TreeModel.select_features

TreeModel.select_features(df_feat=None, strategy=None, param=None)[source]

Select a subset of features from a feature DataFrame using tree-based feature importance.

This is a post-fit step that turns the signals computed by TreeModel.fit() into a row-filtered feature DataFrame: the Monte Carlo feat_importance array (for 'top_k' and 'threshold') and the per-round is_selected_ masks (for 'frequency'). The retained features are chosen by strategy, sized by the single param knob:

'top_k': keep the param features with the highest feat_importance.
'threshold': keep features whose feat_importance is at least param.
'frequency': keep features selected in at least a param fraction of the per-round is_selected_ masks.

Recursive feature elimination (RFE) is itself not a selection strategy here: it is the TreeModel.fit() engine (use_rfe=True) that produces the per-round is_selected_ masks the 'frequency' strategy aggregates; without it every round keeps all features.

Added in version 0.1.0.

Parameters:

df_feat (pd.DataFrame, shape (n_features, n_feature_info)) – Feature DataFrame with a unique identifier, scale information, statistics, and positions for each feature. Rows must be aligned one-to-one with the features used in TreeModel.fit().
strategy (str) – The selection strategy to apply. Valid strategies are: {‘top_k’, ‘threshold’, ‘frequency’}.
param (int or float) – The single selection knob, whose admissible type is fixed by strategy: a positive integer number of features for 'top_k', a minimum importance (>= 0) for 'threshold', or a fraction in (0, 1] of rounds for 'frequency'.

Returns:

df_feat – Feature DataFrame filtered to the selected features, with a reset index.

Return type:

pd.DataFrame, shape (n_selected_features, n_feature_info)

Notes

TreeModel.fit() must be called before using this method.
'frequency' without fit(use_rfe=True) selects every feature (a trivial no-op) and triggers a RuntimeWarning.
A selection that retains no features (e.g. a 'threshold' above every importance) raises a ValueError rather than returning an empty DataFrame.

See also

TreeModel.fit() for fitting the model and the use_rfe recursive feature elimination.
TreeModel.eval() to compare the resulting feature selection against others.

Examples

To demonstrate the TreeModel().select_features() method, we obtain the DOM_GSEC example dataset and its feature set (see [Breimann25]), create the feature matrix, and fit a TreeModel to obtain Monte Carlo feature importance:

import aaanalysis as aa
aa.options["verbose"] = False # Disable verbosity

df_seq = aa.load_dataset(name="DOM_GSEC")
labels = df_seq["label"].to_list()
df_feat = aa.load_features(name="DOM_GSEC").head(50)

# Create feature matrix and fit the model
sf = aa.SequenceFeature()
df_parts = sf.get_df_parts(df_seq=df_seq)
X = sf.feature_matrix(features=df_feat["feature"], df_parts=df_parts)

tm = aa.TreeModel(random_state=0)
tm.fit(X, labels=labels)

<aaanalysis.explainable_ai._tree_model.TreeModel at 0x1180130e0>

The 'top_k' strategy keeps the param features with the highest feature importance:

df_top10 = tm.select_features(df_feat=df_feat, strategy="top_k", param=10)
aa.display_df(df_top10)

	feature	category	subcategory	scale_name	scale_description	abs_auc	abs_mean_dif	mean_dif	std_test	std_ref	p_val_mann_whitney	p_val_fdr_bh	positions	feat_importance	feat_importance_std
1	TMD_C_JMD_C-Seg...3,4)-FINA910104	Conformation	α-helix (C-cap)	α-helix termination	Helix terminati...n et al., 1991)	0.243000	0.085064	0.085064	0.098774	0.096946	0.000000	0.000000	31,32,33,34,35	0.000000	0.000000
2	TMD_C_JMD_C-Seg...3,4)-HUTJ700102	Energy	Entropy	Entropy	Absolute entrop...Hutchens, 1970)	0.229000	0.098224	0.098224	0.106865	0.124608	0.000000	0.000001	31,32,33,34,35	3.111200	3.109955
3	TMD_C_JMD_C-Seg...6,9)-AURR980110	Conformation	α-helix	α-helix (middle)	Normalized posi...ora-Rose, 1998)	0.211000	0.125350	0.125350	0.160819	0.174121	0.000000	0.000005	32,33	1.788800	2.700803
4	TMD_C_JMD_C-Seg...2,3)-AURR980110	Conformation	α-helix	α-helix (middle)	Normalized posi...ora-Rose, 1998)	0.211000	0.077355	0.077355	0.102965	0.107453	0.000000	0.000005	27,28,29,30,31,32,33	3.048800	3.623912
5	TMD_C_JMD_C-Seg...2,3)-CHOP780212	Conformation	β-sheet (C-term)	β-turn (1st residue)	Frequency of th...-Fasman, 1978b)	0.199000	0.065983	-0.065983	0.087814	0.105835	0.000000	0.000016	27,28,29,30,31,32,33	4.106000	5.236574
6	TMD_C_JMD_C-Pat...5,8)-RADA880104	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...olfenden, 1988)	0.197000	0.060758	0.060758	0.050818	0.095267	0.000000	0.000019	25,28	1.658800	3.421774
7	TMD-Pattern(C,4,7)-RADA880104	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...olfenden, 1988)	0.195000	0.060096	0.060096	0.050818	0.095039	0.000000	0.000023	24,27	0.000000	0.000000
8	TMD_C_JMD_C-Seg...,11)-LIFS790102	Conformation	β-strand	β-strand	Conformational ...n-Sander, 1979)	0.189000	0.125674	0.125674	0.183876	0.218813	0.000001	0.000039	28,29	4.729200	4.776785
9	TMD_C_JMD_C-Pat...4,8)-JANJ790102	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...y (Janin, 1979)	0.187000	0.144354	-0.144354	0.181777	0.233103	0.000001	0.000049	33,37	2.833600	3.640617
10	TMD_C_JMD_C-Pat...4,8)-KANM800103	Conformation	α-helix	α-helix	Average relativ...sa-Tsong, 1980)	0.176000	0.087846	0.087846	0.140464	0.157561	0.000004	0.000113	24,28	2.704000	4.076269

The 'threshold' strategy keeps features whose importance is at least param:

df_thr = tm.select_features(df_feat=df_feat, strategy="threshold", param=1.0)
aa.display_df(df_thr)

	feature	category	subcategory	scale_name	scale_description	abs_auc	abs_mean_dif	mean_dif	std_test	std_ref	p_val_mann_whitney	p_val_fdr_bh	positions	feat_importance	feat_importance_std
1	TMD_C_JMD_C-Seg...3,4)-KLEP840101	Energy	Charge	Charge	Net charge (Kle...n et al., 1984)	0.244000	0.103666	0.103666	0.106692	0.110506	0.000000	0.000000	31,32,33,34,35	0.970400	1.438918
2	TMD_C_JMD_C-Seg...3,4)-FINA910104	Conformation	α-helix (C-cap)	α-helix termination	Helix terminati...n et al., 1991)	0.243000	0.085064	0.085064	0.098774	0.096946	0.000000	0.000000	31,32,33,34,35	0.000000	0.000000
3	TMD_C_JMD_C-Seg...6,9)-LEVM760105	Shape	Side chain length	Side chain length	Radius of gyrat... (Levitt, 1976)	0.233000	0.137044	0.137044	0.161683	0.176964	0.000000	0.000001	32,33	1.554800	2.109848
4	TMD_C_JMD_C-Seg...3,4)-HUTJ700102	Energy	Entropy	Entropy	Absolute entrop...Hutchens, 1970)	0.229000	0.098224	0.098224	0.106865	0.124608	0.000000	0.000001	31,32,33,34,35	3.111200	3.109955
5	TMD_C_JMD_C-Seg...6,9)-RADA880106	ASA/Volume	Volume	Accessible surface area (ASA)	Accessible surf...olfenden, 1988)	0.223000	0.095071	0.095071	0.114758	0.132829	0.000000	0.000002	32,33	0.000000	0.000000
6	TMD_C_JMD_C-Seg...2,3)-KLEP840101	Energy	Charge	Charge	Net charge (Kle...n et al., 1984)	0.222000	0.058671	0.058671	0.064895	0.069547	0.000000	0.000001	27,28,29,30,31,32,33	0.000000	0.000000
7	TMD_C_JMD_C-Seg...4,5)-FAUJ880109	Energy	Isoelectric point	Number hydrogen bond donors	Number of hydro...e et al., 1988)	0.215000	0.146661	0.146661	0.174609	0.188034	0.000000	0.000004	33,34,35,36	1.032400	1.510722
8	TMD_C_JMD_C-Seg...3,4)-JANJ780101	ASA/Volume	Accessible surface area (ASA)	ASA (folded protein)	Average accessi...n et al., 1978)	0.215000	0.124317	0.124317	0.166309	0.153364	0.000000	0.000004	31,32,33,34,35	1.080400	1.296094
9	TMD_C_JMD_C-Seg...,10)-WILM950103	Polarity	Hydrophobicity (interface)	Hydrophobicity (interface)	Hydrophobicity ...e et al., 1995)	0.212000	0.141305	-0.141305	0.168603	0.217235	0.000000	0.000005	33,34	1.747200	2.150664
10	TMD_C_JMD_C-Seg...6,9)-AURR980110	Conformation	α-helix	α-helix (middle)	Normalized posi...ora-Rose, 1998)	0.211000	0.125350	0.125350	0.160819	0.174121	0.000000	0.000005	32,33	1.788800	2.700803
11	TMD_C_JMD_C-Seg...2,3)-AURR980110	Conformation	α-helix	α-helix (middle)	Normalized posi...ora-Rose, 1998)	0.211000	0.077355	0.077355	0.102965	0.107453	0.000000	0.000005	27,28,29,30,31,32,33	3.048800	3.623912
12	TMD_C_JMD_C-Seg...6,9)-CHOC760103	ASA/Volume	Buried	Buried	Proportion of r...(Chothia, 1976)	0.205000	0.125868	-0.125868	0.172165	0.188333	0.000000	0.000009	32,33	0.000000	0.000000
13	TMD_C_JMD_C-Seg...4,5)-LEVM760105	Shape	Side chain length	Side chain length	Radius of gyrat... (Levitt, 1976)	0.204000	0.105513	0.105513	0.132849	0.145219	0.000000	0.000009	33,34,35,36	1.992000	2.929460
14	TMD_C_JMD_C-Seg...6,9)-DESM900102	Polarity	Amphiphilicity (α-helix)	Membrane preference	Average membran...i et al., 1990)	0.200000	0.132693	-0.132693	0.184359	0.209008	0.000000	0.000015	32,33	0.000000	0.000000
15	TMD_C_JMD_C-Seg...3,4)-PRAM820102	Shape	Shape and Surface	Slope in Regression	Slope in Regres...nnuswamy, 1982)	0.199000	0.073023	-0.073023	0.087336	0.107750	0.000000	0.000017	31,32,33,34,35	0.616000	0.847660
16	TMD_C_JMD_C-Seg...2,3)-CHOP780212	Conformation	β-sheet (C-term)	β-turn (1st residue)	Frequency of th...-Fasman, 1978b)	0.199000	0.065983	-0.065983	0.087814	0.105835	0.000000	0.000016	27,28,29,30,31,32,33	4.106000	5.236574
17	TMD_C_JMD_C-Seg...6,9)-RICJ880113	Conformation	α-helix (C-cap)	α-helix (C-terminal, inside)	Relative prefer...chardson, 1988)	0.198000	0.138293	0.138293	0.172194	0.198814	0.000000	0.000017	32,33	0.832400	1.383718
18	TMD_C_JMD_C-Pat...5,8)-RADA880104	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...olfenden, 1988)	0.197000	0.060758	0.060758	0.050818	0.095267	0.000000	0.000019	25,28	1.658800	3.421774
19	JMD_N_TMD_N-Seg...1,2)-KARP850101	Structure-Activity	Flexibility	Flexibility (0 ...igid neighbors)	Flexibility par...s-Schulz, 1985)	0.196000	0.062671	0.062671	0.083456	0.090427	0.000000	0.000023	1,2,3,4,5,6,7,8,9,10	1.574400	1.835403
20	TMD-Pattern(C,4,7)-RADA880104	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...olfenden, 1988)	0.195000	0.060096	0.060096	0.050818	0.095039	0.000000	0.000023	24,27	0.000000	0.000000
21	TMD_C_JMD_C-Seg...4,5)-RADA880106	ASA/Volume	Volume	Accessible surface area (ASA)	Accessible surf...olfenden, 1988)	0.193000	0.076770	0.076770	0.092804	0.114150	0.000000	0.000027	33,34,35,36	0.000000	0.000000
22	TMD_C_JMD_C-Seg...4,6)-FAUJ880109	Energy	Isoelectric point	Number hydrogen bond donors	Number of hydro...e et al., 1988)	0.192000	0.125521	0.125521	0.188795	0.177163	0.000000	0.000027	31,32,33	0.000000	0.000000
23	TMD_C_JMD_C-Seg...,11)-LIFS790102	Conformation	β-strand	β-strand	Conformational ...n-Sander, 1979)	0.189000	0.125674	0.125674	0.183876	0.218813	0.000001	0.000039	28,29	4.729200	4.776785
24	TMD_C_JMD_C-Seg...6,9)-TANS770106	Conformation	β-turn (TM helix)	β-turn in double bend	Normalized freq...Scheraga, 1977)	0.189000	0.093759	0.093759	0.136715	0.137320	0.000001	0.000039	32,33	0.000000	0.000000
25	TMD_C_JMD_C-Pat...4,8)-JANJ790102	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...y (Janin, 1979)	0.187000	0.144354	-0.144354	0.181777	0.233103	0.000001	0.000049	33,37	2.833600	3.640617
26	TMD_C_JMD_C-Seg...4,5)-CHOC760103	ASA/Volume	Buried	Buried	Proportion of r...(Chothia, 1976)	0.185000	0.105474	-0.105474	0.157535	0.163039	0.000001	0.000059	33,34,35,36	0.000000	0.000000
27	TMD_C_JMD_C-Seg...6,9)-MITS020101	Polarity	Amphiphilicity	Amphiphilicity	Amphiphilicity ...u et al., 2002)	0.185000	0.101798	0.101798	0.145676	0.155096	0.000001	0.000054	32,33	0.000000	0.000000
28	JMD_N_TMD_N-Pat...,10)-AURR980116	Conformation	α-helix (C-cap)	α-helix (C-terminal, C-cap)	Normalized posi...ora-Rose, 1998)	0.184000	0.112728	-0.112728	0.166431	0.183800	0.000001	0.000061	11,15	0.857600	1.339550
29	JMD_N_TMD_N-Seg...2,4)-ZHOH040101	Structure-Activity	Stability	Stability	The stability s...hou-Zhou, 2004)	0.183000	0.063902	-0.063902	0.090842	0.101427	0.000002	0.000068	6,7,8,9,10	0.823200	1.404583
30	TMD_C_JMD_C-Seg...4,5)-RICJ880113	Conformation	α-helix (C-cap)	α-helix (C-terminal, inside)	Relative prefer...chardson, 1988)	0.182000	0.121315	0.121315	0.147184	0.184212	0.000002	0.000070	33,34,35,36	0.865200	1.553379
31	TMD-Pattern(C,3...,15)-ANDN920101	Structure-Activity	Backbone-dynamics (-CH)	α-CH chemical s...kbone-dynamics)	alpha-CH chemic...n et al., 1992)	0.182000	0.098529	-0.098529	0.141641	0.162412	0.000002	0.000072	16,20,24,28	0.221200	0.519240
32	TMD-Pattern(C,3...,15)-LIFS790102	Conformation	β-strand	β-strand	Conformational ...n-Sander, 1979)	0.182000	0.096246	0.096246	0.160859	0.159538	0.000002	0.000070	16,20,24,28	0.508400	0.738667
33	JMD_N_TMD_N-Seg...2,4)-CIDH920102	Polarity	Hydrophobicity	Hydrophobicity	Normalized hydr...d et al., 1992)	0.182000	0.066394	-0.066394	0.097857	0.103426	0.000002	0.000070	6,7,8,9,10	0.000000	0.000000
34	TMD-Pattern(N,4,7)-AURR980116	Conformation	α-helix (C-cap)	α-helix (C-terminal, C-cap)	Normalized posi...ora-Rose, 1998)	0.181000	0.118349	-0.118349	0.169282	0.185522	0.000002	0.000078	14,17	1.226400	1.510986
35	TMD_C_JMD_C-Seg...,11)-QIAN880134	Conformation	Coil	Coil	Weights for coi...ejnowski, 1988)	0.181000	0.057287	-0.057287	0.072234	0.106512	0.000002	0.000076	28,29	1.919600	2.094497
36	TMD_C_JMD_C-Pat...,12)-ANDN920101	Structure-Activity	Backbone-dynamics (-CH)	α-CH chemical s...kbone-dynamics)	alpha-CH chemic...n et al., 1992)	0.180000	0.096784	-0.096784	0.151260	0.170153	0.000002	0.000084	25,29,32	0.356800	0.617224
37	TMD-PeriodicPat...3,4)-VELV850101	Energy	Electron-ion interaction pot.	Electron-ion in...ction potential	Electron-ion in...c et al., 1985)	0.180000	0.069277	-0.069277	0.094949	0.119524	0.000002	0.000082	13,16,20,23,27	1.818000	2.308293
38	TMD_C_JMD_C-Seg...2,2)-FAUJ880109	Energy	Isoelectric point	Number hydrogen bond donors	Number of hydro...e et al., 1988)	0.180000	0.067391	0.067391	0.098544	0.113033	0.000002	0.000080	31,32,33,34,35,36,37,38,39,40	0.635200	1.205475
39	JMD_N_TMD_N-Pat...,15)-CHAM830104	Shape	Side chain length	n atoms in side chain (2+1)	The number of a...-Charton, 1983)	0.179000	0.115042	-0.115042	0.151938	0.189623	0.000002	0.000068	6,9,12,15	0.648400	1.061142
40	JMD_N_TMD_N-Per...4,3)-QIAN880138	Conformation	Coil (C-term)	Coil (C-terminal)	Weights for coi...ejnowski, 1988)	0.179000	0.069852	0.069852	0.103576	0.116589	0.000003	0.000093	3,6,10,13,17,20	0.385200	0.555965
41	TMD_C_JMD_C-Pat...4,8)-KANM800103	Conformation	α-helix	α-helix	Average relativ...sa-Tsong, 1980)	0.176000	0.087846	0.087846	0.140464	0.157561	0.000004	0.000113	24,28	2.704000	4.076269
42	TMD_C_JMD_C-Pat...,12)-FAUJ880108	Energy	Electron-ion interaction pot.	Electrical Effect	Localized Elect...e et al., 1988)	0.176000	0.064253	-0.064253	0.092619	0.113588	0.000004	0.000113	21,24,28,32	0.826400	1.303426
43	TMD-Pattern(C,4,7)-QIAN880134	Conformation	Coil	Coil	Weights for coi...ejnowski, 1988)	0.176000	0.056675	-0.056675	0.099355	0.114698	0.000004	0.000113	24,27	0.372000	0.882270
44	TMD_C_JMD_C-Seg...4,5)-TANS770106	Conformation	β-turn (TM helix)	β-turn in double bend	Normalized freq...Scheraga, 1977)	0.175000	0.078020	0.078020	0.113536	0.125285	0.000005	0.000129	33,34,35,36	0.000000	0.000000
45	TMD_C_JMD_C-Seg...2,3)-WILM950103	Polarity	Hydrophobicity (interface)	Hydrophobicity (interface)	Hydrophobicity ...e et al., 1995)	0.175000	0.055597	-0.055597	0.089100	0.105827	0.000005	0.000126	27,28,29,30,31,32,33	0.664000	1.089536
46	TMD_C_JMD_C-Seg...4,5)-YUTK870103	Energy	Free energy (unfolding)	Free energy (unfolding)	Activation Gibb...i et al., 1987)	0.174000	0.123237	-0.123237	0.192743	0.197652	0.000005	0.000134	33,34,35,36	0.000000	0.000000

The 'frequency' strategy keeps features selected in at least param (a fraction) of the per-round masks. These masks only vary when recursive feature elimination is enabled, so fit with use_rfe=True first:

tm = aa.TreeModel(random_state=0)
tm.fit(X, labels=labels, use_rfe=True, n_feat_min=10, n_feat_max=25)
df_freq = tm.select_features(df_feat=df_feat, strategy="frequency", param=0.5)
aa.display_df(df_freq)

	feature	category	subcategory	scale_name	scale_description	abs_auc	abs_mean_dif	mean_dif	std_test	std_ref	p_val_mann_whitney	p_val_fdr_bh	positions	feat_importance	feat_importance_std
1	TMD_C_JMD_C-Seg...3,4)-FINA910104	Conformation	α-helix (C-cap)	α-helix termination	Helix terminati...n et al., 1991)	0.243000	0.085064	0.085064	0.098774	0.096946	0.000000	0.000000	31,32,33,34,35	0.000000	0.000000
2	TMD_C_JMD_C-Seg...6,9)-LEVM760105	Shape	Side chain length	Side chain length	Radius of gyrat... (Levitt, 1976)	0.233000	0.137044	0.137044	0.161683	0.176964	0.000000	0.000001	32,33	1.554800	2.109848
3	TMD_C_JMD_C-Seg...6,9)-AURR980110	Conformation	α-helix	α-helix (middle)	Normalized posi...ora-Rose, 1998)	0.211000	0.125350	0.125350	0.160819	0.174121	0.000000	0.000005	32,33	1.788800	2.700803
4	TMD_C_JMD_C-Seg...2,3)-AURR980110	Conformation	α-helix	α-helix (middle)	Normalized posi...ora-Rose, 1998)	0.211000	0.077355	0.077355	0.102965	0.107453	0.000000	0.000005	27,28,29,30,31,32,33	3.048800	3.623912
5	TMD_C_JMD_C-Seg...4,5)-LEVM760105	Shape	Side chain length	Side chain length	Radius of gyrat... (Levitt, 1976)	0.204000	0.105513	0.105513	0.132849	0.145219	0.000000	0.000009	33,34,35,36	1.992000	2.929460
6	TMD_C_JMD_C-Seg...2,3)-CHOP780212	Conformation	β-sheet (C-term)	β-turn (1st residue)	Frequency of th...-Fasman, 1978b)	0.199000	0.065983	-0.065983	0.087814	0.105835	0.000000	0.000016	27,28,29,30,31,32,33	4.106000	5.236574
7	TMD_C_JMD_C-Pat...5,8)-RADA880104	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...olfenden, 1988)	0.197000	0.060758	0.060758	0.050818	0.095267	0.000000	0.000019	25,28	1.658800	3.421774
8	JMD_N_TMD_N-Seg...1,2)-KARP850101	Structure-Activity	Flexibility	Flexibility (0 ...igid neighbors)	Flexibility par...s-Schulz, 1985)	0.196000	0.062671	0.062671	0.083456	0.090427	0.000000	0.000023	1,2,3,4,5,6,7,8,9,10	1.574400	1.835403
9	TMD-Pattern(C,4,7)-RADA880104	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...olfenden, 1988)	0.195000	0.060096	0.060096	0.050818	0.095039	0.000000	0.000023	24,27	0.000000	0.000000
10	TMD_C_JMD_C-Seg...,11)-LIFS790102	Conformation	β-strand	β-strand	Conformational ...n-Sander, 1979)	0.189000	0.125674	0.125674	0.183876	0.218813	0.000001	0.000039	28,29	4.729200	4.776785
11	TMD_C_JMD_C-Pat...4,8)-JANJ790102	Energy	Free energy (unfolding)	Transfer free e...(TFE) to inside	Transfer free e...y (Janin, 1979)	0.187000	0.144354	-0.144354	0.181777	0.233103	0.000001	0.000049	33,37	2.833600	3.640617
12	TMD_C_JMD_C-Seg...4,5)-RICJ880113	Conformation	α-helix (C-cap)	α-helix (C-terminal, inside)	Relative prefer...chardson, 1988)	0.182000	0.121315	0.121315	0.147184	0.184212	0.000002	0.000070	33,34,35,36	0.865200	1.553379
13	TMD_C_JMD_C-Seg...,11)-QIAN880134	Conformation	Coil	Coil	Weights for coi...ejnowski, 1988)	0.181000	0.057287	-0.057287	0.072234	0.106512	0.000002	0.000076	28,29	1.919600	2.094497
14	TMD-PeriodicPat...3,4)-VELV850101	Energy	Electron-ion interaction pot.	Electron-ion in...ction potential	Electron-ion in...c et al., 1985)	0.180000	0.069277	-0.069277	0.094949	0.119524	0.000002	0.000082	13,16,20,23,27	1.818000	2.308293
15	TMD_C_JMD_C-Pat...4,8)-KANM800103	Conformation	α-helix	α-helix	Average relativ...sa-Tsong, 1980)	0.176000	0.087846	0.087846	0.140464	0.157561	0.000004	0.000113	24,28	2.704000	4.076269