Table 1 Description of the structural dataset DS_T and the subset DS_C

1ao7

T/C

A6

H

I

[25]

1fo0

T/C

BM3.3

M

I

[75]

1fyt

T

HA1.7

H

II

[76]

1j8h

T

HA1.7

H

II

[77]

1kj2

T/C

KB5-C20

M

I

[78]

1mi5

T

LC13

H

I

[79]

1mwa

T/C

2C

M

I

[80]

1nam

T/C

BM3.3

M

I

[81]

1oga

T/C

JM22

H

I

[82]

1qse

T

A6

H

I

[35]

1u3h

T

TCR172.10

M

II

[83]

2bnq

T/C

1G4

H

I

[37]

2bnr

T/C

1G4

H

I

[37]

2e7l

T/C

2C m6 [T7]

M

I

[84]

2esv

T/C

KK50.4

H

I

[85]

2f53

T/C

1G4 c49c50

H

I

[38]

2f54

T/C

1G4 AV-wt

H

I

[38]

2gj6

T/C

A6

H

I

[73]

2iam

T

E8

H

II

[86]

2ian

T

E8

H

II

[86]

2nx5

T/C

ELS4

H

I

[87]

2oi9

T/C

2C [T7-wt]

M

I

[84]

2ol3

T/C

BM3.3

M

I

[88]

2p5e

T/C

1G4 c58c61

H

I

[39]

2p5w

T/C

1G4 c58c62

H

I

[39]

2pxy

T

1934.4

M

II

[89]

2pye

T/C

1G4 c5c1

H

I

[39]

2vlk

T/C

JM22

H

I

[90]

2vlr

T/C

JM22

H

I

[90]

3c5z

T

B3K506

M

II

[91]

3c60

T

YAe62

M

II

[91]

3c6l

T

2 W20

M

II

[91]

3d39

T/C

A6

H

I

[92]

3d3v

T/C

A6

H

I

[92]

3dxa

T/C

DM1

H

I

[93]

3e2h

T/C

2C m67 [T7]

M

I

[65]

3e3q

T/C

2C m13 [T7]

M

I

[65]

3ffc

T/C

cf34

H

I

[94]

3gsn

T/C

RA14

H

I

[95]

3h9s

T/C

A6

H

I

[96]

3kpr

T/C

LC13

H

I

[97]

3kps

T/C

LC13

H

I

[97]

3kxf

T/C

SB27

H

I

[98]

3mbe

T

TCR 21.30

M

II

[99]

3mv8

T/C

TK3 Q55H

H

I

[100]

3pwp

T/C

A6

H

I

[101]

3qiu

T

226 TCR

M

II

[102]

3qiw

T

226 TCR

M

II

[102]