REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gog_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASAPIGSAIS RNNWAVTcDS AQSGNEcNKA IDGNKDTFWH TFYGANGDPK DATA SEQUENCE PPHTYTIDMK TTQNVNGLSM LPRQDGNQNG WIGRHEVYLS SDGTNWGSPV DATA SEQUENCE ASGSWFADST TKYSNFETRP ARYVRLVAIT EANGQPWTSI AEINVFQASS DATA SEQUENCE YTAPQPGLGR WGPTIDLPIV PAAAAIEPTS GRVLMWSSYR NDAFGGSPGG DATA SEQUENCE ITLTSSWDPS TGIVSDRTVT VTKHDMFCPG ISMDGNGQIV VTGGNDAKKT DATA SEQUENCE SLYDSSSDSW IPGPDMQVAR GYQSSATMSD GRVFTIGGSW SGGVFEKNGE DATA SEQUENCE VYSPSSKTWT SLPNAKVNPM LTADKQGLYR SDNHAWLFGW KKGSVFQAGP DATA SEQUENCE STAMNWYYTS GSGDVKSAGK RQSNRGVAPD AMCGNAVMYD AVKGKILTFG DATA SEQUENCE GSPDYQDSDA TTNAHIITLG EPGTSPNTVF ASNGLYFART FHTSVVLPDG DATA SEQUENCE STFITGGQRR GIPFEDSTPV FTPEIYVPEQ DTFYKQNPNS IVRVYHSISL DATA SEQUENCE LLPDGRVFNG GGGLCGDCTT NHFDAQIFTP NYLYNSNGNL ATRPKITRTS DATA SEQUENCE TQSVKVGGRI TISTDSSISK ASLIRYGTAT HTVNTDQRRI PLTLTNNGGN DATA SEQUENCE SYSFQVPSDS GVALPGYWML FVMNSAGVPS VASTIRVTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.084 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 S N -1.508 114.222 115.700 0.051 0.000 2.851 2 S HA 0.996 5.461 4.470 -0.007 0.000 0.313 2 S C -0.735 173.565 174.600 -0.500 0.000 1.163 2 S CA 0.406 58.523 58.200 -0.138 0.000 0.850 2 S CB 1.632 64.894 63.200 0.104 0.000 1.245 2 S HN 2.606 nan 8.310 nan 0.000 0.558 3 A N 1.411 123.676 122.820 -0.924 0.000 2.608 3 A HA 0.809 5.124 4.320 -0.007 0.000 0.292 3 A C -3.174 173.783 177.584 -1.044 0.000 1.066 3 A CA -1.175 50.292 52.037 -0.949 0.000 0.676 3 A CB 1.428 20.160 19.000 -0.447 0.000 1.277 3 A HN 0.544 nan 8.150 nan 0.000 0.413 4 P HA 0.470 nan 4.420 nan 0.000 0.285 4 P C 0.483 177.514 177.300 -0.449 0.000 1.269 4 P CA -0.559 62.120 63.100 -0.703 0.000 0.844 4 P CB 0.984 31.937 31.700 -1.245 0.000 1.094 5 I N -2.282 118.096 120.570 -0.320 0.000 3.578 5 I HA 0.346 4.512 4.170 -0.007 0.000 0.295 5 I C 0.668 176.702 176.117 -0.138 0.000 1.280 5 I CA 0.103 61.291 61.300 -0.186 0.000 1.347 5 I CB -0.219 37.691 38.000 -0.149 0.000 1.051 5 I HN 0.221 nan 8.210 nan 0.000 0.460 6 G N 0.899 109.622 108.800 -0.128 0.000 3.140 6 G HA2 0.602 4.557 3.960 -0.007 0.000 0.271 6 G HA3 0.602 4.557 3.960 -0.007 0.000 0.271 6 G C -1.095 173.917 174.900 0.188 0.000 1.370 6 G CA -0.244 44.884 45.100 0.047 0.000 1.014 6 G HN 0.300 nan 8.290 nan 0.000 0.541 7 S N -0.926 114.928 115.700 0.257 0.000 2.509 7 S HA 0.712 5.178 4.470 -0.007 0.000 0.297 7 S C 0.281 175.068 174.600 0.312 0.000 1.118 7 S CA -0.047 58.330 58.200 0.294 0.000 1.074 7 S CB 1.540 64.825 63.200 0.142 0.000 1.038 7 S HN 1.569 nan 8.310 nan 0.000 0.498 8 A N 2.952 125.934 122.820 0.270 0.000 2.565 8 A HA 0.383 4.699 4.320 -0.007 0.000 0.237 8 A C 0.150 177.686 177.584 -0.079 0.000 1.053 8 A CA -0.223 51.732 52.037 -0.136 0.000 0.755 8 A CB -0.557 18.388 19.000 -0.092 0.000 0.980 8 A HN 0.850 nan 8.150 nan 0.000 0.506 9 I N 2.028 122.525 120.570 -0.122 0.000 2.396 9 I HA 0.165 4.331 4.170 -0.007 0.000 0.292 9 I C 0.806 176.855 176.117 -0.114 0.000 0.999 9 I CA -0.131 61.185 61.300 0.027 0.000 1.310 9 I CB 1.643 39.788 38.000 0.242 0.000 1.404 9 I HN 0.733 nan 8.210 nan 0.000 0.496 10 S N 5.964 121.591 115.700 -0.122 0.000 2.498 10 S HA 0.192 4.657 4.470 -0.007 0.000 0.281 10 S C 0.716 174.947 174.600 -0.615 0.000 1.265 10 S CA -0.608 57.428 58.200 -0.272 0.000 1.071 10 S CB 0.533 63.635 63.200 -0.163 0.000 0.894 10 S HN 0.583 nan 8.310 nan 0.000 0.491 11 R N 1.920 121.863 120.500 -0.929 0.000 2.335 11 R HA 0.085 4.421 4.340 -0.007 0.000 0.223 11 R C 0.739 176.607 176.300 -0.720 0.000 0.940 11 R CA -0.212 55.008 56.100 -1.466 0.000 1.086 11 R CB -0.290 29.308 30.300 -1.170 0.000 1.073 11 R HN 0.583 nan 8.270 nan 0.000 0.504 12 N N 1.828 120.279 118.700 -0.416 0.000 2.006 12 N HA -0.178 4.558 4.740 -0.007 0.000 0.196 12 N C 1.156 176.612 175.510 -0.090 0.000 1.070 12 N CA 1.503 54.440 53.050 -0.189 0.000 0.859 12 N CB -0.501 37.916 38.487 -0.116 0.000 1.060 12 N HN 0.087 nan 8.380 nan 0.000 0.424 13 N N -0.158 118.528 118.700 -0.023 0.000 2.573 13 N HA -0.059 4.676 4.740 -0.007 0.000 0.187 13 N C -0.440 175.191 175.510 0.202 0.000 1.107 13 N CA 0.157 53.255 53.050 0.080 0.000 0.918 13 N CB -0.064 38.483 38.487 0.100 0.000 0.966 13 N HN 0.287 nan 8.380 nan 0.000 0.448 14 W N 0.884 122.168 121.300 -0.026 0.000 2.148 14 W HA 0.416 5.073 4.660 -0.005 0.000 0.347 14 W C 0.337 176.844 176.519 -0.019 0.000 1.288 14 W CA -1.526 55.803 57.345 -0.026 0.000 1.252 14 W CB -0.330 29.124 29.460 -0.010 0.000 1.156 14 W HN -0.166 nan 8.180 nan 0.000 0.580 15 A N 2.584 125.528 122.820 0.207 0.000 2.353 15 A HA 0.706 5.022 4.320 -0.007 0.000 0.299 15 A C -0.989 176.622 177.584 0.046 0.000 1.089 15 A CA -0.694 51.400 52.037 0.095 0.000 0.736 15 A CB 0.994 20.023 19.000 0.048 0.000 1.195 15 A HN 0.669 nan 8.150 nan 0.000 0.447 16 V N 0.171 120.089 119.914 0.006 0.000 2.715 16 V HA 0.964 5.080 4.120 -0.007 0.000 0.310 16 V C -0.327 175.614 176.094 -0.255 0.000 1.054 16 V CA -0.444 61.774 62.300 -0.138 0.000 0.928 16 V CB 1.526 33.275 31.823 -0.122 0.000 1.007 16 V HN 0.805 nan 8.190 nan 0.000 0.437 17 T N 2.444 116.763 114.554 -0.391 0.000 2.886 17 T HA 0.656 5.002 4.350 -0.007 0.000 0.292 17 T C -0.616 173.733 174.700 -0.584 0.000 1.012 17 T CA -0.350 61.534 62.100 -0.359 0.000 0.982 17 T CB 1.297 70.053 68.868 -0.187 0.000 1.018 17 T HN 0.991 nan 8.240 nan 0.000 0.451 18 c N 2.129 120.445 118.600 -0.472 0.000 2.779 18 c HA 0.492 5.057 4.570 -0.007 0.000 0.314 18 c C 1.688 175.693 174.090 -0.141 0.000 1.231 18 c CA -0.735 55.308 56.329 -0.477 0.000 1.652 18 c CB 1.878 43.989 42.510 -0.664 0.000 2.198 18 c HN 1.085 nan 8.230 nan 0.000 0.483 19 D N 0.848 121.263 120.400 0.024 0.000 2.149 19 D HA -0.042 4.593 4.640 -0.007 0.000 0.201 19 D C 0.369 176.665 176.300 -0.006 0.000 0.972 19 D CA 1.001 55.038 54.000 0.062 0.000 0.835 19 D CB 0.135 41.021 40.800 0.142 0.000 0.966 19 D HN 0.524 nan 8.370 nan 0.000 0.476 20 S N -1.258 114.435 115.700 -0.012 0.000 2.607 20 S HA 0.755 5.221 4.470 -0.007 0.000 0.273 20 S C -1.185 173.459 174.600 0.074 0.000 1.148 20 S CA -0.542 57.400 58.200 -0.431 0.000 0.833 20 S CB 2.358 64.941 63.200 -1.028 0.000 1.130 20 S HN 0.560 nan 8.310 nan 0.000 0.470 21 A N 1.235 124.061 122.820 0.009 0.000 2.500 21 A HA 0.564 4.880 4.320 -0.007 0.000 0.291 21 A C -1.228 176.619 177.584 0.439 0.000 1.048 21 A CA -0.634 51.639 52.037 0.393 0.000 0.791 21 A CB 1.071 20.352 19.000 0.468 0.000 1.309 21 A HN 0.609 nan 8.150 nan 0.000 0.397 22 Q N 1.510 121.564 119.800 0.422 0.000 2.288 22 Q HA 0.387 4.722 4.340 -0.007 0.000 0.254 22 Q C 0.375 176.497 176.000 0.204 0.000 0.932 22 Q CA -0.086 55.926 55.803 0.349 0.000 0.902 22 Q CB 1.097 29.984 28.738 0.249 0.000 1.203 22 Q HN 0.915 nan 8.270 nan 0.000 0.415 23 S N 0.823 116.596 115.700 0.121 0.000 2.544 23 S HA 0.279 4.745 4.470 -0.007 0.000 0.290 23 S C 1.053 175.669 174.600 0.027 0.000 1.276 23 S CA 0.105 58.346 58.200 0.068 0.000 1.075 23 S CB 0.620 63.837 63.200 0.028 0.000 0.849 23 S HN 0.979 nan 8.310 nan 0.000 0.494 24 G N 3.257 112.072 108.800 0.024 0.000 2.254 24 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.225 24 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.225 24 G C 0.030 174.898 174.900 -0.053 0.000 1.003 24 G CA -0.037 45.046 45.100 -0.028 0.000 0.622 24 G HN 0.732 nan 8.290 nan 0.000 0.507 25 N N 1.252 119.968 118.700 0.026 0.000 2.541 25 N HA 0.412 5.147 4.740 -0.007 0.000 0.297 25 N C -0.648 175.034 175.510 0.287 0.000 1.503 25 N CA -0.492 52.603 53.050 0.074 0.000 0.919 25 N CB 0.670 39.214 38.487 0.094 0.000 1.305 25 N HN 0.312 nan 8.380 nan 0.000 0.501 26 E N 0.042 120.384 120.200 0.236 0.000 2.415 26 E HA -0.051 4.295 4.350 -0.007 0.000 0.262 26 E C 0.875 177.687 176.600 0.354 0.000 1.038 26 E CA -0.208 56.355 56.400 0.272 0.000 0.921 26 E CB 0.499 30.289 29.700 0.151 0.000 0.950 26 E HN 0.173 nan 8.360 nan 0.000 0.438 27 c N 2.845 121.569 118.600 0.207 0.000 2.375 27 c HA -0.235 4.330 4.570 -0.007 0.000 0.274 27 c C 2.108 176.274 174.090 0.127 0.000 1.190 27 c CA 1.820 58.074 56.329 -0.124 0.000 1.775 27 c CB -1.044 41.255 42.510 -0.351 0.000 2.067 27 c HN 0.904 nan 8.230 nan 0.000 0.463 28 N N 0.012 118.787 118.700 0.125 0.000 2.520 28 N HA -0.109 4.627 4.740 -0.007 0.000 0.185 28 N C 1.228 176.843 175.510 0.174 0.000 1.068 28 N CA 1.048 54.188 53.050 0.151 0.000 0.911 28 N CB -0.563 37.979 38.487 0.092 0.000 0.961 28 N HN 0.449 nan 8.380 nan 0.000 0.446 29 K N 0.925 121.448 120.400 0.205 0.000 2.283 29 K HA 0.102 4.418 4.320 -0.007 0.000 0.202 29 K C 1.782 178.508 176.600 0.209 0.000 1.048 29 K CA 0.940 57.333 56.287 0.177 0.000 0.948 29 K CB -0.604 32.001 32.500 0.176 0.000 0.742 29 K HN 0.382 nan 8.250 nan 0.000 0.458 30 A N 1.259 124.251 122.820 0.286 0.000 2.168 30 A HA -0.016 4.300 4.320 -0.007 0.000 0.215 30 A C 1.619 179.288 177.584 0.142 0.000 1.152 30 A CA 0.737 52.907 52.037 0.222 0.000 0.716 30 A CB -0.556 18.587 19.000 0.239 0.000 0.794 30 A HN 0.424 nan 8.150 nan 0.000 0.465 31 I N -3.847 116.817 120.570 0.157 0.000 3.426 31 I HA 0.287 4.453 4.170 -0.007 0.000 0.329 31 I C 0.406 176.537 176.117 0.024 0.000 1.553 31 I CA 0.013 61.366 61.300 0.088 0.000 1.019 31 I CB 0.640 38.727 38.000 0.145 0.000 1.376 31 I HN 0.028 nan 8.210 nan 0.000 0.525 32 D N 1.356 121.782 120.400 0.042 0.000 2.271 32 D HA 0.127 4.762 4.640 -0.007 0.000 0.206 32 D C 1.664 177.961 176.300 -0.005 0.000 0.967 32 D CA 1.205 55.216 54.000 0.018 0.000 0.867 32 D CB 0.125 40.949 40.800 0.039 0.000 0.960 32 D HN 0.500 nan 8.370 nan 0.000 0.509 33 G N 0.163 108.962 108.800 -0.002 0.000 2.179 33 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.220 33 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.220 33 G C -0.092 174.812 174.900 0.006 0.000 0.990 33 G CA 0.020 45.111 45.100 -0.015 0.000 0.646 33 G HN 0.541 nan 8.290 nan 0.000 0.517 34 N N 0.743 119.457 118.700 0.024 0.000 2.479 34 N HA 0.334 5.070 4.740 -0.007 0.000 0.261 34 N C 1.285 176.833 175.510 0.063 0.000 0.979 34 N CA -0.065 53.006 53.050 0.036 0.000 0.930 34 N CB 1.271 39.778 38.487 0.034 0.000 1.172 34 N HN 0.479 nan 8.380 nan 0.000 0.499 35 K N 2.064 122.497 120.400 0.054 0.000 2.515 35 K HA 0.002 4.318 4.320 -0.007 0.000 0.196 35 K C -0.178 176.486 176.600 0.108 0.000 1.038 35 K CA 1.081 57.408 56.287 0.067 0.000 0.967 35 K CB 0.349 32.870 32.500 0.035 0.000 0.780 35 K HN 0.262 nan 8.250 nan 0.000 0.483 36 D N 1.252 121.717 120.400 0.107 0.000 2.346 36 D HA -0.032 4.604 4.640 -0.007 0.000 0.206 36 D C 0.203 176.615 176.300 0.187 0.000 1.001 36 D CA 0.867 54.948 54.000 0.136 0.000 0.871 36 D CB 0.546 41.396 40.800 0.083 0.000 0.943 36 D HN 0.442 nan 8.370 nan 0.000 0.518 37 T N -0.789 113.854 114.554 0.149 0.000 2.823 37 T HA 0.604 4.950 4.350 -0.007 0.000 0.279 37 T C -0.361 174.480 174.700 0.236 0.000 0.998 37 T CA -0.955 61.202 62.100 0.095 0.000 0.994 37 T CB 1.214 70.096 68.868 0.024 0.000 0.960 37 T HN -0.002 nan 8.240 nan 0.000 0.448 38 F N 0.103 120.124 119.950 0.118 0.000 2.601 38 F HA 0.757 5.280 4.527 -0.007 0.000 0.309 38 F C -0.951 174.998 175.800 0.248 0.000 1.089 38 F CA -2.173 55.926 58.000 0.165 0.000 0.940 38 F CB 0.867 39.935 39.000 0.115 0.000 1.273 38 F HN 0.826 nan 8.300 nan 0.000 0.450 39 W N 4.734 126.243 121.300 0.349 0.000 2.218 39 W HA 0.514 5.169 4.660 -0.008 0.000 0.326 39 W C -1.322 175.448 176.519 0.418 0.000 1.276 39 W CA 0.009 57.540 57.345 0.310 0.000 1.210 39 W CB 0.379 30.046 29.460 0.345 0.000 1.143 39 W HN 0.808 nan 8.180 nan 0.000 0.563 40 H N 3.657 122.477 119.070 -0.417 0.000 2.954 40 H HA 0.237 4.790 4.556 -0.006 0.000 0.361 40 H C -0.237 174.798 175.328 -0.490 0.000 1.122 40 H CA -0.024 55.758 56.048 -0.443 0.000 1.217 40 H CB 1.634 31.398 29.762 0.004 0.000 1.776 40 H HN 0.545 nan 8.280 nan 0.000 0.533 41 T N 0.885 115.196 114.554 -0.405 0.000 2.726 41 T HA 0.257 4.603 4.350 -0.007 0.000 0.294 41 T C 0.592 175.531 174.700 0.399 0.000 1.013 41 T CA -0.583 61.427 62.100 -0.149 0.000 0.996 41 T CB 0.369 68.911 68.868 -0.543 0.000 1.016 41 T HN 0.190 nan 8.240 nan 0.000 0.529 42 F N 2.222 122.342 119.950 0.284 0.000 2.563 42 F HA 0.401 4.924 4.527 -0.006 0.000 0.363 42 F C 0.362 176.465 175.800 0.505 0.000 1.123 42 F CA -0.904 57.278 58.000 0.304 0.000 1.307 42 F CB -0.728 38.394 39.000 0.204 0.000 1.115 42 F HN 0.706 nan 8.300 nan 0.000 0.592 43 Y N -0.902 119.606 120.300 0.348 0.000 2.689 43 Y HA 0.731 5.276 4.550 -0.007 0.000 0.333 43 Y C 0.465 176.421 175.900 0.093 0.000 1.190 43 Y CA -1.660 56.592 58.100 0.254 0.000 1.063 43 Y CB 0.498 38.910 38.460 -0.081 0.000 1.294 43 Y HN 0.859 nan 8.280 nan 0.000 0.466 44 G N 1.104 109.996 108.800 0.153 0.000 2.686 44 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.329 44 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.329 44 G C 1.180 176.062 174.900 -0.031 0.000 1.187 44 G CA 1.673 46.781 45.100 0.013 0.000 0.965 44 G HN 1.890 nan 8.290 nan 0.000 0.549 45 A N 0.444 123.182 122.820 -0.137 0.000 2.239 45 A HA 0.240 4.555 4.320 -0.007 0.000 0.209 45 A C 1.856 179.329 177.584 -0.185 0.000 1.171 45 A CA 1.833 53.787 52.037 -0.139 0.000 0.768 45 A CB -0.382 18.521 19.000 -0.162 0.000 0.790 45 A HN 0.626 nan 8.150 nan 0.000 0.478 46 N N -1.164 117.402 118.700 -0.224 0.000 2.220 46 N HA 0.343 5.078 4.740 -0.007 0.000 0.195 46 N C 0.588 176.005 175.510 -0.155 0.000 1.123 46 N CA 0.321 53.133 53.050 -0.397 0.000 0.874 46 N CB 0.667 38.638 38.487 -0.860 0.000 0.995 46 N HN 0.543 nan 8.380 nan 0.000 0.498 47 G N 1.122 109.931 108.800 0.016 0.000 2.712 47 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.683 47 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.683 47 G C -1.561 173.522 174.900 0.306 0.000 1.320 47 G CA -0.792 44.392 45.100 0.140 0.000 0.847 47 G HN 0.182 nan 8.290 nan 0.000 0.553 48 D N 1.811 122.392 120.400 0.301 0.000 2.517 48 D HA 0.361 4.997 4.640 -0.007 0.000 0.301 48 D C -2.257 174.164 176.300 0.202 0.000 1.202 48 D CA -0.793 53.421 54.000 0.357 0.000 0.910 48 D CB 1.196 42.197 40.800 0.335 0.000 1.021 48 D HN 0.292 nan 8.370 nan 0.000 0.499 49 P HA 0.037 nan 4.420 nan 0.000 0.267 49 P C 0.305 177.730 177.300 0.208 0.000 1.209 49 P CA 0.040 63.276 63.100 0.228 0.000 0.763 49 P CB 1.285 33.172 31.700 0.311 0.000 0.816 50 K N 4.503 124.936 120.400 0.056 0.000 2.180 50 K HA 0.261 4.576 4.320 -0.007 0.000 0.251 50 K C -2.030 174.416 176.600 -0.256 0.000 1.014 50 K CA -1.459 54.799 56.287 -0.048 0.000 0.913 50 K CB -0.317 32.135 32.500 -0.080 0.000 1.008 50 K HN 0.381 nan 8.250 nan 0.000 0.490 51 P HA 0.170 nan 4.420 nan 0.000 0.274 51 P C -2.562 174.556 177.300 -0.304 0.000 1.246 51 P CA -1.389 61.393 63.100 -0.529 0.000 0.795 51 P CB -0.484 31.118 31.700 -0.163 0.000 1.006 52 P HA 0.145 nan 4.420 nan 0.000 0.268 52 P C -0.495 176.571 177.300 -0.391 0.000 1.205 52 P CA 0.671 63.633 63.100 -0.229 0.000 0.771 52 P CB 0.161 31.802 31.700 -0.099 0.000 0.858 53 H N 0.428 119.558 119.070 0.100 0.000 2.622 53 H HA 0.549 5.101 4.556 -0.006 0.000 0.363 53 H C -0.286 175.176 175.328 0.223 0.000 1.151 53 H CA -0.205 55.954 56.048 0.185 0.000 1.184 53 H CB 1.980 31.879 29.762 0.229 0.000 1.643 53 H HN 0.257 nan 8.280 nan 0.000 0.531 54 T N 1.953 116.716 114.554 0.349 0.000 2.912 54 T HA 0.256 4.602 4.350 -0.007 0.000 0.299 54 T C -1.381 173.357 174.700 0.064 0.000 1.052 54 T CA -0.615 61.586 62.100 0.168 0.000 0.996 54 T CB 1.604 70.470 68.868 -0.003 0.000 1.070 54 T HN 0.400 nan 8.240 nan 0.000 0.465 55 Y N 1.954 122.195 120.300 -0.097 0.000 2.326 55 Y HA 0.519 5.064 4.550 -0.008 0.000 0.329 55 Y C -0.401 175.408 175.900 -0.151 0.000 0.973 55 Y CA -0.463 57.487 58.100 -0.250 0.000 1.162 55 Y CB 1.341 39.670 38.460 -0.218 0.000 1.147 55 Y HN 0.611 nan 8.280 nan 0.000 0.456 56 T N 7.132 121.538 114.554 -0.247 0.000 2.807 56 T HA 0.638 4.984 4.350 -0.007 0.000 0.279 56 T C -0.653 174.018 174.700 -0.048 0.000 0.993 56 T CA -0.487 61.568 62.100 -0.074 0.000 0.970 56 T CB 1.047 69.883 68.868 -0.053 0.000 0.950 56 T HN 0.440 nan 8.240 nan 0.000 0.441 57 I N 2.337 122.935 120.570 0.048 0.000 2.509 57 I HA 0.416 4.582 4.170 -0.007 0.000 0.293 57 I C -0.731 175.313 176.117 -0.122 0.000 1.020 57 I CA -0.762 60.486 61.300 -0.088 0.000 1.088 57 I CB 2.034 39.854 38.000 -0.300 0.000 1.267 57 I HN 0.496 nan 8.210 nan 0.000 0.430 58 D N 6.278 126.546 120.400 -0.220 0.000 2.453 58 D HA 0.361 4.997 4.640 -0.007 0.000 0.238 58 D C 0.258 176.303 176.300 -0.425 0.000 1.088 58 D CA -0.395 53.373 54.000 -0.387 0.000 0.854 58 D CB 1.292 41.948 40.800 -0.240 0.000 1.076 58 D HN 0.444 nan 8.370 nan 0.000 0.533 59 M N 2.453 121.705 119.600 -0.580 0.000 2.618 59 M HA 0.003 4.479 4.480 -0.007 0.000 0.240 59 M C 0.948 177.156 176.300 -0.153 0.000 1.123 59 M CA 0.072 55.082 55.300 -0.482 0.000 1.060 59 M CB 0.079 32.379 32.600 -0.500 0.000 1.535 59 M HN 0.318 nan 8.290 nan 0.000 0.507 60 K N -1.277 118.978 120.400 -0.242 0.000 3.443 60 K HA -0.184 4.132 4.320 -0.007 0.000 0.323 60 K C 0.653 177.184 176.600 -0.116 0.000 0.757 60 K CA 1.975 58.179 56.287 -0.138 0.000 1.417 60 K CB -1.584 30.907 32.500 -0.015 0.000 1.338 60 K HN 0.482 nan 8.250 nan 0.000 0.459 61 T N -0.217 114.276 114.554 -0.102 0.000 2.864 61 T HA 0.432 4.777 4.350 -0.007 0.000 0.289 61 T C -1.074 173.578 174.700 -0.080 0.000 1.082 61 T CA -0.121 61.940 62.100 -0.065 0.000 1.009 61 T CB 1.933 70.794 68.868 -0.011 0.000 1.234 61 T HN 0.052 nan 8.240 nan 0.000 0.526 62 T N 3.754 118.279 114.554 -0.049 0.000 2.749 62 T HA 0.464 4.810 4.350 -0.007 0.000 0.295 62 T C -0.574 174.113 174.700 -0.022 0.000 0.936 62 T CA -0.520 61.554 62.100 -0.043 0.000 1.060 62 T CB 0.547 69.393 68.868 -0.036 0.000 0.904 62 T HN 0.385 nan 8.240 nan 0.000 0.500 63 Q N 2.466 122.255 119.800 -0.018 0.000 2.394 63 Q HA 0.353 4.689 4.340 -0.007 0.000 0.273 63 Q C -0.599 175.405 176.000 0.006 0.000 1.089 63 Q CA -0.986 54.825 55.803 0.012 0.000 0.812 63 Q CB 1.533 30.295 28.738 0.041 0.000 1.353 63 Q HN 0.414 nan 8.270 nan 0.000 0.438 64 N N 1.258 119.971 118.700 0.022 0.000 2.739 64 N HA 0.126 4.861 4.740 -0.007 0.000 0.266 64 N C -0.554 175.002 175.510 0.077 0.000 1.168 64 N CA 0.063 53.124 53.050 0.020 0.000 1.055 64 N CB 0.306 38.831 38.487 0.064 0.000 1.393 64 N HN 0.243 nan 8.380 nan 0.000 0.514 65 V N 2.587 122.565 119.914 0.107 0.000 2.572 65 V HA 0.064 4.180 4.120 -0.007 0.000 0.291 65 V C 1.149 177.369 176.094 0.209 0.000 1.039 65 V CA -0.209 62.202 62.300 0.184 0.000 1.055 65 V CB 0.857 32.829 31.823 0.248 0.000 0.969 65 V HN 0.641 nan 8.190 nan 0.000 0.482 66 N N 2.096 120.813 118.700 0.028 0.000 2.116 66 N HA 0.369 5.104 4.740 -0.007 0.000 0.230 66 N C -0.074 174.928 175.510 -0.847 0.000 1.326 66 N CA 0.468 53.346 53.050 -0.287 0.000 0.867 66 N CB 1.425 39.834 38.487 -0.131 0.000 1.174 66 N HN 0.826 nan 8.380 nan 0.000 0.506 67 G N 0.056 108.489 108.800 -0.612 0.000 2.328 67 G HA2 0.488 4.444 3.960 -0.007 0.000 0.295 67 G HA3 0.488 4.444 3.960 -0.007 0.000 0.295 67 G C -2.494 172.601 174.900 0.326 0.000 1.413 67 G CA -0.536 44.304 45.100 -0.434 0.000 0.817 67 G HN 0.478 nan 8.290 nan 0.000 0.546 68 L N -1.040 120.456 121.223 0.454 0.000 2.465 68 L HA 0.983 5.319 4.340 -0.007 0.000 0.257 68 L C -0.228 176.927 176.870 0.476 0.000 0.988 68 L CA -1.161 53.994 54.840 0.525 0.000 0.827 68 L CB 1.671 43.983 42.059 0.421 0.000 1.397 68 L HN 1.306 nan 8.230 nan 0.000 0.410 69 S N 2.934 118.876 115.700 0.402 0.000 2.536 69 S HA 0.893 5.358 4.470 -0.007 0.000 0.298 69 S C -0.528 173.980 174.600 -0.153 0.000 1.083 69 S CA -0.664 57.514 58.200 -0.036 0.000 0.995 69 S CB 1.795 64.968 63.200 -0.045 0.000 1.058 69 S HN 1.058 nan 8.310 nan 0.000 0.488 70 M N 3.539 122.875 119.600 -0.440 0.000 2.067 70 M HA 0.442 4.918 4.480 -0.007 0.000 0.286 70 M C -2.190 173.841 176.300 -0.449 0.000 0.922 70 M CA -1.013 54.059 55.300 -0.379 0.000 0.937 70 M CB 1.183 33.534 32.600 -0.414 0.000 1.550 70 M HN 0.887 nan 8.290 nan 0.000 0.433 71 L N 9.362 130.422 121.223 -0.272 0.000 2.265 71 L HA 0.643 4.978 4.340 -0.007 0.000 0.288 71 L C -2.365 174.396 176.870 -0.182 0.000 1.058 71 L CA -1.005 53.688 54.840 -0.246 0.000 0.809 71 L CB 0.874 42.845 42.059 -0.146 0.000 1.179 71 L HN 0.432 nan 8.230 nan 0.000 0.429 72 P HA 0.145 nan 4.420 nan 0.000 0.274 72 P C -1.234 176.026 177.300 -0.067 0.000 1.260 72 P CA -0.535 62.480 63.100 -0.141 0.000 0.793 72 P CB 0.237 31.747 31.700 -0.317 0.000 1.048 73 R N 0.853 121.317 120.500 -0.060 0.000 2.570 73 R HA 0.080 4.415 4.340 -0.007 0.000 0.277 73 R C 0.181 176.459 176.300 -0.038 0.000 1.039 73 R CA 0.069 56.029 56.100 -0.233 0.000 1.065 73 R CB -0.199 29.657 30.300 -0.740 0.000 0.964 73 R HN 0.362 nan 8.270 nan 0.000 0.428 74 Q N 1.904 121.691 119.800 -0.023 0.000 2.188 74 Q HA -0.016 4.320 4.340 -0.007 0.000 0.212 74 Q C -0.135 175.888 176.000 0.038 0.000 0.846 74 Q CA 0.170 55.989 55.803 0.026 0.000 0.989 74 Q CB 0.759 29.513 28.738 0.027 0.000 1.114 74 Q HN 0.803 nan 8.270 nan 0.000 0.488 75 D N -0.783 119.627 120.400 0.017 0.000 2.325 75 D HA 0.063 4.699 4.640 -0.007 0.000 0.225 75 D C 1.194 177.499 176.300 0.008 0.000 1.096 75 D CA 0.596 54.616 54.000 0.034 0.000 0.844 75 D CB 0.183 41.034 40.800 0.084 0.000 0.925 75 D HN 0.270 nan 8.370 nan 0.000 0.513 76 G N 0.637 109.447 108.800 0.017 0.000 2.241 76 G HA2 -0.304 3.651 3.960 -0.007 0.000 0.244 76 G HA3 -0.304 3.651 3.960 -0.007 0.000 0.244 76 G C 0.166 175.029 174.900 -0.062 0.000 0.998 76 G CA 0.130 45.234 45.100 0.007 0.000 0.621 76 G HN 0.623 nan 8.290 nan 0.000 0.519 77 N N 0.440 119.064 118.700 -0.126 0.000 2.479 77 N HA 0.343 5.078 4.740 -0.007 0.000 0.285 77 N C 1.141 176.361 175.510 -0.483 0.000 1.075 77 N CA -0.140 52.754 53.050 -0.260 0.000 0.967 77 N CB 0.746 39.095 38.487 -0.230 0.000 1.137 77 N HN 0.432 nan 8.380 nan 0.000 0.472 78 Q N 1.040 120.382 119.800 -0.764 0.000 2.398 78 Q HA 0.078 4.413 4.340 -0.007 0.000 0.204 78 Q C -0.370 174.905 176.000 -1.208 0.000 0.932 78 Q CA 0.190 55.011 55.803 -1.637 0.000 0.916 78 Q CB 0.136 28.017 28.738 -1.430 0.000 1.024 78 Q HN 0.542 nan 8.270 nan 0.000 0.504 79 N N 0.984 119.331 118.700 -0.590 0.000 2.414 79 N HA 0.023 4.758 4.740 -0.007 0.000 0.268 79 N C 0.738 176.110 175.510 -0.230 0.000 1.286 79 N CA 1.378 54.282 53.050 -0.244 0.000 0.896 79 N CB 0.768 39.105 38.487 -0.249 0.000 1.093 79 N HN 0.442 nan 8.380 nan 0.000 0.480 80 G N 1.100 109.874 108.800 -0.042 0.000 2.176 80 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.232 80 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.232 80 G C -0.468 174.478 174.900 0.077 0.000 0.986 80 G CA -0.604 44.450 45.100 -0.076 0.000 0.643 80 G HN 0.460 nan 8.290 nan 0.000 0.522 81 W N 1.316 122.583 121.300 -0.055 0.000 2.322 81 W HA 0.524 5.179 4.660 -0.008 0.000 0.328 81 W C 1.028 177.572 176.519 0.041 0.000 1.395 81 W CA -1.057 56.268 57.345 -0.033 0.000 1.267 81 W CB -0.190 29.245 29.460 -0.041 0.000 1.259 81 W HN 0.140 nan 8.180 nan 0.000 0.560 82 I N 4.485 125.247 120.570 0.320 0.000 2.452 82 I HA 0.121 4.287 4.170 -0.007 0.000 0.287 82 I C 1.313 177.631 176.117 0.335 0.000 1.079 82 I CA 0.313 61.804 61.300 0.318 0.000 1.387 82 I CB 0.312 38.549 38.000 0.395 0.000 1.404 82 I HN 0.546 nan 8.210 nan 0.000 0.522 83 G N 6.740 115.686 108.800 0.243 0.000 2.722 83 G HA2 0.171 4.127 3.960 -0.007 0.000 0.201 83 G HA3 0.171 4.127 3.960 -0.007 0.000 0.201 83 G C 0.396 175.417 174.900 0.202 0.000 1.926 83 G CA -0.481 44.745 45.100 0.209 0.000 0.872 83 G HN 0.506 nan 8.290 nan 0.000 0.581 84 R N 1.505 122.069 120.500 0.106 0.000 2.570 84 R HA 0.307 4.643 4.340 -0.007 0.000 0.277 84 R C -0.099 176.204 176.300 0.005 0.000 1.039 84 R CA 0.306 56.405 56.100 -0.001 0.000 1.065 84 R CB 0.221 30.513 30.300 -0.015 0.000 0.964 84 R HN 0.787 nan 8.270 nan 0.000 0.428 85 H N -0.132 118.816 119.070 -0.203 0.000 2.960 85 H HA 0.483 5.036 4.556 -0.004 0.000 0.323 85 H C -1.171 174.041 175.328 -0.193 0.000 1.326 85 H CA -1.142 54.779 56.048 -0.213 0.000 1.124 85 H CB 1.738 31.240 29.762 -0.433 0.000 1.853 85 H HN 0.551 nan 8.280 nan 0.000 0.536 86 E N 0.709 120.863 120.200 -0.076 0.000 2.343 86 E HA 0.458 4.804 4.350 -0.007 0.000 0.278 86 E C -1.327 175.214 176.600 -0.099 0.000 0.910 86 E CA -0.960 55.339 56.400 -0.167 0.000 0.757 86 E CB 3.601 33.224 29.700 -0.128 0.000 1.218 86 E HN 0.298 nan 8.360 nan 0.000 0.435 87 V N 2.789 122.569 119.914 -0.224 0.000 2.555 87 V HA 0.487 4.603 4.120 -0.007 0.000 0.302 87 V C -1.208 174.687 176.094 -0.332 0.000 1.038 87 V CA -0.638 61.591 62.300 -0.118 0.000 0.887 87 V CB 0.679 32.499 31.823 -0.005 0.000 0.991 87 V HN 0.569 nan 8.190 nan 0.000 0.434 88 Y N 3.926 124.206 120.300 -0.033 0.000 2.545 88 Y HA 0.774 5.317 4.550 -0.011 0.000 0.348 88 Y C -0.237 175.810 175.900 0.246 0.000 1.002 88 Y CA -0.929 57.211 58.100 0.068 0.000 1.039 88 Y CB 1.979 40.494 38.460 0.092 0.000 1.271 88 Y HN 0.379 nan 8.280 nan 0.000 0.467 89 L N 1.268 122.784 121.223 0.488 0.000 2.371 89 L HA 0.809 5.145 4.340 -0.007 0.000 0.262 89 L C -0.625 176.386 176.870 0.236 0.000 1.006 89 L CA -0.822 54.236 54.840 0.363 0.000 0.818 89 L CB 2.363 44.503 42.059 0.135 0.000 1.354 89 L HN 0.592 nan 8.230 nan 0.000 0.415 90 S N -0.617 115.068 115.700 -0.025 0.000 2.533 90 S HA 0.287 4.753 4.470 -0.007 0.000 0.271 90 S C 0.074 174.585 174.600 -0.148 0.000 1.143 90 S CA -0.338 57.611 58.200 -0.418 0.000 0.891 90 S CB 2.129 64.444 63.200 -1.475 0.000 1.105 90 S HN 0.604 nan 8.310 nan 0.000 0.468 91 S N 1.240 116.846 115.700 -0.156 0.000 2.458 91 S HA 0.005 4.471 4.470 -0.007 0.000 0.223 91 S C 1.138 175.740 174.600 0.004 0.000 1.019 91 S CA 1.468 59.649 58.200 -0.032 0.000 0.937 91 S CB -0.101 63.059 63.200 -0.068 0.000 0.788 91 S HN 0.850 nan 8.310 nan 0.000 0.511 92 D N -1.537 118.700 120.400 -0.273 0.000 2.469 92 D HA 0.262 4.898 4.640 -0.007 0.000 0.240 92 D C 1.336 177.085 176.300 -0.918 0.000 1.087 92 D CA 1.173 54.942 54.000 -0.386 0.000 0.876 92 D CB -0.384 40.247 40.800 -0.282 0.000 1.160 92 D HN 0.401 nan 8.370 nan 0.000 0.497 93 G N -0.790 107.145 108.800 -1.443 0.000 2.213 93 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.226 93 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.226 93 G C 1.137 175.594 174.900 -0.739 0.000 0.992 93 G CA 0.685 44.921 45.100 -1.440 0.000 0.632 93 G HN 0.418 nan 8.290 nan 0.000 0.511 94 T N 0.232 114.373 114.554 -0.689 0.000 3.056 94 T HA 0.210 4.556 4.350 -0.007 0.000 0.243 94 T C 0.708 175.166 174.700 -0.402 0.000 0.995 94 T CA 0.350 62.236 62.100 -0.356 0.000 1.091 94 T CB 0.163 68.901 68.868 -0.215 0.000 0.990 94 T HN 0.380 nan 8.240 nan 0.000 0.464 95 N N 0.712 119.091 118.700 -0.535 0.000 2.462 95 N HA 0.160 4.896 4.740 -0.007 0.000 0.242 95 N C -0.567 174.626 175.510 -0.530 0.000 1.010 95 N CA -0.172 52.664 53.050 -0.355 0.000 0.939 95 N CB 1.159 39.513 38.487 -0.222 0.000 1.127 95 N HN 0.391 nan 8.380 nan 0.000 0.509 96 W N 2.128 123.375 121.300 -0.087 0.000 2.762 96 W HA 0.190 4.843 4.660 -0.011 0.000 0.265 96 W C 1.650 178.229 176.519 0.100 0.000 1.263 96 W CA 0.540 57.864 57.345 -0.035 0.000 1.411 96 W CB 0.291 29.625 29.460 -0.209 0.000 1.065 96 W HN 0.715 nan 8.180 nan 0.000 0.609 97 G N 0.788 109.748 108.800 0.267 0.000 2.539 97 G HA2 -0.314 3.641 3.960 -0.007 0.000 0.256 97 G HA3 -0.314 3.641 3.960 -0.007 0.000 0.256 97 G C -0.060 175.034 174.900 0.324 0.000 1.233 97 G CA -0.090 45.142 45.100 0.219 0.000 0.936 97 G HN 0.149 nan 8.290 nan 0.000 0.571 98 S N 1.803 117.631 115.700 0.213 0.000 2.610 98 S HA 0.677 5.143 4.470 -0.007 0.000 0.273 98 S C -2.082 172.508 174.600 -0.016 0.000 1.274 98 S CA -0.499 57.789 58.200 0.146 0.000 1.023 98 S CB 1.048 64.295 63.200 0.078 0.000 0.962 98 S HN 0.634 nan 8.310 nan 0.000 0.523 99 P HA 0.067 nan 4.420 nan 0.000 0.268 99 P C 0.860 177.958 177.300 -0.337 0.000 1.205 99 P CA -0.320 62.354 63.100 -0.709 0.000 0.771 99 P CB 0.385 31.636 31.700 -0.749 0.000 0.858 100 V N -0.449 119.238 119.914 -0.379 0.000 3.129 100 V HA 0.414 4.530 4.120 -0.007 0.000 0.259 100 V C 0.663 176.604 176.094 -0.256 0.000 1.116 100 V CA 1.018 63.113 62.300 -0.341 0.000 1.127 100 V CB -1.071 30.372 31.823 -0.633 0.000 0.742 100 V HN 0.639 nan 8.190 nan 0.000 0.474 101 A N -0.007 122.664 122.820 -0.249 0.000 2.589 101 A HA 0.854 5.170 4.320 -0.007 0.000 0.296 101 A C -0.422 177.060 177.584 -0.169 0.000 1.062 101 A CA 0.229 52.214 52.037 -0.087 0.000 0.686 101 A CB 1.629 20.705 19.000 0.126 0.000 1.282 101 A HN 1.200 nan 8.150 nan 0.000 0.404 102 S N -0.224 115.363 115.700 -0.188 0.000 2.611 102 S HA 0.985 5.450 4.470 -0.007 0.000 0.268 102 S C -0.027 174.321 174.600 -0.420 0.000 1.156 102 S CA 0.290 58.278 58.200 -0.354 0.000 0.817 102 S CB 0.990 64.058 63.200 -0.222 0.000 1.122 102 S HN 2.849 nan 8.310 nan 0.000 0.466 103 G N 0.402 108.836 108.800 -0.610 0.000 2.288 103 G HA2 0.422 4.377 3.960 -0.007 0.000 0.227 103 G HA3 0.422 4.377 3.960 -0.007 0.000 0.227 103 G C -1.246 173.392 174.900 -0.436 0.000 1.339 103 G CA -0.113 44.780 45.100 -0.344 0.000 1.057 103 G HN 1.417 nan 8.290 nan 0.000 0.470 104 S N -0.628 115.007 115.700 -0.109 0.000 2.548 104 S HA 0.737 5.203 4.470 -0.007 0.000 0.286 104 S C -1.424 173.329 174.600 0.256 0.000 1.098 104 S CA -0.503 57.731 58.200 0.057 0.000 0.930 104 S CB 1.545 64.824 63.200 0.133 0.000 1.070 104 S HN 0.529 nan 8.310 nan 0.000 0.480 105 W N 1.840 123.293 121.300 0.256 0.000 2.570 105 W HA 0.504 5.163 4.660 -0.002 0.000 0.337 105 W C -0.137 176.442 176.519 0.100 0.000 1.067 105 W CA -1.805 55.614 57.345 0.123 0.000 1.229 105 W CB 0.610 30.057 29.460 -0.022 0.000 1.355 105 W HN 0.604 nan 8.180 nan 0.000 0.555 106 F N 1.851 121.883 119.950 0.137 0.000 2.496 106 F HA 0.359 4.881 4.527 -0.008 0.000 0.344 106 F C 0.792 176.566 175.800 -0.043 0.000 1.155 106 F CA -0.162 57.856 58.000 0.031 0.000 1.302 106 F CB 0.769 39.731 39.000 -0.064 0.000 1.159 106 F HN 0.348 nan 8.300 nan 0.000 0.595 107 A N 4.620 127.029 122.820 -0.685 0.000 2.990 107 A HA 0.375 4.691 4.320 -0.007 0.000 0.282 107 A C -0.968 176.314 177.584 -0.504 0.000 1.688 107 A CA 0.076 51.874 52.037 -0.399 0.000 1.391 107 A CB -1.389 17.496 19.000 -0.191 0.000 1.112 107 A HN 0.726 nan 8.150 nan 0.000 0.588 108 D N -1.200 118.744 120.400 -0.759 0.000 2.677 108 D HA 0.274 4.910 4.640 -0.007 0.000 0.298 108 D C 0.287 175.748 176.300 -1.398 0.000 1.250 108 D CA 0.174 53.698 54.000 -0.793 0.000 0.888 108 D CB 0.215 40.968 40.800 -0.078 0.000 1.397 108 D HN 0.143 nan 8.370 nan 0.000 0.461 109 S N -1.608 113.609 115.700 -0.805 0.000 2.597 109 S HA 0.214 4.680 4.470 -0.007 0.000 0.224 109 S C 0.554 174.917 174.600 -0.396 0.000 0.955 109 S CA 0.162 58.004 58.200 -0.596 0.000 0.933 109 S CB -1.196 61.932 63.200 -0.120 0.000 0.788 109 S HN 0.755 nan 8.310 nan 0.000 0.488 110 T N 0.201 114.521 114.554 -0.389 0.000 2.868 110 T HA 0.366 4.711 4.350 -0.007 0.000 0.292 110 T C 0.197 174.656 174.700 -0.402 0.000 1.028 110 T CA -0.394 61.521 62.100 -0.308 0.000 1.059 110 T CB 0.512 69.227 68.868 -0.254 0.000 0.991 110 T HN 0.171 nan 8.240 nan 0.000 0.531 111 T N 3.588 117.931 114.554 -0.352 0.000 2.934 111 T HA 0.223 4.569 4.350 -0.007 0.000 0.306 111 T C 0.245 174.526 174.700 -0.699 0.000 1.042 111 T CA -0.295 61.499 62.100 -0.509 0.000 1.145 111 T CB 0.139 68.732 68.868 -0.458 0.000 0.982 111 T HN 0.435 nan 8.240 nan 0.000 0.544 112 K N 1.968 121.787 120.400 -0.969 0.000 2.208 112 K HA 0.597 4.913 4.320 -0.007 0.000 0.247 112 K C -0.987 174.960 176.600 -1.089 0.000 0.953 112 K CA -0.658 54.916 56.287 -1.188 0.000 0.837 112 K CB 1.369 32.605 32.500 -2.106 0.000 1.131 112 K HN 0.556 nan 8.250 nan 0.000 0.431 113 Y N -1.041 119.059 120.300 -0.334 0.000 2.605 113 Y HA 0.418 4.964 4.550 -0.008 0.000 0.343 113 Y C -0.150 175.977 175.900 0.377 0.000 1.036 113 Y CA -0.791 57.313 58.100 0.007 0.000 1.065 113 Y CB 2.424 40.866 38.460 -0.030 0.000 1.288 113 Y HN 0.333 nan 8.280 nan 0.000 0.481 114 S N 2.162 118.187 115.700 0.542 0.000 2.707 114 S HA 0.406 4.872 4.470 -0.007 0.000 0.312 114 S C -1.221 173.561 174.600 0.304 0.000 1.116 114 S CA -0.979 57.548 58.200 0.546 0.000 1.078 114 S CB 0.336 63.925 63.200 0.648 0.000 0.997 114 S HN 0.460 nan 8.310 nan 0.000 0.477 115 N N 2.977 121.794 118.700 0.195 0.000 2.400 115 N HA 0.748 5.484 4.740 -0.007 0.000 0.288 115 N C -0.919 174.589 175.510 -0.005 0.000 1.024 115 N CA -0.293 52.703 53.050 -0.090 0.000 0.894 115 N CB 1.382 39.848 38.487 -0.034 0.000 1.173 115 N HN 0.581 nan 8.380 nan 0.000 0.487 116 F N -1.628 118.375 119.950 0.089 0.000 2.711 116 F HA 0.473 4.998 4.527 -0.004 0.000 0.313 116 F C -0.016 175.822 175.800 0.063 0.000 1.141 116 F CA -1.241 56.805 58.000 0.076 0.000 0.941 116 F CB 0.681 39.736 39.000 0.092 0.000 1.349 116 F HN -0.007 nan 8.300 nan 0.000 0.464 117 E N 0.924 121.331 120.200 0.344 0.000 2.415 117 E HA 0.133 4.478 4.350 -0.007 0.000 0.262 117 E C -0.320 176.469 176.600 0.316 0.000 1.038 117 E CA 0.030 56.566 56.400 0.227 0.000 0.921 117 E CB 0.700 30.533 29.700 0.223 0.000 0.950 117 E HN 0.644 nan 8.360 nan 0.000 0.438 118 T N 3.245 117.934 114.554 0.224 0.000 2.871 118 T HA 0.073 4.418 4.350 -0.007 0.000 0.296 118 T C 0.591 175.468 174.700 0.295 0.000 0.998 118 T CA 0.570 62.825 62.100 0.258 0.000 1.162 118 T CB 0.201 69.227 68.868 0.262 0.000 0.947 118 T HN 0.264 nan 8.240 nan 0.000 0.536 119 R N 4.063 124.664 120.500 0.169 0.000 2.515 119 R HA 0.342 4.677 4.340 -0.007 0.000 0.291 119 R C -2.909 173.308 176.300 -0.138 0.000 1.046 119 R CA -2.141 53.946 56.100 -0.022 0.000 0.914 119 R CB 1.499 31.850 30.300 0.084 0.000 1.191 119 R HN 0.301 nan 8.270 nan 0.000 0.435 120 P HA 0.121 nan 4.420 nan 0.000 0.263 120 P C -1.376 175.862 177.300 -0.103 0.000 1.195 120 P CA 0.153 63.110 63.100 -0.238 0.000 0.762 120 P CB 1.260 32.769 31.700 -0.318 0.000 0.799 121 A N 3.234 126.027 122.820 -0.045 0.000 2.605 121 A HA 0.512 4.828 4.320 -0.007 0.000 0.294 121 A C 0.567 178.136 177.584 -0.024 0.000 1.062 121 A CA -0.673 51.361 52.037 -0.005 0.000 0.682 121 A CB 1.368 20.398 19.000 0.050 0.000 1.278 121 A HN 0.498 nan 8.150 nan 0.000 0.410 122 R N -0.336 120.152 120.500 -0.020 0.000 2.250 122 R HA 0.254 4.590 4.340 -0.007 0.000 0.194 122 R C -0.887 175.204 176.300 -0.349 0.000 0.927 122 R CA 0.655 56.642 56.100 -0.189 0.000 1.052 122 R CB 0.170 30.336 30.300 -0.224 0.000 1.055 122 R HN 0.670 nan 8.270 nan 0.000 0.537 123 Y N -0.086 120.158 120.300 -0.093 0.000 2.468 123 Y HA 0.562 5.108 4.550 -0.006 0.000 0.342 123 Y C -0.427 175.569 175.900 0.160 0.000 1.021 123 Y CA -1.117 56.978 58.100 -0.009 0.000 1.079 123 Y CB 2.218 40.672 38.460 -0.010 0.000 1.226 123 Y HN -0.327 nan 8.280 nan 0.000 0.460 124 V N 2.964 123.105 119.914 0.379 0.000 2.841 124 V HA 0.638 4.753 4.120 -0.007 0.000 0.310 124 V C -0.890 175.364 176.094 0.266 0.000 1.090 124 V CA -1.167 61.325 62.300 0.320 0.000 0.930 124 V CB 2.375 34.272 31.823 0.124 0.000 1.014 124 V HN 0.770 nan 8.190 nan 0.000 0.425 125 R N 3.163 123.758 120.500 0.159 0.000 2.564 125 R HA 0.736 5.072 4.340 -0.007 0.000 0.284 125 R C -2.279 174.074 176.300 0.088 0.000 1.031 125 R CA -0.683 55.382 56.100 -0.060 0.000 0.904 125 R CB 1.919 31.798 30.300 -0.701 0.000 1.199 125 R HN 0.616 nan 8.270 nan 0.000 0.443 126 L N 5.149 126.450 121.223 0.131 0.000 2.325 126 L HA 0.499 4.835 4.340 -0.007 0.000 0.281 126 L C -1.568 175.411 176.870 0.181 0.000 1.004 126 L CA -0.491 54.461 54.840 0.187 0.000 0.823 126 L CB 2.014 44.213 42.059 0.233 0.000 1.236 126 L HN 0.400 nan 8.230 nan 0.000 0.415 127 V N 4.996 125.015 119.914 0.175 0.000 2.370 127 V HA 0.715 4.830 4.120 -0.007 0.000 0.283 127 V C 0.505 176.703 176.094 0.175 0.000 1.023 127 V CA -0.440 61.952 62.300 0.154 0.000 0.857 127 V CB 1.132 33.036 31.823 0.135 0.000 0.985 127 V HN 0.943 nan 8.190 nan 0.000 0.443 128 A N 5.701 128.645 122.820 0.207 0.000 2.316 128 A HA 0.567 4.883 4.320 -0.007 0.000 0.311 128 A C 0.879 178.533 177.584 0.118 0.000 1.339 128 A CA -0.361 51.798 52.037 0.203 0.000 0.960 128 A CB 0.008 19.171 19.000 0.271 0.000 1.152 128 A HN 0.697 nan 8.150 nan 0.000 0.547 129 I N 1.635 122.251 120.570 0.077 0.000 2.480 129 I HA 0.003 4.169 4.170 -0.007 0.000 0.251 129 I C 1.450 177.577 176.117 0.015 0.000 1.124 129 I CA 1.800 63.114 61.300 0.023 0.000 1.444 129 I CB -1.092 36.911 38.000 0.006 0.000 1.098 129 I HN 0.720 nan 8.210 nan 0.000 0.428 130 T N -1.960 112.624 114.554 0.049 0.000 2.841 130 T HA 0.443 4.789 4.350 -0.007 0.000 0.296 130 T C -0.567 174.185 174.700 0.087 0.000 1.166 130 T CA -0.766 61.361 62.100 0.044 0.000 1.007 130 T CB 3.207 72.095 68.868 0.034 0.000 1.253 130 T HN 0.019 nan 8.240 nan 0.000 0.511 131 E N -0.001 120.237 120.200 0.063 0.000 2.179 131 E HA 0.537 4.882 4.350 -0.007 0.000 0.275 131 E C 1.244 177.900 176.600 0.093 0.000 0.945 131 E CA -0.485 55.966 56.400 0.085 0.000 0.792 131 E CB 1.857 31.574 29.700 0.028 0.000 1.125 131 E HN 0.858 nan 8.360 nan 0.000 0.397 132 A N 4.424 127.339 122.820 0.159 0.000 1.971 132 A HA -0.257 4.058 4.320 -0.007 0.000 0.222 132 A C 1.249 178.887 177.584 0.091 0.000 1.182 132 A CA 2.263 54.396 52.037 0.161 0.000 0.649 132 A CB -0.350 18.830 19.000 0.300 0.000 0.818 132 A HN 0.690 nan 8.150 nan 0.000 0.458 133 N N -1.859 116.876 118.700 0.058 0.000 2.238 133 N HA 0.394 5.130 4.740 -0.007 0.000 0.222 133 N C 0.662 176.170 175.510 -0.004 0.000 1.133 133 N CA 0.742 53.803 53.050 0.017 0.000 0.854 133 N CB 0.808 39.289 38.487 -0.009 0.000 1.041 133 N HN 0.616 nan 8.380 nan 0.000 0.510 134 G N 0.270 109.065 108.800 -0.009 0.000 2.160 134 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.244 134 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.244 134 G C -0.096 174.745 174.900 -0.099 0.000 1.022 134 G CA -0.056 45.021 45.100 -0.039 0.000 0.741 134 G HN 0.169 nan 8.290 nan 0.000 0.508 135 Q N -1.105 118.607 119.800 -0.146 0.000 2.169 135 Q HA 0.434 4.769 4.340 -0.007 0.000 0.234 135 Q C -1.507 174.215 176.000 -0.462 0.000 0.980 135 Q CA -1.698 53.891 55.803 -0.358 0.000 0.941 135 Q CB 0.938 29.450 28.738 -0.377 0.000 1.199 135 Q HN 0.140 nan 8.270 nan 0.000 0.496 136 P HA -0.045 nan 4.420 nan 0.000 0.224 136 P C -0.175 176.843 177.300 -0.469 0.000 1.157 136 P CA 0.853 63.563 63.100 -0.649 0.000 0.799 136 P CB 0.210 31.364 31.700 -0.911 0.000 0.809 137 W N -0.175 121.124 121.300 -0.001 0.000 2.141 137 W HA 0.404 5.060 4.660 -0.006 0.000 0.354 137 W C -0.053 176.314 176.519 -0.253 0.000 1.297 137 W CA 0.258 57.465 57.345 -0.229 0.000 1.380 137 W CB -0.605 28.622 29.460 -0.387 0.000 1.168 137 W HN -0.286 nan 8.180 nan 0.000 0.639 138 T N 1.305 115.686 114.554 -0.287 0.000 2.991 138 T HA 0.364 4.709 4.350 -0.007 0.000 0.303 138 T C -0.746 173.520 174.700 -0.725 0.000 1.015 138 T CA -0.597 61.304 62.100 -0.331 0.000 1.007 138 T CB 1.484 70.292 68.868 -0.100 0.000 1.034 138 T HN 0.329 nan 8.240 nan 0.000 0.446 139 S N 2.733 118.155 115.700 -0.463 0.000 2.536 139 S HA 0.864 5.330 4.470 -0.007 0.000 0.287 139 S C -0.952 173.625 174.600 -0.039 0.000 1.101 139 S CA -0.917 57.066 58.200 -0.362 0.000 0.950 139 S CB 1.383 64.385 63.200 -0.330 0.000 1.056 139 S HN 0.638 nan 8.310 nan 0.000 0.481 140 I N 1.586 122.254 120.570 0.162 0.000 2.548 140 I HA 0.452 4.618 4.170 -0.007 0.000 0.287 140 I C 0.871 177.143 176.117 0.259 0.000 1.103 140 I CA -1.041 60.382 61.300 0.205 0.000 1.049 140 I CB 1.967 40.129 38.000 0.271 0.000 1.232 140 I HN 0.846 nan 8.210 nan 0.000 0.429 141 A N 4.765 127.682 122.820 0.161 0.000 1.840 141 A HA 0.132 4.448 4.320 -0.007 0.000 0.214 141 A C 0.701 178.375 177.584 0.151 0.000 1.198 141 A CA 1.441 53.603 52.037 0.207 0.000 0.608 141 A CB 0.106 19.169 19.000 0.106 0.000 0.839 141 A HN 0.652 nan 8.150 nan 0.000 0.443 142 E N -1.742 118.494 120.200 0.060 0.000 2.356 142 E HA 0.617 4.963 4.350 -0.007 0.000 0.275 142 E C -1.659 174.922 176.600 -0.031 0.000 0.904 142 E CA -0.382 56.032 56.400 0.023 0.000 0.757 142 E CB 1.975 31.679 29.700 0.006 0.000 1.232 142 E HN 0.340 nan 8.360 nan 0.000 0.442 143 I N 1.971 122.522 120.570 -0.031 0.000 2.533 143 I HA 0.407 4.573 4.170 -0.007 0.000 0.290 143 I C -1.139 175.013 176.117 0.059 0.000 1.056 143 I CA -0.372 60.906 61.300 -0.037 0.000 1.057 143 I CB 0.952 38.840 38.000 -0.187 0.000 1.240 143 I HN 0.260 nan 8.210 nan 0.000 0.423 144 N N 5.572 124.307 118.700 0.058 0.000 2.312 144 N HA 0.631 5.366 4.740 -0.007 0.000 0.296 144 N C -1.571 173.892 175.510 -0.078 0.000 1.193 144 N CA -0.509 52.530 53.050 -0.019 0.000 0.773 144 N CB 2.833 41.193 38.487 -0.211 0.000 1.435 144 N HN 0.222 nan 8.380 nan 0.000 0.484 145 V N 1.697 121.500 119.914 -0.186 0.000 2.735 145 V HA 0.587 4.703 4.120 -0.007 0.000 0.310 145 V C -1.006 174.761 176.094 -0.545 0.000 1.061 145 V CA -0.648 61.567 62.300 -0.142 0.000 0.913 145 V CB 1.355 33.217 31.823 0.065 0.000 1.005 145 V HN 0.476 nan 8.190 nan 0.000 0.428 146 F N 1.935 121.963 119.950 0.131 0.000 2.538 146 F HA 0.737 5.259 4.527 -0.008 0.000 0.325 146 F C 0.226 176.058 175.800 0.053 0.000 1.066 146 F CA -0.687 57.360 58.000 0.077 0.000 0.946 146 F CB 1.926 40.941 39.000 0.025 0.000 1.199 146 F HN 0.550 nan 8.300 nan 0.000 0.473 147 Q N 1.287 121.214 119.800 0.211 0.000 2.413 147 Q HA 0.889 5.224 4.340 -0.007 0.000 0.276 147 Q C -1.323 174.742 176.000 0.107 0.000 1.099 147 Q CA -1.449 54.433 55.803 0.132 0.000 0.814 147 Q CB 2.347 31.145 28.738 0.101 0.000 1.379 147 Q HN 0.746 nan 8.270 nan 0.000 0.436 148 A N 1.165 124.031 122.820 0.076 0.000 2.287 148 A HA 0.373 4.688 4.320 -0.007 0.000 0.273 148 A C 0.968 178.583 177.584 0.051 0.000 1.091 148 A CA -0.028 52.037 52.037 0.046 0.000 0.817 148 A CB 0.527 19.558 19.000 0.052 0.000 1.069 148 A HN 0.972 nan 8.150 nan 0.000 0.492 149 S N -0.089 115.629 115.700 0.030 0.000 2.402 149 S HA 0.109 4.575 4.470 -0.007 0.000 0.229 149 S C 0.725 175.349 174.600 0.040 0.000 1.021 149 S CA 0.919 59.136 58.200 0.029 0.000 0.974 149 S CB -0.675 62.531 63.200 0.009 0.000 0.800 149 S HN 1.890 nan 8.310 nan 0.000 0.484 150 S N -1.022 114.709 115.700 0.051 0.000 2.615 150 S HA 0.587 5.053 4.470 -0.007 0.000 0.268 150 S C -1.717 172.965 174.600 0.138 0.000 1.146 150 S CA -1.030 57.217 58.200 0.079 0.000 0.818 150 S CB 0.941 64.167 63.200 0.043 0.000 1.111 150 S HN 0.347 nan 8.310 nan 0.000 0.465 151 Y N 0.677 120.979 120.300 0.002 0.000 2.391 151 Y HA 0.690 5.235 4.550 -0.009 0.000 0.341 151 Y C -1.091 174.811 175.900 0.004 0.000 0.965 151 Y CA -0.279 57.825 58.100 0.006 0.000 1.067 151 Y CB 2.284 40.756 38.460 0.020 0.000 1.199 151 Y HN 0.873 nan 8.280 nan 0.000 0.450 152 T N 5.892 120.032 114.554 -0.690 0.000 2.906 152 T HA 0.653 4.999 4.350 -0.007 0.000 0.302 152 T C -0.476 173.713 174.700 -0.852 0.000 1.002 152 T CA -0.510 61.243 62.100 -0.578 0.000 0.988 152 T CB 0.793 69.507 68.868 -0.257 0.000 0.972 152 T HN 0.887 nan 8.240 nan 0.000 0.447 153 A N 5.295 127.651 122.820 -0.773 0.000 2.540 153 A HA 0.503 4.818 4.320 -0.007 0.000 0.239 153 A C -1.887 175.570 177.584 -0.213 0.000 1.061 153 A CA -0.887 50.888 52.037 -0.437 0.000 0.758 153 A CB -0.518 18.397 19.000 -0.142 0.000 0.991 153 A HN 0.527 nan 8.150 nan 0.000 0.502 154 P HA 0.080 nan 4.420 nan 0.000 0.267 154 P C -0.442 176.826 177.300 -0.054 0.000 1.200 154 P CA 0.159 63.232 63.100 -0.044 0.000 0.772 154 P CB 0.352 32.054 31.700 0.003 0.000 0.855 155 Q N 2.711 122.489 119.800 -0.037 0.000 2.299 155 Q HA 0.291 4.627 4.340 -0.007 0.000 0.246 155 Q C -2.054 173.908 176.000 -0.063 0.000 0.935 155 Q CA -1.740 54.039 55.803 -0.041 0.000 0.887 155 Q CB 0.098 28.823 28.738 -0.021 0.000 1.223 155 Q HN 0.358 nan 8.270 nan 0.000 0.439 156 P HA 0.030 nan 4.420 nan 0.000 0.271 156 P C 0.400 177.646 177.300 -0.090 0.000 1.216 156 P CA 0.465 63.505 63.100 -0.101 0.000 0.776 156 P CB 0.619 32.274 31.700 -0.076 0.000 0.881 157 G N 2.019 110.743 108.800 -0.127 0.000 2.179 157 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.260 157 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.260 157 G C 0.334 175.190 174.900 -0.075 0.000 0.977 157 G CA 0.022 45.067 45.100 -0.092 0.000 0.641 157 G HN 0.516 nan 8.290 nan 0.000 0.533 158 L N 0.971 122.156 121.223 -0.063 0.000 2.984 158 L HA 0.500 4.836 4.340 -0.007 0.000 0.246 158 L C 1.437 178.334 176.870 0.046 0.000 1.268 158 L CA 0.090 54.940 54.840 0.017 0.000 1.054 158 L CB -0.344 41.748 42.059 0.054 0.000 1.393 158 L HN 0.973 nan 8.230 nan 0.000 0.532 159 G N 1.141 109.871 108.800 -0.118 0.000 2.860 159 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.553 159 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.553 159 G C -0.682 174.037 174.900 -0.302 0.000 1.439 159 G CA -0.808 44.061 45.100 -0.385 0.000 0.879 159 G HN 0.244 nan 8.290 nan 0.000 0.545 160 R N -1.221 118.969 120.500 -0.516 0.000 2.651 160 R HA 0.470 4.806 4.340 -0.007 0.000 0.278 160 R C -1.222 174.944 176.300 -0.222 0.000 1.010 160 R CA -0.732 55.249 56.100 -0.198 0.000 0.896 160 R CB 1.584 31.816 30.300 -0.113 0.000 1.211 160 R HN 0.550 nan 8.270 nan 0.000 0.456 161 W N 0.494 121.863 121.300 0.116 0.000 2.496 161 W HA 0.602 5.260 4.660 -0.003 0.000 0.327 161 W C 0.610 177.189 176.519 0.099 0.000 1.086 161 W CA 0.359 57.806 57.345 0.171 0.000 1.222 161 W CB 2.093 31.670 29.460 0.196 0.000 1.304 161 W HN 0.847 nan 8.180 nan 0.000 0.547 162 G N 3.393 112.398 108.800 0.342 0.000 2.375 162 G HA2 0.041 3.997 3.960 -0.007 0.000 0.663 162 G HA3 0.041 3.997 3.960 -0.007 0.000 0.663 162 G C -2.987 171.991 174.900 0.130 0.000 1.391 162 G CA -1.428 43.803 45.100 0.218 0.000 0.949 162 G HN 0.259 nan 8.290 nan 0.000 0.646 163 P HA 0.547 nan 4.420 nan 0.000 0.302 163 P C -0.115 177.230 177.300 0.075 0.000 1.307 163 P CA -0.098 63.049 63.100 0.079 0.000 0.754 163 P CB 0.826 32.542 31.700 0.027 0.000 1.298 164 T N 0.782 115.379 114.554 0.071 0.000 2.837 164 T HA 0.395 4.741 4.350 -0.007 0.000 0.285 164 T C 0.038 174.714 174.700 -0.039 0.000 0.984 164 T CA -0.149 61.984 62.100 0.055 0.000 1.049 164 T CB 0.027 69.000 68.868 0.174 0.000 0.947 164 T HN 0.123 nan 8.240 nan 0.000 0.472 165 I N 3.812 124.301 120.570 -0.135 0.000 2.328 165 I HA 0.297 4.462 4.170 -0.007 0.000 0.287 165 I C 0.102 176.171 176.117 -0.081 0.000 1.012 165 I CA -1.332 59.830 61.300 -0.229 0.000 1.195 165 I CB 0.816 38.478 38.000 -0.563 0.000 1.350 165 I HN 0.502 nan 8.210 nan 0.000 0.464 166 D N 7.153 127.540 120.400 -0.021 0.000 2.350 166 D HA 0.526 5.161 4.640 -0.007 0.000 0.249 166 D C 0.076 176.456 176.300 0.132 0.000 1.119 166 D CA 0.068 54.149 54.000 0.134 0.000 0.886 166 D CB 1.709 42.619 40.800 0.183 0.000 1.195 166 D HN 0.295 nan 8.370 nan 0.000 0.437 167 L N 2.940 124.321 121.223 0.262 0.000 2.309 167 L HA 0.371 4.707 4.340 -0.007 0.000 0.261 167 L C -1.583 175.516 176.870 0.381 0.000 1.021 167 L CA -1.819 53.189 54.840 0.281 0.000 0.823 167 L CB 2.585 44.800 42.059 0.259 0.000 1.366 167 L HN 0.155 nan 8.230 nan 0.000 0.423 168 P HA 0.028 nan 4.420 nan 0.000 0.231 168 P C -0.133 177.400 177.300 0.390 0.000 1.168 168 P CA 0.946 64.295 63.100 0.415 0.000 0.779 168 P CB 0.357 32.323 31.700 0.443 0.000 0.844 169 I N -5.025 115.779 120.570 0.390 0.000 3.145 169 I HA 0.506 4.671 4.170 -0.007 0.000 0.313 169 I C -0.805 175.420 176.117 0.181 0.000 1.122 169 I CA -1.745 59.731 61.300 0.295 0.000 0.987 169 I CB 2.435 40.536 38.000 0.168 0.000 1.236 169 I HN -0.492 nan 8.210 nan 0.000 0.453 170 V N 3.584 123.448 119.914 -0.083 0.000 2.408 170 V HA 0.297 4.413 4.120 -0.007 0.000 0.267 170 V C -2.044 173.999 176.094 -0.084 0.000 1.047 170 V CA -1.267 60.905 62.300 -0.213 0.000 0.937 170 V CB 0.628 32.242 31.823 -0.348 0.000 0.999 170 V HN 0.605 nan 8.190 nan 0.000 0.472 171 P HA 0.213 nan 4.420 nan 0.000 0.252 171 P C 0.349 177.553 177.300 -0.160 0.000 1.727 171 P CA -0.075 62.998 63.100 -0.046 0.000 1.134 171 P CB 0.970 32.705 31.700 0.059 0.000 1.876 172 A N 2.679 125.356 122.820 -0.237 0.000 2.218 172 A HA 0.477 4.793 4.320 -0.007 0.000 0.209 172 A C 1.005 178.306 177.584 -0.471 0.000 1.168 172 A CA 0.443 52.264 52.037 -0.361 0.000 0.804 172 A CB 0.074 18.829 19.000 -0.408 0.000 0.834 172 A HN 0.515 nan 8.150 nan 0.000 0.482 173 A N -0.988 121.466 122.820 -0.610 0.000 2.488 173 A HA 0.788 5.104 4.320 -0.007 0.000 0.298 173 A C -0.516 176.507 177.584 -0.935 0.000 1.044 173 A CA 0.144 51.606 52.037 -0.957 0.000 0.693 173 A CB 1.078 19.178 19.000 -1.501 0.000 1.272 173 A HN 1.557 nan 8.150 nan 0.000 0.402 174 A N 0.365 122.788 122.820 -0.661 0.000 2.606 174 A HA 1.028 5.343 4.320 -0.007 0.000 0.293 174 A C -0.567 176.953 177.584 -0.108 0.000 1.082 174 A CA 0.027 51.888 52.037 -0.293 0.000 0.685 174 A CB 1.223 20.171 19.000 -0.088 0.000 1.284 174 A HN 2.662 nan 8.150 nan 0.000 0.408 175 A N 0.729 123.577 122.820 0.047 0.000 2.587 175 A HA 0.727 5.043 4.320 -0.007 0.000 0.293 175 A C -1.233 176.389 177.584 0.063 0.000 1.087 175 A CA -0.486 51.612 52.037 0.102 0.000 0.692 175 A CB 0.868 19.986 19.000 0.197 0.000 1.291 175 A HN 0.778 nan 8.150 nan 0.000 0.407 176 I N 1.531 122.155 120.570 0.091 0.000 2.342 176 I HA 0.208 4.374 4.170 -0.007 0.000 0.291 176 I C 0.228 176.347 176.117 0.003 0.000 1.010 176 I CA -0.039 61.312 61.300 0.086 0.000 1.308 176 I CB 0.857 39.017 38.000 0.266 0.000 1.400 176 I HN 0.710 nan 8.210 nan 0.000 0.488 177 E N 8.648 128.817 120.200 -0.052 0.000 2.129 177 E HA 0.123 4.469 4.350 -0.007 0.000 0.283 177 E C -1.498 174.939 176.600 -0.271 0.000 1.080 177 E CA -1.472 54.882 56.400 -0.077 0.000 0.867 177 E CB 0.746 30.448 29.700 0.003 0.000 1.056 177 E HN 0.369 nan 8.360 nan 0.000 0.404 178 P HA -0.226 nan 4.420 nan 0.000 0.216 178 P C 1.413 178.272 177.300 -0.736 0.000 1.150 178 P CA 1.453 63.902 63.100 -1.084 0.000 0.837 178 P CB 0.037 30.805 31.700 -1.554 0.000 0.786 179 T N -3.083 111.129 114.554 -0.570 0.000 2.985 179 T HA -0.027 4.319 4.350 -0.007 0.000 0.266 179 T C 1.912 176.488 174.700 -0.208 0.000 1.076 179 T CA 1.396 63.277 62.100 -0.365 0.000 1.135 179 T CB -0.909 67.786 68.868 -0.288 0.000 0.890 179 T HN 0.243 nan 8.240 nan 0.000 0.480 180 S N -0.077 115.517 115.700 -0.177 0.000 2.497 180 S HA 0.475 4.941 4.470 -0.007 0.000 0.218 180 S C 2.036 176.575 174.600 -0.102 0.000 1.023 180 S CA 0.604 58.736 58.200 -0.113 0.000 0.913 180 S CB -0.338 62.815 63.200 -0.078 0.000 0.800 180 S HN 1.199 nan 8.310 nan 0.000 0.505 181 G N 1.681 110.422 108.800 -0.098 0.000 2.184 181 G HA2 -0.270 3.685 3.960 -0.007 0.000 0.264 181 G HA3 -0.270 3.685 3.960 -0.007 0.000 0.264 181 G C 0.186 175.036 174.900 -0.082 0.000 0.975 181 G CA 0.194 45.265 45.100 -0.047 0.000 0.642 181 G HN 0.600 nan 8.290 nan 0.000 0.536 182 R N -0.384 120.059 120.500 -0.096 0.000 2.560 182 R HA 0.488 4.823 4.340 -0.007 0.000 0.270 182 R C 0.154 176.410 176.300 -0.073 0.000 1.074 182 R CA -0.403 55.631 56.100 -0.111 0.000 1.140 182 R CB 1.238 31.491 30.300 -0.079 0.000 1.073 182 R HN 0.078 nan 8.270 nan 0.000 0.527 183 V N 4.001 123.871 119.914 -0.073 0.000 2.406 183 V HA 0.140 4.255 4.120 -0.007 0.000 0.272 183 V C -0.227 175.854 176.094 -0.022 0.000 1.043 183 V CA -0.596 61.637 62.300 -0.111 0.000 0.915 183 V CB 1.062 32.657 31.823 -0.378 0.000 0.988 183 V HN 0.435 nan 8.190 nan 0.000 0.466 184 L N 7.390 128.614 121.223 0.001 0.000 2.264 184 L HA 0.676 5.011 4.340 -0.007 0.000 0.289 184 L C -0.302 176.671 176.870 0.173 0.000 1.044 184 L CA 0.393 55.278 54.840 0.074 0.000 0.807 184 L CB 0.953 42.984 42.059 -0.047 0.000 1.192 184 L HN 0.640 nan 8.230 nan 0.000 0.425 185 M N 4.962 124.698 119.600 0.227 0.000 2.602 185 M HA 0.615 5.090 4.480 -0.007 0.000 0.312 185 M C -1.466 175.054 176.300 0.367 0.000 1.181 185 M CA -0.386 55.020 55.300 0.177 0.000 0.910 185 M CB 2.069 34.757 32.600 0.146 0.000 1.723 185 M HN 0.763 nan 8.290 nan 0.000 0.459 186 W N -0.248 121.088 121.300 0.061 0.000 3.075 186 W HA 0.789 5.444 4.660 -0.009 0.000 0.334 186 W C -0.519 176.025 176.519 0.041 0.000 1.243 186 W CA -0.500 56.872 57.345 0.044 0.000 1.170 186 W CB 0.318 29.786 29.460 0.014 0.000 1.452 186 W HN 0.715 nan 8.180 nan 0.000 0.572 187 S N 0.319 116.189 115.700 0.282 0.000 3.386 187 S HA 0.701 5.167 4.470 -0.007 0.000 0.181 187 S C 0.412 175.169 174.600 0.263 0.000 0.763 187 S CA 0.714 59.004 58.200 0.149 0.000 0.847 187 S CB 0.525 63.750 63.200 0.040 0.000 0.980 187 S HN 0.974 nan 8.310 nan 0.000 0.676 188 S N -0.793 115.015 115.700 0.180 0.000 3.319 188 S HA 0.319 4.785 4.470 -0.007 0.000 0.310 188 S C -0.032 174.681 174.600 0.188 0.000 1.223 188 S CA 0.187 58.525 58.200 0.230 0.000 1.189 188 S CB -0.640 62.639 63.200 0.131 0.000 1.514 188 S HN 0.702 nan 8.310 nan 0.000 0.554 189 Y N 1.739 122.085 120.300 0.076 0.000 2.509 189 Y HA 0.505 5.051 4.550 -0.007 0.000 0.293 189 Y C 0.725 176.647 175.900 0.037 0.000 1.133 189 Y CA 0.442 58.576 58.100 0.056 0.000 1.283 189 Y CB -0.180 38.315 38.460 0.058 0.000 1.001 189 Y HN 0.224 nan 8.280 nan 0.000 0.555 190 R N 0.900 121.083 120.500 -0.529 0.000 2.888 190 R HA 0.186 4.521 4.340 -0.007 0.000 0.266 190 R C 0.878 177.016 176.300 -0.269 0.000 1.020 190 R CA -0.165 55.635 56.100 -0.500 0.000 0.963 190 R CB 0.735 30.569 30.300 -0.777 0.000 1.197 190 R HN 0.237 nan 8.270 nan 0.000 0.481 191 N N 0.588 119.111 118.700 -0.294 0.000 2.331 191 N HA -0.157 4.579 4.740 -0.007 0.000 0.180 191 N C 0.275 175.712 175.510 -0.122 0.000 1.019 191 N CA 1.616 54.535 53.050 -0.218 0.000 0.881 191 N CB 0.088 38.247 38.487 -0.548 0.000 0.972 191 N HN 0.650 nan 8.380 nan 0.000 0.435 192 D N -1.323 118.974 120.400 -0.173 0.000 2.540 192 D HA 0.406 5.042 4.640 -0.007 0.000 0.229 192 D C -0.215 175.980 176.300 -0.175 0.000 1.250 192 D CA -0.434 53.486 54.000 -0.134 0.000 0.817 192 D CB 0.271 41.090 40.800 0.032 0.000 1.060 192 D HN 0.356 nan 8.370 nan 0.000 0.508 193 A N -0.274 122.410 122.820 -0.226 0.000 2.612 193 A HA 0.564 4.879 4.320 -0.007 0.000 0.293 193 A C -0.922 176.554 177.584 -0.180 0.000 1.075 193 A CA -0.766 51.130 52.037 -0.236 0.000 0.680 193 A CB 0.498 19.334 19.000 -0.272 0.000 1.279 193 A HN 0.121 nan 8.150 nan 0.000 0.411 194 F N -0.356 119.481 119.950 -0.189 0.000 2.747 194 F HA 0.517 5.039 4.527 -0.007 0.000 0.305 194 F C 0.993 176.896 175.800 0.173 0.000 1.065 194 F CA 0.038 57.955 58.000 -0.139 0.000 1.230 194 F CB -0.336 38.063 39.000 -1.002 0.000 1.027 194 F HN 0.744 nan 8.300 nan 0.000 0.607 195 G N 0.542 108.879 108.800 -0.771 0.000 2.398 195 G HA2 0.368 4.323 3.960 -0.007 0.000 0.246 195 G HA3 0.368 4.323 3.960 -0.007 0.000 0.246 195 G C 0.982 175.831 174.900 -0.085 0.000 1.289 195 G CA 0.118 44.946 45.100 -0.452 0.000 0.869 195 G HN 1.382 nan 8.290 nan 0.000 0.543 196 G N 0.360 109.107 108.800 -0.088 0.000 2.137 196 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.237 196 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.237 196 G C 0.612 175.226 174.900 -0.477 0.000 1.002 196 G CA 0.566 45.578 45.100 -0.146 0.000 0.702 196 G HN 1.456 nan 8.290 nan 0.000 0.515 197 S N 0.594 115.914 115.700 -0.634 0.000 2.565 197 S HA 0.567 5.032 4.470 -0.007 0.000 0.276 197 S C 0.086 174.399 174.600 -0.478 0.000 1.326 197 S CA -0.353 57.179 58.200 -1.113 0.000 1.045 197 S CB 1.167 64.051 63.200 -0.527 0.000 0.918 197 S HN 0.233 nan 8.310 nan 0.000 0.505 198 P HA 0.238 nan 4.420 nan 0.000 0.249 198 P C 0.774 178.026 177.300 -0.080 0.000 1.229 198 P CA 0.456 63.460 63.100 -0.160 0.000 0.788 198 P CB -0.760 30.883 31.700 -0.096 0.000 1.072 199 G N -0.090 108.666 108.800 -0.072 0.000 2.888 199 G HA2 0.088 4.044 3.960 -0.007 0.000 0.441 199 G HA3 0.088 4.044 3.960 -0.007 0.000 0.441 199 G C 0.584 175.515 174.900 0.053 0.000 1.461 199 G CA -0.021 45.095 45.100 0.027 0.000 0.897 199 G HN 0.719 nan 8.290 nan 0.000 0.547 200 G N -1.506 107.345 108.800 0.086 0.000 2.175 200 G HA2 0.047 4.003 3.960 -0.007 0.000 0.244 200 G HA3 0.047 4.003 3.960 -0.007 0.000 0.244 200 G C 0.420 175.355 174.900 0.058 0.000 0.982 200 G CA 1.156 46.298 45.100 0.070 0.000 0.641 200 G HN 2.280 nan 8.290 nan 0.000 0.527 201 I N 0.327 120.944 120.570 0.077 0.000 2.752 201 I HA 0.672 4.837 4.170 -0.007 0.000 0.295 201 I C -1.226 174.931 176.117 0.066 0.000 1.219 201 I CA -0.536 60.799 61.300 0.058 0.000 1.030 201 I CB 2.178 40.241 38.000 0.104 0.000 1.259 201 I HN 0.004 nan 8.210 nan 0.000 0.423 202 T N 7.358 121.894 114.554 -0.031 0.000 2.921 202 T HA 0.478 4.824 4.350 -0.007 0.000 0.297 202 T C -0.944 173.740 174.700 -0.027 0.000 1.013 202 T CA -0.404 61.672 62.100 -0.041 0.000 0.990 202 T CB 1.570 70.286 68.868 -0.253 0.000 1.023 202 T HN 0.282 nan 8.240 nan 0.000 0.447 203 L N 4.032 125.291 121.223 0.061 0.000 2.281 203 L HA 0.547 4.883 4.340 -0.007 0.000 0.285 203 L C 0.994 177.955 176.870 0.151 0.000 1.074 203 L CA 0.119 55.017 54.840 0.098 0.000 0.817 203 L CB 0.941 43.068 42.059 0.114 0.000 1.168 203 L HN 0.869 nan 8.230 nan 0.000 0.434 204 T N 0.060 114.700 114.554 0.143 0.000 2.942 204 T HA 0.828 5.174 4.350 -0.007 0.000 0.289 204 T C -0.332 174.498 174.700 0.217 0.000 1.044 204 T CA -0.751 61.482 62.100 0.221 0.000 1.023 204 T CB 1.819 70.812 68.868 0.207 0.000 1.123 204 T HN 0.490 nan 8.240 nan 0.000 0.512 205 S N 0.560 116.401 115.700 0.235 0.000 2.543 205 S HA 0.632 5.097 4.470 -0.007 0.000 0.271 205 S C -1.274 173.450 174.600 0.206 0.000 1.148 205 S CA -0.651 57.678 58.200 0.216 0.000 0.914 205 S CB 1.620 64.957 63.200 0.229 0.000 1.096 205 S HN 0.858 nan 8.310 nan 0.000 0.471 206 S N 2.837 118.649 115.700 0.186 0.000 2.482 206 S HA 0.676 5.141 4.470 -0.007 0.000 0.303 206 S C -1.670 173.066 174.600 0.226 0.000 1.091 206 S CA -0.537 57.758 58.200 0.157 0.000 1.057 206 S CB 0.944 64.200 63.200 0.094 0.000 1.031 206 S HN 0.696 nan 8.310 nan 0.000 0.485 207 W N 3.547 124.840 121.300 -0.010 0.000 2.587 207 W HA 0.507 5.165 4.660 -0.003 0.000 0.324 207 W C -1.275 175.221 176.519 -0.038 0.000 1.040 207 W CA -0.669 56.673 57.345 -0.004 0.000 1.222 207 W CB 0.951 30.423 29.460 0.021 0.000 1.381 207 W HN 0.442 nan 8.180 nan 0.000 0.483 208 D N 7.780 127.828 120.400 -0.587 0.000 2.373 208 D HA 0.274 4.910 4.640 -0.007 0.000 0.227 208 D C -1.582 174.023 176.300 -1.159 0.000 1.091 208 D CA -2.330 51.290 54.000 -0.634 0.000 0.840 208 D CB 2.316 42.921 40.800 -0.325 0.000 1.060 208 D HN 0.124 nan 8.370 nan 0.000 0.502 209 P HA -0.133 nan 4.420 nan 0.000 0.220 209 P C 1.357 178.352 177.300 -0.508 0.000 1.148 209 P CA 0.924 63.314 63.100 -1.183 0.000 0.803 209 P CB 0.208 31.488 31.700 -0.699 0.000 0.782 210 S N -0.757 114.728 115.700 -0.358 0.000 2.357 210 S HA -0.116 4.350 4.470 -0.007 0.000 0.221 210 S C 1.961 176.462 174.600 -0.164 0.000 1.031 210 S CA 1.964 60.048 58.200 -0.194 0.000 0.982 210 S CB -1.979 61.133 63.200 -0.147 0.000 0.853 210 S HN 0.298 nan 8.310 nan 0.000 0.458 211 T N -3.143 111.293 114.554 -0.196 0.000 3.037 211 T HA 0.474 4.820 4.350 -0.007 0.000 0.251 211 T C 1.691 176.333 174.700 -0.097 0.000 1.079 211 T CA 0.833 62.860 62.100 -0.123 0.000 1.067 211 T CB -0.285 68.522 68.868 -0.101 0.000 0.948 211 T HN 1.294 nan 8.240 nan 0.000 0.496 212 G N 1.428 110.124 108.800 -0.173 0.000 2.184 212 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.264 212 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.264 212 G C 0.006 174.976 174.900 0.115 0.000 0.975 212 G CA 0.241 45.388 45.100 0.078 0.000 0.642 212 G HN 0.660 nan 8.290 nan 0.000 0.536 213 I N 0.840 121.396 120.570 -0.024 0.000 2.441 213 I HA 0.381 4.547 4.170 -0.007 0.000 0.287 213 I C 0.613 176.811 176.117 0.136 0.000 1.049 213 I CA -0.548 60.782 61.300 0.050 0.000 1.381 213 I CB 1.655 39.659 38.000 0.006 0.000 1.409 213 I HN -0.101 nan 8.210 nan 0.000 0.523 214 V N 6.223 126.258 119.914 0.202 0.000 2.333 214 V HA 0.298 4.414 4.120 -0.007 0.000 0.274 214 V C 0.092 176.281 176.094 0.158 0.000 1.028 214 V CA -0.353 62.093 62.300 0.243 0.000 0.851 214 V CB 1.044 33.010 31.823 0.239 0.000 1.000 214 V HN 0.858 nan 8.190 nan 0.000 0.456 215 S N 2.962 118.750 115.700 0.147 0.000 2.501 215 S HA 0.811 5.276 4.470 -0.007 0.000 0.301 215 S C -0.912 173.776 174.600 0.147 0.000 1.096 215 S CA -0.908 57.365 58.200 0.123 0.000 1.063 215 S CB 2.019 65.275 63.200 0.093 0.000 1.042 215 S HN 0.832 nan 8.310 nan 0.000 0.494 216 D N -0.024 120.460 120.400 0.140 0.000 2.457 216 D HA 0.664 5.300 4.640 -0.007 0.000 0.240 216 D C -0.553 175.831 176.300 0.141 0.000 1.041 216 D CA -0.772 53.324 54.000 0.160 0.000 0.861 216 D CB 1.315 42.228 40.800 0.189 0.000 1.394 216 D HN 0.731 nan 8.370 nan 0.000 0.473 217 R N 0.532 121.120 120.500 0.148 0.000 2.535 217 R HA 0.506 4.841 4.340 -0.007 0.000 0.274 217 R C -1.533 174.828 176.300 0.102 0.000 1.090 217 R CA -0.544 55.633 56.100 0.129 0.000 0.930 217 R CB 1.798 32.192 30.300 0.158 0.000 1.223 217 R HN 0.490 nan 8.270 nan 0.000 0.441 218 T N 3.635 118.236 114.554 0.079 0.000 2.743 218 T HA 0.311 4.656 4.350 -0.007 0.000 0.293 218 T C -0.501 174.190 174.700 -0.015 0.000 0.945 218 T CA -0.387 61.738 62.100 0.042 0.000 1.030 218 T CB 1.160 70.066 68.868 0.065 0.000 0.912 218 T HN 0.276 nan 8.240 nan 0.000 0.483 219 V N 4.500 124.341 119.914 -0.121 0.000 2.370 219 V HA 0.398 4.514 4.120 -0.007 0.000 0.279 219 V C 1.254 177.256 176.094 -0.154 0.000 1.029 219 V CA -0.489 61.676 62.300 -0.225 0.000 0.870 219 V CB 1.116 32.541 31.823 -0.663 0.000 0.984 219 V HN 1.139 nan 8.190 nan 0.000 0.451 220 T N 0.474 114.989 114.554 -0.066 0.000 2.969 220 T HA 0.011 4.356 4.350 -0.007 0.000 0.258 220 T C 1.490 176.194 174.700 0.007 0.000 0.962 220 T CA 0.737 62.826 62.100 -0.018 0.000 0.903 220 T CB 0.595 69.473 68.868 0.017 0.000 1.177 220 T HN 0.261 nan 8.240 nan 0.000 0.511 221 V N 3.651 123.575 119.914 0.018 0.000 2.568 221 V HA -0.090 4.026 4.120 -0.007 0.000 0.253 221 V C 2.436 178.569 176.094 0.065 0.000 1.072 221 V CA 2.510 64.843 62.300 0.054 0.000 1.084 221 V CB -0.724 31.151 31.823 0.086 0.000 0.676 221 V HN 0.875 nan 8.190 nan 0.000 0.469 222 T N -3.911 110.673 114.554 0.051 0.000 3.069 222 T HA 0.169 4.515 4.350 -0.007 0.000 0.252 222 T C 0.819 175.568 174.700 0.082 0.000 1.053 222 T CA 0.132 62.285 62.100 0.089 0.000 0.964 222 T CB -0.230 68.717 68.868 0.131 0.000 1.005 222 T HN 0.512 nan 8.240 nan 0.000 0.532 223 K N 1.043 121.476 120.400 0.056 0.000 3.148 223 K HA -0.234 4.082 4.320 -0.007 0.000 0.267 223 K C -0.323 176.338 176.600 0.102 0.000 0.996 223 K CA 0.704 57.026 56.287 0.058 0.000 0.737 223 K CB -2.155 30.369 32.500 0.040 0.000 1.308 223 K HN 0.876 nan 8.250 nan 0.000 0.470 224 H N -0.072 118.975 119.070 -0.039 0.000 2.782 224 H HA 0.164 4.716 4.556 -0.007 0.000 0.347 224 H C -1.371 173.935 175.328 -0.036 0.000 1.038 224 H CA -1.057 54.971 56.048 -0.033 0.000 1.255 224 H CB 1.332 31.056 29.762 -0.062 0.000 1.623 224 H HN 0.150 nan 8.280 nan 0.000 0.525 225 D N 5.857 126.402 120.400 0.241 0.000 2.441 225 D HA 0.062 4.698 4.640 -0.007 0.000 0.221 225 D C 0.507 176.908 176.300 0.167 0.000 1.156 225 D CA -0.325 53.783 54.000 0.179 0.000 0.896 225 D CB 0.661 41.606 40.800 0.242 0.000 1.028 225 D HN 0.640 nan 8.370 nan 0.000 0.509 226 M N 3.467 123.000 119.600 -0.111 0.000 2.704 226 M HA 0.068 4.544 4.480 -0.007 0.000 0.215 226 M C 0.300 176.774 176.300 0.291 0.000 1.156 226 M CA -0.216 54.966 55.300 -0.197 0.000 1.002 226 M CB -0.259 31.942 32.600 -0.664 0.000 1.781 226 M HN 0.285 nan 8.290 nan 0.000 0.486 227 F N -0.253 119.808 119.950 0.184 0.000 2.429 227 F HA 0.144 4.666 4.527 -0.008 0.000 0.348 227 F C 0.861 176.663 175.800 0.003 0.000 1.109 227 F CA -0.420 57.649 58.000 0.114 0.000 1.232 227 F CB 0.494 39.577 39.000 0.138 0.000 1.157 227 F HN 0.224 nan 8.300 nan 0.000 0.564 228 C N 4.871 123.516 119.300 -1.091 0.000 4.424 228 C HA -0.122 4.334 4.460 -0.007 0.000 0.304 228 C C -2.296 172.477 174.990 -0.362 0.000 1.344 228 C CA 0.035 58.436 59.018 -1.027 0.000 2.033 228 C CB -2.901 24.059 27.740 -1.300 0.000 1.264 228 C HN 0.741 nan 8.230 nan 0.000 0.750 229 P HA 0.580 nan 4.420 nan 0.000 0.292 229 P C 0.023 177.311 177.300 -0.020 0.000 1.304 229 P CA 0.214 63.308 63.100 -0.010 0.000 0.848 229 P CB 1.055 32.838 31.700 0.138 0.000 1.260 230 G N -0.069 108.754 108.800 0.038 0.000 2.395 230 G HA2 0.619 4.574 3.960 -0.007 0.000 0.283 230 G HA3 0.619 4.574 3.960 -0.007 0.000 0.283 230 G C -0.572 174.398 174.900 0.117 0.000 1.178 230 G CA -0.697 44.431 45.100 0.048 0.000 0.837 230 G HN 0.387 nan 8.290 nan 0.000 0.518 231 I N 0.728 121.368 120.570 0.118 0.000 2.534 231 I HA 0.432 4.597 4.170 -0.007 0.000 0.288 231 I C -0.395 175.805 176.117 0.137 0.000 1.077 231 I CA -0.547 60.853 61.300 0.167 0.000 1.051 231 I CB 2.355 40.479 38.000 0.208 0.000 1.234 231 I HN 0.336 nan 8.210 nan 0.000 0.425 232 S N 5.679 121.470 115.700 0.153 0.000 2.564 232 S HA 0.576 5.041 4.470 -0.007 0.000 0.274 232 S C -0.787 173.897 174.600 0.141 0.000 1.124 232 S CA -0.706 57.578 58.200 0.139 0.000 0.869 232 S CB 2.472 65.765 63.200 0.155 0.000 1.105 232 S HN 0.692 nan 8.310 nan 0.000 0.472 233 M N 3.702 123.379 119.600 0.129 0.000 2.088 233 M HA 0.337 4.813 4.480 -0.007 0.000 0.346 233 M C -0.507 175.871 176.300 0.130 0.000 1.111 233 M CA -0.555 54.823 55.300 0.130 0.000 1.017 233 M CB 0.252 32.928 32.600 0.126 0.000 1.568 233 M HN 0.774 nan 8.290 nan 0.000 0.445 234 D N 3.780 124.262 120.400 0.137 0.000 2.398 234 D HA 0.181 4.817 4.640 -0.007 0.000 0.264 234 D C 1.142 177.503 176.300 0.101 0.000 1.263 234 D CA -0.012 54.072 54.000 0.139 0.000 1.037 234 D CB 0.063 40.973 40.800 0.183 0.000 1.101 234 D HN 0.697 nan 8.370 nan 0.000 0.551 235 G N -1.136 107.715 108.800 0.084 0.000 2.509 235 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.218 235 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.218 235 G C 1.029 175.938 174.900 0.014 0.000 1.124 235 G CA 0.180 45.312 45.100 0.054 0.000 0.776 235 G HN 0.451 nan 8.290 nan 0.000 0.547 236 N N 0.192 118.904 118.700 0.019 0.000 2.280 236 N HA 0.127 4.863 4.740 -0.007 0.000 0.192 236 N C 1.669 177.178 175.510 -0.000 0.000 1.109 236 N CA 0.837 53.883 53.050 -0.006 0.000 0.855 236 N CB 0.523 39.018 38.487 0.013 0.000 0.974 236 N HN 0.373 nan 8.380 nan 0.000 0.482 237 G N 0.592 109.418 108.800 0.043 0.000 2.157 237 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.239 237 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.239 237 G C -0.105 174.902 174.900 0.178 0.000 0.982 237 G CA -0.273 44.942 45.100 0.191 0.000 0.650 237 G HN 0.348 nan 8.290 nan 0.000 0.527 238 Q N -0.230 119.629 119.800 0.098 0.000 2.259 238 Q HA 0.573 4.909 4.340 -0.007 0.000 0.249 238 Q C 0.464 176.513 176.000 0.082 0.000 0.914 238 Q CA -0.375 55.456 55.803 0.046 0.000 0.904 238 Q CB 1.453 30.215 28.738 0.040 0.000 1.213 238 Q HN 0.466 nan 8.270 nan 0.000 0.428 239 I N 2.588 123.203 120.570 0.074 0.000 2.352 239 I HA 0.117 4.283 4.170 -0.007 0.000 0.290 239 I C -0.343 175.838 176.117 0.107 0.000 1.036 239 I CA -0.545 60.824 61.300 0.116 0.000 1.336 239 I CB 0.974 39.059 38.000 0.141 0.000 1.407 239 I HN 0.232 nan 8.210 nan 0.000 0.497 240 V N 7.856 127.841 119.914 0.119 0.000 2.350 240 V HA 0.245 4.361 4.120 -0.007 0.000 0.276 240 V C 0.111 176.302 176.094 0.161 0.000 1.028 240 V CA -0.574 61.779 62.300 0.089 0.000 0.860 240 V CB 1.414 33.243 31.823 0.011 0.000 0.990 240 V HN 0.393 nan 8.190 nan 0.000 0.453 241 V N 4.844 124.875 119.914 0.195 0.000 2.357 241 V HA 0.566 4.681 4.120 -0.007 0.000 0.284 241 V C 0.311 176.567 176.094 0.270 0.000 1.018 241 V CA -0.363 62.067 62.300 0.216 0.000 0.841 241 V CB 1.784 33.680 31.823 0.121 0.000 0.991 241 V HN 0.995 nan 8.190 nan 0.000 0.437 242 T N 1.419 116.107 114.554 0.223 0.000 2.841 242 T HA 0.795 5.140 4.350 -0.007 0.000 0.283 242 T C 0.499 175.288 174.700 0.148 0.000 1.000 242 T CA 0.124 62.319 62.100 0.160 0.000 0.977 242 T CB 1.585 70.458 68.868 0.007 0.000 0.979 242 T HN 1.597 nan 8.240 nan 0.000 0.446 243 G N 1.994 110.857 108.800 0.104 0.000 2.564 243 G HA2 0.245 4.201 3.960 -0.007 0.000 0.273 243 G HA3 0.245 4.201 3.960 -0.007 0.000 0.273 243 G C 0.593 175.651 174.900 0.264 0.000 1.242 243 G CA 0.718 45.879 45.100 0.101 0.000 0.951 243 G HN 2.592 nan 8.290 nan 0.000 0.564 244 G N -1.289 107.633 108.800 0.203 0.000 2.545 244 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.240 244 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.240 244 G C 0.890 176.053 174.900 0.438 0.000 1.172 244 G CA 0.785 46.048 45.100 0.273 0.000 0.949 244 G HN 1.698 nan 8.290 nan 0.000 0.574 245 N N 1.872 120.869 118.700 0.496 0.000 2.205 245 N HA 0.011 4.747 4.740 -0.007 0.000 0.186 245 N C 0.336 176.014 175.510 0.280 0.000 1.015 245 N CA 1.658 54.990 53.050 0.469 0.000 0.862 245 N CB -0.079 38.706 38.487 0.498 0.000 0.986 245 N HN 0.526 nan 8.380 nan 0.000 0.429 246 D N -0.151 120.403 120.400 0.257 0.000 2.479 246 D HA 0.254 4.889 4.640 -0.007 0.000 0.247 246 D C 0.470 176.781 176.300 0.018 0.000 1.119 246 D CA -0.180 53.882 54.000 0.103 0.000 0.922 246 D CB 1.195 42.038 40.800 0.072 0.000 1.014 246 D HN 0.035 nan 8.370 nan 0.000 0.510 247 A N 2.372 125.211 122.820 0.031 0.000 2.032 247 A HA -0.208 4.108 4.320 -0.007 0.000 0.221 247 A C 1.875 179.410 177.584 -0.081 0.000 1.165 247 A CA 1.385 53.423 52.037 0.002 0.000 0.645 247 A CB 0.050 19.056 19.000 0.010 0.000 0.807 247 A HN 0.280 nan 8.150 nan 0.000 0.453 248 K N -0.908 119.419 120.400 -0.121 0.000 2.353 248 K HA 0.082 4.398 4.320 -0.007 0.000 0.195 248 K C -0.114 176.346 176.600 -0.232 0.000 1.031 248 K CA -0.108 56.078 56.287 -0.168 0.000 1.079 248 K CB 0.293 32.726 32.500 -0.111 0.000 0.857 248 K HN 0.200 nan 8.250 nan 0.000 0.535 249 K N 1.073 121.273 120.400 -0.334 0.000 2.126 249 K HA 0.186 4.501 4.320 -0.007 0.000 0.257 249 K C -0.104 176.263 176.600 -0.389 0.000 1.007 249 K CA 0.114 56.134 56.287 -0.445 0.000 0.928 249 K CB 1.389 33.394 32.500 -0.826 0.000 1.013 249 K HN -0.182 nan 8.250 nan 0.000 0.473 250 T N 0.548 115.021 114.554 -0.136 0.000 2.881 250 T HA 0.352 4.698 4.350 -0.007 0.000 0.290 250 T C -0.649 174.173 174.700 0.204 0.000 1.000 250 T CA -0.627 61.534 62.100 0.101 0.000 0.978 250 T CB 1.373 70.374 68.868 0.222 0.000 0.997 250 T HN 0.339 nan 8.240 nan 0.000 0.443 251 S N 2.426 118.327 115.700 0.334 0.000 2.513 251 S HA 0.688 5.153 4.470 -0.007 0.000 0.299 251 S C -0.831 173.968 174.600 0.332 0.000 1.087 251 S CA -0.787 57.629 58.200 0.360 0.000 1.012 251 S CB 0.836 64.243 63.200 0.345 0.000 1.044 251 S HN 0.483 nan 8.310 nan 0.000 0.485 252 L N 3.123 124.527 121.223 0.303 0.000 2.333 252 L HA 0.511 4.847 4.340 -0.007 0.000 0.280 252 L C -1.196 175.686 176.870 0.021 0.000 1.004 252 L CA -0.854 54.075 54.840 0.148 0.000 0.820 252 L CB 1.041 43.156 42.059 0.092 0.000 1.247 252 L HN 0.671 nan 8.230 nan 0.000 0.416 253 Y N 2.331 122.412 120.300 -0.365 0.000 2.331 253 Y HA 0.346 4.891 4.550 -0.009 0.000 0.338 253 Y C -0.552 175.103 175.900 -0.409 0.000 0.976 253 Y CA -0.757 56.850 58.100 -0.821 0.000 1.137 253 Y CB 1.438 39.029 38.460 -1.447 0.000 1.172 253 Y HN 0.560 nan 8.280 nan 0.000 0.478 254 D N 3.588 123.331 120.400 -1.095 0.000 2.373 254 D HA 0.162 4.797 4.640 -0.007 0.000 0.227 254 D C 0.740 176.389 176.300 -1.085 0.000 1.091 254 D CA 0.069 53.617 54.000 -0.753 0.000 0.840 254 D CB 1.692 42.245 40.800 -0.412 0.000 1.060 254 D HN 0.580 nan 8.370 nan 0.000 0.502 255 S N 2.346 117.605 115.700 -0.734 0.000 2.368 255 S HA -0.169 4.297 4.470 -0.007 0.000 0.225 255 S C 1.915 176.337 174.600 -0.297 0.000 1.030 255 S CA 1.539 59.485 58.200 -0.422 0.000 0.999 255 S CB -0.074 62.990 63.200 -0.226 0.000 0.844 255 S HN 0.516 nan 8.310 nan 0.000 0.459 256 S N 0.975 116.526 115.700 -0.247 0.000 2.369 256 S HA -0.138 4.327 4.470 -0.007 0.000 0.225 256 S C 2.055 176.569 174.600 -0.143 0.000 1.043 256 S CA 1.910 60.017 58.200 -0.155 0.000 1.074 256 S CB -0.488 62.652 63.200 -0.100 0.000 0.962 256 S HN 0.842 nan 8.310 nan 0.000 0.433 257 S N 0.116 115.706 115.700 -0.183 0.000 2.575 257 S HA 0.109 4.575 4.470 -0.007 0.000 0.215 257 S C 0.327 174.837 174.600 -0.149 0.000 0.966 257 S CA 0.883 58.999 58.200 -0.140 0.000 0.911 257 S CB -0.191 62.935 63.200 -0.123 0.000 0.780 257 S HN 0.408 nan 8.310 nan 0.000 0.514 258 D N 1.392 121.657 120.400 -0.224 0.000 2.689 258 D HA -0.165 4.471 4.640 -0.007 0.000 0.237 258 D C -0.181 176.052 176.300 -0.112 0.000 1.148 258 D CA 1.046 54.971 54.000 -0.124 0.000 0.656 258 D CB -1.446 39.380 40.800 0.044 0.000 1.050 258 D HN 0.735 nan 8.370 nan 0.000 0.426 259 S N -1.316 114.155 115.700 -0.381 0.000 2.595 259 S HA 0.753 5.218 4.470 -0.007 0.000 0.281 259 S C -0.748 173.692 174.600 -0.267 0.000 1.117 259 S CA -1.074 57.028 58.200 -0.164 0.000 0.873 259 S CB 1.058 64.225 63.200 -0.054 0.000 1.108 259 S HN 0.217 nan 8.310 nan 0.000 0.477 260 W N 1.303 122.632 121.300 0.049 0.000 2.349 260 W HA 0.666 5.322 4.660 -0.007 0.000 0.309 260 W C -0.585 175.952 176.519 0.031 0.000 1.083 260 W CA -0.614 56.771 57.345 0.066 0.000 1.224 260 W CB 0.987 30.496 29.460 0.083 0.000 1.256 260 W HN 0.506 nan 8.180 nan 0.000 0.461 261 I N 5.765 126.480 120.570 0.242 0.000 2.465 261 I HA 0.345 4.511 4.170 -0.007 0.000 0.291 261 I C -2.157 174.073 176.117 0.187 0.000 1.014 261 I CA -2.679 58.720 61.300 0.164 0.000 1.093 261 I CB 1.676 39.726 38.000 0.084 0.000 1.267 261 I HN 0.036 nan 8.210 nan 0.000 0.431 262 P HA 0.144 nan 4.420 nan 0.000 0.268 262 P C -0.018 177.368 177.300 0.144 0.000 1.204 262 P CA -0.033 63.154 63.100 0.145 0.000 0.768 262 P CB 0.717 32.482 31.700 0.109 0.000 0.842 263 G N 3.005 111.897 108.800 0.153 0.000 2.705 263 G HA2 0.637 4.592 3.960 -0.007 0.000 0.299 263 G HA3 0.637 4.592 3.960 -0.007 0.000 0.299 263 G C -2.700 172.318 174.900 0.197 0.000 1.315 263 G CA -1.642 43.562 45.100 0.173 0.000 1.045 263 G HN 0.301 nan 8.290 nan 0.000 0.517 264 P HA 0.246 nan 4.420 nan 0.000 0.274 264 P C -0.977 176.522 177.300 0.331 0.000 1.231 264 P CA -0.451 62.834 63.100 0.308 0.000 0.790 264 P CB 1.020 32.963 31.700 0.405 0.000 0.951 265 D N 1.339 121.854 120.400 0.191 0.000 2.382 265 D HA 0.169 4.805 4.640 -0.007 0.000 0.245 265 D C 0.834 177.119 176.300 -0.026 0.000 1.120 265 D CA 0.248 54.271 54.000 0.038 0.000 0.890 265 D CB 0.245 41.046 40.800 0.002 0.000 1.201 265 D HN 0.257 nan 8.370 nan 0.000 0.433 266 M N 1.666 121.027 119.600 -0.399 0.000 2.207 266 M HA -0.029 4.446 4.480 -0.007 0.000 0.311 266 M C 1.521 177.674 176.300 -0.245 0.000 1.127 266 M CA -0.239 54.605 55.300 -0.761 0.000 1.181 266 M CB 0.601 32.694 32.600 -0.843 0.000 1.409 266 M HN 0.249 nan 8.290 nan 0.000 0.461 267 Q N 0.460 120.175 119.800 -0.141 0.000 2.123 267 Q HA 0.054 4.390 4.340 -0.007 0.000 0.199 267 Q C -0.086 175.892 176.000 -0.037 0.000 0.966 267 Q CA 0.974 56.766 55.803 -0.018 0.000 0.845 267 Q CB -0.071 28.698 28.738 0.051 0.000 0.907 267 Q HN 0.522 nan 8.270 nan 0.000 0.439 268 V N 0.578 120.439 119.914 -0.089 0.000 2.540 268 V HA 0.583 4.699 4.120 -0.007 0.000 0.302 268 V C -0.394 175.642 176.094 -0.098 0.000 1.035 268 V CA -1.199 61.086 62.300 -0.026 0.000 0.873 268 V CB 1.567 33.399 31.823 0.015 0.000 0.992 268 V HN 0.113 nan 8.190 nan 0.000 0.428 269 A N 5.657 128.461 122.820 -0.026 0.000 2.409 269 A HA 0.778 5.094 4.320 -0.007 0.000 0.262 269 A C 0.215 177.740 177.584 -0.099 0.000 1.113 269 A CA -0.117 51.883 52.037 -0.062 0.000 0.790 269 A CB 0.233 19.232 19.000 -0.002 0.000 1.046 269 A HN 0.893 nan 8.150 nan 0.000 0.496 270 R N 0.719 121.152 120.500 -0.112 0.000 2.739 270 R HA 0.667 5.002 4.340 -0.007 0.000 0.271 270 R C -0.430 175.858 176.300 -0.021 0.000 1.010 270 R CA -0.514 55.517 56.100 -0.116 0.000 0.897 270 R CB 2.649 32.852 30.300 -0.161 0.000 1.236 270 R HN 0.950 nan 8.270 nan 0.000 0.466 271 G N 0.256 109.065 108.800 0.016 0.000 2.719 271 G HA2 0.480 4.435 3.960 -0.007 0.000 0.298 271 G HA3 0.480 4.435 3.960 -0.007 0.000 0.298 271 G C -1.103 173.859 174.900 0.104 0.000 1.411 271 G CA -0.312 44.876 45.100 0.148 0.000 0.991 271 G HN 0.575 nan 8.290 nan 0.000 0.509 272 Y N -0.776 119.378 120.300 -0.243 0.000 4.668 272 Y HA -0.214 4.332 4.550 -0.006 0.000 0.234 272 Y C 1.463 177.183 175.900 -0.300 0.000 1.056 272 Y CA 0.347 58.220 58.100 -0.378 0.000 2.025 272 Y CB -2.196 35.934 38.460 -0.551 0.000 1.613 272 Y HN 0.839 nan 8.280 nan 0.000 0.653 273 Q N 0.130 119.900 119.800 -0.051 0.000 2.317 273 Q HA 0.583 4.918 4.340 -0.007 0.000 0.229 273 Q C 0.119 176.096 176.000 -0.039 0.000 0.984 273 Q CA -0.152 55.601 55.803 -0.083 0.000 0.911 273 Q CB 1.809 30.478 28.738 -0.115 0.000 1.217 273 Q HN 0.249 nan 8.270 nan 0.000 0.501 274 S N 0.620 116.302 115.700 -0.030 0.000 2.651 274 S HA 0.586 5.052 4.470 -0.007 0.000 0.291 274 S C -0.621 173.983 174.600 0.006 0.000 1.141 274 S CA -0.478 57.724 58.200 0.003 0.000 1.027 274 S CB 1.202 64.409 63.200 0.013 0.000 1.043 274 S HN 0.749 nan 8.310 nan 0.000 0.530 275 S N 0.417 116.146 115.700 0.048 0.000 2.570 275 S HA 0.904 5.370 4.470 -0.007 0.000 0.286 275 S C -0.984 173.696 174.600 0.134 0.000 1.099 275 S CA -0.927 57.338 58.200 0.108 0.000 0.913 275 S CB 1.799 65.087 63.200 0.147 0.000 1.085 275 S HN 0.949 nan 8.310 nan 0.000 0.480 276 A N 1.494 124.441 122.820 0.211 0.000 2.427 276 A HA 0.739 5.054 4.320 -0.007 0.000 0.298 276 A C -0.108 177.614 177.584 0.230 0.000 1.036 276 A CA -0.786 51.365 52.037 0.190 0.000 0.701 276 A CB 1.125 20.242 19.000 0.195 0.000 1.250 276 A HN 0.800 nan 8.150 nan 0.000 0.412 277 T N 3.365 118.033 114.554 0.189 0.000 2.916 277 T HA 0.389 4.734 4.350 -0.007 0.000 0.303 277 T C 0.498 175.319 174.700 0.202 0.000 1.025 277 T CA 0.555 62.768 62.100 0.188 0.000 1.142 277 T CB 0.072 69.035 68.868 0.159 0.000 0.947 277 T HN 0.577 nan 8.240 nan 0.000 0.544 278 M N 1.601 121.313 119.600 0.186 0.000 2.471 278 M HA 0.242 4.718 4.480 -0.007 0.000 0.309 278 M C 1.861 178.248 176.300 0.145 0.000 1.186 278 M CA -0.707 54.696 55.300 0.170 0.000 1.008 278 M CB 1.285 33.976 32.600 0.152 0.000 1.551 278 M HN 0.762 nan 8.290 nan 0.000 0.477 279 S N -0.543 115.233 115.700 0.127 0.000 2.465 279 S HA -0.152 4.314 4.470 -0.007 0.000 0.241 279 S C 0.766 175.407 174.600 0.069 0.000 1.000 279 S CA 1.517 59.772 58.200 0.091 0.000 0.964 279 S CB -0.665 62.565 63.200 0.049 0.000 0.763 279 S HN 0.827 nan 8.310 nan 0.000 0.512 280 D N -0.557 119.883 120.400 0.067 0.000 2.363 280 D HA 0.346 4.982 4.640 -0.007 0.000 0.214 280 D C 1.348 177.673 176.300 0.041 0.000 1.093 280 D CA 0.364 54.390 54.000 0.043 0.000 0.837 280 D CB -0.324 40.496 40.800 0.032 0.000 0.948 280 D HN 0.477 nan 8.370 nan 0.000 0.507 281 G N 0.295 109.135 108.800 0.067 0.000 2.241 281 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.244 281 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.244 281 G C 0.511 175.446 174.900 0.059 0.000 0.998 281 G CA -0.042 45.095 45.100 0.061 0.000 0.621 281 G HN 0.451 nan 8.290 nan 0.000 0.519 282 R N -0.329 120.201 120.500 0.051 0.000 2.707 282 R HA 0.530 4.866 4.340 -0.007 0.000 0.270 282 R C -0.166 176.215 176.300 0.135 0.000 1.083 282 R CA 0.005 56.129 56.100 0.040 0.000 1.182 282 R CB 1.019 31.334 30.300 0.025 0.000 1.084 282 R HN 0.114 nan 8.270 nan 0.000 0.528 283 V N 2.669 122.679 119.914 0.161 0.000 2.444 283 V HA 0.285 4.401 4.120 -0.007 0.000 0.294 283 V C -0.859 175.424 176.094 0.316 0.000 1.022 283 V CA -0.631 61.813 62.300 0.240 0.000 0.850 283 V CB 1.252 33.220 31.823 0.241 0.000 0.992 283 V HN 0.499 nan 8.190 nan 0.000 0.426 284 F N 3.823 123.891 119.950 0.196 0.000 2.443 284 F HA 0.770 5.293 4.527 -0.008 0.000 0.335 284 F C 0.129 176.045 175.800 0.193 0.000 1.104 284 F CA 0.158 58.281 58.000 0.205 0.000 1.013 284 F CB 1.957 41.040 39.000 0.139 0.000 1.136 284 F HN 0.514 nan 8.300 nan 0.000 0.470 285 T N 6.818 121.111 114.554 -0.434 0.000 2.896 285 T HA 0.725 5.071 4.350 -0.007 0.000 0.297 285 T C -1.697 172.548 174.700 -0.759 0.000 1.108 285 T CA -0.561 61.304 62.100 -0.391 0.000 1.004 285 T CB 1.200 69.996 68.868 -0.121 0.000 1.159 285 T HN 0.732 nan 8.240 nan 0.000 0.499 286 I N 1.476 121.755 120.570 -0.484 0.000 2.908 286 I HA 0.599 4.764 4.170 -0.007 0.000 0.300 286 I C 0.288 176.253 176.117 -0.252 0.000 1.385 286 I CA 0.550 61.599 61.300 -0.420 0.000 1.004 286 I CB 1.616 39.331 38.000 -0.475 0.000 1.309 286 I HN 1.078 nan 8.210 nan 0.000 0.449 287 G N 3.675 112.347 108.800 -0.213 0.000 2.598 287 G HA2 0.289 4.245 3.960 -0.007 0.000 0.244 287 G HA3 0.289 4.245 3.960 -0.007 0.000 0.244 287 G C 0.478 175.258 174.900 -0.200 0.000 1.302 287 G CA -0.082 44.906 45.100 -0.186 0.000 0.903 287 G HN 2.403 nan 8.290 nan 0.000 0.575 288 G N -3.224 105.467 108.800 -0.182 0.000 3.030 288 G HA2 0.241 4.196 3.960 -0.007 0.000 0.233 288 G HA3 0.241 4.196 3.960 -0.007 0.000 0.233 288 G C 0.424 175.208 174.900 -0.194 0.000 1.091 288 G CA 0.701 45.706 45.100 -0.158 0.000 1.113 288 G HN 1.813 nan 8.290 nan 0.000 0.556 289 S N -0.762 114.812 115.700 -0.211 0.000 2.597 289 S HA 0.129 4.594 4.470 -0.007 0.000 0.224 289 S C 1.516 176.000 174.600 -0.193 0.000 0.955 289 S CA 0.530 58.599 58.200 -0.218 0.000 0.933 289 S CB -0.140 62.950 63.200 -0.184 0.000 0.788 289 S HN 0.713 nan 8.310 nan 0.000 0.488 290 W N 3.596 124.609 121.300 -0.478 0.000 2.363 290 W HA -0.063 4.594 4.660 -0.006 0.000 0.296 290 W C 0.862 177.235 176.519 -0.243 0.000 1.212 290 W CA 1.386 58.331 57.345 -0.666 0.000 1.260 290 W CB 0.001 28.701 29.460 -1.266 0.000 1.131 290 W HN 0.299 nan 8.180 nan 0.000 0.530 291 S N -2.519 113.108 115.700 -0.121 0.000 2.651 291 S HA 0.602 5.067 4.470 -0.007 0.000 0.279 291 S C 0.434 174.982 174.600 -0.088 0.000 1.148 291 S CA -0.289 57.812 58.200 -0.165 0.000 0.837 291 S CB 1.280 64.462 63.200 -0.031 0.000 1.138 291 S HN 0.927 nan 8.310 nan 0.000 0.478 292 G N -0.478 108.284 108.800 -0.062 0.000 2.159 292 G HA2 0.352 4.307 3.960 -0.007 0.000 0.256 292 G HA3 0.352 4.307 3.960 -0.007 0.000 0.256 292 G C 1.256 176.190 174.900 0.056 0.000 0.977 292 G CA 0.399 45.493 45.100 -0.010 0.000 0.652 292 G HN 2.680 nan 8.290 nan 0.000 0.531 293 G N -2.780 106.026 108.800 0.010 0.000 2.570 293 G HA2 0.347 4.303 3.960 -0.007 0.000 0.686 293 G HA3 0.347 4.303 3.960 -0.007 0.000 0.686 293 G C -0.663 174.211 174.900 -0.045 0.000 1.257 293 G CA -0.040 45.130 45.100 0.117 0.000 0.846 293 G HN 1.509 nan 8.290 nan 0.000 0.627 294 V N 1.973 121.930 119.914 0.071 0.000 2.326 294 V HA 0.824 4.940 4.120 -0.007 0.000 0.281 294 V C 0.090 176.257 176.094 0.121 0.000 1.015 294 V CA 0.361 62.655 62.300 -0.011 0.000 0.823 294 V CB -0.268 31.579 31.823 0.040 0.000 1.009 294 V HN 1.457 nan 8.190 nan 0.000 0.436 295 F N 0.887 120.830 119.950 -0.012 0.000 2.926 295 F HA 0.578 5.100 4.527 -0.007 0.000 0.321 295 F C -0.467 175.326 175.800 -0.012 0.000 1.168 295 F CA -1.396 56.597 58.000 -0.011 0.000 0.890 295 F CB 1.126 40.117 39.000 -0.016 0.000 1.357 295 F HN 0.187 nan 8.300 nan 0.000 0.468 296 E N 1.613 121.949 120.200 0.227 0.000 2.265 296 E HA 0.163 4.509 4.350 -0.007 0.000 0.272 296 E C -1.058 175.602 176.600 0.101 0.000 1.067 296 E CA -0.167 56.290 56.400 0.095 0.000 0.900 296 E CB 0.719 30.487 29.700 0.113 0.000 1.017 296 E HN 0.392 nan 8.360 nan 0.000 0.431 297 K N 3.681 124.021 120.400 -0.099 0.000 2.354 297 K HA 0.216 4.532 4.320 -0.007 0.000 0.257 297 K C -0.452 176.110 176.600 -0.064 0.000 1.062 297 K CA -0.325 55.894 56.287 -0.114 0.000 0.971 297 K CB 0.689 33.009 32.500 -0.300 0.000 1.305 297 K HN 0.406 nan 8.250 nan 0.000 0.449 298 N N 0.269 118.972 118.700 0.005 0.000 2.327 298 N HA 0.125 4.861 4.740 -0.007 0.000 0.257 298 N C 0.575 176.046 175.510 -0.065 0.000 1.281 298 N CA -0.392 52.668 53.050 0.018 0.000 0.942 298 N CB 0.378 38.919 38.487 0.091 0.000 1.199 298 N HN 0.488 nan 8.380 nan 0.000 0.532 299 G N -0.793 107.974 108.800 -0.054 0.000 2.594 299 G HA2 0.308 4.264 3.960 -0.007 0.000 0.243 299 G HA3 0.308 4.264 3.960 -0.007 0.000 0.243 299 G C -0.655 174.190 174.900 -0.092 0.000 1.229 299 G CA -0.180 44.777 45.100 -0.238 0.000 0.843 299 G HN 0.704 nan 8.290 nan 0.000 0.578 300 E N -1.539 118.546 120.200 -0.191 0.000 2.413 300 E HA 0.569 4.915 4.350 -0.007 0.000 0.277 300 E C -1.842 174.923 176.600 0.275 0.000 0.958 300 E CA -1.082 55.392 56.400 0.124 0.000 0.779 300 E CB 2.328 32.131 29.700 0.171 0.000 1.278 300 E HN 0.569 nan 8.360 nan 0.000 0.456 301 V N 2.207 122.355 119.914 0.391 0.000 2.709 301 V HA 0.455 4.571 4.120 -0.007 0.000 0.308 301 V C -1.849 174.285 176.094 0.067 0.000 1.062 301 V CA -0.641 61.846 62.300 0.311 0.000 0.901 301 V CB 1.558 33.553 31.823 0.285 0.000 1.003 301 V HN 0.752 nan 8.190 nan 0.000 0.425 302 Y N 5.018 124.989 120.300 -0.548 0.000 2.320 302 Y HA 0.660 5.206 4.550 -0.008 0.000 0.334 302 Y C 0.289 175.921 175.900 -0.447 0.000 1.055 302 Y CA 0.019 57.483 58.100 -1.060 0.000 1.143 302 Y CB 1.740 39.145 38.460 -1.760 0.000 1.193 302 Y HN 0.705 nan 8.280 nan 0.000 0.477 303 S N 8.408 123.570 115.700 -0.897 0.000 2.448 303 S HA 0.383 4.849 4.470 -0.007 0.000 0.320 303 S C -2.005 171.963 174.600 -1.054 0.000 1.071 303 S CA -1.801 55.979 58.200 -0.700 0.000 1.113 303 S CB 0.935 63.922 63.200 -0.356 0.000 0.972 303 S HN 0.635 nan 8.310 nan 0.000 0.465 304 P HA -0.087 nan 4.420 nan 0.000 0.220 304 P C 1.543 178.674 177.300 -0.281 0.000 1.148 304 P CA 0.927 63.702 63.100 -0.542 0.000 0.803 304 P CB -0.023 31.582 31.700 -0.158 0.000 0.782 305 S N -0.198 115.356 115.700 -0.242 0.000 2.362 305 S HA -0.094 4.372 4.470 -0.007 0.000 0.221 305 S C 2.068 176.587 174.600 -0.134 0.000 1.032 305 S CA 1.538 59.654 58.200 -0.140 0.000 0.973 305 S CB -1.449 61.688 63.200 -0.105 0.000 0.849 305 S HN 0.252 nan 8.310 nan 0.000 0.465 306 S N 0.544 116.142 115.700 -0.171 0.000 2.524 306 S HA 0.265 4.731 4.470 -0.007 0.000 0.216 306 S C 0.316 174.843 174.600 -0.121 0.000 0.987 306 S CA -0.135 57.994 58.200 -0.118 0.000 0.909 306 S CB -0.458 62.684 63.200 -0.096 0.000 0.781 306 S HN 0.356 nan 8.310 nan 0.000 0.521 307 K N 2.109 122.373 120.400 -0.227 0.000 3.244 307 K HA -0.111 4.205 4.320 -0.007 0.000 0.270 307 K C -0.204 176.374 176.600 -0.037 0.000 1.016 307 K CA 1.246 57.454 56.287 -0.131 0.000 0.754 307 K CB -2.897 29.617 32.500 0.024 0.000 1.326 307 K HN 0.866 nan 8.250 nan 0.000 0.465 308 T N -3.543 110.921 114.554 -0.150 0.000 2.906 308 T HA 0.686 5.032 4.350 -0.007 0.000 0.295 308 T C -0.545 174.123 174.700 -0.053 0.000 1.075 308 T CA -0.916 61.182 62.100 -0.003 0.000 1.005 308 T CB 1.627 70.495 68.868 -0.000 0.000 1.136 308 T HN 0.269 nan 8.240 nan 0.000 0.498 309 W N 0.890 122.283 121.300 0.156 0.000 2.478 309 W HA 0.596 5.251 4.660 -0.008 0.000 0.318 309 W C -0.235 176.343 176.519 0.098 0.000 1.062 309 W CA -0.321 57.120 57.345 0.161 0.000 1.210 309 W CB 2.265 31.803 29.460 0.130 0.000 1.325 309 W HN 0.689 nan 8.180 nan 0.000 0.496 310 T N 2.219 116.970 114.554 0.328 0.000 2.848 310 T HA 0.254 4.599 4.350 -0.007 0.000 0.285 310 T C -0.364 174.472 174.700 0.226 0.000 0.995 310 T CA -0.665 61.565 62.100 0.216 0.000 0.970 310 T CB 1.646 70.597 68.868 0.138 0.000 0.976 310 T HN 0.253 nan 8.240 nan 0.000 0.441 311 S N 2.418 118.221 115.700 0.173 0.000 2.564 311 S HA 0.424 4.890 4.470 -0.007 0.000 0.278 311 S C -0.193 174.497 174.600 0.150 0.000 1.333 311 S CA -0.581 57.706 58.200 0.146 0.000 1.048 311 S CB -0.145 63.121 63.200 0.110 0.000 0.900 311 S HN 0.538 nan 8.310 nan 0.000 0.505 312 L N 7.393 128.713 121.223 0.161 0.000 2.502 312 L HA 0.342 4.678 4.340 -0.007 0.000 0.247 312 L C -1.640 175.336 176.870 0.177 0.000 1.180 312 L CA -1.619 53.337 54.840 0.195 0.000 0.956 312 L CB 1.422 43.655 42.059 0.289 0.000 1.282 312 L HN 0.538 nan 8.230 nan 0.000 0.470 313 P HA -0.091 nan 4.420 nan 0.000 0.222 313 P C 0.584 177.972 177.300 0.147 0.000 1.147 313 P CA 1.069 64.246 63.100 0.127 0.000 0.790 313 P CB 0.286 32.047 31.700 0.101 0.000 0.780 314 N N -0.127 118.671 118.700 0.164 0.000 2.398 314 N HA 0.080 4.815 4.740 -0.007 0.000 0.188 314 N C 0.559 176.215 175.510 0.243 0.000 1.122 314 N CA 0.157 53.310 53.050 0.171 0.000 0.866 314 N CB 0.038 38.608 38.487 0.139 0.000 0.970 314 N HN 0.079 nan 8.380 nan 0.000 0.462 315 A N 1.472 124.479 122.820 0.311 0.000 2.621 315 A HA 0.234 4.550 4.320 -0.007 0.000 0.329 315 A C 0.090 177.926 177.584 0.420 0.000 1.458 315 A CA -0.460 51.873 52.037 0.494 0.000 1.052 315 A CB 0.221 19.581 19.000 0.600 0.000 1.142 315 A HN -0.185 nan 8.150 nan 0.000 0.523 316 K N 1.600 122.239 120.400 0.398 0.000 2.276 316 K HA 0.136 4.452 4.320 -0.007 0.000 0.283 316 K C 1.074 177.864 176.600 0.318 0.000 1.044 316 K CA -0.361 56.093 56.287 0.278 0.000 0.944 316 K CB 1.788 34.410 32.500 0.203 0.000 1.012 316 K HN 0.328 nan 8.250 nan 0.000 0.472 317 V N 3.609 123.627 119.914 0.174 0.000 2.871 317 V HA -0.175 3.941 4.120 -0.007 0.000 0.256 317 V C 2.013 178.177 176.094 0.118 0.000 1.082 317 V CA 1.322 63.699 62.300 0.128 0.000 1.105 317 V CB -0.372 31.461 31.823 0.017 0.000 0.713 317 V HN 0.742 nan 8.190 nan 0.000 0.473 318 N N 1.323 120.082 118.700 0.099 0.000 2.049 318 N HA -0.158 4.578 4.740 -0.007 0.000 0.198 318 N C -0.536 175.007 175.510 0.054 0.000 1.030 318 N CA 2.439 55.528 53.050 0.066 0.000 0.870 318 N CB -1.092 37.431 38.487 0.061 0.000 1.045 318 N HN 0.430 nan 8.380 nan 0.000 0.434 319 P HA -0.090 nan 4.420 nan 0.000 0.230 319 P C 1.279 178.582 177.300 0.005 0.000 1.158 319 P CA 1.121 64.235 63.100 0.023 0.000 0.769 319 P CB -0.334 31.367 31.700 0.001 0.000 0.807 320 M N -3.171 116.455 119.600 0.043 0.000 2.371 320 M HA 0.221 4.697 4.480 -0.007 0.000 0.246 320 M C 0.308 176.578 176.300 -0.050 0.000 1.103 320 M CA 0.173 55.468 55.300 -0.008 0.000 1.010 320 M CB -0.362 32.272 32.600 0.056 0.000 1.457 320 M HN -0.304 nan 8.290 nan 0.000 0.486 321 L N 2.854 124.060 121.223 -0.028 0.000 2.453 321 L HA 0.231 4.566 4.340 -0.007 0.000 0.272 321 L C 1.027 177.862 176.870 -0.058 0.000 1.182 321 L CA -0.362 54.453 54.840 -0.041 0.000 0.858 321 L CB 0.546 42.595 42.059 -0.017 0.000 1.120 321 L HN 0.402 nan 8.230 nan 0.000 0.474 322 T N -0.391 114.124 114.554 -0.065 0.000 2.732 322 T HA 0.353 4.699 4.350 -0.007 0.000 0.287 322 T C 0.727 175.410 174.700 -0.030 0.000 0.993 322 T CA -0.212 61.850 62.100 -0.064 0.000 0.966 322 T CB 1.137 69.965 68.868 -0.067 0.000 1.047 322 T HN 0.655 nan 8.240 nan 0.000 0.527 323 A N -0.043 122.763 122.820 -0.023 0.000 2.532 323 A HA 0.227 4.543 4.320 -0.007 0.000 0.273 323 A C 0.665 178.255 177.584 0.010 0.000 1.342 323 A CA -0.472 51.562 52.037 -0.006 0.000 0.929 323 A CB -0.928 18.067 19.000 -0.009 0.000 1.051 323 A HN 0.901 nan 8.150 nan 0.000 0.521 324 D N 0.881 121.294 120.400 0.021 0.000 2.648 324 D HA -0.056 4.579 4.640 -0.007 0.000 0.229 324 D C 0.802 177.131 176.300 0.049 0.000 1.119 324 D CA 0.615 54.645 54.000 0.049 0.000 0.850 324 D CB 0.673 41.520 40.800 0.078 0.000 1.169 324 D HN 0.356 nan 8.370 nan 0.000 0.489 325 K N 2.332 122.763 120.400 0.051 0.000 2.211 325 K HA -0.198 4.118 4.320 -0.007 0.000 0.204 325 K C 1.670 178.302 176.600 0.053 0.000 1.047 325 K CA 1.123 57.437 56.287 0.045 0.000 0.935 325 K CB 0.102 32.628 32.500 0.043 0.000 0.728 325 K HN 0.525 nan 8.250 nan 0.000 0.452 326 Q N -0.163 119.684 119.800 0.079 0.000 2.444 326 Q HA 0.076 4.412 4.340 -0.007 0.000 0.206 326 Q C 0.582 176.637 176.000 0.092 0.000 0.948 326 Q CA 0.173 56.032 55.803 0.093 0.000 0.946 326 Q CB 0.574 29.400 28.738 0.146 0.000 1.027 326 Q HN 0.413 nan 8.270 nan 0.000 0.513 327 G N 0.827 109.669 108.800 0.070 0.000 2.681 327 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.220 327 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.220 327 G C 0.121 175.061 174.900 0.066 0.000 1.353 327 G CA -0.221 44.914 45.100 0.058 0.000 0.872 327 G HN 0.221 nan 8.290 nan 0.000 0.557 328 L N -0.521 120.732 121.223 0.051 0.000 2.187 328 L HA -0.009 4.327 4.340 -0.007 0.000 0.213 328 L C 2.472 179.360 176.870 0.030 0.000 1.100 328 L CA 2.976 57.831 54.840 0.025 0.000 0.765 328 L CB -0.812 41.256 42.059 0.014 0.000 0.904 328 L HN 0.792 nan 8.230 nan 0.000 0.437 329 Y N -0.031 120.228 120.300 -0.068 0.000 2.193 329 Y HA -0.264 4.282 4.550 -0.007 0.000 0.285 329 Y C 2.208 178.062 175.900 -0.077 0.000 1.166 329 Y CA 1.840 59.882 58.100 -0.097 0.000 1.181 329 Y CB -0.020 38.381 38.460 -0.099 0.000 0.976 329 Y HN 0.127 nan 8.280 nan 0.000 0.520 330 R N -0.875 119.571 120.500 -0.091 0.000 2.279 330 R HA 0.111 4.446 4.340 -0.007 0.000 0.195 330 R C 2.413 178.709 176.300 -0.006 0.000 0.905 330 R CA 0.923 56.958 56.100 -0.109 0.000 1.044 330 R CB -0.907 29.424 30.300 0.053 0.000 1.056 330 R HN 0.444 nan 8.270 nan 0.000 0.535 331 S N 1.468 117.166 115.700 -0.003 0.000 2.474 331 S HA -0.110 4.355 4.470 -0.007 0.000 0.235 331 S C 1.002 175.575 174.600 -0.045 0.000 0.997 331 S CA 1.275 59.470 58.200 -0.008 0.000 0.949 331 S CB -0.133 63.066 63.200 -0.002 0.000 0.766 331 S HN 0.284 nan 8.310 nan 0.000 0.517 332 D N 0.471 120.828 120.400 -0.072 0.000 2.368 332 D HA 0.136 4.772 4.640 -0.007 0.000 0.218 332 D C -0.130 176.099 176.300 -0.118 0.000 1.112 332 D CA -0.469 53.475 54.000 -0.095 0.000 0.834 332 D CB -1.034 39.701 40.800 -0.108 0.000 0.953 332 D HN 0.492 nan 8.370 nan 0.000 0.505 333 N N 0.633 119.260 118.700 -0.121 0.000 2.493 333 N HA 0.075 4.811 4.740 -0.007 0.000 0.275 333 N C -0.437 175.001 175.510 -0.121 0.000 1.186 333 N CA -0.672 52.243 53.050 -0.225 0.000 0.978 333 N CB 0.354 38.649 38.487 -0.320 0.000 1.184 333 N HN 0.088 nan 8.380 nan 0.000 0.487 334 H N -1.326 117.753 119.070 0.015 0.000 2.527 334 H HA -0.185 4.367 4.556 -0.007 0.000 0.321 334 H C -0.094 175.254 175.328 0.032 0.000 1.092 334 H CA 0.222 56.271 56.048 0.002 0.000 1.118 334 H CB -1.909 27.865 29.762 0.020 0.000 1.536 334 H HN 0.633 nan 8.280 nan 0.000 0.407 335 A N 0.209 123.064 122.820 0.059 0.000 2.483 335 A HA 0.131 4.446 4.320 -0.007 0.000 0.238 335 A C 0.369 178.035 177.584 0.138 0.000 1.070 335 A CA -0.130 51.904 52.037 -0.004 0.000 0.770 335 A CB 0.250 19.223 19.000 -0.044 0.000 1.008 335 A HN 0.415 nan 8.150 nan 0.000 0.497 336 W N 3.178 124.412 121.300 -0.110 0.000 1.864 336 W HA 0.410 5.066 4.660 -0.006 0.000 0.425 336 W C -0.471 175.915 176.519 -0.222 0.000 0.791 336 W CA -0.624 56.624 57.345 -0.163 0.000 1.650 336 W CB -1.085 28.352 29.460 -0.039 0.000 1.791 336 W HN 0.335 nan 8.180 nan 0.000 0.266 337 L N 2.368 123.515 121.223 -0.127 0.000 2.357 337 L HA 0.586 4.922 4.340 -0.007 0.000 0.273 337 L C -0.556 176.082 176.870 -0.387 0.000 1.080 337 L CA -0.705 54.077 54.840 -0.097 0.000 0.803 337 L CB 0.686 42.761 42.059 0.026 0.000 1.174 337 L HN -0.117 nan 8.230 nan 0.000 0.443 338 F N -0.206 119.849 119.950 0.176 0.000 2.585 338 F HA 0.443 4.965 4.527 -0.008 0.000 0.319 338 F C 0.678 176.637 175.800 0.264 0.000 1.165 338 F CA -0.801 57.320 58.000 0.202 0.000 0.949 338 F CB 1.528 40.631 39.000 0.172 0.000 1.218 338 F HN 0.413 nan 8.300 nan 0.000 0.453 339 G N 2.509 111.554 108.800 0.408 0.000 2.398 339 G HA2 0.228 4.183 3.960 -0.007 0.000 0.246 339 G HA3 0.228 4.183 3.960 -0.007 0.000 0.246 339 G C -0.892 174.343 174.900 0.558 0.000 1.289 339 G CA -0.199 45.129 45.100 0.380 0.000 0.869 339 G HN 0.759 nan 8.290 nan 0.000 0.543 340 W N 1.553 122.994 121.300 0.234 0.000 3.624 340 W HA 0.463 5.119 4.660 -0.008 0.000 0.359 340 W C -0.375 176.241 176.519 0.162 0.000 1.122 340 W CA -0.880 56.604 57.345 0.231 0.000 1.009 340 W CB 1.087 30.752 29.460 0.340 0.000 1.586 340 W HN 0.339 nan 8.180 nan 0.000 0.610 341 K N 1.899 122.060 120.400 -0.399 0.000 2.355 341 K HA 0.040 4.356 4.320 -0.007 0.000 0.270 341 K C -0.166 176.393 176.600 -0.067 0.000 1.003 341 K CA 0.408 56.494 56.287 -0.336 0.000 0.957 341 K CB 0.269 32.451 32.500 -0.531 0.000 0.939 341 K HN 0.287 nan 8.250 nan 0.000 0.482 342 K N 0.790 121.157 120.400 -0.055 0.000 3.148 342 K HA -0.259 4.057 4.320 -0.007 0.000 0.267 342 K C 0.523 177.164 176.600 0.069 0.000 0.996 342 K CA 0.414 56.706 56.287 0.008 0.000 0.737 342 K CB -1.952 30.552 32.500 0.007 0.000 1.308 342 K HN 1.160 nan 8.250 nan 0.000 0.470 343 G N -0.484 108.363 108.800 0.078 0.000 2.162 343 G HA2 -0.390 3.566 3.960 -0.007 0.000 0.260 343 G HA3 -0.390 3.566 3.960 -0.007 0.000 0.260 343 G C 0.139 175.101 174.900 0.103 0.000 0.976 343 G CA 0.562 45.721 45.100 0.098 0.000 0.655 343 G HN 0.929 nan 8.290 nan 0.000 0.533 344 S N -1.180 114.600 115.700 0.132 0.000 2.617 344 S HA 0.741 5.207 4.470 -0.007 0.000 0.269 344 S C -0.096 174.619 174.600 0.192 0.000 1.292 344 S CA -0.207 58.068 58.200 0.125 0.000 1.010 344 S CB 2.708 66.010 63.200 0.170 0.000 0.944 344 S HN 1.052 nan 8.310 nan 0.000 0.536 345 V N 2.581 122.570 119.914 0.125 0.000 2.577 345 V HA 0.469 4.585 4.120 -0.007 0.000 0.303 345 V C -0.921 175.333 176.094 0.267 0.000 1.042 345 V CA -0.725 61.661 62.300 0.143 0.000 0.872 345 V CB 1.326 33.014 31.823 -0.225 0.000 0.998 345 V HN 0.895 nan 8.190 nan 0.000 0.423 346 F N 4.361 124.369 119.950 0.097 0.000 2.394 346 F HA 0.533 5.055 4.527 -0.008 0.000 0.340 346 F C 0.158 175.945 175.800 -0.022 0.000 1.105 346 F CA -0.081 57.763 58.000 -0.260 0.000 1.124 346 F CB 1.364 40.031 39.000 -0.556 0.000 1.145 346 F HN 0.509 nan 8.300 nan 0.000 0.505 347 Q N 5.721 124.983 119.800 -0.898 0.000 2.381 347 Q HA 0.450 4.785 4.340 -0.007 0.000 0.263 347 Q C -0.650 174.810 176.000 -0.899 0.000 1.030 347 Q CA -0.317 55.194 55.803 -0.487 0.000 0.772 347 Q CB 1.660 30.330 28.738 -0.113 0.000 1.232 347 Q HN 0.945 nan 8.270 nan 0.000 0.476 348 A N 2.830 125.383 122.820 -0.446 0.000 2.208 348 A HA 0.499 4.814 4.320 -0.007 0.000 0.209 348 A C 0.790 178.314 177.584 -0.101 0.000 1.161 348 A CA 0.998 52.980 52.037 -0.091 0.000 0.782 348 A CB 0.138 19.477 19.000 0.564 0.000 0.816 348 A HN 0.895 nan 8.150 nan 0.000 0.477 349 G N -1.721 106.811 108.800 -0.447 0.000 2.345 349 G HA2 0.266 4.222 3.960 -0.007 0.000 0.285 349 G HA3 0.266 4.222 3.960 -0.007 0.000 0.285 349 G C -2.678 171.422 174.900 -1.333 0.000 1.297 349 G CA 0.094 44.525 45.100 -1.114 0.000 0.875 349 G HN -0.179 nan 8.290 nan 0.000 0.506 350 P HA 0.056 nan 4.420 nan 0.000 0.226 350 P C 1.244 178.095 177.300 -0.749 0.000 1.153 350 P CA 1.218 63.447 63.100 -1.451 0.000 0.777 350 P CB -0.204 31.105 31.700 -0.652 0.000 0.794 351 S N -0.937 114.451 115.700 -0.520 0.000 2.566 351 S HA 0.036 4.502 4.470 -0.007 0.000 0.280 351 S C 1.374 175.795 174.600 -0.298 0.000 1.343 351 S CA 0.025 58.042 58.200 -0.305 0.000 1.036 351 S CB -0.176 62.893 63.200 -0.217 0.000 0.866 351 S HN 0.000 nan 8.310 nan 0.000 0.526 352 T N 1.928 116.367 114.554 -0.192 0.000 2.720 352 T HA -0.022 4.324 4.350 -0.007 0.000 0.268 352 T C 1.034 175.646 174.700 -0.147 0.000 1.037 352 T CA 1.468 63.477 62.100 -0.151 0.000 1.144 352 T CB -0.675 68.139 68.868 -0.090 0.000 0.864 352 T HN 0.991 nan 8.240 nan 0.000 0.444 353 A N 1.966 124.704 122.820 -0.138 0.000 2.451 353 A HA 0.515 4.831 4.320 -0.007 0.000 0.266 353 A C 0.195 177.667 177.584 -0.187 0.000 1.119 353 A CA -0.037 51.925 52.037 -0.125 0.000 0.786 353 A CB -0.225 18.716 19.000 -0.098 0.000 1.061 353 A HN 0.416 nan 8.150 nan 0.000 0.503 354 M N 2.950 122.435 119.600 -0.192 0.000 2.409 354 M HA 0.373 4.849 4.480 -0.007 0.000 0.329 354 M C -0.223 175.867 176.300 -0.351 0.000 1.180 354 M CA -0.271 54.827 55.300 -0.337 0.000 1.053 354 M CB 1.336 33.783 32.600 -0.256 0.000 1.586 354 M HN 0.732 nan 8.290 nan 0.000 0.461 355 N N 0.810 119.179 118.700 -0.552 0.000 2.329 355 N HA 0.392 5.128 4.740 -0.007 0.000 0.282 355 N C -2.120 173.031 175.510 -0.600 0.000 1.198 355 N CA -0.522 52.258 53.050 -0.450 0.000 0.790 355 N CB 1.943 40.185 38.487 -0.407 0.000 1.579 355 N HN 0.602 nan 8.380 nan 0.000 0.475 356 W N 1.084 122.217 121.300 -0.278 0.000 2.391 356 W HA 0.415 5.071 4.660 -0.007 0.000 0.311 356 W C -0.487 175.671 176.519 -0.601 0.000 1.087 356 W CA -0.448 56.728 57.345 -0.282 0.000 1.209 356 W CB 0.702 30.036 29.460 -0.210 0.000 1.273 356 W HN 0.374 nan 8.180 nan 0.000 0.482 357 Y N 2.521 122.740 120.300 -0.135 0.000 2.360 357 Y HA 0.403 4.948 4.550 -0.007 0.000 0.337 357 Y C -0.504 175.151 175.900 -0.409 0.000 1.039 357 Y CA -0.909 57.072 58.100 -0.198 0.000 1.109 357 Y CB 1.097 39.377 38.460 -0.300 0.000 1.201 357 Y HN 0.249 nan 8.280 nan 0.000 0.458 358 Y N -0.215 120.191 120.300 0.177 0.000 2.468 358 Y HA 0.332 4.878 4.550 -0.007 0.000 0.342 358 Y C 0.857 176.828 175.900 0.119 0.000 1.021 358 Y CA -0.990 57.181 58.100 0.118 0.000 1.079 358 Y CB 2.113 40.634 38.460 0.102 0.000 1.226 358 Y HN 0.603 nan 8.280 nan 0.000 0.460 359 T N -3.209 111.490 114.554 0.241 0.000 3.129 359 T HA 0.183 4.529 4.350 -0.007 0.000 0.267 359 T C 0.173 174.989 174.700 0.192 0.000 1.018 359 T CA -0.232 61.998 62.100 0.218 0.000 0.903 359 T CB -0.470 68.502 68.868 0.174 0.000 1.067 359 T HN 0.472 nan 8.240 nan 0.000 0.549 360 S N 0.411 116.220 115.700 0.181 0.000 2.617 360 S HA 0.675 5.140 4.470 -0.007 0.000 0.269 360 S C 1.266 175.937 174.600 0.119 0.000 1.292 360 S CA -0.093 58.181 58.200 0.123 0.000 1.010 360 S CB 0.572 63.827 63.200 0.091 0.000 0.944 360 S HN 1.157 nan 8.310 nan 0.000 0.536 361 G N 1.757 110.612 108.800 0.091 0.000 2.614 361 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.303 361 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.303 361 G C 0.581 175.547 174.900 0.111 0.000 1.270 361 G CA 0.245 45.395 45.100 0.083 0.000 0.988 361 G HN 1.371 nan 8.290 nan 0.000 0.551 362 S N 2.010 117.776 115.700 0.109 0.000 2.679 362 S HA 0.490 4.956 4.470 -0.007 0.000 0.233 362 S C 1.002 175.704 174.600 0.170 0.000 0.951 362 S CA 1.427 59.704 58.200 0.129 0.000 0.973 362 S CB -0.598 62.664 63.200 0.105 0.000 0.778 362 S HN 2.369 nan 8.310 nan 0.000 0.477 363 G N 1.195 110.111 108.800 0.194 0.000 2.746 363 G HA2 0.031 3.986 3.960 -0.007 0.000 0.685 363 G HA3 0.031 3.986 3.960 -0.007 0.000 0.685 363 G C -1.307 173.742 174.900 0.248 0.000 1.350 363 G CA -0.569 44.691 45.100 0.266 0.000 0.837 363 G HN 0.344 nan 8.290 nan 0.000 0.564 364 D N -2.084 118.518 120.400 0.337 0.000 2.622 364 D HA 0.695 5.330 4.640 -0.007 0.000 0.255 364 D C -1.178 175.348 176.300 0.377 0.000 1.246 364 D CA 0.553 54.740 54.000 0.312 0.000 0.795 364 D CB 2.152 43.072 40.800 0.200 0.000 1.369 364 D HN 1.318 nan 8.370 nan 0.000 0.425 365 V N 1.220 121.270 119.914 0.227 0.000 2.851 365 V HA 0.670 4.786 4.120 -0.007 0.000 0.307 365 V C -1.772 174.371 176.094 0.081 0.000 1.129 365 V CA -0.468 61.805 62.300 -0.046 0.000 0.932 365 V CB 1.884 33.566 31.823 -0.236 0.000 1.024 365 V HN 0.503 nan 8.190 nan 0.000 0.426 366 K N 3.290 123.754 120.400 0.106 0.000 2.422 366 K HA 0.493 4.809 4.320 -0.007 0.000 0.251 366 K C -0.600 176.081 176.600 0.134 0.000 0.933 366 K CA -0.398 56.004 56.287 0.190 0.000 0.798 366 K CB 2.138 34.897 32.500 0.430 0.000 1.238 366 K HN 0.811 nan 8.250 nan 0.000 0.428 367 S N 1.486 117.246 115.700 0.099 0.000 2.549 367 S HA 0.234 4.700 4.470 -0.007 0.000 0.283 367 S C 0.461 175.161 174.600 0.166 0.000 1.320 367 S CA 0.196 58.436 58.200 0.067 0.000 1.058 367 S CB 0.538 63.767 63.200 0.048 0.000 0.882 367 S HN 0.597 nan 8.310 nan 0.000 0.498 368 A N 4.018 126.899 122.820 0.103 0.000 2.564 368 A HA 0.650 4.966 4.320 -0.007 0.000 0.279 368 A C 1.102 178.757 177.584 0.118 0.000 1.232 368 A CA 0.293 52.447 52.037 0.195 0.000 0.950 368 A CB -0.977 18.051 19.000 0.047 0.000 1.138 368 A HN 1.958 nan 8.150 nan 0.000 0.526 369 G N 0.108 108.947 108.800 0.066 0.000 2.632 369 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.224 369 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.224 369 G C -0.448 174.452 174.900 0.001 0.000 1.341 369 G CA -0.207 44.918 45.100 0.041 0.000 0.880 369 G HN 0.524 nan 8.290 nan 0.000 0.566 370 K N -0.057 120.343 120.400 -0.000 0.000 2.207 370 K HA 0.522 4.838 4.320 -0.007 0.000 0.255 370 K C 0.464 177.042 176.600 -0.037 0.000 0.941 370 K CA -0.811 55.459 56.287 -0.029 0.000 0.825 370 K CB 1.937 34.424 32.500 -0.021 0.000 1.119 370 K HN 0.618 nan 8.250 nan 0.000 0.430 371 R N 3.212 123.660 120.500 -0.087 0.000 2.370 371 R HA 0.003 4.339 4.340 -0.007 0.000 0.309 371 R C -0.511 175.698 176.300 -0.153 0.000 1.059 371 R CA 0.501 56.511 56.100 -0.152 0.000 0.981 371 R CB 0.341 30.508 30.300 -0.223 0.000 0.972 371 R HN 0.757 nan 8.270 nan 0.000 0.437 372 Q N 1.683 121.438 119.800 -0.074 0.000 2.782 372 Q HA 0.503 4.839 4.340 -0.007 0.000 0.308 372 Q C -1.679 174.462 176.000 0.235 0.000 0.883 372 Q CA -1.062 54.788 55.803 0.078 0.000 0.755 372 Q CB 1.692 30.465 28.738 0.059 0.000 1.454 372 Q HN 0.646 nan 8.270 nan 0.000 0.452 373 S N -0.670 115.180 115.700 0.250 0.000 2.724 373 S HA 0.321 4.787 4.470 -0.007 0.000 0.278 373 S C -0.144 174.522 174.600 0.111 0.000 1.190 373 S CA -0.068 58.274 58.200 0.237 0.000 0.860 373 S CB 0.323 63.749 63.200 0.377 0.000 1.206 373 S HN 0.860 nan 8.310 nan 0.000 0.507 374 N N 0.714 119.452 118.700 0.063 0.000 2.520 374 N HA -0.063 4.672 4.740 -0.007 0.000 0.185 374 N C 1.010 176.493 175.510 -0.045 0.000 1.068 374 N CA 0.664 53.719 53.050 0.008 0.000 0.911 374 N CB -0.628 37.859 38.487 0.000 0.000 0.961 374 N HN 0.611 nan 8.380 nan 0.000 0.446 375 R N -0.485 119.962 120.500 -0.087 0.000 2.317 375 R HA 0.328 4.664 4.340 -0.007 0.000 0.208 375 R C 0.437 176.699 176.300 -0.063 0.000 0.914 375 R CA 0.418 56.421 56.100 -0.163 0.000 1.060 375 R CB 0.152 30.204 30.300 -0.414 0.000 1.015 375 R HN 0.340 nan 8.270 nan 0.000 0.498 376 G N 0.027 108.832 108.800 0.009 0.000 2.354 376 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.582 376 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.582 376 G C -1.007 173.938 174.900 0.074 0.000 1.316 376 G CA -1.068 44.049 45.100 0.028 0.000 0.995 376 G HN -0.070 nan 8.290 nan 0.000 0.573 377 V N 0.887 120.831 119.914 0.051 0.000 2.686 377 V HA 0.555 4.671 4.120 -0.007 0.000 0.295 377 V C 1.309 177.440 176.094 0.061 0.000 1.055 377 V CA 0.410 62.737 62.300 0.045 0.000 1.050 377 V CB 1.110 32.943 31.823 0.017 0.000 0.984 377 V HN 1.851 nan 8.190 nan 0.000 0.482 378 A N 7.464 130.310 122.820 0.043 0.000 2.354 378 A HA 0.733 5.049 4.320 -0.007 0.000 0.269 378 A C -2.344 175.252 177.584 0.019 0.000 1.109 378 A CA -1.414 50.667 52.037 0.073 0.000 0.800 378 A CB 0.234 19.222 19.000 -0.019 0.000 1.045 378 A HN 0.685 nan 8.150 nan 0.000 0.489 379 P HA 0.204 nan 4.420 nan 0.000 0.276 379 P C -0.769 176.519 177.300 -0.020 0.000 1.261 379 P CA -0.566 62.537 63.100 0.006 0.000 0.800 379 P CB 0.380 32.091 31.700 0.018 0.000 1.066 380 D N -0.015 120.355 120.400 -0.049 0.000 2.506 380 D HA 0.197 4.833 4.640 -0.007 0.000 0.234 380 D C 0.182 176.451 176.300 -0.052 0.000 1.143 380 D CA 0.847 54.794 54.000 -0.089 0.000 0.871 380 D CB 0.064 40.819 40.800 -0.075 0.000 1.190 380 D HN 0.315 nan 8.370 nan 0.000 0.459 381 A N 2.694 125.466 122.820 -0.080 0.000 3.355 381 A HA 0.216 4.531 4.320 -0.007 0.000 0.290 381 A C 0.044 177.681 177.584 0.088 0.000 0.973 381 A CA -0.677 51.388 52.037 0.048 0.000 0.933 381 A CB 0.046 19.170 19.000 0.207 0.000 1.138 381 A HN 0.415 nan 8.150 nan 0.000 0.490 382 M N 0.600 120.196 119.600 -0.006 0.000 2.290 382 M HA 0.191 4.667 4.480 -0.007 0.000 0.356 382 M C 0.792 177.078 176.300 -0.023 0.000 1.448 382 M CA 1.083 56.381 55.300 -0.003 0.000 0.993 382 M CB -1.043 31.553 32.600 -0.007 0.000 1.934 382 M HN 0.927 nan 8.290 nan 0.000 0.461 383 C N 3.108 122.430 119.300 0.035 0.000 4.497 383 C HA -0.127 4.329 4.460 -0.007 0.000 0.268 383 C C 1.108 176.065 174.990 -0.055 0.000 1.343 383 C CA 0.357 59.347 59.018 -0.047 0.000 1.742 383 C CB -2.817 24.839 27.740 -0.140 0.000 1.450 383 C HN 1.219 nan 8.230 nan 0.000 0.733 384 G N 0.323 109.203 108.800 0.133 0.000 2.667 384 G HA2 0.443 4.399 3.960 -0.007 0.000 0.250 384 G HA3 0.443 4.399 3.960 -0.007 0.000 0.250 384 G C -0.286 174.305 174.900 -0.514 0.000 1.212 384 G CA -0.069 45.040 45.100 0.014 0.000 0.874 384 G HN 0.702 nan 8.290 nan 0.000 0.561 385 N N -1.007 117.079 118.700 -1.024 0.000 2.404 385 N HA 0.618 5.354 4.740 -0.007 0.000 0.297 385 N C -0.725 173.873 175.510 -1.519 0.000 1.163 385 N CA -0.595 51.719 53.050 -1.227 0.000 0.864 385 N CB 2.037 39.837 38.487 -1.145 0.000 1.247 385 N HN 0.677 nan 8.380 nan 0.000 0.510 386 A N 1.090 123.308 122.820 -1.004 0.000 2.408 386 A HA 0.555 4.871 4.320 -0.007 0.000 0.295 386 A C -1.297 176.288 177.584 0.001 0.000 1.040 386 A CA -0.467 51.232 52.037 -0.564 0.000 0.707 386 A CB 1.034 19.744 19.000 -0.482 0.000 1.235 386 A HN 0.347 nan 8.150 nan 0.000 0.418 387 V N 3.212 123.223 119.914 0.162 0.000 2.531 387 V HA 0.449 4.565 4.120 -0.007 0.000 0.301 387 V C 0.029 176.270 176.094 0.246 0.000 1.034 387 V CA -0.328 62.148 62.300 0.294 0.000 0.865 387 V CB 1.809 33.827 31.823 0.325 0.000 0.995 387 V HN 0.980 nan 8.190 nan 0.000 0.424 388 M N 5.914 125.644 119.600 0.217 0.000 2.319 388 M HA 0.262 4.737 4.480 -0.007 0.000 0.343 388 M C 0.408 176.749 176.300 0.068 0.000 1.364 388 M CA -0.368 54.901 55.300 -0.051 0.000 1.292 388 M CB 0.059 32.611 32.600 -0.079 0.000 1.432 388 M HN 0.857 nan 8.290 nan 0.000 0.448 389 Y N 1.051 121.386 120.300 0.059 0.000 2.500 389 Y HA 0.374 4.919 4.550 -0.008 0.000 0.270 389 Y C -0.112 175.840 175.900 0.086 0.000 1.134 389 Y CA -0.410 57.745 58.100 0.091 0.000 1.293 389 Y CB 0.230 38.750 38.460 0.101 0.000 1.063 389 Y HN 0.520 nan 8.280 nan 0.000 0.534 390 D N 0.864 121.049 120.400 -0.359 0.000 2.330 390 D HA 0.355 4.991 4.640 -0.007 0.000 0.249 390 D C 0.614 176.863 176.300 -0.085 0.000 1.306 390 D CA -0.041 53.878 54.000 -0.136 0.000 0.956 390 D CB 1.340 42.067 40.800 -0.120 0.000 1.261 390 D HN 0.212 nan 8.370 nan 0.000 0.544 391 A N 2.404 125.268 122.820 0.072 0.000 2.015 391 A HA -0.034 4.282 4.320 -0.007 0.000 0.219 391 A C 2.026 179.752 177.584 0.237 0.000 1.163 391 A CA 1.115 53.273 52.037 0.202 0.000 0.646 391 A CB -0.074 19.121 19.000 0.325 0.000 0.806 391 A HN 0.432 nan 8.150 nan 0.000 0.448 392 V N 0.126 120.117 119.914 0.129 0.000 2.307 392 V HA -0.153 3.962 4.120 -0.007 0.000 0.245 392 V C 1.973 178.136 176.094 0.115 0.000 1.045 392 V CA 1.911 64.270 62.300 0.099 0.000 1.024 392 V CB -0.392 31.461 31.823 0.050 0.000 0.651 392 V HN 0.359 nan 8.190 nan 0.000 0.449 393 K N 0.121 120.559 120.400 0.063 0.000 2.417 393 K HA 0.253 4.569 4.320 -0.007 0.000 0.196 393 K C 1.302 177.909 176.600 0.012 0.000 1.023 393 K CA 0.597 56.908 56.287 0.039 0.000 1.122 393 K CB -0.239 32.260 32.500 -0.003 0.000 0.850 393 K HN 0.537 nan 8.250 nan 0.000 0.521 394 G N 2.559 111.379 108.800 0.032 0.000 2.295 394 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.287 394 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.287 394 G C -0.370 174.303 174.900 -0.379 0.000 1.055 394 G CA 0.122 45.105 45.100 -0.194 0.000 0.922 394 G HN 0.102 nan 8.290 nan 0.000 0.503 395 K N 0.026 120.182 120.400 -0.407 0.000 2.234 395 K HA 0.606 4.922 4.320 -0.007 0.000 0.277 395 K C 0.345 176.561 176.600 -0.639 0.000 1.038 395 K CA -0.402 55.555 56.287 -0.549 0.000 0.888 395 K CB 1.560 33.544 32.500 -0.860 0.000 1.091 395 K HN 0.358 nan 8.250 nan 0.000 0.467 396 I N 3.634 123.965 120.570 -0.399 0.000 2.466 396 I HA 0.229 4.395 4.170 -0.007 0.000 0.289 396 I C -0.716 175.426 176.117 0.041 0.000 1.026 396 I CA -1.195 59.947 61.300 -0.263 0.000 1.078 396 I CB 1.789 39.513 38.000 -0.459 0.000 1.249 396 I HN 0.261 nan 8.210 nan 0.000 0.429 397 L N 6.811 128.179 121.223 0.242 0.000 2.295 397 L HA 0.648 4.983 4.340 -0.007 0.000 0.285 397 L C 0.113 177.082 176.870 0.165 0.000 1.035 397 L CA 0.327 55.304 54.840 0.229 0.000 0.806 397 L CB 1.566 43.758 42.059 0.222 0.000 1.214 397 L HN 0.734 nan 8.230 nan 0.000 0.426 398 T N 1.916 116.529 114.554 0.098 0.000 2.863 398 T HA 0.856 5.201 4.350 -0.007 0.000 0.285 398 T C -0.714 173.964 174.700 -0.036 0.000 1.009 398 T CA -0.520 61.456 62.100 -0.208 0.000 0.989 398 T CB 1.237 70.046 68.868 -0.099 0.000 1.004 398 T HN 0.549 nan 8.240 nan 0.000 0.455 399 F N -1.112 118.752 119.950 -0.145 0.000 2.725 399 F HA 0.760 5.283 4.527 -0.008 0.000 0.309 399 F C 0.294 176.117 175.800 0.039 0.000 1.132 399 F CA -0.353 57.610 58.000 -0.061 0.000 0.957 399 F CB 0.642 39.590 39.000 -0.088 0.000 1.286 399 F HN 1.228 nan 8.300 nan 0.000 0.440 400 G N 0.299 109.179 108.800 0.134 0.000 2.698 400 G HA2 0.481 4.437 3.960 -0.007 0.000 0.233 400 G HA3 0.481 4.437 3.960 -0.007 0.000 0.233 400 G C 0.269 175.240 174.900 0.119 0.000 1.352 400 G CA 0.418 45.539 45.100 0.034 0.000 0.879 400 G HN 3.236 nan 8.290 nan 0.000 0.567 401 G N -2.486 106.378 108.800 0.106 0.000 2.710 401 G HA2 0.493 4.449 3.960 -0.007 0.000 0.668 401 G HA3 0.493 4.449 3.960 -0.007 0.000 0.668 401 G C 0.073 174.950 174.900 -0.039 0.000 1.320 401 G CA 0.825 45.950 45.100 0.040 0.000 0.860 401 G HN 3.011 nan 8.290 nan 0.000 0.538 402 S N -0.805 114.852 115.700 -0.071 0.000 2.588 402 S HA 0.836 5.302 4.470 -0.007 0.000 0.275 402 S C -1.768 172.808 174.600 -0.041 0.000 1.130 402 S CA -0.441 57.716 58.200 -0.071 0.000 0.855 402 S CB 2.894 66.017 63.200 -0.129 0.000 1.116 402 S HN 0.584 nan 8.310 nan 0.000 0.472 403 P HA 0.035 nan 4.420 nan 0.000 0.218 403 P C -0.320 176.983 177.300 0.004 0.000 1.148 403 P CA 1.383 64.476 63.100 -0.012 0.000 0.822 403 P CB -0.150 31.546 31.700 -0.007 0.000 0.784 404 D N -2.834 117.573 120.400 0.013 0.000 2.419 404 D HA 0.096 4.732 4.640 -0.007 0.000 0.234 404 D C 0.596 176.954 176.300 0.096 0.000 1.014 404 D CA -0.756 53.283 54.000 0.066 0.000 0.919 404 D CB 1.202 42.044 40.800 0.070 0.000 1.366 404 D HN -0.131 nan 8.370 nan 0.000 0.490 405 Y N 0.931 121.264 120.300 0.055 0.000 2.165 405 Y HA -0.207 4.338 4.550 -0.007 0.000 0.286 405 Y C 1.082 177.041 175.900 0.099 0.000 1.155 405 Y CA 1.728 59.895 58.100 0.112 0.000 1.164 405 Y CB 0.435 38.990 38.460 0.158 0.000 0.978 405 Y HN 0.400 nan 8.280 nan 0.000 0.513 406 Q N -1.981 117.993 119.800 0.291 0.000 2.544 406 Q HA 0.290 4.626 4.340 -0.007 0.000 0.291 406 Q C -0.950 175.105 176.000 0.092 0.000 1.068 406 Q CA -0.423 55.490 55.803 0.183 0.000 0.785 406 Q CB 2.065 30.919 28.738 0.194 0.000 1.481 406 Q HN 0.129 nan 8.270 nan 0.000 0.430 407 D N -0.463 119.970 120.400 0.055 0.000 2.870 407 D HA -0.138 4.498 4.640 -0.007 0.000 0.228 407 D C -1.059 175.249 176.300 0.013 0.000 1.147 407 D CA 1.593 55.613 54.000 0.033 0.000 0.757 407 D CB -1.228 39.598 40.800 0.044 0.000 1.091 407 D HN 0.479 nan 8.370 nan 0.000 0.429 408 S N -0.589 115.105 115.700 -0.010 0.000 2.549 408 S HA 0.389 4.855 4.470 -0.007 0.000 0.280 408 S C -1.112 173.453 174.600 -0.058 0.000 1.109 408 S CA -0.779 57.406 58.200 -0.026 0.000 0.905 408 S CB 1.693 64.879 63.200 -0.024 0.000 1.081 408 S HN -0.037 nan 8.310 nan 0.000 0.477 409 D N 2.646 123.016 120.400 -0.049 0.000 2.350 409 D HA 0.498 5.134 4.640 -0.007 0.000 0.249 409 D C 0.421 176.676 176.300 -0.076 0.000 1.119 409 D CA 0.128 54.092 54.000 -0.060 0.000 0.886 409 D CB 1.438 42.213 40.800 -0.041 0.000 1.195 409 D HN 0.660 nan 8.370 nan 0.000 0.437 410 A N 1.954 124.713 122.820 -0.102 0.000 2.346 410 A HA 0.460 4.776 4.320 -0.007 0.000 0.252 410 A C 0.575 178.118 177.584 -0.070 0.000 1.089 410 A CA -0.216 51.755 52.037 -0.111 0.000 0.797 410 A CB 0.648 19.556 19.000 -0.154 0.000 1.047 410 A HN 0.466 nan 8.150 nan 0.000 0.494 411 T N -1.877 112.645 114.554 -0.053 0.000 2.940 411 T HA 0.491 4.837 4.350 -0.007 0.000 0.288 411 T C 1.024 175.693 174.700 -0.052 0.000 1.045 411 T CA 0.279 62.365 62.100 -0.025 0.000 1.018 411 T CB 1.153 70.037 68.868 0.026 0.000 1.151 411 T HN 1.023 nan 8.240 nan 0.000 0.529 412 T N -0.118 114.410 114.554 -0.044 0.000 3.086 412 T HA 0.264 4.609 4.350 -0.007 0.000 0.250 412 T C 0.551 175.203 174.700 -0.081 0.000 1.074 412 T CA -0.313 61.726 62.100 -0.102 0.000 0.988 412 T CB -0.822 67.968 68.868 -0.131 0.000 0.988 412 T HN 0.658 nan 8.240 nan 0.000 0.530 413 N N 1.866 120.586 118.700 0.033 0.000 2.356 413 N HA 0.400 5.135 4.740 -0.007 0.000 0.252 413 N C -0.483 174.913 175.510 -0.189 0.000 1.241 413 N CA 0.169 53.250 53.050 0.052 0.000 0.861 413 N CB 0.297 38.944 38.487 0.267 0.000 1.075 413 N HN 0.567 nan 8.380 nan 0.000 0.461 414 A N 2.011 124.393 122.820 -0.729 0.000 2.488 414 A HA 0.612 4.928 4.320 -0.007 0.000 0.298 414 A C -1.528 175.511 177.584 -0.908 0.000 1.044 414 A CA -0.623 51.098 52.037 -0.526 0.000 0.693 414 A CB 1.032 19.823 19.000 -0.349 0.000 1.272 414 A HN 0.797 nan 8.150 nan 0.000 0.402 415 H N 0.518 119.442 119.070 -0.243 0.000 2.928 415 H HA 0.648 5.199 4.556 -0.007 0.000 0.371 415 H C -0.880 174.414 175.328 -0.057 0.000 1.186 415 H CA -0.681 55.285 56.048 -0.137 0.000 1.134 415 H CB 1.584 31.354 29.762 0.013 0.000 1.824 415 H HN 0.488 nan 8.280 nan 0.000 0.554 416 I N 3.037 123.671 120.570 0.106 0.000 2.362 416 I HA 0.304 4.469 4.170 -0.007 0.000 0.289 416 I C -0.269 175.899 176.117 0.085 0.000 0.994 416 I CA -0.244 61.115 61.300 0.100 0.000 1.158 416 I CB 0.745 38.813 38.000 0.113 0.000 1.315 416 I HN 0.457 nan 8.210 nan 0.000 0.451 417 I N 5.303 125.884 120.570 0.019 0.000 2.441 417 I HA 0.344 4.510 4.170 -0.007 0.000 0.295 417 I C -0.017 176.001 176.117 -0.163 0.000 0.994 417 I CA -0.351 60.918 61.300 -0.053 0.000 1.144 417 I CB 2.131 40.092 38.000 -0.065 0.000 1.314 417 I HN 0.453 nan 8.210 nan 0.000 0.445 418 T N 6.858 121.322 114.554 -0.151 0.000 2.791 418 T HA 0.507 4.853 4.350 -0.007 0.000 0.288 418 T C -0.112 174.442 174.700 -0.243 0.000 0.999 418 T CA -0.488 61.502 62.100 -0.183 0.000 0.952 418 T CB 0.809 69.632 68.868 -0.074 0.000 0.938 418 T HN 0.261 nan 8.240 nan 0.000 0.444 419 L N 2.422 123.405 121.223 -0.399 0.000 2.375 419 L HA 0.696 5.031 4.340 -0.007 0.000 0.271 419 L C 1.144 177.990 176.870 -0.041 0.000 1.107 419 L CA -0.409 54.182 54.840 -0.414 0.000 0.806 419 L CB 1.028 42.481 42.059 -1.010 0.000 1.146 419 L HN 0.781 nan 8.230 nan 0.000 0.447 420 G N 0.909 109.786 108.800 0.128 0.000 3.341 420 G HA2 0.279 4.235 3.960 -0.007 0.000 0.177 420 G HA3 0.279 4.235 3.960 -0.007 0.000 0.177 420 G C -0.551 174.575 174.900 0.377 0.000 1.236 420 G CA -0.309 44.928 45.100 0.229 0.000 0.888 420 G HN 0.433 nan 8.290 nan 0.000 0.644 421 E N 1.559 121.852 120.200 0.155 0.000 2.354 421 E HA 0.304 4.649 4.350 -0.007 0.000 0.269 421 E C -2.114 174.326 176.600 -0.267 0.000 1.036 421 E CA -1.821 54.593 56.400 0.023 0.000 0.876 421 E CB 1.116 30.792 29.700 -0.040 0.000 1.009 421 E HN 0.041 nan 8.360 nan 0.000 0.416 422 P HA -0.019 nan 4.420 nan 0.000 0.266 422 P C 0.815 177.488 177.300 -1.046 0.000 1.193 422 P CA 0.891 63.170 63.100 -1.369 0.000 0.770 422 P CB 0.457 31.838 31.700 -0.533 0.000 0.836 423 G N 0.725 108.614 108.800 -1.519 0.000 2.268 423 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.240 423 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.240 423 G C 0.313 175.118 174.900 -0.158 0.000 1.010 423 G CA 0.406 45.240 45.100 -0.443 0.000 0.618 423 G HN 0.896 nan 8.290 nan 0.000 0.516 424 T N -0.745 113.732 114.554 -0.129 0.000 2.928 424 T HA 0.674 5.020 4.350 -0.007 0.000 0.284 424 T C 0.265 175.194 174.700 0.381 0.000 1.008 424 T CA 0.437 62.612 62.100 0.125 0.000 1.057 424 T CB 1.924 70.833 68.868 0.069 0.000 1.018 424 T HN 0.474 nan 8.240 nan 0.000 0.493 425 S N 4.012 119.870 115.700 0.263 0.000 2.474 425 S HA 0.393 4.859 4.470 -0.007 0.000 0.276 425 S C -1.948 172.755 174.600 0.172 0.000 1.227 425 S CA -0.824 57.522 58.200 0.245 0.000 1.050 425 S CB 0.051 63.346 63.200 0.158 0.000 0.939 425 S HN 0.684 nan 8.310 nan 0.000 0.490 426 P HA 0.227 nan 4.420 nan 0.000 0.276 426 P C -0.551 176.767 177.300 0.030 0.000 1.244 426 P CA -0.688 62.428 63.100 0.026 0.000 0.801 426 P CB 0.427 32.038 31.700 -0.148 0.000 1.006 427 N N 0.377 119.085 118.700 0.013 0.000 2.514 427 N HA 0.334 5.070 4.740 -0.007 0.000 0.277 427 N C -0.813 174.719 175.510 0.036 0.000 1.126 427 N CA -0.136 52.934 53.050 0.034 0.000 0.978 427 N CB 0.373 38.879 38.487 0.031 0.000 1.106 427 N HN 0.449 nan 8.380 nan 0.000 0.461 428 T N 0.213 114.809 114.554 0.071 0.000 2.886 428 T HA 0.642 4.988 4.350 -0.007 0.000 0.292 428 T C -0.237 174.558 174.700 0.157 0.000 1.012 428 T CA -0.800 61.365 62.100 0.108 0.000 0.982 428 T CB 0.694 69.624 68.868 0.103 0.000 1.018 428 T HN 0.386 nan 8.240 nan 0.000 0.451 429 V N 0.124 120.151 119.914 0.188 0.000 3.158 429 V HA 0.839 4.954 4.120 -0.007 0.000 0.311 429 V C -0.658 175.581 176.094 0.241 0.000 1.181 429 V CA -1.511 60.912 62.300 0.205 0.000 1.054 429 V CB 1.531 33.439 31.823 0.143 0.000 1.085 429 V HN 0.863 nan 8.190 nan 0.000 0.446 430 F N 1.540 121.504 119.950 0.023 0.000 2.389 430 F HA 0.714 5.237 4.527 -0.006 0.000 0.337 430 F C 0.777 176.544 175.800 -0.055 0.000 1.112 430 F CA 0.218 58.139 58.000 -0.131 0.000 1.192 430 F CB 1.099 40.020 39.000 -0.133 0.000 1.185 430 F HN 0.899 nan 8.300 nan 0.000 0.552 431 A N 4.653 127.223 122.820 -0.417 0.000 2.279 431 A HA 0.503 4.819 4.320 -0.007 0.000 0.306 431 A C 0.645 178.277 177.584 0.081 0.000 1.300 431 A CA 0.460 52.392 52.037 -0.176 0.000 0.925 431 A CB 0.284 19.055 19.000 -0.382 0.000 1.152 431 A HN 1.133 nan 8.150 nan 0.000 0.544 432 S N 2.080 117.908 115.700 0.214 0.000 4.110 432 S HA -0.356 4.110 4.470 -0.007 0.000 0.573 432 S C 1.122 175.887 174.600 0.275 0.000 1.936 432 S CA 2.144 60.490 58.200 0.243 0.000 4.227 432 S CB -1.046 62.358 63.200 0.340 0.000 0.327 432 S HN 1.398 nan 8.310 nan 0.000 0.532 433 N N 1.867 120.694 118.700 0.211 0.000 2.275 433 N HA 0.423 5.159 4.740 -0.007 0.000 0.236 433 N C 0.163 175.761 175.510 0.147 0.000 1.154 433 N CA 1.631 54.776 53.050 0.159 0.000 0.866 433 N CB 0.502 38.975 38.487 -0.024 0.000 1.093 433 N HN 1.291 nan 8.380 nan 0.000 0.515 434 G N 0.026 108.856 108.800 0.050 0.000 2.728 434 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.294 434 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.294 434 G C -0.646 173.786 174.900 -0.780 0.000 1.342 434 G CA -0.443 44.469 45.100 -0.312 0.000 0.866 434 G HN 0.216 nan 8.290 nan 0.000 0.534 435 L N -0.438 120.318 121.223 -0.778 0.000 2.464 435 L HA 0.310 4.646 4.340 -0.007 0.000 0.264 435 L C 1.628 178.151 176.870 -0.578 0.000 1.199 435 L CA -0.519 53.809 54.840 -0.854 0.000 0.818 435 L CB 0.365 42.129 42.059 -0.491 0.000 1.102 435 L HN 0.646 nan 8.230 nan 0.000 0.473 436 Y N 0.337 120.319 120.300 -0.531 0.000 2.263 436 Y HA -0.002 4.544 4.550 -0.007 0.000 0.292 436 Y C 0.405 175.839 175.900 -0.776 0.000 1.130 436 Y CA 1.164 58.893 58.100 -0.619 0.000 1.179 436 Y CB 0.177 38.238 38.460 -0.664 0.000 0.998 436 Y HN 0.223 nan 8.280 nan 0.000 0.532 437 F N -0.710 119.197 119.950 -0.071 0.000 2.529 437 F HA 0.597 5.120 4.527 -0.007 0.000 0.320 437 F C 0.169 175.862 175.800 -0.178 0.000 1.118 437 F CA -1.873 56.062 58.000 -0.109 0.000 0.915 437 F CB 0.833 39.772 39.000 -0.103 0.000 1.161 437 F HN -0.272 nan 8.300 nan 0.000 0.445 438 A N 4.713 127.533 122.820 0.001 0.000 2.511 438 A HA 0.684 4.999 4.320 -0.007 0.000 0.242 438 A C 0.012 177.530 177.584 -0.111 0.000 1.069 438 A CA -0.253 51.738 52.037 -0.077 0.000 0.763 438 A CB 0.125 19.088 19.000 -0.062 0.000 1.001 438 A HN 0.889 nan 8.150 nan 0.000 0.498 439 R N 0.497 120.868 120.500 -0.215 0.000 2.663 439 R HA 0.751 5.087 4.340 -0.007 0.000 0.267 439 R C -1.117 175.016 176.300 -0.278 0.000 1.038 439 R CA -0.655 55.278 56.100 -0.278 0.000 0.886 439 R CB 1.452 31.521 30.300 -0.386 0.000 1.249 439 R HN 0.541 nan 8.270 nan 0.000 0.463 440 T N 0.834 115.277 114.554 -0.185 0.000 2.903 440 T HA 0.554 4.900 4.350 -0.007 0.000 0.299 440 T C -0.682 173.913 174.700 -0.176 0.000 1.093 440 T CA -0.237 61.733 62.100 -0.217 0.000 1.002 440 T CB 0.540 69.066 68.868 -0.569 0.000 1.127 440 T HN 0.566 nan 8.240 nan 0.000 0.488 441 F N 1.460 121.427 119.950 0.029 0.000 2.794 441 F HA -0.181 4.342 4.527 -0.008 0.000 0.335 441 F C 0.856 176.601 175.800 -0.090 0.000 0.653 441 F CA 0.815 58.763 58.000 -0.087 0.000 1.266 441 F CB -2.891 36.078 39.000 -0.052 0.000 1.666 441 F HN 0.824 nan 8.300 nan 0.000 0.314 442 H N 0.313 119.377 119.070 -0.009 0.000 2.660 442 H HA 0.665 5.217 4.556 -0.008 0.000 0.374 442 H C 0.675 175.973 175.328 -0.049 0.000 1.291 442 H CA 0.569 56.589 56.048 -0.048 0.000 1.437 442 H CB 0.630 30.367 29.762 -0.042 0.000 1.509 442 H HN 0.249 nan 8.280 nan 0.000 0.614 443 T N -1.972 112.557 114.554 -0.043 0.000 2.883 443 T HA 0.628 4.974 4.350 -0.007 0.000 0.296 443 T C -0.617 174.103 174.700 0.034 0.000 1.117 443 T CA -0.560 61.492 62.100 -0.081 0.000 1.006 443 T CB 1.674 70.507 68.868 -0.059 0.000 1.191 443 T HN 0.997 nan 8.240 nan 0.000 0.508 444 S N -0.526 115.215 115.700 0.068 0.000 2.588 444 S HA 0.826 5.291 4.470 -0.007 0.000 0.269 444 S C -0.922 173.786 174.600 0.180 0.000 1.157 444 S CA -0.390 57.908 58.200 0.163 0.000 0.824 444 S CB 1.169 64.587 63.200 0.363 0.000 1.126 444 S HN 2.102 nan 8.310 nan 0.000 0.464 445 V N -1.813 118.245 119.914 0.239 0.000 3.087 445 V HA 0.914 5.030 4.120 -0.007 0.000 0.306 445 V C -0.545 175.674 176.094 0.209 0.000 1.187 445 V CA -0.863 61.563 62.300 0.209 0.000 0.999 445 V CB 1.226 33.172 31.823 0.205 0.000 1.049 445 V HN 1.350 nan 8.190 nan 0.000 0.431 446 V N 4.650 124.669 119.914 0.175 0.000 2.465 446 V HA 0.567 4.682 4.120 -0.007 0.000 0.279 446 V C -0.082 176.076 176.094 0.107 0.000 1.045 446 V CA -0.238 62.161 62.300 0.165 0.000 0.938 446 V CB 0.915 32.857 31.823 0.198 0.000 0.986 446 V HN 0.833 nan 8.190 nan 0.000 0.467 447 L N 7.604 128.879 121.223 0.087 0.000 2.416 447 L HA 0.454 4.790 4.340 -0.007 0.000 0.262 447 L C -1.390 175.423 176.870 -0.097 0.000 1.093 447 L CA -1.867 52.987 54.840 0.024 0.000 0.801 447 L CB 1.020 43.175 42.059 0.160 0.000 1.191 447 L HN 0.395 nan 8.230 nan 0.000 0.459 448 P HA -0.206 nan 4.420 nan 0.000 0.216 448 P C 0.576 177.728 177.300 -0.246 0.000 1.154 448 P CA 1.351 64.142 63.100 -0.515 0.000 0.865 448 P CB -0.024 31.054 31.700 -1.037 0.000 0.789 449 D N -2.110 118.175 120.400 -0.193 0.000 2.336 449 D HA 0.071 4.707 4.640 -0.007 0.000 0.229 449 D C 1.399 177.687 176.300 -0.020 0.000 1.061 449 D CA 0.625 54.569 54.000 -0.094 0.000 0.875 449 D CB -1.025 39.734 40.800 -0.068 0.000 0.904 449 D HN 0.268 nan 8.370 nan 0.000 0.525 450 G N 0.077 108.889 108.800 0.020 0.000 2.199 450 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.254 450 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.254 450 G C 0.441 175.350 174.900 0.016 0.000 0.982 450 G CA 0.483 45.633 45.100 0.083 0.000 0.632 450 G HN 0.848 nan 8.290 nan 0.000 0.529 451 S N -0.282 115.418 115.700 0.000 0.000 2.603 451 S HA 0.660 5.125 4.470 -0.007 0.000 0.268 451 S C 0.019 174.646 174.600 0.044 0.000 1.317 451 S CA 0.528 58.711 58.200 -0.030 0.000 1.012 451 S CB 1.933 65.134 63.200 0.001 0.000 0.926 451 S HN 0.557 nan 8.310 nan 0.000 0.539 452 T N 2.798 117.374 114.554 0.036 0.000 2.770 452 T HA 0.412 4.758 4.350 -0.007 0.000 0.283 452 T C -0.928 173.841 174.700 0.115 0.000 0.988 452 T CA -0.287 61.862 62.100 0.082 0.000 0.957 452 T CB 0.187 69.072 68.868 0.029 0.000 0.930 452 T HN 0.547 nan 8.240 nan 0.000 0.443 453 F N 5.192 125.144 119.950 0.003 0.000 2.411 453 F HA 0.653 5.179 4.527 -0.001 0.000 0.350 453 F C -0.756 175.034 175.800 -0.017 0.000 1.114 453 F CA -1.350 56.632 58.000 -0.031 0.000 1.135 453 F CB 0.304 39.277 39.000 -0.044 0.000 1.120 453 F HN 0.421 nan 8.300 nan 0.000 0.495 454 I N 5.670 125.818 120.570 -0.703 0.000 2.465 454 I HA 0.427 4.593 4.170 -0.007 0.000 0.291 454 I C -0.263 175.442 176.117 -0.687 0.000 1.014 454 I CA -0.511 60.506 61.300 -0.473 0.000 1.093 454 I CB 2.106 39.912 38.000 -0.324 0.000 1.267 454 I HN 0.572 nan 8.210 nan 0.000 0.431 455 T N 3.241 117.547 114.554 -0.413 0.000 2.868 455 T HA 0.735 5.081 4.350 -0.007 0.000 0.306 455 T C -0.190 174.442 174.700 -0.114 0.000 1.224 455 T CA 0.570 62.479 62.100 -0.319 0.000 1.012 455 T CB 1.652 70.311 68.868 -0.348 0.000 1.221 455 T HN 1.194 nan 8.240 nan 0.000 0.499 456 G N 0.919 109.631 108.800 -0.147 0.000 2.642 456 G HA2 0.399 4.355 3.960 -0.007 0.000 0.231 456 G HA3 0.399 4.355 3.960 -0.007 0.000 0.231 456 G C 0.603 175.433 174.900 -0.116 0.000 1.338 456 G CA 0.300 45.306 45.100 -0.157 0.000 0.883 456 G HN 2.496 nan 8.290 nan 0.000 0.570 457 G N -1.815 106.938 108.800 -0.077 0.000 2.710 457 G HA2 0.548 4.503 3.960 -0.007 0.000 0.668 457 G HA3 0.548 4.503 3.960 -0.007 0.000 0.668 457 G C -0.365 174.450 174.900 -0.141 0.000 1.320 457 G CA 0.867 45.952 45.100 -0.025 0.000 0.860 457 G HN 2.575 nan 8.290 nan 0.000 0.538 458 Q N -1.362 118.368 119.800 -0.116 0.000 2.456 458 Q HA 0.713 5.048 4.340 -0.007 0.000 0.284 458 Q C 0.803 176.717 176.000 -0.144 0.000 1.061 458 Q CA -0.881 54.840 55.803 -0.137 0.000 0.799 458 Q CB 1.720 30.415 28.738 -0.073 0.000 1.445 458 Q HN 0.687 nan 8.270 nan 0.000 0.411 459 R N 0.140 120.568 120.500 -0.120 0.000 2.240 459 R HA 0.097 4.432 4.340 -0.007 0.000 0.203 459 R C 0.017 176.255 176.300 -0.104 0.000 1.011 459 R CA 0.625 56.664 56.100 -0.102 0.000 1.007 459 R CB 0.477 30.739 30.300 -0.064 0.000 0.911 459 R HN 0.653 nan 8.270 nan 0.000 0.468 460 R N -0.649 119.794 120.500 -0.096 0.000 2.532 460 R HA 0.280 4.616 4.340 -0.007 0.000 0.297 460 R C -1.212 175.035 176.300 -0.089 0.000 0.984 460 R CA -0.452 55.597 56.100 -0.085 0.000 0.884 460 R CB 1.799 32.072 30.300 -0.046 0.000 1.182 460 R HN 0.126 nan 8.270 nan 0.000 0.442 461 G N 5.037 113.751 108.800 -0.144 0.000 2.365 461 G HA2 0.404 4.359 3.960 -0.007 0.000 0.293 461 G HA3 0.404 4.359 3.960 -0.007 0.000 0.293 461 G C -0.251 174.705 174.900 0.093 0.000 1.128 461 G CA -0.363 44.659 45.100 -0.129 0.000 0.971 461 G HN 0.590 nan 8.290 nan 0.000 0.422 462 I N 4.389 125.063 120.570 0.174 0.000 2.641 462 I HA 0.183 4.348 4.170 -0.007 0.000 0.275 462 I C -2.396 173.723 176.117 0.003 0.000 1.129 462 I CA -1.850 59.501 61.300 0.084 0.000 1.094 462 I CB 2.487 40.519 38.000 0.053 0.000 1.232 462 I HN 0.249 nan 8.210 nan 0.000 0.503 463 P HA 0.002 nan 4.420 nan 0.000 0.263 463 P C -0.071 176.961 177.300 -0.447 0.000 1.168 463 P CA 0.627 63.235 63.100 -0.820 0.000 0.759 463 P CB 0.074 30.977 31.700 -1.329 0.000 0.782 464 F N -1.079 118.858 119.950 -0.022 0.000 2.748 464 F HA -0.220 4.303 4.527 -0.008 0.000 0.370 464 F C 0.658 176.472 175.800 0.024 0.000 0.620 464 F CA 0.932 58.955 58.000 0.038 0.000 1.233 464 F CB -1.981 37.055 39.000 0.060 0.000 1.708 464 F HN 0.342 nan 8.300 nan 0.000 0.298 465 E N 1.008 121.283 120.200 0.124 0.000 2.176 465 E HA 0.302 4.648 4.350 -0.007 0.000 0.267 465 E C -0.218 176.418 176.600 0.060 0.000 0.893 465 E CA -0.520 55.934 56.400 0.090 0.000 0.761 465 E CB 0.861 30.605 29.700 0.073 0.000 1.133 465 E HN 0.027 nan 8.360 nan 0.000 0.409 466 D N 2.944 123.378 120.400 0.055 0.000 2.663 466 D HA 0.027 4.663 4.640 -0.007 0.000 0.243 466 D C -0.068 176.228 176.300 -0.007 0.000 1.218 466 D CA 0.240 54.258 54.000 0.031 0.000 0.846 466 D CB -0.101 40.743 40.800 0.073 0.000 1.014 466 D HN 0.310 nan 8.370 nan 0.000 0.476 467 S N -0.960 114.736 115.700 -0.007 0.000 2.693 467 S HA 0.299 4.765 4.470 -0.007 0.000 0.276 467 S C 0.797 175.360 174.600 -0.062 0.000 1.192 467 S CA -0.310 57.877 58.200 -0.022 0.000 0.994 467 S CB 1.148 64.347 63.200 -0.001 0.000 1.012 467 S HN 0.286 nan 8.310 nan 0.000 0.550 468 T N -2.233 112.282 114.554 -0.064 0.000 3.622 468 T HA -0.117 4.229 4.350 -0.007 0.000 0.380 468 T C -2.008 172.582 174.700 -0.182 0.000 0.764 468 T CA 0.354 62.399 62.100 -0.092 0.000 1.908 468 T CB -2.467 66.362 68.868 -0.065 0.000 1.771 468 T HN 0.664 nan 8.240 nan 0.000 0.706 469 P HA 0.480 nan 4.420 nan 0.000 0.275 469 P C -0.105 176.794 177.300 -0.667 0.000 1.228 469 P CA -0.488 62.283 63.100 -0.547 0.000 0.786 469 P CB 1.283 32.495 31.700 -0.814 0.000 0.927 470 V N 4.277 123.804 119.914 -0.644 0.000 2.328 470 V HA 0.174 4.290 4.120 -0.007 0.000 0.278 470 V C 0.679 176.370 176.094 -0.672 0.000 1.021 470 V CA 0.017 61.951 62.300 -0.610 0.000 0.838 470 V CB 0.171 31.716 31.823 -0.464 0.000 0.999 470 V HN 0.417 nan 8.190 nan 0.000 0.447 471 F N 1.299 121.016 119.950 -0.389 0.000 2.749 471 F HA 0.161 4.683 4.527 -0.008 0.000 0.300 471 F C 1.380 176.985 175.800 -0.324 0.000 1.103 471 F CA 0.062 57.858 58.000 -0.341 0.000 1.342 471 F CB 0.293 39.119 39.000 -0.289 0.000 1.098 471 F HN 0.356 nan 8.300 nan 0.000 0.586 472 T N 3.970 118.353 114.554 -0.284 0.000 2.738 472 T HA 0.287 4.633 4.350 -0.007 0.000 0.298 472 T C -2.432 172.172 174.700 -0.159 0.000 0.962 472 T CA -1.557 60.427 62.100 -0.194 0.000 0.972 472 T CB 1.277 70.009 68.868 -0.227 0.000 0.928 472 T HN -0.219 nan 8.240 nan 0.000 0.474 473 P HA 0.407 nan 4.420 nan 0.000 0.276 473 P C -0.474 176.789 177.300 -0.061 0.000 1.252 473 P CA -0.582 62.424 63.100 -0.156 0.000 0.802 473 P CB 1.064 32.654 31.700 -0.183 0.000 1.035 474 E N 0.139 120.270 120.200 -0.116 0.000 2.343 474 E HA 0.610 4.956 4.350 -0.007 0.000 0.270 474 E C -0.745 175.894 176.600 0.064 0.000 0.895 474 E CA -0.753 55.689 56.400 0.070 0.000 0.767 474 E CB 2.038 31.835 29.700 0.161 0.000 1.248 474 E HN 0.316 nan 8.360 nan 0.000 0.440 475 I N 2.162 122.864 120.570 0.220 0.000 2.436 475 I HA 0.245 4.411 4.170 -0.007 0.000 0.289 475 I C -1.299 174.920 176.117 0.169 0.000 1.010 475 I CA -0.970 60.450 61.300 0.200 0.000 1.098 475 I CB 1.224 39.355 38.000 0.218 0.000 1.266 475 I HN 0.512 nan 8.210 nan 0.000 0.434 476 Y N 6.979 127.167 120.300 -0.187 0.000 2.320 476 Y HA 0.499 5.044 4.550 -0.007 0.000 0.334 476 Y C -0.699 174.998 175.900 -0.338 0.000 1.055 476 Y CA -0.652 57.101 58.100 -0.579 0.000 1.143 476 Y CB 1.315 39.286 38.460 -0.816 0.000 1.193 476 Y HN 0.208 nan 8.280 nan 0.000 0.477 477 V N 10.305 129.696 119.914 -0.872 0.000 2.293 477 V HA 0.232 4.348 4.120 -0.007 0.000 0.275 477 V C -1.750 173.789 176.094 -0.925 0.000 1.021 477 V CA -1.510 60.440 62.300 -0.582 0.000 0.815 477 V CB 1.268 32.998 31.823 -0.155 0.000 1.025 477 V HN 0.743 nan 8.190 nan 0.000 0.448 478 P HA -0.098 nan 4.420 nan 0.000 0.217 478 P C 1.187 178.321 177.300 -0.277 0.000 1.150 478 P CA 0.981 63.739 63.100 -0.571 0.000 0.832 478 P CB 0.601 32.121 31.700 -0.300 0.000 0.787 479 E N -0.009 120.078 120.200 -0.189 0.000 2.160 479 E HA -0.173 4.173 4.350 -0.007 0.000 0.195 479 E C 2.109 178.652 176.600 -0.095 0.000 0.991 479 E CA 1.271 57.616 56.400 -0.091 0.000 0.810 479 E CB -0.705 28.956 29.700 -0.065 0.000 0.742 479 E HN 0.445 nan 8.360 nan 0.000 0.466 480 Q N -0.246 119.463 119.800 -0.152 0.000 2.384 480 Q HA 0.011 4.347 4.340 -0.007 0.000 0.207 480 Q C -0.191 175.709 176.000 -0.166 0.000 0.904 480 Q CA 0.335 56.068 55.803 -0.118 0.000 0.933 480 Q CB 0.506 29.212 28.738 -0.054 0.000 1.077 480 Q HN 0.119 nan 8.270 nan 0.000 0.522 481 D N 0.947 121.169 120.400 -0.296 0.000 2.697 481 D HA -0.133 4.502 4.640 -0.007 0.000 0.238 481 D C -1.329 174.840 176.300 -0.218 0.000 1.152 481 D CA 0.956 54.818 54.000 -0.230 0.000 0.666 481 D CB -0.829 39.976 40.800 0.009 0.000 1.037 481 D HN 0.091 nan 8.370 nan 0.000 0.423 482 T N 0.722 114.985 114.554 -0.485 0.000 2.912 482 T HA 0.572 4.918 4.350 -0.007 0.000 0.299 482 T C -0.297 174.102 174.700 -0.502 0.000 1.052 482 T CA -0.576 61.302 62.100 -0.371 0.000 0.996 482 T CB 0.794 69.412 68.868 -0.416 0.000 1.070 482 T HN 0.025 nan 8.240 nan 0.000 0.465 483 F N 1.726 121.551 119.950 -0.209 0.000 2.397 483 F HA 0.622 5.145 4.527 -0.007 0.000 0.331 483 F C -0.450 175.255 175.800 -0.159 0.000 1.090 483 F CA -0.572 57.412 58.000 -0.027 0.000 1.065 483 F CB 1.078 40.130 39.000 0.087 0.000 1.184 483 F HN 0.479 nan 8.300 nan 0.000 0.499 484 Y N 1.528 122.024 120.300 0.327 0.000 2.361 484 Y HA 0.349 4.896 4.550 -0.005 0.000 0.337 484 Y C -0.145 175.779 175.900 0.040 0.000 0.965 484 Y CA -1.283 56.911 58.100 0.157 0.000 1.091 484 Y CB 1.552 40.055 38.460 0.072 0.000 1.182 484 Y HN 0.387 nan 8.280 nan 0.000 0.450 485 K N 3.175 123.534 120.400 -0.068 0.000 2.355 485 K HA 0.207 4.523 4.320 -0.007 0.000 0.270 485 K C -0.212 176.440 176.600 0.086 0.000 1.003 485 K CA -0.465 55.778 56.287 -0.073 0.000 0.957 485 K CB 0.592 32.932 32.500 -0.267 0.000 0.939 485 K HN 0.584 nan 8.250 nan 0.000 0.482 486 Q N 1.097 120.977 119.800 0.132 0.000 2.385 486 Q HA 0.260 4.595 4.340 -0.007 0.000 0.262 486 Q C -0.272 175.861 176.000 0.222 0.000 1.050 486 Q CA -0.944 54.984 55.803 0.208 0.000 0.903 486 Q CB 0.613 29.527 28.738 0.294 0.000 1.325 486 Q HN 0.473 nan 8.270 nan 0.000 0.485 487 N N 2.454 121.335 118.700 0.302 0.000 2.492 487 N HA 0.175 4.911 4.740 -0.007 0.000 0.260 487 N C -2.213 173.536 175.510 0.398 0.000 1.215 487 N CA -0.705 52.514 53.050 0.282 0.000 0.923 487 N CB 0.155 38.812 38.487 0.284 0.000 1.092 487 N HN 0.250 nan 8.380 nan 0.000 0.448 488 P HA 0.089 nan 4.420 nan 0.000 0.274 488 P C -0.399 176.866 177.300 -0.059 0.000 1.237 488 P CA -0.373 62.787 63.100 0.099 0.000 0.793 488 P CB 0.905 32.602 31.700 -0.005 0.000 0.977 489 N N -0.207 118.267 118.700 -0.376 0.000 2.813 489 N HA 0.222 4.958 4.740 -0.007 0.000 0.320 489 N C 0.073 175.326 175.510 -0.428 0.000 1.315 489 N CA -0.663 51.966 53.050 -0.702 0.000 0.871 489 N CB 0.493 37.937 38.487 -1.738 0.000 1.241 489 N HN 0.209 nan 8.380 nan 0.000 0.602 490 S N -1.281 114.186 115.700 -0.388 0.000 2.666 490 S HA 0.421 4.887 4.470 -0.007 0.000 0.239 490 S C 0.233 174.716 174.600 -0.195 0.000 1.031 490 S CA -0.413 57.541 58.200 -0.410 0.000 1.015 490 S CB 0.019 63.068 63.200 -0.251 0.000 0.981 490 S HN 0.458 nan 8.310 nan 0.000 0.547 491 I N 1.992 122.489 120.570 -0.122 0.000 2.354 491 I HA 0.329 4.494 4.170 -0.007 0.000 0.292 491 I C -0.344 175.711 176.117 -0.103 0.000 0.989 491 I CA -0.802 60.439 61.300 -0.099 0.000 1.188 491 I CB 1.780 39.673 38.000 -0.179 0.000 1.342 491 I HN -0.180 nan 8.210 nan 0.000 0.457 492 V N 7.188 127.034 119.914 -0.114 0.000 2.585 492 V HA 0.133 4.249 4.120 -0.007 0.000 0.296 492 V C 0.432 176.265 176.094 -0.436 0.000 1.035 492 V CA -0.116 62.018 62.300 -0.277 0.000 1.084 492 V CB 0.198 31.920 31.823 -0.169 0.000 0.953 492 V HN 0.590 nan 8.190 nan 0.000 0.483 493 R N 4.558 124.856 120.500 -0.336 0.000 2.363 493 R HA 0.443 4.778 4.340 -0.007 0.000 0.297 493 R C -0.285 175.913 176.300 -0.170 0.000 1.208 493 R CA -0.140 55.799 56.100 -0.267 0.000 1.121 493 R CB 1.181 31.348 30.300 -0.222 0.000 1.124 493 R HN 0.669 nan 8.270 nan 0.000 0.561 494 V N -0.850 118.990 119.914 -0.123 0.000 6.168 494 V HA 0.475 4.591 4.120 -0.007 0.000 0.275 494 V C 0.287 176.334 176.094 -0.079 0.000 1.598 494 V CA -0.960 61.336 62.300 -0.006 0.000 0.646 494 V CB -0.223 31.627 31.823 0.044 0.000 1.463 494 V HN 0.397 nan 8.190 nan 0.000 0.394 495 Y N 1.735 121.784 120.300 -0.417 0.000 2.811 495 Y HA 0.136 4.682 4.550 -0.006 0.000 0.334 495 Y C 1.020 176.582 175.900 -0.563 0.000 1.247 495 Y CA 1.555 59.117 58.100 -0.896 0.000 1.526 495 Y CB -0.994 36.676 38.460 -1.317 0.000 1.284 495 Y HN 0.804 nan 8.280 nan 0.000 0.586 496 H N 1.151 119.528 119.070 -1.155 0.000 3.049 496 H HA -0.171 4.381 4.556 -0.007 0.000 0.250 496 H C 0.150 175.178 175.328 -0.501 0.000 1.219 496 H CA 0.108 55.614 56.048 -0.902 0.000 1.117 496 H CB -1.409 27.995 29.762 -0.597 0.000 1.251 496 H HN 0.597 nan 8.280 nan 0.000 0.338 497 S N 0.636 116.151 115.700 -0.308 0.000 2.713 497 S HA 0.761 5.227 4.470 -0.007 0.000 0.283 497 S C 0.227 174.701 174.600 -0.211 0.000 1.161 497 S CA -0.335 57.739 58.200 -0.210 0.000 0.999 497 S CB 2.530 65.630 63.200 -0.166 0.000 1.039 497 S HN 0.432 nan 8.310 nan 0.000 0.548 498 I N -2.711 117.779 120.570 -0.135 0.000 3.006 498 I HA 0.833 4.999 4.170 -0.007 0.000 0.306 498 I C -0.969 175.155 176.117 0.011 0.000 1.250 498 I CA -0.770 60.478 61.300 -0.086 0.000 0.996 498 I CB 2.158 40.112 38.000 -0.077 0.000 1.261 498 I HN 0.543 nan 8.210 nan 0.000 0.442 499 S N 3.626 119.360 115.700 0.056 0.000 2.548 499 S HA 0.842 5.307 4.470 -0.007 0.000 0.276 499 S C -0.948 173.755 174.600 0.171 0.000 1.129 499 S CA -0.576 57.716 58.200 0.153 0.000 0.931 499 S CB 1.579 64.890 63.200 0.185 0.000 1.068 499 S HN 0.573 nan 8.310 nan 0.000 0.480 500 L N 2.297 123.670 121.223 0.250 0.000 2.409 500 L HA 0.591 4.927 4.340 -0.007 0.000 0.262 500 L C -1.138 175.856 176.870 0.208 0.000 0.992 500 L CA -0.988 53.973 54.840 0.202 0.000 0.817 500 L CB 1.763 43.928 42.059 0.178 0.000 1.350 500 L HN 0.486 nan 8.230 nan 0.000 0.411 501 L N 2.827 124.142 121.223 0.153 0.000 2.331 501 L HA 0.426 4.762 4.340 -0.007 0.000 0.278 501 L C -0.649 176.310 176.870 0.148 0.000 1.106 501 L CA 0.344 55.266 54.840 0.138 0.000 0.824 501 L CB 0.654 42.774 42.059 0.101 0.000 1.142 501 L HN 0.359 nan 8.230 nan 0.000 0.443 502 L N 6.830 128.156 121.223 0.172 0.000 2.399 502 L HA 0.374 4.710 4.340 -0.007 0.000 0.266 502 L C -1.331 175.647 176.870 0.180 0.000 1.114 502 L CA -1.661 53.280 54.840 0.169 0.000 0.804 502 L CB 0.502 42.680 42.059 0.199 0.000 1.146 502 L HN 0.508 nan 8.230 nan 0.000 0.451 503 P HA -0.179 nan 4.420 nan 0.000 0.220 503 P C 0.442 177.832 177.300 0.149 0.000 1.144 503 P CA 1.033 64.187 63.100 0.090 0.000 0.800 503 P CB -0.012 31.720 31.700 0.053 0.000 0.772 504 D N -2.280 118.217 120.400 0.163 0.000 2.340 504 D HA 0.104 4.740 4.640 -0.007 0.000 0.220 504 D C 1.417 177.851 176.300 0.222 0.000 1.039 504 D CA 0.510 54.605 54.000 0.158 0.000 0.866 504 D CB -0.979 39.871 40.800 0.082 0.000 0.913 504 D HN 0.176 nan 8.370 nan 0.000 0.523 505 G N -0.070 108.902 108.800 0.286 0.000 2.179 505 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.260 505 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.260 505 G C 0.357 175.333 174.900 0.126 0.000 0.977 505 G CA 0.039 45.228 45.100 0.148 0.000 0.641 505 G HN 0.469 nan 8.290 nan 0.000 0.533 506 R N -0.857 119.699 120.500 0.093 0.000 2.553 506 R HA 0.663 4.998 4.340 -0.007 0.000 0.263 506 R C -0.156 176.170 176.300 0.044 0.000 1.066 506 R CA -0.592 55.511 56.100 0.005 0.000 1.135 506 R CB 1.527 31.841 30.300 0.024 0.000 1.148 506 R HN 0.077 nan 8.270 nan 0.000 0.558 507 V N 2.026 121.932 119.914 -0.013 0.000 2.459 507 V HA 0.291 4.407 4.120 -0.007 0.000 0.295 507 V C -0.837 175.363 176.094 0.175 0.000 1.029 507 V CA -0.633 61.705 62.300 0.062 0.000 0.874 507 V CB 1.422 33.167 31.823 -0.129 0.000 0.985 507 V HN 0.507 nan 8.190 nan 0.000 0.438 508 F N 5.425 125.438 119.950 0.106 0.000 2.404 508 F HA 0.484 5.005 4.527 -0.010 0.000 0.354 508 F C 0.138 176.020 175.800 0.137 0.000 1.122 508 F CA -0.140 57.929 58.000 0.116 0.000 1.080 508 F CB 0.696 39.779 39.000 0.139 0.000 1.131 508 F HN 0.573 nan 8.300 nan 0.000 0.471 509 N N 4.548 123.149 118.700 -0.163 0.000 2.346 509 N HA 0.675 5.411 4.740 -0.007 0.000 0.289 509 N C -0.820 174.533 175.510 -0.262 0.000 1.027 509 N CA -0.270 52.764 53.050 -0.026 0.000 0.864 509 N CB 1.751 40.423 38.487 0.308 0.000 1.370 509 N HN 0.890 nan 8.380 nan 0.000 0.481 510 G N 0.941 109.615 108.800 -0.211 0.000 2.706 510 G HA2 0.694 4.650 3.960 -0.007 0.000 0.307 510 G HA3 0.694 4.650 3.960 -0.007 0.000 0.307 510 G C -0.210 174.606 174.900 -0.141 0.000 1.307 510 G CA -0.022 44.938 45.100 -0.233 0.000 0.790 510 G HN 0.901 nan 8.290 nan 0.000 0.503 511 G N -1.742 106.992 108.800 -0.109 0.000 2.632 511 G HA2 0.536 4.492 3.960 -0.007 0.000 0.224 511 G HA3 0.536 4.492 3.960 -0.007 0.000 0.224 511 G C 0.795 175.642 174.900 -0.088 0.000 1.341 511 G CA 1.032 46.074 45.100 -0.096 0.000 0.880 511 G HN 3.012 nan 8.290 nan 0.000 0.566 512 G N -2.153 106.604 108.800 -0.071 0.000 3.069 512 G HA2 0.571 4.527 3.960 -0.007 0.000 0.686 512 G HA3 0.571 4.527 3.960 -0.007 0.000 0.686 512 G C 0.897 175.851 174.900 0.090 0.000 1.161 512 G CA 0.657 45.748 45.100 -0.015 0.000 0.804 512 G HN 3.204 nan 8.290 nan 0.000 0.608 513 G N 0.236 109.132 108.800 0.161 0.000 2.594 513 G HA2 0.413 4.369 3.960 -0.007 0.000 0.217 513 G HA3 0.413 4.369 3.960 -0.007 0.000 0.217 513 G C 0.357 175.533 174.900 0.460 0.000 1.163 513 G CA 0.689 45.947 45.100 0.264 0.000 1.074 513 G HN 2.590 nan 8.290 nan 0.000 0.589 514 L N -1.245 120.093 121.223 0.190 0.000 3.462 514 L HA -0.134 4.201 4.340 -0.007 0.000 0.457 514 L C 1.063 178.024 176.870 0.152 0.000 1.280 514 L CA 1.530 56.463 54.840 0.155 0.000 0.867 514 L CB -1.536 40.656 42.059 0.222 0.000 1.878 514 L HN 2.053 nan 8.230 nan 0.000 0.769 515 C N -1.845 117.408 119.300 -0.078 0.000 2.660 515 C HA 0.812 5.268 4.460 -0.007 0.000 0.265 515 C C 2.068 176.890 174.990 -0.280 0.000 1.573 515 C CA -0.282 58.515 59.018 -0.369 0.000 1.751 515 C CB -0.645 26.685 27.740 -0.683 0.000 3.033 515 C HN 1.601 nan 8.230 nan 0.000 0.511 516 G N 2.499 111.170 108.800 -0.214 0.000 2.698 516 G HA2 -0.379 3.577 3.960 -0.007 0.000 0.337 516 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.337 516 G C 0.678 175.507 174.900 -0.118 0.000 1.196 516 G CA 1.288 46.285 45.100 -0.172 0.000 0.965 516 G HN 0.449 nan 8.290 nan 0.000 0.550 517 D N 1.771 122.101 120.400 -0.117 0.000 2.350 517 D HA 0.029 4.665 4.640 -0.007 0.000 0.216 517 D C 1.979 178.233 176.300 -0.076 0.000 0.968 517 D CA 1.148 55.098 54.000 -0.083 0.000 0.894 517 D CB -0.929 39.825 40.800 -0.076 0.000 0.909 517 D HN 0.862 nan 8.370 nan 0.000 0.520 518 C N 0.502 119.743 119.300 -0.098 0.000 2.758 518 C HA 0.261 4.716 4.460 -0.007 0.000 0.371 518 C C 1.968 176.919 174.990 -0.065 0.000 1.342 518 C CA -0.128 58.845 59.018 -0.076 0.000 2.257 518 C CB -0.119 27.578 27.740 -0.073 0.000 2.621 518 C HN 0.325 nan 8.230 nan 0.000 0.730 519 T N -3.602 110.912 114.554 -0.066 0.000 3.134 519 T HA 0.150 4.495 4.350 -0.007 0.000 0.260 519 T C 0.723 175.326 174.700 -0.162 0.000 1.027 519 T CA 0.500 62.539 62.100 -0.102 0.000 0.913 519 T CB -0.844 67.968 68.868 -0.093 0.000 1.046 519 T HN 1.000 nan 8.240 nan 0.000 0.553 520 T N -0.626 113.855 114.554 -0.122 0.000 3.214 520 T HA 0.285 4.631 4.350 -0.007 0.000 0.264 520 T C 0.207 174.781 174.700 -0.209 0.000 1.012 520 T CA -0.738 61.274 62.100 -0.146 0.000 0.901 520 T CB -0.313 68.575 68.868 0.035 0.000 1.070 520 T HN 0.115 nan 8.240 nan 0.000 0.561 521 N N 2.518 121.054 118.700 -0.272 0.000 2.514 521 N HA 0.225 4.961 4.740 -0.007 0.000 0.277 521 N C -1.015 174.188 175.510 -0.510 0.000 1.126 521 N CA -0.065 52.764 53.050 -0.368 0.000 0.978 521 N CB 0.625 38.786 38.487 -0.543 0.000 1.106 521 N HN 0.489 nan 8.380 nan 0.000 0.461 522 H N 1.187 120.071 119.070 -0.311 0.000 2.792 522 H HA 0.269 4.820 4.556 -0.007 0.000 0.298 522 H C -0.405 174.818 175.328 -0.175 0.000 1.042 522 H CA -0.441 55.516 56.048 -0.151 0.000 1.300 522 H CB 0.209 29.907 29.762 -0.106 0.000 1.431 522 H HN 0.452 nan 8.280 nan 0.000 0.496 523 F N 2.911 122.920 119.950 0.099 0.000 2.913 523 F HA 0.165 4.687 4.527 -0.008 0.000 0.306 523 F C 0.052 175.934 175.800 0.136 0.000 1.205 523 F CA -0.426 57.643 58.000 0.114 0.000 1.359 523 F CB -0.387 38.695 39.000 0.137 0.000 1.260 523 F HN 0.555 nan 8.300 nan 0.000 0.545 524 D N -0.438 120.079 120.400 0.196 0.000 2.838 524 D HA 0.776 5.411 4.640 -0.007 0.000 0.334 524 D C -1.189 175.081 176.300 -0.050 0.000 1.315 524 D CA -1.024 53.041 54.000 0.109 0.000 0.917 524 D CB 1.206 42.101 40.800 0.159 0.000 1.435 524 D HN 0.017 nan 8.370 nan 0.000 0.517 525 A N -1.009 121.710 122.820 -0.169 0.000 2.609 525 A HA 0.710 5.026 4.320 -0.007 0.000 0.291 525 A C -1.482 175.916 177.584 -0.310 0.000 1.096 525 A CA -0.736 51.053 52.037 -0.415 0.000 0.684 525 A CB 1.703 20.091 19.000 -1.019 0.000 1.282 525 A HN 0.468 nan 8.150 nan 0.000 0.412 526 Q N -0.001 119.661 119.800 -0.230 0.000 2.496 526 Q HA 0.627 4.963 4.340 -0.007 0.000 0.286 526 Q C -1.293 174.738 176.000 0.051 0.000 1.103 526 Q CA -0.951 54.872 55.803 0.034 0.000 0.813 526 Q CB 2.255 31.184 28.738 0.318 0.000 1.444 526 Q HN 0.589 nan 8.270 nan 0.000 0.443 527 I N 1.450 122.104 120.570 0.139 0.000 2.441 527 I HA 0.358 4.524 4.170 -0.007 0.000 0.295 527 I C -0.876 175.245 176.117 0.007 0.000 0.994 527 I CA -0.492 60.860 61.300 0.086 0.000 1.144 527 I CB 1.017 39.076 38.000 0.099 0.000 1.314 527 I HN 0.552 nan 8.210 nan 0.000 0.445 528 F N 5.143 124.824 119.950 -0.449 0.000 2.444 528 F HA 0.497 5.023 4.527 -0.002 0.000 0.342 528 F C -0.141 175.319 175.800 -0.567 0.000 1.121 528 F CA -0.258 57.194 58.000 -0.913 0.000 0.997 528 F CB 1.417 39.504 39.000 -1.521 0.000 1.130 528 F HN 0.354 nan 8.300 nan 0.000 0.454 529 T N 8.080 121.989 114.554 -1.076 0.000 2.770 529 T HA 0.362 4.708 4.350 -0.007 0.000 0.297 529 T C -2.662 171.308 174.700 -1.216 0.000 0.997 529 T CA -1.355 60.258 62.100 -0.810 0.000 0.949 529 T CB 1.107 69.747 68.868 -0.381 0.000 0.941 529 T HN 0.319 nan 8.240 nan 0.000 0.457 530 P HA 0.180 nan 4.420 nan 0.000 0.271 530 P C 0.782 177.701 177.300 -0.634 0.000 1.218 530 P CA -0.390 62.108 63.100 -1.004 0.000 0.780 530 P CB 0.587 31.517 31.700 -1.283 0.000 0.901 531 N N 1.931 120.413 118.700 -0.362 0.000 2.430 531 N HA -0.228 4.508 4.740 -0.007 0.000 0.186 531 N C 1.232 176.721 175.510 -0.034 0.000 1.032 531 N CA 1.185 54.207 53.050 -0.047 0.000 0.893 531 N CB -0.632 37.810 38.487 -0.075 0.000 0.957 531 N HN 0.457 nan 8.380 nan 0.000 0.442 532 Y N -1.201 119.049 120.300 -0.083 0.000 2.616 532 Y HA 0.190 4.733 4.550 -0.012 0.000 0.296 532 Y C 1.179 176.987 175.900 -0.153 0.000 1.154 532 Y CA 0.129 58.166 58.100 -0.106 0.000 1.325 532 Y CB -0.878 37.509 38.460 -0.122 0.000 1.007 532 Y HN 0.085 nan 8.280 nan 0.000 0.542 533 L N -1.065 120.156 121.223 -0.003 0.000 2.607 533 L HA 0.172 4.508 4.340 -0.007 0.000 0.228 533 L C -0.428 176.143 176.870 -0.499 0.000 1.123 533 L CA -0.071 54.625 54.840 -0.240 0.000 0.890 533 L CB -0.099 41.741 42.059 -0.365 0.000 1.103 533 L HN 0.072 nan 8.230 nan 0.000 0.468 534 Y N 0.120 120.391 120.300 -0.048 0.000 2.528 534 Y HA 0.301 4.852 4.550 0.003 0.000 0.335 534 Y C 0.420 176.300 175.900 -0.033 0.000 1.093 534 Y CA -1.549 56.521 58.100 -0.051 0.000 1.134 534 Y CB 0.954 39.366 38.460 -0.080 0.000 1.253 534 Y HN 0.025 nan 8.280 nan 0.000 0.478 535 N N -1.659 117.131 118.700 0.150 0.000 2.530 535 N HA 0.254 4.990 4.740 -0.007 0.000 0.283 535 N C 0.459 176.011 175.510 0.070 0.000 1.238 535 N CA -0.436 52.659 53.050 0.075 0.000 0.971 535 N CB 0.314 38.828 38.487 0.045 0.000 1.195 535 N HN 0.436 nan 8.380 nan 0.000 0.583 536 S N -0.502 115.219 115.700 0.034 0.000 2.392 536 S HA -0.219 4.247 4.470 -0.007 0.000 0.232 536 S C 1.051 175.654 174.600 0.005 0.000 1.041 536 S CA 1.615 59.823 58.200 0.013 0.000 1.026 536 S CB -0.919 62.285 63.200 0.006 0.000 0.845 536 S HN 0.665 nan 8.310 nan 0.000 0.465 537 N N 0.587 119.297 118.700 0.015 0.000 2.550 537 N HA 0.162 4.898 4.740 -0.007 0.000 0.186 537 N C 1.210 176.721 175.510 0.003 0.000 1.110 537 N CA 0.372 53.428 53.050 0.009 0.000 0.912 537 N CB -0.022 38.476 38.487 0.018 0.000 0.968 537 N HN 0.539 nan 8.380 nan 0.000 0.448 538 G N 0.075 108.877 108.800 0.003 0.000 2.176 538 G HA2 -0.248 3.707 3.960 -0.007 0.000 0.253 538 G HA3 -0.248 3.707 3.960 -0.007 0.000 0.253 538 G C -0.189 174.753 174.900 0.071 0.000 0.979 538 G CA -0.265 44.801 45.100 -0.056 0.000 0.641 538 G HN 0.277 nan 8.290 nan 0.000 0.530 539 N N -0.121 118.658 118.700 0.132 0.000 2.476 539 N HA 0.550 5.286 4.740 -0.007 0.000 0.276 539 N C 0.603 176.253 175.510 0.234 0.000 1.204 539 N CA -0.608 52.539 53.050 0.162 0.000 0.974 539 N CB 0.800 39.334 38.487 0.080 0.000 1.204 539 N HN 0.197 nan 8.380 nan 0.000 0.543 540 L N 1.293 122.590 121.223 0.123 0.000 2.455 540 L HA 0.161 4.497 4.340 -0.007 0.000 0.272 540 L C 1.044 177.892 176.870 -0.035 0.000 1.174 540 L CA -0.361 54.444 54.840 -0.058 0.000 0.869 540 L CB 0.246 42.245 42.059 -0.101 0.000 1.130 540 L HN 0.530 nan 8.230 nan 0.000 0.474 541 A N 3.207 125.988 122.820 -0.066 0.000 2.366 541 A HA 0.386 4.701 4.320 -0.007 0.000 0.249 541 A C 0.294 177.855 177.584 -0.038 0.000 1.084 541 A CA -0.343 51.675 52.037 -0.031 0.000 0.794 541 A CB 0.178 19.160 19.000 -0.029 0.000 1.034 541 A HN 0.701 nan 8.150 nan 0.000 0.491 542 T N 2.093 116.635 114.554 -0.021 0.000 2.869 542 T HA 0.402 4.748 4.350 -0.007 0.000 0.295 542 T C 0.181 174.867 174.700 -0.023 0.000 0.987 542 T CA 0.040 62.129 62.100 -0.018 0.000 1.109 542 T CB 0.262 69.125 68.868 -0.008 0.000 0.932 542 T HN 0.593 nan 8.240 nan 0.000 0.518 543 R N 3.199 123.686 120.500 -0.023 0.000 2.460 543 R HA 0.428 4.764 4.340 -0.007 0.000 0.303 543 R C -2.453 173.838 176.300 -0.015 0.000 0.968 543 R CA -2.104 53.981 56.100 -0.024 0.000 0.889 543 R CB 0.667 30.953 30.300 -0.022 0.000 1.123 543 R HN 0.425 nan 8.270 nan 0.000 0.455 544 P HA 0.039 nan 4.420 nan 0.000 0.269 544 P C -1.014 176.283 177.300 -0.005 0.000 1.215 544 P CA -0.025 63.070 63.100 -0.009 0.000 0.780 544 P CB 0.753 32.441 31.700 -0.020 0.000 0.898 545 K N 1.580 121.982 120.400 0.003 0.000 2.316 545 K HA 0.548 4.864 4.320 -0.007 0.000 0.251 545 K C -0.316 176.292 176.600 0.014 0.000 0.934 545 K CA -0.846 55.444 56.287 0.004 0.000 0.802 545 K CB 1.866 34.369 32.500 0.005 0.000 1.171 545 K HN 0.387 nan 8.250 nan 0.000 0.426 546 I N 2.726 123.301 120.570 0.009 0.000 2.291 546 I HA 0.030 4.196 4.170 -0.007 0.000 0.290 546 I C 1.537 177.666 176.117 0.021 0.000 1.050 546 I CA -0.229 61.084 61.300 0.022 0.000 1.245 546 I CB 1.207 39.216 38.000 0.015 0.000 1.405 546 I HN 0.831 nan 8.210 nan 0.000 0.478 547 T N 3.065 117.638 114.554 0.032 0.000 3.009 547 T HA 0.133 4.479 4.350 -0.007 0.000 0.258 547 T C 0.997 175.710 174.700 0.022 0.000 1.063 547 T CA 0.412 62.526 62.100 0.024 0.000 1.139 547 T CB 0.379 69.263 68.868 0.025 0.000 0.890 547 T HN 0.479 nan 8.240 nan 0.000 0.471 548 R N 1.107 121.625 120.500 0.031 0.000 2.698 548 R HA 0.491 4.826 4.340 -0.007 0.000 0.275 548 R C -1.551 174.769 176.300 0.032 0.000 1.001 548 R CA -0.371 55.743 56.100 0.025 0.000 0.896 548 R CB 2.237 32.548 30.300 0.018 0.000 1.218 548 R HN 0.421 nan 8.270 nan 0.000 0.462 549 T N -0.915 113.652 114.554 0.022 0.000 2.881 549 T HA 0.135 4.481 4.350 -0.007 0.000 0.291 549 T C 1.038 175.736 174.700 -0.002 0.000 0.990 549 T CA -0.551 61.561 62.100 0.020 0.000 0.976 549 T CB 1.676 70.566 68.868 0.037 0.000 0.970 549 T HN 0.571 nan 8.240 nan 0.000 0.438 550 S N 2.303 117.988 115.700 -0.025 0.000 2.419 550 S HA 0.075 4.540 4.470 -0.007 0.000 0.233 550 S C 0.913 175.495 174.600 -0.030 0.000 1.016 550 S CA 0.968 59.147 58.200 -0.037 0.000 0.974 550 S CB -0.371 62.790 63.200 -0.065 0.000 0.786 550 S HN 1.081 nan 8.310 nan 0.000 0.492 551 T N -0.698 113.842 114.554 -0.024 0.000 2.830 551 T HA 0.347 4.693 4.350 -0.007 0.000 0.322 551 T C -1.256 173.453 174.700 0.014 0.000 1.501 551 T CA -0.653 61.440 62.100 -0.011 0.000 1.036 551 T CB 1.737 70.589 68.868 -0.027 0.000 1.379 551 T HN 0.132 nan 8.240 nan 0.000 0.493 552 Q N 0.899 120.716 119.800 0.028 0.000 2.171 552 Q HA 0.309 4.644 4.340 -0.007 0.000 0.218 552 Q C -0.319 175.722 176.000 0.067 0.000 0.822 552 Q CA -0.169 55.670 55.803 0.061 0.000 0.987 552 Q CB 1.261 30.041 28.738 0.071 0.000 1.144 552 Q HN 0.409 nan 8.270 nan 0.000 0.494 553 S N 0.546 116.267 115.700 0.034 0.000 2.736 553 S HA 0.508 4.974 4.470 -0.007 0.000 0.285 553 S C -1.489 173.107 174.600 -0.006 0.000 1.163 553 S CA -0.508 57.701 58.200 0.016 0.000 1.025 553 S CB 1.595 64.799 63.200 0.007 0.000 1.030 553 S HN 0.070 nan 8.310 nan 0.000 0.486 554 V N 5.177 125.083 119.914 -0.014 0.000 2.876 554 V HA 0.631 4.746 4.120 -0.007 0.000 0.312 554 V C -0.790 175.281 176.094 -0.037 0.000 1.085 554 V CA -0.785 61.496 62.300 -0.031 0.000 0.945 554 V CB 2.097 33.898 31.823 -0.035 0.000 1.017 554 V HN 0.899 nan 8.190 nan 0.000 0.428 555 K N 2.726 123.102 120.400 -0.040 0.000 2.118 555 K HA 0.520 4.836 4.320 -0.007 0.000 0.264 555 K C -0.435 176.136 176.600 -0.048 0.000 1.000 555 K CA -0.467 55.797 56.287 -0.039 0.000 0.929 555 K CB 1.727 34.206 32.500 -0.035 0.000 1.021 555 K HN 0.769 nan 8.250 nan 0.000 0.463 556 V N 0.061 119.946 119.914 -0.047 0.000 2.720 556 V HA 0.170 4.286 4.120 -0.007 0.000 0.307 556 V C 1.047 177.112 176.094 -0.050 0.000 1.071 556 V CA 0.668 62.934 62.300 -0.057 0.000 1.199 556 V CB -0.029 31.763 31.823 -0.051 0.000 0.900 556 V HN 1.097 nan 8.190 nan 0.000 0.494 557 G N 2.374 111.143 108.800 -0.051 0.000 2.217 557 G HA2 -0.097 3.859 3.960 -0.007 0.000 0.246 557 G HA3 -0.097 3.859 3.960 -0.007 0.000 0.246 557 G C 0.667 175.542 174.900 -0.042 0.000 0.990 557 G CA 0.085 45.161 45.100 -0.041 0.000 0.627 557 G HN 1.860 nan 8.290 nan 0.000 0.522 558 G N -0.247 108.524 108.800 -0.049 0.000 2.569 558 G HA2 0.564 4.520 3.960 -0.007 0.000 0.249 558 G HA3 0.564 4.520 3.960 -0.007 0.000 0.249 558 G C 0.032 174.881 174.900 -0.085 0.000 1.216 558 G CA -0.327 44.736 45.100 -0.062 0.000 0.845 558 G HN 0.540 nan 8.290 nan 0.000 0.568 559 R N -0.405 120.024 120.500 -0.119 0.000 2.589 559 R HA 0.594 4.929 4.340 -0.007 0.000 0.293 559 R C -0.502 175.632 176.300 -0.276 0.000 0.963 559 R CA -0.556 55.423 56.100 -0.201 0.000 0.905 559 R CB 2.037 32.245 30.300 -0.154 0.000 1.144 559 R HN 0.397 nan 8.270 nan 0.000 0.459 560 I N 0.973 121.230 120.570 -0.523 0.000 2.545 560 I HA 0.358 4.524 4.170 -0.007 0.000 0.292 560 I C -0.501 175.251 176.117 -0.607 0.000 1.040 560 I CA -0.731 60.224 61.300 -0.576 0.000 1.068 560 I CB 2.573 40.196 38.000 -0.629 0.000 1.251 560 I HN 0.481 nan 8.210 nan 0.000 0.424 561 T N 6.494 120.872 114.554 -0.293 0.000 2.829 561 T HA 0.743 5.089 4.350 -0.007 0.000 0.280 561 T C -0.369 174.296 174.700 -0.058 0.000 0.999 561 T CA -0.438 61.566 62.100 -0.159 0.000 0.983 561 T CB 1.708 70.519 68.868 -0.097 0.000 0.968 561 T HN 0.528 nan 8.240 nan 0.000 0.446 562 I N -0.832 119.762 120.570 0.041 0.000 2.934 562 I HA 0.869 5.034 4.170 -0.007 0.000 0.306 562 I C -0.607 175.591 176.117 0.136 0.000 1.110 562 I CA -0.927 60.434 61.300 0.102 0.000 1.019 562 I CB 2.524 40.630 38.000 0.177 0.000 1.227 562 I HN 0.458 nan 8.210 nan 0.000 0.434 563 S N 1.563 117.327 115.700 0.106 0.000 2.536 563 S HA 0.804 5.270 4.470 -0.007 0.000 0.298 563 S C -0.212 174.463 174.600 0.126 0.000 1.083 563 S CA -0.617 57.649 58.200 0.111 0.000 0.995 563 S CB 1.762 64.993 63.200 0.052 0.000 1.058 563 S HN 0.910 nan 8.310 nan 0.000 0.488 564 T N -2.053 112.596 114.554 0.159 0.000 2.910 564 T HA 0.509 4.855 4.350 -0.007 0.000 0.287 564 T C 0.011 174.766 174.700 0.090 0.000 1.050 564 T CA -0.690 61.482 62.100 0.119 0.000 1.011 564 T CB 1.253 70.203 68.868 0.136 0.000 1.195 564 T HN 0.543 nan 8.240 nan 0.000 0.540 565 D N -0.545 119.892 120.400 0.062 0.000 2.360 565 D HA 0.147 4.782 4.640 -0.007 0.000 0.210 565 D C 0.443 176.771 176.300 0.048 0.000 1.047 565 D CA -0.116 53.910 54.000 0.044 0.000 0.854 565 D CB -0.121 40.695 40.800 0.027 0.000 0.936 565 D HN 0.657 nan 8.370 nan 0.000 0.514 566 S N -1.004 114.736 115.700 0.067 0.000 2.588 566 S HA 0.480 4.946 4.470 -0.007 0.000 0.269 566 S C -0.548 174.118 174.600 0.110 0.000 1.157 566 S CA -0.810 57.428 58.200 0.064 0.000 0.824 566 S CB 1.186 64.407 63.200 0.035 0.000 1.126 566 S HN 0.176 nan 8.310 nan 0.000 0.464 567 S N 0.804 116.569 115.700 0.108 0.000 2.549 567 S HA 0.562 5.028 4.470 -0.007 0.000 0.279 567 S C 0.165 174.809 174.600 0.073 0.000 1.321 567 S CA -0.745 57.558 58.200 0.173 0.000 1.054 567 S CB -0.642 62.642 63.200 0.141 0.000 0.899 567 S HN 1.075 nan 8.310 nan 0.000 0.497 568 I N -0.084 120.489 120.570 0.004 0.000 2.493 568 I HA 0.592 4.757 4.170 -0.007 0.000 0.298 568 I C 0.697 176.717 176.117 -0.162 0.000 0.998 568 I CA -0.830 60.358 61.300 -0.187 0.000 1.137 568 I CB 2.202 40.001 38.000 -0.335 0.000 1.310 568 I HN 0.671 nan 8.210 nan 0.000 0.445 569 S N 2.788 118.421 115.700 -0.111 0.000 2.475 569 S HA 0.358 4.824 4.470 -0.007 0.000 0.224 569 S C 0.559 175.106 174.600 -0.088 0.000 1.042 569 S CA 0.022 58.180 58.200 -0.069 0.000 0.935 569 S CB -0.049 63.127 63.200 -0.040 0.000 0.801 569 S HN 0.732 nan 8.310 nan 0.000 0.509 570 K N 0.082 120.412 120.400 -0.116 0.000 2.509 570 K HA 0.809 5.125 4.320 -0.007 0.000 0.266 570 K C -1.722 174.797 176.600 -0.136 0.000 0.987 570 K CA -0.547 55.675 56.287 -0.108 0.000 0.868 570 K CB 2.463 34.911 32.500 -0.087 0.000 1.421 570 K HN 0.264 nan 8.250 nan 0.000 0.444 571 A N 0.600 123.340 122.820 -0.135 0.000 2.594 571 A HA 0.746 5.062 4.320 -0.007 0.000 0.295 571 A C -1.402 176.096 177.584 -0.143 0.000 1.071 571 A CA -0.613 51.328 52.037 -0.161 0.000 0.685 571 A CB 1.712 20.556 19.000 -0.260 0.000 1.285 571 A HN 0.648 nan 8.150 nan 0.000 0.405 572 S N 0.662 116.310 115.700 -0.087 0.000 2.579 572 S HA 0.805 5.271 4.470 -0.007 0.000 0.272 572 S C -1.378 173.240 174.600 0.031 0.000 1.141 572 S CA -0.664 57.516 58.200 -0.033 0.000 0.843 572 S CB 1.173 64.380 63.200 0.013 0.000 1.122 572 S HN 0.845 nan 8.310 nan 0.000 0.468 573 L N 2.026 123.290 121.223 0.069 0.000 2.313 573 L HA 0.616 4.952 4.340 -0.007 0.000 0.283 573 L C -1.000 176.166 176.870 0.494 0.000 1.013 573 L CA -0.756 54.210 54.840 0.211 0.000 0.816 573 L CB 1.490 43.567 42.059 0.030 0.000 1.236 573 L HN 0.660 nan 8.230 nan 0.000 0.419 574 I N 3.835 124.709 120.570 0.508 0.000 2.410 574 I HA 0.361 4.527 4.170 -0.007 0.000 0.286 574 I C 0.074 176.246 176.117 0.092 0.000 1.009 574 I CA -0.635 60.871 61.300 0.343 0.000 1.111 574 I CB 1.919 40.081 38.000 0.270 0.000 1.262 574 I HN 0.591 nan 8.210 nan 0.000 0.443 575 R N 4.885 125.150 120.500 -0.392 0.000 2.537 575 R HA 0.174 4.510 4.340 -0.007 0.000 0.280 575 R C -0.865 175.240 176.300 -0.324 0.000 1.058 575 R CA -0.147 55.391 56.100 -0.936 0.000 1.057 575 R CB 0.497 29.894 30.300 -1.505 0.000 0.973 575 R HN 0.364 nan 8.270 nan 0.000 0.438 576 Y N 1.404 121.589 120.300 -0.192 0.000 2.712 576 Y HA 0.057 4.600 4.550 -0.010 0.000 0.333 576 Y C 1.276 177.150 175.900 -0.043 0.000 1.225 576 Y CA 1.434 59.508 58.100 -0.042 0.000 1.499 576 Y CB 0.701 39.167 38.460 0.011 0.000 1.288 576 Y HN 0.714 nan 8.280 nan 0.000 0.575 577 G N 1.138 110.023 108.800 0.141 0.000 2.462 577 G HA2 0.588 4.544 3.960 -0.007 0.000 0.319 577 G HA3 0.588 4.544 3.960 -0.007 0.000 0.319 577 G C -0.863 174.101 174.900 0.106 0.000 1.171 577 G CA -0.516 44.640 45.100 0.093 0.000 0.920 577 G HN 0.650 nan 8.290 nan 0.000 0.499 578 T N -2.924 111.672 114.554 0.070 0.000 2.916 578 T HA 0.788 5.134 4.350 -0.007 0.000 0.305 578 T C -0.652 174.051 174.700 0.004 0.000 1.119 578 T CA -0.339 61.800 62.100 0.065 0.000 1.008 578 T CB 2.001 70.935 68.868 0.109 0.000 1.129 578 T HN 1.790 nan 8.240 nan 0.000 0.480 579 A N 1.291 124.080 122.820 -0.053 0.000 2.547 579 A HA 0.892 5.208 4.320 -0.007 0.000 0.297 579 A C -0.410 177.051 177.584 -0.206 0.000 1.056 579 A CA -0.719 51.254 52.037 -0.108 0.000 0.688 579 A CB 1.840 20.792 19.000 -0.080 0.000 1.282 579 A HN 1.359 nan 8.150 nan 0.000 0.400 580 T N 0.149 114.575 114.554 -0.213 0.000 3.087 580 T HA 0.500 4.845 4.350 -0.007 0.000 0.351 580 T C -0.608 173.932 174.700 -0.267 0.000 1.520 580 T CA -0.083 61.859 62.100 -0.264 0.000 1.111 580 T CB 0.383 69.096 68.868 -0.259 0.000 1.353 580 T HN 1.516 nan 8.240 nan 0.000 0.481 581 H N 2.339 121.076 119.070 -0.556 0.000 2.655 581 H HA -0.223 4.329 4.556 -0.007 0.000 0.313 581 H C 1.384 176.293 175.328 -0.700 0.000 1.141 581 H CA 2.711 58.328 56.048 -0.718 0.000 1.138 581 H CB -1.785 27.346 29.762 -1.051 0.000 1.446 581 H HN 1.384 nan 8.280 nan 0.000 0.415 582 T N -6.455 107.857 114.554 -0.403 0.000 7.776 582 T HA -0.275 4.071 4.350 -0.007 0.000 0.302 582 T C 0.368 174.884 174.700 -0.308 0.000 2.093 582 T CA 0.811 62.702 62.100 -0.348 0.000 3.360 582 T CB -2.038 66.620 68.868 -0.351 0.000 1.793 582 T HN 0.428 nan 8.240 nan 0.000 1.076 583 V N 2.628 122.378 119.914 -0.275 0.000 2.498 583 V HA 0.706 4.822 4.120 -0.007 0.000 0.279 583 V C 0.369 176.370 176.094 -0.155 0.000 1.048 583 V CA -0.162 62.021 62.300 -0.195 0.000 0.967 583 V CB 1.481 33.225 31.823 -0.133 0.000 0.988 583 V HN 0.645 nan 8.190 nan 0.000 0.473 584 N N 2.684 121.296 118.700 -0.145 0.000 2.607 584 N HA 0.158 4.894 4.740 -0.007 0.000 0.271 584 N C 0.460 175.904 175.510 -0.111 0.000 1.142 584 N CA 0.095 53.091 53.050 -0.090 0.000 0.810 584 N CB 1.919 40.376 38.487 -0.051 0.000 1.306 584 N HN 0.714 nan 8.380 nan 0.000 0.536 585 T N -1.518 112.979 114.554 -0.095 0.000 3.107 585 T HA 0.158 4.504 4.350 -0.007 0.000 0.249 585 T C 0.545 175.228 174.700 -0.029 0.000 1.096 585 T CA 0.415 62.434 62.100 -0.135 0.000 1.012 585 T CB 0.297 69.103 68.868 -0.104 0.000 0.977 585 T HN 0.214 nan 8.240 nan 0.000 0.527 586 D N 1.710 122.112 120.400 0.003 0.000 2.262 586 D HA 0.018 4.654 4.640 -0.007 0.000 0.212 586 D C 1.265 177.552 176.300 -0.021 0.000 0.964 586 D CA 0.347 54.355 54.000 0.014 0.000 0.875 586 D CB 0.040 40.862 40.800 0.037 0.000 0.996 586 D HN 0.723 nan 8.370 nan 0.000 0.497 587 Q N 1.640 121.443 119.800 0.005 0.000 2.421 587 Q HA 0.274 4.610 4.340 -0.007 0.000 0.255 587 Q C -0.122 175.912 176.000 0.057 0.000 1.013 587 Q CA -0.150 55.653 55.803 0.000 0.000 0.895 587 Q CB 0.903 29.669 28.738 0.047 0.000 1.271 587 Q HN 0.068 nan 8.270 nan 0.000 0.460 588 R N -0.007 120.512 120.500 0.031 0.000 2.825 588 R HA 0.464 4.800 4.340 -0.007 0.000 0.274 588 R C -1.867 174.558 176.300 0.209 0.000 1.026 588 R CA -1.082 55.108 56.100 0.150 0.000 0.867 588 R CB 1.116 31.547 30.300 0.218 0.000 1.268 588 R HN 0.821 nan 8.270 nan 0.000 0.491 589 R N 1.963 122.622 120.500 0.264 0.000 2.686 589 R HA 0.617 4.952 4.340 -0.007 0.000 0.286 589 R C -1.239 175.232 176.300 0.284 0.000 0.969 589 R CA -0.750 55.529 56.100 0.298 0.000 0.898 589 R CB 1.810 32.237 30.300 0.213 0.000 1.183 589 R HN 0.698 nan 8.270 nan 0.000 0.456 590 I N 5.341 126.078 120.570 0.279 0.000 2.418 590 I HA 0.377 4.543 4.170 -0.007 0.000 0.287 590 I C -2.222 173.923 176.117 0.046 0.000 1.008 590 I CA -2.657 58.717 61.300 0.123 0.000 1.104 590 I CB 2.425 40.427 38.000 0.002 0.000 1.264 590 I HN 0.488 nan 8.210 nan 0.000 0.438 591 P HA 0.310 nan 4.420 nan 0.000 0.280 591 P C -0.959 176.308 177.300 -0.054 0.000 1.244 591 P CA -0.193 62.903 63.100 -0.005 0.000 0.784 591 P CB 0.756 32.469 31.700 0.022 0.000 0.913 592 L N 2.177 123.333 121.223 -0.112 0.000 2.334 592 L HA 0.560 4.896 4.340 -0.007 0.000 0.272 592 L C 0.845 177.680 176.870 -0.059 0.000 1.020 592 L CA -0.672 54.082 54.840 -0.143 0.000 0.812 592 L CB 1.658 43.481 42.059 -0.393 0.000 1.264 592 L HN 0.351 nan 8.230 nan 0.000 0.439 593 T N 0.508 115.067 114.554 0.009 0.000 2.767 593 T HA 0.650 4.995 4.350 -0.007 0.000 0.284 593 T C -0.496 174.266 174.700 0.103 0.000 0.973 593 T CA -0.685 61.440 62.100 0.042 0.000 0.996 593 T CB 0.641 69.534 68.868 0.042 0.000 0.927 593 T HN 0.296 nan 8.240 nan 0.000 0.456 594 L N 2.989 124.272 121.223 0.101 0.000 2.322 594 L HA 0.495 4.831 4.340 -0.007 0.000 0.279 594 L C 0.588 177.568 176.870 0.184 0.000 1.036 594 L CA -0.831 54.118 54.840 0.182 0.000 0.807 594 L CB 1.674 43.826 42.059 0.156 0.000 1.226 594 L HN 0.674 nan 8.230 nan 0.000 0.433 595 T N 1.706 116.382 114.554 0.204 0.000 2.749 595 T HA 0.160 4.505 4.350 -0.007 0.000 0.287 595 T C -0.056 174.740 174.700 0.159 0.000 0.970 595 T CA -0.367 61.814 62.100 0.136 0.000 0.980 595 T CB 0.463 69.377 68.868 0.077 0.000 0.924 595 T HN 0.381 nan 8.240 nan 0.000 0.456 596 N N 3.051 121.813 118.700 0.103 0.000 2.415 596 N HA 0.127 4.863 4.740 -0.007 0.000 0.246 596 N C 0.599 176.031 175.510 -0.131 0.000 1.078 596 N CA -0.189 52.831 53.050 -0.051 0.000 0.942 596 N CB 0.156 38.644 38.487 0.003 0.000 1.140 596 N HN 0.515 nan 8.380 nan 0.000 0.501 597 N N 2.161 120.727 118.700 -0.223 0.000 2.461 597 N HA 0.110 4.846 4.740 -0.007 0.000 0.188 597 N C 0.403 175.811 175.510 -0.171 0.000 1.134 597 N CA 0.197 53.151 53.050 -0.160 0.000 0.878 597 N CB 0.073 38.474 38.487 -0.144 0.000 0.972 597 N HN 0.727 nan 8.380 nan 0.000 0.456 598 G N -0.194 108.471 108.800 -0.225 0.000 2.731 598 G HA2 0.011 3.966 3.960 -0.007 0.000 0.686 598 G HA3 0.011 3.966 3.960 -0.007 0.000 0.686 598 G C 0.547 175.336 174.900 -0.186 0.000 1.395 598 G CA -0.579 44.420 45.100 -0.168 0.000 0.870 598 G HN 0.490 nan 8.290 nan 0.000 0.591 599 G N -0.001 108.717 108.800 -0.136 0.000 2.221 599 G HA2 -0.108 3.848 3.960 -0.007 0.000 0.265 599 G HA3 -0.108 3.848 3.960 -0.007 0.000 0.265 599 G C 0.586 175.423 174.900 -0.105 0.000 1.041 599 G CA 1.092 46.133 45.100 -0.098 0.000 0.807 599 G HN 2.390 nan 8.290 nan 0.000 0.502 600 N N -1.747 116.850 118.700 -0.171 0.000 2.758 600 N HA -0.192 4.544 4.740 -0.007 0.000 0.248 600 N C 0.056 175.493 175.510 -0.121 0.000 1.076 600 N CA 0.788 53.789 53.050 -0.081 0.000 0.696 600 N CB -0.942 37.590 38.487 0.075 0.000 0.979 600 N HN 0.875 nan 8.380 nan 0.000 0.550 601 S N 0.186 115.635 115.700 -0.419 0.000 2.500 601 S HA 0.764 5.230 4.470 -0.007 0.000 0.301 601 S C -1.291 173.000 174.600 -0.514 0.000 1.092 601 S CA -0.453 57.604 58.200 -0.239 0.000 1.030 601 S CB 0.986 64.097 63.200 -0.147 0.000 1.031 601 S HN 0.273 nan 8.310 nan 0.000 0.483 602 Y N 0.884 121.197 120.300 0.021 0.000 2.571 602 Y HA 0.612 5.157 4.550 -0.008 0.000 0.341 602 Y C 0.105 176.016 175.900 0.017 0.000 1.076 602 Y CA -0.854 57.271 58.100 0.042 0.000 1.029 602 Y CB 2.065 40.578 38.460 0.090 0.000 1.308 602 Y HN 0.576 nan 8.280 nan 0.000 0.461 603 S N 1.737 117.548 115.700 0.185 0.000 2.599 603 S HA 0.877 5.343 4.470 -0.007 0.000 0.287 603 S C -1.648 173.016 174.600 0.107 0.000 1.105 603 S CA -0.816 57.374 58.200 -0.016 0.000 0.899 603 S CB 1.766 64.935 63.200 -0.052 0.000 1.100 603 S HN 0.526 nan 8.310 nan 0.000 0.482 604 F N -0.540 119.427 119.950 0.028 0.000 2.678 604 F HA 0.617 5.138 4.527 -0.009 0.000 0.308 604 F C -0.998 174.792 175.800 -0.017 0.000 1.118 604 F CA -0.979 57.024 58.000 0.006 0.000 0.959 604 F CB 1.270 40.267 39.000 -0.005 0.000 1.305 604 F HN 0.455 nan 8.300 nan 0.000 0.443 605 Q N 1.998 121.909 119.800 0.185 0.000 2.256 605 Q HA 0.655 4.991 4.340 -0.007 0.000 0.257 605 Q C -1.262 174.849 176.000 0.185 0.000 0.936 605 Q CA -1.002 54.855 55.803 0.090 0.000 0.903 605 Q CB 2.370 31.131 28.738 0.039 0.000 1.263 605 Q HN 0.761 nan 8.270 nan 0.000 0.440 606 V N 5.388 125.365 119.914 0.105 0.000 2.649 606 V HA 0.223 4.339 4.120 -0.007 0.000 0.292 606 V C -2.129 173.944 176.094 -0.034 0.000 1.055 606 V CA -1.529 60.783 62.300 0.020 0.000 1.023 606 V CB 0.940 32.736 31.823 -0.046 0.000 0.992 606 V HN 0.793 nan 8.190 nan 0.000 0.480 607 P HA 0.032 nan 4.420 nan 0.000 0.265 607 P C 0.668 177.928 177.300 -0.068 0.000 1.187 607 P CA 0.204 63.267 63.100 -0.062 0.000 0.766 607 P CB 0.458 32.117 31.700 -0.070 0.000 0.820 608 S N 0.226 115.892 115.700 -0.057 0.000 2.522 608 S HA -0.042 4.424 4.470 -0.007 0.000 0.227 608 S C 0.704 175.264 174.600 -0.067 0.000 0.986 608 S CA 0.348 58.515 58.200 -0.056 0.000 0.929 608 S CB -0.388 62.784 63.200 -0.046 0.000 0.769 608 S HN 0.411 nan 8.310 nan 0.000 0.529 609 D N 2.553 122.901 120.400 -0.086 0.000 2.313 609 D HA 0.245 4.881 4.640 -0.007 0.000 0.239 609 D C 1.010 177.255 176.300 -0.093 0.000 1.142 609 D CA 0.050 53.982 54.000 -0.113 0.000 0.847 609 D CB 1.618 42.311 40.800 -0.178 0.000 1.082 609 D HN 0.293 nan 8.370 nan 0.000 0.480 610 S N 1.759 117.423 115.700 -0.060 0.000 2.555 610 S HA -0.009 4.456 4.470 -0.007 0.000 0.230 610 S C 1.735 176.343 174.600 0.013 0.000 0.978 610 S CA 0.442 58.638 58.200 -0.007 0.000 0.934 610 S CB 0.167 63.372 63.200 0.009 0.000 0.766 610 S HN 0.463 nan 8.310 nan 0.000 0.533 611 G N 0.762 109.515 108.800 -0.079 0.000 2.603 611 G HA2 0.134 4.090 3.960 -0.007 0.000 0.214 611 G HA3 0.134 4.090 3.960 -0.007 0.000 0.214 611 G C 1.156 176.000 174.900 -0.093 0.000 1.140 611 G CA 0.570 45.617 45.100 -0.089 0.000 0.800 611 G HN 0.458 nan 8.290 nan 0.000 0.533 612 V N 0.984 120.808 119.914 -0.150 0.000 2.326 612 V HA 0.276 4.392 4.120 -0.007 0.000 0.238 612 V C 2.098 178.300 176.094 0.179 0.000 1.038 612 V CA 1.358 63.651 62.300 -0.011 0.000 1.032 612 V CB -0.369 31.400 31.823 -0.089 0.000 0.675 612 V HN 0.301 nan 8.190 nan 0.000 0.467 613 A N 1.112 123.977 122.820 0.074 0.000 3.056 613 A HA 0.403 4.719 4.320 -0.007 0.000 0.274 613 A C 0.185 177.922 177.584 0.255 0.000 1.661 613 A CA -0.138 51.928 52.037 0.049 0.000 1.363 613 A CB -1.001 17.880 19.000 -0.200 0.000 1.139 613 A HN 0.465 nan 8.150 nan 0.000 0.598 614 L N 2.805 124.329 121.223 0.501 0.000 2.578 614 L HA 0.080 4.416 4.340 -0.007 0.000 0.279 614 L C -1.637 175.514 176.870 0.469 0.000 1.227 614 L CA -1.030 54.054 54.840 0.407 0.000 0.900 614 L CB 0.623 42.907 42.059 0.375 0.000 1.144 614 L HN 0.393 nan 8.230 nan 0.000 0.496 615 P HA 0.210 nan 4.420 nan 0.000 0.268 615 P C 0.121 177.560 177.300 0.231 0.000 1.208 615 P CA 0.197 63.437 63.100 0.233 0.000 0.777 615 P CB 1.052 32.818 31.700 0.109 0.000 0.875 616 G N 0.621 109.526 108.800 0.176 0.000 2.278 616 G HA2 0.035 3.991 3.960 -0.007 0.000 0.265 616 G HA3 0.035 3.991 3.960 -0.007 0.000 0.265 616 G C -1.839 173.099 174.900 0.063 0.000 1.329 616 G CA -0.842 44.282 45.100 0.040 0.000 1.017 616 G HN 0.313 nan 8.290 nan 0.000 0.472 617 Y N -0.436 119.981 120.300 0.195 0.000 2.310 617 Y HA 0.680 5.227 4.550 -0.006 0.000 0.326 617 Y C 0.106 176.245 175.900 0.399 0.000 1.151 617 Y CA 0.197 58.471 58.100 0.290 0.000 1.195 617 Y CB 1.390 39.868 38.460 0.030 0.000 1.210 617 Y HN 0.606 nan 8.280 nan 0.000 0.483 618 W N 2.344 123.950 121.300 0.508 0.000 3.031 618 W HA 0.665 5.319 4.660 -0.010 0.000 0.337 618 W C -1.151 175.500 176.519 0.220 0.000 1.187 618 W CA -1.038 56.495 57.345 0.312 0.000 1.166 618 W CB 1.327 30.889 29.460 0.171 0.000 1.437 618 W HN 0.199 nan 8.180 nan 0.000 0.551 619 M N 2.823 122.528 119.600 0.175 0.000 2.238 619 M HA 0.396 4.872 4.480 -0.007 0.000 0.350 619 M C -0.875 175.387 176.300 -0.064 0.000 1.138 619 M CA -1.059 54.178 55.300 -0.107 0.000 1.040 619 M CB 1.201 33.578 32.600 -0.372 0.000 1.639 619 M HN 0.235 nan 8.290 nan 0.000 0.451 620 L N 4.458 125.569 121.223 -0.185 0.000 2.265 620 L HA 0.599 4.935 4.340 -0.007 0.000 0.289 620 L C -1.804 174.857 176.870 -0.348 0.000 1.033 620 L CA 0.247 54.997 54.840 -0.150 0.000 0.814 620 L CB 0.261 42.301 42.059 -0.032 0.000 1.203 620 L HN 0.441 nan 8.230 nan 0.000 0.423 621 F N 4.753 124.657 119.950 -0.078 0.000 2.469 621 F HA 0.669 5.188 4.527 -0.013 0.000 0.332 621 F C 0.087 175.804 175.800 -0.138 0.000 1.103 621 F CA -0.699 57.238 58.000 -0.104 0.000 0.979 621 F CB 2.043 40.966 39.000 -0.129 0.000 1.137 621 F HN 0.389 nan 8.300 nan 0.000 0.463 622 V N 0.961 120.900 119.914 0.041 0.000 2.815 622 V HA 0.786 4.902 4.120 -0.007 0.000 0.314 622 V C -0.605 175.455 176.094 -0.058 0.000 1.064 622 V CA -0.902 61.365 62.300 -0.055 0.000 0.952 622 V CB 1.875 33.639 31.823 -0.099 0.000 1.020 622 V HN 0.739 nan 8.190 nan 0.000 0.439 623 M N 4.183 123.722 119.600 -0.100 0.000 2.465 623 M HA 0.534 5.010 4.480 -0.007 0.000 0.316 623 M C -0.291 175.951 176.300 -0.096 0.000 1.121 623 M CA -0.275 54.958 55.300 -0.111 0.000 0.934 623 M CB 1.929 34.450 32.600 -0.131 0.000 1.692 623 M HN 1.039 nan 8.290 nan 0.000 0.444 624 N N 0.096 118.750 118.700 -0.076 0.000 2.448 624 N HA 0.326 5.062 4.740 -0.007 0.000 0.274 624 N C 0.515 175.999 175.510 -0.044 0.000 1.239 624 N CA -0.244 52.775 53.050 -0.051 0.000 0.982 624 N CB 0.110 38.577 38.487 -0.033 0.000 1.199 624 N HN 0.632 nan 8.380 nan 0.000 0.576 625 S N -1.933 113.753 115.700 -0.025 0.000 2.442 625 S HA -0.100 4.365 4.470 -0.007 0.000 0.236 625 S C 1.732 176.319 174.600 -0.022 0.000 1.007 625 S CA 0.639 58.827 58.200 -0.020 0.000 0.965 625 S CB -0.937 62.259 63.200 -0.007 0.000 0.773 625 S HN 0.774 nan 8.310 nan 0.000 0.504 626 A N 1.253 124.061 122.820 -0.021 0.000 2.121 626 A HA 0.443 4.759 4.320 -0.007 0.000 0.218 626 A C 1.985 179.555 177.584 -0.024 0.000 1.154 626 A CA 1.056 53.083 52.037 -0.017 0.000 0.679 626 A CB -1.176 17.816 19.000 -0.012 0.000 0.795 626 A HN 1.541 nan 8.150 nan 0.000 0.458 627 G N -2.404 106.371 108.800 -0.042 0.000 2.176 627 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.232 627 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.232 627 G C 0.116 174.959 174.900 -0.094 0.000 0.986 627 G CA 0.012 45.076 45.100 -0.060 0.000 0.643 627 G HN 0.817 nan 8.290 nan 0.000 0.522 628 V N 3.360 123.227 119.914 -0.078 0.000 2.488 628 V HA 0.476 4.592 4.120 -0.007 0.000 0.277 628 V C -1.180 174.824 176.094 -0.150 0.000 1.046 628 V CA -1.109 61.132 62.300 -0.098 0.000 0.986 628 V CB 1.373 33.166 31.823 -0.050 0.000 0.989 628 V HN 0.272 nan 8.190 nan 0.000 0.475 629 P HA 0.270 nan 4.420 nan 0.000 0.284 629 P C -0.237 177.038 177.300 -0.042 0.000 1.258 629 P CA -0.341 62.648 63.100 -0.186 0.000 0.824 629 P CB 1.426 32.883 31.700 -0.406 0.000 1.038 630 S N 1.167 116.889 115.700 0.037 0.000 2.617 630 S HA 0.305 4.771 4.470 -0.007 0.000 0.259 630 S C 0.765 175.430 174.600 0.108 0.000 1.301 630 S CA -0.641 57.583 58.200 0.040 0.000 0.984 630 S CB -0.118 63.086 63.200 0.007 0.000 0.954 630 S HN 0.474 nan 8.310 nan 0.000 0.572 631 V N -1.223 118.709 119.914 0.030 0.000 2.953 631 V HA 0.774 4.890 4.120 -0.007 0.000 0.304 631 V C 0.617 176.594 176.094 -0.196 0.000 1.073 631 V CA -0.679 61.626 62.300 0.008 0.000 1.064 631 V CB -0.202 31.616 31.823 -0.008 0.000 1.047 631 V HN 1.258 nan 8.190 nan 0.000 0.478 632 A N 3.096 125.655 122.820 -0.436 0.000 2.346 632 A HA 0.631 4.947 4.320 -0.007 0.000 0.252 632 A C 0.525 177.917 177.584 -0.320 0.000 1.089 632 A CA -0.177 51.404 52.037 -0.760 0.000 0.797 632 A CB 0.120 18.512 19.000 -1.013 0.000 1.047 632 A HN 1.097 nan 8.150 nan 0.000 0.494 633 S N -0.159 115.395 115.700 -0.242 0.000 2.509 633 S HA 0.527 4.993 4.470 -0.007 0.000 0.297 633 S C -0.150 174.448 174.600 -0.003 0.000 1.118 633 S CA -0.397 57.758 58.200 -0.074 0.000 1.074 633 S CB 1.412 64.604 63.200 -0.013 0.000 1.038 633 S HN 0.712 nan 8.310 nan 0.000 0.498 634 T N 4.123 118.732 114.554 0.090 0.000 2.743 634 T HA 0.443 4.789 4.350 -0.007 0.000 0.293 634 T C -0.308 174.539 174.700 0.246 0.000 0.945 634 T CA -0.343 61.898 62.100 0.235 0.000 1.030 634 T CB 0.058 69.053 68.868 0.212 0.000 0.912 634 T HN 0.306 nan 8.240 nan 0.000 0.483 635 I N 2.957 123.717 120.570 0.317 0.000 2.474 635 I HA 0.436 4.602 4.170 -0.007 0.000 0.294 635 I C 0.334 176.640 176.117 0.314 0.000 1.005 635 I CA -0.909 60.545 61.300 0.258 0.000 1.113 635 I CB 1.880 40.005 38.000 0.208 0.000 1.289 635 I HN 0.488 nan 8.210 nan 0.000 0.436 636 R N 4.432 125.037 120.500 0.176 0.000 2.254 636 R HA 0.600 4.936 4.340 -0.007 0.000 0.318 636 R C -1.295 175.012 176.300 0.011 0.000 1.031 636 R CA -0.406 55.675 56.100 -0.032 0.000 0.905 636 R CB 1.250 31.428 30.300 -0.202 0.000 1.050 636 R HN 0.437 nan 8.270 nan 0.000 0.456 637 V N 4.770 124.712 119.914 0.046 0.000 2.347 637 V HA 0.280 4.395 4.120 -0.007 0.000 0.280 637 V C 0.314 176.416 176.094 0.013 0.000 1.021 637 V CA -0.501 61.807 62.300 0.013 0.000 0.847 637 V CB 1.366 33.157 31.823 -0.054 0.000 0.990 637 V HN 0.986 nan 8.190 nan 0.000 0.444 638 T N 2.315 116.859 114.554 -0.017 0.000 2.940 638 T HA 0.724 5.070 4.350 -0.007 0.000 0.288 638 T C -0.317 174.379 174.700 -0.007 0.000 1.045 638 T CA -0.878 61.213 62.100 -0.015 0.000 1.018 638 T CB 1.851 70.700 68.868 -0.032 0.000 1.151 638 T HN 0.577 nan 8.240 nan 0.000 0.529 639 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 639 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 639 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 639 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 639 Q HN 0.000 nan 8.270 nan 0.000 0.481