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 1s2n_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNAIWGLDRI DQRNLPLDRN YNANFDGFGV TAYVIDTGVN NNHEEFGGRS DATA SEQUENCE VSGYDFVDND ADSSDcNGHG THVAGTIGGS QYGVAKNVNI VGVRVLScSG DATA SEQUENCE SGTTSGVISG VDWVAQNASG PSVANMSLGG GQSTALDSAV QGAIQSGVSF DATA SEQUENCE MLAAGNSNAD AcNTSPARVP SGVTVGSTTS SDSRSSFSNW GScVDLFAPG DATA SEQUENCE SQIKSAWYDG GYKTISGTSM ATPHVAGVAA LYLQENNGLT PLQLTGLLNS DATA SEQUENCE RASENKVSDT RGTTNKLLYS LAD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 N N 1.121 119.847 118.700 0.042 0.000 2.622 3 N HA 0.370 5.127 4.740 0.028 0.000 0.304 3 N C -0.496 175.058 175.510 0.073 0.000 1.844 3 N CA 0.057 53.138 53.050 0.051 0.000 0.886 3 N CB 1.043 39.551 38.487 0.035 0.000 1.366 3 N HN 0.755 nan 8.380 nan 0.000 0.491 4 A N 1.305 124.180 122.820 0.091 0.000 2.440 4 A HA 0.340 4.676 4.320 0.028 0.000 0.251 4 A C 0.987 178.644 177.584 0.122 0.000 1.089 4 A CA -0.466 51.637 52.037 0.110 0.000 0.779 4 A CB -0.026 19.059 19.000 0.142 0.000 1.022 4 A HN 0.536 nan 8.150 nan 0.000 0.492 5 I N 0.485 121.131 120.570 0.126 0.000 2.938 5 I HA 0.039 4.225 4.170 0.028 0.000 0.285 5 I C 1.348 177.525 176.117 0.100 0.000 1.182 5 I CA -0.633 60.738 61.300 0.119 0.000 1.388 5 I CB 0.471 38.515 38.000 0.074 0.000 1.390 5 I HN 0.989 nan 8.210 nan 0.000 0.600 6 W N 4.046 125.376 121.300 0.049 0.000 2.363 6 W HA -0.040 4.630 4.660 0.016 0.000 0.296 6 W C 1.506 178.055 176.519 0.049 0.000 1.212 6 W CA 1.024 58.396 57.345 0.045 0.000 1.260 6 W CB -1.358 28.118 29.460 0.027 0.000 1.131 6 W HN 0.718 nan 8.180 nan 0.000 0.530 7 G N 2.138 110.345 108.800 -0.987 0.000 2.404 7 G HA2 -0.192 3.785 3.960 0.028 0.000 0.215 7 G HA3 -0.192 3.785 3.960 0.028 0.000 0.215 7 G C 1.840 176.518 174.900 -0.369 0.000 1.174 7 G CA 1.401 45.829 45.100 -1.120 0.000 0.780 7 G HN 0.282 nan 8.290 nan 0.000 0.537 8 L N 0.425 121.514 121.223 -0.224 0.000 2.046 8 L HA -0.063 4.294 4.340 0.028 0.000 0.208 8 L C 2.550 179.382 176.870 -0.064 0.000 1.077 8 L CA 1.287 55.930 54.840 -0.327 0.000 0.747 8 L CB -0.442 41.293 42.059 -0.541 0.000 0.896 8 L HN 0.146 nan 8.230 nan 0.000 0.432 9 D N 0.365 120.789 120.400 0.041 0.000 2.149 9 D HA -0.237 4.420 4.640 0.028 0.000 0.198 9 D C 2.261 178.670 176.300 0.183 0.000 0.990 9 D CA 1.253 55.352 54.000 0.164 0.000 0.839 9 D CB 0.135 41.044 40.800 0.181 0.000 0.948 9 D HN 0.006 nan 8.370 nan 0.000 0.460 10 R N 0.484 121.075 120.500 0.151 0.000 2.093 10 R HA 0.069 4.426 4.340 0.028 0.000 0.224 10 R C 2.323 178.734 176.300 0.185 0.000 1.101 10 R CA 1.000 57.218 56.100 0.196 0.000 0.979 10 R CB -0.648 29.802 30.300 0.251 0.000 0.877 10 R HN 0.445 nan 8.270 nan 0.000 0.441 11 I N -0.942 119.711 120.570 0.139 0.000 3.291 11 I HA 0.076 4.263 4.170 0.028 0.000 0.279 11 I C 0.499 176.711 176.117 0.158 0.000 1.294 11 I CA 1.052 62.451 61.300 0.165 0.000 1.428 11 I CB -0.245 37.819 38.000 0.106 0.000 1.070 11 I HN 0.031 nan 8.210 nan 0.000 0.478 12 D N 1.467 121.979 120.400 0.187 0.000 2.340 12 D HA 0.007 4.663 4.640 0.028 0.000 0.217 12 D C 0.382 176.814 176.300 0.220 0.000 1.081 12 D CA -0.100 53.944 54.000 0.073 0.000 0.842 12 D CB 0.134 41.001 40.800 0.111 0.000 0.934 12 D HN 0.747 nan 8.370 nan 0.000 0.511 13 Q N -1.391 118.635 119.800 0.375 0.000 2.501 13 Q HA 0.490 4.847 4.340 0.028 0.000 0.288 13 Q C 0.125 176.321 176.000 0.326 0.000 1.051 13 Q CA -1.050 54.981 55.803 0.379 0.000 0.788 13 Q CB 1.484 30.351 28.738 0.215 0.000 1.469 13 Q HN -0.323 nan 8.270 nan 0.000 0.416 14 R N 0.265 120.856 120.500 0.152 0.000 2.066 14 R HA 0.257 4.613 4.340 0.028 0.000 0.224 14 R C 0.063 176.396 176.300 0.055 0.000 1.122 14 R CA 0.825 56.938 56.100 0.022 0.000 0.974 14 R CB -0.249 30.014 30.300 -0.062 0.000 0.871 14 R HN 0.635 nan 8.270 nan 0.000 0.435 15 N N 0.416 119.154 118.700 0.063 0.000 2.328 15 N HA 0.299 5.056 4.740 0.028 0.000 0.299 15 N C -0.319 175.230 175.510 0.065 0.000 1.179 15 N CA -0.601 52.480 53.050 0.051 0.000 0.793 15 N CB 2.041 40.547 38.487 0.031 0.000 1.366 15 N HN -0.113 nan 8.380 nan 0.000 0.493 16 L N 1.631 122.884 121.223 0.051 0.000 2.467 16 L HA 0.259 4.616 4.340 0.028 0.000 0.270 16 L C -1.524 175.367 176.870 0.034 0.000 1.205 16 L CA -1.152 53.715 54.840 0.045 0.000 0.828 16 L CB -0.223 41.850 42.059 0.022 0.000 1.101 16 L HN 0.335 nan 8.230 nan 0.000 0.479 17 P HA 0.303 nan 4.420 nan 0.000 0.278 17 P C -0.728 176.610 177.300 0.063 0.000 1.258 17 P CA -0.700 62.423 63.100 0.039 0.000 0.811 17 P CB 0.798 32.515 31.700 0.027 0.000 1.063 18 L N 1.452 122.720 121.223 0.075 0.000 2.483 18 L HA 0.066 4.423 4.340 0.028 0.000 0.275 18 L C 1.306 178.228 176.870 0.087 0.000 1.220 18 L CA 0.351 55.254 54.840 0.105 0.000 0.833 18 L CB 0.007 42.144 42.059 0.130 0.000 1.102 18 L HN 0.528 nan 8.230 nan 0.000 0.490 19 D N 1.401 121.858 120.400 0.096 0.000 2.479 19 D HA 0.024 4.681 4.640 0.028 0.000 0.218 19 D C 0.521 176.868 176.300 0.078 0.000 1.177 19 D CA -0.419 53.627 54.000 0.077 0.000 0.830 19 D CB 0.347 41.189 40.800 0.070 0.000 1.014 19 D HN 0.411 nan 8.370 nan 0.000 0.503 20 R N -0.102 120.456 120.500 0.096 0.000 3.875 20 R HA -0.134 4.222 4.340 0.028 0.000 0.321 20 R C -0.763 175.594 176.300 0.096 0.000 1.196 20 R CA 0.508 56.665 56.100 0.095 0.000 0.868 20 R CB -2.857 27.486 30.300 0.072 0.000 1.333 20 R HN 0.402 nan 8.270 nan 0.000 0.522 21 N N 0.238 119.003 118.700 0.108 0.000 2.284 21 N HA 0.226 4.983 4.740 0.028 0.000 0.300 21 N C -1.304 174.310 175.510 0.173 0.000 1.047 21 N CA -0.470 52.643 53.050 0.106 0.000 0.821 21 N CB 1.576 40.102 38.487 0.065 0.000 1.337 21 N HN 0.024 nan 8.380 nan 0.000 0.482 22 Y N 1.849 122.163 120.300 0.024 0.000 2.402 22 Y HA 0.379 4.941 4.550 0.021 0.000 0.332 22 Y C -0.829 175.074 175.900 0.004 0.000 0.960 22 Y CA -0.912 57.198 58.100 0.017 0.000 1.228 22 Y CB 0.197 38.663 38.460 0.011 0.000 1.120 22 Y HN 0.412 nan 8.280 nan 0.000 0.491 23 N N 3.842 122.298 118.700 -0.407 0.000 2.498 23 N HA 0.766 5.523 4.740 0.028 0.000 0.287 23 N C -1.346 173.775 175.510 -0.649 0.000 1.097 23 N CA -0.331 52.474 53.050 -0.409 0.000 0.973 23 N CB 1.363 39.741 38.487 -0.182 0.000 1.153 23 N HN 0.676 nan 8.380 nan 0.000 0.472 24 A N 1.376 123.918 122.820 -0.464 0.000 2.459 24 A HA 0.414 4.751 4.320 0.028 0.000 0.296 24 A C -0.477 176.982 177.584 -0.209 0.000 1.039 24 A CA -0.803 51.029 52.037 -0.342 0.000 0.698 24 A CB 0.882 19.667 19.000 -0.358 0.000 1.261 24 A HN 0.873 nan 8.150 nan 0.000 0.405 25 N N 0.029 118.628 118.700 -0.168 0.000 2.325 25 N HA 0.338 5.095 4.740 0.028 0.000 0.182 25 N C -0.782 174.331 175.510 -0.661 0.000 1.088 25 N CA 0.652 53.482 53.050 -0.366 0.000 0.879 25 N CB 0.313 38.581 38.487 -0.366 0.000 0.983 25 N HN 0.609 nan 8.380 nan 0.000 0.471 26 F N -0.516 119.431 119.950 -0.004 0.000 2.629 26 F HA 0.278 4.822 4.527 0.028 0.000 0.316 26 F C -0.369 175.460 175.800 0.047 0.000 1.081 26 F CA -1.167 56.854 58.000 0.036 0.000 0.954 26 F CB 1.586 40.628 39.000 0.070 0.000 1.337 26 F HN -0.088 nan 8.300 nan 0.000 0.474 27 D N -1.325 119.244 120.400 0.280 0.000 2.556 27 D HA 0.237 4.893 4.640 0.028 0.000 0.237 27 D C 1.119 177.541 176.300 0.204 0.000 1.296 27 D CA 0.205 54.326 54.000 0.203 0.000 0.807 27 D CB 0.450 41.336 40.800 0.144 0.000 1.084 27 D HN 0.847 nan 8.370 nan 0.000 0.510 28 G N 0.821 109.753 108.800 0.220 0.000 2.225 28 G HA2 -0.326 3.650 3.960 0.028 0.000 0.267 28 G HA3 -0.326 3.650 3.960 0.028 0.000 0.267 28 G C -0.097 174.897 174.900 0.155 0.000 1.024 28 G CA 0.040 45.228 45.100 0.147 0.000 0.784 28 G HN 0.449 nan 8.290 nan 0.000 0.507 29 F N 0.815 120.812 119.950 0.078 0.000 2.538 29 F HA 0.423 4.966 4.527 0.028 0.000 0.371 29 F C 1.466 177.293 175.800 0.046 0.000 1.087 29 F CA 1.214 59.248 58.000 0.057 0.000 1.250 29 F CB 0.685 39.724 39.000 0.065 0.000 1.110 29 F HN 1.017 nan 8.300 nan 0.000 0.570 30 G N 3.669 112.092 108.800 -0.629 0.000 2.175 30 G HA2 -0.151 3.826 3.960 0.028 0.000 0.244 30 G HA3 -0.151 3.826 3.960 0.028 0.000 0.244 30 G C -0.403 174.372 174.900 -0.208 0.000 0.982 30 G CA 0.037 44.863 45.100 -0.457 0.000 0.641 30 G HN 1.469 nan 8.290 nan 0.000 0.527 31 V N -0.846 118.979 119.914 -0.149 0.000 3.019 31 V HA 0.978 5.115 4.120 0.028 0.000 0.317 31 V C -0.263 175.759 176.094 -0.120 0.000 1.094 31 V CA 0.274 62.519 62.300 -0.092 0.000 1.000 31 V CB 2.373 34.171 31.823 -0.042 0.000 1.060 31 V HN 0.524 nan 8.190 nan 0.000 0.443 32 T N 3.943 118.425 114.554 -0.120 0.000 2.840 32 T HA 0.762 5.129 4.350 0.028 0.000 0.287 32 T C -0.330 174.214 174.700 -0.260 0.000 0.991 32 T CA 0.155 62.113 62.100 -0.237 0.000 0.964 32 T CB 1.258 69.941 68.868 -0.309 0.000 0.954 32 T HN 1.324 nan 8.240 nan 0.000 0.438 33 A N 3.312 125.966 122.820 -0.277 0.000 2.252 33 A HA 0.633 4.970 4.320 0.028 0.000 0.309 33 A C -0.921 176.476 177.584 -0.311 0.000 1.285 33 A CA -0.517 51.397 52.037 -0.204 0.000 0.900 33 A CB -0.070 18.854 19.000 -0.128 0.000 1.157 33 A HN 0.842 nan 8.150 nan 0.000 0.536 34 Y N 2.223 122.484 120.300 -0.066 0.000 2.452 34 Y HA 0.336 4.903 4.550 0.028 0.000 0.348 34 Y C 0.274 176.135 175.900 -0.065 0.000 0.985 34 Y CA -0.168 57.915 58.100 -0.029 0.000 1.214 34 Y CB 1.085 39.559 38.460 0.022 0.000 1.136 34 Y HN 0.366 nan 8.280 nan 0.000 0.523 35 V N 6.483 126.422 119.914 0.042 0.000 2.320 35 V HA 0.188 4.325 4.120 0.028 0.000 0.265 35 V C 0.171 176.292 176.094 0.045 0.000 1.048 35 V CA -0.601 61.708 62.300 0.015 0.000 0.865 35 V CB 0.011 31.817 31.823 -0.029 0.000 1.043 35 V HN 0.591 nan 8.190 nan 0.000 0.474 36 I N 5.305 125.911 120.570 0.059 0.000 2.269 36 I HA 0.414 4.601 4.170 0.028 0.000 0.293 36 I C 0.328 176.481 176.117 0.060 0.000 1.106 36 I CA 0.560 61.907 61.300 0.078 0.000 1.248 36 I CB 0.075 38.144 38.000 0.114 0.000 1.444 36 I HN 0.648 nan 8.210 nan 0.000 0.497 37 D N 2.168 122.592 120.400 0.039 0.000 3.831 37 D HA 0.092 4.749 4.640 0.028 0.000 0.327 37 D C 0.755 177.055 176.300 -0.000 0.000 1.505 37 D CA 0.006 54.024 54.000 0.030 0.000 0.976 37 D CB 1.247 42.076 40.800 0.049 0.000 1.421 37 D HN 0.317 nan 8.370 nan 0.000 0.624 38 T N -0.697 113.849 114.554 -0.013 0.000 3.252 38 T HA 0.486 4.852 4.350 0.028 0.000 0.250 38 T C 0.977 175.631 174.700 -0.077 0.000 1.123 38 T CA 0.906 62.973 62.100 -0.056 0.000 1.006 38 T CB -0.294 68.527 68.868 -0.078 0.000 0.992 38 T HN 0.822 nan 8.240 nan 0.000 0.547 39 G N 0.054 108.818 108.800 -0.061 0.000 2.566 39 G HA2 0.167 4.144 3.960 0.028 0.000 0.599 39 G HA3 0.167 4.144 3.960 0.028 0.000 0.599 39 G C -0.912 173.949 174.900 -0.064 0.000 1.292 39 G CA -0.406 44.645 45.100 -0.080 0.000 0.922 39 G HN 1.365 nan 8.290 nan 0.000 0.514 40 V N -0.663 119.207 119.914 -0.073 0.000 2.932 40 V HA 0.754 4.890 4.120 0.028 0.000 0.307 40 V C 0.171 176.256 176.094 -0.014 0.000 1.147 40 V CA -0.157 62.115 62.300 -0.046 0.000 0.951 40 V CB 1.830 33.581 31.823 -0.120 0.000 1.031 40 V HN 1.358 nan 8.190 nan 0.000 0.426 41 N N 4.402 123.155 118.700 0.089 0.000 2.406 41 N HA 0.152 4.909 4.740 0.028 0.000 0.269 41 N C 0.783 176.419 175.510 0.209 0.000 1.210 41 N CA 0.306 53.443 53.050 0.145 0.000 0.966 41 N CB 0.182 38.794 38.487 0.209 0.000 1.293 41 N HN 0.826 nan 8.380 nan 0.000 0.491 42 N N 2.586 121.334 118.700 0.080 0.000 2.223 42 N HA -0.154 4.603 4.740 0.028 0.000 0.185 42 N C 0.559 176.172 175.510 0.172 0.000 1.016 42 N CA 1.166 54.252 53.050 0.058 0.000 0.863 42 N CB 0.016 38.497 38.487 -0.010 0.000 0.983 42 N HN 0.620 nan 8.380 nan 0.000 0.429 43 N N -0.247 118.540 118.700 0.145 0.000 2.461 43 N HA -0.071 4.686 4.740 0.028 0.000 0.188 43 N C -0.016 175.571 175.510 0.129 0.000 1.134 43 N CA -0.105 53.012 53.050 0.112 0.000 0.878 43 N CB 0.104 38.619 38.487 0.047 0.000 0.972 43 N HN 0.295 nan 8.380 nan 0.000 0.456 44 H N 2.265 121.416 119.070 0.135 0.000 2.972 44 H HA -0.069 4.504 4.556 0.027 0.000 0.343 44 H C 1.074 176.371 175.328 -0.052 0.000 1.054 44 H CA 0.846 56.893 56.048 -0.000 0.000 1.412 44 H CB 0.872 30.587 29.762 -0.079 0.000 1.385 44 H HN 0.398 nan 8.280 nan 0.000 0.600 45 E N 3.186 123.260 120.200 -0.210 0.000 2.268 45 E HA -0.153 4.214 4.350 0.028 0.000 0.195 45 E C 0.898 177.509 176.600 0.018 0.000 0.995 45 E CA 0.698 57.060 56.400 -0.064 0.000 0.836 45 E CB 0.106 29.741 29.700 -0.108 0.000 0.763 45 E HN 0.573 nan 8.360 nan 0.000 0.491 46 E N 0.075 120.313 120.200 0.062 0.000 2.265 46 E HA -0.115 4.252 4.350 0.028 0.000 0.196 46 E C 1.225 177.674 176.600 -0.252 0.000 0.996 46 E CA 0.777 57.076 56.400 -0.168 0.000 0.832 46 E CB -0.060 29.397 29.700 -0.404 0.000 0.756 46 E HN 0.429 nan 8.360 nan 0.000 0.491 47 F N -0.346 119.672 119.950 0.114 0.000 2.714 47 F HA 0.257 4.801 4.527 0.029 0.000 0.294 47 F C 1.683 177.511 175.800 0.046 0.000 1.120 47 F CA 0.387 58.421 58.000 0.058 0.000 1.398 47 F CB -0.326 38.700 39.000 0.044 0.000 1.120 47 F HN -0.040 nan 8.300 nan 0.000 0.589 48 G N 0.726 109.635 108.800 0.183 0.000 2.390 48 G HA2 -0.023 3.954 3.960 0.028 0.000 0.299 48 G HA3 -0.023 3.954 3.960 0.028 0.000 0.299 48 G C 1.318 176.287 174.900 0.116 0.000 1.002 48 G CA 0.541 45.712 45.100 0.117 0.000 0.979 48 G HN 1.225 nan 8.290 nan 0.000 0.513 49 G N -1.598 107.282 108.800 0.133 0.000 2.143 49 G HA2 -0.288 3.689 3.960 0.028 0.000 0.249 49 G HA3 -0.288 3.689 3.960 0.028 0.000 0.249 49 G C 0.881 175.823 174.900 0.070 0.000 0.981 49 G CA 1.044 46.197 45.100 0.090 0.000 0.665 49 G HN 0.991 nan 8.290 nan 0.000 0.528 50 R N -0.028 120.527 120.500 0.092 0.000 2.312 50 R HA 0.365 4.722 4.340 0.028 0.000 0.205 50 R C 1.204 177.458 176.300 -0.076 0.000 0.904 50 R CA 0.747 56.866 56.100 0.032 0.000 1.052 50 R CB 0.578 30.922 30.300 0.074 0.000 1.014 50 R HN 0.282 nan 8.270 nan 0.000 0.503 51 S N 0.838 116.458 115.700 -0.132 0.000 2.462 51 S HA 0.481 4.967 4.470 0.028 0.000 0.294 51 S C -0.279 174.227 174.600 -0.157 0.000 1.144 51 S CA -0.723 57.296 58.200 -0.301 0.000 1.088 51 S CB 0.931 63.724 63.200 -0.677 0.000 1.009 51 S HN 0.088 nan 8.310 nan 0.000 0.484 52 V N 2.219 122.048 119.914 -0.143 0.000 3.102 52 V HA 0.751 4.887 4.120 0.028 0.000 0.312 52 V C 0.113 176.157 176.094 -0.084 0.000 1.135 52 V CA -0.912 61.339 62.300 -0.080 0.000 1.022 52 V CB 1.390 33.191 31.823 -0.036 0.000 1.056 52 V HN 0.715 nan 8.190 nan 0.000 0.436 53 S N 0.864 116.526 115.700 -0.063 0.000 2.585 53 S HA 0.623 5.110 4.470 0.028 0.000 0.273 53 S C 0.883 175.459 174.600 -0.040 0.000 1.339 53 S CA 0.363 58.513 58.200 -0.083 0.000 1.028 53 S CB 1.221 64.361 63.200 -0.099 0.000 0.906 53 S HN 1.324 nan 8.310 nan 0.000 0.528 54 G N 0.174 108.900 108.800 -0.124 0.000 2.531 54 G HA2 0.370 4.347 3.960 0.028 0.000 0.210 54 G HA3 0.370 4.347 3.960 0.028 0.000 0.210 54 G C -0.889 173.772 174.900 -0.398 0.000 1.547 54 G CA 0.265 45.255 45.100 -0.183 0.000 0.740 54 G HN 0.577 nan 8.290 nan 0.000 0.611 55 Y N -0.243 119.529 120.300 -0.879 0.000 2.638 55 Y HA 0.534 5.101 4.550 0.028 0.000 0.335 55 Y C -2.150 173.337 175.900 -0.687 0.000 1.155 55 Y CA -1.281 56.313 58.100 -0.842 0.000 1.046 55 Y CB 2.511 40.194 38.460 -1.295 0.000 1.303 55 Y HN 0.198 nan 8.280 nan 0.000 0.460 56 D N 2.567 122.260 120.400 -1.178 0.000 2.454 56 D HA 0.233 4.890 4.640 0.028 0.000 0.247 56 D C -0.666 175.243 176.300 -0.652 0.000 1.129 56 D CA -0.178 53.401 54.000 -0.702 0.000 0.877 56 D CB 0.222 40.685 40.800 -0.561 0.000 1.082 56 D HN 0.405 nan 8.370 nan 0.000 0.537 57 F N 2.152 122.053 119.950 -0.082 0.000 2.797 57 F HA 0.046 4.590 4.527 0.027 0.000 0.302 57 F C 2.056 177.850 175.800 -0.010 0.000 1.130 57 F CA -0.061 57.968 58.000 0.047 0.000 1.387 57 F CB 0.291 39.339 39.000 0.080 0.000 1.107 57 F HN 0.278 nan 8.300 nan 0.000 0.577 58 V N -0.597 119.350 119.914 0.055 0.000 2.302 58 V HA -0.164 3.973 4.120 0.028 0.000 0.243 58 V C 1.442 177.521 176.094 -0.024 0.000 1.036 58 V CA 1.700 64.007 62.300 0.011 0.000 1.020 58 V CB -0.202 31.603 31.823 -0.030 0.000 0.657 58 V HN 0.150 nan 8.190 nan 0.000 0.453 59 D N -0.839 119.507 120.400 -0.089 0.000 2.398 59 D HA 0.101 4.757 4.640 0.028 0.000 0.210 59 D C 0.090 176.316 176.300 -0.123 0.000 1.094 59 D CA 0.004 53.944 54.000 -0.100 0.000 0.839 59 D CB -0.024 40.701 40.800 -0.125 0.000 0.963 59 D HN 0.285 nan 8.370 nan 0.000 0.506 60 N N 2.719 121.326 118.700 -0.154 0.000 2.696 60 N HA -0.167 4.590 4.740 0.028 0.000 0.256 60 N C -0.857 174.497 175.510 -0.261 0.000 1.031 60 N CA 1.258 54.225 53.050 -0.137 0.000 0.730 60 N CB -0.861 37.653 38.487 0.045 0.000 0.894 60 N HN 0.487 nan 8.380 nan 0.000 0.544 61 D N -2.687 117.373 120.400 -0.567 0.000 2.636 61 D HA 0.711 5.368 4.640 0.028 0.000 0.275 61 D C 0.546 176.379 176.300 -0.777 0.000 1.130 61 D CA -0.352 53.360 54.000 -0.480 0.000 1.031 61 D CB 0.224 40.856 40.800 -0.280 0.000 1.451 61 D HN -0.081 nan 8.370 nan 0.000 0.505 62 A N -0.878 121.697 122.820 -0.408 0.000 2.275 62 A HA 0.146 4.483 4.320 0.028 0.000 0.212 62 A C 0.322 177.746 177.584 -0.267 0.000 1.201 62 A CA 0.155 52.008 52.037 -0.305 0.000 0.843 62 A CB -0.376 18.571 19.000 -0.088 0.000 0.873 62 A HN 0.459 nan 8.150 nan 0.000 0.492 63 D N 0.658 120.890 120.400 -0.280 0.000 2.454 63 D HA 0.217 4.873 4.640 0.028 0.000 0.225 63 D C 0.458 176.618 176.300 -0.233 0.000 1.081 63 D CA 0.120 53.999 54.000 -0.203 0.000 0.864 63 D CB 0.919 41.630 40.800 -0.148 0.000 1.040 63 D HN 0.138 nan 8.370 nan 0.000 0.517 64 S N 1.523 117.091 115.700 -0.221 0.000 2.767 64 S HA 0.154 4.640 4.470 0.028 0.000 0.253 64 S C 0.548 175.060 174.600 -0.146 0.000 1.082 64 S CA -0.663 57.412 58.200 -0.210 0.000 1.148 64 S CB -0.300 62.769 63.200 -0.218 0.000 0.808 64 S HN 0.164 nan 8.310 nan 0.000 0.466 65 S N 2.436 118.061 115.700 -0.125 0.000 2.568 65 S HA 0.144 4.631 4.470 0.028 0.000 0.282 65 S C -0.034 174.508 174.600 -0.097 0.000 1.338 65 S CA -0.166 57.982 58.200 -0.087 0.000 1.045 65 S CB 0.427 63.586 63.200 -0.068 0.000 0.873 65 S HN 0.647 nan 8.310 nan 0.000 0.516 66 D N 0.347 120.701 120.400 -0.076 0.000 2.249 66 D HA 0.320 4.976 4.640 0.028 0.000 0.246 66 D C 0.391 176.583 176.300 -0.181 0.000 1.114 66 D CA -0.760 53.170 54.000 -0.117 0.000 0.854 66 D CB 0.591 41.343 40.800 -0.080 0.000 1.132 66 D HN 0.581 nan 8.370 nan 0.000 0.461 67 c N 2.948 121.361 118.600 -0.313 0.000 3.115 67 c HA 0.440 5.027 4.570 0.028 0.000 0.277 67 c C 1.045 174.643 174.090 -0.821 0.000 1.460 67 c CA -0.819 55.191 56.329 -0.532 0.000 1.789 67 c CB -1.043 41.285 42.510 -0.304 0.000 2.674 67 c HN 0.666 nan 8.230 nan 0.000 0.582 68 N N 0.864 119.140 118.700 -0.707 0.000 2.612 68 N HA 0.264 5.020 4.740 0.028 0.000 0.224 68 N C 1.574 176.691 175.510 -0.654 0.000 1.051 68 N CA 1.486 54.201 53.050 -0.558 0.000 0.889 68 N CB 1.097 39.438 38.487 -0.243 0.000 1.449 68 N HN 0.640 nan 8.380 nan 0.000 0.442 69 G N 0.478 108.870 108.800 -0.679 0.000 2.391 69 G HA2 -0.193 3.783 3.960 0.028 0.000 0.204 69 G HA3 -0.193 3.783 3.960 0.028 0.000 0.204 69 G C 0.923 175.469 174.900 -0.589 0.000 1.012 69 G CA 0.263 44.575 45.100 -1.314 0.000 0.651 69 G HN 0.422 nan 8.290 nan 0.000 0.494 70 H N 0.768 119.699 119.070 -0.232 0.000 2.293 70 H HA -0.076 4.497 4.556 0.029 0.000 0.300 70 H C 2.910 178.290 175.328 0.088 0.000 1.082 70 H CA 2.046 58.134 56.048 0.067 0.000 1.308 70 H CB -0.345 29.447 29.762 0.050 0.000 1.375 70 H HN 0.460 nan 8.280 nan 0.000 0.495 71 G N -0.539 108.337 108.800 0.128 0.000 2.443 71 G HA2 -0.207 3.770 3.960 0.028 0.000 0.219 71 G HA3 -0.207 3.770 3.960 0.028 0.000 0.219 71 G C 1.719 176.666 174.900 0.079 0.000 1.131 71 G CA 1.174 46.323 45.100 0.083 0.000 0.775 71 G HN 0.328 nan 8.290 nan 0.000 0.547 72 T N -0.507 114.087 114.554 0.066 0.000 2.812 72 T HA -0.062 4.305 4.350 0.028 0.000 0.264 72 T C 1.998 176.793 174.700 0.159 0.000 1.042 72 T CA 0.944 63.113 62.100 0.114 0.000 1.140 72 T CB -0.328 68.568 68.868 0.047 0.000 0.870 72 T HN 0.367 nan 8.240 nan 0.000 0.445 73 H N 0.849 119.981 119.070 0.103 0.000 2.321 73 H HA -0.070 4.503 4.556 0.028 0.000 0.300 73 H C 2.507 177.887 175.328 0.087 0.000 1.087 73 H CA 2.019 58.148 56.048 0.135 0.000 1.319 73 H CB -0.271 29.618 29.762 0.212 0.000 1.379 73 H HN 0.306 nan 8.280 nan 0.000 0.501 74 V N -0.143 119.901 119.914 0.217 0.000 2.548 74 V HA -0.019 4.117 4.120 0.028 0.000 0.249 74 V C 2.476 178.613 176.094 0.072 0.000 1.055 74 V CA 1.598 63.978 62.300 0.133 0.000 1.065 74 V CB -1.001 30.904 31.823 0.137 0.000 0.681 74 V HN 0.429 nan 8.190 nan 0.000 0.462 75 A N 0.870 123.751 122.820 0.101 0.000 1.969 75 A HA 0.130 4.467 4.320 0.028 0.000 0.218 75 A C 2.331 180.073 177.584 0.264 0.000 1.169 75 A CA 1.597 53.703 52.037 0.115 0.000 0.635 75 A CB -1.310 17.720 19.000 0.050 0.000 0.810 75 A HN 0.745 nan 8.150 nan 0.000 0.445 76 G N -1.445 107.468 108.800 0.189 0.000 2.421 76 G HA2 -0.048 3.929 3.960 0.028 0.000 0.217 76 G HA3 -0.048 3.929 3.960 0.028 0.000 0.217 76 G C 1.479 176.350 174.900 -0.048 0.000 1.143 76 G CA 1.463 46.577 45.100 0.023 0.000 0.784 76 G HN 0.414 nan 8.290 nan 0.000 0.541 77 T N 1.105 115.596 114.554 -0.106 0.000 2.904 77 T HA 0.061 4.427 4.350 0.028 0.000 0.267 77 T C 2.357 176.932 174.700 -0.208 0.000 1.059 77 T CA 0.467 62.430 62.100 -0.227 0.000 1.137 77 T CB -0.046 68.657 68.868 -0.276 0.000 0.879 77 T HN 0.235 nan 8.240 nan 0.000 0.467 78 I N 0.451 120.967 120.570 -0.090 0.000 2.233 78 I HA 0.029 4.215 4.170 0.028 0.000 0.243 78 I C 2.257 178.362 176.117 -0.019 0.000 1.093 78 I CA 1.309 62.571 61.300 -0.063 0.000 1.380 78 I CB -0.037 37.944 38.000 -0.033 0.000 1.067 78 I HN 0.322 nan 8.210 nan 0.000 0.413 79 G N -0.062 108.771 108.800 0.055 0.000 4.165 79 G HA2 0.291 4.268 3.960 0.028 0.000 0.287 79 G HA3 0.291 4.268 3.960 0.028 0.000 0.287 79 G C 0.442 175.431 174.900 0.148 0.000 1.019 79 G CA -0.001 45.163 45.100 0.107 0.000 0.806 79 G HN 0.361 nan 8.290 nan 0.000 0.447 80 G N 0.345 109.184 108.800 0.065 0.000 2.441 80 G HA2 0.341 4.318 3.960 0.028 0.000 0.243 80 G HA3 0.341 4.318 3.960 0.028 0.000 0.243 80 G C 1.064 175.937 174.900 -0.045 0.000 1.281 80 G CA 0.659 45.733 45.100 -0.043 0.000 0.854 80 G HN 0.188 nan 8.290 nan 0.000 0.560 81 S N 0.838 116.499 115.700 -0.065 0.000 2.356 81 S HA -0.187 4.300 4.470 0.028 0.000 0.223 81 S C 2.207 176.722 174.600 -0.141 0.000 1.032 81 S CA 2.122 60.284 58.200 -0.062 0.000 1.005 81 S CB -0.183 62.986 63.200 -0.051 0.000 0.867 81 S HN 0.652 nan 8.310 nan 0.000 0.449 82 Q N -0.289 119.330 119.800 -0.302 0.000 2.089 82 Q HA 0.134 4.491 4.340 0.028 0.000 0.195 82 Q C 0.622 176.286 176.000 -0.561 0.000 0.963 82 Q CA 1.504 56.967 55.803 -0.567 0.000 0.834 82 Q CB -0.211 27.900 28.738 -1.044 0.000 0.906 82 Q HN 0.799 nan 8.270 nan 0.000 0.452 83 Y N -0.707 119.528 120.300 -0.109 0.000 2.658 83 Y HA 0.538 5.103 4.550 0.024 0.000 0.276 83 Y C 0.535 176.309 175.900 -0.210 0.000 1.167 83 Y CA -0.544 57.459 58.100 -0.161 0.000 1.230 83 Y CB 0.855 39.215 38.460 -0.168 0.000 1.144 83 Y HN 0.076 nan 8.280 nan 0.000 0.529 84 G N -0.659 108.084 108.800 -0.094 0.000 2.511 84 G HA2 0.422 4.399 3.960 0.028 0.000 0.318 84 G HA3 0.422 4.399 3.960 0.028 0.000 0.318 84 G C 0.263 175.063 174.900 -0.168 0.000 1.210 84 G CA -0.435 44.589 45.100 -0.127 0.000 0.969 84 G HN -0.018 nan 8.290 nan 0.000 0.484 85 V N 0.716 120.523 119.914 -0.178 0.000 2.379 85 V HA 0.205 4.342 4.120 0.028 0.000 0.243 85 V C 1.752 177.917 176.094 0.117 0.000 1.035 85 V CA 1.803 64.020 62.300 -0.138 0.000 1.035 85 V CB -0.166 31.574 31.823 -0.138 0.000 0.673 85 V HN 0.824 nan 8.190 nan 0.000 0.457 86 A N -0.186 122.676 122.820 0.071 0.000 2.511 86 A HA 0.431 4.768 4.320 0.028 0.000 0.340 86 A C 0.703 178.350 177.584 0.104 0.000 1.396 86 A CA -0.425 51.678 52.037 0.110 0.000 0.887 86 A CB 0.226 19.271 19.000 0.075 0.000 1.145 86 A HN 0.382 nan 8.150 nan 0.000 0.497 87 K N 0.704 121.177 120.400 0.121 0.000 2.525 87 K HA 0.013 4.349 4.320 0.028 0.000 0.192 87 K C 0.215 176.881 176.600 0.110 0.000 1.029 87 K CA 0.772 57.118 56.287 0.099 0.000 1.029 87 K CB 0.058 32.609 32.500 0.085 0.000 0.814 87 K HN 0.679 nan 8.250 nan 0.000 0.503 88 N N -0.201 118.581 118.700 0.137 0.000 2.377 88 N HA 0.075 4.832 4.740 0.028 0.000 0.259 88 N C -1.031 174.575 175.510 0.161 0.000 1.332 88 N CA -0.163 52.992 53.050 0.176 0.000 0.877 88 N CB 1.203 39.833 38.487 0.240 0.000 1.299 88 N HN -0.171 nan 8.380 nan 0.000 0.501 89 V N 1.169 121.142 119.914 0.098 0.000 3.096 89 V HA 0.080 4.217 4.120 0.028 0.000 0.306 89 V C 0.291 176.376 176.094 -0.014 0.000 1.088 89 V CA -0.217 62.099 62.300 0.027 0.000 1.129 89 V CB 0.710 32.538 31.823 0.007 0.000 1.014 89 V HN 0.350 nan 8.190 nan 0.000 0.486 90 N N 3.018 121.665 118.700 -0.088 0.000 2.456 90 N HA 0.435 5.191 4.740 0.028 0.000 0.288 90 N C -0.869 174.522 175.510 -0.199 0.000 1.059 90 N CA -0.455 52.515 53.050 -0.134 0.000 0.946 90 N CB 1.673 40.063 38.487 -0.162 0.000 1.150 90 N HN 0.339 nan 8.380 nan 0.000 0.479 91 I N 1.872 122.300 120.570 -0.236 0.000 2.441 91 I HA 0.356 4.542 4.170 0.028 0.000 0.295 91 I C -0.170 175.765 176.117 -0.304 0.000 0.994 91 I CA -0.781 60.334 61.300 -0.309 0.000 1.144 91 I CB 1.682 39.413 38.000 -0.448 0.000 1.314 91 I HN 0.044 nan 8.210 nan 0.000 0.445 92 V N 4.739 124.466 119.914 -0.312 0.000 2.409 92 V HA 0.480 4.617 4.120 0.028 0.000 0.290 92 V C 0.567 176.604 176.094 -0.094 0.000 1.017 92 V CA -0.704 61.483 62.300 -0.189 0.000 0.841 92 V CB 1.773 33.486 31.823 -0.184 0.000 1.003 92 V HN 0.930 nan 8.190 nan 0.000 0.426 93 G N 3.264 111.997 108.800 -0.112 0.000 2.380 93 G HA2 0.443 4.420 3.960 0.028 0.000 0.262 93 G HA3 0.443 4.420 3.960 0.028 0.000 0.262 93 G C -0.686 174.152 174.900 -0.103 0.000 1.243 93 G CA -0.128 44.910 45.100 -0.103 0.000 0.865 93 G HN 0.550 nan 8.290 nan 0.000 0.513 94 V N 4.297 124.179 119.914 -0.054 0.000 2.357 94 V HA 0.311 4.447 4.120 0.028 0.000 0.281 94 V C 0.403 176.486 176.094 -0.019 0.000 1.015 94 V CA -0.872 61.380 62.300 -0.079 0.000 0.827 94 V CB 1.052 32.894 31.823 0.031 0.000 1.018 94 V HN 0.823 nan 8.190 nan 0.000 0.432 95 R N 4.163 124.619 120.500 -0.073 0.000 2.248 95 R HA 0.332 4.689 4.340 0.028 0.000 0.337 95 R C 0.648 176.969 176.300 0.034 0.000 1.085 95 R CA 0.204 56.274 56.100 -0.050 0.000 0.934 95 R CB 0.985 31.210 30.300 -0.125 0.000 1.034 95 R HN 0.645 nan 8.270 nan 0.000 0.465 96 V N 2.612 122.557 119.914 0.051 0.000 3.556 96 V HA 0.331 4.467 4.120 0.028 0.000 0.287 96 V C 0.028 176.136 176.094 0.024 0.000 1.422 96 V CA -0.135 62.211 62.300 0.075 0.000 1.038 96 V CB 0.016 31.884 31.823 0.075 0.000 0.850 96 V HN 0.438 nan 8.190 nan 0.000 0.437 97 L N 1.980 123.199 121.223 -0.008 0.000 2.342 97 L HA 0.706 5.063 4.340 0.028 0.000 0.271 97 L C 0.707 177.543 176.870 -0.057 0.000 1.008 97 L CA -0.249 54.571 54.840 -0.034 0.000 0.818 97 L CB 2.161 44.191 42.059 -0.047 0.000 1.296 97 L HN 0.333 nan 8.230 nan 0.000 0.427 98 S N -0.128 115.534 115.700 -0.063 0.000 2.625 98 S HA 0.071 4.558 4.470 0.028 0.000 0.262 98 S C 1.161 175.697 174.600 -0.107 0.000 1.223 98 S CA -0.527 57.627 58.200 -0.078 0.000 0.993 98 S CB 0.716 63.878 63.200 -0.063 0.000 1.051 98 S HN 0.722 nan 8.310 nan 0.000 0.562 99 c N 1.335 119.863 118.600 -0.120 0.000 2.432 99 c HA 0.040 4.627 4.570 0.028 0.000 0.280 99 c C 3.031 177.038 174.090 -0.139 0.000 1.353 99 c CA 0.919 57.151 56.329 -0.163 0.000 1.766 99 c CB -1.849 40.563 42.510 -0.163 0.000 1.924 99 c HN 0.967 nan 8.230 nan 0.000 0.509 100 S N -0.422 115.219 115.700 -0.097 0.000 2.558 100 S HA 0.350 4.836 4.470 0.028 0.000 0.217 100 S C 1.509 176.058 174.600 -0.085 0.000 0.975 100 S CA 1.010 59.166 58.200 -0.073 0.000 0.912 100 S CB -0.154 63.015 63.200 -0.053 0.000 0.776 100 S HN 0.998 nan 8.310 nan 0.000 0.526 101 G N 1.444 110.182 108.800 -0.104 0.000 2.175 101 G HA2 -0.265 3.712 3.960 0.028 0.000 0.244 101 G HA3 -0.265 3.712 3.960 0.028 0.000 0.244 101 G C 0.152 174.996 174.900 -0.093 0.000 0.982 101 G CA 0.060 45.084 45.100 -0.127 0.000 0.641 101 G HN 1.340 nan 8.290 nan 0.000 0.527 102 S N -0.030 115.629 115.700 -0.069 0.000 2.545 102 S HA 0.731 5.218 4.470 0.028 0.000 0.275 102 S C 0.388 174.964 174.600 -0.040 0.000 1.299 102 S CA 0.453 58.623 58.200 -0.050 0.000 1.048 102 S CB 2.164 65.339 63.200 -0.040 0.000 0.938 102 S HN 1.812 nan 8.310 nan 0.000 0.496 103 G N 1.208 109.990 108.800 -0.031 0.000 2.690 103 G HA2 0.644 4.620 3.960 0.028 0.000 0.293 103 G HA3 0.644 4.620 3.960 0.028 0.000 0.293 103 G C -0.482 174.409 174.900 -0.014 0.000 1.399 103 G CA -0.541 44.548 45.100 -0.018 0.000 0.890 103 G HN 0.993 nan 8.290 nan 0.000 0.485 104 T N -2.398 112.152 114.554 -0.007 0.000 2.918 104 T HA 0.446 4.812 4.350 0.028 0.000 0.283 104 T C 1.776 176.468 174.700 -0.013 0.000 1.001 104 T CA 0.610 62.705 62.100 -0.009 0.000 1.041 104 T CB 1.343 70.209 68.868 -0.004 0.000 1.028 104 T HN 0.947 nan 8.240 nan 0.000 0.511 105 T N -1.274 113.270 114.554 -0.017 0.000 2.867 105 T HA -0.114 4.253 4.350 0.028 0.000 0.268 105 T C 2.163 176.843 174.700 -0.033 0.000 1.057 105 T CA 1.354 63.440 62.100 -0.024 0.000 1.136 105 T CB -0.739 68.114 68.868 -0.025 0.000 0.874 105 T HN 0.589 nan 8.240 nan 0.000 0.466 106 S N 1.098 116.780 115.700 -0.029 0.000 2.368 106 S HA 0.072 4.559 4.470 0.028 0.000 0.224 106 S C 2.335 176.901 174.600 -0.056 0.000 1.029 106 S CA 1.399 59.576 58.200 -0.038 0.000 0.988 106 S CB -1.130 62.058 63.200 -0.020 0.000 0.838 106 S HN 0.744 nan 8.310 nan 0.000 0.462 107 G N 0.311 109.094 108.800 -0.028 0.000 2.448 107 G HA2 -0.046 3.931 3.960 0.028 0.000 0.218 107 G HA3 -0.046 3.931 3.960 0.028 0.000 0.218 107 G C 1.408 176.271 174.900 -0.060 0.000 1.135 107 G CA 0.850 45.940 45.100 -0.017 0.000 0.784 107 G HN 0.464 nan 8.290 nan 0.000 0.543 108 V N 0.961 120.851 119.914 -0.041 0.000 2.379 108 V HA -0.067 4.070 4.120 0.028 0.000 0.245 108 V C 2.711 178.765 176.094 -0.067 0.000 1.044 108 V CA 1.104 63.386 62.300 -0.029 0.000 1.036 108 V CB -0.298 31.521 31.823 -0.006 0.000 0.664 108 V HN 0.357 nan 8.190 nan 0.000 0.453 109 I N 0.072 120.587 120.570 -0.091 0.000 2.163 109 I HA -0.248 3.939 4.170 0.028 0.000 0.243 109 I C 2.588 178.588 176.117 -0.194 0.000 1.085 109 I CA 1.674 62.907 61.300 -0.112 0.000 1.347 109 I CB -0.330 37.612 38.000 -0.097 0.000 1.044 109 I HN 0.242 nan 8.210 nan 0.000 0.408 110 S N 0.480 115.981 115.700 -0.332 0.000 2.383 110 S HA -0.142 4.345 4.470 0.028 0.000 0.229 110 S C 2.048 176.107 174.600 -0.902 0.000 1.030 110 S CA 1.370 59.166 58.200 -0.673 0.000 1.002 110 S CB -0.617 62.009 63.200 -0.957 0.000 0.829 110 S HN 0.673 nan 8.310 nan 0.000 0.467 111 G N 0.869 109.312 108.800 -0.596 0.000 2.403 111 G HA2 -0.093 3.883 3.960 0.028 0.000 0.216 111 G HA3 -0.093 3.883 3.960 0.028 0.000 0.216 111 G C 1.411 176.379 174.900 0.114 0.000 1.154 111 G CA 0.718 45.750 45.100 -0.113 0.000 0.784 111 G HN 0.428 nan 8.290 nan 0.000 0.538 112 V N 1.371 121.320 119.914 0.058 0.000 2.307 112 V HA -0.123 4.014 4.120 0.028 0.000 0.245 112 V C 2.533 178.686 176.094 0.098 0.000 1.045 112 V CA 2.068 64.459 62.300 0.153 0.000 1.024 112 V CB -0.385 31.462 31.823 0.039 0.000 0.651 112 V HN 0.231 nan 8.190 nan 0.000 0.449 113 D N -1.192 119.206 120.400 -0.004 0.000 2.144 113 D HA -0.222 4.434 4.640 0.028 0.000 0.199 113 D C 1.700 178.020 176.300 0.033 0.000 0.984 113 D CA 1.308 55.294 54.000 -0.022 0.000 0.834 113 D CB -0.293 40.465 40.800 -0.070 0.000 0.955 113 D HN 0.659 nan 8.370 nan 0.000 0.465 114 W N 1.076 122.328 121.300 -0.081 0.000 2.388 114 W HA -0.173 4.503 4.660 0.027 0.000 0.294 114 W C 2.022 178.515 176.519 -0.043 0.000 1.212 114 W CA 1.027 58.379 57.345 0.012 0.000 1.271 114 W CB -0.115 29.483 29.460 0.231 0.000 1.126 114 W HN -0.238 nan 8.180 nan 0.000 0.535 115 V N 1.148 121.197 119.914 0.224 0.000 2.358 115 V HA -0.282 3.855 4.120 0.028 0.000 0.246 115 V C 2.485 178.411 176.094 -0.279 0.000 1.047 115 V CA 2.022 64.242 62.300 -0.134 0.000 1.035 115 V CB -1.638 30.171 31.823 -0.024 0.000 0.658 115 V HN 0.316 nan 8.190 nan 0.000 0.452 116 A N -0.733 122.031 122.820 -0.093 0.000 1.940 116 A HA -0.294 4.043 4.320 0.028 0.000 0.219 116 A C 2.145 179.620 177.584 -0.182 0.000 1.176 116 A CA 2.017 53.995 52.037 -0.097 0.000 0.631 116 A CB -0.420 18.548 19.000 -0.053 0.000 0.814 116 A HN 0.631 nan 8.150 nan 0.000 0.446 117 Q N -1.417 118.233 119.800 -0.249 0.000 2.331 117 Q HA 0.009 4.366 4.340 0.028 0.000 0.203 117 Q C 1.037 176.805 176.000 -0.387 0.000 0.944 117 Q CA 1.197 56.833 55.803 -0.278 0.000 0.892 117 Q CB 0.090 28.671 28.738 -0.261 0.000 0.983 117 Q HN 0.761 nan 8.270 nan 0.000 0.482 118 N N -0.522 117.828 118.700 -0.583 0.000 2.227 118 N HA 0.182 4.938 4.740 0.028 0.000 0.196 118 N C -0.596 174.678 175.510 -0.392 0.000 1.142 118 N CA 0.051 52.719 53.050 -0.636 0.000 0.887 118 N CB 0.782 38.490 38.487 -1.298 0.000 1.022 118 N HN 0.063 nan 8.380 nan 0.000 0.500 119 A N 0.486 123.071 122.820 -0.391 0.000 2.540 119 A HA 0.299 4.636 4.320 0.028 0.000 0.239 119 A C 1.040 178.587 177.584 -0.061 0.000 1.061 119 A CA 0.202 52.136 52.037 -0.171 0.000 0.758 119 A CB 0.162 19.047 19.000 -0.191 0.000 0.991 119 A HN 0.343 nan 8.150 nan 0.000 0.502 120 S N 2.683 118.399 115.700 0.026 0.000 2.998 120 S HA 0.456 4.943 4.470 0.028 0.000 0.208 120 S C 1.276 175.880 174.600 0.006 0.000 0.876 120 S CA 0.347 58.546 58.200 -0.001 0.000 0.836 120 S CB -0.818 62.383 63.200 0.002 0.000 0.817 120 S HN 1.152 nan 8.310 nan 0.000 0.631 121 G N 2.411 111.221 108.800 0.016 0.000 2.630 121 G HA2 0.554 4.531 3.960 0.028 0.000 0.223 121 G HA3 0.554 4.531 3.960 0.028 0.000 0.223 121 G C -2.859 172.051 174.900 0.017 0.000 1.434 121 G CA -1.558 43.544 45.100 0.003 0.000 1.057 121 G HN 0.319 nan 8.290 nan 0.000 0.570 122 P HA 0.243 nan 4.420 nan 0.000 0.262 122 P C -0.712 176.605 177.300 0.029 0.000 1.199 122 P CA 0.424 63.531 63.100 0.010 0.000 0.763 122 P CB 0.899 32.594 31.700 -0.008 0.000 0.790 123 S N 1.532 117.268 115.700 0.059 0.000 2.569 123 S HA 0.682 5.169 4.470 0.028 0.000 0.280 123 S C -1.074 173.576 174.600 0.083 0.000 1.111 123 S CA -0.708 57.564 58.200 0.120 0.000 0.887 123 S CB 2.178 65.518 63.200 0.233 0.000 1.095 123 S HN 0.301 nan 8.310 nan 0.000 0.476 124 V N 1.392 121.359 119.914 0.088 0.000 2.711 124 V HA 0.797 4.934 4.120 0.028 0.000 0.304 124 V C -0.806 175.258 176.094 -0.050 0.000 1.097 124 V CA -0.434 61.864 62.300 -0.002 0.000 0.906 124 V CB 1.412 33.220 31.823 -0.025 0.000 1.015 124 V HN 1.168 nan 8.190 nan 0.000 0.427 125 A N 5.203 127.838 122.820 -0.308 0.000 2.295 125 A HA 0.783 5.119 4.320 0.028 0.000 0.318 125 A C -0.290 177.068 177.584 -0.377 0.000 1.134 125 A CA -0.613 51.106 52.037 -0.530 0.000 0.827 125 A CB 0.936 18.964 19.000 -1.620 0.000 1.136 125 A HN 0.883 nan 8.150 nan 0.000 0.493 126 N N 1.817 120.392 118.700 -0.209 0.000 2.410 126 N HA 0.416 5.172 4.740 0.028 0.000 0.287 126 N C -1.660 173.848 175.510 -0.004 0.000 1.044 126 N CA -0.196 52.812 53.050 -0.071 0.000 0.881 126 N CB 1.226 39.697 38.487 -0.027 0.000 1.405 126 N HN 0.621 nan 8.380 nan 0.000 0.490 127 M N 2.454 122.087 119.600 0.056 0.000 2.325 127 M HA 0.172 4.668 4.480 0.028 0.000 0.305 127 M C 0.021 176.375 176.300 0.090 0.000 1.047 127 M CA -0.379 54.980 55.300 0.100 0.000 0.981 127 M CB 0.951 33.654 32.600 0.172 0.000 1.307 127 M HN 0.266 nan 8.290 nan 0.000 0.418 128 S N 3.926 119.677 115.700 0.085 0.000 4.069 128 S HA 0.381 4.868 4.470 0.028 0.000 0.192 128 S C -0.392 174.256 174.600 0.081 0.000 1.441 128 S CA -0.375 57.883 58.200 0.098 0.000 0.994 128 S CB -0.935 62.340 63.200 0.126 0.000 1.456 128 S HN 0.560 nan 8.310 nan 0.000 0.458 129 L N -2.171 119.090 121.223 0.063 0.000 2.622 129 L HA 1.072 5.429 4.340 0.028 0.000 0.258 129 L C -0.406 176.482 176.870 0.030 0.000 0.996 129 L CA -0.722 54.139 54.840 0.035 0.000 0.858 129 L CB 1.186 43.259 42.059 0.024 0.000 1.449 129 L HN 0.116 nan 8.230 nan 0.000 0.411 130 G N -1.621 107.186 108.800 0.011 0.000 2.559 130 G HA2 0.853 4.830 3.960 0.028 0.000 0.291 130 G HA3 0.853 4.830 3.960 0.028 0.000 0.291 130 G C -0.965 173.930 174.900 -0.009 0.000 1.424 130 G CA -0.013 45.089 45.100 0.004 0.000 0.786 130 G HN 1.442 nan 8.290 nan 0.000 0.485 131 G N -1.672 107.120 108.800 -0.013 0.000 2.393 131 G HA2 0.659 4.636 3.960 0.028 0.000 0.264 131 G HA3 0.659 4.636 3.960 0.028 0.000 0.264 131 G C 0.221 175.108 174.900 -0.022 0.000 1.221 131 G CA 0.490 45.579 45.100 -0.018 0.000 0.912 131 G HN 1.614 nan 8.290 nan 0.000 0.483 132 G N -0.833 107.954 108.800 -0.021 0.000 2.667 132 G HA2 0.467 4.443 3.960 0.028 0.000 0.250 132 G HA3 0.467 4.443 3.960 0.028 0.000 0.250 132 G C 0.122 175.008 174.900 -0.024 0.000 1.212 132 G CA -0.088 44.998 45.100 -0.023 0.000 0.874 132 G HN 0.689 nan 8.290 nan 0.000 0.561 133 Q N -0.756 119.029 119.800 -0.025 0.000 2.386 133 Q HA 0.372 4.729 4.340 0.028 0.000 0.282 133 Q C 0.092 176.077 176.000 -0.025 0.000 1.050 133 Q CA 0.656 56.444 55.803 -0.026 0.000 0.918 133 Q CB 0.999 29.722 28.738 -0.025 0.000 1.266 133 Q HN 0.403 nan 8.270 nan 0.000 0.423 134 S N 0.124 115.807 115.700 -0.027 0.000 2.382 134 S HA 0.114 4.601 4.470 0.028 0.000 0.228 134 S C 0.471 175.051 174.600 -0.034 0.000 0.996 134 S CA -0.206 57.976 58.200 -0.029 0.000 1.094 134 S CB 0.314 63.497 63.200 -0.029 0.000 1.209 134 S HN 0.757 nan 8.310 nan 0.000 0.420 135 T N 1.809 116.344 114.554 -0.032 0.000 2.833 135 T HA -0.018 4.348 4.350 0.028 0.000 0.269 135 T C 2.029 176.704 174.700 -0.042 0.000 1.054 135 T CA 1.240 63.319 62.100 -0.036 0.000 1.135 135 T CB -0.436 68.414 68.868 -0.031 0.000 0.869 135 T HN 0.727 nan 8.240 nan 0.000 0.466 136 A N 1.435 124.231 122.820 -0.040 0.000 1.902 136 A HA 0.148 4.485 4.320 0.028 0.000 0.217 136 A C 2.300 179.851 177.584 -0.055 0.000 1.181 136 A CA 1.473 53.483 52.037 -0.045 0.000 0.623 136 A CB -0.811 18.165 19.000 -0.040 0.000 0.818 136 A HN 0.458 nan 8.150 nan 0.000 0.443 137 L N 0.127 121.319 121.223 -0.052 0.000 2.044 137 L HA -0.093 4.264 4.340 0.028 0.000 0.205 137 L C 1.617 178.442 176.870 -0.074 0.000 1.075 137 L CA 2.452 57.257 54.840 -0.058 0.000 0.747 137 L CB -0.882 41.151 42.059 -0.043 0.000 0.903 137 L HN 0.315 nan 8.230 nan 0.000 0.435 138 D N -0.773 119.588 120.400 -0.065 0.000 2.133 138 D HA -0.237 4.420 4.640 0.028 0.000 0.192 138 D C 2.375 178.618 176.300 -0.093 0.000 1.001 138 D CA 1.715 55.671 54.000 -0.073 0.000 0.844 138 D CB -0.369 40.397 40.800 -0.056 0.000 0.944 138 D HN 0.415 nan 8.370 nan 0.000 0.447 139 S N -0.590 115.061 115.700 -0.082 0.000 2.402 139 S HA -0.069 4.417 4.470 0.028 0.000 0.229 139 S C 1.933 176.468 174.600 -0.108 0.000 1.021 139 S CA 1.245 59.395 58.200 -0.084 0.000 0.974 139 S CB -0.118 63.043 63.200 -0.065 0.000 0.800 139 S HN 0.273 nan 8.310 nan 0.000 0.484 140 A N 0.551 123.301 122.820 -0.118 0.000 1.929 140 A HA 0.058 4.394 4.320 0.028 0.000 0.216 140 A C 2.248 179.693 177.584 -0.231 0.000 1.176 140 A CA 1.516 53.468 52.037 -0.143 0.000 0.628 140 A CB -0.729 18.199 19.000 -0.120 0.000 0.816 140 A HN 0.444 nan 8.150 nan 0.000 0.444 141 V N -0.170 119.578 119.914 -0.276 0.000 2.453 141 V HA -0.241 3.895 4.120 0.028 0.000 0.247 141 V C 2.626 178.470 176.094 -0.416 0.000 1.048 141 V CA 1.958 63.963 62.300 -0.490 0.000 1.049 141 V CB -0.745 30.853 31.823 -0.375 0.000 0.672 141 V HN 0.705 nan 8.190 nan 0.000 0.457 142 Q N 0.284 119.943 119.800 -0.236 0.000 2.135 142 Q HA -0.187 4.169 4.340 0.028 0.000 0.204 142 Q C 2.190 178.098 176.000 -0.153 0.000 0.981 142 Q CA 1.964 57.670 55.803 -0.162 0.000 0.856 142 Q CB -0.332 28.342 28.738 -0.107 0.000 0.902 142 Q HN 0.680 nan 8.270 nan 0.000 0.425 143 G N -0.227 108.476 108.800 -0.162 0.000 2.430 143 G HA2 -0.108 3.869 3.960 0.028 0.000 0.216 143 G HA3 -0.108 3.869 3.960 0.028 0.000 0.216 143 G C 1.375 176.195 174.900 -0.134 0.000 1.146 143 G CA 0.652 45.676 45.100 -0.126 0.000 0.793 143 G HN 0.448 nan 8.290 nan 0.000 0.537 144 A N 0.680 123.371 122.820 -0.215 0.000 1.929 144 A HA 0.181 4.518 4.320 0.028 0.000 0.216 144 A C 2.319 179.862 177.584 -0.068 0.000 1.176 144 A CA 0.854 52.795 52.037 -0.160 0.000 0.628 144 A CB -0.259 18.571 19.000 -0.283 0.000 0.816 144 A HN 0.343 nan 8.150 nan 0.000 0.444 145 I N -0.810 119.675 120.570 -0.142 0.000 2.315 145 I HA -0.245 3.942 4.170 0.028 0.000 0.248 145 I C 2.640 178.753 176.117 -0.007 0.000 1.117 145 I CA 1.515 62.809 61.300 -0.010 0.000 1.404 145 I CB -0.180 37.800 38.000 -0.034 0.000 1.071 145 I HN 0.326 nan 8.210 nan 0.000 0.419 146 Q N 0.903 120.678 119.800 -0.043 0.000 2.170 146 Q HA -0.181 4.175 4.340 0.028 0.000 0.203 146 Q C 2.289 178.276 176.000 -0.021 0.000 0.976 146 Q CA 1.971 57.755 55.803 -0.030 0.000 0.858 146 Q CB -0.225 28.487 28.738 -0.044 0.000 0.907 146 Q HN 0.561 nan 8.270 nan 0.000 0.433 147 S N -2.056 113.630 115.700 -0.023 0.000 2.515 147 S HA 0.148 4.634 4.470 0.028 0.000 0.231 147 S C 1.264 175.863 174.600 -0.002 0.000 0.987 147 S CA 0.668 58.856 58.200 -0.020 0.000 0.936 147 S CB 0.158 63.339 63.200 -0.032 0.000 0.766 147 S HN 0.606 nan 8.310 nan 0.000 0.528 148 G N -0.406 108.406 108.800 0.019 0.000 2.151 148 G HA2 -0.105 3.871 3.960 0.028 0.000 0.140 148 G HA3 -0.105 3.871 3.960 0.028 0.000 0.140 148 G C -0.286 174.648 174.900 0.057 0.000 1.020 148 G CA -0.228 44.891 45.100 0.031 0.000 0.688 148 G HN 0.657 nan 8.290 nan 0.000 0.500 149 V N 1.550 121.526 119.914 0.103 0.000 2.409 149 V HA 0.631 4.768 4.120 0.028 0.000 0.291 149 V C 0.651 176.891 176.094 0.243 0.000 1.020 149 V CA -0.507 61.881 62.300 0.147 0.000 0.848 149 V CB 1.696 33.617 31.823 0.163 0.000 0.990 149 V HN 0.329 nan 8.190 nan 0.000 0.430 150 S N 4.854 120.647 115.700 0.156 0.000 2.531 150 S HA 0.524 5.011 4.470 0.028 0.000 0.279 150 S C -0.589 174.118 174.600 0.178 0.000 1.305 150 S CA -0.041 58.263 58.200 0.173 0.000 1.058 150 S CB 0.086 63.340 63.200 0.091 0.000 0.899 150 S HN 0.448 nan 8.310 nan 0.000 0.493 151 F N 3.290 123.255 119.950 0.025 0.000 2.402 151 F HA 0.411 4.955 4.527 0.028 0.000 0.355 151 F C 0.236 176.052 175.800 0.027 0.000 1.123 151 F CA -0.923 57.094 58.000 0.029 0.000 1.021 151 F CB 1.012 40.024 39.000 0.019 0.000 1.160 151 F HN 0.290 nan 8.300 nan 0.000 0.451 152 M N 5.909 125.558 119.600 0.081 0.000 2.180 152 M HA 0.431 4.928 4.480 0.028 0.000 0.358 152 M C -0.745 175.616 176.300 0.101 0.000 1.233 152 M CA -0.209 55.135 55.300 0.073 0.000 1.114 152 M CB 0.750 33.366 32.600 0.027 0.000 1.594 152 M HN 0.392 nan 8.290 nan 0.000 0.467 153 L N 2.065 123.346 121.223 0.097 0.000 2.410 153 L HA 0.715 5.072 4.340 0.028 0.000 0.270 153 L C 0.128 177.041 176.870 0.071 0.000 0.983 153 L CA -1.080 53.818 54.840 0.096 0.000 0.822 153 L CB 1.845 43.961 42.059 0.094 0.000 1.285 153 L HN 0.784 nan 8.230 nan 0.000 0.409 154 A N 1.638 124.504 122.820 0.076 0.000 2.425 154 A HA 0.568 4.904 4.320 0.028 0.000 0.249 154 A C 1.126 178.744 177.584 0.056 0.000 1.084 154 A CA 0.439 52.524 52.037 0.079 0.000 0.781 154 A CB 0.918 19.974 19.000 0.094 0.000 1.019 154 A HN 0.981 nan 8.150 nan 0.000 0.490 155 A N 1.973 124.826 122.820 0.055 0.000 1.968 155 A HA 0.468 4.805 4.320 0.028 0.000 0.217 155 A C 1.436 179.030 177.584 0.015 0.000 1.169 155 A CA 1.618 53.667 52.037 0.020 0.000 0.638 155 A CB -0.768 18.238 19.000 0.011 0.000 0.812 155 A HN 2.805 nan 8.150 nan 0.000 0.446 156 G N -1.698 107.138 108.800 0.060 0.000 2.459 156 G HA2 0.080 4.056 3.960 0.028 0.000 0.685 156 G HA3 0.080 4.056 3.960 0.028 0.000 0.685 156 G C -0.860 174.116 174.900 0.127 0.000 1.303 156 G CA -0.201 44.932 45.100 0.055 0.000 0.907 156 G HN 0.263 nan 8.290 nan 0.000 0.632 157 N N -0.073 118.700 118.700 0.121 0.000 2.497 157 N HA 0.272 5.028 4.740 0.028 0.000 0.284 157 N C 0.685 176.301 175.510 0.176 0.000 1.459 157 N CA 0.303 53.484 53.050 0.219 0.000 0.899 157 N CB 1.215 39.747 38.487 0.074 0.000 1.316 157 N HN 0.426 nan 8.380 nan 0.000 0.500 158 S N 0.456 116.224 115.700 0.114 0.000 2.593 158 S HA 0.045 4.531 4.470 0.028 0.000 0.236 158 S C 0.668 175.335 174.600 0.111 0.000 0.991 158 S CA -0.455 57.796 58.200 0.086 0.000 0.963 158 S CB 0.058 63.273 63.200 0.026 0.000 0.865 158 S HN 0.379 nan 8.310 nan 0.000 0.488 159 N N 1.587 120.388 118.700 0.168 0.000 2.727 159 N HA -0.211 4.546 4.740 0.028 0.000 0.249 159 N C -0.357 175.339 175.510 0.309 0.000 1.048 159 N CA 0.819 54.045 53.050 0.295 0.000 0.714 159 N CB -1.370 37.285 38.487 0.280 0.000 0.959 159 N HN 0.659 nan 8.380 nan 0.000 0.544 160 A N -0.718 121.986 122.820 -0.194 0.000 2.483 160 A HA 0.545 4.882 4.320 0.028 0.000 0.286 160 A C -0.767 175.972 177.584 -1.409 0.000 1.207 160 A CA -0.496 51.221 52.037 -0.534 0.000 0.764 160 A CB 0.911 19.771 19.000 -0.235 0.000 1.341 160 A HN 0.236 nan 8.150 nan 0.000 0.428 161 D N 0.700 120.358 120.400 -1.237 0.000 2.371 161 D HA 0.366 5.022 4.640 0.028 0.000 0.256 161 D C 1.180 177.176 176.300 -0.505 0.000 1.193 161 D CA 0.786 54.186 54.000 -1.000 0.000 0.881 161 D CB 1.442 41.940 40.800 -0.503 0.000 1.143 161 D HN 0.540 nan 8.370 nan 0.000 0.473 162 A N 3.395 125.982 122.820 -0.388 0.000 2.168 162 A HA -0.107 4.229 4.320 0.028 0.000 0.215 162 A C 2.212 179.717 177.584 -0.132 0.000 1.152 162 A CA 0.370 52.283 52.037 -0.206 0.000 0.716 162 A CB -0.274 18.643 19.000 -0.139 0.000 0.794 162 A HN 0.744 nan 8.150 nan 0.000 0.465 163 c N 0.328 118.851 118.600 -0.128 0.000 2.472 163 c HA 0.023 4.609 4.570 0.028 0.000 0.278 163 c C 1.685 175.734 174.090 -0.070 0.000 1.447 163 c CA 0.484 56.767 56.329 -0.076 0.000 1.773 163 c CB -1.204 41.275 42.510 -0.052 0.000 1.793 163 c HN 0.613 nan 8.230 nan 0.000 0.544 164 N N 0.309 118.955 118.700 -0.091 0.000 2.270 164 N HA 0.040 4.796 4.740 0.028 0.000 0.198 164 N C 0.078 175.551 175.510 -0.062 0.000 1.117 164 N CA 0.428 53.436 53.050 -0.070 0.000 0.845 164 N CB 0.215 38.656 38.487 -0.076 0.000 0.980 164 N HN 0.392 nan 8.380 nan 0.000 0.486 165 T N 0.093 114.609 114.554 -0.064 0.000 2.856 165 T HA 0.433 4.800 4.350 0.028 0.000 0.283 165 T C -0.189 174.490 174.700 -0.036 0.000 1.008 165 T CA -0.330 61.741 62.100 -0.049 0.000 0.997 165 T CB 1.966 70.802 68.868 -0.053 0.000 0.992 165 T HN -0.185 nan 8.240 nan 0.000 0.454 166 S N 3.582 119.265 115.700 -0.028 0.000 2.501 166 S HA 0.462 4.948 4.470 0.028 0.000 0.301 166 S C -1.764 172.830 174.600 -0.011 0.000 1.096 166 S CA -1.260 56.926 58.200 -0.023 0.000 1.063 166 S CB 1.719 64.903 63.200 -0.026 0.000 1.042 166 S HN 0.542 nan 8.310 nan 0.000 0.494 167 P HA 0.178 nan 4.420 nan 0.000 0.255 167 P C 0.976 178.274 177.300 -0.003 0.000 1.248 167 P CA 0.083 63.179 63.100 -0.007 0.000 0.807 167 P CB -0.041 31.663 31.700 0.007 0.000 1.150 168 A N 2.468 125.288 122.820 -0.001 0.000 1.958 168 A HA -0.238 4.099 4.320 0.028 0.000 0.221 168 A C 2.266 179.840 177.584 -0.016 0.000 1.178 168 A CA 1.916 53.951 52.037 -0.004 0.000 0.642 168 A CB -1.191 17.799 19.000 -0.016 0.000 0.816 168 A HN 0.372 nan 8.150 nan 0.000 0.453 169 R N -0.592 119.893 120.500 -0.026 0.000 2.323 169 R HA 0.189 4.545 4.340 0.028 0.000 0.198 169 R C -0.381 175.904 176.300 -0.024 0.000 0.988 169 R CA 0.300 56.383 56.100 -0.029 0.000 1.041 169 R CB -0.630 29.649 30.300 -0.035 0.000 0.926 169 R HN 0.152 nan 8.270 nan 0.000 0.476 170 V N 3.830 123.729 119.914 -0.024 0.000 2.425 170 V HA 0.050 4.187 4.120 0.028 0.000 0.276 170 V C -1.352 174.731 176.094 -0.018 0.000 1.017 170 V CA -1.062 61.220 62.300 -0.030 0.000 1.062 170 V CB 1.112 32.908 31.823 -0.046 0.000 0.997 170 V HN 0.168 nan 8.190 nan 0.000 0.476 171 P HA -0.151 nan 4.420 nan 0.000 0.215 171 P C 1.777 179.077 177.300 0.000 0.000 1.157 171 P CA 1.667 64.763 63.100 -0.007 0.000 0.874 171 P CB 0.074 31.769 31.700 -0.007 0.000 0.790 172 S N -1.333 114.364 115.700 -0.006 0.000 2.474 172 S HA 0.050 4.537 4.470 0.028 0.000 0.235 172 S C 1.378 175.993 174.600 0.025 0.000 0.997 172 S CA 0.409 58.611 58.200 0.005 0.000 0.949 172 S CB -1.448 61.746 63.200 -0.009 0.000 0.766 172 S HN 0.195 nan 8.310 nan 0.000 0.517 173 G N 0.784 109.599 108.800 0.025 0.000 2.634 173 G HA2 0.460 4.437 3.960 0.028 0.000 0.255 173 G HA3 0.460 4.437 3.960 0.028 0.000 0.255 173 G C -0.735 174.200 174.900 0.058 0.000 1.205 173 G CA -0.566 44.572 45.100 0.064 0.000 0.884 173 G HN 0.272 nan 8.290 nan 0.000 0.549 174 V N 1.165 121.124 119.914 0.075 0.000 2.304 174 V HA 0.262 4.398 4.120 0.028 0.000 0.269 174 V C 0.289 176.408 176.094 0.042 0.000 1.036 174 V CA -0.450 61.881 62.300 0.052 0.000 0.840 174 V CB 0.675 32.531 31.823 0.054 0.000 1.036 174 V HN 0.705 nan 8.190 nan 0.000 0.466 175 T N 4.939 119.503 114.554 0.017 0.000 2.771 175 T HA 0.496 4.863 4.350 0.028 0.000 0.291 175 T C -0.084 174.601 174.700 -0.026 0.000 0.954 175 T CA -0.236 61.866 62.100 0.004 0.000 1.045 175 T CB 1.346 70.207 68.868 -0.012 0.000 0.917 175 T HN 0.325 nan 8.240 nan 0.000 0.484 176 V N 3.184 123.096 119.914 -0.004 0.000 2.409 176 V HA 0.690 4.826 4.120 0.028 0.000 0.291 176 V C 0.833 176.929 176.094 0.004 0.000 1.020 176 V CA -0.871 61.425 62.300 -0.007 0.000 0.848 176 V CB 1.551 33.404 31.823 0.050 0.000 0.990 176 V HN 0.999 nan 8.190 nan 0.000 0.430 177 G N 2.349 111.100 108.800 -0.082 0.000 2.522 177 G HA2 0.547 4.523 3.960 0.028 0.000 0.304 177 G HA3 0.547 4.523 3.960 0.028 0.000 0.304 177 G C -0.408 174.671 174.900 0.298 0.000 1.210 177 G CA -0.361 44.772 45.100 0.055 0.000 0.960 177 G HN 0.729 nan 8.290 nan 0.000 0.497 178 S N -1.306 114.620 115.700 0.377 0.000 2.532 178 S HA 0.791 5.278 4.470 0.028 0.000 0.301 178 S C 0.071 174.790 174.600 0.200 0.000 1.083 178 S CA -0.188 58.188 58.200 0.293 0.000 1.025 178 S CB 1.404 64.782 63.200 0.296 0.000 1.056 178 S HN 1.142 nan 8.310 nan 0.000 0.494 179 T N 0.294 114.954 114.554 0.177 0.000 2.887 179 T HA 0.753 5.120 4.350 0.028 0.000 0.292 179 T C 0.181 174.991 174.700 0.182 0.000 1.087 179 T CA -0.547 61.596 62.100 0.071 0.000 1.009 179 T CB 1.075 69.969 68.868 0.044 0.000 1.203 179 T HN 0.752 nan 8.240 nan 0.000 0.518 180 T N -1.792 112.744 114.554 -0.029 0.000 2.893 180 T HA 0.461 4.827 4.350 0.028 0.000 0.279 180 T C 1.486 175.769 174.700 -0.694 0.000 0.991 180 T CA -0.023 61.907 62.100 -0.283 0.000 0.950 180 T CB 0.897 69.601 68.868 -0.274 0.000 1.223 180 T HN 0.937 nan 8.240 nan 0.000 0.585 181 S N -0.356 114.576 115.700 -1.280 0.000 2.561 181 S HA -0.003 4.483 4.470 0.028 0.000 0.225 181 S C 1.717 176.067 174.600 -0.417 0.000 0.977 181 S CA 0.436 57.970 58.200 -1.109 0.000 0.926 181 S CB -0.835 61.634 63.200 -1.217 0.000 0.769 181 S HN 0.909 nan 8.310 nan 0.000 0.533 182 S N 0.607 116.107 115.700 -0.332 0.000 2.605 182 S HA 0.189 4.675 4.470 0.028 0.000 0.217 182 S C 0.052 174.568 174.600 -0.140 0.000 0.958 182 S CA 0.089 58.175 58.200 -0.189 0.000 0.919 182 S CB -0.433 62.665 63.200 -0.170 0.000 0.780 182 S HN 0.293 nan 8.310 nan 0.000 0.507 183 D N 0.906 121.225 120.400 -0.135 0.000 3.059 183 D HA -0.147 4.510 4.640 0.028 0.000 0.220 183 D C 0.011 176.219 176.300 -0.154 0.000 1.169 183 D CA 1.290 55.230 54.000 -0.099 0.000 0.902 183 D CB -1.728 39.036 40.800 -0.059 0.000 1.116 183 D HN 0.579 nan 8.370 nan 0.000 0.417 184 S N -0.506 115.092 115.700 -0.170 0.000 2.601 184 S HA 0.288 4.775 4.470 0.028 0.000 0.271 184 S C 0.378 174.830 174.600 -0.247 0.000 1.305 184 S CA -0.608 57.476 58.200 -0.194 0.000 1.022 184 S CB 1.330 64.433 63.200 -0.161 0.000 0.940 184 S HN 0.297 nan 8.310 nan 0.000 0.525 185 R N 2.703 123.016 120.500 -0.311 0.000 2.538 185 R HA 0.068 4.424 4.340 0.028 0.000 0.282 185 R C -0.247 175.914 176.300 -0.231 0.000 1.009 185 R CA 0.013 55.925 56.100 -0.314 0.000 1.063 185 R CB 0.032 30.186 30.300 -0.243 0.000 0.945 185 R HN 0.693 nan 8.270 nan 0.000 0.414 186 S N 2.341 117.872 115.700 -0.282 0.000 2.552 186 S HA -0.070 4.417 4.470 0.028 0.000 0.289 186 S C 1.455 175.752 174.600 -0.504 0.000 1.304 186 S CA 0.071 57.967 58.200 -0.508 0.000 1.063 186 S CB 1.313 63.907 63.200 -1.010 0.000 0.848 186 S HN 0.810 nan 8.310 nan 0.000 0.499 187 S N 2.375 117.877 115.700 -0.329 0.000 2.442 187 S HA -0.151 4.335 4.470 0.028 0.000 0.236 187 S C 1.396 175.987 174.600 -0.014 0.000 1.007 187 S CA 1.006 59.140 58.200 -0.111 0.000 0.965 187 S CB -0.664 62.528 63.200 -0.013 0.000 0.773 187 S HN 0.822 nan 8.310 nan 0.000 0.504 188 F N 1.824 121.838 119.950 0.106 0.000 2.569 188 F HA 0.453 4.996 4.527 0.027 0.000 0.295 188 F C 1.038 176.922 175.800 0.141 0.000 1.115 188 F CA -0.449 57.618 58.000 0.112 0.000 1.450 188 F CB -1.090 37.963 39.000 0.089 0.000 1.107 188 F HN 0.145 nan 8.300 nan 0.000 0.563 189 S N 1.514 117.172 115.700 -0.070 0.000 2.560 189 S HA 0.077 4.563 4.470 0.028 0.000 0.284 189 S C 0.173 174.920 174.600 0.246 0.000 1.327 189 S CA -0.462 57.837 58.200 0.166 0.000 1.055 189 S CB -0.309 62.931 63.200 0.065 0.000 0.868 189 S HN 0.514 nan 8.310 nan 0.000 0.506 190 N N 3.142 121.938 118.700 0.159 0.000 2.354 190 N HA 0.402 5.158 4.740 0.028 0.000 0.246 190 N C -0.277 175.276 175.510 0.072 0.000 1.285 190 N CA -0.045 52.970 53.050 -0.059 0.000 0.925 190 N CB 0.378 38.781 38.487 -0.141 0.000 1.174 190 N HN 0.735 nan 8.380 nan 0.000 0.478 191 W N -1.559 119.776 121.300 0.058 0.000 2.961 191 W HA 0.614 5.290 4.660 0.027 0.000 0.368 191 W C -0.153 176.378 176.519 0.020 0.000 1.213 191 W CA -0.808 56.567 57.345 0.050 0.000 1.173 191 W CB 0.182 29.702 29.460 0.100 0.000 1.487 191 W HN 0.828 nan 8.180 nan 0.000 0.585 192 G N 0.460 109.561 108.800 0.502 0.000 2.409 192 G HA2 -0.081 3.896 3.960 0.028 0.000 0.421 192 G HA3 -0.081 3.896 3.960 0.028 0.000 0.421 192 G C 0.434 175.431 174.900 0.161 0.000 1.259 192 G CA 0.361 45.696 45.100 0.391 0.000 1.011 192 G HN 1.330 nan 8.290 nan 0.000 0.497 193 S N -1.540 114.232 115.700 0.119 0.000 2.515 193 S HA 0.011 4.497 4.470 0.028 0.000 0.231 193 S C 2.002 176.618 174.600 0.028 0.000 0.987 193 S CA 2.013 60.252 58.200 0.066 0.000 0.936 193 S CB -0.319 62.918 63.200 0.061 0.000 0.766 193 S HN 1.115 nan 8.310 nan 0.000 0.528 194 c N 1.315 119.921 118.600 0.010 0.000 2.563 194 c HA 0.348 4.935 4.570 0.028 0.000 0.268 194 c C 0.973 175.047 174.090 -0.027 0.000 1.365 194 c CA -0.546 55.775 56.329 -0.013 0.000 1.754 194 c CB -0.926 41.567 42.510 -0.030 0.000 1.932 194 c HN 0.417 nan 8.230 nan 0.000 0.536 195 V N 2.616 122.505 119.914 -0.041 0.000 2.455 195 V HA 0.074 4.211 4.120 0.028 0.000 0.273 195 V C 0.739 176.773 176.094 -0.099 0.000 1.045 195 V CA 0.628 62.871 62.300 -0.096 0.000 0.976 195 V CB 0.712 32.431 31.823 -0.173 0.000 0.993 195 V HN 0.458 nan 8.190 nan 0.000 0.475 196 D N 3.918 124.269 120.400 -0.082 0.000 2.183 196 D HA 0.140 4.796 4.640 0.028 0.000 0.205 196 D C 0.436 176.695 176.300 -0.068 0.000 0.962 196 D CA 1.059 55.031 54.000 -0.047 0.000 0.849 196 D CB 0.765 41.559 40.800 -0.009 0.000 0.978 196 D HN 0.568 nan 8.370 nan 0.000 0.488 197 L N -3.602 117.543 121.223 -0.131 0.000 2.838 197 L HA 0.496 4.853 4.340 0.028 0.000 0.266 197 L C -1.664 175.077 176.870 -0.216 0.000 1.040 197 L CA -1.000 53.769 54.840 -0.117 0.000 0.906 197 L CB 1.422 43.501 42.059 0.032 0.000 1.501 197 L HN -0.340 nan 8.230 nan 0.000 0.407 198 F N 0.814 120.809 119.950 0.074 0.000 2.432 198 F HA 0.925 5.469 4.527 0.028 0.000 0.329 198 F C 0.605 176.441 175.800 0.060 0.000 1.076 198 F CA 0.082 58.124 58.000 0.070 0.000 1.018 198 F CB 2.116 41.156 39.000 0.068 0.000 1.201 198 F HN 0.843 nan 8.300 nan 0.000 0.489 199 A N 2.038 125.014 122.820 0.261 0.000 2.612 199 A HA 0.700 5.037 4.320 0.028 0.000 0.293 199 A C -3.026 174.559 177.584 0.001 0.000 1.075 199 A CA -1.921 50.169 52.037 0.088 0.000 0.680 199 A CB 1.275 20.303 19.000 0.047 0.000 1.279 199 A HN 0.386 nan 8.150 nan 0.000 0.411 200 P HA 0.202 nan 4.420 nan 0.000 0.258 200 P C 0.748 177.907 177.300 -0.235 0.000 1.187 200 P CA 1.222 64.079 63.100 -0.404 0.000 0.767 200 P CB 0.583 31.482 31.700 -1.335 0.000 0.770 201 G N 1.560 110.464 108.800 0.174 0.000 3.581 201 G HA2 0.052 4.029 3.960 0.028 0.000 0.248 201 G HA3 0.052 4.029 3.960 0.028 0.000 0.248 201 G C 0.102 175.262 174.900 0.433 0.000 1.037 201 G CA 0.135 45.407 45.100 0.288 0.000 0.902 201 G HN 0.427 nan 8.290 nan 0.000 0.512 202 S N 0.918 116.927 115.700 0.516 0.000 2.480 202 S HA 0.428 4.914 4.470 0.028 0.000 0.286 202 S C -0.083 174.817 174.600 0.500 0.000 1.180 202 S CA -0.334 58.152 58.200 0.477 0.000 1.075 202 S CB 1.266 64.657 63.200 0.318 0.000 0.996 202 S HN 0.384 nan 8.310 nan 0.000 0.487 203 Q N 1.545 121.544 119.800 0.332 0.000 2.439 203 Q HA -0.162 4.195 4.340 0.028 0.000 0.361 203 Q C -0.876 175.341 176.000 0.362 0.000 1.408 203 Q CA 0.717 56.686 55.803 0.276 0.000 1.052 203 Q CB -1.226 27.633 28.738 0.201 0.000 1.233 203 Q HN 0.434 nan 8.270 nan 0.000 0.347 204 I N 0.971 121.697 120.570 0.261 0.000 2.321 204 I HA 0.237 4.423 4.170 0.028 0.000 0.291 204 I C 0.614 176.826 176.117 0.159 0.000 0.998 204 I CA -0.431 60.982 61.300 0.188 0.000 1.227 204 I CB 1.430 39.568 38.000 0.230 0.000 1.368 204 I HN 0.248 nan 8.210 nan 0.000 0.466 205 K N 4.544 124.927 120.400 -0.029 0.000 2.297 205 K HA 0.460 4.797 4.320 0.028 0.000 0.286 205 K C -0.317 176.050 176.600 -0.389 0.000 1.053 205 K CA 0.094 56.261 56.287 -0.201 0.000 0.940 205 K CB 0.877 33.114 32.500 -0.438 0.000 1.019 205 K HN 0.703 nan 8.250 nan 0.000 0.475 206 S N 1.964 117.417 115.700 -0.412 0.000 2.752 206 S HA 0.627 5.113 4.470 0.028 0.000 0.284 206 S C -1.458 173.070 174.600 -0.120 0.000 1.189 206 S CA -0.540 57.362 58.200 -0.497 0.000 0.835 206 S CB 0.994 63.556 63.200 -1.063 0.000 1.192 206 S HN 0.773 nan 8.310 nan 0.000 0.506 207 A N 1.163 123.902 122.820 -0.135 0.000 2.466 207 A HA 0.464 4.801 4.320 0.028 0.000 0.238 207 A C -0.468 177.168 177.584 0.086 0.000 1.074 207 A CA -0.061 51.800 52.037 -0.294 0.000 0.774 207 A CB 0.123 18.503 19.000 -1.034 0.000 1.015 207 A HN 0.687 nan 8.150 nan 0.000 0.498 208 W N 2.032 123.237 121.300 -0.158 0.000 2.820 208 W HA 0.379 5.055 4.660 0.028 0.000 0.350 208 W C 0.670 177.215 176.519 0.043 0.000 1.116 208 W CA -0.720 56.630 57.345 0.009 0.000 1.146 208 W CB 1.265 30.712 29.460 -0.021 0.000 1.433 208 W HN 0.907 nan 8.180 nan 0.000 0.561 209 Y N 0.381 120.335 120.300 -0.577 0.000 2.403 209 Y HA -0.193 4.374 4.550 0.028 0.000 0.291 209 Y C 1.718 177.546 175.900 -0.120 0.000 1.143 209 Y CA 1.975 59.864 58.100 -0.351 0.000 1.257 209 Y CB -0.552 37.606 38.460 -0.503 0.000 0.984 209 Y HN 0.201 nan 8.280 nan 0.000 0.550 210 D N -0.507 119.537 120.400 -0.594 0.000 2.328 210 D HA 0.163 4.820 4.640 0.028 0.000 0.226 210 D C 1.802 178.006 176.300 -0.161 0.000 1.066 210 D CA 0.492 54.261 54.000 -0.385 0.000 0.861 210 D CB -0.085 40.438 40.800 -0.462 0.000 0.912 210 D HN 0.572 nan 8.370 nan 0.000 0.521 211 G N -0.858 107.886 108.800 -0.093 0.000 2.217 211 G HA2 -0.209 3.768 3.960 0.028 0.000 0.246 211 G HA3 -0.209 3.768 3.960 0.028 0.000 0.246 211 G C 0.715 175.348 174.900 -0.446 0.000 0.990 211 G CA 0.220 45.136 45.100 -0.308 0.000 0.627 211 G HN 0.800 nan 8.290 nan 0.000 0.522 212 G N -0.937 107.742 108.800 -0.202 0.000 2.882 212 G HA2 0.659 4.636 3.960 0.028 0.000 0.164 212 G HA3 0.659 4.636 3.960 0.028 0.000 0.164 212 G C -0.356 174.303 174.900 -0.402 0.000 1.429 212 G CA -0.398 44.558 45.100 -0.240 0.000 1.059 212 G HN 0.475 nan 8.290 nan 0.000 0.581 213 Y N -1.870 118.526 120.300 0.160 0.000 2.638 213 Y HA 0.719 5.288 4.550 0.032 0.000 0.339 213 Y C 0.055 175.924 175.900 -0.052 0.000 1.084 213 Y CA -0.835 57.328 58.100 0.104 0.000 1.068 213 Y CB 2.678 41.150 38.460 0.020 0.000 1.294 213 Y HN 0.559 nan 8.280 nan 0.000 0.480 214 K N -0.261 120.190 120.400 0.085 0.000 2.578 214 K HA 0.508 4.845 4.320 0.028 0.000 0.269 214 K C -1.717 174.878 176.600 -0.008 0.000 0.941 214 K CA -0.610 55.559 56.287 -0.196 0.000 0.847 214 K CB 2.148 34.159 32.500 -0.816 0.000 1.397 214 K HN 0.657 nan 8.250 nan 0.000 0.422 215 T N 4.343 118.832 114.554 -0.108 0.000 2.833 215 T HA 0.640 5.007 4.350 0.028 0.000 0.297 215 T C -0.439 174.191 174.700 -0.117 0.000 1.015 215 T CA -0.624 61.464 62.100 -0.021 0.000 0.963 215 T CB -0.125 68.733 68.868 -0.016 0.000 0.955 215 T HN 0.497 nan 8.240 nan 0.000 0.449 216 I N 1.154 121.630 120.570 -0.157 0.000 3.206 216 I HA 0.874 5.061 4.170 0.028 0.000 0.313 216 I C -0.525 175.557 176.117 -0.057 0.000 1.103 216 I CA -1.242 59.937 61.300 -0.203 0.000 0.985 216 I CB 2.332 40.080 38.000 -0.420 0.000 1.240 216 I HN 0.424 nan 8.210 nan 0.000 0.464 217 S N 0.135 115.796 115.700 -0.065 0.000 2.568 217 S HA 0.980 5.466 4.470 0.028 0.000 0.293 217 S C -0.270 174.213 174.600 -0.195 0.000 1.089 217 S CA -0.466 57.740 58.200 0.011 0.000 0.945 217 S CB 1.810 65.073 63.200 0.106 0.000 1.077 217 S HN 1.337 nan 8.310 nan 0.000 0.485 218 G N 0.303 109.060 108.800 -0.071 0.000 2.350 218 G HA2 0.286 4.262 3.960 0.028 0.000 0.305 218 G HA3 0.286 4.262 3.960 0.028 0.000 0.305 218 G C 0.275 175.349 174.900 0.289 0.000 1.479 218 G CA -0.077 44.940 45.100 -0.138 0.000 0.949 218 G HN 0.749 nan 8.290 nan 0.000 0.651 219 T N -1.561 113.199 114.554 0.343 0.000 2.977 219 T HA -0.036 4.331 4.350 0.028 0.000 0.271 219 T C 2.283 177.104 174.700 0.202 0.000 1.105 219 T CA 2.196 64.470 62.100 0.291 0.000 1.116 219 T CB -0.102 68.911 68.868 0.242 0.000 0.878 219 T HN 0.492 nan 8.240 nan 0.000 0.509 220 S N 1.232 117.037 115.700 0.174 0.000 2.423 220 S HA 0.070 4.557 4.470 0.028 0.000 0.231 220 S C 1.721 176.434 174.600 0.188 0.000 1.014 220 S CA 1.019 59.321 58.200 0.170 0.000 0.965 220 S CB -0.355 62.961 63.200 0.193 0.000 0.785 220 S HN 0.372 nan 8.310 nan 0.000 0.495 221 M N 0.852 120.577 119.600 0.207 0.000 2.435 221 M HA 0.285 4.781 4.480 0.028 0.000 0.265 221 M C 2.144 178.626 176.300 0.303 0.000 1.104 221 M CA 0.619 56.069 55.300 0.251 0.000 1.140 221 M CB -0.712 32.041 32.600 0.255 0.000 1.372 221 M HN 0.280 nan 8.290 nan 0.000 0.456 222 A N -0.603 122.367 122.820 0.251 0.000 1.929 222 A HA -0.100 4.237 4.320 0.028 0.000 0.216 222 A C 2.269 179.973 177.584 0.201 0.000 1.176 222 A CA 2.032 54.193 52.037 0.207 0.000 0.628 222 A CB -1.141 17.973 19.000 0.190 0.000 0.816 222 A HN 0.429 nan 8.150 nan 0.000 0.444 223 T N 0.854 115.507 114.554 0.166 0.000 2.708 223 T HA -0.078 4.289 4.350 0.028 0.000 0.266 223 T C -0.304 174.453 174.700 0.094 0.000 1.037 223 T CA 1.681 63.851 62.100 0.117 0.000 1.146 223 T CB -1.085 67.845 68.868 0.103 0.000 0.865 223 T HN 0.485 nan 8.240 nan 0.000 0.435 224 P HA -0.082 nan 4.420 nan 0.000 0.222 224 P C 0.792 178.073 177.300 -0.032 0.000 1.147 224 P CA 1.308 64.419 63.100 0.017 0.000 0.790 224 P CB -0.135 31.567 31.700 0.004 0.000 0.780 225 H N 0.138 119.190 119.070 -0.030 0.000 2.319 225 H HA -0.112 4.460 4.556 0.026 0.000 0.299 225 H C 2.013 177.302 175.328 -0.064 0.000 1.092 225 H CA 2.209 58.216 56.048 -0.067 0.000 1.302 225 H CB -0.850 28.866 29.762 -0.077 0.000 1.373 225 H HN -0.006 nan 8.280 nan 0.000 0.497 226 V N -0.439 119.526 119.914 0.085 0.000 2.719 226 V HA 0.001 4.138 4.120 0.028 0.000 0.252 226 V C 2.184 178.246 176.094 -0.054 0.000 1.065 226 V CA 1.419 63.720 62.300 0.002 0.000 1.086 226 V CB -0.725 31.111 31.823 0.021 0.000 0.700 226 V HN 0.464 nan 8.190 nan 0.000 0.467 227 A N 0.964 123.766 122.820 -0.030 0.000 1.933 227 A HA 0.036 4.373 4.320 0.028 0.000 0.218 227 A C 2.369 179.910 177.584 -0.072 0.000 1.175 227 A CA 1.870 53.876 52.037 -0.051 0.000 0.628 227 A CB -1.474 17.504 19.000 -0.037 0.000 0.814 227 A HN 0.750 nan 8.150 nan 0.000 0.444 228 G N -0.476 108.282 108.800 -0.071 0.000 2.402 228 G HA2 -0.096 3.881 3.960 0.028 0.000 0.216 228 G HA3 -0.096 3.881 3.960 0.028 0.000 0.216 228 G C 1.609 176.462 174.900 -0.080 0.000 1.162 228 G CA 1.574 46.633 45.100 -0.068 0.000 0.777 228 G HN 1.041 nan 8.290 nan 0.000 0.539 229 V N -0.493 119.336 119.914 -0.143 0.000 2.871 229 V HA 0.320 4.457 4.120 0.028 0.000 0.256 229 V C 2.785 178.567 176.094 -0.520 0.000 1.082 229 V CA 1.617 63.745 62.300 -0.287 0.000 1.105 229 V CB -0.365 31.255 31.823 -0.337 0.000 0.713 229 V HN 0.379 nan 8.190 nan 0.000 0.473 230 A N 0.931 123.543 122.820 -0.347 0.000 1.908 230 A HA -0.013 4.323 4.320 0.028 0.000 0.218 230 A C 2.515 180.042 177.584 -0.096 0.000 1.181 230 A CA 2.429 54.331 52.037 -0.225 0.000 0.627 230 A CB -1.141 17.795 19.000 -0.105 0.000 0.818 230 A HN 1.067 nan 8.150 nan 0.000 0.445 231 A N -1.020 121.756 122.820 -0.073 0.000 1.969 231 A HA 0.087 4.423 4.320 0.028 0.000 0.218 231 A C 1.956 179.544 177.584 0.008 0.000 1.169 231 A CA 1.483 53.507 52.037 -0.023 0.000 0.635 231 A CB -0.418 18.572 19.000 -0.017 0.000 0.810 231 A HN 0.376 nan 8.150 nan 0.000 0.445 232 L N -1.346 119.887 121.223 0.017 0.000 2.046 232 L HA -0.130 4.226 4.340 0.028 0.000 0.208 232 L C 2.367 179.256 176.870 0.031 0.000 1.077 232 L CA 1.596 56.488 54.840 0.086 0.000 0.747 232 L CB -1.411 40.748 42.059 0.166 0.000 0.896 232 L HN 0.481 nan 8.230 nan 0.000 0.432 233 Y N -1.598 118.624 120.300 -0.130 0.000 2.293 233 Y HA -0.130 4.436 4.550 0.026 0.000 0.291 233 Y C 2.355 178.146 175.900 -0.182 0.000 1.137 233 Y CA 0.169 58.170 58.100 -0.164 0.000 1.202 233 Y CB -0.589 37.832 38.460 -0.066 0.000 0.990 233 Y HN 0.048 nan 8.280 nan 0.000 0.537 234 L N 0.028 121.273 121.223 0.037 0.000 2.179 234 L HA -0.133 4.224 4.340 0.028 0.000 0.208 234 L C 2.431 179.269 176.870 -0.054 0.000 1.096 234 L CA 1.450 56.287 54.840 -0.005 0.000 0.779 234 L CB -1.300 40.764 42.059 0.007 0.000 0.922 234 L HN 0.266 nan 8.230 nan 0.000 0.443 235 Q N -0.430 119.319 119.800 -0.085 0.000 2.079 235 Q HA -0.250 4.107 4.340 0.028 0.000 0.200 235 Q C 2.085 177.963 176.000 -0.203 0.000 0.974 235 Q CA 1.814 57.575 55.803 -0.070 0.000 0.840 235 Q CB 0.044 28.808 28.738 0.043 0.000 0.898 235 Q HN 0.575 nan 8.270 nan 0.000 0.430 236 E N -0.121 119.746 120.200 -0.555 0.000 2.110 236 E HA -0.164 4.203 4.350 0.028 0.000 0.193 236 E C -0.002 176.472 176.600 -0.210 0.000 0.988 236 E CA 0.781 56.797 56.400 -0.641 0.000 0.804 236 E CB 0.286 29.433 29.700 -0.922 0.000 0.745 236 E HN 0.099 nan 8.360 nan 0.000 0.458 237 N N -0.183 118.428 118.700 -0.148 0.000 2.621 237 N HA 0.118 4.875 4.740 0.028 0.000 0.271 237 N C -0.854 174.636 175.510 -0.033 0.000 1.181 237 N CA -0.207 52.804 53.050 -0.065 0.000 0.805 237 N CB 0.562 39.012 38.487 -0.061 0.000 1.351 237 N HN 0.100 nan 8.380 nan 0.000 0.539 238 N N 0.985 119.675 118.700 -0.016 0.000 2.289 238 N HA -0.094 4.662 4.740 0.028 0.000 0.184 238 N C 1.200 176.711 175.510 0.002 0.000 1.016 238 N CA 0.942 53.989 53.050 -0.004 0.000 0.872 238 N CB 0.279 38.768 38.487 0.003 0.000 0.973 238 N HN 0.492 nan 8.380 nan 0.000 0.433 239 G N 0.226 109.027 108.800 0.002 0.000 3.233 239 G HA2 0.117 4.094 3.960 0.028 0.000 0.227 239 G HA3 0.117 4.094 3.960 0.028 0.000 0.227 239 G C 0.085 174.992 174.900 0.011 0.000 1.175 239 G CA -0.320 44.784 45.100 0.007 0.000 0.781 239 G HN 0.009 nan 8.290 nan 0.000 0.542 240 L N 3.033 124.264 121.223 0.013 0.000 2.584 240 L HA 0.172 4.528 4.340 0.028 0.000 0.272 240 L C 1.452 178.340 176.870 0.030 0.000 1.195 240 L CA -0.106 54.748 54.840 0.024 0.000 0.920 240 L CB 0.067 42.149 42.059 0.038 0.000 1.173 240 L HN 0.221 nan 8.230 nan 0.000 0.489 241 T N 2.313 116.884 114.554 0.029 0.000 2.828 241 T HA 0.295 4.662 4.350 0.028 0.000 0.290 241 T C -1.641 173.086 174.700 0.045 0.000 1.019 241 T CA -1.563 60.557 62.100 0.032 0.000 1.031 241 T CB 0.696 69.578 68.868 0.024 0.000 1.001 241 T HN 0.424 nan 8.240 nan 0.000 0.531 242 P HA -0.107 nan 4.420 nan 0.000 0.216 242 P C 1.796 179.129 177.300 0.055 0.000 1.154 242 P CA 0.877 64.015 63.100 0.062 0.000 0.865 242 P CB -0.036 31.702 31.700 0.064 0.000 0.789 243 L N -1.001 120.248 121.223 0.042 0.000 2.046 243 L HA -0.238 4.119 4.340 0.028 0.000 0.208 243 L C 2.478 179.373 176.870 0.043 0.000 1.077 243 L CA 1.827 56.689 54.840 0.038 0.000 0.747 243 L CB -0.648 41.427 42.059 0.026 0.000 0.896 243 L HN 0.069 nan 8.230 nan 0.000 0.432 244 Q N -0.784 119.041 119.800 0.041 0.000 2.119 244 Q HA -0.205 4.151 4.340 0.028 0.000 0.201 244 Q C 2.224 178.261 176.000 0.063 0.000 0.972 244 Q CA 0.970 56.797 55.803 0.041 0.000 0.847 244 Q CB 0.039 28.794 28.738 0.029 0.000 0.903 244 Q HN 0.478 nan 8.270 nan 0.000 0.433 245 L N 0.344 121.615 121.223 0.080 0.000 2.027 245 L HA -0.156 4.201 4.340 0.028 0.000 0.206 245 L C 1.936 178.887 176.870 0.135 0.000 1.074 245 L CA 1.580 56.495 54.840 0.126 0.000 0.745 245 L CB -0.571 41.554 42.059 0.110 0.000 0.898 245 L HN 0.269 nan 8.230 nan 0.000 0.433 246 T N -0.237 114.374 114.554 0.096 0.000 2.720 246 T HA -0.145 4.221 4.350 0.028 0.000 0.268 246 T C 1.633 176.386 174.700 0.090 0.000 1.037 246 T CA 1.318 63.469 62.100 0.086 0.000 1.144 246 T CB -0.540 68.366 68.868 0.064 0.000 0.864 246 T HN 0.613 nan 8.240 nan 0.000 0.444 247 G N 0.890 109.737 108.800 0.077 0.000 2.402 247 G HA2 -0.121 3.855 3.960 0.028 0.000 0.216 247 G HA3 -0.121 3.855 3.960 0.028 0.000 0.216 247 G C 1.480 176.430 174.900 0.084 0.000 1.162 247 G CA 0.477 45.618 45.100 0.067 0.000 0.777 247 G HN 0.386 nan 8.290 nan 0.000 0.539 248 L N 0.276 121.560 121.223 0.102 0.000 2.109 248 L HA 0.244 4.601 4.340 0.028 0.000 0.207 248 L C 2.716 179.729 176.870 0.238 0.000 1.086 248 L CA 0.997 55.894 54.840 0.095 0.000 0.760 248 L CB -0.321 41.750 42.059 0.020 0.000 0.910 248 L HN 0.169 nan 8.230 nan 0.000 0.437 249 L N -0.658 120.762 121.223 0.328 0.000 2.083 249 L HA -0.231 4.126 4.340 0.028 0.000 0.209 249 L C 2.248 179.245 176.870 0.211 0.000 1.083 249 L CA 1.587 56.622 54.840 0.324 0.000 0.752 249 L CB -0.571 41.596 42.059 0.179 0.000 0.899 249 L HN 0.419 nan 8.230 nan 0.000 0.433 250 N N -0.385 118.403 118.700 0.148 0.000 2.171 250 N HA -0.173 4.584 4.740 0.028 0.000 0.184 250 N C 1.955 177.526 175.510 0.103 0.000 1.021 250 N CA 1.505 54.621 53.050 0.109 0.000 0.854 250 N CB 0.053 38.588 38.487 0.079 0.000 0.994 250 N HN 0.275 nan 8.380 nan 0.000 0.426 251 S N -0.753 115.004 115.700 0.095 0.000 2.446 251 S HA 0.118 4.605 4.470 0.028 0.000 0.225 251 S C 1.720 176.369 174.600 0.082 0.000 1.016 251 S CA 0.106 58.348 58.200 0.070 0.000 0.943 251 S CB -0.106 63.123 63.200 0.048 0.000 0.786 251 S HN 0.256 nan 8.310 nan 0.000 0.508 252 R N 1.547 122.127 120.500 0.133 0.000 2.246 252 R HA 0.365 4.722 4.340 0.028 0.000 0.199 252 R C 0.965 177.400 176.300 0.225 0.000 0.984 252 R CA 0.543 56.759 56.100 0.193 0.000 1.015 252 R CB -0.454 30.006 30.300 0.267 0.000 0.930 252 R HN 0.506 nan 8.270 nan 0.000 0.475 253 A N 1.608 124.545 122.820 0.195 0.000 2.483 253 A HA 0.158 4.494 4.320 0.028 0.000 0.238 253 A C 0.165 177.791 177.584 0.070 0.000 1.070 253 A CA -0.041 52.105 52.037 0.183 0.000 0.770 253 A CB 0.357 19.453 19.000 0.161 0.000 1.008 253 A HN 0.152 nan 8.150 nan 0.000 0.497 254 S N 1.523 117.256 115.700 0.056 0.000 2.531 254 S HA 0.220 4.706 4.470 0.028 0.000 0.279 254 S C 0.014 174.636 174.600 0.037 0.000 1.305 254 S CA -0.142 58.049 58.200 -0.015 0.000 1.058 254 S CB 0.370 63.574 63.200 0.006 0.000 0.899 254 S HN 0.688 nan 8.310 nan 0.000 0.493 255 E N 1.595 121.804 120.200 0.014 0.000 2.202 255 E HA 0.285 4.652 4.350 0.028 0.000 0.272 255 E C -0.267 176.349 176.600 0.028 0.000 0.951 255 E CA -0.740 55.680 56.400 0.034 0.000 0.813 255 E CB 0.758 30.472 29.700 0.023 0.000 1.151 255 E HN 0.709 nan 8.360 nan 0.000 0.398 256 N N 1.733 120.457 118.700 0.039 0.000 2.740 256 N HA -0.232 4.525 4.740 0.028 0.000 0.248 256 N C 0.144 175.659 175.510 0.008 0.000 1.062 256 N CA 0.232 53.296 53.050 0.023 0.000 0.704 256 N CB -0.472 38.023 38.487 0.014 0.000 0.968 256 N HN 0.288 nan 8.380 nan 0.000 0.547 257 K N -0.321 120.086 120.400 0.012 0.000 2.348 257 K HA 0.226 4.563 4.320 0.028 0.000 0.194 257 K C 0.051 176.628 176.600 -0.039 0.000 1.052 257 K CA 0.377 56.662 56.287 -0.003 0.000 1.004 257 K CB 0.972 33.485 32.500 0.021 0.000 0.873 257 K HN 0.090 nan 8.250 nan 0.000 0.523 258 V N 1.888 121.760 119.914 -0.069 0.000 2.481 258 V HA 0.301 4.438 4.120 0.028 0.000 0.286 258 V C -0.067 175.926 176.094 -0.169 0.000 1.042 258 V CA -0.887 61.304 62.300 -0.182 0.000 0.928 258 V CB 1.461 33.054 31.823 -0.383 0.000 0.986 258 V HN 0.236 nan 8.190 nan 0.000 0.462 259 S N 1.847 117.436 115.700 -0.185 0.000 2.608 259 S HA 0.558 5.045 4.470 0.028 0.000 0.291 259 S C -0.053 174.443 174.600 -0.172 0.000 1.146 259 S CA -0.331 57.782 58.200 -0.144 0.000 1.043 259 S CB 1.313 64.445 63.200 -0.114 0.000 1.037 259 S HN 0.919 nan 8.310 nan 0.000 0.520 260 D N 0.318 120.640 120.400 -0.130 0.000 2.699 260 D HA -0.155 4.502 4.640 0.028 0.000 0.239 260 D C 1.000 177.226 176.300 -0.124 0.000 1.136 260 D CA 1.328 55.251 54.000 -0.128 0.000 0.668 260 D CB -1.397 39.328 40.800 -0.126 0.000 1.060 260 D HN 0.836 nan 8.370 nan 0.000 0.429 261 T N -2.749 111.753 114.554 -0.085 0.000 2.985 261 T HA -0.074 4.292 4.350 0.028 0.000 0.266 261 T C 1.268 176.006 174.700 0.063 0.000 1.076 261 T CA 0.941 63.069 62.100 0.047 0.000 1.135 261 T CB -0.105 68.835 68.868 0.119 0.000 0.890 261 T HN 0.472 nan 8.240 nan 0.000 0.480 262 R N 0.835 121.273 120.500 -0.103 0.000 3.332 262 R HA -0.137 4.220 4.340 0.028 0.000 0.263 262 R C 1.079 177.277 176.300 -0.171 0.000 1.053 262 R CA 0.206 56.131 56.100 -0.293 0.000 0.705 262 R CB -2.292 27.580 30.300 -0.713 0.000 1.166 262 R HN 0.929 nan 8.270 nan 0.000 0.427 263 G N -1.194 107.585 108.800 -0.036 0.000 2.159 263 G HA2 -0.337 3.640 3.960 0.028 0.000 0.256 263 G HA3 -0.337 3.640 3.960 0.028 0.000 0.256 263 G C 0.268 175.240 174.900 0.119 0.000 0.977 263 G CA 0.567 45.690 45.100 0.038 0.000 0.652 263 G HN 0.409 nan 8.290 nan 0.000 0.531 264 T N 1.000 115.659 114.554 0.175 0.000 2.910 264 T HA 0.482 4.848 4.350 0.028 0.000 0.293 264 T C 0.751 175.554 174.700 0.172 0.000 1.015 264 T CA 0.666 62.881 62.100 0.192 0.000 1.094 264 T CB 1.519 70.561 68.868 0.291 0.000 0.968 264 T HN 0.408 nan 8.240 nan 0.000 0.521 265 T N 2.550 117.166 114.554 0.104 0.000 2.908 265 T HA -0.013 4.353 4.350 0.028 0.000 0.301 265 T C 0.542 175.350 174.700 0.180 0.000 1.019 265 T CA 0.002 62.163 62.100 0.103 0.000 1.152 265 T CB -0.412 68.490 68.868 0.057 0.000 0.966 265 T HN 0.599 nan 8.240 nan 0.000 0.540 266 N N 4.624 123.429 118.700 0.174 0.000 2.807 266 N HA 0.184 4.941 4.740 0.028 0.000 0.259 266 N C -0.745 174.874 175.510 0.183 0.000 1.149 266 N CA -0.303 52.874 53.050 0.211 0.000 1.042 266 N CB -0.047 38.512 38.487 0.120 0.000 1.367 266 N HN 0.468 nan 8.380 nan 0.000 0.516 267 K N 2.317 122.865 120.400 0.247 0.000 2.443 267 K HA 0.348 4.685 4.320 0.028 0.000 0.252 267 K C -1.529 175.224 176.600 0.255 0.000 0.933 267 K CA -0.933 55.468 56.287 0.191 0.000 0.792 267 K CB 2.450 35.030 32.500 0.133 0.000 1.185 267 K HN 0.150 nan 8.250 nan 0.000 0.425 268 L N 3.333 124.680 121.223 0.206 0.000 2.346 268 L HA 0.374 4.731 4.340 0.028 0.000 0.276 268 L C -0.507 176.489 176.870 0.211 0.000 1.006 268 L CA -0.765 54.208 54.840 0.221 0.000 0.817 268 L CB 1.434 43.599 42.059 0.178 0.000 1.272 268 L HN 0.638 nan 8.230 nan 0.000 0.421 269 L N 4.577 125.917 121.223 0.196 0.000 2.640 269 L HA -0.061 4.296 4.340 0.028 0.000 0.280 269 L C -1.383 175.650 176.870 0.273 0.000 1.229 269 L CA 0.834 55.786 54.840 0.187 0.000 0.919 269 L CB 0.038 42.170 42.059 0.121 0.000 1.168 269 L HN 0.767 nan 8.230 nan 0.000 0.496 270 Y N 2.877 123.264 120.300 0.144 0.000 2.406 270 Y HA 0.177 4.740 4.550 0.022 0.000 0.340 270 Y C 0.717 176.755 175.900 0.231 0.000 0.975 270 Y CA -0.507 57.696 58.100 0.171 0.000 1.056 270 Y CB 1.980 40.536 38.460 0.160 0.000 1.210 270 Y HN 0.609 nan 8.280 nan 0.000 0.448 271 S N 3.850 119.395 115.700 -0.260 0.000 2.535 271 S HA 0.284 4.771 4.470 0.028 0.000 0.214 271 S C -0.267 174.331 174.600 -0.004 0.000 0.980 271 S CA 0.019 58.200 58.200 -0.031 0.000 0.907 271 S CB 0.073 63.315 63.200 0.070 0.000 0.790 271 S HN 0.387 nan 8.310 nan 0.000 0.510 272 L N 1.607 122.599 121.223 -0.386 0.000 2.332 272 L HA 0.786 5.143 4.340 0.028 0.000 0.269 272 L C 0.203 177.119 176.870 0.077 0.000 1.016 272 L CA -0.592 54.164 54.840 -0.140 0.000 0.809 272 L CB 1.269 43.188 42.059 -0.233 0.000 1.280 272 L HN 0.166 nan 8.230 nan 0.000 0.447 273 A N 0.516 123.405 122.820 0.114 0.000 2.289 273 A HA 0.416 4.753 4.320 0.028 0.000 0.298 273 A C -0.181 177.489 177.584 0.143 0.000 1.208 273 A CA -0.631 51.462 52.037 0.093 0.000 0.845 273 A CB -0.187 18.853 19.000 0.066 0.000 1.125 273 A HN 0.752 nan 8.150 nan 0.000 0.517 274 D N 0.000 120.485 120.400 0.142 0.000 6.856 274 D HA 0.000 4.657 4.640 0.028 0.000 0.175 274 D CA 0.000 54.071 54.000 0.119 0.000 0.868 274 D CB 0.000 40.838 40.800 0.064 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683