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 1kp0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAMI?T?KYH NG?KKYTPFS ?AEMTRR??R LRAWMAKS?I DAVLFTSYHN DATA SEQUENCE INYYSGWLYC YFGRKYA?VI ??VKAVTISK GIDGGMPWRR SFG?NIVYTD DATA SEQUENCE WKRDNFYSAV KKLVKGAK?I GIEHDHVTL? HRR?L?KALP GTEFVDVG?P DATA SEQUENCE VMW?RVIKSS EE??LIR?GA RISDIGGAAT AAAISAGVPE YEVAIATT?A DATA SEQUENCE MVR?IAR?FP YVELMDTWIW FQSGINTDGA HNPVT?RVV? RGDILSLNCF DATA SEQUENCE PMIFGYYTAL ERTLFL??V? DASL?IW?KN TAVHRRGL?L IKPGARCKDI DATA SEQUENCE ASELN?MYR? WDLLRYRTFG YGHSFGVL?H YYGREAGVEL REDI?TVLEP DATA SEQUENCE GMVVSMEPMV M?PEGEPGAG GYREHDILVI KEN?TENITG FPFGPEHNII DATA SEQUENCE KA 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 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 A N 1.911 124.720 122.820 -0.018 0.000 2.261 2 A HA 0.492 4.811 4.320 -0.003 0.000 0.208 2 A C 0.622 178.193 177.584 -0.022 0.000 1.223 2 A CA 0.674 52.699 52.037 -0.020 0.000 0.833 2 A CB -0.664 18.316 19.000 -0.034 0.000 0.830 2 A HN 0.732 nan 8.150 nan 0.000 0.483 3 M N 1.045 120.639 119.600 -0.010 0.000 2.311 3 M HA 0.420 4.898 4.480 -0.003 0.000 0.325 3 M C -0.324 176.071 176.300 0.158 0.000 1.061 3 M CA -0.661 54.650 55.300 0.017 0.000 0.957 3 M CB 1.889 34.389 32.600 -0.167 0.000 1.646 3 M HN 0.288 nan 8.290 nan 0.000 0.434 9 Y N 0.038 120.225 120.300 -0.189 0.000 2.363 9 Y HA 0.341 4.889 4.550 -0.003 0.000 0.325 9 Y C -0.989 174.830 175.900 -0.135 0.000 0.984 9 Y CA -1.324 56.643 58.100 -0.221 0.000 1.248 9 Y CB 0.797 39.187 38.460 -0.118 0.000 1.116 9 Y HN 0.616 nan 8.280 nan 0.000 0.470 10 H N 3.333 122.193 119.070 -0.349 0.000 2.923 10 H HA 0.067 4.621 4.556 -0.003 0.000 0.251 10 H C -0.468 174.641 175.328 -0.366 0.000 1.741 10 H CA -0.654 54.924 56.048 -0.784 0.000 1.387 10 H CB 0.147 28.662 29.762 -2.078 0.000 1.740 10 H HN 0.583 nan 8.280 nan 0.000 0.544 11 N N 2.407 121.120 118.700 0.023 0.000 2.411 11 N HA 0.263 5.002 4.740 -0.003 0.000 0.259 11 N C 0.369 175.988 175.510 0.181 0.000 1.103 11 N CA 1.029 54.092 53.050 0.023 0.000 0.954 11 N CB 0.618 39.048 38.487 -0.095 0.000 1.085 11 N HN 0.861 nan 8.380 nan 0.000 0.485 15 K N 1.782 122.060 120.400 -0.205 0.000 2.102 15 K HA 0.083 4.401 4.320 -0.003 0.000 0.244 15 K C 0.232 176.825 176.600 -0.012 0.000 1.021 15 K CA -0.591 55.581 56.287 -0.192 0.000 0.913 15 K CB 0.287 32.587 32.500 -0.333 0.000 1.062 15 K HN 0.405 nan 8.250 nan 0.000 0.485 16 Y N 0.193 120.468 120.300 -0.042 0.000 2.457 16 Y HA 0.078 4.626 4.550 -0.003 0.000 0.341 16 Y C 0.034 175.998 175.900 0.107 0.000 1.240 16 Y CA 0.545 58.689 58.100 0.073 0.000 1.437 16 Y CB 1.017 39.579 38.460 0.170 0.000 1.328 16 Y HN 0.503 nan 8.280 nan 0.000 0.588 17 T N 5.169 119.171 114.554 -0.921 0.000 2.916 17 T HA 0.406 4.754 4.350 -0.003 0.000 0.305 17 T C -2.434 171.406 174.700 -1.433 0.000 1.119 17 T CA -2.016 59.515 62.100 -0.948 0.000 1.008 17 T CB 1.741 70.364 68.868 -0.409 0.000 1.129 17 T HN 0.497 nan 8.240 nan 0.000 0.480 18 P HA 0.221 nan 4.420 nan 0.000 0.229 18 P C -0.402 176.347 177.300 -0.918 0.000 1.160 18 P CA 0.361 62.798 63.100 -1.105 0.000 0.777 18 P CB -0.015 30.922 31.700 -1.271 0.000 0.814 19 F N 0.240 119.908 119.950 -0.471 0.000 2.399 19 F HA 0.329 4.855 4.527 -0.003 0.000 0.334 19 F C 1.441 177.055 175.800 -0.310 0.000 1.097 19 F CA -1.293 56.499 58.000 -0.346 0.000 1.076 19 F CB 0.398 39.189 39.000 -0.347 0.000 1.162 19 F HN -0.250 nan 8.300 nan 0.000 0.495 23 E N -0.163 119.946 120.200 -0.152 0.000 2.038 23 E HA -0.190 4.159 4.350 -0.003 0.000 0.195 23 E C 1.983 178.375 176.600 -0.348 0.000 1.000 23 E CA 1.813 58.085 56.400 -0.214 0.000 0.803 23 E CB -0.346 29.243 29.700 -0.184 0.000 0.750 23 E HN 0.431 nan 8.360 nan 0.000 0.448 24 M N 0.095 119.383 119.600 -0.519 0.000 2.117 24 M HA -0.086 4.392 4.480 -0.003 0.000 0.262 24 M C 2.260 178.310 176.300 -0.418 0.000 1.065 24 M CA 1.845 56.711 55.300 -0.723 0.000 1.114 24 M CB -1.367 30.267 32.600 -1.610 0.000 1.361 24 M HN 0.119 nan 8.290 nan 0.000 0.408 25 T N 0.108 114.502 114.554 -0.266 0.000 2.788 25 T HA -0.160 4.188 4.350 -0.003 0.000 0.268 25 T C 1.903 176.619 174.700 0.027 0.000 1.044 25 T CA 1.455 63.585 62.100 0.050 0.000 1.139 25 T CB -0.262 68.675 68.868 0.116 0.000 0.867 25 T HN 0.379 nan 8.240 nan 0.000 0.454 26 R N 1.115 121.592 120.500 -0.039 0.000 2.080 26 R HA -0.101 4.237 4.340 -0.003 0.000 0.236 26 R C 2.517 178.838 176.300 0.035 0.000 1.137 26 R CA 1.491 57.589 56.100 -0.003 0.000 0.943 26 R CB -0.130 30.146 30.300 -0.039 0.000 0.846 26 R HN 0.328 nan 8.270 nan 0.000 0.431 31 L N 0.363 121.724 121.223 0.229 0.000 2.005 31 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 31 L C 2.685 179.734 176.870 0.297 0.000 1.072 31 L CA 1.236 56.229 54.840 0.256 0.000 0.744 31 L CB -0.487 41.639 42.059 0.113 0.000 0.895 31 L HN 0.094 nan 8.230 nan 0.000 0.433 32 R N 0.204 120.822 120.500 0.195 0.000 2.139 32 R HA -0.194 4.144 4.340 -0.003 0.000 0.243 32 R C 2.314 178.697 176.300 0.138 0.000 1.145 32 R CA 1.437 57.626 56.100 0.149 0.000 0.976 32 R CB -0.597 29.770 30.300 0.112 0.000 0.866 32 R HN 0.408 nan 8.270 nan 0.000 0.449 33 A N 0.700 123.620 122.820 0.166 0.000 1.855 33 A HA -0.193 4.125 4.320 -0.003 0.000 0.215 33 A C 1.936 179.612 177.584 0.154 0.000 1.191 33 A CA 1.126 53.247 52.037 0.139 0.000 0.613 33 A CB -0.972 18.118 19.000 0.150 0.000 0.829 33 A HN 0.596 nan 8.150 nan 0.000 0.442 34 W N 0.626 121.966 121.300 0.066 0.000 2.321 34 W HA -0.250 4.408 4.660 -0.003 0.000 0.306 34 W C 2.126 178.672 176.519 0.044 0.000 1.217 34 W CA 2.402 59.786 57.345 0.064 0.000 1.257 34 W CB -0.296 29.219 29.460 0.091 0.000 1.145 34 W HN 0.307 nan 8.180 nan 0.000 0.509 35 M N 0.384 119.969 119.600 -0.025 0.000 2.080 35 M HA -0.212 4.266 4.480 -0.003 0.000 0.260 35 M C 2.409 178.520 176.300 -0.315 0.000 1.068 35 M CA 2.142 57.248 55.300 -0.325 0.000 1.109 35 M CB -1.120 31.484 32.600 0.006 0.000 1.342 35 M HN 0.183 nan 8.290 nan 0.000 0.405 36 A N 0.508 123.241 122.820 -0.145 0.000 1.908 36 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 36 A C 2.107 179.599 177.584 -0.155 0.000 1.181 36 A CA 1.816 53.785 52.037 -0.113 0.000 0.627 36 A CB -0.542 18.433 19.000 -0.042 0.000 0.818 36 A HN 0.451 nan 8.150 nan 0.000 0.445 37 K N -0.393 119.897 120.400 -0.184 0.000 2.296 37 K HA 0.060 4.378 4.320 -0.003 0.000 0.200 37 K C 1.093 177.536 176.600 -0.261 0.000 1.048 37 K CA 1.096 57.279 56.287 -0.173 0.000 0.966 37 K CB 0.083 32.517 32.500 -0.110 0.000 0.754 37 K HN 0.362 nan 8.250 nan 0.000 0.466 41 D N 3.832 124.192 120.400 -0.066 0.000 2.216 41 D HA 0.213 4.851 4.640 -0.003 0.000 0.208 41 D C 0.525 176.814 176.300 -0.017 0.000 0.960 41 D CA 0.846 54.820 54.000 -0.044 0.000 0.861 41 D CB 0.964 41.733 40.800 -0.051 0.000 0.985 41 D HN 0.625 nan 8.370 nan 0.000 0.493 42 A N 0.101 122.917 122.820 -0.007 0.000 2.604 42 A HA 0.525 4.843 4.320 -0.003 0.000 0.295 42 A C -1.409 176.179 177.584 0.007 0.000 1.067 42 A CA -0.552 51.490 52.037 0.008 0.000 0.683 42 A CB 1.708 20.709 19.000 0.002 0.000 1.281 42 A HN -0.104 nan 8.150 nan 0.000 0.407 43 V N 1.517 121.412 119.914 -0.032 0.000 2.495 43 V HA 0.533 4.651 4.120 -0.003 0.000 0.298 43 V C -0.882 175.056 176.094 -0.260 0.000 1.031 43 V CA -0.416 61.770 62.300 -0.191 0.000 0.871 43 V CB 1.453 33.055 31.823 -0.367 0.000 0.988 43 V HN 0.815 nan 8.190 nan 0.000 0.432 44 L N 6.380 127.451 121.223 -0.252 0.000 2.335 44 L HA 0.604 4.942 4.340 -0.003 0.000 0.268 44 L C -0.790 175.978 176.870 -0.171 0.000 1.037 44 L CA 0.156 54.925 54.840 -0.118 0.000 0.895 44 L CB 0.124 42.194 42.059 0.019 0.000 1.266 44 L HN 0.394 nan 8.230 nan 0.000 0.439 45 F N 2.231 122.242 119.950 0.102 0.000 2.399 45 F HA 0.444 4.970 4.527 -0.003 0.000 0.342 45 F C 1.584 177.430 175.800 0.076 0.000 1.106 45 F CA 0.340 58.389 58.000 0.083 0.000 1.196 45 F CB 1.443 40.511 39.000 0.113 0.000 1.163 45 F HN 0.594 nan 8.300 nan 0.000 0.547 46 T N -3.361 111.300 114.554 0.179 0.000 3.080 46 T HA 0.146 4.494 4.350 -0.003 0.000 0.280 46 T C 0.378 174.880 174.700 -0.330 0.000 0.926 46 T CA 0.173 62.309 62.100 0.061 0.000 0.883 46 T CB -0.421 68.603 68.868 0.260 0.000 1.194 46 T HN 0.474 nan 8.240 nan 0.000 0.541 47 S N 0.305 115.650 115.700 -0.592 0.000 2.652 47 S HA 0.508 4.976 4.470 -0.003 0.000 0.270 47 S C 0.703 175.001 174.600 -0.503 0.000 1.243 47 S CA -0.666 56.967 58.200 -0.945 0.000 0.999 47 S CB 0.562 63.093 63.200 -1.114 0.000 0.973 47 S HN 0.141 nan 8.310 nan 0.000 0.544 48 Y N 1.497 121.412 120.300 -0.642 0.000 2.070 48 Y HA -0.170 4.378 4.550 -0.003 0.000 0.280 48 Y C 2.868 178.292 175.900 -0.794 0.000 1.148 48 Y CA 2.539 60.069 58.100 -0.951 0.000 1.125 48 Y CB -1.351 36.391 38.460 -1.197 0.000 0.975 48 Y HN 1.005 nan 8.280 nan 0.000 0.492 49 H N -1.850 116.991 119.070 -0.381 0.000 2.387 49 H HA -0.104 4.450 4.556 -0.003 0.000 0.299 49 H C 1.549 176.737 175.328 -0.234 0.000 1.099 49 H CA 1.842 57.704 56.048 -0.310 0.000 1.315 49 H CB -0.964 28.703 29.762 -0.158 0.000 1.380 49 H HN 0.375 nan 8.280 nan 0.000 0.513 50 N N 0.193 118.657 118.700 -0.393 0.000 2.207 50 N HA -0.006 4.733 4.740 -0.003 0.000 0.182 50 N C 1.652 177.084 175.510 -0.131 0.000 1.020 50 N CA 1.021 53.937 53.050 -0.224 0.000 0.858 50 N CB 0.084 38.485 38.487 -0.144 0.000 0.991 50 N HN 0.275 nan 8.380 nan 0.000 0.427 51 I N 1.047 121.577 120.570 -0.065 0.000 2.394 51 I HA -0.218 3.951 4.170 -0.003 0.000 0.251 51 I C 2.047 178.198 176.117 0.057 0.000 1.136 51 I CA 0.897 62.251 61.300 0.091 0.000 1.425 51 I CB -0.193 37.911 38.000 0.173 0.000 1.079 51 I HN 0.174 nan 8.210 nan 0.000 0.425 52 N N 0.336 118.985 118.700 -0.085 0.000 2.171 52 N HA -0.246 4.492 4.740 -0.003 0.000 0.184 52 N C 1.957 177.463 175.510 -0.007 0.000 1.021 52 N CA 1.151 54.167 53.050 -0.056 0.000 0.854 52 N CB -0.214 38.161 38.487 -0.186 0.000 0.994 52 N HN 0.274 nan 8.380 nan 0.000 0.426 53 Y N -0.207 119.935 120.300 -0.263 0.000 2.145 53 Y HA -0.183 4.366 4.550 -0.003 0.000 0.286 53 Y C 1.282 176.929 175.900 -0.421 0.000 1.145 53 Y CA 1.743 59.598 58.100 -0.408 0.000 1.148 53 Y CB -0.483 37.568 38.460 -0.681 0.000 0.981 53 Y HN 0.155 nan 8.280 nan 0.000 0.507 54 Y N -1.041 119.193 120.300 -0.110 0.000 2.420 54 Y HA -0.037 4.511 4.550 -0.003 0.000 0.292 54 Y C 2.709 178.607 175.900 -0.003 0.000 1.119 54 Y CA 1.033 59.049 58.100 -0.140 0.000 1.229 54 Y CB -0.471 37.892 38.460 -0.162 0.000 1.026 54 Y HN 0.268 nan 8.280 nan 0.000 0.554 55 S N -2.330 113.495 115.700 0.209 0.000 2.520 55 S HA 0.373 4.841 4.470 -0.003 0.000 0.219 55 S C 1.837 176.602 174.600 0.274 0.000 1.028 55 S CA 0.439 58.814 58.200 0.291 0.000 0.921 55 S CB 0.335 63.765 63.200 0.383 0.000 0.844 55 S HN 0.491 nan 8.310 nan 0.000 0.495 56 G N 0.486 109.409 108.800 0.204 0.000 2.205 56 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.261 56 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.261 56 G C -0.248 174.865 174.900 0.356 0.000 0.980 56 G CA 0.259 45.510 45.100 0.252 0.000 0.632 56 G HN 0.790 nan 8.290 nan 0.000 0.533 57 W N 1.199 122.584 121.300 0.142 0.000 2.478 57 W HA 0.742 5.400 4.660 -0.003 0.000 0.318 57 W C -0.744 175.832 176.519 0.096 0.000 1.062 57 W CA -2.065 55.363 57.345 0.138 0.000 1.210 57 W CB 0.980 30.526 29.460 0.143 0.000 1.325 57 W HN 0.273 nan 8.180 nan 0.000 0.496 58 L N 9.648 130.613 121.223 -0.429 0.000 2.262 58 L HA 0.360 4.698 4.340 -0.003 0.000 0.288 58 L C -0.485 175.810 176.870 -0.958 0.000 1.035 58 L CA -1.020 53.429 54.840 -0.651 0.000 0.820 58 L CB -0.361 41.480 42.059 -0.364 0.000 1.204 58 L HN 0.480 nan 8.230 nan 0.000 0.424 59 Y N 3.023 122.586 120.300 -1.229 0.000 2.281 59 Y HA 0.490 5.039 4.550 -0.003 0.000 0.337 59 Y C 0.064 175.742 175.900 -0.370 0.000 1.304 59 Y CA -1.166 56.289 58.100 -1.075 0.000 1.465 59 Y CB 0.367 37.917 38.460 -1.516 0.000 1.350 59 Y HN 0.653 nan 8.280 nan 0.000 0.575 60 C N 4.592 123.889 119.300 -0.006 0.000 2.281 60 C HA 0.281 4.740 4.460 -0.003 0.000 0.323 60 C C 1.123 176.310 174.990 0.329 0.000 1.270 60 C CA -0.840 58.287 59.018 0.181 0.000 1.559 60 C CB -1.474 26.399 27.740 0.221 0.000 2.239 60 C HN 0.972 nan 8.230 nan 0.000 0.488 61 Y N 5.075 125.551 120.300 0.292 0.000 2.060 61 Y HA 0.043 4.591 4.550 -0.003 0.000 0.276 61 Y C 1.286 177.417 175.900 0.385 0.000 1.127 61 Y CA 1.995 60.300 58.100 0.341 0.000 1.104 61 Y CB -0.555 38.061 38.460 0.259 0.000 0.983 61 Y HN 0.727 nan 8.280 nan 0.000 0.483 62 F N 0.726 120.604 119.950 -0.119 0.000 3.019 62 F HA -0.193 4.332 4.527 -0.003 0.000 0.259 62 F C 1.362 176.825 175.800 -0.562 0.000 0.976 62 F CA 1.546 59.385 58.000 -0.268 0.000 0.876 62 F CB -1.149 37.815 39.000 -0.059 0.000 0.784 62 F HN 0.544 nan 8.300 nan 0.000 0.786 63 G N -0.402 107.612 108.800 -1.311 0.000 2.205 63 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.261 63 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.261 63 G C 0.666 175.300 174.900 -0.444 0.000 0.980 63 G CA 0.248 44.806 45.100 -0.904 0.000 0.632 63 G HN 0.609 nan 8.290 nan 0.000 0.533 64 R N 0.091 120.423 120.500 -0.279 0.000 2.573 64 R HA 0.555 4.893 4.340 -0.003 0.000 0.272 64 R C -0.022 176.209 176.300 -0.114 0.000 1.009 64 R CA -0.828 55.194 56.100 -0.131 0.000 1.059 64 R CB 0.719 30.936 30.300 -0.139 0.000 1.112 64 R HN -0.031 nan 8.270 nan 0.000 0.517 65 K N 1.979 122.090 120.400 -0.483 0.000 2.205 65 K HA 0.258 4.576 4.320 -0.003 0.000 0.279 65 K C -0.824 175.157 176.600 -1.033 0.000 1.027 65 K CA 0.072 55.831 56.287 -0.880 0.000 0.932 65 K CB 0.805 32.252 32.500 -1.755 0.000 1.032 65 K HN 0.445 nan 8.250 nan 0.000 0.466 66 Y N -0.611 119.341 120.300 -0.580 0.000 2.581 66 Y HA 0.613 5.162 4.550 -0.003 0.000 0.345 66 Y C 0.027 175.865 175.900 -0.104 0.000 1.036 66 Y CA -0.731 57.161 58.100 -0.348 0.000 1.042 66 Y CB 2.453 40.373 38.460 -0.899 0.000 1.289 66 Y HN 0.697 nan 8.280 nan 0.000 0.471 74 K N 0.733 121.164 120.400 0.051 0.000 2.316 74 K HA 0.893 5.211 4.320 -0.003 0.000 0.234 74 K C -0.957 175.690 176.600 0.078 0.000 1.054 74 K CA -0.286 56.035 56.287 0.056 0.000 0.879 74 K CB 2.205 34.735 32.500 0.051 0.000 1.252 74 K HN 0.385 nan 8.250 nan 0.000 0.471 75 A N 1.025 123.896 122.820 0.084 0.000 2.547 75 A HA 0.484 4.802 4.320 -0.003 0.000 0.279 75 A C -1.437 176.217 177.584 0.117 0.000 1.088 75 A CA -0.598 51.510 52.037 0.119 0.000 0.796 75 A CB 0.742 19.826 19.000 0.139 0.000 1.308 75 A HN 0.273 nan 8.150 nan 0.000 0.415 76 V N 1.901 121.898 119.914 0.137 0.000 2.709 76 V HA 0.733 4.852 4.120 -0.003 0.000 0.308 76 V C 0.384 176.589 176.094 0.184 0.000 1.062 76 V CA -0.338 62.047 62.300 0.140 0.000 0.901 76 V CB 2.099 33.989 31.823 0.112 0.000 1.003 76 V HN 1.033 nan 8.190 nan 0.000 0.425 77 T N 1.852 116.524 114.554 0.196 0.000 2.907 77 T HA 0.796 5.145 4.350 -0.003 0.000 0.284 77 T C -0.477 174.366 174.700 0.240 0.000 1.004 77 T CA -0.522 61.737 62.100 0.266 0.000 1.063 77 T CB 1.434 70.469 68.868 0.278 0.000 0.992 77 T HN 0.423 nan 8.240 nan 0.000 0.483 78 I N 3.041 123.805 120.570 0.323 0.000 2.382 78 I HA 0.378 4.547 4.170 -0.003 0.000 0.285 78 I C 0.346 176.739 176.117 0.459 0.000 1.007 78 I CA -0.627 60.859 61.300 0.311 0.000 1.142 78 I CB 1.447 39.597 38.000 0.251 0.000 1.289 78 I HN 0.919 nan 8.210 nan 0.000 0.453 79 S N 4.819 120.753 115.700 0.390 0.000 2.677 79 S HA 0.709 5.178 4.470 -0.003 0.000 0.304 79 S C -0.574 174.117 174.600 0.150 0.000 1.108 79 S CA -0.949 57.533 58.200 0.470 0.000 0.944 79 S CB 2.478 65.911 63.200 0.387 0.000 1.127 79 S HN 0.458 nan 8.310 nan 0.000 0.511 80 K N -0.115 120.262 120.400 -0.037 0.000 2.098 80 K HA 0.633 4.951 4.320 -0.003 0.000 0.257 80 K C 1.424 177.879 176.600 -0.243 0.000 0.999 80 K CA 0.200 56.160 56.287 -0.544 0.000 0.924 80 K CB 0.169 32.324 32.500 -0.574 0.000 1.028 80 K HN 0.722 nan 8.250 nan 0.000 0.466 81 G N 2.421 110.989 108.800 -0.386 0.000 2.469 81 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.219 81 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.219 81 G C 1.324 176.230 174.900 0.010 0.000 1.150 81 G CA 1.030 46.038 45.100 -0.152 0.000 0.763 81 G HN 0.744 nan 8.290 nan 0.000 0.561 82 I N 0.617 121.159 120.570 -0.047 0.000 2.657 82 I HA -0.130 4.038 4.170 -0.003 0.000 0.261 82 I C 1.046 177.230 176.117 0.112 0.000 1.212 82 I CA 1.271 62.592 61.300 0.034 0.000 1.453 82 I CB 0.035 38.041 38.000 0.009 0.000 1.092 82 I HN 0.084 nan 8.210 nan 0.000 0.452 83 D N 0.798 121.294 120.400 0.160 0.000 2.339 83 D HA 0.130 4.768 4.640 -0.003 0.000 0.217 83 D C 1.446 177.855 176.300 0.182 0.000 1.050 83 D CA 0.884 55.016 54.000 0.220 0.000 0.856 83 D CB 0.178 41.180 40.800 0.337 0.000 0.922 83 D HN 0.531 nan 8.370 nan 0.000 0.518 84 G N 1.248 110.155 108.800 0.178 0.000 2.634 84 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.309 84 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.309 84 G C 0.921 175.915 174.900 0.157 0.000 1.265 84 G CA 0.309 45.482 45.100 0.121 0.000 0.998 84 G HN 0.431 nan 8.290 nan 0.000 0.551 85 G N -0.917 107.931 108.800 0.080 0.000 3.393 85 G HA2 0.384 4.343 3.960 -0.003 0.000 0.255 85 G HA3 0.384 4.343 3.960 -0.003 0.000 0.255 85 G C 1.319 176.314 174.900 0.159 0.000 1.097 85 G CA 1.158 46.357 45.100 0.164 0.000 0.780 85 G HN 0.588 nan 8.290 nan 0.000 0.540 86 M N 1.279 120.942 119.600 0.106 0.000 2.099 86 M HA 0.043 4.521 4.480 -0.003 0.000 0.262 86 M C -0.891 175.351 176.300 -0.097 0.000 1.067 86 M CA 1.336 56.683 55.300 0.078 0.000 1.124 86 M CB -0.810 31.888 32.600 0.162 0.000 1.353 86 M HN 0.001 nan 8.290 nan 0.000 0.410 87 P HA -0.184 nan 4.420 nan 0.000 0.218 87 P C 1.058 177.970 177.300 -0.646 0.000 1.148 87 P CA 1.413 63.878 63.100 -1.059 0.000 0.822 87 P CB -0.472 30.666 31.700 -0.937 0.000 0.784 88 W N 0.380 121.453 121.300 -0.379 0.000 2.418 88 W HA -0.007 4.652 4.660 -0.003 0.000 0.292 88 W C 2.265 178.648 176.519 -0.226 0.000 1.213 88 W CA 1.075 58.236 57.345 -0.306 0.000 1.283 88 W CB -0.515 28.787 29.460 -0.264 0.000 1.119 88 W HN -0.257 nan 8.180 nan 0.000 0.542 89 R N -0.164 120.177 120.500 -0.264 0.000 2.148 89 R HA -0.044 4.294 4.340 -0.003 0.000 0.227 89 R C 2.060 178.176 176.300 -0.307 0.000 1.103 89 R CA 1.286 57.172 56.100 -0.357 0.000 0.983 89 R CB -0.114 30.123 30.300 -0.105 0.000 0.874 89 R HN 0.007 nan 8.270 nan 0.000 0.451 90 R N -0.773 119.606 120.500 -0.202 0.000 2.334 90 R HA 0.237 4.575 4.340 -0.003 0.000 0.212 90 R C -0.038 176.278 176.300 0.027 0.000 0.897 90 R CA 0.090 56.191 56.100 0.002 0.000 1.056 90 R CB 0.932 31.376 30.300 0.240 0.000 1.046 90 R HN -0.023 nan 8.270 nan 0.000 0.513 91 S N 1.360 116.966 115.700 -0.157 0.000 2.537 91 S HA 0.224 4.692 4.470 -0.003 0.000 0.275 91 S C -0.647 173.938 174.600 -0.025 0.000 1.272 91 S CA -0.524 57.663 58.200 -0.022 0.000 1.050 91 S CB 0.778 63.923 63.200 -0.092 0.000 0.961 91 S HN 0.150 nan 8.310 nan 0.000 0.496 92 F N 3.532 123.471 119.950 -0.018 0.000 2.368 92 F HA 0.577 5.102 4.527 -0.003 0.000 0.362 92 F C 0.808 176.609 175.800 0.001 0.000 1.137 92 F CA 0.704 58.684 58.000 -0.032 0.000 1.161 92 F CB -0.631 38.369 39.000 0.001 0.000 1.265 92 F HN 0.829 nan 8.300 nan 0.000 0.530 96 I N 2.409 123.081 120.570 0.171 0.000 2.730 96 I HA 0.532 4.700 4.170 -0.003 0.000 0.298 96 I C -1.220 174.957 176.117 0.101 0.000 1.089 96 I CA -0.728 60.640 61.300 0.113 0.000 1.041 96 I CB 2.187 40.230 38.000 0.071 0.000 1.235 96 I HN 0.230 nan 8.210 nan 0.000 0.423 97 V N 6.312 126.236 119.914 0.017 0.000 2.769 97 V HA 0.499 4.617 4.120 -0.003 0.000 0.312 97 V C -1.156 174.915 176.094 -0.039 0.000 1.061 97 V CA -0.510 61.773 62.300 -0.029 0.000 0.931 97 V CB 1.770 33.480 31.823 -0.188 0.000 1.010 97 V HN 0.678 nan 8.190 nan 0.000 0.433 98 Y N 0.911 121.112 120.300 -0.166 0.000 2.536 98 Y HA 0.879 5.427 4.550 -0.003 0.000 0.347 98 Y C -0.009 175.702 175.900 -0.315 0.000 1.000 98 Y CA -0.754 57.222 58.100 -0.206 0.000 1.051 98 Y CB 1.763 40.142 38.460 -0.134 0.000 1.259 98 Y HN 0.681 nan 8.280 nan 0.000 0.468 99 T N -1.922 112.346 114.554 -0.476 0.000 2.937 99 T HA 0.312 4.661 4.350 -0.003 0.000 0.283 99 T C -0.188 174.043 174.700 -0.782 0.000 1.012 99 T CA -0.587 60.950 62.100 -0.939 0.000 0.997 99 T CB 1.420 69.348 68.868 -1.567 0.000 1.136 99 T HN 0.653 nan 8.240 nan 0.000 0.551 100 D N -0.741 119.036 120.400 -1.039 0.000 2.349 100 D HA 0.098 4.736 4.640 -0.003 0.000 0.215 100 D C 1.469 177.751 176.300 -0.030 0.000 1.016 100 D CA 0.342 54.093 54.000 -0.414 0.000 0.870 100 D CB -0.190 40.453 40.800 -0.262 0.000 0.917 100 D HN 0.726 nan 8.370 nan 0.000 0.524 101 W N 1.489 122.796 121.300 0.012 0.000 2.308 101 W HA -0.142 4.516 4.660 -0.003 0.000 0.301 101 W C 1.093 177.631 176.519 0.032 0.000 1.220 101 W CA 0.075 57.429 57.345 0.016 0.000 1.240 101 W CB -0.094 29.372 29.460 0.009 0.000 1.142 101 W HN -0.194 nan 8.180 nan 0.000 0.521 102 K N -0.211 120.318 120.400 0.215 0.000 2.375 102 K HA 0.295 4.614 4.320 -0.003 0.000 0.249 102 K C 0.619 177.295 176.600 0.126 0.000 0.942 102 K CA -0.827 55.552 56.287 0.154 0.000 0.806 102 K CB 2.138 34.719 32.500 0.137 0.000 1.227 102 K HN -0.238 nan 8.250 nan 0.000 0.430 103 R N 0.879 121.451 120.500 0.120 0.000 2.189 103 R HA -0.112 4.226 4.340 -0.003 0.000 0.223 103 R C 0.794 177.212 176.300 0.196 0.000 1.092 103 R CA 1.690 57.869 56.100 0.131 0.000 0.989 103 R CB 0.122 30.485 30.300 0.106 0.000 0.876 103 R HN 0.638 nan 8.270 nan 0.000 0.457 104 D N -1.398 119.120 120.400 0.197 0.000 2.395 104 D HA -0.011 4.627 4.640 -0.003 0.000 0.213 104 D C 0.655 177.079 176.300 0.207 0.000 1.110 104 D CA -0.137 54.054 54.000 0.318 0.000 0.835 104 D CB -0.153 40.777 40.800 0.216 0.000 0.965 104 D HN -0.095 nan 8.370 nan 0.000 0.505 105 N N 0.998 119.772 118.700 0.124 0.000 2.091 105 N HA -0.199 4.540 4.740 -0.003 0.000 0.193 105 N C 1.286 176.742 175.510 -0.091 0.000 1.021 105 N CA 0.832 53.922 53.050 0.068 0.000 0.862 105 N CB -0.702 37.860 38.487 0.126 0.000 1.018 105 N HN 0.318 nan 8.380 nan 0.000 0.429 106 F N 0.466 120.108 119.950 -0.514 0.000 2.171 106 F HA -0.180 4.345 4.527 -0.003 0.000 0.300 106 F C 1.716 177.095 175.800 -0.702 0.000 1.090 106 F CA 1.204 58.523 58.000 -1.136 0.000 1.293 106 F CB -0.506 37.550 39.000 -1.574 0.000 1.013 106 F HN 0.012 nan 8.300 nan 0.000 0.486 107 Y N 0.582 120.666 120.300 -0.360 0.000 2.242 107 Y HA -0.139 4.409 4.550 -0.003 0.000 0.291 107 Y C 2.932 178.667 175.900 -0.276 0.000 1.137 107 Y CA 1.321 59.218 58.100 -0.339 0.000 1.181 107 Y CB -1.267 37.141 38.460 -0.086 0.000 0.989 107 Y HN 0.183 nan 8.280 nan 0.000 0.527 108 S N -0.395 115.262 115.700 -0.072 0.000 2.481 108 S HA -0.066 4.402 4.470 -0.003 0.000 0.231 108 S C 2.153 176.671 174.600 -0.137 0.000 0.996 108 S CA 0.527 58.688 58.200 -0.065 0.000 0.942 108 S CB -0.608 62.580 63.200 -0.020 0.000 0.768 108 S HN 0.363 nan 8.310 nan 0.000 0.520 109 A N 2.004 124.671 122.820 -0.256 0.000 1.855 109 A HA 0.066 4.384 4.320 -0.003 0.000 0.215 109 A C 2.416 179.836 177.584 -0.273 0.000 1.191 109 A CA 1.489 53.372 52.037 -0.257 0.000 0.613 109 A CB -1.292 17.504 19.000 -0.339 0.000 0.829 109 A HN 0.775 nan 8.150 nan 0.000 0.442 110 V N -0.080 119.564 119.914 -0.449 0.000 2.515 110 V HA -0.211 3.908 4.120 -0.003 0.000 0.250 110 V C 2.167 178.173 176.094 -0.147 0.000 1.058 110 V CA 2.817 64.929 62.300 -0.314 0.000 1.064 110 V CB -0.648 30.922 31.823 -0.421 0.000 0.675 110 V HN 0.599 nan 8.190 nan 0.000 0.461 111 K N -0.020 120.306 120.400 -0.124 0.000 2.026 111 K HA -0.206 4.113 4.320 -0.003 0.000 0.208 111 K C 2.334 178.904 176.600 -0.050 0.000 1.048 111 K CA 2.088 58.343 56.287 -0.054 0.000 0.929 111 K CB -0.207 32.273 32.500 -0.034 0.000 0.713 111 K HN 0.512 nan 8.250 nan 0.000 0.439 112 K N 0.376 120.740 120.400 -0.061 0.000 2.063 112 K HA -0.130 4.188 4.320 -0.003 0.000 0.208 112 K C 1.877 178.457 176.600 -0.033 0.000 1.048 112 K CA 1.320 57.581 56.287 -0.043 0.000 0.928 112 K CB -0.088 32.385 32.500 -0.045 0.000 0.713 112 K HN 0.171 nan 8.250 nan 0.000 0.442 113 L N 0.284 121.484 121.223 -0.039 0.000 2.599 113 L HA -0.019 4.319 4.340 -0.003 0.000 0.230 113 L C 1.521 178.383 176.870 -0.013 0.000 1.141 113 L CA 0.120 54.950 54.840 -0.018 0.000 0.877 113 L CB 0.410 42.462 42.059 -0.011 0.000 1.009 113 L HN -0.047 nan 8.230 nan 0.000 0.447 114 V N -0.809 119.092 119.914 -0.022 0.000 3.276 114 V HA 0.125 4.243 4.120 -0.003 0.000 0.319 114 V C 0.608 176.689 176.094 -0.021 0.000 1.427 114 V CA -0.228 62.062 62.300 -0.016 0.000 1.102 114 V CB -0.024 31.792 31.823 -0.012 0.000 1.020 114 V HN 0.149 nan 8.190 nan 0.000 0.456 115 K N 1.073 121.461 120.400 -0.020 0.000 2.504 115 K HA 0.115 4.433 4.320 -0.003 0.000 0.278 115 K C 1.390 177.976 176.600 -0.024 0.000 1.025 115 K CA 1.071 57.345 56.287 -0.021 0.000 1.093 115 K CB -0.266 32.224 32.500 -0.017 0.000 0.873 115 K HN 0.561 nan 8.250 nan 0.000 0.483 116 G N 1.115 109.898 108.800 -0.029 0.000 2.234 116 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.260 116 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.260 116 G C 0.356 175.231 174.900 -0.042 0.000 0.987 116 G CA 0.272 45.352 45.100 -0.032 0.000 0.625 116 G HN 0.909 nan 8.290 nan 0.000 0.532 117 A N -0.145 122.647 122.820 -0.048 0.000 2.440 117 A HA 0.695 5.013 4.320 -0.003 0.000 0.251 117 A C 1.115 178.645 177.584 -0.091 0.000 1.089 117 A CA 1.280 53.279 52.037 -0.063 0.000 0.779 117 A CB 0.429 19.394 19.000 -0.059 0.000 1.022 117 A HN 0.414 nan 8.150 nan 0.000 0.492 121 G N 6.899 115.791 108.800 0.153 0.000 2.325 121 G HA2 0.663 4.621 3.960 -0.003 0.000 0.298 121 G HA3 0.663 4.621 3.960 -0.003 0.000 0.298 121 G C -0.518 174.426 174.900 0.073 0.000 1.134 121 G CA -0.344 44.868 45.100 0.187 0.000 0.876 121 G HN 0.627 nan 8.290 nan 0.000 0.452 122 I N -1.360 119.304 120.570 0.157 0.000 3.067 122 I HA 0.629 4.797 4.170 -0.003 0.000 0.312 122 I C -0.543 175.669 176.117 0.159 0.000 1.073 122 I CA -1.367 59.987 61.300 0.090 0.000 1.016 122 I CB 2.541 40.573 38.000 0.053 0.000 1.227 122 I HN 0.298 nan 8.210 nan 0.000 0.456 123 E N 1.635 121.924 120.200 0.148 0.000 2.001 123 E HA 0.212 4.561 4.350 -0.003 0.000 0.279 123 E C 0.012 176.764 176.600 0.253 0.000 1.045 123 E CA -0.149 56.374 56.400 0.206 0.000 0.833 123 E CB 0.344 30.176 29.700 0.221 0.000 1.077 123 E HN 0.592 nan 8.360 nan 0.000 0.397 124 H N 1.857 120.961 119.070 0.056 0.000 2.545 124 H HA -0.096 4.458 4.556 -0.003 0.000 0.282 124 H C 0.959 176.313 175.328 0.044 0.000 1.020 124 H CA 0.650 56.719 56.048 0.036 0.000 1.243 124 H CB 0.472 30.259 29.762 0.041 0.000 1.377 124 H HN 0.517 nan 8.280 nan 0.000 0.581 125 D N -0.996 119.519 120.400 0.192 0.000 2.349 125 D HA -0.099 4.539 4.640 -0.003 0.000 0.214 125 D C 1.457 177.854 176.300 0.161 0.000 1.063 125 D CA 0.430 54.512 54.000 0.136 0.000 0.847 125 D CB -0.233 40.630 40.800 0.106 0.000 0.933 125 D HN 0.527 nan 8.370 nan 0.000 0.513 126 H N -0.146 118.966 119.070 0.071 0.000 3.067 126 H HA 0.200 4.754 4.556 -0.003 0.000 0.241 126 H C -0.269 175.080 175.328 0.035 0.000 0.961 126 H CA 0.088 56.169 56.048 0.055 0.000 1.123 126 H CB 1.040 30.840 29.762 0.063 0.000 1.448 126 H HN -0.164 nan 8.280 nan 0.000 0.457 127 V N 4.473 124.349 119.914 -0.063 0.000 2.521 127 V HA 0.043 4.162 4.120 -0.003 0.000 0.286 127 V C 1.072 177.087 176.094 -0.131 0.000 1.034 127 V CA 0.517 62.740 62.300 -0.128 0.000 1.045 127 V CB 0.895 32.594 31.823 -0.206 0.000 0.974 127 V HN 0.535 nan 8.190 nan 0.000 0.480 128 T N 3.117 117.624 114.554 -0.078 0.000 2.788 128 T HA 0.374 4.722 4.350 -0.003 0.000 0.287 128 T C 1.234 175.907 174.700 -0.046 0.000 1.007 128 T CA -0.569 61.495 62.100 -0.061 0.000 1.005 128 T CB 0.706 69.549 68.868 -0.041 0.000 1.012 128 T HN 0.326 nan 8.240 nan 0.000 0.530 132 R N 1.335 121.799 120.500 -0.061 0.000 2.073 132 R HA -0.144 4.195 4.340 -0.003 0.000 0.234 132 R C 2.568 178.770 176.300 -0.163 0.000 1.134 132 R CA 2.047 58.009 56.100 -0.231 0.000 0.952 132 R CB -0.361 29.800 30.300 -0.233 0.000 0.850 132 R HN 0.555 nan 8.270 nan 0.000 0.433 138 A N 0.433 123.220 122.820 -0.054 0.000 2.095 138 A HA 0.168 4.486 4.320 -0.003 0.000 0.212 138 A C 0.845 178.452 177.584 0.039 0.000 1.162 138 A CA 0.261 52.290 52.037 -0.014 0.000 0.753 138 A CB 0.248 19.250 19.000 0.002 0.000 0.840 138 A HN 0.214 nan 8.150 nan 0.000 0.468 139 L N -0.138 121.132 121.223 0.079 0.000 2.556 139 L HA 0.270 4.608 4.340 -0.003 0.000 0.243 139 L C -2.174 174.714 176.870 0.030 0.000 1.331 139 L CA -1.754 53.124 54.840 0.062 0.000 0.927 139 L CB 1.029 43.158 42.059 0.117 0.000 1.219 139 L HN 0.004 nan 8.230 nan 0.000 0.490 140 P HA -0.259 nan 4.420 nan 0.000 0.216 140 P C 1.392 178.677 177.300 -0.024 0.000 0.860 140 P CA 1.768 64.867 63.100 -0.002 0.000 1.042 140 P CB 0.164 31.858 31.700 -0.010 0.000 0.716 141 G N -1.762 107.012 108.800 -0.044 0.000 3.234 141 G HA2 0.025 3.984 3.960 -0.003 0.000 0.221 141 G HA3 0.025 3.984 3.960 -0.003 0.000 0.221 141 G C -0.026 174.805 174.900 -0.116 0.000 1.229 141 G CA 0.155 45.218 45.100 -0.062 0.000 0.909 141 G HN 0.250 nan 8.290 nan 0.000 0.510 142 T N 0.571 115.018 114.554 -0.180 0.000 2.856 142 T HA 0.283 4.631 4.350 -0.003 0.000 0.292 142 T C -0.113 174.285 174.700 -0.504 0.000 0.980 142 T CA -0.161 61.724 62.100 -0.357 0.000 1.091 142 T CB 2.024 70.598 68.868 -0.491 0.000 0.936 142 T HN 0.324 nan 8.240 nan 0.000 0.503 143 E N 2.169 122.104 120.200 -0.442 0.000 2.197 143 E HA 0.362 4.710 4.350 -0.003 0.000 0.281 143 E C -1.189 175.155 176.600 -0.427 0.000 0.995 143 E CA -0.597 55.614 56.400 -0.314 0.000 0.808 143 E CB 0.581 30.198 29.700 -0.138 0.000 1.093 143 E HN 0.383 nan 8.360 nan 0.000 0.394 144 F N 3.080 123.065 119.950 0.057 0.000 2.427 144 F HA 0.366 4.891 4.527 -0.003 0.000 0.346 144 F C 0.024 175.929 175.800 0.175 0.000 1.120 144 F CA -0.600 57.462 58.000 0.103 0.000 1.033 144 F CB 1.551 40.603 39.000 0.087 0.000 1.126 144 F HN 0.132 nan 8.300 nan 0.000 0.462 145 V N 2.158 122.279 119.914 0.345 0.000 2.769 145 V HA 0.254 4.372 4.120 -0.003 0.000 0.312 145 V C -0.794 175.386 176.094 0.145 0.000 1.061 145 V CA -0.968 61.468 62.300 0.226 0.000 0.931 145 V CB 2.320 34.248 31.823 0.176 0.000 1.010 145 V HN 0.672 nan 8.190 nan 0.000 0.433 146 D N 2.132 122.387 120.400 -0.242 0.000 2.350 146 D HA 0.254 4.892 4.640 -0.003 0.000 0.249 146 D C 0.196 176.450 176.300 -0.076 0.000 1.119 146 D CA 0.322 54.079 54.000 -0.405 0.000 0.886 146 D CB 1.771 42.142 40.800 -0.715 0.000 1.195 146 D HN 0.253 nan 8.370 nan 0.000 0.437 147 V N 3.497 123.353 119.914 -0.096 0.000 3.502 147 V HA 0.312 4.430 4.120 -0.003 0.000 0.288 147 V C 1.600 177.610 176.094 -0.140 0.000 1.461 147 V CA 0.907 63.028 62.300 -0.297 0.000 1.029 147 V CB 0.297 31.924 31.823 -0.326 0.000 0.843 147 V HN 0.723 nan 8.190 nan 0.000 0.438 151 V N -0.446 119.413 119.914 -0.091 0.000 2.358 151 V HA -0.227 3.892 4.120 -0.003 0.000 0.246 151 V C 2.442 178.483 176.094 -0.089 0.000 1.047 151 V CA 1.602 63.911 62.300 0.015 0.000 1.035 151 V CB -1.121 30.797 31.823 0.158 0.000 0.658 151 V HN 0.166 nan 8.190 nan 0.000 0.452 152 M N -0.786 118.718 119.600 -0.161 0.000 2.082 152 M HA -0.253 4.225 4.480 -0.003 0.000 0.258 152 M C 2.058 178.177 176.300 -0.301 0.000 1.069 152 M CA 2.302 57.416 55.300 -0.310 0.000 1.102 152 M CB -0.674 31.668 32.600 -0.431 0.000 1.336 152 M HN 0.479 nan 8.290 nan 0.000 0.404 156 V N -0.439 119.449 119.914 -0.044 0.000 2.469 156 V HA -0.076 4.042 4.120 -0.003 0.000 0.251 156 V C 1.102 177.240 176.094 0.074 0.000 1.064 156 V CA 1.159 63.474 62.300 0.025 0.000 1.066 156 V CB -0.409 31.474 31.823 0.101 0.000 0.667 156 V HN -0.005 nan 8.190 nan 0.000 0.461 157 I N 1.656 122.276 120.570 0.084 0.000 2.325 157 I HA 0.483 4.651 4.170 -0.003 0.000 0.291 157 I C 0.055 176.234 176.117 0.104 0.000 1.019 157 I CA -0.457 60.901 61.300 0.096 0.000 1.302 157 I CB 0.808 38.867 38.000 0.097 0.000 1.401 157 I HN 0.222 nan 8.210 nan 0.000 0.485 158 K N 4.193 124.661 120.400 0.112 0.000 2.130 158 K HA 0.366 4.685 4.320 -0.003 0.000 0.268 158 K C 0.325 176.983 176.600 0.096 0.000 0.983 158 K CA -0.393 55.972 56.287 0.131 0.000 0.893 158 K CB 1.249 33.843 32.500 0.158 0.000 1.066 158 K HN 0.713 nan 8.250 nan 0.000 0.450 159 S N 0.286 116.033 115.700 0.078 0.000 2.661 159 S HA 0.160 4.628 4.470 -0.003 0.000 0.265 159 S C 0.916 175.548 174.600 0.053 0.000 1.225 159 S CA -0.351 57.877 58.200 0.046 0.000 0.986 159 S CB 1.104 64.304 63.200 -0.000 0.000 1.008 159 S HN 0.397 nan 8.310 nan 0.000 0.565 160 S N 0.640 116.365 115.700 0.042 0.000 2.356 160 S HA -0.106 4.362 4.470 -0.003 0.000 0.223 160 S C 1.832 176.467 174.600 0.059 0.000 1.032 160 S CA 1.410 59.637 58.200 0.044 0.000 1.005 160 S CB -0.660 62.559 63.200 0.032 0.000 0.867 160 S HN 0.785 nan 8.310 nan 0.000 0.449 161 E N 0.902 121.145 120.200 0.071 0.000 2.085 161 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 161 E C 2.133 178.856 176.600 0.205 0.000 0.994 161 E CA 1.150 57.630 56.400 0.133 0.000 0.801 161 E CB -0.146 29.679 29.700 0.208 0.000 0.743 161 E HN 0.587 nan 8.360 nan 0.000 0.453 166 I N -1.116 119.504 120.570 0.083 0.000 2.361 166 I HA -0.287 3.881 4.170 -0.003 0.000 0.251 166 I C 2.538 178.703 176.117 0.081 0.000 1.133 166 I CA 0.977 62.358 61.300 0.135 0.000 1.413 166 I CB -0.338 37.765 38.000 0.172 0.000 1.073 166 I HN 0.235 nan 8.210 nan 0.000 0.424 170 A N 0.618 123.450 122.820 0.021 0.000 1.940 170 A HA -0.049 4.269 4.320 -0.003 0.000 0.219 170 A C 2.312 179.896 177.584 -0.001 0.000 1.176 170 A CA 1.884 53.921 52.037 -0.000 0.000 0.631 170 A CB -0.463 18.540 19.000 0.005 0.000 0.814 170 A HN 0.370 nan 8.150 nan 0.000 0.446 171 R N -0.260 120.244 120.500 0.006 0.000 2.081 171 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 171 R C 1.850 178.147 176.300 -0.006 0.000 1.131 171 R CA 1.760 57.862 56.100 0.002 0.000 0.960 171 R CB -0.356 29.941 30.300 -0.005 0.000 0.856 171 R HN 0.582 nan 8.270 nan 0.000 0.436 172 I N 0.137 120.700 120.570 -0.011 0.000 2.439 172 I HA -0.186 3.982 4.170 -0.003 0.000 0.251 172 I C 2.154 178.231 176.117 -0.066 0.000 1.139 172 I CA 0.805 62.089 61.300 -0.026 0.000 1.438 172 I CB -0.171 37.826 38.000 -0.007 0.000 1.085 172 I HN 0.139 nan 8.210 nan 0.000 0.427 173 S N 0.658 116.307 115.700 -0.085 0.000 2.370 173 S HA -0.200 4.268 4.470 -0.003 0.000 0.226 173 S C 1.578 176.102 174.600 -0.127 0.000 1.033 173 S CA 1.506 59.613 58.200 -0.154 0.000 1.011 173 S CB -0.293 62.811 63.200 -0.160 0.000 0.852 173 S HN 0.440 nan 8.310 nan 0.000 0.457 174 D N 1.170 121.550 120.400 -0.034 0.000 2.178 174 D HA -0.006 4.632 4.640 -0.003 0.000 0.201 174 D C 1.779 178.105 176.300 0.045 0.000 0.980 174 D CA 0.739 54.775 54.000 0.059 0.000 0.842 174 D CB -0.287 40.586 40.800 0.123 0.000 0.948 174 D HN 0.386 nan 8.370 nan 0.000 0.472 175 I N 0.775 121.342 120.570 -0.004 0.000 2.252 175 I HA -0.124 4.044 4.170 -0.003 0.000 0.245 175 I C 2.563 178.648 176.117 -0.055 0.000 1.102 175 I CA 1.178 62.471 61.300 -0.010 0.000 1.385 175 I CB -0.443 37.544 38.000 -0.021 0.000 1.064 175 I HN -0.002 nan 8.210 nan 0.000 0.414 176 G N 0.677 109.413 108.800 -0.107 0.000 2.440 176 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 176 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 176 G C 1.740 176.515 174.900 -0.208 0.000 1.154 176 G CA 0.863 45.870 45.100 -0.154 0.000 0.767 176 G HN 0.490 nan 8.290 nan 0.000 0.552 177 G N 1.204 109.824 108.800 -0.301 0.000 2.446 177 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.217 177 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.217 177 G C 2.074 176.779 174.900 -0.324 0.000 1.168 177 G CA 1.689 46.423 45.100 -0.611 0.000 0.771 177 G HN 0.678 nan 8.290 nan 0.000 0.551 178 A N 1.058 123.898 122.820 0.033 0.000 1.902 178 A HA 0.276 4.594 4.320 -0.003 0.000 0.217 178 A C 2.825 180.434 177.584 0.041 0.000 1.181 178 A CA 2.286 54.434 52.037 0.184 0.000 0.623 178 A CB -0.776 18.322 19.000 0.164 0.000 0.818 178 A HN 0.835 nan 8.150 nan 0.000 0.443 179 A N -0.979 121.823 122.820 -0.029 0.000 1.902 179 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 179 A C 2.316 179.841 177.584 -0.099 0.000 1.181 179 A CA 2.308 54.310 52.037 -0.058 0.000 0.623 179 A CB -1.260 17.698 19.000 -0.071 0.000 0.818 179 A HN 0.429 nan 8.150 nan 0.000 0.443 180 T N 0.377 114.847 114.554 -0.141 0.000 2.674 180 T HA -0.043 4.305 4.350 -0.003 0.000 0.265 180 T C 2.283 176.891 174.700 -0.154 0.000 1.039 180 T CA 1.782 63.760 62.100 -0.203 0.000 1.150 180 T CB -0.603 68.144 68.868 -0.202 0.000 0.864 180 T HN 0.618 nan 8.240 nan 0.000 0.427 181 A N 1.714 124.504 122.820 -0.051 0.000 1.892 181 A HA -0.037 4.281 4.320 -0.003 0.000 0.218 181 A C 2.648 180.241 177.584 0.014 0.000 1.188 181 A CA 2.237 54.302 52.037 0.047 0.000 0.631 181 A CB -1.275 17.843 19.000 0.196 0.000 0.822 181 A HN 0.544 nan 8.150 nan 0.000 0.447 182 A N -0.822 121.998 122.820 0.001 0.000 2.019 182 A HA 0.199 4.517 4.320 -0.003 0.000 0.219 182 A C 2.262 179.816 177.584 -0.050 0.000 1.164 182 A CA 1.985 54.015 52.037 -0.012 0.000 0.644 182 A CB -0.659 18.334 19.000 -0.011 0.000 0.805 182 A HN 1.168 nan 8.150 nan 0.000 0.449 183 A N -0.930 121.829 122.820 -0.102 0.000 2.195 183 A HA 0.369 4.687 4.320 -0.003 0.000 0.210 183 A C 0.621 178.102 177.584 -0.171 0.000 1.165 183 A CA -0.165 51.785 52.037 -0.145 0.000 0.806 183 A CB -0.088 18.791 19.000 -0.201 0.000 0.847 183 A HN 0.307 nan 8.150 nan 0.000 0.482 184 I N 0.929 121.411 120.570 -0.147 0.000 2.618 184 I HA 0.340 4.508 4.170 -0.003 0.000 0.284 184 I C 0.503 176.607 176.117 -0.022 0.000 1.146 184 I CA 0.492 61.739 61.300 -0.089 0.000 1.425 184 I CB 0.074 38.083 38.000 0.014 0.000 1.383 184 I HN 0.135 nan 8.210 nan 0.000 0.562 185 S N 4.488 120.184 115.700 -0.007 0.000 2.579 185 S HA 0.591 5.059 4.470 -0.003 0.000 0.290 185 S C -0.648 173.960 174.600 0.013 0.000 1.123 185 S CA -0.575 57.629 58.200 0.006 0.000 0.894 185 S CB 1.139 64.330 63.200 -0.014 0.000 1.095 185 S HN 0.905 nan 8.310 nan 0.000 0.450 186 A N 2.258 125.091 122.820 0.023 0.000 2.567 186 A HA 0.510 4.828 4.320 -0.003 0.000 0.240 186 A C 1.629 179.217 177.584 0.007 0.000 1.053 186 A CA 1.103 53.152 52.037 0.021 0.000 0.755 186 A CB -1.123 17.891 19.000 0.023 0.000 0.978 186 A HN 2.503 nan 8.150 nan 0.000 0.507 187 G N 0.633 109.436 108.800 0.005 0.000 2.254 187 G HA2 -0.123 3.836 3.960 -0.003 0.000 0.225 187 G HA3 -0.123 3.836 3.960 -0.003 0.000 0.225 187 G C 0.492 175.379 174.900 -0.022 0.000 1.003 187 G CA 0.209 45.306 45.100 -0.005 0.000 0.622 187 G HN 1.980 nan 8.290 nan 0.000 0.507 188 V N 3.131 123.024 119.914 -0.034 0.000 2.546 188 V HA 0.655 4.773 4.120 -0.003 0.000 0.284 188 V C -1.913 174.124 176.094 -0.095 0.000 1.050 188 V CA -1.760 60.491 62.300 -0.082 0.000 0.981 188 V CB 1.478 33.239 31.823 -0.104 0.000 0.990 188 V HN 0.139 nan 8.190 nan 0.000 0.474 189 P HA 0.265 nan 4.420 nan 0.000 0.274 189 P C 0.471 177.620 177.300 -0.252 0.000 1.231 189 P CA -0.215 62.729 63.100 -0.260 0.000 0.790 189 P CB 0.652 31.998 31.700 -0.589 0.000 0.951 190 E N 1.253 121.453 120.200 0.000 0.000 2.049 190 E HA -0.271 4.077 4.350 -0.003 0.000 0.198 190 E C 1.779 178.451 176.600 0.120 0.000 1.007 190 E CA 1.773 58.317 56.400 0.241 0.000 0.809 190 E CB -0.752 29.118 29.700 0.283 0.000 0.749 190 E HN 0.660 nan 8.360 nan 0.000 0.450 191 Y N 1.126 121.504 120.300 0.129 0.000 2.256 191 Y HA -0.134 4.415 4.550 -0.003 0.000 0.288 191 Y C 1.914 177.838 175.900 0.039 0.000 1.155 191 Y CA 0.925 59.079 58.100 0.089 0.000 1.203 191 Y CB -0.390 38.110 38.460 0.067 0.000 0.980 191 Y HN -0.117 nan 8.280 nan 0.000 0.530 192 E N 0.939 120.827 120.200 -0.521 0.000 2.110 192 E HA -0.124 4.225 4.350 -0.003 0.000 0.193 192 E C 2.441 178.930 176.600 -0.185 0.000 0.988 192 E CA 1.374 57.601 56.400 -0.287 0.000 0.804 192 E CB -0.401 29.079 29.700 -0.367 0.000 0.745 192 E HN 0.514 nan 8.360 nan 0.000 0.458 193 V N 1.484 121.243 119.914 -0.258 0.000 2.307 193 V HA -0.236 3.882 4.120 -0.003 0.000 0.245 193 V C 2.463 178.422 176.094 -0.226 0.000 1.045 193 V CA 1.705 63.782 62.300 -0.373 0.000 1.024 193 V CB -0.880 30.403 31.823 -0.900 0.000 0.651 193 V HN 0.237 nan 8.190 nan 0.000 0.449 194 A N 0.081 122.860 122.820 -0.069 0.000 1.883 194 A HA -0.224 4.095 4.320 -0.003 0.000 0.217 194 A C 2.194 179.795 177.584 0.029 0.000 1.186 194 A CA 2.184 54.253 52.037 0.054 0.000 0.624 194 A CB -0.600 18.513 19.000 0.188 0.000 0.822 194 A HN 0.501 nan 8.150 nan 0.000 0.444 195 I N -0.375 120.218 120.570 0.039 0.000 2.127 195 I HA -0.317 3.851 4.170 -0.003 0.000 0.241 195 I C 3.041 179.152 176.117 -0.009 0.000 1.075 195 I CA 1.165 62.486 61.300 0.035 0.000 1.334 195 I CB -0.497 37.539 38.000 0.059 0.000 1.040 195 I HN 0.383 nan 8.210 nan 0.000 0.405 196 A N 0.551 123.344 122.820 -0.046 0.000 1.892 196 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 196 A C 2.381 179.925 177.584 -0.067 0.000 1.188 196 A CA 2.767 54.766 52.037 -0.063 0.000 0.631 196 A CB -1.227 17.713 19.000 -0.099 0.000 0.822 196 A HN 0.445 nan 8.150 nan 0.000 0.447 197 T N -0.461 114.041 114.554 -0.087 0.000 2.701 197 T HA -0.116 4.232 4.350 -0.003 0.000 0.263 197 T C 2.033 176.693 174.700 -0.067 0.000 1.040 197 T CA 1.918 63.962 62.100 -0.093 0.000 1.147 197 T CB -0.725 68.073 68.868 -0.117 0.000 0.865 197 T HN 0.538 nan 8.240 nan 0.000 0.426 201 M N -0.952 118.624 119.600 -0.040 0.000 2.200 201 M HA -0.091 4.387 4.480 -0.003 0.000 0.265 201 M C 2.094 178.386 176.300 -0.013 0.000 1.066 201 M CA 1.124 56.402 55.300 -0.037 0.000 1.127 201 M CB -0.349 32.212 32.600 -0.065 0.000 1.379 201 M HN 0.247 nan 8.290 nan 0.000 0.420 202 V N 0.504 120.413 119.914 -0.008 0.000 2.295 202 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 202 V C 2.321 178.417 176.094 0.004 0.000 1.049 202 V CA 1.830 64.131 62.300 0.002 0.000 1.024 202 V CB -0.774 31.051 31.823 0.004 0.000 0.648 202 V HN 0.438 nan 8.190 nan 0.000 0.447 206 A N 0.577 123.442 122.820 0.076 0.000 2.024 206 A HA -0.232 4.087 4.320 -0.003 0.000 0.220 206 A C 2.384 179.993 177.584 0.041 0.000 1.164 206 A CA 1.619 53.685 52.037 0.049 0.000 0.643 206 A CB -0.619 18.387 19.000 0.010 0.000 0.806 206 A HN 0.340 nan 8.150 nan 0.000 0.451 210 P HA -0.163 nan 4.420 nan 0.000 0.215 210 P C -1.063 176.244 177.300 0.011 0.000 1.153 210 P CA 1.559 64.558 63.100 -0.168 0.000 0.853 210 P CB 0.172 31.633 31.700 -0.399 0.000 0.788 211 Y N -1.134 119.104 120.300 -0.104 0.000 2.396 211 Y HA 0.595 5.144 4.550 -0.003 0.000 0.332 211 Y C -1.564 174.477 175.900 0.235 0.000 1.034 211 Y CA -1.252 56.903 58.100 0.091 0.000 1.057 211 Y CB 1.512 40.060 38.460 0.147 0.000 1.220 211 Y HN -0.289 nan 8.280 nan 0.000 0.440 212 V N 5.770 125.233 119.914 -0.753 0.000 3.048 212 V HA 0.467 4.585 4.120 -0.003 0.000 0.303 212 V C -1.586 174.004 176.094 -0.839 0.000 1.214 212 V CA -0.642 61.186 62.300 -0.786 0.000 0.984 212 V CB 2.437 34.026 31.823 -0.390 0.000 1.054 212 V HN 0.850 nan 8.190 nan 0.000 0.430 213 E N 5.549 125.266 120.200 -0.805 0.000 2.146 213 E HA 0.392 4.741 4.350 -0.003 0.000 0.282 213 E C -1.159 175.251 176.600 -0.316 0.000 0.989 213 E CA -0.762 55.370 56.400 -0.446 0.000 0.799 213 E CB 1.516 31.032 29.700 -0.306 0.000 1.088 213 E HN 0.353 nan 8.360 nan 0.000 0.397 214 L N 4.748 125.862 121.223 -0.181 0.000 2.312 214 L HA 0.364 4.702 4.340 -0.003 0.000 0.287 214 L C -0.131 176.707 176.870 -0.054 0.000 1.091 214 L CA 0.643 55.422 54.840 -0.101 0.000 0.846 214 L CB -0.779 41.245 42.059 -0.058 0.000 1.219 214 L HN 0.612 nan 8.230 nan 0.000 0.439 215 M N 2.040 121.615 119.600 -0.041 0.000 2.572 215 M HA 0.317 4.795 4.480 -0.003 0.000 0.299 215 M C 0.462 176.803 176.300 0.067 0.000 1.205 215 M CA -0.684 54.621 55.300 0.008 0.000 0.876 215 M CB 2.446 35.047 32.600 0.002 0.000 1.728 215 M HN 0.428 nan 8.290 nan 0.000 0.458 216 D N -1.095 119.357 120.400 0.087 0.000 2.824 216 D HA -0.165 4.474 4.640 -0.003 0.000 0.192 216 D C 0.003 176.490 176.300 0.312 0.000 1.117 216 D CA 1.723 55.820 54.000 0.162 0.000 1.001 216 D CB -1.560 39.373 40.800 0.223 0.000 1.055 216 D HN 0.718 nan 8.370 nan 0.000 0.390 217 T N 1.015 115.705 114.554 0.227 0.000 2.891 217 T HA 0.159 4.507 4.350 -0.003 0.000 0.296 217 T C 0.379 175.252 174.700 0.289 0.000 1.025 217 T CA 0.975 63.198 62.100 0.206 0.000 1.149 217 T CB 0.026 68.939 68.868 0.075 0.000 1.007 217 T HN 0.426 nan 8.240 nan 0.000 0.528 218 W N 3.339 124.618 121.300 -0.034 0.000 3.025 218 W HA 0.718 5.376 4.660 -0.002 0.000 0.343 218 W C -2.335 174.158 176.519 -0.044 0.000 1.246 218 W CA -1.152 56.139 57.345 -0.089 0.000 1.178 218 W CB 1.046 30.369 29.460 -0.229 0.000 1.463 218 W HN 0.275 nan 8.180 nan 0.000 0.578 219 I N 2.118 122.719 120.570 0.052 0.000 2.647 219 I HA 0.346 4.514 4.170 -0.003 0.000 0.295 219 I C -1.313 174.960 176.117 0.260 0.000 1.078 219 I CA -1.052 60.243 61.300 -0.008 0.000 1.048 219 I CB 1.604 39.618 38.000 0.023 0.000 1.239 219 I HN 0.547 nan 8.210 nan 0.000 0.421 220 W N 6.136 127.630 121.300 0.324 0.000 2.362 220 W HA 0.350 5.008 4.660 -0.003 0.000 0.316 220 W C -0.958 175.698 176.519 0.229 0.000 1.024 220 W CA -1.031 56.511 57.345 0.328 0.000 1.270 220 W CB 1.485 31.187 29.460 0.403 0.000 1.273 220 W HN 0.218 nan 8.180 nan 0.000 0.424 221 F N 4.399 124.512 119.950 0.271 0.000 2.403 221 F HA 0.449 4.974 4.527 -0.003 0.000 0.355 221 F C -0.250 175.589 175.800 0.065 0.000 1.119 221 F CA -0.558 57.506 58.000 0.106 0.000 1.007 221 F CB 0.790 39.818 39.000 0.048 0.000 1.194 221 F HN 0.217 nan 8.300 nan 0.000 0.443 222 Q N 3.509 122.978 119.800 -0.551 0.000 2.309 222 Q HA 0.643 4.981 4.340 -0.003 0.000 0.264 222 Q C -0.889 174.687 176.000 -0.706 0.000 1.008 222 Q CA -0.929 54.580 55.803 -0.490 0.000 0.853 222 Q CB 2.158 30.721 28.738 -0.292 0.000 1.314 222 Q HN 0.685 nan 8.270 nan 0.000 0.448 223 S N 0.469 115.874 115.700 -0.493 0.000 2.549 223 S HA 0.879 5.348 4.470 -0.003 0.000 0.280 223 S C 0.338 174.771 174.600 -0.278 0.000 1.109 223 S CA -0.071 57.874 58.200 -0.425 0.000 0.905 223 S CB 1.685 64.689 63.200 -0.326 0.000 1.081 223 S HN 1.053 nan 8.310 nan 0.000 0.477 224 G N 2.487 111.126 108.800 -0.269 0.000 2.564 224 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.273 224 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.273 224 G C 0.703 175.491 174.900 -0.186 0.000 1.242 224 G CA 0.230 45.215 45.100 -0.192 0.000 0.951 224 G HN 1.530 nan 8.290 nan 0.000 0.564 225 I N 1.294 121.784 120.570 -0.132 0.000 2.502 225 I HA -0.167 4.001 4.170 -0.003 0.000 0.258 225 I C 2.141 178.178 176.117 -0.135 0.000 1.172 225 I CA 1.910 63.140 61.300 -0.117 0.000 1.430 225 I CB -0.236 37.714 38.000 -0.083 0.000 1.086 225 I HN 0.464 nan 8.210 nan 0.000 0.440 226 N N 0.485 119.094 118.700 -0.151 0.000 2.573 226 N HA -0.108 4.631 4.740 -0.003 0.000 0.187 226 N C 1.519 176.910 175.510 -0.199 0.000 1.107 226 N CA 1.529 54.481 53.050 -0.163 0.000 0.918 226 N CB -0.353 38.040 38.487 -0.157 0.000 0.966 226 N HN 0.537 nan 8.380 nan 0.000 0.448 227 T N -2.174 112.250 114.554 -0.218 0.000 3.107 227 T HA -0.010 4.338 4.350 -0.003 0.000 0.249 227 T C 1.049 175.644 174.700 -0.175 0.000 1.096 227 T CA -0.067 61.894 62.100 -0.232 0.000 1.012 227 T CB 0.053 68.731 68.868 -0.318 0.000 0.977 227 T HN 0.104 nan 8.240 nan 0.000 0.527 228 D N 1.642 121.953 120.400 -0.147 0.000 2.363 228 D HA 0.115 4.753 4.640 -0.003 0.000 0.220 228 D C 0.901 177.137 176.300 -0.107 0.000 0.994 228 D CA 0.005 53.943 54.000 -0.104 0.000 0.890 228 D CB -0.300 40.449 40.800 -0.086 0.000 0.906 228 D HN 0.515 nan 8.370 nan 0.000 0.530 229 G N -0.646 108.060 108.800 -0.157 0.000 2.683 229 G HA2 0.514 4.472 3.960 -0.003 0.000 0.299 229 G HA3 0.514 4.472 3.960 -0.003 0.000 0.299 229 G C 0.573 175.311 174.900 -0.270 0.000 1.432 229 G CA -0.236 44.737 45.100 -0.211 0.000 0.978 229 G HN 0.114 nan 8.290 nan 0.000 0.513 230 A N 1.488 124.122 122.820 -0.310 0.000 2.070 230 A HA -0.012 4.306 4.320 -0.003 0.000 0.220 230 A C 1.358 178.747 177.584 -0.325 0.000 1.159 230 A CA 1.295 53.177 52.037 -0.259 0.000 0.656 230 A CB -0.414 18.401 19.000 -0.309 0.000 0.800 230 A HN 0.815 nan 8.150 nan 0.000 0.453 231 H N -1.091 117.593 119.070 -0.642 0.000 2.542 231 H HA 0.141 4.695 4.556 -0.003 0.000 0.283 231 H C -0.398 174.155 175.328 -1.292 0.000 1.059 231 H CA -0.886 54.399 56.048 -1.271 0.000 1.162 231 H CB 0.133 29.460 29.762 -0.726 0.000 1.539 231 H HN 0.300 nan 8.280 nan 0.000 0.543 232 N N 3.326 121.594 118.700 -0.720 0.000 2.411 232 N HA -0.006 4.732 4.740 -0.003 0.000 0.261 232 N C -2.401 172.738 175.510 -0.618 0.000 1.248 232 N CA -0.991 51.751 53.050 -0.512 0.000 0.885 232 N CB 0.460 38.751 38.487 -0.327 0.000 1.062 232 N HN 0.211 nan 8.380 nan 0.000 0.471 233 P HA 0.037 nan 4.420 nan 0.000 0.272 233 P C -0.230 177.099 177.300 0.048 0.000 1.240 233 P CA -0.403 62.654 63.100 -0.073 0.000 0.791 233 P CB 0.598 32.286 31.700 -0.019 0.000 0.978 234 V N 1.052 121.103 119.914 0.228 0.000 2.715 234 V HA 0.242 4.361 4.120 -0.003 0.000 0.299 234 V C 0.995 177.176 176.094 0.145 0.000 1.054 234 V CA 0.582 63.018 62.300 0.227 0.000 1.077 234 V CB 0.365 32.370 31.823 0.303 0.000 0.972 234 V HN 0.807 nan 8.190 nan 0.000 0.484 238 V N 5.577 125.516 119.914 0.041 0.000 2.583 238 V HA 0.082 4.201 4.120 -0.003 0.000 0.287 238 V C 0.201 176.305 176.094 0.017 0.000 1.051 238 V CA -0.433 61.880 62.300 0.021 0.000 1.010 238 V CB 1.494 33.327 31.823 0.018 0.000 0.988 238 V HN 0.516 nan 8.190 nan 0.000 0.478 242 G N 1.881 110.743 108.800 0.103 0.000 2.225 242 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.254 242 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.254 242 G C -0.100 174.905 174.900 0.174 0.000 0.988 242 G CA 0.085 45.279 45.100 0.157 0.000 0.625 242 G HN 0.626 nan 8.290 nan 0.000 0.527 243 D N 0.453 120.881 120.400 0.047 0.000 2.455 243 D HA 0.313 4.952 4.640 -0.003 0.000 0.241 243 D C 0.971 177.077 176.300 -0.323 0.000 1.138 243 D CA -0.057 53.891 54.000 -0.086 0.000 0.877 243 D CB 1.069 41.804 40.800 -0.109 0.000 1.187 243 D HN 0.477 nan 8.370 nan 0.000 0.451 244 I N 2.422 122.649 120.570 -0.571 0.000 2.575 244 I HA 0.203 4.371 4.170 -0.003 0.000 0.285 244 I C -0.834 174.782 176.117 -0.834 0.000 1.085 244 I CA -0.294 60.242 61.300 -1.272 0.000 1.403 244 I CB 0.331 37.674 38.000 -1.094 0.000 1.409 244 I HN 0.172 nan 8.210 nan 0.000 0.557 245 L N 6.109 126.813 121.223 -0.864 0.000 2.409 245 L HA 0.454 4.793 4.340 -0.003 0.000 0.262 245 L C -0.592 175.963 176.870 -0.525 0.000 0.992 245 L CA -0.626 53.836 54.840 -0.630 0.000 0.817 245 L CB 1.854 43.657 42.059 -0.428 0.000 1.350 245 L HN 0.457 nan 8.230 nan 0.000 0.411 246 S N 2.221 117.633 115.700 -0.481 0.000 2.498 246 S HA 0.603 5.071 4.470 -0.003 0.000 0.317 246 S C -0.967 173.563 174.600 -0.117 0.000 1.090 246 S CA -0.548 57.496 58.200 -0.259 0.000 1.089 246 S CB 1.081 64.161 63.200 -0.200 0.000 0.997 246 S HN 0.550 nan 8.310 nan 0.000 0.470 247 L N 6.027 127.250 121.223 -0.000 0.000 2.272 247 L HA 0.644 4.982 4.340 -0.003 0.000 0.289 247 L C -1.013 175.843 176.870 -0.024 0.000 1.032 247 L CA -0.338 54.546 54.840 0.074 0.000 0.810 247 L CB 0.599 42.664 42.059 0.010 0.000 1.205 247 L HN 0.610 nan 8.230 nan 0.000 0.422 248 N N 4.892 123.576 118.700 -0.026 0.000 2.519 248 N HA 0.314 5.053 4.740 -0.003 0.000 0.286 248 N C -1.607 173.502 175.510 -0.667 0.000 1.079 248 N CA -0.436 52.470 53.050 -0.240 0.000 0.878 248 N CB 1.834 40.468 38.487 0.245 0.000 1.375 248 N HN 0.508 nan 8.380 nan 0.000 0.514 249 C N 2.251 120.939 119.300 -1.019 0.000 2.303 249 C HA 0.583 5.041 4.460 -0.003 0.000 0.326 249 C C -0.402 173.682 174.990 -1.509 0.000 1.285 249 C CA -0.494 57.922 59.018 -1.003 0.000 1.675 249 C CB -1.042 26.351 27.740 -0.578 0.000 2.289 249 C HN 0.611 nan 8.230 nan 0.000 0.512 250 F N 4.445 123.923 119.950 -0.787 0.000 2.686 250 F HA 0.329 4.855 4.527 -0.003 0.000 0.365 250 F C -2.186 173.258 175.800 -0.593 0.000 1.196 250 F CA -2.166 55.257 58.000 -0.963 0.000 1.198 250 F CB 0.678 38.499 39.000 -1.965 0.000 1.454 250 F HN 0.351 nan 8.300 nan 0.000 0.539 251 P HA 0.249 nan 4.420 nan 0.000 0.285 251 P C -0.543 176.757 177.300 0.001 0.000 1.259 251 P CA -0.279 62.766 63.100 -0.092 0.000 0.794 251 P CB 1.574 33.230 31.700 -0.073 0.000 0.940 252 M N 4.572 124.216 119.600 0.073 0.000 2.066 252 M HA 0.423 4.901 4.480 -0.003 0.000 0.340 252 M C -0.091 176.260 176.300 0.084 0.000 1.053 252 M CA -0.463 54.917 55.300 0.132 0.000 0.983 252 M CB 0.508 33.216 32.600 0.179 0.000 1.520 252 M HN 0.267 nan 8.290 nan 0.000 0.428 253 I N 3.495 124.144 120.570 0.132 0.000 2.389 253 I HA 0.303 4.471 4.170 -0.003 0.000 0.288 253 I C -0.186 176.047 176.117 0.193 0.000 0.999 253 I CA -0.708 60.632 61.300 0.066 0.000 1.129 253 I CB 0.958 39.041 38.000 0.138 0.000 1.288 253 I HN 0.590 nan 8.210 nan 0.000 0.444 254 F N 5.348 125.274 119.950 -0.040 0.000 3.079 254 F HA -0.285 4.240 4.527 -0.003 0.000 0.274 254 F C 1.564 177.505 175.800 0.235 0.000 0.940 254 F CA 1.282 59.307 58.000 0.041 0.000 0.932 254 F CB -1.474 37.486 39.000 -0.067 0.000 0.891 254 F HN 0.907 nan 8.300 nan 0.000 0.722 255 G N -2.605 106.363 108.800 0.280 0.000 2.199 255 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.254 255 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.254 255 G C 0.028 175.089 174.900 0.268 0.000 0.982 255 G CA 0.022 45.270 45.100 0.246 0.000 0.632 255 G HN 0.465 nan 8.290 nan 0.000 0.529 256 Y N -0.212 120.232 120.300 0.240 0.000 2.310 256 Y HA 0.621 5.170 4.550 -0.003 0.000 0.326 256 Y C 0.345 176.403 175.900 0.263 0.000 1.151 256 Y CA -1.217 57.040 58.100 0.262 0.000 1.195 256 Y CB 0.932 39.559 38.460 0.279 0.000 1.210 256 Y HN 0.247 nan 8.280 nan 0.000 0.483 257 Y N 2.730 123.161 120.300 0.219 0.000 2.361 257 Y HA 0.636 5.185 4.550 -0.003 0.000 0.332 257 Y C -0.366 175.737 175.900 0.339 0.000 1.101 257 Y CA -0.620 57.579 58.100 0.165 0.000 1.137 257 Y CB 1.137 39.583 38.460 -0.023 0.000 1.207 257 Y HN 0.684 nan 8.280 nan 0.000 0.463 258 T N 2.254 116.658 114.554 -0.250 0.000 2.883 258 T HA 0.921 5.270 4.350 -0.003 0.000 0.301 258 T C -1.156 173.268 174.700 -0.460 0.000 1.158 258 T CA -0.742 61.337 62.100 -0.035 0.000 1.007 258 T CB 1.540 70.424 68.868 0.026 0.000 1.186 258 T HN 1.007 nan 8.240 nan 0.000 0.499 259 A N 1.111 123.821 122.820 -0.184 0.000 2.574 259 A HA 0.809 5.127 4.320 -0.003 0.000 0.297 259 A C -1.960 175.401 177.584 -0.372 0.000 1.062 259 A CA -0.855 50.892 52.037 -0.484 0.000 0.686 259 A CB 1.844 20.563 19.000 -0.468 0.000 1.285 259 A HN 1.160 nan 8.150 nan 0.000 0.403 260 L N 0.882 121.792 121.223 -0.521 0.000 2.404 260 L HA 0.715 5.054 4.340 -0.003 0.000 0.272 260 L C -0.839 175.835 176.870 -0.326 0.000 0.980 260 L CA 0.083 54.758 54.840 -0.276 0.000 0.836 260 L CB 1.462 43.372 42.059 -0.248 0.000 1.238 260 L HN 0.740 nan 8.230 nan 0.000 0.408 261 E N 4.326 124.468 120.200 -0.096 0.000 2.224 261 E HA 0.685 5.033 4.350 -0.003 0.000 0.265 261 E C -1.185 175.469 176.600 0.091 0.000 0.878 261 E CA -0.814 55.583 56.400 -0.006 0.000 0.759 261 E CB 2.346 32.122 29.700 0.127 0.000 1.164 261 E HN 0.423 nan 8.360 nan 0.000 0.414 262 R N 1.012 121.550 120.500 0.063 0.000 2.651 262 R HA 0.368 4.706 4.340 -0.003 0.000 0.278 262 R C -1.174 175.185 176.300 0.098 0.000 1.010 262 R CA -0.400 55.788 56.100 0.147 0.000 0.896 262 R CB 1.991 32.412 30.300 0.201 0.000 1.211 262 R HN 0.387 nan 8.270 nan 0.000 0.456 263 T N 4.284 118.923 114.554 0.142 0.000 2.897 263 T HA 0.536 4.884 4.350 -0.003 0.000 0.294 263 T C -0.484 174.163 174.700 -0.088 0.000 1.004 263 T CA -0.147 61.883 62.100 -0.116 0.000 1.106 263 T CB 0.313 69.009 68.868 -0.287 0.000 0.949 263 T HN 0.247 nan 8.240 nan 0.000 0.520 264 L N 2.197 123.226 121.223 -0.324 0.000 2.415 264 L HA 0.684 5.022 4.340 -0.003 0.000 0.256 264 L C -1.307 175.322 176.870 -0.402 0.000 1.010 264 L CA -1.062 53.696 54.840 -0.136 0.000 0.826 264 L CB 1.976 44.059 42.059 0.041 0.000 1.405 264 L HN 0.528 nan 8.230 nan 0.000 0.410 265 F N 1.211 121.088 119.950 -0.121 0.000 2.576 265 F HA 0.546 5.071 4.527 -0.003 0.000 0.313 265 F C -0.459 175.351 175.800 0.017 0.000 1.078 265 F CA -0.643 57.299 58.000 -0.096 0.000 0.921 265 F CB 2.214 41.171 39.000 -0.071 0.000 1.232 265 F HN 0.151 nan 8.300 nan 0.000 0.459 272 A N 0.936 123.752 122.820 -0.006 0.000 1.883 272 A HA -0.181 4.138 4.320 -0.003 0.000 0.217 272 A C 2.530 180.126 177.584 0.022 0.000 1.186 272 A CA 2.103 54.142 52.037 0.003 0.000 0.624 272 A CB -0.590 18.421 19.000 0.017 0.000 0.822 272 A HN 0.180 nan 8.150 nan 0.000 0.444 273 S N -0.643 115.098 115.700 0.067 0.000 2.368 273 S HA -0.095 4.373 4.470 -0.003 0.000 0.224 273 S C 1.825 176.532 174.600 0.179 0.000 1.029 273 S CA 1.233 59.552 58.200 0.199 0.000 0.988 273 S CB -0.413 62.926 63.200 0.232 0.000 0.838 273 S HN 0.478 nan 8.310 nan 0.000 0.462 280 N N 0.302 119.080 118.700 0.129 0.000 2.142 280 N HA -0.112 4.626 4.740 -0.003 0.000 0.186 280 N C 1.462 177.107 175.510 0.225 0.000 1.023 280 N CA 1.532 54.754 53.050 0.285 0.000 0.852 280 N CB -0.122 38.580 38.487 0.357 0.000 0.998 280 N HN -0.029 nan 8.380 nan 0.000 0.424 281 T N -0.371 114.288 114.554 0.174 0.000 2.881 281 T HA -0.016 4.332 4.350 -0.003 0.000 0.270 281 T C 1.702 176.485 174.700 0.138 0.000 1.068 281 T CA 1.117 63.296 62.100 0.132 0.000 1.131 281 T CB -0.390 68.529 68.868 0.085 0.000 0.871 281 T HN 0.408 nan 8.240 nan 0.000 0.479 282 A N 0.807 123.694 122.820 0.111 0.000 1.897 282 A HA -0.000 4.318 4.320 -0.003 0.000 0.215 282 A C 2.496 180.151 177.584 0.119 0.000 1.181 282 A CA 1.054 53.170 52.037 0.132 0.000 0.620 282 A CB -0.828 18.285 19.000 0.188 0.000 0.821 282 A HN 0.360 nan 8.150 nan 0.000 0.443 283 V N -0.331 119.649 119.914 0.111 0.000 2.594 283 V HA -0.257 3.861 4.120 -0.003 0.000 0.253 283 V C 2.400 178.515 176.094 0.035 0.000 1.069 283 V CA 2.422 64.711 62.300 -0.019 0.000 1.082 283 V CB -1.026 30.680 31.823 -0.196 0.000 0.680 283 V HN 0.803 nan 8.190 nan 0.000 0.469 284 H N 0.919 119.975 119.070 -0.023 0.000 2.276 284 H HA -0.073 4.481 4.556 -0.003 0.000 0.301 284 H C 2.494 177.759 175.328 -0.105 0.000 1.073 284 H CA 1.989 57.983 56.048 -0.091 0.000 1.311 284 H CB -0.070 29.567 29.762 -0.209 0.000 1.379 284 H HN 0.263 nan 8.280 nan 0.000 0.494 285 R N -0.369 120.083 120.500 -0.080 0.000 2.105 285 R HA -0.152 4.186 4.340 -0.003 0.000 0.239 285 R C 2.408 178.658 176.300 -0.084 0.000 1.135 285 R CA 1.536 57.603 56.100 -0.055 0.000 0.967 285 R CB -0.136 30.215 30.300 0.083 0.000 0.861 285 R HN 0.162 nan 8.270 nan 0.000 0.442 286 R N 0.590 121.048 120.500 -0.070 0.000 2.075 286 R HA -0.032 4.307 4.340 -0.003 0.000 0.232 286 R C 2.137 178.358 176.300 -0.132 0.000 1.126 286 R CA 1.801 57.849 56.100 -0.087 0.000 0.963 286 R CB -1.027 29.221 30.300 -0.087 0.000 0.858 286 R HN 0.279 nan 8.270 nan 0.000 0.435 287 G N 0.493 109.191 108.800 -0.169 0.000 2.422 287 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.218 287 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.218 287 G C 1.400 176.188 174.900 -0.186 0.000 1.146 287 G CA 0.871 45.855 45.100 -0.193 0.000 0.769 287 G HN 0.333 nan 8.290 nan 0.000 0.547 291 I N 1.922 122.454 120.570 -0.063 0.000 2.406 291 I HA 0.115 4.283 4.170 -0.003 0.000 0.293 291 I C 0.035 176.134 176.117 -0.030 0.000 1.101 291 I CA 0.746 62.020 61.300 -0.043 0.000 1.334 291 I CB -0.014 37.957 38.000 -0.049 0.000 1.421 291 I HN 0.179 nan 8.210 nan 0.000 0.513 292 K N 7.335 127.725 120.400 -0.018 0.000 2.575 292 K HA 0.413 4.731 4.320 -0.003 0.000 0.279 292 K C -2.729 173.871 176.600 0.001 0.000 0.969 292 K CA -1.500 54.781 56.287 -0.010 0.000 0.868 292 K CB 2.862 35.353 32.500 -0.014 0.000 1.457 292 K HN 0.201 nan 8.250 nan 0.000 0.426 293 P HA -0.018 nan 4.420 nan 0.000 0.267 293 P C 0.415 177.721 177.300 0.010 0.000 1.205 293 P CA 0.892 64.000 63.100 0.013 0.000 0.765 293 P CB 0.839 32.547 31.700 0.014 0.000 0.828 294 G N 2.115 110.924 108.800 0.015 0.000 2.313 294 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.215 294 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.215 294 G C 0.380 175.287 174.900 0.011 0.000 1.023 294 G CA 0.041 45.148 45.100 0.011 0.000 0.626 294 G HN 0.848 nan 8.290 nan 0.000 0.503 295 A N 0.985 123.811 122.820 0.009 0.000 2.483 295 A HA 0.626 4.945 4.320 -0.003 0.000 0.238 295 A C 0.698 178.293 177.584 0.019 0.000 1.070 295 A CA 0.472 52.513 52.037 0.006 0.000 0.770 295 A CB 0.166 19.164 19.000 -0.004 0.000 1.008 295 A HN 0.536 nan 8.150 nan 0.000 0.497 296 R N 1.464 121.975 120.500 0.019 0.000 2.312 296 R HA 0.252 4.590 4.340 -0.003 0.000 0.311 296 R C 0.677 177.000 176.300 0.039 0.000 1.004 296 R CA -0.611 55.510 56.100 0.034 0.000 0.902 296 R CB 0.951 31.269 30.300 0.030 0.000 1.073 296 R HN 0.879 nan 8.270 nan 0.000 0.457 297 C N 2.380 121.716 119.300 0.060 0.000 2.363 297 C HA -0.228 4.230 4.460 -0.003 0.000 0.274 297 C C 2.423 177.453 174.990 0.066 0.000 1.183 297 C CA 1.437 60.497 59.018 0.071 0.000 1.771 297 C CB -0.812 26.986 27.740 0.098 0.000 2.059 297 C HN 0.860 nan 8.230 nan 0.000 0.455 298 K N 0.899 121.339 120.400 0.067 0.000 2.103 298 K HA -0.184 4.135 4.320 -0.003 0.000 0.207 298 K C 1.261 177.885 176.600 0.040 0.000 1.048 298 K CA 2.149 58.475 56.287 0.065 0.000 0.930 298 K CB -0.480 32.055 32.500 0.059 0.000 0.716 298 K HN 0.408 nan 8.250 nan 0.000 0.444 299 D N 1.384 121.797 120.400 0.021 0.000 2.144 299 D HA -0.075 4.564 4.640 -0.003 0.000 0.200 299 D C 2.055 178.337 176.300 -0.030 0.000 0.978 299 D CA 1.025 55.024 54.000 -0.002 0.000 0.833 299 D CB -0.134 40.663 40.800 -0.005 0.000 0.961 299 D HN 0.297 nan 8.370 nan 0.000 0.470 300 I N 1.178 121.725 120.570 -0.039 0.000 2.226 300 I HA -0.247 3.922 4.170 -0.003 0.000 0.245 300 I C 2.489 178.499 176.117 -0.179 0.000 1.100 300 I CA 0.998 62.236 61.300 -0.103 0.000 1.374 300 I CB -0.157 37.789 38.000 -0.089 0.000 1.057 300 I HN -0.078 nan 8.210 nan 0.000 0.413 301 A N -0.131 122.642 122.820 -0.078 0.000 1.898 301 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 301 A C 2.476 180.085 177.584 0.043 0.000 1.181 301 A CA 2.012 54.050 52.037 0.003 0.000 0.620 301 A CB -0.693 18.473 19.000 0.276 0.000 0.819 301 A HN 0.353 nan 8.150 nan 0.000 0.442 302 S N -0.814 114.905 115.700 0.030 0.000 2.382 302 S HA -0.160 4.308 4.470 -0.003 0.000 0.228 302 S C 1.945 176.533 174.600 -0.020 0.000 1.027 302 S CA 1.388 59.603 58.200 0.026 0.000 0.991 302 S CB -0.213 62.996 63.200 0.016 0.000 0.823 302 S HN 0.721 nan 8.310 nan 0.000 0.469 303 E N 0.731 120.890 120.200 -0.068 0.000 2.072 303 E HA -0.057 4.291 4.350 -0.003 0.000 0.191 303 E C 1.868 178.385 176.600 -0.140 0.000 0.985 303 E CA 0.718 57.059 56.400 -0.099 0.000 0.801 303 E CB -0.052 29.583 29.700 -0.108 0.000 0.750 303 E HN 0.425 nan 8.360 nan 0.000 0.452 304 L N 0.526 121.623 121.223 -0.210 0.000 2.156 304 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 304 L C 2.128 178.972 176.870 -0.044 0.000 1.095 304 L CA 0.773 55.460 54.840 -0.254 0.000 0.770 304 L CB -0.416 41.288 42.059 -0.591 0.000 0.914 304 L HN 0.191 nan 8.230 nan 0.000 0.439 308 Y N -0.313 119.884 120.300 -0.172 0.000 2.293 308 Y HA -0.159 4.389 4.550 -0.003 0.000 0.291 308 Y C 2.492 178.373 175.900 -0.031 0.000 1.137 308 Y CA 1.322 59.435 58.100 0.020 0.000 1.202 308 Y CB -0.606 37.925 38.460 0.119 0.000 0.990 308 Y HN 0.192 nan 8.280 nan 0.000 0.537 312 D N 0.540 121.079 120.400 0.231 0.000 2.708 312 D HA -0.223 4.415 4.640 -0.003 0.000 0.236 312 D C 0.763 177.172 176.300 0.182 0.000 1.146 312 D CA 0.765 54.855 54.000 0.150 0.000 0.662 312 D CB -0.977 39.894 40.800 0.118 0.000 1.059 312 D HN 0.195 nan 8.370 nan 0.000 0.428 313 L N -0.587 120.796 121.223 0.266 0.000 2.672 313 L HA 0.159 4.498 4.340 -0.003 0.000 0.236 313 L C 2.159 179.069 176.870 0.066 0.000 1.092 313 L CA -0.373 54.647 54.840 0.300 0.000 0.887 313 L CB -0.111 42.234 42.059 0.478 0.000 1.168 313 L HN 0.218 nan 8.230 nan 0.000 0.502 314 L N 1.614 122.870 121.223 0.055 0.000 2.064 314 L HA -0.263 4.075 4.340 -0.003 0.000 0.216 314 L C 2.841 179.620 176.870 -0.153 0.000 1.077 314 L CA 2.056 56.867 54.840 -0.048 0.000 0.766 314 L CB -0.483 41.595 42.059 0.031 0.000 0.890 314 L HN 0.339 nan 8.230 nan 0.000 0.435 315 R N -2.159 118.202 120.500 -0.232 0.000 2.293 315 R HA -0.189 4.149 4.340 -0.003 0.000 0.219 315 R C 1.098 177.200 176.300 -0.331 0.000 1.091 315 R CA 1.534 57.446 56.100 -0.315 0.000 1.004 315 R CB -0.780 29.265 30.300 -0.424 0.000 0.865 315 R HN 0.422 nan 8.270 nan 0.000 0.469 316 Y N 1.032 121.279 120.300 -0.089 0.000 2.457 316 Y HA 0.321 4.870 4.550 -0.003 0.000 0.263 316 Y C 0.521 176.333 175.900 -0.147 0.000 1.164 316 Y CA -0.830 57.215 58.100 -0.090 0.000 1.274 316 Y CB 0.109 38.530 38.460 -0.065 0.000 1.097 316 Y HN -0.157 nan 8.280 nan 0.000 0.523 317 R N 0.403 120.833 120.500 -0.116 0.000 2.570 317 R HA 0.039 4.377 4.340 -0.003 0.000 0.277 317 R C 0.937 177.180 176.300 -0.095 0.000 1.039 317 R CA 0.965 56.935 56.100 -0.217 0.000 1.065 317 R CB 0.671 30.780 30.300 -0.318 0.000 0.964 317 R HN 0.258 nan 8.270 nan 0.000 0.428 318 T N 1.048 115.564 114.554 -0.064 0.000 3.021 318 T HA 0.094 4.443 4.350 -0.003 0.000 0.245 318 T C 0.348 175.161 174.700 0.188 0.000 1.028 318 T CA 0.343 62.496 62.100 0.087 0.000 1.139 318 T CB 0.037 69.031 68.868 0.211 0.000 0.884 318 T HN 0.624 nan 8.240 nan 0.000 0.457 319 F N -0.162 119.714 119.950 -0.123 0.000 3.090 319 F HA 0.746 5.271 4.527 -0.003 0.000 0.324 319 F C 0.054 175.761 175.800 -0.154 0.000 1.189 319 F CA -2.048 55.886 58.000 -0.110 0.000 0.907 319 F CB 0.402 39.358 39.000 -0.074 0.000 1.445 319 F HN 0.077 nan 8.300 nan 0.000 0.500 320 G N -0.045 108.794 108.800 0.065 0.000 2.491 320 G HA2 0.199 4.157 3.960 -0.003 0.000 0.238 320 G HA3 0.199 4.157 3.960 -0.003 0.000 0.238 320 G C -0.353 174.418 174.900 -0.215 0.000 1.277 320 G CA -0.165 44.904 45.100 -0.051 0.000 0.851 320 G HN 0.682 nan 8.290 nan 0.000 0.573 321 Y N 1.475 121.758 120.300 -0.028 0.000 2.207 321 Y HA 0.104 4.653 4.550 -0.003 0.000 0.287 321 Y C 1.964 177.894 175.900 0.050 0.000 1.156 321 Y CA 1.694 59.778 58.100 -0.027 0.000 1.182 321 Y CB -0.116 38.355 38.460 0.019 0.000 0.979 321 Y HN 0.728 nan 8.280 nan 0.000 0.521 322 G N -2.229 106.731 108.800 0.268 0.000 2.601 322 G HA2 0.518 4.476 3.960 -0.003 0.000 0.291 322 G HA3 0.518 4.476 3.960 -0.003 0.000 0.291 322 G C -1.890 173.167 174.900 0.261 0.000 1.456 322 G CA -0.626 44.611 45.100 0.228 0.000 0.804 322 G HN 0.291 nan 8.290 nan 0.000 0.499 323 H N -1.623 117.609 119.070 0.270 0.000 2.949 323 H HA 0.849 5.403 4.556 -0.003 0.000 0.310 323 H C -0.227 175.244 175.328 0.239 0.000 1.405 323 H CA -0.576 55.584 56.048 0.187 0.000 1.253 323 H CB 1.433 31.256 29.762 0.102 0.000 1.932 323 H HN 0.593 nan 8.280 nan 0.000 0.602 324 S N -0.135 115.771 115.700 0.345 0.000 2.585 324 S HA 0.432 4.900 4.470 -0.003 0.000 0.277 324 S C -0.861 173.942 174.600 0.338 0.000 1.241 324 S CA -0.582 57.801 58.200 0.304 0.000 1.041 324 S CB -0.163 63.118 63.200 0.135 0.000 0.987 324 S HN 0.346 nan 8.310 nan 0.000 0.512 325 F N 1.908 121.973 119.950 0.192 0.000 2.362 325 F HA 0.846 5.372 4.527 -0.003 0.000 0.340 325 F C 1.465 177.354 175.800 0.147 0.000 1.088 325 F CA 0.560 58.707 58.000 0.244 0.000 1.096 325 F CB 0.703 39.857 39.000 0.256 0.000 1.486 325 F HN 0.904 nan 8.300 nan 0.000 0.500 326 G N -0.756 108.238 108.800 0.323 0.000 2.317 326 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.196 326 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.196 326 G C -1.641 173.097 174.900 -0.269 0.000 1.255 326 G CA -0.586 44.585 45.100 0.119 0.000 1.243 326 G HN 0.588 nan 8.290 nan 0.000 0.535 327 V N 2.446 122.086 119.914 -0.457 0.000 2.313 327 V HA 0.555 4.673 4.120 -0.003 0.000 0.252 327 V C 0.666 176.656 176.094 -0.173 0.000 1.112 327 V CA 1.068 63.109 62.300 -0.430 0.000 0.984 327 V CB -0.843 30.765 31.823 -0.359 0.000 1.157 327 V HN 1.174 nan 8.190 nan 0.000 0.493 331 Y N -0.844 118.811 120.300 -1.075 0.000 2.507 331 Y HA 0.303 4.851 4.550 -0.003 0.000 0.254 331 Y C -0.801 174.872 175.900 -0.379 0.000 1.171 331 Y CA -1.400 56.315 58.100 -0.642 0.000 1.238 331 Y CB -0.666 37.377 38.460 -0.694 0.000 1.148 331 Y HN 0.293 nan 8.280 nan 0.000 0.525 332 Y N -2.715 117.166 120.300 -0.699 0.000 2.713 332 Y HA 0.709 5.258 4.550 -0.003 0.000 0.335 332 Y C 0.393 176.048 175.900 -0.409 0.000 1.222 332 Y CA -1.769 56.058 58.100 -0.454 0.000 1.061 332 Y CB 0.684 38.771 38.460 -0.622 0.000 1.314 332 Y HN 0.382 nan 8.280 nan 0.000 0.453 333 G N 1.555 110.348 108.800 -0.011 0.000 2.645 333 G HA2 0.061 4.019 3.960 -0.003 0.000 0.246 333 G HA3 0.061 4.019 3.960 -0.003 0.000 0.246 333 G C -0.467 174.111 174.900 -0.537 0.000 1.322 333 G CA 0.775 45.552 45.100 -0.539 0.000 0.898 333 G HN 1.897 nan 8.290 nan 0.000 0.573 334 R N -1.403 118.794 120.500 -0.505 0.000 1.067 334 R HA -0.046 4.293 4.340 -0.003 0.000 0.430 334 R C -0.949 175.135 176.300 -0.360 0.000 1.313 334 R CA 0.778 56.631 56.100 -0.412 0.000 0.711 334 R CB -1.146 28.912 30.300 -0.404 0.000 2.623 334 R HN 0.844 nan 8.270 nan 0.000 0.523 335 E N 4.087 124.111 120.200 -0.292 0.000 1.865 335 E HA 0.242 4.590 4.350 -0.003 0.000 0.269 335 E C 1.106 177.549 176.600 -0.263 0.000 1.177 335 E CA 0.574 56.794 56.400 -0.301 0.000 0.932 335 E CB 1.052 30.594 29.700 -0.263 0.000 1.066 335 E HN 0.598 nan 8.360 nan 0.000 0.405 336 A N 3.266 125.919 122.820 -0.278 0.000 2.084 336 A HA -0.177 4.141 4.320 -0.003 0.000 0.221 336 A C 2.140 179.595 177.584 -0.215 0.000 1.161 336 A CA 1.691 53.604 52.037 -0.206 0.000 0.653 336 A CB -0.526 18.366 19.000 -0.180 0.000 0.802 336 A HN 0.683 nan 8.150 nan 0.000 0.457 337 G N -1.280 107.265 108.800 -0.425 0.000 2.509 337 G HA2 0.159 4.118 3.960 -0.003 0.000 0.218 337 G HA3 0.159 4.118 3.960 -0.003 0.000 0.218 337 G C 0.429 175.277 174.900 -0.087 0.000 1.124 337 G CA 1.088 45.905 45.100 -0.472 0.000 0.776 337 G HN 0.398 nan 8.290 nan 0.000 0.547 338 V N 1.629 121.505 119.914 -0.063 0.000 2.276 338 V HA 0.354 4.472 4.120 -0.003 0.000 0.268 338 V C -1.061 175.086 176.094 0.087 0.000 1.032 338 V CA -0.712 61.624 62.300 0.059 0.000 0.810 338 V CB 1.076 32.946 31.823 0.078 0.000 1.060 338 V HN 0.087 nan 8.190 nan 0.000 0.446 339 E N 3.012 123.271 120.200 0.099 0.000 2.248 339 E HA 0.441 4.789 4.350 -0.003 0.000 0.267 339 E C -0.865 175.821 176.600 0.143 0.000 0.877 339 E CA -0.970 55.508 56.400 0.130 0.000 0.759 339 E CB 2.962 32.722 29.700 0.101 0.000 1.182 339 E HN 0.243 nan 8.360 nan 0.000 0.418 340 L N 3.544 124.872 121.223 0.176 0.000 2.437 340 L HA 0.160 4.499 4.340 -0.003 0.000 0.243 340 L C 0.318 177.317 176.870 0.215 0.000 1.346 340 L CA 0.562 55.515 54.840 0.189 0.000 1.233 340 L CB -0.783 41.411 42.059 0.225 0.000 1.436 340 L HN 0.148 nan 8.230 nan 0.000 0.416 341 R N -0.273 120.323 120.500 0.159 0.000 2.832 341 R HA 0.316 4.654 4.340 -0.003 0.000 0.271 341 R C 0.776 177.148 176.300 0.119 0.000 0.996 341 R CA -0.921 55.261 56.100 0.136 0.000 0.977 341 R CB 1.240 31.601 30.300 0.102 0.000 1.168 341 R HN 0.025 nan 8.270 nan 0.000 0.482 342 E N 1.063 121.327 120.200 0.107 0.000 2.187 342 E HA -0.213 4.135 4.350 -0.003 0.000 0.199 342 E C 0.515 177.156 176.600 0.069 0.000 1.004 342 E CA 1.651 58.103 56.400 0.087 0.000 0.813 342 E CB -0.060 29.683 29.700 0.072 0.000 0.736 342 E HN 0.558 nan 8.360 nan 0.000 0.468 343 D N -0.498 119.942 120.400 0.066 0.000 2.670 343 D HA 0.034 4.673 4.640 -0.003 0.000 0.255 343 D C -0.392 175.949 176.300 0.068 0.000 1.286 343 D CA -0.213 53.822 54.000 0.059 0.000 0.830 343 D CB 0.057 40.888 40.800 0.050 0.000 1.065 343 D HN -0.030 nan 8.370 nan 0.000 0.486 347 V N 6.015 125.974 119.914 0.074 0.000 2.461 347 V HA 0.205 4.323 4.120 -0.003 0.000 0.275 347 V C 0.656 176.791 176.094 0.068 0.000 1.047 347 V CA -0.685 61.648 62.300 0.055 0.000 0.955 347 V CB 0.603 32.444 31.823 0.030 0.000 0.988 347 V HN 0.705 nan 8.190 nan 0.000 0.471 348 L N 6.315 127.575 121.223 0.061 0.000 2.462 348 L HA 0.267 4.605 4.340 -0.003 0.000 0.272 348 L C 0.663 177.565 176.870 0.053 0.000 1.166 348 L CA 0.318 55.197 54.840 0.064 0.000 0.880 348 L CB -0.038 42.050 42.059 0.049 0.000 1.142 348 L HN 0.699 nan 8.230 nan 0.000 0.473 349 E N 4.081 124.318 120.200 0.062 0.000 2.281 349 E HA 0.505 4.853 4.350 -0.003 0.000 0.262 349 E C -2.608 174.022 176.600 0.050 0.000 0.933 349 E CA -2.534 53.896 56.400 0.051 0.000 0.809 349 E CB 0.853 30.586 29.700 0.055 0.000 1.242 349 E HN 0.253 nan 8.360 nan 0.000 0.418 350 P HA 0.058 nan 4.420 nan 0.000 0.268 350 P C 0.565 177.894 177.300 0.049 0.000 1.204 350 P CA 1.101 64.224 63.100 0.039 0.000 0.768 350 P CB 0.388 32.107 31.700 0.032 0.000 0.842 351 G N 1.580 110.410 108.800 0.051 0.000 2.213 351 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.226 351 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.226 351 G C 0.169 175.115 174.900 0.077 0.000 0.992 351 G CA -0.414 44.724 45.100 0.062 0.000 0.632 351 G HN 0.424 nan 8.290 nan 0.000 0.511 352 M N 0.689 120.334 119.600 0.075 0.000 2.255 352 M HA 0.560 5.038 4.480 -0.003 0.000 0.336 352 M C -0.018 176.333 176.300 0.085 0.000 1.135 352 M CA -0.240 55.115 55.300 0.092 0.000 1.145 352 M CB 1.809 34.464 32.600 0.092 0.000 1.473 352 M HN -0.060 nan 8.290 nan 0.000 0.462 353 V N 3.390 123.376 119.914 0.120 0.000 2.357 353 V HA 0.406 4.525 4.120 -0.003 0.000 0.281 353 V C -0.239 175.943 176.094 0.147 0.000 1.015 353 V CA -0.715 61.638 62.300 0.088 0.000 0.827 353 V CB 1.170 33.069 31.823 0.126 0.000 1.018 353 V HN 0.730 nan 8.190 nan 0.000 0.432 354 V N 2.208 122.151 119.914 0.049 0.000 3.096 354 V HA 0.974 5.092 4.120 -0.003 0.000 0.319 354 V C 0.157 176.217 176.094 -0.056 0.000 1.103 354 V CA -0.608 61.754 62.300 0.102 0.000 1.016 354 V CB 2.060 33.930 31.823 0.078 0.000 1.090 354 V HN 0.786 nan 8.190 nan 0.000 0.449 355 S N 1.493 117.208 115.700 0.024 0.000 2.704 355 S HA 0.892 5.360 4.470 -0.003 0.000 0.305 355 S C -0.571 173.983 174.600 -0.077 0.000 1.107 355 S CA -0.736 57.394 58.200 -0.117 0.000 0.993 355 S CB 1.724 64.902 63.200 -0.037 0.000 1.110 355 S HN 1.227 nan 8.310 nan 0.000 0.534 356 M N 2.116 121.642 119.600 -0.123 0.000 2.090 356 M HA 0.384 4.862 4.480 -0.003 0.000 0.277 356 M C -1.603 174.751 176.300 0.090 0.000 0.935 356 M CA -0.666 54.636 55.300 0.003 0.000 0.966 356 M CB 0.866 33.422 32.600 -0.074 0.000 1.635 356 M HN 0.896 nan 8.290 nan 0.000 0.446 357 E N 5.452 125.753 120.200 0.168 0.000 3.284 357 E HA 0.427 4.775 4.350 -0.003 0.000 0.277 357 E C -3.056 173.629 176.600 0.142 0.000 1.218 357 E CA -1.642 54.889 56.400 0.219 0.000 0.925 357 E CB 0.589 30.505 29.700 0.361 0.000 1.409 357 E HN 0.390 nan 8.360 nan 0.000 0.388 358 P HA 0.089 nan 4.420 nan 0.000 0.271 358 P C -0.563 176.792 177.300 0.091 0.000 1.216 358 P CA -0.240 62.980 63.100 0.199 0.000 0.776 358 P CB 1.194 33.183 31.700 0.480 0.000 0.881 359 M N 3.312 122.863 119.600 -0.082 0.000 2.484 359 M HA 0.468 4.946 4.480 -0.003 0.000 0.289 359 M C -1.621 174.660 176.300 -0.031 0.000 1.206 359 M CA -0.923 54.385 55.300 0.012 0.000 0.892 359 M CB 2.524 35.165 32.600 0.068 0.000 1.712 359 M HN 0.198 nan 8.290 nan 0.000 0.462 360 V N 1.883 121.844 119.914 0.079 0.000 2.876 360 V HA 0.761 4.879 4.120 -0.003 0.000 0.312 360 V C -1.120 175.047 176.094 0.121 0.000 1.085 360 V CA -0.753 61.570 62.300 0.038 0.000 0.945 360 V CB 2.146 33.978 31.823 0.016 0.000 1.017 360 V HN 0.991 nan 8.190 nan 0.000 0.428 364 E N 0.658 120.848 120.200 -0.017 0.000 2.413 364 E HA 0.172 4.521 4.350 -0.003 0.000 0.263 364 E C 1.544 178.140 176.600 -0.006 0.000 1.015 364 E CA 1.420 57.810 56.400 -0.017 0.000 0.916 364 E CB 0.097 29.786 29.700 -0.019 0.000 0.947 364 E HN 0.763 nan 8.360 nan 0.000 0.440 365 G N 3.286 112.083 108.800 -0.004 0.000 2.336 365 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.233 365 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.233 365 G C 0.541 175.445 174.900 0.006 0.000 1.053 365 G CA 0.547 45.648 45.100 0.003 0.000 0.625 365 G HN 0.498 nan 8.290 nan 0.000 0.511 366 E N 2.950 123.151 120.200 0.002 0.000 2.392 366 E HA 0.507 4.856 4.350 -0.003 0.000 0.259 366 E C -1.821 174.780 176.600 0.001 0.000 1.108 366 E CA -1.368 55.032 56.400 -0.000 0.000 0.916 366 E CB 0.625 30.311 29.700 -0.023 0.000 0.989 366 E HN 0.308 nan 8.360 nan 0.000 0.432 367 P HA 0.186 nan 4.420 nan 0.000 0.281 367 P C 0.106 177.416 177.300 0.017 0.000 1.252 367 P CA 0.302 63.411 63.100 0.015 0.000 0.778 367 P CB 1.079 32.788 31.700 0.013 0.000 0.895 368 G N 2.127 110.965 108.800 0.064 0.000 2.157 368 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.248 368 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.248 368 G C 0.456 175.465 174.900 0.182 0.000 0.979 368 G CA -0.002 45.186 45.100 0.147 0.000 0.650 368 G HN 0.872 nan 8.290 nan 0.000 0.529 369 A N -0.214 122.649 122.820 0.071 0.000 2.603 369 A HA 0.613 4.931 4.320 -0.003 0.000 0.235 369 A C 1.488 179.089 177.584 0.029 0.000 1.035 369 A CA 2.106 54.160 52.037 0.029 0.000 0.755 369 A CB 0.085 19.082 19.000 -0.005 0.000 0.954 369 A HN 2.570 nan 8.150 nan 0.000 0.511 370 G N 0.227 109.027 108.800 -0.001 0.000 2.369 370 G HA2 0.541 4.500 3.960 -0.003 0.000 0.307 370 G HA3 0.541 4.500 3.960 -0.003 0.000 0.307 370 G C -0.291 174.557 174.900 -0.085 0.000 1.327 370 G CA -0.087 44.936 45.100 -0.128 0.000 0.963 370 G HN 1.838 nan 8.290 nan 0.000 0.590 371 G N -0.768 107.894 108.800 -0.229 0.000 2.422 371 G HA2 0.653 4.612 3.960 -0.003 0.000 0.317 371 G HA3 0.653 4.612 3.960 -0.003 0.000 0.317 371 G C -1.187 173.578 174.900 -0.224 0.000 1.210 371 G CA -0.435 44.605 45.100 -0.099 0.000 0.930 371 G HN 0.585 nan 8.290 nan 0.000 0.468 372 Y N 1.286 121.564 120.300 -0.038 0.000 2.341 372 Y HA 0.725 5.273 4.550 -0.003 0.000 0.337 372 Y C 0.652 176.588 175.900 0.060 0.000 1.014 372 Y CA -0.915 57.178 58.100 -0.012 0.000 1.111 372 Y CB 2.082 40.582 38.460 0.067 0.000 1.194 372 Y HN 0.614 nan 8.280 nan 0.000 0.462 373 R N 1.758 122.365 120.500 0.179 0.000 2.634 373 R HA 0.406 4.744 4.340 -0.003 0.000 0.263 373 R C -1.878 174.504 176.300 0.136 0.000 1.060 373 R CA -0.597 55.611 56.100 0.180 0.000 0.898 373 R CB 1.619 32.042 30.300 0.206 0.000 1.253 373 R HN 0.619 nan 8.270 nan 0.000 0.461 374 E N 2.358 122.584 120.200 0.043 0.000 2.312 374 E HA 0.327 4.675 4.350 -0.003 0.000 0.267 374 E C -1.414 175.182 176.600 -0.007 0.000 0.894 374 E CA -0.695 55.626 56.400 -0.132 0.000 0.773 374 E CB 2.007 31.269 29.700 -0.730 0.000 1.241 374 E HN 0.532 nan 8.360 nan 0.000 0.432 375 H N 1.609 120.681 119.070 0.004 0.000 3.018 375 H HA 0.391 4.945 4.556 -0.003 0.000 0.334 375 H C -1.571 173.872 175.328 0.191 0.000 0.983 375 H CA -0.413 55.738 56.048 0.171 0.000 1.363 375 H CB 0.931 30.827 29.762 0.224 0.000 1.668 375 H HN 0.313 nan 8.280 nan 0.000 0.513 376 D N 4.634 125.089 120.400 0.093 0.000 2.457 376 D HA 0.403 5.041 4.640 -0.003 0.000 0.240 376 D C 0.232 176.448 176.300 -0.141 0.000 1.041 376 D CA -0.378 53.680 54.000 0.096 0.000 0.861 376 D CB 2.425 43.310 40.800 0.141 0.000 1.394 376 D HN 0.439 nan 8.370 nan 0.000 0.473 377 I N 1.546 122.045 120.570 -0.119 0.000 2.412 377 I HA 0.390 4.558 4.170 -0.003 0.000 0.296 377 I C -0.801 175.187 176.117 -0.215 0.000 0.987 377 I CA -0.796 60.306 61.300 -0.330 0.000 1.180 377 I CB 1.071 38.791 38.000 -0.465 0.000 1.340 377 I HN 0.011 nan 8.210 nan 0.000 0.455 378 L N 6.555 127.646 121.223 -0.221 0.000 2.385 378 L HA 0.468 4.806 4.340 -0.003 0.000 0.273 378 L C -0.492 176.322 176.870 -0.094 0.000 0.990 378 L CA -0.568 54.200 54.840 -0.120 0.000 0.821 378 L CB 1.952 43.959 42.059 -0.086 0.000 1.279 378 L HN 0.206 nan 8.230 nan 0.000 0.412 379 V N 4.344 124.225 119.914 -0.055 0.000 2.348 379 V HA 0.373 4.491 4.120 -0.003 0.000 0.270 379 V C 0.402 176.493 176.094 -0.005 0.000 1.037 379 V CA -0.422 61.866 62.300 -0.020 0.000 0.872 379 V CB 0.884 32.702 31.823 -0.007 0.000 1.002 379 V HN 0.507 nan 8.190 nan 0.000 0.464 380 I N 5.604 126.179 120.570 0.008 0.000 2.496 380 I HA 0.280 4.448 4.170 -0.003 0.000 0.285 380 I C 0.606 176.734 176.117 0.019 0.000 1.080 380 I CA 0.015 61.322 61.300 0.013 0.000 1.404 380 I CB 0.533 38.547 38.000 0.023 0.000 1.403 380 I HN 0.611 nan 8.210 nan 0.000 0.539 381 K N 3.971 124.379 120.400 0.013 0.000 2.401 381 K HA 0.339 4.658 4.320 -0.003 0.000 0.255 381 K C 0.557 177.166 176.600 0.015 0.000 1.062 381 K CA -0.729 55.567 56.287 0.015 0.000 0.999 381 K CB 0.635 33.141 32.500 0.010 0.000 1.415 381 K HN 0.302 nan 8.250 nan 0.000 0.576 382 E N 0.833 121.042 120.200 0.014 0.000 2.072 382 E HA -0.155 4.194 4.350 -0.003 0.000 0.190 382 E C 0.987 177.592 176.600 0.009 0.000 0.982 382 E CA 1.588 57.996 56.400 0.013 0.000 0.803 382 E CB -0.062 29.646 29.700 0.013 0.000 0.755 382 E HN 0.498 nan 8.360 nan 0.000 0.453 386 E N 2.311 122.502 120.200 -0.015 0.000 2.156 386 E HA 0.231 4.579 4.350 -0.003 0.000 0.279 386 E C -0.570 176.018 176.600 -0.021 0.000 0.965 386 E CA -0.762 55.630 56.400 -0.013 0.000 0.789 386 E CB 0.741 30.436 29.700 -0.008 0.000 1.098 386 E HN 0.594 nan 8.360 nan 0.000 0.397 387 N N 5.146 123.838 118.700 -0.012 0.000 2.408 387 N HA 0.073 4.812 4.740 -0.003 0.000 0.257 387 N C 0.557 176.069 175.510 0.003 0.000 1.064 387 N CA -0.054 52.993 53.050 -0.006 0.000 0.952 387 N CB 0.625 39.125 38.487 0.021 0.000 1.093 387 N HN 0.617 nan 8.380 nan 0.000 0.490 388 I N -0.158 120.406 120.570 -0.009 0.000 3.956 388 I HA 0.232 4.400 4.170 -0.003 0.000 0.333 388 I C -0.089 176.041 176.117 0.022 0.000 1.302 388 I CA -0.267 61.032 61.300 -0.001 0.000 1.122 388 I CB 0.071 38.061 38.000 -0.017 0.000 1.013 388 I HN 0.091 nan 8.210 nan 0.000 0.405 389 T N 1.853 116.438 114.554 0.052 0.000 2.749 389 T HA 0.400 4.748 4.350 -0.003 0.000 0.295 389 T C 1.131 175.902 174.700 0.118 0.000 0.936 389 T CA 0.036 62.197 62.100 0.103 0.000 1.060 389 T CB 1.683 70.650 68.868 0.164 0.000 0.904 389 T HN 0.458 nan 8.240 nan 0.000 0.500 390 G N 2.160 111.026 108.800 0.110 0.000 2.673 390 G HA2 0.105 4.063 3.960 -0.003 0.000 0.208 390 G HA3 0.105 4.063 3.960 -0.003 0.000 0.208 390 G C 0.295 175.239 174.900 0.074 0.000 1.128 390 G CA -0.383 44.760 45.100 0.071 0.000 0.805 390 G HN 0.633 nan 8.290 nan 0.000 0.526 391 F N 2.830 122.789 119.950 0.016 0.000 2.608 391 F HA 0.295 4.821 4.527 -0.002 0.000 0.380 391 F C -1.609 174.200 175.800 0.015 0.000 1.083 391 F CA -1.666 56.339 58.000 0.007 0.000 1.266 391 F CB 0.724 39.743 39.000 0.032 0.000 1.076 391 F HN -0.029 nan 8.300 nan 0.000 0.574 392 P HA 0.119 nan 4.420 nan 0.000 0.270 392 P C -1.348 175.992 177.300 0.066 0.000 1.223 392 P CA 0.137 62.997 63.100 -0.400 0.000 0.785 392 P CB 0.348 31.555 31.700 -0.823 0.000 0.923 393 F N -1.666 118.375 119.950 0.152 0.000 2.599 393 F HA 0.875 5.401 4.527 -0.002 0.000 0.311 393 F C 0.144 176.076 175.800 0.221 0.000 1.076 393 F CA -0.987 57.168 58.000 0.258 0.000 0.937 393 F CB 1.184 40.322 39.000 0.229 0.000 1.282 393 F HN 0.753 nan 8.300 nan 0.000 0.460 394 G N 2.033 111.123 108.800 0.484 0.000 2.555 394 G HA2 0.054 4.013 3.960 -0.003 0.000 0.686 394 G HA3 0.054 4.013 3.960 -0.003 0.000 0.686 394 G C -2.972 171.713 174.900 -0.359 0.000 1.275 394 G CA -0.609 44.472 45.100 -0.032 0.000 0.871 394 G HN 0.532 nan 8.290 nan 0.000 0.603 395 P HA 0.028 nan 4.420 nan 0.000 0.221 395 P C 1.560 178.684 177.300 -0.294 0.000 1.150 395 P CA 1.326 63.997 63.100 -0.715 0.000 0.800 395 P CB 0.173 31.442 31.700 -0.719 0.000 0.787 396 E N -1.063 118.915 120.200 -0.371 0.000 2.267 396 E HA -0.184 4.164 4.350 -0.003 0.000 0.197 396 E C 1.157 177.367 176.600 -0.649 0.000 0.998 396 E CA 1.240 57.323 56.400 -0.527 0.000 0.830 396 E CB -0.511 28.753 29.700 -0.726 0.000 0.751 396 E HN 0.583 nan 8.360 nan 0.000 0.491 397 H N -1.757 117.299 119.070 -0.023 0.000 3.583 397 H HA 0.217 4.771 4.556 -0.003 0.000 0.251 397 H C 0.570 175.979 175.328 0.135 0.000 1.060 397 H CA -0.213 55.844 56.048 0.015 0.000 1.159 397 H CB 0.491 30.216 29.762 -0.062 0.000 1.496 397 H HN 0.008 nan 8.280 nan 0.000 0.540 398 N N 1.317 120.245 118.700 0.381 0.000 2.320 398 N HA 0.188 4.926 4.740 -0.003 0.000 0.237 398 N C -0.023 175.790 175.510 0.506 0.000 1.129 398 N CA 0.112 53.458 53.050 0.492 0.000 0.854 398 N CB 0.972 39.845 38.487 0.644 0.000 1.083 398 N HN 0.309 nan 8.380 nan 0.000 0.504 399 I N 2.131 122.930 120.570 0.382 0.000 2.268 399 I HA 0.174 4.343 4.170 -0.003 0.000 0.290 399 I C -0.070 176.181 176.117 0.223 0.000 1.125 399 I CA -0.548 60.951 61.300 0.332 0.000 1.236 399 I CB 0.340 38.488 38.000 0.246 0.000 1.469 399 I HN -0.196 nan 8.210 nan 0.000 0.512 400 I N 5.977 126.678 120.570 0.218 0.000 2.664 400 I HA 0.012 4.180 4.170 -0.003 0.000 0.284 400 I C 0.542 176.731 176.117 0.120 0.000 1.154 400 I CA 0.425 61.820 61.300 0.158 0.000 1.402 400 I CB -0.446 37.643 38.000 0.148 0.000 1.395 400 I HN 0.465 nan 8.210 nan 0.000 0.545 401 K N 6.103 126.559 120.400 0.093 0.000 2.527 401 K HA 0.768 5.086 4.320 -0.003 0.000 0.240 401 K C -0.590 176.041 176.600 0.051 0.000 0.989 401 K CA -0.339 55.989 56.287 0.069 0.000 0.985 401 K CB 2.027 34.563 32.500 0.060 0.000 1.221 401 K HN 0.775 nan 8.250 nan 0.000 0.458 402 A N 0.000 122.846 122.820 0.043 0.000 2.254 402 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 402 A CA 0.000 52.054 52.037 0.028 0.000 0.836 402 A CB 0.000 19.016 19.000 0.027 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486