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 3aji_1_A DATA FIRST_RESID 3 DATA SEQUENCE GCVSNIMICN LAYSGKLDEL KERILADKSL ATRTDQDSRT ALHWACSAGH DATA SEQUENCE TEIVEFLLQL GVPVNDKDDA GWSPLHIAAS AGXDEIVKAL LVKGAHVNAV DATA SEQUENCE NQNGCTPLHY AASKNRHEIA VMLLEGGANP DAKDHYDATA MHRAAAKGNL DATA SEQUENCE KMVHILLFYK ASTNIQDTEG NTPLHLACDE ERVEEAKFLV TQGASIYIEN DATA SEQUENCE KEEKTPLQVA KGGLGLILKR LAEGEEASM 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.870 174.900 -0.050 0.000 0.946 3 G CA 0.000 45.136 45.100 0.061 0.000 0.502 4 C N 0.396 119.641 119.300 -0.091 0.000 4.424 4 C HA -0.137 4.323 4.460 0.000 0.000 0.304 4 C C 2.273 177.089 174.990 -0.290 0.000 1.344 4 C CA 0.680 59.592 59.018 -0.178 0.000 2.033 4 C CB -2.805 24.866 27.740 -0.114 0.000 1.264 4 C HN 1.665 nan 8.230 nan 0.000 0.750 5 V N -1.779 117.825 119.914 -0.518 0.000 3.305 5 V HA 0.214 4.334 4.120 0.000 0.000 0.269 5 V C 0.983 176.699 176.094 -0.629 0.000 1.157 5 V CA 1.860 63.739 62.300 -0.701 0.000 1.157 5 V CB 0.155 31.133 31.823 -1.407 0.000 0.772 5 V HN 0.921 nan 8.190 nan 0.000 0.498 6 S N 0.798 116.196 115.700 -0.503 0.000 2.627 6 S HA 0.402 4.872 4.470 0.000 0.000 0.283 6 S C 0.726 175.240 174.600 -0.144 0.000 1.127 6 S CA -0.185 57.844 58.200 -0.284 0.000 0.863 6 S CB 1.744 64.714 63.200 -0.384 0.000 1.121 6 S HN 0.530 nan 8.310 nan 0.000 0.479 7 N N 1.858 120.525 118.700 -0.055 0.000 2.494 7 N HA 0.011 4.751 4.740 0.000 0.000 0.182 7 N C 0.138 175.631 175.510 -0.029 0.000 1.076 7 N CA 0.411 53.439 53.050 -0.038 0.000 0.908 7 N CB -0.239 38.242 38.487 -0.010 0.000 0.967 7 N HN 0.479 nan 8.380 nan 0.000 0.449 8 I N 1.493 122.050 120.570 -0.022 0.000 2.321 8 I HA 0.159 4.329 4.170 0.000 0.000 0.291 8 I C 1.312 177.411 176.117 -0.029 0.000 0.998 8 I CA -0.539 60.760 61.300 -0.003 0.000 1.227 8 I CB 1.539 39.564 38.000 0.042 0.000 1.368 8 I HN -0.088 nan 8.210 nan 0.000 0.466 9 M N 5.825 125.411 119.600 -0.022 0.000 2.159 9 M HA -0.113 4.367 4.480 0.000 0.000 0.263 9 M C 1.846 178.135 176.300 -0.019 0.000 1.063 9 M CA 1.815 57.096 55.300 -0.032 0.000 1.110 9 M CB -0.130 32.456 32.600 -0.023 0.000 1.374 9 M HN 0.472 nan 8.290 nan 0.000 0.411 10 I N -1.045 119.531 120.570 0.010 0.000 2.264 10 I HA -0.351 3.820 4.170 0.000 0.000 0.248 10 I C 2.261 178.407 176.117 0.048 0.000 1.111 10 I CA 1.212 62.532 61.300 0.033 0.000 1.382 10 I CB -1.491 36.545 38.000 0.061 0.000 1.060 10 I HN 0.328 nan 8.210 nan 0.000 0.418 11 C N 1.023 120.350 119.300 0.045 0.000 2.425 11 C HA -0.116 4.344 4.460 0.000 0.000 0.277 11 C C 2.593 177.510 174.990 -0.121 0.000 1.280 11 C CA 0.580 59.622 59.018 0.040 0.000 1.744 11 C CB -1.346 26.402 27.740 0.013 0.000 1.989 11 C HN 0.555 nan 8.230 nan 0.000 0.491 12 N N 1.147 119.755 118.700 -0.153 0.000 2.142 12 N HA -0.018 4.722 4.740 0.000 0.000 0.186 12 N C 1.680 177.178 175.510 -0.019 0.000 1.023 12 N CA 1.040 54.007 53.050 -0.139 0.000 0.852 12 N CB -0.511 37.897 38.487 -0.132 0.000 0.998 12 N HN 0.498 nan 8.380 nan 0.000 0.424 13 L N 0.828 122.041 121.223 -0.018 0.000 2.042 13 L HA -0.157 4.183 4.340 0.000 0.000 0.210 13 L C 2.463 179.336 176.870 0.006 0.000 1.076 13 L CA 1.284 56.114 54.840 -0.017 0.000 0.749 13 L CB -0.617 41.428 42.059 -0.023 0.000 0.893 13 L HN 0.120 nan 8.230 nan 0.000 0.432 14 A N -0.606 122.258 122.820 0.074 0.000 1.883 14 A HA -0.298 4.022 4.320 0.000 0.000 0.217 14 A C 2.204 179.923 177.584 0.225 0.000 1.186 14 A CA 1.787 53.913 52.037 0.148 0.000 0.624 14 A CB -0.942 18.205 19.000 0.246 0.000 0.822 14 A HN 0.481 nan 8.150 nan 0.000 0.444 15 Y N 0.779 121.144 120.300 0.109 0.000 2.242 15 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 15 Y C 2.623 178.642 175.900 0.198 0.000 1.137 15 Y CA 1.600 59.800 58.100 0.167 0.000 1.181 15 Y CB -0.288 38.140 38.460 -0.053 0.000 0.989 15 Y HN 0.272 nan 8.280 nan 0.000 0.527 16 S N -0.525 115.206 115.700 0.052 0.000 2.474 16 S HA 0.044 4.514 4.470 0.000 0.000 0.235 16 S C 1.584 176.050 174.600 -0.223 0.000 0.997 16 S CA 1.006 59.180 58.200 -0.042 0.000 0.949 16 S CB -0.826 62.363 63.200 -0.019 0.000 0.766 16 S HN 0.865 nan 8.310 nan 0.000 0.517 17 G N 1.492 109.988 108.800 -0.506 0.000 2.148 17 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 17 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 17 G C 0.006 174.666 174.900 -0.401 0.000 0.981 17 G CA 0.032 44.580 45.100 -0.920 0.000 0.670 17 G HN 0.491 nan 8.290 nan 0.000 0.528 18 K N 0.489 120.748 120.400 -0.235 0.000 2.278 18 K HA 0.366 4.686 4.320 0.000 0.000 0.237 18 K C 1.692 178.198 176.600 -0.157 0.000 1.229 18 K CA -0.498 55.694 56.287 -0.159 0.000 1.155 18 K CB 0.404 32.839 32.500 -0.108 0.000 1.590 18 K HN 0.231 nan 8.250 nan 0.000 0.290 19 L N 1.590 122.704 121.223 -0.181 0.000 2.012 19 L HA -0.214 4.127 4.340 0.000 0.000 0.210 19 L C 1.332 178.060 176.870 -0.237 0.000 1.073 19 L CA 2.065 56.787 54.840 -0.197 0.000 0.748 19 L CB -0.152 41.804 42.059 -0.172 0.000 0.891 19 L HN 0.450 nan 8.230 nan 0.000 0.431 20 D N -0.651 119.639 120.400 -0.183 0.000 2.117 20 D HA -0.219 4.421 4.640 0.000 0.000 0.197 20 D C 2.076 178.281 176.300 -0.157 0.000 0.987 20 D CA 1.425 55.322 54.000 -0.172 0.000 0.829 20 D CB 0.004 40.734 40.800 -0.117 0.000 0.961 20 D HN 0.469 nan 8.370 nan 0.000 0.460 21 E N 0.903 121.027 120.200 -0.126 0.000 2.072 21 E HA -0.104 4.246 4.350 0.000 0.000 0.191 21 E C 2.182 178.720 176.600 -0.104 0.000 0.985 21 E CA 0.408 56.750 56.400 -0.096 0.000 0.801 21 E CB -0.447 29.209 29.700 -0.073 0.000 0.750 21 E HN 0.255 nan 8.360 nan 0.000 0.452 22 L N 0.404 121.552 121.223 -0.126 0.000 2.042 22 L HA -0.227 4.113 4.340 0.000 0.000 0.210 22 L C 2.132 178.897 176.870 -0.175 0.000 1.076 22 L CA 1.738 56.514 54.840 -0.107 0.000 0.749 22 L CB -0.186 41.822 42.059 -0.086 0.000 0.893 22 L HN 0.060 nan 8.230 nan 0.000 0.432 23 K N -0.378 119.785 120.400 -0.395 0.000 2.032 23 K HA -0.272 4.048 4.320 0.000 0.000 0.209 23 K C 2.067 178.575 176.600 -0.155 0.000 1.048 23 K CA 2.008 57.976 56.287 -0.532 0.000 0.927 23 K CB -0.178 31.923 32.500 -0.666 0.000 0.712 23 K HN 0.449 nan 8.250 nan 0.000 0.441 24 E N 0.845 120.974 120.200 -0.119 0.000 2.051 24 E HA -0.197 4.153 4.350 0.000 0.000 0.192 24 E C 2.015 178.611 176.600 -0.008 0.000 0.991 24 E CA 1.222 57.595 56.400 -0.046 0.000 0.799 24 E CB 0.170 29.841 29.700 -0.049 0.000 0.748 24 E HN 0.159 nan 8.360 nan 0.000 0.449 25 R N 0.076 120.571 120.500 -0.009 0.000 2.073 25 R HA -0.069 4.271 4.340 0.000 0.000 0.234 25 R C 2.468 178.799 176.300 0.051 0.000 1.134 25 R CA 1.566 57.677 56.100 0.018 0.000 0.952 25 R CB -0.271 30.036 30.300 0.012 0.000 0.850 25 R HN 0.272 nan 8.270 nan 0.000 0.433 26 I N 0.600 121.221 120.570 0.086 0.000 2.252 26 I HA -0.264 3.906 4.170 0.000 0.000 0.245 26 I C 1.964 178.162 176.117 0.135 0.000 1.102 26 I CA 1.230 62.614 61.300 0.140 0.000 1.385 26 I CB -0.174 37.984 38.000 0.264 0.000 1.064 26 I HN 0.151 nan 8.210 nan 0.000 0.414 27 L N 0.394 121.707 121.223 0.149 0.000 2.275 27 L HA -0.120 4.220 4.340 0.000 0.000 0.215 27 L C 2.656 179.567 176.870 0.069 0.000 1.119 27 L CA 0.804 55.717 54.840 0.122 0.000 0.790 27 L CB -0.561 41.575 42.059 0.128 0.000 0.919 27 L HN 0.225 nan 8.230 nan 0.000 0.443 28 A N -1.064 121.789 122.820 0.055 0.000 2.067 28 A HA -0.115 4.205 4.320 0.000 0.000 0.217 28 A C 0.564 178.170 177.584 0.037 0.000 1.156 28 A CA 1.155 53.214 52.037 0.037 0.000 0.683 28 A CB -0.032 18.984 19.000 0.026 0.000 0.808 28 A HN 0.384 nan 8.150 nan 0.000 0.455 29 D N -1.635 118.792 120.400 0.046 0.000 2.362 29 D HA 0.105 4.745 4.640 0.000 0.000 0.232 29 D C 0.337 176.665 176.300 0.048 0.000 1.329 29 D CA -0.409 53.615 54.000 0.039 0.000 0.944 29 D CB 0.154 40.974 40.800 0.033 0.000 1.471 29 D HN 0.052 nan 8.370 nan 0.000 0.533 30 K N 0.935 121.362 120.400 0.044 0.000 2.160 30 K HA -0.179 4.141 4.320 0.000 0.000 0.206 30 K C 1.698 178.320 176.600 0.038 0.000 1.047 30 K CA 1.752 58.065 56.287 0.042 0.000 0.930 30 K CB 0.159 32.673 32.500 0.024 0.000 0.720 30 K HN 0.406 nan 8.250 nan 0.000 0.450 31 S N 0.862 116.582 115.700 0.033 0.000 2.400 31 S HA -0.166 4.304 4.470 0.000 0.000 0.232 31 S C 1.918 176.544 174.600 0.043 0.000 1.025 31 S CA 1.124 59.344 58.200 0.033 0.000 0.993 31 S CB -0.612 62.605 63.200 0.029 0.000 0.808 31 S HN 0.348 nan 8.310 nan 0.000 0.478 32 L N 1.189 122.442 121.223 0.050 0.000 2.187 32 L HA -0.094 4.246 4.340 0.000 0.000 0.213 32 L C 3.104 180.020 176.870 0.077 0.000 1.100 32 L CA 1.116 55.992 54.840 0.060 0.000 0.765 32 L CB -0.894 41.201 42.059 0.062 0.000 0.904 32 L HN 0.516 nan 8.230 nan 0.000 0.437 33 A N -0.191 122.676 122.820 0.078 0.000 2.067 33 A HA -0.133 4.187 4.320 0.000 0.000 0.219 33 A C 2.082 179.713 177.584 0.078 0.000 1.158 33 A CA 1.861 53.952 52.037 0.089 0.000 0.661 33 A CB -0.570 18.471 19.000 0.069 0.000 0.801 33 A HN 0.510 nan 8.150 nan 0.000 0.452 34 T N -2.921 111.672 114.554 0.064 0.000 3.129 34 T HA 0.300 4.650 4.350 0.000 0.000 0.267 34 T C 0.518 175.263 174.700 0.075 0.000 1.018 34 T CA -0.604 61.535 62.100 0.066 0.000 0.903 34 T CB -0.092 68.803 68.868 0.045 0.000 1.067 34 T HN 0.378 nan 8.240 nan 0.000 0.549 35 R N 2.566 123.112 120.500 0.076 0.000 2.643 35 R HA 0.393 4.733 4.340 0.000 0.000 0.270 35 R C 0.320 176.676 176.300 0.094 0.000 1.061 35 R CA 0.038 56.182 56.100 0.073 0.000 1.107 35 R CB 0.213 30.552 30.300 0.066 0.000 0.999 35 R HN 0.446 nan 8.270 nan 0.000 0.460 36 T N -1.343 113.260 114.554 0.081 0.000 2.907 36 T HA 0.237 4.587 4.350 0.000 0.000 0.284 36 T C -0.002 174.748 174.700 0.083 0.000 1.004 36 T CA -1.137 61.015 62.100 0.086 0.000 1.063 36 T CB 1.458 70.359 68.868 0.055 0.000 0.992 36 T HN 0.606 nan 8.240 nan 0.000 0.483 37 D N 0.709 121.174 120.400 0.108 0.000 2.530 37 D HA 0.095 4.735 4.640 0.000 0.000 0.282 37 D C 1.640 177.982 176.300 0.070 0.000 1.204 37 D CA -0.676 53.387 54.000 0.105 0.000 1.093 37 D CB 0.104 41.007 40.800 0.173 0.000 1.154 37 D HN 0.674 nan 8.370 nan 0.000 0.593 38 Q N -1.058 118.781 119.800 0.066 0.000 2.291 38 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 38 Q C -0.139 175.878 176.000 0.029 0.000 0.976 38 Q CA 1.334 57.161 55.803 0.040 0.000 0.875 38 Q CB -0.267 28.490 28.738 0.032 0.000 0.927 38 Q HN 0.353 nan 8.270 nan 0.000 0.450 39 D N 0.262 120.685 120.400 0.037 0.000 2.368 39 D HA 0.138 4.778 4.640 0.000 0.000 0.218 39 D C -0.292 175.964 176.300 -0.073 0.000 1.112 39 D CA 0.073 54.063 54.000 -0.017 0.000 0.834 39 D CB 0.688 41.475 40.800 -0.022 0.000 0.953 39 D HN 0.097 nan 8.370 nan 0.000 0.505 40 S N 0.223 115.899 115.700 -0.040 0.000 3.561 40 S HA -0.217 4.253 4.470 0.000 0.000 0.318 40 S C 0.497 174.997 174.600 -0.167 0.000 1.181 40 S CA 0.494 58.654 58.200 -0.066 0.000 0.916 40 S CB -0.973 62.184 63.200 -0.071 0.000 0.966 40 S HN 0.411 nan 8.310 nan 0.000 0.550 41 R N 1.099 121.505 120.500 -0.157 0.000 2.536 41 R HA 0.570 4.910 4.340 0.000 0.000 0.279 41 R C 0.878 177.254 176.300 0.127 0.000 1.001 41 R CA 0.111 56.054 56.100 -0.261 0.000 1.027 41 R CB 0.969 30.970 30.300 -0.498 0.000 1.096 41 R HN 0.448 nan 8.270 nan 0.000 0.502 42 T N -2.146 112.629 114.554 0.369 0.000 2.870 42 T HA 0.414 4.764 4.350 0.000 0.000 0.277 42 T C 1.260 176.184 174.700 0.373 0.000 1.000 42 T CA -0.303 61.991 62.100 0.322 0.000 0.982 42 T CB 1.453 70.466 68.868 0.241 0.000 1.249 42 T HN 0.503 nan 8.240 nan 0.000 0.589 43 A N 0.005 123.001 122.820 0.292 0.000 1.948 43 A HA -0.012 4.308 4.320 0.000 0.000 0.220 43 A C 2.189 179.924 177.584 0.253 0.000 1.177 43 A CA 1.899 54.112 52.037 0.294 0.000 0.636 43 A CB -1.216 17.910 19.000 0.210 0.000 0.815 43 A HN 0.825 nan 8.150 nan 0.000 0.449 44 L N -0.674 120.631 121.223 0.136 0.000 2.017 44 L HA -0.165 4.175 4.340 0.000 0.000 0.208 44 L C 2.252 179.103 176.870 -0.031 0.000 1.073 44 L CA 2.615 57.467 54.840 0.019 0.000 0.745 44 L CB -0.874 41.128 42.059 -0.095 0.000 0.894 44 L HN 0.555 nan 8.230 nan 0.000 0.432 45 H N -2.105 116.980 119.070 0.025 0.000 2.319 45 H HA -0.193 4.363 4.556 0.000 0.000 0.299 45 H C 1.836 177.125 175.328 -0.064 0.000 1.092 45 H CA 2.762 58.749 56.048 -0.101 0.000 1.302 45 H CB -0.545 29.023 29.762 -0.322 0.000 1.373 45 H HN 0.444 nan 8.280 nan 0.000 0.497 46 W N 0.482 121.911 121.300 0.216 0.000 2.388 46 W HA -0.055 4.605 4.660 0.000 0.000 0.294 46 W C 2.775 179.431 176.519 0.227 0.000 1.212 46 W CA 0.752 58.229 57.345 0.221 0.000 1.271 46 W CB -0.135 29.453 29.460 0.213 0.000 1.126 46 W HN 0.175 nan 8.180 nan 0.000 0.535 47 A N -0.634 122.421 122.820 0.391 0.000 1.933 47 A HA -0.200 4.120 4.320 0.000 0.000 0.218 47 A C 1.841 179.525 177.584 0.167 0.000 1.175 47 A CA 1.741 53.949 52.037 0.284 0.000 0.628 47 A CB -1.308 17.828 19.000 0.227 0.000 0.814 47 A HN 0.361 nan 8.150 nan 0.000 0.444 48 C N -1.338 118.039 119.300 0.128 0.000 2.429 48 C HA -0.064 4.396 4.460 0.000 0.000 0.277 48 C C 3.271 178.300 174.990 0.065 0.000 1.262 48 C CA 1.368 60.426 59.018 0.068 0.000 1.733 48 C CB -1.122 26.642 27.740 0.041 0.000 2.010 48 C HN 0.675 nan 8.230 nan 0.000 0.483 49 S N 0.498 116.268 115.700 0.118 0.000 2.383 49 S HA -0.109 4.361 4.470 0.000 0.000 0.229 49 S C 1.736 176.418 174.600 0.136 0.000 1.030 49 S CA 1.621 59.903 58.200 0.137 0.000 1.002 49 S CB -0.199 63.131 63.200 0.216 0.000 0.829 49 S HN 0.636 nan 8.310 nan 0.000 0.467 50 A N -0.655 122.210 122.820 0.075 0.000 2.308 50 A HA 0.543 4.863 4.320 0.000 0.000 0.217 50 A C 1.530 178.819 177.584 -0.492 0.000 1.216 50 A CA 0.743 52.610 52.037 -0.283 0.000 0.864 50 A CB -0.771 17.849 19.000 -0.634 0.000 0.902 50 A HN 1.311 nan 8.150 nan 0.000 0.499 51 G N -0.273 108.372 108.800 -0.259 0.000 2.160 51 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 51 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 51 G C -0.083 174.690 174.900 -0.212 0.000 1.008 51 G CA 0.277 45.251 45.100 -0.210 0.000 0.724 51 G HN 0.664 nan 8.290 nan 0.000 0.514 52 H N 1.153 120.222 119.070 -0.002 0.000 3.014 52 H HA 0.309 4.865 4.556 0.000 0.000 0.266 52 H C 1.778 177.120 175.328 0.022 0.000 1.455 52 H CA 0.569 56.617 56.048 -0.001 0.000 1.402 52 H CB 0.323 30.080 29.762 -0.008 0.000 1.626 52 H HN 0.231 nan 8.280 nan 0.000 0.520 53 T N 1.227 115.851 114.554 0.117 0.000 2.720 53 T HA -0.159 4.191 4.350 0.000 0.000 0.268 53 T C 1.840 176.595 174.700 0.092 0.000 1.037 53 T CA 1.064 63.213 62.100 0.082 0.000 1.144 53 T CB 0.288 69.189 68.868 0.055 0.000 0.864 53 T HN 0.567 nan 8.240 nan 0.000 0.444 54 E N 0.348 120.604 120.200 0.094 0.000 2.110 54 E HA -0.067 4.283 4.350 0.000 0.000 0.193 54 E C 2.181 178.851 176.600 0.118 0.000 0.988 54 E CA 0.811 57.262 56.400 0.085 0.000 0.804 54 E CB -0.185 29.547 29.700 0.052 0.000 0.745 54 E HN 0.521 nan 8.360 nan 0.000 0.458 55 I N 0.283 120.926 120.570 0.122 0.000 2.353 55 I HA -0.215 3.955 4.170 0.000 0.000 0.248 55 I C 2.353 178.586 176.117 0.193 0.000 1.119 55 I CA 0.459 61.853 61.300 0.156 0.000 1.417 55 I CB -0.128 37.947 38.000 0.124 0.000 1.078 55 I HN -0.023 nan 8.210 nan 0.000 0.421 56 V N 1.212 121.212 119.914 0.144 0.000 2.287 56 V HA -0.287 3.833 4.120 0.000 0.000 0.248 56 V C 2.361 178.504 176.094 0.082 0.000 1.053 56 V CA 2.019 64.379 62.300 0.100 0.000 1.027 56 V CB -0.677 31.186 31.823 0.067 0.000 0.646 56 V HN 0.465 nan 8.190 nan 0.000 0.447 57 E N -0.558 119.696 120.200 0.091 0.000 2.077 57 E HA -0.255 4.095 4.350 0.000 0.000 0.193 57 E C 2.073 178.722 176.600 0.083 0.000 0.989 57 E CA 1.605 58.047 56.400 0.070 0.000 0.800 57 E CB -0.307 29.437 29.700 0.073 0.000 0.746 57 E HN 0.628 nan 8.360 nan 0.000 0.452 58 F N 1.774 121.732 119.950 0.013 0.000 2.102 58 F HA -0.176 4.351 4.527 0.000 0.000 0.298 58 F C 1.908 177.715 175.800 0.012 0.000 1.105 58 F CA 1.357 59.364 58.000 0.011 0.000 1.239 58 F CB -0.169 38.838 39.000 0.010 0.000 0.991 58 F HN -0.110 nan 8.300 nan 0.000 0.474 59 L N -0.120 121.074 121.223 -0.048 0.000 2.046 59 L HA -0.225 4.115 4.340 0.000 0.000 0.208 59 L C 2.450 179.223 176.870 -0.162 0.000 1.077 59 L CA 1.138 55.894 54.840 -0.141 0.000 0.747 59 L CB -0.837 41.236 42.059 0.023 0.000 0.896 59 L HN 0.211 nan 8.230 nan 0.000 0.432 60 L N -0.885 120.282 121.223 -0.093 0.000 2.201 60 L HA -0.188 4.152 4.340 0.000 0.000 0.212 60 L C 2.535 179.334 176.870 -0.117 0.000 1.105 60 L CA 0.947 55.735 54.840 -0.086 0.000 0.775 60 L CB -0.508 41.522 42.059 -0.049 0.000 0.913 60 L HN 0.324 nan 8.230 nan 0.000 0.440 61 Q N 0.050 119.757 119.800 -0.156 0.000 2.170 61 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 61 Q C 2.200 178.074 176.000 -0.210 0.000 0.976 61 Q CA 1.124 56.831 55.803 -0.159 0.000 0.858 61 Q CB 0.032 28.682 28.738 -0.147 0.000 0.907 61 Q HN 0.528 nan 8.270 nan 0.000 0.433 62 L N -1.358 119.676 121.223 -0.314 0.000 2.492 62 L HA 0.100 4.440 4.340 0.000 0.000 0.223 62 L C 1.039 177.816 176.870 -0.156 0.000 1.132 62 L CA 0.547 55.223 54.840 -0.273 0.000 0.850 62 L CB -0.075 41.761 42.059 -0.371 0.000 0.966 62 L HN 0.454 nan 8.230 nan 0.000 0.454 63 G N 0.856 109.579 108.800 -0.129 0.000 2.137 63 G HA2 -0.245 3.715 3.960 0.000 0.000 0.237 63 G HA3 -0.245 3.715 3.960 0.000 0.000 0.237 63 G C 0.344 175.203 174.900 -0.069 0.000 1.002 63 G CA 0.195 45.246 45.100 -0.083 0.000 0.702 63 G HN 0.228 nan 8.290 nan 0.000 0.515 64 V N -2.197 117.672 119.914 -0.075 0.000 3.096 64 V HA 0.647 4.767 4.120 0.000 0.000 0.306 64 V C -1.085 174.981 176.094 -0.047 0.000 1.088 64 V CA -1.783 60.487 62.300 -0.049 0.000 1.129 64 V CB 0.360 32.159 31.823 -0.041 0.000 1.014 64 V HN 0.101 nan 8.190 nan 0.000 0.486 65 P HA 0.175 nan 4.420 nan 0.000 0.265 65 P C 0.542 177.804 177.300 -0.064 0.000 1.193 65 P CA 0.291 63.367 63.100 -0.039 0.000 0.765 65 P CB 0.839 32.533 31.700 -0.011 0.000 0.823 66 V N -0.544 119.317 119.914 -0.088 0.000 3.578 66 V HA 0.247 4.367 4.120 0.000 0.000 0.290 66 V C 0.745 176.767 176.094 -0.119 0.000 1.376 66 V CA 0.732 62.968 62.300 -0.108 0.000 1.083 66 V CB -0.402 31.357 31.823 -0.107 0.000 0.911 66 V HN 0.328 nan 8.190 nan 0.000 0.433 67 N N 0.730 119.360 118.700 -0.117 0.000 2.187 67 N HA 0.181 4.921 4.740 0.000 0.000 0.212 67 N C -0.365 175.161 175.510 0.027 0.000 1.152 67 N CA 0.010 53.002 53.050 -0.097 0.000 0.872 67 N CB 0.410 38.719 38.487 -0.297 0.000 1.025 67 N HN 0.488 nan 8.380 nan 0.000 0.514 68 D N 1.381 121.815 120.400 0.056 0.000 2.345 68 D HA 0.153 4.793 4.640 0.000 0.000 0.247 68 D C 0.408 176.857 176.300 0.249 0.000 1.108 68 D CA 0.530 54.611 54.000 0.134 0.000 0.894 68 D CB 1.390 42.279 40.800 0.148 0.000 1.203 68 D HN -0.052 nan 8.370 nan 0.000 0.430 69 K N 1.285 121.794 120.400 0.180 0.000 2.123 69 K HA 0.263 4.583 4.320 0.000 0.000 0.248 69 K C 0.059 176.650 176.600 -0.015 0.000 0.969 69 K CA -0.939 55.444 56.287 0.159 0.000 0.882 69 K CB 0.978 33.536 32.500 0.096 0.000 1.080 69 K HN 0.425 nan 8.250 nan 0.000 0.441 70 D N -0.313 119.988 120.400 -0.165 0.000 2.440 70 D HA -0.065 4.575 4.640 0.000 0.000 0.269 70 D C 0.417 176.652 176.300 -0.108 0.000 1.249 70 D CA -0.370 53.451 54.000 -0.299 0.000 1.055 70 D CB 0.252 40.760 40.800 -0.487 0.000 1.104 70 D HN 0.591 nan 8.370 nan 0.000 0.561 71 D N -1.972 118.367 120.400 -0.102 0.000 2.352 71 D HA 0.062 4.702 4.640 0.000 0.000 0.232 71 D C 0.904 177.205 176.300 0.001 0.000 1.055 71 D CA 0.301 54.279 54.000 -0.038 0.000 0.891 71 D CB -0.410 40.370 40.800 -0.033 0.000 0.897 71 D HN 0.388 nan 8.370 nan 0.000 0.529 72 A N -0.431 122.410 122.820 0.036 0.000 2.465 72 A HA 0.616 4.936 4.320 0.000 0.000 0.255 72 A C 1.741 179.435 177.584 0.183 0.000 1.274 72 A CA 0.091 52.210 52.037 0.138 0.000 0.920 72 A CB -0.288 18.817 19.000 0.175 0.000 1.033 72 A HN 0.467 nan 8.150 nan 0.000 0.516 73 G N -1.780 107.070 108.800 0.084 0.000 2.143 73 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 73 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 73 G C -0.270 174.565 174.900 -0.109 0.000 0.991 73 G CA 0.214 45.310 45.100 -0.007 0.000 0.689 73 G HN 0.419 nan 8.290 nan 0.000 0.522 74 W N 1.944 123.102 121.300 -0.237 0.000 2.322 74 W HA 0.616 5.276 4.660 0.000 0.000 0.307 74 W C 1.024 177.553 176.519 0.017 0.000 1.220 74 W CA -0.134 57.043 57.345 -0.280 0.000 1.210 74 W CB 1.021 30.338 29.460 -0.237 0.000 1.223 74 W HN 0.491 nan 8.180 nan 0.000 0.511 75 S N 3.099 119.057 115.700 0.431 0.000 2.672 75 S HA 0.427 4.897 4.470 0.000 0.000 0.276 75 S C -1.875 172.926 174.600 0.334 0.000 1.207 75 S CA -1.264 57.178 58.200 0.404 0.000 1.002 75 S CB 1.950 65.366 63.200 0.361 0.000 0.998 75 S HN 0.222 nan 8.310 nan 0.000 0.542 76 P HA -0.097 nan 4.420 nan 0.000 0.216 76 P C 1.594 178.942 177.300 0.079 0.000 1.150 76 P CA 0.551 63.650 63.100 -0.001 0.000 0.843 76 P CB -0.017 31.594 31.700 -0.149 0.000 0.787 77 L N -1.326 119.934 121.223 0.062 0.000 2.083 77 L HA -0.190 4.150 4.340 0.000 0.000 0.209 77 L C 2.141 179.049 176.870 0.062 0.000 1.083 77 L CA 2.036 56.891 54.840 0.024 0.000 0.752 77 L CB -1.316 40.719 42.059 -0.040 0.000 0.899 77 L HN 0.033 nan 8.230 nan 0.000 0.433 78 H N -0.962 118.167 119.070 0.098 0.000 2.319 78 H HA -0.132 4.424 4.556 0.000 0.000 0.299 78 H C 2.247 177.706 175.328 0.218 0.000 1.092 78 H CA 2.414 58.526 56.048 0.107 0.000 1.302 78 H CB -0.139 29.618 29.762 -0.009 0.000 1.373 78 H HN 0.323 nan 8.280 nan 0.000 0.497 79 I N 0.007 120.836 120.570 0.432 0.000 2.179 79 I HA -0.270 3.900 4.170 0.000 0.000 0.242 79 I C 2.617 178.831 176.117 0.162 0.000 1.088 79 I CA 0.999 62.476 61.300 0.296 0.000 1.357 79 I CB -0.286 37.813 38.000 0.165 0.000 1.051 79 I HN 0.329 nan 8.210 nan 0.000 0.409 80 A N 0.557 123.450 122.820 0.122 0.000 1.930 80 A HA -0.121 4.199 4.320 0.000 0.000 0.217 80 A C 2.511 180.142 177.584 0.078 0.000 1.175 80 A CA 1.727 53.808 52.037 0.073 0.000 0.627 80 A CB -0.782 18.246 19.000 0.046 0.000 0.815 80 A HN 0.430 nan 8.150 nan 0.000 0.443 81 A N -0.837 122.041 122.820 0.097 0.000 1.898 81 A HA -0.089 4.231 4.320 0.000 0.000 0.216 81 A C 2.496 180.159 177.584 0.131 0.000 1.181 81 A CA 2.145 54.238 52.037 0.093 0.000 0.620 81 A CB -0.939 18.112 19.000 0.086 0.000 0.819 81 A HN 0.559 nan 8.150 nan 0.000 0.442 82 S N -0.354 115.457 115.700 0.184 0.000 2.368 82 S HA -0.004 4.466 4.470 0.000 0.000 0.224 82 S C 2.130 176.797 174.600 0.111 0.000 1.029 82 S CA 1.442 59.758 58.200 0.192 0.000 0.988 82 S CB -0.464 62.832 63.200 0.160 0.000 0.838 82 S HN 0.822 nan 8.310 nan 0.000 0.462 83 A N 0.373 123.241 122.820 0.080 0.000 2.125 83 A HA 0.436 4.756 4.320 0.000 0.000 0.219 83 A C 1.465 179.069 177.584 0.034 0.000 1.156 83 A CA 1.257 53.319 52.037 0.042 0.000 0.671 83 A CB -1.460 17.556 19.000 0.026 0.000 0.794 83 A HN 1.481 nan 8.150 nan 0.000 0.459 87 E N 0.917 121.125 120.200 0.014 0.000 2.072 87 E HA -0.056 4.294 4.350 0.000 0.000 0.191 87 E C 1.874 178.483 176.600 0.015 0.000 0.985 87 E CA 0.832 57.241 56.400 0.015 0.000 0.801 87 E CB 0.237 29.948 29.700 0.017 0.000 0.750 87 E HN 0.368 nan 8.360 nan 0.000 0.452 88 I N 0.873 121.453 120.570 0.016 0.000 2.179 88 I HA -0.256 3.914 4.170 0.000 0.000 0.242 88 I C 2.471 178.594 176.117 0.011 0.000 1.088 88 I CA 0.750 62.060 61.300 0.017 0.000 1.357 88 I CB -0.278 37.734 38.000 0.020 0.000 1.051 88 I HN -0.049 nan 8.210 nan 0.000 0.409 89 V N 1.231 121.152 119.914 0.012 0.000 2.324 89 V HA -0.346 3.774 4.120 0.000 0.000 0.250 89 V C 2.565 178.659 176.094 0.001 0.000 1.060 89 V CA 2.222 64.526 62.300 0.007 0.000 1.042 89 V CB -0.666 31.162 31.823 0.009 0.000 0.650 89 V HN 0.402 nan 8.190 nan 0.000 0.450 90 K N 1.002 121.404 120.400 0.004 0.000 2.057 90 K HA -0.037 4.283 4.320 0.000 0.000 0.206 90 K C 2.029 178.630 176.600 0.001 0.000 1.050 90 K CA 1.852 58.141 56.287 0.003 0.000 0.935 90 K CB -0.784 31.721 32.500 0.008 0.000 0.715 90 K HN 0.367 nan 8.250 nan 0.000 0.439 91 A N 0.853 123.675 122.820 0.003 0.000 1.898 91 A HA -0.055 4.265 4.320 0.000 0.000 0.216 91 A C 2.279 179.858 177.584 -0.010 0.000 1.181 91 A CA 1.508 53.545 52.037 0.000 0.000 0.620 91 A CB -0.694 18.310 19.000 0.007 0.000 0.819 91 A HN 0.319 nan 8.150 nan 0.000 0.442 92 L N -0.651 120.564 121.223 -0.012 0.000 2.012 92 L HA -0.219 4.121 4.340 0.000 0.000 0.210 92 L C 2.618 179.472 176.870 -0.027 0.000 1.073 92 L CA 1.314 56.139 54.840 -0.025 0.000 0.748 92 L CB -0.592 41.453 42.059 -0.024 0.000 0.891 92 L HN 0.386 nan 8.230 nan 0.000 0.431 93 L N -1.108 120.104 121.223 -0.017 0.000 2.046 93 L HA -0.198 4.142 4.340 0.000 0.000 0.208 93 L C 2.550 179.414 176.870 -0.010 0.000 1.077 93 L CA 0.817 55.649 54.840 -0.014 0.000 0.747 93 L CB -0.541 41.512 42.059 -0.010 0.000 0.896 93 L HN 0.052 nan 8.230 nan 0.000 0.432 94 V N -0.195 119.714 119.914 -0.008 0.000 2.453 94 V HA -0.289 3.832 4.120 0.000 0.000 0.252 94 V C 2.085 178.172 176.094 -0.012 0.000 1.068 94 V CA 1.684 63.980 62.300 -0.006 0.000 1.070 94 V CB -0.428 31.392 31.823 -0.004 0.000 0.664 94 V HN 0.309 nan 8.190 nan 0.000 0.461 95 K N -0.386 120.001 120.400 -0.022 0.000 2.437 95 K HA 0.305 4.625 4.320 0.000 0.000 0.198 95 K C 1.096 177.671 176.600 -0.042 0.000 1.024 95 K CA 0.689 56.957 56.287 -0.032 0.000 1.148 95 K CB 0.149 32.625 32.500 -0.040 0.000 0.860 95 K HN 0.480 nan 8.250 nan 0.000 0.515 96 G N -0.629 108.152 108.800 -0.032 0.000 2.131 96 G HA2 -0.244 3.716 3.960 0.000 0.000 0.223 96 G HA3 -0.244 3.716 3.960 0.000 0.000 0.223 96 G C 0.164 175.014 174.900 -0.084 0.000 0.990 96 G CA -0.099 44.980 45.100 -0.036 0.000 0.671 96 G HN 0.477 nan 8.290 nan 0.000 0.521 97 A N 0.495 123.267 122.820 -0.079 0.000 2.531 97 A HA 0.487 4.807 4.320 0.000 0.000 0.236 97 A C 0.473 178.051 177.584 -0.010 0.000 1.062 97 A CA 0.047 52.021 52.037 -0.105 0.000 0.760 97 A CB 0.047 19.011 19.000 -0.059 0.000 0.995 97 A HN 0.493 nan 8.150 nan 0.000 0.501 98 H N 2.726 121.783 119.070 -0.023 0.000 2.934 98 H HA 0.189 4.745 4.556 0.000 0.000 0.273 98 H C 1.574 176.867 175.328 -0.059 0.000 1.121 98 H CA 0.217 56.248 56.048 -0.028 0.000 1.451 98 H CB 0.656 30.411 29.762 -0.010 0.000 1.469 98 H HN 0.511 nan 8.280 nan 0.000 0.476 99 V N 1.015 120.963 119.914 0.056 0.000 2.515 99 V HA -0.155 3.965 4.120 0.000 0.000 0.250 99 V C 1.099 177.160 176.094 -0.055 0.000 1.058 99 V CA 1.374 63.658 62.300 -0.026 0.000 1.064 99 V CB -0.019 31.781 31.823 -0.038 0.000 0.675 99 V HN 0.486 nan 8.190 nan 0.000 0.461 100 N N 1.374 120.053 118.700 -0.034 0.000 2.276 100 N HA 0.416 5.156 4.740 0.000 0.000 0.212 100 N C 0.652 176.152 175.510 -0.017 0.000 1.127 100 N CA 0.667 53.692 53.050 -0.041 0.000 0.834 100 N CB 0.517 38.978 38.487 -0.043 0.000 1.014 100 N HN 0.674 nan 8.380 nan 0.000 0.491 101 A N 0.850 123.672 122.820 0.003 0.000 2.531 101 A HA 0.276 4.596 4.320 0.000 0.000 0.236 101 A C 0.650 178.316 177.584 0.136 0.000 1.062 101 A CA -0.090 51.998 52.037 0.085 0.000 0.760 101 A CB 0.209 19.297 19.000 0.147 0.000 0.995 101 A HN 0.099 nan 8.150 nan 0.000 0.501 102 V N 0.947 120.955 119.914 0.157 0.000 2.769 102 V HA 0.718 4.838 4.120 0.000 0.000 0.312 102 V C -0.229 175.858 176.094 -0.010 0.000 1.061 102 V CA -0.919 61.449 62.300 0.114 0.000 0.931 102 V CB 1.639 33.467 31.823 0.008 0.000 1.010 102 V HN 1.083 nan 8.190 nan 0.000 0.433 103 N N 2.435 120.994 118.700 -0.235 0.000 2.643 103 N HA 0.237 4.977 4.740 0.000 0.000 0.305 103 N C 0.933 176.296 175.510 -0.244 0.000 1.283 103 N CA -0.262 52.544 53.050 -0.407 0.000 0.946 103 N CB 0.345 38.254 38.487 -0.963 0.000 1.149 103 N HN 0.857 nan 8.380 nan 0.000 0.600 104 Q N -1.378 118.333 119.800 -0.147 0.000 2.437 104 Q HA 0.005 4.345 4.340 0.000 0.000 0.210 104 Q C -0.309 175.654 176.000 -0.061 0.000 0.972 104 Q CA 1.082 56.879 55.803 -0.009 0.000 0.903 104 Q CB -0.351 28.430 28.738 0.072 0.000 0.967 104 Q HN 0.453 nan 8.270 nan 0.000 0.486 105 N N 0.179 118.742 118.700 -0.227 0.000 2.270 105 N HA 0.104 4.844 4.740 0.000 0.000 0.198 105 N C 0.619 175.641 175.510 -0.814 0.000 1.117 105 N CA 0.843 53.732 53.050 -0.268 0.000 0.845 105 N CB 1.160 39.621 38.487 -0.043 0.000 0.980 105 N HN 0.518 nan 8.380 nan 0.000 0.486 106 G N 0.523 108.693 108.800 -1.049 0.000 2.162 106 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 106 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 106 G C 0.248 174.870 174.900 -0.463 0.000 0.976 106 G CA 0.195 44.766 45.100 -0.881 0.000 0.655 106 G HN 0.392 nan 8.290 nan 0.000 0.533 107 C N 1.778 120.801 119.300 -0.461 0.000 2.539 107 C HA 0.703 5.163 4.460 0.000 0.000 0.392 107 C C 1.369 176.369 174.990 0.017 0.000 1.269 107 C CA 0.322 59.063 59.018 -0.460 0.000 2.250 107 C CB 0.483 27.810 27.740 -0.688 0.000 2.584 107 C HN 0.787 nan 8.230 nan 0.000 0.589 108 T N 0.486 115.190 114.554 0.250 0.000 2.912 108 T HA 0.342 4.692 4.350 0.000 0.000 0.280 108 T C -2.101 172.601 174.700 0.003 0.000 0.989 108 T CA -1.432 60.726 62.100 0.098 0.000 0.995 108 T CB 1.000 69.883 68.868 0.026 0.000 1.077 108 T HN 0.329 nan 8.240 nan 0.000 0.531 109 P HA -0.024 nan 4.420 nan 0.000 0.218 109 P C 1.631 178.939 177.300 0.014 0.000 1.148 109 P CA 0.292 63.346 63.100 -0.077 0.000 0.822 109 P CB -0.058 31.520 31.700 -0.203 0.000 0.784 110 L N -1.284 119.894 121.223 -0.076 0.000 2.191 110 L HA -0.181 4.159 4.340 0.000 0.000 0.212 110 L C 2.057 178.848 176.870 -0.131 0.000 1.103 110 L CA 1.956 56.733 54.840 -0.106 0.000 0.769 110 L CB -1.152 40.812 42.059 -0.158 0.000 0.908 110 L HN 0.037 nan 8.230 nan 0.000 0.438 111 H N -2.315 116.636 119.070 -0.198 0.000 2.352 111 H HA -0.179 4.377 4.556 0.000 0.000 0.299 111 H C 1.683 176.818 175.328 -0.320 0.000 1.097 111 H CA 2.611 58.470 56.048 -0.314 0.000 1.311 111 H CB -0.161 29.275 29.762 -0.544 0.000 1.377 111 H HN 0.383 nan 8.280 nan 0.000 0.504 112 Y N -0.438 119.934 120.300 0.120 0.000 2.286 112 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 112 Y C 2.581 178.514 175.900 0.054 0.000 1.124 112 Y CA 0.634 58.792 58.100 0.096 0.000 1.178 112 Y CB -0.560 37.972 38.460 0.119 0.000 1.010 112 Y HN 0.218 nan 8.280 nan 0.000 0.536 113 A N 0.288 123.194 122.820 0.143 0.000 1.908 113 A HA -0.152 4.168 4.320 0.000 0.000 0.218 113 A C 2.450 180.033 177.584 -0.001 0.000 1.181 113 A CA 1.995 54.065 52.037 0.054 0.000 0.627 113 A CB -1.196 17.810 19.000 0.010 0.000 0.818 113 A HN 0.392 nan 8.150 nan 0.000 0.445 114 A N -0.871 121.945 122.820 -0.006 0.000 1.873 114 A HA -0.083 4.237 4.320 0.000 0.000 0.215 114 A C 2.495 180.083 177.584 0.006 0.000 1.186 114 A CA 2.144 54.172 52.037 -0.015 0.000 0.616 114 A CB -1.058 17.931 19.000 -0.017 0.000 0.823 114 A HN 0.605 nan 8.150 nan 0.000 0.442 115 S N -0.194 115.529 115.700 0.038 0.000 2.359 115 S HA -0.176 4.294 4.470 0.000 0.000 0.224 115 S C 1.648 176.282 174.600 0.056 0.000 1.035 115 S CA 1.864 60.102 58.200 0.063 0.000 1.018 115 S CB -0.293 62.968 63.200 0.101 0.000 0.876 115 S HN 0.586 nan 8.310 nan 0.000 0.448 116 K N 0.702 121.139 120.400 0.062 0.000 2.437 116 K HA 0.227 4.547 4.320 0.000 0.000 0.198 116 K C 0.264 176.840 176.600 -0.039 0.000 1.024 116 K CA 0.114 56.424 56.287 0.038 0.000 1.148 116 K CB 0.067 32.617 32.500 0.084 0.000 0.860 116 K HN 0.328 nan 8.250 nan 0.000 0.515 117 N N 1.865 120.501 118.700 -0.106 0.000 2.776 117 N HA -0.138 4.602 4.740 0.000 0.000 0.249 117 N C -1.241 173.989 175.510 -0.466 0.000 1.111 117 N CA 0.411 53.284 53.050 -0.294 0.000 0.711 117 N CB -0.456 37.944 38.487 -0.145 0.000 1.065 117 N HN 0.148 nan 8.380 nan 0.000 0.556 118 R N 0.627 120.958 120.500 -0.281 0.000 3.266 118 R HA 0.137 4.477 4.340 0.000 0.000 0.224 118 R C 0.837 177.007 176.300 -0.215 0.000 1.525 118 R CA -0.164 55.818 56.100 -0.197 0.000 1.364 118 R CB -0.527 29.738 30.300 -0.058 0.000 1.276 118 R HN 0.530 nan 8.270 nan 0.000 0.660 119 H N 0.621 119.696 119.070 0.009 0.000 2.321 119 H HA -0.150 4.406 4.556 0.000 0.000 0.300 119 H C 1.894 177.225 175.328 0.005 0.000 1.087 119 H CA 1.868 57.919 56.048 0.005 0.000 1.319 119 H CB 0.323 30.080 29.762 -0.009 0.000 1.379 119 H HN 0.546 nan 8.280 nan 0.000 0.501 120 E N 1.048 121.323 120.200 0.124 0.000 2.077 120 E HA -0.173 4.177 4.350 0.000 0.000 0.193 120 E C 2.050 178.671 176.600 0.034 0.000 0.989 120 E CA 1.233 57.676 56.400 0.072 0.000 0.800 120 E CB -0.104 29.630 29.700 0.056 0.000 0.746 120 E HN 0.479 nan 8.360 nan 0.000 0.452 121 I N 1.135 121.715 120.570 0.017 0.000 2.286 121 I HA -0.260 3.910 4.170 0.000 0.000 0.248 121 I C 2.634 178.740 176.117 -0.019 0.000 1.115 121 I CA 1.010 62.310 61.300 0.000 0.000 1.392 121 I CB -0.327 37.675 38.000 0.003 0.000 1.065 121 I HN 0.189 nan 8.210 nan 0.000 0.418 122 A N 0.341 123.151 122.820 -0.018 0.000 1.908 122 A HA -0.169 4.151 4.320 0.000 0.000 0.218 122 A C 2.428 179.962 177.584 -0.084 0.000 1.181 122 A CA 1.894 53.906 52.037 -0.041 0.000 0.627 122 A CB -0.957 18.038 19.000 -0.009 0.000 0.818 122 A HN 0.247 nan 8.150 nan 0.000 0.445 123 V N -0.140 119.755 119.914 -0.033 0.000 2.307 123 V HA -0.323 3.797 4.120 0.000 0.000 0.245 123 V C 2.645 178.679 176.094 -0.100 0.000 1.045 123 V CA 2.231 64.493 62.300 -0.063 0.000 1.024 123 V CB -0.724 31.140 31.823 0.069 0.000 0.651 123 V HN 0.576 nan 8.190 nan 0.000 0.449 124 M N -0.720 118.854 119.600 -0.044 0.000 2.106 124 M HA -0.224 4.256 4.480 0.000 0.000 0.259 124 M C 2.201 178.456 176.300 -0.075 0.000 1.068 124 M CA 2.013 57.289 55.300 -0.039 0.000 1.100 124 M CB -0.552 32.038 32.600 -0.018 0.000 1.351 124 M HN 0.284 nan 8.290 nan 0.000 0.404 125 L N -0.225 120.942 121.223 -0.093 0.000 2.017 125 L HA -0.227 4.113 4.340 0.000 0.000 0.208 125 L C 2.349 179.123 176.870 -0.161 0.000 1.073 125 L CA 1.208 55.984 54.840 -0.107 0.000 0.745 125 L CB -0.645 41.353 42.059 -0.100 0.000 0.894 125 L HN 0.329 nan 8.230 nan 0.000 0.432 126 L N -0.843 120.210 121.223 -0.284 0.000 2.093 126 L HA -0.140 4.201 4.340 0.000 0.000 0.208 126 L C 2.697 179.358 176.870 -0.348 0.000 1.085 126 L CA 0.778 55.352 54.840 -0.444 0.000 0.755 126 L CB -0.439 41.021 42.059 -0.999 0.000 0.904 126 L HN 0.229 nan 8.230 nan 0.000 0.435 127 E N 0.222 120.265 120.200 -0.262 0.000 2.153 127 E HA -0.134 4.216 4.350 0.000 0.000 0.194 127 E C 2.040 178.623 176.600 -0.028 0.000 0.988 127 E CA 1.230 57.599 56.400 -0.053 0.000 0.811 127 E CB -0.243 29.465 29.700 0.013 0.000 0.746 127 E HN 0.479 nan 8.360 nan 0.000 0.466 128 G N -0.344 108.424 108.800 -0.053 0.000 3.026 128 G HA2 0.163 4.123 3.960 0.000 0.000 0.208 128 G HA3 0.163 4.123 3.960 0.000 0.000 0.208 128 G C 0.999 175.883 174.900 -0.028 0.000 1.169 128 G CA 0.418 45.501 45.100 -0.028 0.000 0.788 128 G HN 0.375 nan 8.290 nan 0.000 0.533 129 G N -1.389 107.386 108.800 -0.042 0.000 2.141 129 G HA2 0.133 4.094 3.960 0.000 0.000 0.231 129 G HA3 0.133 4.094 3.960 0.000 0.000 0.231 129 G C 0.528 175.399 174.900 -0.048 0.000 0.984 129 G CA 0.105 45.186 45.100 -0.032 0.000 0.660 129 G HN 1.316 nan 8.290 nan 0.000 0.525 130 A N -0.052 122.723 122.820 -0.076 0.000 2.498 130 A HA 0.501 4.821 4.320 0.000 0.000 0.239 130 A C 0.682 178.225 177.584 -0.068 0.000 1.068 130 A CA 0.586 52.575 52.037 -0.079 0.000 0.766 130 A CB 0.238 19.173 19.000 -0.107 0.000 1.003 130 A HN 0.968 nan 8.150 nan 0.000 0.497 131 N N 3.077 121.742 118.700 -0.058 0.000 2.399 131 N HA 0.147 4.887 4.740 0.000 0.000 0.259 131 N C -1.186 174.290 175.510 -0.058 0.000 1.160 131 N CA -1.995 51.030 53.050 -0.043 0.000 0.946 131 N CB 0.768 39.235 38.487 -0.033 0.000 1.156 131 N HN 0.339 nan 8.380 nan 0.000 0.489 132 P HA -0.098 nan 4.420 nan 0.000 0.219 132 P C -0.227 177.048 177.300 -0.042 0.000 1.146 132 P CA 1.106 64.186 63.100 -0.033 0.000 0.808 132 P CB 0.440 32.159 31.700 0.033 0.000 0.779 133 D N -0.403 119.985 120.400 -0.020 0.000 2.328 133 D HA 0.198 4.838 4.640 0.000 0.000 0.221 133 D C 0.824 177.125 176.300 0.002 0.000 1.072 133 D CA -0.053 53.948 54.000 0.001 0.000 0.850 133 D CB -0.317 40.494 40.800 0.018 0.000 0.922 133 D HN 0.125 nan 8.370 nan 0.000 0.516 134 A N 0.915 123.715 122.820 -0.033 0.000 2.561 134 A HA 0.068 4.388 4.320 0.000 0.000 0.234 134 A C 0.457 178.102 177.584 0.101 0.000 1.055 134 A CA 0.477 52.523 52.037 0.016 0.000 0.756 134 A CB 0.230 19.233 19.000 0.005 0.000 0.986 134 A HN -0.006 nan 8.150 nan 0.000 0.505 135 K N 1.389 121.866 120.400 0.128 0.000 2.270 135 K HA 0.386 4.707 4.320 0.000 0.000 0.255 135 K C -0.551 176.091 176.600 0.070 0.000 0.936 135 K CA -0.767 55.597 56.287 0.128 0.000 0.809 135 K CB 1.508 34.042 32.500 0.058 0.000 1.131 135 K HN 0.868 nan 8.250 nan 0.000 0.427 136 D N -0.043 120.337 120.400 -0.033 0.000 2.469 136 D HA 0.009 4.649 4.640 0.000 0.000 0.278 136 D C 0.629 176.874 176.300 -0.091 0.000 1.231 136 D CA 0.077 53.941 54.000 -0.226 0.000 1.075 136 D CB 0.223 40.735 40.800 -0.480 0.000 1.121 136 D HN 0.583 nan 8.370 nan 0.000 0.571 137 H N -2.207 116.736 119.070 -0.212 0.000 2.561 137 H HA -0.037 4.519 4.556 0.000 0.000 0.278 137 H C 0.097 175.074 175.328 -0.586 0.000 1.014 137 H CA 0.506 56.335 56.048 -0.365 0.000 1.211 137 H CB 0.024 29.525 29.762 -0.434 0.000 1.365 137 H HN 0.296 nan 8.280 nan 0.000 0.594 138 Y N -0.053 120.251 120.300 0.007 0.000 2.681 138 Y HA 0.077 4.627 4.550 0.000 0.000 0.267 138 Y C 0.192 176.046 175.900 -0.076 0.000 1.166 138 Y CA -0.619 57.461 58.100 -0.034 0.000 1.209 138 Y CB 0.337 38.766 38.460 -0.052 0.000 1.161 138 Y HN 0.063 nan 8.280 nan 0.000 0.534 139 D N -0.257 120.128 120.400 -0.025 0.000 2.983 139 D HA -0.186 4.454 4.640 0.000 0.000 0.225 139 D C 0.286 176.508 176.300 -0.129 0.000 1.174 139 D CA 1.064 55.039 54.000 -0.042 0.000 0.831 139 D CB -0.952 39.830 40.800 -0.030 0.000 1.104 139 D HN 0.362 nan 8.370 nan 0.000 0.421 140 A N 0.267 122.994 122.820 -0.154 0.000 2.310 140 A HA 0.627 4.947 4.320 0.000 0.000 0.299 140 A C 0.972 178.578 177.584 0.037 0.000 1.147 140 A CA 0.327 52.156 52.037 -0.347 0.000 0.818 140 A CB 1.012 19.889 19.000 -0.204 0.000 1.096 140 A HN 0.186 nan 8.150 nan 0.000 0.495 141 T N -1.522 113.147 114.554 0.192 0.000 2.922 141 T HA 0.604 4.954 4.350 0.000 0.000 0.281 141 T C 1.282 176.096 174.700 0.191 0.000 1.005 141 T CA 0.015 62.285 62.100 0.282 0.000 0.982 141 T CB 1.182 70.222 68.868 0.285 0.000 1.158 141 T HN 1.204 nan 8.240 nan 0.000 0.566 142 A N 0.297 123.034 122.820 -0.138 0.000 1.940 142 A HA -0.026 4.294 4.320 0.000 0.000 0.219 142 A C 2.334 179.943 177.584 0.042 0.000 1.176 142 A CA 1.794 53.766 52.037 -0.108 0.000 0.631 142 A CB -1.041 17.838 19.000 -0.201 0.000 0.814 142 A HN 0.903 nan 8.150 nan 0.000 0.446 143 M N -1.344 118.293 119.600 0.062 0.000 2.229 143 M HA -0.128 4.352 4.480 0.000 0.000 0.264 143 M C 1.958 178.279 176.300 0.036 0.000 1.063 143 M CA 1.343 56.670 55.300 0.045 0.000 1.114 143 M CB -0.366 32.241 32.600 0.012 0.000 1.387 143 M HN 0.579 nan 8.290 nan 0.000 0.420 144 H N -0.230 118.877 119.070 0.062 0.000 2.353 144 H HA -0.096 4.460 4.556 0.000 0.000 0.300 144 H C 2.112 177.476 175.328 0.061 0.000 1.090 144 H CA 1.223 57.312 56.048 0.068 0.000 1.327 144 H CB -0.090 29.716 29.762 0.074 0.000 1.383 144 H HN 0.339 nan 8.280 nan 0.000 0.508 145 R N 0.793 121.411 120.500 0.197 0.000 2.070 145 R HA -0.046 4.294 4.340 0.000 0.000 0.233 145 R C 2.513 178.865 176.300 0.087 0.000 1.137 145 R CA 1.137 57.310 56.100 0.122 0.000 0.945 145 R CB -0.982 29.377 30.300 0.098 0.000 0.845 145 R HN 0.298 nan 8.270 nan 0.000 0.430 146 A N 1.101 123.966 122.820 0.076 0.000 1.902 146 A HA -0.051 4.269 4.320 0.000 0.000 0.217 146 A C 2.397 180.020 177.584 0.065 0.000 1.181 146 A CA 1.910 53.985 52.037 0.063 0.000 0.623 146 A CB -0.613 18.426 19.000 0.065 0.000 0.818 146 A HN 0.370 nan 8.150 nan 0.000 0.443 147 A N -0.110 122.749 122.820 0.065 0.000 1.873 147 A HA 0.183 4.503 4.320 0.000 0.000 0.215 147 A C 2.530 180.149 177.584 0.059 0.000 1.186 147 A CA 2.080 54.153 52.037 0.060 0.000 0.616 147 A CB -1.100 17.921 19.000 0.034 0.000 0.823 147 A HN 1.069 nan 8.150 nan 0.000 0.442 148 A N -0.236 122.625 122.820 0.067 0.000 1.908 148 A HA -0.186 4.134 4.320 0.000 0.000 0.218 148 A C 2.074 179.690 177.584 0.054 0.000 1.181 148 A CA 1.925 54.001 52.037 0.065 0.000 0.627 148 A CB -0.407 18.639 19.000 0.077 0.000 0.818 148 A HN 0.531 nan 8.150 nan 0.000 0.445 149 K N -1.759 118.673 120.400 0.053 0.000 2.418 149 K HA 0.212 4.532 4.320 0.000 0.000 0.195 149 K C 0.883 177.507 176.600 0.039 0.000 1.035 149 K CA 0.474 56.788 56.287 0.045 0.000 1.003 149 K CB -0.019 32.508 32.500 0.046 0.000 0.793 149 K HN 0.707 nan 8.250 nan 0.000 0.494 150 G N 2.221 111.046 108.800 0.042 0.000 2.171 150 G HA2 -0.187 3.773 3.960 0.000 0.000 0.238 150 G HA3 -0.187 3.773 3.960 0.000 0.000 0.238 150 G C -0.665 174.253 174.900 0.031 0.000 1.039 150 G CA -0.374 44.748 45.100 0.035 0.000 0.759 150 G HN 0.216 nan 8.290 nan 0.000 0.501 151 N N 0.723 119.447 118.700 0.040 0.000 3.034 151 N HA 0.319 5.059 4.740 0.000 0.000 0.265 151 N C 1.714 177.243 175.510 0.031 0.000 1.166 151 N CA -0.368 52.709 53.050 0.046 0.000 1.081 151 N CB 0.844 39.361 38.487 0.049 0.000 1.378 151 N HN 0.362 nan 8.380 nan 0.000 0.520 152 L N 0.941 122.149 121.223 -0.024 0.000 1.989 152 L HA -0.201 4.139 4.340 0.000 0.000 0.211 152 L C 2.297 179.016 176.870 -0.252 0.000 1.071 152 L CA 1.526 56.297 54.840 -0.116 0.000 0.749 152 L CB -0.015 41.915 42.059 -0.215 0.000 0.890 152 L HN 0.421 nan 8.230 nan 0.000 0.431 153 K N -0.587 119.635 120.400 -0.296 0.000 2.152 153 K HA -0.278 4.042 4.320 0.000 0.000 0.206 153 K C 2.083 178.660 176.600 -0.039 0.000 1.048 153 K CA 1.748 57.810 56.287 -0.376 0.000 0.933 153 K CB -0.061 32.173 32.500 -0.443 0.000 0.721 153 K HN 0.101 nan 8.250 nan 0.000 0.447 154 M N 0.364 120.051 119.600 0.146 0.000 2.159 154 M HA -0.109 4.371 4.480 0.000 0.000 0.263 154 M C 1.599 177.989 176.300 0.150 0.000 1.063 154 M CA 1.401 56.814 55.300 0.189 0.000 1.110 154 M CB -0.014 32.646 32.600 0.101 0.000 1.374 154 M HN -0.005 nan 8.290 nan 0.000 0.411 155 V N -0.087 119.904 119.914 0.130 0.000 2.343 155 V HA -0.317 3.803 4.120 0.000 0.000 0.247 155 V C 2.285 178.561 176.094 0.303 0.000 1.051 155 V CA 2.127 64.551 62.300 0.207 0.000 1.036 155 V CB -1.263 30.703 31.823 0.239 0.000 0.654 155 V HN 0.559 nan 8.190 nan 0.000 0.451 156 H N -0.428 118.608 119.070 -0.057 0.000 2.319 156 H HA -0.187 4.369 4.556 0.000 0.000 0.297 156 H C 2.417 177.827 175.328 0.136 0.000 1.097 156 H CA 2.040 58.044 56.048 -0.073 0.000 1.285 156 H CB -0.058 29.532 29.762 -0.287 0.000 1.368 156 H HN 0.350 nan 8.280 nan 0.000 0.495 157 I N 0.732 121.459 120.570 0.261 0.000 2.179 157 I HA -0.286 3.884 4.170 0.000 0.000 0.242 157 I C 2.393 178.763 176.117 0.421 0.000 1.088 157 I CA 0.964 62.452 61.300 0.313 0.000 1.357 157 I CB -0.205 37.952 38.000 0.261 0.000 1.051 157 I HN 0.168 nan 8.210 nan 0.000 0.409 158 L N -0.185 121.224 121.223 0.310 0.000 2.046 158 L HA -0.237 4.103 4.340 0.000 0.000 0.208 158 L C 2.484 179.516 176.870 0.269 0.000 1.077 158 L CA 0.958 55.962 54.840 0.272 0.000 0.747 158 L CB -0.510 41.651 42.059 0.169 0.000 0.896 158 L HN 0.288 nan 8.230 nan 0.000 0.432 159 L N -1.015 120.373 121.223 0.275 0.000 2.093 159 L HA -0.229 4.111 4.340 0.000 0.000 0.208 159 L C 2.480 179.452 176.870 0.169 0.000 1.085 159 L CA 1.844 56.809 54.840 0.208 0.000 0.755 159 L CB -0.954 41.265 42.059 0.266 0.000 0.904 159 L HN 0.251 nan 8.230 nan 0.000 0.435 160 F N -0.496 119.488 119.950 0.057 0.000 2.216 160 F HA -0.264 4.263 4.527 0.000 0.000 0.300 160 F C 1.684 177.320 175.800 -0.274 0.000 1.085 160 F CA 1.346 59.276 58.000 -0.115 0.000 1.326 160 F CB -0.096 38.793 39.000 -0.184 0.000 1.027 160 F HN 0.049 nan 8.300 nan 0.000 0.497 161 Y N 0.909 121.261 120.300 0.086 0.000 2.532 161 Y HA 0.217 4.767 4.550 0.000 0.000 0.283 161 Y C 0.612 176.485 175.900 -0.044 0.000 1.181 161 Y CA -0.337 57.751 58.100 -0.019 0.000 1.256 161 Y CB -0.524 37.980 38.460 0.073 0.000 1.112 161 Y HN 0.000 nan 8.280 nan 0.000 0.521 162 K N -1.075 119.333 120.400 0.013 0.000 3.230 162 K HA -0.197 4.123 4.320 0.000 0.000 0.285 162 K C 0.309 176.930 176.600 0.035 0.000 1.196 162 K CA 0.287 56.573 56.287 -0.002 0.000 0.838 162 K CB -1.704 30.774 32.500 -0.037 0.000 1.262 162 K HN 0.316 nan 8.250 nan 0.000 0.492 163 A N 1.035 123.898 122.820 0.072 0.000 2.483 163 A HA 0.337 4.657 4.320 0.000 0.000 0.238 163 A C 0.562 178.164 177.584 0.030 0.000 1.070 163 A CA 0.159 52.230 52.037 0.056 0.000 0.770 163 A CB 0.418 19.463 19.000 0.075 0.000 1.008 163 A HN 0.242 nan 8.150 nan 0.000 0.497 164 S N 0.205 115.919 115.700 0.023 0.000 2.580 164 S HA 0.351 4.821 4.470 0.000 0.000 0.274 164 S C 1.442 176.045 174.600 0.004 0.000 1.329 164 S CA 0.213 58.420 58.200 0.012 0.000 1.036 164 S CB 1.036 64.250 63.200 0.023 0.000 0.919 164 S HN 0.970 nan 8.310 nan 0.000 0.515 165 T N -1.390 113.155 114.554 -0.014 0.000 3.054 165 T HA 0.198 4.548 4.350 0.000 0.000 0.255 165 T C 0.470 175.150 174.700 -0.033 0.000 1.035 165 T CA -0.200 61.879 62.100 -0.036 0.000 0.941 165 T CB -0.059 68.775 68.868 -0.058 0.000 1.026 165 T HN 0.410 nan 8.240 nan 0.000 0.533 166 N N 1.105 119.805 118.700 0.001 0.000 2.275 166 N HA 0.366 5.106 4.740 0.000 0.000 0.236 166 N C -0.344 175.210 175.510 0.072 0.000 1.154 166 N CA -0.179 52.887 53.050 0.027 0.000 0.866 166 N CB 0.644 39.145 38.487 0.024 0.000 1.093 166 N HN 0.489 nan 8.380 nan 0.000 0.515 167 I N 1.347 121.976 120.570 0.098 0.000 2.588 167 I HA 0.001 4.171 4.170 0.000 0.000 0.283 167 I C 0.633 176.907 176.117 0.261 0.000 1.119 167 I CA 0.155 61.556 61.300 0.168 0.000 1.419 167 I CB 0.643 38.765 38.000 0.203 0.000 1.394 167 I HN -0.182 nan 8.210 nan 0.000 0.562 168 Q N 4.878 124.791 119.800 0.188 0.000 2.271 168 Q HA 0.186 4.526 4.340 0.000 0.000 0.258 168 Q C -0.644 175.411 176.000 0.092 0.000 0.936 168 Q CA -0.926 54.981 55.803 0.173 0.000 0.909 168 Q CB 1.660 30.458 28.738 0.100 0.000 1.253 168 Q HN 0.593 nan 8.270 nan 0.000 0.440 169 D N 0.229 120.658 120.400 0.047 0.000 2.398 169 D HA -0.051 4.589 4.640 0.000 0.000 0.264 169 D C 1.083 177.379 176.300 -0.007 0.000 1.263 169 D CA -0.158 53.797 54.000 -0.076 0.000 1.037 169 D CB 0.144 40.839 40.800 -0.175 0.000 1.101 169 D HN 0.543 nan 8.370 nan 0.000 0.551 170 T N -3.741 110.822 114.554 0.015 0.000 3.072 170 T HA -0.068 4.282 4.350 0.000 0.000 0.266 170 T C 0.934 175.648 174.700 0.022 0.000 1.127 170 T CA 0.779 62.898 62.100 0.031 0.000 1.107 170 T CB -0.452 68.458 68.868 0.071 0.000 0.910 170 T HN 0.507 nan 8.240 nan 0.000 0.513 171 E N 0.756 120.960 120.200 0.006 0.000 2.463 171 E HA 0.386 4.736 4.350 0.000 0.000 0.193 171 E C 1.402 177.968 176.600 -0.056 0.000 1.041 171 E CA 0.003 56.392 56.400 -0.018 0.000 0.879 171 E CB -0.040 29.646 29.700 -0.024 0.000 0.997 171 E HN 0.587 nan 8.360 nan 0.000 0.478 172 G N 1.850 110.625 108.800 -0.041 0.000 2.153 172 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 172 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 172 G C -0.139 174.680 174.900 -0.135 0.000 0.994 172 G CA -0.166 44.903 45.100 -0.053 0.000 0.698 172 G HN 0.185 nan 8.290 nan 0.000 0.521 173 N N 1.173 119.800 118.700 -0.122 0.000 2.499 173 N HA 0.495 5.235 4.740 0.000 0.000 0.281 173 N C 0.838 176.487 175.510 0.232 0.000 1.098 173 N CA 0.715 53.672 53.050 -0.155 0.000 0.979 173 N CB 1.338 39.801 38.487 -0.040 0.000 1.121 173 N HN 0.571 nan 8.380 nan 0.000 0.466 174 T N -1.137 113.661 114.554 0.406 0.000 2.897 174 T HA 0.368 4.718 4.350 0.000 0.000 0.278 174 T C -1.820 172.893 174.700 0.023 0.000 0.981 174 T CA -1.710 60.529 62.100 0.231 0.000 0.973 174 T CB 1.649 70.613 68.868 0.159 0.000 1.092 174 T HN 0.086 nan 8.240 nan 0.000 0.543 175 P HA -0.047 nan 4.420 nan 0.000 0.216 175 P C 1.639 178.905 177.300 -0.056 0.000 1.150 175 P CA 0.325 63.259 63.100 -0.276 0.000 0.837 175 P CB -0.041 31.480 31.700 -0.299 0.000 0.786 176 L N -1.024 120.168 121.223 -0.051 0.000 2.046 176 L HA -0.192 4.148 4.340 0.000 0.000 0.208 176 L C 2.073 178.923 176.870 -0.034 0.000 1.077 176 L CA 2.067 56.870 54.840 -0.063 0.000 0.747 176 L CB -1.478 40.501 42.059 -0.133 0.000 0.896 176 L HN 0.046 nan 8.230 nan 0.000 0.432 177 H N -1.452 117.610 119.070 -0.012 0.000 2.319 177 H HA -0.192 4.365 4.556 0.000 0.000 0.297 177 H C 2.000 177.339 175.328 0.019 0.000 1.097 177 H CA 2.025 58.078 56.048 0.008 0.000 1.285 177 H CB -0.241 29.538 29.762 0.030 0.000 1.368 177 H HN 0.196 nan 8.280 nan 0.000 0.495 178 L N 0.336 121.663 121.223 0.173 0.000 2.046 178 L HA -0.140 4.200 4.340 0.000 0.000 0.208 178 L C 2.598 179.512 176.870 0.074 0.000 1.077 178 L CA 1.814 56.722 54.840 0.112 0.000 0.747 178 L CB -1.298 40.831 42.059 0.117 0.000 0.896 178 L HN 0.351 nan 8.230 nan 0.000 0.432 179 A N -1.602 121.250 122.820 0.054 0.000 1.902 179 A HA -0.232 4.088 4.320 0.000 0.000 0.217 179 A C 2.497 180.102 177.584 0.035 0.000 1.181 179 A CA 1.845 53.907 52.037 0.042 0.000 0.623 179 A CB -1.250 17.772 19.000 0.036 0.000 0.818 179 A HN 0.534 nan 8.150 nan 0.000 0.443 180 C N -0.783 118.534 119.300 0.027 0.000 2.425 180 C HA -0.089 4.371 4.460 0.000 0.000 0.277 180 C C 2.452 177.462 174.990 0.033 0.000 1.280 180 C CA 1.301 60.330 59.018 0.019 0.000 1.744 180 C CB -1.254 26.486 27.740 -0.000 0.000 1.989 180 C HN 0.798 nan 8.230 nan 0.000 0.491 181 D N 0.445 120.876 120.400 0.052 0.000 2.178 181 D HA -0.109 4.531 4.640 0.000 0.000 0.202 181 D C 1.830 178.153 176.300 0.039 0.000 0.974 181 D CA 1.048 55.078 54.000 0.051 0.000 0.841 181 D CB -0.117 40.722 40.800 0.064 0.000 0.953 181 D HN 0.555 nan 8.370 nan 0.000 0.478 182 E N -0.091 120.132 120.200 0.039 0.000 2.465 182 E HA 0.065 4.415 4.350 0.000 0.000 0.195 182 E C -0.365 176.252 176.600 0.028 0.000 1.028 182 E CA -0.003 56.416 56.400 0.033 0.000 0.899 182 E CB 0.389 30.110 29.700 0.036 0.000 1.032 182 E HN 0.346 nan 8.360 nan 0.000 0.468 183 E N 1.059 121.275 120.200 0.027 0.000 2.637 183 E HA -0.184 4.166 4.350 0.000 0.000 0.265 183 E C -0.461 176.154 176.600 0.024 0.000 1.073 183 E CA 0.156 56.569 56.400 0.022 0.000 0.778 183 E CB -0.706 29.006 29.700 0.019 0.000 1.362 183 E HN 0.134 nan 8.360 nan 0.000 0.413 184 R N 0.781 121.299 120.500 0.029 0.000 2.893 184 R HA 0.110 4.450 4.340 0.000 0.000 0.243 184 R C 1.199 177.521 176.300 0.036 0.000 1.481 184 R CA -0.024 56.096 56.100 0.034 0.000 1.250 184 R CB -0.017 30.307 30.300 0.041 0.000 1.213 184 R HN 0.025 nan 8.270 nan 0.000 0.609 185 V N 1.780 121.712 119.914 0.030 0.000 2.255 185 V HA -0.291 3.829 4.120 0.000 0.000 0.247 185 V C 2.225 178.348 176.094 0.048 0.000 1.051 185 V CA 2.023 64.341 62.300 0.031 0.000 1.018 185 V CB -0.208 31.630 31.823 0.024 0.000 0.641 185 V HN 0.554 nan 8.190 nan 0.000 0.445 186 E N 0.357 120.588 120.200 0.052 0.000 2.150 186 E HA -0.233 4.117 4.350 0.000 0.000 0.193 186 E C 1.927 178.605 176.600 0.130 0.000 0.985 186 E CA 1.178 57.626 56.400 0.080 0.000 0.814 186 E CB -0.340 29.393 29.700 0.055 0.000 0.752 186 E HN 0.646 nan 8.360 nan 0.000 0.466 187 E N 1.716 121.982 120.200 0.109 0.000 2.047 187 E HA -0.047 4.303 4.350 0.000 0.000 0.191 187 E C 2.106 178.799 176.600 0.155 0.000 0.987 187 E CA 1.573 58.066 56.400 0.155 0.000 0.799 187 E CB -0.404 29.360 29.700 0.105 0.000 0.752 187 E HN 0.368 nan 8.360 nan 0.000 0.449 188 A N 1.172 124.043 122.820 0.086 0.000 1.902 188 A HA -0.254 4.067 4.320 0.000 0.000 0.217 188 A C 1.895 179.501 177.584 0.036 0.000 1.181 188 A CA 1.746 53.806 52.037 0.039 0.000 0.623 188 A CB -0.347 18.659 19.000 0.011 0.000 0.818 188 A HN 0.092 nan 8.150 nan 0.000 0.443 189 K N -1.646 118.794 120.400 0.067 0.000 2.057 189 K HA -0.084 4.236 4.320 0.000 0.000 0.206 189 K C 1.828 178.472 176.600 0.073 0.000 1.050 189 K CA 1.439 57.760 56.287 0.056 0.000 0.935 189 K CB -0.364 32.176 32.500 0.067 0.000 0.715 189 K HN 0.465 nan 8.250 nan 0.000 0.439 190 F N 2.283 122.235 119.950 0.003 0.000 2.095 190 F HA -0.185 4.342 4.527 0.000 0.000 0.298 190 F C 1.835 177.617 175.800 -0.031 0.000 1.104 190 F CA 1.307 59.300 58.000 -0.012 0.000 1.232 190 F CB -0.346 38.675 39.000 0.034 0.000 0.987 190 F HN -0.106 nan 8.300 nan 0.000 0.475 191 L N -0.706 120.478 121.223 -0.065 0.000 2.012 191 L HA -0.264 4.076 4.340 0.000 0.000 0.210 191 L C 2.406 179.147 176.870 -0.215 0.000 1.073 191 L CA 1.328 56.065 54.840 -0.172 0.000 0.748 191 L CB -0.882 41.153 42.059 -0.039 0.000 0.891 191 L HN 0.020 nan 8.230 nan 0.000 0.431 192 V N -0.890 118.934 119.914 -0.149 0.000 2.343 192 V HA -0.279 3.841 4.120 0.000 0.000 0.247 192 V C 2.480 178.477 176.094 -0.161 0.000 1.051 192 V CA 2.245 64.460 62.300 -0.141 0.000 1.036 192 V CB -0.654 31.102 31.823 -0.111 0.000 0.654 192 V HN 0.471 nan 8.190 nan 0.000 0.451 193 T N -0.628 113.812 114.554 -0.190 0.000 2.929 193 T HA -0.162 4.188 4.350 0.000 0.000 0.271 193 T C 1.529 176.067 174.700 -0.270 0.000 1.085 193 T CA 1.059 63.039 62.100 -0.200 0.000 1.125 193 T CB -0.194 68.560 68.868 -0.189 0.000 0.874 193 T HN 0.433 nan 8.240 nan 0.000 0.494 194 Q N -0.408 119.166 119.800 -0.377 0.000 2.198 194 Q HA 0.355 4.695 4.340 0.000 0.000 0.209 194 Q C 1.450 177.324 176.000 -0.209 0.000 0.848 194 Q CA 0.355 55.949 55.803 -0.350 0.000 0.974 194 Q CB 0.966 29.372 28.738 -0.555 0.000 1.115 194 Q HN 0.594 nan 8.270 nan 0.000 0.494 195 G N 0.493 109.195 108.800 -0.163 0.000 2.184 195 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 195 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 195 G C 0.382 175.226 174.900 -0.092 0.000 0.995 195 G CA -0.155 44.882 45.100 -0.105 0.000 0.651 195 G HN 0.528 nan 8.290 nan 0.000 0.511 196 A N 0.462 123.212 122.820 -0.117 0.000 2.511 196 A HA 0.641 4.961 4.320 0.000 0.000 0.242 196 A C 0.910 178.428 177.584 -0.111 0.000 1.069 196 A CA 1.231 53.207 52.037 -0.102 0.000 0.763 196 A CB 0.552 19.484 19.000 -0.113 0.000 1.001 196 A HN 1.740 nan 8.150 nan 0.000 0.498 197 S N 1.298 116.940 115.700 -0.096 0.000 2.537 197 S HA 0.362 4.832 4.470 0.000 0.000 0.275 197 S C 0.832 175.274 174.600 -0.263 0.000 1.272 197 S CA -0.184 57.943 58.200 -0.122 0.000 1.050 197 S CB 0.039 63.237 63.200 -0.004 0.000 0.961 197 S HN 0.914 nan 8.310 nan 0.000 0.496 198 I N 2.068 122.343 120.570 -0.491 0.000 3.684 198 I HA 0.233 4.403 4.170 0.000 0.000 0.304 198 I C 0.380 176.096 176.117 -0.668 0.000 1.278 198 I CA 0.183 61.146 61.300 -0.562 0.000 1.272 198 I CB -0.326 37.331 38.000 -0.571 0.000 1.029 198 I HN 0.553 nan 8.210 nan 0.000 0.458 199 Y N 1.479 121.750 120.300 -0.049 0.000 2.503 199 Y HA 0.399 4.949 4.550 0.000 0.000 0.278 199 Y C 1.296 177.200 175.900 0.006 0.000 1.111 199 Y CA -0.952 57.136 58.100 -0.019 0.000 1.270 199 Y CB -0.253 38.202 38.460 -0.009 0.000 1.063 199 Y HN 0.051 nan 8.280 nan 0.000 0.548 200 I N 1.962 122.590 120.570 0.097 0.000 2.618 200 I HA -0.023 4.147 4.170 0.000 0.000 0.284 200 I C 0.119 176.363 176.117 0.211 0.000 1.146 200 I CA 0.366 61.755 61.300 0.147 0.000 1.425 200 I CB 0.469 38.559 38.000 0.150 0.000 1.383 200 I HN 0.146 nan 8.210 nan 0.000 0.562 201 E N 5.543 125.855 120.200 0.186 0.000 2.249 201 E HA 0.145 4.495 4.350 0.000 0.000 0.280 201 E C -0.426 176.252 176.600 0.129 0.000 1.016 201 E CA -0.712 55.803 56.400 0.191 0.000 0.830 201 E CB 1.075 30.843 29.700 0.113 0.000 1.081 201 E HN 0.567 nan 8.360 nan 0.000 0.395 202 N N 2.129 120.852 118.700 0.038 0.000 2.385 202 N HA 0.049 4.789 4.740 0.000 0.000 0.291 202 N C 0.564 176.044 175.510 -0.049 0.000 1.298 202 N CA -0.308 52.650 53.050 -0.153 0.000 0.955 202 N CB 0.338 38.587 38.487 -0.396 0.000 1.096 202 N HN 0.156 nan 8.380 nan 0.000 0.543 203 K N -0.286 120.078 120.400 -0.059 0.000 2.288 203 K HA 0.006 4.326 4.320 0.000 0.000 0.201 203 K C 0.555 177.150 176.600 -0.009 0.000 1.048 203 K CA 0.786 57.060 56.287 -0.021 0.000 0.956 203 K CB -0.134 32.355 32.500 -0.017 0.000 0.746 203 K HN 0.638 nan 8.250 nan 0.000 0.461 204 E N 1.005 121.198 120.200 -0.013 0.000 2.403 204 E HA -0.070 4.280 4.350 0.000 0.000 0.187 204 E C -0.180 176.431 176.600 0.018 0.000 1.073 204 E CA -0.067 56.334 56.400 0.003 0.000 0.888 204 E CB 0.075 29.777 29.700 0.003 0.000 1.035 204 E HN 0.185 nan 8.360 nan 0.000 0.471 205 E N 1.026 121.240 120.200 0.024 0.000 3.070 205 E HA -0.233 4.117 4.350 0.000 0.000 0.285 205 E C -1.178 175.459 176.600 0.062 0.000 0.972 205 E CA 1.000 57.425 56.400 0.041 0.000 0.915 205 E CB -1.546 28.174 29.700 0.034 0.000 1.466 205 E HN 0.121 nan 8.360 nan 0.000 0.432 206 K N 0.939 121.386 120.400 0.078 0.000 2.206 206 K HA 0.449 4.770 4.320 0.000 0.000 0.264 206 K C 0.263 176.992 176.600 0.215 0.000 0.967 206 K CA -0.224 56.131 56.287 0.114 0.000 0.844 206 K CB 1.539 34.099 32.500 0.100 0.000 1.099 206 K HN 0.305 nan 8.250 nan 0.000 0.441 207 T N -0.617 114.025 114.554 0.146 0.000 2.754 207 T HA 0.145 4.495 4.350 0.000 0.000 0.286 207 T C -1.862 172.810 174.700 -0.047 0.000 0.997 207 T CA -1.561 60.588 62.100 0.081 0.000 0.982 207 T CB 0.759 69.622 68.868 -0.008 0.000 1.027 207 T HN 0.191 nan 8.240 nan 0.000 0.529 208 P HA -0.002 nan 4.420 nan 0.000 0.218 208 P C 1.551 178.778 177.300 -0.121 0.000 1.149 208 P CA 0.370 63.285 63.100 -0.307 0.000 0.817 208 P CB -0.077 31.364 31.700 -0.431 0.000 0.785 209 L N -0.471 120.677 121.223 -0.126 0.000 2.046 209 L HA -0.179 4.161 4.340 0.000 0.000 0.208 209 L C 2.320 179.176 176.870 -0.023 0.000 1.077 209 L CA 1.881 56.677 54.840 -0.072 0.000 0.747 209 L CB -1.745 40.266 42.059 -0.080 0.000 0.896 209 L HN 0.053 nan 8.230 nan 0.000 0.432 210 Q N -1.544 118.256 119.800 -0.000 0.000 2.297 210 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 210 Q C 2.185 178.205 176.000 0.034 0.000 0.962 210 Q CA 0.808 56.625 55.803 0.023 0.000 0.879 210 Q CB 0.054 28.816 28.738 0.040 0.000 0.947 210 Q HN 0.356 nan 8.270 nan 0.000 0.462 211 V N 0.675 120.615 119.914 0.044 0.000 2.488 211 V HA -0.029 4.091 4.120 0.000 0.000 0.246 211 V C 1.049 177.162 176.094 0.031 0.000 1.046 211 V CA 0.756 63.090 62.300 0.057 0.000 1.053 211 V CB -0.400 31.486 31.823 0.106 0.000 0.679 211 V HN 0.262 nan 8.190 nan 0.000 0.458 212 A N 0.369 123.196 122.820 0.011 0.000 2.386 212 A HA 0.376 4.696 4.320 0.000 0.000 0.248 212 A C 0.342 177.930 177.584 0.007 0.000 1.082 212 A CA -0.182 51.858 52.037 0.004 0.000 0.789 212 A CB 0.145 19.138 19.000 -0.013 0.000 1.025 212 A HN 0.250 nan 8.150 nan 0.000 0.490 213 K N 0.579 120.984 120.400 0.008 0.000 2.230 213 K HA 0.318 4.638 4.320 0.000 0.000 0.253 213 K C 1.593 178.195 176.600 0.004 0.000 1.008 213 K CA 0.678 56.970 56.287 0.008 0.000 0.910 213 K CB 0.173 32.678 32.500 0.009 0.000 0.994 213 K HN 0.702 nan 8.250 nan 0.000 0.495 214 G N 0.322 109.125 108.800 0.004 0.000 2.422 214 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 214 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 214 G C 1.390 176.290 174.900 0.000 0.000 1.140 214 G CA 0.924 46.025 45.100 0.002 0.000 0.775 214 G HN 0.646 nan 8.290 nan 0.000 0.545 215 G N 0.645 109.446 108.800 0.002 0.000 2.418 215 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 215 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 215 G C 1.678 176.577 174.900 -0.001 0.000 1.158 215 G CA 0.701 45.802 45.100 0.002 0.000 0.771 215 G HN 0.385 nan 8.290 nan 0.000 0.545 216 L N 0.581 121.803 121.223 -0.001 0.000 2.023 216 L HA 0.057 4.397 4.340 0.000 0.000 0.205 216 L C 3.005 179.867 176.870 -0.014 0.000 1.073 216 L CA 1.591 56.428 54.840 -0.004 0.000 0.745 216 L CB -0.825 41.233 42.059 -0.002 0.000 0.900 216 L HN 0.323 nan 8.230 nan 0.000 0.435 217 G N 0.124 108.915 108.800 -0.015 0.000 2.469 217 G HA2 -0.303 3.658 3.960 0.000 0.000 0.220 217 G HA3 -0.303 3.658 3.960 0.000 0.000 0.220 217 G C 1.615 176.500 174.900 -0.024 0.000 1.136 217 G CA 0.908 45.993 45.100 -0.026 0.000 0.759 217 G HN 0.361 nan 8.290 nan 0.000 0.562 218 L N -0.220 120.994 121.223 -0.014 0.000 2.056 218 L HA 0.038 4.378 4.340 0.000 0.000 0.207 218 L C 2.888 179.750 176.870 -0.013 0.000 1.078 218 L CA 0.701 55.535 54.840 -0.011 0.000 0.749 218 L CB -0.220 41.836 42.059 -0.004 0.000 0.901 218 L HN 0.235 nan 8.230 nan 0.000 0.433 219 I N -0.339 120.224 120.570 -0.012 0.000 2.179 219 I HA -0.356 3.814 4.170 0.000 0.000 0.242 219 I C 2.374 178.477 176.117 -0.022 0.000 1.088 219 I CA 1.361 62.655 61.300 -0.011 0.000 1.357 219 I CB -0.182 37.815 38.000 -0.005 0.000 1.051 219 I HN 0.231 nan 8.210 nan 0.000 0.409 220 L N 0.072 121.275 121.223 -0.033 0.000 2.083 220 L HA -0.203 4.137 4.340 0.000 0.000 0.209 220 L C 2.637 179.467 176.870 -0.066 0.000 1.083 220 L CA 0.974 55.781 54.840 -0.056 0.000 0.752 220 L CB -0.728 41.286 42.059 -0.074 0.000 0.899 220 L HN 0.202 nan 8.230 nan 0.000 0.433 221 K N 0.467 120.833 120.400 -0.056 0.000 2.032 221 K HA -0.182 4.138 4.320 0.000 0.000 0.209 221 K C 2.283 178.867 176.600 -0.028 0.000 1.048 221 K CA 1.433 57.692 56.287 -0.047 0.000 0.927 221 K CB -0.225 32.260 32.500 -0.025 0.000 0.712 221 K HN 0.124 nan 8.250 nan 0.000 0.441 222 R N 0.556 121.044 120.500 -0.020 0.000 2.070 222 R HA -0.065 4.275 4.340 0.000 0.000 0.232 222 R C 2.542 178.833 176.300 -0.015 0.000 1.138 222 R CA 1.199 57.292 56.100 -0.011 0.000 0.936 222 R CB -0.853 29.442 30.300 -0.008 0.000 0.839 222 R HN 0.246 nan 8.270 nan 0.000 0.429 223 L N 0.180 121.389 121.223 -0.023 0.000 2.043 223 L HA -0.240 4.100 4.340 0.000 0.000 0.212 223 L C 2.658 179.507 176.870 -0.035 0.000 1.075 223 L CA 1.621 56.444 54.840 -0.029 0.000 0.752 223 L CB -0.647 41.391 42.059 -0.036 0.000 0.891 223 L HN 0.245 nan 8.230 nan 0.000 0.432 224 A N -0.139 122.653 122.820 -0.047 0.000 1.902 224 A HA -0.227 4.093 4.320 0.000 0.000 0.217 224 A C 2.123 179.707 177.584 0.000 0.000 1.181 224 A CA 1.792 53.803 52.037 -0.043 0.000 0.623 224 A CB -0.425 18.520 19.000 -0.092 0.000 0.818 224 A HN 0.491 nan 8.150 nan 0.000 0.443 225 E N -0.562 119.643 120.200 0.008 0.000 2.150 225 E HA -0.045 4.305 4.350 0.000 0.000 0.193 225 E C 2.130 178.736 176.600 0.009 0.000 0.985 225 E CA 0.557 56.971 56.400 0.023 0.000 0.814 225 E CB -0.375 29.338 29.700 0.022 0.000 0.752 225 E HN 0.600 nan 8.360 nan 0.000 0.466 226 G N 1.989 110.788 108.800 -0.002 0.000 2.514 226 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 226 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 226 G C 1.416 176.312 174.900 -0.008 0.000 1.198 226 G CA 0.777 45.874 45.100 -0.006 0.000 0.780 226 G HN 0.131 nan 8.290 nan 0.000 0.565 227 E N 0.755 120.947 120.200 -0.014 0.000 2.085 227 E HA -0.129 4.221 4.350 0.000 0.000 0.194 227 E C 2.380 178.977 176.600 -0.005 0.000 0.994 227 E CA 1.093 57.482 56.400 -0.017 0.000 0.801 227 E CB -0.300 29.381 29.700 -0.031 0.000 0.743 227 E HN 0.634 nan 8.360 nan 0.000 0.453 228 E N 0.375 120.581 120.200 0.011 0.000 2.268 228 E HA -0.083 4.267 4.350 0.000 0.000 0.195 228 E C 1.898 178.504 176.600 0.009 0.000 0.995 228 E CA 0.693 57.105 56.400 0.020 0.000 0.836 228 E CB 0.034 29.761 29.700 0.045 0.000 0.763 228 E HN 0.193 nan 8.360 nan 0.000 0.491 229 A N 1.143 123.966 122.820 0.005 0.000 1.874 229 A HA -0.036 4.284 4.320 0.000 0.000 0.214 229 A C 1.688 179.270 177.584 -0.003 0.000 1.189 229 A CA 1.016 53.054 52.037 0.001 0.000 0.615 229 A CB -0.077 18.924 19.000 0.001 0.000 0.830 229 A HN 0.267 nan 8.150 nan 0.000 0.443 230 S N -2.287 113.409 115.700 -0.006 0.000 2.768 230 S HA 0.729 5.199 4.470 0.000 0.000 0.300 230 S C 0.281 174.874 174.600 -0.012 0.000 1.122 230 S CA 0.067 58.262 58.200 -0.009 0.000 0.995 230 S CB 0.685 63.879 63.200 -0.010 0.000 1.195 230 S HN 0.647 nan 8.310 nan 0.000 0.547 231 M N 0.000 119.591 119.600 -0.014 0.000 2.572 231 M HA 0.000 4.480 4.480 0.000 0.000 0.227 231 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 231 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 231 M HN 0.000 nan 8.290 nan 0.000 0.411