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 1fnt_1_h DATA FIRST_RESID 6 DATA SEQUENCE AALIQNLRDS YTETSSFAVI EEWAAGTLQE IEGIAKAAAE AHGVIRNSTY DATA SEQUENCE GRAQAEKSPE QLLGVLQRYQ DLCHNVYCQA ETIRTVIAIR IPEHKEEDNL DATA SEQUENCE GVAVQHAVLK IIDELEIKTL GSGEKSGSGG APTPIGMYAL REXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SPSLLLELRQ IDADFMLKVE LATTHLSTMV DATA SEQUENCE RAVINAYLLN WKKLIQPRTG TDHMVS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.592 177.584 0.013 0.000 1.274 6 A CA 0.000 52.043 52.037 0.010 0.000 0.836 6 A CB 0.000 19.005 19.000 0.009 0.000 0.831 7 A N 0.474 123.301 122.820 0.013 0.000 1.841 7 A HA 0.111 4.431 4.320 0.000 0.000 0.214 7 A C 1.990 179.586 177.584 0.019 0.000 1.195 7 A CA 1.659 53.705 52.037 0.015 0.000 0.611 7 A CB -0.788 18.220 19.000 0.013 0.000 0.835 7 A HN 0.592 nan 8.150 nan 0.000 0.443 8 L N -0.255 120.980 121.223 0.019 0.000 2.083 8 L HA -0.180 4.160 4.340 0.000 0.000 0.209 8 L C 2.495 179.382 176.870 0.028 0.000 1.083 8 L CA 1.209 56.063 54.840 0.024 0.000 0.752 8 L CB -0.416 41.656 42.059 0.021 0.000 0.899 8 L HN 0.442 nan 8.230 nan 0.000 0.433 9 I N -0.692 119.891 120.570 0.020 0.000 2.194 9 I HA -0.370 3.800 4.170 0.000 0.000 0.246 9 I C 2.495 178.627 176.117 0.026 0.000 1.093 9 I CA 1.465 62.776 61.300 0.017 0.000 1.355 9 I CB -0.401 37.605 38.000 0.011 0.000 1.046 9 I HN 0.408 nan 8.210 nan 0.000 0.413 10 Q N 0.459 120.277 119.800 0.029 0.000 2.172 10 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 10 Q C 1.929 177.960 176.000 0.053 0.000 0.964 10 Q CA 1.009 56.833 55.803 0.036 0.000 0.855 10 Q CB -0.166 28.590 28.738 0.029 0.000 0.918 10 Q HN 0.572 nan 8.270 nan 0.000 0.444 11 N N 0.939 119.671 118.700 0.054 0.000 2.149 11 N HA -0.136 4.604 4.740 0.000 0.000 0.188 11 N C 1.881 177.459 175.510 0.113 0.000 1.019 11 N CA 1.038 54.129 53.050 0.067 0.000 0.857 11 N CB -0.312 38.208 38.487 0.055 0.000 0.997 11 N HN 0.259 nan 8.380 nan 0.000 0.426 12 L N 0.430 121.727 121.223 0.124 0.000 2.023 12 L HA 0.021 4.361 4.340 0.000 0.000 0.205 12 L C 2.555 179.585 176.870 0.267 0.000 1.073 12 L CA 0.852 55.821 54.840 0.214 0.000 0.745 12 L CB -0.518 41.585 42.059 0.074 0.000 0.900 12 L HN 0.098 nan 8.230 nan 0.000 0.435 13 R N 0.236 120.806 120.500 0.118 0.000 2.170 13 R HA -0.206 4.134 4.340 0.000 0.000 0.242 13 R C 1.847 178.241 176.300 0.156 0.000 1.145 13 R CA 1.632 57.798 56.100 0.109 0.000 0.984 13 R CB -0.181 30.152 30.300 0.056 0.000 0.869 13 R HN 0.414 nan 8.270 nan 0.000 0.455 14 D N -0.397 120.085 120.400 0.138 0.000 2.107 14 D HA -0.094 4.546 4.640 0.000 0.000 0.204 14 D C 1.719 178.078 176.300 0.099 0.000 0.978 14 D CA 1.855 55.917 54.000 0.104 0.000 0.852 14 D CB -0.087 40.756 40.800 0.071 0.000 1.008 14 D HN 0.271 nan 8.370 nan 0.000 0.458 15 S N -0.641 115.111 115.700 0.088 0.000 2.493 15 S HA -0.180 4.290 4.470 0.000 0.000 0.243 15 S C 1.932 176.425 174.600 -0.177 0.000 0.991 15 S CA 0.717 58.897 58.200 -0.033 0.000 0.957 15 S CB -0.629 62.531 63.200 -0.065 0.000 0.756 15 S HN 0.298 nan 8.310 nan 0.000 0.521 16 Y N 2.667 122.982 120.300 0.025 0.000 2.262 16 Y HA 0.021 4.571 4.550 0.000 0.000 0.295 16 Y C 3.199 179.119 175.900 0.033 0.000 1.121 16 Y CA 1.382 59.498 58.100 0.026 0.000 1.144 16 Y CB -0.921 37.552 38.460 0.022 0.000 1.043 16 Y HN 0.473 nan 8.280 nan 0.000 0.528 17 T N -2.211 112.439 114.554 0.160 0.000 2.962 17 T HA -0.103 4.247 4.350 0.000 0.000 0.270 17 T C 1.371 176.115 174.700 0.073 0.000 1.088 17 T CA 1.122 63.290 62.100 0.113 0.000 1.127 17 T CB -0.118 68.812 68.868 0.105 0.000 0.883 17 T HN 0.150 nan 8.240 nan 0.000 0.493 18 E N 2.082 122.307 120.200 0.041 0.000 2.482 18 E HA 0.005 4.355 4.350 0.000 0.000 0.196 18 E C 0.797 177.396 176.600 -0.003 0.000 1.047 18 E CA 0.745 57.156 56.400 0.018 0.000 0.869 18 E CB -0.113 29.587 29.700 0.000 0.000 0.836 18 E HN 0.817 nan 8.360 nan 0.000 0.520 19 T N -0.944 113.599 114.554 -0.018 0.000 3.514 19 T HA 0.445 4.795 4.350 0.000 0.000 0.259 19 T C -0.338 174.374 174.700 0.020 0.000 1.466 19 T CA -0.608 61.477 62.100 -0.025 0.000 1.562 19 T CB -0.199 68.613 68.868 -0.093 0.000 0.924 19 T HN -0.011 nan 8.240 nan 0.000 0.678 20 S N -0.310 115.422 115.700 0.054 0.000 2.785 20 S HA 0.586 5.056 4.470 0.000 0.000 0.286 20 S C -0.767 173.901 174.600 0.114 0.000 0.918 20 S CA -0.567 57.688 58.200 0.092 0.000 0.866 20 S CB 0.311 63.567 63.200 0.093 0.000 1.087 20 S HN 1.561 nan 8.310 nan 0.000 0.472 21 S N 1.039 116.828 115.700 0.147 0.000 2.660 21 S HA 0.582 5.052 4.470 0.000 0.000 0.264 21 S C 0.100 174.852 174.600 0.253 0.000 1.131 21 S CA -0.455 57.860 58.200 0.192 0.000 0.846 21 S CB -0.129 63.169 63.200 0.164 0.000 1.151 21 S HN 1.715 nan 8.310 nan 0.000 0.486 22 F N 2.079 122.113 119.950 0.140 0.000 2.161 22 F HA 0.058 4.585 4.527 0.000 0.000 0.300 22 F C 2.439 178.268 175.800 0.050 0.000 1.089 22 F CA 2.151 60.230 58.000 0.131 0.000 1.282 22 F CB -0.948 38.101 39.000 0.082 0.000 1.010 22 F HN 0.809 nan 8.300 nan 0.000 0.485 23 A N -0.016 122.824 122.820 0.034 0.000 1.917 23 A HA -0.163 4.157 4.320 0.000 0.000 0.219 23 A C 2.316 179.796 177.584 -0.173 0.000 1.182 23 A CA 2.321 54.284 52.037 -0.124 0.000 0.633 23 A CB -1.388 17.607 19.000 -0.009 0.000 0.819 23 A HN 0.302 nan 8.150 nan 0.000 0.448 24 V N 0.574 120.465 119.914 -0.039 0.000 2.255 24 V HA -0.190 3.930 4.120 0.000 0.000 0.243 24 V C 2.381 178.472 176.094 -0.005 0.000 1.038 24 V CA 1.610 63.914 62.300 0.008 0.000 1.008 24 V CB -0.724 31.217 31.823 0.197 0.000 0.645 24 V HN 0.518 nan 8.190 nan 0.000 0.449 25 I N 0.008 120.684 120.570 0.176 0.000 2.335 25 I HA -0.176 3.994 4.170 0.000 0.000 0.251 25 I C 2.538 178.554 176.117 -0.167 0.000 1.129 25 I CA 1.283 62.746 61.300 0.272 0.000 1.402 25 I CB -1.413 36.687 38.000 0.166 0.000 1.069 25 I HN 0.392 nan 8.210 nan 0.000 0.424 26 E N 1.111 121.047 120.200 -0.441 0.000 2.160 26 E HA -0.213 4.137 4.350 0.000 0.000 0.195 26 E C 1.938 178.265 176.600 -0.456 0.000 0.991 26 E CA 0.993 57.037 56.400 -0.593 0.000 0.810 26 E CB 0.034 29.217 29.700 -0.861 0.000 0.742 26 E HN 0.599 nan 8.360 nan 0.000 0.466 27 E N -1.141 118.732 120.200 -0.546 0.000 2.285 27 E HA -0.132 4.219 4.350 0.000 0.000 0.194 27 E C 1.780 177.974 176.600 -0.677 0.000 0.997 27 E CA 0.348 56.371 56.400 -0.627 0.000 0.845 27 E CB -0.058 29.201 29.700 -0.735 0.000 0.782 27 E HN 0.385 nan 8.360 nan 0.000 0.491 28 W N 1.042 122.204 121.300 -0.229 0.000 2.480 28 W HA 0.068 4.728 4.660 0.000 0.000 0.299 28 W C 2.596 178.988 176.519 -0.211 0.000 1.187 28 W CA 0.543 57.766 57.345 -0.204 0.000 1.347 28 W CB -0.402 28.922 29.460 -0.226 0.000 1.121 28 W HN 0.001 nan 8.180 nan 0.000 0.533 29 A N 1.062 123.837 122.820 -0.076 0.000 1.865 29 A HA -0.124 4.196 4.320 0.000 0.000 0.217 29 A C 2.111 179.634 177.584 -0.102 0.000 1.191 29 A CA 2.753 54.716 52.037 -0.122 0.000 0.623 29 A CB -1.375 17.498 19.000 -0.211 0.000 0.826 29 A HN 0.207 nan 8.150 nan 0.000 0.444 30 A N -0.686 122.038 122.820 -0.160 0.000 1.902 30 A HA 0.145 4.465 4.320 0.000 0.000 0.217 30 A C 2.431 179.940 177.584 -0.125 0.000 1.181 30 A CA 1.985 53.935 52.037 -0.144 0.000 0.623 30 A CB -1.409 17.479 19.000 -0.188 0.000 0.818 30 A HN 0.743 nan 8.150 nan 0.000 0.443 31 G N -0.564 108.139 108.800 -0.160 0.000 2.421 31 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 31 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 31 G C 1.566 176.439 174.900 -0.044 0.000 1.171 31 G CA 1.793 46.818 45.100 -0.125 0.000 0.775 31 G HN 0.804 nan 8.290 nan 0.000 0.543 32 T N -1.009 113.543 114.554 -0.003 0.000 3.317 32 T HA 0.311 4.662 4.350 0.000 0.000 0.250 32 T C 1.847 176.546 174.700 -0.001 0.000 1.106 32 T CA 0.463 62.574 62.100 0.019 0.000 0.986 32 T CB 0.139 69.036 68.868 0.048 0.000 1.010 32 T HN 0.229 nan 8.240 nan 0.000 0.560 33 L N -0.221 120.990 121.223 -0.021 0.000 2.185 33 L HA 0.196 4.536 4.340 0.000 0.000 0.198 33 L C 2.761 179.623 176.870 -0.014 0.000 1.079 33 L CA 0.547 55.376 54.840 -0.019 0.000 0.780 33 L CB -0.318 41.722 42.059 -0.033 0.000 0.955 33 L HN 0.213 nan 8.230 nan 0.000 0.462 34 Q N 0.162 119.948 119.800 -0.023 0.000 2.187 34 Q HA -0.242 4.098 4.340 0.000 0.000 0.199 34 Q C 1.817 177.811 176.000 -0.011 0.000 0.957 34 Q CA 1.478 57.270 55.803 -0.019 0.000 0.857 34 Q CB -0.329 28.392 28.738 -0.028 0.000 0.929 34 Q HN 0.653 nan 8.270 nan 0.000 0.453 35 E N 0.936 121.130 120.200 -0.010 0.000 2.396 35 E HA -0.152 4.198 4.350 0.000 0.000 0.200 35 E C 1.795 178.399 176.600 0.008 0.000 1.023 35 E CA 0.463 56.863 56.400 0.000 0.000 0.857 35 E CB -0.232 29.471 29.700 0.006 0.000 0.775 35 E HN 0.548 nan 8.360 nan 0.000 0.525 36 I N 0.979 121.553 120.570 0.007 0.000 2.567 36 I HA -0.212 3.958 4.170 0.000 0.000 0.257 36 I C 2.241 178.365 176.117 0.013 0.000 1.184 36 I CA 0.712 62.020 61.300 0.013 0.000 1.451 36 I CB -0.208 37.800 38.000 0.013 0.000 1.089 36 I HN 0.055 nan 8.210 nan 0.000 0.441 37 E N 0.929 121.133 120.200 0.006 0.000 2.085 37 E HA -0.185 4.165 4.350 0.000 0.000 0.194 37 E C 2.268 178.872 176.600 0.007 0.000 0.994 37 E CA 1.456 57.858 56.400 0.004 0.000 0.801 37 E CB -0.460 29.239 29.700 -0.001 0.000 0.743 37 E HN 0.550 nan 8.360 nan 0.000 0.453 38 G N 0.827 109.633 108.800 0.010 0.000 2.479 38 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 38 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 38 G C 1.611 176.527 174.900 0.026 0.000 1.115 38 G CA 0.609 45.718 45.100 0.016 0.000 0.757 38 G HN 0.221 nan 8.290 nan 0.000 0.560 39 I N 0.284 120.871 120.570 0.029 0.000 2.810 39 I HA 0.158 4.328 4.170 0.000 0.000 0.262 39 I C 2.974 179.116 176.117 0.042 0.000 1.131 39 I CA 0.614 61.942 61.300 0.047 0.000 1.453 39 I CB -0.130 37.898 38.000 0.047 0.000 1.161 39 I HN 0.103 nan 8.210 nan 0.000 0.444 40 A N 1.051 123.885 122.820 0.023 0.000 2.186 40 A HA -0.138 4.182 4.320 0.000 0.000 0.219 40 A C 2.227 179.798 177.584 -0.021 0.000 1.159 40 A CA 1.435 53.476 52.037 0.006 0.000 0.680 40 A CB -0.286 18.716 19.000 0.003 0.000 0.787 40 A HN 0.229 nan 8.150 nan 0.000 0.467 41 K N -0.855 119.540 120.400 -0.009 0.000 2.121 41 K HA 0.204 4.524 4.320 0.000 0.000 0.203 41 K C 2.215 178.808 176.600 -0.011 0.000 1.041 41 K CA 0.999 57.274 56.287 -0.020 0.000 0.969 41 K CB -0.771 31.728 32.500 -0.002 0.000 0.799 41 K HN 0.341 nan 8.250 nan 0.000 0.456 42 A N 1.799 124.639 122.820 0.035 0.000 2.194 42 A HA -0.119 4.201 4.320 0.000 0.000 0.220 42 A C 2.096 179.732 177.584 0.086 0.000 1.162 42 A CA 1.892 53.977 52.037 0.081 0.000 0.674 42 A CB -0.465 18.617 19.000 0.137 0.000 0.789 42 A HN 0.335 nan 8.150 nan 0.000 0.470 43 A N -0.163 122.675 122.820 0.029 0.000 1.858 43 A HA 0.352 4.672 4.320 0.000 0.000 0.215 43 A C 2.474 179.829 177.584 -0.383 0.000 1.320 43 A CA 1.469 53.510 52.037 0.007 0.000 0.601 43 A CB -1.466 17.523 19.000 -0.018 0.000 0.976 43 A HN 1.241 nan 8.150 nan 0.000 0.470 44 A N -0.190 122.270 122.820 -0.600 0.000 2.067 44 A HA -0.304 4.016 4.320 0.000 0.000 0.224 44 A C 1.799 179.242 177.584 -0.235 0.000 1.172 44 A CA 2.304 53.987 52.037 -0.590 0.000 0.662 44 A CB -0.799 18.038 19.000 -0.272 0.000 0.814 44 A HN 0.723 nan 8.150 nan 0.000 0.468 45 E N -0.690 119.454 120.200 -0.094 0.000 2.028 45 E HA -0.013 4.337 4.350 0.000 0.000 0.190 45 E C 2.358 179.004 176.600 0.075 0.000 0.984 45 E CA 0.894 57.298 56.400 0.007 0.000 0.800 45 E CB -0.299 29.414 29.700 0.023 0.000 0.758 45 E HN 0.631 nan 8.360 nan 0.000 0.448 46 A N 1.102 124.006 122.820 0.141 0.000 2.070 46 A HA -0.183 4.137 4.320 0.000 0.000 0.220 46 A C 1.551 179.273 177.584 0.231 0.000 1.159 46 A CA 1.413 53.554 52.037 0.174 0.000 0.656 46 A CB -0.613 18.487 19.000 0.167 0.000 0.800 46 A HN 0.201 nan 8.150 nan 0.000 0.453 47 H N -0.447 118.635 119.070 0.021 0.000 2.284 47 H HA 0.032 4.588 4.556 0.000 0.000 0.304 47 H C 2.444 177.785 175.328 0.021 0.000 1.069 47 H CA 1.025 57.085 56.048 0.020 0.000 1.327 47 H CB -1.128 28.647 29.762 0.021 0.000 1.387 47 H HN 0.393 nan 8.280 nan 0.000 0.498 48 G N 0.440 109.342 108.800 0.169 0.000 2.475 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 48 G C 1.714 176.659 174.900 0.076 0.000 1.125 48 G CA 1.488 46.644 45.100 0.093 0.000 0.755 48 G HN 0.333 nan 8.290 nan 0.000 0.565 49 V N 1.031 120.992 119.914 0.079 0.000 2.548 49 V HA -0.028 4.092 4.120 0.000 0.000 0.249 49 V C 2.672 178.795 176.094 0.047 0.000 1.055 49 V CA 1.009 63.343 62.300 0.057 0.000 1.065 49 V CB -0.242 31.613 31.823 0.053 0.000 0.681 49 V HN 0.416 nan 8.190 nan 0.000 0.462 50 I N -0.281 120.317 120.570 0.047 0.000 2.493 50 I HA -0.181 3.989 4.170 0.000 0.000 0.254 50 I C 2.658 178.793 176.117 0.030 0.000 1.160 50 I CA 1.225 62.540 61.300 0.024 0.000 1.445 50 I CB -0.448 37.552 38.000 -0.000 0.000 1.086 50 I HN 0.240 nan 8.210 nan 0.000 0.433 51 R N 0.954 121.483 120.500 0.048 0.000 2.115 51 R HA -0.085 4.255 4.340 0.000 0.000 0.230 51 R C 1.866 178.211 176.300 0.076 0.000 1.111 51 R CA 1.132 57.271 56.100 0.065 0.000 0.976 51 R CB -0.245 30.096 30.300 0.068 0.000 0.870 51 R HN 0.495 nan 8.270 nan 0.000 0.445 52 N N -0.158 118.577 118.700 0.058 0.000 2.300 52 N HA -0.040 4.700 4.740 0.000 0.000 0.179 52 N C 1.485 177.016 175.510 0.034 0.000 1.016 52 N CA 0.958 54.042 53.050 0.056 0.000 0.876 52 N CB 0.023 38.535 38.487 0.042 0.000 0.979 52 N HN 0.032 nan 8.380 nan 0.000 0.432 53 S N 0.196 115.905 115.700 0.014 0.000 2.388 53 S HA -0.003 4.467 4.470 0.000 0.000 0.223 53 S C 1.996 176.559 174.600 -0.061 0.000 1.034 53 S CA 0.775 58.965 58.200 -0.016 0.000 0.963 53 S CB -0.244 62.951 63.200 -0.008 0.000 0.827 53 S HN 0.304 nan 8.310 nan 0.000 0.481 54 T N 0.253 114.781 114.554 -0.042 0.000 2.833 54 T HA -0.033 4.317 4.350 0.000 0.000 0.269 54 T C -0.332 174.226 174.700 -0.236 0.000 1.054 54 T CA 1.195 63.239 62.100 -0.093 0.000 1.135 54 T CB -0.153 68.716 68.868 0.002 0.000 0.869 54 T HN 0.317 nan 8.240 nan 0.000 0.466 55 Y N 0.067 120.373 120.300 0.009 0.000 2.541 55 Y HA 0.524 5.074 4.550 0.000 0.000 0.350 55 Y C 0.230 176.135 175.900 0.008 0.000 1.075 55 Y CA -1.181 56.924 58.100 0.008 0.000 1.302 55 Y CB 1.383 39.848 38.460 0.007 0.000 1.094 55 Y HN 0.002 nan 8.280 nan 0.000 0.579 56 G N 3.019 111.868 108.800 0.082 0.000 4.132 56 G HA2 0.104 4.064 3.960 0.000 0.000 0.269 56 G HA3 0.104 4.064 3.960 0.000 0.000 0.269 56 G C -0.931 173.982 174.900 0.022 0.000 2.594 56 G CA -0.954 44.192 45.100 0.078 0.000 0.600 56 G HN 0.390 nan 8.290 nan 0.000 0.341 57 R N 1.725 122.261 120.500 0.061 0.000 2.549 57 R HA 0.346 4.686 4.340 0.000 0.000 0.336 57 R C 1.234 177.540 176.300 0.010 0.000 0.891 57 R CA 1.035 57.147 56.100 0.019 0.000 1.102 57 R CB -0.112 30.257 30.300 0.115 0.000 0.899 57 R HN 1.660 nan 8.270 nan 0.000 0.407 58 A N 2.681 125.490 122.820 -0.018 0.000 6.458 58 A HA -0.273 4.047 4.320 0.000 0.000 0.279 58 A C 0.055 177.638 177.584 -0.001 0.000 2.024 58 A CA 1.397 53.428 52.037 -0.010 0.000 0.770 58 A CB -0.523 18.476 19.000 -0.002 0.000 1.107 58 A HN 0.888 nan 8.150 nan 0.000 0.396 59 Q N -3.385 116.415 119.800 0.000 0.000 3.025 59 Q HA 0.499 4.839 4.340 0.000 0.000 0.333 59 Q C -0.639 175.363 176.000 0.003 0.000 0.808 59 Q CA 0.146 55.951 55.803 0.003 0.000 0.927 59 Q CB 0.264 29.003 28.738 0.001 0.000 1.413 59 Q HN 2.377 nan 8.270 nan 0.000 0.486 60 A N 0.953 123.775 122.820 0.004 0.000 2.610 60 A HA 0.372 4.692 4.320 0.000 0.000 0.291 60 A C -0.059 177.529 177.584 0.006 0.000 1.116 60 A CA 0.876 52.916 52.037 0.005 0.000 0.963 60 A CB 0.362 19.365 19.000 0.005 0.000 1.220 60 A HN 0.561 nan 8.150 nan 0.000 0.530 61 E N 0.314 120.517 120.200 0.005 0.000 9.129 61 E HA -0.211 4.139 4.350 0.000 0.000 0.468 61 E C -0.949 175.654 176.600 0.004 0.000 1.365 61 E CA 1.185 57.588 56.400 0.005 0.000 2.372 61 E CB -0.519 29.189 29.700 0.013 0.000 1.025 61 E HN 0.482 nan 8.360 nan 0.000 0.292 62 K N 0.598 120.998 120.400 0.000 0.000 1.176 62 K HA -0.010 4.310 4.320 0.000 0.000 1.054 62 K C -1.061 175.532 176.600 -0.011 0.000 0.564 62 K CA 0.743 57.029 56.287 -0.002 0.000 0.796 62 K CB -0.879 31.622 32.500 0.001 0.000 3.508 62 K HN 0.577 nan 8.250 nan 0.000 0.110 63 S N 3.370 119.058 115.700 -0.020 0.000 4.588 63 S HA -0.154 4.316 4.470 0.000 0.000 0.498 63 S C -1.614 172.970 174.600 -0.027 0.000 0.720 63 S CA 0.192 58.373 58.200 -0.031 0.000 1.257 63 S CB -0.526 62.651 63.200 -0.037 0.000 1.968 63 S HN 0.324 nan 8.310 nan 0.000 0.362 64 P HA 0.108 nan 4.420 nan 0.000 0.265 64 P C 0.487 177.774 177.300 -0.021 0.000 1.222 64 P CA -0.049 63.038 63.100 -0.021 0.000 0.767 64 P CB 0.649 32.337 31.700 -0.021 0.000 0.801 65 E N 2.032 122.224 120.200 -0.013 0.000 2.106 65 E HA -0.178 4.172 4.350 0.000 0.000 0.192 65 E C 1.845 178.441 176.600 -0.007 0.000 0.984 65 E CA 1.065 57.459 56.400 -0.011 0.000 0.806 65 E CB 0.030 29.725 29.700 -0.007 0.000 0.750 65 E HN 0.583 nan 8.360 nan 0.000 0.458 66 Q N 0.154 119.953 119.800 -0.002 0.000 2.224 66 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 66 Q C 2.238 178.241 176.000 0.005 0.000 0.970 66 Q CA 0.653 56.459 55.803 0.004 0.000 0.865 66 Q CB 0.133 28.877 28.738 0.009 0.000 0.922 66 Q HN 0.348 nan 8.270 nan 0.000 0.445 67 L N 0.429 121.650 121.223 -0.004 0.000 2.027 67 L HA -0.177 4.163 4.340 0.000 0.000 0.206 67 L C 2.458 179.320 176.870 -0.012 0.000 1.074 67 L CA 1.031 55.866 54.840 -0.008 0.000 0.745 67 L CB -0.865 41.180 42.059 -0.023 0.000 0.898 67 L HN 0.331 nan 8.230 nan 0.000 0.433 68 L N -1.545 119.665 121.223 -0.022 0.000 2.275 68 L HA 0.080 4.420 4.340 0.000 0.000 0.215 68 L C 2.264 179.134 176.870 0.000 0.000 1.119 68 L CA 1.674 56.502 54.840 -0.020 0.000 0.790 68 L CB -1.292 40.749 42.059 -0.029 0.000 0.919 68 L HN 0.043 nan 8.230 nan 0.000 0.443 69 G N -0.065 108.738 108.800 0.005 0.000 2.422 69 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 69 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 69 G C 1.371 176.289 174.900 0.030 0.000 1.140 69 G CA 0.966 46.075 45.100 0.014 0.000 0.775 69 G HN 0.288 nan 8.290 nan 0.000 0.545 70 V N 0.830 120.764 119.914 0.033 0.000 2.331 70 V HA 0.007 4.127 4.120 0.000 0.000 0.242 70 V C 2.845 178.986 176.094 0.079 0.000 1.034 70 V CA 1.068 63.400 62.300 0.054 0.000 1.027 70 V CB -0.358 31.491 31.823 0.043 0.000 0.667 70 V HN 0.316 nan 8.190 nan 0.000 0.457 71 L N -0.356 120.898 121.223 0.051 0.000 2.127 71 L HA -0.209 4.131 4.340 0.000 0.000 0.211 71 L C 2.666 179.605 176.870 0.115 0.000 1.089 71 L CA 1.347 56.231 54.840 0.074 0.000 0.757 71 L CB -0.731 41.343 42.059 0.024 0.000 0.899 71 L HN 0.367 nan 8.230 nan 0.000 0.434 72 Q N 0.311 120.153 119.800 0.069 0.000 2.119 72 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 72 Q C 2.346 178.388 176.000 0.070 0.000 0.972 72 Q CA 1.384 57.220 55.803 0.054 0.000 0.847 72 Q CB -0.032 28.719 28.738 0.023 0.000 0.903 72 Q HN 0.444 nan 8.270 nan 0.000 0.433 73 R N -0.998 119.553 120.500 0.085 0.000 2.115 73 R HA -0.134 4.206 4.340 0.000 0.000 0.226 73 R C 2.095 178.475 176.300 0.134 0.000 1.100 73 R CA 1.135 57.288 56.100 0.088 0.000 0.980 73 R CB -0.142 30.206 30.300 0.081 0.000 0.875 73 R HN 0.272 nan 8.270 nan 0.000 0.445 74 Y N 0.938 121.259 120.300 0.035 0.000 2.176 74 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 74 Y C 2.411 178.340 175.900 0.049 0.000 1.122 74 Y CA 1.408 59.536 58.100 0.046 0.000 1.128 74 Y CB -0.117 38.375 38.460 0.053 0.000 1.005 74 Y HN -0.038 nan 8.280 nan 0.000 0.509 75 Q N 0.015 119.983 119.800 0.281 0.000 2.234 75 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 75 Q C 1.615 177.638 176.000 0.039 0.000 0.980 75 Q CA 1.956 57.844 55.803 0.141 0.000 0.869 75 Q CB -0.234 28.593 28.738 0.149 0.000 0.912 75 Q HN 0.605 nan 8.270 nan 0.000 0.436 76 D N -0.414 120.010 120.400 0.039 0.000 2.097 76 D HA -0.180 4.460 4.640 0.000 0.000 0.195 76 D C 1.721 178.047 176.300 0.043 0.000 0.989 76 D CA 0.810 54.819 54.000 0.015 0.000 0.827 76 D CB -0.040 40.769 40.800 0.015 0.000 0.966 76 D HN 0.213 nan 8.370 nan 0.000 0.456 77 L N 0.105 121.320 121.223 -0.012 0.000 2.027 77 L HA -0.083 4.257 4.340 0.000 0.000 0.206 77 L C 2.304 179.141 176.870 -0.056 0.000 1.074 77 L CA 1.441 56.261 54.840 -0.034 0.000 0.745 77 L CB -0.763 41.245 42.059 -0.084 0.000 0.898 77 L HN 0.243 nan 8.230 nan 0.000 0.433 78 C N -0.356 118.840 119.300 -0.172 0.000 2.385 78 C HA -0.271 4.189 4.460 0.000 0.000 0.275 78 C C 2.769 177.761 174.990 0.004 0.000 1.207 78 C CA 1.208 60.143 59.018 -0.137 0.000 1.760 78 C CB -1.557 26.069 27.740 -0.189 0.000 2.051 78 C HN 0.709 nan 8.230 nan 0.000 0.467 79 H N 1.740 120.782 119.070 -0.046 0.000 2.265 79 H HA -0.136 4.420 4.556 0.000 0.000 0.295 79 H C 1.953 177.312 175.328 0.052 0.000 1.084 79 H CA 2.287 58.336 56.048 0.002 0.000 1.261 79 H CB -0.666 29.091 29.762 -0.007 0.000 1.360 79 H HN 0.483 nan 8.280 nan 0.000 0.487 80 N N 0.633 119.392 118.700 0.098 0.000 2.011 80 N HA -0.163 4.577 4.740 0.000 0.000 0.199 80 N C 2.336 177.825 175.510 -0.034 0.000 1.047 80 N CA 1.687 54.760 53.050 0.037 0.000 0.863 80 N CB -0.788 37.771 38.487 0.120 0.000 1.056 80 N HN 0.196 nan 8.380 nan 0.000 0.427 81 V N 1.252 121.165 119.914 -0.001 0.000 2.231 81 V HA -0.299 3.821 4.120 0.000 0.000 0.250 81 V C 2.183 178.243 176.094 -0.057 0.000 1.058 81 V CA 1.995 64.285 62.300 -0.017 0.000 1.022 81 V CB -0.884 30.933 31.823 -0.008 0.000 0.640 81 V HN 0.330 nan 8.190 nan 0.000 0.445 82 Y N 0.066 120.275 120.300 -0.151 0.000 2.193 82 Y HA -0.330 4.220 4.550 0.000 0.000 0.285 82 Y C 2.530 178.302 175.900 -0.214 0.000 1.166 82 Y CA 2.057 60.059 58.100 -0.163 0.000 1.181 82 Y CB -0.514 37.861 38.460 -0.141 0.000 0.976 82 Y HN 0.299 nan 8.280 nan 0.000 0.520 83 C N 0.249 119.461 119.300 -0.148 0.000 2.446 83 C HA -0.173 4.287 4.460 0.000 0.000 0.277 83 C C 2.560 177.316 174.990 -0.391 0.000 1.275 83 C CA 1.282 60.154 59.018 -0.243 0.000 1.727 83 C CB -1.121 26.494 27.740 -0.207 0.000 2.010 83 C HN 0.621 nan 8.230 nan 0.000 0.486 84 Q N 0.862 120.448 119.800 -0.357 0.000 2.170 84 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 84 Q C 2.448 177.958 176.000 -0.818 0.000 0.976 84 Q CA 1.712 57.134 55.803 -0.634 0.000 0.858 84 Q CB -0.281 28.402 28.738 -0.092 0.000 0.907 84 Q HN 0.757 nan 8.270 nan 0.000 0.433 85 A N 1.196 123.703 122.820 -0.521 0.000 1.854 85 A HA -0.161 4.159 4.320 0.000 0.000 0.214 85 A C 1.908 179.178 177.584 -0.523 0.000 1.192 85 A CA 0.996 52.752 52.037 -0.468 0.000 0.611 85 A CB -0.300 18.490 19.000 -0.350 0.000 0.832 85 A HN 0.136 nan 8.150 nan 0.000 0.442 86 E N -0.059 119.791 120.200 -0.583 0.000 2.333 86 E HA -0.139 4.211 4.350 0.000 0.000 0.200 86 E C 1.859 178.216 176.600 -0.405 0.000 1.010 86 E CA 1.556 57.662 56.400 -0.490 0.000 0.841 86 E CB -0.475 28.917 29.700 -0.514 0.000 0.757 86 E HN 0.651 nan 8.360 nan 0.000 0.508 87 T N 0.502 114.719 114.554 -0.562 0.000 2.894 87 T HA 0.070 4.420 4.350 0.000 0.000 0.258 87 T C 2.087 176.511 174.700 -0.459 0.000 1.043 87 T CA 0.346 62.120 62.100 -0.545 0.000 1.141 87 T CB 0.039 68.341 68.868 -0.945 0.000 0.873 87 T HN 0.128 nan 8.240 nan 0.000 0.449 88 I N 1.025 121.247 120.570 -0.580 0.000 2.315 88 I HA -0.111 4.059 4.170 0.000 0.000 0.248 88 I C 2.815 178.835 176.117 -0.162 0.000 1.117 88 I CA 1.066 62.171 61.300 -0.325 0.000 1.404 88 I CB -0.383 37.428 38.000 -0.315 0.000 1.071 88 I HN 0.126 nan 8.210 nan 0.000 0.419 89 R N 1.081 121.458 120.500 -0.205 0.000 2.091 89 R HA -0.178 4.162 4.340 0.000 0.000 0.238 89 R C 2.339 178.581 176.300 -0.097 0.000 1.136 89 R CA 2.381 58.398 56.100 -0.139 0.000 0.959 89 R CB -0.373 29.821 30.300 -0.177 0.000 0.856 89 R HN 0.399 nan 8.270 nan 0.000 0.437 90 T N -0.307 114.178 114.554 -0.115 0.000 2.684 90 T HA -0.117 4.233 4.350 0.000 0.000 0.267 90 T C 1.991 176.688 174.700 -0.004 0.000 1.036 90 T CA 1.461 63.528 62.100 -0.056 0.000 1.148 90 T CB -0.618 68.217 68.868 -0.055 0.000 0.863 90 T HN 0.060 nan 8.240 nan 0.000 0.436 91 V N 1.485 121.403 119.914 0.006 0.000 2.469 91 V HA -0.143 3.977 4.120 0.000 0.000 0.251 91 V C 2.484 178.627 176.094 0.082 0.000 1.064 91 V CA 1.456 63.798 62.300 0.070 0.000 1.066 91 V CB -0.713 31.179 31.823 0.115 0.000 0.667 91 V HN 0.513 nan 8.190 nan 0.000 0.461 92 I N 0.103 120.708 120.570 0.058 0.000 2.339 92 I HA -0.090 4.080 4.170 0.000 0.000 0.245 92 I C 2.659 178.793 176.117 0.028 0.000 1.096 92 I CA 1.151 62.485 61.300 0.057 0.000 1.408 92 I CB -0.676 37.350 38.000 0.044 0.000 1.092 92 I HN 0.248 nan 8.210 nan 0.000 0.423 93 A N 1.241 124.060 122.820 -0.001 0.000 2.032 93 A HA -0.182 4.138 4.320 0.000 0.000 0.221 93 A C 2.071 179.663 177.584 0.014 0.000 1.165 93 A CA 1.437 53.466 52.037 -0.012 0.000 0.645 93 A CB -0.638 18.344 19.000 -0.030 0.000 0.807 93 A HN 0.370 nan 8.150 nan 0.000 0.453 94 I N -1.386 119.205 120.570 0.035 0.000 3.111 94 I HA -0.010 4.160 4.170 0.000 0.000 0.272 94 I C 1.741 177.895 176.117 0.061 0.000 1.268 94 I CA 1.039 62.372 61.300 0.055 0.000 1.467 94 I CB -0.898 37.152 38.000 0.085 0.000 1.087 94 I HN 0.165 nan 8.210 nan 0.000 0.467 95 R N -0.130 120.406 120.500 0.059 0.000 2.432 95 R HA 0.340 4.680 4.340 0.000 0.000 0.260 95 R C 0.385 176.720 176.300 0.058 0.000 0.935 95 R CA -0.058 56.079 56.100 0.062 0.000 1.080 95 R CB 0.051 30.395 30.300 0.073 0.000 1.155 95 R HN 0.144 nan 8.270 nan 0.000 0.531 96 I N 4.023 124.625 120.570 0.054 0.000 2.421 96 I HA 0.087 4.257 4.170 0.000 0.000 0.291 96 I C -1.468 174.691 176.117 0.070 0.000 1.089 96 I CA -1.527 59.815 61.300 0.070 0.000 1.354 96 I CB 0.445 38.487 38.000 0.069 0.000 1.413 96 I HN -0.021 nan 8.210 nan 0.000 0.513 97 P HA -0.024 nan 4.420 nan 0.000 0.272 97 P C -0.238 177.103 177.300 0.069 0.000 1.254 97 P CA -0.443 62.692 63.100 0.058 0.000 0.795 97 P CB 0.544 32.272 31.700 0.045 0.000 1.022 98 E N 0.314 120.546 120.200 0.054 0.000 2.480 98 E HA -0.132 4.218 4.350 0.000 0.000 0.258 98 E C -0.121 176.522 176.600 0.073 0.000 0.984 98 E CA -0.058 56.379 56.400 0.062 0.000 0.930 98 E CB -0.057 29.665 29.700 0.037 0.000 0.936 98 E HN 0.403 nan 8.360 nan 0.000 0.466 99 H N 5.027 124.107 119.070 0.016 0.000 2.975 99 H HA 0.114 4.670 4.556 0.000 0.000 0.303 99 H C -0.409 174.921 175.328 0.003 0.000 1.023 99 H CA 0.853 56.907 56.048 0.011 0.000 1.473 99 H CB 0.319 30.088 29.762 0.013 0.000 1.498 99 H HN 0.580 nan 8.280 nan 0.000 0.549 100 K N 2.333 122.379 120.400 -0.590 0.000 2.580 100 K HA 0.259 4.579 4.320 0.000 0.000 0.288 100 K C -0.761 175.612 176.600 -0.379 0.000 1.041 100 K CA -1.011 54.998 56.287 -0.463 0.000 0.855 100 K CB 0.696 33.080 32.500 -0.193 0.000 1.543 100 K HN 0.329 nan 8.250 nan 0.000 0.388 101 E N 0.470 120.536 120.200 -0.222 0.000 2.405 101 E HA 0.208 4.558 4.350 0.000 0.000 0.214 101 E C -1.223 175.318 176.600 -0.098 0.000 1.101 101 E CA -0.008 56.304 56.400 -0.145 0.000 1.254 101 E CB 0.494 30.132 29.700 -0.103 0.000 1.240 101 E HN 0.369 nan 8.360 nan 0.000 0.439 102 E N -1.001 119.142 120.200 -0.095 0.000 2.458 102 E HA 0.239 4.589 4.350 0.000 0.000 0.278 102 E C -0.605 175.960 176.600 -0.059 0.000 1.004 102 E CA -0.892 55.467 56.400 -0.068 0.000 0.823 102 E CB 1.139 30.802 29.700 -0.062 0.000 1.396 102 E HN -0.102 nan 8.360 nan 0.000 0.463 103 D N 0.139 120.510 120.400 -0.049 0.000 3.044 103 D HA -0.199 4.441 4.640 0.000 0.000 0.223 103 D C 0.404 176.682 176.300 -0.037 0.000 1.191 103 D CA 0.693 54.669 54.000 -0.040 0.000 0.881 103 D CB -0.634 40.147 40.800 -0.031 0.000 1.115 103 D HN 0.321 nan 8.370 nan 0.000 0.408 104 N N -0.153 118.520 118.700 -0.045 0.000 2.627 104 N HA -0.034 4.706 4.740 0.000 0.000 0.196 104 N C 1.512 177.000 175.510 -0.036 0.000 1.268 104 N CA 0.361 53.384 53.050 -0.044 0.000 0.904 104 N CB 0.046 38.497 38.487 -0.061 0.000 1.016 104 N HN 0.489 nan 8.380 nan 0.000 0.448 105 L N -0.521 120.682 121.223 -0.032 0.000 2.023 105 L HA -0.027 4.313 4.340 0.000 0.000 0.205 105 L C 2.510 179.367 176.870 -0.022 0.000 1.073 105 L CA 1.315 56.137 54.840 -0.029 0.000 0.745 105 L CB -0.883 41.156 42.059 -0.034 0.000 0.900 105 L HN 0.156 nan 8.230 nan 0.000 0.435 106 G N 0.070 108.858 108.800 -0.021 0.000 2.421 106 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 106 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 106 G C 1.593 176.504 174.900 0.017 0.000 1.171 106 G CA 0.994 46.086 45.100 -0.014 0.000 0.775 106 G HN 0.189 nan 8.290 nan 0.000 0.543 107 V N 1.817 121.746 119.914 0.026 0.000 2.324 107 V HA -0.197 3.923 4.120 0.000 0.000 0.250 107 V C 3.321 179.472 176.094 0.097 0.000 1.060 107 V CA 2.035 64.378 62.300 0.072 0.000 1.042 107 V CB -1.194 30.652 31.823 0.038 0.000 0.650 107 V HN 0.483 nan 8.190 nan 0.000 0.450 108 A N 0.077 122.908 122.820 0.018 0.000 1.883 108 A HA -0.179 4.141 4.320 0.000 0.000 0.217 108 A C 2.436 180.065 177.584 0.074 0.000 1.186 108 A CA 2.280 54.324 52.037 0.012 0.000 0.624 108 A CB -0.837 18.154 19.000 -0.015 0.000 0.822 108 A HN 0.339 nan 8.150 nan 0.000 0.444 109 V N 0.171 120.117 119.914 0.053 0.000 2.252 109 V HA -0.398 3.722 4.120 0.000 0.000 0.249 109 V C 2.686 178.831 176.094 0.085 0.000 1.056 109 V CA 2.465 64.796 62.300 0.051 0.000 1.022 109 V CB -1.127 30.706 31.823 0.017 0.000 0.641 109 V HN 0.682 nan 8.190 nan 0.000 0.445 110 Q N -0.810 119.051 119.800 0.103 0.000 2.062 110 Q HA -0.309 4.031 4.340 0.000 0.000 0.209 110 Q C 2.207 178.262 176.000 0.092 0.000 0.996 110 Q CA 2.468 58.331 55.803 0.100 0.000 0.859 110 Q CB -0.423 28.383 28.738 0.113 0.000 0.920 110 Q HN 0.726 nan 8.270 nan 0.000 0.415 111 H N 0.103 119.189 119.070 0.026 0.000 2.319 111 H HA -0.112 4.444 4.556 0.000 0.000 0.299 111 H C 2.046 177.389 175.328 0.025 0.000 1.092 111 H CA 1.645 57.708 56.048 0.024 0.000 1.302 111 H CB -0.447 29.328 29.762 0.022 0.000 1.373 111 H HN 0.389 nan 8.280 nan 0.000 0.497 112 A N 0.216 123.127 122.820 0.152 0.000 1.883 112 A HA -0.186 4.134 4.320 0.000 0.000 0.217 112 A C 2.648 180.274 177.584 0.070 0.000 1.186 112 A CA 2.083 54.176 52.037 0.092 0.000 0.624 112 A CB -0.988 18.055 19.000 0.073 0.000 0.822 112 A HN 0.259 nan 8.150 nan 0.000 0.444 113 V N -0.047 119.910 119.914 0.070 0.000 2.407 113 V HA -0.248 3.872 4.120 0.000 0.000 0.248 113 V C 2.530 178.650 176.094 0.044 0.000 1.055 113 V CA 1.837 64.179 62.300 0.070 0.000 1.049 113 V CB -0.784 31.094 31.823 0.092 0.000 0.662 113 V HN 0.554 nan 8.190 nan 0.000 0.455 114 L N -0.573 120.659 121.223 0.015 0.000 2.083 114 L HA -0.206 4.134 4.340 0.000 0.000 0.209 114 L C 2.597 179.460 176.870 -0.013 0.000 1.083 114 L CA 1.679 56.504 54.840 -0.025 0.000 0.752 114 L CB -0.447 41.556 42.059 -0.094 0.000 0.899 114 L HN 0.283 nan 8.230 nan 0.000 0.433 115 K N -0.194 120.213 120.400 0.012 0.000 2.147 115 K HA -0.171 4.149 4.320 0.000 0.000 0.205 115 K C 2.023 178.637 176.600 0.025 0.000 1.049 115 K CA 1.216 57.516 56.287 0.021 0.000 0.936 115 K CB -0.053 32.471 32.500 0.041 0.000 0.722 115 K HN 0.283 nan 8.250 nan 0.000 0.446 116 I N 0.527 121.117 120.570 0.032 0.000 2.333 116 I HA -0.214 3.956 4.170 0.000 0.000 0.246 116 I C 1.850 177.982 176.117 0.026 0.000 1.106 116 I CA 1.113 62.435 61.300 0.037 0.000 1.411 116 I CB 0.097 38.127 38.000 0.049 0.000 1.082 116 I HN 0.137 nan 8.210 nan 0.000 0.420 117 I N 1.183 121.760 120.570 0.011 0.000 2.163 117 I HA -0.355 3.815 4.170 0.000 0.000 0.243 117 I C 2.239 178.341 176.117 -0.026 0.000 1.085 117 I CA 1.958 63.247 61.300 -0.019 0.000 1.347 117 I CB -0.604 37.369 38.000 -0.045 0.000 1.044 117 I HN 0.362 nan 8.210 nan 0.000 0.408 118 D N 1.126 121.513 120.400 -0.022 0.000 2.154 118 D HA -0.281 4.359 4.640 0.000 0.000 0.190 118 D C 2.019 178.324 176.300 0.008 0.000 1.003 118 D CA 1.934 55.926 54.000 -0.015 0.000 0.849 118 D CB -0.076 40.720 40.800 -0.007 0.000 0.942 118 D HN 0.339 nan 8.370 nan 0.000 0.446 119 E N -0.314 119.898 120.200 0.019 0.000 2.070 119 E HA -0.185 4.165 4.350 0.000 0.000 0.197 119 E C 2.411 179.033 176.600 0.037 0.000 1.004 119 E CA 0.585 57.004 56.400 0.031 0.000 0.805 119 E CB -0.255 29.471 29.700 0.044 0.000 0.744 119 E HN 0.371 nan 8.360 nan 0.000 0.451 120 L N 1.086 122.329 121.223 0.033 0.000 2.013 120 L HA -0.279 4.061 4.340 0.000 0.000 0.212 120 L C 2.326 179.222 176.870 0.044 0.000 1.073 120 L CA 1.607 56.469 54.840 0.037 0.000 0.753 120 L CB -0.287 41.780 42.059 0.013 0.000 0.890 120 L HN 0.222 nan 8.230 nan 0.000 0.432 121 E N -0.157 120.067 120.200 0.039 0.000 2.110 121 E HA -0.251 4.099 4.350 0.000 0.000 0.193 121 E C 2.158 178.836 176.600 0.129 0.000 0.988 121 E CA 1.413 57.887 56.400 0.122 0.000 0.804 121 E CB -0.139 29.614 29.700 0.087 0.000 0.745 121 E HN 0.567 nan 8.360 nan 0.000 0.458 122 I N 1.350 121.963 120.570 0.072 0.000 2.286 122 I HA -0.264 3.906 4.170 0.000 0.000 0.248 122 I C 2.266 178.398 176.117 0.026 0.000 1.115 122 I CA 0.950 62.277 61.300 0.045 0.000 1.392 122 I CB -0.286 37.730 38.000 0.027 0.000 1.065 122 I HN 0.013 nan 8.210 nan 0.000 0.418 123 K N 0.549 120.962 120.400 0.022 0.000 2.057 123 K HA -0.150 4.170 4.320 0.000 0.000 0.207 123 K C 2.013 178.625 176.600 0.021 0.000 1.049 123 K CA 2.010 58.296 56.287 -0.001 0.000 0.931 123 K CB -0.901 31.599 32.500 -0.000 0.000 0.714 123 K HN 0.463 nan 8.250 nan 0.000 0.440 124 T N -1.075 113.500 114.554 0.036 0.000 3.163 124 T HA 0.071 4.421 4.350 0.000 0.000 0.260 124 T C 1.579 176.281 174.700 0.004 0.000 1.156 124 T CA 0.426 62.538 62.100 0.019 0.000 1.072 124 T CB -0.139 68.752 68.868 0.038 0.000 0.937 124 T HN 0.076 nan 8.240 nan 0.000 0.528 125 L N -0.608 120.619 121.223 0.007 0.000 2.858 125 L HA 0.451 4.791 4.340 0.000 0.000 0.251 125 L C 2.450 179.322 176.870 0.004 0.000 1.149 125 L CA 0.182 55.012 54.840 -0.017 0.000 0.955 125 L CB 0.192 42.224 42.059 -0.044 0.000 1.289 125 L HN 0.395 nan 8.230 nan 0.000 0.542 126 G N -1.008 107.803 108.800 0.018 0.000 2.838 126 G HA2 -0.031 3.929 3.960 0.000 0.000 0.210 126 G HA3 -0.031 3.929 3.960 0.000 0.000 0.210 126 G C 1.189 176.113 174.900 0.041 0.000 1.153 126 G CA 0.497 45.606 45.100 0.015 0.000 0.778 126 G HN 0.268 nan 8.290 nan 0.000 0.539 127 S N -0.847 114.909 115.700 0.092 0.000 2.728 127 S HA 0.171 4.641 4.470 0.000 0.000 0.257 127 S C 1.788 176.559 174.600 0.285 0.000 1.060 127 S CA 0.197 58.503 58.200 0.176 0.000 1.126 127 S CB 0.915 64.262 63.200 0.244 0.000 1.099 127 S HN 0.343 nan 8.310 nan 0.000 0.617 128 G N 1.109 110.007 108.800 0.163 0.000 3.234 128 G HA2 0.124 4.085 3.960 0.000 0.000 0.221 128 G HA3 0.124 4.085 3.960 0.000 0.000 0.221 128 G C 0.602 175.555 174.900 0.088 0.000 1.229 128 G CA 0.229 45.398 45.100 0.114 0.000 0.909 128 G HN 0.238 nan 8.290 nan 0.000 0.510 129 E N -0.597 119.667 120.200 0.106 0.000 2.679 129 E HA 0.055 4.405 4.350 0.000 0.000 0.221 129 E C 1.461 178.113 176.600 0.087 0.000 0.928 129 E CA -0.111 56.331 56.400 0.069 0.000 1.296 129 E CB 0.274 29.996 29.700 0.037 0.000 1.235 129 E HN 0.324 nan 8.360 nan 0.000 0.622 130 K N 0.775 121.252 120.400 0.129 0.000 2.589 130 K HA -0.013 4.307 4.320 0.000 0.000 0.195 130 K C 1.839 178.504 176.600 0.109 0.000 1.040 130 K CA 0.650 57.033 56.287 0.160 0.000 0.950 130 K CB 0.104 32.717 32.500 0.188 0.000 0.781 130 K HN -0.119 nan 8.250 nan 0.000 0.486 131 S N -0.069 115.667 115.700 0.061 0.000 2.371 131 S HA -0.014 4.456 4.470 0.000 0.000 0.219 131 S C 1.951 176.529 174.600 -0.036 0.000 1.040 131 S CA 0.858 59.058 58.200 0.001 0.000 0.958 131 S CB -0.035 63.178 63.200 0.022 0.000 0.860 131 S HN 0.471 nan 8.310 nan 0.000 0.487 132 G N 0.027 108.820 108.800 -0.011 0.000 2.708 132 G HA2 -0.025 3.935 3.960 0.000 0.000 0.210 132 G HA3 -0.025 3.935 3.960 0.000 0.000 0.210 132 G C 1.243 176.126 174.900 -0.028 0.000 1.141 132 G CA 0.970 46.055 45.100 -0.025 0.000 0.788 132 G HN 0.553 nan 8.290 nan 0.000 0.531 133 S N -1.171 114.520 115.700 -0.014 0.000 2.589 133 S HA 0.239 4.709 4.470 0.000 0.000 0.235 133 S C 2.257 176.798 174.600 -0.100 0.000 1.051 133 S CA 1.049 59.259 58.200 0.016 0.000 0.978 133 S CB -0.070 63.202 63.200 0.119 0.000 0.929 133 S HN 0.304 nan 8.310 nan 0.000 0.523 134 G N 0.828 109.480 108.800 -0.247 0.000 2.408 134 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 134 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 134 G C 1.153 175.670 174.900 -0.639 0.000 1.150 134 G CA 0.829 45.455 45.100 -0.789 0.000 0.776 134 G HN 0.585 nan 8.290 nan 0.000 0.542 135 G N -0.209 108.398 108.800 -0.322 0.000 3.337 135 G HA2 0.420 4.380 3.960 0.000 0.000 0.246 135 G HA3 0.420 4.380 3.960 0.000 0.000 0.246 135 G C 1.299 176.094 174.900 -0.176 0.000 1.131 135 G CA 0.985 45.945 45.100 -0.233 0.000 0.773 135 G HN 0.521 nan 8.290 nan 0.000 0.544 136 A N 1.562 124.287 122.820 -0.159 0.000 2.081 136 A HA 0.254 4.574 4.320 0.000 0.000 0.214 136 A C 0.530 178.070 177.584 -0.074 0.000 1.158 136 A CA 0.971 52.952 52.037 -0.093 0.000 0.724 136 A CB -0.021 18.951 19.000 -0.045 0.000 0.826 136 A HN 0.327 nan 8.150 nan 0.000 0.463 137 P HA 0.058 nan 4.420 nan 0.000 0.252 137 P C 0.856 178.125 177.300 -0.053 0.000 1.211 137 P CA 0.995 64.079 63.100 -0.025 0.000 0.824 137 P CB 0.334 32.069 31.700 0.059 0.000 1.077 138 T N 0.665 115.158 114.554 -0.102 0.000 3.023 138 T HA 0.040 4.390 4.350 0.000 0.000 0.266 138 T C -0.670 173.964 174.700 -0.110 0.000 1.093 138 T CA 0.938 62.981 62.100 -0.095 0.000 1.129 138 T CB -1.736 67.058 68.868 -0.123 0.000 0.899 138 T HN 0.292 nan 8.240 nan 0.000 0.491 139 P HA 0.122 nan 4.420 nan 0.000 0.225 139 P C 1.318 178.444 177.300 -0.291 0.000 1.156 139 P CA 0.753 63.688 63.100 -0.275 0.000 0.787 139 P CB -0.142 31.388 31.700 -0.283 0.000 0.802 140 I N -0.680 119.808 120.570 -0.137 0.000 2.584 140 I HA 0.027 4.197 4.170 0.000 0.000 0.255 140 I C 2.629 178.758 176.117 0.019 0.000 1.145 140 I CA 1.249 62.523 61.300 -0.045 0.000 1.462 140 I CB -0.973 37.013 38.000 -0.023 0.000 1.102 140 I HN -0.059 nan 8.210 nan 0.000 0.433 141 G N 0.772 109.571 108.800 -0.003 0.000 2.408 141 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 141 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 141 G C 1.705 176.631 174.900 0.043 0.000 1.156 141 G CA 0.185 45.297 45.100 0.020 0.000 0.793 141 G HN 0.176 nan 8.290 nan 0.000 0.535 142 M N -0.610 119.013 119.600 0.039 0.000 2.419 142 M HA 0.225 4.705 4.480 0.000 0.000 0.264 142 M C 0.941 177.373 176.300 0.220 0.000 1.082 142 M CA 0.280 55.630 55.300 0.082 0.000 1.119 142 M CB 0.027 32.654 32.600 0.044 0.000 1.398 142 M HN 0.180 nan 8.290 nan 0.000 0.453 143 Y N 0.042 120.334 120.300 -0.013 0.000 2.314 143 Y HA 0.287 4.837 4.550 0.000 0.000 0.359 143 Y C 1.365 177.260 175.900 -0.008 0.000 1.360 143 Y CA -0.530 57.563 58.100 -0.010 0.000 1.697 143 Y CB 0.492 38.946 38.460 -0.010 0.000 1.630 143 Y HN 0.195 nan 8.280 nan 0.000 0.583 144 A N 0.391 123.273 122.820 0.103 0.000 2.832 144 A HA -0.257 4.063 4.320 0.000 0.000 0.280 144 A C 1.228 178.824 177.584 0.020 0.000 1.464 144 A CA 1.032 53.091 52.037 0.037 0.000 0.804 144 A CB -2.592 16.443 19.000 0.058 0.000 1.020 144 A HN 0.819 nan 8.150 nan 0.000 0.563 145 L N -2.767 118.454 121.223 -0.003 0.000 2.349 145 L HA 0.063 4.403 4.340 0.000 0.000 0.220 145 L C 1.182 178.041 176.870 -0.018 0.000 1.130 145 L CA 1.883 56.720 54.840 -0.005 0.000 0.791 145 L CB -0.156 41.883 42.059 -0.033 0.000 0.918 145 L HN 0.455 nan 8.230 nan 0.000 0.444 146 R N 1.523 122.005 120.500 -0.030 0.000 2.287 146 R HA 0.146 4.486 4.340 0.000 0.000 0.327 146 R C 0.355 176.647 176.300 -0.013 0.000 1.109 146 R CA -0.422 55.663 56.100 -0.026 0.000 1.013 146 R CB 0.403 30.681 30.300 -0.037 0.000 1.126 146 R HN 0.384 nan 8.270 nan 0.000 0.503 177 P HA -0.052 nan 4.420 nan 0.000 0.234 177 P C 1.449 178.748 177.300 -0.002 0.000 1.167 177 P CA 1.179 64.279 63.100 0.000 0.000 0.763 177 P CB -0.102 31.599 31.700 0.001 0.000 0.835 178 S N -0.790 114.909 115.700 -0.001 0.000 2.461 178 S HA -0.047 4.423 4.470 0.000 0.000 0.228 178 S C 1.956 176.555 174.600 -0.001 0.000 1.005 178 S CA 0.076 58.275 58.200 -0.003 0.000 0.942 178 S CB -1.407 61.792 63.200 -0.002 0.000 0.776 178 S HN 0.094 nan 8.310 nan 0.000 0.514 179 L N 0.437 121.661 121.223 0.002 0.000 2.093 179 L HA 0.105 4.445 4.340 0.000 0.000 0.208 179 L C 2.396 179.268 176.870 0.004 0.000 1.085 179 L CA 1.094 55.938 54.840 0.006 0.000 0.755 179 L CB -0.307 41.758 42.059 0.009 0.000 0.904 179 L HN 0.423 nan 8.230 nan 0.000 0.435 180 L N -0.342 120.882 121.223 0.001 0.000 2.046 180 L HA -0.214 4.126 4.340 0.000 0.000 0.208 180 L C 2.167 179.032 176.870 -0.009 0.000 1.077 180 L CA 1.819 56.658 54.840 -0.002 0.000 0.747 180 L CB -0.353 41.704 42.059 -0.003 0.000 0.896 180 L HN 0.194 nan 8.230 nan 0.000 0.432 181 L N -0.564 120.651 121.223 -0.013 0.000 2.201 181 L HA -0.146 4.194 4.340 0.000 0.000 0.212 181 L C 2.509 179.369 176.870 -0.017 0.000 1.105 181 L CA 1.313 56.139 54.840 -0.023 0.000 0.775 181 L CB -0.662 41.382 42.059 -0.026 0.000 0.913 181 L HN 0.435 nan 8.230 nan 0.000 0.440 182 E N 0.631 120.828 120.200 -0.006 0.000 2.268 182 E HA -0.186 4.164 4.350 0.000 0.000 0.195 182 E C 2.302 178.907 176.600 0.008 0.000 0.995 182 E CA 0.564 56.965 56.400 0.003 0.000 0.836 182 E CB 0.141 29.846 29.700 0.008 0.000 0.763 182 E HN 0.485 nan 8.360 nan 0.000 0.491 183 L N 0.195 121.420 121.223 0.003 0.000 2.179 183 L HA -0.035 4.305 4.340 0.000 0.000 0.208 183 L C 2.729 179.597 176.870 -0.004 0.000 1.096 183 L CA 0.553 55.394 54.840 0.002 0.000 0.779 183 L CB -0.144 41.914 42.059 -0.001 0.000 0.922 183 L HN 0.098 nan 8.230 nan 0.000 0.443 184 R N -0.674 119.817 120.500 -0.015 0.000 2.096 184 R HA -0.182 4.158 4.340 0.000 0.000 0.235 184 R C 2.236 178.525 176.300 -0.018 0.000 1.127 184 R CA 1.301 57.384 56.100 -0.028 0.000 0.968 184 R CB 0.059 30.327 30.300 -0.054 0.000 0.861 184 R HN 0.352 nan 8.270 nan 0.000 0.440 185 Q N 0.316 120.111 119.800 -0.009 0.000 2.049 185 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 185 Q C 2.047 178.075 176.000 0.047 0.000 0.971 185 Q CA 0.845 56.651 55.803 0.005 0.000 0.833 185 Q CB -0.044 28.693 28.738 -0.002 0.000 0.896 185 Q HN 0.354 nan 8.270 nan 0.000 0.434 186 I N 1.889 122.500 120.570 0.069 0.000 2.800 186 I HA -0.215 3.955 4.170 0.000 0.000 0.266 186 I C 1.320 177.540 176.117 0.173 0.000 1.249 186 I CA 1.188 62.580 61.300 0.154 0.000 1.458 186 I CB -0.815 37.252 38.000 0.113 0.000 1.093 186 I HN 0.147 nan 8.210 nan 0.000 0.466 187 D N 0.607 121.055 120.400 0.078 0.000 2.197 187 D HA 0.062 4.702 4.640 0.000 0.000 0.212 187 D C 2.241 178.588 176.300 0.078 0.000 0.963 187 D CA 1.209 55.240 54.000 0.052 0.000 0.864 187 D CB 0.249 41.053 40.800 0.008 0.000 1.009 187 D HN 0.246 nan 8.370 nan 0.000 0.479 188 A N 1.187 124.036 122.820 0.048 0.000 1.929 188 A HA -0.152 4.168 4.320 0.000 0.000 0.216 188 A C 1.826 179.427 177.584 0.027 0.000 1.176 188 A CA 1.404 53.457 52.037 0.027 0.000 0.628 188 A CB -0.300 18.698 19.000 -0.004 0.000 0.816 188 A HN -0.013 nan 8.150 nan 0.000 0.444 189 D N -0.655 119.767 120.400 0.037 0.000 2.104 189 D HA -0.127 4.513 4.640 0.000 0.000 0.194 189 D C 1.399 177.663 176.300 -0.060 0.000 0.994 189 D CA 1.212 55.195 54.000 -0.027 0.000 0.830 189 D CB -0.404 40.370 40.800 -0.042 0.000 0.959 189 D HN 0.463 nan 8.370 nan 0.000 0.452 190 F N -0.219 119.696 119.950 -0.057 0.000 2.546 190 F HA -0.053 4.474 4.527 0.000 0.000 0.298 190 F C 2.122 177.871 175.800 -0.085 0.000 1.120 190 F CA 0.451 58.407 58.000 -0.073 0.000 1.456 190 F CB 0.084 39.044 39.000 -0.066 0.000 1.088 190 F HN -0.057 nan 8.300 nan 0.000 0.572 191 M N -1.383 118.269 119.600 0.087 0.000 2.476 191 M HA 0.045 4.525 4.480 0.000 0.000 0.262 191 M C 1.980 178.270 176.300 -0.018 0.000 1.111 191 M CA 0.714 56.033 55.300 0.032 0.000 1.127 191 M CB -0.815 31.806 32.600 0.035 0.000 1.376 191 M HN 0.202 nan 8.290 nan 0.000 0.465 192 L N 0.874 122.070 121.223 -0.045 0.000 2.068 192 L HA -0.058 4.282 4.340 0.000 0.000 0.204 192 L C 2.133 178.946 176.870 -0.095 0.000 1.076 192 L CA 1.688 56.480 54.840 -0.079 0.000 0.753 192 L CB -0.489 41.520 42.059 -0.083 0.000 0.910 192 L HN 0.040 nan 8.230 nan 0.000 0.439 193 K N -0.388 119.934 120.400 -0.130 0.000 2.160 193 K HA -0.107 4.213 4.320 0.000 0.000 0.206 193 K C 2.038 178.545 176.600 -0.155 0.000 1.047 193 K CA 1.561 57.753 56.287 -0.159 0.000 0.930 193 K CB -0.925 31.425 32.500 -0.250 0.000 0.720 193 K HN 0.326 nan 8.250 nan 0.000 0.450 194 V N 1.469 121.283 119.914 -0.166 0.000 2.283 194 V HA -0.215 3.905 4.120 0.000 0.000 0.243 194 V C 2.588 178.667 176.094 -0.025 0.000 1.039 194 V CA 1.957 64.124 62.300 -0.222 0.000 1.016 194 V CB -0.535 31.185 31.823 -0.171 0.000 0.650 194 V HN 0.418 nan 8.190 nan 0.000 0.449 195 E N 0.457 120.665 120.200 0.014 0.000 2.070 195 E HA -0.246 4.104 4.350 0.000 0.000 0.197 195 E C 2.199 178.840 176.600 0.068 0.000 1.004 195 E CA 1.853 58.300 56.400 0.078 0.000 0.805 195 E CB -0.222 29.411 29.700 -0.111 0.000 0.744 195 E HN 0.563 nan 8.360 nan 0.000 0.451 196 L N 0.353 121.583 121.223 0.011 0.000 2.027 196 L HA -0.118 4.222 4.340 0.000 0.000 0.206 196 L C 2.820 179.744 176.870 0.091 0.000 1.074 196 L CA 1.037 55.897 54.840 0.033 0.000 0.745 196 L CB -0.649 41.406 42.059 -0.007 0.000 0.898 196 L HN 0.271 nan 8.230 nan 0.000 0.433 197 A N -0.331 122.540 122.820 0.086 0.000 1.940 197 A HA -0.208 4.112 4.320 0.000 0.000 0.219 197 A C 2.352 180.079 177.584 0.239 0.000 1.176 197 A CA 2.379 54.513 52.037 0.162 0.000 0.631 197 A CB -0.901 18.226 19.000 0.211 0.000 0.814 197 A HN 0.400 nan 8.150 nan 0.000 0.446 198 T N -0.149 114.553 114.554 0.246 0.000 2.708 198 T HA -0.121 4.229 4.350 0.000 0.000 0.266 198 T C 2.046 176.849 174.700 0.172 0.000 1.037 198 T CA 1.962 64.201 62.100 0.231 0.000 1.146 198 T CB -0.564 68.440 68.868 0.227 0.000 0.865 198 T HN 0.602 nan 8.240 nan 0.000 0.435 199 T N 1.182 115.831 114.554 0.157 0.000 2.652 199 T HA -0.188 4.162 4.350 0.000 0.000 0.267 199 T C 1.823 176.591 174.700 0.114 0.000 1.039 199 T CA 1.358 63.531 62.100 0.122 0.000 1.153 199 T CB -0.524 68.405 68.868 0.102 0.000 0.863 199 T HN 0.444 nan 8.240 nan 0.000 0.428 200 H N 0.958 120.065 119.070 0.061 0.000 2.321 200 H HA -0.019 4.537 4.556 0.000 0.000 0.300 200 H C 2.392 177.751 175.328 0.051 0.000 1.087 200 H CA 1.402 57.480 56.048 0.050 0.000 1.319 200 H CB -0.613 29.177 29.762 0.047 0.000 1.379 200 H HN 0.206 nan 8.280 nan 0.000 0.501 201 L N 1.318 122.707 121.223 0.277 0.000 2.013 201 L HA -0.241 4.099 4.340 0.000 0.000 0.212 201 L C 2.958 179.889 176.870 0.101 0.000 1.073 201 L CA 2.460 57.415 54.840 0.192 0.000 0.753 201 L CB -1.106 41.038 42.059 0.142 0.000 0.890 201 L HN 0.460 nan 8.230 nan 0.000 0.432 202 S N -2.266 113.479 115.700 0.075 0.000 2.368 202 S HA -0.288 4.182 4.470 0.000 0.000 0.226 202 S C 1.927 176.536 174.600 0.015 0.000 1.044 202 S CA 2.017 60.242 58.200 0.042 0.000 1.062 202 S CB -1.459 61.764 63.200 0.039 0.000 0.931 202 S HN 0.581 nan 8.310 nan 0.000 0.440 203 T N 2.895 117.436 114.554 -0.022 0.000 2.607 203 T HA -0.096 4.254 4.350 0.000 0.000 0.267 203 T C 1.965 176.640 174.700 -0.042 0.000 1.049 203 T CA 1.823 63.880 62.100 -0.071 0.000 1.162 203 T CB -0.492 68.257 68.868 -0.198 0.000 0.863 203 T HN 0.233 nan 8.240 nan 0.000 0.424 204 M N 0.784 120.371 119.600 -0.021 0.000 2.088 204 M HA -0.132 4.348 4.480 0.000 0.000 0.256 204 M C 2.486 178.810 176.300 0.040 0.000 1.071 204 M CA 1.426 56.754 55.300 0.046 0.000 1.097 204 M CB -1.473 31.210 32.600 0.139 0.000 1.315 204 M HN 0.154 nan 8.290 nan 0.000 0.406 205 V N 0.069 120.006 119.914 0.038 0.000 2.233 205 V HA -0.324 3.796 4.120 0.000 0.000 0.247 205 V C 2.412 178.522 176.094 0.027 0.000 1.050 205 V CA 2.048 64.365 62.300 0.029 0.000 1.010 205 V CB -0.806 31.033 31.823 0.026 0.000 0.637 205 V HN 0.462 nan 8.190 nan 0.000 0.444 206 R N 0.311 120.824 120.500 0.022 0.000 2.103 206 R HA -0.204 4.136 4.340 0.000 0.000 0.242 206 R C 2.442 178.762 176.300 0.034 0.000 1.142 206 R CA 1.617 57.731 56.100 0.024 0.000 0.960 206 R CB -0.789 29.520 30.300 0.015 0.000 0.858 206 R HN 0.563 nan 8.270 nan 0.000 0.439 207 A N 0.850 123.687 122.820 0.029 0.000 1.865 207 A HA -0.154 4.166 4.320 0.000 0.000 0.217 207 A C 2.424 180.044 177.584 0.059 0.000 1.191 207 A CA 1.813 53.873 52.037 0.038 0.000 0.623 207 A CB -0.704 18.313 19.000 0.029 0.000 0.826 207 A HN 0.138 nan 8.150 nan 0.000 0.444 208 V N 0.881 120.829 119.914 0.057 0.000 2.343 208 V HA -0.266 3.854 4.120 0.000 0.000 0.247 208 V C 2.454 178.606 176.094 0.096 0.000 1.051 208 V CA 1.731 64.074 62.300 0.071 0.000 1.036 208 V CB -0.832 31.017 31.823 0.043 0.000 0.654 208 V HN 0.517 nan 8.190 nan 0.000 0.451 209 I N 1.019 121.632 120.570 0.071 0.000 2.099 209 I HA -0.282 3.888 4.170 0.000 0.000 0.239 209 I C 2.384 178.587 176.117 0.144 0.000 1.066 209 I CA 2.423 63.773 61.300 0.082 0.000 1.324 209 I CB -1.832 36.200 38.000 0.052 0.000 1.037 209 I HN 0.488 nan 8.210 nan 0.000 0.401 210 N N 1.411 120.179 118.700 0.114 0.000 2.005 210 N HA -0.232 4.508 4.740 0.000 0.000 0.199 210 N C 1.916 177.521 175.510 0.157 0.000 1.054 210 N CA 2.589 55.711 53.050 0.120 0.000 0.864 210 N CB -0.326 38.211 38.487 0.083 0.000 1.063 210 N HN 0.318 nan 8.380 nan 0.000 0.428 211 A N -0.864 122.041 122.820 0.141 0.000 1.940 211 A HA -0.264 4.056 4.320 0.000 0.000 0.221 211 A C 2.303 180.015 177.584 0.213 0.000 1.190 211 A CA 2.060 54.185 52.037 0.147 0.000 0.647 211 A CB -1.543 17.532 19.000 0.124 0.000 0.821 211 A HN 0.718 nan 8.150 nan 0.000 0.457 212 Y N 0.163 120.539 120.300 0.126 0.000 2.109 212 Y HA -0.099 4.451 4.550 0.000 0.000 0.285 212 Y C 2.045 178.110 175.900 0.276 0.000 1.131 212 Y CA 1.806 60.015 58.100 0.181 0.000 1.121 212 Y CB -0.374 38.170 38.460 0.139 0.000 0.987 212 Y HN 0.193 nan 8.280 nan 0.000 0.495 213 L N -0.357 121.139 121.223 0.456 0.000 2.197 213 L HA -0.296 4.044 4.340 0.000 0.000 0.215 213 L C 2.045 179.166 176.870 0.418 0.000 1.095 213 L CA 0.983 56.047 54.840 0.374 0.000 0.764 213 L CB -0.651 41.574 42.059 0.276 0.000 0.897 213 L HN 0.348 nan 8.230 nan 0.000 0.436 214 L N -0.913 120.470 121.223 0.268 0.000 2.071 214 L HA -0.067 4.273 4.340 0.000 0.000 0.201 214 L C 2.288 179.190 176.870 0.054 0.000 1.076 214 L CA 1.525 56.461 54.840 0.160 0.000 0.755 214 L CB -1.093 41.022 42.059 0.093 0.000 0.915 214 L HN 0.233 nan 8.230 nan 0.000 0.445 215 N N -0.623 118.096 118.700 0.032 0.000 2.081 215 N HA -0.212 4.528 4.740 0.000 0.000 0.191 215 N C 1.623 176.987 175.510 -0.245 0.000 1.053 215 N CA 1.619 54.614 53.050 -0.091 0.000 0.846 215 N CB -0.533 37.940 38.487 -0.025 0.000 1.032 215 N HN 0.559 nan 8.380 nan 0.000 0.431 216 W N 2.970 124.074 121.300 -0.327 0.000 1.919 216 W HA -0.478 4.182 4.660 0.000 0.000 0.338 216 W C 1.414 177.757 176.519 -0.293 0.000 1.786 216 W CA 2.395 59.458 57.345 -0.470 0.000 2.074 216 W CB -1.527 27.427 29.460 -0.844 0.000 0.927 216 W HN 0.213 nan 8.180 nan 0.000 0.461 217 K N 1.518 121.282 120.400 -1.060 0.000 2.113 217 K HA -0.164 4.156 4.320 0.000 0.000 0.208 217 K C 2.031 178.388 176.600 -0.405 0.000 1.047 217 K CA 2.333 58.067 56.287 -0.922 0.000 0.928 217 K CB -0.723 31.004 32.500 -1.289 0.000 0.716 217 K HN 0.411 nan 8.250 nan 0.000 0.446 218 K N 0.455 120.655 120.400 -0.334 0.000 2.148 218 K HA -0.039 4.281 4.320 0.000 0.000 0.204 218 K C 2.071 178.620 176.600 -0.084 0.000 1.050 218 K CA 0.882 57.063 56.287 -0.176 0.000 0.942 218 K CB -0.136 32.278 32.500 -0.143 0.000 0.724 218 K HN -0.008 nan 8.250 nan 0.000 0.446 219 L N 0.447 121.636 121.223 -0.056 0.000 2.093 219 L HA -0.152 4.188 4.340 0.000 0.000 0.208 219 L C 1.923 178.822 176.870 0.048 0.000 1.085 219 L CA 1.571 56.426 54.840 0.024 0.000 0.755 219 L CB -0.301 41.800 42.059 0.069 0.000 0.904 219 L HN 0.111 nan 8.230 nan 0.000 0.435 220 I N -2.557 118.039 120.570 0.043 0.000 2.731 220 I HA -0.019 4.151 4.170 0.000 0.000 0.260 220 I C 1.182 177.313 176.117 0.022 0.000 1.138 220 I CA 0.615 61.954 61.300 0.066 0.000 1.461 220 I CB -0.174 37.894 38.000 0.112 0.000 1.128 220 I HN 0.079 nan 8.210 nan 0.000 0.438 221 Q N 2.335 122.118 119.800 -0.029 0.000 2.626 221 Q HA 0.265 4.605 4.340 0.000 0.000 0.239 221 Q C -1.840 174.133 176.000 -0.046 0.000 1.101 221 Q CA -1.419 54.361 55.803 -0.039 0.000 0.918 221 Q CB 1.316 30.009 28.738 -0.074 0.000 1.151 221 Q HN 0.216 nan 8.270 nan 0.000 0.531 222 P HA 0.080 nan 4.420 nan 0.000 0.251 222 P C 0.527 177.817 177.300 -0.016 0.000 1.223 222 P CA 0.308 63.398 63.100 -0.016 0.000 0.796 222 P CB 0.595 32.302 31.700 0.012 0.000 1.068 223 R N -1.812 118.680 120.500 -0.013 0.000 2.517 223 R HA 0.163 4.503 4.340 0.000 0.000 0.265 223 R C 0.767 177.062 176.300 -0.008 0.000 0.921 223 R CA 0.539 56.633 56.100 -0.009 0.000 1.054 223 R CB 0.233 30.534 30.300 0.002 0.000 1.340 223 R HN -0.028 nan 8.270 nan 0.000 0.551 224 T N -0.029 114.518 114.554 -0.012 0.000 13.608 224 T HA -0.324 4.026 4.350 0.000 0.000 0.419 224 T C 1.081 175.796 174.700 0.024 0.000 1.441 224 T CA 2.479 64.575 62.100 -0.006 0.000 2.350 224 T CB -1.499 67.359 68.868 -0.016 0.000 2.789 224 T HN 0.561 nan 8.240 nan 0.000 0.511 225 G N 0.080 108.905 108.800 0.041 0.000 2.143 225 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 225 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 225 G C 0.679 175.701 174.900 0.203 0.000 0.991 225 G CA 1.450 46.618 45.100 0.114 0.000 0.689 225 G HN 1.813 nan 8.290 nan 0.000 0.522 226 T N -1.530 113.092 114.554 0.112 0.000 3.148 226 T HA 0.171 4.521 4.350 0.000 0.000 0.253 226 T C 1.565 176.337 174.700 0.120 0.000 1.134 226 T CA 1.168 63.336 62.100 0.114 0.000 1.051 226 T CB -0.228 68.665 68.868 0.041 0.000 0.959 226 T HN 0.485 nan 8.240 nan 0.000 0.525 227 D N 0.260 120.700 120.400 0.066 0.000 2.407 227 D HA -0.124 4.516 4.640 0.000 0.000 0.234 227 D C 0.817 177.063 176.300 -0.091 0.000 1.029 227 D CA 0.434 54.412 54.000 -0.035 0.000 0.937 227 D CB -0.827 39.916 40.800 -0.094 0.000 0.882 227 D HN 0.520 nan 8.370 nan 0.000 0.531 228 H N -0.334 118.728 119.070 -0.014 0.000 2.572 228 H HA 0.159 4.715 4.556 0.000 0.000 0.278 228 H C 1.010 176.331 175.328 -0.011 0.000 1.050 228 H CA 0.252 56.293 56.048 -0.012 0.000 1.168 228 H CB 0.080 29.835 29.762 -0.011 0.000 1.316 228 H HN 0.137 nan 8.280 nan 0.000 0.610 229 M N -0.129 119.506 119.600 0.057 0.000 2.618 229 M HA 0.002 4.482 4.480 0.000 0.000 0.240 229 M C 1.130 177.436 176.300 0.010 0.000 1.123 229 M CA 0.393 55.712 55.300 0.031 0.000 1.060 229 M CB 0.041 32.651 32.600 0.017 0.000 1.535 229 M HN 0.205 nan 8.290 nan 0.000 0.507 230 V N -2.159 117.752 119.914 -0.004 0.000 3.431 230 V HA 0.090 4.210 4.120 0.000 0.000 0.253 230 V C 1.209 177.299 176.094 -0.006 0.000 1.184 230 V CA 0.373 62.663 62.300 -0.017 0.000 1.104 230 V CB 0.021 31.818 31.823 -0.044 0.000 0.799 230 V HN 0.225 nan 8.190 nan 0.000 0.462 231 S N 0.000 115.707 115.700 0.011 0.000 2.498 231 S HA 0.000 4.470 4.470 0.000 0.000 0.327 231 S CA 0.000 58.214 58.200 0.024 0.000 1.107 231 S CB 0.000 63.227 63.200 0.045 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517