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_o 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 0.452 123.279 122.820 0.013 0.000 1.841 7 A HA 0.122 4.442 4.320 -0.000 0.000 0.214 7 A C 1.995 179.591 177.584 0.019 0.000 1.195 7 A CA 1.649 53.695 52.037 0.014 0.000 0.611 7 A CB -0.760 18.248 19.000 0.013 0.000 0.835 7 A HN 0.580 nan 8.150 nan 0.000 0.443 8 L N -0.262 120.973 121.223 0.019 0.000 2.046 8 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 8 L C 2.504 179.391 176.870 0.028 0.000 1.077 8 L CA 1.241 56.095 54.840 0.024 0.000 0.747 8 L CB -0.422 41.650 42.059 0.021 0.000 0.896 8 L HN 0.439 nan 8.230 nan 0.000 0.432 9 I N -0.650 119.932 120.570 0.020 0.000 2.194 9 I HA -0.377 3.793 4.170 -0.000 0.000 0.246 9 I C 2.503 178.635 176.117 0.026 0.000 1.093 9 I CA 1.494 62.804 61.300 0.017 0.000 1.355 9 I CB -0.412 37.594 38.000 0.010 0.000 1.046 9 I HN 0.410 nan 8.210 nan 0.000 0.413 10 Q N 0.441 120.258 119.800 0.029 0.000 2.230 10 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 10 Q C 1.928 177.960 176.000 0.053 0.000 0.963 10 Q CA 1.016 56.841 55.803 0.036 0.000 0.866 10 Q CB -0.173 28.582 28.738 0.029 0.000 0.931 10 Q HN 0.572 nan 8.270 nan 0.000 0.452 11 N N 0.927 119.659 118.700 0.054 0.000 2.166 11 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 11 N C 1.882 177.459 175.510 0.113 0.000 1.019 11 N CA 1.033 54.124 53.050 0.067 0.000 0.856 11 N CB -0.318 38.203 38.487 0.055 0.000 0.993 11 N HN 0.252 nan 8.380 nan 0.000 0.426 12 L N 0.444 121.741 121.223 0.123 0.000 2.007 12 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 12 L C 2.543 179.571 176.870 0.263 0.000 1.073 12 L CA 0.888 55.854 54.840 0.211 0.000 0.744 12 L CB -0.526 41.577 42.059 0.074 0.000 0.898 12 L HN 0.100 nan 8.230 nan 0.000 0.435 13 R N 0.209 120.779 120.500 0.116 0.000 2.170 13 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 13 R C 1.830 178.223 176.300 0.155 0.000 1.145 13 R CA 1.611 57.776 56.100 0.108 0.000 0.984 13 R CB -0.189 30.143 30.300 0.055 0.000 0.869 13 R HN 0.423 nan 8.270 nan 0.000 0.455 14 D N -0.408 120.074 120.400 0.138 0.000 2.107 14 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 14 D C 1.698 178.058 176.300 0.101 0.000 0.978 14 D CA 1.847 55.910 54.000 0.104 0.000 0.852 14 D CB -0.092 40.750 40.800 0.071 0.000 1.008 14 D HN 0.267 nan 8.370 nan 0.000 0.458 15 S N -0.635 115.119 115.700 0.089 0.000 2.493 15 S HA -0.184 4.286 4.470 -0.000 0.000 0.243 15 S C 1.904 176.397 174.600 -0.179 0.000 0.991 15 S CA 0.756 58.936 58.200 -0.033 0.000 0.957 15 S CB -0.625 62.535 63.200 -0.067 0.000 0.756 15 S HN 0.304 nan 8.310 nan 0.000 0.521 16 Y N 2.561 122.875 120.300 0.024 0.000 2.262 16 Y HA 0.039 4.589 4.550 -0.000 0.000 0.295 16 Y C 3.170 179.090 175.900 0.033 0.000 1.121 16 Y CA 1.323 59.438 58.100 0.025 0.000 1.144 16 Y CB -0.862 37.611 38.460 0.021 0.000 1.043 16 Y HN 0.466 nan 8.280 nan 0.000 0.528 17 T N -2.221 112.430 114.554 0.163 0.000 2.995 17 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 17 T C 1.378 176.123 174.700 0.075 0.000 1.091 17 T CA 1.090 63.258 62.100 0.115 0.000 1.128 17 T CB -0.110 68.820 68.868 0.105 0.000 0.891 17 T HN 0.138 nan 8.240 nan 0.000 0.492 18 E N 2.121 122.347 120.200 0.043 0.000 2.478 18 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 18 E C 0.891 177.491 176.600 -0.001 0.000 1.046 18 E CA 0.815 57.227 56.400 0.020 0.000 0.870 18 E CB -0.158 29.542 29.700 0.001 0.000 0.818 18 E HN 0.821 nan 8.360 nan 0.000 0.527 19 T N -1.014 113.530 114.554 -0.016 0.000 3.532 19 T HA 0.444 4.794 4.350 -0.000 0.000 0.241 19 T C -0.331 174.381 174.700 0.021 0.000 1.238 19 T CA -0.575 61.511 62.100 -0.024 0.000 1.405 19 T CB -0.241 68.571 68.868 -0.094 0.000 0.971 19 T HN -0.011 nan 8.240 nan 0.000 0.640 20 S N -0.355 115.378 115.700 0.055 0.000 2.841 20 S HA 0.567 5.037 4.470 -0.000 0.000 0.283 20 S C -0.754 173.914 174.600 0.115 0.000 0.839 20 S CA -0.555 57.701 58.200 0.092 0.000 0.843 20 S CB 0.247 63.502 63.200 0.092 0.000 1.059 20 S HN 1.543 nan 8.310 nan 0.000 0.502 21 S N 1.191 116.980 115.700 0.148 0.000 2.660 21 S HA 0.596 5.066 4.470 -0.000 0.000 0.264 21 S C 0.122 174.874 174.600 0.255 0.000 1.131 21 S CA -0.459 57.857 58.200 0.194 0.000 0.846 21 S CB -0.121 63.179 63.200 0.167 0.000 1.151 21 S HN 1.705 nan 8.310 nan 0.000 0.486 22 F N 2.093 122.134 119.950 0.152 0.000 2.154 22 F HA 0.044 4.571 4.527 -0.000 0.000 0.301 22 F C 2.442 178.281 175.800 0.064 0.000 1.087 22 F CA 2.171 60.262 58.000 0.152 0.000 1.274 22 F CB -0.956 38.115 39.000 0.118 0.000 1.009 22 F HN 0.805 nan 8.300 nan 0.000 0.485 23 A N 0.024 122.851 122.820 0.012 0.000 1.917 23 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 23 A C 2.325 179.802 177.584 -0.179 0.000 1.182 23 A CA 2.380 54.336 52.037 -0.134 0.000 0.633 23 A CB -1.409 17.584 19.000 -0.013 0.000 0.819 23 A HN 0.301 nan 8.150 nan 0.000 0.448 24 V N 0.623 120.512 119.914 -0.043 0.000 2.255 24 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 24 V C 2.397 178.487 176.094 -0.006 0.000 1.038 24 V CA 1.662 63.967 62.300 0.008 0.000 1.008 24 V CB -0.746 31.195 31.823 0.197 0.000 0.645 24 V HN 0.524 nan 8.190 nan 0.000 0.449 25 I N -0.020 120.651 120.570 0.168 0.000 2.335 25 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 25 I C 2.551 178.558 176.117 -0.183 0.000 1.129 25 I CA 1.299 62.751 61.300 0.254 0.000 1.402 25 I CB -1.429 36.659 38.000 0.145 0.000 1.069 25 I HN 0.391 nan 8.210 nan 0.000 0.424 26 E N 1.116 121.048 120.200 -0.448 0.000 2.160 26 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 26 E C 1.956 178.282 176.600 -0.455 0.000 0.991 26 E CA 1.034 57.081 56.400 -0.589 0.000 0.810 26 E CB 0.014 29.208 29.700 -0.844 0.000 0.742 26 E HN 0.599 nan 8.360 nan 0.000 0.466 27 E N -1.127 118.746 120.200 -0.546 0.000 2.358 27 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 27 E C 1.790 177.980 176.600 -0.684 0.000 1.010 27 E CA 0.363 56.389 56.400 -0.623 0.000 0.856 27 E CB -0.066 29.199 29.700 -0.725 0.000 0.795 27 E HN 0.387 nan 8.360 nan 0.000 0.504 28 W N 1.029 122.190 121.300 -0.231 0.000 2.480 28 W HA 0.071 4.731 4.660 -0.000 0.000 0.299 28 W C 2.600 178.992 176.519 -0.211 0.000 1.187 28 W CA 0.546 57.768 57.345 -0.205 0.000 1.347 28 W CB -0.413 28.911 29.460 -0.227 0.000 1.121 28 W HN 0.001 nan 8.180 nan 0.000 0.533 29 A N 1.063 123.834 122.820 -0.082 0.000 1.865 29 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 29 A C 2.111 179.635 177.584 -0.101 0.000 1.191 29 A CA 2.771 54.735 52.037 -0.122 0.000 0.623 29 A CB -1.383 17.491 19.000 -0.210 0.000 0.826 29 A HN 0.206 nan 8.150 nan 0.000 0.444 30 A N -0.675 122.050 122.820 -0.158 0.000 1.877 30 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 30 A C 2.439 179.948 177.584 -0.126 0.000 1.186 30 A CA 2.018 53.970 52.037 -0.143 0.000 0.620 30 A CB -1.432 17.456 19.000 -0.188 0.000 0.822 30 A HN 0.752 nan 8.150 nan 0.000 0.443 31 G N -0.579 108.123 108.800 -0.163 0.000 2.433 31 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 31 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 31 G C 1.581 176.453 174.900 -0.047 0.000 1.186 31 G CA 1.823 46.844 45.100 -0.130 0.000 0.779 31 G HN 0.811 nan 8.290 nan 0.000 0.543 32 T N -0.994 113.556 114.554 -0.006 0.000 3.317 32 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 32 T C 1.878 176.577 174.700 -0.002 0.000 1.106 32 T CA 0.502 62.612 62.100 0.018 0.000 0.986 32 T CB 0.127 69.024 68.868 0.048 0.000 1.010 32 T HN 0.228 nan 8.240 nan 0.000 0.560 33 L N -0.121 121.089 121.223 -0.022 0.000 2.116 33 L HA 0.176 4.516 4.340 -0.000 0.000 0.200 33 L C 2.788 179.649 176.870 -0.014 0.000 1.084 33 L CA 0.640 55.468 54.840 -0.019 0.000 0.766 33 L CB -0.344 41.695 42.059 -0.034 0.000 0.930 33 L HN 0.215 nan 8.230 nan 0.000 0.453 34 Q N 0.119 119.905 119.800 -0.023 0.000 2.187 34 Q HA -0.245 4.095 4.340 -0.000 0.000 0.199 34 Q C 1.811 177.804 176.000 -0.012 0.000 0.957 34 Q CA 1.479 57.270 55.803 -0.019 0.000 0.857 34 Q CB -0.328 28.392 28.738 -0.029 0.000 0.929 34 Q HN 0.655 nan 8.270 nan 0.000 0.453 35 E N 0.940 121.134 120.200 -0.011 0.000 2.396 35 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 35 E C 1.818 178.422 176.600 0.007 0.000 1.023 35 E CA 0.443 56.843 56.400 -0.001 0.000 0.857 35 E CB -0.224 29.478 29.700 0.004 0.000 0.775 35 E HN 0.548 nan 8.360 nan 0.000 0.525 36 I N 1.026 121.600 120.570 0.007 0.000 2.454 36 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 36 I C 2.260 178.385 176.117 0.012 0.000 1.156 36 I CA 0.778 62.086 61.300 0.013 0.000 1.433 36 I CB -0.234 37.774 38.000 0.013 0.000 1.082 36 I HN 0.065 nan 8.210 nan 0.000 0.432 37 E N 0.940 121.143 120.200 0.006 0.000 2.085 37 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 37 E C 2.266 178.870 176.600 0.006 0.000 0.994 37 E CA 1.521 57.923 56.400 0.003 0.000 0.801 37 E CB -0.526 29.173 29.700 -0.002 0.000 0.743 37 E HN 0.559 nan 8.360 nan 0.000 0.453 38 G N 0.887 109.692 108.800 0.009 0.000 2.479 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 38 G C 1.622 176.537 174.900 0.025 0.000 1.115 38 G CA 0.698 45.807 45.100 0.015 0.000 0.757 38 G HN 0.230 nan 8.290 nan 0.000 0.560 39 I N 0.283 120.870 120.570 0.027 0.000 2.810 39 I HA 0.155 4.325 4.170 -0.000 0.000 0.262 39 I C 2.989 179.129 176.117 0.040 0.000 1.131 39 I CA 0.624 61.950 61.300 0.044 0.000 1.453 39 I CB -0.143 37.885 38.000 0.046 0.000 1.161 39 I HN 0.110 nan 8.210 nan 0.000 0.444 40 A N 1.075 123.908 122.820 0.021 0.000 2.125 40 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 40 A C 2.238 179.808 177.584 -0.023 0.000 1.156 40 A CA 1.403 53.443 52.037 0.004 0.000 0.671 40 A CB -0.272 18.729 19.000 0.001 0.000 0.794 40 A HN 0.224 nan 8.150 nan 0.000 0.459 41 K N -0.762 119.632 120.400 -0.010 0.000 2.121 41 K HA 0.192 4.512 4.320 -0.000 0.000 0.203 41 K C 2.211 178.803 176.600 -0.013 0.000 1.041 41 K CA 1.021 57.296 56.287 -0.020 0.000 0.969 41 K CB -0.775 31.724 32.500 -0.002 0.000 0.799 41 K HN 0.345 nan 8.250 nan 0.000 0.456 42 A N 1.762 124.602 122.820 0.032 0.000 2.194 42 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 42 A C 2.097 179.731 177.584 0.084 0.000 1.162 42 A CA 1.866 53.951 52.037 0.080 0.000 0.674 42 A CB -0.456 18.626 19.000 0.136 0.000 0.789 42 A HN 0.332 nan 8.150 nan 0.000 0.470 43 A N -0.158 122.675 122.820 0.023 0.000 1.903 43 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 43 A C 2.474 179.807 177.584 -0.418 0.000 1.387 43 A CA 1.455 53.485 52.037 -0.012 0.000 0.604 43 A CB -1.466 17.514 19.000 -0.035 0.000 1.043 43 A HN 1.232 nan 8.150 nan 0.000 0.481 44 A N -0.162 122.292 122.820 -0.609 0.000 2.067 44 A HA -0.307 4.013 4.320 -0.000 0.000 0.224 44 A C 1.800 179.243 177.584 -0.234 0.000 1.172 44 A CA 2.318 54.007 52.037 -0.579 0.000 0.662 44 A CB -0.812 18.032 19.000 -0.259 0.000 0.814 44 A HN 0.722 nan 8.150 nan 0.000 0.468 45 E N -0.667 119.475 120.200 -0.097 0.000 2.028 45 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 45 E C 2.376 179.022 176.600 0.077 0.000 0.988 45 E CA 0.918 57.322 56.400 0.007 0.000 0.799 45 E CB -0.312 29.401 29.700 0.022 0.000 0.755 45 E HN 0.634 nan 8.360 nan 0.000 0.447 46 A N 1.156 124.062 122.820 0.144 0.000 2.019 46 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 46 A C 1.595 179.316 177.584 0.228 0.000 1.164 46 A CA 1.498 53.642 52.037 0.178 0.000 0.644 46 A CB -0.643 18.461 19.000 0.174 0.000 0.805 46 A HN 0.206 nan 8.150 nan 0.000 0.449 47 H N -0.442 118.641 119.070 0.021 0.000 2.276 47 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 47 H C 2.444 177.785 175.328 0.022 0.000 1.073 47 H CA 1.051 57.111 56.048 0.021 0.000 1.311 47 H CB -1.133 28.642 29.762 0.022 0.000 1.379 47 H HN 0.398 nan 8.280 nan 0.000 0.494 48 G N 0.427 109.328 108.800 0.169 0.000 2.475 48 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 48 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 48 G C 1.731 176.677 174.900 0.076 0.000 1.125 48 G CA 1.483 46.639 45.100 0.093 0.000 0.755 48 G HN 0.335 nan 8.290 nan 0.000 0.565 49 V N 1.065 121.027 119.914 0.079 0.000 2.548 49 V HA -0.042 4.078 4.120 -0.000 0.000 0.249 49 V C 2.677 178.799 176.094 0.047 0.000 1.055 49 V CA 1.061 63.396 62.300 0.058 0.000 1.065 49 V CB -0.258 31.597 31.823 0.053 0.000 0.681 49 V HN 0.419 nan 8.190 nan 0.000 0.462 50 I N -0.313 120.285 120.570 0.047 0.000 2.493 50 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 50 I C 2.660 178.795 176.117 0.030 0.000 1.160 50 I CA 1.202 62.517 61.300 0.025 0.000 1.445 50 I CB -0.446 37.554 38.000 -0.000 0.000 1.086 50 I HN 0.237 nan 8.210 nan 0.000 0.433 51 R N 0.966 121.495 120.500 0.048 0.000 2.115 51 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 51 R C 1.875 178.222 176.300 0.077 0.000 1.111 51 R CA 1.143 57.282 56.100 0.065 0.000 0.976 51 R CB -0.257 30.084 30.300 0.068 0.000 0.870 51 R HN 0.489 nan 8.270 nan 0.000 0.445 52 N N -0.099 118.636 118.700 0.059 0.000 2.300 52 N HA -0.043 4.697 4.740 -0.000 0.000 0.179 52 N C 1.507 177.038 175.510 0.035 0.000 1.016 52 N CA 0.977 54.061 53.050 0.057 0.000 0.876 52 N CB 0.006 38.519 38.487 0.043 0.000 0.979 52 N HN 0.038 nan 8.380 nan 0.000 0.432 53 S N 0.248 115.957 115.700 0.015 0.000 2.388 53 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 53 S C 2.012 176.575 174.600 -0.062 0.000 1.034 53 S CA 0.838 59.028 58.200 -0.017 0.000 0.963 53 S CB -0.306 62.890 63.200 -0.007 0.000 0.827 53 S HN 0.304 nan 8.310 nan 0.000 0.481 54 T N 0.216 114.746 114.554 -0.041 0.000 2.833 54 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 54 T C -0.311 174.253 174.700 -0.228 0.000 1.054 54 T CA 1.209 63.256 62.100 -0.087 0.000 1.135 54 T CB -0.160 68.713 68.868 0.007 0.000 0.869 54 T HN 0.319 nan 8.240 nan 0.000 0.466 55 Y N 0.052 120.357 120.300 0.009 0.000 2.541 55 Y HA 0.522 5.072 4.550 -0.000 0.000 0.350 55 Y C 0.245 176.150 175.900 0.008 0.000 1.075 55 Y CA -1.150 56.955 58.100 0.008 0.000 1.302 55 Y CB 1.378 39.842 38.460 0.007 0.000 1.094 55 Y HN 0.005 nan 8.280 nan 0.000 0.579 56 G N 2.963 111.806 108.800 0.072 0.000 4.341 56 G HA2 0.100 4.060 3.960 -0.000 0.000 0.252 56 G HA3 0.100 4.060 3.960 -0.000 0.000 0.252 56 G C -0.917 173.992 174.900 0.014 0.000 2.181 56 G CA -0.949 44.195 45.100 0.072 0.000 0.602 56 G HN 0.386 nan 8.290 nan 0.000 0.346 57 R N 1.694 122.223 120.500 0.048 0.000 2.501 57 R HA 0.340 4.680 4.340 -0.000 0.000 0.319 57 R C 1.230 177.532 176.300 0.004 0.000 0.913 57 R CA 1.013 57.117 56.100 0.007 0.000 1.104 57 R CB -0.084 30.279 30.300 0.105 0.000 0.901 57 R HN 1.650 nan 8.270 nan 0.000 0.407 58 A N 2.694 125.500 122.820 -0.023 0.000 6.458 58 A HA -0.273 4.047 4.320 -0.000 0.000 0.279 58 A C 0.066 177.648 177.584 -0.003 0.000 2.024 58 A CA 1.422 53.451 52.037 -0.013 0.000 0.770 58 A CB -0.507 18.490 19.000 -0.004 0.000 1.107 58 A HN 0.899 nan 8.150 nan 0.000 0.396 59 Q N -3.356 116.443 119.800 -0.001 0.000 3.025 59 Q HA 0.495 4.835 4.340 -0.000 0.000 0.333 59 Q C -0.659 175.343 176.000 0.002 0.000 0.808 59 Q CA 0.139 55.943 55.803 0.002 0.000 0.927 59 Q CB 0.236 28.974 28.738 0.000 0.000 1.413 59 Q HN 2.378 nan 8.270 nan 0.000 0.486 60 A N 1.005 123.827 122.820 0.003 0.000 2.610 60 A HA 0.371 4.691 4.320 -0.000 0.000 0.291 60 A C -0.053 177.535 177.584 0.006 0.000 1.116 60 A CA 0.867 52.907 52.037 0.004 0.000 0.963 60 A CB 0.344 19.346 19.000 0.004 0.000 1.220 60 A HN 0.560 nan 8.150 nan 0.000 0.530 61 E N 0.319 120.521 120.200 0.004 0.000 9.128 61 E HA -0.215 4.135 4.350 -0.000 0.000 0.466 61 E C -0.943 175.659 176.600 0.003 0.000 1.362 61 E CA 1.206 57.609 56.400 0.004 0.000 2.366 61 E CB -0.494 29.213 29.700 0.012 0.000 1.025 61 E HN 0.479 nan 8.360 nan 0.000 0.333 62 K N 0.629 121.029 120.400 0.000 0.000 1.032 62 K HA -0.006 4.314 4.320 -0.000 0.000 1.058 62 K C -1.072 175.521 176.600 -0.011 0.000 0.527 62 K CA 0.744 57.030 56.287 -0.003 0.000 0.772 62 K CB -0.837 31.663 32.500 0.001 0.000 3.528 62 K HN 0.573 nan 8.250 nan 0.000 0.104 63 S N 3.425 119.113 115.700 -0.020 0.000 4.588 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.498 63 S C -1.615 172.969 174.600 -0.027 0.000 0.720 63 S CA 0.194 58.376 58.200 -0.031 0.000 1.257 63 S CB -0.545 62.633 63.200 -0.037 0.000 1.968 63 S HN 0.329 nan 8.310 nan 0.000 0.362 64 P HA 0.106 nan 4.420 nan 0.000 0.261 64 P C 0.472 177.760 177.300 -0.021 0.000 1.203 64 P CA -0.046 63.041 63.100 -0.021 0.000 0.767 64 P CB 0.648 32.335 31.700 -0.022 0.000 0.785 65 E N 2.028 122.220 120.200 -0.013 0.000 2.106 65 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 65 E C 1.840 178.436 176.600 -0.006 0.000 0.984 65 E CA 1.050 57.444 56.400 -0.011 0.000 0.806 65 E CB 0.035 29.731 29.700 -0.007 0.000 0.750 65 E HN 0.586 nan 8.360 nan 0.000 0.458 66 Q N 0.153 119.951 119.800 -0.002 0.000 2.230 66 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 66 Q C 2.232 178.235 176.000 0.005 0.000 0.963 66 Q CA 0.618 56.424 55.803 0.004 0.000 0.866 66 Q CB 0.150 28.893 28.738 0.009 0.000 0.931 66 Q HN 0.344 nan 8.270 nan 0.000 0.452 67 L N 0.458 121.679 121.223 -0.004 0.000 2.027 67 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 67 L C 2.472 179.335 176.870 -0.012 0.000 1.074 67 L CA 1.056 55.891 54.840 -0.008 0.000 0.745 67 L CB -0.873 41.171 42.059 -0.024 0.000 0.898 67 L HN 0.335 nan 8.230 nan 0.000 0.433 68 L N -1.403 119.807 121.223 -0.022 0.000 2.191 68 L HA 0.056 4.396 4.340 -0.000 0.000 0.212 68 L C 2.290 179.160 176.870 0.001 0.000 1.103 68 L CA 1.765 56.592 54.840 -0.020 0.000 0.769 68 L CB -1.358 40.684 42.059 -0.029 0.000 0.908 68 L HN 0.051 nan 8.230 nan 0.000 0.438 69 G N -0.041 108.763 108.800 0.006 0.000 2.432 69 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 69 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 69 G C 1.373 176.291 174.900 0.031 0.000 1.135 69 G CA 1.016 46.125 45.100 0.015 0.000 0.767 69 G HN 0.298 nan 8.290 nan 0.000 0.550 70 V N 0.853 120.787 119.914 0.034 0.000 2.273 70 V HA -0.008 4.112 4.120 -0.000 0.000 0.242 70 V C 2.859 179.000 176.094 0.079 0.000 1.035 70 V CA 1.152 63.485 62.300 0.055 0.000 1.013 70 V CB -0.420 31.429 31.823 0.043 0.000 0.652 70 V HN 0.318 nan 8.190 nan 0.000 0.452 71 L N -0.330 120.923 121.223 0.051 0.000 2.127 71 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 71 L C 2.682 179.622 176.870 0.117 0.000 1.089 71 L CA 1.407 56.292 54.840 0.074 0.000 0.757 71 L CB -0.761 41.313 42.059 0.024 0.000 0.899 71 L HN 0.374 nan 8.230 nan 0.000 0.434 72 Q N 0.311 120.153 119.800 0.070 0.000 2.119 72 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 72 Q C 2.348 178.391 176.000 0.071 0.000 0.972 72 Q CA 1.419 57.255 55.803 0.055 0.000 0.847 72 Q CB -0.053 28.700 28.738 0.024 0.000 0.903 72 Q HN 0.450 nan 8.270 nan 0.000 0.433 73 R N -1.026 119.526 120.500 0.086 0.000 2.115 73 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 73 R C 2.072 178.451 176.300 0.132 0.000 1.100 73 R CA 1.099 57.252 56.100 0.088 0.000 0.980 73 R CB -0.125 30.224 30.300 0.081 0.000 0.875 73 R HN 0.275 nan 8.270 nan 0.000 0.445 74 Y N 0.897 121.218 120.300 0.036 0.000 2.153 74 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 74 Y C 2.405 178.334 175.900 0.050 0.000 1.119 74 Y CA 1.366 59.494 58.100 0.047 0.000 1.116 74 Y CB -0.113 38.379 38.460 0.053 0.000 1.004 74 Y HN -0.054 nan 8.280 nan 0.000 0.501 75 Q N 0.020 119.988 119.800 0.281 0.000 2.234 75 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 75 Q C 1.576 177.599 176.000 0.039 0.000 0.980 75 Q CA 1.933 57.820 55.803 0.141 0.000 0.869 75 Q CB -0.221 28.609 28.738 0.152 0.000 0.912 75 Q HN 0.604 nan 8.270 nan 0.000 0.436 76 D N -0.413 120.011 120.400 0.039 0.000 2.097 76 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 76 D C 1.720 178.046 176.300 0.045 0.000 0.984 76 D CA 0.784 54.794 54.000 0.017 0.000 0.826 76 D CB -0.034 40.776 40.800 0.016 0.000 0.973 76 D HN 0.221 nan 8.370 nan 0.000 0.460 77 L N 0.083 121.299 121.223 -0.012 0.000 2.056 77 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 77 L C 2.266 179.101 176.870 -0.057 0.000 1.078 77 L CA 1.431 56.251 54.840 -0.033 0.000 0.749 77 L CB -0.708 41.300 42.059 -0.084 0.000 0.901 77 L HN 0.237 nan 8.230 nan 0.000 0.433 78 C N -0.397 118.801 119.300 -0.169 0.000 2.401 78 C HA -0.255 4.205 4.460 -0.000 0.000 0.276 78 C C 2.764 177.755 174.990 0.001 0.000 1.233 78 C CA 1.146 60.082 59.018 -0.137 0.000 1.753 78 C CB -1.527 26.099 27.740 -0.189 0.000 2.029 78 C HN 0.709 nan 8.230 nan 0.000 0.478 79 H N 1.794 120.837 119.070 -0.046 0.000 2.265 79 H HA -0.137 4.419 4.556 -0.000 0.000 0.295 79 H C 1.935 177.295 175.328 0.054 0.000 1.084 79 H CA 2.283 58.333 56.048 0.005 0.000 1.261 79 H CB -0.667 29.092 29.762 -0.005 0.000 1.360 79 H HN 0.477 nan 8.280 nan 0.000 0.487 80 N N 0.651 119.400 118.700 0.082 0.000 2.011 80 N HA -0.164 4.576 4.740 -0.000 0.000 0.199 80 N C 2.337 177.824 175.510 -0.038 0.000 1.047 80 N CA 1.708 54.777 53.050 0.030 0.000 0.863 80 N CB -0.797 37.761 38.487 0.119 0.000 1.056 80 N HN 0.199 nan 8.380 nan 0.000 0.427 81 V N 1.251 121.163 119.914 -0.003 0.000 2.250 81 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 81 V C 2.186 178.246 176.094 -0.056 0.000 1.060 81 V CA 2.014 64.304 62.300 -0.016 0.000 1.030 81 V CB -0.893 30.926 31.823 -0.008 0.000 0.643 81 V HN 0.326 nan 8.190 nan 0.000 0.445 82 Y N 0.173 120.383 120.300 -0.151 0.000 2.151 82 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 82 Y C 2.550 178.322 175.900 -0.213 0.000 1.166 82 Y CA 2.045 60.047 58.100 -0.163 0.000 1.163 82 Y CB -0.549 37.826 38.460 -0.142 0.000 0.974 82 Y HN 0.301 nan 8.280 nan 0.000 0.511 83 C N 0.294 119.498 119.300 -0.159 0.000 2.446 83 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 83 C C 2.558 177.310 174.990 -0.397 0.000 1.275 83 C CA 1.282 60.148 59.018 -0.253 0.000 1.727 83 C CB -1.167 26.447 27.740 -0.210 0.000 2.010 83 C HN 0.623 nan 8.230 nan 0.000 0.486 84 Q N 0.921 120.505 119.800 -0.360 0.000 2.124 84 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 84 Q C 2.484 177.992 176.000 -0.820 0.000 0.977 84 Q CA 1.720 57.142 55.803 -0.634 0.000 0.850 84 Q CB -0.299 28.392 28.738 -0.078 0.000 0.901 84 Q HN 0.756 nan 8.270 nan 0.000 0.429 85 A N 1.239 123.748 122.820 -0.518 0.000 1.855 85 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 85 A C 1.923 179.194 177.584 -0.521 0.000 1.191 85 A CA 1.061 52.821 52.037 -0.462 0.000 0.613 85 A CB -0.330 18.463 19.000 -0.344 0.000 0.829 85 A HN 0.142 nan 8.150 nan 0.000 0.442 86 E N -0.091 119.759 120.200 -0.584 0.000 2.333 86 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 86 E C 1.885 178.236 176.600 -0.414 0.000 1.010 86 E CA 1.576 57.677 56.400 -0.498 0.000 0.841 86 E CB -0.482 28.901 29.700 -0.529 0.000 0.757 86 E HN 0.659 nan 8.360 nan 0.000 0.508 87 T N 0.481 114.690 114.554 -0.574 0.000 2.937 87 T HA 0.075 4.425 4.350 -0.000 0.000 0.260 87 T C 2.090 176.503 174.700 -0.477 0.000 1.051 87 T CA 0.335 62.097 62.100 -0.563 0.000 1.141 87 T CB 0.052 68.343 68.868 -0.962 0.000 0.879 87 T HN 0.127 nan 8.240 nan 0.000 0.459 88 I N 1.056 121.269 120.570 -0.595 0.000 2.252 88 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 88 I C 2.828 178.845 176.117 -0.167 0.000 1.102 88 I CA 1.082 62.182 61.300 -0.334 0.000 1.385 88 I CB -0.404 37.403 38.000 -0.322 0.000 1.064 88 I HN 0.131 nan 8.210 nan 0.000 0.414 89 R N 1.140 121.515 120.500 -0.208 0.000 2.083 89 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 89 R C 2.354 178.594 176.300 -0.100 0.000 1.137 89 R CA 2.486 58.502 56.100 -0.141 0.000 0.951 89 R CB -0.415 29.777 30.300 -0.180 0.000 0.851 89 R HN 0.405 nan 8.270 nan 0.000 0.434 90 T N -0.311 114.172 114.554 -0.119 0.000 2.684 90 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 90 T C 1.994 176.690 174.700 -0.008 0.000 1.036 90 T CA 1.500 63.564 62.100 -0.060 0.000 1.148 90 T CB -0.634 68.199 68.868 -0.059 0.000 0.863 90 T HN 0.070 nan 8.240 nan 0.000 0.436 91 V N 1.461 121.376 119.914 0.001 0.000 2.469 91 V HA -0.139 3.981 4.120 -0.000 0.000 0.251 91 V C 2.484 178.626 176.094 0.080 0.000 1.064 91 V CA 1.456 63.796 62.300 0.067 0.000 1.066 91 V CB -0.706 31.184 31.823 0.111 0.000 0.667 91 V HN 0.516 nan 8.190 nan 0.000 0.461 92 I N 0.146 120.749 120.570 0.055 0.000 2.296 92 I HA -0.083 4.087 4.170 -0.000 0.000 0.242 92 I C 2.655 178.788 176.117 0.026 0.000 1.087 92 I CA 1.153 62.486 61.300 0.055 0.000 1.393 92 I CB -0.699 37.327 38.000 0.043 0.000 1.093 92 I HN 0.242 nan 8.210 nan 0.000 0.421 93 A N 1.201 124.018 122.820 -0.004 0.000 2.084 93 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 93 A C 2.062 179.653 177.584 0.011 0.000 1.161 93 A CA 1.435 53.463 52.037 -0.016 0.000 0.653 93 A CB -0.648 18.331 19.000 -0.035 0.000 0.802 93 A HN 0.378 nan 8.150 nan 0.000 0.457 94 I N -1.496 119.094 120.570 0.033 0.000 3.251 94 I HA 0.010 4.180 4.170 -0.000 0.000 0.277 94 I C 1.722 177.875 176.117 0.060 0.000 1.268 94 I CA 0.997 62.329 61.300 0.054 0.000 1.449 94 I CB -0.848 37.202 38.000 0.083 0.000 1.083 94 I HN 0.160 nan 8.210 nan 0.000 0.464 95 R N -0.122 120.413 120.500 0.058 0.000 2.472 95 R HA 0.345 4.685 4.340 -0.000 0.000 0.279 95 R C 0.352 176.686 176.300 0.057 0.000 0.953 95 R CA -0.060 56.077 56.100 0.062 0.000 1.088 95 R CB 0.063 30.407 30.300 0.073 0.000 1.197 95 R HN 0.138 nan 8.270 nan 0.000 0.536 96 I N 3.931 124.532 120.570 0.052 0.000 2.421 96 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 96 I C -1.466 174.692 176.117 0.069 0.000 1.089 96 I CA -1.560 59.782 61.300 0.069 0.000 1.354 96 I CB 0.489 38.529 38.000 0.068 0.000 1.413 96 I HN -0.019 nan 8.210 nan 0.000 0.513 97 P HA -0.021 nan 4.420 nan 0.000 0.272 97 P C -0.260 177.082 177.300 0.069 0.000 1.254 97 P CA -0.454 62.681 63.100 0.058 0.000 0.795 97 P CB 0.534 32.261 31.700 0.046 0.000 1.022 98 E N 0.326 120.559 120.200 0.054 0.000 2.480 98 E HA -0.131 4.218 4.350 -0.000 0.000 0.258 98 E C -0.105 176.539 176.600 0.073 0.000 0.984 98 E CA -0.062 56.375 56.400 0.061 0.000 0.930 98 E CB -0.073 29.649 29.700 0.036 0.000 0.936 98 E HN 0.401 nan 8.360 nan 0.000 0.466 99 H N 5.095 124.175 119.070 0.016 0.000 3.046 99 H HA 0.101 4.657 4.556 -0.000 0.000 0.303 99 H C -0.415 174.915 175.328 0.003 0.000 1.002 99 H CA 0.892 56.947 56.048 0.011 0.000 1.460 99 H CB 0.318 30.087 29.762 0.013 0.000 1.493 99 H HN 0.581 nan 8.280 nan 0.000 0.559 100 K N 2.343 122.397 120.400 -0.576 0.000 2.580 100 K HA 0.258 4.578 4.320 -0.000 0.000 0.288 100 K C -0.758 175.618 176.600 -0.373 0.000 1.041 100 K CA -1.011 55.001 56.287 -0.459 0.000 0.855 100 K CB 0.697 33.082 32.500 -0.192 0.000 1.543 100 K HN 0.333 nan 8.250 nan 0.000 0.388 101 E N 0.457 120.524 120.200 -0.222 0.000 2.405 101 E HA 0.207 4.557 4.350 -0.000 0.000 0.214 101 E C -1.224 175.318 176.600 -0.096 0.000 1.101 101 E CA -0.007 56.307 56.400 -0.144 0.000 1.254 101 E CB 0.507 30.144 29.700 -0.104 0.000 1.240 101 E HN 0.369 nan 8.360 nan 0.000 0.439 102 E N -0.996 119.149 120.200 -0.092 0.000 2.458 102 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 102 E C -0.610 175.956 176.600 -0.057 0.000 1.004 102 E CA -0.891 55.469 56.400 -0.066 0.000 0.823 102 E CB 1.141 30.805 29.700 -0.060 0.000 1.396 102 E HN -0.103 nan 8.360 nan 0.000 0.463 103 D N 0.141 120.513 120.400 -0.047 0.000 3.044 103 D HA -0.197 4.443 4.640 -0.000 0.000 0.223 103 D C 0.373 176.652 176.300 -0.034 0.000 1.191 103 D CA 0.685 54.663 54.000 -0.037 0.000 0.881 103 D CB -0.638 40.144 40.800 -0.030 0.000 1.115 103 D HN 0.319 nan 8.370 nan 0.000 0.408 104 N N -0.147 118.528 118.700 -0.042 0.000 2.627 104 N HA -0.031 4.709 4.740 -0.000 0.000 0.196 104 N C 1.496 176.986 175.510 -0.032 0.000 1.268 104 N CA 0.363 53.389 53.050 -0.040 0.000 0.904 104 N CB 0.047 38.500 38.487 -0.055 0.000 1.016 104 N HN 0.491 nan 8.380 nan 0.000 0.448 105 L N -0.600 120.606 121.223 -0.029 0.000 2.023 105 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 105 L C 2.505 179.364 176.870 -0.019 0.000 1.073 105 L CA 1.260 56.084 54.840 -0.027 0.000 0.745 105 L CB -0.871 41.169 42.059 -0.032 0.000 0.900 105 L HN 0.152 nan 8.230 nan 0.000 0.435 106 G N 0.124 108.913 108.800 -0.019 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 1.600 176.511 174.900 0.019 0.000 1.171 106 G CA 1.005 46.098 45.100 -0.012 0.000 0.775 106 G HN 0.179 nan 8.290 nan 0.000 0.543 107 V N 1.899 121.830 119.914 0.029 0.000 2.282 107 V HA -0.216 3.903 4.120 -0.000 0.000 0.249 107 V C 3.343 179.498 176.094 0.101 0.000 1.057 107 V CA 2.120 64.466 62.300 0.076 0.000 1.032 107 V CB -1.270 30.580 31.823 0.045 0.000 0.645 107 V HN 0.487 nan 8.190 nan 0.000 0.447 108 A N 0.048 122.882 122.820 0.023 0.000 1.892 108 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 108 A C 2.435 180.064 177.584 0.075 0.000 1.188 108 A CA 2.429 54.476 52.037 0.016 0.000 0.631 108 A CB -0.906 18.088 19.000 -0.012 0.000 0.822 108 A HN 0.346 nan 8.150 nan 0.000 0.447 109 V N 0.132 120.077 119.914 0.053 0.000 2.252 109 V HA -0.396 3.724 4.120 -0.000 0.000 0.249 109 V C 2.690 178.834 176.094 0.084 0.000 1.056 109 V CA 2.462 64.793 62.300 0.051 0.000 1.022 109 V CB -1.117 30.717 31.823 0.018 0.000 0.641 109 V HN 0.686 nan 8.190 nan 0.000 0.445 110 Q N -0.806 119.055 119.800 0.101 0.000 2.062 110 Q HA -0.305 4.035 4.340 -0.000 0.000 0.209 110 Q C 2.210 178.265 176.000 0.092 0.000 0.996 110 Q CA 2.437 58.300 55.803 0.099 0.000 0.859 110 Q CB -0.412 28.393 28.738 0.111 0.000 0.920 110 Q HN 0.725 nan 8.270 nan 0.000 0.415 111 H N 0.117 119.204 119.070 0.027 0.000 2.319 111 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 111 H C 2.048 177.391 175.328 0.025 0.000 1.092 111 H CA 1.602 57.665 56.048 0.024 0.000 1.302 111 H CB -0.404 29.371 29.762 0.022 0.000 1.373 111 H HN 0.381 nan 8.280 nan 0.000 0.497 112 A N 0.222 123.133 122.820 0.152 0.000 1.883 112 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 112 A C 2.631 180.257 177.584 0.071 0.000 1.186 112 A CA 2.061 54.154 52.037 0.093 0.000 0.624 112 A CB -0.982 18.061 19.000 0.073 0.000 0.822 112 A HN 0.258 nan 8.150 nan 0.000 0.444 113 V N -0.049 119.908 119.914 0.071 0.000 2.407 113 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 113 V C 2.528 178.649 176.094 0.044 0.000 1.055 113 V CA 1.845 64.187 62.300 0.071 0.000 1.049 113 V CB -0.794 31.086 31.823 0.094 0.000 0.662 113 V HN 0.554 nan 8.190 nan 0.000 0.455 114 L N -0.580 120.652 121.223 0.016 0.000 2.083 114 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 114 L C 2.596 179.459 176.870 -0.012 0.000 1.083 114 L CA 1.670 56.495 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 0.284 nan 8.230 nan 0.000 0.433 115 K N -0.195 120.213 120.400 0.014 0.000 2.148 115 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 115 K C 2.032 178.647 176.600 0.026 0.000 1.050 115 K CA 1.196 57.498 56.287 0.023 0.000 0.942 115 K CB -0.047 32.478 32.500 0.042 0.000 0.724 115 K HN 0.277 nan 8.250 nan 0.000 0.446 116 I N 0.588 121.178 120.570 0.034 0.000 2.286 116 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 116 I C 1.868 178.001 176.117 0.027 0.000 1.104 116 I CA 1.140 62.463 61.300 0.039 0.000 1.397 116 I CB 0.090 38.121 38.000 0.051 0.000 1.072 116 I HN 0.138 nan 8.210 nan 0.000 0.417 117 I N 1.187 121.765 120.570 0.013 0.000 2.163 117 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 117 I C 2.236 178.339 176.117 -0.024 0.000 1.085 117 I CA 1.988 63.278 61.300 -0.016 0.000 1.347 117 I CB -0.609 37.366 38.000 -0.043 0.000 1.044 117 I HN 0.366 nan 8.210 nan 0.000 0.408 118 D N 1.099 121.487 120.400 -0.019 0.000 2.154 118 D HA -0.278 4.362 4.640 -0.000 0.000 0.190 118 D C 2.025 178.331 176.300 0.010 0.000 1.003 118 D CA 1.905 55.898 54.000 -0.012 0.000 0.849 118 D CB -0.060 40.736 40.800 -0.006 0.000 0.942 118 D HN 0.337 nan 8.370 nan 0.000 0.446 119 E N -0.314 119.898 120.200 0.020 0.000 2.058 119 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 119 E C 2.401 179.023 176.600 0.036 0.000 0.997 119 E CA 0.562 56.980 56.400 0.031 0.000 0.801 119 E CB -0.248 29.477 29.700 0.043 0.000 0.746 119 E HN 0.373 nan 8.360 nan 0.000 0.450 120 L N 1.104 122.347 121.223 0.034 0.000 2.013 120 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 120 L C 2.323 179.221 176.870 0.045 0.000 1.073 120 L CA 1.607 56.469 54.840 0.038 0.000 0.753 120 L CB -0.285 41.784 42.059 0.016 0.000 0.890 120 L HN 0.221 nan 8.230 nan 0.000 0.432 121 E N -0.166 120.061 120.200 0.045 0.000 2.110 121 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 121 E C 2.156 178.834 176.600 0.130 0.000 0.988 121 E CA 1.417 57.896 56.400 0.131 0.000 0.804 121 E CB -0.132 29.630 29.700 0.104 0.000 0.745 121 E HN 0.570 nan 8.360 nan 0.000 0.458 122 I N 1.342 121.955 120.570 0.072 0.000 2.226 122 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 122 I C 2.267 178.399 176.117 0.025 0.000 1.100 122 I CA 0.940 62.266 61.300 0.044 0.000 1.374 122 I CB -0.283 37.733 38.000 0.026 0.000 1.057 122 I HN 0.007 nan 8.210 nan 0.000 0.413 123 K N 0.555 120.968 120.400 0.020 0.000 2.057 123 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 123 K C 1.996 178.607 176.600 0.020 0.000 1.049 123 K CA 2.023 58.309 56.287 -0.001 0.000 0.931 123 K CB -0.921 31.577 32.500 -0.003 0.000 0.714 123 K HN 0.466 nan 8.250 nan 0.000 0.440 124 T N -1.118 113.456 114.554 0.034 0.000 3.160 124 T HA 0.085 4.435 4.350 -0.000 0.000 0.257 124 T C 1.572 176.271 174.700 -0.001 0.000 1.147 124 T CA 0.376 62.486 62.100 0.017 0.000 1.064 124 T CB -0.141 68.747 68.868 0.034 0.000 0.949 124 T HN 0.074 nan 8.240 nan 0.000 0.526 125 L N -0.628 120.596 121.223 0.002 0.000 2.817 125 L HA 0.447 4.787 4.340 -0.000 0.000 0.248 125 L C 2.464 179.335 176.870 0.001 0.000 1.133 125 L CA 0.205 55.032 54.840 -0.023 0.000 0.935 125 L CB 0.165 42.193 42.059 -0.052 0.000 1.266 125 L HN 0.401 nan 8.230 nan 0.000 0.535 126 G N -1.018 107.792 108.800 0.016 0.000 2.777 126 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.211 126 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.211 126 G C 1.193 176.116 174.900 0.040 0.000 1.149 126 G CA 0.505 45.614 45.100 0.014 0.000 0.785 126 G HN 0.269 nan 8.290 nan 0.000 0.536 127 S N -0.885 114.868 115.700 0.089 0.000 2.728 127 S HA 0.166 4.636 4.470 -0.000 0.000 0.257 127 S C 1.815 176.579 174.600 0.274 0.000 1.060 127 S CA 0.202 58.503 58.200 0.168 0.000 1.126 127 S CB 0.879 64.217 63.200 0.230 0.000 1.099 127 S HN 0.344 nan 8.310 nan 0.000 0.617 128 G N 1.112 110.009 108.800 0.162 0.000 3.234 128 G HA2 0.100 4.060 3.960 -0.000 0.000 0.221 128 G HA3 0.100 4.060 3.960 -0.000 0.000 0.221 128 G C 0.631 175.583 174.900 0.086 0.000 1.229 128 G CA 0.273 45.441 45.100 0.113 0.000 0.909 128 G HN 0.243 nan 8.290 nan 0.000 0.510 129 E N -0.589 119.674 120.200 0.104 0.000 2.679 129 E HA 0.057 4.407 4.350 -0.000 0.000 0.221 129 E C 1.485 178.136 176.600 0.085 0.000 0.928 129 E CA -0.113 56.328 56.400 0.068 0.000 1.296 129 E CB 0.272 29.994 29.700 0.035 0.000 1.235 129 E HN 0.325 nan 8.360 nan 0.000 0.622 130 K N 0.771 121.247 120.400 0.127 0.000 2.589 130 K HA -0.019 4.301 4.320 -0.000 0.000 0.195 130 K C 1.830 178.493 176.600 0.105 0.000 1.040 130 K CA 0.637 57.017 56.287 0.155 0.000 0.950 130 K CB 0.105 32.714 32.500 0.183 0.000 0.781 130 K HN -0.119 nan 8.250 nan 0.000 0.486 131 S N -0.053 115.683 115.700 0.060 0.000 2.371 131 S HA -0.012 4.458 4.470 -0.000 0.000 0.219 131 S C 1.958 176.538 174.600 -0.035 0.000 1.040 131 S CA 0.839 59.040 58.200 0.001 0.000 0.958 131 S CB -0.054 63.159 63.200 0.022 0.000 0.860 131 S HN 0.471 nan 8.310 nan 0.000 0.487 132 G N 0.068 108.862 108.800 -0.011 0.000 2.708 132 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.210 132 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.210 132 G C 1.231 176.115 174.900 -0.027 0.000 1.141 132 G CA 1.012 46.097 45.100 -0.024 0.000 0.788 132 G HN 0.553 nan 8.290 nan 0.000 0.531 133 S N -1.247 114.444 115.700 -0.015 0.000 2.589 133 S HA 0.242 4.712 4.470 -0.000 0.000 0.235 133 S C 2.257 176.802 174.600 -0.091 0.000 1.051 133 S CA 1.058 59.264 58.200 0.011 0.000 0.978 133 S CB -0.083 63.180 63.200 0.105 0.000 0.929 133 S HN 0.306 nan 8.310 nan 0.000 0.523 134 G N 0.875 109.543 108.800 -0.220 0.000 2.408 134 G HA2 0.077 4.037 3.960 -0.000 0.000 0.217 134 G HA3 0.077 4.037 3.960 -0.000 0.000 0.217 134 G C 1.157 175.703 174.900 -0.591 0.000 1.150 134 G CA 0.851 45.533 45.100 -0.697 0.000 0.776 134 G HN 0.591 nan 8.290 nan 0.000 0.542 135 G N -0.205 108.415 108.800 -0.301 0.000 3.337 135 G HA2 0.421 4.381 3.960 -0.000 0.000 0.246 135 G HA3 0.421 4.381 3.960 -0.000 0.000 0.246 135 G C 1.315 176.114 174.900 -0.169 0.000 1.131 135 G CA 0.991 45.958 45.100 -0.223 0.000 0.773 135 G HN 0.526 nan 8.290 nan 0.000 0.544 136 A N 1.607 124.337 122.820 -0.151 0.000 2.030 136 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 136 A C 0.588 178.128 177.584 -0.075 0.000 1.164 136 A CA 1.036 53.018 52.037 -0.091 0.000 0.697 136 A CB -0.062 18.912 19.000 -0.045 0.000 0.827 136 A HN 0.334 nan 8.150 nan 0.000 0.457 137 P HA 0.056 nan 4.420 nan 0.000 0.252 137 P C 0.855 178.122 177.300 -0.055 0.000 1.211 137 P CA 1.018 64.100 63.100 -0.029 0.000 0.824 137 P CB 0.328 32.055 31.700 0.045 0.000 1.077 138 T N 0.628 115.121 114.554 -0.102 0.000 3.023 138 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 138 T C -0.670 173.965 174.700 -0.110 0.000 1.093 138 T CA 0.928 62.971 62.100 -0.096 0.000 1.129 138 T CB -1.727 67.067 68.868 -0.123 0.000 0.899 138 T HN 0.292 nan 8.240 nan 0.000 0.491 139 P HA 0.127 nan 4.420 nan 0.000 0.225 139 P C 1.327 178.449 177.300 -0.296 0.000 1.156 139 P CA 0.742 63.675 63.100 -0.278 0.000 0.787 139 P CB -0.138 31.391 31.700 -0.286 0.000 0.802 140 I N -0.682 119.803 120.570 -0.141 0.000 2.584 140 I HA 0.027 4.197 4.170 -0.000 0.000 0.255 140 I C 2.635 178.762 176.117 0.016 0.000 1.145 140 I CA 1.255 62.527 61.300 -0.047 0.000 1.462 140 I CB -0.999 36.986 38.000 -0.025 0.000 1.102 140 I HN -0.060 nan 8.210 nan 0.000 0.433 141 G N 0.817 109.614 108.800 -0.005 0.000 2.408 141 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.215 141 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.215 141 G C 1.709 176.633 174.900 0.039 0.000 1.156 141 G CA 0.193 45.303 45.100 0.017 0.000 0.793 141 G HN 0.176 nan 8.290 nan 0.000 0.535 142 M N -0.595 119.026 119.600 0.036 0.000 2.419 142 M HA 0.220 4.700 4.480 -0.000 0.000 0.264 142 M C 0.914 177.343 176.300 0.216 0.000 1.082 142 M CA 0.292 55.640 55.300 0.080 0.000 1.119 142 M CB 0.023 32.648 32.600 0.043 0.000 1.398 142 M HN 0.181 nan 8.290 nan 0.000 0.453 143 Y N 0.030 120.322 120.300 -0.014 0.000 2.286 143 Y HA 0.301 4.851 4.550 -0.000 0.000 0.347 143 Y C 1.346 177.241 175.900 -0.009 0.000 1.351 143 Y CA -0.545 57.548 58.100 -0.011 0.000 1.640 143 Y CB 0.523 38.977 38.460 -0.010 0.000 1.560 143 Y HN 0.193 nan 8.280 nan 0.000 0.574 144 A N 0.449 123.331 122.820 0.104 0.000 2.832 144 A HA -0.254 4.066 4.320 -0.000 0.000 0.280 144 A C 1.210 178.806 177.584 0.021 0.000 1.464 144 A CA 1.019 53.079 52.037 0.039 0.000 0.804 144 A CB -2.582 16.453 19.000 0.059 0.000 1.020 144 A HN 0.821 nan 8.150 nan 0.000 0.563 145 L N -2.757 118.464 121.223 -0.003 0.000 2.261 145 L HA 0.076 4.416 4.340 -0.000 0.000 0.216 145 L C 1.184 178.043 176.870 -0.018 0.000 1.114 145 L CA 1.860 56.696 54.840 -0.006 0.000 0.777 145 L CB -0.146 41.892 42.059 -0.036 0.000 0.910 145 L HN 0.452 nan 8.230 nan 0.000 0.440 146 R N 1.532 122.014 120.500 -0.030 0.000 2.287 146 R HA 0.143 4.483 4.340 -0.000 0.000 0.327 146 R C 0.353 176.645 176.300 -0.013 0.000 1.109 146 R CA -0.419 55.665 56.100 -0.026 0.000 1.013 146 R CB 0.389 30.666 30.300 -0.037 0.000 1.126 146 R HN 0.373 nan 8.270 nan 0.000 0.503 177 P HA -0.037 nan 4.420 nan 0.000 0.230 177 P C 1.444 178.742 177.300 -0.002 0.000 1.158 177 P CA 1.124 64.224 63.100 -0.000 0.000 0.769 177 P CB -0.087 31.613 31.700 0.000 0.000 0.807 178 S N -0.735 114.964 115.700 -0.002 0.000 2.461 178 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 178 S C 1.955 176.554 174.600 -0.002 0.000 1.005 178 S CA 0.085 58.282 58.200 -0.004 0.000 0.942 178 S CB -1.401 61.798 63.200 -0.002 0.000 0.776 178 S HN 0.093 nan 8.310 nan 0.000 0.514 179 L N 0.419 121.643 121.223 0.001 0.000 2.093 179 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 179 L C 2.386 179.258 176.870 0.003 0.000 1.085 179 L CA 1.059 55.901 54.840 0.005 0.000 0.755 179 L CB -0.300 41.764 42.059 0.008 0.000 0.904 179 L HN 0.421 nan 8.230 nan 0.000 0.435 180 L N -0.358 120.864 121.223 -0.001 0.000 2.046 180 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 180 L C 2.160 179.023 176.870 -0.011 0.000 1.077 180 L CA 1.812 56.650 54.840 -0.004 0.000 0.747 180 L CB -0.354 41.702 42.059 -0.005 0.000 0.896 180 L HN 0.191 nan 8.230 nan 0.000 0.432 181 L N -0.562 120.652 121.223 -0.015 0.000 2.201 181 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 181 L C 2.503 179.361 176.870 -0.019 0.000 1.105 181 L CA 1.312 56.137 54.840 -0.025 0.000 0.775 181 L CB -0.658 41.384 42.059 -0.027 0.000 0.913 181 L HN 0.434 nan 8.230 nan 0.000 0.440 182 E N 0.610 120.805 120.200 -0.008 0.000 2.268 182 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 182 E C 2.293 178.897 176.600 0.007 0.000 0.995 182 E CA 0.530 56.930 56.400 0.001 0.000 0.836 182 E CB 0.149 29.853 29.700 0.007 0.000 0.763 182 E HN 0.485 nan 8.360 nan 0.000 0.491 183 L N 0.170 121.393 121.223 0.001 0.000 2.209 183 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 183 L C 2.708 179.575 176.870 -0.006 0.000 1.094 183 L CA 0.497 55.337 54.840 -0.000 0.000 0.790 183 L CB -0.130 41.927 42.059 -0.003 0.000 0.932 183 L HN 0.092 nan 8.230 nan 0.000 0.447 184 R N -0.672 119.817 120.500 -0.018 0.000 2.096 184 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 184 R C 2.229 178.516 176.300 -0.021 0.000 1.127 184 R CA 1.288 57.368 56.100 -0.032 0.000 0.968 184 R CB 0.063 30.327 30.300 -0.061 0.000 0.861 184 R HN 0.345 nan 8.270 nan 0.000 0.440 185 Q N 0.331 120.125 119.800 -0.011 0.000 2.049 185 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 185 Q C 2.057 178.085 176.000 0.046 0.000 0.971 185 Q CA 0.837 56.642 55.803 0.004 0.000 0.833 185 Q CB -0.052 28.684 28.738 -0.003 0.000 0.896 185 Q HN 0.351 nan 8.270 nan 0.000 0.434 186 I N 1.923 122.534 120.570 0.067 0.000 2.800 186 I HA -0.222 3.948 4.170 -0.000 0.000 0.266 186 I C 1.344 177.566 176.117 0.175 0.000 1.249 186 I CA 1.221 62.613 61.300 0.154 0.000 1.458 186 I CB -0.829 37.237 38.000 0.111 0.000 1.093 186 I HN 0.150 nan 8.210 nan 0.000 0.466 187 D N 0.560 121.007 120.400 0.079 0.000 2.197 187 D HA 0.066 4.706 4.640 -0.000 0.000 0.212 187 D C 2.234 178.581 176.300 0.078 0.000 0.963 187 D CA 1.221 55.254 54.000 0.054 0.000 0.864 187 D CB 0.221 41.026 40.800 0.009 0.000 1.009 187 D HN 0.247 nan 8.370 nan 0.000 0.479 188 A N 1.128 123.976 122.820 0.047 0.000 1.968 188 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 188 A C 1.812 179.411 177.584 0.025 0.000 1.169 188 A CA 1.370 53.422 52.037 0.026 0.000 0.638 188 A CB -0.258 18.739 19.000 -0.005 0.000 0.812 188 A HN -0.012 nan 8.150 nan 0.000 0.446 189 D N -0.706 119.716 120.400 0.035 0.000 2.097 189 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 189 D C 1.387 177.647 176.300 -0.067 0.000 0.989 189 D CA 1.150 55.132 54.000 -0.029 0.000 0.827 189 D CB -0.381 40.393 40.800 -0.042 0.000 0.966 189 D HN 0.459 nan 8.370 nan 0.000 0.456 190 F N -0.158 119.758 119.950 -0.057 0.000 2.546 190 F HA -0.059 4.467 4.527 -0.000 0.000 0.298 190 F C 2.126 177.876 175.800 -0.083 0.000 1.120 190 F CA 0.474 58.431 58.000 -0.072 0.000 1.456 190 F CB 0.074 39.034 39.000 -0.066 0.000 1.088 190 F HN -0.056 nan 8.300 nan 0.000 0.572 191 M N -1.377 118.272 119.600 0.083 0.000 2.476 191 M HA 0.031 4.511 4.480 -0.000 0.000 0.262 191 M C 2.023 178.312 176.300 -0.019 0.000 1.111 191 M CA 0.759 56.078 55.300 0.031 0.000 1.127 191 M CB -0.904 31.718 32.600 0.036 0.000 1.376 191 M HN 0.199 nan 8.290 nan 0.000 0.465 192 L N 0.894 122.088 121.223 -0.048 0.000 2.068 192 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 192 L C 2.146 178.959 176.870 -0.096 0.000 1.076 192 L CA 1.712 56.502 54.840 -0.082 0.000 0.753 192 L CB -0.506 41.501 42.059 -0.086 0.000 0.910 192 L HN 0.048 nan 8.230 nan 0.000 0.439 193 K N -0.407 119.914 120.400 -0.131 0.000 2.152 193 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 193 K C 2.039 178.549 176.600 -0.150 0.000 1.048 193 K CA 1.549 57.740 56.287 -0.160 0.000 0.933 193 K CB -0.927 31.418 32.500 -0.258 0.000 0.721 193 K HN 0.326 nan 8.250 nan 0.000 0.447 194 V N 1.477 121.298 119.914 -0.155 0.000 2.255 194 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 194 V C 2.591 178.682 176.094 -0.006 0.000 1.038 194 V CA 1.963 64.148 62.300 -0.191 0.000 1.008 194 V CB -0.553 31.185 31.823 -0.141 0.000 0.645 194 V HN 0.416 nan 8.190 nan 0.000 0.449 195 E N 0.438 120.654 120.200 0.028 0.000 2.070 195 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 195 E C 2.191 178.836 176.600 0.075 0.000 1.004 195 E CA 1.932 58.387 56.400 0.092 0.000 0.805 195 E CB -0.234 29.383 29.700 -0.138 0.000 0.744 195 E HN 0.563 nan 8.360 nan 0.000 0.451 196 L N 0.327 121.559 121.223 0.014 0.000 2.027 196 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 196 L C 2.827 179.752 176.870 0.092 0.000 1.074 196 L CA 1.047 55.909 54.840 0.036 0.000 0.745 196 L CB -0.659 41.396 42.059 -0.006 0.000 0.898 196 L HN 0.274 nan 8.230 nan 0.000 0.433 197 A N -0.307 122.564 122.820 0.085 0.000 1.940 197 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 197 A C 2.354 180.074 177.584 0.227 0.000 1.176 197 A CA 2.404 54.534 52.037 0.154 0.000 0.631 197 A CB -0.933 18.182 19.000 0.192 0.000 0.814 197 A HN 0.401 nan 8.150 nan 0.000 0.446 198 T N -0.094 114.601 114.554 0.235 0.000 2.708 198 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 198 T C 2.044 176.844 174.700 0.167 0.000 1.037 198 T CA 1.995 64.228 62.100 0.222 0.000 1.146 198 T CB -0.592 68.407 68.868 0.219 0.000 0.865 198 T HN 0.609 nan 8.240 nan 0.000 0.435 199 T N 1.183 115.830 114.554 0.155 0.000 2.652 199 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 199 T C 1.824 176.590 174.700 0.111 0.000 1.039 199 T CA 1.397 63.569 62.100 0.120 0.000 1.153 199 T CB -0.545 68.384 68.868 0.101 0.000 0.863 199 T HN 0.444 nan 8.240 nan 0.000 0.428 200 H N 0.976 120.082 119.070 0.059 0.000 2.321 200 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 200 H C 2.390 177.749 175.328 0.051 0.000 1.087 200 H CA 1.404 57.481 56.048 0.049 0.000 1.319 200 H CB -0.628 29.162 29.762 0.045 0.000 1.379 200 H HN 0.202 nan 8.280 nan 0.000 0.501 201 L N 1.298 122.687 121.223 0.277 0.000 2.021 201 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 201 L C 2.963 179.895 176.870 0.105 0.000 1.074 201 L CA 2.498 57.454 54.840 0.193 0.000 0.760 201 L CB -1.137 41.008 42.059 0.143 0.000 0.889 201 L HN 0.464 nan 8.230 nan 0.000 0.433 202 S N -2.293 113.453 115.700 0.077 0.000 2.368 202 S HA -0.289 4.181 4.470 -0.000 0.000 0.226 202 S C 1.928 176.539 174.600 0.018 0.000 1.044 202 S CA 2.015 60.241 58.200 0.043 0.000 1.062 202 S CB -1.470 61.754 63.200 0.039 0.000 0.931 202 S HN 0.582 nan 8.310 nan 0.000 0.440 203 T N 2.860 117.404 114.554 -0.017 0.000 2.607 203 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 203 T C 1.955 176.634 174.700 -0.035 0.000 1.049 203 T CA 1.821 63.882 62.100 -0.065 0.000 1.162 203 T CB -0.496 68.258 68.868 -0.191 0.000 0.863 203 T HN 0.230 nan 8.240 nan 0.000 0.424 204 M N 0.777 120.370 119.600 -0.011 0.000 2.089 204 M HA -0.134 4.346 4.480 -0.000 0.000 0.257 204 M C 2.461 178.788 176.300 0.045 0.000 1.071 204 M CA 1.427 56.760 55.300 0.054 0.000 1.096 204 M CB -1.418 31.269 32.600 0.145 0.000 1.330 204 M HN 0.156 nan 8.290 nan 0.000 0.403 205 V N 0.016 119.955 119.914 0.042 0.000 2.233 205 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 205 V C 2.397 178.509 176.094 0.030 0.000 1.050 205 V CA 2.009 64.328 62.300 0.032 0.000 1.010 205 V CB -0.792 31.048 31.823 0.029 0.000 0.637 205 V HN 0.459 nan 8.190 nan 0.000 0.444 206 R N 0.331 120.846 120.500 0.025 0.000 2.103 206 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 206 R C 2.438 178.759 176.300 0.036 0.000 1.142 206 R CA 1.641 57.757 56.100 0.026 0.000 0.960 206 R CB -0.809 29.501 30.300 0.017 0.000 0.858 206 R HN 0.564 nan 8.270 nan 0.000 0.439 207 A N 0.855 123.694 122.820 0.031 0.000 1.865 207 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 207 A C 2.425 180.046 177.584 0.061 0.000 1.191 207 A CA 1.860 53.921 52.037 0.040 0.000 0.623 207 A CB -0.736 18.283 19.000 0.032 0.000 0.826 207 A HN 0.142 nan 8.150 nan 0.000 0.444 208 V N 0.862 120.811 119.914 0.059 0.000 2.392 208 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 208 V C 2.445 178.600 176.094 0.100 0.000 1.059 208 V CA 1.717 64.062 62.300 0.074 0.000 1.051 208 V CB -0.835 31.015 31.823 0.046 0.000 0.658 208 V HN 0.516 nan 8.190 nan 0.000 0.455 209 I N 1.006 121.621 120.570 0.076 0.000 2.099 209 I HA -0.268 3.902 4.170 -0.000 0.000 0.239 209 I C 2.389 178.595 176.117 0.148 0.000 1.066 209 I CA 2.380 63.733 61.300 0.087 0.000 1.324 209 I CB -1.803 36.230 38.000 0.055 0.000 1.037 209 I HN 0.484 nan 8.210 nan 0.000 0.401 210 N N 1.450 120.220 118.700 0.116 0.000 2.005 210 N HA -0.225 4.515 4.740 -0.000 0.000 0.199 210 N C 1.918 177.521 175.510 0.156 0.000 1.054 210 N CA 2.550 55.672 53.050 0.120 0.000 0.864 210 N CB -0.322 38.214 38.487 0.083 0.000 1.063 210 N HN 0.310 nan 8.380 nan 0.000 0.428 211 A N -0.793 122.112 122.820 0.142 0.000 1.915 211 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 211 A C 2.311 180.023 177.584 0.212 0.000 1.198 211 A CA 2.057 54.182 52.037 0.148 0.000 0.647 211 A CB -1.572 17.504 19.000 0.127 0.000 0.825 211 A HN 0.708 nan 8.150 nan 0.000 0.456 212 Y N 0.220 120.595 120.300 0.125 0.000 2.109 212 Y HA -0.124 4.426 4.550 -0.000 0.000 0.285 212 Y C 2.061 178.123 175.900 0.269 0.000 1.131 212 Y CA 1.863 60.070 58.100 0.179 0.000 1.121 212 Y CB -0.418 38.125 38.460 0.138 0.000 0.987 212 Y HN 0.197 nan 8.280 nan 0.000 0.495 213 L N -0.382 121.107 121.223 0.443 0.000 2.211 213 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 213 L C 2.080 179.181 176.870 0.385 0.000 1.092 213 L CA 1.052 56.099 54.840 0.345 0.000 0.767 213 L CB -0.684 41.533 42.059 0.263 0.000 0.894 213 L HN 0.351 nan 8.230 nan 0.000 0.437 214 L N -0.930 120.446 121.223 0.255 0.000 2.071 214 L HA -0.068 4.272 4.340 -0.000 0.000 0.201 214 L C 2.286 179.191 176.870 0.059 0.000 1.076 214 L CA 1.541 56.475 54.840 0.156 0.000 0.755 214 L CB -1.065 41.049 42.059 0.092 0.000 0.915 214 L HN 0.237 nan 8.230 nan 0.000 0.445 215 N N -0.705 118.016 118.700 0.035 0.000 2.081 215 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 215 N C 1.602 176.970 175.510 -0.238 0.000 1.053 215 N CA 1.553 54.551 53.050 -0.087 0.000 0.846 215 N CB -0.500 37.973 38.487 -0.023 0.000 1.032 215 N HN 0.550 nan 8.380 nan 0.000 0.431 216 W N 3.037 124.135 121.300 -0.338 0.000 2.015 216 W HA -0.480 4.180 4.660 -0.000 0.000 0.340 216 W C 1.422 177.766 176.519 -0.292 0.000 1.793 216 W CA 2.408 59.466 57.345 -0.479 0.000 2.045 216 W CB -1.539 27.395 29.460 -0.878 0.000 0.925 216 W HN 0.207 nan 8.180 nan 0.000 0.461 217 K N 1.537 121.287 120.400 -1.084 0.000 2.127 217 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 217 K C 2.031 178.382 176.600 -0.415 0.000 1.047 217 K CA 2.390 58.106 56.287 -0.952 0.000 0.927 217 K CB -0.728 30.973 32.500 -1.332 0.000 0.716 217 K HN 0.430 nan 8.250 nan 0.000 0.450 218 K N 0.431 120.628 120.400 -0.339 0.000 2.155 218 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 218 K C 2.080 178.627 176.600 -0.087 0.000 1.052 218 K CA 0.884 57.064 56.287 -0.179 0.000 0.948 218 K CB -0.132 32.281 32.500 -0.144 0.000 0.728 218 K HN -0.008 nan 8.250 nan 0.000 0.448 219 L N 0.477 121.664 121.223 -0.058 0.000 2.083 219 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 219 L C 1.932 178.832 176.870 0.050 0.000 1.083 219 L CA 1.587 56.442 54.840 0.025 0.000 0.752 219 L CB -0.319 41.785 42.059 0.075 0.000 0.899 219 L HN 0.114 nan 8.230 nan 0.000 0.433 220 I N -2.578 118.018 120.570 0.044 0.000 2.731 220 I HA -0.021 4.149 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 0.605 61.945 61.300 0.068 0.000 1.461 220 I CB -0.183 37.887 38.000 0.117 0.000 1.128 220 I HN 0.078 nan 8.210 nan 0.000 0.438 221 Q N 2.402 122.183 119.800 -0.031 0.000 2.626 221 Q HA 0.266 4.606 4.340 -0.000 0.000 0.239 221 Q C -1.859 174.113 176.000 -0.048 0.000 1.101 221 Q CA -1.412 54.366 55.803 -0.042 0.000 0.918 221 Q CB 1.312 30.003 28.738 -0.078 0.000 1.151 221 Q HN 0.217 nan 8.270 nan 0.000 0.531 222 P HA 0.114 nan 4.420 nan 0.000 0.255 222 P C 0.504 177.794 177.300 -0.016 0.000 1.248 222 P CA 0.236 63.327 63.100 -0.016 0.000 0.807 222 P CB 0.618 32.325 31.700 0.011 0.000 1.150 223 R N -1.772 118.721 120.500 -0.012 0.000 2.517 223 R HA 0.166 4.506 4.340 -0.000 0.000 0.265 223 R C 0.724 177.020 176.300 -0.007 0.000 0.921 223 R CA 0.516 56.611 56.100 -0.008 0.000 1.054 223 R CB 0.242 30.544 30.300 0.004 0.000 1.340 223 R HN -0.033 nan 8.270 nan 0.000 0.551 224 T N -0.013 114.534 114.554 -0.012 0.000 13.608 224 T HA -0.325 4.025 4.350 -0.000 0.000 0.419 224 T C 1.086 175.800 174.700 0.024 0.000 1.441 224 T CA 2.497 64.593 62.100 -0.006 0.000 2.350 224 T CB -1.494 67.365 68.868 -0.016 0.000 2.789 224 T HN 0.561 nan 8.240 nan 0.000 0.511 225 G N 0.033 108.858 108.800 0.043 0.000 2.143 225 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 225 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 225 G C 0.685 175.708 174.900 0.206 0.000 0.981 225 G CA 1.432 46.602 45.100 0.117 0.000 0.665 225 G HN 1.814 nan 8.290 nan 0.000 0.528 226 T N -1.451 113.171 114.554 0.114 0.000 3.148 226 T HA 0.172 4.522 4.350 -0.000 0.000 0.253 226 T C 1.549 176.322 174.700 0.120 0.000 1.134 226 T CA 1.180 63.348 62.100 0.114 0.000 1.051 226 T CB -0.236 68.657 68.868 0.041 0.000 0.959 226 T HN 0.492 nan 8.240 nan 0.000 0.525 227 D N 0.208 120.647 120.400 0.066 0.000 2.407 227 D HA -0.114 4.526 4.640 -0.000 0.000 0.234 227 D C 0.819 177.059 176.300 -0.099 0.000 1.029 227 D CA 0.384 54.362 54.000 -0.037 0.000 0.937 227 D CB -0.804 39.939 40.800 -0.095 0.000 0.882 227 D HN 0.514 nan 8.370 nan 0.000 0.531 228 H N -0.318 118.744 119.070 -0.014 0.000 2.572 228 H HA 0.160 4.716 4.556 -0.000 0.000 0.278 228 H C 1.018 176.339 175.328 -0.011 0.000 1.050 228 H CA 0.256 56.297 56.048 -0.012 0.000 1.168 228 H CB 0.090 29.845 29.762 -0.011 0.000 1.316 228 H HN 0.138 nan 8.280 nan 0.000 0.610 229 M N -0.116 119.518 119.600 0.056 0.000 2.618 229 M HA -0.003 4.477 4.480 -0.000 0.000 0.240 229 M C 1.132 177.437 176.300 0.008 0.000 1.123 229 M CA 0.402 55.720 55.300 0.030 0.000 1.060 229 M CB -0.008 32.602 32.600 0.016 0.000 1.535 229 M HN 0.204 nan 8.290 nan 0.000 0.507 230 V N -2.210 117.700 119.914 -0.007 0.000 3.431 230 V HA 0.092 4.212 4.120 -0.000 0.000 0.253 230 V C 1.224 177.314 176.094 -0.008 0.000 1.184 230 V CA 0.366 62.654 62.300 -0.019 0.000 1.104 230 V CB 0.047 31.843 31.823 -0.046 0.000 0.799 230 V HN 0.226 nan 8.190 nan 0.000 0.462 231 S N 0.000 115.706 115.700 0.009 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 0.023 0.000 1.107 231 S CB 0.000 63.226 63.200 0.044 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517