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_f 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 0.000 177.591 177.584 0.012 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 0.471 123.299 122.820 0.012 0.000 1.841 7 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 7 A C 1.990 179.585 177.584 0.019 0.000 1.195 7 A CA 1.647 53.693 52.037 0.014 0.000 0.611 7 A CB -0.785 18.223 19.000 0.013 0.000 0.835 7 A HN 0.584 nan 8.150 nan 0.000 0.443 8 L N -0.244 120.990 121.223 0.019 0.000 2.046 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 8 L C 2.510 179.395 176.870 0.026 0.000 1.077 8 L CA 1.249 56.103 54.840 0.023 0.000 0.747 8 L CB -0.424 41.647 42.059 0.020 0.000 0.896 8 L HN 0.442 nan 8.230 nan 0.000 0.432 9 I N -0.680 119.901 120.570 0.019 0.000 2.194 9 I HA -0.373 3.797 4.170 -0.000 0.000 0.246 9 I C 2.518 178.650 176.117 0.024 0.000 1.093 9 I CA 1.480 62.789 61.300 0.016 0.000 1.355 9 I CB -0.420 37.586 38.000 0.010 0.000 1.046 9 I HN 0.411 nan 8.210 nan 0.000 0.413 10 Q N 0.477 120.294 119.800 0.028 0.000 2.172 10 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 10 Q C 1.937 177.968 176.000 0.051 0.000 0.964 10 Q CA 1.058 56.882 55.803 0.035 0.000 0.855 10 Q CB -0.192 28.563 28.738 0.028 0.000 0.918 10 Q HN 0.577 nan 8.270 nan 0.000 0.444 11 N N 0.953 119.684 118.700 0.053 0.000 2.149 11 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 11 N C 1.901 177.478 175.510 0.112 0.000 1.019 11 N CA 1.042 54.132 53.050 0.067 0.000 0.857 11 N CB -0.344 38.176 38.487 0.055 0.000 0.997 11 N HN 0.257 nan 8.380 nan 0.000 0.426 12 L N 0.439 121.735 121.223 0.121 0.000 2.023 12 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 12 L C 2.564 179.590 176.870 0.260 0.000 1.073 12 L CA 0.889 55.853 54.840 0.207 0.000 0.745 12 L CB -0.531 41.569 42.059 0.067 0.000 0.900 12 L HN 0.103 nan 8.230 nan 0.000 0.435 13 R N 0.254 120.823 120.500 0.114 0.000 2.170 13 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 13 R C 1.861 178.254 176.300 0.155 0.000 1.145 13 R CA 1.708 57.871 56.100 0.105 0.000 0.984 13 R CB -0.207 30.125 30.300 0.054 0.000 0.869 13 R HN 0.422 nan 8.270 nan 0.000 0.455 14 D N -0.364 120.118 120.400 0.137 0.000 2.087 14 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 14 D C 1.718 178.080 176.300 0.104 0.000 0.980 14 D CA 1.899 55.962 54.000 0.105 0.000 0.849 14 D CB -0.110 40.733 40.800 0.072 0.000 1.001 14 D HN 0.273 nan 8.370 nan 0.000 0.452 15 S N -0.617 115.140 115.700 0.096 0.000 2.493 15 S HA -0.188 4.282 4.470 -0.000 0.000 0.243 15 S C 1.917 176.418 174.600 -0.165 0.000 0.991 15 S CA 0.772 58.958 58.200 -0.022 0.000 0.957 15 S CB -0.630 62.539 63.200 -0.052 0.000 0.756 15 S HN 0.305 nan 8.310 nan 0.000 0.521 16 Y N 2.578 122.893 120.300 0.025 0.000 2.262 16 Y HA 0.038 4.588 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 1.315 59.431 58.100 0.026 0.000 1.144 16 Y CB -0.877 37.596 38.460 0.022 0.000 1.043 16 Y HN 0.472 nan 8.280 nan 0.000 0.528 17 T N -2.249 112.402 114.554 0.162 0.000 2.995 17 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 17 T C 1.377 176.122 174.700 0.076 0.000 1.091 17 T CA 1.086 63.255 62.100 0.114 0.000 1.128 17 T CB -0.104 68.826 68.868 0.105 0.000 0.891 17 T HN 0.140 nan 8.240 nan 0.000 0.492 18 E N 2.111 122.338 120.200 0.045 0.000 2.478 18 E HA 0.001 4.351 4.350 -0.000 0.000 0.198 18 E C 0.857 177.457 176.600 -0.000 0.000 1.046 18 E CA 0.784 57.197 56.400 0.021 0.000 0.870 18 E CB -0.132 29.570 29.700 0.003 0.000 0.818 18 E HN 0.816 nan 8.360 nan 0.000 0.527 19 T N -0.930 113.614 114.554 -0.016 0.000 3.514 19 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 19 T C -0.336 174.376 174.700 0.020 0.000 1.466 19 T CA -0.581 61.504 62.100 -0.024 0.000 1.562 19 T CB -0.227 68.583 68.868 -0.095 0.000 0.924 19 T HN -0.011 nan 8.240 nan 0.000 0.678 20 S N -0.339 115.394 115.700 0.055 0.000 2.816 20 S HA 0.564 5.034 4.470 -0.000 0.000 0.282 20 S C -0.748 173.921 174.600 0.115 0.000 0.867 20 S CA -0.579 57.677 58.200 0.093 0.000 0.886 20 S CB 0.208 63.463 63.200 0.092 0.000 1.115 20 S HN 1.588 nan 8.310 nan 0.000 0.485 21 S N 0.999 116.788 115.700 0.149 0.000 2.660 21 S HA 0.585 5.054 4.470 -0.000 0.000 0.264 21 S C 0.105 174.858 174.600 0.254 0.000 1.131 21 S CA -0.445 57.872 58.200 0.194 0.000 0.846 21 S CB -0.143 63.157 63.200 0.167 0.000 1.151 21 S HN 1.730 nan 8.310 nan 0.000 0.486 22 F N 2.079 122.122 119.950 0.156 0.000 2.192 22 F HA 0.059 4.586 4.527 -0.000 0.000 0.301 22 F C 2.432 178.272 175.800 0.066 0.000 1.079 22 F CA 2.150 60.245 58.000 0.158 0.000 1.303 22 F CB -0.949 38.127 39.000 0.126 0.000 1.024 22 F HN 0.806 nan 8.300 nan 0.000 0.494 23 A N -0.046 122.781 122.820 0.011 0.000 1.908 23 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 23 A C 2.316 179.794 177.584 -0.177 0.000 1.181 23 A CA 2.278 54.233 52.037 -0.137 0.000 0.627 23 A CB -1.372 17.619 19.000 -0.014 0.000 0.818 23 A HN 0.297 nan 8.150 nan 0.000 0.445 24 V N 0.601 120.492 119.914 -0.038 0.000 2.283 24 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 24 V C 2.387 178.488 176.094 0.012 0.000 1.039 24 V CA 1.597 63.905 62.300 0.014 0.000 1.016 24 V CB -0.721 31.224 31.823 0.203 0.000 0.650 24 V HN 0.518 nan 8.190 nan 0.000 0.449 25 I N -0.026 120.652 120.570 0.179 0.000 2.335 25 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 25 I C 2.544 178.544 176.117 -0.195 0.000 1.129 25 I CA 1.282 62.738 61.300 0.261 0.000 1.402 25 I CB -1.417 36.665 38.000 0.136 0.000 1.069 25 I HN 0.383 nan 8.210 nan 0.000 0.424 26 E N 1.145 121.071 120.200 -0.457 0.000 2.160 26 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 26 E C 1.939 178.265 176.600 -0.457 0.000 0.991 26 E CA 1.025 57.068 56.400 -0.596 0.000 0.810 26 E CB 0.020 29.201 29.700 -0.866 0.000 0.742 26 E HN 0.598 nan 8.360 nan 0.000 0.466 27 E N -1.173 118.701 120.200 -0.543 0.000 2.358 27 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 27 E C 1.761 177.952 176.600 -0.682 0.000 1.010 27 E CA 0.333 56.359 56.400 -0.624 0.000 0.856 27 E CB -0.054 29.209 29.700 -0.728 0.000 0.795 27 E HN 0.386 nan 8.360 nan 0.000 0.504 28 W N 0.988 122.146 121.300 -0.236 0.000 2.481 28 W HA 0.082 4.742 4.660 -0.000 0.000 0.293 28 W C 2.579 178.970 176.519 -0.213 0.000 1.201 28 W CA 0.532 57.752 57.345 -0.207 0.000 1.328 28 W CB -0.382 28.941 29.460 -0.228 0.000 1.112 28 W HN 0.001 nan 8.180 nan 0.000 0.546 29 A N 1.073 123.843 122.820 -0.082 0.000 1.865 29 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 29 A C 2.116 179.638 177.584 -0.102 0.000 1.191 29 A CA 2.745 54.708 52.037 -0.123 0.000 0.623 29 A CB -1.386 17.487 19.000 -0.212 0.000 0.826 29 A HN 0.201 nan 8.150 nan 0.000 0.444 30 A N -0.680 122.044 122.820 -0.160 0.000 1.902 30 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 30 A C 2.426 179.935 177.584 -0.125 0.000 1.181 30 A CA 2.020 53.971 52.037 -0.143 0.000 0.623 30 A CB -1.409 17.479 19.000 -0.187 0.000 0.818 30 A HN 0.746 nan 8.150 nan 0.000 0.443 31 G N -0.570 108.134 108.800 -0.160 0.000 2.433 31 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 31 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 31 G C 1.588 176.461 174.900 -0.045 0.000 1.186 31 G CA 1.801 46.825 45.100 -0.126 0.000 0.779 31 G HN 0.803 nan 8.290 nan 0.000 0.543 32 T N -0.930 113.622 114.554 -0.003 0.000 3.361 32 T HA 0.278 4.628 4.350 -0.000 0.000 0.251 32 T C 1.894 176.594 174.700 -0.001 0.000 1.131 32 T CA 0.551 62.663 62.100 0.019 0.000 1.001 32 T CB 0.097 68.995 68.868 0.049 0.000 1.003 32 T HN 0.231 nan 8.240 nan 0.000 0.558 33 L N -0.194 121.017 121.223 -0.021 0.000 2.121 33 L HA 0.177 4.517 4.340 -0.000 0.000 0.200 33 L C 2.780 179.641 176.870 -0.014 0.000 1.077 33 L CA 0.648 55.477 54.840 -0.018 0.000 0.766 33 L CB -0.338 41.702 42.059 -0.032 0.000 0.931 33 L HN 0.220 nan 8.230 nan 0.000 0.452 34 Q N 0.101 119.887 119.800 -0.023 0.000 2.187 34 Q HA -0.237 4.103 4.340 -0.000 0.000 0.199 34 Q C 1.814 177.807 176.000 -0.012 0.000 0.957 34 Q CA 1.410 57.201 55.803 -0.019 0.000 0.857 34 Q CB -0.311 28.410 28.738 -0.029 0.000 0.929 34 Q HN 0.651 nan 8.270 nan 0.000 0.453 35 E N 0.959 121.153 120.200 -0.011 0.000 2.396 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 35 E C 1.809 178.413 176.600 0.007 0.000 1.023 35 E CA 0.467 56.866 56.400 -0.001 0.000 0.857 35 E CB -0.222 29.480 29.700 0.004 0.000 0.775 35 E HN 0.546 nan 8.360 nan 0.000 0.525 36 I N 1.025 121.599 120.570 0.007 0.000 2.454 36 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 36 I C 2.244 178.368 176.117 0.012 0.000 1.156 36 I CA 0.756 62.063 61.300 0.013 0.000 1.433 36 I CB -0.226 37.781 38.000 0.012 0.000 1.082 36 I HN 0.061 nan 8.210 nan 0.000 0.432 37 E N 0.917 121.121 120.200 0.005 0.000 2.085 37 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 37 E C 2.260 178.863 176.600 0.006 0.000 0.994 37 E CA 1.491 57.892 56.400 0.003 0.000 0.801 37 E CB -0.478 29.221 29.700 -0.002 0.000 0.743 37 E HN 0.560 nan 8.360 nan 0.000 0.453 38 G N 0.799 109.604 108.800 0.009 0.000 2.470 38 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 38 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 38 G C 1.623 176.538 174.900 0.025 0.000 1.121 38 G CA 0.591 45.700 45.100 0.015 0.000 0.766 38 G HN 0.220 nan 8.290 nan 0.000 0.553 39 I N 0.356 120.942 120.570 0.027 0.000 2.810 39 I HA 0.147 4.317 4.170 -0.000 0.000 0.262 39 I C 2.985 179.125 176.117 0.038 0.000 1.131 39 I CA 0.630 61.956 61.300 0.043 0.000 1.453 39 I CB -0.154 37.873 38.000 0.045 0.000 1.161 39 I HN 0.108 nan 8.210 nan 0.000 0.444 40 A N 1.021 123.853 122.820 0.020 0.000 2.178 40 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 40 A C 2.220 179.790 177.584 -0.024 0.000 1.157 40 A CA 1.404 53.443 52.037 0.003 0.000 0.689 40 A CB -0.290 18.711 19.000 0.001 0.000 0.787 40 A HN 0.235 nan 8.150 nan 0.000 0.465 41 K N -0.849 119.544 120.400 -0.011 0.000 2.121 41 K HA 0.203 4.523 4.320 -0.000 0.000 0.203 41 K C 2.217 178.809 176.600 -0.014 0.000 1.041 41 K CA 0.990 57.264 56.287 -0.021 0.000 0.969 41 K CB -0.769 31.729 32.500 -0.003 0.000 0.799 41 K HN 0.339 nan 8.250 nan 0.000 0.456 42 A N 1.832 124.671 122.820 0.031 0.000 2.194 42 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 42 A C 2.097 179.729 177.584 0.080 0.000 1.162 42 A CA 1.929 54.013 52.037 0.078 0.000 0.674 42 A CB -0.472 18.608 19.000 0.134 0.000 0.789 42 A HN 0.340 nan 8.150 nan 0.000 0.470 43 A N -0.210 122.620 122.820 0.017 0.000 1.903 43 A HA 0.363 4.683 4.320 -0.000 0.000 0.217 43 A C 2.467 179.805 177.584 -0.408 0.000 1.387 43 A CA 1.442 53.460 52.037 -0.030 0.000 0.604 43 A CB -1.464 17.508 19.000 -0.047 0.000 1.043 43 A HN 1.249 nan 8.150 nan 0.000 0.481 44 A N -0.200 122.267 122.820 -0.589 0.000 2.067 44 A HA -0.299 4.021 4.320 -0.000 0.000 0.224 44 A C 1.787 179.237 177.584 -0.222 0.000 1.172 44 A CA 2.293 53.989 52.037 -0.569 0.000 0.662 44 A CB -0.795 18.048 19.000 -0.262 0.000 0.814 44 A HN 0.724 nan 8.150 nan 0.000 0.468 45 E N -0.648 119.497 120.200 -0.093 0.000 2.028 45 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 45 E C 2.379 179.024 176.600 0.076 0.000 0.984 45 E CA 0.904 57.309 56.400 0.008 0.000 0.800 45 E CB -0.310 29.403 29.700 0.023 0.000 0.758 45 E HN 0.626 nan 8.360 nan 0.000 0.448 46 A N 1.153 124.056 122.820 0.138 0.000 2.019 46 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 46 A C 1.591 179.313 177.584 0.230 0.000 1.164 46 A CA 1.504 53.645 52.037 0.174 0.000 0.644 46 A CB -0.650 18.455 19.000 0.174 0.000 0.805 46 A HN 0.207 nan 8.150 nan 0.000 0.449 47 H N -0.452 118.631 119.070 0.021 0.000 2.276 47 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 47 H C 2.448 177.789 175.328 0.022 0.000 1.073 47 H CA 1.037 57.097 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 0.420 109.323 108.800 0.172 0.000 2.475 48 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 48 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 48 G C 1.733 176.679 174.900 0.077 0.000 1.125 48 G CA 1.484 46.640 45.100 0.095 0.000 0.755 48 G HN 0.335 nan 8.290 nan 0.000 0.565 49 V N 1.028 120.990 119.914 0.080 0.000 2.548 49 V HA -0.036 4.084 4.120 -0.000 0.000 0.249 49 V C 2.676 178.798 176.094 0.047 0.000 1.055 49 V CA 1.036 63.370 62.300 0.058 0.000 1.065 49 V CB -0.244 31.611 31.823 0.054 0.000 0.681 49 V HN 0.417 nan 8.190 nan 0.000 0.462 50 I N -0.314 120.284 120.570 0.046 0.000 2.493 50 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 50 I C 2.665 178.799 176.117 0.029 0.000 1.160 50 I CA 1.204 62.519 61.300 0.024 0.000 1.445 50 I CB -0.439 37.560 38.000 -0.002 0.000 1.086 50 I HN 0.238 nan 8.210 nan 0.000 0.433 51 R N 0.953 121.481 120.500 0.047 0.000 2.115 51 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 51 R C 1.896 178.241 176.300 0.076 0.000 1.111 51 R CA 1.175 57.313 56.100 0.064 0.000 0.976 51 R CB -0.267 30.073 30.300 0.067 0.000 0.870 51 R HN 0.490 nan 8.270 nan 0.000 0.445 52 N N -0.089 118.646 118.700 0.058 0.000 2.300 52 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 52 N C 1.535 177.066 175.510 0.035 0.000 1.016 52 N CA 1.020 54.104 53.050 0.056 0.000 0.876 52 N CB -0.024 38.489 38.487 0.042 0.000 0.979 52 N HN 0.040 nan 8.380 nan 0.000 0.432 53 S N 0.224 115.933 115.700 0.015 0.000 2.388 53 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 53 S C 2.008 176.573 174.600 -0.059 0.000 1.034 53 S CA 0.832 59.023 58.200 -0.015 0.000 0.963 53 S CB -0.288 62.908 63.200 -0.007 0.000 0.827 53 S HN 0.311 nan 8.310 nan 0.000 0.481 54 T N 0.217 114.748 114.554 -0.039 0.000 2.833 54 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 54 T C -0.315 174.253 174.700 -0.219 0.000 1.054 54 T CA 1.194 63.242 62.100 -0.086 0.000 1.135 54 T CB -0.156 68.715 68.868 0.005 0.000 0.869 54 T HN 0.319 nan 8.240 nan 0.000 0.466 55 Y N 0.071 120.376 120.300 0.008 0.000 2.541 55 Y HA 0.524 5.074 4.550 -0.000 0.000 0.350 55 Y C 0.242 176.147 175.900 0.008 0.000 1.075 55 Y CA -1.168 56.937 58.100 0.008 0.000 1.302 55 Y CB 1.384 39.848 38.460 0.007 0.000 1.094 55 Y HN 0.004 nan 8.280 nan 0.000 0.579 56 G N 3.016 111.865 108.800 0.082 0.000 4.341 56 G HA2 0.101 4.061 3.960 -0.000 0.000 0.252 56 G HA3 0.101 4.061 3.960 -0.000 0.000 0.252 56 G C -0.924 173.988 174.900 0.020 0.000 2.181 56 G CA -0.952 44.194 45.100 0.076 0.000 0.602 56 G HN 0.392 nan 8.290 nan 0.000 0.346 57 R N 1.711 122.246 120.500 0.057 0.000 2.501 57 R HA 0.342 4.682 4.340 -0.000 0.000 0.319 57 R C 1.233 177.538 176.300 0.009 0.000 0.913 57 R CA 1.022 57.132 56.100 0.016 0.000 1.104 57 R CB -0.097 30.271 30.300 0.113 0.000 0.901 57 R HN 1.653 nan 8.270 nan 0.000 0.407 58 A N 2.699 125.507 122.820 -0.019 0.000 6.458 58 A HA -0.275 4.045 4.320 -0.000 0.000 0.279 58 A C 0.075 177.658 177.584 -0.002 0.000 2.024 58 A CA 1.415 53.446 52.037 -0.011 0.000 0.770 58 A CB -0.538 18.461 19.000 -0.002 0.000 1.107 58 A HN 0.898 nan 8.150 nan 0.000 0.396 59 Q N -3.464 116.336 119.800 0.000 0.000 3.025 59 Q HA 0.492 4.832 4.340 -0.000 0.000 0.333 59 Q C -0.654 175.348 176.000 0.003 0.000 0.808 59 Q CA 0.159 55.964 55.803 0.003 0.000 0.927 59 Q CB 0.191 28.930 28.738 0.001 0.000 1.413 59 Q HN 2.390 nan 8.270 nan 0.000 0.486 60 A N 0.964 123.787 122.820 0.004 0.000 2.610 60 A HA 0.371 4.691 4.320 -0.000 0.000 0.291 60 A C -0.081 177.507 177.584 0.007 0.000 1.116 60 A CA 0.873 52.913 52.037 0.005 0.000 0.963 60 A CB 0.373 19.376 19.000 0.005 0.000 1.220 60 A HN 0.556 nan 8.150 nan 0.000 0.530 61 E N 0.318 120.521 120.200 0.005 0.000 9.129 61 E HA -0.210 4.140 4.350 -0.000 0.000 0.468 61 E C -0.958 175.645 176.600 0.004 0.000 1.365 61 E CA 1.193 57.597 56.400 0.005 0.000 2.372 61 E CB -0.481 29.227 29.700 0.013 0.000 1.025 61 E HN 0.482 nan 8.360 nan 0.000 0.292 62 K N 0.708 121.109 120.400 0.000 0.000 1.032 62 K HA -0.005 4.315 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 0.734 57.020 56.287 -0.003 0.000 0.772 62 K CB -0.805 31.696 32.500 0.001 0.000 3.528 62 K HN 0.574 nan 8.250 nan 0.000 0.104 63 S N 3.461 119.148 115.700 -0.021 0.000 4.588 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.498 63 S C -1.637 172.946 174.600 -0.027 0.000 0.720 63 S CA 0.184 58.365 58.200 -0.032 0.000 1.257 63 S CB -0.551 62.627 63.200 -0.038 0.000 1.968 63 S HN 0.326 nan 8.310 nan 0.000 0.362 64 P HA 0.109 nan 4.420 nan 0.000 0.265 64 P C 0.460 177.747 177.300 -0.022 0.000 1.222 64 P CA -0.047 63.040 63.100 -0.022 0.000 0.767 64 P CB 0.645 32.331 31.700 -0.022 0.000 0.801 65 E N 2.006 122.198 120.200 -0.014 0.000 2.106 65 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 65 E C 1.836 178.432 176.600 -0.007 0.000 0.984 65 E CA 1.017 57.410 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 0.581 nan 8.360 nan 0.000 0.458 66 Q N 0.139 119.938 119.800 -0.002 0.000 2.224 66 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 66 Q C 2.209 178.212 176.000 0.005 0.000 0.970 66 Q CA 0.649 56.454 55.803 0.004 0.000 0.865 66 Q CB 0.151 28.895 28.738 0.009 0.000 0.922 66 Q HN 0.353 nan 8.270 nan 0.000 0.445 67 L N 0.412 121.633 121.223 -0.004 0.000 2.072 67 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 67 L C 2.440 179.303 176.870 -0.012 0.000 1.079 67 L CA 0.939 55.774 54.840 -0.007 0.000 0.752 67 L CB -0.815 41.230 42.059 -0.024 0.000 0.906 67 L HN 0.322 nan 8.230 nan 0.000 0.436 68 L N -1.608 119.602 121.223 -0.022 0.000 2.275 68 L HA 0.088 4.428 4.340 -0.000 0.000 0.215 68 L C 2.283 179.153 176.870 0.001 0.000 1.119 68 L CA 1.673 56.501 54.840 -0.021 0.000 0.790 68 L CB -1.335 40.706 42.059 -0.030 0.000 0.919 68 L HN 0.037 nan 8.230 nan 0.000 0.443 69 G N -0.010 108.793 108.800 0.006 0.000 2.432 69 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 69 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 69 G C 1.379 176.299 174.900 0.032 0.000 1.135 69 G CA 0.990 46.100 45.100 0.016 0.000 0.767 69 G HN 0.288 nan 8.290 nan 0.000 0.550 70 V N 0.840 120.776 119.914 0.035 0.000 2.302 70 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 70 V C 2.859 179.003 176.094 0.085 0.000 1.036 70 V CA 1.101 63.436 62.300 0.057 0.000 1.020 70 V CB -0.373 31.478 31.823 0.046 0.000 0.657 70 V HN 0.318 nan 8.190 nan 0.000 0.453 71 L N -0.382 120.875 121.223 0.057 0.000 2.079 71 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 71 L C 2.685 179.628 176.870 0.122 0.000 1.081 71 L CA 1.411 56.301 54.840 0.083 0.000 0.752 71 L CB -0.757 41.320 42.059 0.031 0.000 0.896 71 L HN 0.366 nan 8.230 nan 0.000 0.433 72 Q N 0.297 120.140 119.800 0.072 0.000 2.119 72 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 72 Q C 2.349 178.392 176.000 0.072 0.000 0.972 72 Q CA 1.422 57.259 55.803 0.056 0.000 0.847 72 Q CB -0.054 28.699 28.738 0.025 0.000 0.903 72 Q HN 0.446 nan 8.270 nan 0.000 0.433 73 R N -1.013 119.539 120.500 0.087 0.000 2.115 73 R HA -0.136 4.204 4.340 -0.000 0.000 0.226 73 R C 2.095 178.474 176.300 0.132 0.000 1.100 73 R CA 1.138 57.291 56.100 0.089 0.000 0.980 73 R CB -0.147 30.202 30.300 0.082 0.000 0.875 73 R HN 0.273 nan 8.270 nan 0.000 0.445 74 Y N 0.960 121.282 120.300 0.037 0.000 2.153 74 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 74 Y C 2.402 178.333 175.900 0.052 0.000 1.119 74 Y CA 1.419 59.548 58.100 0.048 0.000 1.116 74 Y CB -0.130 38.362 38.460 0.055 0.000 1.004 74 Y HN -0.042 nan 8.280 nan 0.000 0.501 75 Q N -0.013 119.946 119.800 0.265 0.000 2.234 75 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 75 Q C 1.581 177.605 176.000 0.040 0.000 0.980 75 Q CA 1.922 57.805 55.803 0.134 0.000 0.869 75 Q CB -0.224 28.602 28.738 0.146 0.000 0.912 75 Q HN 0.599 nan 8.270 nan 0.000 0.436 76 D N -0.427 119.996 120.400 0.039 0.000 2.097 76 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 76 D C 1.711 178.040 176.300 0.048 0.000 0.984 76 D CA 0.758 54.770 54.000 0.021 0.000 0.826 76 D CB -0.036 40.775 40.800 0.018 0.000 0.973 76 D HN 0.214 nan 8.370 nan 0.000 0.460 77 L N 0.147 121.362 121.223 -0.013 0.000 2.027 77 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 77 L C 2.279 179.115 176.870 -0.057 0.000 1.074 77 L CA 1.466 56.285 54.840 -0.035 0.000 0.745 77 L CB -0.743 41.262 42.059 -0.089 0.000 0.898 77 L HN 0.240 nan 8.230 nan 0.000 0.433 78 C N -0.405 118.795 119.300 -0.166 0.000 2.401 78 C HA -0.254 4.206 4.460 -0.000 0.000 0.276 78 C C 2.760 177.752 174.990 0.002 0.000 1.233 78 C CA 1.131 60.071 59.018 -0.131 0.000 1.753 78 C CB -1.568 26.066 27.740 -0.177 0.000 2.029 78 C HN 0.705 nan 8.230 nan 0.000 0.478 79 H N 1.803 120.848 119.070 -0.042 0.000 2.267 79 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 79 H C 1.939 177.300 175.328 0.054 0.000 1.080 79 H CA 2.240 58.292 56.048 0.007 0.000 1.278 79 H CB -0.631 29.128 29.762 -0.004 0.000 1.365 79 H HN 0.480 nan 8.280 nan 0.000 0.489 80 N N 0.651 119.389 118.700 0.064 0.000 2.011 80 N HA -0.164 4.576 4.740 -0.000 0.000 0.199 80 N C 2.327 177.811 175.510 -0.044 0.000 1.047 80 N CA 1.702 54.764 53.050 0.019 0.000 0.863 80 N CB -0.792 37.764 38.487 0.114 0.000 1.056 80 N HN 0.194 nan 8.380 nan 0.000 0.427 81 V N 1.246 121.156 119.914 -0.007 0.000 2.250 81 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 81 V C 2.186 178.242 176.094 -0.064 0.000 1.065 81 V CA 2.006 64.294 62.300 -0.020 0.000 1.039 81 V CB -0.884 30.933 31.823 -0.010 0.000 0.647 81 V HN 0.332 nan 8.190 nan 0.000 0.446 82 Y N 0.052 120.261 120.300 -0.152 0.000 2.165 82 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 82 Y C 2.550 178.322 175.900 -0.213 0.000 1.155 82 Y CA 2.039 60.040 58.100 -0.164 0.000 1.164 82 Y CB -0.524 37.851 38.460 -0.142 0.000 0.978 82 Y HN 0.292 nan 8.280 nan 0.000 0.513 83 C N 0.320 119.526 119.300 -0.158 0.000 2.446 83 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 83 C C 2.571 177.331 174.990 -0.383 0.000 1.275 83 C CA 1.328 60.202 59.018 -0.239 0.000 1.727 83 C CB -1.138 26.479 27.740 -0.204 0.000 2.010 83 C HN 0.624 nan 8.230 nan 0.000 0.486 84 Q N 0.854 120.445 119.800 -0.348 0.000 2.124 84 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 84 Q C 2.462 177.977 176.000 -0.809 0.000 0.977 84 Q CA 1.746 57.182 55.803 -0.612 0.000 0.850 84 Q CB -0.300 28.395 28.738 -0.071 0.000 0.901 84 Q HN 0.756 nan 8.270 nan 0.000 0.429 85 A N 1.173 123.681 122.820 -0.520 0.000 1.872 85 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 85 A C 1.917 179.186 177.584 -0.524 0.000 1.187 85 A CA 1.014 52.769 52.037 -0.470 0.000 0.614 85 A CB -0.290 18.500 19.000 -0.350 0.000 0.826 85 A HN 0.137 nan 8.150 nan 0.000 0.442 86 E N -0.069 119.782 120.200 -0.582 0.000 2.333 86 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 86 E C 1.855 178.211 176.600 -0.406 0.000 1.010 86 E CA 1.545 57.652 56.400 -0.489 0.000 0.841 86 E CB -0.462 28.933 29.700 -0.508 0.000 0.757 86 E HN 0.650 nan 8.360 nan 0.000 0.508 87 T N 0.467 114.682 114.554 -0.566 0.000 2.937 87 T HA 0.076 4.426 4.350 -0.000 0.000 0.260 87 T C 2.082 176.499 174.700 -0.470 0.000 1.051 87 T CA 0.334 62.103 62.100 -0.552 0.000 1.141 87 T CB 0.055 68.361 68.868 -0.936 0.000 0.879 87 T HN 0.127 nan 8.240 nan 0.000 0.459 88 I N 1.031 121.249 120.570 -0.587 0.000 2.315 88 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 88 I C 2.815 178.831 176.117 -0.168 0.000 1.117 88 I CA 1.049 62.149 61.300 -0.333 0.000 1.404 88 I CB -0.388 37.423 38.000 -0.315 0.000 1.071 88 I HN 0.126 nan 8.210 nan 0.000 0.419 89 R N 1.148 121.523 120.500 -0.209 0.000 2.083 89 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 89 R C 2.350 178.590 176.300 -0.101 0.000 1.137 89 R CA 2.470 58.484 56.100 -0.143 0.000 0.951 89 R CB -0.421 29.771 30.300 -0.180 0.000 0.851 89 R HN 0.397 nan 8.270 nan 0.000 0.434 90 T N -0.301 114.181 114.554 -0.119 0.000 2.684 90 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 90 T C 1.994 176.690 174.700 -0.007 0.000 1.036 90 T CA 1.491 63.556 62.100 -0.059 0.000 1.148 90 T CB -0.616 68.217 68.868 -0.058 0.000 0.863 90 T HN 0.069 nan 8.240 nan 0.000 0.436 91 V N 1.433 121.347 119.914 0.001 0.000 2.392 91 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 91 V C 2.487 178.629 176.094 0.080 0.000 1.059 91 V CA 1.452 63.792 62.300 0.067 0.000 1.051 91 V CB -0.688 31.202 31.823 0.112 0.000 0.658 91 V HN 0.513 nan 8.190 nan 0.000 0.455 92 I N 0.161 120.765 120.570 0.056 0.000 2.235 92 I HA -0.090 4.080 4.170 -0.000 0.000 0.241 92 I C 2.658 178.791 176.117 0.027 0.000 1.085 92 I CA 1.159 62.492 61.300 0.055 0.000 1.378 92 I CB -0.689 37.336 38.000 0.043 0.000 1.076 92 I HN 0.242 nan 8.210 nan 0.000 0.415 93 A N 1.199 124.017 122.820 -0.003 0.000 2.084 93 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 93 A C 2.078 179.670 177.584 0.013 0.000 1.161 93 A CA 1.463 53.491 52.037 -0.014 0.000 0.653 93 A CB -0.652 18.329 19.000 -0.031 0.000 0.802 93 A HN 0.377 nan 8.150 nan 0.000 0.457 94 I N -1.466 119.125 120.570 0.035 0.000 2.928 94 I HA 0.000 4.170 4.170 -0.000 0.000 0.266 94 I C 1.749 177.902 176.117 0.060 0.000 1.234 94 I CA 1.014 62.347 61.300 0.055 0.000 1.483 94 I CB -0.871 37.180 38.000 0.084 0.000 1.097 94 I HN 0.164 nan 8.210 nan 0.000 0.455 95 R N -0.079 120.456 120.500 0.059 0.000 2.468 95 R HA 0.336 4.676 4.340 -0.000 0.000 0.280 95 R C 0.371 176.705 176.300 0.057 0.000 0.963 95 R CA -0.064 56.073 56.100 0.062 0.000 1.083 95 R CB 0.009 30.352 30.300 0.072 0.000 1.200 95 R HN 0.147 nan 8.270 nan 0.000 0.541 96 I N 3.962 124.564 120.570 0.053 0.000 2.494 96 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 96 I C -1.453 174.706 176.117 0.069 0.000 1.106 96 I CA -1.519 59.822 61.300 0.070 0.000 1.369 96 I CB 0.440 38.482 38.000 0.070 0.000 1.410 96 I HN -0.015 nan 8.210 nan 0.000 0.523 97 P HA -0.023 nan 4.420 nan 0.000 0.272 97 P C -0.250 177.091 177.300 0.069 0.000 1.254 97 P CA -0.452 62.682 63.100 0.057 0.000 0.795 97 P CB 0.535 32.261 31.700 0.045 0.000 1.022 98 E N 0.313 120.545 120.200 0.053 0.000 2.480 98 E HA -0.132 4.218 4.350 -0.000 0.000 0.258 98 E C -0.093 176.549 176.600 0.071 0.000 0.984 98 E CA -0.053 56.383 56.400 0.060 0.000 0.930 98 E CB -0.067 29.654 29.700 0.035 0.000 0.936 98 E HN 0.401 nan 8.360 nan 0.000 0.466 99 H N 5.035 124.114 119.070 0.015 0.000 2.929 99 H HA 0.112 4.668 4.556 -0.000 0.000 0.317 99 H C -0.416 174.913 175.328 0.002 0.000 1.031 99 H CA 0.889 56.943 56.048 0.010 0.000 1.466 99 H CB 0.339 30.108 29.762 0.012 0.000 1.482 99 H HN 0.589 nan 8.280 nan 0.000 0.561 100 K N 2.316 122.352 120.400 -0.606 0.000 2.670 100 K HA 0.246 4.566 4.320 -0.000 0.000 0.289 100 K C -0.766 175.603 176.600 -0.385 0.000 1.045 100 K CA -1.002 55.001 56.287 -0.473 0.000 0.834 100 K CB 0.661 33.042 32.500 -0.198 0.000 1.531 100 K HN 0.336 nan 8.250 nan 0.000 0.376 101 E N 0.478 120.543 120.200 -0.226 0.000 2.411 101 E HA 0.204 4.554 4.350 -0.000 0.000 0.204 101 E C -1.197 175.345 176.600 -0.096 0.000 1.059 101 E CA 0.004 56.318 56.400 -0.143 0.000 1.112 101 E CB 0.488 30.128 29.700 -0.101 0.000 1.168 101 E HN 0.366 nan 8.360 nan 0.000 0.445 102 E N -0.977 119.167 120.200 -0.093 0.000 2.456 102 E HA 0.242 4.592 4.350 -0.000 0.000 0.276 102 E C -0.606 175.959 176.600 -0.059 0.000 0.981 102 E CA -0.896 55.464 56.400 -0.068 0.000 0.814 102 E CB 1.137 30.800 29.700 -0.062 0.000 1.382 102 E HN -0.108 nan 8.360 nan 0.000 0.459 103 D N 0.164 120.534 120.400 -0.049 0.000 3.044 103 D HA -0.199 4.441 4.640 -0.000 0.000 0.223 103 D C 0.383 176.662 176.300 -0.036 0.000 1.191 103 D CA 0.677 54.653 54.000 -0.040 0.000 0.881 103 D CB -0.636 40.144 40.800 -0.033 0.000 1.115 103 D HN 0.318 nan 8.370 nan 0.000 0.408 104 N N -0.167 118.507 118.700 -0.044 0.000 2.627 104 N HA -0.020 4.720 4.740 -0.000 0.000 0.196 104 N C 1.505 176.995 175.510 -0.034 0.000 1.268 104 N CA 0.334 53.359 53.050 -0.042 0.000 0.904 104 N CB 0.059 38.512 38.487 -0.057 0.000 1.016 104 N HN 0.486 nan 8.380 nan 0.000 0.448 105 L N -0.594 120.610 121.223 -0.032 0.000 2.044 105 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 105 L C 2.482 179.339 176.870 -0.022 0.000 1.075 105 L CA 1.254 56.077 54.840 -0.029 0.000 0.747 105 L CB -0.823 41.216 42.059 -0.034 0.000 0.903 105 L HN 0.156 nan 8.230 nan 0.000 0.435 106 G N 0.091 108.878 108.800 -0.021 0.000 2.404 106 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 106 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 106 G C 1.598 176.508 174.900 0.017 0.000 1.174 106 G CA 0.951 46.043 45.100 -0.014 0.000 0.780 106 G HN 0.177 nan 8.290 nan 0.000 0.537 107 V N 1.896 121.826 119.914 0.026 0.000 2.324 107 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 107 V C 3.336 179.487 176.094 0.095 0.000 1.060 107 V CA 2.078 64.421 62.300 0.072 0.000 1.042 107 V CB -1.228 30.620 31.823 0.041 0.000 0.650 107 V HN 0.483 nan 8.190 nan 0.000 0.450 108 A N 0.076 122.907 122.820 0.019 0.000 1.892 108 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 108 A C 2.435 180.063 177.584 0.074 0.000 1.188 108 A CA 2.365 54.409 52.037 0.012 0.000 0.631 108 A CB -0.878 18.113 19.000 -0.014 0.000 0.822 108 A HN 0.345 nan 8.150 nan 0.000 0.447 109 V N 0.166 120.111 119.914 0.051 0.000 2.252 109 V HA -0.400 3.720 4.120 -0.000 0.000 0.249 109 V C 2.688 178.831 176.094 0.082 0.000 1.056 109 V CA 2.469 64.798 62.300 0.049 0.000 1.022 109 V CB -1.128 30.704 31.823 0.014 0.000 0.641 109 V HN 0.684 nan 8.190 nan 0.000 0.445 110 Q N -0.806 119.054 119.800 0.100 0.000 2.062 110 Q HA -0.304 4.036 4.340 -0.000 0.000 0.209 110 Q C 2.214 178.268 176.000 0.090 0.000 0.996 110 Q CA 2.431 58.293 55.803 0.098 0.000 0.859 110 Q CB -0.413 28.392 28.738 0.113 0.000 0.920 110 Q HN 0.725 nan 8.270 nan 0.000 0.415 111 H N 0.114 119.199 119.070 0.024 0.000 2.319 111 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 111 H C 2.042 177.383 175.328 0.023 0.000 1.092 111 H CA 1.608 57.669 56.048 0.022 0.000 1.302 111 H CB -0.400 29.375 29.762 0.021 0.000 1.373 111 H HN 0.382 nan 8.280 nan 0.000 0.497 112 A N 0.197 123.108 122.820 0.152 0.000 1.883 112 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 112 A C 2.620 180.244 177.584 0.068 0.000 1.186 112 A CA 1.991 54.083 52.037 0.091 0.000 0.624 112 A CB -0.923 18.120 19.000 0.071 0.000 0.822 112 A HN 0.260 nan 8.150 nan 0.000 0.444 113 V N -0.083 119.871 119.914 0.067 0.000 2.427 113 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 113 V C 2.520 178.638 176.094 0.040 0.000 1.051 113 V CA 1.761 64.101 62.300 0.066 0.000 1.048 113 V CB -0.776 31.099 31.823 0.087 0.000 0.666 113 V HN 0.552 nan 8.190 nan 0.000 0.456 114 L N -0.504 120.726 121.223 0.012 0.000 2.083 114 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 114 L C 2.601 179.463 176.870 -0.014 0.000 1.083 114 L CA 1.710 56.533 54.840 -0.029 0.000 0.752 114 L CB -0.459 41.541 42.059 -0.100 0.000 0.899 114 L HN 0.280 nan 8.230 nan 0.000 0.433 115 K N -0.196 120.210 120.400 0.010 0.000 2.147 115 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 115 K C 2.030 178.645 176.600 0.025 0.000 1.049 115 K CA 1.244 57.544 56.287 0.021 0.000 0.936 115 K CB -0.070 32.454 32.500 0.041 0.000 0.722 115 K HN 0.284 nan 8.250 nan 0.000 0.446 116 I N 0.519 121.108 120.570 0.032 0.000 2.406 116 I HA -0.207 3.963 4.170 -0.000 0.000 0.249 116 I C 1.844 177.977 176.117 0.026 0.000 1.122 116 I CA 1.081 62.403 61.300 0.037 0.000 1.431 116 I CB 0.115 38.144 38.000 0.048 0.000 1.087 116 I HN 0.142 nan 8.210 nan 0.000 0.424 117 I N 1.135 121.712 120.570 0.011 0.000 2.142 117 I HA -0.341 3.829 4.170 -0.000 0.000 0.240 117 I C 2.225 178.326 176.117 -0.026 0.000 1.078 117 I CA 1.935 63.224 61.300 -0.018 0.000 1.343 117 I CB -0.560 37.413 38.000 -0.045 0.000 1.046 117 I HN 0.345 nan 8.210 nan 0.000 0.405 118 D N 1.116 121.503 120.400 -0.022 0.000 2.154 118 D HA -0.281 4.359 4.640 -0.000 0.000 0.190 118 D C 2.020 178.325 176.300 0.009 0.000 1.003 118 D CA 1.908 55.900 54.000 -0.014 0.000 0.849 118 D CB -0.058 40.737 40.800 -0.007 0.000 0.942 118 D HN 0.329 nan 8.370 nan 0.000 0.446 119 E N -0.304 119.908 120.200 0.020 0.000 2.070 119 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 119 E C 2.407 179.030 176.600 0.038 0.000 1.004 119 E CA 0.601 57.021 56.400 0.032 0.000 0.805 119 E CB -0.257 29.471 29.700 0.045 0.000 0.744 119 E HN 0.374 nan 8.360 nan 0.000 0.451 120 L N 1.101 122.345 121.223 0.036 0.000 1.990 120 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 120 L C 2.342 179.239 176.870 0.045 0.000 1.072 120 L CA 1.620 56.484 54.840 0.039 0.000 0.755 120 L CB -0.309 41.760 42.059 0.016 0.000 0.889 120 L HN 0.221 nan 8.230 nan 0.000 0.432 121 E N -0.158 120.067 120.200 0.040 0.000 2.118 121 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 121 E C 2.147 178.827 176.600 0.133 0.000 0.992 121 E CA 1.443 57.918 56.400 0.125 0.000 0.804 121 E CB -0.151 29.602 29.700 0.090 0.000 0.741 121 E HN 0.574 nan 8.360 nan 0.000 0.458 122 I N 1.314 121.929 120.570 0.074 0.000 2.226 122 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 122 I C 2.276 178.409 176.117 0.026 0.000 1.100 122 I CA 0.950 62.278 61.300 0.046 0.000 1.374 122 I CB -0.287 37.729 38.000 0.027 0.000 1.057 122 I HN 0.010 nan 8.210 nan 0.000 0.413 123 K N 0.549 120.962 120.400 0.022 0.000 2.097 123 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 123 K C 1.987 178.599 176.600 0.021 0.000 1.049 123 K CA 2.004 58.290 56.287 -0.001 0.000 0.933 123 K CB -0.889 31.611 32.500 -0.001 0.000 0.717 123 K HN 0.462 nan 8.250 nan 0.000 0.442 124 T N -1.128 113.449 114.554 0.039 0.000 3.215 124 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 124 T C 1.536 176.239 174.700 0.006 0.000 1.149 124 T CA 0.374 62.489 62.100 0.024 0.000 1.042 124 T CB -0.154 68.740 68.868 0.043 0.000 0.966 124 T HN 0.075 nan 8.240 nan 0.000 0.534 125 L N -0.705 120.523 121.223 0.008 0.000 2.858 125 L HA 0.453 4.793 4.340 -0.000 0.000 0.251 125 L C 2.423 179.295 176.870 0.003 0.000 1.149 125 L CA 0.158 54.988 54.840 -0.018 0.000 0.955 125 L CB 0.222 42.252 42.059 -0.047 0.000 1.289 125 L HN 0.392 nan 8.230 nan 0.000 0.542 126 G N -0.992 107.818 108.800 0.017 0.000 2.838 126 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.210 126 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.210 126 G C 1.174 176.096 174.900 0.037 0.000 1.153 126 G CA 0.516 45.623 45.100 0.013 0.000 0.778 126 G HN 0.265 nan 8.290 nan 0.000 0.539 127 S N -0.898 114.855 115.700 0.088 0.000 2.728 127 S HA 0.167 4.637 4.470 -0.000 0.000 0.257 127 S C 1.784 176.551 174.600 0.279 0.000 1.060 127 S CA 0.195 58.496 58.200 0.168 0.000 1.126 127 S CB 0.892 64.229 63.200 0.228 0.000 1.099 127 S HN 0.342 nan 8.310 nan 0.000 0.617 128 G N 1.103 110.002 108.800 0.164 0.000 3.234 128 G HA2 0.124 4.083 3.960 -0.000 0.000 0.221 128 G HA3 0.124 4.083 3.960 -0.000 0.000 0.221 128 G C 0.607 175.561 174.900 0.089 0.000 1.229 128 G CA 0.242 45.412 45.100 0.116 0.000 0.909 128 G HN 0.235 nan 8.290 nan 0.000 0.510 129 E N -0.602 119.663 120.200 0.108 0.000 2.679 129 E HA 0.055 4.405 4.350 -0.000 0.000 0.221 129 E C 1.482 178.137 176.600 0.091 0.000 0.928 129 E CA -0.109 56.334 56.400 0.072 0.000 1.296 129 E CB 0.260 29.983 29.700 0.038 0.000 1.235 129 E HN 0.321 nan 8.360 nan 0.000 0.622 130 K N 0.784 121.265 120.400 0.134 0.000 2.589 130 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 130 K C 1.822 178.498 176.600 0.127 0.000 1.040 130 K CA 0.652 57.043 56.287 0.173 0.000 0.950 130 K CB 0.096 32.713 32.500 0.194 0.000 0.781 130 K HN -0.120 nan 8.250 nan 0.000 0.486 131 S N -0.164 115.579 115.700 0.071 0.000 2.371 131 S HA -0.007 4.463 4.470 -0.000 0.000 0.219 131 S C 1.940 176.521 174.600 -0.032 0.000 1.040 131 S CA 0.805 59.009 58.200 0.007 0.000 0.958 131 S CB -0.011 63.204 63.200 0.025 0.000 0.860 131 S HN 0.473 nan 8.310 nan 0.000 0.487 132 G N 0.081 108.878 108.800 -0.006 0.000 2.708 132 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.210 132 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.210 132 G C 1.230 176.117 174.900 -0.022 0.000 1.141 132 G CA 0.995 46.083 45.100 -0.021 0.000 0.788 132 G HN 0.555 nan 8.290 nan 0.000 0.531 133 S N -1.192 114.506 115.700 -0.003 0.000 2.589 133 S HA 0.242 4.712 4.470 -0.000 0.000 0.235 133 S C 2.251 176.814 174.600 -0.062 0.000 1.051 133 S CA 1.063 59.283 58.200 0.033 0.000 0.978 133 S CB -0.071 63.207 63.200 0.130 0.000 0.929 133 S HN 0.298 nan 8.310 nan 0.000 0.523 134 G N 0.860 109.528 108.800 -0.220 0.000 2.408 134 G HA2 0.090 4.050 3.960 -0.000 0.000 0.217 134 G HA3 0.090 4.050 3.960 -0.000 0.000 0.217 134 G C 1.154 175.653 174.900 -0.670 0.000 1.150 134 G CA 0.837 45.455 45.100 -0.803 0.000 0.776 134 G HN 0.595 nan 8.290 nan 0.000 0.542 135 G N -0.232 108.371 108.800 -0.328 0.000 3.337 135 G HA2 0.422 4.382 3.960 -0.000 0.000 0.246 135 G HA3 0.422 4.382 3.960 -0.000 0.000 0.246 135 G C 1.317 176.114 174.900 -0.172 0.000 1.131 135 G CA 0.996 45.954 45.100 -0.237 0.000 0.773 135 G HN 0.518 nan 8.290 nan 0.000 0.544 136 A N 1.628 124.359 122.820 -0.149 0.000 2.021 136 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 136 A C 0.572 178.118 177.584 -0.064 0.000 1.163 136 A CA 1.044 53.031 52.037 -0.084 0.000 0.676 136 A CB -0.076 18.902 19.000 -0.036 0.000 0.818 136 A HN 0.330 nan 8.150 nan 0.000 0.453 137 P HA 0.059 nan 4.420 nan 0.000 0.252 137 P C 0.838 178.112 177.300 -0.043 0.000 1.211 137 P CA 1.005 64.097 63.100 -0.013 0.000 0.824 137 P CB 0.364 32.108 31.700 0.073 0.000 1.077 138 T N 0.567 115.065 114.554 -0.093 0.000 2.985 138 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 138 T C -0.663 173.971 174.700 -0.109 0.000 1.076 138 T CA 0.915 62.960 62.100 -0.092 0.000 1.135 138 T CB -1.749 67.046 68.868 -0.121 0.000 0.890 138 T HN 0.282 nan 8.240 nan 0.000 0.480 139 P HA 0.121 nan 4.420 nan 0.000 0.225 139 P C 1.287 178.408 177.300 -0.299 0.000 1.156 139 P CA 0.758 63.689 63.100 -0.281 0.000 0.787 139 P CB -0.147 31.381 31.700 -0.286 0.000 0.802 140 I N -0.722 119.766 120.570 -0.137 0.000 2.703 140 I HA 0.037 4.207 4.170 -0.000 0.000 0.259 140 I C 2.634 178.763 176.117 0.020 0.000 1.151 140 I CA 1.210 62.484 61.300 -0.043 0.000 1.470 140 I CB -0.978 37.010 38.000 -0.020 0.000 1.112 140 I HN -0.065 nan 8.210 nan 0.000 0.437 141 G N 0.820 109.619 108.800 -0.001 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 1.698 176.624 174.900 0.042 0.000 1.156 141 G CA 0.215 45.327 45.100 0.020 0.000 0.793 141 G HN 0.184 nan 8.290 nan 0.000 0.535 142 M N -0.655 118.968 119.600 0.038 0.000 2.447 142 M HA 0.242 4.722 4.480 -0.000 0.000 0.264 142 M C 0.882 177.318 176.300 0.226 0.000 1.095 142 M CA 0.225 55.575 55.300 0.083 0.000 1.125 142 M CB 0.074 32.700 32.600 0.043 0.000 1.389 142 M HN 0.176 nan 8.290 nan 0.000 0.459 143 Y N 0.064 120.357 120.300 -0.012 0.000 2.314 143 Y HA 0.322 4.872 4.550 -0.000 0.000 0.359 143 Y C 1.339 177.235 175.900 -0.008 0.000 1.360 143 Y CA -0.566 57.528 58.100 -0.010 0.000 1.697 143 Y CB 0.549 39.004 38.460 -0.009 0.000 1.630 143 Y HN 0.183 nan 8.280 nan 0.000 0.583 144 A N 0.462 123.344 122.820 0.104 0.000 2.832 144 A HA -0.252 4.068 4.320 -0.000 0.000 0.280 144 A C 1.190 178.787 177.584 0.021 0.000 1.464 144 A CA 1.016 53.077 52.037 0.039 0.000 0.804 144 A CB -2.581 16.455 19.000 0.059 0.000 1.020 144 A HN 0.816 nan 8.150 nan 0.000 0.563 145 L N -2.802 118.419 121.223 -0.004 0.000 2.261 145 L HA 0.081 4.421 4.340 -0.000 0.000 0.216 145 L C 1.193 178.053 176.870 -0.018 0.000 1.114 145 L CA 1.825 56.662 54.840 -0.005 0.000 0.777 145 L CB -0.147 41.891 42.059 -0.035 0.000 0.910 145 L HN 0.448 nan 8.230 nan 0.000 0.440 146 R N 1.575 122.057 120.500 -0.030 0.000 2.287 146 R HA 0.141 4.480 4.340 -0.000 0.000 0.327 146 R C 0.350 176.643 176.300 -0.013 0.000 1.109 146 R CA -0.405 55.680 56.100 -0.025 0.000 1.013 146 R CB 0.378 30.656 30.300 -0.037 0.000 1.126 146 R HN 0.378 nan 8.270 nan 0.000 0.503 177 P HA -0.037 nan 4.420 nan 0.000 0.234 177 P C 1.429 178.728 177.300 -0.002 0.000 1.167 177 P CA 1.115 64.215 63.100 0.000 0.000 0.763 177 P CB -0.094 31.606 31.700 0.000 0.000 0.835 178 S N -0.800 114.899 115.700 -0.001 0.000 2.461 178 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 178 S C 1.940 176.540 174.600 -0.001 0.000 1.005 178 S CA 0.050 58.248 58.200 -0.003 0.000 0.942 178 S CB -1.383 61.816 63.200 -0.002 0.000 0.776 178 S HN 0.092 nan 8.310 nan 0.000 0.514 179 L N 0.431 121.655 121.223 0.002 0.000 2.156 179 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 179 L C 2.368 179.240 176.870 0.004 0.000 1.095 179 L CA 1.018 55.861 54.840 0.006 0.000 0.770 179 L CB -0.286 41.779 42.059 0.010 0.000 0.914 179 L HN 0.422 nan 8.230 nan 0.000 0.439 180 L N -0.384 120.840 121.223 0.001 0.000 2.046 180 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 180 L C 2.133 178.998 176.870 -0.009 0.000 1.077 180 L CA 1.783 56.621 54.840 -0.002 0.000 0.747 180 L CB -0.326 41.731 42.059 -0.004 0.000 0.896 180 L HN 0.192 nan 8.230 nan 0.000 0.432 181 L N -0.598 120.617 121.223 -0.013 0.000 2.217 181 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 181 L C 2.470 179.330 176.870 -0.017 0.000 1.107 181 L CA 1.192 56.018 54.840 -0.023 0.000 0.783 181 L CB -0.617 41.427 42.059 -0.026 0.000 0.919 181 L HN 0.424 nan 8.230 nan 0.000 0.442 182 E N 0.612 120.808 120.200 -0.006 0.000 2.274 182 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 182 E C 2.294 178.899 176.600 0.009 0.000 0.996 182 E CA 0.470 56.871 56.400 0.003 0.000 0.840 182 E CB 0.169 29.874 29.700 0.008 0.000 0.772 182 E HN 0.482 nan 8.360 nan 0.000 0.491 183 L N 0.227 121.452 121.223 0.003 0.000 2.179 183 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 183 L C 2.720 179.588 176.870 -0.003 0.000 1.096 183 L CA 0.556 55.397 54.840 0.002 0.000 0.779 183 L CB -0.138 41.920 42.059 -0.001 0.000 0.922 183 L HN 0.094 nan 8.230 nan 0.000 0.443 184 R N -0.682 119.810 120.500 -0.014 0.000 2.081 184 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 184 R C 2.234 178.524 176.300 -0.017 0.000 1.131 184 R CA 1.304 57.387 56.100 -0.028 0.000 0.960 184 R CB 0.053 30.321 30.300 -0.054 0.000 0.856 184 R HN 0.353 nan 8.270 nan 0.000 0.436 185 Q N 0.328 120.123 119.800 -0.008 0.000 2.049 185 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 185 Q C 2.069 178.097 176.000 0.046 0.000 0.971 185 Q CA 0.833 56.639 55.803 0.005 0.000 0.833 185 Q CB -0.061 28.676 28.738 -0.002 0.000 0.896 185 Q HN 0.351 nan 8.270 nan 0.000 0.434 186 I N 1.924 122.535 120.570 0.068 0.000 2.657 186 I HA -0.227 3.942 4.170 -0.000 0.000 0.261 186 I C 1.372 177.595 176.117 0.176 0.000 1.212 186 I CA 1.243 62.635 61.300 0.153 0.000 1.453 186 I CB -0.835 37.231 38.000 0.110 0.000 1.092 186 I HN 0.154 nan 8.210 nan 0.000 0.452 187 D N 0.538 120.986 120.400 0.080 0.000 2.197 187 D HA 0.060 4.700 4.640 -0.000 0.000 0.212 187 D C 2.240 178.587 176.300 0.079 0.000 0.963 187 D CA 1.234 55.266 54.000 0.054 0.000 0.864 187 D CB 0.224 41.030 40.800 0.010 0.000 1.009 187 D HN 0.249 nan 8.370 nan 0.000 0.479 188 A N 1.160 124.009 122.820 0.048 0.000 1.929 188 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 188 A C 1.821 179.421 177.584 0.027 0.000 1.176 188 A CA 1.401 53.454 52.037 0.027 0.000 0.628 188 A CB -0.281 18.717 19.000 -0.004 0.000 0.816 188 A HN -0.010 nan 8.150 nan 0.000 0.444 189 D N -0.694 119.728 120.400 0.037 0.000 2.097 189 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 189 D C 1.404 177.670 176.300 -0.057 0.000 0.989 189 D CA 1.168 55.152 54.000 -0.027 0.000 0.827 189 D CB -0.399 40.376 40.800 -0.042 0.000 0.966 189 D HN 0.460 nan 8.370 nan 0.000 0.456 190 F N -0.154 119.762 119.950 -0.057 0.000 2.546 190 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 190 F C 2.131 177.881 175.800 -0.084 0.000 1.120 190 F CA 0.485 58.442 58.000 -0.072 0.000 1.456 190 F CB 0.074 39.035 39.000 -0.065 0.000 1.088 190 F HN -0.056 nan 8.300 nan 0.000 0.572 191 M N -1.375 118.277 119.600 0.087 0.000 2.476 191 M HA 0.038 4.518 4.480 -0.000 0.000 0.262 191 M C 2.003 178.293 176.300 -0.016 0.000 1.111 191 M CA 0.726 56.046 55.300 0.033 0.000 1.127 191 M CB -0.861 31.762 32.600 0.037 0.000 1.376 191 M HN 0.202 nan 8.290 nan 0.000 0.465 192 L N 0.875 122.070 121.223 -0.045 0.000 2.095 192 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 192 L C 2.144 178.958 176.870 -0.093 0.000 1.080 192 L CA 1.691 56.484 54.840 -0.078 0.000 0.759 192 L CB -0.477 41.532 42.059 -0.083 0.000 0.914 192 L HN 0.038 nan 8.230 nan 0.000 0.439 193 K N -0.417 119.904 120.400 -0.130 0.000 2.152 193 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 193 K C 2.042 178.544 176.600 -0.163 0.000 1.048 193 K CA 1.553 57.742 56.287 -0.163 0.000 0.933 193 K CB -0.883 31.462 32.500 -0.258 0.000 0.721 193 K HN 0.325 nan 8.250 nan 0.000 0.447 194 V N 1.438 121.249 119.914 -0.172 0.000 2.283 194 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 194 V C 2.581 178.666 176.094 -0.016 0.000 1.039 194 V CA 1.928 64.094 62.300 -0.223 0.000 1.016 194 V CB -0.526 31.198 31.823 -0.166 0.000 0.650 194 V HN 0.415 nan 8.190 nan 0.000 0.449 195 E N 0.501 120.717 120.200 0.026 0.000 2.070 195 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 195 E C 2.197 178.846 176.600 0.082 0.000 1.004 195 E CA 1.884 58.344 56.400 0.100 0.000 0.805 195 E CB -0.232 29.416 29.700 -0.087 0.000 0.744 195 E HN 0.562 nan 8.360 nan 0.000 0.451 196 L N 0.368 121.602 121.223 0.019 0.000 2.027 196 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 196 L C 2.825 179.752 176.870 0.095 0.000 1.074 196 L CA 1.039 55.903 54.840 0.039 0.000 0.745 196 L CB -0.655 41.402 42.059 -0.003 0.000 0.898 196 L HN 0.273 nan 8.230 nan 0.000 0.433 197 A N -0.325 122.548 122.820 0.089 0.000 1.940 197 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 197 A C 2.357 180.086 177.584 0.242 0.000 1.176 197 A CA 2.387 54.523 52.037 0.165 0.000 0.631 197 A CB -0.901 18.227 19.000 0.214 0.000 0.814 197 A HN 0.399 nan 8.150 nan 0.000 0.446 198 T N -0.154 114.549 114.554 0.249 0.000 2.708 198 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 198 T C 2.053 176.856 174.700 0.171 0.000 1.037 198 T CA 1.971 64.209 62.100 0.230 0.000 1.146 198 T CB -0.579 68.423 68.868 0.224 0.000 0.865 198 T HN 0.600 nan 8.240 nan 0.000 0.435 199 T N 1.197 115.845 114.554 0.158 0.000 2.652 199 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 199 T C 1.819 176.587 174.700 0.113 0.000 1.039 199 T CA 1.390 63.563 62.100 0.122 0.000 1.153 199 T CB -0.524 68.407 68.868 0.104 0.000 0.863 199 T HN 0.444 nan 8.240 nan 0.000 0.428 200 H N 0.938 120.045 119.070 0.062 0.000 2.321 200 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 200 H C 2.401 177.760 175.328 0.053 0.000 1.087 200 H CA 1.418 57.497 56.048 0.051 0.000 1.319 200 H CB -0.621 29.170 29.762 0.048 0.000 1.379 200 H HN 0.209 nan 8.280 nan 0.000 0.501 201 L N 1.330 122.717 121.223 0.275 0.000 2.021 201 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 201 L C 2.938 179.869 176.870 0.102 0.000 1.074 201 L CA 2.479 57.434 54.840 0.192 0.000 0.760 201 L CB -1.093 41.052 42.059 0.144 0.000 0.889 201 L HN 0.459 nan 8.230 nan 0.000 0.433 202 S N -2.310 113.435 115.700 0.075 0.000 2.359 202 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 202 S C 1.932 176.541 174.600 0.015 0.000 1.039 202 S CA 1.994 60.219 58.200 0.041 0.000 1.042 202 S CB -1.456 61.767 63.200 0.038 0.000 0.915 202 S HN 0.577 nan 8.310 nan 0.000 0.439 203 T N 2.796 117.337 114.554 -0.022 0.000 2.607 203 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 203 T C 1.956 176.631 174.700 -0.042 0.000 1.049 203 T CA 1.809 63.867 62.100 -0.070 0.000 1.162 203 T CB -0.481 68.272 68.868 -0.192 0.000 0.863 203 T HN 0.229 nan 8.240 nan 0.000 0.424 204 M N 0.773 120.361 119.600 -0.019 0.000 2.088 204 M HA -0.127 4.353 4.480 -0.000 0.000 0.256 204 M C 2.474 178.799 176.300 0.041 0.000 1.071 204 M CA 1.419 56.746 55.300 0.047 0.000 1.097 204 M CB -1.415 31.266 32.600 0.136 0.000 1.315 204 M HN 0.155 nan 8.290 nan 0.000 0.406 205 V N 0.125 120.063 119.914 0.039 0.000 2.220 205 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 205 V C 2.395 178.507 176.094 0.029 0.000 1.049 205 V CA 2.078 64.396 62.300 0.031 0.000 1.003 205 V CB -0.831 31.008 31.823 0.028 0.000 0.634 205 V HN 0.463 nan 8.190 nan 0.000 0.444 206 R N 0.308 120.822 120.500 0.024 0.000 2.119 206 R HA -0.225 4.115 4.340 -0.000 0.000 0.246 206 R C 2.415 178.736 176.300 0.035 0.000 1.146 206 R CA 1.652 57.767 56.100 0.026 0.000 0.962 206 R CB -0.785 29.525 30.300 0.016 0.000 0.863 206 R HN 0.575 nan 8.270 nan 0.000 0.442 207 A N 0.784 123.622 122.820 0.030 0.000 1.883 207 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 207 A C 2.419 180.039 177.584 0.061 0.000 1.186 207 A CA 1.688 53.748 52.037 0.039 0.000 0.624 207 A CB -0.626 18.392 19.000 0.030 0.000 0.822 207 A HN 0.135 nan 8.150 nan 0.000 0.444 208 V N 0.923 120.872 119.914 0.058 0.000 2.343 208 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 208 V C 2.450 178.606 176.094 0.103 0.000 1.051 208 V CA 1.710 64.054 62.300 0.074 0.000 1.036 208 V CB -0.828 31.023 31.823 0.047 0.000 0.654 208 V HN 0.512 nan 8.190 nan 0.000 0.451 209 I N 1.040 121.657 120.570 0.079 0.000 2.099 209 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 209 I C 2.399 178.608 176.117 0.154 0.000 1.066 209 I CA 2.424 63.780 61.300 0.093 0.000 1.324 209 I CB -1.835 36.200 38.000 0.058 0.000 1.037 209 I HN 0.483 nan 8.210 nan 0.000 0.401 210 N N 1.442 120.213 118.700 0.118 0.000 2.005 210 N HA -0.236 4.504 4.740 -0.000 0.000 0.199 210 N C 1.901 177.504 175.510 0.154 0.000 1.054 210 N CA 2.620 55.742 53.050 0.121 0.000 0.864 210 N CB -0.334 38.202 38.487 0.083 0.000 1.063 210 N HN 0.326 nan 8.380 nan 0.000 0.428 211 A N -0.872 122.031 122.820 0.140 0.000 1.940 211 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 211 A C 2.309 180.014 177.584 0.202 0.000 1.190 211 A CA 2.032 54.155 52.037 0.143 0.000 0.647 211 A CB -1.533 17.541 19.000 0.123 0.000 0.821 211 A HN 0.710 nan 8.150 nan 0.000 0.457 212 Y N 0.222 120.598 120.300 0.126 0.000 2.109 212 Y HA -0.115 4.435 4.550 -0.000 0.000 0.285 212 Y C 2.045 178.108 175.900 0.271 0.000 1.131 212 Y CA 1.843 60.050 58.100 0.180 0.000 1.121 212 Y CB -0.408 38.137 38.460 0.141 0.000 0.987 212 Y HN 0.193 nan 8.280 nan 0.000 0.495 213 L N -0.348 121.132 121.223 0.429 0.000 2.211 213 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 213 L C 2.070 179.174 176.870 0.390 0.000 1.092 213 L CA 1.017 56.063 54.840 0.343 0.000 0.767 213 L CB -0.678 41.541 42.059 0.265 0.000 0.894 213 L HN 0.350 nan 8.230 nan 0.000 0.437 214 L N -0.918 120.455 121.223 0.250 0.000 2.071 214 L HA -0.068 4.271 4.340 -0.000 0.000 0.201 214 L C 2.289 179.187 176.870 0.047 0.000 1.076 214 L CA 1.542 56.471 54.840 0.148 0.000 0.755 214 L CB -1.059 41.052 42.059 0.086 0.000 0.915 214 L HN 0.237 nan 8.230 nan 0.000 0.445 215 N N -0.706 118.006 118.700 0.021 0.000 2.081 215 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 215 N C 1.607 176.964 175.510 -0.255 0.000 1.053 215 N CA 1.538 54.528 53.050 -0.101 0.000 0.846 215 N CB -0.496 37.971 38.487 -0.034 0.000 1.032 215 N HN 0.548 nan 8.380 nan 0.000 0.431 216 W N 3.067 124.164 121.300 -0.339 0.000 2.082 216 W HA -0.480 4.180 4.660 -0.000 0.000 0.346 216 W C 1.424 177.769 176.519 -0.289 0.000 1.775 216 W CA 2.411 59.474 57.345 -0.470 0.000 1.992 216 W CB -1.536 27.416 29.460 -0.848 0.000 0.925 216 W HN 0.205 nan 8.180 nan 0.000 0.463 217 K N 1.515 121.262 120.400 -1.089 0.000 2.127 217 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 217 K C 2.038 178.389 176.600 -0.415 0.000 1.047 217 K CA 2.377 58.095 56.287 -0.949 0.000 0.927 217 K CB -0.717 30.977 32.500 -1.342 0.000 0.716 217 K HN 0.424 nan 8.250 nan 0.000 0.450 218 K N 0.446 120.640 120.400 -0.342 0.000 2.155 218 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 218 K C 2.076 178.622 176.600 -0.090 0.000 1.052 218 K CA 0.885 57.063 56.287 -0.182 0.000 0.948 218 K CB -0.136 32.276 32.500 -0.147 0.000 0.728 218 K HN -0.010 nan 8.250 nan 0.000 0.448 219 L N 0.496 121.682 121.223 -0.062 0.000 2.083 219 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 219 L C 1.932 178.831 176.870 0.049 0.000 1.083 219 L CA 1.590 56.444 54.840 0.023 0.000 0.752 219 L CB -0.325 41.777 42.059 0.071 0.000 0.899 219 L HN 0.116 nan 8.230 nan 0.000 0.433 220 I N -2.565 118.031 120.570 0.045 0.000 2.731 220 I HA -0.022 4.148 4.170 -0.000 0.000 0.260 220 I C 1.186 177.318 176.117 0.024 0.000 1.138 220 I CA 0.611 61.952 61.300 0.069 0.000 1.461 220 I CB -0.176 37.896 38.000 0.120 0.000 1.128 220 I HN 0.080 nan 8.210 nan 0.000 0.438 221 Q N 2.342 122.125 119.800 -0.029 0.000 2.626 221 Q HA 0.264 4.604 4.340 -0.000 0.000 0.239 221 Q C -1.837 174.134 176.000 -0.048 0.000 1.101 221 Q CA -1.414 54.365 55.803 -0.040 0.000 0.918 221 Q CB 1.306 29.998 28.738 -0.076 0.000 1.151 221 Q HN 0.218 nan 8.270 nan 0.000 0.531 222 P HA 0.090 nan 4.420 nan 0.000 0.251 222 P C 0.517 177.807 177.300 -0.016 0.000 1.223 222 P CA 0.291 63.381 63.100 -0.016 0.000 0.796 222 P CB 0.603 32.310 31.700 0.012 0.000 1.068 223 R N -1.771 118.722 120.500 -0.012 0.000 2.521 223 R HA 0.168 4.508 4.340 -0.000 0.000 0.289 223 R C 0.734 177.030 176.300 -0.007 0.000 0.936 223 R CA 0.479 56.574 56.100 -0.009 0.000 1.089 223 R CB 0.246 30.548 30.300 0.003 0.000 1.348 223 R HN -0.033 nan 8.270 nan 0.000 0.536 224 T N 0.069 114.616 114.554 -0.012 0.000 13.608 224 T HA -0.331 4.019 4.350 -0.000 0.000 0.419 224 T C 1.095 175.810 174.700 0.025 0.000 1.441 224 T CA 2.528 64.624 62.100 -0.006 0.000 2.350 224 T CB -1.468 67.389 68.868 -0.017 0.000 2.789 224 T HN 0.565 nan 8.240 nan 0.000 0.511 225 G N 0.051 108.875 108.800 0.041 0.000 2.136 225 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 225 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 225 G C 0.688 175.715 174.900 0.210 0.000 0.989 225 G CA 1.443 46.611 45.100 0.114 0.000 0.682 225 G HN 1.793 nan 8.290 nan 0.000 0.522 226 T N -1.569 113.055 114.554 0.116 0.000 3.100 226 T HA 0.164 4.514 4.350 -0.000 0.000 0.253 226 T C 1.576 176.343 174.700 0.112 0.000 1.118 226 T CA 1.183 63.352 62.100 0.116 0.000 1.058 226 T CB -0.225 68.669 68.868 0.042 0.000 0.953 226 T HN 0.484 nan 8.240 nan 0.000 0.515 227 D N 0.297 120.725 120.400 0.048 0.000 2.407 227 D HA -0.124 4.516 4.640 -0.000 0.000 0.234 227 D C 0.827 177.060 176.300 -0.111 0.000 1.029 227 D CA 0.441 54.410 54.000 -0.052 0.000 0.937 227 D CB -0.833 39.902 40.800 -0.108 0.000 0.882 227 D HN 0.523 nan 8.370 nan 0.000 0.531 228 H N -0.344 118.717 119.070 -0.014 0.000 2.572 228 H HA 0.160 4.716 4.556 -0.000 0.000 0.278 228 H C 1.026 176.348 175.328 -0.011 0.000 1.050 228 H CA 0.252 56.292 56.048 -0.012 0.000 1.168 228 H CB 0.089 29.844 29.762 -0.010 0.000 1.316 228 H HN 0.140 nan 8.280 nan 0.000 0.610 229 M N -0.167 119.465 119.600 0.053 0.000 2.618 229 M HA -0.002 4.478 4.480 -0.000 0.000 0.240 229 M C 1.180 177.485 176.300 0.008 0.000 1.123 229 M CA 0.401 55.718 55.300 0.029 0.000 1.060 229 M CB 0.031 32.640 32.600 0.015 0.000 1.535 229 M HN 0.211 nan 8.290 nan 0.000 0.507 230 V N -2.093 117.818 119.914 -0.007 0.000 3.125 230 V HA 0.080 4.200 4.120 -0.000 0.000 0.249 230 V C 1.255 177.345 176.094 -0.006 0.000 1.113 230 V CA 0.422 62.711 62.300 -0.019 0.000 1.106 230 V CB 0.015 31.811 31.823 -0.045 0.000 0.768 230 V HN 0.231 nan 8.190 nan 0.000 0.468 231 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 58.215 58.200 0.025 0.000 1.107 231 S CB 0.000 63.229 63.200 0.049 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517