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 3k20_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXRTLAVISA GLSTPSSTRQ IADSISEAVT AAVSARGEAL SVSTIELSEL DATA SEQUENCE IPDLXTAXTT RVHTTKLEEI TSALSASDGL VVATPVFKAS YTGLFKXFFD DATA SEQUENCE ILDTDALTGX PTIIAATAGS ARHSLVLDYA LRPLLSYXRA VVVPTGVFAA DATA SEQUENCE TEDFGGPEGA EFNKRIARAA GELASLIVEE S 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.326 175.328 -0.003 0.000 0.993 0 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 0 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 3 T N -0.375 114.198 114.554 0.031 0.000 2.797 3 T HA 0.736 5.087 4.350 0.001 0.000 0.279 3 T C -0.783 173.928 174.700 0.018 0.000 0.991 3 T CA -0.815 61.298 62.100 0.022 0.000 0.979 3 T CB 1.438 70.323 68.868 0.028 0.000 0.943 3 T HN 0.319 nan 8.240 nan 0.000 0.444 4 L N 3.063 124.293 121.223 0.012 0.000 2.343 4 L HA 0.794 5.134 4.340 0.001 0.000 0.278 4 L C -0.215 176.660 176.870 0.009 0.000 0.996 4 L CA -0.629 54.218 54.840 0.012 0.000 0.831 4 L CB 1.092 43.155 42.059 0.008 0.000 1.232 4 L HN 1.025 nan 8.230 nan 0.000 0.413 5 A N 4.675 127.504 122.820 0.014 0.000 2.310 5 A HA 0.793 5.113 4.320 0.001 0.000 0.299 5 A C -0.975 176.613 177.584 0.008 0.000 1.147 5 A CA -0.448 51.593 52.037 0.007 0.000 0.818 5 A CB 1.023 20.032 19.000 0.014 0.000 1.096 5 A HN 0.579 nan 8.150 nan 0.000 0.495 6 V N 3.753 123.660 119.914 -0.012 0.000 2.525 6 V HA 0.332 4.452 4.120 0.001 0.000 0.299 6 V C -0.854 175.212 176.094 -0.046 0.000 1.034 6 V CA -0.460 61.834 62.300 -0.009 0.000 0.863 6 V CB 1.512 33.330 31.823 -0.009 0.000 0.999 6 V HN 0.700 nan 8.190 nan 0.000 0.423 7 I N 3.325 123.876 120.570 -0.032 0.000 2.328 7 I HA 0.460 4.631 4.170 0.001 0.000 0.287 7 I C 0.293 176.410 176.117 0.000 0.000 1.012 7 I CA 0.172 61.405 61.300 -0.111 0.000 1.195 7 I CB 1.396 39.268 38.000 -0.213 0.000 1.350 7 I HN 0.601 nan 8.210 nan 0.000 0.464 8 S N 4.254 119.929 115.700 -0.042 0.000 2.472 8 S HA 0.745 5.215 4.470 0.001 0.000 0.303 8 S C 0.414 175.012 174.600 -0.003 0.000 1.099 8 S CA -0.329 57.867 58.200 -0.007 0.000 1.077 8 S CB 1.550 64.736 63.200 -0.023 0.000 1.031 8 S HN 0.712 nan 8.310 nan 0.000 0.487 9 A N 3.359 126.189 122.820 0.016 0.000 2.606 9 A HA 0.573 4.893 4.320 0.001 0.000 0.290 9 A C 0.791 178.356 177.584 -0.032 0.000 1.174 9 A CA -0.126 51.928 52.037 0.028 0.000 0.958 9 A CB -0.355 18.736 19.000 0.151 0.000 1.194 9 A HN 0.859 nan 8.150 nan 0.000 0.526 10 G N -1.090 107.689 108.800 -0.035 0.000 2.569 10 G HA2 0.423 4.383 3.960 0.001 0.000 0.249 10 G HA3 0.423 4.383 3.960 0.001 0.000 0.249 10 G C 0.356 175.273 174.900 0.029 0.000 1.216 10 G CA -0.181 44.906 45.100 -0.023 0.000 0.845 10 G HN 0.140 nan 8.290 nan 0.000 0.568 11 L N 0.356 121.625 121.223 0.077 0.000 2.685 11 L HA 0.251 4.592 4.340 0.001 0.000 0.235 11 L C 1.733 178.652 176.870 0.082 0.000 1.070 11 L CA 0.581 55.482 54.840 0.102 0.000 0.888 11 L CB -0.058 42.107 42.059 0.177 0.000 1.203 11 L HN 0.418 nan 8.230 nan 0.000 0.499 12 S N -0.418 115.331 115.700 0.081 0.000 2.624 12 S HA 0.530 5.000 4.470 0.001 0.000 0.263 12 S C 0.284 174.909 174.600 0.042 0.000 1.287 12 S CA -0.190 58.046 58.200 0.061 0.000 0.990 12 S CB 0.975 64.213 63.200 0.064 0.000 0.950 12 S HN 0.378 nan 8.310 nan 0.000 0.561 13 T N 0.218 114.793 114.554 0.034 0.000 3.050 13 T HA 0.535 4.885 4.350 0.001 0.000 0.310 13 T C -2.458 172.256 174.700 0.024 0.000 0.978 13 T CA -1.397 60.718 62.100 0.025 0.000 1.013 13 T CB 0.627 69.508 68.868 0.021 0.000 1.000 13 T HN 0.506 nan 8.240 nan 0.000 0.447 14 P HA 0.362 nan 4.420 nan 0.000 0.270 14 P C -0.590 176.726 177.300 0.027 0.000 1.223 14 P CA -0.380 62.733 63.100 0.023 0.000 0.785 14 P CB 1.017 32.730 31.700 0.023 0.000 0.923 15 S N 0.146 115.860 115.700 0.023 0.000 2.438 15 S HA 0.255 4.725 4.470 0.001 0.000 0.316 15 S C 1.184 175.797 174.600 0.022 0.000 1.084 15 S CA -0.540 57.673 58.200 0.022 0.000 1.107 15 S CB 0.329 63.536 63.200 0.013 0.000 0.981 15 S HN 0.396 nan 8.310 nan 0.000 0.466 16 S N 3.802 119.518 115.700 0.027 0.000 2.383 16 S HA -0.110 4.360 4.470 0.001 0.000 0.229 16 S C 1.900 176.510 174.600 0.017 0.000 1.030 16 S CA 1.909 60.132 58.200 0.038 0.000 1.002 16 S CB -0.519 62.698 63.200 0.029 0.000 0.829 16 S HN 0.856 nan 8.310 nan 0.000 0.467 17 T N 1.835 116.380 114.554 -0.015 0.000 2.684 17 T HA -0.127 4.223 4.350 0.001 0.000 0.267 17 T C 1.954 176.644 174.700 -0.018 0.000 1.036 17 T CA 1.613 63.689 62.100 -0.040 0.000 1.148 17 T CB -0.255 68.572 68.868 -0.069 0.000 0.863 17 T HN 0.207 nan 8.240 nan 0.000 0.436 18 R N 1.161 121.656 120.500 -0.009 0.000 2.115 18 R HA 0.042 4.382 4.340 0.001 0.000 0.230 18 R C 2.329 178.629 176.300 0.000 0.000 1.111 18 R CA 1.408 57.505 56.100 -0.006 0.000 0.976 18 R CB -0.584 29.713 30.300 -0.005 0.000 0.870 18 R HN 0.456 nan 8.270 nan 0.000 0.445 19 Q N -0.268 119.539 119.800 0.011 0.000 2.002 19 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 19 Q C 2.116 178.123 176.000 0.012 0.000 0.988 19 Q CA 2.188 57.999 55.803 0.013 0.000 0.843 19 Q CB -0.254 28.505 28.738 0.034 0.000 0.908 19 Q HN 0.431 nan 8.270 nan 0.000 0.420 20 I N -0.167 120.424 120.570 0.036 0.000 2.439 20 I HA -0.193 3.978 4.170 0.001 0.000 0.251 20 I C 1.943 178.069 176.117 0.015 0.000 1.139 20 I CA 0.913 62.242 61.300 0.048 0.000 1.438 20 I CB -0.075 37.990 38.000 0.109 0.000 1.085 20 I HN 0.195 nan 8.210 nan 0.000 0.427 21 A N 0.263 123.087 122.820 0.006 0.000 1.940 21 A HA -0.247 4.073 4.320 0.001 0.000 0.219 21 A C 1.946 179.525 177.584 -0.007 0.000 1.176 21 A CA 2.176 54.212 52.037 -0.001 0.000 0.631 21 A CB -0.665 18.333 19.000 -0.004 0.000 0.814 21 A HN 0.463 nan 8.150 nan 0.000 0.446 22 D N -0.375 120.019 120.400 -0.010 0.000 2.123 22 D HA -0.049 4.592 4.640 0.001 0.000 0.200 22 D C 2.327 178.612 176.300 -0.026 0.000 0.976 22 D CA 1.419 55.409 54.000 -0.017 0.000 0.831 22 D CB -0.358 40.432 40.800 -0.017 0.000 0.974 22 D HN 0.360 nan 8.370 nan 0.000 0.469 23 S N 0.686 116.368 115.700 -0.030 0.000 2.365 23 S HA -0.148 4.322 4.470 0.001 0.000 0.225 23 S C 2.211 176.778 174.600 -0.055 0.000 1.039 23 S CA 0.761 58.931 58.200 -0.050 0.000 1.033 23 S CB -0.230 62.935 63.200 -0.057 0.000 0.887 23 S HN 0.273 nan 8.310 nan 0.000 0.447 24 I N 1.788 122.331 120.570 -0.046 0.000 2.202 24 I HA -0.183 3.988 4.170 0.001 0.000 0.242 24 I C 2.715 178.812 176.117 -0.033 0.000 1.091 24 I CA 1.435 62.707 61.300 -0.046 0.000 1.368 24 I CB -0.615 37.367 38.000 -0.029 0.000 1.058 24 I HN 0.370 nan 8.210 nan 0.000 0.410 25 S N 0.335 116.022 115.700 -0.022 0.000 2.382 25 S HA -0.203 4.267 4.470 0.001 0.000 0.228 25 S C 1.808 176.395 174.600 -0.021 0.000 1.027 25 S CA 1.180 59.370 58.200 -0.017 0.000 0.991 25 S CB -0.479 62.714 63.200 -0.012 0.000 0.823 25 S HN 0.436 nan 8.310 nan 0.000 0.469 26 E N 1.852 122.036 120.200 -0.027 0.000 2.051 26 E HA 0.006 4.356 4.350 0.001 0.000 0.192 26 E C 2.409 178.991 176.600 -0.031 0.000 0.991 26 E CA 1.162 57.545 56.400 -0.028 0.000 0.799 26 E CB -0.507 29.173 29.700 -0.032 0.000 0.748 26 E HN 0.677 nan 8.360 nan 0.000 0.449 27 A N 0.408 123.204 122.820 -0.040 0.000 1.933 27 A HA -0.164 4.156 4.320 0.001 0.000 0.218 27 A C 2.419 179.983 177.584 -0.033 0.000 1.175 27 A CA 1.314 53.325 52.037 -0.044 0.000 0.628 27 A CB -0.586 18.377 19.000 -0.062 0.000 0.814 27 A HN 0.156 nan 8.150 nan 0.000 0.444 28 V N -0.442 119.455 119.914 -0.028 0.000 2.427 28 V HA -0.189 3.931 4.120 0.001 0.000 0.248 28 V C 2.673 178.758 176.094 -0.015 0.000 1.051 28 V CA 2.329 64.617 62.300 -0.019 0.000 1.048 28 V CB -1.171 30.645 31.823 -0.012 0.000 0.666 28 V HN 0.595 nan 8.190 nan 0.000 0.456 29 T N 0.491 115.036 114.554 -0.016 0.000 2.777 29 T HA -0.113 4.237 4.350 0.001 0.000 0.266 29 T C 2.101 176.792 174.700 -0.014 0.000 1.040 29 T CA 1.527 63.619 62.100 -0.013 0.000 1.141 29 T CB -0.369 68.490 68.868 -0.014 0.000 0.868 29 T HN 0.561 nan 8.240 nan 0.000 0.444 30 A N 1.387 124.197 122.820 -0.018 0.000 1.933 30 A HA 0.139 4.459 4.320 0.001 0.000 0.218 30 A C 2.591 180.165 177.584 -0.016 0.000 1.175 30 A CA 1.833 53.859 52.037 -0.018 0.000 0.628 30 A CB -0.978 18.008 19.000 -0.023 0.000 0.814 30 A HN 0.508 nan 8.150 nan 0.000 0.444 31 A N -0.832 121.978 122.820 -0.017 0.000 1.929 31 A HA 0.103 4.423 4.320 0.001 0.000 0.216 31 A C 2.136 179.715 177.584 -0.010 0.000 1.176 31 A CA 1.519 53.548 52.037 -0.014 0.000 0.628 31 A CB -0.671 18.319 19.000 -0.016 0.000 0.816 31 A HN 0.365 nan 8.150 nan 0.000 0.444 32 V N -0.442 119.467 119.914 -0.008 0.000 2.667 32 V HA -0.147 3.974 4.120 0.001 0.000 0.252 32 V C 2.727 178.819 176.094 -0.004 0.000 1.065 32 V CA 2.026 64.323 62.300 -0.004 0.000 1.083 32 V CB -0.350 31.472 31.823 -0.002 0.000 0.692 32 V HN 0.646 nan 8.190 nan 0.000 0.468 33 S N 0.321 116.017 115.700 -0.007 0.000 2.355 33 S HA -0.139 4.332 4.470 0.001 0.000 0.222 33 S C 2.178 176.775 174.600 -0.006 0.000 1.031 33 S CA 1.476 59.672 58.200 -0.006 0.000 0.993 33 S CB -0.276 62.918 63.200 -0.009 0.000 0.859 33 S HN 0.598 nan 8.310 nan 0.000 0.453 34 A N 1.191 124.006 122.820 -0.007 0.000 2.019 34 A HA -0.006 4.315 4.320 0.001 0.000 0.219 34 A C 2.046 179.627 177.584 -0.005 0.000 1.164 34 A CA 1.210 53.243 52.037 -0.007 0.000 0.644 34 A CB -0.438 18.556 19.000 -0.009 0.000 0.805 34 A HN 0.606 nan 8.150 nan 0.000 0.449 35 R N -1.276 119.222 120.500 -0.004 0.000 2.335 35 R HA 0.271 4.611 4.340 0.001 0.000 0.223 35 R C 1.139 177.439 176.300 -0.001 0.000 0.940 35 R CA 0.527 56.625 56.100 -0.002 0.000 1.086 35 R CB -0.118 30.181 30.300 -0.002 0.000 1.073 35 R HN 0.642 nan 8.270 nan 0.000 0.504 36 G N 0.612 109.411 108.800 -0.001 0.000 2.159 36 G HA2 -0.287 3.674 3.960 0.001 0.000 0.256 36 G HA3 -0.287 3.674 3.960 0.001 0.000 0.256 36 G C -0.118 174.783 174.900 0.001 0.000 0.977 36 G CA 0.063 45.163 45.100 -0.000 0.000 0.652 36 G HN 0.422 nan 8.290 nan 0.000 0.531 37 E N -0.679 119.522 120.200 0.002 0.000 2.393 37 E HA 0.745 5.095 4.350 0.001 0.000 0.265 37 E C 0.039 176.640 176.600 0.000 0.000 0.941 37 E CA -0.516 55.886 56.400 0.004 0.000 0.801 37 E CB 1.826 31.531 29.700 0.009 0.000 1.313 37 E HN 0.661 nan 8.360 nan 0.000 0.435 38 A N 1.485 124.305 122.820 0.000 0.000 2.305 38 A HA 0.531 4.851 4.320 0.001 0.000 0.322 38 A C -1.043 176.539 177.584 -0.002 0.000 1.187 38 A CA -0.549 51.485 52.037 -0.004 0.000 0.825 38 A CB 0.642 19.637 19.000 -0.009 0.000 1.164 38 A HN 0.413 nan 8.150 nan 0.000 0.498 39 L N 2.484 123.704 121.223 -0.005 0.000 2.325 39 L HA 0.494 4.835 4.340 0.001 0.000 0.281 39 L C -0.098 176.769 176.870 -0.006 0.000 1.004 39 L CA -0.174 54.664 54.840 -0.003 0.000 0.823 39 L CB 1.693 43.751 42.059 -0.003 0.000 1.236 39 L HN 0.718 nan 8.230 nan 0.000 0.415 40 S N 4.376 120.073 115.700 -0.005 0.000 2.410 40 S HA 0.333 4.804 4.470 0.001 0.000 0.304 40 S C -0.682 173.915 174.600 -0.006 0.000 1.095 40 S CA -0.405 57.790 58.200 -0.009 0.000 1.089 40 S CB 0.999 64.192 63.200 -0.013 0.000 0.968 40 S HN 0.481 nan 8.310 nan 0.000 0.480 41 V N 5.676 125.585 119.914 -0.008 0.000 2.350 41 V HA 0.651 4.771 4.120 0.001 0.000 0.276 41 V C -0.115 175.972 176.094 -0.011 0.000 1.028 41 V CA -0.319 61.976 62.300 -0.008 0.000 0.860 41 V CB 1.319 33.136 31.823 -0.009 0.000 0.990 41 V HN 0.855 nan 8.190 nan 0.000 0.453 42 S N 5.292 120.986 115.700 -0.010 0.000 2.461 42 S HA 0.553 5.024 4.470 0.001 0.000 0.322 42 S C -0.024 174.562 174.600 -0.023 0.000 1.063 42 S CA -0.390 57.801 58.200 -0.015 0.000 1.120 42 S CB 0.465 63.658 63.200 -0.012 0.000 0.968 42 S HN 0.935 nan 8.310 nan 0.000 0.467 43 T N 5.782 120.320 114.554 -0.027 0.000 2.837 43 T HA 0.562 4.912 4.350 0.001 0.000 0.285 43 T C -0.554 174.115 174.700 -0.052 0.000 0.984 43 T CA -0.328 61.750 62.100 -0.037 0.000 1.049 43 T CB 0.686 69.536 68.868 -0.029 0.000 0.947 43 T HN 0.519 nan 8.240 nan 0.000 0.472 44 I N 2.827 123.347 120.570 -0.084 0.000 2.418 44 I HA 0.249 4.419 4.170 0.001 0.000 0.287 44 I C 0.172 176.216 176.117 -0.122 0.000 1.008 44 I CA -0.520 60.713 61.300 -0.112 0.000 1.104 44 I CB 1.714 39.606 38.000 -0.179 0.000 1.264 44 I HN 0.455 nan 8.210 nan 0.000 0.438 45 E N 6.528 126.677 120.200 -0.084 0.000 2.130 45 E HA 0.259 4.609 4.350 0.001 0.000 0.284 45 E C 0.879 177.433 176.600 -0.076 0.000 1.018 45 E CA -0.253 56.108 56.400 -0.065 0.000 0.817 45 E CB 1.493 31.174 29.700 -0.032 0.000 1.078 45 E HN 0.588 nan 8.360 nan 0.000 0.396 46 L N 1.792 122.959 121.223 -0.095 0.000 2.127 46 L HA -0.223 4.117 4.340 0.001 0.000 0.211 46 L C 2.288 179.154 176.870 -0.007 0.000 1.089 46 L CA 1.365 56.156 54.840 -0.081 0.000 0.757 46 L CB -0.473 41.543 42.059 -0.072 0.000 0.899 46 L HN 0.423 nan 8.230 nan 0.000 0.434 47 S N -0.756 114.949 115.700 0.008 0.000 2.500 47 S HA -0.163 4.307 4.470 0.001 0.000 0.239 47 S C 1.339 175.953 174.600 0.023 0.000 0.989 47 S CA 0.897 59.115 58.200 0.030 0.000 0.951 47 S CB -0.306 62.916 63.200 0.036 0.000 0.759 47 S HN 0.566 nan 8.310 nan 0.000 0.523 48 E N 0.187 120.392 120.200 0.008 0.000 2.476 48 E HA 0.308 4.659 4.350 0.001 0.000 0.196 48 E C 0.721 177.329 176.600 0.013 0.000 1.029 48 E CA -0.026 56.379 56.400 0.009 0.000 0.896 48 E CB 0.169 29.869 29.700 -0.001 0.000 1.012 48 E HN 0.499 nan 8.360 nan 0.000 0.475 49 L N 0.595 121.830 121.223 0.020 0.000 2.906 49 L HA 0.254 4.595 4.340 0.001 0.000 0.255 49 L C 1.666 178.568 176.870 0.053 0.000 1.166 49 L CA -0.067 54.795 54.840 0.038 0.000 0.977 49 L CB 0.291 42.380 42.059 0.050 0.000 1.313 49 L HN 0.154 nan 8.230 nan 0.000 0.549 50 I N 1.830 122.429 120.570 0.048 0.000 2.091 50 I HA -0.237 3.934 4.170 0.001 0.000 0.239 50 I C -0.028 176.118 176.117 0.049 0.000 1.061 50 I CA 1.821 63.154 61.300 0.054 0.000 1.317 50 I CB -1.214 36.817 38.000 0.051 0.000 1.031 50 I HN 0.251 nan 8.210 nan 0.000 0.401 51 P HA -0.179 nan 4.420 nan 0.000 0.216 51 P C 0.709 178.033 177.300 0.040 0.000 1.150 51 P CA 1.858 64.980 63.100 0.036 0.000 0.843 51 P CB -0.231 31.487 31.700 0.029 0.000 0.787 52 D N -0.785 119.642 120.400 0.045 0.000 2.144 52 D HA -0.048 4.592 4.640 0.001 0.000 0.200 52 D C 1.061 177.399 176.300 0.064 0.000 0.978 52 D CA 0.606 54.638 54.000 0.053 0.000 0.833 52 D CB -0.455 40.378 40.800 0.054 0.000 0.961 52 D HN 0.065 nan 8.370 nan 0.000 0.470 59 T N 2.240 116.769 114.554 -0.041 0.000 3.705 59 T HA 0.326 4.676 4.350 0.001 0.000 0.342 59 T C 0.894 175.524 174.700 -0.117 0.000 1.043 59 T CA -0.742 61.321 62.100 -0.063 0.000 1.071 59 T CB 1.900 70.737 68.868 -0.052 0.000 1.124 59 T HN 0.427 nan 8.240 nan 0.000 0.467 60 R N 1.741 122.167 120.500 -0.124 0.000 2.200 60 R HA 0.008 4.349 4.340 0.001 0.000 0.234 60 R C 0.381 176.478 176.300 -0.338 0.000 1.127 60 R CA 0.890 56.877 56.100 -0.189 0.000 0.989 60 R CB -0.343 29.884 30.300 -0.121 0.000 0.869 60 R HN 0.371 nan 8.270 nan 0.000 0.459 61 V N 3.098 122.862 119.914 -0.250 0.000 2.498 61 V HA 0.104 4.224 4.120 0.001 0.000 0.279 61 V C 0.114 176.050 176.094 -0.262 0.000 1.048 61 V CA -0.569 61.581 62.300 -0.249 0.000 0.967 61 V CB 1.100 32.860 31.823 -0.106 0.000 0.988 61 V HN 0.297 nan 8.190 nan 0.000 0.473 62 H N 2.257 121.312 119.070 -0.026 0.000 2.511 62 H HA 0.311 4.867 4.556 0.001 0.000 0.346 62 H C 0.652 175.970 175.328 -0.018 0.000 1.128 62 H CA -0.233 55.798 56.048 -0.028 0.000 1.342 62 H CB 1.456 31.193 29.762 -0.042 0.000 1.470 62 H HN 0.795 nan 8.280 nan 0.000 0.546 63 T N -0.807 113.816 114.554 0.115 0.000 2.701 63 T HA -0.017 4.333 4.350 0.001 0.000 0.303 63 T C 1.376 176.110 174.700 0.057 0.000 1.030 63 T CA -0.183 61.954 62.100 0.062 0.000 1.010 63 T CB 0.406 69.302 68.868 0.047 0.000 1.007 63 T HN 0.524 nan 8.240 nan 0.000 0.532 64 T N -0.043 114.532 114.554 0.035 0.000 2.777 64 T HA -0.037 4.313 4.350 0.001 0.000 0.266 64 T C 1.906 176.618 174.700 0.020 0.000 1.040 64 T CA 1.284 63.399 62.100 0.025 0.000 1.141 64 T CB -0.318 68.561 68.868 0.017 0.000 0.868 64 T HN 0.721 nan 8.240 nan 0.000 0.444 65 K N 0.462 120.874 120.400 0.020 0.000 2.063 65 K HA -0.094 4.227 4.320 0.001 0.000 0.208 65 K C 2.200 178.809 176.600 0.015 0.000 1.048 65 K CA 1.081 57.377 56.287 0.016 0.000 0.928 65 K CB -0.247 32.264 32.500 0.019 0.000 0.713 65 K HN 0.171 nan 8.250 nan 0.000 0.442 66 L N 1.489 122.723 121.223 0.018 0.000 2.072 66 L HA -0.091 4.250 4.340 0.001 0.000 0.205 66 L C 2.143 178.982 176.870 -0.052 0.000 1.079 66 L CA 1.855 56.692 54.840 -0.006 0.000 0.752 66 L CB -0.543 41.516 42.059 -0.001 0.000 0.906 66 L HN 0.200 nan 8.230 nan 0.000 0.436 67 E N 0.220 120.405 120.200 -0.024 0.000 2.118 67 E HA -0.240 4.111 4.350 0.001 0.000 0.195 67 E C 1.944 178.524 176.600 -0.033 0.000 0.992 67 E CA 1.841 58.219 56.400 -0.035 0.000 0.804 67 E CB -0.160 29.549 29.700 0.016 0.000 0.741 67 E HN 0.669 nan 8.360 nan 0.000 0.458 68 E N -0.238 119.954 120.200 -0.013 0.000 2.107 68 E HA -0.068 4.282 4.350 0.001 0.000 0.191 68 E C 2.273 178.868 176.600 -0.008 0.000 0.982 68 E CA 0.946 57.342 56.400 -0.008 0.000 0.809 68 E CB -0.096 29.603 29.700 -0.000 0.000 0.756 68 E HN 0.363 nan 8.360 nan 0.000 0.459 69 I N 1.578 122.146 120.570 -0.003 0.000 2.252 69 I HA -0.238 3.933 4.170 0.001 0.000 0.245 69 I C 2.867 178.995 176.117 0.019 0.000 1.102 69 I CA 1.609 62.918 61.300 0.015 0.000 1.385 69 I CB -0.455 37.571 38.000 0.044 0.000 1.064 69 I HN 0.232 nan 8.210 nan 0.000 0.414 70 T N -2.691 111.846 114.554 -0.028 0.000 2.857 70 T HA -0.083 4.267 4.350 0.001 0.000 0.266 70 T C 1.988 176.657 174.700 -0.051 0.000 1.048 70 T CA 1.412 63.469 62.100 -0.072 0.000 1.139 70 T CB -0.344 68.393 68.868 -0.217 0.000 0.874 70 T HN 0.145 nan 8.240 nan 0.000 0.455 71 S N 1.767 117.441 115.700 -0.043 0.000 2.368 71 S HA 0.127 4.597 4.470 0.001 0.000 0.225 71 S C 2.626 177.220 174.600 -0.010 0.000 1.030 71 S CA 0.980 59.164 58.200 -0.026 0.000 0.999 71 S CB -0.836 62.352 63.200 -0.020 0.000 0.844 71 S HN 0.775 nan 8.310 nan 0.000 0.459 72 A N 1.529 124.347 122.820 -0.003 0.000 1.902 72 A HA -0.065 4.256 4.320 0.001 0.000 0.217 72 A C 2.108 179.698 177.584 0.010 0.000 1.181 72 A CA 1.467 53.507 52.037 0.005 0.000 0.623 72 A CB -0.820 18.183 19.000 0.005 0.000 0.818 72 A HN 0.416 nan 8.150 nan 0.000 0.443 73 L N 0.259 121.491 121.223 0.014 0.000 1.971 73 L HA -0.178 4.163 4.340 0.001 0.000 0.215 73 L C 2.466 179.348 176.870 0.020 0.000 1.072 73 L CA 2.854 57.709 54.840 0.026 0.000 0.758 73 L CB -0.976 41.112 42.059 0.049 0.000 0.889 73 L HN 0.288 nan 8.230 nan 0.000 0.433 74 S N -0.327 115.376 115.700 0.005 0.000 2.419 74 S HA -0.157 4.313 4.470 0.001 0.000 0.235 74 S C 1.925 176.529 174.600 0.006 0.000 1.019 74 S CA 1.097 59.298 58.200 0.002 0.000 0.982 74 S CB -0.617 62.575 63.200 -0.013 0.000 0.789 74 S HN 0.696 nan 8.310 nan 0.000 0.490 75 A N 0.996 123.821 122.820 0.008 0.000 2.123 75 A HA 0.246 4.566 4.320 0.001 0.000 0.214 75 A C 1.283 178.879 177.584 0.019 0.000 1.152 75 A CA 0.046 52.090 52.037 0.012 0.000 0.728 75 A CB -0.181 18.828 19.000 0.015 0.000 0.814 75 A HN 0.374 nan 8.150 nan 0.000 0.464 76 S N 0.706 116.418 115.700 0.021 0.000 2.580 76 S HA 0.080 4.550 4.470 0.001 0.000 0.266 76 S C 0.408 175.023 174.600 0.024 0.000 1.354 76 S CA -0.028 58.187 58.200 0.025 0.000 1.008 76 S CB 0.479 63.694 63.200 0.025 0.000 0.898 76 S HN 0.469 nan 8.310 nan 0.000 0.555 77 D N 0.323 120.739 120.400 0.026 0.000 2.277 77 D HA 0.191 4.831 4.640 0.001 0.000 0.209 77 D C 0.883 177.196 176.300 0.022 0.000 0.970 77 D CA 0.616 54.629 54.000 0.022 0.000 0.874 77 D CB 0.150 40.964 40.800 0.024 0.000 0.982 77 D HN 0.594 nan 8.370 nan 0.000 0.504 78 G N 0.153 108.968 108.800 0.025 0.000 2.672 78 G HA2 0.546 4.506 3.960 0.001 0.000 0.292 78 G HA3 0.546 4.506 3.960 0.001 0.000 0.292 78 G C -1.982 172.939 174.900 0.035 0.000 1.375 78 G CA -0.439 44.678 45.100 0.027 0.000 0.890 78 G HN 0.051 nan 8.290 nan 0.000 0.476 79 L N 0.298 121.548 121.223 0.045 0.000 2.445 79 L HA 0.833 5.173 4.340 0.001 0.000 0.262 79 L C -1.291 175.620 176.870 0.069 0.000 0.974 79 L CA -0.760 54.118 54.840 0.062 0.000 0.822 79 L CB 2.397 44.510 42.059 0.090 0.000 1.339 79 L HN 0.444 nan 8.230 nan 0.000 0.409 80 V N 4.603 124.560 119.914 0.072 0.000 2.531 80 V HA 0.738 4.858 4.120 0.001 0.000 0.301 80 V C -0.737 175.427 176.094 0.116 0.000 1.034 80 V CA -0.529 61.816 62.300 0.075 0.000 0.865 80 V CB 2.007 33.855 31.823 0.042 0.000 0.995 80 V HN 0.691 nan 8.190 nan 0.000 0.424 81 V N 1.741 121.753 119.914 0.163 0.000 2.588 81 V HA 1.053 5.173 4.120 0.001 0.000 0.304 81 V C -0.188 176.006 176.094 0.166 0.000 1.042 81 V CA -0.683 61.782 62.300 0.276 0.000 0.877 81 V CB 1.505 33.630 31.823 0.503 0.000 0.996 81 V HN 1.170 nan 8.190 nan 0.000 0.425 82 A N 2.977 125.862 122.820 0.108 0.000 2.414 82 A HA 0.963 5.283 4.320 0.001 0.000 0.306 82 A C -0.326 177.113 177.584 -0.243 0.000 1.054 82 A CA -0.254 51.744 52.037 -0.066 0.000 0.724 82 A CB 2.159 21.139 19.000 -0.033 0.000 1.267 82 A HN 1.541 nan 8.150 nan 0.000 0.418 83 T N 1.613 115.940 114.554 -0.378 0.000 2.894 83 T HA 0.740 5.090 4.350 0.001 0.000 0.309 83 T C -3.190 171.305 174.700 -0.341 0.000 1.208 83 T CA -1.360 60.453 62.100 -0.479 0.000 1.016 83 T CB 1.875 70.173 68.868 -0.949 0.000 1.192 83 T HN 0.336 nan 8.240 nan 0.000 0.491 84 P HA 0.451 nan 4.420 nan 0.000 0.278 84 P C -1.165 175.945 177.300 -0.315 0.000 1.258 84 P CA -0.558 62.342 63.100 -0.335 0.000 0.811 84 P CB 0.655 32.061 31.700 -0.490 0.000 1.063 85 V N 2.821 122.688 119.914 -0.078 0.000 2.318 85 V HA 0.314 4.434 4.120 0.001 0.000 0.271 85 V C -0.487 175.789 176.094 0.304 0.000 1.030 85 V CA -0.129 62.217 62.300 0.076 0.000 0.844 85 V CB -0.533 31.422 31.823 0.220 0.000 1.015 85 V HN 0.336 nan 8.190 nan 0.000 0.460 86 F N 4.349 124.329 119.950 0.050 0.000 2.458 86 F HA 0.585 5.112 4.527 0.000 0.000 0.336 86 F C 0.895 176.699 175.800 0.007 0.000 1.114 86 F CA -1.966 56.059 58.000 0.042 0.000 0.987 86 F CB 1.728 40.763 39.000 0.059 0.000 1.130 86 F HN 0.415 nan 8.300 nan 0.000 0.458 87 K N 1.966 122.468 120.400 0.170 0.000 3.156 87 K HA -0.218 4.102 4.320 0.001 0.000 0.266 87 K C 0.531 177.101 176.600 -0.051 0.000 0.966 87 K CA 0.773 57.091 56.287 0.051 0.000 0.719 87 K CB -1.838 30.694 32.500 0.052 0.000 1.333 87 K HN 1.136 nan 8.250 nan 0.000 0.468 88 A N -1.531 121.196 122.820 -0.155 0.000 2.832 88 A HA -0.236 4.084 4.320 0.001 0.000 0.280 88 A C 0.524 177.932 177.584 -0.294 0.000 1.464 88 A CA 1.764 53.500 52.037 -0.502 0.000 0.804 88 A CB -1.426 17.241 19.000 -0.554 0.000 1.020 88 A HN 1.138 nan 8.150 nan 0.000 0.563 89 S N -2.720 112.900 115.700 -0.133 0.000 2.671 89 S HA 0.607 5.077 4.470 0.001 0.000 0.270 89 S C -0.268 174.306 174.600 -0.044 0.000 1.166 89 S CA -0.072 58.036 58.200 -0.153 0.000 0.868 89 S CB 0.193 63.227 63.200 -0.276 0.000 1.190 89 S HN 1.668 nan 8.310 nan 0.000 0.494 90 Y N 0.789 121.091 120.300 0.004 0.000 2.330 90 Y HA 0.605 5.155 4.550 0.001 0.000 0.341 90 Y C 0.784 176.692 175.900 0.013 0.000 1.278 90 Y CA -0.543 57.525 58.100 -0.054 0.000 1.453 90 Y CB -1.090 37.358 38.460 -0.020 0.000 1.342 90 Y HN 0.402 nan 8.280 nan 0.000 0.590 91 T N 1.712 116.383 114.554 0.194 0.000 2.919 91 T HA 0.246 4.597 4.350 0.001 0.000 0.302 91 T C 1.420 176.325 174.700 0.341 0.000 1.031 91 T CA 0.419 62.610 62.100 0.152 0.000 1.127 91 T CB 0.933 69.717 68.868 -0.141 0.000 0.952 91 T HN 0.979 nan 8.240 nan 0.000 0.540 92 G N 2.007 110.997 108.800 0.317 0.000 2.440 92 G HA2 -0.176 3.785 3.960 0.001 0.000 0.218 92 G HA3 -0.176 3.785 3.960 0.001 0.000 0.218 92 G C 1.490 176.528 174.900 0.231 0.000 1.154 92 G CA 0.610 45.873 45.100 0.272 0.000 0.767 92 G HN 0.603 nan 8.290 nan 0.000 0.552 93 L N -0.409 120.948 121.223 0.222 0.000 2.083 93 L HA 0.097 4.437 4.340 0.001 0.000 0.209 93 L C 2.408 179.406 176.870 0.214 0.000 1.083 93 L CA 1.587 56.539 54.840 0.188 0.000 0.752 93 L CB -0.645 41.513 42.059 0.165 0.000 0.899 93 L HN 0.216 nan 8.230 nan 0.000 0.433 94 F N 0.830 120.828 119.950 0.081 0.000 2.046 94 F HA -0.123 4.404 4.527 0.001 0.000 0.297 94 F C 1.815 177.731 175.800 0.192 0.000 1.123 94 F CA 1.391 59.450 58.000 0.098 0.000 1.199 94 F CB -0.455 38.555 39.000 0.016 0.000 0.972 94 F HN 0.041 nan 8.300 nan 0.000 0.474 98 F N 2.158 121.962 119.950 -0.243 0.000 2.234 98 F HA -0.045 4.482 4.527 0.001 0.000 0.299 98 F C 2.074 177.746 175.800 -0.213 0.000 1.087 98 F CA 1.771 59.608 58.000 -0.272 0.000 1.340 98 F CB -0.492 38.362 39.000 -0.243 0.000 1.031 98 F HN -0.024 nan 8.300 nan 0.000 0.500 99 D N 0.239 120.635 120.400 -0.006 0.000 2.144 99 D HA -0.162 4.478 4.640 0.001 0.000 0.199 99 D C 2.203 178.470 176.300 -0.055 0.000 0.984 99 D CA 1.171 55.172 54.000 0.001 0.000 0.834 99 D CB -0.394 40.417 40.800 0.019 0.000 0.955 99 D HN 0.188 nan 8.370 nan 0.000 0.465 100 I N 0.760 121.237 120.570 -0.155 0.000 2.916 100 I HA -0.102 4.069 4.170 0.001 0.000 0.267 100 I C 0.855 176.818 176.117 -0.256 0.000 1.263 100 I CA 0.428 61.628 61.300 -0.167 0.000 1.471 100 I CB -0.176 37.671 38.000 -0.256 0.000 1.089 100 I HN -0.089 nan 8.210 nan 0.000 0.468 101 L N 0.442 121.480 121.223 -0.308 0.000 2.418 101 L HA 0.144 4.485 4.340 0.001 0.000 0.265 101 L C 0.226 177.031 176.870 -0.109 0.000 1.143 101 L CA -0.693 53.985 54.840 -0.270 0.000 0.809 101 L CB 0.111 42.006 42.059 -0.273 0.000 1.124 101 L HN -0.006 nan 8.230 nan 0.000 0.456 102 D N 0.612 120.957 120.400 -0.091 0.000 2.382 102 D HA 0.010 4.650 4.640 0.001 0.000 0.240 102 D C 1.188 177.475 176.300 -0.023 0.000 1.146 102 D CA -0.010 53.969 54.000 -0.035 0.000 0.897 102 D CB 1.160 41.940 40.800 -0.032 0.000 1.197 102 D HN 0.557 nan 8.370 nan 0.000 0.432 103 T N 0.552 115.102 114.554 -0.007 0.000 2.685 103 T HA -0.200 4.151 4.350 0.001 0.000 0.268 103 T C 1.076 175.747 174.700 -0.049 0.000 1.034 103 T CA 1.657 63.745 62.100 -0.019 0.000 1.149 103 T CB -0.122 68.735 68.868 -0.018 0.000 0.860 103 T HN 0.554 nan 8.240 nan 0.000 0.449 104 D N 0.631 121.007 120.400 -0.040 0.000 2.336 104 D HA 0.305 4.946 4.640 0.001 0.000 0.228 104 D C 1.729 178.011 176.300 -0.030 0.000 1.120 104 D CA 0.350 54.324 54.000 -0.042 0.000 0.839 104 D CB -0.189 40.590 40.800 -0.035 0.000 0.932 104 D HN 0.357 nan 8.370 nan 0.000 0.509 105 A N 0.623 123.426 122.820 -0.028 0.000 1.978 105 A HA -0.056 4.265 4.320 0.001 0.000 0.220 105 A C 2.045 179.628 177.584 -0.002 0.000 1.170 105 A CA 0.856 52.877 52.037 -0.026 0.000 0.636 105 A CB -0.351 18.619 19.000 -0.051 0.000 0.810 105 A HN 0.378 nan 8.150 nan 0.000 0.448 106 L N -0.399 120.831 121.223 0.012 0.000 3.069 106 L HA 0.114 4.455 4.340 0.001 0.000 0.271 106 L C -0.141 176.736 176.870 0.012 0.000 1.201 106 L CA -0.432 54.427 54.840 0.032 0.000 1.015 106 L CB 0.313 42.422 42.059 0.083 0.000 1.371 106 L HN 0.033 nan 8.230 nan 0.000 0.574 107 T N 1.757 116.304 114.554 -0.010 0.000 2.800 107 T HA 0.312 4.662 4.350 0.001 0.000 0.283 107 T C 0.856 175.551 174.700 -0.008 0.000 0.999 107 T CA 1.092 63.180 62.100 -0.020 0.000 1.176 107 T CB 0.333 69.183 68.868 -0.030 0.000 0.973 107 T HN 0.624 nan 8.240 nan 0.000 0.519 111 T N 1.701 116.279 114.554 0.039 0.000 2.923 111 T HA 0.637 4.988 4.350 0.001 0.000 0.311 111 T C -0.657 174.072 174.700 0.047 0.000 1.183 111 T CA -0.505 61.627 62.100 0.053 0.000 1.020 111 T CB 1.266 70.177 68.868 0.070 0.000 1.165 111 T HN 0.255 nan 8.240 nan 0.000 0.482 112 I N 3.479 124.081 120.570 0.053 0.000 2.378 112 I HA 0.486 4.657 4.170 0.001 0.000 0.291 112 I C -0.077 176.080 176.117 0.066 0.000 0.992 112 I CA -1.093 60.234 61.300 0.046 0.000 1.154 112 I CB 1.393 39.411 38.000 0.030 0.000 1.315 112 I HN 0.577 nan 8.210 nan 0.000 0.448 113 I N 3.718 124.328 120.570 0.067 0.000 2.385 113 I HA 0.890 5.060 4.170 0.001 0.000 0.294 113 I C -0.206 175.956 176.117 0.076 0.000 0.988 113 I CA -0.262 61.089 61.300 0.083 0.000 1.265 113 I CB 1.648 39.698 38.000 0.083 0.000 1.388 113 I HN 0.566 nan 8.210 nan 0.000 0.480 114 A N 4.553 127.408 122.820 0.058 0.000 2.515 114 A HA 1.010 5.331 4.320 0.001 0.000 0.296 114 A C -0.904 176.663 177.584 -0.027 0.000 1.094 114 A CA -0.407 51.655 52.037 0.041 0.000 0.718 114 A CB 1.861 20.879 19.000 0.029 0.000 1.307 114 A HN 1.326 nan 8.150 nan 0.000 0.408 115 A N -0.081 122.699 122.820 -0.068 0.000 2.604 115 A HA 0.880 5.201 4.320 0.001 0.000 0.295 115 A C -0.558 176.687 177.584 -0.565 0.000 1.067 115 A CA 0.157 52.068 52.037 -0.209 0.000 0.683 115 A CB 1.383 20.390 19.000 0.012 0.000 1.281 115 A HN 1.890 nan 8.150 nan 0.000 0.407 116 T N -0.519 113.732 114.554 -0.504 0.000 2.906 116 T HA 0.913 5.263 4.350 0.001 0.000 0.295 116 T C -0.596 173.874 174.700 -0.383 0.000 1.061 116 T CA 0.433 62.203 62.100 -0.549 0.000 1.000 116 T CB 1.441 70.162 68.868 -0.245 0.000 1.103 116 T HN 2.507 nan 8.240 nan 0.000 0.486 117 A N 1.705 124.329 122.820 -0.326 0.000 2.515 117 A HA 0.729 5.049 4.320 0.001 0.000 0.292 117 A C 0.919 178.444 177.584 -0.098 0.000 1.065 117 A CA -0.068 51.925 52.037 -0.072 0.000 0.641 117 A CB 0.146 19.243 19.000 0.161 0.000 1.306 117 A HN 1.148 nan 8.150 nan 0.000 0.441 118 G N 0.458 109.231 108.800 -0.045 0.000 2.524 118 G HA2 0.201 4.161 3.960 0.001 0.000 0.215 118 G HA3 0.201 4.161 3.960 0.001 0.000 0.215 118 G C 1.177 176.014 174.900 -0.106 0.000 1.239 118 G CA 1.936 46.981 45.100 -0.091 0.000 0.798 118 G HN 1.959 nan 8.290 nan 0.000 0.557 119 S N -0.797 114.872 115.700 -0.052 0.000 2.694 119 S HA 0.637 5.108 4.470 0.001 0.000 0.278 119 S C 0.877 175.509 174.600 0.053 0.000 1.152 119 S CA 0.270 58.439 58.200 -0.051 0.000 1.010 119 S CB 1.772 64.921 63.200 -0.085 0.000 1.104 119 S HN 0.862 nan 8.310 nan 0.000 0.547 120 A N -0.115 122.707 122.820 0.004 0.000 2.430 120 A HA 0.253 4.574 4.320 0.001 0.000 0.243 120 A C 1.888 179.369 177.584 -0.171 0.000 1.254 120 A CA 0.014 52.052 52.037 0.002 0.000 0.914 120 A CB -0.592 18.404 19.000 -0.007 0.000 0.998 120 A HN 0.903 nan 8.150 nan 0.000 0.515 121 R N -0.877 119.515 120.500 -0.179 0.000 2.241 121 R HA -0.080 4.261 4.340 0.001 0.000 0.224 121 R C 0.461 176.650 176.300 -0.186 0.000 1.101 121 R CA 1.844 57.813 56.100 -0.218 0.000 0.995 121 R CB -0.631 29.503 30.300 -0.276 0.000 0.870 121 R HN 0.664 nan 8.270 nan 0.000 0.463 122 H N 0.306 119.267 119.070 -0.181 0.000 2.486 122 H HA 0.168 4.725 4.556 0.001 0.000 0.284 122 H C 1.131 176.119 175.328 -0.567 0.000 1.103 122 H CA -0.003 55.925 56.048 -0.199 0.000 1.089 122 H CB 0.919 30.678 29.762 -0.006 0.000 1.603 122 H HN 0.403 nan 8.280 nan 0.000 0.557 123 S N 0.281 115.449 115.700 -0.886 0.000 2.447 123 S HA -0.101 4.370 4.470 0.001 0.000 0.233 123 S C 1.741 176.022 174.600 -0.531 0.000 1.006 123 S CA 0.500 57.796 58.200 -1.506 0.000 0.957 123 S CB -0.176 62.366 63.200 -1.097 0.000 0.773 123 S HN 0.431 nan 8.310 nan 0.000 0.507 124 L N 1.291 122.378 121.223 -0.227 0.000 2.633 124 L HA 0.067 4.407 4.340 0.001 0.000 0.235 124 L C 2.417 179.320 176.870 0.055 0.000 1.163 124 L CA 0.337 55.167 54.840 -0.016 0.000 0.859 124 L CB -0.382 41.785 42.059 0.179 0.000 0.973 124 L HN 0.315 nan 8.230 nan 0.000 0.451 125 V N 0.069 119.981 119.914 -0.005 0.000 2.594 125 V HA -0.257 3.863 4.120 0.001 0.000 0.253 125 V C 2.201 178.335 176.094 0.067 0.000 1.069 125 V CA 1.467 63.793 62.300 0.044 0.000 1.082 125 V CB -0.004 31.855 31.823 0.060 0.000 0.680 125 V HN 0.385 nan 8.190 nan 0.000 0.469 126 L N -0.378 120.880 121.223 0.059 0.000 2.046 126 L HA -0.133 4.207 4.340 0.001 0.000 0.208 126 L C 2.236 179.102 176.870 -0.006 0.000 1.077 126 L CA 2.032 56.914 54.840 0.069 0.000 0.747 126 L CB -0.556 41.559 42.059 0.092 0.000 0.896 126 L HN 0.338 nan 8.230 nan 0.000 0.432 127 D N -1.744 118.582 120.400 -0.123 0.000 2.327 127 D HA -0.064 4.576 4.640 0.001 0.000 0.205 127 D C 1.446 177.543 176.300 -0.338 0.000 0.989 127 D CA 0.869 54.703 54.000 -0.276 0.000 0.873 127 D CB 0.300 40.821 40.800 -0.465 0.000 0.955 127 D HN 0.287 nan 8.370 nan 0.000 0.515 128 Y N -0.234 120.061 120.300 -0.008 0.000 2.458 128 Y HA 0.436 4.987 4.550 0.000 0.000 0.256 128 Y C 1.472 177.349 175.900 -0.038 0.000 1.159 128 Y CA -0.209 57.876 58.100 -0.025 0.000 1.261 128 Y CB 0.597 39.029 38.460 -0.047 0.000 1.119 128 Y HN -0.065 nan 8.280 nan 0.000 0.524 129 A N -1.286 121.591 122.820 0.096 0.000 1.803 129 A HA 0.209 4.530 4.320 0.001 0.000 0.202 129 A C 1.367 179.111 177.584 0.267 0.000 1.802 129 A CA 0.135 52.206 52.037 0.056 0.000 1.096 129 A CB -0.567 18.332 19.000 -0.168 0.000 1.046 129 A HN 0.155 nan 8.150 nan 0.000 0.568 130 L N 0.463 121.844 121.223 0.263 0.000 2.109 130 L HA 0.107 4.448 4.340 0.001 0.000 0.207 130 L C 2.478 179.419 176.870 0.117 0.000 1.086 130 L CA 1.824 56.811 54.840 0.244 0.000 0.760 130 L CB -0.460 41.714 42.059 0.191 0.000 0.910 130 L HN 0.476 nan 8.230 nan 0.000 0.437 131 R N -0.156 120.390 120.500 0.077 0.000 2.073 131 R HA -0.129 4.212 4.340 0.001 0.000 0.234 131 R C -0.429 175.903 176.300 0.053 0.000 1.134 131 R CA 1.547 57.671 56.100 0.039 0.000 0.952 131 R CB -1.171 29.124 30.300 -0.009 0.000 0.850 131 R HN 0.217 nan 8.270 nan 0.000 0.433 132 P HA -0.156 nan 4.420 nan 0.000 0.216 132 P C 1.046 178.415 177.300 0.114 0.000 1.150 132 P CA 0.883 64.037 63.100 0.089 0.000 0.837 132 P CB -0.016 31.739 31.700 0.092 0.000 0.786 133 L N -0.862 120.426 121.223 0.108 0.000 1.976 133 L HA -0.124 4.217 4.340 0.001 0.000 0.209 133 L C 2.062 178.953 176.870 0.035 0.000 1.071 133 L CA 1.974 56.853 54.840 0.066 0.000 0.746 133 L CB -1.391 40.655 42.059 -0.021 0.000 0.890 133 L HN -0.123 nan 8.230 nan 0.000 0.432 134 L N -0.879 120.330 121.223 -0.024 0.000 2.201 134 L HA -0.119 4.221 4.340 0.001 0.000 0.212 134 L C 2.500 179.392 176.870 0.037 0.000 1.105 134 L CA 1.430 56.261 54.840 -0.014 0.000 0.775 134 L CB -1.429 40.624 42.059 -0.010 0.000 0.913 134 L HN 0.348 nan 8.230 nan 0.000 0.440 135 S N -1.408 114.327 115.700 0.059 0.000 2.371 135 S HA -0.129 4.341 4.470 0.001 0.000 0.224 135 S C 0.957 175.605 174.600 0.080 0.000 1.029 135 S CA 0.226 58.462 58.200 0.059 0.000 0.978 135 S CB -0.271 62.967 63.200 0.063 0.000 0.833 135 S HN 0.362 nan 8.310 nan 0.000 0.466 139 A N 1.015 123.836 122.820 0.001 0.000 2.322 139 A HA 0.485 4.805 4.320 0.001 0.000 0.269 139 A C 0.265 177.859 177.584 0.016 0.000 1.094 139 A CA -0.307 51.741 52.037 0.018 0.000 0.807 139 A CB 1.047 20.071 19.000 0.040 0.000 1.047 139 A HN 0.093 nan 8.150 nan 0.000 0.487 140 V N 3.882 123.807 119.914 0.018 0.000 2.320 140 V HA 0.454 4.574 4.120 0.001 0.000 0.265 140 V C -0.393 175.713 176.094 0.021 0.000 1.048 140 V CA -0.357 61.952 62.300 0.015 0.000 0.865 140 V CB 0.334 32.163 31.823 0.010 0.000 1.043 140 V HN 0.577 nan 8.190 nan 0.000 0.474 141 V N 8.108 128.034 119.914 0.021 0.000 2.427 141 V HA 0.238 4.358 4.120 0.001 0.000 0.268 141 V C 0.640 176.745 176.094 0.018 0.000 1.046 141 V CA -0.009 62.305 62.300 0.024 0.000 0.970 141 V CB 1.196 33.034 31.823 0.025 0.000 1.001 141 V HN 0.919 nan 8.190 nan 0.000 0.476 142 V N 4.323 124.247 119.914 0.018 0.000 2.872 142 V HA 0.147 4.267 4.120 0.001 0.000 0.307 142 V C -1.236 174.864 176.094 0.010 0.000 1.072 142 V CA -0.704 61.604 62.300 0.012 0.000 1.148 142 V CB 0.027 31.856 31.823 0.011 0.000 0.954 142 V HN 0.654 nan 8.190 nan 0.000 0.490 143 P HA -0.061 nan 4.420 nan 0.000 0.216 143 P C 0.666 177.971 177.300 0.008 0.000 1.153 143 P CA 1.361 64.463 63.100 0.003 0.000 0.858 143 P CB -0.202 31.498 31.700 0.001 0.000 0.789 144 T N 1.098 115.657 114.554 0.009 0.000 2.775 144 T HA 0.389 4.740 4.350 0.001 0.000 0.287 144 T C 0.742 175.458 174.700 0.026 0.000 0.909 144 T CA -0.299 61.809 62.100 0.014 0.000 1.081 144 T CB 0.156 69.025 68.868 0.001 0.000 0.891 144 T HN 0.011 nan 8.240 nan 0.000 0.544 145 G N 1.841 110.668 108.800 0.045 0.000 2.448 145 G HA2 0.524 4.485 3.960 0.001 0.000 0.285 145 G HA3 0.524 4.485 3.960 0.001 0.000 0.285 145 G C -0.655 174.310 174.900 0.109 0.000 1.176 145 G CA -0.544 44.599 45.100 0.071 0.000 0.852 145 G HN 0.602 nan 8.290 nan 0.000 0.530 146 V N 1.553 121.544 119.914 0.129 0.000 2.357 146 V HA 0.403 4.524 4.120 0.001 0.000 0.284 146 V C -1.063 175.208 176.094 0.294 0.000 1.018 146 V CA -0.586 61.825 62.300 0.184 0.000 0.841 146 V CB 1.111 32.977 31.823 0.073 0.000 0.991 146 V HN 0.598 nan 8.190 nan 0.000 0.437 147 F N 4.490 124.609 119.950 0.282 0.000 2.382 147 F HA 0.736 5.263 4.527 0.000 0.000 0.361 147 F C 0.491 176.397 175.800 0.178 0.000 1.109 147 F CA -0.681 57.435 58.000 0.193 0.000 1.031 147 F CB 1.068 40.128 39.000 0.101 0.000 1.234 147 F HN 0.550 nan 8.300 nan 0.000 0.445 148 A N 5.044 127.704 122.820 -0.266 0.000 2.350 148 A HA 0.658 4.979 4.320 0.001 0.000 0.293 148 A C -0.141 177.118 177.584 -0.541 0.000 1.231 148 A CA -0.102 51.755 52.037 -0.299 0.000 0.883 148 A CB -0.365 18.697 19.000 0.102 0.000 1.133 148 A HN 0.948 nan 8.150 nan 0.000 0.533 149 A N 3.558 126.055 122.820 -0.538 0.000 2.366 149 A HA 0.493 4.814 4.320 0.001 0.000 0.322 149 A C 1.281 178.360 177.584 -0.842 0.000 1.397 149 A CA 0.009 51.791 52.037 -0.426 0.000 0.984 149 A CB -0.430 18.461 19.000 -0.181 0.000 1.149 149 A HN 0.870 nan 8.150 nan 0.000 0.540 150 T N 1.449 115.516 114.554 -0.810 0.000 2.653 150 T HA -0.245 4.105 4.350 0.001 0.000 0.268 150 T C 1.411 175.658 174.700 -0.755 0.000 1.035 150 T CA 2.297 63.798 62.100 -0.999 0.000 1.154 150 T CB -0.286 68.344 68.868 -0.396 0.000 0.862 150 T HN 0.805 nan 8.240 nan 0.000 0.441 151 E N 0.893 120.840 120.200 -0.421 0.000 2.333 151 E HA -0.110 4.240 4.350 0.001 0.000 0.198 151 E C 0.883 177.343 176.600 -0.233 0.000 1.007 151 E CA 0.870 57.122 56.400 -0.248 0.000 0.845 151 E CB -0.026 29.578 29.700 -0.160 0.000 0.766 151 E HN 0.483 nan 8.360 nan 0.000 0.507 152 D N -0.244 119.947 120.400 -0.348 0.000 2.427 152 D HA 0.057 4.697 4.640 0.001 0.000 0.224 152 D C -0.419 175.838 176.300 -0.072 0.000 1.157 152 D CA 0.057 53.936 54.000 -0.201 0.000 0.828 152 D CB 0.033 40.723 40.800 -0.183 0.000 0.974 152 D HN -0.032 nan 8.370 nan 0.000 0.498 153 F N 1.385 121.282 119.950 -0.089 0.000 2.382 153 F HA 0.495 5.022 4.527 0.000 0.000 0.331 153 F C 1.630 177.421 175.800 -0.014 0.000 1.121 153 F CA -0.620 57.348 58.000 -0.054 0.000 1.183 153 F CB 0.464 39.441 39.000 -0.039 0.000 1.207 153 F HN 0.079 nan 8.300 nan 0.000 0.555 154 G N 0.491 109.420 108.800 0.216 0.000 2.733 154 G HA2 0.455 4.415 3.960 0.001 0.000 0.686 154 G HA3 0.455 4.415 3.960 0.001 0.000 0.686 154 G C -0.058 174.897 174.900 0.092 0.000 1.373 154 G CA -0.223 44.947 45.100 0.117 0.000 0.838 154 G HN 1.882 nan 8.290 nan 0.000 0.588 155 G N 0.653 109.492 108.800 0.065 0.000 2.698 155 G HA2 0.120 4.081 3.960 0.001 0.000 0.233 155 G HA3 0.120 4.081 3.960 0.001 0.000 0.233 155 G C -0.676 174.259 174.900 0.059 0.000 1.352 155 G CA 0.605 45.736 45.100 0.052 0.000 0.879 155 G HN 1.258 nan 8.290 nan 0.000 0.567 156 P HA -0.037 nan 4.420 nan 0.000 0.215 156 P C 1.734 179.078 177.300 0.074 0.000 1.157 156 P CA 1.974 65.106 63.100 0.053 0.000 0.874 156 P CB -0.044 31.680 31.700 0.041 0.000 0.790 157 E N -0.771 119.475 120.200 0.077 0.000 2.023 157 E HA -0.163 4.187 4.350 0.001 0.000 0.196 157 E C 2.338 179.036 176.600 0.163 0.000 1.003 157 E CA 1.485 57.945 56.400 0.101 0.000 0.809 157 E CB -1.094 28.647 29.700 0.067 0.000 0.755 157 E HN 0.240 nan 8.360 nan 0.000 0.449 158 G N 1.087 109.987 108.800 0.166 0.000 2.469 158 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 158 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 158 G C 1.667 176.690 174.900 0.205 0.000 1.150 158 G CA 1.137 46.374 45.100 0.228 0.000 0.763 158 G HN 0.365 nan 8.290 nan 0.000 0.561 159 A N -0.103 122.794 122.820 0.128 0.000 1.968 159 A HA 0.088 4.408 4.320 0.001 0.000 0.217 159 A C 2.210 179.849 177.584 0.091 0.000 1.169 159 A CA 1.739 53.827 52.037 0.086 0.000 0.638 159 A CB -0.210 18.824 19.000 0.056 0.000 0.812 159 A HN 0.280 nan 8.150 nan 0.000 0.446 160 E N -1.131 119.142 120.200 0.122 0.000 2.216 160 E HA -0.079 4.271 4.350 0.001 0.000 0.192 160 E C 1.569 178.264 176.600 0.158 0.000 0.988 160 E CA 0.546 57.015 56.400 0.114 0.000 0.834 160 E CB -0.256 29.512 29.700 0.113 0.000 0.772 160 E HN 0.604 nan 8.360 nan 0.000 0.479 161 F N 2.377 122.361 119.950 0.057 0.000 2.128 161 F HA -0.099 4.428 4.527 0.000 0.000 0.295 161 F C 1.845 177.667 175.800 0.036 0.000 1.100 161 F CA 1.191 59.234 58.000 0.071 0.000 1.260 161 F CB -0.330 38.746 39.000 0.127 0.000 1.009 161 F HN -0.008 nan 8.300 nan 0.000 0.476 162 N N 0.628 119.312 118.700 -0.026 0.000 2.223 162 N HA -0.195 4.546 4.740 0.001 0.000 0.185 162 N C 1.813 177.240 175.510 -0.140 0.000 1.016 162 N CA 1.089 54.050 53.050 -0.148 0.000 0.863 162 N CB -0.327 38.130 38.487 -0.050 0.000 0.983 162 N HN 0.228 nan 8.380 nan 0.000 0.429 163 K N 1.524 121.883 120.400 -0.068 0.000 2.097 163 K HA -0.018 4.302 4.320 0.001 0.000 0.205 163 K C 2.055 178.607 176.600 -0.080 0.000 1.050 163 K CA 0.821 57.078 56.287 -0.050 0.000 0.938 163 K CB -0.067 32.429 32.500 -0.007 0.000 0.718 163 K HN 0.066 nan 8.250 nan 0.000 0.442 164 R N 0.144 120.577 120.500 -0.112 0.000 2.075 164 R HA -0.029 4.311 4.340 0.001 0.000 0.232 164 R C 2.107 178.294 176.300 -0.188 0.000 1.126 164 R CA 1.584 57.610 56.100 -0.124 0.000 0.963 164 R CB -0.279 29.961 30.300 -0.100 0.000 0.858 164 R HN 0.185 nan 8.270 nan 0.000 0.435 165 I N 0.828 121.202 120.570 -0.327 0.000 2.264 165 I HA -0.259 3.911 4.170 0.001 0.000 0.248 165 I C 2.537 178.560 176.117 -0.156 0.000 1.111 165 I CA 1.319 62.448 61.300 -0.285 0.000 1.382 165 I CB -0.376 37.404 38.000 -0.367 0.000 1.060 165 I HN 0.307 nan 8.210 nan 0.000 0.418 166 A N 0.573 123.314 122.820 -0.131 0.000 1.898 166 A HA -0.216 4.104 4.320 0.001 0.000 0.216 166 A C 2.481 180.028 177.584 -0.061 0.000 1.181 166 A CA 1.405 53.393 52.037 -0.082 0.000 0.620 166 A CB -0.579 18.381 19.000 -0.067 0.000 0.819 166 A HN 0.306 nan 8.150 nan 0.000 0.442 167 R N -0.363 120.100 120.500 -0.061 0.000 2.073 167 R HA -0.127 4.214 4.340 0.001 0.000 0.234 167 R C 2.349 178.628 176.300 -0.035 0.000 1.134 167 R CA 1.480 57.556 56.100 -0.040 0.000 0.952 167 R CB -0.422 29.859 30.300 -0.032 0.000 0.850 167 R HN 0.453 nan 8.270 nan 0.000 0.433 168 A N 0.700 123.492 122.820 -0.047 0.000 1.902 168 A HA -0.109 4.211 4.320 0.001 0.000 0.217 168 A C 2.340 179.907 177.584 -0.029 0.000 1.181 168 A CA 1.714 53.731 52.037 -0.033 0.000 0.623 168 A CB -0.669 18.307 19.000 -0.040 0.000 0.818 168 A HN 0.527 nan 8.150 nan 0.000 0.443 169 A N -0.433 122.362 122.820 -0.041 0.000 1.908 169 A HA 0.091 4.412 4.320 0.001 0.000 0.218 169 A C 2.421 179.992 177.584 -0.022 0.000 1.181 169 A CA 2.009 54.027 52.037 -0.032 0.000 0.627 169 A CB -1.409 17.566 19.000 -0.042 0.000 0.818 169 A HN 0.734 nan 8.150 nan 0.000 0.445 170 G N -0.309 108.477 108.800 -0.023 0.000 2.421 170 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 170 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 170 G C 1.389 176.283 174.900 -0.010 0.000 1.171 170 G CA 0.983 46.074 45.100 -0.016 0.000 0.775 170 G HN 0.678 nan 8.290 nan 0.000 0.543 171 E N -0.148 120.046 120.200 -0.010 0.000 2.058 171 E HA -0.156 4.194 4.350 0.001 0.000 0.194 171 E C 2.408 179.008 176.600 -0.001 0.000 0.997 171 E CA 0.993 57.390 56.400 -0.005 0.000 0.801 171 E CB -0.249 29.449 29.700 -0.003 0.000 0.746 171 E HN 0.338 nan 8.360 nan 0.000 0.450 172 L N 1.104 122.326 121.223 -0.001 0.000 2.027 172 L HA -0.113 4.227 4.340 0.001 0.000 0.206 172 L C 2.321 179.193 176.870 0.002 0.000 1.074 172 L CA 1.998 56.840 54.840 0.003 0.000 0.745 172 L CB -0.725 41.336 42.059 0.004 0.000 0.898 172 L HN 0.068 nan 8.230 nan 0.000 0.433 173 A N -1.446 121.373 122.820 -0.002 0.000 1.917 173 A HA -0.248 4.073 4.320 0.001 0.000 0.219 173 A C 2.396 179.980 177.584 -0.000 0.000 1.182 173 A CA 2.244 54.280 52.037 -0.002 0.000 0.633 173 A CB -1.039 17.958 19.000 -0.006 0.000 0.819 173 A HN 0.546 nan 8.150 nan 0.000 0.448 174 S N -0.536 115.163 115.700 -0.001 0.000 2.368 174 S HA -0.115 4.356 4.470 0.001 0.000 0.225 174 S C 1.748 176.349 174.600 0.002 0.000 1.030 174 S CA 1.477 59.677 58.200 -0.000 0.000 0.999 174 S CB -0.346 62.853 63.200 -0.001 0.000 0.844 174 S HN 0.365 nan 8.310 nan 0.000 0.459 175 L N 1.257 122.481 121.223 0.003 0.000 2.093 175 L HA 0.093 4.433 4.340 0.001 0.000 0.208 175 L C 1.994 178.867 176.870 0.006 0.000 1.085 175 L CA 1.264 56.107 54.840 0.004 0.000 0.755 175 L CB -0.754 41.309 42.059 0.007 0.000 0.904 175 L HN 0.310 nan 8.230 nan 0.000 0.435 176 I N -0.802 119.772 120.570 0.007 0.000 2.202 176 I HA -0.226 3.944 4.170 0.001 0.000 0.242 176 I C 2.124 178.246 176.117 0.009 0.000 1.091 176 I CA 1.339 62.644 61.300 0.009 0.000 1.368 176 I CB -0.255 37.751 38.000 0.010 0.000 1.058 176 I HN 0.183 nan 8.210 nan 0.000 0.410 177 V N -2.089 117.829 119.914 0.007 0.000 3.380 177 V HA -0.091 4.029 4.120 0.001 0.000 0.268 177 V C 1.967 178.064 176.094 0.004 0.000 1.168 177 V CA 1.256 63.560 62.300 0.007 0.000 1.156 177 V CB -0.658 31.168 31.823 0.005 0.000 0.785 177 V HN 0.478 nan 8.190 nan 0.000 0.487 178 E N 1.143 121.345 120.200 0.003 0.000 2.170 178 E HA -0.064 4.286 4.350 0.001 0.000 0.191 178 E C 0.702 177.301 176.600 -0.000 0.000 0.981 178 E CA 0.188 56.588 56.400 0.001 0.000 0.830 178 E CB 0.066 29.767 29.700 0.001 0.000 0.775 178 E HN 0.835 nan 8.360 nan 0.000 0.470 179 E N 1.407 121.608 120.200 0.000 0.000 2.376 179 E HA 0.051 4.401 4.350 0.001 0.000 0.266 179 E C -0.507 176.089 176.600 -0.006 0.000 1.009 179 E CA -0.250 56.148 56.400 -0.003 0.000 0.902 179 E CB 1.451 31.150 29.700 -0.001 0.000 0.972 179 E HN -0.023 nan 8.360 nan 0.000 0.439 180 S N 0.000 115.692 115.700 -0.013 0.000 2.498 180 S HA 0.000 4.470 4.470 0.001 0.000 0.327 180 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 180 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517