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 3lhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVDTGSVAP LSAAEKTKIR SAWAPVYSTY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGLTT ADELKKSADV RWHAERIINA VDDAVASMDD TEKMSMKLRN DATA SEQUENCE LSGKHAKSFQ VDPEYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 I N 1.358 121.940 120.570 0.020 0.000 2.416 2 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 2 I C 0.770 176.885 176.117 -0.003 0.000 1.051 2 I CA -0.712 60.592 61.300 0.006 0.000 1.375 2 I CB 1.313 39.323 38.000 0.016 0.000 1.407 2 I HN 0.224 nan 8.210 nan 0.000 0.516 3 V N 2.412 122.315 119.914 -0.017 0.000 2.881 3 V HA 0.594 4.714 4.120 -0.000 0.000 0.316 3 V C -0.314 175.763 176.094 -0.029 0.000 1.070 3 V CA -0.629 61.658 62.300 -0.021 0.000 0.976 3 V CB 1.943 33.752 31.823 -0.022 0.000 1.038 3 V HN 0.823 nan 8.190 nan 0.000 0.446 4 D N -0.155 120.228 120.400 -0.028 0.000 2.599 4 D HA 0.254 4.894 4.640 -0.000 0.000 0.249 4 D C 0.285 176.565 176.300 -0.034 0.000 1.313 4 D CA 0.482 54.463 54.000 -0.031 0.000 0.815 4 D CB 0.261 41.052 40.800 -0.014 0.000 1.077 4 D HN 0.943 nan 8.370 nan 0.000 0.492 5 T N -4.434 110.100 114.554 -0.032 0.000 2.843 5 T HA 0.664 5.014 4.350 -0.000 0.000 0.302 5 T C 0.698 175.382 174.700 -0.028 0.000 1.232 5 T CA -0.288 61.794 62.100 -0.029 0.000 1.009 5 T CB 2.028 70.880 68.868 -0.027 0.000 1.254 5 T HN 0.579 nan 8.240 nan 0.000 0.504 6 G N 1.011 109.796 108.800 -0.025 0.000 2.514 6 G HA2 0.125 4.085 3.960 -0.000 0.000 0.265 6 G HA3 0.125 4.085 3.960 -0.000 0.000 0.265 6 G C -0.025 174.858 174.900 -0.028 0.000 1.150 6 G CA 0.325 45.411 45.100 -0.024 0.000 0.959 6 G HN 1.874 nan 8.290 nan 0.000 0.556 7 S N -1.538 114.145 115.700 -0.029 0.000 2.550 7 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 7 S C -0.639 173.941 174.600 -0.033 0.000 1.145 7 S CA 0.564 58.744 58.200 -0.033 0.000 0.852 7 S CB 1.544 64.727 63.200 -0.029 0.000 1.119 7 S HN 2.188 nan 8.310 nan 0.000 0.465 8 V N 1.165 121.056 119.914 -0.038 0.000 2.914 8 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 8 V C 0.328 176.400 176.094 -0.036 0.000 1.084 8 V CA -0.696 61.581 62.300 -0.037 0.000 0.963 8 V CB 0.953 32.748 31.823 -0.046 0.000 1.025 8 V HN 1.270 nan 8.190 nan 0.000 0.432 9 A N 3.736 126.538 122.820 -0.030 0.000 2.466 9 A HA 0.651 4.971 4.320 -0.000 0.000 0.238 9 A C -2.086 175.478 177.584 -0.034 0.000 1.074 9 A CA -0.778 51.242 52.037 -0.028 0.000 0.774 9 A CB -0.876 18.111 19.000 -0.021 0.000 1.015 9 A HN 0.883 nan 8.150 nan 0.000 0.498 10 P HA 0.227 nan 4.420 nan 0.000 0.270 10 P C -0.734 176.546 177.300 -0.034 0.000 1.223 10 P CA -0.111 62.967 63.100 -0.036 0.000 0.785 10 P CB 0.318 31.999 31.700 -0.030 0.000 0.923 11 L N 1.044 122.243 121.223 -0.040 0.000 2.331 11 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 11 L C 0.973 177.829 176.870 -0.023 0.000 1.106 11 L CA -0.249 54.570 54.840 -0.035 0.000 0.824 11 L CB 0.504 42.535 42.059 -0.047 0.000 1.142 11 L HN 0.462 nan 8.230 nan 0.000 0.443 12 S N 2.000 117.692 115.700 -0.014 0.000 2.617 12 S HA 0.369 4.839 4.470 -0.000 0.000 0.269 12 S C 1.142 175.740 174.600 -0.004 0.000 1.292 12 S CA -0.240 57.955 58.200 -0.008 0.000 1.010 12 S CB 1.718 64.916 63.200 -0.003 0.000 0.944 12 S HN 0.700 nan 8.310 nan 0.000 0.536 13 A N 2.276 125.095 122.820 -0.002 0.000 1.948 13 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 13 A C 2.382 179.971 177.584 0.008 0.000 1.177 13 A CA 2.118 54.156 52.037 0.001 0.000 0.636 13 A CB -1.697 17.304 19.000 0.002 0.000 0.815 13 A HN 1.392 nan 8.150 nan 0.000 0.449 14 A N -0.386 122.440 122.820 0.010 0.000 1.902 14 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 14 A C 1.922 179.520 177.584 0.024 0.000 1.181 14 A CA 1.656 53.703 52.037 0.017 0.000 0.623 14 A CB -0.530 18.479 19.000 0.015 0.000 0.818 14 A HN 0.652 nan 8.150 nan 0.000 0.443 15 E N -0.082 120.131 120.200 0.021 0.000 2.077 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 15 E C 2.049 178.671 176.600 0.037 0.000 0.989 15 E CA 1.354 57.773 56.400 0.031 0.000 0.800 15 E CB -0.150 29.561 29.700 0.019 0.000 0.746 15 E HN 0.596 nan 8.360 nan 0.000 0.452 16 K N 0.194 120.606 120.400 0.019 0.000 2.057 16 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 16 K C 2.304 178.927 176.600 0.038 0.000 1.049 16 K CA 1.649 57.946 56.287 0.016 0.000 0.931 16 K CB -0.211 32.288 32.500 -0.002 0.000 0.714 16 K HN 0.059 nan 8.250 nan 0.000 0.440 17 T N 1.540 116.116 114.554 0.037 0.000 2.708 17 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 17 T C 1.806 176.543 174.700 0.062 0.000 1.037 17 T CA 1.046 63.172 62.100 0.045 0.000 1.146 17 T CB -0.039 68.850 68.868 0.034 0.000 0.865 17 T HN 0.080 nan 8.240 nan 0.000 0.435 18 K N 1.080 121.517 120.400 0.063 0.000 2.063 18 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 18 K C 2.228 178.894 176.600 0.110 0.000 1.048 18 K CA 1.194 57.525 56.287 0.073 0.000 0.928 18 K CB -0.645 31.895 32.500 0.068 0.000 0.713 18 K HN 0.394 nan 8.250 nan 0.000 0.442 19 I N 0.531 121.187 120.570 0.142 0.000 2.142 19 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 19 I C 2.517 178.774 176.117 0.233 0.000 1.078 19 I CA 1.232 62.672 61.300 0.233 0.000 1.343 19 I CB -0.232 37.894 38.000 0.210 0.000 1.046 19 I HN 0.147 nan 8.210 nan 0.000 0.405 20 R N 0.408 121.005 120.500 0.162 0.000 2.103 20 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 20 R C 2.491 178.907 176.300 0.193 0.000 1.142 20 R CA 1.881 58.089 56.100 0.180 0.000 0.960 20 R CB -0.548 29.819 30.300 0.111 0.000 0.858 20 R HN 0.318 nan 8.270 nan 0.000 0.439 21 S N 0.825 116.605 115.700 0.133 0.000 2.356 21 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 21 S C 2.127 176.786 174.600 0.099 0.000 1.032 21 S CA 1.326 59.586 58.200 0.100 0.000 1.005 21 S CB -0.213 63.027 63.200 0.068 0.000 0.867 21 S HN 0.501 nan 8.310 nan 0.000 0.449 22 A N 0.759 123.642 122.820 0.104 0.000 1.969 22 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 22 A C 1.840 179.486 177.584 0.104 0.000 1.169 22 A CA 0.845 52.915 52.037 0.055 0.000 0.635 22 A CB -0.774 18.216 19.000 -0.016 0.000 0.810 22 A HN 0.780 nan 8.150 nan 0.000 0.445 23 W N 0.725 122.032 121.300 0.011 0.000 2.407 23 W HA -0.106 4.554 4.660 -0.000 0.000 0.305 23 W C 2.312 178.895 176.519 0.107 0.000 1.196 23 W CA 1.476 58.862 57.345 0.068 0.000 1.311 23 W CB -0.303 29.239 29.460 0.137 0.000 1.135 23 W HN 0.435 nan 8.180 nan 0.000 0.514 24 A N 1.791 124.686 122.820 0.126 0.000 1.894 24 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 24 A C -0.216 177.335 177.584 -0.055 0.000 1.237 24 A CA 2.891 54.957 52.037 0.048 0.000 0.660 24 A CB -2.329 16.729 19.000 0.097 0.000 0.835 24 A HN 0.267 nan 8.150 nan 0.000 0.461 25 P HA -0.110 nan 4.420 nan 0.000 0.215 25 P C 1.623 178.835 177.300 -0.147 0.000 1.153 25 P CA 1.567 64.620 63.100 -0.079 0.000 0.853 25 P CB -0.162 31.503 31.700 -0.059 0.000 0.788 26 V N -1.518 118.255 119.914 -0.234 0.000 2.343 26 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 26 V C 2.307 178.177 176.094 -0.374 0.000 1.051 26 V CA 1.707 63.818 62.300 -0.316 0.000 1.036 26 V CB -1.380 30.196 31.823 -0.411 0.000 0.654 26 V HN 0.047 nan 8.190 nan 0.000 0.451 27 Y N 1.276 121.163 120.300 -0.688 0.000 2.293 27 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 27 Y C 2.706 178.565 175.900 -0.069 0.000 1.137 27 Y CA 1.227 59.058 58.100 -0.448 0.000 1.202 27 Y CB -0.331 37.810 38.460 -0.531 0.000 0.990 27 Y HN 0.209 nan 8.280 nan 0.000 0.537 28 S N -0.777 114.822 115.700 -0.168 0.000 2.387 28 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 28 S C 1.302 175.765 174.600 -0.228 0.000 1.035 28 S CA 1.833 59.941 58.200 -0.154 0.000 1.014 28 S CB -0.730 62.419 63.200 -0.085 0.000 0.836 28 S HN 0.660 nan 8.310 nan 0.000 0.466 29 T N -0.714 113.700 114.554 -0.232 0.000 3.393 29 T HA 0.339 4.689 4.350 -0.000 0.000 0.255 29 T C 0.894 175.432 174.700 -0.270 0.000 1.008 29 T CA -0.686 61.255 62.100 -0.265 0.000 1.053 29 T CB -0.537 68.225 68.868 -0.176 0.000 1.120 29 T HN 0.465 nan 8.240 nan 0.000 0.538 30 Y N 2.068 122.185 120.300 -0.304 0.000 2.193 30 Y HA -0.195 4.355 4.550 -0.000 0.000 0.285 30 Y C 2.078 177.928 175.900 -0.083 0.000 1.166 30 Y CA 1.569 59.542 58.100 -0.213 0.000 1.181 30 Y CB -0.625 37.666 38.460 -0.282 0.000 0.976 30 Y HN 0.405 nan 8.280 nan 0.000 0.520 31 E N 0.020 119.931 120.200 -0.482 0.000 2.268 31 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 31 E C 1.488 178.036 176.600 -0.088 0.000 0.995 31 E CA 1.587 57.868 56.400 -0.198 0.000 0.836 31 E CB -0.868 28.662 29.700 -0.283 0.000 0.763 31 E HN 0.615 nan 8.360 nan 0.000 0.491 32 T N 1.064 115.547 114.554 -0.119 0.000 2.866 32 T HA -0.008 4.342 4.350 -0.000 0.000 0.250 32 T C 2.193 176.874 174.700 -0.031 0.000 1.033 32 T CA 1.063 63.121 62.100 -0.071 0.000 1.145 32 T CB -0.133 68.682 68.868 -0.088 0.000 0.866 32 T HN 0.154 nan 8.240 nan 0.000 0.434 33 S N 1.581 117.261 115.700 -0.034 0.000 2.353 33 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 33 S C 2.453 177.083 174.600 0.050 0.000 1.035 33 S CA 1.352 59.550 58.200 -0.004 0.000 1.025 33 S CB -1.089 62.090 63.200 -0.035 0.000 0.902 33 S HN 0.619 nan 8.310 nan 0.000 0.440 34 G N 1.465 110.319 108.800 0.090 0.000 2.440 34 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 34 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 34 G C 1.464 176.423 174.900 0.099 0.000 1.154 34 G CA 1.144 46.325 45.100 0.135 0.000 0.767 34 G HN 0.432 nan 8.290 nan 0.000 0.552 35 V N 1.253 121.207 119.914 0.067 0.000 2.358 35 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 35 V C 2.582 178.695 176.094 0.031 0.000 1.047 35 V CA 2.109 64.431 62.300 0.036 0.000 1.035 35 V CB -0.419 31.409 31.823 0.008 0.000 0.658 35 V HN 0.265 nan 8.190 nan 0.000 0.452 36 D N 0.130 120.549 120.400 0.031 0.000 2.123 36 D HA -0.141 4.498 4.640 -0.000 0.000 0.196 36 D C 2.087 178.428 176.300 0.069 0.000 0.992 36 D CA 1.450 55.472 54.000 0.035 0.000 0.833 36 D CB -0.195 40.619 40.800 0.024 0.000 0.954 36 D HN 0.399 nan 8.370 nan 0.000 0.455 37 I N 0.290 120.913 120.570 0.089 0.000 2.179 37 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 37 I C 2.384 178.599 176.117 0.163 0.000 1.088 37 I CA 0.561 61.937 61.300 0.126 0.000 1.357 37 I CB -0.146 37.936 38.000 0.136 0.000 1.051 37 I HN 0.013 nan 8.210 nan 0.000 0.409 38 L N 0.387 121.693 121.223 0.138 0.000 2.056 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 38 L C 2.363 179.347 176.870 0.190 0.000 1.078 38 L CA 1.678 56.620 54.840 0.169 0.000 0.749 38 L CB -0.415 41.697 42.059 0.088 0.000 0.901 38 L HN -0.038 nan 8.230 nan 0.000 0.433 39 V N -0.139 119.831 119.914 0.094 0.000 2.295 39 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 39 V C 2.644 178.815 176.094 0.129 0.000 1.049 39 V CA 2.124 64.466 62.300 0.069 0.000 1.024 39 V CB -0.679 31.147 31.823 0.005 0.000 0.648 39 V HN 0.508 nan 8.190 nan 0.000 0.447 40 K N -0.527 119.948 120.400 0.125 0.000 2.032 40 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 40 K C 2.146 178.832 176.600 0.143 0.000 1.048 40 K CA 2.192 58.549 56.287 0.116 0.000 0.927 40 K CB -0.341 32.228 32.500 0.115 0.000 0.712 40 K HN 0.410 nan 8.250 nan 0.000 0.441 41 F N 0.723 120.723 119.950 0.084 0.000 2.075 41 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 41 F C 1.922 177.768 175.800 0.076 0.000 1.113 41 F CA 1.554 59.606 58.000 0.088 0.000 1.218 41 F CB -0.776 38.292 39.000 0.114 0.000 0.984 41 F HN 0.073 nan 8.300 nan 0.000 0.472 42 F N 1.638 121.425 119.950 -0.272 0.000 2.065 42 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 42 F C 2.824 178.433 175.800 -0.318 0.000 1.112 42 F CA 2.875 60.627 58.000 -0.414 0.000 1.212 42 F CB -1.014 37.846 39.000 -0.234 0.000 0.975 42 F HN 0.187 nan 8.300 nan 0.000 0.476 43 T N -2.468 112.063 114.554 -0.038 0.000 2.821 43 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 43 T C 1.942 176.536 174.700 -0.177 0.000 1.046 43 T CA 1.229 63.273 62.100 -0.095 0.000 1.139 43 T CB -1.059 67.821 68.868 0.021 0.000 0.871 43 T HN 0.362 nan 8.240 nan 0.000 0.454 44 S N 0.359 115.960 115.700 -0.166 0.000 2.593 44 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 44 S C 0.486 174.960 174.600 -0.209 0.000 0.966 44 S CA -0.399 57.717 58.200 -0.140 0.000 0.914 44 S CB -0.279 62.889 63.200 -0.055 0.000 0.776 44 S HN 0.466 nan 8.310 nan 0.000 0.523 45 T N 3.082 117.404 114.554 -0.386 0.000 3.418 45 T HA 0.365 4.715 4.350 -0.000 0.000 0.315 45 T C -2.444 171.979 174.700 -0.462 0.000 1.447 45 T CA -0.996 60.862 62.100 -0.404 0.000 1.641 45 T CB 1.429 69.956 68.868 -0.567 0.000 0.904 45 T HN -0.035 nan 8.240 nan 0.000 0.640 46 P HA -0.170 nan 4.420 nan 0.000 0.216 46 P C 1.724 178.872 177.300 -0.254 0.000 1.154 46 P CA 1.036 63.948 63.100 -0.313 0.000 0.865 46 P CB 0.167 31.753 31.700 -0.189 0.000 0.789 47 A N -0.234 122.491 122.820 -0.159 0.000 1.978 47 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 47 A C 2.267 179.771 177.584 -0.133 0.000 1.170 47 A CA 2.154 54.157 52.037 -0.058 0.000 0.636 47 A CB -1.522 17.552 19.000 0.122 0.000 0.810 47 A HN 0.237 nan 8.150 nan 0.000 0.448 48 A N -1.038 121.554 122.820 -0.380 0.000 2.072 48 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 48 A C 1.949 179.593 177.584 0.099 0.000 1.156 48 A CA 1.050 52.871 52.037 -0.359 0.000 0.701 48 A CB -0.411 18.215 19.000 -0.623 0.000 0.816 48 A HN 0.639 nan 8.150 nan 0.000 0.458 49 Q N 0.258 119.962 119.800 -0.160 0.000 2.197 49 Q HA -0.269 4.071 4.340 -0.000 0.000 0.207 49 Q C 1.798 177.914 176.000 0.193 0.000 0.984 49 Q CA 1.786 57.542 55.803 -0.078 0.000 0.869 49 Q CB -0.354 28.067 28.738 -0.529 0.000 0.906 49 Q HN 0.981 nan 8.270 nan 0.000 0.426 50 E N -0.096 120.065 120.200 -0.065 0.000 2.338 50 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 50 E C 0.862 177.292 176.600 -0.282 0.000 1.007 50 E CA 0.686 56.961 56.400 -0.208 0.000 0.849 50 E CB -0.197 29.263 29.700 -0.400 0.000 0.774 50 E HN 0.347 nan 8.360 nan 0.000 0.506 51 F N 0.059 120.043 119.950 0.056 0.000 2.797 51 F HA 0.215 4.742 4.527 -0.000 0.000 0.302 51 F C 0.080 175.683 175.800 -0.330 0.000 1.130 51 F CA 0.026 57.948 58.000 -0.129 0.000 1.387 51 F CB 0.184 39.049 39.000 -0.225 0.000 1.107 51 F HN -0.088 nan 8.300 nan 0.000 0.577 52 F N 0.287 120.267 119.950 0.050 0.000 2.389 52 F HA 0.364 4.891 4.527 -0.000 0.000 0.327 52 F C -1.757 173.962 175.800 -0.136 0.000 1.204 52 F CA -2.633 55.236 58.000 -0.218 0.000 1.209 52 F CB 0.268 38.908 39.000 -0.600 0.000 1.460 52 F HN -0.171 nan 8.300 nan 0.000 0.537 53 P HA -0.222 nan 4.420 nan 0.000 0.216 53 P C 1.132 178.512 177.300 0.133 0.000 1.154 53 P CA 1.712 64.859 63.100 0.079 0.000 0.865 53 P CB 0.181 31.907 31.700 0.043 0.000 0.789 54 K N -1.991 118.494 120.400 0.143 0.000 2.515 54 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 54 K C 0.931 177.816 176.600 0.474 0.000 1.038 54 K CA 0.713 57.156 56.287 0.259 0.000 0.967 54 K CB -0.289 32.371 32.500 0.267 0.000 0.780 54 K HN 0.180 nan 8.250 nan 0.000 0.483 55 F N 1.542 121.554 119.950 0.102 0.000 2.727 55 F HA 0.156 4.683 4.527 -0.000 0.000 0.302 55 F C 0.373 176.211 175.800 0.064 0.000 1.097 55 F CA -0.705 57.297 58.000 0.004 0.000 1.330 55 F CB -0.336 38.550 39.000 -0.190 0.000 1.084 55 F HN -0.258 nan 8.300 nan 0.000 0.578 56 K N 0.558 121.124 120.400 0.278 0.000 2.466 56 K HA 0.249 4.569 4.320 -0.000 0.000 0.278 56 K C 1.237 177.918 176.600 0.134 0.000 1.048 56 K CA 1.064 57.464 56.287 0.189 0.000 1.088 56 K CB -0.078 32.502 32.500 0.132 0.000 0.884 56 K HN 0.401 nan 8.250 nan 0.000 0.478 57 G N 2.078 110.949 108.800 0.118 0.000 2.424 57 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.207 57 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.207 57 G C -0.277 174.661 174.900 0.064 0.000 1.061 57 G CA -0.730 44.415 45.100 0.075 0.000 0.657 57 G HN 0.363 nan 8.290 nan 0.000 0.508 58 L N 2.916 124.176 121.223 0.061 0.000 2.410 58 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 58 L C 1.728 178.657 176.870 0.099 0.000 1.152 58 L CA 1.747 56.596 54.840 0.014 0.000 0.855 58 L CB 0.390 42.379 42.059 -0.118 0.000 1.129 58 L HN 0.634 nan 8.230 nan 0.000 0.463 59 T N -2.616 111.982 114.554 0.073 0.000 3.057 59 T HA 0.072 4.422 4.350 -0.000 0.000 0.254 59 T C 0.771 175.516 174.700 0.075 0.000 0.965 59 T CA 0.285 62.447 62.100 0.103 0.000 0.978 59 T CB 0.297 69.201 68.868 0.059 0.000 1.169 59 T HN 0.540 nan 8.240 nan 0.000 0.489 60 T N -0.057 114.515 114.554 0.030 0.000 2.934 60 T HA 0.769 5.119 4.350 -0.000 0.000 0.283 60 T C 1.680 176.377 174.700 -0.004 0.000 1.005 60 T CA -0.177 61.931 62.100 0.014 0.000 1.041 60 T CB 1.526 70.394 68.868 0.000 0.000 1.042 60 T HN 0.252 nan 8.240 nan 0.000 0.505 61 A N 1.456 124.274 122.820 -0.004 0.000 1.948 61 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 61 A C 1.918 179.476 177.584 -0.044 0.000 1.177 61 A CA 2.007 54.031 52.037 -0.021 0.000 0.636 61 A CB -1.121 17.874 19.000 -0.009 0.000 0.815 61 A HN 0.906 nan 8.150 nan 0.000 0.449 62 D N -0.390 119.989 120.400 -0.035 0.000 2.117 62 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 62 D C 2.005 178.271 176.300 -0.056 0.000 0.987 62 D CA 1.494 55.470 54.000 -0.041 0.000 0.829 62 D CB -0.355 40.428 40.800 -0.029 0.000 0.961 62 D HN 0.670 nan 8.370 nan 0.000 0.460 63 E N 0.107 120.273 120.200 -0.057 0.000 2.051 63 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 63 E C 2.336 178.860 176.600 -0.127 0.000 0.991 63 E CA 0.519 56.875 56.400 -0.073 0.000 0.799 63 E CB -0.111 29.556 29.700 -0.056 0.000 0.748 63 E HN 0.258 nan 8.360 nan 0.000 0.449 64 L N 1.015 122.140 121.223 -0.164 0.000 1.994 64 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 64 L C 2.386 179.117 176.870 -0.231 0.000 1.071 64 L CA 1.398 56.069 54.840 -0.283 0.000 0.745 64 L CB -0.377 41.498 42.059 -0.306 0.000 0.892 64 L HN 0.029 nan 8.230 nan 0.000 0.431 65 K N 0.107 120.420 120.400 -0.144 0.000 2.280 65 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 65 K C 1.838 178.386 176.600 -0.087 0.000 1.047 65 K CA 1.085 57.311 56.287 -0.103 0.000 0.942 65 K CB -0.028 32.432 32.500 -0.067 0.000 0.739 65 K HN 0.312 nan 8.250 nan 0.000 0.457 66 K N 0.369 120.715 120.400 -0.090 0.000 2.393 66 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 66 K C 0.564 177.120 176.600 -0.072 0.000 1.026 66 K CA -0.073 56.173 56.287 -0.068 0.000 1.064 66 K CB 0.621 33.088 32.500 -0.056 0.000 0.833 66 K HN -0.110 nan 8.250 nan 0.000 0.521 67 S N 0.564 116.197 115.700 -0.111 0.000 2.474 67 S HA 0.270 4.740 4.470 -0.000 0.000 0.276 67 S C 1.071 175.635 174.600 -0.061 0.000 1.227 67 S CA -0.459 57.676 58.200 -0.109 0.000 1.050 67 S CB 1.176 64.253 63.200 -0.205 0.000 0.939 67 S HN 0.310 nan 8.310 nan 0.000 0.490 68 A N 4.653 127.466 122.820 -0.012 0.000 1.972 68 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 68 A C 1.776 179.429 177.584 0.116 0.000 1.169 68 A CA 1.616 53.675 52.037 0.038 0.000 0.635 68 A CB -0.517 18.494 19.000 0.017 0.000 0.810 68 A HN 0.844 nan 8.150 nan 0.000 0.446 69 D N -0.184 120.278 120.400 0.103 0.000 2.117 69 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 69 D C 2.096 178.551 176.300 0.258 0.000 0.987 69 D CA 1.483 55.615 54.000 0.220 0.000 0.829 69 D CB -0.410 40.521 40.800 0.218 0.000 0.961 69 D HN 0.238 nan 8.370 nan 0.000 0.460 70 V N 0.967 120.853 119.914 -0.046 0.000 2.343 70 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 70 V C 2.511 178.643 176.094 0.062 0.000 1.051 70 V CA 1.481 63.650 62.300 -0.218 0.000 1.036 70 V CB -0.374 31.084 31.823 -0.607 0.000 0.654 70 V HN 0.104 nan 8.190 nan 0.000 0.451 71 R N -1.203 119.344 120.500 0.079 0.000 2.081 71 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 71 R C 2.261 178.747 176.300 0.310 0.000 1.131 71 R CA 2.062 58.253 56.100 0.151 0.000 0.960 71 R CB -0.374 29.993 30.300 0.113 0.000 0.856 71 R HN 0.733 nan 8.270 nan 0.000 0.436 72 W N 0.699 122.072 121.300 0.123 0.000 2.381 72 W HA -0.237 4.423 4.660 -0.000 0.000 0.301 72 W C 1.866 178.520 176.519 0.224 0.000 1.205 72 W CA 1.438 58.872 57.345 0.148 0.000 1.285 72 W CB -0.219 29.307 29.460 0.109 0.000 1.133 72 W HN 0.301 nan 8.180 nan 0.000 0.521 73 H N -0.082 119.035 119.070 0.079 0.000 2.357 73 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 73 H C 2.378 177.717 175.328 0.020 0.000 1.082 73 H CA 1.617 57.654 56.048 -0.020 0.000 1.342 73 H CB -0.047 29.854 29.762 0.232 0.000 1.389 73 H HN 0.131 nan 8.280 nan 0.000 0.511 74 A N 0.855 123.805 122.820 0.216 0.000 1.902 74 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 74 A C 2.139 179.816 177.584 0.155 0.000 1.181 74 A CA 1.826 53.948 52.037 0.142 0.000 0.623 74 A CB -0.414 18.660 19.000 0.123 0.000 0.818 74 A HN 0.600 nan 8.150 nan 0.000 0.443 75 E N -0.704 119.601 120.200 0.175 0.000 2.150 75 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 75 E C 2.295 178.921 176.600 0.044 0.000 0.985 75 E CA 1.129 57.664 56.400 0.225 0.000 0.814 75 E CB -0.099 29.834 29.700 0.387 0.000 0.752 75 E HN 0.540 nan 8.360 nan 0.000 0.466 76 R N 0.318 120.721 120.500 -0.161 0.000 2.073 76 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 76 R C 2.302 178.586 176.300 -0.025 0.000 1.120 76 R CA 0.969 56.935 56.100 -0.224 0.000 0.967 76 R CB -0.169 29.864 30.300 -0.444 0.000 0.862 76 R HN 0.157 nan 8.270 nan 0.000 0.436 77 I N 0.127 120.736 120.570 0.065 0.000 2.142 77 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 77 I C 2.206 178.396 176.117 0.122 0.000 1.078 77 I CA 1.074 62.439 61.300 0.107 0.000 1.343 77 I CB -0.267 37.806 38.000 0.122 0.000 1.046 77 I HN 0.122 nan 8.210 nan 0.000 0.405 78 I N 1.258 121.931 120.570 0.173 0.000 2.264 78 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 78 I C 2.154 178.441 176.117 0.283 0.000 1.111 78 I CA 1.770 63.241 61.300 0.285 0.000 1.382 78 I CB -0.577 37.615 38.000 0.321 0.000 1.060 78 I HN 0.234 nan 8.210 nan 0.000 0.418 79 N N 0.199 118.982 118.700 0.137 0.000 2.331 79 N HA -0.031 4.709 4.740 -0.000 0.000 0.180 79 N C 1.819 177.340 175.510 0.018 0.000 1.019 79 N CA 1.099 54.190 53.050 0.069 0.000 0.881 79 N CB -0.008 38.465 38.487 -0.023 0.000 0.972 79 N HN 0.468 nan 8.380 nan 0.000 0.435 80 A N 0.692 123.522 122.820 0.016 0.000 1.930 80 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 80 A C 2.435 179.973 177.584 -0.077 0.000 1.175 80 A CA 0.926 52.948 52.037 -0.025 0.000 0.627 80 A CB -0.516 18.481 19.000 -0.005 0.000 0.815 80 A HN 0.075 nan 8.150 nan 0.000 0.443 81 V N 0.519 120.400 119.914 -0.056 0.000 2.358 81 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 81 V C 2.315 178.198 176.094 -0.350 0.000 1.047 81 V CA 2.374 64.557 62.300 -0.195 0.000 1.035 81 V CB -0.802 30.954 31.823 -0.111 0.000 0.658 81 V HN 0.721 nan 8.190 nan 0.000 0.452 82 D N 0.267 120.585 120.400 -0.136 0.000 2.123 82 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 82 D C 1.748 177.889 176.300 -0.264 0.000 0.992 82 D CA 1.481 55.360 54.000 -0.202 0.000 0.833 82 D CB -0.121 40.543 40.800 -0.227 0.000 0.954 82 D HN 0.390 nan 8.370 nan 0.000 0.455 83 D N -0.270 120.020 120.400 -0.183 0.000 2.144 83 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 83 D C 1.987 178.181 176.300 -0.176 0.000 0.984 83 D CA 1.310 55.222 54.000 -0.148 0.000 0.834 83 D CB -0.464 40.277 40.800 -0.099 0.000 0.955 83 D HN 0.349 nan 8.370 nan 0.000 0.465 84 A N 0.591 123.277 122.820 -0.223 0.000 1.873 84 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 84 A C 2.547 179.967 177.584 -0.273 0.000 1.186 84 A CA 1.136 53.030 52.037 -0.239 0.000 0.616 84 A CB -0.741 18.095 19.000 -0.274 0.000 0.823 84 A HN 0.135 nan 8.150 nan 0.000 0.442 85 V N -0.036 119.647 119.914 -0.385 0.000 2.287 85 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 85 V C 3.005 178.968 176.094 -0.218 0.000 1.053 85 V CA 2.008 64.079 62.300 -0.381 0.000 1.027 85 V CB -1.202 30.227 31.823 -0.656 0.000 0.646 85 V HN 0.604 nan 8.190 nan 0.000 0.447 86 A N -0.864 121.844 122.820 -0.187 0.000 2.067 86 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 86 A C 2.179 179.709 177.584 -0.090 0.000 1.158 86 A CA 1.777 53.750 52.037 -0.108 0.000 0.661 86 A CB -0.313 18.631 19.000 -0.093 0.000 0.801 86 A HN 0.513 nan 8.150 nan 0.000 0.452 87 S N -0.677 114.957 115.700 -0.111 0.000 2.572 87 S HA 0.206 4.676 4.470 -0.000 0.000 0.228 87 S C 1.347 175.892 174.600 -0.091 0.000 0.963 87 S CA -0.213 57.933 58.200 -0.090 0.000 0.939 87 S CB -0.162 62.984 63.200 -0.091 0.000 0.804 87 S HN 0.550 nan 8.310 nan 0.000 0.480 88 M N 1.347 120.886 119.600 -0.102 0.000 2.195 88 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 88 M C 0.964 177.224 176.300 -0.067 0.000 1.066 88 M CA 1.324 56.568 55.300 -0.094 0.000 1.089 88 M CB -0.342 32.202 32.600 -0.094 0.000 1.377 88 M HN 0.182 nan 8.290 nan 0.000 0.411 89 D N -0.406 119.962 120.400 -0.053 0.000 2.323 89 D HA -0.035 4.605 4.640 -0.000 0.000 0.209 89 D C 0.247 176.523 176.300 -0.040 0.000 0.973 89 D CA 0.856 54.832 54.000 -0.040 0.000 0.874 89 D CB 0.005 40.788 40.800 -0.029 0.000 0.930 89 D HN 0.230 nan 8.370 nan 0.000 0.521 90 D N 0.255 120.627 120.400 -0.047 0.000 2.456 90 D HA 0.042 4.682 4.640 -0.000 0.000 0.287 90 D C 1.025 177.294 176.300 -0.052 0.000 1.186 90 D CA -0.146 53.828 54.000 -0.043 0.000 0.916 90 D CB 0.592 41.369 40.800 -0.039 0.000 1.029 90 D HN -0.272 nan 8.370 nan 0.000 0.498 91 T N 0.945 115.467 114.554 -0.053 0.000 2.849 91 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 91 T C 1.447 176.113 174.700 -0.056 0.000 1.066 91 T CA 1.682 63.746 62.100 -0.060 0.000 1.130 91 T CB 0.110 68.945 68.868 -0.056 0.000 0.864 91 T HN 0.501 nan 8.240 nan 0.000 0.481 92 E N 0.137 120.309 120.200 -0.046 0.000 2.047 92 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 92 E C 2.294 178.867 176.600 -0.045 0.000 0.987 92 E CA 1.114 57.489 56.400 -0.042 0.000 0.799 92 E CB -0.157 29.523 29.700 -0.034 0.000 0.752 92 E HN 0.447 nan 8.360 nan 0.000 0.449 93 K N 0.357 120.730 120.400 -0.045 0.000 2.057 93 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 93 K C 2.340 178.906 176.600 -0.057 0.000 1.050 93 K CA 1.407 57.667 56.287 -0.046 0.000 0.935 93 K CB -0.176 32.299 32.500 -0.042 0.000 0.715 93 K HN 0.204 nan 8.250 nan 0.000 0.439 94 M N 0.612 120.171 119.600 -0.069 0.000 2.108 94 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 94 M C 1.867 178.116 176.300 -0.084 0.000 1.066 94 M CA 1.837 57.085 55.300 -0.086 0.000 1.107 94 M CB -0.052 32.487 32.600 -0.101 0.000 1.356 94 M HN 0.119 nan 8.290 nan 0.000 0.406 95 S N 0.706 116.361 115.700 -0.074 0.000 2.348 95 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 95 S C 1.798 176.361 174.600 -0.063 0.000 1.033 95 S CA 1.746 59.903 58.200 -0.071 0.000 1.010 95 S CB -0.349 62.815 63.200 -0.060 0.000 0.891 95 S HN 0.529 nan 8.310 nan 0.000 0.442 96 M N 1.018 120.587 119.600 -0.053 0.000 2.073 96 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 96 M C 2.358 178.630 176.300 -0.046 0.000 1.070 96 M CA 1.614 56.886 55.300 -0.045 0.000 1.103 96 M CB -0.481 32.096 32.600 -0.038 0.000 1.321 96 M HN 0.189 nan 8.290 nan 0.000 0.405 97 K N 0.591 120.962 120.400 -0.049 0.000 2.057 97 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 97 K C 1.786 178.354 176.600 -0.052 0.000 1.049 97 K CA 1.213 57.472 56.287 -0.046 0.000 0.931 97 K CB -0.100 32.370 32.500 -0.050 0.000 0.714 97 K HN 0.273 nan 8.250 nan 0.000 0.440 98 L N 0.025 121.204 121.223 -0.073 0.000 2.156 98 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 98 L C 2.452 179.271 176.870 -0.084 0.000 1.095 98 L CA 0.832 55.615 54.840 -0.094 0.000 0.770 98 L CB -0.226 41.756 42.059 -0.128 0.000 0.914 98 L HN 0.131 nan 8.230 nan 0.000 0.439 99 R N 0.002 120.460 120.500 -0.069 0.000 2.075 99 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 99 R C 2.033 178.303 176.300 -0.051 0.000 1.126 99 R CA 1.712 57.777 56.100 -0.059 0.000 0.963 99 R CB -0.386 29.882 30.300 -0.052 0.000 0.858 99 R HN 0.355 nan 8.270 nan 0.000 0.435 100 N N 0.636 119.310 118.700 -0.044 0.000 2.120 100 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 100 N C 1.655 177.149 175.510 -0.025 0.000 1.024 100 N CA 0.838 53.865 53.050 -0.038 0.000 0.852 100 N CB -0.073 38.397 38.487 -0.030 0.000 1.003 100 N HN 0.021 nan 8.380 nan 0.000 0.424 101 L N 0.169 121.392 121.223 0.000 0.000 2.083 101 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 101 L C 2.387 179.340 176.870 0.138 0.000 1.083 101 L CA 1.457 56.346 54.840 0.082 0.000 0.752 101 L CB -1.258 40.841 42.059 0.066 0.000 0.899 101 L HN 0.220 nan 8.230 nan 0.000 0.433 102 S N -0.774 114.932 115.700 0.011 0.000 2.359 102 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 102 S C 2.104 176.692 174.600 -0.020 0.000 1.035 102 S CA 1.356 59.562 58.200 0.010 0.000 1.018 102 S CB -0.787 62.395 63.200 -0.030 0.000 0.876 102 S HN 0.615 nan 8.310 nan 0.000 0.448 103 G N 1.183 109.936 108.800 -0.078 0.000 2.440 103 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 103 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 103 G C 1.538 176.312 174.900 -0.210 0.000 1.154 103 G CA 0.950 45.962 45.100 -0.147 0.000 0.767 103 G HN 0.569 nan 8.290 nan 0.000 0.552 104 K N -0.526 119.741 120.400 -0.221 0.000 2.057 104 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 104 K C 2.282 178.435 176.600 -0.745 0.000 1.049 104 K CA 1.349 57.312 56.287 -0.541 0.000 0.931 104 K CB -0.269 31.896 32.500 -0.557 0.000 0.714 104 K HN 0.400 nan 8.250 nan 0.000 0.440 105 H N -0.021 118.896 119.070 -0.253 0.000 2.389 105 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 105 H C 1.945 177.265 175.328 -0.013 0.000 1.081 105 H CA 1.583 57.699 56.048 0.113 0.000 1.345 105 H CB -0.029 30.022 29.762 0.482 0.000 1.393 105 H HN 0.275 nan 8.280 nan 0.000 0.520 106 A N 0.766 123.468 122.820 -0.198 0.000 1.874 106 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 106 A C 1.962 179.384 177.584 -0.270 0.000 1.189 106 A CA 1.383 53.103 52.037 -0.527 0.000 0.615 106 A CB -0.022 18.373 19.000 -1.007 0.000 0.830 106 A HN 0.327 nan 8.150 nan 0.000 0.443 107 K N -0.451 119.793 120.400 -0.259 0.000 2.166 107 K HA 0.093 4.413 4.320 -0.000 0.000 0.201 107 K C 2.043 178.536 176.600 -0.180 0.000 1.052 107 K CA 1.368 57.539 56.287 -0.193 0.000 0.969 107 K CB 0.029 32.418 32.500 -0.186 0.000 0.761 107 K HN 0.379 nan 8.250 nan 0.000 0.459 108 S N 0.360 115.876 115.700 -0.306 0.000 2.510 108 S HA 0.090 4.560 4.470 -0.000 0.000 0.230 108 S C 1.571 176.116 174.600 -0.092 0.000 1.066 108 S CA 0.278 58.312 58.200 -0.275 0.000 0.941 108 S CB -0.074 62.844 63.200 -0.471 0.000 0.829 108 S HN 0.079 nan 8.310 nan 0.000 0.530 109 F N 1.662 121.574 119.950 -0.063 0.000 2.367 109 F HA 0.237 4.764 4.527 -0.000 0.000 0.298 109 F C 1.043 176.860 175.800 0.029 0.000 1.094 109 F CA -0.062 57.905 58.000 -0.056 0.000 1.409 109 F CB -1.300 37.607 39.000 -0.155 0.000 1.064 109 F HN 0.156 nan 8.300 nan 0.000 0.528 110 Q N 0.293 120.207 119.800 0.189 0.000 2.463 110 Q HA -0.140 4.200 4.340 -0.000 0.000 0.299 110 Q C -0.376 175.767 176.000 0.239 0.000 1.353 110 Q CA 0.366 56.284 55.803 0.192 0.000 0.828 110 Q CB -2.135 26.707 28.738 0.174 0.000 1.157 110 Q HN 0.338 nan 8.270 nan 0.000 0.436 111 V N -2.707 117.320 119.914 0.188 0.000 2.644 111 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 111 V C 0.414 176.307 176.094 -0.336 0.000 1.053 111 V CA -0.811 61.378 62.300 -0.185 0.000 0.987 111 V CB 1.996 33.743 31.823 -0.126 0.000 1.006 111 V HN 0.187 nan 8.190 nan 0.000 0.472 112 D N 5.732 125.610 120.400 -0.871 0.000 2.401 112 D HA 0.194 4.834 4.640 -0.000 0.000 0.254 112 D C -1.292 174.605 176.300 -0.672 0.000 1.192 112 D CA -1.577 52.101 54.000 -0.537 0.000 0.885 112 D CB 1.950 42.508 40.800 -0.403 0.000 1.147 112 D HN 0.557 nan 8.370 nan 0.000 0.478 113 P HA -0.150 nan 4.420 nan 0.000 0.225 113 P C 0.919 177.802 177.300 -0.695 0.000 1.148 113 P CA 0.821 63.343 63.100 -0.964 0.000 0.779 113 P CB 0.114 31.183 31.700 -1.051 0.000 0.780 114 E N -0.496 119.339 120.200 -0.609 0.000 2.268 114 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 114 E C 1.110 177.400 176.600 -0.516 0.000 0.995 114 E CA 0.895 56.976 56.400 -0.532 0.000 0.836 114 E CB -0.974 28.367 29.700 -0.599 0.000 0.763 114 E HN 0.238 nan 8.360 nan 0.000 0.491 115 Y N -0.438 119.664 120.300 -0.331 0.000 2.544 115 Y HA 0.076 4.626 4.550 -0.000 0.000 0.286 115 Y C 1.385 177.190 175.900 -0.157 0.000 1.141 115 Y CA 0.066 58.071 58.100 -0.159 0.000 1.299 115 Y CB -0.178 38.253 38.460 -0.049 0.000 1.030 115 Y HN -0.002 nan 8.280 nan 0.000 0.543 116 F N 1.238 121.170 119.950 -0.029 0.000 2.069 116 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 116 F C 2.319 178.072 175.800 -0.079 0.000 1.113 116 F CA 1.662 59.603 58.000 -0.099 0.000 1.214 116 F CB -0.965 37.945 39.000 -0.151 0.000 0.978 116 F HN 0.104 nan 8.300 nan 0.000 0.474 117 K N -0.007 120.473 120.400 0.133 0.000 2.283 117 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 117 K C 1.755 178.409 176.600 0.090 0.000 1.048 117 K CA 1.538 57.870 56.287 0.074 0.000 0.948 117 K CB -0.825 31.698 32.500 0.038 0.000 0.742 117 K HN 0.190 nan 8.250 nan 0.000 0.458 118 V N 1.578 121.574 119.914 0.136 0.000 2.323 118 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 118 V C 2.258 178.468 176.094 0.194 0.000 1.041 118 V CA 1.302 63.740 62.300 0.230 0.000 1.025 118 V CB -0.489 31.597 31.823 0.439 0.000 0.656 118 V HN 0.283 nan 8.190 nan 0.000 0.451 119 L N 1.149 122.349 121.223 -0.039 0.000 2.056 119 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 119 L C 2.452 179.305 176.870 -0.028 0.000 1.078 119 L CA 2.260 56.930 54.840 -0.283 0.000 0.749 119 L CB -1.065 40.591 42.059 -0.673 0.000 0.901 119 L HN 0.209 nan 8.230 nan 0.000 0.433 120 A N -0.303 122.524 122.820 0.012 0.000 1.940 120 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 120 A C 2.471 180.115 177.584 0.100 0.000 1.176 120 A CA 1.931 53.995 52.037 0.045 0.000 0.631 120 A CB -1.176 17.832 19.000 0.013 0.000 0.814 120 A HN 0.595 nan 8.150 nan 0.000 0.446 121 A N -0.551 122.333 122.820 0.105 0.000 1.902 121 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 121 A C 2.224 179.895 177.584 0.146 0.000 1.181 121 A CA 1.861 53.973 52.037 0.125 0.000 0.623 121 A CB -0.944 18.129 19.000 0.121 0.000 0.818 121 A HN 0.438 nan 8.150 nan 0.000 0.443 122 V N 0.331 120.339 119.914 0.158 0.000 2.343 122 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 122 V C 2.411 178.604 176.094 0.164 0.000 1.051 122 V CA 1.969 64.368 62.300 0.165 0.000 1.036 122 V CB -0.759 31.187 31.823 0.204 0.000 0.654 122 V HN 0.572 nan 8.190 nan 0.000 0.451 123 I N 0.611 121.293 120.570 0.186 0.000 2.179 123 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 123 I C 2.723 179.025 176.117 0.309 0.000 1.088 123 I CA 1.557 63.010 61.300 0.255 0.000 1.357 123 I CB -0.681 37.494 38.000 0.292 0.000 1.051 123 I HN 0.291 nan 8.210 nan 0.000 0.409 124 A N 0.484 123.512 122.820 0.348 0.000 1.877 124 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 124 A C 1.991 179.657 177.584 0.137 0.000 1.186 124 A CA 2.416 54.682 52.037 0.382 0.000 0.620 124 A CB -0.886 18.340 19.000 0.376 0.000 0.822 124 A HN 0.438 nan 8.150 nan 0.000 0.443 125 D N -1.319 119.156 120.400 0.125 0.000 2.123 125 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 125 D C 1.957 178.280 176.300 0.040 0.000 0.992 125 D CA 1.949 55.995 54.000 0.075 0.000 0.833 125 D CB 0.016 40.867 40.800 0.085 0.000 0.954 125 D HN 0.413 nan 8.370 nan 0.000 0.455 126 T N -1.038 113.547 114.554 0.052 0.000 2.770 126 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 126 T C 2.051 176.732 174.700 -0.032 0.000 1.039 126 T CA 0.939 63.055 62.100 0.025 0.000 1.142 126 T CB -0.230 68.673 68.868 0.057 0.000 0.868 126 T HN -0.029 nan 8.240 nan 0.000 0.435 127 V N 0.896 120.762 119.914 -0.081 0.000 2.270 127 V HA 0.204 4.324 4.120 -0.000 0.000 0.245 127 V C 1.279 177.212 176.094 -0.269 0.000 1.043 127 V CA 1.348 63.516 62.300 -0.221 0.000 1.014 127 V CB -0.567 30.978 31.823 -0.463 0.000 0.645 127 V HN 0.552 nan 8.190 nan 0.000 0.447 128 A N -0.525 122.113 122.820 -0.302 0.000 3.044 128 A HA 0.709 5.029 4.320 -0.000 0.000 0.289 128 A C -0.117 177.424 177.584 -0.072 0.000 1.236 128 A CA 0.078 52.010 52.037 -0.177 0.000 0.871 128 A CB -0.089 18.787 19.000 -0.207 0.000 1.424 128 A HN 0.585 nan 8.150 nan 0.000 0.564 129 A N 0.284 123.088 122.820 -0.027 0.000 2.546 129 A HA 0.493 4.813 4.320 -0.000 0.000 0.243 129 A C 1.739 179.340 177.584 0.028 0.000 1.063 129 A CA 1.273 53.322 52.037 0.019 0.000 0.757 129 A CB -0.274 18.739 19.000 0.022 0.000 0.991 129 A HN 2.635 nan 8.150 nan 0.000 0.503 130 G N 1.919 110.748 108.800 0.049 0.000 2.268 130 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.240 130 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.240 130 G C 0.169 175.102 174.900 0.055 0.000 1.010 130 G CA 0.563 45.691 45.100 0.046 0.000 0.618 130 G HN 1.124 nan 8.290 nan 0.000 0.516 131 D N 1.122 121.562 120.400 0.066 0.000 2.382 131 D HA 0.622 5.262 4.640 -0.000 0.000 0.259 131 D C 1.548 177.913 176.300 0.109 0.000 1.224 131 D CA 0.990 55.041 54.000 0.084 0.000 0.894 131 D CB 0.817 41.673 40.800 0.093 0.000 1.127 131 D HN 0.542 nan 8.370 nan 0.000 0.487 132 A N 3.512 126.378 122.820 0.076 0.000 1.969 132 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 132 A C 2.078 179.700 177.584 0.063 0.000 1.169 132 A CA 1.505 53.579 52.037 0.061 0.000 0.635 132 A CB -0.729 18.294 19.000 0.038 0.000 0.810 132 A HN 0.667 nan 8.150 nan 0.000 0.445 133 G N -1.268 107.579 108.800 0.079 0.000 2.421 133 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 133 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 133 G C 1.431 176.380 174.900 0.082 0.000 1.171 133 G CA 1.092 46.233 45.100 0.068 0.000 0.775 133 G HN 0.434 nan 8.290 nan 0.000 0.543 134 F N 1.463 121.412 119.950 -0.003 0.000 2.171 134 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 134 F C 2.715 178.506 175.800 -0.016 0.000 1.090 134 F CA 1.646 59.641 58.000 -0.008 0.000 1.293 134 F CB 0.010 39.025 39.000 0.024 0.000 1.013 134 F HN 0.206 nan 8.300 nan 0.000 0.486 135 E N -0.146 120.120 120.200 0.110 0.000 2.110 135 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 135 E C 2.194 178.759 176.600 -0.058 0.000 0.988 135 E CA 1.097 57.515 56.400 0.031 0.000 0.804 135 E CB -0.176 29.558 29.700 0.058 0.000 0.745 135 E HN 0.386 nan 8.360 nan 0.000 0.458 136 K N 0.952 121.316 120.400 -0.059 0.000 2.057 136 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 136 K C 2.260 178.772 176.600 -0.146 0.000 1.050 136 K CA 0.613 56.852 56.287 -0.080 0.000 0.935 136 K CB -0.049 32.418 32.500 -0.055 0.000 0.715 136 K HN 0.116 nan 8.250 nan 0.000 0.439 137 L N 0.717 121.804 121.223 -0.226 0.000 2.017 137 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 137 L C 2.302 178.965 176.870 -0.345 0.000 1.073 137 L CA 1.360 56.007 54.840 -0.322 0.000 0.745 137 L CB -0.270 41.498 42.059 -0.484 0.000 0.894 137 L HN 0.376 nan 8.230 nan 0.000 0.432 138 M N -0.812 118.558 119.600 -0.383 0.000 2.159 138 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 138 M C 2.396 178.590 176.300 -0.176 0.000 1.063 138 M CA 1.394 56.524 55.300 -0.284 0.000 1.110 138 M CB -1.257 31.221 32.600 -0.204 0.000 1.374 138 M HN 0.196 nan 8.290 nan 0.000 0.411 139 S N 0.374 115.990 115.700 -0.139 0.000 2.368 139 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 139 S C 1.954 176.485 174.600 -0.115 0.000 1.029 139 S CA 1.117 59.257 58.200 -0.100 0.000 0.988 139 S CB -0.195 62.961 63.200 -0.073 0.000 0.838 139 S HN 0.450 nan 8.310 nan 0.000 0.462 140 M N 0.702 120.221 119.600 -0.136 0.000 2.117 140 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 140 M C 1.962 178.169 176.300 -0.155 0.000 1.065 140 M CA 1.484 56.703 55.300 -0.134 0.000 1.114 140 M CB -0.592 31.922 32.600 -0.143 0.000 1.361 140 M HN 0.270 nan 8.290 nan 0.000 0.408 141 I N -0.516 119.941 120.570 -0.188 0.000 2.179 141 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 141 I C 2.441 178.421 176.117 -0.228 0.000 1.088 141 I CA 1.119 62.291 61.300 -0.213 0.000 1.357 141 I CB -0.431 37.428 38.000 -0.236 0.000 1.051 141 I HN 0.410 nan 8.210 nan 0.000 0.409 142 C N 0.717 119.903 119.300 -0.189 0.000 2.425 142 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 142 C C 2.720 177.617 174.990 -0.155 0.000 1.280 142 C CA 0.452 59.364 59.018 -0.176 0.000 1.744 142 C CB -0.850 26.847 27.740 -0.072 0.000 1.989 142 C HN 0.432 nan 8.230 nan 0.000 0.491 143 I N 0.598 121.098 120.570 -0.118 0.000 2.226 143 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 143 I C 2.379 178.437 176.117 -0.098 0.000 1.100 143 I CA 1.580 62.827 61.300 -0.088 0.000 1.374 143 I CB -0.374 37.582 38.000 -0.074 0.000 1.057 143 I HN 0.327 nan 8.210 nan 0.000 0.413 144 L N -0.027 121.117 121.223 -0.131 0.000 2.093 144 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 144 L C 2.391 179.164 176.870 -0.163 0.000 1.085 144 L CA 1.032 55.796 54.840 -0.128 0.000 0.755 144 L CB -0.341 41.637 42.059 -0.135 0.000 0.904 144 L HN 0.260 nan 8.230 nan 0.000 0.435 145 L N -0.624 120.426 121.223 -0.289 0.000 2.362 145 L HA -0.135 4.205 4.340 -0.000 0.000 0.219 145 L C 2.351 179.086 176.870 -0.224 0.000 1.134 145 L CA 0.899 55.453 54.840 -0.476 0.000 0.807 145 L CB -0.268 41.130 42.059 -1.101 0.000 0.927 145 L HN 0.222 nan 8.230 nan 0.000 0.447 146 R N -1.027 119.435 120.500 -0.063 0.000 2.312 146 R HA 0.017 4.357 4.340 -0.000 0.000 0.205 146 R C 2.405 178.826 176.300 0.202 0.000 0.904 146 R CA 0.739 56.928 56.100 0.150 0.000 1.052 146 R CB 0.144 30.465 30.300 0.034 0.000 1.014 146 R HN 0.371 nan 8.270 nan 0.000 0.503 147 S N 0.850 116.597 115.700 0.078 0.000 2.402 147 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 147 S C 1.969 176.605 174.600 0.059 0.000 1.030 147 S CA 1.269 59.498 58.200 0.047 0.000 1.003 147 S CB -0.051 63.145 63.200 -0.008 0.000 0.813 147 S HN 0.320 nan 8.310 nan 0.000 0.477 148 A N -0.514 122.342 122.820 0.060 0.000 2.251 148 A HA 0.422 4.742 4.320 -0.000 0.000 0.209 148 A C 0.406 177.940 177.584 -0.084 0.000 1.187 148 A CA -0.323 51.688 52.037 -0.043 0.000 0.823 148 A CB -0.376 18.547 19.000 -0.128 0.000 0.846 148 A HN 0.528 nan 8.150 nan 0.000 0.486 149 Y N 0.000 120.308 120.300 0.013 0.000 2.660 149 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 149 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 149 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758