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 3n59_1_I DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 0.000 0.000 1.165 3 L CA 0.000 54.840 54.840 0.000 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 2.311 122.882 120.570 0.002 0.000 2.354 4 I HA 0.742 4.912 4.170 0.000 0.000 0.292 4 I C -0.077 176.041 176.117 0.002 0.000 0.989 4 I CA -1.383 59.916 61.300 -0.002 0.000 1.188 4 I CB 1.816 39.813 38.000 -0.005 0.000 1.342 4 I HN 0.388 nan 8.210 nan 0.000 0.457 5 V N 6.153 126.066 119.914 -0.002 0.000 2.459 5 V HA 0.331 4.451 4.120 0.000 0.000 0.295 5 V C -0.116 175.969 176.094 -0.015 0.000 1.029 5 V CA -0.793 61.510 62.300 0.005 0.000 0.874 5 V CB 1.684 33.518 31.823 0.017 0.000 0.985 5 V HN 0.641 nan 8.190 nan 0.000 0.438 6 N N 3.549 122.241 118.700 -0.013 0.000 2.437 6 N HA 0.354 5.094 4.740 0.000 0.000 0.259 6 N C -0.763 174.730 175.510 -0.029 0.000 0.983 6 N CA -0.226 52.798 53.050 -0.043 0.000 0.937 6 N CB 2.142 40.605 38.487 -0.040 0.000 1.122 6 N HN 0.381 nan 8.380 nan 0.000 0.499 7 V N 4.409 124.293 119.914 -0.051 0.000 2.348 7 V HA 0.397 4.517 4.120 0.000 0.000 0.270 7 V C 0.453 176.520 176.094 -0.046 0.000 1.037 7 V CA -0.491 61.804 62.300 -0.008 0.000 0.872 7 V CB 0.525 32.343 31.823 -0.009 0.000 1.002 7 V HN 0.469 nan 8.190 nan 0.000 0.464 8 I N 5.247 125.829 120.570 0.019 0.000 2.382 8 I HA 0.428 4.598 4.170 0.000 0.000 0.285 8 I C -0.311 175.873 176.117 0.111 0.000 1.007 8 I CA -0.362 60.960 61.300 0.038 0.000 1.142 8 I CB 1.403 39.463 38.000 0.099 0.000 1.289 8 I HN 0.492 nan 8.210 nan 0.000 0.453 9 N N 4.626 123.403 118.700 0.130 0.000 2.419 9 N HA 0.451 5.192 4.740 0.000 0.000 0.277 9 N C 0.156 175.750 175.510 0.140 0.000 1.006 9 N CA -0.154 52.989 53.050 0.154 0.000 0.923 9 N CB 2.331 40.937 38.487 0.199 0.000 1.140 9 N HN 0.740 nan 8.380 nan 0.000 0.488 10 G N 1.544 110.404 108.800 0.100 0.000 2.543 10 G HA2 0.379 4.339 3.960 0.000 0.000 0.267 10 G HA3 0.379 4.339 3.960 0.000 0.000 0.267 10 G C -2.560 172.371 174.900 0.053 0.000 1.406 10 G CA -1.181 43.964 45.100 0.075 0.000 1.048 10 G HN 0.286 nan 8.290 nan 0.000 0.548 11 P HA 0.034 nan 4.420 nan 0.000 0.263 11 P C 0.092 177.414 177.300 0.037 0.000 1.175 11 P CA 0.930 64.048 63.100 0.030 0.000 0.761 11 P CB 0.182 31.901 31.700 0.032 0.000 0.794 12 N N -0.103 118.611 118.700 0.024 0.000 2.955 12 N HA -0.227 4.513 4.740 0.000 0.000 0.230 12 N C 0.579 176.106 175.510 0.028 0.000 0.891 12 N CA 0.425 53.492 53.050 0.028 0.000 1.002 12 N CB -1.829 36.687 38.487 0.048 0.000 1.063 12 N HN 0.309 nan 8.380 nan 0.000 0.601 13 L N 0.193 121.431 121.223 0.025 0.000 2.395 13 L HA 0.083 4.424 4.340 0.000 0.000 0.218 13 L C 2.423 179.282 176.870 -0.019 0.000 1.130 13 L CA 1.156 56.025 54.840 0.049 0.000 0.826 13 L CB -0.127 41.990 42.059 0.097 0.000 0.941 13 L HN 0.414 nan 8.230 nan 0.000 0.451 14 G N -0.690 108.024 108.800 -0.144 0.000 2.598 14 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 14 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 14 G C 1.496 176.365 174.900 -0.052 0.000 1.131 14 G CA -0.022 44.944 45.100 -0.224 0.000 0.785 14 G HN 0.151 nan 8.290 nan 0.000 0.539 15 R N -0.095 120.401 120.500 -0.007 0.000 2.334 15 R HA 0.244 4.584 4.340 0.000 0.000 0.220 15 R C 0.459 176.783 176.300 0.040 0.000 0.917 15 R CA -0.381 55.730 56.100 0.018 0.000 1.073 15 R CB -0.413 29.899 30.300 0.020 0.000 1.056 15 R HN 0.315 nan 8.270 nan 0.000 0.506 16 L N 0.409 121.668 121.223 0.061 0.000 2.540 16 L HA -0.005 4.335 4.340 0.000 0.000 0.276 16 L C 1.524 178.425 176.870 0.052 0.000 1.212 16 L CA 1.080 55.961 54.840 0.068 0.000 0.893 16 L CB 0.374 42.488 42.059 0.092 0.000 1.138 16 L HN 0.473 nan 8.230 nan 0.000 0.491 17 G N 1.584 110.409 108.800 0.042 0.000 2.850 17 G HA2 -0.231 3.729 3.960 0.000 0.000 0.207 17 G HA3 -0.231 3.729 3.960 0.000 0.000 0.207 17 G C 0.491 175.407 174.900 0.027 0.000 1.302 17 G CA -0.096 45.023 45.100 0.031 0.000 0.832 17 G HN 0.454 nan 8.290 nan 0.000 0.543 26 G N 0.731 109.543 108.800 0.021 0.000 3.502 26 G HA2 0.423 4.383 3.960 0.000 0.000 0.267 26 G HA3 0.423 4.383 3.960 0.000 0.000 0.267 26 G C 0.252 175.162 174.900 0.016 0.000 1.090 26 G CA 0.793 45.904 45.100 0.019 0.000 0.795 26 G HN 0.568 nan 8.290 nan 0.000 0.535 27 T N 2.131 116.695 114.554 0.017 0.000 2.799 27 T HA 0.375 4.725 4.350 0.000 0.000 0.296 27 T C 0.983 175.690 174.700 0.012 0.000 0.947 27 T CA 0.033 62.137 62.100 0.008 0.000 1.141 27 T CB 1.127 69.997 68.868 0.003 0.000 0.891 27 T HN 0.339 nan 8.240 nan 0.000 0.533 28 T N 0.175 114.733 114.554 0.008 0.000 2.788 28 T HA 0.178 4.528 4.350 0.000 0.000 0.280 28 T C 1.277 175.990 174.700 0.021 0.000 0.984 28 T CA -0.707 61.409 62.100 0.028 0.000 0.972 28 T CB 0.763 69.647 68.868 0.027 0.000 1.039 28 T HN 0.679 nan 8.240 nan 0.000 0.530 29 H N 0.202 119.251 119.070 -0.035 0.000 2.389 29 H HA -0.088 4.468 4.556 0.000 0.000 0.299 29 H C 1.253 176.538 175.328 -0.071 0.000 1.081 29 H CA 1.936 57.949 56.048 -0.060 0.000 1.345 29 H CB -0.057 29.678 29.762 -0.044 0.000 1.393 29 H HN 0.658 nan 8.280 nan 0.000 0.520 30 D N 0.723 121.126 120.400 0.006 0.000 2.117 30 D HA -0.137 4.503 4.640 0.000 0.000 0.197 30 D C 2.072 178.312 176.300 -0.100 0.000 0.987 30 D CA 0.973 54.948 54.000 -0.042 0.000 0.829 30 D CB -0.184 40.618 40.800 0.004 0.000 0.961 30 D HN 0.592 nan 8.370 nan 0.000 0.460 31 E N 0.102 120.254 120.200 -0.080 0.000 2.110 31 E HA -0.153 4.197 4.350 0.000 0.000 0.193 31 E C 2.120 178.642 176.600 -0.130 0.000 0.988 31 E CA 0.246 56.597 56.400 -0.082 0.000 0.804 31 E CB -0.056 29.614 29.700 -0.049 0.000 0.745 31 E HN 0.107 nan 8.360 nan 0.000 0.458 32 L N 0.722 121.826 121.223 -0.199 0.000 2.017 32 L HA -0.165 4.175 4.340 0.000 0.000 0.208 32 L C 2.214 178.885 176.870 -0.332 0.000 1.073 32 L CA 1.423 56.088 54.840 -0.292 0.000 0.745 32 L CB -0.358 41.451 42.059 -0.416 0.000 0.894 32 L HN -0.067 nan 8.230 nan 0.000 0.432 33 V N 0.239 119.927 119.914 -0.378 0.000 2.343 33 V HA -0.304 3.816 4.120 0.000 0.000 0.247 33 V C 2.821 178.809 176.094 -0.176 0.000 1.051 33 V CA 1.636 63.760 62.300 -0.295 0.000 1.036 33 V CB -1.498 30.169 31.823 -0.260 0.000 0.654 33 V HN 0.630 nan 8.190 nan 0.000 0.451 34 A N -0.173 122.563 122.820 -0.140 0.000 1.877 34 A HA -0.170 4.150 4.320 0.000 0.000 0.216 34 A C 2.221 179.756 177.584 -0.082 0.000 1.186 34 A CA 1.898 53.880 52.037 -0.092 0.000 0.620 34 A CB -0.574 18.383 19.000 -0.070 0.000 0.822 34 A HN 0.494 nan 8.150 nan 0.000 0.443 35 L N -0.639 120.529 121.223 -0.092 0.000 2.083 35 L HA -0.165 4.175 4.340 0.000 0.000 0.209 35 L C 2.437 179.269 176.870 -0.063 0.000 1.083 35 L CA 1.153 55.953 54.840 -0.068 0.000 0.752 35 L CB -0.435 41.585 42.059 -0.064 0.000 0.899 35 L HN 0.386 nan 8.230 nan 0.000 0.433 36 I N -0.530 119.983 120.570 -0.096 0.000 2.315 36 I HA -0.252 3.918 4.170 0.000 0.000 0.248 36 I C 2.336 178.419 176.117 -0.056 0.000 1.117 36 I CA 1.270 62.524 61.300 -0.077 0.000 1.404 36 I CB -0.213 37.712 38.000 -0.126 0.000 1.071 36 I HN 0.258 nan 8.210 nan 0.000 0.419 37 E N 0.339 120.498 120.200 -0.068 0.000 2.107 37 E HA -0.191 4.160 4.350 0.000 0.000 0.191 37 E C 2.251 178.830 176.600 -0.036 0.000 0.982 37 E CA 0.693 57.062 56.400 -0.052 0.000 0.809 37 E CB 0.045 29.711 29.700 -0.058 0.000 0.756 37 E HN 0.235 nan 8.360 nan 0.000 0.459 38 R N 0.941 121.420 120.500 -0.035 0.000 2.083 38 R HA -0.170 4.170 4.340 0.000 0.000 0.237 38 R C 2.138 178.428 176.300 -0.016 0.000 1.137 38 R CA 1.536 57.621 56.100 -0.024 0.000 0.951 38 R CB -0.231 30.055 30.300 -0.023 0.000 0.851 38 R HN 0.024 nan 8.270 nan 0.000 0.434 39 E N -0.313 119.879 120.200 -0.014 0.000 2.106 39 E HA -0.062 4.288 4.350 0.000 0.000 0.192 39 E C 1.717 178.317 176.600 -0.001 0.000 0.984 39 E CA 1.342 57.741 56.400 -0.003 0.000 0.806 39 E CB -0.172 29.532 29.700 0.006 0.000 0.750 39 E HN 0.368 nan 8.360 nan 0.000 0.458 40 A N 0.681 123.496 122.820 -0.008 0.000 1.902 40 A HA -0.107 4.213 4.320 0.000 0.000 0.217 40 A C 2.408 179.987 177.584 -0.008 0.000 1.181 40 A CA 2.021 54.054 52.037 -0.007 0.000 0.623 40 A CB -0.975 18.015 19.000 -0.016 0.000 0.818 40 A HN 0.367 nan 8.150 nan 0.000 0.443 41 A N -0.839 121.974 122.820 -0.012 0.000 1.898 41 A HA 0.098 4.418 4.320 0.000 0.000 0.216 41 A C 2.154 179.733 177.584 -0.008 0.000 1.181 41 A CA 2.253 54.283 52.037 -0.011 0.000 0.620 41 A CB -1.038 17.953 19.000 -0.014 0.000 0.819 41 A HN 0.755 nan 8.150 nan 0.000 0.442 42 E N -0.246 119.950 120.200 -0.006 0.000 2.204 42 E HA 0.048 4.398 4.350 0.000 0.000 0.194 42 E C 1.710 178.309 176.600 -0.003 0.000 0.989 42 E CA 1.294 57.692 56.400 -0.004 0.000 0.824 42 E CB -0.722 28.976 29.700 -0.002 0.000 0.756 42 E HN 0.639 nan 8.360 nan 0.000 0.477 43 L N -1.024 120.198 121.223 -0.001 0.000 2.592 43 L HA 0.357 4.697 4.340 0.000 0.000 0.227 43 L C 1.733 178.600 176.870 -0.004 0.000 1.127 43 L CA 0.346 55.185 54.840 -0.001 0.000 0.884 43 L CB 0.424 42.486 42.059 0.006 0.000 1.065 43 L HN 0.490 nan 8.230 nan 0.000 0.457 44 G N 0.946 109.743 108.800 -0.006 0.000 2.198 44 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 44 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 44 G C -0.159 174.737 174.900 -0.007 0.000 1.042 44 G CA 0.124 45.219 45.100 -0.008 0.000 0.791 44 G HN 0.244 nan 8.290 nan 0.000 0.502 45 L N -1.695 119.525 121.223 -0.006 0.000 2.283 45 L HA 0.767 5.107 4.340 0.000 0.000 0.259 45 L C 0.263 177.128 176.870 -0.009 0.000 1.027 45 L CA -1.260 53.577 54.840 -0.005 0.000 0.828 45 L CB 2.076 44.135 42.059 0.001 0.000 1.380 45 L HN 0.028 nan 8.230 nan 0.000 0.425 46 K N 0.892 121.286 120.400 -0.010 0.000 2.394 46 K HA 0.704 5.024 4.320 0.000 0.000 0.260 46 K C -1.176 175.411 176.600 -0.022 0.000 0.967 46 K CA -0.401 55.875 56.287 -0.017 0.000 0.855 46 K CB 1.809 34.299 32.500 -0.017 0.000 1.101 46 K HN 0.697 nan 8.250 nan 0.000 0.433 47 A N 3.426 126.227 122.820 -0.031 0.000 2.271 47 A HA 0.448 4.768 4.320 0.000 0.000 0.317 47 A C -0.725 176.821 177.584 -0.064 0.000 1.245 47 A CA -0.649 51.364 52.037 -0.041 0.000 0.857 47 A CB 0.948 19.924 19.000 -0.039 0.000 1.175 47 A HN 0.457 nan 8.150 nan 0.000 0.512 48 V N 4.417 124.283 119.914 -0.080 0.000 2.277 48 V HA 0.241 4.361 4.120 0.000 0.000 0.269 48 V C -0.135 175.861 176.094 -0.163 0.000 1.036 48 V CA -0.434 61.794 62.300 -0.120 0.000 0.821 48 V CB 0.801 32.547 31.823 -0.128 0.000 1.052 48 V HN 0.595 nan 8.190 nan 0.000 0.462 49 V N 6.260 126.076 119.914 -0.163 0.000 2.383 49 V HA 0.562 4.682 4.120 0.000 0.000 0.275 49 V C 0.261 176.227 176.094 -0.214 0.000 1.036 49 V CA -0.487 61.706 62.300 -0.178 0.000 0.889 49 V CB 1.068 32.781 31.823 -0.183 0.000 0.985 49 V HN 0.817 nan 8.190 nan 0.000 0.459 50 R N 3.225 123.550 120.500 -0.292 0.000 2.651 50 R HA 0.557 4.897 4.340 0.000 0.000 0.278 50 R C -1.217 174.949 176.300 -0.223 0.000 1.010 50 R CA -0.754 55.081 56.100 -0.441 0.000 0.896 50 R CB 2.531 32.105 30.300 -1.210 0.000 1.211 50 R HN 0.635 nan 8.270 nan 0.000 0.456 51 Q N 1.536 121.325 119.800 -0.019 0.000 2.375 51 Q HA 0.552 4.892 4.340 0.000 0.000 0.271 51 Q C -1.610 174.562 176.000 0.285 0.000 1.074 51 Q CA -0.274 55.589 55.803 0.100 0.000 0.808 51 Q CB 2.590 31.197 28.738 -0.218 0.000 1.327 51 Q HN 0.608 nan 8.270 nan 0.000 0.441 52 S N 1.998 117.860 115.700 0.270 0.000 2.535 52 S HA 0.312 4.782 4.470 0.000 0.000 0.272 52 S C -0.876 173.754 174.600 0.050 0.000 1.149 52 S CA -0.484 57.803 58.200 0.147 0.000 0.888 52 S CB 1.021 64.256 63.200 0.058 0.000 1.110 52 S HN 0.596 nan 8.310 nan 0.000 0.463 53 D N 1.708 122.112 120.400 0.006 0.000 2.340 53 D HA 0.135 4.775 4.640 0.000 0.000 0.220 53 D C 0.284 176.569 176.300 -0.025 0.000 1.039 53 D CA 0.478 54.475 54.000 -0.005 0.000 0.866 53 D CB 0.472 41.267 40.800 -0.007 0.000 0.913 53 D HN 0.302 nan 8.370 nan 0.000 0.523 54 S N 0.476 116.143 115.700 -0.055 0.000 2.438 54 S HA 0.079 4.549 4.470 0.000 0.000 0.293 54 S C 1.127 175.664 174.600 -0.106 0.000 1.141 54 S CA -0.625 57.523 58.200 -0.087 0.000 1.080 54 S CB 1.774 64.899 63.200 -0.125 0.000 0.978 54 S HN 0.051 nan 8.310 nan 0.000 0.479 55 E N 4.515 124.668 120.200 -0.078 0.000 2.058 55 E HA -0.161 4.189 4.350 0.000 0.000 0.194 55 E C 1.990 178.519 176.600 -0.118 0.000 0.997 55 E CA 1.405 57.759 56.400 -0.078 0.000 0.801 55 E CB -0.270 29.398 29.700 -0.053 0.000 0.746 55 E HN 0.863 nan 8.360 nan 0.000 0.450 56 A N 0.699 123.446 122.820 -0.121 0.000 1.940 56 A HA -0.270 4.050 4.320 0.000 0.000 0.219 56 A C 2.125 179.570 177.584 -0.231 0.000 1.176 56 A CA 1.871 53.826 52.037 -0.136 0.000 0.631 56 A CB -0.638 18.299 19.000 -0.105 0.000 0.814 56 A HN 0.295 nan 8.150 nan 0.000 0.446 57 Q N 0.028 119.636 119.800 -0.321 0.000 2.079 57 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 57 Q C 1.880 177.436 176.000 -0.741 0.000 0.974 57 Q CA 1.648 57.084 55.803 -0.611 0.000 0.840 57 Q CB -0.510 27.813 28.738 -0.691 0.000 0.898 57 Q HN 0.681 nan 8.270 nan 0.000 0.430 58 L N -0.423 120.569 121.223 -0.384 0.000 2.046 58 L HA -0.177 4.163 4.340 0.000 0.000 0.208 58 L C 2.352 179.133 176.870 -0.149 0.000 1.077 58 L CA 0.953 55.723 54.840 -0.117 0.000 0.747 58 L CB -0.640 41.415 42.059 -0.007 0.000 0.896 58 L HN 0.247 nan 8.230 nan 0.000 0.432 59 L N -0.095 120.985 121.223 -0.239 0.000 2.042 59 L HA -0.272 4.068 4.340 0.000 0.000 0.210 59 L C 2.286 178.747 176.870 -0.682 0.000 1.076 59 L CA 1.574 56.173 54.840 -0.401 0.000 0.749 59 L CB -0.581 41.319 42.059 -0.264 0.000 0.893 59 L HN 0.316 nan 8.230 nan 0.000 0.432 60 D N -0.782 119.397 120.400 -0.368 0.000 2.117 60 D HA -0.215 4.425 4.640 0.000 0.000 0.198 60 D C 2.006 178.284 176.300 -0.037 0.000 0.982 60 D CA 1.130 55.032 54.000 -0.164 0.000 0.828 60 D CB -0.017 40.656 40.800 -0.213 0.000 0.967 60 D HN 0.197 nan 8.370 nan 0.000 0.464 61 W N 0.525 121.778 121.300 -0.080 0.000 2.388 61 W HA 0.031 4.691 4.660 0.000 0.000 0.294 61 W C 2.203 178.693 176.519 -0.048 0.000 1.212 61 W CA 0.285 57.605 57.345 -0.042 0.000 1.271 61 W CB -0.886 28.555 29.460 -0.032 0.000 1.126 61 W HN 0.140 nan 8.180 nan 0.000 0.535 62 I N -1.076 119.552 120.570 0.097 0.000 2.439 62 I HA -0.266 3.904 4.170 0.000 0.000 0.251 62 I C 2.146 178.301 176.117 0.063 0.000 1.139 62 I CA 1.242 62.561 61.300 0.032 0.000 1.438 62 I CB -0.623 37.349 38.000 -0.047 0.000 1.085 62 I HN -0.006 nan 8.210 nan 0.000 0.427 63 H N 0.231 119.347 119.070 0.076 0.000 2.353 63 H HA -0.178 4.378 4.556 0.000 0.000 0.300 63 H C 2.288 177.653 175.328 0.062 0.000 1.090 63 H CA 1.206 57.285 56.048 0.052 0.000 1.327 63 H CB 0.007 29.787 29.762 0.031 0.000 1.383 63 H HN 0.378 nan 8.280 nan 0.000 0.508 64 Q N 0.310 120.236 119.800 0.211 0.000 2.084 64 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 64 Q C 2.640 178.707 176.000 0.113 0.000 0.978 64 Q CA 1.095 56.990 55.803 0.153 0.000 0.844 64 Q CB -0.052 28.789 28.738 0.173 0.000 0.898 64 Q HN 0.482 nan 8.270 nan 0.000 0.426 65 A N 0.861 123.746 122.820 0.109 0.000 2.015 65 A HA -0.058 4.262 4.320 0.000 0.000 0.219 65 A C 2.226 179.853 177.584 0.072 0.000 1.163 65 A CA 1.401 53.484 52.037 0.076 0.000 0.646 65 A CB -0.576 18.464 19.000 0.067 0.000 0.806 65 A HN 0.390 nan 8.150 nan 0.000 0.448 66 A N 0.054 122.928 122.820 0.089 0.000 1.898 66 A HA -0.132 4.188 4.320 0.000 0.000 0.216 66 A C 1.774 179.397 177.584 0.066 0.000 1.181 66 A CA 1.720 53.805 52.037 0.080 0.000 0.620 66 A CB -0.451 18.612 19.000 0.105 0.000 0.819 66 A HN 0.423 nan 8.150 nan 0.000 0.442 67 D N 0.047 120.489 120.400 0.071 0.000 2.144 67 D HA 0.003 4.643 4.640 0.000 0.000 0.200 67 D C 1.976 178.302 176.300 0.043 0.000 0.978 67 D CA 1.495 55.526 54.000 0.052 0.000 0.833 67 D CB -0.268 40.564 40.800 0.054 0.000 0.961 67 D HN 0.421 nan 8.370 nan 0.000 0.470 68 A N 0.140 122.989 122.820 0.047 0.000 2.218 68 A HA 0.444 4.764 4.320 0.000 0.000 0.209 68 A C 1.296 178.900 177.584 0.033 0.000 1.168 68 A CA 0.987 53.046 52.037 0.037 0.000 0.804 68 A CB -0.107 18.915 19.000 0.038 0.000 0.834 68 A HN 0.216 nan 8.150 nan 0.000 0.482 69 A N -0.233 122.610 122.820 0.038 0.000 2.791 69 A HA -0.184 4.136 4.320 0.000 0.000 0.292 69 A C -0.066 177.538 177.584 0.034 0.000 1.487 69 A CA 1.235 53.293 52.037 0.035 0.000 0.760 69 A CB -2.311 16.707 19.000 0.030 0.000 1.031 69 A HN 0.667 nan 8.150 nan 0.000 0.503 70 E N 0.706 120.927 120.200 0.035 0.000 2.204 70 E HA 0.509 4.859 4.350 0.000 0.000 0.276 70 E C -2.256 174.365 176.600 0.036 0.000 0.974 70 E CA -2.193 54.226 56.400 0.031 0.000 0.815 70 E CB 1.275 30.990 29.700 0.025 0.000 1.119 70 E HN 0.434 nan 8.360 nan 0.000 0.393 71 P HA 0.017 nan 4.420 nan 0.000 0.269 71 P C -0.697 176.625 177.300 0.037 0.000 1.215 71 P CA -0.124 63.002 63.100 0.045 0.000 0.780 71 P CB 0.742 32.476 31.700 0.057 0.000 0.898 72 V N 3.580 123.517 119.914 0.037 0.000 2.588 72 V HA 0.372 4.492 4.120 0.000 0.000 0.304 72 V C 0.368 176.477 176.094 0.025 0.000 1.042 72 V CA -0.611 61.706 62.300 0.029 0.000 0.877 72 V CB 1.732 33.573 31.823 0.029 0.000 0.996 72 V HN 0.364 nan 8.190 nan 0.000 0.425 73 I N 5.600 126.187 120.570 0.029 0.000 2.330 73 I HA 0.434 4.604 4.170 0.000 0.000 0.289 73 I C -0.829 175.305 176.117 0.028 0.000 1.001 73 I CA -0.493 60.821 61.300 0.023 0.000 1.193 73 I CB 1.519 39.557 38.000 0.063 0.000 1.345 73 I HN 0.376 nan 8.210 nan 0.000 0.461 74 L N 7.816 129.027 121.223 -0.020 0.000 2.349 74 L HA 0.513 4.853 4.340 0.000 0.000 0.278 74 L C -0.754 176.060 176.870 -0.094 0.000 0.996 74 L CA -0.123 54.705 54.840 -0.020 0.000 0.825 74 L CB 1.288 43.335 42.059 -0.020 0.000 1.243 74 L HN 0.449 nan 8.230 nan 0.000 0.412 75 N N 3.812 122.486 118.700 -0.043 0.000 2.558 75 N HA 0.465 5.205 4.740 0.000 0.000 0.242 75 N C 0.141 175.613 175.510 -0.062 0.000 0.979 75 N CA 0.206 53.179 53.050 -0.128 0.000 0.931 75 N CB 1.871 40.347 38.487 -0.018 0.000 1.122 75 N HN 0.741 nan 8.380 nan 0.000 0.508 76 A N 2.266 125.014 122.820 -0.121 0.000 2.275 76 A HA 0.444 4.764 4.320 0.000 0.000 0.212 76 A C 1.321 178.890 177.584 -0.025 0.000 1.201 76 A CA 0.623 52.630 52.037 -0.050 0.000 0.843 76 A CB -0.714 18.252 19.000 -0.057 0.000 0.873 76 A HN 0.905 nan 8.150 nan 0.000 0.492 77 G N -0.525 108.258 108.800 -0.029 0.000 2.574 77 G HA2 -0.180 3.780 3.960 0.000 0.000 0.286 77 G HA3 -0.180 3.780 3.960 0.000 0.000 0.286 77 G C 1.308 176.243 174.900 0.058 0.000 1.212 77 G CA 0.264 45.392 45.100 0.047 0.000 0.979 77 G HN 1.278 nan 8.290 nan 0.000 0.557 78 G N -0.268 108.600 108.800 0.113 0.000 2.498 78 G HA2 0.142 4.102 3.960 0.000 0.000 0.219 78 G HA3 0.142 4.102 3.960 0.000 0.000 0.219 78 G C 1.838 176.804 174.900 0.110 0.000 1.119 78 G CA 1.282 46.495 45.100 0.187 0.000 0.766 78 G HN 0.719 nan 8.290 nan 0.000 0.552 79 L N 0.507 121.752 121.223 0.037 0.000 2.275 79 L HA -0.055 4.285 4.340 0.000 0.000 0.215 79 L C 3.018 179.887 176.870 -0.002 0.000 1.119 79 L CA 1.012 55.868 54.840 0.027 0.000 0.790 79 L CB -0.749 41.316 42.059 0.010 0.000 0.919 79 L HN 0.142 nan 8.230 nan 0.000 0.443 80 T N -1.257 113.219 114.554 -0.129 0.000 2.653 80 T HA -0.226 4.124 4.350 0.000 0.000 0.268 80 T C 1.560 176.171 174.700 -0.150 0.000 1.035 80 T CA 1.552 63.519 62.100 -0.222 0.000 1.154 80 T CB -0.323 68.298 68.868 -0.413 0.000 0.862 80 T HN 0.452 nan 8.240 nan 0.000 0.441 81 H N 0.091 119.277 119.070 0.193 0.000 2.553 81 H HA 0.228 4.784 4.556 0.000 0.000 0.265 81 H C 2.227 177.781 175.328 0.376 0.000 0.964 81 H CA 1.422 57.599 56.048 0.214 0.000 1.156 81 H CB 0.023 29.928 29.762 0.238 0.000 1.411 81 H HN 0.581 nan 8.280 nan 0.000 0.558 82 T N -3.537 111.268 114.554 0.419 0.000 2.980 82 T HA 0.094 4.444 4.350 0.000 0.000 0.252 82 T C 0.986 175.767 174.700 0.136 0.000 0.962 82 T CA -0.199 62.101 62.100 0.333 0.000 0.932 82 T CB 0.052 69.030 68.868 0.184 0.000 1.188 82 T HN 0.036 nan 8.240 nan 0.000 0.500 83 S N 1.391 117.130 115.700 0.065 0.000 2.399 83 S HA 0.466 4.936 4.470 0.000 0.000 0.301 83 S C 1.105 175.545 174.600 -0.267 0.000 1.093 83 S CA -0.610 57.536 58.200 -0.090 0.000 1.077 83 S CB 0.648 63.827 63.200 -0.036 0.000 0.980 83 S HN 0.244 nan 8.310 nan 0.000 0.494 84 V N 5.733 125.395 119.914 -0.419 0.000 2.591 84 V HA -0.059 4.061 4.120 0.000 0.000 0.249 84 V C 2.631 178.618 176.094 -0.179 0.000 1.053 84 V CA 1.922 63.968 62.300 -0.422 0.000 1.068 84 V CB -1.072 30.512 31.823 -0.399 0.000 0.689 84 V HN 0.917 nan 8.190 nan 0.000 0.462 85 A N -0.066 122.679 122.820 -0.126 0.000 1.908 85 A HA -0.213 4.107 4.320 0.000 0.000 0.218 85 A C 2.159 179.715 177.584 -0.046 0.000 1.181 85 A CA 2.054 54.052 52.037 -0.064 0.000 0.627 85 A CB -0.531 18.439 19.000 -0.051 0.000 0.818 85 A HN 0.439 nan 8.150 nan 0.000 0.445 86 L N -0.254 120.935 121.223 -0.057 0.000 2.056 86 L HA -0.086 4.254 4.340 0.000 0.000 0.207 86 L C 2.519 179.376 176.870 -0.022 0.000 1.078 86 L CA 2.171 56.986 54.840 -0.042 0.000 0.749 86 L CB -0.526 41.512 42.059 -0.034 0.000 0.901 86 L HN 0.501 nan 8.230 nan 0.000 0.433 87 R N -0.568 119.918 120.500 -0.022 0.000 2.083 87 R HA -0.191 4.149 4.340 0.000 0.000 0.237 87 R C 1.797 178.103 176.300 0.010 0.000 1.137 87 R CA 2.005 58.109 56.100 0.008 0.000 0.951 87 R CB -0.382 29.932 30.300 0.023 0.000 0.851 87 R HN 0.367 nan 8.270 nan 0.000 0.434 88 D N 0.257 120.656 120.400 -0.002 0.000 2.144 88 D HA -0.120 4.520 4.640 0.000 0.000 0.199 88 D C 1.704 178.029 176.300 0.041 0.000 0.984 88 D CA 1.544 55.554 54.000 0.016 0.000 0.834 88 D CB -0.204 40.600 40.800 0.007 0.000 0.955 88 D HN 0.427 nan 8.370 nan 0.000 0.465 89 A N 0.071 122.917 122.820 0.043 0.000 1.897 89 A HA -0.135 4.186 4.320 0.000 0.000 0.215 89 A C 2.424 180.040 177.584 0.054 0.000 1.181 89 A CA 0.953 53.035 52.037 0.075 0.000 0.620 89 A CB -0.794 18.203 19.000 -0.005 0.000 0.821 89 A HN 0.338 nan 8.150 nan 0.000 0.443 90 C N -0.734 118.581 119.300 0.025 0.000 2.432 90 C HA 0.123 4.584 4.460 0.000 0.000 0.282 90 C C 3.158 178.169 174.990 0.035 0.000 1.388 90 C CA 0.503 59.536 59.018 0.026 0.000 1.777 90 C CB -1.341 26.409 27.740 0.016 0.000 1.882 90 C HN 0.685 nan 8.230 nan 0.000 0.520 91 A N 0.361 123.204 122.820 0.038 0.000 2.015 91 A HA -0.172 4.148 4.320 0.000 0.000 0.219 91 A C 2.050 179.659 177.584 0.041 0.000 1.163 91 A CA 1.299 53.358 52.037 0.037 0.000 0.646 91 A CB -0.457 18.565 19.000 0.035 0.000 0.806 91 A HN 0.700 nan 8.150 nan 0.000 0.448 92 E N -0.369 119.862 120.200 0.052 0.000 2.268 92 E HA -0.011 4.339 4.350 0.000 0.000 0.195 92 E C -0.217 176.414 176.600 0.052 0.000 0.995 92 E CA -0.120 56.313 56.400 0.055 0.000 0.836 92 E CB -0.208 29.540 29.700 0.079 0.000 0.763 92 E HN 0.587 nan 8.360 nan 0.000 0.491 93 L N 1.795 123.049 121.223 0.051 0.000 2.534 93 L HA -0.054 4.286 4.340 0.000 0.000 0.271 93 L C 1.633 178.527 176.870 0.040 0.000 1.178 93 L CA -0.273 54.595 54.840 0.047 0.000 0.907 93 L CB 0.712 42.797 42.059 0.043 0.000 1.164 93 L HN 0.104 nan 8.230 nan 0.000 0.482 94 S N 1.837 117.561 115.700 0.040 0.000 2.421 94 S HA 0.118 4.588 4.470 0.000 0.000 0.224 94 S C 0.956 175.580 174.600 0.039 0.000 1.035 94 S CA 0.129 58.351 58.200 0.037 0.000 0.953 94 S CB 0.112 63.332 63.200 0.034 0.000 0.810 94 S HN 0.653 nan 8.310 nan 0.000 0.497 95 A N 3.073 125.918 122.820 0.041 0.000 2.332 95 A HA 0.617 4.937 4.320 0.000 0.000 0.258 95 A C -2.470 175.144 177.584 0.050 0.000 1.087 95 A CA -1.502 50.563 52.037 0.046 0.000 0.802 95 A CB -0.685 18.342 19.000 0.045 0.000 1.042 95 A HN 0.292 nan 8.150 nan 0.000 0.489 96 P HA 0.275 nan 4.420 nan 0.000 0.267 96 P C -0.928 176.403 177.300 0.051 0.000 1.200 96 P CA 0.105 63.246 63.100 0.069 0.000 0.772 96 P CB 0.328 32.104 31.700 0.126 0.000 0.855 97 L N 3.863 125.101 121.223 0.024 0.000 2.376 97 L HA 0.530 4.870 4.340 0.000 0.000 0.275 97 L C -1.291 175.559 176.870 -0.033 0.000 0.987 97 L CA -0.253 54.589 54.840 0.004 0.000 0.828 97 L CB 0.930 42.992 42.059 0.004 0.000 1.249 97 L HN 0.202 nan 8.230 nan 0.000 0.409 98 I N 4.212 124.756 120.570 -0.043 0.000 2.362 98 I HA 0.396 4.566 4.170 0.000 0.000 0.289 98 I C -0.055 176.005 176.117 -0.095 0.000 0.994 98 I CA -0.483 60.762 61.300 -0.092 0.000 1.158 98 I CB 1.718 39.652 38.000 -0.110 0.000 1.315 98 I HN 0.633 nan 8.210 nan 0.000 0.451 99 E N 5.893 126.031 120.200 -0.102 0.000 2.259 99 E HA 0.474 4.824 4.350 0.000 0.000 0.281 99 E C -1.459 175.041 176.600 -0.168 0.000 1.027 99 E CA -0.458 55.870 56.400 -0.120 0.000 0.838 99 E CB 1.504 31.166 29.700 -0.063 0.000 1.066 99 E HN 0.351 nan 8.360 nan 0.000 0.401 100 V N 5.458 125.196 119.914 -0.292 0.000 2.588 100 V HA 0.305 4.425 4.120 0.000 0.000 0.304 100 V C -0.729 175.065 176.094 -0.499 0.000 1.042 100 V CA -0.745 61.330 62.300 -0.374 0.000 0.877 100 V CB 1.835 33.294 31.823 -0.606 0.000 0.996 100 V HN 0.700 nan 8.190 nan 0.000 0.425 101 H N 4.582 123.544 119.070 -0.180 0.000 2.589 101 H HA 0.483 5.039 4.556 0.000 0.000 0.351 101 H C 0.623 175.890 175.328 -0.100 0.000 1.074 101 H CA -0.475 55.505 56.048 -0.114 0.000 1.203 101 H CB 2.700 32.412 29.762 -0.085 0.000 1.558 101 H HN 0.495 nan 8.280 nan 0.000 0.522 102 I N 1.220 121.823 120.570 0.055 0.000 2.163 102 I HA -0.179 3.991 4.170 0.000 0.000 0.240 102 I C 1.337 177.488 176.117 0.057 0.000 1.081 102 I CA 0.912 62.248 61.300 0.061 0.000 1.353 102 I CB 0.042 38.111 38.000 0.116 0.000 1.054 102 I HN 0.416 nan 8.210 nan 0.000 0.407 103 S N 0.907 116.646 115.700 0.065 0.000 2.652 103 S HA 0.149 4.619 4.470 0.000 0.000 0.270 103 S C 0.163 174.764 174.600 0.002 0.000 1.243 103 S CA -0.753 57.466 58.200 0.031 0.000 0.999 103 S CB 0.995 64.210 63.200 0.024 0.000 0.973 103 S HN 0.204 nan 8.310 nan 0.000 0.544 104 N N 1.237 119.926 118.700 -0.017 0.000 2.400 104 N HA 0.029 4.769 4.740 0.000 0.000 0.267 104 N C 0.675 176.115 175.510 -0.118 0.000 1.208 104 N CA -0.046 52.981 53.050 -0.040 0.000 0.951 104 N CB 0.595 39.079 38.487 -0.005 0.000 1.227 104 N HN 0.549 nan 8.380 nan 0.000 0.488 105 V N 4.613 124.375 119.914 -0.253 0.000 3.078 105 V HA -0.112 4.008 4.120 0.000 0.000 0.265 105 V C 1.216 177.023 176.094 -0.478 0.000 1.122 105 V CA 1.365 63.412 62.300 -0.422 0.000 1.141 105 V CB -0.696 30.725 31.823 -0.671 0.000 0.735 105 V HN 0.689 nan 8.190 nan 0.000 0.498 106 H N -1.010 117.979 119.070 -0.135 0.000 2.551 106 H HA 0.367 4.923 4.556 0.000 0.000 0.271 106 H C 1.791 177.056 175.328 -0.104 0.000 0.984 106 H CA 0.790 56.766 56.048 -0.120 0.000 1.164 106 H CB 0.398 30.106 29.762 -0.091 0.000 1.437 106 H HN 0.495 nan 8.280 nan 0.000 0.550 107 A N 0.763 123.571 122.820 -0.021 0.000 2.387 107 A HA 0.192 4.512 4.320 0.000 0.000 0.234 107 A C 1.415 178.957 177.584 -0.070 0.000 1.253 107 A CA -0.226 51.792 52.037 -0.032 0.000 0.894 107 A CB 0.267 19.255 19.000 -0.020 0.000 0.963 107 A HN 0.146 nan 8.150 nan 0.000 0.508 108 R N -0.217 120.209 120.500 -0.123 0.000 2.893 108 R HA 0.462 4.802 4.340 0.000 0.000 0.159 108 R C -0.651 175.520 176.300 -0.215 0.000 1.366 108 R CA -0.806 55.196 56.100 -0.163 0.000 0.929 108 R CB -0.106 30.073 30.300 -0.202 0.000 1.796 108 R HN 0.220 nan 8.270 nan 0.000 0.464 109 E N 1.481 121.469 120.200 -0.354 0.000 2.390 109 E HA -0.005 4.345 4.350 0.000 0.000 0.261 109 E C 0.653 176.963 176.600 -0.482 0.000 1.076 109 E CA -0.061 56.077 56.400 -0.436 0.000 0.905 109 E CB 0.590 29.871 29.700 -0.698 0.000 0.984 109 E HN 0.307 nan 8.360 nan 0.000 0.427 110 E N 1.205 121.240 120.200 -0.274 0.000 2.153 110 E HA -0.161 4.189 4.350 0.000 0.000 0.194 110 E C 1.735 178.241 176.600 -0.156 0.000 0.988 110 E CA 0.907 57.214 56.400 -0.156 0.000 0.811 110 E CB -0.231 29.446 29.700 -0.039 0.000 0.746 110 E HN 0.642 nan 8.360 nan 0.000 0.466 111 F N 0.202 120.090 119.950 -0.103 0.000 2.451 111 F HA 0.037 4.564 4.527 0.000 0.000 0.299 111 F C 1.865 177.496 175.800 -0.282 0.000 1.101 111 F CA 0.585 58.511 58.000 -0.124 0.000 1.436 111 F CB -0.445 38.500 39.000 -0.091 0.000 1.074 111 F HN -0.173 nan 8.300 nan 0.000 0.553 112 R N 0.533 120.561 120.500 -0.787 0.000 2.275 112 R HA 0.155 4.495 4.340 0.000 0.000 0.199 112 R C 1.672 177.691 176.300 -0.467 0.000 0.989 112 R CA 0.251 55.776 56.100 -0.958 0.000 1.016 112 R CB -0.199 29.584 30.300 -0.861 0.000 0.918 112 R HN 0.332 nan 8.270 nan 0.000 0.473 113 R N -0.050 120.299 120.500 -0.252 0.000 2.313 113 R HA 0.004 4.344 4.340 0.000 0.000 0.199 113 R C -0.009 176.336 176.300 0.074 0.000 0.958 113 R CA 0.268 56.332 56.100 -0.060 0.000 1.047 113 R CB -0.073 30.271 30.300 0.074 0.000 0.955 113 R HN 0.167 nan 8.270 nan 0.000 0.481 114 H N -0.239 118.815 119.070 -0.027 0.000 2.481 114 H HA 0.325 4.881 4.556 0.000 0.000 0.333 114 H C -1.232 174.138 175.328 0.071 0.000 1.066 114 H CA -0.583 55.461 56.048 -0.007 0.000 1.209 114 H CB 1.598 31.320 29.762 -0.068 0.000 1.445 114 H HN -0.163 nan 8.280 nan 0.000 0.488 115 S N 4.204 119.524 115.700 -0.634 0.000 2.502 115 S HA 0.193 4.663 4.470 0.000 0.000 0.304 115 S C -0.141 174.080 174.600 -0.632 0.000 1.097 115 S CA -0.610 57.317 58.200 -0.454 0.000 1.045 115 S CB 0.449 63.562 63.200 -0.145 0.000 1.019 115 S HN 0.689 nan 8.310 nan 0.000 0.481 116 Y N 3.601 123.717 120.300 -0.307 0.000 2.516 116 Y HA 0.203 4.753 4.550 -0.000 0.000 0.291 116 Y C 1.582 177.439 175.900 -0.071 0.000 1.131 116 Y CA 0.774 58.799 58.100 -0.125 0.000 1.281 116 Y CB -0.027 38.426 38.460 -0.012 0.000 1.013 116 Y HN 0.592 nan 8.280 nan 0.000 0.554 117 L N -2.285 118.970 121.223 0.052 0.000 2.298 117 L HA -0.065 4.275 4.340 0.000 0.000 0.209 117 L C 2.338 179.213 176.870 0.008 0.000 1.084 117 L CA 0.466 55.324 54.840 0.031 0.000 0.816 117 L CB -0.501 41.563 42.059 0.008 0.000 0.967 117 L HN -0.062 nan 8.230 nan 0.000 0.460 118 S N 0.635 116.327 115.700 -0.013 0.000 2.365 118 S HA -0.132 4.338 4.470 0.000 0.000 0.225 118 S C -0.384 174.214 174.600 -0.004 0.000 1.039 118 S CA 1.827 60.020 58.200 -0.012 0.000 1.033 118 S CB -1.123 62.067 63.200 -0.017 0.000 0.887 118 S HN 0.291 nan 8.310 nan 0.000 0.447 119 P HA -0.038 nan 4.420 nan 0.000 0.218 119 P C 1.216 178.529 177.300 0.022 0.000 1.148 119 P CA 0.872 63.984 63.100 0.021 0.000 0.822 119 P CB -0.207 31.519 31.700 0.043 0.000 0.784 120 I N -4.902 115.683 120.570 0.025 0.000 3.783 120 I HA 0.311 4.481 4.170 0.000 0.000 0.310 120 I C 0.978 177.101 176.117 0.011 0.000 1.274 120 I CA -0.607 60.707 61.300 0.023 0.000 1.294 120 I CB -1.101 36.919 38.000 0.034 0.000 1.051 120 I HN -0.255 nan 8.210 nan 0.000 0.435 121 A N 0.943 123.763 122.820 -0.001 0.000 2.332 121 A HA 0.465 4.785 4.320 0.000 0.000 0.258 121 A C 1.413 178.979 177.584 -0.030 0.000 1.087 121 A CA 0.288 52.315 52.037 -0.018 0.000 0.802 121 A CB 0.021 19.002 19.000 -0.031 0.000 1.042 121 A HN 0.321 nan 8.150 nan 0.000 0.489 122 T N 0.685 115.212 114.554 -0.045 0.000 2.701 122 T HA 0.256 4.606 4.350 0.000 0.000 0.263 122 T C 1.005 175.631 174.700 -0.124 0.000 1.040 122 T CA 1.551 63.611 62.100 -0.067 0.000 1.147 122 T CB -0.226 68.606 68.868 -0.059 0.000 0.865 122 T HN 1.157 nan 8.240 nan 0.000 0.426 123 G N -0.362 108.337 108.800 -0.168 0.000 2.695 123 G HA2 0.567 4.527 3.960 0.000 0.000 0.290 123 G HA3 0.567 4.527 3.960 0.000 0.000 0.290 123 G C -2.011 172.804 174.900 -0.142 0.000 1.410 123 G CA -0.580 44.404 45.100 -0.193 0.000 0.844 123 G HN 0.157 nan 8.290 nan 0.000 0.478 124 V N 0.649 120.495 119.914 -0.112 0.000 2.623 124 V HA 0.498 4.618 4.120 0.000 0.000 0.304 124 V C -0.550 175.508 176.094 -0.060 0.000 1.054 124 V CA -0.493 61.769 62.300 -0.064 0.000 0.882 124 V CB 1.512 33.331 31.823 -0.006 0.000 1.002 124 V HN 0.645 nan 8.190 nan 0.000 0.424 125 I N 4.638 125.167 120.570 -0.069 0.000 2.378 125 I HA 0.673 4.843 4.170 0.000 0.000 0.291 125 I C -0.788 175.314 176.117 -0.025 0.000 0.992 125 I CA -0.802 60.462 61.300 -0.061 0.000 1.154 125 I CB 2.043 39.984 38.000 -0.098 0.000 1.315 125 I HN 0.301 nan 8.210 nan 0.000 0.448 126 V N 4.468 124.385 119.914 0.006 0.000 2.760 126 V HA 0.600 4.720 4.120 0.000 0.000 0.309 126 V C 0.647 176.752 176.094 0.018 0.000 1.077 126 V CA -0.061 62.259 62.300 0.032 0.000 0.910 126 V CB 1.695 33.535 31.823 0.029 0.000 1.008 126 V HN 1.008 nan 8.190 nan 0.000 0.424 127 G N 3.840 112.651 108.800 0.018 0.000 2.162 127 G HA2 -0.215 3.746 3.960 0.000 0.000 0.260 127 G HA3 -0.215 3.746 3.960 0.000 0.000 0.260 127 G C 0.364 175.271 174.900 0.013 0.000 0.976 127 G CA 0.472 45.581 45.100 0.014 0.000 0.655 127 G HN 0.683 nan 8.290 nan 0.000 0.533 128 L N 0.604 121.832 121.223 0.007 0.000 2.685 128 L HA 0.444 4.784 4.340 0.000 0.000 0.233 128 L C 1.863 178.746 176.870 0.021 0.000 1.173 128 L CA 0.214 55.059 54.840 0.009 0.000 0.961 128 L CB -0.600 41.459 42.059 0.000 0.000 1.217 128 L HN 0.878 nan 8.230 nan 0.000 0.478 129 G N 0.943 109.762 108.800 0.031 0.000 2.575 129 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 129 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 129 G C 0.507 175.462 174.900 0.092 0.000 1.264 129 G CA 0.182 45.315 45.100 0.055 0.000 0.935 129 G HN 0.081 nan 8.290 nan 0.000 0.568 130 I N 0.878 121.520 120.570 0.119 0.000 2.361 130 I HA -0.083 4.087 4.170 0.000 0.000 0.251 130 I C 2.845 179.084 176.117 0.203 0.000 1.133 130 I CA 2.372 63.788 61.300 0.195 0.000 1.413 130 I CB -0.272 37.785 38.000 0.095 0.000 1.073 130 I HN 0.628 nan 8.210 nan 0.000 0.424 131 Q N 0.274 120.138 119.800 0.106 0.000 2.291 131 Q HA -0.161 4.180 4.340 0.000 0.000 0.206 131 Q C 2.279 178.319 176.000 0.066 0.000 0.976 131 Q CA 1.280 57.131 55.803 0.079 0.000 0.875 131 Q CB -0.304 28.462 28.738 0.046 0.000 0.927 131 Q HN 0.597 nan 8.270 nan 0.000 0.450 132 G N -0.223 108.595 108.800 0.030 0.000 2.469 132 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 132 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 132 G C 0.791 175.631 174.900 -0.100 0.000 1.136 132 G CA 1.012 46.071 45.100 -0.069 0.000 0.759 132 G HN 0.429 nan 8.290 nan 0.000 0.562 133 Y N 0.515 120.807 120.300 -0.014 0.000 2.145 133 Y HA -0.003 4.547 4.550 0.000 0.000 0.286 133 Y C 2.833 178.728 175.900 -0.009 0.000 1.145 133 Y CA 1.009 59.097 58.100 -0.019 0.000 1.148 133 Y CB -0.255 38.185 38.460 -0.033 0.000 0.981 133 Y HN 0.073 nan 8.280 nan 0.000 0.507 134 L N -0.721 120.597 121.223 0.159 0.000 2.156 134 L HA -0.177 4.163 4.340 0.000 0.000 0.208 134 L C 2.026 178.939 176.870 0.071 0.000 1.095 134 L CA 0.988 55.883 54.840 0.092 0.000 0.770 134 L CB -0.651 41.447 42.059 0.065 0.000 0.914 134 L HN 0.285 nan 8.230 nan 0.000 0.439 135 L N -0.191 121.067 121.223 0.059 0.000 2.217 135 L HA -0.073 4.267 4.340 0.000 0.000 0.211 135 L C 2.825 179.736 176.870 0.069 0.000 1.107 135 L CA 0.719 55.591 54.840 0.054 0.000 0.783 135 L CB -0.615 41.462 42.059 0.031 0.000 0.919 135 L HN 0.204 nan 8.230 nan 0.000 0.442 136 A N 0.107 122.956 122.820 0.049 0.000 1.929 136 A HA -0.089 4.231 4.320 0.000 0.000 0.216 136 A C 2.261 179.917 177.584 0.119 0.000 1.176 136 A CA 0.980 53.050 52.037 0.056 0.000 0.628 136 A CB -0.466 18.531 19.000 -0.006 0.000 0.816 136 A HN 0.304 nan 8.150 nan 0.000 0.444 137 L N -1.066 120.217 121.223 0.099 0.000 2.017 137 L HA -0.189 4.151 4.340 0.000 0.000 0.208 137 L C 2.820 179.747 176.870 0.094 0.000 1.073 137 L CA 1.813 56.706 54.840 0.089 0.000 0.745 137 L CB -0.379 41.718 42.059 0.064 0.000 0.894 137 L HN 0.429 nan 8.230 nan 0.000 0.432 138 R N -1.104 119.453 120.500 0.095 0.000 2.120 138 R HA -0.246 4.094 4.340 0.000 0.000 0.234 138 R C 2.371 178.743 176.300 0.119 0.000 1.123 138 R CA 1.574 57.725 56.100 0.086 0.000 0.975 138 R CB -0.334 30.012 30.300 0.076 0.000 0.866 138 R HN 0.318 nan 8.270 nan 0.000 0.446 139 Y N 0.738 121.067 120.300 0.048 0.000 2.200 139 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 139 Y C 1.700 177.672 175.900 0.120 0.000 1.137 139 Y CA 1.630 59.776 58.100 0.075 0.000 1.163 139 Y CB -0.125 38.346 38.460 0.020 0.000 0.988 139 Y HN 0.015 nan 8.280 nan 0.000 0.518 140 L N -0.296 121.013 121.223 0.144 0.000 2.201 140 L HA -0.128 4.212 4.340 0.000 0.000 0.212 140 L C 2.708 179.585 176.870 0.011 0.000 1.105 140 L CA 0.822 55.705 54.840 0.071 0.000 0.775 140 L CB -0.819 41.311 42.059 0.119 0.000 0.913 140 L HN 0.339 nan 8.230 nan 0.000 0.440 141 A N -0.012 122.814 122.820 0.009 0.000 1.930 141 A HA -0.189 4.131 4.320 0.000 0.000 0.217 141 A C 1.990 179.539 177.584 -0.058 0.000 1.175 141 A CA 1.464 53.493 52.037 -0.014 0.000 0.627 141 A CB -0.258 18.741 19.000 -0.001 0.000 0.815 141 A HN 0.318 nan 8.150 nan 0.000 0.443 142 E N -1.121 119.023 120.200 -0.093 0.000 2.476 142 E HA 0.183 4.533 4.350 0.000 0.000 0.191 142 E C -0.278 176.078 176.600 -0.407 0.000 1.064 142 E CA 0.128 56.410 56.400 -0.196 0.000 0.866 142 E CB 0.051 29.648 29.700 -0.171 0.000 0.952 142 E HN 0.806 nan 8.360 nan 0.000 0.492 143 H N 0.000 118.925 119.070 -0.242 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.918 56.048 -0.217 0.000 1.023 143 H CB 0.000 29.541 29.762 -0.369 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496