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 1yc6_1_Q DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.573 177.584 -0.018 0.000 1.274 36 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 36 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 37 A N -1.364 121.446 122.820 -0.017 0.000 2.345 37 A HA 0.578 4.898 4.320 0.000 0.000 0.225 37 A C 1.286 178.861 177.584 -0.015 0.000 1.243 37 A CA 1.557 53.586 52.037 -0.015 0.000 0.875 37 A CB -0.429 18.563 19.000 -0.013 0.000 0.929 37 A HN 2.609 nan 8.150 nan 0.000 0.502 38 G N -2.296 106.494 108.800 -0.017 0.000 4.197 38 G HA2 0.246 4.206 3.960 0.000 0.000 0.197 38 G HA3 0.246 4.206 3.960 0.000 0.000 0.197 38 G C -0.042 174.845 174.900 -0.021 0.000 1.033 38 G CA 0.436 45.525 45.100 -0.018 0.000 0.876 38 G HN 0.671 nan 8.290 nan 0.000 0.314 39 Q N -0.797 118.988 119.800 -0.024 0.000 2.043 39 Q HA 0.101 4.441 4.340 0.000 0.000 0.267 39 Q C 0.429 176.411 176.000 -0.031 0.000 0.965 39 Q CA 1.390 57.176 55.803 -0.029 0.000 0.484 39 Q CB -1.538 27.182 28.738 -0.031 0.000 0.805 39 Q HN 1.432 nan 8.270 nan 0.000 0.329 40 G N 0.200 108.983 108.800 -0.029 0.000 3.815 40 G HA2 0.304 4.264 3.960 0.000 0.000 0.265 40 G HA3 0.304 4.264 3.960 0.000 0.000 0.265 40 G C -0.085 174.797 174.900 -0.029 0.000 1.026 40 G CA -0.311 44.772 45.100 -0.028 0.000 0.868 40 G HN 0.057 nan 8.290 nan 0.000 0.476 41 K N 0.418 120.800 120.400 -0.030 0.000 2.318 41 K HA 0.753 5.073 4.320 0.000 0.000 0.249 41 K C -0.388 176.190 176.600 -0.037 0.000 0.942 41 K CA -0.680 55.589 56.287 -0.029 0.000 0.808 41 K CB 2.696 35.182 32.500 -0.023 0.000 1.189 41 K HN 0.095 nan 8.250 nan 0.000 0.428 42 A N 1.563 124.361 122.820 -0.036 0.000 2.264 42 A HA 0.466 4.786 4.320 0.000 0.000 0.304 42 A C -0.478 177.085 177.584 -0.034 0.000 1.100 42 A CA -0.603 51.407 52.037 -0.043 0.000 0.839 42 A CB 0.299 19.273 19.000 -0.044 0.000 1.121 42 A HN 0.747 nan 8.150 nan 0.000 0.496 43 I N 0.207 120.755 120.570 -0.037 0.000 2.396 43 I HA 0.314 4.484 4.170 0.000 0.000 0.289 43 I C 0.253 176.357 176.117 -0.021 0.000 1.056 43 I CA 0.038 61.320 61.300 -0.029 0.000 1.365 43 I CB 0.208 38.189 38.000 -0.032 0.000 1.407 43 I HN 0.551 nan 8.210 nan 0.000 0.509 44 K N 6.666 127.055 120.400 -0.018 0.000 2.205 44 K HA 0.684 5.004 4.320 0.000 0.000 0.279 44 K C -0.133 176.460 176.600 -0.013 0.000 1.027 44 K CA -0.579 55.702 56.287 -0.010 0.000 0.932 44 K CB 0.982 33.479 32.500 -0.005 0.000 1.032 44 K HN 0.868 nan 8.250 nan 0.000 0.466 45 A N 4.598 127.417 122.820 -0.002 0.000 2.507 45 A HA 0.166 4.486 4.320 0.000 0.000 0.235 45 A C 0.546 178.126 177.584 -0.006 0.000 1.070 45 A CA -0.362 51.672 52.037 -0.004 0.000 0.768 45 A CB -0.244 18.776 19.000 0.033 0.000 1.011 45 A HN 0.840 nan 8.150 nan 0.000 0.502 46 I N -0.661 119.876 120.570 -0.055 0.000 2.945 46 I HA 0.529 4.699 4.170 0.000 0.000 0.292 46 I C 0.775 176.949 176.117 0.094 0.000 1.093 46 I CA -0.601 60.673 61.300 -0.043 0.000 1.336 46 I CB 0.563 38.448 38.000 -0.192 0.000 1.435 46 I HN 0.713 nan 8.210 nan 0.000 0.593 47 A N 3.263 126.145 122.820 0.103 0.000 2.566 47 A HA 0.386 4.706 4.320 0.000 0.000 0.245 47 A C 1.326 179.061 177.584 0.251 0.000 1.056 47 A CA 0.591 52.712 52.037 0.141 0.000 0.757 47 A CB -0.983 18.074 19.000 0.096 0.000 0.979 47 A HN 1.753 nan 8.150 nan 0.000 0.508 48 G N 0.948 109.857 108.800 0.182 0.000 2.195 48 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 48 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 48 G C -0.014 174.913 174.900 0.046 0.000 0.984 48 G CA 0.667 45.832 45.100 0.109 0.000 0.633 48 G HN 0.850 nan 8.290 nan 0.000 0.525 49 Y N 1.119 121.431 120.300 0.020 0.000 2.567 49 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 49 Y C 0.762 176.643 175.900 -0.032 0.000 1.106 49 Y CA -0.535 57.564 58.100 -0.001 0.000 1.157 49 Y CB 2.158 40.615 38.460 -0.005 0.000 1.277 49 Y HN 0.552 nan 8.280 nan 0.000 0.490 50 S N 0.235 115.965 115.700 0.050 0.000 2.685 50 S HA 0.791 5.261 4.470 0.000 0.000 0.282 50 S C -1.398 173.106 174.600 -0.159 0.000 1.159 50 S CA -0.915 57.269 58.200 -0.027 0.000 0.833 50 S CB 1.535 64.729 63.200 -0.009 0.000 1.151 50 S HN 0.467 nan 8.310 nan 0.000 0.485 51 I N 1.812 122.334 120.570 -0.080 0.000 2.382 51 I HA 0.374 4.544 4.170 0.000 0.000 0.286 51 I C -0.484 175.652 176.117 0.032 0.000 1.002 51 I CA -0.450 60.816 61.300 -0.056 0.000 1.135 51 I CB 2.006 40.013 38.000 0.012 0.000 1.288 51 I HN 0.566 nan 8.210 nan 0.000 0.448 52 S N 6.467 122.230 115.700 0.104 0.000 2.457 52 S HA 0.473 4.943 4.470 0.000 0.000 0.289 52 S C -0.410 174.379 174.600 0.315 0.000 1.163 52 S CA -0.806 57.582 58.200 0.313 0.000 1.078 52 S CB 0.899 64.441 63.200 0.570 0.000 0.987 52 S HN 0.438 nan 8.310 nan 0.000 0.482 53 K N 2.141 122.725 120.400 0.307 0.000 2.316 53 K HA 0.697 5.017 4.320 0.000 0.000 0.251 53 K C -1.032 175.796 176.600 0.381 0.000 0.934 53 K CA -0.835 55.578 56.287 0.210 0.000 0.802 53 K CB 1.986 34.591 32.500 0.174 0.000 1.171 53 K HN 0.758 nan 8.250 nan 0.000 0.426 54 W N 0.729 122.072 121.300 0.071 0.000 2.989 54 W HA 0.365 5.025 4.660 0.000 0.000 0.344 54 W C -1.466 175.028 176.519 -0.041 0.000 1.233 54 W CA -0.785 56.575 57.345 0.026 0.000 1.187 54 W CB 0.532 29.999 29.460 0.011 0.000 1.443 54 W HN 0.661 nan 8.180 nan 0.000 0.573 55 E N 1.537 121.846 120.200 0.183 0.000 2.431 55 E HA 0.891 5.242 4.350 0.000 0.000 0.268 55 E C -1.365 175.242 176.600 0.012 0.000 0.953 55 E CA -1.589 54.745 56.400 -0.111 0.000 0.810 55 E CB 2.241 31.736 29.700 -0.341 0.000 1.369 55 E HN 1.019 nan 8.360 nan 0.000 0.440 56 A N 0.603 123.346 122.820 -0.128 0.000 2.513 56 A HA 0.482 4.802 4.320 0.000 0.000 0.296 56 A C -1.026 176.488 177.584 -0.117 0.000 1.052 56 A CA -0.653 51.347 52.037 -0.062 0.000 0.714 56 A CB 2.003 20.993 19.000 -0.018 0.000 1.279 56 A HN 0.380 nan 8.150 nan 0.000 0.397 57 S N 0.894 116.547 115.700 -0.079 0.000 2.586 57 S HA 0.609 5.079 4.470 0.000 0.000 0.274 57 S C 0.906 175.472 174.600 -0.056 0.000 1.281 57 S CA 0.301 58.456 58.200 -0.075 0.000 1.035 57 S CB 0.485 63.654 63.200 -0.051 0.000 0.962 57 S HN 1.768 nan 8.310 nan 0.000 0.512 58 S N 3.445 119.114 115.700 -0.051 0.000 2.624 58 S HA 0.387 4.857 4.470 0.000 0.000 0.263 58 S C -0.666 173.918 174.600 -0.025 0.000 1.287 58 S CA -0.581 57.598 58.200 -0.035 0.000 0.990 58 S CB 0.399 63.584 63.200 -0.025 0.000 0.950 58 S HN 0.712 nan 8.310 nan 0.000 0.561 59 D N 0.448 120.837 120.400 -0.019 0.000 2.269 59 D HA 0.545 5.186 4.640 0.000 0.000 0.244 59 D C 0.189 176.481 176.300 -0.013 0.000 0.992 59 D CA -0.297 53.694 54.000 -0.015 0.000 0.894 59 D CB 1.745 42.537 40.800 -0.013 0.000 1.248 59 D HN 0.876 nan 8.370 nan 0.000 0.468 60 A N 1.353 124.165 122.820 -0.013 0.000 2.615 60 A HA 0.193 4.513 4.320 0.000 0.000 0.230 60 A C 0.135 177.710 177.584 -0.016 0.000 1.062 60 A CA 0.451 52.480 52.037 -0.014 0.000 0.758 60 A CB 0.057 19.049 19.000 -0.012 0.000 0.995 60 A HN 0.624 nan 8.150 nan 0.000 0.511 61 I N 1.362 121.918 120.570 -0.025 0.000 2.571 61 I HA 0.452 4.622 4.170 0.000 0.000 0.289 61 I C 0.228 176.313 176.117 -0.052 0.000 1.115 61 I CA -0.332 60.948 61.300 -0.034 0.000 1.045 61 I CB 2.095 40.072 38.000 -0.038 0.000 1.238 61 I HN 0.879 nan 8.210 nan 0.000 0.424 62 T N 4.110 118.635 114.554 -0.048 0.000 2.904 62 T HA 0.669 5.020 4.350 0.000 0.000 0.290 62 T C 0.606 175.251 174.700 -0.091 0.000 1.018 62 T CA -0.322 61.745 62.100 -0.054 0.000 1.075 62 T CB 1.404 70.254 68.868 -0.030 0.000 0.986 62 T HN 0.877 nan 8.240 nan 0.000 0.523 63 A N 2.816 125.584 122.820 -0.087 0.000 2.603 63 A HA 0.238 4.558 4.320 0.000 0.000 0.235 63 A C 1.332 178.842 177.584 -0.123 0.000 1.035 63 A CA 0.017 51.985 52.037 -0.115 0.000 0.755 63 A CB -0.489 18.472 19.000 -0.065 0.000 0.954 63 A HN 0.996 nan 8.150 nan 0.000 0.511 64 K N -1.545 118.725 120.400 -0.218 0.000 3.495 64 K HA -0.261 4.060 4.320 0.000 0.000 0.315 64 K C 0.570 177.146 176.600 -0.040 0.000 1.301 64 K CA 1.556 57.779 56.287 -0.107 0.000 0.985 64 K CB -2.805 29.725 32.500 0.051 0.000 1.244 64 K HN 1.607 nan 8.250 nan 0.000 0.433 65 A N 0.851 123.600 122.820 -0.118 0.000 2.296 65 A HA 0.531 4.851 4.320 0.000 0.000 0.264 65 A C 0.248 177.866 177.584 0.057 0.000 1.097 65 A CA 0.428 52.462 52.037 -0.005 0.000 0.811 65 A CB 0.519 19.509 19.000 -0.017 0.000 1.072 65 A HN 0.162 nan 8.150 nan 0.000 0.495 66 T N 2.357 117.004 114.554 0.156 0.000 3.038 66 T HA 0.277 4.627 4.350 0.000 0.000 0.344 66 T C -0.643 174.193 174.700 0.228 0.000 1.054 66 T CA -0.581 61.679 62.100 0.267 0.000 1.092 66 T CB 0.112 69.208 68.868 0.379 0.000 1.031 66 T HN 0.647 nan 8.240 nan 0.000 0.482 67 N N 1.870 120.669 118.700 0.165 0.000 2.399 67 N HA 0.600 5.340 4.740 0.000 0.000 0.250 67 N C -0.094 175.473 175.510 0.095 0.000 1.272 67 N CA -0.532 52.579 53.050 0.102 0.000 0.928 67 N CB 0.570 39.087 38.487 0.048 0.000 1.158 67 N HN 0.734 nan 8.380 nan 0.000 0.463 68 A N 1.303 124.118 122.820 -0.009 0.000 3.127 68 A HA 0.290 4.610 4.320 0.000 0.000 0.319 68 A C 0.123 177.575 177.584 -0.220 0.000 1.104 68 A CA -0.730 51.178 52.037 -0.215 0.000 0.802 68 A CB -0.287 18.592 19.000 -0.202 0.000 1.193 68 A HN 0.623 nan 8.150 nan 0.000 0.479 69 M N 0.582 120.073 119.600 -0.182 0.000 2.198 69 M HA 0.595 5.075 4.480 0.000 0.000 0.315 69 M C 0.137 176.334 176.300 -0.171 0.000 1.134 69 M CA 0.034 55.254 55.300 -0.134 0.000 1.171 69 M CB 0.445 32.991 32.600 -0.089 0.000 1.413 69 M HN 0.518 nan 8.290 nan 0.000 0.467 70 S N 0.675 116.307 115.700 -0.113 0.000 2.607 70 S HA 0.729 5.199 4.470 0.000 0.000 0.303 70 S C -0.424 174.144 174.600 -0.053 0.000 1.086 70 S CA -0.986 57.151 58.200 -0.105 0.000 0.995 70 S CB 1.374 64.522 63.200 -0.087 0.000 1.084 70 S HN 0.550 nan 8.310 nan 0.000 0.507 71 I N 2.042 122.588 120.570 -0.040 0.000 2.556 71 I HA 0.258 4.428 4.170 0.000 0.000 0.284 71 I C 0.335 176.465 176.117 0.022 0.000 1.114 71 I CA 0.700 62.027 61.300 0.045 0.000 1.418 71 I CB 0.664 38.689 38.000 0.041 0.000 1.394 71 I HN 0.703 nan 8.210 nan 0.000 0.552 72 T N 7.159 121.736 114.554 0.039 0.000 2.864 72 T HA 0.474 4.824 4.350 0.000 0.000 0.299 72 T C -0.188 174.293 174.700 -0.365 0.000 1.011 72 T CA -0.639 61.389 62.100 -0.121 0.000 0.975 72 T CB 0.561 69.360 68.868 -0.115 0.000 0.962 72 T HN 0.077 nan 8.240 nan 0.000 0.448 73 L N 4.645 125.633 121.223 -0.391 0.000 2.483 73 L HA 0.302 4.642 4.340 0.000 0.000 0.275 73 L C -1.930 174.542 176.870 -0.664 0.000 1.220 73 L CA -1.306 53.140 54.840 -0.656 0.000 0.833 73 L CB -0.488 41.336 42.059 -0.392 0.000 1.102 73 L HN 0.376 nan 8.230 nan 0.000 0.490 74 P HA 0.052 nan 4.420 nan 0.000 0.275 74 P C 0.632 177.790 177.300 -0.236 0.000 1.228 74 P CA -0.252 62.578 63.100 -0.449 0.000 0.786 74 P CB 0.432 31.914 31.700 -0.364 0.000 0.927 75 H N 2.757 121.710 119.070 -0.194 0.000 2.292 75 H HA -0.234 4.322 4.556 0.000 0.000 0.292 75 H C 0.966 176.226 175.328 -0.113 0.000 1.100 75 H CA 2.425 58.393 56.048 -0.134 0.000 1.238 75 H CB -0.069 29.638 29.762 -0.092 0.000 1.355 75 H HN 0.449 nan 8.280 nan 0.000 0.484 76 E N 0.366 120.624 120.200 0.096 0.000 2.273 76 E HA -0.118 4.232 4.350 0.000 0.000 0.198 76 E C 2.216 178.788 176.600 -0.048 0.000 1.002 76 E CA 0.868 57.303 56.400 0.058 0.000 0.828 76 E CB -0.214 29.516 29.700 0.051 0.000 0.747 76 E HN 0.504 nan 8.360 nan 0.000 0.491 77 L N -0.185 120.963 121.223 -0.126 0.000 2.640 77 L HA 0.167 4.507 4.340 0.000 0.000 0.230 77 L C 1.325 178.073 176.870 -0.203 0.000 1.123 77 L CA 0.016 54.751 54.840 -0.176 0.000 0.900 77 L CB 0.304 42.234 42.059 -0.215 0.000 1.146 77 L HN -0.013 nan 8.230 nan 0.000 0.484 78 S N -0.356 115.201 115.700 -0.237 0.000 2.522 78 S HA -0.032 4.438 4.470 0.000 0.000 0.227 78 S C 1.188 175.668 174.600 -0.200 0.000 0.986 78 S CA 0.289 58.337 58.200 -0.253 0.000 0.929 78 S CB -0.150 62.831 63.200 -0.366 0.000 0.769 78 S HN 0.577 nan 8.310 nan 0.000 0.529 79 S N 1.386 116.986 115.700 -0.166 0.000 2.576 79 S HA 0.168 4.638 4.470 0.000 0.000 0.272 79 S C 0.893 175.430 174.600 -0.105 0.000 1.352 79 S CA -0.408 57.721 58.200 -0.118 0.000 1.021 79 S CB 0.657 63.807 63.200 -0.084 0.000 0.887 79 S HN 0.086 nan 8.310 nan 0.000 0.542 80 E N 1.007 121.157 120.200 -0.082 0.000 2.072 80 E HA -0.060 4.290 4.350 0.000 0.000 0.191 80 E C 1.878 178.434 176.600 -0.072 0.000 0.985 80 E CA 1.302 57.658 56.400 -0.072 0.000 0.801 80 E CB -0.294 29.372 29.700 -0.055 0.000 0.750 80 E HN 0.762 nan 8.360 nan 0.000 0.452 81 K N 0.596 120.955 120.400 -0.070 0.000 2.103 81 K HA -0.117 4.203 4.320 0.000 0.000 0.207 81 K C 1.464 178.007 176.600 -0.095 0.000 1.048 81 K CA 1.583 57.826 56.287 -0.073 0.000 0.930 81 K CB -0.122 32.338 32.500 -0.067 0.000 0.716 81 K HN 0.065 nan 8.250 nan 0.000 0.444 82 N N 0.322 118.955 118.700 -0.111 0.000 2.251 82 N HA -0.042 4.698 4.740 0.000 0.000 0.181 82 N C 1.011 176.433 175.510 -0.148 0.000 1.019 82 N CA 0.814 53.777 53.050 -0.145 0.000 0.862 82 N CB -0.052 38.340 38.487 -0.160 0.000 0.992 82 N HN 0.195 nan 8.380 nan 0.000 0.429 83 K N 1.015 121.339 120.400 -0.126 0.000 2.589 83 K HA -0.076 4.244 4.320 0.000 0.000 0.195 83 K C 0.362 176.911 176.600 -0.084 0.000 1.040 83 K CA 0.749 56.970 56.287 -0.111 0.000 0.950 83 K CB 0.015 32.456 32.500 -0.098 0.000 0.781 83 K HN 0.366 nan 8.250 nan 0.000 0.486 84 E N 0.156 120.305 120.200 -0.084 0.000 2.603 84 E HA 0.123 4.473 4.350 0.000 0.000 0.211 84 E C -0.573 175.991 176.600 -0.060 0.000 0.995 84 E CA -0.210 56.154 56.400 -0.060 0.000 0.990 84 E CB 0.530 30.199 29.700 -0.052 0.000 1.036 84 E HN 0.142 nan 8.360 nan 0.000 0.475 85 L N 2.217 123.387 121.223 -0.089 0.000 2.367 85 L HA 0.167 4.508 4.340 0.000 0.000 0.275 85 L C 0.488 177.347 176.870 -0.020 0.000 1.129 85 L CA -0.064 54.722 54.840 -0.089 0.000 0.839 85 L CB 0.517 42.474 42.059 -0.170 0.000 1.133 85 L HN -0.140 nan 8.230 nan 0.000 0.453 86 K N 2.510 122.918 120.400 0.013 0.000 2.350 86 K HA 0.265 4.585 4.320 0.000 0.000 0.279 86 K C -0.481 176.262 176.600 0.238 0.000 1.027 86 K CA -0.449 55.901 56.287 0.105 0.000 0.969 86 K CB 1.377 33.945 32.500 0.114 0.000 0.954 86 K HN 0.287 nan 8.250 nan 0.000 0.474 87 V N 2.108 122.170 119.914 0.247 0.000 2.785 87 V HA 0.222 4.342 4.120 0.000 0.000 0.300 87 V C 1.061 177.334 176.094 0.298 0.000 1.062 87 V CA 0.096 62.578 62.300 0.302 0.000 1.029 87 V CB 1.535 33.498 31.823 0.234 0.000 1.024 87 V HN 1.078 nan 8.190 nan 0.000 0.477 88 G N 3.155 112.098 108.800 0.238 0.000 2.694 88 G HA2 0.309 4.269 3.960 0.000 0.000 0.212 88 G HA3 0.309 4.269 3.960 0.000 0.000 0.212 88 G C 0.094 175.042 174.900 0.081 0.000 2.030 88 G CA -0.523 44.604 45.100 0.046 0.000 0.731 88 G HN 0.531 nan 8.290 nan 0.000 0.795 89 R N -0.975 119.558 120.500 0.054 0.000 2.573 89 R HA 0.672 5.012 4.340 0.000 0.000 0.272 89 R C -1.323 175.078 176.300 0.168 0.000 1.009 89 R CA -0.434 55.728 56.100 0.103 0.000 1.059 89 R CB 2.192 32.519 30.300 0.046 0.000 1.112 89 R HN 0.174 nan 8.270 nan 0.000 0.517 90 V N 2.679 122.742 119.914 0.248 0.000 2.686 90 V HA 0.360 4.480 4.120 0.000 0.000 0.306 90 V C -1.217 175.057 176.094 0.301 0.000 1.065 90 V CA -0.843 61.610 62.300 0.256 0.000 0.894 90 V CB 1.914 33.923 31.823 0.310 0.000 1.004 90 V HN 0.463 nan 8.190 nan 0.000 0.424 91 L N 5.257 126.600 121.223 0.200 0.000 2.342 91 L HA 0.827 5.167 4.340 0.000 0.000 0.271 91 L C -1.137 175.868 176.870 0.224 0.000 1.008 91 L CA -0.358 54.614 54.840 0.220 0.000 0.818 91 L CB 1.750 43.914 42.059 0.175 0.000 1.296 91 L HN 0.692 nan 8.230 nan 0.000 0.427 92 L N 5.269 126.659 121.223 0.278 0.000 2.438 92 L HA 0.669 5.009 4.340 0.000 0.000 0.270 92 L C -1.824 175.233 176.870 0.311 0.000 0.972 92 L CA -0.291 54.678 54.840 0.215 0.000 0.831 92 L CB 1.352 43.545 42.059 0.224 0.000 1.273 92 L HN 0.858 nan 8.230 nan 0.000 0.405 93 W N 4.371 125.724 121.300 0.088 0.000 3.062 93 W HA 0.629 5.289 4.660 0.000 0.000 0.336 93 W C -2.456 174.152 176.519 0.147 0.000 1.224 93 W CA -1.182 56.218 57.345 0.091 0.000 1.159 93 W CB 1.097 30.584 29.460 0.045 0.000 1.454 93 W HN 0.312 nan 8.180 nan 0.000 0.569 94 L N 1.966 123.390 121.223 0.336 0.000 2.334 94 L HA 0.776 5.117 4.340 0.000 0.000 0.276 94 L C 0.529 177.570 176.870 0.283 0.000 1.014 94 L CA -0.853 54.096 54.840 0.181 0.000 0.815 94 L CB 1.905 44.056 42.059 0.152 0.000 1.268 94 L HN 0.685 nan 8.230 nan 0.000 0.428 95 G N 3.736 112.634 108.800 0.164 0.000 2.533 95 G HA2 0.658 4.618 3.960 0.000 0.000 0.310 95 G HA3 0.658 4.618 3.960 0.000 0.000 0.310 95 G C -0.744 174.227 174.900 0.120 0.000 1.266 95 G CA -0.355 44.875 45.100 0.217 0.000 0.967 95 G HN 0.347 nan 8.290 nan 0.000 0.493 96 L N 2.073 123.368 121.223 0.119 0.000 2.322 96 L HA 0.532 4.872 4.340 0.000 0.000 0.269 96 L C -0.158 176.752 176.870 0.067 0.000 1.012 96 L CA -1.379 53.507 54.840 0.076 0.000 0.815 96 L CB 1.646 43.748 42.059 0.071 0.000 1.295 96 L HN 0.094 nan 8.230 nan 0.000 0.438 97 L N 2.017 123.268 121.223 0.046 0.000 2.426 97 L HA 0.166 4.506 4.340 0.000 0.000 0.271 97 L C -1.262 175.631 176.870 0.039 0.000 1.169 97 L CA -1.266 53.597 54.840 0.039 0.000 0.836 97 L CB 0.428 42.503 42.059 0.027 0.000 1.112 97 L HN 0.359 nan 8.230 nan 0.000 0.465 98 P HA -0.165 nan 4.420 nan 0.000 0.216 98 P C 1.654 178.969 177.300 0.026 0.000 1.150 98 P CA 1.509 64.629 63.100 0.033 0.000 0.843 98 P CB 0.283 32.001 31.700 0.029 0.000 0.787 99 S N -1.145 114.569 115.700 0.022 0.000 2.383 99 S HA -0.078 4.392 4.470 0.000 0.000 0.227 99 S C 1.054 175.663 174.600 0.015 0.000 1.026 99 S CA 0.409 58.618 58.200 0.016 0.000 0.981 99 S CB -1.720 61.488 63.200 0.013 0.000 0.818 99 S HN -0.078 nan 8.310 nan 0.000 0.472 100 V N 3.295 123.220 119.914 0.017 0.000 2.613 100 V HA 0.228 4.348 4.120 0.000 0.000 0.289 100 V C 0.897 177.000 176.094 0.014 0.000 0.985 100 V CA 0.329 62.637 62.300 0.014 0.000 1.181 100 V CB -1.876 29.959 31.823 0.020 0.000 0.883 100 V HN 0.685 nan 8.190 nan 0.000 0.465 101 A N 4.740 127.565 122.820 0.007 0.000 2.256 101 A HA 0.970 5.290 4.320 0.000 0.000 0.318 101 A C 0.776 178.362 177.584 0.003 0.000 1.103 101 A CA 0.256 52.297 52.037 0.008 0.000 0.860 101 A CB 1.031 20.034 19.000 0.004 0.000 1.182 101 A HN 2.103 nan 8.150 nan 0.000 0.501 102 G N -0.479 108.325 108.800 0.007 0.000 2.582 102 G HA2 0.061 4.021 3.960 0.000 0.000 0.222 102 G HA3 0.061 4.021 3.960 0.000 0.000 0.222 102 G C -0.320 174.594 174.900 0.023 0.000 1.311 102 G CA -0.001 45.102 45.100 0.005 0.000 0.915 102 G HN 1.040 nan 8.290 nan 0.000 0.528 103 R N -0.413 120.107 120.500 0.034 0.000 2.534 103 R HA 0.667 5.007 4.340 0.000 0.000 0.301 103 R C -0.491 175.865 176.300 0.093 0.000 0.961 103 R CA -0.942 55.202 56.100 0.073 0.000 0.871 103 R CB 0.788 31.149 30.300 0.102 0.000 1.170 103 R HN 0.500 nan 8.270 nan 0.000 0.446 104 I N 3.324 123.958 120.570 0.107 0.000 2.530 104 I HA 0.462 4.632 4.170 0.000 0.000 0.297 104 I C -0.397 175.832 176.117 0.187 0.000 1.011 104 I CA -0.798 60.583 61.300 0.134 0.000 1.107 104 I CB 1.766 39.825 38.000 0.098 0.000 1.285 104 I HN 0.595 nan 8.210 nan 0.000 0.436 105 K N 3.483 124.039 120.400 0.260 0.000 2.469 105 K HA 0.912 5.232 4.320 0.000 0.000 0.254 105 K C -1.210 175.671 176.600 0.468 0.000 0.939 105 K CA -0.715 55.746 56.287 0.289 0.000 0.812 105 K CB 3.278 35.837 32.500 0.099 0.000 1.301 105 K HN 0.786 nan 8.250 nan 0.000 0.433 106 A N 0.791 123.904 122.820 0.488 0.000 2.609 106 A HA 0.872 5.192 4.320 0.000 0.000 0.291 106 A C -1.297 176.448 177.584 0.268 0.000 1.096 106 A CA -0.700 51.576 52.037 0.399 0.000 0.684 106 A CB 1.005 20.147 19.000 0.236 0.000 1.282 106 A HN 1.057 nan 8.150 nan 0.000 0.412 107 C N -1.307 118.059 119.300 0.111 0.000 3.231 107 C HA 0.769 5.229 4.460 0.000 0.000 0.343 107 C C -1.474 173.566 174.990 0.084 0.000 1.349 107 C CA -0.666 58.422 59.018 0.116 0.000 1.209 107 C CB 0.578 28.285 27.740 -0.055 0.000 1.475 107 C HN 1.111 nan 8.230 nan 0.000 0.460 108 V N 1.726 121.696 119.914 0.093 0.000 2.448 108 V HA 0.915 5.035 4.120 0.000 0.000 0.295 108 V C 0.510 176.636 176.094 0.054 0.000 1.025 108 V CA 0.803 63.072 62.300 -0.052 0.000 0.859 108 V CB 0.981 32.608 31.823 -0.326 0.000 0.988 108 V HN 1.732 nan 8.190 nan 0.000 0.431 109 A N 3.875 126.778 122.820 0.139 0.000 2.581 109 A HA 0.752 5.072 4.320 0.000 0.000 0.290 109 A C -0.736 176.964 177.584 0.194 0.000 1.119 109 A CA -0.829 51.311 52.037 0.172 0.000 0.670 109 A CB 1.134 20.180 19.000 0.076 0.000 1.280 109 A HN 0.695 nan 8.150 nan 0.000 0.425 110 E N 0.819 121.108 120.200 0.149 0.000 2.392 110 E HA 0.212 4.562 4.350 0.000 0.000 0.259 110 E C -0.683 176.015 176.600 0.164 0.000 1.108 110 E CA -0.409 56.064 56.400 0.122 0.000 0.916 110 E CB 0.416 30.168 29.700 0.087 0.000 0.989 110 E HN 0.432 nan 8.360 nan 0.000 0.432 111 K N 1.833 122.315 120.400 0.138 0.000 2.504 111 K HA -0.121 4.199 4.320 0.000 0.000 0.278 111 K C -0.150 176.532 176.600 0.138 0.000 1.025 111 K CA 0.665 57.057 56.287 0.174 0.000 1.093 111 K CB 0.202 32.758 32.500 0.094 0.000 0.873 111 K HN 0.258 nan 8.250 nan 0.000 0.483 112 Q N 1.517 121.421 119.800 0.174 0.000 2.266 112 Q HA 0.396 4.736 4.340 0.000 0.000 0.261 112 Q C 0.373 176.401 176.000 0.047 0.000 0.985 112 Q CA -0.042 55.775 55.803 0.024 0.000 0.873 112 Q CB 1.831 30.456 28.738 -0.189 0.000 1.306 112 Q HN 0.654 nan 8.270 nan 0.000 0.447 113 A N 2.576 125.406 122.820 0.017 0.000 1.898 113 A HA -0.079 4.241 4.320 0.000 0.000 0.216 113 A C 0.398 177.999 177.584 0.029 0.000 1.181 113 A CA 1.246 53.298 52.037 0.025 0.000 0.620 113 A CB 0.041 19.049 19.000 0.013 0.000 0.819 113 A HN 0.569 nan 8.150 nan 0.000 0.442 114 Q N -1.903 117.900 119.800 0.005 0.000 2.339 114 Q HA 0.688 5.028 4.340 0.000 0.000 0.268 114 Q C 0.559 176.548 176.000 -0.019 0.000 1.027 114 Q CA 0.294 56.105 55.803 0.013 0.000 0.759 114 Q CB 1.520 30.262 28.738 0.007 0.000 1.244 114 Q HN 0.301 nan 8.270 nan 0.000 0.464 115 A N 3.825 126.675 122.820 0.050 0.000 1.869 115 A HA -0.266 4.054 4.320 0.000 0.000 0.218 115 A C 1.550 179.143 177.584 0.015 0.000 1.203 115 A CA 1.947 54.021 52.037 0.061 0.000 0.638 115 A CB -0.528 18.636 19.000 0.273 0.000 0.831 115 A HN 0.874 nan 8.150 nan 0.000 0.450 116 E N -0.577 119.691 120.200 0.114 0.000 2.113 116 E HA -0.331 4.019 4.350 0.000 0.000 0.210 116 E C 2.276 178.950 176.600 0.124 0.000 1.040 116 E CA 1.670 58.151 56.400 0.134 0.000 0.847 116 E CB -0.677 29.064 29.700 0.068 0.000 0.755 116 E HN 0.644 nan 8.360 nan 0.000 0.459 117 A N 1.164 123.992 122.820 0.014 0.000 2.076 117 A HA -0.116 4.204 4.320 0.000 0.000 0.220 117 A C 2.403 179.940 177.584 -0.078 0.000 1.160 117 A CA 1.905 53.929 52.037 -0.021 0.000 0.653 117 A CB -0.507 18.466 19.000 -0.045 0.000 0.801 117 A HN 0.314 nan 8.150 nan 0.000 0.455 118 A N -0.535 122.136 122.820 -0.248 0.000 1.917 118 A HA -0.137 4.184 4.320 0.000 0.000 0.219 118 A C 1.801 179.217 177.584 -0.279 0.000 1.182 118 A CA 1.678 53.446 52.037 -0.449 0.000 0.633 118 A CB -0.889 17.479 19.000 -1.055 0.000 0.819 118 A HN 0.536 nan 8.150 nan 0.000 0.448 119 F N 0.045 119.932 119.950 -0.105 0.000 2.494 119 F HA -0.122 4.405 4.527 0.000 0.000 0.298 119 F C 2.509 178.283 175.800 -0.043 0.000 1.106 119 F CA 1.419 59.391 58.000 -0.047 0.000 1.452 119 F CB -0.242 38.718 39.000 -0.067 0.000 1.085 119 F HN 0.343 nan 8.300 nan 0.000 0.569 120 Q N -0.492 119.361 119.800 0.087 0.000 2.398 120 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 120 Q C 1.879 177.888 176.000 0.015 0.000 0.932 120 Q CA 1.115 56.943 55.803 0.043 0.000 0.916 120 Q CB 0.371 29.121 28.738 0.020 0.000 1.024 120 Q HN 0.494 nan 8.270 nan 0.000 0.504 121 V N -4.560 115.351 119.914 -0.006 0.000 3.548 121 V HA 0.448 4.568 4.120 0.000 0.000 0.279 121 V C 0.721 176.816 176.094 0.002 0.000 1.446 121 V CA -0.153 62.141 62.300 -0.009 0.000 1.023 121 V CB 0.067 31.877 31.823 -0.022 0.000 0.820 121 V HN 0.045 nan 8.190 nan 0.000 0.438 122 A N 1.087 123.908 122.820 0.002 0.000 2.511 122 A HA 0.486 4.806 4.320 0.000 0.000 0.242 122 A C 0.910 178.545 177.584 0.086 0.000 1.069 122 A CA 0.011 52.087 52.037 0.065 0.000 0.763 122 A CB 0.027 19.051 19.000 0.040 0.000 1.001 122 A HN 0.536 nan 8.150 nan 0.000 0.498 123 L N 0.958 122.262 121.223 0.134 0.000 2.610 123 L HA 0.244 4.584 4.340 0.000 0.000 0.232 123 L C 0.959 177.791 176.870 -0.063 0.000 1.149 123 L CA 0.868 55.733 54.840 0.040 0.000 0.872 123 L CB -0.781 41.294 42.059 0.026 0.000 0.992 123 L HN 0.846 nan 8.230 nan 0.000 0.447 124 A N -0.605 122.173 122.820 -0.071 0.000 2.594 124 A HA 0.646 4.966 4.320 0.000 0.000 0.296 124 A C -1.335 176.204 177.584 -0.075 0.000 1.056 124 A CA -0.424 51.462 52.037 -0.252 0.000 0.693 124 A CB 1.471 20.010 19.000 -0.769 0.000 1.278 124 A HN -0.204 nan 8.150 nan 0.000 0.408 125 V N 0.884 120.793 119.914 -0.009 0.000 2.686 125 V HA 0.727 4.847 4.120 0.000 0.000 0.306 125 V C 0.426 176.589 176.094 0.115 0.000 1.065 125 V CA -0.221 62.152 62.300 0.121 0.000 0.894 125 V CB 1.779 33.727 31.823 0.208 0.000 1.004 125 V HN 1.751 nan 8.190 nan 0.000 0.424 126 A N 2.838 125.760 122.820 0.169 0.000 2.309 126 A HA 0.637 4.957 4.320 0.000 0.000 0.290 126 A C -0.399 177.289 177.584 0.173 0.000 1.206 126 A CA -0.023 52.110 52.037 0.159 0.000 0.850 126 A CB 0.217 19.329 19.000 0.187 0.000 1.118 126 A HN 0.793 nan 8.150 nan 0.000 0.523 127 D N 2.163 122.640 120.400 0.129 0.000 2.620 127 D HA 0.228 4.868 4.640 0.000 0.000 0.252 127 D C 1.192 177.549 176.300 0.095 0.000 1.207 127 D CA 0.212 54.280 54.000 0.114 0.000 0.884 127 D CB 1.618 42.468 40.800 0.083 0.000 1.262 127 D HN 0.406 nan 8.370 nan 0.000 0.552 128 S N 1.856 117.617 115.700 0.101 0.000 2.465 128 S HA -0.199 4.271 4.470 0.000 0.000 0.241 128 S C 1.619 176.257 174.600 0.063 0.000 1.000 128 S CA 1.398 59.650 58.200 0.086 0.000 0.964 128 S CB -0.297 62.955 63.200 0.085 0.000 0.763 128 S HN 0.389 nan 8.310 nan 0.000 0.512 129 S N 0.457 116.191 115.700 0.056 0.000 2.528 129 S HA 0.216 4.686 4.470 0.000 0.000 0.219 129 S C 0.695 175.314 174.600 0.032 0.000 0.985 129 S CA -0.417 57.807 58.200 0.040 0.000 0.914 129 S CB -0.136 63.084 63.200 0.035 0.000 0.776 129 S HN 0.290 nan 8.310 nan 0.000 0.526 130 K N 1.453 121.874 120.400 0.035 0.000 2.098 130 K HA 0.338 4.658 4.320 0.000 0.000 0.244 130 K C 1.002 177.615 176.600 0.021 0.000 1.014 130 K CA -0.582 55.720 56.287 0.025 0.000 0.917 130 K CB 0.364 32.880 32.500 0.025 0.000 1.072 130 K HN 0.027 nan 8.250 nan 0.000 0.477 131 E N 0.407 120.614 120.200 0.011 0.000 2.051 131 E HA -0.069 4.281 4.350 0.000 0.000 0.192 131 E C 0.216 176.818 176.600 0.002 0.000 0.991 131 E CA 1.050 57.452 56.400 0.004 0.000 0.799 131 E CB 0.137 29.834 29.700 -0.005 0.000 0.748 131 E HN 0.210 nan 8.360 nan 0.000 0.449 132 V N 2.054 121.969 119.914 0.003 0.000 2.328 132 V HA 0.128 4.248 4.120 0.000 0.000 0.278 132 V C 0.213 176.324 176.094 0.028 0.000 1.021 132 V CA -0.412 61.888 62.300 -0.000 0.000 0.838 132 V CB 1.712 33.525 31.823 -0.016 0.000 0.999 132 V HN -0.180 nan 8.190 nan 0.000 0.447 133 V N 4.970 124.916 119.914 0.054 0.000 2.096 133 V HA 0.684 4.804 4.120 0.000 0.000 0.259 133 V C 0.635 176.816 176.094 0.145 0.000 1.420 133 V CA 0.346 62.706 62.300 0.101 0.000 1.336 133 V CB -0.315 31.583 31.823 0.126 0.000 1.394 133 V HN 0.984 nan 8.190 nan 0.000 0.494 134 A N 2.413 125.298 122.820 0.109 0.000 2.609 134 A HA 0.970 5.290 4.320 0.000 0.000 0.291 134 A C -0.738 176.889 177.584 0.071 0.000 1.096 134 A CA -0.235 51.886 52.037 0.140 0.000 0.684 134 A CB 1.876 20.941 19.000 0.107 0.000 1.282 134 A HN 0.965 nan 8.150 nan 0.000 0.412 135 A N 0.678 123.541 122.820 0.072 0.000 2.340 135 A HA 0.649 4.969 4.320 0.000 0.000 0.297 135 A C -0.715 176.772 177.584 -0.163 0.000 1.195 135 A CA -0.331 51.648 52.037 -0.096 0.000 0.769 135 A CB 0.601 19.568 19.000 -0.056 0.000 1.163 135 A HN 1.444 nan 8.150 nan 0.000 0.472 136 M N 3.452 122.910 119.600 -0.237 0.000 2.055 136 M HA 0.501 4.981 4.480 0.000 0.000 0.347 136 M C -1.876 174.269 176.300 -0.257 0.000 1.123 136 M CA -0.509 54.709 55.300 -0.137 0.000 1.035 136 M CB -0.306 32.253 32.600 -0.069 0.000 1.484 136 M HN 0.492 nan 8.290 nan 0.000 0.428 137 Y N 4.307 124.640 120.300 0.055 0.000 2.600 137 Y HA 0.235 4.785 4.550 0.000 0.000 0.351 137 Y C 1.587 177.476 175.900 -0.019 0.000 1.042 137 Y CA -0.077 58.023 58.100 0.000 0.000 1.333 137 Y CB -0.027 38.463 38.460 0.050 0.000 1.172 137 Y HN 0.718 nan 8.280 nan 0.000 0.517 138 T N 0.626 115.193 114.554 0.022 0.000 2.777 138 T HA -0.138 4.212 4.350 0.000 0.000 0.266 138 T C 0.849 175.548 174.700 -0.001 0.000 1.040 138 T CA 1.834 63.936 62.100 0.004 0.000 1.141 138 T CB 0.015 68.865 68.868 -0.030 0.000 0.868 138 T HN 0.642 nan 8.240 nan 0.000 0.444 139 D N -0.751 119.630 120.400 -0.032 0.000 2.510 139 D HA 0.331 4.971 4.640 0.000 0.000 0.234 139 D C 1.955 178.178 176.300 -0.128 0.000 1.178 139 D CA 0.295 54.265 54.000 -0.050 0.000 0.816 139 D CB 0.203 40.977 40.800 -0.044 0.000 1.143 139 D HN 0.273 nan 8.370 nan 0.000 0.526 140 A N 0.789 123.457 122.820 -0.254 0.000 1.958 140 A HA -0.187 4.133 4.320 0.000 0.000 0.221 140 A C 1.371 178.487 177.584 -0.779 0.000 1.178 140 A CA 1.473 53.141 52.037 -0.614 0.000 0.642 140 A CB -0.695 17.732 19.000 -0.955 0.000 0.816 140 A HN 0.247 nan 8.150 nan 0.000 0.453 141 F N -1.794 118.184 119.950 0.046 0.000 2.729 141 F HA 0.300 4.827 4.527 0.000 0.000 0.315 141 F C 0.741 176.570 175.800 0.048 0.000 1.102 141 F CA -0.662 57.355 58.000 0.028 0.000 1.204 141 F CB 0.269 39.271 39.000 0.004 0.000 1.052 141 F HN -0.005 nan 8.300 nan 0.000 0.551 142 R N 1.246 121.823 120.500 0.127 0.000 2.522 142 R HA 0.348 4.688 4.340 0.000 0.000 0.284 142 R C 1.240 177.603 176.300 0.106 0.000 1.032 142 R CA 1.455 57.620 56.100 0.109 0.000 1.049 142 R CB 0.189 30.516 30.300 0.046 0.000 0.956 142 R HN 0.525 nan 8.270 nan 0.000 0.422 143 G N 2.307 111.184 108.800 0.128 0.000 2.308 143 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 143 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 143 G C 0.267 175.233 174.900 0.109 0.000 1.032 143 G CA 0.047 45.212 45.100 0.108 0.000 0.623 143 G HN 0.950 nan 8.290 nan 0.000 0.506 144 A N 0.133 123.031 122.820 0.129 0.000 2.281 144 A HA 0.738 5.058 4.320 0.000 0.000 0.271 144 A C 0.954 178.598 177.584 0.100 0.000 1.196 144 A CA 1.765 53.870 52.037 0.114 0.000 0.807 144 A CB 0.003 19.092 19.000 0.149 0.000 1.138 144 A HN 2.036 nan 8.150 nan 0.000 0.506 145 T N -2.560 112.033 114.554 0.065 0.000 2.901 145 T HA 0.617 4.967 4.350 0.000 0.000 0.293 145 T C -0.097 174.614 174.700 0.019 0.000 1.084 145 T CA -0.823 61.302 62.100 0.043 0.000 1.008 145 T CB 0.383 69.258 68.868 0.012 0.000 1.170 145 T HN 0.523 nan 8.240 nan 0.000 0.509 146 L N 1.238 122.459 121.223 -0.005 0.000 2.483 146 L HA 0.383 4.723 4.340 0.000 0.000 0.277 146 L C 2.022 178.866 176.870 -0.045 0.000 1.248 146 L CA 1.075 55.900 54.840 -0.026 0.000 0.825 146 L CB -0.545 41.458 42.059 -0.092 0.000 1.096 146 L HN 1.255 nan 8.230 nan 0.000 0.512 147 G N 0.191 108.958 108.800 -0.056 0.000 2.900 147 G HA2 -0.347 3.613 3.960 0.000 0.000 0.223 147 G HA3 -0.347 3.613 3.960 0.000 0.000 0.223 147 G C 0.709 175.581 174.900 -0.047 0.000 1.293 147 G CA 0.476 45.539 45.100 -0.061 0.000 0.792 147 G HN 0.699 nan 8.290 nan 0.000 0.527 148 D N 1.061 121.441 120.400 -0.033 0.000 2.178 148 D HA 0.042 4.682 4.640 0.000 0.000 0.201 148 D C 2.602 178.868 176.300 -0.056 0.000 0.980 148 D CA 1.127 55.111 54.000 -0.025 0.000 0.842 148 D CB -0.286 40.516 40.800 0.003 0.000 0.948 148 D HN 0.504 nan 8.370 nan 0.000 0.472 149 L N 0.091 121.269 121.223 -0.075 0.000 2.261 149 L HA -0.138 4.202 4.340 0.000 0.000 0.216 149 L C 2.059 178.875 176.870 -0.090 0.000 1.114 149 L CA 0.561 55.327 54.840 -0.124 0.000 0.777 149 L CB -0.404 41.616 42.059 -0.065 0.000 0.910 149 L HN 0.143 nan 8.230 nan 0.000 0.440 150 L N -0.306 120.878 121.223 -0.064 0.000 2.291 150 L HA -0.123 4.217 4.340 0.000 0.000 0.214 150 L C 1.817 178.654 176.870 -0.056 0.000 1.120 150 L CA 0.682 55.486 54.840 -0.059 0.000 0.799 150 L CB -0.386 41.636 42.059 -0.062 0.000 0.925 150 L HN 0.358 nan 8.230 nan 0.000 0.446 151 N N -0.352 118.317 118.700 -0.052 0.000 2.398 151 N HA 0.150 4.890 4.740 0.000 0.000 0.188 151 N C 0.484 175.972 175.510 -0.036 0.000 1.122 151 N CA 0.368 53.398 53.050 -0.034 0.000 0.866 151 N CB 0.423 38.900 38.487 -0.017 0.000 0.970 151 N HN 0.266 nan 8.380 nan 0.000 0.462 152 L N 0.326 121.504 121.223 -0.075 0.000 2.416 152 L HA 0.346 4.686 4.340 0.000 0.000 0.263 152 L C 0.445 177.252 176.870 -0.105 0.000 1.065 152 L CA -0.565 54.221 54.840 -0.090 0.000 0.798 152 L CB 0.780 42.712 42.059 -0.213 0.000 1.267 152 L HN -0.093 nan 8.230 nan 0.000 0.467 153 Q N 0.543 120.271 119.800 -0.120 0.000 2.501 153 Q HA 0.541 4.881 4.340 0.000 0.000 0.288 153 Q C -1.396 174.405 176.000 -0.332 0.000 1.051 153 Q CA -0.701 54.938 55.803 -0.274 0.000 0.788 153 Q CB 3.278 31.740 28.738 -0.460 0.000 1.469 153 Q HN 0.457 nan 8.270 nan 0.000 0.416 154 I N 2.106 122.437 120.570 -0.398 0.000 2.354 154 I HA 0.286 4.456 4.170 0.000 0.000 0.286 154 I C -1.127 174.775 176.117 -0.359 0.000 1.007 154 I CA -0.576 60.566 61.300 -0.263 0.000 1.167 154 I CB 0.558 38.467 38.000 -0.151 0.000 1.320 154 I HN 0.440 nan 8.210 nan 0.000 0.458 155 Y N 6.501 126.773 120.300 -0.047 0.000 2.313 155 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 155 Y C -0.170 175.835 175.900 0.174 0.000 1.071 155 Y CA -0.620 57.496 58.100 0.026 0.000 1.169 155 Y CB 1.159 39.565 38.460 -0.091 0.000 1.192 155 Y HN 0.373 nan 8.280 nan 0.000 0.487 156 L N 5.699 127.135 121.223 0.355 0.000 2.372 156 L HA 0.432 4.772 4.340 0.000 0.000 0.274 156 L C -1.666 175.424 176.870 0.367 0.000 0.988 156 L CA -1.113 53.931 54.840 0.340 0.000 0.833 156 L CB 0.683 42.834 42.059 0.153 0.000 1.236 156 L HN 0.599 nan 8.230 nan 0.000 0.410 157 Y N 4.592 125.032 120.300 0.233 0.000 2.487 157 Y HA 0.867 5.417 4.550 0.000 0.000 0.337 157 Y C -0.771 175.137 175.900 0.015 0.000 1.076 157 Y CA -0.392 57.742 58.100 0.056 0.000 1.115 157 Y CB 1.904 40.255 38.460 -0.182 0.000 1.235 157 Y HN 0.803 nan 8.280 nan 0.000 0.468 158 A N 2.190 124.477 122.820 -0.888 0.000 2.455 158 A HA 0.433 4.753 4.320 0.000 0.000 0.300 158 A C 0.087 177.105 177.584 -0.943 0.000 1.040 158 A CA -0.167 51.499 52.037 -0.618 0.000 0.697 158 A CB 0.940 19.772 19.000 -0.279 0.000 1.265 158 A HN 1.031 nan 8.150 nan 0.000 0.407 159 S N 0.914 116.336 115.700 -0.464 0.000 2.496 159 S HA 0.129 4.599 4.470 0.000 0.000 0.224 159 S C 0.367 174.874 174.600 -0.155 0.000 0.996 159 S CA 0.868 58.928 58.200 -0.232 0.000 0.927 159 S CB -0.170 63.048 63.200 0.030 0.000 0.774 159 S HN 0.734 nan 8.310 nan 0.000 0.524 160 E N 0.019 120.128 120.200 -0.151 0.000 2.433 160 E HA 0.666 5.016 4.350 0.000 0.000 0.273 160 E C -1.120 175.422 176.600 -0.097 0.000 0.950 160 E CA -1.156 55.189 56.400 -0.093 0.000 0.796 160 E CB 1.818 31.487 29.700 -0.051 0.000 1.330 160 E HN 0.232 nan 8.360 nan 0.000 0.455 161 A N 0.911 123.692 122.820 -0.066 0.000 2.511 161 A HA 0.344 4.664 4.320 0.000 0.000 0.242 161 A C -0.325 177.231 177.584 -0.046 0.000 1.069 161 A CA 0.028 52.032 52.037 -0.055 0.000 0.763 161 A CB 0.089 19.068 19.000 -0.036 0.000 1.001 161 A HN 0.239 nan 8.150 nan 0.000 0.498 162 V N 5.627 125.514 119.914 -0.044 0.000 2.569 162 V HA 0.314 4.434 4.120 0.000 0.000 0.301 162 V C -2.311 173.770 176.094 -0.023 0.000 1.044 162 V CA -1.338 60.943 62.300 -0.032 0.000 0.874 162 V CB 1.848 33.650 31.823 -0.036 0.000 1.002 162 V HN 0.826 nan 8.190 nan 0.000 0.424 163 P HA 0.142 nan 4.420 nan 0.000 0.270 163 P C -0.274 177.019 177.300 -0.012 0.000 1.221 163 P CA 0.191 63.284 63.100 -0.012 0.000 0.788 163 P CB 0.492 32.188 31.700 -0.007 0.000 0.904 164 A N 1.858 124.671 122.820 -0.011 0.000 2.332 164 A HA 0.308 4.628 4.320 0.000 0.000 0.258 164 A C 0.656 178.233 177.584 -0.012 0.000 1.087 164 A CA -0.092 51.937 52.037 -0.012 0.000 0.802 164 A CB -0.153 18.841 19.000 -0.011 0.000 1.042 164 A HN 0.614 nan 8.150 nan 0.000 0.489 165 K N -1.393 118.998 120.400 -0.016 0.000 3.529 165 K HA -0.258 4.062 4.320 0.000 0.000 0.313 165 K C 1.057 177.649 176.600 -0.013 0.000 1.316 165 K CA 1.565 57.842 56.287 -0.017 0.000 0.988 165 K CB -2.392 30.101 32.500 -0.012 0.000 1.252 165 K HN 1.257 nan 8.250 nan 0.000 0.438 166 A N 0.545 123.359 122.820 -0.009 0.000 2.206 166 A HA 0.230 4.550 4.320 0.000 0.000 0.211 166 A C 0.711 178.295 177.584 0.000 0.000 1.158 166 A CA 0.878 52.914 52.037 -0.002 0.000 0.761 166 A CB 0.464 19.463 19.000 -0.001 0.000 0.801 166 A HN 0.043 nan 8.150 nan 0.000 0.473 167 V N 0.421 120.328 119.914 -0.012 0.000 2.569 167 V HA 0.329 4.449 4.120 0.000 0.000 0.301 167 V C -0.908 175.149 176.094 -0.060 0.000 1.044 167 V CA -0.611 61.680 62.300 -0.016 0.000 0.874 167 V CB 1.937 33.758 31.823 -0.004 0.000 1.002 167 V HN 0.007 nan 8.190 nan 0.000 0.424 168 V N 5.579 125.436 119.914 -0.095 0.000 2.435 168 V HA 0.472 4.592 4.120 0.000 0.000 0.290 168 V C -0.143 175.743 176.094 -0.348 0.000 1.030 168 V CA -0.638 61.522 62.300 -0.234 0.000 0.881 168 V CB 1.937 33.590 31.823 -0.283 0.000 0.983 168 V HN 0.588 nan 8.190 nan 0.000 0.445 169 V N 5.218 124.908 119.914 -0.374 0.000 2.333 169 V HA 0.358 4.478 4.120 0.000 0.000 0.274 169 V C -0.008 175.740 176.094 -0.576 0.000 1.028 169 V CA -0.647 61.436 62.300 -0.362 0.000 0.851 169 V CB 0.557 32.264 31.823 -0.192 0.000 1.000 169 V HN 0.783 nan 8.190 nan 0.000 0.456 170 H N 4.781 123.481 119.070 -0.616 0.000 2.548 170 H HA 0.519 5.076 4.556 0.000 0.000 0.331 170 H C -0.714 174.269 175.328 -0.574 0.000 1.093 170 H CA -0.474 55.109 56.048 -0.774 0.000 1.367 170 H CB 2.275 31.040 29.762 -1.663 0.000 1.455 170 H HN 0.364 nan 8.280 nan 0.000 0.519 171 L N 2.945 123.888 121.223 -0.468 0.000 2.410 171 L HA 0.285 4.625 4.340 0.000 0.000 0.270 171 L C -0.604 175.955 176.870 -0.519 0.000 0.983 171 L CA -0.346 54.175 54.840 -0.533 0.000 0.822 171 L CB 1.847 43.382 42.059 -0.873 0.000 1.285 171 L HN 0.617 nan 8.230 nan 0.000 0.409 172 E N 4.173 124.225 120.200 -0.246 0.000 2.216 172 E HA 0.525 4.875 4.350 0.000 0.000 0.260 172 E C -1.452 175.106 176.600 -0.070 0.000 0.880 172 E CA -0.637 55.694 56.400 -0.115 0.000 0.765 172 E CB 2.379 32.121 29.700 0.071 0.000 1.174 172 E HN 0.310 nan 8.360 nan 0.000 0.417 173 V N 2.783 122.671 119.914 -0.045 0.000 2.417 173 V HA 0.210 4.330 4.120 0.000 0.000 0.291 173 V C 0.057 176.216 176.094 0.109 0.000 1.024 173 V CA -0.766 61.584 62.300 0.084 0.000 0.861 173 V CB 1.527 33.467 31.823 0.195 0.000 0.985 173 V HN 0.664 nan 8.190 nan 0.000 0.436 174 E N 5.263 125.522 120.200 0.099 0.000 2.167 174 E HA 0.482 4.832 4.350 0.000 0.000 0.284 174 E C -0.878 175.851 176.600 0.215 0.000 1.016 174 E CA -0.386 56.051 56.400 0.062 0.000 0.817 174 E CB 0.680 30.407 29.700 0.044 0.000 1.080 174 E HN 0.979 nan 8.360 nan 0.000 0.397 175 H N 0.275 119.548 119.070 0.338 0.000 2.977 175 H HA 0.387 4.943 4.556 0.000 0.000 0.350 175 H C -1.014 174.370 175.328 0.094 0.000 1.238 175 H CA -1.009 55.231 56.048 0.320 0.000 1.124 175 H CB 0.272 30.128 29.762 0.155 0.000 1.866 175 H HN 0.151 nan 8.280 nan 0.000 0.550 176 V N 1.579 121.440 119.914 -0.089 0.000 2.673 176 V HA 0.009 4.129 4.120 0.000 0.000 0.303 176 V C 1.084 177.161 176.094 -0.028 0.000 1.046 176 V CA 0.015 61.998 62.300 -0.528 0.000 1.126 176 V CB 0.043 31.594 31.823 -0.453 0.000 0.934 176 V HN 0.711 nan 8.190 nan 0.000 0.487 177 R N 6.879 127.314 120.500 -0.108 0.000 2.446 177 R HA 0.107 4.447 4.340 0.000 0.000 0.314 177 R C -1.973 174.261 176.300 -0.109 0.000 1.003 177 R CA -1.085 55.006 56.100 -0.014 0.000 1.018 177 R CB 0.348 30.635 30.300 -0.021 0.000 0.945 177 R HN 0.576 nan 8.270 nan 0.000 0.419 178 P HA -0.023 nan 4.420 nan 0.000 0.268 178 P C -0.747 176.240 177.300 -0.523 0.000 1.208 178 P CA -0.064 62.896 63.100 -0.233 0.000 0.777 178 P CB 0.715 32.325 31.700 -0.151 0.000 0.875 179 T N -0.335 113.926 114.554 -0.489 0.000 2.909 179 T HA 0.623 4.973 4.350 0.000 0.000 0.286 179 T C -0.009 174.335 174.700 -0.592 0.000 1.002 179 T CA -0.538 61.148 62.100 -0.690 0.000 1.074 179 T CB 0.221 68.901 68.868 -0.312 0.000 0.984 179 T HN 0.236 nan 8.240 nan 0.000 0.495 180 F N -0.584 119.355 119.950 -0.017 0.000 2.507 180 F HA 0.564 5.091 4.527 0.000 0.000 0.327 180 F C 0.268 176.046 175.800 -0.036 0.000 1.068 180 F CA -2.190 55.794 58.000 -0.027 0.000 0.965 180 F CB 0.177 39.155 39.000 -0.036 0.000 1.192 180 F HN 0.394 nan 8.300 nan 0.000 0.476 181 D N 1.223 121.727 120.400 0.172 0.000 2.458 181 D HA 0.020 4.660 4.640 0.000 0.000 0.243 181 D C 0.078 176.378 176.300 0.000 0.000 1.146 181 D CA 0.615 54.668 54.000 0.088 0.000 0.877 181 D CB 0.689 41.517 40.800 0.047 0.000 1.176 181 D HN 0.552 nan 8.370 nan 0.000 0.461 182 D N 2.528 122.891 120.400 -0.062 0.000 2.433 182 D HA 0.061 4.701 4.640 0.000 0.000 0.211 182 D C -0.272 175.625 176.300 -0.672 0.000 1.114 182 D CA 0.066 53.840 54.000 -0.376 0.000 0.837 182 D CB 0.439 40.947 40.800 -0.487 0.000 0.984 182 D HN 0.259 nan 8.370 nan 0.000 0.505 183 F N -0.081 119.812 119.950 -0.095 0.000 2.551 183 F HA 0.392 4.920 4.527 0.000 0.000 0.316 183 F C 0.288 176.030 175.800 -0.096 0.000 1.089 183 F CA -1.125 56.834 58.000 -0.068 0.000 0.915 183 F CB 1.301 40.311 39.000 0.017 0.000 1.186 183 F HN -0.317 nan 8.300 nan 0.000 0.456 184 F N 0.586 120.670 119.950 0.223 0.000 2.403 184 F HA 0.262 4.789 4.527 0.000 0.000 0.320 184 F C 1.128 177.018 175.800 0.150 0.000 1.176 184 F CA -0.144 57.946 58.000 0.150 0.000 1.206 184 F CB 0.736 39.814 39.000 0.131 0.000 1.235 184 F HN 0.317 nan 8.300 nan 0.000 0.565 185 T N 4.139 118.899 114.554 0.345 0.000 2.902 185 T HA 0.071 4.421 4.350 0.000 0.000 0.301 185 T C -2.149 172.663 174.700 0.186 0.000 1.012 185 T CA -0.765 61.453 62.100 0.197 0.000 1.151 185 T CB 0.187 69.137 68.868 0.137 0.000 0.946 185 T HN 0.250 nan 8.240 nan 0.000 0.542 186 P HA 0.105 nan 4.420 nan 0.000 0.256 186 P C 0.868 178.199 177.300 0.050 0.000 1.688 186 P CA -0.138 63.028 63.100 0.110 0.000 1.162 186 P CB -0.037 31.703 31.700 0.068 0.000 1.870 187 V N -0.279 119.647 119.914 0.020 0.000 3.174 187 V HA 0.053 4.173 4.120 0.000 0.000 0.254 187 V C 1.113 177.038 176.094 -0.282 0.000 1.120 187 V CA 0.551 62.761 62.300 -0.150 0.000 1.114 187 V CB -1.462 30.203 31.823 -0.264 0.000 0.756 187 V HN 0.117 nan 8.190 nan 0.000 0.467 188 Y N 2.461 122.764 120.300 0.004 0.000 2.506 188 Y HA 0.479 5.029 4.550 0.000 0.000 0.333 188 Y C 0.884 176.787 175.900 0.004 0.000 1.177 188 Y CA -0.438 57.661 58.100 -0.002 0.000 1.292 188 Y CB -0.335 38.120 38.460 -0.009 0.000 1.124 188 Y HN 0.309 nan 8.280 nan 0.000 0.507 189 R N 0.000 120.533 120.500 0.055 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.126 56.100 0.043 0.000 0.921 189 R CB 0.000 30.328 30.300 0.046 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535