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_I 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 0.000 177.572 177.584 -0.020 0.000 1.274 36 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 36 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 37 A N 1.118 123.928 122.820 -0.018 0.000 2.981 37 A HA 0.593 4.913 4.320 0.000 0.000 0.280 37 A C 1.145 178.720 177.584 -0.016 0.000 1.743 37 A CA 0.753 52.781 52.037 -0.016 0.000 1.430 37 A CB -1.083 17.909 19.000 -0.013 0.000 1.085 37 A HN 2.585 nan 8.150 nan 0.000 0.597 38 G N 0.822 109.612 108.800 -0.017 0.000 3.373 38 G HA2 -0.014 3.946 3.960 0.000 0.000 0.685 38 G HA3 -0.014 3.946 3.960 0.000 0.000 0.685 38 G C -0.341 174.546 174.900 -0.022 0.000 1.166 38 G CA -0.547 44.542 45.100 -0.018 0.000 1.063 38 G HN 0.629 nan 8.290 nan 0.000 0.481 39 Q N 0.812 120.598 119.800 -0.024 0.000 2.642 39 Q HA 0.496 4.836 4.340 0.000 0.000 0.319 39 Q C 1.478 177.459 176.000 -0.031 0.000 1.030 39 Q CA 1.086 56.871 55.803 -0.029 0.000 0.943 39 Q CB 0.054 28.774 28.738 -0.029 0.000 1.323 39 Q HN 1.162 nan 8.270 nan 0.000 0.419 40 G N -0.435 108.348 108.800 -0.029 0.000 3.979 40 G HA2 0.189 4.149 3.960 0.000 0.000 0.287 40 G HA3 0.189 4.149 3.960 0.000 0.000 0.287 40 G C -0.320 174.562 174.900 -0.029 0.000 1.011 40 G CA -0.445 44.638 45.100 -0.029 0.000 0.818 40 G HN 0.132 nan 8.290 nan 0.000 0.470 41 K N 0.594 120.976 120.400 -0.030 0.000 2.378 41 K HA 0.733 5.053 4.320 0.000 0.000 0.252 41 K C -0.154 176.425 176.600 -0.035 0.000 0.931 41 K CA -0.683 55.587 56.287 -0.028 0.000 0.794 41 K CB 2.762 35.248 32.500 -0.023 0.000 1.181 41 K HN 0.093 nan 8.250 nan 0.000 0.425 42 A N 1.911 124.710 122.820 -0.035 0.000 2.272 42 A HA 0.416 4.736 4.320 0.000 0.000 0.275 42 A C -0.297 177.266 177.584 -0.034 0.000 1.096 42 A CA -0.530 51.482 52.037 -0.042 0.000 0.822 42 A CB 0.181 19.156 19.000 -0.043 0.000 1.088 42 A HN 0.763 nan 8.150 nan 0.000 0.495 43 I N -0.027 120.521 120.570 -0.036 0.000 2.396 43 I HA 0.340 4.510 4.170 0.000 0.000 0.289 43 I C 0.230 176.335 176.117 -0.021 0.000 1.056 43 I CA -0.039 61.243 61.300 -0.030 0.000 1.365 43 I CB 0.237 38.218 38.000 -0.032 0.000 1.407 43 I HN 0.558 nan 8.210 nan 0.000 0.509 44 K N 6.468 126.857 120.400 -0.018 0.000 2.143 44 K HA 0.714 5.034 4.320 0.000 0.000 0.272 44 K C -0.244 176.348 176.600 -0.014 0.000 1.001 44 K CA -0.625 55.655 56.287 -0.011 0.000 0.915 44 K CB 1.055 33.551 32.500 -0.007 0.000 1.047 44 K HN 0.861 nan 8.250 nan 0.000 0.458 45 A N 4.444 127.261 122.820 -0.004 0.000 2.466 45 A HA 0.212 4.532 4.320 0.000 0.000 0.238 45 A C 0.506 178.085 177.584 -0.009 0.000 1.074 45 A CA -0.461 51.572 52.037 -0.007 0.000 0.774 45 A CB -0.217 18.799 19.000 0.026 0.000 1.015 45 A HN 0.839 nan 8.150 nan 0.000 0.498 46 I N -0.653 119.883 120.570 -0.056 0.000 3.079 46 I HA 0.569 4.739 4.170 0.000 0.000 0.295 46 I C 0.716 176.882 176.117 0.081 0.000 1.094 46 I CA -0.676 60.597 61.300 -0.045 0.000 1.295 46 I CB 0.743 38.638 38.000 -0.175 0.000 1.443 46 I HN 0.694 nan 8.210 nan 0.000 0.607 47 A N 3.005 125.881 122.820 0.093 0.000 2.545 47 A HA 0.403 4.723 4.320 0.000 0.000 0.253 47 A C 1.274 179.003 177.584 0.243 0.000 1.074 47 A CA 0.576 52.694 52.037 0.134 0.000 0.760 47 A CB -1.028 18.027 19.000 0.092 0.000 1.005 47 A HN 1.750 nan 8.150 nan 0.000 0.506 48 G N 1.094 110.003 108.800 0.182 0.000 2.217 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 48 G C -0.002 174.925 174.900 0.044 0.000 0.990 48 G CA 0.567 45.733 45.100 0.111 0.000 0.627 48 G HN 0.815 nan 8.290 nan 0.000 0.522 49 Y N 1.230 121.535 120.300 0.008 0.000 2.534 49 Y HA 0.731 5.281 4.550 0.000 0.000 0.329 49 Y C 0.801 176.671 175.900 -0.050 0.000 1.154 49 Y CA -0.523 57.566 58.100 -0.018 0.000 1.192 49 Y CB 2.082 40.532 38.460 -0.017 0.000 1.275 49 Y HN 0.547 nan 8.280 nan 0.000 0.491 50 S N 0.128 115.844 115.700 0.026 0.000 2.685 50 S HA 0.801 5.271 4.470 0.000 0.000 0.282 50 S C -1.388 173.109 174.600 -0.173 0.000 1.159 50 S CA -0.907 57.264 58.200 -0.049 0.000 0.833 50 S CB 1.574 64.752 63.200 -0.037 0.000 1.151 50 S HN 0.464 nan 8.310 nan 0.000 0.485 51 I N 1.708 122.226 120.570 -0.087 0.000 2.410 51 I HA 0.372 4.542 4.170 0.000 0.000 0.286 51 I C -0.529 175.610 176.117 0.038 0.000 1.009 51 I CA -0.455 60.812 61.300 -0.055 0.000 1.111 51 I CB 2.083 40.091 38.000 0.013 0.000 1.262 51 I HN 0.567 nan 8.210 nan 0.000 0.443 52 S N 6.409 122.183 115.700 0.122 0.000 2.457 52 S HA 0.462 4.932 4.470 0.000 0.000 0.289 52 S C -0.421 174.370 174.600 0.318 0.000 1.163 52 S CA -0.770 57.625 58.200 0.324 0.000 1.078 52 S CB 0.809 64.360 63.200 0.585 0.000 0.987 52 S HN 0.431 nan 8.310 nan 0.000 0.482 53 K N 2.297 122.879 120.400 0.304 0.000 2.316 53 K HA 0.685 5.005 4.320 0.000 0.000 0.251 53 K C -1.009 175.810 176.600 0.365 0.000 0.934 53 K CA -0.819 55.591 56.287 0.205 0.000 0.802 53 K CB 1.939 34.542 32.500 0.171 0.000 1.171 53 K HN 0.747 nan 8.250 nan 0.000 0.426 54 W N 0.866 122.204 121.300 0.064 0.000 3.005 54 W HA 0.375 5.035 4.660 0.000 0.000 0.343 54 W C -1.457 175.028 176.519 -0.056 0.000 1.243 54 W CA -0.788 56.568 57.345 0.017 0.000 1.186 54 W CB 0.561 30.022 29.460 0.003 0.000 1.453 54 W HN 0.656 nan 8.180 nan 0.000 0.575 55 E N 1.536 121.826 120.200 0.149 0.000 2.404 55 E HA 0.888 5.238 4.350 0.000 0.000 0.264 55 E C -1.380 175.216 176.600 -0.007 0.000 0.946 55 E CA -1.587 54.724 56.400 -0.148 0.000 0.806 55 E CB 2.255 31.718 29.700 -0.394 0.000 1.334 55 E HN 0.997 nan 8.360 nan 0.000 0.429 56 A N 0.656 123.392 122.820 -0.141 0.000 2.488 56 A HA 0.477 4.797 4.320 0.000 0.000 0.295 56 A C -0.978 176.534 177.584 -0.119 0.000 1.045 56 A CA -0.669 51.327 52.037 -0.068 0.000 0.703 56 A CB 2.007 20.994 19.000 -0.023 0.000 1.271 56 A HN 0.383 nan 8.150 nan 0.000 0.400 57 S N 0.968 116.620 115.700 -0.080 0.000 2.565 57 S HA 0.573 5.043 4.470 0.000 0.000 0.274 57 S C 0.923 175.490 174.600 -0.055 0.000 1.309 57 S CA 0.303 58.459 58.200 -0.073 0.000 1.043 57 S CB 0.400 63.570 63.200 -0.050 0.000 0.939 57 S HN 1.706 nan 8.310 nan 0.000 0.504 58 S N 3.577 119.248 115.700 -0.048 0.000 2.624 58 S HA 0.383 4.853 4.470 0.000 0.000 0.263 58 S C -0.645 173.941 174.600 -0.023 0.000 1.287 58 S CA -0.622 57.559 58.200 -0.032 0.000 0.990 58 S CB 0.437 63.624 63.200 -0.021 0.000 0.950 58 S HN 0.704 nan 8.310 nan 0.000 0.561 59 D N 0.497 120.886 120.400 -0.017 0.000 2.269 59 D HA 0.541 5.181 4.640 0.000 0.000 0.244 59 D C 0.241 176.534 176.300 -0.012 0.000 0.992 59 D CA -0.313 53.678 54.000 -0.014 0.000 0.894 59 D CB 1.721 42.513 40.800 -0.013 0.000 1.248 59 D HN 0.872 nan 8.370 nan 0.000 0.468 60 A N 1.252 124.066 122.820 -0.011 0.000 2.615 60 A HA 0.202 4.522 4.320 0.000 0.000 0.230 60 A C 0.124 177.699 177.584 -0.014 0.000 1.062 60 A CA 0.428 52.457 52.037 -0.013 0.000 0.758 60 A CB 0.068 19.061 19.000 -0.012 0.000 0.995 60 A HN 0.624 nan 8.150 nan 0.000 0.511 61 I N 1.250 121.806 120.570 -0.023 0.000 2.610 61 I HA 0.438 4.608 4.170 0.000 0.000 0.289 61 I C 0.221 176.307 176.117 -0.052 0.000 1.163 61 I CA -0.327 60.953 61.300 -0.033 0.000 1.044 61 I CB 2.072 40.049 38.000 -0.038 0.000 1.251 61 I HN 0.883 nan 8.210 nan 0.000 0.424 62 T N 4.115 118.640 114.554 -0.048 0.000 2.904 62 T HA 0.672 5.022 4.350 0.000 0.000 0.290 62 T C 0.598 175.242 174.700 -0.092 0.000 1.018 62 T CA -0.336 61.732 62.100 -0.054 0.000 1.075 62 T CB 1.418 70.268 68.868 -0.030 0.000 0.986 62 T HN 0.867 nan 8.240 nan 0.000 0.523 63 A N 2.834 125.601 122.820 -0.089 0.000 2.603 63 A HA 0.247 4.567 4.320 0.000 0.000 0.235 63 A C 1.326 178.835 177.584 -0.125 0.000 1.035 63 A CA -0.002 51.965 52.037 -0.117 0.000 0.755 63 A CB -0.491 18.469 19.000 -0.067 0.000 0.954 63 A HN 0.994 nan 8.150 nan 0.000 0.511 64 K N -1.489 118.777 120.400 -0.222 0.000 3.495 64 K HA -0.259 4.061 4.320 0.000 0.000 0.315 64 K C 0.592 177.170 176.600 -0.036 0.000 1.301 64 K CA 1.546 57.770 56.287 -0.103 0.000 0.985 64 K CB -2.819 29.714 32.500 0.055 0.000 1.244 64 K HN 1.612 nan 8.250 nan 0.000 0.433 65 A N 0.856 123.605 122.820 -0.118 0.000 2.327 65 A HA 0.518 4.838 4.320 0.000 0.000 0.255 65 A C 0.281 177.897 177.584 0.053 0.000 1.099 65 A CA 0.559 52.591 52.037 -0.008 0.000 0.801 65 A CB 0.472 19.459 19.000 -0.021 0.000 1.062 65 A HN 0.178 nan 8.150 nan 0.000 0.496 66 T N 2.243 116.886 114.554 0.148 0.000 3.103 66 T HA 0.258 4.608 4.350 0.000 0.000 0.352 66 T C -0.688 174.149 174.700 0.229 0.000 1.048 66 T CA -0.619 61.638 62.100 0.262 0.000 1.175 66 T CB 0.050 69.141 68.868 0.372 0.000 1.029 66 T HN 0.652 nan 8.240 nan 0.000 0.498 67 N N 1.853 120.651 118.700 0.164 0.000 2.371 67 N HA 0.567 5.307 4.740 0.000 0.000 0.243 67 N C -0.009 175.565 175.510 0.108 0.000 1.287 67 N CA -0.503 52.611 53.050 0.107 0.000 0.911 67 N CB 0.485 39.002 38.487 0.051 0.000 1.142 67 N HN 0.731 nan 8.380 nan 0.000 0.451 68 A N 1.180 124.002 122.820 0.004 0.000 3.127 68 A HA 0.283 4.604 4.320 0.000 0.000 0.319 68 A C 0.182 177.638 177.584 -0.214 0.000 1.104 68 A CA -0.729 51.190 52.037 -0.196 0.000 0.802 68 A CB -0.304 18.594 19.000 -0.171 0.000 1.193 68 A HN 0.622 nan 8.150 nan 0.000 0.479 69 M N 0.530 120.025 119.600 -0.176 0.000 2.198 69 M HA 0.577 5.057 4.480 0.000 0.000 0.315 69 M C 0.158 176.354 176.300 -0.173 0.000 1.134 69 M CA 0.077 55.297 55.300 -0.133 0.000 1.171 69 M CB 0.359 32.906 32.600 -0.089 0.000 1.413 69 M HN 0.526 nan 8.290 nan 0.000 0.467 70 S N 0.597 116.227 115.700 -0.117 0.000 2.607 70 S HA 0.724 5.194 4.470 0.000 0.000 0.303 70 S C -0.441 174.124 174.600 -0.058 0.000 1.086 70 S CA -0.992 57.142 58.200 -0.110 0.000 0.995 70 S CB 1.379 64.524 63.200 -0.093 0.000 1.084 70 S HN 0.546 nan 8.310 nan 0.000 0.507 71 I N 2.090 122.632 120.570 -0.047 0.000 2.556 71 I HA 0.252 4.422 4.170 0.000 0.000 0.284 71 I C 0.366 176.490 176.117 0.011 0.000 1.114 71 I CA 0.724 62.046 61.300 0.037 0.000 1.418 71 I CB 0.637 38.658 38.000 0.034 0.000 1.394 71 I HN 0.710 nan 8.210 nan 0.000 0.552 72 T N 7.166 121.736 114.554 0.026 0.000 2.864 72 T HA 0.469 4.819 4.350 0.000 0.000 0.299 72 T C -0.199 174.279 174.700 -0.370 0.000 1.011 72 T CA -0.640 61.383 62.100 -0.128 0.000 0.975 72 T CB 0.524 69.320 68.868 -0.120 0.000 0.962 72 T HN 0.081 nan 8.240 nan 0.000 0.448 73 L N 4.676 125.660 121.223 -0.398 0.000 2.483 73 L HA 0.291 4.631 4.340 0.000 0.000 0.276 73 L C -1.926 174.547 176.870 -0.661 0.000 1.213 73 L CA -1.260 53.184 54.840 -0.659 0.000 0.843 73 L CB -0.487 41.333 42.059 -0.398 0.000 1.107 73 L HN 0.373 nan 8.230 nan 0.000 0.487 74 P HA 0.041 nan 4.420 nan 0.000 0.271 74 P C 0.656 177.813 177.300 -0.239 0.000 1.218 74 P CA -0.229 62.600 63.100 -0.451 0.000 0.780 74 P CB 0.430 31.908 31.700 -0.370 0.000 0.901 75 H N 2.900 121.851 119.070 -0.198 0.000 2.297 75 H HA -0.243 4.313 4.556 0.000 0.000 0.289 75 H C 0.976 176.232 175.328 -0.120 0.000 1.105 75 H CA 2.461 58.425 56.048 -0.139 0.000 1.219 75 H CB -0.063 29.642 29.762 -0.096 0.000 1.351 75 H HN 0.455 nan 8.280 nan 0.000 0.481 76 E N 0.360 120.614 120.200 0.090 0.000 2.273 76 E HA -0.117 4.233 4.350 0.000 0.000 0.198 76 E C 2.218 178.785 176.600 -0.055 0.000 1.002 76 E CA 0.887 57.316 56.400 0.049 0.000 0.828 76 E CB -0.212 29.512 29.700 0.041 0.000 0.747 76 E HN 0.506 nan 8.360 nan 0.000 0.491 77 L N -0.169 120.975 121.223 -0.132 0.000 2.640 77 L HA 0.172 4.512 4.340 0.000 0.000 0.230 77 L C 1.327 178.072 176.870 -0.208 0.000 1.123 77 L CA 0.005 54.736 54.840 -0.182 0.000 0.900 77 L CB 0.304 42.228 42.059 -0.224 0.000 1.146 77 L HN -0.013 nan 8.230 nan 0.000 0.484 78 S N -0.349 115.206 115.700 -0.241 0.000 2.522 78 S HA -0.032 4.438 4.470 0.000 0.000 0.227 78 S C 1.189 175.667 174.600 -0.203 0.000 0.986 78 S CA 0.282 58.328 58.200 -0.258 0.000 0.929 78 S CB -0.129 62.848 63.200 -0.371 0.000 0.769 78 S HN 0.579 nan 8.310 nan 0.000 0.529 79 S N 1.368 116.968 115.700 -0.168 0.000 2.576 79 S HA 0.168 4.638 4.470 0.000 0.000 0.272 79 S C 0.889 175.425 174.600 -0.106 0.000 1.352 79 S CA -0.410 57.718 58.200 -0.119 0.000 1.021 79 S CB 0.676 63.825 63.200 -0.086 0.000 0.887 79 S HN 0.088 nan 8.310 nan 0.000 0.542 80 E N 1.097 121.248 120.200 -0.083 0.000 2.077 80 E HA -0.068 4.282 4.350 0.000 0.000 0.193 80 E C 1.876 178.433 176.600 -0.072 0.000 0.989 80 E CA 1.332 57.688 56.400 -0.073 0.000 0.800 80 E CB -0.301 29.365 29.700 -0.056 0.000 0.746 80 E HN 0.767 nan 8.360 nan 0.000 0.452 81 K N 0.619 120.978 120.400 -0.068 0.000 2.074 81 K HA -0.127 4.193 4.320 0.000 0.000 0.209 81 K C 1.503 178.050 176.600 -0.088 0.000 1.048 81 K CA 1.638 57.884 56.287 -0.068 0.000 0.926 81 K CB -0.153 32.310 32.500 -0.061 0.000 0.713 81 K HN 0.068 nan 8.250 nan 0.000 0.444 82 N N 0.364 119.001 118.700 -0.106 0.000 2.251 82 N HA -0.046 4.694 4.740 0.000 0.000 0.181 82 N C 1.002 176.425 175.510 -0.144 0.000 1.019 82 N CA 0.840 53.807 53.050 -0.139 0.000 0.862 82 N CB -0.067 38.327 38.487 -0.155 0.000 0.992 82 N HN 0.202 nan 8.380 nan 0.000 0.429 83 K N 1.036 121.360 120.400 -0.126 0.000 2.589 83 K HA -0.083 4.237 4.320 0.000 0.000 0.195 83 K C 0.380 176.928 176.600 -0.086 0.000 1.042 83 K CA 0.742 56.961 56.287 -0.113 0.000 0.940 83 K CB 0.003 32.442 32.500 -0.102 0.000 0.776 83 K HN 0.374 nan 8.250 nan 0.000 0.487 84 E N 0.076 120.226 120.200 -0.084 0.000 2.583 84 E HA 0.124 4.474 4.350 0.000 0.000 0.213 84 E C -0.534 176.031 176.600 -0.059 0.000 0.989 84 E CA -0.211 56.154 56.400 -0.059 0.000 0.991 84 E CB 0.546 30.215 29.700 -0.051 0.000 1.040 84 E HN 0.141 nan 8.360 nan 0.000 0.481 85 L N 2.310 123.480 121.223 -0.087 0.000 2.410 85 L HA 0.146 4.486 4.340 0.000 0.000 0.273 85 L C 0.484 177.341 176.870 -0.022 0.000 1.152 85 L CA 0.021 54.810 54.840 -0.085 0.000 0.855 85 L CB 0.454 42.419 42.059 -0.156 0.000 1.129 85 L HN -0.141 nan 8.230 nan 0.000 0.463 86 K N 2.574 122.980 120.400 0.010 0.000 2.350 86 K HA 0.248 4.568 4.320 0.000 0.000 0.279 86 K C -0.493 176.245 176.600 0.230 0.000 1.027 86 K CA -0.440 55.907 56.287 0.099 0.000 0.969 86 K CB 1.327 33.891 32.500 0.107 0.000 0.954 86 K HN 0.288 nan 8.250 nan 0.000 0.474 87 V N 2.315 122.372 119.914 0.239 0.000 2.785 87 V HA 0.190 4.310 4.120 0.000 0.000 0.300 87 V C 1.076 177.345 176.094 0.293 0.000 1.062 87 V CA 0.154 62.632 62.300 0.296 0.000 1.029 87 V CB 1.505 33.466 31.823 0.230 0.000 1.024 87 V HN 1.078 nan 8.190 nan 0.000 0.477 88 G N 3.727 112.672 108.800 0.241 0.000 2.694 88 G HA2 0.292 4.252 3.960 0.000 0.000 0.212 88 G HA3 0.292 4.252 3.960 0.000 0.000 0.212 88 G C 0.158 175.106 174.900 0.080 0.000 2.030 88 G CA -0.492 44.640 45.100 0.052 0.000 0.731 88 G HN 0.535 nan 8.290 nan 0.000 0.795 89 R N -0.995 119.537 120.500 0.054 0.000 2.573 89 R HA 0.671 5.011 4.340 0.000 0.000 0.272 89 R C -1.353 175.048 176.300 0.167 0.000 1.009 89 R CA -0.444 55.715 56.100 0.098 0.000 1.059 89 R CB 2.234 32.558 30.300 0.040 0.000 1.112 89 R HN 0.169 nan 8.270 nan 0.000 0.517 90 V N 2.716 122.776 119.914 0.244 0.000 2.623 90 V HA 0.345 4.465 4.120 0.000 0.000 0.304 90 V C -1.250 175.029 176.094 0.308 0.000 1.054 90 V CA -0.828 61.631 62.300 0.266 0.000 0.882 90 V CB 1.888 33.922 31.823 0.351 0.000 1.002 90 V HN 0.463 nan 8.190 nan 0.000 0.424 91 L N 5.481 126.827 121.223 0.205 0.000 2.346 91 L HA 0.802 5.142 4.340 0.000 0.000 0.274 91 L C -1.116 175.889 176.870 0.224 0.000 1.007 91 L CA -0.293 54.679 54.840 0.220 0.000 0.818 91 L CB 1.677 43.841 42.059 0.175 0.000 1.284 91 L HN 0.691 nan 8.230 nan 0.000 0.424 92 L N 5.699 127.088 121.223 0.275 0.000 2.438 92 L HA 0.666 5.006 4.340 0.000 0.000 0.270 92 L C -1.744 175.310 176.870 0.307 0.000 0.972 92 L CA -0.309 54.660 54.840 0.214 0.000 0.831 92 L CB 1.254 43.452 42.059 0.231 0.000 1.273 92 L HN 0.859 nan 8.230 nan 0.000 0.405 93 W N 4.463 125.814 121.300 0.085 0.000 3.062 93 W HA 0.628 5.288 4.660 0.000 0.000 0.336 93 W C -2.426 174.178 176.519 0.142 0.000 1.224 93 W CA -1.162 56.236 57.345 0.087 0.000 1.159 93 W CB 1.097 30.582 29.460 0.041 0.000 1.454 93 W HN 0.297 nan 8.180 nan 0.000 0.569 94 L N 1.923 123.369 121.223 0.371 0.000 2.334 94 L HA 0.811 5.151 4.340 0.000 0.000 0.273 94 L C 0.504 177.569 176.870 0.325 0.000 1.013 94 L CA -0.878 54.090 54.840 0.212 0.000 0.816 94 L CB 1.909 44.068 42.059 0.167 0.000 1.278 94 L HN 0.682 nan 8.230 nan 0.000 0.431 95 G N 3.338 112.260 108.800 0.202 0.000 2.605 95 G HA2 0.658 4.618 3.960 0.000 0.000 0.304 95 G HA3 0.658 4.618 3.960 0.000 0.000 0.304 95 G C -0.769 174.213 174.900 0.136 0.000 1.333 95 G CA -0.356 44.890 45.100 0.244 0.000 0.973 95 G HN 0.338 nan 8.290 nan 0.000 0.507 96 L N 1.971 123.271 121.223 0.127 0.000 2.313 96 L HA 0.546 4.886 4.340 0.000 0.000 0.268 96 L C -0.160 176.753 176.870 0.071 0.000 1.010 96 L CA -1.358 53.531 54.840 0.082 0.000 0.814 96 L CB 1.578 43.683 42.059 0.076 0.000 1.304 96 L HN 0.096 nan 8.230 nan 0.000 0.441 97 L N 1.771 123.023 121.223 0.050 0.000 2.397 97 L HA 0.193 4.533 4.340 0.000 0.000 0.271 97 L C -1.295 175.599 176.870 0.040 0.000 1.148 97 L CA -1.313 53.552 54.840 0.042 0.000 0.825 97 L CB 0.531 42.608 42.059 0.029 0.000 1.117 97 L HN 0.338 nan 8.230 nan 0.000 0.456 98 P HA -0.168 nan 4.420 nan 0.000 0.216 98 P C 1.663 178.979 177.300 0.027 0.000 1.150 98 P CA 1.540 64.660 63.100 0.033 0.000 0.843 98 P CB 0.294 32.012 31.700 0.029 0.000 0.787 99 S N -1.109 114.605 115.700 0.023 0.000 2.382 99 S HA -0.082 4.388 4.470 0.000 0.000 0.228 99 S C 1.055 175.665 174.600 0.016 0.000 1.027 99 S CA 0.436 58.646 58.200 0.017 0.000 0.991 99 S CB -1.746 61.462 63.200 0.014 0.000 0.823 99 S HN -0.077 nan 8.310 nan 0.000 0.469 100 V N 3.283 123.208 119.914 0.019 0.000 2.707 100 V HA 0.210 4.330 4.120 0.000 0.000 0.291 100 V C 0.877 176.981 176.094 0.016 0.000 1.002 100 V CA 0.356 62.666 62.300 0.016 0.000 1.200 100 V CB -1.892 29.945 31.823 0.023 0.000 0.854 100 V HN 0.692 nan 8.190 nan 0.000 0.462 101 A N 4.747 127.573 122.820 0.009 0.000 2.256 101 A HA 0.977 5.297 4.320 0.000 0.000 0.318 101 A C 0.749 178.336 177.584 0.005 0.000 1.103 101 A CA 0.224 52.266 52.037 0.009 0.000 0.860 101 A CB 1.086 20.089 19.000 0.006 0.000 1.182 101 A HN 2.151 nan 8.150 nan 0.000 0.501 102 G N -0.496 108.310 108.800 0.009 0.000 2.582 102 G HA2 0.059 4.019 3.960 0.000 0.000 0.222 102 G HA3 0.059 4.019 3.960 0.000 0.000 0.222 102 G C -0.320 174.596 174.900 0.026 0.000 1.311 102 G CA -0.010 45.095 45.100 0.008 0.000 0.915 102 G HN 1.053 nan 8.290 nan 0.000 0.528 103 R N -0.364 120.160 120.500 0.040 0.000 2.494 103 R HA 0.651 4.991 4.340 0.000 0.000 0.305 103 R C -0.407 175.957 176.300 0.107 0.000 0.959 103 R CA -0.946 55.203 56.100 0.081 0.000 0.864 103 R CB 0.699 31.066 30.300 0.112 0.000 1.159 103 R HN 0.494 nan 8.270 nan 0.000 0.446 104 I N 3.606 124.246 120.570 0.117 0.000 2.474 104 I HA 0.447 4.617 4.170 0.000 0.000 0.294 104 I C -0.299 175.939 176.117 0.202 0.000 1.005 104 I CA -0.761 60.627 61.300 0.147 0.000 1.113 104 I CB 1.663 39.727 38.000 0.107 0.000 1.289 104 I HN 0.596 nan 8.210 nan 0.000 0.436 105 K N 3.643 124.214 120.400 0.284 0.000 2.435 105 K HA 0.934 5.254 4.320 0.000 0.000 0.251 105 K C -1.143 175.756 176.600 0.498 0.000 0.954 105 K CA -0.766 55.712 56.287 0.318 0.000 0.820 105 K CB 3.272 35.855 32.500 0.139 0.000 1.292 105 K HN 0.783 nan 8.250 nan 0.000 0.436 106 A N 0.611 123.740 122.820 0.515 0.000 2.609 106 A HA 0.848 5.168 4.320 0.000 0.000 0.291 106 A C -1.358 176.362 177.584 0.228 0.000 1.096 106 A CA -0.699 51.570 52.037 0.387 0.000 0.684 106 A CB 0.960 20.098 19.000 0.230 0.000 1.282 106 A HN 1.061 nan 8.150 nan 0.000 0.412 107 C N -1.260 118.081 119.300 0.068 0.000 3.231 107 C HA 0.770 5.230 4.460 0.000 0.000 0.343 107 C C -1.538 173.498 174.990 0.075 0.000 1.349 107 C CA -0.642 58.431 59.018 0.092 0.000 1.209 107 C CB 0.588 28.273 27.740 -0.092 0.000 1.475 107 C HN 1.167 nan 8.230 nan 0.000 0.460 108 V N 1.813 121.783 119.914 0.094 0.000 2.448 108 V HA 0.907 5.027 4.120 0.000 0.000 0.295 108 V C 0.520 176.640 176.094 0.044 0.000 1.025 108 V CA 0.807 63.071 62.300 -0.060 0.000 0.859 108 V CB 0.935 32.563 31.823 -0.325 0.000 0.988 108 V HN 1.719 nan 8.190 nan 0.000 0.431 109 A N 3.916 126.811 122.820 0.125 0.000 2.581 109 A HA 0.765 5.085 4.320 0.000 0.000 0.290 109 A C -0.703 176.989 177.584 0.181 0.000 1.119 109 A CA -0.830 51.308 52.037 0.168 0.000 0.670 109 A CB 1.153 20.212 19.000 0.097 0.000 1.280 109 A HN 0.693 nan 8.150 nan 0.000 0.425 110 E N 0.793 121.079 120.200 0.144 0.000 2.392 110 E HA 0.210 4.560 4.350 0.000 0.000 0.256 110 E C -0.690 176.009 176.600 0.166 0.000 1.145 110 E CA -0.413 56.056 56.400 0.115 0.000 0.929 110 E CB 0.417 30.167 29.700 0.083 0.000 0.998 110 E HN 0.431 nan 8.360 nan 0.000 0.442 111 K N 1.802 122.281 120.400 0.133 0.000 2.504 111 K HA -0.111 4.209 4.320 0.000 0.000 0.278 111 K C -0.160 176.527 176.600 0.144 0.000 1.025 111 K CA 0.624 57.014 56.287 0.172 0.000 1.093 111 K CB 0.216 32.769 32.500 0.088 0.000 0.873 111 K HN 0.253 nan 8.250 nan 0.000 0.483 112 Q N 1.562 121.474 119.800 0.188 0.000 2.274 112 Q HA 0.378 4.718 4.340 0.000 0.000 0.260 112 Q C 0.385 176.416 176.000 0.051 0.000 0.974 112 Q CA -0.044 55.780 55.803 0.035 0.000 0.876 112 Q CB 1.827 30.458 28.738 -0.178 0.000 1.297 112 Q HN 0.662 nan 8.270 nan 0.000 0.446 113 A N 2.756 125.588 122.820 0.020 0.000 1.902 113 A HA -0.092 4.229 4.320 0.000 0.000 0.217 113 A C 0.421 178.022 177.584 0.028 0.000 1.181 113 A CA 1.266 53.319 52.037 0.026 0.000 0.623 113 A CB 0.036 19.044 19.000 0.015 0.000 0.818 113 A HN 0.575 nan 8.150 nan 0.000 0.443 114 Q N -1.891 117.911 119.800 0.004 0.000 2.339 114 Q HA 0.688 5.029 4.340 0.000 0.000 0.268 114 Q C 0.568 176.551 176.000 -0.029 0.000 1.027 114 Q CA 0.300 56.108 55.803 0.008 0.000 0.759 114 Q CB 1.500 30.241 28.738 0.004 0.000 1.244 114 Q HN 0.299 nan 8.270 nan 0.000 0.464 115 A N 3.830 126.672 122.820 0.036 0.000 1.869 115 A HA -0.259 4.061 4.320 0.000 0.000 0.218 115 A C 1.553 179.131 177.584 -0.010 0.000 1.203 115 A CA 1.915 53.970 52.037 0.030 0.000 0.638 115 A CB -0.495 18.665 19.000 0.267 0.000 0.831 115 A HN 0.865 nan 8.150 nan 0.000 0.450 116 E N -0.525 119.734 120.200 0.097 0.000 2.136 116 E HA -0.308 4.042 4.350 0.000 0.000 0.208 116 E C 2.250 178.913 176.600 0.104 0.000 1.035 116 E CA 1.589 58.059 56.400 0.118 0.000 0.838 116 E CB -0.596 29.139 29.700 0.059 0.000 0.748 116 E HN 0.641 nan 8.360 nan 0.000 0.459 117 A N 1.078 123.899 122.820 0.002 0.000 2.125 117 A HA -0.057 4.263 4.320 0.000 0.000 0.219 117 A C 2.381 179.917 177.584 -0.079 0.000 1.156 117 A CA 1.651 53.672 52.037 -0.026 0.000 0.671 117 A CB -0.427 18.545 19.000 -0.046 0.000 0.794 117 A HN 0.294 nan 8.150 nan 0.000 0.459 118 A N -0.417 122.258 122.820 -0.242 0.000 1.892 118 A HA -0.126 4.194 4.320 0.000 0.000 0.218 118 A C 1.801 179.234 177.584 -0.251 0.000 1.188 118 A CA 1.660 53.439 52.037 -0.431 0.000 0.631 118 A CB -0.876 17.495 19.000 -1.048 0.000 0.822 118 A HN 0.526 nan 8.150 nan 0.000 0.447 119 F N 0.097 119.986 119.950 -0.103 0.000 2.408 119 F HA -0.132 4.396 4.527 0.000 0.000 0.300 119 F C 2.536 178.311 175.800 -0.042 0.000 1.090 119 F CA 1.450 59.423 58.000 -0.044 0.000 1.427 119 F CB -0.253 38.708 39.000 -0.066 0.000 1.070 119 F HN 0.338 nan 8.300 nan 0.000 0.549 120 Q N -0.430 119.428 119.800 0.097 0.000 2.398 120 Q HA 0.001 4.341 4.340 0.000 0.000 0.204 120 Q C 1.901 177.913 176.000 0.020 0.000 0.932 120 Q CA 1.183 57.014 55.803 0.047 0.000 0.916 120 Q CB 0.329 29.081 28.738 0.022 0.000 1.024 120 Q HN 0.504 nan 8.270 nan 0.000 0.504 121 V N -4.510 115.405 119.914 0.001 0.000 3.562 121 V HA 0.428 4.548 4.120 0.000 0.000 0.270 121 V C 0.806 176.907 176.094 0.011 0.000 1.418 121 V CA -0.108 62.191 62.300 -0.001 0.000 1.033 121 V CB -0.050 31.765 31.823 -0.013 0.000 0.820 121 V HN 0.048 nan 8.190 nan 0.000 0.441 122 A N 1.140 123.966 122.820 0.010 0.000 2.540 122 A HA 0.423 4.743 4.320 0.000 0.000 0.239 122 A C 0.868 178.505 177.584 0.089 0.000 1.061 122 A CA 0.133 52.212 52.037 0.071 0.000 0.758 122 A CB -0.072 18.952 19.000 0.041 0.000 0.991 122 A HN 0.551 nan 8.150 nan 0.000 0.502 123 L N 0.960 122.265 121.223 0.138 0.000 2.627 123 L HA 0.296 4.636 4.340 0.000 0.000 0.233 123 L C 0.899 177.719 176.870 -0.083 0.000 1.144 123 L CA 0.803 55.664 54.840 0.036 0.000 0.892 123 L CB -0.908 41.164 42.059 0.021 0.000 1.039 123 L HN 0.854 nan 8.230 nan 0.000 0.442 124 A N -0.588 122.174 122.820 -0.097 0.000 2.590 124 A HA 0.637 4.957 4.320 0.000 0.000 0.296 124 A C -1.364 176.164 177.584 -0.094 0.000 1.050 124 A CA -0.434 51.440 52.037 -0.272 0.000 0.697 124 A CB 1.390 19.923 19.000 -0.778 0.000 1.277 124 A HN -0.202 nan 8.150 nan 0.000 0.411 125 V N 0.928 120.829 119.914 -0.022 0.000 2.623 125 V HA 0.711 4.831 4.120 0.000 0.000 0.304 125 V C 0.453 176.613 176.094 0.111 0.000 1.054 125 V CA -0.204 62.161 62.300 0.108 0.000 0.882 125 V CB 1.723 33.665 31.823 0.198 0.000 1.002 125 V HN 1.802 nan 8.190 nan 0.000 0.424 126 A N 2.933 125.850 122.820 0.161 0.000 2.354 126 A HA 0.602 4.922 4.320 0.000 0.000 0.281 126 A C -0.326 177.362 177.584 0.173 0.000 1.174 126 A CA 0.028 52.158 52.037 0.156 0.000 0.828 126 A CB 0.155 19.266 19.000 0.186 0.000 1.099 126 A HN 0.788 nan 8.150 nan 0.000 0.516 127 D N 2.205 122.683 120.400 0.130 0.000 2.549 127 D HA 0.237 4.877 4.640 0.000 0.000 0.251 127 D C 1.231 177.589 176.300 0.097 0.000 1.153 127 D CA 0.231 54.301 54.000 0.116 0.000 0.861 127 D CB 1.677 42.527 40.800 0.084 0.000 1.207 127 D HN 0.421 nan 8.370 nan 0.000 0.543 128 S N 1.838 117.600 115.700 0.104 0.000 2.465 128 S HA -0.196 4.274 4.470 0.000 0.000 0.241 128 S C 1.657 176.295 174.600 0.064 0.000 1.000 128 S CA 1.420 59.672 58.200 0.088 0.000 0.964 128 S CB -0.260 62.993 63.200 0.088 0.000 0.763 128 S HN 0.389 nan 8.310 nan 0.000 0.512 129 S N 0.598 116.332 115.700 0.057 0.000 2.527 129 S HA 0.200 4.670 4.470 0.000 0.000 0.222 129 S C 0.751 175.370 174.600 0.031 0.000 0.985 129 S CA -0.363 57.861 58.200 0.040 0.000 0.921 129 S CB -0.162 63.059 63.200 0.035 0.000 0.772 129 S HN 0.301 nan 8.310 nan 0.000 0.529 130 K N 1.370 121.790 120.400 0.034 0.000 2.127 130 K HA 0.335 4.655 4.320 0.000 0.000 0.240 130 K C 1.018 177.630 176.600 0.020 0.000 1.024 130 K CA -0.568 55.733 56.287 0.024 0.000 0.918 130 K CB 0.321 32.836 32.500 0.024 0.000 1.108 130 K HN 0.035 nan 8.250 nan 0.000 0.485 131 E N 0.379 120.585 120.200 0.009 0.000 2.072 131 E HA -0.050 4.300 4.350 0.000 0.000 0.191 131 E C 0.174 176.774 176.600 -0.001 0.000 0.985 131 E CA 0.951 57.352 56.400 0.002 0.000 0.801 131 E CB 0.184 29.880 29.700 -0.007 0.000 0.750 131 E HN 0.200 nan 8.360 nan 0.000 0.452 132 V N 2.066 121.979 119.914 -0.001 0.000 2.334 132 V HA 0.136 4.256 4.120 0.000 0.000 0.281 132 V C 0.184 176.292 176.094 0.023 0.000 1.016 132 V CA -0.424 61.873 62.300 -0.005 0.000 0.832 132 V CB 1.726 33.536 31.823 -0.021 0.000 0.999 132 V HN -0.186 nan 8.190 nan 0.000 0.439 133 V N 4.995 124.938 119.914 0.047 0.000 2.096 133 V HA 0.692 4.812 4.120 0.000 0.000 0.259 133 V C 0.623 176.802 176.094 0.141 0.000 1.420 133 V CA 0.347 62.705 62.300 0.096 0.000 1.336 133 V CB -0.273 31.623 31.823 0.122 0.000 1.394 133 V HN 0.985 nan 8.190 nan 0.000 0.494 134 A N 2.521 125.404 122.820 0.106 0.000 2.609 134 A HA 0.973 5.293 4.320 0.000 0.000 0.291 134 A C -0.783 176.841 177.584 0.066 0.000 1.096 134 A CA -0.217 51.901 52.037 0.136 0.000 0.684 134 A CB 1.873 20.933 19.000 0.100 0.000 1.282 134 A HN 0.988 nan 8.150 nan 0.000 0.412 135 A N 0.612 123.472 122.820 0.066 0.000 2.357 135 A HA 0.672 4.992 4.320 0.000 0.000 0.295 135 A C -0.781 176.711 177.584 -0.153 0.000 1.121 135 A CA -0.323 51.655 52.037 -0.097 0.000 0.742 135 A CB 0.809 19.773 19.000 -0.060 0.000 1.181 135 A HN 1.555 nan 8.150 nan 0.000 0.454 136 M N 3.412 122.864 119.600 -0.247 0.000 2.047 136 M HA 0.525 5.005 4.480 0.000 0.000 0.342 136 M C -1.977 174.164 176.300 -0.265 0.000 1.058 136 M CA -0.481 54.732 55.300 -0.144 0.000 0.991 136 M CB -0.126 32.430 32.600 -0.073 0.000 1.474 136 M HN 0.492 nan 8.290 nan 0.000 0.419 137 Y N 4.181 124.498 120.300 0.028 0.000 2.600 137 Y HA 0.244 4.794 4.550 0.000 0.000 0.351 137 Y C 1.569 177.437 175.900 -0.054 0.000 1.042 137 Y CA -0.057 58.016 58.100 -0.044 0.000 1.333 137 Y CB 0.064 38.497 38.460 -0.045 0.000 1.172 137 Y HN 0.717 nan 8.280 nan 0.000 0.517 138 T N 0.703 115.255 114.554 -0.002 0.000 2.777 138 T HA -0.131 4.219 4.350 0.000 0.000 0.266 138 T C 0.829 175.519 174.700 -0.017 0.000 1.040 138 T CA 1.797 63.890 62.100 -0.012 0.000 1.141 138 T CB 0.014 68.858 68.868 -0.041 0.000 0.868 138 T HN 0.644 nan 8.240 nan 0.000 0.444 139 D N -0.782 119.589 120.400 -0.049 0.000 2.516 139 D HA 0.327 4.967 4.640 0.000 0.000 0.241 139 D C 1.902 178.118 176.300 -0.139 0.000 1.246 139 D CA 0.257 54.220 54.000 -0.061 0.000 0.808 139 D CB 0.223 40.994 40.800 -0.049 0.000 1.147 139 D HN 0.272 nan 8.370 nan 0.000 0.527 140 A N 0.735 123.389 122.820 -0.277 0.000 1.958 140 A HA -0.175 4.145 4.320 0.000 0.000 0.221 140 A C 1.354 178.482 177.584 -0.761 0.000 1.178 140 A CA 1.413 53.078 52.037 -0.619 0.000 0.642 140 A CB -0.682 17.733 19.000 -0.974 0.000 0.816 140 A HN 0.247 nan 8.150 nan 0.000 0.453 141 F N -1.754 118.222 119.950 0.044 0.000 2.724 141 F HA 0.300 4.827 4.527 0.000 0.000 0.310 141 F C 0.724 176.551 175.800 0.046 0.000 1.107 141 F CA -0.698 57.318 58.000 0.025 0.000 1.218 141 F CB 0.288 39.288 39.000 0.000 0.000 1.042 141 F HN -0.010 nan 8.300 nan 0.000 0.540 142 R N 1.275 121.849 120.500 0.123 0.000 2.484 142 R HA 0.362 4.702 4.340 0.000 0.000 0.293 142 R C 1.219 177.583 176.300 0.106 0.000 1.023 142 R CA 1.422 57.586 56.100 0.106 0.000 1.037 142 R CB 0.241 30.566 30.300 0.042 0.000 0.951 142 R HN 0.523 nan 8.270 nan 0.000 0.418 143 G N 2.351 111.227 108.800 0.127 0.000 2.308 143 G HA2 -0.313 3.647 3.960 0.000 0.000 0.221 143 G HA3 -0.313 3.647 3.960 0.000 0.000 0.221 143 G C 0.274 175.237 174.900 0.106 0.000 1.032 143 G CA 0.043 45.207 45.100 0.107 0.000 0.623 143 G HN 0.947 nan 8.290 nan 0.000 0.506 144 A N 0.136 123.032 122.820 0.126 0.000 2.307 144 A HA 0.730 5.050 4.320 0.000 0.000 0.271 144 A C 0.969 178.608 177.584 0.092 0.000 1.188 144 A CA 1.787 53.889 52.037 0.107 0.000 0.810 144 A CB -0.016 19.067 19.000 0.139 0.000 1.123 144 A HN 2.038 nan 8.150 nan 0.000 0.509 145 T N -2.576 112.012 114.554 0.056 0.000 2.901 145 T HA 0.621 4.971 4.350 0.000 0.000 0.293 145 T C -0.083 174.623 174.700 0.009 0.000 1.084 145 T CA -0.825 61.296 62.100 0.035 0.000 1.008 145 T CB 0.380 69.252 68.868 0.006 0.000 1.170 145 T HN 0.520 nan 8.240 nan 0.000 0.509 146 L N 1.172 122.387 121.223 -0.015 0.000 2.472 146 L HA 0.396 4.736 4.340 0.000 0.000 0.273 146 L C 2.033 178.870 176.870 -0.055 0.000 1.254 146 L CA 1.007 55.825 54.840 -0.037 0.000 0.823 146 L CB -0.550 41.446 42.059 -0.105 0.000 1.096 146 L HN 1.248 nan 8.230 nan 0.000 0.521 147 G N 0.075 108.835 108.800 -0.066 0.000 2.640 147 G HA2 -0.344 3.616 3.960 0.000 0.000 0.226 147 G HA3 -0.344 3.616 3.960 0.000 0.000 0.226 147 G C 0.714 175.580 174.900 -0.057 0.000 1.222 147 G CA 0.478 45.536 45.100 -0.070 0.000 0.729 147 G HN 0.696 nan 8.290 nan 0.000 0.516 148 D N 1.036 121.409 120.400 -0.045 0.000 2.178 148 D HA 0.058 4.698 4.640 0.000 0.000 0.201 148 D C 2.602 178.857 176.300 -0.075 0.000 0.980 148 D CA 1.066 55.041 54.000 -0.040 0.000 0.842 148 D CB -0.277 40.514 40.800 -0.014 0.000 0.948 148 D HN 0.503 nan 8.370 nan 0.000 0.472 149 L N 0.087 121.255 121.223 -0.092 0.000 2.261 149 L HA -0.132 4.208 4.340 0.000 0.000 0.216 149 L C 2.024 178.832 176.870 -0.104 0.000 1.114 149 L CA 0.548 55.304 54.840 -0.140 0.000 0.777 149 L CB -0.392 41.622 42.059 -0.076 0.000 0.910 149 L HN 0.139 nan 8.230 nan 0.000 0.440 150 L N -0.333 120.844 121.223 -0.077 0.000 2.291 150 L HA -0.115 4.225 4.340 0.000 0.000 0.214 150 L C 1.767 178.596 176.870 -0.068 0.000 1.120 150 L CA 0.658 55.456 54.840 -0.071 0.000 0.799 150 L CB -0.374 41.642 42.059 -0.071 0.000 0.925 150 L HN 0.347 nan 8.230 nan 0.000 0.446 151 N N -0.327 118.334 118.700 -0.065 0.000 2.398 151 N HA 0.164 4.904 4.740 0.000 0.000 0.188 151 N C 0.394 175.873 175.510 -0.052 0.000 1.122 151 N CA 0.366 53.387 53.050 -0.048 0.000 0.866 151 N CB 0.457 38.926 38.487 -0.030 0.000 0.970 151 N HN 0.267 nan 8.380 nan 0.000 0.462 152 L N 0.257 121.423 121.223 -0.095 0.000 2.416 152 L HA 0.378 4.718 4.340 0.000 0.000 0.263 152 L C 0.379 177.173 176.870 -0.126 0.000 1.065 152 L CA -0.648 54.124 54.840 -0.113 0.000 0.798 152 L CB 0.937 42.851 42.059 -0.242 0.000 1.267 152 L HN -0.109 nan 8.230 nan 0.000 0.467 153 Q N 0.632 120.345 119.800 -0.146 0.000 2.456 153 Q HA 0.538 4.878 4.340 0.000 0.000 0.284 153 Q C -1.369 174.416 176.000 -0.359 0.000 1.061 153 Q CA -0.693 54.929 55.803 -0.302 0.000 0.799 153 Q CB 3.298 31.730 28.738 -0.512 0.000 1.445 153 Q HN 0.466 nan 8.270 nan 0.000 0.411 154 I N 2.214 122.537 120.570 -0.412 0.000 2.371 154 I HA 0.269 4.439 4.170 0.000 0.000 0.282 154 I C -1.094 174.811 176.117 -0.354 0.000 1.031 154 I CA -0.548 60.589 61.300 -0.272 0.000 1.180 154 I CB 0.466 38.373 38.000 -0.154 0.000 1.336 154 I HN 0.438 nan 8.210 nan 0.000 0.467 155 Y N 6.432 126.703 120.300 -0.049 0.000 2.316 155 Y HA 0.395 4.945 4.550 0.000 0.000 0.331 155 Y C -0.113 175.886 175.900 0.164 0.000 1.083 155 Y CA -0.542 57.573 58.100 0.025 0.000 1.206 155 Y CB 1.019 39.430 38.460 -0.081 0.000 1.195 155 Y HN 0.387 nan 8.280 nan 0.000 0.497 156 L N 5.967 127.401 121.223 0.353 0.000 2.372 156 L HA 0.414 4.754 4.340 0.000 0.000 0.273 156 L C -1.587 175.507 176.870 0.373 0.000 0.989 156 L CA -1.051 53.995 54.840 0.343 0.000 0.841 156 L CB 0.546 42.699 42.059 0.157 0.000 1.225 156 L HN 0.592 nan 8.230 nan 0.000 0.414 157 Y N 4.647 125.104 120.300 0.262 0.000 2.457 157 Y HA 0.845 5.395 4.550 0.000 0.000 0.333 157 Y C -0.656 175.258 175.900 0.023 0.000 1.119 157 Y CA -0.355 57.785 58.100 0.068 0.000 1.143 157 Y CB 1.777 40.128 38.460 -0.181 0.000 1.230 157 Y HN 0.784 nan 8.280 nan 0.000 0.469 158 A N 2.432 124.712 122.820 -0.899 0.000 2.455 158 A HA 0.428 4.748 4.320 0.000 0.000 0.300 158 A C 0.148 177.143 177.584 -0.981 0.000 1.040 158 A CA -0.168 51.487 52.037 -0.636 0.000 0.697 158 A CB 0.944 19.778 19.000 -0.277 0.000 1.265 158 A HN 1.015 nan 8.150 nan 0.000 0.407 159 S N 0.990 116.401 115.700 -0.482 0.000 2.489 159 S HA 0.113 4.583 4.470 0.000 0.000 0.228 159 S C 0.378 174.886 174.600 -0.153 0.000 0.995 159 S CA 0.907 58.971 58.200 -0.227 0.000 0.934 159 S CB -0.168 63.056 63.200 0.041 0.000 0.771 159 S HN 0.736 nan 8.310 nan 0.000 0.522 160 E N 0.044 120.155 120.200 -0.149 0.000 2.433 160 E HA 0.668 5.018 4.350 0.000 0.000 0.273 160 E C -1.116 175.426 176.600 -0.097 0.000 0.950 160 E CA -1.152 55.193 56.400 -0.092 0.000 0.796 160 E CB 1.822 31.493 29.700 -0.050 0.000 1.330 160 E HN 0.238 nan 8.360 nan 0.000 0.455 161 A N 0.936 123.717 122.820 -0.065 0.000 2.511 161 A HA 0.340 4.660 4.320 0.000 0.000 0.242 161 A C -0.321 177.236 177.584 -0.045 0.000 1.069 161 A CA 0.026 52.030 52.037 -0.054 0.000 0.763 161 A CB 0.067 19.046 19.000 -0.036 0.000 1.001 161 A HN 0.242 nan 8.150 nan 0.000 0.498 162 V N 5.653 125.541 119.914 -0.044 0.000 2.569 162 V HA 0.320 4.440 4.120 0.000 0.000 0.301 162 V C -2.317 173.764 176.094 -0.022 0.000 1.044 162 V CA -1.358 60.924 62.300 -0.030 0.000 0.874 162 V CB 1.862 33.665 31.823 -0.034 0.000 1.002 162 V HN 0.820 nan 8.190 nan 0.000 0.424 163 P HA 0.163 nan 4.420 nan 0.000 0.270 163 P C -0.277 177.017 177.300 -0.010 0.000 1.221 163 P CA 0.167 63.261 63.100 -0.010 0.000 0.788 163 P CB 0.497 32.193 31.700 -0.006 0.000 0.904 164 A N 1.911 124.725 122.820 -0.009 0.000 2.332 164 A HA 0.301 4.621 4.320 0.000 0.000 0.258 164 A C 0.650 178.228 177.584 -0.010 0.000 1.087 164 A CA -0.079 51.952 52.037 -0.011 0.000 0.802 164 A CB -0.169 18.825 19.000 -0.010 0.000 1.042 164 A HN 0.616 nan 8.150 nan 0.000 0.489 165 K N -1.429 118.963 120.400 -0.013 0.000 3.529 165 K HA -0.259 4.061 4.320 0.000 0.000 0.313 165 K C 1.057 177.652 176.600 -0.009 0.000 1.316 165 K CA 1.574 57.853 56.287 -0.014 0.000 0.988 165 K CB -2.406 30.088 32.500 -0.010 0.000 1.252 165 K HN 1.247 nan 8.250 nan 0.000 0.438 166 A N 0.494 123.311 122.820 -0.005 0.000 2.167 166 A HA 0.227 4.547 4.320 0.000 0.000 0.214 166 A C 0.748 178.336 177.584 0.006 0.000 1.151 166 A CA 0.892 52.931 52.037 0.003 0.000 0.735 166 A CB 0.493 19.495 19.000 0.002 0.000 0.802 166 A HN 0.042 nan 8.150 nan 0.000 0.467 167 V N 0.519 120.430 119.914 -0.005 0.000 2.577 167 V HA 0.344 4.464 4.120 0.000 0.000 0.303 167 V C -0.915 175.150 176.094 -0.048 0.000 1.042 167 V CA -0.608 61.688 62.300 -0.006 0.000 0.872 167 V CB 1.908 33.734 31.823 0.005 0.000 0.998 167 V HN 0.014 nan 8.190 nan 0.000 0.423 168 V N 5.616 125.483 119.914 -0.077 0.000 2.398 168 V HA 0.449 4.569 4.120 0.000 0.000 0.286 168 V C -0.106 175.791 176.094 -0.329 0.000 1.026 168 V CA -0.655 61.517 62.300 -0.212 0.000 0.868 168 V CB 1.906 33.580 31.823 -0.248 0.000 0.982 168 V HN 0.585 nan 8.190 nan 0.000 0.443 169 V N 5.369 125.068 119.914 -0.359 0.000 2.333 169 V HA 0.336 4.456 4.120 0.000 0.000 0.274 169 V C 0.060 175.805 176.094 -0.583 0.000 1.028 169 V CA -0.600 61.489 62.300 -0.352 0.000 0.851 169 V CB 0.424 32.132 31.823 -0.191 0.000 1.000 169 V HN 0.778 nan 8.190 nan 0.000 0.456 170 H N 4.858 123.547 119.070 -0.635 0.000 2.548 170 H HA 0.490 5.046 4.556 0.000 0.000 0.331 170 H C -0.687 174.278 175.328 -0.604 0.000 1.093 170 H CA -0.505 55.060 56.048 -0.805 0.000 1.367 170 H CB 2.263 31.009 29.762 -1.694 0.000 1.455 170 H HN 0.362 nan 8.280 nan 0.000 0.519 171 L N 3.033 123.960 121.223 -0.493 0.000 2.385 171 L HA 0.285 4.625 4.340 0.000 0.000 0.273 171 L C -0.553 175.989 176.870 -0.547 0.000 0.990 171 L CA -0.341 54.162 54.840 -0.560 0.000 0.821 171 L CB 1.766 43.286 42.059 -0.899 0.000 1.279 171 L HN 0.615 nan 8.230 nan 0.000 0.412 172 E N 4.204 124.246 120.200 -0.263 0.000 2.244 172 E HA 0.519 4.869 4.350 0.000 0.000 0.260 172 E C -1.460 175.099 176.600 -0.068 0.000 0.884 172 E CA -0.628 55.699 56.400 -0.122 0.000 0.777 172 E CB 2.377 32.120 29.700 0.071 0.000 1.197 172 E HN 0.315 nan 8.360 nan 0.000 0.416 173 V N 2.775 122.668 119.914 -0.036 0.000 2.417 173 V HA 0.220 4.340 4.120 0.000 0.000 0.291 173 V C 0.035 176.208 176.094 0.131 0.000 1.024 173 V CA -0.763 61.596 62.300 0.099 0.000 0.861 173 V CB 1.590 33.540 31.823 0.212 0.000 0.985 173 V HN 0.660 nan 8.190 nan 0.000 0.436 174 E N 5.113 125.381 120.200 0.114 0.000 2.167 174 E HA 0.507 4.857 4.350 0.000 0.000 0.284 174 E C -0.908 175.824 176.600 0.219 0.000 1.016 174 E CA -0.395 56.047 56.400 0.069 0.000 0.817 174 E CB 0.744 30.472 29.700 0.046 0.000 1.080 174 E HN 0.982 nan 8.360 nan 0.000 0.397 175 H N 0.250 119.514 119.070 0.323 0.000 2.990 175 H HA 0.399 4.955 4.556 0.000 0.000 0.343 175 H C -1.014 174.374 175.328 0.101 0.000 1.270 175 H CA -1.004 55.231 56.048 0.311 0.000 1.118 175 H CB 0.279 30.130 29.762 0.149 0.000 1.861 175 H HN 0.156 nan 8.280 nan 0.000 0.544 176 V N 1.483 121.355 119.914 -0.070 0.000 2.673 176 V HA 0.018 4.138 4.120 0.000 0.000 0.303 176 V C 1.065 177.132 176.094 -0.046 0.000 1.046 176 V CA -0.027 61.964 62.300 -0.515 0.000 1.126 176 V CB 0.132 31.678 31.823 -0.462 0.000 0.934 176 V HN 0.714 nan 8.190 nan 0.000 0.487 177 R N 6.869 127.281 120.500 -0.148 0.000 2.446 177 R HA 0.106 4.446 4.340 0.000 0.000 0.314 177 R C -2.051 174.158 176.300 -0.153 0.000 1.003 177 R CA -1.108 54.948 56.100 -0.072 0.000 1.018 177 R CB 0.366 30.614 30.300 -0.086 0.000 0.945 177 R HN 0.560 nan 8.270 nan 0.000 0.419 178 P HA -0.021 nan 4.420 nan 0.000 0.266 178 P C -0.746 176.254 177.300 -0.501 0.000 1.195 178 P CA -0.038 62.925 63.100 -0.229 0.000 0.768 178 P CB 0.814 32.423 31.700 -0.151 0.000 0.838 179 T N 0.337 114.627 114.554 -0.440 0.000 2.909 179 T HA 0.591 4.941 4.350 0.000 0.000 0.286 179 T C 0.103 174.497 174.700 -0.511 0.000 1.002 179 T CA -0.515 61.236 62.100 -0.582 0.000 1.074 179 T CB 0.165 68.893 68.868 -0.234 0.000 0.984 179 T HN 0.209 nan 8.240 nan 0.000 0.495 180 F N -0.501 119.438 119.950 -0.019 0.000 2.470 180 F HA 0.545 5.072 4.527 0.000 0.000 0.329 180 F C 0.399 176.175 175.800 -0.040 0.000 1.072 180 F CA -2.236 55.745 58.000 -0.032 0.000 0.989 180 F CB 0.105 39.078 39.000 -0.044 0.000 1.193 180 F HN 0.400 nan 8.300 nan 0.000 0.481 181 D N 1.139 121.638 120.400 0.165 0.000 2.450 181 D HA 0.037 4.677 4.640 0.000 0.000 0.247 181 D C 0.019 176.306 176.300 -0.022 0.000 1.162 181 D CA 0.499 54.544 54.000 0.076 0.000 0.879 181 D CB 0.642 41.458 40.800 0.026 0.000 1.163 181 D HN 0.514 nan 8.370 nan 0.000 0.472 182 D N 2.790 123.145 120.400 -0.075 0.000 2.433 182 D HA 0.073 4.713 4.640 0.000 0.000 0.211 182 D C -0.331 175.522 176.300 -0.745 0.000 1.114 182 D CA 0.058 53.810 54.000 -0.413 0.000 0.837 182 D CB 0.340 40.827 40.800 -0.523 0.000 0.984 182 D HN 0.262 nan 8.370 nan 0.000 0.505 183 F N -0.240 119.645 119.950 -0.109 0.000 2.565 183 F HA 0.392 4.919 4.527 0.000 0.000 0.313 183 F C 0.338 176.063 175.800 -0.125 0.000 1.091 183 F CA -1.153 56.800 58.000 -0.078 0.000 0.915 183 F CB 1.223 40.222 39.000 -0.003 0.000 1.208 183 F HN -0.318 nan 8.300 nan 0.000 0.453 184 F N 0.396 120.424 119.950 0.130 0.000 2.390 184 F HA 0.316 4.843 4.527 0.000 0.000 0.307 184 F C 1.151 176.990 175.800 0.064 0.000 1.227 184 F CA -0.042 57.986 58.000 0.047 0.000 1.179 184 F CB 0.568 39.550 39.000 -0.031 0.000 1.280 184 F HN 0.297 nan 8.300 nan 0.000 0.548 185 T N 3.050 117.761 114.554 0.260 0.000 2.919 185 T HA 0.145 4.495 4.350 0.000 0.000 0.302 185 T C -2.167 172.607 174.700 0.124 0.000 1.031 185 T CA -0.793 61.396 62.100 0.148 0.000 1.127 185 T CB 0.461 69.398 68.868 0.114 0.000 0.952 185 T HN 0.255 nan 8.240 nan 0.000 0.540 186 P HA 0.170 nan 4.420 nan 0.000 0.238 186 P C 0.924 178.282 177.300 0.096 0.000 1.794 186 P CA -0.251 62.896 63.100 0.079 0.000 1.088 186 P CB -0.112 31.623 31.700 0.059 0.000 1.923 187 V N -1.115 118.868 119.914 0.115 0.000 2.951 187 V HA -0.012 4.108 4.120 0.000 0.000 0.255 187 V C 0.763 177.046 176.094 0.315 0.000 1.088 187 V CA 0.683 63.094 62.300 0.185 0.000 1.109 187 V CB -1.563 30.375 31.823 0.191 0.000 0.724 187 V HN 0.086 nan 8.190 nan 0.000 0.471 188 Y N 3.356 123.659 120.300 0.005 0.000 2.758 188 Y HA 0.504 5.054 4.550 0.000 0.000 0.351 188 Y C 0.839 176.741 175.900 0.004 0.000 1.214 188 Y CA -0.637 57.462 58.100 -0.002 0.000 1.983 188 Y CB -1.103 37.352 38.460 -0.008 0.000 2.062 188 Y HN 0.336 nan 8.280 nan 0.000 0.416 189 R N 0.000 120.564 120.500 0.107 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.133 56.100 0.055 0.000 0.921 189 R CB 0.000 30.334 30.300 0.057 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535