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 1fnt_1_j DATA FIRST_RESID 6 DATA SEQUENCE AALIQNLRDS YTETSSFAVI EEWAAGTLQE IEGIAKAAAE AHGVIRNSTY DATA SEQUENCE GRAQAEKSPE QLLGVLQRYQ DLCHNVYCQA ETIRTVIAIR IPEHKEEDNL DATA SEQUENCE GVAVQHAVLK IIDELEIKTL GSGEKSGSGG APTPIGMYAL REXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SPSLLLELRQ IDADFMLKVE LATTHLSTMV DATA SEQUENCE RAVINAYLLN WKKLIQPRTG TDHMVS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.591 177.584 0.012 0.000 1.274 6 A CA 0.000 52.042 52.037 0.009 0.000 0.836 6 A CB 0.000 19.005 19.000 0.008 0.000 0.831 7 A N 0.450 123.277 122.820 0.012 0.000 1.841 7 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 7 A C 1.993 179.588 177.584 0.018 0.000 1.195 7 A CA 1.661 53.706 52.037 0.014 0.000 0.611 7 A CB -0.758 18.249 19.000 0.012 0.000 0.835 7 A HN 0.587 nan 8.150 nan 0.000 0.443 8 L N -0.269 120.965 121.223 0.018 0.000 2.083 8 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 8 L C 2.489 179.374 176.870 0.025 0.000 1.083 8 L CA 1.166 56.020 54.840 0.023 0.000 0.752 8 L CB -0.406 41.664 42.059 0.020 0.000 0.899 8 L HN 0.439 nan 8.230 nan 0.000 0.433 9 I N -0.660 119.921 120.570 0.018 0.000 2.194 9 I HA -0.371 3.799 4.170 -0.000 0.000 0.246 9 I C 2.478 178.608 176.117 0.022 0.000 1.093 9 I CA 1.478 62.787 61.300 0.014 0.000 1.355 9 I CB -0.403 37.602 38.000 0.008 0.000 1.046 9 I HN 0.404 nan 8.210 nan 0.000 0.413 10 Q N 0.445 120.260 119.800 0.026 0.000 2.230 10 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 10 Q C 1.919 177.949 176.000 0.050 0.000 0.963 10 Q CA 0.963 56.786 55.803 0.033 0.000 0.866 10 Q CB -0.160 28.594 28.738 0.027 0.000 0.931 10 Q HN 0.572 nan 8.270 nan 0.000 0.452 11 N N 0.973 119.705 118.700 0.052 0.000 2.120 11 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 11 N C 1.899 177.476 175.510 0.112 0.000 1.024 11 N CA 1.051 54.141 53.050 0.067 0.000 0.852 11 N CB -0.354 38.166 38.487 0.055 0.000 1.003 11 N HN 0.247 nan 8.380 nan 0.000 0.424 12 L N 0.500 121.795 121.223 0.120 0.000 1.988 12 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 12 L C 2.563 179.585 176.870 0.254 0.000 1.071 12 L CA 0.968 55.930 54.840 0.202 0.000 0.744 12 L CB -0.552 41.541 42.059 0.056 0.000 0.893 12 L HN 0.118 nan 8.230 nan 0.000 0.433 13 R N 0.200 120.764 120.500 0.107 0.000 2.170 13 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 13 R C 1.866 178.257 176.300 0.151 0.000 1.145 13 R CA 1.705 57.864 56.100 0.099 0.000 0.984 13 R CB -0.203 30.126 30.300 0.049 0.000 0.869 13 R HN 0.425 nan 8.270 nan 0.000 0.455 14 D N -0.416 120.065 120.400 0.136 0.000 2.107 14 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 14 D C 1.731 178.096 176.300 0.107 0.000 0.978 14 D CA 1.862 55.925 54.000 0.106 0.000 0.852 14 D CB -0.087 40.757 40.800 0.073 0.000 1.008 14 D HN 0.275 nan 8.370 nan 0.000 0.458 15 S N -0.625 115.137 115.700 0.103 0.000 2.493 15 S HA -0.183 4.287 4.470 -0.000 0.000 0.243 15 S C 1.934 176.448 174.600 -0.144 0.000 0.991 15 S CA 0.742 58.936 58.200 -0.011 0.000 0.957 15 S CB -0.624 62.550 63.200 -0.042 0.000 0.756 15 S HN 0.299 nan 8.310 nan 0.000 0.521 16 Y N 2.653 122.968 120.300 0.024 0.000 2.262 16 Y HA 0.029 4.579 4.550 -0.000 0.000 0.295 16 Y C 3.189 179.108 175.900 0.033 0.000 1.121 16 Y CA 1.330 59.445 58.100 0.025 0.000 1.144 16 Y CB -0.932 37.540 38.460 0.021 0.000 1.043 16 Y HN 0.469 nan 8.280 nan 0.000 0.528 17 T N -2.188 112.465 114.554 0.165 0.000 2.962 17 T HA -0.106 4.243 4.350 -0.000 0.000 0.270 17 T C 1.391 176.137 174.700 0.077 0.000 1.088 17 T CA 1.141 63.310 62.100 0.115 0.000 1.127 17 T CB -0.122 68.808 68.868 0.104 0.000 0.883 17 T HN 0.147 nan 8.240 nan 0.000 0.493 18 E N 2.093 122.322 120.200 0.047 0.000 2.478 18 E HA -0.004 4.346 4.350 -0.000 0.000 0.198 18 E C 0.897 177.498 176.600 0.002 0.000 1.046 18 E CA 0.831 57.245 56.400 0.023 0.000 0.870 18 E CB -0.164 29.540 29.700 0.006 0.000 0.818 18 E HN 0.823 nan 8.360 nan 0.000 0.527 19 T N -0.967 113.579 114.554 -0.013 0.000 3.532 19 T HA 0.449 4.799 4.350 -0.000 0.000 0.241 19 T C -0.331 174.381 174.700 0.021 0.000 1.238 19 T CA -0.567 61.520 62.100 -0.022 0.000 1.405 19 T CB -0.228 68.585 68.868 -0.093 0.000 0.971 19 T HN -0.008 nan 8.240 nan 0.000 0.640 20 S N -0.341 115.392 115.700 0.056 0.000 2.816 20 S HA 0.567 5.036 4.470 -0.000 0.000 0.282 20 S C -0.753 173.916 174.600 0.115 0.000 0.867 20 S CA -0.550 57.706 58.200 0.093 0.000 0.886 20 S CB 0.243 63.498 63.200 0.092 0.000 1.115 20 S HN 1.621 nan 8.310 nan 0.000 0.485 21 S N 1.051 116.841 115.700 0.150 0.000 2.660 21 S HA 0.585 5.055 4.470 -0.000 0.000 0.264 21 S C 0.110 174.866 174.600 0.260 0.000 1.131 21 S CA -0.436 57.882 58.200 0.196 0.000 0.846 21 S CB -0.127 63.174 63.200 0.169 0.000 1.151 21 S HN 1.739 nan 8.310 nan 0.000 0.486 22 F N 2.091 122.134 119.950 0.154 0.000 2.161 22 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 22 F C 2.459 178.301 175.800 0.069 0.000 1.089 22 F CA 2.201 60.296 58.000 0.158 0.000 1.282 22 F CB -0.970 38.109 39.000 0.132 0.000 1.010 22 F HN 0.818 nan 8.300 nan 0.000 0.485 23 A N 0.018 122.864 122.820 0.043 0.000 1.917 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 23 A C 2.322 179.808 177.584 -0.163 0.000 1.182 23 A CA 2.403 54.373 52.037 -0.113 0.000 0.633 23 A CB -1.408 17.594 19.000 0.003 0.000 0.819 23 A HN 0.304 nan 8.150 nan 0.000 0.448 24 V N 0.540 120.437 119.914 -0.028 0.000 2.283 24 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 24 V C 2.384 178.482 176.094 0.006 0.000 1.039 24 V CA 1.594 63.904 62.300 0.018 0.000 1.016 24 V CB -0.721 31.227 31.823 0.208 0.000 0.650 24 V HN 0.518 nan 8.190 nan 0.000 0.449 25 I N -0.010 120.669 120.570 0.181 0.000 2.335 25 I HA -0.173 3.996 4.170 -0.000 0.000 0.251 25 I C 2.547 178.566 176.117 -0.163 0.000 1.129 25 I CA 1.271 62.741 61.300 0.282 0.000 1.402 25 I CB -1.412 36.692 38.000 0.174 0.000 1.069 25 I HN 0.383 nan 8.210 nan 0.000 0.424 26 E N 1.121 121.059 120.200 -0.436 0.000 2.160 26 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 26 E C 1.954 178.281 176.600 -0.457 0.000 0.991 26 E CA 1.027 57.074 56.400 -0.589 0.000 0.810 26 E CB 0.020 29.216 29.700 -0.839 0.000 0.742 26 E HN 0.596 nan 8.360 nan 0.000 0.466 27 E N -1.136 118.738 120.200 -0.544 0.000 2.285 27 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 27 E C 1.799 177.992 176.600 -0.679 0.000 0.997 27 E CA 0.384 56.410 56.400 -0.623 0.000 0.845 27 E CB -0.071 29.189 29.700 -0.735 0.000 0.782 27 E HN 0.389 nan 8.360 nan 0.000 0.491 28 W N 1.025 122.188 121.300 -0.230 0.000 2.480 28 W HA 0.070 4.730 4.660 -0.000 0.000 0.299 28 W C 2.600 178.990 176.519 -0.214 0.000 1.187 28 W CA 0.547 57.769 57.345 -0.205 0.000 1.347 28 W CB -0.407 28.918 29.460 -0.226 0.000 1.121 28 W HN 0.001 nan 8.180 nan 0.000 0.533 29 A N 1.050 123.816 122.820 -0.091 0.000 1.865 29 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 29 A C 2.110 179.628 177.584 -0.110 0.000 1.191 29 A CA 2.752 54.709 52.037 -0.134 0.000 0.623 29 A CB -1.377 17.486 19.000 -0.228 0.000 0.826 29 A HN 0.205 nan 8.150 nan 0.000 0.444 30 A N -0.665 122.055 122.820 -0.167 0.000 1.877 30 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 30 A C 2.437 179.943 177.584 -0.130 0.000 1.186 30 A CA 2.008 53.955 52.037 -0.150 0.000 0.620 30 A CB -1.433 17.450 19.000 -0.194 0.000 0.822 30 A HN 0.744 nan 8.150 nan 0.000 0.443 31 G N -0.531 108.169 108.800 -0.167 0.000 2.433 31 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 31 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 31 G C 1.596 176.467 174.900 -0.049 0.000 1.186 31 G CA 1.845 46.866 45.100 -0.132 0.000 0.779 31 G HN 0.814 nan 8.290 nan 0.000 0.543 32 T N -0.898 113.651 114.554 -0.007 0.000 3.361 32 T HA 0.273 4.623 4.350 -0.000 0.000 0.251 32 T C 1.901 176.598 174.700 -0.004 0.000 1.131 32 T CA 0.596 62.705 62.100 0.016 0.000 1.001 32 T CB 0.086 68.983 68.868 0.047 0.000 1.003 32 T HN 0.238 nan 8.240 nan 0.000 0.558 33 L N -0.223 120.985 121.223 -0.024 0.000 2.121 33 L HA 0.175 4.515 4.340 -0.000 0.000 0.200 33 L C 2.778 179.638 176.870 -0.017 0.000 1.077 33 L CA 0.644 55.471 54.840 -0.022 0.000 0.766 33 L CB -0.345 41.693 42.059 -0.037 0.000 0.931 33 L HN 0.219 nan 8.230 nan 0.000 0.452 34 Q N 0.111 119.896 119.800 -0.025 0.000 2.187 34 Q HA -0.238 4.102 4.340 -0.000 0.000 0.199 34 Q C 1.822 177.815 176.000 -0.013 0.000 0.957 34 Q CA 1.422 57.213 55.803 -0.021 0.000 0.857 34 Q CB -0.311 28.409 28.738 -0.030 0.000 0.929 34 Q HN 0.653 nan 8.270 nan 0.000 0.453 35 E N 0.970 121.162 120.200 -0.012 0.000 2.396 35 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 35 E C 1.824 178.427 176.600 0.006 0.000 1.023 35 E CA 0.495 56.894 56.400 -0.002 0.000 0.857 35 E CB -0.226 29.475 29.700 0.003 0.000 0.775 35 E HN 0.548 nan 8.360 nan 0.000 0.525 36 I N 1.046 121.620 120.570 0.006 0.000 2.454 36 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 36 I C 2.253 178.377 176.117 0.012 0.000 1.156 36 I CA 0.774 62.082 61.300 0.013 0.000 1.433 36 I CB -0.226 37.781 38.000 0.012 0.000 1.082 36 I HN 0.061 nan 8.210 nan 0.000 0.432 37 E N 0.916 121.119 120.200 0.006 0.000 2.085 37 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 37 E C 2.269 178.873 176.600 0.007 0.000 0.994 37 E CA 1.481 57.882 56.400 0.003 0.000 0.801 37 E CB -0.488 29.211 29.700 -0.002 0.000 0.743 37 E HN 0.558 nan 8.360 nan 0.000 0.453 38 G N 0.868 109.674 108.800 0.010 0.000 2.479 38 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 38 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 38 G C 1.622 176.537 174.900 0.026 0.000 1.115 38 G CA 0.635 45.744 45.100 0.016 0.000 0.757 38 G HN 0.223 nan 8.290 nan 0.000 0.560 39 I N 0.331 120.918 120.570 0.028 0.000 2.810 39 I HA 0.153 4.323 4.170 -0.000 0.000 0.262 39 I C 2.985 179.127 176.117 0.041 0.000 1.131 39 I CA 0.623 61.951 61.300 0.046 0.000 1.453 39 I CB -0.151 37.877 38.000 0.047 0.000 1.161 39 I HN 0.107 nan 8.210 nan 0.000 0.444 40 A N 1.045 123.878 122.820 0.023 0.000 2.186 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 40 A C 2.223 179.794 177.584 -0.021 0.000 1.159 40 A CA 1.429 53.470 52.037 0.006 0.000 0.680 40 A CB -0.288 18.714 19.000 0.002 0.000 0.787 40 A HN 0.234 nan 8.150 nan 0.000 0.467 41 K N -0.875 119.519 120.400 -0.009 0.000 2.121 41 K HA 0.209 4.529 4.320 -0.000 0.000 0.203 41 K C 2.220 178.814 176.600 -0.011 0.000 1.041 41 K CA 0.998 57.274 56.287 -0.020 0.000 0.969 41 K CB -0.771 31.727 32.500 -0.002 0.000 0.799 41 K HN 0.339 nan 8.250 nan 0.000 0.456 42 A N 1.828 124.669 122.820 0.035 0.000 2.194 42 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 42 A C 2.113 179.747 177.584 0.085 0.000 1.162 42 A CA 1.900 53.986 52.037 0.082 0.000 0.674 42 A CB -0.464 18.620 19.000 0.139 0.000 0.789 42 A HN 0.332 nan 8.150 nan 0.000 0.470 43 A N -0.148 122.688 122.820 0.028 0.000 1.858 43 A HA 0.344 4.664 4.320 -0.000 0.000 0.215 43 A C 2.477 179.825 177.584 -0.394 0.000 1.320 43 A CA 1.502 53.539 52.037 -0.001 0.000 0.601 43 A CB -1.473 17.515 19.000 -0.019 0.000 0.976 43 A HN 1.247 nan 8.150 nan 0.000 0.470 44 A N -0.199 122.263 122.820 -0.597 0.000 2.067 44 A HA -0.304 4.016 4.320 -0.000 0.000 0.224 44 A C 1.795 179.232 177.584 -0.246 0.000 1.172 44 A CA 2.308 53.988 52.037 -0.594 0.000 0.662 44 A CB -0.806 18.033 19.000 -0.269 0.000 0.814 44 A HN 0.726 nan 8.150 nan 0.000 0.468 45 E N -0.646 119.493 120.200 -0.101 0.000 2.028 45 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 45 E C 2.378 179.021 176.600 0.071 0.000 0.988 45 E CA 0.913 57.315 56.400 0.003 0.000 0.799 45 E CB -0.317 29.395 29.700 0.021 0.000 0.755 45 E HN 0.625 nan 8.360 nan 0.000 0.447 46 A N 1.189 124.089 122.820 0.133 0.000 2.019 46 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 46 A C 1.590 179.311 177.584 0.228 0.000 1.164 46 A CA 1.503 53.641 52.037 0.168 0.000 0.644 46 A CB -0.655 18.441 19.000 0.160 0.000 0.805 46 A HN 0.208 nan 8.150 nan 0.000 0.449 47 H N -0.466 118.616 119.070 0.020 0.000 2.284 47 H HA 0.026 4.582 4.556 -0.000 0.000 0.304 47 H C 2.445 177.785 175.328 0.021 0.000 1.069 47 H CA 1.035 57.095 56.048 0.019 0.000 1.327 47 H CB -1.139 28.636 29.762 0.021 0.000 1.387 47 H HN 0.396 nan 8.280 nan 0.000 0.498 48 G N 0.431 109.331 108.800 0.167 0.000 2.475 48 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 48 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 48 G C 1.733 176.678 174.900 0.075 0.000 1.125 48 G CA 1.445 46.601 45.100 0.092 0.000 0.755 48 G HN 0.331 nan 8.290 nan 0.000 0.565 49 V N 1.046 121.007 119.914 0.078 0.000 2.548 49 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 49 V C 2.681 178.803 176.094 0.047 0.000 1.055 49 V CA 1.065 63.400 62.300 0.057 0.000 1.065 49 V CB -0.252 31.603 31.823 0.053 0.000 0.681 49 V HN 0.417 nan 8.190 nan 0.000 0.462 50 I N -0.318 120.280 120.570 0.047 0.000 2.493 50 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 50 I C 2.657 178.792 176.117 0.031 0.000 1.160 50 I CA 1.216 62.531 61.300 0.025 0.000 1.445 50 I CB -0.440 37.560 38.000 0.001 0.000 1.086 50 I HN 0.237 nan 8.210 nan 0.000 0.433 51 R N 0.945 121.474 120.500 0.049 0.000 2.115 51 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 51 R C 1.878 178.224 176.300 0.077 0.000 1.111 51 R CA 1.135 57.274 56.100 0.065 0.000 0.976 51 R CB -0.247 30.094 30.300 0.068 0.000 0.870 51 R HN 0.490 nan 8.270 nan 0.000 0.445 52 N N -0.120 118.615 118.700 0.058 0.000 2.300 52 N HA -0.043 4.697 4.740 -0.000 0.000 0.179 52 N C 1.504 177.035 175.510 0.035 0.000 1.016 52 N CA 0.987 54.071 53.050 0.056 0.000 0.876 52 N CB 0.003 38.515 38.487 0.043 0.000 0.979 52 N HN 0.037 nan 8.380 nan 0.000 0.432 53 S N 0.244 115.954 115.700 0.016 0.000 2.388 53 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 53 S C 2.010 176.573 174.600 -0.060 0.000 1.034 53 S CA 0.824 59.015 58.200 -0.015 0.000 0.963 53 S CB -0.301 62.894 63.200 -0.007 0.000 0.827 53 S HN 0.304 nan 8.310 nan 0.000 0.481 54 T N 0.231 114.760 114.554 -0.041 0.000 2.833 54 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 54 T C -0.319 174.243 174.700 -0.232 0.000 1.054 54 T CA 1.206 63.253 62.100 -0.089 0.000 1.135 54 T CB -0.160 68.712 68.868 0.007 0.000 0.869 54 T HN 0.321 nan 8.240 nan 0.000 0.466 55 Y N 0.047 120.352 120.300 0.008 0.000 2.541 55 Y HA 0.522 5.072 4.550 -0.000 0.000 0.350 55 Y C 0.245 176.150 175.900 0.008 0.000 1.075 55 Y CA -1.166 56.939 58.100 0.008 0.000 1.302 55 Y CB 1.375 39.839 38.460 0.007 0.000 1.094 55 Y HN 0.002 nan 8.280 nan 0.000 0.579 56 G N 2.971 111.818 108.800 0.078 0.000 4.341 56 G HA2 0.101 4.061 3.960 -0.000 0.000 0.252 56 G HA3 0.101 4.061 3.960 -0.000 0.000 0.252 56 G C -0.899 174.012 174.900 0.018 0.000 2.181 56 G CA -0.948 44.197 45.100 0.075 0.000 0.602 56 G HN 0.387 nan 8.290 nan 0.000 0.346 57 R N 1.677 122.209 120.500 0.053 0.000 2.501 57 R HA 0.330 4.670 4.340 -0.000 0.000 0.319 57 R C 1.230 177.534 176.300 0.006 0.000 0.913 57 R CA 1.030 57.136 56.100 0.012 0.000 1.104 57 R CB -0.106 30.259 30.300 0.108 0.000 0.901 57 R HN 1.655 nan 8.270 nan 0.000 0.407 58 A N 2.687 125.494 122.820 -0.021 0.000 6.458 58 A HA -0.272 4.048 4.320 -0.000 0.000 0.279 58 A C 0.048 177.630 177.584 -0.003 0.000 2.024 58 A CA 1.411 53.441 52.037 -0.012 0.000 0.770 58 A CB -0.492 18.506 19.000 -0.003 0.000 1.107 58 A HN 0.891 nan 8.150 nan 0.000 0.396 59 Q N -3.310 116.489 119.800 -0.001 0.000 3.025 59 Q HA 0.502 4.842 4.340 -0.000 0.000 0.333 59 Q C -0.610 175.392 176.000 0.003 0.000 0.808 59 Q CA 0.122 55.926 55.803 0.002 0.000 0.927 59 Q CB 0.332 29.071 28.738 0.001 0.000 1.413 59 Q HN 2.350 nan 8.270 nan 0.000 0.486 60 A N 0.952 123.775 122.820 0.004 0.000 2.610 60 A HA 0.364 4.684 4.320 -0.000 0.000 0.291 60 A C -0.047 177.540 177.584 0.006 0.000 1.116 60 A CA 0.875 52.915 52.037 0.005 0.000 0.963 60 A CB 0.350 19.352 19.000 0.005 0.000 1.220 60 A HN 0.563 nan 8.150 nan 0.000 0.530 61 E N 0.242 120.445 120.200 0.005 0.000 9.129 61 E HA -0.210 4.139 4.350 -0.000 0.000 0.468 61 E C -0.959 175.643 176.600 0.004 0.000 1.365 61 E CA 1.169 57.572 56.400 0.005 0.000 2.372 61 E CB -0.519 29.188 29.700 0.012 0.000 1.025 61 E HN 0.461 nan 8.360 nan 0.000 0.292 62 K N 0.667 121.067 120.400 0.000 0.000 1.032 62 K HA -0.003 4.317 4.320 -0.000 0.000 1.058 62 K C -1.087 175.506 176.600 -0.011 0.000 0.527 62 K CA 0.745 57.031 56.287 -0.002 0.000 0.772 62 K CB -0.804 31.696 32.500 0.001 0.000 3.528 62 K HN 0.573 nan 8.250 nan 0.000 0.104 63 S N 3.468 119.156 115.700 -0.020 0.000 4.588 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.498 63 S C -1.639 172.945 174.600 -0.026 0.000 0.720 63 S CA 0.186 58.367 58.200 -0.031 0.000 1.257 63 S CB -0.524 62.654 63.200 -0.037 0.000 1.968 63 S HN 0.324 nan 8.310 nan 0.000 0.362 64 P HA 0.114 nan 4.420 nan 0.000 0.265 64 P C 0.452 177.740 177.300 -0.020 0.000 1.222 64 P CA -0.062 63.026 63.100 -0.021 0.000 0.767 64 P CB 0.659 32.346 31.700 -0.021 0.000 0.801 65 E N 1.962 122.155 120.200 -0.013 0.000 2.106 65 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 65 E C 1.848 178.444 176.600 -0.006 0.000 0.984 65 E CA 1.012 57.406 56.400 -0.010 0.000 0.806 65 E CB 0.043 29.739 29.700 -0.006 0.000 0.750 65 E HN 0.580 nan 8.360 nan 0.000 0.458 66 Q N 0.157 119.956 119.800 -0.002 0.000 2.230 66 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 66 Q C 2.234 178.237 176.000 0.005 0.000 0.963 66 Q CA 0.649 56.454 55.803 0.005 0.000 0.866 66 Q CB 0.142 28.886 28.738 0.009 0.000 0.931 66 Q HN 0.347 nan 8.270 nan 0.000 0.452 67 L N 0.464 121.685 121.223 -0.003 0.000 2.027 67 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 67 L C 2.475 179.339 176.870 -0.010 0.000 1.074 67 L CA 1.065 55.902 54.840 -0.006 0.000 0.745 67 L CB -0.907 41.139 42.059 -0.022 0.000 0.898 67 L HN 0.331 nan 8.230 nan 0.000 0.433 68 L N -1.419 119.793 121.223 -0.020 0.000 2.265 68 L HA 0.062 4.402 4.340 -0.000 0.000 0.215 68 L C 2.260 179.131 176.870 0.003 0.000 1.117 68 L CA 1.736 56.565 54.840 -0.018 0.000 0.782 68 L CB -1.309 40.734 42.059 -0.027 0.000 0.914 68 L HN 0.049 nan 8.230 nan 0.000 0.441 69 G N -0.099 108.705 108.800 0.007 0.000 2.422 69 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 69 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 69 G C 1.375 176.294 174.900 0.032 0.000 1.140 69 G CA 0.946 46.056 45.100 0.016 0.000 0.775 69 G HN 0.290 nan 8.290 nan 0.000 0.545 70 V N 0.863 120.798 119.914 0.035 0.000 2.302 70 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 70 V C 2.857 179.001 176.094 0.083 0.000 1.036 70 V CA 1.081 63.415 62.300 0.057 0.000 1.020 70 V CB -0.369 31.481 31.823 0.045 0.000 0.657 70 V HN 0.314 nan 8.190 nan 0.000 0.453 71 L N -0.400 120.857 121.223 0.057 0.000 2.079 71 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 71 L C 2.690 179.633 176.870 0.121 0.000 1.081 71 L CA 1.406 56.295 54.840 0.083 0.000 0.752 71 L CB -0.757 41.322 42.059 0.033 0.000 0.896 71 L HN 0.363 nan 8.230 nan 0.000 0.433 72 Q N 0.315 120.158 119.800 0.072 0.000 2.119 72 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 72 Q C 2.347 178.391 176.000 0.073 0.000 0.972 72 Q CA 1.437 57.274 55.803 0.057 0.000 0.847 72 Q CB -0.064 28.689 28.738 0.026 0.000 0.903 72 Q HN 0.444 nan 8.270 nan 0.000 0.433 73 R N -1.010 119.543 120.500 0.088 0.000 2.115 73 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 73 R C 2.097 178.476 176.300 0.132 0.000 1.111 73 R CA 1.175 57.329 56.100 0.090 0.000 0.976 73 R CB -0.150 30.200 30.300 0.083 0.000 0.870 73 R HN 0.277 nan 8.270 nan 0.000 0.445 74 Y N 0.899 121.221 120.300 0.037 0.000 2.176 74 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 74 Y C 2.405 178.336 175.900 0.051 0.000 1.122 74 Y CA 1.391 59.520 58.100 0.048 0.000 1.128 74 Y CB -0.123 38.369 38.460 0.053 0.000 1.005 74 Y HN -0.044 nan 8.280 nan 0.000 0.509 75 Q N 0.014 119.968 119.800 0.257 0.000 2.234 75 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 75 Q C 1.598 177.619 176.000 0.035 0.000 0.980 75 Q CA 1.923 57.801 55.803 0.126 0.000 0.869 75 Q CB -0.226 28.600 28.738 0.147 0.000 0.912 75 Q HN 0.600 nan 8.270 nan 0.000 0.436 76 D N -0.367 120.056 120.400 0.037 0.000 2.097 76 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 76 D C 1.723 178.051 176.300 0.047 0.000 0.989 76 D CA 0.816 54.827 54.000 0.019 0.000 0.827 76 D CB -0.054 40.756 40.800 0.017 0.000 0.966 76 D HN 0.219 nan 8.370 nan 0.000 0.456 77 L N 0.091 121.306 121.223 -0.013 0.000 2.056 77 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 77 L C 2.289 179.124 176.870 -0.058 0.000 1.078 77 L CA 1.440 56.259 54.840 -0.035 0.000 0.749 77 L CB -0.729 41.278 42.059 -0.086 0.000 0.901 77 L HN 0.242 nan 8.230 nan 0.000 0.433 78 C N -0.469 118.731 119.300 -0.166 0.000 2.398 78 C HA -0.255 4.205 4.460 -0.000 0.000 0.276 78 C C 2.766 177.757 174.990 0.001 0.000 1.222 78 C CA 1.151 60.088 59.018 -0.134 0.000 1.746 78 C CB -1.484 26.152 27.740 -0.174 0.000 2.039 78 C HN 0.708 nan 8.230 nan 0.000 0.470 79 H N 1.756 120.800 119.070 -0.044 0.000 2.265 79 H HA -0.136 4.420 4.556 -0.000 0.000 0.295 79 H C 1.936 177.298 175.328 0.056 0.000 1.084 79 H CA 2.281 58.333 56.048 0.007 0.000 1.261 79 H CB -0.659 29.102 29.762 -0.003 0.000 1.360 79 H HN 0.483 nan 8.280 nan 0.000 0.487 80 N N 0.648 119.400 118.700 0.088 0.000 2.005 80 N HA -0.166 4.574 4.740 -0.000 0.000 0.199 80 N C 2.333 177.820 175.510 -0.038 0.000 1.054 80 N CA 1.725 54.797 53.050 0.036 0.000 0.864 80 N CB -0.831 37.730 38.487 0.123 0.000 1.063 80 N HN 0.197 nan 8.380 nan 0.000 0.428 81 V N 1.257 121.170 119.914 -0.002 0.000 2.250 81 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 81 V C 2.191 178.247 176.094 -0.062 0.000 1.065 81 V CA 2.055 64.344 62.300 -0.017 0.000 1.039 81 V CB -0.901 30.917 31.823 -0.009 0.000 0.647 81 V HN 0.336 nan 8.190 nan 0.000 0.446 82 Y N 0.126 120.334 120.300 -0.153 0.000 2.165 82 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 82 Y C 2.553 178.323 175.900 -0.216 0.000 1.155 82 Y CA 2.023 60.023 58.100 -0.166 0.000 1.164 82 Y CB -0.544 37.829 38.460 -0.146 0.000 0.978 82 Y HN 0.302 nan 8.280 nan 0.000 0.513 83 C N 0.314 119.508 119.300 -0.177 0.000 2.446 83 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 83 C C 2.570 177.321 174.990 -0.398 0.000 1.275 83 C CA 1.325 60.188 59.018 -0.258 0.000 1.727 83 C CB -1.180 26.433 27.740 -0.211 0.000 2.010 83 C HN 0.621 nan 8.230 nan 0.000 0.486 84 Q N 0.905 120.489 119.800 -0.359 0.000 2.124 84 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 84 Q C 2.473 177.975 176.000 -0.831 0.000 0.977 84 Q CA 1.771 57.194 55.803 -0.634 0.000 0.850 84 Q CB -0.311 28.389 28.738 -0.064 0.000 0.901 84 Q HN 0.759 nan 8.270 nan 0.000 0.429 85 A N 1.140 123.645 122.820 -0.524 0.000 1.872 85 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 85 A C 1.928 179.198 177.584 -0.524 0.000 1.187 85 A CA 1.034 52.791 52.037 -0.467 0.000 0.614 85 A CB -0.290 18.506 19.000 -0.341 0.000 0.826 85 A HN 0.138 nan 8.150 nan 0.000 0.442 86 E N -0.070 119.777 120.200 -0.589 0.000 2.267 86 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 86 E C 1.905 178.254 176.600 -0.417 0.000 0.998 86 E CA 1.565 57.663 56.400 -0.503 0.000 0.830 86 E CB -0.472 28.906 29.700 -0.537 0.000 0.751 86 E HN 0.653 nan 8.360 nan 0.000 0.491 87 T N 0.571 114.779 114.554 -0.577 0.000 2.894 87 T HA 0.063 4.413 4.350 -0.000 0.000 0.258 87 T C 2.098 176.513 174.700 -0.475 0.000 1.043 87 T CA 0.388 62.151 62.100 -0.561 0.000 1.141 87 T CB 0.033 68.338 68.868 -0.940 0.000 0.873 87 T HN 0.126 nan 8.240 nan 0.000 0.449 88 I N 1.043 121.256 120.570 -0.595 0.000 2.252 88 I HA -0.127 4.042 4.170 -0.000 0.000 0.245 88 I C 2.840 178.855 176.117 -0.169 0.000 1.102 88 I CA 1.125 62.224 61.300 -0.335 0.000 1.385 88 I CB -0.411 37.398 38.000 -0.320 0.000 1.064 88 I HN 0.132 nan 8.210 nan 0.000 0.414 89 R N 1.107 121.481 120.500 -0.209 0.000 2.083 89 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 89 R C 2.351 178.592 176.300 -0.099 0.000 1.137 89 R CA 2.515 58.530 56.100 -0.141 0.000 0.951 89 R CB -0.427 29.766 30.300 -0.179 0.000 0.851 89 R HN 0.413 nan 8.270 nan 0.000 0.434 90 T N -0.324 114.159 114.554 -0.118 0.000 2.684 90 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 90 T C 1.995 176.691 174.700 -0.008 0.000 1.036 90 T CA 1.495 63.560 62.100 -0.059 0.000 1.148 90 T CB -0.635 68.198 68.868 -0.058 0.000 0.863 90 T HN 0.071 nan 8.240 nan 0.000 0.436 91 V N 1.403 121.317 119.914 0.001 0.000 2.469 91 V HA -0.136 3.984 4.120 -0.000 0.000 0.251 91 V C 2.475 178.616 176.094 0.078 0.000 1.064 91 V CA 1.460 63.799 62.300 0.066 0.000 1.066 91 V CB -0.685 31.205 31.823 0.111 0.000 0.667 91 V HN 0.514 nan 8.190 nan 0.000 0.461 92 I N 0.046 120.648 120.570 0.054 0.000 2.339 92 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 92 I C 2.628 178.761 176.117 0.025 0.000 1.096 92 I CA 1.111 62.443 61.300 0.053 0.000 1.408 92 I CB -0.638 37.388 38.000 0.044 0.000 1.092 92 I HN 0.241 nan 8.210 nan 0.000 0.423 93 A N 1.180 123.998 122.820 -0.004 0.000 2.084 93 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 93 A C 2.061 179.651 177.584 0.012 0.000 1.161 93 A CA 1.392 53.420 52.037 -0.015 0.000 0.653 93 A CB -0.616 18.364 19.000 -0.033 0.000 0.802 93 A HN 0.366 nan 8.150 nan 0.000 0.457 94 I N -1.431 119.159 120.570 0.033 0.000 2.928 94 I HA 0.004 4.174 4.170 -0.000 0.000 0.266 94 I C 1.714 177.867 176.117 0.059 0.000 1.234 94 I CA 1.002 62.334 61.300 0.053 0.000 1.483 94 I CB -0.868 37.182 38.000 0.083 0.000 1.097 94 I HN 0.155 nan 8.210 nan 0.000 0.455 95 R N -0.069 120.465 120.500 0.058 0.000 2.468 95 R HA 0.341 4.681 4.340 -0.000 0.000 0.280 95 R C 0.327 176.661 176.300 0.056 0.000 0.963 95 R CA -0.059 56.077 56.100 0.061 0.000 1.083 95 R CB -0.007 30.336 30.300 0.071 0.000 1.200 95 R HN 0.148 nan 8.270 nan 0.000 0.541 96 I N 3.814 124.415 120.570 0.052 0.000 2.421 96 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 96 I C -1.474 174.684 176.117 0.069 0.000 1.089 96 I CA -1.619 59.723 61.300 0.069 0.000 1.354 96 I CB 0.533 38.574 38.000 0.069 0.000 1.413 96 I HN -0.019 nan 8.210 nan 0.000 0.513 97 P HA -0.014 nan 4.420 nan 0.000 0.272 97 P C -0.272 177.069 177.300 0.069 0.000 1.254 97 P CA -0.460 62.674 63.100 0.058 0.000 0.795 97 P CB 0.535 32.262 31.700 0.046 0.000 1.022 98 E N 0.350 120.582 120.200 0.054 0.000 2.480 98 E HA -0.132 4.217 4.350 -0.000 0.000 0.258 98 E C -0.126 176.518 176.600 0.074 0.000 0.984 98 E CA -0.070 56.367 56.400 0.061 0.000 0.930 98 E CB -0.049 29.672 29.700 0.035 0.000 0.936 98 E HN 0.401 nan 8.360 nan 0.000 0.466 99 H N 5.051 124.130 119.070 0.015 0.000 3.046 99 H HA 0.104 4.660 4.556 -0.000 0.000 0.303 99 H C -0.428 174.901 175.328 0.002 0.000 1.002 99 H CA 0.886 56.940 56.048 0.010 0.000 1.460 99 H CB 0.310 30.079 29.762 0.012 0.000 1.493 99 H HN 0.581 nan 8.280 nan 0.000 0.559 100 K N 2.322 122.387 120.400 -0.557 0.000 2.580 100 K HA 0.258 4.578 4.320 -0.000 0.000 0.288 100 K C -0.734 175.647 176.600 -0.365 0.000 1.041 100 K CA -1.005 55.010 56.287 -0.453 0.000 0.855 100 K CB 0.688 33.073 32.500 -0.192 0.000 1.543 100 K HN 0.323 nan 8.250 nan 0.000 0.388 101 E N 0.467 120.535 120.200 -0.221 0.000 2.411 101 E HA 0.200 4.550 4.350 -0.000 0.000 0.204 101 E C -1.205 175.338 176.600 -0.094 0.000 1.059 101 E CA 0.013 56.328 56.400 -0.141 0.000 1.112 101 E CB 0.466 30.104 29.700 -0.103 0.000 1.168 101 E HN 0.370 nan 8.360 nan 0.000 0.445 102 E N -0.991 119.155 120.200 -0.091 0.000 2.456 102 E HA 0.244 4.594 4.350 -0.000 0.000 0.276 102 E C -0.634 175.933 176.600 -0.056 0.000 0.981 102 E CA -0.897 55.464 56.400 -0.065 0.000 0.814 102 E CB 1.152 30.816 29.700 -0.060 0.000 1.382 102 E HN -0.107 nan 8.360 nan 0.000 0.459 103 D N 0.182 120.554 120.400 -0.046 0.000 2.997 103 D HA -0.193 4.447 4.640 -0.000 0.000 0.226 103 D C 0.345 176.625 176.300 -0.034 0.000 1.189 103 D CA 0.637 54.615 54.000 -0.037 0.000 0.834 103 D CB -0.643 40.139 40.800 -0.029 0.000 1.105 103 D HN 0.316 nan 8.370 nan 0.000 0.415 104 N N -0.178 118.497 118.700 -0.041 0.000 2.567 104 N HA -0.007 4.733 4.740 -0.000 0.000 0.195 104 N C 1.506 176.996 175.510 -0.033 0.000 1.242 104 N CA 0.313 53.339 53.050 -0.040 0.000 0.884 104 N CB 0.072 38.526 38.487 -0.055 0.000 1.007 104 N HN 0.484 nan 8.380 nan 0.000 0.450 105 L N -0.630 120.575 121.223 -0.030 0.000 2.044 105 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 105 L C 2.473 179.330 176.870 -0.021 0.000 1.075 105 L CA 1.255 56.079 54.840 -0.028 0.000 0.747 105 L CB -0.804 41.235 42.059 -0.033 0.000 0.903 105 L HN 0.155 nan 8.230 nan 0.000 0.435 106 G N 0.088 108.876 108.800 -0.020 0.000 2.404 106 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 106 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 106 G C 1.599 176.509 174.900 0.018 0.000 1.174 106 G CA 0.940 46.032 45.100 -0.013 0.000 0.780 106 G HN 0.176 nan 8.290 nan 0.000 0.537 107 V N 1.920 121.851 119.914 0.028 0.000 2.324 107 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 107 V C 3.335 179.491 176.094 0.103 0.000 1.060 107 V CA 2.093 64.439 62.300 0.076 0.000 1.042 107 V CB -1.260 30.589 31.823 0.044 0.000 0.650 107 V HN 0.482 nan 8.190 nan 0.000 0.450 108 A N 0.068 122.902 122.820 0.022 0.000 1.892 108 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 108 A C 2.438 180.069 177.584 0.078 0.000 1.188 108 A CA 2.410 54.457 52.037 0.016 0.000 0.631 108 A CB -0.899 18.094 19.000 -0.012 0.000 0.822 108 A HN 0.344 nan 8.150 nan 0.000 0.447 109 V N 0.134 120.080 119.914 0.054 0.000 2.252 109 V HA -0.393 3.727 4.120 -0.000 0.000 0.249 109 V C 2.691 178.835 176.094 0.083 0.000 1.056 109 V CA 2.457 64.787 62.300 0.050 0.000 1.022 109 V CB -1.105 30.727 31.823 0.015 0.000 0.641 109 V HN 0.682 nan 8.190 nan 0.000 0.445 110 Q N -0.810 119.051 119.800 0.101 0.000 2.062 110 Q HA -0.307 4.033 4.340 -0.000 0.000 0.209 110 Q C 2.208 178.261 176.000 0.088 0.000 0.996 110 Q CA 2.452 58.314 55.803 0.098 0.000 0.859 110 Q CB -0.414 28.391 28.738 0.113 0.000 0.920 110 Q HN 0.725 nan 8.270 nan 0.000 0.415 111 H N 0.110 119.195 119.070 0.026 0.000 2.319 111 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 111 H C 2.046 177.389 175.328 0.024 0.000 1.092 111 H CA 1.641 57.703 56.048 0.023 0.000 1.302 111 H CB -0.429 29.346 29.762 0.021 0.000 1.373 111 H HN 0.385 nan 8.280 nan 0.000 0.497 112 A N 0.206 123.116 122.820 0.150 0.000 1.883 112 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 112 A C 2.637 180.262 177.584 0.069 0.000 1.186 112 A CA 2.060 54.152 52.037 0.091 0.000 0.624 112 A CB -0.960 18.083 19.000 0.072 0.000 0.822 112 A HN 0.260 nan 8.150 nan 0.000 0.444 113 V N -0.081 119.875 119.914 0.070 0.000 2.427 113 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 113 V C 2.525 178.645 176.094 0.043 0.000 1.051 113 V CA 1.786 64.128 62.300 0.070 0.000 1.048 113 V CB -0.774 31.104 31.823 0.093 0.000 0.666 113 V HN 0.554 nan 8.190 nan 0.000 0.456 114 L N -0.527 120.705 121.223 0.015 0.000 2.083 114 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 114 L C 2.594 179.456 176.870 -0.013 0.000 1.083 114 L CA 1.694 56.518 54.840 -0.027 0.000 0.752 114 L CB -0.451 41.550 42.059 -0.098 0.000 0.899 114 L HN 0.289 nan 8.230 nan 0.000 0.433 115 K N -0.215 120.191 120.400 0.011 0.000 2.148 115 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 115 K C 2.032 178.648 176.600 0.026 0.000 1.050 115 K CA 1.184 57.484 56.287 0.022 0.000 0.942 115 K CB -0.046 32.478 32.500 0.041 0.000 0.724 115 K HN 0.276 nan 8.250 nan 0.000 0.446 116 I N 0.613 121.203 120.570 0.033 0.000 2.286 116 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 116 I C 1.874 178.008 176.117 0.028 0.000 1.104 116 I CA 1.132 62.455 61.300 0.039 0.000 1.397 116 I CB 0.093 38.123 38.000 0.051 0.000 1.072 116 I HN 0.141 nan 8.210 nan 0.000 0.417 117 I N 1.158 121.736 120.570 0.013 0.000 2.127 117 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 117 I C 2.244 178.348 176.117 -0.023 0.000 1.075 117 I CA 1.991 63.281 61.300 -0.016 0.000 1.334 117 I CB -0.607 37.368 38.000 -0.042 0.000 1.040 117 I HN 0.362 nan 8.210 nan 0.000 0.405 118 D N 1.088 121.476 120.400 -0.019 0.000 2.154 118 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 118 D C 2.017 178.323 176.300 0.011 0.000 1.003 118 D CA 1.912 55.905 54.000 -0.011 0.000 0.849 118 D CB -0.063 40.733 40.800 -0.005 0.000 0.942 118 D HN 0.343 nan 8.370 nan 0.000 0.446 119 E N -0.303 119.910 120.200 0.021 0.000 2.058 119 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 119 E C 2.415 179.038 176.600 0.038 0.000 0.997 119 E CA 0.609 57.028 56.400 0.033 0.000 0.801 119 E CB -0.264 29.463 29.700 0.045 0.000 0.746 119 E HN 0.367 nan 8.360 nan 0.000 0.450 120 L N 1.111 122.356 121.223 0.036 0.000 2.013 120 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 120 L C 2.338 179.236 176.870 0.047 0.000 1.073 120 L CA 1.614 56.478 54.840 0.040 0.000 0.753 120 L CB -0.308 41.762 42.059 0.018 0.000 0.890 120 L HN 0.226 nan 8.230 nan 0.000 0.432 121 E N -0.166 120.062 120.200 0.046 0.000 2.118 121 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 121 E C 2.146 178.824 176.600 0.131 0.000 0.992 121 E CA 1.428 57.908 56.400 0.133 0.000 0.804 121 E CB -0.145 29.622 29.700 0.113 0.000 0.741 121 E HN 0.574 nan 8.360 nan 0.000 0.458 122 I N 1.287 121.901 120.570 0.073 0.000 2.315 122 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 122 I C 2.260 178.392 176.117 0.025 0.000 1.117 122 I CA 0.900 62.227 61.300 0.044 0.000 1.404 122 I CB -0.260 37.756 38.000 0.027 0.000 1.071 122 I HN 0.001 nan 8.210 nan 0.000 0.419 123 K N 0.562 120.975 120.400 0.023 0.000 2.057 123 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 123 K C 2.015 178.628 176.600 0.021 0.000 1.049 123 K CA 2.006 58.295 56.287 0.002 0.000 0.931 123 K CB -0.906 31.599 32.500 0.008 0.000 0.714 123 K HN 0.457 nan 8.250 nan 0.000 0.440 124 T N -1.104 113.470 114.554 0.035 0.000 3.163 124 T HA 0.077 4.427 4.350 -0.000 0.000 0.260 124 T C 1.565 176.264 174.700 -0.003 0.000 1.156 124 T CA 0.411 62.521 62.100 0.017 0.000 1.072 124 T CB -0.146 68.743 68.868 0.036 0.000 0.937 124 T HN 0.075 nan 8.240 nan 0.000 0.528 125 L N -0.639 120.584 121.223 0.000 0.000 2.858 125 L HA 0.454 4.794 4.340 -0.000 0.000 0.251 125 L C 2.448 179.318 176.870 -0.001 0.000 1.149 125 L CA 0.162 54.987 54.840 -0.025 0.000 0.955 125 L CB 0.201 42.226 42.059 -0.057 0.000 1.289 125 L HN 0.389 nan 8.230 nan 0.000 0.542 126 G N -0.976 107.833 108.800 0.014 0.000 2.777 126 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.211 126 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.211 126 G C 1.198 176.121 174.900 0.039 0.000 1.149 126 G CA 0.538 45.645 45.100 0.012 0.000 0.785 126 G HN 0.272 nan 8.290 nan 0.000 0.536 127 S N -0.888 114.865 115.700 0.089 0.000 2.679 127 S HA 0.164 4.634 4.470 -0.000 0.000 0.258 127 S C 1.823 176.592 174.600 0.280 0.000 1.068 127 S CA 0.209 58.514 58.200 0.174 0.000 1.115 127 S CB 0.857 64.204 63.200 0.245 0.000 1.078 127 S HN 0.344 nan 8.310 nan 0.000 0.603 128 G N 1.125 110.021 108.800 0.159 0.000 3.234 128 G HA2 0.098 4.058 3.960 -0.000 0.000 0.221 128 G HA3 0.098 4.058 3.960 -0.000 0.000 0.221 128 G C 0.629 175.580 174.900 0.085 0.000 1.229 128 G CA 0.277 45.441 45.100 0.107 0.000 0.909 128 G HN 0.242 nan 8.290 nan 0.000 0.510 129 E N -0.588 119.676 120.200 0.106 0.000 2.679 129 E HA 0.057 4.407 4.350 -0.000 0.000 0.221 129 E C 1.508 178.162 176.600 0.091 0.000 0.928 129 E CA -0.111 56.331 56.400 0.071 0.000 1.296 129 E CB 0.269 29.991 29.700 0.037 0.000 1.235 129 E HN 0.326 nan 8.360 nan 0.000 0.622 130 K N 0.772 121.253 120.400 0.135 0.000 2.589 130 K HA -0.027 4.293 4.320 -0.000 0.000 0.195 130 K C 1.834 178.509 176.600 0.125 0.000 1.040 130 K CA 0.663 57.051 56.287 0.168 0.000 0.950 130 K CB 0.092 32.703 32.500 0.186 0.000 0.781 130 K HN -0.120 nan 8.250 nan 0.000 0.486 131 S N -0.110 115.634 115.700 0.074 0.000 2.371 131 S HA -0.009 4.461 4.470 -0.000 0.000 0.219 131 S C 1.945 176.529 174.600 -0.027 0.000 1.040 131 S CA 0.825 59.033 58.200 0.012 0.000 0.958 131 S CB -0.034 63.184 63.200 0.030 0.000 0.860 131 S HN 0.476 nan 8.310 nan 0.000 0.487 132 G N 0.065 108.863 108.800 -0.004 0.000 2.708 132 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.210 132 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.210 132 G C 1.226 176.112 174.900 -0.023 0.000 1.141 132 G CA 0.996 46.084 45.100 -0.020 0.000 0.788 132 G HN 0.550 nan 8.290 nan 0.000 0.531 133 S N -1.215 114.482 115.700 -0.006 0.000 2.593 133 S HA 0.238 4.708 4.470 -0.000 0.000 0.235 133 S C 2.263 176.818 174.600 -0.075 0.000 1.059 133 S CA 1.060 59.275 58.200 0.026 0.000 0.953 133 S CB -0.086 63.188 63.200 0.123 0.000 0.897 133 S HN 0.304 nan 8.310 nan 0.000 0.507 134 G N 0.847 109.515 108.800 -0.220 0.000 2.408 134 G HA2 0.077 4.037 3.960 -0.000 0.000 0.217 134 G HA3 0.077 4.037 3.960 -0.000 0.000 0.217 134 G C 1.160 175.663 174.900 -0.662 0.000 1.150 134 G CA 0.851 45.482 45.100 -0.781 0.000 0.776 134 G HN 0.591 nan 8.290 nan 0.000 0.542 135 G N -0.230 108.374 108.800 -0.326 0.000 3.337 135 G HA2 0.417 4.377 3.960 -0.000 0.000 0.246 135 G HA3 0.417 4.377 3.960 -0.000 0.000 0.246 135 G C 1.326 176.122 174.900 -0.173 0.000 1.131 135 G CA 0.997 45.956 45.100 -0.234 0.000 0.773 135 G HN 0.523 nan 8.290 nan 0.000 0.544 136 A N 1.588 124.317 122.820 -0.153 0.000 2.081 136 A HA 0.247 4.567 4.320 -0.000 0.000 0.214 136 A C 0.552 178.094 177.584 -0.071 0.000 1.158 136 A CA 1.018 53.001 52.037 -0.089 0.000 0.724 136 A CB -0.050 18.926 19.000 -0.041 0.000 0.826 136 A HN 0.330 nan 8.150 nan 0.000 0.463 137 P HA 0.060 nan 4.420 nan 0.000 0.252 137 P C 0.845 178.114 177.300 -0.051 0.000 1.211 137 P CA 0.982 64.069 63.100 -0.022 0.000 0.824 137 P CB 0.370 32.107 31.700 0.061 0.000 1.077 138 T N 0.706 115.199 114.554 -0.101 0.000 2.985 138 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 138 T C -0.667 173.966 174.700 -0.112 0.000 1.076 138 T CA 0.959 63.001 62.100 -0.097 0.000 1.135 138 T CB -1.729 67.063 68.868 -0.126 0.000 0.890 138 T HN 0.289 nan 8.240 nan 0.000 0.480 139 P HA 0.125 nan 4.420 nan 0.000 0.225 139 P C 1.311 178.430 177.300 -0.302 0.000 1.156 139 P CA 0.748 63.681 63.100 -0.279 0.000 0.787 139 P CB -0.140 31.390 31.700 -0.284 0.000 0.802 140 I N -0.635 119.848 120.570 -0.145 0.000 2.585 140 I HA 0.025 4.195 4.170 -0.000 0.000 0.254 140 I C 2.649 178.773 176.117 0.012 0.000 1.129 140 I CA 1.269 62.537 61.300 -0.053 0.000 1.455 140 I CB -1.019 36.965 38.000 -0.027 0.000 1.111 140 I HN -0.062 nan 8.210 nan 0.000 0.433 141 G N 0.827 109.623 108.800 -0.008 0.000 2.408 141 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 141 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 141 G C 1.701 176.624 174.900 0.038 0.000 1.156 141 G CA 0.220 45.330 45.100 0.016 0.000 0.793 141 G HN 0.188 nan 8.290 nan 0.000 0.535 142 M N -0.648 118.972 119.600 0.033 0.000 2.506 142 M HA 0.240 4.720 4.480 -0.000 0.000 0.260 142 M C 0.868 177.299 176.300 0.218 0.000 1.104 142 M CA 0.230 55.577 55.300 0.078 0.000 1.112 142 M CB 0.073 32.697 32.600 0.040 0.000 1.401 142 M HN 0.179 nan 8.290 nan 0.000 0.473 143 Y N 0.043 120.335 120.300 -0.013 0.000 2.314 143 Y HA 0.335 4.885 4.550 -0.000 0.000 0.359 143 Y C 1.337 177.232 175.900 -0.008 0.000 1.360 143 Y CA -0.575 57.519 58.100 -0.010 0.000 1.697 143 Y CB 0.583 39.037 38.460 -0.010 0.000 1.630 143 Y HN 0.178 nan 8.280 nan 0.000 0.583 144 A N 0.467 123.358 122.820 0.118 0.000 2.832 144 A HA -0.254 4.066 4.320 -0.000 0.000 0.280 144 A C 1.200 178.799 177.584 0.025 0.000 1.464 144 A CA 1.018 53.082 52.037 0.045 0.000 0.804 144 A CB -2.587 16.451 19.000 0.063 0.000 1.020 144 A HN 0.818 nan 8.150 nan 0.000 0.563 145 L N -2.795 118.428 121.223 0.000 0.000 2.261 145 L HA 0.069 4.409 4.340 -0.000 0.000 0.216 145 L C 1.196 178.056 176.870 -0.017 0.000 1.114 145 L CA 1.859 56.697 54.840 -0.003 0.000 0.777 145 L CB -0.154 41.884 42.059 -0.035 0.000 0.910 145 L HN 0.453 nan 8.230 nan 0.000 0.440 146 R N 1.551 122.034 120.500 -0.028 0.000 2.287 146 R HA 0.141 4.481 4.340 -0.000 0.000 0.327 146 R C 0.358 176.651 176.300 -0.012 0.000 1.109 146 R CA -0.412 55.674 56.100 -0.024 0.000 1.013 146 R CB 0.379 30.657 30.300 -0.036 0.000 1.126 146 R HN 0.377 nan 8.270 nan 0.000 0.503 177 P HA -0.052 nan 4.420 nan 0.000 0.234 177 P C 1.434 178.733 177.300 -0.002 0.000 1.167 177 P CA 1.173 64.272 63.100 -0.000 0.000 0.763 177 P CB -0.121 31.579 31.700 0.000 0.000 0.835 178 S N -0.834 114.865 115.700 -0.002 0.000 2.461 178 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 178 S C 1.944 176.543 174.600 -0.002 0.000 1.005 178 S CA 0.061 58.259 58.200 -0.003 0.000 0.942 178 S CB -1.399 61.800 63.200 -0.002 0.000 0.776 178 S HN 0.095 nan 8.310 nan 0.000 0.514 179 L N 0.426 121.650 121.223 0.002 0.000 2.156 179 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 179 L C 2.361 179.233 176.870 0.004 0.000 1.095 179 L CA 0.993 55.837 54.840 0.006 0.000 0.770 179 L CB -0.287 41.778 42.059 0.009 0.000 0.914 179 L HN 0.416 nan 8.230 nan 0.000 0.439 180 L N -0.338 120.885 121.223 0.001 0.000 2.046 180 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 180 L C 2.155 179.019 176.870 -0.009 0.000 1.077 180 L CA 1.816 56.654 54.840 -0.002 0.000 0.747 180 L CB -0.360 41.696 42.059 -0.004 0.000 0.896 180 L HN 0.187 nan 8.230 nan 0.000 0.432 181 L N -0.547 120.668 121.223 -0.013 0.000 2.201 181 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 181 L C 2.490 179.349 176.870 -0.017 0.000 1.105 181 L CA 1.295 56.121 54.840 -0.023 0.000 0.775 181 L CB -0.641 41.402 42.059 -0.026 0.000 0.913 181 L HN 0.441 nan 8.230 nan 0.000 0.440 182 E N 0.572 120.768 120.200 -0.007 0.000 2.274 182 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 182 E C 2.293 178.898 176.600 0.007 0.000 0.996 182 E CA 0.442 56.843 56.400 0.002 0.000 0.840 182 E CB 0.172 29.877 29.700 0.008 0.000 0.772 182 E HN 0.486 nan 8.360 nan 0.000 0.491 183 L N 0.199 121.423 121.223 0.001 0.000 2.209 183 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 183 L C 2.719 179.586 176.870 -0.005 0.000 1.094 183 L CA 0.542 55.382 54.840 0.001 0.000 0.790 183 L CB -0.138 41.920 42.059 -0.002 0.000 0.932 183 L HN 0.096 nan 8.230 nan 0.000 0.447 184 R N -0.659 119.831 120.500 -0.015 0.000 2.081 184 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 184 R C 2.246 178.535 176.300 -0.018 0.000 1.131 184 R CA 1.322 57.404 56.100 -0.028 0.000 0.960 184 R CB 0.050 30.318 30.300 -0.054 0.000 0.856 184 R HN 0.349 nan 8.270 nan 0.000 0.436 185 Q N 0.304 120.098 119.800 -0.009 0.000 2.049 185 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 185 Q C 2.059 178.087 176.000 0.046 0.000 0.971 185 Q CA 0.852 56.658 55.803 0.004 0.000 0.833 185 Q CB -0.051 28.685 28.738 -0.003 0.000 0.896 185 Q HN 0.356 nan 8.270 nan 0.000 0.434 186 I N 1.863 122.473 120.570 0.067 0.000 2.657 186 I HA -0.220 3.950 4.170 -0.000 0.000 0.261 186 I C 1.376 177.593 176.117 0.167 0.000 1.212 186 I CA 1.211 62.601 61.300 0.150 0.000 1.453 186 I CB -0.834 37.228 38.000 0.104 0.000 1.092 186 I HN 0.147 nan 8.210 nan 0.000 0.452 187 D N 0.574 121.019 120.400 0.074 0.000 2.197 187 D HA 0.061 4.701 4.640 -0.000 0.000 0.212 187 D C 2.238 178.584 176.300 0.076 0.000 0.963 187 D CA 1.245 55.274 54.000 0.049 0.000 0.864 187 D CB 0.213 41.017 40.800 0.007 0.000 1.009 187 D HN 0.245 nan 8.370 nan 0.000 0.479 188 A N 1.143 123.991 122.820 0.046 0.000 1.929 188 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 188 A C 1.817 179.418 177.584 0.028 0.000 1.176 188 A CA 1.385 53.438 52.037 0.026 0.000 0.628 188 A CB -0.276 18.721 19.000 -0.004 0.000 0.816 188 A HN -0.010 nan 8.150 nan 0.000 0.444 189 D N -0.645 119.779 120.400 0.039 0.000 2.104 189 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 189 D C 1.402 177.671 176.300 -0.053 0.000 0.994 189 D CA 1.191 55.178 54.000 -0.021 0.000 0.830 189 D CB -0.408 40.372 40.800 -0.033 0.000 0.959 189 D HN 0.456 nan 8.370 nan 0.000 0.452 190 F N -0.147 119.768 119.950 -0.057 0.000 2.546 190 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 190 F C 2.137 177.885 175.800 -0.087 0.000 1.120 190 F CA 0.483 58.439 58.000 -0.073 0.000 1.456 190 F CB 0.060 39.020 39.000 -0.066 0.000 1.088 190 F HN -0.051 nan 8.300 nan 0.000 0.572 191 M N -1.393 118.257 119.600 0.084 0.000 2.476 191 M HA 0.032 4.512 4.480 -0.000 0.000 0.262 191 M C 2.007 178.295 176.300 -0.019 0.000 1.111 191 M CA 0.753 56.071 55.300 0.030 0.000 1.127 191 M CB -0.864 31.757 32.600 0.035 0.000 1.376 191 M HN 0.201 nan 8.290 nan 0.000 0.465 192 L N 0.802 121.997 121.223 -0.047 0.000 2.095 192 L HA -0.058 4.282 4.340 -0.000 0.000 0.204 192 L C 2.138 178.950 176.870 -0.096 0.000 1.080 192 L CA 1.675 56.467 54.840 -0.080 0.000 0.759 192 L CB -0.490 41.519 42.059 -0.083 0.000 0.914 192 L HN 0.039 nan 8.230 nan 0.000 0.439 193 K N -0.396 119.925 120.400 -0.132 0.000 2.152 193 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 193 K C 2.042 178.540 176.600 -0.169 0.000 1.048 193 K CA 1.573 57.760 56.287 -0.166 0.000 0.933 193 K CB -0.922 31.423 32.500 -0.259 0.000 0.721 193 K HN 0.322 nan 8.250 nan 0.000 0.447 194 V N 1.450 121.254 119.914 -0.183 0.000 2.283 194 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 194 V C 2.585 178.661 176.094 -0.031 0.000 1.039 194 V CA 1.971 64.125 62.300 -0.243 0.000 1.016 194 V CB -0.549 31.165 31.823 -0.181 0.000 0.650 194 V HN 0.416 nan 8.190 nan 0.000 0.449 195 E N 0.446 120.654 120.200 0.014 0.000 2.070 195 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 195 E C 2.186 178.827 176.600 0.068 0.000 1.004 195 E CA 1.909 58.358 56.400 0.082 0.000 0.805 195 E CB -0.231 29.404 29.700 -0.110 0.000 0.744 195 E HN 0.566 nan 8.360 nan 0.000 0.451 196 L N 0.290 121.518 121.223 0.010 0.000 2.027 196 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 196 L C 2.807 179.731 176.870 0.089 0.000 1.074 196 L CA 0.967 55.826 54.840 0.032 0.000 0.745 196 L CB -0.618 41.436 42.059 -0.008 0.000 0.898 196 L HN 0.268 nan 8.230 nan 0.000 0.433 197 A N -0.279 122.591 122.820 0.083 0.000 1.940 197 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 197 A C 2.359 180.088 177.584 0.243 0.000 1.176 197 A CA 2.390 54.525 52.037 0.162 0.000 0.631 197 A CB -0.908 18.217 19.000 0.208 0.000 0.814 197 A HN 0.389 nan 8.150 nan 0.000 0.446 198 T N -0.132 114.573 114.554 0.252 0.000 2.708 198 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 198 T C 2.053 176.856 174.700 0.173 0.000 1.037 198 T CA 1.992 64.232 62.100 0.235 0.000 1.146 198 T CB -0.588 68.417 68.868 0.228 0.000 0.865 198 T HN 0.601 nan 8.240 nan 0.000 0.435 199 T N 1.189 115.837 114.554 0.158 0.000 2.652 199 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 199 T C 1.818 176.584 174.700 0.111 0.000 1.039 199 T CA 1.396 63.569 62.100 0.122 0.000 1.153 199 T CB -0.525 68.404 68.868 0.102 0.000 0.863 199 T HN 0.447 nan 8.240 nan 0.000 0.428 200 H N 0.951 120.058 119.070 0.061 0.000 2.321 200 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 200 H C 2.411 177.771 175.328 0.052 0.000 1.087 200 H CA 1.440 57.519 56.048 0.050 0.000 1.319 200 H CB -0.640 29.150 29.762 0.047 0.000 1.379 200 H HN 0.201 nan 8.280 nan 0.000 0.501 201 L N 1.348 122.740 121.223 0.283 0.000 1.997 201 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 201 L C 2.968 179.899 176.870 0.101 0.000 1.074 201 L CA 2.569 57.526 54.840 0.195 0.000 0.763 201 L CB -1.152 40.995 42.059 0.146 0.000 0.890 201 L HN 0.476 nan 8.230 nan 0.000 0.434 202 S N -2.303 113.442 115.700 0.075 0.000 2.368 202 S HA -0.296 4.174 4.470 -0.000 0.000 0.226 202 S C 1.926 176.534 174.600 0.014 0.000 1.044 202 S CA 2.063 60.287 58.200 0.041 0.000 1.062 202 S CB -1.487 61.736 63.200 0.039 0.000 0.931 202 S HN 0.590 nan 8.310 nan 0.000 0.440 203 T N 2.837 117.376 114.554 -0.024 0.000 2.607 203 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 203 T C 1.960 176.632 174.700 -0.045 0.000 1.049 203 T CA 1.808 63.864 62.100 -0.074 0.000 1.162 203 T CB -0.490 68.257 68.868 -0.202 0.000 0.863 203 T HN 0.228 nan 8.240 nan 0.000 0.424 204 M N 0.791 120.376 119.600 -0.025 0.000 2.089 204 M HA -0.131 4.349 4.480 -0.000 0.000 0.257 204 M C 2.470 178.794 176.300 0.040 0.000 1.071 204 M CA 1.425 56.752 55.300 0.045 0.000 1.096 204 M CB -1.437 31.247 32.600 0.139 0.000 1.330 204 M HN 0.155 nan 8.290 nan 0.000 0.403 205 V N 0.056 119.992 119.914 0.038 0.000 2.233 205 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 205 V C 2.402 178.512 176.094 0.027 0.000 1.050 205 V CA 2.027 64.344 62.300 0.029 0.000 1.010 205 V CB -0.813 31.026 31.823 0.026 0.000 0.637 205 V HN 0.459 nan 8.190 nan 0.000 0.444 206 R N 0.321 120.834 120.500 0.022 0.000 2.119 206 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 206 R C 2.428 178.748 176.300 0.033 0.000 1.146 206 R CA 1.675 57.789 56.100 0.023 0.000 0.962 206 R CB -0.803 29.505 30.300 0.014 0.000 0.863 206 R HN 0.570 nan 8.270 nan 0.000 0.442 207 A N 0.817 123.654 122.820 0.029 0.000 1.865 207 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 207 A C 2.430 180.050 177.584 0.060 0.000 1.191 207 A CA 1.755 53.816 52.037 0.039 0.000 0.623 207 A CB -0.679 18.339 19.000 0.030 0.000 0.826 207 A HN 0.137 nan 8.150 nan 0.000 0.444 208 V N 0.903 120.852 119.914 0.057 0.000 2.332 208 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 208 V C 2.453 178.606 176.094 0.098 0.000 1.055 208 V CA 1.755 64.099 62.300 0.072 0.000 1.038 208 V CB -0.841 31.008 31.823 0.045 0.000 0.651 208 V HN 0.514 nan 8.190 nan 0.000 0.450 209 I N 1.006 121.620 120.570 0.072 0.000 2.099 209 I HA -0.280 3.889 4.170 -0.000 0.000 0.239 209 I C 2.397 178.601 176.117 0.145 0.000 1.066 209 I CA 2.433 63.783 61.300 0.083 0.000 1.324 209 I CB -1.850 36.180 38.000 0.051 0.000 1.037 209 I HN 0.483 nan 8.210 nan 0.000 0.401 210 N N 1.363 120.132 118.700 0.114 0.000 2.011 210 N HA -0.229 4.511 4.740 -0.000 0.000 0.199 210 N C 1.898 177.501 175.510 0.155 0.000 1.047 210 N CA 2.568 55.690 53.050 0.120 0.000 0.863 210 N CB -0.310 38.227 38.487 0.083 0.000 1.056 210 N HN 0.329 nan 8.380 nan 0.000 0.427 211 A N -0.783 122.122 122.820 0.141 0.000 1.915 211 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 211 A C 2.303 180.016 177.584 0.215 0.000 1.198 211 A CA 2.005 54.130 52.037 0.148 0.000 0.647 211 A CB -1.555 17.521 19.000 0.126 0.000 0.825 211 A HN 0.699 nan 8.150 nan 0.000 0.456 212 Y N 0.300 120.676 120.300 0.126 0.000 2.092 212 Y HA -0.143 4.407 4.550 -0.000 0.000 0.282 212 Y C 2.061 178.130 175.900 0.281 0.000 1.126 212 Y CA 1.919 60.128 58.100 0.182 0.000 1.111 212 Y CB -0.416 38.129 38.460 0.141 0.000 0.987 212 Y HN 0.200 nan 8.280 nan 0.000 0.489 213 L N -0.376 121.123 121.223 0.461 0.000 2.211 213 L HA -0.302 4.038 4.340 -0.000 0.000 0.216 213 L C 2.061 179.178 176.870 0.412 0.000 1.092 213 L CA 1.017 56.076 54.840 0.365 0.000 0.767 213 L CB -0.687 41.532 42.059 0.266 0.000 0.894 213 L HN 0.352 nan 8.230 nan 0.000 0.437 214 L N -0.975 120.410 121.223 0.270 0.000 2.071 214 L HA -0.053 4.287 4.340 -0.000 0.000 0.201 214 L C 2.281 179.189 176.870 0.063 0.000 1.076 214 L CA 1.501 56.440 54.840 0.165 0.000 0.755 214 L CB -1.038 41.080 42.059 0.097 0.000 0.915 214 L HN 0.237 nan 8.230 nan 0.000 0.445 215 N N -0.715 118.007 118.700 0.037 0.000 2.124 215 N HA -0.196 4.544 4.740 -0.000 0.000 0.189 215 N C 1.603 176.957 175.510 -0.260 0.000 1.050 215 N CA 1.498 54.491 53.050 -0.095 0.000 0.848 215 N CB -0.498 37.971 38.487 -0.029 0.000 1.027 215 N HN 0.538 nan 8.380 nan 0.000 0.435 216 W N 3.080 124.176 121.300 -0.340 0.000 1.919 216 W HA -0.480 4.180 4.660 -0.000 0.000 0.338 216 W C 1.414 177.756 176.519 -0.295 0.000 1.786 216 W CA 2.425 59.478 57.345 -0.486 0.000 2.074 216 W CB -1.532 27.391 29.460 -0.894 0.000 0.927 216 W HN 0.208 nan 8.180 nan 0.000 0.461 217 K N 1.496 121.219 120.400 -1.129 0.000 2.127 217 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 217 K C 2.049 178.389 176.600 -0.433 0.000 1.047 217 K CA 2.357 58.059 56.287 -0.974 0.000 0.927 217 K CB -0.739 30.976 32.500 -1.309 0.000 0.716 217 K HN 0.413 nan 8.250 nan 0.000 0.450 218 K N 0.470 120.656 120.400 -0.356 0.000 2.148 218 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 218 K C 2.097 178.638 176.600 -0.097 0.000 1.050 218 K CA 0.959 57.133 56.287 -0.189 0.000 0.942 218 K CB -0.153 32.255 32.500 -0.152 0.000 0.724 218 K HN -0.007 nan 8.250 nan 0.000 0.446 219 L N 0.465 121.645 121.223 -0.071 0.000 2.083 219 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 219 L C 1.929 178.824 176.870 0.042 0.000 1.083 219 L CA 1.586 56.435 54.840 0.015 0.000 0.752 219 L CB -0.319 41.778 42.059 0.063 0.000 0.899 219 L HN 0.120 nan 8.230 nan 0.000 0.433 220 I N -2.622 117.967 120.570 0.031 0.000 2.731 220 I HA -0.014 4.156 4.170 -0.000 0.000 0.260 220 I C 1.174 177.299 176.117 0.013 0.000 1.138 220 I CA 0.592 61.926 61.300 0.057 0.000 1.461 220 I CB -0.170 37.891 38.000 0.103 0.000 1.128 220 I HN 0.073 nan 8.210 nan 0.000 0.438 221 Q N 2.423 122.199 119.800 -0.040 0.000 2.626 221 Q HA 0.266 4.606 4.340 -0.000 0.000 0.239 221 Q C -1.855 174.113 176.000 -0.054 0.000 1.101 221 Q CA -1.421 54.353 55.803 -0.048 0.000 0.918 221 Q CB 1.351 30.038 28.738 -0.085 0.000 1.151 221 Q HN 0.212 nan 8.270 nan 0.000 0.531 222 P HA 0.104 nan 4.420 nan 0.000 0.251 222 P C 0.507 177.796 177.300 -0.018 0.000 1.223 222 P CA 0.264 63.353 63.100 -0.019 0.000 0.796 222 P CB 0.621 32.327 31.700 0.009 0.000 1.068 223 R N -1.776 118.715 120.500 -0.015 0.000 2.517 223 R HA 0.167 4.507 4.340 -0.000 0.000 0.265 223 R C 0.728 177.022 176.300 -0.009 0.000 0.921 223 R CA 0.532 56.625 56.100 -0.011 0.000 1.054 223 R CB 0.240 30.540 30.300 0.001 0.000 1.340 223 R HN -0.029 nan 8.270 nan 0.000 0.551 224 T N -0.024 114.522 114.554 -0.014 0.000 13.608 224 T HA -0.323 4.027 4.350 -0.000 0.000 0.419 224 T C 1.082 175.796 174.700 0.023 0.000 1.441 224 T CA 2.459 64.554 62.100 -0.008 0.000 2.350 224 T CB -1.501 67.356 68.868 -0.018 0.000 2.789 224 T HN 0.560 nan 8.240 nan 0.000 0.511 225 G N 0.040 108.864 108.800 0.040 0.000 2.136 225 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 225 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 225 G C 0.680 175.704 174.900 0.207 0.000 0.989 225 G CA 1.424 46.593 45.100 0.115 0.000 0.682 225 G HN 1.814 nan 8.290 nan 0.000 0.522 226 T N -1.507 113.116 114.554 0.114 0.000 3.148 226 T HA 0.171 4.521 4.350 -0.000 0.000 0.253 226 T C 1.554 176.323 174.700 0.115 0.000 1.134 226 T CA 1.180 63.348 62.100 0.113 0.000 1.051 226 T CB -0.228 68.664 68.868 0.041 0.000 0.959 226 T HN 0.483 nan 8.240 nan 0.000 0.525 227 D N 0.251 120.686 120.400 0.059 0.000 2.407 227 D HA -0.115 4.525 4.640 -0.000 0.000 0.234 227 D C 0.808 177.050 176.300 -0.098 0.000 1.029 227 D CA 0.399 54.375 54.000 -0.040 0.000 0.937 227 D CB -0.799 39.942 40.800 -0.098 0.000 0.882 227 D HN 0.516 nan 8.370 nan 0.000 0.531 228 H N -0.306 118.755 119.070 -0.015 0.000 2.572 228 H HA 0.165 4.721 4.556 -0.000 0.000 0.278 228 H C 1.008 176.329 175.328 -0.011 0.000 1.050 228 H CA 0.246 56.287 56.048 -0.012 0.000 1.168 228 H CB 0.086 29.842 29.762 -0.011 0.000 1.316 228 H HN 0.139 nan 8.280 nan 0.000 0.610 229 M N -0.094 119.540 119.600 0.056 0.000 2.618 229 M HA 0.002 4.481 4.480 -0.000 0.000 0.240 229 M C 1.112 177.417 176.300 0.009 0.000 1.123 229 M CA 0.386 55.704 55.300 0.030 0.000 1.060 229 M CB 0.003 32.613 32.600 0.016 0.000 1.535 229 M HN 0.206 nan 8.290 nan 0.000 0.507 230 V N -2.177 117.734 119.914 -0.006 0.000 3.263 230 V HA 0.092 4.212 4.120 -0.000 0.000 0.248 230 V C 1.223 177.313 176.094 -0.007 0.000 1.145 230 V CA 0.387 62.676 62.300 -0.019 0.000 1.107 230 V CB 0.071 31.866 31.823 -0.046 0.000 0.797 230 V HN 0.229 nan 8.190 nan 0.000 0.467 231 S N 0.000 115.707 115.700 0.011 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.215 58.200 0.025 0.000 1.107 231 S CB 0.000 63.229 63.200 0.048 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517