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 2ev1_1_B DATA FIRST_RESID 13 DATA SEQUENCE IDDLLGDLGG TARAERAKLV EWLLEQGITP DEIRATNPPL LLATRHLVGD DATA SEQUENCE DGTYVSAREI SENYGVDLEL LQRVQRAVGL ARVDDPDAVV HMRADGEAAA DATA SEQUENCE RAQRFVELGL NPDQVVLVVR VLAEGLSHAA EAMRYTALEA IMRPGATELD DATA SEQUENCE IAKGSQALVS QIVPLLGPMI QDMLFMQLRH M 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.124 176.117 0.012 0.000 1.063 13 I CA 0.000 61.308 61.300 0.013 0.000 1.566 13 I CB 0.000 38.011 38.000 0.018 0.000 1.214 14 D N 2.258 122.664 120.400 0.010 0.000 2.149 14 D HA -0.207 4.431 4.640 -0.002 0.000 0.198 14 D C 1.664 177.969 176.300 0.008 0.000 0.990 14 D CA 1.959 55.964 54.000 0.009 0.000 0.839 14 D CB -0.002 40.802 40.800 0.007 0.000 0.948 14 D HN 0.522 nan 8.370 nan 0.000 0.460 15 D N -0.041 120.363 120.400 0.007 0.000 2.149 15 D HA -0.118 4.521 4.640 -0.002 0.000 0.198 15 D C 2.004 178.309 176.300 0.009 0.000 0.990 15 D CA 0.559 54.563 54.000 0.007 0.000 0.839 15 D CB 0.049 40.852 40.800 0.005 0.000 0.948 15 D HN 0.247 nan 8.370 nan 0.000 0.460 16 L N 0.050 121.280 121.223 0.011 0.000 2.418 16 L HA 0.015 4.354 4.340 -0.002 0.000 0.218 16 L C 2.240 179.120 176.870 0.016 0.000 1.125 16 L CA 0.089 54.938 54.840 0.015 0.000 0.835 16 L CB 0.028 42.098 42.059 0.018 0.000 0.953 16 L HN 0.012 nan 8.230 nan 0.000 0.454 17 L N -0.918 120.314 121.223 0.014 0.000 2.529 17 L HA 0.214 4.553 4.340 -0.002 0.000 0.223 17 L C 1.799 178.676 176.870 0.011 0.000 1.113 17 L CA 0.275 55.124 54.840 0.014 0.000 0.861 17 L CB -0.710 41.357 42.059 0.013 0.000 1.012 17 L HN 0.365 nan 8.230 nan 0.000 0.461 18 G N 1.273 110.078 108.800 0.009 0.000 2.684 18 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.332 18 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.332 18 G C 0.488 175.391 174.900 0.006 0.000 1.306 18 G CA 0.744 45.848 45.100 0.007 0.000 1.002 18 G HN 0.331 nan 8.290 nan 0.000 0.545 19 D N 0.961 121.364 120.400 0.005 0.000 2.349 19 D HA 0.121 4.760 4.640 -0.002 0.000 0.224 19 D C 1.417 177.720 176.300 0.005 0.000 1.029 19 D CA 0.160 54.163 54.000 0.005 0.000 0.879 19 D CB -0.097 40.705 40.800 0.004 0.000 0.906 19 D HN 0.356 nan 8.370 nan 0.000 0.528 20 L N 0.688 121.915 121.223 0.006 0.000 2.490 20 L HA 0.224 4.563 4.340 -0.002 0.000 0.274 20 L C 1.270 178.143 176.870 0.005 0.000 1.201 20 L CA 0.086 54.929 54.840 0.006 0.000 0.869 20 L CB 0.646 42.710 42.059 0.007 0.000 1.123 20 L HN -0.084 nan 8.230 nan 0.000 0.484 21 G N 0.718 109.520 108.800 0.004 0.000 2.685 21 G HA2 0.637 4.596 3.960 -0.002 0.000 0.298 21 G HA3 0.637 4.596 3.960 -0.002 0.000 0.298 21 G C -0.009 174.893 174.900 0.003 0.000 1.277 21 G CA -0.107 44.995 45.100 0.003 0.000 0.986 21 G HN 0.968 nan 8.290 nan 0.000 0.487 22 G N -0.495 108.307 108.800 0.002 0.000 2.566 22 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.280 22 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.280 22 G C 1.592 176.493 174.900 0.001 0.000 1.225 22 G CA 1.579 46.679 45.100 0.001 0.000 0.966 22 G HN 1.988 nan 8.290 nan 0.000 0.560 23 T N -1.345 113.209 114.554 -0.001 0.000 2.821 23 T HA 0.234 4.583 4.350 -0.002 0.000 0.267 23 T C 2.664 177.363 174.700 -0.002 0.000 1.046 23 T CA 2.911 65.010 62.100 -0.002 0.000 1.139 23 T CB -0.600 68.265 68.868 -0.004 0.000 0.871 23 T HN 1.971 nan 8.240 nan 0.000 0.454 24 A N 1.920 124.740 122.820 -0.001 0.000 1.902 24 A HA -0.045 4.273 4.320 -0.002 0.000 0.217 24 A C 2.538 180.124 177.584 0.004 0.000 1.181 24 A CA 1.703 53.740 52.037 0.001 0.000 0.623 24 A CB -0.812 18.189 19.000 0.001 0.000 0.818 24 A HN 0.543 nan 8.150 nan 0.000 0.443 25 R N -0.539 119.964 120.500 0.005 0.000 2.075 25 R HA -0.074 4.264 4.340 -0.002 0.000 0.232 25 R C 2.343 178.648 176.300 0.008 0.000 1.126 25 R CA 1.338 57.442 56.100 0.007 0.000 0.963 25 R CB -0.381 29.923 30.300 0.007 0.000 0.858 25 R HN 0.451 nan 8.270 nan 0.000 0.435 26 A N 1.122 123.946 122.820 0.005 0.000 1.877 26 A HA -0.182 4.136 4.320 -0.002 0.000 0.216 26 A C 1.905 179.492 177.584 0.005 0.000 1.186 26 A CA 1.580 53.620 52.037 0.005 0.000 0.620 26 A CB -0.444 18.557 19.000 0.002 0.000 0.822 26 A HN 0.471 nan 8.150 nan 0.000 0.443 27 E N -1.022 119.179 120.200 0.001 0.000 2.077 27 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 27 E C 2.303 178.906 176.600 0.006 0.000 0.989 27 E CA 1.290 57.688 56.400 -0.003 0.000 0.800 27 E CB -0.140 29.554 29.700 -0.010 0.000 0.746 27 E HN 0.453 nan 8.360 nan 0.000 0.452 28 R N 1.233 121.740 120.500 0.012 0.000 2.092 28 R HA -0.054 4.285 4.340 -0.002 0.000 0.231 28 R C 2.005 178.325 176.300 0.033 0.000 1.119 28 R CA 1.509 57.623 56.100 0.023 0.000 0.970 28 R CB -0.655 29.658 30.300 0.021 0.000 0.864 28 R HN 0.132 nan 8.270 nan 0.000 0.440 29 A N 1.023 123.859 122.820 0.027 0.000 1.908 29 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 29 A C 1.952 179.564 177.584 0.047 0.000 1.181 29 A CA 1.800 53.857 52.037 0.033 0.000 0.627 29 A CB -0.449 18.566 19.000 0.025 0.000 0.818 29 A HN 0.370 nan 8.150 nan 0.000 0.445 30 K N -0.968 119.456 120.400 0.039 0.000 2.097 30 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 30 K C 1.958 178.611 176.600 0.089 0.000 1.049 30 K CA 1.344 57.661 56.287 0.050 0.000 0.933 30 K CB -0.413 32.097 32.500 0.017 0.000 0.717 30 K HN 0.431 nan 8.250 nan 0.000 0.442 31 L N 1.186 122.455 121.223 0.076 0.000 2.005 31 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 31 L C 2.099 179.087 176.870 0.197 0.000 1.072 31 L CA 1.455 56.371 54.840 0.127 0.000 0.744 31 L CB -0.450 41.656 42.059 0.078 0.000 0.895 31 L HN -0.144 nan 8.230 nan 0.000 0.433 32 V N 0.192 120.180 119.914 0.124 0.000 2.332 32 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 32 V C 2.634 178.792 176.094 0.106 0.000 1.055 32 V CA 2.092 64.453 62.300 0.103 0.000 1.038 32 V CB -0.794 31.067 31.823 0.063 0.000 0.651 32 V HN 0.665 nan 8.190 nan 0.000 0.450 33 E N -1.053 119.214 120.200 0.112 0.000 2.085 33 E HA -0.317 4.032 4.350 -0.002 0.000 0.194 33 E C 2.055 178.740 176.600 0.142 0.000 0.994 33 E CA 2.064 58.525 56.400 0.103 0.000 0.801 33 E CB -0.280 29.478 29.700 0.097 0.000 0.743 33 E HN 0.714 nan 8.360 nan 0.000 0.453 34 W N 1.097 122.399 121.300 0.005 0.000 2.381 34 W HA -0.102 4.557 4.660 -0.002 0.000 0.301 34 W C 1.845 178.368 176.519 0.007 0.000 1.205 34 W CA 1.311 58.660 57.345 0.006 0.000 1.285 34 W CB -0.272 29.193 29.460 0.007 0.000 1.133 34 W HN 0.055 nan 8.180 nan 0.000 0.521 35 L N 0.167 121.451 121.223 0.102 0.000 2.017 35 L HA -0.272 4.067 4.340 -0.002 0.000 0.208 35 L C 2.534 179.311 176.870 -0.154 0.000 1.073 35 L CA 1.417 56.202 54.840 -0.092 0.000 0.745 35 L CB -1.133 40.970 42.059 0.074 0.000 0.894 35 L HN 0.044 nan 8.230 nan 0.000 0.432 36 L N -0.018 121.164 121.223 -0.068 0.000 2.079 36 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 36 L C 2.558 179.360 176.870 -0.112 0.000 1.081 36 L CA 1.658 56.456 54.840 -0.069 0.000 0.752 36 L CB -0.555 41.489 42.059 -0.026 0.000 0.896 36 L HN 0.451 nan 8.230 nan 0.000 0.433 37 E N -1.010 119.102 120.200 -0.146 0.000 2.481 37 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 37 E C 1.604 178.047 176.600 -0.262 0.000 1.047 37 E CA 0.176 56.477 56.400 -0.166 0.000 0.867 37 E CB 0.007 29.637 29.700 -0.116 0.000 0.858 37 E HN 0.459 nan 8.360 nan 0.000 0.513 38 Q N 0.340 119.905 119.800 -0.392 0.000 2.403 38 Q HA 0.093 4.432 4.340 -0.002 0.000 0.203 38 Q C 1.032 176.873 176.000 -0.265 0.000 0.932 38 Q CA 0.886 56.438 55.803 -0.417 0.000 0.945 38 Q CB 1.165 29.501 28.738 -0.671 0.000 1.045 38 Q HN 0.573 nan 8.270 nan 0.000 0.511 39 G N 0.849 109.531 108.800 -0.197 0.000 2.144 39 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 39 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 39 G C 0.137 174.969 174.900 -0.113 0.000 0.988 39 G CA -0.381 44.636 45.100 -0.139 0.000 0.659 39 G HN 0.212 nan 8.290 nan 0.000 0.522 40 I N 2.446 122.948 120.570 -0.114 0.000 2.575 40 I HA 0.310 4.479 4.170 -0.002 0.000 0.285 40 I C 1.434 177.525 176.117 -0.043 0.000 1.085 40 I CA 0.396 61.655 61.300 -0.068 0.000 1.403 40 I CB 0.599 38.567 38.000 -0.054 0.000 1.409 40 I HN 0.345 nan 8.210 nan 0.000 0.557 41 T N 3.382 117.921 114.554 -0.024 0.000 2.913 41 T HA 0.310 4.658 4.350 -0.002 0.000 0.287 41 T C -1.835 172.863 174.700 -0.005 0.000 1.008 41 T CA -1.687 60.404 62.100 -0.015 0.000 1.067 41 T CB 1.439 70.302 68.868 -0.009 0.000 0.996 41 T HN 0.312 nan 8.240 nan 0.000 0.513 42 P HA -0.114 nan 4.420 nan 0.000 0.216 42 P C 0.820 178.124 177.300 0.006 0.000 1.153 42 P CA 1.188 64.290 63.100 0.003 0.000 0.858 42 P CB -0.060 31.640 31.700 0.001 0.000 0.789 43 D N -0.340 120.063 120.400 0.004 0.000 2.116 43 D HA -0.188 4.451 4.640 -0.002 0.000 0.193 43 D C 2.263 178.569 176.300 0.010 0.000 0.998 43 D CA 2.079 56.082 54.000 0.005 0.000 0.836 43 D CB -1.190 39.613 40.800 0.004 0.000 0.951 43 D HN 0.277 nan 8.370 nan 0.000 0.449 44 E N 0.717 120.925 120.200 0.013 0.000 2.072 44 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 44 E C 2.154 178.769 176.600 0.025 0.000 0.985 44 E CA 1.017 57.430 56.400 0.023 0.000 0.801 44 E CB -0.957 28.758 29.700 0.025 0.000 0.750 44 E HN 0.383 nan 8.360 nan 0.000 0.452 45 I N -0.267 120.317 120.570 0.023 0.000 2.179 45 I HA -0.209 3.960 4.170 -0.002 0.000 0.242 45 I C 2.932 179.063 176.117 0.024 0.000 1.088 45 I CA 1.646 62.963 61.300 0.029 0.000 1.357 45 I CB -0.207 37.810 38.000 0.028 0.000 1.051 45 I HN 0.227 nan 8.210 nan 0.000 0.409 46 R N 1.182 121.692 120.500 0.017 0.000 2.105 46 R HA -0.186 4.152 4.340 -0.002 0.000 0.239 46 R C 2.090 178.396 176.300 0.010 0.000 1.135 46 R CA 1.690 57.797 56.100 0.012 0.000 0.967 46 R CB -0.188 30.117 30.300 0.007 0.000 0.861 46 R HN 0.390 nan 8.270 nan 0.000 0.442 47 A N -0.567 122.260 122.820 0.011 0.000 2.208 47 A HA 0.091 4.410 4.320 -0.002 0.000 0.209 47 A C 0.077 177.669 177.584 0.013 0.000 1.161 47 A CA 0.597 52.638 52.037 0.006 0.000 0.782 47 A CB 0.359 19.361 19.000 0.003 0.000 0.816 47 A HN 0.236 nan 8.150 nan 0.000 0.477 48 T N 1.234 115.801 114.554 0.022 0.000 2.847 48 T HA 0.410 4.759 4.350 -0.002 0.000 0.291 48 T C -0.951 173.765 174.700 0.028 0.000 0.998 48 T CA -0.604 61.513 62.100 0.029 0.000 0.967 48 T CB 0.779 69.671 68.868 0.041 0.000 0.954 48 T HN 0.193 nan 8.240 nan 0.000 0.441 49 N N 4.340 123.054 118.700 0.023 0.000 2.540 49 N HA 0.394 5.132 4.740 -0.002 0.000 0.275 49 N C -2.389 173.133 175.510 0.020 0.000 1.053 49 N CA -0.888 52.175 53.050 0.021 0.000 0.876 49 N CB 2.218 40.714 38.487 0.015 0.000 1.284 49 N HN 0.482 nan 8.380 nan 0.000 0.518 50 P HA 0.443 nan 4.420 nan 0.000 0.281 50 P C -2.351 174.971 177.300 0.037 0.000 1.249 50 P CA -1.060 62.056 63.100 0.026 0.000 0.810 50 P CB 1.209 32.922 31.700 0.022 0.000 1.008 51 P HA 0.013 nan 4.420 nan 0.000 0.255 51 P C 1.221 178.570 177.300 0.082 0.000 1.301 51 P CA -0.151 62.986 63.100 0.061 0.000 0.817 51 P CB 0.205 31.943 31.700 0.062 0.000 1.259 52 L N 0.074 121.337 121.223 0.068 0.000 2.081 52 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 52 L C 1.915 178.843 176.870 0.098 0.000 1.080 52 L CA 1.911 56.794 54.840 0.071 0.000 0.754 52 L CB -1.076 41.004 42.059 0.035 0.000 0.893 52 L HN -0.015 nan 8.230 nan 0.000 0.433 53 L N -1.659 119.615 121.223 0.085 0.000 2.741 53 L HA 0.077 4.416 4.340 -0.002 0.000 0.237 53 L C 1.779 178.713 176.870 0.107 0.000 1.178 53 L CA -0.297 54.597 54.840 0.091 0.000 0.973 53 L CB -0.077 42.017 42.059 0.059 0.000 1.255 53 L HN 0.205 nan 8.230 nan 0.000 0.498 54 L N 0.475 121.770 121.223 0.119 0.000 2.131 54 L HA -0.126 4.212 4.340 -0.002 0.000 0.210 54 L C 2.450 179.398 176.870 0.130 0.000 1.092 54 L CA 1.265 56.170 54.840 0.108 0.000 0.759 54 L CB -0.225 41.887 42.059 0.088 0.000 0.903 54 L HN 0.382 nan 8.230 nan 0.000 0.435 55 A N -1.864 121.061 122.820 0.174 0.000 2.307 55 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 55 A C 1.859 179.589 177.584 0.243 0.000 1.228 55 A CA 0.688 52.836 52.037 0.186 0.000 0.857 55 A CB -0.294 18.771 19.000 0.108 0.000 0.897 55 A HN 0.292 nan 8.150 nan 0.000 0.495 56 T N -0.543 114.112 114.554 0.169 0.000 2.990 56 T HA 0.013 4.362 4.350 -0.002 0.000 0.249 56 T C 1.979 176.686 174.700 0.011 0.000 1.039 56 T CA 0.582 62.725 62.100 0.072 0.000 1.036 56 T CB -0.019 68.888 68.868 0.066 0.000 0.994 56 T HN 0.774 nan 8.240 nan 0.000 0.489 57 R N 1.887 122.427 120.500 0.066 0.000 2.120 57 R HA -0.120 4.218 4.340 -0.002 0.000 0.234 57 R C 2.327 178.647 176.300 0.034 0.000 1.123 57 R CA 1.668 57.795 56.100 0.045 0.000 0.975 57 R CB -0.991 29.350 30.300 0.068 0.000 0.866 57 R HN 0.560 nan 8.270 nan 0.000 0.446 58 H N 1.425 120.505 119.070 0.016 0.000 2.457 58 H HA -0.016 4.539 4.556 -0.002 0.000 0.294 58 H C 1.795 177.128 175.328 0.008 0.000 1.064 58 H CA 1.193 57.244 56.048 0.006 0.000 1.330 58 H CB -0.256 29.506 29.762 -0.000 0.000 1.395 58 H HN 0.292 nan 8.280 nan 0.000 0.541 59 L N 1.593 122.443 121.223 -0.621 0.000 2.275 59 L HA -0.095 4.243 4.340 -0.002 0.000 0.215 59 L C 2.276 179.041 176.870 -0.175 0.000 1.119 59 L CA 1.032 55.595 54.840 -0.460 0.000 0.790 59 L CB -0.039 41.798 42.059 -0.370 0.000 0.919 59 L HN 0.282 nan 8.230 nan 0.000 0.443 60 V N -4.199 115.650 119.914 -0.107 0.000 3.376 60 V HA 0.553 4.672 4.120 -0.002 0.000 0.313 60 V C 1.131 177.209 176.094 -0.028 0.000 1.393 60 V CA 0.272 62.542 62.300 -0.050 0.000 1.125 60 V CB -0.079 31.725 31.823 -0.032 0.000 1.037 60 V HN 0.408 nan 8.190 nan 0.000 0.440 61 G N 0.622 109.410 108.800 -0.020 0.000 2.159 61 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.227 61 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.227 61 G C -0.160 174.737 174.900 -0.005 0.000 0.986 61 G CA 0.145 45.243 45.100 -0.003 0.000 0.651 61 G HN 0.698 nan 8.290 nan 0.000 0.523 62 D N 1.405 121.808 120.400 0.005 0.000 2.456 62 D HA 0.448 5.087 4.640 -0.002 0.000 0.219 62 D C 1.038 177.357 176.300 0.032 0.000 1.126 62 D CA -0.185 53.811 54.000 -0.007 0.000 0.890 62 D CB 0.577 41.380 40.800 0.004 0.000 1.025 62 D HN 0.239 nan 8.370 nan 0.000 0.511 63 D N 2.354 122.760 120.400 0.010 0.000 2.340 63 D HA 0.144 4.783 4.640 -0.002 0.000 0.217 63 D C 1.440 177.756 176.300 0.026 0.000 1.081 63 D CA 0.216 54.234 54.000 0.031 0.000 0.842 63 D CB -0.089 40.724 40.800 0.021 0.000 0.934 63 D HN 0.538 nan 8.370 nan 0.000 0.511 64 G N 0.560 109.372 108.800 0.021 0.000 2.159 64 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.256 64 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.256 64 G C 0.405 175.383 174.900 0.129 0.000 0.977 64 G CA 0.503 45.667 45.100 0.105 0.000 0.652 64 G HN 0.755 nan 8.290 nan 0.000 0.531 65 T N -1.367 113.172 114.554 -0.026 0.000 2.845 65 T HA 0.691 5.040 4.350 -0.002 0.000 0.288 65 T C -0.456 174.122 174.700 -0.204 0.000 0.980 65 T CA -0.588 61.513 62.100 0.001 0.000 1.071 65 T CB 2.027 70.895 68.868 -0.000 0.000 0.941 65 T HN 0.314 nan 8.240 nan 0.000 0.487 66 Y N 0.977 121.301 120.300 0.040 0.000 2.499 66 Y HA 0.633 5.182 4.550 -0.003 0.000 0.347 66 Y C 0.126 176.063 175.900 0.062 0.000 0.987 66 Y CA -0.984 57.145 58.100 0.048 0.000 1.044 66 Y CB 2.387 40.861 38.460 0.023 0.000 1.245 66 Y HN 0.835 nan 8.280 nan 0.000 0.461 67 V N -1.128 118.919 119.914 0.221 0.000 3.130 67 V HA 0.864 4.983 4.120 -0.002 0.000 0.310 67 V C -0.462 175.780 176.094 0.247 0.000 1.158 67 V CA -1.069 61.341 62.300 0.184 0.000 1.029 67 V CB 1.507 33.414 31.823 0.140 0.000 1.057 67 V HN 0.777 nan 8.190 nan 0.000 0.436 68 S N 1.317 117.136 115.700 0.198 0.000 2.687 68 S HA 0.777 5.246 4.470 -0.002 0.000 0.283 68 S C 1.184 175.893 174.600 0.181 0.000 1.170 68 S CA -0.054 58.284 58.200 0.230 0.000 1.008 68 S CB 1.537 64.819 63.200 0.137 0.000 1.026 68 S HN 1.987 nan 8.310 nan 0.000 0.541 69 A N 1.269 124.179 122.820 0.150 0.000 1.933 69 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 69 A C 2.258 179.863 177.584 0.035 0.000 1.175 69 A CA 1.427 53.466 52.037 0.003 0.000 0.628 69 A CB -0.819 18.166 19.000 -0.025 0.000 0.814 69 A HN 0.931 nan 8.150 nan 0.000 0.444 70 R N -0.133 120.402 120.500 0.058 0.000 2.081 70 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 70 R C 2.033 178.364 176.300 0.051 0.000 1.131 70 R CA 1.846 57.974 56.100 0.048 0.000 0.960 70 R CB -0.256 30.071 30.300 0.045 0.000 0.856 70 R HN 0.702 nan 8.270 nan 0.000 0.436 71 E N 0.136 120.374 120.200 0.063 0.000 2.051 71 E HA -0.210 4.138 4.350 -0.002 0.000 0.192 71 E C 2.035 178.686 176.600 0.085 0.000 0.991 71 E CA 1.651 58.089 56.400 0.063 0.000 0.799 71 E CB -0.160 29.584 29.700 0.073 0.000 0.748 71 E HN 0.372 nan 8.360 nan 0.000 0.449 72 I N 1.226 121.862 120.570 0.110 0.000 2.163 72 I HA -0.327 3.841 4.170 -0.002 0.000 0.243 72 I C 2.745 178.976 176.117 0.191 0.000 1.085 72 I CA 1.461 62.874 61.300 0.188 0.000 1.347 72 I CB -0.446 37.608 38.000 0.088 0.000 1.044 72 I HN 0.137 nan 8.210 nan 0.000 0.408 73 S N 0.585 116.344 115.700 0.097 0.000 2.368 73 S HA -0.236 4.233 4.470 -0.002 0.000 0.225 73 S C 1.843 176.483 174.600 0.067 0.000 1.030 73 S CA 1.568 59.814 58.200 0.078 0.000 0.999 73 S CB -0.496 62.730 63.200 0.043 0.000 0.844 73 S HN 0.524 nan 8.310 nan 0.000 0.459 74 E N 1.314 121.541 120.200 0.044 0.000 2.047 74 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 74 E C 2.011 178.595 176.600 -0.026 0.000 0.987 74 E CA 1.176 57.583 56.400 0.011 0.000 0.799 74 E CB -0.223 29.481 29.700 0.006 0.000 0.752 74 E HN 0.523 nan 8.360 nan 0.000 0.449 75 N N -0.118 118.552 118.700 -0.050 0.000 2.270 75 N HA -0.094 4.644 4.740 -0.002 0.000 0.181 75 N C 1.052 176.305 175.510 -0.427 0.000 1.016 75 N CA 1.045 53.955 53.050 -0.233 0.000 0.870 75 N CB 0.019 38.334 38.487 -0.287 0.000 0.979 75 N HN 0.267 nan 8.380 nan 0.000 0.431 76 Y N -0.616 119.683 120.300 -0.001 0.000 2.444 76 Y HA 0.315 4.864 4.550 -0.002 0.000 0.249 76 Y C 1.400 177.298 175.900 -0.003 0.000 1.134 76 Y CA -0.001 58.097 58.100 -0.003 0.000 1.261 76 Y CB 0.337 38.795 38.460 -0.003 0.000 1.143 76 Y HN 0.004 nan 8.280 nan 0.000 0.523 77 G N 1.548 110.397 108.800 0.081 0.000 2.272 77 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.280 77 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.280 77 G C -0.141 174.797 174.900 0.063 0.000 1.067 77 G CA 0.317 45.447 45.100 0.051 0.000 0.902 77 G HN 0.422 nan 8.290 nan 0.000 0.500 78 V N -2.876 117.085 119.914 0.079 0.000 2.881 78 V HA 0.813 4.931 4.120 -0.002 0.000 0.316 78 V C 0.369 176.487 176.094 0.041 0.000 1.070 78 V CA -1.083 61.252 62.300 0.058 0.000 0.976 78 V CB 2.037 33.897 31.823 0.061 0.000 1.038 78 V HN 0.296 nan 8.190 nan 0.000 0.446 79 D N 1.592 122.009 120.400 0.030 0.000 2.450 79 D HA 0.068 4.706 4.640 -0.002 0.000 0.247 79 D C 0.723 177.034 176.300 0.018 0.000 1.162 79 D CA -0.003 54.010 54.000 0.022 0.000 0.879 79 D CB 1.293 42.105 40.800 0.019 0.000 1.163 79 D HN 0.691 nan 8.370 nan 0.000 0.472 80 L N 4.131 125.365 121.223 0.017 0.000 2.046 80 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 80 L C 1.734 178.609 176.870 0.008 0.000 1.077 80 L CA 1.747 56.595 54.840 0.013 0.000 0.747 80 L CB -0.467 41.602 42.059 0.017 0.000 0.896 80 L HN 0.594 nan 8.230 nan 0.000 0.432 81 E N -0.721 119.485 120.200 0.010 0.000 2.051 81 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 81 E C 2.131 178.734 176.600 0.005 0.000 0.991 81 E CA 1.409 57.815 56.400 0.009 0.000 0.799 81 E CB -0.378 29.329 29.700 0.010 0.000 0.748 81 E HN 0.413 nan 8.360 nan 0.000 0.449 82 L N 1.243 122.471 121.223 0.007 0.000 2.046 82 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 82 L C 2.249 179.117 176.870 -0.004 0.000 1.077 82 L CA 1.279 56.122 54.840 0.005 0.000 0.747 82 L CB -0.509 41.558 42.059 0.013 0.000 0.896 82 L HN 0.122 nan 8.230 nan 0.000 0.432 83 L N -0.443 120.774 121.223 -0.009 0.000 2.042 83 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 83 L C 2.488 179.332 176.870 -0.044 0.000 1.076 83 L CA 1.910 56.733 54.840 -0.030 0.000 0.749 83 L CB -0.697 41.342 42.059 -0.034 0.000 0.893 83 L HN 0.453 nan 8.230 nan 0.000 0.432 84 Q N -0.977 118.806 119.800 -0.029 0.000 2.167 84 Q HA -0.181 4.157 4.340 -0.002 0.000 0.202 84 Q C 2.292 178.287 176.000 -0.008 0.000 0.970 84 Q CA 1.365 57.156 55.803 -0.020 0.000 0.855 84 Q CB -0.119 28.621 28.738 0.003 0.000 0.911 84 Q HN 0.558 nan 8.270 nan 0.000 0.438 85 R N -0.092 120.404 120.500 -0.006 0.000 2.073 85 R HA -0.113 4.226 4.340 -0.002 0.000 0.234 85 R C 2.325 178.619 176.300 -0.010 0.000 1.134 85 R CA 1.374 57.472 56.100 -0.004 0.000 0.952 85 R CB -0.411 29.887 30.300 -0.003 0.000 0.850 85 R HN 0.097 nan 8.270 nan 0.000 0.433 86 V N 1.454 121.357 119.914 -0.019 0.000 2.343 86 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 86 V C 2.276 178.355 176.094 -0.026 0.000 1.051 86 V CA 1.749 64.033 62.300 -0.026 0.000 1.036 86 V CB -0.503 31.301 31.823 -0.031 0.000 0.654 86 V HN 0.377 nan 8.190 nan 0.000 0.451 87 Q N -0.435 119.346 119.800 -0.032 0.000 2.124 87 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 87 Q C 2.485 178.498 176.000 0.022 0.000 0.977 87 Q CA 1.424 57.217 55.803 -0.017 0.000 0.850 87 Q CB -0.217 28.485 28.738 -0.059 0.000 0.901 87 Q HN 0.590 nan 8.270 nan 0.000 0.429 88 R N 0.273 120.784 120.500 0.019 0.000 2.081 88 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 88 R C 2.272 178.579 176.300 0.012 0.000 1.131 88 R CA 1.199 57.312 56.100 0.023 0.000 0.960 88 R CB -0.348 29.962 30.300 0.018 0.000 0.856 88 R HN 0.197 nan 8.270 nan 0.000 0.436 89 A N 0.560 123.380 122.820 0.000 0.000 1.969 89 A HA -0.084 4.234 4.320 -0.002 0.000 0.218 89 A C 2.280 179.860 177.584 -0.007 0.000 1.169 89 A CA 1.195 53.228 52.037 -0.007 0.000 0.635 89 A CB -0.265 18.724 19.000 -0.018 0.000 0.810 89 A HN 0.117 nan 8.150 nan 0.000 0.445 90 V N -0.697 119.215 119.914 -0.004 0.000 2.453 90 V HA 0.122 4.240 4.120 -0.002 0.000 0.247 90 V C 1.919 178.018 176.094 0.009 0.000 1.048 90 V CA 1.178 63.477 62.300 -0.001 0.000 1.049 90 V CB -1.470 30.353 31.823 0.000 0.000 0.672 90 V HN 1.119 nan 8.190 nan 0.000 0.457 91 G N 0.120 108.933 108.800 0.021 0.000 2.246 91 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.273 91 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.273 91 G C 0.483 175.399 174.900 0.026 0.000 1.055 91 G CA 0.732 45.846 45.100 0.023 0.000 0.851 91 G HN 0.466 nan 8.290 nan 0.000 0.500 92 L N -0.994 120.254 121.223 0.043 0.000 2.470 92 L HA 0.468 4.807 4.340 -0.002 0.000 0.219 92 L C 1.776 178.677 176.870 0.052 0.000 1.071 92 L CA 0.825 55.692 54.840 0.044 0.000 0.850 92 L CB 0.136 42.223 42.059 0.047 0.000 1.040 92 L HN 0.484 nan 8.230 nan 0.000 0.475 93 A N 0.689 123.552 122.820 0.071 0.000 2.292 93 A HA 0.368 4.687 4.320 -0.002 0.000 0.319 93 A C 0.220 177.810 177.584 0.009 0.000 1.206 93 A CA -0.412 51.640 52.037 0.026 0.000 0.835 93 A CB 0.363 19.343 19.000 -0.033 0.000 1.164 93 A HN 0.253 nan 8.150 nan 0.000 0.505 94 R N 2.294 122.786 120.500 -0.014 0.000 2.606 94 R HA 0.331 4.670 4.340 -0.002 0.000 0.276 94 R C -0.981 175.303 176.300 -0.027 0.000 1.416 94 R CA 0.369 56.461 56.100 -0.014 0.000 1.064 94 R CB -0.385 29.904 30.300 -0.019 0.000 1.117 94 R HN 0.654 nan 8.270 nan 0.000 0.543 95 V N 3.311 123.223 119.914 -0.003 0.000 2.903 95 V HA 0.258 4.377 4.120 -0.002 0.000 0.289 95 V C -2.016 174.106 176.094 0.048 0.000 1.355 95 V CA -0.802 61.498 62.300 -0.000 0.000 0.953 95 V CB 2.325 34.115 31.823 -0.056 0.000 1.102 95 V HN 0.660 nan 8.190 nan 0.000 0.435 96 D N 4.413 124.837 120.400 0.040 0.000 2.586 96 D HA 0.419 5.058 4.640 -0.002 0.000 0.254 96 D C -1.656 174.672 176.300 0.047 0.000 1.248 96 D CA 0.098 54.131 54.000 0.055 0.000 0.843 96 D CB 1.000 41.824 40.800 0.040 0.000 1.332 96 D HN 0.694 nan 8.370 nan 0.000 0.523 97 D N 1.792 122.229 120.400 0.062 0.000 2.763 97 D HA 0.214 4.853 4.640 -0.002 0.000 0.235 97 D C -1.969 174.380 176.300 0.080 0.000 1.334 97 D CA -1.617 52.414 54.000 0.052 0.000 0.950 97 D CB 2.701 43.521 40.800 0.033 0.000 1.433 97 D HN -0.024 nan 8.370 nan 0.000 0.580 98 P HA 0.009 nan 4.420 nan 0.000 0.225 98 P C 0.292 177.641 177.300 0.082 0.000 1.148 98 P CA 0.726 63.872 63.100 0.077 0.000 0.779 98 P CB 0.593 32.323 31.700 0.049 0.000 0.780 99 D N -0.703 119.736 120.400 0.066 0.000 2.369 99 D HA 0.149 4.788 4.640 -0.002 0.000 0.211 99 D C 0.709 177.044 176.300 0.058 0.000 1.077 99 D CA 0.011 54.046 54.000 0.058 0.000 0.842 99 D CB 0.418 41.242 40.800 0.039 0.000 0.947 99 D HN 0.086 nan 8.370 nan 0.000 0.509 100 A N 1.050 123.905 122.820 0.059 0.000 2.454 100 A HA 0.266 4.585 4.320 -0.002 0.000 0.260 100 A C 0.541 178.149 177.584 0.040 0.000 1.106 100 A CA -0.218 51.835 52.037 0.027 0.000 0.780 100 A CB 0.601 19.598 19.000 -0.004 0.000 1.044 100 A HN -0.028 nan 8.150 nan 0.000 0.498 101 V N 4.725 124.655 119.914 0.027 0.000 2.153 101 V HA 0.159 4.278 4.120 -0.002 0.000 0.250 101 V C 0.936 177.044 176.094 0.023 0.000 1.334 101 V CA 0.744 63.083 62.300 0.065 0.000 1.249 101 V CB -0.226 31.636 31.823 0.066 0.000 1.371 101 V HN 1.002 nan 8.190 nan 0.000 0.498 102 V N -0.912 118.981 119.914 -0.035 0.000 3.382 102 V HA 0.397 4.516 4.120 -0.002 0.000 0.296 102 V C 0.495 176.557 176.094 -0.054 0.000 1.529 102 V CA -0.081 62.143 62.300 -0.127 0.000 1.048 102 V CB -0.206 31.457 31.823 -0.266 0.000 0.878 102 V HN 0.644 nan 8.190 nan 0.000 0.442 103 H N 1.598 120.828 119.070 0.267 0.000 2.488 103 H HA 0.567 5.122 4.556 -0.003 0.000 0.322 103 H C 0.025 175.385 175.328 0.053 0.000 1.078 103 H CA -0.568 55.578 56.048 0.163 0.000 1.260 103 H CB 1.549 31.357 29.762 0.075 0.000 1.425 103 H HN 0.271 nan 8.280 nan 0.000 0.471 104 M N 2.273 121.844 119.600 -0.047 0.000 2.248 104 M HA -0.083 4.396 4.480 -0.002 0.000 0.343 104 M C 2.021 178.215 176.300 -0.177 0.000 1.243 104 M CA 0.546 55.589 55.300 -0.428 0.000 1.025 104 M CB 0.968 33.395 32.600 -0.288 0.000 1.759 104 M HN 0.607 nan 8.290 nan 0.000 0.452 105 R N 2.560 122.938 120.500 -0.204 0.000 2.096 105 R HA -0.193 4.146 4.340 -0.002 0.000 0.240 105 R C 1.892 178.167 176.300 -0.042 0.000 1.139 105 R CA 2.230 58.293 56.100 -0.062 0.000 0.952 105 R CB -0.247 30.027 30.300 -0.043 0.000 0.854 105 R HN 0.897 nan 8.270 nan 0.000 0.436 106 A N 0.830 123.613 122.820 -0.062 0.000 1.969 106 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 106 A C 1.543 179.094 177.584 -0.055 0.000 1.169 106 A CA 1.757 53.766 52.037 -0.048 0.000 0.635 106 A CB -0.343 18.632 19.000 -0.041 0.000 0.810 106 A HN 0.382 nan 8.150 nan 0.000 0.445 107 D N -0.179 120.193 120.400 -0.048 0.000 2.144 107 D HA -0.053 4.586 4.640 -0.002 0.000 0.200 107 D C 2.062 178.330 176.300 -0.052 0.000 0.978 107 D CA 1.388 55.369 54.000 -0.031 0.000 0.833 107 D CB -0.643 40.162 40.800 0.009 0.000 0.961 107 D HN 0.422 nan 8.370 nan 0.000 0.470 108 G N 0.736 109.506 108.800 -0.050 0.000 2.402 108 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.216 108 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.216 108 G C 1.490 176.291 174.900 -0.166 0.000 1.162 108 G CA 0.399 45.444 45.100 -0.092 0.000 0.777 108 G HN 0.273 nan 8.290 nan 0.000 0.539 109 E N 0.578 120.659 120.200 -0.197 0.000 2.077 109 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 109 E C 2.932 179.368 176.600 -0.273 0.000 0.989 109 E CA 0.742 56.909 56.400 -0.389 0.000 0.800 109 E CB -0.177 29.361 29.700 -0.270 0.000 0.746 109 E HN 0.412 nan 8.360 nan 0.000 0.452 110 A N 1.577 124.307 122.820 -0.149 0.000 1.902 110 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 110 A C 2.401 179.933 177.584 -0.088 0.000 1.181 110 A CA 1.738 53.719 52.037 -0.093 0.000 0.623 110 A CB -0.607 18.359 19.000 -0.057 0.000 0.818 110 A HN 0.294 nan 8.150 nan 0.000 0.443 111 A N -0.392 122.367 122.820 -0.101 0.000 2.015 111 A HA 0.252 4.571 4.320 -0.002 0.000 0.219 111 A C 2.324 179.859 177.584 -0.080 0.000 1.163 111 A CA 1.651 53.639 52.037 -0.083 0.000 0.646 111 A CB -0.765 18.175 19.000 -0.100 0.000 0.806 111 A HN 1.067 nan 8.150 nan 0.000 0.448 112 A N -0.216 122.522 122.820 -0.137 0.000 2.172 112 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 112 A C 2.058 179.602 177.584 -0.067 0.000 1.154 112 A CA 1.000 52.960 52.037 -0.129 0.000 0.701 112 A CB -0.412 18.414 19.000 -0.290 0.000 0.789 112 A HN 0.560 nan 8.150 nan 0.000 0.465 113 R N -0.527 119.948 120.500 -0.041 0.000 2.235 113 R HA 0.017 4.356 4.340 -0.002 0.000 0.213 113 R C 2.248 178.655 176.300 0.178 0.000 1.059 113 R CA 0.827 56.956 56.100 0.050 0.000 0.997 113 R CB -0.303 30.048 30.300 0.086 0.000 0.884 113 R HN 0.498 nan 8.270 nan 0.000 0.462 114 A N 1.055 123.962 122.820 0.146 0.000 1.969 114 A HA -0.240 4.078 4.320 -0.002 0.000 0.218 114 A C 2.099 179.811 177.584 0.213 0.000 1.169 114 A CA 1.269 53.435 52.037 0.214 0.000 0.635 114 A CB -0.328 18.713 19.000 0.068 0.000 0.810 114 A HN 0.249 nan 8.150 nan 0.000 0.445 115 Q N 0.023 119.886 119.800 0.105 0.000 2.096 115 Q HA -0.276 4.063 4.340 -0.002 0.000 0.208 115 Q C 2.153 178.185 176.000 0.053 0.000 0.993 115 Q CA 2.491 58.334 55.803 0.066 0.000 0.862 115 Q CB -0.253 28.508 28.738 0.038 0.000 0.915 115 Q HN 0.523 nan 8.270 nan 0.000 0.416 116 R N -0.625 119.877 120.500 0.003 0.000 2.096 116 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 116 R C 1.835 178.063 176.300 -0.121 0.000 1.127 116 R CA 1.658 57.698 56.100 -0.101 0.000 0.968 116 R CB -0.721 29.454 30.300 -0.208 0.000 0.861 116 R HN 0.412 nan 8.270 nan 0.000 0.440 117 F N -0.727 119.220 119.950 -0.004 0.000 2.171 117 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 117 F C 2.248 178.046 175.800 -0.004 0.000 1.090 117 F CA 1.236 59.233 58.000 -0.005 0.000 1.293 117 F CB -0.362 38.632 39.000 -0.011 0.000 1.013 117 F HN -0.147 nan 8.300 nan 0.000 0.486 118 V N -0.216 119.801 119.914 0.171 0.000 2.453 118 V HA -0.225 3.893 4.120 -0.002 0.000 0.247 118 V C 2.028 178.154 176.094 0.053 0.000 1.048 118 V CA 1.742 64.098 62.300 0.092 0.000 1.049 118 V CB -0.578 31.287 31.823 0.071 0.000 0.672 118 V HN 0.313 nan 8.190 nan 0.000 0.457 119 E N 0.144 120.365 120.200 0.034 0.000 2.160 119 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 119 E C 2.034 178.639 176.600 0.008 0.000 0.991 119 E CA 1.047 57.454 56.400 0.012 0.000 0.810 119 E CB -0.174 29.523 29.700 -0.005 0.000 0.742 119 E HN 0.505 nan 8.360 nan 0.000 0.466 120 L N -0.598 120.630 121.223 0.008 0.000 2.552 120 L HA 0.033 4.371 4.340 -0.002 0.000 0.227 120 L C 1.399 178.284 176.870 0.025 0.000 1.146 120 L CA 0.563 55.407 54.840 0.008 0.000 0.858 120 L CB 0.101 42.160 42.059 -0.000 0.000 0.969 120 L HN 0.344 nan 8.230 nan 0.000 0.451 121 G N -0.441 108.380 108.800 0.034 0.000 2.168 121 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.197 121 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.197 121 G C 0.161 175.084 174.900 0.039 0.000 0.997 121 G CA -0.566 44.553 45.100 0.031 0.000 0.658 121 G HN 0.133 nan 8.290 nan 0.000 0.513 122 L N 1.090 122.349 121.223 0.060 0.000 2.397 122 L HA 0.302 4.640 4.340 -0.002 0.000 0.271 122 L C 0.874 177.768 176.870 0.040 0.000 1.148 122 L CA -0.849 54.025 54.840 0.056 0.000 0.825 122 L CB 0.565 42.676 42.059 0.087 0.000 1.117 122 L HN 0.183 nan 8.230 nan 0.000 0.456 123 N N 4.876 123.589 118.700 0.023 0.000 2.447 123 N HA 0.030 4.768 4.740 -0.002 0.000 0.263 123 N C -1.582 173.935 175.510 0.012 0.000 1.226 123 N CA -1.400 51.658 53.050 0.014 0.000 0.906 123 N CB 1.265 39.756 38.487 0.006 0.000 1.060 123 N HN 0.334 nan 8.380 nan 0.000 0.468 124 P HA -0.105 nan 4.420 nan 0.000 0.218 124 P C 0.408 177.708 177.300 -0.001 0.000 1.149 124 P CA 1.030 64.136 63.100 0.011 0.000 0.817 124 P CB 0.445 32.153 31.700 0.014 0.000 0.785 125 D N -0.215 120.184 120.400 -0.002 0.000 2.123 125 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 125 D C 2.219 178.510 176.300 -0.015 0.000 0.992 125 D CA 1.127 55.122 54.000 -0.007 0.000 0.833 125 D CB -0.486 40.311 40.800 -0.005 0.000 0.954 125 D HN 0.177 nan 8.370 nan 0.000 0.455 126 Q N 0.267 120.058 119.800 -0.016 0.000 2.123 126 Q HA -0.038 4.300 4.340 -0.002 0.000 0.199 126 Q C 2.542 178.514 176.000 -0.046 0.000 0.966 126 Q CA 0.370 56.157 55.803 -0.027 0.000 0.845 126 Q CB -0.395 28.330 28.738 -0.021 0.000 0.907 126 Q HN 0.223 nan 8.270 nan 0.000 0.439 127 V N 0.536 120.423 119.914 -0.046 0.000 2.343 127 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 127 V C 2.479 178.524 176.094 -0.081 0.000 1.051 127 V CA 1.392 63.643 62.300 -0.081 0.000 1.036 127 V CB -0.599 31.195 31.823 -0.048 0.000 0.654 127 V HN 0.095 nan 8.190 nan 0.000 0.451 128 V N -0.330 119.555 119.914 -0.048 0.000 2.407 128 V HA -0.245 3.873 4.120 -0.002 0.000 0.248 128 V C 2.278 178.346 176.094 -0.043 0.000 1.055 128 V CA 1.845 64.120 62.300 -0.041 0.000 1.049 128 V CB -0.521 31.288 31.823 -0.023 0.000 0.662 128 V HN 0.441 nan 8.190 nan 0.000 0.455 129 L N -0.572 120.626 121.223 -0.041 0.000 2.046 129 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 129 L C 2.506 179.345 176.870 -0.051 0.000 1.077 129 L CA 1.096 55.913 54.840 -0.038 0.000 0.747 129 L CB -0.647 41.393 42.059 -0.031 0.000 0.896 129 L HN 0.193 nan 8.230 nan 0.000 0.432 130 V N -0.514 119.356 119.914 -0.072 0.000 2.282 130 V HA -0.294 3.824 4.120 -0.002 0.000 0.249 130 V C 2.467 178.504 176.094 -0.095 0.000 1.057 130 V CA 1.769 64.012 62.300 -0.095 0.000 1.032 130 V CB -0.424 31.314 31.823 -0.142 0.000 0.645 130 V HN 0.204 nan 8.190 nan 0.000 0.447 131 V N 0.049 119.905 119.914 -0.098 0.000 2.287 131 V HA -0.329 3.789 4.120 -0.002 0.000 0.248 131 V C 2.584 178.647 176.094 -0.052 0.000 1.053 131 V CA 2.603 64.854 62.300 -0.082 0.000 1.027 131 V CB -0.825 30.955 31.823 -0.073 0.000 0.646 131 V HN 0.553 nan 8.190 nan 0.000 0.447 132 R N -0.091 120.385 120.500 -0.041 0.000 2.083 132 R HA -0.160 4.178 4.340 -0.002 0.000 0.237 132 R C 2.173 178.462 176.300 -0.019 0.000 1.137 132 R CA 2.141 58.226 56.100 -0.024 0.000 0.951 132 R CB -0.401 29.888 30.300 -0.018 0.000 0.851 132 R HN 0.388 nan 8.270 nan 0.000 0.434 133 V N 1.267 121.165 119.914 -0.026 0.000 2.427 133 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 133 V C 2.419 178.503 176.094 -0.017 0.000 1.051 133 V CA 1.537 63.826 62.300 -0.018 0.000 1.048 133 V CB -0.395 31.412 31.823 -0.027 0.000 0.666 133 V HN 0.341 nan 8.190 nan 0.000 0.456 134 L N 0.041 121.243 121.223 -0.035 0.000 2.017 134 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 134 L C 2.728 179.589 176.870 -0.016 0.000 1.073 134 L CA 1.676 56.496 54.840 -0.034 0.000 0.745 134 L CB -0.680 41.342 42.059 -0.060 0.000 0.894 134 L HN 0.368 nan 8.230 nan 0.000 0.432 135 A N -0.306 122.504 122.820 -0.018 0.000 1.902 135 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 135 A C 2.101 179.686 177.584 0.001 0.000 1.181 135 A CA 1.698 53.728 52.037 -0.012 0.000 0.623 135 A CB -0.450 18.541 19.000 -0.016 0.000 0.818 135 A HN 0.457 nan 8.150 nan 0.000 0.443 136 E N -0.699 119.510 120.200 0.015 0.000 2.038 136 E HA -0.143 4.205 4.350 -0.002 0.000 0.195 136 E C 2.176 178.857 176.600 0.134 0.000 1.000 136 E CA 0.965 57.396 56.400 0.052 0.000 0.803 136 E CB -0.431 29.308 29.700 0.065 0.000 0.750 136 E HN 0.601 nan 8.360 nan 0.000 0.448 137 G N 1.056 109.919 108.800 0.105 0.000 2.418 137 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 137 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 137 G C 1.559 176.523 174.900 0.106 0.000 1.158 137 G CA 0.506 45.678 45.100 0.119 0.000 0.771 137 G HN 0.085 nan 8.290 nan 0.000 0.545 138 L N 1.567 122.820 121.223 0.050 0.000 2.201 138 L HA -0.063 4.276 4.340 -0.002 0.000 0.212 138 L C 3.274 180.156 176.870 0.019 0.000 1.105 138 L CA 1.230 56.088 54.840 0.030 0.000 0.775 138 L CB -0.331 41.733 42.059 0.009 0.000 0.913 138 L HN 0.437 nan 8.230 nan 0.000 0.440 139 S N -1.132 114.562 115.700 -0.010 0.000 2.368 139 S HA -0.236 4.233 4.470 -0.002 0.000 0.225 139 S C 1.776 176.311 174.600 -0.109 0.000 1.030 139 S CA 1.200 59.351 58.200 -0.082 0.000 0.999 139 S CB -0.575 62.537 63.200 -0.147 0.000 0.844 139 S HN 0.483 nan 8.310 nan 0.000 0.459 140 H N 1.919 120.987 119.070 -0.002 0.000 2.321 140 H HA 0.220 4.775 4.556 -0.003 0.000 0.300 140 H C 2.622 177.950 175.328 -0.000 0.000 1.087 140 H CA 1.532 57.577 56.048 -0.004 0.000 1.319 140 H CB -0.537 29.219 29.762 -0.010 0.000 1.379 140 H HN 0.579 nan 8.280 nan 0.000 0.501 141 A N 0.963 123.859 122.820 0.125 0.000 1.908 141 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 141 A C 2.524 180.138 177.584 0.050 0.000 1.181 141 A CA 1.672 53.751 52.037 0.070 0.000 0.627 141 A CB -1.141 17.890 19.000 0.051 0.000 0.818 141 A HN 0.489 nan 8.150 nan 0.000 0.445 142 A N -0.237 122.603 122.820 0.034 0.000 1.933 142 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 142 A C 1.903 179.506 177.584 0.031 0.000 1.175 142 A CA 1.658 53.710 52.037 0.024 0.000 0.628 142 A CB -0.536 18.468 19.000 0.007 0.000 0.814 142 A HN 0.663 nan 8.150 nan 0.000 0.444 143 E N -0.202 120.014 120.200 0.027 0.000 2.051 143 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 143 E C 2.345 178.991 176.600 0.076 0.000 0.991 143 E CA 1.018 57.442 56.400 0.041 0.000 0.799 143 E CB -0.321 29.393 29.700 0.024 0.000 0.748 143 E HN 0.624 nan 8.360 nan 0.000 0.449 144 A N 1.156 124.019 122.820 0.071 0.000 1.902 144 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 144 A C 2.176 179.828 177.584 0.113 0.000 1.181 144 A CA 1.452 53.538 52.037 0.082 0.000 0.623 144 A CB -0.479 18.552 19.000 0.053 0.000 0.818 144 A HN 0.142 nan 8.150 nan 0.000 0.443 145 M N -1.476 118.172 119.600 0.079 0.000 2.117 145 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 145 M C 2.387 178.729 176.300 0.070 0.000 1.065 145 M CA 1.920 57.260 55.300 0.066 0.000 1.114 145 M CB -0.306 32.319 32.600 0.042 0.000 1.361 145 M HN 0.501 nan 8.290 nan 0.000 0.408 146 R N -0.342 120.203 120.500 0.074 0.000 2.083 146 R HA -0.226 4.113 4.340 -0.002 0.000 0.237 146 R C 2.240 178.582 176.300 0.070 0.000 1.137 146 R CA 1.924 58.060 56.100 0.061 0.000 0.951 146 R CB -0.508 29.829 30.300 0.062 0.000 0.851 146 R HN 0.373 nan 8.270 nan 0.000 0.434 147 Y N 1.003 121.306 120.300 0.006 0.000 2.181 147 Y HA -0.215 4.335 4.550 -0.001 0.000 0.288 147 Y C 2.190 178.092 175.900 0.004 0.000 1.146 147 Y CA 2.337 60.440 58.100 0.005 0.000 1.164 147 Y CB -0.317 38.147 38.460 0.007 0.000 0.982 147 Y HN 0.080 nan 8.280 nan 0.000 0.515 148 T N 0.391 115.032 114.554 0.145 0.000 2.746 148 T HA -0.189 4.159 4.350 -0.002 0.000 0.267 148 T C 2.080 176.758 174.700 -0.037 0.000 1.039 148 T CA 1.389 63.529 62.100 0.067 0.000 1.142 148 T CB -0.706 68.218 68.868 0.094 0.000 0.866 148 T HN 0.495 nan 8.240 nan 0.000 0.444 149 A N 1.174 123.978 122.820 -0.027 0.000 1.873 149 A HA 0.063 4.381 4.320 -0.002 0.000 0.215 149 A C 2.300 179.836 177.584 -0.081 0.000 1.186 149 A CA 1.083 53.096 52.037 -0.039 0.000 0.616 149 A CB -0.831 18.159 19.000 -0.017 0.000 0.823 149 A HN 0.458 nan 8.150 nan 0.000 0.442 150 L N -0.518 120.632 121.223 -0.121 0.000 2.046 150 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 150 L C 2.725 179.476 176.870 -0.198 0.000 1.077 150 L CA 1.634 56.382 54.840 -0.153 0.000 0.747 150 L CB -0.527 41.426 42.059 -0.175 0.000 0.896 150 L HN 0.490 nan 8.230 nan 0.000 0.432 151 E N 0.778 120.802 120.200 -0.293 0.000 2.118 151 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 151 E C 2.106 178.629 176.600 -0.127 0.000 0.992 151 E CA 1.626 57.878 56.400 -0.247 0.000 0.804 151 E CB 0.096 29.634 29.700 -0.270 0.000 0.741 151 E HN 0.472 nan 8.360 nan 0.000 0.458 152 A N 0.328 123.089 122.820 -0.097 0.000 1.968 152 A HA -0.045 4.273 4.320 -0.002 0.000 0.217 152 A C 2.236 179.786 177.584 -0.057 0.000 1.169 152 A CA 0.948 52.949 52.037 -0.059 0.000 0.638 152 A CB -0.247 18.729 19.000 -0.041 0.000 0.812 152 A HN 0.272 nan 8.150 nan 0.000 0.446 153 I N -0.730 119.800 120.570 -0.067 0.000 2.731 153 I HA 0.011 4.180 4.170 -0.002 0.000 0.260 153 I C 0.293 176.371 176.117 -0.064 0.000 1.138 153 I CA 0.090 61.354 61.300 -0.060 0.000 1.461 153 I CB -0.074 37.892 38.000 -0.057 0.000 1.128 153 I HN 0.153 nan 8.210 nan 0.000 0.438 154 M N 2.968 122.524 119.600 -0.074 0.000 2.251 154 M HA 0.169 4.647 4.480 -0.002 0.000 0.346 154 M C -0.152 176.113 176.300 -0.058 0.000 1.499 154 M CA 0.741 56.000 55.300 -0.068 0.000 1.128 154 M CB -0.124 32.430 32.600 -0.077 0.000 1.809 154 M HN 0.066 nan 8.290 nan 0.000 0.464 155 R N 3.327 123.797 120.500 -0.050 0.000 2.720 155 R HA 0.652 4.991 4.340 -0.002 0.000 0.272 155 R C -2.294 173.984 176.300 -0.037 0.000 0.991 155 R CA -1.907 54.168 56.100 -0.041 0.000 1.010 155 R CB 0.107 30.384 30.300 -0.039 0.000 1.141 155 R HN 0.341 nan 8.270 nan 0.000 0.494 156 P HA 0.091 nan 4.420 nan 0.000 0.268 156 P C 0.453 177.738 177.300 -0.026 0.000 1.205 156 P CA 0.369 63.454 63.100 -0.025 0.000 0.771 156 P CB 0.400 32.088 31.700 -0.020 0.000 0.858 157 G N 1.429 110.214 108.800 -0.024 0.000 2.187 157 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.261 157 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.261 157 G C 0.461 175.342 174.900 -0.032 0.000 1.000 157 G CA 0.065 45.150 45.100 -0.025 0.000 0.718 157 G HN 0.879 nan 8.290 nan 0.000 0.519 158 A N 0.475 123.273 122.820 -0.037 0.000 2.450 158 A HA 0.660 4.979 4.320 -0.002 0.000 0.255 158 A C 1.081 178.636 177.584 -0.048 0.000 1.096 158 A CA 1.033 53.042 52.037 -0.048 0.000 0.778 158 A CB 0.208 19.176 19.000 -0.053 0.000 1.031 158 A HN 1.708 nan 8.150 nan 0.000 0.494 159 T N 0.226 114.747 114.554 -0.057 0.000 2.847 159 T HA 0.304 4.652 4.350 -0.002 0.000 0.279 159 T C 0.848 175.507 174.700 -0.068 0.000 0.984 159 T CA 0.036 62.103 62.100 -0.055 0.000 0.988 159 T CB 0.731 69.565 68.868 -0.057 0.000 1.040 159 T HN 0.670 nan 8.240 nan 0.000 0.528 160 E N -0.369 119.798 120.200 -0.056 0.000 2.097 160 E HA -0.134 4.214 4.350 -0.002 0.000 0.196 160 E C 1.844 178.381 176.600 -0.105 0.000 1.000 160 E CA 0.972 57.338 56.400 -0.057 0.000 0.804 160 E CB -0.227 29.456 29.700 -0.027 0.000 0.740 160 E HN 0.529 nan 8.360 nan 0.000 0.454 161 L N 1.540 122.685 121.223 -0.130 0.000 2.056 161 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 161 L C 1.483 178.160 176.870 -0.322 0.000 1.078 161 L CA 1.865 56.556 54.840 -0.248 0.000 0.749 161 L CB -0.372 41.560 42.059 -0.212 0.000 0.901 161 L HN -0.030 nan 8.230 nan 0.000 0.433 162 D N -0.156 120.118 120.400 -0.210 0.000 2.116 162 D HA -0.227 4.411 4.640 -0.002 0.000 0.193 162 D C 2.302 178.493 176.300 -0.182 0.000 0.998 162 D CA 2.044 55.933 54.000 -0.186 0.000 0.836 162 D CB -0.178 40.551 40.800 -0.118 0.000 0.951 162 D HN 0.441 nan 8.370 nan 0.000 0.449 163 I N 0.913 121.395 120.570 -0.147 0.000 2.252 163 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 163 I C 2.474 178.511 176.117 -0.134 0.000 1.102 163 I CA 0.951 62.183 61.300 -0.114 0.000 1.385 163 I CB -0.178 37.776 38.000 -0.078 0.000 1.064 163 I HN -0.078 nan 8.210 nan 0.000 0.414 164 A N 0.835 123.539 122.820 -0.192 0.000 1.902 164 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 164 A C 2.319 179.718 177.584 -0.308 0.000 1.181 164 A CA 1.649 53.567 52.037 -0.199 0.000 0.623 164 A CB -0.426 18.441 19.000 -0.222 0.000 0.818 164 A HN 0.304 nan 8.150 nan 0.000 0.443 165 K N -0.876 119.199 120.400 -0.542 0.000 2.057 165 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 165 K C 2.121 178.639 176.600 -0.136 0.000 1.050 165 K CA 1.025 57.065 56.287 -0.413 0.000 0.935 165 K CB -0.411 31.805 32.500 -0.472 0.000 0.715 165 K HN 0.463 nan 8.250 nan 0.000 0.439 166 G N 0.363 109.085 108.800 -0.130 0.000 2.408 166 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 166 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 166 G C 1.543 176.422 174.900 -0.035 0.000 1.150 166 G CA 0.909 45.968 45.100 -0.068 0.000 0.776 166 G HN 0.264 nan 8.290 nan 0.000 0.542 167 S N -0.417 115.263 115.700 -0.033 0.000 2.355 167 S HA -0.144 4.325 4.470 -0.002 0.000 0.222 167 S C 2.322 176.941 174.600 0.031 0.000 1.031 167 S CA 1.787 59.986 58.200 -0.002 0.000 0.993 167 S CB -0.334 62.868 63.200 0.003 0.000 0.859 167 S HN 0.529 nan 8.310 nan 0.000 0.453 168 Q N 0.167 120.012 119.800 0.075 0.000 2.061 168 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 168 Q C 2.217 178.266 176.000 0.083 0.000 0.984 168 Q CA 1.633 57.512 55.803 0.127 0.000 0.846 168 Q CB -0.446 28.460 28.738 0.280 0.000 0.902 168 Q HN 0.661 nan 8.270 nan 0.000 0.421 169 A N 0.513 123.371 122.820 0.064 0.000 1.877 169 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 169 A C 1.946 179.544 177.584 0.024 0.000 1.186 169 A CA 1.388 53.452 52.037 0.045 0.000 0.620 169 A CB -0.701 18.317 19.000 0.030 0.000 0.822 169 A HN 0.466 nan 8.150 nan 0.000 0.443 170 L N -0.245 120.985 121.223 0.012 0.000 2.072 170 L HA -0.037 4.302 4.340 -0.002 0.000 0.205 170 L C 2.356 179.227 176.870 0.002 0.000 1.079 170 L CA 1.668 56.510 54.840 0.003 0.000 0.752 170 L CB -0.422 41.633 42.059 -0.006 0.000 0.906 170 L HN 0.136 nan 8.230 nan 0.000 0.436 171 V N -0.788 119.128 119.914 0.002 0.000 2.407 171 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 171 V C 2.546 178.632 176.094 -0.013 0.000 1.055 171 V CA 1.820 64.116 62.300 -0.008 0.000 1.049 171 V CB -0.757 31.058 31.823 -0.013 0.000 0.662 171 V HN 0.495 nan 8.190 nan 0.000 0.455 172 S N -0.659 115.039 115.700 -0.004 0.000 2.399 172 S HA -0.240 4.229 4.470 -0.002 0.000 0.231 172 S C 1.951 176.553 174.600 0.002 0.000 1.022 172 S CA 1.371 59.569 58.200 -0.004 0.000 0.983 172 S CB -0.253 62.960 63.200 0.021 0.000 0.803 172 S HN 0.678 nan 8.310 nan 0.000 0.480 173 Q N -0.164 119.640 119.800 0.006 0.000 2.269 173 Q HA 0.125 4.463 4.340 -0.002 0.000 0.201 173 Q C 1.740 177.743 176.000 0.004 0.000 0.946 173 Q CA 0.649 56.456 55.803 0.007 0.000 0.877 173 Q CB 0.009 28.752 28.738 0.008 0.000 0.963 173 Q HN 0.453 nan 8.270 nan 0.000 0.472 174 I N -0.251 120.320 120.570 0.001 0.000 2.585 174 I HA -0.128 4.041 4.170 -0.002 0.000 0.254 174 I C 2.215 178.332 176.117 -0.000 0.000 1.129 174 I CA 0.658 61.959 61.300 0.002 0.000 1.455 174 I CB -0.658 37.343 38.000 0.002 0.000 1.111 174 I HN 0.009 nan 8.210 nan 0.000 0.433 175 V N 2.610 122.520 119.914 -0.007 0.000 2.324 175 V HA -0.181 3.938 4.120 -0.002 0.000 0.250 175 V C -0.207 175.885 176.094 -0.003 0.000 1.060 175 V CA 2.183 64.477 62.300 -0.010 0.000 1.042 175 V CB -1.894 29.914 31.823 -0.026 0.000 0.650 175 V HN 0.268 nan 8.190 nan 0.000 0.450 176 P HA -0.111 nan 4.420 nan 0.000 0.221 176 P C 1.628 178.933 177.300 0.008 0.000 1.145 176 P CA 1.291 64.394 63.100 0.005 0.000 0.795 176 P CB -0.054 31.649 31.700 0.006 0.000 0.775 177 L N -2.268 118.960 121.223 0.009 0.000 2.307 177 L HA 0.003 4.342 4.340 -0.002 0.000 0.211 177 L C 2.267 179.146 176.870 0.015 0.000 1.099 177 L CA 0.548 55.395 54.840 0.012 0.000 0.816 177 L CB -0.655 41.410 42.059 0.011 0.000 0.952 177 L HN -0.035 nan 8.230 nan 0.000 0.455 178 L N -0.122 121.109 121.223 0.013 0.000 2.027 178 L HA -0.072 4.266 4.340 -0.002 0.000 0.206 178 L C 2.708 179.591 176.870 0.022 0.000 1.074 178 L CA 1.431 56.280 54.840 0.016 0.000 0.745 178 L CB -1.088 40.978 42.059 0.012 0.000 0.898 178 L HN 0.283 nan 8.230 nan 0.000 0.433 179 G N 0.626 109.438 108.800 0.021 0.000 2.480 179 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 179 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 179 G C -0.718 174.204 174.900 0.037 0.000 1.200 179 G CA 0.787 45.904 45.100 0.028 0.000 0.782 179 G HN 0.306 nan 8.290 nan 0.000 0.554 180 P HA -0.101 nan 4.420 nan 0.000 0.216 180 P C 1.961 179.287 177.300 0.044 0.000 1.150 180 P CA 1.092 64.214 63.100 0.035 0.000 0.837 180 P CB -0.086 31.627 31.700 0.023 0.000 0.786 181 M N -0.758 118.865 119.600 0.037 0.000 2.086 181 M HA -0.111 4.367 4.480 -0.002 0.000 0.261 181 M C 1.992 178.322 176.300 0.051 0.000 1.067 181 M CA 1.599 56.922 55.300 0.040 0.000 1.116 181 M CB -1.486 31.132 32.600 0.030 0.000 1.348 181 M HN -0.160 nan 8.290 nan 0.000 0.407 182 I N -0.171 120.429 120.570 0.049 0.000 2.353 182 I HA -0.285 3.883 4.170 -0.002 0.000 0.248 182 I C 2.143 178.306 176.117 0.077 0.000 1.119 182 I CA 1.384 62.714 61.300 0.049 0.000 1.417 182 I CB -0.293 37.728 38.000 0.036 0.000 1.078 182 I HN 0.422 nan 8.210 nan 0.000 0.421 183 Q N 0.063 119.925 119.800 0.105 0.000 2.050 183 Q HA -0.249 4.090 4.340 -0.002 0.000 0.202 183 Q C 1.815 177.973 176.000 0.263 0.000 0.980 183 Q CA 1.975 57.894 55.803 0.192 0.000 0.840 183 Q CB -0.279 28.570 28.738 0.185 0.000 0.898 183 Q HN 0.495 nan 8.270 nan 0.000 0.424 184 D N 0.295 120.794 120.400 0.165 0.000 2.123 184 D HA -0.132 4.507 4.640 -0.002 0.000 0.196 184 D C 1.821 178.214 176.300 0.155 0.000 0.992 184 D CA 1.207 55.299 54.000 0.154 0.000 0.833 184 D CB -0.056 40.793 40.800 0.083 0.000 0.954 184 D HN 0.203 nan 8.370 nan 0.000 0.455 185 M N -0.463 119.200 119.600 0.105 0.000 2.175 185 M HA -0.107 4.371 4.480 -0.002 0.000 0.264 185 M C 2.020 178.358 176.300 0.064 0.000 1.063 185 M CA 0.634 55.978 55.300 0.074 0.000 1.119 185 M CB -0.114 32.512 32.600 0.044 0.000 1.377 185 M HN 0.081 nan 8.290 nan 0.000 0.415 186 L N 0.039 121.293 121.223 0.052 0.000 2.017 186 L HA -0.101 4.237 4.340 -0.002 0.000 0.208 186 L C 1.945 178.769 176.870 -0.076 0.000 1.073 186 L CA 1.995 56.804 54.840 -0.052 0.000 0.745 186 L CB -0.739 41.235 42.059 -0.143 0.000 0.894 186 L HN 0.085 nan 8.230 nan 0.000 0.432 187 F N -0.987 118.982 119.950 0.033 0.000 2.234 187 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 187 F C 2.505 178.336 175.800 0.051 0.000 1.087 187 F CA 1.625 59.646 58.000 0.035 0.000 1.340 187 F CB -0.411 38.606 39.000 0.028 0.000 1.031 187 F HN 0.157 nan 8.300 nan 0.000 0.500 188 M N -0.226 119.503 119.600 0.216 0.000 2.117 188 M HA -0.245 4.234 4.480 -0.002 0.000 0.262 188 M C 2.242 178.672 176.300 0.216 0.000 1.065 188 M CA 1.674 57.094 55.300 0.201 0.000 1.114 188 M CB -0.127 32.559 32.600 0.143 0.000 1.361 188 M HN 0.001 nan 8.290 nan 0.000 0.408 189 Q N 0.335 120.203 119.800 0.114 0.000 2.119 189 Q HA -0.088 4.250 4.340 -0.002 0.000 0.201 189 Q C 2.153 178.199 176.000 0.077 0.000 0.972 189 Q CA 1.486 57.340 55.803 0.085 0.000 0.847 189 Q CB -0.535 28.213 28.738 0.017 0.000 0.903 189 Q HN 0.596 nan 8.270 nan 0.000 0.433 190 L N 0.128 121.367 121.223 0.026 0.000 2.131 190 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 190 L C 2.474 179.359 176.870 0.025 0.000 1.092 190 L CA 1.004 55.843 54.840 -0.001 0.000 0.759 190 L CB -0.308 41.709 42.059 -0.070 0.000 0.903 190 L HN 0.149 nan 8.230 nan 0.000 0.435 191 R N -1.071 119.454 120.500 0.041 0.000 2.189 191 R HA -0.075 4.264 4.340 -0.002 0.000 0.223 191 R C 1.324 177.471 176.300 -0.254 0.000 1.092 191 R CA 0.756 56.798 56.100 -0.097 0.000 0.989 191 R CB -0.106 30.110 30.300 -0.140 0.000 0.876 191 R HN 0.499 nan 8.270 nan 0.000 0.457 192 H N -0.175 118.906 119.070 0.019 0.000 2.542 192 H HA 0.139 4.694 4.556 -0.002 0.000 0.283 192 H C 0.702 176.032 175.328 0.002 0.000 1.059 192 H CA -0.145 55.909 56.048 0.010 0.000 1.162 192 H CB 0.241 30.009 29.762 0.009 0.000 1.539 192 H HN 0.192 nan 8.280 nan 0.000 0.543 193 M N 0.000 119.641 119.600 0.069 0.000 2.572 193 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 193 M CA 0.000 55.323 55.300 0.039 0.000 0.988 193 M CB 0.000 32.608 32.600 0.013 0.000 1.302 193 M HN 0.000 nan 8.290 nan 0.000 0.411