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 3iom_1_A DATA FIRST_RESID 7 DATA SEQUENCE DPDELARRAA QVIADRTGIG EHDVAVVLGS GWLPAVAALG SPTTVLPQAE DATA SEQUENCE LPGFVPPTAA GHAGELLSVP IGAHRVLVLA GRIHAYEGHD LRYVVHPVRA DATA SEQUENCE ARAAGAQIMV LTNAAGGLRA DLQVGQPVLI SDHLNLTARS PLVGGEFVDL DATA SEQUENCE TDAYSPRLRE LARQSDPQLA EGVYAGLPGP HYETPAEIRM LQTLGADLVG DATA SEQUENCE MSTVHETIAA RAAGAEVLGV SLVTNLAAGI TGEPLSHAEV LAAGAASATR DATA SEQUENCE MGALLADVIA RF 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.264 176.300 -0.059 0.000 2.045 7 D CA 0.000 53.970 54.000 -0.051 0.000 0.868 7 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 8 P HA -0.087 nan 4.420 nan 0.000 0.215 8 P C 0.828 178.123 177.300 -0.007 0.000 1.157 8 P CA 0.966 64.026 63.100 -0.067 0.000 0.868 8 P CB 0.408 32.047 31.700 -0.101 0.000 0.788 9 D N -0.693 119.688 120.400 -0.031 0.000 2.149 9 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 9 D C 1.920 178.219 176.300 -0.001 0.000 0.990 9 D CA 0.944 54.928 54.000 -0.026 0.000 0.839 9 D CB -0.555 40.221 40.800 -0.039 0.000 0.948 9 D HN 0.324 nan 8.370 nan 0.000 0.460 10 E N 0.306 120.506 120.200 -0.001 0.000 2.017 10 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 10 E C 2.113 178.737 176.600 0.041 0.000 0.997 10 E CA 0.669 57.076 56.400 0.011 0.000 0.804 10 E CB -0.049 29.651 29.700 -0.000 0.000 0.757 10 E HN 0.118 nan 8.360 nan 0.000 0.448 11 L N 1.029 122.283 121.223 0.052 0.000 2.127 11 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 11 L C 2.523 179.546 176.870 0.254 0.000 1.089 11 L CA 1.749 56.647 54.840 0.098 0.000 0.757 11 L CB -0.767 41.271 42.059 -0.034 0.000 0.899 11 L HN 0.167 nan 8.230 nan 0.000 0.434 12 A N -0.636 122.332 122.820 0.246 0.000 1.898 12 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 12 A C 2.506 180.113 177.584 0.039 0.000 1.181 12 A CA 1.400 53.474 52.037 0.061 0.000 0.620 12 A CB -0.442 18.494 19.000 -0.106 0.000 0.819 12 A HN 0.311 nan 8.150 nan 0.000 0.442 13 R N -0.815 119.706 120.500 0.035 0.000 2.096 13 R HA -0.071 4.268 4.340 -0.000 0.000 0.235 13 R C 2.455 178.782 176.300 0.046 0.000 1.127 13 R CA 1.477 57.593 56.100 0.027 0.000 0.968 13 R CB -0.202 30.107 30.300 0.015 0.000 0.861 13 R HN 0.493 nan 8.270 nan 0.000 0.440 14 R N -0.303 120.237 120.500 0.066 0.000 2.075 14 R HA 0.021 4.360 4.340 -0.000 0.000 0.226 14 R C 2.312 178.668 176.300 0.093 0.000 1.114 14 R CA 0.996 57.137 56.100 0.068 0.000 0.972 14 R CB -0.235 30.103 30.300 0.063 0.000 0.869 14 R HN 0.155 nan 8.270 nan 0.000 0.437 15 A N 1.697 124.612 122.820 0.160 0.000 1.873 15 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 15 A C 2.419 180.069 177.584 0.111 0.000 1.193 15 A CA 2.002 54.164 52.037 0.207 0.000 0.629 15 A CB -0.898 18.368 19.000 0.443 0.000 0.826 15 A HN 0.397 nan 8.150 nan 0.000 0.447 16 A N -1.499 121.370 122.820 0.082 0.000 1.917 16 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 16 A C 2.154 179.766 177.584 0.046 0.000 1.182 16 A CA 2.374 54.441 52.037 0.050 0.000 0.633 16 A CB -0.559 18.462 19.000 0.035 0.000 0.819 16 A HN 0.519 nan 8.150 nan 0.000 0.448 17 Q N -0.045 119.781 119.800 0.043 0.000 2.050 17 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 17 Q C 2.055 178.073 176.000 0.030 0.000 0.980 17 Q CA 2.060 57.884 55.803 0.034 0.000 0.840 17 Q CB -0.843 27.912 28.738 0.029 0.000 0.898 17 Q HN 0.393 nan 8.270 nan 0.000 0.424 18 V N 0.494 120.425 119.914 0.029 0.000 2.287 18 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 18 V C 2.322 178.418 176.094 0.004 0.000 1.053 18 V CA 1.882 64.189 62.300 0.012 0.000 1.027 18 V CB -0.614 31.211 31.823 0.004 0.000 0.646 18 V HN 0.321 nan 8.190 nan 0.000 0.447 19 I N 0.481 121.052 120.570 0.003 0.000 2.099 19 I HA -0.269 3.901 4.170 -0.000 0.000 0.239 19 I C 2.732 178.884 176.117 0.058 0.000 1.066 19 I CA 1.738 63.034 61.300 -0.006 0.000 1.324 19 I CB -0.719 37.253 38.000 -0.048 0.000 1.037 19 I HN 0.280 nan 8.210 nan 0.000 0.401 20 A N 0.275 123.141 122.820 0.078 0.000 1.917 20 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 20 A C 1.976 179.593 177.584 0.054 0.000 1.182 20 A CA 2.548 54.637 52.037 0.087 0.000 0.633 20 A CB -0.908 18.131 19.000 0.065 0.000 0.819 20 A HN 0.518 nan 8.150 nan 0.000 0.448 21 D N -1.113 119.309 120.400 0.036 0.000 2.084 21 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 21 D C 2.169 178.482 176.300 0.021 0.000 0.990 21 D CA 1.267 55.281 54.000 0.023 0.000 0.826 21 D CB -0.028 40.781 40.800 0.016 0.000 0.971 21 D HN 0.234 nan 8.370 nan 0.000 0.453 22 R N -0.660 119.850 120.500 0.018 0.000 2.200 22 R HA 0.027 4.366 4.340 -0.000 0.000 0.208 22 R C 2.175 178.489 176.300 0.024 0.000 1.033 22 R CA 1.384 57.490 56.100 0.010 0.000 1.000 22 R CB -0.426 29.870 30.300 -0.008 0.000 0.906 22 R HN 0.442 nan 8.270 nan 0.000 0.462 23 T N -3.957 110.628 114.554 0.051 0.000 3.044 23 T HA 0.142 4.491 4.350 -0.000 0.000 0.255 23 T C 1.446 176.181 174.700 0.059 0.000 1.073 23 T CA 0.821 62.969 62.100 0.080 0.000 1.125 23 T CB 0.432 69.415 68.868 0.191 0.000 0.908 23 T HN 0.310 nan 8.240 nan 0.000 0.480 24 G N 1.487 110.315 108.800 0.047 0.000 2.159 24 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.256 24 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.256 24 G C -0.096 174.811 174.900 0.011 0.000 0.977 24 G CA 0.056 45.170 45.100 0.023 0.000 0.652 24 G HN 0.559 nan 8.290 nan 0.000 0.531 25 I N 1.536 122.121 120.570 0.025 0.000 2.354 25 I HA 0.454 4.623 4.170 -0.000 0.000 0.286 25 I C 1.626 177.737 176.117 -0.010 0.000 1.007 25 I CA -0.159 61.112 61.300 -0.048 0.000 1.167 25 I CB 0.472 38.343 38.000 -0.215 0.000 1.320 25 I HN 0.054 nan 8.210 nan 0.000 0.458 26 G N 5.013 113.799 108.800 -0.022 0.000 2.448 26 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 26 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 26 G C 0.455 175.365 174.900 0.017 0.000 1.135 26 G CA 0.455 45.560 45.100 0.008 0.000 0.784 26 G HN 0.502 nan 8.290 nan 0.000 0.543 27 E N -0.213 119.964 120.200 -0.039 0.000 2.283 27 E HA 0.427 4.777 4.350 -0.000 0.000 0.258 27 E C -1.611 174.922 176.600 -0.112 0.000 0.893 27 E CA -0.613 55.778 56.400 -0.015 0.000 0.798 27 E CB 0.904 30.597 29.700 -0.011 0.000 1.242 27 E HN 0.330 nan 8.360 nan 0.000 0.414 28 H N 2.212 121.299 119.070 0.029 0.000 2.640 28 H HA 0.208 4.764 4.556 -0.001 0.000 0.297 28 H C -0.166 175.188 175.328 0.042 0.000 1.073 28 H CA -0.367 55.706 56.048 0.041 0.000 1.305 28 H CB 1.159 30.941 29.762 0.032 0.000 1.404 28 H HN 0.471 nan 8.280 nan 0.000 0.459 29 D N 1.881 122.364 120.400 0.139 0.000 2.277 29 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 29 D C -0.114 176.234 176.300 0.080 0.000 0.962 29 D CA 0.677 54.749 54.000 0.121 0.000 0.865 29 D CB 0.651 41.579 40.800 0.214 0.000 0.939 29 D HN 0.174 nan 8.370 nan 0.000 0.510 30 V N -0.184 119.785 119.914 0.091 0.000 2.925 30 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 30 V C -0.797 175.334 176.094 0.061 0.000 1.104 30 V CA -1.307 61.018 62.300 0.041 0.000 0.954 30 V CB 2.110 33.927 31.823 -0.010 0.000 1.022 30 V HN 0.086 nan 8.190 nan 0.000 0.427 31 A N 2.433 125.270 122.820 0.029 0.000 2.454 31 A HA 0.962 5.281 4.320 -0.000 0.000 0.302 31 A C -1.381 176.206 177.584 0.005 0.000 1.079 31 A CA -0.643 51.404 52.037 0.016 0.000 0.731 31 A CB 2.135 21.130 19.000 -0.007 0.000 1.299 31 A HN 0.788 nan 8.150 nan 0.000 0.413 32 V N 1.409 121.321 119.914 -0.004 0.000 2.588 32 V HA 0.490 4.609 4.120 -0.000 0.000 0.304 32 V C -0.588 175.475 176.094 -0.051 0.000 1.042 32 V CA -0.590 61.691 62.300 -0.031 0.000 0.877 32 V CB 1.677 33.489 31.823 -0.019 0.000 0.996 32 V HN 0.663 nan 8.190 nan 0.000 0.425 33 V N 6.055 125.910 119.914 -0.097 0.000 2.347 33 V HA 0.415 4.534 4.120 -0.000 0.000 0.280 33 V C -0.024 175.966 176.094 -0.174 0.000 1.021 33 V CA -0.469 61.770 62.300 -0.102 0.000 0.847 33 V CB 1.454 33.213 31.823 -0.107 0.000 0.990 33 V HN 0.644 nan 8.190 nan 0.000 0.444 34 L N 4.892 126.050 121.223 -0.109 0.000 2.319 34 L HA 0.500 4.840 4.340 -0.000 0.000 0.280 34 L C 1.234 178.048 176.870 -0.093 0.000 1.099 34 L CA 0.195 54.962 54.840 -0.122 0.000 0.828 34 L CB 0.697 42.799 42.059 0.071 0.000 1.150 34 L HN 0.769 nan 8.230 nan 0.000 0.442 35 G N 1.867 110.497 108.800 -0.283 0.000 2.553 35 G HA2 0.160 4.120 3.960 -0.000 0.000 0.278 35 G HA3 0.160 4.120 3.960 -0.000 0.000 0.278 35 G C -0.198 174.903 174.900 0.335 0.000 1.349 35 G CA -0.547 44.548 45.100 -0.008 0.000 1.037 35 G HN 0.549 nan 8.290 nan 0.000 0.508 36 S N -0.572 115.367 115.700 0.397 0.000 2.546 36 S HA 0.388 4.858 4.470 -0.000 0.000 0.290 36 S C 1.367 176.177 174.600 0.350 0.000 1.262 36 S CA 1.050 59.472 58.200 0.369 0.000 1.083 36 S CB 0.418 63.828 63.200 0.350 0.000 0.859 36 S HN 1.894 nan 8.310 nan 0.000 0.495 37 G N 3.213 112.155 108.800 0.236 0.000 2.217 37 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 37 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 37 G C 0.428 175.397 174.900 0.115 0.000 0.990 37 G CA 0.077 45.246 45.100 0.114 0.000 0.627 37 G HN 0.723 nan 8.290 nan 0.000 0.522 38 W N 1.090 122.422 121.300 0.053 0.000 3.290 38 W HA 0.487 5.147 4.660 -0.000 0.000 0.287 38 W C 2.170 178.714 176.519 0.043 0.000 1.288 38 W CA 0.494 57.866 57.345 0.044 0.000 1.725 38 W CB -0.222 29.266 29.460 0.048 0.000 1.103 38 W HN 0.279 nan 8.180 nan 0.000 0.670 39 L N 1.035 122.406 121.223 0.246 0.000 2.013 39 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 39 L C -0.263 176.678 176.870 0.118 0.000 1.073 39 L CA 1.715 56.654 54.840 0.165 0.000 0.753 39 L CB -2.557 39.583 42.059 0.135 0.000 0.890 39 L HN -0.165 nan 8.230 nan 0.000 0.432 40 P HA -0.071 nan 4.420 nan 0.000 0.230 40 P C 1.285 178.613 177.300 0.046 0.000 1.158 40 P CA 1.362 64.490 63.100 0.046 0.000 0.769 40 P CB -0.087 31.621 31.700 0.014 0.000 0.807 41 A N -0.503 122.363 122.820 0.077 0.000 2.168 41 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 41 A C 2.185 179.832 177.584 0.104 0.000 1.152 41 A CA 0.802 52.893 52.037 0.091 0.000 0.716 41 A CB -1.443 17.661 19.000 0.174 0.000 0.794 41 A HN 0.042 nan 8.150 nan 0.000 0.465 42 V N -0.174 119.799 119.914 0.099 0.000 2.287 42 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 42 V C 3.037 179.167 176.094 0.059 0.000 1.053 42 V CA 2.082 64.432 62.300 0.082 0.000 1.027 42 V CB -1.012 30.855 31.823 0.073 0.000 0.646 42 V HN 0.617 nan 8.190 nan 0.000 0.447 43 A N -0.363 122.486 122.820 0.048 0.000 1.969 43 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 43 A C 2.357 179.960 177.584 0.032 0.000 1.169 43 A CA 1.768 53.826 52.037 0.035 0.000 0.635 43 A CB -0.610 18.407 19.000 0.027 0.000 0.810 43 A HN 0.578 nan 8.150 nan 0.000 0.445 44 A N -0.390 122.451 122.820 0.035 0.000 2.015 44 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 44 A C 2.048 179.655 177.584 0.038 0.000 1.163 44 A CA 1.184 53.240 52.037 0.031 0.000 0.646 44 A CB -0.478 18.538 19.000 0.026 0.000 0.806 44 A HN 0.469 nan 8.150 nan 0.000 0.448 45 L N -1.610 119.643 121.223 0.051 0.000 2.201 45 L HA 0.167 4.507 4.340 -0.000 0.000 0.212 45 L C 1.404 178.298 176.870 0.041 0.000 1.105 45 L CA 0.774 55.644 54.840 0.051 0.000 0.775 45 L CB -0.422 41.675 42.059 0.062 0.000 0.913 45 L HN 0.636 nan 8.230 nan 0.000 0.440 46 G N -1.242 107.580 108.800 0.038 0.000 2.357 46 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.289 46 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.289 46 G C -1.038 173.882 174.900 0.033 0.000 1.302 46 G CA -0.204 44.915 45.100 0.033 0.000 0.936 46 G HN 0.042 nan 8.290 nan 0.000 0.513 47 S N 0.903 116.621 115.700 0.030 0.000 2.430 47 S HA 0.665 5.135 4.470 -0.000 0.000 0.289 47 S C -2.305 172.315 174.600 0.033 0.000 1.143 47 S CA -0.955 57.262 58.200 0.028 0.000 1.067 47 S CB 1.263 64.476 63.200 0.022 0.000 0.964 47 S HN 0.466 nan 8.310 nan 0.000 0.485 48 P HA 0.123 nan 4.420 nan 0.000 0.265 48 P C 0.905 178.225 177.300 0.033 0.000 1.193 48 P CA -0.208 62.913 63.100 0.035 0.000 0.765 48 P CB 0.763 32.480 31.700 0.028 0.000 0.823 49 T N -1.566 113.013 114.554 0.040 0.000 3.034 49 T HA 0.122 4.472 4.350 -0.000 0.000 0.248 49 T C 0.460 175.179 174.700 0.032 0.000 1.040 49 T CA 0.470 62.592 62.100 0.035 0.000 1.107 49 T CB -0.127 68.765 68.868 0.039 0.000 0.932 49 T HN 0.322 nan 8.240 nan 0.000 0.474 50 T N 1.697 116.272 114.554 0.035 0.000 2.893 50 T HA 0.661 5.011 4.350 -0.000 0.000 0.293 50 T C -1.264 173.437 174.700 0.002 0.000 1.027 50 T CA -0.592 61.520 62.100 0.019 0.000 0.988 50 T CB 2.527 71.410 68.868 0.025 0.000 1.043 50 T HN 0.018 nan 8.240 nan 0.000 0.461 51 V N 4.041 123.949 119.914 -0.010 0.000 2.376 51 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 51 V C -0.634 175.433 176.094 -0.046 0.000 1.015 51 V CA -0.721 61.565 62.300 -0.022 0.000 0.834 51 V CB 1.065 32.884 31.823 -0.007 0.000 1.001 51 V HN 0.705 nan 8.190 nan 0.000 0.428 52 L N 7.258 128.432 121.223 -0.082 0.000 2.276 52 L HA 0.465 4.804 4.340 -0.000 0.000 0.286 52 L C -2.464 174.316 176.870 -0.150 0.000 1.024 52 L CA -1.846 52.922 54.840 -0.119 0.000 0.826 52 L CB 1.779 43.739 42.059 -0.166 0.000 1.211 52 L HN 0.364 nan 8.230 nan 0.000 0.422 53 P HA -0.025 nan 4.420 nan 0.000 0.261 53 P C 0.268 177.440 177.300 -0.212 0.000 1.183 53 P CA 0.220 63.230 63.100 -0.150 0.000 0.761 53 P CB 0.524 32.146 31.700 -0.130 0.000 0.785 54 Q N 3.150 122.812 119.800 -0.230 0.000 2.248 54 Q HA -0.218 4.121 4.340 -0.000 0.000 0.208 54 Q C 1.854 177.753 176.000 -0.167 0.000 0.984 54 Q CA 1.739 57.365 55.803 -0.295 0.000 0.875 54 Q CB -0.368 28.301 28.738 -0.115 0.000 0.910 54 Q HN 0.554 nan 8.270 nan 0.000 0.433 55 A N 0.837 123.574 122.820 -0.139 0.000 2.119 55 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 55 A C 1.392 178.928 177.584 -0.079 0.000 1.153 55 A CA 0.917 52.895 52.037 -0.097 0.000 0.692 55 A CB -0.051 18.874 19.000 -0.125 0.000 0.799 55 A HN 0.317 nan 8.150 nan 0.000 0.458 56 E N -0.750 119.386 120.200 -0.107 0.000 2.479 56 E HA 0.208 4.558 4.350 -0.000 0.000 0.193 56 E C -0.657 175.897 176.600 -0.077 0.000 1.049 56 E CA -0.169 56.182 56.400 -0.081 0.000 0.870 56 E CB 0.159 29.809 29.700 -0.082 0.000 0.944 56 E HN 0.536 nan 8.360 nan 0.000 0.492 57 L N 2.064 123.224 121.223 -0.106 0.000 2.287 57 L HA 0.387 4.726 4.340 -0.000 0.000 0.287 57 L C -2.405 174.562 176.870 0.163 0.000 1.022 57 L CA -2.571 52.240 54.840 -0.048 0.000 0.814 57 L CB 0.958 42.774 42.059 -0.405 0.000 1.217 57 L HN -0.314 nan 8.230 nan 0.000 0.420 58 P HA 0.001 nan 4.420 nan 0.000 0.261 58 P C 0.925 178.318 177.300 0.155 0.000 1.173 58 P CA 0.879 64.065 63.100 0.143 0.000 0.760 58 P CB 0.710 32.483 31.700 0.121 0.000 0.783 59 G N 1.931 110.694 108.800 -0.062 0.000 2.205 59 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 59 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 59 G C 0.850 175.484 174.900 -0.443 0.000 0.980 59 G CA -0.009 44.795 45.100 -0.493 0.000 0.632 59 G HN 0.414 nan 8.290 nan 0.000 0.533 60 F N 0.635 120.531 119.950 -0.090 0.000 2.234 60 F HA 0.261 4.787 4.527 -0.001 0.000 0.296 60 F C 1.704 177.533 175.800 0.048 0.000 1.089 60 F CA 1.183 59.242 58.000 0.098 0.000 1.343 60 F CB 0.161 39.220 39.000 0.100 0.000 1.040 60 F HN 0.091 nan 8.300 nan 0.000 0.498 61 V N 1.844 121.824 119.914 0.110 0.000 2.383 61 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 61 V C -2.161 173.654 176.094 -0.464 0.000 1.036 61 V CA -2.248 59.978 62.300 -0.123 0.000 0.889 61 V CB 0.846 32.604 31.823 -0.107 0.000 0.985 61 V HN -0.153 nan 8.190 nan 0.000 0.459 62 P HA 0.105 nan 4.420 nan 0.000 0.262 62 P C -2.002 174.867 177.300 -0.719 0.000 1.182 62 P CA -0.790 61.455 63.100 -1.425 0.000 0.761 62 P CB 0.151 30.928 31.700 -1.538 0.000 0.795 63 P HA -0.219 nan 4.420 nan 0.000 0.216 63 P C 0.953 178.143 177.300 -0.183 0.000 1.157 63 P CA 1.962 64.923 63.100 -0.231 0.000 0.880 63 P CB -0.188 31.436 31.700 -0.127 0.000 0.791 64 T N -4.170 110.272 114.554 -0.186 0.000 2.960 64 T HA 0.575 4.924 4.350 -0.000 0.000 0.279 64 T C 0.304 174.947 174.700 -0.096 0.000 1.171 64 T CA -0.215 61.831 62.100 -0.090 0.000 0.952 64 T CB -0.593 68.267 68.868 -0.014 0.000 2.127 64 T HN 0.121 nan 8.240 nan 0.000 0.573 65 A N 0.661 123.504 122.820 0.039 0.000 1.617 65 A HA 0.260 4.580 4.320 -0.000 0.000 0.240 65 A C 0.838 178.409 177.584 -0.023 0.000 1.149 65 A CA 0.323 52.413 52.037 0.088 0.000 0.833 65 A CB -2.034 17.164 19.000 0.331 0.000 1.132 65 A HN 1.570 nan 8.150 nan 0.000 0.275 66 A N 1.800 124.607 122.820 -0.022 0.000 2.346 66 A HA 0.812 5.131 4.320 -0.000 0.000 0.255 66 A C 1.252 178.844 177.584 0.012 0.000 1.113 66 A CA 0.634 52.656 52.037 -0.025 0.000 0.798 66 A CB 0.426 19.418 19.000 -0.013 0.000 1.073 66 A HN 2.953 nan 8.150 nan 0.000 0.502 67 G N -1.798 107.016 108.800 0.024 0.000 2.307 67 G HA2 0.278 4.238 3.960 -0.000 0.000 0.348 67 G HA3 0.278 4.238 3.960 -0.000 0.000 0.348 67 G C -0.778 174.168 174.900 0.076 0.000 1.603 67 G CA -0.397 44.741 45.100 0.063 0.000 0.961 67 G HN 1.266 nan 8.290 nan 0.000 0.686 68 H N 1.515 120.593 119.070 0.013 0.000 3.792 68 H HA 0.528 5.084 4.556 -0.000 0.000 0.229 68 H C 1.470 176.810 175.328 0.021 0.000 1.632 68 H CA 1.192 57.248 56.048 0.013 0.000 1.522 68 H CB -0.370 29.401 29.762 0.016 0.000 1.822 68 H HN 0.957 nan 8.280 nan 0.000 0.672 69 A N 2.403 125.181 122.820 -0.069 0.000 2.582 69 A HA 0.185 4.505 4.320 -0.000 0.000 0.248 69 A C 1.439 178.991 177.584 -0.054 0.000 1.127 69 A CA 0.540 52.553 52.037 -0.041 0.000 0.822 69 A CB -0.319 18.655 19.000 -0.043 0.000 1.069 69 A HN 0.766 nan 8.150 nan 0.000 0.522 70 G N -1.304 107.496 108.800 0.001 0.000 2.975 70 G HA2 0.533 4.493 3.960 -0.000 0.000 0.159 70 G HA3 0.533 4.493 3.960 -0.000 0.000 0.159 70 G C -0.180 174.696 174.900 -0.041 0.000 1.525 70 G CA -0.017 45.089 45.100 0.010 0.000 1.075 70 G HN 0.818 nan 8.290 nan 0.000 0.574 71 E N -1.578 118.606 120.200 -0.026 0.000 2.416 71 E HA 0.550 4.900 4.350 -0.000 0.000 0.273 71 E C -1.449 175.105 176.600 -0.077 0.000 0.935 71 E CA -0.704 55.655 56.400 -0.068 0.000 0.784 71 E CB 2.790 32.471 29.700 -0.032 0.000 1.301 71 E HN 0.117 nan 8.360 nan 0.000 0.454 72 L N 2.747 123.890 121.223 -0.134 0.000 2.349 72 L HA 0.481 4.820 4.340 -0.000 0.000 0.278 72 L C -1.429 175.382 176.870 -0.099 0.000 0.996 72 L CA -0.647 54.117 54.840 -0.127 0.000 0.825 72 L CB 0.909 42.819 42.059 -0.248 0.000 1.243 72 L HN 0.414 nan 8.230 nan 0.000 0.412 73 L N 2.813 124.004 121.223 -0.053 0.000 2.322 73 L HA 0.436 4.775 4.340 -0.000 0.000 0.279 73 L C 0.322 177.174 176.870 -0.029 0.000 1.036 73 L CA -0.307 54.516 54.840 -0.028 0.000 0.807 73 L CB 1.739 43.801 42.059 0.005 0.000 1.226 73 L HN 0.479 nan 8.230 nan 0.000 0.433 74 S N 1.926 117.630 115.700 0.007 0.000 2.422 74 S HA 0.645 5.114 4.470 -0.000 0.000 0.308 74 S C -0.672 173.992 174.600 0.107 0.000 1.097 74 S CA -0.512 57.746 58.200 0.096 0.000 1.099 74 S CB 0.597 63.915 63.200 0.197 0.000 0.976 74 S HN 0.337 nan 8.310 nan 0.000 0.471 75 V N 7.912 127.899 119.914 0.121 0.000 2.483 75 V HA 0.463 4.583 4.120 -0.000 0.000 0.297 75 V C -2.532 173.622 176.094 0.099 0.000 1.027 75 V CA -2.113 60.240 62.300 0.089 0.000 0.855 75 V CB 1.835 33.700 31.823 0.070 0.000 0.995 75 V HN 0.676 nan 8.190 nan 0.000 0.424 76 P HA 0.415 nan 4.420 nan 0.000 0.276 76 P C -0.749 176.590 177.300 0.064 0.000 1.253 76 P CA 0.151 63.288 63.100 0.061 0.000 0.766 76 P CB 0.391 32.110 31.700 0.032 0.000 0.845 77 I N 2.908 123.533 120.570 0.092 0.000 2.476 77 I HA 0.396 4.566 4.170 -0.000 0.000 0.281 77 I C 1.053 177.243 176.117 0.121 0.000 1.040 77 I CA -0.460 60.896 61.300 0.094 0.000 1.094 77 I CB 1.379 39.438 38.000 0.098 0.000 1.219 77 I HN 0.574 nan 8.210 nan 0.000 0.450 78 G N 4.965 113.795 108.800 0.050 0.000 2.582 78 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.288 78 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.288 78 G C 0.542 175.388 174.900 -0.091 0.000 1.247 78 G CA 0.302 45.400 45.100 -0.004 0.000 0.972 78 G HN 0.970 nan 8.290 nan 0.000 0.557 79 A N 0.642 123.294 122.820 -0.280 0.000 2.648 79 A HA 0.552 4.872 4.320 -0.000 0.000 0.269 79 A C 0.457 177.747 177.584 -0.491 0.000 1.392 79 A CA 0.497 52.330 52.037 -0.340 0.000 1.019 79 A CB -0.539 18.276 19.000 -0.308 0.000 1.009 79 A HN 0.703 nan 8.150 nan 0.000 0.565 80 H N 0.298 119.377 119.070 0.016 0.000 2.717 80 H HA 0.428 4.983 4.556 -0.001 0.000 0.366 80 H C -0.603 174.731 175.328 0.011 0.000 1.132 80 H CA -0.859 55.204 56.048 0.025 0.000 1.180 80 H CB 1.273 31.073 29.762 0.063 0.000 1.678 80 H HN 0.268 nan 8.280 nan 0.000 0.537 81 R N 1.790 122.351 120.500 0.101 0.000 2.265 81 R HA 0.438 4.778 4.340 -0.000 0.000 0.319 81 R C -0.548 175.895 176.300 0.239 0.000 1.006 81 R CA -0.878 55.259 56.100 0.062 0.000 0.880 81 R CB 1.466 31.604 30.300 -0.270 0.000 1.077 81 R HN 0.234 nan 8.270 nan 0.000 0.454 82 V N 4.895 124.981 119.914 0.288 0.000 2.448 82 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 82 V C 0.299 176.501 176.094 0.180 0.000 1.025 82 V CA -0.856 61.571 62.300 0.211 0.000 0.859 82 V CB 2.116 34.015 31.823 0.127 0.000 0.988 82 V HN 0.542 nan 8.190 nan 0.000 0.431 83 L N 5.191 126.455 121.223 0.069 0.000 2.265 83 L HA 0.513 4.852 4.340 -0.000 0.000 0.288 83 L C -0.561 176.301 176.870 -0.013 0.000 1.058 83 L CA -0.437 54.361 54.840 -0.071 0.000 0.809 83 L CB 1.498 43.466 42.059 -0.153 0.000 1.179 83 L HN 0.382 nan 8.230 nan 0.000 0.429 84 V N 5.147 125.054 119.914 -0.011 0.000 2.378 84 V HA 0.251 4.371 4.120 -0.000 0.000 0.288 84 V C -0.118 175.981 176.094 0.007 0.000 1.016 84 V CA -0.569 61.736 62.300 0.008 0.000 0.840 84 V CB 1.940 33.780 31.823 0.027 0.000 0.994 84 V HN 0.443 nan 8.190 nan 0.000 0.431 85 L N 5.504 126.736 121.223 0.016 0.000 2.283 85 L HA 0.714 5.053 4.340 -0.000 0.000 0.287 85 L C 0.517 177.409 176.870 0.037 0.000 1.073 85 L CA 0.224 55.087 54.840 0.038 0.000 0.822 85 L CB 0.769 42.860 42.059 0.053 0.000 1.186 85 L HN 0.732 nan 8.230 nan 0.000 0.436 86 A N 4.523 127.368 122.820 0.041 0.000 2.322 86 A HA 0.724 5.044 4.320 -0.000 0.000 0.327 86 A C 0.364 177.988 177.584 0.066 0.000 1.394 86 A CA 0.140 52.212 52.037 0.058 0.000 0.921 86 A CB -0.153 18.881 19.000 0.057 0.000 1.153 86 A HN 1.411 nan 8.150 nan 0.000 0.523 87 G N 2.593 111.441 108.800 0.079 0.000 3.445 87 G HA2 0.139 4.099 3.960 -0.000 0.000 0.686 87 G HA3 0.139 4.099 3.960 -0.000 0.000 0.686 87 G C -0.589 174.346 174.900 0.058 0.000 1.113 87 G CA -0.330 44.822 45.100 0.086 0.000 0.974 87 G HN 1.556 nan 8.290 nan 0.000 0.492 88 R N 2.544 123.050 120.500 0.010 0.000 2.888 88 R HA 0.870 5.210 4.340 -0.000 0.000 0.266 88 R C -0.262 175.940 176.300 -0.163 0.000 1.020 88 R CA -1.274 54.771 56.100 -0.092 0.000 0.963 88 R CB 2.095 32.273 30.300 -0.204 0.000 1.197 88 R HN 1.034 nan 8.270 nan 0.000 0.481 89 I N 0.981 121.451 120.570 -0.167 0.000 2.392 89 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 89 I C -1.184 174.752 176.117 -0.301 0.000 0.985 89 I CA -0.931 60.286 61.300 -0.139 0.000 1.221 89 I CB 1.262 39.273 38.000 0.019 0.000 1.366 89 I HN 0.740 nan 8.210 nan 0.000 0.467 90 H N 5.253 124.176 119.070 -0.245 0.000 2.472 90 H HA 0.496 5.051 4.556 -0.000 0.000 0.338 90 H C 1.043 176.135 175.328 -0.392 0.000 1.133 90 H CA 0.051 55.821 56.048 -0.463 0.000 1.216 90 H CB 2.018 31.060 29.762 -1.200 0.000 1.497 90 H HN 0.772 nan 8.280 nan 0.000 0.500 91 A N 2.615 125.376 122.820 -0.099 0.000 1.971 91 A HA -0.319 4.001 4.320 -0.000 0.000 0.222 91 A C 1.599 179.162 177.584 -0.034 0.000 1.182 91 A CA 2.328 54.344 52.037 -0.034 0.000 0.649 91 A CB -1.200 17.836 19.000 0.061 0.000 0.818 91 A HN 0.888 nan 8.150 nan 0.000 0.458 92 Y N -0.813 119.524 120.300 0.062 0.000 2.639 92 Y HA 0.194 4.744 4.550 -0.000 0.000 0.297 92 Y C 1.511 177.386 175.900 -0.042 0.000 1.151 92 Y CA 0.680 58.773 58.100 -0.011 0.000 1.335 92 Y CB -0.968 37.455 38.460 -0.061 0.000 0.994 92 Y HN 0.423 nan 8.280 nan 0.000 0.548 93 E N 0.598 120.800 120.200 0.002 0.000 2.418 93 E HA 0.098 4.447 4.350 -0.000 0.000 0.197 93 E C 1.757 178.172 176.600 -0.309 0.000 1.026 93 E CA 0.624 56.997 56.400 -0.045 0.000 0.862 93 E CB -0.283 29.431 29.700 0.023 0.000 0.799 93 E HN 0.736 nan 8.360 nan 0.000 0.518 94 G N 1.133 109.810 108.800 -0.205 0.000 2.157 94 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.248 94 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.248 94 G C -0.203 174.545 174.900 -0.253 0.000 0.979 94 G CA 0.306 45.277 45.100 -0.215 0.000 0.650 94 G HN 0.411 nan 8.290 nan 0.000 0.529 95 H N 0.063 119.142 119.070 0.015 0.000 2.488 95 H HA 0.497 5.053 4.556 -0.000 0.000 0.347 95 H C 0.385 175.761 175.328 0.080 0.000 1.174 95 H CA -0.202 55.868 56.048 0.037 0.000 1.307 95 H CB 0.905 30.663 29.762 -0.007 0.000 1.517 95 H HN 0.268 nan 8.280 nan 0.000 0.554 96 D N 0.756 121.325 120.400 0.283 0.000 2.548 96 D HA -0.108 4.531 4.640 -0.000 0.000 0.231 96 D C 0.916 177.266 176.300 0.083 0.000 1.142 96 D CA 0.250 54.340 54.000 0.151 0.000 0.866 96 D CB 0.755 41.636 40.800 0.134 0.000 1.190 96 D HN 0.440 nan 8.370 nan 0.000 0.469 97 L N 3.319 124.502 121.223 -0.066 0.000 2.353 97 L HA -0.153 4.187 4.340 -0.000 0.000 0.220 97 L C 2.541 179.315 176.870 -0.160 0.000 1.133 97 L CA 0.774 55.524 54.840 -0.150 0.000 0.798 97 L CB -0.679 41.197 42.059 -0.304 0.000 0.922 97 L HN 0.580 nan 8.230 nan 0.000 0.445 98 R N 0.044 120.406 120.500 -0.231 0.000 2.127 98 R HA -0.222 4.117 4.340 -0.000 0.000 0.238 98 R C 1.848 177.881 176.300 -0.445 0.000 1.134 98 R CA 1.814 57.695 56.100 -0.366 0.000 0.975 98 R CB -0.831 29.163 30.300 -0.511 0.000 0.865 98 R HN 0.317 nan 8.270 nan 0.000 0.447 99 Y N 0.966 121.213 120.300 -0.088 0.000 2.337 99 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 99 Y C 2.608 178.451 175.900 -0.095 0.000 1.123 99 Y CA 0.670 58.708 58.100 -0.103 0.000 1.201 99 Y CB 0.031 38.430 38.460 -0.101 0.000 1.011 99 Y HN -0.172 nan 8.280 nan 0.000 0.545 100 V N -0.082 119.850 119.914 0.030 0.000 2.332 100 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 100 V C 2.005 178.057 176.094 -0.071 0.000 1.055 100 V CA 2.108 64.388 62.300 -0.034 0.000 1.038 100 V CB -0.669 31.132 31.823 -0.037 0.000 0.651 100 V HN 0.469 nan 8.190 nan 0.000 0.450 101 V N -3.145 116.713 119.914 -0.093 0.000 3.621 101 V HA 0.171 4.291 4.120 -0.000 0.000 0.285 101 V C 2.066 178.052 176.094 -0.180 0.000 1.346 101 V CA 0.858 63.091 62.300 -0.112 0.000 1.104 101 V CB -0.759 31.011 31.823 -0.088 0.000 0.913 101 V HN 0.550 nan 8.190 nan 0.000 0.432 102 H N 2.928 121.813 119.070 -0.308 0.000 2.353 102 H HA -0.037 4.518 4.556 -0.001 0.000 0.298 102 H C -0.374 174.617 175.328 -0.562 0.000 1.103 102 H CA 3.081 58.860 56.048 -0.449 0.000 1.293 102 H CB -1.173 28.258 29.762 -0.552 0.000 1.372 102 H HN 0.405 nan 8.280 nan 0.000 0.501 103 P HA -0.144 nan 4.420 nan 0.000 0.218 103 P C 1.747 178.893 177.300 -0.257 0.000 1.148 103 P CA 1.093 63.922 63.100 -0.452 0.000 0.822 103 P CB 0.033 31.677 31.700 -0.094 0.000 0.784 104 V N -0.175 119.600 119.914 -0.232 0.000 2.307 104 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 104 V C 2.573 178.550 176.094 -0.194 0.000 1.045 104 V CA 1.746 63.946 62.300 -0.167 0.000 1.024 104 V CB -0.815 30.927 31.823 -0.134 0.000 0.651 104 V HN 0.056 nan 8.190 nan 0.000 0.449 105 R N 0.035 120.372 120.500 -0.270 0.000 2.062 105 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 105 R C 2.476 178.598 176.300 -0.296 0.000 1.136 105 R CA 1.435 57.376 56.100 -0.264 0.000 0.948 105 R CB -0.707 29.435 30.300 -0.263 0.000 0.845 105 R HN 0.507 nan 8.270 nan 0.000 0.430 106 A N 1.437 123.956 122.820 -0.502 0.000 1.917 106 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 106 A C 2.379 179.901 177.584 -0.103 0.000 1.182 106 A CA 2.048 53.902 52.037 -0.306 0.000 0.633 106 A CB -0.758 18.076 19.000 -0.278 0.000 0.819 106 A HN 0.443 nan 8.150 nan 0.000 0.448 107 A N -0.574 122.188 122.820 -0.097 0.000 1.898 107 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 107 A C 2.168 179.731 177.584 -0.035 0.000 1.181 107 A CA 1.990 54.001 52.037 -0.042 0.000 0.620 107 A CB -0.412 18.564 19.000 -0.041 0.000 0.819 107 A HN 0.493 nan 8.150 nan 0.000 0.442 108 R N 0.360 120.819 120.500 -0.067 0.000 2.081 108 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 108 R C 2.041 178.317 176.300 -0.039 0.000 1.131 108 R CA 1.918 57.984 56.100 -0.056 0.000 0.960 108 R CB -0.806 29.444 30.300 -0.082 0.000 0.856 108 R HN 0.366 nan 8.270 nan 0.000 0.436 109 A N -0.139 122.652 122.820 -0.049 0.000 2.019 109 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 109 A C 2.055 179.643 177.584 0.005 0.000 1.164 109 A CA 1.457 53.479 52.037 -0.026 0.000 0.644 109 A CB -0.620 18.360 19.000 -0.032 0.000 0.805 109 A HN 0.459 nan 8.150 nan 0.000 0.449 110 A N -2.082 120.750 122.820 0.019 0.000 2.307 110 A HA 0.452 4.772 4.320 -0.000 0.000 0.218 110 A C 1.584 179.223 177.584 0.091 0.000 1.228 110 A CA 1.073 53.151 52.037 0.067 0.000 0.857 110 A CB -0.656 18.387 19.000 0.071 0.000 0.897 110 A HN 1.747 nan 8.150 nan 0.000 0.495 111 G N -1.925 106.903 108.800 0.048 0.000 2.184 111 G HA2 0.125 4.085 3.960 -0.000 0.000 0.206 111 G HA3 0.125 4.085 3.960 -0.000 0.000 0.206 111 G C 0.439 175.362 174.900 0.040 0.000 0.995 111 G CA -0.016 45.109 45.100 0.042 0.000 0.651 111 G HN 1.564 nan 8.290 nan 0.000 0.511 112 A N 0.349 123.192 122.820 0.039 0.000 2.522 112 A HA 0.566 4.886 4.320 -0.000 0.000 0.256 112 A C 1.261 178.834 177.584 -0.017 0.000 1.086 112 A CA 0.977 53.027 52.037 0.022 0.000 0.763 112 A CB 0.326 19.333 19.000 0.012 0.000 1.024 112 A HN 0.319 nan 8.150 nan 0.000 0.502 113 Q N 1.408 121.192 119.800 -0.027 0.000 2.378 113 Q HA 0.259 4.599 4.340 -0.000 0.000 0.216 113 Q C -0.299 175.640 176.000 -0.101 0.000 0.892 113 Q CA 0.796 56.566 55.803 -0.057 0.000 0.931 113 Q CB 0.451 29.161 28.738 -0.045 0.000 1.086 113 Q HN 0.828 nan 8.270 nan 0.000 0.528 114 I N 1.593 122.099 120.570 -0.107 0.000 2.436 114 I HA 0.282 4.451 4.170 -0.000 0.000 0.289 114 I C -0.527 175.538 176.117 -0.087 0.000 1.010 114 I CA -0.549 60.655 61.300 -0.161 0.000 1.098 114 I CB 1.609 39.421 38.000 -0.313 0.000 1.266 114 I HN -0.177 nan 8.210 nan 0.000 0.434 115 M N 6.283 125.829 119.600 -0.091 0.000 2.180 115 M HA 0.413 4.893 4.480 -0.000 0.000 0.350 115 M C -0.633 175.647 176.300 -0.033 0.000 1.125 115 M CA -0.774 54.491 55.300 -0.058 0.000 1.031 115 M CB 1.531 34.085 32.600 -0.077 0.000 1.623 115 M HN 0.161 nan 8.290 nan 0.000 0.451 116 V N 5.673 125.586 119.914 -0.002 0.000 2.333 116 V HA 0.407 4.527 4.120 -0.000 0.000 0.274 116 V C 0.031 176.077 176.094 -0.081 0.000 1.028 116 V CA -0.486 61.818 62.300 0.008 0.000 0.851 116 V CB 1.086 32.942 31.823 0.055 0.000 1.000 116 V HN 0.677 nan 8.190 nan 0.000 0.456 117 L N 5.979 127.147 121.223 -0.092 0.000 2.276 117 L HA 0.546 4.885 4.340 -0.000 0.000 0.286 117 L C 0.486 177.198 176.870 -0.264 0.000 1.024 117 L CA -0.204 54.547 54.840 -0.149 0.000 0.826 117 L CB 1.619 43.632 42.059 -0.077 0.000 1.211 117 L HN 0.754 nan 8.230 nan 0.000 0.422 118 T N 0.369 114.657 114.554 -0.444 0.000 2.925 118 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 118 T C -0.478 173.866 174.700 -0.592 0.000 1.021 118 T CA -0.782 60.857 62.100 -0.768 0.000 1.042 118 T CB 2.200 70.013 68.868 -1.759 0.000 1.037 118 T HN 0.751 nan 8.240 nan 0.000 0.481 119 N N -0.111 118.367 118.700 -0.369 0.000 2.825 119 N HA 0.530 5.270 4.740 -0.000 0.000 0.253 119 N C -1.423 174.332 175.510 0.409 0.000 1.426 119 N CA -1.331 51.720 53.050 0.001 0.000 0.851 119 N CB 1.804 40.288 38.487 -0.006 0.000 1.470 119 N HN 0.893 nan 8.380 nan 0.000 0.517 120 A N -0.019 123.054 122.820 0.421 0.000 2.310 120 A HA 0.819 5.139 4.320 -0.000 0.000 0.299 120 A C -0.466 177.317 177.584 0.332 0.000 1.147 120 A CA -0.299 51.963 52.037 0.374 0.000 0.818 120 A CB 0.707 19.887 19.000 0.300 0.000 1.096 120 A HN 0.932 nan 8.150 nan 0.000 0.495 121 A N 1.136 124.123 122.820 0.277 0.000 2.539 121 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 121 A C 0.116 177.787 177.584 0.145 0.000 1.073 121 A CA -0.077 52.117 52.037 0.260 0.000 0.700 121 A CB 1.264 20.471 19.000 0.344 0.000 1.296 121 A HN 1.818 nan 8.150 nan 0.000 0.405 122 G N 0.014 108.871 108.800 0.096 0.000 2.372 122 G HA2 0.521 4.480 3.960 -0.000 0.000 0.283 122 G HA3 0.521 4.480 3.960 -0.000 0.000 0.283 122 G C 0.311 175.233 174.900 0.036 0.000 1.177 122 G CA 0.204 45.328 45.100 0.040 0.000 0.842 122 G HN 1.227 nan 8.290 nan 0.000 0.503 123 G N 0.546 109.361 108.800 0.025 0.000 2.339 123 G HA2 0.436 4.396 3.960 -0.000 0.000 0.287 123 G HA3 0.436 4.396 3.960 -0.000 0.000 0.287 123 G C 0.420 175.326 174.900 0.010 0.000 1.163 123 G CA -0.406 44.709 45.100 0.024 0.000 0.872 123 G HN 0.444 nan 8.290 nan 0.000 0.464 124 L N 1.683 122.913 121.223 0.010 0.000 2.433 124 L HA 0.340 4.680 4.340 -0.000 0.000 0.200 124 L C 1.894 178.767 176.870 0.006 0.000 1.059 124 L CA 0.093 54.935 54.840 0.004 0.000 0.835 124 L CB -0.133 41.926 42.059 -0.001 0.000 1.076 124 L HN 0.406 nan 8.230 nan 0.000 0.481 125 R N 0.649 121.155 120.500 0.011 0.000 2.537 125 R HA 0.107 4.446 4.340 -0.000 0.000 0.280 125 R C 1.282 177.587 176.300 0.009 0.000 1.058 125 R CA 0.520 56.626 56.100 0.010 0.000 1.057 125 R CB 1.080 31.388 30.300 0.014 0.000 0.973 125 R HN 0.268 nan 8.270 nan 0.000 0.438 126 A N 4.027 126.851 122.820 0.007 0.000 1.940 126 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 126 A C 1.421 179.008 177.584 0.005 0.000 1.190 126 A CA 2.196 54.235 52.037 0.005 0.000 0.647 126 A CB -0.390 18.612 19.000 0.004 0.000 0.821 126 A HN 0.932 nan 8.150 nan 0.000 0.457 127 D N -0.485 119.919 120.400 0.007 0.000 2.323 127 D HA 0.043 4.683 4.640 -0.000 0.000 0.209 127 D C 0.651 176.957 176.300 0.009 0.000 0.973 127 D CA 0.071 54.076 54.000 0.007 0.000 0.874 127 D CB -0.481 40.324 40.800 0.009 0.000 0.930 127 D HN 0.459 nan 8.370 nan 0.000 0.521 128 L N 0.973 122.203 121.223 0.011 0.000 2.380 128 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 128 L C 0.313 177.188 176.870 0.009 0.000 1.138 128 L CA 0.002 54.851 54.840 0.015 0.000 0.832 128 L CB 0.600 42.672 42.059 0.023 0.000 1.124 128 L HN -0.125 nan 8.230 nan 0.000 0.454 129 Q N 1.610 121.414 119.800 0.007 0.000 2.413 129 Q HA 0.457 4.797 4.340 -0.000 0.000 0.276 129 Q C -0.926 175.072 176.000 -0.004 0.000 1.099 129 Q CA -1.065 54.737 55.803 -0.001 0.000 0.814 129 Q CB 2.834 31.569 28.738 -0.005 0.000 1.379 129 Q HN 0.314 nan 8.270 nan 0.000 0.436 130 V N 1.549 121.456 119.914 -0.012 0.000 2.720 130 V HA 0.075 4.195 4.120 -0.000 0.000 0.307 130 V C 1.386 177.462 176.094 -0.030 0.000 1.071 130 V CA 2.108 64.395 62.300 -0.021 0.000 1.199 130 V CB 0.122 31.928 31.823 -0.029 0.000 0.900 130 V HN 1.120 nan 8.190 nan 0.000 0.494 131 G N 3.180 111.955 108.800 -0.042 0.000 2.234 131 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 131 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 131 G C 0.377 175.247 174.900 -0.050 0.000 0.987 131 G CA 0.482 45.544 45.100 -0.063 0.000 0.625 131 G HN 0.868 nan 8.290 nan 0.000 0.532 132 Q N 2.015 121.803 119.800 -0.021 0.000 2.293 132 Q HA 0.454 4.794 4.340 -0.000 0.000 0.263 132 Q C -2.134 173.879 176.000 0.022 0.000 1.002 132 Q CA -1.770 54.032 55.803 -0.002 0.000 0.910 132 Q CB 1.163 29.906 28.738 0.009 0.000 1.185 132 Q HN 0.330 nan 8.270 nan 0.000 0.401 133 P HA 0.097 nan 4.420 nan 0.000 0.279 133 P C -1.149 176.204 177.300 0.088 0.000 1.239 133 P CA -0.222 62.933 63.100 0.092 0.000 0.789 133 P CB 1.224 32.983 31.700 0.098 0.000 0.933 134 V N 3.921 123.900 119.914 0.109 0.000 2.612 134 V HA 0.238 4.358 4.120 -0.000 0.000 0.301 134 V C 0.385 176.515 176.094 0.061 0.000 1.059 134 V CA -0.761 61.584 62.300 0.075 0.000 0.886 134 V CB 1.749 33.614 31.823 0.070 0.000 1.007 134 V HN 0.394 nan 8.190 nan 0.000 0.426 135 L N 4.870 126.118 121.223 0.041 0.000 2.426 135 L HA 0.401 4.740 4.340 -0.000 0.000 0.271 135 L C -0.039 176.803 176.870 -0.047 0.000 1.169 135 L CA -0.067 54.782 54.840 0.014 0.000 0.836 135 L CB 0.608 42.685 42.059 0.030 0.000 1.112 135 L HN 0.480 nan 8.230 nan 0.000 0.465 136 I N 2.179 122.664 120.570 -0.141 0.000 2.379 136 I HA -0.009 4.160 4.170 -0.000 0.000 0.290 136 I C 1.231 177.133 176.117 -0.358 0.000 1.063 136 I CA 0.132 61.232 61.300 -0.333 0.000 1.351 136 I CB 1.383 38.988 38.000 -0.658 0.000 1.410 136 I HN 0.792 nan 8.210 nan 0.000 0.505 137 S N 2.981 118.552 115.700 -0.215 0.000 2.478 137 S HA 0.126 4.595 4.470 -0.000 0.000 0.222 137 S C 0.373 174.925 174.600 -0.080 0.000 1.008 137 S CA 0.023 58.166 58.200 -0.095 0.000 0.928 137 S CB 0.226 63.410 63.200 -0.027 0.000 0.781 137 S HN 0.729 nan 8.310 nan 0.000 0.518 138 D N -0.293 119.981 120.400 -0.211 0.000 2.764 138 D HA 0.261 4.900 4.640 -0.000 0.000 0.293 138 D C -1.597 174.712 176.300 0.013 0.000 1.287 138 D CA -0.496 53.493 54.000 -0.017 0.000 0.768 138 D CB 1.290 42.112 40.800 0.037 0.000 1.288 138 D HN 0.474 nan 8.370 nan 0.000 0.426 139 H N -0.742 118.455 119.070 0.211 0.000 2.946 139 H HA 0.698 5.254 4.556 -0.001 0.000 0.365 139 H C -0.995 174.411 175.328 0.131 0.000 1.197 139 H CA -1.017 55.150 56.048 0.199 0.000 1.131 139 H CB 1.457 31.424 29.762 0.340 0.000 1.849 139 H HN 0.176 nan 8.280 nan 0.000 0.555 140 L N 2.566 123.985 121.223 0.327 0.000 2.294 140 L HA 0.203 4.543 4.340 -0.000 0.000 0.283 140 L C -0.005 176.925 176.870 0.099 0.000 1.015 140 L CA -0.882 54.076 54.840 0.196 0.000 0.831 140 L CB 1.214 43.319 42.059 0.077 0.000 1.217 140 L HN 0.571 nan 8.230 nan 0.000 0.420 141 N N 4.827 123.588 118.700 0.101 0.000 2.415 141 N HA 0.245 4.985 4.740 -0.000 0.000 0.246 141 N C -0.298 175.202 175.510 -0.016 0.000 1.078 141 N CA -0.047 52.958 53.050 -0.075 0.000 0.942 141 N CB 0.817 39.269 38.487 -0.059 0.000 1.140 141 N HN 0.633 nan 8.380 nan 0.000 0.501 142 L N 2.911 124.109 121.223 -0.041 0.000 3.202 142 L HA 0.158 4.497 4.340 -0.000 0.000 0.278 142 L C 1.397 178.271 176.870 0.006 0.000 1.268 142 L CA -0.027 54.809 54.840 -0.007 0.000 1.034 142 L CB 0.203 42.251 42.059 -0.018 0.000 1.407 142 L HN 0.589 nan 8.230 nan 0.000 0.581 143 T N -3.878 110.686 114.554 0.017 0.000 3.044 143 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 143 T C 1.293 176.047 174.700 0.091 0.000 1.081 143 T CA 0.519 62.663 62.100 0.073 0.000 1.040 143 T CB 0.435 69.391 68.868 0.147 0.000 0.962 143 T HN 0.278 nan 8.240 nan 0.000 0.506 144 A N 0.809 123.675 122.820 0.077 0.000 2.905 144 A HA -0.165 4.154 4.320 -0.000 0.000 0.260 144 A C 0.457 178.093 177.584 0.086 0.000 1.398 144 A CA 1.145 53.224 52.037 0.070 0.000 0.840 144 A CB -2.288 16.744 19.000 0.053 0.000 1.059 144 A HN 0.718 nan 8.150 nan 0.000 0.647 145 R N -1.345 119.241 120.500 0.143 0.000 2.869 145 R HA 0.848 5.188 4.340 -0.000 0.000 0.263 145 R C -0.391 176.034 176.300 0.208 0.000 1.066 145 R CA 0.041 56.227 56.100 0.142 0.000 0.960 145 R CB 1.900 32.263 30.300 0.105 0.000 1.221 145 R HN 0.695 nan 8.270 nan 0.000 0.474 146 S N -0.007 115.759 115.700 0.109 0.000 2.537 146 S HA 0.410 4.880 4.470 -0.000 0.000 0.270 146 S C -2.389 172.210 174.600 -0.002 0.000 1.142 146 S CA -1.308 56.977 58.200 0.141 0.000 0.870 146 S CB 1.872 65.124 63.200 0.086 0.000 1.112 146 S HN 0.507 nan 8.310 nan 0.000 0.466 147 P HA 0.237 nan 4.420 nan 0.000 0.249 147 P C -0.308 176.959 177.300 -0.056 0.000 1.229 147 P CA 0.092 63.140 63.100 -0.087 0.000 0.788 147 P CB -0.057 31.611 31.700 -0.053 0.000 1.072 148 L N 0.549 121.760 121.223 -0.020 0.000 2.325 148 L HA 0.279 4.619 4.340 -0.000 0.000 0.279 148 L C 1.550 178.405 176.870 -0.025 0.000 1.054 148 L CA -0.754 54.069 54.840 -0.027 0.000 0.804 148 L CB 1.925 43.977 42.059 -0.012 0.000 1.200 148 L HN -0.288 nan 8.230 nan 0.000 0.436 149 V N -1.795 118.098 119.914 -0.034 0.000 3.556 149 V HA 0.517 4.636 4.120 -0.000 0.000 0.287 149 V C 0.602 176.685 176.094 -0.019 0.000 1.422 149 V CA 0.527 62.809 62.300 -0.029 0.000 1.038 149 V CB 0.143 31.941 31.823 -0.042 0.000 0.850 149 V HN 0.856 nan 8.190 nan 0.000 0.437 150 G N 0.303 109.093 108.800 -0.017 0.000 3.310 150 G HA2 0.476 4.436 3.960 -0.000 0.000 0.174 150 G HA3 0.476 4.436 3.960 -0.000 0.000 0.174 150 G C 0.382 175.283 174.900 0.002 0.000 1.097 150 G CA -0.086 45.010 45.100 -0.007 0.000 0.795 150 G HN 0.548 nan 8.290 nan 0.000 0.670 151 G N 1.070 109.873 108.800 0.005 0.000 3.102 151 G HA2 0.432 4.391 3.960 -0.000 0.000 0.264 151 G HA3 0.432 4.391 3.960 -0.000 0.000 0.264 151 G C -0.415 174.489 174.900 0.006 0.000 0.788 151 G CA -0.042 45.070 45.100 0.020 0.000 2.029 151 G HN 0.178 nan 8.290 nan 0.000 0.608 152 E N 1.869 122.066 120.200 -0.004 0.000 2.256 152 E HA 0.137 4.487 4.350 -0.000 0.000 0.243 152 E C -0.065 176.532 176.600 -0.004 0.000 0.925 152 E CA -0.998 55.367 56.400 -0.058 0.000 0.748 152 E CB 0.835 30.485 29.700 -0.084 0.000 1.206 152 E HN 0.384 nan 8.360 nan 0.000 0.428 153 F N 1.533 121.477 119.950 -0.010 0.000 2.518 153 F HA 0.391 4.917 4.527 -0.001 0.000 0.359 153 F C -0.523 175.269 175.800 -0.013 0.000 1.118 153 F CA -0.939 57.056 58.000 -0.008 0.000 1.287 153 F CB 0.504 39.499 39.000 -0.009 0.000 1.132 153 F HN -0.028 nan 8.300 nan 0.000 0.587 154 V N 4.054 124.223 119.914 0.425 0.000 2.623 154 V HA 0.186 4.306 4.120 -0.000 0.000 0.304 154 V C -0.966 175.375 176.094 0.413 0.000 1.054 154 V CA -1.012 61.471 62.300 0.304 0.000 0.882 154 V CB 1.502 33.357 31.823 0.054 0.000 1.002 154 V HN 0.850 nan 8.190 nan 0.000 0.424 155 D N 3.634 124.316 120.400 0.470 0.000 2.383 155 D HA 0.240 4.879 4.640 -0.000 0.000 0.252 155 D C 0.537 176.887 176.300 0.083 0.000 1.166 155 D CA 0.237 54.346 54.000 0.183 0.000 0.879 155 D CB 1.035 41.920 40.800 0.142 0.000 1.164 155 D HN 0.500 nan 8.370 nan 0.000 0.462 156 L N 3.096 124.335 121.223 0.028 0.000 2.700 156 L HA 0.155 4.494 4.340 -0.000 0.000 0.234 156 L C 0.515 177.353 176.870 -0.052 0.000 1.156 156 L CA -0.190 54.630 54.840 -0.032 0.000 0.946 156 L CB -0.037 41.998 42.059 -0.040 0.000 1.216 156 L HN 0.378 nan 8.230 nan 0.000 0.493 157 T N 0.447 114.986 114.554 -0.026 0.000 2.928 157 T HA -0.030 4.320 4.350 -0.000 0.000 0.305 157 T C 0.391 175.072 174.700 -0.031 0.000 1.035 157 T CA -0.057 62.028 62.100 -0.025 0.000 1.145 157 T CB 0.382 69.239 68.868 -0.018 0.000 0.963 157 T HN 0.236 nan 8.240 nan 0.000 0.545 158 D N 0.885 121.272 120.400 -0.022 0.000 2.701 158 D HA -0.241 4.399 4.640 -0.000 0.000 0.235 158 D C 1.281 177.540 176.300 -0.068 0.000 1.155 158 D CA 0.820 54.809 54.000 -0.019 0.000 0.649 158 D CB -1.140 39.651 40.800 -0.015 0.000 1.050 158 D HN 0.743 nan 8.370 nan 0.000 0.425 159 A N -0.854 121.891 122.820 -0.126 0.000 1.986 159 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 159 A C 0.804 178.112 177.584 -0.460 0.000 1.171 159 A CA 1.172 53.022 52.037 -0.312 0.000 0.640 159 A CB -0.228 18.502 19.000 -0.450 0.000 0.811 159 A HN 0.391 nan 8.150 nan 0.000 0.451 160 Y N 0.174 120.430 120.300 -0.074 0.000 2.593 160 Y HA 0.414 4.963 4.550 -0.000 0.000 0.331 160 Y C 0.828 176.699 175.900 -0.048 0.000 0.986 160 Y CA -0.551 57.516 58.100 -0.055 0.000 1.262 160 Y CB 0.830 39.267 38.460 -0.039 0.000 1.098 160 Y HN 0.118 nan 8.280 nan 0.000 0.506 161 S N 4.914 120.624 115.700 0.016 0.000 2.885 161 S HA -0.049 4.421 4.470 -0.000 0.000 0.334 161 S C -1.439 173.173 174.600 0.020 0.000 1.224 161 S CA -0.845 57.346 58.200 -0.015 0.000 1.080 161 S CB 0.543 63.697 63.200 -0.076 0.000 0.801 161 S HN 0.444 nan 8.310 nan 0.000 0.510 162 P HA -0.169 nan 4.420 nan 0.000 0.216 162 P C 1.588 178.902 177.300 0.023 0.000 1.150 162 P CA 1.032 64.149 63.100 0.028 0.000 0.837 162 P CB 0.014 31.726 31.700 0.020 0.000 0.786 163 R N 0.503 121.007 120.500 0.006 0.000 2.073 163 R HA -0.120 4.219 4.340 -0.000 0.000 0.234 163 R C 2.052 178.363 176.300 0.017 0.000 1.134 163 R CA 1.698 57.801 56.100 0.006 0.000 0.952 163 R CB -1.298 28.993 30.300 -0.016 0.000 0.850 163 R HN 0.166 nan 8.270 nan 0.000 0.433 164 L N 0.382 121.590 121.223 -0.025 0.000 2.079 164 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 164 L C 2.917 179.861 176.870 0.123 0.000 1.081 164 L CA 1.615 56.449 54.840 -0.011 0.000 0.752 164 L CB -0.490 41.456 42.059 -0.189 0.000 0.896 164 L HN 0.230 nan 8.230 nan 0.000 0.433 165 R N -0.256 120.295 120.500 0.085 0.000 2.083 165 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 165 R C 2.414 178.766 176.300 0.086 0.000 1.137 165 R CA 1.301 57.455 56.100 0.090 0.000 0.951 165 R CB -0.309 30.031 30.300 0.067 0.000 0.851 165 R HN 0.208 nan 8.270 nan 0.000 0.434 166 E N 1.080 121.322 120.200 0.070 0.000 2.058 166 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 166 E C 1.960 178.610 176.600 0.084 0.000 0.997 166 E CA 1.388 57.826 56.400 0.064 0.000 0.801 166 E CB -0.190 29.540 29.700 0.049 0.000 0.746 166 E HN 0.292 nan 8.360 nan 0.000 0.450 167 L N 0.115 121.409 121.223 0.119 0.000 1.989 167 L HA -0.243 4.096 4.340 -0.000 0.000 0.211 167 L C 2.666 179.621 176.870 0.141 0.000 1.071 167 L CA 1.445 56.381 54.840 0.160 0.000 0.749 167 L CB -0.690 41.539 42.059 0.283 0.000 0.890 167 L HN 0.120 nan 8.230 nan 0.000 0.431 168 A N -0.033 122.891 122.820 0.173 0.000 1.903 168 A HA -0.286 4.033 4.320 -0.000 0.000 0.219 168 A C 2.378 180.002 177.584 0.068 0.000 1.191 168 A CA 2.101 54.205 52.037 0.112 0.000 0.638 168 A CB -0.643 18.437 19.000 0.134 0.000 0.823 168 A HN 0.355 nan 8.150 nan 0.000 0.451 169 R N -1.007 119.533 120.500 0.068 0.000 2.115 169 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 169 R C 2.441 178.765 176.300 0.040 0.000 1.111 169 R CA 1.414 57.543 56.100 0.049 0.000 0.976 169 R CB -0.268 30.059 30.300 0.044 0.000 0.870 169 R HN 0.717 nan 8.270 nan 0.000 0.445 170 Q N -0.530 119.298 119.800 0.046 0.000 2.181 170 Q HA -0.176 4.164 4.340 -0.000 0.000 0.205 170 Q C 2.101 178.116 176.000 0.026 0.000 0.980 170 Q CA 1.868 57.693 55.803 0.037 0.000 0.862 170 Q CB -0.056 28.708 28.738 0.044 0.000 0.905 170 Q HN 0.187 nan 8.270 nan 0.000 0.429 171 S N -0.061 115.652 115.700 0.022 0.000 2.388 171 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 171 S C 0.346 174.954 174.600 0.013 0.000 1.034 171 S CA 0.853 59.058 58.200 0.009 0.000 0.963 171 S CB 0.336 63.531 63.200 -0.009 0.000 0.827 171 S HN 0.244 nan 8.310 nan 0.000 0.481 172 D N 0.072 120.484 120.400 0.020 0.000 2.364 172 D HA 0.406 5.045 4.640 -0.000 0.000 0.251 172 D C -2.480 173.835 176.300 0.025 0.000 1.282 172 D CA -1.946 52.066 54.000 0.021 0.000 0.927 172 D CB 1.656 42.470 40.800 0.023 0.000 1.267 172 D HN 0.026 nan 8.370 nan 0.000 0.531 173 P HA -0.059 nan 4.420 nan 0.000 0.225 173 P C 0.774 178.086 177.300 0.021 0.000 1.148 173 P CA 0.856 63.969 63.100 0.022 0.000 0.779 173 P CB 0.467 32.178 31.700 0.018 0.000 0.780 174 Q N -1.283 118.529 119.800 0.019 0.000 2.319 174 Q HA 0.178 4.517 4.340 -0.000 0.000 0.202 174 Q C 0.402 176.415 176.000 0.022 0.000 0.896 174 Q CA -0.116 55.697 55.803 0.018 0.000 0.942 174 Q CB -0.498 28.248 28.738 0.013 0.000 1.083 174 Q HN 0.248 nan 8.270 nan 0.000 0.510 175 L N 1.537 122.777 121.223 0.027 0.000 2.660 175 L HA -0.046 4.294 4.340 -0.000 0.000 0.272 175 L C 0.389 177.278 176.870 0.031 0.000 1.194 175 L CA -0.458 54.403 54.840 0.034 0.000 0.945 175 L CB 0.069 42.154 42.059 0.043 0.000 1.212 175 L HN 0.168 nan 8.230 nan 0.000 0.490 176 A N 5.140 127.978 122.820 0.030 0.000 2.327 176 A HA 0.449 4.768 4.320 -0.000 0.000 0.255 176 A C 0.033 177.634 177.584 0.028 0.000 1.099 176 A CA -0.349 51.703 52.037 0.026 0.000 0.801 176 A CB 0.484 19.498 19.000 0.025 0.000 1.062 176 A HN 0.800 nan 8.150 nan 0.000 0.496 177 E N -0.579 119.633 120.200 0.021 0.000 2.369 177 E HA 0.721 5.071 4.350 -0.000 0.000 0.270 177 E C -0.344 176.261 176.600 0.009 0.000 0.909 177 E CA -0.763 55.644 56.400 0.012 0.000 0.775 177 E CB 2.095 31.799 29.700 0.008 0.000 1.270 177 E HN 1.033 nan 8.360 nan 0.000 0.445 178 G N 0.236 109.034 108.800 -0.003 0.000 2.673 178 G HA2 0.409 4.369 3.960 -0.000 0.000 0.292 178 G HA3 0.409 4.369 3.960 -0.000 0.000 0.292 178 G C -1.338 173.561 174.900 -0.002 0.000 1.450 178 G CA -0.768 44.337 45.100 0.009 0.000 0.837 178 G HN 0.379 nan 8.290 nan 0.000 0.505 179 V N 1.014 120.939 119.914 0.019 0.000 2.498 179 V HA 0.347 4.467 4.120 -0.000 0.000 0.279 179 V C -0.491 175.659 176.094 0.093 0.000 1.048 179 V CA -0.385 61.938 62.300 0.037 0.000 0.967 179 V CB 0.940 32.786 31.823 0.037 0.000 0.988 179 V HN 0.657 nan 8.190 nan 0.000 0.473 180 Y N 4.338 124.619 120.300 -0.031 0.000 2.328 180 Y HA 0.667 5.216 4.550 -0.000 0.000 0.337 180 Y C 0.249 176.174 175.900 0.041 0.000 1.008 180 Y CA -0.710 57.390 58.100 -0.001 0.000 1.129 180 Y CB 1.112 39.551 38.460 -0.034 0.000 1.185 180 Y HN 0.707 nan 8.280 nan 0.000 0.476 181 A N 4.655 127.234 122.820 -0.402 0.000 2.260 181 A HA 0.618 4.937 4.320 -0.000 0.000 0.308 181 A C 0.141 177.363 177.584 -0.602 0.000 1.254 181 A CA -0.125 51.725 52.037 -0.313 0.000 0.874 181 A CB -0.044 18.838 19.000 -0.196 0.000 1.153 181 A HN 1.048 nan 8.150 nan 0.000 0.527 182 G N 1.821 110.442 108.800 -0.298 0.000 2.319 182 G HA2 0.533 4.493 3.960 -0.000 0.000 0.308 182 G HA3 0.533 4.493 3.960 -0.000 0.000 0.308 182 G C -0.792 174.031 174.900 -0.128 0.000 1.117 182 G CA -0.181 44.817 45.100 -0.171 0.000 0.903 182 G HN 0.491 nan 8.290 nan 0.000 0.436 183 L N 3.666 124.831 121.223 -0.097 0.000 2.322 183 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 183 L C -1.102 175.763 176.870 -0.009 0.000 1.012 183 L CA -2.140 52.665 54.840 -0.059 0.000 0.815 183 L CB 2.390 44.397 42.059 -0.086 0.000 1.295 183 L HN 0.286 nan 8.230 nan 0.000 0.438 184 P HA -0.017 nan 4.420 nan 0.000 0.218 184 P C 0.692 178.024 177.300 0.053 0.000 1.149 184 P CA 1.248 64.386 63.100 0.063 0.000 0.817 184 P CB 0.179 31.922 31.700 0.070 0.000 0.785 185 G N 1.143 109.838 108.800 -0.176 0.000 2.598 185 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.269 185 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.269 185 G C -1.722 173.023 174.900 -0.258 0.000 1.289 185 G CA 0.421 45.290 45.100 -0.386 0.000 0.926 185 G HN 0.186 nan 8.290 nan 0.000 0.567 186 P HA 0.096 nan 4.420 nan 0.000 0.249 186 P C 0.671 177.572 177.300 -0.665 0.000 1.229 186 P CA 1.030 63.666 63.100 -0.772 0.000 0.788 186 P CB -0.263 30.848 31.700 -0.981 0.000 1.072 187 H N -0.896 117.951 119.070 -0.372 0.000 2.707 187 H HA 0.116 4.672 4.556 -0.000 0.000 0.359 187 H C -0.421 174.723 175.328 -0.306 0.000 1.113 187 H CA -0.327 55.534 56.048 -0.312 0.000 1.422 187 H CB -0.059 29.620 29.762 -0.137 0.000 1.443 187 H HN 0.016 nan 8.280 nan 0.000 0.591 188 Y N 0.587 120.896 120.300 0.015 0.000 2.289 188 Y HA 0.109 4.659 4.550 -0.001 0.000 0.332 188 Y C 0.791 176.738 175.900 0.078 0.000 1.324 188 Y CA -0.687 57.408 58.100 -0.009 0.000 1.478 188 Y CB 0.640 39.106 38.460 0.011 0.000 1.378 188 Y HN 0.623 nan 8.280 nan 0.000 0.558 189 E N 0.020 120.358 120.200 0.230 0.000 2.349 189 E HA 0.183 4.533 4.350 -0.000 0.000 0.262 189 E C -0.352 176.327 176.600 0.132 0.000 1.088 189 E CA -0.493 56.001 56.400 0.157 0.000 0.899 189 E CB 0.520 30.272 29.700 0.088 0.000 1.044 189 E HN 0.510 nan 8.360 nan 0.000 0.420 190 T N -0.857 113.758 114.554 0.102 0.000 2.898 190 T HA 0.150 4.500 4.350 -0.000 0.000 0.301 190 T C -1.869 172.857 174.700 0.043 0.000 1.049 190 T CA -1.547 60.590 62.100 0.061 0.000 1.095 190 T CB 0.922 69.815 68.868 0.041 0.000 0.976 190 T HN 0.125 nan 8.240 nan 0.000 0.539 191 P HA -0.080 nan 4.420 nan 0.000 0.217 191 P C 1.605 178.914 177.300 0.016 0.000 1.148 191 P CA 1.476 64.587 63.100 0.018 0.000 0.828 191 P CB -0.232 31.475 31.700 0.012 0.000 0.783 192 A N -0.158 122.672 122.820 0.017 0.000 1.898 192 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 192 A C 2.135 179.730 177.584 0.018 0.000 1.181 192 A CA 1.613 53.659 52.037 0.015 0.000 0.620 192 A CB -1.209 17.799 19.000 0.013 0.000 0.819 192 A HN 0.161 nan 8.150 nan 0.000 0.442 193 E N -0.444 119.772 120.200 0.026 0.000 2.118 193 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 193 E C 1.732 178.343 176.600 0.018 0.000 0.992 193 E CA 1.103 57.520 56.400 0.028 0.000 0.804 193 E CB -0.152 29.576 29.700 0.047 0.000 0.741 193 E HN 0.509 nan 8.360 nan 0.000 0.458 194 I N 0.722 121.303 120.570 0.018 0.000 2.353 194 I HA -0.166 4.003 4.170 -0.000 0.000 0.248 194 I C 2.125 178.245 176.117 0.005 0.000 1.119 194 I CA 1.253 62.558 61.300 0.009 0.000 1.417 194 I CB -0.715 37.291 38.000 0.010 0.000 1.078 194 I HN 0.082 nan 8.210 nan 0.000 0.421 195 R N -0.047 120.457 120.500 0.007 0.000 2.092 195 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 195 R C 2.246 178.549 176.300 0.006 0.000 1.119 195 R CA 1.206 57.310 56.100 0.006 0.000 0.970 195 R CB -0.378 29.926 30.300 0.006 0.000 0.864 195 R HN 0.328 nan 8.270 nan 0.000 0.440 196 M N 1.013 120.618 119.600 0.007 0.000 2.080 196 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 196 M C 1.938 178.241 176.300 0.004 0.000 1.068 196 M CA 1.775 57.079 55.300 0.007 0.000 1.109 196 M CB -0.064 32.542 32.600 0.010 0.000 1.342 196 M HN 0.145 nan 8.290 nan 0.000 0.405 197 L N -0.197 121.026 121.223 0.000 0.000 2.083 197 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 197 L C 2.514 179.381 176.870 -0.005 0.000 1.083 197 L CA 1.481 56.316 54.840 -0.008 0.000 0.752 197 L CB -0.769 41.278 42.059 -0.020 0.000 0.899 197 L HN 0.500 nan 8.230 nan 0.000 0.433 198 Q N -0.656 119.143 119.800 -0.002 0.000 2.046 198 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 198 Q C 2.152 178.154 176.000 0.004 0.000 0.975 198 Q CA 2.007 57.810 55.803 0.001 0.000 0.836 198 Q CB -0.177 28.562 28.738 0.002 0.000 0.896 198 Q HN 0.435 nan 8.270 nan 0.000 0.428 199 T N 1.602 116.159 114.554 0.005 0.000 2.803 199 T HA -0.122 4.227 4.350 -0.000 0.000 0.269 199 T C 1.679 176.383 174.700 0.007 0.000 1.052 199 T CA 0.945 63.049 62.100 0.006 0.000 1.136 199 T CB -0.138 68.733 68.868 0.006 0.000 0.864 199 T HN 0.192 nan 8.240 nan 0.000 0.467 200 L N 0.067 121.295 121.223 0.007 0.000 2.478 200 L HA 0.238 4.578 4.340 -0.000 0.000 0.223 200 L C 1.951 178.828 176.870 0.012 0.000 1.140 200 L CA 0.582 55.428 54.840 0.010 0.000 0.842 200 L CB -0.332 41.732 42.059 0.009 0.000 0.953 200 L HN 0.499 nan 8.230 nan 0.000 0.452 201 G N -0.333 108.473 108.800 0.010 0.000 2.143 201 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.175 201 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.175 201 G C 0.184 175.092 174.900 0.013 0.000 1.004 201 G CA -0.219 44.888 45.100 0.013 0.000 0.671 201 G HN 0.432 nan 8.290 nan 0.000 0.512 202 A N -0.075 122.747 122.820 0.004 0.000 2.327 202 A HA 0.681 5.001 4.320 -0.000 0.000 0.283 202 A C 0.833 178.417 177.584 0.001 0.000 1.127 202 A CA 0.334 52.369 52.037 -0.003 0.000 0.810 202 A CB 0.596 19.576 19.000 -0.033 0.000 1.066 202 A HN 0.119 nan 8.150 nan 0.000 0.492 203 D N 0.701 121.108 120.400 0.011 0.000 2.423 203 D HA 0.228 4.868 4.640 -0.000 0.000 0.212 203 D C -0.139 176.175 176.300 0.024 0.000 1.060 203 D CA 0.830 54.841 54.000 0.018 0.000 0.872 203 D CB 0.408 41.224 40.800 0.027 0.000 1.012 203 D HN 0.455 nan 8.370 nan 0.000 0.503 204 L N 0.409 121.645 121.223 0.021 0.000 2.409 204 L HA 0.526 4.865 4.340 -0.000 0.000 0.262 204 L C -1.034 175.759 176.870 -0.128 0.000 0.992 204 L CA -0.973 53.888 54.840 0.034 0.000 0.817 204 L CB 3.473 45.648 42.059 0.192 0.000 1.350 204 L HN -0.331 nan 8.230 nan 0.000 0.411 205 V N 1.025 120.849 119.914 -0.150 0.000 2.638 205 V HA 0.985 5.104 4.120 -0.000 0.000 0.306 205 V C -0.396 175.552 176.094 -0.242 0.000 1.052 205 V CA 0.304 62.426 62.300 -0.296 0.000 0.885 205 V CB 1.646 33.393 31.823 -0.127 0.000 0.999 205 V HN 0.871 nan 8.190 nan 0.000 0.424 206 G N 4.595 113.117 108.800 -0.463 0.000 2.870 206 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 206 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 206 G C -0.624 174.313 174.900 0.062 0.000 1.324 206 G CA -0.514 44.597 45.100 0.019 0.000 0.808 206 G HN 0.654 nan 8.290 nan 0.000 0.535 207 M N 0.952 120.706 119.600 0.256 0.000 2.504 207 M HA 0.297 4.777 4.480 -0.000 0.000 0.370 207 M C 0.420 176.909 176.300 0.315 0.000 1.110 207 M CA -0.221 55.224 55.300 0.241 0.000 0.938 207 M CB 0.996 33.762 32.600 0.276 0.000 1.460 207 M HN 0.575 nan 8.290 nan 0.000 0.535 208 S N -2.404 113.501 115.700 0.340 0.000 3.359 208 S HA 0.636 5.106 4.470 -0.000 0.000 0.323 208 S C 0.657 175.341 174.600 0.139 0.000 1.143 208 S CA 0.279 58.618 58.200 0.232 0.000 0.989 208 S CB 1.706 65.035 63.200 0.215 0.000 1.375 208 S HN 0.195 nan 8.310 nan 0.000 0.728 209 T N 0.129 114.693 114.554 0.017 0.000 12.057 209 T HA -0.286 4.063 4.350 -0.000 0.000 0.412 209 T C 1.523 176.191 174.700 -0.053 0.000 1.495 209 T CA 2.543 64.603 62.100 -0.068 0.000 2.454 209 T CB -2.588 66.095 68.868 -0.309 0.000 2.808 209 T HN 1.698 nan 8.240 nan 0.000 0.847 210 V N 0.148 119.972 119.914 -0.149 0.000 2.358 210 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 210 V C 2.020 177.954 176.094 -0.268 0.000 1.047 210 V CA 2.627 64.672 62.300 -0.426 0.000 1.035 210 V CB -1.026 30.338 31.823 -0.765 0.000 0.658 210 V HN 0.791 nan 8.190 nan 0.000 0.452 211 H N 0.777 119.813 119.070 -0.057 0.000 2.353 211 H HA -0.069 4.487 4.556 -0.001 0.000 0.300 211 H C 2.410 177.712 175.328 -0.044 0.000 1.090 211 H CA 1.952 57.977 56.048 -0.039 0.000 1.327 211 H CB -0.059 29.680 29.762 -0.038 0.000 1.383 211 H HN 0.446 nan 8.280 nan 0.000 0.508 212 E N -0.073 120.155 120.200 0.047 0.000 2.110 212 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 212 E C 2.251 178.830 176.600 -0.034 0.000 0.988 212 E CA 1.625 58.016 56.400 -0.015 0.000 0.804 212 E CB -0.102 29.572 29.700 -0.044 0.000 0.745 212 E HN 0.348 nan 8.360 nan 0.000 0.458 213 T N 0.716 115.259 114.554 -0.019 0.000 2.708 213 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 213 T C 1.907 176.576 174.700 -0.052 0.000 1.037 213 T CA 1.112 63.169 62.100 -0.072 0.000 1.146 213 T CB -0.276 68.568 68.868 -0.039 0.000 0.865 213 T HN 0.097 nan 8.240 nan 0.000 0.435 214 I N 1.447 122.040 120.570 0.038 0.000 2.163 214 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 214 I C 2.941 179.051 176.117 -0.011 0.000 1.085 214 I CA 1.254 62.576 61.300 0.037 0.000 1.347 214 I CB -0.577 37.480 38.000 0.095 0.000 1.044 214 I HN 0.198 nan 8.210 nan 0.000 0.408 215 A N 0.894 123.704 122.820 -0.017 0.000 1.865 215 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 215 A C 2.590 180.127 177.584 -0.079 0.000 1.191 215 A CA 2.086 54.091 52.037 -0.054 0.000 0.623 215 A CB -1.014 17.948 19.000 -0.064 0.000 0.826 215 A HN 0.439 nan 8.150 nan 0.000 0.444 216 A N -0.202 122.566 122.820 -0.086 0.000 1.859 216 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 216 A C 2.265 179.787 177.584 -0.104 0.000 1.198 216 A CA 1.842 53.818 52.037 -0.102 0.000 0.629 216 A CB -0.604 18.326 19.000 -0.116 0.000 0.830 216 A HN 0.478 nan 8.150 nan 0.000 0.446 217 R N -0.687 119.750 120.500 -0.106 0.000 2.091 217 R HA -0.125 4.214 4.340 -0.000 0.000 0.238 217 R C 2.461 178.708 176.300 -0.089 0.000 1.136 217 R CA 1.416 57.457 56.100 -0.098 0.000 0.959 217 R CB -1.021 29.222 30.300 -0.096 0.000 0.856 217 R HN 0.561 nan 8.270 nan 0.000 0.437 218 A N 1.239 124.007 122.820 -0.087 0.000 1.940 218 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 218 A C 2.175 179.689 177.584 -0.117 0.000 1.176 218 A CA 1.746 53.716 52.037 -0.111 0.000 0.631 218 A CB -0.368 18.574 19.000 -0.097 0.000 0.814 218 A HN 0.368 nan 8.150 nan 0.000 0.446 219 A N -1.855 120.904 122.820 -0.102 0.000 2.238 219 A HA 0.419 4.739 4.320 -0.000 0.000 0.208 219 A C 1.707 179.237 177.584 -0.089 0.000 1.177 219 A CA 1.129 53.108 52.037 -0.097 0.000 0.804 219 A CB -0.969 17.972 19.000 -0.097 0.000 0.823 219 A HN 1.904 nan 8.150 nan 0.000 0.482 220 G N -2.111 106.634 108.800 -0.091 0.000 2.136 220 G HA2 0.108 4.067 3.960 -0.000 0.000 0.242 220 G HA3 0.108 4.067 3.960 -0.000 0.000 0.242 220 G C 0.293 175.146 174.900 -0.079 0.000 0.989 220 G CA 0.347 45.400 45.100 -0.080 0.000 0.682 220 G HN 1.588 nan 8.290 nan 0.000 0.522 221 A N -0.394 122.372 122.820 -0.090 0.000 2.306 221 A HA 0.789 5.109 4.320 -0.000 0.000 0.330 221 A C 0.266 177.781 177.584 -0.116 0.000 1.146 221 A CA -0.377 51.602 52.037 -0.096 0.000 0.827 221 A CB 0.835 19.778 19.000 -0.095 0.000 1.178 221 A HN 0.425 nan 8.150 nan 0.000 0.490 222 E N -0.084 120.037 120.200 -0.131 0.000 2.349 222 E HA 0.455 4.805 4.350 -0.000 0.000 0.265 222 E C -1.082 175.418 176.600 -0.167 0.000 1.064 222 E CA -0.350 55.956 56.400 -0.157 0.000 0.886 222 E CB 1.423 31.015 29.700 -0.180 0.000 1.036 222 E HN 0.309 nan 8.360 nan 0.000 0.413 223 V N 3.145 122.959 119.914 -0.167 0.000 2.483 223 V HA 0.222 4.342 4.120 -0.000 0.000 0.297 223 V C -0.947 175.124 176.094 -0.038 0.000 1.027 223 V CA -0.778 61.440 62.300 -0.136 0.000 0.855 223 V CB 1.544 33.210 31.823 -0.262 0.000 0.995 223 V HN 0.430 nan 8.190 nan 0.000 0.424 224 L N 4.882 126.112 121.223 0.011 0.000 2.280 224 L HA 0.862 5.202 4.340 -0.000 0.000 0.287 224 L C 0.525 177.475 176.870 0.134 0.000 1.023 224 L CA 0.344 55.251 54.840 0.112 0.000 0.819 224 L CB 1.175 43.336 42.059 0.170 0.000 1.212 224 L HN 0.707 nan 8.230 nan 0.000 0.420 225 G N 4.567 113.489 108.800 0.202 0.000 2.348 225 G HA2 0.580 4.540 3.960 -0.000 0.000 0.312 225 G HA3 0.580 4.540 3.960 -0.000 0.000 0.312 225 G C -1.412 173.465 174.900 -0.039 0.000 1.126 225 G CA -0.396 44.739 45.100 0.057 0.000 0.865 225 G HN 0.484 nan 8.290 nan 0.000 0.474 226 V N 1.628 121.488 119.914 -0.091 0.000 2.482 226 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 226 V C 0.071 176.170 176.094 0.009 0.000 1.026 226 V CA -0.878 61.413 62.300 -0.015 0.000 0.856 226 V CB 1.516 33.372 31.823 0.055 0.000 1.001 226 V HN 0.717 nan 8.190 nan 0.000 0.424 227 S N 4.676 120.428 115.700 0.087 0.000 2.513 227 S HA 0.538 5.007 4.470 -0.000 0.000 0.276 227 S C -0.295 174.510 174.600 0.341 0.000 1.254 227 S CA -0.332 57.992 58.200 0.206 0.000 1.053 227 S CB 1.143 64.452 63.200 0.183 0.000 0.958 227 S HN 0.618 nan 8.310 nan 0.000 0.491 228 L N 5.992 127.508 121.223 0.489 0.000 2.283 228 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 228 L C -0.535 176.429 176.870 0.155 0.000 1.073 228 L CA -0.138 54.844 54.840 0.237 0.000 0.822 228 L CB 0.386 42.449 42.059 0.007 0.000 1.186 228 L HN 0.412 nan 8.230 nan 0.000 0.436 229 V N 5.404 125.377 119.914 0.097 0.000 2.434 229 V HA 0.036 4.156 4.120 -0.000 0.000 0.281 229 V C 1.454 177.564 176.094 0.027 0.000 1.005 229 V CA 0.899 63.241 62.300 0.069 0.000 1.089 229 V CB 0.062 31.913 31.823 0.047 0.000 0.978 229 V HN 0.997 nan 8.190 nan 0.000 0.474 230 T N 0.624 115.197 114.554 0.031 0.000 3.022 230 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 230 T C 0.466 175.146 174.700 -0.033 0.000 1.060 230 T CA 0.050 62.145 62.100 -0.008 0.000 1.013 230 T CB -0.041 68.829 68.868 0.004 0.000 0.982 230 T HN 0.745 nan 8.240 nan 0.000 0.508 231 N N 0.461 119.144 118.700 -0.027 0.000 3.171 231 N HA 0.205 4.944 4.740 -0.000 0.000 0.239 231 N C -1.623 173.868 175.510 -0.031 0.000 1.275 231 N CA -0.810 52.210 53.050 -0.050 0.000 0.920 231 N CB 0.862 39.290 38.487 -0.099 0.000 1.554 231 N HN 0.102 nan 8.380 nan 0.000 0.504 232 L N 0.898 122.101 121.223 -0.033 0.000 2.371 232 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 232 L C 1.355 178.206 176.870 -0.031 0.000 1.124 232 L CA -0.737 54.090 54.840 -0.022 0.000 0.816 232 L CB 0.784 42.832 42.059 -0.019 0.000 1.129 232 L HN 0.804 nan 8.230 nan 0.000 0.448 233 A N 2.498 125.307 122.820 -0.018 0.000 2.448 233 A HA 0.447 4.767 4.320 -0.000 0.000 0.239 233 A C 0.566 178.138 177.584 -0.021 0.000 1.080 233 A CA 0.004 52.031 52.037 -0.018 0.000 0.779 233 A CB 0.153 19.149 19.000 -0.006 0.000 1.026 233 A HN 0.857 nan 8.150 nan 0.000 0.499 234 A N 0.160 122.971 122.820 -0.016 0.000 2.565 234 A HA 0.449 4.769 4.320 -0.000 0.000 0.237 234 A C 1.767 179.349 177.584 -0.002 0.000 1.053 234 A CA 1.052 53.084 52.037 -0.010 0.000 0.755 234 A CB -0.946 18.064 19.000 0.018 0.000 0.980 234 A HN 2.791 nan 8.150 nan 0.000 0.506 235 G N 1.477 110.273 108.800 -0.006 0.000 2.267 235 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 235 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 235 G C 0.977 175.874 174.900 -0.005 0.000 0.998 235 G CA 0.633 45.731 45.100 -0.003 0.000 0.620 235 G HN 0.735 nan 8.290 nan 0.000 0.529 236 I N 1.263 121.829 120.570 -0.008 0.000 2.179 236 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 236 I C 2.943 179.055 176.117 -0.009 0.000 1.088 236 I CA 2.498 63.794 61.300 -0.007 0.000 1.357 236 I CB -0.414 37.581 38.000 -0.008 0.000 1.051 236 I HN 0.529 nan 8.210 nan 0.000 0.409 237 T N -3.553 110.993 114.554 -0.013 0.000 3.000 237 T HA 0.362 4.711 4.350 -0.000 0.000 0.248 237 T C 1.526 176.218 174.700 -0.014 0.000 1.034 237 T CA 0.623 62.715 62.100 -0.014 0.000 1.060 237 T CB 1.055 69.913 68.868 -0.017 0.000 0.983 237 T HN 0.484 nan 8.240 nan 0.000 0.482 238 G N 1.594 110.384 108.800 -0.015 0.000 2.232 238 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 238 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 238 G C -0.043 174.846 174.900 -0.019 0.000 0.996 238 G CA 0.164 45.256 45.100 -0.014 0.000 0.626 238 G HN 0.942 nan 8.290 nan 0.000 0.509 239 E N 3.022 123.207 120.200 -0.025 0.000 2.480 239 E HA 0.379 4.728 4.350 -0.000 0.000 0.258 239 E C -1.540 175.034 176.600 -0.045 0.000 0.984 239 E CA -0.916 55.464 56.400 -0.033 0.000 0.930 239 E CB 0.481 30.159 29.700 -0.037 0.000 0.936 239 E HN 0.309 nan 8.360 nan 0.000 0.466 240 P HA 0.029 nan 4.420 nan 0.000 0.271 240 P C -0.600 176.648 177.300 -0.087 0.000 1.216 240 P CA 0.101 63.174 63.100 -0.045 0.000 0.776 240 P CB 0.563 32.249 31.700 -0.024 0.000 0.881 241 L N 1.988 123.129 121.223 -0.136 0.000 2.350 241 L HA 0.488 4.827 4.340 -0.000 0.000 0.275 241 L C 0.954 177.685 176.870 -0.232 0.000 1.099 241 L CA -0.193 54.467 54.840 -0.299 0.000 0.808 241 L CB 1.117 42.822 42.059 -0.591 0.000 1.149 241 L HN 0.551 nan 8.230 nan 0.000 0.442 242 S N -0.792 114.772 115.700 -0.226 0.000 2.541 242 S HA 0.233 4.703 4.470 -0.000 0.000 0.271 242 S C 0.306 174.941 174.600 0.059 0.000 1.133 242 S CA -0.719 57.476 58.200 -0.007 0.000 0.876 242 S CB 1.584 64.802 63.200 0.030 0.000 1.105 242 S HN 0.714 nan 8.310 nan 0.000 0.470 243 H N 2.731 121.915 119.070 0.190 0.000 2.421 243 H HA 0.136 4.691 4.556 -0.001 0.000 0.298 243 H C 2.051 177.437 175.328 0.096 0.000 1.087 243 H CA 2.577 58.743 56.048 0.197 0.000 1.330 243 H CB -0.279 29.584 29.762 0.168 0.000 1.388 243 H HN 0.801 nan 8.280 nan 0.000 0.526 244 A N 0.554 123.411 122.820 0.062 0.000 1.929 244 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 244 A C 2.317 179.872 177.584 -0.048 0.000 1.176 244 A CA 1.458 53.495 52.037 -0.001 0.000 0.628 244 A CB -0.508 18.517 19.000 0.041 0.000 0.816 244 A HN 0.708 nan 8.150 nan 0.000 0.444 245 E N 0.402 120.575 120.200 -0.045 0.000 2.077 245 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 245 E C 1.816 178.366 176.600 -0.084 0.000 0.989 245 E CA 1.757 58.119 56.400 -0.063 0.000 0.800 245 E CB -0.270 29.387 29.700 -0.071 0.000 0.746 245 E HN 0.298 nan 8.360 nan 0.000 0.452 246 V N 1.816 121.666 119.914 -0.106 0.000 2.287 246 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 246 V C 2.669 178.692 176.094 -0.117 0.000 1.053 246 V CA 1.753 63.994 62.300 -0.099 0.000 1.027 246 V CB -0.551 31.226 31.823 -0.077 0.000 0.646 246 V HN 0.312 nan 8.190 nan 0.000 0.447 247 L N -0.001 121.110 121.223 -0.186 0.000 2.046 247 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 247 L C 2.730 179.555 176.870 -0.075 0.000 1.077 247 L CA 1.651 56.418 54.840 -0.121 0.000 0.747 247 L CB -0.836 41.150 42.059 -0.122 0.000 0.896 247 L HN 0.369 nan 8.230 nan 0.000 0.432 248 A N -0.031 122.747 122.820 -0.070 0.000 1.898 248 A HA -0.120 4.199 4.320 -0.000 0.000 0.216 248 A C 2.544 180.088 177.584 -0.067 0.000 1.181 248 A CA 1.590 53.594 52.037 -0.055 0.000 0.620 248 A CB -0.653 18.321 19.000 -0.043 0.000 0.819 248 A HN 0.392 nan 8.150 nan 0.000 0.442 249 A N -0.328 122.448 122.820 -0.075 0.000 1.877 249 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 249 A C 2.441 179.952 177.584 -0.122 0.000 1.186 249 A CA 2.011 53.997 52.037 -0.085 0.000 0.620 249 A CB -1.474 17.481 19.000 -0.075 0.000 0.822 249 A HN 0.743 nan 8.150 nan 0.000 0.443 250 G N -0.499 108.223 108.800 -0.131 0.000 2.440 250 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.218 250 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.218 250 G C 1.774 176.563 174.900 -0.185 0.000 1.154 250 G CA 1.661 46.637 45.100 -0.207 0.000 0.767 250 G HN 0.836 nan 8.290 nan 0.000 0.552 251 A N 1.353 124.110 122.820 -0.106 0.000 1.873 251 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 251 A C 2.838 180.371 177.584 -0.085 0.000 1.193 251 A CA 2.605 54.596 52.037 -0.076 0.000 0.629 251 A CB -0.974 17.998 19.000 -0.045 0.000 0.826 251 A HN 0.951 nan 8.150 nan 0.000 0.447 252 A N -1.497 121.271 122.820 -0.086 0.000 2.019 252 A HA 0.008 4.327 4.320 -0.000 0.000 0.219 252 A C 2.186 179.712 177.584 -0.097 0.000 1.164 252 A CA 1.974 53.965 52.037 -0.077 0.000 0.644 252 A CB -0.413 18.546 19.000 -0.068 0.000 0.805 252 A HN 0.425 nan 8.150 nan 0.000 0.449 253 S N -1.678 113.936 115.700 -0.144 0.000 2.539 253 S HA 0.413 4.883 4.470 -0.000 0.000 0.221 253 S C 1.841 176.303 174.600 -0.231 0.000 0.987 253 S CA 0.345 58.434 58.200 -0.184 0.000 0.929 253 S CB 0.249 63.312 63.200 -0.228 0.000 0.832 253 S HN 0.712 nan 8.310 nan 0.000 0.492 254 A N 1.147 123.848 122.820 -0.199 0.000 1.898 254 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 254 A C 2.195 179.714 177.584 -0.108 0.000 1.181 254 A CA 2.095 54.019 52.037 -0.188 0.000 0.620 254 A CB -1.283 17.649 19.000 -0.113 0.000 0.819 254 A HN 0.425 nan 8.150 nan 0.000 0.442 255 T N -0.910 113.600 114.554 -0.073 0.000 2.720 255 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 255 T C 2.113 176.787 174.700 -0.043 0.000 1.037 255 T CA 1.879 63.955 62.100 -0.041 0.000 1.144 255 T CB -0.259 68.590 68.868 -0.031 0.000 0.864 255 T HN 0.549 nan 8.240 nan 0.000 0.444 256 R N -0.468 119.991 120.500 -0.069 0.000 2.090 256 R HA 0.068 4.408 4.340 -0.000 0.000 0.228 256 R C 2.574 178.840 176.300 -0.057 0.000 1.110 256 R CA 1.144 57.209 56.100 -0.059 0.000 0.973 256 R CB -0.176 30.081 30.300 -0.072 0.000 0.869 256 R HN 0.350 nan 8.270 nan 0.000 0.440 257 M N -0.510 119.016 119.600 -0.124 0.000 2.099 257 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 257 M C 2.329 178.679 176.300 0.083 0.000 1.067 257 M CA 1.558 56.782 55.300 -0.127 0.000 1.124 257 M CB -1.330 30.893 32.600 -0.629 0.000 1.353 257 M HN 0.259 nan 8.290 nan 0.000 0.410 258 G N -0.127 108.711 108.800 0.063 0.000 2.446 258 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 258 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 258 G C 1.636 176.576 174.900 0.065 0.000 1.168 258 G CA 1.440 46.600 45.100 0.100 0.000 0.771 258 G HN 0.548 nan 8.290 nan 0.000 0.551 259 A N 0.265 123.104 122.820 0.032 0.000 1.898 259 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 259 A C 2.350 179.944 177.584 0.016 0.000 1.181 259 A CA 1.675 53.722 52.037 0.017 0.000 0.620 259 A CB -0.473 18.530 19.000 0.004 0.000 0.819 259 A HN 0.433 nan 8.150 nan 0.000 0.442 260 L N 0.064 121.304 121.223 0.027 0.000 1.971 260 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 260 L C 2.330 179.217 176.870 0.028 0.000 1.072 260 L CA 1.983 56.843 54.840 0.033 0.000 0.758 260 L CB -0.736 41.360 42.059 0.062 0.000 0.889 260 L HN 0.420 nan 8.230 nan 0.000 0.433 261 L N -0.846 120.420 121.223 0.072 0.000 2.083 261 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 261 L C 2.637 179.483 176.870 -0.041 0.000 1.083 261 L CA 1.172 56.032 54.840 0.033 0.000 0.752 261 L CB -0.931 41.193 42.059 0.107 0.000 0.899 261 L HN 0.422 nan 8.230 nan 0.000 0.433 262 A N -0.022 122.793 122.820 -0.008 0.000 1.877 262 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 262 A C 1.964 179.514 177.584 -0.056 0.000 1.186 262 A CA 2.147 54.171 52.037 -0.022 0.000 0.620 262 A CB -0.714 18.290 19.000 0.006 0.000 0.822 262 A HN 0.418 nan 8.150 nan 0.000 0.443 263 D N -0.815 119.556 120.400 -0.049 0.000 2.123 263 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 263 D C 1.807 178.031 176.300 -0.126 0.000 0.992 263 D CA 1.576 55.540 54.000 -0.059 0.000 0.833 263 D CB -0.003 40.777 40.800 -0.033 0.000 0.954 263 D HN 0.142 nan 8.370 nan 0.000 0.455 264 V N 0.357 120.161 119.914 -0.183 0.000 2.307 264 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 264 V C 2.402 178.014 176.094 -0.804 0.000 1.045 264 V CA 1.254 63.347 62.300 -0.346 0.000 1.024 264 V CB -0.378 31.295 31.823 -0.249 0.000 0.651 264 V HN 0.312 nan 8.190 nan 0.000 0.449 265 I N 0.656 120.794 120.570 -0.721 0.000 2.361 265 I HA -0.218 3.951 4.170 -0.000 0.000 0.251 265 I C 2.557 178.453 176.117 -0.368 0.000 1.133 265 I CA 1.428 62.229 61.300 -0.831 0.000 1.413 265 I CB -0.520 37.285 38.000 -0.323 0.000 1.073 265 I HN 0.281 nan 8.210 nan 0.000 0.424 266 A N 0.679 123.428 122.820 -0.117 0.000 2.067 266 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 266 A C 2.332 179.979 177.584 0.105 0.000 1.158 266 A CA 1.082 53.174 52.037 0.092 0.000 0.661 266 A CB -0.438 18.580 19.000 0.029 0.000 0.801 266 A HN 0.334 nan 8.150 nan 0.000 0.452 267 R N -1.488 118.994 120.500 -0.028 0.000 2.193 267 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 267 R C 0.021 176.473 176.300 0.252 0.000 1.055 267 R CA -0.029 56.111 56.100 0.067 0.000 0.995 267 R CB -0.185 30.126 30.300 0.018 0.000 0.893 267 R HN 0.427 nan 8.270 nan 0.000 0.459 268 F N 0.000 120.021 119.950 0.118 0.000 2.286 268 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 268 F CA 0.000 58.048 58.000 0.080 0.000 1.383 268 F CB 0.000 38.909 39.000 -0.152 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574