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 1x1o_1_C DATA FIRST_RESID 10 DATA SEQUENCE WQGGLEEALR AWLREDLGQG DLTSLLVVPE DLEGEAVILA KEGGVLAGLW DATA SEQUENCE VAERVFALAD PRTAFTPLVA EGARVAEGTE VARVRGPLRG ILAGERLALN DATA SEQUENCE LLQRLSGIAT LTRAYVEALA GTKAQILDTR KTTPGLRALE KYAVRVGGGR DATA SEQUENCE NHRYGLFDGI LLKENHVRAA GGVGEAVRRA KARAPHYLKV EVEVRSLEEL DATA SEQUENCE EEALEAGADL ILLDNFPLEA LREAVRRVGG RVPLEASGNM TLERAKAAAE DATA SEQUENCE AGVDYVSVGA LTHSAKALDL SLLVVRP 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 10 W HA 0.000 nan 4.660 nan 0.000 0.303 10 W C 0.000 176.534 176.519 0.025 0.000 1.175 10 W CA 0.000 57.393 57.345 0.080 0.000 1.226 10 W CB 0.000 29.541 29.460 0.134 0.000 1.126 11 Q N 1.013 120.784 119.800 -0.047 0.000 2.576 11 Q HA -0.004 4.336 4.340 -0.000 0.000 0.218 11 Q C 1.124 177.279 176.000 0.258 0.000 0.983 11 Q CA 1.724 57.557 55.803 0.050 0.000 0.920 11 Q CB -0.195 28.476 28.738 -0.111 0.000 0.973 11 Q HN 0.559 nan 8.270 nan 0.000 0.528 12 G N 0.454 109.571 108.800 0.528 0.000 3.314 12 G HA2 0.347 4.307 3.960 -0.000 0.000 0.238 12 G HA3 0.347 4.307 3.960 -0.000 0.000 0.238 12 G C 0.787 175.763 174.900 0.127 0.000 1.184 12 G CA -0.103 45.162 45.100 0.275 0.000 0.806 12 G HN 0.579 nan 8.290 nan 0.000 0.536 13 G N -0.196 108.667 108.800 0.105 0.000 2.160 13 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 13 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 13 G C 1.001 175.886 174.900 -0.026 0.000 1.022 13 G CA 0.465 45.576 45.100 0.019 0.000 0.741 13 G HN 0.654 nan 8.290 nan 0.000 0.508 14 L N 0.618 121.861 121.223 0.034 0.000 2.083 14 L HA 0.143 4.482 4.340 -0.000 0.000 0.209 14 L C 2.417 179.213 176.870 -0.122 0.000 1.083 14 L CA 2.974 57.793 54.840 -0.034 0.000 0.752 14 L CB -0.325 41.795 42.059 0.102 0.000 0.899 14 L HN 0.533 nan 8.230 nan 0.000 0.433 15 E N -0.373 119.793 120.200 -0.056 0.000 2.058 15 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 15 E C 1.903 178.415 176.600 -0.147 0.000 0.997 15 E CA 1.794 58.146 56.400 -0.079 0.000 0.801 15 E CB -0.039 29.641 29.700 -0.035 0.000 0.746 15 E HN 0.613 nan 8.360 nan 0.000 0.450 16 E N 0.338 120.449 120.200 -0.149 0.000 2.110 16 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 16 E C 1.795 178.202 176.600 -0.321 0.000 0.988 16 E CA 1.238 57.530 56.400 -0.180 0.000 0.804 16 E CB -0.229 29.391 29.700 -0.134 0.000 0.745 16 E HN 0.410 nan 8.360 nan 0.000 0.458 17 A N 0.649 123.190 122.820 -0.466 0.000 1.873 17 A HA -0.132 4.187 4.320 -0.000 0.000 0.215 17 A C 2.180 179.047 177.584 -1.195 0.000 1.186 17 A CA 1.076 52.536 52.037 -0.962 0.000 0.616 17 A CB -0.682 17.657 19.000 -1.101 0.000 0.823 17 A HN 0.181 nan 8.150 nan 0.000 0.442 18 L N -1.050 119.761 121.223 -0.686 0.000 2.042 18 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 18 L C 2.897 179.656 176.870 -0.184 0.000 1.076 18 L CA 1.615 56.270 54.840 -0.308 0.000 0.749 18 L CB -0.558 41.409 42.059 -0.153 0.000 0.893 18 L HN 0.373 nan 8.230 nan 0.000 0.432 19 R N -0.095 120.287 120.500 -0.196 0.000 2.081 19 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 19 R C 2.449 178.688 176.300 -0.101 0.000 1.131 19 R CA 1.401 57.433 56.100 -0.113 0.000 0.960 19 R CB -0.485 29.754 30.300 -0.101 0.000 0.856 19 R HN 0.366 nan 8.270 nan 0.000 0.436 20 A N 0.464 123.169 122.820 -0.192 0.000 1.933 20 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 20 A C 1.573 179.176 177.584 0.032 0.000 1.175 20 A CA 0.995 52.957 52.037 -0.125 0.000 0.628 20 A CB -0.611 18.260 19.000 -0.215 0.000 0.814 20 A HN 0.390 nan 8.150 nan 0.000 0.444 21 W N -0.947 120.332 121.300 -0.035 0.000 2.436 21 W HA 0.032 4.691 4.660 -0.000 0.000 0.284 21 W C 1.848 178.340 176.519 -0.045 0.000 1.225 21 W CA 0.538 57.858 57.345 -0.042 0.000 1.271 21 W CB -1.125 28.302 29.460 -0.055 0.000 1.114 21 W HN 0.353 nan 8.180 nan 0.000 0.559 22 L N 0.911 122.226 121.223 0.154 0.000 2.109 22 L HA -0.072 4.267 4.340 -0.000 0.000 0.207 22 L C 2.445 179.348 176.870 0.055 0.000 1.086 22 L CA 1.763 56.646 54.840 0.072 0.000 0.760 22 L CB -0.672 41.402 42.059 0.025 0.000 0.910 22 L HN -0.160 nan 8.230 nan 0.000 0.437 23 R N -0.708 119.822 120.500 0.049 0.000 2.115 23 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 23 R C 2.103 178.432 176.300 0.048 0.000 1.111 23 R CA 1.170 57.292 56.100 0.037 0.000 0.976 23 R CB -0.338 29.975 30.300 0.021 0.000 0.870 23 R HN 0.495 nan 8.270 nan 0.000 0.445 24 E N 0.867 121.113 120.200 0.077 0.000 2.160 24 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 24 E C 1.060 177.686 176.600 0.045 0.000 0.991 24 E CA 1.669 58.112 56.400 0.072 0.000 0.810 24 E CB 0.091 29.857 29.700 0.111 0.000 0.742 24 E HN 0.175 nan 8.360 nan 0.000 0.466 25 D N -0.735 119.692 120.400 0.044 0.000 2.323 25 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 25 D C 1.990 178.304 176.300 0.023 0.000 0.973 25 D CA 0.428 54.444 54.000 0.026 0.000 0.890 25 D CB 0.155 40.967 40.800 0.021 0.000 1.011 25 D HN 0.189 nan 8.370 nan 0.000 0.499 26 L N -0.409 120.830 121.223 0.026 0.000 2.162 26 L HA 0.253 4.593 4.340 -0.000 0.000 0.205 26 L C 1.867 178.749 176.870 0.020 0.000 1.086 26 L CA 0.455 55.309 54.840 0.023 0.000 0.778 26 L CB -0.842 41.231 42.059 0.024 0.000 0.928 26 L HN 0.202 nan 8.230 nan 0.000 0.446 27 G N 0.523 109.335 108.800 0.020 0.000 2.634 27 G HA2 -0.501 3.459 3.960 -0.000 0.000 0.309 27 G HA3 -0.501 3.459 3.960 -0.000 0.000 0.309 27 G C 0.753 175.662 174.900 0.015 0.000 1.265 27 G CA 0.894 46.004 45.100 0.017 0.000 0.998 27 G HN 0.402 nan 8.290 nan 0.000 0.551 28 Q N 1.102 120.910 119.800 0.013 0.000 2.291 28 Q HA 0.295 4.635 4.340 -0.000 0.000 0.206 28 Q C 1.129 177.137 176.000 0.013 0.000 0.976 28 Q CA 2.004 57.814 55.803 0.012 0.000 0.875 28 Q CB -0.394 28.350 28.738 0.010 0.000 0.927 28 Q HN 2.244 nan 8.270 nan 0.000 0.450 29 G N 0.490 109.299 108.800 0.015 0.000 2.337 29 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.310 29 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.310 29 G C -2.006 172.905 174.900 0.018 0.000 1.534 29 G CA -0.436 44.675 45.100 0.017 0.000 0.982 29 G HN 0.124 nan 8.290 nan 0.000 0.672 30 D N 0.830 121.243 120.400 0.022 0.000 2.455 30 D HA 0.216 4.856 4.640 -0.000 0.000 0.234 30 D C 1.796 178.108 176.300 0.020 0.000 1.224 30 D CA -0.520 53.494 54.000 0.023 0.000 0.999 30 D CB 0.772 41.589 40.800 0.029 0.000 1.072 30 D HN 0.374 nan 8.370 nan 0.000 0.514 31 L N 3.501 124.734 121.223 0.016 0.000 1.997 31 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 31 L C 1.997 178.876 176.870 0.014 0.000 1.074 31 L CA 2.097 56.945 54.840 0.014 0.000 0.763 31 L CB -1.037 41.029 42.059 0.012 0.000 0.890 31 L HN 0.364 nan 8.230 nan 0.000 0.434 32 T N -0.937 113.626 114.554 0.015 0.000 2.635 32 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 32 T C 1.912 176.622 174.700 0.016 0.000 1.040 32 T CA 1.929 64.037 62.100 0.015 0.000 1.156 32 T CB -0.529 68.348 68.868 0.015 0.000 0.863 32 T HN 0.451 nan 8.240 nan 0.000 0.430 33 S N 1.243 116.955 115.700 0.020 0.000 2.402 33 S HA 0.081 4.550 4.470 -0.000 0.000 0.229 33 S C 2.017 176.629 174.600 0.019 0.000 1.021 33 S CA 0.681 58.894 58.200 0.021 0.000 0.974 33 S CB -0.422 62.795 63.200 0.028 0.000 0.800 33 S HN 0.366 nan 8.310 nan 0.000 0.484 34 L N 0.375 121.609 121.223 0.018 0.000 2.201 34 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 34 L C 1.836 178.714 176.870 0.013 0.000 1.105 34 L CA 0.549 55.398 54.840 0.015 0.000 0.775 34 L CB -0.422 41.646 42.059 0.015 0.000 0.913 34 L HN 0.269 nan 8.230 nan 0.000 0.440 35 L N -0.845 120.385 121.223 0.012 0.000 2.179 35 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 35 L C 2.047 178.922 176.870 0.010 0.000 1.096 35 L CA 1.348 56.194 54.840 0.010 0.000 0.779 35 L CB -0.348 41.716 42.059 0.010 0.000 0.922 35 L HN 0.221 nan 8.230 nan 0.000 0.443 36 V N -5.663 114.258 119.914 0.011 0.000 3.502 36 V HA 0.339 4.459 4.120 -0.000 0.000 0.288 36 V C 0.384 176.484 176.094 0.010 0.000 1.461 36 V CA -0.274 62.031 62.300 0.010 0.000 1.029 36 V CB 0.604 32.433 31.823 0.010 0.000 0.843 36 V HN -0.128 nan 8.190 nan 0.000 0.438 37 V N 2.797 122.719 119.914 0.012 0.000 2.384 37 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 37 V C -2.429 173.672 176.094 0.012 0.000 1.020 37 V CA -1.873 60.435 62.300 0.013 0.000 0.850 37 V CB 1.329 33.161 31.823 0.016 0.000 0.987 37 V HN 0.269 nan 8.190 nan 0.000 0.436 38 P HA 0.049 nan 4.420 nan 0.000 0.267 38 P C 0.804 178.110 177.300 0.011 0.000 1.200 38 P CA 0.028 63.134 63.100 0.010 0.000 0.772 38 P CB 0.793 32.497 31.700 0.007 0.000 0.855 39 E N 2.198 122.405 120.200 0.011 0.000 2.208 39 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 39 E C 0.576 177.183 176.600 0.012 0.000 0.988 39 E CA 1.549 57.957 56.400 0.013 0.000 0.828 39 E CB -0.079 29.629 29.700 0.012 0.000 0.763 39 E HN 0.538 nan 8.360 nan 0.000 0.478 40 D N -0.508 119.897 120.400 0.010 0.000 2.354 40 D HA -0.039 4.601 4.640 -0.000 0.000 0.209 40 D C 0.763 177.068 176.300 0.007 0.000 1.015 40 D CA -0.274 53.731 54.000 0.008 0.000 0.867 40 D CB -0.211 40.593 40.800 0.007 0.000 0.933 40 D HN 0.012 nan 8.370 nan 0.000 0.520 41 L N 2.305 123.532 121.223 0.007 0.000 2.385 41 L HA 0.231 4.571 4.340 -0.000 0.000 0.281 41 L C -0.303 176.570 176.870 0.004 0.000 1.106 41 L CA -0.352 54.491 54.840 0.005 0.000 0.856 41 L CB 0.195 42.257 42.059 0.005 0.000 1.186 41 L HN 0.165 nan 8.230 nan 0.000 0.453 42 E N 3.714 123.914 120.200 0.001 0.000 2.171 42 E HA 0.755 5.104 4.350 -0.000 0.000 0.271 42 E C -0.327 176.267 176.600 -0.010 0.000 0.916 42 E CA -0.853 55.545 56.400 -0.003 0.000 0.774 42 E CB 1.507 31.206 29.700 -0.003 0.000 1.128 42 E HN 0.646 nan 8.360 nan 0.000 0.403 43 G N 1.710 110.500 108.800 -0.017 0.000 3.108 43 G HA2 0.437 4.397 3.960 -0.000 0.000 0.268 43 G HA3 0.437 4.397 3.960 -0.000 0.000 0.268 43 G C -1.276 173.598 174.900 -0.043 0.000 1.361 43 G CA -0.766 44.319 45.100 -0.025 0.000 1.047 43 G HN 0.633 nan 8.290 nan 0.000 0.540 44 E N -1.140 119.031 120.200 -0.050 0.000 2.272 44 E HA 0.626 4.976 4.350 -0.000 0.000 0.269 44 E C -0.687 175.866 176.600 -0.079 0.000 0.877 44 E CA -0.856 55.500 56.400 -0.073 0.000 0.755 44 E CB 2.053 31.714 29.700 -0.065 0.000 1.192 44 E HN 0.725 nan 8.360 nan 0.000 0.422 45 A N 2.727 125.478 122.820 -0.116 0.000 2.435 45 A HA 0.794 5.114 4.320 -0.000 0.000 0.296 45 A C -1.469 176.037 177.584 -0.129 0.000 1.147 45 A CA -0.681 51.293 52.037 -0.106 0.000 0.775 45 A CB 2.098 21.033 19.000 -0.109 0.000 1.340 45 A HN 0.441 nan 8.150 nan 0.000 0.427 46 V N 1.493 121.352 119.914 -0.092 0.000 2.760 46 V HA 0.498 4.618 4.120 -0.000 0.000 0.309 46 V C -1.476 174.587 176.094 -0.051 0.000 1.077 46 V CA -0.782 61.463 62.300 -0.092 0.000 0.910 46 V CB 1.635 33.419 31.823 -0.066 0.000 1.008 46 V HN 0.722 nan 8.190 nan 0.000 0.424 47 I N 7.134 127.674 120.570 -0.049 0.000 2.371 47 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 47 I C -0.098 176.027 176.117 0.015 0.000 1.028 47 I CA 0.008 61.316 61.300 0.014 0.000 1.345 47 I CB 1.041 39.075 38.000 0.057 0.000 1.407 47 I HN 0.470 nan 8.210 nan 0.000 0.501 48 L N 5.237 126.475 121.223 0.025 0.000 2.346 48 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 48 L C 0.223 177.111 176.870 0.030 0.000 1.007 48 L CA -0.849 54.003 54.840 0.021 0.000 0.818 48 L CB 2.025 44.091 42.059 0.013 0.000 1.284 48 L HN 0.633 nan 8.230 nan 0.000 0.424 49 A N 2.453 125.290 122.820 0.028 0.000 2.478 49 A HA 0.304 4.623 4.320 -0.000 0.000 0.327 49 A C 0.333 177.930 177.584 0.023 0.000 1.431 49 A CA -0.464 51.591 52.037 0.030 0.000 1.014 49 A CB -0.186 18.834 19.000 0.034 0.000 1.143 49 A HN 0.717 nan 8.150 nan 0.000 0.532 50 K N 1.824 122.237 120.400 0.020 0.000 3.225 50 K HA 0.140 4.459 4.320 -0.000 0.000 0.282 50 K C -0.017 176.592 176.600 0.014 0.000 1.060 50 K CA 0.380 56.676 56.287 0.016 0.000 1.186 50 K CB -0.051 32.458 32.500 0.014 0.000 1.214 50 K HN 0.869 nan 8.250 nan 0.000 0.428 51 E N -1.145 119.065 120.200 0.016 0.000 2.421 51 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 51 E C -1.402 175.208 176.600 0.018 0.000 1.141 51 E CA -0.689 55.720 56.400 0.015 0.000 0.880 51 E CB 1.171 30.880 29.700 0.015 0.000 1.381 51 E HN 0.259 nan 8.360 nan 0.000 0.436 52 G N -0.307 108.503 108.800 0.017 0.000 2.356 52 G HA2 0.719 4.679 3.960 -0.000 0.000 0.322 52 G HA3 0.719 4.679 3.960 -0.000 0.000 0.322 52 G C -0.235 174.678 174.900 0.021 0.000 1.125 52 G CA 0.268 45.379 45.100 0.018 0.000 0.885 52 G HN 0.635 nan 8.290 nan 0.000 0.467 53 G N -0.864 107.951 108.800 0.025 0.000 2.335 53 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 53 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 53 G C -1.671 173.250 174.900 0.034 0.000 1.261 53 G CA -0.353 44.764 45.100 0.028 0.000 0.871 53 G HN 1.013 nan 8.290 nan 0.000 0.491 54 V N 0.659 120.594 119.914 0.036 0.000 2.427 54 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 54 V C -0.013 176.111 176.094 0.050 0.000 1.034 54 V CA -0.623 61.701 62.300 0.041 0.000 0.893 54 V CB 1.332 33.175 31.823 0.034 0.000 0.982 54 V HN 0.744 nan 8.190 nan 0.000 0.452 55 L N 4.878 126.140 121.223 0.065 0.000 2.305 55 L HA 0.771 5.111 4.340 -0.000 0.000 0.281 55 L C 0.182 177.116 176.870 0.107 0.000 1.085 55 L CA 0.422 55.314 54.840 0.087 0.000 0.813 55 L CB 0.811 42.931 42.059 0.102 0.000 1.157 55 L HN 0.849 nan 8.230 nan 0.000 0.436 56 A N 3.402 126.293 122.820 0.119 0.000 2.465 56 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 56 A C 0.264 177.960 177.584 0.187 0.000 1.041 56 A CA 0.139 52.275 52.037 0.166 0.000 0.718 56 A CB 1.211 20.265 19.000 0.090 0.000 1.266 56 A HN 1.512 nan 8.150 nan 0.000 0.403 57 G N 0.921 109.880 108.800 0.265 0.000 2.159 57 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.170 57 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.170 57 G C 0.850 175.715 174.900 -0.057 0.000 1.007 57 G CA 0.173 45.293 45.100 0.033 0.000 0.672 57 G HN 0.815 nan 8.290 nan 0.000 0.507 58 L N 0.174 121.486 121.223 0.150 0.000 2.013 58 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 58 L C 3.128 179.989 176.870 -0.015 0.000 1.073 58 L CA 2.688 57.633 54.840 0.175 0.000 0.753 58 L CB -0.465 41.786 42.059 0.319 0.000 0.890 58 L HN 0.740 nan 8.230 nan 0.000 0.432 59 W N -0.792 120.489 121.300 -0.032 0.000 2.425 59 W HA -0.062 4.598 4.660 -0.000 0.000 0.277 59 W C 1.695 178.130 176.519 -0.140 0.000 1.231 59 W CA 0.679 57.955 57.345 -0.115 0.000 1.248 59 W CB -1.439 28.000 29.460 -0.035 0.000 1.117 59 W HN -0.033 nan 8.180 nan 0.000 0.568 60 V N 2.420 121.792 119.914 -0.902 0.000 2.379 60 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 60 V C 3.058 178.901 176.094 -0.420 0.000 1.044 60 V CA 2.617 64.427 62.300 -0.817 0.000 1.036 60 V CB -1.488 29.852 31.823 -0.804 0.000 0.664 60 V HN 0.216 nan 8.190 nan 0.000 0.453 61 A N -0.053 122.567 122.820 -0.333 0.000 1.902 61 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 61 A C 2.279 179.681 177.584 -0.303 0.000 1.181 61 A CA 1.978 53.870 52.037 -0.242 0.000 0.623 61 A CB -0.531 18.488 19.000 0.032 0.000 0.818 61 A HN 0.639 nan 8.150 nan 0.000 0.443 62 E N -0.553 119.267 120.200 -0.633 0.000 2.153 62 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 62 E C 2.023 178.519 176.600 -0.173 0.000 0.988 62 E CA 0.845 56.818 56.400 -0.712 0.000 0.811 62 E CB -0.030 29.054 29.700 -1.027 0.000 0.746 62 E HN 0.435 nan 8.360 nan 0.000 0.466 63 R N 0.048 120.447 120.500 -0.169 0.000 2.161 63 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 63 R C 2.320 178.570 176.300 -0.084 0.000 1.055 63 R CA 0.591 56.648 56.100 -0.072 0.000 0.996 63 R CB -0.135 30.131 30.300 -0.057 0.000 0.901 63 R HN 0.175 nan 8.270 nan 0.000 0.456 64 V N 0.775 120.582 119.914 -0.179 0.000 2.295 64 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 64 V C 2.011 177.994 176.094 -0.185 0.000 1.049 64 V CA 1.715 63.878 62.300 -0.228 0.000 1.024 64 V CB -0.562 31.026 31.823 -0.391 0.000 0.648 64 V HN 0.061 nan 8.190 nan 0.000 0.447 65 F N 0.848 120.813 119.950 0.025 0.000 2.186 65 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 65 F C 2.440 178.271 175.800 0.052 0.000 1.090 65 F CA 1.130 59.171 58.000 0.068 0.000 1.307 65 F CB -1.176 37.914 39.000 0.149 0.000 1.019 65 F HN 0.085 nan 8.300 nan 0.000 0.489 66 A N 0.099 123.042 122.820 0.204 0.000 1.933 66 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 66 A C 2.250 179.882 177.584 0.080 0.000 1.175 66 A CA 1.418 53.531 52.037 0.126 0.000 0.628 66 A CB -1.044 18.007 19.000 0.085 0.000 0.814 66 A HN 0.396 nan 8.150 nan 0.000 0.444 67 L N -1.111 120.140 121.223 0.046 0.000 2.156 67 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 67 L C 3.052 179.943 176.870 0.034 0.000 1.095 67 L CA 0.780 55.633 54.840 0.021 0.000 0.770 67 L CB -0.518 41.534 42.059 -0.013 0.000 0.914 67 L HN 0.438 nan 8.230 nan 0.000 0.439 68 A N -1.092 121.761 122.820 0.054 0.000 1.855 68 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 68 A C 0.916 178.548 177.584 0.080 0.000 1.191 68 A CA 1.445 53.523 52.037 0.069 0.000 0.613 68 A CB -0.067 18.998 19.000 0.109 0.000 0.829 68 A HN 0.363 nan 8.150 nan 0.000 0.442 69 D N -2.333 118.131 120.400 0.105 0.000 2.470 69 D HA 0.210 4.850 4.640 -0.000 0.000 0.233 69 D C -2.424 173.929 176.300 0.089 0.000 1.372 69 D CA -1.339 52.713 54.000 0.086 0.000 0.994 69 D CB 1.588 42.441 40.800 0.088 0.000 1.377 69 D HN -0.028 nan 8.370 nan 0.000 0.586 70 P HA -0.131 nan 4.420 nan 0.000 0.220 70 P C 0.839 178.176 177.300 0.062 0.000 1.144 70 P CA 0.590 63.727 63.100 0.062 0.000 0.800 70 P CB 0.358 32.084 31.700 0.043 0.000 0.772 71 R N 0.179 120.712 120.500 0.055 0.000 2.313 71 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 71 R C 0.884 177.214 176.300 0.050 0.000 0.958 71 R CA 0.316 56.443 56.100 0.046 0.000 1.047 71 R CB -0.540 29.780 30.300 0.035 0.000 0.955 71 R HN 0.313 nan 8.270 nan 0.000 0.481 72 T N -1.439 113.158 114.554 0.072 0.000 2.897 72 T HA 0.504 4.854 4.350 -0.000 0.000 0.294 72 T C 0.080 174.829 174.700 0.080 0.000 1.004 72 T CA -0.847 61.294 62.100 0.068 0.000 1.106 72 T CB 1.909 70.842 68.868 0.108 0.000 0.949 72 T HN 0.081 nan 8.240 nan 0.000 0.520 73 A N 3.469 126.316 122.820 0.044 0.000 2.267 73 A HA 0.615 4.935 4.320 -0.000 0.000 0.315 73 A C -0.789 176.836 177.584 0.069 0.000 1.297 73 A CA -0.817 51.258 52.037 0.063 0.000 0.865 73 A CB 0.008 19.022 19.000 0.023 0.000 1.165 73 A HN 0.860 nan 8.150 nan 0.000 0.513 74 F N 2.710 122.660 119.950 -0.001 0.000 2.410 74 F HA 0.581 5.108 4.527 -0.000 0.000 0.349 74 F C 0.069 175.884 175.800 0.025 0.000 1.117 74 F CA 0.154 58.156 58.000 0.003 0.000 1.104 74 F CB 1.770 40.821 39.000 0.085 0.000 1.122 74 F HN 0.379 nan 8.300 nan 0.000 0.483 75 T N 7.943 122.341 114.554 -0.260 0.000 2.934 75 T HA 0.292 4.642 4.350 -0.000 0.000 0.328 75 T C -2.806 171.795 174.700 -0.165 0.000 1.068 75 T CA -1.241 60.808 62.100 -0.085 0.000 1.018 75 T CB 1.129 69.945 68.868 -0.087 0.000 1.009 75 T HN 0.316 nan 8.240 nan 0.000 0.471 76 P HA 0.248 nan 4.420 nan 0.000 0.276 76 P C 0.235 177.577 177.300 0.070 0.000 1.235 76 P CA -0.332 62.864 63.100 0.160 0.000 0.772 76 P CB 1.270 33.171 31.700 0.335 0.000 0.871 77 L N 2.692 123.937 121.223 0.037 0.000 2.463 77 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 77 L C 1.066 177.965 176.870 0.050 0.000 1.088 77 L CA 0.259 55.114 54.840 0.026 0.000 0.849 77 L CB 0.190 42.247 42.059 -0.003 0.000 1.012 77 L HN 0.250 nan 8.230 nan 0.000 0.468 78 V N -3.289 116.670 119.914 0.076 0.000 2.823 78 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 78 V C 0.035 176.194 176.094 0.108 0.000 1.072 78 V CA -1.172 61.176 62.300 0.080 0.000 0.937 78 V CB 1.454 33.320 31.823 0.072 0.000 1.013 78 V HN -0.004 nan 8.190 nan 0.000 0.430 79 A N 1.964 124.841 122.820 0.095 0.000 2.445 79 A HA 0.472 4.792 4.320 -0.000 0.000 0.242 79 A C 0.374 178.035 177.584 0.127 0.000 1.075 79 A CA 0.128 52.230 52.037 0.109 0.000 0.777 79 A CB 0.056 19.106 19.000 0.084 0.000 1.013 79 A HN 1.246 nan 8.150 nan 0.000 0.493 80 E N 0.715 121.011 120.200 0.160 0.000 2.414 80 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 80 E C 1.278 177.959 176.600 0.136 0.000 1.000 80 E CA 1.519 58.032 56.400 0.190 0.000 0.914 80 E CB 0.040 29.901 29.700 0.269 0.000 0.948 80 E HN 1.631 nan 8.360 nan 0.000 0.444 81 G N 2.528 111.398 108.800 0.116 0.000 2.253 81 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.251 81 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.251 81 G C 0.441 175.377 174.900 0.060 0.000 0.998 81 G CA 0.132 45.274 45.100 0.070 0.000 0.621 81 G HN 1.023 nan 8.290 nan 0.000 0.524 82 A N 0.444 123.306 122.820 0.071 0.000 2.498 82 A HA 0.591 4.911 4.320 -0.000 0.000 0.239 82 A C 0.798 178.413 177.584 0.052 0.000 1.068 82 A CA 0.861 52.932 52.037 0.058 0.000 0.766 82 A CB 0.178 19.215 19.000 0.062 0.000 1.003 82 A HN 0.906 nan 8.150 nan 0.000 0.497 83 R N 1.458 121.982 120.500 0.041 0.000 2.340 83 R HA 0.442 4.782 4.340 -0.000 0.000 0.300 83 R C -0.313 176.008 176.300 0.035 0.000 1.069 83 R CA -0.127 55.995 56.100 0.036 0.000 0.984 83 R CB 0.377 30.694 30.300 0.029 0.000 1.003 83 R HN 0.750 nan 8.270 nan 0.000 0.459 84 V N 0.822 120.758 119.914 0.036 0.000 3.019 84 V HA 0.960 5.080 4.120 -0.000 0.000 0.317 84 V C -0.508 175.602 176.094 0.027 0.000 1.094 84 V CA -0.860 61.460 62.300 0.033 0.000 1.000 84 V CB 1.642 33.489 31.823 0.040 0.000 1.060 84 V HN 0.923 nan 8.190 nan 0.000 0.443 85 A N 0.648 123.482 122.820 0.023 0.000 2.387 85 A HA 0.722 5.042 4.320 -0.000 0.000 0.303 85 A C -0.166 177.429 177.584 0.018 0.000 1.145 85 A CA -0.876 51.172 52.037 0.019 0.000 0.801 85 A CB 0.907 19.916 19.000 0.015 0.000 1.342 85 A HN 0.981 nan 8.150 nan 0.000 0.440 86 E N -0.502 119.706 120.200 0.015 0.000 2.568 86 E HA 0.266 4.616 4.350 -0.000 0.000 0.262 86 E C 1.263 177.870 176.600 0.012 0.000 0.961 86 E CA 1.689 58.097 56.400 0.013 0.000 0.945 86 E CB 0.169 29.876 29.700 0.011 0.000 0.924 86 E HN 1.458 nan 8.360 nan 0.000 0.467 87 G N 2.864 111.671 108.800 0.012 0.000 2.225 87 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 87 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 87 G C 0.436 175.341 174.900 0.009 0.000 0.988 87 G CA 0.284 45.389 45.100 0.009 0.000 0.625 87 G HN 0.569 nan 8.290 nan 0.000 0.527 88 T N 2.401 116.963 114.554 0.014 0.000 2.829 88 T HA 0.360 4.710 4.350 -0.000 0.000 0.293 88 T C 0.417 175.125 174.700 0.014 0.000 0.970 88 T CA 0.288 62.397 62.100 0.015 0.000 1.168 88 T CB 0.729 69.611 68.868 0.022 0.000 0.911 88 T HN 0.408 nan 8.240 nan 0.000 0.535 89 E N 3.126 123.329 120.200 0.005 0.000 2.081 89 E HA 0.056 4.406 4.350 -0.000 0.000 0.270 89 E C 0.829 177.430 176.600 0.002 0.000 1.180 89 E CA -0.328 56.069 56.400 -0.005 0.000 0.926 89 E CB 0.608 30.297 29.700 -0.019 0.000 1.035 89 E HN 0.369 nan 8.360 nan 0.000 0.418 90 V N 2.515 122.438 119.914 0.015 0.000 2.379 90 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 90 V C 0.718 176.821 176.094 0.016 0.000 1.044 90 V CA 1.781 64.106 62.300 0.042 0.000 1.036 90 V CB -0.213 31.655 31.823 0.076 0.000 0.664 90 V HN 0.747 nan 8.190 nan 0.000 0.453 91 A N -0.847 121.934 122.820 -0.064 0.000 2.586 91 A HA 0.752 5.071 4.320 -0.000 0.000 0.291 91 A C -0.914 176.482 177.584 -0.312 0.000 1.062 91 A CA -0.762 51.136 52.037 -0.232 0.000 0.666 91 A CB 1.290 20.044 19.000 -0.410 0.000 1.281 91 A HN 0.173 nan 8.150 nan 0.000 0.421 92 R N 0.086 120.340 120.500 -0.411 0.000 2.561 92 R HA 0.622 4.961 4.340 -0.000 0.000 0.297 92 R C -1.522 174.514 176.300 -0.440 0.000 0.969 92 R CA -0.652 55.247 56.100 -0.335 0.000 0.879 92 R CB 2.265 32.447 30.300 -0.197 0.000 1.178 92 R HN 0.633 nan 8.270 nan 0.000 0.445 93 V N 3.334 123.005 119.914 -0.405 0.000 2.513 93 V HA 0.595 4.714 4.120 -0.000 0.000 0.299 93 V C -0.845 175.107 176.094 -0.237 0.000 1.035 93 V CA -0.680 61.387 62.300 -0.388 0.000 0.889 93 V CB 1.862 33.313 31.823 -0.620 0.000 0.988 93 V HN 0.708 nan 8.190 nan 0.000 0.440 94 R N 3.490 123.897 120.500 -0.156 0.000 2.628 94 R HA 0.819 5.159 4.340 -0.000 0.000 0.288 94 R C -0.204 176.061 176.300 -0.058 0.000 0.980 94 R CA 0.392 56.436 56.100 -0.094 0.000 0.891 94 R CB 2.073 32.332 30.300 -0.068 0.000 1.188 94 R HN 1.309 nan 8.270 nan 0.000 0.450 95 G N 2.827 111.602 108.800 -0.041 0.000 2.340 95 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.282 95 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.282 95 G C -2.947 171.948 174.900 -0.009 0.000 1.312 95 G CA -1.250 43.841 45.100 -0.015 0.000 0.942 95 G HN 0.407 nan 8.290 nan 0.000 0.495 96 P HA 0.125 nan 4.420 nan 0.000 0.255 96 P C 1.183 178.493 177.300 0.016 0.000 1.161 96 P CA -0.096 63.013 63.100 0.015 0.000 0.768 96 P CB 0.474 32.190 31.700 0.026 0.000 0.746 97 L N 5.517 126.746 121.223 0.010 0.000 2.187 97 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 97 L C 2.127 179.016 176.870 0.032 0.000 1.100 97 L CA 1.797 56.645 54.840 0.012 0.000 0.765 97 L CB -0.529 41.534 42.059 0.006 0.000 0.904 97 L HN 0.264 nan 8.230 nan 0.000 0.437 98 R N -0.937 119.584 120.500 0.035 0.000 2.081 98 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 98 R C 2.202 178.542 176.300 0.067 0.000 1.131 98 R CA 1.176 57.303 56.100 0.045 0.000 0.960 98 R CB -0.892 29.430 30.300 0.037 0.000 0.856 98 R HN 0.557 nan 8.270 nan 0.000 0.436 99 G N 1.039 109.884 108.800 0.074 0.000 2.422 99 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.218 99 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.218 99 G C 1.438 176.448 174.900 0.183 0.000 1.146 99 G CA 0.553 45.721 45.100 0.113 0.000 0.769 99 G HN 0.169 nan 8.290 nan 0.000 0.547 100 I N 0.267 120.924 120.570 0.144 0.000 2.202 100 I HA -0.086 4.084 4.170 -0.000 0.000 0.242 100 I C 2.613 178.873 176.117 0.238 0.000 1.091 100 I CA 0.672 62.081 61.300 0.182 0.000 1.368 100 I CB -0.201 37.797 38.000 -0.003 0.000 1.058 100 I HN 0.107 nan 8.210 nan 0.000 0.410 101 L N 0.501 121.805 121.223 0.135 0.000 2.201 101 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 101 L C 2.784 179.721 176.870 0.111 0.000 1.105 101 L CA 0.978 55.885 54.840 0.112 0.000 0.775 101 L CB -0.662 41.438 42.059 0.068 0.000 0.913 101 L HN 0.241 nan 8.230 nan 0.000 0.440 102 A N 0.181 123.070 122.820 0.115 0.000 1.897 102 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 102 A C 2.287 179.915 177.584 0.073 0.000 1.181 102 A CA 1.587 53.674 52.037 0.084 0.000 0.620 102 A CB -0.882 18.164 19.000 0.077 0.000 0.821 102 A HN 0.407 nan 8.150 nan 0.000 0.443 103 G N -0.980 107.887 108.800 0.111 0.000 2.939 103 G HA2 0.042 4.002 3.960 -0.000 0.000 0.210 103 G HA3 0.042 4.002 3.960 -0.000 0.000 0.210 103 G C 1.169 176.009 174.900 -0.100 0.000 1.160 103 G CA 0.746 45.817 45.100 -0.048 0.000 0.770 103 G HN 0.638 nan 8.290 nan 0.000 0.543 104 E N 0.702 120.989 120.200 0.145 0.000 2.055 104 E HA -0.315 4.035 4.350 -0.000 0.000 0.209 104 E C 2.454 179.083 176.600 0.049 0.000 1.036 104 E CA 1.508 58.015 56.400 0.178 0.000 0.849 104 E CB -0.065 29.741 29.700 0.175 0.000 0.767 104 E HN 0.238 nan 8.360 nan 0.000 0.461 105 R N 0.296 120.810 120.500 0.024 0.000 2.091 105 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 105 R C 2.427 178.702 176.300 -0.041 0.000 1.136 105 R CA 1.474 57.572 56.100 -0.003 0.000 0.959 105 R CB -0.847 29.452 30.300 -0.001 0.000 0.856 105 R HN 0.358 nan 8.270 nan 0.000 0.437 106 L N -0.013 121.172 121.223 -0.064 0.000 2.056 106 L HA 0.113 4.452 4.340 -0.000 0.000 0.207 106 L C 2.065 178.860 176.870 -0.124 0.000 1.078 106 L CA 2.178 56.968 54.840 -0.083 0.000 0.749 106 L CB -1.052 40.974 42.059 -0.055 0.000 0.901 106 L HN 0.225 nan 8.230 nan 0.000 0.433 107 A N -0.366 122.331 122.820 -0.205 0.000 1.908 107 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 107 A C 2.273 179.808 177.584 -0.082 0.000 1.181 107 A CA 2.196 54.085 52.037 -0.246 0.000 0.627 107 A CB -0.901 17.778 19.000 -0.534 0.000 0.818 107 A HN 0.524 nan 8.150 nan 0.000 0.445 108 L N -0.666 120.540 121.223 -0.029 0.000 2.072 108 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 108 L C 2.275 179.130 176.870 -0.025 0.000 1.079 108 L CA 0.915 55.761 54.840 0.009 0.000 0.752 108 L CB -0.636 41.443 42.059 0.034 0.000 0.906 108 L HN 0.345 nan 8.230 nan 0.000 0.436 109 N N 0.326 118.993 118.700 -0.054 0.000 2.149 109 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 109 N C 1.895 177.347 175.510 -0.097 0.000 1.019 109 N CA 1.343 54.344 53.050 -0.080 0.000 0.857 109 N CB -0.193 38.226 38.487 -0.114 0.000 0.997 109 N HN 0.314 nan 8.380 nan 0.000 0.426 110 L N -0.184 120.977 121.223 -0.103 0.000 2.049 110 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 110 L C 2.244 179.079 176.870 -0.059 0.000 1.074 110 L CA 0.405 55.182 54.840 -0.105 0.000 0.749 110 L CB -0.462 41.527 42.059 -0.116 0.000 0.907 110 L HN 0.082 nan 8.230 nan 0.000 0.439 111 L N -0.077 121.125 121.223 -0.035 0.000 2.012 111 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 111 L C 2.616 179.497 176.870 0.018 0.000 1.073 111 L CA 1.869 56.716 54.840 0.011 0.000 0.748 111 L CB -0.552 41.540 42.059 0.055 0.000 0.891 111 L HN 0.258 nan 8.230 nan 0.000 0.431 112 Q N -1.335 118.468 119.800 0.006 0.000 2.050 112 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 112 Q C 2.366 178.362 176.000 -0.006 0.000 0.980 112 Q CA 1.748 57.554 55.803 0.005 0.000 0.840 112 Q CB -0.240 28.495 28.738 -0.004 0.000 0.898 112 Q HN 0.327 nan 8.270 nan 0.000 0.424 113 R N 1.121 121.605 120.500 -0.027 0.000 2.070 113 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 113 R C 1.955 178.246 176.300 -0.015 0.000 1.137 113 R CA 1.553 57.632 56.100 -0.035 0.000 0.945 113 R CB -0.656 29.602 30.300 -0.071 0.000 0.845 113 R HN 0.237 nan 8.270 nan 0.000 0.430 114 L N -0.116 121.105 121.223 -0.004 0.000 2.141 114 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 114 L C 2.302 179.193 176.870 0.034 0.000 1.094 114 L CA 1.379 56.237 54.840 0.029 0.000 0.763 114 L CB -0.397 41.701 42.059 0.064 0.000 0.908 114 L HN 0.212 nan 8.230 nan 0.000 0.437 115 S N 0.146 115.867 115.700 0.035 0.000 2.402 115 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 115 S C 2.045 176.661 174.600 0.027 0.000 1.021 115 S CA 1.094 59.318 58.200 0.040 0.000 0.974 115 S CB -0.357 62.871 63.200 0.047 0.000 0.800 115 S HN 0.595 nan 8.310 nan 0.000 0.484 116 G N 1.698 110.509 108.800 0.018 0.000 2.418 116 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 116 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 116 G C 1.318 176.228 174.900 0.017 0.000 1.158 116 G CA 0.620 45.729 45.100 0.016 0.000 0.771 116 G HN 0.488 nan 8.290 nan 0.000 0.545 117 I N 1.224 121.799 120.570 0.008 0.000 2.252 117 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 117 I C 3.252 179.368 176.117 -0.001 0.000 1.102 117 I CA 0.880 62.180 61.300 0.000 0.000 1.385 117 I CB -0.173 37.821 38.000 -0.011 0.000 1.064 117 I HN 0.238 nan 8.210 nan 0.000 0.414 118 A N 0.262 123.080 122.820 -0.003 0.000 1.969 118 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 118 A C 2.363 179.955 177.584 0.015 0.000 1.169 118 A CA 2.234 54.265 52.037 -0.010 0.000 0.635 118 A CB -0.906 18.087 19.000 -0.012 0.000 0.810 118 A HN 0.362 nan 8.150 nan 0.000 0.445 119 T N -0.030 114.540 114.554 0.026 0.000 2.732 119 T HA -0.098 4.252 4.350 -0.000 0.000 0.261 119 T C 1.847 176.579 174.700 0.054 0.000 1.040 119 T CA 1.482 63.604 62.100 0.036 0.000 1.145 119 T CB -0.361 68.528 68.868 0.034 0.000 0.866 119 T HN 0.322 nan 8.240 nan 0.000 0.427 120 L N 1.256 122.516 121.223 0.063 0.000 2.083 120 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 120 L C 2.385 179.358 176.870 0.173 0.000 1.083 120 L CA 1.798 56.706 54.840 0.113 0.000 0.752 120 L CB -1.287 40.835 42.059 0.105 0.000 0.899 120 L HN 0.201 nan 8.230 nan 0.000 0.433 121 T N -0.589 114.019 114.554 0.089 0.000 2.684 121 T HA -0.243 4.106 4.350 -0.000 0.000 0.267 121 T C 2.049 176.823 174.700 0.122 0.000 1.036 121 T CA 1.807 63.951 62.100 0.072 0.000 1.148 121 T CB -0.282 68.583 68.868 -0.005 0.000 0.863 121 T HN 0.314 nan 8.240 nan 0.000 0.436 122 R N 0.498 121.047 120.500 0.081 0.000 2.189 122 R HA 0.057 4.397 4.340 -0.000 0.000 0.223 122 R C 2.640 178.989 176.300 0.082 0.000 1.092 122 R CA 0.797 56.939 56.100 0.070 0.000 0.989 122 R CB -0.383 29.943 30.300 0.043 0.000 0.876 122 R HN 0.400 nan 8.270 nan 0.000 0.457 123 A N 0.228 123.109 122.820 0.102 0.000 1.859 123 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 123 A C 1.751 179.363 177.584 0.047 0.000 1.198 123 A CA 1.513 53.587 52.037 0.062 0.000 0.629 123 A CB -0.850 18.194 19.000 0.073 0.000 0.830 123 A HN 0.372 nan 8.150 nan 0.000 0.446 124 Y N -0.402 119.900 120.300 0.003 0.000 2.163 124 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 124 Y C 2.687 178.588 175.900 0.002 0.000 1.136 124 Y CA 1.353 59.455 58.100 0.004 0.000 1.147 124 Y CB -0.690 37.773 38.460 0.006 0.000 0.987 124 Y HN 0.079 nan 8.280 nan 0.000 0.509 125 V N 0.347 120.366 119.914 0.175 0.000 2.324 125 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 125 V C 1.939 178.065 176.094 0.054 0.000 1.060 125 V CA 2.349 64.704 62.300 0.091 0.000 1.042 125 V CB -0.573 31.288 31.823 0.064 0.000 0.650 125 V HN 0.471 nan 8.190 nan 0.000 0.450 126 E N -0.130 120.096 120.200 0.042 0.000 2.112 126 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 126 E C 2.284 178.884 176.600 -0.000 0.000 0.979 126 E CA 0.954 57.364 56.400 0.016 0.000 0.814 126 E CB -0.300 29.406 29.700 0.010 0.000 0.762 126 E HN 0.612 nan 8.360 nan 0.000 0.460 127 A N 2.251 125.063 122.820 -0.013 0.000 1.836 127 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 127 A C 1.993 179.564 177.584 -0.021 0.000 1.214 127 A CA 1.768 53.776 52.037 -0.048 0.000 0.636 127 A CB -0.956 17.968 19.000 -0.127 0.000 0.847 127 A HN 0.274 nan 8.150 nan 0.000 0.451 128 L N -1.195 120.030 121.223 0.003 0.000 2.747 128 L HA 0.557 4.897 4.340 -0.000 0.000 0.248 128 L C 0.893 177.767 176.870 0.007 0.000 1.191 128 L CA -0.262 54.584 54.840 0.010 0.000 1.003 128 L CB -2.138 39.942 42.059 0.034 0.000 1.235 128 L HN 0.342 nan 8.230 nan 0.000 0.426 129 A N 0.004 122.826 122.820 0.004 0.000 2.409 129 A HA 0.537 4.857 4.320 -0.000 0.000 0.246 129 A C 1.675 179.255 177.584 -0.006 0.000 1.099 129 A CA 0.445 52.483 52.037 0.001 0.000 0.789 129 A CB -0.500 18.501 19.000 0.002 0.000 1.053 129 A HN 1.091 nan 8.150 nan 0.000 0.503 130 G N -1.320 107.476 108.800 -0.007 0.000 2.320 130 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 130 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 130 G C 0.864 175.755 174.900 -0.015 0.000 1.033 130 G CA 1.383 46.477 45.100 -0.010 0.000 0.620 130 G HN 2.079 nan 8.290 nan 0.000 0.517 131 T N -1.685 112.859 114.554 -0.017 0.000 2.924 131 T HA 0.640 4.990 4.350 -0.000 0.000 0.301 131 T C 1.393 176.070 174.700 -0.038 0.000 1.120 131 T CA 0.730 62.815 62.100 -0.026 0.000 0.940 131 T CB 1.158 70.010 68.868 -0.026 0.000 1.591 131 T HN 0.764 nan 8.240 nan 0.000 0.578 132 K N -0.604 119.762 120.400 -0.057 0.000 2.380 132 K HA 0.555 4.875 4.320 -0.000 0.000 0.198 132 K C 0.917 177.440 176.600 -0.128 0.000 1.070 132 K CA -0.213 56.023 56.287 -0.085 0.000 1.040 132 K CB 0.133 32.577 32.500 -0.093 0.000 0.903 132 K HN 0.621 nan 8.250 nan 0.000 0.549 133 A N 2.164 124.919 122.820 -0.108 0.000 2.540 133 A HA 0.042 4.362 4.320 -0.000 0.000 0.239 133 A C -0.568 176.958 177.584 -0.097 0.000 1.061 133 A CA 0.233 52.195 52.037 -0.125 0.000 0.758 133 A CB 0.072 19.040 19.000 -0.054 0.000 0.991 133 A HN 0.430 nan 8.150 nan 0.000 0.502 134 Q N 1.348 121.075 119.800 -0.122 0.000 2.365 134 Q HA 0.474 4.814 4.340 -0.000 0.000 0.269 134 Q C -0.819 175.233 176.000 0.087 0.000 1.061 134 Q CA -0.936 54.861 55.803 -0.010 0.000 0.816 134 Q CB 2.109 30.849 28.738 0.003 0.000 1.325 134 Q HN 0.637 nan 8.270 nan 0.000 0.446 135 I N 2.964 123.578 120.570 0.072 0.000 2.474 135 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 135 I C -0.049 176.092 176.117 0.040 0.000 1.048 135 I CA 0.114 61.442 61.300 0.047 0.000 1.383 135 I CB 0.200 38.204 38.000 0.007 0.000 1.412 135 I HN 0.496 nan 8.210 nan 0.000 0.531 136 L N 4.953 126.187 121.223 0.017 0.000 2.354 136 L HA 0.389 4.729 4.340 -0.000 0.000 0.264 136 L C -0.190 176.653 176.870 -0.045 0.000 1.008 136 L CA -0.952 53.886 54.840 -0.003 0.000 0.819 136 L CB 2.192 44.257 42.059 0.010 0.000 1.339 136 L HN 0.570 nan 8.230 nan 0.000 0.420 137 D N -0.590 119.777 120.400 -0.054 0.000 2.496 137 D HA 0.604 5.244 4.640 -0.000 0.000 0.283 137 D C 0.068 176.317 176.300 -0.085 0.000 1.214 137 D CA -0.273 53.672 54.000 -0.091 0.000 1.089 137 D CB 0.754 41.484 40.800 -0.115 0.000 1.141 137 D HN 0.627 nan 8.370 nan 0.000 0.580 138 T N -4.859 109.614 114.554 -0.134 0.000 2.618 138 T HA 0.486 4.836 4.350 -0.000 0.000 0.293 138 T C 0.272 174.858 174.700 -0.191 0.000 1.093 138 T CA -0.967 61.023 62.100 -0.183 0.000 1.061 138 T CB 1.077 69.836 68.868 -0.181 0.000 1.498 138 T HN 0.284 nan 8.240 nan 0.000 0.494 139 R N -0.066 120.314 120.500 -0.199 0.000 2.359 139 R HA 0.267 4.607 4.340 -0.000 0.000 0.231 139 R C 0.351 176.568 176.300 -0.138 0.000 0.913 139 R CA -0.087 55.917 56.100 -0.159 0.000 1.075 139 R CB 0.136 30.346 30.300 -0.150 0.000 1.087 139 R HN 0.411 nan 8.270 nan 0.000 0.515 140 K N 1.876 122.163 120.400 -0.187 0.000 2.737 140 K HA 0.036 4.355 4.320 -0.000 0.000 0.251 140 K C -0.089 176.473 176.600 -0.065 0.000 1.280 140 K CA 0.085 56.219 56.287 -0.255 0.000 1.219 140 K CB 0.272 32.413 32.500 -0.598 0.000 1.587 140 K HN 0.120 nan 8.250 nan 0.000 0.279 141 T N -2.775 111.769 114.554 -0.017 0.000 2.937 141 T HA 0.251 4.601 4.350 -0.000 0.000 0.283 141 T C 0.425 175.153 174.700 0.047 0.000 1.012 141 T CA -0.844 61.266 62.100 0.018 0.000 0.997 141 T CB 1.438 70.295 68.868 -0.018 0.000 1.136 141 T HN -0.023 nan 8.240 nan 0.000 0.551 142 T N 3.530 118.100 114.554 0.027 0.000 2.779 142 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 142 T C -2.404 172.309 174.700 0.021 0.000 0.938 142 T CA -0.547 61.560 62.100 0.011 0.000 1.119 142 T CB 0.082 68.930 68.868 -0.033 0.000 0.891 142 T HN 0.441 nan 8.240 nan 0.000 0.526 143 P HA 0.103 nan 4.420 nan 0.000 0.258 143 P C 1.095 178.438 177.300 0.071 0.000 1.172 143 P CA 1.114 64.243 63.100 0.049 0.000 0.762 143 P CB 0.058 31.782 31.700 0.041 0.000 0.764 144 G N 2.757 111.622 108.800 0.107 0.000 2.199 144 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 144 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 144 G C 0.537 175.574 174.900 0.228 0.000 0.982 144 G CA 0.081 45.289 45.100 0.180 0.000 0.632 144 G HN 0.515 nan 8.290 nan 0.000 0.529 145 L N -0.053 121.247 121.223 0.128 0.000 2.906 145 L HA 0.344 4.684 4.340 -0.000 0.000 0.255 145 L C 2.349 179.269 176.870 0.085 0.000 1.166 145 L CA 0.297 55.202 54.840 0.108 0.000 0.977 145 L CB 0.087 42.136 42.059 -0.016 0.000 1.313 145 L HN 0.276 nan 8.230 nan 0.000 0.549 146 R N 1.558 122.107 120.500 0.082 0.000 2.112 146 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 146 R C 2.305 178.644 176.300 0.064 0.000 1.137 146 R CA 2.171 58.302 56.100 0.052 0.000 0.944 146 R CB -0.197 30.142 30.300 0.065 0.000 0.857 146 R HN 0.338 nan 8.270 nan 0.000 0.435 147 A N 0.908 123.802 122.820 0.124 0.000 1.892 147 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 147 A C 2.287 179.933 177.584 0.103 0.000 1.188 147 A CA 1.732 53.849 52.037 0.134 0.000 0.631 147 A CB -0.712 18.330 19.000 0.071 0.000 0.822 147 A HN 0.413 nan 8.150 nan 0.000 0.447 148 L N -1.041 120.247 121.223 0.107 0.000 2.093 148 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 148 L C 2.654 179.623 176.870 0.165 0.000 1.085 148 L CA 1.593 56.514 54.840 0.135 0.000 0.755 148 L CB -0.530 41.591 42.059 0.103 0.000 0.904 148 L HN 0.501 nan 8.230 nan 0.000 0.435 149 E N -0.032 120.218 120.200 0.085 0.000 2.072 149 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 149 E C 2.143 178.756 176.600 0.021 0.000 0.982 149 E CA 0.818 57.242 56.400 0.042 0.000 0.803 149 E CB 0.064 29.766 29.700 0.003 0.000 0.755 149 E HN 0.364 nan 8.360 nan 0.000 0.453 150 K N 0.186 120.586 120.400 -0.000 0.000 2.209 150 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 150 K C 2.064 178.683 176.600 0.030 0.000 1.048 150 K CA 0.987 57.239 56.287 -0.060 0.000 0.940 150 K CB -0.148 32.221 32.500 -0.217 0.000 0.729 150 K HN 0.188 nan 8.250 nan 0.000 0.451 151 Y N 1.199 121.501 120.300 0.003 0.000 2.263 151 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 151 Y C 2.089 178.030 175.900 0.069 0.000 1.130 151 Y CA 1.056 59.186 58.100 0.050 0.000 1.179 151 Y CB -0.351 38.165 38.460 0.094 0.000 0.998 151 Y HN 0.004 nan 8.280 nan 0.000 0.532 152 A N -0.122 122.655 122.820 -0.070 0.000 1.908 152 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 152 A C 2.338 179.823 177.584 -0.165 0.000 1.181 152 A CA 2.216 54.166 52.037 -0.144 0.000 0.627 152 A CB -1.394 17.603 19.000 -0.005 0.000 0.818 152 A HN 0.351 nan 8.150 nan 0.000 0.445 153 V N 0.201 120.049 119.914 -0.109 0.000 2.287 153 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 153 V C 2.648 178.680 176.094 -0.102 0.000 1.053 153 V CA 2.350 64.596 62.300 -0.091 0.000 1.027 153 V CB -0.870 30.905 31.823 -0.080 0.000 0.646 153 V HN 0.541 nan 8.190 nan 0.000 0.447 154 R N -0.354 120.070 120.500 -0.126 0.000 2.105 154 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 154 R C 2.185 178.401 176.300 -0.140 0.000 1.135 154 R CA 1.572 57.610 56.100 -0.104 0.000 0.967 154 R CB -0.630 29.627 30.300 -0.071 0.000 0.861 154 R HN 0.448 nan 8.270 nan 0.000 0.442 155 V N -0.004 119.748 119.914 -0.270 0.000 2.515 155 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 155 V C 2.183 178.225 176.094 -0.086 0.000 1.058 155 V CA 1.948 64.124 62.300 -0.207 0.000 1.064 155 V CB -0.571 31.070 31.823 -0.303 0.000 0.675 155 V HN 0.505 nan 8.190 nan 0.000 0.461 156 G N -0.945 107.809 108.800 -0.076 0.000 2.920 156 G HA2 0.338 4.298 3.960 -0.000 0.000 0.208 156 G HA3 0.338 4.298 3.960 -0.000 0.000 0.208 156 G C 1.207 176.104 174.900 -0.006 0.000 1.159 156 G CA 0.689 45.775 45.100 -0.025 0.000 0.784 156 G HN 0.938 nan 8.290 nan 0.000 0.535 157 G N -1.664 107.127 108.800 -0.016 0.000 2.163 157 G HA2 0.023 3.982 3.960 -0.000 0.000 0.213 157 G HA3 0.023 3.982 3.960 -0.000 0.000 0.213 157 G C 0.676 175.580 174.900 0.008 0.000 0.991 157 G CA 0.144 45.246 45.100 0.003 0.000 0.653 157 G HN 0.979 nan 8.290 nan 0.000 0.518 158 G N -0.829 107.967 108.800 -0.008 0.000 2.537 158 G HA2 0.719 4.679 3.960 -0.000 0.000 0.297 158 G HA3 0.719 4.679 3.960 -0.000 0.000 0.297 158 G C -0.091 174.810 174.900 0.001 0.000 1.310 158 G CA -0.750 44.347 45.100 -0.004 0.000 1.027 158 G HN 0.424 nan 8.290 nan 0.000 0.505 159 R N -1.089 119.416 120.500 0.008 0.000 2.854 159 R HA 0.280 4.620 4.340 -0.000 0.000 0.271 159 R C -0.925 175.362 176.300 -0.023 0.000 0.994 159 R CA -0.743 55.364 56.100 0.012 0.000 0.945 159 R CB 1.919 32.249 30.300 0.049 0.000 1.194 159 R HN 0.629 nan 8.270 nan 0.000 0.476 160 N N 0.546 119.231 118.700 -0.025 0.000 2.456 160 N HA 0.149 4.889 4.740 -0.000 0.000 0.288 160 N C -0.489 174.981 175.510 -0.067 0.000 1.059 160 N CA -0.551 52.459 53.050 -0.067 0.000 0.946 160 N CB 1.012 39.458 38.487 -0.070 0.000 1.150 160 N HN 0.388 nan 8.380 nan 0.000 0.479 161 H N 1.832 120.798 119.070 -0.174 0.000 2.584 161 H HA 0.287 4.843 4.556 -0.000 0.000 0.299 161 H C 0.115 175.346 175.328 -0.162 0.000 1.548 161 H CA -0.642 55.305 56.048 -0.167 0.000 1.544 161 H CB 0.766 30.425 29.762 -0.171 0.000 1.732 161 H HN 0.554 nan 8.280 nan 0.000 0.813 162 R N 0.324 121.021 120.500 0.328 0.000 2.756 162 R HA -0.065 4.275 4.340 -0.000 0.000 0.264 162 R C -0.001 176.252 176.300 -0.078 0.000 1.026 162 R CA 0.177 56.330 56.100 0.089 0.000 1.121 162 R CB 0.106 30.414 30.300 0.013 0.000 0.999 162 R HN 0.504 nan 8.270 nan 0.000 0.449 163 Y N 0.374 120.572 120.300 -0.171 0.000 2.544 163 Y HA 0.205 4.755 4.550 -0.000 0.000 0.286 163 Y C 1.378 177.138 175.900 -0.234 0.000 1.141 163 Y CA 1.278 59.300 58.100 -0.130 0.000 1.299 163 Y CB 0.674 39.145 38.460 0.018 0.000 1.030 163 Y HN 0.950 nan 8.280 nan 0.000 0.543 164 G N -1.917 106.628 108.800 -0.425 0.000 2.494 164 G HA2 0.209 4.169 3.960 -0.000 0.000 0.308 164 G HA3 0.209 4.169 3.960 -0.000 0.000 0.308 164 G C -0.390 174.246 174.900 -0.440 0.000 1.263 164 G CA -0.706 44.145 45.100 -0.416 0.000 0.840 164 G HN -0.062 nan 8.290 nan 0.000 0.479 165 L N 0.563 121.664 121.223 -0.203 0.000 2.558 165 L HA 0.190 4.530 4.340 -0.000 0.000 0.225 165 L C 2.128 178.967 176.870 -0.052 0.000 1.128 165 L CA 0.603 55.391 54.840 -0.086 0.000 0.868 165 L CB -0.296 41.787 42.059 0.040 0.000 1.006 165 L HN 0.527 nan 8.230 nan 0.000 0.454 166 F N -1.038 118.943 119.950 0.052 0.000 2.698 166 F HA 0.106 4.633 4.527 -0.000 0.000 0.295 166 F C 1.384 177.227 175.800 0.071 0.000 1.124 166 F CA -0.169 57.865 58.000 0.056 0.000 1.426 166 F CB -0.344 38.690 39.000 0.056 0.000 1.120 166 F HN 0.084 nan 8.300 nan 0.000 0.583 167 D N -0.180 120.005 120.400 -0.359 0.000 2.479 167 D HA 0.375 5.014 4.640 -0.000 0.000 0.218 167 D C 0.610 176.877 176.300 -0.055 0.000 1.177 167 D CA 0.137 54.091 54.000 -0.077 0.000 0.830 167 D CB 0.496 41.243 40.800 -0.087 0.000 1.014 167 D HN 0.312 nan 8.370 nan 0.000 0.503 168 G N 0.115 108.859 108.800 -0.092 0.000 2.732 168 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 168 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 168 G C -1.431 173.425 174.900 -0.073 0.000 1.448 168 G CA -0.873 44.191 45.100 -0.060 0.000 0.911 168 G HN 0.103 nan 8.290 nan 0.000 0.528 169 I N 1.659 122.185 120.570 -0.073 0.000 2.312 169 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 169 I C -0.517 175.550 176.117 -0.084 0.000 1.008 169 I CA -0.552 60.690 61.300 -0.096 0.000 1.226 169 I CB 1.541 39.478 38.000 -0.105 0.000 1.371 169 I HN 0.194 nan 8.210 nan 0.000 0.468 170 L N 7.957 129.113 121.223 -0.110 0.000 2.518 170 L HA 0.448 4.788 4.340 -0.000 0.000 0.262 170 L C -1.074 175.727 176.870 -0.116 0.000 0.982 170 L CA -0.547 54.244 54.840 -0.081 0.000 0.873 170 L CB 1.270 43.290 42.059 -0.064 0.000 1.198 170 L HN 0.544 nan 8.230 nan 0.000 0.427 171 L N 5.303 126.461 121.223 -0.108 0.000 2.385 171 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 171 L C 0.224 177.151 176.870 0.095 0.000 1.106 171 L CA 0.152 54.940 54.840 -0.088 0.000 0.856 171 L CB 0.325 42.345 42.059 -0.064 0.000 1.186 171 L HN 0.544 nan 8.230 nan 0.000 0.453 172 K N 1.946 122.551 120.400 0.342 0.000 2.177 172 K HA 0.192 4.512 4.320 -0.000 0.000 0.238 172 K C 0.841 177.511 176.600 0.117 0.000 1.015 172 K CA -0.794 55.605 56.287 0.188 0.000 0.922 172 K CB 1.411 33.994 32.500 0.138 0.000 1.127 172 K HN 0.447 nan 8.250 nan 0.000 0.469 173 E N 0.948 121.175 120.200 0.044 0.000 2.086 173 E HA -0.296 4.053 4.350 -0.000 0.000 0.200 173 E C 1.237 177.834 176.600 -0.006 0.000 1.012 173 E CA 1.619 58.032 56.400 0.022 0.000 0.812 173 E CB 0.085 29.789 29.700 0.007 0.000 0.743 173 E HN 0.402 nan 8.360 nan 0.000 0.453 174 N N -0.454 118.204 118.700 -0.070 0.000 2.223 174 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 174 N C 1.542 176.970 175.510 -0.136 0.000 1.016 174 N CA 1.172 54.145 53.050 -0.129 0.000 0.863 174 N CB -0.358 38.005 38.487 -0.206 0.000 0.983 174 N HN 0.413 nan 8.380 nan 0.000 0.429 175 H N 0.083 119.148 119.070 -0.007 0.000 2.307 175 H HA 0.035 4.590 4.556 -0.000 0.000 0.303 175 H C 2.196 177.522 175.328 -0.003 0.000 1.073 175 H CA 1.191 57.235 56.048 -0.006 0.000 1.338 175 H CB -0.115 29.641 29.762 -0.010 0.000 1.389 175 H HN -0.114 nan 8.280 nan 0.000 0.503 176 V N 0.827 120.819 119.914 0.131 0.000 2.250 176 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 176 V C 2.372 178.493 176.094 0.045 0.000 1.060 176 V CA 2.335 64.678 62.300 0.071 0.000 1.030 176 V CB -0.478 31.378 31.823 0.055 0.000 0.643 176 V HN 0.361 nan 8.190 nan 0.000 0.445 177 R N -0.200 120.316 120.500 0.028 0.000 2.148 177 R HA -0.049 4.291 4.340 -0.000 0.000 0.223 177 R C 2.175 178.483 176.300 0.013 0.000 1.088 177 R CA 1.166 57.274 56.100 0.014 0.000 0.985 177 R CB -0.308 29.993 30.300 0.001 0.000 0.880 177 R HN 0.528 nan 8.270 nan 0.000 0.451 178 A N 0.056 122.886 122.820 0.017 0.000 2.014 178 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 178 A C 2.060 179.662 177.584 0.030 0.000 1.163 178 A CA 1.381 53.429 52.037 0.019 0.000 0.652 178 A CB -0.258 18.754 19.000 0.020 0.000 0.808 178 A HN 0.482 nan 8.150 nan 0.000 0.449 179 A N -1.910 120.934 122.820 0.040 0.000 1.887 179 A HA 0.457 4.776 4.320 -0.000 0.000 0.210 179 A C 1.657 179.255 177.584 0.023 0.000 1.221 179 A CA 1.444 53.501 52.037 0.034 0.000 0.635 179 A CB -0.323 18.700 19.000 0.039 0.000 0.881 179 A HN 1.720 nan 8.150 nan 0.000 0.456 180 G N -2.467 106.347 108.800 0.023 0.000 2.165 180 G HA2 0.508 4.468 3.960 -0.000 0.000 0.144 180 G HA3 0.508 4.468 3.960 -0.000 0.000 0.144 180 G C 0.601 175.512 174.900 0.017 0.000 1.049 180 G CA 0.183 45.293 45.100 0.017 0.000 0.741 180 G HN 2.178 nan 8.290 nan 0.000 0.493 181 G N -2.094 106.719 108.800 0.022 0.000 2.317 181 G HA2 0.366 4.326 3.960 -0.000 0.000 0.445 181 G HA3 0.366 4.326 3.960 -0.000 0.000 0.445 181 G C 0.502 175.417 174.900 0.025 0.000 1.486 181 G CA 0.112 45.225 45.100 0.022 0.000 0.991 181 G HN 1.070 nan 8.290 nan 0.000 0.660 182 V N 1.307 121.236 119.914 0.026 0.000 2.515 182 V HA 0.030 4.149 4.120 -0.000 0.000 0.250 182 V C 2.998 179.102 176.094 0.017 0.000 1.058 182 V CA 3.240 65.555 62.300 0.026 0.000 1.064 182 V CB -0.984 30.858 31.823 0.031 0.000 0.675 182 V HN 1.290 nan 8.190 nan 0.000 0.461 183 G N -0.394 108.416 108.800 0.016 0.000 2.524 183 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.215 183 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.215 183 G C 1.513 176.418 174.900 0.007 0.000 1.239 183 G CA 0.983 46.090 45.100 0.011 0.000 0.798 183 G HN 0.521 nan 8.290 nan 0.000 0.557 184 E N 0.475 120.680 120.200 0.009 0.000 2.058 184 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 184 E C 2.828 179.431 176.600 0.005 0.000 0.997 184 E CA 1.056 57.460 56.400 0.007 0.000 0.801 184 E CB -0.289 29.416 29.700 0.009 0.000 0.746 184 E HN 0.312 nan 8.360 nan 0.000 0.450 185 A N 0.532 123.357 122.820 0.009 0.000 1.917 185 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 185 A C 2.389 179.966 177.584 -0.011 0.000 1.182 185 A CA 1.736 53.777 52.037 0.006 0.000 0.633 185 A CB -0.734 18.279 19.000 0.021 0.000 0.819 185 A HN 0.253 nan 8.150 nan 0.000 0.448 186 V N -0.426 119.483 119.914 -0.009 0.000 2.667 186 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 186 V C 2.587 178.670 176.094 -0.017 0.000 1.065 186 V CA 1.961 64.251 62.300 -0.017 0.000 1.083 186 V CB -0.761 31.055 31.823 -0.011 0.000 0.692 186 V HN 0.509 nan 8.190 nan 0.000 0.468 187 R N -0.189 120.305 120.500 -0.010 0.000 2.075 187 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 187 R C 2.544 178.836 176.300 -0.012 0.000 1.114 187 R CA 0.951 57.045 56.100 -0.009 0.000 0.972 187 R CB -0.250 30.048 30.300 -0.004 0.000 0.869 187 R HN 0.447 nan 8.270 nan 0.000 0.437 188 R N 0.341 120.834 120.500 -0.011 0.000 2.096 188 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 188 R C 2.226 178.512 176.300 -0.023 0.000 1.127 188 R CA 1.422 57.515 56.100 -0.012 0.000 0.968 188 R CB -0.258 30.037 30.300 -0.008 0.000 0.861 188 R HN 0.185 nan 8.270 nan 0.000 0.440 189 A N 1.140 123.940 122.820 -0.034 0.000 1.874 189 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 189 A C 1.975 179.532 177.584 -0.044 0.000 1.189 189 A CA 0.874 52.882 52.037 -0.049 0.000 0.615 189 A CB -0.150 18.809 19.000 -0.068 0.000 0.830 189 A HN -0.025 nan 8.150 nan 0.000 0.443 190 K N 0.135 120.514 120.400 -0.035 0.000 2.280 190 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 190 K C 1.995 178.582 176.600 -0.022 0.000 1.047 190 K CA 1.083 57.353 56.287 -0.030 0.000 0.942 190 K CB -0.406 32.081 32.500 -0.022 0.000 0.739 190 K HN 0.433 nan 8.250 nan 0.000 0.457 191 A N 1.431 124.240 122.820 -0.018 0.000 1.968 191 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 191 A C 1.466 179.043 177.584 -0.012 0.000 1.169 191 A CA 1.158 53.187 52.037 -0.012 0.000 0.638 191 A CB -0.054 18.940 19.000 -0.009 0.000 0.812 191 A HN 0.420 nan 8.150 nan 0.000 0.446 192 R N -1.720 118.770 120.500 -0.017 0.000 2.615 192 R HA 0.588 4.928 4.340 -0.000 0.000 0.448 192 R C 0.042 176.327 176.300 -0.025 0.000 1.009 192 R CA 0.222 56.313 56.100 -0.015 0.000 1.111 192 R CB -0.240 30.055 30.300 -0.009 0.000 1.461 192 R HN 0.222 nan 8.270 nan 0.000 0.587 193 A N 2.351 125.147 122.820 -0.040 0.000 2.354 193 A HA 0.514 4.834 4.320 -0.000 0.000 0.269 193 A C -2.071 175.461 177.584 -0.086 0.000 1.109 193 A CA -1.381 50.613 52.037 -0.073 0.000 0.800 193 A CB 0.053 19.000 19.000 -0.089 0.000 1.045 193 A HN 0.110 nan 8.150 nan 0.000 0.489 194 P HA -0.018 nan 4.420 nan 0.000 0.265 194 P C 0.637 177.818 177.300 -0.199 0.000 1.187 194 P CA 0.304 63.278 63.100 -0.210 0.000 0.766 194 P CB 0.298 31.627 31.700 -0.619 0.000 0.820 195 H N 1.650 120.637 119.070 -0.139 0.000 2.545 195 H HA -0.133 4.423 4.556 -0.000 0.000 0.282 195 H C 0.844 176.161 175.328 -0.019 0.000 1.020 195 H CA 1.235 57.256 56.048 -0.046 0.000 1.243 195 H CB -0.897 28.891 29.762 0.043 0.000 1.377 195 H HN 0.624 nan 8.280 nan 0.000 0.581 196 Y N -0.412 119.635 120.300 -0.422 0.000 2.485 196 Y HA 0.521 5.071 4.550 -0.000 0.000 0.260 196 Y C -0.013 175.796 175.900 -0.150 0.000 1.173 196 Y CA -0.923 56.956 58.100 -0.369 0.000 1.252 196 Y CB -0.029 38.199 38.460 -0.388 0.000 1.123 196 Y HN -0.055 nan 8.280 nan 0.000 0.524 197 L N 1.731 122.683 121.223 -0.452 0.000 2.342 197 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 197 L C -0.403 176.368 176.870 -0.166 0.000 1.008 197 L CA -1.170 53.498 54.840 -0.287 0.000 0.818 197 L CB 2.334 44.163 42.059 -0.383 0.000 1.296 197 L HN -0.037 nan 8.230 nan 0.000 0.427 198 K N 1.329 121.663 120.400 -0.110 0.000 2.130 198 K HA 0.485 4.804 4.320 -0.000 0.000 0.268 198 K C -1.004 175.548 176.600 -0.080 0.000 0.983 198 K CA -0.722 55.516 56.287 -0.082 0.000 0.893 198 K CB 2.316 34.777 32.500 -0.066 0.000 1.066 198 K HN 0.225 nan 8.250 nan 0.000 0.450 199 V N 2.813 122.686 119.914 -0.068 0.000 2.432 199 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 199 V C 0.075 176.139 176.094 -0.051 0.000 1.046 199 V CA -0.296 61.965 62.300 -0.064 0.000 0.945 199 V CB 0.821 32.608 31.823 -0.059 0.000 0.992 199 V HN 0.768 nan 8.190 nan 0.000 0.471 200 E N 3.990 124.161 120.200 -0.049 0.000 2.212 200 E HA 0.729 5.079 4.350 -0.000 0.000 0.268 200 E C -1.760 174.820 176.600 -0.032 0.000 0.902 200 E CA -0.561 55.820 56.400 -0.032 0.000 0.779 200 E CB 2.432 32.123 29.700 -0.014 0.000 1.172 200 E HN 0.473 nan 8.360 nan 0.000 0.409 201 V N 3.625 123.527 119.914 -0.021 0.000 2.841 201 V HA 0.372 4.491 4.120 -0.000 0.000 0.310 201 V C -1.471 174.623 176.094 0.000 0.000 1.090 201 V CA -0.535 61.759 62.300 -0.011 0.000 0.930 201 V CB 1.963 33.781 31.823 -0.009 0.000 1.014 201 V HN 0.850 nan 8.190 nan 0.000 0.425 202 E N 5.510 125.720 120.200 0.016 0.000 2.216 202 E HA 0.687 5.037 4.350 -0.000 0.000 0.279 202 E C -0.807 175.822 176.600 0.047 0.000 0.997 202 E CA -0.650 55.765 56.400 0.024 0.000 0.817 202 E CB 2.024 31.741 29.700 0.029 0.000 1.096 202 E HN 0.767 nan 8.360 nan 0.000 0.393 203 V N 0.683 120.636 119.914 0.065 0.000 3.001 203 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 203 V C 0.353 176.598 176.094 0.251 0.000 1.099 203 V CA -1.040 61.334 62.300 0.123 0.000 0.989 203 V CB 1.906 33.797 31.823 0.113 0.000 1.040 203 V HN 0.826 nan 8.190 nan 0.000 0.434 204 R N 1.087 121.725 120.500 0.229 0.000 2.344 204 R HA 0.343 4.683 4.340 -0.000 0.000 0.209 204 R C 0.427 176.766 176.300 0.065 0.000 0.886 204 R CA 0.723 56.946 56.100 0.204 0.000 1.040 204 R CB 0.927 31.270 30.300 0.072 0.000 1.114 204 R HN 0.917 nan 8.270 nan 0.000 0.547 205 S N -0.872 114.903 115.700 0.125 0.000 2.569 205 S HA 0.326 4.796 4.470 -0.000 0.000 0.280 205 S C 0.456 175.164 174.600 0.181 0.000 1.111 205 S CA -0.804 57.409 58.200 0.022 0.000 0.887 205 S CB 1.899 65.093 63.200 -0.011 0.000 1.095 205 S HN -0.006 nan 8.310 nan 0.000 0.476 206 L N 0.832 122.141 121.223 0.144 0.000 2.465 206 L HA 0.154 4.494 4.340 -0.000 0.000 0.224 206 L C 2.472 179.404 176.870 0.104 0.000 1.145 206 L CA 0.858 55.814 54.840 0.194 0.000 0.834 206 L CB -0.425 41.730 42.059 0.160 0.000 0.944 206 L HN 0.865 nan 8.230 nan 0.000 0.451 207 E N 0.623 120.862 120.200 0.066 0.000 2.265 207 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 207 E C 1.813 178.444 176.600 0.052 0.000 0.996 207 E CA 1.235 57.663 56.400 0.046 0.000 0.832 207 E CB 0.113 29.830 29.700 0.027 0.000 0.756 207 E HN 0.505 nan 8.360 nan 0.000 0.491 208 E N -0.911 119.334 120.200 0.075 0.000 2.276 208 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 208 E C 1.711 178.354 176.600 0.072 0.000 0.983 208 E CA 0.265 56.708 56.400 0.072 0.000 0.861 208 E CB 0.017 29.769 29.700 0.086 0.000 0.817 208 E HN 0.189 nan 8.360 nan 0.000 0.485 209 L N 1.557 122.839 121.223 0.099 0.000 2.141 209 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 209 L C 1.879 178.771 176.870 0.037 0.000 1.094 209 L CA 1.749 56.626 54.840 0.062 0.000 0.763 209 L CB -0.039 42.066 42.059 0.078 0.000 0.908 209 L HN -0.053 nan 8.230 nan 0.000 0.437 210 E N -0.257 119.969 120.200 0.044 0.000 2.076 210 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 210 E C 1.988 178.602 176.600 0.023 0.000 0.979 210 E CA 0.940 57.357 56.400 0.029 0.000 0.807 210 E CB -0.083 29.636 29.700 0.031 0.000 0.761 210 E HN 0.648 nan 8.360 nan 0.000 0.454 211 E N 0.123 120.340 120.200 0.027 0.000 2.401 211 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 211 E C 1.454 178.063 176.600 0.016 0.000 1.023 211 E CA 0.734 57.146 56.400 0.021 0.000 0.859 211 E CB 0.183 29.898 29.700 0.025 0.000 0.780 211 E HN 0.162 nan 8.360 nan 0.000 0.523 212 A N -0.024 122.806 122.820 0.016 0.000 1.984 212 A HA 0.129 4.449 4.320 -0.000 0.000 0.203 212 A C 1.927 179.512 177.584 0.002 0.000 1.292 212 A CA -0.203 51.838 52.037 0.008 0.000 0.782 212 A CB -0.240 18.765 19.000 0.007 0.000 0.924 212 A HN 0.209 nan 8.150 nan 0.000 0.475 213 L N -0.195 121.030 121.223 0.003 0.000 2.127 213 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 213 L C 2.435 179.305 176.870 0.001 0.000 1.089 213 L CA 1.801 56.640 54.840 -0.000 0.000 0.757 213 L CB -0.131 41.929 42.059 0.001 0.000 0.899 213 L HN 0.572 nan 8.230 nan 0.000 0.434 214 E N -0.337 119.866 120.200 0.004 0.000 2.452 214 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 214 E C 1.905 178.506 176.600 0.002 0.000 1.022 214 E CA 0.476 56.878 56.400 0.003 0.000 0.890 214 E CB 0.346 30.049 29.700 0.006 0.000 0.918 214 E HN 0.401 nan 8.360 nan 0.000 0.496 215 A N 0.566 123.387 122.820 0.001 0.000 2.209 215 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 215 A C 1.398 178.979 177.584 -0.004 0.000 1.158 215 A CA 0.947 52.983 52.037 -0.001 0.000 0.742 215 A CB -0.418 18.582 19.000 -0.000 0.000 0.790 215 A HN 0.336 nan 8.150 nan 0.000 0.472 216 G N -1.660 107.137 108.800 -0.005 0.000 2.414 216 G HA2 0.234 4.194 3.960 -0.000 0.000 0.256 216 G HA3 0.234 4.194 3.960 -0.000 0.000 0.256 216 G C 0.049 174.941 174.900 -0.013 0.000 1.128 216 G CA 0.139 45.235 45.100 -0.008 0.000 0.944 216 G HN 1.479 nan 8.290 nan 0.000 0.500 217 A N -0.291 122.521 122.820 -0.013 0.000 2.306 217 A HA 0.735 5.055 4.320 -0.000 0.000 0.314 217 A C 0.977 178.550 177.584 -0.019 0.000 1.164 217 A CA 0.090 52.115 52.037 -0.019 0.000 0.822 217 A CB 0.697 19.686 19.000 -0.018 0.000 1.130 217 A HN 0.218 nan 8.150 nan 0.000 0.496 218 D N 0.684 121.069 120.400 -0.025 0.000 2.327 218 D HA 0.162 4.802 4.640 -0.000 0.000 0.205 218 D C 0.071 176.357 176.300 -0.023 0.000 0.989 218 D CA 1.084 55.070 54.000 -0.024 0.000 0.873 218 D CB 0.262 41.042 40.800 -0.033 0.000 0.955 218 D HN 0.438 nan 8.370 nan 0.000 0.515 219 L N 0.488 121.695 121.223 -0.028 0.000 2.434 219 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 219 L C -1.295 175.560 176.870 -0.025 0.000 0.983 219 L CA -1.096 53.728 54.840 -0.027 0.000 0.820 219 L CB 3.038 45.071 42.059 -0.044 0.000 1.361 219 L HN -0.237 nan 8.230 nan 0.000 0.410 220 I N 2.470 123.025 120.570 -0.026 0.000 2.533 220 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 220 I C -1.707 174.381 176.117 -0.048 0.000 1.056 220 I CA -0.514 60.762 61.300 -0.040 0.000 1.057 220 I CB 1.904 39.870 38.000 -0.056 0.000 1.240 220 I HN 0.434 nan 8.210 nan 0.000 0.423 221 L N 8.188 129.384 121.223 -0.045 0.000 2.305 221 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 221 L C -1.414 175.402 176.870 -0.090 0.000 1.013 221 L CA -0.290 54.525 54.840 -0.043 0.000 0.819 221 L CB 1.200 43.257 42.059 -0.004 0.000 1.227 221 L HN 0.534 nan 8.230 nan 0.000 0.417 222 L N 4.524 125.652 121.223 -0.159 0.000 2.268 222 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 222 L C -0.423 176.443 176.870 -0.007 0.000 1.064 222 L CA -0.477 54.178 54.840 -0.308 0.000 0.824 222 L CB 0.709 42.404 42.059 -0.607 0.000 1.202 222 L HN 0.575 nan 8.230 nan 0.000 0.433 223 D N 4.553 125.053 120.400 0.167 0.000 2.347 223 D HA 0.092 4.731 4.640 -0.000 0.000 0.235 223 D C 0.401 176.867 176.300 0.277 0.000 1.149 223 D CA -0.064 54.050 54.000 0.189 0.000 0.850 223 D CB 0.422 41.298 40.800 0.126 0.000 1.061 223 D HN 0.396 nan 8.370 nan 0.000 0.487 224 N N 3.142 121.961 118.700 0.198 0.000 2.725 224 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 224 N C -0.807 174.796 175.510 0.155 0.000 1.031 224 N CA 0.445 53.581 53.050 0.144 0.000 0.720 224 N CB -1.377 37.151 38.487 0.069 0.000 0.930 224 N HN 0.408 nan 8.380 nan 0.000 0.543 225 F N 1.842 121.799 119.950 0.012 0.000 2.541 225 F HA 0.117 4.644 4.527 -0.000 0.000 0.378 225 F C -0.967 174.840 175.800 0.011 0.000 1.068 225 F CA -1.052 56.955 58.000 0.012 0.000 1.199 225 F CB 0.360 39.368 39.000 0.014 0.000 1.091 225 F HN 0.063 nan 8.300 nan 0.000 0.555 226 P HA -0.007 nan 4.420 nan 0.000 0.275 226 P C 0.721 178.069 177.300 0.080 0.000 1.227 226 P CA -0.307 62.800 63.100 0.012 0.000 0.781 226 P CB 1.189 32.859 31.700 -0.049 0.000 0.906 227 L N 2.687 123.951 121.223 0.069 0.000 2.187 227 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 227 L C 1.806 178.719 176.870 0.072 0.000 1.100 227 L CA 1.903 56.790 54.840 0.078 0.000 0.765 227 L CB -0.823 41.266 42.059 0.050 0.000 0.904 227 L HN 0.235 nan 8.230 nan 0.000 0.437 228 E N 0.150 120.380 120.200 0.051 0.000 2.267 228 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 228 E C 2.032 178.677 176.600 0.074 0.000 0.998 228 E CA 1.263 57.690 56.400 0.045 0.000 0.830 228 E CB -0.296 29.417 29.700 0.022 0.000 0.751 228 E HN 0.711 nan 8.360 nan 0.000 0.491 229 A N -0.165 122.729 122.820 0.122 0.000 2.035 229 A HA 0.168 4.487 4.320 -0.000 0.000 0.208 229 A C 1.941 179.693 177.584 0.280 0.000 1.206 229 A CA -0.074 52.100 52.037 0.228 0.000 0.773 229 A CB -0.267 18.898 19.000 0.275 0.000 0.878 229 A HN 0.252 nan 8.150 nan 0.000 0.469 230 L N 0.359 121.731 121.223 0.248 0.000 2.017 230 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 230 L C 2.539 179.448 176.870 0.065 0.000 1.073 230 L CA 1.974 56.898 54.840 0.140 0.000 0.745 230 L CB -0.160 41.971 42.059 0.120 0.000 0.894 230 L HN 0.522 nan 8.230 nan 0.000 0.432 231 R N -1.154 119.384 120.500 0.064 0.000 2.276 231 R HA -0.036 4.304 4.340 -0.000 0.000 0.196 231 R C 1.821 178.142 176.300 0.036 0.000 0.961 231 R CA 0.436 56.558 56.100 0.036 0.000 1.024 231 R CB -0.277 30.041 30.300 0.030 0.000 0.940 231 R HN 0.434 nan 8.270 nan 0.000 0.480 232 E N 1.995 122.228 120.200 0.056 0.000 2.028 232 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 232 E C 1.993 178.619 176.600 0.042 0.000 0.984 232 E CA 1.045 57.476 56.400 0.052 0.000 0.800 232 E CB -0.066 29.677 29.700 0.072 0.000 0.758 232 E HN 0.342 nan 8.360 nan 0.000 0.448 233 A N 0.968 123.818 122.820 0.049 0.000 1.903 233 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 233 A C 2.429 180.004 177.584 -0.015 0.000 1.191 233 A CA 2.103 54.142 52.037 0.004 0.000 0.638 233 A CB -1.061 17.893 19.000 -0.078 0.000 0.823 233 A HN 0.251 nan 8.150 nan 0.000 0.451 234 V N -0.008 119.897 119.914 -0.016 0.000 2.469 234 V HA -0.278 3.841 4.120 -0.000 0.000 0.251 234 V C 2.608 178.697 176.094 -0.008 0.000 1.064 234 V CA 2.342 64.632 62.300 -0.017 0.000 1.066 234 V CB -0.962 30.852 31.823 -0.015 0.000 0.667 234 V HN 0.682 nan 8.190 nan 0.000 0.461 235 R N 0.479 120.980 120.500 0.002 0.000 2.066 235 R HA -0.135 4.204 4.340 -0.000 0.000 0.232 235 R C 2.521 178.824 176.300 0.005 0.000 1.131 235 R CA 1.618 57.720 56.100 0.004 0.000 0.955 235 R CB -0.265 30.042 30.300 0.010 0.000 0.851 235 R HN 0.406 nan 8.270 nan 0.000 0.432 236 R N 0.189 120.694 120.500 0.009 0.000 2.285 236 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 236 R C 1.317 177.619 176.300 0.003 0.000 1.068 236 R CA 0.806 56.912 56.100 0.010 0.000 1.004 236 R CB 0.282 30.594 30.300 0.019 0.000 0.873 236 R HN 0.169 nan 8.270 nan 0.000 0.467 237 V N -0.683 119.229 119.914 -0.004 0.000 3.307 237 V HA 0.158 4.278 4.120 -0.000 0.000 0.253 237 V C 1.329 177.419 176.094 -0.007 0.000 1.149 237 V CA 0.850 63.145 62.300 -0.008 0.000 1.112 237 V CB 0.383 32.196 31.823 -0.017 0.000 0.777 237 V HN 0.573 nan 8.190 nan 0.000 0.464 238 G N 0.861 109.658 108.800 -0.006 0.000 2.269 238 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.277 238 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.277 238 G C 1.037 175.932 174.900 -0.008 0.000 1.008 238 G CA 0.531 45.628 45.100 -0.006 0.000 0.774 238 G HN 1.720 nan 8.290 nan 0.000 0.511 239 G N -1.433 107.360 108.800 -0.011 0.000 2.246 239 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 239 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 239 G C 0.978 175.874 174.900 -0.007 0.000 1.055 239 G CA 1.194 46.286 45.100 -0.012 0.000 0.851 239 G HN 0.915 nan 8.290 nan 0.000 0.500 240 R N -1.115 119.382 120.500 -0.005 0.000 2.090 240 R HA 0.307 4.647 4.340 -0.000 0.000 0.219 240 R C 1.228 177.528 176.300 -0.000 0.000 1.100 240 R CA 1.490 57.588 56.100 -0.003 0.000 0.991 240 R CB 0.309 30.608 30.300 -0.003 0.000 0.893 240 R HN 0.887 nan 8.270 nan 0.000 0.443 241 V N -0.884 119.030 119.914 -0.001 0.000 2.709 241 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 241 V C -2.800 173.300 176.094 0.011 0.000 1.062 241 V CA -3.385 58.917 62.300 0.003 0.000 0.901 241 V CB 2.029 33.849 31.823 -0.005 0.000 1.003 241 V HN -0.118 nan 8.190 nan 0.000 0.425 242 P HA 0.173 nan 4.420 nan 0.000 0.264 242 P C -0.822 176.512 177.300 0.057 0.000 1.173 242 P CA 0.493 63.641 63.100 0.080 0.000 0.761 242 P CB 0.271 32.060 31.700 0.150 0.000 0.794 243 L N 2.531 123.791 121.223 0.062 0.000 2.341 243 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 243 L C 0.463 177.373 176.870 0.067 0.000 1.005 243 L CA -0.355 54.497 54.840 0.020 0.000 0.818 243 L CB 1.700 43.744 42.059 -0.024 0.000 1.259 243 L HN 0.345 nan 8.230 nan 0.000 0.418 244 E N 2.662 122.883 120.200 0.035 0.000 2.216 244 E HA 0.606 4.956 4.350 -0.000 0.000 0.260 244 E C -1.097 175.508 176.600 0.008 0.000 0.880 244 E CA -0.695 55.742 56.400 0.063 0.000 0.765 244 E CB 1.827 31.564 29.700 0.063 0.000 1.174 244 E HN 0.680 nan 8.360 nan 0.000 0.417 245 A N 3.354 126.186 122.820 0.019 0.000 2.328 245 A HA 0.529 4.849 4.320 -0.000 0.000 0.284 245 A C -0.281 177.320 177.584 0.028 0.000 1.160 245 A CA -0.259 51.781 52.037 0.006 0.000 0.818 245 A CB 1.320 20.333 19.000 0.022 0.000 1.087 245 A HN 0.456 nan 8.150 nan 0.000 0.504 246 S N 0.959 116.676 115.700 0.029 0.000 2.627 246 S HA 0.902 5.372 4.470 -0.000 0.000 0.283 246 S C 0.067 174.696 174.600 0.050 0.000 1.127 246 S CA 0.614 58.833 58.200 0.032 0.000 0.863 246 S CB 1.469 64.679 63.200 0.016 0.000 1.121 246 S HN 2.623 nan 8.310 nan 0.000 0.479 247 G N 2.662 111.483 108.800 0.035 0.000 2.255 247 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 247 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 247 G C -0.856 174.067 174.900 0.038 0.000 1.307 247 G CA -0.283 44.841 45.100 0.041 0.000 1.162 247 G HN 0.915 nan 8.290 nan 0.000 0.494 248 N N 1.507 120.234 118.700 0.045 0.000 2.971 248 N HA 0.310 5.050 4.740 -0.000 0.000 0.294 248 N C 0.674 176.223 175.510 0.064 0.000 1.210 248 N CA -0.012 53.067 53.050 0.048 0.000 1.157 248 N CB -0.341 38.172 38.487 0.043 0.000 1.450 248 N HN 0.368 nan 8.380 nan 0.000 0.527 249 M N 1.600 121.243 119.600 0.073 0.000 2.618 249 M HA 0.054 4.534 4.480 -0.000 0.000 0.322 249 M C 0.807 177.210 176.300 0.171 0.000 1.471 249 M CA 0.161 55.527 55.300 0.109 0.000 1.450 249 M CB -0.916 31.743 32.600 0.099 0.000 1.444 249 M HN 0.296 nan 8.290 nan 0.000 0.471 250 T N 0.921 115.556 114.554 0.134 0.000 2.810 250 T HA 0.375 4.725 4.350 -0.000 0.000 0.277 250 T C 1.467 176.215 174.700 0.081 0.000 0.973 250 T CA -0.646 61.527 62.100 0.122 0.000 0.949 250 T CB 0.787 69.687 68.868 0.054 0.000 1.075 250 T HN 0.525 nan 8.240 nan 0.000 0.537 251 L N 1.005 122.173 121.223 -0.093 0.000 2.191 251 L HA 0.094 4.434 4.340 -0.000 0.000 0.212 251 L C 2.522 179.297 176.870 -0.158 0.000 1.103 251 L CA 1.695 56.331 54.840 -0.339 0.000 0.769 251 L CB -0.686 41.145 42.059 -0.380 0.000 0.908 251 L HN 0.775 nan 8.230 nan 0.000 0.438 252 E N -0.132 120.028 120.200 -0.066 0.000 2.075 252 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 252 E C 2.202 178.803 176.600 0.001 0.000 0.969 252 E CA 0.241 56.621 56.400 -0.033 0.000 0.815 252 E CB 0.099 29.786 29.700 -0.021 0.000 0.776 252 E HN 0.347 nan 8.360 nan 0.000 0.457 253 R N 0.079 120.594 120.500 0.025 0.000 2.285 253 R HA 0.002 4.341 4.340 -0.000 0.000 0.213 253 R C 1.877 178.217 176.300 0.065 0.000 1.068 253 R CA 0.659 56.787 56.100 0.046 0.000 1.004 253 R CB 0.073 30.407 30.300 0.056 0.000 0.873 253 R HN 0.150 nan 8.270 nan 0.000 0.467 254 A N 1.189 124.057 122.820 0.080 0.000 1.887 254 A HA -0.066 4.253 4.320 -0.000 0.000 0.210 254 A C 1.965 179.594 177.584 0.074 0.000 1.221 254 A CA 0.587 52.697 52.037 0.122 0.000 0.635 254 A CB -0.164 18.996 19.000 0.267 0.000 0.881 254 A HN 0.118 nan 8.150 nan 0.000 0.456 255 K N 0.087 120.505 120.400 0.031 0.000 2.209 255 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 255 K C 1.993 178.600 176.600 0.012 0.000 1.048 255 K CA 1.155 57.448 56.287 0.010 0.000 0.940 255 K CB -0.260 32.225 32.500 -0.025 0.000 0.729 255 K HN 0.360 nan 8.250 nan 0.000 0.451 256 A N 1.208 124.038 122.820 0.016 0.000 1.855 256 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 256 A C 2.368 179.965 177.584 0.022 0.000 1.191 256 A CA 1.756 53.804 52.037 0.017 0.000 0.613 256 A CB -0.903 18.111 19.000 0.022 0.000 0.829 256 A HN 0.454 nan 8.150 nan 0.000 0.442 257 A N -0.083 122.756 122.820 0.032 0.000 1.908 257 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 257 A C 2.493 180.085 177.584 0.013 0.000 1.181 257 A CA 2.321 54.375 52.037 0.028 0.000 0.627 257 A CB -1.059 17.964 19.000 0.039 0.000 0.818 257 A HN 1.145 nan 8.150 nan 0.000 0.445 258 A N -0.574 122.255 122.820 0.015 0.000 1.972 258 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 258 A C 1.932 179.511 177.584 -0.007 0.000 1.169 258 A CA 1.641 53.677 52.037 -0.001 0.000 0.635 258 A CB -0.349 18.655 19.000 0.006 0.000 0.810 258 A HN 0.516 nan 8.150 nan 0.000 0.446 259 E N -0.111 120.088 120.200 -0.000 0.000 2.107 259 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 259 E C 2.265 178.864 176.600 -0.002 0.000 0.982 259 E CA 1.082 57.481 56.400 -0.003 0.000 0.809 259 E CB -0.554 29.146 29.700 0.001 0.000 0.756 259 E HN 0.573 nan 8.360 nan 0.000 0.459 260 A N 0.288 123.109 122.820 0.003 0.000 2.070 260 A HA 0.041 4.361 4.320 -0.000 0.000 0.220 260 A C 1.851 179.431 177.584 -0.006 0.000 1.159 260 A CA 1.767 53.806 52.037 0.004 0.000 0.656 260 A CB -0.336 18.672 19.000 0.013 0.000 0.800 260 A HN 0.364 nan 8.150 nan 0.000 0.453 261 G N -1.849 106.942 108.800 -0.015 0.000 2.184 261 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.206 261 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.206 261 G C 0.456 175.332 174.900 -0.041 0.000 0.995 261 G CA 0.349 45.432 45.100 -0.027 0.000 0.651 261 G HN 1.674 nan 8.290 nan 0.000 0.511 262 V N -1.213 118.679 119.914 -0.035 0.000 3.367 262 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 262 V C 1.169 177.210 176.094 -0.089 0.000 1.131 262 V CA 1.548 63.822 62.300 -0.042 0.000 1.233 262 V CB 0.539 32.351 31.823 -0.018 0.000 1.021 262 V HN 0.181 nan 8.190 nan 0.000 0.497 263 D N 0.111 120.442 120.400 -0.114 0.000 2.277 263 D HA 0.208 4.847 4.640 -0.000 0.000 0.209 263 D C -0.417 175.537 176.300 -0.577 0.000 0.970 263 D CA 1.169 54.972 54.000 -0.329 0.000 0.874 263 D CB 0.064 40.696 40.800 -0.280 0.000 0.982 263 D HN 0.704 nan 8.370 nan 0.000 0.504 264 Y N -0.676 119.605 120.300 -0.030 0.000 2.534 264 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 264 Y C -0.883 175.007 175.900 -0.017 0.000 1.031 264 Y CA -1.266 56.816 58.100 -0.030 0.000 1.022 264 Y CB 2.132 40.561 38.460 -0.052 0.000 1.292 264 Y HN -0.405 nan 8.280 nan 0.000 0.459 265 V N 2.425 122.430 119.914 0.152 0.000 2.380 265 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 265 V C -0.715 175.417 176.094 0.063 0.000 1.015 265 V CA -0.958 61.398 62.300 0.093 0.000 0.834 265 V CB 1.501 33.375 31.823 0.085 0.000 1.009 265 V HN 0.799 nan 8.190 nan 0.000 0.428 266 S N 4.432 120.162 115.700 0.050 0.000 2.430 266 S HA 0.614 5.083 4.470 -0.000 0.000 0.289 266 S C -0.488 174.086 174.600 -0.044 0.000 1.143 266 S CA -0.628 57.578 58.200 0.010 0.000 1.067 266 S CB 1.281 64.510 63.200 0.050 0.000 0.964 266 S HN 0.399 nan 8.310 nan 0.000 0.485 267 V N 4.271 124.111 119.914 -0.123 0.000 2.311 267 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 267 V C 1.422 177.425 176.094 -0.153 0.000 1.022 267 V CA -0.395 61.798 62.300 -0.178 0.000 0.830 267 V CB 0.620 32.166 31.823 -0.462 0.000 1.012 267 V HN 1.097 nan 8.190 nan 0.000 0.452 268 G N 3.215 111.955 108.800 -0.100 0.000 2.679 268 G HA2 0.020 3.980 3.960 -0.000 0.000 0.212 268 G HA3 0.020 3.980 3.960 -0.000 0.000 0.212 268 G C 1.279 176.150 174.900 -0.048 0.000 1.137 268 G CA 0.833 45.870 45.100 -0.104 0.000 0.787 268 G HN 0.816 nan 8.290 nan 0.000 0.534 269 A N 0.220 123.020 122.820 -0.032 0.000 2.178 269 A HA 0.347 4.667 4.320 -0.000 0.000 0.211 269 A C 2.128 179.711 177.584 -0.002 0.000 1.157 269 A CA 0.055 52.110 52.037 0.029 0.000 0.780 269 A CB -0.122 18.916 19.000 0.063 0.000 0.828 269 A HN 0.333 nan 8.150 nan 0.000 0.476 270 L N -0.110 121.060 121.223 -0.089 0.000 2.265 270 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 270 L C 2.117 178.964 176.870 -0.037 0.000 1.117 270 L CA 1.704 56.484 54.840 -0.099 0.000 0.782 270 L CB -0.275 41.677 42.059 -0.177 0.000 0.914 270 L HN 0.652 nan 8.230 nan 0.000 0.441 271 T N -8.380 106.170 114.554 -0.007 0.000 3.130 271 T HA 0.057 4.407 4.350 -0.000 0.000 0.288 271 T C 1.061 175.816 174.700 0.091 0.000 0.936 271 T CA -0.332 61.779 62.100 0.019 0.000 0.897 271 T CB -0.040 68.826 68.868 -0.003 0.000 1.178 271 T HN 0.081 nan 8.240 nan 0.000 0.543 272 H N 2.165 121.210 119.070 -0.041 0.000 2.705 272 H HA 0.464 5.020 4.556 -0.000 0.000 0.269 272 H C 0.419 175.734 175.328 -0.022 0.000 0.998 272 H CA 0.408 56.437 56.048 -0.033 0.000 1.193 272 H CB 0.734 30.477 29.762 -0.033 0.000 1.485 272 H HN 0.461 nan 8.280 nan 0.000 0.521 273 S N -0.886 114.835 115.700 0.036 0.000 2.751 273 S HA 0.548 5.018 4.470 -0.000 0.000 0.148 273 S C -0.695 173.915 174.600 0.018 0.000 1.057 273 S CA -0.327 57.874 58.200 0.001 0.000 1.103 273 S CB -0.382 62.829 63.200 0.019 0.000 1.709 273 S HN 0.334 nan 8.310 nan 0.000 0.484 274 A N 2.154 124.978 122.820 0.006 0.000 2.340 274 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 274 A C -0.117 177.467 177.584 0.000 0.000 1.195 274 A CA -0.767 51.279 52.037 0.014 0.000 0.769 274 A CB 0.805 19.814 19.000 0.014 0.000 1.163 274 A HN 0.528 nan 8.150 nan 0.000 0.472 275 K N 1.668 122.070 120.400 0.005 0.000 2.382 275 K HA 0.424 4.744 4.320 -0.000 0.000 0.275 275 K C 0.597 177.196 176.600 -0.002 0.000 1.009 275 K CA 0.116 56.401 56.287 -0.003 0.000 0.970 275 K CB 0.984 33.484 32.500 0.001 0.000 0.934 275 K HN 0.785 nan 8.250 nan 0.000 0.479 276 A N 2.617 125.432 122.820 -0.010 0.000 2.445 276 A HA 0.093 4.413 4.320 -0.000 0.000 0.242 276 A C -0.363 177.222 177.584 0.002 0.000 1.075 276 A CA -0.446 51.586 52.037 -0.008 0.000 0.777 276 A CB 0.144 19.133 19.000 -0.018 0.000 1.013 276 A HN 0.613 nan 8.150 nan 0.000 0.493 277 L N 2.114 123.342 121.223 0.008 0.000 2.315 277 L HA 0.171 4.511 4.340 -0.000 0.000 0.283 277 L C 0.236 177.115 176.870 0.015 0.000 1.089 277 L CA -0.158 54.691 54.840 0.015 0.000 0.833 277 L CB 0.391 42.464 42.059 0.024 0.000 1.170 277 L HN 0.700 nan 8.230 nan 0.000 0.442 278 D N 5.719 126.127 120.400 0.014 0.000 2.479 278 D HA 0.072 4.712 4.640 -0.000 0.000 0.257 278 D C -0.724 175.589 176.300 0.021 0.000 1.230 278 D CA 0.741 54.749 54.000 0.014 0.000 0.912 278 D CB 0.154 40.961 40.800 0.011 0.000 1.130 278 D HN 0.486 nan 8.370 nan 0.000 0.515 279 L N 1.945 123.182 121.223 0.024 0.000 2.327 279 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 279 L C -0.116 176.776 176.870 0.036 0.000 1.024 279 L CA -0.733 54.127 54.840 0.034 0.000 0.825 279 L CB 2.367 44.453 42.059 0.046 0.000 1.386 279 L HN 0.190 nan 8.230 nan 0.000 0.417 280 S N 1.052 116.777 115.700 0.042 0.000 2.570 280 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 280 S C -1.502 173.129 174.600 0.052 0.000 1.149 280 S CA -0.573 57.652 58.200 0.043 0.000 0.837 280 S CB 2.353 65.570 63.200 0.029 0.000 1.124 280 S HN 0.510 nan 8.310 nan 0.000 0.465 281 L N 2.840 124.098 121.223 0.058 0.000 2.319 281 L HA 0.732 5.072 4.340 -0.000 0.000 0.281 281 L C -1.514 175.376 176.870 0.033 0.000 1.005 281 L CA -0.659 54.216 54.840 0.059 0.000 0.828 281 L CB 0.871 42.997 42.059 0.112 0.000 1.227 281 L HN 0.709 nan 8.230 nan 0.000 0.415 282 L N 5.798 127.027 121.223 0.011 0.000 2.333 282 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 282 L C -0.858 176.005 176.870 -0.012 0.000 1.004 282 L CA -0.725 54.117 54.840 0.002 0.000 0.820 282 L CB 1.958 44.017 42.059 -0.000 0.000 1.247 282 L HN 0.392 nan 8.230 nan 0.000 0.416 283 V N 5.867 125.776 119.914 -0.008 0.000 2.521 283 V HA 0.028 4.148 4.120 -0.000 0.000 0.286 283 V C 0.992 177.074 176.094 -0.019 0.000 1.034 283 V CA 0.208 62.498 62.300 -0.017 0.000 1.045 283 V CB 1.228 33.046 31.823 -0.009 0.000 0.974 283 V HN 0.732 nan 8.190 nan 0.000 0.480 284 V N 2.347 122.244 119.914 -0.027 0.000 3.578 284 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 284 V C 0.600 176.681 176.094 -0.022 0.000 1.376 284 V CA 0.085 62.370 62.300 -0.024 0.000 1.083 284 V CB -0.326 31.479 31.823 -0.030 0.000 0.911 284 V HN 0.823 nan 8.190 nan 0.000 0.433 285 R N 0.731 121.217 120.500 -0.023 0.000 2.937 285 R HA 0.398 4.738 4.340 -0.000 0.000 0.273 285 R C -3.219 173.071 176.300 -0.018 0.000 1.176 285 R CA -0.975 55.113 56.100 -0.019 0.000 1.132 285 R CB 2.119 32.405 30.300 -0.022 0.000 1.270 285 R HN 0.114 nan 8.270 nan 0.000 0.425 286 P HA 0.000 nan 4.420 nan 0.000 0.216 286 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 286 P CB 0.000 31.697 31.700 -0.005 0.000 0.726