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 1vqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.073 120.566 120.500 -0.012 0.000 2.832 2 R HA 0.582 4.922 4.340 -0.000 0.000 0.271 2 R C -0.070 176.218 176.300 -0.019 0.000 0.996 2 R CA -0.968 55.126 56.100 -0.010 0.000 0.977 2 R CB 1.499 31.800 30.300 0.001 0.000 1.168 2 R HN 0.415 nan 8.270 nan 0.000 0.482 3 R N 2.250 122.738 120.500 -0.020 0.000 2.590 3 R HA 0.134 4.474 4.340 -0.000 0.000 0.274 3 R C 0.649 176.933 176.300 -0.025 0.000 1.061 3 R CA -0.096 55.984 56.100 -0.033 0.000 1.081 3 R CB -0.126 30.153 30.300 -0.035 0.000 0.984 3 R HN 0.601 nan 8.270 nan 0.000 0.448 4 I N -1.096 119.449 120.570 -0.043 0.000 2.945 4 I HA -0.006 4.164 4.170 -0.000 0.000 0.292 4 I C 1.642 177.752 176.117 -0.011 0.000 1.093 4 I CA -0.576 60.715 61.300 -0.015 0.000 1.336 4 I CB 0.618 38.586 38.000 -0.053 0.000 1.435 4 I HN 0.619 nan 8.210 nan 0.000 0.593 5 Q N 2.698 122.517 119.800 0.032 0.000 2.112 5 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 5 Q C 1.922 177.883 176.000 -0.065 0.000 0.987 5 Q CA 2.510 58.335 55.803 0.036 0.000 0.858 5 Q CB -0.505 28.291 28.738 0.098 0.000 0.905 5 Q HN 1.056 nan 8.270 nan 0.000 0.420 6 G N -0.112 108.656 108.800 -0.053 0.000 2.479 6 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 6 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 6 G C 1.128 175.937 174.900 -0.152 0.000 1.115 6 G CA 0.825 45.867 45.100 -0.095 0.000 0.757 6 G HN 0.449 nan 8.290 nan 0.000 0.560 7 Q N -0.808 118.910 119.800 -0.137 0.000 2.250 7 Q HA 0.090 4.430 4.340 -0.000 0.000 0.200 7 Q C 2.782 178.667 176.000 -0.192 0.000 0.941 7 Q CA 0.241 55.961 55.803 -0.138 0.000 0.872 7 Q CB 0.085 28.767 28.738 -0.094 0.000 0.965 7 Q HN 0.195 nan 8.270 nan 0.000 0.480 8 R N 0.725 121.086 120.500 -0.232 0.000 2.092 8 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 8 R C 2.020 177.899 176.300 -0.701 0.000 1.119 8 R CA 1.144 57.068 56.100 -0.293 0.000 0.970 8 R CB -0.144 30.089 30.300 -0.112 0.000 0.864 8 R HN 0.151 nan 8.270 nan 0.000 0.440 9 R N -0.930 118.956 120.500 -1.022 0.000 2.096 9 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 9 R C 2.270 178.284 176.300 -0.477 0.000 1.139 9 R CA 1.592 57.008 56.100 -1.140 0.000 0.952 9 R CB -0.827 29.121 30.300 -0.588 0.000 0.854 9 R HN 0.395 nan 8.270 nan 0.000 0.436 10 G N 1.021 109.645 108.800 -0.292 0.000 2.485 10 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 10 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 10 G C 1.287 176.125 174.900 -0.104 0.000 1.115 10 G CA 0.534 45.544 45.100 -0.151 0.000 0.751 10 G HN 0.315 nan 8.290 nan 0.000 0.567 11 R N 0.073 120.504 120.500 -0.115 0.000 2.285 11 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 11 R C 1.802 178.102 176.300 0.000 0.000 1.068 11 R CA 0.395 56.469 56.100 -0.044 0.000 1.004 11 R CB -0.207 30.078 30.300 -0.025 0.000 0.873 11 R HN 0.355 nan 8.270 nan 0.000 0.467 12 G N 2.158 110.962 108.800 0.006 0.000 2.305 12 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 12 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 12 G C 0.258 175.226 174.900 0.114 0.000 1.036 12 G CA 0.606 45.747 45.100 0.069 0.000 0.887 12 G HN 0.463 nan 8.290 nan 0.000 0.505 13 T N -2.780 111.886 114.554 0.187 0.000 2.828 13 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 13 T C 1.608 176.398 174.700 0.150 0.000 1.019 13 T CA 0.638 62.836 62.100 0.163 0.000 1.031 13 T CB 1.704 70.687 68.868 0.191 0.000 1.001 13 T HN 0.704 nan 8.240 nan 0.000 0.531 14 S N 0.857 116.596 115.700 0.065 0.000 2.378 14 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 14 S C 2.107 176.690 174.600 -0.029 0.000 1.052 14 S CA 2.364 60.575 58.200 0.018 0.000 1.084 14 S CB -1.435 61.760 63.200 -0.008 0.000 0.950 14 S HN 0.869 nan 8.310 nan 0.000 0.440 15 T N 0.544 115.028 114.554 -0.116 0.000 2.760 15 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 15 T C 1.051 175.472 174.700 -0.465 0.000 1.047 15 T CA 1.758 63.645 62.100 -0.355 0.000 1.139 15 T CB -0.417 68.084 68.868 -0.612 0.000 0.855 15 T HN 0.564 nan 8.240 nan 0.000 0.471 16 F N -0.061 119.899 119.950 0.016 0.000 2.721 16 F HA 0.355 4.882 4.527 -0.000 0.000 0.301 16 F C 1.371 177.182 175.800 0.018 0.000 1.096 16 F CA -0.571 57.441 58.000 0.020 0.000 1.308 16 F CB 0.162 39.172 39.000 0.017 0.000 1.086 16 F HN -0.216 nan 8.300 nan 0.000 0.587 17 R N 0.900 121.485 120.500 0.140 0.000 2.637 17 R HA 0.590 4.930 4.340 -0.000 0.000 0.269 17 R C 0.061 176.385 176.300 0.040 0.000 1.089 17 R CA -0.283 55.870 56.100 0.087 0.000 1.177 17 R CB 0.654 30.989 30.300 0.058 0.000 1.091 17 R HN 0.101 nan 8.270 nan 0.000 0.540 18 A N 2.670 125.499 122.820 0.015 0.000 2.316 18 A HA 0.329 4.649 4.320 -0.000 0.000 0.284 18 A C -1.977 175.481 177.584 -0.210 0.000 1.115 18 A CA -1.516 50.490 52.037 -0.052 0.000 0.812 18 A CB 0.364 19.383 19.000 0.031 0.000 1.064 18 A HN 0.554 nan 8.150 nan 0.000 0.489 19 P HA 0.061 nan 4.420 nan 0.000 0.232 19 P C 0.511 177.296 177.300 -0.858 0.000 1.738 19 P CA 0.149 62.977 63.100 -0.454 0.000 0.948 19 P CB -0.118 31.354 31.700 -0.380 0.000 1.943 20 S N 1.178 116.518 115.700 -0.599 0.000 2.392 20 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 20 S C 1.778 176.219 174.600 -0.265 0.000 1.041 20 S CA 1.512 59.433 58.200 -0.464 0.000 1.026 20 S CB -1.061 62.071 63.200 -0.113 0.000 0.845 20 S HN 0.637 nan 8.310 nan 0.000 0.465 21 H N 0.581 119.555 119.070 -0.160 0.000 2.543 21 H HA 0.141 4.697 4.556 -0.000 0.000 0.286 21 H C 1.564 176.862 175.328 -0.050 0.000 1.037 21 H CA 0.819 56.823 56.048 -0.073 0.000 1.250 21 H CB -0.257 29.471 29.762 -0.057 0.000 1.373 21 H HN 0.349 nan 8.280 nan 0.000 0.580 22 R N -0.369 119.773 120.500 -0.597 0.000 2.365 22 R HA 0.168 4.508 4.340 -0.000 0.000 0.223 22 R C -0.079 176.215 176.300 -0.011 0.000 0.899 22 R CA -0.271 55.636 56.100 -0.322 0.000 1.059 22 R CB 0.499 30.552 30.300 -0.411 0.000 1.086 22 R HN 0.289 nan 8.270 nan 0.000 0.522 23 Y N 1.075 121.304 120.300 -0.119 0.000 2.397 23 Y HA -0.024 4.526 4.550 -0.000 0.000 0.335 23 Y C 1.540 177.413 175.900 -0.045 0.000 1.213 23 Y CA -0.347 57.711 58.100 -0.070 0.000 1.391 23 Y CB 1.082 39.507 38.460 -0.058 0.000 1.293 23 Y HN -0.125 nan 8.280 nan 0.000 0.557 24 K N 2.063 122.525 120.400 0.105 0.000 2.017 24 K HA 0.231 4.551 4.320 -0.000 0.000 0.207 24 K C -0.068 176.549 176.600 0.029 0.000 1.035 24 K CA 0.861 57.175 56.287 0.044 0.000 0.947 24 K CB 0.098 32.601 32.500 0.006 0.000 0.749 24 K HN 0.653 nan 8.250 nan 0.000 0.443 25 A N 1.238 124.055 122.820 -0.005 0.000 2.610 25 A HA 0.193 4.513 4.320 -0.000 0.000 0.291 25 A C -1.926 175.636 177.584 -0.036 0.000 1.086 25 A CA -0.803 51.229 52.037 -0.007 0.000 0.677 25 A CB 1.309 20.307 19.000 -0.004 0.000 1.278 25 A HN 0.314 nan 8.150 nan 0.000 0.414 26 D N 1.912 122.295 120.400 -0.028 0.000 2.411 26 D HA 0.256 4.896 4.640 -0.000 0.000 0.225 26 D C -0.377 175.888 176.300 -0.058 0.000 1.156 26 D CA -0.236 53.735 54.000 -0.048 0.000 0.874 26 D CB 0.464 41.244 40.800 -0.033 0.000 1.034 26 D HN 0.457 nan 8.370 nan 0.000 0.502 27 L N 3.120 124.296 121.223 -0.079 0.000 2.697 27 L HA 0.129 4.469 4.340 -0.000 0.000 0.239 27 L C 0.784 177.575 176.870 -0.131 0.000 1.430 27 L CA 0.128 54.919 54.840 -0.081 0.000 1.193 27 L CB -0.835 41.173 42.059 -0.085 0.000 1.516 27 L HN 0.235 nan 8.230 nan 0.000 0.439 28 E N -0.141 119.990 120.200 -0.116 0.000 2.301 28 E HA 0.208 4.558 4.350 -0.000 0.000 0.275 28 E C -0.110 176.427 176.600 -0.106 0.000 1.030 28 E CA -0.845 55.456 56.400 -0.165 0.000 0.852 28 E CB 0.932 30.570 29.700 -0.104 0.000 1.060 28 E HN 0.269 nan 8.360 nan 0.000 0.401 29 H N 2.010 121.065 119.070 -0.024 0.000 2.998 29 H HA 0.012 4.568 4.556 -0.000 0.000 0.353 29 H C 0.535 175.830 175.328 -0.056 0.000 1.099 29 H CA 0.611 56.646 56.048 -0.022 0.000 1.393 29 H CB 0.329 30.080 29.762 -0.019 0.000 1.343 29 H HN 0.263 nan 8.280 nan 0.000 0.609 30 R N 1.568 122.096 120.500 0.047 0.000 2.738 30 R HA 0.092 4.432 4.340 -0.000 0.000 0.268 30 R C 0.124 176.382 176.300 -0.070 0.000 1.062 30 R CA -0.127 55.908 56.100 -0.107 0.000 1.158 30 R CB 0.576 30.672 30.300 -0.339 0.000 1.046 30 R HN 0.497 nan 8.270 nan 0.000 0.493 31 K N 1.542 121.887 120.400 -0.092 0.000 2.281 31 K HA 0.261 4.581 4.320 -0.000 0.000 0.272 31 K C -0.896 175.656 176.600 -0.080 0.000 1.048 31 K CA -0.413 55.837 56.287 -0.062 0.000 0.898 31 K CB 1.672 34.143 32.500 -0.048 0.000 1.128 31 K HN 0.183 nan 8.250 nan 0.000 0.460 32 V N 3.549 123.424 119.914 -0.064 0.000 2.427 32 V HA 0.049 4.169 4.120 -0.000 0.000 0.286 32 V C 0.823 176.894 176.094 -0.038 0.000 1.034 32 V CA -0.553 61.712 62.300 -0.058 0.000 0.893 32 V CB 1.466 33.259 31.823 -0.050 0.000 0.982 32 V HN 0.728 nan 8.190 nan 0.000 0.452 33 E N 1.889 122.069 120.200 -0.033 0.000 2.049 33 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 33 E C 0.611 177.201 176.600 -0.018 0.000 1.007 33 E CA 1.621 58.008 56.400 -0.023 0.000 0.809 33 E CB 0.077 29.766 29.700 -0.018 0.000 0.749 33 E HN 0.805 nan 8.360 nan 0.000 0.450 34 D N -4.953 115.437 120.400 -0.016 0.000 3.105 34 D HA 0.175 4.815 4.640 -0.000 0.000 0.297 34 D C 0.394 176.690 176.300 -0.007 0.000 1.148 34 D CA 0.617 54.610 54.000 -0.011 0.000 0.721 34 D CB 0.126 40.921 40.800 -0.009 0.000 1.295 34 D HN 0.256 nan 8.370 nan 0.000 0.457 35 G N 1.511 110.308 108.800 -0.004 0.000 2.358 35 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.224 35 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.224 35 G C 0.609 175.511 174.900 0.004 0.000 1.073 35 G CA 1.212 46.313 45.100 0.001 0.000 0.635 35 G HN 1.575 nan 8.290 nan 0.000 0.509 36 D N -1.846 118.556 120.400 0.003 0.000 2.876 36 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 36 D C 1.744 178.058 176.300 0.023 0.000 1.014 36 D CA 2.534 56.541 54.000 0.011 0.000 1.012 36 D CB -1.753 39.053 40.800 0.010 0.000 1.080 36 D HN 1.908 nan 8.370 nan 0.000 0.438 37 V N -1.248 118.678 119.914 0.020 0.000 3.362 37 V HA 0.056 4.176 4.120 -0.000 0.000 0.275 37 V C 1.067 177.189 176.094 0.048 0.000 1.208 37 V CA 0.611 62.928 62.300 0.028 0.000 1.195 37 V CB -0.795 31.040 31.823 0.020 0.000 0.843 37 V HN 0.352 nan 8.190 nan 0.000 0.556 38 I N 2.114 122.721 120.570 0.060 0.000 2.312 38 I HA 0.724 4.894 4.170 -0.000 0.000 0.291 38 I C 0.426 176.658 176.117 0.193 0.000 1.031 38 I CA 0.024 61.395 61.300 0.118 0.000 1.293 38 I CB 0.383 38.423 38.000 0.066 0.000 1.403 38 I HN 0.425 nan 8.210 nan 0.000 0.484 39 A N 4.857 127.807 122.820 0.216 0.000 2.454 39 A HA 0.964 5.284 4.320 -0.000 0.000 0.302 39 A C -0.213 177.408 177.584 0.061 0.000 1.079 39 A CA -0.414 51.703 52.037 0.134 0.000 0.731 39 A CB 2.033 21.063 19.000 0.050 0.000 1.299 39 A HN 0.769 nan 8.150 nan 0.000 0.413 40 G N -0.661 108.000 108.800 -0.231 0.000 2.695 40 G HA2 0.631 4.591 3.960 -0.000 0.000 0.290 40 G HA3 0.631 4.591 3.960 -0.000 0.000 0.290 40 G C -1.180 173.510 174.900 -0.350 0.000 1.410 40 G CA -0.418 44.365 45.100 -0.529 0.000 0.844 40 G HN 0.772 nan 8.290 nan 0.000 0.478 41 T N 0.587 114.967 114.554 -0.291 0.000 2.812 41 T HA 0.410 4.760 4.350 -0.000 0.000 0.282 41 T C 0.099 174.699 174.700 -0.166 0.000 0.990 41 T CA -0.318 61.676 62.100 -0.178 0.000 0.960 41 T CB 1.684 70.488 68.868 -0.107 0.000 0.948 41 T HN 0.443 nan 8.240 nan 0.000 0.438 42 V N 4.560 124.396 119.914 -0.130 0.000 2.434 42 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 42 V C 1.335 177.389 176.094 -0.067 0.000 1.005 42 V CA 0.383 62.626 62.300 -0.095 0.000 1.089 42 V CB 0.278 32.061 31.823 -0.066 0.000 0.978 42 V HN 0.845 nan 8.190 nan 0.000 0.474 43 V N 3.341 123.219 119.914 -0.060 0.000 3.174 43 V HA 0.171 4.291 4.120 -0.000 0.000 0.254 43 V C 0.423 176.502 176.094 -0.024 0.000 1.120 43 V CA 1.158 63.434 62.300 -0.039 0.000 1.114 43 V CB 0.078 31.881 31.823 -0.034 0.000 0.756 43 V HN 1.061 nan 8.190 nan 0.000 0.467 44 D N -1.804 118.582 120.400 -0.022 0.000 2.783 44 D HA 0.274 4.914 4.640 -0.000 0.000 0.253 44 D C -1.766 174.529 176.300 -0.008 0.000 1.206 44 D CA -0.462 53.531 54.000 -0.011 0.000 0.740 44 D CB 1.293 42.091 40.800 -0.005 0.000 1.313 44 D HN -0.181 nan 8.370 nan 0.000 0.427 45 I N 2.359 122.928 120.570 -0.002 0.000 2.362 45 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 45 I C 0.274 176.399 176.117 0.014 0.000 0.994 45 I CA -0.382 60.919 61.300 0.002 0.000 1.158 45 I CB 1.090 39.092 38.000 0.002 0.000 1.315 45 I HN 0.389 nan 8.210 nan 0.000 0.451 46 E N 3.388 123.598 120.200 0.016 0.000 2.339 46 E HA 0.372 4.722 4.350 -0.000 0.000 0.262 46 E C -1.148 175.484 176.600 0.054 0.000 0.934 46 E CA -0.930 55.492 56.400 0.037 0.000 0.802 46 E CB 2.232 31.947 29.700 0.026 0.000 1.275 46 E HN 0.483 nan 8.360 nan 0.000 0.427 47 H N 0.681 119.743 119.070 -0.014 0.000 2.527 47 H HA 0.130 4.686 4.556 -0.000 0.000 0.321 47 H C -1.136 174.178 175.328 -0.024 0.000 1.087 47 H CA -0.372 55.665 56.048 -0.019 0.000 1.337 47 H CB 0.859 30.612 29.762 -0.015 0.000 1.440 47 H HN 0.232 nan 8.280 nan 0.000 0.490 48 D N 5.908 125.963 120.400 -0.575 0.000 2.396 48 D HA 0.169 4.809 4.640 -0.000 0.000 0.225 48 D C -1.856 174.085 176.300 -0.598 0.000 1.121 48 D CA -2.592 51.151 54.000 -0.430 0.000 0.853 48 D CB 1.619 42.240 40.800 -0.297 0.000 1.043 48 D HN 0.418 nan 8.370 nan 0.000 0.500 49 P HA -0.093 nan 4.420 nan 0.000 0.218 49 P C 0.780 177.997 177.300 -0.138 0.000 1.148 49 P CA 1.029 64.090 63.100 -0.066 0.000 0.822 49 P CB 0.292 32.080 31.700 0.146 0.000 0.784 50 A N -0.888 121.657 122.820 -0.459 0.000 2.169 50 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 50 A C 1.866 179.242 177.584 -0.347 0.000 1.153 50 A CA 0.779 52.391 52.037 -0.709 0.000 0.756 50 A CB -0.448 17.669 19.000 -1.471 0.000 0.813 50 A HN 0.117 nan 8.150 nan 0.000 0.471 51 R N -1.631 118.705 120.500 -0.273 0.000 2.531 51 R HA 0.220 4.560 4.340 -0.000 0.000 0.316 51 R C 0.082 176.307 176.300 -0.126 0.000 0.955 51 R CA 0.502 56.497 56.100 -0.176 0.000 1.120 51 R CB 0.424 30.621 30.300 -0.171 0.000 1.361 51 R HN 0.240 nan 8.270 nan 0.000 0.534 52 S N 0.472 116.085 115.700 -0.146 0.000 3.614 52 S HA -0.205 4.265 4.470 -0.000 0.000 0.360 52 S C -0.263 174.309 174.600 -0.048 0.000 1.023 52 S CA 0.788 58.970 58.200 -0.031 0.000 1.114 52 S CB -1.040 62.184 63.200 0.039 0.000 0.907 52 S HN 0.639 nan 8.310 nan 0.000 0.470 53 A N 0.558 123.289 122.820 -0.150 0.000 2.593 53 A HA 0.911 5.231 4.320 -0.000 0.000 0.290 53 A C -3.029 174.485 177.584 -0.117 0.000 1.126 53 A CA -1.555 50.431 52.037 -0.086 0.000 0.695 53 A CB 1.502 20.457 19.000 -0.075 0.000 1.290 53 A HN 0.145 nan 8.150 nan 0.000 0.414 54 P HA 0.582 nan 4.420 nan 0.000 0.284 54 P C -0.945 176.326 177.300 -0.049 0.000 1.258 54 P CA -0.288 62.791 63.100 -0.035 0.000 0.824 54 P CB 1.763 33.465 31.700 0.003 0.000 1.038 55 V N 1.168 121.056 119.914 -0.043 0.000 2.962 55 V HA 0.680 4.800 4.120 -0.000 0.000 0.313 55 V C -0.323 175.761 176.094 -0.016 0.000 1.099 55 V CA -0.909 61.370 62.300 -0.036 0.000 0.971 55 V CB 2.163 33.953 31.823 -0.055 0.000 1.028 55 V HN 0.777 nan 8.190 nan 0.000 0.430 56 A N 2.697 125.511 122.820 -0.009 0.000 2.303 56 A HA 0.884 5.204 4.320 -0.000 0.000 0.320 56 A C -0.031 177.551 177.584 -0.004 0.000 1.192 56 A CA -0.213 51.819 52.037 -0.008 0.000 0.821 56 A CB 1.182 20.175 19.000 -0.012 0.000 1.188 56 A HN 1.371 nan 8.150 nan 0.000 0.492 57 A N 2.285 125.100 122.820 -0.007 0.000 2.362 57 A HA 0.586 4.906 4.320 -0.000 0.000 0.276 57 A C -0.266 177.300 177.584 -0.030 0.000 1.153 57 A CA -0.179 51.856 52.037 -0.002 0.000 0.813 57 A CB 0.083 19.083 19.000 0.001 0.000 1.081 57 A HN 1.071 nan 8.150 nan 0.000 0.507 58 V N 3.055 122.951 119.914 -0.031 0.000 2.604 58 V HA 0.349 4.469 4.120 -0.000 0.000 0.305 58 V C -0.108 175.903 176.094 -0.140 0.000 1.043 58 V CA -0.629 61.580 62.300 -0.151 0.000 0.888 58 V CB 1.874 33.520 31.823 -0.295 0.000 0.995 58 V HN 0.959 nan 8.190 nan 0.000 0.429 59 E N 3.371 123.453 120.200 -0.198 0.000 2.092 59 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 59 E C -1.305 175.186 176.600 -0.181 0.000 0.919 59 E CA -0.307 56.038 56.400 -0.091 0.000 0.760 59 E CB 1.362 31.034 29.700 -0.046 0.000 1.106 59 E HN 0.488 nan 8.360 nan 0.000 0.408 60 F N 1.243 121.197 119.950 0.005 0.000 2.370 60 F HA 0.111 4.638 4.527 -0.000 0.000 0.324 60 F C 1.901 177.704 175.800 0.004 0.000 1.116 60 F CA -0.206 57.797 58.000 0.005 0.000 1.123 60 F CB 0.711 39.715 39.000 0.006 0.000 1.238 60 F HN 0.512 nan 8.300 nan 0.000 0.536 61 E N 0.554 120.873 120.200 0.198 0.000 2.086 61 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 61 E C 1.203 177.860 176.600 0.095 0.000 1.012 61 E CA 1.762 58.227 56.400 0.109 0.000 0.812 61 E CB -0.240 29.517 29.700 0.095 0.000 0.743 61 E HN 0.624 nan 8.360 nan 0.000 0.453 62 D N -0.808 119.658 120.400 0.109 0.000 2.338 62 D HA -0.011 4.629 4.640 -0.000 0.000 0.239 62 D C 1.067 177.406 176.300 0.065 0.000 1.095 62 D CA 0.806 54.846 54.000 0.067 0.000 0.888 62 D CB 0.255 41.079 40.800 0.040 0.000 0.899 62 D HN 0.326 nan 8.370 nan 0.000 0.525 63 G N 0.648 109.500 108.800 0.087 0.000 2.141 63 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 63 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 63 G C -0.438 174.515 174.900 0.088 0.000 0.982 63 G CA -0.158 44.986 45.100 0.073 0.000 0.662 63 G HN 0.398 nan 8.290 nan 0.000 0.527 64 D N 0.260 120.740 120.400 0.134 0.000 2.313 64 D HA 0.424 5.064 4.640 -0.000 0.000 0.239 64 D C 0.504 176.939 176.300 0.224 0.000 1.142 64 D CA -0.244 53.837 54.000 0.136 0.000 0.847 64 D CB 1.257 42.095 40.800 0.064 0.000 1.082 64 D HN 0.225 nan 8.370 nan 0.000 0.480 65 R N 3.083 123.667 120.500 0.140 0.000 2.215 65 R HA 0.330 4.670 4.340 -0.000 0.000 0.336 65 R C -0.841 175.532 176.300 0.122 0.000 0.996 65 R CA -0.324 55.850 56.100 0.124 0.000 0.847 65 R CB 0.257 30.597 30.300 0.068 0.000 1.127 65 R HN 0.342 nan 8.270 nan 0.000 0.465 66 R N 3.794 124.395 120.500 0.168 0.000 2.698 66 R HA 0.432 4.772 4.340 -0.000 0.000 0.275 66 R C -0.708 175.662 176.300 0.117 0.000 1.001 66 R CA -0.949 55.233 56.100 0.136 0.000 0.896 66 R CB 1.836 32.229 30.300 0.156 0.000 1.218 66 R HN 0.360 nan 8.270 nan 0.000 0.462 67 L N 2.678 123.942 121.223 0.067 0.000 2.417 67 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 67 L C -0.003 176.899 176.870 0.053 0.000 1.158 67 L CA -0.187 54.679 54.840 0.042 0.000 0.819 67 L CB 0.708 42.775 42.059 0.013 0.000 1.112 67 L HN 0.512 nan 8.230 nan 0.000 0.458 68 I N 2.133 122.729 120.570 0.043 0.000 2.730 68 I HA 0.218 4.388 4.170 -0.000 0.000 0.298 68 I C -0.832 175.296 176.117 0.018 0.000 1.089 68 I CA -1.003 60.329 61.300 0.054 0.000 1.041 68 I CB 2.428 40.491 38.000 0.105 0.000 1.235 68 I HN 0.328 nan 8.210 nan 0.000 0.423 69 L N 6.842 128.070 121.223 0.009 0.000 2.515 69 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 69 L C 0.072 176.951 176.870 0.014 0.000 1.131 69 L CA 0.210 55.043 54.840 -0.011 0.000 0.905 69 L CB -0.119 41.920 42.059 -0.033 0.000 1.246 69 L HN 0.558 nan 8.230 nan 0.000 0.463 70 A N 7.481 130.302 122.820 0.002 0.000 2.366 70 A HA 0.694 5.014 4.320 -0.000 0.000 0.272 70 A C -2.357 175.232 177.584 0.007 0.000 1.135 70 A CA -1.096 50.946 52.037 0.008 0.000 0.804 70 A CB -0.196 18.803 19.000 -0.002 0.000 1.064 70 A HN 0.663 nan 8.150 nan 0.000 0.499 71 P HA 0.262 nan 4.420 nan 0.000 0.282 71 P C -0.325 176.978 177.300 0.006 0.000 1.287 71 P CA -0.679 62.430 63.100 0.014 0.000 0.792 71 P CB 0.529 32.242 31.700 0.021 0.000 1.163 72 E N -0.010 120.193 120.200 0.005 0.000 2.354 72 E HA 0.334 4.684 4.350 -0.000 0.000 0.269 72 E C 0.468 177.069 176.600 0.001 0.000 1.036 72 E CA 0.192 56.593 56.400 0.002 0.000 0.876 72 E CB -0.414 29.287 29.700 0.001 0.000 1.009 72 E HN 0.707 nan 8.360 nan 0.000 0.416 73 G N 2.470 111.270 108.800 -0.001 0.000 2.131 73 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.223 73 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.223 73 G C -0.251 174.646 174.900 -0.004 0.000 0.990 73 G CA 0.059 45.158 45.100 -0.002 0.000 0.671 73 G HN 0.456 nan 8.290 nan 0.000 0.521 74 V N 0.473 120.384 119.914 -0.005 0.000 2.394 74 V HA 0.833 4.953 4.120 -0.000 0.000 0.282 74 V C 0.868 176.955 176.094 -0.011 0.000 1.031 74 V CA 0.293 62.588 62.300 -0.009 0.000 0.881 74 V CB 1.503 33.322 31.823 -0.008 0.000 0.982 74 V HN 0.863 nan 8.190 nan 0.000 0.451 75 G N 2.808 111.598 108.800 -0.015 0.000 2.658 75 G HA2 0.609 4.569 3.960 -0.000 0.000 0.292 75 G HA3 0.609 4.569 3.960 -0.000 0.000 0.292 75 G C -0.836 174.051 174.900 -0.022 0.000 1.320 75 G CA -0.764 44.327 45.100 -0.016 0.000 0.933 75 G HN 0.517 nan 8.290 nan 0.000 0.476 76 V N 0.696 120.597 119.914 -0.020 0.000 2.788 76 V HA 0.376 4.496 4.120 -0.000 0.000 0.307 76 V C 1.802 177.880 176.094 -0.027 0.000 1.069 76 V CA 1.995 64.280 62.300 -0.025 0.000 1.173 76 V CB 0.561 32.373 31.823 -0.019 0.000 0.925 76 V HN 2.079 nan 8.190 nan 0.000 0.492 77 G N 3.491 112.271 108.800 -0.034 0.000 2.336 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.233 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.233 77 G C -0.054 174.824 174.900 -0.038 0.000 1.053 77 G CA 0.144 45.224 45.100 -0.033 0.000 0.625 77 G HN 0.748 nan 8.290 nan 0.000 0.511 78 D N 1.454 121.832 120.400 -0.037 0.000 2.449 78 D HA 0.447 5.087 4.640 -0.000 0.000 0.236 78 D C 0.491 176.758 176.300 -0.054 0.000 1.149 78 D CA 0.573 54.551 54.000 -0.038 0.000 0.878 78 D CB 0.761 41.542 40.800 -0.032 0.000 1.198 78 D HN 0.566 nan 8.370 nan 0.000 0.446 79 E N 1.566 121.737 120.200 -0.049 0.000 2.175 79 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 79 E C -1.074 175.492 176.600 -0.055 0.000 0.969 79 E CA -0.647 55.715 56.400 -0.063 0.000 0.796 79 E CB 0.685 30.358 29.700 -0.045 0.000 1.104 79 E HN 0.337 nan 8.360 nan 0.000 0.395 80 L N 3.100 124.274 121.223 -0.081 0.000 2.333 80 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 80 L C -0.198 176.670 176.870 -0.004 0.000 1.010 80 L CA -0.892 53.922 54.840 -0.044 0.000 0.818 80 L CB 1.965 43.990 42.059 -0.056 0.000 1.306 80 L HN 0.538 nan 8.230 nan 0.000 0.430 81 Q N 1.296 121.120 119.800 0.039 0.000 2.394 81 Q HA 0.666 5.006 4.340 -0.000 0.000 0.273 81 Q C -1.502 174.553 176.000 0.092 0.000 1.089 81 Q CA -0.822 55.025 55.803 0.074 0.000 0.812 81 Q CB 3.477 32.240 28.738 0.042 0.000 1.353 81 Q HN 0.334 nan 8.270 nan 0.000 0.438 82 V N 1.073 121.055 119.914 0.114 0.000 2.462 82 V HA 0.854 4.974 4.120 -0.000 0.000 0.288 82 V C -0.096 176.011 176.094 0.021 0.000 1.020 82 V CA -0.464 61.874 62.300 0.063 0.000 0.857 82 V CB 1.275 33.152 31.823 0.091 0.000 1.013 82 V HN 0.938 nan 8.190 nan 0.000 0.431 83 G N 2.250 111.048 108.800 -0.004 0.000 2.328 83 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 83 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 83 G C 0.001 174.895 174.900 -0.010 0.000 1.413 83 G CA 0.048 45.142 45.100 -0.009 0.000 0.817 83 G HN 0.291 nan 8.290 nan 0.000 0.546 84 V N 0.129 120.038 119.914 -0.008 0.000 2.594 84 V HA -0.030 4.090 4.120 -0.000 0.000 0.253 84 V C 2.144 178.240 176.094 0.004 0.000 1.069 84 V CA 2.355 64.653 62.300 -0.003 0.000 1.082 84 V CB -0.051 31.771 31.823 -0.001 0.000 0.680 84 V HN 0.588 nan 8.190 nan 0.000 0.469 85 S N -0.236 115.467 115.700 0.005 0.000 2.574 85 S HA 0.557 5.027 4.470 -0.000 0.000 0.242 85 S C 0.702 175.308 174.600 0.009 0.000 0.982 85 S CA 0.095 58.299 58.200 0.008 0.000 0.977 85 S CB 0.169 63.373 63.200 0.008 0.000 0.814 85 S HN 0.541 nan 8.310 nan 0.000 0.464 86 A N 1.726 124.552 122.820 0.009 0.000 2.425 86 A HA 0.328 4.648 4.320 -0.000 0.000 0.242 86 A C 0.406 177.996 177.584 0.009 0.000 1.077 86 A CA -0.288 51.756 52.037 0.012 0.000 0.781 86 A CB 0.184 19.192 19.000 0.013 0.000 1.020 86 A HN 0.494 nan 8.150 nan 0.000 0.494 87 E N 0.501 120.706 120.200 0.009 0.000 2.390 87 E HA 0.223 4.573 4.350 -0.000 0.000 0.261 87 E C -0.681 175.922 176.600 0.005 0.000 1.076 87 E CA -0.253 56.151 56.400 0.006 0.000 0.905 87 E CB 0.328 30.031 29.700 0.004 0.000 0.984 87 E HN 0.510 nan 8.360 nan 0.000 0.427 88 I N 3.574 124.146 120.570 0.003 0.000 2.213 88 I HA 0.225 4.395 4.170 -0.000 0.000 0.295 88 I C -0.105 176.013 176.117 0.003 0.000 1.172 88 I CA -0.006 61.296 61.300 0.003 0.000 1.443 88 I CB -0.235 37.765 38.000 0.000 0.000 1.491 88 I HN 0.348 nan 8.210 nan 0.000 0.652 89 A N 6.399 129.222 122.820 0.005 0.000 2.539 89 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 89 A C -2.775 174.812 177.584 0.007 0.000 1.073 89 A CA -1.712 50.328 52.037 0.004 0.000 0.700 89 A CB 1.238 20.238 19.000 0.001 0.000 1.296 89 A HN 0.187 nan 8.150 nan 0.000 0.405 90 P HA 0.241 nan 4.420 nan 0.000 0.261 90 P C 1.043 178.349 177.300 0.010 0.000 1.173 90 P CA 2.467 65.572 63.100 0.009 0.000 0.760 90 P CB 0.456 32.159 31.700 0.006 0.000 0.783 91 G N 1.620 110.430 108.800 0.018 0.000 2.175 91 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 91 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 91 G C 0.232 175.149 174.900 0.029 0.000 0.982 91 G CA -0.397 44.717 45.100 0.022 0.000 0.641 91 G HN 0.541 nan 8.290 nan 0.000 0.527 92 N N 0.599 119.313 118.700 0.023 0.000 2.443 92 N HA 0.663 5.403 4.740 -0.000 0.000 0.295 92 N C -0.351 175.164 175.510 0.009 0.000 1.076 92 N CA 0.114 53.178 53.050 0.022 0.000 0.919 92 N CB 1.440 39.935 38.487 0.015 0.000 1.176 92 N HN 0.105 nan 8.380 nan 0.000 0.487 93 T N 2.531 117.080 114.554 -0.008 0.000 2.797 93 T HA 0.763 5.113 4.350 -0.000 0.000 0.279 93 T C -0.482 174.163 174.700 -0.091 0.000 0.991 93 T CA -0.595 61.451 62.100 -0.090 0.000 0.979 93 T CB 0.227 68.980 68.868 -0.191 0.000 0.943 93 T HN 0.416 nan 8.240 nan 0.000 0.444 94 L N 0.853 122.015 121.223 -0.101 0.000 2.710 94 L HA 0.713 5.053 4.340 -0.000 0.000 0.260 94 L C -3.063 173.772 176.870 -0.058 0.000 0.993 94 L CA -2.703 52.098 54.840 -0.065 0.000 0.877 94 L CB 1.652 43.699 42.059 -0.022 0.000 1.461 94 L HN 0.266 nan 8.230 nan 0.000 0.413 95 P HA 0.091 nan 4.420 nan 0.000 0.267 95 P C 0.868 178.166 177.300 -0.003 0.000 1.200 95 P CA -0.116 62.969 63.100 -0.026 0.000 0.772 95 P CB 1.156 32.844 31.700 -0.020 0.000 0.855 96 L N 2.413 123.630 121.223 -0.010 0.000 2.081 96 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 96 L C 2.669 179.530 176.870 -0.015 0.000 1.080 96 L CA 2.106 56.944 54.840 -0.003 0.000 0.754 96 L CB -1.072 40.961 42.059 -0.043 0.000 0.893 96 L HN 0.421 nan 8.230 nan 0.000 0.433 97 A N -0.261 122.511 122.820 -0.080 0.000 1.948 97 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 97 A C 2.115 179.856 177.584 0.262 0.000 1.177 97 A CA 1.768 53.776 52.037 -0.049 0.000 0.636 97 A CB -0.316 18.661 19.000 -0.037 0.000 0.815 97 A HN 0.411 nan 8.150 nan 0.000 0.449 98 E N -0.370 119.917 120.200 0.145 0.000 2.435 98 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 98 E C 0.259 176.924 176.600 0.108 0.000 1.029 98 E CA 0.022 56.490 56.400 0.113 0.000 0.865 98 E CB -0.110 29.620 29.700 0.050 0.000 0.833 98 E HN 0.480 nan 8.360 nan 0.000 0.510 99 I N 4.109 124.775 120.570 0.159 0.000 2.474 99 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 99 I C -2.064 174.070 176.117 0.027 0.000 1.048 99 I CA -2.539 58.822 61.300 0.103 0.000 1.383 99 I CB 0.374 38.444 38.000 0.117 0.000 1.412 99 I HN -0.228 nan 8.210 nan 0.000 0.531 100 P HA 0.148 nan 4.420 nan 0.000 0.276 100 P C -0.443 176.795 177.300 -0.103 0.000 1.230 100 P CA -0.426 62.595 63.100 -0.132 0.000 0.776 100 P CB 0.654 32.309 31.700 -0.075 0.000 0.888 101 E N 1.220 121.316 120.200 -0.173 0.000 2.459 101 E HA 0.174 4.524 4.350 -0.000 0.000 0.264 101 E C 1.067 177.652 176.600 -0.025 0.000 1.055 101 E CA 0.430 56.795 56.400 -0.059 0.000 0.957 101 E CB -0.277 29.386 29.700 -0.062 0.000 0.952 101 E HN 0.790 nan 8.360 nan 0.000 0.448 102 G N 0.654 109.456 108.800 0.003 0.000 2.176 102 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 102 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 102 G C -0.179 174.723 174.900 0.004 0.000 1.024 102 G CA 0.102 45.203 45.100 0.002 0.000 0.755 102 G HN 0.323 nan 8.290 nan 0.000 0.507 103 V N 0.942 120.863 119.914 0.013 0.000 2.409 103 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 103 V C -1.911 174.197 176.094 0.023 0.000 1.020 103 V CA -1.825 60.483 62.300 0.015 0.000 0.848 103 V CB 2.182 34.014 31.823 0.014 0.000 0.990 103 V HN 0.091 nan 8.190 nan 0.000 0.430 104 P HA 0.187 nan 4.420 nan 0.000 0.264 104 P C -0.743 176.575 177.300 0.031 0.000 1.193 104 P CA 0.421 63.535 63.100 0.023 0.000 0.763 104 P CB 0.668 32.379 31.700 0.017 0.000 0.810 105 V N 3.390 123.328 119.914 0.039 0.000 3.102 105 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 105 V C 0.084 176.216 176.094 0.062 0.000 1.135 105 V CA -0.455 61.876 62.300 0.051 0.000 1.022 105 V CB 2.292 34.150 31.823 0.059 0.000 1.056 105 V HN 0.841 nan 8.190 nan 0.000 0.436 106 C N 0.522 119.868 119.300 0.078 0.000 3.241 106 C HA 0.806 5.266 4.460 -0.000 0.000 0.312 106 C C 0.111 175.172 174.990 0.119 0.000 1.350 106 C CA -0.878 58.191 59.018 0.086 0.000 1.415 106 C CB 1.061 28.838 27.740 0.061 0.000 1.770 106 C HN 1.126 nan 8.230 nan 0.000 0.466 107 N N -0.038 118.722 118.700 0.099 0.000 2.727 107 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 107 N C -0.499 175.106 175.510 0.159 0.000 1.040 107 N CA 0.823 53.915 53.050 0.069 0.000 0.712 107 N CB -1.049 37.453 38.487 0.026 0.000 0.912 107 N HN 0.888 nan 8.380 nan 0.000 0.545 108 V N 0.887 120.905 119.914 0.174 0.000 2.555 108 V HA 0.123 4.243 4.120 -0.000 0.000 0.286 108 V C 1.157 177.337 176.094 0.143 0.000 1.044 108 V CA -0.290 62.139 62.300 0.215 0.000 1.026 108 V CB 1.097 33.086 31.823 0.277 0.000 0.981 108 V HN 0.252 nan 8.190 nan 0.000 0.480 109 E N 2.302 122.582 120.200 0.134 0.000 2.390 109 E HA 0.122 4.472 4.350 -0.000 0.000 0.261 109 E C 0.887 177.507 176.600 0.034 0.000 1.076 109 E CA 0.090 56.508 56.400 0.030 0.000 0.905 109 E CB 0.997 30.741 29.700 0.074 0.000 0.984 109 E HN 0.694 nan 8.360 nan 0.000 0.427 110 S N 1.364 117.006 115.700 -0.097 0.000 2.387 110 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 110 S C 0.756 175.394 174.600 0.063 0.000 1.041 110 S CA 0.356 58.564 58.200 0.014 0.000 0.959 110 S CB 0.344 63.444 63.200 -0.166 0.000 0.843 110 S HN 0.353 nan 8.310 nan 0.000 0.488 111 S N 2.307 118.012 115.700 0.008 0.000 2.561 111 S HA 0.545 5.015 4.470 -0.000 0.000 0.303 111 S C -2.995 171.611 174.600 0.011 0.000 1.110 111 S CA -1.918 56.291 58.200 0.016 0.000 1.034 111 S CB 1.538 64.740 63.200 0.003 0.000 1.010 111 S HN 0.228 nan 8.310 nan 0.000 0.482 112 P HA 0.046 nan 4.420 nan 0.000 0.255 112 P C 0.839 178.146 177.300 0.010 0.000 1.151 112 P CA 1.595 64.704 63.100 0.014 0.000 0.767 112 P CB -0.295 31.409 31.700 0.007 0.000 0.736 113 G N 3.884 112.697 108.800 0.021 0.000 2.175 113 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 113 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 113 G C 0.577 175.482 174.900 0.010 0.000 0.982 113 G CA 0.375 45.486 45.100 0.018 0.000 0.641 113 G HN 0.575 nan 8.290 nan 0.000 0.527 114 D N -0.166 120.234 120.400 0.000 0.000 2.348 114 D HA 0.359 4.999 4.640 -0.000 0.000 0.216 114 D C 1.976 178.248 176.300 -0.047 0.000 0.970 114 D CA 1.497 55.479 54.000 -0.030 0.000 0.889 114 D CB -0.463 40.304 40.800 -0.055 0.000 0.912 114 D HN 1.652 nan 8.370 nan 0.000 0.524 115 G N -1.271 107.519 108.800 -0.016 0.000 2.195 115 G HA2 0.099 4.059 3.960 -0.000 0.000 0.224 115 G HA3 0.099 4.059 3.960 -0.000 0.000 0.224 115 G C 0.716 175.453 174.900 -0.270 0.000 0.990 115 G CA 0.031 45.080 45.100 -0.087 0.000 0.639 115 G HN 1.404 nan 8.290 nan 0.000 0.514 116 G N -0.977 107.721 108.800 -0.169 0.000 3.055 116 G HA2 0.421 4.381 3.960 -0.000 0.000 0.685 116 G HA3 0.421 4.381 3.960 -0.000 0.000 0.685 116 G C -0.036 174.720 174.900 -0.240 0.000 1.212 116 G CA 0.528 45.502 45.100 -0.211 0.000 0.822 116 G HN 0.741 nan 8.290 nan 0.000 0.610 117 K N 0.694 120.901 120.400 -0.322 0.000 2.567 117 K HA 0.244 4.564 4.320 -0.000 0.000 0.199 117 K C 0.731 177.082 176.600 -0.416 0.000 1.412 117 K CA 0.511 56.510 56.287 -0.480 0.000 1.020 117 K CB 0.447 32.447 32.500 -0.835 0.000 1.487 117 K HN 0.453 nan 8.250 nan 0.000 0.531 118 F N 1.662 121.609 119.950 -0.004 0.000 2.377 118 F HA 0.481 5.008 4.527 -0.000 0.000 0.328 118 F C 0.740 176.542 175.800 0.002 0.000 1.094 118 F CA -0.815 57.186 58.000 0.001 0.000 1.093 118 F CB 0.964 39.969 39.000 0.008 0.000 1.214 118 F HN 0.099 nan 8.300 nan 0.000 0.518 119 A N 2.226 125.174 122.820 0.214 0.000 2.183 119 A HA -0.214 4.106 4.320 -0.000 0.000 0.278 119 A C 0.811 178.434 177.584 0.065 0.000 1.404 119 A CA 0.594 52.698 52.037 0.112 0.000 0.737 119 A CB -1.229 17.833 19.000 0.104 0.000 1.172 119 A HN 0.882 nan 8.150 nan 0.000 0.338 120 R N -0.339 120.183 120.500 0.036 0.000 2.469 120 R HA 0.418 4.758 4.340 -0.000 0.000 0.250 120 R C 0.892 177.184 176.300 -0.013 0.000 0.909 120 R CA 0.541 56.640 56.100 -0.002 0.000 1.050 120 R CB 0.461 30.740 30.300 -0.035 0.000 1.256 120 R HN 1.106 nan 8.270 nan 0.000 0.550 121 A N 1.506 124.326 122.820 -0.001 0.000 2.287 121 A HA 0.380 4.700 4.320 -0.000 0.000 0.273 121 A C 0.258 177.838 177.584 -0.008 0.000 1.091 121 A CA -0.249 51.783 52.037 -0.009 0.000 0.817 121 A CB 0.502 19.503 19.000 0.002 0.000 1.069 121 A HN 0.145 nan 8.150 nan 0.000 0.492 122 S N -0.020 115.671 115.700 -0.015 0.000 2.715 122 S HA 0.276 4.746 4.470 -0.000 0.000 0.318 122 S C 1.535 176.132 174.600 -0.005 0.000 1.242 122 S CA 1.242 59.434 58.200 -0.013 0.000 1.044 122 S CB -0.218 62.973 63.200 -0.015 0.000 0.760 122 S HN 2.215 nan 8.310 nan 0.000 0.501 123 G N 1.555 110.353 108.800 -0.004 0.000 2.225 123 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.272 123 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.272 123 G C 0.372 175.275 174.900 0.005 0.000 0.996 123 G CA 0.714 45.813 45.100 -0.000 0.000 0.710 123 G HN 1.357 nan 8.290 nan 0.000 0.522 124 V N -2.159 117.760 119.914 0.009 0.000 3.262 124 V HA 0.933 5.053 4.120 -0.000 0.000 0.313 124 V C -0.149 175.958 176.094 0.021 0.000 1.070 124 V CA -0.364 61.945 62.300 0.016 0.000 1.049 124 V CB 1.868 33.703 31.823 0.021 0.000 1.157 124 V HN 1.466 nan 8.190 nan 0.000 0.454 125 N N -0.278 118.437 118.700 0.024 0.000 3.049 125 N HA 0.650 5.390 4.740 -0.000 0.000 0.244 125 N C -1.067 174.460 175.510 0.027 0.000 1.203 125 N CA -0.046 53.022 53.050 0.030 0.000 0.945 125 N CB 1.287 39.788 38.487 0.024 0.000 1.616 125 N HN 1.243 nan 8.380 nan 0.000 0.505 126 A N 0.549 123.390 122.820 0.036 0.000 2.295 126 A HA 0.698 5.018 4.320 -0.000 0.000 0.318 126 A C -0.627 176.971 177.584 0.022 0.000 1.134 126 A CA -0.402 51.650 52.037 0.024 0.000 0.827 126 A CB 1.225 20.247 19.000 0.038 0.000 1.136 126 A HN 0.702 nan 8.150 nan 0.000 0.493 127 Q N 1.007 120.814 119.800 0.011 0.000 2.381 127 Q HA 0.474 4.814 4.340 -0.000 0.000 0.263 127 Q C -1.226 174.787 176.000 0.020 0.000 1.030 127 Q CA -0.461 55.351 55.803 0.015 0.000 0.772 127 Q CB 1.074 29.817 28.738 0.008 0.000 1.232 127 Q HN 0.691 nan 8.270 nan 0.000 0.476 128 L N 5.385 126.629 121.223 0.036 0.000 2.500 128 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 128 L C -0.618 176.284 176.870 0.053 0.000 1.149 128 L CA 0.933 55.806 54.840 0.054 0.000 0.897 128 L CB 0.042 42.152 42.059 0.085 0.000 1.178 128 L HN 0.966 nan 8.230 nan 0.000 0.473 129 L N 2.863 124.116 121.223 0.049 0.000 2.356 129 L HA 0.246 4.586 4.340 -0.000 0.000 0.193 129 L C 0.643 177.552 176.870 0.064 0.000 1.087 129 L CA 0.244 55.109 54.840 0.041 0.000 0.817 129 L CB -0.205 41.866 42.059 0.021 0.000 1.035 129 L HN 0.546 nan 8.230 nan 0.000 0.482 130 T N -1.355 113.245 114.554 0.077 0.000 2.885 130 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 130 T C -1.055 173.743 174.700 0.164 0.000 1.019 130 T CA -0.405 61.753 62.100 0.098 0.000 1.010 130 T CB 2.176 71.074 68.868 0.050 0.000 1.022 130 T HN 0.003 nan 8.240 nan 0.000 0.466 131 H N 0.572 119.642 119.070 -0.000 0.000 2.810 131 H HA 0.802 5.358 4.556 -0.000 0.000 0.316 131 H C -0.218 175.110 175.328 0.001 0.000 1.426 131 H CA -0.339 55.710 56.048 0.001 0.000 1.413 131 H CB 1.399 31.161 29.762 0.001 0.000 1.874 131 H HN 0.659 nan 8.280 nan 0.000 0.737 132 D N -1.407 119.026 120.400 0.054 0.000 2.926 132 D HA 0.017 4.657 4.640 -0.000 0.000 0.321 132 D C -0.171 176.126 176.300 -0.005 0.000 1.325 132 D CA -0.440 53.575 54.000 0.025 0.000 0.735 132 D CB 0.617 41.418 40.800 0.002 0.000 1.291 132 D HN 0.564 nan 8.370 nan 0.000 0.445 133 R N -0.050 120.450 120.500 0.000 0.000 2.334 133 R HA 0.277 4.617 4.340 -0.000 0.000 0.212 133 R C 1.072 177.363 176.300 -0.015 0.000 0.897 133 R CA 0.272 56.370 56.100 -0.005 0.000 1.056 133 R CB 0.404 30.707 30.300 0.006 0.000 1.046 133 R HN 0.237 nan 8.270 nan 0.000 0.513 134 N N -0.684 118.005 118.700 -0.018 0.000 2.419 134 N HA 0.057 4.797 4.740 -0.000 0.000 0.216 134 N C -0.467 175.028 175.510 -0.026 0.000 1.118 134 N CA 0.324 53.363 53.050 -0.018 0.000 0.850 134 N CB 1.681 40.162 38.487 -0.009 0.000 1.292 134 N HN -0.094 nan 8.380 nan 0.000 0.467 135 V N 0.548 120.442 119.914 -0.034 0.000 2.932 135 V HA 0.752 4.872 4.120 -0.000 0.000 0.307 135 V C -1.685 174.371 176.094 -0.063 0.000 1.147 135 V CA -0.803 61.473 62.300 -0.040 0.000 0.951 135 V CB 1.873 33.683 31.823 -0.022 0.000 1.031 135 V HN 0.150 nan 8.190 nan 0.000 0.426 136 A N 5.770 128.544 122.820 -0.076 0.000 2.273 136 A HA 0.784 5.104 4.320 -0.000 0.000 0.315 136 A C -0.770 176.789 177.584 -0.042 0.000 1.256 136 A CA -0.478 51.499 52.037 -0.099 0.000 0.851 136 A CB 1.314 20.221 19.000 -0.156 0.000 1.172 136 A HN 1.053 nan 8.150 nan 0.000 0.508 137 V N 3.714 123.618 119.914 -0.017 0.000 2.432 137 V HA 0.362 4.482 4.120 -0.000 0.000 0.271 137 V C 0.018 176.109 176.094 -0.004 0.000 1.046 137 V CA -0.190 62.103 62.300 -0.011 0.000 0.945 137 V CB 1.011 32.832 31.823 -0.003 0.000 0.992 137 V HN 0.614 nan 8.190 nan 0.000 0.471 138 V N 4.936 124.836 119.914 -0.023 0.000 2.680 138 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 138 V C -0.053 176.013 176.094 -0.048 0.000 1.052 138 V CA -1.043 61.243 62.300 -0.023 0.000 0.908 138 V CB 2.143 33.953 31.823 -0.023 0.000 1.001 138 V HN 0.842 nan 8.190 nan 0.000 0.431 139 K N 4.629 125.009 120.400 -0.034 0.000 2.292 139 K HA 0.555 4.875 4.320 -0.000 0.000 0.270 139 K C -0.706 175.864 176.600 -0.050 0.000 1.062 139 K CA -0.475 55.787 56.287 -0.042 0.000 0.916 139 K CB 0.591 33.078 32.500 -0.022 0.000 1.166 139 K HN 0.580 nan 8.250 nan 0.000 0.458 140 L N 5.679 126.850 121.223 -0.088 0.000 2.472 140 L HA 0.180 4.520 4.340 -0.000 0.000 0.260 140 L C -1.074 175.770 176.870 -0.044 0.000 1.209 140 L CA -1.763 53.023 54.840 -0.090 0.000 0.817 140 L CB 0.357 42.306 42.059 -0.183 0.000 1.106 140 L HN 0.577 nan 8.230 nan 0.000 0.479 141 P HA -0.181 nan 4.420 nan 0.000 0.218 141 P C 1.233 178.530 177.300 -0.006 0.000 1.146 141 P CA 1.406 64.505 63.100 -0.002 0.000 0.813 141 P CB 0.026 31.735 31.700 0.015 0.000 0.778 142 S N -1.924 113.767 115.700 -0.016 0.000 2.562 142 S HA 0.242 4.712 4.470 -0.000 0.000 0.221 142 S C 1.669 176.258 174.600 -0.018 0.000 0.975 142 S CA 0.668 58.860 58.200 -0.012 0.000 0.918 142 S CB -1.058 62.133 63.200 -0.014 0.000 0.772 142 S HN 0.321 nan 8.310 nan 0.000 0.531 143 G N 0.969 109.754 108.800 -0.025 0.000 2.176 143 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 143 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 143 G C -0.185 174.695 174.900 -0.034 0.000 0.986 143 G CA 0.128 45.214 45.100 -0.024 0.000 0.643 143 G HN 0.797 nan 8.290 nan 0.000 0.522 144 E N 1.202 121.372 120.200 -0.050 0.000 2.289 144 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 144 E C 0.741 177.296 176.600 -0.076 0.000 1.032 144 E CA -0.833 55.530 56.400 -0.061 0.000 0.854 144 E CB 0.218 29.872 29.700 -0.075 0.000 1.046 144 E HN 0.120 nan 8.360 nan 0.000 0.409 145 M N 4.132 123.697 119.600 -0.059 0.000 2.220 145 M HA 0.160 4.640 4.480 -0.000 0.000 0.343 145 M C -0.309 175.945 176.300 -0.075 0.000 1.470 145 M CA -0.022 55.244 55.300 -0.057 0.000 1.161 145 M CB 0.090 32.669 32.600 -0.036 0.000 1.737 145 M HN 0.325 nan 8.290 nan 0.000 0.464 146 K N 3.445 123.785 120.400 -0.100 0.000 2.206 146 K HA 0.414 4.734 4.320 -0.000 0.000 0.264 146 K C -0.717 175.840 176.600 -0.073 0.000 0.967 146 K CA -0.324 55.890 56.287 -0.121 0.000 0.844 146 K CB 1.142 33.500 32.500 -0.237 0.000 1.099 146 K HN 0.474 nan 8.250 nan 0.000 0.441 147 R N 4.264 124.734 120.500 -0.049 0.000 2.202 147 R HA 0.429 4.769 4.340 -0.000 0.000 0.334 147 R C -0.578 175.715 176.300 -0.011 0.000 1.036 147 R CA -0.362 55.722 56.100 -0.026 0.000 0.878 147 R CB 0.472 30.761 30.300 -0.018 0.000 1.067 147 R HN 0.478 nan 8.270 nan 0.000 0.457 148 L N 1.096 122.315 121.223 -0.008 0.000 2.333 148 L HA 0.324 4.664 4.340 -0.000 0.000 0.263 148 L C -0.213 176.655 176.870 -0.003 0.000 1.014 148 L CA -1.169 53.681 54.840 0.016 0.000 0.820 148 L CB 2.020 44.105 42.059 0.043 0.000 1.352 148 L HN 0.503 nan 8.230 nan 0.000 0.421 149 D N 3.219 123.624 120.400 0.008 0.000 2.417 149 D HA 0.036 4.676 4.640 -0.000 0.000 0.250 149 D C -1.601 174.681 176.300 -0.030 0.000 1.166 149 D CA -1.353 52.641 54.000 -0.009 0.000 0.881 149 D CB 1.589 42.390 40.800 0.003 0.000 1.164 149 D HN 0.248 nan 8.370 nan 0.000 0.467 150 P HA -0.173 nan 4.420 nan 0.000 0.223 150 P C 0.902 178.162 177.300 -0.065 0.000 1.144 150 P CA 0.797 63.832 63.100 -0.107 0.000 0.783 150 P CB 0.460 32.076 31.700 -0.140 0.000 0.771 151 Q N -0.882 118.896 119.800 -0.035 0.000 2.444 151 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 151 Q C 0.134 176.129 176.000 -0.009 0.000 0.948 151 Q CA 0.023 55.814 55.803 -0.021 0.000 0.946 151 Q CB -1.186 27.544 28.738 -0.013 0.000 1.027 151 Q HN 0.161 nan 8.270 nan 0.000 0.513 152 C N 2.033 121.332 119.300 -0.001 0.000 2.566 152 C HA 0.285 4.745 4.460 -0.000 0.000 0.393 152 C C 0.534 175.533 174.990 0.016 0.000 1.309 152 C CA -0.571 58.462 59.018 0.023 0.000 1.801 152 C CB -0.548 27.223 27.740 0.052 0.000 2.493 152 C HN 0.388 nan 8.230 nan 0.000 0.575 153 R N 2.211 122.716 120.500 0.009 0.000 2.615 153 R HA 0.628 4.968 4.340 -0.000 0.000 0.270 153 R C -0.031 176.250 176.300 -0.032 0.000 1.081 153 R CA -0.030 56.033 56.100 -0.063 0.000 1.154 153 R CB 0.636 30.840 30.300 -0.161 0.000 1.063 153 R HN 0.850 nan 8.270 nan 0.000 0.519 154 A N 0.713 123.466 122.820 -0.113 0.000 2.601 154 A HA 0.458 4.778 4.320 -0.000 0.000 0.291 154 A C -1.126 176.434 177.584 -0.040 0.000 1.075 154 A CA -0.740 51.303 52.037 0.010 0.000 0.671 154 A CB 1.941 20.983 19.000 0.071 0.000 1.277 154 A HN 0.535 nan 8.150 nan 0.000 0.417 155 T N 1.580 116.179 114.554 0.074 0.000 2.794 155 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 155 T C 0.153 174.885 174.700 0.053 0.000 0.987 155 T CA -0.066 62.073 62.100 0.065 0.000 0.993 155 T CB 0.530 69.477 68.868 0.132 0.000 0.939 155 T HN 0.441 nan 8.240 nan 0.000 0.449 156 I N 2.869 123.460 120.570 0.034 0.000 2.588 156 I HA 0.481 4.651 4.170 -0.000 0.000 0.283 156 I C 1.179 177.314 176.117 0.030 0.000 1.119 156 I CA 0.670 61.988 61.300 0.030 0.000 1.419 156 I CB 0.256 38.269 38.000 0.020 0.000 1.394 156 I HN 0.945 nan 8.210 nan 0.000 0.562 157 G N 4.251 113.067 108.800 0.027 0.000 2.592 157 G HA2 0.011 3.971 3.960 -0.000 0.000 0.684 157 G HA3 0.011 3.971 3.960 -0.000 0.000 0.684 157 G C -0.829 174.086 174.900 0.026 0.000 1.291 157 G CA -0.508 44.605 45.100 0.022 0.000 0.891 157 G HN 0.905 nan 8.290 nan 0.000 0.544 158 V N -1.889 118.037 119.914 0.020 0.000 2.713 158 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 158 V C 1.077 177.181 176.094 0.017 0.000 1.052 158 V CA -0.727 61.585 62.300 0.019 0.000 0.967 158 V CB 1.516 33.347 31.823 0.013 0.000 1.019 158 V HN 1.482 nan 8.190 nan 0.000 0.459 159 V N 3.059 122.983 119.914 0.016 0.000 2.763 159 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 159 V C 1.250 177.345 176.094 0.002 0.000 1.059 159 V CA 0.614 62.919 62.300 0.009 0.000 1.138 159 V CB 0.436 32.262 31.823 0.005 0.000 0.940 159 V HN 1.394 nan 8.190 nan 0.000 0.489 160 A N 3.660 126.479 122.820 -0.003 0.000 2.429 160 A HA 0.533 4.853 4.320 -0.000 0.000 0.242 160 A C 1.509 179.087 177.584 -0.009 0.000 1.088 160 A CA 0.398 52.431 52.037 -0.005 0.000 0.784 160 A CB -0.338 18.658 19.000 -0.007 0.000 1.038 160 A HN 2.302 nan 8.150 nan 0.000 0.501 161 G N -0.352 108.444 108.800 -0.007 0.000 2.143 161 G HA2 0.074 4.034 3.960 -0.000 0.000 0.249 161 G HA3 0.074 4.034 3.960 -0.000 0.000 0.249 161 G C 0.925 175.818 174.900 -0.011 0.000 0.981 161 G CA 0.529 45.624 45.100 -0.009 0.000 0.665 161 G HN 2.027 nan 8.290 nan 0.000 0.528 162 G N -1.196 107.599 108.800 -0.009 0.000 2.562 162 G HA2 0.479 4.439 3.960 -0.000 0.000 0.233 162 G HA3 0.479 4.439 3.960 -0.000 0.000 0.233 162 G C 1.586 176.477 174.900 -0.015 0.000 1.266 162 G CA 1.542 46.636 45.100 -0.010 0.000 0.852 162 G HN 1.935 nan 8.290 nan 0.000 0.581 163 G N 0.547 109.336 108.800 -0.017 0.000 2.179 163 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 163 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 163 G C 1.425 176.301 174.900 -0.039 0.000 0.977 163 G CA 1.054 46.139 45.100 -0.024 0.000 0.641 163 G HN 0.928 nan 8.290 nan 0.000 0.533 164 R N -0.017 120.458 120.500 -0.040 0.000 2.117 164 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 164 R C 2.285 178.526 176.300 -0.098 0.000 1.143 164 R CA 2.226 58.288 56.100 -0.062 0.000 0.968 164 R CB -0.496 29.777 30.300 -0.046 0.000 0.863 164 R HN 0.365 nan 8.270 nan 0.000 0.444 165 T N 0.686 115.198 114.554 -0.070 0.000 3.085 165 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 165 T C 0.647 175.304 174.700 -0.073 0.000 1.127 165 T CA 0.778 62.834 62.100 -0.074 0.000 1.103 165 T CB -0.061 68.792 68.868 -0.025 0.000 0.921 165 T HN 0.315 nan 8.240 nan 0.000 0.510 166 D N 1.088 121.451 120.400 -0.062 0.000 2.264 166 D HA -0.000 4.640 4.640 -0.000 0.000 0.208 166 D C 0.996 177.258 176.300 -0.063 0.000 0.966 166 D CA 0.878 54.849 54.000 -0.049 0.000 0.864 166 D CB 0.173 40.952 40.800 -0.036 0.000 0.933 166 D HN 0.363 nan 8.370 nan 0.000 0.499 167 K N 1.758 122.096 120.400 -0.103 0.000 2.183 167 K HA 0.252 4.572 4.320 -0.000 0.000 0.274 167 K C -2.464 174.032 176.600 -0.173 0.000 1.009 167 K CA -1.587 54.631 56.287 -0.115 0.000 0.888 167 K CB 1.734 34.161 32.500 -0.121 0.000 1.078 167 K HN -0.154 nan 8.250 nan 0.000 0.459 168 P HA 0.076 nan 4.420 nan 0.000 0.278 168 P C 0.076 177.331 177.300 -0.076 0.000 1.238 168 P CA -0.243 62.820 63.100 -0.062 0.000 0.794 168 P CB 0.502 32.216 31.700 0.023 0.000 0.955 169 F N 0.878 120.836 119.950 0.014 0.000 2.333 169 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 169 F C 2.191 178.007 175.800 0.025 0.000 1.083 169 F CA 1.043 59.051 58.000 0.012 0.000 1.395 169 F CB -0.455 38.544 39.000 -0.000 0.000 1.056 169 F HN 0.066 nan 8.300 nan 0.000 0.529 170 V N -1.763 118.270 119.914 0.199 0.000 0.489 170 V HA -0.438 3.682 4.120 -0.000 0.000 0.092 170 V C 0.383 176.555 176.094 0.130 0.000 2.367 170 V CA 2.301 64.678 62.300 0.128 0.000 3.630 170 V CB -1.546 30.329 31.823 0.087 0.000 0.914 170 V HN 0.486 nan 8.190 nan 0.000 0.957 171 K N -0.296 120.194 120.400 0.150 0.000 2.443 171 K HA 0.914 5.234 4.320 -0.000 0.000 0.251 171 K C 0.735 177.413 176.600 0.131 0.000 0.972 171 K CA -0.201 56.161 56.287 0.125 0.000 0.833 171 K CB 2.424 34.984 32.500 0.100 0.000 1.317 171 K HN 0.269 nan 8.250 nan 0.000 0.441 172 A N 1.666 124.567 122.820 0.135 0.000 1.908 172 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 172 A C 2.090 179.760 177.584 0.142 0.000 1.181 172 A CA 2.215 54.378 52.037 0.209 0.000 0.627 172 A CB -1.562 17.583 19.000 0.241 0.000 0.818 172 A HN 0.971 nan 8.150 nan 0.000 0.445 173 G N -0.143 108.707 108.800 0.084 0.000 2.469 173 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 173 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 173 G C 1.373 176.283 174.900 0.018 0.000 1.136 173 G CA 1.269 46.369 45.100 0.000 0.000 0.759 173 G HN 0.562 nan 8.290 nan 0.000 0.562 174 N N 0.341 119.116 118.700 0.125 0.000 2.216 174 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 174 N C 2.103 177.659 175.510 0.077 0.000 1.017 174 N CA 0.573 53.761 53.050 0.230 0.000 0.861 174 N CB -0.224 38.447 38.487 0.305 0.000 0.986 174 N HN 0.109 nan 8.380 nan 0.000 0.428 175 K N 0.678 120.933 120.400 -0.241 0.000 2.026 175 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 175 K C 1.888 177.966 176.600 -0.871 0.000 1.048 175 K CA 1.036 56.809 56.287 -0.857 0.000 0.929 175 K CB -0.592 31.272 32.500 -1.059 0.000 0.713 175 K HN 0.360 nan 8.250 nan 0.000 0.439 176 H N 0.519 119.088 119.070 -0.835 0.000 2.265 176 H HA -0.185 4.371 4.556 -0.000 0.000 0.293 176 H C 2.055 177.143 175.328 -0.400 0.000 1.089 176 H CA 2.447 58.124 56.048 -0.619 0.000 1.244 176 H CB -0.116 29.451 29.762 -0.324 0.000 1.355 176 H HN 0.322 nan 8.280 nan 0.000 0.485 177 H N 0.163 119.186 119.070 -0.078 0.000 2.352 177 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 177 H C 2.365 177.620 175.328 -0.121 0.000 1.097 177 H CA 1.589 57.596 56.048 -0.067 0.000 1.311 177 H CB -0.268 29.526 29.762 0.052 0.000 1.377 177 H HN 0.451 nan 8.280 nan 0.000 0.504 178 K N 0.221 120.610 120.400 -0.018 0.000 2.057 178 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 178 K C 2.117 178.644 176.600 -0.121 0.000 1.050 178 K CA 0.992 57.269 56.287 -0.017 0.000 0.935 178 K CB 0.040 32.573 32.500 0.054 0.000 0.715 178 K HN -0.004 nan 8.250 nan 0.000 0.439 179 M N 1.412 120.830 119.600 -0.304 0.000 2.213 179 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 179 M C 1.810 178.010 176.300 -0.167 0.000 1.062 179 M CA 1.503 56.636 55.300 -0.278 0.000 1.105 179 M CB -0.067 32.261 32.600 -0.453 0.000 1.385 179 M HN -0.002 nan 8.290 nan 0.000 0.417 180 K N -0.648 119.624 120.400 -0.213 0.000 2.442 180 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 180 K C 0.943 177.516 176.600 -0.045 0.000 1.042 180 K CA 1.083 57.285 56.287 -0.142 0.000 0.958 180 K CB 0.020 32.417 32.500 -0.172 0.000 0.766 180 K HN 0.328 nan 8.250 nan 0.000 0.474 181 A N 0.638 123.455 122.820 -0.005 0.000 2.460 181 A HA 0.209 4.529 4.320 -0.000 0.000 0.258 181 A C -0.163 177.504 177.584 0.139 0.000 1.300 181 A CA -0.370 51.715 52.037 0.079 0.000 0.913 181 A CB 0.186 19.257 19.000 0.118 0.000 1.031 181 A HN 0.005 nan 8.150 nan 0.000 0.512 182 R N -1.658 118.886 120.500 0.073 0.000 2.888 182 R HA 0.483 4.823 4.340 -0.000 0.000 0.264 182 R C 0.006 176.350 176.300 0.074 0.000 1.045 182 R CA -0.316 55.848 56.100 0.106 0.000 0.962 182 R CB 1.064 31.400 30.300 0.060 0.000 1.210 182 R HN 0.130 nan 8.270 nan 0.000 0.479 183 G N 0.883 109.743 108.800 0.099 0.000 3.343 183 G HA2 0.348 4.308 3.960 -0.000 0.000 0.279 183 G HA3 0.348 4.308 3.960 -0.000 0.000 0.279 183 G C -0.713 174.254 174.900 0.112 0.000 0.919 183 G CA 0.143 45.299 45.100 0.093 0.000 1.812 183 G HN 0.309 nan 8.290 nan 0.000 0.584 184 T N 0.140 114.751 114.554 0.094 0.000 2.956 184 T HA 0.375 4.725 4.350 -0.000 0.000 0.312 184 T C -0.707 174.056 174.700 0.105 0.000 1.151 184 T CA -0.865 61.310 62.100 0.126 0.000 1.024 184 T CB 2.419 71.351 68.868 0.106 0.000 1.140 184 T HN 0.321 nan 8.240 nan 0.000 0.473 185 K N 1.794 122.277 120.400 0.137 0.000 2.248 185 K HA 0.569 4.889 4.320 -0.000 0.000 0.281 185 K C -1.615 175.082 176.600 0.162 0.000 1.054 185 K CA -0.599 55.712 56.287 0.040 0.000 0.903 185 K CB 0.635 33.109 32.500 -0.043 0.000 1.077 185 K HN 0.691 nan 8.250 nan 0.000 0.474 186 W N 6.748 128.012 121.300 -0.061 0.000 3.107 186 W HA 0.491 5.151 4.660 -0.000 0.000 0.331 186 W C -2.279 174.214 176.519 -0.044 0.000 1.204 186 W CA -1.583 55.733 57.345 -0.048 0.000 1.184 186 W CB 1.106 30.524 29.460 -0.068 0.000 1.421 186 W HN 0.615 nan 8.180 nan 0.000 0.544 187 P HA 0.271 nan 4.420 nan 0.000 0.286 187 P C -1.205 175.722 177.300 -0.622 0.000 1.293 187 P CA -0.110 62.057 63.100 -1.554 0.000 0.770 187 P CB 0.753 31.608 31.700 -1.407 0.000 1.206 188 N N -0.478 117.939 118.700 -0.473 0.000 2.443 188 N HA 0.278 5.018 4.740 -0.000 0.000 0.269 188 N C -0.772 174.644 175.510 -0.157 0.000 0.985 188 N CA -0.434 52.496 53.050 -0.200 0.000 0.921 188 N CB 1.775 40.212 38.487 -0.084 0.000 1.195 188 N HN 0.080 nan 8.380 nan 0.000 0.492 189 V N 2.919 122.759 119.914 -0.122 0.000 2.432 189 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 189 V C 0.849 176.888 176.094 -0.093 0.000 1.043 189 V CA -0.652 61.587 62.300 -0.102 0.000 0.925 189 V CB 0.685 32.455 31.823 -0.088 0.000 0.985 189 V HN 0.466 nan 8.190 nan 0.000 0.466 190 R N 3.024 123.475 120.500 -0.082 0.000 2.590 190 R HA 0.262 4.602 4.340 -0.000 0.000 0.274 190 R C 1.603 177.814 176.300 -0.148 0.000 1.061 190 R CA 0.565 56.614 56.100 -0.084 0.000 1.081 190 R CB 0.351 30.628 30.300 -0.039 0.000 0.984 190 R HN 0.907 nan 8.270 nan 0.000 0.448 191 G N 1.161 109.798 108.800 -0.272 0.000 2.446 191 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 191 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 191 G C 1.152 175.967 174.900 -0.142 0.000 1.168 191 G CA 0.647 45.392 45.100 -0.592 0.000 0.771 191 G HN 0.398 nan 8.290 nan 0.000 0.551 192 V N 1.257 121.187 119.914 0.026 0.000 2.828 192 V HA -0.058 4.062 4.120 -0.000 0.000 0.260 192 V C 2.937 179.033 176.094 0.002 0.000 1.101 192 V CA 1.678 64.004 62.300 0.043 0.000 1.123 192 V CB -0.438 31.392 31.823 0.012 0.000 0.704 192 V HN 0.487 nan 8.190 nan 0.000 0.493 193 A N -1.365 121.442 122.820 -0.022 0.000 2.275 193 A HA 0.363 4.683 4.320 -0.000 0.000 0.212 193 A C 1.064 178.636 177.584 -0.019 0.000 1.201 193 A CA 0.143 52.167 52.037 -0.021 0.000 0.843 193 A CB -0.161 18.820 19.000 -0.032 0.000 0.873 193 A HN 0.490 nan 8.150 nan 0.000 0.492 194 M N -0.060 119.530 119.600 -0.017 0.000 2.513 194 M HA 0.290 4.770 4.480 -0.000 0.000 0.291 194 M C -0.316 175.996 176.300 0.020 0.000 1.190 194 M CA -0.841 54.459 55.300 -0.001 0.000 0.960 194 M CB 0.397 32.998 32.600 0.002 0.000 1.517 194 M HN 0.064 nan 8.290 nan 0.000 0.499 195 N N 0.353 119.067 118.700 0.022 0.000 2.467 195 N HA 0.194 4.934 4.740 -0.000 0.000 0.262 195 N C 0.589 176.122 175.510 0.039 0.000 1.234 195 N CA 0.076 53.140 53.050 0.024 0.000 0.952 195 N CB 1.112 39.608 38.487 0.016 0.000 1.158 195 N HN 0.781 nan 8.380 nan 0.000 0.463 196 A N 1.373 124.213 122.820 0.032 0.000 1.948 196 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 196 A C 2.096 179.699 177.584 0.031 0.000 1.177 196 A CA 1.645 53.704 52.037 0.036 0.000 0.636 196 A CB -0.776 18.237 19.000 0.022 0.000 0.815 196 A HN 0.507 nan 8.150 nan 0.000 0.449 197 V N 0.173 120.100 119.914 0.021 0.000 2.594 197 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 197 V C 1.375 177.479 176.094 0.016 0.000 1.069 197 V CA 2.650 64.957 62.300 0.013 0.000 1.082 197 V CB -0.543 31.286 31.823 0.010 0.000 0.680 197 V HN 0.568 nan 8.190 nan 0.000 0.469 198 D N -1.801 118.621 120.400 0.036 0.000 2.367 198 D HA 0.175 4.815 4.640 -0.000 0.000 0.207 198 D C 0.362 176.722 176.300 0.101 0.000 1.034 198 D CA 0.454 54.485 54.000 0.051 0.000 0.861 198 D CB 0.354 41.184 40.800 0.051 0.000 0.943 198 D HN 0.721 nan 8.370 nan 0.000 0.515 199 H N -2.042 117.007 119.070 -0.036 0.000 3.094 199 H HA 0.162 4.718 4.556 -0.000 0.000 0.335 199 H C -2.262 173.028 175.328 -0.064 0.000 1.254 199 H CA -0.851 55.153 56.048 -0.073 0.000 1.240 199 H CB 1.837 31.555 29.762 -0.074 0.000 1.936 199 H HN -0.337 nan 8.280 nan 0.000 0.536 200 P HA -0.117 nan 4.420 nan 0.000 0.218 200 P C 0.554 178.005 177.300 0.251 0.000 1.146 200 P CA 1.514 64.513 63.100 -0.168 0.000 0.813 200 P CB 0.101 31.550 31.700 -0.418 0.000 0.778 201 F N -1.889 118.252 119.950 0.318 0.000 2.727 201 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 201 F C 1.824 177.656 175.800 0.054 0.000 1.097 201 F CA -0.833 57.266 58.000 0.165 0.000 1.330 201 F CB -0.067 39.032 39.000 0.166 0.000 1.084 201 F HN -0.115 nan 8.300 nan 0.000 0.578 202 G N 0.574 109.529 108.800 0.259 0.000 2.712 202 G HA2 0.388 4.348 3.960 -0.000 0.000 0.258 202 G HA3 0.388 4.348 3.960 -0.000 0.000 0.258 202 G C 0.391 175.320 174.900 0.049 0.000 1.241 202 G CA 0.373 45.542 45.100 0.116 0.000 0.923 202 G HN 0.487 nan 8.290 nan 0.000 0.548 203 G N -2.045 106.767 108.800 0.020 0.000 2.828 203 G HA2 0.544 4.504 3.960 -0.000 0.000 0.463 203 G HA3 0.544 4.504 3.960 -0.000 0.000 0.463 203 G C 0.526 175.409 174.900 -0.029 0.000 1.394 203 G CA 0.398 45.498 45.100 0.000 0.000 0.862 203 G HN 2.939 nan 8.290 nan 0.000 0.540 204 G N -1.984 106.809 108.800 -0.011 0.000 2.712 204 G HA2 0.464 4.424 3.960 -0.000 0.000 0.686 204 G HA3 0.464 4.424 3.960 -0.000 0.000 0.686 204 G C 1.381 176.307 174.900 0.044 0.000 1.181 204 G CA 0.675 45.781 45.100 0.009 0.000 0.762 204 G HN 2.387 nan 8.290 nan 0.000 0.641 205 G N 1.051 109.892 108.800 0.069 0.000 2.440 205 G HA2 0.181 4.141 3.960 -0.000 0.000 0.218 205 G HA3 0.181 4.141 3.960 -0.000 0.000 0.218 205 G C 0.921 175.859 174.900 0.062 0.000 1.154 205 G CA 1.659 46.792 45.100 0.055 0.000 0.767 205 G HN 1.229 nan 8.290 nan 0.000 0.552 206 R N -0.313 120.253 120.500 0.109 0.000 2.892 206 R HA 0.523 4.863 4.340 -0.000 0.000 0.265 206 R C -1.012 175.399 176.300 0.184 0.000 1.025 206 R CA -0.834 55.333 56.100 0.111 0.000 0.982 206 R CB 1.156 31.503 30.300 0.079 0.000 1.185 206 R HN 0.073 nan 8.270 nan 0.000 0.484 207 Q N 1.332 121.206 119.800 0.123 0.000 2.304 207 Q HA 0.199 4.539 4.340 -0.000 0.000 0.260 207 Q C -1.034 175.072 176.000 0.176 0.000 0.965 207 Q CA 0.261 56.119 55.803 0.092 0.000 0.898 207 Q CB 0.667 29.429 28.738 0.040 0.000 1.196 207 Q HN 0.832 nan 8.270 nan 0.000 0.402 208 H N -0.560 118.483 119.070 -0.045 0.000 2.947 208 H HA 0.257 4.813 4.556 -0.000 0.000 0.273 208 H C -3.089 172.156 175.328 -0.139 0.000 1.283 208 H CA -1.673 54.321 56.048 -0.091 0.000 1.490 208 H CB 0.257 29.975 29.762 -0.072 0.000 1.935 208 H HN 0.327 nan 8.280 nan 0.000 0.501 209 P HA 0.184 nan 4.420 nan 0.000 0.276 209 P C 0.579 177.702 177.300 -0.296 0.000 1.235 209 P CA 0.020 62.789 63.100 -0.552 0.000 0.772 209 P CB 1.264 32.280 31.700 -1.141 0.000 0.871 210 G N 2.803 111.465 108.800 -0.230 0.000 3.414 210 G HA2 0.108 4.068 3.960 -0.000 0.000 0.258 210 G HA3 0.108 4.068 3.960 -0.000 0.000 0.258 210 G C 0.305 175.202 174.900 -0.004 0.000 1.348 210 G CA 0.003 45.051 45.100 -0.086 0.000 1.319 210 G HN 0.464 nan 8.290 nan 0.000 0.555 211 K N -0.535 119.845 120.400 -0.033 0.000 2.658 211 K HA 0.285 4.605 4.320 -0.000 0.000 0.293 211 K C -2.876 173.717 176.600 -0.012 0.000 1.026 211 K CA -1.328 54.968 56.287 0.016 0.000 0.871 211 K CB 2.299 34.854 32.500 0.091 0.000 1.524 211 K HN -0.105 nan 8.250 nan 0.000 0.400 212 P HA 0.150 nan 4.420 nan 0.000 0.275 212 P C -0.536 176.808 177.300 0.075 0.000 1.227 212 P CA -0.120 62.995 63.100 0.025 0.000 0.781 212 P CB 0.879 32.599 31.700 0.033 0.000 0.906 213 K N 0.430 120.869 120.400 0.066 0.000 2.228 213 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 213 K C 0.664 177.364 176.600 0.168 0.000 1.051 213 K CA 0.510 56.911 56.287 0.190 0.000 0.960 213 K CB -0.049 32.541 32.500 0.149 0.000 0.743 213 K HN 0.356 nan 8.250 nan 0.000 0.458 214 S N 1.930 117.689 115.700 0.097 0.000 2.457 214 S HA 0.061 4.531 4.470 -0.000 0.000 0.294 214 S C -0.160 174.481 174.600 0.068 0.000 1.201 214 S CA -0.236 58.008 58.200 0.073 0.000 1.112 214 S CB -0.110 63.119 63.200 0.049 0.000 1.018 214 S HN 0.116 nan 8.310 nan 0.000 0.511 215 I N 3.272 123.881 120.570 0.064 0.000 2.498 215 I HA 0.377 4.547 4.170 -0.000 0.000 0.301 215 I C 0.451 176.584 176.117 0.026 0.000 0.984 215 I CA -0.181 61.145 61.300 0.044 0.000 1.204 215 I CB 1.716 39.735 38.000 0.031 0.000 1.362 215 I HN 0.508 nan 8.210 nan 0.000 0.471 216 S N 5.696 121.406 115.700 0.017 0.000 2.572 216 S HA 0.161 4.631 4.470 -0.000 0.000 0.279 216 S C 1.384 175.987 174.600 0.005 0.000 1.341 216 S CA -0.152 58.055 58.200 0.011 0.000 1.043 216 S CB 0.570 63.774 63.200 0.008 0.000 0.887 216 S HN 0.699 nan 8.310 nan 0.000 0.516 217 R N 2.319 122.822 120.500 0.005 0.000 2.159 217 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 217 R C 0.986 177.284 176.300 -0.003 0.000 1.131 217 R CA 1.228 57.330 56.100 0.002 0.000 0.982 217 R CB -0.766 29.537 30.300 0.004 0.000 0.868 217 R HN 0.691 nan 8.270 nan 0.000 0.453 218 N N 0.454 119.152 118.700 -0.003 0.000 2.461 218 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 218 N C 0.230 175.733 175.510 -0.011 0.000 1.134 218 N CA 0.281 53.327 53.050 -0.006 0.000 0.878 218 N CB 0.102 38.586 38.487 -0.004 0.000 0.972 218 N HN 0.075 nan 8.380 nan 0.000 0.456 219 A N 2.971 125.783 122.820 -0.013 0.000 2.498 219 A HA 0.214 4.534 4.320 -0.000 0.000 0.239 219 A C -1.793 175.773 177.584 -0.029 0.000 1.068 219 A CA -0.750 51.274 52.037 -0.021 0.000 0.766 219 A CB -0.118 18.867 19.000 -0.025 0.000 1.003 219 A HN 0.050 nan 8.150 nan 0.000 0.497 220 P HA 0.262 nan 4.420 nan 0.000 0.274 220 P C -2.779 174.490 177.300 -0.052 0.000 1.237 220 P CA -1.450 61.627 63.100 -0.038 0.000 0.793 220 P CB 0.024 31.702 31.700 -0.036 0.000 0.977 221 P HA 0.050 nan 4.420 nan 0.000 0.268 221 P C 0.853 178.107 177.300 -0.077 0.000 1.205 221 P CA 0.899 63.961 63.100 -0.064 0.000 0.771 221 P CB 0.175 31.840 31.700 -0.057 0.000 0.858 222 G N 2.919 111.658 108.800 -0.102 0.000 2.259 222 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 222 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 222 G C 1.074 175.875 174.900 -0.165 0.000 1.001 222 G CA 0.241 45.268 45.100 -0.123 0.000 0.627 222 G HN 0.626 nan 8.290 nan 0.000 0.501 223 R N 0.675 121.092 120.500 -0.139 0.000 2.453 223 R HA 0.255 4.595 4.340 -0.000 0.000 0.233 223 R C 0.891 177.105 176.300 -0.144 0.000 0.895 223 R CA 0.348 56.358 56.100 -0.150 0.000 1.028 223 R CB 0.150 30.394 30.300 -0.093 0.000 1.255 223 R HN 0.162 nan 8.270 nan 0.000 0.571 224 K N 2.456 122.788 120.400 -0.114 0.000 2.127 224 K HA 0.121 4.441 4.320 -0.000 0.000 0.261 224 K C -0.726 175.809 176.600 -0.108 0.000 1.129 224 K CA -0.180 56.057 56.287 -0.084 0.000 0.993 224 K CB 0.343 32.810 32.500 -0.054 0.000 1.410 224 K HN 0.084 nan 8.250 nan 0.000 0.380 225 V N -0.158 119.670 119.914 -0.142 0.000 3.160 225 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 225 V C 0.337 176.386 176.094 -0.074 0.000 1.181 225 V CA 0.022 62.223 62.300 -0.165 0.000 1.047 225 V CB 1.071 32.655 31.823 -0.398 0.000 1.068 225 V HN 0.834 nan 8.190 nan 0.000 0.441 226 G N 1.381 110.191 108.800 0.017 0.000 2.498 226 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.251 226 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.251 226 G C -0.709 174.273 174.900 0.137 0.000 1.170 226 G CA 0.323 45.550 45.100 0.211 0.000 0.944 226 G HN 1.168 nan 8.290 nan 0.000 0.567 227 D N 1.678 122.162 120.400 0.141 0.000 2.441 227 D HA 0.424 5.064 4.640 -0.000 0.000 0.221 227 D C 0.728 177.067 176.300 0.064 0.000 1.156 227 D CA -0.031 54.023 54.000 0.090 0.000 0.896 227 D CB 0.257 41.107 40.800 0.084 0.000 1.028 227 D HN 0.516 nan 8.370 nan 0.000 0.509 228 I N 1.585 122.183 120.570 0.047 0.000 2.671 228 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 228 I C 1.244 177.378 176.117 0.028 0.000 1.148 228 I CA -0.019 61.299 61.300 0.031 0.000 1.386 228 I CB 0.200 38.212 38.000 0.021 0.000 1.406 228 I HN 0.433 nan 8.210 nan 0.000 0.540 229 A N 4.569 127.404 122.820 0.025 0.000 2.715 229 A HA -0.211 4.109 4.320 -0.000 0.000 0.301 229 A C 0.930 178.527 177.584 0.023 0.000 1.515 229 A CA 0.793 52.843 52.037 0.021 0.000 0.816 229 A CB -2.172 16.838 19.000 0.016 0.000 1.004 229 A HN 0.932 nan 8.150 nan 0.000 0.483 230 S N -1.034 114.683 115.700 0.029 0.000 2.563 230 S HA 0.249 4.719 4.470 -0.000 0.000 0.294 230 S C 0.848 175.461 174.600 0.022 0.000 1.279 230 S CA 0.429 58.646 58.200 0.028 0.000 1.069 230 S CB 0.824 64.044 63.200 0.034 0.000 0.828 230 S HN 0.550 nan 8.310 nan 0.000 0.497 231 K N 2.074 122.486 120.400 0.019 0.000 2.365 231 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 231 K C 0.808 177.417 176.600 0.016 0.000 1.042 231 K CA 0.611 56.907 56.287 0.016 0.000 0.987 231 K CB -0.124 32.384 32.500 0.014 0.000 0.779 231 K HN 0.886 nan 8.250 nan 0.000 0.484 232 R N -1.119 119.392 120.500 0.018 0.000 2.829 232 R HA 0.236 4.576 4.340 -0.000 0.000 0.284 232 R C -1.332 174.981 176.300 0.021 0.000 1.006 232 R CA -0.923 55.188 56.100 0.018 0.000 0.844 232 R CB 0.676 30.985 30.300 0.015 0.000 1.309 232 R HN -0.022 nan 8.270 nan 0.000 0.494 233 T N -2.403 112.163 114.554 0.020 0.000 2.812 233 T HA 0.815 5.165 4.350 -0.000 0.000 0.294 233 T C 0.578 175.290 174.700 0.019 0.000 1.159 233 T CA -0.214 61.900 62.100 0.022 0.000 1.008 233 T CB 1.392 70.275 68.868 0.025 0.000 1.289 233 T HN 1.754 nan 8.240 nan 0.000 0.514 234 G N 0.943 109.755 108.800 0.019 0.000 2.642 234 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.231 234 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.231 234 G C 0.137 175.047 174.900 0.016 0.000 1.338 234 G CA 0.157 45.267 45.100 0.016 0.000 0.883 234 G HN 0.958 nan 8.290 nan 0.000 0.570 235 R N 0.078 120.586 120.500 0.013 0.000 2.435 235 R HA 0.332 4.672 4.340 -0.000 0.000 0.221 235 R C 1.736 178.042 176.300 0.011 0.000 0.885 235 R CA 0.310 56.418 56.100 0.013 0.000 1.018 235 R CB 0.345 30.652 30.300 0.013 0.000 1.259 235 R HN 0.981 nan 8.270 nan 0.000 0.597 236 G N 1.080 109.885 108.800 0.009 0.000 2.785 236 G HA2 0.280 4.240 3.960 -0.000 0.000 0.256 236 G HA3 0.280 4.240 3.960 -0.000 0.000 0.256 236 G C 0.493 175.398 174.900 0.008 0.000 1.248 236 G CA 0.377 45.481 45.100 0.008 0.000 0.914 236 G HN 0.379 nan 8.290 nan 0.000 0.580 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925