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 3hi4_1_D DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWPL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.219 174.600 -0.635 0.000 1.055 1 S CA 0.000 57.768 58.200 -0.721 0.000 1.107 1 S CB 0.000 62.425 63.200 -1.291 0.000 0.593 2 T N -0.256 114.197 114.554 -0.170 0.000 2.883 2 T HA 0.886 5.231 4.350 -0.008 0.000 0.301 2 T C -1.053 173.826 174.700 0.298 0.000 1.158 2 T CA -0.904 61.253 62.100 0.095 0.000 1.007 2 T CB 1.372 70.274 68.868 0.056 0.000 1.186 2 T HN 0.866 nan 8.240 nan 0.000 0.499 3 F N -0.574 119.442 119.950 0.111 0.000 2.640 3 F HA 0.893 5.416 4.527 -0.006 0.000 0.324 3 F C -1.740 174.038 175.800 -0.037 0.000 1.077 3 F CA -1.583 56.350 58.000 -0.112 0.000 0.965 3 F CB 1.198 39.932 39.000 -0.444 0.000 1.351 3 F HN 0.469 nan 8.300 nan 0.000 0.487 4 V N 2.384 122.349 119.914 0.085 0.000 2.384 4 V HA 0.737 4.852 4.120 -0.008 0.000 0.287 4 V C 0.370 176.541 176.094 0.128 0.000 1.020 4 V CA -0.548 61.754 62.300 0.003 0.000 0.850 4 V CB 0.727 32.576 31.823 0.044 0.000 0.987 4 V HN 1.174 nan 8.190 nan 0.000 0.436 5 A N 4.104 126.944 122.820 0.035 0.000 2.280 5 A HA 0.395 4.710 4.320 -0.008 0.000 0.268 5 A C 1.479 179.127 177.584 0.106 0.000 1.111 5 A CA -0.012 52.115 52.037 0.151 0.000 0.814 5 A CB 0.248 19.306 19.000 0.098 0.000 1.093 5 A HN 0.931 nan 8.150 nan 0.000 0.498 6 K N -0.226 120.239 120.400 0.108 0.000 2.074 6 K HA -0.227 4.088 4.320 -0.008 0.000 0.209 6 K C 0.757 177.394 176.600 0.063 0.000 1.048 6 K CA 2.234 58.569 56.287 0.080 0.000 0.926 6 K CB -0.226 32.319 32.500 0.076 0.000 0.713 6 K HN 0.828 nan 8.250 nan 0.000 0.444 7 D N -1.495 118.940 120.400 0.059 0.000 2.324 7 D HA 0.056 4.691 4.640 -0.008 0.000 0.235 7 D C 1.000 177.327 176.300 0.045 0.000 1.095 7 D CA 0.751 54.782 54.000 0.050 0.000 0.871 7 D CB 0.285 41.116 40.800 0.051 0.000 0.906 7 D HN 0.483 nan 8.370 nan 0.000 0.522 8 G N -0.552 108.274 108.800 0.042 0.000 2.195 8 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.246 8 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.246 8 G C 0.458 175.368 174.900 0.017 0.000 0.984 8 G CA 0.165 45.285 45.100 0.032 0.000 0.633 8 G HN 0.436 nan 8.290 nan 0.000 0.525 9 T N 1.733 116.295 114.554 0.013 0.000 2.793 9 T HA 0.344 4.690 4.350 -0.008 0.000 0.289 9 T C 0.483 175.134 174.700 -0.081 0.000 0.956 9 T CA 0.853 62.948 62.100 -0.009 0.000 1.177 9 T CB 1.158 70.034 68.868 0.014 0.000 0.897 9 T HN 0.597 nan 8.240 nan 0.000 0.533 10 Q N 4.316 124.076 119.800 -0.066 0.000 2.279 10 Q HA 0.314 4.650 4.340 -0.008 0.000 0.256 10 Q C -0.827 175.092 176.000 -0.136 0.000 0.937 10 Q CA -0.513 55.224 55.803 -0.111 0.000 0.933 10 Q CB 0.402 29.121 28.738 -0.032 0.000 1.189 10 Q HN 0.507 nan 8.270 nan 0.000 0.417 11 I N 4.935 125.306 120.570 -0.331 0.000 2.378 11 I HA 0.190 4.355 4.170 -0.008 0.000 0.291 11 I C -0.532 175.598 176.117 0.021 0.000 0.992 11 I CA -0.802 60.352 61.300 -0.242 0.000 1.154 11 I CB 0.889 38.483 38.000 -0.677 0.000 1.315 11 I HN 0.737 nan 8.210 nan 0.000 0.448 12 Y N 8.393 128.751 120.300 0.096 0.000 2.301 12 Y HA 0.559 5.107 4.550 -0.003 0.000 0.325 12 Y C -0.744 175.371 175.900 0.357 0.000 1.203 12 Y CA -0.313 57.877 58.100 0.151 0.000 1.255 12 Y CB 0.992 39.498 38.460 0.076 0.000 1.232 12 Y HN 0.423 nan 8.280 nan 0.000 0.501 13 F N 2.061 121.605 119.950 -0.677 0.000 2.693 13 F HA 0.639 5.162 4.527 -0.006 0.000 0.309 13 F C -2.141 173.351 175.800 -0.513 0.000 1.129 13 F CA -1.583 56.218 58.000 -0.330 0.000 0.948 13 F CB 1.192 40.231 39.000 0.065 0.000 1.315 13 F HN 0.315 nan 8.300 nan 0.000 0.447 14 K N 1.035 121.338 120.400 -0.163 0.000 2.203 14 K HA 0.498 4.813 4.320 -0.008 0.000 0.251 14 K C -1.797 174.785 176.600 -0.031 0.000 0.944 14 K CA -0.931 55.185 56.287 -0.284 0.000 0.829 14 K CB 1.984 34.181 32.500 -0.506 0.000 1.125 14 K HN 0.703 nan 8.250 nan 0.000 0.430 15 D N 2.427 122.854 120.400 0.044 0.000 2.402 15 D HA 0.211 4.847 4.640 -0.008 0.000 0.252 15 D C -1.506 174.999 176.300 0.341 0.000 1.294 15 D CA -0.414 53.724 54.000 0.230 0.000 0.948 15 D CB 0.560 41.585 40.800 0.375 0.000 1.202 15 D HN 0.314 nan 8.370 nan 0.000 0.561 16 W N 3.284 124.656 121.300 0.121 0.000 2.587 16 W HA 0.664 5.317 4.660 -0.011 0.000 0.324 16 W C 0.918 177.491 176.519 0.090 0.000 1.040 16 W CA -0.398 56.999 57.345 0.087 0.000 1.222 16 W CB 1.272 30.780 29.460 0.080 0.000 1.381 16 W HN 0.674 nan 8.180 nan 0.000 0.483 17 G N 1.567 110.526 108.800 0.265 0.000 2.681 17 G HA2 0.101 4.056 3.960 -0.008 0.000 0.220 17 G HA3 0.101 4.056 3.960 -0.008 0.000 0.220 17 G C -0.599 174.377 174.900 0.126 0.000 1.353 17 G CA -0.322 44.876 45.100 0.163 0.000 0.872 17 G HN 1.037 nan 8.290 nan 0.000 0.557 18 S N -1.095 114.654 115.700 0.083 0.000 2.627 18 S HA 1.092 5.557 4.470 -0.008 0.000 0.283 18 S C 0.476 175.085 174.600 0.015 0.000 1.127 18 S CA 0.490 58.720 58.200 0.051 0.000 0.863 18 S CB 1.702 64.917 63.200 0.025 0.000 1.121 18 S HN 3.039 nan 8.310 nan 0.000 0.479 19 G N 0.885 109.685 108.800 0.000 0.000 2.352 19 G HA2 0.040 3.995 3.960 -0.008 0.000 0.324 19 G HA3 0.040 3.995 3.960 -0.008 0.000 0.324 19 G C -1.555 173.353 174.900 0.014 0.000 1.249 19 G CA -1.120 43.950 45.100 -0.050 0.000 1.053 19 G HN 0.779 nan 8.290 nan 0.000 0.492 20 K N 1.848 122.261 120.400 0.022 0.000 2.448 20 K HA 0.311 4.627 4.320 -0.008 0.000 0.278 20 K C -2.180 174.547 176.600 0.212 0.000 1.009 20 K CA -0.629 55.736 56.287 0.131 0.000 0.995 20 K CB 0.924 33.536 32.500 0.188 0.000 0.917 20 K HN 0.285 nan 8.250 nan 0.000 0.481 21 P HA 0.164 nan 4.420 nan 0.000 0.284 21 P C -0.897 176.425 177.300 0.037 0.000 1.253 21 P CA -0.475 62.677 63.100 0.088 0.000 0.800 21 P CB 1.070 32.788 31.700 0.030 0.000 0.961 22 V N 4.439 124.351 119.914 -0.004 0.000 2.482 22 V HA 0.347 4.462 4.120 -0.008 0.000 0.295 22 V C 0.009 175.931 176.094 -0.288 0.000 1.026 22 V CA -0.622 61.554 62.300 -0.205 0.000 0.856 22 V CB 1.716 33.395 31.823 -0.239 0.000 1.001 22 V HN 0.468 nan 8.190 nan 0.000 0.424 23 L N 5.270 126.269 121.223 -0.373 0.000 2.296 23 L HA 0.701 5.036 4.340 -0.008 0.000 0.286 23 L C -1.340 175.244 176.870 -0.477 0.000 1.023 23 L CA -0.285 54.397 54.840 -0.264 0.000 0.812 23 L CB 1.225 43.189 42.059 -0.157 0.000 1.223 23 L HN 0.500 nan 8.230 nan 0.000 0.421 24 F N 2.899 122.626 119.950 -0.372 0.000 2.443 24 F HA 0.408 4.931 4.527 -0.007 0.000 0.335 24 F C 0.392 175.915 175.800 -0.461 0.000 1.104 24 F CA -0.346 57.185 58.000 -0.783 0.000 1.013 24 F CB 2.106 40.147 39.000 -1.597 0.000 1.136 24 F HN 0.341 nan 8.300 nan 0.000 0.470 25 S N 2.761 118.434 115.700 -0.046 0.000 2.640 25 S HA 0.366 4.831 4.470 -0.008 0.000 0.320 25 S C -0.704 174.105 174.600 0.348 0.000 1.097 25 S CA -0.783 57.439 58.200 0.036 0.000 1.092 25 S CB -0.300 63.023 63.200 0.205 0.000 0.988 25 S HN 0.717 nan 8.310 nan 0.000 0.470 26 H N 2.580 121.834 119.070 0.306 0.000 2.671 26 H HA 0.692 5.244 4.556 -0.006 0.000 0.372 26 H C 0.913 176.321 175.328 0.133 0.000 1.227 26 H CA -0.006 56.203 56.048 0.268 0.000 1.426 26 H CB 0.105 29.842 29.762 -0.041 0.000 1.480 26 H HN 0.584 nan 8.280 nan 0.000 0.611 27 G N -0.644 108.383 108.800 0.380 0.000 2.532 27 G HA2 0.226 4.182 3.960 -0.008 0.000 0.291 27 G HA3 0.226 4.182 3.960 -0.008 0.000 0.291 27 G C -1.386 173.701 174.900 0.312 0.000 1.349 27 G CA -1.181 44.072 45.100 0.255 0.000 1.038 27 G HN 0.792 nan 8.290 nan 0.000 0.518 28 W N 0.952 122.306 121.300 0.091 0.000 2.438 28 W HA 0.596 5.254 4.660 -0.004 0.000 0.324 28 W C -2.019 174.571 176.519 0.119 0.000 1.119 28 W CA -2.291 55.093 57.345 0.064 0.000 1.221 28 W CB 2.023 31.610 29.460 0.212 0.000 1.253 28 W HN 0.253 nan 8.180 nan 0.000 0.555 29 P HA 0.212 nan 4.420 nan 0.000 0.198 29 P C -0.676 176.479 177.300 -0.243 0.000 1.881 29 P CA 0.056 62.745 63.100 -0.684 0.000 1.084 29 P CB 0.268 31.216 31.700 -1.254 0.000 1.818 30 L N 0.393 121.495 121.223 -0.201 0.000 2.884 30 L HA 0.641 4.977 4.340 -0.008 0.000 0.199 30 L C 0.751 177.281 176.870 -0.566 0.000 1.828 30 L CA -0.578 54.099 54.840 -0.272 0.000 2.124 30 L CB 0.151 42.076 42.059 -0.223 0.000 2.736 30 L HN 0.151 nan 8.230 nan 0.000 0.592 31 D N -2.389 117.535 120.400 -0.793 0.000 2.970 31 D HA 0.221 4.857 4.640 -0.008 0.000 0.344 31 D C 0.125 176.079 176.300 -0.576 0.000 1.365 31 D CA -0.010 53.405 54.000 -0.975 0.000 0.910 31 D CB 0.763 41.354 40.800 -0.347 0.000 1.445 31 D HN 0.384 nan 8.370 nan 0.000 0.532 32 A N -0.425 122.274 122.820 -0.201 0.000 2.070 32 A HA -0.103 4.212 4.320 -0.008 0.000 0.220 32 A C 1.264 178.824 177.584 -0.040 0.000 1.159 32 A CA 1.801 53.858 52.037 0.032 0.000 0.656 32 A CB -0.873 18.196 19.000 0.115 0.000 0.800 32 A HN 0.495 nan 8.150 nan 0.000 0.453 33 D N 0.066 120.395 120.400 -0.118 0.000 2.309 33 D HA -0.156 4.479 4.640 -0.008 0.000 0.212 33 D C 1.916 178.114 176.300 -0.171 0.000 0.968 33 D CA 1.517 55.448 54.000 -0.115 0.000 0.882 33 D CB -0.442 40.301 40.800 -0.095 0.000 0.918 33 D HN 0.803 nan 8.370 nan 0.000 0.503 34 M N -2.630 116.788 119.600 -0.304 0.000 2.549 34 M HA -0.013 4.462 4.480 -0.008 0.000 0.260 34 M C 1.036 177.036 176.300 -0.501 0.000 1.076 34 M CA 1.081 56.122 55.300 -0.430 0.000 1.090 34 M CB -0.406 31.818 32.600 -0.627 0.000 1.418 34 M HN -0.049 nan 8.290 nan 0.000 0.486 35 W N 2.126 123.286 121.300 -0.232 0.000 3.278 35 W HA 0.155 4.810 4.660 -0.008 0.000 0.308 35 W C 1.950 178.273 176.519 -0.327 0.000 1.253 35 W CA -0.042 57.074 57.345 -0.382 0.000 1.759 35 W CB 0.012 29.078 29.460 -0.657 0.000 1.093 35 W HN 0.422 nan 8.180 nan 0.000 0.648 36 E N -0.132 120.030 120.200 -0.064 0.000 2.118 36 E HA -0.280 4.066 4.350 -0.008 0.000 0.195 36 E C 1.139 177.697 176.600 -0.070 0.000 0.992 36 E CA 1.448 57.788 56.400 -0.100 0.000 0.804 36 E CB -1.019 28.579 29.700 -0.169 0.000 0.741 36 E HN 0.389 nan 8.360 nan 0.000 0.458 37 Y N 1.156 121.488 120.300 0.054 0.000 2.314 37 Y HA -0.080 4.465 4.550 -0.008 0.000 0.293 37 Y C 2.453 178.427 175.900 0.123 0.000 1.129 37 Y CA 1.249 59.401 58.100 0.088 0.000 1.201 37 Y CB -0.052 38.430 38.460 0.036 0.000 0.999 37 Y HN 0.025 nan 8.280 nan 0.000 0.541 38 Q N -0.540 119.371 119.800 0.185 0.000 2.137 38 Q HA -0.079 4.256 4.340 -0.008 0.000 0.198 38 Q C 2.199 178.295 176.000 0.159 0.000 0.960 38 Q CA 1.229 57.129 55.803 0.161 0.000 0.847 38 Q CB -0.245 28.553 28.738 0.099 0.000 0.915 38 Q HN 0.502 nan 8.270 nan 0.000 0.448 39 M N 0.002 119.601 119.600 -0.000 0.000 2.086 39 M HA -0.178 4.297 4.480 -0.008 0.000 0.261 39 M C 2.091 178.611 176.300 0.367 0.000 1.067 39 M CA 1.427 56.802 55.300 0.124 0.000 1.116 39 M CB -0.292 32.271 32.600 -0.060 0.000 1.348 39 M HN 0.167 nan 8.290 nan 0.000 0.407 40 E N 0.171 120.595 120.200 0.373 0.000 2.077 40 E HA -0.225 4.120 4.350 -0.008 0.000 0.193 40 E C 1.876 178.636 176.600 0.266 0.000 0.989 40 E CA 1.531 58.106 56.400 0.292 0.000 0.800 40 E CB -0.344 29.466 29.700 0.183 0.000 0.746 40 E HN 0.581 nan 8.360 nan 0.000 0.452 41 Y N 0.775 121.185 120.300 0.182 0.000 2.224 41 Y HA -0.149 4.396 4.550 -0.008 0.000 0.289 41 Y C 2.225 178.241 175.900 0.193 0.000 1.146 41 Y CA 1.599 59.801 58.100 0.171 0.000 1.182 41 Y CB -0.059 38.503 38.460 0.171 0.000 0.983 41 Y HN 0.002 nan 8.280 nan 0.000 0.524 42 L N -1.712 119.742 121.223 0.386 0.000 2.249 42 L HA -0.081 4.254 4.340 -0.008 0.000 0.207 42 L C 2.344 179.416 176.870 0.338 0.000 1.090 42 L CA 0.874 55.936 54.840 0.369 0.000 0.802 42 L CB -0.377 41.909 42.059 0.379 0.000 0.947 42 L HN 0.012 nan 8.230 nan 0.000 0.453 43 S N -0.417 115.461 115.700 0.296 0.000 2.461 43 S HA -0.066 4.400 4.470 -0.008 0.000 0.228 43 S C 1.817 176.497 174.600 0.133 0.000 1.005 43 S CA 1.034 59.384 58.200 0.250 0.000 0.942 43 S CB 0.032 63.415 63.200 0.305 0.000 0.776 43 S HN 0.486 nan 8.310 nan 0.000 0.514 44 S N 0.693 116.444 115.700 0.085 0.000 2.671 44 S HA 0.257 4.722 4.470 -0.008 0.000 0.220 44 S C 0.848 175.438 174.600 -0.016 0.000 0.951 44 S CA -0.208 58.000 58.200 0.012 0.000 0.932 44 S CB -0.021 63.168 63.200 -0.018 0.000 0.777 44 S HN 0.276 nan 8.310 nan 0.000 0.508 45 R N 0.431 120.948 120.500 0.029 0.000 2.659 45 R HA 0.372 4.708 4.340 -0.008 0.000 0.418 45 R C 0.920 177.237 176.300 0.028 0.000 1.076 45 R CA 0.273 56.385 56.100 0.021 0.000 1.093 45 R CB 0.573 30.874 30.300 0.003 0.000 1.400 45 R HN 0.452 nan 8.270 nan 0.000 0.583 46 G N -0.048 108.730 108.800 -0.037 0.000 2.159 46 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.227 46 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.227 46 G C -0.375 174.261 174.900 -0.440 0.000 0.986 46 G CA -0.274 44.689 45.100 -0.228 0.000 0.651 46 G HN 0.249 nan 8.290 nan 0.000 0.523 47 Y N -0.368 119.978 120.300 0.076 0.000 2.528 47 Y HA 0.727 5.272 4.550 -0.008 0.000 0.335 47 Y C 0.789 176.758 175.900 0.116 0.000 1.093 47 Y CA -1.088 57.068 58.100 0.094 0.000 1.134 47 Y CB 1.104 39.636 38.460 0.120 0.000 1.253 47 Y HN 0.155 nan 8.280 nan 0.000 0.478 48 R N 1.364 122.024 120.500 0.267 0.000 2.229 48 R HA 0.425 4.760 4.340 -0.008 0.000 0.328 48 R C -1.043 175.408 176.300 0.253 0.000 1.009 48 R CA -0.384 55.850 56.100 0.222 0.000 0.864 48 R CB 0.529 30.920 30.300 0.151 0.000 1.085 48 R HN 0.856 nan 8.270 nan 0.000 0.453 49 T N 2.043 116.769 114.554 0.286 0.000 2.859 49 T HA 0.606 4.951 4.350 -0.008 0.000 0.281 49 T C -0.072 174.738 174.700 0.182 0.000 1.005 49 T CA -0.761 61.510 62.100 0.286 0.000 1.025 49 T CB 1.292 70.374 68.868 0.356 0.000 0.977 49 T HN 0.407 nan 8.240 nan 0.000 0.458 50 I N 1.600 122.276 120.570 0.176 0.000 2.533 50 I HA 0.726 4.891 4.170 -0.008 0.000 0.290 50 I C -0.335 175.873 176.117 0.150 0.000 1.056 50 I CA -0.813 60.566 61.300 0.131 0.000 1.057 50 I CB 2.185 40.245 38.000 0.100 0.000 1.240 50 I HN 1.076 nan 8.210 nan 0.000 0.423 51 A N 5.357 128.249 122.820 0.119 0.000 2.488 51 A HA 0.863 5.179 4.320 -0.008 0.000 0.298 51 A C -1.184 176.538 177.584 0.231 0.000 1.044 51 A CA -0.509 51.593 52.037 0.108 0.000 0.693 51 A CB 1.010 20.015 19.000 0.008 0.000 1.272 51 A HN 0.601 nan 8.150 nan 0.000 0.402 52 F N 0.031 120.139 119.950 0.262 0.000 2.541 52 F HA 0.825 5.347 4.527 -0.008 0.000 0.331 52 F C -0.742 175.295 175.800 0.396 0.000 1.057 52 F CA -1.237 56.957 58.000 0.324 0.000 0.975 52 F CB 1.095 40.257 39.000 0.269 0.000 1.246 52 F HN 0.330 nan 8.300 nan 0.000 0.484 53 D N 1.686 122.388 120.400 0.503 0.000 2.274 53 D HA 0.216 4.851 4.640 -0.008 0.000 0.239 53 D C -0.136 176.551 176.300 0.645 0.000 1.104 53 D CA -0.366 53.894 54.000 0.433 0.000 0.840 53 D CB 1.470 42.468 40.800 0.330 0.000 1.100 53 D HN 0.622 nan 8.370 nan 0.000 0.477 54 R N 1.915 122.846 120.500 0.719 0.000 2.697 54 R HA -0.022 4.313 4.340 -0.008 0.000 0.265 54 R C 0.461 177.056 176.300 0.492 0.000 1.009 54 R CA -0.431 55.990 56.100 0.536 0.000 1.099 54 R CB 0.629 30.946 30.300 0.028 0.000 0.965 54 R HN 0.475 nan 8.270 nan 0.000 0.428 55 R N 2.439 123.157 120.500 0.364 0.000 2.566 55 R HA 0.051 4.386 4.340 -0.008 0.000 0.273 55 R C 0.687 177.175 176.300 0.313 0.000 0.981 55 R CA 0.530 56.807 56.100 0.295 0.000 1.091 55 R CB 0.062 30.526 30.300 0.272 0.000 0.924 55 R HN 0.888 nan 8.270 nan 0.000 0.411 56 G N 1.387 110.263 108.800 0.126 0.000 2.217 56 G HA2 -0.278 3.678 3.960 -0.008 0.000 0.246 56 G HA3 -0.278 3.678 3.960 -0.008 0.000 0.246 56 G C -0.288 174.313 174.900 -0.497 0.000 0.990 56 G CA 0.105 45.121 45.100 -0.140 0.000 0.627 56 G HN 0.545 nan 8.290 nan 0.000 0.522 57 F N 0.162 120.152 119.950 0.067 0.000 2.556 57 F HA 0.640 5.162 4.527 -0.007 0.000 0.327 57 F C 1.383 177.173 175.800 -0.018 0.000 1.059 57 F CA 0.463 58.474 58.000 0.017 0.000 0.953 57 F CB 1.511 40.553 39.000 0.070 0.000 1.227 57 F HN 0.864 nan 8.300 nan 0.000 0.478 58 G N 1.887 110.725 108.800 0.065 0.000 2.591 58 G HA2 -0.349 3.606 3.960 -0.008 0.000 0.298 58 G HA3 -0.349 3.606 3.960 -0.008 0.000 0.298 58 G C 0.722 175.580 174.900 -0.071 0.000 1.195 58 G CA 0.463 45.544 45.100 -0.031 0.000 0.989 58 G HN 0.686 nan 8.290 nan 0.000 0.551 59 R N 0.696 121.123 120.500 -0.120 0.000 2.359 59 R HA 0.445 4.780 4.340 -0.008 0.000 0.231 59 R C 1.031 177.322 176.300 -0.014 0.000 0.913 59 R CA 0.481 56.470 56.100 -0.185 0.000 1.075 59 R CB 0.370 30.317 30.300 -0.589 0.000 1.087 59 R HN 0.320 nan 8.270 nan 0.000 0.515 60 S N 0.462 116.209 115.700 0.078 0.000 2.645 60 S HA 0.114 4.579 4.470 -0.008 0.000 0.266 60 S C -0.020 174.612 174.600 0.053 0.000 1.258 60 S CA -0.685 57.584 58.200 0.116 0.000 0.990 60 S CB 0.851 64.160 63.200 0.182 0.000 0.967 60 S HN 0.066 nan 8.310 nan 0.000 0.556 61 D N 1.299 121.724 120.400 0.041 0.000 2.363 61 D HA 0.137 4.772 4.640 -0.008 0.000 0.240 61 D C 0.012 176.329 176.300 0.029 0.000 1.236 61 D CA 0.309 54.324 54.000 0.025 0.000 0.927 61 D CB 0.297 41.110 40.800 0.022 0.000 1.150 61 D HN 0.403 nan 8.370 nan 0.000 0.458 62 Q N 0.881 120.694 119.800 0.022 0.000 2.851 62 Q HA 0.269 4.604 4.340 -0.008 0.000 0.331 62 Q C -2.111 173.928 176.000 0.065 0.000 0.979 62 Q CA -1.443 54.370 55.803 0.016 0.000 0.955 62 Q CB 1.367 30.098 28.738 -0.012 0.000 1.298 62 Q HN 0.260 nan 8.270 nan 0.000 0.432 63 P HA -0.110 nan 4.420 nan 0.000 0.271 63 P C 0.304 177.700 177.300 0.160 0.000 1.218 63 P CA -0.316 62.856 63.100 0.120 0.000 0.780 63 P CB 1.162 32.921 31.700 0.098 0.000 0.901 64 W N 3.295 124.600 121.300 0.008 0.000 2.374 64 W HA -0.100 4.555 4.660 -0.010 0.000 0.288 64 W C 0.002 176.528 176.519 0.011 0.000 1.218 64 W CA 1.638 58.986 57.345 0.006 0.000 1.245 64 W CB 0.142 29.602 29.460 -0.000 0.000 1.126 64 W HN 0.408 nan 8.180 nan 0.000 0.545 65 T N -3.540 111.062 114.554 0.079 0.000 2.942 65 T HA 0.559 4.904 4.350 -0.008 0.000 0.289 65 T C 0.703 175.383 174.700 -0.032 0.000 1.044 65 T CA 0.183 62.264 62.100 -0.031 0.000 1.023 65 T CB 1.598 70.507 68.868 0.068 0.000 1.123 65 T HN 0.378 nan 8.240 nan 0.000 0.512 66 G N 1.440 110.190 108.800 -0.084 0.000 2.132 66 G HA2 -0.223 3.733 3.960 -0.008 0.000 0.234 66 G HA3 -0.223 3.733 3.960 -0.008 0.000 0.234 66 G C 0.061 174.856 174.900 -0.175 0.000 0.989 66 G CA -0.329 44.711 45.100 -0.100 0.000 0.676 66 G HN 0.851 nan 8.290 nan 0.000 0.522 67 N N 1.981 120.587 118.700 -0.157 0.000 3.103 67 N HA 0.364 5.099 4.740 -0.008 0.000 0.305 67 N C -0.224 175.039 175.510 -0.413 0.000 1.232 67 N CA 1.194 54.175 53.050 -0.115 0.000 1.190 67 N CB 0.261 38.773 38.487 0.041 0.000 1.461 67 N HN 0.863 nan 8.380 nan 0.000 0.538 68 D N -2.531 117.259 120.400 -1.016 0.000 2.622 68 D HA 0.110 4.745 4.640 -0.008 0.000 0.255 68 D C 0.231 175.868 176.300 -1.106 0.000 1.246 68 D CA -0.729 52.816 54.000 -0.758 0.000 0.795 68 D CB 0.242 40.839 40.800 -0.338 0.000 1.369 68 D HN -0.167 nan 8.370 nan 0.000 0.425 69 Y N 0.263 120.351 120.300 -0.353 0.000 2.293 69 Y HA -0.083 4.463 4.550 -0.007 0.000 0.291 69 Y C 1.551 177.449 175.900 -0.003 0.000 1.137 69 Y CA 1.435 59.527 58.100 -0.013 0.000 1.202 69 Y CB -0.165 38.435 38.460 0.233 0.000 0.990 69 Y HN 0.449 nan 8.280 nan 0.000 0.537 70 D N -1.130 119.300 120.400 0.051 0.000 2.117 70 D HA -0.133 4.502 4.640 -0.008 0.000 0.198 70 D C 2.102 178.429 176.300 0.044 0.000 0.982 70 D CA 1.884 55.922 54.000 0.063 0.000 0.828 70 D CB -0.532 40.274 40.800 0.011 0.000 0.967 70 D HN 0.268 nan 8.370 nan 0.000 0.464 71 T N 0.872 115.372 114.554 -0.092 0.000 2.777 71 T HA -0.105 4.241 4.350 -0.008 0.000 0.266 71 T C 1.734 176.475 174.700 0.068 0.000 1.040 71 T CA 0.602 62.669 62.100 -0.054 0.000 1.141 71 T CB -0.329 68.454 68.868 -0.141 0.000 0.868 71 T HN 0.023 nan 8.240 nan 0.000 0.444 72 F N 2.091 122.088 119.950 0.078 0.000 2.126 72 F HA 0.039 4.562 4.527 -0.008 0.000 0.299 72 F C 2.752 178.615 175.800 0.104 0.000 1.096 72 F CA 0.173 58.217 58.000 0.073 0.000 1.255 72 F CB -1.549 37.473 39.000 0.038 0.000 0.997 72 F HN 0.166 nan 8.300 nan 0.000 0.479 73 A N 0.003 123.034 122.820 0.352 0.000 1.902 73 A HA -0.184 4.131 4.320 -0.008 0.000 0.217 73 A C 1.946 179.703 177.584 0.289 0.000 1.181 73 A CA 2.072 54.320 52.037 0.351 0.000 0.623 73 A CB -0.815 18.413 19.000 0.380 0.000 0.818 73 A HN 0.286 nan 8.150 nan 0.000 0.443 74 D N -0.020 120.530 120.400 0.250 0.000 2.234 74 D HA -0.065 4.571 4.640 -0.008 0.000 0.205 74 D C 1.243 177.592 176.300 0.081 0.000 0.962 74 D CA 0.947 55.067 54.000 0.201 0.000 0.855 74 D CB -0.332 40.595 40.800 0.212 0.000 0.951 74 D HN 0.365 nan 8.370 nan 0.000 0.500 75 D N 0.513 120.973 120.400 0.100 0.000 2.097 75 D HA -0.092 4.544 4.640 -0.008 0.000 0.195 75 D C 2.285 178.530 176.300 -0.092 0.000 0.989 75 D CA 0.496 54.548 54.000 0.087 0.000 0.827 75 D CB -0.207 40.651 40.800 0.097 0.000 0.966 75 D HN 0.255 nan 8.370 nan 0.000 0.456 76 I N 1.224 121.661 120.570 -0.222 0.000 2.226 76 I HA -0.273 3.892 4.170 -0.008 0.000 0.245 76 I C 2.495 178.331 176.117 -0.468 0.000 1.100 76 I CA 1.003 62.040 61.300 -0.438 0.000 1.374 76 I CB -0.246 37.520 38.000 -0.390 0.000 1.057 76 I HN -0.076 nan 8.210 nan 0.000 0.413 77 A N 0.287 122.913 122.820 -0.324 0.000 1.917 77 A HA -0.283 4.033 4.320 -0.008 0.000 0.219 77 A C 2.254 179.655 177.584 -0.306 0.000 1.182 77 A CA 1.769 53.620 52.037 -0.309 0.000 0.633 77 A CB -0.631 18.045 19.000 -0.540 0.000 0.819 77 A HN 0.513 nan 8.150 nan 0.000 0.448 78 Q N -1.335 118.296 119.800 -0.283 0.000 2.123 78 Q HA -0.098 4.237 4.340 -0.008 0.000 0.199 78 Q C 2.090 177.687 176.000 -0.672 0.000 0.966 78 Q CA 1.226 56.826 55.803 -0.338 0.000 0.845 78 Q CB -0.299 28.338 28.738 -0.168 0.000 0.907 78 Q HN 0.593 nan 8.270 nan 0.000 0.439 79 L N 0.933 121.620 121.223 -0.892 0.000 2.046 79 L HA -0.143 4.192 4.340 -0.008 0.000 0.208 79 L C 1.981 178.508 176.870 -0.573 0.000 1.077 79 L CA 1.544 55.766 54.840 -1.030 0.000 0.747 79 L CB -0.391 41.166 42.059 -0.837 0.000 0.896 79 L HN 0.159 nan 8.230 nan 0.000 0.432 80 I N -0.506 119.791 120.570 -0.455 0.000 2.264 80 I HA -0.310 3.855 4.170 -0.008 0.000 0.248 80 I C 2.321 178.306 176.117 -0.220 0.000 1.111 80 I CA 1.572 62.681 61.300 -0.319 0.000 1.382 80 I CB -0.230 37.568 38.000 -0.336 0.000 1.060 80 I HN 0.364 nan 8.210 nan 0.000 0.418 81 E N -0.578 119.497 120.200 -0.208 0.000 2.076 81 E HA -0.233 4.112 4.350 -0.008 0.000 0.190 81 E C 2.033 178.560 176.600 -0.122 0.000 0.979 81 E CA 0.788 57.110 56.400 -0.131 0.000 0.807 81 E CB -0.140 29.501 29.700 -0.098 0.000 0.761 81 E HN 0.445 nan 8.360 nan 0.000 0.454 82 H N 0.493 119.392 119.070 -0.284 0.000 2.353 82 H HA -0.096 4.455 4.556 -0.008 0.000 0.298 82 H C 1.408 176.631 175.328 -0.174 0.000 1.103 82 H CA 1.587 57.486 56.048 -0.247 0.000 1.293 82 H CB -0.014 29.497 29.762 -0.419 0.000 1.372 82 H HN 0.089 nan 8.280 nan 0.000 0.501 83 L N -0.357 120.716 121.223 -0.249 0.000 2.607 83 L HA 0.076 4.411 4.340 -0.008 0.000 0.228 83 L C 0.454 177.234 176.870 -0.149 0.000 1.123 83 L CA 0.463 55.169 54.840 -0.224 0.000 0.890 83 L CB 0.126 42.093 42.059 -0.155 0.000 1.103 83 L HN 0.281 nan 8.230 nan 0.000 0.468 84 D N 1.317 121.635 120.400 -0.137 0.000 2.689 84 D HA -0.200 4.435 4.640 -0.008 0.000 0.237 84 D C -0.090 176.168 176.300 -0.069 0.000 1.148 84 D CA 0.585 54.532 54.000 -0.089 0.000 0.656 84 D CB -0.908 39.848 40.800 -0.073 0.000 1.050 84 D HN 0.167 nan 8.370 nan 0.000 0.426 85 L N -0.170 121.004 121.223 -0.082 0.000 2.417 85 L HA 0.360 4.696 4.340 -0.008 0.000 0.268 85 L C 1.064 177.913 176.870 -0.035 0.000 1.158 85 L CA 0.201 55.005 54.840 -0.060 0.000 0.819 85 L CB 0.816 42.825 42.059 -0.084 0.000 1.112 85 L HN -0.032 nan 8.230 nan 0.000 0.458 86 K N 1.123 121.513 120.400 -0.017 0.000 2.498 86 K HA 0.290 4.605 4.320 -0.008 0.000 0.254 86 K C -0.729 175.874 176.600 0.006 0.000 0.933 86 K CA -0.790 55.495 56.287 -0.002 0.000 0.806 86 K CB 1.908 34.407 32.500 -0.002 0.000 1.301 86 K HN 0.516 nan 8.250 nan 0.000 0.432 87 E N -0.319 119.889 120.200 0.014 0.000 2.476 87 E HA -0.192 4.153 4.350 -0.008 0.000 0.251 87 E C -0.501 176.110 176.600 0.018 0.000 1.130 87 E CA 0.383 56.794 56.400 0.018 0.000 0.736 87 E CB -1.027 28.685 29.700 0.020 0.000 1.298 87 E HN 0.263 nan 8.360 nan 0.000 0.400 88 V N 1.001 120.919 119.914 0.005 0.000 2.555 88 V HA 0.138 4.254 4.120 -0.008 0.000 0.286 88 V C 0.390 176.473 176.094 -0.019 0.000 1.044 88 V CA 0.482 62.769 62.300 -0.020 0.000 1.026 88 V CB 1.527 33.312 31.823 -0.063 0.000 0.981 88 V HN 0.201 nan 8.190 nan 0.000 0.480 89 T N 8.894 123.422 114.554 -0.044 0.000 2.743 89 T HA 0.460 4.805 4.350 -0.008 0.000 0.293 89 T C -0.164 174.434 174.700 -0.171 0.000 0.945 89 T CA -0.125 61.947 62.100 -0.046 0.000 1.030 89 T CB 0.543 69.404 68.868 -0.012 0.000 0.912 89 T HN 0.568 nan 8.240 nan 0.000 0.483 90 L N 3.826 124.971 121.223 -0.130 0.000 2.289 90 L HA 0.595 4.930 4.340 -0.008 0.000 0.285 90 L C -0.446 176.270 176.870 -0.256 0.000 1.049 90 L CA -0.863 53.865 54.840 -0.186 0.000 0.804 90 L CB 1.226 43.243 42.059 -0.070 0.000 1.195 90 L HN 0.333 nan 8.230 nan 0.000 0.428 91 V N 2.181 121.848 119.914 -0.412 0.000 2.483 91 V HA 0.628 4.743 4.120 -0.008 0.000 0.297 91 V C 0.291 176.255 176.094 -0.217 0.000 1.027 91 V CA -0.533 61.519 62.300 -0.413 0.000 0.855 91 V CB 1.648 32.989 31.823 -0.803 0.000 0.995 91 V HN 0.859 nan 8.190 nan 0.000 0.424 92 G N 3.281 112.077 108.800 -0.007 0.000 2.478 92 G HA2 0.621 4.577 3.960 -0.008 0.000 0.317 92 G HA3 0.621 4.577 3.960 -0.008 0.000 0.317 92 G C -1.468 173.611 174.900 0.298 0.000 1.259 92 G CA -0.461 44.723 45.100 0.139 0.000 0.933 92 G HN 0.489 nan 8.290 nan 0.000 0.478 93 F N 3.829 123.972 119.950 0.321 0.000 2.404 93 F HA 0.592 5.115 4.527 -0.008 0.000 0.354 93 F C 0.906 176.710 175.800 0.006 0.000 1.122 93 F CA 0.361 58.433 58.000 0.119 0.000 1.080 93 F CB 1.528 40.497 39.000 -0.050 0.000 1.131 93 F HN 0.797 nan 8.300 nan 0.000 0.471 94 S N 4.671 119.815 115.700 -0.926 0.000 4.116 94 S HA -0.379 4.087 4.470 -0.008 0.000 0.623 94 S C 1.504 175.865 174.600 -0.398 0.000 1.933 94 S CA 1.847 59.539 58.200 -0.846 0.000 4.224 94 S CB -1.476 60.987 63.200 -1.229 0.000 0.208 94 S HN 1.062 nan 8.310 nan 0.000 0.527 95 M N 1.244 120.684 119.600 -0.267 0.000 2.446 95 M HA 0.210 4.685 4.480 -0.008 0.000 0.263 95 M C 1.696 178.057 176.300 0.102 0.000 1.066 95 M CA 2.232 57.532 55.300 -0.001 0.000 1.087 95 M CB -0.825 31.892 32.600 0.195 0.000 1.406 95 M HN 0.497 nan 8.290 nan 0.000 0.459 96 G N 0.175 108.970 108.800 -0.009 0.000 2.650 96 G HA2 0.141 4.096 3.960 -0.008 0.000 0.214 96 G HA3 0.141 4.096 3.960 -0.008 0.000 0.214 96 G C 1.354 176.287 174.900 0.055 0.000 1.136 96 G CA 0.403 45.536 45.100 0.055 0.000 0.789 96 G HN 0.624 nan 8.290 nan 0.000 0.536 97 G N 0.817 109.581 108.800 -0.060 0.000 2.421 97 G HA2 0.104 4.060 3.960 -0.008 0.000 0.217 97 G HA3 0.104 4.060 3.960 -0.008 0.000 0.217 97 G C 1.666 176.409 174.900 -0.261 0.000 1.143 97 G CA 1.117 46.139 45.100 -0.129 0.000 0.784 97 G HN 0.442 nan 8.290 nan 0.000 0.541 98 G N 1.535 110.102 108.800 -0.389 0.000 2.402 98 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.216 98 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.216 98 G C 1.457 176.317 174.900 -0.065 0.000 1.162 98 G CA 1.536 46.088 45.100 -0.913 0.000 0.777 98 G HN 0.538 nan 8.290 nan 0.000 0.539 99 D N 0.872 121.529 120.400 0.427 0.000 2.249 99 D HA -0.090 4.546 4.640 -0.008 0.000 0.205 99 D C 2.546 179.040 176.300 0.323 0.000 0.962 99 D CA 1.181 55.504 54.000 0.537 0.000 0.860 99 D CB -0.807 40.339 40.800 0.577 0.000 0.955 99 D HN 0.406 nan 8.370 nan 0.000 0.505 100 V N -1.078 118.955 119.914 0.199 0.000 2.453 100 V HA 0.029 4.144 4.120 -0.008 0.000 0.247 100 V C 2.572 178.781 176.094 0.191 0.000 1.048 100 V CA 1.253 63.656 62.300 0.172 0.000 1.049 100 V CB -1.238 30.631 31.823 0.077 0.000 0.672 100 V HN 0.244 nan 8.190 nan 0.000 0.457 101 A N 1.192 124.064 122.820 0.086 0.000 1.877 101 A HA -0.218 4.097 4.320 -0.008 0.000 0.216 101 A C 2.395 180.072 177.584 0.156 0.000 1.186 101 A CA 2.344 54.421 52.037 0.067 0.000 0.620 101 A CB -0.657 18.307 19.000 -0.060 0.000 0.822 101 A HN 0.538 nan 8.150 nan 0.000 0.443 102 R N -1.457 119.186 120.500 0.239 0.000 2.189 102 R HA -0.097 4.238 4.340 -0.008 0.000 0.218 102 R C 1.790 178.242 176.300 0.255 0.000 1.074 102 R CA 1.564 57.829 56.100 0.275 0.000 0.991 102 R CB -0.935 29.606 30.300 0.402 0.000 0.883 102 R HN 0.661 nan 8.270 nan 0.000 0.457 103 Y N 0.178 120.594 120.300 0.192 0.000 2.163 103 Y HA -0.090 4.456 4.550 -0.007 0.000 0.288 103 Y C 1.670 177.683 175.900 0.189 0.000 1.136 103 Y CA 1.832 60.057 58.100 0.208 0.000 1.147 103 Y CB -0.309 38.216 38.460 0.108 0.000 0.987 103 Y HN 0.029 nan 8.280 nan 0.000 0.509 104 I N 0.692 121.215 120.570 -0.078 0.000 2.163 104 I HA -0.373 3.792 4.170 -0.008 0.000 0.243 104 I C 2.732 178.768 176.117 -0.135 0.000 1.085 104 I CA 1.492 62.694 61.300 -0.164 0.000 1.347 104 I CB -0.851 37.159 38.000 0.017 0.000 1.044 104 I HN 0.398 nan 8.210 nan 0.000 0.408 105 A N 0.710 123.505 122.820 -0.041 0.000 1.902 105 A HA -0.198 4.117 4.320 -0.008 0.000 0.217 105 A C 2.372 179.896 177.584 -0.099 0.000 1.181 105 A CA 1.633 53.646 52.037 -0.039 0.000 0.623 105 A CB -0.502 18.507 19.000 0.016 0.000 0.818 105 A HN 0.364 nan 8.150 nan 0.000 0.443 106 R N -2.104 118.319 120.500 -0.127 0.000 2.173 106 R HA 0.088 4.424 4.340 -0.008 0.000 0.208 106 R C 1.161 177.152 176.300 -0.515 0.000 1.035 106 R CA 1.085 57.019 56.100 -0.276 0.000 1.004 106 R CB -0.015 30.128 30.300 -0.262 0.000 0.917 106 R HN 0.646 nan 8.270 nan 0.000 0.462 107 H N -1.153 117.742 119.070 -0.291 0.000 3.170 107 H HA 0.254 4.806 4.556 -0.008 0.000 0.264 107 H C 0.803 175.957 175.328 -0.290 0.000 1.113 107 H CA 0.583 56.444 56.048 -0.311 0.000 1.194 107 H CB 1.364 30.851 29.762 -0.459 0.000 1.553 107 H HN 0.306 nan 8.280 nan 0.000 0.538 108 G N 1.224 109.903 108.800 -0.202 0.000 2.828 108 G HA2 -0.278 3.678 3.960 -0.008 0.000 0.463 108 G HA3 -0.278 3.678 3.960 -0.008 0.000 0.463 108 G C 0.543 175.371 174.900 -0.120 0.000 1.394 108 G CA 0.089 45.115 45.100 -0.124 0.000 0.862 108 G HN 0.374 nan 8.290 nan 0.000 0.540 109 S N -1.032 114.644 115.700 -0.040 0.000 2.601 109 S HA 0.594 5.060 4.470 -0.008 0.000 0.244 109 S C 1.938 176.559 174.600 0.036 0.000 1.001 109 S CA 0.877 59.085 58.200 0.014 0.000 0.984 109 S CB 0.918 64.133 63.200 0.024 0.000 0.842 109 S HN 2.120 nan 8.310 nan 0.000 0.474 110 A N 2.783 125.619 122.820 0.026 0.000 1.972 110 A HA -0.014 4.302 4.320 -0.008 0.000 0.219 110 A C 2.157 179.767 177.584 0.044 0.000 1.169 110 A CA 0.870 52.924 52.037 0.029 0.000 0.635 110 A CB -0.382 18.631 19.000 0.021 0.000 0.810 110 A HN 0.593 nan 8.150 nan 0.000 0.446 111 R N -0.858 119.686 120.500 0.074 0.000 2.334 111 R HA 0.225 4.560 4.340 -0.008 0.000 0.220 111 R C -0.792 175.548 176.300 0.068 0.000 0.917 111 R CA -0.047 56.094 56.100 0.068 0.000 1.073 111 R CB 0.244 30.589 30.300 0.075 0.000 1.056 111 R HN 0.271 nan 8.270 nan 0.000 0.506 112 V N 0.687 120.649 119.914 0.079 0.000 2.384 112 V HA 0.291 4.406 4.120 -0.008 0.000 0.287 112 V C 0.689 176.815 176.094 0.054 0.000 1.020 112 V CA -0.327 62.021 62.300 0.080 0.000 0.850 112 V CB 1.490 33.389 31.823 0.126 0.000 0.987 112 V HN 0.190 nan 8.190 nan 0.000 0.436 113 A N 3.720 126.565 122.820 0.040 0.000 2.021 113 A HA 0.658 4.973 4.320 -0.008 0.000 0.216 113 A C 1.057 178.665 177.584 0.039 0.000 1.163 113 A CA 1.029 53.081 52.037 0.025 0.000 0.676 113 A CB 0.027 19.032 19.000 0.010 0.000 0.818 113 A HN 1.221 nan 8.150 nan 0.000 0.453 114 G N -2.028 106.828 108.800 0.093 0.000 2.506 114 G HA2 0.499 4.454 3.960 -0.008 0.000 0.292 114 G HA3 0.499 4.454 3.960 -0.008 0.000 0.292 114 G C -2.083 172.935 174.900 0.197 0.000 1.425 114 G CA -0.256 44.967 45.100 0.206 0.000 0.788 114 G HN 0.761 nan 8.290 nan 0.000 0.490 115 L N 0.133 121.479 121.223 0.205 0.000 2.431 115 L HA 0.848 5.183 4.340 -0.008 0.000 0.266 115 L C -1.138 175.646 176.870 -0.143 0.000 0.978 115 L CA -0.808 54.049 54.840 0.028 0.000 0.822 115 L CB 2.280 44.358 42.059 0.031 0.000 1.310 115 L HN 0.522 nan 8.230 nan 0.000 0.409 116 V N 5.996 125.783 119.914 -0.212 0.000 2.487 116 V HA 0.508 4.624 4.120 -0.008 0.000 0.298 116 V C -0.461 175.551 176.094 -0.137 0.000 1.028 116 V CA -0.485 61.640 62.300 -0.291 0.000 0.860 116 V CB 1.682 33.295 31.823 -0.351 0.000 0.991 116 V HN 0.612 nan 8.190 nan 0.000 0.427 117 L N 6.119 127.284 121.223 -0.096 0.000 2.294 117 L HA 0.569 4.905 4.340 -0.008 0.000 0.283 117 L C -0.784 176.106 176.870 0.033 0.000 1.015 117 L CA -0.287 54.535 54.840 -0.030 0.000 0.831 117 L CB 1.369 43.405 42.059 -0.038 0.000 1.217 117 L HN 0.434 nan 8.230 nan 0.000 0.420 118 L N 3.578 124.859 121.223 0.098 0.000 2.280 118 L HA 0.455 4.790 4.340 -0.008 0.000 0.287 118 L C 1.117 178.044 176.870 0.095 0.000 1.023 118 L CA -0.563 54.403 54.840 0.211 0.000 0.819 118 L CB 1.461 43.698 42.059 0.296 0.000 1.212 118 L HN 0.879 nan 8.230 nan 0.000 0.420 119 G N 2.616 111.396 108.800 -0.033 0.000 2.341 119 G HA2 -0.237 3.719 3.960 -0.008 0.000 0.292 119 G HA3 -0.237 3.719 3.960 -0.008 0.000 0.292 119 G C 0.358 175.046 174.900 -0.353 0.000 1.021 119 G CA 0.441 45.228 45.100 -0.522 0.000 0.905 119 G HN 0.855 nan 8.290 nan 0.000 0.508 120 A N -0.990 121.754 122.820 -0.126 0.000 2.286 120 A HA 0.775 5.090 4.320 -0.008 0.000 0.286 120 A C 1.652 179.127 177.584 -0.182 0.000 1.097 120 A CA 0.269 52.199 52.037 -0.178 0.000 0.821 120 A CB 1.129 20.052 19.000 -0.127 0.000 1.076 120 A HN 1.505 nan 8.150 nan 0.000 0.490 121 V N -0.634 119.087 119.914 -0.322 0.000 3.217 121 V HA 0.025 4.140 4.120 -0.008 0.000 0.264 121 V C 1.033 177.012 176.094 -0.191 0.000 1.135 121 V CA 1.203 63.291 62.300 -0.354 0.000 1.142 121 V CB -2.096 29.556 31.823 -0.285 0.000 0.754 121 V HN 0.898 nan 8.190 nan 0.000 0.484 122 T N -0.335 114.059 114.554 -0.266 0.000 2.926 122 T HA 0.289 4.634 4.350 -0.008 0.000 0.307 122 T C -1.204 173.452 174.700 -0.073 0.000 1.059 122 T CA -0.643 61.332 62.100 -0.208 0.000 1.122 122 T CB 1.067 69.766 68.868 -0.282 0.000 0.972 122 T HN 0.362 nan 8.240 nan 0.000 0.545 123 P HA 0.207 nan 4.420 nan 0.000 0.252 123 P C -0.281 177.070 177.300 0.085 0.000 1.218 123 P CA 0.099 63.206 63.100 0.012 0.000 0.807 123 P CB 0.059 31.738 31.700 -0.035 0.000 1.072 124 L N -4.634 116.600 121.223 0.018 0.000 2.731 124 L HA 0.377 4.712 4.340 -0.008 0.000 0.256 124 L C -0.546 176.423 176.870 0.165 0.000 0.947 124 L CA -1.370 53.506 54.840 0.060 0.000 0.914 124 L CB -0.485 41.469 42.059 -0.176 0.000 1.470 124 L HN -0.166 nan 8.230 nan 0.000 0.421 125 F N 0.696 120.700 119.950 0.089 0.000 2.482 125 F HA 0.608 5.130 4.527 -0.008 0.000 0.278 125 F C 1.463 177.419 175.800 0.260 0.000 0.969 125 F CA 0.366 58.473 58.000 0.179 0.000 1.223 125 F CB 1.050 40.150 39.000 0.166 0.000 1.140 125 F HN 0.783 nan 8.300 nan 0.000 0.672 126 G N 1.030 109.936 108.800 0.177 0.000 2.572 126 G HA2 0.237 4.192 3.960 -0.008 0.000 0.261 126 G HA3 0.237 4.192 3.960 -0.008 0.000 0.261 126 G C -0.947 174.072 174.900 0.197 0.000 1.197 126 G CA -0.527 44.672 45.100 0.165 0.000 0.870 126 G HN 0.350 nan 8.290 nan 0.000 0.548 127 Q N -0.037 119.868 119.800 0.174 0.000 2.395 127 Q HA 0.212 4.547 4.340 -0.008 0.000 0.271 127 Q C -0.124 175.948 176.000 0.120 0.000 1.026 127 Q CA 0.401 56.300 55.803 0.161 0.000 0.900 127 Q CB 0.670 29.461 28.738 0.089 0.000 1.266 127 Q HN 0.264 nan 8.270 nan 0.000 0.430 128 K N 1.829 122.316 120.400 0.146 0.000 2.444 128 K HA 0.287 4.603 4.320 -0.008 0.000 0.252 128 K C -2.085 174.565 176.600 0.082 0.000 0.993 128 K CA -2.051 54.287 56.287 0.084 0.000 0.847 128 K CB 1.126 33.667 32.500 0.068 0.000 1.340 128 K HN 0.163 nan 8.250 nan 0.000 0.446 129 P HA -0.182 nan 4.420 nan 0.000 0.216 129 P C 0.418 177.746 177.300 0.047 0.000 1.150 129 P CA 1.489 64.610 63.100 0.034 0.000 0.843 129 P CB 0.193 31.904 31.700 0.018 0.000 0.787 130 D N -2.952 117.490 120.400 0.070 0.000 2.325 130 D HA -0.076 4.559 4.640 -0.008 0.000 0.225 130 D C -0.209 176.195 176.300 0.173 0.000 1.096 130 D CA -0.071 53.981 54.000 0.087 0.000 0.844 130 D CB -0.600 40.244 40.800 0.073 0.000 0.925 130 D HN 0.206 nan 8.370 nan 0.000 0.513 131 Y N 0.829 121.128 120.300 -0.002 0.000 2.558 131 Y HA 0.255 4.801 4.550 -0.008 0.000 0.316 131 Y C -2.067 173.838 175.900 0.009 0.000 0.967 131 Y CA -1.916 56.188 58.100 0.005 0.000 1.126 131 Y CB 1.498 39.966 38.460 0.013 0.000 1.155 131 Y HN -0.154 nan 8.280 nan 0.000 0.628 132 P HA -0.162 nan 4.420 nan 0.000 0.233 132 P C 0.972 178.207 177.300 -0.110 0.000 1.167 132 P CA 0.984 64.056 63.100 -0.047 0.000 0.770 132 P CB 0.315 31.988 31.700 -0.045 0.000 0.837 133 Q N 0.147 119.786 119.800 -0.268 0.000 2.436 133 Q HA 0.031 4.367 4.340 -0.008 0.000 0.209 133 Q C 1.065 176.956 176.000 -0.181 0.000 0.965 133 Q CA 0.724 56.361 55.803 -0.278 0.000 0.910 133 Q CB -1.035 27.455 28.738 -0.413 0.000 0.980 133 Q HN 0.035 nan 8.270 nan 0.000 0.491 134 G N 1.218 109.980 108.800 -0.063 0.000 2.631 134 G HA2 0.319 4.275 3.960 -0.008 0.000 0.271 134 G HA3 0.319 4.275 3.960 -0.008 0.000 0.271 134 G C -0.573 174.418 174.900 0.152 0.000 1.302 134 G CA -0.517 44.726 45.100 0.239 0.000 1.002 134 G HN 0.118 nan 8.290 nan 0.000 0.519 135 V N 2.233 122.265 119.914 0.197 0.000 2.488 135 V HA 0.192 4.307 4.120 -0.008 0.000 0.277 135 V C -1.764 174.365 176.094 0.059 0.000 1.046 135 V CA -1.072 61.266 62.300 0.063 0.000 0.986 135 V CB 1.334 33.112 31.823 -0.075 0.000 0.989 135 V HN 0.485 nan 8.190 nan 0.000 0.475 136 P HA 0.098 nan 4.420 nan 0.000 0.266 136 P C 1.025 178.319 177.300 -0.010 0.000 1.195 136 P CA 0.078 63.164 63.100 -0.023 0.000 0.768 136 P CB 0.536 32.193 31.700 -0.071 0.000 0.838 137 L N 2.125 123.390 121.223 0.070 0.000 2.191 137 L HA -0.172 4.163 4.340 -0.008 0.000 0.212 137 L C 1.940 178.829 176.870 0.032 0.000 1.103 137 L CA 1.658 56.582 54.840 0.141 0.000 0.769 137 L CB -0.654 41.441 42.059 0.059 0.000 0.908 137 L HN 0.552 nan 8.230 nan 0.000 0.438 138 D N -0.150 120.216 120.400 -0.058 0.000 2.317 138 D HA -0.109 4.526 4.640 -0.008 0.000 0.211 138 D C 1.961 178.123 176.300 -0.230 0.000 0.966 138 D CA 0.683 54.620 54.000 -0.105 0.000 0.876 138 D CB 0.187 40.942 40.800 -0.074 0.000 0.927 138 D HN 0.175 nan 8.370 nan 0.000 0.519 139 V N 0.466 120.158 119.914 -0.370 0.000 2.295 139 V HA -0.242 3.874 4.120 -0.008 0.000 0.246 139 V C 2.230 177.729 176.094 -0.991 0.000 1.049 139 V CA 1.591 63.471 62.300 -0.700 0.000 1.024 139 V CB -0.820 30.507 31.823 -0.828 0.000 0.648 139 V HN 0.112 nan 8.190 nan 0.000 0.447 140 F N 0.719 120.378 119.950 -0.485 0.000 2.234 140 F HA -0.037 4.485 4.527 -0.008 0.000 0.299 140 F C 2.390 178.053 175.800 -0.229 0.000 1.087 140 F CA 1.063 58.856 58.000 -0.345 0.000 1.340 140 F CB -1.104 37.772 39.000 -0.206 0.000 1.031 140 F HN 0.088 nan 8.300 nan 0.000 0.500 141 A N 0.550 123.339 122.820 -0.053 0.000 1.902 141 A HA -0.192 4.123 4.320 -0.008 0.000 0.217 141 A C 2.333 179.887 177.584 -0.050 0.000 1.181 141 A CA 1.591 53.603 52.037 -0.041 0.000 0.623 141 A CB -0.644 18.331 19.000 -0.042 0.000 0.818 141 A HN 0.313 nan 8.150 nan 0.000 0.443 142 R N -1.596 118.832 120.500 -0.120 0.000 2.092 142 R HA -0.076 4.260 4.340 -0.008 0.000 0.231 142 R C 1.871 178.238 176.300 0.111 0.000 1.119 142 R CA 1.391 57.467 56.100 -0.041 0.000 0.970 142 R CB -0.455 29.799 30.300 -0.076 0.000 0.864 142 R HN 0.499 nan 8.270 nan 0.000 0.440 143 F N 1.622 121.579 119.950 0.011 0.000 2.095 143 F HA -0.191 4.332 4.527 -0.007 0.000 0.298 143 F C 2.174 177.828 175.800 -0.244 0.000 1.104 143 F CA 1.151 59.112 58.000 -0.066 0.000 1.232 143 F CB -0.743 38.255 39.000 -0.004 0.000 0.987 143 F HN -0.067 nan 8.300 nan 0.000 0.475 144 K N -0.492 119.948 120.400 0.067 0.000 2.032 144 K HA -0.161 4.155 4.320 -0.008 0.000 0.209 144 K C 2.005 178.588 176.600 -0.028 0.000 1.048 144 K CA 2.000 58.274 56.287 -0.022 0.000 0.927 144 K CB -0.682 31.808 32.500 -0.017 0.000 0.712 144 K HN 0.203 nan 8.250 nan 0.000 0.441 145 T N 1.394 115.952 114.554 0.006 0.000 2.665 145 T HA -0.183 4.163 4.350 -0.008 0.000 0.268 145 T C 1.662 176.377 174.700 0.025 0.000 1.035 145 T CA 1.639 63.751 62.100 0.019 0.000 1.151 145 T CB -0.177 68.711 68.868 0.034 0.000 0.862 145 T HN 0.358 nan 8.240 nan 0.000 0.438 146 E N 0.507 120.731 120.200 0.039 0.000 2.072 146 E HA 0.005 4.351 4.350 -0.008 0.000 0.190 146 E C 2.272 178.856 176.600 -0.028 0.000 0.982 146 E CA 0.663 57.110 56.400 0.078 0.000 0.803 146 E CB -0.274 29.574 29.700 0.246 0.000 0.755 146 E HN 0.400 nan 8.360 nan 0.000 0.453 147 L N 0.597 121.667 121.223 -0.256 0.000 2.081 147 L HA -0.216 4.119 4.340 -0.008 0.000 0.212 147 L C 2.163 179.007 176.870 -0.044 0.000 1.080 147 L CA 1.004 55.728 54.840 -0.194 0.000 0.754 147 L CB -0.316 41.612 42.059 -0.218 0.000 0.893 147 L HN 0.162 nan 8.230 nan 0.000 0.433 148 L N -1.140 120.069 121.223 -0.023 0.000 2.599 148 L HA -0.049 4.287 4.340 -0.008 0.000 0.230 148 L C 2.171 179.056 176.870 0.026 0.000 1.141 148 L CA 0.500 55.346 54.840 0.009 0.000 0.877 148 L CB -0.171 41.896 42.059 0.014 0.000 1.009 148 L HN 0.172 nan 8.230 nan 0.000 0.447 149 K N -0.647 119.774 120.400 0.036 0.000 2.172 149 K HA 0.059 4.374 4.320 -0.008 0.000 0.203 149 K C 0.167 176.802 176.600 0.058 0.000 1.040 149 K CA 0.497 56.814 56.287 0.050 0.000 0.974 149 K CB 0.495 33.034 32.500 0.065 0.000 0.857 149 K HN -0.061 nan 8.250 nan 0.000 0.464 150 D N 0.075 120.522 120.400 0.078 0.000 2.527 150 D HA 0.058 4.694 4.640 -0.008 0.000 0.242 150 D C 0.229 176.605 176.300 0.126 0.000 1.285 150 D CA -0.201 53.855 54.000 0.092 0.000 0.886 150 D CB 0.549 41.410 40.800 0.101 0.000 1.402 150 D HN 0.112 nan 8.370 nan 0.000 0.528 151 R N 1.716 122.267 120.500 0.084 0.000 2.148 151 R HA 0.124 4.459 4.340 -0.008 0.000 0.223 151 R C 1.597 177.976 176.300 0.132 0.000 1.088 151 R CA 1.260 57.421 56.100 0.102 0.000 0.985 151 R CB -0.122 30.197 30.300 0.031 0.000 0.880 151 R HN 0.143 nan 8.270 nan 0.000 0.451 152 A N 1.134 124.005 122.820 0.086 0.000 1.873 152 A HA -0.191 4.124 4.320 -0.008 0.000 0.215 152 A C 2.209 179.845 177.584 0.088 0.000 1.186 152 A CA 1.475 53.548 52.037 0.061 0.000 0.616 152 A CB -0.503 18.518 19.000 0.035 0.000 0.823 152 A HN 0.387 nan 8.150 nan 0.000 0.442 153 Q N -1.297 118.567 119.800 0.107 0.000 2.123 153 Q HA -0.072 4.263 4.340 -0.008 0.000 0.199 153 Q C 1.658 177.733 176.000 0.126 0.000 0.966 153 Q CA 1.585 57.448 55.803 0.100 0.000 0.845 153 Q CB -0.592 28.203 28.738 0.095 0.000 0.907 153 Q HN 0.595 nan 8.270 nan 0.000 0.439 154 F N -0.039 119.945 119.950 0.057 0.000 2.091 154 F HA -0.212 4.310 4.527 -0.009 0.000 0.299 154 F C 1.647 177.497 175.800 0.085 0.000 1.103 154 F CA 1.681 59.726 58.000 0.075 0.000 1.228 154 F CB -0.135 38.909 39.000 0.073 0.000 0.984 154 F HN 0.130 nan 8.300 nan 0.000 0.477 155 I N -1.075 119.628 120.570 0.223 0.000 2.439 155 I HA -0.237 3.929 4.170 -0.008 0.000 0.251 155 I C 2.637 178.802 176.117 0.081 0.000 1.139 155 I CA 1.161 62.530 61.300 0.115 0.000 1.438 155 I CB -0.582 37.424 38.000 0.011 0.000 1.085 155 I HN 0.145 nan 8.210 nan 0.000 0.427 156 S N 0.527 116.259 115.700 0.053 0.000 2.370 156 S HA -0.227 4.238 4.470 -0.008 0.000 0.226 156 S C 1.734 176.353 174.600 0.032 0.000 1.033 156 S CA 1.861 60.085 58.200 0.041 0.000 1.011 156 S CB -0.244 62.976 63.200 0.034 0.000 0.852 156 S HN 0.392 nan 8.310 nan 0.000 0.457 157 D N 0.034 120.428 120.400 -0.010 0.000 2.183 157 D HA -0.022 4.613 4.640 -0.008 0.000 0.203 157 D C 1.493 177.773 176.300 -0.034 0.000 0.969 157 D CA 0.548 54.525 54.000 -0.039 0.000 0.842 157 D CB -0.445 40.298 40.800 -0.094 0.000 0.957 157 D HN 0.533 nan 8.370 nan 0.000 0.484 158 F N 1.636 121.441 119.950 -0.243 0.000 2.250 158 F HA -0.196 4.326 4.527 -0.008 0.000 0.301 158 F C 1.890 177.680 175.800 -0.016 0.000 1.077 158 F CA 0.775 58.662 58.000 -0.189 0.000 1.348 158 F CB 0.074 38.962 39.000 -0.186 0.000 1.040 158 F HN -0.151 nan 8.300 nan 0.000 0.509 159 N N 0.954 119.668 118.700 0.024 0.000 2.094 159 N HA -0.232 4.503 4.740 -0.008 0.000 0.191 159 N C 2.009 177.590 175.510 0.117 0.000 1.023 159 N CA 1.530 54.630 53.050 0.084 0.000 0.857 159 N CB -0.659 37.928 38.487 0.166 0.000 1.013 159 N HN 0.463 nan 8.380 nan 0.000 0.426 160 A N 1.580 124.430 122.820 0.050 0.000 1.845 160 A HA -0.065 4.250 4.320 -0.008 0.000 0.215 160 A C -0.361 177.236 177.584 0.021 0.000 1.195 160 A CA 1.525 53.598 52.037 0.059 0.000 0.616 160 A CB -1.495 17.524 19.000 0.032 0.000 0.832 160 A HN 0.283 nan 8.150 nan 0.000 0.443 161 P HA -0.077 nan 4.420 nan 0.000 0.225 161 P C 1.461 178.673 177.300 -0.146 0.000 1.156 161 P CA 0.705 63.758 63.100 -0.079 0.000 0.787 161 P CB -0.184 31.469 31.700 -0.079 0.000 0.802 162 F N 0.344 119.999 119.950 -0.493 0.000 2.102 162 F HA -0.183 4.341 4.527 -0.006 0.000 0.298 162 F C 1.714 177.301 175.800 -0.355 0.000 1.105 162 F CA 1.651 59.300 58.000 -0.586 0.000 1.239 162 F CB -0.552 37.862 39.000 -0.978 0.000 0.991 162 F HN -0.230 nan 8.300 nan 0.000 0.474 163 Y N 0.355 120.689 120.300 0.058 0.000 2.466 163 Y HA 0.301 4.845 4.550 -0.009 0.000 0.272 163 Y C 1.813 177.712 175.900 -0.001 0.000 1.169 163 Y CA 0.072 58.181 58.100 0.014 0.000 1.285 163 Y CB -0.278 38.234 38.460 0.087 0.000 1.078 163 Y HN 0.199 nan 8.280 nan 0.000 0.523 164 G N 0.591 109.448 108.800 0.095 0.000 2.203 164 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.263 164 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.263 164 G C 0.988 175.938 174.900 0.083 0.000 1.012 164 G CA 0.631 45.776 45.100 0.075 0.000 0.749 164 G HN 0.291 nan 8.290 nan 0.000 0.512 165 I N 1.857 122.492 120.570 0.107 0.000 2.248 165 I HA -0.214 3.951 4.170 -0.008 0.000 0.248 165 I C 2.481 178.626 176.117 0.047 0.000 1.107 165 I CA 2.184 63.529 61.300 0.075 0.000 1.373 165 I CB -1.019 37.030 38.000 0.082 0.000 1.055 165 I HN 0.647 nan 8.210 nan 0.000 0.418 166 N N 1.245 119.971 118.700 0.044 0.000 2.494 166 N HA -0.153 4.583 4.740 -0.008 0.000 0.182 166 N C 0.729 176.257 175.510 0.029 0.000 1.076 166 N CA 0.671 53.740 53.050 0.032 0.000 0.908 166 N CB -0.169 38.335 38.487 0.029 0.000 0.967 166 N HN 0.244 nan 8.380 nan 0.000 0.449 167 K N 0.405 120.825 120.400 0.033 0.000 2.832 167 K HA 0.273 4.588 4.320 -0.008 0.000 0.211 167 K C 0.598 177.215 176.600 0.027 0.000 1.112 167 K CA -0.121 56.184 56.287 0.030 0.000 1.108 167 K CB -0.102 32.417 32.500 0.033 0.000 0.899 167 K HN 0.262 nan 8.250 nan 0.000 0.464 168 G N 1.795 110.609 108.800 0.023 0.000 2.269 168 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.277 168 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.277 168 G C 0.143 175.053 174.900 0.017 0.000 1.008 168 G CA 0.357 45.467 45.100 0.016 0.000 0.774 168 G HN 0.346 nan 8.290 nan 0.000 0.511 169 Q N -0.809 119.011 119.800 0.034 0.000 2.395 169 Q HA 0.367 4.702 4.340 -0.008 0.000 0.271 169 Q C 0.394 176.399 176.000 0.008 0.000 1.026 169 Q CA 0.088 55.911 55.803 0.034 0.000 0.900 169 Q CB 1.663 30.447 28.738 0.077 0.000 1.266 169 Q HN 0.227 nan 8.270 nan 0.000 0.430 170 V N 2.841 122.742 119.914 -0.022 0.000 2.384 170 V HA 0.417 4.532 4.120 -0.008 0.000 0.287 170 V C -0.188 175.855 176.094 -0.084 0.000 1.020 170 V CA -0.531 61.742 62.300 -0.046 0.000 0.850 170 V CB 1.809 33.600 31.823 -0.053 0.000 0.987 170 V HN 0.478 nan 8.190 nan 0.000 0.436 171 V N 3.881 123.731 119.914 -0.108 0.000 2.733 171 V HA 0.455 4.571 4.120 -0.008 0.000 0.306 171 V C 0.199 176.192 176.094 -0.169 0.000 1.084 171 V CA -0.680 61.499 62.300 -0.202 0.000 0.905 171 V CB 2.516 34.122 31.823 -0.361 0.000 1.010 171 V HN 0.957 nan 8.190 nan 0.000 0.424 172 S N 2.809 118.406 115.700 -0.171 0.000 2.584 172 S HA 0.103 4.569 4.470 -0.008 0.000 0.270 172 S C 0.936 175.470 174.600 -0.111 0.000 1.346 172 S CA 0.214 58.342 58.200 -0.120 0.000 1.018 172 S CB 1.198 64.336 63.200 -0.104 0.000 0.899 172 S HN 0.750 nan 8.310 nan 0.000 0.542 173 Q N 2.325 122.082 119.800 -0.071 0.000 2.135 173 Q HA 0.011 4.346 4.340 -0.008 0.000 0.204 173 Q C 2.115 178.084 176.000 -0.052 0.000 0.981 173 Q CA 2.327 58.099 55.803 -0.052 0.000 0.856 173 Q CB -1.303 27.415 28.738 -0.033 0.000 0.902 173 Q HN 0.985 nan 8.270 nan 0.000 0.425 174 G N -0.507 108.261 108.800 -0.053 0.000 2.440 174 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.218 174 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.218 174 G C 1.462 176.329 174.900 -0.054 0.000 1.154 174 G CA 1.114 46.189 45.100 -0.042 0.000 0.767 174 G HN 0.324 nan 8.290 nan 0.000 0.552 175 V N 0.407 120.262 119.914 -0.098 0.000 2.407 175 V HA -0.227 3.888 4.120 -0.008 0.000 0.248 175 V C 2.885 178.920 176.094 -0.099 0.000 1.055 175 V CA 2.227 64.447 62.300 -0.133 0.000 1.049 175 V CB -0.469 31.186 31.823 -0.280 0.000 0.662 175 V HN 0.449 nan 8.190 nan 0.000 0.455 176 Q N -0.763 118.982 119.800 -0.092 0.000 2.123 176 Q HA -0.143 4.192 4.340 -0.008 0.000 0.199 176 Q C 2.363 178.368 176.000 0.009 0.000 0.966 176 Q CA 1.858 57.660 55.803 -0.001 0.000 0.845 176 Q CB -0.297 28.441 28.738 0.000 0.000 0.907 176 Q HN 0.591 nan 8.270 nan 0.000 0.439 177 T N 0.935 115.481 114.554 -0.013 0.000 2.708 177 T HA -0.227 4.119 4.350 -0.008 0.000 0.266 177 T C 1.757 176.447 174.700 -0.016 0.000 1.037 177 T CA 1.469 63.562 62.100 -0.012 0.000 1.146 177 T CB -0.162 68.697 68.868 -0.016 0.000 0.865 177 T HN 0.327 nan 8.240 nan 0.000 0.435 178 Q N 0.238 120.028 119.800 -0.017 0.000 2.119 178 Q HA -0.134 4.201 4.340 -0.008 0.000 0.201 178 Q C 2.193 178.176 176.000 -0.029 0.000 0.972 178 Q CA 1.540 57.331 55.803 -0.021 0.000 0.847 178 Q CB -0.207 28.524 28.738 -0.012 0.000 0.903 178 Q HN 0.450 nan 8.270 nan 0.000 0.433 179 T N 1.516 116.065 114.554 -0.009 0.000 2.684 179 T HA -0.172 4.173 4.350 -0.008 0.000 0.267 179 T C 1.673 176.336 174.700 -0.061 0.000 1.036 179 T CA 1.294 63.377 62.100 -0.028 0.000 1.148 179 T CB -0.296 68.602 68.868 0.050 0.000 0.863 179 T HN 0.231 nan 8.240 nan 0.000 0.436 180 L N 1.163 122.366 121.223 -0.033 0.000 2.056 180 L HA 0.006 4.341 4.340 -0.008 0.000 0.207 180 L C 2.588 179.426 176.870 -0.053 0.000 1.078 180 L CA 1.757 56.573 54.840 -0.040 0.000 0.749 180 L CB -0.910 41.141 42.059 -0.013 0.000 0.901 180 L HN 0.278 nan 8.230 nan 0.000 0.433 181 Q N -0.463 119.310 119.800 -0.046 0.000 2.084 181 Q HA -0.225 4.110 4.340 -0.008 0.000 0.202 181 Q C 2.248 178.207 176.000 -0.068 0.000 0.978 181 Q CA 2.392 58.165 55.803 -0.050 0.000 0.844 181 Q CB -0.256 28.457 28.738 -0.042 0.000 0.898 181 Q HN 0.638 nan 8.270 nan 0.000 0.426 182 I N 0.735 121.258 120.570 -0.080 0.000 2.179 182 I HA -0.270 3.896 4.170 -0.008 0.000 0.242 182 I C 2.479 178.535 176.117 -0.101 0.000 1.088 182 I CA 1.050 62.291 61.300 -0.099 0.000 1.357 182 I CB -0.452 37.476 38.000 -0.119 0.000 1.051 182 I HN 0.328 nan 8.210 nan 0.000 0.409 183 A N 0.751 123.501 122.820 -0.117 0.000 1.933 183 A HA -0.130 4.185 4.320 -0.008 0.000 0.218 183 A C 2.236 179.747 177.584 -0.122 0.000 1.175 183 A CA 1.285 53.237 52.037 -0.142 0.000 0.628 183 A CB -0.798 18.083 19.000 -0.199 0.000 0.814 183 A HN 0.418 nan 8.150 nan 0.000 0.444 184 L N -0.499 120.667 121.223 -0.096 0.000 2.376 184 L HA -0.076 4.259 4.340 -0.008 0.000 0.219 184 L C 2.111 178.928 176.870 -0.088 0.000 1.133 184 L CA 0.324 55.115 54.840 -0.082 0.000 0.816 184 L CB -0.433 41.592 42.059 -0.056 0.000 0.933 184 L HN 0.366 nan 8.230 nan 0.000 0.449 185 L N -0.138 121.030 121.223 -0.092 0.000 2.275 185 L HA -0.048 4.287 4.340 -0.008 0.000 0.215 185 L C 1.601 178.396 176.870 -0.125 0.000 1.119 185 L CA -0.017 54.766 54.840 -0.095 0.000 0.790 185 L CB -0.575 41.428 42.059 -0.092 0.000 0.919 185 L HN 0.206 nan 8.230 nan 0.000 0.443 186 A N -0.216 122.503 122.820 -0.168 0.000 2.313 186 A HA 0.287 4.602 4.320 -0.008 0.000 0.261 186 A C 0.491 177.897 177.584 -0.296 0.000 1.090 186 A CA -0.119 51.720 52.037 -0.331 0.000 0.807 186 A CB 0.436 19.126 19.000 -0.515 0.000 1.055 186 A HN 0.140 nan 8.150 nan 0.000 0.492 187 S N 0.190 115.666 115.700 -0.373 0.000 2.548 187 S HA 0.181 4.646 4.470 -0.008 0.000 0.277 187 S C 1.101 175.587 174.600 -0.189 0.000 1.315 187 S CA -0.304 57.767 58.200 -0.215 0.000 1.050 187 S CB 0.239 63.327 63.200 -0.187 0.000 0.918 187 S HN 1.065 nan 8.310 nan 0.000 0.497 188 L N 4.783 125.955 121.223 -0.085 0.000 2.013 188 L HA -0.042 4.293 4.340 -0.008 0.000 0.212 188 L C 2.332 179.186 176.870 -0.028 0.000 1.073 188 L CA 2.409 57.225 54.840 -0.040 0.000 0.753 188 L CB -0.868 41.194 42.059 0.004 0.000 0.890 188 L HN 0.859 nan 8.230 nan 0.000 0.432 189 K N 0.024 120.414 120.400 -0.017 0.000 2.057 189 K HA -0.056 4.259 4.320 -0.008 0.000 0.207 189 K C 1.939 178.483 176.600 -0.093 0.000 1.049 189 K CA 1.751 58.000 56.287 -0.063 0.000 0.931 189 K CB -0.644 31.827 32.500 -0.049 0.000 0.714 189 K HN 0.400 nan 8.250 nan 0.000 0.440 190 A N -0.307 122.447 122.820 -0.110 0.000 1.968 190 A HA -0.074 4.242 4.320 -0.008 0.000 0.217 190 A C 2.214 179.868 177.584 0.118 0.000 1.169 190 A CA 1.944 53.947 52.037 -0.056 0.000 0.638 190 A CB -0.969 17.883 19.000 -0.246 0.000 0.812 190 A HN 0.448 nan 8.150 nan 0.000 0.446 191 T N -0.430 114.153 114.554 0.049 0.000 2.821 191 T HA -0.092 4.253 4.350 -0.008 0.000 0.267 191 T C 1.871 176.872 174.700 0.502 0.000 1.046 191 T CA 1.644 63.967 62.100 0.371 0.000 1.139 191 T CB -0.258 68.669 68.868 0.098 0.000 0.871 191 T HN 0.174 nan 8.240 nan 0.000 0.454 192 V N 1.642 121.667 119.914 0.184 0.000 2.302 192 V HA -0.096 4.020 4.120 -0.008 0.000 0.243 192 V C 2.323 178.404 176.094 -0.021 0.000 1.036 192 V CA 1.506 63.842 62.300 0.059 0.000 1.020 192 V CB -0.512 31.308 31.823 -0.005 0.000 0.657 192 V HN 0.337 nan 8.190 nan 0.000 0.453 193 D N -0.317 120.066 120.400 -0.030 0.000 2.149 193 D HA -0.168 4.468 4.640 -0.008 0.000 0.198 193 D C 2.152 178.423 176.300 -0.048 0.000 0.990 193 D CA 1.513 55.469 54.000 -0.073 0.000 0.839 193 D CB -0.462 40.282 40.800 -0.093 0.000 0.948 193 D HN 0.433 nan 8.370 nan 0.000 0.460 194 C N 0.036 119.392 119.300 0.094 0.000 2.413 194 C HA -0.091 4.365 4.460 -0.008 0.000 0.277 194 C C 2.889 177.465 174.990 -0.689 0.000 1.265 194 C CA 0.225 59.269 59.018 0.042 0.000 1.752 194 C CB -0.799 27.209 27.740 0.446 0.000 1.998 194 C HN 0.186 nan 8.230 nan 0.000 0.489 195 V N 0.612 119.979 119.914 -0.912 0.000 2.295 195 V HA -0.232 3.884 4.120 -0.008 0.000 0.246 195 V C 2.478 178.009 176.094 -0.939 0.000 1.049 195 V CA 2.584 63.984 62.300 -1.500 0.000 1.024 195 V CB -1.316 30.122 31.823 -0.642 0.000 0.648 195 V HN 0.582 nan 8.190 nan 0.000 0.447 196 T N 0.758 115.031 114.554 -0.468 0.000 2.635 196 T HA -0.278 4.068 4.350 -0.008 0.000 0.267 196 T C 2.080 176.620 174.700 -0.267 0.000 1.040 196 T CA 2.031 63.946 62.100 -0.309 0.000 1.156 196 T CB -0.599 68.157 68.868 -0.188 0.000 0.863 196 T HN 0.592 nan 8.240 nan 0.000 0.430 197 A N 1.895 124.610 122.820 -0.174 0.000 1.908 197 A HA -0.059 4.257 4.320 -0.008 0.000 0.218 197 A C 2.006 179.778 177.584 0.313 0.000 1.181 197 A CA 1.988 54.077 52.037 0.087 0.000 0.627 197 A CB -0.888 18.199 19.000 0.145 0.000 0.818 197 A HN 0.687 nan 8.150 nan 0.000 0.445 198 F N -1.262 118.851 119.950 0.271 0.000 2.664 198 F HA 0.514 5.036 4.527 -0.009 0.000 0.296 198 F C 2.058 177.880 175.800 0.037 0.000 1.125 198 F CA -0.117 58.096 58.000 0.355 0.000 1.444 198 F CB -1.003 38.249 39.000 0.420 0.000 1.114 198 F HN 0.158 nan 8.300 nan 0.000 0.576 199 A N 0.686 123.375 122.820 -0.217 0.000 1.929 199 A HA -0.017 4.299 4.320 -0.008 0.000 0.216 199 A C 2.047 179.434 177.584 -0.329 0.000 1.176 199 A CA 1.489 53.064 52.037 -0.771 0.000 0.628 199 A CB -0.469 17.857 19.000 -1.122 0.000 0.816 199 A HN 0.512 nan 8.150 nan 0.000 0.444 200 E N -1.217 118.877 120.200 -0.177 0.000 2.514 200 E HA 0.076 4.421 4.350 -0.008 0.000 0.215 200 E C -0.405 176.105 176.600 -0.150 0.000 0.946 200 E CA -0.094 56.224 56.400 -0.136 0.000 1.038 200 E CB 0.518 30.140 29.700 -0.130 0.000 1.069 200 E HN 0.333 nan 8.360 nan 0.000 0.503 201 T N 1.962 116.409 114.554 -0.179 0.000 2.851 201 T HA 0.067 4.412 4.350 -0.008 0.000 0.298 201 T C -0.325 174.011 174.700 -0.607 0.000 0.977 201 T CA -0.073 61.767 62.100 -0.432 0.000 1.126 201 T CB 0.896 69.402 68.868 -0.604 0.000 0.916 201 T HN -0.082 nan 8.240 nan 0.000 0.529 202 D N 1.982 122.055 120.400 -0.545 0.000 2.347 202 D HA 0.222 4.857 4.640 -0.008 0.000 0.235 202 D C -0.207 175.782 176.300 -0.518 0.000 1.149 202 D CA -0.733 53.011 54.000 -0.425 0.000 0.850 202 D CB 0.341 40.996 40.800 -0.242 0.000 1.061 202 D HN 0.434 nan 8.370 nan 0.000 0.487 203 F N 2.182 122.042 119.950 -0.150 0.000 2.664 203 F HA 0.275 4.797 4.527 -0.008 0.000 0.303 203 F C 2.161 177.895 175.800 -0.111 0.000 1.092 203 F CA -0.432 57.488 58.000 -0.134 0.000 1.305 203 F CB 0.166 39.076 39.000 -0.151 0.000 1.054 203 F HN 0.197 nan 8.300 nan 0.000 0.565 204 R N 0.854 121.356 120.500 0.003 0.000 2.103 204 R HA -0.165 4.170 4.340 -0.008 0.000 0.242 204 R C -0.588 175.705 176.300 -0.012 0.000 1.142 204 R CA 1.801 57.886 56.100 -0.026 0.000 0.960 204 R CB -1.730 28.524 30.300 -0.077 0.000 0.858 204 R HN 0.238 nan 8.270 nan 0.000 0.439 205 P HA -0.084 nan 4.420 nan 0.000 0.217 205 P C 0.139 177.441 177.300 0.003 0.000 1.150 205 P CA 1.252 64.340 63.100 -0.019 0.000 0.832 205 P CB 0.035 31.712 31.700 -0.038 0.000 0.787 206 D N -1.198 119.222 120.400 0.033 0.000 2.149 206 D HA -0.156 4.480 4.640 -0.008 0.000 0.198 206 D C 1.868 178.192 176.300 0.039 0.000 0.990 206 D CA 1.156 55.191 54.000 0.059 0.000 0.839 206 D CB -0.641 40.248 40.800 0.148 0.000 0.948 206 D HN 0.069 nan 8.370 nan 0.000 0.460 207 M N 0.411 120.031 119.600 0.035 0.000 2.159 207 M HA -0.022 4.453 4.480 -0.008 0.000 0.263 207 M C 2.245 178.552 176.300 0.011 0.000 1.063 207 M CA 1.028 56.339 55.300 0.018 0.000 1.110 207 M CB -1.033 31.573 32.600 0.009 0.000 1.374 207 M HN 0.070 nan 8.290 nan 0.000 0.411 208 A N 0.077 122.901 122.820 0.006 0.000 2.119 208 A HA -0.099 4.217 4.320 -0.008 0.000 0.217 208 A C 2.109 179.694 177.584 0.001 0.000 1.153 208 A CA 1.140 53.178 52.037 0.002 0.000 0.692 208 A CB -0.423 18.575 19.000 -0.003 0.000 0.799 208 A HN 0.481 nan 8.150 nan 0.000 0.458 209 K N -0.487 119.914 120.400 0.002 0.000 2.444 209 K HA 0.264 4.580 4.320 -0.008 0.000 0.193 209 K C -0.352 176.250 176.600 0.003 0.000 1.024 209 K CA 0.034 56.319 56.287 -0.003 0.000 1.077 209 K CB 0.157 32.650 32.500 -0.012 0.000 0.833 209 K HN 0.444 nan 8.250 nan 0.000 0.517 210 I N 3.336 123.914 120.570 0.013 0.000 2.329 210 I HA -0.031 4.134 4.170 -0.008 0.000 0.295 210 I C -0.121 176.010 176.117 0.024 0.000 1.109 210 I CA -0.117 61.196 61.300 0.022 0.000 1.297 210 I CB 0.416 38.431 38.000 0.026 0.000 1.433 210 I HN 0.133 nan 8.210 nan 0.000 0.509 211 D N 6.358 126.772 120.400 0.024 0.000 2.772 211 D HA 0.183 4.819 4.640 -0.008 0.000 0.272 211 D C -0.178 176.141 176.300 0.032 0.000 1.314 211 D CA -0.211 53.803 54.000 0.023 0.000 0.835 211 D CB 0.163 40.971 40.800 0.014 0.000 1.080 211 D HN 0.210 nan 8.370 nan 0.000 0.482 212 V N -4.538 115.404 119.914 0.048 0.000 3.040 212 V HA 0.743 4.858 4.120 -0.008 0.000 0.312 212 V C -2.945 173.205 176.094 0.092 0.000 1.115 212 V CA -2.672 59.665 62.300 0.061 0.000 0.998 212 V CB 1.696 33.561 31.823 0.070 0.000 1.042 212 V HN -0.277 nan 8.190 nan 0.000 0.433 213 P HA 0.331 nan 4.420 nan 0.000 0.264 213 P C -0.482 177.030 177.300 0.353 0.000 1.193 213 P CA 0.656 63.861 63.100 0.174 0.000 0.763 213 P CB 0.346 32.081 31.700 0.060 0.000 0.810 214 T N 3.617 118.347 114.554 0.294 0.000 2.921 214 T HA 0.485 4.831 4.350 -0.008 0.000 0.297 214 T C -1.023 173.686 174.700 0.016 0.000 1.013 214 T CA -0.398 61.778 62.100 0.127 0.000 0.990 214 T CB 0.872 69.776 68.868 0.059 0.000 1.023 214 T HN 0.123 nan 8.240 nan 0.000 0.447 215 L N 4.449 125.477 121.223 -0.326 0.000 2.333 215 L HA 0.794 5.129 4.340 -0.008 0.000 0.280 215 L C -1.177 175.564 176.870 -0.214 0.000 1.004 215 L CA -0.569 54.075 54.840 -0.326 0.000 0.820 215 L CB 1.456 43.090 42.059 -0.707 0.000 1.247 215 L HN 0.456 nan 8.230 nan 0.000 0.416 216 V N 6.730 126.589 119.914 -0.092 0.000 2.370 216 V HA 0.509 4.624 4.120 -0.008 0.000 0.283 216 V C 0.083 176.151 176.094 -0.043 0.000 1.023 216 V CA -0.356 61.923 62.300 -0.035 0.000 0.857 216 V CB 1.389 33.225 31.823 0.022 0.000 0.985 216 V HN 0.626 nan 8.190 nan 0.000 0.443 217 I N 4.355 124.896 120.570 -0.049 0.000 2.474 217 I HA 0.587 4.753 4.170 -0.008 0.000 0.294 217 I C -0.677 175.348 176.117 -0.154 0.000 1.005 217 I CA -0.546 60.635 61.300 -0.198 0.000 1.113 217 I CB 1.867 39.675 38.000 -0.322 0.000 1.289 217 I HN 0.665 nan 8.210 nan 0.000 0.436 218 H N 2.289 121.072 119.070 -0.478 0.000 3.038 218 H HA 0.523 5.075 4.556 -0.007 0.000 0.362 218 H C -0.297 174.626 175.328 -0.675 0.000 1.167 218 H CA -0.467 55.363 56.048 -0.363 0.000 1.197 218 H CB 2.106 31.891 29.762 0.038 0.000 1.840 218 H HN 0.724 nan 8.280 nan 0.000 0.540 219 G N 1.100 109.627 108.800 -0.454 0.000 2.353 219 G HA2 0.122 4.077 3.960 -0.008 0.000 0.284 219 G HA3 0.122 4.077 3.960 -0.008 0.000 0.284 219 G C 0.299 175.100 174.900 -0.165 0.000 1.172 219 G CA -0.280 44.589 45.100 -0.385 0.000 0.854 219 G HN 0.816 nan 8.290 nan 0.000 0.485 220 D N 1.002 121.223 120.400 -0.298 0.000 2.349 220 D HA 0.021 4.656 4.640 -0.008 0.000 0.224 220 D C 1.589 177.874 176.300 -0.025 0.000 1.029 220 D CA 0.306 54.172 54.000 -0.224 0.000 0.879 220 D CB 0.099 40.676 40.800 -0.372 0.000 0.906 220 D HN 0.406 nan 8.370 nan 0.000 0.528 221 G N -0.102 108.686 108.800 -0.019 0.000 3.371 221 G HA2 -0.041 3.914 3.960 -0.008 0.000 0.248 221 G HA3 -0.041 3.914 3.960 -0.008 0.000 0.248 221 G C 0.080 175.016 174.900 0.060 0.000 1.161 221 G CA -0.469 44.647 45.100 0.026 0.000 0.796 221 G HN 0.104 nan 8.290 nan 0.000 0.539 222 D N 0.801 121.265 120.400 0.107 0.000 2.363 222 D HA 0.045 4.680 4.640 -0.008 0.000 0.263 222 D C 1.235 177.596 176.300 0.102 0.000 1.258 222 D CA 0.163 54.245 54.000 0.137 0.000 0.907 222 D CB 0.827 41.783 40.800 0.260 0.000 1.107 222 D HN 0.307 nan 8.370 nan 0.000 0.495 223 Q N 2.923 122.755 119.800 0.053 0.000 2.432 223 Q HA -0.005 4.330 4.340 -0.008 0.000 0.205 223 Q C 1.211 177.244 176.000 0.056 0.000 0.945 223 Q CA 0.342 56.177 55.803 0.052 0.000 0.924 223 Q CB 0.831 29.588 28.738 0.030 0.000 1.016 223 Q HN 0.576 nan 8.270 nan 0.000 0.503 224 I N -0.763 119.782 120.570 -0.042 0.000 2.947 224 I HA 0.040 4.205 4.170 -0.008 0.000 0.263 224 I C 0.706 176.842 176.117 0.032 0.000 1.130 224 I CA 0.648 61.923 61.300 -0.042 0.000 1.448 224 I CB 0.270 38.054 38.000 -0.361 0.000 1.222 224 I HN -0.203 nan 8.210 nan 0.000 0.453 225 V N 4.732 124.539 119.914 -0.179 0.000 2.305 225 V HA 0.288 4.404 4.120 -0.008 0.000 0.275 225 V C -2.439 173.744 176.094 0.149 0.000 1.020 225 V CA -1.489 60.705 62.300 -0.177 0.000 0.811 225 V CB 1.328 32.879 31.823 -0.452 0.000 1.031 225 V HN 0.066 nan 8.190 nan 0.000 0.439 226 P HA 0.041 nan 4.420 nan 0.000 0.266 226 P C 0.927 178.250 177.300 0.038 0.000 1.215 226 P CA 0.072 63.264 63.100 0.154 0.000 0.763 226 P CB 0.501 32.288 31.700 0.144 0.000 0.806 227 F N 4.597 124.468 119.950 -0.131 0.000 2.085 227 F HA -0.292 4.231 4.527 -0.008 0.000 0.299 227 F C 1.815 177.440 175.800 -0.291 0.000 1.096 227 F CA 1.765 59.501 58.000 -0.439 0.000 1.227 227 F CB -0.023 38.845 39.000 -0.220 0.000 0.983 227 F HN 0.266 nan 8.300 nan 0.000 0.482 228 E N -0.462 119.449 120.200 -0.482 0.000 2.152 228 E HA -0.138 4.207 4.350 -0.008 0.000 0.192 228 E C 2.038 178.419 176.600 -0.365 0.000 0.983 228 E CA 1.686 57.754 56.400 -0.553 0.000 0.818 228 E CB -0.354 29.212 29.700 -0.223 0.000 0.758 228 E HN 0.585 nan 8.360 nan 0.000 0.467 229 T N -2.489 111.954 114.554 -0.185 0.000 3.092 229 T HA 0.109 4.454 4.350 -0.008 0.000 0.258 229 T C 1.342 176.079 174.700 0.061 0.000 1.031 229 T CA 0.614 62.713 62.100 -0.002 0.000 0.925 229 T CB 0.266 69.183 68.868 0.082 0.000 1.036 229 T HN 0.101 nan 8.240 nan 0.000 0.544 230 T N -1.804 112.672 114.554 -0.129 0.000 3.364 230 T HA 0.416 4.762 4.350 -0.008 0.000 0.179 230 T C 2.204 176.796 174.700 -0.179 0.000 0.939 230 T CA 0.610 62.650 62.100 -0.101 0.000 1.094 230 T CB -0.794 68.031 68.868 -0.072 0.000 1.532 230 T HN 0.111 nan 8.240 nan 0.000 0.346 231 G N 1.616 110.241 108.800 -0.292 0.000 2.513 231 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.219 231 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.219 231 G C 1.585 176.403 174.900 -0.138 0.000 1.160 231 G CA 1.484 46.523 45.100 -0.101 0.000 0.767 231 G HN 0.667 nan 8.290 nan 0.000 0.571 232 K N -0.094 120.028 120.400 -0.464 0.000 2.057 232 K HA -0.040 4.276 4.320 -0.008 0.000 0.207 232 K C 2.572 179.054 176.600 -0.197 0.000 1.049 232 K CA 1.396 57.423 56.287 -0.433 0.000 0.931 232 K CB -0.165 31.813 32.500 -0.869 0.000 0.714 232 K HN 0.259 nan 8.250 nan 0.000 0.440 233 V N 0.938 120.751 119.914 -0.168 0.000 2.488 233 V HA -0.133 3.982 4.120 -0.008 0.000 0.246 233 V C 2.402 178.471 176.094 -0.041 0.000 1.046 233 V CA 1.659 63.919 62.300 -0.066 0.000 1.053 233 V CB -0.504 31.322 31.823 0.005 0.000 0.679 233 V HN 0.419 nan 8.190 nan 0.000 0.458 234 A N 0.471 123.263 122.820 -0.048 0.000 1.902 234 A HA -0.130 4.186 4.320 -0.008 0.000 0.217 234 A C 2.433 180.009 177.584 -0.013 0.000 1.181 234 A CA 2.128 54.148 52.037 -0.028 0.000 0.623 234 A CB -0.796 18.186 19.000 -0.030 0.000 0.818 234 A HN 0.562 nan 8.150 nan 0.000 0.443 235 A N -0.450 122.366 122.820 -0.007 0.000 1.933 235 A HA -0.170 4.145 4.320 -0.008 0.000 0.218 235 A C 1.926 179.516 177.584 0.009 0.000 1.175 235 A CA 1.754 53.798 52.037 0.011 0.000 0.628 235 A CB -0.465 18.554 19.000 0.031 0.000 0.814 235 A HN 0.639 nan 8.150 nan 0.000 0.444 236 E N -0.446 119.752 120.200 -0.002 0.000 2.107 236 E HA -0.033 4.312 4.350 -0.008 0.000 0.191 236 E C 1.777 178.379 176.600 0.004 0.000 0.982 236 E CA 0.784 57.185 56.400 0.001 0.000 0.809 236 E CB -0.156 29.539 29.700 -0.008 0.000 0.756 236 E HN 0.607 nan 8.360 nan 0.000 0.459 237 L N 0.694 121.917 121.223 0.001 0.000 2.395 237 L HA 0.063 4.398 4.340 -0.008 0.000 0.218 237 L C 0.659 177.533 176.870 0.006 0.000 1.130 237 L CA 0.237 55.078 54.840 0.003 0.000 0.826 237 L CB 0.159 42.217 42.059 -0.002 0.000 0.941 237 L HN 0.055 nan 8.230 nan 0.000 0.451 238 I N 0.453 121.028 120.570 0.009 0.000 2.336 238 I HA 0.109 4.275 4.170 -0.008 0.000 0.292 238 I C 0.413 176.542 176.117 0.021 0.000 0.991 238 I CA -0.506 60.803 61.300 0.015 0.000 1.227 238 I CB 1.426 39.436 38.000 0.016 0.000 1.366 238 I HN -0.052 nan 8.210 nan 0.000 0.466 239 K N 4.836 125.249 120.400 0.021 0.000 2.447 239 K HA 0.172 4.488 4.320 -0.008 0.000 0.281 239 K C 1.106 177.725 176.600 0.032 0.000 1.031 239 K CA 1.050 57.351 56.287 0.023 0.000 1.019 239 K CB 0.334 32.846 32.500 0.020 0.000 0.918 239 K HN 0.907 nan 8.250 nan 0.000 0.476 240 G N 2.140 110.961 108.800 0.034 0.000 2.184 240 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.264 240 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.264 240 G C 0.205 175.141 174.900 0.059 0.000 0.975 240 G CA 0.221 45.347 45.100 0.044 0.000 0.642 240 G HN 0.946 nan 8.290 nan 0.000 0.536 241 A N 0.049 122.901 122.820 0.053 0.000 2.531 241 A HA 0.504 4.820 4.320 -0.008 0.000 0.236 241 A C 0.560 178.180 177.584 0.060 0.000 1.062 241 A CA 1.026 53.097 52.037 0.058 0.000 0.760 241 A CB 0.306 19.327 19.000 0.035 0.000 0.995 241 A HN 0.851 nan 8.150 nan 0.000 0.501 242 E N 1.405 121.648 120.200 0.071 0.000 2.204 242 E HA 0.517 4.862 4.350 -0.008 0.000 0.276 242 E C -1.521 175.103 176.600 0.040 0.000 0.974 242 E CA -0.711 55.729 56.400 0.066 0.000 0.815 242 E CB 1.063 30.824 29.700 0.102 0.000 1.119 242 E HN 0.542 nan 8.360 nan 0.000 0.393 243 L N 3.892 125.142 121.223 0.045 0.000 2.313 243 L HA 0.466 4.802 4.340 -0.008 0.000 0.283 243 L C -1.328 175.560 176.870 0.029 0.000 1.013 243 L CA -0.282 54.585 54.840 0.044 0.000 0.816 243 L CB 1.208 43.316 42.059 0.081 0.000 1.236 243 L HN 0.474 nan 8.230 nan 0.000 0.419 244 K N 4.369 124.762 120.400 -0.013 0.000 2.292 244 K HA 0.651 4.966 4.320 -0.008 0.000 0.257 244 K C -1.445 175.076 176.600 -0.132 0.000 0.940 244 K CA -0.820 55.455 56.287 -0.020 0.000 0.811 244 K CB 2.397 34.916 32.500 0.033 0.000 1.120 244 K HN 0.397 nan 8.250 nan 0.000 0.428 245 V N 4.162 124.007 119.914 -0.115 0.000 2.370 245 V HA 0.236 4.351 4.120 -0.008 0.000 0.283 245 V C -0.898 175.139 176.094 -0.096 0.000 1.023 245 V CA -0.856 61.279 62.300 -0.276 0.000 0.857 245 V CB 0.588 32.174 31.823 -0.395 0.000 0.985 245 V HN 0.571 nan 8.190 nan 0.000 0.443 246 Y N 3.664 123.696 120.300 -0.446 0.000 2.383 246 Y HA 0.313 4.858 4.550 -0.008 0.000 0.344 246 Y C 0.708 176.396 175.900 -0.353 0.000 0.986 246 Y CA -1.364 56.484 58.100 -0.420 0.000 1.175 246 Y CB 0.809 38.850 38.460 -0.698 0.000 1.152 246 Y HN 0.553 nan 8.280 nan 0.000 0.511 247 K N 3.975 124.335 120.400 -0.068 0.000 2.472 247 K HA -0.089 4.226 4.320 -0.008 0.000 0.280 247 K C 0.002 176.575 176.600 -0.046 0.000 1.028 247 K CA 0.510 56.753 56.287 -0.073 0.000 1.045 247 K CB 0.200 32.674 32.500 -0.044 0.000 0.902 247 K HN 0.752 nan 8.250 nan 0.000 0.478 248 D N 0.468 120.833 120.400 -0.058 0.000 3.067 248 D HA -0.226 4.410 4.640 -0.008 0.000 0.216 248 D C -0.203 176.090 176.300 -0.013 0.000 1.162 248 D CA 1.407 55.395 54.000 -0.020 0.000 0.960 248 D CB -1.156 39.652 40.800 0.014 0.000 1.129 248 D HN 0.689 nan 8.370 nan 0.000 0.408 249 A N 0.750 123.506 122.820 -0.107 0.000 2.425 249 A HA 0.470 4.786 4.320 -0.008 0.000 0.242 249 A C -1.641 175.910 177.584 -0.054 0.000 1.077 249 A CA -0.491 51.441 52.037 -0.174 0.000 0.781 249 A CB 0.467 19.087 19.000 -0.634 0.000 1.020 249 A HN 0.048 nan 8.150 nan 0.000 0.494 250 P HA 0.156 nan 4.420 nan 0.000 0.297 250 P C 0.321 177.673 177.300 0.088 0.000 1.307 250 P CA -0.134 62.998 63.100 0.053 0.000 0.773 250 P CB 0.589 32.322 31.700 0.055 0.000 1.265 251 H N 0.220 119.211 119.070 -0.133 0.000 2.319 251 H HA -0.053 4.498 4.556 -0.008 0.000 0.299 251 H C 1.536 176.671 175.328 -0.322 0.000 1.092 251 H CA 2.358 58.283 56.048 -0.205 0.000 1.302 251 H CB -1.038 28.487 29.762 -0.395 0.000 1.373 251 H HN 0.526 nan 8.280 nan 0.000 0.497 252 G N -0.099 108.214 108.800 -0.812 0.000 3.353 252 G HA2 0.049 4.005 3.960 -0.008 0.000 0.247 252 G HA3 0.049 4.005 3.960 -0.008 0.000 0.247 252 G C 0.593 175.322 174.900 -0.285 0.000 1.025 252 G CA 0.103 44.658 45.100 -0.908 0.000 1.863 252 G HN 0.550 nan 8.290 nan 0.000 0.635 253 F N -0.901 118.870 119.950 -0.298 0.000 2.710 253 F HA 0.379 4.902 4.527 -0.007 0.000 0.298 253 F C 2.034 177.791 175.800 -0.072 0.000 1.137 253 F CA -0.008 57.941 58.000 -0.084 0.000 1.444 253 F CB -0.050 38.882 39.000 -0.114 0.000 1.111 253 F HN 0.189 nan 8.300 nan 0.000 0.580 254 A N 0.810 123.211 122.820 -0.699 0.000 2.024 254 A HA -0.068 4.247 4.320 -0.008 0.000 0.220 254 A C 2.186 179.643 177.584 -0.211 0.000 1.164 254 A CA 2.128 53.890 52.037 -0.459 0.000 0.643 254 A CB -1.134 17.434 19.000 -0.720 0.000 0.806 254 A HN 0.345 nan 8.150 nan 0.000 0.451 255 V N -0.482 119.351 119.914 -0.135 0.000 2.403 255 V HA -0.126 3.989 4.120 -0.008 0.000 0.239 255 V C 2.900 178.962 176.094 -0.053 0.000 1.041 255 V CA 2.088 64.332 62.300 -0.095 0.000 1.051 255 V CB -0.986 30.830 31.823 -0.012 0.000 0.704 255 V HN 0.760 nan 8.190 nan 0.000 0.472 256 T N -1.660 112.941 114.554 0.078 0.000 2.915 256 T HA -0.198 4.148 4.350 -0.008 0.000 0.269 256 T C 1.149 175.834 174.700 -0.025 0.000 1.071 256 T CA 1.656 63.799 62.100 0.072 0.000 1.132 256 T CB -0.360 68.644 68.868 0.226 0.000 0.878 256 T HN 0.587 nan 8.240 nan 0.000 0.479 257 H N -0.006 119.101 119.070 0.060 0.000 2.505 257 H HA 0.758 5.309 4.556 -0.008 0.000 0.260 257 H C 1.708 177.063 175.328 0.045 0.000 1.168 257 H CA -0.209 55.870 56.048 0.052 0.000 0.945 257 H CB -0.006 29.860 29.762 0.173 0.000 1.800 257 H HN 0.405 nan 8.280 nan 0.000 0.586 258 A N 0.381 123.218 122.820 0.028 0.000 1.892 258 A HA -0.303 4.013 4.320 -0.008 0.000 0.218 258 A C 2.211 179.763 177.584 -0.053 0.000 1.188 258 A CA 2.146 54.163 52.037 -0.034 0.000 0.631 258 A CB -0.263 18.641 19.000 -0.160 0.000 0.822 258 A HN 0.568 nan 8.150 nan 0.000 0.447 259 Q N -1.098 118.652 119.800 -0.085 0.000 2.046 259 Q HA -0.241 4.094 4.340 -0.008 0.000 0.200 259 Q C 2.358 178.289 176.000 -0.115 0.000 0.975 259 Q CA 1.679 57.410 55.803 -0.120 0.000 0.836 259 Q CB -0.211 28.478 28.738 -0.082 0.000 0.896 259 Q HN 0.804 nan 8.270 nan 0.000 0.428 260 Q N -0.008 119.748 119.800 -0.074 0.000 2.077 260 Q HA -0.223 4.113 4.340 -0.008 0.000 0.206 260 Q C 2.177 178.220 176.000 0.072 0.000 0.989 260 Q CA 1.632 57.395 55.803 -0.067 0.000 0.853 260 Q CB -0.160 28.438 28.738 -0.234 0.000 0.907 260 Q HN 0.402 nan 8.270 nan 0.000 0.418 261 L N 1.226 122.569 121.223 0.200 0.000 2.046 261 L HA -0.194 4.141 4.340 -0.008 0.000 0.208 261 L C 1.644 178.566 176.870 0.087 0.000 1.077 261 L CA 1.810 56.822 54.840 0.287 0.000 0.747 261 L CB -0.682 41.578 42.059 0.335 0.000 0.896 261 L HN 0.221 nan 8.230 nan 0.000 0.432 262 N N 0.137 118.766 118.700 -0.118 0.000 2.084 262 N HA -0.191 4.544 4.740 -0.008 0.000 0.190 262 N C 1.763 177.099 175.510 -0.290 0.000 1.030 262 N CA 1.820 54.612 53.050 -0.430 0.000 0.849 262 N CB -0.228 37.543 38.487 -1.194 0.000 1.012 262 N HN 0.553 nan 8.380 nan 0.000 0.423 263 E N 0.348 120.445 120.200 -0.172 0.000 2.072 263 E HA -0.115 4.230 4.350 -0.008 0.000 0.191 263 E C 1.057 177.725 176.600 0.112 0.000 0.985 263 E CA 0.840 57.269 56.400 0.047 0.000 0.801 263 E CB -0.004 29.729 29.700 0.056 0.000 0.750 263 E HN 0.306 nan 8.360 nan 0.000 0.452 264 D N 0.762 121.232 120.400 0.117 0.000 2.144 264 D HA -0.125 4.510 4.640 -0.008 0.000 0.199 264 D C 2.043 178.440 176.300 0.162 0.000 0.984 264 D CA 0.774 54.868 54.000 0.157 0.000 0.834 264 D CB -0.120 40.801 40.800 0.202 0.000 0.955 264 D HN 0.150 nan 8.370 nan 0.000 0.465 265 L N 0.058 121.366 121.223 0.141 0.000 2.046 265 L HA -0.159 4.176 4.340 -0.008 0.000 0.208 265 L C 2.408 179.372 176.870 0.157 0.000 1.077 265 L CA 0.485 55.409 54.840 0.140 0.000 0.747 265 L CB -0.330 41.811 42.059 0.138 0.000 0.896 265 L HN 0.069 nan 8.230 nan 0.000 0.432 266 L N 0.074 121.406 121.223 0.182 0.000 2.046 266 L HA -0.150 4.186 4.340 -0.008 0.000 0.208 266 L C 2.576 179.546 176.870 0.166 0.000 1.077 266 L CA 2.020 56.975 54.840 0.192 0.000 0.747 266 L CB -0.625 41.643 42.059 0.348 0.000 0.896 266 L HN 0.155 nan 8.230 nan 0.000 0.432 267 A N -1.467 121.461 122.820 0.180 0.000 1.968 267 A HA -0.199 4.116 4.320 -0.008 0.000 0.217 267 A C 2.216 179.906 177.584 0.175 0.000 1.169 267 A CA 1.408 53.539 52.037 0.158 0.000 0.638 267 A CB -1.009 18.079 19.000 0.146 0.000 0.812 267 A HN 0.520 nan 8.150 nan 0.000 0.446 268 F N 0.665 120.637 119.950 0.036 0.000 2.146 268 F HA -0.107 4.415 4.527 -0.008 0.000 0.298 268 F C 1.820 177.619 175.800 -0.002 0.000 1.096 268 F CA 1.606 59.615 58.000 0.016 0.000 1.275 268 F CB -0.258 38.745 39.000 0.004 0.000 1.008 268 F HN 0.133 nan 8.300 nan 0.000 0.480 269 L N 0.192 121.440 121.223 0.042 0.000 2.127 269 L HA -0.236 4.099 4.340 -0.008 0.000 0.211 269 L C 2.177 179.028 176.870 -0.032 0.000 1.089 269 L CA 1.493 56.273 54.840 -0.100 0.000 0.757 269 L CB -0.615 41.270 42.059 -0.290 0.000 0.899 269 L HN 0.072 nan 8.230 nan 0.000 0.434 270 K N 0.011 120.428 120.400 0.028 0.000 2.426 270 K HA -0.005 4.310 4.320 -0.008 0.000 0.193 270 K C 0.901 177.498 176.600 -0.005 0.000 1.028 270 K CA -0.224 56.096 56.287 0.055 0.000 1.047 270 K CB 0.043 32.604 32.500 0.102 0.000 0.821 270 K HN 0.370 nan 8.250 nan 0.000 0.513 271 R N 0.000 120.456 120.500 -0.073 0.000 2.786 271 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 271 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 271 R CB 0.000 30.212 30.300 -0.147 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535