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 1qg6_1_D DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 2 G C 0.000 174.843 174.900 -0.096 0.000 0.946 2 G CA 0.000 44.998 45.100 -0.169 0.000 0.502 3 F N -0.858 119.095 119.950 0.006 0.000 2.802 3 F HA 0.430 4.947 4.527 -0.017 0.000 0.300 3 F C 1.250 177.048 175.800 -0.002 0.000 1.168 3 F CA -0.054 57.952 58.000 0.010 0.000 1.433 3 F CB -0.086 38.935 39.000 0.036 0.000 1.115 3 F HN 0.163 nan 8.300 nan 0.000 0.582 4 L N -0.291 120.895 121.223 -0.062 0.000 2.808 4 L HA 0.256 4.586 4.340 -0.016 0.000 0.246 4 L C 0.626 177.473 176.870 -0.038 0.000 1.153 4 L CA -0.255 54.575 54.840 -0.017 0.000 0.956 4 L CB -0.140 41.866 42.059 -0.088 0.000 1.270 4 L HN -0.034 nan 8.230 nan 0.000 0.528 5 S N 0.532 116.208 115.700 -0.041 0.000 2.546 5 S HA 0.252 4.712 4.470 -0.016 0.000 0.290 5 S C 1.234 175.816 174.600 -0.029 0.000 1.290 5 S CA 0.919 59.096 58.200 -0.039 0.000 1.069 5 S CB 0.730 63.913 63.200 -0.029 0.000 0.846 5 S HN 0.652 nan 8.310 nan 0.000 0.495 6 G N 2.537 111.313 108.800 -0.040 0.000 2.176 6 G HA2 -0.196 3.754 3.960 -0.016 0.000 0.253 6 G HA3 -0.196 3.754 3.960 -0.016 0.000 0.253 6 G C -0.095 174.757 174.900 -0.080 0.000 0.979 6 G CA -0.159 44.910 45.100 -0.052 0.000 0.641 6 G HN 0.527 nan 8.290 nan 0.000 0.530 7 K N 0.298 120.652 120.400 -0.076 0.000 2.130 7 K HA 0.605 4.915 4.320 -0.016 0.000 0.268 7 K C 0.232 176.735 176.600 -0.162 0.000 0.983 7 K CA -0.633 55.595 56.287 -0.099 0.000 0.893 7 K CB 1.408 33.879 32.500 -0.048 0.000 1.066 7 K HN 0.283 nan 8.250 nan 0.000 0.450 8 R N 2.351 122.690 120.500 -0.269 0.000 2.337 8 R HA 0.487 4.817 4.340 -0.016 0.000 0.319 8 R C -0.385 175.798 176.300 -0.196 0.000 0.954 8 R CA -0.306 55.442 56.100 -0.586 0.000 0.840 8 R CB 0.802 30.304 30.300 -1.330 0.000 1.164 8 R HN 0.476 nan 8.270 nan 0.000 0.472 9 I N 3.725 124.344 120.570 0.082 0.000 2.465 9 I HA 0.280 4.441 4.170 -0.016 0.000 0.291 9 I C -0.868 175.496 176.117 0.412 0.000 1.014 9 I CA -1.205 60.279 61.300 0.307 0.000 1.093 9 I CB 2.059 40.159 38.000 0.166 0.000 1.267 9 I HN 0.317 nan 8.210 nan 0.000 0.431 10 L N 7.926 129.429 121.223 0.465 0.000 2.276 10 L HA 0.531 4.862 4.340 -0.016 0.000 0.286 10 L C -0.805 176.162 176.870 0.163 0.000 1.061 10 L CA -0.074 54.910 54.840 0.239 0.000 0.807 10 L CB 1.311 43.519 42.059 0.248 0.000 1.177 10 L HN 0.330 nan 8.230 nan 0.000 0.429 11 V N 4.507 124.380 119.914 -0.068 0.000 2.384 11 V HA 0.531 4.641 4.120 -0.016 0.000 0.287 11 V C 0.371 176.502 176.094 0.061 0.000 1.020 11 V CA -0.234 62.057 62.300 -0.014 0.000 0.850 11 V CB 1.483 33.208 31.823 -0.164 0.000 0.987 11 V HN 0.950 nan 8.190 nan 0.000 0.436 12 T N 0.776 115.400 114.554 0.116 0.000 2.923 12 T HA 0.675 5.015 4.350 -0.016 0.000 0.281 12 T C 1.057 175.816 174.700 0.097 0.000 0.995 12 T CA 0.183 62.334 62.100 0.085 0.000 0.985 12 T CB 1.599 70.491 68.868 0.041 0.000 1.114 12 T HN 1.771 nan 8.240 nan 0.000 0.548 13 G N -0.360 108.482 108.800 0.071 0.000 2.162 13 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.260 13 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.260 13 G C 0.084 175.053 174.900 0.116 0.000 0.976 13 G CA -0.000 45.139 45.100 0.065 0.000 0.655 13 G HN 1.087 nan 8.290 nan 0.000 0.533 14 V N 0.558 120.587 119.914 0.191 0.000 2.470 14 V HA 0.539 4.649 4.120 -0.016 0.000 0.276 14 V C 1.232 177.435 176.094 0.182 0.000 1.040 14 V CA 1.108 63.540 62.300 0.220 0.000 1.008 14 V CB 1.163 33.185 31.823 0.332 0.000 0.990 14 V HN 0.917 nan 8.190 nan 0.000 0.477 15 A N 4.116 127.018 122.820 0.136 0.000 2.141 15 A HA 0.566 4.876 4.320 -0.016 0.000 0.201 15 A C 0.776 178.434 177.584 0.124 0.000 1.344 15 A CA 0.688 52.788 52.037 0.105 0.000 0.971 15 A CB 0.464 19.496 19.000 0.053 0.000 1.035 15 A HN 0.990 nan 8.150 nan 0.000 0.480 16 S N -1.815 113.943 115.700 0.096 0.000 0.000 16 S HA 0.417 4.877 4.470 -0.016 0.000 0.000 16 S C -0.026 174.391 174.600 -0.304 0.000 0.000 16 S CA -0.064 58.167 58.200 0.052 0.000 0.000 16 S CB 0.796 63.995 63.200 -0.001 0.000 0.000 16 S HN 0.020 nan 8.310 nan 0.000 0.000 17 K N -0.047 120.054 120.400 -0.497 0.000 2.442 17 K HA 0.300 4.610 4.320 -0.016 0.000 0.198 17 K C 1.323 177.652 176.600 -0.451 0.000 1.042 17 K CA 0.843 56.522 56.287 -1.014 0.000 0.958 17 K CB -0.529 31.542 32.500 -0.714 0.000 0.766 17 K HN 0.534 nan 8.250 nan 0.000 0.474 18 L N 0.040 121.138 121.223 -0.207 0.000 2.446 18 L HA 0.055 4.385 4.340 -0.016 0.000 0.219 18 L C 0.488 177.345 176.870 -0.021 0.000 1.116 18 L CA -0.133 54.662 54.840 -0.076 0.000 0.844 18 L CB 0.070 42.095 42.059 -0.056 0.000 0.970 18 L HN -0.066 nan 8.230 nan 0.000 0.457 19 S N 0.448 116.136 115.700 -0.020 0.000 2.552 19 S HA 0.020 4.480 4.470 -0.016 0.000 0.289 19 S C 1.542 176.194 174.600 0.087 0.000 1.304 19 S CA -0.204 58.019 58.200 0.038 0.000 1.063 19 S CB 0.877 64.117 63.200 0.066 0.000 0.848 19 S HN 0.146 nan 8.310 nan 0.000 0.499 20 I N 2.531 123.137 120.570 0.061 0.000 2.264 20 I HA -0.262 3.898 4.170 -0.016 0.000 0.248 20 I C 2.478 178.648 176.117 0.088 0.000 1.111 20 I CA 1.422 62.762 61.300 0.068 0.000 1.382 20 I CB -0.451 37.578 38.000 0.048 0.000 1.060 20 I HN 0.803 nan 8.210 nan 0.000 0.418 21 A N -0.171 122.709 122.820 0.100 0.000 2.024 21 A HA -0.288 4.023 4.320 -0.016 0.000 0.220 21 A C 2.244 179.919 177.584 0.151 0.000 1.164 21 A CA 1.493 53.604 52.037 0.124 0.000 0.643 21 A CB -0.961 18.124 19.000 0.142 0.000 0.806 21 A HN 0.571 nan 8.150 nan 0.000 0.451 22 Y N 0.367 120.677 120.300 0.017 0.000 2.200 22 Y HA -0.009 4.530 4.550 -0.017 0.000 0.290 22 Y C 2.456 178.345 175.900 -0.018 0.000 1.137 22 Y CA 1.441 59.514 58.100 -0.045 0.000 1.163 22 Y CB -0.509 37.835 38.460 -0.193 0.000 0.988 22 Y HN 0.268 nan 8.280 nan 0.000 0.518 23 G N 0.381 109.191 108.800 0.018 0.000 2.422 23 G HA2 -0.236 3.714 3.960 -0.016 0.000 0.218 23 G HA3 -0.236 3.714 3.960 -0.016 0.000 0.218 23 G C 1.645 176.521 174.900 -0.041 0.000 1.146 23 G CA 1.233 46.313 45.100 -0.034 0.000 0.769 23 G HN 0.490 nan 8.290 nan 0.000 0.547 24 I N 1.254 121.829 120.570 0.009 0.000 2.202 24 I HA -0.157 4.003 4.170 -0.016 0.000 0.242 24 I C 3.304 179.431 176.117 0.016 0.000 1.091 24 I CA 0.943 62.262 61.300 0.032 0.000 1.368 24 I CB -0.234 37.804 38.000 0.064 0.000 1.058 24 I HN 0.244 nan 8.210 nan 0.000 0.410 25 A N 0.098 122.924 122.820 0.009 0.000 1.883 25 A HA -0.280 4.031 4.320 -0.016 0.000 0.217 25 A C 2.269 179.850 177.584 -0.005 0.000 1.186 25 A CA 1.675 53.739 52.037 0.044 0.000 0.624 25 A CB -0.698 18.425 19.000 0.205 0.000 0.822 25 A HN 0.455 nan 8.150 nan 0.000 0.444 26 Q N -0.898 118.807 119.800 -0.160 0.000 2.061 26 Q HA -0.184 4.146 4.340 -0.016 0.000 0.204 26 Q C 2.478 178.469 176.000 -0.015 0.000 0.984 26 Q CA 1.626 57.348 55.803 -0.135 0.000 0.846 26 Q CB -0.376 28.206 28.738 -0.260 0.000 0.902 26 Q HN 0.698 nan 8.270 nan 0.000 0.421 27 A N 0.517 123.323 122.820 -0.023 0.000 1.902 27 A HA -0.183 4.127 4.320 -0.016 0.000 0.217 27 A C 2.026 179.591 177.584 -0.031 0.000 1.181 27 A CA 1.418 53.449 52.037 -0.011 0.000 0.623 27 A CB -0.478 18.536 19.000 0.023 0.000 0.818 27 A HN 0.316 nan 8.150 nan 0.000 0.443 28 M N -1.811 117.791 119.600 0.003 0.000 2.175 28 M HA -0.131 4.339 4.480 -0.016 0.000 0.264 28 M C 2.212 178.506 176.300 -0.010 0.000 1.063 28 M CA 1.903 57.197 55.300 -0.011 0.000 1.119 28 M CB -0.525 32.095 32.600 0.034 0.000 1.377 28 M HN 0.733 nan 8.290 nan 0.000 0.415 29 H N 0.535 119.584 119.070 -0.035 0.000 2.357 29 H HA -0.088 4.458 4.556 -0.017 0.000 0.301 29 H C 2.118 177.416 175.328 -0.049 0.000 1.082 29 H CA 1.870 57.910 56.048 -0.015 0.000 1.342 29 H CB -0.077 29.695 29.762 0.016 0.000 1.389 29 H HN 0.176 nan 8.280 nan 0.000 0.511 30 R N 0.295 120.711 120.500 -0.140 0.000 2.105 30 R HA -0.111 4.219 4.340 -0.016 0.000 0.239 30 R C 0.990 177.136 176.300 -0.257 0.000 1.135 30 R CA 1.646 57.628 56.100 -0.196 0.000 0.967 30 R CB 0.077 30.322 30.300 -0.092 0.000 0.861 30 R HN 0.384 nan 8.270 nan 0.000 0.442 31 E N -0.883 119.139 120.200 -0.297 0.000 2.476 31 E HA 0.062 4.402 4.350 -0.016 0.000 0.191 31 E C 0.790 177.203 176.600 -0.312 0.000 1.064 31 E CA 0.703 56.845 56.400 -0.431 0.000 0.866 31 E CB 0.814 30.023 29.700 -0.818 0.000 0.952 31 E HN 0.639 nan 8.360 nan 0.000 0.492 32 G N 0.810 109.463 108.800 -0.245 0.000 2.176 32 G HA2 -0.263 3.687 3.960 -0.016 0.000 0.232 32 G HA3 -0.263 3.687 3.960 -0.016 0.000 0.232 32 G C 0.520 175.364 174.900 -0.094 0.000 0.986 32 G CA 0.072 45.071 45.100 -0.169 0.000 0.643 32 G HN 0.497 nan 8.290 nan 0.000 0.522 33 A N -0.048 122.731 122.820 -0.068 0.000 2.351 33 A HA 0.651 4.961 4.320 -0.016 0.000 0.257 33 A C 0.353 177.980 177.584 0.071 0.000 1.087 33 A CA 0.119 52.152 52.037 -0.006 0.000 0.798 33 A CB 0.407 19.413 19.000 0.011 0.000 1.033 33 A HN 0.438 nan 8.150 nan 0.000 0.488 34 E N 0.580 120.825 120.200 0.076 0.000 2.227 34 E HA 0.505 4.845 4.350 -0.016 0.000 0.282 34 E C -0.929 175.854 176.600 0.304 0.000 1.015 34 E CA -0.099 56.418 56.400 0.194 0.000 0.823 34 E CB 1.020 30.816 29.700 0.160 0.000 1.081 34 E HN 0.548 nan 8.360 nan 0.000 0.396 35 L N 1.481 122.913 121.223 0.347 0.000 2.303 35 L HA 0.845 5.175 4.340 -0.016 0.000 0.266 35 L C -0.389 176.547 176.870 0.110 0.000 1.011 35 L CA -1.014 53.957 54.840 0.219 0.000 0.818 35 L CB 1.798 43.813 42.059 -0.075 0.000 1.326 35 L HN 0.515 nan 8.230 nan 0.000 0.435 36 A N 1.025 123.706 122.820 -0.231 0.000 2.515 36 A HA 0.878 5.189 4.320 -0.016 0.000 0.298 36 A C -1.541 175.757 177.584 -0.475 0.000 1.059 36 A CA -0.351 51.463 52.037 -0.372 0.000 0.698 36 A CB 1.264 19.796 19.000 -0.780 0.000 1.289 36 A HN 0.485 nan 8.150 nan 0.000 0.404 37 F N 0.311 120.220 119.950 -0.068 0.000 2.577 37 F HA 0.711 5.228 4.527 -0.017 0.000 0.318 37 F C 0.845 176.622 175.800 -0.039 0.000 1.065 37 F CA -0.315 57.684 58.000 -0.002 0.000 0.929 37 F CB 2.855 41.894 39.000 0.065 0.000 1.237 37 F HN 0.668 nan 8.300 nan 0.000 0.468 38 T N -1.143 113.502 114.554 0.151 0.000 2.942 38 T HA 0.764 5.105 4.350 -0.016 0.000 0.289 38 T C -1.323 173.434 174.700 0.095 0.000 1.044 38 T CA -0.749 61.338 62.100 -0.021 0.000 1.023 38 T CB 1.866 70.635 68.868 -0.165 0.000 1.123 38 T HN 0.590 nan 8.240 nan 0.000 0.512 39 Y N -1.364 118.927 120.300 -0.016 0.000 2.524 39 Y HA 0.555 5.095 4.550 -0.017 0.000 0.347 39 Y C 1.154 177.027 175.900 -0.044 0.000 1.005 39 Y CA -1.313 56.778 58.100 -0.016 0.000 1.025 39 Y CB 1.691 40.135 38.460 -0.026 0.000 1.275 39 Y HN 0.718 nan 8.280 nan 0.000 0.460 40 Q N 1.907 121.752 119.800 0.075 0.000 2.046 40 Q HA -0.084 4.247 4.340 -0.016 0.000 0.200 40 Q C -0.614 175.393 176.000 0.012 0.000 0.975 40 Q CA 2.052 57.845 55.803 -0.017 0.000 0.836 40 Q CB 0.167 28.894 28.738 -0.019 0.000 0.896 40 Q HN 0.969 nan 8.270 nan 0.000 0.428 41 N N -2.179 116.615 118.700 0.157 0.000 3.106 41 N HA 0.086 4.816 4.740 -0.016 0.000 0.253 41 N C -0.768 174.860 175.510 0.196 0.000 1.506 41 N CA -0.323 52.817 53.050 0.150 0.000 0.876 41 N CB 0.040 38.548 38.487 0.034 0.000 1.452 41 N HN -0.265 nan 8.380 nan 0.000 0.542 42 D N -0.245 120.213 120.400 0.097 0.000 2.218 42 D HA -0.104 4.526 4.640 -0.016 0.000 0.204 42 D C 1.007 177.269 176.300 -0.063 0.000 0.976 42 D CA 0.965 54.960 54.000 -0.009 0.000 0.853 42 D CB 0.048 40.839 40.800 -0.015 0.000 0.939 42 D HN 0.439 nan 8.370 nan 0.000 0.481 43 K N 0.055 120.436 120.400 -0.032 0.000 2.281 43 K HA -0.062 4.248 4.320 -0.016 0.000 0.203 43 K C 1.603 178.161 176.600 -0.070 0.000 1.046 43 K CA 0.593 56.850 56.287 -0.049 0.000 0.938 43 K CB 0.117 32.598 32.500 -0.032 0.000 0.737 43 K HN 0.277 nan 8.250 nan 0.000 0.458 44 L N -0.748 120.435 121.223 -0.067 0.000 2.817 44 L HA 0.095 4.425 4.340 -0.016 0.000 0.248 44 L C 2.037 178.769 176.870 -0.229 0.000 1.133 44 L CA -0.105 54.681 54.840 -0.090 0.000 0.935 44 L CB 0.012 42.076 42.059 0.008 0.000 1.266 44 L HN -0.039 nan 8.230 nan 0.000 0.535 45 K N 1.410 121.563 120.400 -0.411 0.000 2.089 45 K HA -0.192 4.118 4.320 -0.016 0.000 0.210 45 K C 1.975 178.267 176.600 -0.514 0.000 1.048 45 K CA 1.871 57.672 56.287 -0.809 0.000 0.926 45 K CB -0.240 31.742 32.500 -0.863 0.000 0.714 45 K HN 0.337 nan 8.250 nan 0.000 0.448 46 G N 0.728 109.313 108.800 -0.359 0.000 2.459 46 G HA2 -0.269 3.681 3.960 -0.016 0.000 0.217 46 G HA3 -0.269 3.681 3.960 -0.016 0.000 0.217 46 G C 1.556 176.227 174.900 -0.382 0.000 1.183 46 G CA 0.817 45.729 45.100 -0.314 0.000 0.776 46 G HN 0.298 nan 8.290 nan 0.000 0.552 47 R N -0.487 119.766 120.500 -0.411 0.000 2.081 47 R HA -0.041 4.290 4.340 -0.016 0.000 0.235 47 R C 2.764 178.570 176.300 -0.823 0.000 1.131 47 R CA 1.291 56.988 56.100 -0.673 0.000 0.960 47 R CB -0.408 29.608 30.300 -0.474 0.000 0.856 47 R HN 0.309 nan 8.270 nan 0.000 0.436 48 V N 0.503 120.176 119.914 -0.401 0.000 2.358 48 V HA -0.222 3.888 4.120 -0.016 0.000 0.246 48 V C 2.012 177.925 176.094 -0.302 0.000 1.047 48 V CA 1.834 64.002 62.300 -0.221 0.000 1.035 48 V CB -0.406 31.387 31.823 -0.050 0.000 0.658 48 V HN 0.349 nan 8.190 nan 0.000 0.452 49 E N -0.092 119.916 120.200 -0.319 0.000 2.077 49 E HA -0.256 4.084 4.350 -0.016 0.000 0.193 49 E C 2.355 178.801 176.600 -0.257 0.000 0.989 49 E CA 1.520 57.767 56.400 -0.255 0.000 0.800 49 E CB -0.119 29.436 29.700 -0.241 0.000 0.746 49 E HN 0.653 nan 8.360 nan 0.000 0.452 50 E N -0.243 119.751 120.200 -0.343 0.000 2.051 50 E HA -0.196 4.144 4.350 -0.016 0.000 0.192 50 E C 1.887 178.380 176.600 -0.179 0.000 0.991 50 E CA 1.122 57.342 56.400 -0.301 0.000 0.799 50 E CB -0.194 29.254 29.700 -0.421 0.000 0.748 50 E HN 0.341 nan 8.360 nan 0.000 0.449 51 F N 0.790 120.636 119.950 -0.172 0.000 2.102 51 F HA -0.185 4.333 4.527 -0.015 0.000 0.298 51 F C 2.675 178.293 175.800 -0.303 0.000 1.105 51 F CA 0.447 58.354 58.000 -0.155 0.000 1.239 51 F CB -0.290 38.646 39.000 -0.107 0.000 0.991 51 F HN 0.145 nan 8.300 nan 0.000 0.474 52 A N 0.394 123.017 122.820 -0.329 0.000 1.940 52 A HA -0.180 4.131 4.320 -0.016 0.000 0.219 52 A C 2.348 179.857 177.584 -0.125 0.000 1.176 52 A CA 1.807 53.571 52.037 -0.455 0.000 0.631 52 A CB -1.164 17.580 19.000 -0.427 0.000 0.814 52 A HN 0.358 nan 8.150 nan 0.000 0.446 53 A N -0.682 122.080 122.820 -0.096 0.000 1.858 53 A HA -0.229 4.081 4.320 -0.016 0.000 0.216 53 A C 2.087 179.651 177.584 -0.033 0.000 1.190 53 A CA 1.680 53.689 52.037 -0.047 0.000 0.617 53 A CB -0.684 18.283 19.000 -0.055 0.000 0.827 53 A HN 0.633 nan 8.150 nan 0.000 0.443 54 Q N -0.670 119.118 119.800 -0.020 0.000 2.234 54 Q HA -0.052 4.278 4.340 -0.016 0.000 0.206 54 Q C 1.085 177.024 176.000 -0.101 0.000 0.980 54 Q CA 1.044 56.840 55.803 -0.012 0.000 0.869 54 Q CB -0.259 28.515 28.738 0.060 0.000 0.912 54 Q HN 0.641 nan 8.270 nan 0.000 0.436 55 L N -0.552 120.580 121.223 -0.151 0.000 2.728 55 L HA 0.249 4.579 4.340 -0.016 0.000 0.235 55 L C 0.749 177.473 176.870 -0.244 0.000 1.197 55 L CA -0.025 54.580 54.840 -0.393 0.000 0.992 55 L CB 0.044 41.985 42.059 -0.197 0.000 1.263 55 L HN 0.310 nan 8.230 nan 0.000 0.484 56 G N 0.486 109.246 108.800 -0.067 0.000 2.198 56 G HA2 -0.299 3.652 3.960 -0.016 0.000 0.260 56 G HA3 -0.299 3.652 3.960 -0.016 0.000 0.260 56 G C 0.181 175.148 174.900 0.112 0.000 1.025 56 G CA 0.669 45.802 45.100 0.054 0.000 0.769 56 G HN 0.423 nan 8.290 nan 0.000 0.507 57 S N -0.453 115.319 115.700 0.120 0.000 2.513 57 S HA 0.607 5.067 4.470 -0.016 0.000 0.299 57 S C 0.338 174.995 174.600 0.094 0.000 1.087 57 S CA 0.249 58.550 58.200 0.168 0.000 1.012 57 S CB 1.556 64.971 63.200 0.358 0.000 1.044 57 S HN 0.490 nan 8.310 nan 0.000 0.485 58 D N 2.848 123.286 120.400 0.063 0.000 2.535 58 D HA 0.209 4.840 4.640 -0.016 0.000 0.229 58 D C -0.134 176.160 176.300 -0.009 0.000 1.238 58 D CA -0.113 53.897 54.000 0.018 0.000 0.824 58 D CB -0.335 40.469 40.800 0.007 0.000 1.045 58 D HN 0.473 nan 8.370 nan 0.000 0.500 59 I N 1.118 121.678 120.570 -0.016 0.000 2.307 59 I HA 0.311 4.471 4.170 -0.016 0.000 0.287 59 I C -0.756 175.363 176.117 0.003 0.000 1.054 59 I CA -0.856 60.378 61.300 -0.110 0.000 1.218 59 I CB 1.513 39.296 38.000 -0.361 0.000 1.398 59 I HN -0.233 nan 8.210 nan 0.000 0.475 60 V N 7.829 127.760 119.914 0.028 0.000 2.447 60 V HA 0.471 4.581 4.120 -0.016 0.000 0.292 60 V C -0.173 176.001 176.094 0.132 0.000 1.021 60 V CA -0.389 61.991 62.300 0.133 0.000 0.850 60 V CB 1.815 33.708 31.823 0.115 0.000 1.005 60 V HN 0.494 nan 8.190 nan 0.000 0.426 61 L N 3.861 125.092 121.223 0.014 0.000 2.354 61 L HA 0.659 4.989 4.340 -0.016 0.000 0.269 61 L C -0.125 176.385 176.870 -0.602 0.000 1.005 61 L CA -0.837 53.893 54.840 -0.182 0.000 0.819 61 L CB 2.155 44.072 42.059 -0.236 0.000 1.311 61 L HN 0.713 nan 8.230 nan 0.000 0.423 62 Q N 1.567 120.879 119.800 -0.815 0.000 2.327 62 Q HA 0.472 4.803 4.340 -0.016 0.000 0.254 62 Q C -0.984 174.673 176.000 -0.572 0.000 0.952 62 Q CA -0.208 54.912 55.803 -1.138 0.000 0.884 62 Q CB 1.705 30.007 28.738 -0.727 0.000 1.224 62 Q HN 0.646 nan 8.270 nan 0.000 0.422 63 C N 4.226 123.241 119.300 -0.474 0.000 2.924 63 C HA 0.374 4.824 4.460 -0.016 0.000 0.400 63 C C -2.012 172.854 174.990 -0.208 0.000 1.032 63 C CA -0.690 58.146 59.018 -0.304 0.000 1.236 63 C CB 1.165 28.710 27.740 -0.324 0.000 1.660 63 C HN 1.008 nan 8.230 nan 0.000 0.510 64 D N 3.559 123.870 120.400 -0.150 0.000 2.414 64 D HA 0.279 4.909 4.640 -0.016 0.000 0.232 64 D C 1.098 177.361 176.300 -0.061 0.000 1.070 64 D CA -0.205 53.735 54.000 -0.099 0.000 0.839 64 D CB 1.983 42.731 40.800 -0.086 0.000 1.079 64 D HN 0.683 nan 8.370 nan 0.000 0.521 65 V N 2.387 122.281 119.914 -0.032 0.000 3.444 65 V HA 0.095 4.205 4.120 -0.016 0.000 0.271 65 V C 1.740 177.875 176.094 0.068 0.000 1.188 65 V CA 1.233 63.547 62.300 0.024 0.000 1.168 65 V CB -0.708 31.156 31.823 0.067 0.000 0.810 65 V HN 0.488 nan 8.190 nan 0.000 0.500 66 A N -0.212 122.632 122.820 0.039 0.000 2.119 66 A HA 0.092 4.402 4.320 -0.016 0.000 0.217 66 A C 1.083 178.703 177.584 0.059 0.000 1.153 66 A CA 0.694 52.767 52.037 0.059 0.000 0.692 66 A CB -0.179 18.833 19.000 0.020 0.000 0.799 66 A HN 0.605 nan 8.150 nan 0.000 0.458 67 E N 0.275 120.498 120.200 0.037 0.000 2.165 67 E HA 0.211 4.551 4.350 -0.016 0.000 0.266 67 E C -0.649 175.978 176.600 0.045 0.000 0.889 67 E CA -0.521 55.899 56.400 0.033 0.000 0.756 67 E CB 1.347 31.049 29.700 0.004 0.000 1.131 67 E HN 0.145 nan 8.360 nan 0.000 0.411 68 D N 2.395 122.835 120.400 0.068 0.000 2.149 68 D HA -0.166 4.465 4.640 -0.016 0.000 0.198 68 D C 1.632 177.960 176.300 0.048 0.000 0.990 68 D CA 1.585 55.633 54.000 0.080 0.000 0.839 68 D CB 0.147 40.999 40.800 0.088 0.000 0.948 68 D HN 0.554 nan 8.370 nan 0.000 0.460 69 A N 0.275 123.112 122.820 0.029 0.000 1.902 69 A HA -0.181 4.129 4.320 -0.016 0.000 0.217 69 A C 2.327 179.906 177.584 -0.008 0.000 1.181 69 A CA 2.088 54.133 52.037 0.013 0.000 0.623 69 A CB -0.743 18.260 19.000 0.005 0.000 0.818 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 S N -0.554 115.131 115.700 -0.025 0.000 2.382 70 S HA -0.104 4.357 4.470 -0.016 0.000 0.228 70 S C 1.886 176.430 174.600 -0.095 0.000 1.027 70 S CA 1.383 59.543 58.200 -0.067 0.000 0.991 70 S CB -0.510 62.643 63.200 -0.078 0.000 0.823 70 S HN 0.488 nan 8.310 nan 0.000 0.469 71 I N 1.347 121.882 120.570 -0.058 0.000 2.202 71 I HA -0.140 4.021 4.170 -0.016 0.000 0.242 71 I C 2.171 178.291 176.117 0.005 0.000 1.091 71 I CA 1.314 62.571 61.300 -0.072 0.000 1.368 71 I CB -0.403 37.612 38.000 0.025 0.000 1.058 71 I HN 0.234 nan 8.210 nan 0.000 0.410 72 D N 0.442 120.881 120.400 0.064 0.000 2.117 72 D HA -0.149 4.481 4.640 -0.016 0.000 0.197 72 D C 2.227 178.565 176.300 0.064 0.000 0.987 72 D CA 1.584 55.647 54.000 0.106 0.000 0.829 72 D CB -0.324 40.521 40.800 0.074 0.000 0.961 72 D HN 0.260 nan 8.370 nan 0.000 0.460 73 T N 1.139 115.692 114.554 -0.003 0.000 2.777 73 T HA -0.130 4.210 4.350 -0.016 0.000 0.266 73 T C 1.833 176.489 174.700 -0.073 0.000 1.040 73 T CA 0.770 62.853 62.100 -0.030 0.000 1.141 73 T CB -0.127 68.712 68.868 -0.049 0.000 0.868 73 T HN 0.103 nan 8.240 nan 0.000 0.444 74 M N 0.426 119.929 119.600 -0.162 0.000 2.080 74 M HA -0.086 4.384 4.480 -0.016 0.000 0.260 74 M C 1.703 177.848 176.300 -0.257 0.000 1.068 74 M CA 1.836 56.968 55.300 -0.281 0.000 1.109 74 M CB -0.763 31.566 32.600 -0.452 0.000 1.342 74 M HN 0.221 nan 8.290 nan 0.000 0.405 75 F N 0.546 120.446 119.950 -0.084 0.000 2.234 75 F HA -0.017 4.500 4.527 -0.017 0.000 0.299 75 F C 2.674 178.453 175.800 -0.035 0.000 1.087 75 F CA 1.257 59.221 58.000 -0.060 0.000 1.340 75 F CB -1.303 37.692 39.000 -0.009 0.000 1.031 75 F HN 0.261 nan 8.300 nan 0.000 0.500 76 A N -0.287 122.618 122.820 0.141 0.000 1.933 76 A HA -0.148 4.162 4.320 -0.016 0.000 0.218 76 A C 2.235 179.842 177.584 0.038 0.000 1.175 76 A CA 1.561 53.648 52.037 0.083 0.000 0.628 76 A CB -0.456 18.575 19.000 0.052 0.000 0.814 76 A HN 0.221 nan 8.150 nan 0.000 0.444 77 E N -0.478 119.717 120.200 -0.010 0.000 2.072 77 E HA -0.144 4.197 4.350 -0.016 0.000 0.191 77 E C 1.989 178.550 176.600 -0.066 0.000 0.985 77 E CA 1.062 57.434 56.400 -0.047 0.000 0.801 77 E CB -0.592 29.056 29.700 -0.087 0.000 0.750 77 E HN 0.511 nan 8.360 nan 0.000 0.452 78 L N 0.865 122.036 121.223 -0.087 0.000 2.083 78 L HA -0.045 4.285 4.340 -0.016 0.000 0.209 78 L C 2.122 178.980 176.870 -0.021 0.000 1.083 78 L CA 2.126 56.882 54.840 -0.140 0.000 0.752 78 L CB -0.849 41.109 42.059 -0.168 0.000 0.899 78 L HN 0.152 nan 8.230 nan 0.000 0.433 79 G N -0.995 107.848 108.800 0.072 0.000 2.470 79 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.220 79 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.220 79 G C 1.619 176.576 174.900 0.094 0.000 1.121 79 G CA 0.713 45.887 45.100 0.123 0.000 0.766 79 G HN 0.441 nan 8.290 nan 0.000 0.553 80 K N -0.488 119.939 120.400 0.045 0.000 2.288 80 K HA 0.107 4.417 4.320 -0.016 0.000 0.201 80 K C 2.156 178.786 176.600 0.049 0.000 1.048 80 K CA 0.865 57.175 56.287 0.037 0.000 0.956 80 K CB 0.140 32.644 32.500 0.008 0.000 0.746 80 K HN 0.278 nan 8.250 nan 0.000 0.461 81 V N -1.041 118.896 119.914 0.038 0.000 3.307 81 V HA 0.106 4.216 4.120 -0.016 0.000 0.244 81 V C -0.842 175.433 176.094 0.302 0.000 1.196 81 V CA 0.016 62.361 62.300 0.074 0.000 1.132 81 V CB 0.426 32.197 31.823 -0.087 0.000 0.875 81 V HN 0.246 nan 8.190 nan 0.000 0.468 82 W N 2.286 123.599 121.300 0.023 0.000 2.416 82 W HA 0.517 5.167 4.660 -0.017 0.000 0.294 82 W C -1.905 174.673 176.519 0.098 0.000 0.966 82 W CA -2.803 54.574 57.345 0.054 0.000 1.686 82 W CB 0.381 29.848 29.460 0.011 0.000 1.612 82 W HN 0.197 nan 8.180 nan 0.000 0.420 83 P HA -0.143 nan 4.420 nan 0.000 0.219 83 P C 0.073 177.513 177.300 0.233 0.000 1.146 83 P CA 1.563 64.787 63.100 0.206 0.000 0.808 83 P CB 0.914 32.695 31.700 0.136 0.000 0.779 84 K N -0.758 119.792 120.400 0.250 0.000 2.502 84 K HA 0.536 4.846 4.320 -0.016 0.000 0.257 84 K C -0.525 176.249 176.600 0.291 0.000 0.938 84 K CA -0.740 55.681 56.287 0.223 0.000 0.819 84 K CB 2.438 34.980 32.500 0.071 0.000 1.333 84 K HN -0.027 nan 8.250 nan 0.000 0.434 85 F N -1.524 118.419 119.950 -0.011 0.000 2.923 85 F HA 0.473 4.990 4.527 -0.017 0.000 0.323 85 F C -0.642 175.114 175.800 -0.073 0.000 1.189 85 F CA -0.930 57.010 58.000 -0.101 0.000 0.930 85 F CB 1.214 40.230 39.000 0.026 0.000 1.414 85 F HN 0.322 nan 8.300 nan 0.000 0.496 86 D N 0.411 120.742 120.400 -0.114 0.000 2.501 86 D HA 0.450 5.080 4.640 -0.016 0.000 0.226 86 D C 0.413 176.618 176.300 -0.158 0.000 1.198 86 D CA 0.640 54.528 54.000 -0.187 0.000 0.830 86 D CB 0.890 41.622 40.800 -0.114 0.000 1.014 86 D HN 1.071 nan 8.370 nan 0.000 0.496 87 G N 1.408 110.098 108.800 -0.184 0.000 2.371 87 G HA2 0.160 4.110 3.960 -0.016 0.000 0.663 87 G HA3 0.160 4.110 3.960 -0.016 0.000 0.663 87 G C -1.246 173.902 174.900 0.413 0.000 1.311 87 G CA -0.961 44.118 45.100 -0.034 0.000 0.985 87 G HN 0.163 nan 8.290 nan 0.000 0.566 88 F N -2.098 118.024 119.950 0.287 0.000 2.645 88 F HA 0.828 5.346 4.527 -0.016 0.000 0.310 88 F C -0.650 175.313 175.800 0.271 0.000 1.102 88 F CA -1.577 56.627 58.000 0.339 0.000 0.952 88 F CB 1.732 41.004 39.000 0.453 0.000 1.326 88 F HN 0.518 nan 8.300 nan 0.000 0.456 89 V N 2.079 122.287 119.914 0.491 0.000 2.370 89 V HA 0.244 4.354 4.120 -0.016 0.000 0.283 89 V C -0.615 175.763 176.094 0.473 0.000 1.023 89 V CA -0.461 62.049 62.300 0.350 0.000 0.857 89 V CB 0.951 32.895 31.823 0.201 0.000 0.985 89 V HN 0.905 nan 8.190 nan 0.000 0.443 90 H N 4.148 123.426 119.070 0.348 0.000 2.690 90 H HA 0.384 4.930 4.556 -0.017 0.000 0.289 90 H C -0.457 174.918 175.328 0.079 0.000 1.089 90 H CA -0.012 56.199 56.048 0.272 0.000 1.299 90 H CB 1.397 31.347 29.762 0.314 0.000 1.405 90 H HN 0.602 nan 8.280 nan 0.000 0.463 91 S N 7.236 122.854 115.700 -0.135 0.000 2.128 91 S HA 0.389 4.849 4.470 -0.016 0.000 0.157 91 S C -0.789 173.708 174.600 -0.172 0.000 1.650 91 S CA -0.550 57.587 58.200 -0.105 0.000 1.269 91 S CB -0.692 62.513 63.200 0.009 0.000 1.227 91 S HN 0.615 nan 8.310 nan 0.000 0.405 92 I N 1.733 122.090 120.570 -0.354 0.000 2.569 92 I HA 0.693 4.853 4.170 -0.016 0.000 0.290 92 I C 0.175 176.221 176.117 -0.120 0.000 1.088 92 I CA -0.681 60.469 61.300 -0.250 0.000 1.047 92 I CB 2.387 40.168 38.000 -0.365 0.000 1.237 92 I HN 0.520 nan 8.210 nan 0.000 0.421 93 G N 4.749 113.549 108.800 0.001 0.000 2.718 93 G HA2 0.761 4.711 3.960 -0.016 0.000 0.295 93 G HA3 0.761 4.711 3.960 -0.016 0.000 0.295 93 G C -2.130 172.868 174.900 0.164 0.000 1.421 93 G CA -0.438 44.699 45.100 0.061 0.000 0.902 93 G HN 0.370 nan 8.290 nan 0.000 0.501 94 F N 0.411 120.339 119.950 -0.037 0.000 2.690 94 F HA 0.730 5.247 4.527 -0.016 0.000 0.311 94 F C -1.109 174.665 175.800 -0.043 0.000 1.111 94 F CA -0.202 57.777 58.000 -0.036 0.000 1.003 94 F CB 1.710 40.702 39.000 -0.015 0.000 1.283 94 F HN 1.204 nan 8.300 nan 0.000 0.442 95 A N 4.822 126.943 122.820 -1.164 0.000 2.566 95 A HA 0.792 5.102 4.320 -0.016 0.000 0.297 95 A C -3.171 173.739 177.584 -1.124 0.000 1.059 95 A CA -1.622 49.903 52.037 -0.853 0.000 0.691 95 A CB 1.570 20.312 19.000 -0.429 0.000 1.282 95 A HN 0.383 nan 8.150 nan 0.000 0.401 96 P HA 0.184 nan 4.420 nan 0.000 0.266 96 P C 1.316 178.476 177.300 -0.233 0.000 1.195 96 P CA 0.733 63.644 63.100 -0.315 0.000 0.768 96 P CB 0.795 32.450 31.700 -0.075 0.000 0.838 97 G N 2.960 111.679 108.800 -0.135 0.000 2.475 97 G HA2 -0.281 3.669 3.960 -0.016 0.000 0.220 97 G HA3 -0.281 3.669 3.960 -0.016 0.000 0.220 97 G C 0.985 175.854 174.900 -0.052 0.000 1.125 97 G CA 0.753 45.803 45.100 -0.083 0.000 0.755 97 G HN 0.629 nan 8.290 nan 0.000 0.565 98 D N 0.035 120.415 120.400 -0.034 0.000 2.309 98 D HA -0.111 4.519 4.640 -0.016 0.000 0.212 98 D C 1.882 178.172 176.300 -0.016 0.000 0.968 98 D CA 0.635 54.626 54.000 -0.015 0.000 0.882 98 D CB -0.246 40.550 40.800 -0.005 0.000 0.918 98 D HN 0.252 nan 8.370 nan 0.000 0.503 99 Q N 0.230 120.007 119.800 -0.038 0.000 2.230 99 Q HA 0.094 4.424 4.340 -0.016 0.000 0.202 99 Q C 1.864 177.863 176.000 -0.002 0.000 0.963 99 Q CA 0.405 56.196 55.803 -0.020 0.000 0.866 99 Q CB 0.107 28.814 28.738 -0.050 0.000 0.931 99 Q HN 0.470 nan 8.270 nan 0.000 0.452 100 L N 0.874 122.081 121.223 -0.026 0.000 2.851 100 L HA 0.283 4.613 4.340 -0.016 0.000 0.237 100 L C 0.030 176.920 176.870 0.034 0.000 1.257 100 L CA -0.157 54.681 54.840 -0.003 0.000 1.061 100 L CB 0.175 42.209 42.059 -0.041 0.000 1.372 100 L HN -0.125 nan 8.230 nan 0.000 0.493 101 D N 0.619 121.042 120.400 0.039 0.000 2.763 101 D HA 0.478 5.109 4.640 -0.016 0.000 0.235 101 D C 0.167 176.497 176.300 0.050 0.000 1.334 101 D CA 0.587 54.614 54.000 0.045 0.000 0.950 101 D CB 2.375 43.193 40.800 0.029 0.000 1.433 101 D HN 0.233 nan 8.370 nan 0.000 0.580 102 G N 3.453 112.289 108.800 0.060 0.000 2.698 102 G HA2 -0.179 3.772 3.960 -0.016 0.000 0.225 102 G HA3 -0.179 3.772 3.960 -0.016 0.000 0.225 102 G C -0.230 174.718 174.900 0.081 0.000 1.345 102 G CA -0.319 44.816 45.100 0.059 0.000 0.871 102 G HN 0.608 nan 8.290 nan 0.000 0.540 103 D N -0.160 120.281 120.400 0.069 0.000 2.581 103 D HA -0.009 4.622 4.640 -0.016 0.000 0.238 103 D C 1.351 177.713 176.300 0.104 0.000 1.145 103 D CA 0.747 54.798 54.000 0.085 0.000 0.866 103 D CB 0.285 41.115 40.800 0.050 0.000 1.151 103 D HN 0.576 nan 8.370 nan 0.000 0.500 104 Y N 4.109 124.435 120.300 0.044 0.000 2.128 104 Y HA -0.277 4.264 4.550 -0.015 0.000 0.284 104 Y C 1.919 177.848 175.900 0.048 0.000 1.154 104 Y CA 1.633 59.764 58.100 0.051 0.000 1.149 104 Y CB -0.051 38.448 38.460 0.065 0.000 0.976 104 Y HN 0.322 nan 8.280 nan 0.000 0.505 105 V N 1.234 121.004 119.914 -0.240 0.000 2.407 105 V HA -0.315 3.795 4.120 -0.016 0.000 0.248 105 V C 1.912 177.872 176.094 -0.223 0.000 1.055 105 V CA 2.126 64.232 62.300 -0.323 0.000 1.049 105 V CB -0.716 31.055 31.823 -0.088 0.000 0.662 105 V HN 0.492 nan 8.190 nan 0.000 0.455 106 N N 0.360 118.990 118.700 -0.117 0.000 2.216 106 N HA -0.013 4.717 4.740 -0.016 0.000 0.183 106 N C 1.826 177.287 175.510 -0.081 0.000 1.017 106 N CA 1.486 54.491 53.050 -0.076 0.000 0.861 106 N CB -0.341 38.127 38.487 -0.031 0.000 0.986 106 N HN 0.482 nan 8.380 nan 0.000 0.428 107 A N 0.610 123.380 122.820 -0.083 0.000 1.930 107 A HA 0.043 4.354 4.320 -0.016 0.000 0.215 107 A C 1.172 178.713 177.584 -0.072 0.000 1.176 107 A CA 0.209 52.215 52.037 -0.052 0.000 0.632 107 A CB -0.426 18.575 19.000 0.001 0.000 0.819 107 A HN 0.100 nan 8.150 nan 0.000 0.445 108 V N 1.731 121.544 119.914 -0.168 0.000 2.740 108 V HA 0.429 4.539 4.120 -0.016 0.000 0.303 108 V C 0.491 176.546 176.094 -0.065 0.000 1.054 108 V CA 0.847 63.080 62.300 -0.112 0.000 1.106 108 V CB 1.075 32.745 31.823 -0.255 0.000 0.957 108 V HN 0.706 nan 8.190 nan 0.000 0.486 109 T N 3.133 117.694 114.554 0.011 0.000 2.901 109 T HA 0.420 4.760 4.350 -0.016 0.000 0.293 109 T C 0.774 175.502 174.700 0.046 0.000 1.084 109 T CA -0.524 61.580 62.100 0.006 0.000 1.008 109 T CB 1.544 70.419 68.868 0.012 0.000 1.170 109 T HN 0.615 nan 8.240 nan 0.000 0.509 110 R N 0.075 120.576 120.500 0.002 0.000 2.081 110 R HA -0.120 4.210 4.340 -0.016 0.000 0.235 110 R C 1.996 178.352 176.300 0.094 0.000 1.131 110 R CA 1.801 57.898 56.100 -0.004 0.000 0.960 110 R CB -0.272 30.001 30.300 -0.045 0.000 0.856 110 R HN 0.770 nan 8.270 nan 0.000 0.436 111 E N -0.574 119.673 120.200 0.079 0.000 2.072 111 E HA -0.056 4.284 4.350 -0.016 0.000 0.191 111 E C 1.723 178.402 176.600 0.131 0.000 0.985 111 E CA 1.568 58.027 56.400 0.097 0.000 0.801 111 E CB -0.467 29.273 29.700 0.066 0.000 0.750 111 E HN 0.466 nan 8.360 nan 0.000 0.452 112 G N -0.288 108.584 108.800 0.121 0.000 2.418 112 G HA2 -0.276 3.674 3.960 -0.016 0.000 0.217 112 G HA3 -0.276 3.674 3.960 -0.016 0.000 0.217 112 G C 1.601 176.604 174.900 0.171 0.000 1.158 112 G CA 0.674 45.837 45.100 0.105 0.000 0.771 112 G HN 0.393 nan 8.290 nan 0.000 0.545 113 F N 1.427 121.423 119.950 0.076 0.000 2.102 113 F HA -0.011 4.506 4.527 -0.016 0.000 0.298 113 F C 2.623 178.532 175.800 0.182 0.000 1.105 113 F CA 2.093 60.181 58.000 0.148 0.000 1.239 113 F CB -0.013 39.034 39.000 0.078 0.000 0.991 113 F HN 0.139 nan 8.300 nan 0.000 0.474 114 K N 0.686 121.343 120.400 0.428 0.000 2.057 114 K HA -0.179 4.131 4.320 -0.016 0.000 0.207 114 K C 2.036 178.745 176.600 0.181 0.000 1.049 114 K CA 2.148 58.604 56.287 0.282 0.000 0.931 114 K CB -0.362 32.262 32.500 0.206 0.000 0.714 114 K HN 0.430 nan 8.250 nan 0.000 0.440 115 I N 0.832 121.500 120.570 0.164 0.000 2.252 115 I HA -0.217 3.943 4.170 -0.016 0.000 0.245 115 I C 2.477 178.679 176.117 0.142 0.000 1.102 115 I CA 1.025 62.423 61.300 0.165 0.000 1.385 115 I CB -0.332 37.780 38.000 0.187 0.000 1.064 115 I HN 0.281 nan 8.210 nan 0.000 0.414 116 A N 0.389 123.247 122.820 0.065 0.000 1.877 116 A HA -0.266 4.044 4.320 -0.016 0.000 0.216 116 A C 2.072 179.617 177.584 -0.065 0.000 1.186 116 A CA 1.932 53.941 52.037 -0.047 0.000 0.620 116 A CB -0.993 17.918 19.000 -0.147 0.000 0.822 116 A HN 0.419 nan 8.150 nan 0.000 0.443 117 H N -0.954 118.033 119.070 -0.138 0.000 2.389 117 H HA -0.049 4.498 4.556 -0.016 0.000 0.299 117 H C 1.938 177.304 175.328 0.064 0.000 1.081 117 H CA 1.535 57.528 56.048 -0.092 0.000 1.345 117 H CB -0.198 29.441 29.762 -0.206 0.000 1.393 117 H HN 0.629 nan 8.280 nan 0.000 0.520 118 D N 0.103 120.631 120.400 0.214 0.000 2.084 118 D HA -0.131 4.499 4.640 -0.016 0.000 0.194 118 D C 1.879 178.336 176.300 0.261 0.000 0.990 118 D CA 1.183 55.325 54.000 0.236 0.000 0.826 118 D CB -0.028 40.875 40.800 0.172 0.000 0.971 118 D HN 0.135 nan 8.370 nan 0.000 0.453 119 I N 0.224 120.923 120.570 0.214 0.000 2.353 119 I HA -0.090 4.070 4.170 -0.016 0.000 0.248 119 I C 2.246 178.489 176.117 0.211 0.000 1.119 119 I CA 0.886 62.314 61.300 0.212 0.000 1.417 119 I CB -1.159 36.980 38.000 0.232 0.000 1.078 119 I HN 0.008 nan 8.210 nan 0.000 0.421 120 S N -0.356 115.438 115.700 0.155 0.000 2.478 120 S HA -0.017 4.444 4.470 -0.016 0.000 0.222 120 S C 2.003 176.706 174.600 0.171 0.000 1.008 120 S CA 1.040 59.321 58.200 0.135 0.000 0.928 120 S CB 0.307 63.516 63.200 0.016 0.000 0.781 120 S HN 0.473 nan 8.310 nan 0.000 0.518 121 S N -0.467 115.329 115.700 0.161 0.000 3.039 121 S HA 0.142 4.603 4.470 -0.016 0.000 0.251 121 S C 1.493 176.213 174.600 0.199 0.000 1.064 121 S CA -0.296 58.001 58.200 0.162 0.000 0.822 121 S CB -0.715 62.559 63.200 0.124 0.000 0.802 121 S HN 0.397 nan 8.310 nan 0.000 0.519 122 Y N 3.489 123.874 120.300 0.142 0.000 2.207 122 Y HA -0.124 4.416 4.550 -0.016 0.000 0.287 122 Y C 2.559 178.548 175.900 0.147 0.000 1.156 122 Y CA 2.198 60.375 58.100 0.129 0.000 1.182 122 Y CB -0.714 37.813 38.460 0.111 0.000 0.979 122 Y HN 0.493 nan 8.280 nan 0.000 0.521 123 S N -0.500 115.249 115.700 0.082 0.000 2.419 123 S HA -0.258 4.202 4.470 -0.016 0.000 0.235 123 S C 1.975 176.597 174.600 0.036 0.000 1.019 123 S CA 1.185 59.429 58.200 0.073 0.000 0.982 123 S CB -1.360 62.015 63.200 0.292 0.000 0.789 123 S HN 0.477 nan 8.310 nan 0.000 0.490 124 F N 2.140 121.921 119.950 -0.282 0.000 2.113 124 F HA 0.076 4.594 4.527 -0.015 0.000 0.297 124 F C 2.417 178.128 175.800 -0.147 0.000 1.103 124 F CA 1.052 58.794 58.000 -0.431 0.000 1.248 124 F CB -0.885 37.759 39.000 -0.592 0.000 0.999 124 F HN 0.187 nan 8.300 nan 0.000 0.475 125 V N 0.289 120.043 119.914 -0.267 0.000 2.871 125 V HA -0.024 4.086 4.120 -0.016 0.000 0.256 125 V C 2.359 178.254 176.094 -0.331 0.000 1.082 125 V CA 1.413 63.513 62.300 -0.333 0.000 1.105 125 V CB -0.759 30.924 31.823 -0.233 0.000 0.713 125 V HN 0.405 nan 8.190 nan 0.000 0.473 126 A N -0.187 122.325 122.820 -0.514 0.000 1.902 126 A HA -0.218 4.092 4.320 -0.016 0.000 0.217 126 A C 2.184 179.722 177.584 -0.077 0.000 1.181 126 A CA 2.306 54.135 52.037 -0.348 0.000 0.623 126 A CB -0.466 18.328 19.000 -0.344 0.000 0.818 126 A HN 0.547 nan 8.150 nan 0.000 0.443 127 M N -0.640 118.943 119.600 -0.029 0.000 2.132 127 M HA -0.112 4.358 4.480 -0.016 0.000 0.263 127 M C 2.531 178.868 176.300 0.062 0.000 1.065 127 M CA 1.344 56.679 55.300 0.058 0.000 1.122 127 M CB -0.412 32.075 32.600 -0.189 0.000 1.365 127 M HN 0.479 nan 8.290 nan 0.000 0.411 128 A N 0.529 123.410 122.820 0.102 0.000 1.902 128 A HA -0.163 4.148 4.320 -0.016 0.000 0.217 128 A C 2.136 179.691 177.584 -0.047 0.000 1.181 128 A CA 1.608 53.690 52.037 0.074 0.000 0.623 128 A CB -0.507 18.433 19.000 -0.100 0.000 0.818 128 A HN 0.392 nan 8.150 nan 0.000 0.443 129 K N -0.443 119.922 120.400 -0.057 0.000 2.032 129 K HA -0.123 4.187 4.320 -0.016 0.000 0.209 129 K C 2.286 178.855 176.600 -0.051 0.000 1.048 129 K CA 1.256 57.517 56.287 -0.043 0.000 0.927 129 K CB -0.326 32.168 32.500 -0.011 0.000 0.712 129 K HN 0.446 nan 8.250 nan 0.000 0.441 130 A N 0.832 123.628 122.820 -0.040 0.000 1.969 130 A HA -0.158 4.152 4.320 -0.016 0.000 0.218 130 A C 2.246 179.667 177.584 -0.271 0.000 1.169 130 A CA 1.647 53.656 52.037 -0.046 0.000 0.635 130 A CB -0.613 18.485 19.000 0.164 0.000 0.810 130 A HN 0.652 nan 8.150 nan 0.000 0.445 131 C N -2.695 116.305 119.300 -0.500 0.000 3.104 131 C HA 0.519 4.969 4.460 -0.016 0.000 0.284 131 C C 2.040 176.877 174.990 -0.255 0.000 1.326 131 C CA -0.130 58.539 59.018 -0.582 0.000 1.725 131 C CB -1.239 25.862 27.740 -1.065 0.000 2.156 131 C HN 0.601 nan 8.230 nan 0.000 0.638 132 R N 2.711 123.107 120.500 -0.174 0.000 2.119 132 R HA -0.181 4.149 4.340 -0.016 0.000 0.246 132 R C 2.297 178.528 176.300 -0.115 0.000 1.146 132 R CA 2.511 58.534 56.100 -0.129 0.000 0.962 132 R CB -0.203 30.042 30.300 -0.092 0.000 0.863 132 R HN 0.757 nan 8.270 nan 0.000 0.442 133 S N -0.793 114.855 115.700 -0.086 0.000 2.515 133 S HA -0.057 4.404 4.470 -0.016 0.000 0.231 133 S C 1.669 176.239 174.600 -0.049 0.000 0.987 133 S CA 0.743 58.908 58.200 -0.058 0.000 0.936 133 S CB 0.045 63.227 63.200 -0.031 0.000 0.766 133 S HN 0.338 nan 8.310 nan 0.000 0.528 134 M N 0.796 120.361 119.600 -0.058 0.000 2.502 134 M HA 0.358 4.828 4.480 -0.016 0.000 0.243 134 M C -0.261 175.954 176.300 -0.142 0.000 1.130 134 M CA 0.171 55.473 55.300 0.003 0.000 1.055 134 M CB 0.000 32.714 32.600 0.189 0.000 1.457 134 M HN 0.206 nan 8.290 nan 0.000 0.488 135 L N 1.484 122.550 121.223 -0.260 0.000 2.331 135 L HA 0.224 4.554 4.340 -0.016 0.000 0.278 135 L C 0.213 176.949 176.870 -0.223 0.000 1.106 135 L CA -0.554 54.063 54.840 -0.372 0.000 0.824 135 L CB 0.234 42.080 42.059 -0.356 0.000 1.142 135 L HN 0.140 nan 8.230 nan 0.000 0.443 136 N N 3.228 121.798 118.700 -0.217 0.000 2.467 136 N HA 0.279 5.009 4.740 -0.016 0.000 0.262 136 N C -2.347 173.083 175.510 -0.133 0.000 1.234 136 N CA -1.342 51.624 53.050 -0.140 0.000 0.952 136 N CB 0.625 39.038 38.487 -0.125 0.000 1.158 136 N HN 0.268 nan 8.380 nan 0.000 0.463 137 P HA 0.133 nan 4.420 nan 0.000 0.269 137 P C 0.643 177.886 177.300 -0.096 0.000 1.209 137 P CA 0.372 63.417 63.100 -0.092 0.000 0.776 137 P CB 0.468 32.126 31.700 -0.070 0.000 0.876 138 G N 0.684 109.426 108.800 -0.097 0.000 2.175 138 G HA2 -0.225 3.726 3.960 -0.016 0.000 0.244 138 G HA3 -0.225 3.726 3.960 -0.016 0.000 0.244 138 G C 0.467 175.298 174.900 -0.114 0.000 0.982 138 G CA -0.037 45.005 45.100 -0.096 0.000 0.641 138 G HN 0.581 nan 8.290 nan 0.000 0.527 139 S N 0.074 115.690 115.700 -0.140 0.000 2.600 139 S HA 0.700 5.160 4.470 -0.016 0.000 0.265 139 S C 0.490 174.994 174.600 -0.160 0.000 1.325 139 S CA 0.567 58.666 58.200 -0.168 0.000 1.002 139 S CB 1.477 64.537 63.200 -0.233 0.000 0.921 139 S HN 1.740 nan 8.310 nan 0.000 0.554 140 A N 2.005 124.728 122.820 -0.162 0.000 2.455 140 A HA 0.701 5.011 4.320 -0.016 0.000 0.300 140 A C -1.181 176.288 177.584 -0.193 0.000 1.040 140 A CA -0.697 51.247 52.037 -0.155 0.000 0.697 140 A CB 0.813 19.739 19.000 -0.122 0.000 1.265 140 A HN 0.694 nan 8.150 nan 0.000 0.407 141 L N 1.950 123.041 121.223 -0.219 0.000 2.334 141 L HA 0.785 5.115 4.340 -0.016 0.000 0.273 141 L C -0.876 175.977 176.870 -0.029 0.000 1.013 141 L CA -0.952 53.707 54.840 -0.303 0.000 0.816 141 L CB 1.741 43.503 42.059 -0.495 0.000 1.278 141 L HN 0.683 nan 8.230 nan 0.000 0.431 142 L N 1.498 122.747 121.223 0.043 0.000 2.455 142 L HA 0.697 5.027 4.340 -0.016 0.000 0.264 142 L C -0.537 176.320 176.870 -0.023 0.000 0.968 142 L CA 0.258 55.131 54.840 0.055 0.000 0.827 142 L CB 2.381 44.460 42.059 0.033 0.000 1.317 142 L HN 0.619 nan 8.230 nan 0.000 0.407 143 T N 3.859 118.276 114.554 -0.227 0.000 2.907 143 T HA 0.702 5.042 4.350 -0.016 0.000 0.290 143 T C -1.679 172.944 174.700 -0.129 0.000 1.066 143 T CA -0.612 61.282 62.100 -0.342 0.000 1.012 143 T CB 0.950 69.194 68.868 -1.040 0.000 1.184 143 T HN 0.434 nan 8.240 nan 0.000 0.522 144 L N 2.808 123.998 121.223 -0.055 0.000 2.333 144 L HA 0.615 4.945 4.340 -0.016 0.000 0.280 144 L C 0.333 177.214 176.870 0.019 0.000 1.004 144 L CA -0.340 54.497 54.840 -0.005 0.000 0.820 144 L CB 1.272 43.343 42.059 0.020 0.000 1.247 144 L HN 0.717 nan 8.230 nan 0.000 0.416 145 S N 2.756 118.475 115.700 0.031 0.000 2.801 145 S HA 0.778 5.238 4.470 -0.016 0.000 0.312 145 S C -1.607 173.092 174.600 0.164 0.000 1.112 145 S CA -0.236 58.010 58.200 0.076 0.000 0.943 145 S CB 1.794 65.006 63.200 0.020 0.000 1.269 145 S HN 0.440 nan 8.310 nan 0.000 0.558 146 Y N 0.170 120.471 120.300 0.003 0.000 2.609 146 Y HA 0.422 4.961 4.550 -0.018 0.000 0.336 146 Y C 0.113 175.990 175.900 -0.039 0.000 1.129 146 Y CA -0.941 57.132 58.100 -0.044 0.000 1.040 146 Y CB 0.944 39.330 38.460 -0.124 0.000 1.310 146 Y HN 0.520 nan 8.280 nan 0.000 0.460 147 L N 3.322 123.935 121.223 -1.015 0.000 2.263 147 L HA 0.039 4.370 4.340 -0.016 0.000 0.216 147 L C 1.906 178.486 176.870 -0.482 0.000 1.111 147 L CA 2.617 57.079 54.840 -0.631 0.000 0.773 147 L CB -0.912 40.803 42.059 -0.574 0.000 0.906 147 L HN 0.999 nan 8.230 nan 0.000 0.439 148 G N -1.320 107.102 108.800 -0.630 0.000 2.501 148 G HA2 -0.212 3.739 3.960 -0.016 0.000 0.220 148 G HA3 -0.212 3.739 3.960 -0.016 0.000 0.220 148 G C 1.553 176.487 174.900 0.058 0.000 1.114 148 G CA 0.650 45.668 45.100 -0.137 0.000 0.757 148 G HN 0.614 nan 8.290 nan 0.000 0.559 149 A N 0.537 123.378 122.820 0.035 0.000 2.014 149 A HA 0.108 4.418 4.320 -0.016 0.000 0.218 149 A C 2.118 179.723 177.584 0.034 0.000 1.163 149 A CA 1.591 53.665 52.037 0.062 0.000 0.652 149 A CB -0.098 18.937 19.000 0.058 0.000 0.808 149 A HN 0.461 nan 8.150 nan 0.000 0.449 150 E N -0.919 119.284 120.200 0.005 0.000 2.251 150 E HA 0.081 4.421 4.350 -0.016 0.000 0.194 150 E C 0.219 176.821 176.600 0.003 0.000 0.964 150 E CA 0.167 56.575 56.400 0.014 0.000 0.868 150 E CB 0.273 29.989 29.700 0.026 0.000 0.828 150 E HN 0.430 nan 8.360 nan 0.000 0.481 151 R N 0.295 120.786 120.500 -0.014 0.000 2.795 151 R HA 0.624 4.954 4.340 -0.016 0.000 0.275 151 R C -0.995 175.307 176.300 0.003 0.000 0.981 151 R CA -0.850 55.247 56.100 -0.006 0.000 0.917 151 R CB 1.615 31.910 30.300 -0.008 0.000 1.202 151 R HN -0.073 nan 8.270 nan 0.000 0.469 152 A N 2.849 125.675 122.820 0.010 0.000 2.404 152 A HA 0.423 4.733 4.320 -0.016 0.000 0.273 152 A C -0.021 177.586 177.584 0.039 0.000 1.144 152 A CA -0.128 51.918 52.037 0.016 0.000 0.806 152 A CB -0.098 18.907 19.000 0.007 0.000 1.080 152 A HN 0.588 nan 8.150 nan 0.000 0.509 153 I N 4.145 124.759 120.570 0.073 0.000 2.465 153 I HA 0.299 4.460 4.170 -0.016 0.000 0.291 153 I C -2.215 173.979 176.117 0.128 0.000 1.014 153 I CA -2.281 59.076 61.300 0.096 0.000 1.093 153 I CB 2.291 40.353 38.000 0.103 0.000 1.267 153 I HN 0.440 nan 8.210 nan 0.000 0.431 154 P HA 0.087 nan 4.420 nan 0.000 0.264 154 P C 0.020 177.406 177.300 0.143 0.000 1.183 154 P CA 0.401 63.563 63.100 0.104 0.000 0.763 154 P CB 0.284 32.023 31.700 0.066 0.000 0.807 155 N N 0.105 118.891 118.700 0.144 0.000 2.885 155 N HA -0.313 4.417 4.740 -0.016 0.000 0.215 155 N C 1.051 176.672 175.510 0.185 0.000 0.893 155 N CA 1.768 54.907 53.050 0.148 0.000 1.147 155 N CB -1.904 36.660 38.487 0.128 0.000 0.967 155 N HN 0.555 nan 8.380 nan 0.000 0.601 156 Y N 2.359 122.708 120.300 0.081 0.000 2.274 156 Y HA -0.237 4.305 4.550 -0.013 0.000 0.290 156 Y C 1.505 177.439 175.900 0.057 0.000 1.145 156 Y CA 2.078 60.224 58.100 0.076 0.000 1.203 156 Y CB 0.097 38.635 38.460 0.130 0.000 0.984 156 Y HN 0.156 nan 8.280 nan 0.000 0.533 157 N N -0.731 118.038 118.700 0.114 0.000 1.150 157 N HA -0.390 4.340 4.740 -0.016 0.000 0.130 157 N C 1.066 176.549 175.510 -0.045 0.000 0.650 157 N CA 1.790 54.885 53.050 0.075 0.000 0.910 157 N CB -1.434 37.209 38.487 0.259 0.000 1.255 157 N HN 0.267 nan 8.380 nan 0.000 0.537 158 V N 1.115 121.098 119.914 0.115 0.000 2.720 158 V HA -0.156 3.954 4.120 -0.016 0.000 0.256 158 V C 2.304 178.290 176.094 -0.179 0.000 1.082 158 V CA 1.732 64.084 62.300 0.087 0.000 1.101 158 V CB -0.381 31.561 31.823 0.198 0.000 0.693 158 V HN 0.352 nan 8.190 nan 0.000 0.479 159 M N -0.093 119.281 119.600 -0.378 0.000 2.279 159 M HA -0.062 4.409 4.480 -0.016 0.000 0.264 159 M C 2.202 178.298 176.300 -0.340 0.000 1.062 159 M CA 1.678 56.638 55.300 -0.567 0.000 1.099 159 M CB -1.741 30.178 32.600 -1.136 0.000 1.394 159 M HN 0.477 nan 8.290 nan 0.000 0.426 160 G N 0.015 108.727 108.800 -0.146 0.000 2.418 160 G HA2 -0.171 3.780 3.960 -0.016 0.000 0.217 160 G HA3 -0.171 3.780 3.960 -0.016 0.000 0.217 160 G C 1.472 176.391 174.900 0.032 0.000 1.158 160 G CA 0.532 45.742 45.100 0.184 0.000 0.771 160 G HN 0.346 nan 8.290 nan 0.000 0.545 161 L N 1.191 122.383 121.223 -0.051 0.000 2.093 161 L HA 0.129 4.460 4.340 -0.016 0.000 0.208 161 L C 3.249 180.008 176.870 -0.185 0.000 1.085 161 L CA 1.651 56.487 54.840 -0.007 0.000 0.755 161 L CB -0.630 41.517 42.059 0.147 0.000 0.904 161 L HN 0.264 nan 8.230 nan 0.000 0.435 162 A N -0.965 121.542 122.820 -0.522 0.000 1.930 162 A HA -0.156 4.154 4.320 -0.016 0.000 0.217 162 A C 2.271 179.723 177.584 -0.220 0.000 1.175 162 A CA 1.300 52.905 52.037 -0.720 0.000 0.627 162 A CB -0.305 18.299 19.000 -0.660 0.000 0.815 162 A HN 0.203 nan 8.150 nan 0.000 0.443 163 K N -0.014 120.343 120.400 -0.072 0.000 2.148 163 K HA 0.045 4.355 4.320 -0.016 0.000 0.204 163 K C 2.163 178.792 176.600 0.047 0.000 1.050 163 K CA 1.170 57.484 56.287 0.044 0.000 0.942 163 K CB -0.681 31.919 32.500 0.167 0.000 0.724 163 K HN 0.455 nan 8.250 nan 0.000 0.446 164 A N 0.858 123.704 122.820 0.045 0.000 1.898 164 A HA -0.142 4.168 4.320 -0.016 0.000 0.216 164 A C 2.424 180.061 177.584 0.088 0.000 1.181 164 A CA 2.074 54.153 52.037 0.070 0.000 0.620 164 A CB -0.613 18.435 19.000 0.079 0.000 0.819 164 A HN 0.309 nan 8.150 nan 0.000 0.442 165 S N -0.687 115.064 115.700 0.085 0.000 2.368 165 S HA -0.148 4.312 4.470 -0.016 0.000 0.225 165 S C 1.945 176.615 174.600 0.118 0.000 1.030 165 S CA 1.538 59.814 58.200 0.125 0.000 0.999 165 S CB -0.457 62.850 63.200 0.177 0.000 0.844 165 S HN 0.482 nan 8.310 nan 0.000 0.459 166 L N 1.904 123.177 121.223 0.084 0.000 2.046 166 L HA -0.005 4.325 4.340 -0.016 0.000 0.208 166 L C 2.238 179.171 176.870 0.105 0.000 1.077 166 L CA 2.062 56.958 54.840 0.094 0.000 0.747 166 L CB -0.835 41.252 42.059 0.047 0.000 0.896 166 L HN 0.357 nan 8.230 nan 0.000 0.432 167 E N -0.500 119.751 120.200 0.084 0.000 2.110 167 E HA -0.194 4.147 4.350 -0.016 0.000 0.193 167 E C 2.145 178.820 176.600 0.124 0.000 0.988 167 E CA 1.019 57.468 56.400 0.082 0.000 0.804 167 E CB -0.279 29.454 29.700 0.057 0.000 0.745 167 E HN 0.664 nan 8.360 nan 0.000 0.458 168 A N 1.749 124.662 122.820 0.154 0.000 1.930 168 A HA -0.211 4.099 4.320 -0.016 0.000 0.217 168 A C 1.993 179.760 177.584 0.305 0.000 1.175 168 A CA 1.375 53.552 52.037 0.233 0.000 0.627 168 A CB -0.485 18.658 19.000 0.238 0.000 0.815 168 A HN 0.124 nan 8.150 nan 0.000 0.443 169 N N 0.439 119.280 118.700 0.235 0.000 2.104 169 N HA -0.142 4.589 4.740 -0.016 0.000 0.190 169 N C 1.632 177.289 175.510 0.244 0.000 1.024 169 N CA 1.725 54.918 53.050 0.237 0.000 0.853 169 N CB -0.498 38.129 38.487 0.233 0.000 1.008 169 N HN 0.185 nan 8.380 nan 0.000 0.424 170 V N 1.319 121.380 119.914 0.245 0.000 2.282 170 V HA -0.235 3.875 4.120 -0.016 0.000 0.249 170 V C 2.448 178.615 176.094 0.120 0.000 1.057 170 V CA 1.748 64.180 62.300 0.220 0.000 1.032 170 V CB -0.377 31.544 31.823 0.162 0.000 0.645 170 V HN 0.357 nan 8.190 nan 0.000 0.447 171 R N -1.577 118.983 120.500 0.100 0.000 2.075 171 R HA -0.129 4.201 4.340 -0.016 0.000 0.232 171 R C 2.320 178.581 176.300 -0.065 0.000 1.126 171 R CA 1.762 57.858 56.100 -0.006 0.000 0.963 171 R CB -0.439 29.824 30.300 -0.060 0.000 0.858 171 R HN 0.509 nan 8.270 nan 0.000 0.435 172 Y N 0.501 120.816 120.300 0.025 0.000 2.242 172 Y HA -0.115 4.425 4.550 -0.017 0.000 0.291 172 Y C 2.412 178.304 175.900 -0.013 0.000 1.137 172 Y CA 1.313 59.420 58.100 0.012 0.000 1.181 172 Y CB -0.111 38.364 38.460 0.025 0.000 0.989 172 Y HN -0.018 nan 8.280 nan 0.000 0.527 173 M N -0.972 118.695 119.600 0.112 0.000 2.099 173 M HA -0.202 4.268 4.480 -0.016 0.000 0.262 173 M C 2.523 178.801 176.300 -0.036 0.000 1.067 173 M CA 1.667 56.965 55.300 -0.005 0.000 1.124 173 M CB -0.407 32.134 32.600 -0.099 0.000 1.353 173 M HN 0.298 nan 8.290 nan 0.000 0.410 174 A N 0.315 123.119 122.820 -0.027 0.000 1.902 174 A HA -0.211 4.099 4.320 -0.016 0.000 0.217 174 A C 1.918 179.470 177.584 -0.053 0.000 1.181 174 A CA 2.045 54.054 52.037 -0.047 0.000 0.623 174 A CB -1.164 17.814 19.000 -0.036 0.000 0.818 174 A HN 0.632 nan 8.150 nan 0.000 0.443 175 N N -0.165 118.500 118.700 -0.058 0.000 2.188 175 N HA -0.097 4.633 4.740 -0.016 0.000 0.184 175 N C 1.891 177.378 175.510 -0.038 0.000 1.018 175 N CA 1.120 54.131 53.050 -0.064 0.000 0.858 175 N CB -0.133 38.289 38.487 -0.109 0.000 0.989 175 N HN 0.415 nan 8.380 nan 0.000 0.426 176 A N 0.787 123.596 122.820 -0.018 0.000 1.930 176 A HA 0.017 4.327 4.320 -0.016 0.000 0.215 176 A C 1.972 179.536 177.584 -0.034 0.000 1.176 176 A CA 0.860 52.891 52.037 -0.010 0.000 0.632 176 A CB -0.169 18.838 19.000 0.012 0.000 0.819 176 A HN 0.307 nan 8.150 nan 0.000 0.445 177 M N -0.649 118.920 119.600 -0.053 0.000 2.441 177 M HA 0.129 4.599 4.480 -0.016 0.000 0.244 177 M C 1.999 178.256 176.300 -0.072 0.000 1.122 177 M CA 0.541 55.799 55.300 -0.071 0.000 1.041 177 M CB 0.116 32.657 32.600 -0.099 0.000 1.438 177 M HN 0.431 nan 8.290 nan 0.000 0.484 178 G N 2.238 111.000 108.800 -0.064 0.000 2.440 178 G HA2 -0.152 3.799 3.960 -0.016 0.000 0.218 178 G HA3 -0.152 3.799 3.960 -0.016 0.000 0.218 178 G C -0.954 173.912 174.900 -0.057 0.000 1.154 178 G CA 0.647 45.710 45.100 -0.063 0.000 0.767 178 G HN 0.336 nan 8.290 nan 0.000 0.552 179 P HA -0.063 nan 4.420 nan 0.000 0.219 179 P C 1.502 178.774 177.300 -0.047 0.000 1.146 179 P CA 1.354 64.429 63.100 -0.043 0.000 0.808 179 P CB 0.000 31.680 31.700 -0.035 0.000 0.779 180 E N -0.905 119.263 120.200 -0.054 0.000 2.465 180 E HA 0.148 4.488 4.350 -0.016 0.000 0.191 180 E C 0.781 177.339 176.600 -0.070 0.000 1.053 180 E CA 0.516 56.881 56.400 -0.059 0.000 0.869 180 E CB -0.754 28.909 29.700 -0.062 0.000 0.977 180 E HN 0.143 nan 8.360 nan 0.000 0.483 181 G N 0.510 109.267 108.800 -0.071 0.000 2.142 181 G HA2 -0.220 3.731 3.960 -0.016 0.000 0.225 181 G HA3 -0.220 3.731 3.960 -0.016 0.000 0.225 181 G C -0.100 174.742 174.900 -0.098 0.000 1.015 181 G CA 0.110 45.162 45.100 -0.079 0.000 0.716 181 G HN 0.204 nan 8.290 nan 0.000 0.508 182 V N 0.523 120.375 119.914 -0.104 0.000 2.495 182 V HA 0.670 4.780 4.120 -0.016 0.000 0.298 182 V C 0.611 176.635 176.094 -0.117 0.000 1.031 182 V CA -0.885 61.339 62.300 -0.128 0.000 0.871 182 V CB 1.664 33.398 31.823 -0.147 0.000 0.988 182 V HN 0.391 nan 8.190 nan 0.000 0.432 183 R N 2.602 123.029 120.500 -0.122 0.000 2.668 183 R HA 0.858 5.188 4.340 -0.016 0.000 0.279 183 R C -1.477 174.760 176.300 -0.104 0.000 0.976 183 R CA -0.710 55.327 56.100 -0.104 0.000 0.978 183 R CB 2.249 32.486 30.300 -0.105 0.000 1.133 183 R HN 0.511 nan 8.270 nan 0.000 0.484 184 V N 2.188 122.061 119.914 -0.068 0.000 2.623 184 V HA 0.406 4.516 4.120 -0.016 0.000 0.304 184 V C -0.814 175.294 176.094 0.022 0.000 1.054 184 V CA -0.876 61.411 62.300 -0.021 0.000 0.882 184 V CB 1.896 33.703 31.823 -0.027 0.000 1.002 184 V HN 0.877 nan 8.190 nan 0.000 0.424 185 N N 1.419 120.147 118.700 0.047 0.000 2.774 185 N HA 0.926 5.656 4.740 -0.016 0.000 0.264 185 N C -0.979 174.545 175.510 0.024 0.000 1.415 185 N CA -0.550 52.517 53.050 0.028 0.000 0.815 185 N CB 2.239 40.723 38.487 -0.005 0.000 1.514 185 N HN 0.929 nan 8.380 nan 0.000 0.523 186 A N 0.217 123.034 122.820 -0.005 0.000 2.515 186 A HA 0.769 5.079 4.320 -0.016 0.000 0.296 186 A C -1.478 176.085 177.584 -0.035 0.000 1.094 186 A CA -0.444 51.570 52.037 -0.039 0.000 0.718 186 A CB 0.893 19.860 19.000 -0.054 0.000 1.307 186 A HN 0.573 nan 8.150 nan 0.000 0.408 187 I N 1.164 121.716 120.570 -0.030 0.000 2.378 187 I HA 0.337 4.497 4.170 -0.016 0.000 0.291 187 I C 0.321 176.415 176.117 -0.038 0.000 0.992 187 I CA -0.338 60.950 61.300 -0.021 0.000 1.154 187 I CB 2.097 40.111 38.000 0.022 0.000 1.315 187 I HN 0.542 nan 8.210 nan 0.000 0.448 188 S N 6.065 121.705 115.700 -0.101 0.000 2.415 188 S HA 0.629 5.090 4.470 -0.016 0.000 0.313 188 S C -0.044 174.574 174.600 0.030 0.000 1.067 188 S CA -0.575 57.576 58.200 -0.081 0.000 1.099 188 S CB 0.185 63.205 63.200 -0.300 0.000 0.991 188 S HN 0.634 nan 8.310 nan 0.000 0.491 189 A N 4.110 126.993 122.820 0.104 0.000 2.316 189 A HA 0.754 5.064 4.320 -0.016 0.000 0.284 189 A C 0.889 178.595 177.584 0.203 0.000 1.115 189 A CA -0.254 51.859 52.037 0.128 0.000 0.812 189 A CB 0.273 19.332 19.000 0.098 0.000 1.064 189 A HN 0.907 nan 8.150 nan 0.000 0.489 190 G N 0.525 109.416 108.800 0.153 0.000 2.621 190 G HA2 0.508 4.459 3.960 -0.016 0.000 0.271 190 G HA3 0.508 4.459 3.960 -0.016 0.000 0.271 190 G C -2.497 172.473 174.900 0.118 0.000 1.236 190 G CA -1.165 44.022 45.100 0.146 0.000 0.958 190 G HN 0.593 nan 8.290 nan 0.000 0.512 191 P HA 0.257 nan 4.420 nan 0.000 0.267 191 P C -0.640 176.743 177.300 0.139 0.000 1.205 191 P CA 0.429 63.568 63.100 0.065 0.000 0.765 191 P CB 0.761 32.390 31.700 -0.120 0.000 0.828 192 I N 2.130 122.854 120.570 0.256 0.000 2.619 192 I HA 0.340 4.501 4.170 -0.016 0.000 0.292 192 I C 0.607 176.845 176.117 0.203 0.000 1.100 192 I CA -1.092 60.320 61.300 0.186 0.000 1.043 192 I CB 2.802 40.852 38.000 0.083 0.000 1.239 192 I HN 0.151 nan 8.210 nan 0.000 0.420 193 R N 4.152 124.768 120.500 0.193 0.000 2.345 193 R HA 0.277 4.607 4.340 -0.016 0.000 0.331 193 R C -0.370 175.907 176.300 -0.040 0.000 1.067 193 R CA 0.314 56.473 56.100 0.098 0.000 0.962 193 R CB 0.258 30.644 30.300 0.143 0.000 0.987 193 R HN 0.820 nan 8.270 nan 0.000 0.451 194 T N -0.068 114.389 114.554 -0.162 0.000 2.831 194 T HA 0.232 4.572 4.350 -0.016 0.000 0.287 194 T C 1.193 175.803 174.700 -0.150 0.000 1.070 194 T CA -1.150 60.876 62.100 -0.123 0.000 1.010 194 T CB 0.931 69.734 68.868 -0.110 0.000 1.264 194 T HN 0.197 nan 8.240 nan 0.000 0.532 195 L N 0.682 121.848 121.223 -0.096 0.000 1.989 195 L HA -0.038 4.292 4.340 -0.016 0.000 0.211 195 L C 3.134 179.940 176.870 -0.106 0.000 1.071 195 L CA 2.672 57.464 54.840 -0.080 0.000 0.749 195 L CB -1.782 40.252 42.059 -0.040 0.000 0.890 195 L HN 1.005 nan 8.230 nan 0.000 0.431 196 A N -0.412 122.346 122.820 -0.102 0.000 1.978 196 A HA -0.159 4.151 4.320 -0.016 0.000 0.220 196 A C 2.474 179.935 177.584 -0.206 0.000 1.170 196 A CA 1.691 53.666 52.037 -0.103 0.000 0.636 196 A CB -0.565 18.396 19.000 -0.065 0.000 0.810 196 A HN 0.465 nan 8.150 nan 0.000 0.448 197 A N 0.531 123.130 122.820 -0.369 0.000 1.978 197 A HA -0.118 4.192 4.320 -0.016 0.000 0.220 197 A C 2.416 179.644 177.584 -0.594 0.000 1.170 197 A CA 2.207 53.793 52.037 -0.751 0.000 0.636 197 A CB -1.033 17.105 19.000 -1.437 0.000 0.810 197 A HN 1.110 nan 8.150 nan 0.000 0.448 198 S N -0.602 114.894 115.700 -0.341 0.000 2.465 198 S HA 0.015 4.475 4.470 -0.016 0.000 0.241 198 S C 1.717 176.270 174.600 -0.078 0.000 1.000 198 S CA 1.167 59.276 58.200 -0.152 0.000 0.964 198 S CB -0.804 62.344 63.200 -0.086 0.000 0.763 198 S HN 0.685 nan 8.310 nan 0.000 0.512 199 G N 0.648 109.391 108.800 -0.095 0.000 2.712 199 G HA2 0.287 4.237 3.960 -0.016 0.000 0.212 199 G HA3 0.287 4.237 3.960 -0.016 0.000 0.212 199 G C 0.427 175.314 174.900 -0.021 0.000 1.142 199 G CA -0.267 44.804 45.100 -0.048 0.000 0.789 199 G HN 0.560 nan 8.290 nan 0.000 0.535 200 I N 1.342 121.910 120.570 -0.003 0.000 2.352 200 I HA 0.159 4.319 4.170 -0.016 0.000 0.290 200 I C 0.510 176.701 176.117 0.122 0.000 1.036 200 I CA -0.647 60.704 61.300 0.085 0.000 1.336 200 I CB 1.384 39.492 38.000 0.179 0.000 1.407 200 I HN -0.138 nan 8.210 nan 0.000 0.497 201 K N 6.328 126.786 120.400 0.097 0.000 2.484 201 K HA -0.077 4.233 4.320 -0.016 0.000 0.280 201 K C -0.118 176.545 176.600 0.105 0.000 1.013 201 K CA 0.518 56.858 56.287 0.087 0.000 1.029 201 K CB 0.316 32.856 32.500 0.066 0.000 0.902 201 K HN 0.634 nan 8.250 nan 0.000 0.481 202 D N 3.024 123.480 120.400 0.094 0.000 2.981 202 D HA -0.245 4.385 4.640 -0.016 0.000 0.223 202 D C 0.499 176.847 176.300 0.080 0.000 1.151 202 D CA 0.824 54.867 54.000 0.072 0.000 0.827 202 D CB -1.550 39.275 40.800 0.041 0.000 1.101 202 D HN 0.648 nan 8.370 nan 0.000 0.426 203 F N 0.698 120.648 119.950 0.001 0.000 2.161 203 F HA -0.222 4.298 4.527 -0.012 0.000 0.300 203 F C 2.632 178.424 175.800 -0.013 0.000 1.089 203 F CA 2.932 60.924 58.000 -0.013 0.000 1.282 203 F CB -0.061 38.926 39.000 -0.023 0.000 1.010 203 F HN 0.184 nan 8.300 nan 0.000 0.485 204 R N 0.736 121.244 120.500 0.013 0.000 2.120 204 R HA -0.142 4.188 4.340 -0.016 0.000 0.234 204 R C 2.124 178.344 176.300 -0.133 0.000 1.123 204 R CA 1.894 57.956 56.100 -0.063 0.000 0.975 204 R CB -1.339 28.983 30.300 0.037 0.000 0.866 204 R HN 0.444 nan 8.270 nan 0.000 0.446 205 K N -0.500 119.840 120.400 -0.100 0.000 2.062 205 K HA 0.069 4.379 4.320 -0.016 0.000 0.205 205 K C 2.424 178.955 176.600 -0.116 0.000 1.051 205 K CA 1.567 57.808 56.287 -0.076 0.000 0.941 205 K CB -0.113 32.361 32.500 -0.043 0.000 0.719 205 K HN 0.387 nan 8.250 nan 0.000 0.440 206 M N 0.456 119.927 119.600 -0.215 0.000 2.117 206 M HA -0.190 4.281 4.480 -0.016 0.000 0.262 206 M C 2.209 178.329 176.300 -0.300 0.000 1.065 206 M CA 1.216 56.370 55.300 -0.244 0.000 1.114 206 M CB -0.265 32.128 32.600 -0.345 0.000 1.361 206 M HN 0.095 nan 8.290 nan 0.000 0.408 207 L N 0.502 121.442 121.223 -0.473 0.000 2.017 207 L HA -0.092 4.238 4.340 -0.016 0.000 0.208 207 L C 2.595 179.361 176.870 -0.172 0.000 1.073 207 L CA 2.063 56.677 54.840 -0.376 0.000 0.745 207 L CB -0.742 41.072 42.059 -0.408 0.000 0.894 207 L HN 0.206 nan 8.230 nan 0.000 0.432 208 A N -1.714 121.040 122.820 -0.111 0.000 1.902 208 A HA -0.277 4.033 4.320 -0.016 0.000 0.217 208 A C 2.387 179.973 177.584 0.003 0.000 1.181 208 A CA 1.704 53.717 52.037 -0.039 0.000 0.623 208 A CB -1.078 17.912 19.000 -0.016 0.000 0.818 208 A HN 0.711 nan 8.150 nan 0.000 0.443 209 H N -0.614 118.414 119.070 -0.071 0.000 2.321 209 H HA -0.181 4.370 4.556 -0.008 0.000 0.300 209 H C 2.143 177.480 175.328 0.015 0.000 1.087 209 H CA 2.113 58.151 56.048 -0.017 0.000 1.319 209 H CB -0.194 29.561 29.762 -0.010 0.000 1.379 209 H HN 0.483 nan 8.280 nan 0.000 0.501 210 C N 0.973 120.196 119.300 -0.128 0.000 2.413 210 C HA -0.100 4.351 4.460 -0.016 0.000 0.277 210 C C 2.724 177.665 174.990 -0.081 0.000 1.265 210 C CA 1.159 60.061 59.018 -0.192 0.000 1.752 210 C CB -0.862 26.663 27.740 -0.358 0.000 1.998 210 C HN 0.684 nan 8.230 nan 0.000 0.489 211 E N 0.596 120.749 120.200 -0.078 0.000 2.110 211 E HA -0.184 4.156 4.350 -0.016 0.000 0.193 211 E C 2.174 178.754 176.600 -0.035 0.000 0.988 211 E CA 1.301 57.676 56.400 -0.042 0.000 0.804 211 E CB -0.099 29.578 29.700 -0.037 0.000 0.745 211 E HN 0.649 nan 8.360 nan 0.000 0.458 212 A N 0.352 123.137 122.820 -0.058 0.000 1.970 212 A HA -0.067 4.243 4.320 -0.016 0.000 0.216 212 A C 2.142 179.687 177.584 -0.064 0.000 1.170 212 A CA 1.289 53.294 52.037 -0.053 0.000 0.645 212 A CB -0.062 18.910 19.000 -0.046 0.000 0.816 212 A HN 0.288 nan 8.150 nan 0.000 0.447 213 V N -3.783 116.073 119.914 -0.097 0.000 3.643 213 V HA 0.186 4.296 4.120 -0.016 0.000 0.280 213 V C 0.602 176.693 176.094 -0.006 0.000 1.351 213 V CA 0.397 62.650 62.300 -0.079 0.000 1.073 213 V CB -0.792 30.927 31.823 -0.174 0.000 0.863 213 V HN 0.182 nan 8.190 nan 0.000 0.436 214 T N 3.723 118.322 114.554 0.076 0.000 2.888 214 T HA 0.221 4.562 4.350 -0.016 0.000 0.301 214 T C -1.405 173.313 174.700 0.030 0.000 1.001 214 T CA -0.031 62.135 62.100 0.110 0.000 1.147 214 T CB 1.265 70.210 68.868 0.127 0.000 0.931 214 T HN 0.275 nan 8.240 nan 0.000 0.541 215 P HA -0.136 nan 4.420 nan 0.000 0.216 215 P C 1.467 178.768 177.300 0.001 0.000 1.157 215 P CA 1.086 64.182 63.100 -0.007 0.000 0.880 215 P CB -0.178 31.513 31.700 -0.015 0.000 0.791 216 I N -5.308 115.271 120.570 0.013 0.000 3.444 216 I HA 0.130 4.290 4.170 -0.016 0.000 0.287 216 I C 0.002 176.125 176.117 0.009 0.000 1.302 216 I CA 0.220 61.526 61.300 0.011 0.000 1.368 216 I CB -0.498 37.511 38.000 0.016 0.000 1.048 216 I HN -0.187 nan 8.210 nan 0.000 0.487 217 R N 2.091 122.596 120.500 0.010 0.000 3.525 217 R HA -0.183 4.148 4.340 -0.016 0.000 0.276 217 R C -0.449 175.854 176.300 0.004 0.000 1.116 217 R CA 1.227 57.329 56.100 0.004 0.000 0.745 217 R CB -2.116 28.183 30.300 -0.001 0.000 1.185 217 R HN 0.892 nan 8.270 nan 0.000 0.454 218 R N -3.044 117.462 120.500 0.009 0.000 2.690 218 R HA 0.426 4.757 4.340 -0.016 0.000 0.269 218 R C -0.581 175.725 176.300 0.009 0.000 1.037 218 R CA -0.561 55.543 56.100 0.006 0.000 0.877 218 R CB 0.724 31.030 30.300 0.010 0.000 1.255 218 R HN 0.002 nan 8.270 nan 0.000 0.467 219 T N -0.855 113.700 114.554 0.002 0.000 2.874 219 T HA 0.490 4.830 4.350 -0.016 0.000 0.281 219 T C 0.909 175.621 174.700 0.020 0.000 0.994 219 T CA -0.437 61.663 62.100 0.001 0.000 1.015 219 T CB 1.289 70.147 68.868 -0.016 0.000 1.028 219 T HN 0.707 nan 8.240 nan 0.000 0.523 220 V N -0.158 119.775 119.914 0.031 0.000 3.133 220 V HA 0.716 4.826 4.120 -0.016 0.000 0.305 220 V C 0.498 176.618 176.094 0.043 0.000 1.084 220 V CA -0.517 61.808 62.300 0.041 0.000 1.089 220 V CB 0.481 32.336 31.823 0.052 0.000 1.073 220 V HN 1.283 nan 8.190 nan 0.000 0.477 221 T N -0.043 114.538 114.554 0.044 0.000 2.949 221 T HA 0.549 4.889 4.350 -0.016 0.000 0.287 221 T C 1.095 175.826 174.700 0.051 0.000 1.034 221 T CA -0.127 62.001 62.100 0.046 0.000 1.018 221 T CB 1.466 70.359 68.868 0.041 0.000 1.135 221 T HN 1.087 nan 8.240 nan 0.000 0.532 222 I N -1.699 118.904 120.570 0.055 0.000 2.756 222 I HA 0.017 4.177 4.170 -0.016 0.000 0.262 222 I C 1.741 177.890 176.117 0.053 0.000 1.225 222 I CA 1.084 62.420 61.300 0.059 0.000 1.472 222 I CB -0.567 37.477 38.000 0.074 0.000 1.094 222 I HN 0.506 nan 8.210 nan 0.000 0.454 223 E N 1.811 122.039 120.200 0.048 0.000 2.072 223 E HA -0.158 4.182 4.350 -0.016 0.000 0.190 223 E C 1.800 178.429 176.600 0.047 0.000 0.982 223 E CA 1.345 57.769 56.400 0.041 0.000 0.803 223 E CB -0.196 29.525 29.700 0.036 0.000 0.755 223 E HN 0.503 nan 8.360 nan 0.000 0.453 224 D N -0.127 120.301 120.400 0.048 0.000 2.104 224 D HA -0.132 4.499 4.640 -0.016 0.000 0.194 224 D C 1.985 178.321 176.300 0.060 0.000 0.994 224 D CA 1.053 55.083 54.000 0.050 0.000 0.830 224 D CB -0.214 40.614 40.800 0.046 0.000 0.959 224 D HN 0.040 nan 8.370 nan 0.000 0.452 225 V N 0.994 120.945 119.914 0.062 0.000 2.358 225 V HA -0.131 3.979 4.120 -0.016 0.000 0.246 225 V C 2.577 178.717 176.094 0.076 0.000 1.047 225 V CA 1.934 64.275 62.300 0.069 0.000 1.035 225 V CB -1.006 30.856 31.823 0.064 0.000 0.658 225 V HN 0.224 nan 8.190 nan 0.000 0.452 226 G N 0.370 109.210 108.800 0.067 0.000 2.440 226 G HA2 -0.288 3.662 3.960 -0.016 0.000 0.218 226 G HA3 -0.288 3.662 3.960 -0.016 0.000 0.218 226 G C 1.446 176.405 174.900 0.097 0.000 1.154 226 G CA 1.014 46.155 45.100 0.068 0.000 0.767 226 G HN 0.508 nan 8.290 nan 0.000 0.552 227 N N 0.775 119.535 118.700 0.100 0.000 2.120 227 N HA -0.071 4.659 4.740 -0.016 0.000 0.188 227 N C 2.538 178.164 175.510 0.193 0.000 1.024 227 N CA 1.290 54.427 53.050 0.145 0.000 0.852 227 N CB -0.368 38.184 38.487 0.108 0.000 1.003 227 N HN 0.220 nan 8.380 nan 0.000 0.424 228 S N 0.738 116.528 115.700 0.150 0.000 2.368 228 S HA -0.009 4.451 4.470 -0.016 0.000 0.224 228 S C 2.085 176.819 174.600 0.224 0.000 1.029 228 S CA 0.983 59.293 58.200 0.183 0.000 0.988 228 S CB -0.217 63.059 63.200 0.126 0.000 0.838 228 S HN 0.490 nan 8.310 nan 0.000 0.462 229 A N 1.689 124.605 122.820 0.160 0.000 1.902 229 A HA 0.075 4.385 4.320 -0.016 0.000 0.217 229 A C 2.360 180.039 177.584 0.158 0.000 1.181 229 A CA 1.749 53.865 52.037 0.131 0.000 0.623 229 A CB -1.143 17.917 19.000 0.099 0.000 0.818 229 A HN 0.509 nan 8.150 nan 0.000 0.443 230 A N -0.922 122.024 122.820 0.211 0.000 1.883 230 A HA -0.108 4.202 4.320 -0.016 0.000 0.217 230 A C 2.113 179.952 177.584 0.425 0.000 1.186 230 A CA 1.663 53.872 52.037 0.286 0.000 0.624 230 A CB -0.838 18.333 19.000 0.286 0.000 0.822 230 A HN 0.804 nan 8.150 nan 0.000 0.444 231 F N 0.501 120.597 119.950 0.243 0.000 2.095 231 F HA -0.170 4.348 4.527 -0.015 0.000 0.298 231 F C 1.820 177.618 175.800 -0.004 0.000 1.104 231 F CA 1.909 59.909 58.000 0.001 0.000 1.232 231 F CB -0.186 38.763 39.000 -0.085 0.000 0.987 231 F HN 0.135 nan 8.300 nan 0.000 0.475 232 L N -0.579 120.550 121.223 -0.157 0.000 2.362 232 L HA -0.211 4.119 4.340 -0.016 0.000 0.219 232 L C 1.916 178.664 176.870 -0.203 0.000 1.134 232 L CA 0.484 55.151 54.840 -0.288 0.000 0.807 232 L CB -0.582 41.446 42.059 -0.053 0.000 0.927 232 L HN 0.340 nan 8.230 nan 0.000 0.447 233 C N -1.086 118.162 119.300 -0.087 0.000 2.791 233 C HA 0.127 4.577 4.460 -0.016 0.000 0.270 233 C C 1.685 176.647 174.990 -0.046 0.000 1.257 233 C CA -0.379 58.609 59.018 -0.051 0.000 1.699 233 C CB -0.818 26.931 27.740 0.016 0.000 1.904 233 C HN 0.523 nan 8.230 nan 0.000 0.603 234 S N 0.353 116.015 115.700 -0.064 0.000 2.713 234 S HA 0.284 4.744 4.470 -0.016 0.000 0.283 234 S C 0.347 174.871 174.600 -0.126 0.000 1.161 234 S CA -0.181 58.013 58.200 -0.010 0.000 0.999 234 S CB 0.767 64.066 63.200 0.166 0.000 1.039 234 S HN 0.254 nan 8.310 nan 0.000 0.548 235 D N 0.612 120.972 120.400 -0.066 0.000 2.350 235 D HA 0.037 4.668 4.640 -0.016 0.000 0.216 235 D C 1.584 177.811 176.300 -0.121 0.000 0.968 235 D CA 0.511 54.458 54.000 -0.089 0.000 0.894 235 D CB -0.315 40.459 40.800 -0.044 0.000 0.909 235 D HN 0.490 nan 8.370 nan 0.000 0.520 236 L N 0.546 121.673 121.223 -0.160 0.000 2.275 236 L HA -0.090 4.240 4.340 -0.016 0.000 0.215 236 L C 1.624 178.369 176.870 -0.208 0.000 1.119 236 L CA 0.915 55.674 54.840 -0.136 0.000 0.790 236 L CB -0.264 41.722 42.059 -0.121 0.000 0.919 236 L HN 0.010 nan 8.230 nan 0.000 0.443 237 S N -1.209 114.194 115.700 -0.495 0.000 2.561 237 S HA 0.329 4.789 4.470 -0.016 0.000 0.245 237 S C 1.552 175.994 174.600 -0.263 0.000 1.001 237 S CA 0.084 57.960 58.200 -0.541 0.000 1.002 237 S CB 0.607 63.184 63.200 -1.039 0.000 0.805 237 S HN 0.210 nan 8.310 nan 0.000 0.458 238 A N 1.570 124.287 122.820 -0.171 0.000 2.084 238 A HA 0.141 4.451 4.320 -0.016 0.000 0.221 238 A C 1.997 179.530 177.584 -0.086 0.000 1.161 238 A CA 1.382 53.350 52.037 -0.115 0.000 0.653 238 A CB -1.073 17.877 19.000 -0.083 0.000 0.802 238 A HN 0.732 nan 8.150 nan 0.000 0.457 239 G N -1.146 107.613 108.800 -0.068 0.000 3.141 239 G HA2 0.410 4.361 3.960 -0.016 0.000 0.218 239 G HA3 0.410 4.361 3.960 -0.016 0.000 0.218 239 G C 0.259 175.137 174.900 -0.037 0.000 1.170 239 G CA -0.135 44.940 45.100 -0.042 0.000 0.769 239 G HN 0.407 nan 8.290 nan 0.000 0.546 240 I N 0.868 121.402 120.570 -0.060 0.000 2.382 240 I HA 0.480 4.640 4.170 -0.016 0.000 0.286 240 I C -0.613 175.468 176.117 -0.060 0.000 1.002 240 I CA -0.471 60.801 61.300 -0.046 0.000 1.135 240 I CB 2.054 40.031 38.000 -0.039 0.000 1.288 240 I HN -0.048 nan 8.210 nan 0.000 0.448 241 S N 3.364 119.039 115.700 -0.042 0.000 2.537 241 S HA 0.667 5.127 4.470 -0.016 0.000 0.270 241 S C 0.354 174.937 174.600 -0.028 0.000 1.142 241 S CA 0.310 58.484 58.200 -0.043 0.000 0.870 241 S CB 1.768 64.936 63.200 -0.053 0.000 1.112 241 S HN 1.085 nan 8.310 nan 0.000 0.466 242 G N 2.006 110.795 108.800 -0.019 0.000 2.155 242 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.257 242 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.257 242 G C -0.184 174.717 174.900 0.001 0.000 0.983 242 G CA 0.826 45.921 45.100 -0.009 0.000 0.676 242 G HN 0.794 nan 8.290 nan 0.000 0.528 243 E N -0.468 119.734 120.200 0.003 0.000 2.242 243 E HA 0.624 4.964 4.350 -0.016 0.000 0.275 243 E C -0.079 176.521 176.600 0.000 0.000 1.002 243 E CA -0.658 55.747 56.400 0.009 0.000 0.841 243 E CB 1.654 31.363 29.700 0.016 0.000 1.109 243 E HN 0.259 nan 8.360 nan 0.000 0.394 244 V N 4.796 124.702 119.914 -0.013 0.000 2.313 244 V HA 0.277 4.387 4.120 -0.016 0.000 0.278 244 V C -0.640 175.387 176.094 -0.113 0.000 1.017 244 V CA -0.821 61.433 62.300 -0.078 0.000 0.823 244 V CB 1.324 33.083 31.823 -0.107 0.000 1.010 244 V HN 0.521 nan 8.190 nan 0.000 0.443 245 V N 5.233 125.097 119.914 -0.083 0.000 2.406 245 V HA 0.324 4.435 4.120 -0.016 0.000 0.272 245 V C 0.253 176.293 176.094 -0.091 0.000 1.043 245 V CA -0.675 61.613 62.300 -0.020 0.000 0.915 245 V CB 0.802 32.655 31.823 0.051 0.000 0.988 245 V HN 0.748 nan 8.190 nan 0.000 0.466 246 H N 3.913 123.006 119.070 0.038 0.000 2.800 246 H HA 0.269 4.816 4.556 -0.014 0.000 0.291 246 H C -0.506 174.851 175.328 0.048 0.000 1.076 246 H CA -0.193 55.880 56.048 0.041 0.000 1.452 246 H CB 1.554 31.336 29.762 0.033 0.000 1.461 246 H HN 0.398 nan 8.280 nan 0.000 0.488 247 V N 4.842 124.832 119.914 0.127 0.000 2.233 247 V HA 0.012 4.122 4.120 -0.016 0.000 0.261 247 V C 0.187 176.348 176.094 0.112 0.000 1.076 247 V CA -0.399 61.962 62.300 0.103 0.000 1.001 247 V CB 0.362 32.231 31.823 0.078 0.000 1.206 247 V HN 0.801 nan 8.190 nan 0.000 0.468 248 D N 1.057 121.537 120.400 0.134 0.000 2.636 248 D HA 0.194 4.824 4.640 -0.016 0.000 0.270 248 D C 1.262 177.639 176.300 0.128 0.000 1.430 248 D CA 0.266 54.346 54.000 0.134 0.000 0.796 248 D CB 0.578 41.487 40.800 0.182 0.000 1.117 248 D HN 0.535 nan 8.370 nan 0.000 0.480 249 G N 0.245 109.103 108.800 0.096 0.000 2.168 249 G HA2 -0.095 3.856 3.960 -0.016 0.000 0.257 249 G HA3 -0.095 3.856 3.960 -0.016 0.000 0.257 249 G C 1.232 176.176 174.900 0.073 0.000 0.997 249 G CA 0.659 45.803 45.100 0.074 0.000 0.708 249 G HN 1.481 nan 8.290 nan 0.000 0.520 250 G N -1.611 107.237 108.800 0.080 0.000 2.175 250 G HA2 -0.184 3.767 3.960 -0.016 0.000 0.244 250 G HA3 -0.184 3.767 3.960 -0.016 0.000 0.244 250 G C 1.008 175.926 174.900 0.029 0.000 0.982 250 G CA 1.065 46.185 45.100 0.033 0.000 0.641 250 G HN 1.571 nan 8.290 nan 0.000 0.527 251 F N 2.821 122.751 119.950 -0.033 0.000 2.091 251 F HA -0.148 4.369 4.527 -0.017 0.000 0.299 251 F C 2.678 178.442 175.800 -0.059 0.000 1.103 251 F CA 2.927 60.901 58.000 -0.043 0.000 1.228 251 F CB -0.259 38.727 39.000 -0.023 0.000 0.984 251 F HN 0.497 nan 8.300 nan 0.000 0.477 252 S N 0.453 116.138 115.700 -0.025 0.000 2.481 252 S HA -0.133 4.327 4.470 -0.016 0.000 0.231 252 S C 1.549 175.999 174.600 -0.250 0.000 0.996 252 S CA 0.919 59.020 58.200 -0.165 0.000 0.942 252 S CB -1.180 61.967 63.200 -0.088 0.000 0.768 252 S HN 0.518 nan 8.310 nan 0.000 0.520 253 I N -0.436 120.003 120.570 -0.217 0.000 3.875 253 I HA 0.616 4.776 4.170 -0.016 0.000 0.329 253 I C 0.536 176.548 176.117 -0.175 0.000 1.295 253 I CA -1.044 60.146 61.300 -0.183 0.000 1.129 253 I CB -0.394 37.521 38.000 -0.142 0.000 1.008 253 I HN 0.314 nan 8.210 nan 0.000 0.413 254 A N 0.973 123.651 122.820 -0.236 0.000 2.354 254 A HA 0.971 5.281 4.320 -0.016 0.000 0.321 254 A C -0.455 176.982 177.584 -0.245 0.000 1.125 254 A CA -0.111 51.799 52.037 -0.211 0.000 0.799 254 A CB 1.171 20.048 19.000 -0.204 0.000 1.293 254 A HN 0.518 nan 8.150 nan 0.000 0.452 255 A N 0.753 123.473 122.820 -0.168 0.000 2.486 255 A HA 0.664 4.974 4.320 -0.016 0.000 0.300 255 A C 0.086 177.615 177.584 -0.092 0.000 1.048 255 A CA -0.127 51.827 52.037 -0.139 0.000 0.696 255 A CB 0.433 19.371 19.000 -0.104 0.000 1.278 255 A HN 1.656 nan 8.150 nan 0.000 0.405 256 M N 0.653 120.214 119.600 -0.064 0.000 2.818 256 M HA -0.240 4.230 4.480 -0.016 0.000 0.194 256 M C 0.718 176.998 176.300 -0.033 0.000 0.586 256 M CA 1.002 56.283 55.300 -0.031 0.000 0.664 256 M CB -1.953 30.631 32.600 -0.026 0.000 2.418 256 M HN 0.938 nan 8.290 nan 0.000 0.517 257 N N 0.467 119.134 118.700 -0.055 0.000 2.443 257 N HA -0.082 4.649 4.740 -0.016 0.000 0.184 257 N C 0.510 176.005 175.510 -0.026 0.000 1.037 257 N CA 0.504 53.523 53.050 -0.052 0.000 0.896 257 N CB 0.150 38.590 38.487 -0.080 0.000 0.959 257 N HN 0.492 nan 8.380 nan 0.000 0.442 258 E N 0.000 120.199 120.200 -0.001 0.000 2.725 258 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 258 E CA 0.000 56.416 56.400 0.026 0.000 0.976 258 E CB 0.000 29.743 29.700 0.072 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440