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 1egq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.208 177.584 -0.627 0.000 1.274 1 A CA 0.000 51.665 52.037 -0.620 0.000 0.836 1 A CB 0.000 18.333 19.000 -1.111 0.000 0.831 2 A N 0.686 123.294 122.820 -0.353 0.000 2.437 2 A HA 0.733 5.052 4.320 -0.001 0.000 0.293 2 A C -0.826 176.704 177.584 -0.090 0.000 1.038 2 A CA -0.174 51.744 52.037 -0.199 0.000 0.708 2 A CB 1.414 20.403 19.000 -0.018 0.000 1.251 2 A HN 1.106 nan 8.150 nan 0.000 0.409 3 Q N 1.967 121.757 119.800 -0.017 0.000 2.372 3 Q HA 0.457 4.796 4.340 -0.001 0.000 0.259 3 Q C -0.293 175.694 176.000 -0.023 0.000 0.993 3 Q CA -0.227 55.602 55.803 0.044 0.000 0.854 3 Q CB 1.080 29.909 28.738 0.151 0.000 1.231 3 Q HN 0.752 nan 8.270 nan 0.000 0.462 4 T N 3.265 117.802 114.554 -0.029 0.000 2.899 4 T HA 0.144 4.493 4.350 -0.001 0.000 0.295 4 T C 0.155 174.848 174.700 -0.011 0.000 1.033 4 T CA 0.309 62.392 62.100 -0.030 0.000 1.084 4 T CB 0.088 68.948 68.868 -0.014 0.000 0.979 4 T HN 1.003 nan 8.240 nan 0.000 0.532 5 N N 0.908 119.608 118.700 -0.001 0.000 2.727 5 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 5 N C -0.219 175.301 175.510 0.017 0.000 1.048 5 N CA 0.014 53.074 53.050 0.016 0.000 0.714 5 N CB -0.919 37.578 38.487 0.016 0.000 0.959 5 N HN 0.785 nan 8.380 nan 0.000 0.544 6 A N 0.434 123.263 122.820 0.015 0.000 2.287 6 A HA 0.580 4.900 4.320 -0.001 0.000 0.273 6 A C -1.925 175.673 177.584 0.022 0.000 1.091 6 A CA -0.984 51.056 52.037 0.005 0.000 0.817 6 A CB 0.314 19.326 19.000 0.020 0.000 1.069 6 A HN -0.010 nan 8.150 nan 0.000 0.492 7 P HA -0.066 nan 4.420 nan 0.000 0.266 7 P C 0.962 178.248 177.300 -0.024 0.000 1.195 7 P CA -0.094 63.017 63.100 0.018 0.000 0.768 7 P CB 0.290 31.979 31.700 -0.019 0.000 0.838 8 W N 3.227 124.521 121.300 -0.010 0.000 2.325 8 W HA -0.150 4.509 4.660 -0.001 0.000 0.299 8 W C 1.259 177.750 176.519 -0.046 0.000 1.215 8 W CA 1.476 58.799 57.345 -0.036 0.000 1.244 8 W CB -1.975 27.448 29.460 -0.061 0.000 1.140 8 W HN 0.404 nan 8.180 nan 0.000 0.523 9 G N 2.169 110.261 108.800 -1.181 0.000 2.418 9 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 9 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 9 G C 1.843 176.436 174.900 -0.511 0.000 1.158 9 G CA 1.494 45.871 45.100 -1.204 0.000 0.771 9 G HN 0.311 nan 8.290 nan 0.000 0.545 10 L N 0.513 121.496 121.223 -0.400 0.000 2.056 10 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 10 L C 3.416 180.080 176.870 -0.345 0.000 1.078 10 L CA 0.985 55.455 54.840 -0.616 0.000 0.749 10 L CB -0.517 41.023 42.059 -0.864 0.000 0.901 10 L HN 0.312 nan 8.230 nan 0.000 0.433 11 A N 0.250 123.006 122.820 -0.108 0.000 1.902 11 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 11 A C 2.357 180.022 177.584 0.135 0.000 1.181 11 A CA 1.833 53.918 52.037 0.080 0.000 0.623 11 A CB -0.478 18.579 19.000 0.095 0.000 0.818 11 A HN 0.264 nan 8.150 nan 0.000 0.443 12 R N 0.801 121.355 120.500 0.091 0.000 2.096 12 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 12 R C 1.850 178.236 176.300 0.143 0.000 1.127 12 R CA 1.845 58.029 56.100 0.140 0.000 0.968 12 R CB -0.830 29.582 30.300 0.187 0.000 0.861 12 R HN 0.724 nan 8.270 nan 0.000 0.440 13 I N -1.225 119.396 120.570 0.084 0.000 3.176 13 I HA 0.027 4.197 4.170 -0.001 0.000 0.275 13 I C 0.822 177.156 176.117 0.360 0.000 1.298 13 I CA 1.272 62.678 61.300 0.177 0.000 1.445 13 I CB -0.143 37.892 38.000 0.058 0.000 1.075 13 I HN 0.128 nan 8.210 nan 0.000 0.482 14 S N -0.934 115.005 115.700 0.398 0.000 2.663 14 S HA 0.318 4.787 4.470 -0.001 0.000 0.243 14 S C 0.381 175.334 174.600 0.588 0.000 1.009 14 S CA -0.456 58.048 58.200 0.506 0.000 0.988 14 S CB 0.007 63.528 63.200 0.536 0.000 0.896 14 S HN 0.391 nan 8.310 nan 0.000 0.502 15 S N -0.113 115.877 115.700 0.483 0.000 2.570 15 S HA 0.554 5.024 4.470 -0.001 0.000 0.286 15 S C 0.420 175.021 174.600 0.001 0.000 1.099 15 S CA -0.220 58.163 58.200 0.304 0.000 0.913 15 S CB 1.887 65.223 63.200 0.227 0.000 1.085 15 S HN 0.197 nan 8.310 nan 0.000 0.480 16 T N 1.691 116.184 114.554 -0.103 0.000 3.100 16 T HA 0.284 4.634 4.350 -0.001 0.000 0.253 16 T C 0.336 174.956 174.700 -0.133 0.000 1.118 16 T CA 0.772 62.690 62.100 -0.303 0.000 1.058 16 T CB -0.416 68.317 68.868 -0.225 0.000 0.953 16 T HN 0.737 nan 8.240 nan 0.000 0.515 17 S N 1.652 117.331 115.700 -0.034 0.000 2.570 17 S HA 0.753 5.222 4.470 -0.001 0.000 0.286 17 S C -3.182 171.434 174.600 0.027 0.000 1.099 17 S CA -1.505 56.691 58.200 -0.007 0.000 0.913 17 S CB 2.347 65.551 63.200 0.006 0.000 1.085 17 S HN 0.053 nan 8.310 nan 0.000 0.480 18 P HA 0.485 nan 4.420 nan 0.000 0.276 18 P C 0.862 178.164 177.300 0.004 0.000 1.261 18 P CA 0.513 63.620 63.100 0.012 0.000 0.800 18 P CB 0.458 32.137 31.700 -0.034 0.000 1.066 19 G N -0.877 107.910 108.800 -0.021 0.000 2.175 19 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.244 19 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.244 19 G C 0.327 175.246 174.900 0.031 0.000 0.982 19 G CA 0.406 45.494 45.100 -0.020 0.000 0.641 19 G HN 0.931 nan 8.290 nan 0.000 0.527 20 T N -1.423 113.174 114.554 0.072 0.000 2.902 20 T HA 0.666 5.015 4.350 -0.001 0.000 0.280 20 T C 1.200 175.954 174.700 0.089 0.000 0.992 20 T CA 0.720 62.875 62.100 0.092 0.000 1.015 20 T CB 1.779 70.729 68.868 0.136 0.000 1.044 20 T HN 1.175 nan 8.240 nan 0.000 0.520 21 S N -1.008 114.731 115.700 0.066 0.000 2.701 21 S HA 0.272 4.741 4.470 -0.001 0.000 0.242 21 S C 0.199 174.804 174.600 0.008 0.000 1.025 21 S CA -0.601 57.630 58.200 0.052 0.000 1.016 21 S CB -0.010 63.217 63.200 0.045 0.000 0.977 21 S HN 0.750 nan 8.310 nan 0.000 0.546 22 T N 2.811 117.335 114.554 -0.050 0.000 2.797 22 T HA 0.417 4.767 4.350 -0.001 0.000 0.279 22 T C -1.627 172.914 174.700 -0.265 0.000 0.991 22 T CA -0.306 61.662 62.100 -0.220 0.000 0.979 22 T CB 0.941 69.549 68.868 -0.433 0.000 0.943 22 T HN 0.310 nan 8.240 nan 0.000 0.444 23 Y N 4.208 124.324 120.300 -0.306 0.000 2.404 23 Y HA 0.458 5.008 4.550 -0.001 0.000 0.344 23 Y C -1.464 174.351 175.900 -0.141 0.000 0.970 23 Y CA -2.114 55.886 58.100 -0.168 0.000 1.180 23 Y CB -0.107 38.303 38.460 -0.084 0.000 1.138 23 Y HN 0.531 nan 8.280 nan 0.000 0.510 24 Y N 7.559 127.849 120.300 -0.017 0.000 2.326 24 Y HA 0.442 4.991 4.550 -0.001 0.000 0.337 24 Y C -0.630 174.834 175.900 -0.725 0.000 1.023 24 Y CA -0.551 57.389 58.100 -0.266 0.000 1.143 24 Y CB 0.520 39.071 38.460 0.151 0.000 1.183 24 Y HN 0.575 nan 8.280 nan 0.000 0.485 25 Y N -0.876 118.729 120.300 -1.159 0.000 2.656 25 Y HA 0.405 4.954 4.550 -0.001 0.000 0.334 25 Y C -1.335 174.006 175.900 -0.932 0.000 1.179 25 Y CA -1.662 55.751 58.100 -1.145 0.000 1.050 25 Y CB 1.099 38.921 38.460 -1.064 0.000 1.308 25 Y HN 0.498 nan 8.280 nan 0.000 0.456 26 D N 2.282 122.581 120.400 -0.167 0.000 2.350 26 D HA 0.024 4.663 4.640 -0.001 0.000 0.249 26 D C 0.680 177.034 176.300 0.089 0.000 1.119 26 D CA 0.013 54.031 54.000 0.030 0.000 0.886 26 D CB 1.293 42.205 40.800 0.187 0.000 1.195 26 D HN 0.808 nan 8.370 nan 0.000 0.437 27 E N 2.125 122.302 120.200 -0.039 0.000 2.273 27 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 27 E C 1.768 178.425 176.600 0.095 0.000 1.002 27 E CA 0.851 57.260 56.400 0.015 0.000 0.828 27 E CB -0.612 29.072 29.700 -0.028 0.000 0.747 27 E HN 0.532 nan 8.360 nan 0.000 0.491 28 S N 1.694 117.435 115.700 0.067 0.000 2.402 28 S HA -0.045 4.425 4.470 -0.001 0.000 0.233 28 S C 1.667 176.317 174.600 0.084 0.000 1.030 28 S CA 1.187 59.408 58.200 0.036 0.000 1.003 28 S CB -0.612 62.567 63.200 -0.036 0.000 0.813 28 S HN 0.567 nan 8.310 nan 0.000 0.477 29 A N 0.744 123.684 122.820 0.200 0.000 2.715 29 A HA 0.078 4.397 4.320 -0.001 0.000 0.301 29 A C 1.632 179.312 177.584 0.160 0.000 1.515 29 A CA 1.112 53.302 52.037 0.256 0.000 0.816 29 A CB -2.313 16.797 19.000 0.183 0.000 1.004 29 A HN 2.317 nan 8.150 nan 0.000 0.483 30 G N -1.946 106.926 108.800 0.121 0.000 2.148 30 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.254 30 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.254 30 G C 0.076 174.982 174.900 0.011 0.000 0.981 30 G CA 1.185 46.322 45.100 0.062 0.000 0.670 30 G HN 2.250 nan 8.290 nan 0.000 0.528 31 Q N -0.941 118.863 119.800 0.007 0.000 2.364 31 Q HA 0.466 4.805 4.340 -0.001 0.000 0.267 31 Q C 1.294 177.283 176.000 -0.018 0.000 0.999 31 Q CA 0.290 56.087 55.803 -0.010 0.000 0.886 31 Q CB 1.325 30.061 28.738 -0.003 0.000 1.243 31 Q HN 1.573 nan 8.270 nan 0.000 0.415 32 G N 1.647 110.433 108.800 -0.023 0.000 2.234 32 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.235 32 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.235 32 G C 0.187 175.078 174.900 -0.014 0.000 0.997 32 G CA 0.144 45.234 45.100 -0.016 0.000 0.623 32 G HN 1.152 nan 8.290 nan 0.000 0.514 33 S N -0.922 114.764 115.700 -0.023 0.000 2.713 33 S HA 0.766 5.235 4.470 -0.001 0.000 0.283 33 S C -0.048 174.520 174.600 -0.053 0.000 1.161 33 S CA -0.087 58.103 58.200 -0.016 0.000 0.999 33 S CB 2.467 65.663 63.200 -0.006 0.000 1.039 33 S HN 0.997 nan 8.310 nan 0.000 0.548 34 c N 1.303 119.884 118.600 -0.031 0.000 2.547 34 c HA 0.762 5.331 4.570 -0.001 0.000 0.313 34 c C -0.684 173.373 174.090 -0.055 0.000 1.191 34 c CA -0.622 55.633 56.329 -0.123 0.000 1.474 34 c CB 1.100 43.610 42.510 0.001 0.000 2.081 34 c HN 0.765 nan 8.230 nan 0.000 0.476 35 V N 2.931 122.744 119.914 -0.169 0.000 2.443 35 V HA 0.343 4.462 4.120 -0.001 0.000 0.293 35 V C -1.109 174.960 176.094 -0.041 0.000 1.021 35 V CA -0.543 61.739 62.300 -0.029 0.000 0.848 35 V CB 1.002 32.800 31.823 -0.040 0.000 0.998 35 V HN 0.808 nan 8.190 nan 0.000 0.424 36 Y N 3.196 123.560 120.300 0.106 0.000 2.336 36 Y HA 0.448 4.998 4.550 -0.001 0.000 0.335 36 Y C 0.350 176.306 175.900 0.093 0.000 1.046 36 Y CA -0.335 57.861 58.100 0.161 0.000 1.198 36 Y CB 1.616 40.190 38.460 0.190 0.000 1.182 36 Y HN 0.392 nan 8.280 nan 0.000 0.502 37 V N 6.544 126.573 119.914 0.192 0.000 2.311 37 V HA 0.251 4.371 4.120 -0.001 0.000 0.275 37 V C -0.019 176.171 176.094 0.160 0.000 1.022 37 V CA -0.711 61.663 62.300 0.124 0.000 0.830 37 V CB 0.480 32.323 31.823 0.034 0.000 1.012 37 V HN 0.588 nan 8.190 nan 0.000 0.452 38 I N 5.268 125.938 120.570 0.166 0.000 2.287 38 I HA 0.427 4.596 4.170 -0.001 0.000 0.290 38 I C 0.311 176.512 176.117 0.140 0.000 1.069 38 I CA 0.488 61.885 61.300 0.162 0.000 1.237 38 I CB 0.314 38.402 38.000 0.146 0.000 1.418 38 I HN 0.676 nan 8.210 nan 0.000 0.481 39 D N 2.530 123.012 120.400 0.137 0.000 4.378 39 D HA 0.073 4.713 4.640 -0.001 0.000 0.318 39 D C 0.820 177.185 176.300 0.108 0.000 1.651 39 D CA 0.082 54.165 54.000 0.139 0.000 0.976 39 D CB 1.112 42.013 40.800 0.170 0.000 1.451 39 D HN 0.355 nan 8.370 nan 0.000 0.665 40 T N -0.834 113.771 114.554 0.085 0.000 3.169 40 T HA 0.507 4.857 4.350 -0.001 0.000 0.250 40 T C 0.958 175.664 174.700 0.011 0.000 1.111 40 T CA 0.965 63.076 62.100 0.019 0.000 1.010 40 T CB 0.147 69.002 68.868 -0.022 0.000 0.984 40 T HN 0.803 nan 8.240 nan 0.000 0.537 41 G N 0.755 109.573 108.800 0.031 0.000 2.434 41 G HA2 0.143 4.103 3.960 -0.001 0.000 0.671 41 G HA3 0.143 4.103 3.960 -0.001 0.000 0.671 41 G C -1.367 173.516 174.900 -0.028 0.000 1.280 41 G CA -0.690 44.415 45.100 0.009 0.000 0.975 41 G HN 0.550 nan 8.290 nan 0.000 0.510 42 I N -0.154 120.384 120.570 -0.054 0.000 2.607 42 I HA 0.356 4.525 4.170 -0.001 0.000 0.290 42 I C 0.052 176.136 176.117 -0.056 0.000 1.129 42 I CA -0.636 60.604 61.300 -0.101 0.000 1.042 42 I CB 2.364 40.213 38.000 -0.252 0.000 1.242 42 I HN 0.689 nan 8.210 nan 0.000 0.421 43 E N 4.849 125.070 120.200 0.035 0.000 1.802 43 E HA 0.267 4.617 4.350 -0.001 0.000 0.265 43 E C 0.984 177.692 176.600 0.180 0.000 1.168 43 E CA -0.081 56.383 56.400 0.106 0.000 1.033 43 E CB 0.789 30.585 29.700 0.160 0.000 1.095 43 E HN 0.797 nan 8.360 nan 0.000 0.436 44 A N 2.901 125.747 122.820 0.043 0.000 2.076 44 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 44 A C 2.100 179.788 177.584 0.174 0.000 1.160 44 A CA 1.688 53.740 52.037 0.025 0.000 0.653 44 A CB -0.349 18.630 19.000 -0.035 0.000 0.801 44 A HN 0.626 nan 8.150 nan 0.000 0.455 45 S N -1.292 114.503 115.700 0.159 0.000 2.561 45 S HA -0.045 4.424 4.470 -0.001 0.000 0.225 45 S C 0.637 175.346 174.600 0.181 0.000 0.977 45 S CA 0.119 58.401 58.200 0.136 0.000 0.926 45 S CB -0.774 62.469 63.200 0.072 0.000 0.769 45 S HN 0.696 nan 8.310 nan 0.000 0.533 46 H N 3.130 122.318 119.070 0.196 0.000 3.070 46 H HA 0.147 4.702 4.556 -0.001 0.000 0.313 46 H C -1.676 173.677 175.328 0.043 0.000 0.997 46 H CA -1.142 54.969 56.048 0.106 0.000 1.438 46 H CB 0.756 30.556 29.762 0.063 0.000 1.455 46 H HN 0.054 nan 8.280 nan 0.000 0.575 47 P HA -0.220 nan 4.420 nan 0.000 0.217 47 P C 1.014 178.381 177.300 0.111 0.000 1.148 47 P CA 1.207 64.373 63.100 0.110 0.000 0.834 47 P CB 0.277 31.999 31.700 0.036 0.000 0.783 48 E N -1.907 118.387 120.200 0.157 0.000 2.333 48 E HA -0.097 4.252 4.350 -0.001 0.000 0.198 48 E C 1.247 177.661 176.600 -0.309 0.000 1.007 48 E CA 0.884 57.170 56.400 -0.191 0.000 0.845 48 E CB -0.400 29.019 29.700 -0.468 0.000 0.766 48 E HN 0.378 nan 8.360 nan 0.000 0.507 49 F N 0.558 120.526 119.950 0.030 0.000 2.776 49 F HA 0.107 4.634 4.527 -0.001 0.000 0.300 49 F C 0.782 176.574 175.800 -0.014 0.000 1.116 49 F CA 0.027 58.016 58.000 -0.019 0.000 1.375 49 F CB 0.029 39.018 39.000 -0.017 0.000 1.109 49 F HN -0.087 nan 8.300 nan 0.000 0.585 50 E N -0.261 120.024 120.200 0.141 0.000 2.494 50 E HA -0.282 4.068 4.350 -0.001 0.000 0.249 50 E C 1.469 178.116 176.600 0.078 0.000 1.184 50 E CA 0.348 56.797 56.400 0.082 0.000 0.727 50 E CB -1.797 27.929 29.700 0.044 0.000 1.281 50 E HN 0.596 nan 8.360 nan 0.000 0.405 51 G N -0.152 108.711 108.800 0.104 0.000 2.162 51 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.260 51 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.260 51 G C 0.652 175.570 174.900 0.030 0.000 0.976 51 G CA 0.569 45.707 45.100 0.063 0.000 0.655 51 G HN 0.393 nan 8.290 nan 0.000 0.533 52 R N 0.028 120.547 120.500 0.032 0.000 2.317 52 R HA 0.524 4.864 4.340 -0.001 0.000 0.208 52 R C 1.158 177.373 176.300 -0.141 0.000 0.914 52 R CA 0.748 56.821 56.100 -0.044 0.000 1.060 52 R CB 0.411 30.694 30.300 -0.029 0.000 1.015 52 R HN 0.566 nan 8.270 nan 0.000 0.498 53 A N 1.502 124.239 122.820 -0.139 0.000 2.355 53 A HA 0.520 4.840 4.320 -0.001 0.000 0.324 53 A C -0.902 176.594 177.584 -0.146 0.000 1.117 53 A CA -0.631 51.238 52.037 -0.280 0.000 0.785 53 A CB 1.186 19.811 19.000 -0.624 0.000 1.254 53 A HN 0.194 nan 8.150 nan 0.000 0.453 54 Q N 1.180 120.922 119.800 -0.098 0.000 2.438 54 Q HA 0.554 4.894 4.340 -0.001 0.000 0.272 54 Q C -1.564 174.466 176.000 0.050 0.000 0.994 54 Q CA -0.986 54.822 55.803 0.008 0.000 0.887 54 Q CB 1.056 29.843 28.738 0.083 0.000 1.432 54 Q HN 0.487 nan 8.270 nan 0.000 0.392 55 M N 2.394 122.008 119.600 0.024 0.000 2.211 55 M HA 0.199 4.678 4.480 -0.001 0.000 0.356 55 M C 0.086 176.408 176.300 0.037 0.000 1.216 55 M CA -0.231 55.084 55.300 0.025 0.000 1.134 55 M CB 1.348 33.946 32.600 -0.004 0.000 1.564 55 M HN 0.812 nan 8.290 nan 0.000 0.463 56 V N 2.349 122.292 119.914 0.048 0.000 3.572 56 V HA 0.152 4.272 4.120 -0.001 0.000 0.260 56 V C 0.009 176.071 176.094 -0.054 0.000 1.324 56 V CA 0.653 62.978 62.300 0.043 0.000 1.068 56 V CB 0.498 32.385 31.823 0.108 0.000 0.837 56 V HN 0.874 nan 8.190 nan 0.000 0.450 57 K N -0.218 120.076 120.400 -0.177 0.000 2.572 57 K HA 0.542 4.861 4.320 -0.001 0.000 0.263 57 K C -1.242 175.117 176.600 -0.403 0.000 0.932 57 K CA -0.027 55.972 56.287 -0.480 0.000 0.838 57 K CB 2.073 33.883 32.500 -1.151 0.000 1.366 57 K HN 0.048 nan 8.250 nan 0.000 0.425 58 T N 3.273 117.533 114.554 -0.490 0.000 2.909 58 T HA 0.367 4.717 4.350 -0.001 0.000 0.299 58 T C -0.728 173.602 174.700 -0.617 0.000 1.073 58 T CA -0.319 61.576 62.100 -0.342 0.000 0.999 58 T CB 0.745 69.531 68.868 -0.138 0.000 1.098 58 T HN 0.484 nan 8.240 nan 0.000 0.477 59 Y N 0.219 120.331 120.300 -0.313 0.000 2.584 59 Y HA 0.420 4.970 4.550 -0.001 0.000 0.254 59 Y C -0.308 175.008 175.900 -0.972 0.000 1.177 59 Y CA -0.496 57.248 58.100 -0.594 0.000 1.216 59 Y CB 0.179 38.254 38.460 -0.641 0.000 1.172 59 Y HN 0.580 nan 8.280 nan 0.000 0.529 60 Y N -3.590 116.622 120.300 -0.147 0.000 2.773 60 Y HA 0.233 4.783 4.550 -0.001 0.000 0.323 60 Y C 0.635 176.356 175.900 -0.299 0.000 1.183 60 Y CA -1.900 56.026 58.100 -0.289 0.000 1.144 60 Y CB 0.015 38.391 38.460 -0.140 0.000 1.340 60 Y HN -0.159 nan 8.280 nan 0.000 0.531 61 Y N -0.585 119.812 120.300 0.163 0.000 2.256 61 Y HA -0.069 4.481 4.550 -0.001 0.000 0.288 61 Y C 1.379 177.304 175.900 0.041 0.000 1.155 61 Y CA 1.360 59.501 58.100 0.068 0.000 1.203 61 Y CB -0.222 38.274 38.460 0.060 0.000 0.980 61 Y HN 0.307 nan 8.280 nan 0.000 0.530 62 S N -1.217 114.600 115.700 0.195 0.000 2.632 62 S HA 0.401 4.870 4.470 -0.001 0.000 0.289 62 S C 0.682 175.324 174.600 0.071 0.000 1.115 62 S CA -0.268 57.995 58.200 0.105 0.000 0.889 62 S CB 1.266 64.523 63.200 0.096 0.000 1.116 62 S HN 0.145 nan 8.310 nan 0.000 0.486 63 S N 1.564 117.283 115.700 0.032 0.000 2.556 63 S HA 0.312 4.781 4.470 -0.001 0.000 0.216 63 S C 0.511 175.120 174.600 0.015 0.000 0.970 63 S CA -0.417 57.791 58.200 0.014 0.000 0.912 63 S CB -0.214 62.978 63.200 -0.012 0.000 0.790 63 S HN 0.637 nan 8.310 nan 0.000 0.504 64 R N 2.015 122.527 120.500 0.019 0.000 2.543 64 R HA 0.228 4.567 4.340 -0.001 0.000 0.277 64 R C -0.767 175.527 176.300 -0.010 0.000 1.074 64 R CA -0.208 55.895 56.100 0.005 0.000 1.076 64 R CB 0.227 30.532 30.300 0.008 0.000 0.993 64 R HN 0.196 nan 8.270 nan 0.000 0.459 65 D N 1.649 122.031 120.400 -0.030 0.000 2.393 65 D HA 0.108 4.748 4.640 -0.001 0.000 0.232 65 D C 0.634 176.884 176.300 -0.084 0.000 1.192 65 D CA -0.151 53.811 54.000 -0.063 0.000 0.882 65 D CB 0.950 41.700 40.800 -0.084 0.000 1.038 65 D HN 0.664 nan 8.370 nan 0.000 0.499 66 G N 3.559 112.314 108.800 -0.075 0.000 3.189 66 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.225 66 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.225 66 G C 1.058 175.909 174.900 -0.082 0.000 1.159 66 G CA -0.274 44.787 45.100 -0.065 0.000 0.763 66 G HN 0.499 nan 8.290 nan 0.000 0.549 67 N N 0.074 118.696 118.700 -0.129 0.000 2.607 67 N HA 0.152 4.892 4.740 -0.001 0.000 0.207 67 N C 1.739 177.049 175.510 -0.333 0.000 1.040 67 N CA 1.610 54.585 53.050 -0.126 0.000 0.947 67 N CB 0.547 38.981 38.487 -0.089 0.000 1.293 67 N HN 0.293 nan 8.380 nan 0.000 0.446 68 G N 0.431 108.896 108.800 -0.559 0.000 2.352 68 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.204 68 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.204 68 G C 0.946 175.284 174.900 -0.936 0.000 1.004 68 G CA 0.462 44.753 45.100 -1.348 0.000 0.648 68 G HN 0.543 nan 8.290 nan 0.000 0.491 69 H N 1.412 120.207 119.070 -0.458 0.000 2.289 69 H HA -0.123 4.433 4.556 -0.001 0.000 0.296 69 H C 2.718 178.026 175.328 -0.033 0.000 1.091 69 H CA 2.954 58.948 56.048 -0.090 0.000 1.274 69 H CB -0.635 29.117 29.762 -0.017 0.000 1.364 69 H HN 0.464 nan 8.280 nan 0.000 0.490 70 G N -0.742 108.090 108.800 0.054 0.000 2.418 70 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 70 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 70 G C 1.815 176.702 174.900 -0.020 0.000 1.158 70 G CA 1.222 46.341 45.100 0.031 0.000 0.771 70 G HN 0.425 nan 8.290 nan 0.000 0.545 71 T N -0.373 114.145 114.554 -0.059 0.000 2.788 71 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 71 T C 2.008 176.759 174.700 0.085 0.000 1.044 71 T CA 1.174 63.291 62.100 0.028 0.000 1.139 71 T CB -0.332 68.520 68.868 -0.027 0.000 0.867 71 T HN 0.395 nan 8.240 nan 0.000 0.454 72 H N 0.209 119.249 119.070 -0.051 0.000 2.326 72 H HA -0.069 4.487 4.556 -0.001 0.000 0.301 72 H C 2.369 177.669 175.328 -0.047 0.000 1.081 72 H CA 1.532 57.593 56.048 0.023 0.000 1.334 72 H CB -0.444 29.417 29.762 0.165 0.000 1.385 72 H HN 0.342 nan 8.280 nan 0.000 0.504 73 C N 0.951 120.272 119.300 0.036 0.000 2.432 73 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 73 C C 3.233 178.203 174.990 -0.033 0.000 1.249 73 C CA 0.995 59.997 59.018 -0.027 0.000 1.725 73 C CB -1.233 26.468 27.740 -0.066 0.000 2.028 73 C HN 0.696 nan 8.230 nan 0.000 0.477 74 A N 0.810 123.633 122.820 0.004 0.000 1.940 74 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 74 A C 2.397 180.071 177.584 0.149 0.000 1.176 74 A CA 2.111 54.159 52.037 0.019 0.000 0.631 74 A CB -1.213 17.731 19.000 -0.093 0.000 0.814 74 A HN 0.570 nan 8.150 nan 0.000 0.446 75 G N -1.271 107.622 108.800 0.154 0.000 2.422 75 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 75 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 75 G C 1.527 176.361 174.900 -0.110 0.000 1.146 75 G CA 1.608 46.710 45.100 0.003 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 T N 0.512 114.947 114.554 -0.198 0.000 2.951 76 T HA -0.012 4.337 4.350 -0.001 0.000 0.268 76 T C 2.532 177.067 174.700 -0.274 0.000 1.073 76 T CA 0.881 62.792 62.100 -0.315 0.000 1.134 76 T CB 0.004 68.620 68.868 -0.421 0.000 0.884 76 T HN 0.079 nan 8.240 nan 0.000 0.479 77 V N 0.617 120.439 119.914 -0.152 0.000 2.283 77 V HA 0.114 4.233 4.120 -0.001 0.000 0.243 77 V C 2.080 178.122 176.094 -0.087 0.000 1.039 77 V CA 1.836 64.071 62.300 -0.109 0.000 1.016 77 V CB -0.468 31.319 31.823 -0.061 0.000 0.650 77 V HN 0.568 nan 8.190 nan 0.000 0.449 78 G N -0.208 108.573 108.800 -0.031 0.000 5.253 78 G HA2 0.271 4.231 3.960 -0.001 0.000 0.238 78 G HA3 0.271 4.231 3.960 -0.001 0.000 0.238 78 G C 0.085 175.007 174.900 0.037 0.000 0.867 78 G CA 0.520 45.610 45.100 -0.016 0.000 0.717 78 G HN 0.506 nan 8.290 nan 0.000 0.405 79 S N -0.711 114.985 115.700 -0.008 0.000 2.603 79 S HA 0.380 4.849 4.470 -0.001 0.000 0.268 79 S C 1.452 175.951 174.600 -0.167 0.000 1.317 79 S CA -0.381 57.737 58.200 -0.136 0.000 1.012 79 S CB 2.331 65.336 63.200 -0.326 0.000 0.926 79 S HN 0.340 nan 8.310 nan 0.000 0.539 80 R N 0.542 120.929 120.500 -0.189 0.000 2.082 80 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 80 R C 1.874 178.008 176.300 -0.277 0.000 1.136 80 R CA 2.254 58.245 56.100 -0.182 0.000 0.935 80 R CB -1.106 29.110 30.300 -0.142 0.000 0.842 80 R HN 0.842 nan 8.270 nan 0.000 0.430 81 T N -0.655 113.624 114.554 -0.459 0.000 2.978 81 T HA -0.035 4.315 4.350 -0.001 0.000 0.262 81 T C 0.685 174.884 174.700 -0.836 0.000 1.063 81 T CA 1.018 62.682 62.100 -0.726 0.000 1.140 81 T CB -0.041 68.156 68.868 -1.119 0.000 0.886 81 T HN 0.348 nan 8.240 nan 0.000 0.470 82 Y N 0.877 121.047 120.300 -0.216 0.000 2.467 82 Y HA 0.527 5.076 4.550 -0.001 0.000 0.250 82 Y C 1.387 177.101 175.900 -0.310 0.000 1.155 82 Y CA -1.318 56.626 58.100 -0.259 0.000 1.249 82 Y CB 0.048 38.336 38.460 -0.286 0.000 1.146 82 Y HN 0.114 nan 8.280 nan 0.000 0.524 83 G N -0.388 108.288 108.800 -0.206 0.000 2.437 83 G HA2 0.408 4.368 3.960 -0.001 0.000 0.319 83 G HA3 0.408 4.368 3.960 -0.001 0.000 0.319 83 G C 0.551 175.286 174.900 -0.274 0.000 1.158 83 G CA -0.365 44.602 45.100 -0.223 0.000 0.899 83 G HN 0.007 nan 8.290 nan 0.000 0.502 84 V N 1.256 121.006 119.914 -0.274 0.000 2.346 84 V HA 0.110 4.230 4.120 -0.001 0.000 0.244 84 V C 1.941 177.955 176.094 -0.133 0.000 1.037 84 V CA 1.943 64.094 62.300 -0.249 0.000 1.029 84 V CB -0.319 31.379 31.823 -0.207 0.000 0.663 84 V HN 0.807 nan 8.190 nan 0.000 0.454 85 A N -0.153 122.616 122.820 -0.085 0.000 2.690 85 A HA 0.372 4.691 4.320 -0.001 0.000 0.342 85 A C 0.929 178.487 177.584 -0.044 0.000 1.410 85 A CA -0.434 51.600 52.037 -0.004 0.000 0.958 85 A CB -0.016 19.015 19.000 0.053 0.000 1.153 85 A HN 0.429 nan 8.150 nan 0.000 0.497 86 K N 0.592 120.937 120.400 -0.091 0.000 2.519 86 K HA -0.071 4.249 4.320 -0.001 0.000 0.196 86 K C 0.599 177.183 176.600 -0.028 0.000 1.041 86 K CA 1.060 57.296 56.287 -0.084 0.000 0.954 86 K CB 0.074 32.489 32.500 -0.140 0.000 0.774 86 K HN 0.565 nan 8.250 nan 0.000 0.480 87 K N 0.112 120.509 120.400 -0.005 0.000 2.501 87 K HA 0.070 4.390 4.320 -0.001 0.000 0.204 87 K C 0.081 176.666 176.600 -0.025 0.000 1.067 87 K CA -0.113 56.172 56.287 -0.003 0.000 1.060 87 K CB 1.317 33.827 32.500 0.017 0.000 0.873 87 K HN -0.068 nan 8.250 nan 0.000 0.540 88 T N 0.726 115.257 114.554 -0.038 0.000 2.828 88 T HA 0.056 4.405 4.350 -0.001 0.000 0.290 88 T C -0.372 174.238 174.700 -0.149 0.000 1.019 88 T CA -0.199 61.854 62.100 -0.079 0.000 1.031 88 T CB 0.938 69.764 68.868 -0.070 0.000 1.001 88 T HN 0.038 nan 8.240 nan 0.000 0.531 89 Q N 2.276 121.928 119.800 -0.246 0.000 2.278 89 Q HA 0.533 4.872 4.340 -0.001 0.000 0.257 89 Q C -1.484 174.130 176.000 -0.643 0.000 0.928 89 Q CA -0.213 55.329 55.803 -0.434 0.000 0.932 89 Q CB 0.644 29.079 28.738 -0.506 0.000 1.221 89 Q HN 0.596 nan 8.270 nan 0.000 0.434 90 L N 5.064 125.911 121.223 -0.627 0.000 2.296 90 L HA 0.555 4.894 4.340 -0.001 0.000 0.286 90 L C -0.818 175.663 176.870 -0.648 0.000 1.023 90 L CA -0.501 53.994 54.840 -0.575 0.000 0.812 90 L CB 0.967 42.778 42.059 -0.413 0.000 1.223 90 L HN 0.664 nan 8.230 nan 0.000 0.421 91 F N 0.826 120.591 119.950 -0.307 0.000 2.467 91 F HA 0.572 5.098 4.527 -0.001 0.000 0.336 91 F C 0.826 176.550 175.800 -0.127 0.000 1.123 91 F CA -0.887 56.937 58.000 -0.293 0.000 0.964 91 F CB 2.060 40.675 39.000 -0.641 0.000 1.136 91 F HN 0.445 nan 8.300 nan 0.000 0.447 92 G N 2.089 110.965 108.800 0.127 0.000 2.348 92 G HA2 0.564 4.524 3.960 -0.001 0.000 0.312 92 G HA3 0.564 4.524 3.960 -0.001 0.000 0.312 92 G C -1.437 173.551 174.900 0.147 0.000 1.126 92 G CA -0.522 44.633 45.100 0.093 0.000 0.865 92 G HN 0.455 nan 8.290 nan 0.000 0.474 93 V N 2.497 122.514 119.914 0.171 0.000 2.409 93 V HA 0.323 4.443 4.120 -0.001 0.000 0.290 93 V C 0.103 176.286 176.094 0.148 0.000 1.017 93 V CA -0.994 61.399 62.300 0.155 0.000 0.841 93 V CB 1.561 33.536 31.823 0.253 0.000 1.003 93 V HN 0.789 nan 8.190 nan 0.000 0.426 94 K N 3.831 124.306 120.400 0.125 0.000 2.219 94 K HA 0.344 4.663 4.320 -0.001 0.000 0.280 94 K C 0.669 177.492 176.600 0.372 0.000 1.104 94 K CA -0.209 56.198 56.287 0.200 0.000 0.925 94 K CB 0.942 33.545 32.500 0.171 0.000 1.261 94 K HN 0.667 nan 8.250 nan 0.000 0.445 95 V N 2.314 122.422 119.914 0.324 0.000 3.643 95 V HA 0.281 4.400 4.120 -0.001 0.000 0.280 95 V C 0.187 176.510 176.094 0.383 0.000 1.351 95 V CA -0.227 62.255 62.300 0.304 0.000 1.073 95 V CB -0.282 31.599 31.823 0.095 0.000 0.863 95 V HN 0.439 nan 8.190 nan 0.000 0.436 96 L N 2.487 123.865 121.223 0.258 0.000 2.329 96 L HA 0.585 4.924 4.340 -0.001 0.000 0.279 96 L C -0.117 176.580 176.870 -0.288 0.000 1.014 96 L CA -0.816 54.049 54.840 0.041 0.000 0.814 96 L CB 1.715 43.765 42.059 -0.015 0.000 1.257 96 L HN 0.299 nan 8.230 nan 0.000 0.424 97 D N -0.085 119.974 120.400 -0.568 0.000 2.414 97 D HA -0.018 4.621 4.640 -0.001 0.000 0.259 97 D C 0.306 176.393 176.300 -0.355 0.000 1.269 97 D CA -0.421 53.093 54.000 -0.810 0.000 1.028 97 D CB 0.591 40.992 40.800 -0.665 0.000 1.093 97 D HN 0.365 nan 8.370 nan 0.000 0.545 98 D N -1.235 119.008 120.400 -0.261 0.000 2.392 98 D HA -0.058 4.582 4.640 -0.001 0.000 0.228 98 D C 0.353 176.594 176.300 -0.099 0.000 1.003 98 D CA 0.366 54.282 54.000 -0.141 0.000 0.917 98 D CB -0.195 40.550 40.800 -0.091 0.000 0.890 98 D HN 0.306 nan 8.370 nan 0.000 0.532 99 N N -0.410 118.222 118.700 -0.112 0.000 2.236 99 N HA 0.086 4.826 4.740 -0.001 0.000 0.196 99 N C 1.256 176.713 175.510 -0.088 0.000 1.114 99 N CA 0.493 53.498 53.050 -0.074 0.000 0.859 99 N CB 1.382 39.832 38.487 -0.062 0.000 0.982 99 N HN 0.167 nan 8.380 nan 0.000 0.493 100 G N 1.047 109.773 108.800 -0.122 0.000 2.143 100 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.249 100 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.249 100 G C 0.088 174.905 174.900 -0.139 0.000 0.981 100 G CA 0.625 45.632 45.100 -0.155 0.000 0.665 100 G HN 0.500 nan 8.290 nan 0.000 0.528 101 S N -0.975 114.658 115.700 -0.112 0.000 2.621 101 S HA 0.952 5.421 4.470 -0.001 0.000 0.302 101 S C 0.027 174.603 174.600 -0.040 0.000 1.093 101 S CA 0.083 58.237 58.200 -0.076 0.000 1.017 101 S CB 2.888 66.049 63.200 -0.066 0.000 1.077 101 S HN 1.902 nan 8.310 nan 0.000 0.517 102 G N 0.822 109.619 108.800 -0.005 0.000 2.703 102 G HA2 0.508 4.468 3.960 -0.001 0.000 0.294 102 G HA3 0.508 4.468 3.960 -0.001 0.000 0.294 102 G C -1.486 173.417 174.900 0.005 0.000 1.451 102 G CA -0.912 44.227 45.100 0.065 0.000 0.869 102 G HN 0.940 nan 8.290 nan 0.000 0.516 103 Q N 0.647 120.453 119.800 0.010 0.000 2.306 103 Q HA 0.239 4.579 4.340 -0.001 0.000 0.241 103 Q C -0.089 175.935 176.000 0.039 0.000 0.948 103 Q CA -0.594 55.182 55.803 -0.045 0.000 0.886 103 Q CB 1.129 29.846 28.738 -0.034 0.000 1.227 103 Q HN 0.507 nan 8.270 nan 0.000 0.457 104 Y N 1.587 121.857 120.300 -0.051 0.000 2.256 104 Y HA -0.246 4.304 4.550 -0.001 0.000 0.288 104 Y C 2.817 178.659 175.900 -0.096 0.000 1.155 104 Y CA 1.575 59.634 58.100 -0.068 0.000 1.203 104 Y CB -0.662 37.761 38.460 -0.062 0.000 0.980 104 Y HN 0.843 nan 8.280 nan 0.000 0.530 105 S N -1.414 114.325 115.700 0.065 0.000 2.368 105 S HA -0.215 4.255 4.470 -0.001 0.000 0.225 105 S C 2.157 176.677 174.600 -0.134 0.000 1.030 105 S CA 1.711 59.891 58.200 -0.033 0.000 0.999 105 S CB -1.170 62.006 63.200 -0.039 0.000 0.844 105 S HN 0.563 nan 8.310 nan 0.000 0.459 106 T N 0.512 114.955 114.554 -0.186 0.000 2.985 106 T HA 0.191 4.541 4.350 -0.001 0.000 0.266 106 T C 1.767 176.213 174.700 -0.422 0.000 1.076 106 T CA 0.682 62.520 62.100 -0.437 0.000 1.135 106 T CB -0.668 67.911 68.868 -0.481 0.000 0.890 106 T HN 0.443 nan 8.240 nan 0.000 0.480 107 I N 0.452 120.923 120.570 -0.164 0.000 2.226 107 I HA -0.047 4.123 4.170 -0.001 0.000 0.245 107 I C 2.424 178.473 176.117 -0.113 0.000 1.100 107 I CA 1.270 62.518 61.300 -0.086 0.000 1.374 107 I CB -0.264 37.767 38.000 0.050 0.000 1.057 107 I HN 0.277 nan 8.210 nan 0.000 0.413 108 I N 0.629 121.131 120.570 -0.114 0.000 2.179 108 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 108 I C 2.801 178.853 176.117 -0.109 0.000 1.088 108 I CA 1.313 62.548 61.300 -0.108 0.000 1.357 108 I CB -0.444 37.496 38.000 -0.100 0.000 1.051 108 I HN 0.175 nan 8.210 nan 0.000 0.409 109 A N 0.902 123.616 122.820 -0.177 0.000 1.908 109 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 109 A C 2.429 179.982 177.584 -0.053 0.000 1.181 109 A CA 2.041 53.986 52.037 -0.152 0.000 0.627 109 A CB -1.502 17.312 19.000 -0.311 0.000 0.818 109 A HN 0.478 nan 8.150 nan 0.000 0.445 110 G N -0.885 107.799 108.800 -0.193 0.000 2.422 110 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 110 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 110 G C 1.642 176.627 174.900 0.142 0.000 1.146 110 G CA 1.198 46.348 45.100 0.083 0.000 0.769 110 G HN 0.479 nan 8.290 nan 0.000 0.547 111 M N 0.372 119.992 119.600 0.032 0.000 2.132 111 M HA -0.010 4.469 4.480 -0.001 0.000 0.263 111 M C 2.054 178.351 176.300 -0.005 0.000 1.065 111 M CA 1.206 56.508 55.300 0.005 0.000 1.122 111 M CB -0.237 32.344 32.600 -0.031 0.000 1.365 111 M HN 0.052 nan 8.290 nan 0.000 0.411 112 D N 0.132 120.538 120.400 0.011 0.000 2.144 112 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 112 D C 1.653 177.962 176.300 0.014 0.000 0.984 112 D CA 1.141 55.140 54.000 -0.001 0.000 0.834 112 D CB -0.327 40.479 40.800 0.009 0.000 0.955 112 D HN 0.293 nan 8.370 nan 0.000 0.465 113 F N 1.368 121.299 119.950 -0.031 0.000 2.102 113 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 113 F C 2.149 177.876 175.800 -0.120 0.000 1.105 113 F CA 1.081 59.066 58.000 -0.026 0.000 1.239 113 F CB -0.206 38.837 39.000 0.070 0.000 0.991 113 F HN -0.221 nan 8.300 nan 0.000 0.474 114 V N 0.804 120.609 119.914 -0.182 0.000 2.407 114 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 114 V C 2.783 178.580 176.094 -0.495 0.000 1.055 114 V CA 1.713 63.684 62.300 -0.549 0.000 1.049 114 V CB -1.602 29.906 31.823 -0.525 0.000 0.662 114 V HN 0.518 nan 8.190 nan 0.000 0.455 115 A N -0.818 121.829 122.820 -0.288 0.000 1.978 115 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 115 A C 2.538 179.989 177.584 -0.221 0.000 1.170 115 A CA 2.410 54.322 52.037 -0.207 0.000 0.636 115 A CB -0.547 18.376 19.000 -0.129 0.000 0.810 115 A HN 0.505 nan 8.150 nan 0.000 0.448 116 S N -0.961 114.567 115.700 -0.285 0.000 2.387 116 S HA -0.103 4.366 4.470 -0.001 0.000 0.221 116 S C 1.788 176.179 174.600 -0.347 0.000 1.041 116 S CA 1.206 59.243 58.200 -0.272 0.000 0.959 116 S CB -0.360 62.692 63.200 -0.246 0.000 0.843 116 S HN 0.586 nan 8.310 nan 0.000 0.488 117 D N 1.503 121.544 120.400 -0.599 0.000 2.182 117 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 117 D C 1.989 178.134 176.300 -0.259 0.000 0.986 117 D CA 1.530 55.191 54.000 -0.564 0.000 0.847 117 D CB -0.160 40.062 40.800 -0.964 0.000 0.942 117 D HN 0.689 nan 8.370 nan 0.000 0.467 118 K N -0.131 120.146 120.400 -0.204 0.000 2.211 118 K HA -0.140 4.180 4.320 -0.001 0.000 0.204 118 K C 1.515 178.098 176.600 -0.029 0.000 1.047 118 K CA 1.512 57.795 56.287 -0.007 0.000 0.935 118 K CB -0.462 32.039 32.500 0.002 0.000 0.728 118 K HN 0.205 nan 8.250 nan 0.000 0.452 119 N N 1.068 119.716 118.700 -0.086 0.000 2.453 119 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 119 N C 0.085 175.561 175.510 -0.056 0.000 1.041 119 N CA 1.118 54.129 53.050 -0.065 0.000 0.900 119 N CB -0.129 38.310 38.487 -0.080 0.000 0.961 119 N HN 0.532 nan 8.380 nan 0.000 0.443 120 N N -0.158 118.497 118.700 -0.075 0.000 2.275 120 N HA 0.153 4.893 4.740 -0.001 0.000 0.236 120 N C -0.676 174.801 175.510 -0.056 0.000 1.154 120 N CA -0.197 52.816 53.050 -0.063 0.000 0.866 120 N CB 0.591 39.032 38.487 -0.076 0.000 1.093 120 N HN -0.100 nan 8.380 nan 0.000 0.515 121 R N 0.272 120.752 120.500 -0.033 0.000 2.778 121 R HA 0.349 4.689 4.340 -0.001 0.000 0.277 121 R C -0.926 175.407 176.300 0.054 0.000 0.977 121 R CA -0.728 55.371 56.100 -0.002 0.000 0.950 121 R CB 0.849 31.145 30.300 -0.007 0.000 1.165 121 R HN 0.082 nan 8.270 nan 0.000 0.474 122 N N 0.485 119.235 118.700 0.082 0.000 2.558 122 N HA 0.166 4.906 4.740 -0.001 0.000 0.233 122 N C -1.247 174.315 175.510 0.087 0.000 1.038 122 N CA -0.162 52.928 53.050 0.068 0.000 0.934 122 N CB 0.286 38.803 38.487 0.050 0.000 1.175 122 N HN 0.421 nan 8.380 nan 0.000 0.512 123 c N 5.564 124.212 118.600 0.081 0.000 3.335 123 c HA 0.309 4.879 4.570 -0.001 0.000 0.217 123 c C -1.002 173.114 174.090 0.044 0.000 1.330 123 c CA -1.091 55.283 56.329 0.075 0.000 1.470 123 c CB 0.362 42.945 42.510 0.122 0.000 1.806 123 c HN 0.633 nan 8.230 nan 0.000 0.468 124 P HA -0.173 nan 4.420 nan 0.000 0.216 124 P C 1.379 178.682 177.300 0.005 0.000 1.154 124 P CA 1.531 64.638 63.100 0.012 0.000 0.865 124 P CB 0.269 31.972 31.700 0.005 0.000 0.789 125 K N -1.626 118.775 120.400 0.002 0.000 2.426 125 K HA 0.368 4.688 4.320 -0.001 0.000 0.193 125 K C 0.880 177.481 176.600 0.001 0.000 1.028 125 K CA 0.467 56.749 56.287 -0.008 0.000 1.047 125 K CB -0.073 32.415 32.500 -0.020 0.000 0.821 125 K HN 0.260 nan 8.250 nan 0.000 0.513 126 G N -1.103 107.709 108.800 0.021 0.000 2.357 126 G HA2 0.028 3.988 3.960 -0.001 0.000 0.643 126 G HA3 0.028 3.988 3.960 -0.001 0.000 0.643 126 G C -1.655 173.285 174.900 0.066 0.000 1.358 126 G CA -0.937 44.184 45.100 0.035 0.000 0.986 126 G HN -0.122 nan 8.290 nan 0.000 0.620 127 V N -0.166 119.801 119.914 0.089 0.000 2.604 127 V HA 0.784 4.903 4.120 -0.001 0.000 0.305 127 V C 0.187 176.362 176.094 0.135 0.000 1.043 127 V CA -0.777 61.614 62.300 0.152 0.000 0.888 127 V CB 1.658 33.604 31.823 0.206 0.000 0.995 127 V HN 0.976 nan 8.190 nan 0.000 0.429 128 V N 2.606 122.618 119.914 0.163 0.000 2.769 128 V HA 0.924 5.044 4.120 -0.001 0.000 0.312 128 V C 0.024 176.233 176.094 0.191 0.000 1.061 128 V CA -0.597 61.783 62.300 0.133 0.000 0.931 128 V CB 2.078 33.957 31.823 0.093 0.000 1.010 128 V HN 1.043 nan 8.190 nan 0.000 0.433 129 A N 1.996 124.901 122.820 0.142 0.000 2.343 129 A HA 0.780 5.100 4.320 -0.001 0.000 0.308 129 A C -0.470 177.181 177.584 0.111 0.000 1.092 129 A CA -0.462 51.667 52.037 0.154 0.000 0.751 129 A CB 1.743 20.798 19.000 0.092 0.000 1.203 129 A HN 0.710 nan 8.150 nan 0.000 0.452 130 S N 1.842 117.613 115.700 0.117 0.000 2.456 130 S HA 0.631 5.101 4.470 -0.001 0.000 0.316 130 S C -1.089 173.567 174.600 0.094 0.000 1.089 130 S CA -0.373 57.880 58.200 0.088 0.000 1.101 130 S CB -0.073 63.168 63.200 0.070 0.000 0.995 130 S HN 0.538 nan 8.310 nan 0.000 0.468 131 L N 4.724 125.997 121.223 0.083 0.000 2.356 131 L HA 0.407 4.747 4.340 -0.001 0.000 0.264 131 L C 0.181 177.108 176.870 0.096 0.000 1.029 131 L CA -0.007 54.886 54.840 0.087 0.000 0.897 131 L CB 1.574 43.672 42.059 0.065 0.000 1.256 131 L HN 0.518 nan 8.230 nan 0.000 0.444 132 S N 5.361 121.140 115.700 0.131 0.000 3.965 132 S HA 0.567 5.036 4.470 -0.001 0.000 0.195 132 S C -0.189 174.522 174.600 0.185 0.000 1.449 132 S CA -0.401 57.899 58.200 0.167 0.000 0.965 132 S CB -0.456 62.865 63.200 0.202 0.000 1.459 132 S HN 0.434 nan 8.310 nan 0.000 0.476 133 L N -1.975 119.316 121.223 0.113 0.000 2.765 133 L HA 1.054 5.394 4.340 -0.001 0.000 0.263 133 L C -0.335 176.587 176.870 0.088 0.000 1.068 133 L CA -0.823 54.066 54.840 0.083 0.000 0.903 133 L CB 1.056 43.161 42.059 0.077 0.000 1.512 133 L HN 0.413 nan 8.230 nan 0.000 0.404 134 G N -1.736 107.130 108.800 0.112 0.000 2.328 134 G HA2 0.606 4.566 3.960 -0.001 0.000 0.299 134 G HA3 0.606 4.566 3.960 -0.001 0.000 0.299 134 G C -1.061 173.972 174.900 0.222 0.000 1.435 134 G CA 0.270 45.469 45.100 0.165 0.000 0.865 134 G HN 1.482 nan 8.290 nan 0.000 0.601 135 G N -1.529 107.471 108.800 0.334 0.000 2.664 135 G HA2 0.818 4.778 3.960 -0.001 0.000 0.303 135 G HA3 0.818 4.778 3.960 -0.001 0.000 0.303 135 G C 0.382 175.513 174.900 0.386 0.000 1.243 135 G CA 0.482 45.783 45.100 0.334 0.000 0.826 135 G HN 1.758 nan 8.290 nan 0.000 0.498 136 G N -1.343 107.606 108.800 0.249 0.000 2.614 136 G HA2 0.387 4.347 3.960 -0.001 0.000 0.239 136 G HA3 0.387 4.347 3.960 -0.001 0.000 0.239 136 G C -0.144 174.850 174.900 0.157 0.000 1.240 136 G CA -0.028 45.130 45.100 0.096 0.000 0.842 136 G HN 0.800 nan 8.290 nan 0.000 0.584 137 Y N 0.647 120.909 120.300 -0.064 0.000 2.811 137 Y HA 0.286 4.835 4.550 -0.001 0.000 0.334 137 Y C 0.651 176.555 175.900 0.007 0.000 1.247 137 Y CA 1.141 59.217 58.100 -0.040 0.000 1.526 137 Y CB 0.601 39.011 38.460 -0.082 0.000 1.284 137 Y HN 0.501 nan 8.280 nan 0.000 0.586 138 S N 3.670 118.906 115.700 -0.773 0.000 2.689 138 S HA 0.252 4.721 4.470 -0.001 0.000 0.274 138 S C 0.390 174.528 174.600 -0.770 0.000 1.176 138 S CA -0.220 57.649 58.200 -0.551 0.000 1.014 138 S CB 0.510 63.463 63.200 -0.411 0.000 1.071 138 S HN 0.900 nan 8.310 nan 0.000 0.478 139 S N 3.703 119.087 115.700 -0.526 0.000 2.399 139 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 139 S C 1.734 176.193 174.600 -0.234 0.000 1.022 139 S CA 1.488 59.496 58.200 -0.320 0.000 0.983 139 S CB -0.516 62.659 63.200 -0.042 0.000 0.803 139 S HN 0.599 nan 8.310 nan 0.000 0.480 140 S N 1.385 116.958 115.700 -0.212 0.000 2.368 140 S HA 0.014 4.483 4.470 -0.001 0.000 0.224 140 S C 1.949 176.412 174.600 -0.229 0.000 1.029 140 S CA 1.146 59.244 58.200 -0.170 0.000 0.988 140 S CB -0.517 62.609 63.200 -0.123 0.000 0.838 140 S HN 0.431 nan 8.310 nan 0.000 0.462 141 V N 2.729 122.425 119.914 -0.363 0.000 2.358 141 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 141 V C 2.075 177.994 176.094 -0.291 0.000 1.047 141 V CA 1.552 63.606 62.300 -0.411 0.000 1.035 141 V CB -0.848 30.535 31.823 -0.734 0.000 0.658 141 V HN 0.373 nan 8.190 nan 0.000 0.452 142 N N 0.015 118.533 118.700 -0.304 0.000 2.120 142 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 142 N C 2.127 177.558 175.510 -0.132 0.000 1.024 142 N CA 1.756 54.685 53.050 -0.203 0.000 0.852 142 N CB -0.553 37.808 38.487 -0.211 0.000 1.003 142 N HN 0.395 nan 8.380 nan 0.000 0.424 143 S N -0.079 115.542 115.700 -0.132 0.000 2.382 143 S HA -0.039 4.431 4.470 -0.001 0.000 0.228 143 S C 1.910 176.461 174.600 -0.081 0.000 1.027 143 S CA 1.261 59.408 58.200 -0.087 0.000 0.991 143 S CB -0.303 62.849 63.200 -0.079 0.000 0.823 143 S HN 0.407 nan 8.310 nan 0.000 0.469 144 A N 1.123 123.881 122.820 -0.103 0.000 1.898 144 A HA 0.232 4.552 4.320 -0.001 0.000 0.216 144 A C 2.433 179.973 177.584 -0.074 0.000 1.181 144 A CA 1.757 53.741 52.037 -0.087 0.000 0.620 144 A CB -1.267 17.671 19.000 -0.105 0.000 0.819 144 A HN 0.724 nan 8.150 nan 0.000 0.442 145 A N -0.160 122.611 122.820 -0.081 0.000 1.930 145 A HA 0.207 4.526 4.320 -0.001 0.000 0.217 145 A C 2.478 180.037 177.584 -0.041 0.000 1.175 145 A CA 1.906 53.908 52.037 -0.057 0.000 0.627 145 A CB -0.930 18.035 19.000 -0.059 0.000 0.815 145 A HN 1.006 nan 8.150 nan 0.000 0.443 146 A N -0.207 122.587 122.820 -0.044 0.000 1.933 146 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 146 A C 2.257 179.824 177.584 -0.029 0.000 1.175 146 A CA 1.441 53.460 52.037 -0.030 0.000 0.628 146 A CB -0.449 18.534 19.000 -0.028 0.000 0.814 146 A HN 0.533 nan 8.150 nan 0.000 0.444 147 R N -1.250 119.227 120.500 -0.038 0.000 2.073 147 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 147 R C 2.121 178.398 176.300 -0.039 0.000 1.134 147 R CA 1.422 57.499 56.100 -0.038 0.000 0.952 147 R CB -0.617 29.657 30.300 -0.043 0.000 0.850 147 R HN 0.483 nan 8.270 nan 0.000 0.433 148 L N 1.449 122.646 121.223 -0.044 0.000 2.012 148 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 148 L C 2.405 179.255 176.870 -0.033 0.000 1.073 148 L CA 1.878 56.689 54.840 -0.048 0.000 0.748 148 L CB -0.634 41.396 42.059 -0.048 0.000 0.891 148 L HN 0.069 nan 8.230 nan 0.000 0.431 149 Q N -0.823 118.964 119.800 -0.021 0.000 2.050 149 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 149 Q C 2.518 178.512 176.000 -0.009 0.000 0.980 149 Q CA 2.287 58.085 55.803 -0.008 0.000 0.840 149 Q CB -0.678 28.059 28.738 -0.002 0.000 0.898 149 Q HN 0.570 nan 8.270 nan 0.000 0.424 150 S N -0.673 115.019 115.700 -0.014 0.000 2.399 150 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 150 S C 1.795 176.384 174.600 -0.018 0.000 1.022 150 S CA 1.481 59.672 58.200 -0.014 0.000 0.983 150 S CB -0.580 62.610 63.200 -0.016 0.000 0.803 150 S HN 0.638 nan 8.310 nan 0.000 0.480 151 S N -0.234 115.450 115.700 -0.027 0.000 2.555 151 S HA 0.297 4.767 4.470 -0.001 0.000 0.230 151 S C 1.388 175.972 174.600 -0.027 0.000 0.978 151 S CA 0.938 59.117 58.200 -0.034 0.000 0.934 151 S CB -0.430 62.739 63.200 -0.053 0.000 0.766 151 S HN 1.378 nan 8.310 nan 0.000 0.533 152 G N -0.380 108.410 108.800 -0.016 0.000 2.141 152 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.164 152 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.164 152 G C -0.246 174.657 174.900 0.005 0.000 1.009 152 G CA -0.205 44.892 45.100 -0.005 0.000 0.677 152 G HN 0.668 nan 8.290 nan 0.000 0.508 153 V N 2.049 121.965 119.914 0.002 0.000 2.513 153 V HA 0.681 4.801 4.120 -0.001 0.000 0.299 153 V C 0.701 176.812 176.094 0.028 0.000 1.035 153 V CA -0.979 61.333 62.300 0.020 0.000 0.889 153 V CB 1.836 33.657 31.823 -0.003 0.000 0.988 153 V HN 0.402 nan 8.190 nan 0.000 0.440 154 M N 5.687 125.315 119.600 0.046 0.000 2.220 154 M HA 0.316 4.795 4.480 -0.001 0.000 0.343 154 M C -1.015 175.316 176.300 0.052 0.000 1.470 154 M CA 0.165 55.494 55.300 0.048 0.000 1.161 154 M CB 0.676 33.309 32.600 0.056 0.000 1.737 154 M HN 0.442 nan 8.290 nan 0.000 0.464 155 V N 5.788 125.726 119.914 0.040 0.000 2.383 155 V HA 0.603 4.723 4.120 -0.001 0.000 0.275 155 V C 0.278 176.397 176.094 0.042 0.000 1.036 155 V CA -0.752 61.571 62.300 0.038 0.000 0.889 155 V CB 0.814 32.649 31.823 0.020 0.000 0.985 155 V HN 0.909 nan 8.190 nan 0.000 0.459 156 A N 5.445 128.294 122.820 0.050 0.000 2.318 156 A HA 0.892 5.211 4.320 -0.001 0.000 0.317 156 A C -0.502 177.110 177.584 0.046 0.000 1.159 156 A CA -0.537 51.529 52.037 0.048 0.000 0.799 156 A CB 1.587 20.621 19.000 0.058 0.000 1.194 156 A HN 1.302 nan 8.150 nan 0.000 0.479 157 V N -0.263 119.672 119.914 0.036 0.000 2.914 157 V HA 0.927 5.046 4.120 -0.001 0.000 0.314 157 V C 0.255 176.368 176.094 0.031 0.000 1.084 157 V CA -0.564 61.758 62.300 0.037 0.000 0.963 157 V CB 1.210 33.049 31.823 0.027 0.000 1.025 157 V HN 1.703 nan 8.190 nan 0.000 0.432 158 A N 2.532 125.378 122.820 0.043 0.000 2.425 158 A HA 0.728 5.048 4.320 -0.001 0.000 0.249 158 A C 1.428 179.017 177.584 0.009 0.000 1.084 158 A CA 0.191 52.250 52.037 0.037 0.000 0.781 158 A CB 0.780 19.817 19.000 0.062 0.000 1.019 158 A HN 2.118 nan 8.150 nan 0.000 0.490 159 A N 1.916 124.723 122.820 -0.020 0.000 2.014 159 A HA 0.464 4.783 4.320 -0.001 0.000 0.218 159 A C 1.423 178.956 177.584 -0.085 0.000 1.163 159 A CA 1.507 53.513 52.037 -0.051 0.000 0.652 159 A CB -0.808 18.132 19.000 -0.100 0.000 0.808 159 A HN 2.816 nan 8.150 nan 0.000 0.449 160 G N -1.367 107.391 108.800 -0.069 0.000 2.539 160 G HA2 0.007 3.966 3.960 -0.001 0.000 0.686 160 G HA3 0.007 3.966 3.960 -0.001 0.000 0.686 160 G C -0.811 174.044 174.900 -0.075 0.000 1.258 160 G CA -0.277 44.728 45.100 -0.159 0.000 0.846 160 G HN 0.238 nan 8.290 nan 0.000 0.647 161 N N 1.029 119.690 118.700 -0.064 0.000 2.538 161 N HA 0.145 4.885 4.740 -0.001 0.000 0.291 161 N C 0.506 176.046 175.510 0.050 0.000 1.323 161 N CA -0.411 52.694 53.050 0.091 0.000 0.934 161 N CB 0.338 38.824 38.487 -0.002 0.000 1.255 161 N HN 0.539 nan 8.380 nan 0.000 0.509 162 N N 0.944 119.607 118.700 -0.062 0.000 2.203 162 N HA -0.022 4.717 4.740 -0.001 0.000 0.207 162 N C 0.077 175.622 175.510 0.059 0.000 1.130 162 N CA -0.109 52.928 53.050 -0.023 0.000 0.861 162 N CB 0.300 38.717 38.487 -0.116 0.000 1.005 162 N HN 0.130 nan 8.380 nan 0.000 0.507 163 N N 0.961 119.724 118.700 0.105 0.000 2.716 163 N HA -0.228 4.512 4.740 -0.001 0.000 0.250 163 N C -0.948 174.686 175.510 0.207 0.000 1.033 163 N CA 0.726 53.900 53.050 0.206 0.000 0.727 163 N CB -0.964 37.643 38.487 0.200 0.000 0.950 163 N HN 0.480 nan 8.380 nan 0.000 0.541 164 A N -0.613 122.168 122.820 -0.066 0.000 2.524 164 A HA 0.519 4.839 4.320 -0.001 0.000 0.286 164 A C -0.944 176.225 177.584 -0.692 0.000 1.203 164 A CA -0.458 51.439 52.037 -0.233 0.000 0.736 164 A CB 0.932 19.963 19.000 0.052 0.000 1.322 164 A HN 0.262 nan 8.150 nan 0.000 0.424 165 D N 0.766 120.871 120.400 -0.492 0.000 2.371 165 D HA 0.353 4.993 4.640 -0.001 0.000 0.256 165 D C 1.233 177.503 176.300 -0.051 0.000 1.193 165 D CA 0.685 54.458 54.000 -0.378 0.000 0.881 165 D CB 1.494 42.218 40.800 -0.128 0.000 1.143 165 D HN 0.563 nan 8.370 nan 0.000 0.473 166 A N 4.658 127.448 122.820 -0.049 0.000 2.225 166 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 166 A C 1.917 179.620 177.584 0.198 0.000 1.164 166 A CA 1.099 53.213 52.037 0.128 0.000 0.710 166 A CB -0.290 18.726 19.000 0.026 0.000 0.780 166 A HN 0.735 nan 8.150 nan 0.000 0.473 167 R N -0.004 120.555 120.500 0.099 0.000 2.249 167 R HA -0.077 4.262 4.340 -0.001 0.000 0.230 167 R C 0.823 177.152 176.300 0.049 0.000 1.121 167 R CA 1.978 58.118 56.100 0.066 0.000 0.997 167 R CB -0.926 29.379 30.300 0.008 0.000 0.867 167 R HN 0.595 nan 8.270 nan 0.000 0.465 168 N N -1.009 117.701 118.700 0.016 0.000 2.268 168 N HA 0.113 4.853 4.740 -0.001 0.000 0.204 168 N C -1.123 174.133 175.510 -0.422 0.000 1.124 168 N CA -0.267 52.656 53.050 -0.211 0.000 0.838 168 N CB 0.349 38.618 38.487 -0.364 0.000 0.994 168 N HN 0.128 nan 8.380 nan 0.000 0.489 169 Y N -0.613 119.769 120.300 0.136 0.000 2.545 169 Y HA 0.494 5.044 4.550 -0.001 0.000 0.348 169 Y C -0.115 175.836 175.900 0.085 0.000 1.002 169 Y CA -0.978 57.191 58.100 0.115 0.000 1.039 169 Y CB 1.896 40.396 38.460 0.066 0.000 1.271 169 Y HN -0.261 nan 8.280 nan 0.000 0.467 170 S N 2.525 118.328 115.700 0.172 0.000 2.542 170 S HA 0.353 4.822 4.470 -0.001 0.000 0.293 170 S C -2.411 172.190 174.600 0.002 0.000 1.089 170 S CA -1.323 56.869 58.200 -0.014 0.000 0.961 170 S CB 2.105 65.148 63.200 -0.263 0.000 1.062 170 S HN 0.491 nan 8.310 nan 0.000 0.483 171 P HA 0.153 nan 4.420 nan 0.000 0.255 171 P C 0.935 178.235 177.300 -0.000 0.000 1.301 171 P CA 0.107 63.169 63.100 -0.064 0.000 0.817 171 P CB -0.140 31.516 31.700 -0.073 0.000 1.259 172 A N 1.856 124.706 122.820 0.049 0.000 1.917 172 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 172 A C 2.321 179.946 177.584 0.068 0.000 1.182 172 A CA 2.509 54.583 52.037 0.061 0.000 0.633 172 A CB -1.515 17.539 19.000 0.090 0.000 0.819 172 A HN 0.427 nan 8.150 nan 0.000 0.448 173 S N -0.450 115.312 115.700 0.103 0.000 2.607 173 S HA 0.041 4.511 4.470 -0.001 0.000 0.224 173 S C 0.605 175.261 174.600 0.093 0.000 0.969 173 S CA 0.597 58.872 58.200 0.124 0.000 0.927 173 S CB -0.247 63.092 63.200 0.231 0.000 0.772 173 S HN 0.519 nan 8.310 nan 0.000 0.533 174 E N 3.059 123.285 120.200 0.043 0.000 2.265 174 E HA 0.250 4.600 4.350 -0.001 0.000 0.272 174 E C -1.900 174.717 176.600 0.028 0.000 1.067 174 E CA -2.417 53.997 56.400 0.023 0.000 0.900 174 E CB 0.854 30.545 29.700 -0.016 0.000 1.017 174 E HN 0.100 nan 8.360 nan 0.000 0.431 175 P HA -0.158 nan 4.420 nan 0.000 0.218 175 P C 0.869 178.183 177.300 0.023 0.000 1.148 175 P CA 1.490 64.608 63.100 0.030 0.000 0.822 175 P CB 0.145 31.864 31.700 0.032 0.000 0.784 176 S N -1.623 114.088 115.700 0.018 0.000 2.515 176 S HA 0.019 4.488 4.470 -0.001 0.000 0.231 176 S C 0.993 175.603 174.600 0.016 0.000 0.987 176 S CA 0.310 58.520 58.200 0.016 0.000 0.936 176 S CB -1.483 61.723 63.200 0.009 0.000 0.766 176 S HN 0.068 nan 8.310 nan 0.000 0.528 177 V N -1.843 118.080 119.914 0.015 0.000 3.503 177 V HA 0.585 4.704 4.120 -0.001 0.000 0.294 177 V C 0.347 176.456 176.094 0.024 0.000 1.102 177 V CA -1.405 60.905 62.300 0.017 0.000 0.979 177 V CB 0.712 32.541 31.823 0.011 0.000 1.240 177 V HN 0.277 nan 8.190 nan 0.000 0.444 178 c N 1.413 120.030 118.600 0.027 0.000 2.239 178 c HA 0.657 5.226 4.570 -0.001 0.000 0.323 178 c C 0.579 174.679 174.090 0.017 0.000 1.205 178 c CA 0.005 56.351 56.329 0.029 0.000 1.584 178 c CB -0.855 41.681 42.510 0.043 0.000 2.201 178 c HN 0.981 nan 8.230 nan 0.000 0.475 179 T N 5.319 119.874 114.554 0.002 0.000 2.743 179 T HA 0.374 4.724 4.350 -0.001 0.000 0.293 179 T C -0.104 174.558 174.700 -0.065 0.000 0.945 179 T CA -0.169 61.919 62.100 -0.020 0.000 1.030 179 T CB 0.763 69.621 68.868 -0.017 0.000 0.912 179 T HN 0.494 nan 8.240 nan 0.000 0.483 180 V N 3.487 123.361 119.914 -0.068 0.000 2.370 180 V HA 0.667 4.786 4.120 -0.001 0.000 0.283 180 V C 0.894 176.868 176.094 -0.199 0.000 1.023 180 V CA -0.792 61.439 62.300 -0.115 0.000 0.857 180 V CB 1.428 33.238 31.823 -0.022 0.000 0.985 180 V HN 0.992 nan 8.190 nan 0.000 0.443 181 G N 2.878 111.386 108.800 -0.487 0.000 2.522 181 G HA2 0.733 4.692 3.960 -0.001 0.000 0.304 181 G HA3 0.733 4.692 3.960 -0.001 0.000 0.304 181 G C -0.490 174.311 174.900 -0.165 0.000 1.210 181 G CA -0.210 44.527 45.100 -0.605 0.000 0.960 181 G HN 1.078 nan 8.290 nan 0.000 0.497 182 A N -0.285 122.624 122.820 0.147 0.000 2.355 182 A HA 0.849 5.169 4.320 -0.001 0.000 0.324 182 A C 0.180 177.962 177.584 0.330 0.000 1.117 182 A CA -0.093 52.106 52.037 0.271 0.000 0.785 182 A CB 1.522 20.696 19.000 0.290 0.000 1.254 182 A HN 1.701 nan 8.150 nan 0.000 0.453 183 S N 0.486 116.348 115.700 0.270 0.000 2.632 183 S HA 0.788 5.258 4.470 -0.001 0.000 0.289 183 S C -0.907 173.840 174.600 0.245 0.000 1.115 183 S CA -0.452 57.857 58.200 0.181 0.000 0.889 183 S CB 1.628 64.922 63.200 0.157 0.000 1.116 183 S HN 0.863 nan 8.310 nan 0.000 0.486 184 D N -0.760 119.699 120.400 0.099 0.000 2.494 184 D HA 0.335 4.975 4.640 -0.001 0.000 0.259 184 D C 1.227 177.218 176.300 -0.514 0.000 1.109 184 D CA -1.092 52.884 54.000 -0.039 0.000 1.040 184 D CB 0.491 41.257 40.800 -0.056 0.000 1.175 184 D HN 0.674 nan 8.370 nan 0.000 0.584 185 R N -0.924 118.809 120.500 -1.280 0.000 2.293 185 R HA -0.112 4.228 4.340 -0.001 0.000 0.219 185 R C 0.304 176.032 176.300 -0.953 0.000 1.091 185 R CA 1.014 56.107 56.100 -1.679 0.000 1.004 185 R CB -0.649 28.491 30.300 -1.933 0.000 0.865 185 R HN 0.484 nan 8.270 nan 0.000 0.469 186 Y N 1.068 121.155 120.300 -0.354 0.000 2.571 186 Y HA 0.208 4.758 4.550 -0.001 0.000 0.275 186 Y C -0.315 175.499 175.900 -0.142 0.000 1.179 186 Y CA -0.535 57.444 58.100 -0.203 0.000 1.242 186 Y CB 0.463 38.821 38.460 -0.169 0.000 1.126 186 Y HN 0.065 nan 8.280 nan 0.000 0.524 187 D N 0.684 121.051 120.400 -0.056 0.000 2.835 187 D HA -0.198 4.442 4.640 -0.001 0.000 0.230 187 D C -0.225 176.043 176.300 -0.054 0.000 1.130 187 D CA 0.596 54.575 54.000 -0.035 0.000 0.738 187 D CB -0.892 39.890 40.800 -0.030 0.000 1.090 187 D HN 0.422 nan 8.370 nan 0.000 0.433 188 R N 0.090 120.561 120.500 -0.048 0.000 2.604 188 R HA 0.486 4.825 4.340 -0.001 0.000 0.287 188 R C 0.688 176.925 176.300 -0.105 0.000 0.970 188 R CA -0.920 55.133 56.100 -0.078 0.000 0.946 188 R CB 1.770 32.038 30.300 -0.053 0.000 1.127 188 R HN 0.017 nan 8.270 nan 0.000 0.473 189 R N 1.241 121.648 120.500 -0.155 0.000 2.570 189 R HA 0.035 4.374 4.340 -0.001 0.000 0.277 189 R C -0.589 175.638 176.300 -0.122 0.000 1.039 189 R CA 0.218 56.234 56.100 -0.138 0.000 1.065 189 R CB 0.549 30.772 30.300 -0.127 0.000 0.964 189 R HN 0.556 nan 8.270 nan 0.000 0.428 190 S N 2.192 117.790 115.700 -0.170 0.000 2.552 190 S HA -0.078 4.392 4.470 -0.001 0.000 0.289 190 S C 1.485 175.788 174.600 -0.495 0.000 1.304 190 S CA 0.112 58.035 58.200 -0.462 0.000 1.063 190 S CB 1.251 63.871 63.200 -0.966 0.000 0.848 190 S HN 0.828 nan 8.310 nan 0.000 0.499 191 S N 2.519 117.998 115.700 -0.369 0.000 2.420 191 S HA -0.203 4.266 4.470 -0.001 0.000 0.237 191 S C 1.321 175.875 174.600 -0.077 0.000 1.023 191 S CA 1.525 59.636 58.200 -0.150 0.000 0.991 191 S CB -0.700 62.488 63.200 -0.019 0.000 0.792 191 S HN 0.840 nan 8.310 nan 0.000 0.488 192 F N 1.333 121.338 119.950 0.091 0.000 2.776 192 F HA 0.525 5.052 4.527 -0.001 0.000 0.300 192 F C 0.884 176.737 175.800 0.088 0.000 1.116 192 F CA -0.736 57.312 58.000 0.079 0.000 1.375 192 F CB -0.888 38.147 39.000 0.058 0.000 1.109 192 F HN 0.118 nan 8.300 nan 0.000 0.585 193 S N 1.662 117.313 115.700 -0.082 0.000 2.533 193 S HA 0.120 4.590 4.470 -0.001 0.000 0.282 193 S C 0.196 174.910 174.600 0.190 0.000 1.304 193 S CA -0.428 57.846 58.200 0.124 0.000 1.063 193 S CB -0.322 62.926 63.200 0.080 0.000 0.881 193 S HN 0.504 nan 8.310 nan 0.000 0.493 194 N N 2.050 120.806 118.700 0.093 0.000 2.371 194 N HA 0.380 5.120 4.740 -0.001 0.000 0.243 194 N C -0.641 174.919 175.510 0.083 0.000 1.287 194 N CA 0.088 53.117 53.050 -0.034 0.000 0.911 194 N CB 0.377 38.760 38.487 -0.172 0.000 1.142 194 N HN 0.729 nan 8.380 nan 0.000 0.451 195 Y N -2.266 118.077 120.300 0.072 0.000 3.071 195 Y HA 0.820 5.370 4.550 -0.001 0.000 0.301 195 Y C 0.068 176.017 175.900 0.083 0.000 1.657 195 Y CA -0.872 57.290 58.100 0.104 0.000 1.078 195 Y CB 0.550 39.105 38.460 0.159 0.000 1.465 195 Y HN 0.699 nan 8.280 nan 0.000 0.496 196 G N -0.328 108.672 108.800 0.332 0.000 2.440 196 G HA2 0.184 4.144 3.960 -0.001 0.000 0.684 196 G HA3 0.184 4.144 3.960 -0.001 0.000 0.684 196 G C 0.257 175.232 174.900 0.124 0.000 1.309 196 G CA -0.157 45.053 45.100 0.185 0.000 0.931 196 G HN 1.514 nan 8.290 nan 0.000 0.612 197 S N -1.287 114.464 115.700 0.086 0.000 2.419 197 S HA -0.065 4.404 4.470 -0.001 0.000 0.233 197 S C 2.283 176.908 174.600 0.043 0.000 1.016 197 S CA 2.163 60.394 58.200 0.053 0.000 0.974 197 S CB 0.109 63.333 63.200 0.039 0.000 0.786 197 S HN 1.813 nan 8.310 nan 0.000 0.492 198 V N 0.606 120.544 119.914 0.041 0.000 3.041 198 V HA 0.249 4.369 4.120 -0.001 0.000 0.260 198 V C 0.625 176.730 176.094 0.018 0.000 1.105 198 V CA 0.368 62.687 62.300 0.032 0.000 1.125 198 V CB -0.636 31.210 31.823 0.039 0.000 0.730 198 V HN 0.402 nan 8.190 nan 0.000 0.479 199 L N 0.897 122.126 121.223 0.011 0.000 2.456 199 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 199 L C 1.316 178.181 176.870 -0.008 0.000 1.189 199 L CA 1.005 55.823 54.840 -0.037 0.000 0.846 199 L CB 0.417 42.422 42.059 -0.091 0.000 1.111 199 L HN 0.233 nan 8.230 nan 0.000 0.475 200 D N 1.853 122.238 120.400 -0.025 0.000 2.431 200 D HA 0.233 4.872 4.640 -0.001 0.000 0.227 200 D C -0.016 176.307 176.300 0.038 0.000 1.030 200 D CA 0.605 54.615 54.000 0.017 0.000 0.897 200 D CB 1.257 42.071 40.800 0.023 0.000 1.058 200 D HN 0.280 nan 8.370 nan 0.000 0.500 201 I N -0.917 119.648 120.570 -0.008 0.000 3.021 201 I HA 0.310 4.480 4.170 -0.001 0.000 0.305 201 I C -2.020 174.067 176.117 -0.050 0.000 1.434 201 I CA -0.699 60.640 61.300 0.065 0.000 0.969 201 I CB 2.069 40.116 38.000 0.078 0.000 1.328 201 I HN -0.350 nan 8.210 nan 0.000 0.486 202 F N 2.589 122.570 119.950 0.051 0.000 2.522 202 F HA 0.880 5.406 4.527 -0.001 0.000 0.324 202 F C 0.633 176.454 175.800 0.036 0.000 1.077 202 F CA -0.186 57.843 58.000 0.047 0.000 0.944 202 F CB 2.275 41.299 39.000 0.040 0.000 1.175 202 F HN 0.498 nan 8.300 nan 0.000 0.468 203 G N 1.440 110.353 108.800 0.188 0.000 2.672 203 G HA2 0.616 4.576 3.960 -0.001 0.000 0.292 203 G HA3 0.616 4.576 3.960 -0.001 0.000 0.292 203 G C -3.297 171.585 174.900 -0.029 0.000 1.375 203 G CA -2.014 43.112 45.100 0.044 0.000 0.890 203 G HN 0.221 nan 8.290 nan 0.000 0.476 204 P HA 0.225 nan 4.420 nan 0.000 0.267 204 P C 0.631 177.824 177.300 -0.179 0.000 1.209 204 P CA 0.482 63.351 63.100 -0.385 0.000 0.763 204 P CB 1.303 32.270 31.700 -1.222 0.000 0.816 205 G N 1.754 110.667 108.800 0.189 0.000 3.314 205 G HA2 0.046 4.006 3.960 -0.001 0.000 0.230 205 G HA3 0.046 4.006 3.960 -0.001 0.000 0.230 205 G C -0.119 175.054 174.900 0.455 0.000 1.058 205 G CA 0.117 45.401 45.100 0.306 0.000 0.926 205 G HN 0.409 nan 8.290 nan 0.000 0.564 206 T N 2.113 116.982 114.554 0.524 0.000 2.767 206 T HA 0.440 4.790 4.350 -0.001 0.000 0.284 206 T C 0.638 175.643 174.700 0.508 0.000 0.973 206 T CA 0.599 62.992 62.100 0.488 0.000 0.996 206 T CB 1.317 70.391 68.868 0.343 0.000 0.927 206 T HN 1.116 nan 8.240 nan 0.000 0.456 207 S N 2.591 118.499 115.700 0.347 0.000 3.572 207 S HA -0.141 4.328 4.470 -0.001 0.000 0.394 207 S C -0.089 174.739 174.600 0.380 0.000 0.923 207 S CA -0.210 58.172 58.200 0.302 0.000 1.291 207 S CB -2.016 61.338 63.200 0.257 0.000 0.914 207 S HN 0.594 nan 8.310 nan 0.000 0.545 208 I N 2.003 122.730 120.570 0.262 0.000 2.312 208 I HA 0.453 4.623 4.170 -0.001 0.000 0.290 208 I C 0.409 176.630 176.117 0.172 0.000 1.008 208 I CA -1.012 60.400 61.300 0.186 0.000 1.226 208 I CB 1.128 39.259 38.000 0.219 0.000 1.371 208 I HN 0.652 nan 8.210 nan 0.000 0.468 209 L N 6.676 127.933 121.223 0.056 0.000 2.331 209 L HA 0.528 4.868 4.340 -0.001 0.000 0.278 209 L C 0.206 176.870 176.870 -0.344 0.000 1.106 209 L CA 1.027 55.824 54.840 -0.071 0.000 0.824 209 L CB 1.041 43.076 42.059 -0.040 0.000 1.142 209 L HN 0.743 nan 8.230 nan 0.000 0.443 210 S N 1.562 116.883 115.700 -0.632 0.000 2.703 210 S HA 0.607 5.076 4.470 -0.001 0.000 0.273 210 S C -0.808 173.312 174.600 -0.800 0.000 1.178 210 S CA -0.080 57.547 58.200 -0.955 0.000 0.838 210 S CB 0.783 63.263 63.200 -1.200 0.000 1.178 210 S HN 0.909 nan 8.310 nan 0.000 0.494 211 T N 0.451 114.653 114.554 -0.585 0.000 2.898 211 T HA 0.447 4.797 4.350 -0.001 0.000 0.301 211 T C -0.442 174.308 174.700 0.082 0.000 1.049 211 T CA -0.289 61.595 62.100 -0.361 0.000 1.095 211 T CB 0.452 68.913 68.868 -0.679 0.000 0.976 211 T HN 0.551 nan 8.240 nan 0.000 0.539 212 W N 2.590 123.882 121.300 -0.013 0.000 3.047 212 W HA 0.496 5.156 4.660 -0.001 0.000 0.341 212 W C -0.477 176.149 176.519 0.179 0.000 1.225 212 W CA -1.644 55.758 57.345 0.096 0.000 1.150 212 W CB 1.637 31.142 29.460 0.076 0.000 1.470 212 W HN 0.933 nan 8.180 nan 0.000 0.578 213 I N 0.813 121.225 120.570 -0.264 0.000 2.938 213 I HA 0.491 4.661 4.170 -0.001 0.000 0.285 213 I C 1.071 177.253 176.117 0.109 0.000 1.182 213 I CA 1.060 62.318 61.300 -0.070 0.000 1.388 213 I CB 0.208 38.077 38.000 -0.219 0.000 1.390 213 I HN 0.758 nan 8.210 nan 0.000 0.600 214 G N 2.352 111.189 108.800 0.061 0.000 2.147 214 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.244 214 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.244 214 G C 0.925 175.821 174.900 -0.006 0.000 1.005 214 G CA 0.168 45.296 45.100 0.047 0.000 0.713 214 G HN 2.217 nan 8.290 nan 0.000 0.515 215 G N -1.359 107.379 108.800 -0.103 0.000 2.249 215 G HA2 0.114 4.073 3.960 -0.001 0.000 0.273 215 G HA3 0.114 4.073 3.960 -0.001 0.000 0.273 215 G C 0.781 175.570 174.900 -0.184 0.000 1.036 215 G CA 1.615 46.434 45.100 -0.469 0.000 0.824 215 G HN 2.404 nan 8.290 nan 0.000 0.504 216 S N -1.416 114.376 115.700 0.153 0.000 2.753 216 S HA 0.939 5.408 4.470 -0.001 0.000 0.302 216 S C 0.049 174.826 174.600 0.296 0.000 1.104 216 S CA 0.445 58.772 58.200 0.211 0.000 0.968 216 S CB 2.374 65.689 63.200 0.192 0.000 1.278 216 S HN 1.618 nan 8.310 nan 0.000 0.549 217 T N -1.811 112.825 114.554 0.137 0.000 2.883 217 T HA 0.805 5.155 4.350 -0.001 0.000 0.301 217 T C -0.854 173.808 174.700 -0.063 0.000 1.158 217 T CA -0.900 61.191 62.100 -0.015 0.000 1.007 217 T CB 1.800 70.561 68.868 -0.179 0.000 1.186 217 T HN 1.026 nan 8.240 nan 0.000 0.499 218 R N -0.049 120.386 120.500 -0.108 0.000 2.664 218 R HA 0.604 4.943 4.340 -0.001 0.000 0.266 218 R C -1.786 174.473 176.300 -0.068 0.000 1.046 218 R CA -0.545 55.435 56.100 -0.199 0.000 0.885 218 R CB 1.985 31.939 30.300 -0.577 0.000 1.254 218 R HN 0.794 nan 8.270 nan 0.000 0.465 219 S N 4.076 119.714 115.700 -0.104 0.000 2.456 219 S HA 0.678 5.148 4.470 -0.001 0.000 0.316 219 S C -0.321 174.222 174.600 -0.095 0.000 1.089 219 S CA -0.698 57.498 58.200 -0.007 0.000 1.101 219 S CB 0.323 63.531 63.200 0.013 0.000 0.995 219 S HN 0.451 nan 8.310 nan 0.000 0.468 220 I N 0.983 121.491 120.570 -0.104 0.000 3.264 220 I HA 0.788 4.958 4.170 -0.001 0.000 0.315 220 I C -0.726 175.358 176.117 -0.054 0.000 1.154 220 I CA -0.932 60.263 61.300 -0.175 0.000 0.962 220 I CB 2.098 39.883 38.000 -0.359 0.000 1.265 220 I HN 0.425 nan 8.210 nan 0.000 0.463 221 S N 0.234 115.895 115.700 -0.065 0.000 2.568 221 S HA 1.004 5.474 4.470 -0.001 0.000 0.293 221 S C -0.281 174.186 174.600 -0.221 0.000 1.089 221 S CA -0.328 57.872 58.200 -0.000 0.000 0.945 221 S CB 1.790 65.057 63.200 0.111 0.000 1.077 221 S HN 1.370 nan 8.310 nan 0.000 0.485 222 G N 0.270 108.993 108.800 -0.127 0.000 2.350 222 G HA2 0.271 4.231 3.960 -0.001 0.000 0.305 222 G HA3 0.271 4.231 3.960 -0.001 0.000 0.305 222 G C 0.258 175.279 174.900 0.201 0.000 1.479 222 G CA -0.041 44.888 45.100 -0.284 0.000 0.949 222 G HN 0.773 nan 8.290 nan 0.000 0.651 223 T N -1.831 112.872 114.554 0.248 0.000 3.035 223 T HA 0.028 4.378 4.350 -0.001 0.000 0.268 223 T C 2.269 177.056 174.700 0.144 0.000 1.109 223 T CA 2.112 64.348 62.100 0.227 0.000 1.119 223 T CB -0.008 68.957 68.868 0.161 0.000 0.900 223 T HN 0.481 nan 8.240 nan 0.000 0.503 224 S N 1.127 116.899 115.700 0.121 0.000 2.419 224 S HA 0.045 4.514 4.470 -0.001 0.000 0.233 224 S C 1.737 176.390 174.600 0.088 0.000 1.016 224 S CA 1.114 59.387 58.200 0.122 0.000 0.974 224 S CB -0.365 62.960 63.200 0.209 0.000 0.786 224 S HN 0.379 nan 8.310 nan 0.000 0.492 225 M N 0.575 120.247 119.600 0.120 0.000 2.435 225 M HA 0.276 4.755 4.480 -0.001 0.000 0.265 225 M C 2.092 178.552 176.300 0.267 0.000 1.104 225 M CA 0.649 56.052 55.300 0.172 0.000 1.140 225 M CB -0.631 32.090 32.600 0.202 0.000 1.372 225 M HN 0.272 nan 8.290 nan 0.000 0.456 226 A N -0.681 122.274 122.820 0.225 0.000 1.929 226 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 226 A C 2.243 179.935 177.584 0.179 0.000 1.176 226 A CA 1.969 54.127 52.037 0.201 0.000 0.628 226 A CB -1.158 17.925 19.000 0.137 0.000 0.816 226 A HN 0.423 nan 8.150 nan 0.000 0.444 227 T N 1.063 115.692 114.554 0.126 0.000 2.665 227 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 227 T C -0.273 174.474 174.700 0.080 0.000 1.035 227 T CA 1.852 64.006 62.100 0.090 0.000 1.151 227 T CB -1.164 67.750 68.868 0.076 0.000 0.862 227 T HN 0.506 nan 8.240 nan 0.000 0.438 228 P HA -0.093 nan 4.420 nan 0.000 0.223 228 P C 1.150 178.417 177.300 -0.055 0.000 1.151 228 P CA 1.159 64.249 63.100 -0.016 0.000 0.787 228 P CB -0.159 31.500 31.700 -0.067 0.000 0.788 229 H N 0.201 119.248 119.070 -0.039 0.000 2.326 229 H HA -0.064 4.491 4.556 -0.001 0.000 0.301 229 H C 2.040 177.351 175.328 -0.029 0.000 1.081 229 H CA 1.987 57.992 56.048 -0.073 0.000 1.334 229 H CB -0.480 29.227 29.762 -0.093 0.000 1.385 229 H HN 0.069 nan 8.280 nan 0.000 0.504 230 V N -0.860 119.136 119.914 0.136 0.000 2.591 230 V HA 0.054 4.174 4.120 -0.001 0.000 0.249 230 V C 2.542 178.688 176.094 0.087 0.000 1.053 230 V CA 1.326 63.690 62.300 0.106 0.000 1.068 230 V CB -0.871 31.010 31.823 0.096 0.000 0.689 230 V HN 0.321 nan 8.190 nan 0.000 0.462 231 A N 1.429 124.289 122.820 0.066 0.000 1.902 231 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 231 A C 2.386 180.000 177.584 0.051 0.000 1.181 231 A CA 1.962 54.034 52.037 0.058 0.000 0.623 231 A CB -1.517 17.511 19.000 0.047 0.000 0.818 231 A HN 0.718 nan 8.150 nan 0.000 0.443 232 G N -0.362 108.450 108.800 0.021 0.000 2.408 232 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.217 232 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.217 232 G C 1.475 176.417 174.900 0.069 0.000 1.150 232 G CA 1.133 46.239 45.100 0.011 0.000 0.776 232 G HN 0.478 nan 8.290 nan 0.000 0.542 233 L N 1.373 122.643 121.223 0.078 0.000 2.083 233 L HA 0.168 4.508 4.340 -0.001 0.000 0.209 233 L C 3.013 180.008 176.870 0.208 0.000 1.083 233 L CA 2.045 56.968 54.840 0.139 0.000 0.752 233 L CB -0.674 41.461 42.059 0.127 0.000 0.899 233 L HN 0.225 nan 8.230 nan 0.000 0.433 234 A N -0.385 122.524 122.820 0.148 0.000 1.877 234 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 234 A C 2.475 180.124 177.584 0.108 0.000 1.186 234 A CA 1.907 54.020 52.037 0.127 0.000 0.620 234 A CB -1.255 17.804 19.000 0.098 0.000 0.822 234 A HN 0.568 nan 8.150 nan 0.000 0.443 235 A N -1.423 121.458 122.820 0.102 0.000 1.908 235 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 235 A C 2.161 179.807 177.584 0.103 0.000 1.181 235 A CA 1.792 53.876 52.037 0.078 0.000 0.627 235 A CB -0.889 18.145 19.000 0.057 0.000 0.818 235 A HN 0.807 nan 8.150 nan 0.000 0.445 236 Y N 0.490 120.801 120.300 0.018 0.000 2.145 236 Y HA -0.166 4.384 4.550 -0.001 0.000 0.286 236 Y C 1.917 177.832 175.900 0.025 0.000 1.145 236 Y CA 2.019 60.136 58.100 0.028 0.000 1.148 236 Y CB -0.287 38.206 38.460 0.055 0.000 0.981 236 Y HN 0.208 nan 8.280 nan 0.000 0.507 237 L N -0.588 120.695 121.223 0.101 0.000 2.141 237 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 237 L C 2.453 179.241 176.870 -0.137 0.000 1.094 237 L CA 1.294 56.103 54.840 -0.052 0.000 0.763 237 L CB -0.450 41.645 42.059 0.061 0.000 0.908 237 L HN 0.342 nan 8.230 nan 0.000 0.437 238 M N -0.562 118.994 119.600 -0.073 0.000 2.132 238 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 238 M C 2.446 178.692 176.300 -0.089 0.000 1.065 238 M CA 2.193 57.446 55.300 -0.078 0.000 1.122 238 M CB -0.538 32.045 32.600 -0.029 0.000 1.365 238 M HN 0.377 nan 8.290 nan 0.000 0.411 239 T N -1.199 113.300 114.554 -0.092 0.000 2.995 239 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 239 T C 1.530 176.150 174.700 -0.134 0.000 1.091 239 T CA 0.712 62.756 62.100 -0.093 0.000 1.128 239 T CB -0.196 68.627 68.868 -0.075 0.000 0.891 239 T HN 0.162 nan 8.240 nan 0.000 0.492 240 L N 1.204 122.305 121.223 -0.202 0.000 2.492 240 L HA 0.416 4.756 4.340 -0.001 0.000 0.223 240 L C 2.075 178.856 176.870 -0.148 0.000 1.132 240 L CA 1.072 55.785 54.840 -0.212 0.000 0.850 240 L CB -0.805 41.062 42.059 -0.320 0.000 0.966 240 L HN 0.650 nan 8.230 nan 0.000 0.454 241 G N -0.884 107.832 108.800 -0.140 0.000 2.143 241 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.248 241 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.248 241 G C 1.319 176.126 174.900 -0.155 0.000 0.991 241 G CA 0.699 45.727 45.100 -0.120 0.000 0.689 241 G HN 0.396 nan 8.290 nan 0.000 0.522 242 K N -0.834 119.428 120.400 -0.230 0.000 2.365 242 K HA 0.211 4.530 4.320 -0.001 0.000 0.197 242 K C 1.183 177.448 176.600 -0.559 0.000 1.042 242 K CA 1.231 57.301 56.287 -0.361 0.000 0.987 242 K CB 0.280 32.528 32.500 -0.420 0.000 0.779 242 K HN 0.382 nan 8.250 nan 0.000 0.484 243 T N -0.601 113.704 114.554 -0.416 0.000 2.711 243 T HA 0.214 4.564 4.350 -0.001 0.000 0.302 243 T C -1.358 173.253 174.700 -0.149 0.000 1.373 243 T CA -0.731 61.176 62.100 -0.322 0.000 1.000 243 T CB 1.676 70.287 68.868 -0.427 0.000 1.483 243 T HN 0.181 nan 8.240 nan 0.000 0.499 244 T N -0.775 113.732 114.554 -0.077 0.000 2.910 244 T HA 0.759 5.109 4.350 -0.001 0.000 0.287 244 T C 1.573 176.269 174.700 -0.007 0.000 1.050 244 T CA -0.023 62.055 62.100 -0.036 0.000 1.011 244 T CB 1.026 69.882 68.868 -0.020 0.000 1.195 244 T HN 0.806 nan 8.240 nan 0.000 0.540 245 A N 0.427 123.250 122.820 0.005 0.000 1.933 245 A HA 0.217 4.537 4.320 -0.001 0.000 0.218 245 A C 2.521 180.120 177.584 0.025 0.000 1.175 245 A CA 1.948 53.998 52.037 0.021 0.000 0.628 245 A CB -1.531 17.483 19.000 0.023 0.000 0.814 245 A HN 1.287 nan 8.150 nan 0.000 0.444 246 A N -0.258 122.574 122.820 0.019 0.000 2.015 246 A HA 0.040 4.360 4.320 -0.001 0.000 0.219 246 A C 2.113 179.718 177.584 0.035 0.000 1.163 246 A CA 1.993 54.044 52.037 0.023 0.000 0.646 246 A CB -0.444 18.566 19.000 0.016 0.000 0.806 246 A HN 1.060 nan 8.150 nan 0.000 0.448 247 S N -2.075 113.649 115.700 0.041 0.000 2.701 247 S HA 0.551 5.020 4.470 -0.001 0.000 0.242 247 S C 1.519 176.181 174.600 0.103 0.000 1.025 247 S CA 0.584 58.824 58.200 0.067 0.000 1.016 247 S CB 0.188 63.429 63.200 0.068 0.000 0.977 247 S HN 0.678 nan 8.310 nan 0.000 0.546 248 A N 1.149 124.018 122.820 0.083 0.000 1.908 248 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 248 A C 2.383 180.066 177.584 0.165 0.000 1.181 248 A CA 1.591 53.698 52.037 0.117 0.000 0.627 248 A CB -1.503 17.543 19.000 0.078 0.000 0.818 248 A HN 0.714 nan 8.150 nan 0.000 0.445 249 c N -0.649 118.021 118.600 0.117 0.000 2.432 249 c HA -0.094 4.476 4.570 -0.001 0.000 0.277 249 c C 2.871 177.028 174.090 0.113 0.000 1.249 249 c CA 1.540 57.933 56.329 0.106 0.000 1.725 249 c CB -1.243 41.311 42.510 0.074 0.000 2.028 249 c HN 0.718 nan 8.230 nan 0.000 0.477 250 R N -1.386 119.181 120.500 0.111 0.000 2.096 250 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 250 R C 2.289 178.659 176.300 0.116 0.000 1.127 250 R CA 2.183 58.341 56.100 0.098 0.000 0.968 250 R CB -0.893 29.461 30.300 0.089 0.000 0.861 250 R HN 0.722 nan 8.270 nan 0.000 0.440 251 Y N 0.839 121.169 120.300 0.050 0.000 2.181 251 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 251 Y C 1.841 177.783 175.900 0.070 0.000 1.146 251 Y CA 1.817 59.950 58.100 0.055 0.000 1.164 251 Y CB -0.062 38.428 38.460 0.050 0.000 0.982 251 Y HN 0.032 nan 8.280 nan 0.000 0.515 252 I N -0.036 120.649 120.570 0.191 0.000 2.226 252 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 252 I C 2.628 178.773 176.117 0.047 0.000 1.100 252 I CA 1.189 62.567 61.300 0.130 0.000 1.374 252 I CB -0.676 37.428 38.000 0.174 0.000 1.057 252 I HN 0.344 nan 8.210 nan 0.000 0.413 253 A N 0.372 123.221 122.820 0.048 0.000 1.898 253 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 253 A C 1.929 179.513 177.584 0.001 0.000 1.181 253 A CA 1.881 53.944 52.037 0.042 0.000 0.620 253 A CB -0.524 18.505 19.000 0.049 0.000 0.819 253 A HN 0.307 nan 8.150 nan 0.000 0.442 254 D N -0.426 119.942 120.400 -0.052 0.000 2.178 254 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 254 D C 1.859 178.088 176.300 -0.118 0.000 0.980 254 D CA 1.912 55.859 54.000 -0.088 0.000 0.842 254 D CB -0.266 40.457 40.800 -0.127 0.000 0.948 254 D HN 0.616 nan 8.370 nan 0.000 0.472 255 T N -2.577 111.869 114.554 -0.180 0.000 3.092 255 T HA 0.554 4.904 4.350 -0.001 0.000 0.258 255 T C 0.713 175.463 174.700 0.083 0.000 1.031 255 T CA -0.290 61.742 62.100 -0.113 0.000 0.925 255 T CB 0.286 68.976 68.868 -0.297 0.000 1.036 255 T HN 0.054 nan 8.240 nan 0.000 0.544 256 A N 1.690 124.559 122.820 0.083 0.000 2.346 256 A HA 0.449 4.768 4.320 -0.001 0.000 0.252 256 A C 0.193 177.847 177.584 0.116 0.000 1.089 256 A CA -0.609 51.517 52.037 0.149 0.000 0.797 256 A CB -0.225 18.842 19.000 0.112 0.000 1.047 256 A HN 0.587 nan 8.150 nan 0.000 0.494 257 N N 0.901 119.642 118.700 0.068 0.000 2.475 257 N HA 0.212 4.952 4.740 -0.001 0.000 0.267 257 N C -0.600 174.902 175.510 -0.014 0.000 1.169 257 N CA -0.008 53.008 53.050 -0.057 0.000 0.947 257 N CB 0.595 38.991 38.487 -0.152 0.000 1.061 257 N HN 0.413 nan 8.380 nan 0.000 0.466 258 K N 1.355 121.743 120.400 -0.020 0.000 2.182 258 K HA 0.340 4.659 4.320 -0.001 0.000 0.262 258 K C 0.810 177.394 176.600 -0.027 0.000 0.957 258 K CA -0.713 55.567 56.287 -0.012 0.000 0.842 258 K CB 1.473 33.972 32.500 -0.002 0.000 1.099 258 K HN 0.778 nan 8.250 nan 0.000 0.438 259 G N 2.578 111.358 108.800 -0.033 0.000 2.153 259 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.252 259 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.252 259 G C 0.230 175.099 174.900 -0.053 0.000 0.994 259 G CA 0.515 45.590 45.100 -0.041 0.000 0.698 259 G HN 0.623 nan 8.290 nan 0.000 0.521 260 D N -0.246 120.117 120.400 -0.062 0.000 2.249 260 D HA 0.129 4.768 4.640 -0.001 0.000 0.205 260 D C 1.773 178.025 176.300 -0.079 0.000 0.962 260 D CA 0.362 54.324 54.000 -0.063 0.000 0.860 260 D CB 0.115 40.879 40.800 -0.061 0.000 0.955 260 D HN 0.537 nan 8.370 nan 0.000 0.505 261 L N 1.001 122.153 121.223 -0.118 0.000 2.395 261 L HA 0.222 4.561 4.340 -0.001 0.000 0.269 261 L C 0.850 177.632 176.870 -0.147 0.000 1.133 261 L CA -0.421 54.319 54.840 -0.167 0.000 0.812 261 L CB 1.122 42.992 42.059 -0.316 0.000 1.125 261 L HN -0.075 nan 8.230 nan 0.000 0.452 262 S N 0.826 116.445 115.700 -0.134 0.000 2.681 262 S HA 0.368 4.837 4.470 -0.001 0.000 0.299 262 S C 0.205 174.726 174.600 -0.131 0.000 1.113 262 S CA -0.682 57.453 58.200 -0.108 0.000 1.013 262 S CB 1.535 64.688 63.200 -0.078 0.000 1.076 262 S HN 0.738 nan 8.310 nan 0.000 0.534 263 N N -0.328 118.307 118.700 -0.108 0.000 2.740 263 N HA -0.126 4.614 4.740 -0.001 0.000 0.248 263 N C -1.143 174.280 175.510 -0.144 0.000 1.062 263 N CA 0.449 53.432 53.050 -0.113 0.000 0.704 263 N CB -1.476 36.948 38.487 -0.104 0.000 0.968 263 N HN 0.646 nan 8.380 nan 0.000 0.547 264 I N 1.114 121.599 120.570 -0.142 0.000 2.312 264 I HA 0.373 4.542 4.170 -0.001 0.000 0.290 264 I C -1.542 174.518 176.117 -0.095 0.000 1.008 264 I CA -1.909 59.305 61.300 -0.144 0.000 1.226 264 I CB 0.781 38.679 38.000 -0.169 0.000 1.371 264 I HN 0.046 nan 8.210 nan 0.000 0.468 265 P HA 0.070 nan 4.420 nan 0.000 0.269 265 P C -0.287 177.034 177.300 0.035 0.000 1.209 265 P CA -0.230 62.809 63.100 -0.102 0.000 0.776 265 P CB 0.366 31.876 31.700 -0.317 0.000 0.876 266 F N 2.054 121.983 119.950 -0.034 0.000 2.608 266 F HA 0.293 4.820 4.527 -0.001 0.000 0.380 266 F C 1.555 177.378 175.800 0.038 0.000 1.083 266 F CA 2.056 60.057 58.000 0.001 0.000 1.266 266 F CB -0.075 38.925 39.000 0.000 0.000 1.076 266 F HN 0.647 nan 8.300 nan 0.000 0.574 267 G N 2.836 111.297 108.800 -0.564 0.000 2.213 267 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.226 267 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.226 267 G C 0.226 175.067 174.900 -0.099 0.000 0.992 267 G CA 0.023 44.944 45.100 -0.298 0.000 0.632 267 G HN 0.852 nan 8.290 nan 0.000 0.511 268 T N 1.782 116.316 114.554 -0.034 0.000 2.824 268 T HA 0.592 4.942 4.350 -0.001 0.000 0.280 268 T C 0.696 175.435 174.700 0.066 0.000 0.995 268 T CA 0.133 62.288 62.100 0.092 0.000 1.009 268 T CB 2.210 71.210 68.868 0.219 0.000 0.955 268 T HN 1.346 nan 8.240 nan 0.000 0.452 269 V N 2.050 122.037 119.914 0.121 0.000 2.763 269 V HA 0.258 4.377 4.120 -0.001 0.000 0.306 269 V C 0.401 176.578 176.094 0.137 0.000 1.059 269 V CA -0.452 61.912 62.300 0.107 0.000 1.138 269 V CB 0.145 32.042 31.823 0.123 0.000 0.940 269 V HN 0.976 nan 8.190 nan 0.000 0.489 270 N N 3.633 122.357 118.700 0.039 0.000 3.112 270 N HA 0.556 5.295 4.740 -0.001 0.000 0.270 270 N C -1.114 174.401 175.510 0.009 0.000 1.385 270 N CA -0.485 52.542 53.050 -0.038 0.000 0.986 270 N CB 0.157 38.603 38.487 -0.067 0.000 1.261 270 N HN 0.777 nan 8.380 nan 0.000 0.495 271 L N 2.164 123.447 121.223 0.101 0.000 2.410 271 L HA 0.545 4.885 4.340 -0.001 0.000 0.270 271 L C -1.197 175.781 176.870 0.180 0.000 0.983 271 L CA -1.054 53.858 54.840 0.120 0.000 0.822 271 L CB 1.988 44.126 42.059 0.132 0.000 1.285 271 L HN 0.228 nan 8.230 nan 0.000 0.409 272 L N 3.144 124.441 121.223 0.122 0.000 2.325 272 L HA 0.740 5.080 4.340 -0.001 0.000 0.281 272 L C 0.294 177.258 176.870 0.156 0.000 1.004 272 L CA -0.250 54.676 54.840 0.144 0.000 0.823 272 L CB 1.627 43.731 42.059 0.076 0.000 1.236 272 L HN 0.709 nan 8.230 nan 0.000 0.415 273 A N 4.304 127.224 122.820 0.166 0.000 2.584 273 A HA 0.216 4.535 4.320 -0.001 0.000 0.239 273 A C -1.129 176.605 177.584 0.249 0.000 1.043 273 A CA 0.717 52.859 52.037 0.176 0.000 0.756 273 A CB -0.536 18.545 19.000 0.135 0.000 0.963 273 A HN 0.765 nan 8.150 nan 0.000 0.511 274 Y N 2.905 123.264 120.300 0.097 0.000 2.441 274 Y HA 0.396 4.946 4.550 -0.001 0.000 0.334 274 Y C 0.385 176.378 175.900 0.155 0.000 1.061 274 Y CA -1.637 56.531 58.100 0.113 0.000 1.032 274 Y CB 1.348 39.864 38.460 0.094 0.000 1.266 274 Y HN 0.718 nan 8.280 nan 0.000 0.441 275 N N 2.890 121.514 118.700 -0.127 0.000 2.398 275 N HA -0.048 4.691 4.740 -0.001 0.000 0.188 275 N C -0.493 174.865 175.510 -0.252 0.000 1.122 275 N CA 0.852 53.855 53.050 -0.078 0.000 0.866 275 N CB -0.298 38.208 38.487 0.032 0.000 0.970 275 N HN 0.721 nan 8.380 nan 0.000 0.462 276 N N -0.363 117.700 118.700 -1.060 0.000 2.721 276 N HA -0.276 4.464 4.740 -0.001 0.000 0.249 276 N C -1.210 174.203 175.510 -0.162 0.000 1.072 276 N CA 0.531 53.145 53.050 -0.728 0.000 0.710 276 N CB -1.666 36.654 38.487 -0.279 0.000 0.993 276 N HN 0.535 nan 8.380 nan 0.000 0.547 277 Y N 1.321 121.525 120.300 -0.159 0.000 2.359 277 Y HA 0.227 4.777 4.550 -0.001 0.000 0.330 277 Y C 0.272 176.163 175.900 -0.015 0.000 1.143 277 Y CA 0.348 58.448 58.100 0.001 0.000 1.318 277 Y CB 0.767 39.273 38.460 0.078 0.000 1.234 277 Y HN 0.027 nan 8.280 nan 0.000 0.522 278 Q N 5.162 124.469 119.800 -0.821 0.000 2.295 278 Q HA 0.497 4.836 4.340 -0.001 0.000 0.259 278 Q C -0.671 174.811 176.000 -0.863 0.000 0.966 278 Q CA -0.621 54.787 55.803 -0.658 0.000 0.763 278 Q CB 1.888 30.448 28.738 -0.296 0.000 1.283 278 Q HN 0.939 nan 8.270 nan 0.000 0.445 279 A N 0.000 122.369 122.820 -0.752 0.000 2.254 279 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 279 A CA 0.000 51.785 52.037 -0.421 0.000 0.836 279 A CB 0.000 18.897 19.000 -0.171 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486