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 3de4_1_X 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 0.000 177.361 177.584 -0.371 0.000 1.274 1 A CA 0.000 51.754 52.037 -0.471 0.000 0.836 1 A CB 0.000 18.402 19.000 -0.996 0.000 0.831 2 A N 0.948 123.654 122.820 -0.190 0.000 2.375 2 A HA 0.717 5.055 4.320 0.029 0.000 0.295 2 A C -0.700 176.853 177.584 -0.051 0.000 1.066 2 A CA -0.213 51.788 52.037 -0.061 0.000 0.722 2 A CB 1.252 20.338 19.000 0.144 0.000 1.206 2 A HN 1.024 nan 8.150 nan 0.000 0.435 3 Q N 2.477 122.264 119.800 -0.021 0.000 2.368 3 Q HA 0.456 4.813 4.340 0.029 0.000 0.256 3 Q C 0.092 176.082 176.000 -0.018 0.000 0.980 3 Q CA -0.367 55.458 55.803 0.038 0.000 0.887 3 Q CB 0.756 29.582 28.738 0.147 0.000 1.221 3 Q HN 0.832 nan 8.270 nan 0.000 0.458 4 T N 1.333 115.878 114.554 -0.015 0.000 2.868 4 T HA 0.180 4.547 4.350 0.029 0.000 0.292 4 T C 0.430 175.128 174.700 -0.005 0.000 1.028 4 T CA -0.504 61.588 62.100 -0.013 0.000 1.059 4 T CB 0.465 69.337 68.868 0.007 0.000 0.991 4 T HN 0.826 nan 8.240 nan 0.000 0.531 5 N N -0.066 118.638 118.700 0.006 0.000 2.714 5 N HA -0.165 4.593 4.740 0.029 0.000 0.252 5 N C 0.161 175.678 175.510 0.012 0.000 1.014 5 N CA 0.800 53.861 53.050 0.018 0.000 0.735 5 N CB -1.515 36.984 38.487 0.019 0.000 0.924 5 N HN 1.088 nan 8.380 nan 0.000 0.540 6 A N 0.321 123.146 122.820 0.009 0.000 2.313 6 A HA 0.555 4.892 4.320 0.029 0.000 0.261 6 A C -1.726 175.868 177.584 0.016 0.000 1.090 6 A CA -0.887 51.146 52.037 -0.007 0.000 0.807 6 A CB 0.161 19.166 19.000 0.009 0.000 1.055 6 A HN 0.025 nan 8.150 nan 0.000 0.492 7 P HA -0.062 nan 4.420 nan 0.000 0.267 7 P C 0.992 178.281 177.300 -0.018 0.000 1.200 7 P CA -0.145 62.967 63.100 0.020 0.000 0.772 7 P CB 0.260 31.956 31.700 -0.006 0.000 0.855 8 W N 2.515 123.815 121.300 0.001 0.000 2.342 8 W HA -0.125 4.551 4.660 0.026 0.000 0.297 8 W C 1.277 177.773 176.519 -0.038 0.000 1.213 8 W CA 1.398 58.725 57.345 -0.029 0.000 1.251 8 W CB -1.976 27.448 29.460 -0.059 0.000 1.136 8 W HN 0.399 nan 8.180 nan 0.000 0.526 9 G N 2.218 110.398 108.800 -1.034 0.000 2.418 9 G HA2 -0.206 3.771 3.960 0.029 0.000 0.217 9 G HA3 -0.206 3.771 3.960 0.029 0.000 0.217 9 G C 1.832 176.470 174.900 -0.437 0.000 1.158 9 G CA 1.422 45.877 45.100 -1.076 0.000 0.771 9 G HN 0.285 nan 8.290 nan 0.000 0.545 10 L N 0.546 121.561 121.223 -0.346 0.000 2.056 10 L HA -0.041 4.316 4.340 0.029 0.000 0.207 10 L C 3.428 180.115 176.870 -0.306 0.000 1.078 10 L CA 1.052 55.556 54.840 -0.560 0.000 0.749 10 L CB -0.599 40.987 42.059 -0.789 0.000 0.901 10 L HN 0.317 nan 8.230 nan 0.000 0.433 11 A N 0.305 123.073 122.820 -0.085 0.000 1.908 11 A HA -0.267 4.070 4.320 0.029 0.000 0.218 11 A C 2.363 180.036 177.584 0.149 0.000 1.181 11 A CA 1.949 54.039 52.037 0.089 0.000 0.627 11 A CB -0.500 18.560 19.000 0.100 0.000 0.818 11 A HN 0.270 nan 8.150 nan 0.000 0.445 12 R N 0.158 120.722 120.500 0.107 0.000 2.081 12 R HA 0.027 4.385 4.340 0.029 0.000 0.235 12 R C 1.730 178.129 176.300 0.165 0.000 1.131 12 R CA 1.481 57.675 56.100 0.156 0.000 0.960 12 R CB -0.574 29.846 30.300 0.201 0.000 0.856 12 R HN 0.535 nan 8.270 nan 0.000 0.436 13 I N 0.552 121.182 120.570 0.101 0.000 2.756 13 I HA -0.152 4.035 4.170 0.029 0.000 0.262 13 I C 0.928 177.252 176.117 0.344 0.000 1.225 13 I CA 1.540 62.943 61.300 0.171 0.000 1.472 13 I CB -0.373 37.651 38.000 0.040 0.000 1.094 13 I HN 0.270 nan 8.210 nan 0.000 0.454 14 S N -1.802 114.137 115.700 0.398 0.000 2.601 14 S HA 0.196 4.684 4.470 0.029 0.000 0.244 14 S C 0.423 175.387 174.600 0.606 0.000 1.001 14 S CA -0.550 57.952 58.200 0.503 0.000 0.984 14 S CB 0.313 63.839 63.200 0.542 0.000 0.842 14 S HN 0.168 nan 8.310 nan 0.000 0.474 15 S N 1.073 117.080 115.700 0.512 0.000 2.536 15 S HA 0.506 4.993 4.470 0.029 0.000 0.287 15 S C 0.891 175.483 174.600 -0.013 0.000 1.101 15 S CA -0.150 58.236 58.200 0.309 0.000 0.950 15 S CB 1.625 64.963 63.200 0.229 0.000 1.056 15 S HN 0.428 nan 8.310 nan 0.000 0.481 16 T N 0.207 114.696 114.554 -0.109 0.000 3.113 16 T HA 0.214 4.582 4.350 0.029 0.000 0.256 16 T C 0.659 175.287 174.700 -0.121 0.000 1.131 16 T CA 0.463 62.396 62.100 -0.279 0.000 1.074 16 T CB -0.405 68.351 68.868 -0.187 0.000 0.944 16 T HN 0.716 nan 8.240 nan 0.000 0.516 17 S N 0.826 116.510 115.700 -0.027 0.000 2.546 17 S HA 0.701 5.189 4.470 0.029 0.000 0.274 17 S C -3.312 171.309 174.600 0.035 0.000 1.121 17 S CA -1.634 56.566 58.200 -0.001 0.000 0.887 17 S CB 2.474 65.679 63.200 0.009 0.000 1.094 17 S HN 0.017 nan 8.310 nan 0.000 0.474 18 P HA 0.436 nan 4.420 nan 0.000 0.275 18 P C 0.888 178.203 177.300 0.024 0.000 1.266 18 P CA 0.756 63.871 63.100 0.025 0.000 0.793 18 P CB 0.004 31.694 31.700 -0.017 0.000 1.074 19 G N -1.412 107.387 108.800 -0.002 0.000 2.136 19 G HA2 -0.160 3.818 3.960 0.029 0.000 0.242 19 G HA3 -0.160 3.818 3.960 0.029 0.000 0.242 19 G C 0.212 175.139 174.900 0.045 0.000 0.989 19 G CA 0.406 45.507 45.100 0.001 0.000 0.682 19 G HN 0.942 nan 8.290 nan 0.000 0.522 20 T N -2.645 111.956 114.554 0.079 0.000 2.950 20 T HA 0.765 5.132 4.350 0.029 0.000 0.288 20 T C 0.903 175.665 174.700 0.102 0.000 1.035 20 T CA 0.516 62.676 62.100 0.101 0.000 1.028 20 T CB 2.008 70.961 68.868 0.142 0.000 1.109 20 T HN 1.226 nan 8.240 nan 0.000 0.514 21 S N -1.052 114.698 115.700 0.083 0.000 2.900 21 S HA 0.293 4.781 4.470 0.029 0.000 0.253 21 S C 0.036 174.647 174.600 0.019 0.000 1.029 21 S CA -0.548 57.692 58.200 0.067 0.000 1.096 21 S CB -0.045 63.194 63.200 0.064 0.000 1.067 21 S HN 0.771 nan 8.310 nan 0.000 0.610 22 T N 2.797 117.327 114.554 -0.040 0.000 2.794 22 T HA 0.437 4.805 4.350 0.029 0.000 0.280 22 T C -1.511 172.983 174.700 -0.343 0.000 0.987 22 T CA -0.309 61.660 62.100 -0.219 0.000 0.993 22 T CB 0.936 69.601 68.868 -0.340 0.000 0.939 22 T HN 0.322 nan 8.240 nan 0.000 0.449 23 Y N 3.842 123.919 120.300 -0.371 0.000 2.350 23 Y HA 0.458 5.024 4.550 0.027 0.000 0.340 23 Y C -1.374 174.374 175.900 -0.254 0.000 1.006 23 Y CA -2.061 55.894 58.100 -0.242 0.000 1.166 23 Y CB 0.092 38.496 38.460 -0.093 0.000 1.168 23 Y HN 0.576 nan 8.280 nan 0.000 0.502 24 Y N 7.434 127.749 120.300 0.024 0.000 2.341 24 Y HA 0.504 5.073 4.550 0.031 0.000 0.337 24 Y C -0.922 174.760 175.900 -0.363 0.000 1.014 24 Y CA -0.820 57.229 58.100 -0.086 0.000 1.111 24 Y CB 1.025 39.622 38.460 0.229 0.000 1.194 24 Y HN 0.551 nan 8.280 nan 0.000 0.462 25 Y N -0.836 119.043 120.300 -0.701 0.000 2.592 25 Y HA 0.333 4.899 4.550 0.027 0.000 0.334 25 Y C -1.215 174.003 175.900 -1.136 0.000 1.136 25 Y CA -1.898 55.575 58.100 -1.046 0.000 1.042 25 Y CB 0.841 38.721 38.460 -0.967 0.000 1.325 25 Y HN 0.550 nan 8.280 nan 0.000 0.457 26 D N 2.894 122.803 120.400 -0.820 0.000 2.458 26 D HA -0.029 4.628 4.640 0.029 0.000 0.243 26 D C 0.815 177.075 176.300 -0.067 0.000 1.146 26 D CA 0.353 54.137 54.000 -0.361 0.000 0.877 26 D CB 1.152 41.903 40.800 -0.082 0.000 1.176 26 D HN 0.830 nan 8.370 nan 0.000 0.461 27 E N 2.110 122.237 120.200 -0.123 0.000 2.267 27 E HA -0.198 4.170 4.350 0.029 0.000 0.197 27 E C 1.764 178.405 176.600 0.068 0.000 0.998 27 E CA 0.704 57.089 56.400 -0.024 0.000 0.830 27 E CB -0.490 29.177 29.700 -0.055 0.000 0.751 27 E HN 0.530 nan 8.360 nan 0.000 0.491 28 S N 1.860 117.578 115.700 0.030 0.000 2.387 28 S HA -0.094 4.394 4.470 0.029 0.000 0.230 28 S C 1.677 176.310 174.600 0.055 0.000 1.035 28 S CA 1.313 59.519 58.200 0.010 0.000 1.014 28 S CB -0.619 62.547 63.200 -0.056 0.000 0.836 28 S HN 0.599 nan 8.310 nan 0.000 0.466 29 A N 0.505 123.421 122.820 0.158 0.000 2.748 29 A HA 0.101 4.439 4.320 0.029 0.000 0.297 29 A C 1.658 179.316 177.584 0.123 0.000 1.508 29 A CA 1.146 53.315 52.037 0.220 0.000 0.799 29 A CB -2.338 16.765 19.000 0.172 0.000 1.011 29 A HN 2.370 nan 8.150 nan 0.000 0.500 30 G N -2.241 106.611 108.800 0.087 0.000 2.148 30 G HA2 -0.268 3.710 3.960 0.029 0.000 0.254 30 G HA3 -0.268 3.710 3.960 0.029 0.000 0.254 30 G C 0.086 174.985 174.900 -0.001 0.000 0.981 30 G CA 1.270 46.393 45.100 0.039 0.000 0.670 30 G HN 1.847 nan 8.290 nan 0.000 0.528 31 Q N -0.385 119.413 119.800 -0.003 0.000 2.315 31 Q HA 0.411 4.768 4.340 0.029 0.000 0.289 31 Q C 1.616 177.604 176.000 -0.019 0.000 1.044 31 Q CA 1.860 57.655 55.803 -0.013 0.000 0.920 31 Q CB 0.036 28.770 28.738 -0.007 0.000 1.214 31 Q HN 1.668 nan 8.270 nan 0.000 0.392 32 G N 2.147 110.937 108.800 -0.018 0.000 2.175 32 G HA2 -0.285 3.692 3.960 0.029 0.000 0.244 32 G HA3 -0.285 3.692 3.960 0.029 0.000 0.244 32 G C -0.007 174.890 174.900 -0.004 0.000 0.982 32 G CA 0.294 45.388 45.100 -0.010 0.000 0.641 32 G HN 0.966 nan 8.290 nan 0.000 0.527 33 S N -1.246 114.447 115.700 -0.013 0.000 2.722 33 S HA 0.805 5.292 4.470 0.029 0.000 0.292 33 S C -0.026 174.562 174.600 -0.021 0.000 1.135 33 S CA -0.196 58.003 58.200 -0.001 0.000 1.003 33 S CB 2.659 65.858 63.200 -0.002 0.000 1.067 33 S HN 0.937 nan 8.310 nan 0.000 0.546 34 c N 1.154 119.761 118.600 0.011 0.000 2.626 34 c HA 0.798 5.386 4.570 0.029 0.000 0.310 34 c C -0.673 173.413 174.090 -0.006 0.000 1.191 34 c CA -0.602 55.702 56.329 -0.043 0.000 1.517 34 c CB 1.179 43.795 42.510 0.177 0.000 2.102 34 c HN 0.768 nan 8.230 nan 0.000 0.479 35 V N 2.627 122.462 119.914 -0.133 0.000 2.483 35 V HA 0.372 4.509 4.120 0.029 0.000 0.297 35 V C -1.179 174.892 176.094 -0.037 0.000 1.027 35 V CA -0.566 61.726 62.300 -0.012 0.000 0.855 35 V CB 1.115 32.915 31.823 -0.040 0.000 0.995 35 V HN 0.787 nan 8.190 nan 0.000 0.424 36 Y N 3.050 123.412 120.300 0.104 0.000 2.316 36 Y HA 0.513 5.081 4.550 0.029 0.000 0.331 36 Y C 0.309 176.247 175.900 0.063 0.000 1.083 36 Y CA -0.470 57.714 58.100 0.141 0.000 1.206 36 Y CB 1.651 40.217 38.460 0.177 0.000 1.195 36 Y HN 0.375 nan 8.280 nan 0.000 0.497 37 V N 6.134 126.146 119.914 0.163 0.000 2.313 37 V HA 0.307 4.445 4.120 0.029 0.000 0.278 37 V C -0.163 175.994 176.094 0.105 0.000 1.017 37 V CA -0.766 61.579 62.300 0.076 0.000 0.823 37 V CB 0.668 32.474 31.823 -0.028 0.000 1.010 37 V HN 0.579 nan 8.190 nan 0.000 0.443 38 I N 5.153 125.792 120.570 0.114 0.000 2.306 38 I HA 0.514 4.701 4.170 0.029 0.000 0.288 38 I C 0.122 176.298 176.117 0.099 0.000 1.036 38 I CA 0.399 61.773 61.300 0.123 0.000 1.221 38 I CB 0.705 38.781 38.000 0.127 0.000 1.385 38 I HN 0.659 nan 8.210 nan 0.000 0.472 39 D N 2.539 122.995 120.400 0.093 0.000 4.359 39 D HA 0.034 4.692 4.640 0.029 0.000 0.344 39 D C 0.718 177.067 176.300 0.083 0.000 1.642 39 D CA 0.117 54.172 54.000 0.092 0.000 0.981 39 D CB 0.966 41.773 40.800 0.012 0.000 1.479 39 D HN 0.373 nan 8.370 nan 0.000 0.647 40 T N -0.758 113.830 114.554 0.057 0.000 3.107 40 T HA 0.526 4.893 4.350 0.029 0.000 0.249 40 T C 0.986 175.668 174.700 -0.031 0.000 1.096 40 T CA 1.048 63.149 62.100 0.001 0.000 1.012 40 T CB 0.141 69.000 68.868 -0.014 0.000 0.977 40 T HN 0.849 nan 8.240 nan 0.000 0.527 41 G N 0.817 109.603 108.800 -0.024 0.000 2.434 41 G HA2 0.161 4.138 3.960 0.029 0.000 0.671 41 G HA3 0.161 4.138 3.960 0.029 0.000 0.671 41 G C -1.429 173.421 174.900 -0.084 0.000 1.280 41 G CA -0.704 44.371 45.100 -0.043 0.000 0.975 41 G HN 0.554 nan 8.290 nan 0.000 0.510 42 I N -0.162 120.351 120.570 -0.096 0.000 2.607 42 I HA 0.345 4.532 4.170 0.029 0.000 0.290 42 I C 0.081 176.152 176.117 -0.078 0.000 1.129 42 I CA -0.651 60.568 61.300 -0.136 0.000 1.042 42 I CB 2.332 40.161 38.000 -0.284 0.000 1.242 42 I HN 0.693 nan 8.210 nan 0.000 0.421 43 E N 4.866 125.075 120.200 0.014 0.000 1.795 43 E HA 0.217 4.584 4.350 0.029 0.000 0.261 43 E C 1.038 177.740 176.600 0.170 0.000 1.238 43 E CA -0.025 56.430 56.400 0.091 0.000 1.001 43 E CB 0.767 30.553 29.700 0.144 0.000 1.065 43 E HN 0.798 nan 8.360 nan 0.000 0.418 44 A N 3.058 125.900 122.820 0.037 0.000 2.024 44 A HA -0.191 4.146 4.320 0.029 0.000 0.220 44 A C 2.092 179.782 177.584 0.176 0.000 1.164 44 A CA 1.646 53.696 52.037 0.021 0.000 0.643 44 A CB -0.332 18.639 19.000 -0.048 0.000 0.806 44 A HN 0.640 nan 8.150 nan 0.000 0.451 45 S N -1.226 114.565 115.700 0.152 0.000 2.607 45 S HA -0.046 4.442 4.470 0.029 0.000 0.224 45 S C 0.619 175.320 174.600 0.168 0.000 0.969 45 S CA 0.109 58.386 58.200 0.128 0.000 0.927 45 S CB -0.813 62.425 63.200 0.063 0.000 0.772 45 S HN 0.695 nan 8.310 nan 0.000 0.533 46 H N 3.160 122.336 119.070 0.178 0.000 3.070 46 H HA 0.132 4.705 4.556 0.028 0.000 0.313 46 H C -1.646 173.689 175.328 0.012 0.000 0.997 46 H CA -1.196 54.899 56.048 0.079 0.000 1.438 46 H CB 0.750 30.524 29.762 0.021 0.000 1.455 46 H HN 0.055 nan 8.280 nan 0.000 0.575 47 P HA -0.216 nan 4.420 nan 0.000 0.217 47 P C 1.081 178.442 177.300 0.103 0.000 1.148 47 P CA 1.164 64.334 63.100 0.116 0.000 0.828 47 P CB 0.278 32.010 31.700 0.054 0.000 0.783 48 E N -1.781 118.492 120.200 0.122 0.000 2.265 48 E HA -0.122 4.246 4.350 0.029 0.000 0.196 48 E C 1.364 177.767 176.600 -0.328 0.000 0.996 48 E CA 0.966 57.224 56.400 -0.237 0.000 0.832 48 E CB -0.408 28.954 29.700 -0.564 0.000 0.756 48 E HN 0.378 nan 8.360 nan 0.000 0.491 49 F N 0.399 120.356 119.950 0.012 0.000 2.698 49 F HA 0.111 4.657 4.527 0.032 0.000 0.295 49 F C 0.858 176.641 175.800 -0.027 0.000 1.124 49 F CA 0.180 58.159 58.000 -0.035 0.000 1.426 49 F CB 0.113 39.088 39.000 -0.041 0.000 1.120 49 F HN -0.091 nan 8.300 nan 0.000 0.583 50 E N -0.478 119.805 120.200 0.138 0.000 2.791 50 E HA -0.258 4.109 4.350 0.029 0.000 0.271 50 E C 1.435 178.075 176.600 0.066 0.000 1.044 50 E CA 0.275 56.719 56.400 0.074 0.000 0.814 50 E CB -1.843 27.881 29.700 0.041 0.000 1.400 50 E HN 0.599 nan 8.360 nan 0.000 0.423 51 G N -0.086 108.765 108.800 0.086 0.000 2.179 51 G HA2 -0.406 3.572 3.960 0.029 0.000 0.260 51 G HA3 -0.406 3.572 3.960 0.029 0.000 0.260 51 G C 0.706 175.614 174.900 0.013 0.000 0.977 51 G CA 0.623 45.751 45.100 0.047 0.000 0.641 51 G HN 0.372 nan 8.290 nan 0.000 0.533 52 R N 0.218 120.724 120.500 0.010 0.000 2.317 52 R HA 0.533 4.891 4.340 0.029 0.000 0.208 52 R C 1.241 177.435 176.300 -0.177 0.000 0.914 52 R CA 0.702 56.761 56.100 -0.069 0.000 1.060 52 R CB 0.414 30.679 30.300 -0.058 0.000 1.015 52 R HN 0.548 nan 8.270 nan 0.000 0.498 53 A N 0.960 123.680 122.820 -0.166 0.000 2.325 53 A HA 0.492 4.830 4.320 0.029 0.000 0.333 53 A C -0.745 176.730 177.584 -0.181 0.000 1.155 53 A CA -0.353 51.490 52.037 -0.323 0.000 0.814 53 A CB 1.265 19.876 19.000 -0.649 0.000 1.206 53 A HN 0.108 nan 8.150 nan 0.000 0.482 54 Q N 1.230 120.943 119.800 -0.145 0.000 2.320 54 Q HA 0.334 4.692 4.340 0.029 0.000 0.272 54 Q C -1.373 174.637 176.000 0.018 0.000 1.023 54 Q CA -0.851 54.949 55.803 -0.006 0.000 0.855 54 Q CB 1.980 30.799 28.738 0.134 0.000 1.367 54 Q HN 0.740 nan 8.270 nan 0.000 0.406 55 M N 2.899 122.497 119.600 -0.003 0.000 2.188 55 M HA 0.074 4.571 4.480 0.029 0.000 0.354 55 M C 0.833 177.145 176.300 0.021 0.000 1.342 55 M CA 0.315 55.614 55.300 -0.001 0.000 1.117 55 M CB 0.771 33.354 32.600 -0.028 0.000 1.670 55 M HN 0.688 nan 8.290 nan 0.000 0.466 56 V N 0.606 120.542 119.914 0.036 0.000 3.635 56 V HA 0.394 4.532 4.120 0.029 0.000 0.266 56 V C 0.264 176.295 176.094 -0.105 0.000 1.316 56 V CA 0.350 62.671 62.300 0.035 0.000 1.060 56 V CB 0.203 32.106 31.823 0.134 0.000 0.820 56 V HN 0.779 nan 8.190 nan 0.000 0.447 57 K N 0.072 120.327 120.400 -0.241 0.000 2.557 57 K HA 0.667 5.005 4.320 0.029 0.000 0.261 57 K C -1.029 175.337 176.600 -0.390 0.000 0.932 57 K CA 0.375 56.342 56.287 -0.534 0.000 0.829 57 K CB 2.142 33.922 32.500 -1.200 0.000 1.358 57 K HN 0.260 nan 8.250 nan 0.000 0.430 58 T N 2.348 116.626 114.554 -0.460 0.000 2.900 58 T HA 0.490 4.858 4.350 0.029 0.000 0.303 58 T C -0.882 173.465 174.700 -0.589 0.000 1.142 58 T CA -0.312 61.602 62.100 -0.311 0.000 1.007 58 T CB 0.541 69.343 68.868 -0.110 0.000 1.156 58 T HN 0.487 nan 8.240 nan 0.000 0.490 59 Y N 1.353 121.490 120.300 -0.272 0.000 2.507 59 Y HA 0.433 5.001 4.550 0.029 0.000 0.254 59 Y C -0.301 175.015 175.900 -0.972 0.000 1.171 59 Y CA -0.543 57.206 58.100 -0.585 0.000 1.238 59 Y CB 0.357 38.444 38.460 -0.623 0.000 1.148 59 Y HN 0.505 nan 8.280 nan 0.000 0.525 60 Y N -3.226 116.888 120.300 -0.310 0.000 2.686 60 Y HA 0.247 4.815 4.550 0.030 0.000 0.330 60 Y C 0.421 175.867 175.900 -0.757 0.000 1.082 60 Y CA -1.905 55.807 58.100 -0.648 0.000 1.158 60 Y CB 0.196 38.616 38.460 -0.068 0.000 1.333 60 Y HN -0.121 nan 8.280 nan 0.000 0.519 61 Y N -0.980 119.418 120.300 0.163 0.000 2.497 61 Y HA 0.073 4.640 4.550 0.029 0.000 0.292 61 Y C 1.134 177.064 175.900 0.050 0.000 1.137 61 Y CA 0.561 58.703 58.100 0.071 0.000 1.285 61 Y CB -0.171 38.328 38.460 0.065 0.000 0.991 61 Y HN 0.281 nan 8.280 nan 0.000 0.556 62 S N -0.931 114.864 115.700 0.158 0.000 2.595 62 S HA 0.421 4.909 4.470 0.029 0.000 0.281 62 S C 0.688 175.316 174.600 0.047 0.000 1.117 62 S CA -0.250 57.998 58.200 0.080 0.000 0.873 62 S CB 1.195 64.446 63.200 0.085 0.000 1.108 62 S HN 0.143 nan 8.310 nan 0.000 0.477 63 S N 0.843 116.547 115.700 0.006 0.000 2.556 63 S HA 0.126 4.613 4.470 0.029 0.000 0.216 63 S C 0.765 175.360 174.600 -0.009 0.000 0.970 63 S CA -0.062 58.132 58.200 -0.010 0.000 0.912 63 S CB -0.332 62.843 63.200 -0.042 0.000 0.790 63 S HN 0.905 nan 8.310 nan 0.000 0.504 64 R N 1.233 121.731 120.500 -0.002 0.000 2.643 64 R HA 0.301 4.659 4.340 0.029 0.000 0.270 64 R C -0.627 175.654 176.300 -0.031 0.000 1.061 64 R CA -0.160 55.931 56.100 -0.014 0.000 1.107 64 R CB -0.803 29.494 30.300 -0.006 0.000 0.999 64 R HN 0.332 nan 8.270 nan 0.000 0.460 65 D N 1.198 121.567 120.400 -0.052 0.000 2.374 65 D HA 0.233 4.891 4.640 0.029 0.000 0.240 65 D C 1.095 177.335 176.300 -0.100 0.000 1.229 65 D CA 0.295 54.241 54.000 -0.089 0.000 0.895 65 D CB 0.612 41.340 40.800 -0.120 0.000 1.046 65 D HN 0.793 nan 8.370 nan 0.000 0.498 66 G N 3.584 112.332 108.800 -0.087 0.000 3.141 66 G HA2 -0.141 3.837 3.960 0.029 0.000 0.218 66 G HA3 -0.141 3.837 3.960 0.029 0.000 0.218 66 G C 1.114 175.962 174.900 -0.087 0.000 1.170 66 G CA -0.249 44.809 45.100 -0.071 0.000 0.769 66 G HN 0.488 nan 8.290 nan 0.000 0.546 67 N N -0.010 118.605 118.700 -0.141 0.000 2.607 67 N HA 0.155 4.913 4.740 0.029 0.000 0.207 67 N C 1.735 177.023 175.510 -0.370 0.000 1.040 67 N CA 1.629 54.595 53.050 -0.139 0.000 0.947 67 N CB 0.559 38.992 38.487 -0.091 0.000 1.293 67 N HN 0.291 nan 8.380 nan 0.000 0.446 68 G N -0.031 108.381 108.800 -0.647 0.000 2.391 68 G HA2 -0.271 3.707 3.960 0.029 0.000 0.204 68 G HA3 -0.271 3.707 3.960 0.029 0.000 0.204 68 G C 0.943 175.184 174.900 -1.099 0.000 1.012 68 G CA 0.664 44.823 45.100 -1.568 0.000 0.651 68 G HN 0.583 nan 8.290 nan 0.000 0.494 69 H N 1.064 119.788 119.070 -0.576 0.000 2.319 69 H HA 0.078 4.652 4.556 0.028 0.000 0.299 69 H C 2.643 177.926 175.328 -0.075 0.000 1.092 69 H CA 3.241 59.192 56.048 -0.162 0.000 1.302 69 H CB -0.646 29.089 29.762 -0.045 0.000 1.373 69 H HN 0.486 nan 8.280 nan 0.000 0.497 70 G N -1.198 107.458 108.800 -0.240 0.000 2.422 70 G HA2 -0.250 3.728 3.960 0.029 0.000 0.218 70 G HA3 -0.250 3.728 3.960 0.029 0.000 0.218 70 G C 1.758 176.561 174.900 -0.162 0.000 1.146 70 G CA 1.193 46.157 45.100 -0.226 0.000 0.769 70 G HN 0.493 nan 8.290 nan 0.000 0.547 71 T N -0.328 114.137 114.554 -0.148 0.000 2.746 71 T HA -0.103 4.265 4.350 0.029 0.000 0.267 71 T C 2.013 176.744 174.700 0.052 0.000 1.039 71 T CA 1.156 63.241 62.100 -0.024 0.000 1.142 71 T CB -0.367 68.472 68.868 -0.048 0.000 0.866 71 T HN 0.382 nan 8.240 nan 0.000 0.444 72 H N 0.300 119.329 119.070 -0.069 0.000 2.290 72 H HA -0.103 4.470 4.556 0.027 0.000 0.298 72 H C 2.426 177.729 175.328 -0.041 0.000 1.087 72 H CA 1.704 57.772 56.048 0.033 0.000 1.291 72 H CB -0.480 29.411 29.762 0.215 0.000 1.369 72 H HN 0.347 nan 8.280 nan 0.000 0.492 73 C N 0.873 120.185 119.300 0.020 0.000 2.413 73 C HA -0.122 4.356 4.460 0.029 0.000 0.276 73 C C 3.241 178.189 174.990 -0.070 0.000 1.236 73 C CA 1.077 60.060 59.018 -0.057 0.000 1.735 73 C CB -1.298 26.341 27.740 -0.168 0.000 2.031 73 C HN 0.703 nan 8.230 nan 0.000 0.474 74 A N 0.765 123.552 122.820 -0.056 0.000 1.908 74 A HA -0.006 4.331 4.320 0.029 0.000 0.218 74 A C 2.407 180.063 177.584 0.119 0.000 1.181 74 A CA 2.204 54.218 52.037 -0.039 0.000 0.627 74 A CB -1.275 17.623 19.000 -0.169 0.000 0.818 74 A HN 0.583 nan 8.150 nan 0.000 0.445 75 G N -1.401 107.492 108.800 0.154 0.000 2.422 75 G HA2 -0.147 3.831 3.960 0.029 0.000 0.218 75 G HA3 -0.147 3.831 3.960 0.029 0.000 0.218 75 G C 1.529 176.366 174.900 -0.105 0.000 1.146 75 G CA 1.623 46.732 45.100 0.016 0.000 0.769 75 G HN 0.445 nan 8.290 nan 0.000 0.547 76 T N 0.583 115.021 114.554 -0.192 0.000 2.904 76 T HA -0.026 4.342 4.350 0.029 0.000 0.267 76 T C 2.574 177.104 174.700 -0.284 0.000 1.059 76 T CA 0.914 62.826 62.100 -0.313 0.000 1.137 76 T CB -0.047 68.574 68.868 -0.411 0.000 0.879 76 T HN 0.080 nan 8.240 nan 0.000 0.467 77 V N 0.742 120.554 119.914 -0.169 0.000 2.261 77 V HA 0.038 4.176 4.120 0.029 0.000 0.246 77 V C 2.230 178.260 176.094 -0.106 0.000 1.047 77 V CA 1.984 64.209 62.300 -0.125 0.000 1.015 77 V CB -0.589 31.183 31.823 -0.084 0.000 0.642 77 V HN 0.602 nan 8.190 nan 0.000 0.446 78 G N -0.625 108.143 108.800 -0.054 0.000 4.750 78 G HA2 0.196 4.173 3.960 0.029 0.000 0.266 78 G HA3 0.196 4.173 3.960 0.029 0.000 0.266 78 G C 0.204 175.123 174.900 0.032 0.000 1.000 78 G CA 0.555 45.637 45.100 -0.029 0.000 0.776 78 G HN 0.535 nan 8.290 nan 0.000 0.357 79 S N -0.423 115.283 115.700 0.010 0.000 2.593 79 S HA 0.301 4.788 4.470 0.029 0.000 0.269 79 S C 1.448 175.961 174.600 -0.145 0.000 1.334 79 S CA -0.298 57.836 58.200 -0.111 0.000 1.015 79 S CB 2.107 65.136 63.200 -0.285 0.000 0.912 79 S HN 0.275 nan 8.310 nan 0.000 0.541 80 R N 0.638 121.042 120.500 -0.160 0.000 2.091 80 R HA -0.112 4.246 4.340 0.029 0.000 0.238 80 R C 1.624 177.784 176.300 -0.234 0.000 1.136 80 R CA 2.114 58.122 56.100 -0.152 0.000 0.959 80 R CB -0.957 29.275 30.300 -0.114 0.000 0.856 80 R HN 0.855 nan 8.270 nan 0.000 0.437 81 T N -0.944 113.374 114.554 -0.392 0.000 3.010 81 T HA 0.004 4.371 4.350 0.029 0.000 0.252 81 T C 0.731 174.988 174.700 -0.738 0.000 1.047 81 T CA 0.818 62.521 62.100 -0.662 0.000 1.140 81 T CB -0.029 68.195 68.868 -1.074 0.000 0.885 81 T HN 0.295 nan 8.240 nan 0.000 0.464 82 Y N 1.150 121.323 120.300 -0.211 0.000 2.458 82 Y HA 0.518 5.082 4.550 0.023 0.000 0.256 82 Y C 1.387 177.104 175.900 -0.305 0.000 1.159 82 Y CA -1.183 56.765 58.100 -0.254 0.000 1.261 82 Y CB 0.146 38.435 38.460 -0.285 0.000 1.119 82 Y HN 0.123 nan 8.280 nan 0.000 0.524 83 G N -0.509 108.171 108.800 -0.200 0.000 2.410 83 G HA2 0.412 4.389 3.960 0.029 0.000 0.330 83 G HA3 0.412 4.389 3.960 0.029 0.000 0.330 83 G C 0.555 175.286 174.900 -0.282 0.000 1.142 83 G CA -0.395 44.573 45.100 -0.220 0.000 0.902 83 G HN 0.007 nan 8.290 nan 0.000 0.491 84 V N 1.409 121.147 119.914 -0.294 0.000 2.323 84 V HA 0.070 4.207 4.120 0.029 0.000 0.244 84 V C 1.916 177.920 176.094 -0.149 0.000 1.041 84 V CA 2.015 64.155 62.300 -0.268 0.000 1.025 84 V CB -0.401 31.293 31.823 -0.215 0.000 0.656 84 V HN 0.818 nan 8.190 nan 0.000 0.451 85 A N -0.271 122.485 122.820 -0.107 0.000 2.654 85 A HA 0.416 4.753 4.320 0.029 0.000 0.345 85 A C 0.843 178.388 177.584 -0.066 0.000 1.368 85 A CA -0.433 51.583 52.037 -0.036 0.000 0.895 85 A CB 0.154 19.167 19.000 0.021 0.000 1.143 85 A HN 0.392 nan 8.150 nan 0.000 0.490 86 K N 0.337 120.674 120.400 -0.106 0.000 2.486 86 K HA 0.011 4.348 4.320 0.029 0.000 0.194 86 K C 0.495 177.071 176.600 -0.040 0.000 1.033 86 K CA 0.781 57.011 56.287 -0.096 0.000 1.004 86 K CB 0.204 32.618 32.500 -0.143 0.000 0.798 86 K HN 0.366 nan 8.250 nan 0.000 0.495 87 K N -0.111 120.277 120.400 -0.020 0.000 2.413 87 K HA 0.091 4.429 4.320 0.029 0.000 0.204 87 K C 0.043 176.621 176.600 -0.036 0.000 1.041 87 K CA 0.007 56.286 56.287 -0.014 0.000 1.082 87 K CB 1.230 33.734 32.500 0.007 0.000 0.871 87 K HN -0.097 nan 8.250 nan 0.000 0.535 88 T N 0.980 115.503 114.554 -0.052 0.000 2.860 88 T HA 0.102 4.470 4.350 0.029 0.000 0.299 88 T C -0.250 174.352 174.700 -0.163 0.000 1.045 88 T CA -0.278 61.768 62.100 -0.090 0.000 1.071 88 T CB 0.484 69.301 68.868 -0.084 0.000 0.985 88 T HN -0.014 nan 8.240 nan 0.000 0.537 89 Q N 2.537 122.186 119.800 -0.252 0.000 2.256 89 Q HA 0.418 4.775 4.340 0.029 0.000 0.254 89 Q C -0.630 174.939 176.000 -0.717 0.000 0.916 89 Q CA -0.178 55.342 55.803 -0.471 0.000 0.932 89 Q CB 1.413 29.833 28.738 -0.530 0.000 1.207 89 Q HN 0.552 nan 8.270 nan 0.000 0.426 90 L N 3.211 123.987 121.223 -0.746 0.000 2.322 90 L HA 0.508 4.865 4.340 0.029 0.000 0.281 90 L C -0.797 175.577 176.870 -0.827 0.000 1.014 90 L CA -0.567 53.869 54.840 -0.673 0.000 0.815 90 L CB 0.750 42.519 42.059 -0.483 0.000 1.247 90 L HN 0.393 nan 8.230 nan 0.000 0.421 91 F N 0.815 120.561 119.950 -0.341 0.000 2.477 91 F HA 0.586 5.131 4.527 0.030 0.000 0.335 91 F C 0.722 176.421 175.800 -0.168 0.000 1.130 91 F CA -1.057 56.739 58.000 -0.339 0.000 0.948 91 F CB 1.935 40.507 39.000 -0.715 0.000 1.154 91 F HN 0.362 nan 8.300 nan 0.000 0.439 92 G N 1.928 110.774 108.800 0.078 0.000 2.332 92 G HA2 0.565 4.542 3.960 0.029 0.000 0.310 92 G HA3 0.565 4.542 3.960 0.029 0.000 0.310 92 G C -1.497 173.460 174.900 0.094 0.000 1.123 92 G CA -0.606 44.521 45.100 0.044 0.000 0.873 92 G HN 0.454 nan 8.290 nan 0.000 0.460 93 V N 2.637 122.621 119.914 0.117 0.000 2.380 93 V HA 0.318 4.456 4.120 0.029 0.000 0.286 93 V C 0.128 176.286 176.094 0.107 0.000 1.015 93 V CA -0.977 61.381 62.300 0.095 0.000 0.834 93 V CB 1.512 33.450 31.823 0.191 0.000 1.009 93 V HN 0.792 nan 8.190 nan 0.000 0.428 94 K N 3.900 124.357 120.400 0.095 0.000 2.206 94 K HA 0.316 4.654 4.320 0.029 0.000 0.268 94 K C 0.780 177.596 176.600 0.361 0.000 1.111 94 K CA -0.222 56.166 56.287 0.168 0.000 0.955 94 K CB 0.974 33.553 32.500 0.133 0.000 1.406 94 K HN 0.665 nan 8.250 nan 0.000 0.427 95 V N 2.227 122.324 119.914 0.305 0.000 3.590 95 V HA 0.245 4.382 4.120 0.029 0.000 0.265 95 V C 0.317 176.627 176.094 0.361 0.000 1.239 95 V CA -0.039 62.447 62.300 0.311 0.000 1.117 95 V CB -0.358 31.533 31.823 0.113 0.000 0.818 95 V HN 0.432 nan 8.190 nan 0.000 0.451 96 L N 2.433 123.782 121.223 0.210 0.000 2.334 96 L HA 0.553 4.911 4.340 0.029 0.000 0.276 96 L C -0.025 176.656 176.870 -0.314 0.000 1.014 96 L CA -0.844 54.013 54.840 0.028 0.000 0.815 96 L CB 1.648 43.724 42.059 0.027 0.000 1.268 96 L HN 0.301 nan 8.230 nan 0.000 0.428 97 D N 0.037 120.115 120.400 -0.537 0.000 2.380 97 D HA -0.030 4.627 4.640 0.029 0.000 0.254 97 D C 0.306 176.419 176.300 -0.312 0.000 1.288 97 D CA -0.348 53.220 54.000 -0.721 0.000 1.008 97 D CB 0.580 41.048 40.800 -0.554 0.000 1.099 97 D HN 0.368 nan 8.370 nan 0.000 0.537 98 D N -1.563 118.701 120.400 -0.227 0.000 2.371 98 D HA -0.048 4.609 4.640 0.029 0.000 0.221 98 D C 0.456 176.706 176.300 -0.084 0.000 0.986 98 D CA 0.512 54.436 54.000 -0.126 0.000 0.899 98 D CB -0.491 40.257 40.800 -0.086 0.000 0.902 98 D HN 0.440 nan 8.370 nan 0.000 0.530 99 N N -0.568 118.078 118.700 -0.090 0.000 2.270 99 N HA 0.168 4.925 4.740 0.029 0.000 0.198 99 N C 1.096 176.565 175.510 -0.070 0.000 1.117 99 N CA 0.274 53.287 53.050 -0.062 0.000 0.845 99 N CB 0.899 39.355 38.487 -0.051 0.000 0.980 99 N HN 0.047 nan 8.380 nan 0.000 0.486 100 G N 0.234 108.984 108.800 -0.084 0.000 2.155 100 G HA2 -0.284 3.694 3.960 0.029 0.000 0.257 100 G HA3 -0.284 3.694 3.960 0.029 0.000 0.257 100 G C -0.096 174.763 174.900 -0.069 0.000 0.983 100 G CA 0.246 45.297 45.100 -0.082 0.000 0.676 100 G HN 0.325 nan 8.290 nan 0.000 0.528 101 S N -0.618 115.044 115.700 -0.064 0.000 2.593 101 S HA 0.853 5.340 4.470 0.029 0.000 0.297 101 S C 0.388 174.993 174.600 0.007 0.000 1.112 101 S CA 0.027 58.205 58.200 -0.037 0.000 1.043 101 S CB 2.142 65.322 63.200 -0.033 0.000 1.054 101 S HN 1.594 nan 8.310 nan 0.000 0.516 102 G N 1.050 109.867 108.800 0.027 0.000 2.759 102 G HA2 0.514 4.491 3.960 0.029 0.000 0.297 102 G HA3 0.514 4.491 3.960 0.029 0.000 0.297 102 G C -1.888 173.027 174.900 0.025 0.000 1.434 102 G CA -0.912 44.246 45.100 0.095 0.000 0.980 102 G HN 0.519 nan 8.290 nan 0.000 0.531 103 Q N 0.747 120.571 119.800 0.040 0.000 2.352 103 Q HA 0.254 4.612 4.340 0.029 0.000 0.260 103 Q C 0.502 176.540 176.000 0.064 0.000 0.976 103 Q CA -0.582 55.223 55.803 0.003 0.000 0.881 103 Q CB 1.060 29.805 28.738 0.012 0.000 1.235 103 Q HN 0.559 nan 8.270 nan 0.000 0.419 104 Y N 0.736 121.017 120.300 -0.031 0.000 2.241 104 Y HA -0.260 4.307 4.550 0.029 0.000 0.286 104 Y C 2.410 178.264 175.900 -0.077 0.000 1.166 104 Y CA 1.509 59.580 58.100 -0.048 0.000 1.203 104 Y CB -0.497 37.938 38.460 -0.043 0.000 0.977 104 Y HN 0.756 nan 8.280 nan 0.000 0.529 105 S N -1.153 114.595 115.700 0.080 0.000 2.402 105 S HA -0.151 4.337 4.470 0.029 0.000 0.229 105 S C 2.067 176.594 174.600 -0.121 0.000 1.021 105 S CA 1.791 59.978 58.200 -0.021 0.000 0.974 105 S CB -0.288 62.899 63.200 -0.022 0.000 0.800 105 S HN 0.519 nan 8.310 nan 0.000 0.484 106 T N 2.184 116.640 114.554 -0.165 0.000 2.812 106 T HA 0.116 4.484 4.350 0.029 0.000 0.264 106 T C 1.701 176.168 174.700 -0.388 0.000 1.042 106 T CA 1.260 63.115 62.100 -0.408 0.000 1.140 106 T CB -0.291 68.374 68.868 -0.337 0.000 0.870 106 T HN 0.383 nan 8.240 nan 0.000 0.445 107 I N 0.682 121.174 120.570 -0.131 0.000 2.163 107 I HA -0.154 4.034 4.170 0.029 0.000 0.243 107 I C 2.204 178.272 176.117 -0.082 0.000 1.085 107 I CA 1.376 62.644 61.300 -0.053 0.000 1.347 107 I CB -0.388 37.663 38.000 0.085 0.000 1.044 107 I HN 0.206 nan 8.210 nan 0.000 0.408 108 I N 0.648 121.163 120.570 -0.091 0.000 2.226 108 I HA -0.283 3.905 4.170 0.029 0.000 0.245 108 I C 2.780 178.850 176.117 -0.079 0.000 1.100 108 I CA 1.332 62.579 61.300 -0.089 0.000 1.374 108 I CB -0.438 37.506 38.000 -0.094 0.000 1.057 108 I HN 0.182 nan 8.210 nan 0.000 0.413 109 A N 0.816 123.555 122.820 -0.136 0.000 1.908 109 A HA -0.156 4.181 4.320 0.029 0.000 0.218 109 A C 2.444 180.053 177.584 0.042 0.000 1.181 109 A CA 1.953 53.939 52.037 -0.085 0.000 0.627 109 A CB -1.490 17.394 19.000 -0.194 0.000 0.818 109 A HN 0.466 nan 8.150 nan 0.000 0.445 110 G N -0.817 107.947 108.800 -0.061 0.000 2.422 110 G HA2 -0.227 3.751 3.960 0.029 0.000 0.218 110 G HA3 -0.227 3.751 3.960 0.029 0.000 0.218 110 G C 1.640 176.642 174.900 0.171 0.000 1.146 110 G CA 1.194 46.395 45.100 0.168 0.000 0.769 110 G HN 0.472 nan 8.290 nan 0.000 0.547 111 M N 0.380 120.017 119.600 0.062 0.000 2.132 111 M HA -0.021 4.477 4.480 0.029 0.000 0.263 111 M C 2.030 178.335 176.300 0.008 0.000 1.065 111 M CA 1.225 56.539 55.300 0.024 0.000 1.122 111 M CB -0.254 32.336 32.600 -0.015 0.000 1.365 111 M HN 0.066 nan 8.290 nan 0.000 0.411 112 D N 0.054 120.468 120.400 0.023 0.000 2.178 112 D HA -0.139 4.518 4.640 0.029 0.000 0.202 112 D C 1.663 177.970 176.300 0.012 0.000 0.974 112 D CA 1.055 55.057 54.000 0.003 0.000 0.841 112 D CB -0.291 40.515 40.800 0.011 0.000 0.953 112 D HN 0.275 nan 8.370 nan 0.000 0.478 113 F N 1.589 121.525 119.950 -0.024 0.000 2.069 113 F HA -0.263 4.281 4.527 0.029 0.000 0.298 113 F C 2.186 177.917 175.800 -0.116 0.000 1.113 113 F CA 1.280 59.265 58.000 -0.025 0.000 1.214 113 F CB -0.267 38.766 39.000 0.055 0.000 0.978 113 F HN -0.216 nan 8.300 nan 0.000 0.474 114 V N 0.736 120.560 119.914 -0.149 0.000 2.343 114 V HA -0.299 3.838 4.120 0.029 0.000 0.247 114 V C 2.782 178.583 176.094 -0.488 0.000 1.051 114 V CA 1.708 63.691 62.300 -0.527 0.000 1.036 114 V CB -1.657 29.831 31.823 -0.557 0.000 0.654 114 V HN 0.524 nan 8.190 nan 0.000 0.451 115 A N -0.755 121.894 122.820 -0.285 0.000 1.948 115 A HA -0.269 4.069 4.320 0.029 0.000 0.220 115 A C 2.542 179.993 177.584 -0.221 0.000 1.177 115 A CA 2.506 54.417 52.037 -0.209 0.000 0.636 115 A CB -0.617 18.305 19.000 -0.129 0.000 0.815 115 A HN 0.494 nan 8.150 nan 0.000 0.449 116 S N -1.052 114.481 115.700 -0.277 0.000 2.387 116 S HA -0.111 4.377 4.470 0.029 0.000 0.221 116 S C 1.778 176.170 174.600 -0.347 0.000 1.041 116 S CA 1.233 59.271 58.200 -0.271 0.000 0.959 116 S CB -0.348 62.699 63.200 -0.255 0.000 0.843 116 S HN 0.627 nan 8.310 nan 0.000 0.488 117 D N 1.358 121.406 120.400 -0.587 0.000 2.218 117 D HA -0.143 4.515 4.640 0.029 0.000 0.204 117 D C 1.967 178.111 176.300 -0.259 0.000 0.976 117 D CA 1.321 54.977 54.000 -0.574 0.000 0.853 117 D CB -0.139 40.041 40.800 -1.034 0.000 0.939 117 D HN 0.658 nan 8.370 nan 0.000 0.481 118 K N -0.078 120.198 120.400 -0.206 0.000 2.211 118 K HA -0.169 4.169 4.320 0.029 0.000 0.204 118 K C 1.371 177.941 176.600 -0.049 0.000 1.047 118 K CA 1.614 57.888 56.287 -0.022 0.000 0.935 118 K CB -0.436 32.054 32.500 -0.017 0.000 0.728 118 K HN 0.153 nan 8.250 nan 0.000 0.452 119 N N 0.502 119.143 118.700 -0.099 0.000 2.550 119 N HA -0.034 4.724 4.740 0.029 0.000 0.186 119 N C 0.575 176.038 175.510 -0.079 0.000 1.110 119 N CA 0.484 53.488 53.050 -0.078 0.000 0.912 119 N CB 0.059 38.495 38.487 -0.085 0.000 0.968 119 N HN 0.273 nan 8.380 nan 0.000 0.448 120 N N 0.178 118.814 118.700 -0.107 0.000 2.230 120 N HA 0.098 4.855 4.740 0.029 0.000 0.202 120 N C -0.458 174.988 175.510 -0.106 0.000 1.119 120 N CA 0.275 53.263 53.050 -0.104 0.000 0.851 120 N CB 0.510 38.920 38.487 -0.128 0.000 0.990 120 N HN 0.097 nan 8.380 nan 0.000 0.497 121 R N 0.301 120.747 120.500 -0.089 0.000 2.854 121 R HA 0.339 4.697 4.340 0.029 0.000 0.271 121 R C -0.630 175.681 176.300 0.018 0.000 0.996 121 R CA -0.716 55.341 56.100 -0.072 0.000 0.961 121 R CB 0.474 30.686 30.300 -0.147 0.000 1.182 121 R HN -0.101 nan 8.270 nan 0.000 0.479 122 N N 0.043 118.781 118.700 0.064 0.000 2.500 122 N HA 0.229 4.986 4.740 0.029 0.000 0.236 122 N C -1.172 174.389 175.510 0.086 0.000 1.022 122 N CA -0.064 53.023 53.050 0.061 0.000 0.935 122 N CB 0.399 38.915 38.487 0.047 0.000 1.147 122 N HN 0.418 nan 8.380 nan 0.000 0.512 123 c N 4.851 123.495 118.600 0.073 0.000 3.517 123 c HA 0.274 4.862 4.570 0.029 0.000 0.202 123 c C -1.077 173.039 174.090 0.042 0.000 1.370 123 c CA -0.943 55.431 56.329 0.075 0.000 1.308 123 c CB 0.576 43.158 42.510 0.120 0.000 1.840 123 c HN 0.621 nan 8.230 nan 0.000 0.525 124 P HA -0.138 nan 4.420 nan 0.000 0.220 124 P C 1.247 178.549 177.300 0.003 0.000 1.148 124 P CA 1.499 64.605 63.100 0.010 0.000 0.803 124 P CB 0.278 31.981 31.700 0.004 0.000 0.782 125 K N -0.648 119.753 120.400 0.002 0.000 2.400 125 K HA 0.297 4.634 4.320 0.029 0.000 0.194 125 K C 1.355 177.953 176.600 -0.003 0.000 1.033 125 K CA 0.647 56.927 56.287 -0.011 0.000 1.021 125 K CB 0.173 32.659 32.500 -0.023 0.000 0.808 125 K HN 0.288 nan 8.250 nan 0.000 0.505 126 G N -0.056 108.755 108.800 0.018 0.000 2.355 126 G HA2 -0.018 3.959 3.960 0.029 0.000 0.619 126 G HA3 -0.018 3.959 3.960 0.029 0.000 0.619 126 G C -1.618 173.319 174.900 0.062 0.000 1.337 126 G CA -0.926 44.193 45.100 0.030 0.000 0.993 126 G HN -0.120 nan 8.290 nan 0.000 0.599 127 V N -0.316 119.646 119.914 0.080 0.000 2.656 127 V HA 0.793 4.930 4.120 0.029 0.000 0.307 127 V C 0.148 176.317 176.094 0.125 0.000 1.051 127 V CA -0.728 61.656 62.300 0.140 0.000 0.893 127 V CB 1.660 33.587 31.823 0.174 0.000 0.999 127 V HN 1.020 nan 8.190 nan 0.000 0.426 128 V N 2.353 122.364 119.914 0.161 0.000 2.914 128 V HA 0.942 5.079 4.120 0.029 0.000 0.314 128 V C -0.016 176.191 176.094 0.189 0.000 1.084 128 V CA -0.668 61.711 62.300 0.131 0.000 0.963 128 V CB 2.056 33.934 31.823 0.092 0.000 1.025 128 V HN 1.047 nan 8.190 nan 0.000 0.432 129 A N 1.666 124.566 122.820 0.133 0.000 2.356 129 A HA 0.796 5.134 4.320 0.029 0.000 0.310 129 A C -0.447 177.197 177.584 0.100 0.000 1.075 129 A CA -0.497 51.628 52.037 0.146 0.000 0.746 129 A CB 1.814 20.867 19.000 0.089 0.000 1.221 129 A HN 0.778 nan 8.150 nan 0.000 0.443 130 S N 2.281 118.040 115.700 0.099 0.000 2.474 130 S HA 0.614 5.101 4.470 0.029 0.000 0.321 130 S C -0.902 173.741 174.600 0.070 0.000 1.080 130 S CA -0.401 57.840 58.200 0.068 0.000 1.106 130 S CB -0.161 63.064 63.200 0.043 0.000 0.984 130 S HN 0.573 nan 8.310 nan 0.000 0.464 131 L N 4.766 126.030 121.223 0.067 0.000 2.313 131 L HA 0.400 4.758 4.340 0.029 0.000 0.273 131 L C -0.025 176.897 176.870 0.085 0.000 1.028 131 L CA -0.323 54.562 54.840 0.075 0.000 0.871 131 L CB 1.491 43.587 42.059 0.063 0.000 1.242 131 L HN 0.557 nan 8.230 nan 0.000 0.434 132 S N 5.001 120.765 115.700 0.107 0.000 3.315 132 S HA 0.551 5.039 4.470 0.029 0.000 0.195 132 S C -0.431 174.286 174.600 0.195 0.000 1.394 132 S CA -0.497 57.795 58.200 0.152 0.000 0.983 132 S CB -0.357 62.938 63.200 0.158 0.000 1.370 132 S HN 0.392 nan 8.310 nan 0.000 0.491 133 L N -1.700 119.599 121.223 0.127 0.000 2.720 133 L HA 1.090 5.448 4.340 0.029 0.000 0.261 133 L C -0.363 176.567 176.870 0.100 0.000 1.046 133 L CA -0.917 53.988 54.840 0.108 0.000 0.886 133 L CB 0.699 42.829 42.059 0.118 0.000 1.493 133 L HN 0.226 nan 8.230 nan 0.000 0.407 134 G N -2.117 106.751 108.800 0.113 0.000 2.411 134 G HA2 0.735 4.713 3.960 0.029 0.000 0.295 134 G HA3 0.735 4.713 3.960 0.029 0.000 0.295 134 G C -1.198 173.815 174.900 0.188 0.000 1.542 134 G CA 0.123 45.316 45.100 0.155 0.000 0.814 134 G HN 1.294 nan 8.290 nan 0.000 0.557 135 G N -1.325 107.662 108.800 0.312 0.000 2.706 135 G HA2 0.814 4.791 3.960 0.029 0.000 0.307 135 G HA3 0.814 4.791 3.960 0.029 0.000 0.307 135 G C 0.233 175.376 174.900 0.406 0.000 1.307 135 G CA 0.389 45.658 45.100 0.282 0.000 0.790 135 G HN 1.497 nan 8.290 nan 0.000 0.503 136 G N -1.508 107.452 108.800 0.266 0.000 2.636 136 G HA2 0.400 4.378 3.960 0.029 0.000 0.246 136 G HA3 0.400 4.378 3.960 0.029 0.000 0.246 136 G C -0.215 174.800 174.900 0.192 0.000 1.216 136 G CA -0.178 45.003 45.100 0.135 0.000 0.854 136 G HN 0.791 nan 8.290 nan 0.000 0.572 137 Y N 0.588 120.868 120.300 -0.034 0.000 2.810 137 Y HA 0.264 4.831 4.550 0.029 0.000 0.332 137 Y C 0.668 176.577 175.900 0.016 0.000 1.243 137 Y CA 1.158 59.247 58.100 -0.019 0.000 1.537 137 Y CB 0.492 38.911 38.460 -0.068 0.000 1.265 137 Y HN 0.469 nan 8.280 nan 0.000 0.572 138 S N 3.837 119.077 115.700 -0.767 0.000 2.720 138 S HA 0.260 4.747 4.470 0.029 0.000 0.278 138 S C 0.485 174.612 174.600 -0.788 0.000 1.172 138 S CA -0.230 57.617 58.200 -0.588 0.000 1.019 138 S CB 0.604 63.508 63.200 -0.493 0.000 1.049 138 S HN 0.897 nan 8.310 nan 0.000 0.483 139 S N 3.827 119.208 115.700 -0.533 0.000 2.399 139 S HA -0.094 4.393 4.470 0.029 0.000 0.231 139 S C 1.761 176.214 174.600 -0.245 0.000 1.022 139 S CA 1.631 59.645 58.200 -0.311 0.000 0.983 139 S CB -0.597 62.584 63.200 -0.031 0.000 0.803 139 S HN 0.608 nan 8.310 nan 0.000 0.480 140 S N 1.332 116.893 115.700 -0.232 0.000 2.368 140 S HA 0.012 4.500 4.470 0.029 0.000 0.224 140 S C 1.959 176.409 174.600 -0.250 0.000 1.029 140 S CA 1.142 59.227 58.200 -0.192 0.000 0.988 140 S CB -0.525 62.583 63.200 -0.153 0.000 0.838 140 S HN 0.440 nan 8.310 nan 0.000 0.462 141 V N 2.761 122.437 119.914 -0.396 0.000 2.358 141 V HA -0.149 3.989 4.120 0.029 0.000 0.246 141 V C 2.093 178.016 176.094 -0.286 0.000 1.047 141 V CA 1.560 63.604 62.300 -0.426 0.000 1.035 141 V CB -0.835 30.540 31.823 -0.746 0.000 0.658 141 V HN 0.379 nan 8.190 nan 0.000 0.452 142 N N 0.012 118.533 118.700 -0.299 0.000 2.120 142 N HA -0.148 4.610 4.740 0.029 0.000 0.188 142 N C 2.135 177.570 175.510 -0.125 0.000 1.024 142 N CA 1.751 54.686 53.050 -0.192 0.000 0.852 142 N CB -0.528 37.840 38.487 -0.198 0.000 1.003 142 N HN 0.418 nan 8.380 nan 0.000 0.424 143 S N -0.021 115.602 115.700 -0.128 0.000 2.382 143 S HA -0.007 4.480 4.470 0.029 0.000 0.228 143 S C 1.918 176.472 174.600 -0.077 0.000 1.027 143 S CA 1.191 59.341 58.200 -0.084 0.000 0.991 143 S CB -0.271 62.883 63.200 -0.077 0.000 0.823 143 S HN 0.385 nan 8.310 nan 0.000 0.469 144 A N 1.238 124.000 122.820 -0.097 0.000 1.902 144 A HA 0.214 4.552 4.320 0.029 0.000 0.217 144 A C 2.455 180.000 177.584 -0.065 0.000 1.181 144 A CA 1.799 53.788 52.037 -0.080 0.000 0.623 144 A CB -1.325 17.619 19.000 -0.093 0.000 0.818 144 A HN 0.749 nan 8.150 nan 0.000 0.443 145 A N -0.186 122.592 122.820 -0.070 0.000 1.898 145 A HA 0.205 4.543 4.320 0.029 0.000 0.216 145 A C 2.486 180.049 177.584 -0.036 0.000 1.181 145 A CA 1.923 53.931 52.037 -0.048 0.000 0.620 145 A CB -0.956 18.017 19.000 -0.046 0.000 0.819 145 A HN 1.026 nan 8.150 nan 0.000 0.442 146 A N -0.153 122.644 122.820 -0.039 0.000 1.933 146 A HA -0.165 4.173 4.320 0.029 0.000 0.218 146 A C 2.248 179.816 177.584 -0.028 0.000 1.175 146 A CA 1.497 53.517 52.037 -0.027 0.000 0.628 146 A CB -0.462 18.523 19.000 -0.025 0.000 0.814 146 A HN 0.544 nan 8.150 nan 0.000 0.444 147 R N -1.245 119.233 120.500 -0.037 0.000 2.081 147 R HA -0.114 4.244 4.340 0.029 0.000 0.235 147 R C 2.135 178.410 176.300 -0.041 0.000 1.131 147 R CA 1.434 57.511 56.100 -0.038 0.000 0.960 147 R CB -0.599 29.676 30.300 -0.042 0.000 0.856 147 R HN 0.494 nan 8.270 nan 0.000 0.436 148 L N 1.381 122.577 121.223 -0.045 0.000 2.017 148 L HA -0.225 4.132 4.340 0.029 0.000 0.208 148 L C 2.430 179.276 176.870 -0.040 0.000 1.073 148 L CA 1.896 56.704 54.840 -0.053 0.000 0.745 148 L CB -0.641 41.387 42.059 -0.051 0.000 0.894 148 L HN 0.063 nan 8.230 nan 0.000 0.432 149 Q N -0.621 119.164 119.800 -0.025 0.000 2.030 149 Q HA -0.237 4.121 4.340 0.029 0.000 0.204 149 Q C 2.520 178.512 176.000 -0.013 0.000 0.986 149 Q CA 2.440 58.236 55.803 -0.012 0.000 0.843 149 Q CB -0.800 27.936 28.738 -0.004 0.000 0.904 149 Q HN 0.599 nan 8.270 nan 0.000 0.420 150 S N -0.649 115.041 115.700 -0.017 0.000 2.387 150 S HA -0.199 4.289 4.470 0.029 0.000 0.230 150 S C 1.861 176.447 174.600 -0.022 0.000 1.035 150 S CA 1.808 59.998 58.200 -0.017 0.000 1.014 150 S CB -0.680 62.509 63.200 -0.019 0.000 0.836 150 S HN 0.664 nan 8.310 nan 0.000 0.466 151 S N -0.248 115.433 115.700 -0.032 0.000 2.555 151 S HA 0.283 4.770 4.470 0.029 0.000 0.230 151 S C 1.384 175.964 174.600 -0.033 0.000 0.978 151 S CA 1.015 59.191 58.200 -0.040 0.000 0.934 151 S CB -0.451 62.712 63.200 -0.061 0.000 0.766 151 S HN 1.489 nan 8.310 nan 0.000 0.533 152 G N -0.355 108.432 108.800 -0.022 0.000 2.151 152 G HA2 -0.119 3.859 3.960 0.029 0.000 0.156 152 G HA3 -0.119 3.859 3.960 0.029 0.000 0.156 152 G C -0.300 174.599 174.900 -0.003 0.000 1.017 152 G CA -0.234 44.859 45.100 -0.011 0.000 0.686 152 G HN 0.665 nan 8.290 nan 0.000 0.503 153 V N 2.080 121.990 119.914 -0.007 0.000 2.459 153 V HA 0.650 4.787 4.120 0.029 0.000 0.295 153 V C 0.750 176.856 176.094 0.020 0.000 1.029 153 V CA -0.964 61.341 62.300 0.009 0.000 0.874 153 V CB 1.798 33.608 31.823 -0.021 0.000 0.985 153 V HN 0.432 nan 8.190 nan 0.000 0.438 154 M N 6.046 125.670 119.600 0.039 0.000 2.266 154 M HA 0.281 4.779 4.480 0.029 0.000 0.340 154 M C -0.963 175.365 176.300 0.046 0.000 1.486 154 M CA 0.244 55.570 55.300 0.042 0.000 1.209 154 M CB 0.627 33.257 32.600 0.051 0.000 1.714 154 M HN 0.434 nan 8.290 nan 0.000 0.459 155 V N 5.924 125.859 119.914 0.035 0.000 2.364 155 V HA 0.565 4.702 4.120 0.029 0.000 0.272 155 V C 0.326 176.443 176.094 0.039 0.000 1.036 155 V CA -0.761 61.559 62.300 0.034 0.000 0.880 155 V CB 0.764 32.598 31.823 0.017 0.000 0.991 155 V HN 0.905 nan 8.190 nan 0.000 0.460 156 A N 5.516 128.364 122.820 0.046 0.000 2.318 156 A HA 0.883 5.221 4.320 0.029 0.000 0.324 156 A C -0.454 177.156 177.584 0.044 0.000 1.170 156 A CA -0.520 51.544 52.037 0.045 0.000 0.810 156 A CB 1.507 20.539 19.000 0.053 0.000 1.198 156 A HN 1.328 nan 8.150 nan 0.000 0.484 157 V N -0.185 119.750 119.914 0.036 0.000 2.876 157 V HA 0.911 5.049 4.120 0.029 0.000 0.312 157 V C 0.205 176.320 176.094 0.035 0.000 1.085 157 V CA -0.547 61.777 62.300 0.040 0.000 0.945 157 V CB 1.213 33.056 31.823 0.033 0.000 1.017 157 V HN 1.711 nan 8.190 nan 0.000 0.428 158 A N 2.865 125.715 122.820 0.049 0.000 2.440 158 A HA 0.711 5.048 4.320 0.029 0.000 0.251 158 A C 1.503 179.098 177.584 0.018 0.000 1.089 158 A CA 0.229 52.293 52.037 0.045 0.000 0.779 158 A CB 0.712 19.752 19.000 0.068 0.000 1.022 158 A HN 2.161 nan 8.150 nan 0.000 0.492 159 A N 2.275 125.091 122.820 -0.007 0.000 1.972 159 A HA 0.428 4.766 4.320 0.029 0.000 0.219 159 A C 1.505 179.048 177.584 -0.068 0.000 1.169 159 A CA 1.737 53.754 52.037 -0.034 0.000 0.635 159 A CB -0.858 18.099 19.000 -0.072 0.000 0.810 159 A HN 2.841 nan 8.150 nan 0.000 0.446 160 G N -1.912 106.853 108.800 -0.059 0.000 2.515 160 G HA2 0.035 4.013 3.960 0.029 0.000 0.686 160 G HA3 0.035 4.013 3.960 0.029 0.000 0.686 160 G C -0.735 174.126 174.900 -0.065 0.000 1.274 160 G CA -0.202 44.806 45.100 -0.153 0.000 0.874 160 G HN 0.234 nan 8.290 nan 0.000 0.631 161 N N 0.806 119.463 118.700 -0.072 0.000 2.458 161 N HA 0.155 4.913 4.740 0.029 0.000 0.274 161 N C 0.818 176.363 175.510 0.058 0.000 1.242 161 N CA -0.337 52.770 53.050 0.093 0.000 0.904 161 N CB 0.321 38.786 38.487 -0.036 0.000 1.206 161 N HN 0.529 nan 8.380 nan 0.000 0.510 162 N N 0.782 119.449 118.700 -0.054 0.000 2.236 162 N HA -0.001 4.757 4.740 0.029 0.000 0.196 162 N C -0.047 175.503 175.510 0.066 0.000 1.114 162 N CA -0.035 53.000 53.050 -0.025 0.000 0.859 162 N CB 0.363 38.771 38.487 -0.132 0.000 0.982 162 N HN 0.354 nan 8.380 nan 0.000 0.493 163 N N 0.587 119.350 118.700 0.106 0.000 2.725 163 N HA -0.226 4.532 4.740 0.029 0.000 0.251 163 N C -0.835 174.798 175.510 0.206 0.000 1.031 163 N CA 0.178 53.346 53.050 0.198 0.000 0.720 163 N CB -0.536 38.071 38.487 0.199 0.000 0.930 163 N HN 0.336 nan 8.380 nan 0.000 0.543 164 A N 0.066 122.838 122.820 -0.079 0.000 2.564 164 A HA 0.422 4.760 4.320 0.029 0.000 0.288 164 A C -0.946 176.213 177.584 -0.708 0.000 1.164 164 A CA -0.630 51.284 52.037 -0.205 0.000 0.712 164 A CB 1.260 20.316 19.000 0.093 0.000 1.303 164 A HN 0.304 nan 8.150 nan 0.000 0.418 165 D N 0.937 121.058 120.400 -0.465 0.000 2.371 165 D HA 0.345 5.002 4.640 0.029 0.000 0.256 165 D C 1.274 177.557 176.300 -0.027 0.000 1.193 165 D CA 0.713 54.502 54.000 -0.353 0.000 0.881 165 D CB 1.489 42.243 40.800 -0.076 0.000 1.143 165 D HN 0.562 nan 8.370 nan 0.000 0.473 166 A N 4.917 127.721 122.820 -0.027 0.000 2.178 166 A HA -0.197 4.141 4.320 0.029 0.000 0.218 166 A C 2.007 179.706 177.584 0.191 0.000 1.157 166 A CA 1.127 53.254 52.037 0.151 0.000 0.689 166 A CB -0.319 18.709 19.000 0.047 0.000 0.787 166 A HN 0.778 nan 8.150 nan 0.000 0.465 167 R N -0.062 120.497 120.500 0.100 0.000 2.170 167 R HA -0.128 4.229 4.340 0.029 0.000 0.242 167 R C 0.875 177.209 176.300 0.055 0.000 1.145 167 R CA 1.977 58.120 56.100 0.071 0.000 0.984 167 R CB -0.791 29.519 30.300 0.016 0.000 0.869 167 R HN 0.568 nan 8.270 nan 0.000 0.455 168 N N -1.011 117.686 118.700 -0.005 0.000 2.314 168 N HA 0.095 4.852 4.740 0.029 0.000 0.200 168 N C -1.085 174.158 175.510 -0.444 0.000 1.135 168 N CA -0.124 52.783 53.050 -0.238 0.000 0.835 168 N CB 0.311 38.553 38.487 -0.409 0.000 0.989 168 N HN 0.150 nan 8.380 nan 0.000 0.478 169 Y N -0.877 119.510 120.300 0.145 0.000 2.576 169 Y HA 0.523 5.092 4.550 0.031 0.000 0.346 169 Y C -0.160 175.798 175.900 0.098 0.000 1.018 169 Y CA -0.993 57.181 58.100 0.123 0.000 1.050 169 Y CB 1.972 40.475 38.460 0.072 0.000 1.280 169 Y HN -0.282 nan 8.280 nan 0.000 0.474 170 S N 2.172 117.996 115.700 0.205 0.000 2.541 170 S HA 0.336 4.823 4.470 0.029 0.000 0.280 170 S C -2.460 172.173 174.600 0.055 0.000 1.112 170 S CA -1.262 56.951 58.200 0.021 0.000 0.925 170 S CB 2.140 65.203 63.200 -0.228 0.000 1.067 170 S HN 0.470 nan 8.310 nan 0.000 0.479 171 P HA 0.146 nan 4.420 nan 0.000 0.253 171 P C 0.920 178.232 177.300 0.021 0.000 1.281 171 P CA 0.109 63.190 63.100 -0.031 0.000 0.792 171 P CB -0.181 31.498 31.700 -0.036 0.000 1.193 172 A N 1.632 124.494 122.820 0.069 0.000 1.948 172 A HA -0.190 4.147 4.320 0.029 0.000 0.220 172 A C 2.269 179.899 177.584 0.077 0.000 1.177 172 A CA 2.315 54.396 52.037 0.073 0.000 0.636 172 A CB -1.398 17.661 19.000 0.098 0.000 0.815 172 A HN 0.417 nan 8.150 nan 0.000 0.449 173 S N -0.557 115.208 115.700 0.108 0.000 2.603 173 S HA 0.087 4.575 4.470 0.029 0.000 0.220 173 S C 0.533 175.192 174.600 0.098 0.000 0.967 173 S CA 0.467 58.744 58.200 0.128 0.000 0.920 173 S CB -0.187 63.151 63.200 0.230 0.000 0.773 173 S HN 0.492 nan 8.310 nan 0.000 0.529 174 E N 3.092 123.323 120.200 0.052 0.000 2.217 174 E HA 0.264 4.632 4.350 0.029 0.000 0.279 174 E C -1.876 174.743 176.600 0.032 0.000 1.068 174 E CA -2.487 53.932 56.400 0.030 0.000 0.882 174 E CB 0.865 30.560 29.700 -0.007 0.000 1.039 174 E HN 0.081 nan 8.360 nan 0.000 0.418 175 P HA -0.151 nan 4.420 nan 0.000 0.218 175 P C 0.735 178.050 177.300 0.024 0.000 1.148 175 P CA 1.422 64.541 63.100 0.032 0.000 0.822 175 P CB 0.182 31.901 31.700 0.032 0.000 0.784 176 S N -1.918 113.793 115.700 0.019 0.000 2.593 176 S HA 0.114 4.602 4.470 0.029 0.000 0.217 176 S C 0.808 175.418 174.600 0.016 0.000 0.966 176 S CA -0.130 58.079 58.200 0.016 0.000 0.914 176 S CB -1.208 61.998 63.200 0.010 0.000 0.776 176 S HN 0.054 nan 8.310 nan 0.000 0.523 177 V N -1.925 117.999 119.914 0.016 0.000 3.093 177 V HA 0.613 4.750 4.120 0.029 0.000 0.320 177 V C 0.155 176.262 176.094 0.022 0.000 1.093 177 V CA -1.449 60.862 62.300 0.018 0.000 1.016 177 V CB 0.935 32.765 31.823 0.012 0.000 1.096 177 V HN 0.247 nan 8.190 nan 0.000 0.452 178 c N 2.410 121.025 118.600 0.026 0.000 2.256 178 c HA 0.608 5.196 4.570 0.029 0.000 0.333 178 c C 0.748 174.845 174.090 0.012 0.000 1.183 178 c CA 0.115 56.459 56.329 0.025 0.000 1.692 178 c CB -1.109 41.423 42.510 0.038 0.000 2.274 178 c HN 1.009 nan 8.230 nan 0.000 0.509 179 T N 5.283 119.835 114.554 -0.003 0.000 2.771 179 T HA 0.415 4.783 4.350 0.029 0.000 0.291 179 T C -0.208 174.447 174.700 -0.075 0.000 0.954 179 T CA -0.211 61.875 62.100 -0.023 0.000 1.045 179 T CB 0.907 69.766 68.868 -0.015 0.000 0.917 179 T HN 0.479 nan 8.240 nan 0.000 0.484 180 V N 3.297 123.164 119.914 -0.079 0.000 2.409 180 V HA 0.672 4.809 4.120 0.029 0.000 0.291 180 V C 0.836 176.811 176.094 -0.198 0.000 1.020 180 V CA -0.846 61.378 62.300 -0.127 0.000 0.848 180 V CB 1.535 33.342 31.823 -0.026 0.000 0.990 180 V HN 1.004 nan 8.190 nan 0.000 0.430 181 G N 2.892 111.390 108.800 -0.503 0.000 2.522 181 G HA2 0.712 4.689 3.960 0.029 0.000 0.304 181 G HA3 0.712 4.689 3.960 0.029 0.000 0.304 181 G C -0.439 174.428 174.900 -0.055 0.000 1.210 181 G CA -0.189 44.603 45.100 -0.513 0.000 0.960 181 G HN 1.086 nan 8.290 nan 0.000 0.497 182 A N -0.193 122.782 122.820 0.258 0.000 2.350 182 A HA 0.802 5.140 4.320 0.029 0.000 0.324 182 A C 0.227 178.010 177.584 0.331 0.000 1.118 182 A CA -0.115 52.105 52.037 0.306 0.000 0.783 182 A CB 1.380 20.558 19.000 0.297 0.000 1.236 182 A HN 1.605 nan 8.150 nan 0.000 0.457 183 S N 0.902 116.770 115.700 0.280 0.000 2.677 183 S HA 0.799 5.287 4.470 0.029 0.000 0.304 183 S C -0.768 173.977 174.600 0.241 0.000 1.108 183 S CA -0.459 57.840 58.200 0.165 0.000 0.944 183 S CB 1.603 64.881 63.200 0.131 0.000 1.127 183 S HN 0.855 nan 8.310 nan 0.000 0.511 184 D N -0.491 119.962 120.400 0.089 0.000 2.494 184 D HA 0.343 5.001 4.640 0.029 0.000 0.259 184 D C 0.925 176.891 176.300 -0.557 0.000 1.109 184 D CA -1.106 52.855 54.000 -0.065 0.000 1.040 184 D CB 0.638 41.393 40.800 -0.075 0.000 1.175 184 D HN 0.538 nan 8.370 nan 0.000 0.584 185 R N -1.081 118.628 120.500 -1.318 0.000 2.200 185 R HA -0.138 4.220 4.340 0.029 0.000 0.234 185 R C 0.340 176.001 176.300 -1.065 0.000 1.127 185 R CA 1.087 56.093 56.100 -1.823 0.000 0.989 185 R CB -0.184 28.977 30.300 -1.898 0.000 0.869 185 R HN 0.528 nan 8.270 nan 0.000 0.459 186 Y N 0.242 120.323 120.300 -0.365 0.000 2.607 186 Y HA 0.196 4.755 4.550 0.015 0.000 0.266 186 Y C -0.244 175.569 175.900 -0.145 0.000 1.178 186 Y CA -0.661 57.315 58.100 -0.206 0.000 1.226 186 Y CB 0.466 38.821 38.460 -0.174 0.000 1.144 186 Y HN 0.047 nan 8.280 nan 0.000 0.528 187 D N 0.619 120.980 120.400 -0.066 0.000 2.800 187 D HA -0.211 4.447 4.640 0.029 0.000 0.232 187 D C -0.228 176.035 176.300 -0.063 0.000 1.137 187 D CA 0.611 54.586 54.000 -0.042 0.000 0.718 187 D CB -0.860 39.923 40.800 -0.029 0.000 1.084 187 D HN 0.421 nan 8.370 nan 0.000 0.432 188 R N 0.206 120.671 120.500 -0.059 0.000 2.474 188 R HA 0.455 4.812 4.340 0.029 0.000 0.295 188 R C 0.716 176.939 176.300 -0.129 0.000 0.980 188 R CA -0.913 55.133 56.100 -0.090 0.000 0.934 188 R CB 1.602 31.868 30.300 -0.056 0.000 1.101 188 R HN 0.018 nan 8.270 nan 0.000 0.469 189 R N 1.449 121.832 120.500 -0.194 0.000 2.537 189 R HA -0.025 4.333 4.340 0.029 0.000 0.281 189 R C -0.562 175.645 176.300 -0.154 0.000 0.988 189 R CA 0.373 56.353 56.100 -0.199 0.000 1.077 189 R CB 0.425 30.608 30.300 -0.194 0.000 0.932 189 R HN 0.580 nan 8.270 nan 0.000 0.409 190 S N 2.389 117.971 115.700 -0.196 0.000 2.552 190 S HA -0.080 4.407 4.470 0.029 0.000 0.289 190 S C 1.512 175.814 174.600 -0.498 0.000 1.304 190 S CA 0.108 58.041 58.200 -0.447 0.000 1.063 190 S CB 1.257 63.910 63.200 -0.912 0.000 0.848 190 S HN 0.827 nan 8.310 nan 0.000 0.499 191 S N 2.505 117.988 115.700 -0.361 0.000 2.419 191 S HA -0.184 4.304 4.470 0.029 0.000 0.235 191 S C 1.365 175.918 174.600 -0.079 0.000 1.019 191 S CA 1.362 59.477 58.200 -0.142 0.000 0.982 191 S CB -0.694 62.501 63.200 -0.007 0.000 0.789 191 S HN 0.831 nan 8.310 nan 0.000 0.490 192 F N 1.475 121.478 119.950 0.088 0.000 2.754 192 F HA 0.495 5.038 4.527 0.026 0.000 0.297 192 F C 0.969 176.822 175.800 0.088 0.000 1.122 192 F CA -0.596 57.449 58.000 0.075 0.000 1.400 192 F CB -0.940 38.090 39.000 0.050 0.000 1.117 192 F HN 0.106 nan 8.300 nan 0.000 0.587 193 S N 1.690 117.298 115.700 -0.154 0.000 2.537 193 S HA 0.090 4.577 4.470 0.029 0.000 0.286 193 S C 0.231 174.937 174.600 0.177 0.000 1.299 193 S CA -0.441 57.812 58.200 0.089 0.000 1.067 193 S CB -0.437 62.804 63.200 0.069 0.000 0.864 193 S HN 0.504 nan 8.310 nan 0.000 0.494 194 N N 2.284 121.040 118.700 0.094 0.000 2.340 194 N HA 0.339 5.096 4.740 0.029 0.000 0.236 194 N C -0.562 175.000 175.510 0.087 0.000 1.296 194 N CA 0.258 53.283 53.050 -0.042 0.000 0.896 194 N CB 0.311 38.702 38.487 -0.159 0.000 1.127 194 N HN 0.734 nan 8.380 nan 0.000 0.442 195 Y N -2.543 117.820 120.300 0.105 0.000 2.974 195 Y HA 0.833 5.400 4.550 0.029 0.000 0.310 195 Y C 0.054 176.016 175.900 0.103 0.000 1.526 195 Y CA -0.977 57.203 58.100 0.132 0.000 1.087 195 Y CB 0.749 39.307 38.460 0.163 0.000 1.404 195 Y HN 0.693 nan 8.280 nan 0.000 0.491 196 G N -0.341 108.672 108.800 0.356 0.000 2.406 196 G HA2 0.194 4.172 3.960 0.029 0.000 0.680 196 G HA3 0.194 4.172 3.960 0.029 0.000 0.680 196 G C 0.207 175.191 174.900 0.140 0.000 1.338 196 G CA -0.235 44.994 45.100 0.214 0.000 0.941 196 G HN 1.506 nan 8.290 nan 0.000 0.633 197 S N -1.143 114.621 115.700 0.107 0.000 2.442 197 S HA -0.075 4.413 4.470 0.029 0.000 0.236 197 S C 2.285 176.917 174.600 0.054 0.000 1.007 197 S CA 2.133 60.375 58.200 0.071 0.000 0.965 197 S CB 0.134 63.369 63.200 0.058 0.000 0.773 197 S HN 1.800 nan 8.310 nan 0.000 0.504 198 V N 0.612 120.558 119.914 0.053 0.000 2.970 198 V HA 0.227 4.365 4.120 0.029 0.000 0.260 198 V C 0.653 176.760 176.094 0.021 0.000 1.100 198 V CA 0.449 62.774 62.300 0.041 0.000 1.122 198 V CB -0.660 31.194 31.823 0.052 0.000 0.721 198 V HN 0.423 nan 8.190 nan 0.000 0.483 199 L N 1.012 122.241 121.223 0.010 0.000 2.453 199 L HA 0.139 4.497 4.340 0.029 0.000 0.272 199 L C 1.291 178.146 176.870 -0.025 0.000 1.182 199 L CA 0.972 55.783 54.840 -0.047 0.000 0.858 199 L CB 0.426 42.421 42.059 -0.106 0.000 1.120 199 L HN 0.240 nan 8.230 nan 0.000 0.474 200 D N 2.248 122.621 120.400 -0.045 0.000 2.422 200 D HA 0.232 4.890 4.640 0.029 0.000 0.218 200 D C -0.038 176.264 176.300 0.003 0.000 1.047 200 D CA 0.572 54.569 54.000 -0.005 0.000 0.885 200 D CB 1.260 42.065 40.800 0.009 0.000 1.035 200 D HN 0.262 nan 8.370 nan 0.000 0.502 201 I N -0.652 119.880 120.570 -0.064 0.000 2.842 201 I HA 0.271 4.459 4.170 0.029 0.000 0.296 201 I C -2.016 173.992 176.117 -0.183 0.000 1.538 201 I CA -0.687 60.608 61.300 -0.007 0.000 0.994 201 I CB 1.898 39.922 38.000 0.041 0.000 1.372 201 I HN -0.351 nan 8.210 nan 0.000 0.478 202 F N 3.610 123.593 119.950 0.054 0.000 2.458 202 F HA 0.862 5.406 4.527 0.029 0.000 0.330 202 F C 0.800 176.624 175.800 0.041 0.000 1.082 202 F CA -0.112 57.918 58.000 0.051 0.000 0.995 202 F CB 2.145 41.171 39.000 0.043 0.000 1.170 202 F HN 0.497 nan 8.300 nan 0.000 0.478 203 G N 1.538 110.446 108.800 0.180 0.000 2.680 203 G HA2 0.614 4.592 3.960 0.029 0.000 0.290 203 G HA3 0.614 4.592 3.960 0.029 0.000 0.290 203 G C -3.242 171.651 174.900 -0.012 0.000 1.355 203 G CA -2.128 43.001 45.100 0.049 0.000 0.903 203 G HN 0.230 nan 8.290 nan 0.000 0.474 204 P HA 0.194 nan 4.420 nan 0.000 0.262 204 P C 0.630 177.838 177.300 -0.153 0.000 1.199 204 P CA 0.565 63.434 63.100 -0.385 0.000 0.763 204 P CB 1.178 32.133 31.700 -1.241 0.000 0.790 205 G N 1.852 110.774 108.800 0.203 0.000 3.314 205 G HA2 0.047 4.024 3.960 0.029 0.000 0.230 205 G HA3 0.047 4.024 3.960 0.029 0.000 0.230 205 G C -0.110 175.071 174.900 0.469 0.000 1.058 205 G CA 0.121 45.416 45.100 0.324 0.000 0.926 205 G HN 0.405 nan 8.290 nan 0.000 0.564 206 T N 1.531 116.398 114.554 0.522 0.000 2.771 206 T HA 0.483 4.851 4.350 0.029 0.000 0.281 206 T C 0.351 175.357 174.700 0.509 0.000 0.982 206 T CA 0.080 62.470 62.100 0.483 0.000 0.978 206 T CB 1.323 70.389 68.868 0.330 0.000 0.930 206 T HN 0.228 nan 8.240 nan 0.000 0.447 207 S N 2.447 118.361 115.700 0.358 0.000 3.766 207 S HA -0.108 4.380 4.470 0.029 0.000 0.416 207 S C -0.064 174.772 174.600 0.394 0.000 0.902 207 S CA -0.154 58.237 58.200 0.318 0.000 1.283 207 S CB -1.154 62.208 63.200 0.269 0.000 0.891 207 S HN 0.573 nan 8.310 nan 0.000 0.556 208 I N 2.001 122.737 120.570 0.277 0.000 2.312 208 I HA 0.349 4.536 4.170 0.029 0.000 0.290 208 I C 0.248 176.491 176.117 0.209 0.000 1.008 208 I CA -0.671 60.752 61.300 0.205 0.000 1.226 208 I CB 1.106 39.253 38.000 0.246 0.000 1.371 208 I HN 0.401 nan 8.210 nan 0.000 0.468 209 L N 6.803 128.079 121.223 0.087 0.000 2.319 209 L HA 0.514 4.872 4.340 0.029 0.000 0.280 209 L C 0.201 176.883 176.870 -0.313 0.000 1.099 209 L CA 1.028 55.852 54.840 -0.027 0.000 0.828 209 L CB 0.956 43.025 42.059 0.016 0.000 1.150 209 L HN 0.739 nan 8.230 nan 0.000 0.442 210 S N 1.775 117.103 115.700 -0.620 0.000 2.703 210 S HA 0.613 5.101 4.470 0.029 0.000 0.273 210 S C -0.729 173.389 174.600 -0.803 0.000 1.178 210 S CA -0.082 57.532 58.200 -0.978 0.000 0.838 210 S CB 0.728 63.233 63.200 -1.159 0.000 1.178 210 S HN 0.896 nan 8.310 nan 0.000 0.494 211 T N 0.494 114.678 114.554 -0.618 0.000 2.856 211 T HA 0.420 4.787 4.350 0.029 0.000 0.306 211 T C -0.377 174.381 174.700 0.095 0.000 1.062 211 T CA -0.271 61.602 62.100 -0.379 0.000 1.083 211 T CB 0.399 68.864 68.868 -0.673 0.000 0.984 211 T HN 0.564 nan 8.240 nan 0.000 0.542 212 W N 2.028 123.327 121.300 -0.002 0.000 3.038 212 W HA 0.502 5.182 4.660 0.033 0.000 0.347 212 W C -0.481 176.136 176.519 0.163 0.000 1.219 212 W CA -1.606 55.798 57.345 0.099 0.000 1.142 212 W CB 1.595 31.103 29.460 0.081 0.000 1.484 212 W HN 0.911 nan 8.180 nan 0.000 0.586 213 I N 0.656 121.103 120.570 -0.204 0.000 3.194 213 I HA 0.493 4.681 4.170 0.029 0.000 0.283 213 I C 1.160 177.346 176.117 0.116 0.000 1.199 213 I CA 0.872 62.139 61.300 -0.055 0.000 1.328 213 I CB 0.052 37.929 38.000 -0.205 0.000 1.404 213 I HN 0.753 nan 8.210 nan 0.000 0.618 214 G N 2.045 110.879 108.800 0.057 0.000 2.198 214 G HA2 -0.056 3.922 3.960 0.029 0.000 0.260 214 G HA3 -0.056 3.922 3.960 0.029 0.000 0.260 214 G C 0.967 175.860 174.900 -0.012 0.000 1.025 214 G CA 0.389 45.513 45.100 0.040 0.000 0.769 214 G HN 2.228 nan 8.290 nan 0.000 0.507 215 G N -1.703 107.035 108.800 -0.104 0.000 2.198 215 G HA2 0.082 4.060 3.960 0.029 0.000 0.260 215 G HA3 0.082 4.060 3.960 0.029 0.000 0.260 215 G C 0.812 175.589 174.900 -0.205 0.000 1.025 215 G CA 1.607 46.434 45.100 -0.456 0.000 0.769 215 G HN 2.369 nan 8.290 nan 0.000 0.507 216 S N -1.393 114.384 115.700 0.128 0.000 2.721 216 S HA 0.941 5.428 4.470 0.029 0.000 0.296 216 S C 0.044 174.806 174.600 0.269 0.000 1.093 216 S CA 0.463 58.773 58.200 0.183 0.000 0.959 216 S CB 2.280 65.572 63.200 0.153 0.000 1.301 216 S HN 1.682 nan 8.310 nan 0.000 0.550 217 T N -1.879 112.747 114.554 0.121 0.000 2.843 217 T HA 0.823 5.191 4.350 0.029 0.000 0.302 217 T C -1.087 173.575 174.700 -0.064 0.000 1.232 217 T CA -0.834 61.254 62.100 -0.020 0.000 1.009 217 T CB 1.837 70.594 68.868 -0.184 0.000 1.254 217 T HN 0.856 nan 8.240 nan 0.000 0.504 218 R N -0.127 120.313 120.500 -0.100 0.000 2.604 218 R HA 0.630 4.988 4.340 0.029 0.000 0.261 218 R C -1.540 174.742 176.300 -0.031 0.000 1.080 218 R CA -0.348 55.653 56.100 -0.164 0.000 0.917 218 R CB 2.298 32.389 30.300 -0.348 0.000 1.252 218 R HN 0.862 nan 8.270 nan 0.000 0.456 219 S N 4.310 119.970 115.700 -0.067 0.000 2.429 219 S HA 0.732 5.219 4.470 0.029 0.000 0.302 219 S C -0.271 174.287 174.600 -0.071 0.000 1.115 219 S CA -0.607 57.607 58.200 0.023 0.000 1.095 219 S CB 0.070 63.292 63.200 0.036 0.000 0.987 219 S HN 0.453 nan 8.310 nan 0.000 0.474 220 I N 1.137 121.661 120.570 -0.077 0.000 3.264 220 I HA 0.797 4.985 4.170 0.029 0.000 0.315 220 I C -0.794 175.306 176.117 -0.029 0.000 1.154 220 I CA -0.887 60.318 61.300 -0.159 0.000 0.962 220 I CB 2.157 39.952 38.000 -0.343 0.000 1.265 220 I HN 0.420 nan 8.210 nan 0.000 0.463 221 S N 0.378 116.049 115.700 -0.048 0.000 2.542 221 S HA 0.986 5.474 4.470 0.029 0.000 0.293 221 S C -0.325 174.161 174.600 -0.190 0.000 1.089 221 S CA -0.372 57.842 58.200 0.023 0.000 0.961 221 S CB 1.749 65.014 63.200 0.108 0.000 1.062 221 S HN 1.322 nan 8.310 nan 0.000 0.483 222 G N 0.310 109.073 108.800 -0.062 0.000 2.340 222 G HA2 0.323 4.301 3.960 0.029 0.000 0.300 222 G HA3 0.323 4.301 3.960 0.029 0.000 0.300 222 G C 0.295 175.344 174.900 0.249 0.000 1.488 222 G CA -0.037 44.944 45.100 -0.198 0.000 0.878 222 G HN 0.699 nan 8.290 nan 0.000 0.618 223 T N -1.848 112.880 114.554 0.289 0.000 3.007 223 T HA -0.005 4.362 4.350 0.029 0.000 0.270 223 T C 2.255 177.056 174.700 0.168 0.000 1.107 223 T CA 2.107 64.356 62.100 0.249 0.000 1.118 223 T CB -0.057 68.920 68.868 0.181 0.000 0.889 223 T HN 0.430 nan 8.240 nan 0.000 0.506 224 S N 1.030 116.822 115.700 0.153 0.000 2.442 224 S HA 0.071 4.558 4.470 0.029 0.000 0.236 224 S C 1.691 176.399 174.600 0.179 0.000 1.007 224 S CA 1.007 59.319 58.200 0.187 0.000 0.965 224 S CB -0.371 63.024 63.200 0.326 0.000 0.773 224 S HN 0.376 nan 8.310 nan 0.000 0.504 225 M N 0.416 120.136 119.600 0.200 0.000 2.466 225 M HA 0.304 4.801 4.480 0.029 0.000 0.265 225 M C 2.099 178.581 176.300 0.303 0.000 1.122 225 M CA 0.594 56.036 55.300 0.236 0.000 1.157 225 M CB -0.537 32.217 32.600 0.256 0.000 1.352 225 M HN 0.263 nan 8.290 nan 0.000 0.464 226 A N -0.657 122.314 122.820 0.252 0.000 1.897 226 A HA -0.096 4.241 4.320 0.029 0.000 0.215 226 A C 2.217 179.917 177.584 0.194 0.000 1.181 226 A CA 2.028 54.193 52.037 0.214 0.000 0.620 226 A CB -1.166 17.925 19.000 0.151 0.000 0.821 226 A HN 0.421 nan 8.150 nan 0.000 0.443 227 T N 1.039 115.678 114.554 0.141 0.000 2.635 227 T HA -0.105 4.263 4.350 0.029 0.000 0.267 227 T C -0.289 174.461 174.700 0.084 0.000 1.040 227 T CA 1.872 64.030 62.100 0.096 0.000 1.156 227 T CB -1.177 67.740 68.868 0.081 0.000 0.863 227 T HN 0.495 nan 8.240 nan 0.000 0.430 228 P HA -0.082 nan 4.420 nan 0.000 0.223 228 P C 1.152 178.418 177.300 -0.057 0.000 1.151 228 P CA 1.158 64.249 63.100 -0.015 0.000 0.787 228 P CB -0.194 31.464 31.700 -0.070 0.000 0.788 229 H N -0.296 118.751 119.070 -0.039 0.000 2.321 229 H HA -0.044 4.529 4.556 0.027 0.000 0.300 229 H C 2.036 177.347 175.328 -0.028 0.000 1.087 229 H CA 1.257 57.262 56.048 -0.071 0.000 1.319 229 H CB -0.576 29.131 29.762 -0.092 0.000 1.379 229 H HN -0.012 nan 8.280 nan 0.000 0.501 230 V N 1.190 121.189 119.914 0.141 0.000 2.358 230 V HA -0.224 3.914 4.120 0.029 0.000 0.246 230 V C 2.871 179.014 176.094 0.082 0.000 1.047 230 V CA 1.421 63.783 62.300 0.103 0.000 1.035 230 V CB -0.985 30.891 31.823 0.089 0.000 0.658 230 V HN 0.441 nan 8.190 nan 0.000 0.452 231 A N 0.746 123.603 122.820 0.062 0.000 1.883 231 A HA -0.149 4.188 4.320 0.029 0.000 0.217 231 A C 2.441 180.050 177.584 0.042 0.000 1.186 231 A CA 2.184 54.251 52.037 0.051 0.000 0.624 231 A CB -1.363 17.659 19.000 0.038 0.000 0.822 231 A HN 0.528 nan 8.150 nan 0.000 0.444 232 G N -0.400 108.407 108.800 0.011 0.000 2.418 232 G HA2 -0.148 3.830 3.960 0.029 0.000 0.217 232 G HA3 -0.148 3.830 3.960 0.029 0.000 0.217 232 G C 1.492 176.427 174.900 0.057 0.000 1.158 232 G CA 1.224 46.322 45.100 -0.002 0.000 0.771 232 G HN 0.505 nan 8.290 nan 0.000 0.545 233 L N 1.444 122.709 121.223 0.069 0.000 2.046 233 L HA 0.127 4.485 4.340 0.029 0.000 0.208 233 L C 3.065 180.052 176.870 0.195 0.000 1.077 233 L CA 2.146 57.065 54.840 0.132 0.000 0.747 233 L CB -0.805 41.327 42.059 0.123 0.000 0.896 233 L HN 0.240 nan 8.230 nan 0.000 0.432 234 A N -0.362 122.542 122.820 0.139 0.000 1.883 234 A HA -0.177 4.160 4.320 0.029 0.000 0.217 234 A C 2.479 180.121 177.584 0.096 0.000 1.186 234 A CA 2.180 54.287 52.037 0.117 0.000 0.624 234 A CB -1.308 17.747 19.000 0.091 0.000 0.822 234 A HN 0.600 nan 8.150 nan 0.000 0.444 235 A N -1.429 121.446 122.820 0.091 0.000 1.883 235 A HA -0.152 4.185 4.320 0.029 0.000 0.217 235 A C 2.171 179.806 177.584 0.085 0.000 1.186 235 A CA 1.805 53.882 52.037 0.068 0.000 0.624 235 A CB -0.942 18.088 19.000 0.050 0.000 0.822 235 A HN 0.825 nan 8.150 nan 0.000 0.444 236 Y N 0.511 120.811 120.300 0.001 0.000 2.128 236 Y HA -0.192 4.377 4.550 0.032 0.000 0.284 236 Y C 1.936 177.838 175.900 0.003 0.000 1.154 236 Y CA 2.073 60.176 58.100 0.005 0.000 1.149 236 Y CB -0.311 38.164 38.460 0.026 0.000 0.976 236 Y HN 0.211 nan 8.280 nan 0.000 0.505 237 L N -0.601 120.661 121.223 0.065 0.000 2.141 237 L HA -0.222 4.136 4.340 0.029 0.000 0.209 237 L C 2.455 179.231 176.870 -0.157 0.000 1.094 237 L CA 1.394 56.187 54.840 -0.078 0.000 0.763 237 L CB -0.450 41.639 42.059 0.050 0.000 0.908 237 L HN 0.340 nan 8.230 nan 0.000 0.437 238 M N -0.619 118.928 119.600 -0.090 0.000 2.175 238 M HA -0.149 4.349 4.480 0.029 0.000 0.264 238 M C 2.438 178.677 176.300 -0.102 0.000 1.063 238 M CA 2.180 57.426 55.300 -0.090 0.000 1.119 238 M CB -0.625 31.952 32.600 -0.039 0.000 1.377 238 M HN 0.384 nan 8.290 nan 0.000 0.415 239 T N -0.594 113.894 114.554 -0.109 0.000 2.788 239 T HA -0.086 4.282 4.350 0.029 0.000 0.268 239 T C 1.676 176.284 174.700 -0.153 0.000 1.044 239 T CA 0.970 63.002 62.100 -0.114 0.000 1.139 239 T CB -0.717 68.088 68.868 -0.104 0.000 0.867 239 T HN 0.362 nan 8.240 nan 0.000 0.454 240 L N 0.931 122.012 121.223 -0.236 0.000 2.549 240 L HA 0.195 4.552 4.340 0.029 0.000 0.229 240 L C 2.164 178.945 176.870 -0.148 0.000 1.158 240 L CA 0.718 55.426 54.840 -0.220 0.000 0.842 240 L CB -0.919 40.951 42.059 -0.314 0.000 0.952 240 L HN 0.685 nan 8.230 nan 0.000 0.452 241 G N -0.292 108.423 108.800 -0.140 0.000 2.143 241 G HA2 -0.276 3.702 3.960 0.029 0.000 0.248 241 G HA3 -0.276 3.702 3.960 0.029 0.000 0.248 241 G C 1.023 175.835 174.900 -0.146 0.000 0.991 241 G CA 0.330 45.360 45.100 -0.116 0.000 0.689 241 G HN 0.256 nan 8.290 nan 0.000 0.522 242 K N -0.702 119.567 120.400 -0.219 0.000 2.243 242 K HA 0.140 4.478 4.320 0.029 0.000 0.201 242 K C 1.200 177.495 176.600 -0.507 0.000 1.051 242 K CA 1.383 57.468 56.287 -0.336 0.000 0.970 242 K CB 0.279 32.525 32.500 -0.424 0.000 0.755 242 K HN 0.509 nan 8.250 nan 0.000 0.465 243 T N -0.379 113.938 114.554 -0.396 0.000 2.665 243 T HA 0.276 4.644 4.350 0.029 0.000 0.303 243 T C -1.414 173.195 174.700 -0.151 0.000 1.334 243 T CA -0.548 61.361 62.100 -0.318 0.000 1.011 243 T CB 1.680 70.272 68.868 -0.461 0.000 1.573 243 T HN 0.229 nan 8.240 nan 0.000 0.492 244 T N -0.998 113.506 114.554 -0.083 0.000 2.864 244 T HA 0.754 5.121 4.350 0.029 0.000 0.289 244 T C 1.483 176.176 174.700 -0.011 0.000 1.082 244 T CA -0.015 62.061 62.100 -0.040 0.000 1.009 244 T CB 1.090 69.943 68.868 -0.025 0.000 1.234 244 T HN 0.806 nan 8.240 nan 0.000 0.526 245 A N 0.597 123.418 122.820 0.001 0.000 1.940 245 A HA 0.211 4.548 4.320 0.029 0.000 0.219 245 A C 2.542 180.138 177.584 0.021 0.000 1.176 245 A CA 2.067 54.114 52.037 0.016 0.000 0.631 245 A CB -1.544 17.467 19.000 0.018 0.000 0.814 245 A HN 1.351 nan 8.150 nan 0.000 0.446 246 A N -0.186 122.643 122.820 0.015 0.000 1.972 246 A HA -0.018 4.320 4.320 0.029 0.000 0.219 246 A C 2.161 179.764 177.584 0.032 0.000 1.169 246 A CA 2.172 54.221 52.037 0.019 0.000 0.635 246 A CB -0.497 18.511 19.000 0.013 0.000 0.810 246 A HN 1.080 nan 8.150 nan 0.000 0.446 247 S N -2.156 113.566 115.700 0.037 0.000 2.701 247 S HA 0.556 5.044 4.470 0.029 0.000 0.242 247 S C 1.543 176.203 174.600 0.100 0.000 1.025 247 S CA 0.581 58.819 58.200 0.064 0.000 1.016 247 S CB 0.201 63.440 63.200 0.065 0.000 0.977 247 S HN 0.705 nan 8.310 nan 0.000 0.546 248 A N 1.159 124.026 122.820 0.079 0.000 1.908 248 A HA -0.105 4.233 4.320 0.029 0.000 0.218 248 A C 2.370 180.049 177.584 0.158 0.000 1.181 248 A CA 1.531 53.635 52.037 0.112 0.000 0.627 248 A CB -1.479 17.563 19.000 0.070 0.000 0.818 248 A HN 0.704 nan 8.150 nan 0.000 0.445 249 c N -0.885 117.782 118.600 0.111 0.000 2.432 249 c HA -0.085 4.502 4.570 0.029 0.000 0.277 249 c C 2.778 176.932 174.090 0.107 0.000 1.249 249 c CA 1.520 57.908 56.329 0.100 0.000 1.725 249 c CB -1.283 41.268 42.510 0.068 0.000 2.028 249 c HN 0.684 nan 8.230 nan 0.000 0.477 250 R N -1.433 119.130 120.500 0.106 0.000 2.091 250 R HA -0.189 4.168 4.340 0.029 0.000 0.238 250 R C 2.253 178.626 176.300 0.120 0.000 1.136 250 R CA 2.409 58.568 56.100 0.098 0.000 0.959 250 R CB -0.740 29.616 30.300 0.093 0.000 0.856 250 R HN 0.785 nan 8.270 nan 0.000 0.437 251 Y N 0.673 121.002 120.300 0.048 0.000 2.181 251 Y HA -0.171 4.396 4.550 0.029 0.000 0.288 251 Y C 1.867 177.808 175.900 0.069 0.000 1.146 251 Y CA 1.743 59.875 58.100 0.054 0.000 1.164 251 Y CB -0.104 38.386 38.460 0.050 0.000 0.982 251 Y HN 0.024 nan 8.280 nan 0.000 0.515 252 I N -0.012 120.675 120.570 0.196 0.000 2.226 252 I HA -0.346 3.842 4.170 0.029 0.000 0.245 252 I C 2.651 178.798 176.117 0.051 0.000 1.100 252 I CA 1.265 62.642 61.300 0.128 0.000 1.374 252 I CB -0.718 37.383 38.000 0.169 0.000 1.057 252 I HN 0.349 nan 8.210 nan 0.000 0.413 253 A N 0.448 123.299 122.820 0.053 0.000 1.898 253 A HA -0.227 4.111 4.320 0.029 0.000 0.216 253 A C 1.933 179.520 177.584 0.005 0.000 1.181 253 A CA 1.975 54.037 52.037 0.043 0.000 0.620 253 A CB -0.586 18.443 19.000 0.048 0.000 0.819 253 A HN 0.328 nan 8.150 nan 0.000 0.442 254 D N -0.303 120.072 120.400 -0.041 0.000 2.149 254 D HA -0.108 4.550 4.640 0.029 0.000 0.198 254 D C 1.908 178.143 176.300 -0.109 0.000 0.990 254 D CA 1.991 55.945 54.000 -0.078 0.000 0.839 254 D CB -0.408 40.321 40.800 -0.118 0.000 0.948 254 D HN 0.624 nan 8.370 nan 0.000 0.460 255 T N -2.460 111.990 114.554 -0.173 0.000 3.105 255 T HA 0.540 4.908 4.350 0.029 0.000 0.253 255 T C 0.731 175.486 174.700 0.091 0.000 1.047 255 T CA -0.227 61.805 62.100 -0.114 0.000 0.944 255 T CB 0.211 68.893 68.868 -0.310 0.000 1.016 255 T HN 0.078 nan 8.240 nan 0.000 0.544 256 A N 1.752 124.625 122.820 0.089 0.000 2.346 256 A HA 0.436 4.774 4.320 0.029 0.000 0.252 256 A C 0.189 177.846 177.584 0.122 0.000 1.089 256 A CA -0.622 51.508 52.037 0.154 0.000 0.797 256 A CB -0.244 18.825 19.000 0.115 0.000 1.047 256 A HN 0.598 nan 8.150 nan 0.000 0.494 257 N N 0.576 119.322 118.700 0.075 0.000 2.475 257 N HA 0.264 5.022 4.740 0.029 0.000 0.267 257 N C -0.697 174.814 175.510 0.001 0.000 1.169 257 N CA 0.329 53.355 53.050 -0.040 0.000 0.947 257 N CB 0.534 38.948 38.487 -0.122 0.000 1.061 257 N HN 0.491 nan 8.380 nan 0.000 0.466 258 K N 1.186 121.580 120.400 -0.011 0.000 2.292 258 K HA 0.394 4.732 4.320 0.029 0.000 0.257 258 K C 0.542 177.132 176.600 -0.015 0.000 0.940 258 K CA -0.831 55.456 56.287 0.000 0.000 0.811 258 K CB 1.940 34.444 32.500 0.006 0.000 1.120 258 K HN 0.702 nan 8.250 nan 0.000 0.428 259 G N 2.417 111.207 108.800 -0.018 0.000 2.153 259 G HA2 -0.233 3.744 3.960 0.029 0.000 0.252 259 G HA3 -0.233 3.744 3.960 0.029 0.000 0.252 259 G C 0.095 174.971 174.900 -0.040 0.000 0.994 259 G CA 0.313 45.395 45.100 -0.029 0.000 0.698 259 G HN 0.740 nan 8.290 nan 0.000 0.521 260 D N -0.358 120.015 120.400 -0.046 0.000 2.367 260 D HA 0.178 4.835 4.640 0.029 0.000 0.207 260 D C 1.533 177.792 176.300 -0.068 0.000 1.034 260 D CA 0.167 54.137 54.000 -0.050 0.000 0.861 260 D CB 0.394 41.166 40.800 -0.047 0.000 0.943 260 D HN 0.472 nan 8.370 nan 0.000 0.515 261 L N 1.136 122.297 121.223 -0.103 0.000 2.350 261 L HA 0.238 4.595 4.340 0.029 0.000 0.275 261 L C 0.895 177.679 176.870 -0.144 0.000 1.099 261 L CA -0.456 54.291 54.840 -0.156 0.000 0.808 261 L CB 1.445 43.326 42.059 -0.297 0.000 1.149 261 L HN -0.109 nan 8.230 nan 0.000 0.442 262 S N 0.864 116.485 115.700 -0.133 0.000 2.722 262 S HA 0.336 4.824 4.470 0.029 0.000 0.292 262 S C 0.375 174.894 174.600 -0.136 0.000 1.135 262 S CA -0.608 57.526 58.200 -0.110 0.000 1.003 262 S CB 1.422 64.576 63.200 -0.077 0.000 1.067 262 S HN 0.734 nan 8.310 nan 0.000 0.546 263 N N -0.447 118.189 118.700 -0.107 0.000 2.735 263 N HA -0.127 4.631 4.740 0.029 0.000 0.248 263 N C -0.994 174.434 175.510 -0.138 0.000 1.083 263 N CA 0.454 53.438 53.050 -0.110 0.000 0.703 263 N CB -1.481 36.945 38.487 -0.101 0.000 1.005 263 N HN 0.641 nan 8.380 nan 0.000 0.550 264 I N 1.253 121.740 120.570 -0.139 0.000 2.312 264 I HA 0.299 4.486 4.170 0.029 0.000 0.291 264 I C -1.479 174.592 176.117 -0.077 0.000 1.031 264 I CA -1.813 59.409 61.300 -0.129 0.000 1.293 264 I CB 0.437 38.348 38.000 -0.148 0.000 1.403 264 I HN 0.018 nan 8.210 nan 0.000 0.484 265 P HA 0.020 nan 4.420 nan 0.000 0.267 265 P C -0.187 177.132 177.300 0.030 0.000 1.200 265 P CA -0.247 62.791 63.100 -0.103 0.000 0.772 265 P CB 0.324 31.822 31.700 -0.337 0.000 0.855 266 F N 2.191 122.112 119.950 -0.049 0.000 2.604 266 F HA 0.216 4.760 4.527 0.029 0.000 0.393 266 F C 1.608 177.423 175.800 0.025 0.000 1.043 266 F CA 2.188 60.182 58.000 -0.009 0.000 1.227 266 F CB -0.265 38.730 39.000 -0.010 0.000 1.016 266 F HN 0.656 nan 8.300 nan 0.000 0.556 267 G N 2.817 111.367 108.800 -0.418 0.000 2.194 267 G HA2 -0.233 3.745 3.960 0.029 0.000 0.236 267 G HA3 -0.233 3.745 3.960 0.029 0.000 0.236 267 G C 0.288 175.155 174.900 -0.054 0.000 0.987 267 G CA 0.051 45.017 45.100 -0.223 0.000 0.635 267 G HN 0.831 nan 8.290 nan 0.000 0.520 268 T N 1.644 116.199 114.554 0.002 0.000 2.875 268 T HA 0.561 4.929 4.350 0.029 0.000 0.284 268 T C 0.884 175.635 174.700 0.085 0.000 0.995 268 T CA 0.146 62.310 62.100 0.107 0.000 1.060 268 T CB 2.014 71.013 68.868 0.219 0.000 0.967 268 T HN 1.325 nan 8.240 nan 0.000 0.476 269 V N 2.130 122.123 119.914 0.132 0.000 2.763 269 V HA 0.214 4.352 4.120 0.029 0.000 0.306 269 V C 0.397 176.602 176.094 0.186 0.000 1.059 269 V CA -0.481 61.894 62.300 0.125 0.000 1.138 269 V CB 0.027 31.925 31.823 0.124 0.000 0.940 269 V HN 0.952 nan 8.190 nan 0.000 0.489 270 N N 3.821 122.572 118.700 0.084 0.000 3.044 270 N HA 0.609 5.367 4.740 0.029 0.000 0.254 270 N C -1.193 174.354 175.510 0.062 0.000 1.253 270 N CA -0.485 52.583 53.050 0.030 0.000 0.944 270 N CB 0.203 38.670 38.487 -0.034 0.000 1.217 270 N HN 0.788 nan 8.380 nan 0.000 0.498 271 L N 2.439 123.759 121.223 0.160 0.000 2.470 271 L HA 0.496 4.853 4.340 0.029 0.000 0.268 271 L C -1.378 175.620 176.870 0.213 0.000 0.964 271 L CA -0.931 53.998 54.840 0.148 0.000 0.839 271 L CB 2.029 44.172 42.059 0.139 0.000 1.276 271 L HN 0.256 nan 8.230 nan 0.000 0.403 272 L N 3.084 124.395 121.223 0.147 0.000 2.333 272 L HA 0.804 5.162 4.340 0.029 0.000 0.280 272 L C 0.296 177.266 176.870 0.167 0.000 1.004 272 L CA -0.148 54.791 54.840 0.165 0.000 0.820 272 L CB 1.686 43.807 42.059 0.103 0.000 1.247 272 L HN 0.703 nan 8.230 nan 0.000 0.416 273 A N 4.225 127.147 122.820 0.170 0.000 2.565 273 A HA 0.289 4.627 4.320 0.029 0.000 0.237 273 A C -1.176 176.563 177.584 0.258 0.000 1.053 273 A CA 0.572 52.717 52.037 0.180 0.000 0.755 273 A CB -0.344 18.739 19.000 0.138 0.000 0.980 273 A HN 0.795 nan 8.150 nan 0.000 0.506 274 Y N 1.699 122.059 120.300 0.101 0.000 2.442 274 Y HA 0.318 4.885 4.550 0.028 0.000 0.330 274 Y C 0.522 176.516 175.900 0.157 0.000 1.100 274 Y CA -0.940 57.230 58.100 0.117 0.000 1.034 274 Y CB 1.200 39.719 38.460 0.098 0.000 1.285 274 Y HN 0.820 nan 8.280 nan 0.000 0.440 275 N N 2.905 121.459 118.700 -0.243 0.000 2.412 275 N HA -0.047 4.710 4.740 0.029 0.000 0.184 275 N C -0.500 174.846 175.510 -0.274 0.000 1.101 275 N CA 0.517 53.487 53.050 -0.134 0.000 0.881 275 N CB -0.064 38.408 38.487 -0.025 0.000 0.969 275 N HN 0.748 nan 8.380 nan 0.000 0.459 276 N N -0.183 117.877 118.700 -1.067 0.000 2.693 276 N HA -0.265 4.493 4.740 0.029 0.000 0.249 276 N C -1.208 174.243 175.510 -0.099 0.000 1.119 276 N CA 0.603 53.267 53.050 -0.643 0.000 0.717 276 N CB -1.351 37.004 38.487 -0.220 0.000 1.071 276 N HN 0.511 nan 8.380 nan 0.000 0.555 277 Y N 1.455 121.678 120.300 -0.128 0.000 2.402 277 Y HA 0.293 4.859 4.550 0.028 0.000 0.333 277 Y C 0.628 176.539 175.900 0.018 0.000 1.076 277 Y CA 0.230 58.346 58.100 0.027 0.000 1.299 277 Y CB 0.388 38.908 38.460 0.099 0.000 1.197 277 Y HN 0.222 nan 8.280 nan 0.000 0.517 278 Q N 5.680 125.138 119.800 -0.570 0.000 2.430 278 Q HA 0.745 5.103 4.340 0.029 0.000 0.245 278 Q C 0.068 175.500 176.000 -0.946 0.000 1.021 278 Q CA -0.335 55.148 55.803 -0.535 0.000 0.867 278 Q CB 0.340 nan 28.738 nan 0.000 1.210 278 Q HN 1.110 nan 8.270 nan 0.000 0.487 279 A N 0.000 122.320 122.820 -0.833 0.000 2.254 279 A HA 0.000 4.338 4.320 0.029 0.000 0.244 279 A CA 0.000 51.673 52.037 -0.607 0.000 0.836 279 A CB 0.000 18.798 19.000 -0.337 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486