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 2zvi_1_B DATA FIRST_RESID 11 DATA SEQUENCE SELLATYLLT EPGADTEKKA EQIATGLTVG SWTDLPLVKQ EQMQKHKGRV DATA SEQUENCE IKVEERXXXX XSEKQAVITI AYPEINFSQD IPALLTTVFG KLSLDGKIKL DATA SEQUENCE IDLHFSEAFK RALPGPKFGV YGIRKLLGEF ERPLLMSIFK GVIGRDLSDI DATA SEQUENCE KEQLRQQALG GVDLIKDDEI FFETGLAPFE TRIAEGKQIL KETYEQTGHK DATA SEQUENCE TLYAVNLTGR TADLKDKARR AAELGADALL FNVFAYGLDV MQGLAEDPEI DATA SEQUENCE PVPIMAHPAV SGAFTSSPFY GFSHALLLGK LNRYCGADFS LFPSPYGSVA DATA SEQUENCE LPRADALAIH EECVREDAFN QTFAVPSAGI HPGMVPLLMR DFGIDHIINA DATA SEQUENCE GGGVHGHPNG AQGGGRAFRA IIDAVLEAQP IDEKAEQCKD LKLALDKWGK DATA SEQUENCE A 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.644 174.600 0.073 0.000 1.055 11 S CA 0.000 58.231 58.200 0.052 0.000 1.107 11 S CB 0.000 63.241 63.200 0.068 0.000 0.593 12 E N 0.927 121.197 120.200 0.116 0.000 2.445 12 E HA 0.778 5.129 4.350 0.002 0.000 0.273 12 E C -1.370 175.358 176.600 0.213 0.000 0.961 12 E CA -1.368 55.130 56.400 0.164 0.000 0.807 12 E CB 1.543 31.323 29.700 0.133 0.000 1.362 12 E HN 0.878 nan 8.360 nan 0.000 0.453 13 L N -1.014 120.371 121.223 0.270 0.000 2.365 13 L HA 0.539 4.880 4.340 0.002 0.000 0.273 13 L C -1.225 175.756 176.870 0.186 0.000 1.000 13 L CA -0.921 54.037 54.840 0.196 0.000 0.819 13 L CB 1.395 43.528 42.059 0.123 0.000 1.284 13 L HN 0.546 nan 8.230 nan 0.000 0.418 14 L N 3.501 124.803 121.223 0.132 0.000 2.292 14 L HA 0.862 5.203 4.340 0.002 0.000 0.284 14 L C 0.292 177.204 176.870 0.071 0.000 1.065 14 L CA -0.712 54.209 54.840 0.136 0.000 0.806 14 L CB 1.281 43.426 42.059 0.144 0.000 1.175 14 L HN 0.939 nan 8.230 nan 0.000 0.431 15 A N 2.333 125.197 122.820 0.074 0.000 2.331 15 A HA 0.737 5.058 4.320 0.002 0.000 0.320 15 A C -0.295 177.143 177.584 -0.244 0.000 1.138 15 A CA -0.413 51.529 52.037 -0.159 0.000 0.790 15 A CB 1.337 20.255 19.000 -0.137 0.000 1.206 15 A HN 0.642 nan 8.150 nan 0.000 0.470 16 T N 2.720 117.053 114.554 -0.369 0.000 2.779 16 T HA 0.592 4.943 4.350 0.002 0.000 0.280 16 T C -1.130 173.312 174.700 -0.430 0.000 0.987 16 T CA 0.191 62.150 62.100 -0.235 0.000 0.966 16 T CB 0.194 69.019 68.868 -0.073 0.000 0.933 16 T HN 0.433 nan 8.240 nan 0.000 0.442 17 Y N 1.423 121.683 120.300 -0.068 0.000 2.549 17 Y HA 0.622 5.173 4.550 0.002 0.000 0.339 17 Y C -0.069 175.791 175.900 -0.067 0.000 1.053 17 Y CA -1.475 56.560 58.100 -0.108 0.000 1.105 17 Y CB 1.341 39.755 38.460 -0.077 0.000 1.258 17 Y HN 0.391 nan 8.280 nan 0.000 0.478 18 L N 4.252 125.530 121.223 0.091 0.000 2.294 18 L HA 0.519 4.860 4.340 0.002 0.000 0.283 18 L C -1.567 175.340 176.870 0.062 0.000 1.015 18 L CA -0.506 54.365 54.840 0.052 0.000 0.831 18 L CB 0.419 42.485 42.059 0.012 0.000 1.217 18 L HN 0.587 nan 8.230 nan 0.000 0.420 19 L N 4.395 125.648 121.223 0.050 0.000 2.295 19 L HA 0.473 4.814 4.340 0.002 0.000 0.285 19 L C -0.143 176.735 176.870 0.013 0.000 1.035 19 L CA -0.453 54.400 54.840 0.022 0.000 0.806 19 L CB 1.828 43.888 42.059 0.001 0.000 1.214 19 L HN 0.516 nan 8.230 nan 0.000 0.426 20 T N 1.743 116.290 114.554 -0.011 0.000 2.772 20 T HA 0.242 4.593 4.350 0.002 0.000 0.288 20 T C -0.186 174.465 174.700 -0.082 0.000 0.994 20 T CA -0.385 61.696 62.100 -0.031 0.000 0.951 20 T CB 0.743 69.589 68.868 -0.037 0.000 0.933 20 T HN 0.656 nan 8.240 nan 0.000 0.447 21 E N 2.145 122.307 120.200 -0.063 0.000 2.257 21 E HA -0.124 4.227 4.350 0.002 0.000 0.217 21 E C -1.792 174.777 176.600 -0.052 0.000 1.248 21 E CA -0.010 56.351 56.400 -0.064 0.000 0.691 21 E CB -0.420 29.224 29.700 -0.092 0.000 1.185 21 E HN 0.499 nan 8.360 nan 0.000 0.377 22 P HA 0.041 nan 4.420 nan 0.000 0.245 22 P C 0.739 178.019 177.300 -0.034 0.000 1.212 22 P CA 1.449 64.527 63.100 -0.037 0.000 0.774 22 P CB 0.752 32.434 31.700 -0.030 0.000 0.999 23 G N -0.377 108.405 108.800 -0.031 0.000 2.434 23 G HA2 0.071 4.032 3.960 0.002 0.000 0.671 23 G HA3 0.071 4.032 3.960 0.002 0.000 0.671 23 G C 0.589 175.475 174.900 -0.023 0.000 1.280 23 G CA -0.305 44.778 45.100 -0.028 0.000 0.975 23 G HN 0.136 nan 8.290 nan 0.000 0.510 24 A N -1.052 121.756 122.820 -0.020 0.000 1.930 24 A HA 0.340 4.661 4.320 0.002 0.000 0.215 24 A C 1.108 178.683 177.584 -0.015 0.000 1.176 24 A CA 2.195 54.222 52.037 -0.016 0.000 0.632 24 A CB -0.025 18.966 19.000 -0.015 0.000 0.819 24 A HN 0.763 nan 8.150 nan 0.000 0.445 25 D N -0.454 119.936 120.400 -0.017 0.000 2.473 25 D HA 0.325 4.966 4.640 0.002 0.000 0.226 25 D C 0.558 176.847 176.300 -0.019 0.000 1.089 25 D CA -0.006 53.984 54.000 -0.016 0.000 0.883 25 D CB 1.071 41.861 40.800 -0.016 0.000 1.029 25 D HN 0.112 nan 8.370 nan 0.000 0.517 26 T N 2.321 116.864 114.554 -0.017 0.000 2.788 26 T HA -0.123 4.228 4.350 0.002 0.000 0.268 26 T C 1.600 176.288 174.700 -0.021 0.000 1.044 26 T CA 0.814 62.903 62.100 -0.018 0.000 1.139 26 T CB 0.275 69.136 68.868 -0.012 0.000 0.867 26 T HN 0.421 nan 8.240 nan 0.000 0.454 27 E N 1.234 121.423 120.200 -0.017 0.000 2.077 27 E HA -0.147 4.204 4.350 0.002 0.000 0.193 27 E C 2.225 178.810 176.600 -0.026 0.000 0.989 27 E CA 0.993 57.382 56.400 -0.019 0.000 0.800 27 E CB -0.226 29.466 29.700 -0.014 0.000 0.746 27 E HN 0.482 nan 8.360 nan 0.000 0.452 28 K N 1.398 121.783 120.400 -0.026 0.000 2.057 28 K HA -0.222 4.099 4.320 0.002 0.000 0.207 28 K C 2.178 178.754 176.600 -0.039 0.000 1.049 28 K CA 1.719 57.987 56.287 -0.030 0.000 0.931 28 K CB -0.021 32.463 32.500 -0.026 0.000 0.714 28 K HN -0.139 nan 8.250 nan 0.000 0.440 29 K N 0.646 121.023 120.400 -0.039 0.000 2.026 29 K HA -0.094 4.227 4.320 0.002 0.000 0.208 29 K C 1.819 178.383 176.600 -0.061 0.000 1.048 29 K CA 1.586 57.844 56.287 -0.049 0.000 0.929 29 K CB -0.412 32.061 32.500 -0.046 0.000 0.713 29 K HN 0.217 nan 8.250 nan 0.000 0.439 30 A N 0.765 123.553 122.820 -0.053 0.000 1.902 30 A HA -0.213 4.108 4.320 0.002 0.000 0.217 30 A C 2.162 179.706 177.584 -0.066 0.000 1.181 30 A CA 1.949 53.952 52.037 -0.058 0.000 0.623 30 A CB -0.696 18.284 19.000 -0.034 0.000 0.818 30 A HN 0.647 nan 8.150 nan 0.000 0.443 31 E N -0.417 119.748 120.200 -0.059 0.000 2.152 31 E HA -0.207 4.143 4.350 0.002 0.000 0.192 31 E C 2.094 178.648 176.600 -0.077 0.000 0.983 31 E CA 1.102 57.462 56.400 -0.067 0.000 0.818 31 E CB -0.140 29.528 29.700 -0.054 0.000 0.758 31 E HN 0.765 nan 8.360 nan 0.000 0.467 32 Q N 0.077 119.836 119.800 -0.070 0.000 2.119 32 Q HA -0.113 4.228 4.340 0.002 0.000 0.201 32 Q C 2.246 178.203 176.000 -0.072 0.000 0.972 32 Q CA 1.262 57.023 55.803 -0.071 0.000 0.847 32 Q CB 0.030 28.731 28.738 -0.061 0.000 0.903 32 Q HN 0.412 nan 8.270 nan 0.000 0.433 33 I N 0.527 121.050 120.570 -0.078 0.000 2.202 33 I HA -0.244 3.927 4.170 0.002 0.000 0.242 33 I C 2.445 178.537 176.117 -0.041 0.000 1.091 33 I CA 0.843 62.098 61.300 -0.074 0.000 1.368 33 I CB -0.417 37.500 38.000 -0.137 0.000 1.058 33 I HN 0.150 nan 8.210 nan 0.000 0.410 34 A N 0.945 123.715 122.820 -0.083 0.000 1.883 34 A HA -0.271 4.050 4.320 0.002 0.000 0.217 34 A C 2.458 179.984 177.584 -0.096 0.000 1.186 34 A CA 2.852 54.810 52.037 -0.131 0.000 0.624 34 A CB -1.255 17.655 19.000 -0.151 0.000 0.822 34 A HN 0.532 nan 8.150 nan 0.000 0.444 35 T N -3.396 111.093 114.554 -0.108 0.000 2.937 35 T HA 0.143 4.494 4.350 0.002 0.000 0.260 35 T C 1.917 176.556 174.700 -0.101 0.000 1.051 35 T CA 1.415 63.426 62.100 -0.147 0.000 1.141 35 T CB -0.736 68.001 68.868 -0.218 0.000 0.879 35 T HN 0.413 nan 8.240 nan 0.000 0.459 36 G N 1.561 110.320 108.800 -0.069 0.000 2.432 36 G HA2 0.033 3.994 3.960 0.002 0.000 0.219 36 G HA3 0.033 3.994 3.960 0.002 0.000 0.219 36 G C 1.354 176.257 174.900 0.005 0.000 1.135 36 G CA 0.497 45.572 45.100 -0.042 0.000 0.767 36 G HN 0.559 nan 8.290 nan 0.000 0.550 37 L N 1.097 122.358 121.223 0.063 0.000 2.628 37 L HA 0.216 4.557 4.340 0.002 0.000 0.229 37 L C 2.041 179.018 176.870 0.180 0.000 1.137 37 L CA 0.670 55.587 54.840 0.129 0.000 0.909 37 L CB -0.053 42.141 42.059 0.225 0.000 1.137 37 L HN 0.422 nan 8.230 nan 0.000 0.470 38 T N -5.604 109.025 114.554 0.125 0.000 2.964 38 T HA 0.035 4.386 4.350 0.002 0.000 0.161 38 T C 1.106 175.851 174.700 0.075 0.000 0.859 38 T CA 0.289 62.477 62.100 0.148 0.000 1.015 38 T CB 0.154 69.121 68.868 0.165 0.000 2.138 38 T HN -0.224 nan 8.240 nan 0.000 0.367 39 V N 1.724 121.642 119.914 0.007 0.000 3.052 39 V HA 0.438 4.559 4.120 0.002 0.000 0.254 39 V C 1.587 177.615 176.094 -0.110 0.000 1.100 39 V CA 1.642 63.927 62.300 -0.025 0.000 1.112 39 V CB -0.898 30.899 31.823 -0.044 0.000 0.738 39 V HN 1.283 nan 8.190 nan 0.000 0.469 40 G N 0.342 109.041 108.800 -0.167 0.000 2.569 40 G HA2 -0.289 3.672 3.960 0.002 0.000 0.259 40 G HA3 -0.289 3.672 3.960 0.002 0.000 0.259 40 G C 0.173 174.915 174.900 -0.264 0.000 1.263 40 G CA 0.139 45.143 45.100 -0.160 0.000 0.928 40 G HN 1.023 nan 8.290 nan 0.000 0.572 41 S N 0.620 116.232 115.700 -0.146 0.000 2.416 41 S HA 0.445 4.916 4.470 0.002 0.000 0.287 41 S C 0.688 175.306 174.600 0.031 0.000 1.139 41 S CA 0.643 58.771 58.200 -0.121 0.000 1.058 41 S CB -0.257 62.917 63.200 -0.042 0.000 0.967 41 S HN 1.383 nan 8.310 nan 0.000 0.495 42 W N 3.247 124.554 121.300 0.012 0.000 3.102 42 W HA 0.381 5.042 4.660 0.002 0.000 0.401 42 W C 0.615 177.139 176.519 0.008 0.000 1.070 42 W CA -0.905 56.446 57.345 0.010 0.000 1.921 42 W CB -1.779 27.690 29.460 0.014 0.000 1.118 42 W HN 0.434 nan 8.180 nan 0.000 0.647 43 T N 2.136 116.915 114.554 0.374 0.000 3.320 43 T HA -0.151 4.200 4.350 0.002 0.000 0.262 43 T C 0.156 174.940 174.700 0.140 0.000 1.187 43 T CA 1.894 64.140 62.100 0.243 0.000 1.038 43 T CB -0.617 68.340 68.868 0.147 0.000 0.939 43 T HN 0.506 nan 8.240 nan 0.000 0.550 44 D N -1.224 119.258 120.400 0.137 0.000 2.673 44 D HA 0.234 4.875 4.640 0.002 0.000 0.278 44 D C 1.067 177.401 176.300 0.057 0.000 1.393 44 D CA -0.270 53.777 54.000 0.079 0.000 0.805 44 D CB -0.120 40.721 40.800 0.068 0.000 1.110 44 D HN 0.203 nan 8.370 nan 0.000 0.476 45 L N 0.050 121.297 121.223 0.041 0.000 2.349 45 L HA 0.362 4.703 4.340 0.002 0.000 0.200 45 L C -0.571 176.283 176.870 -0.027 0.000 1.064 45 L CA 0.507 55.347 54.840 0.000 0.000 0.821 45 L CB -0.514 41.529 42.059 -0.026 0.000 1.027 45 L HN 0.177 nan 8.230 nan 0.000 0.476 46 P HA 0.090 nan 4.420 nan 0.000 0.184 46 P C 0.660 177.871 177.300 -0.148 0.000 1.074 46 P CA 0.041 63.105 63.100 -0.060 0.000 0.790 46 P CB 0.263 31.948 31.700 -0.025 0.000 0.843 47 L N 0.174 121.324 121.223 -0.123 0.000 2.672 47 L HA 0.156 4.497 4.340 0.002 0.000 0.236 47 L C 1.365 178.148 176.870 -0.145 0.000 1.186 47 L CA 0.492 55.236 54.840 -0.161 0.000 0.977 47 L CB -0.703 41.297 42.059 -0.098 0.000 1.203 47 L HN -0.160 nan 8.230 nan 0.000 0.448 48 V N -1.345 118.491 119.914 -0.130 0.000 2.922 48 V HA 0.035 4.156 4.120 0.002 0.000 0.242 48 V C 2.179 178.201 176.094 -0.121 0.000 1.094 48 V CA 0.830 63.069 62.300 -0.101 0.000 1.106 48 V CB -0.014 31.769 31.823 -0.067 0.000 0.799 48 V HN 0.347 nan 8.190 nan 0.000 0.474 49 K N -0.439 119.870 120.400 -0.151 0.000 2.308 49 K HA 0.046 4.367 4.320 0.002 0.000 0.197 49 K C 2.056 178.487 176.600 -0.283 0.000 1.049 49 K CA 0.282 56.477 56.287 -0.152 0.000 0.991 49 K CB 0.123 32.560 32.500 -0.104 0.000 0.836 49 K HN 0.399 nan 8.250 nan 0.000 0.500 50 Q N 0.722 120.242 119.800 -0.468 0.000 2.268 50 Q HA -0.247 4.094 4.340 0.002 0.000 0.210 50 Q C 2.136 177.723 176.000 -0.688 0.000 0.988 50 Q CA 2.241 57.460 55.803 -0.973 0.000 0.883 50 Q CB -0.082 28.047 28.738 -1.016 0.000 0.911 50 Q HN 0.442 nan 8.270 nan 0.000 0.430 51 E N 0.927 120.921 120.200 -0.345 0.000 2.028 51 E HA -0.207 4.144 4.350 0.002 0.000 0.190 51 E C 1.584 178.114 176.600 -0.115 0.000 0.984 51 E CA 1.316 57.603 56.400 -0.188 0.000 0.800 51 E CB -0.675 28.954 29.700 -0.119 0.000 0.758 51 E HN 0.532 nan 8.360 nan 0.000 0.448 52 Q N -0.997 118.751 119.800 -0.087 0.000 2.364 52 Q HA 0.073 4.414 4.340 0.002 0.000 0.207 52 Q C 2.209 178.270 176.000 0.102 0.000 0.970 52 Q CA 1.294 57.098 55.803 0.002 0.000 0.888 52 Q CB -0.059 28.685 28.738 0.011 0.000 0.951 52 Q HN 0.539 nan 8.270 nan 0.000 0.469 53 M N -0.874 118.758 119.600 0.053 0.000 2.492 53 M HA -0.031 4.450 4.480 0.002 0.000 0.255 53 M C 1.706 178.274 176.300 0.447 0.000 1.139 53 M CA 0.340 55.828 55.300 0.314 0.000 1.096 53 M CB 0.322 33.082 32.600 0.266 0.000 1.360 53 M HN 0.029 nan 8.290 nan 0.000 0.480 54 Q N 2.339 122.262 119.800 0.205 0.000 2.248 54 Q HA -0.179 4.162 4.340 0.002 0.000 0.208 54 Q C 1.677 177.809 176.000 0.220 0.000 0.984 54 Q CA 1.612 57.601 55.803 0.310 0.000 0.875 54 Q CB -0.223 28.596 28.738 0.134 0.000 0.910 54 Q HN 0.582 nan 8.270 nan 0.000 0.433 55 K N -2.278 118.192 120.400 0.117 0.000 2.487 55 K HA -0.062 4.259 4.320 0.002 0.000 0.192 55 K C 0.402 176.936 176.600 -0.111 0.000 1.027 55 K CA 1.015 57.285 56.287 -0.028 0.000 1.054 55 K CB 0.006 32.430 32.500 -0.128 0.000 0.824 55 K HN 0.326 nan 8.250 nan 0.000 0.510 56 H N 0.457 119.626 119.070 0.165 0.000 2.652 56 H HA 0.223 4.780 4.556 0.002 0.000 0.274 56 H C -0.461 174.958 175.328 0.151 0.000 1.021 56 H CA -0.320 55.824 56.048 0.159 0.000 1.187 56 H CB 0.649 30.515 29.762 0.173 0.000 1.505 56 H HN 0.046 nan 8.280 nan 0.000 0.530 57 K N 1.333 121.874 120.400 0.234 0.000 2.322 57 K HA 0.243 4.564 4.320 0.002 0.000 0.283 57 K C 0.414 177.039 176.600 0.042 0.000 1.042 57 K CA -0.419 55.933 56.287 0.108 0.000 0.958 57 K CB 0.700 33.266 32.500 0.109 0.000 0.984 57 K HN 0.284 nan 8.250 nan 0.000 0.473 58 G N 3.615 112.402 108.800 -0.022 0.000 2.483 58 G HA2 0.157 4.118 3.960 0.002 0.000 0.248 58 G HA3 0.157 4.118 3.960 0.002 0.000 0.248 58 G C -0.720 174.094 174.900 -0.143 0.000 1.248 58 G CA -0.467 44.543 45.100 -0.149 0.000 0.838 58 G HN 0.635 nan 8.290 nan 0.000 0.566 59 R N 0.706 121.109 120.500 -0.162 0.000 2.534 59 R HA 0.373 4.714 4.340 0.002 0.000 0.301 59 R C -0.718 175.517 176.300 -0.108 0.000 0.961 59 R CA -0.772 55.269 56.100 -0.098 0.000 0.871 59 R CB 2.485 32.757 30.300 -0.046 0.000 1.170 59 R HN 0.348 nan 8.270 nan 0.000 0.446 60 V N 5.473 125.341 119.914 -0.076 0.000 2.470 60 V HA 0.060 4.181 4.120 0.002 0.000 0.276 60 V C 1.322 177.398 176.094 -0.031 0.000 1.040 60 V CA 0.397 62.665 62.300 -0.054 0.000 1.008 60 V CB 0.759 32.558 31.823 -0.041 0.000 0.990 60 V HN 0.790 nan 8.190 nan 0.000 0.477 61 I N 3.234 123.792 120.570 -0.020 0.000 2.628 61 I HA 0.180 4.351 4.170 0.002 0.000 0.255 61 I C 1.021 177.135 176.117 -0.004 0.000 1.119 61 I CA 0.730 62.024 61.300 -0.010 0.000 1.448 61 I CB 0.248 38.244 38.000 -0.006 0.000 1.133 61 I HN 0.545 nan 8.210 nan 0.000 0.438 62 K N 0.203 120.605 120.400 0.003 0.000 2.568 62 K HA 0.559 4.880 4.320 0.002 0.000 0.273 62 K C -1.862 174.746 176.600 0.013 0.000 0.951 62 K CA -0.474 55.816 56.287 0.005 0.000 0.854 62 K CB 2.862 35.365 32.500 0.004 0.000 1.424 62 K HN -0.275 nan 8.250 nan 0.000 0.427 63 V N 2.745 122.665 119.914 0.009 0.000 2.567 63 V HA 0.356 4.477 4.120 0.002 0.000 0.298 63 V C -1.353 174.746 176.094 0.009 0.000 1.047 63 V CA -0.731 61.575 62.300 0.010 0.000 0.880 63 V CB 1.668 33.493 31.823 0.003 0.000 1.009 63 V HN 0.769 nan 8.190 nan 0.000 0.429 64 E N 3.368 123.576 120.200 0.012 0.000 2.199 64 E HA 0.592 4.943 4.350 0.002 0.000 0.265 64 E C -0.998 175.608 176.600 0.011 0.000 0.882 64 E CA -0.644 55.762 56.400 0.010 0.000 0.759 64 E CB 2.862 32.568 29.700 0.011 0.000 1.148 64 E HN 0.676 nan 8.360 nan 0.000 0.412 65 E N 2.590 122.794 120.200 0.007 0.000 2.222 65 E HA 0.528 4.879 4.350 0.002 0.000 0.267 65 E C -0.190 176.415 176.600 0.008 0.000 0.963 65 E CA -0.759 55.645 56.400 0.007 0.000 0.837 65 E CB 1.484 31.186 29.700 0.003 0.000 1.183 65 E HN 0.431 nan 8.360 nan 0.000 0.403 73 E N 1.682 121.893 120.200 0.018 0.000 2.254 73 E HA 0.498 4.849 4.350 0.002 0.000 0.261 73 E C -0.779 175.820 176.600 -0.000 0.000 1.051 73 E CA -0.807 55.583 56.400 -0.015 0.000 0.902 73 E CB 0.991 30.647 29.700 -0.073 0.000 1.168 73 E HN 0.282 nan 8.360 nan 0.000 0.423 74 K N 1.474 121.866 120.400 -0.014 0.000 2.416 74 K HA 0.031 4.352 4.320 0.002 0.000 0.283 74 K C -0.643 175.956 176.600 -0.000 0.000 1.037 74 K CA 0.389 56.673 56.287 -0.005 0.000 0.995 74 K CB 0.525 33.017 32.500 -0.013 0.000 0.938 74 K HN 0.524 nan 8.250 nan 0.000 0.475 75 Q N 1.307 121.116 119.800 0.014 0.000 2.413 75 Q HA 0.698 5.039 4.340 0.002 0.000 0.276 75 Q C -1.295 174.715 176.000 0.018 0.000 1.099 75 Q CA -1.127 54.690 55.803 0.024 0.000 0.814 75 Q CB 2.319 31.087 28.738 0.048 0.000 1.379 75 Q HN 0.682 nan 8.270 nan 0.000 0.436 76 A N 0.991 123.823 122.820 0.020 0.000 2.515 76 A HA 0.704 5.025 4.320 0.002 0.000 0.298 76 A C -1.339 176.264 177.584 0.031 0.000 1.059 76 A CA -0.514 51.535 52.037 0.019 0.000 0.698 76 A CB 1.721 20.727 19.000 0.010 0.000 1.289 76 A HN 0.384 nan 8.150 nan 0.000 0.404 77 V N 2.810 122.744 119.914 0.032 0.000 2.384 77 V HA 0.491 4.612 4.120 0.002 0.000 0.287 77 V C -0.489 175.638 176.094 0.055 0.000 1.020 77 V CA -0.099 62.227 62.300 0.044 0.000 0.850 77 V CB 1.040 32.881 31.823 0.029 0.000 0.987 77 V HN 0.697 nan 8.190 nan 0.000 0.436 78 I N 3.589 124.217 120.570 0.097 0.000 2.509 78 I HA 0.496 4.667 4.170 0.002 0.000 0.293 78 I C -0.124 176.094 176.117 0.167 0.000 1.020 78 I CA -0.268 61.099 61.300 0.112 0.000 1.088 78 I CB 2.524 40.586 38.000 0.102 0.000 1.267 78 I HN 0.461 nan 8.210 nan 0.000 0.430 79 T N 6.634 121.252 114.554 0.107 0.000 2.792 79 T HA 0.644 4.995 4.350 0.002 0.000 0.280 79 T C -0.328 174.423 174.700 0.084 0.000 0.990 79 T CA -0.300 61.858 62.100 0.097 0.000 0.960 79 T CB 1.009 69.905 68.868 0.048 0.000 0.939 79 T HN 0.252 nan 8.240 nan 0.000 0.439 80 I N 2.118 122.759 120.570 0.118 0.000 2.646 80 I HA 0.686 4.857 4.170 0.002 0.000 0.299 80 I C -0.040 176.019 176.117 -0.097 0.000 1.036 80 I CA -1.304 59.977 61.300 -0.033 0.000 1.074 80 I CB 1.909 39.848 38.000 -0.101 0.000 1.258 80 I HN 0.623 nan 8.210 nan 0.000 0.430 81 A N 5.636 128.341 122.820 -0.192 0.000 2.271 81 A HA 0.689 5.010 4.320 0.002 0.000 0.317 81 A C -1.495 175.986 177.584 -0.171 0.000 1.245 81 A CA -0.226 51.765 52.037 -0.077 0.000 0.857 81 A CB 0.163 19.154 19.000 -0.016 0.000 1.175 81 A HN 0.562 nan 8.150 nan 0.000 0.512 82 Y N 2.693 123.078 120.300 0.142 0.000 2.335 82 Y HA 0.417 4.968 4.550 0.002 0.000 0.338 82 Y C -2.309 173.724 175.900 0.223 0.000 0.977 82 Y CA -2.503 55.717 58.100 0.200 0.000 1.114 82 Y CB 1.510 40.126 38.460 0.260 0.000 1.182 82 Y HN 0.500 nan 8.280 nan 0.000 0.463 83 P HA 0.043 nan 4.420 nan 0.000 0.267 83 P C 0.267 177.633 177.300 0.109 0.000 1.205 83 P CA 0.235 63.428 63.100 0.155 0.000 0.765 83 P CB 0.750 32.499 31.700 0.082 0.000 0.828 84 E N 2.662 122.838 120.200 -0.040 0.000 2.333 84 E HA -0.147 4.204 4.350 0.002 0.000 0.198 84 E C 1.539 177.831 176.600 -0.513 0.000 1.007 84 E CA 0.677 56.828 56.400 -0.414 0.000 0.845 84 E CB -0.346 29.217 29.700 -0.228 0.000 0.766 84 E HN 0.571 nan 8.360 nan 0.000 0.507 85 I N -1.819 118.624 120.570 -0.213 0.000 2.756 85 I HA -0.174 3.997 4.170 0.002 0.000 0.262 85 I C 1.331 177.439 176.117 -0.015 0.000 1.225 85 I CA 1.146 62.373 61.300 -0.121 0.000 1.472 85 I CB -0.359 37.593 38.000 -0.080 0.000 1.094 85 I HN -0.003 nan 8.210 nan 0.000 0.454 86 N N 0.961 119.686 118.700 0.041 0.000 2.459 86 N HA 0.061 4.802 4.740 0.002 0.000 0.181 86 N C -0.066 175.617 175.510 0.289 0.000 1.046 86 N CA 0.706 53.908 53.050 0.253 0.000 0.904 86 N CB 0.100 38.837 38.487 0.417 0.000 0.964 86 N HN 0.511 nan 8.380 nan 0.000 0.444 87 F N -1.593 118.419 119.950 0.104 0.000 2.662 87 F HA 0.507 5.035 4.527 0.002 0.000 0.312 87 F C -0.320 175.508 175.800 0.047 0.000 1.113 87 F CA -1.621 56.426 58.000 0.078 0.000 0.951 87 F CB 0.609 39.662 39.000 0.089 0.000 1.344 87 F HN -0.285 nan 8.300 nan 0.000 0.462 88 S N -0.120 115.699 115.700 0.199 0.000 2.593 88 S HA 0.208 4.679 4.470 0.002 0.000 0.269 88 S C -0.189 174.457 174.600 0.077 0.000 1.334 88 S CA -0.857 57.383 58.200 0.067 0.000 1.015 88 S CB 0.796 64.051 63.200 0.092 0.000 0.912 88 S HN 0.734 nan 8.310 nan 0.000 0.541 89 Q N 1.757 121.483 119.800 -0.124 0.000 3.141 89 Q HA 0.157 4.498 4.340 0.002 0.000 0.304 89 Q C -0.839 175.136 176.000 -0.042 0.000 1.305 89 Q CA -0.023 55.557 55.803 -0.373 0.000 0.929 89 Q CB -1.010 27.452 28.738 -0.460 0.000 1.701 89 Q HN 0.789 nan 8.270 nan 0.000 0.483 90 D N -2.517 118.045 120.400 0.270 0.000 2.596 90 D HA 0.209 4.850 4.640 0.002 0.000 0.234 90 D C 0.580 177.160 176.300 0.467 0.000 1.181 90 D CA -0.854 53.356 54.000 0.351 0.000 0.856 90 D CB 0.766 41.689 40.800 0.206 0.000 1.498 90 D HN -0.201 nan 8.370 nan 0.000 0.446 91 I N 0.164 120.961 120.570 0.377 0.000 2.226 91 I HA -0.071 4.100 4.170 0.002 0.000 0.245 91 I C -0.824 175.414 176.117 0.202 0.000 1.100 91 I CA 0.632 62.110 61.300 0.296 0.000 1.374 91 I CB -2.350 35.783 38.000 0.222 0.000 1.057 91 I HN 0.434 nan 8.210 nan 0.000 0.413 92 P HA -0.128 nan 4.420 nan 0.000 0.215 92 P C 1.730 179.089 177.300 0.099 0.000 1.153 92 P CA 2.092 65.265 63.100 0.121 0.000 0.853 92 P CB 0.027 31.794 31.700 0.111 0.000 0.788 93 A N -0.097 122.805 122.820 0.137 0.000 1.898 93 A HA -0.144 4.177 4.320 0.002 0.000 0.216 93 A C 2.107 179.660 177.584 -0.052 0.000 1.181 93 A CA 1.189 53.297 52.037 0.117 0.000 0.620 93 A CB -1.673 17.478 19.000 0.251 0.000 0.819 93 A HN 0.150 nan 8.150 nan 0.000 0.442 94 L N -0.061 121.151 121.223 -0.018 0.000 1.994 94 L HA -0.121 4.220 4.340 0.002 0.000 0.208 94 L C 2.208 178.909 176.870 -0.283 0.000 1.071 94 L CA 2.115 56.761 54.840 -0.323 0.000 0.745 94 L CB -1.064 41.026 42.059 0.053 0.000 0.892 94 L HN 0.438 nan 8.230 nan 0.000 0.431 95 L N -0.187 121.002 121.223 -0.056 0.000 2.141 95 L HA -0.174 4.167 4.340 0.002 0.000 0.209 95 L C 2.469 179.336 176.870 -0.004 0.000 1.094 95 L CA 1.473 56.330 54.840 0.029 0.000 0.763 95 L CB -0.785 41.377 42.059 0.171 0.000 0.908 95 L HN 0.293 nan 8.230 nan 0.000 0.437 96 T N -1.383 113.145 114.554 -0.043 0.000 2.821 96 T HA -0.138 4.213 4.350 0.002 0.000 0.267 96 T C 1.916 176.551 174.700 -0.108 0.000 1.046 96 T CA 1.695 63.764 62.100 -0.051 0.000 1.139 96 T CB -0.141 68.712 68.868 -0.026 0.000 0.871 96 T HN 0.326 nan 8.240 nan 0.000 0.454 97 T N 2.064 116.484 114.554 -0.223 0.000 2.701 97 T HA -0.075 4.276 4.350 0.002 0.000 0.263 97 T C 2.303 176.780 174.700 -0.372 0.000 1.040 97 T CA 1.623 63.535 62.100 -0.313 0.000 1.147 97 T CB -0.398 68.113 68.868 -0.595 0.000 0.865 97 T HN 0.427 nan 8.240 nan 0.000 0.426 98 V N -2.310 117.348 119.914 -0.428 0.000 2.878 98 V HA 0.334 4.455 4.120 0.002 0.000 0.250 98 V C 1.136 177.324 176.094 0.157 0.000 1.075 98 V CA 0.858 62.961 62.300 -0.329 0.000 1.096 98 V CB -0.356 31.223 31.823 -0.406 0.000 0.724 98 V HN 0.343 nan 8.190 nan 0.000 0.467 99 F N 1.157 121.042 119.950 -0.109 0.000 2.802 99 F HA 0.726 5.254 4.527 0.002 0.000 0.346 99 F C 1.423 177.173 175.800 -0.084 0.000 1.229 99 F CA -0.691 57.267 58.000 -0.070 0.000 1.142 99 F CB 0.421 39.318 39.000 -0.170 0.000 1.146 99 F HN 0.128 nan 8.300 nan 0.000 0.510 100 G N 1.397 110.154 108.800 -0.073 0.000 2.662 100 G HA2 -0.153 3.808 3.960 0.002 0.000 0.215 100 G HA3 -0.153 3.808 3.960 0.002 0.000 0.215 100 G C 1.620 176.406 174.900 -0.189 0.000 1.310 100 G CA 0.809 45.834 45.100 -0.125 0.000 0.849 100 G HN 0.345 nan 8.290 nan 0.000 0.568 101 K N 0.426 120.749 120.400 -0.129 0.000 2.155 101 K HA 0.167 4.488 4.320 0.002 0.000 0.203 101 K C 2.453 178.957 176.600 -0.161 0.000 1.052 101 K CA 0.663 56.874 56.287 -0.126 0.000 0.948 101 K CB -0.503 31.952 32.500 -0.076 0.000 0.728 101 K HN 0.302 nan 8.250 nan 0.000 0.448 102 L N 2.780 123.914 121.223 -0.148 0.000 2.129 102 L HA -0.182 4.159 4.340 0.002 0.000 0.212 102 L C 2.681 179.390 176.870 -0.269 0.000 1.087 102 L CA 1.881 56.644 54.840 -0.129 0.000 0.757 102 L CB -0.645 41.419 42.059 0.008 0.000 0.896 102 L HN 0.466 nan 8.230 nan 0.000 0.434 103 S N -0.678 114.610 115.700 -0.687 0.000 2.469 103 S HA -0.125 4.346 4.470 0.002 0.000 0.238 103 S C 1.563 175.945 174.600 -0.363 0.000 0.998 103 S CA 0.770 58.378 58.200 -0.986 0.000 0.957 103 S CB -0.224 62.146 63.200 -1.383 0.000 0.764 103 S HN 0.399 nan 8.310 nan 0.000 0.514 104 L N 0.761 121.842 121.223 -0.237 0.000 2.616 104 L HA 0.373 4.714 4.340 0.002 0.000 0.229 104 L C 0.660 177.497 176.870 -0.055 0.000 1.110 104 L CA 0.197 54.965 54.840 -0.121 0.000 0.884 104 L CB 0.086 42.074 42.059 -0.117 0.000 1.115 104 L HN 0.137 nan 8.230 nan 0.000 0.481 105 D N 1.317 121.682 120.400 -0.057 0.000 2.517 105 D HA 0.347 4.988 4.640 0.002 0.000 0.220 105 D C 0.937 177.245 176.300 0.014 0.000 1.158 105 D CA 0.868 54.852 54.000 -0.027 0.000 0.992 105 D CB -0.157 40.615 40.800 -0.047 0.000 1.058 105 D HN 0.234 nan 8.370 nan 0.000 0.516 106 G N 3.290 112.124 108.800 0.056 0.000 2.601 106 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 106 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 106 G C -0.226 174.745 174.900 0.118 0.000 1.294 106 G CA -0.414 44.737 45.100 0.086 0.000 0.912 106 G HN 0.524 nan 8.290 nan 0.000 0.574 107 K N 0.537 120.901 120.400 -0.060 0.000 2.142 107 K HA 0.503 4.824 4.320 0.002 0.000 0.250 107 K C 0.008 176.533 176.600 -0.126 0.000 1.148 107 K CA 0.203 56.294 56.287 -0.325 0.000 1.040 107 K CB 0.104 32.343 32.500 -0.435 0.000 1.569 107 K HN 0.377 nan 8.250 nan 0.000 0.361 108 I N 1.885 122.462 120.570 0.012 0.000 2.465 108 I HA 0.308 4.479 4.170 0.002 0.000 0.291 108 I C -0.488 175.782 176.117 0.255 0.000 1.014 108 I CA -0.922 60.458 61.300 0.133 0.000 1.093 108 I CB 1.976 40.090 38.000 0.189 0.000 1.267 108 I HN 0.295 nan 8.210 nan 0.000 0.431 109 K N 5.557 126.029 120.400 0.120 0.000 2.397 109 K HA 0.501 4.822 4.320 0.002 0.000 0.253 109 K C -1.545 174.873 176.600 -0.302 0.000 0.932 109 K CA -0.807 55.460 56.287 -0.034 0.000 0.795 109 K CB 2.160 34.646 32.500 -0.023 0.000 1.159 109 K HN 0.419 nan 8.250 nan 0.000 0.424 110 L N 7.420 128.133 121.223 -0.850 0.000 2.261 110 L HA 0.297 4.638 4.340 0.002 0.000 0.289 110 L C 0.390 176.969 176.870 -0.486 0.000 1.059 110 L CA 0.224 54.510 54.840 -0.924 0.000 0.816 110 L CB 0.498 41.637 42.059 -1.534 0.000 1.191 110 L HN 0.794 nan 8.230 nan 0.000 0.431 111 I N -0.065 120.303 120.570 -0.336 0.000 3.854 111 I HA 0.444 4.615 4.170 0.002 0.000 0.312 111 I C -0.181 175.833 176.117 -0.172 0.000 1.273 111 I CA 0.140 61.327 61.300 -0.189 0.000 1.298 111 I CB 0.313 38.243 38.000 -0.116 0.000 1.071 111 I HN 0.452 nan 8.210 nan 0.000 0.428 112 D N 0.606 120.864 120.400 -0.237 0.000 2.623 112 D HA 0.610 5.251 4.640 0.002 0.000 0.241 112 D C -1.593 174.530 176.300 -0.294 0.000 1.241 112 D CA -0.302 53.560 54.000 -0.230 0.000 0.788 112 D CB 2.745 43.451 40.800 -0.157 0.000 1.413 112 D HN 0.064 nan 8.370 nan 0.000 0.429 113 L N 1.994 123.011 121.223 -0.343 0.000 2.470 113 L HA 0.418 4.759 4.340 0.002 0.000 0.268 113 L C -1.135 175.514 176.870 -0.368 0.000 0.964 113 L CA -0.681 53.959 54.840 -0.334 0.000 0.839 113 L CB 2.234 44.098 42.059 -0.325 0.000 1.276 113 L HN 0.374 nan 8.230 nan 0.000 0.403 114 H N 2.690 121.740 119.070 -0.032 0.000 2.685 114 H HA 0.451 5.008 4.556 0.002 0.000 0.307 114 H C -0.778 174.632 175.328 0.138 0.000 1.017 114 H CA -0.312 55.820 56.048 0.141 0.000 1.237 114 H CB 0.881 30.700 29.762 0.096 0.000 1.409 114 H HN 0.221 nan 8.280 nan 0.000 0.488 115 F N 0.966 121.040 119.950 0.205 0.000 2.380 115 F HA 0.216 4.744 4.527 0.002 0.000 0.325 115 F C 1.213 177.145 175.800 0.220 0.000 1.136 115 F CA -0.682 57.431 58.000 0.188 0.000 1.171 115 F CB 0.809 39.894 39.000 0.141 0.000 1.230 115 F HN 0.428 nan 8.300 nan 0.000 0.554 116 S N 0.458 116.419 115.700 0.435 0.000 2.645 116 S HA 0.197 4.668 4.470 0.002 0.000 0.266 116 S C 0.815 175.577 174.600 0.270 0.000 1.258 116 S CA -0.711 57.666 58.200 0.296 0.000 0.990 116 S CB 1.058 64.410 63.200 0.254 0.000 0.967 116 S HN 0.603 nan 8.310 nan 0.000 0.556 117 E N 0.856 121.148 120.200 0.155 0.000 2.204 117 E HA -0.069 4.282 4.350 0.002 0.000 0.194 117 E C 2.239 178.900 176.600 0.102 0.000 0.989 117 E CA 1.259 57.708 56.400 0.082 0.000 0.824 117 E CB -0.804 28.912 29.700 0.026 0.000 0.756 117 E HN 0.787 nan 8.360 nan 0.000 0.477 118 A N 0.688 123.585 122.820 0.129 0.000 1.902 118 A HA -0.168 4.153 4.320 0.002 0.000 0.217 118 A C 2.001 179.686 177.584 0.169 0.000 1.181 118 A CA 0.982 53.081 52.037 0.102 0.000 0.623 118 A CB -0.621 18.418 19.000 0.066 0.000 0.818 118 A HN 0.208 nan 8.150 nan 0.000 0.443 119 F N 0.723 120.763 119.950 0.149 0.000 2.163 119 F HA -0.034 4.494 4.527 0.002 0.000 0.297 119 F C 2.117 178.030 175.800 0.188 0.000 1.094 119 F CA 1.565 59.702 58.000 0.229 0.000 1.290 119 F CB -0.288 38.970 39.000 0.431 0.000 1.017 119 F HN 0.149 nan 8.300 nan 0.000 0.483 120 K N -0.183 120.467 120.400 0.417 0.000 2.103 120 K HA -0.182 4.139 4.320 0.002 0.000 0.207 120 K C 2.102 178.799 176.600 0.160 0.000 1.048 120 K CA 1.477 57.900 56.287 0.227 0.000 0.930 120 K CB -0.234 32.207 32.500 -0.099 0.000 0.716 120 K HN 0.255 nan 8.250 nan 0.000 0.444 121 R N 0.347 120.902 120.500 0.092 0.000 2.120 121 R HA -0.077 4.264 4.340 0.002 0.000 0.234 121 R C 2.072 178.429 176.300 0.095 0.000 1.123 121 R CA 1.181 57.308 56.100 0.045 0.000 0.975 121 R CB -0.238 30.073 30.300 0.018 0.000 0.866 121 R HN 0.159 nan 8.270 nan 0.000 0.446 122 A N 0.643 123.551 122.820 0.146 0.000 2.238 122 A HA 0.143 4.464 4.320 0.002 0.000 0.208 122 A C 0.703 178.400 177.584 0.188 0.000 1.177 122 A CA 0.263 52.376 52.037 0.126 0.000 0.804 122 A CB 0.061 19.087 19.000 0.042 0.000 0.823 122 A HN 0.063 nan 8.150 nan 0.000 0.482 123 L N -0.480 120.888 121.223 0.241 0.000 2.330 123 L HA 0.354 4.695 4.340 0.002 0.000 0.271 123 L C -1.339 175.626 176.870 0.159 0.000 1.013 123 L CA -2.024 52.916 54.840 0.166 0.000 0.816 123 L CB 1.969 44.053 42.059 0.043 0.000 1.287 123 L HN -0.007 nan 8.230 nan 0.000 0.435 124 P HA 0.077 nan 4.420 nan 0.000 0.220 124 P C 0.613 177.947 177.300 0.057 0.000 1.154 124 P CA 0.901 64.032 63.100 0.052 0.000 0.830 124 P CB 0.660 32.365 31.700 0.008 0.000 0.803 125 G N 0.916 109.592 108.800 -0.207 0.000 2.796 125 G HA2 -0.153 3.808 3.960 0.002 0.000 0.226 125 G HA3 -0.153 3.808 3.960 0.002 0.000 0.226 125 G C -3.009 171.854 174.900 -0.061 0.000 1.381 125 G CA -0.656 44.272 45.100 -0.288 0.000 0.867 125 G HN 0.128 nan 8.290 nan 0.000 0.552 126 P HA 0.310 nan 4.420 nan 0.000 0.279 126 P C 0.700 178.025 177.300 0.042 0.000 1.239 126 P CA -0.271 62.850 63.100 0.034 0.000 0.789 126 P CB 1.158 32.880 31.700 0.038 0.000 0.933 127 K N 1.564 122.002 120.400 0.063 0.000 2.057 127 K HA -0.055 4.266 4.320 0.002 0.000 0.206 127 K C 0.934 177.401 176.600 -0.221 0.000 1.050 127 K CA 1.725 57.978 56.287 -0.055 0.000 0.935 127 K CB -0.119 32.383 32.500 0.003 0.000 0.715 127 K HN 0.403 nan 8.250 nan 0.000 0.439 128 F N -0.576 119.378 119.950 0.005 0.000 2.479 128 F HA 0.228 4.756 4.527 0.001 0.000 0.280 128 F C 1.360 177.148 175.800 -0.020 0.000 0.982 128 F CA 0.624 58.626 58.000 0.003 0.000 1.276 128 F CB -0.445 38.544 39.000 -0.018 0.000 1.137 128 F HN 0.165 nan 8.300 nan 0.000 0.660 129 G N 0.709 109.577 108.800 0.114 0.000 2.804 129 G HA2 -0.238 3.722 3.960 0.002 0.000 0.230 129 G HA3 -0.238 3.722 3.960 0.002 0.000 0.230 129 G C 0.737 175.545 174.900 -0.153 0.000 1.386 129 G CA -0.341 44.736 45.100 -0.038 0.000 0.875 129 G HN 0.175 nan 8.290 nan 0.000 0.557 130 V N -0.073 119.641 119.914 -0.333 0.000 2.250 130 V HA -0.296 3.825 4.120 0.002 0.000 0.250 130 V C 2.273 178.180 176.094 -0.312 0.000 1.060 130 V CA 3.297 65.176 62.300 -0.702 0.000 1.030 130 V CB -1.213 30.162 31.823 -0.748 0.000 0.643 130 V HN 0.730 nan 8.190 nan 0.000 0.445 131 Y N 1.492 121.698 120.300 -0.157 0.000 2.097 131 Y HA -0.212 4.339 4.550 0.001 0.000 0.282 131 Y C 2.367 178.307 175.900 0.067 0.000 1.152 131 Y CA 2.135 60.251 58.100 0.027 0.000 1.136 131 Y CB -0.914 37.585 38.460 0.065 0.000 0.975 131 Y HN 0.203 nan 8.280 nan 0.000 0.498 132 G N 0.509 109.359 108.800 0.083 0.000 2.491 132 G HA2 -0.359 3.602 3.960 0.002 0.000 0.218 132 G HA3 -0.359 3.602 3.960 0.002 0.000 0.218 132 G C 1.604 176.536 174.900 0.053 0.000 1.180 132 G CA 1.375 46.559 45.100 0.138 0.000 0.774 132 G HN 0.611 nan 8.290 nan 0.000 0.562 133 I N -0.160 120.410 120.570 0.001 0.000 2.315 133 I HA 0.018 4.189 4.170 0.002 0.000 0.248 133 I C 2.616 178.683 176.117 -0.084 0.000 1.117 133 I CA 1.224 62.513 61.300 -0.020 0.000 1.404 133 I CB -0.229 37.788 38.000 0.030 0.000 1.071 133 I HN 0.034 nan 8.210 nan 0.000 0.419 134 R N 0.745 121.129 120.500 -0.195 0.000 2.081 134 R HA -0.151 4.190 4.340 0.002 0.000 0.235 134 R C 2.351 178.241 176.300 -0.683 0.000 1.131 134 R CA 1.375 57.164 56.100 -0.518 0.000 0.960 134 R CB -0.545 29.237 30.300 -0.862 0.000 0.856 134 R HN 0.357 nan 8.270 nan 0.000 0.436 135 K N 1.238 121.352 120.400 -0.476 0.000 2.097 135 K HA -0.161 4.160 4.320 0.002 0.000 0.206 135 K C 1.910 178.455 176.600 -0.092 0.000 1.049 135 K CA 1.221 57.417 56.287 -0.152 0.000 0.933 135 K CB -0.197 32.139 32.500 -0.274 0.000 0.717 135 K HN 0.091 nan 8.250 nan 0.000 0.442 136 L N 1.187 122.345 121.223 -0.109 0.000 2.191 136 L HA -0.060 4.281 4.340 0.002 0.000 0.212 136 L C 2.059 178.861 176.870 -0.114 0.000 1.103 136 L CA 1.344 56.135 54.840 -0.082 0.000 0.769 136 L CB -0.104 41.904 42.059 -0.085 0.000 0.908 136 L HN 0.164 nan 8.230 nan 0.000 0.438 137 L N -1.854 119.285 121.223 -0.140 0.000 2.556 137 L HA 0.321 4.662 4.340 0.002 0.000 0.226 137 L C 1.434 178.250 176.870 -0.090 0.000 1.089 137 L CA 0.524 55.282 54.840 -0.136 0.000 0.864 137 L CB -0.284 41.692 42.059 -0.138 0.000 1.067 137 L HN 0.359 nan 8.230 nan 0.000 0.477 138 G N 1.293 110.040 108.800 -0.088 0.000 2.176 138 G HA2 -0.286 3.675 3.960 0.002 0.000 0.252 138 G HA3 -0.286 3.675 3.960 0.002 0.000 0.252 138 G C -0.082 174.855 174.900 0.061 0.000 1.024 138 G CA 0.306 45.446 45.100 0.066 0.000 0.755 138 G HN 0.333 nan 8.290 nan 0.000 0.507 139 E N -0.772 119.321 120.200 -0.178 0.000 2.182 139 E HA 0.726 5.077 4.350 0.002 0.000 0.258 139 E C 0.220 176.640 176.600 -0.299 0.000 0.879 139 E CA -1.075 55.269 56.400 -0.093 0.000 0.754 139 E CB 0.361 30.032 29.700 -0.049 0.000 1.162 139 E HN 0.070 nan 8.360 nan 0.000 0.419 140 F N 2.098 122.089 119.950 0.068 0.000 2.746 140 F HA 0.165 4.693 4.527 0.002 0.000 0.313 140 F C 0.865 176.719 175.800 0.089 0.000 1.095 140 F CA -0.206 57.840 58.000 0.078 0.000 1.224 140 F CB 0.840 39.879 39.000 0.065 0.000 1.060 140 F HN 0.446 nan 8.300 nan 0.000 0.584 141 E N 1.484 121.821 120.200 0.229 0.000 3.659 141 E HA 0.360 4.711 4.350 0.002 0.000 0.217 141 E C -0.315 176.361 176.600 0.127 0.000 1.141 141 E CA -0.265 56.237 56.400 0.169 0.000 1.340 141 E CB 0.779 30.566 29.700 0.144 0.000 1.295 141 E HN 0.174 nan 8.360 nan 0.000 0.434 142 R N 1.573 122.145 120.500 0.121 0.000 2.907 142 R HA 0.202 4.542 4.340 0.002 0.000 0.246 142 R C -3.155 173.188 176.300 0.072 0.000 1.082 142 R CA -0.995 55.158 56.100 0.088 0.000 1.003 142 R CB 2.119 32.458 30.300 0.064 0.000 1.261 142 R HN 0.135 nan 8.270 nan 0.000 0.474 143 P HA 0.198 nan 4.420 nan 0.000 0.274 143 P C -0.241 176.971 177.300 -0.147 0.000 1.237 143 P CA -0.311 62.750 63.100 -0.065 0.000 0.793 143 P CB 0.887 32.467 31.700 -0.200 0.000 0.977 144 L N 1.280 122.344 121.223 -0.265 0.000 2.421 144 L HA 0.417 4.758 4.340 0.002 0.000 0.263 144 L C 0.752 177.446 176.870 -0.294 0.000 1.122 144 L CA -0.903 53.776 54.840 -0.267 0.000 0.804 144 L CB 0.371 42.208 42.059 -0.370 0.000 1.150 144 L HN 0.269 nan 8.230 nan 0.000 0.457 145 L N 2.826 123.913 121.223 -0.227 0.000 2.322 145 L HA 0.543 4.884 4.340 0.002 0.000 0.281 145 L C -0.580 176.122 176.870 -0.281 0.000 1.014 145 L CA -0.281 54.401 54.840 -0.262 0.000 0.815 145 L CB 1.692 43.630 42.059 -0.202 0.000 1.247 145 L HN 0.663 nan 8.230 nan 0.000 0.421 146 M N 3.575 122.968 119.600 -0.345 0.000 2.530 146 M HA 0.469 4.950 4.480 0.002 0.000 0.307 146 M C -1.298 174.790 176.300 -0.354 0.000 1.161 146 M CA -0.103 55.002 55.300 -0.326 0.000 0.903 146 M CB 2.310 34.714 32.600 -0.327 0.000 1.711 146 M HN 0.572 nan 8.290 nan 0.000 0.451 147 S N 2.398 117.908 115.700 -0.317 0.000 2.685 147 S HA 0.877 5.348 4.470 0.002 0.000 0.282 147 S C -1.664 172.763 174.600 -0.287 0.000 1.159 147 S CA -0.651 57.367 58.200 -0.303 0.000 0.833 147 S CB 1.898 64.911 63.200 -0.312 0.000 1.151 147 S HN 0.703 nan 8.310 nan 0.000 0.485 148 I N 0.561 121.005 120.570 -0.209 0.000 3.074 148 I HA 0.646 4.817 4.170 0.002 0.000 0.310 148 I C -1.439 174.589 176.117 -0.150 0.000 1.153 148 I CA -1.014 60.130 61.300 -0.261 0.000 0.993 148 I CB 1.355 39.265 38.000 -0.150 0.000 1.237 148 I HN 0.679 nan 8.210 nan 0.000 0.443 149 F N 3.217 123.135 119.950 -0.053 0.000 2.496 149 F HA 0.432 4.960 4.527 0.002 0.000 0.344 149 F C 1.726 177.318 175.800 -0.346 0.000 1.155 149 F CA 0.672 58.563 58.000 -0.183 0.000 1.302 149 F CB 0.330 39.194 39.000 -0.226 0.000 1.159 149 F HN 0.714 nan 8.300 nan 0.000 0.595 150 K N 1.784 121.947 120.400 -0.395 0.000 2.019 150 K HA 0.291 4.612 4.320 0.002 0.000 0.209 150 K C 1.208 177.721 176.600 -0.145 0.000 1.032 150 K CA 0.956 57.000 56.287 -0.404 0.000 0.947 150 K CB -0.944 31.240 32.500 -0.526 0.000 0.757 150 K HN 0.859 nan 8.250 nan 0.000 0.444 151 G N 0.789 109.519 108.800 -0.117 0.000 4.519 151 G HA2 0.476 4.437 3.960 0.002 0.000 0.336 151 G HA3 0.476 4.437 3.960 0.002 0.000 0.336 151 G C -0.286 174.571 174.900 -0.071 0.000 1.491 151 G CA 0.243 45.306 45.100 -0.062 0.000 1.008 151 G HN 0.385 nan 8.290 nan 0.000 0.515 152 V N 2.086 121.949 119.914 -0.084 0.000 6.042 152 V HA 0.536 4.657 4.120 0.002 0.000 0.274 152 V C 1.162 177.279 176.094 0.039 0.000 1.560 152 V CA -0.524 61.697 62.300 -0.131 0.000 0.633 152 V CB 0.435 32.011 31.823 -0.412 0.000 1.429 152 V HN 0.684 nan 8.190 nan 0.000 0.386 153 I N 1.284 121.986 120.570 0.219 0.000 6.945 153 I HA -0.080 4.091 4.170 0.002 0.000 0.126 153 I C 0.646 176.910 176.117 0.244 0.000 1.748 153 I CA 1.273 62.857 61.300 0.474 0.000 2.254 153 I CB -1.551 36.619 38.000 0.284 0.000 3.408 153 I HN 0.969 nan 8.210 nan 0.000 0.230 154 G N -0.773 108.177 108.800 0.250 0.000 2.834 154 G HA2 0.351 4.312 3.960 0.002 0.000 0.217 154 G HA3 0.351 4.312 3.960 0.002 0.000 0.217 154 G C 0.134 175.086 174.900 0.086 0.000 0.974 154 G CA -0.048 45.125 45.100 0.121 0.000 0.826 154 G HN 0.843 nan 8.290 nan 0.000 0.584 155 R N 0.818 121.375 120.500 0.094 0.000 2.596 155 R HA 0.762 5.103 4.340 0.002 0.000 0.267 155 R C 0.276 176.585 176.300 0.016 0.000 1.026 155 R CA 0.143 56.245 56.100 0.002 0.000 1.087 155 R CB 0.216 30.452 30.300 -0.106 0.000 1.132 155 R HN 0.535 nan 8.270 nan 0.000 0.531 156 D N -0.069 120.314 120.400 -0.029 0.000 2.437 156 D HA 0.163 4.803 4.640 0.002 0.000 0.259 156 D C 1.058 177.319 176.300 -0.065 0.000 1.118 156 D CA -0.705 53.283 54.000 -0.020 0.000 1.017 156 D CB 1.164 41.953 40.800 -0.018 0.000 1.120 156 D HN 0.364 nan 8.370 nan 0.000 0.541 157 L N 0.039 121.236 121.223 -0.043 0.000 2.079 157 L HA -0.209 4.132 4.340 0.002 0.000 0.210 157 L C 2.593 179.406 176.870 -0.095 0.000 1.081 157 L CA 1.178 55.978 54.840 -0.067 0.000 0.752 157 L CB -0.365 41.676 42.059 -0.029 0.000 0.896 157 L HN 0.392 nan 8.230 nan 0.000 0.433 158 S N -0.530 115.127 115.700 -0.072 0.000 2.368 158 S HA -0.232 4.239 4.470 0.002 0.000 0.225 158 S C 1.574 176.119 174.600 -0.091 0.000 1.030 158 S CA 1.599 59.758 58.200 -0.067 0.000 0.999 158 S CB -0.285 62.889 63.200 -0.044 0.000 0.844 158 S HN 0.482 nan 8.310 nan 0.000 0.459 159 D N 1.169 121.501 120.400 -0.113 0.000 2.178 159 D HA -0.030 4.611 4.640 0.002 0.000 0.201 159 D C 1.677 177.845 176.300 -0.221 0.000 0.980 159 D CA 0.842 54.760 54.000 -0.137 0.000 0.842 159 D CB -0.197 40.517 40.800 -0.142 0.000 0.948 159 D HN 0.384 nan 8.370 nan 0.000 0.472 160 I N 0.014 120.390 120.570 -0.324 0.000 2.233 160 I HA -0.179 3.992 4.170 0.002 0.000 0.243 160 I C 2.307 178.274 176.117 -0.250 0.000 1.093 160 I CA 0.854 61.843 61.300 -0.518 0.000 1.380 160 I CB -0.150 37.509 38.000 -0.568 0.000 1.067 160 I HN -0.044 nan 8.210 nan 0.000 0.413 161 K N 0.321 120.622 120.400 -0.166 0.000 2.147 161 K HA -0.229 4.092 4.320 0.002 0.000 0.205 161 K C 2.005 178.570 176.600 -0.058 0.000 1.049 161 K CA 1.344 57.571 56.287 -0.101 0.000 0.936 161 K CB -0.093 32.363 32.500 -0.074 0.000 0.722 161 K HN 0.151 nan 8.250 nan 0.000 0.446 162 E N 1.403 121.572 120.200 -0.051 0.000 2.112 162 E HA -0.114 4.237 4.350 0.002 0.000 0.190 162 E C 1.840 178.453 176.600 0.022 0.000 0.979 162 E CA 1.269 57.659 56.400 -0.016 0.000 0.814 162 E CB 0.120 29.810 29.700 -0.018 0.000 0.762 162 E HN 0.207 nan 8.360 nan 0.000 0.460 163 Q N -0.190 119.639 119.800 0.049 0.000 2.167 163 Q HA -0.054 4.287 4.340 0.002 0.000 0.202 163 Q C 2.273 178.368 176.000 0.159 0.000 0.970 163 Q CA 1.033 56.941 55.803 0.175 0.000 0.855 163 Q CB 0.003 28.940 28.738 0.332 0.000 0.911 163 Q HN 0.347 nan 8.270 nan 0.000 0.438 164 L N 0.099 121.391 121.223 0.114 0.000 2.027 164 L HA -0.198 4.143 4.340 0.002 0.000 0.206 164 L C 2.688 179.549 176.870 -0.017 0.000 1.074 164 L CA 1.165 56.007 54.840 0.004 0.000 0.745 164 L CB -0.387 41.618 42.059 -0.090 0.000 0.898 164 L HN 0.193 nan 8.230 nan 0.000 0.433 165 R N -0.389 120.106 120.500 -0.007 0.000 2.083 165 R HA -0.201 4.140 4.340 0.002 0.000 0.237 165 R C 2.419 178.718 176.300 -0.002 0.000 1.137 165 R CA 1.506 57.603 56.100 -0.005 0.000 0.951 165 R CB -0.039 30.258 30.300 -0.005 0.000 0.851 165 R HN 0.327 nan 8.270 nan 0.000 0.434 166 Q N 0.455 120.258 119.800 0.006 0.000 2.050 166 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 166 Q C 2.103 178.080 176.000 -0.039 0.000 0.980 166 Q CA 1.727 57.527 55.803 -0.005 0.000 0.840 166 Q CB -0.206 28.545 28.738 0.021 0.000 0.898 166 Q HN 0.565 nan 8.270 nan 0.000 0.424 167 Q N -0.149 119.621 119.800 -0.050 0.000 2.123 167 Q HA -0.022 4.319 4.340 0.002 0.000 0.199 167 Q C 2.035 177.995 176.000 -0.067 0.000 0.966 167 Q CA 1.138 56.878 55.803 -0.105 0.000 0.845 167 Q CB -0.119 28.532 28.738 -0.144 0.000 0.907 167 Q HN 0.357 nan 8.270 nan 0.000 0.439 168 A N 1.056 123.861 122.820 -0.025 0.000 1.858 168 A HA -0.150 4.171 4.320 0.002 0.000 0.216 168 A C 2.030 179.650 177.584 0.061 0.000 1.190 168 A CA 1.088 53.152 52.037 0.045 0.000 0.617 168 A CB -0.737 18.287 19.000 0.040 0.000 0.827 168 A HN 0.297 nan 8.150 nan 0.000 0.443 169 L N -0.470 120.760 121.223 0.012 0.000 2.265 169 L HA -0.109 4.232 4.340 0.002 0.000 0.215 169 L C 2.458 179.288 176.870 -0.067 0.000 1.117 169 L CA 0.754 55.586 54.840 -0.013 0.000 0.782 169 L CB -0.499 41.550 42.059 -0.016 0.000 0.914 169 L HN 0.509 nan 8.230 nan 0.000 0.441 170 G N -1.162 107.587 108.800 -0.085 0.000 2.920 170 G HA2 0.219 4.180 3.960 0.002 0.000 0.208 170 G HA3 0.219 4.180 3.960 0.002 0.000 0.208 170 G C 1.232 176.032 174.900 -0.168 0.000 1.159 170 G CA 0.488 45.516 45.100 -0.120 0.000 0.784 170 G HN 0.500 nan 8.290 nan 0.000 0.535 171 G N -1.167 107.489 108.800 -0.240 0.000 2.141 171 G HA2 -0.229 3.732 3.960 0.002 0.000 0.231 171 G HA3 -0.229 3.732 3.960 0.002 0.000 0.231 171 G C 0.235 174.982 174.900 -0.256 0.000 0.984 171 G CA -0.015 44.780 45.100 -0.509 0.000 0.660 171 G HN 0.652 nan 8.290 nan 0.000 0.525 172 V N 1.416 121.291 119.914 -0.064 0.000 2.572 172 V HA 0.186 4.307 4.120 0.002 0.000 0.291 172 V C 1.342 177.512 176.094 0.127 0.000 1.039 172 V CA 0.585 62.861 62.300 -0.040 0.000 1.055 172 V CB 1.251 33.000 31.823 -0.122 0.000 0.969 172 V HN 0.324 nan 8.190 nan 0.000 0.482 173 D N 3.207 123.623 120.400 0.026 0.000 2.249 173 D HA 0.100 4.741 4.640 0.002 0.000 0.205 173 D C 0.208 176.449 176.300 -0.098 0.000 0.962 173 D CA 0.895 54.892 54.000 -0.005 0.000 0.860 173 D CB 0.550 41.319 40.800 -0.053 0.000 0.955 173 D HN 0.478 nan 8.370 nan 0.000 0.505 174 L N -1.615 119.523 121.223 -0.141 0.000 2.545 174 L HA 0.431 4.772 4.340 0.002 0.000 0.258 174 L C -1.736 175.007 176.870 -0.211 0.000 0.942 174 L CA -0.938 53.800 54.840 -0.170 0.000 0.855 174 L CB 1.998 43.934 42.059 -0.206 0.000 1.374 174 L HN -0.352 nan 8.230 nan 0.000 0.411 175 I N 2.250 122.709 120.570 -0.185 0.000 2.530 175 I HA 0.626 4.797 4.170 0.002 0.000 0.297 175 I C -0.332 175.678 176.117 -0.177 0.000 1.011 175 I CA -0.434 60.707 61.300 -0.265 0.000 1.107 175 I CB 1.771 39.553 38.000 -0.363 0.000 1.285 175 I HN 0.917 nan 8.210 nan 0.000 0.436 176 K N 2.993 123.226 120.400 -0.278 0.000 2.385 176 K HA 0.585 4.906 4.320 0.002 0.000 0.248 176 K C -1.024 175.486 176.600 -0.151 0.000 0.955 176 K CA -0.848 55.336 56.287 -0.171 0.000 0.816 176 K CB 2.195 34.578 32.500 -0.196 0.000 1.250 176 K HN 0.279 nan 8.250 nan 0.000 0.434 177 D N 1.472 121.897 120.400 0.041 0.000 2.369 177 D HA 0.063 4.704 4.640 0.002 0.000 0.241 177 D C -0.551 175.757 176.300 0.014 0.000 1.271 177 D CA 0.196 54.285 54.000 0.149 0.000 0.942 177 D CB 0.588 41.487 40.800 0.166 0.000 1.129 177 D HN 0.487 nan 8.370 nan 0.000 0.476 178 D N 0.071 120.485 120.400 0.024 0.000 2.339 178 D HA -0.002 4.639 4.640 0.002 0.000 0.245 178 D C 1.349 177.578 176.300 -0.119 0.000 1.115 178 D CA -0.319 53.657 54.000 -0.041 0.000 0.917 178 D CB 0.811 41.608 40.800 -0.005 0.000 1.192 178 D HN 0.266 nan 8.370 nan 0.000 0.428 179 E N 1.967 122.016 120.200 -0.253 0.000 2.516 179 E HA -0.123 4.228 4.350 0.002 0.000 0.199 179 E C 1.216 177.581 176.600 -0.392 0.000 1.069 179 E CA 0.599 56.782 56.400 -0.362 0.000 0.876 179 E CB -0.446 28.835 29.700 -0.699 0.000 0.843 179 E HN 0.727 nan 8.360 nan 0.000 0.530 180 I N -3.246 117.134 120.570 -0.317 0.000 3.904 180 I HA 0.351 4.522 4.170 0.002 0.000 0.333 180 I C -0.057 175.731 176.117 -0.548 0.000 1.361 180 I CA -0.743 60.345 61.300 -0.353 0.000 1.116 180 I CB -0.215 37.790 38.000 0.007 0.000 1.028 180 I HN -0.235 nan 8.210 nan 0.000 0.398 181 F N 2.991 122.521 119.950 -0.699 0.000 2.335 181 F HA 0.579 5.107 4.527 0.002 0.000 0.365 181 F C -0.503 174.952 175.800 -0.575 0.000 1.122 181 F CA -1.204 56.535 58.000 -0.434 0.000 1.151 181 F CB 0.183 39.079 39.000 -0.173 0.000 1.282 181 F HN -0.119 nan 8.300 nan 0.000 0.513 182 F N 1.470 121.210 119.950 -0.350 0.000 2.535 182 F HA 0.560 5.088 4.527 0.002 0.000 0.367 182 F C 0.998 176.552 175.800 -0.410 0.000 1.096 182 F CA -0.692 57.138 58.000 -0.284 0.000 1.088 182 F CB -0.232 38.673 39.000 -0.158 0.000 1.387 182 F HN 0.314 nan 8.300 nan 0.000 0.494 183 E N 0.001 120.195 120.200 -0.010 0.000 2.729 183 E HA 0.389 4.740 4.350 0.002 0.000 0.246 183 E C -0.291 176.239 176.600 -0.116 0.000 0.984 183 E CA 0.806 57.166 56.400 -0.068 0.000 0.951 183 E CB -1.466 28.224 29.700 -0.017 0.000 0.914 183 E HN 0.831 nan 8.360 nan 0.000 0.509 184 T N 0.720 115.182 114.554 -0.154 0.000 2.886 184 T HA 0.646 4.997 4.350 0.002 0.000 0.292 184 T C 1.428 176.109 174.700 -0.031 0.000 1.012 184 T CA -0.043 61.989 62.100 -0.114 0.000 0.982 184 T CB 1.557 70.310 68.868 -0.192 0.000 1.018 184 T HN 0.747 nan 8.240 nan 0.000 0.451 185 G N 1.220 110.013 108.800 -0.011 0.000 2.432 185 G HA2 0.072 4.033 3.960 0.002 0.000 0.219 185 G HA3 0.072 4.033 3.960 0.002 0.000 0.219 185 G C 1.383 176.295 174.900 0.021 0.000 1.135 185 G CA 0.923 46.028 45.100 0.008 0.000 0.767 185 G HN 0.543 nan 8.290 nan 0.000 0.550 186 L N 0.771 122.010 121.223 0.028 0.000 2.023 186 L HA 0.281 4.621 4.340 0.002 0.000 0.205 186 L C 2.015 178.920 176.870 0.059 0.000 1.073 186 L CA 1.585 56.449 54.840 0.040 0.000 0.745 186 L CB -0.410 41.675 42.059 0.044 0.000 0.900 186 L HN 0.199 nan 8.230 nan 0.000 0.435 187 A N 0.433 123.315 122.820 0.103 0.000 2.938 187 A HA 0.515 4.836 4.320 0.002 0.000 0.344 187 A C -2.440 175.245 177.584 0.168 0.000 1.142 187 A CA -1.241 50.887 52.037 0.152 0.000 0.841 187 A CB -0.487 18.659 19.000 0.243 0.000 1.083 187 A HN -0.015 nan 8.150 nan 0.000 0.479 188 P HA 0.053 nan 4.420 nan 0.000 0.271 188 P C 0.934 178.350 177.300 0.194 0.000 1.216 188 P CA -0.209 62.968 63.100 0.128 0.000 0.776 188 P CB 0.635 32.390 31.700 0.092 0.000 0.881 189 F N 3.219 123.203 119.950 0.056 0.000 2.064 189 F HA -0.354 4.174 4.527 0.002 0.000 0.292 189 F C 2.105 177.937 175.800 0.054 0.000 1.107 189 F CA 2.171 60.208 58.000 0.061 0.000 1.243 189 F CB -0.272 38.747 39.000 0.031 0.000 0.949 189 F HN 0.404 nan 8.300 nan 0.000 0.506 190 E N -0.760 119.440 120.200 0.001 0.000 2.077 190 E HA -0.223 4.128 4.350 0.002 0.000 0.193 190 E C 2.157 178.708 176.600 -0.081 0.000 0.989 190 E CA 1.941 58.267 56.400 -0.124 0.000 0.800 190 E CB -0.521 29.186 29.700 0.012 0.000 0.746 190 E HN 0.658 nan 8.360 nan 0.000 0.452 191 T N -0.131 114.422 114.554 -0.002 0.000 2.746 191 T HA -0.135 4.216 4.350 0.002 0.000 0.267 191 T C 1.936 176.647 174.700 0.018 0.000 1.039 191 T CA 0.725 62.832 62.100 0.011 0.000 1.142 191 T CB -0.238 68.650 68.868 0.033 0.000 0.866 191 T HN 0.045 nan 8.240 nan 0.000 0.444 192 R N 0.879 121.408 120.500 0.048 0.000 2.094 192 R HA -0.007 4.333 4.340 0.002 0.000 0.239 192 R C 2.608 178.992 176.300 0.141 0.000 1.137 192 R CA 1.901 58.074 56.100 0.122 0.000 0.943 192 R CB -0.845 29.585 30.300 0.215 0.000 0.850 192 R HN 0.444 nan 8.270 nan 0.000 0.433 193 I N 0.795 121.347 120.570 -0.030 0.000 2.151 193 I HA -0.330 3.841 4.170 0.002 0.000 0.243 193 I C 2.711 178.824 176.117 -0.007 0.000 1.080 193 I CA 1.593 62.843 61.300 -0.084 0.000 1.339 193 I CB -0.512 37.303 38.000 -0.307 0.000 1.039 193 I HN 0.239 nan 8.210 nan 0.000 0.409 194 A N 0.239 123.042 122.820 -0.030 0.000 1.898 194 A HA -0.168 4.153 4.320 0.002 0.000 0.216 194 A C 2.256 179.843 177.584 0.005 0.000 1.181 194 A CA 1.424 53.453 52.037 -0.015 0.000 0.620 194 A CB -0.377 18.612 19.000 -0.019 0.000 0.819 194 A HN 0.360 nan 8.150 nan 0.000 0.442 195 E N -0.355 119.853 120.200 0.013 0.000 2.046 195 E HA -0.101 4.250 4.350 0.002 0.000 0.190 195 E C 2.221 178.818 176.600 -0.005 0.000 0.982 195 E CA 1.166 57.566 56.400 0.000 0.000 0.800 195 E CB -0.954 28.740 29.700 -0.009 0.000 0.756 195 E HN 0.544 nan 8.360 nan 0.000 0.449 196 G N 1.726 110.539 108.800 0.022 0.000 2.450 196 G HA2 -0.312 3.649 3.960 0.002 0.000 0.220 196 G HA3 -0.312 3.649 3.960 0.002 0.000 0.220 196 G C 1.641 176.555 174.900 0.023 0.000 1.130 196 G CA 1.024 46.105 45.100 -0.032 0.000 0.760 196 G HN 0.229 nan 8.290 nan 0.000 0.557 197 K N -0.291 120.143 120.400 0.056 0.000 2.057 197 K HA -0.112 4.209 4.320 0.002 0.000 0.206 197 K C 2.528 179.128 176.600 0.001 0.000 1.050 197 K CA 1.484 57.786 56.287 0.025 0.000 0.935 197 K CB -0.102 32.403 32.500 0.008 0.000 0.715 197 K HN 0.301 nan 8.250 nan 0.000 0.439 198 Q N 1.345 121.145 119.800 -0.001 0.000 2.050 198 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 198 Q C 1.881 177.880 176.000 -0.002 0.000 0.980 198 Q CA 1.577 57.378 55.803 -0.002 0.000 0.840 198 Q CB -0.440 28.296 28.738 -0.003 0.000 0.898 198 Q HN 0.398 nan 8.270 nan 0.000 0.424 199 I N -0.107 120.456 120.570 -0.012 0.000 2.264 199 I HA -0.211 3.960 4.170 0.002 0.000 0.248 199 I C 1.322 177.437 176.117 -0.004 0.000 1.111 199 I CA 1.162 62.453 61.300 -0.015 0.000 1.382 199 I CB -0.357 37.621 38.000 -0.037 0.000 1.060 199 I HN 0.308 nan 8.210 nan 0.000 0.418 200 L N 0.840 122.057 121.223 -0.010 0.000 2.217 200 L HA -0.095 4.246 4.340 0.002 0.000 0.211 200 L C 2.445 179.333 176.870 0.030 0.000 1.107 200 L CA 1.463 56.303 54.840 -0.001 0.000 0.783 200 L CB -0.883 41.163 42.059 -0.022 0.000 0.919 200 L HN 0.160 nan 8.230 nan 0.000 0.442 201 K N -0.616 119.798 120.400 0.024 0.000 2.097 201 K HA -0.144 4.177 4.320 0.002 0.000 0.205 201 K C 1.936 178.600 176.600 0.106 0.000 1.050 201 K CA 1.181 57.500 56.287 0.053 0.000 0.938 201 K CB 0.018 32.534 32.500 0.025 0.000 0.718 201 K HN 0.370 nan 8.250 nan 0.000 0.442 202 E N -0.049 120.188 120.200 0.062 0.000 2.047 202 E HA -0.153 4.198 4.350 0.002 0.000 0.191 202 E C 2.072 178.706 176.600 0.055 0.000 0.987 202 E CA 1.825 58.255 56.400 0.050 0.000 0.799 202 E CB -0.079 29.635 29.700 0.024 0.000 0.752 202 E HN 0.424 nan 8.360 nan 0.000 0.449 203 T N -1.177 113.413 114.554 0.060 0.000 2.867 203 T HA -0.225 4.126 4.350 0.002 0.000 0.268 203 T C 1.874 176.626 174.700 0.087 0.000 1.057 203 T CA 1.073 63.209 62.100 0.060 0.000 1.136 203 T CB -0.520 68.385 68.868 0.061 0.000 0.874 203 T HN 0.283 nan 8.240 nan 0.000 0.466 204 Y N 2.078 122.373 120.300 -0.008 0.000 2.200 204 Y HA -0.016 4.535 4.550 0.002 0.000 0.290 204 Y C 2.453 178.354 175.900 0.000 0.000 1.137 204 Y CA 1.572 59.664 58.100 -0.013 0.000 1.163 204 Y CB -0.205 38.231 38.460 -0.040 0.000 0.988 204 Y HN 0.238 nan 8.280 nan 0.000 0.518 205 E N -0.064 120.141 120.200 0.009 0.000 2.118 205 E HA -0.299 4.052 4.350 0.002 0.000 0.195 205 E C 1.952 178.480 176.600 -0.120 0.000 0.992 205 E CA 1.564 57.920 56.400 -0.073 0.000 0.804 205 E CB -0.197 29.519 29.700 0.026 0.000 0.741 205 E HN 0.755 nan 8.360 nan 0.000 0.458 206 Q N 0.047 119.803 119.800 -0.073 0.000 2.392 206 Q HA 0.004 4.345 4.340 0.002 0.000 0.203 206 Q C 1.366 177.322 176.000 -0.072 0.000 0.917 206 Q CA 1.350 57.117 55.803 -0.061 0.000 0.939 206 Q CB 0.480 29.202 28.738 -0.026 0.000 1.063 206 Q HN 0.185 nan 8.270 nan 0.000 0.516 207 T N -5.965 108.529 114.554 -0.100 0.000 3.009 207 T HA 0.374 4.725 4.350 0.002 0.000 0.267 207 T C 1.328 175.961 174.700 -0.111 0.000 0.942 207 T CA 0.413 62.472 62.100 -0.068 0.000 0.883 207 T CB 0.704 69.578 68.868 0.010 0.000 1.192 207 T HN 0.448 nan 8.240 nan 0.000 0.524 208 G N 1.618 110.230 108.800 -0.313 0.000 2.168 208 G HA2 -0.281 3.680 3.960 0.002 0.000 0.263 208 G HA3 -0.281 3.680 3.960 0.002 0.000 0.263 208 G C -0.116 174.714 174.900 -0.116 0.000 0.977 208 G CA 0.555 45.413 45.100 -0.404 0.000 0.659 208 G HN 1.070 nan 8.290 nan 0.000 0.533 209 H N 0.085 119.115 119.070 -0.067 0.000 2.504 209 H HA 0.713 5.270 4.556 0.002 0.000 0.322 209 H C 0.195 175.697 175.328 0.289 0.000 1.055 209 H CA -0.682 55.424 56.048 0.096 0.000 1.231 209 H CB 1.136 30.914 29.762 0.026 0.000 1.417 209 H HN 0.173 nan 8.280 nan 0.000 0.472 210 K N 2.695 122.949 120.400 -0.244 0.000 2.118 210 K HA 0.441 4.762 4.320 0.002 0.000 0.267 210 K C -0.902 175.364 176.600 -0.558 0.000 0.991 210 K CA -0.392 55.746 56.287 -0.250 0.000 0.916 210 K CB 1.166 33.527 32.500 -0.231 0.000 1.041 210 K HN 0.711 nan 8.250 nan 0.000 0.455 211 T N 3.439 117.815 114.554 -0.297 0.000 3.041 211 T HA 0.482 4.833 4.350 0.002 0.000 0.321 211 T C -1.401 173.223 174.700 -0.126 0.000 1.184 211 T CA -0.842 61.133 62.100 -0.208 0.000 1.050 211 T CB 0.326 69.127 68.868 -0.112 0.000 1.159 211 T HN 0.410 nan 8.240 nan 0.000 0.469 212 L N 3.847 125.007 121.223 -0.106 0.000 2.334 212 L HA 0.640 4.981 4.340 0.002 0.000 0.272 212 L C -1.085 175.781 176.870 -0.008 0.000 1.020 212 L CA -1.313 53.485 54.840 -0.070 0.000 0.812 212 L CB 1.509 43.513 42.059 -0.091 0.000 1.264 212 L HN 0.667 nan 8.230 nan 0.000 0.439 213 Y N 1.845 122.057 120.300 -0.146 0.000 2.345 213 Y HA 0.632 5.183 4.550 0.002 0.000 0.331 213 Y C -0.344 175.470 175.900 -0.144 0.000 0.959 213 Y CA -1.684 56.332 58.100 -0.139 0.000 1.204 213 Y CB 1.341 39.752 38.460 -0.082 0.000 1.135 213 Y HN 0.550 nan 8.280 nan 0.000 0.477 214 A N 6.670 129.358 122.820 -0.220 0.000 2.279 214 A HA 0.570 4.891 4.320 0.002 0.000 0.306 214 A C -1.041 176.273 177.584 -0.449 0.000 1.300 214 A CA -0.495 51.335 52.037 -0.343 0.000 0.925 214 A CB 0.137 18.948 19.000 -0.314 0.000 1.152 214 A HN 0.666 nan 8.150 nan 0.000 0.544 215 V N 3.624 123.247 119.914 -0.485 0.000 2.532 215 V HA 0.276 4.397 4.120 0.002 0.000 0.295 215 V C 0.158 176.263 176.094 0.019 0.000 1.041 215 V CA -0.867 61.231 62.300 -0.337 0.000 0.926 215 V CB 1.446 33.004 31.823 -0.443 0.000 0.992 215 V HN 0.950 nan 8.190 nan 0.000 0.457 216 N N 5.192 123.963 118.700 0.118 0.000 2.452 216 N HA 0.147 4.888 4.740 0.002 0.000 0.266 216 N C -0.688 174.916 175.510 0.157 0.000 1.209 216 N CA 0.236 53.353 53.050 0.112 0.000 0.929 216 N CB 0.467 38.978 38.487 0.040 0.000 1.063 216 N HN 0.702 nan 8.380 nan 0.000 0.472 217 L N 3.938 125.225 121.223 0.105 0.000 2.264 217 L HA 0.365 4.706 4.340 0.002 0.000 0.287 217 L C 0.167 177.046 176.870 0.015 0.000 1.039 217 L CA -0.115 54.706 54.840 -0.031 0.000 0.829 217 L CB 0.113 42.207 42.059 0.058 0.000 1.211 217 L HN 0.745 nan 8.230 nan 0.000 0.427 218 T N 0.723 115.233 114.554 -0.074 0.000 2.724 218 T HA 0.947 5.298 4.350 0.002 0.000 0.274 218 T C 0.121 174.870 174.700 0.080 0.000 0.984 218 T CA -0.097 62.090 62.100 0.145 0.000 1.024 218 T CB 2.091 71.159 68.868 0.334 0.000 1.320 218 T HN 0.908 nan 8.240 nan 0.000 0.555 219 G N 0.248 109.164 108.800 0.193 0.000 2.483 219 G HA2 0.128 4.088 3.960 0.002 0.000 0.521 219 G HA3 0.128 4.088 3.960 0.002 0.000 0.521 219 G C -1.142 173.878 174.900 0.200 0.000 1.278 219 G CA -1.009 44.155 45.100 0.107 0.000 0.965 219 G HN 0.795 nan 8.290 nan 0.000 0.504 220 R N -0.034 120.535 120.500 0.115 0.000 2.643 220 R HA 0.399 4.740 4.340 0.002 0.000 0.270 220 R C 1.897 178.313 176.300 0.193 0.000 1.061 220 R CA 0.450 56.634 56.100 0.139 0.000 1.107 220 R CB -0.148 30.189 30.300 0.062 0.000 0.999 220 R HN 0.693 nan 8.270 nan 0.000 0.460 221 T N 1.981 116.693 114.554 0.263 0.000 2.665 221 T HA -0.232 4.118 4.350 0.002 0.000 0.268 221 T C 1.762 176.519 174.700 0.094 0.000 1.035 221 T CA 2.131 64.371 62.100 0.234 0.000 1.151 221 T CB -0.103 68.920 68.868 0.258 0.000 0.862 221 T HN 0.721 nan 8.240 nan 0.000 0.438 222 A N 1.471 124.337 122.820 0.076 0.000 2.131 222 A HA -0.126 4.195 4.320 0.002 0.000 0.220 222 A C 1.843 179.438 177.584 0.019 0.000 1.158 222 A CA 1.440 53.501 52.037 0.040 0.000 0.665 222 A CB -0.303 18.718 19.000 0.035 0.000 0.795 222 A HN 0.403 nan 8.150 nan 0.000 0.460 223 D N -0.818 119.592 120.400 0.017 0.000 2.379 223 D HA 0.143 4.784 4.640 0.002 0.000 0.208 223 D C 1.741 178.018 176.300 -0.038 0.000 1.065 223 D CA 0.025 54.020 54.000 -0.007 0.000 0.848 223 D CB 0.073 40.869 40.800 -0.007 0.000 0.949 223 D HN 0.427 nan 8.370 nan 0.000 0.509 224 L N 0.903 122.093 121.223 -0.054 0.000 2.012 224 L HA -0.199 4.142 4.340 0.002 0.000 0.210 224 L C 2.538 179.341 176.870 -0.112 0.000 1.073 224 L CA 1.315 56.084 54.840 -0.119 0.000 0.748 224 L CB -0.365 41.583 42.059 -0.184 0.000 0.891 224 L HN -0.049 nan 8.230 nan 0.000 0.431 225 K N 0.209 120.559 120.400 -0.083 0.000 1.991 225 K HA -0.225 4.096 4.320 0.002 0.000 0.212 225 K C 1.818 178.396 176.600 -0.037 0.000 1.049 225 K CA 2.039 58.287 56.287 -0.065 0.000 0.932 225 K CB -0.082 32.392 32.500 -0.043 0.000 0.717 225 K HN 0.235 nan 8.250 nan 0.000 0.441 226 D N 0.278 120.665 120.400 -0.022 0.000 2.144 226 D HA -0.165 4.476 4.640 0.002 0.000 0.199 226 D C 1.799 178.107 176.300 0.012 0.000 0.984 226 D CA 1.063 55.062 54.000 -0.002 0.000 0.834 226 D CB -0.007 40.794 40.800 0.002 0.000 0.955 226 D HN 0.309 nan 8.370 nan 0.000 0.465 227 K N 0.722 121.117 120.400 -0.007 0.000 2.057 227 K HA -0.073 4.248 4.320 0.002 0.000 0.206 227 K C 1.980 178.632 176.600 0.087 0.000 1.050 227 K CA 1.195 57.489 56.287 0.011 0.000 0.935 227 K CB 0.051 32.480 32.500 -0.119 0.000 0.715 227 K HN -0.004 nan 8.250 nan 0.000 0.439 228 A N 1.117 123.948 122.820 0.019 0.000 1.929 228 A HA -0.066 4.255 4.320 0.002 0.000 0.216 228 A C 1.997 179.608 177.584 0.046 0.000 1.176 228 A CA 0.953 53.015 52.037 0.041 0.000 0.628 228 A CB -0.329 18.638 19.000 -0.054 0.000 0.816 228 A HN 0.278 nan 8.150 nan 0.000 0.444 229 R N -0.605 119.909 120.500 0.025 0.000 2.120 229 R HA -0.050 4.291 4.340 0.002 0.000 0.234 229 R C 2.301 178.625 176.300 0.039 0.000 1.123 229 R CA 1.277 57.392 56.100 0.024 0.000 0.975 229 R CB -0.219 30.089 30.300 0.013 0.000 0.866 229 R HN 0.464 nan 8.270 nan 0.000 0.446 230 R N -0.063 120.476 120.500 0.065 0.000 2.115 230 R HA 0.006 4.347 4.340 0.002 0.000 0.226 230 R C 2.230 178.568 176.300 0.063 0.000 1.100 230 R CA 1.071 57.216 56.100 0.074 0.000 0.980 230 R CB -0.138 30.228 30.300 0.110 0.000 0.875 230 R HN 0.171 nan 8.270 nan 0.000 0.445 231 A N 1.299 124.178 122.820 0.097 0.000 1.898 231 A HA -0.068 4.253 4.320 0.002 0.000 0.216 231 A C 2.362 179.929 177.584 -0.028 0.000 1.181 231 A CA 1.507 53.544 52.037 0.000 0.000 0.620 231 A CB -0.539 18.505 19.000 0.073 0.000 0.819 231 A HN 0.358 nan 8.150 nan 0.000 0.442 232 A N 1.028 123.852 122.820 0.006 0.000 1.883 232 A HA -0.246 4.075 4.320 0.002 0.000 0.217 232 A C 2.007 179.590 177.584 -0.002 0.000 1.186 232 A CA 1.976 54.015 52.037 0.004 0.000 0.624 232 A CB -0.800 18.214 19.000 0.023 0.000 0.822 232 A HN 0.800 nan 8.150 nan 0.000 0.444 233 E N -0.029 120.173 120.200 0.003 0.000 2.153 233 E HA -0.145 4.206 4.350 0.002 0.000 0.194 233 E C 1.668 178.260 176.600 -0.013 0.000 0.988 233 E CA 1.284 57.684 56.400 0.001 0.000 0.811 233 E CB -0.455 29.250 29.700 0.007 0.000 0.746 233 E HN 0.596 nan 8.360 nan 0.000 0.466 234 L N 0.095 121.300 121.223 -0.029 0.000 2.552 234 L HA 0.160 4.501 4.340 0.002 0.000 0.227 234 L C 1.448 178.285 176.870 -0.054 0.000 1.146 234 L CA 0.563 55.374 54.840 -0.048 0.000 0.858 234 L CB -0.088 41.921 42.059 -0.084 0.000 0.969 234 L HN 0.541 nan 8.230 nan 0.000 0.451 235 G N -0.086 108.683 108.800 -0.050 0.000 2.141 235 G HA2 -0.238 3.723 3.960 0.002 0.000 0.231 235 G HA3 -0.238 3.723 3.960 0.002 0.000 0.231 235 G C 0.433 175.287 174.900 -0.077 0.000 0.984 235 G CA -0.123 44.946 45.100 -0.052 0.000 0.660 235 G HN 0.480 nan 8.290 nan 0.000 0.525 236 A N 0.154 122.911 122.820 -0.106 0.000 2.587 236 A HA 0.405 4.726 4.320 0.002 0.000 0.235 236 A C 1.343 178.846 177.584 -0.134 0.000 1.044 236 A CA 1.201 53.149 52.037 -0.149 0.000 0.754 236 A CB 0.281 19.178 19.000 -0.173 0.000 0.968 236 A HN 0.285 nan 8.150 nan 0.000 0.509 237 D N 0.747 121.060 120.400 -0.146 0.000 2.213 237 D HA 0.312 4.953 4.640 0.002 0.000 0.205 237 D C 0.673 176.870 176.300 -0.171 0.000 0.961 237 D CA 1.875 55.787 54.000 -0.146 0.000 0.853 237 D CB 0.084 40.818 40.800 -0.110 0.000 0.967 237 D HN 0.873 nan 8.370 nan 0.000 0.496 238 A N -0.202 122.514 122.820 -0.174 0.000 2.590 238 A HA 0.536 4.857 4.320 0.002 0.000 0.294 238 A C -1.843 175.660 177.584 -0.134 0.000 1.046 238 A CA -0.693 51.260 52.037 -0.141 0.000 0.684 238 A CB 0.581 19.483 19.000 -0.163 0.000 1.279 238 A HN 0.030 nan 8.150 nan 0.000 0.415 239 L N 1.890 123.078 121.223 -0.059 0.000 2.298 239 L HA 0.475 4.816 4.340 0.002 0.000 0.284 239 L C -0.515 176.368 176.870 0.022 0.000 1.013 239 L CA -0.802 54.034 54.840 -0.006 0.000 0.824 239 L CB 1.452 43.521 42.059 0.017 0.000 1.221 239 L HN 0.694 nan 8.230 nan 0.000 0.418 240 L N 4.269 125.499 121.223 0.011 0.000 2.361 240 L HA 0.348 4.689 4.340 0.002 0.000 0.278 240 L C -0.991 175.974 176.870 0.159 0.000 1.113 240 L CA 0.572 55.432 54.840 0.034 0.000 0.849 240 L CB 0.312 42.357 42.059 -0.024 0.000 1.155 240 L HN 0.356 nan 8.230 nan 0.000 0.452 241 F N 5.094 125.035 119.950 -0.015 0.000 2.507 241 F HA 0.458 4.986 4.527 0.001 0.000 0.328 241 F C 0.064 175.882 175.800 0.030 0.000 1.136 241 F CA -0.847 57.140 58.000 -0.022 0.000 0.930 241 F CB 1.086 40.044 39.000 -0.070 0.000 1.166 241 F HN 0.475 nan 8.300 nan 0.000 0.436 242 N N 6.173 124.613 118.700 -0.433 0.000 3.050 242 N HA 0.069 4.810 4.740 0.002 0.000 0.289 242 N C 1.360 176.535 175.510 -0.558 0.000 1.209 242 N CA 0.119 52.995 53.050 -0.290 0.000 1.154 242 N CB 0.942 39.379 38.487 -0.084 0.000 1.444 242 N HN 0.508 nan 8.380 nan 0.000 0.529 243 V N 0.074 119.593 119.914 -0.659 0.000 2.370 243 V HA -0.256 3.865 4.120 0.002 0.000 0.252 243 V C 1.365 177.193 176.094 -0.442 0.000 1.068 243 V CA 1.612 63.562 62.300 -0.584 0.000 1.061 243 V CB -0.733 30.763 31.823 -0.544 0.000 0.656 243 V HN 0.482 nan 8.190 nan 0.000 0.455 244 F N 0.009 119.966 119.950 0.011 0.000 2.804 244 F HA 0.336 4.864 4.527 0.001 0.000 0.303 244 F C 1.926 177.761 175.800 0.058 0.000 1.154 244 F CA 0.503 58.549 58.000 0.077 0.000 1.401 244 F CB -0.241 38.748 39.000 -0.018 0.000 1.106 244 F HN 0.119 nan 8.300 nan 0.000 0.568 245 A N -1.843 120.992 122.820 0.025 0.000 2.288 245 A HA 0.184 4.505 4.320 0.002 0.000 0.216 245 A C 0.984 178.363 177.584 -0.341 0.000 1.199 245 A CA 0.361 52.311 52.037 -0.145 0.000 0.891 245 A CB -0.181 18.666 19.000 -0.255 0.000 0.923 245 A HN 0.410 nan 8.150 nan 0.000 0.500 246 Y N -0.951 119.311 120.300 -0.064 0.000 2.701 246 Y HA 0.459 5.010 4.550 0.002 0.000 0.275 246 Y C 1.182 177.126 175.900 0.074 0.000 1.133 246 Y CA 0.205 58.312 58.100 0.012 0.000 1.241 246 Y CB 0.741 39.236 38.460 0.058 0.000 1.389 246 Y HN 0.409 nan 8.280 nan 0.000 0.486 247 G N -0.118 108.823 108.800 0.234 0.000 2.627 247 G HA2 -0.098 3.863 3.960 0.002 0.000 0.680 247 G HA3 -0.098 3.863 3.960 0.002 0.000 0.680 247 G C -0.090 174.914 174.900 0.173 0.000 1.341 247 G CA -0.573 44.643 45.100 0.194 0.000 0.835 247 G HN 0.140 nan 8.290 nan 0.000 0.643 248 L N 0.466 121.772 121.223 0.138 0.000 2.079 248 L HA -0.073 4.268 4.340 0.002 0.000 0.210 248 L C 2.572 179.510 176.870 0.114 0.000 1.081 248 L CA 2.198 57.101 54.840 0.106 0.000 0.752 248 L CB -0.143 41.984 42.059 0.114 0.000 0.896 248 L HN 0.799 nan 8.230 nan 0.000 0.433 249 D N -0.714 119.762 120.400 0.127 0.000 2.178 249 D HA -0.150 4.491 4.640 0.002 0.000 0.201 249 D C 2.068 178.426 176.300 0.097 0.000 0.980 249 D CA 0.832 54.901 54.000 0.115 0.000 0.842 249 D CB 0.242 41.114 40.800 0.119 0.000 0.948 249 D HN 0.042 nan 8.370 nan 0.000 0.472 250 V N 0.467 120.459 119.914 0.130 0.000 2.307 250 V HA -0.208 3.913 4.120 0.002 0.000 0.245 250 V C 2.497 178.596 176.094 0.008 0.000 1.045 250 V CA 1.804 64.168 62.300 0.106 0.000 1.024 250 V CB -0.558 31.401 31.823 0.227 0.000 0.651 250 V HN 0.362 nan 8.190 nan 0.000 0.449 251 M N -0.361 119.285 119.600 0.077 0.000 2.117 251 M HA -0.274 4.207 4.480 0.002 0.000 0.262 251 M C 2.337 178.590 176.300 -0.077 0.000 1.065 251 M CA 2.041 57.295 55.300 -0.077 0.000 1.114 251 M CB -0.254 32.410 32.600 0.107 0.000 1.361 251 M HN 0.380 nan 8.290 nan 0.000 0.408 252 Q N -0.361 119.436 119.800 -0.005 0.000 2.096 252 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 252 Q C 1.887 177.877 176.000 -0.017 0.000 0.982 252 Q CA 1.940 57.742 55.803 -0.002 0.000 0.850 252 Q CB -0.459 28.303 28.738 0.040 0.000 0.901 252 Q HN 0.716 nan 8.270 nan 0.000 0.422 253 G N 0.605 109.394 108.800 -0.019 0.000 2.442 253 G HA2 -0.226 3.734 3.960 0.002 0.000 0.219 253 G HA3 -0.226 3.734 3.960 0.002 0.000 0.219 253 G C 1.253 176.115 174.900 -0.063 0.000 1.141 253 G CA 0.627 45.711 45.100 -0.027 0.000 0.763 253 G HN 0.236 nan 8.290 nan 0.000 0.554 254 L N 1.282 122.431 121.223 -0.123 0.000 2.023 254 L HA 0.176 4.517 4.340 0.002 0.000 0.205 254 L C 3.276 180.092 176.870 -0.090 0.000 1.073 254 L CA 1.629 56.375 54.840 -0.157 0.000 0.745 254 L CB -1.337 40.533 42.059 -0.316 0.000 0.900 254 L HN 0.282 nan 8.230 nan 0.000 0.435 255 A N -0.847 121.927 122.820 -0.077 0.000 2.024 255 A HA -0.219 4.102 4.320 0.002 0.000 0.220 255 A C 2.137 179.713 177.584 -0.012 0.000 1.164 255 A CA 1.692 53.713 52.037 -0.027 0.000 0.643 255 A CB -0.492 18.495 19.000 -0.023 0.000 0.806 255 A HN 0.568 nan 8.150 nan 0.000 0.451 256 E N -0.287 119.903 120.200 -0.016 0.000 2.285 256 E HA -0.060 4.290 4.350 0.002 0.000 0.194 256 E C -0.018 176.578 176.600 -0.006 0.000 0.997 256 E CA 0.104 56.501 56.400 -0.004 0.000 0.845 256 E CB 0.033 29.735 29.700 0.004 0.000 0.782 256 E HN 0.450 nan 8.360 nan 0.000 0.491 257 D N 1.444 121.836 120.400 -0.014 0.000 2.346 257 D HA -0.007 4.634 4.640 0.002 0.000 0.260 257 D C -1.511 174.788 176.300 -0.002 0.000 1.252 257 D CA -2.010 51.983 54.000 -0.011 0.000 0.895 257 D CB 1.161 41.949 40.800 -0.021 0.000 1.097 257 D HN -0.035 nan 8.370 nan 0.000 0.489 258 P HA -0.061 nan 4.420 nan 0.000 0.230 258 P C 0.412 177.719 177.300 0.012 0.000 1.158 258 P CA 0.501 63.602 63.100 0.002 0.000 0.769 258 P CB 0.578 32.275 31.700 -0.005 0.000 0.807 259 E N -0.215 119.991 120.200 0.010 0.000 2.476 259 E HA 0.155 4.506 4.350 0.002 0.000 0.191 259 E C 0.838 177.450 176.600 0.020 0.000 1.064 259 E CA 0.056 56.465 56.400 0.014 0.000 0.866 259 E CB 0.027 29.732 29.700 0.008 0.000 0.952 259 E HN 0.461 nan 8.360 nan 0.000 0.492 260 I N 2.596 123.181 120.570 0.026 0.000 2.954 260 I HA 0.117 4.288 4.170 0.002 0.000 0.312 260 I C -2.149 174.019 176.117 0.085 0.000 1.391 260 I CA -1.457 59.863 61.300 0.035 0.000 0.906 260 I CB 1.275 39.277 38.000 0.004 0.000 2.079 260 I HN -0.274 nan 8.210 nan 0.000 0.618 261 P HA 0.134 nan 4.420 nan 0.000 0.225 261 P C -0.364 177.139 177.300 0.339 0.000 1.768 261 P CA 0.268 63.501 63.100 0.222 0.000 0.943 261 P CB 0.209 32.004 31.700 0.159 0.000 1.936 262 V N 3.226 123.294 119.914 0.256 0.000 2.638 262 V HA 0.348 4.469 4.120 0.002 0.000 0.306 262 V C -2.188 173.926 176.094 0.034 0.000 1.052 262 V CA -2.406 59.922 62.300 0.047 0.000 0.885 262 V CB 2.647 34.465 31.823 -0.007 0.000 0.999 262 V HN 0.130 nan 8.190 nan 0.000 0.424 263 P HA 0.264 nan 4.420 nan 0.000 0.269 263 P C -0.822 176.544 177.300 0.110 0.000 1.209 263 P CA 0.159 63.243 63.100 -0.028 0.000 0.776 263 P CB 1.025 32.630 31.700 -0.158 0.000 0.876 264 I N 3.105 123.786 120.570 0.185 0.000 2.377 264 I HA 0.386 4.557 4.170 0.002 0.000 0.293 264 I C 0.685 176.980 176.117 0.297 0.000 0.987 264 I CA -0.738 60.657 61.300 0.159 0.000 1.185 264 I CB 1.570 39.615 38.000 0.076 0.000 1.341 264 I HN 0.218 nan 8.210 nan 0.000 0.455 265 M N 6.459 126.182 119.600 0.205 0.000 2.047 265 M HA 0.557 5.038 4.480 0.002 0.000 0.342 265 M C -0.536 175.858 176.300 0.157 0.000 1.058 265 M CA -0.525 54.877 55.300 0.170 0.000 0.991 265 M CB 0.971 33.454 32.600 -0.195 0.000 1.474 265 M HN 0.704 nan 8.290 nan 0.000 0.419 266 A N 4.634 127.564 122.820 0.184 0.000 2.354 266 A HA 0.239 4.560 4.320 0.002 0.000 0.281 266 A C -0.701 176.953 177.584 0.116 0.000 1.174 266 A CA -0.274 51.842 52.037 0.132 0.000 0.828 266 A CB -0.015 19.040 19.000 0.092 0.000 1.099 266 A HN 0.890 nan 8.150 nan 0.000 0.516 267 H N 5.030 124.109 119.070 0.015 0.000 2.467 267 H HA 0.309 4.866 4.556 0.002 0.000 0.331 267 H C -1.943 173.444 175.328 0.099 0.000 1.120 267 H CA -1.698 54.368 56.048 0.030 0.000 1.270 267 H CB 2.053 31.810 29.762 -0.009 0.000 1.466 267 H HN 0.442 nan 8.280 nan 0.000 0.504 268 P HA 0.048 nan 4.420 nan 0.000 0.253 268 P C -0.021 177.400 177.300 0.201 0.000 1.281 268 P CA -0.060 63.138 63.100 0.163 0.000 0.792 268 P CB -0.185 31.524 31.700 0.015 0.000 1.193 269 A N 0.504 123.549 122.820 0.376 0.000 2.587 269 A HA 0.146 4.467 4.320 0.002 0.000 0.235 269 A C 1.464 179.116 177.584 0.112 0.000 1.044 269 A CA 0.655 52.852 52.037 0.268 0.000 0.754 269 A CB -0.503 18.650 19.000 0.255 0.000 0.968 269 A HN 0.117 nan 8.150 nan 0.000 0.509 270 V N 0.907 120.811 119.914 -0.018 0.000 0.971 270 V HA -0.357 3.764 4.120 0.002 0.000 0.059 270 V C 2.241 177.983 176.094 -0.588 0.000 2.449 270 V CA 2.785 64.989 62.300 -0.160 0.000 3.363 270 V CB -2.576 29.223 31.823 -0.039 0.000 1.322 270 V HN 1.719 nan 8.190 nan 0.000 1.083 271 S N 0.948 116.273 115.700 -0.626 0.000 2.423 271 S HA -0.026 4.445 4.470 0.002 0.000 0.231 271 S C 1.922 176.079 174.600 -0.739 0.000 1.014 271 S CA 1.896 59.410 58.200 -1.142 0.000 0.965 271 S CB -0.367 62.248 63.200 -0.975 0.000 0.785 271 S HN 1.344 nan 8.310 nan 0.000 0.495 272 G N 1.404 109.985 108.800 -0.364 0.000 2.462 272 G HA2 0.017 3.978 3.960 0.002 0.000 0.220 272 G HA3 0.017 3.978 3.960 0.002 0.000 0.220 272 G C 1.581 176.406 174.900 -0.125 0.000 1.121 272 G CA 0.685 45.689 45.100 -0.159 0.000 0.758 272 G HN 0.823 nan 8.290 nan 0.000 0.559 273 A N 0.076 122.784 122.820 -0.186 0.000 2.121 273 A HA 0.255 4.576 4.320 0.002 0.000 0.218 273 A C 1.949 179.733 177.584 0.334 0.000 1.154 273 A CA 0.851 52.920 52.037 0.053 0.000 0.679 273 A CB -0.377 18.696 19.000 0.122 0.000 0.795 273 A HN 0.494 nan 8.150 nan 0.000 0.458 274 F N -1.269 118.658 119.950 -0.039 0.000 2.717 274 F HA 0.062 4.590 4.527 0.002 0.000 0.297 274 F C 2.328 178.147 175.800 0.032 0.000 1.113 274 F CA 0.542 58.566 58.000 0.040 0.000 1.319 274 F CB 0.336 39.315 39.000 -0.036 0.000 1.097 274 F HN 0.305 nan 8.300 nan 0.000 0.595 275 T N -4.639 109.914 114.554 -0.002 0.000 2.964 275 T HA 0.084 4.435 4.350 0.002 0.000 0.250 275 T C 1.690 176.270 174.700 -0.199 0.000 0.982 275 T CA 0.411 62.359 62.100 -0.254 0.000 0.959 275 T CB -0.062 68.342 68.868 -0.773 0.000 1.141 275 T HN -0.068 nan 8.240 nan 0.000 0.494 276 S N 2.135 117.830 115.700 -0.008 0.000 2.383 276 S HA 0.001 4.472 4.470 0.002 0.000 0.229 276 S C 1.273 175.926 174.600 0.087 0.000 1.030 276 S CA 0.919 59.187 58.200 0.113 0.000 1.002 276 S CB -0.435 62.819 63.200 0.089 0.000 0.829 276 S HN 0.680 nan 8.310 nan 0.000 0.467 277 S N 2.189 117.944 115.700 0.090 0.000 2.549 277 S HA 0.126 4.597 4.470 0.002 0.000 0.283 277 S C -1.491 173.091 174.600 -0.029 0.000 1.320 277 S CA -1.391 56.867 58.200 0.096 0.000 1.058 277 S CB 0.944 64.312 63.200 0.279 0.000 0.882 277 S HN 0.133 nan 8.310 nan 0.000 0.498 278 P HA 0.118 nan 4.420 nan 0.000 0.245 278 P C 0.349 177.287 177.300 -0.602 0.000 1.206 278 P CA 0.662 63.462 63.100 -0.499 0.000 0.781 278 P CB -0.042 31.215 31.700 -0.739 0.000 0.994 279 F N -2.492 117.433 119.950 -0.041 0.000 2.727 279 F HA 0.262 4.790 4.527 0.002 0.000 0.302 279 F C 0.920 176.469 175.800 -0.419 0.000 1.107 279 F CA -0.397 57.436 58.000 -0.278 0.000 1.277 279 F CB 0.076 38.792 39.000 -0.473 0.000 1.079 279 F HN -0.239 nan 8.300 nan 0.000 0.594 280 Y N -0.315 120.102 120.300 0.195 0.000 2.659 280 Y HA 0.687 5.238 4.550 0.002 0.000 0.333 280 Y C 0.949 176.941 175.900 0.153 0.000 1.064 280 Y CA -1.073 57.133 58.100 0.176 0.000 1.141 280 Y CB 0.563 39.114 38.460 0.152 0.000 1.316 280 Y HN 0.067 nan 8.280 nan 0.000 0.509 281 G N 0.329 109.372 108.800 0.406 0.000 2.539 281 G HA2 -0.249 3.712 3.960 0.002 0.000 0.256 281 G HA3 -0.249 3.712 3.960 0.002 0.000 0.256 281 G C -1.095 173.852 174.900 0.077 0.000 1.233 281 G CA -0.290 45.016 45.100 0.344 0.000 0.936 281 G HN 0.445 nan 8.290 nan 0.000 0.571 282 F N 1.135 121.122 119.950 0.063 0.000 2.541 282 F HA 0.704 5.232 4.527 0.002 0.000 0.331 282 F C 1.122 176.821 175.800 -0.168 0.000 1.057 282 F CA -0.128 57.810 58.000 -0.104 0.000 0.975 282 F CB 1.865 40.815 39.000 -0.082 0.000 1.246 282 F HN 0.802 nan 8.300 nan 0.000 0.484 283 S N -1.100 114.608 115.700 0.014 0.000 2.601 283 S HA 0.223 4.694 4.470 0.002 0.000 0.271 283 S C 0.541 175.078 174.600 -0.105 0.000 1.305 283 S CA -0.375 57.789 58.200 -0.059 0.000 1.022 283 S CB 0.644 63.819 63.200 -0.043 0.000 0.940 283 S HN 0.673 nan 8.310 nan 0.000 0.525 284 H N 1.864 120.904 119.070 -0.049 0.000 2.321 284 H HA 0.020 4.577 4.556 0.002 0.000 0.300 284 H C 2.418 177.679 175.328 -0.112 0.000 1.087 284 H CA 2.196 58.188 56.048 -0.092 0.000 1.319 284 H CB -0.661 29.031 29.762 -0.116 0.000 1.379 284 H HN 0.809 nan 8.280 nan 0.000 0.501 285 A N 0.908 123.734 122.820 0.011 0.000 1.908 285 A HA -0.165 4.156 4.320 0.002 0.000 0.218 285 A C 2.358 179.898 177.584 -0.072 0.000 1.181 285 A CA 1.511 53.518 52.037 -0.051 0.000 0.627 285 A CB -0.775 18.199 19.000 -0.044 0.000 0.818 285 A HN 0.429 nan 8.150 nan 0.000 0.445 286 L N -1.047 120.135 121.223 -0.068 0.000 2.072 286 L HA -0.051 4.290 4.340 0.002 0.000 0.205 286 L C 2.488 179.313 176.870 -0.074 0.000 1.079 286 L CA 1.250 56.040 54.840 -0.084 0.000 0.752 286 L CB -0.263 41.765 42.059 -0.051 0.000 0.906 286 L HN 0.448 nan 8.230 nan 0.000 0.436 287 L N -0.719 120.460 121.223 -0.073 0.000 2.022 287 L HA -0.176 4.165 4.340 0.002 0.000 0.204 287 L C 2.313 179.201 176.870 0.030 0.000 1.076 287 L CA 0.885 55.663 54.840 -0.102 0.000 0.749 287 L CB -0.230 41.654 42.059 -0.292 0.000 0.903 287 L HN 0.256 nan 8.230 nan 0.000 0.439 288 L N -0.586 120.643 121.223 0.010 0.000 2.465 288 L HA 0.000 4.341 4.340 0.002 0.000 0.224 288 L C 2.070 178.975 176.870 0.059 0.000 1.145 288 L CA 1.281 56.187 54.840 0.110 0.000 0.834 288 L CB -2.015 40.093 42.059 0.080 0.000 0.944 288 L HN 0.276 nan 8.230 nan 0.000 0.451 289 G N -0.476 108.312 108.800 -0.019 0.000 2.571 289 G HA2 -0.060 3.901 3.960 0.002 0.000 0.225 289 G HA3 -0.060 3.901 3.960 0.002 0.000 0.225 289 G C 1.524 176.367 174.900 -0.095 0.000 1.731 289 G CA 0.267 45.338 45.100 -0.048 0.000 0.858 289 G HN 0.140 nan 8.290 nan 0.000 0.611 290 K N -0.067 120.218 120.400 -0.192 0.000 2.026 290 K HA 0.058 4.379 4.320 0.002 0.000 0.208 290 K C 2.601 178.888 176.600 -0.523 0.000 1.048 290 K CA 1.071 57.095 56.287 -0.438 0.000 0.929 290 K CB -0.346 31.825 32.500 -0.548 0.000 0.713 290 K HN 0.280 nan 8.250 nan 0.000 0.439 291 L N 0.963 122.014 121.223 -0.288 0.000 2.046 291 L HA -0.204 4.137 4.340 0.002 0.000 0.208 291 L C 2.358 179.189 176.870 -0.065 0.000 1.077 291 L CA 0.973 55.717 54.840 -0.160 0.000 0.747 291 L CB -0.685 41.355 42.059 -0.032 0.000 0.896 291 L HN 0.287 nan 8.230 nan 0.000 0.432 292 N N 0.304 119.003 118.700 -0.002 0.000 2.043 292 N HA -0.220 4.521 4.740 0.002 0.000 0.193 292 N C 1.927 177.434 175.510 -0.006 0.000 1.037 292 N CA 1.383 54.453 53.050 0.032 0.000 0.851 292 N CB -0.266 38.277 38.487 0.093 0.000 1.027 292 N HN 0.246 nan 8.380 nan 0.000 0.422 293 R N -0.336 120.152 120.500 -0.019 0.000 2.080 293 R HA -0.159 4.182 4.340 0.002 0.000 0.236 293 R C 1.838 178.076 176.300 -0.102 0.000 1.137 293 R CA 1.349 57.439 56.100 -0.016 0.000 0.943 293 R CB -0.396 29.923 30.300 0.031 0.000 0.846 293 R HN 0.219 nan 8.270 nan 0.000 0.431 294 Y N 0.014 120.038 120.300 -0.461 0.000 2.256 294 Y HA -0.193 4.358 4.550 0.001 0.000 0.288 294 Y C 2.141 177.698 175.900 -0.573 0.000 1.155 294 Y CA 0.471 58.071 58.100 -0.834 0.000 1.203 294 Y CB -0.485 37.514 38.460 -0.769 0.000 0.980 294 Y HN 0.209 nan 8.280 nan 0.000 0.530 295 C N -0.771 118.448 119.300 -0.136 0.000 2.625 295 C HA 0.514 4.975 4.460 0.002 0.000 0.285 295 C C 1.902 176.856 174.990 -0.061 0.000 1.279 295 C CA 0.654 59.626 59.018 -0.077 0.000 1.698 295 C CB -0.811 26.924 27.740 -0.009 0.000 1.821 295 C HN 0.795 nan 8.230 nan 0.000 0.600 296 G N 0.235 108.986 108.800 -0.080 0.000 2.211 296 G HA2 -0.017 3.943 3.960 0.002 0.000 0.201 296 G HA3 -0.017 3.943 3.960 0.002 0.000 0.201 296 G C 0.196 175.108 174.900 0.020 0.000 0.997 296 G CA -0.025 45.057 45.100 -0.030 0.000 0.652 296 G HN 0.816 nan 8.290 nan 0.000 0.500 297 A N 0.737 123.576 122.820 0.033 0.000 2.491 297 A HA 0.515 4.836 4.320 0.002 0.000 0.261 297 A C 1.107 178.745 177.584 0.090 0.000 1.101 297 A CA 0.932 53.023 52.037 0.090 0.000 0.772 297 A CB 0.172 19.233 19.000 0.102 0.000 1.043 297 A HN 0.284 nan 8.150 nan 0.000 0.501 298 D N 1.256 121.731 120.400 0.125 0.000 2.213 298 D HA 0.090 4.731 4.640 0.002 0.000 0.205 298 D C -0.458 175.743 176.300 -0.165 0.000 0.961 298 D CA 1.354 55.337 54.000 -0.029 0.000 0.853 298 D CB 0.167 40.940 40.800 -0.045 0.000 0.967 298 D HN 0.557 nan 8.370 nan 0.000 0.496 299 F N -0.245 119.782 119.950 0.129 0.000 2.588 299 F HA 0.369 4.896 4.527 0.002 0.000 0.314 299 F C 0.040 175.909 175.800 0.115 0.000 1.069 299 F CA -1.058 57.025 58.000 0.139 0.000 0.931 299 F CB 2.231 41.268 39.000 0.060 0.000 1.260 299 F HN -0.436 nan 8.300 nan 0.000 0.465 300 S N 2.503 118.404 115.700 0.335 0.000 2.733 300 S HA 0.715 5.186 4.470 0.002 0.000 0.294 300 S C -1.306 173.448 174.600 0.256 0.000 1.149 300 S CA -0.417 57.947 58.200 0.274 0.000 1.034 300 S CB 0.350 63.715 63.200 0.275 0.000 1.015 300 S HN 0.489 nan 8.310 nan 0.000 0.486 301 L N 5.499 126.791 121.223 0.115 0.000 2.379 301 L HA 0.815 5.156 4.340 0.002 0.000 0.269 301 L C -0.337 176.560 176.870 0.045 0.000 1.084 301 L CA -0.068 54.720 54.840 -0.086 0.000 0.802 301 L CB 0.765 42.690 42.059 -0.224 0.000 1.175 301 L HN 0.721 nan 8.230 nan 0.000 0.448 302 F N -0.248 119.634 119.950 -0.112 0.000 2.725 302 F HA 0.586 5.114 4.527 0.001 0.000 0.309 302 F C -3.025 172.712 175.800 -0.107 0.000 1.132 302 F CA -2.470 55.474 58.000 -0.094 0.000 0.957 302 F CB 0.454 39.432 39.000 -0.037 0.000 1.286 302 F HN 0.181 nan 8.300 nan 0.000 0.440 303 P HA 0.177 nan 4.420 nan 0.000 0.267 303 P C -0.194 177.142 177.300 0.061 0.000 1.205 303 P CA 0.077 63.175 63.100 -0.003 0.000 0.765 303 P CB 1.064 32.768 31.700 0.006 0.000 0.828 304 S N 4.514 120.192 115.700 -0.037 0.000 2.608 304 S HA 0.221 4.692 4.470 0.002 0.000 0.261 304 S C -1.673 172.926 174.600 -0.002 0.000 1.314 304 S CA -0.742 57.490 58.200 0.054 0.000 0.992 304 S CB -0.129 63.122 63.200 0.085 0.000 0.935 304 S HN 0.251 nan 8.310 nan 0.000 0.564 305 P HA 0.141 nan 4.420 nan 0.000 0.236 305 P C 0.032 176.942 177.300 -0.649 0.000 1.177 305 P CA 0.767 63.580 63.100 -0.480 0.000 0.773 305 P CB -0.172 31.079 31.700 -0.747 0.000 0.878 306 Y N -1.358 118.973 120.300 0.053 0.000 2.458 306 Y HA 0.360 4.911 4.550 0.002 0.000 0.254 306 Y C 1.822 177.729 175.900 0.013 0.000 1.120 306 Y CA -0.288 57.833 58.100 0.034 0.000 1.282 306 Y CB -0.412 38.074 38.460 0.044 0.000 1.109 306 Y HN -0.141 nan 8.280 nan 0.000 0.526 307 G N 0.053 108.898 108.800 0.074 0.000 2.543 307 G HA2 0.264 4.225 3.960 0.002 0.000 0.290 307 G HA3 0.264 4.225 3.960 0.002 0.000 0.290 307 G C 1.006 175.919 174.900 0.022 0.000 1.310 307 G CA 0.100 45.215 45.100 0.024 0.000 1.025 307 G HN 0.226 nan 8.290 nan 0.000 0.502 308 S N -1.228 114.486 115.700 0.023 0.000 2.359 308 S HA -0.171 4.300 4.470 0.002 0.000 0.222 308 S C 1.152 175.761 174.600 0.015 0.000 1.038 308 S CA 1.315 59.535 58.200 0.033 0.000 1.051 308 S CB -0.674 62.550 63.200 0.041 0.000 0.944 308 S HN 0.401 nan 8.310 nan 0.000 0.433 309 V N 2.915 122.829 119.914 0.001 0.000 2.370 309 V HA 0.672 4.793 4.120 0.002 0.000 0.257 309 V C 0.543 176.627 176.094 -0.018 0.000 1.064 309 V CA -0.125 62.172 62.300 -0.004 0.000 0.975 309 V CB -0.512 31.308 31.823 -0.005 0.000 1.067 309 V HN 0.727 nan 8.190 nan 0.000 0.485 310 A N 5.599 128.404 122.820 -0.025 0.000 2.309 310 A HA 0.971 5.292 4.320 0.002 0.000 0.317 310 A C -0.831 176.712 177.584 -0.069 0.000 1.134 310 A CA -0.755 51.252 52.037 -0.050 0.000 0.866 310 A CB 1.628 20.588 19.000 -0.066 0.000 1.329 310 A HN 0.767 nan 8.150 nan 0.000 0.477 311 L N 0.399 121.562 121.223 -0.099 0.000 2.431 311 L HA 0.522 4.862 4.340 0.002 0.000 0.266 311 L C -2.706 174.062 176.870 -0.170 0.000 0.978 311 L CA -2.275 52.467 54.840 -0.162 0.000 0.822 311 L CB 2.592 44.570 42.059 -0.135 0.000 1.310 311 L HN 0.400 nan 8.230 nan 0.000 0.409 312 P HA 0.041 nan 4.420 nan 0.000 0.261 312 P C 0.066 177.280 177.300 -0.143 0.000 1.173 312 P CA 0.256 63.267 63.100 -0.148 0.000 0.760 312 P CB 0.597 32.219 31.700 -0.129 0.000 0.783 313 R N 4.343 124.757 120.500 -0.144 0.000 2.134 313 R HA -0.286 4.055 4.340 0.002 0.000 0.248 313 R C 1.904 178.148 176.300 -0.094 0.000 1.143 313 R CA 2.337 58.356 56.100 -0.135 0.000 0.957 313 R CB -0.854 29.367 30.300 -0.132 0.000 0.867 313 R HN 0.557 nan 8.270 nan 0.000 0.441 314 A N 0.898 123.669 122.820 -0.083 0.000 1.908 314 A HA -0.219 4.102 4.320 0.002 0.000 0.218 314 A C 1.697 179.243 177.584 -0.064 0.000 1.181 314 A CA 2.027 54.026 52.037 -0.064 0.000 0.627 314 A CB -0.531 18.439 19.000 -0.051 0.000 0.818 314 A HN 0.496 nan 8.150 nan 0.000 0.445 315 D N -0.087 120.258 120.400 -0.092 0.000 2.123 315 D HA 0.014 4.655 4.640 0.002 0.000 0.200 315 D C 2.296 178.506 176.300 -0.150 0.000 0.976 315 D CA 1.277 55.210 54.000 -0.112 0.000 0.831 315 D CB -0.431 40.253 40.800 -0.194 0.000 0.974 315 D HN 0.435 nan 8.370 nan 0.000 0.469 316 A N 1.561 124.309 122.820 -0.120 0.000 1.865 316 A HA -0.165 4.156 4.320 0.002 0.000 0.217 316 A C 2.436 180.069 177.584 0.081 0.000 1.191 316 A CA 1.097 53.110 52.037 -0.040 0.000 0.623 316 A CB -0.936 18.226 19.000 0.271 0.000 0.826 316 A HN 0.168 nan 8.150 nan 0.000 0.444 317 L N -0.890 120.373 121.223 0.068 0.000 2.046 317 L HA -0.210 4.130 4.340 0.002 0.000 0.208 317 L C 3.109 180.028 176.870 0.080 0.000 1.077 317 L CA 1.103 55.977 54.840 0.057 0.000 0.747 317 L CB -0.666 41.352 42.059 -0.068 0.000 0.896 317 L HN 0.455 nan 8.230 nan 0.000 0.432 318 A N 0.399 123.221 122.820 0.004 0.000 1.940 318 A HA -0.185 4.136 4.320 0.002 0.000 0.219 318 A C 2.216 179.787 177.584 -0.023 0.000 1.176 318 A CA 1.544 53.578 52.037 -0.005 0.000 0.631 318 A CB -0.649 18.336 19.000 -0.025 0.000 0.814 318 A HN 0.377 nan 8.150 nan 0.000 0.446 319 I N -1.521 118.985 120.570 -0.107 0.000 2.179 319 I HA -0.269 3.902 4.170 0.002 0.000 0.242 319 I C 2.520 178.617 176.117 -0.033 0.000 1.088 319 I CA 1.911 63.099 61.300 -0.186 0.000 1.357 319 I CB -0.607 37.031 38.000 -0.603 0.000 1.051 319 I HN 0.549 nan 8.210 nan 0.000 0.409 320 H N 1.006 120.088 119.070 0.020 0.000 2.352 320 H HA -0.237 4.320 4.556 0.002 0.000 0.299 320 H C 2.192 177.599 175.328 0.131 0.000 1.097 320 H CA 2.226 58.392 56.048 0.197 0.000 1.311 320 H CB -0.001 30.012 29.762 0.419 0.000 1.377 320 H HN 0.334 nan 8.280 nan 0.000 0.504 321 E N -0.156 120.117 120.200 0.121 0.000 2.058 321 E HA -0.208 4.142 4.350 0.002 0.000 0.194 321 E C 1.906 178.506 176.600 0.000 0.000 0.997 321 E CA 1.400 57.833 56.400 0.054 0.000 0.801 321 E CB 0.084 29.827 29.700 0.072 0.000 0.746 321 E HN 0.519 nan 8.360 nan 0.000 0.450 322 E N 0.165 120.360 120.200 -0.007 0.000 2.110 322 E HA -0.169 4.182 4.350 0.002 0.000 0.193 322 E C 2.262 178.855 176.600 -0.011 0.000 0.988 322 E CA 0.948 57.338 56.400 -0.018 0.000 0.804 322 E CB -0.585 29.081 29.700 -0.058 0.000 0.745 322 E HN 0.404 nan 8.360 nan 0.000 0.458 323 C N 0.133 119.413 119.300 -0.033 0.000 2.425 323 C HA -0.034 4.427 4.460 0.002 0.000 0.277 323 C C 2.746 177.703 174.990 -0.055 0.000 1.280 323 C CA 0.444 59.446 59.018 -0.026 0.000 1.744 323 C CB -0.595 27.139 27.740 -0.010 0.000 1.989 323 C HN 0.167 nan 8.230 nan 0.000 0.491 324 V N -0.176 119.662 119.914 -0.125 0.000 3.431 324 V HA 0.112 4.233 4.120 0.002 0.000 0.253 324 V C 1.233 177.314 176.094 -0.022 0.000 1.184 324 V CA 0.153 62.386 62.300 -0.111 0.000 1.104 324 V CB -0.358 31.320 31.823 -0.241 0.000 0.799 324 V HN 0.453 nan 8.190 nan 0.000 0.462 325 R N 2.055 122.561 120.500 0.010 0.000 2.583 325 R HA -0.073 4.268 4.340 0.002 0.000 0.274 325 R C 0.498 176.831 176.300 0.056 0.000 0.998 325 R CA 0.162 56.288 56.100 0.044 0.000 1.081 325 R CB 0.190 30.530 30.300 0.067 0.000 0.940 325 R HN 0.475 nan 8.270 nan 0.000 0.413 326 E N 2.689 122.914 120.200 0.042 0.000 2.465 326 E HA -0.133 4.218 4.350 0.002 0.000 0.260 326 E C -0.773 175.850 176.600 0.039 0.000 0.980 326 E CA 0.553 56.970 56.400 0.027 0.000 0.927 326 E CB 0.544 30.252 29.700 0.013 0.000 0.934 326 E HN 0.494 nan 8.360 nan 0.000 0.459 327 D N 1.677 122.087 120.400 0.017 0.000 2.825 327 D HA 0.287 4.928 4.640 0.002 0.000 0.327 327 D C -0.360 175.837 176.300 -0.172 0.000 1.277 327 D CA 0.037 54.028 54.000 -0.015 0.000 0.950 327 D CB 1.031 41.912 40.800 0.135 0.000 1.438 327 D HN 0.355 nan 8.370 nan 0.000 0.526 328 A N -0.265 122.287 122.820 -0.447 0.000 2.206 328 A HA 0.227 4.548 4.320 0.002 0.000 0.211 328 A C 0.241 177.374 177.584 -0.753 0.000 1.158 328 A CA 0.731 52.362 52.037 -0.677 0.000 0.761 328 A CB -0.428 18.001 19.000 -0.952 0.000 0.801 328 A HN 0.267 nan 8.150 nan 0.000 0.473 329 F N -1.000 118.876 119.950 -0.124 0.000 2.575 329 F HA 0.414 4.942 4.527 0.001 0.000 0.330 329 F C 0.396 176.158 175.800 -0.063 0.000 1.056 329 F CA -1.474 56.463 58.000 -0.105 0.000 0.964 329 F CB 0.584 39.505 39.000 -0.131 0.000 1.258 329 F HN -0.147 nan 8.300 nan 0.000 0.484 330 N N 0.577 119.370 118.700 0.156 0.000 2.371 330 N HA 0.087 4.828 4.740 0.002 0.000 0.243 330 N C -0.702 174.849 175.510 0.069 0.000 1.287 330 N CA -0.174 52.918 53.050 0.069 0.000 0.911 330 N CB 0.349 38.865 38.487 0.049 0.000 1.142 330 N HN 0.600 nan 8.380 nan 0.000 0.451 331 Q N 0.028 119.834 119.800 0.010 0.000 2.259 331 Q HA 0.270 4.611 4.340 0.002 0.000 0.249 331 Q C -0.324 175.636 176.000 -0.066 0.000 0.914 331 Q CA -0.091 55.698 55.803 -0.024 0.000 0.904 331 Q CB 0.788 29.480 28.738 -0.075 0.000 1.213 331 Q HN 0.401 nan 8.270 nan 0.000 0.428 332 T N 2.029 116.564 114.554 -0.033 0.000 2.856 332 T HA 0.244 4.595 4.350 0.002 0.000 0.292 332 T C -0.502 174.209 174.700 0.018 0.000 0.980 332 T CA -0.357 61.737 62.100 -0.008 0.000 1.091 332 T CB 0.261 69.161 68.868 0.055 0.000 0.936 332 T HN 0.334 nan 8.240 nan 0.000 0.503 333 F N 2.827 122.726 119.950 -0.085 0.000 2.434 333 F HA 0.416 4.943 4.527 0.001 0.000 0.358 333 F C 1.029 176.905 175.800 0.127 0.000 1.136 333 F CA -1.123 56.862 58.000 -0.025 0.000 1.157 333 F CB 0.251 39.133 39.000 -0.197 0.000 1.167 333 F HN 0.608 nan 8.300 nan 0.000 0.539 334 A N 4.664 127.784 122.820 0.500 0.000 2.477 334 A HA 0.441 4.762 4.320 0.002 0.000 0.246 334 A C -0.474 177.259 177.584 0.249 0.000 1.078 334 A CA -0.331 52.003 52.037 0.495 0.000 0.770 334 A CB 0.396 19.817 19.000 0.701 0.000 1.011 334 A HN 0.556 nan 8.150 nan 0.000 0.494 335 V N 5.732 125.618 119.914 -0.046 0.000 2.383 335 V HA 0.247 4.368 4.120 0.002 0.000 0.264 335 V C -2.386 173.184 176.094 -0.873 0.000 1.001 335 V CA -1.309 60.782 62.300 -0.349 0.000 0.828 335 V CB 1.015 32.724 31.823 -0.190 0.000 1.069 335 V HN 0.827 nan 8.190 nan 0.000 0.451 336 P HA 0.246 nan 4.420 nan 0.000 0.268 336 P C 0.178 177.145 177.300 -0.554 0.000 1.204 336 P CA 0.381 62.847 63.100 -1.057 0.000 0.768 336 P CB 1.853 33.068 31.700 -0.809 0.000 0.842 337 S N 1.743 117.182 115.700 -0.435 0.000 3.608 337 S HA 0.231 4.702 4.470 0.002 0.000 0.234 337 S C 0.730 175.210 174.600 -0.201 0.000 1.077 337 S CA 0.185 58.211 58.200 -0.291 0.000 0.827 337 S CB -0.773 62.258 63.200 -0.281 0.000 0.964 337 S HN 0.655 nan 8.310 nan 0.000 0.547 338 A N 2.100 124.826 122.820 -0.156 0.000 2.589 338 A HA 0.371 4.692 4.320 0.002 0.000 0.259 338 A C 1.276 178.779 177.584 -0.134 0.000 1.000 338 A CA 0.810 52.780 52.037 -0.111 0.000 0.847 338 A CB -1.393 17.567 19.000 -0.068 0.000 0.885 338 A HN 1.549 nan 8.150 nan 0.000 0.508 339 G N 2.585 111.286 108.800 -0.165 0.000 2.266 339 G HA2 -0.195 3.766 3.960 0.002 0.000 0.269 339 G HA3 -0.195 3.766 3.960 0.002 0.000 0.269 339 G C -0.027 174.585 174.900 -0.479 0.000 0.863 339 G CA 0.756 45.689 45.100 -0.278 0.000 1.268 339 G HN 0.914 nan 8.290 nan 0.000 0.426 340 I N 1.819 122.090 120.570 -0.498 0.000 2.498 340 I HA 0.504 4.675 4.170 0.002 0.000 0.301 340 I C 0.411 176.163 176.117 -0.608 0.000 0.984 340 I CA -0.971 60.076 61.300 -0.422 0.000 1.204 340 I CB 1.383 39.295 38.000 -0.148 0.000 1.362 340 I HN 0.282 nan 8.210 nan 0.000 0.471 341 H N 4.052 123.127 119.070 0.008 0.000 2.907 341 H HA 0.290 4.847 4.556 0.001 0.000 0.361 341 H C -2.068 173.168 175.328 -0.154 0.000 1.194 341 H CA -2.063 53.934 56.048 -0.086 0.000 1.152 341 H CB 1.286 30.854 29.762 -0.323 0.000 1.867 341 H HN 0.215 nan 8.280 nan 0.000 0.561 342 P HA -0.138 nan 4.420 nan 0.000 0.216 342 P C 1.516 178.702 177.300 -0.190 0.000 1.150 342 P CA 1.969 64.709 63.100 -0.601 0.000 0.843 342 P CB -0.078 31.249 31.700 -0.622 0.000 0.787 343 G N -0.976 107.784 108.800 -0.066 0.000 2.448 343 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 343 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 343 G C 1.307 176.183 174.900 -0.040 0.000 1.127 343 G CA 0.641 45.726 45.100 -0.026 0.000 0.766 343 G HN 0.259 nan 8.290 nan 0.000 0.552 344 M N 0.166 119.747 119.600 -0.031 0.000 2.506 344 M HA 0.083 4.564 4.480 0.002 0.000 0.260 344 M C 2.424 178.680 176.300 -0.073 0.000 1.104 344 M CA 0.039 55.284 55.300 -0.091 0.000 1.112 344 M CB 0.156 32.732 32.600 -0.041 0.000 1.401 344 M HN 0.056 nan 8.290 nan 0.000 0.473 345 V N 1.300 121.214 119.914 0.000 0.000 2.250 345 V HA -0.224 3.897 4.120 0.002 0.000 0.250 345 V C -0.519 175.592 176.094 0.028 0.000 1.060 345 V CA 2.221 64.556 62.300 0.060 0.000 1.030 345 V CB -1.955 29.907 31.823 0.065 0.000 0.643 345 V HN 0.296 nan 8.190 nan 0.000 0.445 346 P HA -0.154 nan 4.420 nan 0.000 0.216 346 P C 1.920 179.182 177.300 -0.063 0.000 1.153 346 P CA 1.503 64.586 63.100 -0.027 0.000 0.858 346 P CB -0.090 31.585 31.700 -0.040 0.000 0.789 347 L N -1.704 119.426 121.223 -0.154 0.000 2.046 347 L HA -0.169 4.172 4.340 0.002 0.000 0.208 347 L C 2.512 179.295 176.870 -0.144 0.000 1.077 347 L CA 1.361 56.046 54.840 -0.258 0.000 0.747 347 L CB -1.088 40.564 42.059 -0.679 0.000 0.896 347 L HN -0.029 nan 8.230 nan 0.000 0.432 348 L N -0.862 120.336 121.223 -0.042 0.000 2.046 348 L HA -0.236 4.105 4.340 0.002 0.000 0.208 348 L C 2.682 179.631 176.870 0.131 0.000 1.077 348 L CA 1.439 56.396 54.840 0.195 0.000 0.747 348 L CB -0.341 41.890 42.059 0.286 0.000 0.896 348 L HN 0.319 nan 8.230 nan 0.000 0.432 349 M N -1.181 118.491 119.600 0.120 0.000 2.319 349 M HA -0.168 4.313 4.480 0.002 0.000 0.265 349 M C 2.402 178.711 176.300 0.015 0.000 1.068 349 M CA 1.259 56.636 55.300 0.129 0.000 1.118 349 M CB -0.354 32.332 32.600 0.143 0.000 1.395 349 M HN 0.196 nan 8.290 nan 0.000 0.435 350 R N 0.733 121.211 120.500 -0.036 0.000 2.066 350 R HA -0.148 4.193 4.340 0.002 0.000 0.232 350 R C 1.273 177.477 176.300 -0.160 0.000 1.131 350 R CA 1.836 57.894 56.100 -0.070 0.000 0.955 350 R CB -0.035 30.225 30.300 -0.066 0.000 0.851 350 R HN 0.261 nan 8.270 nan 0.000 0.432 351 D N -0.337 119.894 120.400 -0.281 0.000 2.103 351 D HA -0.108 4.532 4.640 0.002 0.000 0.199 351 D C 1.244 177.018 176.300 -0.877 0.000 0.978 351 D CA 1.327 54.954 54.000 -0.621 0.000 0.829 351 D CB -0.076 40.159 40.800 -0.941 0.000 0.981 351 D HN 0.299 nan 8.370 nan 0.000 0.464 352 F N -0.157 119.566 119.950 -0.378 0.000 2.678 352 F HA 0.377 4.905 4.527 0.001 0.000 0.305 352 F C 1.735 177.313 175.800 -0.370 0.000 1.090 352 F CA -0.001 57.592 58.000 -0.678 0.000 1.272 352 F CB 0.218 38.577 39.000 -1.069 0.000 1.060 352 F HN -0.023 nan 8.300 nan 0.000 0.576 353 G N 1.624 110.415 108.800 -0.015 0.000 2.578 353 G HA2 -0.330 3.631 3.960 0.002 0.000 0.275 353 G HA3 -0.330 3.631 3.960 0.002 0.000 0.275 353 G C 0.958 176.049 174.900 0.318 0.000 1.271 353 G CA 0.283 45.468 45.100 0.141 0.000 0.941 353 G HN 0.225 nan 8.290 nan 0.000 0.564 354 I N 0.595 121.338 120.570 0.288 0.000 2.584 354 I HA 0.032 4.203 4.170 0.002 0.000 0.255 354 I C 0.650 176.993 176.117 0.377 0.000 1.145 354 I CA 0.788 62.264 61.300 0.294 0.000 1.462 354 I CB -0.178 37.948 38.000 0.211 0.000 1.102 354 I HN 0.220 nan 8.210 nan 0.000 0.433 355 D N 2.164 122.826 120.400 0.436 0.000 2.631 355 D HA 0.159 4.800 4.640 0.002 0.000 0.227 355 D C -0.261 176.517 176.300 0.796 0.000 1.146 355 D CA 0.381 54.685 54.000 0.507 0.000 1.009 355 D CB -0.196 40.760 40.800 0.260 0.000 1.057 355 D HN 0.398 nan 8.370 nan 0.000 0.509 356 H N -0.859 118.565 119.070 0.591 0.000 3.003 356 H HA 0.420 4.976 4.556 0.001 0.000 0.327 356 H C -1.441 173.902 175.328 0.025 0.000 1.353 356 H CA -0.819 55.465 56.048 0.394 0.000 1.142 356 H CB 0.440 30.337 29.762 0.226 0.000 1.864 356 H HN -0.087 nan 8.280 nan 0.000 0.529 357 I N 2.202 122.572 120.570 -0.334 0.000 2.441 357 I HA 0.314 4.485 4.170 0.002 0.000 0.295 357 I C 0.072 175.952 176.117 -0.395 0.000 0.994 357 I CA -0.984 60.003 61.300 -0.521 0.000 1.144 357 I CB 1.999 39.695 38.000 -0.506 0.000 1.314 357 I HN 0.362 nan 8.210 nan 0.000 0.445 358 I N 5.280 125.612 120.570 -0.398 0.000 2.291 358 I HA 0.131 4.302 4.170 0.002 0.000 0.290 358 I C 0.214 176.122 176.117 -0.349 0.000 1.050 358 I CA -0.212 60.926 61.300 -0.271 0.000 1.245 358 I CB 0.464 38.363 38.000 -0.168 0.000 1.405 358 I HN 0.480 nan 8.210 nan 0.000 0.478 359 N N 5.996 124.498 118.700 -0.331 0.000 2.663 359 N HA 0.201 4.941 4.740 0.002 0.000 0.250 359 N C 0.724 176.012 175.510 -0.370 0.000 1.129 359 N CA -0.141 52.703 53.050 -0.344 0.000 0.995 359 N CB 1.087 39.392 38.487 -0.303 0.000 1.324 359 N HN 0.684 nan 8.380 nan 0.000 0.512 360 A N 2.469 124.972 122.820 -0.528 0.000 2.250 360 A HA 0.254 4.575 4.320 0.002 0.000 0.208 360 A C 1.637 179.008 177.584 -0.355 0.000 1.254 360 A CA 0.454 52.110 52.037 -0.635 0.000 0.858 360 A CB -1.136 17.033 19.000 -1.385 0.000 0.820 360 A HN 0.772 nan 8.150 nan 0.000 0.484 361 G N 0.164 108.803 108.800 -0.269 0.000 2.674 361 G HA2 -0.299 3.662 3.960 0.002 0.000 0.375 361 G HA3 -0.299 3.662 3.960 0.002 0.000 0.375 361 G C 1.267 176.129 174.900 -0.064 0.000 1.175 361 G CA 0.808 45.814 45.100 -0.156 0.000 0.925 361 G HN 1.370 nan 8.290 nan 0.000 0.606 362 G N 0.342 109.146 108.800 0.007 0.000 3.189 362 G HA2 0.444 4.405 3.960 0.002 0.000 0.225 362 G HA3 0.444 4.405 3.960 0.002 0.000 0.225 362 G C 1.331 176.314 174.900 0.138 0.000 1.159 362 G CA 1.003 46.191 45.100 0.148 0.000 0.763 362 G HN 1.431 nan 8.290 nan 0.000 0.549 363 G N 0.383 109.210 108.800 0.045 0.000 2.740 363 G HA2 0.072 4.033 3.960 0.002 0.000 0.208 363 G HA3 0.072 4.033 3.960 0.002 0.000 0.208 363 G C 1.379 176.476 174.900 0.328 0.000 1.148 363 G CA 1.384 46.577 45.100 0.156 0.000 0.795 363 G HN 0.746 nan 8.290 nan 0.000 0.526 364 V N -3.977 116.035 119.914 0.164 0.000 3.359 364 V HA 0.242 4.363 4.120 0.002 0.000 0.245 364 V C 1.911 178.028 176.094 0.039 0.000 1.247 364 V CA 0.572 62.931 62.300 0.098 0.000 1.145 364 V CB -0.376 31.359 31.823 -0.146 0.000 0.906 364 V HN 0.271 nan 8.190 nan 0.000 0.464 365 H N 1.644 120.794 119.070 0.134 0.000 2.428 365 H HA 0.176 4.733 4.556 0.002 0.000 0.296 365 H C 2.149 177.586 175.328 0.181 0.000 1.062 365 H CA 1.594 57.717 56.048 0.125 0.000 1.350 365 H CB -0.172 29.640 29.762 0.084 0.000 1.403 365 H HN 0.595 nan 8.280 nan 0.000 0.533 366 G N 0.402 109.415 108.800 0.355 0.000 3.210 366 G HA2 -0.093 3.868 3.960 0.002 0.000 0.220 366 G HA3 -0.093 3.868 3.960 0.002 0.000 0.220 366 G C 0.388 175.499 174.900 0.353 0.000 1.200 366 G CA -0.218 45.093 45.100 0.352 0.000 0.834 366 G HN 0.333 nan 8.290 nan 0.000 0.524 367 H N 0.792 119.996 119.070 0.224 0.000 2.525 367 H HA 0.206 4.763 4.556 0.001 0.000 0.339 367 H C -1.571 173.812 175.328 0.093 0.000 1.109 367 H CA -1.675 54.476 56.048 0.172 0.000 1.352 367 H CB 2.214 32.063 29.762 0.145 0.000 1.461 367 H HN -0.102 nan 8.280 nan 0.000 0.533 368 P HA -0.153 nan 4.420 nan 0.000 0.216 368 P C 0.378 177.747 177.300 0.114 0.000 1.154 368 P CA 1.369 64.395 63.100 -0.124 0.000 0.865 368 P CB 0.347 31.880 31.700 -0.278 0.000 0.789 369 N N -0.441 118.512 118.700 0.421 0.000 2.378 369 N HA 0.215 4.956 4.740 0.002 0.000 0.243 369 N C 0.803 176.433 175.510 0.200 0.000 1.137 369 N CA 0.671 53.888 53.050 0.279 0.000 0.862 369 N CB 0.001 38.630 38.487 0.237 0.000 1.116 369 N HN 0.097 nan 8.380 nan 0.000 0.499 370 G N 0.660 109.593 108.800 0.222 0.000 2.855 370 G HA2 -0.267 3.694 3.960 0.002 0.000 0.352 370 G HA3 -0.267 3.694 3.960 0.002 0.000 0.352 370 G C 0.945 175.881 174.900 0.060 0.000 1.415 370 G CA -0.244 44.938 45.100 0.137 0.000 0.871 370 G HN 0.323 nan 8.290 nan 0.000 0.543 371 A N -0.888 121.936 122.820 0.007 0.000 1.986 371 A HA -0.126 4.195 4.320 0.002 0.000 0.220 371 A C 2.353 179.841 177.584 -0.159 0.000 1.171 371 A CA 2.642 54.579 52.037 -0.166 0.000 0.640 371 A CB -0.426 18.398 19.000 -0.294 0.000 0.811 371 A HN 1.005 nan 8.150 nan 0.000 0.451 372 Q N -0.893 118.845 119.800 -0.104 0.000 2.079 372 Q HA -0.092 4.249 4.340 0.002 0.000 0.200 372 Q C 2.118 178.008 176.000 -0.183 0.000 0.974 372 Q CA 1.396 57.130 55.803 -0.114 0.000 0.840 372 Q CB -0.439 28.259 28.738 -0.067 0.000 0.898 372 Q HN 0.609 nan 8.270 nan 0.000 0.430 373 G N -0.266 108.381 108.800 -0.255 0.000 2.404 373 G HA2 -0.217 3.744 3.960 0.002 0.000 0.215 373 G HA3 -0.217 3.744 3.960 0.002 0.000 0.215 373 G C 1.302 175.651 174.900 -0.919 0.000 1.174 373 G CA 0.682 45.450 45.100 -0.552 0.000 0.780 373 G HN 0.521 nan 8.290 nan 0.000 0.537 374 G N 0.849 109.188 108.800 -0.768 0.000 2.440 374 G HA2 0.020 3.980 3.960 0.002 0.000 0.218 374 G HA3 0.020 3.980 3.960 0.002 0.000 0.218 374 G C 1.785 176.702 174.900 0.028 0.000 1.154 374 G CA 1.410 46.362 45.100 -0.247 0.000 0.767 374 G HN 0.598 nan 8.290 nan 0.000 0.552 375 G N 0.241 109.003 108.800 -0.064 0.000 2.422 375 G HA2 -0.155 3.806 3.960 0.002 0.000 0.218 375 G HA3 -0.155 3.806 3.960 0.002 0.000 0.218 375 G C 1.918 176.816 174.900 -0.004 0.000 1.146 375 G CA 0.996 46.084 45.100 -0.020 0.000 0.769 375 G HN 0.398 nan 8.290 nan 0.000 0.547 376 R N 0.665 121.111 120.500 -0.090 0.000 2.081 376 R HA 0.087 4.428 4.340 0.002 0.000 0.235 376 R C 2.943 179.214 176.300 -0.048 0.000 1.131 376 R CA 1.534 57.584 56.100 -0.084 0.000 0.960 376 R CB -0.624 29.608 30.300 -0.114 0.000 0.856 376 R HN 0.281 nan 8.270 nan 0.000 0.436 377 A N -0.567 122.211 122.820 -0.069 0.000 1.908 377 A HA -0.175 4.145 4.320 0.002 0.000 0.218 377 A C 2.054 179.572 177.584 -0.110 0.000 1.181 377 A CA 1.489 53.483 52.037 -0.071 0.000 0.627 377 A CB -0.753 18.217 19.000 -0.050 0.000 0.818 377 A HN 0.340 nan 8.150 nan 0.000 0.445 378 F N -0.397 119.523 119.950 -0.049 0.000 2.113 378 F HA -0.100 4.428 4.527 0.002 0.000 0.297 378 F C 2.642 178.409 175.800 -0.055 0.000 1.103 378 F CA 1.405 59.376 58.000 -0.048 0.000 1.248 378 F CB -0.146 38.809 39.000 -0.075 0.000 0.999 378 F HN 0.043 nan 8.300 nan 0.000 0.475 379 R N 0.418 120.986 120.500 0.113 0.000 2.105 379 R HA -0.119 4.222 4.340 0.002 0.000 0.239 379 R C 2.310 178.617 176.300 0.012 0.000 1.135 379 R CA 1.214 57.332 56.100 0.030 0.000 0.967 379 R CB -1.422 28.858 30.300 -0.034 0.000 0.861 379 R HN 0.329 nan 8.270 nan 0.000 0.442 380 A N 1.138 123.956 122.820 -0.003 0.000 1.877 380 A HA -0.133 4.188 4.320 0.002 0.000 0.216 380 A C 2.245 179.823 177.584 -0.009 0.000 1.186 380 A CA 1.345 53.374 52.037 -0.012 0.000 0.620 380 A CB -0.544 18.443 19.000 -0.022 0.000 0.822 380 A HN 0.310 nan 8.150 nan 0.000 0.443 381 I N -0.125 120.433 120.570 -0.020 0.000 2.439 381 I HA -0.159 4.012 4.170 0.002 0.000 0.251 381 I C 2.224 178.348 176.117 0.013 0.000 1.139 381 I CA 1.465 62.754 61.300 -0.018 0.000 1.438 381 I CB -0.060 37.906 38.000 -0.058 0.000 1.085 381 I HN 0.501 nan 8.210 nan 0.000 0.427 382 I N -0.472 120.121 120.570 0.038 0.000 2.493 382 I HA -0.227 3.944 4.170 0.002 0.000 0.254 382 I C 1.708 177.850 176.117 0.043 0.000 1.160 382 I CA 1.710 63.044 61.300 0.056 0.000 1.445 382 I CB -0.656 37.387 38.000 0.071 0.000 1.086 382 I HN 0.082 nan 8.210 nan 0.000 0.433 383 D N 1.429 121.847 120.400 0.029 0.000 2.123 383 D HA -0.026 4.615 4.640 0.002 0.000 0.200 383 D C 2.357 178.670 176.300 0.022 0.000 0.976 383 D CA 1.665 55.680 54.000 0.025 0.000 0.831 383 D CB -0.208 40.601 40.800 0.015 0.000 0.974 383 D HN 0.521 nan 8.370 nan 0.000 0.469 384 A N 0.532 123.361 122.820 0.014 0.000 1.940 384 A HA -0.151 4.170 4.320 0.002 0.000 0.219 384 A C 2.495 180.089 177.584 0.016 0.000 1.176 384 A CA 1.291 53.334 52.037 0.010 0.000 0.631 384 A CB -0.707 18.294 19.000 0.002 0.000 0.814 384 A HN 0.150 nan 8.150 nan 0.000 0.446 385 V N -0.067 119.860 119.914 0.022 0.000 2.307 385 V HA -0.239 3.882 4.120 0.002 0.000 0.245 385 V C 2.558 178.673 176.094 0.035 0.000 1.045 385 V CA 1.892 64.209 62.300 0.028 0.000 1.024 385 V CB -0.771 31.075 31.823 0.038 0.000 0.651 385 V HN 0.572 nan 8.190 nan 0.000 0.449 386 L N 0.125 121.374 121.223 0.043 0.000 2.042 386 L HA -0.198 4.143 4.340 0.002 0.000 0.210 386 L C 2.133 179.026 176.870 0.038 0.000 1.076 386 L CA 1.734 56.603 54.840 0.048 0.000 0.749 386 L CB -0.506 41.586 42.059 0.054 0.000 0.893 386 L HN 0.476 nan 8.230 nan 0.000 0.432 387 E N -0.067 120.151 120.200 0.031 0.000 2.419 387 E HA 0.260 4.611 4.350 0.002 0.000 0.190 387 E C 0.870 177.482 176.600 0.020 0.000 1.040 387 E CA 0.426 56.841 56.400 0.025 0.000 0.900 387 E CB 0.269 29.982 29.700 0.022 0.000 1.054 387 E HN 0.354 nan 8.360 nan 0.000 0.462 388 A N 1.870 124.702 122.820 0.020 0.000 2.783 388 A HA -0.302 4.019 4.320 0.002 0.000 0.292 388 A C 0.452 178.043 177.584 0.011 0.000 1.495 388 A CA 1.341 53.387 52.037 0.015 0.000 0.787 388 A CB -1.974 17.035 19.000 0.015 0.000 1.017 388 A HN 0.520 nan 8.150 nan 0.000 0.516 389 Q N -0.323 119.483 119.800 0.010 0.000 2.278 389 Q HA 0.504 4.845 4.340 0.002 0.000 0.257 389 Q C -2.535 173.466 176.000 0.003 0.000 0.928 389 Q CA -2.301 53.506 55.803 0.006 0.000 0.932 389 Q CB 0.991 29.732 28.738 0.006 0.000 1.221 389 Q HN 0.347 nan 8.270 nan 0.000 0.434 390 P HA -0.079 nan 4.420 nan 0.000 0.264 390 P C 0.063 177.360 177.300 -0.004 0.000 1.183 390 P CA 0.086 63.184 63.100 -0.002 0.000 0.763 390 P CB 0.507 32.206 31.700 -0.002 0.000 0.807 391 I N 1.965 122.530 120.570 -0.007 0.000 2.567 391 I HA -0.185 3.986 4.170 0.002 0.000 0.257 391 I C 1.625 177.735 176.117 -0.011 0.000 1.184 391 I CA 1.557 62.850 61.300 -0.011 0.000 1.451 391 I CB -0.724 37.267 38.000 -0.016 0.000 1.089 391 I HN 0.368 nan 8.210 nan 0.000 0.441 392 D N 0.223 120.618 120.400 -0.009 0.000 2.149 392 D HA -0.122 4.519 4.640 0.002 0.000 0.201 392 D C 2.068 178.363 176.300 -0.008 0.000 0.972 392 D CA 0.946 54.941 54.000 -0.009 0.000 0.835 392 D CB -0.011 40.784 40.800 -0.008 0.000 0.966 392 D HN 0.441 nan 8.370 nan 0.000 0.476 393 E N 0.519 120.715 120.200 -0.006 0.000 2.046 393 E HA -0.150 4.201 4.350 0.002 0.000 0.190 393 E C 1.943 178.540 176.600 -0.005 0.000 0.982 393 E CA 0.705 57.102 56.400 -0.005 0.000 0.800 393 E CB 0.149 29.847 29.700 -0.003 0.000 0.756 393 E HN -0.055 nan 8.360 nan 0.000 0.449 394 K N 1.379 121.776 120.400 -0.005 0.000 2.057 394 K HA -0.121 4.200 4.320 0.002 0.000 0.207 394 K C 1.807 178.402 176.600 -0.008 0.000 1.049 394 K CA 1.395 57.678 56.287 -0.006 0.000 0.931 394 K CB -0.451 32.045 32.500 -0.007 0.000 0.714 394 K HN 0.098 nan 8.250 nan 0.000 0.440 395 A N 1.174 123.988 122.820 -0.009 0.000 1.849 395 A HA -0.261 4.060 4.320 0.002 0.000 0.217 395 A C 1.989 179.569 177.584 -0.006 0.000 1.202 395 A CA 2.190 54.221 52.037 -0.009 0.000 0.629 395 A CB -0.950 18.043 19.000 -0.011 0.000 0.834 395 A HN 0.546 nan 8.150 nan 0.000 0.447 396 E N -0.574 119.622 120.200 -0.007 0.000 2.233 396 E HA -0.281 4.070 4.350 0.002 0.000 0.199 396 E C 2.177 178.774 176.600 -0.005 0.000 1.004 396 E CA 1.589 57.985 56.400 -0.006 0.000 0.819 396 E CB -0.198 29.498 29.700 -0.006 0.000 0.738 396 E HN 0.766 nan 8.360 nan 0.000 0.478 397 Q N -0.955 118.842 119.800 -0.005 0.000 2.302 397 Q HA 0.033 4.374 4.340 0.002 0.000 0.202 397 Q C 0.633 176.630 176.000 -0.004 0.000 0.936 397 Q CA 0.317 56.117 55.803 -0.004 0.000 0.886 397 Q CB 0.667 29.403 28.738 -0.004 0.000 0.986 397 Q HN 0.133 nan 8.270 nan 0.000 0.487 398 C N 1.733 121.031 119.300 -0.003 0.000 2.301 398 C HA 0.284 4.745 4.460 0.002 0.000 0.313 398 C C 1.175 176.171 174.990 0.009 0.000 1.121 398 C CA -0.782 58.235 59.018 -0.001 0.000 1.507 398 C CB -0.398 27.338 27.740 -0.007 0.000 1.975 398 C HN 0.384 nan 8.230 nan 0.000 0.425 399 K N 1.594 122.002 120.400 0.013 0.000 2.218 399 K HA -0.158 4.163 4.320 0.002 0.000 0.205 399 K C 1.177 177.811 176.600 0.057 0.000 1.046 399 K CA 1.773 58.074 56.287 0.024 0.000 0.933 399 K CB 0.151 32.663 32.500 0.021 0.000 0.728 399 K HN 0.718 nan 8.250 nan 0.000 0.454 400 D N 0.894 121.338 120.400 0.072 0.000 2.149 400 D HA -0.114 4.527 4.640 0.002 0.000 0.201 400 D C 1.905 178.315 176.300 0.183 0.000 0.972 400 D CA 0.726 54.826 54.000 0.166 0.000 0.835 400 D CB -0.033 40.782 40.800 0.025 0.000 0.966 400 D HN 0.059 nan 8.370 nan 0.000 0.476 401 L N 1.552 122.812 121.223 0.062 0.000 2.027 401 L HA -0.115 4.226 4.340 0.002 0.000 0.206 401 L C 2.013 178.895 176.870 0.020 0.000 1.074 401 L CA 1.743 56.596 54.840 0.021 0.000 0.745 401 L CB -0.360 41.691 42.059 -0.013 0.000 0.898 401 L HN -0.236 nan 8.230 nan 0.000 0.433 402 K N -0.595 119.814 120.400 0.014 0.000 2.074 402 K HA -0.185 4.136 4.320 0.002 0.000 0.209 402 K C 2.044 178.632 176.600 -0.020 0.000 1.048 402 K CA 2.076 58.359 56.287 -0.005 0.000 0.926 402 K CB -0.403 32.092 32.500 -0.007 0.000 0.713 402 K HN 0.326 nan 8.250 nan 0.000 0.444 403 L N -0.258 120.957 121.223 -0.015 0.000 2.056 403 L HA -0.162 4.179 4.340 0.002 0.000 0.207 403 L C 2.470 179.264 176.870 -0.125 0.000 1.078 403 L CA 1.176 55.958 54.840 -0.097 0.000 0.749 403 L CB -0.519 41.444 42.059 -0.160 0.000 0.901 403 L HN 0.239 nan 8.230 nan 0.000 0.433 404 A N 0.037 122.848 122.820 -0.015 0.000 1.930 404 A HA -0.128 4.193 4.320 0.002 0.000 0.217 404 A C 2.246 179.872 177.584 0.070 0.000 1.175 404 A CA 1.237 53.324 52.037 0.084 0.000 0.627 404 A CB -0.577 18.521 19.000 0.163 0.000 0.815 404 A HN 0.332 nan 8.150 nan 0.000 0.443 405 L N -0.459 120.773 121.223 0.014 0.000 2.027 405 L HA -0.164 4.177 4.340 0.002 0.000 0.206 405 L C 1.640 178.495 176.870 -0.025 0.000 1.074 405 L CA 1.412 56.255 54.840 0.005 0.000 0.745 405 L CB -0.690 41.362 42.059 -0.012 0.000 0.898 405 L HN 0.255 nan 8.230 nan 0.000 0.433 406 D N -0.314 120.049 120.400 -0.061 0.000 2.378 406 D HA -0.148 4.493 4.640 0.002 0.000 0.222 406 D C 1.908 178.114 176.300 -0.158 0.000 0.980 406 D CA 0.885 54.830 54.000 -0.091 0.000 0.907 406 D CB 0.124 40.870 40.800 -0.090 0.000 0.899 406 D HN 0.326 nan 8.370 nan 0.000 0.527 407 K N -1.200 119.071 120.400 -0.214 0.000 2.306 407 K HA 0.018 4.339 4.320 0.002 0.000 0.200 407 K C 0.896 177.149 176.600 -0.579 0.000 1.083 407 K CA 0.102 56.118 56.287 -0.452 0.000 0.959 407 K CB 0.261 32.394 32.500 -0.612 0.000 0.994 407 K HN 0.039 nan 8.250 nan 0.000 0.492 408 W N 0.802 122.006 121.300 -0.159 0.000 3.008 408 W HA 0.395 5.055 4.660 0.001 0.000 0.355 408 W C -0.113 176.344 176.519 -0.103 0.000 1.095 408 W CA 0.121 57.345 57.345 -0.201 0.000 1.738 408 W CB 1.407 30.632 29.460 -0.391 0.000 1.091 408 W HN 0.242 nan 8.180 nan 0.000 0.574 409 G N 1.461 110.316 108.800 0.091 0.000 2.885 409 G HA2 -0.107 3.854 3.960 0.002 0.000 0.685 409 G HA3 -0.107 3.854 3.960 0.002 0.000 0.685 409 G C -0.495 174.434 174.900 0.048 0.000 1.216 409 G CA -1.339 43.798 45.100 0.062 0.000 0.790 409 G HN -0.060 nan 8.290 nan 0.000 0.631 410 K N 0.888 121.300 120.400 0.019 0.000 2.149 410 K HA 0.641 4.962 4.320 0.002 0.000 0.245 410 K C 1.525 178.127 176.600 0.003 0.000 1.024 410 K CA 0.070 56.361 56.287 0.005 0.000 0.899 410 K CB 0.598 33.096 32.500 -0.004 0.000 1.038 410 K HN 1.399 nan 8.250 nan 0.000 0.496 411 A N 0.000 122.814 122.820 -0.010 0.000 2.254 411 A HA 0.000 4.321 4.320 0.002 0.000 0.244 411 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 411 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 411 A HN 0.000 nan 8.150 nan 0.000 0.486