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 2cx9_1_B DATA FIRST_RESID 3 DATA SEQUENCE LWFEEGAEER QVLGPFREFL KAEVAPGAAE RDRTGAFPWD LVRKLAEFGV DATA SEQUENCE FGALVPEAYG GAGLSTRLFA RMVEAIAYYD GALALTVASH NSLATGHILL DATA SEQUENCE AGSEAQKEAF LPKLASGEAL GAWGLTEPGS GSDAAALKTK AEKVEGGWRL DATA SEQUENCE NGTKQFITQG SVAGVYVVMA RTDPPPSPER KHQGISAFAF FRPERGLKVG DATA SEQUENCE RKEEKLGLTA SDTAQLILED LFVPEEALLG ERGKGFYDVL RVLDGGRIGI DATA SEQUENCE AAMAVGLGQA ALDYALAYAK GREAFGRPIA EFEGVSFKLA EAATELEAAR DATA SEQUENCE LLYLKAAELK DAGRPFTLEA AQAKLFASEA AVKACDEAIQ ILGGYGYVKD DATA SEQUENCE YPVERYWRDA RLTRIGEGTS EILKLVIARR LLEAV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.552 176.870 -0.530 0.000 1.165 3 L CA 0.000 54.565 54.840 -0.458 0.000 0.813 3 L CB 0.000 41.583 42.059 -0.794 0.000 0.961 4 W N 2.947 123.925 121.300 -0.536 0.000 2.290 4 W HA -0.303 4.359 4.660 0.003 0.000 0.323 4 W C 2.002 178.351 176.519 -0.285 0.000 1.260 4 W CA 2.608 59.763 57.345 -0.317 0.000 1.266 4 W CB -0.211 29.163 29.460 -0.143 0.000 1.149 4 W HN 0.574 nan 8.180 nan 0.000 0.482 5 F N 0.169 120.101 119.950 -0.029 0.000 2.699 5 F HA 0.243 4.772 4.527 0.003 0.000 0.298 5 F C 0.692 176.314 175.800 -0.296 0.000 1.154 5 F CA 0.203 58.012 58.000 -0.319 0.000 1.457 5 F CB -1.272 37.763 39.000 0.060 0.000 1.106 5 F HN -0.123 nan 8.300 nan 0.000 0.585 6 E N 0.719 120.692 120.200 -0.378 0.000 2.239 6 E HA 0.222 4.574 4.350 0.003 0.000 0.261 6 E C -0.571 175.892 176.600 -0.229 0.000 1.016 6 E CA -0.938 55.346 56.400 -0.194 0.000 0.882 6 E CB 0.926 30.515 29.700 -0.185 0.000 1.190 6 E HN 0.235 nan 8.360 nan 0.000 0.415 7 E N 0.760 120.873 120.200 -0.145 0.000 2.265 7 E HA 0.133 4.485 4.350 0.003 0.000 0.272 7 E C 0.180 176.710 176.600 -0.118 0.000 1.067 7 E CA -0.393 55.930 56.400 -0.128 0.000 0.900 7 E CB 0.772 30.426 29.700 -0.077 0.000 1.017 7 E HN 0.525 nan 8.360 nan 0.000 0.431 8 G N 1.990 110.714 108.800 -0.126 0.000 2.631 8 G HA2 0.158 4.120 3.960 0.003 0.000 0.271 8 G HA3 0.158 4.120 3.960 0.003 0.000 0.271 8 G C 0.958 175.820 174.900 -0.063 0.000 1.302 8 G CA 0.123 45.165 45.100 -0.097 0.000 1.002 8 G HN 0.598 nan 8.290 nan 0.000 0.519 9 A N -0.978 121.813 122.820 -0.048 0.000 1.877 9 A HA -0.028 4.294 4.320 0.003 0.000 0.216 9 A C 2.107 179.676 177.584 -0.024 0.000 1.186 9 A CA 1.978 53.996 52.037 -0.031 0.000 0.620 9 A CB -0.451 18.534 19.000 -0.025 0.000 0.822 9 A HN 0.718 nan 8.150 nan 0.000 0.443 10 E N -0.325 119.860 120.200 -0.026 0.000 2.152 10 E HA -0.153 4.198 4.350 0.003 0.000 0.192 10 E C 1.944 178.532 176.600 -0.021 0.000 0.983 10 E CA 1.042 57.431 56.400 -0.020 0.000 0.818 10 E CB -0.150 29.538 29.700 -0.020 0.000 0.758 10 E HN 0.734 nan 8.360 nan 0.000 0.467 11 E N 0.879 121.059 120.200 -0.034 0.000 2.047 11 E HA -0.146 4.205 4.350 0.003 0.000 0.191 11 E C 2.152 178.740 176.600 -0.020 0.000 0.987 11 E CA 0.700 57.078 56.400 -0.037 0.000 0.799 11 E CB -0.062 29.602 29.700 -0.060 0.000 0.752 11 E HN 0.137 nan 8.360 nan 0.000 0.449 12 R N 0.871 121.359 120.500 -0.019 0.000 2.096 12 R HA -0.133 4.208 4.340 0.003 0.000 0.235 12 R C 2.376 178.687 176.300 0.018 0.000 1.127 12 R CA 1.224 57.322 56.100 -0.002 0.000 0.968 12 R CB -0.147 30.147 30.300 -0.010 0.000 0.861 12 R HN 0.243 nan 8.270 nan 0.000 0.440 13 Q N -0.132 119.676 119.800 0.014 0.000 2.226 13 Q HA -0.104 4.237 4.340 0.003 0.000 0.204 13 Q C 1.950 177.979 176.000 0.049 0.000 0.975 13 Q CA 1.115 56.935 55.803 0.028 0.000 0.866 13 Q CB 0.208 28.956 28.738 0.016 0.000 0.915 13 Q HN 0.207 nan 8.270 nan 0.000 0.440 14 V N 0.226 120.162 119.914 0.038 0.000 2.436 14 V HA -0.136 3.985 4.120 0.003 0.000 0.240 14 V C 1.965 178.110 176.094 0.085 0.000 1.040 14 V CA 0.966 63.296 62.300 0.049 0.000 1.052 14 V CB -0.174 31.642 31.823 -0.012 0.000 0.707 14 V HN 0.270 nan 8.190 nan 0.000 0.469 15 L N 0.504 121.766 121.223 0.065 0.000 2.201 15 L HA 0.001 4.342 4.340 0.003 0.000 0.212 15 L C 2.567 179.520 176.870 0.139 0.000 1.105 15 L CA 1.445 56.358 54.840 0.123 0.000 0.775 15 L CB -1.090 41.011 42.059 0.069 0.000 0.913 15 L HN 0.461 nan 8.230 nan 0.000 0.440 16 G N 1.136 109.994 108.800 0.097 0.000 2.545 16 G HA2 -0.212 3.750 3.960 0.003 0.000 0.217 16 G HA3 -0.212 3.750 3.960 0.003 0.000 0.217 16 G C -0.710 174.260 174.900 0.117 0.000 1.218 16 G CA 0.866 46.017 45.100 0.084 0.000 0.787 16 G HN 0.309 nan 8.290 nan 0.000 0.571 17 P HA 0.013 nan 4.420 nan 0.000 0.221 17 P C 1.471 178.929 177.300 0.263 0.000 1.150 17 P CA 0.289 63.519 63.100 0.218 0.000 0.800 17 P CB -0.042 31.813 31.700 0.258 0.000 0.787 18 F N 1.100 121.063 119.950 0.021 0.000 2.102 18 F HA -0.144 4.385 4.527 0.002 0.000 0.298 18 F C 2.131 177.886 175.800 -0.074 0.000 1.105 18 F CA 1.542 59.410 58.000 -0.219 0.000 1.239 18 F CB -0.499 38.366 39.000 -0.225 0.000 0.991 18 F HN -0.270 nan 8.300 nan 0.000 0.474 19 R N 0.172 120.673 120.500 0.002 0.000 2.096 19 R HA -0.146 4.195 4.340 0.003 0.000 0.235 19 R C 2.145 178.375 176.300 -0.117 0.000 1.127 19 R CA 1.683 57.730 56.100 -0.087 0.000 0.968 19 R CB -0.425 29.880 30.300 0.008 0.000 0.861 19 R HN 0.427 nan 8.270 nan 0.000 0.440 20 E N -0.127 120.059 120.200 -0.024 0.000 2.106 20 E HA -0.206 4.145 4.350 0.003 0.000 0.192 20 E C 1.663 178.231 176.600 -0.053 0.000 0.984 20 E CA 1.086 57.474 56.400 -0.020 0.000 0.806 20 E CB -0.154 29.578 29.700 0.054 0.000 0.750 20 E HN 0.262 nan 8.360 nan 0.000 0.458 21 F N 1.643 121.497 119.950 -0.160 0.000 2.134 21 F HA -0.159 4.369 4.527 0.002 0.000 0.299 21 F C 1.846 177.455 175.800 -0.319 0.000 1.097 21 F CA 1.225 59.122 58.000 -0.171 0.000 1.264 21 F CB -0.205 38.696 39.000 -0.167 0.000 1.001 21 F HN -0.105 nan 8.300 nan 0.000 0.479 22 L N 0.372 121.176 121.223 -0.698 0.000 2.017 22 L HA -0.237 4.105 4.340 0.003 0.000 0.208 22 L C 2.529 178.827 176.870 -0.953 0.000 1.073 22 L CA 1.768 56.079 54.840 -0.883 0.000 0.745 22 L CB -0.796 40.860 42.059 -0.671 0.000 0.894 22 L HN 0.088 nan 8.230 nan 0.000 0.432 23 K N 0.026 119.926 120.400 -0.832 0.000 2.063 23 K HA -0.158 4.163 4.320 0.003 0.000 0.208 23 K C 2.156 178.492 176.600 -0.441 0.000 1.048 23 K CA 1.548 57.414 56.287 -0.702 0.000 0.928 23 K CB -0.252 32.048 32.500 -0.335 0.000 0.713 23 K HN 0.308 nan 8.250 nan 0.000 0.442 24 A N 1.025 123.626 122.820 -0.364 0.000 1.975 24 A HA -0.072 4.249 4.320 0.003 0.000 0.215 24 A C 1.738 179.145 177.584 -0.294 0.000 1.170 24 A CA 0.985 52.871 52.037 -0.251 0.000 0.656 24 A CB 0.084 18.998 19.000 -0.144 0.000 0.821 24 A HN 0.137 nan 8.150 nan 0.000 0.449 25 E N -0.811 119.094 120.200 -0.492 0.000 2.290 25 E HA 0.078 4.429 4.350 0.003 0.000 0.199 25 E C 1.949 178.286 176.600 -0.439 0.000 0.912 25 E CA 0.745 56.867 56.400 -0.463 0.000 0.924 25 E CB -0.001 29.331 29.700 -0.613 0.000 0.901 25 E HN 0.343 nan 8.360 nan 0.000 0.487 26 V N 1.719 121.290 119.914 -0.572 0.000 2.374 26 V HA -0.040 4.081 4.120 0.003 0.000 0.241 26 V C 2.445 178.392 176.094 -0.246 0.000 1.034 26 V CA 1.594 63.666 62.300 -0.379 0.000 1.037 26 V CB -0.627 30.957 31.823 -0.399 0.000 0.682 26 V HN 0.191 nan 8.190 nan 0.000 0.463 27 A N 0.738 123.372 122.820 -0.310 0.000 1.908 27 A HA -0.159 4.163 4.320 0.003 0.000 0.218 27 A C 0.618 178.159 177.584 -0.072 0.000 1.181 27 A CA 2.212 54.169 52.037 -0.134 0.000 0.627 27 A CB -1.993 16.892 19.000 -0.191 0.000 0.818 27 A HN 0.541 nan 8.150 nan 0.000 0.445 28 P HA -0.096 nan 4.420 nan 0.000 0.216 28 P C 1.296 178.562 177.300 -0.056 0.000 1.150 28 P CA 1.767 64.825 63.100 -0.070 0.000 0.843 28 P CB -0.202 31.448 31.700 -0.083 0.000 0.787 29 G N -1.593 107.167 108.800 -0.067 0.000 3.233 29 G HA2 0.237 4.198 3.960 0.003 0.000 0.234 29 G HA3 0.237 4.198 3.960 0.003 0.000 0.234 29 G C 1.357 176.229 174.900 -0.047 0.000 1.137 29 G CA 0.505 45.573 45.100 -0.053 0.000 0.763 29 G HN 0.248 nan 8.290 nan 0.000 0.549 30 A N 1.351 124.148 122.820 -0.038 0.000 1.908 30 A HA 0.187 4.508 4.320 0.003 0.000 0.218 30 A C 2.756 180.321 177.584 -0.032 0.000 1.181 30 A CA 2.220 54.243 52.037 -0.024 0.000 0.627 30 A CB -0.657 18.353 19.000 0.017 0.000 0.818 30 A HN 0.699 nan 8.150 nan 0.000 0.445 31 A N -0.408 122.387 122.820 -0.041 0.000 1.877 31 A HA -0.210 4.112 4.320 0.003 0.000 0.216 31 A C 2.057 179.611 177.584 -0.050 0.000 1.186 31 A CA 1.900 53.901 52.037 -0.060 0.000 0.620 31 A CB -0.576 18.379 19.000 -0.076 0.000 0.822 31 A HN 0.690 nan 8.150 nan 0.000 0.443 32 E N -0.420 119.755 120.200 -0.042 0.000 2.106 32 E HA -0.184 4.167 4.350 0.003 0.000 0.192 32 E C 2.219 178.803 176.600 -0.026 0.000 0.984 32 E CA 0.895 57.275 56.400 -0.033 0.000 0.806 32 E CB -0.092 29.592 29.700 -0.028 0.000 0.750 32 E HN 0.584 nan 8.360 nan 0.000 0.458 33 R N 0.284 120.766 120.500 -0.030 0.000 2.115 33 R HA -0.131 4.211 4.340 0.003 0.000 0.230 33 R C 2.037 178.325 176.300 -0.020 0.000 1.111 33 R CA 1.485 57.569 56.100 -0.027 0.000 0.976 33 R CB -0.245 30.028 30.300 -0.045 0.000 0.870 33 R HN 0.263 nan 8.270 nan 0.000 0.445 34 D N 0.885 121.269 120.400 -0.027 0.000 2.178 34 D HA -0.160 4.481 4.640 0.003 0.000 0.202 34 D C 1.946 178.233 176.300 -0.021 0.000 0.974 34 D CA 1.143 55.127 54.000 -0.025 0.000 0.841 34 D CB 0.210 40.988 40.800 -0.037 0.000 0.953 34 D HN 0.260 nan 8.370 nan 0.000 0.478 35 R N -0.666 119.820 120.500 -0.023 0.000 2.140 35 R HA 0.040 4.381 4.340 0.003 0.000 0.213 35 R C 2.142 178.440 176.300 -0.005 0.000 1.059 35 R CA 1.515 57.604 56.100 -0.018 0.000 1.000 35 R CB -0.913 29.372 30.300 -0.025 0.000 0.910 35 R HN 0.236 nan 8.270 nan 0.000 0.455 36 T N -2.875 111.680 114.554 0.001 0.000 3.044 36 T HA 0.196 4.548 4.350 0.003 0.000 0.255 36 T C 1.596 176.313 174.700 0.027 0.000 1.073 36 T CA 0.587 62.696 62.100 0.015 0.000 1.125 36 T CB 0.194 69.073 68.868 0.018 0.000 0.908 36 T HN 0.478 nan 8.240 nan 0.000 0.480 37 G N 1.685 110.499 108.800 0.024 0.000 2.166 37 G HA2 -0.114 3.848 3.960 0.003 0.000 0.260 37 G HA3 -0.114 3.848 3.960 0.003 0.000 0.260 37 G C 0.297 175.238 174.900 0.069 0.000 0.986 37 G CA 0.128 45.253 45.100 0.041 0.000 0.683 37 G HN 1.298 nan 8.290 nan 0.000 0.527 38 A N -0.061 122.797 122.820 0.062 0.000 2.451 38 A HA 0.571 4.892 4.320 0.003 0.000 0.266 38 A C 0.213 177.850 177.584 0.088 0.000 1.119 38 A CA -0.301 51.794 52.037 0.098 0.000 0.786 38 A CB 0.117 19.167 19.000 0.083 0.000 1.061 38 A HN 1.192 nan 8.150 nan 0.000 0.503 39 F N 6.015 125.951 119.950 -0.023 0.000 2.571 39 F HA 0.283 4.811 4.527 0.002 0.000 0.384 39 F C -1.390 174.305 175.800 -0.174 0.000 1.058 39 F CA -1.643 56.262 58.000 -0.159 0.000 1.200 39 F CB 0.779 39.610 39.000 -0.282 0.000 1.077 39 F HN 0.419 nan 8.300 nan 0.000 0.558 40 P HA 0.017 nan 4.420 nan 0.000 0.238 40 P C 0.127 177.189 177.300 -0.397 0.000 1.794 40 P CA 0.037 62.889 63.100 -0.412 0.000 1.088 40 P CB -0.286 31.216 31.700 -0.331 0.000 1.923 41 W N 1.464 122.719 121.300 -0.076 0.000 2.363 41 W HA -0.172 4.489 4.660 0.003 0.000 0.296 41 W C 2.087 178.604 176.519 -0.004 0.000 1.212 41 W CA 1.270 58.631 57.345 0.027 0.000 1.260 41 W CB -0.642 28.893 29.460 0.125 0.000 1.131 41 W HN 0.245 nan 8.180 nan 0.000 0.530 42 D N 0.191 120.718 120.400 0.212 0.000 2.104 42 D HA -0.188 4.454 4.640 0.003 0.000 0.194 42 D C 2.030 178.410 176.300 0.133 0.000 0.994 42 D CA 1.519 55.609 54.000 0.151 0.000 0.830 42 D CB -0.355 40.512 40.800 0.111 0.000 0.959 42 D HN 0.067 nan 8.370 nan 0.000 0.452 43 L N -0.451 120.820 121.223 0.081 0.000 2.093 43 L HA -0.109 4.232 4.340 0.003 0.000 0.208 43 L C 2.566 179.531 176.870 0.158 0.000 1.085 43 L CA 0.362 55.277 54.840 0.125 0.000 0.755 43 L CB -0.301 41.770 42.059 0.020 0.000 0.904 43 L HN 0.042 nan 8.230 nan 0.000 0.435 44 V N 0.162 120.094 119.914 0.029 0.000 2.255 44 V HA -0.336 3.786 4.120 0.003 0.000 0.247 44 V C 2.720 178.795 176.094 -0.032 0.000 1.051 44 V CA 2.182 64.459 62.300 -0.038 0.000 1.018 44 V CB -0.603 31.082 31.823 -0.230 0.000 0.641 44 V HN 0.484 nan 8.190 nan 0.000 0.445 45 R N 0.156 120.685 120.500 0.048 0.000 2.081 45 R HA -0.190 4.151 4.340 0.003 0.000 0.235 45 R C 2.353 178.715 176.300 0.104 0.000 1.131 45 R CA 1.819 57.955 56.100 0.060 0.000 0.960 45 R CB -0.209 30.149 30.300 0.096 0.000 0.856 45 R HN 0.466 nan 8.270 nan 0.000 0.436 46 K N 0.279 120.783 120.400 0.172 0.000 2.097 46 K HA -0.092 4.229 4.320 0.003 0.000 0.205 46 K C 2.148 178.865 176.600 0.195 0.000 1.050 46 K CA 1.336 57.733 56.287 0.184 0.000 0.938 46 K CB -0.110 32.613 32.500 0.371 0.000 0.718 46 K HN 0.226 nan 8.250 nan 0.000 0.442 47 L N 0.569 121.998 121.223 0.343 0.000 2.083 47 L HA -0.164 4.177 4.340 0.003 0.000 0.209 47 L C 2.547 179.712 176.870 0.491 0.000 1.083 47 L CA 0.978 56.099 54.840 0.468 0.000 0.752 47 L CB -0.554 41.849 42.059 0.573 0.000 0.899 47 L HN 0.201 nan 8.230 nan 0.000 0.433 48 A N -0.041 123.010 122.820 0.385 0.000 2.019 48 A HA -0.211 4.111 4.320 0.003 0.000 0.219 48 A C 2.074 179.762 177.584 0.174 0.000 1.164 48 A CA 1.477 53.700 52.037 0.310 0.000 0.644 48 A CB -0.402 18.649 19.000 0.086 0.000 0.805 48 A HN 0.487 nan 8.150 nan 0.000 0.449 49 E N -1.267 118.983 120.200 0.084 0.000 2.265 49 E HA -0.131 4.221 4.350 0.003 0.000 0.196 49 E C 0.628 177.113 176.600 -0.191 0.000 0.996 49 E CA 0.822 57.163 56.400 -0.099 0.000 0.832 49 E CB -0.218 29.342 29.700 -0.233 0.000 0.756 49 E HN 0.771 nan 8.360 nan 0.000 0.491 50 F N -0.232 119.703 119.950 -0.025 0.000 2.732 50 F HA 0.238 4.766 4.527 0.003 0.000 0.303 50 F C 1.632 177.406 175.800 -0.044 0.000 1.110 50 F CA 0.392 58.364 58.000 -0.047 0.000 1.355 50 F CB 0.590 39.562 39.000 -0.047 0.000 1.081 50 F HN 0.017 nan 8.300 nan 0.000 0.565 51 G N 0.075 108.966 108.800 0.152 0.000 2.155 51 G HA2 -0.321 3.641 3.960 0.003 0.000 0.257 51 G HA3 -0.321 3.641 3.960 0.003 0.000 0.257 51 G C 1.051 176.024 174.900 0.121 0.000 0.983 51 G CA 0.564 45.735 45.100 0.118 0.000 0.676 51 G HN 0.254 nan 8.290 nan 0.000 0.528 52 V N -0.887 119.116 119.914 0.148 0.000 2.867 52 V HA -0.000 4.121 4.120 0.003 0.000 0.260 52 V C 2.082 178.157 176.094 -0.032 0.000 1.099 52 V CA 1.927 64.257 62.300 0.049 0.000 1.122 52 V CB -0.561 31.283 31.823 0.035 0.000 0.708 52 V HN 0.387 nan 8.190 nan 0.000 0.490 53 F N 0.814 120.809 119.950 0.075 0.000 2.773 53 F HA 0.411 4.940 4.527 0.003 0.000 0.304 53 F C 1.629 177.517 175.800 0.147 0.000 1.129 53 F CA 0.684 58.710 58.000 0.042 0.000 1.378 53 F CB 0.379 39.313 39.000 -0.110 0.000 1.095 53 F HN 0.201 nan 8.300 nan 0.000 0.565 54 G N -1.182 107.715 108.800 0.162 0.000 5.302 54 G HA2 0.366 4.327 3.960 0.003 0.000 0.223 54 G HA3 0.366 4.327 3.960 0.003 0.000 0.223 54 G C 1.135 176.027 174.900 -0.013 0.000 0.832 54 G CA 0.250 45.405 45.100 0.091 0.000 0.714 54 G HN 0.219 nan 8.290 nan 0.000 0.444 55 A N 0.404 123.173 122.820 -0.085 0.000 1.903 55 A HA -0.031 4.291 4.320 0.003 0.000 0.219 55 A C 1.990 179.475 177.584 -0.165 0.000 1.191 55 A CA 1.399 53.367 52.037 -0.115 0.000 0.638 55 A CB -0.235 18.710 19.000 -0.093 0.000 0.823 55 A HN 0.487 nan 8.150 nan 0.000 0.451 56 L N -0.418 120.635 121.223 -0.284 0.000 2.607 56 L HA 0.148 4.489 4.340 0.003 0.000 0.228 56 L C -0.138 176.661 176.870 -0.118 0.000 1.123 56 L CA -0.446 54.263 54.840 -0.218 0.000 0.890 56 L CB 0.276 42.142 42.059 -0.323 0.000 1.103 56 L HN 0.044 nan 8.230 nan 0.000 0.468 57 V N 1.705 121.570 119.914 -0.080 0.000 2.555 57 V HA 0.143 4.265 4.120 0.003 0.000 0.286 57 V C -1.927 174.192 176.094 0.042 0.000 1.044 57 V CA -1.313 60.982 62.300 -0.009 0.000 1.026 57 V CB 0.670 32.505 31.823 0.020 0.000 0.981 57 V HN 0.002 nan 8.190 nan 0.000 0.480 58 P HA 0.062 nan 4.420 nan 0.000 0.266 58 P C 0.780 178.131 177.300 0.086 0.000 1.195 58 P CA 0.073 63.227 63.100 0.092 0.000 0.768 58 P CB 0.532 32.319 31.700 0.146 0.000 0.838 59 E N 2.213 122.435 120.200 0.035 0.000 2.160 59 E HA -0.232 4.120 4.350 0.003 0.000 0.195 59 E C 1.869 178.467 176.600 -0.003 0.000 0.991 59 E CA 1.386 57.798 56.400 0.020 0.000 0.810 59 E CB -0.323 29.377 29.700 0.001 0.000 0.742 59 E HN 0.504 nan 8.360 nan 0.000 0.466 60 A N 0.443 123.232 122.820 -0.051 0.000 2.024 60 A HA -0.174 4.147 4.320 0.003 0.000 0.220 60 A C 1.285 178.714 177.584 -0.258 0.000 1.164 60 A CA 1.150 53.079 52.037 -0.180 0.000 0.643 60 A CB -0.482 18.353 19.000 -0.275 0.000 0.806 60 A HN 0.320 nan 8.150 nan 0.000 0.451 61 Y N -1.049 119.260 120.300 0.016 0.000 2.658 61 Y HA 0.383 4.935 4.550 0.003 0.000 0.276 61 Y C 1.588 177.508 175.900 0.033 0.000 1.167 61 Y CA 0.235 58.351 58.100 0.026 0.000 1.230 61 Y CB 0.281 38.758 38.460 0.028 0.000 1.144 61 Y HN 0.428 nan 8.280 nan 0.000 0.529 62 G N -0.027 108.848 108.800 0.125 0.000 2.143 62 G HA2 -0.255 3.706 3.960 0.003 0.000 0.249 62 G HA3 -0.255 3.706 3.960 0.003 0.000 0.249 62 G C 0.682 175.640 174.900 0.097 0.000 0.981 62 G CA -0.007 45.152 45.100 0.099 0.000 0.665 62 G HN 0.694 nan 8.290 nan 0.000 0.528 63 G N -1.385 107.475 108.800 0.099 0.000 2.525 63 G HA2 0.710 4.672 3.960 0.003 0.000 0.287 63 G HA3 0.710 4.672 3.960 0.003 0.000 0.287 63 G C 1.086 176.013 174.900 0.046 0.000 1.350 63 G CA 0.533 45.678 45.100 0.075 0.000 1.039 63 G HN 1.247 nan 8.290 nan 0.000 0.513 64 A N -1.904 120.933 122.820 0.028 0.000 2.169 64 A HA 0.478 4.799 4.320 0.003 0.000 0.210 64 A C 1.865 179.450 177.584 0.002 0.000 1.168 64 A CA 1.271 53.316 52.037 0.014 0.000 0.813 64 A CB -0.421 18.585 19.000 0.011 0.000 0.861 64 A HN 2.334 nan 8.150 nan 0.000 0.481 65 G N 0.035 108.835 108.800 -0.001 0.000 2.305 65 G HA2 -0.229 3.733 3.960 0.003 0.000 0.287 65 G HA3 -0.229 3.733 3.960 0.003 0.000 0.287 65 G C 0.057 174.949 174.900 -0.014 0.000 1.036 65 G CA 0.634 45.730 45.100 -0.006 0.000 0.887 65 G HN 0.488 nan 8.290 nan 0.000 0.505 66 L N 0.282 121.493 121.223 -0.021 0.000 2.439 66 L HA 0.590 4.932 4.340 0.003 0.000 0.259 66 L C 1.487 178.349 176.870 -0.012 0.000 1.129 66 L CA -0.370 54.463 54.840 -0.012 0.000 0.803 66 L CB 1.033 43.092 42.059 -0.000 0.000 1.161 66 L HN 0.417 nan 8.230 nan 0.000 0.462 67 S N -0.904 114.796 115.700 -0.001 0.000 2.608 67 S HA 0.109 4.580 4.470 0.003 0.000 0.261 67 S C 0.879 175.498 174.600 0.032 0.000 1.314 67 S CA -0.473 57.727 58.200 0.000 0.000 0.992 67 S CB 1.162 64.361 63.200 -0.001 0.000 0.935 67 S HN 0.623 nan 8.310 nan 0.000 0.564 68 T N 0.657 115.226 114.554 0.025 0.000 2.951 68 T HA -0.034 4.318 4.350 0.003 0.000 0.268 68 T C 1.875 176.648 174.700 0.122 0.000 1.073 68 T CA 1.098 63.250 62.100 0.086 0.000 1.134 68 T CB -0.320 68.555 68.868 0.013 0.000 0.884 68 T HN 0.672 nan 8.240 nan 0.000 0.479 69 R N 0.601 121.141 120.500 0.067 0.000 2.073 69 R HA -0.063 4.278 4.340 0.003 0.000 0.234 69 R C 2.330 178.658 176.300 0.047 0.000 1.134 69 R CA 1.233 57.368 56.100 0.059 0.000 0.952 69 R CB -0.478 29.819 30.300 -0.006 0.000 0.850 69 R HN 0.288 nan 8.270 nan 0.000 0.433 70 L N 0.637 121.877 121.223 0.029 0.000 2.093 70 L HA -0.086 4.256 4.340 0.003 0.000 0.208 70 L C 2.030 178.910 176.870 0.017 0.000 1.085 70 L CA 1.535 56.378 54.840 0.005 0.000 0.755 70 L CB -0.884 41.169 42.059 -0.009 0.000 0.904 70 L HN 0.221 nan 8.230 nan 0.000 0.435 71 F N 0.671 120.570 119.950 -0.084 0.000 2.095 71 F HA -0.179 4.349 4.527 0.002 0.000 0.298 71 F C 2.264 177.999 175.800 -0.109 0.000 1.104 71 F CA 1.621 59.556 58.000 -0.109 0.000 1.232 71 F CB -0.907 38.032 39.000 -0.101 0.000 0.987 71 F HN 0.134 nan 8.300 nan 0.000 0.475 72 A N 0.907 123.550 122.820 -0.295 0.000 1.883 72 A HA -0.199 4.123 4.320 0.003 0.000 0.217 72 A C 2.404 179.778 177.584 -0.350 0.000 1.186 72 A CA 1.811 53.562 52.037 -0.477 0.000 0.624 72 A CB -0.826 18.019 19.000 -0.259 0.000 0.822 72 A HN 0.474 nan 8.150 nan 0.000 0.444 73 R N -1.194 119.258 120.500 -0.080 0.000 2.091 73 R HA -0.114 4.228 4.340 0.003 0.000 0.238 73 R C 2.287 178.552 176.300 -0.058 0.000 1.136 73 R CA 1.804 57.905 56.100 0.003 0.000 0.959 73 R CB -0.407 29.905 30.300 0.020 0.000 0.856 73 R HN 0.578 nan 8.270 nan 0.000 0.437 74 M N -0.135 119.391 119.600 -0.124 0.000 2.117 74 M HA -0.161 4.321 4.480 0.003 0.000 0.262 74 M C 2.308 178.579 176.300 -0.048 0.000 1.065 74 M CA 1.395 56.658 55.300 -0.061 0.000 1.114 74 M CB -0.175 32.262 32.600 -0.271 0.000 1.361 74 M HN -0.016 nan 8.290 nan 0.000 0.408 75 V N 0.451 120.168 119.914 -0.329 0.000 2.287 75 V HA -0.294 3.828 4.120 0.003 0.000 0.248 75 V C 2.259 178.240 176.094 -0.188 0.000 1.053 75 V CA 2.203 64.302 62.300 -0.335 0.000 1.027 75 V CB -0.797 30.668 31.823 -0.597 0.000 0.646 75 V HN 0.539 nan 8.190 nan 0.000 0.447 76 E N 0.141 120.225 120.200 -0.194 0.000 2.085 76 E HA -0.266 4.085 4.350 0.003 0.000 0.194 76 E C 2.240 178.830 176.600 -0.017 0.000 0.994 76 E CA 1.523 57.865 56.400 -0.097 0.000 0.801 76 E CB -0.218 29.467 29.700 -0.024 0.000 0.743 76 E HN 0.573 nan 8.360 nan 0.000 0.453 77 A N 1.019 123.854 122.820 0.025 0.000 1.902 77 A HA -0.171 4.150 4.320 0.003 0.000 0.217 77 A C 2.162 179.803 177.584 0.096 0.000 1.181 77 A CA 1.449 53.523 52.037 0.061 0.000 0.623 77 A CB -0.611 18.485 19.000 0.159 0.000 0.818 77 A HN 0.331 nan 8.150 nan 0.000 0.443 78 I N -0.246 120.377 120.570 0.088 0.000 2.179 78 I HA -0.264 3.908 4.170 0.003 0.000 0.242 78 I C 2.952 179.100 176.117 0.052 0.000 1.088 78 I CA 1.071 62.411 61.300 0.066 0.000 1.357 78 I CB -0.412 37.620 38.000 0.054 0.000 1.051 78 I HN 0.341 nan 8.210 nan 0.000 0.409 79 A N 0.030 122.845 122.820 -0.010 0.000 1.978 79 A HA -0.291 4.031 4.320 0.003 0.000 0.220 79 A C 2.280 179.803 177.584 -0.103 0.000 1.170 79 A CA 1.458 53.460 52.037 -0.059 0.000 0.636 79 A CB -1.088 17.855 19.000 -0.095 0.000 0.810 79 A HN 0.549 nan 8.150 nan 0.000 0.448 80 Y N -1.240 118.908 120.300 -0.253 0.000 2.256 80 Y HA -0.263 4.288 4.550 0.002 0.000 0.288 80 Y C 1.794 177.364 175.900 -0.550 0.000 1.155 80 Y CA 2.229 60.049 58.100 -0.467 0.000 1.203 80 Y CB -0.161 37.947 38.460 -0.587 0.000 0.980 80 Y HN 0.451 nan 8.280 nan 0.000 0.530 81 Y N -1.953 118.364 120.300 0.028 0.000 2.535 81 Y HA 0.190 4.742 4.550 0.003 0.000 0.266 81 Y C 0.155 176.037 175.900 -0.029 0.000 1.088 81 Y CA 0.223 58.320 58.100 -0.006 0.000 1.285 81 Y CB 0.803 39.257 38.460 -0.010 0.000 1.166 81 Y HN -0.151 nan 8.280 nan 0.000 0.525 82 D N -0.579 119.875 120.400 0.091 0.000 2.470 82 D HA 0.160 4.802 4.640 0.003 0.000 0.233 82 D C 0.662 176.958 176.300 -0.006 0.000 1.372 82 D CA 0.095 54.115 54.000 0.034 0.000 0.994 82 D CB 1.752 42.558 40.800 0.010 0.000 1.377 82 D HN 0.287 nan 8.370 nan 0.000 0.586 83 G N 2.299 111.089 108.800 -0.016 0.000 2.408 83 G HA2 -0.158 3.803 3.960 0.003 0.000 0.217 83 G HA3 -0.158 3.803 3.960 0.003 0.000 0.217 83 G C 1.403 176.281 174.900 -0.036 0.000 1.150 83 G CA 1.156 46.232 45.100 -0.041 0.000 0.776 83 G HN 0.559 nan 8.290 nan 0.000 0.542 84 A N 0.637 123.441 122.820 -0.027 0.000 1.883 84 A HA 0.020 4.341 4.320 0.003 0.000 0.217 84 A C 2.428 179.998 177.584 -0.024 0.000 1.186 84 A CA 1.375 53.398 52.037 -0.023 0.000 0.624 84 A CB -0.491 18.493 19.000 -0.027 0.000 0.822 84 A HN 0.356 nan 8.150 nan 0.000 0.444 85 L N -1.075 120.124 121.223 -0.040 0.000 2.093 85 L HA -0.171 4.170 4.340 0.003 0.000 0.208 85 L C 3.113 179.972 176.870 -0.019 0.000 1.085 85 L CA 0.945 55.764 54.840 -0.036 0.000 0.755 85 L CB -0.488 41.549 42.059 -0.036 0.000 0.904 85 L HN 0.476 nan 8.230 nan 0.000 0.435 86 A N -0.075 122.727 122.820 -0.030 0.000 1.902 86 A HA -0.252 4.070 4.320 0.003 0.000 0.217 86 A C 2.160 179.712 177.584 -0.055 0.000 1.181 86 A CA 1.719 53.723 52.037 -0.054 0.000 0.623 86 A CB -0.696 18.262 19.000 -0.071 0.000 0.818 86 A HN 0.340 nan 8.150 nan 0.000 0.443 87 L N -0.138 121.065 121.223 -0.034 0.000 2.046 87 L HA -0.118 4.224 4.340 0.003 0.000 0.208 87 L C 2.438 179.323 176.870 0.025 0.000 1.077 87 L CA 2.843 57.674 54.840 -0.014 0.000 0.747 87 L CB -1.170 40.885 42.059 -0.006 0.000 0.896 87 L HN 0.382 nan 8.230 nan 0.000 0.432 88 T N -0.977 113.608 114.554 0.052 0.000 2.652 88 T HA -0.198 4.153 4.350 0.003 0.000 0.267 88 T C 1.955 176.704 174.700 0.081 0.000 1.039 88 T CA 1.888 64.063 62.100 0.126 0.000 1.153 88 T CB -0.505 68.470 68.868 0.178 0.000 0.863 88 T HN 0.220 nan 8.240 nan 0.000 0.428 89 V N 1.566 121.445 119.914 -0.059 0.000 2.295 89 V HA -0.159 3.963 4.120 0.003 0.000 0.246 89 V C 2.882 178.965 176.094 -0.018 0.000 1.049 89 V CA 1.727 63.876 62.300 -0.251 0.000 1.024 89 V CB -1.244 30.419 31.823 -0.267 0.000 0.648 89 V HN 0.544 nan 8.190 nan 0.000 0.447 90 A N 0.749 123.577 122.820 0.013 0.000 1.877 90 A HA -0.237 4.085 4.320 0.003 0.000 0.216 90 A C 2.584 180.219 177.584 0.085 0.000 1.186 90 A CA 2.627 54.719 52.037 0.091 0.000 0.620 90 A CB -0.899 18.080 19.000 -0.035 0.000 0.822 90 A HN 0.684 nan 8.150 nan 0.000 0.443 91 S N -0.631 115.096 115.700 0.045 0.000 2.348 91 S HA -0.290 4.181 4.470 0.003 0.000 0.221 91 S C 1.931 176.544 174.600 0.021 0.000 1.033 91 S CA 1.687 59.897 58.200 0.017 0.000 1.010 91 S CB -1.061 62.171 63.200 0.053 0.000 0.891 91 S HN 0.784 nan 8.310 nan 0.000 0.442 92 H N 2.376 121.446 119.070 -0.000 0.000 2.321 92 H HA -0.102 4.456 4.556 0.003 0.000 0.295 92 H C 2.227 177.523 175.328 -0.053 0.000 1.102 92 H CA 2.380 58.438 56.048 0.017 0.000 1.266 92 H CB -0.414 29.430 29.762 0.137 0.000 1.363 92 H HN 0.415 nan 8.280 nan 0.000 0.492 93 N N -0.387 118.341 118.700 0.047 0.000 2.080 93 N HA -0.107 4.635 4.740 0.003 0.000 0.189 93 N C 2.070 177.428 175.510 -0.254 0.000 1.036 93 N CA 1.555 54.521 53.050 -0.141 0.000 0.846 93 N CB -0.164 38.166 38.487 -0.261 0.000 1.015 93 N HN 0.340 nan 8.380 nan 0.000 0.423 94 S N 1.123 116.713 115.700 -0.183 0.000 2.387 94 S HA 0.078 4.550 4.470 0.003 0.000 0.226 94 S C 2.101 176.470 174.600 -0.385 0.000 1.026 94 S CA 0.628 58.690 58.200 -0.231 0.000 0.972 94 S CB 0.037 63.163 63.200 -0.124 0.000 0.814 94 S HN 0.173 nan 8.310 nan 0.000 0.477 95 L N 0.766 121.708 121.223 -0.468 0.000 2.129 95 L HA 0.229 4.571 4.340 0.003 0.000 0.200 95 L C 2.832 179.339 176.870 -0.606 0.000 1.159 95 L CA 0.780 55.094 54.840 -0.876 0.000 0.795 95 L CB -1.138 40.413 42.059 -0.847 0.000 0.951 95 L HN 0.241 nan 8.230 nan 0.000 0.463 96 A N 0.171 122.816 122.820 -0.293 0.000 1.851 96 A HA -0.208 4.114 4.320 0.003 0.000 0.216 96 A C 2.345 179.795 177.584 -0.225 0.000 1.195 96 A CA 2.716 54.673 52.037 -0.134 0.000 0.622 96 A CB -1.239 17.656 19.000 -0.175 0.000 0.831 96 A HN 0.506 nan 8.150 nan 0.000 0.444 97 T N -0.330 114.031 114.554 -0.322 0.000 2.701 97 T HA -0.015 4.337 4.350 0.003 0.000 0.263 97 T C 2.016 176.592 174.700 -0.208 0.000 1.040 97 T CA 1.491 63.421 62.100 -0.284 0.000 1.147 97 T CB -0.832 67.839 68.868 -0.328 0.000 0.865 97 T HN 0.600 nan 8.240 nan 0.000 0.426 98 G N 0.131 108.794 108.800 -0.229 0.000 2.442 98 G HA2 -0.296 3.666 3.960 0.003 0.000 0.219 98 G HA3 -0.296 3.666 3.960 0.003 0.000 0.219 98 G C 1.272 176.106 174.900 -0.110 0.000 1.141 98 G CA 1.230 46.214 45.100 -0.194 0.000 0.763 98 G HN 0.663 nan 8.290 nan 0.000 0.554 99 H N -0.028 118.916 119.070 -0.210 0.000 2.357 99 H HA 0.068 4.625 4.556 0.003 0.000 0.301 99 H C 2.621 177.883 175.328 -0.111 0.000 1.082 99 H CA 0.975 56.959 56.048 -0.108 0.000 1.342 99 H CB 0.002 29.787 29.762 0.039 0.000 1.389 99 H HN 0.349 nan 8.280 nan 0.000 0.511 100 I N 0.215 120.770 120.570 -0.024 0.000 2.226 100 I HA -0.234 3.937 4.170 0.003 0.000 0.245 100 I C 2.363 178.425 176.117 -0.093 0.000 1.100 100 I CA 0.604 61.828 61.300 -0.126 0.000 1.374 100 I CB -0.102 37.762 38.000 -0.226 0.000 1.057 100 I HN 0.318 nan 8.210 nan 0.000 0.413 101 L N 0.560 121.721 121.223 -0.103 0.000 2.093 101 L HA -0.171 4.170 4.340 0.003 0.000 0.208 101 L C 2.148 178.979 176.870 -0.066 0.000 1.085 101 L CA 1.694 56.465 54.840 -0.115 0.000 0.755 101 L CB -0.507 41.481 42.059 -0.118 0.000 0.904 101 L HN 0.167 nan 8.230 nan 0.000 0.435 102 L N -0.229 120.974 121.223 -0.033 0.000 2.049 102 L HA 0.134 4.476 4.340 0.003 0.000 0.203 102 L C 2.096 178.974 176.870 0.013 0.000 1.074 102 L CA 1.972 56.805 54.840 -0.013 0.000 0.749 102 L CB -0.703 41.338 42.059 -0.030 0.000 0.907 102 L HN 0.208 nan 8.230 nan 0.000 0.439 103 A N -0.963 121.891 122.820 0.057 0.000 2.390 103 A HA 0.508 4.830 4.320 0.003 0.000 0.232 103 A C 1.170 178.763 177.584 0.015 0.000 1.233 103 A CA 0.205 52.275 52.037 0.054 0.000 0.907 103 A CB -0.844 18.229 19.000 0.121 0.000 0.967 103 A HN 0.408 nan 8.150 nan 0.000 0.512 104 G N 0.853 109.648 108.800 -0.009 0.000 2.467 104 G HA2 0.418 4.380 3.960 0.003 0.000 0.257 104 G HA3 0.418 4.380 3.960 0.003 0.000 0.257 104 G C 0.450 175.348 174.900 -0.003 0.000 1.227 104 G CA 0.476 45.564 45.100 -0.020 0.000 0.835 104 G HN 0.563 nan 8.290 nan 0.000 0.556 105 S N 1.145 116.857 115.700 0.020 0.000 2.608 105 S HA 0.160 4.631 4.470 0.003 0.000 0.261 105 S C 1.075 175.702 174.600 0.046 0.000 1.314 105 S CA -0.388 57.834 58.200 0.038 0.000 0.992 105 S CB 1.311 64.541 63.200 0.050 0.000 0.935 105 S HN 0.587 nan 8.310 nan 0.000 0.564 106 E N 0.996 121.240 120.200 0.074 0.000 2.160 106 E HA -0.131 4.220 4.350 0.003 0.000 0.195 106 E C 2.275 178.949 176.600 0.124 0.000 0.991 106 E CA 1.496 57.972 56.400 0.127 0.000 0.810 106 E CB -1.033 28.756 29.700 0.149 0.000 0.742 106 E HN 0.786 nan 8.360 nan 0.000 0.466 107 A N 1.250 124.127 122.820 0.095 0.000 1.898 107 A HA -0.221 4.100 4.320 0.003 0.000 0.216 107 A C 2.151 179.786 177.584 0.086 0.000 1.181 107 A CA 1.478 53.568 52.037 0.088 0.000 0.620 107 A CB -0.444 18.602 19.000 0.077 0.000 0.819 107 A HN 0.226 nan 8.150 nan 0.000 0.442 108 Q N -0.315 119.548 119.800 0.104 0.000 2.083 108 Q HA -0.127 4.215 4.340 0.003 0.000 0.198 108 Q C 2.040 178.144 176.000 0.174 0.000 0.969 108 Q CA 1.496 57.414 55.803 0.193 0.000 0.838 108 Q CB -0.183 28.679 28.738 0.205 0.000 0.900 108 Q HN 0.632 nan 8.270 nan 0.000 0.436 109 K N 0.627 121.029 120.400 0.003 0.000 2.063 109 K HA -0.216 4.106 4.320 0.003 0.000 0.208 109 K C 2.037 178.553 176.600 -0.140 0.000 1.048 109 K CA 1.410 57.558 56.287 -0.231 0.000 0.928 109 K CB -0.038 32.055 32.500 -0.679 0.000 0.713 109 K HN 0.039 nan 8.250 nan 0.000 0.442 110 E N 1.115 121.362 120.200 0.077 0.000 2.150 110 E HA -0.112 4.240 4.350 0.003 0.000 0.193 110 E C 1.660 178.321 176.600 0.101 0.000 0.985 110 E CA 1.388 57.921 56.400 0.222 0.000 0.814 110 E CB -0.088 29.751 29.700 0.231 0.000 0.752 110 E HN 0.283 nan 8.360 nan 0.000 0.466 111 A N -1.068 121.755 122.820 0.005 0.000 1.970 111 A HA 0.029 4.350 4.320 0.003 0.000 0.216 111 A C 1.771 179.234 177.584 -0.202 0.000 1.170 111 A CA 1.091 53.039 52.037 -0.148 0.000 0.645 111 A CB -0.432 18.358 19.000 -0.350 0.000 0.816 111 A HN 0.336 nan 8.150 nan 0.000 0.447 112 F N -0.995 118.989 119.950 0.058 0.000 2.514 112 F HA 0.236 4.765 4.527 0.003 0.000 0.281 112 F C 1.930 177.718 175.800 -0.021 0.000 1.060 112 F CA 0.035 58.012 58.000 -0.038 0.000 1.397 112 F CB -0.159 38.723 39.000 -0.196 0.000 1.129 112 F HN -0.001 nan 8.300 nan 0.000 0.620 113 L N 0.584 121.890 121.223 0.139 0.000 2.042 113 L HA -0.143 4.199 4.340 0.003 0.000 0.210 113 L C -0.627 176.325 176.870 0.137 0.000 1.076 113 L CA 1.486 56.370 54.840 0.073 0.000 0.749 113 L CB -1.992 40.032 42.059 -0.059 0.000 0.893 113 L HN 0.072 nan 8.230 nan 0.000 0.432 114 P HA -0.191 nan 4.420 nan 0.000 0.215 114 P C 1.441 178.835 177.300 0.156 0.000 1.157 114 P CA 1.480 64.676 63.100 0.160 0.000 0.874 114 P CB 0.035 31.825 31.700 0.149 0.000 0.790 115 K N -0.862 119.645 120.400 0.178 0.000 2.097 115 K HA -0.042 4.279 4.320 0.003 0.000 0.205 115 K C 2.095 178.820 176.600 0.208 0.000 1.050 115 K CA 1.049 57.452 56.287 0.193 0.000 0.938 115 K CB -0.620 32.036 32.500 0.260 0.000 0.718 115 K HN 0.138 nan 8.250 nan 0.000 0.442 116 L N 0.305 121.655 121.223 0.212 0.000 2.056 116 L HA -0.135 4.206 4.340 0.003 0.000 0.207 116 L C 2.495 179.585 176.870 0.368 0.000 1.078 116 L CA 1.069 56.071 54.840 0.270 0.000 0.749 116 L CB -0.458 41.656 42.059 0.091 0.000 0.901 116 L HN 0.178 nan 8.230 nan 0.000 0.433 117 A N -0.332 122.633 122.820 0.242 0.000 2.067 117 A HA -0.151 4.171 4.320 0.003 0.000 0.219 117 A C 2.407 180.119 177.584 0.212 0.000 1.158 117 A CA 1.655 53.827 52.037 0.225 0.000 0.661 117 A CB -0.436 18.654 19.000 0.150 0.000 0.801 117 A HN 0.511 nan 8.150 nan 0.000 0.452 118 S N -2.527 113.278 115.700 0.175 0.000 2.524 118 S HA 0.385 4.856 4.470 0.003 0.000 0.216 118 S C 1.462 176.114 174.600 0.087 0.000 0.987 118 S CA 1.096 59.371 58.200 0.124 0.000 0.909 118 S CB -0.043 63.213 63.200 0.093 0.000 0.781 118 S HN 1.827 nan 8.310 nan 0.000 0.521 119 G N 1.322 110.174 108.800 0.086 0.000 2.176 119 G HA2 -0.259 3.702 3.960 0.003 0.000 0.253 119 G HA3 -0.259 3.702 3.960 0.003 0.000 0.253 119 G C 0.743 175.627 174.900 -0.028 0.000 0.979 119 G CA 0.391 45.413 45.100 -0.131 0.000 0.641 119 G HN 0.443 nan 8.290 nan 0.000 0.530 120 E N 0.090 120.329 120.200 0.065 0.000 2.110 120 E HA 0.182 4.533 4.350 0.003 0.000 0.193 120 E C 1.469 178.147 176.600 0.129 0.000 0.988 120 E CA 1.426 57.876 56.400 0.084 0.000 0.804 120 E CB -0.073 29.680 29.700 0.089 0.000 0.745 120 E HN 1.231 nan 8.360 nan 0.000 0.458 121 A N 0.953 123.877 122.820 0.174 0.000 2.343 121 A HA 0.575 4.896 4.320 0.003 0.000 0.308 121 A C -0.473 177.265 177.584 0.257 0.000 1.092 121 A CA -0.599 51.564 52.037 0.210 0.000 0.751 121 A CB 0.903 20.049 19.000 0.243 0.000 1.203 121 A HN 0.043 nan 8.150 nan 0.000 0.452 122 L N 1.999 123.366 121.223 0.240 0.000 2.357 122 L HA 0.632 4.974 4.340 0.003 0.000 0.273 122 L C 0.949 177.924 176.870 0.175 0.000 1.080 122 L CA -0.551 54.489 54.840 0.332 0.000 0.803 122 L CB 1.558 43.747 42.059 0.216 0.000 1.174 122 L HN 0.801 nan 8.230 nan 0.000 0.443 123 G N 0.865 109.776 108.800 0.186 0.000 2.388 123 G HA2 0.657 4.619 3.960 0.003 0.000 0.330 123 G HA3 0.657 4.619 3.960 0.003 0.000 0.330 123 G C -1.069 173.744 174.900 -0.145 0.000 1.142 123 G CA -0.369 44.636 45.100 -0.158 0.000 0.908 123 G HN 0.733 nan 8.290 nan 0.000 0.473 124 A N 1.194 123.844 122.820 -0.284 0.000 2.342 124 A HA 0.678 4.999 4.320 0.003 0.000 0.323 124 A C -1.752 175.850 177.584 0.029 0.000 1.125 124 A CA -0.663 51.283 52.037 -0.151 0.000 0.785 124 A CB 1.275 20.076 19.000 -0.331 0.000 1.221 124 A HN 0.759 nan 8.150 nan 0.000 0.463 125 W N 2.677 123.933 121.300 -0.073 0.000 2.336 125 W HA 0.572 5.233 4.660 0.002 0.000 0.315 125 W C 0.203 176.738 176.519 0.026 0.000 1.016 125 W CA -0.483 56.840 57.345 -0.036 0.000 1.318 125 W CB 1.539 30.982 29.460 -0.028 0.000 1.247 125 W HN 0.864 nan 8.180 nan 0.000 0.414 126 G N 5.886 114.597 108.800 -0.147 0.000 2.607 126 G HA2 0.363 4.324 3.960 0.003 0.000 0.332 126 G HA3 0.363 4.324 3.960 0.003 0.000 0.332 126 G C -0.559 174.119 174.900 -0.370 0.000 1.046 126 G CA -0.294 44.708 45.100 -0.162 0.000 1.099 126 G HN 0.641 nan 8.290 nan 0.000 0.451 127 L N 2.767 123.742 121.223 -0.413 0.000 2.614 127 L HA 0.343 4.684 4.340 0.003 0.000 0.185 127 L C 1.781 178.562 176.870 -0.147 0.000 1.098 127 L CA 0.958 55.554 54.840 -0.406 0.000 0.852 127 L CB -0.063 41.596 42.059 -0.666 0.000 1.213 127 L HN 0.433 nan 8.230 nan 0.000 0.491 128 T N -0.332 114.185 114.554 -0.061 0.000 2.940 128 T HA 0.274 4.626 4.350 0.003 0.000 0.309 128 T C -0.015 174.645 174.700 -0.067 0.000 1.056 128 T CA -0.287 61.804 62.100 -0.016 0.000 1.137 128 T CB 0.525 69.427 68.868 0.056 0.000 0.976 128 T HN 0.400 nan 8.240 nan 0.000 0.547 129 E N 2.721 122.874 120.200 -0.079 0.000 2.359 129 E HA 0.302 4.653 4.350 0.003 0.000 0.266 129 E C -2.007 174.506 176.600 -0.145 0.000 0.920 129 E CA -2.646 53.688 56.400 -0.111 0.000 0.788 129 E CB 2.092 31.746 29.700 -0.078 0.000 1.279 129 E HN 0.293 nan 8.360 nan 0.000 0.438 130 P HA -0.114 nan 4.420 nan 0.000 0.216 130 P C 0.887 178.133 177.300 -0.090 0.000 1.150 130 P CA 1.173 64.176 63.100 -0.160 0.000 0.837 130 P CB 0.184 31.807 31.700 -0.129 0.000 0.786 131 G N -1.804 106.956 108.800 -0.067 0.000 3.189 131 G HA2 0.189 4.150 3.960 0.003 0.000 0.225 131 G HA3 0.189 4.150 3.960 0.003 0.000 0.225 131 G C -0.250 174.632 174.900 -0.031 0.000 1.159 131 G CA 0.231 45.306 45.100 -0.041 0.000 0.763 131 G HN 0.386 nan 8.290 nan 0.000 0.549 132 S N -2.115 113.565 115.700 -0.033 0.000 2.582 132 S HA 0.609 5.081 4.470 0.003 0.000 0.287 132 S C 0.138 174.738 174.600 0.001 0.000 1.146 132 S CA 0.029 58.221 58.200 -0.014 0.000 0.941 132 S CB 1.396 64.583 63.200 -0.022 0.000 1.115 132 S HN 0.400 nan 8.310 nan 0.000 0.458 133 G N 1.457 110.276 108.800 0.031 0.000 2.561 133 G HA2 0.227 4.188 3.960 0.003 0.000 0.197 133 G HA3 0.227 4.188 3.960 0.003 0.000 0.197 133 G C 1.052 176.000 174.900 0.080 0.000 1.250 133 G CA 0.434 45.572 45.100 0.063 0.000 0.703 133 G HN 0.697 nan 8.290 nan 0.000 0.625 134 S N 0.726 116.469 115.700 0.072 0.000 2.402 134 S HA -0.036 4.435 4.470 0.003 0.000 0.229 134 S C 1.052 175.698 174.600 0.076 0.000 1.021 134 S CA 1.113 59.358 58.200 0.075 0.000 0.974 134 S CB -0.054 63.182 63.200 0.059 0.000 0.800 134 S HN 0.397 nan 8.310 nan 0.000 0.484 135 D N 1.114 121.544 120.400 0.050 0.000 2.943 135 D HA 0.517 5.159 4.640 0.003 0.000 0.249 135 D C 1.040 177.350 176.300 0.017 0.000 1.231 135 D CA -0.022 53.994 54.000 0.025 0.000 0.979 135 D CB -0.025 40.774 40.800 -0.002 0.000 1.053 135 D HN 0.137 nan 8.370 nan 0.000 0.504 136 A N 1.597 124.472 122.820 0.091 0.000 1.948 136 A HA -0.154 4.167 4.320 0.003 0.000 0.220 136 A C 2.208 179.794 177.584 0.002 0.000 1.177 136 A CA 1.716 53.833 52.037 0.133 0.000 0.636 136 A CB -0.604 18.602 19.000 0.343 0.000 0.815 136 A HN 0.508 nan 8.150 nan 0.000 0.449 137 A N -0.780 121.873 122.820 -0.277 0.000 2.225 137 A HA 0.321 4.643 4.320 0.003 0.000 0.215 137 A C 1.749 179.166 177.584 -0.278 0.000 1.164 137 A CA 1.297 52.975 52.037 -0.598 0.000 0.710 137 A CB -0.638 17.851 19.000 -0.852 0.000 0.780 137 A HN 1.146 nan 8.150 nan 0.000 0.473 138 A N -0.003 122.723 122.820 -0.156 0.000 2.734 138 A HA 0.539 4.860 4.320 0.003 0.000 0.279 138 A C 0.408 177.949 177.584 -0.072 0.000 1.386 138 A CA -0.504 51.471 52.037 -0.103 0.000 0.987 138 A CB -0.619 18.336 19.000 -0.074 0.000 1.041 138 A HN 0.418 nan 8.150 nan 0.000 0.569 139 L N -0.449 120.731 121.223 -0.071 0.000 2.483 139 L HA 0.088 4.429 4.340 0.003 0.000 0.276 139 L C 1.286 178.129 176.870 -0.044 0.000 1.213 139 L CA 0.133 54.944 54.840 -0.049 0.000 0.843 139 L CB 0.532 42.569 42.059 -0.036 0.000 1.107 139 L HN 0.375 nan 8.230 nan 0.000 0.487 140 K N 0.170 120.545 120.400 -0.041 0.000 2.367 140 K HA 0.117 4.438 4.320 0.003 0.000 0.195 140 K C 0.289 176.869 176.600 -0.034 0.000 1.060 140 K CA -0.043 56.222 56.287 -0.036 0.000 1.022 140 K CB 0.510 32.988 32.500 -0.037 0.000 0.894 140 K HN 0.614 nan 8.250 nan 0.000 0.540 141 T N 2.856 117.386 114.554 -0.039 0.000 2.928 141 T HA 0.056 4.407 4.350 0.003 0.000 0.305 141 T C -0.115 174.564 174.700 -0.035 0.000 1.035 141 T CA 0.597 62.671 62.100 -0.044 0.000 1.145 141 T CB 0.490 69.326 68.868 -0.052 0.000 0.963 141 T HN 0.053 nan 8.240 nan 0.000 0.545 142 K N 1.120 121.496 120.400 -0.041 0.000 2.375 142 K HA 0.727 5.048 4.320 0.003 0.000 0.249 142 K C -0.975 175.595 176.600 -0.050 0.000 0.942 142 K CA -1.016 55.258 56.287 -0.021 0.000 0.806 142 K CB 2.300 34.799 32.500 -0.002 0.000 1.227 142 K HN 0.559 nan 8.250 nan 0.000 0.430 143 A N 1.912 124.730 122.820 -0.004 0.000 2.311 143 A HA 0.284 4.605 4.320 0.003 0.000 0.306 143 A C -1.002 176.748 177.584 0.276 0.000 1.189 143 A CA -0.557 51.472 52.037 -0.013 0.000 0.791 143 A CB 0.786 19.642 19.000 -0.240 0.000 1.172 143 A HN 0.798 nan 8.150 nan 0.000 0.481 144 E N 2.212 122.560 120.200 0.246 0.000 2.156 144 E HA 0.348 4.700 4.350 0.003 0.000 0.279 144 E C -0.572 176.094 176.600 0.111 0.000 0.965 144 E CA -0.807 55.705 56.400 0.186 0.000 0.789 144 E CB 0.828 30.570 29.700 0.069 0.000 1.098 144 E HN 0.426 nan 8.360 nan 0.000 0.397 145 K N 3.349 123.650 120.400 -0.165 0.000 2.378 145 K HA 0.155 4.477 4.320 0.003 0.000 0.288 145 K C -1.215 175.170 176.600 -0.358 0.000 1.057 145 K CA -0.045 55.815 56.287 -0.712 0.000 0.971 145 K CB 0.471 32.530 32.500 -0.736 0.000 0.975 145 K HN 0.262 nan 8.250 nan 0.000 0.475 146 V N 2.871 122.591 119.914 -0.323 0.000 3.158 146 V HA 0.324 4.445 4.120 0.003 0.000 0.315 146 V C -0.312 175.722 176.094 -0.101 0.000 1.148 146 V CA -1.117 61.109 62.300 -0.123 0.000 1.042 146 V CB 1.784 33.617 31.823 0.016 0.000 1.101 146 V HN 0.779 nan 8.190 nan 0.000 0.448 147 E N 0.648 120.822 120.200 -0.045 0.000 2.220 147 E HA 0.414 4.765 4.350 0.003 0.000 0.272 147 E C 0.932 177.563 176.600 0.051 0.000 1.099 147 E CA 0.995 57.381 56.400 -0.024 0.000 0.907 147 E CB 0.047 29.726 29.700 -0.035 0.000 1.022 147 E HN 1.016 nan 8.360 nan 0.000 0.428 148 G N 2.678 111.531 108.800 0.089 0.000 2.213 148 G HA2 -0.184 3.777 3.960 0.003 0.000 0.226 148 G HA3 -0.184 3.777 3.960 0.003 0.000 0.226 148 G C 0.477 175.584 174.900 0.344 0.000 0.992 148 G CA -0.276 44.953 45.100 0.215 0.000 0.632 148 G HN 1.122 nan 8.290 nan 0.000 0.511 149 G N -1.608 107.338 108.800 0.244 0.000 2.601 149 G HA2 0.475 4.437 3.960 0.003 0.000 0.080 149 G HA3 0.475 4.437 3.960 0.003 0.000 0.080 149 G C -1.438 173.424 174.900 -0.063 0.000 1.046 149 G CA 0.292 45.461 45.100 0.115 0.000 1.143 149 G HN 0.906 nan 8.290 nan 0.000 0.507 150 W N -0.250 120.977 121.300 -0.122 0.000 3.047 150 W HA 0.846 5.507 4.660 0.002 0.000 0.341 150 W C -0.453 175.997 176.519 -0.115 0.000 1.225 150 W CA -0.776 56.511 57.345 -0.096 0.000 1.150 150 W CB 1.475 30.814 29.460 -0.202 0.000 1.470 150 W HN 0.266 nan 8.180 nan 0.000 0.578 151 R N 1.895 122.488 120.500 0.155 0.000 2.439 151 R HA 0.590 4.932 4.340 0.003 0.000 0.310 151 R C -1.243 175.019 176.300 -0.063 0.000 0.955 151 R CA -0.916 55.214 56.100 0.049 0.000 0.853 151 R CB 1.268 31.605 30.300 0.063 0.000 1.171 151 R HN 0.511 nan 8.270 nan 0.000 0.449 152 L N 2.991 124.121 121.223 -0.154 0.000 2.317 152 L HA 0.510 4.852 4.340 0.003 0.000 0.281 152 L C -0.028 176.768 176.870 -0.124 0.000 1.024 152 L CA -0.619 54.098 54.840 -0.204 0.000 0.810 152 L CB 1.479 43.345 42.059 -0.323 0.000 1.240 152 L HN 0.393 nan 8.230 nan 0.000 0.427 153 N N 2.212 120.853 118.700 -0.098 0.000 2.425 153 N HA 0.718 5.459 4.740 0.003 0.000 0.289 153 N C -0.548 174.926 175.510 -0.060 0.000 1.074 153 N CA -0.267 52.743 53.050 -0.066 0.000 0.905 153 N CB 2.747 41.208 38.487 -0.044 0.000 1.586 153 N HN 0.849 nan 8.380 nan 0.000 0.490 154 G N 0.171 108.938 108.800 -0.055 0.000 2.343 154 G HA2 0.227 4.189 3.960 0.003 0.000 0.289 154 G HA3 0.227 4.189 3.960 0.003 0.000 0.289 154 G C -1.737 173.133 174.900 -0.050 0.000 1.295 154 G CA -0.535 44.535 45.100 -0.051 0.000 0.869 154 G HN 0.320 nan 8.290 nan 0.000 0.522 155 T N 1.131 115.654 114.554 -0.052 0.000 2.886 155 T HA 0.688 5.039 4.350 0.003 0.000 0.292 155 T C -0.852 173.809 174.700 -0.066 0.000 1.012 155 T CA -0.746 61.321 62.100 -0.055 0.000 0.982 155 T CB 1.885 70.718 68.868 -0.058 0.000 1.018 155 T HN 0.452 nan 8.240 nan 0.000 0.451 156 K N 2.355 122.719 120.400 -0.060 0.000 2.270 156 K HA 0.551 4.873 4.320 0.003 0.000 0.255 156 K C -0.561 175.983 176.600 -0.094 0.000 0.936 156 K CA -0.834 55.413 56.287 -0.066 0.000 0.809 156 K CB 2.509 34.991 32.500 -0.031 0.000 1.131 156 K HN 0.515 nan 8.250 nan 0.000 0.427 157 Q N 1.019 120.722 119.800 -0.161 0.000 2.312 157 Q HA 0.425 4.767 4.340 0.003 0.000 0.263 157 Q C -0.849 175.044 176.000 -0.179 0.000 0.995 157 Q CA -0.238 55.356 55.803 -0.349 0.000 0.853 157 Q CB 0.595 28.925 28.738 -0.681 0.000 1.300 157 Q HN 0.568 nan 8.270 nan 0.000 0.448 158 F N 2.916 122.894 119.950 0.046 0.000 2.969 158 F HA -0.223 4.305 4.527 0.002 0.000 0.273 158 F C -0.376 175.466 175.800 0.069 0.000 0.986 158 F CA -0.496 57.536 58.000 0.053 0.000 0.926 158 F CB -1.033 37.996 39.000 0.048 0.000 0.887 158 F HN 0.395 nan 8.300 nan 0.000 0.816 159 I N 0.924 121.628 120.570 0.224 0.000 2.325 159 I HA 0.113 4.284 4.170 0.003 0.000 0.291 159 I C 0.935 177.148 176.117 0.159 0.000 1.019 159 I CA -0.237 61.172 61.300 0.182 0.000 1.302 159 I CB 0.819 38.914 38.000 0.157 0.000 1.401 159 I HN 0.030 nan 8.210 nan 0.000 0.485 160 T N 6.936 121.582 114.554 0.152 0.000 2.817 160 T HA 0.152 4.504 4.350 0.003 0.000 0.295 160 T C 0.752 175.500 174.700 0.079 0.000 0.958 160 T CA 0.088 62.257 62.100 0.115 0.000 1.157 160 T CB 0.367 69.304 68.868 0.115 0.000 0.898 160 T HN 0.554 nan 8.240 nan 0.000 0.536 161 Q N 0.574 120.395 119.800 0.036 0.000 2.385 161 Q HA -0.182 4.159 4.340 0.003 0.000 0.215 161 Q C 1.677 177.653 176.000 -0.040 0.000 0.671 161 Q CA 1.139 56.914 55.803 -0.047 0.000 1.335 161 Q CB -1.870 26.857 28.738 -0.019 0.000 1.425 161 Q HN 0.980 nan 8.270 nan 0.000 0.781 162 G N -0.088 108.745 108.800 0.055 0.000 2.475 162 G HA2 -0.316 3.645 3.960 0.003 0.000 0.220 162 G HA3 -0.316 3.645 3.960 0.003 0.000 0.220 162 G C 1.269 176.294 174.900 0.208 0.000 1.125 162 G CA 1.435 46.637 45.100 0.171 0.000 0.755 162 G HN 0.701 nan 8.290 nan 0.000 0.565 163 S N -0.414 115.346 115.700 0.100 0.000 2.503 163 S HA 0.093 4.564 4.470 0.003 0.000 0.215 163 S C 1.945 176.596 174.600 0.084 0.000 1.003 163 S CA 0.990 59.254 58.200 0.107 0.000 0.910 163 S CB 0.340 63.582 63.200 0.069 0.000 0.790 163 S HN 0.699 nan 8.310 nan 0.000 0.514 164 V N -1.480 118.424 119.914 -0.016 0.000 3.578 164 V HA 0.684 4.805 4.120 0.003 0.000 0.290 164 V C 0.802 176.934 176.094 0.064 0.000 1.376 164 V CA -0.313 61.998 62.300 0.019 0.000 1.083 164 V CB -0.779 30.877 31.823 -0.277 0.000 0.911 164 V HN 0.548 nan 8.190 nan 0.000 0.433 165 A N 0.997 123.783 122.820 -0.057 0.000 2.462 165 A HA 0.615 4.936 4.320 0.003 0.000 0.243 165 A C 1.396 178.930 177.584 -0.085 0.000 1.076 165 A CA 0.483 52.394 52.037 -0.211 0.000 0.773 165 A CB 0.586 19.142 19.000 -0.741 0.000 1.010 165 A HN 0.717 nan 8.150 nan 0.000 0.493 166 G N 0.506 109.303 108.800 -0.004 0.000 3.020 166 G HA2 0.425 4.386 3.960 0.003 0.000 0.217 166 G HA3 0.425 4.386 3.960 0.003 0.000 0.217 166 G C -0.103 174.879 174.900 0.136 0.000 1.144 166 G CA 0.422 45.616 45.100 0.157 0.000 0.760 166 G HN 0.693 nan 8.290 nan 0.000 0.548 167 V N 0.464 120.290 119.914 -0.147 0.000 2.733 167 V HA 0.518 4.640 4.120 0.003 0.000 0.306 167 V C -1.572 174.192 176.094 -0.549 0.000 1.084 167 V CA -1.046 61.080 62.300 -0.290 0.000 0.905 167 V CB 1.704 33.346 31.823 -0.301 0.000 1.010 167 V HN 0.188 nan 8.190 nan 0.000 0.424 168 Y N 2.665 122.596 120.300 -0.615 0.000 2.485 168 Y HA 0.767 5.318 4.550 0.002 0.000 0.345 168 Y C -0.111 175.318 175.900 -0.784 0.000 0.998 168 Y CA -1.065 56.625 58.100 -0.683 0.000 1.059 168 Y CB 2.358 40.301 38.460 -0.861 0.000 1.234 168 Y HN 0.323 nan 8.280 nan 0.000 0.461 169 V N 3.763 123.501 119.914 -0.292 0.000 2.447 169 V HA 0.460 4.581 4.120 0.003 0.000 0.292 169 V C -1.017 174.974 176.094 -0.172 0.000 1.021 169 V CA -0.755 61.394 62.300 -0.250 0.000 0.850 169 V CB 1.412 33.158 31.823 -0.129 0.000 1.005 169 V HN 0.537 nan 8.190 nan 0.000 0.426 170 V N 5.914 125.798 119.914 -0.049 0.000 2.495 170 V HA 0.543 4.665 4.120 0.003 0.000 0.298 170 V C -0.122 175.978 176.094 0.011 0.000 1.031 170 V CA -0.669 61.621 62.300 -0.017 0.000 0.871 170 V CB 1.923 33.827 31.823 0.135 0.000 0.988 170 V HN 0.771 nan 8.190 nan 0.000 0.432 171 M N 4.201 123.740 119.600 -0.101 0.000 2.144 171 M HA 0.741 5.222 4.480 0.003 0.000 0.356 171 M C -0.024 176.288 176.300 0.020 0.000 1.217 171 M CA 0.007 55.289 55.300 -0.031 0.000 1.087 171 M CB 1.195 33.730 32.600 -0.109 0.000 1.609 171 M HN 0.846 nan 8.290 nan 0.000 0.467 172 A N 2.684 125.563 122.820 0.099 0.000 2.549 172 A HA 0.826 5.148 4.320 0.003 0.000 0.297 172 A C -0.935 176.701 177.584 0.087 0.000 1.061 172 A CA -0.970 51.098 52.037 0.053 0.000 0.690 172 A CB 1.171 20.149 19.000 -0.036 0.000 1.287 172 A HN 0.679 nan 8.150 nan 0.000 0.402 173 R N 0.937 121.464 120.500 0.046 0.000 2.421 173 R HA 0.373 4.715 4.340 0.003 0.000 0.305 173 R C 1.006 177.367 176.300 0.100 0.000 1.039 173 R CA 1.316 57.451 56.100 0.057 0.000 1.003 173 R CB 0.174 30.489 30.300 0.024 0.000 0.959 173 R HN 0.874 nan 8.270 nan 0.000 0.427 174 T N -1.007 113.631 114.554 0.140 0.000 3.026 174 T HA 0.251 4.602 4.350 0.003 0.000 0.245 174 T C -0.145 174.673 174.700 0.197 0.000 1.004 174 T CA -0.078 62.161 62.100 0.233 0.000 1.069 174 T CB 0.237 69.281 68.868 0.293 0.000 1.005 174 T HN 0.490 nan 8.240 nan 0.000 0.472 175 D N 2.291 122.773 120.400 0.138 0.000 2.646 175 D HA 0.427 5.069 4.640 0.003 0.000 0.245 175 D C -3.077 173.260 176.300 0.063 0.000 1.099 175 D CA -1.734 52.329 54.000 0.105 0.000 0.849 175 D CB 2.293 43.159 40.800 0.110 0.000 1.448 175 D HN 0.062 nan 8.370 nan 0.000 0.489 176 P HA 0.190 nan 4.420 nan 0.000 0.268 176 P C -2.412 174.892 177.300 0.006 0.000 1.204 176 P CA -0.681 62.430 63.100 0.018 0.000 0.768 176 P CB 0.062 31.771 31.700 0.015 0.000 0.842 177 P HA 0.225 nan 4.420 nan 0.000 0.276 177 P C -1.962 175.316 177.300 -0.036 0.000 1.244 177 P CA -1.222 61.852 63.100 -0.043 0.000 0.801 177 P CB -0.213 31.431 31.700 -0.093 0.000 1.006 178 P HA -0.034 nan 4.420 nan 0.000 0.206 178 P C 0.318 177.597 177.300 -0.036 0.000 1.212 178 P CA 0.794 63.879 63.100 -0.025 0.000 0.919 178 P CB -0.148 31.542 31.700 -0.016 0.000 0.755 179 S N -0.163 115.509 115.700 -0.048 0.000 2.610 179 S HA 0.231 4.702 4.470 0.003 0.000 0.273 179 S C -1.844 172.716 174.600 -0.068 0.000 1.274 179 S CA -1.635 56.536 58.200 -0.048 0.000 1.023 179 S CB -0.061 63.115 63.200 -0.041 0.000 0.962 179 S HN -0.008 nan 8.310 nan 0.000 0.523 180 P HA 0.055 nan 4.420 nan 0.000 0.259 180 P C 0.272 177.527 177.300 -0.076 0.000 1.307 180 P CA 0.528 63.591 63.100 -0.062 0.000 0.768 180 P CB 0.072 31.746 31.700 -0.043 0.000 1.199 181 E N 0.998 121.144 120.200 -0.090 0.000 2.357 181 E HA 0.029 4.381 4.350 0.003 0.000 0.202 181 E C 1.118 177.612 176.600 -0.176 0.000 0.855 181 E CA -0.141 56.202 56.400 -0.095 0.000 1.048 181 E CB 0.313 29.980 29.700 -0.054 0.000 1.037 181 E HN 0.102 nan 8.360 nan 0.000 0.499 182 R N 1.437 121.796 120.500 -0.235 0.000 4.792 182 R HA 0.195 4.537 4.340 0.003 0.000 0.205 182 R C 0.625 176.579 176.300 -0.577 0.000 1.875 182 R CA -0.058 55.724 56.100 -0.530 0.000 1.588 182 R CB -0.049 30.036 30.300 -0.359 0.000 1.401 182 R HN -0.007 nan 8.270 nan 0.000 0.834 183 K N 0.770 120.908 120.400 -0.437 0.000 2.288 183 K HA -0.121 4.200 4.320 0.003 0.000 0.201 183 K C 1.093 177.465 176.600 -0.379 0.000 1.048 183 K CA 1.279 57.374 56.287 -0.321 0.000 0.956 183 K CB -0.136 32.218 32.500 -0.242 0.000 0.746 183 K HN 0.644 nan 8.250 nan 0.000 0.461 184 H N 0.264 119.122 119.070 -0.353 0.000 2.541 184 H HA -0.055 4.502 4.556 0.002 0.000 0.289 184 H C 0.478 175.666 175.328 -0.234 0.000 1.054 184 H CA 0.509 56.216 56.048 -0.568 0.000 1.250 184 H CB -0.379 29.077 29.762 -0.510 0.000 1.369 184 H HN 0.108 nan 8.280 nan 0.000 0.578 185 Q N 0.091 119.882 119.800 -0.016 0.000 2.271 185 Q HA 0.414 4.755 4.340 0.003 0.000 0.258 185 Q C 0.276 176.327 176.000 0.085 0.000 0.936 185 Q CA -0.096 55.835 55.803 0.214 0.000 0.909 185 Q CB 1.070 29.930 28.738 0.204 0.000 1.253 185 Q HN 0.672 nan 8.270 nan 0.000 0.440 186 G N 3.516 112.402 108.800 0.143 0.000 2.184 186 G HA2 -0.177 3.785 3.960 0.003 0.000 0.206 186 G HA3 -0.177 3.785 3.960 0.003 0.000 0.206 186 G C -0.107 174.849 174.900 0.093 0.000 0.995 186 G CA -0.249 44.908 45.100 0.096 0.000 0.651 186 G HN 0.572 nan 8.290 nan 0.000 0.511 187 I N 1.642 122.279 120.570 0.112 0.000 2.428 187 I HA 0.599 4.770 4.170 0.003 0.000 0.296 187 I C 0.316 176.496 176.117 0.106 0.000 0.985 187 I CA -0.498 60.866 61.300 0.108 0.000 1.260 187 I CB 1.823 39.902 38.000 0.132 0.000 1.389 187 I HN 0.079 nan 8.210 nan 0.000 0.484 188 S N 3.208 118.943 115.700 0.058 0.000 2.599 188 S HA 0.822 5.293 4.470 0.003 0.000 0.287 188 S C -0.701 173.811 174.600 -0.147 0.000 1.105 188 S CA -0.682 57.456 58.200 -0.103 0.000 0.899 188 S CB 2.104 65.140 63.200 -0.274 0.000 1.100 188 S HN 0.703 nan 8.310 nan 0.000 0.482 189 A N 1.375 123.962 122.820 -0.389 0.000 2.350 189 A HA 0.891 5.213 4.320 0.003 0.000 0.324 189 A C -1.548 175.611 177.584 -0.708 0.000 1.118 189 A CA -0.483 51.356 52.037 -0.330 0.000 0.783 189 A CB 0.385 19.235 19.000 -0.248 0.000 1.236 189 A HN 0.580 nan 8.150 nan 0.000 0.457 190 F N 0.702 120.518 119.950 -0.223 0.000 2.539 190 F HA 0.639 5.167 4.527 0.002 0.000 0.318 190 F C 0.444 176.190 175.800 -0.091 0.000 1.135 190 F CA -0.484 57.425 58.000 -0.150 0.000 0.915 190 F CB 2.280 41.212 39.000 -0.114 0.000 1.176 190 F HN 0.707 nan 8.300 nan 0.000 0.440 191 A N 4.291 127.089 122.820 -0.037 0.000 2.304 191 A HA 0.933 5.255 4.320 0.003 0.000 0.323 191 A C -1.263 176.269 177.584 -0.087 0.000 1.195 191 A CA -0.472 51.345 52.037 -0.367 0.000 0.826 191 A CB 0.475 18.999 19.000 -0.793 0.000 1.184 191 A HN 0.759 nan 8.150 nan 0.000 0.496 192 F N -0.523 119.315 119.950 -0.186 0.000 2.719 192 F HA 0.745 5.273 4.527 0.002 0.000 0.309 192 F C -1.342 174.563 175.800 0.174 0.000 1.138 192 F CA -1.674 56.413 58.000 0.145 0.000 0.943 192 F CB 0.621 39.710 39.000 0.149 0.000 1.304 192 F HN 0.385 nan 8.300 nan 0.000 0.445 193 F N 1.327 121.601 119.950 0.541 0.000 2.406 193 F HA 0.426 4.955 4.527 0.003 0.000 0.327 193 F C 1.177 177.245 175.800 0.447 0.000 1.153 193 F CA -0.448 57.789 58.000 0.395 0.000 1.218 193 F CB 0.593 39.774 39.000 0.301 0.000 1.215 193 F HN 0.648 nan 8.300 nan 0.000 0.570 194 R N 4.251 125.104 120.500 0.589 0.000 2.501 194 R HA 0.024 4.365 4.340 0.003 0.000 0.319 194 R C -2.417 174.102 176.300 0.365 0.000 0.913 194 R CA -1.009 55.387 56.100 0.494 0.000 1.104 194 R CB -0.338 30.228 30.300 0.444 0.000 0.901 194 R HN 0.308 nan 8.270 nan 0.000 0.407 195 P HA 0.101 nan 4.420 nan 0.000 0.282 195 P C -0.503 176.870 177.300 0.122 0.000 1.249 195 P CA -0.287 62.927 63.100 0.190 0.000 0.806 195 P CB 1.165 32.931 31.700 0.110 0.000 0.984 196 E N 1.525 121.786 120.200 0.102 0.000 2.204 196 E HA -0.117 4.234 4.350 0.003 0.000 0.194 196 E C 0.571 177.201 176.600 0.051 0.000 0.989 196 E CA 0.964 57.408 56.400 0.073 0.000 0.824 196 E CB 0.062 29.799 29.700 0.061 0.000 0.756 196 E HN 0.533 nan 8.360 nan 0.000 0.477 197 R N -2.244 118.283 120.500 0.044 0.000 2.707 197 R HA 0.565 4.906 4.340 0.003 0.000 0.272 197 R C 0.382 176.687 176.300 0.007 0.000 1.011 197 R CA -0.317 55.797 56.100 0.023 0.000 0.893 197 R CB 1.389 31.701 30.300 0.021 0.000 1.233 197 R HN -0.003 nan 8.270 nan 0.000 0.464 198 G N 0.234 109.027 108.800 -0.010 0.000 2.259 198 G HA2 -0.209 3.753 3.960 0.003 0.000 0.217 198 G HA3 -0.209 3.753 3.960 0.003 0.000 0.217 198 G C -0.718 174.149 174.900 -0.055 0.000 1.001 198 G CA 0.138 45.216 45.100 -0.037 0.000 0.627 198 G HN 0.523 nan 8.290 nan 0.000 0.501 199 L N 1.696 122.891 121.223 -0.047 0.000 2.319 199 L HA 0.800 5.142 4.340 0.003 0.000 0.281 199 L C -0.427 176.421 176.870 -0.035 0.000 1.005 199 L CA -1.067 53.733 54.840 -0.067 0.000 0.828 199 L CB 1.153 43.138 42.059 -0.124 0.000 1.227 199 L HN 0.134 nan 8.230 nan 0.000 0.415 200 K N 4.637 125.021 120.400 -0.027 0.000 2.307 200 K HA 0.602 4.923 4.320 0.003 0.000 0.263 200 K C -1.184 175.421 176.600 0.008 0.000 0.973 200 K CA -0.832 55.453 56.287 -0.002 0.000 0.846 200 K CB 2.300 34.800 32.500 -0.001 0.000 1.100 200 K HN 0.402 nan 8.250 nan 0.000 0.438 201 V N 2.678 122.610 119.914 0.031 0.000 2.432 201 V HA 0.263 4.385 4.120 0.003 0.000 0.275 201 V C 0.921 177.043 176.094 0.048 0.000 1.043 201 V CA -0.651 61.679 62.300 0.052 0.000 0.925 201 V CB 1.257 33.129 31.823 0.082 0.000 0.985 201 V HN 0.941 nan 8.190 nan 0.000 0.466 202 G N 4.379 113.208 108.800 0.048 0.000 2.653 202 G HA2 0.293 4.254 3.960 0.003 0.000 0.265 202 G HA3 0.293 4.254 3.960 0.003 0.000 0.265 202 G C 0.035 174.969 174.900 0.058 0.000 1.237 202 G CA -0.691 44.437 45.100 0.046 0.000 0.946 202 G HN 0.673 nan 8.290 nan 0.000 0.522 203 R N -0.046 120.488 120.500 0.055 0.000 2.643 203 R HA 0.103 4.445 4.340 0.003 0.000 0.270 203 R C 0.104 176.447 176.300 0.071 0.000 1.061 203 R CA -0.091 56.045 56.100 0.059 0.000 1.107 203 R CB 0.629 30.961 30.300 0.052 0.000 0.999 203 R HN 0.426 nan 8.270 nan 0.000 0.460 204 K N 2.375 122.817 120.400 0.070 0.000 2.491 204 K HA -0.105 4.217 4.320 0.003 0.000 0.279 204 K C 0.016 176.661 176.600 0.074 0.000 1.026 204 K CA 0.641 56.972 56.287 0.074 0.000 1.070 204 K CB 0.278 32.819 32.500 0.068 0.000 0.887 204 K HN 0.438 nan 8.250 nan 0.000 0.481 205 E N 2.268 122.521 120.200 0.088 0.000 2.343 205 E HA -0.001 4.350 4.350 0.003 0.000 0.269 205 E C -0.484 176.146 176.600 0.049 0.000 1.047 205 E CA -0.418 56.033 56.400 0.085 0.000 0.874 205 E CB 0.749 30.529 29.700 0.133 0.000 1.033 205 E HN 0.279 nan 8.360 nan 0.000 0.409 206 E N 3.281 123.504 120.200 0.040 0.000 2.259 206 E HA 0.177 4.529 4.350 0.003 0.000 0.281 206 E C -0.638 175.961 176.600 -0.002 0.000 1.037 206 E CA 0.050 56.463 56.400 0.021 0.000 0.854 206 E CB 0.998 30.712 29.700 0.024 0.000 1.051 206 E HN 0.320 nan 8.360 nan 0.000 0.409 207 K N 1.683 122.074 120.400 -0.016 0.000 2.295 207 K HA 0.274 4.596 4.320 0.003 0.000 0.239 207 K C 0.965 177.548 176.600 -0.028 0.000 0.991 207 K CA -0.942 55.318 56.287 -0.045 0.000 0.845 207 K CB 1.638 34.096 32.500 -0.071 0.000 1.197 207 K HN 0.132 nan 8.250 nan 0.000 0.441 208 L N 0.634 121.837 121.223 -0.033 0.000 2.046 208 L HA -0.019 4.323 4.340 0.003 0.000 0.208 208 L C 0.586 177.454 176.870 -0.003 0.000 1.077 208 L CA 2.127 56.967 54.840 0.000 0.000 0.747 208 L CB -0.296 41.770 42.059 0.011 0.000 0.896 208 L HN 0.840 nan 8.230 nan 0.000 0.432 209 G N -3.320 105.458 108.800 -0.037 0.000 2.749 209 G HA2 0.426 4.388 3.960 0.003 0.000 0.300 209 G HA3 0.426 4.388 3.960 0.003 0.000 0.300 209 G C -0.553 174.321 174.900 -0.042 0.000 1.352 209 G CA -0.305 44.773 45.100 -0.036 0.000 0.789 209 G HN 0.100 nan 8.290 nan 0.000 0.509 210 L N -0.141 121.060 121.223 -0.036 0.000 3.717 210 L HA -0.272 4.069 4.340 0.003 0.000 0.414 210 L C 2.055 178.920 176.870 -0.009 0.000 1.228 210 L CA 0.404 55.227 54.840 -0.027 0.000 0.918 210 L CB -2.349 39.687 42.059 -0.038 0.000 1.865 210 L HN 0.689 nan 8.230 nan 0.000 0.922 211 T N -0.595 113.955 114.554 -0.007 0.000 2.624 211 T HA -0.297 4.055 4.350 0.003 0.000 0.268 211 T C 1.737 176.453 174.700 0.027 0.000 1.041 211 T CA 2.029 64.132 62.100 0.006 0.000 1.159 211 T CB -0.127 68.742 68.868 0.001 0.000 0.863 211 T HN 0.692 nan 8.240 nan 0.000 0.434 212 A N 0.939 123.771 122.820 0.020 0.000 2.235 212 A HA 0.315 4.637 4.320 0.003 0.000 0.208 212 A C 1.369 179.010 177.584 0.094 0.000 1.172 212 A CA 0.030 52.090 52.037 0.038 0.000 0.786 212 A CB -0.275 18.709 19.000 -0.027 0.000 0.804 212 A HN 0.366 nan 8.150 nan 0.000 0.479 213 S N 0.417 116.168 115.700 0.084 0.000 2.523 213 S HA 0.266 4.737 4.470 0.003 0.000 0.275 213 S C -0.446 174.244 174.600 0.149 0.000 1.281 213 S CA -0.575 57.703 58.200 0.129 0.000 1.050 213 S CB 0.441 63.680 63.200 0.065 0.000 0.937 213 S HN 0.417 nan 8.310 nan 0.000 0.492 214 D N 3.317 123.825 120.400 0.181 0.000 2.339 214 D HA 0.318 4.959 4.640 0.003 0.000 0.256 214 D C -0.726 175.610 176.300 0.059 0.000 1.214 214 D CA 0.256 54.289 54.000 0.056 0.000 0.877 214 D CB 0.560 41.261 40.800 -0.165 0.000 1.111 214 D HN 0.415 nan 8.370 nan 0.000 0.478 215 T N 2.494 117.092 114.554 0.073 0.000 2.879 215 T HA 0.776 5.127 4.350 0.003 0.000 0.290 215 T C -0.759 174.015 174.700 0.124 0.000 0.993 215 T CA -0.689 61.473 62.100 0.104 0.000 0.975 215 T CB 1.580 70.502 68.868 0.091 0.000 0.981 215 T HN 0.462 nan 8.240 nan 0.000 0.439 216 A N 2.508 125.417 122.820 0.148 0.000 2.609 216 A HA 0.785 5.107 4.320 0.003 0.000 0.291 216 A C -1.212 176.451 177.584 0.132 0.000 1.096 216 A CA -0.914 51.205 52.037 0.138 0.000 0.684 216 A CB 1.704 20.770 19.000 0.110 0.000 1.282 216 A HN 0.710 nan 8.150 nan 0.000 0.412 217 Q N 0.620 120.476 119.800 0.094 0.000 2.243 217 Q HA 0.673 5.015 4.340 0.003 0.000 0.252 217 Q C -1.643 174.380 176.000 0.039 0.000 0.909 217 Q CA -0.419 55.407 55.803 0.038 0.000 0.922 217 Q CB 0.813 29.554 28.738 0.006 0.000 1.215 217 Q HN 0.661 nan 8.270 nan 0.000 0.427 218 L N 5.299 126.534 121.223 0.021 0.000 2.313 218 L HA 0.519 4.861 4.340 0.003 0.000 0.283 218 L C -0.542 176.318 176.870 -0.017 0.000 1.013 218 L CA -0.704 54.145 54.840 0.013 0.000 0.816 218 L CB 1.545 43.621 42.059 0.028 0.000 1.236 218 L HN 0.639 nan 8.230 nan 0.000 0.419 219 I N 4.955 125.512 120.570 -0.021 0.000 2.354 219 I HA 0.312 4.484 4.170 0.003 0.000 0.286 219 I C -0.460 175.632 176.117 -0.041 0.000 1.007 219 I CA -0.386 60.896 61.300 -0.030 0.000 1.167 219 I CB 1.354 39.342 38.000 -0.021 0.000 1.320 219 I HN 0.393 nan 8.210 nan 0.000 0.458 220 L N 7.076 128.268 121.223 -0.052 0.000 2.255 220 L HA 0.429 4.770 4.340 0.003 0.000 0.289 220 L C -0.091 176.742 176.870 -0.062 0.000 1.046 220 L CA -0.346 54.452 54.840 -0.069 0.000 0.816 220 L CB 0.527 42.534 42.059 -0.087 0.000 1.197 220 L HN 0.566 nan 8.230 nan 0.000 0.427 221 E N 3.818 123.985 120.200 -0.054 0.000 2.149 221 E HA 0.136 4.488 4.350 0.003 0.000 0.255 221 E C -0.870 175.707 176.600 -0.039 0.000 0.888 221 E CA -0.550 55.825 56.400 -0.041 0.000 0.742 221 E CB 1.041 30.724 29.700 -0.028 0.000 1.164 221 E HN 0.497 nan 8.360 nan 0.000 0.422 222 D N 2.096 122.473 120.400 -0.038 0.000 2.708 222 D HA -0.200 4.441 4.640 0.003 0.000 0.236 222 D C -0.455 175.834 176.300 -0.019 0.000 1.146 222 D CA 0.611 54.597 54.000 -0.022 0.000 0.662 222 D CB -0.505 40.288 40.800 -0.012 0.000 1.059 222 D HN 0.267 nan 8.370 nan 0.000 0.428 223 L N 0.735 121.916 121.223 -0.069 0.000 2.360 223 L HA 0.365 4.706 4.340 0.003 0.000 0.276 223 L C -0.522 176.296 176.870 -0.086 0.000 1.121 223 L CA -0.152 54.623 54.840 -0.109 0.000 0.845 223 L CB 0.436 42.355 42.059 -0.234 0.000 1.143 223 L HN 0.033 nan 8.230 nan 0.000 0.452 224 F N 6.864 126.719 119.950 -0.159 0.000 2.415 224 F HA 0.617 5.145 4.527 0.003 0.000 0.348 224 F C -0.528 175.192 175.800 -0.134 0.000 1.119 224 F CA -0.688 57.245 58.000 -0.111 0.000 1.069 224 F CB 1.169 40.138 39.000 -0.052 0.000 1.124 224 F HN 0.401 nan 8.300 nan 0.000 0.472 225 V N 5.708 125.042 119.914 -0.966 0.000 2.604 225 V HA 0.693 4.814 4.120 0.003 0.000 0.305 225 V C -2.579 172.994 176.094 -0.869 0.000 1.043 225 V CA -2.409 59.447 62.300 -0.740 0.000 0.888 225 V CB 1.283 32.830 31.823 -0.460 0.000 0.995 225 V HN 0.680 nan 8.190 nan 0.000 0.429 226 P HA 0.061 nan 4.420 nan 0.000 0.272 226 P C 0.419 177.764 177.300 0.074 0.000 1.248 226 P CA 0.212 63.214 63.100 -0.163 0.000 0.799 226 P CB 1.135 32.874 31.700 0.065 0.000 0.997 227 E N 0.555 120.857 120.200 0.169 0.000 2.204 227 E HA -0.203 4.149 4.350 0.003 0.000 0.195 227 E C 1.405 178.154 176.600 0.248 0.000 0.990 227 E CA 1.556 58.114 56.400 0.264 0.000 0.821 227 E CB -0.668 29.145 29.700 0.190 0.000 0.750 227 E HN 0.389 nan 8.360 nan 0.000 0.477 228 E N -0.575 119.739 120.200 0.190 0.000 2.516 228 E HA 0.031 4.382 4.350 0.003 0.000 0.199 228 E C 1.502 178.224 176.600 0.203 0.000 1.069 228 E CA 0.694 57.201 56.400 0.179 0.000 0.876 228 E CB -0.084 29.716 29.700 0.167 0.000 0.843 228 E HN 0.355 nan 8.360 nan 0.000 0.530 229 A N 0.618 123.568 122.820 0.217 0.000 2.014 229 A HA -0.002 4.320 4.320 0.003 0.000 0.218 229 A C 1.057 178.665 177.584 0.041 0.000 1.163 229 A CA -0.063 52.108 52.037 0.223 0.000 0.652 229 A CB -0.283 18.883 19.000 0.277 0.000 0.808 229 A HN 0.293 nan 8.150 nan 0.000 0.449 230 L N 0.675 121.862 121.223 -0.060 0.000 2.615 230 L HA 0.225 4.567 4.340 0.003 0.000 0.271 230 L C -0.342 176.350 176.870 -0.298 0.000 1.183 230 L CA 0.285 54.867 54.840 -0.429 0.000 0.933 230 L CB 0.200 42.123 42.059 -0.227 0.000 1.199 230 L HN 0.274 nan 8.230 nan 0.000 0.487 231 L N 7.089 128.057 121.223 -0.426 0.000 2.277 231 L HA 0.816 5.158 4.340 0.003 0.000 0.284 231 L C 0.276 177.026 176.870 -0.201 0.000 1.028 231 L CA 0.887 55.564 54.840 -0.271 0.000 0.835 231 L CB 0.392 42.237 42.059 -0.357 0.000 1.215 231 L HN 0.914 nan 8.230 nan 0.000 0.425 232 G N 3.631 112.370 108.800 -0.101 0.000 2.710 232 G HA2 -0.152 3.810 3.960 0.003 0.000 0.668 232 G HA3 -0.152 3.810 3.960 0.003 0.000 0.668 232 G C -0.766 174.099 174.900 -0.058 0.000 1.320 232 G CA -0.589 44.486 45.100 -0.041 0.000 0.860 232 G HN 0.700 nan 8.290 nan 0.000 0.538 233 E N 0.143 120.332 120.200 -0.019 0.000 2.360 233 E HA 0.281 4.632 4.350 0.003 0.000 0.269 233 E C 1.076 177.670 176.600 -0.010 0.000 1.022 233 E CA -0.399 55.997 56.400 -0.007 0.000 0.887 233 E CB 0.786 30.486 29.700 0.001 0.000 0.990 233 E HN 0.612 nan 8.360 nan 0.000 0.426 234 R N 1.639 122.144 120.500 0.009 0.000 2.538 234 R HA -0.008 4.334 4.340 0.003 0.000 0.282 234 R C 0.866 177.206 176.300 0.068 0.000 1.009 234 R CA 1.223 57.340 56.100 0.029 0.000 1.063 234 R CB -0.109 30.278 30.300 0.145 0.000 0.945 234 R HN 0.843 nan 8.270 nan 0.000 0.414 235 G N 3.622 112.466 108.800 0.074 0.000 2.184 235 G HA2 -0.265 3.697 3.960 0.003 0.000 0.264 235 G HA3 -0.265 3.697 3.960 0.003 0.000 0.264 235 G C 0.413 175.432 174.900 0.198 0.000 0.975 235 G CA 0.514 45.690 45.100 0.127 0.000 0.642 235 G HN 0.606 nan 8.290 nan 0.000 0.536 236 K N 0.245 120.752 120.400 0.178 0.000 2.438 236 K HA 0.307 4.629 4.320 0.003 0.000 0.205 236 K C 2.127 178.935 176.600 0.347 0.000 1.033 236 K CA 0.567 57.025 56.287 0.285 0.000 1.089 236 K CB 0.474 33.011 32.500 0.061 0.000 0.857 236 K HN 0.331 nan 8.250 nan 0.000 0.522 237 G N 0.386 109.321 108.800 0.225 0.000 2.448 237 G HA2 -0.249 3.712 3.960 0.003 0.000 0.219 237 G HA3 -0.249 3.712 3.960 0.003 0.000 0.219 237 G C 1.219 176.242 174.900 0.206 0.000 1.127 237 G CA 0.181 45.390 45.100 0.182 0.000 0.766 237 G HN 0.246 nan 8.290 nan 0.000 0.552 238 F N 0.420 120.415 119.950 0.076 0.000 2.365 238 F HA 0.087 4.615 4.527 0.002 0.000 0.300 238 F C 2.073 177.780 175.800 -0.154 0.000 1.090 238 F CA 0.493 58.453 58.000 -0.067 0.000 1.408 238 F CB 0.097 39.004 39.000 -0.155 0.000 1.060 238 F HN 0.212 nan 8.300 nan 0.000 0.534 239 Y N -0.326 119.985 120.300 0.017 0.000 2.395 239 Y HA -0.131 4.421 4.550 0.002 0.000 0.293 239 Y C 2.181 177.990 175.900 -0.152 0.000 1.123 239 Y CA 1.014 59.069 58.100 -0.075 0.000 1.227 239 Y CB -0.625 37.823 38.460 -0.020 0.000 1.012 239 Y HN 0.017 nan 8.280 nan 0.000 0.552 240 D N -0.666 119.739 120.400 0.009 0.000 2.213 240 D HA -0.093 4.548 4.640 0.003 0.000 0.205 240 D C 2.328 178.446 176.300 -0.303 0.000 0.961 240 D CA 0.814 54.738 54.000 -0.125 0.000 0.853 240 D CB -0.217 40.541 40.800 -0.072 0.000 0.967 240 D HN 0.164 nan 8.370 nan 0.000 0.496 241 V N 1.595 121.329 119.914 -0.299 0.000 2.287 241 V HA -0.232 3.889 4.120 0.003 0.000 0.248 241 V C 2.692 178.598 176.094 -0.313 0.000 1.053 241 V CA 1.242 63.392 62.300 -0.249 0.000 1.027 241 V CB -0.496 31.105 31.823 -0.370 0.000 0.646 241 V HN 0.197 nan 8.190 nan 0.000 0.447 242 L N -0.658 120.278 121.223 -0.479 0.000 2.079 242 L HA -0.226 4.116 4.340 0.003 0.000 0.210 242 L C 2.726 179.437 176.870 -0.265 0.000 1.081 242 L CA 1.858 56.474 54.840 -0.373 0.000 0.752 242 L CB -0.575 41.268 42.059 -0.359 0.000 0.896 242 L HN 0.262 nan 8.230 nan 0.000 0.433 243 R N -0.303 120.055 120.500 -0.236 0.000 2.075 243 R HA -0.113 4.228 4.340 0.003 0.000 0.232 243 R C 2.257 178.438 176.300 -0.198 0.000 1.126 243 R CA 1.104 57.083 56.100 -0.202 0.000 0.963 243 R CB -0.075 30.146 30.300 -0.132 0.000 0.858 243 R HN 0.122 nan 8.270 nan 0.000 0.435 244 V N 1.343 121.108 119.914 -0.248 0.000 2.343 244 V HA -0.251 3.871 4.120 0.003 0.000 0.247 244 V C 2.272 178.190 176.094 -0.293 0.000 1.051 244 V CA 1.607 63.727 62.300 -0.300 0.000 1.036 244 V CB -0.347 31.211 31.823 -0.441 0.000 0.654 244 V HN 0.349 nan 8.190 nan 0.000 0.451 245 L N -0.377 120.694 121.223 -0.255 0.000 2.083 245 L HA -0.177 4.164 4.340 0.003 0.000 0.209 245 L C 2.362 179.141 176.870 -0.151 0.000 1.083 245 L CA 1.420 56.142 54.840 -0.197 0.000 0.752 245 L CB -0.742 41.245 42.059 -0.119 0.000 0.899 245 L HN 0.336 nan 8.230 nan 0.000 0.433 246 D N 0.211 120.496 120.400 -0.191 0.000 2.123 246 D HA -0.149 4.493 4.640 0.003 0.000 0.196 246 D C 2.120 178.441 176.300 0.037 0.000 0.992 246 D CA 1.593 55.458 54.000 -0.226 0.000 0.833 246 D CB -0.287 40.120 40.800 -0.655 0.000 0.954 246 D HN 0.351 nan 8.370 nan 0.000 0.455 247 G N 0.196 109.049 108.800 0.089 0.000 2.408 247 G HA2 -0.131 3.830 3.960 0.003 0.000 0.217 247 G HA3 -0.131 3.830 3.960 0.003 0.000 0.217 247 G C 1.692 176.627 174.900 0.059 0.000 1.150 247 G CA 0.961 46.166 45.100 0.176 0.000 0.776 247 G HN 0.393 nan 8.290 nan 0.000 0.542 248 G N 0.683 109.450 108.800 -0.055 0.000 2.418 248 G HA2 -0.167 3.794 3.960 0.003 0.000 0.217 248 G HA3 -0.167 3.794 3.960 0.003 0.000 0.217 248 G C 1.909 176.790 174.900 -0.030 0.000 1.158 248 G CA 0.651 45.704 45.100 -0.079 0.000 0.771 248 G HN 0.440 nan 8.290 nan 0.000 0.545 249 R N -0.123 120.368 120.500 -0.016 0.000 2.159 249 R HA 0.056 4.398 4.340 0.003 0.000 0.237 249 R C 2.424 178.737 176.300 0.022 0.000 1.131 249 R CA 0.800 56.901 56.100 0.002 0.000 0.982 249 R CB -0.302 30.003 30.300 0.010 0.000 0.868 249 R HN 0.413 nan 8.270 nan 0.000 0.453 250 I N -0.453 120.151 120.570 0.057 0.000 2.353 250 I HA -0.123 4.048 4.170 0.003 0.000 0.248 250 I C 2.495 178.553 176.117 -0.099 0.000 1.119 250 I CA 1.271 62.599 61.300 0.046 0.000 1.417 250 I CB -0.574 37.495 38.000 0.116 0.000 1.078 250 I HN 0.276 nan 8.210 nan 0.000 0.421 251 G N 1.585 110.346 108.800 -0.066 0.000 2.402 251 G HA2 -0.174 3.788 3.960 0.003 0.000 0.216 251 G HA3 -0.174 3.788 3.960 0.003 0.000 0.216 251 G C 1.581 176.358 174.900 -0.206 0.000 1.162 251 G CA 0.384 45.383 45.100 -0.168 0.000 0.777 251 G HN 0.145 nan 8.290 nan 0.000 0.539 252 I N 1.985 122.484 120.570 -0.119 0.000 2.286 252 I HA -0.091 4.080 4.170 0.003 0.000 0.248 252 I C 3.235 179.281 176.117 -0.117 0.000 1.115 252 I CA 0.986 62.223 61.300 -0.106 0.000 1.392 252 I CB -1.347 36.616 38.000 -0.061 0.000 1.065 252 I HN 0.253 nan 8.210 nan 0.000 0.418 253 A N 1.024 123.784 122.820 -0.100 0.000 1.883 253 A HA -0.155 4.167 4.320 0.003 0.000 0.217 253 A C 2.576 180.065 177.584 -0.159 0.000 1.186 253 A CA 2.171 54.176 52.037 -0.054 0.000 0.624 253 A CB -0.826 18.204 19.000 0.050 0.000 0.822 253 A HN 0.411 nan 8.150 nan 0.000 0.444 254 A N -0.739 121.803 122.820 -0.463 0.000 1.933 254 A HA -0.117 4.205 4.320 0.003 0.000 0.218 254 A C 2.268 179.663 177.584 -0.315 0.000 1.175 254 A CA 1.851 53.467 52.037 -0.702 0.000 0.628 254 A CB -0.535 17.827 19.000 -1.063 0.000 0.814 254 A HN 0.654 nan 8.150 nan 0.000 0.444 255 M N -0.317 119.129 119.600 -0.256 0.000 2.117 255 M HA -0.130 4.351 4.480 0.003 0.000 0.262 255 M C 2.223 178.446 176.300 -0.129 0.000 1.065 255 M CA 1.746 56.941 55.300 -0.175 0.000 1.114 255 M CB -0.251 32.258 32.600 -0.152 0.000 1.361 255 M HN 0.407 nan 8.290 nan 0.000 0.408 256 A N -0.204 122.550 122.820 -0.109 0.000 1.873 256 A HA -0.103 4.219 4.320 0.003 0.000 0.215 256 A C 2.037 179.589 177.584 -0.054 0.000 1.186 256 A CA 1.809 53.796 52.037 -0.083 0.000 0.616 256 A CB -1.145 17.819 19.000 -0.060 0.000 0.823 256 A HN 0.420 nan 8.150 nan 0.000 0.442 257 V N 0.127 120.039 119.914 -0.004 0.000 2.287 257 V HA -0.235 3.886 4.120 0.003 0.000 0.248 257 V C 2.831 178.933 176.094 0.013 0.000 1.053 257 V CA 2.067 64.400 62.300 0.056 0.000 1.027 257 V CB -1.581 30.358 31.823 0.193 0.000 0.646 257 V HN 0.622 nan 8.190 nan 0.000 0.447 258 G N -0.330 108.458 108.800 -0.019 0.000 2.446 258 G HA2 -0.246 3.715 3.960 0.003 0.000 0.217 258 G HA3 -0.246 3.715 3.960 0.003 0.000 0.217 258 G C 1.611 176.429 174.900 -0.136 0.000 1.168 258 G CA 1.192 46.278 45.100 -0.023 0.000 0.771 258 G HN 0.463 nan 8.290 nan 0.000 0.551 259 L N 0.682 121.789 121.223 -0.193 0.000 2.027 259 L HA 0.040 4.382 4.340 0.003 0.000 0.206 259 L C 3.204 179.879 176.870 -0.325 0.000 1.074 259 L CA 1.097 55.746 54.840 -0.318 0.000 0.745 259 L CB -0.620 41.314 42.059 -0.208 0.000 0.898 259 L HN 0.330 nan 8.230 nan 0.000 0.433 260 G N -1.086 107.615 108.800 -0.165 0.000 2.422 260 G HA2 -0.326 3.636 3.960 0.003 0.000 0.218 260 G HA3 -0.326 3.636 3.960 0.003 0.000 0.218 260 G C 1.517 176.358 174.900 -0.099 0.000 1.146 260 G CA 0.657 45.697 45.100 -0.101 0.000 0.769 260 G HN 0.274 nan 8.290 nan 0.000 0.547 261 Q N 0.607 120.362 119.800 -0.075 0.000 2.119 261 Q HA 0.164 4.505 4.340 0.003 0.000 0.201 261 Q C 2.630 178.580 176.000 -0.083 0.000 0.972 261 Q CA 1.733 57.544 55.803 0.013 0.000 0.847 261 Q CB -0.495 28.323 28.738 0.134 0.000 0.903 261 Q HN 0.371 nan 8.270 nan 0.000 0.433 262 A N 0.061 122.579 122.820 -0.505 0.000 1.898 262 A HA 0.006 4.327 4.320 0.003 0.000 0.216 262 A C 2.255 179.511 177.584 -0.546 0.000 1.181 262 A CA 1.631 53.023 52.037 -1.075 0.000 0.620 262 A CB -1.070 16.885 19.000 -1.742 0.000 0.819 262 A HN 0.488 nan 8.150 nan 0.000 0.442 263 A N -0.319 122.241 122.820 -0.433 0.000 1.877 263 A HA -0.022 4.300 4.320 0.003 0.000 0.216 263 A C 2.148 179.813 177.584 0.136 0.000 1.186 263 A CA 1.736 53.810 52.037 0.061 0.000 0.620 263 A CB -0.670 18.394 19.000 0.107 0.000 0.822 263 A HN 0.761 nan 8.150 nan 0.000 0.443 264 L N 0.083 121.344 121.223 0.063 0.000 2.017 264 L HA -0.156 4.185 4.340 0.003 0.000 0.208 264 L C 1.612 178.556 176.870 0.124 0.000 1.073 264 L CA 2.625 57.523 54.840 0.097 0.000 0.745 264 L CB -0.732 41.369 42.059 0.070 0.000 0.894 264 L HN 0.315 nan 8.230 nan 0.000 0.432 265 D N -1.416 119.053 120.400 0.116 0.000 2.123 265 D HA -0.254 4.388 4.640 0.003 0.000 0.196 265 D C 2.007 178.407 176.300 0.167 0.000 0.992 265 D CA 1.676 55.761 54.000 0.142 0.000 0.833 265 D CB -0.304 40.614 40.800 0.196 0.000 0.954 265 D HN 0.513 nan 8.370 nan 0.000 0.455 266 Y N 1.180 121.537 120.300 0.095 0.000 2.163 266 Y HA -0.124 4.427 4.550 0.002 0.000 0.288 266 Y C 2.302 178.289 175.900 0.144 0.000 1.136 266 Y CA 1.668 59.848 58.100 0.135 0.000 1.147 266 Y CB -0.197 38.375 38.460 0.187 0.000 0.987 266 Y HN -0.048 nan 8.280 nan 0.000 0.509 267 A N -0.015 122.994 122.820 0.314 0.000 1.933 267 A HA -0.155 4.166 4.320 0.003 0.000 0.218 267 A C 2.248 179.938 177.584 0.177 0.000 1.175 267 A CA 1.652 53.839 52.037 0.249 0.000 0.628 267 A CB -1.062 18.062 19.000 0.208 0.000 0.814 267 A HN 0.557 nan 8.150 nan 0.000 0.444 268 L N -0.840 120.459 121.223 0.126 0.000 2.017 268 L HA -0.208 4.134 4.340 0.003 0.000 0.208 268 L C 3.139 180.033 176.870 0.040 0.000 1.073 268 L CA 1.153 56.040 54.840 0.080 0.000 0.745 268 L CB -0.496 41.605 42.059 0.069 0.000 0.894 268 L HN 0.443 nan 8.230 nan 0.000 0.432 269 A N -0.933 121.894 122.820 0.012 0.000 1.908 269 A HA -0.305 4.017 4.320 0.003 0.000 0.218 269 A C 2.165 179.715 177.584 -0.056 0.000 1.181 269 A CA 1.794 53.803 52.037 -0.047 0.000 0.627 269 A CB -0.933 17.998 19.000 -0.114 0.000 0.818 269 A HN 0.482 nan 8.150 nan 0.000 0.445 270 Y N 0.488 120.684 120.300 -0.174 0.000 2.133 270 Y HA -0.059 4.493 4.550 0.003 0.000 0.287 270 Y C 2.699 178.557 175.900 -0.070 0.000 1.134 270 Y CA 1.340 59.354 58.100 -0.144 0.000 1.133 270 Y CB -0.645 37.750 38.460 -0.109 0.000 0.987 270 Y HN 0.295 nan 8.280 nan 0.000 0.502 271 A N 0.097 122.920 122.820 0.005 0.000 1.978 271 A HA -0.238 4.084 4.320 0.003 0.000 0.220 271 A C 2.271 179.779 177.584 -0.126 0.000 1.170 271 A CA 1.955 53.959 52.037 -0.055 0.000 0.636 271 A CB -0.749 18.288 19.000 0.061 0.000 0.810 271 A HN 0.538 nan 8.150 nan 0.000 0.448 272 K N -1.002 119.336 120.400 -0.104 0.000 2.155 272 K HA -0.043 4.279 4.320 0.003 0.000 0.203 272 K C 1.867 178.382 176.600 -0.142 0.000 1.052 272 K CA 1.163 57.389 56.287 -0.101 0.000 0.948 272 K CB -0.283 32.178 32.500 -0.065 0.000 0.728 272 K HN 0.413 nan 8.250 nan 0.000 0.448 273 G N 0.358 109.038 108.800 -0.200 0.000 2.559 273 G HA2 -0.078 3.884 3.960 0.003 0.000 0.209 273 G HA3 -0.078 3.884 3.960 0.003 0.000 0.209 273 G C 0.304 175.029 174.900 -0.291 0.000 1.151 273 G CA -0.338 44.633 45.100 -0.216 0.000 0.824 273 G HN 0.124 nan 8.290 nan 0.000 0.543 274 R N 1.624 121.817 120.500 -0.511 0.000 2.484 274 R HA 0.257 4.599 4.340 0.003 0.000 0.293 274 R C -0.216 175.929 176.300 -0.258 0.000 1.023 274 R CA -0.059 55.723 56.100 -0.530 0.000 1.037 274 R CB 0.070 29.727 30.300 -1.072 0.000 0.951 274 R HN 0.335 nan 8.270 nan 0.000 0.418 275 E N 2.511 122.622 120.200 -0.149 0.000 2.195 275 E HA 0.637 4.989 4.350 0.003 0.000 0.271 275 E C -1.634 174.982 176.600 0.026 0.000 0.923 275 E CA -0.944 55.419 56.400 -0.061 0.000 0.790 275 E CB 1.402 31.066 29.700 -0.061 0.000 1.155 275 E HN 0.712 nan 8.360 nan 0.000 0.402 276 A N 3.092 125.996 122.820 0.140 0.000 2.517 276 A HA 0.511 4.833 4.320 0.003 0.000 0.297 276 A C -0.895 176.997 177.584 0.514 0.000 1.050 276 A CA -0.636 51.566 52.037 0.275 0.000 0.694 276 A CB 0.308 19.605 19.000 0.494 0.000 1.277 276 A HN 0.768 nan 8.150 nan 0.000 0.400 277 F N 0.737 120.776 119.950 0.149 0.000 3.091 277 F HA -0.182 4.346 4.527 0.003 0.000 0.288 277 F C 1.604 177.474 175.800 0.117 0.000 0.907 277 F CA 1.753 59.844 58.000 0.151 0.000 1.028 277 F CB -1.353 37.794 39.000 0.244 0.000 1.022 277 F HN 2.204 nan 8.300 nan 0.000 0.665 278 G N 0.232 109.122 108.800 0.149 0.000 2.143 278 G HA2 -0.252 3.710 3.960 0.003 0.000 0.248 278 G HA3 -0.252 3.710 3.960 0.003 0.000 0.248 278 G C 0.129 175.053 174.900 0.040 0.000 0.991 278 G CA 0.315 45.462 45.100 0.078 0.000 0.689 278 G HN 1.108 nan 8.290 nan 0.000 0.522 279 R N -1.953 118.562 120.500 0.023 0.000 2.664 279 R HA 0.577 4.918 4.340 0.003 0.000 0.266 279 R C -3.531 172.674 176.300 -0.159 0.000 1.046 279 R CA -1.986 54.054 56.100 -0.100 0.000 0.885 279 R CB 0.670 30.851 30.300 -0.197 0.000 1.254 279 R HN -0.004 nan 8.270 nan 0.000 0.465 280 P HA 0.105 nan 4.420 nan 0.000 0.264 280 P C 0.736 177.881 177.300 -0.258 0.000 1.193 280 P CA -0.055 62.935 63.100 -0.183 0.000 0.763 280 P CB 0.450 32.054 31.700 -0.159 0.000 0.810 281 I N 2.343 122.829 120.570 -0.140 0.000 2.502 281 I HA -0.324 3.847 4.170 0.003 0.000 0.258 281 I C 1.995 178.071 176.117 -0.069 0.000 1.172 281 I CA 1.517 62.805 61.300 -0.020 0.000 1.430 281 I CB -0.530 37.542 38.000 0.121 0.000 1.086 281 I HN 0.406 nan 8.210 nan 0.000 0.440 282 A N 0.439 123.194 122.820 -0.108 0.000 2.070 282 A HA -0.178 4.144 4.320 0.003 0.000 0.220 282 A C 2.141 179.660 177.584 -0.108 0.000 1.159 282 A CA 1.258 53.258 52.037 -0.063 0.000 0.656 282 A CB -0.427 18.541 19.000 -0.053 0.000 0.800 282 A HN 0.473 nan 8.150 nan 0.000 0.453 283 E N -1.123 118.916 120.200 -0.269 0.000 2.347 283 E HA -0.015 4.336 4.350 0.003 0.000 0.196 283 E C -0.585 175.873 176.600 -0.237 0.000 1.008 283 E CA -0.023 56.207 56.400 -0.283 0.000 0.852 283 E CB -0.082 29.387 29.700 -0.386 0.000 0.783 283 E HN 0.730 nan 8.360 nan 0.000 0.505 284 F N 1.443 121.363 119.950 -0.049 0.000 2.438 284 F HA 0.080 4.608 4.527 0.002 0.000 0.356 284 F C 1.514 177.239 175.800 -0.126 0.000 1.099 284 F CA -0.578 57.362 58.000 -0.100 0.000 1.185 284 F CB 0.805 39.741 39.000 -0.107 0.000 1.115 284 F HN -0.109 nan 8.300 nan 0.000 0.526 285 E N 2.392 122.573 120.200 -0.032 0.000 2.265 285 E HA -0.151 4.200 4.350 0.003 0.000 0.196 285 E C 2.248 178.601 176.600 -0.412 0.000 0.996 285 E CA 0.824 57.021 56.400 -0.338 0.000 0.832 285 E CB -0.097 29.180 29.700 -0.705 0.000 0.756 285 E HN 1.009 nan 8.360 nan 0.000 0.491 286 G N 0.936 109.609 108.800 -0.212 0.000 2.448 286 G HA2 -0.201 3.761 3.960 0.003 0.000 0.219 286 G HA3 -0.201 3.761 3.960 0.003 0.000 0.219 286 G C 1.641 176.543 174.900 0.003 0.000 1.127 286 G CA 0.645 45.664 45.100 -0.134 0.000 0.766 286 G HN 0.144 nan 8.290 nan 0.000 0.552 287 V N 0.023 119.977 119.914 0.068 0.000 2.581 287 V HA -0.012 4.109 4.120 0.003 0.000 0.240 287 V C 2.898 179.076 176.094 0.139 0.000 1.054 287 V CA 1.545 63.915 62.300 0.118 0.000 1.076 287 V CB -0.078 31.831 31.823 0.144 0.000 0.748 287 V HN 0.298 nan 8.190 nan 0.000 0.474 288 S N 0.302 116.086 115.700 0.140 0.000 2.383 288 S HA -0.143 4.328 4.470 0.003 0.000 0.229 288 S C 1.837 176.635 174.600 0.329 0.000 1.030 288 S CA 1.623 59.940 58.200 0.196 0.000 1.002 288 S CB -0.369 62.946 63.200 0.192 0.000 0.829 288 S HN 0.461 nan 8.310 nan 0.000 0.467 289 F N 1.902 121.879 119.950 0.044 0.000 2.146 289 F HA 0.004 4.532 4.527 0.003 0.000 0.298 289 F C 2.147 177.970 175.800 0.039 0.000 1.096 289 F CA 0.637 58.659 58.000 0.036 0.000 1.275 289 F CB -0.805 38.215 39.000 0.032 0.000 1.008 289 F HN 0.154 nan 8.300 nan 0.000 0.480 290 K N 0.159 120.708 120.400 0.248 0.000 2.063 290 K HA -0.171 4.150 4.320 0.003 0.000 0.208 290 K C 2.094 178.767 176.600 0.122 0.000 1.048 290 K CA 1.461 57.840 56.287 0.153 0.000 0.928 290 K CB -0.574 32.003 32.500 0.128 0.000 0.713 290 K HN 0.257 nan 8.250 nan 0.000 0.442 291 L N 0.437 121.736 121.223 0.127 0.000 2.046 291 L HA -0.177 4.164 4.340 0.003 0.000 0.208 291 L C 2.624 179.541 176.870 0.079 0.000 1.077 291 L CA 1.132 56.033 54.840 0.101 0.000 0.747 291 L CB -0.616 41.504 42.059 0.100 0.000 0.896 291 L HN 0.207 nan 8.230 nan 0.000 0.432 292 A N 0.164 123.030 122.820 0.077 0.000 1.873 292 A HA -0.204 4.118 4.320 0.003 0.000 0.215 292 A C 2.179 179.774 177.584 0.019 0.000 1.186 292 A CA 1.606 53.663 52.037 0.033 0.000 0.616 292 A CB -0.448 18.550 19.000 -0.003 0.000 0.823 292 A HN 0.434 nan 8.150 nan 0.000 0.442 293 E N -0.099 120.114 120.200 0.023 0.000 2.085 293 E HA -0.124 4.227 4.350 0.003 0.000 0.194 293 E C 2.299 178.921 176.600 0.037 0.000 0.994 293 E CA 1.082 57.495 56.400 0.021 0.000 0.801 293 E CB -0.319 29.398 29.700 0.028 0.000 0.743 293 E HN 0.613 nan 8.360 nan 0.000 0.453 294 A N 1.486 124.334 122.820 0.047 0.000 1.877 294 A HA -0.113 4.209 4.320 0.003 0.000 0.216 294 A C 2.413 180.026 177.584 0.049 0.000 1.186 294 A CA 1.709 53.774 52.037 0.047 0.000 0.620 294 A CB -0.756 18.278 19.000 0.057 0.000 0.822 294 A HN 0.295 nan 8.150 nan 0.000 0.443 295 A N -0.897 121.952 122.820 0.048 0.000 1.877 295 A HA -0.108 4.214 4.320 0.003 0.000 0.216 295 A C 2.317 179.926 177.584 0.043 0.000 1.186 295 A CA 2.393 54.456 52.037 0.044 0.000 0.620 295 A CB -1.365 17.657 19.000 0.037 0.000 0.822 295 A HN 0.442 nan 8.150 nan 0.000 0.443 296 T N 0.191 114.768 114.554 0.039 0.000 2.746 296 T HA -0.144 4.208 4.350 0.003 0.000 0.267 296 T C 1.736 176.491 174.700 0.091 0.000 1.039 296 T CA 1.651 63.776 62.100 0.041 0.000 1.142 296 T CB -0.294 68.590 68.868 0.026 0.000 0.866 296 T HN 0.657 nan 8.240 nan 0.000 0.444 297 E N 0.787 121.060 120.200 0.122 0.000 2.106 297 E HA 0.005 4.356 4.350 0.003 0.000 0.192 297 E C 2.267 179.023 176.600 0.260 0.000 0.984 297 E CA 0.674 57.216 56.400 0.236 0.000 0.806 297 E CB -0.266 29.489 29.700 0.091 0.000 0.750 297 E HN 0.427 nan 8.360 nan 0.000 0.458 298 L N 1.210 122.513 121.223 0.134 0.000 2.093 298 L HA -0.162 4.180 4.340 0.003 0.000 0.208 298 L C 2.457 179.390 176.870 0.105 0.000 1.085 298 L CA 0.884 55.794 54.840 0.118 0.000 0.755 298 L CB -0.292 41.810 42.059 0.071 0.000 0.904 298 L HN 0.064 nan 8.230 nan 0.000 0.435 299 E N 0.280 120.521 120.200 0.067 0.000 2.110 299 E HA -0.207 4.145 4.350 0.003 0.000 0.193 299 E C 2.276 178.879 176.600 0.004 0.000 0.988 299 E CA 1.387 57.796 56.400 0.015 0.000 0.804 299 E CB -0.104 29.587 29.700 -0.014 0.000 0.745 299 E HN 0.487 nan 8.360 nan 0.000 0.458 300 A N 1.499 124.346 122.820 0.045 0.000 1.898 300 A HA -0.021 4.300 4.320 0.003 0.000 0.216 300 A C 2.430 179.996 177.584 -0.030 0.000 1.181 300 A CA 1.722 53.735 52.037 -0.040 0.000 0.620 300 A CB -0.474 18.471 19.000 -0.092 0.000 0.819 300 A HN 0.261 nan 8.150 nan 0.000 0.442 301 A N -0.165 122.785 122.820 0.216 0.000 1.902 301 A HA -0.185 4.137 4.320 0.003 0.000 0.217 301 A C 2.253 179.924 177.584 0.145 0.000 1.181 301 A CA 1.805 54.032 52.037 0.316 0.000 0.623 301 A CB -0.507 18.729 19.000 0.393 0.000 0.818 301 A HN 0.558 nan 8.150 nan 0.000 0.443 302 R N -0.281 120.236 120.500 0.029 0.000 2.073 302 R HA -0.067 4.274 4.340 0.003 0.000 0.234 302 R C 2.006 178.045 176.300 -0.435 0.000 1.134 302 R CA 1.564 57.498 56.100 -0.278 0.000 0.952 302 R CB -0.431 29.748 30.300 -0.202 0.000 0.850 302 R HN 0.528 nan 8.270 nan 0.000 0.433 303 L N 0.727 121.849 121.223 -0.170 0.000 2.079 303 L HA -0.225 4.116 4.340 0.003 0.000 0.210 303 L C 2.469 179.349 176.870 0.017 0.000 1.081 303 L CA 1.196 56.017 54.840 -0.032 0.000 0.752 303 L CB -0.489 41.585 42.059 0.025 0.000 0.896 303 L HN 0.306 nan 8.230 nan 0.000 0.433 304 L N -0.826 120.385 121.223 -0.021 0.000 2.017 304 L HA -0.256 4.086 4.340 0.003 0.000 0.208 304 L C 2.811 179.760 176.870 0.132 0.000 1.073 304 L CA 1.523 56.386 54.840 0.039 0.000 0.745 304 L CB -0.794 41.276 42.059 0.019 0.000 0.894 304 L HN 0.346 nan 8.230 nan 0.000 0.432 305 Y N -0.498 119.852 120.300 0.085 0.000 2.314 305 Y HA -0.098 4.453 4.550 0.002 0.000 0.293 305 Y C 2.147 178.095 175.900 0.081 0.000 1.129 305 Y CA 0.732 58.876 58.100 0.074 0.000 1.201 305 Y CB -1.024 37.460 38.460 0.039 0.000 0.999 305 Y HN -0.029 nan 8.280 nan 0.000 0.541 306 L N 0.783 121.927 121.223 -0.132 0.000 2.046 306 L HA -0.196 4.145 4.340 0.003 0.000 0.208 306 L C 2.825 179.871 176.870 0.294 0.000 1.077 306 L CA 2.129 56.937 54.840 -0.052 0.000 0.747 306 L CB -0.580 41.235 42.059 -0.407 0.000 0.896 306 L HN 0.257 nan 8.230 nan 0.000 0.432 307 K N 0.443 121.076 120.400 0.388 0.000 2.026 307 K HA -0.205 4.116 4.320 0.003 0.000 0.208 307 K C 2.127 178.842 176.600 0.191 0.000 1.048 307 K CA 1.487 57.964 56.287 0.317 0.000 0.929 307 K CB -0.132 32.461 32.500 0.155 0.000 0.713 307 K HN 0.251 nan 8.250 nan 0.000 0.439 308 A N 1.044 123.974 122.820 0.183 0.000 1.933 308 A HA -0.092 4.230 4.320 0.003 0.000 0.218 308 A C 2.325 179.943 177.584 0.057 0.000 1.175 308 A CA 1.859 53.999 52.037 0.171 0.000 0.628 308 A CB -0.762 18.382 19.000 0.240 0.000 0.814 308 A HN 0.523 nan 8.150 nan 0.000 0.444 309 A N -0.465 122.416 122.820 0.102 0.000 1.933 309 A HA -0.128 4.193 4.320 0.003 0.000 0.218 309 A C 1.957 179.528 177.584 -0.021 0.000 1.175 309 A CA 2.037 54.088 52.037 0.023 0.000 0.628 309 A CB -0.433 18.641 19.000 0.122 0.000 0.814 309 A HN 0.529 nan 8.150 nan 0.000 0.444 310 E N 0.067 120.320 120.200 0.088 0.000 2.072 310 E HA -0.099 4.253 4.350 0.003 0.000 0.191 310 E C 1.854 178.452 176.600 -0.003 0.000 0.985 310 E CA 1.031 57.494 56.400 0.104 0.000 0.801 310 E CB -0.320 29.543 29.700 0.272 0.000 0.750 310 E HN 0.607 nan 8.360 nan 0.000 0.452 311 L N 0.331 121.535 121.223 -0.033 0.000 2.046 311 L HA -0.170 4.172 4.340 0.003 0.000 0.208 311 L C 2.622 179.359 176.870 -0.221 0.000 1.077 311 L CA 1.556 56.357 54.840 -0.065 0.000 0.747 311 L CB -0.448 41.627 42.059 0.025 0.000 0.896 311 L HN 0.137 nan 8.230 nan 0.000 0.432 312 K N 0.125 120.198 120.400 -0.545 0.000 2.026 312 K HA -0.216 4.105 4.320 0.003 0.000 0.208 312 K C 1.646 178.036 176.600 -0.350 0.000 1.048 312 K CA 1.814 57.578 56.287 -0.872 0.000 0.929 312 K CB -0.039 31.720 32.500 -1.235 0.000 0.713 312 K HN 0.239 nan 8.250 nan 0.000 0.439 313 D N 0.100 120.371 120.400 -0.215 0.000 2.263 313 D HA -0.122 4.519 4.640 0.003 0.000 0.208 313 D C 1.332 177.593 176.300 -0.066 0.000 0.971 313 D CA 1.150 55.088 54.000 -0.104 0.000 0.867 313 D CB 0.098 40.869 40.800 -0.049 0.000 0.929 313 D HN 0.388 nan 8.370 nan 0.000 0.492 314 A N -0.230 122.551 122.820 -0.065 0.000 2.275 314 A HA 0.412 4.733 4.320 0.003 0.000 0.212 314 A C 1.633 179.203 177.584 -0.023 0.000 1.201 314 A CA 0.788 52.806 52.037 -0.031 0.000 0.843 314 A CB -0.067 18.922 19.000 -0.018 0.000 0.873 314 A HN 0.181 nan 8.150 nan 0.000 0.492 315 G N -0.529 108.248 108.800 -0.038 0.000 2.221 315 G HA2 -0.269 3.692 3.960 0.003 0.000 0.265 315 G HA3 -0.269 3.692 3.960 0.003 0.000 0.265 315 G C 0.192 175.115 174.900 0.038 0.000 1.041 315 G CA 0.690 45.791 45.100 0.002 0.000 0.807 315 G HN 0.700 nan 8.290 nan 0.000 0.502 316 R N -0.142 120.384 120.500 0.043 0.000 2.643 316 R HA 0.660 5.001 4.340 0.003 0.000 0.272 316 R C -2.344 174.072 176.300 0.192 0.000 0.995 316 R CA -1.943 54.205 56.100 0.080 0.000 1.032 316 R CB 0.914 31.242 30.300 0.048 0.000 1.126 316 R HN 0.060 nan 8.270 nan 0.000 0.505 317 P HA 0.096 nan 4.420 nan 0.000 0.268 317 P C -0.973 176.496 177.300 0.282 0.000 1.204 317 P CA 0.374 63.585 63.100 0.185 0.000 0.768 317 P CB 0.199 31.944 31.700 0.075 0.000 0.842 318 F N -1.177 118.773 119.950 0.001 0.000 2.901 318 F HA 0.300 4.828 4.527 0.003 0.000 0.329 318 F C 1.070 176.873 175.800 0.005 0.000 1.185 318 F CA -0.495 57.510 58.000 0.007 0.000 1.114 318 F CB -0.759 38.251 39.000 0.017 0.000 1.199 318 F HN 0.025 nan 8.300 nan 0.000 0.513 319 T N 1.683 116.036 114.554 -0.336 0.000 2.652 319 T HA -0.210 4.142 4.350 0.003 0.000 0.267 319 T C 1.925 176.553 174.700 -0.120 0.000 1.039 319 T CA 2.240 64.156 62.100 -0.306 0.000 1.153 319 T CB -0.249 68.484 68.868 -0.225 0.000 0.863 319 T HN 0.416 nan 8.240 nan 0.000 0.428 320 L N 1.437 122.630 121.223 -0.050 0.000 2.017 320 L HA -0.065 4.276 4.340 0.003 0.000 0.208 320 L C 2.192 179.080 176.870 0.029 0.000 1.073 320 L CA 1.913 56.750 54.840 -0.006 0.000 0.745 320 L CB -0.692 41.370 42.059 0.005 0.000 0.894 320 L HN 0.093 nan 8.230 nan 0.000 0.432 321 E N 0.142 120.381 120.200 0.066 0.000 2.106 321 E HA -0.091 4.261 4.350 0.003 0.000 0.192 321 E C 2.218 178.899 176.600 0.135 0.000 0.984 321 E CA 1.399 57.862 56.400 0.105 0.000 0.806 321 E CB -0.603 29.183 29.700 0.145 0.000 0.750 321 E HN 0.629 nan 8.360 nan 0.000 0.458 322 A N 0.833 123.747 122.820 0.157 0.000 1.930 322 A HA 0.008 4.329 4.320 0.003 0.000 0.217 322 A C 2.323 179.960 177.584 0.087 0.000 1.175 322 A CA 1.604 53.739 52.037 0.163 0.000 0.627 322 A CB -0.668 18.436 19.000 0.172 0.000 0.815 322 A HN 0.274 nan 8.150 nan 0.000 0.443 323 A N -0.635 122.211 122.820 0.043 0.000 1.898 323 A HA -0.179 4.143 4.320 0.003 0.000 0.216 323 A C 2.120 179.744 177.584 0.066 0.000 1.181 323 A CA 1.551 53.609 52.037 0.036 0.000 0.620 323 A CB -0.526 18.481 19.000 0.011 0.000 0.819 323 A HN 0.629 nan 8.150 nan 0.000 0.442 324 Q N -0.601 119.243 119.800 0.073 0.000 2.084 324 Q HA -0.124 4.217 4.340 0.003 0.000 0.202 324 Q C 2.467 178.548 176.000 0.135 0.000 0.978 324 Q CA 1.397 57.254 55.803 0.091 0.000 0.844 324 Q CB -0.387 28.385 28.738 0.058 0.000 0.898 324 Q HN 0.684 nan 8.270 nan 0.000 0.426 325 A N 1.480 124.381 122.820 0.135 0.000 1.858 325 A HA -0.207 4.114 4.320 0.003 0.000 0.216 325 A C 2.104 179.797 177.584 0.182 0.000 1.190 325 A CA 1.432 53.576 52.037 0.178 0.000 0.617 325 A CB -0.424 18.695 19.000 0.200 0.000 0.827 325 A HN 0.059 nan 8.150 nan 0.000 0.443 326 K N -0.326 120.149 120.400 0.125 0.000 2.057 326 K HA -0.134 4.187 4.320 0.003 0.000 0.207 326 K C 1.980 178.627 176.600 0.078 0.000 1.049 326 K CA 1.736 58.072 56.287 0.080 0.000 0.931 326 K CB -0.638 31.889 32.500 0.045 0.000 0.714 326 K HN 0.399 nan 8.250 nan 0.000 0.440 327 L N 0.474 121.753 121.223 0.094 0.000 1.994 327 L HA -0.138 4.204 4.340 0.003 0.000 0.208 327 L C 2.333 179.260 176.870 0.096 0.000 1.071 327 L CA 1.734 56.623 54.840 0.082 0.000 0.745 327 L CB -0.803 41.312 42.059 0.094 0.000 0.892 327 L HN 0.158 nan 8.230 nan 0.000 0.431 328 F N 0.150 120.117 119.950 0.028 0.000 2.113 328 F HA -0.127 4.402 4.527 0.002 0.000 0.297 328 F C 2.329 178.146 175.800 0.029 0.000 1.103 328 F CA 1.632 59.650 58.000 0.029 0.000 1.248 328 F CB -0.568 38.453 39.000 0.034 0.000 0.999 328 F HN 0.188 nan 8.300 nan 0.000 0.475 329 A N -0.082 122.864 122.820 0.211 0.000 1.877 329 A HA -0.218 4.104 4.320 0.003 0.000 0.216 329 A C 2.358 179.931 177.584 -0.019 0.000 1.186 329 A CA 2.363 54.471 52.037 0.118 0.000 0.620 329 A CB -1.452 17.645 19.000 0.161 0.000 0.822 329 A HN 0.518 nan 8.150 nan 0.000 0.443 330 S N -0.167 115.516 115.700 -0.027 0.000 2.356 330 S HA -0.184 4.287 4.470 0.003 0.000 0.223 330 S C 1.702 176.240 174.600 -0.102 0.000 1.032 330 S CA 1.399 59.558 58.200 -0.068 0.000 1.005 330 S CB -0.484 62.683 63.200 -0.056 0.000 0.867 330 S HN 0.556 nan 8.310 nan 0.000 0.449 331 E N 2.070 122.196 120.200 -0.122 0.000 2.072 331 E HA 0.006 4.357 4.350 0.003 0.000 0.191 331 E C 2.505 178.995 176.600 -0.184 0.000 0.985 331 E CA 1.229 57.544 56.400 -0.142 0.000 0.801 331 E CB -0.734 28.872 29.700 -0.157 0.000 0.750 331 E HN 0.667 nan 8.360 nan 0.000 0.452 332 A N 1.580 124.224 122.820 -0.295 0.000 1.873 332 A HA -0.047 4.274 4.320 0.003 0.000 0.215 332 A C 2.435 179.950 177.584 -0.115 0.000 1.186 332 A CA 1.987 53.861 52.037 -0.270 0.000 0.616 332 A CB -0.577 18.186 19.000 -0.395 0.000 0.823 332 A HN 0.263 nan 8.150 nan 0.000 0.442 333 A N -0.588 122.177 122.820 -0.092 0.000 1.902 333 A HA -0.003 4.319 4.320 0.003 0.000 0.217 333 A C 2.230 179.785 177.584 -0.047 0.000 1.181 333 A CA 1.780 53.782 52.037 -0.059 0.000 0.623 333 A CB -0.959 18.000 19.000 -0.070 0.000 0.818 333 A HN 0.381 nan 8.150 nan 0.000 0.443 334 V N 0.416 120.286 119.914 -0.073 0.000 2.343 334 V HA -0.272 3.849 4.120 0.003 0.000 0.247 334 V C 2.573 178.729 176.094 0.103 0.000 1.051 334 V CA 2.399 64.664 62.300 -0.058 0.000 1.036 334 V CB -0.614 31.143 31.823 -0.111 0.000 0.654 334 V HN 0.716 nan 8.190 nan 0.000 0.451 335 K N 0.287 120.720 120.400 0.056 0.000 2.097 335 K HA -0.147 4.174 4.320 0.003 0.000 0.205 335 K C 2.155 178.810 176.600 0.090 0.000 1.050 335 K CA 1.504 57.839 56.287 0.080 0.000 0.938 335 K CB -0.275 32.235 32.500 0.016 0.000 0.718 335 K HN 0.416 nan 8.250 nan 0.000 0.442 336 A N 0.804 123.660 122.820 0.060 0.000 1.930 336 A HA -0.146 4.176 4.320 0.003 0.000 0.217 336 A C 2.383 180.035 177.584 0.113 0.000 1.175 336 A CA 1.530 53.609 52.037 0.070 0.000 0.627 336 A CB -0.888 18.136 19.000 0.040 0.000 0.815 336 A HN 0.557 nan 8.150 nan 0.000 0.443 337 C N -0.861 118.528 119.300 0.148 0.000 2.440 337 C HA -0.065 4.397 4.460 0.003 0.000 0.278 337 C C 2.422 177.577 174.990 0.275 0.000 1.295 337 C CA 1.219 60.376 59.018 0.231 0.000 1.738 337 C CB -1.129 26.773 27.740 0.271 0.000 1.987 337 C HN 0.743 nan 8.230 nan 0.000 0.492 338 D N 0.527 121.114 120.400 0.312 0.000 2.178 338 D HA -0.108 4.534 4.640 0.003 0.000 0.202 338 D C 2.185 178.524 176.300 0.065 0.000 0.974 338 D CA 1.131 55.215 54.000 0.140 0.000 0.841 338 D CB -0.095 40.787 40.800 0.136 0.000 0.953 338 D HN 0.351 nan 8.370 nan 0.000 0.478 339 E N -0.073 120.183 120.200 0.092 0.000 2.152 339 E HA -0.004 4.348 4.350 0.003 0.000 0.192 339 E C 2.044 178.695 176.600 0.085 0.000 0.983 339 E CA 0.801 57.247 56.400 0.076 0.000 0.818 339 E CB -0.425 29.325 29.700 0.083 0.000 0.758 339 E HN 0.345 nan 8.360 nan 0.000 0.467 340 A N 1.121 124.005 122.820 0.107 0.000 1.933 340 A HA -0.125 4.196 4.320 0.003 0.000 0.218 340 A C 2.316 179.942 177.584 0.070 0.000 1.175 340 A CA 0.939 53.047 52.037 0.119 0.000 0.628 340 A CB -0.584 18.513 19.000 0.163 0.000 0.814 340 A HN 0.171 nan 8.150 nan 0.000 0.444 341 I N -1.004 119.593 120.570 0.044 0.000 2.179 341 I HA -0.277 3.895 4.170 0.003 0.000 0.242 341 I C 2.776 178.889 176.117 -0.006 0.000 1.088 341 I CA 1.774 63.071 61.300 -0.005 0.000 1.357 341 I CB -0.234 37.741 38.000 -0.041 0.000 1.051 341 I HN 0.385 nan 8.210 nan 0.000 0.409 342 Q N 1.291 121.095 119.800 0.007 0.000 2.050 342 Q HA -0.180 4.161 4.340 0.003 0.000 0.202 342 Q C 2.042 178.067 176.000 0.042 0.000 0.980 342 Q CA 1.864 57.674 55.803 0.012 0.000 0.840 342 Q CB -0.298 28.449 28.738 0.016 0.000 0.898 342 Q HN 0.492 nan 8.270 nan 0.000 0.424 343 I N -0.240 120.372 120.570 0.070 0.000 2.264 343 I HA -0.247 3.925 4.170 0.003 0.000 0.248 343 I C 1.566 177.755 176.117 0.120 0.000 1.111 343 I CA 0.703 62.078 61.300 0.124 0.000 1.382 343 I CB -0.193 37.902 38.000 0.158 0.000 1.060 343 I HN 0.269 nan 8.210 nan 0.000 0.418 344 L N 0.500 121.704 121.223 -0.031 0.000 2.552 344 L HA 0.056 4.397 4.340 0.003 0.000 0.227 344 L C 1.657 178.504 176.870 -0.039 0.000 1.146 344 L CA 1.045 55.729 54.840 -0.260 0.000 0.858 344 L CB -1.863 39.987 42.059 -0.349 0.000 0.969 344 L HN 0.495 nan 8.230 nan 0.000 0.451 345 G N 0.659 109.473 108.800 0.024 0.000 2.611 345 G HA2 -0.406 3.556 3.960 0.003 0.000 0.301 345 G HA3 -0.406 3.556 3.960 0.003 0.000 0.301 345 G C 1.092 175.973 174.900 -0.032 0.000 1.233 345 G CA 0.347 45.464 45.100 0.027 0.000 0.993 345 G HN 0.353 nan 8.290 nan 0.000 0.553 346 G N -1.209 107.537 108.800 -0.090 0.000 2.469 346 G HA2 -0.124 3.838 3.960 0.003 0.000 0.220 346 G HA3 -0.124 3.838 3.960 0.003 0.000 0.220 346 G C 1.576 176.312 174.900 -0.274 0.000 1.136 346 G CA 1.982 46.953 45.100 -0.215 0.000 0.759 346 G HN 0.723 nan 8.290 nan 0.000 0.562 347 Y N 0.895 121.094 120.300 -0.169 0.000 2.352 347 Y HA 0.037 4.588 4.550 0.002 0.000 0.292 347 Y C 2.960 178.698 175.900 -0.270 0.000 1.136 347 Y CA 0.569 58.455 58.100 -0.357 0.000 1.227 347 Y CB -0.508 37.457 38.460 -0.824 0.000 0.991 347 Y HN 0.209 nan 8.280 nan 0.000 0.545 348 G N -1.715 107.038 108.800 -0.080 0.000 2.509 348 G HA2 -0.289 3.672 3.960 0.003 0.000 0.218 348 G HA3 -0.289 3.672 3.960 0.003 0.000 0.218 348 G C 1.203 176.111 174.900 0.014 0.000 1.124 348 G CA 0.450 45.518 45.100 -0.053 0.000 0.776 348 G HN 0.474 nan 8.290 nan 0.000 0.547 349 Y N 0.810 121.047 120.300 -0.105 0.000 2.482 349 Y HA 0.327 4.878 4.550 0.002 0.000 0.270 349 Y C 1.021 176.889 175.900 -0.054 0.000 1.152 349 Y CA -0.705 57.339 58.100 -0.093 0.000 1.292 349 Y CB 0.461 38.855 38.460 -0.109 0.000 1.070 349 Y HN 0.091 nan 8.280 nan 0.000 0.528 350 V N -1.825 118.104 119.914 0.024 0.000 2.547 350 V HA 0.355 4.476 4.120 0.003 0.000 0.299 350 V C 0.678 176.795 176.094 0.038 0.000 1.040 350 V CA -0.980 61.339 62.300 0.033 0.000 0.913 350 V CB 1.972 33.881 31.823 0.144 0.000 0.992 350 V HN 0.080 nan 8.190 nan 0.000 0.449 351 K N 1.134 121.510 120.400 -0.040 0.000 2.504 351 K HA -0.008 4.314 4.320 0.003 0.000 0.195 351 K C 1.056 177.599 176.600 -0.095 0.000 1.036 351 K CA 0.976 57.217 56.287 -0.077 0.000 0.984 351 K CB -0.019 32.425 32.500 -0.094 0.000 0.788 351 K HN 0.775 nan 8.250 nan 0.000 0.488 352 D N 0.193 120.539 120.400 -0.089 0.000 2.219 352 D HA -0.113 4.528 4.640 0.003 0.000 0.205 352 D C 0.030 176.014 176.300 -0.527 0.000 0.970 352 D CA 1.235 55.052 54.000 -0.305 0.000 0.851 352 D CB 0.126 40.688 40.800 -0.397 0.000 0.943 352 D HN 0.163 nan 8.370 nan 0.000 0.488 353 Y N -0.186 120.060 120.300 -0.090 0.000 2.420 353 Y HA 0.231 4.783 4.550 0.003 0.000 0.334 353 Y C -1.404 174.279 175.900 -0.361 0.000 1.094 353 Y CA -2.390 55.602 58.100 -0.180 0.000 1.126 353 Y CB 1.145 39.539 38.460 -0.110 0.000 1.217 353 Y HN -0.239 nan 8.280 nan 0.000 0.462 354 P HA -0.112 nan 4.420 nan 0.000 0.233 354 P C 1.169 177.807 177.300 -1.103 0.000 1.167 354 P CA 1.133 63.762 63.100 -0.784 0.000 0.770 354 P CB 0.210 31.371 31.700 -0.899 0.000 0.837 355 V N -0.009 119.403 119.914 -0.837 0.000 2.490 355 V HA -0.245 3.877 4.120 0.003 0.000 0.250 355 V C 2.376 178.340 176.094 -0.216 0.000 1.061 355 V CA 2.251 64.247 62.300 -0.506 0.000 1.064 355 V CB -1.894 29.798 31.823 -0.218 0.000 0.670 355 V HN 0.173 nan 8.190 nan 0.000 0.461 356 E N 1.490 121.573 120.200 -0.195 0.000 2.208 356 E HA -0.187 4.164 4.350 0.003 0.000 0.193 356 E C 2.294 178.885 176.600 -0.015 0.000 0.988 356 E CA 1.439 57.795 56.400 -0.073 0.000 0.828 356 E CB -0.580 29.044 29.700 -0.127 0.000 0.763 356 E HN 0.637 nan 8.360 nan 0.000 0.478 357 R N -0.215 120.199 120.500 -0.142 0.000 2.075 357 R HA -0.064 4.278 4.340 0.003 0.000 0.226 357 R C 1.955 178.282 176.300 0.045 0.000 1.114 357 R CA 1.162 57.217 56.100 -0.075 0.000 0.972 357 R CB -0.384 29.828 30.300 -0.148 0.000 0.869 357 R HN 0.353 nan 8.270 nan 0.000 0.437 358 Y N -1.127 119.145 120.300 -0.047 0.000 2.114 358 Y HA -0.352 4.199 4.550 0.003 0.000 0.282 358 Y C 2.261 178.147 175.900 -0.023 0.000 1.165 358 Y CA 0.920 58.981 58.100 -0.065 0.000 1.148 358 Y CB -0.429 37.979 38.460 -0.086 0.000 0.972 358 Y HN 0.328 nan 8.280 nan 0.000 0.504 359 W N 1.417 122.760 121.300 0.073 0.000 2.355 359 W HA -0.177 4.484 4.660 0.002 0.000 0.309 359 W C 2.410 178.926 176.519 -0.005 0.000 1.206 359 W CA 1.587 58.944 57.345 0.020 0.000 1.284 359 W CB -0.253 29.207 29.460 0.001 0.000 1.145 359 W HN -0.141 nan 8.180 nan 0.000 0.502 360 R N 0.006 120.630 120.500 0.207 0.000 2.096 360 R HA -0.168 4.174 4.340 0.003 0.000 0.235 360 R C 1.692 177.886 176.300 -0.176 0.000 1.127 360 R CA 1.800 57.911 56.100 0.019 0.000 0.968 360 R CB -0.606 29.778 30.300 0.141 0.000 0.861 360 R HN 0.174 nan 8.270 nan 0.000 0.440 361 D N 0.366 120.703 120.400 -0.105 0.000 2.103 361 D HA -0.074 4.568 4.640 0.003 0.000 0.199 361 D C 1.751 177.938 176.300 -0.188 0.000 0.978 361 D CA 1.478 55.411 54.000 -0.112 0.000 0.829 361 D CB -0.230 40.545 40.800 -0.042 0.000 0.981 361 D HN 0.209 nan 8.370 nan 0.000 0.464 362 A N 0.575 123.255 122.820 -0.233 0.000 2.015 362 A HA -0.121 4.200 4.320 0.003 0.000 0.219 362 A C 2.080 179.439 177.584 -0.376 0.000 1.163 362 A CA 1.118 52.995 52.037 -0.267 0.000 0.646 362 A CB -0.337 18.523 19.000 -0.233 0.000 0.806 362 A HN 0.000 nan 8.150 nan 0.000 0.448 363 R N -0.341 119.795 120.500 -0.606 0.000 2.127 363 R HA -0.120 4.222 4.340 0.003 0.000 0.238 363 R C 1.716 177.808 176.300 -0.347 0.000 1.134 363 R CA 1.491 57.198 56.100 -0.656 0.000 0.975 363 R CB -0.897 28.784 30.300 -1.032 0.000 0.865 363 R HN 0.440 nan 8.270 nan 0.000 0.447 364 L N 0.526 121.589 121.223 -0.267 0.000 2.201 364 L HA -0.073 4.269 4.340 0.003 0.000 0.212 364 L C 1.924 178.715 176.870 -0.131 0.000 1.105 364 L CA 2.341 57.078 54.840 -0.173 0.000 0.775 364 L CB -0.938 41.036 42.059 -0.143 0.000 0.913 364 L HN 0.478 nan 8.230 nan 0.000 0.440 365 T N -3.535 110.935 114.554 -0.141 0.000 2.929 365 T HA -0.213 4.139 4.350 0.003 0.000 0.271 365 T C 1.908 176.560 174.700 -0.080 0.000 1.085 365 T CA 1.198 63.236 62.100 -0.102 0.000 1.125 365 T CB -0.477 68.326 68.868 -0.107 0.000 0.874 365 T HN 0.402 nan 8.240 nan 0.000 0.494 366 R N -0.299 120.144 120.500 -0.095 0.000 2.310 366 R HA 0.437 4.779 4.340 0.003 0.000 0.202 366 R C 1.567 177.843 176.300 -0.039 0.000 0.933 366 R CA 0.321 56.383 56.100 -0.063 0.000 1.054 366 R CB -0.009 30.247 30.300 -0.073 0.000 0.985 366 R HN 0.482 nan 8.270 nan 0.000 0.489 367 I N -1.402 119.142 120.570 -0.044 0.000 3.570 367 I HA 0.149 4.321 4.170 0.003 0.000 0.270 367 I C 1.381 177.501 176.117 0.005 0.000 1.162 367 I CA -0.097 61.192 61.300 -0.018 0.000 1.413 367 I CB -0.203 37.777 38.000 -0.034 0.000 1.437 367 I HN 0.023 nan 8.210 nan 0.000 0.457 368 G N 0.439 109.236 108.800 -0.006 0.000 2.614 368 G HA2 0.075 4.036 3.960 0.003 0.000 0.239 368 G HA3 0.075 4.036 3.960 0.003 0.000 0.239 368 G C 0.283 175.199 174.900 0.027 0.000 1.240 368 G CA 0.085 45.199 45.100 0.023 0.000 0.842 368 G HN 0.430 nan 8.290 nan 0.000 0.584 369 E N -1.994 118.239 120.200 0.055 0.000 3.065 369 E HA -0.119 4.232 4.350 0.003 0.000 0.277 369 E C 0.564 177.187 176.600 0.039 0.000 1.008 369 E CA 2.158 58.583 56.400 0.041 0.000 0.864 369 E CB -1.404 28.295 29.700 -0.002 0.000 1.439 369 E HN 2.215 nan 8.360 nan 0.000 0.445 370 G N -0.479 108.352 108.800 0.052 0.000 3.438 370 G HA2 0.058 4.019 3.960 0.003 0.000 0.684 370 G HA3 0.058 4.019 3.960 0.003 0.000 0.684 370 G C 0.041 174.960 174.900 0.032 0.000 1.192 370 G CA -0.099 45.028 45.100 0.046 0.000 1.013 370 G HN 0.754 nan 8.290 nan 0.000 0.530 371 T N 0.375 114.951 114.554 0.036 0.000 2.791 371 T HA 0.454 4.805 4.350 0.003 0.000 0.323 371 T C 1.888 176.601 174.700 0.021 0.000 1.082 371 T CA 0.710 62.825 62.100 0.025 0.000 1.084 371 T CB 1.190 70.076 68.868 0.030 0.000 0.992 371 T HN 1.063 nan 8.240 nan 0.000 0.547 372 S N 1.119 116.828 115.700 0.014 0.000 2.400 372 S HA -0.112 4.360 4.470 0.003 0.000 0.232 372 S C 1.959 176.573 174.600 0.023 0.000 1.025 372 S CA 1.415 59.625 58.200 0.017 0.000 0.993 372 S CB -0.483 62.723 63.200 0.009 0.000 0.808 372 S HN 0.819 nan 8.310 nan 0.000 0.478 373 E N 1.316 121.530 120.200 0.023 0.000 2.051 373 E HA -0.038 4.314 4.350 0.003 0.000 0.192 373 E C 1.983 178.599 176.600 0.027 0.000 0.991 373 E CA 0.704 57.119 56.400 0.025 0.000 0.799 373 E CB -0.321 29.395 29.700 0.026 0.000 0.748 373 E HN 0.313 nan 8.360 nan 0.000 0.449 374 I N 0.537 121.125 120.570 0.030 0.000 2.226 374 I HA -0.226 3.945 4.170 0.003 0.000 0.245 374 I C 2.181 178.315 176.117 0.028 0.000 1.100 374 I CA 1.239 62.558 61.300 0.032 0.000 1.374 374 I CB -0.941 37.083 38.000 0.039 0.000 1.057 374 I HN 0.164 nan 8.210 nan 0.000 0.413 375 L N 0.180 121.419 121.223 0.026 0.000 2.083 375 L HA -0.215 4.126 4.340 0.003 0.000 0.209 375 L C 2.484 179.370 176.870 0.027 0.000 1.083 375 L CA 1.328 56.183 54.840 0.025 0.000 0.752 375 L CB -0.629 41.448 42.059 0.029 0.000 0.899 375 L HN 0.205 nan 8.230 nan 0.000 0.433 376 K N 0.168 120.585 120.400 0.030 0.000 2.147 376 K HA -0.129 4.193 4.320 0.003 0.000 0.205 376 K C 2.088 178.704 176.600 0.025 0.000 1.049 376 K CA 1.072 57.378 56.287 0.031 0.000 0.936 376 K CB -0.100 32.419 32.500 0.031 0.000 0.722 376 K HN 0.267 nan 8.250 nan 0.000 0.446 377 L N 0.245 121.482 121.223 0.024 0.000 2.072 377 L HA -0.148 4.194 4.340 0.003 0.000 0.205 377 L C 2.284 179.164 176.870 0.018 0.000 1.079 377 L CA 0.711 55.563 54.840 0.021 0.000 0.752 377 L CB -0.467 41.606 42.059 0.023 0.000 0.906 377 L HN -0.027 nan 8.230 nan 0.000 0.436 378 V N 0.444 120.367 119.914 0.016 0.000 2.332 378 V HA -0.310 3.812 4.120 0.003 0.000 0.248 378 V C 2.329 178.426 176.094 0.004 0.000 1.055 378 V CA 1.944 64.248 62.300 0.006 0.000 1.038 378 V CB -0.311 31.511 31.823 -0.002 0.000 0.651 378 V HN 0.308 nan 8.190 nan 0.000 0.450 379 I N 0.204 120.781 120.570 0.011 0.000 2.202 379 I HA -0.199 3.972 4.170 0.003 0.000 0.242 379 I C 2.677 178.802 176.117 0.013 0.000 1.091 379 I CA 1.415 62.723 61.300 0.013 0.000 1.368 379 I CB -0.628 37.386 38.000 0.024 0.000 1.058 379 I HN 0.268 nan 8.210 nan 0.000 0.410 380 A N 0.959 123.788 122.820 0.016 0.000 1.908 380 A HA -0.236 4.085 4.320 0.003 0.000 0.218 380 A C 2.389 179.980 177.584 0.012 0.000 1.181 380 A CA 1.732 53.778 52.037 0.015 0.000 0.627 380 A CB -0.622 18.388 19.000 0.017 0.000 0.818 380 A HN 0.334 nan 8.150 nan 0.000 0.445 381 R N -1.310 119.197 120.500 0.011 0.000 2.075 381 R HA -0.035 4.306 4.340 0.003 0.000 0.232 381 R C 2.426 178.729 176.300 0.006 0.000 1.126 381 R CA 1.099 57.205 56.100 0.010 0.000 0.963 381 R CB -0.272 30.035 30.300 0.011 0.000 0.858 381 R HN 0.295 nan 8.270 nan 0.000 0.435 382 R N 0.946 121.448 120.500 0.003 0.000 2.081 382 R HA -0.065 4.276 4.340 0.003 0.000 0.235 382 R C 2.298 178.600 176.300 0.003 0.000 1.131 382 R CA 1.195 57.294 56.100 -0.000 0.000 0.960 382 R CB -0.665 29.632 30.300 -0.005 0.000 0.856 382 R HN 0.289 nan 8.270 nan 0.000 0.436 383 L N 0.442 121.669 121.223 0.005 0.000 2.046 383 L HA -0.160 4.181 4.340 0.003 0.000 0.208 383 L C 2.386 179.260 176.870 0.006 0.000 1.077 383 L CA 1.107 55.951 54.840 0.006 0.000 0.747 383 L CB -0.433 41.631 42.059 0.008 0.000 0.896 383 L HN 0.134 nan 8.230 nan 0.000 0.432 384 L N -0.797 120.431 121.223 0.007 0.000 2.217 384 L HA -0.137 4.204 4.340 0.003 0.000 0.211 384 L C 2.438 179.312 176.870 0.007 0.000 1.107 384 L CA 0.862 55.706 54.840 0.008 0.000 0.783 384 L CB -0.373 41.691 42.059 0.009 0.000 0.919 384 L HN 0.291 nan 8.230 nan 0.000 0.442 385 E N 0.533 120.737 120.200 0.007 0.000 2.028 385 E HA -0.172 4.180 4.350 0.003 0.000 0.190 385 E C 2.336 178.939 176.600 0.006 0.000 0.984 385 E CA 1.078 57.483 56.400 0.007 0.000 0.800 385 E CB -0.200 29.504 29.700 0.007 0.000 0.758 385 E HN 0.447 nan 8.360 nan 0.000 0.448 386 A N 1.130 123.953 122.820 0.004 0.000 2.084 386 A HA -0.050 4.272 4.320 0.003 0.000 0.221 386 A C 1.198 178.784 177.584 0.003 0.000 1.161 386 A CA 1.128 53.167 52.037 0.003 0.000 0.653 386 A CB -0.018 18.983 19.000 0.002 0.000 0.802 386 A HN 0.163 nan 8.150 nan 0.000 0.457 387 V N 0.000 119.916 119.914 0.004 0.000 2.409 387 V HA 0.000 4.122 4.120 0.003 0.000 0.244 387 V CA 0.000 62.302 62.300 0.003 0.000 1.235 387 V CB 0.000 31.824 31.823 0.002 0.000 1.184 387 V HN 0.000 nan 8.190 nan 0.000 0.556