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_A 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 0.000 176.568 176.870 -0.503 0.000 1.165 3 L CA 0.000 54.535 54.840 -0.509 0.000 0.813 3 L CB 0.000 41.922 42.059 -0.228 0.000 0.961 4 W N 2.454 123.415 121.300 -0.566 0.000 2.318 4 W HA -0.281 4.379 4.660 0.001 0.000 0.313 4 W C 2.058 178.414 176.519 -0.272 0.000 1.221 4 W CA 2.764 59.920 57.345 -0.314 0.000 1.266 4 W CB -0.237 29.129 29.460 -0.156 0.000 1.150 4 W HN 0.303 nan 8.180 nan 0.000 0.496 5 F N 0.296 120.263 119.950 0.029 0.000 2.661 5 F HA 0.262 4.790 4.527 0.002 0.000 0.298 5 F C 0.667 176.311 175.800 -0.261 0.000 1.137 5 F CA 0.079 57.932 58.000 -0.246 0.000 1.454 5 F CB -1.266 37.789 39.000 0.091 0.000 1.103 5 F HN -0.132 nan 8.300 nan 0.000 0.577 6 E N 0.757 120.781 120.200 -0.293 0.000 2.239 6 E HA 0.225 4.576 4.350 0.001 0.000 0.261 6 E C -0.564 175.919 176.600 -0.195 0.000 1.016 6 E CA -0.932 55.383 56.400 -0.141 0.000 0.882 6 E CB 0.939 30.564 29.700 -0.125 0.000 1.190 6 E HN 0.232 nan 8.360 nan 0.000 0.415 7 E N 0.693 120.820 120.200 -0.123 0.000 2.299 7 E HA 0.144 4.495 4.350 0.001 0.000 0.272 7 E C 0.118 176.654 176.600 -0.106 0.000 1.043 7 E CA -0.372 55.961 56.400 -0.113 0.000 0.895 7 E CB 0.801 30.460 29.700 -0.068 0.000 1.011 7 E HN 0.515 nan 8.360 nan 0.000 0.432 8 G N 1.750 110.482 108.800 -0.113 0.000 2.653 8 G HA2 0.218 4.178 3.960 0.001 0.000 0.265 8 G HA3 0.218 4.178 3.960 0.001 0.000 0.265 8 G C 0.905 175.771 174.900 -0.057 0.000 1.237 8 G CA 0.098 45.145 45.100 -0.089 0.000 0.946 8 G HN 0.591 nan 8.290 nan 0.000 0.522 9 A N -0.843 121.951 122.820 -0.044 0.000 1.902 9 A HA -0.020 4.301 4.320 0.001 0.000 0.217 9 A C 2.086 179.658 177.584 -0.021 0.000 1.181 9 A CA 1.991 54.012 52.037 -0.027 0.000 0.623 9 A CB -0.434 18.553 19.000 -0.022 0.000 0.818 9 A HN 0.727 nan 8.150 nan 0.000 0.443 10 E N -0.317 119.868 120.200 -0.025 0.000 2.152 10 E HA -0.155 4.196 4.350 0.001 0.000 0.192 10 E C 1.982 178.570 176.600 -0.020 0.000 0.983 10 E CA 1.140 57.529 56.400 -0.019 0.000 0.818 10 E CB -0.122 29.566 29.700 -0.021 0.000 0.758 10 E HN 0.736 nan 8.360 nan 0.000 0.467 11 E N 0.728 120.909 120.200 -0.033 0.000 2.047 11 E HA -0.168 4.183 4.350 0.001 0.000 0.191 11 E C 2.180 178.770 176.600 -0.017 0.000 0.987 11 E CA 0.558 56.937 56.400 -0.035 0.000 0.799 11 E CB -0.097 29.569 29.700 -0.058 0.000 0.752 11 E HN 0.076 nan 8.360 nan 0.000 0.449 12 R N 1.184 121.674 120.500 -0.016 0.000 2.105 12 R HA -0.191 4.150 4.340 0.001 0.000 0.239 12 R C 2.216 178.528 176.300 0.020 0.000 1.135 12 R CA 1.497 57.597 56.100 0.000 0.000 0.967 12 R CB 0.001 30.297 30.300 -0.007 0.000 0.861 12 R HN 0.231 nan 8.270 nan 0.000 0.442 13 Q N -0.506 119.304 119.800 0.016 0.000 2.181 13 Q HA -0.136 4.205 4.340 0.001 0.000 0.205 13 Q C 2.055 178.087 176.000 0.054 0.000 0.980 13 Q CA 1.669 57.490 55.803 0.031 0.000 0.862 13 Q CB 0.186 28.935 28.738 0.019 0.000 0.905 13 Q HN 0.241 nan 8.270 nan 0.000 0.429 14 V N 0.377 120.317 119.914 0.042 0.000 2.374 14 V HA -0.174 3.947 4.120 0.001 0.000 0.241 14 V C 2.076 178.227 176.094 0.096 0.000 1.034 14 V CA 1.118 63.453 62.300 0.058 0.000 1.037 14 V CB -0.362 31.456 31.823 -0.008 0.000 0.682 14 V HN 0.290 nan 8.190 nan 0.000 0.463 15 L N 0.669 121.934 121.223 0.069 0.000 2.131 15 L HA -0.061 4.280 4.340 0.001 0.000 0.210 15 L C 2.627 179.581 176.870 0.138 0.000 1.092 15 L CA 1.615 56.530 54.840 0.125 0.000 0.759 15 L CB -1.183 40.917 42.059 0.069 0.000 0.903 15 L HN 0.478 nan 8.230 nan 0.000 0.435 16 G N 0.881 109.739 108.800 0.097 0.000 2.514 16 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 16 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 16 G C -0.691 174.279 174.900 0.116 0.000 1.198 16 G CA 0.883 46.034 45.100 0.084 0.000 0.780 16 G HN 0.330 nan 8.290 nan 0.000 0.565 17 P HA 0.023 nan 4.420 nan 0.000 0.220 17 P C 1.502 178.960 177.300 0.264 0.000 1.152 17 P CA 0.261 63.497 63.100 0.228 0.000 0.812 17 P CB -0.051 31.816 31.700 0.278 0.000 0.792 18 F N 1.059 121.013 119.950 0.005 0.000 2.102 18 F HA -0.138 4.390 4.527 0.001 0.000 0.298 18 F C 2.124 177.859 175.800 -0.108 0.000 1.105 18 F CA 1.541 59.376 58.000 -0.275 0.000 1.239 18 F CB -0.422 38.422 39.000 -0.260 0.000 0.991 18 F HN -0.266 nan 8.300 nan 0.000 0.474 19 R N -0.093 120.393 120.500 -0.023 0.000 2.115 19 R HA -0.117 4.224 4.340 0.001 0.000 0.230 19 R C 2.100 178.327 176.300 -0.123 0.000 1.111 19 R CA 1.160 57.198 56.100 -0.103 0.000 0.976 19 R CB -0.342 29.961 30.300 0.004 0.000 0.870 19 R HN 0.282 nan 8.270 nan 0.000 0.445 20 E N 0.293 120.476 120.200 -0.029 0.000 2.077 20 E HA -0.194 4.157 4.350 0.001 0.000 0.193 20 E C 1.648 178.214 176.600 -0.057 0.000 0.989 20 E CA 1.011 57.400 56.400 -0.018 0.000 0.800 20 E CB -0.263 29.474 29.700 0.062 0.000 0.746 20 E HN 0.254 nan 8.360 nan 0.000 0.452 21 F N 1.393 121.250 119.950 -0.155 0.000 2.171 21 F HA -0.128 4.400 4.527 0.001 0.000 0.300 21 F C 2.052 177.665 175.800 -0.312 0.000 1.090 21 F CA 1.013 58.919 58.000 -0.158 0.000 1.293 21 F CB -0.276 38.648 39.000 -0.127 0.000 1.013 21 F HN -0.086 nan 8.300 nan 0.000 0.486 22 L N 0.158 120.966 121.223 -0.692 0.000 2.017 22 L HA -0.213 4.127 4.340 0.001 0.000 0.208 22 L C 2.566 178.859 176.870 -0.962 0.000 1.073 22 L CA 1.636 55.956 54.840 -0.866 0.000 0.745 22 L CB -0.731 40.945 42.059 -0.639 0.000 0.894 22 L HN 0.080 nan 8.230 nan 0.000 0.432 23 K N -0.161 119.756 120.400 -0.805 0.000 2.057 23 K HA -0.146 4.175 4.320 0.001 0.000 0.207 23 K C 2.159 178.498 176.600 -0.436 0.000 1.049 23 K CA 1.463 57.343 56.287 -0.678 0.000 0.931 23 K CB -0.143 32.167 32.500 -0.317 0.000 0.714 23 K HN 0.290 nan 8.250 nan 0.000 0.440 24 A N 0.841 123.446 122.820 -0.359 0.000 1.930 24 A HA -0.082 4.239 4.320 0.001 0.000 0.215 24 A C 1.750 179.161 177.584 -0.288 0.000 1.176 24 A CA 1.147 53.035 52.037 -0.247 0.000 0.632 24 A CB -0.000 18.915 19.000 -0.142 0.000 0.819 24 A HN 0.130 nan 8.150 nan 0.000 0.445 25 E N -0.776 119.136 120.200 -0.480 0.000 2.290 25 E HA 0.076 4.427 4.350 0.001 0.000 0.197 25 E C 2.045 178.389 176.600 -0.427 0.000 0.948 25 E CA 0.777 56.907 56.400 -0.449 0.000 0.895 25 E CB -0.010 29.333 29.700 -0.595 0.000 0.865 25 E HN 0.350 nan 8.360 nan 0.000 0.486 26 V N 1.567 121.145 119.914 -0.561 0.000 2.374 26 V HA -0.032 4.089 4.120 0.001 0.000 0.241 26 V C 2.433 178.378 176.094 -0.248 0.000 1.034 26 V CA 1.528 63.602 62.300 -0.375 0.000 1.037 26 V CB -0.706 30.878 31.823 -0.399 0.000 0.682 26 V HN 0.183 nan 8.190 nan 0.000 0.463 27 A N 0.768 123.393 122.820 -0.326 0.000 1.917 27 A HA -0.183 4.138 4.320 0.001 0.000 0.219 27 A C 0.616 178.156 177.584 -0.073 0.000 1.182 27 A CA 2.355 54.307 52.037 -0.141 0.000 0.633 27 A CB -2.031 16.844 19.000 -0.207 0.000 0.819 27 A HN 0.551 nan 8.150 nan 0.000 0.448 28 P HA -0.105 nan 4.420 nan 0.000 0.216 28 P C 1.294 178.561 177.300 -0.055 0.000 1.153 28 P CA 1.812 64.869 63.100 -0.071 0.000 0.858 28 P CB -0.232 31.418 31.700 -0.084 0.000 0.789 29 G N -1.679 107.082 108.800 -0.065 0.000 3.393 29 G HA2 0.273 4.233 3.960 0.001 0.000 0.255 29 G HA3 0.273 4.233 3.960 0.001 0.000 0.255 29 G C 1.291 176.164 174.900 -0.046 0.000 1.097 29 G CA 0.489 45.558 45.100 -0.052 0.000 0.780 29 G HN 0.260 nan 8.290 nan 0.000 0.540 30 A N 1.142 123.940 122.820 -0.036 0.000 1.902 30 A HA 0.244 4.565 4.320 0.001 0.000 0.217 30 A C 2.731 180.296 177.584 -0.032 0.000 1.181 30 A CA 2.086 54.109 52.037 -0.023 0.000 0.623 30 A CB -0.543 18.466 19.000 0.016 0.000 0.818 30 A HN 0.673 nan 8.150 nan 0.000 0.443 31 A N -0.336 122.459 122.820 -0.042 0.000 1.902 31 A HA -0.197 4.124 4.320 0.001 0.000 0.217 31 A C 2.043 179.596 177.584 -0.053 0.000 1.181 31 A CA 1.866 53.866 52.037 -0.062 0.000 0.623 31 A CB -0.542 18.411 19.000 -0.078 0.000 0.818 31 A HN 0.679 nan 8.150 nan 0.000 0.443 32 E N -0.404 119.770 120.200 -0.044 0.000 2.106 32 E HA -0.178 4.173 4.350 0.001 0.000 0.192 32 E C 2.235 178.818 176.600 -0.028 0.000 0.984 32 E CA 0.890 57.269 56.400 -0.035 0.000 0.806 32 E CB -0.092 29.590 29.700 -0.030 0.000 0.750 32 E HN 0.576 nan 8.360 nan 0.000 0.458 33 R N 0.294 120.775 120.500 -0.032 0.000 2.115 33 R HA -0.137 4.204 4.340 0.001 0.000 0.230 33 R C 2.042 178.328 176.300 -0.023 0.000 1.111 33 R CA 1.509 57.591 56.100 -0.029 0.000 0.976 33 R CB -0.253 30.019 30.300 -0.047 0.000 0.870 33 R HN 0.277 nan 8.270 nan 0.000 0.445 34 D N 0.878 121.260 120.400 -0.029 0.000 2.178 34 D HA -0.162 4.479 4.640 0.001 0.000 0.202 34 D C 1.919 178.205 176.300 -0.023 0.000 0.974 34 D CA 1.125 55.109 54.000 -0.027 0.000 0.841 34 D CB 0.194 40.971 40.800 -0.039 0.000 0.953 34 D HN 0.259 nan 8.370 nan 0.000 0.478 35 R N -0.715 119.769 120.500 -0.026 0.000 2.173 35 R HA 0.060 4.401 4.340 0.001 0.000 0.208 35 R C 1.913 178.208 176.300 -0.008 0.000 1.035 35 R CA 1.444 57.531 56.100 -0.021 0.000 1.004 35 R CB -0.632 29.650 30.300 -0.030 0.000 0.917 35 R HN 0.237 nan 8.270 nan 0.000 0.462 36 T N -3.333 111.220 114.554 -0.003 0.000 3.040 36 T HA 0.222 4.573 4.350 0.001 0.000 0.252 36 T C 1.531 176.244 174.700 0.023 0.000 1.064 36 T CA 0.466 62.573 62.100 0.010 0.000 1.110 36 T CB 0.355 69.230 68.868 0.013 0.000 0.921 36 T HN 0.417 nan 8.240 nan 0.000 0.480 37 G N 1.817 110.629 108.800 0.019 0.000 2.168 37 G HA2 -0.096 3.865 3.960 0.001 0.000 0.257 37 G HA3 -0.096 3.865 3.960 0.001 0.000 0.257 37 G C 0.275 175.210 174.900 0.058 0.000 0.997 37 G CA 0.065 45.186 45.100 0.035 0.000 0.708 37 G HN 1.290 nan 8.290 nan 0.000 0.520 38 A N 0.002 122.851 122.820 0.048 0.000 2.444 38 A HA 0.571 4.891 4.320 0.001 0.000 0.273 38 A C 0.261 177.883 177.584 0.063 0.000 1.136 38 A CA -0.375 51.707 52.037 0.075 0.000 0.799 38 A CB 0.021 19.058 19.000 0.061 0.000 1.081 38 A HN 1.183 nan 8.150 nan 0.000 0.509 39 F N 6.341 126.253 119.950 -0.063 0.000 2.571 39 F HA 0.207 4.735 4.527 0.001 0.000 0.390 39 F C -1.331 174.348 175.800 -0.202 0.000 1.043 39 F CA -1.501 56.381 58.000 -0.198 0.000 1.164 39 F CB 0.697 39.480 39.000 -0.361 0.000 1.049 39 F HN 0.440 nan 8.300 nan 0.000 0.552 40 P HA -0.019 nan 4.420 nan 0.000 0.244 40 P C 0.291 177.361 177.300 -0.384 0.000 1.769 40 P CA 0.120 62.981 63.100 -0.398 0.000 1.102 40 P CB -0.325 31.183 31.700 -0.320 0.000 1.937 41 W N 2.067 123.320 121.300 -0.078 0.000 2.342 41 W HA -0.206 4.455 4.660 0.002 0.000 0.297 41 W C 2.128 178.641 176.519 -0.010 0.000 1.213 41 W CA 1.294 58.661 57.345 0.036 0.000 1.251 41 W CB -0.264 29.277 29.460 0.136 0.000 1.136 41 W HN 0.288 nan 8.180 nan 0.000 0.526 42 D N 0.423 120.955 120.400 0.220 0.000 2.092 42 D HA -0.225 4.416 4.640 0.001 0.000 0.193 42 D C 1.931 178.308 176.300 0.129 0.000 0.994 42 D CA 1.574 55.663 54.000 0.149 0.000 0.828 42 D CB -1.145 39.720 40.800 0.108 0.000 0.963 42 D HN 0.229 nan 8.370 nan 0.000 0.450 43 L N 0.321 121.593 121.223 0.081 0.000 2.141 43 L HA -0.102 4.239 4.340 0.001 0.000 0.209 43 L C 2.890 179.856 176.870 0.160 0.000 1.094 43 L CA 0.396 55.316 54.840 0.133 0.000 0.763 43 L CB -0.224 41.861 42.059 0.043 0.000 0.908 43 L HN -0.045 nan 8.230 nan 0.000 0.437 44 V N -0.061 119.876 119.914 0.039 0.000 2.287 44 V HA -0.326 3.795 4.120 0.001 0.000 0.248 44 V C 2.683 178.756 176.094 -0.036 0.000 1.053 44 V CA 1.902 64.178 62.300 -0.040 0.000 1.027 44 V CB -0.557 31.152 31.823 -0.190 0.000 0.646 44 V HN 0.428 nan 8.190 nan 0.000 0.447 45 R N -0.339 120.190 120.500 0.048 0.000 2.096 45 R HA -0.165 4.175 4.340 0.001 0.000 0.235 45 R C 2.422 178.775 176.300 0.088 0.000 1.127 45 R CA 1.581 57.711 56.100 0.050 0.000 0.968 45 R CB -0.129 30.218 30.300 0.079 0.000 0.861 45 R HN 0.476 nan 8.270 nan 0.000 0.440 46 K N 0.101 120.593 120.400 0.153 0.000 2.057 46 K HA -0.088 4.233 4.320 0.001 0.000 0.206 46 K C 2.080 178.768 176.600 0.147 0.000 1.050 46 K CA 1.116 57.497 56.287 0.157 0.000 0.935 46 K CB -0.054 32.656 32.500 0.351 0.000 0.715 46 K HN 0.171 nan 8.250 nan 0.000 0.439 47 L N 0.467 121.885 121.223 0.325 0.000 2.083 47 L HA -0.165 4.176 4.340 0.001 0.000 0.209 47 L C 2.470 179.632 176.870 0.487 0.000 1.083 47 L CA 1.002 56.124 54.840 0.470 0.000 0.752 47 L CB -0.545 41.875 42.059 0.601 0.000 0.899 47 L HN 0.200 nan 8.230 nan 0.000 0.433 48 A N -0.311 122.741 122.820 0.386 0.000 2.076 48 A HA -0.220 4.101 4.320 0.001 0.000 0.220 48 A C 2.092 179.774 177.584 0.163 0.000 1.160 48 A CA 1.505 53.725 52.037 0.305 0.000 0.653 48 A CB -0.419 18.638 19.000 0.095 0.000 0.801 48 A HN 0.482 nan 8.150 nan 0.000 0.455 49 E N -1.520 118.722 120.200 0.069 0.000 2.347 49 E HA -0.070 4.281 4.350 0.001 0.000 0.196 49 E C 0.453 176.915 176.600 -0.229 0.000 1.008 49 E CA 0.588 56.910 56.400 -0.129 0.000 0.852 49 E CB -0.117 29.411 29.700 -0.287 0.000 0.783 49 E HN 0.777 nan 8.360 nan 0.000 0.505 50 F N -0.327 119.612 119.950 -0.018 0.000 2.732 50 F HA 0.237 4.765 4.527 0.002 0.000 0.303 50 F C 1.574 177.353 175.800 -0.035 0.000 1.110 50 F CA 0.358 58.338 58.000 -0.033 0.000 1.355 50 F CB 0.690 39.682 39.000 -0.013 0.000 1.081 50 F HN -0.007 nan 8.300 nan 0.000 0.565 51 G N 0.285 109.177 108.800 0.153 0.000 2.166 51 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 51 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 51 G C 1.193 176.168 174.900 0.125 0.000 0.986 51 G CA 0.566 45.739 45.100 0.122 0.000 0.683 51 G HN 0.325 nan 8.290 nan 0.000 0.527 52 V N -0.883 119.124 119.914 0.155 0.000 3.078 52 V HA 0.172 4.293 4.120 0.001 0.000 0.265 52 V C 2.001 178.089 176.094 -0.010 0.000 1.122 52 V CA 1.951 64.285 62.300 0.057 0.000 1.141 52 V CB -0.405 31.429 31.823 0.019 0.000 0.735 52 V HN 0.439 nan 8.190 nan 0.000 0.498 53 F N 0.124 120.144 119.950 0.117 0.000 2.765 53 F HA 0.376 4.904 4.527 0.001 0.000 0.302 53 F C 1.597 177.522 175.800 0.208 0.000 1.111 53 F CA 0.723 58.801 58.000 0.130 0.000 1.359 53 F CB 0.593 39.583 39.000 -0.017 0.000 1.097 53 F HN 0.218 nan 8.300 nan 0.000 0.577 54 G N -1.140 107.767 108.800 0.178 0.000 5.302 54 G HA2 0.372 4.333 3.960 0.001 0.000 0.223 54 G HA3 0.372 4.333 3.960 0.001 0.000 0.223 54 G C 1.083 175.968 174.900 -0.024 0.000 0.832 54 G CA 0.266 45.416 45.100 0.084 0.000 0.714 54 G HN 0.217 nan 8.290 nan 0.000 0.444 55 A N 0.370 123.128 122.820 -0.105 0.000 1.892 55 A HA 0.008 4.329 4.320 0.001 0.000 0.218 55 A C 1.999 179.474 177.584 -0.182 0.000 1.188 55 A CA 1.251 53.207 52.037 -0.135 0.000 0.631 55 A CB -0.230 18.697 19.000 -0.121 0.000 0.822 55 A HN 0.466 nan 8.150 nan 0.000 0.447 56 L N -0.252 120.785 121.223 -0.310 0.000 2.607 56 L HA 0.127 4.468 4.340 0.001 0.000 0.228 56 L C -0.088 176.703 176.870 -0.132 0.000 1.123 56 L CA -0.413 54.286 54.840 -0.235 0.000 0.890 56 L CB 0.123 41.980 42.059 -0.336 0.000 1.103 56 L HN 0.051 nan 8.230 nan 0.000 0.468 57 V N 1.488 121.345 119.914 -0.096 0.000 2.614 57 V HA 0.144 4.265 4.120 0.001 0.000 0.291 57 V C -1.959 174.151 176.094 0.028 0.000 1.049 57 V CA -1.272 61.015 62.300 -0.021 0.000 1.038 57 V CB 0.750 32.579 31.823 0.010 0.000 0.980 57 V HN -0.002 nan 8.190 nan 0.000 0.481 58 P HA 0.106 nan 4.420 nan 0.000 0.268 58 P C 0.676 178.021 177.300 0.075 0.000 1.205 58 P CA -0.020 63.126 63.100 0.077 0.000 0.771 58 P CB 0.537 32.311 31.700 0.123 0.000 0.858 59 E N 2.279 122.496 120.200 0.029 0.000 2.209 59 E HA -0.240 4.111 4.350 0.001 0.000 0.196 59 E C 1.877 178.472 176.600 -0.008 0.000 0.993 59 E CA 1.382 57.791 56.400 0.016 0.000 0.819 59 E CB -0.362 29.337 29.700 -0.002 0.000 0.745 59 E HN 0.497 nan 8.360 nan 0.000 0.477 60 A N 0.534 123.324 122.820 -0.049 0.000 1.986 60 A HA -0.186 4.134 4.320 0.001 0.000 0.220 60 A C 1.336 178.754 177.584 -0.276 0.000 1.171 60 A CA 1.238 53.168 52.037 -0.179 0.000 0.640 60 A CB -0.510 18.339 19.000 -0.251 0.000 0.811 60 A HN 0.337 nan 8.150 nan 0.000 0.451 61 Y N -1.175 119.133 120.300 0.013 0.000 2.625 61 Y HA 0.386 4.937 4.550 0.001 0.000 0.285 61 Y C 1.593 177.511 175.900 0.030 0.000 1.168 61 Y CA 0.292 58.406 58.100 0.023 0.000 1.250 61 Y CB 0.347 38.822 38.460 0.025 0.000 1.130 61 Y HN 0.440 nan 8.280 nan 0.000 0.526 62 G N -0.171 108.699 108.800 0.116 0.000 2.157 62 G HA2 -0.242 3.719 3.960 0.001 0.000 0.248 62 G HA3 -0.242 3.719 3.960 0.001 0.000 0.248 62 G C 0.677 175.632 174.900 0.092 0.000 0.979 62 G CA -0.062 45.095 45.100 0.095 0.000 0.650 62 G HN 0.690 nan 8.290 nan 0.000 0.529 63 G N -1.248 107.608 108.800 0.093 0.000 2.525 63 G HA2 0.710 4.671 3.960 0.001 0.000 0.287 63 G HA3 0.710 4.671 3.960 0.001 0.000 0.287 63 G C 1.083 176.008 174.900 0.041 0.000 1.350 63 G CA 0.558 45.699 45.100 0.068 0.000 1.039 63 G HN 1.256 nan 8.290 nan 0.000 0.513 64 A N -1.916 120.918 122.820 0.022 0.000 2.220 64 A HA 0.483 4.804 4.320 0.001 0.000 0.211 64 A C 1.835 179.418 177.584 -0.002 0.000 1.176 64 A CA 1.243 53.287 52.037 0.010 0.000 0.834 64 A CB -0.405 18.600 19.000 0.009 0.000 0.868 64 A HN 2.326 nan 8.150 nan 0.000 0.488 65 G N 0.087 108.882 108.800 -0.007 0.000 2.305 65 G HA2 -0.231 3.730 3.960 0.001 0.000 0.287 65 G HA3 -0.231 3.730 3.960 0.001 0.000 0.287 65 G C 0.069 174.958 174.900 -0.019 0.000 1.036 65 G CA 0.661 45.754 45.100 -0.012 0.000 0.887 65 G HN 0.479 nan 8.290 nan 0.000 0.505 66 L N 0.215 121.423 121.223 -0.026 0.000 2.439 66 L HA 0.588 4.929 4.340 0.001 0.000 0.259 66 L C 1.495 178.355 176.870 -0.017 0.000 1.129 66 L CA -0.351 54.479 54.840 -0.017 0.000 0.803 66 L CB 1.021 43.078 42.059 -0.004 0.000 1.161 66 L HN 0.425 nan 8.230 nan 0.000 0.462 67 S N -1.096 114.601 115.700 -0.006 0.000 2.624 67 S HA 0.120 4.591 4.470 0.001 0.000 0.263 67 S C 0.853 175.468 174.600 0.025 0.000 1.287 67 S CA -0.500 57.696 58.200 -0.007 0.000 0.990 67 S CB 1.192 64.386 63.200 -0.010 0.000 0.950 67 S HN 0.616 nan 8.310 nan 0.000 0.561 68 T N 0.582 115.146 114.554 0.017 0.000 2.951 68 T HA -0.027 4.324 4.350 0.001 0.000 0.268 68 T C 1.847 176.608 174.700 0.102 0.000 1.073 68 T CA 1.112 63.257 62.100 0.075 0.000 1.134 68 T CB -0.318 68.551 68.868 0.001 0.000 0.884 68 T HN 0.681 nan 8.240 nan 0.000 0.479 69 R N 0.603 121.132 120.500 0.047 0.000 2.070 69 R HA -0.051 4.289 4.340 0.001 0.000 0.233 69 R C 2.338 178.656 176.300 0.030 0.000 1.137 69 R CA 1.222 57.343 56.100 0.036 0.000 0.945 69 R CB -0.511 29.768 30.300 -0.036 0.000 0.845 69 R HN 0.271 nan 8.270 nan 0.000 0.430 70 L N 0.682 121.914 121.223 0.014 0.000 2.056 70 L HA -0.108 4.233 4.340 0.001 0.000 0.207 70 L C 2.042 178.918 176.870 0.010 0.000 1.078 70 L CA 1.587 56.425 54.840 -0.004 0.000 0.749 70 L CB -0.923 41.127 42.059 -0.014 0.000 0.901 70 L HN 0.247 nan 8.230 nan 0.000 0.433 71 F N 0.684 120.578 119.950 -0.092 0.000 2.095 71 F HA -0.203 4.324 4.527 0.002 0.000 0.298 71 F C 2.300 178.030 175.800 -0.116 0.000 1.104 71 F CA 1.672 59.602 58.000 -0.116 0.000 1.232 71 F CB -0.992 37.943 39.000 -0.108 0.000 0.987 71 F HN 0.143 nan 8.300 nan 0.000 0.475 72 A N 0.796 123.428 122.820 -0.314 0.000 1.908 72 A HA -0.208 4.113 4.320 0.001 0.000 0.218 72 A C 2.405 179.772 177.584 -0.361 0.000 1.181 72 A CA 1.841 53.586 52.037 -0.487 0.000 0.627 72 A CB -0.809 18.025 19.000 -0.275 0.000 0.818 72 A HN 0.485 nan 8.150 nan 0.000 0.445 73 R N -1.143 119.297 120.500 -0.100 0.000 2.096 73 R HA -0.079 4.262 4.340 0.001 0.000 0.235 73 R C 2.254 178.513 176.300 -0.067 0.000 1.127 73 R CA 1.715 57.808 56.100 -0.011 0.000 0.968 73 R CB -0.386 29.923 30.300 0.016 0.000 0.861 73 R HN 0.584 nan 8.270 nan 0.000 0.440 74 M N -0.128 119.391 119.600 -0.135 0.000 2.175 74 M HA -0.140 4.341 4.480 0.001 0.000 0.264 74 M C 2.271 178.543 176.300 -0.047 0.000 1.063 74 M CA 1.287 56.548 55.300 -0.064 0.000 1.119 74 M CB -0.147 32.281 32.600 -0.288 0.000 1.377 74 M HN -0.024 nan 8.290 nan 0.000 0.415 75 V N 0.546 120.264 119.914 -0.328 0.000 2.343 75 V HA -0.277 3.844 4.120 0.001 0.000 0.247 75 V C 2.283 178.264 176.094 -0.187 0.000 1.051 75 V CA 2.120 64.220 62.300 -0.334 0.000 1.036 75 V CB -0.768 30.697 31.823 -0.596 0.000 0.654 75 V HN 0.534 nan 8.190 nan 0.000 0.451 76 E N 0.168 120.254 120.200 -0.191 0.000 2.085 76 E HA -0.250 4.101 4.350 0.001 0.000 0.194 76 E C 2.254 178.842 176.600 -0.019 0.000 0.994 76 E CA 1.460 57.800 56.400 -0.099 0.000 0.801 76 E CB -0.201 29.479 29.700 -0.033 0.000 0.743 76 E HN 0.568 nan 8.360 nan 0.000 0.453 77 A N 1.085 123.918 122.820 0.022 0.000 1.902 77 A HA -0.173 4.148 4.320 0.001 0.000 0.217 77 A C 2.164 179.805 177.584 0.095 0.000 1.181 77 A CA 1.431 53.502 52.037 0.056 0.000 0.623 77 A CB -0.630 18.460 19.000 0.150 0.000 0.818 77 A HN 0.325 nan 8.150 nan 0.000 0.443 78 I N -0.216 120.410 120.570 0.093 0.000 2.179 78 I HA -0.277 3.894 4.170 0.001 0.000 0.242 78 I C 2.961 179.112 176.117 0.056 0.000 1.088 78 I CA 1.082 62.426 61.300 0.073 0.000 1.357 78 I CB -0.397 37.641 38.000 0.064 0.000 1.051 78 I HN 0.347 nan 8.210 nan 0.000 0.409 79 A N 0.041 122.857 122.820 -0.005 0.000 1.978 79 A HA -0.297 4.024 4.320 0.001 0.000 0.220 79 A C 2.286 179.814 177.584 -0.093 0.000 1.170 79 A CA 1.515 53.520 52.037 -0.054 0.000 0.636 79 A CB -1.113 17.833 19.000 -0.090 0.000 0.810 79 A HN 0.551 nan 8.150 nan 0.000 0.448 80 Y N -1.256 118.895 120.300 -0.248 0.000 2.256 80 Y HA -0.272 4.278 4.550 0.001 0.000 0.288 80 Y C 1.838 177.412 175.900 -0.542 0.000 1.155 80 Y CA 2.248 60.074 58.100 -0.457 0.000 1.203 80 Y CB -0.175 37.942 38.460 -0.572 0.000 0.980 80 Y HN 0.452 nan 8.280 nan 0.000 0.530 81 Y N -2.020 118.295 120.300 0.025 0.000 2.558 81 Y HA 0.173 4.724 4.550 0.002 0.000 0.273 81 Y C 0.260 176.141 175.900 -0.032 0.000 1.100 81 Y CA 0.278 58.371 58.100 -0.011 0.000 1.276 81 Y CB 0.729 39.182 38.460 -0.012 0.000 1.196 81 Y HN -0.160 nan 8.280 nan 0.000 0.527 82 D N -0.491 119.967 120.400 0.097 0.000 2.478 82 D HA 0.175 4.815 4.640 0.001 0.000 0.240 82 D C 0.730 177.029 176.300 -0.001 0.000 1.364 82 D CA 0.077 54.099 54.000 0.037 0.000 0.987 82 D CB 1.778 42.587 40.800 0.015 0.000 1.328 82 D HN 0.303 nan 8.370 nan 0.000 0.584 83 G N 2.429 111.221 108.800 -0.013 0.000 2.418 83 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 83 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 83 G C 1.397 176.277 174.900 -0.033 0.000 1.158 83 G CA 1.173 46.251 45.100 -0.037 0.000 0.771 83 G HN 0.561 nan 8.290 nan 0.000 0.545 84 A N 0.500 123.305 122.820 -0.025 0.000 1.908 84 A HA 0.052 4.372 4.320 0.001 0.000 0.218 84 A C 2.438 180.011 177.584 -0.018 0.000 1.181 84 A CA 1.339 53.365 52.037 -0.019 0.000 0.627 84 A CB -0.444 18.543 19.000 -0.022 0.000 0.818 84 A HN 0.361 nan 8.150 nan 0.000 0.445 85 L N -1.044 120.161 121.223 -0.031 0.000 2.093 85 L HA -0.172 4.169 4.340 0.001 0.000 0.208 85 L C 3.114 179.981 176.870 -0.004 0.000 1.085 85 L CA 0.922 55.750 54.840 -0.021 0.000 0.755 85 L CB -0.483 41.565 42.059 -0.018 0.000 0.904 85 L HN 0.470 nan 8.230 nan 0.000 0.435 86 A N -0.004 122.804 122.820 -0.020 0.000 1.883 86 A HA -0.259 4.062 4.320 0.001 0.000 0.217 86 A C 2.173 179.729 177.584 -0.047 0.000 1.186 86 A CA 1.833 53.843 52.037 -0.045 0.000 0.624 86 A CB -0.749 18.212 19.000 -0.065 0.000 0.822 86 A HN 0.343 nan 8.150 nan 0.000 0.444 87 L N -0.182 121.023 121.223 -0.030 0.000 2.046 87 L HA -0.119 4.221 4.340 0.001 0.000 0.208 87 L C 2.447 179.336 176.870 0.031 0.000 1.077 87 L CA 2.829 57.662 54.840 -0.011 0.000 0.747 87 L CB -1.048 41.007 42.059 -0.006 0.000 0.896 87 L HN 0.386 nan 8.230 nan 0.000 0.432 88 T N -1.004 113.586 114.554 0.059 0.000 2.684 88 T HA -0.191 4.160 4.350 0.001 0.000 0.267 88 T C 1.936 176.701 174.700 0.107 0.000 1.036 88 T CA 1.854 64.036 62.100 0.135 0.000 1.148 88 T CB -0.486 68.489 68.868 0.178 0.000 0.863 88 T HN 0.224 nan 8.240 nan 0.000 0.436 89 V N 1.641 121.536 119.914 -0.031 0.000 2.270 89 V HA -0.146 3.974 4.120 0.001 0.000 0.245 89 V C 2.909 179.002 176.094 -0.002 0.000 1.043 89 V CA 1.701 63.862 62.300 -0.231 0.000 1.014 89 V CB -1.276 30.392 31.823 -0.258 0.000 0.645 89 V HN 0.537 nan 8.190 nan 0.000 0.447 90 A N 0.797 123.634 122.820 0.029 0.000 1.883 90 A HA -0.236 4.085 4.320 0.001 0.000 0.217 90 A C 2.575 180.211 177.584 0.087 0.000 1.186 90 A CA 2.614 54.713 52.037 0.104 0.000 0.624 90 A CB -0.833 18.146 19.000 -0.035 0.000 0.822 90 A HN 0.688 nan 8.150 nan 0.000 0.444 91 S N -0.801 114.927 115.700 0.047 0.000 2.357 91 S HA -0.245 4.226 4.470 0.001 0.000 0.221 91 S C 1.925 176.533 174.600 0.014 0.000 1.031 91 S CA 1.533 59.740 58.200 0.012 0.000 0.982 91 S CB -0.948 62.281 63.200 0.047 0.000 0.853 91 S HN 0.783 nan 8.310 nan 0.000 0.458 92 H N 2.425 121.496 119.070 0.002 0.000 2.319 92 H HA -0.060 4.497 4.556 0.001 0.000 0.297 92 H C 2.188 177.484 175.328 -0.054 0.000 1.097 92 H CA 2.334 58.396 56.048 0.023 0.000 1.285 92 H CB -0.437 29.422 29.762 0.162 0.000 1.368 92 H HN 0.393 nan 8.280 nan 0.000 0.495 93 N N -0.337 118.340 118.700 -0.039 0.000 2.109 93 N HA -0.107 4.634 4.740 0.001 0.000 0.188 93 N C 2.093 177.426 175.510 -0.294 0.000 1.034 93 N CA 1.554 54.468 53.050 -0.226 0.000 0.846 93 N CB -0.187 38.105 38.487 -0.324 0.000 1.010 93 N HN 0.343 nan 8.380 nan 0.000 0.425 94 S N 1.280 116.859 115.700 -0.201 0.000 2.368 94 S HA 0.041 4.511 4.470 0.001 0.000 0.224 94 S C 2.134 176.493 174.600 -0.402 0.000 1.029 94 S CA 0.764 58.821 58.200 -0.238 0.000 0.988 94 S CB -0.066 63.058 63.200 -0.127 0.000 0.838 94 S HN 0.178 nan 8.310 nan 0.000 0.462 95 L N 0.752 121.673 121.223 -0.504 0.000 2.129 95 L HA 0.215 4.556 4.340 0.001 0.000 0.200 95 L C 2.849 179.300 176.870 -0.698 0.000 1.159 95 L CA 0.778 55.034 54.840 -0.972 0.000 0.795 95 L CB -1.125 40.324 42.059 -1.017 0.000 0.951 95 L HN 0.253 nan 8.230 nan 0.000 0.463 96 A N 0.179 122.790 122.820 -0.348 0.000 1.851 96 A HA -0.221 4.100 4.320 0.001 0.000 0.216 96 A C 2.347 179.793 177.584 -0.230 0.000 1.195 96 A CA 2.774 54.726 52.037 -0.142 0.000 0.622 96 A CB -1.277 17.631 19.000 -0.153 0.000 0.831 96 A HN 0.488 nan 8.150 nan 0.000 0.444 97 T N -0.371 113.981 114.554 -0.335 0.000 2.708 97 T HA -0.022 4.329 4.350 0.001 0.000 0.266 97 T C 1.965 176.530 174.700 -0.225 0.000 1.037 97 T CA 1.503 63.417 62.100 -0.310 0.000 1.146 97 T CB -0.715 67.909 68.868 -0.407 0.000 0.865 97 T HN 0.609 nan 8.240 nan 0.000 0.435 98 G N -0.054 108.598 108.800 -0.246 0.000 2.422 98 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 98 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 98 G C 1.258 176.092 174.900 -0.109 0.000 1.146 98 G CA 0.985 45.965 45.100 -0.200 0.000 0.769 98 G HN 0.646 nan 8.290 nan 0.000 0.547 99 H N -0.128 118.816 119.070 -0.211 0.000 2.357 99 H HA 0.089 4.646 4.556 0.001 0.000 0.301 99 H C 2.577 177.848 175.328 -0.096 0.000 1.082 99 H CA 0.870 56.860 56.048 -0.097 0.000 1.342 99 H CB 0.020 29.817 29.762 0.058 0.000 1.389 99 H HN 0.335 nan 8.280 nan 0.000 0.511 100 I N 0.148 120.714 120.570 -0.007 0.000 2.252 100 I HA -0.233 3.937 4.170 0.001 0.000 0.245 100 I C 2.345 178.421 176.117 -0.069 0.000 1.102 100 I CA 0.597 61.838 61.300 -0.097 0.000 1.385 100 I CB -0.074 37.812 38.000 -0.190 0.000 1.064 100 I HN 0.316 nan 8.210 nan 0.000 0.414 101 L N 0.576 121.745 121.223 -0.089 0.000 2.083 101 L HA -0.188 4.152 4.340 0.001 0.000 0.209 101 L C 2.171 179.008 176.870 -0.056 0.000 1.083 101 L CA 1.710 56.489 54.840 -0.102 0.000 0.752 101 L CB -0.564 41.429 42.059 -0.111 0.000 0.899 101 L HN 0.175 nan 8.230 nan 0.000 0.433 102 L N 0.006 121.214 121.223 -0.026 0.000 2.007 102 L HA 0.069 4.410 4.340 0.001 0.000 0.205 102 L C 2.125 179.007 176.870 0.019 0.000 1.073 102 L CA 2.151 56.987 54.840 -0.007 0.000 0.744 102 L CB -0.893 41.152 42.059 -0.023 0.000 0.898 102 L HN 0.206 nan 8.230 nan 0.000 0.435 103 A N -0.825 122.033 122.820 0.063 0.000 2.348 103 A HA 0.485 4.806 4.320 0.001 0.000 0.224 103 A C 1.200 178.802 177.584 0.030 0.000 1.227 103 A CA 0.202 52.276 52.037 0.061 0.000 0.885 103 A CB -1.050 18.022 19.000 0.120 0.000 0.933 103 A HN 0.443 nan 8.150 nan 0.000 0.506 104 G N 0.857 109.663 108.800 0.009 0.000 2.442 104 G HA2 0.406 4.367 3.960 0.001 0.000 0.249 104 G HA3 0.406 4.367 3.960 0.001 0.000 0.249 104 G C 0.493 175.397 174.900 0.006 0.000 1.263 104 G CA 0.490 45.590 45.100 -0.001 0.000 0.846 104 G HN 0.578 nan 8.290 nan 0.000 0.555 105 S N 1.104 116.820 115.700 0.028 0.000 2.634 105 S HA 0.195 4.666 4.470 0.001 0.000 0.261 105 S C 1.037 175.660 174.600 0.039 0.000 1.271 105 S CA -0.401 57.822 58.200 0.039 0.000 0.985 105 S CB 1.290 64.522 63.200 0.052 0.000 0.968 105 S HN 0.571 nan 8.310 nan 0.000 0.568 106 E N 0.712 120.953 120.200 0.068 0.000 2.150 106 E HA -0.066 4.285 4.350 0.001 0.000 0.193 106 E C 2.252 178.921 176.600 0.115 0.000 0.985 106 E CA 1.376 57.848 56.400 0.118 0.000 0.814 106 E CB -0.962 28.826 29.700 0.147 0.000 0.752 106 E HN 0.761 nan 8.360 nan 0.000 0.466 107 A N 1.234 124.104 122.820 0.083 0.000 1.898 107 A HA -0.200 4.121 4.320 0.001 0.000 0.216 107 A C 2.142 179.753 177.584 0.045 0.000 1.181 107 A CA 1.324 53.403 52.037 0.070 0.000 0.620 107 A CB -0.428 18.608 19.000 0.061 0.000 0.819 107 A HN 0.197 nan 8.150 nan 0.000 0.442 108 Q N -0.314 119.525 119.800 0.064 0.000 2.119 108 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 108 Q C 2.032 178.095 176.000 0.105 0.000 0.972 108 Q CA 1.486 57.362 55.803 0.122 0.000 0.847 108 Q CB -0.166 28.705 28.738 0.223 0.000 0.903 108 Q HN 0.604 nan 8.270 nan 0.000 0.433 109 K N 0.501 120.882 120.400 -0.031 0.000 2.057 109 K HA -0.200 4.121 4.320 0.001 0.000 0.207 109 K C 2.020 178.493 176.600 -0.212 0.000 1.049 109 K CA 1.317 57.441 56.287 -0.273 0.000 0.931 109 K CB 0.019 32.097 32.500 -0.702 0.000 0.714 109 K HN 0.043 nan 8.250 nan 0.000 0.440 110 E N 1.115 121.336 120.200 0.036 0.000 2.150 110 E HA -0.102 4.248 4.350 0.001 0.000 0.193 110 E C 1.585 178.237 176.600 0.087 0.000 0.985 110 E CA 1.366 57.901 56.400 0.225 0.000 0.814 110 E CB -0.058 29.786 29.700 0.239 0.000 0.752 110 E HN 0.262 nan 8.360 nan 0.000 0.466 111 A N -1.075 121.722 122.820 -0.040 0.000 1.970 111 A HA 0.062 4.383 4.320 0.001 0.000 0.216 111 A C 1.774 179.232 177.584 -0.211 0.000 1.170 111 A CA 0.965 52.895 52.037 -0.178 0.000 0.645 111 A CB -0.423 18.334 19.000 -0.404 0.000 0.816 111 A HN 0.338 nan 8.150 nan 0.000 0.447 112 F N -0.987 119.001 119.950 0.063 0.000 2.514 112 F HA 0.223 4.751 4.527 0.001 0.000 0.281 112 F C 1.956 177.739 175.800 -0.030 0.000 1.060 112 F CA -0.002 57.968 58.000 -0.051 0.000 1.397 112 F CB -0.133 38.752 39.000 -0.191 0.000 1.129 112 F HN 0.005 nan 8.300 nan 0.000 0.620 113 L N 0.597 121.900 121.223 0.133 0.000 2.012 113 L HA -0.150 4.191 4.340 0.001 0.000 0.210 113 L C -0.589 176.363 176.870 0.138 0.000 1.073 113 L CA 1.592 56.477 54.840 0.075 0.000 0.748 113 L CB -2.023 40.011 42.059 -0.042 0.000 0.891 113 L HN 0.052 nan 8.230 nan 0.000 0.431 114 P HA -0.214 nan 4.420 nan 0.000 0.216 114 P C 1.406 178.800 177.300 0.157 0.000 1.157 114 P CA 1.593 64.791 63.100 0.163 0.000 0.880 114 P CB 0.021 31.814 31.700 0.154 0.000 0.791 115 K N -1.018 119.490 120.400 0.180 0.000 2.103 115 K HA -0.018 4.302 4.320 0.001 0.000 0.204 115 K C 2.123 178.844 176.600 0.201 0.000 1.052 115 K CA 0.967 57.368 56.287 0.190 0.000 0.945 115 K CB -0.585 32.065 32.500 0.251 0.000 0.722 115 K HN 0.141 nan 8.250 nan 0.000 0.443 116 L N 0.437 121.782 121.223 0.203 0.000 2.056 116 L HA -0.144 4.197 4.340 0.001 0.000 0.207 116 L C 2.534 179.613 176.870 0.349 0.000 1.078 116 L CA 1.057 56.051 54.840 0.258 0.000 0.749 116 L CB -0.469 41.638 42.059 0.079 0.000 0.901 116 L HN 0.182 nan 8.230 nan 0.000 0.433 117 A N -0.180 122.777 122.820 0.229 0.000 1.969 117 A HA -0.180 4.141 4.320 0.001 0.000 0.218 117 A C 2.430 180.147 177.584 0.222 0.000 1.169 117 A CA 1.829 53.997 52.037 0.219 0.000 0.635 117 A CB -0.522 18.565 19.000 0.145 0.000 0.810 117 A HN 0.514 nan 8.150 nan 0.000 0.445 118 S N -2.263 113.544 115.700 0.178 0.000 2.528 118 S HA 0.366 4.837 4.470 0.001 0.000 0.219 118 S C 1.480 176.139 174.600 0.098 0.000 0.985 118 S CA 1.098 59.376 58.200 0.130 0.000 0.914 118 S CB -0.174 63.084 63.200 0.095 0.000 0.776 118 S HN 1.887 nan 8.310 nan 0.000 0.526 119 G N 1.337 110.201 108.800 0.107 0.000 2.179 119 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 119 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 119 G C 0.711 175.590 174.900 -0.034 0.000 0.977 119 G CA 0.399 45.437 45.100 -0.104 0.000 0.641 119 G HN 0.465 nan 8.290 nan 0.000 0.533 120 E N -0.054 120.180 120.200 0.056 0.000 2.204 120 E HA 0.208 4.559 4.350 0.001 0.000 0.194 120 E C 1.407 178.070 176.600 0.105 0.000 0.989 120 E CA 1.350 57.790 56.400 0.067 0.000 0.824 120 E CB 0.016 29.764 29.700 0.080 0.000 0.756 120 E HN 1.220 nan 8.360 nan 0.000 0.477 121 A N 0.909 123.821 122.820 0.152 0.000 2.359 121 A HA 0.571 4.892 4.320 0.001 0.000 0.303 121 A C -0.533 177.185 177.584 0.223 0.000 1.066 121 A CA -0.615 51.534 52.037 0.186 0.000 0.730 121 A CB 0.947 20.078 19.000 0.219 0.000 1.211 121 A HN 0.037 nan 8.150 nan 0.000 0.439 122 L N 1.970 123.318 121.223 0.207 0.000 2.357 122 L HA 0.628 4.969 4.340 0.001 0.000 0.273 122 L C 0.983 177.964 176.870 0.185 0.000 1.080 122 L CA -0.572 54.428 54.840 0.267 0.000 0.803 122 L CB 1.531 43.692 42.059 0.170 0.000 1.174 122 L HN 0.807 nan 8.230 nan 0.000 0.443 123 G N 0.901 109.883 108.800 0.302 0.000 2.371 123 G HA2 0.642 4.603 3.960 0.001 0.000 0.326 123 G HA3 0.642 4.603 3.960 0.001 0.000 0.326 123 G C -1.005 173.841 174.900 -0.090 0.000 1.127 123 G CA -0.345 44.719 45.100 -0.059 0.000 0.885 123 G HN 0.733 nan 8.290 nan 0.000 0.477 124 A N 1.338 124.004 122.820 -0.256 0.000 2.343 124 A HA 0.659 4.979 4.320 0.001 0.000 0.316 124 A C -1.759 175.831 177.584 0.010 0.000 1.104 124 A CA -0.652 51.285 52.037 -0.166 0.000 0.768 124 A CB 1.265 20.016 19.000 -0.416 0.000 1.213 124 A HN 0.730 nan 8.150 nan 0.000 0.456 125 W N 2.752 124.000 121.300 -0.086 0.000 2.336 125 W HA 0.568 5.228 4.660 0.001 0.000 0.315 125 W C 0.286 176.816 176.519 0.019 0.000 1.016 125 W CA -0.575 56.744 57.345 -0.043 0.000 1.318 125 W CB 1.543 30.989 29.460 -0.024 0.000 1.247 125 W HN 0.853 nan 8.180 nan 0.000 0.414 126 G N 5.877 114.598 108.800 -0.131 0.000 2.696 126 G HA2 0.340 4.301 3.960 0.001 0.000 0.329 126 G HA3 0.340 4.301 3.960 0.001 0.000 0.329 126 G C -0.396 174.307 174.900 -0.328 0.000 0.973 126 G CA -0.276 44.742 45.100 -0.137 0.000 1.257 126 G HN 0.617 nan 8.290 nan 0.000 0.456 127 L N 2.403 123.405 121.223 -0.369 0.000 2.541 127 L HA 0.389 4.730 4.340 0.001 0.000 0.187 127 L C 1.480 178.270 176.870 -0.132 0.000 1.098 127 L CA 0.894 55.507 54.840 -0.377 0.000 0.846 127 L CB -0.231 41.461 42.059 -0.611 0.000 1.151 127 L HN 0.266 nan 8.230 nan 0.000 0.492 128 T N 2.189 116.718 114.554 -0.041 0.000 2.946 128 T HA 0.179 4.530 4.350 0.001 0.000 0.311 128 T C -0.274 174.404 174.700 -0.036 0.000 1.063 128 T CA 0.171 62.279 62.100 0.014 0.000 1.139 128 T CB 0.111 69.042 68.868 0.105 0.000 0.994 128 T HN 0.315 nan 8.240 nan 0.000 0.547 129 E N 2.911 123.083 120.200 -0.046 0.000 2.359 129 E HA 0.246 4.596 4.350 0.001 0.000 0.266 129 E C -2.018 174.519 176.600 -0.105 0.000 0.920 129 E CA -2.427 53.923 56.400 -0.083 0.000 0.788 129 E CB 1.522 31.184 29.700 -0.062 0.000 1.279 129 E HN 0.188 nan 8.360 nan 0.000 0.438 130 P HA -0.158 nan 4.420 nan 0.000 0.218 130 P C 0.934 178.196 177.300 -0.065 0.000 1.146 130 P CA 1.317 64.336 63.100 -0.135 0.000 0.813 130 P CB 0.171 31.800 31.700 -0.119 0.000 0.778 131 G N -2.136 106.636 108.800 -0.047 0.000 3.020 131 G HA2 0.136 4.097 3.960 0.001 0.000 0.217 131 G HA3 0.136 4.097 3.960 0.001 0.000 0.217 131 G C -0.143 174.750 174.900 -0.012 0.000 1.144 131 G CA 0.195 45.280 45.100 -0.025 0.000 0.760 131 G HN 0.375 nan 8.290 nan 0.000 0.548 132 S N -1.390 114.305 115.700 -0.009 0.000 2.603 132 S HA 0.654 5.125 4.470 0.001 0.000 0.274 132 S C 0.208 174.828 174.600 0.033 0.000 1.168 132 S CA -0.002 58.203 58.200 0.009 0.000 0.963 132 S CB 1.628 64.824 63.200 -0.007 0.000 1.078 132 S HN 0.310 nan 8.310 nan 0.000 0.477 133 G N 1.369 110.205 108.800 0.060 0.000 2.639 133 G HA2 0.155 4.116 3.960 0.001 0.000 0.201 133 G HA3 0.155 4.116 3.960 0.001 0.000 0.201 133 G C 1.234 176.190 174.900 0.093 0.000 1.260 133 G CA 0.651 45.807 45.100 0.093 0.000 0.749 133 G HN 0.773 nan 8.290 nan 0.000 0.611 134 S N 0.574 116.322 115.700 0.080 0.000 2.355 134 S HA -0.131 4.340 4.470 0.001 0.000 0.222 134 S C 1.238 175.886 174.600 0.081 0.000 1.031 134 S CA 1.784 60.030 58.200 0.077 0.000 0.993 134 S CB -0.346 62.890 63.200 0.059 0.000 0.859 134 S HN 0.246 nan 8.310 nan 0.000 0.453 135 D N 0.771 121.205 120.400 0.057 0.000 2.994 135 D HA 0.489 5.129 4.640 0.001 0.000 0.240 135 D C 1.036 177.352 176.300 0.027 0.000 1.195 135 D CA 0.430 54.452 54.000 0.035 0.000 0.957 135 D CB 0.160 40.965 40.800 0.007 0.000 1.105 135 D HN 0.337 nan 8.370 nan 0.000 0.477 136 A N 1.560 124.434 122.820 0.090 0.000 1.978 136 A HA -0.119 4.202 4.320 0.001 0.000 0.220 136 A C 2.240 179.825 177.584 0.003 0.000 1.170 136 A CA 1.580 53.683 52.037 0.110 0.000 0.636 136 A CB -0.592 18.558 19.000 0.249 0.000 0.810 136 A HN 0.505 nan 8.150 nan 0.000 0.448 137 A N -0.623 122.083 122.820 -0.189 0.000 2.186 137 A HA 0.235 4.555 4.320 0.001 0.000 0.219 137 A C 1.876 179.284 177.584 -0.294 0.000 1.159 137 A CA 1.491 53.182 52.037 -0.575 0.000 0.680 137 A CB -0.638 17.904 19.000 -0.764 0.000 0.787 137 A HN 1.149 nan 8.150 nan 0.000 0.467 138 A N -0.374 122.353 122.820 -0.156 0.000 2.476 138 A HA 0.524 4.845 4.320 0.001 0.000 0.263 138 A C 0.551 178.088 177.584 -0.078 0.000 1.342 138 A CA -0.515 51.457 52.037 -0.108 0.000 0.926 138 A CB -0.557 18.399 19.000 -0.073 0.000 1.019 138 A HN 0.428 nan 8.150 nan 0.000 0.515 139 L N -0.244 120.932 121.223 -0.079 0.000 2.554 139 L HA -0.047 4.293 4.340 0.001 0.000 0.293 139 L C 1.648 178.488 176.870 -0.050 0.000 1.252 139 L CA 0.409 55.217 54.840 -0.054 0.000 0.862 139 L CB 0.444 42.475 42.059 -0.045 0.000 1.113 139 L HN 0.460 nan 8.230 nan 0.000 0.510 140 K N 0.501 120.875 120.400 -0.044 0.000 2.380 140 K HA 0.100 4.421 4.320 0.001 0.000 0.198 140 K C 0.359 176.937 176.600 -0.037 0.000 1.070 140 K CA -0.055 56.208 56.287 -0.039 0.000 1.040 140 K CB 0.585 33.062 32.500 -0.037 0.000 0.903 140 K HN 0.664 nan 8.250 nan 0.000 0.549 141 T N 2.102 116.631 114.554 -0.041 0.000 2.940 141 T HA 0.093 4.444 4.350 0.001 0.000 0.309 141 T C -0.401 174.276 174.700 -0.039 0.000 1.056 141 T CA 0.518 62.592 62.100 -0.044 0.000 1.137 141 T CB 0.894 69.732 68.868 -0.050 0.000 0.976 141 T HN 0.097 nan 8.240 nan 0.000 0.547 142 K N 0.839 121.212 120.400 -0.045 0.000 2.385 142 K HA 0.718 5.039 4.320 0.001 0.000 0.248 142 K C -1.081 175.482 176.600 -0.062 0.000 0.955 142 K CA -0.864 55.404 56.287 -0.031 0.000 0.816 142 K CB 2.233 34.727 32.500 -0.010 0.000 1.250 142 K HN 0.595 nan 8.250 nan 0.000 0.434 143 A N 1.937 124.737 122.820 -0.033 0.000 2.332 143 A HA 0.313 4.634 4.320 0.001 0.000 0.300 143 A C -1.161 176.544 177.584 0.202 0.000 1.153 143 A CA -0.540 51.461 52.037 -0.060 0.000 0.764 143 A CB 0.872 19.646 19.000 -0.378 0.000 1.174 143 A HN 0.784 nan 8.150 nan 0.000 0.467 144 E N 2.139 122.450 120.200 0.185 0.000 2.175 144 E HA 0.392 4.743 4.350 0.001 0.000 0.278 144 E C -0.423 176.265 176.600 0.147 0.000 0.969 144 E CA -0.790 55.716 56.400 0.177 0.000 0.796 144 E CB 0.819 30.559 29.700 0.066 0.000 1.104 144 E HN 0.400 nan 8.360 nan 0.000 0.395 145 K N 3.763 124.119 120.400 -0.073 0.000 2.363 145 K HA 0.130 4.451 4.320 0.001 0.000 0.289 145 K C -1.076 175.332 176.600 -0.320 0.000 1.063 145 K CA -0.135 55.779 56.287 -0.622 0.000 0.967 145 K CB 0.617 32.661 32.500 -0.761 0.000 0.987 145 K HN 0.323 nan 8.250 nan 0.000 0.473 146 V N 3.192 122.946 119.914 -0.267 0.000 3.177 146 V HA 0.349 4.470 4.120 0.001 0.000 0.319 146 V C -0.671 175.371 176.094 -0.087 0.000 1.125 146 V CA -0.973 61.272 62.300 -0.093 0.000 1.029 146 V CB 1.764 33.617 31.823 0.050 0.000 1.119 146 V HN 0.915 nan 8.190 nan 0.000 0.452 147 E N 1.691 121.872 120.200 -0.031 0.000 2.265 147 E HA 0.433 4.784 4.350 0.001 0.000 0.272 147 E C 0.793 177.429 176.600 0.061 0.000 1.067 147 E CA 1.023 57.412 56.400 -0.018 0.000 0.900 147 E CB 0.150 29.834 29.700 -0.026 0.000 1.017 147 E HN 1.182 nan 8.360 nan 0.000 0.431 148 G N 2.599 111.441 108.800 0.069 0.000 2.195 148 G HA2 -0.171 3.789 3.960 0.001 0.000 0.224 148 G HA3 -0.171 3.789 3.960 0.001 0.000 0.224 148 G C 0.494 175.536 174.900 0.236 0.000 0.990 148 G CA -0.300 44.909 45.100 0.181 0.000 0.639 148 G HN 1.170 nan 8.290 nan 0.000 0.514 149 G N -1.589 107.267 108.800 0.092 0.000 2.601 149 G HA2 0.468 4.429 3.960 0.001 0.000 0.080 149 G HA3 0.468 4.429 3.960 0.001 0.000 0.080 149 G C -1.488 173.234 174.900 -0.297 0.000 1.046 149 G CA 0.232 45.291 45.100 -0.068 0.000 1.143 149 G HN 0.934 nan 8.290 nan 0.000 0.507 150 W N -0.034 121.143 121.300 -0.204 0.000 3.083 150 W HA 0.840 5.501 4.660 0.002 0.000 0.333 150 W C -0.389 176.005 176.519 -0.208 0.000 1.217 150 W CA -0.798 56.443 57.345 -0.173 0.000 1.170 150 W CB 1.579 30.873 29.460 -0.277 0.000 1.437 150 W HN 0.254 nan 8.180 nan 0.000 0.557 151 R N 2.154 122.714 120.500 0.101 0.000 2.393 151 R HA 0.566 4.907 4.340 0.001 0.000 0.315 151 R C -1.128 175.123 176.300 -0.081 0.000 0.952 151 R CA -0.901 55.213 56.100 0.022 0.000 0.842 151 R CB 1.125 31.457 30.300 0.054 0.000 1.163 151 R HN 0.530 nan 8.270 nan 0.000 0.450 152 L N 3.258 124.379 121.223 -0.169 0.000 2.295 152 L HA 0.499 4.840 4.340 0.001 0.000 0.285 152 L C 0.069 176.862 176.870 -0.128 0.000 1.035 152 L CA -0.620 54.092 54.840 -0.212 0.000 0.806 152 L CB 1.240 43.103 42.059 -0.326 0.000 1.214 152 L HN 0.369 nan 8.230 nan 0.000 0.426 153 N N 2.449 121.089 118.700 -0.100 0.000 2.454 153 N HA 0.729 5.470 4.740 0.001 0.000 0.291 153 N C -0.459 175.015 175.510 -0.060 0.000 1.079 153 N CA -0.281 52.729 53.050 -0.067 0.000 0.893 153 N CB 2.753 41.213 38.487 -0.046 0.000 1.512 153 N HN 0.865 nan 8.380 nan 0.000 0.497 154 G N 0.172 108.940 108.800 -0.054 0.000 2.341 154 G HA2 0.218 4.178 3.960 0.001 0.000 0.293 154 G HA3 0.218 4.178 3.960 0.001 0.000 0.293 154 G C -1.733 173.138 174.900 -0.047 0.000 1.298 154 G CA -0.567 44.504 45.100 -0.049 0.000 0.868 154 G HN 0.320 nan 8.290 nan 0.000 0.540 155 T N 1.148 115.673 114.554 -0.049 0.000 2.886 155 T HA 0.677 5.028 4.350 0.001 0.000 0.292 155 T C -0.766 173.897 174.700 -0.061 0.000 1.012 155 T CA -0.751 61.317 62.100 -0.052 0.000 0.982 155 T CB 1.875 70.708 68.868 -0.058 0.000 1.018 155 T HN 0.450 nan 8.240 nan 0.000 0.451 156 K N 2.317 122.685 120.400 -0.054 0.000 2.207 156 K HA 0.568 4.889 4.320 0.001 0.000 0.255 156 K C -0.502 176.041 176.600 -0.095 0.000 0.941 156 K CA -0.823 55.429 56.287 -0.058 0.000 0.825 156 K CB 2.347 34.836 32.500 -0.019 0.000 1.119 156 K HN 0.526 nan 8.250 nan 0.000 0.430 157 Q N 1.018 120.728 119.800 -0.151 0.000 2.337 157 Q HA 0.421 4.761 4.340 0.001 0.000 0.266 157 Q C -0.940 174.941 176.000 -0.198 0.000 1.023 157 Q CA -0.238 55.353 55.803 -0.353 0.000 0.829 157 Q CB 0.605 28.969 28.738 -0.623 0.000 1.306 157 Q HN 0.580 nan 8.270 nan 0.000 0.449 158 F N 2.722 122.696 119.950 0.042 0.000 3.040 158 F HA -0.216 4.312 4.527 0.002 0.000 0.298 158 F C -0.367 175.471 175.800 0.062 0.000 0.948 158 F CA -0.458 57.570 58.000 0.047 0.000 1.022 158 F CB -1.004 38.022 39.000 0.044 0.000 1.023 158 F HN 0.420 nan 8.300 nan 0.000 0.742 159 I N 0.879 121.573 120.570 0.206 0.000 2.352 159 I HA 0.109 4.280 4.170 0.001 0.000 0.290 159 I C 0.998 177.201 176.117 0.144 0.000 1.036 159 I CA -0.110 61.292 61.300 0.170 0.000 1.336 159 I CB 0.743 38.828 38.000 0.141 0.000 1.407 159 I HN 0.003 nan 8.210 nan 0.000 0.497 160 T N 6.985 121.623 114.554 0.140 0.000 2.834 160 T HA 0.160 4.511 4.350 0.001 0.000 0.298 160 T C 0.740 175.480 174.700 0.066 0.000 0.966 160 T CA 0.118 62.280 62.100 0.104 0.000 1.141 160 T CB 0.411 69.343 68.868 0.107 0.000 0.905 160 T HN 0.556 nan 8.240 nan 0.000 0.535 161 Q N 0.582 120.392 119.800 0.018 0.000 2.385 161 Q HA -0.177 4.163 4.340 0.001 0.000 0.215 161 Q C 1.662 177.620 176.000 -0.071 0.000 0.671 161 Q CA 1.092 56.853 55.803 -0.070 0.000 1.335 161 Q CB -1.853 26.865 28.738 -0.033 0.000 1.425 161 Q HN 0.982 nan 8.270 nan 0.000 0.781 162 G N -0.089 108.723 108.800 0.020 0.000 2.503 162 G HA2 -0.323 3.638 3.960 0.001 0.000 0.221 162 G HA3 -0.323 3.638 3.960 0.001 0.000 0.221 162 G C 1.239 176.241 174.900 0.170 0.000 1.131 162 G CA 1.466 46.638 45.100 0.121 0.000 0.756 162 G HN 0.739 nan 8.290 nan 0.000 0.572 163 S N -0.654 115.088 115.700 0.071 0.000 2.511 163 S HA 0.146 4.617 4.470 0.001 0.000 0.214 163 S C 1.858 176.500 174.600 0.070 0.000 0.997 163 S CA 0.837 59.092 58.200 0.091 0.000 0.908 163 S CB 0.544 63.776 63.200 0.053 0.000 0.803 163 S HN 0.713 nan 8.310 nan 0.000 0.504 164 V N -1.666 118.227 119.914 -0.036 0.000 3.643 164 V HA 0.679 4.800 4.120 0.001 0.000 0.280 164 V C 0.834 176.987 176.094 0.099 0.000 1.351 164 V CA -0.202 62.109 62.300 0.020 0.000 1.073 164 V CB -0.667 30.926 31.823 -0.384 0.000 0.863 164 V HN 0.537 nan 8.190 nan 0.000 0.436 165 A N 0.996 123.791 122.820 -0.041 0.000 2.445 165 A HA 0.621 4.942 4.320 0.001 0.000 0.242 165 A C 1.439 179.008 177.584 -0.026 0.000 1.075 165 A CA 0.480 52.425 52.037 -0.152 0.000 0.777 165 A CB 0.598 19.238 19.000 -0.600 0.000 1.013 165 A HN 0.683 nan 8.150 nan 0.000 0.493 166 G N 0.316 109.134 108.800 0.031 0.000 2.833 166 G HA2 0.406 4.366 3.960 0.001 0.000 0.210 166 G HA3 0.406 4.366 3.960 0.001 0.000 0.210 166 G C 0.019 175.003 174.900 0.140 0.000 1.139 166 G CA 0.507 45.709 45.100 0.170 0.000 0.771 166 G HN 0.657 nan 8.290 nan 0.000 0.535 167 V N 0.415 120.262 119.914 -0.112 0.000 2.709 167 V HA 0.569 4.690 4.120 0.001 0.000 0.308 167 V C -1.509 174.293 176.094 -0.487 0.000 1.062 167 V CA -1.027 61.108 62.300 -0.275 0.000 0.901 167 V CB 1.720 33.333 31.823 -0.350 0.000 1.003 167 V HN 0.185 nan 8.190 nan 0.000 0.425 168 Y N 2.404 122.346 120.300 -0.598 0.000 2.446 168 Y HA 0.723 5.274 4.550 0.001 0.000 0.345 168 Y C -0.154 175.264 175.900 -0.804 0.000 0.984 168 Y CA -0.965 56.729 58.100 -0.677 0.000 1.058 168 Y CB 2.347 40.290 38.460 -0.861 0.000 1.220 168 Y HN 0.328 nan 8.280 nan 0.000 0.455 169 V N 4.367 124.094 119.914 -0.313 0.000 2.409 169 V HA 0.536 4.656 4.120 0.001 0.000 0.290 169 V C -0.914 175.069 176.094 -0.186 0.000 1.017 169 V CA -0.762 61.381 62.300 -0.263 0.000 0.841 169 V CB 1.462 33.220 31.823 -0.108 0.000 1.003 169 V HN 0.537 nan 8.190 nan 0.000 0.426 170 V N 5.931 125.798 119.914 -0.077 0.000 2.604 170 V HA 0.557 4.677 4.120 0.001 0.000 0.305 170 V C -0.249 175.845 176.094 -0.001 0.000 1.043 170 V CA -0.670 61.611 62.300 -0.031 0.000 0.888 170 V CB 2.016 33.923 31.823 0.140 0.000 0.995 170 V HN 0.776 nan 8.190 nan 0.000 0.429 171 M N 3.936 123.473 119.600 -0.106 0.000 2.209 171 M HA 0.792 5.273 4.480 0.001 0.000 0.355 171 M C -0.047 176.260 176.300 0.012 0.000 1.171 171 M CA -0.005 55.274 55.300 -0.035 0.000 1.069 171 M CB 1.358 33.893 32.600 -0.107 0.000 1.622 171 M HN 0.871 nan 8.290 nan 0.000 0.459 172 A N 2.331 125.198 122.820 0.079 0.000 2.587 172 A HA 0.861 5.182 4.320 0.001 0.000 0.293 172 A C -1.075 176.543 177.584 0.057 0.000 1.087 172 A CA -0.950 51.108 52.037 0.035 0.000 0.692 172 A CB 1.246 20.226 19.000 -0.033 0.000 1.291 172 A HN 0.668 nan 8.150 nan 0.000 0.407 173 R N 0.523 121.037 120.500 0.023 0.000 2.401 173 R HA 0.434 4.774 4.340 0.001 0.000 0.299 173 R C 0.952 177.294 176.300 0.070 0.000 1.064 173 R CA 1.204 57.324 56.100 0.032 0.000 1.000 173 R CB 0.279 30.582 30.300 0.005 0.000 0.973 173 R HN 0.891 nan 8.270 nan 0.000 0.438 174 T N -1.095 113.520 114.554 0.102 0.000 3.026 174 T HA 0.308 4.658 4.350 0.001 0.000 0.245 174 T C -0.435 174.361 174.700 0.159 0.000 1.004 174 T CA -0.017 62.190 62.100 0.178 0.000 1.069 174 T CB 0.211 69.207 68.868 0.213 0.000 1.005 174 T HN 0.555 nan 8.240 nan 0.000 0.472 175 D N 1.215 121.680 120.400 0.108 0.000 2.756 175 D HA 0.539 5.180 4.640 0.001 0.000 0.226 175 D C -3.037 173.290 176.300 0.045 0.000 1.186 175 D CA -1.529 52.522 54.000 0.084 0.000 0.845 175 D CB 1.954 42.812 40.800 0.097 0.000 1.610 175 D HN -0.029 nan 8.370 nan 0.000 0.465 176 P HA 0.002 nan 4.420 nan 0.000 0.269 176 P C -1.814 175.479 177.300 -0.011 0.000 1.205 176 P CA -0.703 62.398 63.100 0.002 0.000 0.780 176 P CB 0.209 31.911 31.700 0.004 0.000 0.858 177 P HA -0.168 nan 4.420 nan 0.000 0.215 177 P C -1.103 176.167 177.300 -0.050 0.000 1.163 177 P CA 2.757 65.807 63.100 -0.083 0.000 0.894 177 P CB -1.477 30.152 31.700 -0.117 0.000 0.791 178 P HA 0.063 nan 4.420 nan 0.000 0.239 178 P C -0.165 177.111 177.300 -0.040 0.000 1.188 178 P CA 0.847 63.931 63.100 -0.027 0.000 0.794 178 P CB 0.159 31.855 31.700 -0.007 0.000 0.937 179 S N 3.106 118.776 115.700 -0.050 0.000 2.505 179 S HA 0.161 4.632 4.470 0.001 0.000 0.276 179 S C -1.204 173.347 174.600 -0.082 0.000 1.274 179 S CA -0.932 57.237 58.200 -0.052 0.000 1.053 179 S CB 0.688 63.863 63.200 -0.041 0.000 0.919 179 S HN 0.185 nan 8.310 nan 0.000 0.490 180 P HA -0.176 nan 4.420 nan 0.000 0.221 180 P C 0.973 178.219 177.300 -0.090 0.000 1.145 180 P CA 0.977 64.032 63.100 -0.075 0.000 0.795 180 P CB 0.315 31.985 31.700 -0.050 0.000 0.775 181 E N 0.918 121.071 120.200 -0.078 0.000 2.208 181 E HA -0.120 4.231 4.350 0.001 0.000 0.193 181 E C 0.991 177.518 176.600 -0.122 0.000 0.988 181 E CA 0.292 56.651 56.400 -0.068 0.000 0.828 181 E CB 0.038 29.720 29.700 -0.030 0.000 0.763 181 E HN 0.289 nan 8.360 nan 0.000 0.478 182 R N -0.049 120.316 120.500 -0.225 0.000 2.724 182 R HA 0.287 4.628 4.340 0.001 0.000 0.284 182 R C 0.220 176.110 176.300 -0.684 0.000 1.481 182 R CA -0.430 55.327 56.100 -0.571 0.000 1.652 182 R CB 0.582 30.569 30.300 -0.522 0.000 1.175 182 R HN -0.136 nan 8.270 nan 0.000 0.613 183 K N 0.768 120.876 120.400 -0.487 0.000 2.288 183 K HA -0.136 4.185 4.320 0.001 0.000 0.201 183 K C 1.085 177.416 176.600 -0.450 0.000 1.048 183 K CA 1.527 57.592 56.287 -0.370 0.000 0.956 183 K CB -0.170 32.167 32.500 -0.271 0.000 0.746 183 K HN 0.664 nan 8.250 nan 0.000 0.461 184 H N 0.497 119.324 119.070 -0.405 0.000 2.426 184 H HA -0.126 4.430 4.556 0.001 0.000 0.298 184 H C 0.723 175.882 175.328 -0.282 0.000 1.107 184 H CA 0.845 56.507 56.048 -0.643 0.000 1.298 184 H CB -0.519 28.929 29.762 -0.523 0.000 1.377 184 H HN 0.105 nan 8.280 nan 0.000 0.519 185 Q N 0.507 120.312 119.800 0.009 0.000 2.294 185 Q HA 0.364 4.705 4.340 0.001 0.000 0.257 185 Q C 0.248 176.284 176.000 0.061 0.000 0.955 185 Q CA 0.205 56.136 55.803 0.212 0.000 0.936 185 Q CB 0.586 29.476 28.738 0.253 0.000 1.188 185 Q HN 0.803 nan 8.270 nan 0.000 0.420 186 G N 3.803 112.672 108.800 0.114 0.000 2.205 186 G HA2 -0.151 3.810 3.960 0.001 0.000 0.180 186 G HA3 -0.151 3.810 3.960 0.001 0.000 0.180 186 G C -0.118 174.823 174.900 0.068 0.000 1.004 186 G CA -0.446 44.699 45.100 0.075 0.000 0.670 186 G HN 0.580 nan 8.290 nan 0.000 0.496 187 I N 1.556 122.173 120.570 0.079 0.000 2.488 187 I HA 0.631 4.802 4.170 0.001 0.000 0.299 187 I C 0.253 176.417 176.117 0.079 0.000 0.984 187 I CA -0.599 60.746 61.300 0.076 0.000 1.250 187 I CB 1.890 39.942 38.000 0.086 0.000 1.389 187 I HN 0.071 nan 8.210 nan 0.000 0.488 188 S N 2.896 118.622 115.700 0.043 0.000 2.599 188 S HA 0.800 5.271 4.470 0.001 0.000 0.287 188 S C -0.724 173.790 174.600 -0.143 0.000 1.105 188 S CA -0.670 57.468 58.200 -0.103 0.000 0.899 188 S CB 2.098 65.139 63.200 -0.266 0.000 1.100 188 S HN 0.702 nan 8.310 nan 0.000 0.482 189 A N 1.462 124.059 122.820 -0.371 0.000 2.337 189 A HA 0.888 5.209 4.320 0.001 0.000 0.329 189 A C -1.495 175.664 177.584 -0.709 0.000 1.146 189 A CA -0.459 51.383 52.037 -0.326 0.000 0.800 189 A CB 0.320 19.170 19.000 -0.249 0.000 1.220 189 A HN 0.590 nan 8.150 nan 0.000 0.472 190 F N 0.776 120.606 119.950 -0.201 0.000 2.539 190 F HA 0.619 5.147 4.527 0.001 0.000 0.318 190 F C 0.449 176.209 175.800 -0.067 0.000 1.135 190 F CA -0.422 57.511 58.000 -0.112 0.000 0.915 190 F CB 2.282 41.248 39.000 -0.057 0.000 1.176 190 F HN 0.697 nan 8.300 nan 0.000 0.440 191 A N 4.540 127.350 122.820 -0.017 0.000 2.288 191 A HA 0.907 5.228 4.320 0.001 0.000 0.320 191 A C -1.245 176.308 177.584 -0.053 0.000 1.217 191 A CA -0.449 51.365 52.037 -0.372 0.000 0.840 191 A CB 0.276 18.790 19.000 -0.810 0.000 1.179 191 A HN 0.715 nan 8.150 nan 0.000 0.504 192 F N -0.292 119.569 119.950 -0.149 0.000 2.668 192 F HA 0.780 5.307 4.527 0.001 0.000 0.309 192 F C -1.148 174.767 175.800 0.191 0.000 1.117 192 F CA -1.620 56.484 58.000 0.174 0.000 0.951 192 F CB 0.733 39.831 39.000 0.164 0.000 1.323 192 F HN 0.378 nan 8.300 nan 0.000 0.451 193 F N 1.142 121.402 119.950 0.517 0.000 2.403 193 F HA 0.399 4.927 4.527 0.001 0.000 0.320 193 F C 1.210 177.255 175.800 0.409 0.000 1.176 193 F CA -0.454 57.779 58.000 0.388 0.000 1.206 193 F CB 0.554 39.742 39.000 0.313 0.000 1.235 193 F HN 0.616 nan 8.300 nan 0.000 0.565 194 R N 4.212 125.049 120.500 0.562 0.000 2.561 194 R HA 0.021 4.362 4.340 0.001 0.000 0.347 194 R C -2.353 174.144 176.300 0.328 0.000 0.916 194 R CA -1.044 55.327 56.100 0.451 0.000 1.063 194 R CB -0.517 30.030 30.300 0.413 0.000 0.916 194 R HN 0.290 nan 8.270 nan 0.000 0.410 195 P HA 0.021 nan 4.420 nan 0.000 0.275 195 P C -0.359 177.008 177.300 0.112 0.000 1.228 195 P CA -0.140 63.064 63.100 0.175 0.000 0.786 195 P CB 1.229 32.993 31.700 0.107 0.000 0.927 196 E N 2.350 122.607 120.200 0.096 0.000 2.358 196 E HA -0.080 4.271 4.350 0.001 0.000 0.195 196 E C 0.348 176.975 176.600 0.046 0.000 1.010 196 E CA 0.285 56.726 56.400 0.068 0.000 0.856 196 E CB 0.288 30.024 29.700 0.060 0.000 0.795 196 E HN 0.445 nan 8.360 nan 0.000 0.504 197 R N -2.598 117.927 120.500 0.041 0.000 2.626 197 R HA 0.527 4.868 4.340 0.001 0.000 0.274 197 R C 0.326 176.630 176.300 0.006 0.000 1.031 197 R CA -0.314 55.798 56.100 0.021 0.000 0.898 197 R CB 1.361 31.673 30.300 0.020 0.000 1.222 197 R HN 0.010 nan 8.270 nan 0.000 0.455 198 G N 0.659 109.452 108.800 -0.010 0.000 2.238 198 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 198 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 198 G C -0.724 174.143 174.900 -0.055 0.000 0.996 198 G CA 0.146 45.226 45.100 -0.034 0.000 0.632 198 G HN 0.531 nan 8.290 nan 0.000 0.503 199 L N 1.666 122.860 121.223 -0.049 0.000 2.345 199 L HA 0.738 5.079 4.340 0.001 0.000 0.274 199 L C -0.322 176.523 176.870 -0.040 0.000 0.999 199 L CA -1.093 53.706 54.840 -0.069 0.000 0.849 199 L CB 1.071 43.050 42.059 -0.132 0.000 1.220 199 L HN 0.109 nan 8.230 nan 0.000 0.422 200 K N 4.190 124.573 120.400 -0.028 0.000 2.185 200 K HA 0.605 4.926 4.320 0.001 0.000 0.269 200 K C -1.135 175.468 176.600 0.005 0.000 0.987 200 K CA -0.814 55.469 56.287 -0.006 0.000 0.865 200 K CB 2.271 34.767 32.500 -0.005 0.000 1.090 200 K HN 0.395 nan 8.250 nan 0.000 0.450 201 V N 2.524 122.453 119.914 0.025 0.000 2.439 201 V HA 0.280 4.401 4.120 0.001 0.000 0.282 201 V C 0.792 176.908 176.094 0.037 0.000 1.039 201 V CA -0.675 61.651 62.300 0.044 0.000 0.913 201 V CB 1.432 33.299 31.823 0.072 0.000 0.983 201 V HN 0.938 nan 8.190 nan 0.000 0.460 202 G N 4.167 112.988 108.800 0.034 0.000 2.599 202 G HA2 0.392 4.353 3.960 0.001 0.000 0.264 202 G HA3 0.392 4.353 3.960 0.001 0.000 0.264 202 G C 0.124 175.049 174.900 0.042 0.000 1.200 202 G CA -0.816 44.302 45.100 0.030 0.000 0.896 202 G HN 0.901 nan 8.290 nan 0.000 0.536 203 R N 0.198 120.722 120.500 0.040 0.000 2.698 203 R HA 0.129 4.470 4.340 0.001 0.000 0.266 203 R C -0.442 175.892 176.300 0.057 0.000 1.026 203 R CA -0.085 56.043 56.100 0.047 0.000 1.102 203 R CB 0.565 30.890 30.300 0.042 0.000 0.978 203 R HN 0.273 nan 8.270 nan 0.000 0.436 204 K N 2.430 122.865 120.400 0.059 0.000 2.436 204 K HA -0.022 4.299 4.320 0.001 0.000 0.282 204 K C -0.184 176.459 176.600 0.072 0.000 1.044 204 K CA 0.409 56.736 56.287 0.066 0.000 1.028 204 K CB 0.522 33.057 32.500 0.059 0.000 0.919 204 K HN 0.535 nan 8.250 nan 0.000 0.474 205 E N 2.422 122.678 120.200 0.093 0.000 2.373 205 E HA -0.016 4.335 4.350 0.001 0.000 0.267 205 E C -0.328 176.316 176.600 0.073 0.000 1.032 205 E CA -0.243 56.218 56.400 0.100 0.000 0.889 205 E CB 0.737 30.535 29.700 0.164 0.000 0.984 205 E HN 0.304 nan 8.360 nan 0.000 0.425 206 E N 3.182 123.419 120.200 0.062 0.000 2.257 206 E HA 0.112 4.463 4.350 0.001 0.000 0.278 206 E C -0.511 176.107 176.600 0.030 0.000 1.049 206 E CA 0.235 56.660 56.400 0.042 0.000 0.876 206 E CB 0.779 30.501 29.700 0.037 0.000 1.035 206 E HN 0.280 nan 8.360 nan 0.000 0.419 207 K N 1.852 122.261 120.400 0.015 0.000 2.221 207 K HA 0.240 4.560 4.320 0.001 0.000 0.243 207 K C 1.030 177.625 176.600 -0.007 0.000 0.968 207 K CA -0.892 55.389 56.287 -0.010 0.000 0.846 207 K CB 1.691 34.175 32.500 -0.027 0.000 1.141 207 K HN 0.147 nan 8.250 nan 0.000 0.434 208 L N 0.664 121.878 121.223 -0.015 0.000 2.083 208 L HA -0.025 4.316 4.340 0.001 0.000 0.209 208 L C 0.571 177.444 176.870 0.006 0.000 1.083 208 L CA 2.089 56.935 54.840 0.011 0.000 0.752 208 L CB -0.277 41.794 42.059 0.020 0.000 0.899 208 L HN 0.830 nan 8.230 nan 0.000 0.433 209 G N -3.205 105.579 108.800 -0.026 0.000 2.749 209 G HA2 0.432 4.393 3.960 0.001 0.000 0.300 209 G HA3 0.432 4.393 3.960 0.001 0.000 0.300 209 G C -0.592 174.287 174.900 -0.035 0.000 1.352 209 G CA -0.322 44.761 45.100 -0.029 0.000 0.789 209 G HN 0.116 nan 8.290 nan 0.000 0.509 210 L N -0.180 121.024 121.223 -0.032 0.000 3.678 210 L HA -0.269 4.072 4.340 0.001 0.000 0.425 210 L C 2.015 178.883 176.870 -0.004 0.000 1.240 210 L CA 0.397 55.223 54.840 -0.023 0.000 0.876 210 L CB -2.326 39.712 42.059 -0.034 0.000 1.766 210 L HN 0.682 nan 8.230 nan 0.000 0.917 211 T N -0.737 113.815 114.554 -0.003 0.000 2.653 211 T HA -0.274 4.077 4.350 0.001 0.000 0.268 211 T C 1.744 176.461 174.700 0.029 0.000 1.035 211 T CA 1.940 64.046 62.100 0.010 0.000 1.154 211 T CB -0.106 68.764 68.868 0.003 0.000 0.862 211 T HN 0.693 nan 8.240 nan 0.000 0.441 212 A N 0.880 123.711 122.820 0.019 0.000 2.235 212 A HA 0.323 4.644 4.320 0.001 0.000 0.208 212 A C 1.355 178.993 177.584 0.090 0.000 1.172 212 A CA -0.035 52.022 52.037 0.033 0.000 0.786 212 A CB -0.223 18.756 19.000 -0.034 0.000 0.804 212 A HN 0.344 nan 8.150 nan 0.000 0.479 213 S N 0.502 116.252 115.700 0.084 0.000 2.499 213 S HA 0.275 4.746 4.470 0.001 0.000 0.275 213 S C -0.452 174.236 174.600 0.146 0.000 1.257 213 S CA -0.601 57.676 58.200 0.129 0.000 1.050 213 S CB 0.365 63.605 63.200 0.067 0.000 0.937 213 S HN 0.446 nan 8.310 nan 0.000 0.490 214 D N 3.443 123.950 120.400 0.179 0.000 2.358 214 D HA 0.304 4.945 4.640 0.001 0.000 0.258 214 D C -0.658 175.669 176.300 0.045 0.000 1.223 214 D CA 0.390 54.409 54.000 0.032 0.000 0.886 214 D CB 0.582 41.245 40.800 -0.229 0.000 1.120 214 D HN 0.403 nan 8.370 nan 0.000 0.482 215 T N 2.348 116.939 114.554 0.063 0.000 2.881 215 T HA 0.784 5.135 4.350 0.001 0.000 0.290 215 T C -0.871 173.896 174.700 0.111 0.000 1.000 215 T CA -0.685 61.476 62.100 0.101 0.000 0.978 215 T CB 1.628 70.564 68.868 0.114 0.000 0.997 215 T HN 0.494 nan 8.240 nan 0.000 0.443 216 A N 2.316 125.212 122.820 0.126 0.000 2.610 216 A HA 0.754 5.075 4.320 0.001 0.000 0.291 216 A C -1.351 176.287 177.584 0.088 0.000 1.086 216 A CA -0.889 51.211 52.037 0.106 0.000 0.677 216 A CB 1.604 20.655 19.000 0.085 0.000 1.278 216 A HN 0.701 nan 8.150 nan 0.000 0.414 217 Q N 0.573 120.402 119.800 0.048 0.000 2.261 217 Q HA 0.647 4.987 4.340 0.001 0.000 0.252 217 Q C -1.543 174.468 176.000 0.019 0.000 0.915 217 Q CA -0.349 55.452 55.803 -0.004 0.000 0.915 217 Q CB 0.717 29.431 28.738 -0.040 0.000 1.204 217 Q HN 0.651 nan 8.270 nan 0.000 0.421 218 L N 5.593 126.823 121.223 0.012 0.000 2.305 218 L HA 0.505 4.846 4.340 0.001 0.000 0.284 218 L C -0.538 176.325 176.870 -0.012 0.000 1.013 218 L CA -0.653 54.199 54.840 0.020 0.000 0.819 218 L CB 1.454 43.545 42.059 0.054 0.000 1.227 218 L HN 0.623 nan 8.230 nan 0.000 0.417 219 I N 5.002 125.561 120.570 -0.018 0.000 2.354 219 I HA 0.303 4.474 4.170 0.001 0.000 0.286 219 I C -0.380 175.715 176.117 -0.037 0.000 1.007 219 I CA -0.425 60.859 61.300 -0.028 0.000 1.167 219 I CB 1.385 39.371 38.000 -0.023 0.000 1.320 219 I HN 0.398 nan 8.210 nan 0.000 0.458 220 L N 7.240 128.436 121.223 -0.045 0.000 2.261 220 L HA 0.380 4.720 4.340 0.001 0.000 0.289 220 L C -0.023 176.812 176.870 -0.058 0.000 1.059 220 L CA -0.303 54.500 54.840 -0.061 0.000 0.816 220 L CB 0.348 42.363 42.059 -0.074 0.000 1.191 220 L HN 0.573 nan 8.230 nan 0.000 0.431 221 E N 4.042 124.210 120.200 -0.053 0.000 2.183 221 E HA 0.137 4.488 4.350 0.001 0.000 0.250 221 E C -0.919 175.657 176.600 -0.040 0.000 0.901 221 E CA -0.584 55.791 56.400 -0.041 0.000 0.741 221 E CB 0.906 30.589 29.700 -0.029 0.000 1.182 221 E HN 0.498 nan 8.360 nan 0.000 0.425 222 D N 2.027 122.403 120.400 -0.041 0.000 2.686 222 D HA -0.205 4.436 4.640 0.001 0.000 0.235 222 D C -0.288 175.998 176.300 -0.023 0.000 1.160 222 D CA 0.617 54.601 54.000 -0.027 0.000 0.645 222 D CB -0.659 40.134 40.800 -0.012 0.000 1.039 222 D HN 0.307 nan 8.370 nan 0.000 0.423 223 L N 0.588 121.765 121.223 -0.076 0.000 2.410 223 L HA 0.307 4.647 4.340 0.001 0.000 0.273 223 L C -0.408 176.403 176.870 -0.099 0.000 1.144 223 L CA -0.102 54.668 54.840 -0.116 0.000 0.863 223 L CB 0.338 42.251 42.059 -0.245 0.000 1.140 223 L HN 0.046 nan 8.230 nan 0.000 0.463 224 F N 6.973 126.827 119.950 -0.161 0.000 2.405 224 F HA 0.606 5.133 4.527 0.001 0.000 0.355 224 F C -0.475 175.243 175.800 -0.136 0.000 1.121 224 F CA -0.576 57.354 58.000 -0.116 0.000 1.112 224 F CB 1.077 40.041 39.000 -0.059 0.000 1.126 224 F HN 0.423 nan 8.300 nan 0.000 0.481 225 V N 5.607 124.957 119.914 -0.940 0.000 2.735 225 V HA 0.718 4.839 4.120 0.001 0.000 0.310 225 V C -2.683 172.941 176.094 -0.783 0.000 1.061 225 V CA -2.370 59.513 62.300 -0.696 0.000 0.913 225 V CB 1.457 33.000 31.823 -0.465 0.000 1.005 225 V HN 0.666 nan 8.190 nan 0.000 0.428 226 P HA 0.213 nan 4.420 nan 0.000 0.274 226 P C 0.394 177.769 177.300 0.126 0.000 1.260 226 P CA 0.106 63.130 63.100 -0.126 0.000 0.793 226 P CB 1.349 33.089 31.700 0.067 0.000 1.048 227 E N 0.538 120.843 120.200 0.175 0.000 2.097 227 E HA -0.218 4.133 4.350 0.001 0.000 0.196 227 E C 1.464 178.225 176.600 0.269 0.000 1.000 227 E CA 1.722 58.280 56.400 0.264 0.000 0.804 227 E CB -0.796 29.005 29.700 0.169 0.000 0.740 227 E HN 0.441 nan 8.360 nan 0.000 0.454 228 E N -0.706 119.615 120.200 0.203 0.000 2.533 228 E HA -0.044 4.307 4.350 0.001 0.000 0.203 228 E C 1.177 177.920 176.600 0.238 0.000 1.101 228 E CA 0.662 57.177 56.400 0.192 0.000 0.894 228 E CB -0.121 29.678 29.700 0.165 0.000 0.843 228 E HN 0.334 nan 8.360 nan 0.000 0.552 229 A N 0.142 123.119 122.820 0.262 0.000 2.030 229 A HA 0.076 4.397 4.320 0.001 0.000 0.215 229 A C 0.952 178.581 177.584 0.076 0.000 1.164 229 A CA -0.264 51.941 52.037 0.280 0.000 0.697 229 A CB -0.042 19.171 19.000 0.356 0.000 0.827 229 A HN 0.279 nan 8.150 nan 0.000 0.457 230 L N 0.997 122.201 121.223 -0.031 0.000 2.615 230 L HA 0.247 4.588 4.340 0.001 0.000 0.271 230 L C -0.413 176.280 176.870 -0.295 0.000 1.183 230 L CA 0.222 54.792 54.840 -0.450 0.000 0.933 230 L CB 0.210 42.152 42.059 -0.194 0.000 1.199 230 L HN 0.268 nan 8.230 nan 0.000 0.487 231 L N 6.895 127.861 121.223 -0.429 0.000 2.280 231 L HA 0.802 5.143 4.340 0.001 0.000 0.287 231 L C 0.379 177.143 176.870 -0.177 0.000 1.023 231 L CA 0.863 55.554 54.840 -0.247 0.000 0.819 231 L CB 0.503 42.370 42.059 -0.320 0.000 1.212 231 L HN 0.902 nan 8.230 nan 0.000 0.420 232 G N 3.781 112.537 108.800 -0.074 0.000 2.795 232 G HA2 -0.173 3.787 3.960 0.001 0.000 0.664 232 G HA3 -0.173 3.787 3.960 0.001 0.000 0.664 232 G C -0.577 174.300 174.900 -0.039 0.000 1.381 232 G CA -0.482 44.606 45.100 -0.020 0.000 0.853 232 G HN 0.750 nan 8.290 nan 0.000 0.545 233 E N 0.025 120.226 120.200 0.001 0.000 2.413 233 E HA 0.213 4.563 4.350 0.001 0.000 0.263 233 E C 1.139 177.742 176.600 0.005 0.000 1.015 233 E CA -0.190 56.218 56.400 0.014 0.000 0.916 233 E CB 0.642 30.359 29.700 0.028 0.000 0.947 233 E HN 0.608 nan 8.360 nan 0.000 0.440 234 R N 1.305 121.821 120.500 0.028 0.000 2.522 234 R HA 0.058 4.399 4.340 0.001 0.000 0.284 234 R C 0.809 177.154 176.300 0.075 0.000 1.032 234 R CA 1.098 57.221 56.100 0.038 0.000 1.049 234 R CB -0.029 30.368 30.300 0.161 0.000 0.956 234 R HN 0.810 nan 8.270 nan 0.000 0.422 235 G N 3.545 112.387 108.800 0.070 0.000 2.184 235 G HA2 -0.260 3.701 3.960 0.001 0.000 0.264 235 G HA3 -0.260 3.701 3.960 0.001 0.000 0.264 235 G C 0.555 175.564 174.900 0.181 0.000 0.975 235 G CA 0.400 45.570 45.100 0.117 0.000 0.642 235 G HN 0.610 nan 8.290 nan 0.000 0.536 236 K N 0.251 120.755 120.400 0.173 0.000 2.387 236 K HA 0.256 4.577 4.320 0.001 0.000 0.203 236 K C 2.274 179.065 176.600 0.318 0.000 1.030 236 K CA 0.632 57.095 56.287 0.293 0.000 1.099 236 K CB 0.418 33.007 32.500 0.149 0.000 0.863 236 K HN 0.326 nan 8.250 nan 0.000 0.529 237 G N 0.575 109.490 108.800 0.192 0.000 2.462 237 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 237 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 237 G C 1.257 176.265 174.900 0.180 0.000 1.121 237 G CA 0.311 45.511 45.100 0.165 0.000 0.758 237 G HN 0.228 nan 8.290 nan 0.000 0.559 238 F N 0.556 120.510 119.950 0.006 0.000 2.234 238 F HA 0.040 4.568 4.527 0.001 0.000 0.299 238 F C 2.280 177.959 175.800 -0.201 0.000 1.087 238 F CA 0.614 58.534 58.000 -0.133 0.000 1.340 238 F CB -0.081 38.774 39.000 -0.241 0.000 1.031 238 F HN 0.238 nan 8.300 nan 0.000 0.500 239 Y N -0.192 120.115 120.300 0.010 0.000 2.293 239 Y HA -0.177 4.374 4.550 0.001 0.000 0.291 239 Y C 2.288 178.094 175.900 -0.157 0.000 1.137 239 Y CA 1.203 59.249 58.100 -0.090 0.000 1.202 239 Y CB -0.759 37.686 38.460 -0.026 0.000 0.990 239 Y HN -0.000 nan 8.280 nan 0.000 0.537 240 D N -0.482 119.926 120.400 0.013 0.000 2.183 240 D HA -0.115 4.525 4.640 0.001 0.000 0.203 240 D C 2.340 178.469 176.300 -0.284 0.000 0.969 240 D CA 0.947 54.875 54.000 -0.119 0.000 0.842 240 D CB -0.284 40.472 40.800 -0.073 0.000 0.957 240 D HN 0.170 nan 8.370 nan 0.000 0.484 241 V N 1.404 121.156 119.914 -0.269 0.000 2.287 241 V HA -0.238 3.883 4.120 0.001 0.000 0.248 241 V C 2.680 178.615 176.094 -0.264 0.000 1.053 241 V CA 1.249 63.428 62.300 -0.202 0.000 1.027 241 V CB -0.539 31.096 31.823 -0.313 0.000 0.646 241 V HN 0.189 nan 8.190 nan 0.000 0.447 242 L N -0.643 120.318 121.223 -0.437 0.000 2.042 242 L HA -0.210 4.130 4.340 0.001 0.000 0.210 242 L C 2.763 179.486 176.870 -0.245 0.000 1.076 242 L CA 1.768 56.399 54.840 -0.349 0.000 0.749 242 L CB -0.626 41.219 42.059 -0.358 0.000 0.893 242 L HN 0.235 nan 8.230 nan 0.000 0.432 243 R N -0.649 119.723 120.500 -0.215 0.000 2.075 243 R HA -0.110 4.231 4.340 0.001 0.000 0.232 243 R C 2.267 178.464 176.300 -0.172 0.000 1.126 243 R CA 1.098 57.090 56.100 -0.180 0.000 0.963 243 R CB -0.519 29.712 30.300 -0.114 0.000 0.858 243 R HN 0.137 nan 8.270 nan 0.000 0.435 244 V N 1.397 121.179 119.914 -0.220 0.000 2.343 244 V HA -0.230 3.891 4.120 0.001 0.000 0.247 244 V C 2.239 178.175 176.094 -0.263 0.000 1.051 244 V CA 1.667 63.803 62.300 -0.273 0.000 1.036 244 V CB -0.405 31.174 31.823 -0.406 0.000 0.654 244 V HN 0.279 nan 8.190 nan 0.000 0.451 245 L N -0.279 120.812 121.223 -0.221 0.000 2.083 245 L HA -0.198 4.143 4.340 0.001 0.000 0.209 245 L C 2.388 179.183 176.870 -0.126 0.000 1.083 245 L CA 1.540 56.280 54.840 -0.166 0.000 0.752 245 L CB -0.754 41.248 42.059 -0.096 0.000 0.899 245 L HN 0.346 nan 8.230 nan 0.000 0.433 246 D N 0.035 120.339 120.400 -0.160 0.000 2.123 246 D HA -0.155 4.486 4.640 0.001 0.000 0.196 246 D C 2.100 178.447 176.300 0.078 0.000 0.992 246 D CA 1.625 55.518 54.000 -0.178 0.000 0.833 246 D CB -0.273 40.176 40.800 -0.586 0.000 0.954 246 D HN 0.388 nan 8.370 nan 0.000 0.455 247 G N 0.240 109.113 108.800 0.120 0.000 2.403 247 G HA2 -0.108 3.853 3.960 0.001 0.000 0.216 247 G HA3 -0.108 3.853 3.960 0.001 0.000 0.216 247 G C 1.690 176.627 174.900 0.061 0.000 1.154 247 G CA 0.879 46.090 45.100 0.185 0.000 0.784 247 G HN 0.385 nan 8.290 nan 0.000 0.538 248 G N 0.586 109.358 108.800 -0.046 0.000 2.408 248 G HA2 -0.147 3.814 3.960 0.001 0.000 0.217 248 G HA3 -0.147 3.814 3.960 0.001 0.000 0.217 248 G C 1.908 176.788 174.900 -0.032 0.000 1.150 248 G CA 0.571 45.625 45.100 -0.076 0.000 0.776 248 G HN 0.429 nan 8.290 nan 0.000 0.542 249 R N -0.164 120.328 120.500 -0.014 0.000 2.152 249 R HA 0.085 4.425 4.340 0.001 0.000 0.232 249 R C 2.448 178.757 176.300 0.016 0.000 1.117 249 R CA 0.779 56.879 56.100 0.001 0.000 0.981 249 R CB -0.291 30.015 30.300 0.011 0.000 0.870 249 R HN 0.404 nan 8.270 nan 0.000 0.451 250 I N -0.347 120.253 120.570 0.051 0.000 2.252 250 I HA -0.146 4.025 4.170 0.001 0.000 0.245 250 I C 2.491 178.542 176.117 -0.110 0.000 1.102 250 I CA 1.367 62.688 61.300 0.035 0.000 1.385 250 I CB -0.616 37.442 38.000 0.098 0.000 1.064 250 I HN 0.283 nan 8.210 nan 0.000 0.414 251 G N 1.550 110.303 108.800 -0.079 0.000 2.402 251 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 251 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 251 G C 1.584 176.356 174.900 -0.212 0.000 1.162 251 G CA 0.359 45.348 45.100 -0.185 0.000 0.777 251 G HN 0.157 nan 8.290 nan 0.000 0.539 252 I N 1.956 122.451 120.570 -0.125 0.000 2.315 252 I HA -0.086 4.085 4.170 0.001 0.000 0.248 252 I C 3.211 179.253 176.117 -0.124 0.000 1.117 252 I CA 0.990 62.222 61.300 -0.112 0.000 1.404 252 I CB -1.321 36.638 38.000 -0.067 0.000 1.071 252 I HN 0.251 nan 8.210 nan 0.000 0.419 253 A N 1.008 123.761 122.820 -0.111 0.000 1.902 253 A HA -0.122 4.199 4.320 0.001 0.000 0.217 253 A C 2.559 180.040 177.584 -0.172 0.000 1.181 253 A CA 2.020 54.017 52.037 -0.067 0.000 0.623 253 A CB -0.749 18.271 19.000 0.034 0.000 0.818 253 A HN 0.406 nan 8.150 nan 0.000 0.443 254 A N -0.758 121.781 122.820 -0.469 0.000 1.969 254 A HA -0.065 4.256 4.320 0.001 0.000 0.218 254 A C 2.234 179.631 177.584 -0.311 0.000 1.169 254 A CA 1.713 53.343 52.037 -0.679 0.000 0.635 254 A CB -0.517 17.845 19.000 -1.063 0.000 0.810 254 A HN 0.651 nan 8.150 nan 0.000 0.445 255 M N -0.277 119.170 119.600 -0.255 0.000 2.117 255 M HA -0.116 4.365 4.480 0.001 0.000 0.262 255 M C 2.218 178.440 176.300 -0.131 0.000 1.065 255 M CA 1.736 56.931 55.300 -0.175 0.000 1.114 255 M CB -0.247 32.262 32.600 -0.152 0.000 1.361 255 M HN 0.393 nan 8.290 nan 0.000 0.408 256 A N -0.150 122.601 122.820 -0.114 0.000 1.902 256 A HA -0.099 4.222 4.320 0.001 0.000 0.217 256 A C 2.037 179.585 177.584 -0.060 0.000 1.181 256 A CA 1.826 53.809 52.037 -0.090 0.000 0.623 256 A CB -1.133 17.825 19.000 -0.069 0.000 0.818 256 A HN 0.430 nan 8.150 nan 0.000 0.443 257 V N 0.129 120.035 119.914 -0.013 0.000 2.287 257 V HA -0.220 3.901 4.120 0.001 0.000 0.248 257 V C 2.847 178.946 176.094 0.009 0.000 1.053 257 V CA 2.007 64.335 62.300 0.048 0.000 1.027 257 V CB -1.652 30.279 31.823 0.181 0.000 0.646 257 V HN 0.611 nan 8.190 nan 0.000 0.447 258 G N -0.087 108.700 108.800 -0.020 0.000 2.491 258 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 258 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 258 G C 1.606 176.431 174.900 -0.124 0.000 1.180 258 G CA 1.319 46.408 45.100 -0.019 0.000 0.774 258 G HN 0.467 nan 8.290 nan 0.000 0.562 259 L N 0.715 121.829 121.223 -0.180 0.000 2.046 259 L HA 0.028 4.369 4.340 0.001 0.000 0.208 259 L C 3.201 179.893 176.870 -0.297 0.000 1.077 259 L CA 1.069 55.733 54.840 -0.293 0.000 0.747 259 L CB -0.624 41.319 42.059 -0.194 0.000 0.896 259 L HN 0.340 nan 8.230 nan 0.000 0.432 260 G N -1.061 107.647 108.800 -0.154 0.000 2.402 260 G HA2 -0.318 3.643 3.960 0.001 0.000 0.216 260 G HA3 -0.318 3.643 3.960 0.001 0.000 0.216 260 G C 1.511 176.355 174.900 -0.095 0.000 1.162 260 G CA 0.601 45.644 45.100 -0.095 0.000 0.777 260 G HN 0.261 nan 8.290 nan 0.000 0.539 261 Q N 0.687 120.448 119.800 -0.065 0.000 2.124 261 Q HA 0.103 4.444 4.340 0.001 0.000 0.202 261 Q C 2.655 178.609 176.000 -0.076 0.000 0.977 261 Q CA 1.856 57.671 55.803 0.019 0.000 0.850 261 Q CB -0.550 28.274 28.738 0.144 0.000 0.901 261 Q HN 0.379 nan 8.270 nan 0.000 0.429 262 A N 0.148 122.682 122.820 -0.477 0.000 1.877 262 A HA -0.044 4.277 4.320 0.001 0.000 0.216 262 A C 2.286 179.523 177.584 -0.579 0.000 1.186 262 A CA 1.843 53.242 52.037 -1.063 0.000 0.620 262 A CB -1.229 16.758 19.000 -1.688 0.000 0.822 262 A HN 0.503 nan 8.150 nan 0.000 0.443 263 A N -0.329 122.205 122.820 -0.476 0.000 1.883 263 A HA -0.064 4.257 4.320 0.001 0.000 0.217 263 A C 2.165 179.830 177.584 0.135 0.000 1.186 263 A CA 1.850 53.920 52.037 0.055 0.000 0.624 263 A CB -0.739 18.334 19.000 0.121 0.000 0.822 263 A HN 0.826 nan 8.150 nan 0.000 0.444 264 L N 0.203 121.460 121.223 0.058 0.000 2.012 264 L HA -0.180 4.161 4.340 0.001 0.000 0.210 264 L C 1.598 178.538 176.870 0.117 0.000 1.073 264 L CA 2.730 57.625 54.840 0.092 0.000 0.748 264 L CB -0.845 41.253 42.059 0.065 0.000 0.891 264 L HN 0.339 nan 8.230 nan 0.000 0.431 265 D N -1.534 118.932 120.400 0.109 0.000 2.149 265 D HA -0.245 4.396 4.640 0.001 0.000 0.198 265 D C 1.992 178.386 176.300 0.157 0.000 0.990 265 D CA 1.571 55.652 54.000 0.135 0.000 0.839 265 D CB -0.292 40.621 40.800 0.189 0.000 0.948 265 D HN 0.512 nan 8.370 nan 0.000 0.460 266 Y N 1.352 121.704 120.300 0.088 0.000 2.133 266 Y HA -0.130 4.420 4.550 0.001 0.000 0.287 266 Y C 2.344 178.329 175.900 0.141 0.000 1.134 266 Y CA 1.710 59.890 58.100 0.133 0.000 1.133 266 Y CB -0.358 38.220 38.460 0.198 0.000 0.987 266 Y HN -0.047 nan 8.280 nan 0.000 0.502 267 A N 0.081 123.070 122.820 0.280 0.000 1.940 267 A HA -0.179 4.141 4.320 0.001 0.000 0.219 267 A C 2.310 179.988 177.584 0.156 0.000 1.176 267 A CA 1.744 53.910 52.037 0.216 0.000 0.631 267 A CB -1.122 17.994 19.000 0.193 0.000 0.814 267 A HN 0.577 nan 8.150 nan 0.000 0.446 268 L N -0.928 120.361 121.223 0.110 0.000 1.994 268 L HA -0.223 4.118 4.340 0.001 0.000 0.208 268 L C 3.166 180.055 176.870 0.032 0.000 1.071 268 L CA 1.229 56.111 54.840 0.071 0.000 0.745 268 L CB -0.555 41.541 42.059 0.062 0.000 0.892 268 L HN 0.454 nan 8.230 nan 0.000 0.431 269 A N -0.874 121.945 122.820 -0.002 0.000 1.883 269 A HA -0.325 3.996 4.320 0.001 0.000 0.217 269 A C 2.161 179.706 177.584 -0.066 0.000 1.186 269 A CA 1.984 53.988 52.037 -0.055 0.000 0.624 269 A CB -1.056 17.874 19.000 -0.116 0.000 0.822 269 A HN 0.512 nan 8.150 nan 0.000 0.444 270 Y N 0.479 120.660 120.300 -0.198 0.000 2.145 270 Y HA -0.077 4.474 4.550 0.001 0.000 0.286 270 Y C 2.680 178.534 175.900 -0.076 0.000 1.145 270 Y CA 1.354 59.355 58.100 -0.165 0.000 1.148 270 Y CB -0.552 37.815 38.460 -0.155 0.000 0.981 270 Y HN 0.306 nan 8.280 nan 0.000 0.507 271 A N 0.075 122.918 122.820 0.040 0.000 1.972 271 A HA -0.227 4.094 4.320 0.001 0.000 0.219 271 A C 2.262 179.791 177.584 -0.092 0.000 1.169 271 A CA 1.922 53.954 52.037 -0.008 0.000 0.635 271 A CB -0.714 18.336 19.000 0.083 0.000 0.810 271 A HN 0.525 nan 8.150 nan 0.000 0.446 272 K N -0.992 119.357 120.400 -0.084 0.000 2.217 272 K HA -0.027 4.294 4.320 0.001 0.000 0.202 272 K C 1.824 178.348 176.600 -0.127 0.000 1.051 272 K CA 1.109 57.344 56.287 -0.086 0.000 0.952 272 K CB -0.257 32.209 32.500 -0.056 0.000 0.736 272 K HN 0.410 nan 8.250 nan 0.000 0.453 273 G N 0.366 109.053 108.800 -0.188 0.000 2.556 273 G HA2 -0.073 3.888 3.960 0.001 0.000 0.209 273 G HA3 -0.073 3.888 3.960 0.001 0.000 0.209 273 G C 0.252 174.987 174.900 -0.274 0.000 1.159 273 G CA -0.342 44.635 45.100 -0.204 0.000 0.828 273 G HN 0.132 nan 8.290 nan 0.000 0.553 274 R N 2.174 122.377 120.500 -0.495 0.000 2.421 274 R HA 0.259 4.600 4.340 0.001 0.000 0.305 274 R C 0.043 176.193 176.300 -0.250 0.000 1.039 274 R CA -0.053 55.733 56.100 -0.522 0.000 1.003 274 R CB -0.080 29.513 30.300 -1.178 0.000 0.959 274 R HN 0.546 nan 8.270 nan 0.000 0.427 275 E N 3.101 123.228 120.200 -0.122 0.000 2.207 275 E HA 0.708 5.059 4.350 0.001 0.000 0.270 275 E C -1.419 175.233 176.600 0.086 0.000 0.927 275 E CA -1.320 55.072 56.400 -0.013 0.000 0.799 275 E CB 1.868 31.553 29.700 -0.024 0.000 1.172 275 E HN 0.559 nan 8.360 nan 0.000 0.404 276 A N 2.052 125.017 122.820 0.242 0.000 2.486 276 A HA 0.581 4.902 4.320 0.001 0.000 0.300 276 A C -0.760 177.187 177.584 0.605 0.000 1.048 276 A CA -0.853 51.410 52.037 0.376 0.000 0.696 276 A CB 0.231 19.532 19.000 0.501 0.000 1.278 276 A HN 0.711 nan 8.150 nan 0.000 0.405 277 F N 0.662 120.695 119.950 0.139 0.000 3.091 277 F HA -0.175 4.353 4.527 0.002 0.000 0.288 277 F C 1.572 177.445 175.800 0.121 0.000 0.907 277 F CA 1.767 59.851 58.000 0.141 0.000 1.028 277 F CB -1.359 37.771 39.000 0.216 0.000 1.022 277 F HN 2.112 nan 8.300 nan 0.000 0.665 278 G N 0.502 109.400 108.800 0.165 0.000 2.176 278 G HA2 -0.247 3.714 3.960 0.001 0.000 0.252 278 G HA3 -0.247 3.714 3.960 0.001 0.000 0.252 278 G C 0.151 175.089 174.900 0.062 0.000 1.024 278 G CA 0.449 45.603 45.100 0.090 0.000 0.755 278 G HN 1.157 nan 8.290 nan 0.000 0.507 279 R N -2.033 118.507 120.500 0.066 0.000 2.687 279 R HA 0.519 4.860 4.340 0.001 0.000 0.265 279 R C -3.513 172.738 176.300 -0.081 0.000 1.048 279 R CA -1.942 54.127 56.100 -0.051 0.000 0.884 279 R CB 0.616 30.821 30.300 -0.158 0.000 1.258 279 R HN -0.027 nan 8.270 nan 0.000 0.469 280 P HA 0.070 nan 4.420 nan 0.000 0.260 280 P C 0.765 177.977 177.300 -0.148 0.000 1.185 280 P CA 0.133 63.161 63.100 -0.121 0.000 0.763 280 P CB 0.331 31.956 31.700 -0.124 0.000 0.776 281 I N 2.675 123.245 120.570 0.001 0.000 2.479 281 I HA -0.330 3.841 4.170 0.001 0.000 0.258 281 I C 2.018 178.200 176.117 0.108 0.000 1.165 281 I CA 1.484 62.907 61.300 0.205 0.000 1.422 281 I CB -0.558 37.587 38.000 0.243 0.000 1.087 281 I HN 0.377 nan 8.210 nan 0.000 0.441 282 A N 0.626 123.437 122.820 -0.014 0.000 2.019 282 A HA -0.180 4.141 4.320 0.001 0.000 0.219 282 A C 2.187 179.737 177.584 -0.055 0.000 1.164 282 A CA 1.320 53.355 52.037 -0.004 0.000 0.644 282 A CB -0.423 18.565 19.000 -0.021 0.000 0.805 282 A HN 0.493 nan 8.150 nan 0.000 0.449 283 E N -0.975 119.100 120.200 -0.208 0.000 2.208 283 E HA -0.051 4.300 4.350 0.001 0.000 0.193 283 E C -0.511 175.944 176.600 -0.243 0.000 0.988 283 E CA 0.040 56.282 56.400 -0.263 0.000 0.828 283 E CB -0.142 29.323 29.700 -0.392 0.000 0.763 283 E HN 0.717 nan 8.360 nan 0.000 0.478 284 F N 1.919 121.845 119.950 -0.040 0.000 2.504 284 F HA 0.019 4.546 4.527 0.000 0.000 0.369 284 F C 1.533 177.279 175.800 -0.091 0.000 1.082 284 F CA -0.208 57.742 58.000 -0.083 0.000 1.216 284 F CB 0.547 39.484 39.000 -0.104 0.000 1.108 284 F HN -0.096 nan 8.300 nan 0.000 0.554 285 E N 2.478 122.691 120.200 0.020 0.000 2.267 285 E HA -0.185 4.166 4.350 0.001 0.000 0.197 285 E C 2.297 178.708 176.600 -0.314 0.000 0.998 285 E CA 0.896 57.181 56.400 -0.193 0.000 0.830 285 E CB -0.127 29.286 29.700 -0.478 0.000 0.751 285 E HN 1.012 nan 8.360 nan 0.000 0.491 286 G N 0.937 109.631 108.800 -0.176 0.000 2.422 286 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 286 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 286 G C 1.692 176.597 174.900 0.008 0.000 1.146 286 G CA 0.693 45.713 45.100 -0.133 0.000 0.769 286 G HN 0.149 nan 8.290 nan 0.000 0.547 287 V N 0.370 120.333 119.914 0.082 0.000 2.500 287 V HA -0.053 4.068 4.120 0.001 0.000 0.243 287 V C 2.993 179.178 176.094 0.151 0.000 1.039 287 V CA 1.751 64.127 62.300 0.126 0.000 1.053 287 V CB -0.128 31.789 31.823 0.157 0.000 0.695 287 V HN 0.322 nan 8.190 nan 0.000 0.463 288 S N 0.170 115.969 115.700 0.166 0.000 2.370 288 S HA -0.155 4.316 4.470 0.001 0.000 0.226 288 S C 1.836 176.625 174.600 0.315 0.000 1.033 288 S CA 1.643 59.969 58.200 0.210 0.000 1.011 288 S CB -0.388 62.942 63.200 0.217 0.000 0.852 288 S HN 0.470 nan 8.310 nan 0.000 0.457 289 F N 1.923 121.897 119.950 0.040 0.000 2.134 289 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 289 F C 2.164 177.985 175.800 0.035 0.000 1.097 289 F CA 0.742 58.761 58.000 0.033 0.000 1.264 289 F CB -0.752 38.265 39.000 0.029 0.000 1.001 289 F HN 0.145 nan 8.300 nan 0.000 0.479 290 K N 0.127 120.674 120.400 0.246 0.000 2.032 290 K HA -0.181 4.140 4.320 0.001 0.000 0.209 290 K C 2.102 178.772 176.600 0.116 0.000 1.048 290 K CA 1.546 57.922 56.287 0.149 0.000 0.927 290 K CB -0.585 31.989 32.500 0.124 0.000 0.712 290 K HN 0.257 nan 8.250 nan 0.000 0.441 291 L N 0.473 121.768 121.223 0.120 0.000 2.017 291 L HA -0.194 4.147 4.340 0.001 0.000 0.208 291 L C 2.668 179.579 176.870 0.068 0.000 1.073 291 L CA 1.222 56.118 54.840 0.093 0.000 0.745 291 L CB -0.711 41.404 42.059 0.094 0.000 0.894 291 L HN 0.218 nan 8.230 nan 0.000 0.432 292 A N 0.127 122.984 122.820 0.061 0.000 1.865 292 A HA -0.246 4.075 4.320 0.001 0.000 0.217 292 A C 2.174 179.762 177.584 0.007 0.000 1.191 292 A CA 1.897 53.943 52.037 0.015 0.000 0.623 292 A CB -0.577 18.402 19.000 -0.036 0.000 0.826 292 A HN 0.439 nan 8.150 nan 0.000 0.444 293 E N -0.384 119.824 120.200 0.012 0.000 2.038 293 E HA -0.167 4.184 4.350 0.001 0.000 0.195 293 E C 2.355 178.974 176.600 0.032 0.000 1.000 293 E CA 1.210 57.620 56.400 0.016 0.000 0.803 293 E CB -0.331 29.388 29.700 0.031 0.000 0.750 293 E HN 0.617 nan 8.360 nan 0.000 0.448 294 A N 1.316 124.162 122.820 0.042 0.000 1.877 294 A HA -0.161 4.160 4.320 0.001 0.000 0.216 294 A C 2.394 180.004 177.584 0.044 0.000 1.186 294 A CA 1.876 53.938 52.037 0.042 0.000 0.620 294 A CB -0.818 18.214 19.000 0.053 0.000 0.822 294 A HN 0.315 nan 8.150 nan 0.000 0.443 295 A N -0.956 121.889 122.820 0.043 0.000 1.883 295 A HA -0.113 4.207 4.320 0.001 0.000 0.217 295 A C 2.322 179.929 177.584 0.037 0.000 1.186 295 A CA 2.420 54.480 52.037 0.038 0.000 0.624 295 A CB -1.387 17.631 19.000 0.031 0.000 0.822 295 A HN 0.451 nan 8.150 nan 0.000 0.444 296 T N -0.032 114.542 114.554 0.033 0.000 2.708 296 T HA -0.155 4.196 4.350 0.001 0.000 0.266 296 T C 1.772 176.524 174.700 0.088 0.000 1.037 296 T CA 1.767 63.888 62.100 0.036 0.000 1.146 296 T CB -0.281 68.599 68.868 0.020 0.000 0.865 296 T HN 0.668 nan 8.240 nan 0.000 0.435 297 E N 0.588 120.859 120.200 0.118 0.000 2.106 297 E HA 0.007 4.358 4.350 0.001 0.000 0.192 297 E C 2.219 178.975 176.600 0.260 0.000 0.984 297 E CA 0.647 57.188 56.400 0.234 0.000 0.806 297 E CB -0.233 29.517 29.700 0.083 0.000 0.750 297 E HN 0.404 nan 8.360 nan 0.000 0.458 298 L N 1.085 122.386 121.223 0.130 0.000 2.093 298 L HA -0.176 4.164 4.340 0.001 0.000 0.208 298 L C 2.409 179.344 176.870 0.108 0.000 1.085 298 L CA 0.817 55.727 54.840 0.117 0.000 0.755 298 L CB -0.306 41.794 42.059 0.068 0.000 0.904 298 L HN 0.093 nan 8.230 nan 0.000 0.435 299 E N 0.343 120.583 120.200 0.068 0.000 2.077 299 E HA -0.215 4.136 4.350 0.001 0.000 0.193 299 E C 2.294 178.897 176.600 0.005 0.000 0.989 299 E CA 1.461 57.869 56.400 0.013 0.000 0.800 299 E CB -0.180 29.508 29.700 -0.019 0.000 0.746 299 E HN 0.476 nan 8.360 nan 0.000 0.452 300 A N 1.474 124.321 122.820 0.045 0.000 1.898 300 A HA -0.064 4.257 4.320 0.001 0.000 0.216 300 A C 2.437 180.010 177.584 -0.018 0.000 1.181 300 A CA 1.972 53.984 52.037 -0.042 0.000 0.620 300 A CB -0.563 18.370 19.000 -0.112 0.000 0.819 300 A HN 0.267 nan 8.150 nan 0.000 0.442 301 A N -0.247 122.715 122.820 0.235 0.000 1.908 301 A HA -0.201 4.120 4.320 0.001 0.000 0.218 301 A C 2.264 179.938 177.584 0.151 0.000 1.181 301 A CA 1.861 54.096 52.037 0.331 0.000 0.627 301 A CB -0.506 18.726 19.000 0.387 0.000 0.818 301 A HN 0.560 nan 8.150 nan 0.000 0.445 302 R N -0.386 120.131 120.500 0.028 0.000 2.075 302 R HA -0.038 4.302 4.340 0.001 0.000 0.232 302 R C 2.012 178.036 176.300 -0.460 0.000 1.126 302 R CA 1.412 57.339 56.100 -0.288 0.000 0.963 302 R CB -0.396 29.786 30.300 -0.197 0.000 0.858 302 R HN 0.532 nan 8.270 nan 0.000 0.435 303 L N 0.663 121.778 121.223 -0.180 0.000 2.042 303 L HA -0.222 4.119 4.340 0.001 0.000 0.210 303 L C 2.446 179.316 176.870 0.001 0.000 1.076 303 L CA 1.207 56.018 54.840 -0.050 0.000 0.749 303 L CB -0.452 41.617 42.059 0.016 0.000 0.893 303 L HN 0.295 nan 8.230 nan 0.000 0.432 304 L N -0.860 120.348 121.223 -0.025 0.000 2.017 304 L HA -0.261 4.080 4.340 0.001 0.000 0.208 304 L C 2.791 179.738 176.870 0.129 0.000 1.073 304 L CA 1.534 56.397 54.840 0.039 0.000 0.745 304 L CB -0.755 41.318 42.059 0.022 0.000 0.894 304 L HN 0.356 nan 8.230 nan 0.000 0.432 305 Y N -0.741 119.606 120.300 0.080 0.000 2.314 305 Y HA -0.094 4.457 4.550 0.001 0.000 0.293 305 Y C 2.157 178.096 175.900 0.066 0.000 1.129 305 Y CA 0.705 58.845 58.100 0.066 0.000 1.201 305 Y CB -1.007 37.472 38.460 0.031 0.000 0.999 305 Y HN -0.034 nan 8.280 nan 0.000 0.541 306 L N 0.821 121.951 121.223 -0.156 0.000 2.012 306 L HA -0.212 4.129 4.340 0.001 0.000 0.210 306 L C 2.809 179.819 176.870 0.233 0.000 1.073 306 L CA 2.186 56.964 54.840 -0.103 0.000 0.748 306 L CB -0.611 41.164 42.059 -0.472 0.000 0.891 306 L HN 0.275 nan 8.230 nan 0.000 0.431 307 K N 0.525 121.152 120.400 0.379 0.000 2.009 307 K HA -0.224 4.097 4.320 0.001 0.000 0.210 307 K C 2.128 178.857 176.600 0.216 0.000 1.049 307 K CA 1.594 58.100 56.287 0.365 0.000 0.929 307 K CB -0.159 32.458 32.500 0.194 0.000 0.714 307 K HN 0.249 nan 8.250 nan 0.000 0.440 308 A N 1.005 123.940 122.820 0.191 0.000 1.940 308 A HA -0.120 4.200 4.320 0.001 0.000 0.219 308 A C 2.331 179.953 177.584 0.063 0.000 1.176 308 A CA 1.977 54.119 52.037 0.175 0.000 0.631 308 A CB -0.798 18.341 19.000 0.231 0.000 0.814 308 A HN 0.546 nan 8.150 nan 0.000 0.446 309 A N -0.550 122.328 122.820 0.097 0.000 1.898 309 A HA -0.103 4.218 4.320 0.001 0.000 0.216 309 A C 1.958 179.526 177.584 -0.027 0.000 1.181 309 A CA 2.000 54.046 52.037 0.015 0.000 0.620 309 A CB -0.435 18.625 19.000 0.101 0.000 0.819 309 A HN 0.517 nan 8.150 nan 0.000 0.442 310 E N 0.159 120.409 120.200 0.084 0.000 2.077 310 E HA -0.116 4.235 4.350 0.001 0.000 0.193 310 E C 1.848 178.455 176.600 0.012 0.000 0.989 310 E CA 1.155 57.624 56.400 0.114 0.000 0.800 310 E CB -0.336 29.551 29.700 0.313 0.000 0.746 310 E HN 0.601 nan 8.360 nan 0.000 0.452 311 L N 0.280 121.494 121.223 -0.015 0.000 2.093 311 L HA -0.137 4.204 4.340 0.001 0.000 0.208 311 L C 2.625 179.369 176.870 -0.210 0.000 1.085 311 L CA 1.398 56.210 54.840 -0.047 0.000 0.755 311 L CB -0.425 41.664 42.059 0.050 0.000 0.904 311 L HN 0.139 nan 8.230 nan 0.000 0.435 312 K N 0.113 120.187 120.400 -0.543 0.000 2.057 312 K HA -0.193 4.127 4.320 0.001 0.000 0.206 312 K C 1.516 177.894 176.600 -0.371 0.000 1.050 312 K CA 1.635 57.370 56.287 -0.920 0.000 0.935 312 K CB 0.025 31.711 32.500 -1.357 0.000 0.715 312 K HN 0.234 nan 8.250 nan 0.000 0.439 313 D N 0.243 120.508 120.400 -0.225 0.000 2.264 313 D HA -0.085 4.556 4.640 0.001 0.000 0.208 313 D C 1.392 177.652 176.300 -0.067 0.000 0.966 313 D CA 0.944 54.877 54.000 -0.112 0.000 0.864 313 D CB 0.155 40.917 40.800 -0.063 0.000 0.933 313 D HN 0.359 nan 8.370 nan 0.000 0.499 314 A N -0.178 122.605 122.820 -0.062 0.000 2.218 314 A HA 0.384 4.705 4.320 0.001 0.000 0.209 314 A C 1.771 179.345 177.584 -0.017 0.000 1.168 314 A CA 0.967 52.989 52.037 -0.025 0.000 0.804 314 A CB -0.102 18.892 19.000 -0.011 0.000 0.834 314 A HN 0.212 nan 8.150 nan 0.000 0.482 315 G N -0.640 108.143 108.800 -0.029 0.000 2.143 315 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 315 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 315 G C 0.249 175.179 174.900 0.049 0.000 0.991 315 G CA 0.480 45.586 45.100 0.010 0.000 0.689 315 G HN 0.663 nan 8.290 nan 0.000 0.522 316 R N 0.019 120.552 120.500 0.056 0.000 2.674 316 R HA 0.547 4.888 4.340 0.001 0.000 0.266 316 R C -2.426 173.999 176.300 0.207 0.000 1.016 316 R CA -2.058 54.098 56.100 0.093 0.000 1.062 316 R CB 0.711 31.047 30.300 0.059 0.000 1.142 316 R HN 0.040 nan 8.270 nan 0.000 0.517 317 P HA -0.046 nan 4.420 nan 0.000 0.267 317 P C -0.648 176.833 177.300 0.303 0.000 1.200 317 P CA 0.464 63.675 63.100 0.185 0.000 0.772 317 P CB 0.211 31.953 31.700 0.071 0.000 0.855 318 F N -1.986 117.966 119.950 0.004 0.000 2.988 318 F HA 0.258 4.786 4.527 0.001 0.000 0.333 318 F C 1.076 176.881 175.800 0.008 0.000 1.243 318 F CA -0.475 57.532 58.000 0.011 0.000 1.041 318 F CB -0.965 38.047 39.000 0.021 0.000 1.354 318 F HN 0.035 nan 8.300 nan 0.000 0.505 319 T N 1.885 116.225 114.554 -0.357 0.000 2.652 319 T HA -0.220 4.131 4.350 0.001 0.000 0.267 319 T C 1.930 176.558 174.700 -0.120 0.000 1.039 319 T CA 2.332 64.242 62.100 -0.317 0.000 1.153 319 T CB -0.269 68.458 68.868 -0.235 0.000 0.863 319 T HN 0.418 nan 8.240 nan 0.000 0.428 320 L N 1.506 122.698 121.223 -0.051 0.000 2.017 320 L HA -0.047 4.294 4.340 0.001 0.000 0.208 320 L C 2.141 179.029 176.870 0.031 0.000 1.073 320 L CA 1.909 56.746 54.840 -0.005 0.000 0.745 320 L CB -0.748 41.313 42.059 0.004 0.000 0.894 320 L HN 0.092 nan 8.230 nan 0.000 0.432 321 E N 0.123 120.364 120.200 0.068 0.000 2.204 321 E HA -0.050 4.300 4.350 0.001 0.000 0.194 321 E C 2.179 178.862 176.600 0.138 0.000 0.989 321 E CA 1.234 57.698 56.400 0.107 0.000 0.824 321 E CB -0.489 29.297 29.700 0.143 0.000 0.756 321 E HN 0.649 nan 8.360 nan 0.000 0.477 322 A N 0.796 123.707 122.820 0.151 0.000 1.929 322 A HA 0.082 4.403 4.320 0.001 0.000 0.216 322 A C 2.316 179.953 177.584 0.088 0.000 1.176 322 A CA 1.399 53.533 52.037 0.161 0.000 0.628 322 A CB -0.606 18.492 19.000 0.164 0.000 0.816 322 A HN 0.277 nan 8.150 nan 0.000 0.444 323 A N -0.578 122.269 122.820 0.045 0.000 1.898 323 A HA -0.189 4.131 4.320 0.001 0.000 0.216 323 A C 2.124 179.747 177.584 0.066 0.000 1.181 323 A CA 1.610 53.669 52.037 0.037 0.000 0.620 323 A CB -0.560 18.448 19.000 0.013 0.000 0.819 323 A HN 0.616 nan 8.150 nan 0.000 0.442 324 Q N -0.663 119.181 119.800 0.073 0.000 2.084 324 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 324 Q C 2.459 178.539 176.000 0.133 0.000 0.978 324 Q CA 1.384 57.241 55.803 0.090 0.000 0.844 324 Q CB -0.378 28.394 28.738 0.058 0.000 0.898 324 Q HN 0.692 nan 8.270 nan 0.000 0.426 325 A N 1.420 124.321 122.820 0.133 0.000 1.858 325 A HA -0.208 4.113 4.320 0.001 0.000 0.216 325 A C 2.087 179.778 177.584 0.178 0.000 1.190 325 A CA 1.427 53.570 52.037 0.177 0.000 0.617 325 A CB -0.447 18.672 19.000 0.198 0.000 0.827 325 A HN 0.061 nan 8.150 nan 0.000 0.443 326 K N -0.333 120.139 120.400 0.120 0.000 2.057 326 K HA -0.150 4.171 4.320 0.001 0.000 0.207 326 K C 1.974 178.618 176.600 0.073 0.000 1.049 326 K CA 1.774 58.106 56.287 0.075 0.000 0.931 326 K CB -0.656 31.869 32.500 0.041 0.000 0.714 326 K HN 0.398 nan 8.250 nan 0.000 0.440 327 L N 0.475 121.753 121.223 0.091 0.000 1.994 327 L HA -0.142 4.199 4.340 0.001 0.000 0.208 327 L C 2.320 179.247 176.870 0.096 0.000 1.071 327 L CA 1.784 56.672 54.840 0.081 0.000 0.745 327 L CB -0.911 41.204 42.059 0.093 0.000 0.892 327 L HN 0.162 nan 8.230 nan 0.000 0.431 328 F N 0.203 120.168 119.950 0.026 0.000 2.113 328 F HA -0.115 4.413 4.527 0.001 0.000 0.297 328 F C 2.321 178.137 175.800 0.027 0.000 1.103 328 F CA 1.627 59.643 58.000 0.027 0.000 1.248 328 F CB -0.601 38.419 39.000 0.033 0.000 0.999 328 F HN 0.197 nan 8.300 nan 0.000 0.475 329 A N -0.016 122.923 122.820 0.199 0.000 1.865 329 A HA -0.230 4.091 4.320 0.001 0.000 0.217 329 A C 2.372 179.937 177.584 -0.031 0.000 1.191 329 A CA 2.485 54.586 52.037 0.107 0.000 0.623 329 A CB -1.483 17.608 19.000 0.152 0.000 0.826 329 A HN 0.521 nan 8.150 nan 0.000 0.444 330 S N -0.209 115.469 115.700 -0.036 0.000 2.356 330 S HA -0.189 4.281 4.470 0.001 0.000 0.223 330 S C 1.720 176.254 174.600 -0.111 0.000 1.032 330 S CA 1.409 59.563 58.200 -0.076 0.000 1.005 330 S CB -0.504 62.658 63.200 -0.063 0.000 0.867 330 S HN 0.548 nan 8.310 nan 0.000 0.449 331 E N 2.186 122.308 120.200 -0.129 0.000 2.051 331 E HA -0.034 4.316 4.350 0.001 0.000 0.192 331 E C 2.544 179.030 176.600 -0.190 0.000 0.991 331 E CA 1.316 57.627 56.400 -0.148 0.000 0.799 331 E CB -0.870 28.733 29.700 -0.161 0.000 0.748 331 E HN 0.654 nan 8.360 nan 0.000 0.449 332 A N 1.654 124.284 122.820 -0.318 0.000 1.877 332 A HA -0.112 4.209 4.320 0.001 0.000 0.216 332 A C 2.455 179.961 177.584 -0.131 0.000 1.186 332 A CA 2.305 54.164 52.037 -0.297 0.000 0.620 332 A CB -0.700 18.032 19.000 -0.447 0.000 0.822 332 A HN 0.276 nan 8.150 nan 0.000 0.443 333 A N -0.593 122.164 122.820 -0.105 0.000 1.877 333 A HA -0.035 4.286 4.320 0.001 0.000 0.216 333 A C 2.245 179.797 177.584 -0.053 0.000 1.186 333 A CA 1.902 53.898 52.037 -0.068 0.000 0.620 333 A CB -1.067 17.886 19.000 -0.078 0.000 0.822 333 A HN 0.429 nan 8.150 nan 0.000 0.443 334 V N 0.334 120.199 119.914 -0.081 0.000 2.332 334 V HA -0.289 3.832 4.120 0.001 0.000 0.248 334 V C 2.569 178.729 176.094 0.109 0.000 1.055 334 V CA 2.476 64.738 62.300 -0.063 0.000 1.038 334 V CB -0.673 31.076 31.823 -0.123 0.000 0.651 334 V HN 0.731 nan 8.190 nan 0.000 0.450 335 K N 0.319 120.756 120.400 0.061 0.000 2.057 335 K HA -0.142 4.178 4.320 0.001 0.000 0.206 335 K C 2.158 178.814 176.600 0.094 0.000 1.050 335 K CA 1.481 57.820 56.287 0.087 0.000 0.935 335 K CB -0.324 32.189 32.500 0.022 0.000 0.715 335 K HN 0.414 nan 8.250 nan 0.000 0.439 336 A N 0.640 123.497 122.820 0.061 0.000 1.933 336 A HA -0.150 4.171 4.320 0.001 0.000 0.218 336 A C 2.355 180.008 177.584 0.114 0.000 1.175 336 A CA 1.563 53.642 52.037 0.069 0.000 0.628 336 A CB -0.917 18.106 19.000 0.038 0.000 0.814 336 A HN 0.562 nan 8.150 nan 0.000 0.444 337 C N -0.900 118.490 119.300 0.151 0.000 2.440 337 C HA -0.061 4.399 4.460 0.001 0.000 0.278 337 C C 2.415 177.576 174.990 0.285 0.000 1.295 337 C CA 1.236 60.397 59.018 0.238 0.000 1.738 337 C CB -1.110 26.795 27.740 0.276 0.000 1.987 337 C HN 0.744 nan 8.230 nan 0.000 0.492 338 D N 0.474 121.065 120.400 0.318 0.000 2.178 338 D HA -0.101 4.540 4.640 0.001 0.000 0.202 338 D C 2.245 178.582 176.300 0.062 0.000 0.974 338 D CA 1.039 55.120 54.000 0.136 0.000 0.841 338 D CB -0.126 40.746 40.800 0.120 0.000 0.953 338 D HN 0.404 nan 8.370 nan 0.000 0.478 339 E N -0.059 120.196 120.200 0.090 0.000 2.152 339 E HA -0.065 4.286 4.350 0.001 0.000 0.192 339 E C 2.055 178.703 176.600 0.080 0.000 0.983 339 E CA 0.799 57.242 56.400 0.072 0.000 0.818 339 E CB -0.221 29.527 29.700 0.080 0.000 0.758 339 E HN 0.343 nan 8.360 nan 0.000 0.467 340 A N 1.266 124.149 122.820 0.105 0.000 1.933 340 A HA -0.130 4.191 4.320 0.001 0.000 0.218 340 A C 2.278 179.903 177.584 0.069 0.000 1.175 340 A CA 0.885 52.992 52.037 0.118 0.000 0.628 340 A CB -0.571 18.531 19.000 0.170 0.000 0.814 340 A HN 0.141 nan 8.150 nan 0.000 0.444 341 I N -0.972 119.625 120.570 0.045 0.000 2.226 341 I HA -0.281 3.890 4.170 0.001 0.000 0.245 341 I C 2.772 178.883 176.117 -0.010 0.000 1.100 341 I CA 1.779 63.077 61.300 -0.003 0.000 1.374 341 I CB -0.196 37.779 38.000 -0.040 0.000 1.057 341 I HN 0.379 nan 8.210 nan 0.000 0.413 342 Q N 1.173 120.972 119.800 -0.000 0.000 2.084 342 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 342 Q C 2.046 178.061 176.000 0.025 0.000 0.978 342 Q CA 1.803 57.606 55.803 0.001 0.000 0.844 342 Q CB -0.249 28.492 28.738 0.004 0.000 0.898 342 Q HN 0.495 nan 8.270 nan 0.000 0.426 343 I N -0.266 120.334 120.570 0.050 0.000 2.226 343 I HA -0.242 3.929 4.170 0.001 0.000 0.245 343 I C 1.567 177.726 176.117 0.070 0.000 1.100 343 I CA 0.703 62.060 61.300 0.095 0.000 1.374 343 I CB -0.206 37.875 38.000 0.134 0.000 1.057 343 I HN 0.263 nan 8.210 nan 0.000 0.413 344 L N 0.575 121.749 121.223 -0.081 0.000 2.551 344 L HA 0.026 4.367 4.340 0.001 0.000 0.228 344 L C 1.687 178.505 176.870 -0.086 0.000 1.153 344 L CA 1.131 55.769 54.840 -0.337 0.000 0.851 344 L CB -1.896 39.935 42.059 -0.381 0.000 0.959 344 L HN 0.502 nan 8.230 nan 0.000 0.451 345 G N 0.618 109.416 108.800 -0.004 0.000 2.622 345 G HA2 -0.410 3.550 3.960 0.001 0.000 0.307 345 G HA3 -0.410 3.550 3.960 0.001 0.000 0.307 345 G C 1.093 175.976 174.900 -0.029 0.000 1.226 345 G CA 0.392 45.500 45.100 0.014 0.000 0.997 345 G HN 0.354 nan 8.290 nan 0.000 0.551 346 G N -1.170 107.584 108.800 -0.076 0.000 2.469 346 G HA2 -0.093 3.868 3.960 0.001 0.000 0.219 346 G HA3 -0.093 3.868 3.960 0.001 0.000 0.219 346 G C 1.587 176.337 174.900 -0.250 0.000 1.150 346 G CA 1.945 46.922 45.100 -0.204 0.000 0.763 346 G HN 0.719 nan 8.290 nan 0.000 0.561 347 Y N 0.917 121.149 120.300 -0.114 0.000 2.333 347 Y HA 0.030 4.581 4.550 0.001 0.000 0.290 347 Y C 2.967 178.768 175.900 -0.165 0.000 1.144 347 Y CA 0.602 58.563 58.100 -0.232 0.000 1.228 347 Y CB -0.513 37.555 38.460 -0.654 0.000 0.985 347 Y HN 0.210 nan 8.280 nan 0.000 0.542 348 G N -1.791 106.988 108.800 -0.034 0.000 2.559 348 G HA2 -0.285 3.676 3.960 0.001 0.000 0.216 348 G HA3 -0.285 3.676 3.960 0.001 0.000 0.216 348 G C 1.191 176.114 174.900 0.037 0.000 1.126 348 G CA 0.430 45.516 45.100 -0.023 0.000 0.778 348 G HN 0.474 nan 8.290 nan 0.000 0.543 349 Y N 0.800 121.051 120.300 -0.082 0.000 2.462 349 Y HA 0.321 4.872 4.550 0.001 0.000 0.261 349 Y C 1.041 176.915 175.900 -0.044 0.000 1.146 349 Y CA -0.689 57.363 58.100 -0.081 0.000 1.283 349 Y CB 0.493 38.892 38.460 -0.102 0.000 1.090 349 Y HN 0.089 nan 8.280 nan 0.000 0.526 350 V N -1.726 118.214 119.914 0.044 0.000 2.532 350 V HA 0.347 4.468 4.120 0.001 0.000 0.295 350 V C 0.668 176.777 176.094 0.024 0.000 1.041 350 V CA -0.976 61.346 62.300 0.036 0.000 0.926 350 V CB 1.943 33.850 31.823 0.140 0.000 0.992 350 V HN 0.084 nan 8.190 nan 0.000 0.457 351 K N 0.940 121.304 120.400 -0.059 0.000 2.504 351 K HA -0.000 4.321 4.320 0.001 0.000 0.195 351 K C 0.822 177.342 176.600 -0.132 0.000 1.036 351 K CA 0.802 57.031 56.287 -0.098 0.000 0.984 351 K CB -0.013 32.423 32.500 -0.107 0.000 0.788 351 K HN 0.741 nan 8.250 nan 0.000 0.488 352 D N -0.029 120.277 120.400 -0.156 0.000 2.350 352 D HA -0.072 4.569 4.640 0.001 0.000 0.216 352 D C -0.169 175.732 176.300 -0.664 0.000 0.968 352 D CA 1.056 54.825 54.000 -0.384 0.000 0.894 352 D CB 0.136 40.663 40.800 -0.456 0.000 0.909 352 D HN 0.146 nan 8.370 nan 0.000 0.520 353 Y N -0.574 119.675 120.300 -0.085 0.000 2.468 353 Y HA 0.264 4.815 4.550 0.002 0.000 0.342 353 Y C -1.420 174.265 175.900 -0.359 0.000 1.021 353 Y CA -2.189 55.809 58.100 -0.170 0.000 1.079 353 Y CB 1.556 39.961 38.460 -0.091 0.000 1.226 353 Y HN -0.253 nan 8.280 nan 0.000 0.460 354 P HA -0.108 nan 4.420 nan 0.000 0.231 354 P C 1.161 177.775 177.300 -1.143 0.000 1.168 354 P CA 1.147 63.760 63.100 -0.812 0.000 0.779 354 P CB 0.254 31.393 31.700 -0.935 0.000 0.844 355 V N -0.048 119.355 119.914 -0.851 0.000 2.490 355 V HA -0.237 3.883 4.120 0.001 0.000 0.250 355 V C 2.395 178.355 176.094 -0.223 0.000 1.061 355 V CA 2.206 64.195 62.300 -0.518 0.000 1.064 355 V CB -1.886 29.822 31.823 -0.192 0.000 0.670 355 V HN 0.162 nan 8.190 nan 0.000 0.461 356 E N 1.607 121.688 120.200 -0.198 0.000 2.204 356 E HA -0.207 4.144 4.350 0.001 0.000 0.194 356 E C 2.298 178.885 176.600 -0.022 0.000 0.989 356 E CA 1.557 57.908 56.400 -0.080 0.000 0.824 356 E CB -0.609 29.011 29.700 -0.133 0.000 0.756 356 E HN 0.639 nan 8.360 nan 0.000 0.477 357 R N -0.341 120.070 120.500 -0.149 0.000 2.093 357 R HA -0.044 4.297 4.340 0.001 0.000 0.224 357 R C 1.901 178.222 176.300 0.035 0.000 1.101 357 R CA 1.018 57.069 56.100 -0.081 0.000 0.979 357 R CB -0.321 29.887 30.300 -0.153 0.000 0.877 357 R HN 0.361 nan 8.270 nan 0.000 0.441 358 Y N -1.205 119.070 120.300 -0.042 0.000 2.128 358 Y HA -0.330 4.221 4.550 0.001 0.000 0.284 358 Y C 2.205 178.089 175.900 -0.026 0.000 1.154 358 Y CA 0.831 58.893 58.100 -0.064 0.000 1.149 358 Y CB -0.343 38.067 38.460 -0.083 0.000 0.976 358 Y HN 0.304 nan 8.280 nan 0.000 0.505 359 W N 1.413 122.755 121.300 0.070 0.000 2.379 359 W HA -0.160 4.500 4.660 0.001 0.000 0.307 359 W C 2.391 178.905 176.519 -0.007 0.000 1.200 359 W CA 1.503 58.859 57.345 0.018 0.000 1.297 359 W CB -0.250 29.210 29.460 -0.001 0.000 1.140 359 W HN -0.155 nan 8.180 nan 0.000 0.507 360 R N 0.046 120.669 120.500 0.205 0.000 2.105 360 R HA -0.170 4.171 4.340 0.001 0.000 0.239 360 R C 1.697 177.892 176.300 -0.175 0.000 1.135 360 R CA 1.802 57.915 56.100 0.022 0.000 0.967 360 R CB -0.609 29.776 30.300 0.141 0.000 0.861 360 R HN 0.173 nan 8.270 nan 0.000 0.442 361 D N 0.364 120.700 120.400 -0.106 0.000 2.084 361 D HA -0.079 4.562 4.640 0.001 0.000 0.196 361 D C 1.776 177.961 176.300 -0.192 0.000 0.985 361 D CA 1.530 55.461 54.000 -0.114 0.000 0.826 361 D CB -0.258 40.516 40.800 -0.044 0.000 0.978 361 D HN 0.207 nan 8.370 nan 0.000 0.456 362 A N 0.624 123.302 122.820 -0.237 0.000 2.015 362 A HA -0.140 4.180 4.320 0.001 0.000 0.219 362 A C 2.088 179.444 177.584 -0.380 0.000 1.163 362 A CA 1.282 53.157 52.037 -0.271 0.000 0.646 362 A CB -0.369 18.488 19.000 -0.239 0.000 0.806 362 A HN 0.015 nan 8.150 nan 0.000 0.448 363 R N -0.317 119.813 120.500 -0.618 0.000 2.117 363 R HA -0.149 4.192 4.340 0.001 0.000 0.243 363 R C 1.751 177.835 176.300 -0.361 0.000 1.143 363 R CA 1.667 57.361 56.100 -0.676 0.000 0.968 363 R CB -0.946 28.727 30.300 -1.045 0.000 0.863 363 R HN 0.433 nan 8.270 nan 0.000 0.444 364 L N 0.649 121.702 121.223 -0.283 0.000 2.191 364 L HA -0.097 4.244 4.340 0.001 0.000 0.212 364 L C 1.953 178.734 176.870 -0.149 0.000 1.103 364 L CA 2.437 57.163 54.840 -0.190 0.000 0.769 364 L CB -1.033 40.932 42.059 -0.157 0.000 0.908 364 L HN 0.519 nan 8.230 nan 0.000 0.438 365 T N -3.610 110.851 114.554 -0.155 0.000 2.977 365 T HA -0.209 4.142 4.350 0.001 0.000 0.271 365 T C 1.888 176.532 174.700 -0.093 0.000 1.105 365 T CA 1.165 63.196 62.100 -0.115 0.000 1.116 365 T CB -0.482 68.317 68.868 -0.117 0.000 0.878 365 T HN 0.411 nan 8.240 nan 0.000 0.509 366 R N -0.311 120.123 120.500 -0.109 0.000 2.310 366 R HA 0.441 4.782 4.340 0.001 0.000 0.202 366 R C 1.497 177.764 176.300 -0.054 0.000 0.933 366 R CA 0.325 56.380 56.100 -0.076 0.000 1.054 366 R CB -0.005 30.245 30.300 -0.083 0.000 0.985 366 R HN 0.482 nan 8.270 nan 0.000 0.489 367 I N -1.476 119.056 120.570 -0.064 0.000 3.570 367 I HA 0.151 4.322 4.170 0.001 0.000 0.270 367 I C 1.331 177.433 176.117 -0.025 0.000 1.162 367 I CA -0.132 61.141 61.300 -0.045 0.000 1.413 367 I CB -0.113 37.845 38.000 -0.071 0.000 1.437 367 I HN 0.005 nan 8.210 nan 0.000 0.457 368 G N 0.996 109.774 108.800 -0.037 0.000 2.554 368 G HA2 0.076 4.037 3.960 0.001 0.000 0.238 368 G HA3 0.076 4.037 3.960 0.001 0.000 0.238 368 G C 0.204 175.110 174.900 0.011 0.000 1.259 368 G CA 0.012 45.108 45.100 -0.007 0.000 0.843 368 G HN 0.490 nan 8.290 nan 0.000 0.582 369 E N -0.893 119.334 120.200 0.046 0.000 2.440 369 E HA -0.183 4.168 4.350 0.001 0.000 0.246 369 E C 0.680 177.301 176.600 0.034 0.000 1.165 369 E CA 0.781 57.209 56.400 0.046 0.000 0.726 369 E CB -1.523 28.179 29.700 0.004 0.000 1.271 369 E HN 1.953 nan 8.360 nan 0.000 0.397 370 G N 0.331 109.158 108.800 0.044 0.000 3.373 370 G HA2 -0.115 3.846 3.960 0.001 0.000 0.685 370 G HA3 -0.115 3.846 3.960 0.001 0.000 0.685 370 G C 0.164 175.078 174.900 0.023 0.000 1.166 370 G CA -0.236 44.885 45.100 0.036 0.000 1.063 370 G HN 0.489 nan 8.290 nan 0.000 0.481 371 T N 0.266 114.835 114.554 0.025 0.000 2.791 371 T HA 0.460 4.811 4.350 0.001 0.000 0.323 371 T C 1.900 176.608 174.700 0.013 0.000 1.082 371 T CA 0.692 62.800 62.100 0.013 0.000 1.084 371 T CB 1.163 70.042 68.868 0.018 0.000 0.992 371 T HN 1.012 nan 8.240 nan 0.000 0.547 372 S N 1.057 116.761 115.700 0.007 0.000 2.400 372 S HA -0.112 4.359 4.470 0.001 0.000 0.232 372 S C 1.957 176.569 174.600 0.019 0.000 1.025 372 S CA 1.418 59.625 58.200 0.012 0.000 0.993 372 S CB -0.489 62.714 63.200 0.004 0.000 0.808 372 S HN 0.817 nan 8.310 nan 0.000 0.478 373 E N 1.434 121.646 120.200 0.019 0.000 2.051 373 E HA -0.024 4.327 4.350 0.001 0.000 0.192 373 E C 1.916 178.531 176.600 0.026 0.000 0.991 373 E CA 0.792 57.205 56.400 0.023 0.000 0.799 373 E CB -0.421 29.293 29.700 0.023 0.000 0.748 373 E HN 0.476 nan 8.360 nan 0.000 0.449 374 I N 0.402 120.988 120.570 0.027 0.000 2.208 374 I HA -0.279 3.892 4.170 0.001 0.000 0.245 374 I C 2.085 178.218 176.117 0.026 0.000 1.097 374 I CA 1.000 62.319 61.300 0.031 0.000 1.363 374 I CB -0.210 37.812 38.000 0.036 0.000 1.051 374 I HN 0.103 nan 8.210 nan 0.000 0.413 375 L N 0.219 121.456 121.223 0.024 0.000 2.093 375 L HA -0.208 4.132 4.340 0.001 0.000 0.208 375 L C 2.490 179.375 176.870 0.026 0.000 1.085 375 L CA 1.426 56.279 54.840 0.023 0.000 0.755 375 L CB -0.597 41.478 42.059 0.027 0.000 0.904 375 L HN 0.201 nan 8.230 nan 0.000 0.435 376 K N 0.184 120.601 120.400 0.029 0.000 2.097 376 K HA -0.129 4.192 4.320 0.001 0.000 0.206 376 K C 2.091 178.705 176.600 0.025 0.000 1.049 376 K CA 1.070 57.375 56.287 0.030 0.000 0.933 376 K CB -0.117 32.401 32.500 0.030 0.000 0.717 376 K HN 0.261 nan 8.250 nan 0.000 0.442 377 L N 0.378 121.615 121.223 0.023 0.000 2.056 377 L HA -0.156 4.184 4.340 0.001 0.000 0.207 377 L C 2.309 179.190 176.870 0.018 0.000 1.078 377 L CA 0.753 55.606 54.840 0.022 0.000 0.749 377 L CB -0.457 41.616 42.059 0.025 0.000 0.901 377 L HN -0.028 nan 8.230 nan 0.000 0.433 378 V N 0.300 120.223 119.914 0.016 0.000 2.343 378 V HA -0.293 3.827 4.120 0.001 0.000 0.247 378 V C 2.321 178.417 176.094 0.004 0.000 1.051 378 V CA 1.846 64.150 62.300 0.006 0.000 1.036 378 V CB -0.292 31.530 31.823 -0.003 0.000 0.654 378 V HN 0.305 nan 8.190 nan 0.000 0.451 379 I N 0.283 120.860 120.570 0.011 0.000 2.202 379 I HA -0.213 3.957 4.170 0.001 0.000 0.242 379 I C 2.671 178.796 176.117 0.013 0.000 1.091 379 I CA 1.470 62.778 61.300 0.014 0.000 1.368 379 I CB -0.598 37.417 38.000 0.024 0.000 1.058 379 I HN 0.274 nan 8.210 nan 0.000 0.410 380 A N 0.862 123.691 122.820 0.016 0.000 1.902 380 A HA -0.221 4.100 4.320 0.001 0.000 0.217 380 A C 2.390 179.981 177.584 0.012 0.000 1.181 380 A CA 1.613 53.659 52.037 0.015 0.000 0.623 380 A CB -0.609 18.401 19.000 0.017 0.000 0.818 380 A HN 0.308 nan 8.150 nan 0.000 0.443 381 R N -1.060 119.447 120.500 0.012 0.000 2.081 381 R HA -0.082 4.258 4.340 0.001 0.000 0.235 381 R C 2.386 178.690 176.300 0.006 0.000 1.131 381 R CA 1.311 57.418 56.100 0.010 0.000 0.960 381 R CB -0.265 30.042 30.300 0.012 0.000 0.856 381 R HN 0.323 nan 8.270 nan 0.000 0.436 382 R N 0.803 121.304 120.500 0.003 0.000 2.096 382 R HA -0.065 4.276 4.340 0.001 0.000 0.235 382 R C 2.300 178.602 176.300 0.003 0.000 1.127 382 R CA 1.112 57.212 56.100 -0.001 0.000 0.968 382 R CB -0.708 29.588 30.300 -0.006 0.000 0.861 382 R HN 0.302 nan 8.270 nan 0.000 0.440 383 L N 0.432 121.658 121.223 0.005 0.000 2.083 383 L HA -0.123 4.218 4.340 0.001 0.000 0.209 383 L C 2.303 179.176 176.870 0.005 0.000 1.083 383 L CA 1.033 55.876 54.840 0.005 0.000 0.752 383 L CB -0.402 41.661 42.059 0.007 0.000 0.899 383 L HN 0.102 nan 8.230 nan 0.000 0.433 384 L N -0.813 120.414 121.223 0.007 0.000 2.313 384 L HA -0.102 4.239 4.340 0.001 0.000 0.214 384 L C 2.168 179.042 176.870 0.007 0.000 1.119 384 L CA 0.722 55.566 54.840 0.007 0.000 0.809 384 L CB -0.291 41.773 42.059 0.009 0.000 0.933 384 L HN 0.273 nan 8.230 nan 0.000 0.449 385 E N 0.221 120.424 120.200 0.006 0.000 2.371 385 E HA 0.002 4.353 4.350 0.001 0.000 0.194 385 E C 1.508 178.110 176.600 0.005 0.000 1.012 385 E CA 0.657 57.060 56.400 0.006 0.000 0.860 385 E CB 0.189 29.893 29.700 0.005 0.000 0.811 385 E HN 0.412 nan 8.360 nan 0.000 0.502 386 A N 0.909 123.731 122.820 0.003 0.000 2.535 386 A HA 0.228 4.549 4.320 0.001 0.000 0.273 386 A C 0.799 178.384 177.584 0.002 0.000 1.267 386 A CA -0.344 51.695 52.037 0.002 0.000 0.940 386 A CB 0.201 19.202 19.000 0.001 0.000 1.101 386 A HN -0.045 nan 8.150 nan 0.000 0.521 387 V N 0.000 119.916 119.914 0.003 0.000 2.409 387 V HA 0.000 4.121 4.120 0.001 0.000 0.244 387 V CA 0.000 62.301 62.300 0.002 0.000 1.235 387 V CB 0.000 31.825 31.823 0.004 0.000 1.184 387 V HN 0.000 nan 8.190 nan 0.000 0.556