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 3lml_1_A DATA FIRST_RESID 16 DATA SEQUENCE PGIYTNFKAA AAERTKAGER GTVALPLAAS WGAAKEFVEI NKEEDVEKKL DATA SEQUENCE GLSLAHQSFL LLRETLKLAK TVLVYRLNDG IKATATLATD VVVTAKYGGI DATA SEQUENCE VGNSITIKVD ENVVDSSKKD VTTYLNEVAV DKQVVGTASE LIDSNYVSFK DATA SEQUENCE TTSTSELQQS SGTTLVGGTD QPVTNLDYTQ FLVSAEGEYF DTIAFPVSSS DATA SEQUENCE DVALKTSFVS FVKRXRDEQG VKIKGVVANX PADYEGIINV RNGVTLRDGT DATA SEQUENCE ILEPHQVVAW VAGADASASX LKSNTFVKYD GAIDATPRLA NDEAEEALQN DATA SEQUENCE GEFVLTFDAR DKAVYVEQDL NSLTTFSKEK SSKFRKNKIS RILDGINNDT DATA SEQUENCE RRNILDAIKE RKDANTDIPA DENGVQFILS XQTAYLNELQ DSGAITNFDS DATA SEQUENCE TADITVSLNN NVDGFIVNQS IEPVDSGEKF YFTTEVKLEH 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.363 177.300 0.105 0.000 1.155 16 P CA 0.000 63.149 63.100 0.082 0.000 0.800 16 P CB 0.000 31.733 31.700 0.055 0.000 0.726 17 G N -0.066 108.798 108.800 0.108 0.000 2.582 17 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.222 17 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.222 17 G C 0.585 175.592 174.900 0.178 0.000 1.311 17 G CA -0.322 44.856 45.100 0.130 0.000 0.915 17 G HN 0.433 nan 8.290 nan 0.000 0.528 18 I N -0.404 120.296 120.570 0.216 0.000 2.052 18 I HA -0.194 3.976 4.170 -0.000 0.000 0.235 18 I C 2.450 178.748 176.117 0.302 0.000 1.046 18 I CA 2.962 64.430 61.300 0.280 0.000 1.308 18 I CB -1.761 36.441 38.000 0.337 0.000 1.031 18 I HN 0.706 nan 8.210 nan 0.000 0.395 19 Y N 2.299 122.642 120.300 0.072 0.000 1.980 19 Y HA -0.483 4.067 4.550 -0.000 0.000 0.249 19 Y C 3.028 178.984 175.900 0.093 0.000 1.215 19 Y CA 3.781 61.884 58.100 0.005 0.000 1.075 19 Y CB -0.893 37.551 38.460 -0.026 0.000 0.894 19 Y HN 0.429 nan 8.280 nan 0.000 0.503 20 T N -1.624 113.138 114.554 0.347 0.000 2.897 20 T HA -0.186 4.164 4.350 -0.000 0.000 0.271 20 T C 1.532 176.293 174.700 0.102 0.000 1.084 20 T CA 1.555 63.775 62.100 0.199 0.000 1.123 20 T CB -0.521 68.472 68.868 0.209 0.000 0.865 20 T HN 0.410 nan 8.240 nan 0.000 0.496 21 N N 0.696 119.479 118.700 0.138 0.000 2.171 21 N HA 0.128 4.868 4.740 -0.000 0.000 0.184 21 N C 1.327 176.877 175.510 0.065 0.000 1.021 21 N CA 0.727 53.830 53.050 0.088 0.000 0.854 21 N CB -0.648 37.892 38.487 0.089 0.000 0.994 21 N HN 0.409 nan 8.380 nan 0.000 0.426 22 F N 1.658 121.553 119.950 -0.092 0.000 2.134 22 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 22 F C 2.171 177.957 175.800 -0.023 0.000 1.097 22 F CA 1.184 59.131 58.000 -0.088 0.000 1.264 22 F CB -0.069 38.834 39.000 -0.162 0.000 1.001 22 F HN -0.030 nan 8.300 nan 0.000 0.479 23 K N -0.181 120.244 120.400 0.042 0.000 2.057 23 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 23 K C 2.327 178.929 176.600 0.003 0.000 1.050 23 K CA 1.073 57.340 56.287 -0.033 0.000 0.935 23 K CB -0.517 31.904 32.500 -0.132 0.000 0.715 23 K HN 0.207 nan 8.250 nan 0.000 0.439 24 A N 1.811 124.640 122.820 0.015 0.000 1.892 24 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 24 A C 2.374 179.963 177.584 0.008 0.000 1.188 24 A CA 2.157 54.199 52.037 0.009 0.000 0.631 24 A CB -0.891 18.116 19.000 0.012 0.000 0.822 24 A HN 0.365 nan 8.150 nan 0.000 0.447 25 A N -0.105 122.730 122.820 0.025 0.000 1.849 25 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 25 A C 2.595 180.244 177.584 0.108 0.000 1.202 25 A CA 2.911 54.974 52.037 0.044 0.000 0.629 25 A CB -1.391 17.606 19.000 -0.005 0.000 0.834 25 A HN 1.316 nan 8.150 nan 0.000 0.447 26 A N -0.548 122.361 122.820 0.149 0.000 1.940 26 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 26 A C 2.490 180.001 177.584 -0.121 0.000 1.176 26 A CA 2.410 54.354 52.037 -0.154 0.000 0.631 26 A CB -1.045 17.600 19.000 -0.592 0.000 0.814 26 A HN 1.241 nan 8.150 nan 0.000 0.446 27 A N -0.417 122.358 122.820 -0.074 0.000 1.933 27 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 27 A C 1.935 179.493 177.584 -0.043 0.000 1.175 27 A CA 2.034 54.035 52.037 -0.060 0.000 0.628 27 A CB -0.425 18.552 19.000 -0.038 0.000 0.814 27 A HN 0.548 nan 8.150 nan 0.000 0.444 28 E N -0.041 120.142 120.200 -0.029 0.000 2.204 28 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 28 E C 2.004 178.585 176.600 -0.032 0.000 0.989 28 E CA 0.860 57.245 56.400 -0.025 0.000 0.824 28 E CB -0.126 29.561 29.700 -0.021 0.000 0.756 28 E HN 0.371 nan 8.360 nan 0.000 0.477 29 R N -0.604 119.872 120.500 -0.040 0.000 2.235 29 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 29 R C 1.832 178.096 176.300 -0.059 0.000 1.059 29 R CA 1.531 57.602 56.100 -0.050 0.000 0.997 29 R CB -0.228 30.038 30.300 -0.057 0.000 0.884 29 R HN 0.426 nan 8.270 nan 0.000 0.462 30 T N -3.242 111.276 114.554 -0.060 0.000 2.959 30 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 30 T C 0.792 175.469 174.700 -0.039 0.000 1.003 30 T CA -0.379 61.688 62.100 -0.055 0.000 0.950 30 T CB 0.524 69.353 68.868 -0.066 0.000 1.090 30 T HN -0.003 nan 8.240 nan 0.000 0.503 31 K N 2.170 122.550 120.400 -0.034 0.000 2.530 31 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 31 K C -0.012 176.577 176.600 -0.019 0.000 1.004 31 K CA 0.100 56.373 56.287 -0.023 0.000 1.071 31 K CB 0.083 32.571 32.500 -0.020 0.000 0.876 31 K HN 0.382 nan 8.250 nan 0.000 0.487 32 A N 3.467 126.279 122.820 -0.013 0.000 2.293 32 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 32 A C 0.454 178.035 177.584 -0.005 0.000 1.119 32 A CA 0.300 52.332 52.037 -0.009 0.000 0.823 32 A CB 0.962 19.959 19.000 -0.005 0.000 1.097 32 A HN 1.159 nan 8.150 nan 0.000 0.491 33 G N 0.277 109.075 108.800 -0.003 0.000 2.306 33 G HA2 0.088 4.048 3.960 -0.000 0.000 0.262 33 G HA3 0.088 4.048 3.960 -0.000 0.000 0.262 33 G C -0.755 174.144 174.900 -0.003 0.000 1.263 33 G CA -0.446 44.654 45.100 0.000 0.000 1.088 33 G HN 0.907 nan 8.290 nan 0.000 0.489 34 E N 0.739 120.939 120.200 -0.000 0.000 2.529 34 E HA 0.369 4.719 4.350 -0.000 0.000 0.259 34 E C 0.858 177.453 176.600 -0.008 0.000 0.966 34 E CA 0.580 56.978 56.400 -0.003 0.000 0.937 34 E CB 0.559 30.261 29.700 0.002 0.000 0.923 34 E HN 0.478 nan 8.360 nan 0.000 0.468 35 R N 1.064 121.556 120.500 -0.013 0.000 3.416 35 R HA 0.408 4.748 4.340 -0.000 0.000 0.236 35 R C 0.057 176.349 176.300 -0.014 0.000 1.576 35 R CA -0.454 55.636 56.100 -0.016 0.000 1.011 35 R CB 0.111 30.396 30.300 -0.026 0.000 1.670 35 R HN 0.706 nan 8.270 nan 0.000 0.519 36 G N 0.948 109.738 108.800 -0.016 0.000 3.227 36 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 36 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 36 G C -0.078 174.831 174.900 0.016 0.000 0.739 36 G CA 0.889 45.987 45.100 -0.003 0.000 1.073 36 G HN 0.526 nan 8.290 nan 0.000 0.352 37 T N -0.770 113.812 114.554 0.047 0.000 2.812 37 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 37 T C -0.416 174.354 174.700 0.117 0.000 0.990 37 T CA -0.188 61.955 62.100 0.071 0.000 0.960 37 T CB 1.663 70.580 68.868 0.081 0.000 0.948 37 T HN 1.676 nan 8.240 nan 0.000 0.438 38 V N 4.035 124.003 119.914 0.090 0.000 2.555 38 V HA 0.872 4.992 4.120 -0.000 0.000 0.302 38 V C 0.062 176.199 176.094 0.071 0.000 1.038 38 V CA -0.632 61.722 62.300 0.089 0.000 0.887 38 V CB 1.114 32.967 31.823 0.050 0.000 0.991 38 V HN 1.325 nan 8.190 nan 0.000 0.434 39 A N 7.538 130.345 122.820 -0.021 0.000 2.354 39 A HA 0.674 4.994 4.320 -0.000 0.000 0.281 39 A C -0.547 177.163 177.584 0.211 0.000 1.174 39 A CA -0.335 51.723 52.037 0.035 0.000 0.828 39 A CB 0.153 18.906 19.000 -0.411 0.000 1.099 39 A HN 1.076 nan 8.150 nan 0.000 0.516 40 L N 5.745 127.117 121.223 0.248 0.000 2.376 40 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 40 L C -2.540 174.283 176.870 -0.079 0.000 0.987 40 L CA -2.261 52.638 54.840 0.098 0.000 0.828 40 L CB 3.097 45.198 42.059 0.070 0.000 1.249 40 L HN 0.490 nan 8.230 nan 0.000 0.409 41 P HA 0.400 nan 4.420 nan 0.000 0.292 41 P C -1.351 175.727 177.300 -0.371 0.000 1.287 41 P CA -0.315 62.357 63.100 -0.714 0.000 0.800 41 P CB 1.968 32.830 31.700 -1.397 0.000 0.945 42 L N 1.863 122.914 121.223 -0.287 0.000 2.397 42 L HA 0.788 5.128 4.340 -0.000 0.000 0.251 42 L C -0.345 176.399 176.870 -0.210 0.000 1.064 42 L CA -1.315 53.416 54.840 -0.182 0.000 0.859 42 L CB 2.138 44.172 42.059 -0.041 0.000 1.468 42 L HN 0.272 nan 8.230 nan 0.000 0.411 43 A N 0.686 123.409 122.820 -0.162 0.000 2.304 43 A HA 0.893 5.213 4.320 -0.000 0.000 0.314 43 A C -0.688 176.802 177.584 -0.157 0.000 1.187 43 A CA -0.224 51.711 52.037 -0.171 0.000 0.810 43 A CB 1.257 20.167 19.000 -0.150 0.000 1.183 43 A HN 0.729 nan 8.150 nan 0.000 0.487 44 A N 1.162 123.900 122.820 -0.137 0.000 2.435 44 A HA 0.764 5.084 4.320 -0.000 0.000 0.296 44 A C 0.406 177.948 177.584 -0.070 0.000 1.147 44 A CA -0.398 51.574 52.037 -0.108 0.000 0.775 44 A CB 1.088 20.103 19.000 0.025 0.000 1.340 44 A HN 0.864 nan 8.150 nan 0.000 0.427 45 S N 0.704 116.391 115.700 -0.021 0.000 2.573 45 S HA 0.272 4.742 4.470 -0.000 0.000 0.244 45 S C -0.822 173.932 174.600 0.257 0.000 0.984 45 S CA -0.136 58.099 58.200 0.058 0.000 1.001 45 S CB -0.441 62.769 63.200 0.018 0.000 0.788 45 S HN 0.546 nan 8.310 nan 0.000 0.456 46 W N -0.005 121.258 121.300 -0.062 0.000 4.357 46 W HA 0.427 5.087 4.660 0.000 0.000 0.273 46 W C -0.952 175.455 176.519 -0.188 0.000 1.282 46 W CA -0.474 56.851 57.345 -0.033 0.000 1.334 46 W CB 0.618 30.107 29.460 0.047 0.000 1.166 46 W HN 0.214 nan 8.180 nan 0.000 0.494 47 G N 1.338 109.605 108.800 -0.889 0.000 2.339 47 G HA2 0.422 4.382 3.960 -0.000 0.000 0.302 47 G HA3 0.422 4.382 3.960 -0.000 0.000 0.302 47 G C 0.244 174.314 174.900 -1.382 0.000 1.425 47 G CA -0.204 44.185 45.100 -1.185 0.000 0.899 47 G HN 1.100 nan 8.290 nan 0.000 0.619 48 A N -0.312 121.797 122.820 -1.184 0.000 1.958 48 A HA 0.451 4.771 4.320 -0.000 0.000 0.221 48 A C 1.907 179.268 177.584 -0.371 0.000 1.178 48 A CA 3.080 54.740 52.037 -0.630 0.000 0.642 48 A CB -0.980 17.815 19.000 -0.341 0.000 0.816 48 A HN 2.918 nan 8.150 nan 0.000 0.453 49 A N -2.518 120.051 122.820 -0.419 0.000 2.406 49 A HA 0.045 4.365 4.320 -0.000 0.000 0.675 49 A C 0.681 178.079 177.584 -0.311 0.000 0.167 49 A CA 1.002 52.830 52.037 -0.348 0.000 0.098 49 A CB -1.849 17.016 19.000 -0.225 0.000 3.910 49 A HN 1.173 nan 8.150 nan 0.000 0.539 50 K N -0.705 119.422 120.400 -0.456 0.000 3.341 50 K HA -0.206 4.114 4.320 -0.000 0.000 0.305 50 K C 0.068 176.593 176.600 -0.125 0.000 1.270 50 K CA 2.181 58.311 56.287 -0.262 0.000 0.897 50 K CB -0.937 31.535 32.500 -0.047 0.000 1.264 50 K HN 0.975 nan 8.250 nan 0.000 0.468 51 E N -0.878 119.110 120.200 -0.353 0.000 2.408 51 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 51 E C -0.720 175.788 176.600 -0.153 0.000 0.935 51 E CA -0.909 55.440 56.400 -0.085 0.000 0.775 51 E CB 1.101 30.774 29.700 -0.045 0.000 1.277 51 E HN -0.080 nan 8.360 nan 0.000 0.455 52 F N 0.617 120.645 119.950 0.131 0.000 2.378 52 F HA 0.404 4.931 4.527 -0.000 0.000 0.319 52 F C 0.143 175.951 175.800 0.014 0.000 1.155 52 F CA -0.267 57.809 58.000 0.127 0.000 1.157 52 F CB 1.036 40.140 39.000 0.174 0.000 1.252 52 F HN 0.055 nan 8.300 nan 0.000 0.550 53 V N 1.251 121.320 119.914 0.258 0.000 2.668 53 V HA 0.212 4.332 4.120 -0.000 0.000 0.304 53 V C -0.749 175.420 176.094 0.124 0.000 1.071 53 V CA -1.045 61.319 62.300 0.108 0.000 0.894 53 V CB 1.789 33.615 31.823 0.005 0.000 1.008 53 V HN 0.692 nan 8.190 nan 0.000 0.425 54 E N 5.113 125.362 120.200 0.081 0.000 2.174 54 E HA 0.642 4.992 4.350 -0.000 0.000 0.282 54 E C -0.990 175.630 176.600 0.032 0.000 0.992 54 E CA -0.511 55.926 56.400 0.062 0.000 0.803 54 E CB 1.350 31.078 29.700 0.046 0.000 1.090 54 E HN 0.735 nan 8.360 nan 0.000 0.396 55 I N 2.392 122.976 120.570 0.023 0.000 2.533 55 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 55 I C -0.335 175.783 176.117 0.002 0.000 1.056 55 I CA -0.647 60.651 61.300 -0.003 0.000 1.057 55 I CB 1.910 39.886 38.000 -0.041 0.000 1.240 55 I HN 0.434 nan 8.210 nan 0.000 0.423 56 N N 4.086 122.786 118.700 0.001 0.000 2.325 56 N HA 0.181 4.921 4.740 -0.000 0.000 0.220 56 N C -0.504 175.007 175.510 0.002 0.000 1.176 56 N CA -0.315 52.738 53.050 0.006 0.000 0.861 56 N CB 0.855 39.349 38.487 0.012 0.000 1.230 56 N HN 0.556 nan 8.380 nan 0.000 0.479 57 K N 1.036 121.434 120.400 -0.002 0.000 2.318 57 K HA 0.227 4.547 4.320 -0.000 0.000 0.249 57 K C 0.676 177.269 176.600 -0.013 0.000 0.942 57 K CA -0.584 55.703 56.287 -0.001 0.000 0.808 57 K CB 2.686 35.190 32.500 0.006 0.000 1.189 57 K HN -0.095 nan 8.250 nan 0.000 0.428 58 E N 2.369 122.563 120.200 -0.009 0.000 2.114 58 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 58 E C 1.017 177.604 176.600 -0.022 0.000 1.008 58 E CA 1.929 58.318 56.400 -0.019 0.000 0.810 58 E CB 0.250 29.951 29.700 0.002 0.000 0.739 58 E HN 0.648 nan 8.360 nan 0.000 0.456 59 E N 0.851 121.050 120.200 -0.002 0.000 2.130 59 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 59 E C 1.647 178.249 176.600 0.004 0.000 0.998 59 E CA 1.408 57.813 56.400 0.009 0.000 0.806 59 E CB -0.554 29.157 29.700 0.019 0.000 0.738 59 E HN 0.377 nan 8.360 nan 0.000 0.459 60 D N 1.283 121.679 120.400 -0.007 0.000 2.133 60 D HA -0.126 4.513 4.640 -0.000 0.000 0.195 60 D C 2.235 178.512 176.300 -0.038 0.000 0.997 60 D CA 1.299 55.293 54.000 -0.010 0.000 0.840 60 D CB -0.299 40.491 40.800 -0.016 0.000 0.947 60 D HN 0.088 nan 8.370 nan 0.000 0.452 61 V N 0.816 120.669 119.914 -0.101 0.000 2.231 61 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 61 V C 2.472 178.501 176.094 -0.109 0.000 1.054 61 V CA 2.181 64.348 62.300 -0.221 0.000 1.015 61 V CB -0.544 31.051 31.823 -0.380 0.000 0.638 61 V HN 0.223 nan 8.190 nan 0.000 0.444 62 E N -0.012 120.171 120.200 -0.028 0.000 2.072 62 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 62 E C 2.365 179.024 176.600 0.099 0.000 0.985 62 E CA 1.390 57.823 56.400 0.056 0.000 0.801 62 E CB -0.156 29.580 29.700 0.060 0.000 0.750 62 E HN 0.501 nan 8.360 nan 0.000 0.452 63 K N 0.338 120.792 120.400 0.091 0.000 2.147 63 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 63 K C 1.596 178.302 176.600 0.176 0.000 1.049 63 K CA 1.363 57.735 56.287 0.140 0.000 0.936 63 K CB 0.141 32.704 32.500 0.104 0.000 0.722 63 K HN -0.012 nan 8.250 nan 0.000 0.446 64 K N -0.640 119.838 120.400 0.131 0.000 2.308 64 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 64 K C 0.885 177.607 176.600 0.202 0.000 1.049 64 K CA 0.173 56.537 56.287 0.128 0.000 0.991 64 K CB 0.511 33.032 32.500 0.035 0.000 0.836 64 K HN -0.018 nan 8.250 nan 0.000 0.500 65 L N -0.770 120.592 121.223 0.232 0.000 3.016 65 L HA 0.324 4.664 4.340 -0.000 0.000 0.267 65 L C 0.945 178.050 176.870 0.391 0.000 1.182 65 L CA 0.522 55.563 54.840 0.336 0.000 0.997 65 L CB 0.627 42.832 42.059 0.242 0.000 1.354 65 L HN 0.333 nan 8.230 nan 0.000 0.569 66 G N -0.519 108.428 108.800 0.246 0.000 2.220 66 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.269 66 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.269 66 G C 0.350 175.279 174.900 0.049 0.000 0.977 66 G CA 0.747 45.836 45.100 -0.019 0.000 0.634 66 G HN 0.160 nan 8.290 nan 0.000 0.539 67 L N -0.110 121.225 121.223 0.187 0.000 2.283 67 L HA 0.787 5.127 4.340 -0.000 0.000 0.259 67 L C 0.818 177.869 176.870 0.302 0.000 1.027 67 L CA -0.522 54.462 54.840 0.239 0.000 0.828 67 L CB 1.218 43.390 42.059 0.188 0.000 1.380 67 L HN 0.211 nan 8.230 nan 0.000 0.425 68 S N 0.067 115.946 115.700 0.299 0.000 2.580 68 S HA 0.152 4.622 4.470 -0.000 0.000 0.274 68 S C 0.953 175.753 174.600 0.334 0.000 1.329 68 S CA -0.425 57.914 58.200 0.232 0.000 1.036 68 S CB 0.518 63.822 63.200 0.172 0.000 0.919 68 S HN 0.500 nan 8.310 nan 0.000 0.515 69 L N 4.931 126.247 121.223 0.156 0.000 2.265 69 L HA 0.121 4.461 4.340 -0.000 0.000 0.215 69 L C 2.129 179.159 176.870 0.266 0.000 1.117 69 L CA 2.223 57.139 54.840 0.127 0.000 0.782 69 L CB -1.044 41.015 42.059 -0.000 0.000 0.914 69 L HN 0.836 nan 8.230 nan 0.000 0.441 70 A N -2.084 120.867 122.820 0.218 0.000 2.208 70 A HA -0.072 4.248 4.320 -0.000 0.000 0.209 70 A C 1.184 178.881 177.584 0.189 0.000 1.161 70 A CA 0.003 52.142 52.037 0.169 0.000 0.782 70 A CB -0.903 18.157 19.000 0.100 0.000 0.816 70 A HN 0.560 nan 8.150 nan 0.000 0.477 71 H N -0.346 118.827 119.070 0.172 0.000 2.895 71 H HA 0.043 4.599 4.556 -0.000 0.000 0.371 71 H C 1.160 176.488 175.328 0.000 0.000 1.219 71 H CA 0.957 57.042 56.048 0.062 0.000 1.431 71 H CB 0.778 30.549 29.762 0.015 0.000 1.414 71 H HN 0.286 nan 8.280 nan 0.000 0.617 72 Q N 1.576 121.495 119.800 0.198 0.000 2.369 72 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 72 Q C 1.841 177.889 176.000 0.080 0.000 0.963 72 Q CA 1.293 57.169 55.803 0.121 0.000 0.894 72 Q CB 0.093 28.845 28.738 0.022 0.000 0.965 72 Q HN 0.570 nan 8.270 nan 0.000 0.475 73 S N -0.590 115.106 115.700 -0.006 0.000 2.423 73 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 73 S C 0.436 174.743 174.600 -0.488 0.000 1.014 73 S CA 0.676 58.587 58.200 -0.481 0.000 0.965 73 S CB -0.143 62.401 63.200 -1.093 0.000 0.785 73 S HN 0.441 nan 8.310 nan 0.000 0.495 74 F N 1.033 121.017 119.950 0.056 0.000 2.837 74 F HA 0.405 4.932 4.527 -0.000 0.000 0.298 74 F C 1.347 177.177 175.800 0.051 0.000 1.161 74 F CA -0.468 57.555 58.000 0.037 0.000 1.353 74 F CB -0.236 38.789 39.000 0.040 0.000 0.951 74 F HN 0.083 nan 8.300 nan 0.000 0.508 75 L N 0.184 121.496 121.223 0.150 0.000 1.956 75 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 75 L C 2.231 179.179 176.870 0.130 0.000 1.073 75 L CA 1.904 56.817 54.840 0.122 0.000 0.762 75 L CB -0.299 41.801 42.059 0.069 0.000 0.889 75 L HN 0.319 nan 8.230 nan 0.000 0.433 76 L N -0.687 120.601 121.223 0.108 0.000 2.042 76 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 76 L C 2.615 179.558 176.870 0.121 0.000 1.076 76 L CA 0.932 55.835 54.840 0.104 0.000 0.749 76 L CB -0.762 41.338 42.059 0.069 0.000 0.893 76 L HN 0.378 nan 8.230 nan 0.000 0.432 77 L N 0.280 121.590 121.223 0.144 0.000 1.990 77 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 77 L C 2.781 179.714 176.870 0.105 0.000 1.072 77 L CA 1.803 56.716 54.840 0.121 0.000 0.755 77 L CB -0.586 41.558 42.059 0.141 0.000 0.889 77 L HN 0.107 nan 8.230 nan 0.000 0.432 78 R N -0.543 120.036 120.500 0.133 0.000 2.091 78 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 78 R C 2.064 178.444 176.300 0.134 0.000 1.136 78 R CA 1.482 57.653 56.100 0.120 0.000 0.959 78 R CB -0.537 29.844 30.300 0.134 0.000 0.856 78 R HN 0.455 nan 8.270 nan 0.000 0.437 79 E N 0.049 120.347 120.200 0.163 0.000 2.160 79 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 79 E C 1.956 178.669 176.600 0.188 0.000 0.991 79 E CA 1.459 57.992 56.400 0.222 0.000 0.810 79 E CB -0.271 29.583 29.700 0.257 0.000 0.742 79 E HN 0.359 nan 8.360 nan 0.000 0.466 80 T N 1.589 116.209 114.554 0.111 0.000 2.770 80 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 80 T C 2.070 176.773 174.700 0.005 0.000 1.039 80 T CA 0.519 62.640 62.100 0.036 0.000 1.142 80 T CB -0.204 68.688 68.868 0.039 0.000 0.868 80 T HN 0.088 nan 8.240 nan 0.000 0.435 81 L N 0.719 121.965 121.223 0.037 0.000 2.450 81 L HA -0.036 4.304 4.340 -0.000 0.000 0.224 81 L C 2.419 179.309 176.870 0.035 0.000 1.149 81 L CA 0.931 55.787 54.840 0.027 0.000 0.816 81 L CB -0.445 41.634 42.059 0.033 0.000 0.932 81 L HN 0.231 nan 8.230 nan 0.000 0.449 82 K N -0.113 120.326 120.400 0.066 0.000 2.209 82 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 82 K C 1.500 178.124 176.600 0.039 0.000 1.048 82 K CA 1.068 57.415 56.287 0.101 0.000 0.940 82 K CB 0.137 32.775 32.500 0.231 0.000 0.729 82 K HN 0.370 nan 8.250 nan 0.000 0.451 83 L N -1.689 119.497 121.223 -0.062 0.000 3.227 83 L HA 0.247 4.587 4.340 -0.000 0.000 0.287 83 L C 0.246 177.060 176.870 -0.094 0.000 1.161 83 L CA -0.379 54.400 54.840 -0.102 0.000 1.048 83 L CB 0.657 42.569 42.059 -0.244 0.000 1.541 83 L HN -0.114 nan 8.230 nan 0.000 0.590 84 A N 0.648 123.416 122.820 -0.087 0.000 2.363 84 A HA 0.222 4.542 4.320 -0.000 0.000 0.270 84 A C 1.084 178.656 177.584 -0.020 0.000 1.121 84 A CA -0.135 51.869 52.037 -0.055 0.000 0.800 84 A CB 0.903 19.876 19.000 -0.046 0.000 1.052 84 A HN 0.210 nan 8.150 nan 0.000 0.493 85 K N 0.910 121.304 120.400 -0.011 0.000 2.076 85 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 85 K C -0.091 176.515 176.600 0.009 0.000 1.051 85 K CA 1.562 57.850 56.287 0.001 0.000 0.949 85 K CB 0.111 32.612 32.500 0.002 0.000 0.726 85 K HN 0.701 nan 8.250 nan 0.000 0.443 86 T N 0.478 115.042 114.554 0.016 0.000 2.900 86 T HA 0.465 4.815 4.350 -0.000 0.000 0.295 86 T C -1.424 173.298 174.700 0.037 0.000 1.044 86 T CA -0.801 61.315 62.100 0.027 0.000 0.995 86 T CB 2.398 71.287 68.868 0.035 0.000 1.072 86 T HN -0.177 nan 8.240 nan 0.000 0.473 87 V N 3.358 123.296 119.914 0.041 0.000 2.483 87 V HA 0.415 4.535 4.120 -0.000 0.000 0.297 87 V C -0.530 175.617 176.094 0.089 0.000 1.027 87 V CA -0.824 61.512 62.300 0.059 0.000 0.855 87 V CB 1.695 33.545 31.823 0.045 0.000 0.995 87 V HN 0.749 nan 8.190 nan 0.000 0.424 88 L N 5.300 126.601 121.223 0.130 0.000 2.315 88 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 88 L C 0.017 177.133 176.870 0.412 0.000 1.088 88 L CA -0.339 54.628 54.840 0.212 0.000 0.899 88 L CB 1.313 43.406 42.059 0.057 0.000 1.277 88 L HN 0.495 nan 8.230 nan 0.000 0.431 89 V N 4.244 124.330 119.914 0.286 0.000 2.555 89 V HA 0.113 4.233 4.120 -0.000 0.000 0.286 89 V C -0.830 175.363 176.094 0.165 0.000 1.044 89 V CA -0.104 62.313 62.300 0.195 0.000 1.026 89 V CB 1.115 32.978 31.823 0.066 0.000 0.981 89 V HN 0.510 nan 8.190 nan 0.000 0.480 90 Y N 7.090 127.269 120.300 -0.202 0.000 2.331 90 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 90 Y C 0.364 176.010 175.900 -0.423 0.000 0.976 90 Y CA -0.801 56.949 58.100 -0.583 0.000 1.137 90 Y CB 0.842 38.757 38.460 -0.909 0.000 1.172 90 Y HN 0.704 nan 8.280 nan 0.000 0.478 91 R N 7.008 126.975 120.500 -0.887 0.000 2.291 91 R HA 0.151 4.491 4.340 -0.000 0.000 0.333 91 R C 0.296 176.062 176.300 -0.890 0.000 1.082 91 R CA 0.177 55.856 56.100 -0.701 0.000 0.948 91 R CB 0.220 30.194 30.300 -0.543 0.000 1.009 91 R HN 1.072 nan 8.270 nan 0.000 0.460 92 L N 3.179 124.077 121.223 -0.541 0.000 2.027 92 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 92 L C 1.130 177.830 176.870 -0.284 0.000 1.074 92 L CA 1.357 55.972 54.840 -0.375 0.000 0.745 92 L CB -0.477 41.326 42.059 -0.426 0.000 0.898 92 L HN 0.690 nan 8.230 nan 0.000 0.433 93 N N -1.283 117.264 118.700 -0.255 0.000 2.452 93 N HA 0.272 5.012 4.740 -0.000 0.000 0.296 93 N C -0.414 174.990 175.510 -0.177 0.000 1.304 93 N CA -0.482 52.462 53.050 -0.176 0.000 0.956 93 N CB 0.382 38.787 38.487 -0.136 0.000 1.106 93 N HN -0.025 nan 8.380 nan 0.000 0.555 94 D N -4.281 116.046 120.400 -0.122 0.000 2.992 94 D HA 0.662 5.301 4.640 -0.000 0.000 0.349 94 D C -1.279 174.985 176.300 -0.061 0.000 1.393 94 D CA 0.152 54.090 54.000 -0.104 0.000 0.887 94 D CB 1.130 41.874 40.800 -0.093 0.000 1.447 94 D HN 0.914 nan 8.370 nan 0.000 0.524 95 G N -0.433 108.343 108.800 -0.038 0.000 2.356 95 G HA2 0.374 4.334 3.960 -0.000 0.000 0.294 95 G HA3 0.374 4.334 3.960 -0.000 0.000 0.294 95 G C -1.229 173.671 174.900 0.001 0.000 1.423 95 G CA -0.727 44.365 45.100 -0.014 0.000 0.806 95 G HN 0.367 nan 8.290 nan 0.000 0.527 96 I N 0.665 121.241 120.570 0.010 0.000 2.692 96 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 96 I C 0.650 176.787 176.117 0.033 0.000 1.159 96 I CA 0.250 61.559 61.300 0.015 0.000 1.423 96 I CB 0.750 38.759 38.000 0.014 0.000 1.380 96 I HN 0.360 nan 8.210 nan 0.000 0.580 97 K N 4.846 125.262 120.400 0.027 0.000 2.258 97 K HA 0.490 4.810 4.320 -0.000 0.000 0.284 97 K C 0.021 176.651 176.600 0.049 0.000 1.051 97 K CA -0.513 55.801 56.287 0.045 0.000 0.923 97 K CB 1.154 33.660 32.500 0.011 0.000 1.046 97 K HN 0.726 nan 8.250 nan 0.000 0.474 98 A N 3.048 125.916 122.820 0.080 0.000 2.531 98 A HA 0.190 4.510 4.320 -0.000 0.000 0.236 98 A C 0.049 177.656 177.584 0.038 0.000 1.062 98 A CA 0.344 52.417 52.037 0.060 0.000 0.760 98 A CB 0.119 19.165 19.000 0.076 0.000 0.995 98 A HN 0.718 nan 8.150 nan 0.000 0.501 99 T N -0.079 114.489 114.554 0.024 0.000 2.831 99 T HA 0.890 5.240 4.350 -0.000 0.000 0.287 99 T C -0.410 174.299 174.700 0.014 0.000 1.070 99 T CA 0.169 62.276 62.100 0.012 0.000 1.010 99 T CB 1.920 70.792 68.868 0.008 0.000 1.264 99 T HN 2.162 nan 8.240 nan 0.000 0.532 100 A N 0.417 123.245 122.820 0.014 0.000 2.574 100 A HA 0.571 4.890 4.320 -0.000 0.000 0.298 100 A C -1.027 176.574 177.584 0.028 0.000 0.987 100 A CA -0.882 51.168 52.037 0.020 0.000 0.678 100 A CB 0.401 19.415 19.000 0.024 0.000 1.296 100 A HN 0.640 nan 8.150 nan 0.000 0.420 101 T N 2.296 116.868 114.554 0.031 0.000 2.756 101 T HA 0.524 4.874 4.350 -0.000 0.000 0.290 101 T C 0.025 174.753 174.700 0.048 0.000 0.985 101 T CA -0.126 61.997 62.100 0.039 0.000 0.955 101 T CB 0.450 69.336 68.868 0.030 0.000 0.930 101 T HN 0.545 nan 8.240 nan 0.000 0.451 102 L N 3.107 124.371 121.223 0.068 0.000 2.395 102 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 102 L C 1.499 178.402 176.870 0.056 0.000 1.133 102 L CA -0.003 54.882 54.840 0.075 0.000 0.812 102 L CB 0.449 42.579 42.059 0.119 0.000 1.125 102 L HN 0.916 nan 8.230 nan 0.000 0.452 103 A N 3.069 125.916 122.820 0.044 0.000 4.797 103 A HA -0.346 3.974 4.320 -0.000 0.000 0.360 103 A C 0.736 178.336 177.584 0.027 0.000 1.577 103 A CA 2.426 54.481 52.037 0.031 0.000 0.755 103 A CB -1.908 17.109 19.000 0.027 0.000 1.437 103 A HN 0.674 nan 8.150 nan 0.000 0.416 104 T N 0.387 114.956 114.554 0.026 0.000 2.864 104 T HA 0.519 4.869 4.350 -0.000 0.000 0.310 104 T C -0.934 173.782 174.700 0.027 0.000 1.040 104 T CA 0.508 62.621 62.100 0.022 0.000 0.977 104 T CB 0.966 69.843 68.868 0.016 0.000 0.976 104 T HN 0.634 nan 8.240 nan 0.000 0.459 105 D N 1.427 121.844 120.400 0.028 0.000 2.802 105 D HA -0.113 4.527 4.640 -0.000 0.000 0.229 105 D C -0.341 175.984 176.300 0.043 0.000 1.203 105 D CA 0.587 54.605 54.000 0.031 0.000 0.712 105 D CB -0.875 39.940 40.800 0.024 0.000 0.973 105 D HN 0.354 nan 8.370 nan 0.000 0.407 106 V N 0.827 120.775 119.914 0.058 0.000 2.384 106 V HA 0.145 4.265 4.120 -0.000 0.000 0.257 106 V C 0.442 176.598 176.094 0.103 0.000 0.969 106 V CA -0.865 61.488 62.300 0.090 0.000 0.910 106 V CB 1.467 33.352 31.823 0.103 0.000 1.150 106 V HN 0.154 nan 8.190 nan 0.000 0.481 107 V N 3.369 123.329 119.914 0.075 0.000 2.486 107 V HA 0.010 4.130 4.120 -0.000 0.000 0.290 107 V C 0.394 176.515 176.094 0.045 0.000 0.991 107 V CA 0.526 62.857 62.300 0.051 0.000 1.142 107 V CB 0.763 32.605 31.823 0.031 0.000 0.926 107 V HN 0.493 nan 8.190 nan 0.000 0.472 108 V N 5.595 125.520 119.914 0.019 0.000 2.334 108 V HA 0.487 4.607 4.120 -0.000 0.000 0.281 108 V C 0.382 176.427 176.094 -0.082 0.000 1.016 108 V CA -0.313 61.943 62.300 -0.073 0.000 0.832 108 V CB 1.764 33.564 31.823 -0.039 0.000 0.999 108 V HN 1.010 nan 8.190 nan 0.000 0.439 109 T N 2.375 116.858 114.554 -0.119 0.000 2.885 109 T HA 0.834 5.184 4.350 -0.000 0.000 0.285 109 T C 0.098 174.754 174.700 -0.072 0.000 1.019 109 T CA -0.357 61.702 62.100 -0.068 0.000 1.010 109 T CB 1.889 70.724 68.868 -0.055 0.000 1.022 109 T HN 0.911 nan 8.240 nan 0.000 0.466 110 A N 2.148 124.976 122.820 0.012 0.000 2.466 110 A HA 0.319 4.639 4.320 -0.000 0.000 0.238 110 A C 1.519 179.096 177.584 -0.012 0.000 1.074 110 A CA -0.262 51.843 52.037 0.113 0.000 0.774 110 A CB 0.036 19.206 19.000 0.283 0.000 1.015 110 A HN 1.114 nan 8.150 nan 0.000 0.498 111 K N 0.219 120.577 120.400 -0.069 0.000 2.001 111 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 111 K C -0.333 175.860 176.600 -0.678 0.000 1.048 111 K CA 1.252 57.258 56.287 -0.468 0.000 0.932 111 K CB -0.242 31.829 32.500 -0.715 0.000 0.715 111 K HN 0.701 nan 8.250 nan 0.000 0.437 112 Y N -0.618 119.303 120.300 -0.633 0.000 2.596 112 Y HA 0.479 5.029 4.550 -0.000 0.000 0.326 112 Y C 0.711 176.442 175.900 -0.281 0.000 1.167 112 Y CA -1.036 56.694 58.100 -0.616 0.000 1.246 112 Y CB 0.842 38.648 38.460 -1.090 0.000 1.347 112 Y HN 0.041 nan 8.280 nan 0.000 0.515 113 G N -0.826 107.972 108.800 -0.003 0.000 2.367 113 G HA2 0.555 4.515 3.960 -0.000 0.000 0.314 113 G HA3 0.555 4.515 3.960 -0.000 0.000 0.314 113 G C -0.408 174.552 174.900 0.099 0.000 1.130 113 G CA -0.057 45.070 45.100 0.045 0.000 0.864 113 G HN 1.010 nan 8.290 nan 0.000 0.486 114 G N 0.389 109.274 108.800 0.140 0.000 2.333 114 G HA2 0.206 4.166 3.960 -0.000 0.000 0.330 114 G HA3 0.206 4.166 3.960 -0.000 0.000 0.330 114 G C 0.677 175.673 174.900 0.160 0.000 1.465 114 G CA -0.250 44.936 45.100 0.144 0.000 0.996 114 G HN 1.336 nan 8.290 nan 0.000 0.655 115 I N -0.895 119.732 120.570 0.095 0.000 2.850 115 I HA -0.024 4.146 4.170 -0.000 0.000 0.266 115 I C 1.895 178.048 176.117 0.059 0.000 1.257 115 I CA 0.911 62.249 61.300 0.064 0.000 1.465 115 I CB -0.527 37.490 38.000 0.030 0.000 1.091 115 I HN 0.220 nan 8.210 nan 0.000 0.467 116 V N 2.315 122.288 119.914 0.099 0.000 2.626 116 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 116 V C 2.758 178.800 176.094 -0.086 0.000 1.067 116 V CA 1.835 64.122 62.300 -0.021 0.000 1.081 116 V CB -1.144 30.637 31.823 -0.070 0.000 0.686 116 V HN 0.667 nan 8.190 nan 0.000 0.468 117 G N 0.512 109.375 108.800 0.106 0.000 2.471 117 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 117 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 117 G C 1.233 176.152 174.900 0.032 0.000 1.125 117 G CA 0.504 45.671 45.100 0.112 0.000 0.775 117 G HN 0.555 nan 8.290 nan 0.000 0.548 118 N N 0.765 119.479 118.700 0.022 0.000 2.521 118 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 118 N C 1.583 177.083 175.510 -0.018 0.000 1.146 118 N CA 0.532 53.586 53.050 0.007 0.000 0.893 118 N CB 0.321 38.816 38.487 0.012 0.000 0.975 118 N HN 0.197 nan 8.380 nan 0.000 0.451 119 S N 0.047 115.718 115.700 -0.047 0.000 2.540 119 S HA 0.283 4.753 4.470 -0.000 0.000 0.218 119 S C 0.831 175.391 174.600 -0.067 0.000 0.977 119 S CA -0.331 57.832 58.200 -0.061 0.000 0.918 119 S CB 0.827 63.976 63.200 -0.085 0.000 0.806 119 S HN 0.177 nan 8.310 nan 0.000 0.496 120 I N 2.209 122.742 120.570 -0.061 0.000 2.474 120 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 120 I C 0.317 176.437 176.117 0.006 0.000 1.048 120 I CA 0.107 61.383 61.300 -0.040 0.000 1.383 120 I CB 1.390 39.377 38.000 -0.022 0.000 1.412 120 I HN -0.028 nan 8.210 nan 0.000 0.531 121 T N 6.627 121.209 114.554 0.046 0.000 3.237 121 T HA 0.522 4.872 4.350 -0.000 0.000 0.319 121 T C -0.988 173.806 174.700 0.157 0.000 1.037 121 T CA -0.467 61.674 62.100 0.067 0.000 1.048 121 T CB 0.615 69.489 68.868 0.011 0.000 1.081 121 T HN 0.212 nan 8.240 nan 0.000 0.455 122 I N 4.746 125.398 120.570 0.136 0.000 2.331 122 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 122 I C 0.211 176.424 176.117 0.160 0.000 0.998 122 I CA -0.264 61.145 61.300 0.181 0.000 1.267 122 I CB 1.544 39.657 38.000 0.188 0.000 1.386 122 I HN 0.509 nan 8.210 nan 0.000 0.476 123 K N 6.769 127.295 120.400 0.210 0.000 2.449 123 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 123 K C -1.597 175.079 176.600 0.127 0.000 0.989 123 K CA -0.542 55.837 56.287 0.153 0.000 0.916 123 K CB 1.670 34.278 32.500 0.180 0.000 1.136 123 K HN 0.459 nan 8.250 nan 0.000 0.439 124 V N 4.506 124.469 119.914 0.081 0.000 2.370 124 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 124 V C -1.038 175.078 176.094 0.038 0.000 1.029 124 V CA -0.136 62.196 62.300 0.053 0.000 0.870 124 V CB 1.221 33.067 31.823 0.038 0.000 0.984 124 V HN 0.860 nan 8.190 nan 0.000 0.451 125 D N 3.839 124.258 120.400 0.032 0.000 2.621 125 D HA 0.440 5.080 4.640 -0.000 0.000 0.255 125 D C -0.634 175.672 176.300 0.012 0.000 1.122 125 D CA -0.441 53.573 54.000 0.023 0.000 1.096 125 D CB 1.243 42.061 40.800 0.029 0.000 1.282 125 D HN 0.719 nan 8.370 nan 0.000 0.619 126 E N 0.204 120.410 120.200 0.009 0.000 2.242 126 E HA 0.184 4.534 4.350 -0.000 0.000 0.275 126 E C -0.566 176.036 176.600 0.002 0.000 1.002 126 E CA -0.465 55.937 56.400 0.003 0.000 0.841 126 E CB 1.072 30.773 29.700 0.002 0.000 1.109 126 E HN 0.295 nan 8.360 nan 0.000 0.394 127 N N 2.309 121.008 118.700 -0.002 0.000 2.497 127 N HA -0.013 4.727 4.740 -0.000 0.000 0.268 127 N C 1.192 176.701 175.510 -0.001 0.000 1.171 127 N CA -0.257 52.792 53.050 -0.002 0.000 0.948 127 N CB 0.961 39.444 38.487 -0.007 0.000 1.069 127 N HN 0.362 nan 8.380 nan 0.000 0.460 128 V N 1.662 121.577 119.914 0.001 0.000 2.788 128 V HA -0.026 4.094 4.120 -0.000 0.000 0.251 128 V C 1.275 177.369 176.094 0.000 0.000 1.068 128 V CA 0.901 63.202 62.300 0.001 0.000 1.090 128 V CB -0.057 31.768 31.823 0.003 0.000 0.710 128 V HN 0.481 nan 8.190 nan 0.000 0.467 129 V N 1.425 121.339 119.914 -0.001 0.000 3.499 129 V HA 0.370 4.490 4.120 -0.000 0.000 0.308 129 V C 0.174 176.266 176.094 -0.003 0.000 1.319 129 V CA 0.934 63.233 62.300 -0.001 0.000 1.194 129 V CB -1.093 30.729 31.823 -0.002 0.000 1.072 129 V HN 0.747 nan 8.190 nan 0.000 0.426 130 D N -1.075 119.323 120.400 -0.003 0.000 2.676 130 D HA -0.034 4.606 4.640 -0.000 0.000 0.170 130 D C 0.851 177.148 176.300 -0.005 0.000 1.202 130 D CA 0.213 54.210 54.000 -0.004 0.000 1.364 130 D CB 0.443 41.240 40.800 -0.006 0.000 1.411 130 D HN -0.110 nan 8.370 nan 0.000 0.664 131 S N 0.980 116.678 115.700 -0.003 0.000 2.488 131 S HA -0.176 4.294 4.470 -0.000 0.000 0.246 131 S C 1.783 176.381 174.600 -0.005 0.000 0.992 131 S CA 2.015 60.213 58.200 -0.003 0.000 0.963 131 S CB 0.023 63.222 63.200 -0.002 0.000 0.754 131 S HN 0.525 nan 8.310 nan 0.000 0.519 132 S N -0.489 115.207 115.700 -0.006 0.000 2.527 132 S HA 0.204 4.674 4.470 -0.000 0.000 0.222 132 S C 0.575 175.168 174.600 -0.011 0.000 0.985 132 S CA -0.125 58.070 58.200 -0.008 0.000 0.921 132 S CB 0.021 63.216 63.200 -0.008 0.000 0.772 132 S HN 0.431 nan 8.310 nan 0.000 0.529 133 K N 0.390 120.783 120.400 -0.012 0.000 2.258 133 K HA 0.632 4.952 4.320 -0.000 0.000 0.236 133 K C -1.150 175.441 176.600 -0.016 0.000 1.008 133 K CA -0.910 55.367 56.287 -0.017 0.000 0.869 133 K CB 0.979 33.468 32.500 -0.018 0.000 1.171 133 K HN -0.055 nan 8.250 nan 0.000 0.447 134 K N 0.488 120.875 120.400 -0.022 0.000 2.281 134 K HA 0.294 4.614 4.320 -0.000 0.000 0.242 134 K C -1.324 175.264 176.600 -0.021 0.000 0.971 134 K CA -0.701 55.575 56.287 -0.019 0.000 0.834 134 K CB 1.127 33.613 32.500 -0.023 0.000 1.181 134 K HN 0.302 nan 8.250 nan 0.000 0.435 135 D N 1.312 121.707 120.400 -0.008 0.000 2.505 135 D HA 0.163 4.803 4.640 -0.000 0.000 0.242 135 D C -0.965 175.337 176.300 0.003 0.000 1.136 135 D CA -0.241 53.756 54.000 -0.005 0.000 0.954 135 D CB 0.567 41.371 40.800 0.007 0.000 1.002 135 D HN 0.090 nan 8.370 nan 0.000 0.512 136 V N 2.561 122.465 119.914 -0.017 0.000 2.405 136 V HA 0.283 4.402 4.120 -0.000 0.000 0.264 136 V C 0.928 177.030 176.094 0.014 0.000 1.048 136 V CA -0.205 62.094 62.300 -0.002 0.000 0.966 136 V CB 0.679 32.462 31.823 -0.067 0.000 1.015 136 V HN 0.494 nan 8.190 nan 0.000 0.477 137 T N 1.598 116.177 114.554 0.041 0.000 2.912 137 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 137 T C -0.287 174.406 174.700 -0.012 0.000 1.030 137 T CA -0.580 61.498 62.100 -0.037 0.000 1.020 137 T CB 1.978 70.761 68.868 -0.141 0.000 1.056 137 T HN 0.484 nan 8.240 nan 0.000 0.480 138 T N 2.943 117.427 114.554 -0.117 0.000 2.823 138 T HA 0.585 4.935 4.350 -0.000 0.000 0.279 138 T C -1.356 173.184 174.700 -0.266 0.000 0.998 138 T CA -0.331 61.737 62.100 -0.053 0.000 0.994 138 T CB 0.515 69.395 68.868 0.019 0.000 0.960 138 T HN 0.599 nan 8.240 nan 0.000 0.448 139 Y N 1.464 121.705 120.300 -0.098 0.000 2.509 139 Y HA 0.714 5.264 4.550 -0.000 0.000 0.341 139 Y C -0.304 175.472 175.900 -0.206 0.000 1.038 139 Y CA -1.513 56.502 58.100 -0.142 0.000 1.089 139 Y CB 1.517 39.924 38.460 -0.088 0.000 1.241 139 Y HN 0.406 nan 8.280 nan 0.000 0.468 140 L N 3.324 124.503 121.223 -0.074 0.000 2.492 140 L HA 0.461 4.801 4.340 -0.000 0.000 0.258 140 L C -0.841 175.979 176.870 -0.083 0.000 1.028 140 L CA -0.426 54.314 54.840 -0.167 0.000 0.900 140 L CB 0.051 41.890 42.059 -0.366 0.000 1.191 140 L HN 0.852 nan 8.230 nan 0.000 0.459 141 N N 2.901 121.575 118.700 -0.044 0.000 2.862 141 N HA -0.168 4.572 4.740 -0.000 0.000 0.246 141 N C -0.161 175.346 175.510 -0.004 0.000 1.111 141 N CA 0.540 53.572 53.050 -0.030 0.000 0.688 141 N CB -0.471 37.995 38.487 -0.034 0.000 1.018 141 N HN 0.687 nan 8.380 nan 0.000 0.556 142 E N -2.084 118.123 120.200 0.011 0.000 3.628 142 E HA -0.171 4.179 4.350 -0.000 0.000 0.309 142 E C -0.800 175.897 176.600 0.162 0.000 0.839 142 E CA 1.260 57.667 56.400 0.012 0.000 1.123 142 E CB -0.890 28.790 29.700 -0.034 0.000 1.568 142 E HN 0.441 nan 8.360 nan 0.000 0.440 143 V N -0.523 119.504 119.914 0.189 0.000 2.483 143 V HA 0.790 4.910 4.120 -0.000 0.000 0.297 143 V C -0.074 176.027 176.094 0.011 0.000 1.027 143 V CA -0.282 62.093 62.300 0.125 0.000 0.855 143 V CB 1.532 33.366 31.823 0.018 0.000 0.995 143 V HN 0.333 nan 8.190 nan 0.000 0.424 144 A N 4.806 127.537 122.820 -0.148 0.000 2.531 144 A HA 0.464 4.784 4.320 -0.000 0.000 0.236 144 A C 0.814 178.219 177.584 -0.298 0.000 1.062 144 A CA 0.676 52.414 52.037 -0.499 0.000 0.760 144 A CB 0.713 19.424 19.000 -0.481 0.000 0.995 144 A HN 2.025 nan 8.150 nan 0.000 0.501 145 V N -1.666 118.047 119.914 -0.335 0.000 3.392 145 V HA 0.426 4.546 4.120 -0.000 0.000 0.285 145 V C -0.275 175.764 176.094 -0.091 0.000 1.582 145 V CA 0.665 62.815 62.300 -0.249 0.000 1.034 145 V CB -0.234 31.222 31.823 -0.610 0.000 0.846 145 V HN 0.869 nan 8.190 nan 0.000 0.431 146 D N 0.501 120.833 120.400 -0.114 0.000 2.726 146 D HA 0.369 5.009 4.640 -0.000 0.000 0.203 146 D C -1.181 175.094 176.300 -0.042 0.000 1.297 146 D CA -0.113 53.885 54.000 -0.002 0.000 0.863 146 D CB 1.840 42.713 40.800 0.121 0.000 1.669 146 D HN 0.315 nan 8.370 nan 0.000 0.561 147 K N 2.966 123.347 120.400 -0.032 0.000 2.426 147 K HA 0.535 4.855 4.320 -0.000 0.000 0.254 147 K C -1.188 175.403 176.600 -0.016 0.000 0.936 147 K CA -0.559 55.703 56.287 -0.040 0.000 0.801 147 K CB 1.384 33.846 32.500 -0.063 0.000 1.139 147 K HN 0.428 nan 8.250 nan 0.000 0.424 148 Q N 2.483 122.270 119.800 -0.022 0.000 2.330 148 Q HA 0.344 4.684 4.340 -0.000 0.000 0.269 148 Q C -1.170 174.801 176.000 -0.047 0.000 1.022 148 Q CA -0.986 54.796 55.803 -0.036 0.000 0.796 148 Q CB 2.719 31.419 28.738 -0.063 0.000 1.271 148 Q HN 0.304 nan 8.270 nan 0.000 0.450 149 V N 4.026 123.918 119.914 -0.037 0.000 2.247 149 V HA 0.241 4.361 4.120 -0.000 0.000 0.262 149 V C -0.012 176.057 176.094 -0.042 0.000 1.096 149 V CA -0.437 61.843 62.300 -0.034 0.000 0.895 149 V CB 0.425 32.235 31.823 -0.022 0.000 1.141 149 V HN 0.556 nan 8.190 nan 0.000 0.478 150 V N 1.831 121.710 119.914 -0.058 0.000 3.019 150 V HA 0.956 5.076 4.120 -0.000 0.000 0.317 150 V C 0.883 176.946 176.094 -0.051 0.000 1.094 150 V CA 0.237 62.500 62.300 -0.062 0.000 1.000 150 V CB 1.845 33.611 31.823 -0.096 0.000 1.060 150 V HN 0.513 nan 8.190 nan 0.000 0.443 151 G N 0.317 109.091 108.800 -0.044 0.000 2.559 151 G HA2 0.259 4.219 3.960 -0.000 0.000 0.209 151 G HA3 0.259 4.219 3.960 -0.000 0.000 0.209 151 G C 0.629 175.507 174.900 -0.036 0.000 1.151 151 G CA 0.890 45.970 45.100 -0.034 0.000 0.824 151 G HN 0.961 nan 8.290 nan 0.000 0.543 152 T N -1.040 113.489 114.554 -0.042 0.000 2.942 152 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 152 T C 1.550 176.213 174.700 -0.062 0.000 1.044 152 T CA 0.366 62.442 62.100 -0.041 0.000 1.023 152 T CB 1.635 70.485 68.868 -0.029 0.000 1.123 152 T HN 0.204 nan 8.240 nan 0.000 0.512 153 A N 1.919 124.708 122.820 -0.053 0.000 1.978 153 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 153 A C 2.466 180.008 177.584 -0.071 0.000 1.170 153 A CA 2.277 54.273 52.037 -0.068 0.000 0.636 153 A CB -1.038 17.946 19.000 -0.027 0.000 0.810 153 A HN 0.782 nan 8.150 nan 0.000 0.448 154 S N -0.176 115.498 115.700 -0.042 0.000 2.383 154 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 154 S C 1.532 176.106 174.600 -0.045 0.000 1.026 154 S CA 1.274 59.456 58.200 -0.029 0.000 0.981 154 S CB -0.290 62.901 63.200 -0.015 0.000 0.818 154 S HN 0.731 nan 8.310 nan 0.000 0.472 155 E N 0.646 120.809 120.200 -0.062 0.000 2.510 155 E HA -0.006 4.343 4.350 -0.000 0.000 0.202 155 E C -0.350 176.189 176.600 -0.102 0.000 1.072 155 E CA 0.181 56.542 56.400 -0.065 0.000 0.883 155 E CB -0.240 29.423 29.700 -0.061 0.000 0.818 155 E HN 0.460 nan 8.360 nan 0.000 0.548 156 L N 2.081 123.206 121.223 -0.164 0.000 2.315 156 L HA 0.233 4.573 4.340 -0.000 0.000 0.283 156 L C -0.008 176.812 176.870 -0.083 0.000 1.089 156 L CA -0.178 54.484 54.840 -0.296 0.000 0.833 156 L CB 0.529 42.155 42.059 -0.721 0.000 1.170 156 L HN -0.036 nan 8.230 nan 0.000 0.442 157 I N 2.781 123.349 120.570 -0.003 0.000 2.336 157 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 157 I C -0.073 176.181 176.117 0.228 0.000 0.991 157 I CA -0.922 60.435 61.300 0.097 0.000 1.227 157 I CB 1.260 39.292 38.000 0.054 0.000 1.366 157 I HN 0.462 nan 8.210 nan 0.000 0.466 158 D N 4.386 124.920 120.400 0.223 0.000 2.506 158 D HA 0.115 4.755 4.640 -0.000 0.000 0.234 158 D C 0.236 176.608 176.300 0.119 0.000 1.143 158 D CA 0.478 54.586 54.000 0.179 0.000 0.871 158 D CB 0.688 41.521 40.800 0.055 0.000 1.190 158 D HN 0.627 nan 8.370 nan 0.000 0.459 159 S N 0.586 116.343 115.700 0.096 0.000 2.798 159 S HA 0.337 4.807 4.470 -0.000 0.000 0.312 159 S C 0.471 175.054 174.600 -0.028 0.000 1.122 159 S CA -0.973 57.276 58.200 0.082 0.000 0.949 159 S CB 0.905 64.221 63.200 0.193 0.000 1.235 159 S HN 0.405 nan 8.310 nan 0.000 0.552 160 N N -0.484 118.161 118.700 -0.093 0.000 2.501 160 N HA 0.153 4.893 4.740 -0.000 0.000 0.195 160 N C -0.422 174.802 175.510 -0.477 0.000 1.213 160 N CA 0.433 53.299 53.050 -0.307 0.000 0.864 160 N CB -0.130 38.142 38.487 -0.358 0.000 0.999 160 N HN 0.508 nan 8.380 nan 0.000 0.454 161 Y N -1.169 119.208 120.300 0.129 0.000 2.640 161 Y HA 0.181 4.731 4.550 -0.000 0.000 0.274 161 Y C 0.607 176.558 175.900 0.085 0.000 1.164 161 Y CA -0.460 57.765 58.100 0.208 0.000 1.189 161 Y CB 0.521 39.038 38.460 0.094 0.000 1.333 161 Y HN -0.158 nan 8.280 nan 0.000 0.494 162 V N -2.848 117.097 119.914 0.051 0.000 3.158 162 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 162 V C -0.473 175.407 176.094 -0.357 0.000 1.181 162 V CA -1.102 61.072 62.300 -0.210 0.000 1.054 162 V CB 1.971 33.524 31.823 -0.450 0.000 1.085 162 V HN -0.129 nan 8.190 nan 0.000 0.446 163 S N 1.011 116.422 115.700 -0.481 0.000 2.775 163 S HA 0.680 5.150 4.470 -0.000 0.000 0.277 163 S C -1.060 173.327 174.600 -0.355 0.000 1.156 163 S CA -0.249 57.752 58.200 -0.333 0.000 1.081 163 S CB 0.564 63.660 63.200 -0.174 0.000 1.054 163 S HN 0.552 nan 8.310 nan 0.000 0.482 164 F N 2.275 122.231 119.950 0.010 0.000 2.412 164 F HA 0.416 4.943 4.527 -0.000 0.000 0.348 164 F C 0.975 176.779 175.800 0.005 0.000 1.102 164 F CA -0.490 57.517 58.000 0.012 0.000 1.196 164 F CB 0.692 39.700 39.000 0.014 0.000 1.144 164 F HN 0.208 nan 8.300 nan 0.000 0.541 165 K N 1.849 122.347 120.400 0.163 0.000 2.414 165 K HA 0.166 4.486 4.320 -0.000 0.000 0.251 165 K C -0.208 176.444 176.600 0.087 0.000 1.037 165 K CA -0.417 55.926 56.287 0.094 0.000 0.980 165 K CB 1.278 33.808 32.500 0.050 0.000 1.280 165 K HN 0.647 nan 8.250 nan 0.000 0.451 166 T N 1.498 116.098 114.554 0.078 0.000 2.799 166 T HA 0.059 4.409 4.350 -0.000 0.000 0.296 166 T C 0.190 174.912 174.700 0.035 0.000 0.947 166 T CA 0.384 62.515 62.100 0.052 0.000 1.141 166 T CB 0.570 69.460 68.868 0.037 0.000 0.891 166 T HN 0.490 nan 8.240 nan 0.000 0.533 167 T N 2.740 117.312 114.554 0.030 0.000 2.768 167 T HA 0.446 4.796 4.350 -0.000 0.000 0.268 167 T C 1.611 176.320 174.700 0.016 0.000 0.969 167 T CA -0.282 61.831 62.100 0.022 0.000 1.008 167 T CB 0.983 69.864 68.868 0.022 0.000 1.371 167 T HN 0.595 nan 8.240 nan 0.000 0.587 168 S N 0.660 116.367 115.700 0.013 0.000 2.338 168 S HA -0.050 4.420 4.470 -0.000 0.000 0.218 168 S C 1.837 176.443 174.600 0.009 0.000 1.032 168 S CA 1.764 59.970 58.200 0.010 0.000 0.999 168 S CB -0.697 62.508 63.200 0.008 0.000 0.905 168 S HN 0.948 nan 8.310 nan 0.000 0.439 169 T N 0.902 115.463 114.554 0.011 0.000 3.509 169 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 169 T C 0.218 174.925 174.700 0.012 0.000 1.076 169 T CA -0.182 61.924 62.100 0.010 0.000 0.966 169 T CB -0.542 68.332 68.868 0.010 0.000 1.046 169 T HN -0.016 nan 8.240 nan 0.000 0.591 170 S N 2.630 118.338 115.700 0.012 0.000 2.465 170 S HA 0.230 4.700 4.470 -0.000 0.000 0.280 170 S C 0.045 174.649 174.600 0.007 0.000 1.232 170 S CA -0.316 57.892 58.200 0.013 0.000 1.066 170 S CB 0.295 63.504 63.200 0.014 0.000 0.929 170 S HN 0.463 nan 8.310 nan 0.000 0.494 171 E N 2.648 122.854 120.200 0.009 0.000 2.265 171 E HA 0.186 4.536 4.350 -0.000 0.000 0.262 171 E C -1.002 175.600 176.600 0.005 0.000 0.889 171 E CA -0.394 56.008 56.400 0.004 0.000 0.789 171 E CB 1.657 31.361 29.700 0.005 0.000 1.221 171 E HN 0.510 nan 8.360 nan 0.000 0.414 172 L N 3.689 124.910 121.223 -0.003 0.000 2.462 172 L HA 0.087 4.427 4.340 -0.000 0.000 0.283 172 L C -0.037 176.833 176.870 0.000 0.000 1.166 172 L CA -0.037 54.801 54.840 -0.004 0.000 0.964 172 L CB 0.139 42.185 42.059 -0.022 0.000 1.294 172 L HN 0.283 nan 8.230 nan 0.000 0.449 173 Q N 1.921 121.726 119.800 0.008 0.000 2.259 173 Q HA 0.184 4.524 4.340 -0.000 0.000 0.246 173 Q C -0.349 175.658 176.000 0.012 0.000 0.920 173 Q CA -0.402 55.406 55.803 0.009 0.000 0.895 173 Q CB 1.455 30.199 28.738 0.011 0.000 1.220 173 Q HN 0.506 nan 8.270 nan 0.000 0.439 174 Q N 0.433 120.239 119.800 0.010 0.000 2.330 174 Q HA 0.342 4.682 4.340 -0.000 0.000 0.279 174 Q C -0.861 175.149 176.000 0.017 0.000 1.024 174 Q CA 0.145 55.956 55.803 0.013 0.000 0.900 174 Q CB 1.038 29.782 28.738 0.010 0.000 1.221 174 Q HN 0.338 nan 8.270 nan 0.000 0.396 175 S N 1.583 117.296 115.700 0.023 0.000 2.538 175 S HA 0.409 4.879 4.470 -0.000 0.000 0.288 175 S C 0.378 174.990 174.600 0.020 0.000 1.108 175 S CA -0.175 58.038 58.200 0.022 0.000 0.971 175 S CB 1.167 64.386 63.200 0.032 0.000 1.041 175 S HN 0.831 nan 8.310 nan 0.000 0.483 176 S N 2.905 118.610 115.700 0.008 0.000 2.423 176 S HA 0.324 4.794 4.470 -0.000 0.000 0.231 176 S C 1.006 175.598 174.600 -0.013 0.000 1.014 176 S CA 0.455 58.653 58.200 -0.003 0.000 0.965 176 S CB -0.285 62.908 63.200 -0.011 0.000 0.785 176 S HN 1.740 nan 8.310 nan 0.000 0.495 177 G N 0.513 109.310 108.800 -0.005 0.000 2.348 177 G HA2 0.295 4.255 3.960 -0.000 0.000 0.196 177 G HA3 0.295 4.255 3.960 -0.000 0.000 0.196 177 G C -0.736 174.161 174.900 -0.006 0.000 2.862 177 G CA -0.353 44.738 45.100 -0.015 0.000 0.802 177 G HN 0.362 nan 8.290 nan 0.000 0.500 178 T N 0.627 115.192 114.554 0.019 0.000 2.749 178 T HA 0.659 5.009 4.350 -0.000 0.000 0.287 178 T C 0.574 175.288 174.700 0.023 0.000 0.970 178 T CA 0.374 62.486 62.100 0.020 0.000 0.980 178 T CB 1.199 70.086 68.868 0.033 0.000 0.924 178 T HN 0.938 nan 8.240 nan 0.000 0.456 179 T N 5.135 119.694 114.554 0.009 0.000 2.907 179 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 179 T C -0.000 174.707 174.700 0.013 0.000 1.004 179 T CA -0.821 61.284 62.100 0.008 0.000 1.063 179 T CB 0.268 69.131 68.868 -0.008 0.000 0.992 179 T HN 0.448 nan 8.240 nan 0.000 0.483 180 L N 4.145 125.377 121.223 0.016 0.000 2.453 180 L HA 0.711 5.051 4.340 -0.000 0.000 0.261 180 L C 0.337 177.217 176.870 0.016 0.000 1.179 180 L CA 0.134 54.985 54.840 0.019 0.000 0.813 180 L CB 1.049 43.123 42.059 0.025 0.000 1.110 180 L HN 0.533 nan 8.230 nan 0.000 0.466 181 V N -0.524 119.401 119.914 0.019 0.000 3.204 181 V HA 0.727 4.847 4.120 -0.000 0.000 0.298 181 V C 0.225 176.331 176.094 0.021 0.000 1.328 181 V CA 0.334 62.644 62.300 0.017 0.000 1.035 181 V CB 1.931 33.761 31.823 0.011 0.000 1.095 181 V HN 0.847 nan 8.190 nan 0.000 0.442 182 G N 2.925 111.737 108.800 0.020 0.000 2.184 182 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.206 182 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.206 182 G C 0.615 175.532 174.900 0.028 0.000 0.995 182 G CA 0.124 45.236 45.100 0.020 0.000 0.651 182 G HN 1.926 nan 8.290 nan 0.000 0.511 183 G N 0.485 109.308 108.800 0.038 0.000 2.406 183 G HA2 0.667 4.627 3.960 -0.000 0.000 0.251 183 G HA3 0.667 4.627 3.960 -0.000 0.000 0.251 183 G C 0.257 175.182 174.900 0.041 0.000 1.271 183 G CA 1.259 46.392 45.100 0.055 0.000 0.859 183 G HN 1.596 nan 8.290 nan 0.000 0.540 184 T N -0.760 113.817 114.554 0.039 0.000 2.885 184 T HA 0.554 4.904 4.350 -0.000 0.000 0.322 184 T C -1.764 172.946 174.700 0.017 0.000 1.387 184 T CA -1.091 61.023 62.100 0.022 0.000 1.041 184 T CB 2.509 71.384 68.868 0.012 0.000 1.287 184 T HN 0.455 nan 8.240 nan 0.000 0.491 185 D N 2.075 122.477 120.400 0.003 0.000 2.492 185 D HA 0.240 4.880 4.640 -0.000 0.000 0.248 185 D C -0.103 176.184 176.300 -0.023 0.000 1.101 185 D CA -0.648 53.344 54.000 -0.013 0.000 0.840 185 D CB 1.679 42.465 40.800 -0.024 0.000 1.209 185 D HN 0.800 nan 8.370 nan 0.000 0.524 186 Q N 1.280 121.063 119.800 -0.028 0.000 2.332 186 Q HA 0.296 4.636 4.340 -0.000 0.000 0.263 186 Q C -2.270 173.709 176.000 -0.035 0.000 0.979 186 Q CA -1.445 54.342 55.803 -0.027 0.000 0.885 186 Q CB 0.523 29.247 28.738 -0.024 0.000 1.218 186 Q HN 0.204 nan 8.270 nan 0.000 0.405 187 P HA -0.079 nan 4.420 nan 0.000 0.269 187 P C -0.259 177.023 177.300 -0.030 0.000 1.211 187 P CA -0.166 62.916 63.100 -0.029 0.000 0.781 187 P CB 0.435 32.124 31.700 -0.018 0.000 0.877 188 V N 1.487 121.383 119.914 -0.031 0.000 2.521 188 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 188 V C 1.318 177.428 176.094 0.027 0.000 1.034 188 V CA 0.236 62.521 62.300 -0.025 0.000 1.045 188 V CB 0.132 31.938 31.823 -0.028 0.000 0.974 188 V HN 0.757 nan 8.190 nan 0.000 0.480 189 T N 2.627 117.201 114.554 0.033 0.000 2.902 189 T HA 0.233 4.583 4.350 -0.000 0.000 0.283 189 T C 1.093 175.873 174.700 0.134 0.000 1.009 189 T CA -0.420 61.716 62.100 0.060 0.000 1.051 189 T CB 0.679 69.570 68.868 0.037 0.000 0.999 189 T HN 0.738 nan 8.240 nan 0.000 0.474 190 N N 1.903 120.678 118.700 0.124 0.000 2.348 190 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 190 N C 1.675 177.301 175.510 0.194 0.000 1.019 190 N CA 0.541 53.690 53.050 0.166 0.000 0.880 190 N CB -0.162 38.365 38.487 0.067 0.000 0.965 190 N HN 0.545 nan 8.380 nan 0.000 0.437 191 L N 0.859 122.161 121.223 0.131 0.000 2.093 191 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 191 L C 1.603 178.553 176.870 0.134 0.000 1.085 191 L CA 1.164 56.073 54.840 0.115 0.000 0.755 191 L CB -0.185 41.918 42.059 0.072 0.000 0.904 191 L HN 0.097 nan 8.230 nan 0.000 0.435 192 D N -1.062 119.406 120.400 0.114 0.000 2.123 192 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 192 D C 2.015 178.373 176.300 0.097 0.000 0.992 192 D CA 1.482 55.523 54.000 0.068 0.000 0.833 192 D CB -0.278 40.494 40.800 -0.047 0.000 0.954 192 D HN 0.333 nan 8.370 nan 0.000 0.455 193 Y N 0.983 121.351 120.300 0.114 0.000 2.333 193 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 193 Y C 2.615 178.682 175.900 0.277 0.000 1.144 193 Y CA 1.173 59.395 58.100 0.202 0.000 1.228 193 Y CB -0.390 38.146 38.460 0.126 0.000 0.985 193 Y HN -0.046 nan 8.280 nan 0.000 0.542 194 T N -0.905 113.834 114.554 0.310 0.000 2.770 194 T HA -0.169 4.181 4.350 -0.000 0.000 0.263 194 T C 1.854 176.604 174.700 0.083 0.000 1.039 194 T CA 1.101 63.310 62.100 0.183 0.000 1.142 194 T CB -0.167 68.783 68.868 0.138 0.000 0.868 194 T HN 0.189 nan 8.240 nan 0.000 0.435 195 Q N 0.284 120.140 119.800 0.094 0.000 2.226 195 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 195 Q C 1.922 177.862 176.000 -0.100 0.000 0.975 195 Q CA 1.088 56.922 55.803 0.051 0.000 0.866 195 Q CB -0.531 28.285 28.738 0.130 0.000 0.915 195 Q HN 0.685 nan 8.270 nan 0.000 0.440 196 F N 0.326 120.055 119.950 -0.368 0.000 2.102 196 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 196 F C 1.824 177.292 175.800 -0.552 0.000 1.105 196 F CA 0.959 58.394 58.000 -0.942 0.000 1.239 196 F CB -0.068 38.584 39.000 -0.580 0.000 0.991 196 F HN -0.010 nan 8.300 nan 0.000 0.474 197 L N 0.016 120.864 121.223 -0.625 0.000 2.191 197 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 197 L C 2.197 178.721 176.870 -0.577 0.000 1.103 197 L CA 0.568 54.828 54.840 -0.968 0.000 0.769 197 L CB -0.649 40.926 42.059 -0.807 0.000 0.908 197 L HN 0.147 nan 8.230 nan 0.000 0.438 198 V N -1.490 118.261 119.914 -0.272 0.000 2.407 198 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 198 V C 2.405 178.483 176.094 -0.027 0.000 1.041 198 V CA 1.729 63.984 62.300 -0.075 0.000 1.040 198 V CB -0.141 31.671 31.823 -0.019 0.000 0.671 198 V HN 0.329 nan 8.190 nan 0.000 0.455 199 S N 0.453 116.105 115.700 -0.081 0.000 2.453 199 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 199 S C 2.139 176.878 174.600 0.231 0.000 1.005 199 S CA 0.987 59.245 58.200 0.096 0.000 0.949 199 S CB -0.270 62.998 63.200 0.113 0.000 0.774 199 S HN 0.607 nan 8.310 nan 0.000 0.510 200 A N 1.763 124.602 122.820 0.033 0.000 2.070 200 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 200 A C 1.903 179.686 177.584 0.333 0.000 1.159 200 A CA 1.017 53.129 52.037 0.126 0.000 0.656 200 A CB -0.375 18.448 19.000 -0.293 0.000 0.800 200 A HN 0.538 nan 8.150 nan 0.000 0.453 201 E N -0.605 119.751 120.200 0.260 0.000 2.150 201 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 201 E C 1.540 178.224 176.600 0.140 0.000 0.985 201 E CA 0.781 57.322 56.400 0.235 0.000 0.814 201 E CB -0.195 29.616 29.700 0.184 0.000 0.752 201 E HN 0.580 nan 8.360 nan 0.000 0.466 202 G N 1.030 109.896 108.800 0.110 0.000 3.518 202 G HA2 0.017 3.977 3.960 -0.000 0.000 0.273 202 G HA3 0.017 3.977 3.960 -0.000 0.000 0.273 202 G C 0.020 174.874 174.900 -0.076 0.000 1.199 202 G CA -0.183 44.932 45.100 0.025 0.000 0.899 202 G HN -0.070 nan 8.290 nan 0.000 0.533 203 E N 0.004 120.186 120.200 -0.030 0.000 2.288 203 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 203 E C -1.247 175.368 176.600 0.025 0.000 0.885 203 E CA -0.729 55.606 56.400 -0.108 0.000 0.767 203 E CB 1.920 31.485 29.700 -0.225 0.000 1.220 203 E HN 0.331 nan 8.360 nan 0.000 0.427 204 Y N 2.569 122.800 120.300 -0.116 0.000 2.434 204 Y HA 0.335 4.885 4.550 -0.000 0.000 0.341 204 Y C -0.033 175.796 175.900 -0.119 0.000 0.965 204 Y CA -0.983 56.990 58.100 -0.212 0.000 1.205 204 Y CB 0.327 38.707 38.460 -0.134 0.000 1.121 204 Y HN 0.352 nan 8.280 nan 0.000 0.507 205 F N -0.954 119.041 119.950 0.075 0.000 2.643 205 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 205 F C -0.593 175.216 175.800 0.015 0.000 1.096 205 F CA -1.598 56.418 58.000 0.026 0.000 0.953 205 F CB 1.116 40.123 39.000 0.011 0.000 1.345 205 F HN 0.148 nan 8.300 nan 0.000 0.468 206 D N -0.312 120.243 120.400 0.259 0.000 2.259 206 D HA 0.160 4.800 4.640 -0.000 0.000 0.216 206 D C -0.091 176.368 176.300 0.264 0.000 0.961 206 D CA 1.282 55.368 54.000 0.142 0.000 0.878 206 D CB 0.352 41.192 40.800 0.067 0.000 1.009 206 D HN 0.589 nan 8.370 nan 0.000 0.490 207 T N 0.045 114.801 114.554 0.336 0.000 2.900 207 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 207 T C -0.972 173.860 174.700 0.220 0.000 1.044 207 T CA -0.617 61.642 62.100 0.267 0.000 0.995 207 T CB 2.294 71.230 68.868 0.113 0.000 1.072 207 T HN -0.053 nan 8.240 nan 0.000 0.473 208 I N 1.915 122.610 120.570 0.209 0.000 2.465 208 I HA 0.750 4.920 4.170 -0.000 0.000 0.291 208 I C -0.673 175.634 176.117 0.316 0.000 1.014 208 I CA -0.906 60.464 61.300 0.116 0.000 1.093 208 I CB 1.075 39.114 38.000 0.065 0.000 1.267 208 I HN 0.772 nan 8.210 nan 0.000 0.431 209 A N 6.642 129.626 122.820 0.273 0.000 2.312 209 A HA 0.557 4.877 4.320 -0.000 0.000 0.326 209 A C -1.246 176.482 177.584 0.241 0.000 1.172 209 A CA -0.346 51.825 52.037 0.223 0.000 0.821 209 A CB 0.549 19.625 19.000 0.127 0.000 1.166 209 A HN 0.741 nan 8.150 nan 0.000 0.493 210 F N 4.545 124.379 119.950 -0.194 0.000 2.550 210 F HA 0.368 4.895 4.527 -0.000 0.000 0.348 210 F C -1.796 173.884 175.800 -0.200 0.000 1.219 210 F CA -1.957 55.800 58.000 -0.406 0.000 1.203 210 F CB 2.079 40.223 39.000 -1.426 0.000 1.436 210 F HN 0.450 nan 8.300 nan 0.000 0.541 211 P HA -0.047 nan 4.420 nan 0.000 0.269 211 P C 0.229 177.440 177.300 -0.149 0.000 1.601 211 P CA 0.586 63.652 63.100 -0.056 0.000 0.831 211 P CB 0.185 31.890 31.700 0.009 0.000 1.688 212 V N 0.393 119.999 119.914 -0.515 0.000 2.715 212 V HA 0.101 4.220 4.120 -0.000 0.000 0.299 212 V C 0.769 176.596 176.094 -0.445 0.000 1.054 212 V CA -0.129 61.742 62.300 -0.715 0.000 1.077 212 V CB 1.004 32.179 31.823 -1.080 0.000 0.972 212 V HN 0.240 nan 8.190 nan 0.000 0.484 213 S N 4.264 119.641 115.700 -0.539 0.000 2.558 213 S HA 0.012 4.482 4.470 -0.000 0.000 0.288 213 S C 1.409 175.803 174.600 -0.344 0.000 1.318 213 S CA 0.470 58.293 58.200 -0.627 0.000 1.056 213 S CB 0.903 63.823 63.200 -0.466 0.000 0.853 213 S HN 0.968 nan 8.310 nan 0.000 0.505 214 S N 3.556 119.098 115.700 -0.263 0.000 2.528 214 S HA -0.075 4.395 4.470 -0.000 0.000 0.244 214 S C 1.890 176.439 174.600 -0.084 0.000 0.982 214 S CA 0.925 59.064 58.200 -0.101 0.000 0.953 214 S CB -0.284 62.896 63.200 -0.032 0.000 0.754 214 S HN 0.691 nan 8.310 nan 0.000 0.529 215 S N 1.591 117.218 115.700 -0.121 0.000 2.436 215 S HA -0.113 4.357 4.470 -0.000 0.000 0.215 215 S C 0.892 175.456 174.600 -0.061 0.000 1.047 215 S CA 0.672 58.821 58.200 -0.084 0.000 1.086 215 S CB -0.490 62.651 63.200 -0.099 0.000 1.072 215 S HN 0.530 nan 8.310 nan 0.000 0.411 216 D N 1.737 122.091 120.400 -0.077 0.000 2.368 216 D HA 0.033 4.673 4.640 -0.000 0.000 0.268 216 D C 0.833 177.126 176.300 -0.012 0.000 1.298 216 D CA 0.049 54.022 54.000 -0.044 0.000 0.938 216 D CB 0.840 41.606 40.800 -0.057 0.000 1.101 216 D HN -0.002 nan 8.370 nan 0.000 0.509 217 V N 4.713 124.633 119.914 0.009 0.000 2.591 217 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 217 V C 2.454 178.580 176.094 0.054 0.000 1.053 217 V CA 1.477 63.798 62.300 0.034 0.000 1.068 217 V CB -0.529 31.311 31.823 0.028 0.000 0.689 217 V HN 0.669 nan 8.190 nan 0.000 0.462 218 A N 0.336 123.183 122.820 0.045 0.000 1.873 218 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 218 A C 2.255 179.893 177.584 0.090 0.000 1.193 218 A CA 2.119 54.189 52.037 0.055 0.000 0.629 218 A CB -0.689 18.337 19.000 0.044 0.000 0.826 218 A HN 0.454 nan 8.150 nan 0.000 0.447 219 L N -0.635 120.654 121.223 0.110 0.000 1.978 219 L HA -0.302 4.038 4.340 -0.000 0.000 0.218 219 L C 2.718 179.751 176.870 0.273 0.000 1.075 219 L CA 2.271 57.235 54.840 0.206 0.000 0.767 219 L CB -0.494 41.679 42.059 0.189 0.000 0.890 219 L HN 0.425 nan 8.230 nan 0.000 0.434 220 K N -0.929 119.633 120.400 0.270 0.000 2.089 220 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 220 K C 1.935 178.656 176.600 0.201 0.000 1.048 220 K CA 2.083 58.538 56.287 0.282 0.000 0.926 220 K CB -0.427 32.196 32.500 0.205 0.000 0.714 220 K HN 0.419 nan 8.250 nan 0.000 0.448 221 T N 0.820 115.452 114.554 0.130 0.000 2.737 221 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 221 T C 2.154 176.887 174.700 0.055 0.000 1.038 221 T CA 1.749 63.897 62.100 0.079 0.000 1.144 221 T CB -0.318 68.582 68.868 0.052 0.000 0.866 221 T HN 0.403 nan 8.240 nan 0.000 0.434 222 S N 1.350 117.090 115.700 0.068 0.000 2.442 222 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 222 S C 1.791 176.410 174.600 0.031 0.000 1.007 222 S CA 0.638 58.868 58.200 0.050 0.000 0.965 222 S CB -0.794 62.452 63.200 0.075 0.000 0.773 222 S HN 0.453 nan 8.310 nan 0.000 0.504 223 F N 2.762 122.590 119.950 -0.204 0.000 2.098 223 F HA 0.092 4.619 4.527 -0.000 0.000 0.294 223 F C 2.192 177.930 175.800 -0.103 0.000 1.107 223 F CA 0.944 58.702 58.000 -0.403 0.000 1.234 223 F CB -0.707 37.693 39.000 -1.001 0.000 1.002 223 F HN 0.062 nan 8.300 nan 0.000 0.472 224 V N 0.025 119.844 119.914 -0.157 0.000 2.392 224 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 224 V C 2.474 178.440 176.094 -0.215 0.000 1.059 224 V CA 2.104 64.287 62.300 -0.194 0.000 1.051 224 V CB -1.138 30.673 31.823 -0.021 0.000 0.658 224 V HN 0.395 nan 8.190 nan 0.000 0.455 225 S N -0.182 115.434 115.700 -0.140 0.000 2.355 225 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 225 S C 1.770 176.287 174.600 -0.138 0.000 1.031 225 S CA 1.773 59.891 58.200 -0.137 0.000 0.993 225 S CB -0.522 62.639 63.200 -0.066 0.000 0.859 225 S HN 0.654 nan 8.310 nan 0.000 0.453 226 F N 2.874 122.685 119.950 -0.233 0.000 2.091 226 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 226 F C 2.018 177.682 175.800 -0.226 0.000 1.103 226 F CA 1.362 59.234 58.000 -0.214 0.000 1.228 226 F CB -0.446 38.415 39.000 -0.232 0.000 0.984 226 F HN -0.020 nan 8.300 nan 0.000 0.477 227 V N 0.704 120.342 119.914 -0.460 0.000 2.358 227 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 227 V C 2.371 178.313 176.094 -0.253 0.000 1.047 227 V CA 2.205 64.243 62.300 -0.438 0.000 1.035 227 V CB -0.837 30.824 31.823 -0.270 0.000 0.658 227 V HN 0.293 nan 8.190 nan 0.000 0.452 228 K N -0.087 120.158 120.400 -0.259 0.000 2.063 228 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 228 K C 1.370 177.828 176.600 -0.237 0.000 1.048 228 K CA 1.072 57.154 56.287 -0.342 0.000 0.928 228 K CB -0.142 32.023 32.500 -0.557 0.000 0.713 228 K HN 0.449 nan 8.250 nan 0.000 0.442 232 D N 1.365 121.741 120.400 -0.041 0.000 2.363 232 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 232 D C 0.942 177.190 176.300 -0.086 0.000 1.020 232 D CA 0.901 54.866 54.000 -0.059 0.000 0.892 232 D CB 0.628 41.404 40.800 -0.039 0.000 0.900 232 D HN 0.381 nan 8.370 nan 0.000 0.531 233 E N -0.359 119.781 120.200 -0.100 0.000 2.406 233 E HA -0.022 4.328 4.350 -0.000 0.000 0.204 233 E C 1.284 177.831 176.600 -0.087 0.000 0.820 233 E CA 0.035 56.379 56.400 -0.093 0.000 1.136 233 E CB 0.487 30.127 29.700 -0.100 0.000 1.129 233 E HN -0.155 nan 8.360 nan 0.000 0.530 234 Q N -0.389 119.349 119.800 -0.103 0.000 2.384 234 Q HA 0.185 4.525 4.340 -0.000 0.000 0.207 234 Q C 0.862 176.803 176.000 -0.098 0.000 0.904 234 Q CA 0.997 56.745 55.803 -0.092 0.000 0.933 234 Q CB 1.015 29.692 28.738 -0.101 0.000 1.077 234 Q HN 0.452 nan 8.270 nan 0.000 0.522 235 G N -0.741 107.995 108.800 -0.107 0.000 2.179 235 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 235 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 235 G C -0.210 174.616 174.900 -0.123 0.000 0.977 235 G CA 0.324 45.358 45.100 -0.110 0.000 0.641 235 G HN 0.203 nan 8.290 nan 0.000 0.533 236 V N 2.408 122.237 119.914 -0.141 0.000 2.339 236 V HA 0.318 4.438 4.120 -0.000 0.000 0.261 236 V C 0.403 176.407 176.094 -0.151 0.000 1.058 236 V CA -0.805 61.393 62.300 -0.171 0.000 0.897 236 V CB 1.275 32.974 31.823 -0.206 0.000 1.052 236 V HN 0.200 nan 8.190 nan 0.000 0.480 237 K N 6.678 127.007 120.400 -0.118 0.000 2.083 237 K HA 0.318 4.638 4.320 -0.000 0.000 0.246 237 K C -0.079 176.473 176.600 -0.081 0.000 1.160 237 K CA 0.240 56.481 56.287 -0.076 0.000 1.060 237 K CB 0.085 32.569 32.500 -0.026 0.000 1.417 237 K HN 0.797 nan 8.250 nan 0.000 0.329 238 I N -2.030 118.496 120.570 -0.074 0.000 2.947 238 I HA 0.480 4.650 4.170 -0.000 0.000 0.314 238 I C -0.021 176.116 176.117 0.035 0.000 1.028 238 I CA -1.120 60.175 61.300 -0.008 0.000 1.077 238 I CB 1.458 39.483 38.000 0.043 0.000 1.274 238 I HN -0.114 nan 8.210 nan 0.000 0.485 239 K N 1.673 122.134 120.400 0.100 0.000 2.207 239 K HA 0.625 4.945 4.320 -0.000 0.000 0.255 239 K C -0.497 176.200 176.600 0.161 0.000 0.941 239 K CA -0.547 55.786 56.287 0.077 0.000 0.825 239 K CB 2.089 34.616 32.500 0.045 0.000 1.119 239 K HN 1.006 nan 8.250 nan 0.000 0.430 240 G N 0.290 109.180 108.800 0.151 0.000 2.448 240 G HA2 0.581 4.541 3.960 -0.000 0.000 0.324 240 G HA3 0.581 4.541 3.960 -0.000 0.000 0.324 240 G C -1.229 173.878 174.900 0.345 0.000 1.203 240 G CA -0.476 44.817 45.100 0.321 0.000 0.954 240 G HN 0.233 nan 8.290 nan 0.000 0.480 241 V N 1.546 121.723 119.914 0.437 0.000 2.482 241 V HA 0.606 4.726 4.120 -0.000 0.000 0.295 241 V C -0.062 176.185 176.094 0.256 0.000 1.026 241 V CA -0.663 61.788 62.300 0.251 0.000 0.856 241 V CB 1.015 32.900 31.823 0.103 0.000 1.001 241 V HN 0.850 nan 8.190 nan 0.000 0.424 242 V N 1.494 121.562 119.914 0.258 0.000 3.040 242 V HA 1.022 5.142 4.120 -0.000 0.000 0.312 242 V C 0.122 176.321 176.094 0.174 0.000 1.115 242 V CA -1.127 61.299 62.300 0.209 0.000 0.998 242 V CB 1.938 33.934 31.823 0.289 0.000 1.042 242 V HN 0.973 nan 8.190 nan 0.000 0.433 243 A N 2.444 125.355 122.820 0.152 0.000 2.301 243 A HA 0.724 5.044 4.320 -0.000 0.000 0.312 243 A C 0.378 178.040 177.584 0.131 0.000 1.182 243 A CA -0.376 51.748 52.037 0.144 0.000 0.826 243 A CB -0.279 18.813 19.000 0.154 0.000 1.134 243 A HN 1.225 nan 8.150 nan 0.000 0.501 247 A N 1.062 123.951 122.820 0.115 0.000 2.209 247 A HA 0.042 4.362 4.320 -0.000 0.000 0.212 247 A C 1.085 178.742 177.584 0.122 0.000 1.158 247 A CA 1.096 53.203 52.037 0.115 0.000 0.742 247 A CB -0.422 18.672 19.000 0.156 0.000 0.790 247 A HN 0.620 nan 8.150 nan 0.000 0.472 248 D N -2.596 117.870 120.400 0.110 0.000 2.692 248 D HA -0.241 4.399 4.640 -0.000 0.000 0.233 248 D C -0.692 175.714 176.300 0.176 0.000 1.172 248 D CA 0.965 55.021 54.000 0.094 0.000 0.636 248 D CB -1.534 39.287 40.800 0.035 0.000 1.028 248 D HN 0.524 nan 8.370 nan 0.000 0.419 249 Y N 0.100 120.418 120.300 0.031 0.000 2.421 249 Y HA 0.297 4.847 4.550 0.000 0.000 0.339 249 Y C 0.716 176.647 175.900 0.052 0.000 0.996 249 Y CA -1.214 56.898 58.100 0.020 0.000 1.046 249 Y CB 1.285 39.739 38.460 -0.010 0.000 1.226 249 Y HN -0.035 nan 8.280 nan 0.000 0.445 250 E N 2.303 122.302 120.200 -0.335 0.000 2.515 250 E HA 0.007 4.357 4.350 -0.000 0.000 0.201 250 E C 0.720 177.051 176.600 -0.448 0.000 1.071 250 E CA 0.985 57.226 56.400 -0.265 0.000 0.880 250 E CB -0.176 29.465 29.700 -0.098 0.000 0.828 250 E HN 0.869 nan 8.360 nan 0.000 0.540 251 G N 0.470 108.693 108.800 -0.962 0.000 3.126 251 G HA2 0.288 4.248 3.960 -0.000 0.000 0.224 251 G HA3 0.288 4.248 3.960 -0.000 0.000 0.224 251 G C 0.162 174.954 174.900 -0.180 0.000 1.142 251 G CA -0.269 44.472 45.100 -0.599 0.000 0.759 251 G HN 0.107 nan 8.290 nan 0.000 0.550 252 I N 1.227 121.753 120.570 -0.073 0.000 2.509 252 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 252 I C -0.789 175.381 176.117 0.088 0.000 1.020 252 I CA -1.297 60.053 61.300 0.084 0.000 1.088 252 I CB 2.406 40.514 38.000 0.180 0.000 1.267 252 I HN -0.161 nan 8.210 nan 0.000 0.430 253 I N 4.832 125.461 120.570 0.098 0.000 2.336 253 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 253 I C 0.179 176.369 176.117 0.121 0.000 0.991 253 I CA -0.336 61.006 61.300 0.070 0.000 1.227 253 I CB 1.086 39.030 38.000 -0.092 0.000 1.366 253 I HN 0.609 nan 8.210 nan 0.000 0.466 254 N N 6.186 124.987 118.700 0.168 0.000 2.678 254 N HA 0.262 5.002 4.740 -0.000 0.000 0.231 254 N C -0.794 174.846 175.510 0.218 0.000 1.038 254 N CA -0.420 52.738 53.050 0.180 0.000 0.932 254 N CB 0.939 39.525 38.487 0.165 0.000 1.176 254 N HN 0.316 nan 8.380 nan 0.000 0.511 255 V N 3.504 123.534 119.914 0.193 0.000 2.585 255 V HA 0.005 4.125 4.120 -0.000 0.000 0.296 255 V C 1.496 177.708 176.094 0.197 0.000 1.035 255 V CA 0.104 62.547 62.300 0.239 0.000 1.084 255 V CB 1.128 33.065 31.823 0.190 0.000 0.953 255 V HN 0.721 nan 8.190 nan 0.000 0.483 256 R N 5.083 125.700 120.500 0.197 0.000 2.051 256 R HA 0.101 4.441 4.340 -0.000 0.000 0.218 256 R C 0.888 177.249 176.300 0.100 0.000 1.188 256 R CA 0.914 57.091 56.100 0.128 0.000 0.992 256 R CB 0.024 30.384 30.300 0.101 0.000 0.883 256 R HN 0.880 nan 8.270 nan 0.000 0.444 257 N N -0.677 118.078 118.700 0.092 0.000 2.592 257 N HA 0.385 5.125 4.740 -0.000 0.000 0.292 257 N C -0.188 175.354 175.510 0.054 0.000 1.260 257 N CA -0.281 52.802 53.050 0.055 0.000 0.910 257 N CB 1.054 39.555 38.487 0.023 0.000 1.257 257 N HN 0.254 nan 8.380 nan 0.000 0.569 258 G N -1.320 107.483 108.800 0.006 0.000 2.971 258 G HA2 0.680 4.640 3.960 -0.000 0.000 0.235 258 G HA3 0.680 4.640 3.960 -0.000 0.000 0.235 258 G C -0.537 174.302 174.900 -0.102 0.000 1.351 258 G CA -0.284 44.799 45.100 -0.029 0.000 1.039 258 G HN 0.795 nan 8.290 nan 0.000 0.563 259 V N -4.372 115.434 119.914 -0.181 0.000 3.165 259 V HA 0.909 5.029 4.120 -0.000 0.000 0.309 259 V C -0.692 175.249 176.094 -0.256 0.000 1.267 259 V CA -0.829 61.301 62.300 -0.283 0.000 1.067 259 V CB 1.476 32.961 31.823 -0.562 0.000 1.082 259 V HN 0.741 nan 8.190 nan 0.000 0.451 260 T N 2.479 116.873 114.554 -0.268 0.000 2.840 260 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 260 T C -0.338 174.232 174.700 -0.215 0.000 0.991 260 T CA -0.343 61.633 62.100 -0.207 0.000 0.964 260 T CB 1.083 69.846 68.868 -0.175 0.000 0.954 260 T HN 0.698 nan 8.240 nan 0.000 0.438 261 L N 2.215 123.336 121.223 -0.169 0.000 2.468 261 L HA 0.473 4.813 4.340 -0.000 0.000 0.254 261 L C 2.209 179.027 176.870 -0.086 0.000 1.171 261 L CA -0.786 53.977 54.840 -0.128 0.000 0.809 261 L CB 0.448 42.462 42.059 -0.076 0.000 1.155 261 L HN 0.612 nan 8.230 nan 0.000 0.473 262 R N 0.920 121.388 120.500 -0.054 0.000 2.103 262 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 262 R C 1.491 177.771 176.300 -0.032 0.000 1.142 262 R CA 2.100 58.179 56.100 -0.035 0.000 0.960 262 R CB -0.222 30.072 30.300 -0.009 0.000 0.858 262 R HN 0.872 nan 8.270 nan 0.000 0.439 263 D N -1.596 118.789 120.400 -0.025 0.000 2.392 263 D HA 0.034 4.674 4.640 -0.000 0.000 0.228 263 D C 1.109 177.389 176.300 -0.033 0.000 1.003 263 D CA 0.939 54.926 54.000 -0.022 0.000 0.917 263 D CB -0.061 40.732 40.800 -0.012 0.000 0.890 263 D HN 0.456 nan 8.370 nan 0.000 0.532 264 G N -0.885 107.886 108.800 -0.047 0.000 2.195 264 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 264 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 264 G C 0.482 175.347 174.900 -0.058 0.000 0.984 264 G CA 0.247 45.314 45.100 -0.055 0.000 0.633 264 G HN 0.478 nan 8.290 nan 0.000 0.525 265 T N 1.612 116.135 114.554 -0.052 0.000 2.928 265 T HA 0.447 4.797 4.350 -0.000 0.000 0.305 265 T C 0.782 175.439 174.700 -0.070 0.000 1.035 265 T CA 0.469 62.539 62.100 -0.049 0.000 1.145 265 T CB 1.064 69.911 68.868 -0.035 0.000 0.963 265 T HN 0.363 nan 8.240 nan 0.000 0.545 266 I N 3.605 124.136 120.570 -0.064 0.000 2.336 266 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 266 I C -0.154 175.917 176.117 -0.077 0.000 0.991 266 I CA -0.575 60.679 61.300 -0.077 0.000 1.227 266 I CB 0.968 38.931 38.000 -0.061 0.000 1.366 266 I HN 0.330 nan 8.210 nan 0.000 0.466 267 L N 6.723 127.885 121.223 -0.102 0.000 2.298 267 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 267 L C 0.120 176.922 176.870 -0.113 0.000 1.013 267 L CA -0.538 54.238 54.840 -0.107 0.000 0.824 267 L CB 1.206 43.207 42.059 -0.097 0.000 1.221 267 L HN 0.604 nan 8.230 nan 0.000 0.418 268 E N 5.012 125.125 120.200 -0.145 0.000 2.390 268 E HA 0.042 4.392 4.350 -0.000 0.000 0.261 268 E C -1.385 175.138 176.600 -0.129 0.000 1.076 268 E CA -1.404 54.932 56.400 -0.107 0.000 0.905 268 E CB 0.735 30.413 29.700 -0.036 0.000 0.984 268 E HN 0.369 nan 8.360 nan 0.000 0.427 269 P HA -0.267 nan 4.420 nan 0.000 0.216 269 P C 0.944 178.264 177.300 0.035 0.000 1.154 269 P CA 1.880 65.005 63.100 0.042 0.000 0.865 269 P CB -0.149 31.605 31.700 0.089 0.000 0.789 270 H N -1.145 117.945 119.070 0.033 0.000 2.543 270 H HA -0.011 4.545 4.556 0.000 0.000 0.286 270 H C 1.855 177.193 175.328 0.016 0.000 1.037 270 H CA 1.055 57.109 56.048 0.010 0.000 1.250 270 H CB -0.873 28.869 29.762 -0.033 0.000 1.373 270 H HN 0.243 nan 8.280 nan 0.000 0.580 271 Q N 0.068 119.604 119.800 -0.440 0.000 2.324 271 Q HA 0.094 4.434 4.340 -0.000 0.000 0.207 271 Q C 2.313 178.305 176.000 -0.012 0.000 0.928 271 Q CA 0.672 56.319 55.803 -0.260 0.000 0.890 271 Q CB 0.441 28.984 28.738 -0.325 0.000 1.001 271 Q HN 0.372 nan 8.270 nan 0.000 0.517 272 V N 1.907 121.843 119.914 0.036 0.000 2.568 272 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 272 V C 2.430 178.671 176.094 0.245 0.000 1.072 272 V CA 1.791 64.216 62.300 0.210 0.000 1.084 272 V CB -0.751 31.196 31.823 0.208 0.000 0.676 272 V HN 0.367 nan 8.190 nan 0.000 0.469 273 V N -0.624 119.377 119.914 0.144 0.000 2.380 273 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 273 V C 2.531 178.692 176.094 0.111 0.000 1.063 273 V CA 2.021 64.391 62.300 0.117 0.000 1.055 273 V CB -1.677 30.200 31.823 0.090 0.000 0.657 273 V HN 0.419 nan 8.190 nan 0.000 0.455 274 A N 0.044 122.936 122.820 0.120 0.000 1.873 274 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 274 A C 1.930 179.587 177.584 0.121 0.000 1.193 274 A CA 2.351 54.453 52.037 0.109 0.000 0.629 274 A CB -1.272 17.796 19.000 0.113 0.000 0.826 274 A HN 0.876 nan 8.150 nan 0.000 0.447 275 W N 0.683 121.970 121.300 -0.022 0.000 2.353 275 W HA -0.183 4.477 4.660 -0.000 0.000 0.319 275 W C 2.078 178.525 176.519 -0.120 0.000 1.207 275 W CA 2.522 59.785 57.345 -0.137 0.000 1.291 275 W CB -0.631 28.609 29.460 -0.365 0.000 1.159 275 W HN 0.108 nan 8.180 nan 0.000 0.478 276 V N 1.852 121.834 119.914 0.114 0.000 2.370 276 V HA -0.378 3.742 4.120 -0.000 0.000 0.252 276 V C 2.465 178.378 176.094 -0.302 0.000 1.068 276 V CA 2.198 64.390 62.300 -0.180 0.000 1.061 276 V CB -2.051 29.694 31.823 -0.129 0.000 0.656 276 V HN 0.411 nan 8.190 nan 0.000 0.455 277 A N 0.739 123.466 122.820 -0.154 0.000 1.858 277 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 277 A C 2.471 179.955 177.584 -0.167 0.000 1.190 277 A CA 2.055 54.030 52.037 -0.104 0.000 0.617 277 A CB -1.358 17.637 19.000 -0.007 0.000 0.827 277 A HN 0.538 nan 8.150 nan 0.000 0.443 278 G N -0.820 107.847 108.800 -0.223 0.000 2.432 278 G HA2 0.046 4.006 3.960 -0.000 0.000 0.219 278 G HA3 0.046 4.006 3.960 -0.000 0.000 0.219 278 G C 1.666 176.342 174.900 -0.372 0.000 1.135 278 G CA 1.416 46.366 45.100 -0.250 0.000 0.767 278 G HN 0.802 nan 8.290 nan 0.000 0.550 279 A N 0.920 123.371 122.820 -0.616 0.000 1.877 279 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 279 A C 2.122 179.518 177.584 -0.312 0.000 1.186 279 A CA 2.040 53.693 52.037 -0.640 0.000 0.620 279 A CB -0.486 17.905 19.000 -1.014 0.000 0.822 279 A HN 0.397 nan 8.150 nan 0.000 0.443 280 D N 0.055 120.305 120.400 -0.250 0.000 2.149 280 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 280 D C 1.981 178.225 176.300 -0.093 0.000 0.972 280 D CA 1.251 55.169 54.000 -0.137 0.000 0.835 280 D CB -0.103 40.620 40.800 -0.128 0.000 0.966 280 D HN 0.310 nan 8.370 nan 0.000 0.476 281 A N 0.522 123.285 122.820 -0.094 0.000 2.014 281 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 281 A C 2.321 179.873 177.584 -0.055 0.000 1.163 281 A CA 1.843 53.852 52.037 -0.047 0.000 0.652 281 A CB -0.369 18.619 19.000 -0.020 0.000 0.808 281 A HN 0.399 nan 8.150 nan 0.000 0.449 282 S N -0.541 115.106 115.700 -0.088 0.000 2.503 282 S HA 0.498 4.968 4.470 -0.000 0.000 0.217 282 S C 1.067 175.631 174.600 -0.059 0.000 0.999 282 S CA 0.348 58.505 58.200 -0.072 0.000 0.914 282 S CB -0.601 62.543 63.200 -0.092 0.000 0.782 282 S HN 0.881 nan 8.310 nan 0.000 0.520 283 A N 2.453 125.234 122.820 -0.065 0.000 2.565 283 A HA 0.466 4.786 4.320 -0.000 0.000 0.237 283 A C 0.720 178.283 177.584 -0.036 0.000 1.053 283 A CA 0.251 52.262 52.037 -0.043 0.000 0.755 283 A CB -0.132 18.846 19.000 -0.037 0.000 0.980 283 A HN 0.564 nan 8.150 nan 0.000 0.506 287 K N 1.379 121.772 120.400 -0.012 0.000 2.182 287 K HA 0.613 4.933 4.320 -0.000 0.000 0.262 287 K C -0.121 176.484 176.600 0.008 0.000 0.957 287 K CA -0.005 56.286 56.287 0.006 0.000 0.842 287 K CB 2.065 34.574 32.500 0.016 0.000 1.099 287 K HN 0.025 nan 8.250 nan 0.000 0.438 288 S N 1.676 117.390 115.700 0.023 0.000 2.671 288 S HA 0.246 4.716 4.470 -0.000 0.000 0.272 288 S C 0.278 174.909 174.600 0.050 0.000 1.174 288 S CA -0.269 57.947 58.200 0.026 0.000 1.004 288 S CB 0.361 63.574 63.200 0.021 0.000 1.077 288 S HN 0.690 nan 8.310 nan 0.000 0.553 289 N N -0.467 118.272 118.700 0.064 0.000 2.204 289 N HA 0.172 4.912 4.740 -0.000 0.000 0.219 289 N C -0.938 174.628 175.510 0.094 0.000 1.151 289 N CA -0.163 52.951 53.050 0.106 0.000 0.867 289 N CB 0.510 39.088 38.487 0.152 0.000 1.043 289 N HN 0.433 nan 8.380 nan 0.000 0.516 290 T N 0.700 115.255 114.554 0.001 0.000 2.814 290 T HA 0.094 4.444 4.350 -0.000 0.000 0.297 290 T C 0.132 174.781 174.700 -0.084 0.000 0.956 290 T CA 0.090 62.064 62.100 -0.211 0.000 1.123 290 T CB 0.209 68.841 68.868 -0.393 0.000 0.902 290 T HN 0.158 nan 8.240 nan 0.000 0.528 291 F N 0.249 120.351 119.950 0.254 0.000 2.926 291 F HA -0.179 4.348 4.527 0.000 0.000 0.288 291 F C 0.409 176.330 175.800 0.202 0.000 0.756 291 F CA -0.380 57.754 58.000 0.224 0.000 1.292 291 F CB -2.522 36.494 39.000 0.027 0.000 1.482 291 F HN 0.359 nan 8.300 nan 0.000 0.400 292 V N 1.604 121.746 119.914 0.379 0.000 2.498 292 V HA 0.201 4.321 4.120 -0.000 0.000 0.279 292 V C 0.835 177.196 176.094 0.445 0.000 1.048 292 V CA -0.907 61.609 62.300 0.360 0.000 0.967 292 V CB 1.584 33.606 31.823 0.332 0.000 0.988 292 V HN 0.061 nan 8.190 nan 0.000 0.473 293 K N 3.699 124.321 120.400 0.369 0.000 2.218 293 K HA 0.242 4.562 4.320 -0.000 0.000 0.276 293 K C -0.781 176.041 176.600 0.369 0.000 1.022 293 K CA -0.542 55.951 56.287 0.343 0.000 0.946 293 K CB 0.867 33.510 32.500 0.238 0.000 1.000 293 K HN 0.598 nan 8.250 nan 0.000 0.468 294 Y N 2.915 123.208 120.300 -0.012 0.000 2.691 294 Y HA 0.034 4.584 4.550 -0.000 0.000 0.338 294 Y C -0.276 175.527 175.900 -0.161 0.000 1.148 294 Y CA -1.481 56.360 58.100 -0.431 0.000 1.430 294 Y CB -0.553 37.368 38.460 -0.897 0.000 1.303 294 Y HN 0.604 nan 8.280 nan 0.000 0.499 295 D N 3.462 124.023 120.400 0.268 0.000 2.586 295 D HA 0.275 4.915 4.640 -0.000 0.000 0.234 295 D C 1.274 177.716 176.300 0.237 0.000 1.132 295 D CA 2.441 56.579 54.000 0.229 0.000 0.860 295 D CB 0.348 41.276 40.800 0.214 0.000 1.159 295 D HN 0.914 nan 8.370 nan 0.000 0.490 296 G N 2.178 111.064 108.800 0.143 0.000 2.213 296 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.236 296 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.236 296 G C 0.280 175.173 174.900 -0.010 0.000 0.991 296 G CA 0.140 45.294 45.100 0.090 0.000 0.629 296 G HN 0.962 nan 8.290 nan 0.000 0.517 297 A N 0.457 123.231 122.820 -0.078 0.000 2.274 297 A HA 0.767 5.087 4.320 -0.000 0.000 0.309 297 A C 1.231 178.752 177.584 -0.105 0.000 1.226 297 A CA -0.067 51.823 52.037 -0.245 0.000 0.853 297 A CB 0.330 18.969 19.000 -0.602 0.000 1.146 297 A HN 1.240 nan 8.150 nan 0.000 0.518 298 I N -1.626 118.872 120.570 -0.119 0.000 3.968 298 I HA 0.400 4.570 4.170 -0.000 0.000 0.328 298 I C 0.087 176.077 176.117 -0.212 0.000 1.290 298 I CA 0.271 61.523 61.300 -0.080 0.000 1.163 298 I CB 0.230 38.176 38.000 -0.091 0.000 1.024 298 I HN 0.495 nan 8.210 nan 0.000 0.413 299 D N 1.122 121.368 120.400 -0.257 0.000 2.706 299 D HA 0.545 5.185 4.640 -0.000 0.000 0.227 299 D C -1.333 174.824 176.300 -0.238 0.000 1.233 299 D CA -0.273 53.491 54.000 -0.394 0.000 0.768 299 D CB 2.052 42.534 40.800 -0.530 0.000 1.490 299 D HN 0.211 nan 8.370 nan 0.000 0.458 300 A N 1.859 124.588 122.820 -0.151 0.000 2.279 300 A HA 0.620 4.940 4.320 -0.000 0.000 0.306 300 A C -0.069 177.454 177.584 -0.102 0.000 1.300 300 A CA -0.180 51.793 52.037 -0.107 0.000 0.925 300 A CB 0.084 19.064 19.000 -0.033 0.000 1.152 300 A HN 0.502 nan 8.150 nan 0.000 0.544 301 T N 2.151 116.640 114.554 -0.109 0.000 2.786 301 T HA 0.708 5.058 4.350 -0.000 0.000 0.283 301 T C -2.658 172.010 174.700 -0.052 0.000 0.992 301 T CA -1.830 60.220 62.100 -0.083 0.000 0.954 301 T CB 1.839 70.649 68.868 -0.096 0.000 0.934 301 T HN 0.452 nan 8.240 nan 0.000 0.440 302 P HA 0.425 nan 4.420 nan 0.000 0.278 302 P C -0.509 176.779 177.300 -0.021 0.000 1.266 302 P CA -0.837 62.247 63.100 -0.027 0.000 0.807 302 P CB 1.329 33.022 31.700 -0.011 0.000 1.094 303 R N 0.005 120.498 120.500 -0.013 0.000 2.532 303 R HA 0.621 4.961 4.340 -0.000 0.000 0.272 303 R C -0.575 175.731 176.300 0.009 0.000 1.032 303 R CA -0.824 55.279 56.100 0.006 0.000 1.089 303 R CB 0.377 30.695 30.300 0.029 0.000 1.098 303 R HN 0.363 nan 8.270 nan 0.000 0.526 304 L N 1.248 122.477 121.223 0.010 0.000 2.385 304 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 304 L C -0.013 176.867 176.870 0.015 0.000 0.990 304 L CA -0.323 54.523 54.840 0.009 0.000 0.821 304 L CB 1.819 43.878 42.059 0.000 0.000 1.279 304 L HN 0.757 nan 8.230 nan 0.000 0.412 305 A N 2.342 125.173 122.820 0.018 0.000 2.386 305 A HA 0.238 4.558 4.320 -0.000 0.000 0.246 305 A C 1.060 178.656 177.584 0.020 0.000 1.089 305 A CA 0.005 52.055 52.037 0.022 0.000 0.790 305 A CB 0.024 19.037 19.000 0.021 0.000 1.042 305 A HN 0.888 nan 8.150 nan 0.000 0.497 306 N N 0.587 119.301 118.700 0.024 0.000 2.060 306 N HA -0.236 4.504 4.740 -0.000 0.000 0.195 306 N C 1.119 176.642 175.510 0.021 0.000 1.028 306 N CA 2.319 55.383 53.050 0.024 0.000 0.861 306 N CB -0.411 38.092 38.487 0.028 0.000 1.029 306 N HN 0.864 nan 8.380 nan 0.000 0.428 307 D N 0.254 120.666 120.400 0.020 0.000 2.144 307 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 307 D C 1.330 177.641 176.300 0.018 0.000 0.978 307 D CA 1.081 55.093 54.000 0.020 0.000 0.833 307 D CB -0.465 40.347 40.800 0.019 0.000 0.961 307 D HN 0.400 nan 8.370 nan 0.000 0.470 308 E N 0.586 120.796 120.200 0.017 0.000 2.072 308 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 308 E C 2.262 178.870 176.600 0.013 0.000 0.985 308 E CA 1.004 57.413 56.400 0.016 0.000 0.801 308 E CB -0.187 29.522 29.700 0.015 0.000 0.750 308 E HN 0.404 nan 8.360 nan 0.000 0.452 309 A N 1.719 124.544 122.820 0.009 0.000 1.845 309 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 309 A C 2.101 179.688 177.584 0.005 0.000 1.195 309 A CA 1.691 53.728 52.037 -0.001 0.000 0.616 309 A CB -0.612 18.382 19.000 -0.010 0.000 0.832 309 A HN 0.253 nan 8.150 nan 0.000 0.443 310 E N -0.395 119.812 120.200 0.013 0.000 2.130 310 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 310 E C 1.951 178.565 176.600 0.023 0.000 0.998 310 E CA 1.728 58.139 56.400 0.019 0.000 0.806 310 E CB -0.108 29.606 29.700 0.024 0.000 0.738 310 E HN 0.688 nan 8.360 nan 0.000 0.459 311 E N 0.501 120.714 120.200 0.022 0.000 2.017 311 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 311 E C 1.840 178.457 176.600 0.029 0.000 0.997 311 E CA 1.752 58.167 56.400 0.026 0.000 0.804 311 E CB -0.494 29.220 29.700 0.023 0.000 0.757 311 E HN 0.304 nan 8.360 nan 0.000 0.448 312 A N 0.982 123.817 122.820 0.025 0.000 1.873 312 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 312 A C 2.428 180.034 177.584 0.037 0.000 1.193 312 A CA 1.960 54.015 52.037 0.031 0.000 0.629 312 A CB -1.106 17.908 19.000 0.023 0.000 0.826 312 A HN 0.389 nan 8.150 nan 0.000 0.447 313 L N -1.196 120.041 121.223 0.025 0.000 2.079 313 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 313 L C 2.864 179.770 176.870 0.059 0.000 1.081 313 L CA 1.888 56.746 54.840 0.031 0.000 0.752 313 L CB -0.588 41.478 42.059 0.011 0.000 0.896 313 L HN 0.556 nan 8.230 nan 0.000 0.433 314 Q N 0.848 120.681 119.800 0.055 0.000 2.234 314 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 314 Q C 1.226 177.266 176.000 0.067 0.000 0.980 314 Q CA 1.634 57.478 55.803 0.068 0.000 0.869 314 Q CB -0.110 28.659 28.738 0.052 0.000 0.912 314 Q HN 0.578 nan 8.270 nan 0.000 0.436 315 N N -0.973 117.761 118.700 0.057 0.000 2.276 315 N HA 0.204 4.944 4.740 -0.000 0.000 0.212 315 N C -0.181 175.371 175.510 0.071 0.000 1.127 315 N CA 0.202 53.282 53.050 0.050 0.000 0.834 315 N CB 0.718 39.230 38.487 0.042 0.000 1.014 315 N HN 0.316 nan 8.380 nan 0.000 0.491 316 G N 1.663 110.520 108.800 0.097 0.000 2.298 316 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 316 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 316 G C -0.494 174.485 174.900 0.131 0.000 1.075 316 G CA -0.019 45.156 45.100 0.125 0.000 0.960 316 G HN 0.417 nan 8.290 nan 0.000 0.502 317 E N -1.063 119.205 120.200 0.114 0.000 2.179 317 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 317 E C -0.621 176.068 176.600 0.149 0.000 0.945 317 E CA -1.039 55.443 56.400 0.136 0.000 0.792 317 E CB 1.357 31.116 29.700 0.098 0.000 1.125 317 E HN 0.189 nan 8.360 nan 0.000 0.397 318 F N 4.636 124.629 119.950 0.071 0.000 2.405 318 F HA 0.154 4.681 4.527 -0.000 0.000 0.358 318 F C -0.240 175.600 175.800 0.067 0.000 1.151 318 F CA -0.584 57.460 58.000 0.073 0.000 1.161 318 F CB 0.250 39.310 39.000 0.100 0.000 1.245 318 F HN 0.138 nan 8.300 nan 0.000 0.545 319 V N 4.825 124.644 119.914 -0.159 0.000 2.630 319 V HA 0.626 4.746 4.120 -0.000 0.000 0.305 319 V C -0.648 175.336 176.094 -0.183 0.000 1.046 319 V CA -1.092 61.151 62.300 -0.095 0.000 0.934 319 V CB 1.802 33.575 31.823 -0.083 0.000 1.003 319 V HN 0.564 nan 8.190 nan 0.000 0.451 320 L N 3.808 124.975 121.223 -0.093 0.000 2.322 320 L HA 0.758 5.098 4.340 -0.000 0.000 0.281 320 L C 0.286 177.040 176.870 -0.193 0.000 1.014 320 L CA -0.261 54.495 54.840 -0.141 0.000 0.815 320 L CB 2.192 44.233 42.059 -0.031 0.000 1.247 320 L HN 1.011 nan 8.230 nan 0.000 0.421 321 T N -0.828 113.498 114.554 -0.381 0.000 2.863 321 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 321 T C -0.716 173.884 174.700 -0.166 0.000 1.009 321 T CA -0.587 61.337 62.100 -0.293 0.000 0.989 321 T CB 1.763 70.419 68.868 -0.354 0.000 1.004 321 T HN 0.237 nan 8.240 nan 0.000 0.455 322 F N 2.508 122.409 119.950 -0.082 0.000 2.411 322 F HA 0.504 5.031 4.527 -0.000 0.000 0.355 322 F C -0.204 175.678 175.800 0.137 0.000 1.117 322 F CA -1.300 56.718 58.000 0.031 0.000 1.139 322 F CB 0.839 39.836 39.000 -0.004 0.000 1.120 322 F HN 0.703 nan 8.300 nan 0.000 0.493 323 D N 5.134 125.251 120.400 -0.473 0.000 2.428 323 D HA 0.389 5.029 4.640 -0.000 0.000 0.221 323 D C 0.773 176.474 176.300 -0.999 0.000 1.123 323 D CA 0.033 53.758 54.000 -0.457 0.000 0.869 323 D CB 1.403 42.136 40.800 -0.112 0.000 1.032 323 D HN 0.678 nan 8.370 nan 0.000 0.506 324 A N 4.264 126.494 122.820 -0.984 0.000 2.070 324 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 324 A C 2.117 179.556 177.584 -0.242 0.000 1.159 324 A CA 1.064 52.738 52.037 -0.606 0.000 0.656 324 A CB -0.207 18.723 19.000 -0.116 0.000 0.800 324 A HN 0.546 nan 8.150 nan 0.000 0.453 325 R N -0.170 120.201 120.500 -0.216 0.000 2.075 325 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 325 R C 1.520 177.760 176.300 -0.100 0.000 1.140 325 R CA 1.985 58.013 56.100 -0.121 0.000 0.928 325 R CB -0.402 29.829 30.300 -0.113 0.000 0.834 325 R HN 0.470 nan 8.270 nan 0.000 0.429 326 D N -0.381 119.942 120.400 -0.127 0.000 2.339 326 D HA 0.052 4.692 4.640 -0.000 0.000 0.217 326 D C -0.553 175.725 176.300 -0.038 0.000 1.050 326 D CA 0.177 54.130 54.000 -0.078 0.000 0.856 326 D CB 0.250 40.994 40.800 -0.093 0.000 0.922 326 D HN 0.062 nan 8.370 nan 0.000 0.518 327 K N -0.570 119.784 120.400 -0.076 0.000 3.689 327 K HA -0.160 4.160 4.320 -0.000 0.000 0.276 327 K C -1.057 175.664 176.600 0.203 0.000 0.932 327 K CA 0.467 56.816 56.287 0.104 0.000 0.758 327 K CB -1.303 31.302 32.500 0.176 0.000 1.500 327 K HN 0.250 nan 8.250 nan 0.000 0.448 328 A N -0.107 122.800 122.820 0.145 0.000 2.604 328 A HA 0.645 4.965 4.320 -0.000 0.000 0.295 328 A C -1.162 176.595 177.584 0.290 0.000 1.067 328 A CA -0.521 51.644 52.037 0.213 0.000 0.683 328 A CB 2.090 21.168 19.000 0.130 0.000 1.281 328 A HN 0.197 nan 8.150 nan 0.000 0.407 329 V N 2.501 122.586 119.914 0.284 0.000 2.532 329 V HA 0.877 4.997 4.120 -0.000 0.000 0.295 329 V C -1.034 175.238 176.094 0.298 0.000 1.041 329 V CA -0.291 62.165 62.300 0.261 0.000 0.926 329 V CB 1.291 33.169 31.823 0.092 0.000 0.992 329 V HN 1.444 nan 8.190 nan 0.000 0.457 330 Y N 3.108 123.469 120.300 0.102 0.000 2.644 330 Y HA 0.778 5.328 4.550 0.000 0.000 0.338 330 Y C -0.776 175.182 175.900 0.097 0.000 1.119 330 Y CA -1.661 56.521 58.100 0.137 0.000 1.060 330 Y CB 1.111 39.675 38.460 0.174 0.000 1.294 330 Y HN 0.353 nan 8.280 nan 0.000 0.472 331 V N 3.015 123.027 119.914 0.164 0.000 2.521 331 V HA 0.044 4.164 4.120 -0.000 0.000 0.286 331 V C 1.087 177.026 176.094 -0.259 0.000 1.034 331 V CA -0.003 62.242 62.300 -0.091 0.000 1.045 331 V CB 1.015 32.848 31.823 0.016 0.000 0.974 331 V HN 0.915 nan 8.190 nan 0.000 0.480 332 E N 2.882 122.836 120.200 -0.411 0.000 2.106 332 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 332 E C 0.619 177.009 176.600 -0.351 0.000 0.984 332 E CA 0.985 57.176 56.400 -0.348 0.000 0.806 332 E CB 0.299 29.832 29.700 -0.279 0.000 0.750 332 E HN 0.729 nan 8.360 nan 0.000 0.458 333 Q N 0.073 119.645 119.800 -0.381 0.000 2.507 333 Q HA 0.030 4.370 4.340 -0.000 0.000 0.248 333 Q C -1.872 173.971 176.000 -0.261 0.000 0.941 333 Q CA -0.292 55.341 55.803 -0.284 0.000 1.003 333 Q CB 1.393 30.024 28.738 -0.178 0.000 1.517 333 Q HN -0.122 nan 8.270 nan 0.000 0.443 334 D N 3.974 124.308 120.400 -0.110 0.000 2.489 334 D HA 0.269 4.909 4.640 -0.000 0.000 0.237 334 D C -0.739 175.642 176.300 0.135 0.000 1.212 334 D CA 0.551 54.615 54.000 0.106 0.000 1.058 334 D CB -0.258 40.615 40.800 0.122 0.000 1.098 334 D HN 0.307 nan 8.370 nan 0.000 0.509 335 L N 2.190 123.530 121.223 0.194 0.000 2.286 335 L HA 0.552 4.892 4.340 -0.000 0.000 0.265 335 L C 0.683 177.694 176.870 0.235 0.000 1.012 335 L CA -1.208 53.734 54.840 0.170 0.000 0.818 335 L CB 1.658 43.790 42.059 0.122 0.000 1.337 335 L HN 0.218 nan 8.230 nan 0.000 0.438 336 N N -1.904 116.898 118.700 0.170 0.000 2.545 336 N HA 0.205 4.945 4.740 -0.000 0.000 0.289 336 N C 0.358 175.960 175.510 0.153 0.000 1.279 336 N CA -0.402 52.737 53.050 0.147 0.000 0.824 336 N CB 1.690 40.225 38.487 0.081 0.000 1.395 336 N HN 0.617 nan 8.380 nan 0.000 0.526 337 S N -0.511 115.270 115.700 0.136 0.000 2.493 337 S HA -0.147 4.323 4.470 -0.000 0.000 0.243 337 S C 0.945 175.622 174.600 0.129 0.000 0.991 337 S CA 0.152 58.433 58.200 0.135 0.000 0.957 337 S CB -0.521 62.762 63.200 0.139 0.000 0.756 337 S HN 0.542 nan 8.310 nan 0.000 0.521 338 L N 3.343 124.657 121.223 0.152 0.000 2.534 338 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 338 L C 1.112 178.085 176.870 0.172 0.000 1.178 338 L CA 1.166 56.116 54.840 0.182 0.000 0.907 338 L CB 0.576 42.795 42.059 0.267 0.000 1.164 338 L HN 0.449 nan 8.230 nan 0.000 0.482 339 T N -0.921 113.555 114.554 -0.130 0.000 3.176 339 T HA 0.056 4.406 4.350 -0.000 0.000 0.259 339 T C 0.907 174.883 174.700 -1.208 0.000 0.978 339 T CA 0.507 62.299 62.100 -0.513 0.000 1.050 339 T CB -0.332 68.402 68.868 -0.223 0.000 1.136 339 T HN 0.526 nan 8.240 nan 0.000 0.465 340 T N 3.058 117.263 114.554 -0.582 0.000 2.961 340 T HA 0.411 4.761 4.350 -0.000 0.000 0.270 340 T C -0.543 173.967 174.700 -0.317 0.000 0.926 340 T CA -0.589 61.252 62.100 -0.431 0.000 1.112 340 T CB -1.502 67.266 68.868 -0.166 0.000 0.926 340 T HN 0.194 nan 8.240 nan 0.000 0.612 341 F N 2.544 122.529 119.950 0.058 0.000 2.213 341 F HA 0.728 5.255 4.527 0.000 0.000 0.297 341 F C 1.331 177.164 175.800 0.056 0.000 1.094 341 F CA -0.764 57.277 58.000 0.068 0.000 1.121 341 F CB 0.136 39.193 39.000 0.094 0.000 1.622 341 F HN 0.651 nan 8.300 nan 0.000 0.521 342 S N -1.555 114.325 115.700 0.299 0.000 2.660 342 S HA 0.195 4.665 4.470 -0.000 0.000 0.264 342 S C 0.249 174.939 174.600 0.151 0.000 1.131 342 S CA -0.542 57.760 58.200 0.170 0.000 0.846 342 S CB 1.076 64.342 63.200 0.110 0.000 1.151 342 S HN 0.691 nan 8.310 nan 0.000 0.486 343 K N 0.787 121.251 120.400 0.105 0.000 2.002 343 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 343 K C 1.539 178.204 176.600 0.108 0.000 1.048 343 K CA 2.274 58.615 56.287 0.091 0.000 0.930 343 K CB -0.671 31.864 32.500 0.059 0.000 0.714 343 K HN 0.634 nan 8.250 nan 0.000 0.438 344 E N 1.092 121.347 120.200 0.093 0.000 2.021 344 E HA -0.179 4.170 4.350 -0.000 0.000 0.200 344 E C 0.229 176.915 176.600 0.142 0.000 1.015 344 E CA 1.835 58.290 56.400 0.092 0.000 0.824 344 E CB -0.037 29.689 29.700 0.044 0.000 0.762 344 E HN 0.394 nan 8.360 nan 0.000 0.454 345 K N 0.723 121.184 120.400 0.102 0.000 2.559 345 K HA 0.432 4.752 4.320 -0.000 0.000 0.249 345 K C -0.426 176.339 176.600 0.275 0.000 0.958 345 K CA -0.509 55.824 56.287 0.077 0.000 0.901 345 K CB 1.905 34.136 32.500 -0.447 0.000 1.124 345 K HN 0.046 nan 8.250 nan 0.000 0.437 346 S N 1.767 117.738 115.700 0.452 0.000 2.641 346 S HA -0.087 4.383 4.470 -0.000 0.000 0.251 346 S C 1.441 176.087 174.600 0.077 0.000 1.332 346 S CA 0.418 58.789 58.200 0.285 0.000 0.968 346 S CB 1.026 64.379 63.200 0.255 0.000 0.987 346 S HN 0.783 nan 8.310 nan 0.000 0.587 347 S N 0.552 116.071 115.700 -0.302 0.000 2.402 347 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 347 S C 1.690 175.970 174.600 -0.532 0.000 1.021 347 S CA 1.155 58.673 58.200 -1.137 0.000 0.974 347 S CB -0.764 61.900 63.200 -0.893 0.000 0.800 347 S HN 0.706 nan 8.310 nan 0.000 0.484 348 K N 0.688 120.990 120.400 -0.162 0.000 2.173 348 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 348 K C 1.272 177.758 176.600 -0.189 0.000 1.046 348 K CA 1.542 57.764 56.287 -0.108 0.000 0.929 348 K CB -0.745 31.802 32.500 0.078 0.000 0.720 348 K HN 0.509 nan 8.250 nan 0.000 0.453 349 F N 1.027 120.881 119.950 -0.161 0.000 2.494 349 F HA -0.135 4.392 4.527 0.000 0.000 0.298 349 F C 1.974 177.728 175.800 -0.077 0.000 1.106 349 F CA 1.003 58.920 58.000 -0.138 0.000 1.452 349 F CB -0.097 38.870 39.000 -0.055 0.000 1.085 349 F HN 0.111 nan 8.300 nan 0.000 0.569 350 R N 0.491 121.038 120.500 0.078 0.000 2.127 350 R HA 0.018 4.358 4.340 -0.000 0.000 0.217 350 R C 0.468 176.801 176.300 0.055 0.000 1.074 350 R CA 0.481 56.657 56.100 0.126 0.000 0.991 350 R CB -0.478 29.936 30.300 0.191 0.000 0.895 350 R HN 0.045 nan 8.270 nan 0.000 0.450 351 K N 2.217 122.607 120.400 -0.017 0.000 2.363 351 K HA 0.066 4.386 4.320 -0.000 0.000 0.289 351 K C -0.170 176.402 176.600 -0.047 0.000 1.063 351 K CA 0.032 56.302 56.287 -0.028 0.000 0.967 351 K CB 0.791 33.257 32.500 -0.057 0.000 0.987 351 K HN 0.285 nan 8.250 nan 0.000 0.473 352 N N 2.379 121.076 118.700 -0.004 0.000 2.192 352 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 352 N C 1.673 177.150 175.510 -0.056 0.000 1.013 352 N CA 1.254 54.296 53.050 -0.013 0.000 0.863 352 N CB 0.099 38.609 38.487 0.039 0.000 0.990 352 N HN 0.451 nan 8.380 nan 0.000 0.430 353 K N 1.212 121.579 120.400 -0.055 0.000 2.009 353 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 353 K C 1.840 178.362 176.600 -0.129 0.000 1.049 353 K CA 1.224 57.468 56.287 -0.072 0.000 0.929 353 K CB -0.091 32.378 32.500 -0.052 0.000 0.714 353 K HN 0.130 nan 8.250 nan 0.000 0.440 354 I N 0.485 120.951 120.570 -0.173 0.000 2.286 354 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 354 I C 2.560 178.442 176.117 -0.392 0.000 1.115 354 I CA 1.031 62.156 61.300 -0.293 0.000 1.392 354 I CB -0.273 37.514 38.000 -0.355 0.000 1.065 354 I HN 0.265 nan 8.210 nan 0.000 0.418 355 S N 0.508 116.029 115.700 -0.299 0.000 2.355 355 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 355 S C 2.139 176.634 174.600 -0.175 0.000 1.031 355 S CA 1.165 59.221 58.200 -0.240 0.000 0.993 355 S CB -0.098 63.042 63.200 -0.100 0.000 0.859 355 S HN 0.305 nan 8.310 nan 0.000 0.453 356 R N 0.633 121.054 120.500 -0.132 0.000 2.103 356 R HA -0.075 4.265 4.340 -0.000 0.000 0.242 356 R C 2.174 178.398 176.300 -0.126 0.000 1.142 356 R CA 1.691 57.730 56.100 -0.102 0.000 0.960 356 R CB -0.455 29.798 30.300 -0.079 0.000 0.858 356 R HN 0.408 nan 8.270 nan 0.000 0.439 357 I N 0.966 121.436 120.570 -0.166 0.000 2.090 357 I HA -0.275 3.895 4.170 -0.000 0.000 0.236 357 I C 2.444 178.429 176.117 -0.219 0.000 1.064 357 I CA 1.522 62.715 61.300 -0.177 0.000 1.324 357 I CB -1.107 36.776 38.000 -0.196 0.000 1.044 357 I HN 0.183 nan 8.210 nan 0.000 0.399 358 L N 0.507 121.527 121.223 -0.339 0.000 1.956 358 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 358 L C 2.470 179.188 176.870 -0.254 0.000 1.073 358 L CA 1.716 56.262 54.840 -0.489 0.000 0.762 358 L CB -0.891 40.726 42.059 -0.736 0.000 0.889 358 L HN 0.271 nan 8.230 nan 0.000 0.433 359 D N 0.119 120.452 120.400 -0.111 0.000 2.127 359 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 359 D C 1.966 178.254 176.300 -0.020 0.000 1.000 359 D CA 1.859 55.864 54.000 0.008 0.000 0.839 359 D CB -0.628 40.164 40.800 -0.014 0.000 0.955 359 D HN 0.447 nan 8.370 nan 0.000 0.446 360 G N 1.297 110.062 108.800 -0.058 0.000 2.553 360 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 360 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 360 G C 1.862 176.749 174.900 -0.022 0.000 1.195 360 G CA 0.985 46.056 45.100 -0.048 0.000 0.779 360 G HN 0.292 nan 8.290 nan 0.000 0.577 361 I N 0.820 121.384 120.570 -0.011 0.000 2.074 361 I HA -0.332 3.838 4.170 -0.000 0.000 0.238 361 I C 2.770 178.888 176.117 0.002 0.000 1.037 361 I CA 1.782 63.113 61.300 0.052 0.000 1.301 361 I CB -0.420 37.566 38.000 -0.023 0.000 1.016 361 I HN 0.255 nan 8.210 nan 0.000 0.400 362 N N 1.387 120.123 118.700 0.059 0.000 2.021 362 N HA -0.269 4.471 4.740 -0.000 0.000 0.198 362 N C 1.537 177.025 175.510 -0.037 0.000 1.041 362 N CA 2.358 55.472 53.050 0.107 0.000 0.862 362 N CB -0.611 38.060 38.487 0.307 0.000 1.048 362 N HN 0.415 nan 8.380 nan 0.000 0.427 363 N N -0.015 118.651 118.700 -0.057 0.000 2.037 363 N HA -0.175 4.565 4.740 -0.000 0.000 0.196 363 N C 0.994 176.381 175.510 -0.205 0.000 1.034 363 N CA 1.603 54.572 53.050 -0.134 0.000 0.861 363 N CB -0.102 38.306 38.487 -0.133 0.000 1.039 363 N HN 0.348 nan 8.380 nan 0.000 0.427 364 D N -0.202 120.063 120.400 -0.226 0.000 2.144 364 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 364 D C 1.837 177.844 176.300 -0.488 0.000 0.978 364 D CA 1.026 54.804 54.000 -0.371 0.000 0.833 364 D CB -0.585 39.969 40.800 -0.410 0.000 0.961 364 D HN 0.254 nan 8.370 nan 0.000 0.470 365 T N 1.275 115.588 114.554 -0.402 0.000 2.699 365 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 365 T C 1.964 176.510 174.700 -0.256 0.000 1.036 365 T CA 1.813 63.713 62.100 -0.333 0.000 1.147 365 T CB -0.099 68.673 68.868 -0.161 0.000 0.862 365 T HN 0.351 nan 8.240 nan 0.000 0.446 366 R N 0.845 121.215 120.500 -0.215 0.000 2.093 366 R HA 0.138 4.478 4.340 -0.000 0.000 0.224 366 R C 2.453 178.615 176.300 -0.230 0.000 1.101 366 R CA 1.066 57.054 56.100 -0.186 0.000 0.979 366 R CB -0.227 29.974 30.300 -0.164 0.000 0.877 366 R HN 0.209 nan 8.270 nan 0.000 0.441 367 R N 0.616 120.946 120.500 -0.283 0.000 2.075 367 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 367 R C 1.663 177.767 176.300 -0.326 0.000 1.114 367 R CA 1.723 57.647 56.100 -0.293 0.000 0.972 367 R CB -0.198 29.914 30.300 -0.314 0.000 0.869 367 R HN 0.448 nan 8.270 nan 0.000 0.437 368 N N 0.230 118.643 118.700 -0.477 0.000 2.223 368 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 368 N C 1.553 176.772 175.510 -0.484 0.000 1.016 368 N CA 0.918 53.518 53.050 -0.749 0.000 0.863 368 N CB 0.034 37.644 38.487 -1.462 0.000 0.983 368 N HN 0.162 nan 8.380 nan 0.000 0.429 369 I N 1.208 121.630 120.570 -0.248 0.000 2.286 369 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 369 I C 2.154 178.261 176.117 -0.016 0.000 1.104 369 I CA 1.015 62.303 61.300 -0.021 0.000 1.397 369 I CB -1.103 36.885 38.000 -0.021 0.000 1.072 369 I HN 0.200 nan 8.210 nan 0.000 0.417 370 L N 0.371 121.541 121.223 -0.087 0.000 2.046 370 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 370 L C 2.267 179.126 176.870 -0.019 0.000 1.077 370 L CA 1.346 56.143 54.840 -0.072 0.000 0.747 370 L CB -0.648 41.306 42.059 -0.174 0.000 0.896 370 L HN 0.208 nan 8.230 nan 0.000 0.432 371 D N 0.296 120.663 120.400 -0.055 0.000 2.104 371 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 371 D C 2.229 178.561 176.300 0.053 0.000 0.994 371 D CA 1.614 55.604 54.000 -0.016 0.000 0.830 371 D CB -0.142 40.614 40.800 -0.073 0.000 0.959 371 D HN 0.311 nan 8.370 nan 0.000 0.452 372 A N 1.042 123.923 122.820 0.101 0.000 1.908 372 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 372 A C 2.207 179.878 177.584 0.144 0.000 1.181 372 A CA 0.937 53.092 52.037 0.197 0.000 0.627 372 A CB -0.509 18.700 19.000 0.347 0.000 0.818 372 A HN 0.119 nan 8.150 nan 0.000 0.445 373 I N 0.809 121.449 120.570 0.118 0.000 2.076 373 I HA -0.264 3.906 4.170 -0.000 0.000 0.237 373 I C 2.370 178.542 176.117 0.091 0.000 1.059 373 I CA 2.237 63.603 61.300 0.111 0.000 1.317 373 I CB -1.297 36.777 38.000 0.124 0.000 1.037 373 I HN 0.592 nan 8.210 nan 0.000 0.398 374 K N 0.776 121.229 120.400 0.089 0.000 2.574 374 K HA -0.118 4.202 4.320 -0.000 0.000 0.193 374 K C 1.609 178.247 176.600 0.063 0.000 1.035 374 K CA 0.938 57.273 56.287 0.079 0.000 0.982 374 K CB 0.091 32.648 32.500 0.094 0.000 0.795 374 K HN 0.356 nan 8.250 nan 0.000 0.491 375 E N 1.201 121.440 120.200 0.066 0.000 2.290 375 E HA 0.003 4.353 4.350 -0.000 0.000 0.199 375 E C 1.595 178.224 176.600 0.048 0.000 0.912 375 E CA 0.156 56.592 56.400 0.060 0.000 0.924 375 E CB 0.283 30.029 29.700 0.077 0.000 0.901 375 E HN 0.157 nan 8.360 nan 0.000 0.487 376 R N 1.616 122.143 120.500 0.045 0.000 2.189 376 R HA -0.001 4.339 4.340 -0.000 0.000 0.218 376 R C 2.175 178.478 176.300 0.005 0.000 1.074 376 R CA 1.091 57.194 56.100 0.005 0.000 0.991 376 R CB -0.171 30.107 30.300 -0.036 0.000 0.883 376 R HN 0.021 nan 8.270 nan 0.000 0.457 377 K N -0.048 120.367 120.400 0.024 0.000 2.155 377 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 377 K C 0.457 177.068 176.600 0.018 0.000 1.052 377 K CA 1.532 57.832 56.287 0.023 0.000 0.948 377 K CB 0.116 32.637 32.500 0.036 0.000 0.728 377 K HN 0.050 nan 8.250 nan 0.000 0.448 378 D N 0.219 120.633 120.400 0.023 0.000 2.348 378 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 378 D C 1.021 177.329 176.300 0.014 0.000 0.970 378 D CA 0.741 54.753 54.000 0.020 0.000 0.889 378 D CB 0.322 41.137 40.800 0.026 0.000 0.912 378 D HN 0.311 nan 8.370 nan 0.000 0.524 379 A N -0.162 122.664 122.820 0.010 0.000 2.390 379 A HA 0.130 4.450 4.320 -0.000 0.000 0.232 379 A C 0.749 178.332 177.584 -0.002 0.000 1.233 379 A CA -0.088 51.952 52.037 0.005 0.000 0.907 379 A CB -0.529 18.472 19.000 0.002 0.000 0.967 379 A HN 0.249 nan 8.150 nan 0.000 0.512 380 N N -0.912 117.788 118.700 -0.001 0.000 2.780 380 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 380 N C -0.419 175.084 175.510 -0.012 0.000 1.102 380 N CA 0.839 53.887 53.050 -0.004 0.000 0.697 380 N CB -0.843 37.642 38.487 -0.002 0.000 1.028 380 N HN 0.340 nan 8.380 nan 0.000 0.554 381 T N -0.512 114.029 114.554 -0.021 0.000 3.415 381 T HA 0.114 4.464 4.350 -0.000 0.000 0.282 381 T C -0.661 174.008 174.700 -0.050 0.000 1.007 381 T CA -0.518 61.557 62.100 -0.042 0.000 0.958 381 T CB 0.109 68.940 68.868 -0.063 0.000 1.171 381 T HN 0.185 nan 8.240 nan 0.000 0.500 382 D N 2.005 122.393 120.400 -0.021 0.000 2.836 382 D HA -0.062 4.578 4.640 -0.000 0.000 0.220 382 D C 0.256 176.548 176.300 -0.012 0.000 1.094 382 D CA 0.640 54.638 54.000 -0.002 0.000 0.820 382 D CB 0.332 41.142 40.800 0.017 0.000 1.171 382 D HN 0.432 nan 8.370 nan 0.000 0.507 383 I N 4.945 125.518 120.570 0.005 0.000 2.578 383 I HA 0.056 4.226 4.170 -0.000 0.000 0.286 383 I C -1.463 174.732 176.117 0.130 0.000 1.126 383 I CA -1.523 59.788 61.300 0.018 0.000 1.380 383 I CB -0.224 37.812 38.000 0.060 0.000 1.408 383 I HN 0.208 nan 8.210 nan 0.000 0.532 384 P HA 0.008 nan 4.420 nan 0.000 0.269 384 P C -0.282 177.123 177.300 0.174 0.000 1.215 384 P CA -0.376 62.784 63.100 0.099 0.000 0.780 384 P CB 0.966 32.698 31.700 0.054 0.000 0.898 385 A N 1.838 124.689 122.820 0.053 0.000 3.105 385 A HA 0.211 4.531 4.320 -0.000 0.000 0.272 385 A C 0.425 177.997 177.584 -0.019 0.000 1.466 385 A CA -0.259 51.734 52.037 -0.074 0.000 1.101 385 A CB -1.085 17.809 19.000 -0.177 0.000 1.065 385 A HN 0.634 nan 8.150 nan 0.000 0.643 386 D N -1.614 118.834 120.400 0.079 0.000 2.726 386 D HA 0.143 4.783 4.640 -0.000 0.000 0.241 386 D C 1.010 177.381 176.300 0.119 0.000 1.150 386 D CA 0.093 54.134 54.000 0.069 0.000 1.089 386 D CB -0.262 40.568 40.800 0.051 0.000 1.260 386 D HN 0.218 nan 8.370 nan 0.000 0.637 387 E N -0.108 120.145 120.200 0.090 0.000 2.152 387 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 387 E C 1.071 177.737 176.600 0.109 0.000 0.983 387 E CA 0.865 57.323 56.400 0.096 0.000 0.818 387 E CB -0.517 29.221 29.700 0.064 0.000 0.758 387 E HN 0.295 nan 8.360 nan 0.000 0.467 388 N N 1.108 119.866 118.700 0.096 0.000 2.244 388 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 388 N C 1.879 177.466 175.510 0.129 0.000 1.016 388 N CA 1.370 54.475 53.050 0.092 0.000 0.866 388 N CB -0.314 38.206 38.487 0.055 0.000 0.980 388 N HN 0.344 nan 8.380 nan 0.000 0.430 389 G N 0.304 109.208 108.800 0.173 0.000 2.404 389 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 389 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 389 G C 1.571 176.571 174.900 0.167 0.000 1.174 389 G CA 0.674 45.908 45.100 0.225 0.000 0.780 389 G HN 0.130 nan 8.290 nan 0.000 0.537 390 V N 0.379 120.462 119.914 0.282 0.000 2.233 390 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 390 V C 2.950 179.082 176.094 0.063 0.000 1.050 390 V CA 2.084 64.496 62.300 0.186 0.000 1.010 390 V CB -0.519 31.442 31.823 0.231 0.000 0.637 390 V HN 0.263 nan 8.190 nan 0.000 0.444 391 Q N -0.894 118.959 119.800 0.088 0.000 2.077 391 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 391 Q C 2.103 178.122 176.000 0.031 0.000 0.989 391 Q CA 2.208 58.044 55.803 0.055 0.000 0.853 391 Q CB -0.636 28.143 28.738 0.069 0.000 0.907 391 Q HN 0.662 nan 8.270 nan 0.000 0.418 392 F N 0.744 120.649 119.950 -0.075 0.000 2.043 392 F HA -0.240 4.286 4.527 -0.000 0.000 0.297 392 F C 2.193 177.883 175.800 -0.184 0.000 1.121 392 F CA 1.583 59.516 58.000 -0.112 0.000 1.199 392 F CB -0.522 38.416 39.000 -0.104 0.000 0.968 392 F HN 0.031 nan 8.300 nan 0.000 0.478 393 I N -0.218 120.225 120.570 -0.212 0.000 2.163 393 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 393 I C 2.408 178.335 176.117 -0.318 0.000 1.085 393 I CA 1.344 62.430 61.300 -0.357 0.000 1.347 393 I CB -0.650 37.123 38.000 -0.380 0.000 1.044 393 I HN 0.310 nan 8.210 nan 0.000 0.408 394 L N 0.499 121.611 121.223 -0.185 0.000 1.990 394 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 394 L C 1.875 178.651 176.870 -0.156 0.000 1.072 394 L CA 1.565 56.339 54.840 -0.110 0.000 0.755 394 L CB -0.657 41.380 42.059 -0.037 0.000 0.889 394 L HN 0.153 nan 8.230 nan 0.000 0.432 398 T N 1.645 116.191 114.554 -0.013 0.000 2.684 398 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 398 T C 1.684 176.404 174.700 0.034 0.000 1.036 398 T CA 1.994 64.141 62.100 0.079 0.000 1.148 398 T CB -0.242 68.678 68.868 0.086 0.000 0.863 398 T HN 0.412 nan 8.240 nan 0.000 0.436 399 A N 0.630 123.411 122.820 -0.064 0.000 1.917 399 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 399 A C 2.071 179.611 177.584 -0.073 0.000 1.182 399 A CA 1.988 53.954 52.037 -0.118 0.000 0.633 399 A CB -1.134 17.654 19.000 -0.353 0.000 0.819 399 A HN 0.628 nan 8.150 nan 0.000 0.448 400 Y N 0.315 120.548 120.300 -0.112 0.000 2.070 400 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 400 Y C 2.100 177.906 175.900 -0.155 0.000 1.148 400 Y CA 1.854 59.912 58.100 -0.070 0.000 1.125 400 Y CB -0.382 38.112 38.460 0.056 0.000 0.975 400 Y HN 0.175 nan 8.280 nan 0.000 0.492 401 L N 1.035 122.142 121.223 -0.193 0.000 1.990 401 L HA -0.316 4.024 4.340 -0.000 0.000 0.213 401 L C 2.143 178.700 176.870 -0.521 0.000 1.072 401 L CA 2.057 56.565 54.840 -0.554 0.000 0.755 401 L CB -1.714 39.800 42.059 -0.909 0.000 0.889 401 L HN 0.436 nan 8.230 nan 0.000 0.432 402 N N -0.389 118.180 118.700 -0.218 0.000 2.104 402 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 402 N C 1.752 177.193 175.510 -0.115 0.000 1.024 402 N CA 0.911 53.948 53.050 -0.023 0.000 0.853 402 N CB -0.121 38.420 38.487 0.090 0.000 1.008 402 N HN 0.311 nan 8.380 nan 0.000 0.424 403 E N 1.209 121.300 120.200 -0.182 0.000 2.058 403 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 403 E C 2.197 178.657 176.600 -0.235 0.000 0.997 403 E CA 0.541 56.827 56.400 -0.190 0.000 0.801 403 E CB -0.307 29.264 29.700 -0.215 0.000 0.746 403 E HN 0.378 nan 8.360 nan 0.000 0.450 404 L N 0.402 121.403 121.223 -0.370 0.000 2.191 404 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 404 L C 2.757 179.501 176.870 -0.210 0.000 1.103 404 L CA 1.114 55.751 54.840 -0.339 0.000 0.769 404 L CB -0.297 41.483 42.059 -0.465 0.000 0.908 404 L HN 0.202 nan 8.230 nan 0.000 0.438 405 Q N 0.051 119.750 119.800 -0.170 0.000 2.049 405 Q HA -0.201 4.139 4.340 -0.000 0.000 0.198 405 Q C 1.658 177.625 176.000 -0.054 0.000 0.971 405 Q CA 1.637 57.395 55.803 -0.075 0.000 0.833 405 Q CB 0.197 28.943 28.738 0.014 0.000 0.896 405 Q HN 0.408 nan 8.270 nan 0.000 0.434 406 D N 0.104 120.470 120.400 -0.056 0.000 2.117 406 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 406 D C 1.928 178.197 176.300 -0.051 0.000 0.987 406 D CA 1.657 55.632 54.000 -0.041 0.000 0.829 406 D CB -0.290 40.488 40.800 -0.038 0.000 0.961 406 D HN 0.341 nan 8.370 nan 0.000 0.460 407 S N -0.792 114.863 115.700 -0.075 0.000 2.555 407 S HA 0.173 4.643 4.470 -0.000 0.000 0.230 407 S C 1.691 176.253 174.600 -0.063 0.000 0.978 407 S CA 0.625 58.783 58.200 -0.071 0.000 0.934 407 S CB -0.098 63.047 63.200 -0.092 0.000 0.766 407 S HN 0.362 nan 8.310 nan 0.000 0.533 408 G N 0.334 109.097 108.800 -0.062 0.000 2.149 408 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.235 408 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.235 408 G C 0.642 175.505 174.900 -0.062 0.000 1.018 408 G CA 0.065 45.135 45.100 -0.051 0.000 0.728 408 G HN 1.081 nan 8.290 nan 0.000 0.508 409 A N -0.715 122.053 122.820 -0.087 0.000 1.956 409 A HA 0.714 5.034 4.320 -0.000 0.000 0.212 409 A C 1.199 178.726 177.584 -0.095 0.000 1.188 409 A CA 1.500 53.477 52.037 -0.099 0.000 0.675 409 A CB 0.054 18.973 19.000 -0.136 0.000 0.845 409 A HN 1.618 nan 8.150 nan 0.000 0.455 410 I N -2.737 117.775 120.570 -0.096 0.000 2.865 410 I HA 0.708 4.878 4.170 -0.000 0.000 0.302 410 I C -0.546 175.554 176.117 -0.028 0.000 1.140 410 I CA -0.651 60.606 61.300 -0.071 0.000 1.021 410 I CB 2.421 40.356 38.000 -0.109 0.000 1.233 410 I HN 0.063 nan 8.210 nan 0.000 0.427 411 T N -0.676 113.880 114.554 0.004 0.000 2.907 411 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 411 T C 0.063 174.799 174.700 0.060 0.000 1.066 411 T CA -0.765 61.351 62.100 0.028 0.000 1.012 411 T CB 1.368 70.241 68.868 0.009 0.000 1.184 411 T HN 0.800 nan 8.240 nan 0.000 0.522 412 N N -0.140 118.594 118.700 0.057 0.000 2.738 412 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 412 N C -1.058 174.511 175.510 0.098 0.000 1.047 412 N CA 0.373 53.452 53.050 0.048 0.000 0.707 412 N CB -1.237 37.263 38.487 0.022 0.000 0.937 412 N HN 0.695 nan 8.380 nan 0.000 0.545 413 F N 1.803 121.738 119.950 -0.025 0.000 2.390 413 F HA 0.345 4.872 4.527 -0.000 0.000 0.361 413 F C 0.216 176.007 175.800 -0.016 0.000 1.124 413 F CA -1.589 56.398 58.000 -0.021 0.000 1.149 413 F CB 0.644 39.625 39.000 -0.031 0.000 1.160 413 F HN -0.056 nan 8.300 nan 0.000 0.501 414 D N 3.745 123.781 120.400 -0.606 0.000 2.443 414 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 414 D C 0.719 176.539 176.300 -0.800 0.000 1.097 414 D CA -0.074 53.582 54.000 -0.573 0.000 0.865 414 D CB 1.220 41.869 40.800 -0.251 0.000 1.034 414 D HN 0.522 nan 8.370 nan 0.000 0.511 415 S N 1.671 116.832 115.700 -0.900 0.000 2.484 415 S HA -0.186 4.284 4.470 -0.000 0.000 0.250 415 S C 1.536 175.986 174.600 -0.249 0.000 0.995 415 S CA 1.300 59.164 58.200 -0.560 0.000 0.967 415 S CB -0.139 62.901 63.200 -0.267 0.000 0.752 415 S HN 0.605 nan 8.310 nan 0.000 0.517 416 T N 1.946 116.367 114.554 -0.222 0.000 2.824 416 T HA 0.234 4.584 4.350 -0.000 0.000 0.238 416 T C 1.215 175.876 174.700 -0.065 0.000 1.067 416 T CA 0.821 62.856 62.100 -0.109 0.000 1.286 416 T CB -0.250 68.564 68.868 -0.090 0.000 0.980 416 T HN 0.378 nan 8.240 nan 0.000 0.414 417 A N 1.302 124.086 122.820 -0.060 0.000 3.245 417 A HA 0.470 4.790 4.320 -0.000 0.000 0.282 417 A C 0.054 177.650 177.584 0.019 0.000 1.417 417 A CA -0.304 51.730 52.037 -0.006 0.000 1.149 417 A CB -0.259 18.742 19.000 0.002 0.000 1.155 417 A HN 0.347 nan 8.150 nan 0.000 0.602 418 D N -0.925 119.497 120.400 0.037 0.000 2.368 418 D HA 0.158 4.798 4.640 -0.000 0.000 0.305 418 D C -0.693 175.727 176.300 0.200 0.000 1.143 418 D CA 0.264 54.339 54.000 0.125 0.000 0.847 418 D CB 0.730 41.604 40.800 0.123 0.000 1.357 418 D HN 0.450 nan 8.370 nan 0.000 0.526 419 I N 1.357 122.025 120.570 0.164 0.000 2.571 419 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 419 I C -1.408 174.769 176.117 0.100 0.000 1.115 419 I CA -0.134 61.263 61.300 0.161 0.000 1.045 419 I CB 1.833 39.986 38.000 0.255 0.000 1.238 419 I HN -0.060 nan 8.210 nan 0.000 0.424 420 T N 4.447 119.050 114.554 0.081 0.000 2.933 420 T HA 0.862 5.212 4.350 -0.000 0.000 0.305 420 T C -1.195 173.548 174.700 0.072 0.000 1.092 420 T CA -0.715 61.429 62.100 0.074 0.000 1.008 420 T CB 1.465 70.383 68.868 0.083 0.000 1.102 420 T HN 0.396 nan 8.240 nan 0.000 0.469 421 V N 2.149 122.109 119.914 0.076 0.000 2.735 421 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 421 V C 0.067 176.237 176.094 0.126 0.000 1.061 421 V CA -0.626 61.733 62.300 0.098 0.000 0.913 421 V CB 1.621 33.492 31.823 0.080 0.000 1.005 421 V HN 1.401 nan 8.190 nan 0.000 0.428 422 S N 3.569 119.362 115.700 0.155 0.000 2.819 422 S HA 0.772 5.242 4.470 -0.000 0.000 0.299 422 S C -1.468 173.210 174.600 0.129 0.000 1.192 422 S CA -0.913 57.367 58.200 0.134 0.000 0.847 422 S CB 1.532 64.783 63.200 0.086 0.000 1.224 422 S HN 0.368 nan 8.310 nan 0.000 0.537 423 L N 2.266 123.517 121.223 0.046 0.000 2.357 423 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 423 L C 1.149 177.988 176.870 -0.051 0.000 1.080 423 L CA -0.258 54.550 54.840 -0.052 0.000 0.803 423 L CB 0.613 42.631 42.059 -0.069 0.000 1.174 423 L HN 0.972 nan 8.230 nan 0.000 0.443 424 N N 2.037 120.674 118.700 -0.106 0.000 2.678 424 N HA -0.135 4.605 4.740 -0.000 0.000 0.199 424 N C 0.856 176.337 175.510 -0.047 0.000 1.353 424 N CA 0.488 53.497 53.050 -0.069 0.000 0.916 424 N CB -0.162 38.266 38.487 -0.098 0.000 1.057 424 N HN 0.521 nan 8.380 nan 0.000 0.449 425 N N -0.872 117.805 118.700 -0.039 0.000 2.927 425 N HA -0.249 4.491 4.740 -0.000 0.000 0.220 425 N C -0.450 175.041 175.510 -0.033 0.000 0.845 425 N CA 1.446 54.480 53.050 -0.026 0.000 1.089 425 N CB -1.103 37.374 38.487 -0.016 0.000 0.994 425 N HN 0.498 nan 8.380 nan 0.000 0.616 426 N N 0.836 119.508 118.700 -0.046 0.000 2.200 426 N HA 0.113 4.853 4.740 -0.000 0.000 0.224 426 N C 0.625 176.096 175.510 -0.066 0.000 1.179 426 N CA 0.859 53.881 53.050 -0.046 0.000 0.877 426 N CB 0.844 39.307 38.487 -0.041 0.000 1.072 426 N HN 0.293 nan 8.380 nan 0.000 0.519 427 V N 0.283 120.145 119.914 -0.086 0.000 4.931 427 V HA -0.256 3.864 4.120 -0.000 0.000 0.254 427 V C 0.135 176.139 176.094 -0.150 0.000 0.620 427 V CA 1.784 64.011 62.300 -0.122 0.000 0.715 427 V CB -2.142 29.632 31.823 -0.081 0.000 0.589 427 V HN 0.469 nan 8.190 nan 0.000 0.982 428 D N -1.052 119.253 120.400 -0.158 0.000 2.540 428 D HA 0.496 5.136 4.640 -0.000 0.000 0.229 428 D C 0.589 176.780 176.300 -0.181 0.000 1.250 428 D CA 0.697 54.613 54.000 -0.141 0.000 0.817 428 D CB 1.147 41.902 40.800 -0.074 0.000 1.060 428 D HN 1.373 nan 8.370 nan 0.000 0.508 429 G N -0.395 108.224 108.800 -0.302 0.000 2.559 429 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 429 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 429 G C -1.951 172.663 174.900 -0.476 0.000 1.424 429 G CA -0.954 43.963 45.100 -0.305 0.000 0.786 429 G HN -0.012 nan 8.290 nan 0.000 0.485 430 F N -0.257 119.704 119.950 0.018 0.000 2.480 430 F HA 0.699 5.226 4.527 0.000 0.000 0.329 430 F C 0.446 176.253 175.800 0.011 0.000 1.091 430 F CA -0.760 57.253 58.000 0.022 0.000 0.972 430 F CB 2.239 41.260 39.000 0.034 0.000 1.150 430 F HN 0.128 nan 8.300 nan 0.000 0.467 431 I N 3.152 123.837 120.570 0.192 0.000 2.406 431 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 431 I C -1.106 175.077 176.117 0.109 0.000 0.999 431 I CA -0.909 60.456 61.300 0.109 0.000 1.124 431 I CB 1.812 39.855 38.000 0.072 0.000 1.289 431 I HN 0.200 nan 8.210 nan 0.000 0.441 432 V N 6.157 126.111 119.914 0.067 0.000 2.376 432 V HA 0.326 4.446 4.120 -0.000 0.000 0.287 432 V C -0.242 175.852 176.094 -0.000 0.000 1.015 432 V CA -0.649 61.676 62.300 0.043 0.000 0.834 432 V CB 1.243 33.084 31.823 0.029 0.000 1.001 432 V HN 0.717 nan 8.190 nan 0.000 0.428 433 N N 5.045 123.742 118.700 -0.006 0.000 2.430 433 N HA 0.724 5.464 4.740 -0.000 0.000 0.292 433 N C -0.974 174.475 175.510 -0.101 0.000 1.051 433 N CA -0.766 52.217 53.050 -0.112 0.000 0.917 433 N CB 1.605 40.082 38.487 -0.018 0.000 1.164 433 N HN 0.769 nan 8.380 nan 0.000 0.484 434 Q N 0.019 119.695 119.800 -0.208 0.000 2.386 434 Q HA 0.422 4.762 4.340 -0.000 0.000 0.274 434 Q C -1.721 174.248 176.000 -0.051 0.000 1.011 434 Q CA -0.971 54.801 55.803 -0.052 0.000 0.867 434 Q CB 1.603 30.356 28.738 0.024 0.000 1.409 434 Q HN 0.253 nan 8.270 nan 0.000 0.395 435 S N 2.728 118.474 115.700 0.077 0.000 2.520 435 S HA 0.497 4.967 4.470 -0.000 0.000 0.324 435 S C -0.315 174.365 174.600 0.132 0.000 1.069 435 S CA -0.564 57.717 58.200 0.134 0.000 1.121 435 S CB 0.252 63.563 63.200 0.184 0.000 0.971 435 S HN 0.409 nan 8.310 nan 0.000 0.463 436 I N 2.272 122.896 120.570 0.091 0.000 2.707 436 I HA 0.510 4.680 4.170 -0.000 0.000 0.309 436 I C 0.399 176.569 176.117 0.090 0.000 1.001 436 I CA -0.930 60.402 61.300 0.052 0.000 1.129 436 I CB 1.411 39.376 38.000 -0.057 0.000 1.308 436 I HN 0.564 nan 8.210 nan 0.000 0.466 437 E N 5.176 125.413 120.200 0.061 0.000 2.279 437 E HA 0.419 4.769 4.350 -0.000 0.000 0.252 437 E C -2.638 173.984 176.600 0.037 0.000 0.894 437 E CA -1.862 54.579 56.400 0.068 0.000 0.785 437 E CB 2.151 31.863 29.700 0.019 0.000 1.237 437 E HN 0.229 nan 8.360 nan 0.000 0.418 438 P HA -0.074 nan 4.420 nan 0.000 0.268 438 P C 1.176 178.468 177.300 -0.013 0.000 1.204 438 P CA -0.147 62.938 63.100 -0.025 0.000 0.768 438 P CB 0.888 32.544 31.700 -0.072 0.000 0.842 439 V N 1.967 121.862 119.914 -0.032 0.000 2.313 439 V HA -0.320 3.800 4.120 -0.000 0.000 0.243 439 V C 0.543 176.629 176.094 -0.013 0.000 0.999 439 V CA 1.964 64.249 62.300 -0.024 0.000 1.083 439 V CB -1.819 29.986 31.823 -0.030 0.000 0.738 439 V HN 0.415 nan 8.190 nan 0.000 0.510 440 D N 2.352 122.743 120.400 -0.015 0.000 2.517 440 D HA 0.526 5.166 4.640 -0.000 0.000 0.220 440 D C 0.229 176.526 176.300 -0.004 0.000 1.158 440 D CA 1.116 55.111 54.000 -0.009 0.000 0.992 440 D CB 0.006 40.802 40.800 -0.007 0.000 1.058 440 D HN 0.980 nan 8.370 nan 0.000 0.516 441 S N -0.718 114.983 115.700 0.002 0.000 2.240 441 S HA 0.243 4.713 4.470 -0.000 0.000 0.234 441 S C 0.283 174.874 174.600 -0.015 0.000 0.850 441 S CA -1.189 57.019 58.200 0.013 0.000 1.015 441 S CB -0.014 63.227 63.200 0.069 0.000 1.268 441 S HN 0.243 nan 8.310 nan 0.000 0.384 442 G N 1.676 110.456 108.800 -0.034 0.000 2.764 442 G HA2 0.403 4.363 3.960 -0.000 0.000 0.278 442 G HA3 0.403 4.363 3.960 -0.000 0.000 0.278 442 G C -0.029 174.801 174.900 -0.116 0.000 0.686 442 G CA 0.295 45.359 45.100 -0.059 0.000 2.105 442 G HN 0.913 nan 8.290 nan 0.000 0.562 443 E N 0.824 120.910 120.200 -0.190 0.000 2.597 443 E HA 0.138 4.488 4.350 -0.000 0.000 0.310 443 E C -0.841 175.407 176.600 -0.588 0.000 0.970 443 E CA -0.715 55.449 56.400 -0.393 0.000 0.819 443 E CB 1.193 30.577 29.700 -0.527 0.000 1.267 443 E HN 0.185 nan 8.360 nan 0.000 0.411 444 K N 3.429 123.577 120.400 -0.420 0.000 2.234 444 K HA 0.371 4.691 4.320 -0.000 0.000 0.282 444 K C -0.916 175.455 176.600 -0.381 0.000 1.039 444 K CA -0.302 55.822 56.287 -0.271 0.000 0.928 444 K CB 0.668 33.126 32.500 -0.071 0.000 1.039 444 K HN 0.206 nan 8.250 nan 0.000 0.470 445 F N 1.894 121.863 119.950 0.032 0.000 2.422 445 F HA 0.236 4.763 4.527 -0.000 0.000 0.333 445 F C -0.014 175.921 175.800 0.225 0.000 1.095 445 F CA -0.936 57.134 58.000 0.117 0.000 1.038 445 F CB 0.712 39.709 39.000 -0.006 0.000 1.156 445 F HN 0.400 nan 8.300 nan 0.000 0.483 446 Y N 3.012 123.549 120.300 0.395 0.000 2.326 446 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 446 Y C -1.563 174.668 175.900 0.552 0.000 1.023 446 Y CA -0.893 57.416 58.100 0.348 0.000 1.143 446 Y CB 0.458 39.051 38.460 0.221 0.000 1.183 446 Y HN 0.437 nan 8.280 nan 0.000 0.485 447 F N 3.459 123.228 119.950 -0.302 0.000 2.547 447 F HA 0.439 4.966 4.527 0.000 0.000 0.316 447 F C -0.418 175.167 175.800 -0.359 0.000 1.121 447 F CA -0.893 56.998 58.000 -0.180 0.000 0.911 447 F CB 2.289 41.255 39.000 -0.058 0.000 1.179 447 F HN 0.373 nan 8.300 nan 0.000 0.443 448 T N 2.782 117.200 114.554 -0.226 0.000 2.890 448 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 448 T C -0.960 173.672 174.700 -0.114 0.000 0.993 448 T CA -0.217 61.796 62.100 -0.146 0.000 0.979 448 T CB 0.611 69.463 68.868 -0.026 0.000 0.967 448 T HN 0.554 nan 8.240 nan 0.000 0.441 449 T N 4.602 119.118 114.554 -0.065 0.000 2.829 449 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 449 T C -0.746 173.941 174.700 -0.020 0.000 0.999 449 T CA -0.675 61.391 62.100 -0.058 0.000 0.983 449 T CB 1.635 70.475 68.868 -0.047 0.000 0.968 449 T HN 0.719 nan 8.240 nan 0.000 0.446 450 E N 2.340 122.526 120.200 -0.023 0.000 2.171 450 E HA 0.570 4.920 4.350 -0.000 0.000 0.271 450 E C -1.415 175.189 176.600 0.006 0.000 0.916 450 E CA -0.705 55.699 56.400 0.007 0.000 0.774 450 E CB 1.058 30.757 29.700 -0.002 0.000 1.128 450 E HN 0.315 nan 8.360 nan 0.000 0.403 451 V N 4.774 124.721 119.914 0.054 0.000 2.487 451 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 451 V C -0.420 175.725 176.094 0.086 0.000 1.028 451 V CA -0.871 61.461 62.300 0.053 0.000 0.860 451 V CB 1.647 33.517 31.823 0.079 0.000 0.991 451 V HN 0.636 nan 8.190 nan 0.000 0.427 452 K N 3.699 124.123 120.400 0.041 0.000 2.211 452 K HA 0.491 4.811 4.320 -0.000 0.000 0.275 452 K C 0.886 177.540 176.600 0.089 0.000 1.024 452 K CA -0.558 55.757 56.287 0.047 0.000 0.887 452 K CB 1.711 34.231 32.500 0.034 0.000 1.084 452 K HN 0.550 nan 8.250 nan 0.000 0.463 453 L N 1.913 123.187 121.223 0.086 0.000 2.197 453 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 453 L C 0.191 177.137 176.870 0.128 0.000 1.095 453 L CA 1.610 56.522 54.840 0.120 0.000 0.764 453 L CB -0.114 41.986 42.059 0.070 0.000 0.897 453 L HN 0.614 nan 8.230 nan 0.000 0.436 454 E N -0.425 119.843 120.200 0.113 0.000 2.460 454 E HA 0.202 4.552 4.350 -0.000 0.000 0.249 454 E C -0.891 175.786 176.600 0.128 0.000 0.962 454 E CA -0.319 56.146 56.400 0.110 0.000 0.787 454 E CB 0.986 30.713 29.700 0.044 0.000 1.341 454 E HN 0.223 nan 8.360 nan 0.000 0.407 455 H N 0.000 119.077 119.070 0.012 0.000 2.539 455 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 455 H CA 0.000 56.052 56.048 0.007 0.000 1.023 455 H CB 0.000 29.766 29.762 0.006 0.000 1.292 455 H HN 0.000 nan 8.280 nan 0.000 0.496