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 3edm_1_C DATA FIRST_RESID 2 DATA SEQUENCE QRFTNRTIVV AGAGRDIGRA CAIRFAQEGA NVVLTYNGAA EGAATAVAEI DATA SEQUENCE EKLGRSALAI KADLTNAAEV EAAISAAADK FGEIHGLVHV AGGLIARKTI DATA SEQUENCE AEMDEAFWHQ VLDVNLTSLF LTAKTALPKM AKGGAIVTFS SQAGRDGGGP DATA SEQUENCE GALAYATSKG AVMTFTRGLA KEVGPKIRVN AVCPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXGSSEDVA GLVAFLASDD AAYVTGACYD ING 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 2 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 2 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 3 R N -0.703 119.743 120.500 -0.089 0.000 2.127 3 R HA 0.066 4.406 4.340 -0.000 0.000 0.238 3 R C 0.283 176.232 176.300 -0.585 0.000 1.134 3 R CA 1.741 57.637 56.100 -0.340 0.000 0.975 3 R CB -0.034 30.009 30.300 -0.429 0.000 0.865 3 R HN 0.521 nan 8.270 nan 0.000 0.447 4 F N -0.308 119.622 119.950 -0.033 0.000 2.791 4 F HA 0.194 4.721 4.527 0.000 0.000 0.308 4 F C 0.148 175.894 175.800 -0.090 0.000 1.138 4 F CA -0.425 57.526 58.000 -0.082 0.000 1.294 4 F CB 0.784 39.783 39.000 -0.000 0.000 0.975 4 F HN -0.298 nan 8.300 nan 0.000 0.512 5 T N 2.462 117.022 114.554 0.011 0.000 2.793 5 T HA -0.038 4.312 4.350 -0.000 0.000 0.289 5 T C 0.587 175.274 174.700 -0.023 0.000 0.956 5 T CA 0.414 62.513 62.100 -0.001 0.000 1.177 5 T CB -0.190 68.669 68.868 -0.016 0.000 0.897 5 T HN 0.370 nan 8.240 nan 0.000 0.533 6 N N 2.310 120.998 118.700 -0.019 0.000 2.747 6 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 6 N C -0.311 175.171 175.510 -0.046 0.000 1.107 6 N CA 0.831 53.863 53.050 -0.030 0.000 0.707 6 N CB -0.590 37.888 38.487 -0.016 0.000 1.054 6 N HN 0.588 nan 8.380 nan 0.000 0.555 7 R N -0.007 120.459 120.500 -0.056 0.000 2.664 7 R HA 0.528 4.868 4.340 -0.000 0.000 0.286 7 R C -0.027 176.203 176.300 -0.118 0.000 0.967 7 R CA -0.436 55.624 56.100 -0.068 0.000 0.933 7 R CB 1.299 31.539 30.300 -0.101 0.000 1.146 7 R HN -0.094 nan 8.270 nan 0.000 0.468 8 T N 3.366 117.859 114.554 -0.102 0.000 2.771 8 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 8 T C 0.096 174.703 174.700 -0.156 0.000 0.982 8 T CA -0.533 61.453 62.100 -0.189 0.000 0.978 8 T CB 0.781 69.590 68.868 -0.098 0.000 0.930 8 T HN 0.235 nan 8.240 nan 0.000 0.447 9 I N 3.382 123.790 120.570 -0.270 0.000 2.433 9 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 9 I C -0.099 175.886 176.117 -0.220 0.000 1.001 9 I CA -1.103 59.989 61.300 -0.348 0.000 1.119 9 I CB 1.627 39.154 38.000 -0.787 0.000 1.289 9 I HN 0.301 nan 8.210 nan 0.000 0.438 10 V N 6.709 126.539 119.914 -0.141 0.000 2.383 10 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 10 V C 0.178 176.237 176.094 -0.059 0.000 1.036 10 V CA -0.587 61.676 62.300 -0.061 0.000 0.889 10 V CB 1.914 33.728 31.823 -0.015 0.000 0.985 10 V HN 0.446 nan 8.190 nan 0.000 0.459 11 V N 5.188 125.087 119.914 -0.024 0.000 2.311 11 V HA 0.544 4.664 4.120 -0.000 0.000 0.275 11 V C 0.563 176.654 176.094 -0.004 0.000 1.022 11 V CA -0.585 61.723 62.300 0.013 0.000 0.830 11 V CB 1.359 33.218 31.823 0.060 0.000 1.012 11 V HN 0.932 nan 8.190 nan 0.000 0.452 12 A N 3.996 126.796 122.820 -0.032 0.000 2.310 12 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 12 A C 1.001 178.478 177.584 -0.179 0.000 1.269 12 A CA 0.357 52.333 52.037 -0.102 0.000 0.909 12 A CB -0.168 18.760 19.000 -0.121 0.000 1.144 12 A HN 1.975 nan 8.150 nan 0.000 0.540 13 G N 1.204 109.936 108.800 -0.113 0.000 2.742 13 G HA2 0.257 4.217 3.960 -0.000 0.000 0.257 13 G HA3 0.257 4.217 3.960 -0.000 0.000 0.257 13 G C 0.246 175.109 174.900 -0.061 0.000 1.143 13 G CA -0.080 44.957 45.100 -0.105 0.000 1.064 13 G HN 2.045 nan 8.290 nan 0.000 0.529 14 A N -0.250 122.574 122.820 0.006 0.000 2.637 14 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 14 A C 1.778 179.374 177.584 0.019 0.000 1.216 14 A CA 1.170 53.215 52.037 0.013 0.000 0.956 14 A CB 0.224 19.246 19.000 0.037 0.000 1.174 14 A HN 1.662 nan 8.150 nan 0.000 0.525 15 G N -0.999 107.814 108.800 0.022 0.000 2.796 15 G HA2 0.436 4.396 3.960 -0.000 0.000 0.210 15 G HA3 0.436 4.396 3.960 -0.000 0.000 0.210 15 G C 0.737 175.616 174.900 -0.034 0.000 1.146 15 G CA 0.980 46.074 45.100 -0.010 0.000 0.779 15 G HN 0.900 nan 8.290 nan 0.000 0.535 16 R N -1.432 119.048 120.500 -0.032 0.000 2.817 16 R HA 0.719 5.059 4.340 -0.000 0.000 0.268 16 R C 0.657 176.931 176.300 -0.044 0.000 1.027 16 R CA 1.174 57.251 56.100 -0.038 0.000 0.928 16 R CB -0.534 29.744 30.300 -0.037 0.000 1.228 16 R HN 0.856 nan 8.270 nan 0.000 0.469 17 D N 0.045 120.422 120.400 -0.038 0.000 4.092 17 D HA -0.290 4.350 4.640 -0.000 0.000 0.241 17 D C 1.439 177.714 176.300 -0.041 0.000 0.686 17 D CA 2.743 56.720 54.000 -0.037 0.000 0.904 17 D CB -1.252 39.522 40.800 -0.043 0.000 0.399 17 D HN 1.020 nan 8.370 nan 0.000 0.335 18 I N 1.244 121.775 120.570 -0.064 0.000 2.286 18 I HA 0.167 4.337 4.170 -0.000 0.000 0.245 18 I C 3.313 179.396 176.117 -0.057 0.000 1.104 18 I CA 1.673 62.937 61.300 -0.061 0.000 1.397 18 I CB -0.731 37.208 38.000 -0.102 0.000 1.072 18 I HN 0.642 nan 8.210 nan 0.000 0.417 19 G N 0.472 109.214 108.800 -0.097 0.000 2.422 19 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 19 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 19 G C 1.800 176.700 174.900 -0.000 0.000 1.146 19 G CA 0.547 45.617 45.100 -0.050 0.000 0.769 19 G HN 0.267 nan 8.290 nan 0.000 0.547 20 R N 0.318 120.809 120.500 -0.015 0.000 2.075 20 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 20 R C 2.913 179.212 176.300 -0.001 0.000 1.126 20 R CA 1.275 57.371 56.100 -0.005 0.000 0.963 20 R CB -0.320 29.968 30.300 -0.020 0.000 0.858 20 R HN 0.282 nan 8.270 nan 0.000 0.435 21 A N 0.301 123.115 122.820 -0.010 0.000 1.933 21 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 21 A C 2.435 180.000 177.584 -0.032 0.000 1.175 21 A CA 1.546 53.572 52.037 -0.018 0.000 0.628 21 A CB -0.890 18.101 19.000 -0.016 0.000 0.814 21 A HN 0.567 nan 8.150 nan 0.000 0.444 22 C N -1.083 118.215 119.300 -0.005 0.000 2.436 22 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 22 C C 3.341 178.373 174.990 0.070 0.000 1.241 22 C CA 0.941 59.949 59.018 -0.017 0.000 1.721 22 C CB -1.353 26.480 27.740 0.156 0.000 2.043 22 C HN 0.713 nan 8.230 nan 0.000 0.472 23 A N -0.036 122.866 122.820 0.136 0.000 1.940 23 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 23 A C 1.979 179.621 177.584 0.096 0.000 1.176 23 A CA 1.742 53.874 52.037 0.158 0.000 0.631 23 A CB -0.547 18.503 19.000 0.084 0.000 0.814 23 A HN 0.625 nan 8.150 nan 0.000 0.446 24 I N -1.388 119.200 120.570 0.031 0.000 2.162 24 I HA -0.194 3.976 4.170 -0.000 0.000 0.238 24 I C 2.588 178.693 176.117 -0.019 0.000 1.076 24 I CA 1.509 62.813 61.300 0.007 0.000 1.353 24 I CB -0.241 37.755 38.000 -0.006 0.000 1.063 24 I HN 0.312 nan 8.210 nan 0.000 0.408 25 R N 1.130 121.577 120.500 -0.088 0.000 2.134 25 R HA -0.253 4.087 4.340 -0.000 0.000 0.248 25 R C 2.031 178.228 176.300 -0.170 0.000 1.143 25 R CA 2.104 58.106 56.100 -0.162 0.000 0.957 25 R CB -0.933 29.192 30.300 -0.291 0.000 0.867 25 R HN 0.182 nan 8.270 nan 0.000 0.441 26 F N 0.195 120.071 119.950 -0.124 0.000 2.134 26 F HA -0.019 4.507 4.527 -0.000 0.000 0.299 26 F C 2.475 178.199 175.800 -0.127 0.000 1.097 26 F CA 1.357 59.209 58.000 -0.246 0.000 1.264 26 F CB -1.088 37.698 39.000 -0.358 0.000 1.001 26 F HN 0.223 nan 8.300 nan 0.000 0.479 27 A N -0.239 122.640 122.820 0.098 0.000 1.865 27 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 27 A C 2.107 179.722 177.584 0.051 0.000 1.191 27 A CA 1.849 53.916 52.037 0.050 0.000 0.623 27 A CB -1.039 17.979 19.000 0.031 0.000 0.826 27 A HN 0.467 nan 8.150 nan 0.000 0.444 28 Q N -0.561 119.262 119.800 0.038 0.000 2.325 28 Q HA -0.194 4.145 4.340 -0.000 0.000 0.211 28 Q C 0.900 176.940 176.000 0.067 0.000 0.988 28 Q CA 1.547 57.372 55.803 0.037 0.000 0.887 28 Q CB -0.123 28.625 28.738 0.016 0.000 0.915 28 Q HN 0.760 nan 8.270 nan 0.000 0.440 29 E N -1.612 118.658 120.200 0.117 0.000 2.548 29 E HA 0.176 4.526 4.350 -0.000 0.000 0.206 29 E C 0.488 177.201 176.600 0.189 0.000 1.005 29 E CA 0.296 56.806 56.400 0.183 0.000 0.951 29 E CB 1.202 31.108 29.700 0.344 0.000 1.035 29 E HN 0.419 nan 8.360 nan 0.000 0.470 30 G N 1.300 110.174 108.800 0.123 0.000 2.168 30 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.197 30 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.197 30 G C 0.335 175.267 174.900 0.053 0.000 0.997 30 G CA -0.138 45.009 45.100 0.079 0.000 0.658 30 G HN 0.404 nan 8.290 nan 0.000 0.513 31 A N -0.091 122.764 122.820 0.058 0.000 2.340 31 A HA 0.675 4.995 4.320 -0.000 0.000 0.268 31 A C 0.372 177.867 177.584 -0.148 0.000 1.100 31 A CA 0.032 52.047 52.037 -0.036 0.000 0.803 31 A CB 0.232 19.184 19.000 -0.079 0.000 1.043 31 A HN 0.542 nan 8.150 nan 0.000 0.488 32 N N -0.128 118.388 118.700 -0.306 0.000 2.497 32 N HA 0.436 5.176 4.740 -0.000 0.000 0.271 32 N C -1.139 174.043 175.510 -0.547 0.000 1.142 32 N CA -0.255 52.419 53.050 -0.627 0.000 0.965 32 N CB 1.327 39.038 38.487 -1.294 0.000 1.077 32 N HN 0.321 nan 8.380 nan 0.000 0.462 33 V N 2.562 122.255 119.914 -0.369 0.000 2.483 33 V HA 0.288 4.407 4.120 -0.000 0.000 0.297 33 V C -0.211 175.888 176.094 0.009 0.000 1.027 33 V CA -0.862 61.343 62.300 -0.158 0.000 0.855 33 V CB 1.728 33.516 31.823 -0.057 0.000 0.995 33 V HN 0.336 nan 8.190 nan 0.000 0.424 34 V N 6.339 126.278 119.914 0.042 0.000 2.439 34 V HA 0.501 4.621 4.120 -0.000 0.000 0.282 34 V C -0.384 175.750 176.094 0.066 0.000 1.039 34 V CA -0.478 61.892 62.300 0.117 0.000 0.913 34 V CB 1.449 33.354 31.823 0.136 0.000 0.983 34 V HN 0.616 nan 8.190 nan 0.000 0.460 35 L N 4.835 126.111 121.223 0.089 0.000 2.313 35 L HA 0.613 4.952 4.340 -0.000 0.000 0.283 35 L C 0.474 177.411 176.870 0.112 0.000 1.013 35 L CA 0.011 54.905 54.840 0.090 0.000 0.816 35 L CB 2.044 44.165 42.059 0.103 0.000 1.236 35 L HN 0.834 nan 8.230 nan 0.000 0.419 36 T N -0.007 114.586 114.554 0.065 0.000 2.902 36 T HA 0.780 5.130 4.350 -0.000 0.000 0.283 36 T C -0.655 174.094 174.700 0.082 0.000 1.009 36 T CA -0.495 61.614 62.100 0.015 0.000 1.051 36 T CB 1.291 70.127 68.868 -0.054 0.000 0.999 36 T HN 0.479 nan 8.240 nan 0.000 0.474 37 Y N 0.375 120.656 120.300 -0.031 0.000 2.597 37 Y HA 0.729 5.279 4.550 -0.000 0.000 0.340 37 Y C -0.036 175.845 175.900 -0.032 0.000 1.097 37 Y CA -1.318 56.760 58.100 -0.037 0.000 1.037 37 Y CB 1.396 39.839 38.460 -0.029 0.000 1.305 37 Y HN 0.556 nan 8.280 nan 0.000 0.463 38 N N 0.112 118.803 118.700 -0.015 0.000 2.143 38 N HA 0.266 5.006 4.740 -0.000 0.000 0.222 38 N C 0.227 175.788 175.510 0.084 0.000 1.264 38 N CA 0.527 53.539 53.050 -0.063 0.000 0.897 38 N CB 0.924 39.372 38.487 -0.065 0.000 1.092 38 N HN 1.102 nan 8.380 nan 0.000 0.516 39 G N -0.342 108.581 108.800 0.206 0.000 2.543 39 G HA2 0.570 4.529 3.960 -0.000 0.000 0.267 39 G HA3 0.570 4.529 3.960 -0.000 0.000 0.267 39 G C -0.400 174.611 174.900 0.186 0.000 1.406 39 G CA -0.151 45.038 45.100 0.148 0.000 1.048 39 G HN 0.282 nan 8.290 nan 0.000 0.548 40 A N -1.134 121.732 122.820 0.077 0.000 2.565 40 A HA 0.441 4.761 4.320 -0.000 0.000 0.237 40 A C 1.527 179.068 177.584 -0.071 0.000 1.053 40 A CA 0.774 52.828 52.037 0.028 0.000 0.755 40 A CB 0.117 19.113 19.000 -0.007 0.000 0.980 40 A HN 1.670 nan 8.150 nan 0.000 0.506 41 A N 1.592 124.324 122.820 -0.147 0.000 2.238 41 A HA 0.390 4.709 4.320 -0.000 0.000 0.208 41 A C 1.847 179.194 177.584 -0.395 0.000 1.177 41 A CA 1.382 53.099 52.037 -0.534 0.000 0.804 41 A CB -0.917 17.868 19.000 -0.358 0.000 0.823 41 A HN 1.230 nan 8.150 nan 0.000 0.482 42 E N -0.147 119.926 120.200 -0.211 0.000 2.021 42 E HA -0.132 4.218 4.350 -0.000 0.000 0.200 42 E C 2.290 178.798 176.600 -0.154 0.000 1.015 42 E CA 1.760 58.074 56.400 -0.144 0.000 0.824 42 E CB -1.705 27.943 29.700 -0.088 0.000 0.762 42 E HN 0.697 nan 8.360 nan 0.000 0.454 43 G N 0.379 109.092 108.800 -0.145 0.000 2.469 43 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.219 43 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.219 43 G C 2.016 176.839 174.900 -0.128 0.000 1.150 43 G CA 2.276 47.309 45.100 -0.112 0.000 0.763 43 G HN 1.013 nan 8.290 nan 0.000 0.561 44 A N 0.748 123.437 122.820 -0.218 0.000 1.968 44 A HA 0.425 4.745 4.320 -0.000 0.000 0.217 44 A C 2.733 180.232 177.584 -0.142 0.000 1.169 44 A CA 1.968 53.892 52.037 -0.189 0.000 0.638 44 A CB -0.503 18.307 19.000 -0.318 0.000 0.812 44 A HN 0.707 nan 8.150 nan 0.000 0.446 45 A N -0.721 121.992 122.820 -0.178 0.000 1.930 45 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 45 A C 2.254 179.801 177.584 -0.062 0.000 1.176 45 A CA 1.977 53.955 52.037 -0.099 0.000 0.632 45 A CB -1.217 17.723 19.000 -0.100 0.000 0.819 45 A HN 0.422 nan 8.150 nan 0.000 0.445 46 T N 1.046 115.558 114.554 -0.069 0.000 2.597 46 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 46 T C 2.179 176.860 174.700 -0.031 0.000 1.053 46 T CA 2.204 64.277 62.100 -0.045 0.000 1.165 46 T CB -0.726 68.113 68.868 -0.047 0.000 0.863 46 T HN 0.619 nan 8.240 nan 0.000 0.427 47 A N 0.895 123.695 122.820 -0.034 0.000 1.877 47 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 47 A C 2.660 180.244 177.584 -0.001 0.000 1.186 47 A CA 1.552 53.580 52.037 -0.015 0.000 0.620 47 A CB -1.157 17.835 19.000 -0.013 0.000 0.822 47 A HN 0.355 nan 8.150 nan 0.000 0.443 48 V N -0.148 119.766 119.914 -0.001 0.000 2.392 48 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 48 V C 3.003 179.106 176.094 0.016 0.000 1.059 48 V CA 2.021 64.332 62.300 0.018 0.000 1.051 48 V CB -1.153 30.683 31.823 0.022 0.000 0.658 48 V HN 0.644 nan 8.190 nan 0.000 0.455 49 A N -0.414 122.407 122.820 0.002 0.000 1.873 49 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 49 A C 2.148 179.735 177.584 0.006 0.000 1.186 49 A CA 1.573 53.612 52.037 0.003 0.000 0.616 49 A CB -0.475 18.522 19.000 -0.006 0.000 0.823 49 A HN 0.598 nan 8.150 nan 0.000 0.442 50 E N -0.291 119.910 120.200 0.002 0.000 2.171 50 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 50 E C 1.816 178.422 176.600 0.010 0.000 0.997 50 E CA 1.329 57.731 56.400 0.003 0.000 0.810 50 E CB -0.338 29.361 29.700 -0.000 0.000 0.738 50 E HN 0.722 nan 8.360 nan 0.000 0.467 51 I N 0.657 121.236 120.570 0.015 0.000 2.406 51 I HA -0.173 3.997 4.170 -0.000 0.000 0.249 51 I C 2.099 178.230 176.117 0.024 0.000 1.122 51 I CA 0.873 62.185 61.300 0.020 0.000 1.431 51 I CB -0.063 37.952 38.000 0.026 0.000 1.087 51 I HN 0.021 nan 8.210 nan 0.000 0.424 52 E N 0.900 121.115 120.200 0.026 0.000 2.152 52 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 52 E C 2.016 178.629 176.600 0.021 0.000 0.983 52 E CA 0.704 57.121 56.400 0.029 0.000 0.818 52 E CB 0.102 29.821 29.700 0.031 0.000 0.758 52 E HN 0.276 nan 8.360 nan 0.000 0.467 53 K N 0.404 120.814 120.400 0.016 0.000 2.173 53 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 53 K C 1.662 178.270 176.600 0.014 0.000 1.046 53 K CA 1.011 57.306 56.287 0.012 0.000 0.929 53 K CB -0.047 32.458 32.500 0.008 0.000 0.720 53 K HN 0.181 nan 8.250 nan 0.000 0.453 54 L N -0.966 120.266 121.223 0.016 0.000 2.591 54 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 54 L C 1.093 177.974 176.870 0.018 0.000 1.133 54 L CA 0.375 55.224 54.840 0.016 0.000 0.880 54 L CB -0.023 42.047 42.059 0.017 0.000 1.033 54 L HN 0.373 nan 8.230 nan 0.000 0.450 55 G N 0.858 109.670 108.800 0.020 0.000 2.132 55 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.228 55 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.228 55 G C 0.100 175.016 174.900 0.026 0.000 1.000 55 G CA -0.340 44.774 45.100 0.023 0.000 0.693 55 G HN 0.299 nan 8.290 nan 0.000 0.515 56 R N -0.059 120.457 120.500 0.027 0.000 2.778 56 R HA 0.667 5.007 4.340 -0.000 0.000 0.277 56 R C -0.157 176.169 176.300 0.044 0.000 0.977 56 R CA -0.466 55.648 56.100 0.024 0.000 0.950 56 R CB 1.510 31.814 30.300 0.006 0.000 1.165 56 R HN 0.229 nan 8.270 nan 0.000 0.474 57 S N 0.473 116.209 115.700 0.060 0.000 2.562 57 S HA 0.659 5.129 4.470 -0.000 0.000 0.275 57 S C -0.215 174.473 174.600 0.147 0.000 1.281 57 S CA -0.708 57.589 58.200 0.161 0.000 1.045 57 S CB 1.584 64.997 63.200 0.355 0.000 0.962 57 S HN 0.730 nan 8.310 nan 0.000 0.503 58 A N 1.633 124.582 122.820 0.215 0.000 2.527 58 A HA 0.880 5.199 4.320 -0.000 0.000 0.293 58 A C -1.618 176.110 177.584 0.240 0.000 1.117 58 A CA -0.765 51.391 52.037 0.197 0.000 0.723 58 A CB 1.449 20.507 19.000 0.097 0.000 1.313 58 A HN 0.805 nan 8.150 nan 0.000 0.411 59 L N 0.405 121.758 121.223 0.217 0.000 2.580 59 L HA 0.755 5.095 4.340 -0.000 0.000 0.266 59 L C -0.306 176.643 176.870 0.131 0.000 0.955 59 L CA -0.005 54.926 54.840 0.153 0.000 0.886 59 L CB 1.348 43.492 42.059 0.142 0.000 1.263 59 L HN 1.291 nan 8.230 nan 0.000 0.406 60 A N 6.009 128.901 122.820 0.121 0.000 2.306 60 A HA 0.902 5.222 4.320 -0.000 0.000 0.314 60 A C -0.676 177.021 177.584 0.188 0.000 1.164 60 A CA -0.388 51.756 52.037 0.178 0.000 0.822 60 A CB 0.495 19.599 19.000 0.173 0.000 1.130 60 A HN 0.688 nan 8.150 nan 0.000 0.496 61 I N 1.100 121.771 120.570 0.169 0.000 2.569 61 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 61 I C -0.347 175.590 176.117 -0.300 0.000 1.088 61 I CA -0.903 60.400 61.300 0.006 0.000 1.047 61 I CB 2.353 40.335 38.000 -0.030 0.000 1.237 61 I HN 0.735 nan 8.210 nan 0.000 0.421 62 K N 5.284 125.406 120.400 -0.464 0.000 2.349 62 K HA 0.699 5.019 4.320 -0.000 0.000 0.288 62 K C -0.843 175.515 176.600 -0.404 0.000 1.058 62 K CA 0.092 55.891 56.287 -0.813 0.000 0.953 62 K CB 0.947 33.144 32.500 -0.505 0.000 0.997 62 K HN 0.757 nan 8.250 nan 0.000 0.477 63 A N 4.072 126.667 122.820 -0.376 0.000 2.465 63 A HA 0.257 4.577 4.320 -0.000 0.000 0.292 63 A C -1.690 175.804 177.584 -0.149 0.000 1.041 63 A CA -0.906 51.014 52.037 -0.195 0.000 0.718 63 A CB 1.161 20.078 19.000 -0.138 0.000 1.266 63 A HN 0.785 nan 8.150 nan 0.000 0.403 64 D N 2.767 123.107 120.400 -0.101 0.000 2.352 64 D HA 0.287 4.927 4.640 -0.000 0.000 0.245 64 D C 0.710 176.983 176.300 -0.044 0.000 1.224 64 D CA -0.105 53.856 54.000 -0.065 0.000 0.879 64 D CB 0.445 41.216 40.800 -0.047 0.000 1.057 64 D HN 0.429 nan 8.370 nan 0.000 0.491 65 L N 2.907 124.109 121.223 -0.035 0.000 2.610 65 L HA -0.014 4.326 4.340 -0.000 0.000 0.232 65 L C 2.100 178.985 176.870 0.026 0.000 1.149 65 L CA 0.802 55.642 54.840 0.000 0.000 0.872 65 L CB -0.375 41.689 42.059 0.008 0.000 0.992 65 L HN 0.489 nan 8.230 nan 0.000 0.447 66 T N -4.334 110.225 114.554 0.009 0.000 3.129 66 T HA -0.008 4.342 4.350 -0.000 0.000 0.251 66 T C 0.807 175.513 174.700 0.010 0.000 1.117 66 T CA -0.213 61.895 62.100 0.013 0.000 1.034 66 T CB -0.220 68.647 68.868 -0.001 0.000 0.968 66 T HN 0.119 nan 8.240 nan 0.000 0.526 67 N N 0.761 119.461 118.700 0.001 0.000 2.444 67 N HA 0.499 5.239 4.740 -0.000 0.000 0.262 67 N C 1.099 176.608 175.510 -0.002 0.000 0.974 67 N CA 0.094 53.142 53.050 -0.003 0.000 0.933 67 N CB 1.724 40.202 38.487 -0.015 0.000 1.137 67 N HN 0.180 nan 8.380 nan 0.000 0.498 68 A N 3.915 126.739 122.820 0.007 0.000 1.933 68 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 68 A C 2.027 179.606 177.584 -0.008 0.000 1.175 68 A CA 1.897 53.937 52.037 0.006 0.000 0.628 68 A CB -0.582 18.432 19.000 0.023 0.000 0.814 68 A HN 0.744 nan 8.150 nan 0.000 0.444 69 A N -0.008 122.807 122.820 -0.009 0.000 1.873 69 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 69 A C 1.920 179.491 177.584 -0.022 0.000 1.186 69 A CA 1.540 53.568 52.037 -0.014 0.000 0.616 69 A CB -0.535 18.457 19.000 -0.013 0.000 0.823 69 A HN 0.628 nan 8.150 nan 0.000 0.442 70 E N -0.214 119.971 120.200 -0.026 0.000 2.110 70 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 70 E C 1.990 178.567 176.600 -0.038 0.000 0.988 70 E CA 1.271 57.648 56.400 -0.038 0.000 0.804 70 E CB -0.325 29.345 29.700 -0.049 0.000 0.745 70 E HN 0.414 nan 8.360 nan 0.000 0.458 71 V N 1.526 121.422 119.914 -0.029 0.000 2.295 71 V HA -0.253 3.866 4.120 -0.000 0.000 0.246 71 V C 2.107 178.184 176.094 -0.028 0.000 1.049 71 V CA 1.900 64.184 62.300 -0.026 0.000 1.024 71 V CB -0.466 31.344 31.823 -0.021 0.000 0.648 71 V HN 0.208 nan 8.190 nan 0.000 0.447 72 E N 0.057 120.240 120.200 -0.028 0.000 2.085 72 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 72 E C 2.277 178.862 176.600 -0.025 0.000 0.994 72 E CA 1.391 57.775 56.400 -0.027 0.000 0.801 72 E CB -0.322 29.363 29.700 -0.025 0.000 0.743 72 E HN 0.605 nan 8.360 nan 0.000 0.453 73 A N 0.845 123.650 122.820 -0.026 0.000 1.968 73 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 73 A C 2.270 179.837 177.584 -0.028 0.000 1.169 73 A CA 1.412 53.433 52.037 -0.027 0.000 0.638 73 A CB -0.406 18.577 19.000 -0.030 0.000 0.812 73 A HN 0.301 nan 8.150 nan 0.000 0.446 74 A N 0.167 122.970 122.820 -0.030 0.000 1.872 74 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 74 A C 1.971 179.548 177.584 -0.012 0.000 1.187 74 A CA 1.441 53.462 52.037 -0.026 0.000 0.614 74 A CB -0.462 18.517 19.000 -0.035 0.000 0.826 74 A HN 0.359 nan 8.150 nan 0.000 0.442 75 I N 0.288 120.851 120.570 -0.012 0.000 2.163 75 I HA -0.194 3.975 4.170 -0.000 0.000 0.243 75 I C 2.622 178.737 176.117 -0.003 0.000 1.085 75 I CA 1.756 63.054 61.300 -0.005 0.000 1.347 75 I CB -1.607 36.385 38.000 -0.013 0.000 1.044 75 I HN 0.221 nan 8.210 nan 0.000 0.408 76 S N 0.551 116.243 115.700 -0.013 0.000 2.383 76 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 76 S C 2.147 176.736 174.600 -0.019 0.000 1.030 76 S CA 1.476 59.667 58.200 -0.015 0.000 1.002 76 S CB -0.207 62.982 63.200 -0.019 0.000 0.829 76 S HN 0.580 nan 8.310 nan 0.000 0.467 77 A N 1.224 124.031 122.820 -0.022 0.000 1.897 77 A HA 0.265 4.585 4.320 -0.000 0.000 0.215 77 A C 2.356 179.916 177.584 -0.039 0.000 1.181 77 A CA 1.487 53.502 52.037 -0.037 0.000 0.620 77 A CB -1.161 17.818 19.000 -0.035 0.000 0.821 77 A HN 0.507 nan 8.150 nan 0.000 0.443 78 A N 0.268 123.092 122.820 0.006 0.000 1.884 78 A HA -0.040 4.279 4.320 -0.000 0.000 0.219 78 A C 2.533 180.154 177.584 0.062 0.000 1.197 78 A CA 2.812 54.891 52.037 0.071 0.000 0.637 78 A CB -1.216 17.837 19.000 0.090 0.000 0.827 78 A HN 1.155 nan 8.150 nan 0.000 0.450 79 A N -0.420 122.419 122.820 0.031 0.000 1.877 79 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 79 A C 1.788 179.372 177.584 0.000 0.000 1.186 79 A CA 1.934 53.989 52.037 0.030 0.000 0.620 79 A CB -0.668 18.340 19.000 0.013 0.000 0.822 79 A HN 0.496 nan 8.150 nan 0.000 0.443 80 D N -0.369 120.011 120.400 -0.034 0.000 2.092 80 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 80 D C 1.914 178.151 176.300 -0.104 0.000 0.994 80 D CA 1.838 55.804 54.000 -0.057 0.000 0.828 80 D CB -0.265 40.498 40.800 -0.062 0.000 0.963 80 D HN 0.510 nan 8.370 nan 0.000 0.450 81 K N -0.711 119.573 120.400 -0.195 0.000 2.025 81 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 81 K C 1.332 177.667 176.600 -0.442 0.000 1.049 81 K CA 1.178 57.209 56.287 -0.427 0.000 0.933 81 K CB -0.080 31.980 32.500 -0.732 0.000 0.714 81 K HN 0.065 nan 8.250 nan 0.000 0.438 82 F N -1.294 118.655 119.950 -0.002 0.000 2.752 82 F HA 0.386 4.913 4.527 -0.000 0.000 0.310 82 F C 1.173 176.974 175.800 0.001 0.000 1.097 82 F CA 0.292 58.292 58.000 -0.000 0.000 1.238 82 F CB 1.028 40.027 39.000 -0.002 0.000 1.061 82 F HN 0.287 nan 8.300 nan 0.000 0.591 83 G N 0.488 109.383 108.800 0.158 0.000 2.475 83 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.223 83 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.223 83 G C -0.433 174.518 174.900 0.086 0.000 1.201 83 G CA -0.786 44.373 45.100 0.097 0.000 0.962 83 G HN 0.096 nan 8.290 nan 0.000 0.586 84 E N 0.311 120.550 120.200 0.065 0.000 2.384 84 E HA 0.353 4.703 4.350 -0.000 0.000 0.266 84 E C 0.189 176.822 176.600 0.055 0.000 1.012 84 E CA 0.024 56.453 56.400 0.048 0.000 0.901 84 E CB 0.975 30.698 29.700 0.037 0.000 0.967 84 E HN 0.391 nan 8.360 nan 0.000 0.435 85 I N 2.537 123.129 120.570 0.037 0.000 2.371 85 I HA -0.005 4.165 4.170 -0.000 0.000 0.290 85 I C 1.113 177.247 176.117 0.029 0.000 1.028 85 I CA 0.146 61.463 61.300 0.028 0.000 1.345 85 I CB 0.512 38.516 38.000 0.007 0.000 1.407 85 I HN 0.676 nan 8.210 nan 0.000 0.501 86 H N 4.710 123.752 119.070 -0.046 0.000 2.582 86 H HA 0.324 4.880 4.556 -0.000 0.000 0.269 86 H C 0.477 175.776 175.328 -0.048 0.000 0.962 86 H CA 0.241 56.268 56.048 -0.034 0.000 1.230 86 H CB 0.705 30.465 29.762 -0.004 0.000 1.445 86 H HN 0.636 nan 8.280 nan 0.000 0.528 87 G N 0.603 109.397 108.800 -0.009 0.000 2.739 87 G HA2 0.410 4.370 3.960 -0.000 0.000 0.292 87 G HA3 0.410 4.370 3.960 -0.000 0.000 0.292 87 G C -2.215 172.626 174.900 -0.098 0.000 1.444 87 G CA -0.728 44.331 45.100 -0.069 0.000 1.144 87 G HN 0.216 nan 8.290 nan 0.000 0.550 88 L N 2.772 123.964 121.223 -0.050 0.000 2.296 88 L HA 0.776 5.116 4.340 -0.000 0.000 0.286 88 L C -0.736 176.168 176.870 0.056 0.000 1.023 88 L CA -0.739 54.101 54.840 -0.001 0.000 0.812 88 L CB 1.940 44.015 42.059 0.027 0.000 1.223 88 L HN 0.277 nan 8.230 nan 0.000 0.421 89 V N 4.966 124.932 119.914 0.087 0.000 2.304 89 V HA 0.232 4.352 4.120 -0.000 0.000 0.278 89 V C -0.699 175.538 176.094 0.238 0.000 1.018 89 V CA -0.574 61.847 62.300 0.202 0.000 0.814 89 V CB 0.800 32.773 31.823 0.249 0.000 1.021 89 V HN 0.753 nan 8.190 nan 0.000 0.440 90 H N 3.924 123.116 119.070 0.204 0.000 2.908 90 H HA 0.368 4.924 4.556 -0.000 0.000 0.269 90 H C 0.610 176.055 175.328 0.195 0.000 1.303 90 H CA -0.116 56.024 56.048 0.154 0.000 1.341 90 H CB 1.133 30.967 29.762 0.121 0.000 1.519 90 H HN 0.400 nan 8.280 nan 0.000 0.505 91 V N 3.326 123.163 119.914 -0.128 0.000 3.354 91 V HA 0.174 4.294 4.120 -0.000 0.000 0.258 91 V C 1.432 177.330 176.094 -0.327 0.000 1.159 91 V CA 0.636 62.703 62.300 -0.388 0.000 1.125 91 V CB -0.566 30.988 31.823 -0.449 0.000 0.774 91 V HN 0.835 nan 8.190 nan 0.000 0.464 92 A N 0.519 123.097 122.820 -0.402 0.000 2.498 92 A HA 0.576 4.896 4.320 -0.000 0.000 0.239 92 A C 0.705 178.249 177.584 -0.068 0.000 1.068 92 A CA 1.015 52.894 52.037 -0.264 0.000 0.766 92 A CB -0.303 18.502 19.000 -0.325 0.000 1.003 92 A HN 0.846 nan 8.150 nan 0.000 0.497 93 G N -0.683 108.105 108.800 -0.020 0.000 2.320 93 G HA2 0.710 4.670 3.960 -0.000 0.000 0.297 93 G HA3 0.710 4.670 3.960 -0.000 0.000 0.297 93 G C -0.394 174.542 174.900 0.060 0.000 1.344 93 G CA 0.215 45.356 45.100 0.069 0.000 0.851 93 G HN 2.564 nan 8.290 nan 0.000 0.567 94 G N -1.772 107.118 108.800 0.150 0.000 2.368 94 G HA2 0.512 4.472 3.960 -0.000 0.000 0.303 94 G HA3 0.512 4.472 3.960 -0.000 0.000 0.303 94 G C 0.272 175.080 174.900 -0.153 0.000 1.590 94 G CA 0.322 45.398 45.100 -0.040 0.000 0.938 94 G HN 1.768 nan 8.290 nan 0.000 0.675 95 L N 1.913 122.851 121.223 -0.475 0.000 2.141 95 L HA 0.120 4.460 4.340 -0.000 0.000 0.209 95 L C 2.529 179.338 176.870 -0.101 0.000 1.094 95 L CA 2.288 56.863 54.840 -0.440 0.000 0.763 95 L CB -0.447 41.351 42.059 -0.434 0.000 0.908 95 L HN 0.902 nan 8.230 nan 0.000 0.437 96 I N -2.501 118.026 120.570 -0.071 0.000 4.608 96 I HA -0.430 3.740 4.170 -0.000 0.000 0.051 96 I C 0.800 176.988 176.117 0.119 0.000 0.619 96 I CA 1.560 62.875 61.300 0.025 0.000 0.844 96 I CB -2.245 35.756 38.000 0.002 0.000 0.772 96 I HN 0.477 nan 8.210 nan 0.000 0.161 97 A N 0.974 123.930 122.820 0.225 0.000 2.586 97 A HA 0.752 5.071 4.320 -0.000 0.000 0.290 97 A C -0.438 177.245 177.584 0.165 0.000 1.086 97 A CA -0.681 51.455 52.037 0.165 0.000 0.665 97 A CB 1.360 20.444 19.000 0.140 0.000 1.279 97 A HN 0.243 nan 8.150 nan 0.000 0.423 98 R N 0.817 121.351 120.500 0.056 0.000 2.229 98 R HA 0.559 4.899 4.340 -0.000 0.000 0.332 98 R C -1.126 175.163 176.300 -0.019 0.000 0.989 98 R CA -0.216 55.911 56.100 0.046 0.000 0.842 98 R CB 1.170 31.484 30.300 0.024 0.000 1.119 98 R HN 0.576 nan 8.270 nan 0.000 0.456 99 K N 1.538 121.931 120.400 -0.012 0.000 2.535 99 K HA 0.168 4.488 4.320 -0.000 0.000 0.251 99 K C -0.214 176.390 176.600 0.007 0.000 0.942 99 K CA -0.644 55.590 56.287 -0.089 0.000 0.798 99 K CB 2.423 34.725 32.500 -0.330 0.000 1.267 99 K HN 0.602 nan 8.250 nan 0.000 0.434 100 T N -0.857 113.699 114.554 0.003 0.000 2.734 100 T HA 0.108 4.458 4.350 -0.000 0.000 0.314 100 T C 1.372 176.095 174.700 0.039 0.000 1.057 100 T CA -0.416 61.703 62.100 0.032 0.000 1.047 100 T CB 0.621 69.497 68.868 0.013 0.000 0.991 100 T HN 0.647 nan 8.240 nan 0.000 0.540 101 I N 0.864 121.466 120.570 0.053 0.000 2.315 101 I HA -0.044 4.126 4.170 -0.000 0.000 0.248 101 I C 2.680 178.808 176.117 0.017 0.000 1.117 101 I CA 1.498 62.830 61.300 0.054 0.000 1.404 101 I CB -0.813 37.205 38.000 0.030 0.000 1.071 101 I HN 0.896 nan 8.210 nan 0.000 0.419 102 A N 0.167 122.988 122.820 0.002 0.000 2.024 102 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 102 A C 2.035 179.608 177.584 -0.019 0.000 1.164 102 A CA 1.848 53.879 52.037 -0.010 0.000 0.643 102 A CB -0.563 18.430 19.000 -0.011 0.000 0.806 102 A HN 0.627 nan 8.150 nan 0.000 0.451 103 E N -1.026 119.155 120.200 -0.032 0.000 2.447 103 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 103 E C 0.062 176.598 176.600 -0.107 0.000 1.028 103 E CA -0.135 56.221 56.400 -0.074 0.000 0.876 103 E CB 0.037 29.675 29.700 -0.105 0.000 0.885 103 E HN 0.621 nan 8.360 nan 0.000 0.500 104 M N 2.592 122.167 119.600 -0.041 0.000 2.180 104 M HA 0.098 4.578 4.480 -0.000 0.000 0.358 104 M C -0.373 175.985 176.300 0.097 0.000 1.233 104 M CA -0.595 54.725 55.300 0.034 0.000 1.114 104 M CB 0.730 33.504 32.600 0.290 0.000 1.594 104 M HN -0.073 nan 8.290 nan 0.000 0.467 105 D N 1.152 121.635 120.400 0.139 0.000 2.332 105 D HA 0.114 4.754 4.640 -0.000 0.000 0.252 105 D C 0.540 176.963 176.300 0.205 0.000 1.050 105 D CA -0.650 53.431 54.000 0.135 0.000 0.970 105 D CB 0.748 41.609 40.800 0.101 0.000 1.141 105 D HN 0.715 nan 8.370 nan 0.000 0.485 106 E N 0.164 120.448 120.200 0.139 0.000 2.147 106 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 106 E C 1.772 178.526 176.600 0.256 0.000 1.005 106 E CA 1.681 58.170 56.400 0.147 0.000 0.810 106 E CB -0.182 29.593 29.700 0.125 0.000 0.736 106 E HN 0.573 nan 8.360 nan 0.000 0.460 107 A N 0.190 123.166 122.820 0.260 0.000 1.929 107 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 107 A C 1.935 179.677 177.584 0.263 0.000 1.176 107 A CA 1.068 53.265 52.037 0.266 0.000 0.628 107 A CB -0.736 18.377 19.000 0.189 0.000 0.816 107 A HN 0.499 nan 8.150 nan 0.000 0.444 108 F N -0.509 119.520 119.950 0.131 0.000 2.171 108 F HA -0.171 4.356 4.527 0.000 0.000 0.300 108 F C 2.141 178.012 175.800 0.119 0.000 1.090 108 F CA 1.676 59.741 58.000 0.108 0.000 1.293 108 F CB -0.265 38.794 39.000 0.098 0.000 1.013 108 F HN 0.559 nan 8.300 nan 0.000 0.486 109 W N 0.835 122.140 121.300 0.008 0.000 2.355 109 W HA -0.237 4.422 4.660 -0.001 0.000 0.309 109 W C 2.244 178.622 176.519 -0.236 0.000 1.206 109 W CA 2.102 59.353 57.345 -0.157 0.000 1.284 109 W CB -0.841 28.521 29.460 -0.164 0.000 1.145 109 W HN 0.114 nan 8.180 nan 0.000 0.502 110 H N 0.125 119.245 119.070 0.084 0.000 2.423 110 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 110 H C 2.171 177.406 175.328 -0.155 0.000 1.075 110 H CA 1.967 58.001 56.048 -0.023 0.000 1.342 110 H CB -0.536 29.266 29.762 0.067 0.000 1.395 110 H HN 0.395 nan 8.280 nan 0.000 0.530 111 Q N 0.741 120.495 119.800 -0.077 0.000 2.083 111 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 111 Q C 2.259 178.099 176.000 -0.267 0.000 0.969 111 Q CA 1.242 56.960 55.803 -0.143 0.000 0.838 111 Q CB 0.239 28.894 28.738 -0.138 0.000 0.900 111 Q HN 0.172 nan 8.270 nan 0.000 0.436 112 V N 1.114 120.736 119.914 -0.486 0.000 2.427 112 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 112 V C 2.344 178.223 176.094 -0.359 0.000 1.051 112 V CA 1.065 63.092 62.300 -0.455 0.000 1.048 112 V CB -0.415 31.041 31.823 -0.613 0.000 0.666 112 V HN 0.434 nan 8.190 nan 0.000 0.456 113 L N -0.210 120.747 121.223 -0.443 0.000 2.109 113 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 113 L C 2.290 179.055 176.870 -0.176 0.000 1.086 113 L CA 1.745 56.376 54.840 -0.349 0.000 0.760 113 L CB -1.204 40.611 42.059 -0.407 0.000 0.910 113 L HN 0.389 nan 8.230 nan 0.000 0.437 114 D N -0.553 119.774 120.400 -0.121 0.000 2.117 114 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 114 D C 2.231 178.503 176.300 -0.047 0.000 0.982 114 D CA 0.955 54.919 54.000 -0.059 0.000 0.828 114 D CB -0.095 40.688 40.800 -0.029 0.000 0.967 114 D HN 0.144 nan 8.370 nan 0.000 0.464 115 V N 1.220 121.095 119.914 -0.064 0.000 2.358 115 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 115 V C 1.612 177.713 176.094 0.011 0.000 1.047 115 V CA 1.636 63.919 62.300 -0.027 0.000 1.035 115 V CB -0.171 31.626 31.823 -0.043 0.000 0.658 115 V HN 0.134 nan 8.190 nan 0.000 0.452 116 N N -0.584 118.102 118.700 -0.022 0.000 2.336 116 N HA 0.004 4.744 4.740 -0.000 0.000 0.177 116 N C 1.490 176.976 175.510 -0.040 0.000 1.018 116 N CA 1.597 54.649 53.050 0.004 0.000 0.878 116 N CB 0.393 38.859 38.487 -0.035 0.000 0.997 116 N HN 0.474 nan 8.380 nan 0.000 0.433 117 L N 0.628 121.787 121.223 -0.106 0.000 2.453 117 L HA 0.194 4.534 4.340 -0.000 0.000 0.190 117 L C 1.987 178.747 176.870 -0.184 0.000 1.093 117 L CA 1.289 56.023 54.840 -0.176 0.000 0.834 117 L CB -0.908 41.045 42.059 -0.176 0.000 1.090 117 L HN -0.114 nan 8.230 nan 0.000 0.489 118 T N 0.092 114.584 114.554 -0.104 0.000 2.737 118 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 118 T C 1.980 176.691 174.700 0.019 0.000 1.040 118 T CA 1.751 63.836 62.100 -0.026 0.000 1.142 118 T CB -0.636 68.228 68.868 -0.007 0.000 0.861 118 T HN 0.636 nan 8.240 nan 0.000 0.456 119 S N 1.977 117.681 115.700 0.007 0.000 2.370 119 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 119 S C 2.001 176.559 174.600 -0.071 0.000 1.033 119 S CA 0.977 59.225 58.200 0.080 0.000 1.011 119 S CB -0.729 62.602 63.200 0.220 0.000 0.852 119 S HN 0.330 nan 8.310 nan 0.000 0.457 120 L N 0.896 121.852 121.223 -0.445 0.000 2.093 120 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 120 L C 2.077 178.659 176.870 -0.480 0.000 1.085 120 L CA 1.468 55.757 54.840 -0.918 0.000 0.755 120 L CB -1.251 40.282 42.059 -0.875 0.000 0.904 120 L HN 0.337 nan 8.230 nan 0.000 0.435 121 F N -0.104 119.537 119.950 -0.515 0.000 2.095 121 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 121 F C 2.001 177.743 175.800 -0.097 0.000 1.104 121 F CA 2.000 59.826 58.000 -0.290 0.000 1.232 121 F CB -0.450 38.416 39.000 -0.223 0.000 0.987 121 F HN 0.081 nan 8.300 nan 0.000 0.475 122 L N 0.064 121.147 121.223 -0.233 0.000 2.017 122 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 122 L C 2.710 179.456 176.870 -0.207 0.000 1.073 122 L CA 2.019 56.701 54.840 -0.264 0.000 0.745 122 L CB -1.478 40.559 42.059 -0.036 0.000 0.894 122 L HN 0.379 nan 8.230 nan 0.000 0.432 123 T N -2.498 111.994 114.554 -0.102 0.000 2.777 123 T HA -0.082 4.267 4.350 -0.000 0.000 0.266 123 T C 1.959 176.627 174.700 -0.054 0.000 1.040 123 T CA 0.900 62.989 62.100 -0.019 0.000 1.141 123 T CB -0.365 68.600 68.868 0.163 0.000 0.868 123 T HN 0.293 nan 8.240 nan 0.000 0.444 124 A N 2.271 125.044 122.820 -0.079 0.000 1.877 124 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 124 A C 2.409 179.937 177.584 -0.093 0.000 1.186 124 A CA 1.940 53.962 52.037 -0.025 0.000 0.620 124 A CB -0.786 18.285 19.000 0.118 0.000 0.822 124 A HN 0.625 nan 8.150 nan 0.000 0.443 125 K N -0.780 119.480 120.400 -0.233 0.000 2.063 125 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 125 K C 1.893 178.389 176.600 -0.172 0.000 1.048 125 K CA 1.970 58.090 56.287 -0.277 0.000 0.928 125 K CB -0.338 31.800 32.500 -0.603 0.000 0.713 125 K HN 0.448 nan 8.250 nan 0.000 0.442 126 T N 0.488 114.947 114.554 -0.159 0.000 2.812 126 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 126 T C 1.920 176.583 174.700 -0.062 0.000 1.042 126 T CA 1.154 63.195 62.100 -0.098 0.000 1.140 126 T CB -0.209 68.609 68.868 -0.083 0.000 0.870 126 T HN 0.404 nan 8.240 nan 0.000 0.445 127 A N 1.235 124.024 122.820 -0.052 0.000 1.897 127 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 127 A C 2.293 179.854 177.584 -0.038 0.000 1.181 127 A CA 0.881 52.898 52.037 -0.033 0.000 0.620 127 A CB -0.905 18.083 19.000 -0.021 0.000 0.821 127 A HN 0.427 nan 8.150 nan 0.000 0.443 128 L N -0.372 120.823 121.223 -0.047 0.000 2.010 128 L HA -0.205 4.135 4.340 -0.000 0.000 0.219 128 L C -0.505 176.340 176.870 -0.042 0.000 1.077 128 L CA 2.072 56.883 54.840 -0.048 0.000 0.773 128 L CB -1.364 40.664 42.059 -0.051 0.000 0.892 128 L HN 0.284 nan 8.230 nan 0.000 0.436 129 P HA -0.119 nan 4.420 nan 0.000 0.230 129 P C 0.404 177.689 177.300 -0.025 0.000 1.158 129 P CA 1.154 64.236 63.100 -0.031 0.000 0.769 129 P CB 0.055 31.738 31.700 -0.029 0.000 0.807 130 K N -1.325 119.060 120.400 -0.024 0.000 2.498 130 K HA 0.285 4.605 4.320 -0.000 0.000 0.207 130 K C 0.436 177.027 176.600 -0.015 0.000 1.033 130 K CA 0.019 56.297 56.287 -0.014 0.000 1.138 130 K CB 0.204 32.699 32.500 -0.008 0.000 0.860 130 K HN 0.298 nan 8.250 nan 0.000 0.490 131 M N 0.978 120.560 119.600 -0.029 0.000 2.367 131 M HA 0.321 4.801 4.480 -0.000 0.000 0.339 131 M C 0.034 176.310 176.300 -0.039 0.000 1.177 131 M CA -0.588 54.687 55.300 -0.041 0.000 1.068 131 M CB 1.610 34.169 32.600 -0.068 0.000 1.602 131 M HN 0.049 nan 8.290 nan 0.000 0.457 132 A N 2.454 125.253 122.820 -0.035 0.000 2.425 132 A HA 0.203 4.523 4.320 -0.000 0.000 0.249 132 A C -0.071 177.479 177.584 -0.057 0.000 1.084 132 A CA -0.386 51.638 52.037 -0.021 0.000 0.781 132 A CB 0.157 19.175 19.000 0.030 0.000 1.019 132 A HN 0.850 nan 8.150 nan 0.000 0.490 133 K N 1.421 121.797 120.400 -0.040 0.000 2.511 133 K HA 0.248 4.568 4.320 -0.000 0.000 0.280 133 K C 1.037 177.600 176.600 -0.062 0.000 1.008 133 K CA 1.118 57.374 56.287 -0.052 0.000 1.050 133 K CB -0.270 32.211 32.500 -0.032 0.000 0.889 133 K HN 1.810 nan 8.250 nan 0.000 0.484 134 G N 2.341 111.081 108.800 -0.100 0.000 2.175 134 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 134 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 134 G C 0.458 175.200 174.900 -0.263 0.000 0.982 134 G CA -0.096 44.935 45.100 -0.114 0.000 0.641 134 G HN 1.035 nan 8.290 nan 0.000 0.527 135 G N -0.332 108.253 108.800 -0.358 0.000 2.683 135 G HA2 0.711 4.670 3.960 -0.000 0.000 0.260 135 G HA3 0.711 4.670 3.960 -0.000 0.000 0.260 135 G C 0.127 174.780 174.900 -0.412 0.000 1.238 135 G CA 0.619 45.345 45.100 -0.623 0.000 0.934 135 G HN 1.785 nan 8.290 nan 0.000 0.534 136 A N -0.795 121.819 122.820 -0.344 0.000 2.540 136 A HA 0.629 4.949 4.320 -0.000 0.000 0.297 136 A C -0.745 176.784 177.584 -0.092 0.000 1.056 136 A CA -0.597 51.338 52.037 -0.170 0.000 0.700 136 A CB 1.112 20.051 19.000 -0.101 0.000 1.280 136 A HN 0.607 nan 8.150 nan 0.000 0.398 137 I N 1.601 122.137 120.570 -0.057 0.000 2.460 137 I HA 0.603 4.773 4.170 -0.000 0.000 0.298 137 I C -0.787 175.337 176.117 0.012 0.000 0.989 137 I CA -1.092 60.205 61.300 -0.005 0.000 1.173 137 I CB 1.975 39.980 38.000 0.008 0.000 1.338 137 I HN 0.319 nan 8.210 nan 0.000 0.456 138 V N 3.737 123.686 119.914 0.059 0.000 2.525 138 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 138 V C 0.118 176.273 176.094 0.103 0.000 1.034 138 V CA -0.525 61.799 62.300 0.039 0.000 0.863 138 V CB 1.805 33.663 31.823 0.058 0.000 0.999 138 V HN 0.933 nan 8.190 nan 0.000 0.423 139 T N 0.665 115.241 114.554 0.037 0.000 2.938 139 T HA 0.808 5.158 4.350 -0.000 0.000 0.285 139 T C -0.911 173.760 174.700 -0.048 0.000 1.028 139 T CA -0.579 61.612 62.100 0.152 0.000 1.005 139 T CB 1.788 70.743 68.868 0.145 0.000 1.157 139 T HN 0.155 nan 8.240 nan 0.000 0.550 140 F N 0.840 120.857 119.950 0.111 0.000 2.434 140 F HA 0.632 5.159 4.527 0.000 0.000 0.355 140 F C 0.789 176.627 175.800 0.064 0.000 1.115 140 F CA -0.620 57.436 58.000 0.093 0.000 1.010 140 F CB 1.818 40.878 39.000 0.100 0.000 1.234 140 F HN 0.696 nan 8.300 nan 0.000 0.439 141 S N 1.566 117.334 115.700 0.113 0.000 2.590 141 S HA 0.807 5.277 4.470 -0.000 0.000 0.282 141 S C -0.449 174.209 174.600 0.097 0.000 1.136 141 S CA -0.299 57.945 58.200 0.074 0.000 1.030 141 S CB 1.430 64.652 63.200 0.038 0.000 1.195 141 S HN 0.621 nan 8.310 nan 0.000 0.506 142 S N -0.689 115.043 115.700 0.052 0.000 2.565 142 S HA 0.250 4.720 4.470 -0.000 0.000 0.274 142 S C -0.119 174.509 174.600 0.048 0.000 1.144 142 S CA -0.490 57.753 58.200 0.072 0.000 0.849 142 S CB 1.133 64.371 63.200 0.065 0.000 1.103 142 S HN 0.622 nan 8.310 nan 0.000 0.455 143 Q N 1.560 121.401 119.800 0.068 0.000 2.224 143 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 143 Q C 2.047 178.075 176.000 0.047 0.000 0.970 143 Q CA 1.678 57.514 55.803 0.054 0.000 0.865 143 Q CB -0.431 28.342 28.738 0.058 0.000 0.922 143 Q HN 0.829 nan 8.270 nan 0.000 0.445 144 A N 0.074 122.929 122.820 0.058 0.000 1.940 144 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 144 A C 2.240 179.820 177.584 -0.006 0.000 1.176 144 A CA 1.658 53.722 52.037 0.046 0.000 0.631 144 A CB -0.986 18.069 19.000 0.092 0.000 0.814 144 A HN 0.503 nan 8.150 nan 0.000 0.446 145 G N -0.807 107.969 108.800 -0.041 0.000 2.448 145 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 145 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 145 G C 1.769 176.667 174.900 -0.003 0.000 1.127 145 G CA 0.869 45.944 45.100 -0.043 0.000 0.766 145 G HN 0.583 nan 8.290 nan 0.000 0.552 146 R N 0.192 120.700 120.500 0.012 0.000 2.112 146 R HA 0.045 4.385 4.340 -0.000 0.000 0.216 146 R C 1.689 178.003 176.300 0.025 0.000 1.080 146 R CA 1.412 57.525 56.100 0.021 0.000 0.996 146 R CB 0.037 30.353 30.300 0.026 0.000 0.902 146 R HN 0.531 nan 8.270 nan 0.000 0.449 147 D N -2.063 118.354 120.400 0.029 0.000 2.433 147 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 147 D C 1.032 177.354 176.300 0.038 0.000 1.114 147 D CA 0.641 54.661 54.000 0.033 0.000 0.837 147 D CB 0.876 41.697 40.800 0.035 0.000 0.984 147 D HN 0.213 nan 8.370 nan 0.000 0.505 148 G N -0.788 108.035 108.800 0.039 0.000 2.194 148 G HA2 0.155 4.115 3.960 -0.000 0.000 0.236 148 G HA3 0.155 4.115 3.960 -0.000 0.000 0.236 148 G C 0.896 175.836 174.900 0.066 0.000 0.987 148 G CA 0.208 45.337 45.100 0.049 0.000 0.635 148 G HN 1.407 nan 8.290 nan 0.000 0.520 149 G N -1.419 107.423 108.800 0.070 0.000 2.661 149 G HA2 0.514 4.474 3.960 -0.000 0.000 0.685 149 G HA3 0.514 4.474 3.960 -0.000 0.000 0.685 149 G C 0.598 175.551 174.900 0.088 0.000 1.298 149 G CA 0.613 45.773 45.100 0.099 0.000 0.855 149 G HN 2.015 nan 8.290 nan 0.000 0.560 150 G N -0.573 108.284 108.800 0.095 0.000 2.557 150 G HA2 0.786 4.746 3.960 -0.000 0.000 0.302 150 G HA3 0.786 4.746 3.960 -0.000 0.000 0.302 150 G C -2.490 172.453 174.900 0.072 0.000 1.311 150 G CA -0.843 44.300 45.100 0.072 0.000 1.030 150 G HN 0.671 nan 8.290 nan 0.000 0.509 151 P HA 0.224 nan 4.420 nan 0.000 0.263 151 P C 0.823 178.158 177.300 0.057 0.000 1.195 151 P CA 1.527 64.657 63.100 0.050 0.000 0.762 151 P CB 0.853 32.574 31.700 0.035 0.000 0.799 152 G N 2.993 111.834 108.800 0.068 0.000 2.176 152 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 152 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 152 G C 0.732 175.707 174.900 0.124 0.000 0.979 152 G CA 0.153 45.300 45.100 0.077 0.000 0.641 152 G HN 0.757 nan 8.290 nan 0.000 0.530 153 A N -0.368 122.534 122.820 0.136 0.000 2.500 153 A HA 0.672 4.992 4.320 -0.000 0.000 0.267 153 A C 1.884 179.594 177.584 0.209 0.000 1.290 153 A CA 1.043 53.191 52.037 0.186 0.000 0.928 153 A CB -0.021 19.093 19.000 0.189 0.000 1.066 153 A HN 1.123 nan 8.150 nan 0.000 0.516 154 L N 0.093 121.433 121.223 0.195 0.000 2.021 154 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 154 L C 2.497 179.484 176.870 0.195 0.000 1.074 154 L CA 2.704 57.666 54.840 0.205 0.000 0.760 154 L CB -0.617 41.584 42.059 0.236 0.000 0.889 154 L HN 0.385 nan 8.230 nan 0.000 0.433 155 A N -1.890 121.041 122.820 0.186 0.000 1.930 155 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 155 A C 2.270 179.734 177.584 -0.199 0.000 1.175 155 A CA 1.538 53.486 52.037 -0.150 0.000 0.627 155 A CB -1.106 17.772 19.000 -0.203 0.000 0.815 155 A HN 0.640 nan 8.150 nan 0.000 0.443 156 Y N 0.830 121.052 120.300 -0.130 0.000 2.114 156 Y HA -0.094 4.456 4.550 0.000 0.000 0.284 156 Y C 2.650 178.510 175.900 -0.065 0.000 1.143 156 Y CA 1.250 59.286 58.100 -0.107 0.000 1.135 156 Y CB -0.771 37.667 38.460 -0.036 0.000 0.980 156 Y HN 0.297 nan 8.280 nan 0.000 0.499 157 A N -0.425 122.325 122.820 -0.118 0.000 1.892 157 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 157 A C 2.252 179.741 177.584 -0.159 0.000 1.188 157 A CA 2.627 54.565 52.037 -0.165 0.000 0.631 157 A CB -1.477 17.529 19.000 0.011 0.000 0.822 157 A HN 0.544 nan 8.150 nan 0.000 0.447 158 T N 0.656 115.157 114.554 -0.089 0.000 2.684 158 T HA -0.191 4.158 4.350 -0.000 0.000 0.267 158 T C 2.324 176.945 174.700 -0.132 0.000 1.036 158 T CA 2.251 64.319 62.100 -0.052 0.000 1.148 158 T CB -0.563 68.334 68.868 0.049 0.000 0.863 158 T HN 0.839 nan 8.240 nan 0.000 0.436 159 S N 1.169 116.724 115.700 -0.242 0.000 2.399 159 S HA -0.071 4.398 4.470 -0.000 0.000 0.231 159 S C 1.958 176.433 174.600 -0.209 0.000 1.022 159 S CA 0.706 58.764 58.200 -0.236 0.000 0.983 159 S CB -0.216 62.822 63.200 -0.270 0.000 0.803 159 S HN 0.163 nan 8.310 nan 0.000 0.480 160 K N 1.608 121.835 120.400 -0.288 0.000 2.103 160 K HA 0.198 4.518 4.320 -0.000 0.000 0.204 160 K C 2.383 178.920 176.600 -0.105 0.000 1.052 160 K CA 1.253 57.400 56.287 -0.232 0.000 0.945 160 K CB -1.485 30.798 32.500 -0.362 0.000 0.722 160 K HN 0.494 nan 8.250 nan 0.000 0.443 161 G N 1.008 109.757 108.800 -0.085 0.000 2.440 161 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 161 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 161 G C 1.678 176.578 174.900 -0.000 0.000 1.154 161 G CA 1.296 46.381 45.100 -0.025 0.000 0.767 161 G HN 0.373 nan 8.290 nan 0.000 0.552 162 A N 0.108 122.920 122.820 -0.013 0.000 1.902 162 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 162 A C 2.600 180.216 177.584 0.053 0.000 1.181 162 A CA 1.797 53.844 52.037 0.017 0.000 0.623 162 A CB -0.691 18.298 19.000 -0.019 0.000 0.818 162 A HN 0.262 nan 8.150 nan 0.000 0.443 163 V N -0.656 119.262 119.914 0.007 0.000 2.392 163 V HA -0.298 3.821 4.120 -0.000 0.000 0.249 163 V C 2.568 178.735 176.094 0.122 0.000 1.059 163 V CA 2.419 64.748 62.300 0.048 0.000 1.051 163 V CB -0.613 31.217 31.823 0.011 0.000 0.658 163 V HN 0.656 nan 8.190 nan 0.000 0.455 164 M N 0.138 119.780 119.600 0.070 0.000 2.099 164 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 164 M C 2.176 178.522 176.300 0.076 0.000 1.067 164 M CA 2.215 57.554 55.300 0.065 0.000 1.124 164 M CB -0.916 31.707 32.600 0.038 0.000 1.353 164 M HN 0.363 nan 8.290 nan 0.000 0.410 165 T N 0.046 114.648 114.554 0.079 0.000 2.746 165 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 165 T C 1.572 176.330 174.700 0.097 0.000 1.039 165 T CA 1.753 63.897 62.100 0.073 0.000 1.142 165 T CB -0.744 68.166 68.868 0.069 0.000 0.866 165 T HN 0.471 nan 8.240 nan 0.000 0.444 166 F N 2.117 122.065 119.950 -0.003 0.000 2.095 166 F HA -0.185 4.342 4.527 0.000 0.000 0.298 166 F C 2.423 178.220 175.800 -0.004 0.000 1.104 166 F CA 1.484 59.485 58.000 0.001 0.000 1.232 166 F CB -0.859 38.143 39.000 0.003 0.000 0.987 166 F HN 0.049 nan 8.300 nan 0.000 0.475 167 T N 1.305 115.941 114.554 0.137 0.000 2.635 167 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 167 T C 1.998 176.644 174.700 -0.090 0.000 1.040 167 T CA 2.077 64.186 62.100 0.014 0.000 1.156 167 T CB -0.358 68.546 68.868 0.060 0.000 0.863 167 T HN 0.319 nan 8.240 nan 0.000 0.430 168 R N 0.459 120.928 120.500 -0.052 0.000 2.081 168 R HA -0.028 4.311 4.340 -0.000 0.000 0.235 168 R C 2.903 179.145 176.300 -0.096 0.000 1.131 168 R CA 1.378 57.444 56.100 -0.057 0.000 0.960 168 R CB -0.812 29.474 30.300 -0.022 0.000 0.856 168 R HN 0.463 nan 8.270 nan 0.000 0.436 169 G N 1.487 110.209 108.800 -0.130 0.000 2.404 169 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 169 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 169 G C 1.374 176.140 174.900 -0.224 0.000 1.174 169 G CA 0.183 45.192 45.100 -0.151 0.000 0.780 169 G HN 0.130 nan 8.290 nan 0.000 0.537 170 L N 1.475 122.468 121.223 -0.383 0.000 2.046 170 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 170 L C 3.122 179.865 176.870 -0.212 0.000 1.077 170 L CA 2.008 56.619 54.840 -0.381 0.000 0.747 170 L CB -0.754 40.931 42.059 -0.623 0.000 0.896 170 L HN 0.250 nan 8.230 nan 0.000 0.432 171 A N -0.619 122.099 122.820 -0.171 0.000 1.917 171 A HA -0.297 4.022 4.320 -0.000 0.000 0.219 171 A C 2.334 179.862 177.584 -0.093 0.000 1.182 171 A CA 2.303 54.271 52.037 -0.115 0.000 0.633 171 A CB -0.546 18.400 19.000 -0.090 0.000 0.819 171 A HN 0.542 nan 8.150 nan 0.000 0.448 172 K N -0.909 119.438 120.400 -0.089 0.000 2.103 172 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 172 K C 2.134 178.694 176.600 -0.067 0.000 1.052 172 K CA 1.281 57.529 56.287 -0.065 0.000 0.945 172 K CB -0.080 32.387 32.500 -0.055 0.000 0.722 172 K HN 0.726 nan 8.250 nan 0.000 0.443 173 E N 0.982 121.129 120.200 -0.088 0.000 2.047 173 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 173 E C 1.679 178.236 176.600 -0.071 0.000 0.987 173 E CA 1.422 57.776 56.400 -0.077 0.000 0.799 173 E CB 0.284 29.927 29.700 -0.095 0.000 0.752 173 E HN 0.195 nan 8.360 nan 0.000 0.449 174 V N -1.910 117.953 119.914 -0.085 0.000 3.647 174 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 174 V C 0.872 176.923 176.094 -0.071 0.000 1.314 174 V CA 0.171 62.426 62.300 -0.076 0.000 1.125 174 V CB -0.027 31.746 31.823 -0.083 0.000 0.907 174 V HN 0.182 nan 8.190 nan 0.000 0.434 175 G N 1.396 110.154 108.800 -0.069 0.000 2.537 175 G HA2 0.500 4.460 3.960 -0.000 0.000 0.273 175 G HA3 0.500 4.460 3.960 -0.000 0.000 0.273 175 G C -0.836 174.034 174.900 -0.051 0.000 1.189 175 G CA -0.402 44.660 45.100 -0.065 0.000 0.881 175 G HN 0.368 nan 8.290 nan 0.000 0.535 176 P HA 0.028 nan 4.420 nan 0.000 0.241 176 P C 1.286 178.541 177.300 -0.076 0.000 1.191 176 P CA 0.370 63.434 63.100 -0.060 0.000 0.771 176 P CB 0.353 32.026 31.700 -0.045 0.000 0.929 177 K N -0.141 120.218 120.400 -0.067 0.000 2.063 177 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 177 K C 0.488 177.030 176.600 -0.097 0.000 1.048 177 K CA 1.008 57.251 56.287 -0.073 0.000 0.928 177 K CB 0.065 32.529 32.500 -0.061 0.000 0.713 177 K HN 0.065 nan 8.250 nan 0.000 0.442 178 I N 1.784 122.294 120.570 -0.100 0.000 2.498 178 I HA 0.279 4.448 4.170 -0.000 0.000 0.290 178 I C -0.468 175.580 176.117 -0.116 0.000 1.032 178 I CA -0.637 60.592 61.300 -0.118 0.000 1.073 178 I CB 1.862 39.799 38.000 -0.105 0.000 1.251 178 I HN 0.096 nan 8.210 nan 0.000 0.426 179 R N 3.909 124.331 120.500 -0.130 0.000 2.457 179 R HA 0.777 5.117 4.340 -0.000 0.000 0.284 179 R C -0.995 175.242 176.300 -0.104 0.000 1.024 179 R CA -0.734 55.294 56.100 -0.120 0.000 1.025 179 R CB 1.972 32.190 30.300 -0.136 0.000 1.063 179 R HN 0.354 nan 8.270 nan 0.000 0.493 180 V N 2.782 122.638 119.914 -0.097 0.000 2.623 180 V HA 0.425 4.544 4.120 -0.000 0.000 0.304 180 V C -0.545 175.498 176.094 -0.084 0.000 1.054 180 V CA -0.950 61.302 62.300 -0.080 0.000 0.882 180 V CB 1.769 33.542 31.823 -0.083 0.000 1.002 180 V HN 0.817 nan 8.190 nan 0.000 0.424 181 N N 1.773 120.423 118.700 -0.083 0.000 2.610 181 N HA 0.816 5.556 4.740 -0.000 0.000 0.264 181 N C -0.891 174.560 175.510 -0.098 0.000 1.348 181 N CA -0.474 52.508 53.050 -0.113 0.000 0.819 181 N CB 2.812 41.175 38.487 -0.206 0.000 1.521 181 N HN 0.800 nan 8.380 nan 0.000 0.497 182 A N 0.378 123.137 122.820 -0.102 0.000 2.355 182 A HA 0.690 5.009 4.320 -0.000 0.000 0.324 182 A C -0.178 177.310 177.584 -0.159 0.000 1.117 182 A CA -0.647 51.318 52.037 -0.119 0.000 0.785 182 A CB 0.887 19.863 19.000 -0.041 0.000 1.254 182 A HN 0.390 nan 8.150 nan 0.000 0.453 183 V N -1.111 118.604 119.914 -0.331 0.000 2.532 183 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 183 V C -0.014 175.999 176.094 -0.135 0.000 1.041 183 V CA -0.819 61.337 62.300 -0.240 0.000 0.926 183 V CB 0.824 32.415 31.823 -0.386 0.000 0.992 183 V HN 1.074 nan 8.190 nan 0.000 0.457 184 C N 7.733 127.036 119.300 0.005 0.000 2.242 184 C HA 0.731 5.191 4.460 -0.000 0.000 0.317 184 C C -2.098 172.948 174.990 0.092 0.000 1.087 184 C CA -1.286 57.768 59.018 0.059 0.000 1.535 184 C CB -0.322 27.454 27.740 0.059 0.000 1.893 184 C HN 0.942 nan 8.230 nan 0.000 0.426 216 S N 0.506 116.215 115.700 0.016 0.000 2.766 216 S HA 0.713 5.183 4.470 -0.000 0.000 0.307 216 S C 1.486 176.099 174.600 0.021 0.000 1.121 216 S CA 0.196 58.405 58.200 0.015 0.000 0.980 216 S CB 1.712 64.916 63.200 0.007 0.000 1.159 216 S HN 0.662 nan 8.310 nan 0.000 0.546 217 S N 1.275 116.984 115.700 0.015 0.000 2.419 217 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 217 S C 1.759 176.367 174.600 0.014 0.000 1.019 217 S CA 1.376 59.587 58.200 0.018 0.000 0.982 217 S CB -0.515 62.686 63.200 0.002 0.000 0.789 217 S HN 0.779 nan 8.310 nan 0.000 0.490 218 E N 1.828 122.030 120.200 0.003 0.000 2.072 218 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 218 E C 1.268 177.866 176.600 -0.003 0.000 0.982 218 E CA 0.756 57.151 56.400 -0.008 0.000 0.803 218 E CB -0.612 29.081 29.700 -0.011 0.000 0.755 218 E HN 0.467 nan 8.360 nan 0.000 0.453 219 D N 1.724 122.129 120.400 0.008 0.000 2.103 219 D HA -0.136 4.504 4.640 -0.000 0.000 0.190 219 D C 2.290 178.608 176.300 0.031 0.000 0.997 219 D CA 1.298 55.307 54.000 0.014 0.000 0.833 219 D CB -0.433 40.377 40.800 0.016 0.000 0.961 219 D HN 0.013 nan 8.370 nan 0.000 0.447 220 V N 1.937 121.884 119.914 0.054 0.000 2.278 220 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 220 V C 2.653 178.799 176.094 0.087 0.000 1.062 220 V CA 2.181 64.541 62.300 0.099 0.000 1.038 220 V CB -0.972 30.942 31.823 0.152 0.000 0.646 220 V HN 0.230 nan 8.190 nan 0.000 0.447 221 A N 0.290 123.134 122.820 0.041 0.000 1.978 221 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 221 A C 2.409 179.942 177.584 -0.085 0.000 1.170 221 A CA 2.002 54.017 52.037 -0.038 0.000 0.636 221 A CB -1.192 17.752 19.000 -0.094 0.000 0.810 221 A HN 0.573 nan 8.150 nan 0.000 0.448 222 G N -0.230 108.551 108.800 -0.031 0.000 2.418 222 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 222 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 222 G C 1.464 176.408 174.900 0.074 0.000 1.158 222 G CA 1.188 46.290 45.100 0.002 0.000 0.771 222 G HN 0.472 nan 8.290 nan 0.000 0.545 223 L N 0.958 122.230 121.223 0.082 0.000 1.994 223 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 223 L C 2.987 179.979 176.870 0.202 0.000 1.071 223 L CA 1.499 56.429 54.840 0.149 0.000 0.745 223 L CB -0.766 41.362 42.059 0.116 0.000 0.892 223 L HN 0.093 nan 8.230 nan 0.000 0.431 224 V N 0.306 120.293 119.914 0.121 0.000 2.282 224 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 224 V C 2.819 179.022 176.094 0.182 0.000 1.057 224 V CA 1.912 64.292 62.300 0.134 0.000 1.032 224 V CB -1.567 30.341 31.823 0.143 0.000 0.645 224 V HN 0.642 nan 8.190 nan 0.000 0.447 225 A N -0.546 122.290 122.820 0.027 0.000 1.902 225 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 225 A C 2.114 179.949 177.584 0.418 0.000 1.181 225 A CA 2.032 54.135 52.037 0.109 0.000 0.623 225 A CB -0.747 18.193 19.000 -0.100 0.000 0.818 225 A HN 0.551 nan 8.150 nan 0.000 0.443 226 F N 0.718 120.776 119.950 0.180 0.000 2.065 226 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 226 F C 1.874 177.773 175.800 0.166 0.000 1.112 226 F CA 2.080 60.181 58.000 0.167 0.000 1.212 226 F CB -0.349 38.731 39.000 0.135 0.000 0.975 226 F HN 0.145 nan 8.300 nan 0.000 0.476 227 L N -0.049 121.276 121.223 0.170 0.000 2.191 227 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 227 L C 2.595 179.459 176.870 -0.012 0.000 1.103 227 L CA 1.041 55.855 54.840 -0.043 0.000 0.769 227 L CB -0.956 41.102 42.059 -0.001 0.000 0.908 227 L HN 0.309 nan 8.230 nan 0.000 0.438 228 A N -0.823 122.125 122.820 0.213 0.000 2.169 228 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 228 A C 1.363 179.200 177.584 0.422 0.000 1.153 228 A CA 0.641 52.890 52.037 0.354 0.000 0.756 228 A CB -0.265 19.043 19.000 0.513 0.000 0.813 228 A HN 0.430 nan 8.150 nan 0.000 0.471 229 S N -0.886 114.925 115.700 0.186 0.000 2.713 229 S HA 0.305 4.775 4.470 -0.000 0.000 0.283 229 S C 0.122 174.604 174.600 -0.197 0.000 1.161 229 S CA -0.313 57.805 58.200 -0.137 0.000 0.999 229 S CB 0.910 63.962 63.200 -0.247 0.000 1.039 229 S HN 0.204 nan 8.310 nan 0.000 0.548 230 D N 0.708 120.978 120.400 -0.217 0.000 2.350 230 D HA -0.038 4.602 4.640 -0.000 0.000 0.216 230 D C 0.753 176.943 176.300 -0.182 0.000 0.968 230 D CA 0.759 54.653 54.000 -0.177 0.000 0.894 230 D CB -0.378 40.338 40.800 -0.140 0.000 0.909 230 D HN 0.579 nan 8.370 nan 0.000 0.520 231 D N 0.546 120.814 120.400 -0.220 0.000 2.221 231 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 231 D C 1.414 177.511 176.300 -0.338 0.000 0.982 231 D CA 0.907 54.795 54.000 -0.187 0.000 0.857 231 D CB -0.068 40.670 40.800 -0.104 0.000 0.934 231 D HN 0.181 nan 8.370 nan 0.000 0.475 232 A N -0.258 122.233 122.820 -0.547 0.000 2.545 232 A HA 0.566 4.886 4.320 -0.000 0.000 0.277 232 A C 1.882 179.313 177.584 -0.255 0.000 1.301 232 A CA 0.530 52.283 52.037 -0.473 0.000 0.935 232 A CB -0.086 18.492 19.000 -0.704 0.000 1.093 232 A HN 0.092 nan 8.150 nan 0.000 0.519 233 A N -0.622 122.044 122.820 -0.256 0.000 2.042 233 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 233 A C 1.392 178.599 177.584 -0.629 0.000 1.167 233 A CA 1.659 53.440 52.037 -0.426 0.000 0.649 233 A CB -0.673 18.029 19.000 -0.497 0.000 0.809 233 A HN 0.661 nan 8.150 nan 0.000 0.457 234 Y N -1.493 118.785 120.300 -0.037 0.000 2.607 234 Y HA 0.380 4.930 4.550 -0.000 0.000 0.266 234 Y C -0.041 175.859 175.900 -0.001 0.000 1.178 234 Y CA -0.326 57.768 58.100 -0.010 0.000 1.226 234 Y CB 0.590 39.057 38.460 0.013 0.000 1.144 234 Y HN -0.014 nan 8.280 nan 0.000 0.528 235 V N 0.500 120.422 119.914 0.014 0.000 2.378 235 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 235 V C -0.118 175.929 176.094 -0.078 0.000 1.016 235 V CA -0.332 61.971 62.300 0.005 0.000 0.840 235 V CB 1.586 33.404 31.823 -0.008 0.000 0.994 235 V HN 0.168 nan 8.190 nan 0.000 0.431 236 T N 2.820 117.344 114.554 -0.050 0.000 3.012 236 T HA 0.582 4.932 4.350 -0.000 0.000 0.330 236 T C 0.437 175.108 174.700 -0.048 0.000 1.321 236 T CA 0.691 62.747 62.100 -0.073 0.000 1.067 236 T CB 1.402 70.225 68.868 -0.075 0.000 1.235 236 T HN 1.555 nan 8.240 nan 0.000 0.479 237 G N 1.553 110.317 108.800 -0.060 0.000 2.136 237 G HA2 0.136 4.096 3.960 -0.000 0.000 0.242 237 G HA3 0.136 4.096 3.960 -0.000 0.000 0.242 237 G C 0.213 175.102 174.900 -0.018 0.000 0.989 237 G CA 0.220 45.296 45.100 -0.040 0.000 0.682 237 G HN 1.279 nan 8.290 nan 0.000 0.522 238 A N -1.336 121.463 122.820 -0.035 0.000 2.322 238 A HA 0.788 5.108 4.320 -0.000 0.000 0.327 238 A C 0.221 177.813 177.584 0.013 0.000 1.134 238 A CA 0.068 52.113 52.037 0.013 0.000 0.831 238 A CB 1.810 20.830 19.000 0.033 0.000 1.288 238 A HN 1.486 nan 8.150 nan 0.000 0.472 239 C N 1.392 120.758 119.300 0.111 0.000 2.301 239 C HA 0.695 5.155 4.460 -0.000 0.000 0.323 239 C C -1.561 173.614 174.990 0.309 0.000 1.265 239 C CA -0.660 58.434 59.018 0.126 0.000 1.503 239 C CB -0.927 26.864 27.740 0.086 0.000 2.195 239 C HN 0.607 nan 8.230 nan 0.000 0.477 240 Y N 4.046 124.349 120.300 0.005 0.000 2.353 240 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 240 Y C 0.608 176.505 175.900 -0.005 0.000 0.972 240 Y CA -0.626 57.480 58.100 0.010 0.000 1.157 240 Y CB 0.615 39.096 38.460 0.034 0.000 1.157 240 Y HN 0.641 nan 8.280 nan 0.000 0.495 241 D N 3.834 124.288 120.400 0.089 0.000 2.345 241 D HA 0.333 4.972 4.640 -0.000 0.000 0.247 241 D C -0.383 175.934 176.300 0.029 0.000 1.108 241 D CA 0.191 54.220 54.000 0.047 0.000 0.894 241 D CB 1.527 42.340 40.800 0.020 0.000 1.203 241 D HN 0.504 nan 8.370 nan 0.000 0.430 242 I N 1.326 121.921 120.570 0.041 0.000 2.607 242 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 242 I C -1.247 174.894 176.117 0.040 0.000 1.129 242 I CA -0.842 60.477 61.300 0.033 0.000 1.042 242 I CB 1.434 39.462 38.000 0.046 0.000 1.242 242 I HN 0.035 nan 8.210 nan 0.000 0.421 243 N N 6.302 125.018 118.700 0.025 0.000 2.466 243 N HA 0.510 5.250 4.740 -0.000 0.000 0.263 243 N C -0.166 175.363 175.510 0.032 0.000 1.178 243 N CA 0.045 53.112 53.050 0.028 0.000 0.983 243 N CB 1.056 39.553 38.487 0.016 0.000 1.331 243 N HN 0.841 nan 8.380 nan 0.000 0.500 244 G N 0.000 108.828 108.800 0.047 0.000 5.446 244 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 244 G CA 0.000 45.129 45.100 0.049 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925