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 1s8e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL DATA SEQUENCE FHSSRPSPGT LKKAIALLQI PKEHSIPVFA IEGNLVRTQR GPSVLNLLED DATA SEQUENCE FGLVYVIGMR KEKVENEYLT SERLGNGEYL VKGVYKDLEI HGMKYMSSAW DATA SEQUENCE FEANKEILKR LFRPTDNAIL MLHQGVREVS EARGEDYFEI GLGDLPEGYL DATA SEQUENCE YYALGHIHKR YETSYSGSPV VYPGSLERWD FGDYEVRYEW DGIKFKERYG DATA SEQUENCE VNKGFYIVED FKPRFVEIKV RPFIDVKIKG SEEEIRKAIK RLIPLIPKNA DATA SEQUENCE YVRLNIGWRK PFDLTEIKEL LNVEYLKIDT WRI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.155 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 K N 1.928 122.235 120.400 -0.155 0.000 2.397 2 K HA 0.837 5.158 4.320 0.001 0.000 0.253 2 K C -2.017 174.358 176.600 -0.375 0.000 0.932 2 K CA -0.452 55.670 56.287 -0.276 0.000 0.795 2 K CB 1.793 34.175 32.500 -0.197 0.000 1.159 2 K HN 0.529 nan 8.250 nan 0.000 0.424 3 F N 0.619 120.213 119.950 -0.594 0.000 2.631 3 F HA 0.736 5.263 4.527 0.001 0.000 0.308 3 F C -1.340 174.255 175.800 -0.341 0.000 1.097 3 F CA -1.255 56.293 58.000 -0.753 0.000 0.952 3 F CB 1.100 39.159 39.000 -1.567 0.000 1.307 3 F HN 0.422 nan 8.300 nan 0.000 0.450 4 A N 1.524 124.345 122.820 0.000 0.000 2.309 4 A HA 0.469 4.789 4.320 0.001 0.000 0.298 4 A C -1.398 176.416 177.584 0.384 0.000 1.165 4 A CA -0.463 51.676 52.037 0.169 0.000 0.821 4 A CB 0.107 19.184 19.000 0.129 0.000 1.102 4 A HN 1.066 nan 8.150 nan 0.000 0.500 5 H N 3.103 122.376 119.070 0.339 0.000 2.685 5 H HA 0.635 5.191 4.556 0.001 0.000 0.307 5 H C -1.356 174.218 175.328 0.409 0.000 1.017 5 H CA -0.617 55.678 56.048 0.412 0.000 1.237 5 H CB 0.439 30.472 29.762 0.452 0.000 1.409 5 H HN 0.587 nan 8.280 nan 0.000 0.488 6 L N 3.819 125.319 121.223 0.462 0.000 2.286 6 L HA 0.886 5.227 4.340 0.001 0.000 0.265 6 L C -0.545 176.486 176.870 0.268 0.000 1.012 6 L CA -0.804 54.197 54.840 0.268 0.000 0.818 6 L CB 2.051 44.209 42.059 0.165 0.000 1.337 6 L HN 0.762 nan 8.230 nan 0.000 0.438 7 A N -0.616 122.313 122.820 0.180 0.000 2.522 7 A HA 0.415 4.736 4.320 0.001 0.000 0.291 7 A C -1.544 176.107 177.584 0.111 0.000 1.039 7 A CA -0.603 51.540 52.037 0.178 0.000 0.643 7 A CB 0.791 19.951 19.000 0.266 0.000 1.310 7 A HN 0.773 nan 8.150 nan 0.000 0.436 8 D N 0.313 120.774 120.400 0.102 0.000 2.697 8 D HA -0.166 4.475 4.640 0.001 0.000 0.235 8 D C 1.042 177.389 176.300 0.077 0.000 1.167 8 D CA 1.007 55.048 54.000 0.068 0.000 0.656 8 D CB -0.763 40.107 40.800 0.117 0.000 1.025 8 D HN 0.478 nan 8.370 nan 0.000 0.419 9 I N -0.210 120.295 120.570 -0.109 0.000 2.286 9 I HA -0.166 4.005 4.170 0.001 0.000 0.245 9 I C 1.426 177.605 176.117 0.104 0.000 1.104 9 I CA 1.265 62.491 61.300 -0.124 0.000 1.397 9 I CB -0.719 36.946 38.000 -0.558 0.000 1.072 9 I HN 0.400 nan 8.210 nan 0.000 0.417 10 H N 0.831 119.870 119.070 -0.051 0.000 2.770 10 H HA -0.106 4.451 4.556 0.001 0.000 0.309 10 H C 0.389 175.709 175.328 -0.013 0.000 1.206 10 H CA 0.067 56.137 56.048 0.037 0.000 1.147 10 H CB -1.871 27.986 29.762 0.158 0.000 1.422 10 H HN 0.263 nan 8.280 nan 0.000 0.420 11 L N 0.191 121.349 121.223 -0.108 0.000 2.540 11 L HA 0.079 4.420 4.340 0.001 0.000 0.276 11 L C 1.646 178.549 176.870 0.055 0.000 1.212 11 L CA 1.460 56.248 54.840 -0.088 0.000 0.893 11 L CB 0.480 42.332 42.059 -0.345 0.000 1.138 11 L HN 0.680 nan 8.230 nan 0.000 0.491 12 G N 2.171 111.009 108.800 0.063 0.000 2.194 12 G HA2 -0.332 3.628 3.960 0.001 0.000 0.236 12 G HA3 -0.332 3.628 3.960 0.001 0.000 0.236 12 G C 0.115 175.031 174.900 0.027 0.000 0.987 12 G CA -0.276 44.879 45.100 0.091 0.000 0.635 12 G HN 0.638 nan 8.290 nan 0.000 0.520 13 Y N 2.267 122.352 120.300 -0.358 0.000 2.637 13 Y HA 0.387 4.937 4.550 0.001 0.000 0.350 13 Y C 0.847 176.367 175.900 -0.632 0.000 1.069 13 Y CA -0.056 57.588 58.100 -0.761 0.000 1.397 13 Y CB 0.374 38.054 38.460 -1.300 0.000 1.163 13 Y HN 0.270 nan 8.280 nan 0.000 0.527 14 E N 7.326 127.287 120.200 -0.399 0.000 1.979 14 E HA -0.007 4.344 4.350 0.001 0.000 0.285 14 E C -0.385 175.738 176.600 -0.796 0.000 1.188 14 E CA -0.385 55.757 56.400 -0.430 0.000 1.214 14 E CB 0.245 29.844 29.700 -0.168 0.000 1.210 14 E HN 0.723 nan 8.360 nan 0.000 0.477 15 Q N 2.175 121.157 119.800 -1.364 0.000 2.283 15 Q HA -0.130 4.211 4.340 0.001 0.000 0.301 15 Q C -0.366 175.102 176.000 -0.888 0.000 1.063 15 Q CA 0.585 55.401 55.803 -1.645 0.000 0.952 15 Q CB 0.099 27.894 28.738 -1.572 0.000 1.166 15 Q HN 0.715 nan 8.270 nan 0.000 0.381 16 F N 2.584 122.157 119.950 -0.627 0.000 3.084 16 F HA -0.345 4.183 4.527 0.001 0.000 0.286 16 F C 0.234 175.840 175.800 -0.324 0.000 0.855 16 F CA 0.434 58.144 58.000 -0.484 0.000 1.091 16 F CB -1.824 36.724 39.000 -0.755 0.000 1.177 16 F HN 0.870 nan 8.300 nan 0.000 0.542 17 H N -1.817 117.186 119.070 -0.111 0.000 2.791 17 H HA -0.151 4.406 4.556 0.001 0.000 0.302 17 H C 0.162 175.450 175.328 -0.066 0.000 1.198 17 H CA 1.291 57.296 56.048 -0.071 0.000 1.145 17 H CB -1.209 28.549 29.762 -0.007 0.000 1.385 17 H HN 0.514 nan 8.280 nan 0.000 0.409 18 K N 1.329 121.697 120.400 -0.053 0.000 2.449 18 K HA 0.163 4.484 4.320 0.001 0.000 0.257 18 K C -1.692 174.897 176.600 -0.019 0.000 0.989 18 K CA -1.651 54.630 56.287 -0.011 0.000 0.916 18 K CB 2.152 34.654 32.500 0.003 0.000 1.136 18 K HN -0.030 nan 8.250 nan 0.000 0.439 19 P HA -0.227 nan 4.420 nan 0.000 0.218 19 P C 0.593 177.909 177.300 0.026 0.000 1.146 19 P CA 1.429 64.535 63.100 0.010 0.000 0.813 19 P CB 0.459 32.174 31.700 0.025 0.000 0.778 20 Q N -0.783 119.047 119.800 0.051 0.000 2.167 20 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 20 Q C 2.406 178.448 176.000 0.070 0.000 0.970 20 Q CA 1.200 57.045 55.803 0.070 0.000 0.855 20 Q CB -0.473 28.328 28.738 0.104 0.000 0.911 20 Q HN 0.161 nan 8.270 nan 0.000 0.438 21 R N 0.518 121.057 120.500 0.064 0.000 2.073 21 R HA -0.069 4.272 4.340 0.001 0.000 0.229 21 R C 2.001 178.384 176.300 0.139 0.000 1.120 21 R CA 1.101 57.249 56.100 0.080 0.000 0.967 21 R CB -0.403 29.905 30.300 0.014 0.000 0.862 21 R HN 0.484 nan 8.270 nan 0.000 0.436 22 E N 1.186 121.386 120.200 -0.000 0.000 2.097 22 E HA -0.224 4.127 4.350 0.001 0.000 0.196 22 E C 1.475 178.136 176.600 0.102 0.000 1.000 22 E CA 1.457 57.852 56.400 -0.009 0.000 0.804 22 E CB 0.114 29.789 29.700 -0.041 0.000 0.740 22 E HN 0.394 nan 8.360 nan 0.000 0.454 23 E N 0.088 120.337 120.200 0.081 0.000 2.110 23 E HA -0.195 4.155 4.350 0.001 0.000 0.193 23 E C 2.055 178.710 176.600 0.091 0.000 0.988 23 E CA 1.215 57.662 56.400 0.079 0.000 0.804 23 E CB 0.017 29.751 29.700 0.055 0.000 0.745 23 E HN 0.330 nan 8.360 nan 0.000 0.458 24 E N -0.174 120.080 120.200 0.091 0.000 2.106 24 E HA -0.151 4.199 4.350 0.001 0.000 0.192 24 E C 1.679 178.291 176.600 0.020 0.000 0.984 24 E CA 0.712 57.128 56.400 0.027 0.000 0.806 24 E CB -0.059 29.616 29.700 -0.040 0.000 0.750 24 E HN 0.180 nan 8.360 nan 0.000 0.458 25 F N 0.836 120.769 119.950 -0.029 0.000 2.134 25 F HA -0.206 4.322 4.527 0.001 0.000 0.299 25 F C 2.336 178.153 175.800 0.028 0.000 1.097 25 F CA 1.245 59.243 58.000 -0.002 0.000 1.264 25 F CB -0.556 38.454 39.000 0.016 0.000 1.001 25 F HN 0.029 nan 8.300 nan 0.000 0.479 26 A N -0.362 122.586 122.820 0.214 0.000 1.873 26 A HA -0.224 4.096 4.320 0.001 0.000 0.215 26 A C 2.069 179.737 177.584 0.141 0.000 1.186 26 A CA 1.811 53.949 52.037 0.169 0.000 0.616 26 A CB -0.840 18.237 19.000 0.128 0.000 0.823 26 A HN 0.314 nan 8.150 nan 0.000 0.442 27 E N 0.472 120.721 120.200 0.082 0.000 2.118 27 E HA -0.108 4.242 4.350 0.001 0.000 0.195 27 E C 1.895 178.506 176.600 0.018 0.000 0.992 27 E CA 1.642 58.063 56.400 0.035 0.000 0.804 27 E CB -0.467 29.241 29.700 0.013 0.000 0.741 27 E HN 0.477 nan 8.360 nan 0.000 0.458 28 A N -0.305 122.524 122.820 0.016 0.000 1.969 28 A HA -0.092 4.229 4.320 0.001 0.000 0.218 28 A C 2.249 179.866 177.584 0.055 0.000 1.169 28 A CA 1.157 53.189 52.037 -0.008 0.000 0.635 28 A CB -0.922 18.030 19.000 -0.080 0.000 0.810 28 A HN 0.496 nan 8.150 nan 0.000 0.445 29 F N 0.325 120.228 119.950 -0.079 0.000 2.186 29 F HA -0.144 4.383 4.527 0.001 0.000 0.299 29 F C 2.287 178.020 175.800 -0.111 0.000 1.090 29 F CA 1.780 59.718 58.000 -0.103 0.000 1.307 29 F CB 0.039 38.990 39.000 -0.082 0.000 1.019 29 F HN 0.206 nan 8.300 nan 0.000 0.489 30 K N 0.710 121.042 120.400 -0.112 0.000 2.026 30 K HA -0.221 4.099 4.320 0.001 0.000 0.208 30 K C 1.616 178.105 176.600 -0.186 0.000 1.048 30 K CA 2.157 58.327 56.287 -0.195 0.000 0.929 30 K CB -0.336 32.118 32.500 -0.076 0.000 0.713 30 K HN 0.379 nan 8.250 nan 0.000 0.439 31 N N 0.055 118.688 118.700 -0.113 0.000 2.104 31 N HA -0.177 4.563 4.740 0.001 0.000 0.190 31 N C 1.820 177.260 175.510 -0.116 0.000 1.024 31 N CA 1.024 54.021 53.050 -0.087 0.000 0.853 31 N CB -0.176 38.285 38.487 -0.045 0.000 1.008 31 N HN 0.255 nan 8.380 nan 0.000 0.424 32 A N 1.218 123.923 122.820 -0.191 0.000 1.933 32 A HA -0.068 4.253 4.320 0.001 0.000 0.218 32 A C 2.146 179.444 177.584 -0.477 0.000 1.175 32 A CA 0.983 52.777 52.037 -0.406 0.000 0.628 32 A CB -0.635 17.970 19.000 -0.659 0.000 0.814 32 A HN 0.169 nan 8.150 nan 0.000 0.444 33 L N -0.847 120.093 121.223 -0.472 0.000 2.093 33 L HA -0.185 4.156 4.340 0.001 0.000 0.208 33 L C 2.568 179.288 176.870 -0.249 0.000 1.085 33 L CA 1.539 56.127 54.840 -0.420 0.000 0.755 33 L CB -0.567 41.165 42.059 -0.546 0.000 0.904 33 L HN 0.462 nan 8.230 nan 0.000 0.435 34 E N 0.304 120.385 120.200 -0.199 0.000 2.072 34 E HA -0.198 4.153 4.350 0.001 0.000 0.191 34 E C 2.278 178.817 176.600 -0.103 0.000 0.985 34 E CA 1.104 57.423 56.400 -0.135 0.000 0.801 34 E CB -0.058 29.581 29.700 -0.102 0.000 0.750 34 E HN 0.470 nan 8.360 nan 0.000 0.452 35 I N 1.030 121.565 120.570 -0.058 0.000 2.315 35 I HA -0.241 3.929 4.170 0.001 0.000 0.248 35 I C 2.467 178.594 176.117 0.017 0.000 1.117 35 I CA 0.763 62.072 61.300 0.015 0.000 1.404 35 I CB -0.205 37.884 38.000 0.148 0.000 1.071 35 I HN 0.084 nan 8.210 nan 0.000 0.419 36 A N 0.282 123.093 122.820 -0.015 0.000 1.933 36 A HA -0.130 4.190 4.320 0.001 0.000 0.218 36 A C 2.420 179.949 177.584 -0.091 0.000 1.175 36 A CA 1.548 53.566 52.037 -0.032 0.000 0.628 36 A CB -0.793 18.145 19.000 -0.102 0.000 0.814 36 A HN 0.234 nan 8.150 nan 0.000 0.444 37 V N -0.086 119.742 119.914 -0.143 0.000 2.270 37 V HA -0.308 3.812 4.120 0.001 0.000 0.245 37 V C 2.577 178.555 176.094 -0.193 0.000 1.043 37 V CA 2.181 64.345 62.300 -0.227 0.000 1.014 37 V CB -0.994 30.619 31.823 -0.350 0.000 0.645 37 V HN 0.640 nan 8.190 nan 0.000 0.447 38 Q N -0.354 119.358 119.800 -0.147 0.000 2.248 38 Q HA -0.227 4.113 4.340 0.001 0.000 0.208 38 Q C 1.960 177.907 176.000 -0.088 0.000 0.984 38 Q CA 1.398 57.136 55.803 -0.109 0.000 0.875 38 Q CB -0.142 28.548 28.738 -0.081 0.000 0.910 38 Q HN 0.639 nan 8.270 nan 0.000 0.433 39 E N 0.198 120.349 120.200 -0.081 0.000 2.489 39 E HA -0.031 4.319 4.350 0.001 0.000 0.193 39 E C -0.096 176.458 176.600 -0.077 0.000 1.057 39 E CA -0.120 56.235 56.400 -0.076 0.000 0.866 39 E CB -0.164 29.494 29.700 -0.069 0.000 0.916 39 E HN 0.406 nan 8.360 nan 0.000 0.500 40 N N 0.973 119.623 118.700 -0.083 0.000 2.740 40 N HA -0.177 4.564 4.740 0.001 0.000 0.248 40 N C 0.076 175.549 175.510 -0.061 0.000 1.062 40 N CA 0.095 53.106 53.050 -0.066 0.000 0.704 40 N CB -0.915 37.547 38.487 -0.043 0.000 0.968 40 N HN 0.023 nan 8.380 nan 0.000 0.547 41 V N -2.235 117.630 119.914 -0.082 0.000 2.963 41 V HA 0.155 4.276 4.120 0.001 0.000 0.306 41 V C 1.289 177.330 176.094 -0.089 0.000 1.077 41 V CA 0.221 62.452 62.300 -0.115 0.000 1.124 41 V CB 1.365 33.106 31.823 -0.138 0.000 0.987 41 V HN 0.102 nan 8.190 nan 0.000 0.487 42 D N 2.056 122.371 120.400 -0.142 0.000 2.162 42 D HA 0.151 4.792 4.640 0.001 0.000 0.203 42 D C 0.291 176.517 176.300 -0.123 0.000 0.967 42 D CA 1.835 55.776 54.000 -0.098 0.000 0.840 42 D CB 0.117 40.846 40.800 -0.119 0.000 0.972 42 D HN 0.756 nan 8.370 nan 0.000 0.482 43 F N -1.148 118.655 119.950 -0.246 0.000 2.668 43 F HA 0.560 5.087 4.527 0.001 0.000 0.309 43 F C -1.358 174.462 175.800 0.033 0.000 1.117 43 F CA -1.434 56.478 58.000 -0.147 0.000 0.951 43 F CB 0.975 39.873 39.000 -0.169 0.000 1.323 43 F HN -0.390 nan 8.300 nan 0.000 0.451 44 I N 2.884 123.605 120.570 0.252 0.000 2.441 44 I HA 0.486 4.656 4.170 0.001 0.000 0.295 44 I C -0.996 175.340 176.117 0.366 0.000 0.994 44 I CA -0.851 60.576 61.300 0.211 0.000 1.144 44 I CB 1.993 40.057 38.000 0.106 0.000 1.314 44 I HN 0.498 nan 8.210 nan 0.000 0.445 45 L N 6.997 128.433 121.223 0.354 0.000 2.333 45 L HA 0.573 4.914 4.340 0.001 0.000 0.280 45 L C -0.706 176.362 176.870 0.330 0.000 1.004 45 L CA -0.551 54.500 54.840 0.352 0.000 0.820 45 L CB 1.900 44.122 42.059 0.272 0.000 1.247 45 L HN 0.471 nan 8.230 nan 0.000 0.416 46 I N 3.072 123.806 120.570 0.273 0.000 2.405 46 I HA 0.271 4.441 4.170 0.001 0.000 0.280 46 I C 0.657 176.905 176.117 0.219 0.000 1.027 46 I CA -0.269 61.168 61.300 0.229 0.000 1.161 46 I CB 1.809 39.895 38.000 0.144 0.000 1.300 46 I HN 0.690 nan 8.210 nan 0.000 0.463 47 A N 5.555 128.551 122.820 0.293 0.000 2.958 47 A HA 0.575 4.895 4.320 0.001 0.000 0.247 47 A C 1.003 178.784 177.584 0.328 0.000 1.679 47 A CA 0.428 52.643 52.037 0.297 0.000 1.345 47 A CB -1.121 18.106 19.000 0.379 0.000 1.013 47 A HN 1.047 nan 8.150 nan 0.000 0.641 48 G N -0.250 108.640 108.800 0.150 0.000 2.690 48 G HA2 0.190 4.151 3.960 0.001 0.000 0.686 48 G HA3 0.190 4.151 3.960 0.001 0.000 0.686 48 G C -0.285 174.510 174.900 -0.175 0.000 1.277 48 G CA -0.227 44.824 45.100 -0.083 0.000 0.799 48 G HN 0.862 nan 8.290 nan 0.000 0.613 49 D N -1.632 118.538 120.400 -0.384 0.000 2.775 49 D HA -0.168 4.472 4.640 0.001 0.000 0.235 49 D C 1.614 177.677 176.300 -0.395 0.000 1.120 49 D CA 1.340 55.097 54.000 -0.405 0.000 0.708 49 D CB -0.981 39.608 40.800 -0.351 0.000 1.084 49 D HN 1.189 nan 8.370 nan 0.000 0.434 50 L N -1.019 120.034 121.223 -0.285 0.000 2.056 50 L HA 0.118 4.459 4.340 0.001 0.000 0.207 50 L C 0.431 176.923 176.870 -0.630 0.000 1.078 50 L CA 1.756 56.328 54.840 -0.447 0.000 0.749 50 L CB -0.046 41.806 42.059 -0.345 0.000 0.901 50 L HN 0.087 nan 8.230 nan 0.000 0.433 51 F N -1.753 118.048 119.950 -0.249 0.000 2.492 51 F HA 0.277 4.804 4.527 0.001 0.000 0.327 51 F C 1.407 177.109 175.800 -0.162 0.000 1.079 51 F CA -0.411 57.490 58.000 -0.165 0.000 0.967 51 F CB 1.032 39.962 39.000 -0.117 0.000 1.169 51 F HN -0.074 nan 8.300 nan 0.000 0.472 52 H N 0.073 119.164 119.070 0.034 0.000 2.470 52 H HA 0.111 4.668 4.556 0.001 0.000 0.289 52 H C 0.436 175.781 175.328 0.029 0.000 1.033 52 H CA 1.051 57.122 56.048 0.038 0.000 1.331 52 H CB 0.387 30.182 29.762 0.055 0.000 1.414 52 H HN 0.362 nan 8.280 nan 0.000 0.545 53 S N -1.232 114.504 115.700 0.059 0.000 2.548 53 S HA 0.298 4.768 4.470 0.001 0.000 0.286 53 S C 1.120 175.682 174.600 -0.062 0.000 1.098 53 S CA -0.186 57.988 58.200 -0.042 0.000 0.930 53 S CB 1.435 64.649 63.200 0.023 0.000 1.070 53 S HN 0.368 nan 8.310 nan 0.000 0.480 54 S N 2.995 118.636 115.700 -0.100 0.000 2.515 54 S HA 0.118 4.589 4.470 0.001 0.000 0.231 54 S C 0.902 175.424 174.600 -0.131 0.000 0.987 54 S CA 0.317 58.444 58.200 -0.122 0.000 0.936 54 S CB -0.324 62.813 63.200 -0.105 0.000 0.766 54 S HN 0.706 nan 8.310 nan 0.000 0.528 55 R N 2.310 122.753 120.500 -0.096 0.000 2.748 55 R HA 0.334 4.675 4.340 0.001 0.000 0.283 55 R C -2.768 173.495 176.300 -0.063 0.000 1.507 55 R CA -1.867 54.182 56.100 -0.086 0.000 1.666 55 R CB 0.904 31.173 30.300 -0.052 0.000 1.237 55 R HN 0.370 nan 8.270 nan 0.000 0.633 56 P HA -0.013 nan 4.420 nan 0.000 0.269 56 P C -0.129 177.168 177.300 -0.005 0.000 1.215 56 P CA 0.052 63.137 63.100 -0.024 0.000 0.780 56 P CB 1.131 32.790 31.700 -0.069 0.000 0.898 57 S N 1.737 117.461 115.700 0.041 0.000 2.600 57 S HA 0.201 4.672 4.470 0.001 0.000 0.265 57 S C -1.643 172.985 174.600 0.045 0.000 1.325 57 S CA -0.849 57.375 58.200 0.039 0.000 1.002 57 S CB -0.089 63.142 63.200 0.051 0.000 0.921 57 S HN 0.255 nan 8.310 nan 0.000 0.554 58 P HA 0.054 nan 4.420 nan 0.000 0.218 58 P C 1.667 179.005 177.300 0.063 0.000 1.149 58 P CA 1.466 64.594 63.100 0.047 0.000 0.817 58 P CB -0.446 31.276 31.700 0.036 0.000 0.785 59 G N -1.132 107.705 108.800 0.061 0.000 2.408 59 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 59 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 59 G C 1.466 176.421 174.900 0.092 0.000 1.150 59 G CA 1.277 46.417 45.100 0.067 0.000 0.776 59 G HN 0.177 nan 8.290 nan 0.000 0.542 60 T N 1.019 115.640 114.554 0.111 0.000 2.737 60 T HA -0.077 4.274 4.350 0.001 0.000 0.265 60 T C 2.255 177.088 174.700 0.222 0.000 1.038 60 T CA 1.019 63.216 62.100 0.161 0.000 1.144 60 T CB -0.220 68.764 68.868 0.194 0.000 0.866 60 T HN 0.102 nan 8.240 nan 0.000 0.434 61 L N 1.531 122.870 121.223 0.194 0.000 2.042 61 L HA -0.022 4.318 4.340 0.001 0.000 0.210 61 L C 2.374 179.361 176.870 0.196 0.000 1.076 61 L CA 1.835 56.799 54.840 0.207 0.000 0.749 61 L CB -0.483 41.642 42.059 0.110 0.000 0.893 61 L HN 0.107 nan 8.230 nan 0.000 0.432 62 K N -0.755 119.729 120.400 0.140 0.000 2.097 62 K HA -0.264 4.056 4.320 0.001 0.000 0.206 62 K C 2.258 178.926 176.600 0.113 0.000 1.049 62 K CA 1.610 57.962 56.287 0.110 0.000 0.933 62 K CB -0.026 32.519 32.500 0.075 0.000 0.717 62 K HN 0.111 nan 8.250 nan 0.000 0.442 63 K N 0.608 121.081 120.400 0.121 0.000 2.057 63 K HA -0.011 4.309 4.320 0.001 0.000 0.206 63 K C 1.756 178.440 176.600 0.139 0.000 1.050 63 K CA 1.389 57.744 56.287 0.113 0.000 0.935 63 K CB -0.339 32.226 32.500 0.107 0.000 0.715 63 K HN 0.227 nan 8.250 nan 0.000 0.439 64 A N 0.800 123.727 122.820 0.178 0.000 1.902 64 A HA -0.124 4.196 4.320 0.001 0.000 0.217 64 A C 2.220 179.926 177.584 0.203 0.000 1.181 64 A CA 1.697 53.851 52.037 0.196 0.000 0.623 64 A CB -0.688 18.494 19.000 0.303 0.000 0.818 64 A HN 0.350 nan 8.150 nan 0.000 0.443 65 I N -0.447 120.241 120.570 0.197 0.000 2.226 65 I HA -0.281 3.889 4.170 0.001 0.000 0.245 65 I C 2.970 179.149 176.117 0.105 0.000 1.100 65 I CA 1.134 62.535 61.300 0.168 0.000 1.374 65 I CB -0.388 37.709 38.000 0.161 0.000 1.057 65 I HN 0.381 nan 8.210 nan 0.000 0.413 66 A N 0.906 123.776 122.820 0.085 0.000 1.930 66 A HA -0.111 4.209 4.320 0.001 0.000 0.217 66 A C 2.283 179.889 177.584 0.037 0.000 1.175 66 A CA 1.162 53.228 52.037 0.049 0.000 0.627 66 A CB -0.688 18.337 19.000 0.041 0.000 0.815 66 A HN 0.368 nan 8.150 nan 0.000 0.443 67 L N -0.777 120.481 121.223 0.058 0.000 2.056 67 L HA -0.112 4.228 4.340 0.001 0.000 0.207 67 L C 2.293 179.141 176.870 -0.037 0.000 1.078 67 L CA 0.896 55.737 54.840 0.002 0.000 0.749 67 L CB -0.558 41.550 42.059 0.081 0.000 0.901 67 L HN 0.335 nan 8.230 nan 0.000 0.433 68 L N -0.511 120.745 121.223 0.056 0.000 2.465 68 L HA -0.132 4.209 4.340 0.001 0.000 0.224 68 L C 2.588 179.467 176.870 0.015 0.000 1.145 68 L CA 0.268 55.136 54.840 0.046 0.000 0.834 68 L CB -0.332 41.794 42.059 0.112 0.000 0.944 68 L HN 0.335 nan 8.230 nan 0.000 0.451 69 Q N -0.030 119.777 119.800 0.012 0.000 2.230 69 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 69 Q C 2.269 178.266 176.000 -0.005 0.000 0.963 69 Q CA 1.248 57.052 55.803 0.002 0.000 0.866 69 Q CB -0.023 28.714 28.738 -0.002 0.000 0.931 69 Q HN 0.562 nan 8.270 nan 0.000 0.452 70 I N 1.828 122.390 120.570 -0.014 0.000 2.091 70 I HA -0.266 3.904 4.170 0.001 0.000 0.239 70 I C -0.550 175.619 176.117 0.087 0.000 1.061 70 I CA 1.566 62.876 61.300 0.016 0.000 1.317 70 I CB -1.602 36.364 38.000 -0.058 0.000 1.031 70 I HN 0.157 nan 8.210 nan 0.000 0.401 71 P HA -0.161 nan 4.420 nan 0.000 0.219 71 P C 1.369 178.711 177.300 0.070 0.000 1.150 71 P CA 1.442 64.572 63.100 0.048 0.000 0.814 71 P CB 0.024 31.715 31.700 -0.016 0.000 0.787 72 K N 1.405 121.822 120.400 0.029 0.000 2.009 72 K HA -0.159 4.161 4.320 0.001 0.000 0.210 72 K C 2.056 178.650 176.600 -0.009 0.000 1.049 72 K CA 1.533 57.828 56.287 0.014 0.000 0.929 72 K CB -0.812 31.689 32.500 0.003 0.000 0.714 72 K HN -0.039 nan 8.250 nan 0.000 0.440 73 E N -0.150 120.012 120.200 -0.063 0.000 2.331 73 E HA -0.188 4.163 4.350 0.001 0.000 0.199 73 E C 0.770 177.154 176.600 -0.359 0.000 1.008 73 E CA 0.935 57.212 56.400 -0.205 0.000 0.843 73 E CB -0.134 29.399 29.700 -0.279 0.000 0.761 73 E HN 0.554 nan 8.360 nan 0.000 0.507 74 H N -0.514 118.559 119.070 0.007 0.000 2.528 74 H HA 0.220 4.776 4.556 0.001 0.000 0.282 74 H C 0.201 175.551 175.328 0.037 0.000 1.097 74 H CA -0.166 55.892 56.048 0.016 0.000 1.121 74 H CB 0.642 30.405 29.762 0.002 0.000 1.590 74 H HN -0.085 nan 8.280 nan 0.000 0.553 75 S N 0.960 116.721 115.700 0.101 0.000 3.581 75 S HA -0.181 4.289 4.470 0.001 0.000 0.354 75 S C 0.438 175.110 174.600 0.120 0.000 1.059 75 S CA 0.255 58.525 58.200 0.116 0.000 1.060 75 S CB -1.721 61.560 63.200 0.134 0.000 0.908 75 S HN 0.381 nan 8.310 nan 0.000 0.475 76 I N 2.828 123.452 120.570 0.091 0.000 2.297 76 I HA 0.262 4.432 4.170 0.001 0.000 0.291 76 I C -1.705 174.400 176.117 -0.019 0.000 1.033 76 I CA -2.221 59.111 61.300 0.053 0.000 1.253 76 I CB 1.045 39.072 38.000 0.045 0.000 1.396 76 I HN -0.022 nan 8.210 nan 0.000 0.476 77 P HA 0.100 nan 4.420 nan 0.000 0.271 77 P C -0.733 176.440 177.300 -0.212 0.000 1.218 77 P CA -0.128 62.791 63.100 -0.302 0.000 0.780 77 P CB 1.404 32.597 31.700 -0.845 0.000 0.901 78 V N 3.956 123.742 119.914 -0.213 0.000 2.350 78 V HA 0.310 4.430 4.120 0.001 0.000 0.285 78 V C -0.077 175.942 176.094 -0.125 0.000 1.014 78 V CA -0.368 61.890 62.300 -0.069 0.000 0.831 78 V CB 0.262 32.089 31.823 0.007 0.000 1.000 78 V HN 0.350 nan 8.190 nan 0.000 0.433 79 F N 3.098 123.135 119.950 0.145 0.000 2.404 79 F HA 0.821 5.348 4.527 0.001 0.000 0.339 79 F C 0.577 176.447 175.800 0.117 0.000 1.105 79 F CA -0.187 57.889 58.000 0.127 0.000 1.087 79 F CB 1.786 40.819 39.000 0.054 0.000 1.143 79 F HN 0.591 nan 8.300 nan 0.000 0.491 80 A N 3.679 126.665 122.820 0.278 0.000 2.606 80 A HA 0.863 5.184 4.320 0.001 0.000 0.293 80 A C -1.184 176.487 177.584 0.145 0.000 1.082 80 A CA -0.710 51.438 52.037 0.184 0.000 0.685 80 A CB 1.465 20.543 19.000 0.129 0.000 1.284 80 A HN 0.768 nan 8.150 nan 0.000 0.408 81 I N -1.895 118.741 120.570 0.109 0.000 2.892 81 I HA 0.689 4.859 4.170 0.001 0.000 0.306 81 I C -0.402 175.732 176.117 0.030 0.000 1.078 81 I CA -0.841 60.506 61.300 0.079 0.000 1.032 81 I CB 2.017 40.069 38.000 0.086 0.000 1.229 81 I HN 0.665 nan 8.210 nan 0.000 0.435 82 E N 2.107 122.309 120.200 0.003 0.000 2.331 82 E HA 0.428 4.778 4.350 0.001 0.000 0.272 82 E C 0.200 176.723 176.600 -0.128 0.000 1.036 82 E CA -0.484 55.883 56.400 -0.055 0.000 0.864 82 E CB 1.496 31.168 29.700 -0.047 0.000 1.035 82 E HN 0.836 nan 8.360 nan 0.000 0.408 83 G N 1.508 110.125 108.800 -0.306 0.000 2.509 83 G HA2 -0.050 3.910 3.960 0.001 0.000 0.269 83 G HA3 -0.050 3.910 3.960 0.001 0.000 0.269 83 G C 0.717 175.406 174.900 -0.350 0.000 1.416 83 G CA -0.356 44.351 45.100 -0.655 0.000 1.052 83 G HN 0.654 nan 8.290 nan 0.000 0.542 84 N N -0.583 117.829 118.700 -0.481 0.000 2.333 84 N HA -0.046 4.694 4.740 0.001 0.000 0.178 84 N C 2.158 177.474 175.510 -0.323 0.000 1.018 84 N CA 0.614 53.306 53.050 -0.596 0.000 0.882 84 N CB -0.226 37.565 38.487 -1.161 0.000 0.984 84 N HN 0.400 nan 8.380 nan 0.000 0.434 85 L N 0.674 121.737 121.223 -0.266 0.000 2.056 85 L HA 0.007 4.348 4.340 0.001 0.000 0.207 85 L C 1.967 178.734 176.870 -0.173 0.000 1.078 85 L CA 0.751 55.463 54.840 -0.213 0.000 0.749 85 L CB -0.317 41.605 42.059 -0.229 0.000 0.901 85 L HN -0.033 nan 8.230 nan 0.000 0.433 86 V N -0.328 119.490 119.914 -0.160 0.000 3.510 86 V HA -0.053 4.067 4.120 0.001 0.000 0.270 86 V C 1.494 177.517 176.094 -0.118 0.000 1.201 86 V CA 0.166 62.390 62.300 -0.126 0.000 1.166 86 V CB -0.961 30.803 31.823 -0.098 0.000 0.825 86 V HN 0.299 nan 8.190 nan 0.000 0.484 87 R N 0.858 121.289 120.500 -0.116 0.000 2.619 87 R HA -0.020 4.321 4.340 0.001 0.000 0.268 87 R C 1.120 177.375 176.300 -0.074 0.000 0.990 87 R CA 1.440 57.489 56.100 -0.085 0.000 1.092 87 R CB 0.591 30.845 30.300 -0.077 0.000 0.935 87 R HN 0.560 nan 8.270 nan 0.000 0.415 88 T N -1.060 113.457 114.554 -0.061 0.000 3.265 88 T HA 0.016 4.366 4.350 0.001 0.000 0.263 88 T C 0.999 175.675 174.700 -0.040 0.000 0.862 88 T CA 0.232 62.300 62.100 -0.054 0.000 0.900 88 T CB 0.035 68.864 68.868 -0.065 0.000 1.260 88 T HN 0.750 nan 8.240 nan 0.000 0.547 89 Q N 0.736 120.513 119.800 -0.039 0.000 1.598 89 Q HA -0.222 4.119 4.340 0.001 0.000 0.295 89 Q C -0.964 175.022 176.000 -0.025 0.000 1.394 89 Q CA 1.135 56.921 55.803 -0.029 0.000 0.945 89 Q CB -0.870 27.857 28.738 -0.020 0.000 2.310 89 Q HN 0.389 nan 8.270 nan 0.000 0.564 90 R N 1.670 122.159 120.500 -0.019 0.000 2.265 90 R HA 0.542 4.882 4.340 0.001 0.000 0.314 90 R C -0.027 176.258 176.300 -0.024 0.000 1.053 90 R CA 0.900 56.990 56.100 -0.017 0.000 0.931 90 R CB 0.751 31.045 30.300 -0.010 0.000 1.024 90 R HN 0.800 nan 8.270 nan 0.000 0.457 91 G N 4.825 113.609 108.800 -0.027 0.000 3.233 91 G HA2 -0.129 3.832 3.960 0.001 0.000 0.686 91 G HA3 -0.129 3.832 3.960 0.001 0.000 0.686 91 G C -2.637 172.234 174.900 -0.049 0.000 1.153 91 G CA -1.194 43.884 45.100 -0.036 0.000 0.853 91 G HN 0.400 nan 8.290 nan 0.000 0.582 92 P HA 0.334 nan 4.420 nan 0.000 0.265 92 P C 0.785 178.026 177.300 -0.098 0.000 1.187 92 P CA 0.506 63.562 63.100 -0.073 0.000 0.766 92 P CB 1.068 32.719 31.700 -0.082 0.000 0.820 93 S N 1.141 116.778 115.700 -0.105 0.000 2.645 93 S HA 0.075 4.546 4.470 0.001 0.000 0.266 93 S C 1.282 175.770 174.600 -0.187 0.000 1.258 93 S CA -0.501 57.619 58.200 -0.133 0.000 0.990 93 S CB 0.861 63.995 63.200 -0.109 0.000 0.967 93 S HN 0.308 nan 8.310 nan 0.000 0.556 94 V N 1.458 121.213 119.914 -0.264 0.000 2.594 94 V HA -0.086 4.034 4.120 0.001 0.000 0.253 94 V C 1.900 177.813 176.094 -0.302 0.000 1.069 94 V CA 1.685 63.755 62.300 -0.383 0.000 1.082 94 V CB -1.068 30.321 31.823 -0.724 0.000 0.680 94 V HN 0.821 nan 8.190 nan 0.000 0.469 95 L N -0.084 121.031 121.223 -0.179 0.000 2.056 95 L HA -0.162 4.179 4.340 0.001 0.000 0.207 95 L C 2.276 179.072 176.870 -0.123 0.000 1.078 95 L CA 2.308 57.099 54.840 -0.082 0.000 0.749 95 L CB -0.952 41.098 42.059 -0.015 0.000 0.901 95 L HN 0.412 nan 8.230 nan 0.000 0.433 96 N N 0.180 118.803 118.700 -0.128 0.000 2.069 96 N HA -0.243 4.498 4.740 0.001 0.000 0.191 96 N C 1.794 177.177 175.510 -0.211 0.000 1.031 96 N CA 0.971 53.945 53.050 -0.127 0.000 0.852 96 N CB -0.173 38.254 38.487 -0.101 0.000 1.018 96 N HN 0.112 nan 8.380 nan 0.000 0.423 97 L N 1.398 122.447 121.223 -0.289 0.000 2.012 97 L HA -0.124 4.216 4.340 0.001 0.000 0.210 97 L C 1.820 178.229 176.870 -0.768 0.000 1.073 97 L CA 1.490 56.034 54.840 -0.493 0.000 0.748 97 L CB -0.548 41.222 42.059 -0.481 0.000 0.891 97 L HN 0.242 nan 8.230 nan 0.000 0.431 98 L N -0.693 120.218 121.223 -0.521 0.000 2.127 98 L HA -0.243 4.097 4.340 0.001 0.000 0.211 98 L C 2.576 179.298 176.870 -0.246 0.000 1.089 98 L CA 1.686 56.305 54.840 -0.369 0.000 0.757 98 L CB -0.586 41.414 42.059 -0.099 0.000 0.899 98 L HN 0.481 nan 8.230 nan 0.000 0.434 99 E N 0.247 120.313 120.200 -0.223 0.000 2.077 99 E HA -0.245 4.105 4.350 0.001 0.000 0.193 99 E C 1.602 178.115 176.600 -0.145 0.000 0.989 99 E CA 1.361 57.647 56.400 -0.191 0.000 0.800 99 E CB 0.146 29.766 29.700 -0.134 0.000 0.746 99 E HN 0.403 nan 8.360 nan 0.000 0.452 100 D N -0.009 120.298 120.400 -0.156 0.000 2.149 100 D HA -0.170 4.470 4.640 0.001 0.000 0.198 100 D C 1.315 177.716 176.300 0.168 0.000 0.990 100 D CA 0.855 54.838 54.000 -0.028 0.000 0.839 100 D CB -0.220 40.546 40.800 -0.056 0.000 0.948 100 D HN 0.269 nan 8.370 nan 0.000 0.460 101 F N -0.111 119.805 119.950 -0.056 0.000 2.802 101 F HA 0.244 4.772 4.527 0.001 0.000 0.300 101 F C 1.964 177.721 175.800 -0.072 0.000 1.168 101 F CA 0.299 58.270 58.000 -0.049 0.000 1.433 101 F CB -0.878 38.103 39.000 -0.032 0.000 1.115 101 F HN -0.013 nan 8.300 nan 0.000 0.582 102 G N 0.758 109.585 108.800 0.045 0.000 2.198 102 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 102 G HA3 -0.306 3.655 3.960 0.001 0.000 0.260 102 G C 0.920 175.749 174.900 -0.118 0.000 1.025 102 G CA 0.552 45.598 45.100 -0.089 0.000 0.769 102 G HN 0.467 nan 8.290 nan 0.000 0.507 103 L N -1.175 119.999 121.223 -0.082 0.000 2.556 103 L HA 0.428 4.769 4.340 0.001 0.000 0.226 103 L C 1.201 178.000 176.870 -0.118 0.000 1.089 103 L CA 0.760 55.570 54.840 -0.051 0.000 0.864 103 L CB 0.333 42.429 42.059 0.063 0.000 1.067 103 L HN 0.511 nan 8.230 nan 0.000 0.477 104 V N -5.325 114.450 119.914 -0.231 0.000 3.232 104 V HA 0.482 4.603 4.120 0.001 0.000 0.303 104 V C -1.846 174.014 176.094 -0.391 0.000 1.311 104 V CA -1.007 61.166 62.300 -0.212 0.000 1.061 104 V CB 2.042 33.837 31.823 -0.047 0.000 1.085 104 V HN -0.040 nan 8.190 nan 0.000 0.447 105 Y N 0.175 120.416 120.300 -0.099 0.000 2.338 105 Y HA 0.714 5.265 4.550 0.001 0.000 0.333 105 Y C -0.041 175.896 175.900 0.062 0.000 0.968 105 Y CA -0.903 57.173 58.100 -0.041 0.000 1.123 105 Y CB 2.286 40.668 38.460 -0.131 0.000 1.165 105 Y HN 0.590 nan 8.280 nan 0.000 0.452 106 V N 5.731 125.760 119.914 0.193 0.000 2.432 106 V HA 0.246 4.366 4.120 0.001 0.000 0.271 106 V C 0.269 176.476 176.094 0.188 0.000 1.046 106 V CA -0.490 61.905 62.300 0.158 0.000 0.945 106 V CB 0.477 32.349 31.823 0.081 0.000 0.992 106 V HN 0.622 nan 8.190 nan 0.000 0.471 107 I N 4.446 125.132 120.570 0.193 0.000 2.396 107 I HA 0.771 4.942 4.170 0.001 0.000 0.292 107 I C 0.872 177.071 176.117 0.137 0.000 0.999 107 I CA 0.542 61.946 61.300 0.174 0.000 1.310 107 I CB 1.434 39.530 38.000 0.160 0.000 1.404 107 I HN 0.904 nan 8.210 nan 0.000 0.496 108 G N 5.556 114.443 108.800 0.144 0.000 2.315 108 G HA2 0.023 3.983 3.960 0.001 0.000 0.296 108 G HA3 0.023 3.983 3.960 0.001 0.000 0.296 108 G C -1.028 173.941 174.900 0.115 0.000 1.289 108 G CA -1.013 44.170 45.100 0.139 0.000 0.996 108 G HN 0.377 nan 8.290 nan 0.000 0.487 109 M N 0.602 120.256 119.600 0.089 0.000 2.250 109 M HA 0.613 5.093 4.480 0.001 0.000 0.344 109 M C 0.665 177.008 176.300 0.071 0.000 1.150 109 M CA -0.091 55.255 55.300 0.077 0.000 1.147 109 M CB 1.478 34.109 32.600 0.052 0.000 1.498 109 M HN 0.776 nan 8.290 nan 0.000 0.461 110 R N 0.671 121.229 120.500 0.096 0.000 2.716 110 R HA 0.393 4.733 4.340 0.001 0.000 0.271 110 R C -0.302 176.075 176.300 0.128 0.000 1.028 110 R CA -1.071 55.079 56.100 0.084 0.000 0.883 110 R CB 1.451 31.790 30.300 0.065 0.000 1.250 110 R HN 0.647 nan 8.270 nan 0.000 0.465 111 K N 0.665 121.122 120.400 0.095 0.000 2.025 111 K HA -0.022 4.298 4.320 0.001 0.000 0.207 111 K C -0.295 176.394 176.600 0.148 0.000 1.049 111 K CA 1.388 57.746 56.287 0.120 0.000 0.933 111 K CB 0.114 32.653 32.500 0.065 0.000 0.714 111 K HN 0.625 nan 8.250 nan 0.000 0.438 112 E N 1.014 121.239 120.200 0.042 0.000 2.242 112 E HA 0.148 4.498 4.350 0.001 0.000 0.275 112 E C -0.975 175.495 176.600 -0.217 0.000 1.002 112 E CA -0.525 55.837 56.400 -0.063 0.000 0.841 112 E CB 1.761 31.435 29.700 -0.044 0.000 1.109 112 E HN 0.050 nan 8.360 nan 0.000 0.394 113 K N 1.022 121.159 120.400 -0.438 0.000 2.295 113 K HA 0.297 4.617 4.320 0.001 0.000 0.270 113 K C -0.884 175.584 176.600 -0.220 0.000 1.011 113 K CA -0.149 55.821 56.287 -0.528 0.000 0.953 113 K CB 1.167 33.306 32.500 -0.603 0.000 0.956 113 K HN 0.160 nan 8.250 nan 0.000 0.477 114 V N 2.788 122.615 119.914 -0.146 0.000 2.808 114 V HA 0.374 4.495 4.120 0.001 0.000 0.308 114 V C -1.767 174.310 176.094 -0.028 0.000 1.099 114 V CA -0.469 61.803 62.300 -0.047 0.000 0.920 114 V CB 2.073 33.907 31.823 0.018 0.000 1.014 114 V HN 0.752 nan 8.190 nan 0.000 0.425 115 E N 4.971 125.163 120.200 -0.013 0.000 2.378 115 E HA 0.367 4.717 4.350 0.001 0.000 0.282 115 E C -1.424 175.170 176.600 -0.011 0.000 0.910 115 E CA -0.257 56.134 56.400 -0.014 0.000 0.816 115 E CB 1.926 31.609 29.700 -0.028 0.000 1.359 115 E HN 1.013 nan 8.360 nan 0.000 0.397 116 N N -0.420 118.270 118.700 -0.017 0.000 3.278 116 N HA 0.123 4.863 4.740 0.001 0.000 0.307 116 N C 0.745 176.171 175.510 -0.139 0.000 1.551 116 N CA -0.744 52.280 53.050 -0.044 0.000 0.794 116 N CB 0.669 39.175 38.487 0.031 0.000 1.770 116 N HN 0.199 nan 8.380 nan 0.000 0.612 117 E N -1.422 118.622 120.200 -0.261 0.000 2.267 117 E HA -0.165 4.186 4.350 0.001 0.000 0.197 117 E C -0.105 176.096 176.600 -0.665 0.000 0.998 117 E CA 1.339 57.426 56.400 -0.522 0.000 0.830 117 E CB -0.087 29.160 29.700 -0.755 0.000 0.751 117 E HN 0.656 nan 8.360 nan 0.000 0.491 118 Y N -0.927 119.235 120.300 -0.229 0.000 2.527 118 Y HA 0.361 4.912 4.550 0.001 0.000 0.247 118 Y C -0.191 175.643 175.900 -0.109 0.000 1.138 118 Y CA -0.662 57.294 58.100 -0.240 0.000 1.228 118 Y CB 1.057 39.124 38.460 -0.654 0.000 1.252 118 Y HN -0.127 nan 8.280 nan 0.000 0.531 119 L N -0.040 121.194 121.223 0.017 0.000 2.445 119 L HA 0.623 4.963 4.340 0.001 0.000 0.262 119 L C -0.567 176.328 176.870 0.041 0.000 0.974 119 L CA -0.644 54.244 54.840 0.079 0.000 0.822 119 L CB 2.714 44.851 42.059 0.129 0.000 1.339 119 L HN -0.184 nan 8.230 nan 0.000 0.409 120 T N 0.586 115.169 114.554 0.047 0.000 2.909 120 T HA 0.672 5.023 4.350 0.001 0.000 0.299 120 T C -0.955 173.769 174.700 0.039 0.000 1.073 120 T CA -0.280 61.836 62.100 0.027 0.000 0.999 120 T CB 1.667 70.546 68.868 0.019 0.000 1.098 120 T HN 0.560 nan 8.240 nan 0.000 0.477 121 S N 2.568 118.289 115.700 0.035 0.000 2.621 121 S HA 0.662 5.133 4.470 0.001 0.000 0.302 121 S C -0.950 173.718 174.600 0.112 0.000 1.093 121 S CA -0.920 57.325 58.200 0.075 0.000 1.017 121 S CB 1.615 64.836 63.200 0.035 0.000 1.077 121 S HN 0.829 nan 8.310 nan 0.000 0.517 122 E N 1.449 121.741 120.200 0.154 0.000 2.302 122 E HA 0.268 4.619 4.350 0.001 0.000 0.263 122 E C -0.739 175.920 176.600 0.098 0.000 0.897 122 E CA -0.679 55.785 56.400 0.107 0.000 0.809 122 E CB 1.167 30.881 29.700 0.022 0.000 1.270 122 E HN 0.558 nan 8.360 nan 0.000 0.410 123 R N 4.619 125.155 120.500 0.060 0.000 2.585 123 R HA 0.166 4.507 4.340 0.001 0.000 0.275 123 R C -0.529 175.641 176.300 -0.216 0.000 1.018 123 R CA 0.214 56.146 56.100 -0.281 0.000 1.072 123 R CB 0.457 30.584 30.300 -0.289 0.000 0.953 123 R HN 0.562 nan 8.270 nan 0.000 0.419 124 L N 2.502 123.558 121.223 -0.279 0.000 2.334 124 L HA 0.345 4.685 4.340 0.001 0.000 0.270 124 L C 1.625 178.399 176.870 -0.160 0.000 1.018 124 L CA -0.529 54.207 54.840 -0.172 0.000 0.811 124 L CB 1.725 43.702 42.059 -0.136 0.000 1.271 124 L HN 0.906 nan 8.230 nan 0.000 0.443 125 G N 0.104 108.837 108.800 -0.112 0.000 2.625 125 G HA2 -0.207 3.754 3.960 0.001 0.000 0.214 125 G HA3 -0.207 3.754 3.960 0.001 0.000 0.214 125 G C 0.874 175.723 174.900 -0.086 0.000 1.132 125 G CA 0.415 45.460 45.100 -0.092 0.000 0.782 125 G HN 0.769 nan 8.290 nan 0.000 0.538 126 N N -0.274 118.371 118.700 -0.091 0.000 2.270 126 N HA 0.188 4.929 4.740 0.001 0.000 0.198 126 N C 1.489 176.950 175.510 -0.082 0.000 1.117 126 N CA 0.878 53.886 53.050 -0.070 0.000 0.845 126 N CB 0.149 38.608 38.487 -0.047 0.000 0.980 126 N HN 0.370 nan 8.380 nan 0.000 0.486 127 G N -0.051 108.671 108.800 -0.130 0.000 2.268 127 G HA2 -0.272 3.688 3.960 0.001 0.000 0.240 127 G HA3 -0.272 3.688 3.960 0.001 0.000 0.240 127 G C -0.031 174.726 174.900 -0.239 0.000 1.010 127 G CA 0.259 45.267 45.100 -0.153 0.000 0.618 127 G HN 0.496 nan 8.290 nan 0.000 0.516 128 E N -0.881 119.199 120.200 -0.201 0.000 2.330 128 E HA 0.643 4.993 4.350 0.001 0.000 0.256 128 E C -0.807 175.592 176.600 -0.335 0.000 1.146 128 E CA -0.768 55.536 56.400 -0.160 0.000 0.945 128 E CB 0.691 30.389 29.700 -0.004 0.000 1.182 128 E HN 0.282 nan 8.360 nan 0.000 0.480 129 Y N 0.214 120.513 120.300 -0.002 0.000 2.429 129 Y HA 0.322 4.873 4.550 0.001 0.000 0.342 129 Y C -0.462 175.438 175.900 -0.001 0.000 1.004 129 Y CA -0.984 57.114 58.100 -0.003 0.000 1.075 129 Y CB 1.048 39.510 38.460 0.004 0.000 1.214 129 Y HN 0.257 nan 8.280 nan 0.000 0.455 130 L N 4.044 125.342 121.223 0.125 0.000 2.260 130 L HA 0.556 4.896 4.340 0.001 0.000 0.289 130 L C -0.960 175.968 176.870 0.096 0.000 1.057 130 L CA -0.384 54.499 54.840 0.073 0.000 0.811 130 L CB 0.350 42.399 42.059 -0.016 0.000 1.184 130 L HN 0.460 nan 8.230 nan 0.000 0.429 131 V N 5.779 125.759 119.914 0.111 0.000 2.439 131 V HA 0.465 4.585 4.120 0.001 0.000 0.282 131 V C 0.110 176.271 176.094 0.111 0.000 1.039 131 V CA -0.670 61.693 62.300 0.106 0.000 0.913 131 V CB 1.228 33.119 31.823 0.113 0.000 0.983 131 V HN 0.704 nan 8.190 nan 0.000 0.460 132 K N 2.516 122.969 120.400 0.088 0.000 2.328 132 K HA 0.675 4.995 4.320 0.001 0.000 0.246 132 K C 0.180 176.834 176.600 0.089 0.000 0.955 132 K CA -0.641 55.700 56.287 0.090 0.000 0.817 132 K CB 2.267 34.788 32.500 0.035 0.000 1.208 132 K HN 0.833 nan 8.250 nan 0.000 0.432 133 G N 0.565 109.377 108.800 0.019 0.000 2.444 133 G HA2 0.450 4.411 3.960 0.001 0.000 0.268 133 G HA3 0.450 4.411 3.960 0.001 0.000 0.268 133 G C -0.867 173.930 174.900 -0.170 0.000 1.203 133 G CA -0.346 44.691 45.100 -0.106 0.000 0.835 133 G HN 0.262 nan 8.290 nan 0.000 0.543 134 V N 1.702 121.602 119.914 -0.023 0.000 2.638 134 V HA 0.422 4.543 4.120 0.001 0.000 0.306 134 V C -1.471 174.706 176.094 0.137 0.000 1.052 134 V CA -0.680 61.619 62.300 -0.002 0.000 0.885 134 V CB 1.808 33.644 31.823 0.023 0.000 0.999 134 V HN 0.744 nan 8.190 nan 0.000 0.424 135 Y N 5.501 125.736 120.300 -0.109 0.000 2.373 135 Y HA 0.495 5.045 4.550 0.001 0.000 0.327 135 Y C 0.535 176.436 175.900 0.001 0.000 1.036 135 Y CA -0.540 57.550 58.100 -0.017 0.000 1.265 135 Y CB 0.651 38.935 38.460 -0.293 0.000 1.108 135 Y HN 0.800 nan 8.280 nan 0.000 0.471 136 K N 1.041 121.246 120.400 -0.324 0.000 1.699 136 K HA -0.359 3.961 4.320 0.001 0.000 0.127 136 K C 0.349 176.905 176.600 -0.073 0.000 1.157 136 K CA 1.939 58.098 56.287 -0.214 0.000 0.341 136 K CB -0.976 31.383 32.500 -0.235 0.000 0.645 136 K HN 0.662 nan 8.250 nan 0.000 0.848 137 D N 0.820 121.211 120.400 -0.014 0.000 2.355 137 D HA 0.054 4.695 4.640 0.001 0.000 0.218 137 D C -0.100 176.224 176.300 0.040 0.000 1.004 137 D CA 0.194 54.204 54.000 0.017 0.000 0.880 137 D CB 0.102 40.925 40.800 0.037 0.000 0.911 137 D HN 0.195 nan 8.370 nan 0.000 0.528 138 L N 0.914 122.170 121.223 0.056 0.000 2.325 138 L HA 0.426 4.767 4.340 0.001 0.000 0.279 138 L C -0.450 176.397 176.870 -0.038 0.000 1.054 138 L CA -0.275 54.594 54.840 0.049 0.000 0.804 138 L CB 1.455 43.578 42.059 0.108 0.000 1.200 138 L HN -0.192 nan 8.230 nan 0.000 0.436 139 E N 4.571 124.740 120.200 -0.052 0.000 2.212 139 E HA 0.506 4.856 4.350 0.001 0.000 0.268 139 E C -1.263 175.244 176.600 -0.154 0.000 0.902 139 E CA -0.574 55.795 56.400 -0.052 0.000 0.779 139 E CB 2.121 31.891 29.700 0.117 0.000 1.172 139 E HN 0.544 nan 8.360 nan 0.000 0.409 140 I N 3.697 124.171 120.570 -0.160 0.000 2.420 140 I HA 0.229 4.400 4.170 0.001 0.000 0.282 140 I C -0.697 175.458 176.117 0.064 0.000 1.019 140 I CA -0.689 60.475 61.300 -0.227 0.000 1.130 140 I CB 0.555 38.210 38.000 -0.575 0.000 1.262 140 I HN 0.364 nan 8.210 nan 0.000 0.454 141 H N 3.875 122.877 119.070 -0.114 0.000 2.496 141 H HA 0.907 5.464 4.556 0.001 0.000 0.342 141 H C 0.452 175.585 175.328 -0.326 0.000 1.170 141 H CA -1.398 54.602 56.048 -0.080 0.000 1.274 141 H CB 1.797 31.593 29.762 0.057 0.000 1.538 141 H HN 0.769 nan 8.280 nan 0.000 0.542 142 G N -0.260 108.439 108.800 -0.168 0.000 2.316 142 G HA2 0.438 4.399 3.960 0.001 0.000 0.296 142 G HA3 0.438 4.399 3.960 0.001 0.000 0.296 142 G C -1.426 173.517 174.900 0.071 0.000 1.399 142 G CA -0.480 44.443 45.100 -0.294 0.000 0.833 142 G HN 0.732 nan 8.290 nan 0.000 0.565 143 M N -0.650 119.000 119.600 0.084 0.000 2.578 143 M HA 0.707 5.187 4.480 0.001 0.000 0.276 143 M C -0.336 176.010 176.300 0.078 0.000 1.245 143 M CA -1.120 54.282 55.300 0.171 0.000 0.871 143 M CB 2.270 35.056 32.600 0.309 0.000 1.722 143 M HN 0.756 nan 8.290 nan 0.000 0.473 144 K N 0.815 121.237 120.400 0.037 0.000 2.187 144 K HA 0.140 4.460 4.320 0.001 0.000 0.247 144 K C -0.860 175.755 176.600 0.025 0.000 1.019 144 K CA -0.455 55.850 56.287 0.029 0.000 0.893 144 K CB 0.360 32.856 32.500 -0.007 0.000 1.025 144 K HN 0.720 nan 8.250 nan 0.000 0.500 145 Y N 1.312 121.579 120.300 -0.055 0.000 2.597 145 Y HA 0.049 4.599 4.550 0.001 0.000 0.336 145 Y C -0.504 175.302 175.900 -0.156 0.000 1.216 145 Y CA 0.254 58.335 58.100 -0.032 0.000 1.463 145 Y CB 0.574 39.035 38.460 0.002 0.000 1.303 145 Y HN 0.443 nan 8.280 nan 0.000 0.576 146 M N 4.743 123.837 119.600 -0.843 0.000 2.572 146 M HA 0.268 4.748 4.480 0.001 0.000 0.299 146 M C -0.234 175.570 176.300 -0.827 0.000 1.205 146 M CA -0.811 53.968 55.300 -0.869 0.000 0.876 146 M CB 1.990 33.775 32.600 -1.359 0.000 1.728 146 M HN 0.795 nan 8.290 nan 0.000 0.458 147 S N 0.091 115.589 115.700 -0.336 0.000 2.600 147 S HA 0.207 4.677 4.470 0.001 0.000 0.265 147 S C 1.165 175.892 174.600 0.212 0.000 1.325 147 S CA -0.021 58.175 58.200 -0.008 0.000 1.002 147 S CB 0.953 64.232 63.200 0.131 0.000 0.921 147 S HN 0.699 nan 8.310 nan 0.000 0.554 148 S N 1.238 117.057 115.700 0.199 0.000 2.348 148 S HA -0.109 4.361 4.470 0.001 0.000 0.221 148 S C 2.200 176.952 174.600 0.253 0.000 1.033 148 S CA 1.332 59.669 58.200 0.228 0.000 1.010 148 S CB -1.265 61.988 63.200 0.088 0.000 0.891 148 S HN 0.969 nan 8.310 nan 0.000 0.442 149 A N -0.166 122.760 122.820 0.176 0.000 1.940 149 A HA -0.175 4.146 4.320 0.001 0.000 0.219 149 A C 1.860 179.534 177.584 0.150 0.000 1.176 149 A CA 1.721 53.840 52.037 0.137 0.000 0.631 149 A CB -1.203 17.860 19.000 0.104 0.000 0.814 149 A HN 0.856 nan 8.150 nan 0.000 0.446 150 W N -0.511 120.765 121.300 -0.040 0.000 2.363 150 W HA -0.150 4.511 4.660 0.001 0.000 0.296 150 W C 1.600 177.996 176.519 -0.205 0.000 1.212 150 W CA 1.752 59.004 57.345 -0.156 0.000 1.260 150 W CB -0.305 28.990 29.460 -0.275 0.000 1.131 150 W HN 0.304 nan 8.180 nan 0.000 0.530 151 F N 0.870 120.962 119.950 0.237 0.000 2.259 151 F HA -0.117 4.410 4.527 0.001 0.000 0.298 151 F C 2.222 177.982 175.800 -0.066 0.000 1.088 151 F CA 1.854 59.900 58.000 0.078 0.000 1.358 151 F CB -0.571 38.528 39.000 0.166 0.000 1.040 151 F HN -0.078 nan 8.300 nan 0.000 0.505 152 E N -0.018 120.254 120.200 0.120 0.000 2.208 152 E HA -0.119 4.231 4.350 0.001 0.000 0.193 152 E C 2.211 178.774 176.600 -0.061 0.000 0.988 152 E CA 0.855 57.279 56.400 0.041 0.000 0.828 152 E CB -0.240 29.491 29.700 0.052 0.000 0.763 152 E HN 0.365 nan 8.360 nan 0.000 0.478 153 A N 1.242 123.970 122.820 -0.152 0.000 2.167 153 A HA -0.012 4.309 4.320 0.001 0.000 0.214 153 A C 0.680 178.065 177.584 -0.333 0.000 1.151 153 A CA 0.336 52.236 52.037 -0.228 0.000 0.735 153 A CB 0.104 18.952 19.000 -0.254 0.000 0.802 153 A HN 0.111 nan 8.150 nan 0.000 0.467 154 N N 1.444 119.886 118.700 -0.431 0.000 2.790 154 N HA 0.099 4.839 4.740 0.001 0.000 0.256 154 N C -1.276 174.090 175.510 -0.239 0.000 1.409 154 N CA -0.484 52.307 53.050 -0.432 0.000 0.799 154 N CB 0.925 38.935 38.487 -0.795 0.000 1.170 154 N HN 0.085 nan 8.380 nan 0.000 0.507 155 K N 1.800 122.123 120.400 -0.129 0.000 2.504 155 K HA -0.101 4.220 4.320 0.001 0.000 0.278 155 K C 0.747 177.337 176.600 -0.017 0.000 1.025 155 K CA 0.703 56.962 56.287 -0.046 0.000 1.093 155 K CB 0.316 32.795 32.500 -0.036 0.000 0.873 155 K HN 0.448 nan 8.250 nan 0.000 0.483 156 E N 0.916 121.140 120.200 0.039 0.000 2.539 156 E HA -0.270 4.081 4.350 0.001 0.000 0.253 156 E C 0.886 177.531 176.600 0.075 0.000 1.145 156 E CA 0.508 56.950 56.400 0.069 0.000 0.738 156 E CB -1.653 28.076 29.700 0.048 0.000 1.308 156 E HN 0.614 nan 8.360 nan 0.000 0.409 157 I N -0.030 120.578 120.570 0.063 0.000 2.335 157 I HA -0.225 3.945 4.170 0.001 0.000 0.251 157 I C 2.077 178.287 176.117 0.155 0.000 1.129 157 I CA 1.386 62.709 61.300 0.038 0.000 1.402 157 I CB -0.059 37.874 38.000 -0.111 0.000 1.069 157 I HN 0.271 nan 8.210 nan 0.000 0.424 158 L N -0.310 121.092 121.223 0.298 0.000 2.072 158 L HA -0.175 4.166 4.340 0.001 0.000 0.205 158 L C 2.431 179.511 176.870 0.350 0.000 1.079 158 L CA 1.288 56.385 54.840 0.429 0.000 0.752 158 L CB -0.709 41.617 42.059 0.445 0.000 0.906 158 L HN 0.088 nan 8.230 nan 0.000 0.436 159 K N -0.186 120.361 120.400 0.245 0.000 2.209 159 K HA -0.120 4.201 4.320 0.001 0.000 0.204 159 K C 2.251 178.936 176.600 0.140 0.000 1.048 159 K CA 1.025 57.438 56.287 0.210 0.000 0.940 159 K CB -0.023 32.572 32.500 0.158 0.000 0.729 159 K HN 0.248 nan 8.250 nan 0.000 0.451 160 R N 0.245 120.792 120.500 0.078 0.000 2.100 160 R HA 0.065 4.406 4.340 0.001 0.000 0.220 160 R C 2.170 178.437 176.300 -0.055 0.000 1.091 160 R CA 0.695 56.802 56.100 0.011 0.000 0.986 160 R CB -0.019 30.270 30.300 -0.018 0.000 0.888 160 R HN 0.135 nan 8.270 nan 0.000 0.444 161 L N -0.468 120.666 121.223 -0.149 0.000 2.162 161 L HA 0.047 4.387 4.340 0.001 0.000 0.205 161 L C 0.118 176.654 176.870 -0.556 0.000 1.086 161 L CA 0.714 55.275 54.840 -0.466 0.000 0.778 161 L CB 0.132 41.686 42.059 -0.841 0.000 0.928 161 L HN 0.006 nan 8.230 nan 0.000 0.446 162 F N -0.029 120.030 119.950 0.182 0.000 2.375 162 F HA 0.419 4.946 4.527 0.001 0.000 0.361 162 F C 0.355 176.378 175.800 0.372 0.000 1.117 162 F CA -0.574 57.609 58.000 0.306 0.000 1.037 162 F CB 0.839 40.053 39.000 0.358 0.000 1.192 162 F HN -0.224 nan 8.300 nan 0.000 0.452 163 R N 4.726 125.497 120.500 0.451 0.000 2.337 163 R HA 0.367 4.707 4.340 0.001 0.000 0.319 163 R C -2.609 173.823 176.300 0.220 0.000 0.954 163 R CA -1.924 54.328 56.100 0.254 0.000 0.840 163 R CB 1.506 31.884 30.300 0.129 0.000 1.164 163 R HN 0.284 nan 8.270 nan 0.000 0.472 164 P HA 0.014 nan 4.420 nan 0.000 0.271 164 P C -0.130 177.021 177.300 -0.248 0.000 1.216 164 P CA -0.151 62.593 63.100 -0.593 0.000 0.776 164 P CB 1.229 32.098 31.700 -1.385 0.000 0.881 165 T N -0.642 113.804 114.554 -0.179 0.000 2.793 165 T HA 0.146 4.497 4.350 0.001 0.000 0.299 165 T C 0.746 175.359 174.700 -0.145 0.000 1.038 165 T CA -0.121 61.927 62.100 -0.088 0.000 0.948 165 T CB -0.128 68.727 68.868 -0.021 0.000 1.231 165 T HN 0.168 nan 8.240 nan 0.000 0.538 166 D N -0.135 120.212 120.400 -0.089 0.000 2.347 166 D HA 0.078 4.718 4.640 0.001 0.000 0.215 166 D C 0.512 176.754 176.300 -0.096 0.000 0.976 166 D CA 0.680 54.624 54.000 -0.093 0.000 0.884 166 D CB -0.073 40.697 40.800 -0.050 0.000 0.915 166 D HN 0.584 nan 8.370 nan 0.000 0.526 167 N N 0.148 118.802 118.700 -0.076 0.000 2.790 167 N HA 0.464 5.205 4.740 0.001 0.000 0.256 167 N C -1.633 173.850 175.510 -0.045 0.000 1.409 167 N CA -0.199 52.836 53.050 -0.024 0.000 0.799 167 N CB 0.515 39.045 38.487 0.072 0.000 1.170 167 N HN -0.028 nan 8.380 nan 0.000 0.507 168 A N 2.296 125.029 122.820 -0.145 0.000 2.515 168 A HA 0.728 5.049 4.320 0.001 0.000 0.296 168 A C -1.048 176.538 177.584 0.003 0.000 1.094 168 A CA -0.522 51.431 52.037 -0.139 0.000 0.718 168 A CB 1.373 20.163 19.000 -0.350 0.000 1.307 168 A HN 0.418 nan 8.150 nan 0.000 0.408 169 I N 0.782 121.348 120.570 -0.006 0.000 2.646 169 I HA 0.460 4.630 4.170 0.001 0.000 0.299 169 I C -1.226 174.682 176.117 -0.349 0.000 1.036 169 I CA -0.859 60.397 61.300 -0.075 0.000 1.074 169 I CB 2.055 39.992 38.000 -0.105 0.000 1.258 169 I HN 0.573 nan 8.210 nan 0.000 0.430 170 L N 6.531 127.378 121.223 -0.626 0.000 2.341 170 L HA 0.618 4.958 4.340 0.001 0.000 0.278 170 L C -0.915 175.704 176.870 -0.418 0.000 1.005 170 L CA -0.267 54.083 54.840 -0.817 0.000 0.818 170 L CB 1.557 42.858 42.059 -1.264 0.000 1.259 170 L HN 0.642 nan 8.230 nan 0.000 0.418 171 M N 6.242 125.643 119.600 -0.333 0.000 2.190 171 M HA 0.651 5.131 4.480 0.001 0.000 0.312 171 M C -2.057 174.168 176.300 -0.125 0.000 0.990 171 M CA -0.261 54.943 55.300 -0.160 0.000 0.927 171 M CB 1.004 33.556 32.600 -0.080 0.000 1.571 171 M HN 0.591 nan 8.290 nan 0.000 0.427 172 L N 3.013 124.204 121.223 -0.053 0.000 2.393 172 L HA 0.470 4.811 4.340 0.001 0.000 0.260 172 L C -1.232 175.713 176.870 0.126 0.000 1.002 172 L CA -0.994 53.854 54.840 0.013 0.000 0.818 172 L CB 2.370 44.406 42.059 -0.037 0.000 1.369 172 L HN 0.673 nan 8.230 nan 0.000 0.412 173 H N 2.507 121.634 119.070 0.094 0.000 2.683 173 H HA 0.483 5.039 4.556 0.001 0.000 0.270 173 H C -1.265 174.151 175.328 0.147 0.000 1.201 173 H CA -0.180 55.970 56.048 0.170 0.000 1.277 173 H CB 0.492 30.360 29.762 0.177 0.000 1.400 173 H HN 0.374 nan 8.280 nan 0.000 0.504 174 Q N 2.750 122.562 119.800 0.020 0.000 2.435 174 Q HA 0.326 4.666 4.340 0.001 0.000 0.282 174 Q C -0.423 175.640 176.000 0.105 0.000 1.020 174 Q CA -0.803 54.975 55.803 -0.042 0.000 0.820 174 Q CB 2.026 30.715 28.738 -0.081 0.000 1.436 174 Q HN 0.788 nan 8.270 nan 0.000 0.395 175 G N 0.176 109.059 108.800 0.137 0.000 2.372 175 G HA2 0.483 4.444 3.960 0.001 0.000 0.283 175 G HA3 0.483 4.444 3.960 0.001 0.000 0.283 175 G C -0.576 174.427 174.900 0.172 0.000 1.177 175 G CA -0.212 45.036 45.100 0.247 0.000 0.842 175 G HN 0.203 nan 8.290 nan 0.000 0.503 176 V N 3.611 123.601 119.914 0.127 0.000 2.398 176 V HA 0.251 4.371 4.120 0.001 0.000 0.286 176 V C 1.670 177.658 176.094 -0.177 0.000 1.026 176 V CA -0.670 61.616 62.300 -0.023 0.000 0.868 176 V CB 1.299 33.103 31.823 -0.031 0.000 0.982 176 V HN 1.008 nan 8.190 nan 0.000 0.443 177 R N 3.086 123.335 120.500 -0.418 0.000 2.162 177 R HA -0.263 4.077 4.340 0.001 0.000 0.245 177 R C 1.777 177.752 176.300 -0.541 0.000 1.129 177 R CA 2.734 58.269 56.100 -0.942 0.000 0.940 177 R CB 0.053 29.717 30.300 -1.060 0.000 0.875 177 R HN 0.836 nan 8.270 nan 0.000 0.437 178 E N -0.412 119.573 120.200 -0.358 0.000 2.118 178 E HA -0.148 4.202 4.350 0.001 0.000 0.195 178 E C 1.930 178.391 176.600 -0.232 0.000 0.992 178 E CA 1.468 57.727 56.400 -0.236 0.000 0.804 178 E CB -0.062 29.547 29.700 -0.150 0.000 0.741 178 E HN 0.212 nan 8.360 nan 0.000 0.458 179 V N 0.302 120.026 119.914 -0.317 0.000 2.379 179 V HA -0.220 3.901 4.120 0.001 0.000 0.245 179 V C 2.092 177.962 176.094 -0.373 0.000 1.044 179 V CA 1.867 63.843 62.300 -0.541 0.000 1.036 179 V CB -0.454 30.979 31.823 -0.651 0.000 0.664 179 V HN 0.220 nan 8.190 nan 0.000 0.453 180 S N -0.237 115.309 115.700 -0.256 0.000 2.345 180 S HA -0.197 4.274 4.470 0.001 0.000 0.220 180 S C 1.927 176.439 174.600 -0.146 0.000 1.031 180 S CA 1.466 59.569 58.200 -0.162 0.000 0.996 180 S CB -0.312 62.887 63.200 -0.002 0.000 0.882 180 S HN 0.662 nan 8.310 nan 0.000 0.445 181 E N 1.377 121.481 120.200 -0.160 0.000 2.160 181 E HA -0.145 4.205 4.350 0.001 0.000 0.195 181 E C 2.267 178.817 176.600 -0.082 0.000 0.991 181 E CA 0.951 57.280 56.400 -0.118 0.000 0.810 181 E CB -0.268 29.343 29.700 -0.148 0.000 0.742 181 E HN 0.515 nan 8.360 nan 0.000 0.466 182 A N 1.177 123.946 122.820 -0.085 0.000 1.902 182 A HA -0.155 4.165 4.320 0.001 0.000 0.217 182 A C 1.974 179.557 177.584 -0.003 0.000 1.181 182 A CA 1.253 53.278 52.037 -0.019 0.000 0.623 182 A CB -0.238 18.784 19.000 0.037 0.000 0.818 182 A HN 0.051 nan 8.150 nan 0.000 0.443 183 R N -1.185 119.295 120.500 -0.033 0.000 2.334 183 R HA 0.265 4.606 4.340 0.001 0.000 0.220 183 R C 0.690 176.978 176.300 -0.020 0.000 0.917 183 R CA 0.458 56.550 56.100 -0.012 0.000 1.073 183 R CB -0.057 30.227 30.300 -0.026 0.000 1.056 183 R HN 0.652 nan 8.270 nan 0.000 0.506 184 G N 1.808 110.585 108.800 -0.039 0.000 2.385 184 G HA2 -0.267 3.693 3.960 0.001 0.000 0.294 184 G HA3 -0.267 3.693 3.960 0.001 0.000 0.294 184 G C -0.589 174.257 174.900 -0.090 0.000 1.070 184 G CA 0.126 45.200 45.100 -0.042 0.000 1.172 184 G HN 0.389 nan 8.290 nan 0.000 0.516 185 E N -0.288 119.809 120.200 -0.171 0.000 2.430 185 E HA 0.423 4.774 4.350 0.001 0.000 0.279 185 E C -1.013 175.340 176.600 -0.412 0.000 1.003 185 E CA -0.656 55.496 56.400 -0.414 0.000 0.801 185 E CB 1.500 30.913 29.700 -0.479 0.000 1.313 185 E HN 0.274 nan 8.360 nan 0.000 0.459 186 D N 0.978 120.950 120.400 -0.713 0.000 2.938 186 D HA 0.115 4.756 4.640 0.001 0.000 0.369 186 D C -0.899 175.175 176.300 -0.376 0.000 1.301 186 D CA -0.307 53.530 54.000 -0.272 0.000 0.805 186 D CB -0.278 40.446 40.800 -0.126 0.000 1.161 186 D HN 0.298 nan 8.370 nan 0.000 0.474 187 Y N 1.482 121.793 120.300 0.018 0.000 2.960 187 Y HA 0.402 4.952 4.550 0.001 0.000 0.343 187 Y C -0.453 175.480 175.900 0.054 0.000 1.106 187 Y CA -1.542 56.529 58.100 -0.047 0.000 1.221 187 Y CB -0.305 38.151 38.460 -0.006 0.000 1.232 187 Y HN 0.028 nan 8.280 nan 0.000 0.577 188 F N -1.933 118.079 119.950 0.103 0.000 2.629 188 F HA 0.842 5.370 4.527 0.001 0.000 0.316 188 F C 0.119 175.925 175.800 0.011 0.000 1.081 188 F CA -1.461 56.560 58.000 0.034 0.000 0.954 188 F CB 1.741 40.714 39.000 -0.045 0.000 1.337 188 F HN -0.095 nan 8.300 nan 0.000 0.474 189 E N 1.175 121.456 120.200 0.134 0.000 2.541 189 E HA 0.339 4.690 4.350 0.001 0.000 0.219 189 E C -0.226 176.273 176.600 -0.169 0.000 0.922 189 E CA 0.283 56.678 56.400 -0.009 0.000 1.095 189 E CB 1.204 30.863 29.700 -0.068 0.000 1.112 189 E HN 0.642 nan 8.360 nan 0.000 0.516 190 I N -3.792 116.691 120.570 -0.145 0.000 3.195 190 I HA 0.823 4.994 4.170 0.001 0.000 0.313 190 I C -0.207 175.814 176.117 -0.161 0.000 1.237 190 I CA -1.612 59.533 61.300 -0.258 0.000 0.963 190 I CB 1.950 39.645 38.000 -0.508 0.000 1.278 190 I HN -0.098 nan 8.210 nan 0.000 0.460 191 G N 1.060 109.741 108.800 -0.199 0.000 2.511 191 G HA2 0.546 4.507 3.960 0.001 0.000 0.318 191 G HA3 0.546 4.507 3.960 0.001 0.000 0.318 191 G C 0.207 174.938 174.900 -0.282 0.000 1.210 191 G CA -0.952 44.001 45.100 -0.244 0.000 0.969 191 G HN 0.780 nan 8.290 nan 0.000 0.484 192 L N 0.867 121.895 121.223 -0.324 0.000 2.081 192 L HA -0.102 4.239 4.340 0.001 0.000 0.212 192 L C 2.999 179.527 176.870 -0.570 0.000 1.080 192 L CA 1.532 56.059 54.840 -0.521 0.000 0.754 192 L CB -0.255 41.542 42.059 -0.438 0.000 0.893 192 L HN 0.723 nan 8.230 nan 0.000 0.433 193 G N -0.667 107.988 108.800 -0.241 0.000 2.462 193 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 193 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 193 G C 1.123 175.995 174.900 -0.046 0.000 1.121 193 G CA 0.818 45.881 45.100 -0.061 0.000 0.758 193 G HN 0.368 nan 8.290 nan 0.000 0.559 194 D N 0.197 120.527 120.400 -0.117 0.000 2.269 194 D HA 0.007 4.648 4.640 0.001 0.000 0.208 194 D C 1.248 177.541 176.300 -0.013 0.000 0.963 194 D CA 0.136 54.108 54.000 -0.047 0.000 0.864 194 D CB 0.106 40.857 40.800 -0.083 0.000 0.936 194 D HN 0.256 nan 8.370 nan 0.000 0.505 195 L N 3.142 124.274 121.223 -0.151 0.000 2.453 195 L HA 0.129 4.470 4.340 0.001 0.000 0.272 195 L C -1.953 175.067 176.870 0.249 0.000 1.182 195 L CA -1.425 53.375 54.840 -0.066 0.000 0.858 195 L CB 0.254 42.022 42.059 -0.485 0.000 1.120 195 L HN -0.187 nan 8.230 nan 0.000 0.474 196 P HA 0.109 nan 4.420 nan 0.000 0.275 196 P C -0.868 176.774 177.300 0.571 0.000 1.227 196 P CA -0.362 63.003 63.100 0.441 0.000 0.781 196 P CB 0.779 32.777 31.700 0.497 0.000 0.906 197 E N 0.576 120.993 120.200 0.362 0.000 2.349 197 E HA 0.416 4.767 4.350 0.001 0.000 0.262 197 E C 0.977 177.676 176.600 0.165 0.000 1.088 197 E CA -0.357 56.186 56.400 0.239 0.000 0.899 197 E CB 0.262 29.976 29.700 0.022 0.000 1.044 197 E HN 0.757 nan 8.360 nan 0.000 0.420 198 G N 0.694 109.545 108.800 0.086 0.000 2.238 198 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 198 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 198 G C -0.337 174.426 174.900 -0.230 0.000 0.996 198 G CA -0.466 44.577 45.100 -0.096 0.000 0.632 198 G HN 0.447 nan 8.290 nan 0.000 0.503 199 Y N 0.698 120.938 120.300 -0.101 0.000 2.346 199 Y HA 0.523 5.074 4.550 0.001 0.000 0.330 199 Y C 1.942 177.615 175.900 -0.379 0.000 1.178 199 Y CA -0.053 57.834 58.100 -0.355 0.000 1.331 199 Y CB 0.829 38.880 38.460 -0.681 0.000 1.253 199 Y HN 0.034 nan 8.280 nan 0.000 0.529 200 L N 2.691 123.739 121.223 -0.291 0.000 2.492 200 L HA -0.002 4.338 4.340 0.001 0.000 0.223 200 L C -0.611 176.158 176.870 -0.168 0.000 1.132 200 L CA 0.521 55.089 54.840 -0.453 0.000 0.850 200 L CB -0.106 41.245 42.059 -1.180 0.000 0.966 200 L HN 0.604 nan 8.230 nan 0.000 0.454 201 Y N -1.279 118.865 120.300 -0.259 0.000 2.474 201 Y HA 0.315 4.865 4.550 0.001 0.000 0.326 201 Y C -1.546 174.156 175.900 -0.331 0.000 1.160 201 Y CA -1.249 56.817 58.100 -0.058 0.000 1.056 201 Y CB 1.125 39.750 38.460 0.275 0.000 1.330 201 Y HN -0.136 nan 8.280 nan 0.000 0.447 202 Y N 4.438 124.516 120.300 -0.370 0.000 2.587 202 Y HA 0.664 5.215 4.550 0.001 0.000 0.328 202 Y C 0.130 175.758 175.900 -0.453 0.000 0.980 202 Y CA -0.747 57.159 58.100 -0.323 0.000 1.272 202 Y CB 1.425 39.726 38.460 -0.266 0.000 1.094 202 Y HN 0.718 nan 8.280 nan 0.000 0.503 203 A N 5.939 128.681 122.820 -0.129 0.000 2.527 203 A HA 0.550 4.871 4.320 0.001 0.000 0.313 203 A C -0.274 177.321 177.584 0.019 0.000 1.410 203 A CA -0.341 51.636 52.037 -0.101 0.000 1.060 203 A CB -0.443 18.424 19.000 -0.221 0.000 1.137 203 A HN 0.794 nan 8.150 nan 0.000 0.542 204 L N 1.709 122.954 121.223 0.036 0.000 2.416 204 L HA 0.863 5.203 4.340 0.001 0.000 0.263 204 L C 0.827 177.787 176.870 0.149 0.000 1.065 204 L CA -0.640 54.136 54.840 -0.107 0.000 0.798 204 L CB 1.660 43.272 42.059 -0.744 0.000 1.267 204 L HN 0.687 nan 8.230 nan 0.000 0.467 205 G N -2.222 106.702 108.800 0.207 0.000 2.677 205 G HA2 0.477 4.438 3.960 0.001 0.000 0.291 205 G HA3 0.477 4.438 3.960 0.001 0.000 0.291 205 G C -0.667 174.325 174.900 0.152 0.000 1.435 205 G CA 0.040 45.350 45.100 0.350 0.000 0.826 205 G HN 0.857 nan 8.290 nan 0.000 0.491 206 H N -0.707 118.273 119.070 -0.150 0.000 4.544 206 H HA -0.165 4.391 4.556 0.001 0.000 0.103 206 H C -0.294 174.828 175.328 -0.344 0.000 0.623 206 H CA 0.317 56.084 56.048 -0.468 0.000 0.989 206 H CB -0.824 28.537 29.762 -0.670 0.000 0.413 206 H HN 0.432 nan 8.280 nan 0.000 0.787 207 I N 3.135 123.437 120.570 -0.447 0.000 2.342 207 I HA 0.075 4.245 4.170 0.001 0.000 0.291 207 I C 1.317 177.293 176.117 -0.235 0.000 1.010 207 I CA 0.033 60.964 61.300 -0.616 0.000 1.308 207 I CB 1.023 38.419 38.000 -1.007 0.000 1.400 207 I HN 0.346 nan 8.210 nan 0.000 0.488 208 H N 4.740 123.616 119.070 -0.323 0.000 2.547 208 H HA 0.075 4.632 4.556 0.001 0.000 0.272 208 H C -0.025 175.244 175.328 -0.099 0.000 0.989 208 H CA 0.342 56.257 56.048 -0.222 0.000 1.214 208 H CB 0.253 29.802 29.762 -0.355 0.000 1.389 208 H HN 0.412 nan 8.280 nan 0.000 0.577 209 K N 2.357 122.769 120.400 0.020 0.000 2.293 209 K HA 0.158 4.479 4.320 0.001 0.000 0.267 209 K C -0.174 176.470 176.600 0.073 0.000 1.010 209 K CA -0.678 55.622 56.287 0.023 0.000 0.875 209 K CB 1.760 34.256 32.500 -0.008 0.000 1.106 209 K HN 0.279 nan 8.250 nan 0.000 0.450 210 R N 2.192 122.750 120.500 0.097 0.000 2.587 210 R HA -0.097 4.244 4.340 0.001 0.000 0.268 210 R C -1.027 175.397 176.300 0.208 0.000 0.978 210 R CA 0.516 56.722 56.100 0.177 0.000 1.097 210 R CB 0.125 30.481 30.300 0.094 0.000 0.917 210 R HN 0.646 nan 8.270 nan 0.000 0.414 211 Y N 0.094 120.460 120.300 0.111 0.000 2.519 211 Y HA 0.280 4.830 4.550 0.001 0.000 0.336 211 Y C -1.458 174.466 175.900 0.039 0.000 1.089 211 Y CA -0.917 57.231 58.100 0.081 0.000 1.025 211 Y CB 2.397 40.939 38.460 0.137 0.000 1.318 211 Y HN 0.900 nan 8.280 nan 0.000 0.452 212 E N 4.259 124.319 120.200 -0.233 0.000 2.281 212 E HA 0.449 4.799 4.350 0.001 0.000 0.266 212 E C -1.699 174.777 176.600 -0.207 0.000 0.893 212 E CA -0.337 55.974 56.400 -0.149 0.000 0.798 212 E CB 2.029 31.643 29.700 -0.143 0.000 1.245 212 E HN 0.730 nan 8.360 nan 0.000 0.410 213 T N 1.536 116.068 114.554 -0.037 0.000 2.604 213 T HA 0.561 4.912 4.350 0.001 0.000 0.267 213 T C -1.265 173.441 174.700 0.010 0.000 0.923 213 T CA -0.412 61.683 62.100 -0.008 0.000 1.077 213 T CB 1.630 70.582 68.868 0.141 0.000 1.392 213 T HN 0.309 nan 8.240 nan 0.000 0.531 214 S N -0.017 115.703 115.700 0.033 0.000 2.536 214 S HA 0.725 5.196 4.470 0.001 0.000 0.287 214 S C -2.135 172.521 174.600 0.095 0.000 1.101 214 S CA -0.528 57.702 58.200 0.050 0.000 0.950 214 S CB 1.284 64.504 63.200 0.032 0.000 1.056 214 S HN 0.652 nan 8.310 nan 0.000 0.481 215 Y N 2.871 123.118 120.300 -0.088 0.000 2.442 215 Y HA 0.498 5.048 4.550 0.001 0.000 0.330 215 Y C 0.275 176.141 175.900 -0.057 0.000 1.100 215 Y CA 0.093 58.102 58.100 -0.152 0.000 1.034 215 Y CB 1.808 40.040 38.460 -0.379 0.000 1.285 215 Y HN 0.945 nan 8.280 nan 0.000 0.440 216 S N 3.907 119.209 115.700 -0.663 0.000 3.581 216 S HA -0.194 4.276 4.470 0.001 0.000 0.354 216 S C 1.085 175.611 174.600 -0.124 0.000 1.059 216 S CA 2.037 59.971 58.200 -0.443 0.000 1.060 216 S CB -1.750 61.198 63.200 -0.419 0.000 0.908 216 S HN 2.547 nan 8.310 nan 0.000 0.475 217 G N -1.205 107.545 108.800 -0.083 0.000 2.155 217 G HA2 -0.272 3.689 3.960 0.001 0.000 0.257 217 G HA3 -0.272 3.689 3.960 0.001 0.000 0.257 217 G C 0.059 174.984 174.900 0.040 0.000 0.983 217 G CA 0.595 45.684 45.100 -0.018 0.000 0.676 217 G HN 1.354 nan 8.290 nan 0.000 0.528 218 S N 0.399 116.163 115.700 0.106 0.000 2.599 218 S HA 0.722 5.192 4.470 0.001 0.000 0.294 218 S C -2.775 171.939 174.600 0.189 0.000 1.094 218 S CA -1.207 57.098 58.200 0.175 0.000 0.931 218 S CB 2.739 66.090 63.200 0.251 0.000 1.093 218 S HN 0.079 nan 8.310 nan 0.000 0.488 219 P HA 0.268 nan 4.420 nan 0.000 0.271 219 P C -1.344 175.915 177.300 -0.067 0.000 1.216 219 P CA -0.266 62.858 63.100 0.040 0.000 0.771 219 P CB 0.443 32.194 31.700 0.086 0.000 0.864 220 V N 4.758 124.616 119.914 -0.093 0.000 2.407 220 V HA 0.354 4.474 4.120 0.001 0.000 0.291 220 V C -0.100 175.885 176.094 -0.182 0.000 1.018 220 V CA -0.486 61.725 62.300 -0.149 0.000 0.842 220 V CB 1.925 33.667 31.823 -0.135 0.000 0.996 220 V HN 0.220 nan 8.190 nan 0.000 0.426 221 V N 5.281 125.033 119.914 -0.270 0.000 2.638 221 V HA 0.502 4.623 4.120 0.001 0.000 0.306 221 V C -1.319 174.697 176.094 -0.131 0.000 1.052 221 V CA -0.831 61.362 62.300 -0.178 0.000 0.885 221 V CB 2.144 33.851 31.823 -0.194 0.000 0.999 221 V HN 0.749 nan 8.190 nan 0.000 0.424 222 Y N 5.885 126.201 120.300 0.027 0.000 2.334 222 Y HA 0.396 4.947 4.550 0.001 0.000 0.336 222 Y C -1.474 174.451 175.900 0.042 0.000 0.960 222 Y CA -1.878 56.253 58.100 0.051 0.000 1.164 222 Y CB 2.512 41.015 38.460 0.071 0.000 1.155 222 Y HN 0.460 nan 8.280 nan 0.000 0.478 223 P HA 0.076 nan 4.420 nan 0.000 0.231 223 P C 0.536 178.044 177.300 0.346 0.000 1.168 223 P CA 1.245 64.549 63.100 0.340 0.000 0.779 223 P CB 0.755 32.553 31.700 0.165 0.000 0.844 224 G N 0.719 109.672 108.800 0.255 0.000 2.829 224 G HA2 -0.133 3.828 3.960 0.001 0.000 0.628 224 G HA3 -0.133 3.828 3.960 0.001 0.000 0.628 224 G C -0.118 174.852 174.900 0.117 0.000 1.412 224 G CA -0.233 44.973 45.100 0.177 0.000 0.864 224 G HN 0.468 nan 8.290 nan 0.000 0.544 225 S N -0.814 114.883 115.700 -0.004 0.000 2.608 225 S HA 0.564 5.034 4.470 0.001 0.000 0.261 225 S C 1.726 176.315 174.600 -0.018 0.000 1.314 225 S CA 0.021 58.168 58.200 -0.088 0.000 0.992 225 S CB 1.290 64.306 63.200 -0.306 0.000 0.935 225 S HN 0.937 nan 8.310 nan 0.000 0.564 226 L N -0.408 120.792 121.223 -0.038 0.000 2.168 226 L HA 0.228 4.568 4.340 0.001 0.000 0.203 226 L C 1.090 177.842 176.870 -0.196 0.000 1.078 226 L CA 0.815 55.621 54.840 -0.057 0.000 0.780 226 L CB -0.254 41.785 42.059 -0.033 0.000 0.939 226 L HN 0.630 nan 8.230 nan 0.000 0.451 227 E N 0.532 120.503 120.200 -0.382 0.000 2.222 227 E HA 0.290 4.641 4.350 0.001 0.000 0.272 227 E C -0.431 175.893 176.600 -0.459 0.000 0.982 227 E CA -0.565 55.470 56.400 -0.608 0.000 0.842 227 E CB 1.339 30.230 29.700 -1.349 0.000 1.144 227 E HN 0.078 nan 8.360 nan 0.000 0.397 228 R N 1.452 121.598 120.500 -0.591 0.000 2.522 228 R HA -0.052 4.289 4.340 0.001 0.000 0.284 228 R C 1.214 177.298 176.300 -0.360 0.000 1.032 228 R CA 0.132 55.865 56.100 -0.613 0.000 1.049 228 R CB 0.845 30.431 30.300 -1.190 0.000 0.956 228 R HN 0.653 nan 8.270 nan 0.000 0.422 229 W N 3.409 124.555 121.300 -0.257 0.000 2.408 229 W HA -0.143 4.518 4.660 0.001 0.000 0.311 229 W C -0.132 176.438 176.519 0.085 0.000 1.190 229 W CA 1.699 59.025 57.345 -0.032 0.000 1.321 229 W CB 0.339 29.842 29.460 0.072 0.000 1.143 229 W HN 0.721 nan 8.180 nan 0.000 0.501 230 D N -3.792 116.670 120.400 0.104 0.000 2.838 230 D HA 0.121 4.761 4.640 0.001 0.000 0.334 230 D C 0.059 176.528 176.300 0.282 0.000 1.315 230 D CA -0.689 53.408 54.000 0.161 0.000 0.917 230 D CB -0.332 40.538 40.800 0.116 0.000 1.435 230 D HN -0.172 nan 8.370 nan 0.000 0.517 231 F N 0.007 120.248 119.950 0.483 0.000 2.604 231 F HA 0.251 4.779 4.527 0.001 0.000 0.298 231 F C 2.417 178.454 175.800 0.395 0.000 1.131 231 F CA 0.877 59.137 58.000 0.434 0.000 1.457 231 F CB 0.082 39.227 39.000 0.242 0.000 1.095 231 F HN 0.545 nan 8.300 nan 0.000 0.574 232 G N -1.280 107.770 108.800 0.416 0.000 2.598 232 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 232 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 232 G C 0.687 175.630 174.900 0.072 0.000 1.131 232 G CA 0.465 45.755 45.100 0.317 0.000 0.785 232 G HN 0.193 nan 8.290 nan 0.000 0.539 233 D N -0.079 120.364 120.400 0.072 0.000 2.895 233 D HA 0.164 4.805 4.640 0.001 0.000 0.258 233 D C 0.190 176.387 176.300 -0.172 0.000 1.311 233 D CA -1.151 52.772 54.000 -0.127 0.000 0.843 233 D CB -0.533 40.264 40.800 -0.005 0.000 1.055 233 D HN 0.376 nan 8.370 nan 0.000 0.486 234 Y N -0.976 119.404 120.300 0.133 0.000 2.457 234 Y HA 0.201 4.751 4.550 0.001 0.000 0.341 234 Y C 1.627 177.554 175.900 0.045 0.000 1.240 234 Y CA -0.585 57.598 58.100 0.138 0.000 1.437 234 Y CB 0.476 39.016 38.460 0.135 0.000 1.328 234 Y HN -0.017 nan 8.280 nan 0.000 0.588 235 E N 0.972 121.314 120.200 0.237 0.000 2.033 235 E HA 0.071 4.421 4.350 0.001 0.000 0.189 235 E C -0.685 176.014 176.600 0.165 0.000 0.979 235 E CA 1.016 57.502 56.400 0.143 0.000 0.802 235 E CB 0.259 30.029 29.700 0.116 0.000 0.763 235 E HN 0.529 nan 8.360 nan 0.000 0.449 236 V N 0.442 120.393 119.914 0.062 0.000 2.925 236 V HA 0.424 4.545 4.120 0.001 0.000 0.311 236 V C -0.597 175.156 176.094 -0.568 0.000 1.104 236 V CA -0.956 61.124 62.300 -0.367 0.000 0.954 236 V CB 1.837 33.188 31.823 -0.788 0.000 1.022 236 V HN 0.125 nan 8.190 nan 0.000 0.427 237 R N 2.008 121.970 120.500 -0.896 0.000 2.480 237 R HA 0.612 4.952 4.340 0.001 0.000 0.306 237 R C -2.031 173.861 176.300 -0.680 0.000 0.958 237 R CA -0.479 55.068 56.100 -0.921 0.000 0.861 237 R CB 1.468 30.998 30.300 -1.283 0.000 1.171 237 R HN 0.769 nan 8.270 nan 0.000 0.445 238 Y N 1.591 121.751 120.300 -0.234 0.000 2.393 238 Y HA 0.304 4.855 4.550 0.001 0.000 0.341 238 Y C -0.183 175.757 175.900 0.067 0.000 0.988 238 Y CA -0.739 57.299 58.100 -0.104 0.000 1.078 238 Y CB 2.344 40.614 38.460 -0.316 0.000 1.203 238 Y HN 0.531 nan 8.280 nan 0.000 0.453 239 E N 4.068 124.517 120.200 0.415 0.000 2.255 239 E HA 0.068 4.419 4.350 0.001 0.000 0.256 239 E C -1.452 175.405 176.600 0.428 0.000 0.887 239 E CA -0.683 55.933 56.400 0.360 0.000 0.782 239 E CB 0.979 30.777 29.700 0.163 0.000 1.214 239 E HN 0.739 nan 8.360 nan 0.000 0.417 240 W N 6.281 127.719 121.300 0.230 0.000 2.308 240 W HA 0.015 4.676 4.660 0.001 0.000 0.324 240 W C -0.191 176.286 176.519 -0.070 0.000 1.387 240 W CA 0.309 57.562 57.345 -0.153 0.000 1.250 240 W CB 0.785 30.103 29.460 -0.237 0.000 1.257 240 W HN 0.698 nan 8.180 nan 0.000 0.554 241 D N 2.868 122.843 120.400 -0.709 0.000 2.402 241 D HA 0.192 4.832 4.640 0.001 0.000 0.216 241 D C 1.414 177.312 176.300 -0.670 0.000 1.128 241 D CA 0.367 54.070 54.000 -0.495 0.000 0.833 241 D CB 0.237 40.837 40.800 -0.333 0.000 0.971 241 D HN 0.667 nan 8.370 nan 0.000 0.503 242 G N 0.388 108.387 108.800 -1.334 0.000 2.254 242 G HA2 -0.256 3.705 3.960 0.001 0.000 0.225 242 G HA3 -0.256 3.705 3.960 0.001 0.000 0.225 242 G C 0.727 175.178 174.900 -0.749 0.000 1.003 242 G CA 0.330 45.012 45.100 -0.696 0.000 0.622 242 G HN 0.293 nan 8.290 nan 0.000 0.507 243 I N 0.076 120.010 120.570 -1.061 0.000 4.433 243 I HA 0.430 4.600 4.170 0.001 0.000 0.322 243 I C 0.705 176.332 176.117 -0.817 0.000 1.284 243 I CA 1.296 62.197 61.300 -0.665 0.000 1.269 243 I CB 0.512 38.306 38.000 -0.343 0.000 1.219 243 I HN 0.438 nan 8.210 nan 0.000 0.436 244 K N -0.084 119.595 120.400 -1.202 0.000 2.680 244 K HA 0.361 4.681 4.320 0.001 0.000 0.295 244 K C -1.841 174.408 176.600 -0.585 0.000 1.052 244 K CA -0.572 55.321 56.287 -0.657 0.000 0.863 244 K CB 1.303 33.661 32.500 -0.236 0.000 1.549 244 K HN -0.238 nan 8.250 nan 0.000 0.391 245 F N 2.507 122.471 119.950 0.023 0.000 2.391 245 F HA 0.381 4.908 4.527 0.001 0.000 0.359 245 F C 0.480 176.335 175.800 0.091 0.000 1.122 245 F CA -0.483 57.579 58.000 0.104 0.000 1.120 245 F CB 1.386 40.421 39.000 0.058 0.000 1.142 245 F HN 0.198 nan 8.300 nan 0.000 0.483 246 K N 2.957 123.512 120.400 0.259 0.000 2.202 246 K HA 0.280 4.601 4.320 0.001 0.000 0.264 246 K C -0.372 176.373 176.600 0.241 0.000 1.010 246 K CA -0.388 56.005 56.287 0.177 0.000 0.940 246 K CB 0.841 33.397 32.500 0.093 0.000 0.983 246 K HN 0.618 nan 8.250 nan 0.000 0.475 247 E N 1.091 121.392 120.200 0.168 0.000 2.277 247 E HA 0.381 4.731 4.350 0.001 0.000 0.266 247 E C -1.031 175.583 176.600 0.023 0.000 0.901 247 E CA -0.894 55.559 56.400 0.089 0.000 0.782 247 E CB 2.252 32.045 29.700 0.156 0.000 1.228 247 E HN 0.276 nan 8.360 nan 0.000 0.424 248 R N 2.687 123.117 120.500 -0.116 0.000 2.549 248 R HA 0.204 4.545 4.340 0.001 0.000 0.291 248 R C -1.753 174.533 176.300 -0.023 0.000 1.164 248 R CA -0.450 55.646 56.100 -0.007 0.000 0.973 248 R CB 0.640 30.921 30.300 -0.032 0.000 1.210 248 R HN 0.479 nan 8.270 nan 0.000 0.422 249 Y N 1.367 121.719 120.300 0.086 0.000 2.304 249 Y HA 0.421 4.971 4.550 0.001 0.000 0.327 249 Y C 1.307 177.332 175.900 0.208 0.000 1.209 249 Y CA 0.932 59.105 58.100 0.122 0.000 1.299 249 Y CB 1.586 40.084 38.460 0.063 0.000 1.249 249 Y HN 0.732 nan 8.280 nan 0.000 0.519 250 G N 0.935 109.921 108.800 0.310 0.000 2.543 250 G HA2 0.476 4.437 3.960 0.001 0.000 0.267 250 G HA3 0.476 4.437 3.960 0.001 0.000 0.267 250 G C -0.637 174.274 174.900 0.019 0.000 1.406 250 G CA -0.444 44.672 45.100 0.027 0.000 1.048 250 G HN 0.674 nan 8.290 nan 0.000 0.548 251 V N -1.636 118.230 119.914 -0.080 0.000 2.716 251 V HA 0.495 4.616 4.120 0.001 0.000 0.304 251 V C -0.091 175.975 176.094 -0.046 0.000 1.053 251 V CA -1.487 60.775 62.300 -0.064 0.000 0.984 251 V CB 1.427 33.197 31.823 -0.088 0.000 1.021 251 V HN 0.530 nan 8.190 nan 0.000 0.467 252 N N 2.397 121.065 118.700 -0.053 0.000 2.503 252 N HA 0.324 5.064 4.740 0.001 0.000 0.267 252 N C -0.526 175.032 175.510 0.080 0.000 1.214 252 N CA -0.384 52.683 53.050 0.028 0.000 0.959 252 N CB 0.843 39.377 38.487 0.079 0.000 1.142 252 N HN 0.639 nan 8.380 nan 0.000 0.455 253 K N 0.660 121.152 120.400 0.153 0.000 2.156 253 K HA 0.743 5.064 4.320 0.001 0.000 0.254 253 K C 0.494 177.241 176.600 0.244 0.000 0.950 253 K CA -0.750 55.631 56.287 0.156 0.000 0.849 253 K CB 1.716 34.212 32.500 -0.007 0.000 1.100 253 K HN 0.811 nan 8.250 nan 0.000 0.434 254 G N 0.902 109.843 108.800 0.234 0.000 2.513 254 G HA2 0.355 4.316 3.960 0.001 0.000 0.182 254 G HA3 0.355 4.316 3.960 0.001 0.000 0.182 254 G C -1.650 173.367 174.900 0.194 0.000 1.190 254 G CA -0.474 44.634 45.100 0.013 0.000 0.987 254 G HN 0.494 nan 8.290 nan 0.000 0.479 255 F N -2.100 117.695 119.950 -0.258 0.000 2.923 255 F HA 0.876 5.404 4.527 0.001 0.000 0.323 255 F C -2.040 173.623 175.800 -0.229 0.000 1.189 255 F CA -1.942 56.020 58.000 -0.063 0.000 0.930 255 F CB 1.150 40.149 39.000 -0.002 0.000 1.414 255 F HN 0.520 nan 8.300 nan 0.000 0.496 256 Y N 1.681 122.066 120.300 0.142 0.000 2.409 256 Y HA 0.634 5.184 4.550 0.001 0.000 0.343 256 Y C -0.590 175.307 175.900 -0.004 0.000 0.973 256 Y CA -1.146 56.950 58.100 -0.007 0.000 1.064 256 Y CB 1.859 40.411 38.460 0.153 0.000 1.207 256 Y HN 0.322 nan 8.280 nan 0.000 0.452 257 I N 4.369 124.901 120.570 -0.063 0.000 2.339 257 I HA 0.293 4.464 4.170 0.001 0.000 0.290 257 I C -0.672 175.298 176.117 -0.246 0.000 0.994 257 I CA -0.834 60.377 61.300 -0.149 0.000 1.191 257 I CB 1.217 39.102 38.000 -0.193 0.000 1.343 257 I HN 0.274 nan 8.210 nan 0.000 0.458 258 V N 6.622 126.186 119.914 -0.584 0.000 2.334 258 V HA 0.349 4.470 4.120 0.001 0.000 0.281 258 V C 0.145 175.805 176.094 -0.724 0.000 1.016 258 V CA -0.692 61.134 62.300 -0.790 0.000 0.832 258 V CB 1.538 32.399 31.823 -1.604 0.000 0.999 258 V HN 0.680 nan 8.190 nan 0.000 0.439 259 E N 3.865 123.829 120.200 -0.395 0.000 2.129 259 E HA 0.304 4.654 4.350 0.001 0.000 0.268 259 E C -0.571 175.892 176.600 -0.228 0.000 0.900 259 E CA -0.448 55.774 56.400 -0.297 0.000 0.755 259 E CB 0.706 30.294 29.700 -0.187 0.000 1.117 259 E HN 0.767 nan 8.360 nan 0.000 0.410 260 D N 4.467 124.690 120.400 -0.296 0.000 2.723 260 D HA -0.247 4.393 4.640 0.001 0.000 0.236 260 D C -0.357 175.901 176.300 -0.070 0.000 1.138 260 D CA 1.208 55.069 54.000 -0.232 0.000 0.676 260 D CB -1.176 39.597 40.800 -0.044 0.000 1.069 260 D HN 0.725 nan 8.370 nan 0.000 0.430 261 F N -2.929 117.021 119.950 -0.001 0.000 2.953 261 F HA -0.291 4.237 4.527 0.001 0.000 0.292 261 F C 0.821 176.662 175.800 0.070 0.000 0.747 261 F CA 0.898 58.925 58.000 0.045 0.000 1.222 261 F CB -0.885 38.201 39.000 0.144 0.000 1.457 261 F HN 0.026 nan 8.300 nan 0.000 0.383 262 K N 1.699 122.153 120.400 0.090 0.000 2.316 262 K HA 0.375 4.695 4.320 0.001 0.000 0.267 262 K C -2.472 174.156 176.600 0.047 0.000 1.025 262 K CA -1.745 54.605 56.287 0.105 0.000 0.896 262 K CB 1.272 33.811 32.500 0.065 0.000 1.124 262 K HN -0.122 nan 8.250 nan 0.000 0.451 263 P HA 0.199 nan 4.420 nan 0.000 0.276 263 P C -0.582 176.863 177.300 0.242 0.000 1.243 263 P CA -0.376 62.835 63.100 0.184 0.000 0.768 263 P CB 0.884 32.733 31.700 0.248 0.000 0.856 264 R N 3.873 124.502 120.500 0.216 0.000 2.439 264 R HA 0.391 4.731 4.340 0.001 0.000 0.310 264 R C -0.935 175.385 176.300 0.034 0.000 0.955 264 R CA -0.861 55.312 56.100 0.123 0.000 0.853 264 R CB 0.544 30.826 30.300 -0.029 0.000 1.171 264 R HN 0.252 nan 8.270 nan 0.000 0.449 265 F N 5.061 124.865 119.950 -0.243 0.000 2.495 265 F HA 0.263 4.790 4.527 0.001 0.000 0.365 265 F C -0.793 174.673 175.800 -0.557 0.000 1.090 265 F CA 0.018 57.572 58.000 -0.743 0.000 1.235 265 F CB 0.970 39.607 39.000 -0.605 0.000 1.119 265 F HN 0.169 nan 8.300 nan 0.000 0.562 266 V N 6.814 125.832 119.914 -1.493 0.000 2.326 266 V HA 0.187 4.307 4.120 0.001 0.000 0.281 266 V C -0.255 174.894 176.094 -1.575 0.000 1.015 266 V CA -0.877 60.653 62.300 -1.284 0.000 0.823 266 V CB 1.165 32.194 31.823 -1.322 0.000 1.009 266 V HN 0.759 nan 8.190 nan 0.000 0.436 267 E N 5.508 125.016 120.200 -1.153 0.000 2.259 267 E HA 0.492 4.843 4.350 0.001 0.000 0.281 267 E C -1.056 175.330 176.600 -0.356 0.000 1.027 267 E CA -0.447 55.511 56.400 -0.735 0.000 0.838 267 E CB 1.001 30.559 29.700 -0.237 0.000 1.066 267 E HN 0.645 nan 8.360 nan 0.000 0.401 268 I N 4.918 125.358 120.570 -0.217 0.000 2.389 268 I HA 0.234 4.405 4.170 0.001 0.000 0.288 268 I C -0.081 175.995 176.117 -0.069 0.000 0.999 268 I CA -1.147 60.089 61.300 -0.107 0.000 1.129 268 I CB 1.468 39.441 38.000 -0.045 0.000 1.288 268 I HN 0.321 nan 8.210 nan 0.000 0.444 269 K N 4.819 125.184 120.400 -0.058 0.000 2.412 269 K HA 0.374 4.695 4.320 0.001 0.000 0.281 269 K C -0.476 176.090 176.600 -0.057 0.000 1.027 269 K CA -0.027 56.235 56.287 -0.041 0.000 0.989 269 K CB 1.617 34.101 32.500 -0.027 0.000 0.935 269 K HN 0.331 nan 8.250 nan 0.000 0.475 270 V N 2.195 122.068 119.914 -0.069 0.000 3.102 270 V HA 0.328 4.449 4.120 0.001 0.000 0.312 270 V C -0.180 175.854 176.094 -0.100 0.000 1.135 270 V CA -1.223 61.010 62.300 -0.112 0.000 1.022 270 V CB 2.273 33.992 31.823 -0.173 0.000 1.056 270 V HN 0.810 nan 8.190 nan 0.000 0.436 271 R N 4.117 124.544 120.500 -0.122 0.000 2.504 271 R HA 0.115 4.456 4.340 0.001 0.000 0.291 271 R C -2.312 173.982 176.300 -0.011 0.000 0.974 271 R CA -0.699 55.360 56.100 -0.068 0.000 1.077 271 R CB 0.612 30.836 30.300 -0.127 0.000 0.926 271 R HN 0.463 nan 8.270 nan 0.000 0.407 272 P HA 0.113 nan 4.420 nan 0.000 0.279 272 P C -1.116 176.443 177.300 0.432 0.000 1.239 272 P CA -0.035 63.169 63.100 0.173 0.000 0.789 272 P CB 0.568 32.354 31.700 0.145 0.000 0.933 273 F N 2.186 122.188 119.950 0.087 0.000 2.467 273 F HA 0.469 4.997 4.527 0.001 0.000 0.336 273 F C 0.581 176.534 175.800 0.256 0.000 1.123 273 F CA -1.329 56.783 58.000 0.186 0.000 0.964 273 F CB 1.117 40.143 39.000 0.043 0.000 1.136 273 F HN 0.097 nan 8.300 nan 0.000 0.447 274 I N 3.096 123.934 120.570 0.447 0.000 2.382 274 I HA 0.238 4.408 4.170 0.001 0.000 0.286 274 I C -0.808 175.428 176.117 0.198 0.000 1.002 274 I CA -0.657 60.790 61.300 0.246 0.000 1.135 274 I CB 1.612 39.706 38.000 0.157 0.000 1.288 274 I HN 0.334 nan 8.210 nan 0.000 0.448 275 D N 6.027 126.486 120.400 0.098 0.000 2.232 275 D HA 0.523 5.163 4.640 0.001 0.000 0.242 275 D C -0.985 175.240 176.300 -0.124 0.000 1.093 275 D CA -0.037 53.954 54.000 -0.015 0.000 0.845 275 D CB 1.672 42.480 40.800 0.014 0.000 1.124 275 D HN 0.103 nan 8.370 nan 0.000 0.467 276 V N 4.125 123.968 119.914 -0.119 0.000 2.588 276 V HA 0.423 4.543 4.120 0.001 0.000 0.304 276 V C -0.106 175.967 176.094 -0.036 0.000 1.042 276 V CA -0.921 61.345 62.300 -0.056 0.000 0.877 276 V CB 1.994 33.771 31.823 -0.077 0.000 0.996 276 V HN 0.378 nan 8.190 nan 0.000 0.425 277 K N 5.048 125.488 120.400 0.067 0.000 2.244 277 K HA 0.815 5.136 4.320 0.001 0.000 0.260 277 K C -1.301 175.431 176.600 0.219 0.000 0.951 277 K CA -0.506 55.824 56.287 0.072 0.000 0.826 277 K CB 2.194 34.722 32.500 0.046 0.000 1.108 277 K HN 0.539 nan 8.250 nan 0.000 0.433 278 I N 2.374 123.049 120.570 0.176 0.000 2.692 278 I HA 0.341 4.511 4.170 0.001 0.000 0.293 278 I C -0.654 175.601 176.117 0.231 0.000 1.200 278 I CA -0.853 60.581 61.300 0.223 0.000 1.036 278 I CB 2.246 40.317 38.000 0.119 0.000 1.258 278 I HN 0.455 nan 8.210 nan 0.000 0.421 279 K N 2.552 123.114 120.400 0.269 0.000 2.261 279 K HA 0.908 5.228 4.320 0.001 0.000 0.242 279 K C -0.180 176.545 176.600 0.209 0.000 1.083 279 K CA -0.749 55.693 56.287 0.258 0.000 0.880 279 K CB 2.270 34.928 32.500 0.262 0.000 1.353 279 K HN 0.887 nan 8.250 nan 0.000 0.486 280 G N 0.439 109.344 108.800 0.175 0.000 2.631 280 G HA2 -0.195 3.766 3.960 0.001 0.000 0.504 280 G HA3 -0.195 3.766 3.960 0.001 0.000 0.504 280 G C -0.391 174.576 174.900 0.111 0.000 1.306 280 G CA -0.408 44.772 45.100 0.133 0.000 0.897 280 G HN 0.743 nan 8.290 nan 0.000 0.520 281 S N -0.896 114.836 115.700 0.052 0.000 2.596 281 S HA 0.371 4.841 4.470 0.001 0.000 0.260 281 S C 1.334 175.888 174.600 -0.077 0.000 1.336 281 S CA 0.890 59.086 58.200 -0.006 0.000 0.993 281 S CB 1.511 64.690 63.200 -0.036 0.000 0.923 281 S HN 1.258 nan 8.310 nan 0.000 0.567 282 E N 0.128 120.180 120.200 -0.247 0.000 2.265 282 E HA -0.218 4.132 4.350 0.001 0.000 0.196 282 E C 1.805 178.210 176.600 -0.326 0.000 0.996 282 E CA 1.246 57.309 56.400 -0.561 0.000 0.832 282 E CB -0.115 28.989 29.700 -0.994 0.000 0.756 282 E HN 0.860 nan 8.360 nan 0.000 0.491 283 E N 0.408 120.488 120.200 -0.201 0.000 2.112 283 E HA -0.203 4.147 4.350 0.001 0.000 0.190 283 E C 1.987 178.521 176.600 -0.109 0.000 0.979 283 E CA 0.936 57.255 56.400 -0.136 0.000 0.814 283 E CB 0.042 29.685 29.700 -0.094 0.000 0.762 283 E HN 0.333 nan 8.360 nan 0.000 0.460 284 E N 0.462 120.612 120.200 -0.084 0.000 2.072 284 E HA -0.143 4.208 4.350 0.001 0.000 0.190 284 E C 2.121 178.610 176.600 -0.185 0.000 0.982 284 E CA 0.871 57.231 56.400 -0.067 0.000 0.803 284 E CB -0.050 29.667 29.700 0.028 0.000 0.755 284 E HN 0.312 nan 8.360 nan 0.000 0.453 285 I N 0.832 121.325 120.570 -0.128 0.000 2.361 285 I HA -0.248 3.922 4.170 0.001 0.000 0.251 285 I C 2.802 178.820 176.117 -0.164 0.000 1.133 285 I CA 0.949 62.174 61.300 -0.125 0.000 1.413 285 I CB -0.224 37.828 38.000 0.086 0.000 1.073 285 I HN 0.133 nan 8.210 nan 0.000 0.424 286 R N 1.265 121.681 120.500 -0.140 0.000 2.115 286 R HA -0.178 4.162 4.340 0.001 0.000 0.226 286 R C 2.299 178.496 176.300 -0.172 0.000 1.100 286 R CA 1.238 57.268 56.100 -0.117 0.000 0.980 286 R CB -0.026 30.216 30.300 -0.095 0.000 0.875 286 R HN 0.231 nan 8.270 nan 0.000 0.445 287 K N 0.092 120.353 120.400 -0.232 0.000 2.025 287 K HA -0.089 4.232 4.320 0.001 0.000 0.207 287 K C 1.941 178.251 176.600 -0.483 0.000 1.049 287 K CA 1.332 57.463 56.287 -0.259 0.000 0.933 287 K CB -0.175 32.214 32.500 -0.185 0.000 0.714 287 K HN 0.196 nan 8.250 nan 0.000 0.438 288 A N 1.841 124.107 122.820 -0.924 0.000 1.892 288 A HA -0.177 4.143 4.320 0.001 0.000 0.218 288 A C 2.051 179.413 177.584 -0.371 0.000 1.188 288 A CA 1.564 52.767 52.037 -1.391 0.000 0.631 288 A CB -0.615 17.357 19.000 -1.714 0.000 0.822 288 A HN 0.343 nan 8.150 nan 0.000 0.447 289 I N -0.333 120.105 120.570 -0.219 0.000 2.361 289 I HA -0.208 3.962 4.170 0.001 0.000 0.251 289 I C 2.323 178.412 176.117 -0.048 0.000 1.133 289 I CA 1.786 63.045 61.300 -0.067 0.000 1.413 289 I CB -1.075 36.886 38.000 -0.064 0.000 1.073 289 I HN 0.417 nan 8.210 nan 0.000 0.424 290 K N 0.801 121.152 120.400 -0.081 0.000 2.057 290 K HA -0.104 4.216 4.320 0.001 0.000 0.206 290 K C 2.133 178.732 176.600 -0.001 0.000 1.050 290 K CA 1.123 57.385 56.287 -0.043 0.000 0.935 290 K CB 0.036 32.504 32.500 -0.053 0.000 0.715 290 K HN 0.157 nan 8.250 nan 0.000 0.439 291 R N 0.125 120.639 120.500 0.023 0.000 2.307 291 R HA -0.027 4.314 4.340 0.001 0.000 0.199 291 R C 1.905 178.332 176.300 0.212 0.000 1.000 291 R CA 0.166 56.344 56.100 0.130 0.000 1.023 291 R CB 0.050 30.459 30.300 0.182 0.000 0.908 291 R HN 0.143 nan 8.270 nan 0.000 0.473 292 L N 0.695 122.019 121.223 0.167 0.000 2.127 292 L HA 0.012 4.353 4.340 0.001 0.000 0.203 292 L C 1.762 178.554 176.870 -0.130 0.000 1.080 292 L CA 1.319 56.096 54.840 -0.104 0.000 0.768 292 L CB -0.139 41.808 42.059 -0.186 0.000 0.924 292 L HN 0.032 nan 8.230 nan 0.000 0.444 293 I N 1.197 121.732 120.570 -0.058 0.000 2.141 293 I HA -0.326 3.844 4.170 0.001 0.000 0.243 293 I C -0.317 175.779 176.117 -0.035 0.000 1.035 293 I CA 2.104 63.378 61.300 -0.043 0.000 1.302 293 I CB -2.111 35.876 38.000 -0.022 0.000 1.006 293 I HN 0.338 nan 8.210 nan 0.000 0.413 294 P HA -0.090 nan 4.420 nan 0.000 0.230 294 P C 1.617 178.905 177.300 -0.019 0.000 1.158 294 P CA 1.302 64.397 63.100 -0.009 0.000 0.769 294 P CB -0.025 31.680 31.700 0.007 0.000 0.807 295 L N -0.975 120.201 121.223 -0.079 0.000 2.509 295 L HA 0.111 4.451 4.340 0.001 0.000 0.222 295 L C 0.966 177.837 176.870 0.002 0.000 1.123 295 L CA 0.140 54.920 54.840 -0.101 0.000 0.856 295 L CB -0.221 41.580 42.059 -0.431 0.000 0.985 295 L HN -0.115 nan 8.230 nan 0.000 0.456 296 I N 2.262 122.828 120.570 -0.006 0.000 2.312 296 I HA 0.277 4.447 4.170 0.001 0.000 0.290 296 I C -1.983 174.167 176.117 0.056 0.000 1.008 296 I CA -2.511 58.813 61.300 0.040 0.000 1.226 296 I CB 0.637 38.642 38.000 0.010 0.000 1.371 296 I HN -0.139 nan 8.210 nan 0.000 0.468 297 P HA 0.159 nan 4.420 nan 0.000 0.276 297 P C 0.609 177.956 177.300 0.078 0.000 1.230 297 P CA -0.477 62.669 63.100 0.077 0.000 0.776 297 P CB 1.564 33.318 31.700 0.089 0.000 0.888 298 K N 3.427 123.865 120.400 0.064 0.000 2.089 298 K HA -0.217 4.104 4.320 0.001 0.000 0.210 298 K C 1.338 177.993 176.600 0.091 0.000 1.048 298 K CA 1.965 58.291 56.287 0.064 0.000 0.926 298 K CB -0.201 32.330 32.500 0.051 0.000 0.714 298 K HN 0.492 nan 8.250 nan 0.000 0.448 299 N N 0.227 118.986 118.700 0.098 0.000 2.434 299 N HA 0.008 4.748 4.740 0.001 0.000 0.196 299 N C -0.282 175.335 175.510 0.178 0.000 1.183 299 N CA 0.352 53.477 53.050 0.125 0.000 0.849 299 N CB -0.032 38.507 38.487 0.087 0.000 0.992 299 N HN 0.185 nan 8.380 nan 0.000 0.460 300 A N 0.265 123.201 122.820 0.192 0.000 2.304 300 A HA 0.456 4.777 4.320 0.001 0.000 0.271 300 A C -0.956 176.881 177.584 0.421 0.000 1.091 300 A CA -0.365 51.828 52.037 0.260 0.000 0.812 300 A CB 0.309 19.433 19.000 0.206 0.000 1.056 300 A HN 0.234 nan 8.150 nan 0.000 0.489 301 Y N 0.196 120.582 120.300 0.143 0.000 2.330 301 Y HA 0.513 5.063 4.550 0.001 0.000 0.336 301 Y C 0.040 176.039 175.900 0.164 0.000 1.036 301 Y CA -1.093 57.063 58.100 0.093 0.000 1.125 301 Y CB 1.718 40.039 38.460 -0.231 0.000 1.194 301 Y HN 0.364 nan 8.280 nan 0.000 0.469 302 V N 4.604 124.609 119.914 0.151 0.000 2.735 302 V HA 0.592 4.713 4.120 0.001 0.000 0.310 302 V C -0.593 175.222 176.094 -0.465 0.000 1.061 302 V CA -1.281 60.999 62.300 -0.034 0.000 0.913 302 V CB 2.384 34.148 31.823 -0.097 0.000 1.005 302 V HN 0.648 nan 8.190 nan 0.000 0.428 303 R N 3.533 123.624 120.500 -0.681 0.000 2.476 303 R HA 0.686 5.027 4.340 0.001 0.000 0.305 303 R C -1.853 174.144 176.300 -0.506 0.000 0.965 303 R CA -0.603 54.941 56.100 -0.927 0.000 0.867 303 R CB 1.340 30.650 30.300 -1.650 0.000 1.176 303 R HN 0.732 nan 8.270 nan 0.000 0.447 304 L N 3.662 124.637 121.223 -0.413 0.000 2.295 304 L HA 0.385 4.726 4.340 0.001 0.000 0.285 304 L C -0.003 176.698 176.870 -0.282 0.000 1.035 304 L CA -0.803 53.867 54.840 -0.283 0.000 0.806 304 L CB 1.653 43.566 42.059 -0.244 0.000 1.214 304 L HN 0.557 nan 8.230 nan 0.000 0.426 305 N N 4.720 123.284 118.700 -0.226 0.000 2.936 305 N HA 0.209 4.949 4.740 0.001 0.000 0.243 305 N C -0.803 174.621 175.510 -0.144 0.000 1.149 305 N CA -0.480 52.421 53.050 -0.249 0.000 0.914 305 N CB 0.561 38.854 38.487 -0.324 0.000 1.179 305 N HN 0.379 nan 8.380 nan 0.000 0.502 306 I N 1.606 122.078 120.570 -0.162 0.000 2.396 306 I HA 0.195 4.366 4.170 0.001 0.000 0.289 306 I C 1.245 177.391 176.117 0.048 0.000 1.056 306 I CA -0.419 60.813 61.300 -0.112 0.000 1.365 306 I CB 0.426 38.217 38.000 -0.349 0.000 1.407 306 I HN 0.379 nan 8.210 nan 0.000 0.509 307 G N 7.841 116.831 108.800 0.317 0.000 2.741 307 G HA2 0.383 4.343 3.960 0.001 0.000 0.336 307 G HA3 0.383 4.343 3.960 0.001 0.000 0.336 307 G C -0.560 174.482 174.900 0.235 0.000 1.022 307 G CA -0.393 44.919 45.100 0.355 0.000 1.193 307 G HN 0.649 nan 8.290 nan 0.000 0.455 308 W N 1.286 122.647 121.300 0.102 0.000 2.481 308 W HA 0.691 5.351 4.660 0.001 0.000 0.369 308 W C 0.423 176.965 176.519 0.038 0.000 1.235 308 W CA -2.359 55.070 57.345 0.141 0.000 1.344 308 W CB 0.775 30.417 29.460 0.304 0.000 1.360 308 W HN 0.282 nan 8.180 nan 0.000 0.658 309 R N -0.024 120.630 120.500 0.256 0.000 2.279 309 R HA 0.146 4.487 4.340 0.001 0.000 0.195 309 R C -0.283 175.935 176.300 -0.136 0.000 0.905 309 R CA 0.393 56.515 56.100 0.037 0.000 1.044 309 R CB 0.319 30.631 30.300 0.019 0.000 1.056 309 R HN 0.551 nan 8.270 nan 0.000 0.535 310 K N 0.874 121.122 120.400 -0.252 0.000 2.565 310 K HA 0.319 4.640 4.320 0.001 0.000 0.251 310 K C -2.937 173.202 176.600 -0.768 0.000 0.956 310 K CA -1.917 54.111 56.287 -0.431 0.000 0.809 310 K CB 2.216 34.596 32.500 -0.200 0.000 1.267 310 K HN -0.268 nan 8.250 nan 0.000 0.438 311 P HA -0.052 nan 4.420 nan 0.000 0.260 311 P C -0.976 175.936 177.300 -0.646 0.000 1.207 311 P CA 0.186 62.156 63.100 -1.884 0.000 0.780 311 P CB -0.173 30.890 31.700 -1.062 0.000 0.789 312 F N 0.800 120.530 119.950 -0.366 0.000 2.585 312 F HA 0.562 5.090 4.527 0.001 0.000 0.350 312 F C 0.353 176.203 175.800 0.082 0.000 1.074 312 F CA -2.029 55.935 58.000 -0.060 0.000 1.032 312 F CB -0.096 38.910 39.000 0.011 0.000 1.330 312 F HN 0.094 nan 8.300 nan 0.000 0.495 313 D N 0.786 121.323 120.400 0.228 0.000 2.417 313 D HA 0.103 4.744 4.640 0.001 0.000 0.250 313 D C 0.429 176.804 176.300 0.124 0.000 1.166 313 D CA 0.307 54.380 54.000 0.122 0.000 0.881 313 D CB 0.966 41.830 40.800 0.106 0.000 1.164 313 D HN 0.655 nan 8.370 nan 0.000 0.467 314 L N 3.044 124.283 121.223 0.027 0.000 2.607 314 L HA 0.008 4.349 4.340 0.001 0.000 0.228 314 L C 2.284 179.151 176.870 -0.005 0.000 1.123 314 L CA 0.003 54.835 54.840 -0.013 0.000 0.890 314 L CB 0.105 42.109 42.059 -0.092 0.000 1.103 314 L HN 0.371 nan 8.230 nan 0.000 0.468 315 T N -0.443 114.117 114.554 0.010 0.000 2.803 315 T HA -0.229 4.121 4.350 0.001 0.000 0.269 315 T C 1.707 176.409 174.700 0.002 0.000 1.052 315 T CA 1.492 63.591 62.100 -0.002 0.000 1.136 315 T CB 0.043 68.913 68.868 0.004 0.000 0.864 315 T HN 0.414 nan 8.240 nan 0.000 0.467 316 E N 0.613 120.829 120.200 0.026 0.000 2.015 316 E HA -0.078 4.272 4.350 0.001 0.000 0.191 316 E C 2.239 178.844 176.600 0.008 0.000 0.991 316 E CA 0.863 57.276 56.400 0.022 0.000 0.802 316 E CB -0.191 29.536 29.700 0.044 0.000 0.759 316 E HN 0.425 nan 8.360 nan 0.000 0.447 317 I N 1.252 121.833 120.570 0.019 0.000 2.087 317 I HA -0.371 3.800 4.170 0.001 0.000 0.240 317 I C 2.589 178.680 176.117 -0.043 0.000 1.054 317 I CA 1.636 62.932 61.300 -0.008 0.000 1.311 317 I CB -0.319 37.680 38.000 -0.002 0.000 1.024 317 I HN 0.139 nan 8.210 nan 0.000 0.402 318 K N 0.301 120.666 120.400 -0.058 0.000 2.059 318 K HA -0.235 4.085 4.320 0.001 0.000 0.212 318 K C 1.895 178.458 176.600 -0.062 0.000 1.050 318 K CA 1.571 57.809 56.287 -0.081 0.000 0.927 318 K CB -0.235 32.215 32.500 -0.084 0.000 0.714 318 K HN 0.311 nan 8.250 nan 0.000 0.447 319 E N 0.505 120.681 120.200 -0.040 0.000 2.427 319 E HA -0.081 4.269 4.350 0.001 0.000 0.196 319 E C 1.784 178.369 176.600 -0.025 0.000 1.028 319 E CA 0.419 56.801 56.400 -0.030 0.000 0.864 319 E CB 0.058 29.747 29.700 -0.019 0.000 0.813 319 E HN 0.144 nan 8.360 nan 0.000 0.514 320 L N 0.114 121.321 121.223 -0.027 0.000 2.270 320 L HA 0.015 4.356 4.340 0.001 0.000 0.210 320 L C 1.975 178.827 176.870 -0.030 0.000 1.104 320 L CA 0.935 55.761 54.840 -0.024 0.000 0.804 320 L CB -0.099 41.946 42.059 -0.022 0.000 0.937 320 L HN 0.050 nan 8.230 nan 0.000 0.450 321 L N -1.289 119.908 121.223 -0.043 0.000 2.127 321 L HA -0.030 4.311 4.340 0.001 0.000 0.203 321 L C 0.962 177.812 176.870 -0.032 0.000 1.080 321 L CA 0.611 55.423 54.840 -0.046 0.000 0.768 321 L CB -0.340 41.675 42.059 -0.073 0.000 0.924 321 L HN 0.378 nan 8.230 nan 0.000 0.444 322 N N 0.856 119.536 118.700 -0.034 0.000 2.696 322 N HA -0.157 4.584 4.740 0.001 0.000 0.256 322 N C -0.714 174.791 175.510 -0.008 0.000 1.031 322 N CA 0.162 53.200 53.050 -0.019 0.000 0.730 322 N CB -0.298 38.185 38.487 -0.007 0.000 0.894 322 N HN 0.202 nan 8.380 nan 0.000 0.544 323 V N -1.898 118.003 119.914 -0.022 0.000 2.769 323 V HA 0.407 4.528 4.120 0.001 0.000 0.312 323 V C 1.289 177.381 176.094 -0.003 0.000 1.061 323 V CA -0.662 61.642 62.300 0.006 0.000 0.931 323 V CB 1.926 33.749 31.823 -0.000 0.000 1.010 323 V HN 0.224 nan 8.190 nan 0.000 0.433 324 E N 1.423 121.661 120.200 0.063 0.000 2.118 324 E HA -0.158 4.192 4.350 0.001 0.000 0.195 324 E C -0.365 176.216 176.600 -0.032 0.000 0.992 324 E CA 1.920 58.360 56.400 0.066 0.000 0.804 324 E CB 0.020 29.839 29.700 0.198 0.000 0.741 324 E HN 0.747 nan 8.360 nan 0.000 0.458 325 Y N 0.226 120.327 120.300 -0.332 0.000 2.331 325 Y HA 0.407 4.958 4.550 0.001 0.000 0.326 325 Y C -1.632 174.029 175.900 -0.399 0.000 1.020 325 Y CA -1.439 56.318 58.100 -0.570 0.000 1.136 325 Y CB 1.398 39.017 38.460 -1.402 0.000 1.157 325 Y HN -0.098 nan 8.280 nan 0.000 0.444 326 L N 7.306 127.981 121.223 -0.913 0.000 2.372 326 L HA 0.537 4.878 4.340 0.001 0.000 0.273 326 L C -1.385 174.938 176.870 -0.912 0.000 0.989 326 L CA -0.618 53.778 54.840 -0.741 0.000 0.841 326 L CB 1.247 43.058 42.059 -0.413 0.000 1.225 326 L HN 0.631 nan 8.230 nan 0.000 0.414 327 K N 6.226 126.060 120.400 -0.945 0.000 2.235 327 K HA 0.613 4.933 4.320 0.001 0.000 0.266 327 K C -1.387 174.892 176.600 -0.535 0.000 0.980 327 K CA -0.536 55.311 56.287 -0.733 0.000 0.849 327 K CB 0.945 33.025 32.500 -0.700 0.000 1.098 327 K HN 0.728 nan 8.250 nan 0.000 0.445 328 I N 3.861 124.191 120.570 -0.399 0.000 2.382 328 I HA 0.214 4.384 4.170 0.001 0.000 0.285 328 I C -0.814 175.123 176.117 -0.299 0.000 1.007 328 I CA -0.943 60.147 61.300 -0.350 0.000 1.142 328 I CB 1.619 39.424 38.000 -0.326 0.000 1.289 328 I HN 0.484 nan 8.210 nan 0.000 0.453 329 D N 3.725 123.949 120.400 -0.294 0.000 2.163 329 D HA 0.423 5.064 4.640 0.001 0.000 0.248 329 D C -0.093 176.062 176.300 -0.242 0.000 1.035 329 D CA -0.062 53.802 54.000 -0.227 0.000 0.872 329 D CB 2.285 42.958 40.800 -0.212 0.000 1.183 329 D HN 0.426 nan 8.370 nan 0.000 0.445 330 T N 1.975 116.425 114.554 -0.174 0.000 3.176 330 T HA 0.362 4.713 4.350 0.001 0.000 0.337 330 T C -1.515 173.273 174.700 0.147 0.000 0.957 330 T CA -0.874 61.111 62.100 -0.191 0.000 1.092 330 T CB -0.420 67.983 68.868 -0.775 0.000 1.018 330 T HN 0.458 nan 8.240 nan 0.000 0.473 331 W N 5.499 126.732 121.300 -0.112 0.000 2.332 331 W HA 0.677 5.338 4.660 0.001 0.000 0.306 331 W C -0.403 176.162 176.519 0.076 0.000 1.149 331 W CA -1.350 55.995 57.345 -0.001 0.000 1.271 331 W CB 0.482 29.943 29.460 0.002 0.000 1.243 331 W HN 0.460 nan 8.180 nan 0.000 0.459 332 R N 6.180 126.716 120.500 0.059 0.000 2.399 332 R HA 0.185 4.525 4.340 0.001 0.000 0.324 332 R C 0.653 176.788 176.300 -0.275 0.000 1.030 332 R CA -0.318 55.761 56.100 -0.035 0.000 0.984 332 R CB -0.776 29.574 30.300 0.083 0.000 0.961 332 R HN 0.671 nan 8.270 nan 0.000 0.433 333 I N 0.000 120.298 120.570 -0.454 0.000 2.984 333 I HA 0.000 4.170 4.170 0.001 0.000 0.288 333 I CA 0.000 61.040 61.300 -0.433 0.000 1.566 333 I CB 0.000 37.866 38.000 -0.224 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494