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 3hca_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LQAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.305 177.300 0.009 0.000 1.155 14 P CA 0.000 63.106 63.100 0.009 0.000 0.800 14 P CB 0.000 31.705 31.700 0.009 0.000 0.726 15 D N 0.073 120.477 120.400 0.007 0.000 2.278 15 D HA 0.455 5.095 4.640 -0.001 0.000 0.245 15 D C 0.737 177.036 176.300 -0.002 0.000 1.052 15 D CA 0.160 54.162 54.000 0.004 0.000 0.834 15 D CB 2.020 42.823 40.800 0.004 0.000 1.194 15 D HN 0.361 nan 8.370 nan 0.000 0.481 16 S N 2.233 117.930 115.700 -0.005 0.000 2.475 16 S HA 0.087 4.557 4.470 -0.001 0.000 0.224 16 S C 1.990 176.565 174.600 -0.042 0.000 1.042 16 S CA 0.536 58.721 58.200 -0.026 0.000 0.935 16 S CB 0.024 63.213 63.200 -0.018 0.000 0.801 16 S HN 0.418 nan 8.310 nan 0.000 0.509 17 A N 3.547 126.356 122.820 -0.019 0.000 1.903 17 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 17 A C 0.130 177.705 177.584 -0.014 0.000 1.191 17 A CA 2.002 54.032 52.037 -0.013 0.000 0.638 17 A CB -2.004 16.998 19.000 0.003 0.000 0.823 17 A HN 0.535 nan 8.150 nan 0.000 0.451 18 P HA -0.096 nan 4.420 nan 0.000 0.213 18 P C 1.844 179.139 177.300 -0.009 0.000 1.170 18 P CA 1.749 64.847 63.100 -0.002 0.000 0.898 18 P CB -0.521 31.180 31.700 0.001 0.000 0.787 19 G N -0.111 108.675 108.800 -0.022 0.000 2.476 19 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 19 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 19 G C 1.564 176.433 174.900 -0.052 0.000 1.164 19 G CA 0.916 45.999 45.100 -0.029 0.000 0.768 19 G HN 0.318 nan 8.290 nan 0.000 0.560 20 Q N 0.251 119.983 119.800 -0.114 0.000 2.112 20 Q HA -0.116 4.223 4.340 -0.001 0.000 0.206 20 Q C 3.029 179.018 176.000 -0.019 0.000 0.987 20 Q CA 1.439 57.156 55.803 -0.143 0.000 0.858 20 Q CB -0.346 28.291 28.738 -0.168 0.000 0.905 20 Q HN 0.498 nan 8.270 nan 0.000 0.420 21 A N 1.141 123.964 122.820 0.005 0.000 1.902 21 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 21 A C 2.332 179.948 177.584 0.054 0.000 1.181 21 A CA 1.657 53.718 52.037 0.041 0.000 0.623 21 A CB -0.859 18.162 19.000 0.035 0.000 0.818 21 A HN 0.420 nan 8.150 nan 0.000 0.443 22 A N -0.596 122.248 122.820 0.039 0.000 1.908 22 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 22 A C 2.261 179.888 177.584 0.072 0.000 1.181 22 A CA 1.907 53.972 52.037 0.047 0.000 0.627 22 A CB -0.978 18.042 19.000 0.034 0.000 0.818 22 A HN 0.393 nan 8.150 nan 0.000 0.445 23 V N -0.212 119.754 119.914 0.086 0.000 2.261 23 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 23 V C 3.092 179.313 176.094 0.212 0.000 1.047 23 V CA 2.003 64.399 62.300 0.161 0.000 1.015 23 V CB -1.306 30.619 31.823 0.169 0.000 0.642 23 V HN 0.633 nan 8.190 nan 0.000 0.446 24 A N -0.480 122.415 122.820 0.124 0.000 1.892 24 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 24 A C 2.578 180.311 177.584 0.249 0.000 1.188 24 A CA 2.576 54.724 52.037 0.185 0.000 0.631 24 A CB -1.002 18.128 19.000 0.216 0.000 0.822 24 A HN 0.519 nan 8.150 nan 0.000 0.447 25 S N -0.333 115.466 115.700 0.165 0.000 2.359 25 S HA -0.131 4.338 4.470 -0.001 0.000 0.223 25 S C 2.228 176.902 174.600 0.123 0.000 1.039 25 S CA 2.044 60.322 58.200 0.130 0.000 1.042 25 S CB -0.663 62.587 63.200 0.082 0.000 0.915 25 S HN 1.000 nan 8.310 nan 0.000 0.439 26 A N -0.056 122.818 122.820 0.090 0.000 1.917 26 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 26 A C 1.986 179.576 177.584 0.010 0.000 1.182 26 A CA 1.862 53.902 52.037 0.006 0.000 0.633 26 A CB -1.302 17.653 19.000 -0.076 0.000 0.819 26 A HN 0.749 nan 8.150 nan 0.000 0.448 27 Y N 0.013 120.386 120.300 0.121 0.000 2.574 27 Y HA -0.126 4.423 4.550 -0.001 0.000 0.294 27 Y C 2.369 178.398 175.900 0.215 0.000 1.142 27 Y CA 1.114 59.319 58.100 0.175 0.000 1.314 27 Y CB 0.117 38.647 38.460 0.116 0.000 0.991 27 Y HN 0.323 nan 8.280 nan 0.000 0.555 28 Q N 0.014 119.986 119.800 0.288 0.000 2.500 28 Q HA -0.079 4.260 4.340 -0.001 0.000 0.213 28 Q C 1.316 177.419 176.000 0.172 0.000 0.974 28 Q CA 1.093 57.026 55.803 0.216 0.000 0.918 28 Q CB -0.095 28.738 28.738 0.158 0.000 0.980 28 Q HN 0.521 nan 8.270 nan 0.000 0.505 29 R N -1.074 119.521 120.500 0.158 0.000 2.437 29 R HA 0.162 4.502 4.340 -0.001 0.000 0.257 29 R C -0.136 176.239 176.300 0.124 0.000 0.927 29 R CA -0.449 55.713 56.100 0.104 0.000 1.078 29 R CB 0.352 30.675 30.300 0.039 0.000 1.161 29 R HN 0.029 nan 8.270 nan 0.000 0.529 30 F N 2.813 122.801 119.950 0.064 0.000 2.578 30 F HA -0.027 4.500 4.527 -0.001 0.000 0.381 30 F C 0.064 175.925 175.800 0.102 0.000 1.069 30 F CA 0.452 58.503 58.000 0.085 0.000 1.231 30 F CB 0.464 39.603 39.000 0.231 0.000 1.086 30 F HN -0.074 nan 8.300 nan 0.000 0.564 31 E N 8.577 128.533 120.200 -0.407 0.000 2.073 31 E HA 0.163 4.512 4.350 -0.001 0.000 0.269 31 E C -1.913 174.509 176.600 -0.296 0.000 0.917 31 E CA -1.776 54.498 56.400 -0.210 0.000 0.757 31 E CB 1.281 30.907 29.700 -0.124 0.000 1.111 31 E HN 0.458 nan 8.360 nan 0.000 0.410 32 P HA -0.234 nan 4.420 nan 0.000 0.215 32 P C 1.273 178.636 177.300 0.104 0.000 1.163 32 P CA 1.080 64.276 63.100 0.161 0.000 0.894 32 P CB 0.296 32.136 31.700 0.234 0.000 0.791 33 R N -0.555 119.989 120.500 0.073 0.000 2.091 33 R HA -0.072 4.268 4.340 -0.001 0.000 0.238 33 R C 2.241 178.562 176.300 0.034 0.000 1.136 33 R CA 1.886 58.027 56.100 0.068 0.000 0.959 33 R CB -1.742 28.602 30.300 0.073 0.000 0.856 33 R HN 0.183 nan 8.270 nan 0.000 0.437 34 A N -0.178 122.638 122.820 -0.006 0.000 1.930 34 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 34 A C 2.088 179.661 177.584 -0.017 0.000 1.175 34 A CA 1.166 53.188 52.037 -0.025 0.000 0.627 34 A CB -0.688 18.277 19.000 -0.057 0.000 0.815 34 A HN 0.424 nan 8.150 nan 0.000 0.443 35 Y N 0.517 120.725 120.300 -0.154 0.000 2.242 35 Y HA -0.121 4.428 4.550 -0.001 0.000 0.291 35 Y C 1.891 177.802 175.900 0.019 0.000 1.137 35 Y CA 1.698 59.758 58.100 -0.067 0.000 1.181 35 Y CB -0.246 38.168 38.460 -0.077 0.000 0.989 35 Y HN 0.218 nan 8.280 nan 0.000 0.527 36 L N -0.031 121.193 121.223 0.002 0.000 2.017 36 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 36 L C 2.731 179.514 176.870 -0.144 0.000 1.073 36 L CA 1.937 56.663 54.840 -0.189 0.000 0.745 36 L CB -0.619 41.178 42.059 -0.437 0.000 0.894 36 L HN 0.137 nan 8.230 nan 0.000 0.432 37 R N 0.357 120.829 120.500 -0.045 0.000 2.081 37 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 37 R C 2.071 178.320 176.300 -0.085 0.000 1.131 37 R CA 1.835 57.930 56.100 -0.007 0.000 0.960 37 R CB -0.151 30.157 30.300 0.013 0.000 0.856 37 R HN 0.330 nan 8.270 nan 0.000 0.436 38 N N 0.310 118.925 118.700 -0.141 0.000 2.309 38 N HA -0.101 4.638 4.740 -0.001 0.000 0.182 38 N C 0.664 175.991 175.510 -0.304 0.000 1.018 38 N CA 1.185 54.131 53.050 -0.174 0.000 0.876 38 N CB -0.055 38.352 38.487 -0.133 0.000 0.972 38 N HN 0.402 nan 8.380 nan 0.000 0.434 39 N N -1.458 116.948 118.700 -0.489 0.000 2.297 39 N HA 0.089 4.828 4.740 -0.001 0.000 0.208 39 N C 0.048 174.944 175.510 -1.022 0.000 1.176 39 N CA 0.219 52.760 53.050 -0.848 0.000 0.882 39 N CB 0.566 38.283 38.487 -1.282 0.000 1.134 39 N HN 0.262 nan 8.380 nan 0.000 0.489 40 Y N 0.381 120.545 120.300 -0.226 0.000 2.626 40 Y HA 0.529 5.079 4.550 -0.001 0.000 0.248 40 Y C 0.482 176.438 175.900 0.093 0.000 1.147 40 Y CA -0.547 57.500 58.100 -0.089 0.000 1.219 40 Y CB 0.890 39.140 38.460 -0.350 0.000 1.279 40 Y HN -0.092 nan 8.280 nan 0.000 0.541 41 A N 0.500 123.381 122.820 0.102 0.000 2.322 41 A HA 0.738 5.057 4.320 -0.001 0.000 0.327 41 A C -2.729 174.857 177.584 0.003 0.000 1.134 41 A CA -2.080 50.008 52.037 0.086 0.000 0.831 41 A CB 0.624 19.666 19.000 0.071 0.000 1.288 41 A HN -0.127 nan 8.150 nan 0.000 0.472 42 P HA 0.119 nan 4.420 nan 0.000 0.267 42 P C -1.834 175.452 177.300 -0.023 0.000 1.201 42 P CA -0.514 62.569 63.100 -0.028 0.000 0.775 42 P CB 0.107 31.793 31.700 -0.023 0.000 0.854 43 P HA 0.043 nan 4.420 nan 0.000 0.217 43 P C 1.243 178.499 177.300 -0.073 0.000 1.154 43 P CA 1.272 64.368 63.100 -0.008 0.000 0.841 43 P CB 0.093 31.842 31.700 0.082 0.000 0.788 44 R N -0.452 119.991 120.500 -0.095 0.000 2.152 44 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 44 R C 2.161 178.383 176.300 -0.130 0.000 1.117 44 R CA 1.365 57.378 56.100 -0.144 0.000 0.981 44 R CB -1.004 29.165 30.300 -0.220 0.000 0.870 44 R HN 0.218 nan 8.270 nan 0.000 0.451 45 G N 0.626 109.381 108.800 -0.076 0.000 3.088 45 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.212 45 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.212 45 G C -0.411 174.437 174.900 -0.086 0.000 1.173 45 G CA -0.320 44.796 45.100 0.025 0.000 0.779 45 G HN 0.145 nan 8.290 nan 0.000 0.540 46 D N 0.334 120.657 120.400 -0.128 0.000 2.317 46 D HA 0.232 4.872 4.640 -0.001 0.000 0.252 46 D C 1.279 177.436 176.300 -0.238 0.000 1.174 46 D CA -0.312 53.592 54.000 -0.160 0.000 0.866 46 D CB 0.804 41.527 40.800 -0.129 0.000 1.127 46 D HN 0.007 nan 8.370 nan 0.000 0.467 47 L N 3.105 124.147 121.223 -0.301 0.000 2.640 47 L HA 0.113 4.453 4.340 -0.001 0.000 0.230 47 L C 1.781 178.472 176.870 -0.299 0.000 1.123 47 L CA -0.283 54.287 54.840 -0.451 0.000 0.900 47 L CB 0.113 41.772 42.059 -0.666 0.000 1.146 47 L HN 0.538 nan 8.230 nan 0.000 0.484 48 C N -0.226 118.979 119.300 -0.159 0.000 2.466 48 C HA -0.044 4.416 4.460 -0.001 0.000 0.278 48 C C 1.529 176.491 174.990 -0.047 0.000 1.288 48 C CA 0.150 59.127 59.018 -0.068 0.000 1.722 48 C CB -0.789 26.920 27.740 -0.050 0.000 2.017 48 C HN 0.468 nan 8.230 nan 0.000 0.488 49 N N 1.210 119.862 118.700 -0.079 0.000 2.401 49 N HA 0.114 4.854 4.740 -0.001 0.000 0.255 49 N C -1.895 173.594 175.510 -0.034 0.000 1.110 49 N CA -1.336 51.680 53.050 -0.056 0.000 0.949 49 N CB 1.171 39.603 38.487 -0.092 0.000 1.110 49 N HN 0.185 nan 8.380 nan 0.000 0.490 50 P HA 0.003 nan 4.420 nan 0.000 0.228 50 P C 0.253 177.603 177.300 0.083 0.000 1.151 50 P CA 0.844 63.981 63.100 0.062 0.000 0.770 50 P CB 0.374 32.119 31.700 0.074 0.000 0.786 51 N N -0.829 117.911 118.700 0.067 0.000 2.336 51 N HA 0.058 4.797 4.740 -0.001 0.000 0.189 51 N C 1.139 176.741 175.510 0.153 0.000 1.113 51 N CA 0.298 53.420 53.050 0.119 0.000 0.858 51 N CB 0.025 38.556 38.487 0.073 0.000 0.970 51 N HN 0.114 nan 8.380 nan 0.000 0.471 52 G N -0.054 108.772 108.800 0.042 0.000 2.599 52 G HA2 0.197 4.156 3.960 -0.001 0.000 0.264 52 G HA3 0.197 4.156 3.960 -0.001 0.000 0.264 52 G C 1.094 175.915 174.900 -0.132 0.000 1.200 52 G CA -0.500 44.593 45.100 -0.012 0.000 0.896 52 G HN 0.032 nan 8.290 nan 0.000 0.536 53 V N 1.522 121.292 119.914 -0.239 0.000 2.515 53 V HA -0.008 4.111 4.120 -0.001 0.000 0.250 53 V C 2.566 178.547 176.094 -0.188 0.000 1.058 53 V CA 2.874 64.859 62.300 -0.526 0.000 1.064 53 V CB -0.786 30.846 31.823 -0.318 0.000 0.675 53 V HN 0.836 nan 8.190 nan 0.000 0.461 54 G N 0.300 109.024 108.800 -0.128 0.000 2.511 54 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 54 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 54 G C -0.177 174.692 174.900 -0.052 0.000 1.218 54 G CA 1.150 46.212 45.100 -0.065 0.000 0.788 54 G HN 0.528 nan 8.290 nan 0.000 0.560 55 P HA -0.124 nan 4.420 nan 0.000 0.218 55 P C 1.224 178.570 177.300 0.076 0.000 1.148 55 P CA 1.024 64.103 63.100 -0.034 0.000 0.822 55 P CB -0.075 31.610 31.700 -0.026 0.000 0.784 56 W N 1.222 122.430 121.300 -0.154 0.000 2.379 56 W HA -0.111 4.548 4.660 -0.000 0.000 0.307 56 W C 2.033 178.467 176.519 -0.142 0.000 1.200 56 W CA 1.605 58.848 57.345 -0.171 0.000 1.297 56 W CB -0.406 28.829 29.460 -0.376 0.000 1.140 56 W HN -0.204 nan 8.180 nan 0.000 0.507 57 K N -0.013 120.443 120.400 0.094 0.000 2.057 57 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 57 K C 2.007 178.556 176.600 -0.085 0.000 1.049 57 K CA 1.847 58.136 56.287 0.002 0.000 0.931 57 K CB -0.727 31.959 32.500 0.310 0.000 0.714 57 K HN 0.266 nan 8.250 nan 0.000 0.440 58 L N 0.262 121.516 121.223 0.053 0.000 2.131 58 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 58 L C 2.635 179.468 176.870 -0.063 0.000 1.092 58 L CA 1.068 55.960 54.840 0.087 0.000 0.759 58 L CB -0.305 41.887 42.059 0.221 0.000 0.903 58 L HN 0.160 nan 8.230 nan 0.000 0.435 59 R N -0.744 119.662 120.500 -0.158 0.000 2.075 59 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 59 R C 2.502 178.546 176.300 -0.426 0.000 1.126 59 R CA 1.649 57.609 56.100 -0.232 0.000 0.963 59 R CB -0.361 29.810 30.300 -0.215 0.000 0.858 59 R HN 0.361 nan 8.270 nan 0.000 0.435 60 C N 0.376 119.231 119.300 -0.741 0.000 2.413 60 C HA -0.100 4.359 4.460 -0.001 0.000 0.276 60 C C 2.491 176.904 174.990 -0.962 0.000 1.236 60 C CA 0.668 58.992 59.018 -1.157 0.000 1.735 60 C CB -0.920 25.649 27.740 -1.952 0.000 2.031 60 C HN 0.478 nan 8.230 nan 0.000 0.474 61 L N 0.915 121.782 121.223 -0.593 0.000 2.027 61 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 61 L C 2.905 179.697 176.870 -0.130 0.000 1.074 61 L CA 1.653 56.330 54.840 -0.273 0.000 0.745 61 L CB -0.842 41.216 42.059 -0.001 0.000 0.898 61 L HN 0.322 nan 8.230 nan 0.000 0.433 62 A N -0.417 122.360 122.820 -0.071 0.000 1.877 62 A HA -0.263 4.057 4.320 -0.001 0.000 0.216 62 A C 2.221 179.761 177.584 -0.073 0.000 1.186 62 A CA 1.686 53.728 52.037 0.009 0.000 0.620 62 A CB -0.592 18.404 19.000 -0.007 0.000 0.822 62 A HN 0.479 nan 8.150 nan 0.000 0.443 63 Q N -1.022 118.673 119.800 -0.175 0.000 2.170 63 Q HA -0.132 4.207 4.340 -0.001 0.000 0.203 63 Q C 2.155 178.008 176.000 -0.244 0.000 0.976 63 Q CA 1.865 57.562 55.803 -0.176 0.000 0.858 63 Q CB -0.372 28.251 28.738 -0.192 0.000 0.907 63 Q HN 0.685 nan 8.270 nan 0.000 0.433 64 T N 0.309 114.621 114.554 -0.404 0.000 2.737 64 T HA -0.084 4.266 4.350 -0.001 0.000 0.265 64 T C 1.336 175.606 174.700 -0.717 0.000 1.038 64 T CA 1.021 62.715 62.100 -0.678 0.000 1.144 64 T CB -0.285 68.069 68.868 -0.856 0.000 0.866 64 T HN 0.225 nan 8.240 nan 0.000 0.434 65 F N 1.350 121.040 119.950 -0.434 0.000 2.365 65 F HA 0.091 4.617 4.527 -0.001 0.000 0.300 65 F C 2.545 178.119 175.800 -0.376 0.000 1.090 65 F CA 0.368 58.050 58.000 -0.531 0.000 1.408 65 F CB -0.267 38.371 39.000 -0.603 0.000 1.060 65 F HN 0.128 nan 8.300 nan 0.000 0.534 66 A N 0.056 122.839 122.820 -0.062 0.000 2.067 66 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 66 A C 2.225 179.796 177.584 -0.021 0.000 1.158 66 A CA 1.763 53.799 52.037 -0.001 0.000 0.661 66 A CB -1.281 17.715 19.000 -0.007 0.000 0.801 66 A HN 0.406 nan 8.150 nan 0.000 0.452 67 T N -3.744 110.758 114.554 -0.087 0.000 2.929 67 T HA 0.227 4.577 4.350 -0.001 0.000 0.271 67 T C 1.667 176.365 174.700 -0.003 0.000 1.085 67 T CA 1.360 63.441 62.100 -0.033 0.000 1.125 67 T CB -0.553 68.301 68.868 -0.024 0.000 0.874 67 T HN 1.678 nan 8.240 nan 0.000 0.494 68 G N 1.271 110.055 108.800 -0.026 0.000 2.184 68 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.264 68 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.264 68 G C 0.645 175.548 174.900 0.005 0.000 0.975 68 G CA 0.468 45.579 45.100 0.018 0.000 0.642 68 G HN 0.619 nan 8.290 nan 0.000 0.536 69 E N -0.694 119.492 120.200 -0.023 0.000 2.478 69 E HA 0.218 4.568 4.350 -0.001 0.000 0.194 69 E C 0.422 176.946 176.600 -0.127 0.000 1.045 69 E CA 0.517 56.935 56.400 0.029 0.000 0.868 69 E CB 0.641 30.461 29.700 0.200 0.000 0.885 69 E HN 0.370 nan 8.360 nan 0.000 0.505 70 V N 2.268 122.048 119.914 -0.223 0.000 2.257 70 V HA 0.199 4.319 4.120 -0.001 0.000 0.269 70 V C -0.214 175.924 176.094 0.073 0.000 1.040 70 V CA -0.439 61.751 62.300 -0.184 0.000 0.813 70 V CB 0.541 32.165 31.823 -0.333 0.000 1.065 70 V HN 0.120 nan 8.190 nan 0.000 0.457 71 S N 2.341 118.077 115.700 0.060 0.000 2.671 71 S HA 1.039 5.508 4.470 -0.001 0.000 0.277 71 S C -0.211 174.293 174.600 -0.159 0.000 1.165 71 S CA -0.181 57.848 58.200 -0.284 0.000 0.822 71 S CB 2.516 65.622 63.200 -0.157 0.000 1.150 71 S HN 1.405 nan 8.310 nan 0.000 0.479 72 G N 0.231 108.803 108.800 -0.380 0.000 2.368 72 G HA2 0.311 4.270 3.960 -0.001 0.000 0.269 72 G HA3 0.311 4.270 3.960 -0.001 0.000 0.269 72 G C -0.349 174.540 174.900 -0.019 0.000 1.291 72 G CA -0.164 44.927 45.100 -0.015 0.000 0.903 72 G HN 0.762 nan 8.290 nan 0.000 0.483 73 R N -0.785 119.815 120.500 0.166 0.000 2.121 73 R HA 0.299 4.638 4.340 -0.001 0.000 0.206 73 R C 1.118 177.584 176.300 0.276 0.000 1.094 73 R CA 1.570 57.761 56.100 0.152 0.000 1.055 73 R CB 0.089 30.445 30.300 0.092 0.000 0.964 73 R HN 0.778 nan 8.270 nan 0.000 0.473 74 T N -1.010 113.721 114.554 0.295 0.000 2.856 74 T HA 0.561 4.910 4.350 -0.001 0.000 0.283 74 T C -0.588 174.154 174.700 0.070 0.000 1.008 74 T CA -0.795 61.414 62.100 0.182 0.000 0.997 74 T CB 1.988 70.909 68.868 0.088 0.000 0.992 74 T HN 0.118 nan 8.240 nan 0.000 0.454 75 L N 2.850 124.006 121.223 -0.111 0.000 2.422 75 L HA 0.770 5.109 4.340 -0.001 0.000 0.264 75 L C -1.734 175.023 176.870 -0.189 0.000 0.984 75 L CA -1.276 53.350 54.840 -0.356 0.000 0.819 75 L CB 1.675 43.266 42.059 -0.779 0.000 1.330 75 L HN 0.786 nan 8.230 nan 0.000 0.410 76 I N 3.139 123.610 120.570 -0.165 0.000 2.436 76 I HA 0.313 4.483 4.170 -0.001 0.000 0.289 76 I C -1.196 174.850 176.117 -0.120 0.000 1.010 76 I CA -0.546 60.688 61.300 -0.111 0.000 1.098 76 I CB 1.876 39.834 38.000 -0.070 0.000 1.266 76 I HN 0.540 nan 8.210 nan 0.000 0.434 77 D N 7.220 127.549 120.400 -0.117 0.000 2.280 77 D HA 0.327 4.966 4.640 -0.001 0.000 0.243 77 D C -0.498 175.741 176.300 -0.103 0.000 1.129 77 D CA -0.272 53.653 54.000 -0.124 0.000 0.848 77 D CB 0.975 41.687 40.800 -0.148 0.000 1.107 77 D HN 0.148 nan 8.370 nan 0.000 0.471 78 I N 3.316 123.826 120.570 -0.099 0.000 2.325 78 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 78 I C 1.409 177.471 176.117 -0.091 0.000 1.019 78 I CA -0.431 60.817 61.300 -0.087 0.000 1.302 78 I CB 0.439 38.389 38.000 -0.083 0.000 1.401 78 I HN 0.758 nan 8.210 nan 0.000 0.485 79 G N 4.705 113.450 108.800 -0.091 0.000 2.333 79 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.296 79 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.296 79 G C 0.951 175.797 174.900 -0.091 0.000 1.059 79 G CA 0.519 45.557 45.100 -0.103 0.000 1.050 79 G HN 0.641 nan 8.290 nan 0.000 0.508 80 S N -0.320 115.323 115.700 -0.095 0.000 2.402 80 S HA 0.171 4.641 4.470 -0.001 0.000 0.233 80 S C 2.545 177.102 174.600 -0.072 0.000 1.030 80 S CA 1.576 59.712 58.200 -0.106 0.000 1.003 80 S CB -0.471 62.657 63.200 -0.120 0.000 0.813 80 S HN 2.435 nan 8.310 nan 0.000 0.477 81 G N 1.852 110.607 108.800 -0.075 0.000 2.566 81 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.280 81 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.280 81 G C -2.309 172.605 174.900 0.023 0.000 1.225 81 G CA 0.205 45.273 45.100 -0.053 0.000 0.966 81 G HN 0.378 nan 8.290 nan 0.000 0.560 82 P HA 0.228 nan 4.420 nan 0.000 0.263 82 P C 0.437 177.809 177.300 0.119 0.000 1.448 82 P CA 1.221 64.408 63.100 0.145 0.000 0.983 82 P CB 0.122 31.960 31.700 0.229 0.000 1.481 83 T N -2.755 111.786 114.554 -0.021 0.000 2.918 83 T HA 0.473 4.822 4.350 -0.001 0.000 0.286 83 T C 0.779 175.044 174.700 -0.724 0.000 1.026 83 T CA -0.542 61.369 62.100 -0.315 0.000 1.031 83 T CB 1.972 70.717 68.868 -0.205 0.000 1.046 83 T HN -0.142 nan 8.240 nan 0.000 0.479 84 V N -0.506 118.563 119.914 -1.407 0.000 3.485 84 V HA 0.210 4.330 4.120 -0.001 0.000 0.280 84 V C 1.774 177.244 176.094 -1.040 0.000 1.495 84 V CA 0.361 61.957 62.300 -1.174 0.000 1.018 84 V CB -1.655 29.307 31.823 -1.435 0.000 0.818 84 V HN 0.946 nan 8.190 nan 0.000 0.436 85 Y N 2.977 122.540 120.300 -1.229 0.000 2.241 85 Y HA -0.217 4.333 4.550 -0.001 0.000 0.286 85 Y C 2.309 178.040 175.900 -0.280 0.000 1.166 85 Y CA 2.053 59.775 58.100 -0.630 0.000 1.203 85 Y CB -0.762 37.362 38.460 -0.560 0.000 0.977 85 Y HN 0.462 nan 8.280 nan 0.000 0.529 86 Q N 1.141 120.124 119.800 -1.361 0.000 2.515 86 Q HA -0.016 4.323 4.340 -0.001 0.000 0.212 86 Q C 1.107 176.881 176.000 -0.377 0.000 0.970 86 Q CA 1.209 56.484 55.803 -0.880 0.000 0.941 86 Q CB -0.301 27.893 28.738 -0.906 0.000 0.998 86 Q HN 0.745 nan 8.270 nan 0.000 0.518 87 L N -0.133 120.876 121.223 -0.357 0.000 2.858 87 L HA 0.210 4.550 4.340 -0.001 0.000 0.251 87 L C 1.836 178.617 176.870 -0.149 0.000 1.149 87 L CA -0.168 54.540 54.840 -0.221 0.000 0.955 87 L CB 0.149 42.065 42.059 -0.239 0.000 1.289 87 L HN 0.034 nan 8.230 nan 0.000 0.542 88 L N -0.460 120.694 121.223 -0.116 0.000 2.012 88 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 88 L C 2.480 179.346 176.870 -0.005 0.000 1.073 88 L CA 1.459 56.288 54.840 -0.019 0.000 0.748 88 L CB -0.346 41.750 42.059 0.062 0.000 0.891 88 L HN 0.219 nan 8.230 nan 0.000 0.431 89 S N -0.619 115.081 115.700 0.000 0.000 2.414 89 S HA 0.007 4.476 4.470 -0.001 0.000 0.227 89 S C 2.126 176.542 174.600 -0.307 0.000 1.022 89 S CA 0.808 59.001 58.200 -0.013 0.000 0.958 89 S CB -0.039 63.254 63.200 0.155 0.000 0.797 89 S HN 0.453 nan 8.310 nan 0.000 0.493 90 A N 1.200 123.709 122.820 -0.518 0.000 1.933 90 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 90 A C 2.453 179.867 177.584 -0.284 0.000 1.175 90 A CA 1.614 53.083 52.037 -0.946 0.000 0.628 90 A CB -1.377 17.347 19.000 -0.459 0.000 0.814 90 A HN 0.801 nan 8.150 nan 0.000 0.444 91 C N -0.075 119.145 119.300 -0.133 0.000 2.422 91 C HA 0.033 4.493 4.460 -0.001 0.000 0.286 91 C C 2.531 177.499 174.990 -0.037 0.000 1.412 91 C CA 0.793 59.793 59.018 -0.029 0.000 1.786 91 C CB -1.824 25.908 27.740 -0.014 0.000 1.835 91 C HN 0.652 nan 8.230 nan 0.000 0.533 92 S N -1.203 114.438 115.700 -0.097 0.000 2.593 92 S HA 0.081 4.550 4.470 -0.001 0.000 0.217 92 S C 1.176 175.511 174.600 -0.442 0.000 0.966 92 S CA 0.366 58.426 58.200 -0.233 0.000 0.914 92 S CB -0.864 62.173 63.200 -0.272 0.000 0.776 92 S HN 0.873 nan 8.310 nan 0.000 0.523 93 H N -0.568 118.373 119.070 -0.214 0.000 3.170 93 H HA 0.389 4.945 4.556 -0.001 0.000 0.264 93 H C -1.034 173.888 175.328 -0.678 0.000 1.113 93 H CA -0.107 55.701 56.048 -0.401 0.000 1.194 93 H CB 0.531 30.018 29.762 -0.458 0.000 1.553 93 H HN 0.398 nan 8.280 nan 0.000 0.538 94 F N 0.806 120.742 119.950 -0.025 0.000 2.562 94 F HA 0.225 4.752 4.527 -0.000 0.000 0.319 94 F C 0.925 176.708 175.800 -0.028 0.000 1.154 94 F CA -0.721 57.271 58.000 -0.014 0.000 0.931 94 F CB 1.947 40.941 39.000 -0.011 0.000 1.198 94 F HN -0.146 nan 8.300 nan 0.000 0.444 95 E N 0.089 120.357 120.200 0.112 0.000 2.208 95 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 95 E C 0.022 176.665 176.600 0.073 0.000 0.988 95 E CA 0.817 57.253 56.400 0.059 0.000 0.828 95 E CB 0.315 30.032 29.700 0.028 0.000 0.763 95 E HN 0.303 nan 8.360 nan 0.000 0.478 96 D N 0.611 121.074 120.400 0.106 0.000 2.462 96 D HA 0.247 4.887 4.640 -0.001 0.000 0.245 96 D C -1.098 175.237 176.300 0.059 0.000 1.122 96 D CA -0.368 53.674 54.000 0.071 0.000 0.864 96 D CB 0.615 41.451 40.800 0.060 0.000 1.098 96 D HN -0.045 nan 8.370 nan 0.000 0.541 97 I N 2.330 122.917 120.570 0.028 0.000 2.404 97 I HA 0.220 4.389 4.170 -0.001 0.000 0.293 97 I C 0.233 176.337 176.117 -0.022 0.000 0.992 97 I CA -0.534 60.757 61.300 -0.015 0.000 1.149 97 I CB 2.161 40.148 38.000 -0.023 0.000 1.315 97 I HN 0.109 nan 8.210 nan 0.000 0.446 98 T N 7.293 121.821 114.554 -0.043 0.000 2.758 98 T HA 0.531 4.880 4.350 -0.001 0.000 0.285 98 T C -0.078 174.589 174.700 -0.056 0.000 0.981 98 T CA -0.494 61.584 62.100 -0.038 0.000 0.965 98 T CB 0.850 69.697 68.868 -0.035 0.000 0.927 98 T HN 0.374 nan 8.240 nan 0.000 0.448 99 M N 2.961 122.534 119.600 -0.046 0.000 2.478 99 M HA 0.574 5.054 4.480 -0.001 0.000 0.327 99 M C 0.347 176.617 176.300 -0.049 0.000 1.187 99 M CA -0.701 54.563 55.300 -0.061 0.000 1.022 99 M CB 1.862 34.427 32.600 -0.059 0.000 1.629 99 M HN 0.729 nan 8.290 nan 0.000 0.461 100 T N -1.552 112.967 114.554 -0.059 0.000 2.868 100 T HA 0.753 5.103 4.350 -0.001 0.000 0.306 100 T C -1.578 173.089 174.700 -0.054 0.000 1.224 100 T CA -0.839 61.232 62.100 -0.049 0.000 1.012 100 T CB 2.580 71.419 68.868 -0.048 0.000 1.221 100 T HN 0.712 nan 8.240 nan 0.000 0.499 101 D N -0.811 119.562 120.400 -0.044 0.000 2.648 101 D HA 0.412 5.051 4.640 -0.001 0.000 0.244 101 D C -0.266 176.026 176.300 -0.014 0.000 1.244 101 D CA -0.686 53.286 54.000 -0.046 0.000 0.772 101 D CB 1.460 42.223 40.800 -0.061 0.000 1.379 101 D HN 0.407 nan 8.370 nan 0.000 0.428 102 F N 1.345 121.186 119.950 -0.182 0.000 2.206 102 F HA 0.352 4.878 4.527 -0.001 0.000 0.298 102 F C 0.128 175.857 175.800 -0.117 0.000 1.090 102 F CA 0.829 58.730 58.000 -0.165 0.000 1.323 102 F CB 0.229 39.081 39.000 -0.248 0.000 1.028 102 F HN 0.249 nan 8.300 nan 0.000 0.492 103 L N 1.105 122.287 121.223 -0.068 0.000 2.289 103 L HA 0.174 4.514 4.340 -0.001 0.000 0.285 103 L C 1.441 178.278 176.870 -0.055 0.000 1.049 103 L CA -0.204 54.589 54.840 -0.078 0.000 0.804 103 L CB 1.448 43.526 42.059 0.031 0.000 1.195 103 L HN 0.106 nan 8.230 nan 0.000 0.428 104 E N 2.328 122.490 120.200 -0.063 0.000 2.153 104 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 104 E C 1.716 178.333 176.600 0.028 0.000 0.988 104 E CA 1.595 57.980 56.400 -0.025 0.000 0.811 104 E CB 0.256 29.938 29.700 -0.031 0.000 0.746 104 E HN 0.660 nan 8.360 nan 0.000 0.466 105 V N -1.049 118.902 119.914 0.062 0.000 2.490 105 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 105 V C 1.628 177.797 176.094 0.126 0.000 1.061 105 V CA 2.174 64.536 62.300 0.104 0.000 1.064 105 V CB -0.887 31.021 31.823 0.142 0.000 0.670 105 V HN 0.210 nan 8.190 nan 0.000 0.461 106 N N 0.456 119.226 118.700 0.117 0.000 2.171 106 N HA -0.037 4.703 4.740 -0.001 0.000 0.184 106 N C 2.071 177.628 175.510 0.079 0.000 1.021 106 N CA 1.192 54.310 53.050 0.114 0.000 0.854 106 N CB -0.209 38.313 38.487 0.059 0.000 0.994 106 N HN 0.446 nan 8.380 nan 0.000 0.426 107 R N 0.990 121.517 120.500 0.045 0.000 2.127 107 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 107 R C 1.972 178.311 176.300 0.065 0.000 1.134 107 R CA 1.140 57.263 56.100 0.038 0.000 0.975 107 R CB -0.196 30.110 30.300 0.010 0.000 0.865 107 R HN 0.456 nan 8.270 nan 0.000 0.447 108 Q N 0.044 119.889 119.800 0.074 0.000 2.123 108 Q HA -0.163 4.176 4.340 -0.001 0.000 0.199 108 Q C 1.883 177.957 176.000 0.122 0.000 0.966 108 Q CA 0.991 56.846 55.803 0.088 0.000 0.845 108 Q CB 0.050 28.835 28.738 0.079 0.000 0.907 108 Q HN 0.185 nan 8.270 nan 0.000 0.439 109 E N 1.203 121.486 120.200 0.139 0.000 2.058 109 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 109 E C 1.816 178.547 176.600 0.219 0.000 0.997 109 E CA 1.092 57.601 56.400 0.181 0.000 0.801 109 E CB -0.217 29.594 29.700 0.186 0.000 0.746 109 E HN 0.270 nan 8.360 nan 0.000 0.450 110 L N -0.723 120.606 121.223 0.177 0.000 2.083 110 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 110 L C 2.462 179.477 176.870 0.241 0.000 1.083 110 L CA 1.212 56.169 54.840 0.195 0.000 0.752 110 L CB -0.758 41.362 42.059 0.103 0.000 0.899 110 L HN 0.297 nan 8.230 nan 0.000 0.433 111 G N -0.143 108.759 108.800 0.170 0.000 2.432 111 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 111 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 111 G C 1.733 176.730 174.900 0.161 0.000 1.135 111 G CA 0.287 45.474 45.100 0.144 0.000 0.767 111 G HN 0.282 nan 8.290 nan 0.000 0.550 112 R N -1.169 119.448 120.500 0.194 0.000 2.115 112 R HA -0.050 4.289 4.340 -0.001 0.000 0.226 112 R C 2.232 178.678 176.300 0.244 0.000 1.100 112 R CA 1.016 57.230 56.100 0.190 0.000 0.980 112 R CB -0.364 30.053 30.300 0.194 0.000 0.875 112 R HN 0.560 nan 8.270 nan 0.000 0.445 113 W N 1.660 123.047 121.300 0.144 0.000 2.453 113 W HA 0.014 4.673 4.660 -0.001 0.000 0.289 113 W C 1.715 178.308 176.519 0.124 0.000 1.215 113 W CA 0.765 58.214 57.345 0.174 0.000 1.297 113 W CB -0.184 29.422 29.460 0.243 0.000 1.113 113 W HN -0.107 nan 8.180 nan 0.000 0.551 114 L N 0.365 121.735 121.223 0.246 0.000 2.042 114 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 114 L C 2.259 179.087 176.870 -0.070 0.000 1.076 114 L CA 1.595 56.469 54.840 0.057 0.000 0.749 114 L CB -0.920 41.221 42.059 0.136 0.000 0.893 114 L HN 0.064 nan 8.230 nan 0.000 0.432 115 Q N -0.248 119.544 119.800 -0.014 0.000 2.444 115 Q HA -0.100 4.240 4.340 -0.001 0.000 0.206 115 Q C 0.094 176.053 176.000 -0.068 0.000 0.948 115 Q CA 0.072 55.858 55.803 -0.029 0.000 0.946 115 Q CB 0.158 28.904 28.738 0.013 0.000 1.027 115 Q HN 0.316 nan 8.270 nan 0.000 0.513 116 E N 1.331 121.448 120.200 -0.138 0.000 2.389 116 E HA -0.205 4.144 4.350 -0.001 0.000 0.243 116 E C -1.202 175.367 176.600 -0.051 0.000 1.154 116 E CA 0.014 56.314 56.400 -0.167 0.000 0.723 116 E CB -0.669 28.925 29.700 -0.175 0.000 1.261 116 E HN 0.433 nan 8.360 nan 0.000 0.390 117 E N -0.447 119.755 120.200 0.004 0.000 2.343 117 E HA 0.097 4.446 4.350 -0.001 0.000 0.269 117 E C -1.602 175.031 176.600 0.056 0.000 1.047 117 E CA -1.520 54.902 56.400 0.036 0.000 0.874 117 E CB 0.669 30.404 29.700 0.058 0.000 1.033 117 E HN 0.086 nan 8.360 nan 0.000 0.409 118 P HA -0.118 nan 4.420 nan 0.000 0.218 118 P C 1.223 178.557 177.300 0.058 0.000 1.149 118 P CA 0.946 64.074 63.100 0.047 0.000 0.817 118 P CB 0.167 31.887 31.700 0.033 0.000 0.785 119 G N -0.169 108.672 108.800 0.068 0.000 2.443 119 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.219 119 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.219 119 G C 0.738 175.710 174.900 0.119 0.000 1.131 119 G CA 0.459 45.606 45.100 0.079 0.000 0.775 119 G HN 0.474 nan 8.290 nan 0.000 0.547 120 A N -0.206 122.710 122.820 0.159 0.000 2.448 120 A HA 0.443 4.762 4.320 -0.001 0.000 0.239 120 A C -0.134 177.610 177.584 0.267 0.000 1.080 120 A CA -0.595 51.600 52.037 0.265 0.000 0.779 120 A CB 0.075 19.284 19.000 0.348 0.000 1.026 120 A HN 0.289 nan 8.150 nan 0.000 0.499 121 F N 1.201 121.250 119.950 0.166 0.000 2.563 121 F HA 0.202 4.728 4.527 -0.001 0.000 0.363 121 F C 0.738 176.527 175.800 -0.018 0.000 1.123 121 F CA 0.257 58.236 58.000 -0.034 0.000 1.307 121 F CB 0.404 39.274 39.000 -0.216 0.000 1.115 121 F HN 0.656 nan 8.300 nan 0.000 0.592 122 N N 5.296 123.521 118.700 -0.793 0.000 2.437 122 N HA 0.097 4.837 4.740 -0.001 0.000 0.243 122 N C -0.659 174.585 175.510 -0.443 0.000 1.041 122 N CA -0.353 52.453 53.050 -0.406 0.000 0.940 122 N CB 0.154 38.417 38.487 -0.374 0.000 1.133 122 N HN 0.655 nan 8.380 nan 0.000 0.506 123 W N 1.836 123.229 121.300 0.154 0.000 3.316 123 W HA 0.128 4.787 4.660 -0.001 0.000 0.327 123 W C 2.059 178.667 176.519 0.149 0.000 1.232 123 W CA -0.216 57.253 57.345 0.207 0.000 1.805 123 W CB 0.077 29.614 29.460 0.127 0.000 1.090 123 W HN 0.670 nan 8.180 nan 0.000 0.654 124 S N 0.191 115.941 115.700 0.083 0.000 2.402 124 S HA -0.270 4.200 4.470 -0.001 0.000 0.233 124 S C 1.818 176.214 174.600 -0.340 0.000 1.030 124 S CA 1.189 59.144 58.200 -0.409 0.000 1.003 124 S CB -0.289 62.263 63.200 -1.079 0.000 0.813 124 S HN 0.102 nan 8.310 nan 0.000 0.477 125 M N 0.183 119.716 119.600 -0.112 0.000 2.132 125 M HA 0.036 4.515 4.480 -0.001 0.000 0.263 125 M C 2.044 178.356 176.300 0.021 0.000 1.065 125 M CA 1.377 56.624 55.300 -0.088 0.000 1.122 125 M CB -1.574 30.964 32.600 -0.103 0.000 1.365 125 M HN 0.360 nan 8.290 nan 0.000 0.411 126 Y N 0.833 121.226 120.300 0.155 0.000 2.200 126 Y HA -0.134 4.415 4.550 -0.001 0.000 0.290 126 Y C 2.829 178.867 175.900 0.229 0.000 1.137 126 Y CA 1.678 59.926 58.100 0.247 0.000 1.163 126 Y CB -0.931 37.777 38.460 0.413 0.000 0.988 126 Y HN 0.253 nan 8.280 nan 0.000 0.518 127 S N -0.261 115.666 115.700 0.378 0.000 2.359 127 S HA -0.297 4.172 4.470 -0.001 0.000 0.224 127 S C 1.985 176.759 174.600 0.289 0.000 1.035 127 S CA 1.578 59.982 58.200 0.340 0.000 1.018 127 S CB -0.490 62.979 63.200 0.450 0.000 0.876 127 S HN 0.436 nan 8.310 nan 0.000 0.448 128 Q N 1.342 121.249 119.800 0.179 0.000 2.050 128 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 128 Q C 1.864 177.952 176.000 0.148 0.000 0.980 128 Q CA 2.074 57.974 55.803 0.162 0.000 0.840 128 Q CB -0.671 28.058 28.738 -0.016 0.000 0.898 128 Q HN 0.723 nan 8.270 nan 0.000 0.424 129 H N -0.616 118.479 119.070 0.042 0.000 2.387 129 H HA 0.066 4.622 4.556 -0.001 0.000 0.299 129 H C 1.683 177.044 175.328 0.056 0.000 1.090 129 H CA 1.834 57.894 56.048 0.019 0.000 1.332 129 H CB -0.247 29.486 29.762 -0.048 0.000 1.386 129 H HN 0.393 nan 8.280 nan 0.000 0.516 130 A N -0.381 122.542 122.820 0.172 0.000 1.902 130 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 130 A C 2.675 180.296 177.584 0.062 0.000 1.181 130 A CA 1.520 53.631 52.037 0.123 0.000 0.623 130 A CB -1.202 17.901 19.000 0.171 0.000 0.818 130 A HN 0.639 nan 8.150 nan 0.000 0.443 131 C N -1.393 117.962 119.300 0.091 0.000 2.429 131 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 131 C C 2.515 177.513 174.990 0.014 0.000 1.262 131 C CA 1.067 60.129 59.018 0.073 0.000 1.733 131 C CB -1.435 26.382 27.740 0.128 0.000 2.010 131 C HN 0.666 nan 8.230 nan 0.000 0.483 132 L N 1.983 123.186 121.223 -0.033 0.000 2.046 132 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 132 L C 2.204 178.999 176.870 -0.125 0.000 1.077 132 L CA 2.022 56.804 54.840 -0.096 0.000 0.747 132 L CB -0.633 41.313 42.059 -0.189 0.000 0.896 132 L HN 0.535 nan 8.230 nan 0.000 0.432 133 I N -4.662 115.810 120.570 -0.165 0.000 3.030 133 I HA -0.013 4.157 4.170 -0.001 0.000 0.270 133 I C 1.802 177.887 176.117 -0.052 0.000 1.211 133 I CA 0.654 61.880 61.300 -0.124 0.000 1.479 133 I CB -0.545 37.369 38.000 -0.143 0.000 1.105 133 I HN 0.212 nan 8.210 nan 0.000 0.447 134 E N 2.014 122.199 120.200 -0.024 0.000 2.208 134 E HA 0.018 4.368 4.350 -0.001 0.000 0.193 134 E C 1.523 178.124 176.600 0.001 0.000 0.988 134 E CA 0.749 57.152 56.400 0.005 0.000 0.828 134 E CB -0.136 29.582 29.700 0.029 0.000 0.763 134 E HN 0.745 nan 8.360 nan 0.000 0.478 135 G N 1.667 110.462 108.800 -0.009 0.000 2.176 135 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.252 135 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.252 135 G C 0.516 175.416 174.900 -0.001 0.000 1.024 135 G CA 0.753 45.848 45.100 -0.008 0.000 0.755 135 G HN 0.250 nan 8.290 nan 0.000 0.507 136 K N -0.339 120.063 120.400 0.002 0.000 2.373 136 K HA 0.436 4.755 4.320 -0.001 0.000 0.202 136 K C 1.771 178.372 176.600 0.001 0.000 1.025 136 K CA 0.173 56.459 56.287 -0.000 0.000 1.115 136 K CB 0.621 33.119 32.500 -0.004 0.000 0.858 136 K HN 1.214 nan 8.250 nan 0.000 0.525 137 G N 2.508 111.312 108.800 0.006 0.000 2.179 137 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.257 137 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.257 137 G C -0.215 174.693 174.900 0.012 0.000 1.010 137 G CA 0.384 45.490 45.100 0.010 0.000 0.736 137 G HN 0.480 nan 8.290 nan 0.000 0.513 138 E N 0.117 120.327 120.200 0.018 0.000 2.338 138 E HA 0.412 4.762 4.350 -0.001 0.000 0.272 138 E C 1.375 178.000 176.600 0.042 0.000 1.029 138 E CA -0.297 56.114 56.400 0.019 0.000 0.872 138 E CB 0.381 30.094 29.700 0.021 0.000 1.015 138 E HN 0.660 nan 8.360 nan 0.000 0.417 139 C N 5.154 124.461 119.300 0.011 0.000 2.534 139 C HA 0.342 4.802 4.460 -0.001 0.000 0.385 139 C C 1.788 176.794 174.990 0.028 0.000 1.264 139 C CA -0.754 58.263 59.018 -0.002 0.000 2.342 139 C CB -0.278 27.393 27.740 -0.113 0.000 2.564 139 C HN 1.067 nan 8.230 nan 0.000 0.603 140 W N 1.258 122.593 121.300 0.059 0.000 2.425 140 W HA -0.009 4.650 4.660 -0.001 0.000 0.277 140 W C 1.405 177.981 176.519 0.094 0.000 1.231 140 W CA 1.042 58.442 57.345 0.091 0.000 1.248 140 W CB -1.083 28.448 29.460 0.118 0.000 1.117 140 W HN 0.761 nan 8.180 nan 0.000 0.568 141 Q N 1.366 120.776 119.800 -0.649 0.000 2.124 141 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 141 Q C 1.707 177.593 176.000 -0.190 0.000 0.977 141 Q CA 2.339 57.801 55.803 -0.568 0.000 0.850 141 Q CB -0.503 27.783 28.738 -0.752 0.000 0.901 141 Q HN 0.135 nan 8.270 nan 0.000 0.429 142 D N 0.076 120.391 120.400 -0.141 0.000 2.097 142 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 142 D C 1.613 177.916 176.300 0.006 0.000 0.984 142 D CA 1.142 55.103 54.000 -0.064 0.000 0.826 142 D CB -0.140 40.625 40.800 -0.058 0.000 0.973 142 D HN 0.200 nan 8.370 nan 0.000 0.460 143 K N 0.978 121.416 120.400 0.063 0.000 2.057 143 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 143 K C 1.761 178.462 176.600 0.167 0.000 1.049 143 K CA 1.253 57.608 56.287 0.113 0.000 0.931 143 K CB 0.076 32.672 32.500 0.160 0.000 0.714 143 K HN 0.085 nan 8.250 nan 0.000 0.440 144 E N 0.104 120.444 120.200 0.235 0.000 2.150 144 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 144 E C 2.190 178.867 176.600 0.128 0.000 0.985 144 E CA 0.780 57.366 56.400 0.311 0.000 0.814 144 E CB -0.028 29.914 29.700 0.404 0.000 0.752 144 E HN 0.313 nan 8.360 nan 0.000 0.466 145 R N 1.122 121.644 120.500 0.038 0.000 2.092 145 R HA -0.153 4.187 4.340 -0.001 0.000 0.231 145 R C 2.327 178.630 176.300 0.006 0.000 1.119 145 R CA 1.334 57.421 56.100 -0.021 0.000 0.970 145 R CB 0.016 30.287 30.300 -0.049 0.000 0.864 145 R HN 0.131 nan 8.270 nan 0.000 0.440 146 Q N 0.184 120.001 119.800 0.029 0.000 2.079 146 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 146 Q C 2.050 178.081 176.000 0.053 0.000 0.974 146 Q CA 1.204 57.022 55.803 0.024 0.000 0.840 146 Q CB -0.008 28.737 28.738 0.011 0.000 0.898 146 Q HN 0.289 nan 8.270 nan 0.000 0.430 147 L N 0.979 122.267 121.223 0.108 0.000 2.017 147 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 147 L C 2.163 179.136 176.870 0.172 0.000 1.073 147 L CA 1.789 56.720 54.840 0.152 0.000 0.745 147 L CB -0.374 41.837 42.059 0.254 0.000 0.894 147 L HN 0.111 nan 8.230 nan 0.000 0.432 148 R N -0.752 119.841 120.500 0.156 0.000 2.120 148 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 148 R C 2.169 178.495 176.300 0.043 0.000 1.123 148 R CA 1.156 57.303 56.100 0.080 0.000 0.975 148 R CB -0.535 29.707 30.300 -0.097 0.000 0.866 148 R HN 0.519 nan 8.270 nan 0.000 0.446 149 A N 0.824 123.659 122.820 0.026 0.000 1.968 149 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 149 A C 1.906 179.503 177.584 0.023 0.000 1.169 149 A CA 0.972 53.017 52.037 0.013 0.000 0.638 149 A CB -0.085 18.915 19.000 0.000 0.000 0.812 149 A HN 0.170 nan 8.150 nan 0.000 0.446 150 R N -0.960 119.561 120.500 0.035 0.000 2.300 150 R HA 0.176 4.516 4.340 -0.001 0.000 0.199 150 R C -0.394 175.929 176.300 0.037 0.000 0.920 150 R CA -0.061 56.060 56.100 0.035 0.000 1.046 150 R CB 0.374 30.695 30.300 0.036 0.000 0.984 150 R HN 0.246 nan 8.270 nan 0.000 0.493 151 V N 2.827 122.769 119.914 0.048 0.000 2.370 151 V HA 0.018 4.138 4.120 -0.001 0.000 0.257 151 V C 0.772 176.887 176.094 0.034 0.000 1.064 151 V CA 0.394 62.719 62.300 0.042 0.000 0.975 151 V CB 0.957 32.824 31.823 0.073 0.000 1.067 151 V HN 0.125 nan 8.190 nan 0.000 0.485 152 K N 4.754 125.167 120.400 0.022 0.000 2.361 152 K HA 0.152 4.472 4.320 -0.001 0.000 0.196 152 K C 0.706 177.315 176.600 0.015 0.000 1.039 152 K CA 0.410 56.708 56.287 0.018 0.000 1.001 152 K CB 0.183 32.693 32.500 0.016 0.000 0.795 152 K HN 0.821 nan 8.250 nan 0.000 0.495 153 R N -1.927 118.581 120.500 0.012 0.000 2.739 153 R HA 0.345 4.685 4.340 -0.001 0.000 0.266 153 R C -1.638 174.665 176.300 0.005 0.000 1.044 153 R CA -0.704 55.401 56.100 0.009 0.000 0.885 153 R CB 0.838 31.139 30.300 0.003 0.000 1.260 153 R HN -0.231 nan 8.270 nan 0.000 0.477 154 V N 3.394 123.312 119.914 0.006 0.000 2.409 154 V HA 0.450 4.570 4.120 -0.001 0.000 0.290 154 V C -0.309 175.780 176.094 -0.008 0.000 1.017 154 V CA -0.600 61.700 62.300 0.000 0.000 0.841 154 V CB 1.311 33.143 31.823 0.015 0.000 1.003 154 V HN 0.531 nan 8.190 nan 0.000 0.426 155 L N 6.167 127.379 121.223 -0.018 0.000 2.333 155 L HA 0.656 4.996 4.340 -0.001 0.000 0.269 155 L C -2.527 174.324 176.870 -0.032 0.000 1.010 155 L CA -2.180 52.646 54.840 -0.023 0.000 0.818 155 L CB 2.506 44.552 42.059 -0.022 0.000 1.306 155 L HN 0.358 nan 8.230 nan 0.000 0.430 156 P HA 0.337 nan 4.420 nan 0.000 0.274 156 P C -1.059 176.225 177.300 -0.027 0.000 1.231 156 P CA -0.072 62.996 63.100 -0.053 0.000 0.790 156 P CB 1.091 32.745 31.700 -0.076 0.000 0.951 157 I N 1.166 121.737 120.570 0.001 0.000 2.752 157 I HA 0.408 4.577 4.170 -0.001 0.000 0.295 157 I C -1.787 174.404 176.117 0.122 0.000 1.219 157 I CA -0.655 60.661 61.300 0.027 0.000 1.030 157 I CB 2.456 40.450 38.000 -0.010 0.000 1.259 157 I HN 0.178 nan 8.210 nan 0.000 0.423 158 D N 5.656 126.108 120.400 0.086 0.000 2.476 158 D HA 0.206 4.845 4.640 -0.001 0.000 0.251 158 D C 0.607 176.881 176.300 -0.043 0.000 1.291 158 D CA -0.402 53.647 54.000 0.081 0.000 0.939 158 D CB 1.948 42.868 40.800 0.199 0.000 1.221 158 D HN 0.348 nan 8.370 nan 0.000 0.567 159 V N 2.390 122.199 119.914 -0.175 0.000 3.241 159 V HA -0.054 4.066 4.120 -0.001 0.000 0.269 159 V C 1.230 177.323 176.094 -0.001 0.000 1.151 159 V CA 1.104 63.320 62.300 -0.140 0.000 1.158 159 V CB -0.721 30.963 31.823 -0.231 0.000 0.764 159 V HN 0.505 nan 8.190 nan 0.000 0.508 160 H N -0.211 118.912 119.070 0.089 0.000 2.551 160 H HA 0.281 4.836 4.556 -0.001 0.000 0.266 160 H C 0.783 176.116 175.328 0.009 0.000 0.964 160 H CA 0.322 56.456 56.048 0.143 0.000 1.180 160 H CB 0.143 29.934 29.762 0.048 0.000 1.408 160 H HN 0.530 nan 8.280 nan 0.000 0.563 161 Q N 0.790 120.577 119.800 -0.022 0.000 2.259 161 Q HA 0.125 4.464 4.340 -0.001 0.000 0.246 161 Q C -1.618 174.032 176.000 -0.582 0.000 0.920 161 Q CA -2.053 53.628 55.803 -0.203 0.000 0.895 161 Q CB 0.853 29.543 28.738 -0.080 0.000 1.220 161 Q HN 0.101 nan 8.270 nan 0.000 0.439 162 P HA -0.124 nan 4.420 nan 0.000 0.220 162 P C -0.265 176.895 177.300 -0.234 0.000 1.148 162 P CA 1.369 64.151 63.100 -0.530 0.000 0.803 162 P CB 0.421 31.985 31.700 -0.227 0.000 0.782 163 Q N -1.037 118.667 119.800 -0.160 0.000 2.571 163 Q HA 0.198 4.537 4.340 -0.001 0.000 0.243 163 Q C -1.974 173.988 176.000 -0.064 0.000 1.055 163 Q CA -1.860 53.896 55.803 -0.078 0.000 0.815 163 Q CB 1.139 29.846 28.738 -0.052 0.000 1.151 163 Q HN 0.099 nan 8.270 nan 0.000 0.519 164 P HA -0.191 nan 4.420 nan 0.000 0.218 164 P C 0.623 177.913 177.300 -0.017 0.000 1.146 164 P CA 1.306 64.389 63.100 -0.029 0.000 0.813 164 P CB 0.328 32.020 31.700 -0.013 0.000 0.778 165 L N -3.228 117.983 121.223 -0.019 0.000 2.585 165 L HA 0.315 4.654 4.340 -0.001 0.000 0.226 165 L C 1.127 177.987 176.870 -0.017 0.000 1.113 165 L CA 0.140 54.970 54.840 -0.017 0.000 0.876 165 L CB -0.647 41.402 42.059 -0.017 0.000 1.072 165 L HN 0.089 nan 8.230 nan 0.000 0.468 166 G N 0.284 109.072 108.800 -0.019 0.000 2.710 166 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.668 166 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.668 166 G C -0.471 174.418 174.900 -0.018 0.000 1.320 166 G CA -0.538 44.551 45.100 -0.018 0.000 0.860 166 G HN 0.299 nan 8.290 nan 0.000 0.538 167 A N -0.367 122.443 122.820 -0.016 0.000 2.363 167 A HA 0.798 5.118 4.320 -0.001 0.000 0.270 167 A C 1.735 179.312 177.584 -0.011 0.000 1.121 167 A CA 1.363 53.391 52.037 -0.014 0.000 0.800 167 A CB 0.398 19.390 19.000 -0.013 0.000 1.052 167 A HN 2.881 nan 8.150 nan 0.000 0.493 168 G N 1.988 110.783 108.800 -0.010 0.000 2.366 168 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.299 168 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.299 168 G C 0.478 175.373 174.900 -0.008 0.000 1.020 168 G CA 0.762 45.857 45.100 -0.007 0.000 1.026 168 G HN 2.044 nan 8.290 nan 0.000 0.512 169 S N -0.659 115.036 115.700 -0.009 0.000 2.632 169 S HA 0.662 5.132 4.470 -0.001 0.000 0.267 169 S C -0.121 174.474 174.600 -0.007 0.000 1.276 169 S CA -0.488 57.707 58.200 -0.009 0.000 0.998 169 S CB 1.740 64.933 63.200 -0.012 0.000 0.953 169 S HN 0.031 nan 8.310 nan 0.000 0.547 170 P HA 0.046 nan 4.420 nan 0.000 0.214 170 P C 0.469 177.767 177.300 -0.003 0.000 1.163 170 P CA 1.494 64.591 63.100 -0.004 0.000 0.889 170 P CB -0.628 31.069 31.700 -0.005 0.000 0.790 171 A N 0.890 123.707 122.820 -0.005 0.000 2.598 171 A HA 0.075 4.395 4.320 -0.001 0.000 0.239 171 A C -1.978 175.607 177.584 0.000 0.000 1.032 171 A CA -0.430 51.604 52.037 -0.005 0.000 0.760 171 A CB -1.347 17.647 19.000 -0.011 0.000 0.946 171 A HN 0.138 nan 8.150 nan 0.000 0.512 172 P HA 0.327 nan 4.420 nan 0.000 0.266 172 P C -0.792 176.515 177.300 0.011 0.000 1.215 172 P CA 0.454 63.561 63.100 0.011 0.000 0.763 172 P CB 0.362 32.075 31.700 0.021 0.000 0.806 173 L N 5.268 126.497 121.223 0.009 0.000 2.370 173 L HA 0.587 4.926 4.340 -0.001 0.000 0.266 173 L C -1.700 175.177 176.870 0.011 0.000 1.002 173 L CA -1.996 52.849 54.840 0.008 0.000 0.818 173 L CB 1.890 43.951 42.059 0.002 0.000 1.325 173 L HN 0.295 nan 8.230 nan 0.000 0.418 174 P HA 0.411 nan 4.420 nan 0.000 0.279 174 P C -0.929 176.386 177.300 0.025 0.000 1.252 174 P CA -0.465 62.642 63.100 0.013 0.000 0.811 174 P CB 1.475 33.181 31.700 0.009 0.000 1.035 175 A N 1.230 124.064 122.820 0.023 0.000 2.304 175 A HA 0.189 4.508 4.320 -0.001 0.000 0.271 175 A C 0.979 178.601 177.584 0.064 0.000 1.091 175 A CA -0.406 51.651 52.037 0.033 0.000 0.812 175 A CB 0.042 19.042 19.000 -0.000 0.000 1.056 175 A HN 0.587 nan 8.150 nan 0.000 0.489 176 D N -0.049 120.419 120.400 0.113 0.000 2.277 176 D HA 0.278 4.917 4.640 -0.001 0.000 0.208 176 D C 0.551 176.974 176.300 0.205 0.000 0.962 176 D CA 1.758 55.878 54.000 0.200 0.000 0.865 176 D CB 0.231 41.241 40.800 0.349 0.000 0.939 176 D HN 0.702 nan 8.370 nan 0.000 0.510 177 A N 0.053 122.908 122.820 0.058 0.000 2.604 177 A HA 0.634 4.953 4.320 -0.001 0.000 0.295 177 A C -1.611 175.916 177.584 -0.095 0.000 1.067 177 A CA -0.618 51.420 52.037 0.002 0.000 0.683 177 A CB 1.162 20.101 19.000 -0.102 0.000 1.281 177 A HN 0.034 nan 8.150 nan 0.000 0.407 178 L N 1.380 122.581 121.223 -0.037 0.000 2.365 178 L HA 0.699 5.038 4.340 -0.001 0.000 0.273 178 L C -0.891 175.932 176.870 -0.078 0.000 1.000 178 L CA -1.083 53.719 54.840 -0.063 0.000 0.819 178 L CB 2.013 44.060 42.059 -0.020 0.000 1.284 178 L HN 0.478 nan 8.230 nan 0.000 0.418 179 V N 1.429 121.281 119.914 -0.105 0.000 2.628 179 V HA 0.562 4.682 4.120 -0.001 0.000 0.306 179 V C -0.230 175.796 176.094 -0.114 0.000 1.045 179 V CA -0.407 61.831 62.300 -0.104 0.000 0.905 179 V CB 1.919 33.679 31.823 -0.106 0.000 0.997 179 V HN 0.768 nan 8.190 nan 0.000 0.436 180 S N 3.128 118.755 115.700 -0.122 0.000 2.609 180 S HA 0.699 5.169 4.470 -0.001 0.000 0.250 180 S C -0.638 173.875 174.600 -0.146 0.000 1.112 180 S CA -0.070 58.059 58.200 -0.117 0.000 1.102 180 S CB 0.794 63.935 63.200 -0.099 0.000 1.124 180 S HN 1.168 nan 8.310 nan 0.000 0.460 181 A N 3.349 126.090 122.820 -0.131 0.000 2.271 181 A HA 0.771 5.090 4.320 -0.001 0.000 0.317 181 A C 0.019 177.596 177.584 -0.012 0.000 1.245 181 A CA -0.533 51.392 52.037 -0.188 0.000 0.857 181 A CB -0.475 18.499 19.000 -0.043 0.000 1.175 181 A HN 1.329 nan 8.150 nan 0.000 0.512 182 F N 0.586 120.549 119.950 0.022 0.000 2.969 182 F HA -0.282 4.245 4.527 -0.001 0.000 0.273 182 F C 1.287 177.101 175.800 0.023 0.000 0.986 182 F CA 0.751 58.767 58.000 0.026 0.000 0.926 182 F CB -1.660 37.384 39.000 0.074 0.000 0.887 182 F HN 0.707 nan 8.300 nan 0.000 0.816 183 C N -0.559 118.807 119.300 0.109 0.000 2.756 183 C HA 0.236 4.695 4.460 -0.001 0.000 0.318 183 C C 2.487 177.520 174.990 0.071 0.000 1.888 183 C CA 0.694 59.740 59.018 0.047 0.000 2.168 183 C CB -0.949 26.772 27.740 -0.032 0.000 1.758 183 C HN 0.557 nan 8.230 nan 0.000 0.722 184 L N 1.594 122.870 121.223 0.088 0.000 1.971 184 L HA -0.205 4.134 4.340 -0.001 0.000 0.215 184 L C 2.827 179.907 176.870 0.350 0.000 1.072 184 L CA 2.298 57.215 54.840 0.127 0.000 0.758 184 L CB -1.067 41.011 42.059 0.032 0.000 0.889 184 L HN 0.569 nan 8.230 nan 0.000 0.433 185 Q N 0.454 120.540 119.800 0.477 0.000 2.297 185 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 185 Q C 1.963 178.131 176.000 0.281 0.000 0.962 185 Q CA 1.468 57.497 55.803 0.377 0.000 0.879 185 Q CB 0.086 28.950 28.738 0.210 0.000 0.947 185 Q HN 0.494 nan 8.270 nan 0.000 0.462 186 A N 0.524 123.506 122.820 0.271 0.000 2.167 186 A HA 0.017 4.337 4.320 -0.001 0.000 0.214 186 A C 1.660 179.475 177.584 0.386 0.000 1.151 186 A CA 1.133 53.363 52.037 0.322 0.000 0.735 186 A CB 0.005 19.171 19.000 0.277 0.000 0.802 186 A HN 0.335 nan 8.150 nan 0.000 0.467 187 V N -4.348 115.730 119.914 0.272 0.000 3.346 187 V HA 0.368 4.488 4.120 -0.001 0.000 0.309 187 V C 0.105 176.398 176.094 0.330 0.000 1.457 187 V CA 0.013 62.462 62.300 0.250 0.000 1.069 187 V CB -0.076 31.721 31.823 -0.044 0.000 0.944 187 V HN 0.130 nan 8.190 nan 0.000 0.449 188 S N 2.599 118.488 115.700 0.314 0.000 2.437 188 S HA 0.586 5.056 4.470 -0.001 0.000 0.305 188 S C -1.939 172.782 174.600 0.201 0.000 1.109 188 S CA -0.686 57.697 58.200 0.304 0.000 1.099 188 S CB 1.942 65.357 63.200 0.358 0.000 1.004 188 S HN 0.279 nan 8.310 nan 0.000 0.475 189 P HA 0.035 nan 4.420 nan 0.000 0.222 189 P C -0.303 177.048 177.300 0.085 0.000 1.153 189 P CA 0.958 64.114 63.100 0.093 0.000 0.798 189 P CB 0.028 31.755 31.700 0.045 0.000 0.796 190 D N -3.535 116.918 120.400 0.089 0.000 2.626 190 D HA 0.134 4.773 4.640 -0.001 0.000 0.278 190 D C 0.454 176.818 176.300 0.106 0.000 1.211 190 D CA -0.837 53.209 54.000 0.076 0.000 0.903 190 D CB -0.005 40.825 40.800 0.051 0.000 1.408 190 D HN -0.294 nan 8.370 nan 0.000 0.454 191 L N 0.697 121.966 121.223 0.076 0.000 2.083 191 L HA 0.067 4.407 4.340 -0.001 0.000 0.209 191 L C 2.102 179.066 176.870 0.157 0.000 1.083 191 L CA 2.482 57.383 54.840 0.101 0.000 0.752 191 L CB -1.066 41.014 42.059 0.035 0.000 0.899 191 L HN 0.678 nan 8.230 nan 0.000 0.433 192 A N -1.829 121.049 122.820 0.097 0.000 1.933 192 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 192 A C 2.533 180.162 177.584 0.076 0.000 1.175 192 A CA 1.880 53.961 52.037 0.073 0.000 0.628 192 A CB -1.000 18.026 19.000 0.043 0.000 0.814 192 A HN 0.514 nan 8.150 nan 0.000 0.444 193 S N -1.542 114.215 115.700 0.095 0.000 2.368 193 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 193 S C 1.762 176.451 174.600 0.149 0.000 1.029 193 S CA 1.409 59.667 58.200 0.097 0.000 0.988 193 S CB -0.537 62.708 63.200 0.074 0.000 0.838 193 S HN 0.605 nan 8.310 nan 0.000 0.462 194 F N 2.419 122.401 119.950 0.053 0.000 2.120 194 F HA -0.159 4.368 4.527 -0.001 0.000 0.300 194 F C 2.402 178.199 175.800 -0.005 0.000 1.095 194 F CA 2.346 60.371 58.000 0.043 0.000 1.249 194 F CB -0.788 38.235 39.000 0.039 0.000 0.995 194 F HN 0.292 nan 8.300 nan 0.000 0.480 195 Q N 0.768 120.586 119.800 0.030 0.000 2.050 195 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 195 Q C 2.351 178.222 176.000 -0.215 0.000 0.980 195 Q CA 2.033 57.777 55.803 -0.098 0.000 0.840 195 Q CB -0.356 28.399 28.738 0.029 0.000 0.898 195 Q HN 0.420 nan 8.270 nan 0.000 0.424 196 R N -0.401 119.986 120.500 -0.188 0.000 2.081 196 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 196 R C 2.283 178.150 176.300 -0.721 0.000 1.131 196 R CA 1.124 56.997 56.100 -0.378 0.000 0.960 196 R CB -0.538 29.634 30.300 -0.213 0.000 0.856 196 R HN 0.374 nan 8.270 nan 0.000 0.436 197 A N 1.335 123.930 122.820 -0.375 0.000 1.902 197 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 197 A C 2.079 179.479 177.584 -0.307 0.000 1.181 197 A CA 1.112 52.988 52.037 -0.268 0.000 0.623 197 A CB -0.481 18.431 19.000 -0.146 0.000 0.818 197 A HN 0.236 nan 8.150 nan 0.000 0.443 198 L N 0.234 121.215 121.223 -0.403 0.000 2.046 198 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 198 L C 1.578 178.352 176.870 -0.159 0.000 1.077 198 L CA 2.551 57.199 54.840 -0.320 0.000 0.747 198 L CB -0.815 40.983 42.059 -0.434 0.000 0.896 198 L HN 0.338 nan 8.230 nan 0.000 0.432 199 D N -1.186 119.088 120.400 -0.211 0.000 2.149 199 D HA -0.195 4.444 4.640 -0.001 0.000 0.198 199 D C 2.020 178.303 176.300 -0.029 0.000 0.990 199 D CA 1.760 55.687 54.000 -0.122 0.000 0.839 199 D CB -0.225 40.479 40.800 -0.159 0.000 0.948 199 D HN 0.606 nan 8.370 nan 0.000 0.460 200 H N 0.313 119.363 119.070 -0.034 0.000 2.326 200 H HA -0.018 4.537 4.556 -0.001 0.000 0.301 200 H C 2.383 177.692 175.328 -0.031 0.000 1.081 200 H CA 1.057 57.087 56.048 -0.029 0.000 1.334 200 H CB -0.069 29.675 29.762 -0.029 0.000 1.385 200 H HN 0.213 nan 8.280 nan 0.000 0.504 201 I N -0.867 119.749 120.570 0.076 0.000 2.493 201 I HA -0.127 4.043 4.170 -0.001 0.000 0.254 201 I C 1.626 177.770 176.117 0.044 0.000 1.160 201 I CA 1.309 62.628 61.300 0.031 0.000 1.445 201 I CB -0.347 37.644 38.000 -0.015 0.000 1.086 201 I HN 0.036 nan 8.210 nan 0.000 0.433 202 T N 1.221 115.812 114.554 0.062 0.000 2.962 202 T HA -0.129 4.221 4.350 -0.001 0.000 0.270 202 T C 1.925 176.630 174.700 0.008 0.000 1.088 202 T CA 1.998 64.140 62.100 0.069 0.000 1.127 202 T CB -0.590 68.310 68.868 0.054 0.000 0.883 202 T HN 0.718 nan 8.240 nan 0.000 0.493 203 T N 0.492 115.057 114.554 0.017 0.000 3.072 203 T HA 0.110 4.460 4.350 -0.001 0.000 0.266 203 T C 1.711 176.412 174.700 0.002 0.000 1.127 203 T CA 0.519 62.622 62.100 0.004 0.000 1.107 203 T CB -0.545 68.334 68.868 0.018 0.000 0.910 203 T HN 0.357 nan 8.240 nan 0.000 0.513 204 L N -0.499 120.730 121.223 0.010 0.000 2.509 204 L HA 0.415 4.754 4.340 -0.001 0.000 0.222 204 L C 0.632 177.507 176.870 0.008 0.000 1.123 204 L CA -0.223 54.621 54.840 0.005 0.000 0.856 204 L CB -0.098 41.962 42.059 0.003 0.000 0.985 204 L HN 0.264 nan 8.230 nan 0.000 0.456 205 L N 1.337 122.566 121.223 0.012 0.000 2.295 205 L HA 0.339 4.678 4.340 -0.001 0.000 0.285 205 L C 0.532 177.398 176.870 -0.006 0.000 1.035 205 L CA -0.479 54.371 54.840 0.018 0.000 0.806 205 L CB 1.067 43.157 42.059 0.051 0.000 1.214 205 L HN 0.162 nan 8.230 nan 0.000 0.426 206 R N 4.493 124.997 120.500 0.007 0.000 2.694 206 R HA 0.428 4.768 4.340 -0.001 0.000 0.268 206 R C -2.398 173.882 176.300 -0.033 0.000 1.061 206 R CA -1.341 54.756 56.100 -0.005 0.000 1.133 206 R CB -0.598 29.712 30.300 0.018 0.000 1.020 206 R HN 0.424 nan 8.270 nan 0.000 0.475 207 P HA 0.049 nan 4.420 nan 0.000 0.267 207 P C 0.383 177.644 177.300 -0.064 0.000 1.205 207 P CA 1.131 64.187 63.100 -0.074 0.000 0.765 207 P CB 0.951 32.614 31.700 -0.061 0.000 0.828 208 G N 1.863 110.603 108.800 -0.100 0.000 2.176 208 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.253 208 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.253 208 G C 0.626 175.420 174.900 -0.175 0.000 0.979 208 G CA -0.155 44.878 45.100 -0.112 0.000 0.641 208 G HN 0.881 nan 8.290 nan 0.000 0.530 209 G N -0.787 107.946 108.800 -0.112 0.000 2.599 209 G HA2 0.540 4.500 3.960 -0.001 0.000 0.264 209 G HA3 0.540 4.500 3.960 -0.001 0.000 0.264 209 G C -0.418 174.398 174.900 -0.140 0.000 1.200 209 G CA -0.364 44.710 45.100 -0.044 0.000 0.896 209 G HN 0.443 nan 8.290 nan 0.000 0.536 210 H N -0.593 118.601 119.070 0.207 0.000 2.495 210 H HA 0.382 4.937 4.556 -0.001 0.000 0.348 210 H C -0.969 174.465 175.328 0.176 0.000 1.113 210 H CA -0.542 55.660 56.048 0.257 0.000 1.195 210 H CB 2.335 32.295 29.762 0.329 0.000 1.521 210 H HN 0.290 nan 8.280 nan 0.000 0.509 211 L N 4.024 125.405 121.223 0.263 0.000 2.313 211 L HA 0.346 4.686 4.340 -0.001 0.000 0.283 211 L C -1.252 175.609 176.870 -0.015 0.000 1.013 211 L CA -0.451 54.424 54.840 0.058 0.000 0.816 211 L CB 0.872 42.857 42.059 -0.123 0.000 1.236 211 L HN 0.466 nan 8.230 nan 0.000 0.419 212 L N 6.424 127.590 121.223 -0.096 0.000 2.276 212 L HA 0.452 4.791 4.340 -0.001 0.000 0.286 212 L C -0.996 175.730 176.870 -0.240 0.000 1.024 212 L CA -0.665 54.039 54.840 -0.227 0.000 0.826 212 L CB 1.487 43.433 42.059 -0.189 0.000 1.211 212 L HN 0.499 nan 8.230 nan 0.000 0.422 213 L N 5.670 126.702 121.223 -0.319 0.000 2.325 213 L HA 0.609 4.949 4.340 -0.001 0.000 0.281 213 L C -0.520 176.208 176.870 -0.237 0.000 1.004 213 L CA -0.043 54.689 54.840 -0.180 0.000 0.823 213 L CB 1.466 43.508 42.059 -0.028 0.000 1.236 213 L HN 0.362 nan 8.230 nan 0.000 0.415 214 I N 4.268 124.622 120.570 -0.360 0.000 2.474 214 I HA 0.851 5.020 4.170 -0.001 0.000 0.294 214 I C 0.372 175.797 176.117 -1.152 0.000 1.005 214 I CA -0.546 60.358 61.300 -0.661 0.000 1.113 214 I CB 1.951 39.674 38.000 -0.462 0.000 1.289 214 I HN 0.717 nan 8.210 nan 0.000 0.436 215 G N 3.091 110.889 108.800 -1.670 0.000 2.608 215 G HA2 0.674 4.633 3.960 -0.001 0.000 0.291 215 G HA3 0.674 4.633 3.960 -0.001 0.000 0.291 215 G C -1.767 172.870 174.900 -0.439 0.000 1.425 215 G CA -0.616 43.823 45.100 -1.101 0.000 0.787 215 G HN 0.755 nan 8.290 nan 0.000 0.484 216 A N -0.396 122.522 122.820 0.163 0.000 2.354 216 A HA 0.760 5.080 4.320 -0.001 0.000 0.269 216 A C -0.222 177.513 177.584 0.251 0.000 1.109 216 A CA -0.262 51.916 52.037 0.235 0.000 0.800 216 A CB 0.442 19.546 19.000 0.174 0.000 1.045 216 A HN 0.664 nan 8.150 nan 0.000 0.489 217 L N 1.790 123.128 121.223 0.192 0.000 2.307 217 L HA 0.380 4.719 4.340 -0.001 0.000 0.284 217 L C -0.084 176.817 176.870 0.051 0.000 1.023 217 L CA -0.517 54.412 54.840 0.149 0.000 0.810 217 L CB 1.254 43.401 42.059 0.147 0.000 1.231 217 L HN 0.828 nan 8.230 nan 0.000 0.423 218 E N 1.443 121.657 120.200 0.023 0.000 2.228 218 E HA -0.250 4.099 4.350 -0.001 0.000 0.213 218 E C -0.286 176.304 176.600 -0.017 0.000 1.282 218 E CA 0.807 57.205 56.400 -0.003 0.000 0.707 218 E CB -1.049 28.644 29.700 -0.012 0.000 1.150 218 E HN 0.701 nan 8.360 nan 0.000 0.362 219 E N 0.021 120.217 120.200 -0.006 0.000 2.183 219 E HA 0.419 4.769 4.350 -0.001 0.000 0.271 219 E C 0.528 177.134 176.600 0.011 0.000 0.919 219 E CA 0.179 56.553 56.400 -0.043 0.000 0.781 219 E CB 0.981 30.655 29.700 -0.042 0.000 1.140 219 E HN 0.079 nan 8.360 nan 0.000 0.402 220 S N 4.049 119.750 115.700 0.001 0.000 2.578 220 S HA 0.224 4.694 4.470 -0.001 0.000 0.228 220 S C -0.144 174.626 174.600 0.282 0.000 1.022 220 S CA -0.761 57.520 58.200 0.136 0.000 0.967 220 S CB 0.068 63.371 63.200 0.172 0.000 0.914 220 S HN 0.605 nan 8.310 nan 0.000 0.515 221 W N 0.403 121.779 121.300 0.126 0.000 3.419 221 W HA 0.625 5.285 4.660 -0.001 0.000 0.298 221 W C -2.257 174.391 176.519 0.216 0.000 1.260 221 W CA -1.578 55.845 57.345 0.129 0.000 1.199 221 W CB 0.076 29.564 29.460 0.046 0.000 1.349 221 W HN 0.147 nan 8.180 nan 0.000 0.557 222 Y N 0.797 121.303 120.300 0.343 0.000 2.597 222 Y HA 0.792 5.342 4.550 -0.001 0.000 0.340 222 Y C -1.699 174.415 175.900 0.357 0.000 1.097 222 Y CA -1.792 56.449 58.100 0.235 0.000 1.037 222 Y CB 1.508 40.014 38.460 0.077 0.000 1.305 222 Y HN 0.369 nan 8.280 nan 0.000 0.463 223 L N 3.093 124.482 121.223 0.276 0.000 2.309 223 L HA 0.783 5.123 4.340 -0.001 0.000 0.282 223 L C 0.107 177.007 176.870 0.050 0.000 1.036 223 L CA -0.969 53.927 54.840 0.094 0.000 0.806 223 L CB 1.925 44.083 42.059 0.164 0.000 1.220 223 L HN 0.970 nan 8.230 nan 0.000 0.429 224 A N 2.374 125.134 122.820 -0.101 0.000 2.812 224 A HA 0.668 4.988 4.320 -0.001 0.000 0.294 224 A C 0.660 178.120 177.584 -0.206 0.000 1.014 224 A CA 0.222 52.157 52.037 -0.170 0.000 1.024 224 A CB 0.043 18.777 19.000 -0.444 0.000 1.162 224 A HN 1.019 nan 8.150 nan 0.000 0.511 225 G N 0.098 108.838 108.800 -0.101 0.000 3.138 225 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.247 225 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.247 225 G C -0.146 174.714 174.900 -0.067 0.000 1.642 225 G CA -0.064 44.989 45.100 -0.079 0.000 1.087 225 G HN 0.527 nan 8.290 nan 0.000 0.558 226 E N 1.875 122.036 120.200 -0.065 0.000 2.338 226 E HA 0.497 4.846 4.350 -0.001 0.000 0.272 226 E C 0.783 177.342 176.600 -0.070 0.000 1.029 226 E CA 0.712 57.079 56.400 -0.054 0.000 0.872 226 E CB 1.326 31.005 29.700 -0.034 0.000 1.015 226 E HN 1.944 nan 8.360 nan 0.000 0.417 227 A N 3.684 126.460 122.820 -0.074 0.000 5.218 227 A HA -0.205 4.114 4.320 -0.001 0.000 0.253 227 A C -0.017 177.496 177.584 -0.119 0.000 2.303 227 A CA 0.654 52.636 52.037 -0.091 0.000 0.713 227 A CB -0.487 18.464 19.000 -0.081 0.000 1.004 227 A HN 0.649 nan 8.150 nan 0.000 0.325 228 R N -1.867 118.554 120.500 -0.131 0.000 4.887 228 R HA 0.432 4.772 4.340 -0.001 0.000 0.269 228 R C -2.227 173.999 176.300 -0.123 0.000 0.993 228 R CA -0.544 55.478 56.100 -0.131 0.000 1.421 228 R CB 0.028 30.207 30.300 -0.203 0.000 1.236 228 R HN 0.889 nan 8.270 nan 0.000 0.603 229 L N 2.808 123.923 121.223 -0.180 0.000 2.305 229 L HA 0.403 4.742 4.340 -0.001 0.000 0.281 229 L C 0.460 177.352 176.870 0.037 0.000 1.085 229 L CA 0.169 54.883 54.840 -0.210 0.000 0.813 229 L CB 1.770 43.489 42.059 -0.568 0.000 1.157 229 L HN 0.471 nan 8.230 nan 0.000 0.436 230 T N 3.587 118.179 114.554 0.064 0.000 2.738 230 T HA 0.532 4.882 4.350 -0.001 0.000 0.298 230 T C -0.121 174.687 174.700 0.178 0.000 0.962 230 T CA -0.449 61.738 62.100 0.146 0.000 0.972 230 T CB 0.650 69.574 68.868 0.093 0.000 0.928 230 T HN 0.435 nan 8.240 nan 0.000 0.474 231 V N 2.080 122.129 119.914 0.226 0.000 2.919 231 V HA 0.766 4.886 4.120 -0.001 0.000 0.316 231 V C 0.241 176.429 176.094 0.155 0.000 1.077 231 V CA -1.091 61.341 62.300 0.220 0.000 0.977 231 V CB 1.761 33.753 31.823 0.281 0.000 1.039 231 V HN 0.520 nan 8.190 nan 0.000 0.441 232 V N 4.758 124.750 119.914 0.129 0.000 2.470 232 V HA 0.434 4.554 4.120 -0.001 0.000 0.276 232 V C -2.061 174.056 176.094 0.038 0.000 1.040 232 V CA -1.517 60.827 62.300 0.074 0.000 1.008 232 V CB 1.099 32.955 31.823 0.055 0.000 0.990 232 V HN 1.019 nan 8.190 nan 0.000 0.477 233 P HA 0.235 nan 4.420 nan 0.000 0.276 233 P C -0.632 176.641 177.300 -0.045 0.000 1.253 233 P CA 0.184 63.286 63.100 0.002 0.000 0.766 233 P CB 1.158 32.865 31.700 0.012 0.000 0.845 234 V N 1.228 121.096 119.914 -0.076 0.000 3.103 234 V HA 0.860 4.980 4.120 -0.001 0.000 0.318 234 V C 0.139 176.167 176.094 -0.108 0.000 1.114 234 V CA -0.969 61.241 62.300 -0.151 0.000 1.020 234 V CB 1.630 33.253 31.823 -0.334 0.000 1.085 234 V HN 0.637 nan 8.190 nan 0.000 0.446 235 S N -0.376 115.240 115.700 -0.139 0.000 2.726 235 S HA 0.485 4.954 4.470 -0.001 0.000 0.308 235 S C 0.755 175.256 174.600 -0.165 0.000 1.115 235 S CA 0.125 58.263 58.200 -0.104 0.000 0.965 235 S CB 1.728 64.884 63.200 -0.074 0.000 1.145 235 S HN 0.987 nan 8.310 nan 0.000 0.532 236 E N 0.575 120.706 120.200 -0.115 0.000 2.077 236 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 236 E C 1.599 178.112 176.600 -0.144 0.000 0.989 236 E CA 1.512 57.827 56.400 -0.142 0.000 0.800 236 E CB -0.232 29.443 29.700 -0.042 0.000 0.746 236 E HN 0.787 nan 8.360 nan 0.000 0.452 237 E N 0.382 120.525 120.200 -0.095 0.000 2.049 237 E HA -0.245 4.105 4.350 -0.001 0.000 0.198 237 E C 2.106 178.651 176.600 -0.091 0.000 1.007 237 E CA 1.723 58.078 56.400 -0.076 0.000 0.809 237 E CB -0.083 29.586 29.700 -0.052 0.000 0.749 237 E HN 0.357 nan 8.360 nan 0.000 0.450 238 E N 0.169 120.301 120.200 -0.112 0.000 2.085 238 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 238 E C 2.205 178.729 176.600 -0.126 0.000 0.994 238 E CA 1.198 57.530 56.400 -0.113 0.000 0.801 238 E CB -0.001 29.611 29.700 -0.146 0.000 0.743 238 E HN 0.082 nan 8.360 nan 0.000 0.453 239 V N 1.129 120.900 119.914 -0.239 0.000 2.358 239 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 239 V C 2.435 178.442 176.094 -0.144 0.000 1.047 239 V CA 1.833 63.972 62.300 -0.269 0.000 1.035 239 V CB -0.484 30.917 31.823 -0.703 0.000 0.658 239 V HN 0.212 nan 8.190 nan 0.000 0.452 240 R N 0.290 120.704 120.500 -0.142 0.000 2.073 240 R HA -0.225 4.114 4.340 -0.001 0.000 0.234 240 R C 2.450 178.726 176.300 -0.040 0.000 1.134 240 R CA 2.076 58.125 56.100 -0.085 0.000 0.952 240 R CB -0.339 29.920 30.300 -0.069 0.000 0.850 240 R HN 0.747 nan 8.270 nan 0.000 0.433 241 E N 0.005 120.186 120.200 -0.031 0.000 2.153 241 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 241 E C 1.659 178.271 176.600 0.021 0.000 0.988 241 E CA 1.245 57.641 56.400 -0.006 0.000 0.811 241 E CB -0.113 29.581 29.700 -0.009 0.000 0.746 241 E HN 0.435 nan 8.360 nan 0.000 0.466 242 A N 1.392 124.240 122.820 0.047 0.000 1.898 242 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 242 A C 2.275 179.891 177.584 0.053 0.000 1.181 242 A CA 1.007 53.096 52.037 0.088 0.000 0.620 242 A CB -0.567 18.585 19.000 0.254 0.000 0.819 242 A HN 0.307 nan 8.150 nan 0.000 0.442 243 L N -0.647 120.591 121.223 0.026 0.000 2.046 243 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 243 L C 2.532 179.489 176.870 0.146 0.000 1.077 243 L CA 1.048 55.907 54.840 0.032 0.000 0.747 243 L CB -0.525 41.481 42.059 -0.088 0.000 0.896 243 L HN 0.236 nan 8.230 nan 0.000 0.432 244 V N -0.328 119.626 119.914 0.067 0.000 2.343 244 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 244 V C 2.653 178.772 176.094 0.041 0.000 1.051 244 V CA 1.728 64.058 62.300 0.051 0.000 1.036 244 V CB -0.538 31.294 31.823 0.015 0.000 0.654 244 V HN 0.366 nan 8.190 nan 0.000 0.451 245 R N 0.269 120.791 120.500 0.037 0.000 2.127 245 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 245 R C 2.242 178.552 176.300 0.017 0.000 1.134 245 R CA 1.696 57.809 56.100 0.020 0.000 0.975 245 R CB -0.368 29.944 30.300 0.020 0.000 0.865 245 R HN 0.476 nan 8.270 nan 0.000 0.447 246 S N -1.349 114.387 115.700 0.059 0.000 2.603 246 S HA 0.185 4.655 4.470 -0.001 0.000 0.220 246 S C 0.734 175.287 174.600 -0.079 0.000 0.967 246 S CA 0.640 58.865 58.200 0.042 0.000 0.920 246 S CB 0.964 64.270 63.200 0.176 0.000 0.773 246 S HN 0.652 nan 8.310 nan 0.000 0.529 247 G N 0.693 109.453 108.800 -0.065 0.000 2.167 247 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.194 247 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.194 247 G C -0.381 174.353 174.900 -0.276 0.000 1.027 247 G CA -0.574 44.425 45.100 -0.168 0.000 0.717 247 G HN 0.436 nan 8.290 nan 0.000 0.501 248 Y N -0.315 119.948 120.300 -0.063 0.000 2.457 248 Y HA 0.647 5.196 4.550 -0.001 0.000 0.333 248 Y C 0.681 176.531 175.900 -0.083 0.000 1.119 248 Y CA -0.809 57.246 58.100 -0.075 0.000 1.143 248 Y CB 1.483 39.900 38.460 -0.071 0.000 1.230 248 Y HN 0.101 nan 8.280 nan 0.000 0.469 249 K N 1.619 122.059 120.400 0.067 0.000 2.211 249 K HA 0.511 4.831 4.320 -0.001 0.000 0.275 249 K C -1.447 175.122 176.600 -0.052 0.000 1.024 249 K CA -0.524 55.753 56.287 -0.017 0.000 0.887 249 K CB 0.802 33.261 32.500 -0.068 0.000 1.084 249 K HN 0.496 nan 8.250 nan 0.000 0.463 250 V N 6.663 126.535 119.914 -0.071 0.000 2.405 250 V HA 0.127 4.246 4.120 -0.001 0.000 0.264 250 V C 1.189 177.173 176.094 -0.184 0.000 1.048 250 V CA -0.332 61.901 62.300 -0.112 0.000 0.966 250 V CB 0.834 32.614 31.823 -0.072 0.000 1.015 250 V HN 0.797 nan 8.190 nan 0.000 0.477 251 R N 2.270 122.568 120.500 -0.336 0.000 2.140 251 R HA 0.200 4.540 4.340 -0.001 0.000 0.213 251 R C 0.044 176.189 176.300 -0.258 0.000 1.059 251 R CA 0.410 56.204 56.100 -0.510 0.000 1.000 251 R CB 0.184 29.691 30.300 -1.322 0.000 0.910 251 R HN 0.747 nan 8.270 nan 0.000 0.455 252 D N -0.735 119.617 120.400 -0.080 0.000 2.886 252 D HA 0.296 4.935 4.640 -0.001 0.000 0.216 252 D C -1.994 174.389 176.300 0.140 0.000 1.256 252 D CA -0.533 53.543 54.000 0.128 0.000 0.844 252 D CB 1.382 42.410 40.800 0.380 0.000 1.669 252 D HN -0.182 nan 8.370 nan 0.000 0.513 253 L N 3.488 124.809 121.223 0.164 0.000 2.568 253 L HA 0.507 4.846 4.340 -0.001 0.000 0.262 253 L C -1.242 175.786 176.870 0.263 0.000 0.980 253 L CA -0.186 54.764 54.840 0.184 0.000 0.882 253 L CB 1.047 43.154 42.059 0.080 0.000 1.198 253 L HN 0.439 nan 8.230 nan 0.000 0.425 254 R N 2.348 123.097 120.500 0.414 0.000 2.668 254 R HA 0.833 5.172 4.340 -0.001 0.000 0.279 254 R C -0.661 175.980 176.300 0.567 0.000 0.976 254 R CA -0.838 55.548 56.100 0.476 0.000 0.978 254 R CB 1.854 32.485 30.300 0.552 0.000 1.133 254 R HN 0.454 nan 8.270 nan 0.000 0.484 255 T N 1.736 116.545 114.554 0.425 0.000 2.824 255 T HA 0.232 4.582 4.350 -0.001 0.000 0.282 255 T C -1.556 173.172 174.700 0.047 0.000 0.993 255 T CA -0.517 61.736 62.100 0.254 0.000 0.967 255 T CB 0.719 69.668 68.868 0.136 0.000 0.960 255 T HN 0.407 nan 8.240 nan 0.000 0.441 256 Y N 4.249 124.266 120.300 -0.471 0.000 2.328 256 Y HA 0.591 5.141 4.550 -0.001 0.000 0.337 256 Y C -0.599 175.050 175.900 -0.419 0.000 0.966 256 Y CA -1.231 56.376 58.100 -0.821 0.000 1.136 256 Y CB 0.520 37.864 38.460 -1.861 0.000 1.170 256 Y HN 0.562 nan 8.280 nan 0.000 0.470 257 I N 7.979 128.078 120.570 -0.784 0.000 2.337 257 I HA 0.100 4.270 4.170 -0.001 0.000 0.291 257 I C -0.006 175.644 176.117 -0.779 0.000 1.046 257 I CA -0.543 60.417 61.300 -0.567 0.000 1.324 257 I CB 0.936 38.719 38.000 -0.361 0.000 1.409 257 I HN 0.672 nan 8.210 nan 0.000 0.494 258 M N 10.616 129.960 119.600 -0.427 0.000 2.307 258 M HA 0.214 4.693 4.480 -0.001 0.000 0.346 258 M C -2.327 173.846 176.300 -0.211 0.000 1.552 258 M CA -1.280 53.867 55.300 -0.254 0.000 1.116 258 M CB -0.091 32.458 32.600 -0.085 0.000 1.889 258 M HN 0.175 nan 8.290 nan 0.000 0.460 259 P HA 0.146 nan 4.420 nan 0.000 0.269 259 P C -0.178 177.105 177.300 -0.029 0.000 1.215 259 P CA -0.031 63.010 63.100 -0.098 0.000 0.780 259 P CB 0.490 32.161 31.700 -0.048 0.000 0.898 260 A N 1.933 124.744 122.820 -0.014 0.000 1.873 260 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 260 A C 2.127 179.739 177.584 0.045 0.000 1.193 260 A CA 2.320 54.358 52.037 0.001 0.000 0.629 260 A CB -2.120 16.875 19.000 -0.008 0.000 0.826 260 A HN 0.801 nan 8.150 nan 0.000 0.447 261 H N -0.612 118.436 119.070 -0.037 0.000 2.357 261 H HA -0.114 4.441 4.556 -0.001 0.000 0.296 261 H C 1.553 176.861 175.328 -0.034 0.000 1.108 261 H CA 1.844 57.874 56.048 -0.030 0.000 1.273 261 H CB -0.118 29.630 29.762 -0.024 0.000 1.367 261 H HN 0.418 nan 8.280 nan 0.000 0.498 262 L N 0.230 121.553 121.223 0.166 0.000 2.567 262 L HA 0.068 4.408 4.340 -0.001 0.000 0.225 262 L C 0.349 177.227 176.870 0.014 0.000 1.119 262 L CA 0.083 54.969 54.840 0.075 0.000 0.871 262 L CB 0.184 42.255 42.059 0.020 0.000 1.036 262 L HN 0.262 nan 8.230 nan 0.000 0.459 263 Q N 0.779 120.582 119.800 0.005 0.000 2.452 263 Q HA 0.045 4.384 4.340 -0.001 0.000 0.230 263 Q C 0.783 176.775 176.000 -0.015 0.000 1.180 263 Q CA -0.041 55.745 55.803 -0.028 0.000 0.914 263 Q CB 0.480 29.197 28.738 -0.036 0.000 1.408 263 Q HN 0.175 nan 8.270 nan 0.000 0.520 264 T N -1.766 112.776 114.554 -0.020 0.000 3.174 264 T HA 0.312 4.662 4.350 -0.001 0.000 0.269 264 T C 1.194 175.912 174.700 0.030 0.000 1.017 264 T CA 0.057 62.157 62.100 -0.000 0.000 0.899 264 T CB 0.505 69.369 68.868 -0.008 0.000 1.077 264 T HN 0.682 nan 8.240 nan 0.000 0.552 265 G N 1.527 110.357 108.800 0.050 0.000 2.168 265 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.263 265 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.263 265 G C 0.959 176.010 174.900 0.252 0.000 0.977 265 G CA 0.649 45.854 45.100 0.175 0.000 0.659 265 G HN 1.324 nan 8.290 nan 0.000 0.533 266 V N -2.043 117.928 119.914 0.095 0.000 3.217 266 V HA 0.436 4.556 4.120 -0.001 0.000 0.264 266 V C 0.582 176.707 176.094 0.052 0.000 1.135 266 V CA 1.592 63.960 62.300 0.114 0.000 1.142 266 V CB -0.515 31.309 31.823 0.002 0.000 0.754 266 V HN 0.946 nan 8.190 nan 0.000 0.484 267 D N -1.015 119.182 120.400 -0.338 0.000 2.809 267 D HA 0.189 4.829 4.640 -0.001 0.000 0.336 267 D C -0.770 174.871 176.300 -1.098 0.000 1.367 267 D CA 0.141 53.517 54.000 -1.040 0.000 0.815 267 D CB 0.057 40.594 40.800 -0.438 0.000 1.381 267 D HN 0.142 nan 8.370 nan 0.000 0.471 268 D N -0.158 119.534 120.400 -1.181 0.000 2.559 268 D HA 0.151 4.790 4.640 -0.001 0.000 0.234 268 D C -0.125 175.975 176.300 -0.333 0.000 1.226 268 D CA -0.421 53.215 54.000 -0.606 0.000 0.830 268 D CB -0.024 40.468 40.800 -0.513 0.000 1.028 268 D HN 0.232 nan 8.370 nan 0.000 0.492 269 V N 1.412 121.149 119.914 -0.295 0.000 2.540 269 V HA -0.019 4.100 4.120 -0.001 0.000 0.297 269 V C 1.000 177.027 176.094 -0.111 0.000 1.024 269 V CA 0.275 62.479 62.300 -0.160 0.000 1.105 269 V CB 0.983 32.727 31.823 -0.132 0.000 0.938 269 V HN 0.050 nan 8.190 nan 0.000 0.482 270 K N 5.037 125.392 120.400 -0.074 0.000 2.284 270 K HA 0.350 4.669 4.320 -0.001 0.000 0.198 270 K C 0.591 177.148 176.600 -0.072 0.000 1.048 270 K CA 0.998 57.243 56.287 -0.069 0.000 0.987 270 K CB 0.446 32.914 32.500 -0.052 0.000 0.800 270 K HN 0.844 nan 8.250 nan 0.000 0.486 271 G N -0.394 108.387 108.800 -0.033 0.000 2.548 271 G HA2 0.475 4.434 3.960 -0.001 0.000 0.301 271 G HA3 0.475 4.434 3.960 -0.001 0.000 0.301 271 G C -1.707 173.235 174.900 0.070 0.000 1.349 271 G CA -0.554 44.531 45.100 -0.025 0.000 0.792 271 G HN -0.158 nan 8.290 nan 0.000 0.481 272 V N 0.347 120.310 119.914 0.083 0.000 2.709 272 V HA 0.705 4.824 4.120 -0.001 0.000 0.308 272 V C -0.902 175.311 176.094 0.197 0.000 1.062 272 V CA -0.714 61.667 62.300 0.136 0.000 0.901 272 V CB 1.453 33.372 31.823 0.161 0.000 1.003 272 V HN 0.934 nan 8.190 nan 0.000 0.425 273 F N 3.070 123.157 119.950 0.229 0.000 2.492 273 F HA 0.875 5.402 4.527 -0.001 0.000 0.327 273 F C -1.246 174.798 175.800 0.407 0.000 1.079 273 F CA -1.606 56.575 58.000 0.302 0.000 0.967 273 F CB 1.483 40.571 39.000 0.146 0.000 1.169 273 F HN 0.401 nan 8.300 nan 0.000 0.472 274 F N 3.021 123.278 119.950 0.513 0.000 2.499 274 F HA 0.806 5.332 4.527 -0.001 0.000 0.333 274 F C -1.162 174.814 175.800 0.293 0.000 1.138 274 F CA -0.997 57.150 58.000 0.246 0.000 0.945 274 F CB 1.202 40.209 39.000 0.012 0.000 1.181 274 F HN 0.922 nan 8.300 nan 0.000 0.435 275 A N 5.715 128.289 122.820 -0.411 0.000 2.303 275 A HA 0.537 4.856 4.320 -0.001 0.000 0.320 275 A C -2.151 175.094 177.584 -0.565 0.000 1.192 275 A CA -0.455 51.396 52.037 -0.311 0.000 0.821 275 A CB 0.425 19.383 19.000 -0.071 0.000 1.188 275 A HN 0.833 nan 8.150 nan 0.000 0.492 276 W N 3.624 124.628 121.300 -0.494 0.000 2.278 276 W HA 0.667 5.327 4.660 -0.001 0.000 0.317 276 W C -0.546 175.891 176.519 -0.137 0.000 1.030 276 W CA -1.282 55.877 57.345 -0.311 0.000 1.334 276 W CB 0.811 30.198 29.460 -0.121 0.000 1.215 276 W HN 0.903 nan 8.180 nan 0.000 0.405 277 A N 5.219 128.083 122.820 0.073 0.000 2.401 277 A HA 0.666 4.985 4.320 -0.001 0.000 0.310 277 A C -1.334 176.339 177.584 0.147 0.000 1.075 277 A CA -0.768 51.236 52.037 -0.055 0.000 0.746 277 A CB 1.845 20.703 19.000 -0.237 0.000 1.277 277 A HN 0.611 nan 8.150 nan 0.000 0.425 278 Q N 1.460 121.319 119.800 0.097 0.000 2.331 278 Q HA 0.386 4.725 4.340 -0.001 0.000 0.267 278 Q C -0.576 175.458 176.000 0.057 0.000 1.006 278 Q CA -0.624 55.190 55.803 0.019 0.000 0.818 278 Q CB 1.176 29.811 28.738 -0.171 0.000 1.276 278 Q HN 0.700 nan 8.270 nan 0.000 0.450 279 K N 3.041 123.422 120.400 -0.031 0.000 2.447 279 K HA 0.091 4.410 4.320 -0.001 0.000 0.281 279 K C -0.793 175.674 176.600 -0.222 0.000 1.031 279 K CA -0.266 55.830 56.287 -0.318 0.000 1.019 279 K CB 0.556 32.855 32.500 -0.335 0.000 0.918 279 K HN 0.465 nan 8.250 nan 0.000 0.476 280 V N 4.410 124.188 119.914 -0.226 0.000 2.493 280 V HA 0.172 4.292 4.120 -0.001 0.000 0.292 280 V C 0.972 176.988 176.094 -0.129 0.000 1.016 280 V CA 0.662 62.875 62.300 -0.145 0.000 1.097 280 V CB 0.551 32.300 31.823 -0.122 0.000 0.947 280 V HN 0.977 nan 8.190 nan 0.000 0.479 281 G N 0.000 108.743 108.800 -0.095 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925