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 3osc_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAMKKEIAS HLLEIGAVFL QPNDPFTWSS GMKSPIYCDN RLTLSYPKVR DATA SEQUENCE QTIAAGLEEL IKEHFPTVEV IAGTATAGIA HAAWVSDRMD LPMCYVRXXX DATA SEQUENCE XXXXXXXQIE GKAEKGQKVV VVEDLISTGG SAITCVEALR EAGCEVLGIV DATA SEQUENCE SIFTYELEAG KEKLEAANVA SYSLSDYSAL TEVAAEKGII GQAETKKLQE DATA SEQUENCE WRKNPADEAW ITA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.624 174.600 0.041 0.000 1.055 -2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 -2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 -1 N N 1.569 120.291 118.700 0.036 0.000 2.223 -1 N HA -0.016 4.724 4.740 -0.001 0.000 0.185 -1 N C 1.920 177.449 175.510 0.033 0.000 1.016 -1 N CA 1.588 54.660 53.050 0.037 0.000 0.863 -1 N CB -0.883 37.623 38.487 0.031 0.000 0.983 -1 N HN 0.664 nan 8.380 nan 0.000 0.429 0 A N 1.113 123.948 122.820 0.027 0.000 1.873 0 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 0 A C 2.290 179.893 177.584 0.031 0.000 1.193 0 A CA 2.006 54.056 52.037 0.022 0.000 0.629 0 A CB -0.639 18.371 19.000 0.017 0.000 0.826 0 A HN 0.237 nan 8.150 nan 0.000 0.447 1 M N -0.015 119.607 119.600 0.038 0.000 2.086 1 M HA -0.109 4.371 4.480 -0.001 0.000 0.261 1 M C 1.837 178.176 176.300 0.064 0.000 1.067 1 M CA 1.966 57.296 55.300 0.050 0.000 1.116 1 M CB -0.519 32.109 32.600 0.046 0.000 1.348 1 M HN 0.392 nan 8.290 nan 0.000 0.407 2 K N -0.319 120.119 120.400 0.064 0.000 2.103 2 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 2 K C 2.028 178.673 176.600 0.076 0.000 1.048 2 K CA 1.669 58.003 56.287 0.079 0.000 0.930 2 K CB -0.200 32.345 32.500 0.074 0.000 0.716 2 K HN 0.414 nan 8.250 nan 0.000 0.444 3 K N 0.820 121.249 120.400 0.049 0.000 2.062 3 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 3 K C 2.198 178.801 176.600 0.005 0.000 1.051 3 K CA 1.210 57.513 56.287 0.026 0.000 0.941 3 K CB -0.001 32.507 32.500 0.012 0.000 0.719 3 K HN 0.215 nan 8.250 nan 0.000 0.440 4 E N 1.099 121.309 120.200 0.017 0.000 2.031 4 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 4 E C 1.934 178.578 176.600 0.072 0.000 0.994 4 E CA 1.116 57.518 56.400 0.003 0.000 0.800 4 E CB 0.114 29.855 29.700 0.068 0.000 0.752 4 E HN 0.099 nan 8.360 nan 0.000 0.447 5 I N 1.347 122.006 120.570 0.149 0.000 2.286 5 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 5 I C 2.561 178.731 176.117 0.089 0.000 1.115 5 I CA 1.282 62.690 61.300 0.180 0.000 1.392 5 I CB -1.561 36.512 38.000 0.120 0.000 1.065 5 I HN 0.195 nan 8.210 nan 0.000 0.418 6 A N 0.248 123.097 122.820 0.048 0.000 1.930 6 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 6 A C 2.578 180.115 177.584 -0.079 0.000 1.175 6 A CA 1.908 53.943 52.037 -0.004 0.000 0.627 6 A CB -0.611 18.413 19.000 0.041 0.000 0.815 6 A HN 0.411 nan 8.150 nan 0.000 0.443 7 S N -0.805 114.832 115.700 -0.106 0.000 2.368 7 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 7 S C 1.859 176.332 174.600 -0.212 0.000 1.029 7 S CA 1.042 59.131 58.200 -0.184 0.000 0.988 7 S CB -0.544 62.506 63.200 -0.250 0.000 0.838 7 S HN 0.709 nan 8.310 nan 0.000 0.462 8 H N 1.175 120.179 119.070 -0.110 0.000 2.387 8 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 8 H C 2.088 177.301 175.328 -0.191 0.000 1.090 8 H CA 1.038 57.004 56.048 -0.137 0.000 1.332 8 H CB -0.372 29.327 29.762 -0.104 0.000 1.386 8 H HN 0.326 nan 8.280 nan 0.000 0.516 9 L N 0.173 121.349 121.223 -0.079 0.000 2.093 9 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 9 L C 2.623 179.332 176.870 -0.269 0.000 1.085 9 L CA 0.636 55.361 54.840 -0.191 0.000 0.755 9 L CB -0.350 41.549 42.059 -0.266 0.000 0.904 9 L HN 0.147 nan 8.230 nan 0.000 0.435 10 L N -0.529 120.541 121.223 -0.256 0.000 2.056 10 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 10 L C 2.520 179.211 176.870 -0.298 0.000 1.078 10 L CA 1.201 55.858 54.840 -0.305 0.000 0.749 10 L CB -0.397 41.532 42.059 -0.217 0.000 0.901 10 L HN 0.259 nan 8.230 nan 0.000 0.433 11 E N 0.432 120.495 120.200 -0.229 0.000 2.110 11 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 11 E C 1.975 178.422 176.600 -0.255 0.000 0.988 11 E CA 1.522 57.800 56.400 -0.203 0.000 0.804 11 E CB -0.092 29.507 29.700 -0.167 0.000 0.745 11 E HN 0.648 nan 8.360 nan 0.000 0.458 12 I N -3.462 116.900 120.570 -0.347 0.000 3.793 12 I HA 0.328 4.498 4.170 -0.001 0.000 0.315 12 I C 1.123 177.053 176.117 -0.312 0.000 1.275 12 I CA 0.504 61.472 61.300 -0.552 0.000 1.214 12 I CB 0.214 37.658 38.000 -0.926 0.000 1.018 12 I HN 0.109 nan 8.210 nan 0.000 0.439 13 G N 1.539 110.156 108.800 -0.305 0.000 2.143 13 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.248 13 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.248 13 G C 0.885 175.679 174.900 -0.177 0.000 0.991 13 G CA 0.311 45.221 45.100 -0.317 0.000 0.689 13 G HN 0.736 nan 8.290 nan 0.000 0.522 14 A N -1.296 121.403 122.820 -0.202 0.000 2.169 14 A HA 0.645 4.965 4.320 -0.001 0.000 0.212 14 A C 0.942 178.438 177.584 -0.146 0.000 1.153 14 A CA 1.537 53.516 52.037 -0.096 0.000 0.756 14 A CB 0.491 19.426 19.000 -0.109 0.000 0.813 14 A HN 1.192 nan 8.150 nan 0.000 0.471 15 V N -0.815 118.920 119.914 -0.298 0.000 2.851 15 V HA 0.554 4.674 4.120 -0.001 0.000 0.307 15 V C -1.487 174.395 176.094 -0.355 0.000 1.129 15 V CA -0.613 61.546 62.300 -0.236 0.000 0.932 15 V CB 1.838 33.445 31.823 -0.360 0.000 1.024 15 V HN 0.273 nan 8.190 nan 0.000 0.426 16 F N 3.440 123.438 119.950 0.079 0.000 2.588 16 F HA 0.752 5.279 4.527 -0.001 0.000 0.314 16 F C -0.423 175.500 175.800 0.205 0.000 1.069 16 F CA -0.791 57.298 58.000 0.149 0.000 0.931 16 F CB 2.126 41.277 39.000 0.253 0.000 1.260 16 F HN 0.153 nan 8.300 nan 0.000 0.465 17 L N 2.384 123.846 121.223 0.397 0.000 2.372 17 L HA 0.505 4.845 4.340 -0.001 0.000 0.274 17 L C -1.059 175.951 176.870 0.234 0.000 0.988 17 L CA -0.426 54.573 54.840 0.265 0.000 0.833 17 L CB 1.813 43.934 42.059 0.104 0.000 1.236 17 L HN 0.638 nan 8.230 nan 0.000 0.410 18 Q N 3.592 123.506 119.800 0.191 0.000 3.230 18 Q HA 0.212 4.552 4.340 -0.001 0.000 0.303 18 Q C -2.027 173.961 176.000 -0.019 0.000 0.884 18 Q CA -1.512 54.281 55.803 -0.016 0.000 0.859 18 Q CB 1.769 30.319 28.738 -0.314 0.000 1.432 18 Q HN 0.355 nan 8.270 nan 0.000 0.403 19 P HA -0.173 nan 4.420 nan 0.000 0.216 19 P C 0.255 177.633 177.300 0.131 0.000 1.150 19 P CA 1.413 64.622 63.100 0.181 0.000 0.837 19 P CB 0.214 32.012 31.700 0.163 0.000 0.786 20 N N -1.356 117.361 118.700 0.028 0.000 2.461 20 N HA -0.027 4.712 4.740 -0.001 0.000 0.188 20 N C 0.008 175.469 175.510 -0.082 0.000 1.134 20 N CA 0.163 53.198 53.050 -0.025 0.000 0.878 20 N CB -0.033 38.441 38.487 -0.021 0.000 0.972 20 N HN 0.041 nan 8.380 nan 0.000 0.456 21 D N 0.213 120.539 120.400 -0.124 0.000 2.978 21 D HA 0.181 4.821 4.640 -0.001 0.000 0.268 21 D C -2.831 173.277 176.300 -0.319 0.000 1.252 21 D CA -1.854 52.026 54.000 -0.200 0.000 0.771 21 D CB 0.595 41.269 40.800 -0.211 0.000 1.361 21 D HN -0.140 nan 8.370 nan 0.000 0.558 22 P HA 0.084 nan 4.420 nan 0.000 0.264 22 P C -0.173 176.985 177.300 -0.236 0.000 1.183 22 P CA 0.225 63.245 63.100 -0.134 0.000 0.763 22 P CB 0.262 31.981 31.700 0.032 0.000 0.807 23 F N 0.393 120.329 119.950 -0.023 0.000 2.352 23 F HA 0.376 4.903 4.527 -0.000 0.000 0.304 23 F C 1.284 177.060 175.800 -0.040 0.000 1.215 23 F CA 0.314 58.308 58.000 -0.009 0.000 1.121 23 F CB 0.310 39.364 39.000 0.090 0.000 1.329 23 F HN 0.071 nan 8.300 nan 0.000 0.528 24 T N 1.275 115.985 114.554 0.259 0.000 2.930 24 T HA 0.191 4.541 4.350 -0.001 0.000 0.313 24 T C -0.775 174.111 174.700 0.309 0.000 1.019 24 T CA -0.600 61.601 62.100 0.168 0.000 1.004 24 T CB 0.200 69.151 68.868 0.137 0.000 0.987 24 T HN 0.232 nan 8.240 nan 0.000 0.456 25 W N 1.474 122.892 121.300 0.196 0.000 1.992 25 W HA 0.216 4.876 4.660 -0.000 0.000 0.360 25 W C 1.636 178.234 176.519 0.131 0.000 1.369 25 W CA -1.069 56.374 57.345 0.163 0.000 1.403 25 W CB -0.433 29.111 29.460 0.140 0.000 1.215 25 W HN 0.536 nan 8.180 nan 0.000 0.643 26 S N 0.454 116.370 115.700 0.359 0.000 2.400 26 S HA -0.185 4.285 4.470 -0.001 0.000 0.232 26 S C 1.945 176.671 174.600 0.210 0.000 1.025 26 S CA 1.684 60.014 58.200 0.218 0.000 0.993 26 S CB -0.371 62.914 63.200 0.142 0.000 0.808 26 S HN 0.441 nan 8.310 nan 0.000 0.478 27 S N 0.338 116.205 115.700 0.277 0.000 2.387 27 S HA -0.013 4.456 4.470 -0.001 0.000 0.230 27 S C 1.961 176.677 174.600 0.194 0.000 1.035 27 S CA 1.321 59.666 58.200 0.242 0.000 1.014 27 S CB -0.559 62.850 63.200 0.348 0.000 0.836 27 S HN 0.828 nan 8.310 nan 0.000 0.466 28 G N -0.407 108.518 108.800 0.209 0.000 2.253 28 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.209 28 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.209 28 G C 0.104 175.084 174.900 0.133 0.000 0.997 28 G CA -0.090 45.099 45.100 0.148 0.000 0.640 28 G HN 0.248 nan 8.290 nan 0.000 0.496 29 M N 1.225 120.919 119.600 0.156 0.000 2.243 29 M HA 0.393 4.873 4.480 -0.001 0.000 0.341 29 M C 0.494 176.812 176.300 0.029 0.000 1.130 29 M CA -0.108 55.261 55.300 0.114 0.000 1.162 29 M CB 0.637 33.322 32.600 0.142 0.000 1.497 29 M HN -0.038 nan 8.290 nan 0.000 0.456 30 K N 1.514 121.959 120.400 0.075 0.000 2.249 30 K HA 0.376 4.695 4.320 -0.001 0.000 0.280 30 K C -0.272 176.362 176.600 0.057 0.000 1.033 30 K CA -0.080 56.252 56.287 0.075 0.000 0.946 30 K CB 1.220 33.803 32.500 0.138 0.000 1.005 30 K HN 0.690 nan 8.250 nan 0.000 0.469 31 S N 2.535 118.085 115.700 -0.250 0.000 2.548 31 S HA 0.511 4.981 4.470 -0.001 0.000 0.286 31 S C -2.212 172.120 174.600 -0.446 0.000 1.098 31 S CA -1.534 56.209 58.200 -0.762 0.000 0.930 31 S CB 1.490 63.766 63.200 -1.541 0.000 1.070 31 S HN 0.308 nan 8.310 nan 0.000 0.480 32 P HA 0.284 nan 4.420 nan 0.000 0.251 32 P C 0.100 177.367 177.300 -0.054 0.000 1.223 32 P CA 0.184 63.063 63.100 -0.369 0.000 0.796 32 P CB 0.151 31.461 31.700 -0.651 0.000 1.068 33 I N -0.851 119.634 120.570 -0.142 0.000 2.785 33 I HA 0.514 4.683 4.170 -0.001 0.000 0.302 33 I C -1.730 174.509 176.117 0.204 0.000 1.069 33 I CA -1.601 59.783 61.300 0.140 0.000 1.045 33 I CB 2.682 40.752 38.000 0.117 0.000 1.236 33 I HN -0.279 nan 8.210 nan 0.000 0.429 34 Y N 6.612 126.872 120.300 -0.066 0.000 2.421 34 Y HA 0.571 5.121 4.550 -0.001 0.000 0.339 34 Y C -1.363 174.557 175.900 0.033 0.000 0.996 34 Y CA -0.678 57.280 58.100 -0.237 0.000 1.046 34 Y CB 1.566 39.349 38.460 -1.127 0.000 1.226 34 Y HN 0.719 nan 8.280 nan 0.000 0.445 35 C N 6.013 125.077 119.300 -0.392 0.000 2.431 35 C HA 0.618 5.077 4.460 -0.001 0.000 0.321 35 C C -1.524 173.208 174.990 -0.430 0.000 1.202 35 C CA -0.322 58.536 59.018 -0.267 0.000 1.398 35 C CB 0.683 28.365 27.740 -0.096 0.000 2.047 35 C HN 0.914 nan 8.230 nan 0.000 0.465 36 D N 4.127 124.403 120.400 -0.207 0.000 2.364 36 D HA 0.292 4.931 4.640 -0.001 0.000 0.251 36 D C 0.392 176.681 176.300 -0.017 0.000 1.282 36 D CA -0.118 53.820 54.000 -0.103 0.000 0.927 36 D CB 0.413 41.246 40.800 0.055 0.000 1.267 36 D HN 0.610 nan 8.370 nan 0.000 0.531 37 N N 1.490 120.166 118.700 -0.041 0.000 2.550 37 N HA -0.004 4.736 4.740 -0.001 0.000 0.186 37 N C 1.453 177.035 175.510 0.120 0.000 1.110 37 N CA 0.275 53.332 53.050 0.012 0.000 0.912 37 N CB 0.201 38.664 38.487 -0.040 0.000 0.968 37 N HN 0.441 nan 8.380 nan 0.000 0.448 38 R N -0.017 120.542 120.500 0.099 0.000 2.120 38 R HA -0.001 4.338 4.340 -0.001 0.000 0.234 38 R C 1.377 177.766 176.300 0.149 0.000 1.123 38 R CA 0.628 56.802 56.100 0.123 0.000 0.975 38 R CB -0.197 30.148 30.300 0.075 0.000 0.866 38 R HN 0.063 nan 8.270 nan 0.000 0.446 39 L N 0.810 122.128 121.223 0.158 0.000 2.187 39 L HA -0.163 4.176 4.340 -0.001 0.000 0.213 39 L C 2.538 179.586 176.870 0.297 0.000 1.100 39 L CA 2.037 57.007 54.840 0.217 0.000 0.765 39 L CB -1.246 40.962 42.059 0.249 0.000 0.904 39 L HN 0.358 nan 8.230 nan 0.000 0.437 40 T N -3.829 110.879 114.554 0.256 0.000 2.849 40 T HA -0.189 4.161 4.350 -0.001 0.000 0.270 40 T C 1.789 176.644 174.700 0.258 0.000 1.066 40 T CA 0.929 63.196 62.100 0.279 0.000 1.130 40 T CB -0.461 68.573 68.868 0.277 0.000 0.864 40 T HN 0.120 nan 8.240 nan 0.000 0.481 41 L N 1.472 122.830 121.223 0.225 0.000 2.275 41 L HA 0.126 4.466 4.340 -0.001 0.000 0.215 41 L C 2.644 179.561 176.870 0.078 0.000 1.119 41 L CA 1.109 56.066 54.840 0.196 0.000 0.790 41 L CB -0.788 41.380 42.059 0.182 0.000 0.919 41 L HN 0.262 nan 8.230 nan 0.000 0.443 42 S N -1.983 113.720 115.700 0.005 0.000 2.593 42 S HA 0.131 4.601 4.470 -0.001 0.000 0.217 42 S C -0.353 173.939 174.600 -0.512 0.000 0.966 42 S CA 0.005 58.054 58.200 -0.251 0.000 0.914 42 S CB -0.245 62.742 63.200 -0.356 0.000 0.776 42 S HN 0.267 nan 8.310 nan 0.000 0.523 43 Y N 0.477 120.763 120.300 -0.024 0.000 2.526 43 Y HA 0.345 4.895 4.550 -0.001 0.000 0.328 43 Y C -2.217 173.618 175.900 -0.109 0.000 0.995 43 Y CA -2.404 55.667 58.100 -0.048 0.000 1.304 43 Y CB 1.018 39.458 38.460 -0.032 0.000 1.096 43 Y HN -0.009 nan 8.280 nan 0.000 0.499 44 P HA -0.238 nan 4.420 nan 0.000 0.215 44 P C 1.094 178.312 177.300 -0.136 0.000 1.163 44 P CA 2.022 65.049 63.100 -0.122 0.000 0.894 44 P CB 0.422 32.069 31.700 -0.089 0.000 0.791 45 K N -0.787 119.573 120.400 -0.067 0.000 2.097 45 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 45 K C 1.986 178.501 176.600 -0.142 0.000 1.049 45 K CA 1.214 57.448 56.287 -0.089 0.000 0.933 45 K CB -0.792 31.683 32.500 -0.042 0.000 0.717 45 K HN 0.026 nan 8.250 nan 0.000 0.442 46 V N 2.404 122.249 119.914 -0.116 0.000 2.379 46 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 46 V C 2.449 178.437 176.094 -0.177 0.000 1.044 46 V CA 1.882 64.064 62.300 -0.197 0.000 1.036 46 V CB -0.651 31.098 31.823 -0.123 0.000 0.664 46 V HN 0.389 nan 8.190 nan 0.000 0.453 47 R N 0.650 121.056 120.500 -0.156 0.000 2.096 47 R HA -0.204 4.136 4.340 -0.001 0.000 0.235 47 R C 2.032 178.160 176.300 -0.286 0.000 1.127 47 R CA 1.826 57.799 56.100 -0.212 0.000 0.968 47 R CB -0.554 29.467 30.300 -0.465 0.000 0.861 47 R HN 0.521 nan 8.270 nan 0.000 0.440 48 Q N 0.587 120.194 119.800 -0.322 0.000 2.119 48 Q HA -0.067 4.272 4.340 -0.001 0.000 0.201 48 Q C 1.979 177.889 176.000 -0.150 0.000 0.972 48 Q CA 2.095 57.743 55.803 -0.258 0.000 0.847 48 Q CB -0.043 28.559 28.738 -0.227 0.000 0.903 48 Q HN 0.407 nan 8.270 nan 0.000 0.433 49 T N 1.364 115.817 114.554 -0.168 0.000 2.746 49 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 49 T C 1.858 176.501 174.700 -0.094 0.000 1.039 49 T CA 0.977 62.985 62.100 -0.154 0.000 1.142 49 T CB -0.173 68.519 68.868 -0.294 0.000 0.866 49 T HN 0.208 nan 8.240 nan 0.000 0.444 50 I N 1.228 121.749 120.570 -0.080 0.000 2.226 50 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 50 I C 2.897 179.047 176.117 0.056 0.000 1.100 50 I CA 1.096 62.395 61.300 -0.002 0.000 1.374 50 I CB -0.468 37.555 38.000 0.038 0.000 1.057 50 I HN 0.202 nan 8.210 nan 0.000 0.413 51 A N 0.756 123.620 122.820 0.072 0.000 1.902 51 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 51 A C 2.554 180.180 177.584 0.070 0.000 1.181 51 A CA 1.798 53.908 52.037 0.121 0.000 0.623 51 A CB -0.799 18.275 19.000 0.124 0.000 0.818 51 A HN 0.428 nan 8.150 nan 0.000 0.443 52 A N -0.480 122.353 122.820 0.022 0.000 1.933 52 A HA 0.110 4.429 4.320 -0.001 0.000 0.218 52 A C 2.391 179.988 177.584 0.023 0.000 1.175 52 A CA 1.953 53.999 52.037 0.014 0.000 0.628 52 A CB -1.338 17.655 19.000 -0.012 0.000 0.814 52 A HN 0.715 nan 8.150 nan 0.000 0.444 53 G N -0.245 108.569 108.800 0.023 0.000 2.402 53 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.216 53 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.216 53 G C 1.537 176.468 174.900 0.051 0.000 1.162 53 G CA 0.994 46.113 45.100 0.032 0.000 0.777 53 G HN 0.434 nan 8.290 nan 0.000 0.539 54 L N 0.101 121.365 121.223 0.069 0.000 2.141 54 L HA 0.000 4.340 4.340 -0.001 0.000 0.209 54 L C 2.717 179.642 176.870 0.091 0.000 1.094 54 L CA 1.289 56.184 54.840 0.091 0.000 0.763 54 L CB -0.324 41.802 42.059 0.111 0.000 0.908 54 L HN 0.365 nan 8.230 nan 0.000 0.437 55 E N 0.593 120.839 120.200 0.076 0.000 2.031 55 E HA -0.302 4.048 4.350 -0.001 0.000 0.193 55 E C 2.047 178.673 176.600 0.042 0.000 0.994 55 E CA 1.529 57.968 56.400 0.065 0.000 0.800 55 E CB 0.109 29.841 29.700 0.054 0.000 0.752 55 E HN 0.332 nan 8.360 nan 0.000 0.447 56 E N 0.734 120.948 120.200 0.025 0.000 2.085 56 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 56 E C 2.135 178.722 176.600 -0.023 0.000 0.994 56 E CA 1.276 57.672 56.400 -0.006 0.000 0.801 56 E CB -0.364 29.331 29.700 -0.009 0.000 0.743 56 E HN 0.364 nan 8.360 nan 0.000 0.453 57 L N 0.054 121.287 121.223 0.017 0.000 2.042 57 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 57 L C 2.549 179.421 176.870 0.004 0.000 1.076 57 L CA 1.225 56.083 54.840 0.031 0.000 0.749 57 L CB -0.438 41.682 42.059 0.101 0.000 0.893 57 L HN 0.241 nan 8.230 nan 0.000 0.432 58 I N -0.317 120.301 120.570 0.080 0.000 2.226 58 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 58 I C 2.530 178.678 176.117 0.051 0.000 1.100 58 I CA 1.391 62.783 61.300 0.153 0.000 1.374 58 I CB -0.299 37.809 38.000 0.180 0.000 1.057 58 I HN 0.221 nan 8.210 nan 0.000 0.413 59 K N 0.820 121.219 120.400 -0.002 0.000 2.097 59 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 59 K C 1.992 178.519 176.600 -0.122 0.000 1.049 59 K CA 1.855 58.120 56.287 -0.037 0.000 0.933 59 K CB -0.159 32.321 32.500 -0.033 0.000 0.717 59 K HN 0.553 nan 8.250 nan 0.000 0.442 60 E N -0.058 120.004 120.200 -0.230 0.000 2.086 60 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 60 E C 1.688 177.947 176.600 -0.568 0.000 0.975 60 E CA 0.863 57.025 56.400 -0.397 0.000 0.813 60 E CB -0.141 29.257 29.700 -0.502 0.000 0.768 60 E HN 0.396 nan 8.360 nan 0.000 0.457 61 H N -0.674 118.092 119.070 -0.507 0.000 2.520 61 H HA 0.149 4.705 4.556 -0.001 0.000 0.279 61 H C 0.023 174.862 175.328 -0.816 0.000 0.990 61 H CA 0.579 56.109 56.048 -0.863 0.000 1.288 61 H CB 0.436 29.265 29.762 -1.554 0.000 1.446 61 H HN 0.178 nan 8.280 nan 0.000 0.538 62 F N 1.185 121.151 119.950 0.026 0.000 2.564 62 F HA 0.293 4.819 4.527 -0.001 0.000 0.329 62 F C -1.828 173.978 175.800 0.009 0.000 1.458 62 F CA -2.657 55.361 58.000 0.031 0.000 1.117 62 F CB 1.043 40.074 39.000 0.051 0.000 1.383 62 F HN -0.084 nan 8.300 nan 0.000 0.571 63 P HA -0.151 nan 4.420 nan 0.000 0.218 63 P C 1.304 178.646 177.300 0.069 0.000 1.148 63 P CA 1.593 64.727 63.100 0.056 0.000 0.822 63 P CB -0.159 31.547 31.700 0.010 0.000 0.784 64 T N -2.843 111.762 114.554 0.085 0.000 3.324 64 T HA 0.165 4.514 4.350 -0.001 0.000 0.250 64 T C 0.641 175.378 174.700 0.060 0.000 1.059 64 T CA -0.528 61.610 62.100 0.062 0.000 0.951 64 T CB -1.222 67.679 68.868 0.055 0.000 1.030 64 T HN -0.097 nan 8.240 nan 0.000 0.576 65 V N 1.096 121.057 119.914 0.077 0.000 2.872 65 V HA 0.164 4.284 4.120 -0.001 0.000 0.307 65 V C 0.752 176.866 176.094 0.033 0.000 1.072 65 V CA 0.569 62.901 62.300 0.053 0.000 1.148 65 V CB 0.895 32.761 31.823 0.072 0.000 0.954 65 V HN 0.621 nan 8.190 nan 0.000 0.490 66 E N 3.311 123.521 120.200 0.017 0.000 2.414 66 E HA 0.286 4.636 4.350 -0.001 0.000 0.208 66 E C -0.727 175.878 176.600 0.008 0.000 0.820 66 E CA 0.103 56.510 56.400 0.012 0.000 1.143 66 E CB 1.464 31.168 29.700 0.006 0.000 1.150 66 E HN 0.543 nan 8.360 nan 0.000 0.540 67 V N 1.991 121.907 119.914 0.002 0.000 2.925 67 V HA 0.300 4.420 4.120 -0.001 0.000 0.311 67 V C -1.024 175.071 176.094 0.002 0.000 1.104 67 V CA -0.904 61.396 62.300 0.001 0.000 0.954 67 V CB 2.557 34.375 31.823 -0.008 0.000 1.022 67 V HN 0.083 nan 8.190 nan 0.000 0.427 68 I N 2.901 123.479 120.570 0.012 0.000 2.354 68 I HA 0.704 4.874 4.170 -0.001 0.000 0.292 68 I C 0.356 176.485 176.117 0.019 0.000 0.989 68 I CA -0.378 60.933 61.300 0.018 0.000 1.188 68 I CB 1.464 39.485 38.000 0.034 0.000 1.342 68 I HN 0.772 nan 8.210 nan 0.000 0.457 69 A N 5.154 127.983 122.820 0.015 0.000 2.303 69 A HA 0.803 5.123 4.320 -0.001 0.000 0.320 69 A C 0.197 177.806 177.584 0.041 0.000 1.192 69 A CA -0.458 51.595 52.037 0.027 0.000 0.821 69 A CB 1.118 20.120 19.000 0.004 0.000 1.188 69 A HN 0.821 nan 8.150 nan 0.000 0.492 70 G N 0.812 109.654 108.800 0.070 0.000 2.410 70 G HA2 0.564 4.524 3.960 -0.001 0.000 0.330 70 G HA3 0.564 4.524 3.960 -0.001 0.000 0.330 70 G C -0.238 174.701 174.900 0.065 0.000 1.142 70 G CA -0.265 44.866 45.100 0.052 0.000 0.902 70 G HN 0.643 nan 8.290 nan 0.000 0.491 71 T N 0.496 115.068 114.554 0.030 0.000 2.943 71 T HA 0.549 4.898 4.350 -0.001 0.000 0.284 71 T C 1.471 176.173 174.700 0.004 0.000 1.015 71 T CA 0.751 62.867 62.100 0.028 0.000 1.042 71 T CB 1.456 70.330 68.868 0.011 0.000 1.055 71 T HN 1.496 nan 8.240 nan 0.000 0.500 72 A N 1.951 124.782 122.820 0.018 0.000 5.151 72 A HA -0.341 3.979 4.320 -0.001 0.000 0.371 72 A C 1.949 179.501 177.584 -0.053 0.000 1.512 72 A CA 3.865 55.902 52.037 0.000 0.000 0.732 72 A CB -2.194 16.801 19.000 -0.010 0.000 1.538 72 A HN 1.333 nan 8.150 nan 0.000 0.429 73 T N -4.595 109.920 114.554 -0.066 0.000 3.232 73 T HA 0.555 4.904 4.350 -0.001 0.000 0.259 73 T C 2.098 176.746 174.700 -0.087 0.000 0.987 73 T CA 1.850 63.884 62.100 -0.110 0.000 1.096 73 T CB -0.806 68.011 68.868 -0.085 0.000 1.131 73 T HN 1.992 nan 8.240 nan 0.000 0.445 74 A N 2.032 124.829 122.820 -0.039 0.000 1.894 74 A HA 0.067 4.386 4.320 -0.001 0.000 0.220 74 A C 2.439 180.053 177.584 0.050 0.000 1.237 74 A CA 2.380 54.419 52.037 0.004 0.000 0.660 74 A CB -1.724 17.283 19.000 0.010 0.000 0.835 74 A HN 0.852 nan 8.150 nan 0.000 0.461 75 G N -1.389 107.438 108.800 0.044 0.000 3.088 75 G HA2 0.269 4.229 3.960 -0.001 0.000 0.212 75 G HA3 0.269 4.229 3.960 -0.001 0.000 0.212 75 G C 1.164 176.074 174.900 0.017 0.000 1.173 75 G CA 0.434 45.596 45.100 0.105 0.000 0.779 75 G HN 0.509 nan 8.290 nan 0.000 0.540 76 I N 0.846 121.354 120.570 -0.102 0.000 2.353 76 I HA -0.120 4.050 4.170 -0.001 0.000 0.248 76 I C 3.113 179.055 176.117 -0.291 0.000 1.119 76 I CA 0.845 62.026 61.300 -0.199 0.000 1.417 76 I CB -0.053 37.746 38.000 -0.335 0.000 1.078 76 I HN 0.238 nan 8.210 nan 0.000 0.421 77 A N 0.654 123.234 122.820 -0.399 0.000 1.877 77 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 77 A C 2.042 179.075 177.584 -0.918 0.000 1.186 77 A CA 1.748 53.283 52.037 -0.836 0.000 0.620 77 A CB -1.053 17.398 19.000 -0.915 0.000 0.822 77 A HN 0.429 nan 8.150 nan 0.000 0.443 78 H N -0.383 118.550 119.070 -0.229 0.000 2.421 78 H HA 0.095 4.650 4.556 -0.001 0.000 0.298 78 H C 2.359 177.708 175.328 0.034 0.000 1.087 78 H CA 1.353 57.463 56.048 0.104 0.000 1.330 78 H CB -0.103 29.755 29.762 0.160 0.000 1.388 78 H HN 0.531 nan 8.280 nan 0.000 0.526 79 A N 0.828 123.672 122.820 0.041 0.000 1.969 79 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 79 A C 2.474 180.038 177.584 -0.032 0.000 1.169 79 A CA 1.365 53.415 52.037 0.023 0.000 0.635 79 A CB -0.852 18.150 19.000 0.003 0.000 0.810 79 A HN 0.472 nan 8.150 nan 0.000 0.445 80 A N -1.195 121.515 122.820 -0.184 0.000 1.929 80 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 80 A C 2.027 179.544 177.584 -0.111 0.000 1.176 80 A CA 1.175 53.078 52.037 -0.224 0.000 0.628 80 A CB -0.662 18.079 19.000 -0.432 0.000 0.816 80 A HN 0.744 nan 8.150 nan 0.000 0.444 81 W N -0.094 121.205 121.300 -0.002 0.000 2.409 81 W HA -0.039 4.621 4.660 -0.001 0.000 0.299 81 W C 2.191 178.724 176.519 0.023 0.000 1.203 81 W CA 1.020 58.367 57.345 0.003 0.000 1.298 81 W CB -1.136 28.321 29.460 -0.005 0.000 1.127 81 W HN 0.174 nan 8.180 nan 0.000 0.528 82 V N 0.546 120.609 119.914 0.248 0.000 2.358 82 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 82 V C 2.318 178.479 176.094 0.112 0.000 1.047 82 V CA 2.161 64.560 62.300 0.165 0.000 1.035 82 V CB -1.238 30.673 31.823 0.147 0.000 0.658 82 V HN 0.039 nan 8.190 nan 0.000 0.452 83 S N -0.105 115.646 115.700 0.086 0.000 2.383 83 S HA -0.255 4.215 4.470 -0.001 0.000 0.229 83 S C 1.837 176.472 174.600 0.059 0.000 1.030 83 S CA 1.802 60.036 58.200 0.057 0.000 1.002 83 S CB -0.411 62.807 63.200 0.031 0.000 0.829 83 S HN 0.717 nan 8.310 nan 0.000 0.467 84 D N 1.042 121.489 120.400 0.078 0.000 2.097 84 D HA -0.052 4.588 4.640 -0.001 0.000 0.197 84 D C 2.140 178.484 176.300 0.073 0.000 0.984 84 D CA 1.068 55.115 54.000 0.078 0.000 0.826 84 D CB -0.068 40.798 40.800 0.111 0.000 0.973 84 D HN 0.255 nan 8.370 nan 0.000 0.460 85 R N -0.629 119.924 120.500 0.088 0.000 2.096 85 R HA 0.005 4.345 4.340 -0.001 0.000 0.235 85 R C 2.183 178.514 176.300 0.052 0.000 1.127 85 R CA 1.133 57.273 56.100 0.067 0.000 0.968 85 R CB -0.167 30.177 30.300 0.072 0.000 0.861 85 R HN 0.328 nan 8.270 nan 0.000 0.440 86 M N 0.251 119.884 119.600 0.055 0.000 2.495 86 M HA 0.038 4.518 4.480 -0.001 0.000 0.237 86 M C -0.194 176.128 176.300 0.037 0.000 1.131 86 M CA 0.098 55.425 55.300 0.044 0.000 1.032 86 M CB 0.250 32.880 32.600 0.050 0.000 1.513 86 M HN -0.037 nan 8.290 nan 0.000 0.488 87 D N 2.201 122.623 120.400 0.037 0.000 2.697 87 D HA -0.165 4.475 4.640 -0.001 0.000 0.238 87 D C -1.320 174.996 176.300 0.026 0.000 1.152 87 D CA 0.703 54.720 54.000 0.030 0.000 0.666 87 D CB -0.911 39.903 40.800 0.024 0.000 1.037 87 D HN 0.320 nan 8.370 nan 0.000 0.423 88 L N -0.209 121.031 121.223 0.028 0.000 2.333 88 L HA 0.676 5.015 4.340 -0.001 0.000 0.263 88 L C -1.833 175.048 176.870 0.019 0.000 1.014 88 L CA -2.178 52.676 54.840 0.024 0.000 0.820 88 L CB 1.790 43.865 42.059 0.028 0.000 1.352 88 L HN -0.122 nan 8.230 nan 0.000 0.421 89 P HA 0.240 nan 4.420 nan 0.000 0.272 89 P C -1.030 176.277 177.300 0.011 0.000 1.223 89 P CA -0.234 62.871 63.100 0.009 0.000 0.784 89 P CB 0.714 32.416 31.700 0.003 0.000 0.923 90 M N 2.351 121.958 119.600 0.012 0.000 2.619 90 M HA 0.661 5.140 4.480 -0.001 0.000 0.297 90 M C -1.434 174.879 176.300 0.023 0.000 1.229 90 M CA -0.554 54.758 55.300 0.021 0.000 0.860 90 M CB 1.732 34.346 32.600 0.023 0.000 1.741 90 M HN 0.699 nan 8.290 nan 0.000 0.462 91 C N 0.834 120.158 119.300 0.039 0.000 3.320 91 C HA 0.907 5.367 4.460 -0.001 0.000 0.335 91 C C -1.688 173.364 174.990 0.102 0.000 1.430 91 C CA -0.822 58.206 59.018 0.016 0.000 1.271 91 C CB 1.188 28.899 27.740 -0.048 0.000 1.609 91 C HN 1.105 nan 8.230 nan 0.000 0.457 92 Y N -1.227 119.053 120.300 -0.033 0.000 2.638 92 Y HA 0.849 5.398 4.550 -0.000 0.000 0.335 92 Y C -1.426 174.457 175.900 -0.029 0.000 1.155 92 Y CA -1.342 56.738 58.100 -0.033 0.000 1.046 92 Y CB 0.767 39.204 38.460 -0.039 0.000 1.303 92 Y HN 0.708 nan 8.280 nan 0.000 0.460 93 V N 3.189 123.191 119.914 0.147 0.000 2.715 93 V HA 0.583 4.702 4.120 -0.001 0.000 0.310 93 V C 0.053 176.243 176.094 0.160 0.000 1.054 93 V CA -1.176 61.156 62.300 0.053 0.000 0.928 93 V CB 1.684 33.519 31.823 0.021 0.000 1.007 93 V HN 0.869 nan 8.190 nan 0.000 0.437 106 I N 3.256 123.755 120.570 -0.117 0.000 2.330 106 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 106 I C -0.336 175.637 176.117 -0.240 0.000 1.001 106 I CA -0.744 60.454 61.300 -0.169 0.000 1.193 106 I CB 1.440 39.370 38.000 -0.115 0.000 1.345 106 I HN 0.436 nan 8.210 nan 0.000 0.461 107 E N 4.979 124.915 120.200 -0.441 0.000 2.227 107 E HA 0.571 4.921 4.350 -0.001 0.000 0.282 107 E C 0.248 176.634 176.600 -0.356 0.000 1.015 107 E CA -0.086 56.024 56.400 -0.483 0.000 0.823 107 E CB 1.780 30.956 29.700 -0.875 0.000 1.081 107 E HN 0.846 nan 8.360 nan 0.000 0.396 108 G N 2.804 111.490 108.800 -0.191 0.000 2.721 108 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 108 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 108 G C -0.560 174.287 174.900 -0.087 0.000 1.236 108 G CA -0.824 44.213 45.100 -0.105 0.000 0.786 108 G HN 0.440 nan 8.290 nan 0.000 0.616 109 K N -0.039 120.328 120.400 -0.055 0.000 2.561 109 K HA 0.377 4.697 4.320 -0.001 0.000 0.280 109 K C 0.799 177.372 176.600 -0.045 0.000 0.975 109 K CA 1.140 57.401 56.287 -0.045 0.000 1.024 109 K CB 0.540 33.022 32.500 -0.029 0.000 0.883 109 K HN 1.672 nan 8.250 nan 0.000 0.496 110 A N 3.213 126.007 122.820 -0.043 0.000 3.368 110 A HA 0.079 4.399 4.320 -0.001 0.000 0.211 110 A C -0.575 176.988 177.584 -0.033 0.000 1.004 110 A CA -0.643 51.370 52.037 -0.040 0.000 1.059 110 A CB 0.188 19.157 19.000 -0.051 0.000 1.298 110 A HN 0.598 nan 8.150 nan 0.000 0.613 111 E N 1.181 121.364 120.200 -0.027 0.000 2.458 111 E HA -0.059 4.290 4.350 -0.001 0.000 0.264 111 E C 0.283 176.870 176.600 -0.021 0.000 1.097 111 E CA 0.207 56.594 56.400 -0.023 0.000 0.973 111 E CB 0.608 30.297 29.700 -0.018 0.000 0.963 111 E HN 0.546 nan 8.360 nan 0.000 0.451 112 K N 0.249 120.638 120.400 -0.018 0.000 2.453 112 K HA 0.009 4.329 4.320 -0.001 0.000 0.280 112 K C 0.831 177.423 176.600 -0.013 0.000 1.045 112 K CA 1.030 57.307 56.287 -0.016 0.000 1.059 112 K CB -0.218 32.273 32.500 -0.014 0.000 0.901 112 K HN 0.676 nan 8.250 nan 0.000 0.475 113 G N 2.792 111.584 108.800 -0.014 0.000 2.179 113 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.260 113 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.260 113 G C -0.149 174.745 174.900 -0.011 0.000 0.977 113 G CA 0.264 45.358 45.100 -0.011 0.000 0.641 113 G HN 0.681 nan 8.290 nan 0.000 0.533 114 Q N 0.424 120.216 119.800 -0.014 0.000 2.327 114 Q HA 0.397 4.736 4.340 -0.001 0.000 0.254 114 Q C 0.180 176.169 176.000 -0.017 0.000 0.952 114 Q CA 0.077 55.872 55.803 -0.013 0.000 0.884 114 Q CB 0.727 29.457 28.738 -0.014 0.000 1.224 114 Q HN 0.360 nan 8.270 nan 0.000 0.422 115 K N 1.797 122.189 120.400 -0.013 0.000 2.316 115 K HA 0.287 4.606 4.320 -0.001 0.000 0.289 115 K C -0.862 175.718 176.600 -0.032 0.000 1.070 115 K CA -0.205 56.070 56.287 -0.020 0.000 0.928 115 K CB 0.728 33.226 32.500 -0.003 0.000 1.039 115 K HN 0.259 nan 8.250 nan 0.000 0.480 116 V N 3.328 123.207 119.914 -0.059 0.000 2.680 116 V HA 0.353 4.472 4.120 -0.001 0.000 0.309 116 V C -0.403 175.612 176.094 -0.132 0.000 1.052 116 V CA -1.012 61.246 62.300 -0.070 0.000 0.908 116 V CB 2.124 33.913 31.823 -0.058 0.000 1.001 116 V HN 0.406 nan 8.190 nan 0.000 0.431 117 V N 4.413 124.257 119.914 -0.117 0.000 2.444 117 V HA 0.423 4.543 4.120 -0.001 0.000 0.294 117 V C -0.154 175.889 176.094 -0.084 0.000 1.022 117 V CA -0.632 61.562 62.300 -0.177 0.000 0.850 117 V CB 1.940 33.690 31.823 -0.122 0.000 0.992 117 V HN 0.627 nan 8.190 nan 0.000 0.426 118 V N 5.684 125.543 119.914 -0.092 0.000 2.546 118 V HA 0.354 4.474 4.120 -0.001 0.000 0.284 118 V C 0.068 176.164 176.094 0.005 0.000 1.050 118 V CA -0.361 61.919 62.300 -0.033 0.000 0.981 118 V CB 1.706 33.506 31.823 -0.038 0.000 0.990 118 V HN 0.597 nan 8.190 nan 0.000 0.474 119 V N 4.654 124.583 119.914 0.025 0.000 2.357 119 V HA 0.474 4.594 4.120 -0.001 0.000 0.284 119 V C 0.008 176.121 176.094 0.031 0.000 1.018 119 V CA -0.486 61.841 62.300 0.045 0.000 0.841 119 V CB 1.431 33.296 31.823 0.070 0.000 0.991 119 V HN 0.847 nan 8.190 nan 0.000 0.437 120 E N 2.735 122.945 120.200 0.016 0.000 2.263 120 E HA 0.349 4.699 4.350 -0.001 0.000 0.264 120 E C -0.202 176.373 176.600 -0.042 0.000 0.923 120 E CA -0.398 55.997 56.400 -0.009 0.000 0.802 120 E CB 2.445 32.133 29.700 -0.020 0.000 1.228 120 E HN 0.819 nan 8.360 nan 0.000 0.417 121 D N 0.584 120.949 120.400 -0.059 0.000 2.379 121 D HA 0.067 4.707 4.640 -0.001 0.000 0.218 121 D C 0.503 176.756 176.300 -0.078 0.000 1.006 121 D CA 0.059 53.992 54.000 -0.112 0.000 0.893 121 D CB 0.657 41.398 40.800 -0.099 0.000 1.019 121 D HN 0.118 nan 8.370 nan 0.000 0.503 122 L N 0.401 121.577 121.223 -0.079 0.000 2.482 122 L HA 0.452 4.792 4.340 -0.001 0.000 0.263 122 L C -2.045 174.750 176.870 -0.125 0.000 0.957 122 L CA -0.827 53.945 54.840 -0.113 0.000 0.836 122 L CB 2.482 44.445 42.059 -0.160 0.000 1.324 122 L HN -0.144 nan 8.230 nan 0.000 0.406 123 I N 4.279 124.751 120.570 -0.163 0.000 2.437 123 I HA 0.350 4.520 4.170 -0.001 0.000 0.279 123 I C 0.670 176.716 176.117 -0.117 0.000 1.028 123 I CA -0.045 61.181 61.300 -0.123 0.000 1.142 123 I CB 1.027 38.963 38.000 -0.107 0.000 1.266 123 I HN 0.864 nan 8.210 nan 0.000 0.461 124 S N 3.712 119.390 115.700 -0.036 0.000 2.783 124 S HA -0.013 4.456 4.470 -0.001 0.000 0.205 124 S C 1.534 176.187 174.600 0.089 0.000 0.910 124 S CA 0.861 59.154 58.200 0.154 0.000 0.861 124 S CB -0.088 63.245 63.200 0.222 0.000 0.830 124 S HN 0.570 nan 8.310 nan 0.000 0.630 125 T N -2.338 112.240 114.554 0.040 0.000 3.051 125 T HA 0.460 4.810 4.350 -0.001 0.000 0.255 125 T C 1.694 176.391 174.700 -0.006 0.000 1.085 125 T CA 0.934 63.047 62.100 0.021 0.000 1.109 125 T CB -0.272 68.610 68.868 0.024 0.000 0.921 125 T HN 1.483 nan 8.240 nan 0.000 0.488 126 G N 0.482 109.271 108.800 -0.018 0.000 2.159 126 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.256 126 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.256 126 G C 1.105 175.991 174.900 -0.023 0.000 0.977 126 G CA 0.157 45.240 45.100 -0.028 0.000 0.652 126 G HN 0.910 nan 8.290 nan 0.000 0.531 127 G N 0.986 109.777 108.800 -0.016 0.000 2.421 127 G HA2 0.022 3.982 3.960 -0.001 0.000 0.216 127 G HA3 0.022 3.982 3.960 -0.001 0.000 0.216 127 G C 2.165 177.057 174.900 -0.014 0.000 1.171 127 G CA 2.337 47.429 45.100 -0.012 0.000 0.775 127 G HN 1.588 nan 8.290 nan 0.000 0.543 128 S N 1.395 117.085 115.700 -0.017 0.000 2.355 128 S HA 0.145 4.614 4.470 -0.001 0.000 0.222 128 S C 2.659 177.250 174.600 -0.015 0.000 1.031 128 S CA 1.524 59.715 58.200 -0.015 0.000 0.993 128 S CB -0.651 62.537 63.200 -0.019 0.000 0.859 128 S HN 0.610 nan 8.310 nan 0.000 0.453 129 A N 2.278 125.085 122.820 -0.022 0.000 1.908 129 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 129 A C 2.257 179.827 177.584 -0.023 0.000 1.181 129 A CA 1.660 53.683 52.037 -0.023 0.000 0.627 129 A CB -0.780 18.203 19.000 -0.029 0.000 0.818 129 A HN 0.524 nan 8.150 nan 0.000 0.445 130 I N -0.033 120.524 120.570 -0.023 0.000 2.315 130 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 130 I C 2.480 178.587 176.117 -0.018 0.000 1.117 130 I CA 1.866 63.153 61.300 -0.022 0.000 1.404 130 I CB -1.996 35.992 38.000 -0.021 0.000 1.071 130 I HN 0.246 nan 8.210 nan 0.000 0.419 131 T N 0.279 114.825 114.554 -0.013 0.000 2.720 131 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 131 T C 2.125 176.819 174.700 -0.010 0.000 1.037 131 T CA 1.715 63.809 62.100 -0.010 0.000 1.144 131 T CB -0.615 68.250 68.868 -0.005 0.000 0.864 131 T HN 0.465 nan 8.240 nan 0.000 0.444 132 C N 1.255 120.550 119.300 -0.009 0.000 2.429 132 C HA -0.033 4.427 4.460 -0.001 0.000 0.277 132 C C 2.750 177.729 174.990 -0.018 0.000 1.262 132 C CA 0.468 59.482 59.018 -0.008 0.000 1.733 132 C CB -1.290 26.448 27.740 -0.002 0.000 2.010 132 C HN 0.384 nan 8.230 nan 0.000 0.483 133 V N 1.217 121.117 119.914 -0.024 0.000 2.343 133 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 133 V C 2.709 178.786 176.094 -0.028 0.000 1.051 133 V CA 2.196 64.477 62.300 -0.032 0.000 1.036 133 V CB -0.743 31.059 31.823 -0.036 0.000 0.654 133 V HN 0.541 nan 8.190 nan 0.000 0.451 134 E N 0.442 120.629 120.200 -0.023 0.000 2.023 134 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 134 E C 2.451 179.038 176.600 -0.022 0.000 1.003 134 E CA 1.670 58.058 56.400 -0.021 0.000 0.809 134 E CB -0.794 28.896 29.700 -0.016 0.000 0.755 134 E HN 0.525 nan 8.360 nan 0.000 0.449 135 A N 1.569 124.377 122.820 -0.021 0.000 1.915 135 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 135 A C 2.467 180.033 177.584 -0.029 0.000 1.198 135 A CA 1.976 53.999 52.037 -0.024 0.000 0.647 135 A CB -1.029 17.956 19.000 -0.025 0.000 0.825 135 A HN 0.230 nan 8.150 nan 0.000 0.456 136 L N -1.655 119.550 121.223 -0.030 0.000 2.017 136 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 136 L C 2.926 179.777 176.870 -0.031 0.000 1.073 136 L CA 1.843 56.663 54.840 -0.034 0.000 0.745 136 L CB -0.535 41.501 42.059 -0.038 0.000 0.894 136 L HN 0.372 nan 8.230 nan 0.000 0.432 137 R N 0.015 120.498 120.500 -0.029 0.000 2.092 137 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 137 R C 2.092 178.379 176.300 -0.022 0.000 1.119 137 R CA 1.179 57.264 56.100 -0.025 0.000 0.970 137 R CB -0.215 30.071 30.300 -0.023 0.000 0.864 137 R HN 0.463 nan 8.270 nan 0.000 0.440 138 E N 0.221 120.408 120.200 -0.022 0.000 2.268 138 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 138 E C 1.569 178.156 176.600 -0.021 0.000 0.995 138 E CA 0.860 57.248 56.400 -0.020 0.000 0.836 138 E CB 0.102 29.791 29.700 -0.019 0.000 0.763 138 E HN 0.340 nan 8.360 nan 0.000 0.491 139 A N 0.263 123.068 122.820 -0.025 0.000 2.178 139 A HA 0.279 4.598 4.320 -0.001 0.000 0.211 139 A C 1.627 179.197 177.584 -0.024 0.000 1.157 139 A CA 0.778 52.799 52.037 -0.027 0.000 0.780 139 A CB 0.119 19.099 19.000 -0.033 0.000 0.828 139 A HN 0.295 nan 8.150 nan 0.000 0.476 140 G N -1.882 106.905 108.800 -0.022 0.000 2.135 140 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.183 140 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.183 140 G C 0.005 174.893 174.900 -0.021 0.000 1.004 140 G CA -0.196 44.893 45.100 -0.019 0.000 0.677 140 G HN 0.562 nan 8.290 nan 0.000 0.512 141 C N 0.310 119.596 119.300 -0.025 0.000 2.405 141 C HA 0.652 5.112 4.460 -0.001 0.000 0.365 141 C C 0.795 175.768 174.990 -0.028 0.000 1.233 141 C CA -0.550 58.452 59.018 -0.027 0.000 2.230 141 C CB 1.412 29.132 27.740 -0.033 0.000 2.443 141 C HN 0.573 nan 8.230 nan 0.000 0.556 142 E N 1.306 121.489 120.200 -0.028 0.000 2.046 142 E HA 0.349 4.698 4.350 -0.001 0.000 0.279 142 E C -1.078 175.492 176.600 -0.049 0.000 0.989 142 E CA -0.219 56.163 56.400 -0.029 0.000 0.798 142 E CB 0.620 30.309 29.700 -0.017 0.000 1.086 142 E HN 0.552 nan 8.360 nan 0.000 0.399 143 V N 7.552 127.430 119.914 -0.060 0.000 2.370 143 V HA 0.006 4.126 4.120 -0.001 0.000 0.257 143 V C 1.477 177.491 176.094 -0.133 0.000 1.064 143 V CA 0.066 62.307 62.300 -0.099 0.000 0.975 143 V CB 0.395 32.167 31.823 -0.085 0.000 1.067 143 V HN 0.875 nan 8.190 nan 0.000 0.485 144 L N 3.949 125.048 121.223 -0.207 0.000 1.994 144 L HA 0.138 4.477 4.340 -0.001 0.000 0.208 144 L C 1.305 177.896 176.870 -0.465 0.000 1.071 144 L CA 1.807 56.486 54.840 -0.269 0.000 0.745 144 L CB -0.318 41.542 42.059 -0.332 0.000 0.892 144 L HN 0.821 nan 8.230 nan 0.000 0.431 145 G N -1.429 106.893 108.800 -0.797 0.000 2.341 145 G HA2 0.442 4.402 3.960 -0.001 0.000 0.299 145 G HA3 0.442 4.402 3.960 -0.001 0.000 0.299 145 G C -1.790 172.846 174.900 -0.441 0.000 1.274 145 G CA -0.722 44.014 45.100 -0.606 0.000 0.853 145 G HN -0.073 nan 8.290 nan 0.000 0.493 146 I N 0.280 120.812 120.570 -0.063 0.000 2.608 146 I HA 0.615 4.785 4.170 -0.001 0.000 0.295 146 I C -0.329 175.919 176.117 0.218 0.000 1.049 146 I CA -1.361 59.958 61.300 0.032 0.000 1.063 146 I CB 2.294 40.299 38.000 0.008 0.000 1.248 146 I HN 0.549 nan 8.210 nan 0.000 0.424 147 V N 1.743 121.761 119.914 0.174 0.000 2.588 147 V HA 0.875 4.995 4.120 -0.001 0.000 0.304 147 V C -0.285 175.866 176.094 0.095 0.000 1.042 147 V CA -0.358 62.060 62.300 0.198 0.000 0.877 147 V CB 1.366 33.334 31.823 0.241 0.000 0.996 147 V HN 0.848 nan 8.190 nan 0.000 0.425 148 S N 3.582 119.322 115.700 0.067 0.000 2.632 148 S HA 0.675 5.145 4.470 -0.001 0.000 0.289 148 S C 0.507 175.117 174.600 0.016 0.000 1.115 148 S CA -0.880 57.329 58.200 0.015 0.000 0.889 148 S CB 1.928 65.118 63.200 -0.017 0.000 1.116 148 S HN 0.650 nan 8.310 nan 0.000 0.486 149 I N -0.371 120.189 120.570 -0.017 0.000 2.353 149 I HA 0.205 4.374 4.170 -0.001 0.000 0.248 149 I C 0.271 176.470 176.117 0.136 0.000 1.119 149 I CA 1.226 62.528 61.300 0.004 0.000 1.417 149 I CB -0.004 37.934 38.000 -0.103 0.000 1.078 149 I HN 0.569 nan 8.210 nan 0.000 0.421 150 F N -0.827 119.057 119.950 -0.111 0.000 2.668 150 F HA 0.492 5.019 4.527 -0.001 0.000 0.309 150 F C -0.590 175.115 175.800 -0.157 0.000 1.117 150 F CA -0.621 57.310 58.000 -0.115 0.000 0.951 150 F CB 1.957 40.870 39.000 -0.144 0.000 1.323 150 F HN -0.411 nan 8.300 nan 0.000 0.451 151 T N 2.414 116.491 114.554 -0.796 0.000 2.956 151 T HA 0.364 4.713 4.350 -0.001 0.000 0.312 151 T C -0.539 173.777 174.700 -0.641 0.000 1.151 151 T CA -0.176 61.591 62.100 -0.555 0.000 1.024 151 T CB 0.821 69.509 68.868 -0.299 0.000 1.140 151 T HN 0.477 nan 8.240 nan 0.000 0.473 152 Y N 1.639 121.835 120.300 -0.173 0.000 2.511 152 Y HA 0.290 4.839 4.550 -0.000 0.000 0.279 152 Y C 1.558 177.391 175.900 -0.113 0.000 1.157 152 Y CA 0.147 58.247 58.100 -0.001 0.000 1.300 152 Y CB -0.264 38.325 38.460 0.215 0.000 1.052 152 Y HN 0.821 nan 8.280 nan 0.000 0.529 153 E N -0.214 119.973 120.200 -0.021 0.000 2.513 153 E HA -0.235 4.115 4.350 -0.001 0.000 0.257 153 E C -0.652 175.885 176.600 -0.106 0.000 1.098 153 E CA 0.071 56.428 56.400 -0.073 0.000 0.752 153 E CB -2.045 27.617 29.700 -0.063 0.000 1.324 153 E HN 0.401 nan 8.360 nan 0.000 0.403 154 L N 0.658 121.832 121.223 -0.081 0.000 2.426 154 L HA 0.049 4.389 4.340 -0.001 0.000 0.271 154 L C 1.968 178.764 176.870 -0.123 0.000 1.169 154 L CA 0.024 54.774 54.840 -0.150 0.000 0.836 154 L CB 0.480 42.475 42.059 -0.106 0.000 1.112 154 L HN 0.053 nan 8.230 nan 0.000 0.465 155 E N 2.847 122.960 120.200 -0.145 0.000 2.085 155 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 155 E C 1.947 178.497 176.600 -0.082 0.000 0.994 155 E CA 1.953 58.289 56.400 -0.107 0.000 0.801 155 E CB 0.008 29.643 29.700 -0.109 0.000 0.743 155 E HN 0.723 nan 8.360 nan 0.000 0.453 156 A N 0.196 122.967 122.820 -0.082 0.000 1.948 156 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 156 A C 2.479 180.037 177.584 -0.043 0.000 1.177 156 A CA 2.139 54.143 52.037 -0.054 0.000 0.636 156 A CB -1.447 17.527 19.000 -0.043 0.000 0.815 156 A HN 0.441 nan 8.150 nan 0.000 0.449 157 G N -0.553 108.220 108.800 -0.044 0.000 2.404 157 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.215 157 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.215 157 G C 1.661 176.529 174.900 -0.053 0.000 1.174 157 G CA 0.995 46.071 45.100 -0.040 0.000 0.780 157 G HN 0.590 nan 8.290 nan 0.000 0.537 158 K N 0.528 120.890 120.400 -0.064 0.000 2.097 158 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 158 K C 2.404 178.970 176.600 -0.057 0.000 1.049 158 K CA 1.328 57.574 56.287 -0.069 0.000 0.933 158 K CB -0.137 32.319 32.500 -0.073 0.000 0.717 158 K HN 0.407 nan 8.250 nan 0.000 0.442 159 E N 0.989 121.159 120.200 -0.050 0.000 2.077 159 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 159 E C 1.901 178.479 176.600 -0.036 0.000 0.989 159 E CA 1.171 57.547 56.400 -0.041 0.000 0.800 159 E CB 0.030 29.707 29.700 -0.038 0.000 0.746 159 E HN 0.248 nan 8.360 nan 0.000 0.452 160 K N 0.581 120.960 120.400 -0.035 0.000 2.097 160 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 160 K C 2.230 178.810 176.600 -0.033 0.000 1.050 160 K CA 0.873 57.142 56.287 -0.030 0.000 0.938 160 K CB -0.100 32.384 32.500 -0.027 0.000 0.718 160 K HN 0.125 nan 8.250 nan 0.000 0.442 161 L N 1.003 122.200 121.223 -0.042 0.000 2.093 161 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 161 L C 2.417 179.263 176.870 -0.040 0.000 1.085 161 L CA 0.966 55.779 54.840 -0.045 0.000 0.755 161 L CB -0.413 41.608 42.059 -0.063 0.000 0.904 161 L HN 0.178 nan 8.230 nan 0.000 0.435 162 E N 0.573 120.749 120.200 -0.040 0.000 2.031 162 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 162 E C 2.325 178.910 176.600 -0.025 0.000 0.994 162 E CA 1.523 57.903 56.400 -0.033 0.000 0.800 162 E CB -0.156 29.524 29.700 -0.034 0.000 0.752 162 E HN 0.458 nan 8.360 nan 0.000 0.447 163 A N 1.343 124.149 122.820 -0.024 0.000 1.902 163 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 163 A C 2.333 179.907 177.584 -0.017 0.000 1.181 163 A CA 2.021 54.047 52.037 -0.019 0.000 0.623 163 A CB -0.478 18.511 19.000 -0.018 0.000 0.818 163 A HN 0.259 nan 8.150 nan 0.000 0.443 164 A N -1.157 121.651 122.820 -0.020 0.000 2.168 164 A HA 0.109 4.428 4.320 -0.001 0.000 0.215 164 A C 1.037 178.611 177.584 -0.017 0.000 1.152 164 A CA 1.042 53.068 52.037 -0.019 0.000 0.716 164 A CB -0.526 18.460 19.000 -0.023 0.000 0.794 164 A HN 0.831 nan 8.150 nan 0.000 0.465 165 N N -1.252 117.438 118.700 -0.016 0.000 2.727 165 N HA -0.142 4.598 4.740 -0.001 0.000 0.251 165 N C -1.049 174.456 175.510 -0.007 0.000 1.040 165 N CA 0.964 54.008 53.050 -0.010 0.000 0.712 165 N CB -1.666 36.818 38.487 -0.005 0.000 0.912 165 N HN 0.224 nan 8.380 nan 0.000 0.545 166 V N 0.379 120.284 119.914 -0.015 0.000 2.588 166 V HA 0.840 4.959 4.120 -0.001 0.000 0.304 166 V C 0.605 176.694 176.094 -0.007 0.000 1.042 166 V CA -0.663 61.630 62.300 -0.012 0.000 0.877 166 V CB 1.680 33.486 31.823 -0.029 0.000 0.996 166 V HN 0.502 nan 8.190 nan 0.000 0.425 167 A N 3.232 126.080 122.820 0.048 0.000 2.354 167 A HA 0.772 5.092 4.320 -0.001 0.000 0.269 167 A C 0.176 177.790 177.584 0.050 0.000 1.109 167 A CA -0.095 51.978 52.037 0.060 0.000 0.800 167 A CB 0.960 20.127 19.000 0.279 0.000 1.045 167 A HN 0.906 nan 8.150 nan 0.000 0.489 168 S N 0.751 116.319 115.700 -0.220 0.000 2.547 168 S HA 0.735 5.205 4.470 -0.001 0.000 0.281 168 S C -1.732 172.542 174.600 -0.543 0.000 1.118 168 S CA -0.405 57.685 58.200 -0.183 0.000 0.947 168 S CB 0.601 63.718 63.200 -0.137 0.000 1.053 168 S HN 0.530 nan 8.310 nan 0.000 0.482 169 Y N 1.306 121.596 120.300 -0.016 0.000 2.421 169 Y HA 0.553 5.103 4.550 -0.001 0.000 0.339 169 Y C 0.189 176.070 175.900 -0.033 0.000 0.996 169 Y CA -0.691 57.352 58.100 -0.096 0.000 1.046 169 Y CB 2.426 40.735 38.460 -0.251 0.000 1.226 169 Y HN 0.569 nan 8.280 nan 0.000 0.445 170 S N 2.614 118.366 115.700 0.087 0.000 2.568 170 S HA 0.456 4.926 4.470 -0.001 0.000 0.302 170 S C 0.779 175.425 174.600 0.076 0.000 1.082 170 S CA -0.863 57.369 58.200 0.052 0.000 1.009 170 S CB 1.409 64.588 63.200 -0.036 0.000 1.069 170 S HN 0.722 nan 8.310 nan 0.000 0.500 171 L N 0.931 122.203 121.223 0.082 0.000 2.141 171 L HA 0.060 4.399 4.340 -0.001 0.000 0.209 171 L C 1.171 178.104 176.870 0.105 0.000 1.094 171 L CA 0.915 55.809 54.840 0.090 0.000 0.763 171 L CB -0.043 42.065 42.059 0.081 0.000 0.908 171 L HN 0.602 nan 8.230 nan 0.000 0.437 172 S N -1.601 114.178 115.700 0.132 0.000 2.625 172 S HA 0.487 4.957 4.470 -0.001 0.000 0.271 172 S C -2.025 172.599 174.600 0.040 0.000 1.161 172 S CA -0.856 57.448 58.200 0.173 0.000 0.820 172 S CB 1.753 65.133 63.200 0.300 0.000 1.137 172 S HN 0.305 nan 8.310 nan 0.000 0.470 173 D N -0.072 120.317 120.400 -0.019 0.000 2.643 173 D HA 0.245 4.885 4.640 -0.001 0.000 0.283 173 D C 0.441 176.684 176.300 -0.096 0.000 1.242 173 D CA -0.654 53.103 54.000 -0.405 0.000 0.863 173 D CB -0.221 40.453 40.800 -0.210 0.000 1.382 173 D HN 0.418 nan 8.370 nan 0.000 0.444 174 Y N 0.911 121.060 120.300 -0.253 0.000 2.102 174 Y HA -0.289 4.260 4.550 -0.001 0.000 0.280 174 Y C 2.235 178.225 175.900 0.150 0.000 1.178 174 Y CA 2.864 61.046 58.100 0.137 0.000 1.146 174 Y CB -0.266 38.294 38.460 0.168 0.000 0.968 174 Y HN 0.386 nan 8.280 nan 0.000 0.504 175 S N -0.008 115.845 115.700 0.255 0.000 2.356 175 S HA -0.209 4.260 4.470 -0.001 0.000 0.223 175 S C 2.264 176.917 174.600 0.088 0.000 1.032 175 S CA 1.017 59.313 58.200 0.160 0.000 1.005 175 S CB -0.872 62.410 63.200 0.136 0.000 0.867 175 S HN 0.640 nan 8.310 nan 0.000 0.449 176 A N 1.520 124.396 122.820 0.093 0.000 1.883 176 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 176 A C 2.148 179.779 177.584 0.077 0.000 1.186 176 A CA 1.543 53.629 52.037 0.082 0.000 0.624 176 A CB -0.811 18.246 19.000 0.095 0.000 0.822 176 A HN 0.413 nan 8.150 nan 0.000 0.444 177 L N -0.170 121.126 121.223 0.122 0.000 2.012 177 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 177 L C 2.473 179.335 176.870 -0.012 0.000 1.073 177 L CA 2.900 57.785 54.840 0.076 0.000 0.748 177 L CB -1.135 41.015 42.059 0.153 0.000 0.891 177 L HN 0.390 nan 8.230 nan 0.000 0.431 178 T N -0.615 113.902 114.554 -0.062 0.000 2.622 178 T HA -0.276 4.074 4.350 -0.001 0.000 0.266 178 T C 1.740 176.428 174.700 -0.020 0.000 1.047 178 T CA 1.798 63.849 62.100 -0.082 0.000 1.159 178 T CB -0.322 68.487 68.868 -0.097 0.000 0.863 178 T HN 0.530 nan 8.240 nan 0.000 0.422 179 E N 0.355 120.559 120.200 0.006 0.000 2.085 179 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 179 E C 2.211 178.814 176.600 0.004 0.000 0.994 179 E CA 1.157 57.565 56.400 0.014 0.000 0.801 179 E CB -0.119 29.596 29.700 0.025 0.000 0.743 179 E HN 0.270 nan 8.360 nan 0.000 0.453 180 V N 1.112 121.026 119.914 0.000 0.000 2.295 180 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 180 V C 2.467 178.548 176.094 -0.021 0.000 1.049 180 V CA 1.801 64.094 62.300 -0.012 0.000 1.024 180 V CB -0.792 31.021 31.823 -0.017 0.000 0.648 180 V HN 0.461 nan 8.190 nan 0.000 0.447 181 A N -0.050 122.756 122.820 -0.023 0.000 1.933 181 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 181 A C 2.413 179.990 177.584 -0.012 0.000 1.175 181 A CA 2.153 54.176 52.037 -0.023 0.000 0.628 181 A CB -0.738 18.247 19.000 -0.025 0.000 0.814 181 A HN 0.572 nan 8.150 nan 0.000 0.444 182 A N -0.118 122.698 122.820 -0.006 0.000 1.873 182 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 182 A C 1.897 179.481 177.584 0.000 0.000 1.186 182 A CA 1.609 53.647 52.037 0.002 0.000 0.616 182 A CB -0.592 18.413 19.000 0.009 0.000 0.823 182 A HN 0.624 nan 8.150 nan 0.000 0.442 183 E N -0.097 120.101 120.200 -0.003 0.000 2.118 183 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 183 E C 1.776 178.370 176.600 -0.009 0.000 0.992 183 E CA 1.493 57.890 56.400 -0.005 0.000 0.804 183 E CB -0.166 29.530 29.700 -0.007 0.000 0.741 183 E HN 0.584 nan 8.360 nan 0.000 0.458 184 K N -0.744 119.648 120.400 -0.014 0.000 2.459 184 K HA 0.048 4.368 4.320 -0.001 0.000 0.193 184 K C 1.053 177.647 176.600 -0.011 0.000 1.030 184 K CA 0.482 56.759 56.287 -0.018 0.000 1.026 184 K CB 0.534 33.018 32.500 -0.028 0.000 0.809 184 K HN 0.255 nan 8.250 nan 0.000 0.504 185 G N 1.543 110.340 108.800 -0.005 0.000 2.143 185 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.249 185 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.249 185 G C 0.737 175.638 174.900 0.002 0.000 0.981 185 G CA 0.185 45.285 45.100 -0.000 0.000 0.665 185 G HN 0.292 nan 8.290 nan 0.000 0.528 186 I N 0.411 120.981 120.570 0.000 0.000 2.493 186 I HA 0.102 4.272 4.170 -0.001 0.000 0.254 186 I C 1.617 177.743 176.117 0.015 0.000 1.160 186 I CA 1.558 62.862 61.300 0.007 0.000 1.445 186 I CB -0.185 37.815 38.000 0.000 0.000 1.086 186 I HN 0.558 nan 8.210 nan 0.000 0.433 187 I N -2.722 117.856 120.570 0.013 0.000 2.865 187 I HA 0.754 4.923 4.170 -0.001 0.000 0.302 187 I C 0.040 176.168 176.117 0.018 0.000 1.140 187 I CA -0.892 60.419 61.300 0.019 0.000 1.021 187 I CB 1.761 39.774 38.000 0.020 0.000 1.233 187 I HN -0.180 nan 8.210 nan 0.000 0.427 188 G N 1.742 110.556 108.800 0.023 0.000 2.795 188 G HA2 0.313 4.273 3.960 -0.001 0.000 0.267 188 G HA3 0.313 4.273 3.960 -0.001 0.000 0.267 188 G C 0.069 174.986 174.900 0.029 0.000 1.362 188 G CA -0.239 44.875 45.100 0.022 0.000 1.048 188 G HN 0.746 nan 8.290 nan 0.000 0.547 189 Q N -0.569 119.247 119.800 0.027 0.000 1.975 189 Q HA -0.095 4.245 4.340 -0.001 0.000 0.205 189 Q C 2.767 178.791 176.000 0.041 0.000 0.990 189 Q CA 3.018 58.840 55.803 0.032 0.000 0.845 189 Q CB -0.858 27.896 28.738 0.026 0.000 0.913 189 Q HN 0.582 nan 8.270 nan 0.000 0.420 190 A N 0.276 123.120 122.820 0.040 0.000 1.883 190 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 190 A C 1.982 179.607 177.584 0.069 0.000 1.186 190 A CA 1.929 53.995 52.037 0.050 0.000 0.624 190 A CB -0.816 18.207 19.000 0.039 0.000 0.822 190 A HN 0.597 nan 8.150 nan 0.000 0.444 191 E N -0.932 119.305 120.200 0.063 0.000 2.085 191 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 191 E C 2.029 178.682 176.600 0.088 0.000 0.994 191 E CA 1.637 58.084 56.400 0.078 0.000 0.801 191 E CB -0.373 29.361 29.700 0.057 0.000 0.743 191 E HN 0.608 nan 8.360 nan 0.000 0.453 192 T N 0.936 115.532 114.554 0.070 0.000 2.803 192 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 192 T C 1.749 176.512 174.700 0.105 0.000 1.052 192 T CA 1.286 63.429 62.100 0.073 0.000 1.136 192 T CB -0.053 68.848 68.868 0.055 0.000 0.864 192 T HN 0.124 nan 8.240 nan 0.000 0.467 193 K N 1.027 121.491 120.400 0.107 0.000 2.031 193 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 193 K C 2.216 178.921 176.600 0.174 0.000 1.049 193 K CA 0.988 57.349 56.287 0.123 0.000 0.939 193 K CB 0.006 32.567 32.500 0.101 0.000 0.717 193 K HN 0.181 nan 8.250 nan 0.000 0.438 194 K N 0.734 121.253 120.400 0.200 0.000 2.074 194 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 194 K C 2.116 178.899 176.600 0.304 0.000 1.048 194 K CA 1.557 58.033 56.287 0.315 0.000 0.926 194 K CB -0.201 32.512 32.500 0.355 0.000 0.713 194 K HN 0.174 nan 8.250 nan 0.000 0.444 195 L N 0.968 122.327 121.223 0.227 0.000 2.083 195 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 195 L C 2.502 179.617 176.870 0.408 0.000 1.083 195 L CA 1.325 56.331 54.840 0.276 0.000 0.752 195 L CB -0.349 41.809 42.059 0.165 0.000 0.899 195 L HN 0.261 nan 8.230 nan 0.000 0.433 196 Q N -0.278 119.693 119.800 0.285 0.000 2.083 196 Q HA -0.177 4.163 4.340 -0.001 0.000 0.198 196 Q C 2.081 178.173 176.000 0.154 0.000 0.969 196 Q CA 1.205 57.145 55.803 0.229 0.000 0.838 196 Q CB -0.022 28.813 28.738 0.162 0.000 0.900 196 Q HN 0.523 nan 8.270 nan 0.000 0.436 197 E N 0.012 120.319 120.200 0.178 0.000 2.110 197 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 197 E C 1.566 178.240 176.600 0.123 0.000 0.988 197 E CA 0.980 57.479 56.400 0.164 0.000 0.804 197 E CB -0.175 29.672 29.700 0.244 0.000 0.745 197 E HN 0.417 nan 8.360 nan 0.000 0.458 198 W N 2.127 123.355 121.300 -0.121 0.000 2.381 198 W HA -0.131 4.528 4.660 -0.001 0.000 0.301 198 W C 2.319 178.618 176.519 -0.366 0.000 1.205 198 W CA 1.391 58.456 57.345 -0.467 0.000 1.285 198 W CB -0.012 28.822 29.460 -1.043 0.000 1.133 198 W HN -0.160 nan 8.180 nan 0.000 0.521 199 R N 0.825 121.132 120.500 -0.322 0.000 2.091 199 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 199 R C 2.189 178.185 176.300 -0.505 0.000 1.136 199 R CA 2.047 57.767 56.100 -0.632 0.000 0.959 199 R CB -0.331 29.693 30.300 -0.461 0.000 0.856 199 R HN 0.182 nan 8.270 nan 0.000 0.437 200 K N -0.174 120.058 120.400 -0.280 0.000 1.985 200 K HA -0.097 4.223 4.320 -0.001 0.000 0.210 200 K C 0.211 176.673 176.600 -0.229 0.000 1.047 200 K CA 1.286 57.456 56.287 -0.194 0.000 0.932 200 K CB -0.059 32.388 32.500 -0.088 0.000 0.716 200 K HN 0.121 nan 8.250 nan 0.000 0.439 201 N N 0.248 118.811 118.700 -0.228 0.000 2.746 201 N HA 0.125 4.865 4.740 -0.001 0.000 0.250 201 N C -2.283 173.053 175.510 -0.291 0.000 1.146 201 N CA -1.496 51.437 53.050 -0.194 0.000 0.828 201 N CB 1.482 39.935 38.487 -0.056 0.000 1.158 201 N HN -0.022 nan 8.380 nan 0.000 0.519 202 P HA -0.024 nan 4.420 nan 0.000 0.222 202 P C 0.902 178.109 177.300 -0.155 0.000 1.153 202 P CA 0.574 63.216 63.100 -0.763 0.000 0.798 202 P CB 0.523 31.597 31.700 -1.043 0.000 0.796 203 A N -0.291 122.476 122.820 -0.089 0.000 2.014 203 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 203 A C 1.151 178.780 177.584 0.076 0.000 1.163 203 A CA 0.817 52.865 52.037 0.018 0.000 0.652 203 A CB -1.036 17.961 19.000 -0.004 0.000 0.808 203 A HN 0.134 nan 8.150 nan 0.000 0.449 204 D N 0.069 120.522 120.400 0.088 0.000 2.225 204 D HA 0.271 4.911 4.640 -0.001 0.000 0.248 204 D C -0.043 176.400 176.300 0.239 0.000 1.096 204 D CA -0.238 53.834 54.000 0.119 0.000 0.863 204 D CB 0.811 41.661 40.800 0.084 0.000 1.156 204 D HN 0.306 nan 8.370 nan 0.000 0.450 205 E N 2.327 122.594 120.200 0.112 0.000 2.311 205 E HA 0.187 4.537 4.350 -0.001 0.000 0.198 205 E C 0.611 177.097 176.600 -0.189 0.000 1.115 205 E CA -0.272 56.097 56.400 -0.051 0.000 1.140 205 E CB 0.454 30.097 29.700 -0.096 0.000 1.204 205 E HN 0.490 nan 8.360 nan 0.000 0.446 206 A N 1.292 124.098 122.820 -0.023 0.000 2.081 206 A HA -0.062 4.258 4.320 -0.001 0.000 0.214 206 A C 1.832 179.414 177.584 -0.004 0.000 1.158 206 A CA -0.072 51.950 52.037 -0.026 0.000 0.724 206 A CB -0.616 18.407 19.000 0.038 0.000 0.826 206 A HN 0.651 nan 8.150 nan 0.000 0.463 207 W N 0.305 121.643 121.300 0.063 0.000 2.421 207 W HA -0.095 4.565 4.660 -0.000 0.000 0.270 207 W C 1.181 177.739 176.519 0.065 0.000 1.233 207 W CA 0.762 58.161 57.345 0.090 0.000 1.226 207 W CB -0.850 28.716 29.460 0.177 0.000 1.121 207 W HN 0.278 nan 8.180 nan 0.000 0.579 208 I N 2.152 122.227 120.570 -0.826 0.000 2.133 208 I HA -0.188 3.982 4.170 -0.001 0.000 0.238 208 I C 1.919 177.848 176.117 -0.313 0.000 1.074 208 I CA 2.321 63.126 61.300 -0.825 0.000 1.342 208 I CB -0.945 36.512 38.000 -0.905 0.000 1.053 208 I HN -0.092 nan 8.210 nan 0.000 0.404 209 T N -1.083 113.333 114.554 -0.230 0.000 3.221 209 T HA 0.725 5.075 4.350 -0.001 0.000 0.246 209 T C -0.196 174.471 174.700 -0.054 0.000 0.952 209 T CA -0.480 61.549 62.100 -0.119 0.000 0.994 209 T CB -0.048 68.752 68.868 -0.113 0.000 1.127 209 T HN 0.265 nan 8.240 nan 0.000 0.549 210 A N 0.000 122.812 122.820 -0.013 0.000 2.254 210 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 210 A CA 0.000 52.055 52.037 0.029 0.000 0.836 210 A CB 0.000 19.034 19.000 0.056 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486