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 3lar_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDAEGLALLL PPVTLAALVD SWLREDCPGL NYAALVSGAG PSQAALWAKS DATA SEQUENCE PGVLAGQPFF DAIFTQLNCQ VSWFLPEGSK LVPVARVAEV RGPAHCLLLG DATA SEQUENCE ERVALNTLAR CSGIASAAAA AVEAARGAGW TGHVAGTRKT TPGFRLVEKY DATA SEQUENCE GLLVGGAASH RYDLXXLVMV KDNHVVAAGG VEKAVRAARQ AADFXXKVEV DATA SEQUENCE ECSSLQEAVQ AAEAGADLVL LDNFKPEELH PTATVLKAQF PSVAVEASGG DATA SEQUENCE ITLDNLPQFC GPHIDVISMG MLTQAAPALD FSLKLFAKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 D N 1.286 121.672 120.400 -0.024 0.000 2.364 2 D HA 0.386 5.020 4.640 -0.010 0.000 0.236 2 D C 1.103 177.384 176.300 -0.032 0.000 1.221 2 D CA 1.167 55.153 54.000 -0.023 0.000 0.891 2 D CB 1.156 41.946 40.800 -0.016 0.000 1.190 2 D HN 0.333 nan 8.370 nan 0.000 0.449 3 A N 1.797 124.596 122.820 -0.035 0.000 1.903 3 A HA -0.024 4.290 4.320 -0.010 0.000 0.213 3 A C 1.896 179.453 177.584 -0.045 0.000 1.185 3 A CA 1.084 53.091 52.037 -0.050 0.000 0.628 3 A CB -0.487 18.485 19.000 -0.046 0.000 0.830 3 A HN 0.638 nan 8.150 nan 0.000 0.446 4 E N -0.240 119.942 120.200 -0.030 0.000 2.045 4 E HA 0.095 4.440 4.350 -0.010 0.000 0.190 4 E C 1.920 178.518 176.600 -0.004 0.000 0.968 4 E CA 0.876 57.262 56.400 -0.023 0.000 0.813 4 E CB -0.661 29.024 29.700 -0.024 0.000 0.780 4 E HN 0.439 nan 8.360 nan 0.000 0.455 5 G N 0.674 109.472 108.800 -0.003 0.000 2.959 5 G HA2 -0.147 3.808 3.960 -0.010 0.000 0.203 5 G HA3 -0.147 3.808 3.960 -0.010 0.000 0.203 5 G C 0.985 175.896 174.900 0.018 0.000 1.176 5 G CA 0.076 45.179 45.100 0.004 0.000 0.860 5 G HN 0.076 nan 8.290 nan 0.000 0.507 6 L N 0.217 121.461 121.223 0.035 0.000 2.509 6 L HA 0.393 4.727 4.340 -0.010 0.000 0.222 6 L C 2.733 179.707 176.870 0.173 0.000 1.123 6 L CA 1.143 56.029 54.840 0.075 0.000 0.856 6 L CB -0.084 41.992 42.059 0.029 0.000 0.985 6 L HN 0.185 nan 8.230 nan 0.000 0.456 7 A N -0.728 122.169 122.820 0.128 0.000 2.015 7 A HA -0.110 4.205 4.320 -0.010 0.000 0.219 7 A C 2.018 179.597 177.584 -0.009 0.000 1.163 7 A CA 1.129 53.206 52.037 0.066 0.000 0.646 7 A CB -0.732 18.267 19.000 -0.002 0.000 0.806 7 A HN 0.418 nan 8.150 nan 0.000 0.448 8 L N -0.452 120.775 121.223 0.007 0.000 2.642 8 L HA -0.101 4.233 4.340 -0.010 0.000 0.236 8 L C 1.929 178.792 176.870 -0.012 0.000 1.169 8 L CA 0.243 55.075 54.840 -0.013 0.000 0.851 8 L CB -0.360 41.696 42.059 -0.005 0.000 0.968 8 L HN 0.406 nan 8.230 nan 0.000 0.453 9 L N -0.976 120.254 121.223 0.011 0.000 2.249 9 L HA 0.007 4.341 4.340 -0.010 0.000 0.207 9 L C 0.829 177.684 176.870 -0.025 0.000 1.090 9 L CA 0.113 54.965 54.840 0.020 0.000 0.802 9 L CB 0.076 42.190 42.059 0.092 0.000 0.947 9 L HN 0.148 nan 8.230 nan 0.000 0.453 10 L N 1.867 123.029 121.223 -0.101 0.000 2.433 10 L HA 0.135 4.470 4.340 -0.010 0.000 0.275 10 L C -2.008 174.772 176.870 -0.151 0.000 1.128 10 L CA -1.683 53.052 54.840 -0.175 0.000 0.875 10 L CB -0.235 41.585 42.059 -0.399 0.000 1.171 10 L HN -0.174 nan 8.230 nan 0.000 0.463 11 P HA 0.035 nan 4.420 nan 0.000 0.265 11 P C -1.729 175.501 177.300 -0.117 0.000 1.222 11 P CA -0.991 62.056 63.100 -0.089 0.000 0.767 11 P CB 0.339 32.001 31.700 -0.062 0.000 0.801 12 P HA -0.213 nan 4.420 nan 0.000 0.215 12 P C 1.183 178.418 177.300 -0.108 0.000 1.163 12 P CA 1.497 64.530 63.100 -0.111 0.000 0.894 12 P CB 0.036 31.686 31.700 -0.083 0.000 0.791 13 V N 0.169 120.031 119.914 -0.087 0.000 2.270 13 V HA -0.168 3.946 4.120 -0.010 0.000 0.245 13 V C 2.739 178.774 176.094 -0.098 0.000 1.043 13 V CA 2.637 64.887 62.300 -0.083 0.000 1.014 13 V CB -1.962 29.824 31.823 -0.062 0.000 0.645 13 V HN 0.168 nan 8.190 nan 0.000 0.447 14 T N 0.673 115.172 114.554 -0.093 0.000 2.833 14 T HA -0.110 4.234 4.350 -0.010 0.000 0.269 14 T C 1.922 176.538 174.700 -0.140 0.000 1.054 14 T CA 1.102 63.143 62.100 -0.098 0.000 1.135 14 T CB -0.240 68.586 68.868 -0.069 0.000 0.869 14 T HN 0.163 nan 8.240 nan 0.000 0.466 15 L N 1.249 122.375 121.223 -0.162 0.000 2.027 15 L HA -0.027 4.308 4.340 -0.010 0.000 0.206 15 L C 2.762 179.490 176.870 -0.236 0.000 1.074 15 L CA 2.153 56.859 54.840 -0.223 0.000 0.745 15 L CB -1.447 40.446 42.059 -0.276 0.000 0.898 15 L HN 0.269 nan 8.230 nan 0.000 0.433 16 A N -0.092 122.616 122.820 -0.187 0.000 1.883 16 A HA -0.194 4.121 4.320 -0.010 0.000 0.217 16 A C 2.450 179.917 177.584 -0.196 0.000 1.186 16 A CA 2.100 54.036 52.037 -0.169 0.000 0.624 16 A CB -0.917 18.010 19.000 -0.122 0.000 0.822 16 A HN 0.550 nan 8.150 nan 0.000 0.444 17 A N -0.933 121.779 122.820 -0.180 0.000 1.972 17 A HA -0.008 4.306 4.320 -0.010 0.000 0.219 17 A C 2.110 179.525 177.584 -0.281 0.000 1.169 17 A CA 1.749 53.676 52.037 -0.182 0.000 0.635 17 A CB -0.528 18.393 19.000 -0.132 0.000 0.810 17 A HN 0.585 nan 8.150 nan 0.000 0.446 18 L N -0.116 120.883 121.223 -0.374 0.000 1.988 18 L HA -0.081 4.253 4.340 -0.010 0.000 0.207 18 L C 2.428 178.630 176.870 -1.113 0.000 1.071 18 L CA 1.954 56.399 54.840 -0.659 0.000 0.744 18 L CB -0.747 40.969 42.059 -0.573 0.000 0.893 18 L HN 0.153 nan 8.230 nan 0.000 0.433 19 V N -0.056 119.339 119.914 -0.866 0.000 2.469 19 V HA -0.305 3.809 4.120 -0.010 0.000 0.251 19 V C 2.293 178.204 176.094 -0.305 0.000 1.064 19 V CA 1.867 63.822 62.300 -0.574 0.000 1.066 19 V CB -0.807 30.886 31.823 -0.215 0.000 0.667 19 V HN 0.521 nan 8.190 nan 0.000 0.461 20 D N 0.481 120.712 120.400 -0.283 0.000 2.097 20 D HA -0.163 4.471 4.640 -0.010 0.000 0.195 20 D C 2.367 178.588 176.300 -0.132 0.000 0.989 20 D CA 1.727 55.630 54.000 -0.162 0.000 0.827 20 D CB -0.112 40.603 40.800 -0.142 0.000 0.966 20 D HN 0.548 nan 8.370 nan 0.000 0.456 21 S N -0.876 114.702 115.700 -0.203 0.000 2.428 21 S HA -0.118 4.346 4.470 -0.010 0.000 0.230 21 S C 1.923 176.552 174.600 0.049 0.000 1.014 21 S CA 0.428 58.571 58.200 -0.094 0.000 0.957 21 S CB -0.678 62.461 63.200 -0.102 0.000 0.784 21 S HN 0.364 nan 8.310 nan 0.000 0.499 22 W N 1.614 122.927 121.300 0.023 0.000 2.418 22 W HA 0.301 4.956 4.660 -0.008 0.000 0.292 22 W C 2.115 178.629 176.519 -0.007 0.000 1.213 22 W CA -0.331 57.026 57.345 0.021 0.000 1.283 22 W CB -1.208 28.278 29.460 0.042 0.000 1.119 22 W HN 0.340 nan 8.180 nan 0.000 0.542 23 L N 0.139 121.473 121.223 0.184 0.000 2.093 23 L HA -0.131 4.203 4.340 -0.010 0.000 0.208 23 L C 2.522 179.428 176.870 0.059 0.000 1.085 23 L CA 1.262 56.153 54.840 0.085 0.000 0.755 23 L CB -0.642 41.432 42.059 0.025 0.000 0.904 23 L HN -0.110 nan 8.230 nan 0.000 0.435 24 R N -0.354 120.177 120.500 0.051 0.000 2.276 24 R HA -0.128 4.206 4.340 -0.010 0.000 0.203 24 R C 1.949 178.280 176.300 0.053 0.000 1.017 24 R CA 0.614 56.737 56.100 0.038 0.000 1.010 24 R CB -0.031 30.281 30.300 0.020 0.000 0.900 24 R HN 0.468 nan 8.270 nan 0.000 0.469 25 E N 1.181 121.431 120.200 0.083 0.000 2.051 25 E HA -0.172 4.172 4.350 -0.010 0.000 0.189 25 E C 1.042 177.677 176.600 0.058 0.000 0.979 25 E CA 1.183 57.632 56.400 0.080 0.000 0.803 25 E CB 0.116 29.888 29.700 0.120 0.000 0.761 25 E HN 0.094 nan 8.360 nan 0.000 0.451 26 D N -0.473 119.963 120.400 0.060 0.000 2.123 26 D HA -0.078 4.556 4.640 -0.010 0.000 0.200 26 D C -0.036 176.286 176.300 0.037 0.000 0.976 26 D CA 0.695 54.719 54.000 0.040 0.000 0.831 26 D CB 0.191 41.012 40.800 0.034 0.000 0.974 26 D HN 0.081 nan 8.370 nan 0.000 0.469 27 C N 1.765 121.087 119.300 0.037 0.000 2.566 27 C HA 0.399 4.854 4.460 -0.010 0.000 0.300 27 C C -1.220 173.789 174.990 0.032 0.000 1.147 27 C CA -1.323 57.715 59.018 0.034 0.000 1.644 27 C CB 0.058 27.814 27.740 0.026 0.000 1.691 27 C HN 0.318 nan 8.230 nan 0.000 0.440 28 P HA 0.149 nan 4.420 nan 0.000 0.224 28 P C 0.742 178.061 177.300 0.030 0.000 1.157 28 P CA 1.109 64.228 63.100 0.032 0.000 0.799 28 P CB 0.645 32.365 31.700 0.034 0.000 0.809 29 G N -0.267 108.556 108.800 0.038 0.000 3.247 29 G HA2 0.498 4.452 3.960 -0.010 0.000 0.199 29 G HA3 0.498 4.452 3.960 -0.010 0.000 0.199 29 G C -1.060 173.853 174.900 0.023 0.000 1.172 29 G CA -0.740 44.382 45.100 0.036 0.000 0.844 29 G HN 0.029 nan 8.290 nan 0.000 0.619 30 L N 1.774 123.006 121.223 0.013 0.000 2.433 30 L HA 0.157 4.492 4.340 -0.010 0.000 0.275 30 L C 0.036 176.854 176.870 -0.088 0.000 1.128 30 L CA -0.427 54.362 54.840 -0.084 0.000 0.875 30 L CB 0.407 42.358 42.059 -0.181 0.000 1.171 30 L HN 0.416 nan 8.230 nan 0.000 0.463 31 N N 2.597 121.245 118.700 -0.087 0.000 2.448 31 N HA 0.024 4.758 4.740 -0.010 0.000 0.250 31 N C 0.367 175.836 175.510 -0.068 0.000 1.136 31 N CA 0.049 53.093 53.050 -0.010 0.000 0.953 31 N CB 0.302 38.806 38.487 0.029 0.000 1.251 31 N HN 0.310 nan 8.380 nan 0.000 0.502 32 Y N 1.990 122.311 120.300 0.036 0.000 2.561 32 Y HA 0.114 4.658 4.550 -0.009 0.000 0.291 32 Y C 2.013 177.935 175.900 0.037 0.000 1.141 32 Y CA 0.599 58.717 58.100 0.031 0.000 1.303 32 Y CB 0.123 38.597 38.460 0.024 0.000 1.015 32 Y HN 0.714 nan 8.280 nan 0.000 0.547 33 A N -0.396 122.524 122.820 0.167 0.000 2.206 33 A HA 0.142 4.457 4.320 -0.010 0.000 0.211 33 A C 2.225 179.874 177.584 0.108 0.000 1.158 33 A CA 1.096 53.208 52.037 0.125 0.000 0.761 33 A CB -0.647 18.418 19.000 0.109 0.000 0.801 33 A HN 0.363 nan 8.150 nan 0.000 0.473 34 A N -0.069 122.808 122.820 0.093 0.000 1.878 34 A HA 0.144 4.458 4.320 -0.010 0.000 0.213 34 A C 1.916 179.520 177.584 0.032 0.000 1.192 34 A CA 0.909 53.000 52.037 0.090 0.000 0.619 34 A CB -0.522 18.527 19.000 0.081 0.000 0.837 34 A HN 0.410 nan 8.150 nan 0.000 0.446 35 L N 0.113 121.349 121.223 0.022 0.000 2.189 35 L HA -0.150 4.184 4.340 -0.010 0.000 0.214 35 L C 0.982 177.873 176.870 0.035 0.000 1.097 35 L CA 0.782 55.633 54.840 0.018 0.000 0.764 35 L CB -0.329 41.759 42.059 0.047 0.000 0.900 35 L HN 0.240 nan 8.230 nan 0.000 0.436 36 V N -1.387 118.560 119.914 0.056 0.000 3.110 36 V HA 0.118 4.232 4.120 -0.010 0.000 0.368 36 V C 1.022 177.147 176.094 0.052 0.000 1.332 36 V CA 0.780 63.113 62.300 0.054 0.000 1.287 36 V CB -0.191 31.672 31.823 0.066 0.000 1.277 36 V HN 0.532 nan 8.190 nan 0.000 0.502 37 S N -1.887 113.840 115.700 0.045 0.000 2.348 37 S HA 0.468 4.932 4.470 -0.010 0.000 0.276 37 S C 0.900 175.521 174.600 0.035 0.000 1.027 37 S CA 0.628 58.860 58.200 0.053 0.000 1.386 37 S CB 0.721 63.972 63.200 0.085 0.000 1.122 37 S HN 1.441 nan 8.310 nan 0.000 0.573 38 G N 1.536 110.337 108.800 0.002 0.000 2.741 38 G HA2 0.303 4.257 3.960 -0.010 0.000 0.222 38 G HA3 0.303 4.257 3.960 -0.010 0.000 0.222 38 G C 0.263 175.127 174.900 -0.060 0.000 1.364 38 G CA -0.329 44.746 45.100 -0.041 0.000 0.866 38 G HN 1.613 nan 8.290 nan 0.000 0.555 39 A N -0.155 122.613 122.820 -0.086 0.000 2.610 39 A HA 0.756 5.071 4.320 -0.010 0.000 0.291 39 A C 1.137 178.743 177.584 0.036 0.000 1.116 39 A CA 1.289 53.305 52.037 -0.036 0.000 0.963 39 A CB -0.098 18.765 19.000 -0.228 0.000 1.220 39 A HN 2.311 nan 8.150 nan 0.000 0.530 40 G N 0.826 109.640 108.800 0.022 0.000 2.483 40 G HA2 0.465 4.419 3.960 -0.010 0.000 0.248 40 G HA3 0.465 4.419 3.960 -0.010 0.000 0.248 40 G C -2.785 172.132 174.900 0.027 0.000 1.248 40 G CA -1.123 43.987 45.100 0.017 0.000 0.838 40 G HN 0.141 nan 8.290 nan 0.000 0.566 41 P HA 0.110 nan 4.420 nan 0.000 0.264 41 P C -0.265 177.035 177.300 -0.000 0.000 1.183 41 P CA 0.529 63.632 63.100 0.006 0.000 0.763 41 P CB 0.819 32.517 31.700 -0.004 0.000 0.807 42 S N 1.851 117.551 115.700 -0.001 0.000 2.651 42 S HA 0.601 5.065 4.470 -0.010 0.000 0.279 42 S C -1.036 173.568 174.600 0.006 0.000 1.148 42 S CA -0.707 57.494 58.200 0.001 0.000 0.837 42 S CB 1.680 64.893 63.200 0.022 0.000 1.138 42 S HN 0.265 nan 8.310 nan 0.000 0.478 43 Q N 0.239 120.069 119.800 0.050 0.000 2.413 43 Q HA 0.866 5.200 4.340 -0.010 0.000 0.276 43 Q C -1.150 175.020 176.000 0.283 0.000 1.099 43 Q CA -0.521 55.381 55.803 0.164 0.000 0.814 43 Q CB 2.099 31.003 28.738 0.277 0.000 1.379 43 Q HN 0.873 nan 8.270 nan 0.000 0.436 44 A N 0.495 123.422 122.820 0.177 0.000 2.475 44 A HA 0.921 5.236 4.320 -0.010 0.000 0.301 44 A C -1.496 175.996 177.584 -0.155 0.000 1.059 44 A CA -0.478 51.601 52.037 0.070 0.000 0.710 44 A CB 1.566 20.554 19.000 -0.020 0.000 1.288 44 A HN 0.672 nan 8.150 nan 0.000 0.408 45 A N 1.231 123.876 122.820 -0.291 0.000 2.287 45 A HA 0.628 4.943 4.320 -0.010 0.000 0.317 45 A C -0.896 176.403 177.584 -0.475 0.000 1.220 45 A CA -0.415 51.276 52.037 -0.576 0.000 0.835 45 A CB 0.493 18.981 19.000 -0.853 0.000 1.180 45 A HN 1.439 nan 8.150 nan 0.000 0.500 46 L N 3.280 124.229 121.223 -0.456 0.000 2.261 46 L HA 0.634 4.968 4.340 -0.010 0.000 0.289 46 L C -1.273 175.456 176.870 -0.236 0.000 1.059 46 L CA -0.270 54.441 54.840 -0.215 0.000 0.816 46 L CB -0.100 41.844 42.059 -0.193 0.000 1.191 46 L HN 0.665 nan 8.230 nan 0.000 0.431 47 W N 4.622 126.005 121.300 0.139 0.000 2.478 47 W HA 0.714 5.369 4.660 -0.008 0.000 0.318 47 W C -0.077 176.550 176.519 0.180 0.000 1.062 47 W CA -0.872 56.552 57.345 0.131 0.000 1.210 47 W CB 1.545 31.044 29.460 0.066 0.000 1.325 47 W HN 0.678 nan 8.180 nan 0.000 0.496 48 A N 3.344 126.364 122.820 0.333 0.000 2.260 48 A HA 0.430 4.744 4.320 -0.010 0.000 0.312 48 A C 0.181 177.751 177.584 -0.022 0.000 1.321 48 A CA -0.735 51.305 52.037 0.005 0.000 0.928 48 A CB 0.236 19.241 19.000 0.008 0.000 1.158 48 A HN 0.782 nan 8.150 nan 0.000 0.542 49 K N 1.495 121.830 120.400 -0.108 0.000 2.675 49 K HA 0.320 4.634 4.320 -0.010 0.000 0.213 49 K C -0.430 176.101 176.600 -0.116 0.000 1.074 49 K CA 0.153 56.400 56.287 -0.066 0.000 1.172 49 K CB 0.412 32.893 32.500 -0.033 0.000 0.927 49 K HN 0.503 nan 8.250 nan 0.000 0.471 50 S N 1.146 116.740 115.700 -0.176 0.000 2.556 50 S HA 0.451 4.915 4.470 -0.010 0.000 0.271 50 S C -2.786 171.741 174.600 -0.122 0.000 1.135 50 S CA -1.171 56.939 58.200 -0.150 0.000 0.858 50 S CB 2.154 65.238 63.200 -0.193 0.000 1.114 50 S HN 0.040 nan 8.310 nan 0.000 0.468 51 P HA 0.725 nan 4.420 nan 0.000 0.281 51 P C 0.107 177.382 177.300 -0.042 0.000 1.264 51 P CA -0.036 63.036 63.100 -0.046 0.000 0.824 51 P CB 1.400 33.083 31.700 -0.028 0.000 1.092 52 G N -0.659 108.128 108.800 -0.022 0.000 2.278 52 G HA2 0.127 4.082 3.960 -0.010 0.000 0.265 52 G HA3 0.127 4.082 3.960 -0.010 0.000 0.265 52 G C -1.575 173.327 174.900 0.003 0.000 1.329 52 G CA -0.487 44.607 45.100 -0.010 0.000 1.017 52 G HN 0.447 nan 8.290 nan 0.000 0.472 53 V N 0.414 120.335 119.914 0.012 0.000 2.732 53 V HA 0.733 4.847 4.120 -0.010 0.000 0.310 53 V C -0.100 176.024 176.094 0.050 0.000 1.053 53 V CA -0.676 61.634 62.300 0.016 0.000 0.957 53 V CB 1.653 33.473 31.823 -0.004 0.000 1.018 53 V HN 0.999 nan 8.190 nan 0.000 0.452 54 L N 3.629 124.879 121.223 0.045 0.000 2.262 54 L HA 0.830 5.164 4.340 -0.010 0.000 0.288 54 L C -0.007 176.865 176.870 0.004 0.000 1.035 54 L CA 0.150 55.034 54.840 0.072 0.000 0.820 54 L CB 0.371 42.460 42.059 0.050 0.000 1.204 54 L HN 0.839 nan 8.230 nan 0.000 0.424 55 A N 3.306 126.149 122.820 0.039 0.000 2.486 55 A HA 0.771 5.085 4.320 -0.010 0.000 0.300 55 A C 0.389 178.057 177.584 0.140 0.000 1.048 55 A CA 0.077 52.139 52.037 0.041 0.000 0.696 55 A CB 1.552 20.538 19.000 -0.023 0.000 1.278 55 A HN 1.540 nan 8.150 nan 0.000 0.405 56 G N 0.529 109.516 108.800 0.310 0.000 2.151 56 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.140 56 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.140 56 G C 0.585 175.630 174.900 0.241 0.000 1.020 56 G CA 0.479 45.797 45.100 0.363 0.000 0.688 56 G HN 0.705 nan 8.290 nan 0.000 0.500 57 Q N -0.068 119.728 119.800 -0.007 0.000 2.020 57 Q HA -0.083 4.251 4.340 -0.010 0.000 0.202 57 Q C -0.251 175.813 176.000 0.106 0.000 0.982 57 Q CA 2.081 57.746 55.803 -0.230 0.000 0.838 57 Q CB -0.418 27.857 28.738 -0.771 0.000 0.899 57 Q HN 0.488 nan 8.270 nan 0.000 0.423 58 P HA -0.184 nan 4.420 nan 0.000 0.216 58 P C 0.652 177.855 177.300 -0.162 0.000 1.153 58 P CA 1.355 64.357 63.100 -0.163 0.000 0.858 58 P CB -0.101 31.328 31.700 -0.453 0.000 0.789 59 F N -2.900 117.070 119.950 0.033 0.000 2.259 59 F HA -0.029 4.495 4.527 -0.004 0.000 0.298 59 F C 2.198 178.114 175.800 0.194 0.000 1.088 59 F CA 0.839 58.909 58.000 0.116 0.000 1.358 59 F CB -1.056 38.034 39.000 0.149 0.000 1.040 59 F HN -0.151 nan 8.300 nan 0.000 0.505 60 F N 1.344 121.462 119.950 0.280 0.000 2.113 60 F HA -0.191 4.329 4.527 -0.012 0.000 0.297 60 F C 2.145 178.095 175.800 0.250 0.000 1.103 60 F CA 1.640 59.798 58.000 0.262 0.000 1.248 60 F CB -0.369 38.902 39.000 0.452 0.000 0.999 60 F HN -0.144 nan 8.300 nan 0.000 0.475 61 D N 0.442 121.151 120.400 0.514 0.000 2.144 61 D HA -0.154 4.480 4.640 -0.010 0.000 0.199 61 D C 2.332 178.712 176.300 0.134 0.000 0.984 61 D CA 1.339 55.550 54.000 0.351 0.000 0.834 61 D CB -0.633 40.372 40.800 0.342 0.000 0.955 61 D HN 0.394 nan 8.370 nan 0.000 0.465 62 A N 0.885 123.739 122.820 0.055 0.000 1.898 62 A HA -0.118 4.196 4.320 -0.010 0.000 0.216 62 A C 2.379 179.935 177.584 -0.047 0.000 1.181 62 A CA 0.778 52.800 52.037 -0.025 0.000 0.620 62 A CB -0.655 18.291 19.000 -0.090 0.000 0.819 62 A HN 0.162 nan 8.150 nan 0.000 0.442 63 I N -1.790 118.728 120.570 -0.086 0.000 2.179 63 I HA -0.264 3.901 4.170 -0.010 0.000 0.242 63 I C 2.326 178.263 176.117 -0.301 0.000 1.088 63 I CA 1.584 62.752 61.300 -0.220 0.000 1.357 63 I CB -0.431 37.336 38.000 -0.388 0.000 1.051 63 I HN 0.342 nan 8.210 nan 0.000 0.409 64 F N 0.428 120.284 119.950 -0.156 0.000 2.259 64 F HA -0.173 4.347 4.527 -0.011 0.000 0.298 64 F C 2.695 178.440 175.800 -0.092 0.000 1.088 64 F CA 1.173 59.078 58.000 -0.158 0.000 1.358 64 F CB -0.498 38.371 39.000 -0.219 0.000 1.040 64 F HN -0.031 nan 8.300 nan 0.000 0.505 65 T N -0.719 113.896 114.554 0.100 0.000 2.833 65 T HA -0.176 4.168 4.350 -0.010 0.000 0.269 65 T C 1.932 176.642 174.700 0.016 0.000 1.054 65 T CA 0.982 63.112 62.100 0.051 0.000 1.135 65 T CB -0.182 68.704 68.868 0.030 0.000 0.869 65 T HN 0.179 nan 8.240 nan 0.000 0.466 66 Q N 0.453 120.246 119.800 -0.011 0.000 2.226 66 Q HA 0.058 4.392 4.340 -0.010 0.000 0.204 66 Q C 1.966 177.954 176.000 -0.019 0.000 0.975 66 Q CA 0.927 56.712 55.803 -0.029 0.000 0.866 66 Q CB -0.211 28.495 28.738 -0.053 0.000 0.915 66 Q HN 0.515 nan 8.270 nan 0.000 0.440 67 L N -0.059 121.163 121.223 -0.001 0.000 2.640 67 L HA 0.129 4.464 4.340 -0.010 0.000 0.230 67 L C -0.255 176.617 176.870 0.004 0.000 1.123 67 L CA -0.195 54.643 54.840 -0.003 0.000 0.900 67 L CB 0.120 42.188 42.059 0.016 0.000 1.146 67 L HN 0.116 nan 8.230 nan 0.000 0.484 68 N N 0.482 119.194 118.700 0.021 0.000 2.792 68 N HA -0.132 4.603 4.740 -0.010 0.000 0.258 68 N C -1.050 174.465 175.510 0.009 0.000 1.118 68 N CA 0.449 53.507 53.050 0.013 0.000 0.672 68 N CB -1.483 37.006 38.487 0.004 0.000 0.913 68 N HN 0.233 nan 8.380 nan 0.000 0.562 69 C N 0.608 119.921 119.300 0.021 0.000 2.888 69 C HA 0.520 4.974 4.460 -0.010 0.000 0.308 69 C C 0.048 175.014 174.990 -0.041 0.000 1.213 69 C CA -0.863 58.131 59.018 -0.040 0.000 1.461 69 C CB 2.204 29.886 27.740 -0.096 0.000 1.934 69 C HN 0.371 nan 8.230 nan 0.000 0.474 70 Q N 0.591 120.336 119.800 -0.091 0.000 2.248 70 Q HA 0.869 5.203 4.340 -0.010 0.000 0.263 70 Q C -0.979 174.930 176.000 -0.152 0.000 1.007 70 Q CA -0.602 55.156 55.803 -0.075 0.000 0.877 70 Q CB 1.416 30.120 28.738 -0.057 0.000 1.315 70 Q HN 0.519 nan 8.270 nan 0.000 0.454 71 V N 0.697 120.526 119.914 -0.143 0.000 2.668 71 V HA 0.529 4.643 4.120 -0.010 0.000 0.304 71 V C -1.050 174.809 176.094 -0.392 0.000 1.071 71 V CA -0.747 61.370 62.300 -0.304 0.000 0.894 71 V CB 2.303 33.983 31.823 -0.239 0.000 1.008 71 V HN 0.740 nan 8.190 nan 0.000 0.425 72 S N 3.733 119.121 115.700 -0.519 0.000 2.456 72 S HA 0.570 5.034 4.470 -0.010 0.000 0.316 72 S C -1.039 173.068 174.600 -0.822 0.000 1.089 72 S CA -0.529 57.402 58.200 -0.449 0.000 1.101 72 S CB 0.733 63.800 63.200 -0.223 0.000 0.995 72 S HN 0.609 nan 8.310 nan 0.000 0.468 73 W N 2.528 123.598 121.300 -0.384 0.000 2.417 73 W HA 0.464 5.118 4.660 -0.011 0.000 0.317 73 W C 0.202 176.501 176.519 -0.367 0.000 1.121 73 W CA -0.842 56.217 57.345 -0.477 0.000 1.208 73 W CB 0.345 29.669 29.460 -0.227 0.000 1.253 73 W HN 0.655 nan 8.180 nan 0.000 0.533 74 F N 0.948 121.011 119.950 0.188 0.000 2.678 74 F HA 0.322 4.844 4.527 -0.008 0.000 0.291 74 F C 0.518 176.379 175.800 0.102 0.000 1.123 74 F CA -0.309 57.747 58.000 0.092 0.000 1.395 74 F CB -0.479 38.532 39.000 0.019 0.000 1.121 74 F HN -0.064 nan 8.300 nan 0.000 0.592 75 L N 2.344 123.720 121.223 0.255 0.000 2.346 75 L HA 0.452 4.786 4.340 -0.010 0.000 0.274 75 L C -2.237 174.667 176.870 0.057 0.000 1.007 75 L CA -2.008 52.920 54.840 0.148 0.000 0.818 75 L CB 2.136 44.276 42.059 0.134 0.000 1.284 75 L HN -0.265 nan 8.230 nan 0.000 0.424 76 P HA 0.094 nan 4.420 nan 0.000 0.282 76 P C -0.967 176.252 177.300 -0.135 0.000 1.287 76 P CA -0.564 62.497 63.100 -0.065 0.000 0.792 76 P CB 0.782 32.468 31.700 -0.024 0.000 1.163 77 E N -0.404 119.694 120.200 -0.171 0.000 2.220 77 E HA 0.368 4.712 4.350 -0.010 0.000 0.272 77 E C 0.878 177.422 176.600 -0.094 0.000 1.099 77 E CA 0.846 57.148 56.400 -0.163 0.000 0.907 77 E CB -1.154 28.472 29.700 -0.124 0.000 1.022 77 E HN 0.747 nan 8.360 nan 0.000 0.428 78 G N 3.081 111.833 108.800 -0.080 0.000 2.175 78 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.182 78 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.182 78 G C 0.077 174.959 174.900 -0.030 0.000 1.003 78 G CA -0.045 45.021 45.100 -0.057 0.000 0.666 78 G HN 0.528 nan 8.290 nan 0.000 0.506 79 S N 0.221 115.910 115.700 -0.019 0.000 2.565 79 S HA 0.495 4.959 4.470 -0.010 0.000 0.276 79 S C 0.484 175.093 174.600 0.015 0.000 1.326 79 S CA -0.096 58.106 58.200 0.004 0.000 1.045 79 S CB 1.582 64.795 63.200 0.021 0.000 0.918 79 S HN 0.647 nan 8.310 nan 0.000 0.505 80 K N 2.677 123.086 120.400 0.015 0.000 2.401 80 K HA 0.214 4.528 4.320 -0.010 0.000 0.278 80 K C -0.949 175.667 176.600 0.026 0.000 1.018 80 K CA 0.196 56.492 56.287 0.015 0.000 0.981 80 K CB 0.056 32.563 32.500 0.011 0.000 0.933 80 K HN 0.499 nan 8.250 nan 0.000 0.477 81 L N 4.441 125.677 121.223 0.021 0.000 2.307 81 L HA 0.382 4.716 4.340 -0.010 0.000 0.282 81 L C -0.698 176.179 176.870 0.013 0.000 1.051 81 L CA -1.233 53.622 54.840 0.024 0.000 0.804 81 L CB 1.765 43.825 42.059 0.002 0.000 1.197 81 L HN 0.406 nan 8.230 nan 0.000 0.431 82 V N 4.222 124.153 119.914 0.029 0.000 2.257 82 V HA 0.226 4.341 4.120 -0.010 0.000 0.269 82 V C -2.090 174.020 176.094 0.027 0.000 1.040 82 V CA -1.653 60.661 62.300 0.024 0.000 0.813 82 V CB 0.785 32.628 31.823 0.034 0.000 1.065 82 V HN 0.670 nan 8.190 nan 0.000 0.457 83 P HA -0.173 nan 4.420 nan 0.000 0.254 83 P C -0.055 177.259 177.300 0.024 0.000 1.094 83 P CA 0.941 64.038 63.100 -0.005 0.000 0.763 83 P CB -0.037 31.652 31.700 -0.018 0.000 0.670 84 V N 0.481 120.425 119.914 0.049 0.000 4.394 84 V HA -0.035 4.080 4.120 -0.010 0.000 0.413 84 V C 0.161 176.389 176.094 0.223 0.000 0.674 84 V CA 1.187 63.549 62.300 0.103 0.000 1.706 84 V CB -2.123 29.692 31.823 -0.013 0.000 2.080 84 V HN 0.934 nan 8.190 nan 0.000 0.482 85 A N 5.289 128.322 122.820 0.355 0.000 2.488 85 A HA 0.786 5.100 4.320 -0.010 0.000 0.295 85 A C -0.220 177.541 177.584 0.295 0.000 1.045 85 A CA -0.928 51.303 52.037 0.323 0.000 0.703 85 A CB 1.442 20.551 19.000 0.181 0.000 1.271 85 A HN 0.672 nan 8.150 nan 0.000 0.400 86 R N 1.122 121.692 120.500 0.116 0.000 2.449 86 R HA 0.251 4.585 4.340 -0.010 0.000 0.296 86 R C 1.193 177.587 176.300 0.156 0.000 1.047 86 R CA 0.637 56.617 56.100 -0.200 0.000 1.018 86 R CB 0.654 30.749 30.300 -0.342 0.000 0.962 86 R HN 0.825 nan 8.270 nan 0.000 0.428 87 V N -0.231 119.736 119.914 0.088 0.000 3.307 87 V HA 0.539 4.653 4.120 -0.010 0.000 0.244 87 V C 0.469 176.428 176.094 -0.226 0.000 1.196 87 V CA 0.752 63.137 62.300 0.141 0.000 1.132 87 V CB 0.269 32.221 31.823 0.215 0.000 0.875 87 V HN 0.712 nan 8.190 nan 0.000 0.468 88 A N -0.212 122.265 122.820 -0.571 0.000 2.564 88 A HA 0.751 5.065 4.320 -0.010 0.000 0.291 88 A C -1.385 175.740 177.584 -0.765 0.000 1.102 88 A CA -0.258 51.077 52.037 -1.170 0.000 0.660 88 A CB 1.374 19.481 19.000 -1.487 0.000 1.283 88 A HN 0.395 nan 8.150 nan 0.000 0.430 89 E N 0.143 119.916 120.200 -0.711 0.000 2.293 89 E HA 0.637 4.982 4.350 -0.010 0.000 0.270 89 E C -1.894 174.487 176.600 -0.365 0.000 0.879 89 E CA -0.568 55.618 56.400 -0.356 0.000 0.756 89 E CB 2.172 31.810 29.700 -0.103 0.000 1.208 89 E HN 0.512 nan 8.360 nan 0.000 0.428 90 V N 4.022 123.756 119.914 -0.299 0.000 2.487 90 V HA 0.540 4.655 4.120 -0.010 0.000 0.298 90 V C -0.618 175.319 176.094 -0.261 0.000 1.028 90 V CA -0.757 61.304 62.300 -0.397 0.000 0.860 90 V CB 1.589 32.980 31.823 -0.720 0.000 0.991 90 V HN 0.654 nan 8.190 nan 0.000 0.427 91 R N 2.263 122.631 120.500 -0.221 0.000 2.670 91 R HA 0.928 5.262 4.340 -0.010 0.000 0.289 91 R C 0.133 176.362 176.300 -0.118 0.000 0.965 91 R CA -0.107 55.920 56.100 -0.123 0.000 0.899 91 R CB 2.087 32.346 30.300 -0.067 0.000 1.173 91 R HN 1.118 nan 8.270 nan 0.000 0.456 92 G N 1.477 110.234 108.800 -0.071 0.000 2.337 92 G HA2 0.148 4.102 3.960 -0.010 0.000 0.298 92 G HA3 0.148 4.102 3.960 -0.010 0.000 0.298 92 G C -3.066 171.832 174.900 -0.004 0.000 1.335 92 G CA -1.142 43.934 45.100 -0.041 0.000 0.875 92 G HN 0.326 nan 8.290 nan 0.000 0.579 93 P HA 0.277 nan 4.420 nan 0.000 0.263 93 P C 1.092 178.461 177.300 0.116 0.000 1.175 93 P CA 0.937 64.108 63.100 0.119 0.000 0.761 93 P CB 0.976 32.807 31.700 0.218 0.000 0.794 94 A N 4.814 127.724 122.820 0.149 0.000 1.873 94 A HA -0.269 4.045 4.320 -0.010 0.000 0.218 94 A C 1.975 179.647 177.584 0.147 0.000 1.193 94 A CA 2.124 54.233 52.037 0.120 0.000 0.629 94 A CB -1.707 17.356 19.000 0.104 0.000 0.826 94 A HN 0.780 nan 8.150 nan 0.000 0.447 95 H N -1.138 117.948 119.070 0.027 0.000 2.421 95 H HA -0.096 4.455 4.556 -0.009 0.000 0.298 95 H C 2.123 177.476 175.328 0.042 0.000 1.087 95 H CA 1.639 57.706 56.048 0.032 0.000 1.330 95 H CB -1.315 28.458 29.762 0.020 0.000 1.388 95 H HN 0.407 nan 8.280 nan 0.000 0.526 96 C N 0.746 119.712 119.300 -0.556 0.000 2.476 96 C HA 0.059 4.514 4.460 -0.010 0.000 0.278 96 C C 3.198 178.151 174.990 -0.063 0.000 1.274 96 C CA 0.341 59.134 59.018 -0.375 0.000 1.713 96 C CB -1.125 26.419 27.740 -0.326 0.000 2.039 96 C HN 0.504 nan 8.230 nan 0.000 0.484 97 L N 0.382 121.595 121.223 -0.017 0.000 2.013 97 L HA -0.190 4.145 4.340 -0.010 0.000 0.212 97 L C 2.241 179.191 176.870 0.134 0.000 1.073 97 L CA 1.719 56.588 54.840 0.048 0.000 0.753 97 L CB -0.317 41.722 42.059 -0.034 0.000 0.890 97 L HN 0.400 nan 8.230 nan 0.000 0.432 98 L N -1.047 120.227 121.223 0.085 0.000 2.478 98 L HA -0.156 4.178 4.340 -0.010 0.000 0.223 98 L C 2.170 179.088 176.870 0.080 0.000 1.140 98 L CA -0.105 54.793 54.840 0.097 0.000 0.842 98 L CB -0.149 41.964 42.059 0.090 0.000 0.953 98 L HN 0.302 nan 8.230 nan 0.000 0.452 99 L N 0.211 121.464 121.223 0.050 0.000 2.068 99 L HA 0.077 4.411 4.340 -0.010 0.000 0.204 99 L C 1.954 178.829 176.870 0.009 0.000 1.076 99 L CA 1.648 56.499 54.840 0.019 0.000 0.753 99 L CB -0.751 41.288 42.059 -0.034 0.000 0.910 99 L HN 0.072 nan 8.230 nan 0.000 0.439 100 G N -1.314 107.491 108.800 0.009 0.000 3.591 100 G HA2 0.029 3.984 3.960 -0.010 0.000 0.282 100 G HA3 0.029 3.984 3.960 -0.010 0.000 0.282 100 G C 1.055 175.857 174.900 -0.164 0.000 1.238 100 G CA 0.196 45.216 45.100 -0.133 0.000 0.993 100 G HN 0.467 nan 8.290 nan 0.000 0.542 101 E N 0.121 120.338 120.200 0.029 0.000 2.042 101 E HA -0.059 4.285 4.350 -0.010 0.000 0.189 101 E C 2.427 179.047 176.600 0.034 0.000 0.974 101 E CA 0.335 56.795 56.400 0.100 0.000 0.806 101 E CB 0.116 29.900 29.700 0.140 0.000 0.769 101 E HN 0.211 nan 8.360 nan 0.000 0.451 102 R N 0.651 121.159 120.500 0.015 0.000 2.088 102 R HA -0.127 4.208 4.340 -0.010 0.000 0.232 102 R C 2.281 178.555 176.300 -0.044 0.000 1.136 102 R CA 1.941 58.041 56.100 0.001 0.000 0.926 102 R CB -1.035 29.264 30.300 -0.002 0.000 0.837 102 R HN 0.144 nan 8.270 nan 0.000 0.429 103 V N 1.102 120.974 119.914 -0.071 0.000 2.250 103 V HA -0.336 3.779 4.120 -0.010 0.000 0.250 103 V C 2.409 178.430 176.094 -0.121 0.000 1.060 103 V CA 2.349 64.590 62.300 -0.098 0.000 1.030 103 V CB -1.270 30.533 31.823 -0.033 0.000 0.643 103 V HN 0.590 nan 8.190 nan 0.000 0.445 104 A N -0.556 122.143 122.820 -0.201 0.000 1.917 104 A HA -0.191 4.123 4.320 -0.010 0.000 0.219 104 A C 2.243 179.859 177.584 0.053 0.000 1.182 104 A CA 2.160 54.054 52.037 -0.238 0.000 0.633 104 A CB -0.545 17.986 19.000 -0.782 0.000 0.819 104 A HN 0.520 nan 8.150 nan 0.000 0.448 105 L N -0.643 120.625 121.223 0.075 0.000 2.072 105 L HA -0.136 4.199 4.340 -0.010 0.000 0.205 105 L C 2.221 179.123 176.870 0.054 0.000 1.079 105 L CA 1.057 55.967 54.840 0.115 0.000 0.752 105 L CB -0.686 41.468 42.059 0.159 0.000 0.906 105 L HN 0.403 nan 8.230 nan 0.000 0.436 106 N N -0.392 118.306 118.700 -0.005 0.000 2.223 106 N HA -0.137 4.597 4.740 -0.010 0.000 0.185 106 N C 1.746 177.195 175.510 -0.103 0.000 1.016 106 N CA 1.791 54.799 53.050 -0.069 0.000 0.863 106 N CB -0.300 38.093 38.487 -0.156 0.000 0.983 106 N HN 0.329 nan 8.380 nan 0.000 0.429 107 T N 1.575 116.080 114.554 -0.081 0.000 2.732 107 T HA -0.038 4.306 4.350 -0.010 0.000 0.261 107 T C 2.045 176.785 174.700 0.067 0.000 1.040 107 T CA 0.353 62.452 62.100 -0.001 0.000 1.145 107 T CB -0.333 68.528 68.868 -0.011 0.000 0.866 107 T HN 0.055 nan 8.240 nan 0.000 0.427 108 L N 1.397 122.656 121.223 0.060 0.000 2.083 108 L HA 0.062 4.396 4.340 -0.010 0.000 0.209 108 L C 2.586 179.471 176.870 0.024 0.000 1.083 108 L CA 1.678 56.502 54.840 -0.027 0.000 0.752 108 L CB -0.931 40.963 42.059 -0.275 0.000 0.899 108 L HN 0.234 nan 8.230 nan 0.000 0.433 109 A N -0.132 122.747 122.820 0.098 0.000 1.841 109 A HA -0.263 4.052 4.320 -0.010 0.000 0.216 109 A C 2.426 180.136 177.584 0.210 0.000 1.199 109 A CA 2.178 54.411 52.037 0.326 0.000 0.621 109 A CB -0.638 18.510 19.000 0.247 0.000 0.835 109 A HN 0.497 nan 8.150 nan 0.000 0.445 110 R N -1.408 119.154 120.500 0.103 0.000 2.075 110 R HA -0.130 4.204 4.340 -0.010 0.000 0.232 110 R C 2.403 178.776 176.300 0.121 0.000 1.126 110 R CA 1.318 57.466 56.100 0.080 0.000 0.963 110 R CB -0.974 29.325 30.300 -0.001 0.000 0.858 110 R HN 0.678 nan 8.270 nan 0.000 0.435 111 C N 0.284 119.665 119.300 0.134 0.000 2.413 111 C HA -0.112 4.343 4.460 -0.010 0.000 0.276 111 C C 2.889 177.941 174.990 0.103 0.000 1.236 111 C CA 1.313 60.391 59.018 0.100 0.000 1.735 111 C CB -0.790 26.992 27.740 0.070 0.000 2.031 111 C HN 0.452 nan 8.230 nan 0.000 0.474 112 S N 0.028 115.818 115.700 0.149 0.000 2.359 112 S HA -0.056 4.409 4.470 -0.010 0.000 0.224 112 S C 1.963 176.631 174.600 0.113 0.000 1.035 112 S CA 1.613 59.913 58.200 0.167 0.000 1.018 112 S CB -0.805 62.601 63.200 0.344 0.000 0.876 112 S HN 0.839 nan 8.310 nan 0.000 0.448 113 G N 1.600 110.469 108.800 0.116 0.000 2.476 113 G HA2 -0.204 3.751 3.960 -0.010 0.000 0.218 113 G HA3 -0.204 3.751 3.960 -0.010 0.000 0.218 113 G C 1.329 176.253 174.900 0.041 0.000 1.164 113 G CA 0.979 46.117 45.100 0.065 0.000 0.768 113 G HN 0.522 nan 8.290 nan 0.000 0.560 114 I N 1.284 121.881 120.570 0.044 0.000 2.286 114 I HA -0.150 4.014 4.170 -0.010 0.000 0.248 114 I C 3.206 179.327 176.117 0.007 0.000 1.115 114 I CA 0.943 62.258 61.300 0.026 0.000 1.392 114 I CB -0.183 37.838 38.000 0.035 0.000 1.065 114 I HN 0.256 nan 8.210 nan 0.000 0.418 115 A N -0.090 122.733 122.820 0.004 0.000 2.014 115 A HA -0.107 4.208 4.320 -0.010 0.000 0.218 115 A C 2.448 180.024 177.584 -0.013 0.000 1.163 115 A CA 1.598 53.621 52.037 -0.023 0.000 0.652 115 A CB -0.392 18.583 19.000 -0.042 0.000 0.808 115 A HN 0.361 nan 8.150 nan 0.000 0.449 116 S N 0.141 115.844 115.700 0.004 0.000 2.335 116 S HA 0.025 4.490 4.470 -0.010 0.000 0.217 116 S C 2.404 177.002 174.600 -0.002 0.000 1.032 116 S CA 1.056 59.257 58.200 0.002 0.000 0.985 116 S CB -0.608 62.597 63.200 0.008 0.000 0.896 116 S HN 0.784 nan 8.310 nan 0.000 0.445 117 A N 1.746 124.566 122.820 -0.000 0.000 1.948 117 A HA -0.041 4.273 4.320 -0.010 0.000 0.220 117 A C 2.322 179.902 177.584 -0.007 0.000 1.177 117 A CA 1.950 53.985 52.037 -0.003 0.000 0.636 117 A CB -1.132 17.866 19.000 -0.002 0.000 0.815 117 A HN 0.530 nan 8.150 nan 0.000 0.449 118 A N -0.356 122.457 122.820 -0.010 0.000 1.930 118 A HA 0.190 4.505 4.320 -0.010 0.000 0.217 118 A C 2.504 180.081 177.584 -0.011 0.000 1.175 118 A CA 2.021 54.050 52.037 -0.015 0.000 0.627 118 A CB -0.981 18.003 19.000 -0.026 0.000 0.815 118 A HN 1.055 nan 8.150 nan 0.000 0.443 119 A N 0.085 122.898 122.820 -0.012 0.000 1.858 119 A HA 0.137 4.451 4.320 -0.010 0.000 0.216 119 A C 2.553 180.138 177.584 0.001 0.000 1.190 119 A CA 2.341 54.373 52.037 -0.008 0.000 0.617 119 A CB -1.264 17.729 19.000 -0.011 0.000 0.827 119 A HN 1.080 nan 8.150 nan 0.000 0.443 120 A N 0.021 122.842 122.820 0.000 0.000 1.849 120 A HA 0.040 4.354 4.320 -0.010 0.000 0.217 120 A C 2.542 180.132 177.584 0.010 0.000 1.202 120 A CA 2.823 54.862 52.037 0.004 0.000 0.629 120 A CB -1.422 17.578 19.000 0.001 0.000 0.834 120 A HN 1.372 nan 8.150 nan 0.000 0.447 121 A N -1.234 121.589 122.820 0.005 0.000 2.148 121 A HA -0.012 4.302 4.320 -0.010 0.000 0.222 121 A C 2.076 179.678 177.584 0.030 0.000 1.161 121 A CA 1.997 54.039 52.037 0.008 0.000 0.662 121 A CB -0.677 18.319 19.000 -0.006 0.000 0.799 121 A HN 0.481 nan 8.150 nan 0.000 0.466 122 V N -1.039 118.894 119.914 0.032 0.000 2.825 122 V HA -0.057 4.057 4.120 -0.010 0.000 0.246 122 V C 2.402 178.527 176.094 0.052 0.000 1.068 122 V CA 1.706 64.037 62.300 0.051 0.000 1.088 122 V CB -0.042 31.800 31.823 0.033 0.000 0.733 122 V HN 0.605 nan 8.190 nan 0.000 0.468 123 E N 1.258 121.478 120.200 0.034 0.000 2.150 123 E HA -0.108 4.236 4.350 -0.010 0.000 0.193 123 E C 2.069 178.693 176.600 0.041 0.000 0.985 123 E CA 1.518 57.936 56.400 0.031 0.000 0.814 123 E CB -0.251 29.460 29.700 0.019 0.000 0.752 123 E HN 0.507 nan 8.360 nan 0.000 0.466 124 A N 0.613 123.458 122.820 0.042 0.000 1.898 124 A HA 0.121 4.435 4.320 -0.010 0.000 0.214 124 A C 2.426 180.054 177.584 0.073 0.000 1.183 124 A CA 1.582 53.646 52.037 0.045 0.000 0.622 124 A CB -0.905 18.113 19.000 0.030 0.000 0.824 124 A HN 0.330 nan 8.150 nan 0.000 0.444 125 A N -0.654 122.227 122.820 0.102 0.000 1.940 125 A HA -0.196 4.119 4.320 -0.010 0.000 0.219 125 A C 2.242 179.969 177.584 0.238 0.000 1.176 125 A CA 1.761 53.920 52.037 0.203 0.000 0.631 125 A CB -0.437 18.742 19.000 0.297 0.000 0.814 125 A HN 0.350 nan 8.150 nan 0.000 0.446 126 R N -0.309 120.275 120.500 0.140 0.000 2.246 126 R HA -0.001 4.333 4.340 -0.010 0.000 0.199 126 R C 2.083 178.430 176.300 0.079 0.000 0.984 126 R CA 1.031 57.189 56.100 0.097 0.000 1.015 126 R CB -0.774 29.556 30.300 0.050 0.000 0.930 126 R HN 0.491 nan 8.270 nan 0.000 0.475 127 G N 0.580 109.424 108.800 0.074 0.000 2.484 127 G HA2 -0.248 3.707 3.960 -0.010 0.000 0.215 127 G HA3 -0.248 3.707 3.960 -0.010 0.000 0.215 127 G C 0.903 175.838 174.900 0.059 0.000 1.219 127 G CA 0.735 45.867 45.100 0.053 0.000 0.791 127 G HN 0.369 nan 8.290 nan 0.000 0.550 128 A N 0.749 123.614 122.820 0.075 0.000 2.604 128 A HA 0.473 4.787 4.320 -0.010 0.000 0.248 128 A C 1.849 179.500 177.584 0.113 0.000 1.466 128 A CA 0.951 53.032 52.037 0.074 0.000 1.222 128 A CB -1.331 17.705 19.000 0.060 0.000 0.945 128 A HN 1.629 nan 8.150 nan 0.000 0.600 129 G N -0.939 107.916 108.800 0.093 0.000 2.420 129 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.305 129 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.305 129 G C 0.229 175.207 174.900 0.130 0.000 0.971 129 G CA 0.769 45.918 45.100 0.081 0.000 0.843 129 G HN 0.824 nan 8.290 nan 0.000 0.512 130 W N 0.517 121.804 121.300 -0.022 0.000 2.148 130 W HA 0.448 5.102 4.660 -0.009 0.000 0.347 130 W C 1.419 177.904 176.519 -0.055 0.000 1.288 130 W CA 0.617 57.945 57.345 -0.029 0.000 1.252 130 W CB 0.770 30.225 29.460 -0.008 0.000 1.156 130 W HN 0.394 nan 8.180 nan 0.000 0.580 131 T N 1.779 115.901 114.554 -0.720 0.000 3.296 131 T HA 0.468 4.812 4.350 -0.010 0.000 0.285 131 T C 0.199 174.221 174.700 -1.130 0.000 1.014 131 T CA -0.060 61.626 62.100 -0.691 0.000 0.920 131 T CB -0.522 68.088 68.868 -0.430 0.000 1.143 131 T HN 0.493 nan 8.240 nan 0.000 0.522 132 G N 0.105 107.636 108.800 -2.114 0.000 2.613 132 G HA2 0.577 4.531 3.960 -0.010 0.000 0.303 132 G HA3 0.577 4.531 3.960 -0.010 0.000 0.303 132 G C -1.078 173.100 174.900 -1.203 0.000 1.312 132 G CA -0.752 43.097 45.100 -2.084 0.000 1.036 132 G HN 0.496 nan 8.290 nan 0.000 0.513 133 H N -0.762 118.100 119.070 -0.346 0.000 2.458 133 H HA 0.382 4.933 4.556 -0.008 0.000 0.330 133 H C -0.411 175.005 175.328 0.147 0.000 1.111 133 H CA -0.350 55.658 56.048 -0.065 0.000 1.245 133 H CB 1.760 31.459 29.762 -0.104 0.000 1.456 133 H HN 0.114 nan 8.280 nan 0.000 0.488 134 V N 2.304 122.362 119.914 0.239 0.000 2.465 134 V HA 0.541 4.655 4.120 -0.010 0.000 0.279 134 V C 0.528 176.628 176.094 0.009 0.000 1.045 134 V CA -0.514 61.878 62.300 0.153 0.000 0.938 134 V CB 0.975 32.868 31.823 0.115 0.000 0.986 134 V HN 0.925 nan 8.190 nan 0.000 0.467 135 A N 3.549 126.328 122.820 -0.069 0.000 2.479 135 A HA 0.952 5.267 4.320 -0.010 0.000 0.296 135 A C 0.186 177.701 177.584 -0.115 0.000 1.121 135 A CA -0.106 51.810 52.037 -0.202 0.000 0.743 135 A CB 1.681 20.337 19.000 -0.573 0.000 1.323 135 A HN 0.986 nan 8.150 nan 0.000 0.415 136 G N -0.695 108.044 108.800 -0.103 0.000 2.532 136 G HA2 0.596 4.550 3.960 -0.010 0.000 0.291 136 G HA3 0.596 4.550 3.960 -0.010 0.000 0.291 136 G C 0.149 175.074 174.900 0.040 0.000 1.349 136 G CA 0.352 45.438 45.100 -0.024 0.000 1.038 136 G HN 1.357 nan 8.290 nan 0.000 0.518 137 T N -3.341 111.256 114.554 0.071 0.000 2.807 137 T HA 0.476 4.821 4.350 -0.010 0.000 0.277 137 T C 0.592 175.380 174.700 0.147 0.000 1.006 137 T CA -0.865 61.315 62.100 0.134 0.000 1.006 137 T CB 2.012 70.941 68.868 0.102 0.000 1.274 137 T HN 0.302 nan 8.240 nan 0.000 0.569 138 R N -0.090 120.520 120.500 0.182 0.000 2.449 138 R HA 0.197 4.532 4.340 -0.010 0.000 0.262 138 R C 0.514 176.875 176.300 0.102 0.000 1.006 138 R CA -0.091 56.104 56.100 0.157 0.000 1.104 138 R CB -0.019 30.381 30.300 0.167 0.000 1.206 138 R HN 0.455 nan 8.270 nan 0.000 0.538 139 K N 1.564 122.016 120.400 0.087 0.000 3.226 139 K HA 0.018 4.333 4.320 -0.010 0.000 0.268 139 K C 0.316 176.953 176.600 0.062 0.000 1.217 139 K CA 0.036 56.361 56.287 0.064 0.000 1.242 139 K CB 0.215 32.746 32.500 0.051 0.000 1.389 139 K HN 0.189 nan 8.250 nan 0.000 0.406 140 T N -2.638 111.960 114.554 0.074 0.000 2.810 140 T HA 0.144 4.488 4.350 -0.010 0.000 0.277 140 T C 0.604 175.354 174.700 0.083 0.000 0.973 140 T CA -0.652 61.497 62.100 0.082 0.000 0.949 140 T CB 1.149 70.072 68.868 0.092 0.000 1.075 140 T HN -0.105 nan 8.240 nan 0.000 0.537 141 T N 3.669 118.288 114.554 0.109 0.000 2.749 141 T HA 0.355 4.699 4.350 -0.010 0.000 0.295 141 T C -2.292 172.484 174.700 0.127 0.000 0.936 141 T CA -0.841 61.322 62.100 0.104 0.000 1.060 141 T CB 0.504 69.436 68.868 0.106 0.000 0.904 141 T HN 0.518 nan 8.240 nan 0.000 0.500 142 P HA 0.156 nan 4.420 nan 0.000 0.262 142 P C 0.967 178.350 177.300 0.137 0.000 1.199 142 P CA 0.600 63.759 63.100 0.099 0.000 0.763 142 P CB 0.594 32.336 31.700 0.070 0.000 0.790 143 G N 3.903 112.800 108.800 0.162 0.000 2.611 143 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.208 143 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.208 143 G C 0.493 175.590 174.900 0.329 0.000 1.201 143 G CA -0.069 45.167 45.100 0.225 0.000 0.739 143 G HN 0.441 nan 8.290 nan 0.000 0.528 144 F N 3.225 123.242 119.950 0.112 0.000 2.769 144 F HA 0.428 4.951 4.527 -0.006 0.000 0.304 144 F C 2.235 178.078 175.800 0.072 0.000 1.158 144 F CA 0.799 58.852 58.000 0.090 0.000 1.398 144 F CB -0.173 38.807 39.000 -0.034 0.000 1.094 144 F HN 0.274 nan 8.300 nan 0.000 0.553 145 R N -0.225 120.348 120.500 0.123 0.000 2.134 145 R HA -0.255 4.079 4.340 -0.010 0.000 0.248 145 R C 2.179 178.481 176.300 0.004 0.000 1.143 145 R CA 2.116 58.256 56.100 0.066 0.000 0.957 145 R CB -0.652 29.698 30.300 0.084 0.000 0.867 145 R HN 0.374 nan 8.270 nan 0.000 0.441 146 L N -0.054 121.164 121.223 -0.009 0.000 2.083 146 L HA -0.111 4.223 4.340 -0.010 0.000 0.209 146 L C 1.924 178.760 176.870 -0.057 0.000 1.083 146 L CA 1.498 56.352 54.840 0.024 0.000 0.752 146 L CB -0.175 41.944 42.059 0.099 0.000 0.899 146 L HN 0.042 nan 8.230 nan 0.000 0.433 147 V N -0.631 119.016 119.914 -0.445 0.000 2.323 147 V HA -0.220 3.894 4.120 -0.010 0.000 0.244 147 V C 2.443 178.356 176.094 -0.302 0.000 1.041 147 V CA 1.749 63.576 62.300 -0.789 0.000 1.025 147 V CB -0.586 30.218 31.823 -1.698 0.000 0.656 147 V HN 0.444 nan 8.190 nan 0.000 0.451 148 E N 0.128 120.210 120.200 -0.198 0.000 2.085 148 E HA -0.247 4.097 4.350 -0.010 0.000 0.194 148 E C 2.312 178.925 176.600 0.021 0.000 0.994 148 E CA 1.342 57.737 56.400 -0.009 0.000 0.801 148 E CB -0.148 29.591 29.700 0.065 0.000 0.743 148 E HN 0.528 nan 8.360 nan 0.000 0.453 149 K N -0.154 120.267 120.400 0.036 0.000 2.097 149 K HA -0.190 4.124 4.320 -0.010 0.000 0.206 149 K C 2.109 178.764 176.600 0.092 0.000 1.049 149 K CA 1.130 57.453 56.287 0.061 0.000 0.933 149 K CB -0.226 32.321 32.500 0.077 0.000 0.717 149 K HN 0.176 nan 8.250 nan 0.000 0.442 150 Y N 1.405 121.709 120.300 0.006 0.000 2.145 150 Y HA -0.171 4.372 4.550 -0.011 0.000 0.286 150 Y C 2.220 178.131 175.900 0.017 0.000 1.145 150 Y CA 1.614 59.741 58.100 0.045 0.000 1.148 150 Y CB -0.817 37.734 38.460 0.151 0.000 0.981 150 Y HN 0.035 nan 8.280 nan 0.000 0.507 151 G N 0.709 109.502 108.800 -0.013 0.000 2.514 151 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.217 151 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.217 151 G C 1.750 176.581 174.900 -0.115 0.000 1.198 151 G CA 1.493 46.540 45.100 -0.088 0.000 0.780 151 G HN 0.457 nan 8.290 nan 0.000 0.565 152 L N -0.008 121.177 121.223 -0.063 0.000 2.013 152 L HA -0.123 4.211 4.340 -0.010 0.000 0.212 152 L C 2.955 179.766 176.870 -0.098 0.000 1.073 152 L CA 0.919 55.720 54.840 -0.064 0.000 0.753 152 L CB -0.570 41.464 42.059 -0.042 0.000 0.890 152 L HN 0.185 nan 8.230 nan 0.000 0.432 153 L N -0.858 120.293 121.223 -0.119 0.000 2.265 153 L HA -0.163 4.172 4.340 -0.010 0.000 0.215 153 L C 2.384 179.140 176.870 -0.191 0.000 1.117 153 L CA 0.616 55.375 54.840 -0.135 0.000 0.782 153 L CB -0.331 41.663 42.059 -0.107 0.000 0.914 153 L HN 0.141 nan 8.230 nan 0.000 0.441 154 V N -0.389 119.354 119.914 -0.284 0.000 2.446 154 V HA -0.063 4.051 4.120 -0.010 0.000 0.244 154 V C 2.390 178.389 176.094 -0.158 0.000 1.039 154 V CA 1.681 63.808 62.300 -0.288 0.000 1.045 154 V CB -0.731 30.838 31.823 -0.424 0.000 0.681 154 V HN 0.510 nan 8.190 nan 0.000 0.459 155 G N -0.948 107.778 108.800 -0.124 0.000 2.848 155 G HA2 0.322 4.276 3.960 -0.010 0.000 0.208 155 G HA3 0.322 4.276 3.960 -0.010 0.000 0.208 155 G C 1.251 176.118 174.900 -0.056 0.000 1.152 155 G CA 0.833 45.890 45.100 -0.072 0.000 0.789 155 G HN 0.911 nan 8.290 nan 0.000 0.531 156 G N -1.173 107.587 108.800 -0.067 0.000 2.213 156 G HA2 0.076 4.030 3.960 -0.010 0.000 0.226 156 G HA3 0.076 4.030 3.960 -0.010 0.000 0.226 156 G C 0.917 175.792 174.900 -0.042 0.000 0.992 156 G CA 0.671 45.743 45.100 -0.047 0.000 0.632 156 G HN 1.193 nan 8.290 nan 0.000 0.511 157 A N 0.174 122.964 122.820 -0.051 0.000 2.238 157 A HA 0.864 5.178 4.320 -0.010 0.000 0.276 157 A C 0.911 178.442 177.584 -0.088 0.000 1.464 157 A CA 1.377 53.380 52.037 -0.057 0.000 0.835 157 A CB -0.070 18.895 19.000 -0.058 0.000 1.277 157 A HN 2.337 nan 8.150 nan 0.000 0.534 158 A N -2.207 120.537 122.820 -0.127 0.000 2.547 158 A HA 0.563 4.877 4.320 -0.010 0.000 0.297 158 A C 0.154 177.625 177.584 -0.188 0.000 1.056 158 A CA 0.252 52.184 52.037 -0.174 0.000 0.688 158 A CB 0.698 19.549 19.000 -0.248 0.000 1.282 158 A HN 1.683 nan 8.150 nan 0.000 0.400 159 S N 1.689 117.303 115.700 -0.144 0.000 2.743 159 S HA 0.291 4.755 4.470 -0.010 0.000 0.230 159 S C 0.749 175.258 174.600 -0.153 0.000 0.950 159 S CA 0.196 58.332 58.200 -0.106 0.000 0.976 159 S CB -0.774 62.405 63.200 -0.035 0.000 0.779 159 S HN 0.901 nan 8.310 nan 0.000 0.487 160 H N 2.039 120.917 119.070 -0.319 0.000 1.458 160 H HA -0.184 4.365 4.556 -0.010 0.000 0.093 160 H C 0.714 175.890 175.328 -0.254 0.000 2.098 160 H CA 1.365 57.145 56.048 -0.446 0.000 1.898 160 H CB -0.282 28.779 29.762 -1.168 0.000 2.253 160 H HN 0.449 nan 8.280 nan 0.000 0.960 161 R N 0.326 120.871 120.500 0.075 0.000 2.317 161 R HA 0.085 4.420 4.340 -0.010 0.000 0.208 161 R C 1.694 178.152 176.300 0.264 0.000 0.914 161 R CA 0.201 56.387 56.100 0.142 0.000 1.060 161 R CB 0.144 30.537 30.300 0.153 0.000 1.015 161 R HN 0.446 nan 8.270 nan 0.000 0.498 162 Y N 1.501 121.837 120.300 0.059 0.000 2.181 162 Y HA -0.186 4.357 4.550 -0.010 0.000 0.253 162 Y C 1.982 177.903 175.900 0.035 0.000 1.066 162 Y CA 0.135 58.253 58.100 0.030 0.000 1.060 162 Y CB -0.178 38.300 38.460 0.031 0.000 1.002 162 Y HN 0.030 nan 8.280 nan 0.000 0.475 163 D N 0.644 121.188 120.400 0.239 0.000 2.219 163 D HA -0.051 4.584 4.640 -0.010 0.000 0.205 163 D C 0.801 177.153 176.300 0.086 0.000 0.970 163 D CA 0.797 54.876 54.000 0.131 0.000 0.851 163 D CB -0.118 40.748 40.800 0.109 0.000 0.943 163 D HN 0.180 nan 8.370 nan 0.000 0.488 168 V N 1.144 121.029 119.914 -0.047 0.000 5.695 168 V HA -0.272 3.842 4.120 -0.010 0.000 0.267 168 V C 0.848 176.876 176.094 -0.110 0.000 0.705 168 V CA 1.807 64.070 62.300 -0.061 0.000 0.971 168 V CB -1.313 30.498 31.823 -0.020 0.000 1.119 168 V HN 0.835 nan 8.190 nan 0.000 0.429 169 M N 5.917 125.396 119.600 -0.202 0.000 2.245 169 M HA 0.440 4.914 4.480 -0.010 0.000 0.330 169 M C -0.109 175.987 176.300 -0.339 0.000 1.098 169 M CA 0.533 55.670 55.300 -0.271 0.000 1.172 169 M CB 1.194 33.563 32.600 -0.384 0.000 1.467 169 M HN 0.230 nan 8.290 nan 0.000 0.454 170 V N 5.338 125.027 119.914 -0.375 0.000 2.320 170 V HA 0.324 4.438 4.120 -0.010 0.000 0.268 170 V C -0.215 175.583 176.094 -0.493 0.000 1.021 170 V CA -0.875 61.103 62.300 -0.536 0.000 0.813 170 V CB 0.544 32.254 31.823 -0.190 0.000 1.054 170 V HN 0.866 nan 8.190 nan 0.000 0.444 171 K N 2.494 122.444 120.400 -0.750 0.000 2.336 171 K HA 0.064 4.378 4.320 -0.010 0.000 0.262 171 K C 1.322 177.865 176.600 -0.094 0.000 0.992 171 K CA 0.213 56.333 56.287 -0.278 0.000 0.927 171 K CB 0.693 33.115 32.500 -0.130 0.000 0.956 171 K HN 0.764 nan 8.250 nan 0.000 0.495 172 D N 1.967 122.357 120.400 -0.016 0.000 2.158 172 D HA -0.297 4.338 4.640 -0.010 0.000 0.197 172 D C 0.710 177.051 176.300 0.067 0.000 0.995 172 D CA 1.559 55.574 54.000 0.025 0.000 0.846 172 D CB -0.217 40.602 40.800 0.032 0.000 0.941 172 D HN 0.418 nan 8.370 nan 0.000 0.456 173 N N 0.814 119.573 118.700 0.099 0.000 2.137 173 N HA -0.175 4.559 4.740 -0.010 0.000 0.190 173 N C 1.725 177.334 175.510 0.164 0.000 1.017 173 N CA 1.226 54.349 53.050 0.122 0.000 0.859 173 N CB -0.555 38.007 38.487 0.125 0.000 1.002 173 N HN 0.461 nan 8.380 nan 0.000 0.428 174 H N 0.551 119.615 119.070 -0.010 0.000 2.293 174 H HA -0.008 4.542 4.556 -0.010 0.000 0.300 174 H C 2.299 177.623 175.328 -0.007 0.000 1.082 174 H CA 0.955 56.995 56.048 -0.013 0.000 1.308 174 H CB -0.666 29.084 29.762 -0.019 0.000 1.375 174 H HN -0.056 nan 8.280 nan 0.000 0.495 175 V N 0.185 120.185 119.914 0.143 0.000 2.324 175 V HA -0.243 3.871 4.120 -0.010 0.000 0.250 175 V C 2.542 178.667 176.094 0.052 0.000 1.060 175 V CA 1.672 64.016 62.300 0.073 0.000 1.042 175 V CB -0.809 31.043 31.823 0.049 0.000 0.650 175 V HN 0.245 nan 8.190 nan 0.000 0.450 176 V N 0.239 120.184 119.914 0.052 0.000 2.343 176 V HA -0.254 3.860 4.120 -0.010 0.000 0.247 176 V C 2.613 178.721 176.094 0.023 0.000 1.051 176 V CA 2.148 64.468 62.300 0.033 0.000 1.036 176 V CB -1.080 30.762 31.823 0.032 0.000 0.654 176 V HN 0.576 nan 8.190 nan 0.000 0.451 177 A N -0.309 122.524 122.820 0.021 0.000 1.903 177 A HA 0.159 4.474 4.320 -0.010 0.000 0.213 177 A C 2.354 179.939 177.584 0.001 0.000 1.185 177 A CA 1.378 53.415 52.037 0.000 0.000 0.628 177 A CB -0.607 18.379 19.000 -0.024 0.000 0.830 177 A HN 0.524 nan 8.150 nan 0.000 0.446 178 A N -1.077 121.751 122.820 0.013 0.000 2.015 178 A HA 0.367 4.681 4.320 -0.010 0.000 0.219 178 A C 1.606 179.197 177.584 0.012 0.000 1.163 178 A CA 1.404 53.448 52.037 0.012 0.000 0.646 178 A CB -0.977 18.040 19.000 0.028 0.000 0.806 178 A HN 2.036 nan 8.150 nan 0.000 0.448 179 G N -1.809 107.000 108.800 0.016 0.000 2.956 179 G HA2 0.450 4.404 3.960 -0.010 0.000 0.263 179 G HA3 0.450 4.404 3.960 -0.010 0.000 0.263 179 G C 0.829 175.740 174.900 0.017 0.000 1.090 179 G CA 0.154 45.262 45.100 0.013 0.000 1.185 179 G HN 2.394 nan 8.290 nan 0.000 0.566 180 G N -1.394 107.419 108.800 0.021 0.000 2.767 180 G HA2 0.154 4.108 3.960 -0.010 0.000 0.686 180 G HA3 0.154 4.108 3.960 -0.010 0.000 0.686 180 G C 0.972 175.888 174.900 0.026 0.000 1.213 180 G CA 0.399 45.512 45.100 0.023 0.000 0.803 180 G HN 1.851 nan 8.290 nan 0.000 0.603 181 V N 1.152 121.083 119.914 0.028 0.000 2.688 181 V HA -0.115 3.999 4.120 -0.010 0.000 0.256 181 V C 2.485 178.595 176.094 0.027 0.000 1.084 181 V CA 2.994 65.311 62.300 0.029 0.000 1.103 181 V CB -0.089 31.752 31.823 0.030 0.000 0.688 181 V HN 0.803 nan 8.190 nan 0.000 0.480 182 E N 0.086 120.301 120.200 0.024 0.000 2.107 182 E HA -0.148 4.196 4.350 -0.010 0.000 0.191 182 E C 2.277 178.888 176.600 0.019 0.000 0.982 182 E CA 1.168 57.582 56.400 0.023 0.000 0.809 182 E CB -0.075 29.637 29.700 0.019 0.000 0.756 182 E HN 0.623 nan 8.360 nan 0.000 0.459 183 K N -0.113 120.297 120.400 0.018 0.000 2.167 183 K HA 0.064 4.378 4.320 -0.010 0.000 0.203 183 K C 1.984 178.594 176.600 0.017 0.000 1.052 183 K CA 0.759 57.055 56.287 0.014 0.000 0.956 183 K CB 0.070 32.577 32.500 0.012 0.000 0.735 183 K HN -0.017 nan 8.250 nan 0.000 0.451 184 A N 1.139 123.974 122.820 0.025 0.000 2.121 184 A HA -0.067 4.247 4.320 -0.010 0.000 0.218 184 A C 2.096 179.697 177.584 0.029 0.000 1.154 184 A CA 0.929 52.988 52.037 0.037 0.000 0.679 184 A CB -0.268 18.765 19.000 0.056 0.000 0.795 184 A HN 0.154 nan 8.150 nan 0.000 0.458 185 V N -0.447 119.479 119.914 0.020 0.000 2.992 185 V HA -0.029 4.085 4.120 -0.010 0.000 0.250 185 V C 2.308 178.405 176.094 0.004 0.000 1.090 185 V CA 1.682 63.990 62.300 0.013 0.000 1.101 185 V CB -0.501 31.334 31.823 0.020 0.000 0.743 185 V HN 0.679 nan 8.190 nan 0.000 0.468 186 R N 0.627 121.130 120.500 0.005 0.000 2.062 186 R HA -0.026 4.309 4.340 -0.010 0.000 0.231 186 R C 2.181 178.475 176.300 -0.011 0.000 1.136 186 R CA 1.770 57.868 56.100 -0.004 0.000 0.948 186 R CB -0.667 29.633 30.300 -0.001 0.000 0.845 186 R HN 0.494 nan 8.270 nan 0.000 0.430 187 A N 0.599 123.417 122.820 -0.004 0.000 2.125 187 A HA -0.022 4.292 4.320 -0.010 0.000 0.219 187 A C 2.180 179.759 177.584 -0.007 0.000 1.156 187 A CA 1.432 53.466 52.037 -0.006 0.000 0.671 187 A CB -0.502 18.498 19.000 0.001 0.000 0.794 187 A HN 0.603 nan 8.150 nan 0.000 0.459 188 A N -0.014 122.803 122.820 -0.005 0.000 1.832 188 A HA -0.067 4.247 4.320 -0.010 0.000 0.214 188 A C 2.088 179.650 177.584 -0.037 0.000 1.204 188 A CA 1.147 53.178 52.037 -0.009 0.000 0.606 188 A CB -0.397 18.599 19.000 -0.006 0.000 0.849 188 A HN 0.333 nan 8.150 nan 0.000 0.445 189 R N 0.058 120.525 120.500 -0.055 0.000 2.280 189 R HA -0.037 4.297 4.340 -0.010 0.000 0.207 189 R C 2.071 178.306 176.300 -0.108 0.000 1.043 189 R CA 0.917 56.954 56.100 -0.105 0.000 1.006 189 R CB -0.859 29.371 30.300 -0.117 0.000 0.885 189 R HN 0.833 nan 8.270 nan 0.000 0.467 190 Q N 0.622 120.382 119.800 -0.066 0.000 1.895 190 Q HA -0.194 4.140 4.340 -0.010 0.000 0.217 190 Q C 1.862 177.829 176.000 -0.056 0.000 1.003 190 Q CA 2.350 58.121 55.803 -0.054 0.000 0.871 190 Q CB -0.113 28.606 28.738 -0.032 0.000 0.941 190 Q HN 0.282 nan 8.270 nan 0.000 0.421 191 A N 0.663 123.457 122.820 -0.042 0.000 1.855 191 A HA 0.126 4.440 4.320 -0.010 0.000 0.215 191 A C 1.286 178.845 177.584 -0.043 0.000 1.191 191 A CA 1.037 53.054 52.037 -0.035 0.000 0.613 191 A CB -1.004 17.982 19.000 -0.023 0.000 0.829 191 A HN 0.563 nan 8.150 nan 0.000 0.442 192 A N 0.715 123.507 122.820 -0.048 0.000 2.535 192 A HA 0.283 4.597 4.320 -0.010 0.000 0.290 192 A C 0.831 178.352 177.584 -0.105 0.000 1.270 192 A CA 0.622 52.629 52.037 -0.050 0.000 0.937 192 A CB -0.520 18.456 19.000 -0.039 0.000 1.096 192 A HN 0.568 nan 8.150 nan 0.000 0.534 193 D N 2.393 122.745 120.400 -0.080 0.000 2.137 193 D HA -0.059 4.576 4.640 -0.010 0.000 0.193 193 D C 0.116 176.243 176.300 -0.288 0.000 0.993 193 D CA 2.032 55.953 54.000 -0.131 0.000 0.846 193 D CB -0.014 40.792 40.800 0.009 0.000 0.990 193 D HN 0.422 nan 8.370 nan 0.000 0.448 198 V N 1.625 121.538 119.914 -0.002 0.000 2.483 198 V HA 0.569 4.683 4.120 -0.010 0.000 0.295 198 V C -0.263 175.818 176.094 -0.021 0.000 1.035 198 V CA -0.467 61.823 62.300 -0.017 0.000 0.896 198 V CB 1.277 33.087 31.823 -0.020 0.000 0.986 198 V HN 0.844 nan 8.190 nan 0.000 0.447 199 E N 3.699 123.878 120.200 -0.035 0.000 2.244 199 E HA 0.648 4.992 4.350 -0.010 0.000 0.260 199 E C -1.562 175.002 176.600 -0.060 0.000 0.884 199 E CA -0.712 55.667 56.400 -0.034 0.000 0.777 199 E CB 1.980 31.669 29.700 -0.017 0.000 1.197 199 E HN 0.329 nan 8.360 nan 0.000 0.416 200 V N 2.920 122.808 119.914 -0.044 0.000 2.567 200 V HA 0.191 4.305 4.120 -0.010 0.000 0.289 200 V C 0.392 176.460 176.094 -0.044 0.000 1.049 200 V CA -0.659 61.608 62.300 -0.054 0.000 0.969 200 V CB 1.380 33.188 31.823 -0.025 0.000 0.995 200 V HN 0.832 nan 8.190 nan 0.000 0.471 201 E N 2.788 122.952 120.200 -0.060 0.000 2.180 201 E HA 0.284 4.628 4.350 -0.010 0.000 0.283 201 E C -1.322 175.284 176.600 0.010 0.000 1.061 201 E CA -0.369 56.013 56.400 -0.030 0.000 0.861 201 E CB 0.670 30.339 29.700 -0.052 0.000 1.056 201 E HN 0.818 nan 8.360 nan 0.000 0.407 202 C N 3.254 122.576 119.300 0.037 0.000 2.455 202 C HA 0.318 4.773 4.460 -0.010 0.000 0.320 202 C C 1.149 176.259 174.990 0.201 0.000 1.226 202 C CA -0.711 58.361 59.018 0.090 0.000 1.569 202 C CB 1.176 28.956 27.740 0.068 0.000 2.200 202 C HN 0.791 nan 8.230 nan 0.000 0.491 203 S N 0.727 116.568 115.700 0.234 0.000 2.540 203 S HA 0.208 4.672 4.470 -0.010 0.000 0.222 203 S C 0.525 175.278 174.600 0.255 0.000 1.008 203 S CA 0.315 58.695 58.200 0.300 0.000 0.939 203 S CB -0.044 63.226 63.200 0.117 0.000 0.865 203 S HN 0.997 nan 8.310 nan 0.000 0.499 204 S N 0.177 116.058 115.700 0.302 0.000 2.595 204 S HA 0.503 4.968 4.470 -0.010 0.000 0.281 204 S C 0.460 175.298 174.600 0.396 0.000 1.117 204 S CA -0.731 57.579 58.200 0.184 0.000 0.873 204 S CB 1.086 64.314 63.200 0.047 0.000 1.108 204 S HN 0.123 nan 8.310 nan 0.000 0.477 205 L N 1.442 122.861 121.223 0.327 0.000 2.079 205 L HA -0.023 4.312 4.340 -0.010 0.000 0.210 205 L C 2.524 179.481 176.870 0.146 0.000 1.081 205 L CA 2.505 57.504 54.840 0.264 0.000 0.752 205 L CB -1.052 41.114 42.059 0.178 0.000 0.896 205 L HN 0.977 nan 8.230 nan 0.000 0.433 206 Q N 0.308 120.172 119.800 0.107 0.000 1.967 206 Q HA -0.228 4.106 4.340 -0.010 0.000 0.202 206 Q C 2.074 178.119 176.000 0.074 0.000 0.985 206 Q CA 2.444 58.290 55.803 0.071 0.000 0.839 206 Q CB -0.402 28.365 28.738 0.049 0.000 0.906 206 Q HN 0.681 nan 8.270 nan 0.000 0.423 207 E N 0.074 120.325 120.200 0.084 0.000 2.049 207 E HA -0.275 4.069 4.350 -0.010 0.000 0.198 207 E C 1.950 178.594 176.600 0.072 0.000 1.007 207 E CA 1.129 57.574 56.400 0.075 0.000 0.809 207 E CB -0.436 29.315 29.700 0.085 0.000 0.749 207 E HN 0.488 nan 8.360 nan 0.000 0.450 208 A N 1.210 124.084 122.820 0.091 0.000 1.884 208 A HA -0.240 4.075 4.320 -0.010 0.000 0.219 208 A C 2.602 180.218 177.584 0.053 0.000 1.197 208 A CA 2.069 54.138 52.037 0.055 0.000 0.637 208 A CB -1.042 17.979 19.000 0.035 0.000 0.827 208 A HN 0.151 nan 8.150 nan 0.000 0.450 209 V N -0.280 119.670 119.914 0.060 0.000 2.295 209 V HA -0.333 3.781 4.120 -0.010 0.000 0.246 209 V C 2.664 178.791 176.094 0.055 0.000 1.049 209 V CA 2.305 64.638 62.300 0.056 0.000 1.024 209 V CB -1.054 30.798 31.823 0.049 0.000 0.648 209 V HN 0.650 nan 8.190 nan 0.000 0.447 210 Q N -0.116 119.714 119.800 0.049 0.000 2.077 210 Q HA -0.258 4.076 4.340 -0.010 0.000 0.206 210 Q C 2.455 178.486 176.000 0.050 0.000 0.989 210 Q CA 2.048 57.877 55.803 0.044 0.000 0.853 210 Q CB -0.506 28.256 28.738 0.039 0.000 0.907 210 Q HN 0.679 nan 8.270 nan 0.000 0.418 211 A N 1.209 124.059 122.820 0.051 0.000 1.883 211 A HA -0.232 4.083 4.320 -0.010 0.000 0.217 211 A C 2.330 179.960 177.584 0.077 0.000 1.186 211 A CA 1.896 53.964 52.037 0.052 0.000 0.624 211 A CB -1.105 17.918 19.000 0.039 0.000 0.822 211 A HN 0.447 nan 8.150 nan 0.000 0.444 212 A N -0.290 122.586 122.820 0.094 0.000 1.859 212 A HA -0.283 4.031 4.320 -0.010 0.000 0.218 212 A C 1.941 179.654 177.584 0.214 0.000 1.209 212 A CA 1.966 54.100 52.037 0.163 0.000 0.639 212 A CB -0.853 18.241 19.000 0.157 0.000 0.835 212 A HN 0.638 nan 8.150 nan 0.000 0.450 213 E N -0.628 119.645 120.200 0.122 0.000 2.204 213 E HA -0.108 4.237 4.350 -0.010 0.000 0.195 213 E C 2.072 178.720 176.600 0.080 0.000 0.990 213 E CA 0.733 57.174 56.400 0.068 0.000 0.821 213 E CB -0.279 29.431 29.700 0.018 0.000 0.750 213 E HN 0.630 nan 8.360 nan 0.000 0.477 214 A N 0.511 123.381 122.820 0.083 0.000 2.225 214 A HA 0.044 4.358 4.320 -0.010 0.000 0.215 214 A C 1.538 179.179 177.584 0.096 0.000 1.164 214 A CA 1.062 53.140 52.037 0.069 0.000 0.710 214 A CB -0.423 18.608 19.000 0.053 0.000 0.780 214 A HN 0.331 nan 8.150 nan 0.000 0.473 215 G N -2.136 106.764 108.800 0.167 0.000 2.270 215 G HA2 0.227 4.181 3.960 -0.010 0.000 0.224 215 G HA3 0.227 4.181 3.960 -0.010 0.000 0.224 215 G C 0.062 175.034 174.900 0.119 0.000 1.079 215 G CA 0.137 45.368 45.100 0.219 0.000 0.807 215 G HN 1.524 nan 8.290 nan 0.000 0.492 216 A N -0.361 122.515 122.820 0.093 0.000 2.306 216 A HA 0.723 5.037 4.320 -0.010 0.000 0.314 216 A C 1.020 178.566 177.584 -0.063 0.000 1.164 216 A CA 0.194 52.241 52.037 0.016 0.000 0.822 216 A CB 0.678 19.691 19.000 0.023 0.000 1.130 216 A HN 0.193 nan 8.150 nan 0.000 0.496 217 D N 0.667 121.024 120.400 -0.072 0.000 2.162 217 D HA 0.059 4.694 4.640 -0.010 0.000 0.205 217 D C -0.304 175.950 176.300 -0.076 0.000 0.964 217 D CA 1.395 55.327 54.000 -0.113 0.000 0.847 217 D CB 0.108 40.871 40.800 -0.062 0.000 0.988 217 D HN 0.345 nan 8.370 nan 0.000 0.480 218 L N 0.835 122.039 121.223 -0.032 0.000 2.385 218 L HA 0.311 4.646 4.340 -0.010 0.000 0.273 218 L C -0.456 176.411 176.870 -0.005 0.000 0.990 218 L CA -0.695 54.142 54.840 -0.006 0.000 0.821 218 L CB 2.561 44.633 42.059 0.021 0.000 1.279 218 L HN -0.338 nan 8.230 nan 0.000 0.412 219 V N 3.902 123.816 119.914 -0.001 0.000 2.370 219 V HA 0.397 4.512 4.120 -0.010 0.000 0.283 219 V C -0.397 175.686 176.094 -0.018 0.000 1.023 219 V CA -0.589 61.705 62.300 -0.009 0.000 0.857 219 V CB 1.730 33.547 31.823 -0.010 0.000 0.985 219 V HN 0.515 nan 8.190 nan 0.000 0.443 220 L N 7.290 128.500 121.223 -0.022 0.000 2.255 220 L HA 0.478 4.812 4.340 -0.010 0.000 0.289 220 L C -0.371 176.463 176.870 -0.059 0.000 1.046 220 L CA 0.192 55.020 54.840 -0.020 0.000 0.816 220 L CB 0.618 42.675 42.059 -0.004 0.000 1.197 220 L HN 0.524 nan 8.230 nan 0.000 0.427 221 L N 5.036 126.174 121.223 -0.143 0.000 2.282 221 L HA 0.328 4.662 4.340 -0.010 0.000 0.287 221 L C -0.259 176.544 176.870 -0.112 0.000 1.075 221 L CA -0.324 54.301 54.840 -0.358 0.000 0.839 221 L CB 0.605 42.225 42.059 -0.731 0.000 1.219 221 L HN 0.620 nan 8.230 nan 0.000 0.434 222 D N 2.885 123.363 120.400 0.130 0.000 2.168 222 D HA 0.169 4.803 4.640 -0.010 0.000 0.246 222 D C 0.693 177.215 176.300 0.369 0.000 1.050 222 D CA -0.257 53.873 54.000 0.216 0.000 0.857 222 D CB 0.725 41.606 40.800 0.135 0.000 1.169 222 D HN 0.368 nan 8.370 nan 0.000 0.453 223 N N 1.768 120.618 118.700 0.251 0.000 2.708 223 N HA -0.221 4.514 4.740 -0.010 0.000 0.251 223 N C -0.763 174.891 175.510 0.240 0.000 1.123 223 N CA 0.584 53.755 53.050 0.203 0.000 0.739 223 N CB -1.025 37.525 38.487 0.106 0.000 1.113 223 N HN 0.319 nan 8.380 nan 0.000 0.561 224 F N 1.183 121.180 119.950 0.079 0.000 2.399 224 F HA 0.240 4.762 4.527 -0.009 0.000 0.313 224 F C 1.512 177.346 175.800 0.057 0.000 1.202 224 F CA -0.002 58.025 58.000 0.045 0.000 1.192 224 F CB 0.483 39.492 39.000 0.015 0.000 1.256 224 F HN -0.113 nan 8.300 nan 0.000 0.558 225 K N 2.321 122.800 120.400 0.132 0.000 2.207 225 K HA 0.358 4.672 4.320 -0.010 0.000 0.255 225 K C -2.493 174.026 176.600 -0.134 0.000 0.941 225 K CA -1.961 54.317 56.287 -0.014 0.000 0.825 225 K CB 1.045 33.526 32.500 -0.033 0.000 1.119 225 K HN 0.138 nan 8.250 nan 0.000 0.430 226 P HA -0.323 nan 4.420 nan 0.000 0.222 226 P C 0.960 178.194 177.300 -0.109 0.000 1.159 226 P CA 1.906 64.761 63.100 -0.408 0.000 0.920 226 P CB 0.116 31.579 31.700 -0.395 0.000 0.793 227 E N -0.195 119.986 120.200 -0.031 0.000 2.268 227 E HA -0.158 4.186 4.350 -0.010 0.000 0.195 227 E C 1.254 177.882 176.600 0.047 0.000 0.995 227 E CA 1.011 57.434 56.400 0.039 0.000 0.836 227 E CB -0.580 29.127 29.700 0.013 0.000 0.763 227 E HN 0.317 nan 8.360 nan 0.000 0.491 228 E N 0.360 120.587 120.200 0.044 0.000 2.481 228 E HA 0.099 4.443 4.350 -0.010 0.000 0.198 228 E C 1.661 178.404 176.600 0.238 0.000 1.027 228 E CA -0.071 56.394 56.400 0.107 0.000 0.900 228 E CB 0.241 29.970 29.700 0.049 0.000 0.993 228 E HN 0.224 nan 8.360 nan 0.000 0.482 229 L N 0.496 121.777 121.223 0.096 0.000 2.185 229 L HA 0.046 4.380 4.340 -0.010 0.000 0.198 229 L C 2.105 178.886 176.870 -0.149 0.000 1.079 229 L CA 1.456 56.261 54.840 -0.058 0.000 0.780 229 L CB -0.465 41.438 42.059 -0.261 0.000 0.955 229 L HN 0.021 nan 8.230 nan 0.000 0.462 230 H N 0.676 119.752 119.070 0.010 0.000 2.353 230 H HA -0.087 4.463 4.556 -0.010 0.000 0.298 230 H C -0.714 174.613 175.328 -0.001 0.000 1.103 230 H CA 2.208 58.264 56.048 0.014 0.000 1.293 230 H CB -1.857 27.912 29.762 0.011 0.000 1.372 230 H HN 0.413 nan 8.280 nan 0.000 0.501 231 P HA -0.088 nan 4.420 nan 0.000 0.215 231 P C 1.511 178.820 177.300 0.016 0.000 1.157 231 P CA 1.563 64.692 63.100 0.049 0.000 0.863 231 P CB -0.110 31.625 31.700 0.058 0.000 0.787 232 T N 0.471 115.046 114.554 0.035 0.000 2.720 232 T HA -0.106 4.238 4.350 -0.010 0.000 0.268 232 T C 2.130 176.811 174.700 -0.032 0.000 1.037 232 T CA 1.851 63.962 62.100 0.019 0.000 1.144 232 T CB -0.915 67.980 68.868 0.045 0.000 0.864 232 T HN 0.104 nan 8.240 nan 0.000 0.444 233 A N 1.365 124.159 122.820 -0.043 0.000 1.902 233 A HA -0.144 4.170 4.320 -0.010 0.000 0.217 233 A C 2.567 180.113 177.584 -0.064 0.000 1.181 233 A CA 2.161 54.191 52.037 -0.013 0.000 0.623 233 A CB -1.381 17.658 19.000 0.064 0.000 0.818 233 A HN 0.468 nan 8.150 nan 0.000 0.443 234 T N -0.016 114.433 114.554 -0.175 0.000 2.635 234 T HA -0.185 4.159 4.350 -0.010 0.000 0.267 234 T C 1.903 176.459 174.700 -0.241 0.000 1.040 234 T CA 1.899 63.729 62.100 -0.451 0.000 1.156 234 T CB -0.667 68.026 68.868 -0.293 0.000 0.863 234 T HN 0.194 nan 8.240 nan 0.000 0.430 235 V N 2.109 121.962 119.914 -0.103 0.000 2.214 235 V HA -0.189 3.925 4.120 -0.010 0.000 0.247 235 V C 2.617 178.707 176.094 -0.006 0.000 1.051 235 V CA 1.524 63.800 62.300 -0.039 0.000 1.003 235 V CB -0.955 30.864 31.823 -0.006 0.000 0.635 235 V HN 0.361 nan 8.190 nan 0.000 0.447 236 L N -0.159 121.071 121.223 0.012 0.000 2.011 236 L HA -0.217 4.118 4.340 -0.010 0.000 0.225 236 L C 1.865 178.787 176.870 0.085 0.000 1.084 236 L CA 1.943 56.817 54.840 0.056 0.000 0.791 236 L CB -1.394 40.693 42.059 0.046 0.000 0.898 236 L HN 0.389 nan 8.230 nan 0.000 0.440 237 K N 0.115 120.562 120.400 0.077 0.000 3.358 237 K HA 0.168 4.483 4.320 -0.010 0.000 0.297 237 K C 0.823 177.491 176.600 0.112 0.000 1.064 237 K CA 0.664 57.039 56.287 0.146 0.000 1.144 237 K CB -0.203 32.491 32.500 0.324 0.000 1.289 237 K HN 0.399 nan 8.250 nan 0.000 0.372 238 A N -0.356 122.515 122.820 0.085 0.000 2.233 238 A HA -0.102 4.212 4.320 -0.010 0.000 0.163 238 A C 1.728 179.350 177.584 0.064 0.000 1.845 238 A CA -0.005 52.069 52.037 0.062 0.000 1.390 238 A CB 0.140 19.149 19.000 0.016 0.000 1.601 238 A HN 0.344 nan 8.150 nan 0.000 0.398 239 Q N -1.597 118.249 119.800 0.078 0.000 2.178 239 Q HA 0.445 4.779 4.340 -0.010 0.000 0.195 239 Q C 0.422 176.478 176.000 0.093 0.000 0.960 239 Q CA 0.536 56.371 55.803 0.055 0.000 0.843 239 Q CB 0.129 28.896 28.738 0.049 0.000 0.927 239 Q HN 0.452 nan 8.270 nan 0.000 0.487 240 F N 2.029 121.994 119.950 0.026 0.000 2.493 240 F HA 0.380 4.902 4.527 -0.009 0.000 0.329 240 F C -1.959 173.864 175.800 0.037 0.000 1.126 240 F CA -3.069 54.949 58.000 0.029 0.000 0.937 240 F CB 2.347 41.364 39.000 0.028 0.000 1.146 240 F HN -0.018 nan 8.300 nan 0.000 0.442 241 P HA -0.093 nan 4.420 nan 0.000 0.216 241 P C 1.154 178.480 177.300 0.043 0.000 1.154 241 P CA 1.016 64.217 63.100 0.168 0.000 0.857 241 P CB 0.055 31.849 31.700 0.156 0.000 0.787 242 S N -0.563 115.099 115.700 -0.062 0.000 2.584 242 S HA 0.017 4.482 4.470 -0.010 0.000 0.240 242 S C 0.959 175.399 174.600 -0.266 0.000 0.975 242 S CA 0.019 58.103 58.200 -0.193 0.000 0.949 242 S CB -1.374 61.665 63.200 -0.268 0.000 0.761 242 S HN -0.083 nan 8.310 nan 0.000 0.536 243 V N 2.226 121.986 119.914 -0.256 0.000 2.406 243 V HA 0.680 4.794 4.120 -0.010 0.000 0.272 243 V C 0.604 176.675 176.094 -0.039 0.000 1.043 243 V CA -0.426 61.771 62.300 -0.171 0.000 0.915 243 V CB 0.391 32.147 31.823 -0.112 0.000 0.988 243 V HN 0.560 nan 8.190 nan 0.000 0.466 244 A N 5.123 127.930 122.820 -0.021 0.000 2.269 244 A HA 0.847 5.162 4.320 -0.010 0.000 0.319 244 A C -0.548 177.063 177.584 0.045 0.000 1.110 244 A CA -0.551 51.503 52.037 0.028 0.000 0.847 244 A CB 1.362 20.384 19.000 0.038 0.000 1.161 244 A HN 0.622 nan 8.150 nan 0.000 0.497 245 V N 1.337 121.297 119.914 0.077 0.000 2.444 245 V HA 0.362 4.476 4.120 -0.010 0.000 0.294 245 V C -0.109 176.045 176.094 0.100 0.000 1.022 245 V CA -0.490 61.851 62.300 0.068 0.000 0.850 245 V CB 1.383 33.248 31.823 0.069 0.000 0.992 245 V HN 0.950 nan 8.190 nan 0.000 0.426 246 E N 2.882 123.126 120.200 0.075 0.000 2.179 246 E HA 0.737 5.082 4.350 -0.010 0.000 0.275 246 E C -0.722 175.910 176.600 0.053 0.000 0.945 246 E CA -0.592 55.874 56.400 0.110 0.000 0.792 246 E CB 2.003 31.782 29.700 0.132 0.000 1.125 246 E HN 0.799 nan 8.360 nan 0.000 0.397 247 A N 2.933 125.790 122.820 0.062 0.000 2.304 247 A HA 0.566 4.881 4.320 -0.010 0.000 0.314 247 A C -0.751 176.829 177.584 -0.007 0.000 1.187 247 A CA -0.456 51.590 52.037 0.016 0.000 0.810 247 A CB 1.539 20.554 19.000 0.024 0.000 1.183 247 A HN 0.383 nan 8.150 nan 0.000 0.487 248 S N 1.146 116.842 115.700 -0.005 0.000 2.537 248 S HA 0.774 5.238 4.470 -0.010 0.000 0.270 248 S C -0.529 174.066 174.600 -0.009 0.000 1.142 248 S CA 0.395 58.577 58.200 -0.030 0.000 0.870 248 S CB 1.517 64.734 63.200 0.028 0.000 1.112 248 S HN 2.605 nan 8.310 nan 0.000 0.466 249 G N 1.375 110.143 108.800 -0.053 0.000 2.949 249 G HA2 0.456 4.411 3.960 -0.010 0.000 0.658 249 G HA3 0.456 4.411 3.960 -0.010 0.000 0.658 249 G C 0.870 175.758 174.900 -0.020 0.000 1.194 249 G CA 0.424 45.524 45.100 -0.001 0.000 1.204 249 G HN 2.112 nan 8.290 nan 0.000 0.524 250 G N 0.233 109.003 108.800 -0.049 0.000 2.159 250 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.256 250 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.256 250 G C 0.642 175.451 174.900 -0.152 0.000 0.977 250 G CA 0.403 45.487 45.100 -0.028 0.000 0.652 250 G HN 1.587 nan 8.290 nan 0.000 0.531 251 I N 2.482 122.814 120.570 -0.396 0.000 2.517 251 I HA 0.370 4.534 4.170 -0.010 0.000 0.285 251 I C 1.224 177.160 176.117 -0.301 0.000 1.106 251 I CA 0.724 61.611 61.300 -0.688 0.000 1.402 251 I CB 0.701 38.225 38.000 -0.793 0.000 1.399 251 I HN 0.333 nan 8.210 nan 0.000 0.535 252 T N 2.870 117.309 114.554 -0.190 0.000 2.940 252 T HA 0.318 4.663 4.350 -0.010 0.000 0.288 252 T C 0.680 175.349 174.700 -0.052 0.000 1.045 252 T CA -0.882 61.172 62.100 -0.076 0.000 1.018 252 T CB 1.786 70.647 68.868 -0.011 0.000 1.151 252 T HN 0.396 nan 8.240 nan 0.000 0.529 253 L N 0.776 121.982 121.223 -0.029 0.000 2.013 253 L HA 0.003 4.337 4.340 -0.010 0.000 0.212 253 L C 2.015 178.888 176.870 0.005 0.000 1.073 253 L CA 2.392 57.224 54.840 -0.014 0.000 0.753 253 L CB -1.051 41.004 42.059 -0.008 0.000 0.890 253 L HN 0.951 nan 8.230 nan 0.000 0.432 254 D N -0.788 119.622 120.400 0.017 0.000 2.110 254 D HA -0.148 4.486 4.640 -0.010 0.000 0.202 254 D C 1.438 177.771 176.300 0.055 0.000 0.975 254 D CA 1.119 55.136 54.000 0.030 0.000 0.839 254 D CB -0.234 40.582 40.800 0.027 0.000 0.996 254 D HN 0.617 nan 8.370 nan 0.000 0.464 255 N N 0.399 119.153 118.700 0.089 0.000 2.471 255 N HA -0.032 4.703 4.740 -0.010 0.000 0.205 255 N C 1.292 176.963 175.510 0.268 0.000 1.251 255 N CA 0.034 53.181 53.050 0.163 0.000 0.843 255 N CB -0.116 38.506 38.487 0.225 0.000 1.044 255 N HN 0.195 nan 8.380 nan 0.000 0.461 256 L N 0.314 121.620 121.223 0.140 0.000 2.027 256 L HA 0.153 4.487 4.340 -0.010 0.000 0.206 256 L C -0.835 176.101 176.870 0.111 0.000 1.074 256 L CA 1.599 56.504 54.840 0.109 0.000 0.745 256 L CB -1.257 40.799 42.059 -0.005 0.000 0.898 256 L HN 0.056 nan 8.230 nan 0.000 0.433 257 P HA -0.253 nan 4.420 nan 0.000 0.216 257 P C 1.037 178.338 177.300 0.002 0.000 1.154 257 P CA 1.950 65.057 63.100 0.012 0.000 0.865 257 P CB -0.302 31.409 31.700 0.018 0.000 0.789 258 Q N -2.356 117.459 119.800 0.026 0.000 2.515 258 Q HA -0.007 4.328 4.340 -0.010 0.000 0.212 258 Q C 0.837 176.784 176.000 -0.088 0.000 0.970 258 Q CA 0.802 56.579 55.803 -0.042 0.000 0.941 258 Q CB -0.672 27.996 28.738 -0.117 0.000 0.998 258 Q HN 0.258 nan 8.270 nan 0.000 0.518 259 F N -0.099 119.827 119.950 -0.041 0.000 2.720 259 F HA 0.232 4.754 4.527 -0.009 0.000 0.301 259 F C 0.456 176.127 175.800 -0.214 0.000 1.103 259 F CA -0.773 57.150 58.000 -0.130 0.000 1.291 259 F CB 0.788 39.668 39.000 -0.200 0.000 1.086 259 F HN 0.037 nan 8.300 nan 0.000 0.592 260 C N 2.050 121.242 119.300 -0.180 0.000 2.345 260 C HA 0.617 5.071 4.460 -0.010 0.000 0.349 260 C C 1.178 176.125 174.990 -0.071 0.000 1.130 260 C CA -0.879 57.753 59.018 -0.644 0.000 1.574 260 C CB -1.540 25.745 27.740 -0.759 0.000 2.108 260 C HN 0.479 nan 8.230 nan 0.000 0.516 261 G N 3.930 112.858 108.800 0.213 0.000 2.597 261 G HA2 0.616 4.570 3.960 -0.010 0.000 0.317 261 G HA3 0.616 4.570 3.960 -0.010 0.000 0.317 261 G C -1.531 173.603 174.900 0.390 0.000 1.230 261 G CA -0.813 44.483 45.100 0.327 0.000 0.996 261 G HN 0.343 nan 8.290 nan 0.000 0.490 262 P HA 0.019 nan 4.420 nan 0.000 0.236 262 P C 0.055 177.264 177.300 -0.152 0.000 1.177 262 P CA 0.914 64.026 63.100 0.021 0.000 0.773 262 P CB 0.260 31.899 31.700 -0.103 0.000 0.878 263 H N -0.547 118.630 119.070 0.178 0.000 2.475 263 H HA 0.303 4.853 4.556 -0.009 0.000 0.276 263 H C 0.067 175.495 175.328 0.167 0.000 1.126 263 H CA -0.257 55.873 56.048 0.137 0.000 1.023 263 H CB 0.050 29.874 29.762 0.104 0.000 1.669 263 H HN 0.002 nan 8.280 nan 0.000 0.573 264 I N 1.455 122.230 120.570 0.341 0.000 2.420 264 I HA 0.103 4.267 4.170 -0.010 0.000 0.282 264 I C 0.175 176.595 176.117 0.506 0.000 1.019 264 I CA -0.381 61.151 61.300 0.385 0.000 1.130 264 I CB 1.697 39.928 38.000 0.386 0.000 1.262 264 I HN 0.287 nan 8.210 nan 0.000 0.454 265 D N 4.270 124.853 120.400 0.304 0.000 2.149 265 D HA 0.040 4.674 4.640 -0.010 0.000 0.206 265 D C 0.610 177.068 176.300 0.262 0.000 0.967 265 D CA 1.441 55.545 54.000 0.174 0.000 0.848 265 D CB 0.883 41.746 40.800 0.106 0.000 0.998 265 D HN 0.226 nan 8.370 nan 0.000 0.474 266 V N 0.992 121.123 119.914 0.361 0.000 2.914 266 V HA 0.456 4.570 4.120 -0.010 0.000 0.314 266 V C -0.230 176.068 176.094 0.341 0.000 1.084 266 V CA -0.772 61.754 62.300 0.376 0.000 0.963 266 V CB 2.948 34.912 31.823 0.235 0.000 1.025 266 V HN -0.052 nan 8.190 nan 0.000 0.432 267 I N 2.797 123.529 120.570 0.269 0.000 2.503 267 I HA 0.333 4.497 4.170 -0.010 0.000 0.282 267 I C -0.135 175.996 176.117 0.023 0.000 1.059 267 I CA -0.180 61.153 61.300 0.055 0.000 1.081 267 I CB 2.050 39.965 38.000 -0.141 0.000 1.210 267 I HN 0.742 nan 8.210 nan 0.000 0.450 268 S N 6.722 122.439 115.700 0.029 0.000 2.457 268 S HA 0.713 5.177 4.470 -0.010 0.000 0.289 268 S C -0.460 174.123 174.600 -0.028 0.000 1.163 268 S CA -0.797 57.419 58.200 0.027 0.000 1.078 268 S CB 1.302 64.595 63.200 0.156 0.000 0.987 268 S HN 0.538 nan 8.310 nan 0.000 0.482 269 M N 3.542 123.118 119.600 -0.040 0.000 2.043 269 M HA 0.378 4.852 4.480 -0.010 0.000 0.322 269 M C 1.178 177.461 176.300 -0.029 0.000 0.962 269 M CA -0.717 54.544 55.300 -0.065 0.000 0.927 269 M CB 1.599 34.148 32.600 -0.083 0.000 1.466 269 M HN 0.931 nan 8.290 nan 0.000 0.412 270 G N 2.496 111.285 108.800 -0.019 0.000 2.708 270 G HA2 -0.099 3.855 3.960 -0.010 0.000 0.210 270 G HA3 -0.099 3.855 3.960 -0.010 0.000 0.210 270 G C 1.187 176.084 174.900 -0.005 0.000 1.141 270 G CA 0.164 45.266 45.100 0.003 0.000 0.788 270 G HN 0.739 nan 8.290 nan 0.000 0.531 271 M N -0.030 119.557 119.600 -0.023 0.000 2.156 271 M HA 0.093 4.567 4.480 -0.010 0.000 0.264 271 M C 2.261 178.555 176.300 -0.010 0.000 1.067 271 M CA 1.012 56.300 55.300 -0.020 0.000 1.131 271 M CB -0.155 32.423 32.600 -0.036 0.000 1.368 271 M HN 0.207 nan 8.290 nan 0.000 0.416 272 L N 0.142 121.358 121.223 -0.012 0.000 2.270 272 L HA -0.227 4.108 4.340 -0.010 0.000 0.217 272 L C 2.174 179.048 176.870 0.008 0.000 1.107 272 L CA 1.891 56.728 54.840 -0.005 0.000 0.772 272 L CB -1.067 40.987 42.059 -0.009 0.000 0.902 272 L HN 0.553 nan 8.230 nan 0.000 0.439 273 T N -6.735 107.828 114.554 0.014 0.000 2.958 273 T HA 0.073 4.417 4.350 -0.010 0.000 0.256 273 T C 1.534 176.248 174.700 0.023 0.000 0.983 273 T CA -0.314 61.802 62.100 0.027 0.000 0.924 273 T CB 0.333 69.225 68.868 0.040 0.000 1.136 273 T HN 0.245 nan 8.240 nan 0.000 0.506 274 Q N 0.284 120.092 119.800 0.014 0.000 2.378 274 Q HA 0.494 4.828 4.340 -0.010 0.000 0.216 274 Q C 1.912 177.914 176.000 0.002 0.000 0.892 274 Q CA 0.659 56.468 55.803 0.010 0.000 0.931 274 Q CB 0.539 29.283 28.738 0.010 0.000 1.086 274 Q HN 0.635 nan 8.270 nan 0.000 0.528 275 A N 0.531 123.351 122.820 0.000 0.000 2.358 275 A HA 0.470 4.785 4.320 -0.010 0.000 0.223 275 A C 0.873 178.456 177.584 -0.002 0.000 1.218 275 A CA -0.001 52.034 52.037 -0.003 0.000 0.942 275 A CB 0.412 19.409 19.000 -0.006 0.000 1.005 275 A HN 0.185 nan 8.150 nan 0.000 0.514 276 A N 1.993 124.814 122.820 0.002 0.000 2.537 276 A HA 0.473 4.787 4.320 -0.010 0.000 0.260 276 A C -2.358 175.230 177.584 0.006 0.000 1.082 276 A CA -0.442 51.598 52.037 0.005 0.000 0.765 276 A CB -0.722 18.286 19.000 0.012 0.000 1.019 276 A HN 0.267 nan 8.150 nan 0.000 0.507 277 P HA 0.402 nan 4.420 nan 0.000 0.278 277 P C -0.213 177.096 177.300 0.014 0.000 1.238 277 P CA -0.167 62.935 63.100 0.003 0.000 0.794 277 P CB 1.122 32.821 31.700 -0.002 0.000 0.955 278 A N 3.784 126.615 122.820 0.018 0.000 2.454 278 A HA 0.219 4.533 4.320 -0.010 0.000 0.260 278 A C 0.455 178.067 177.584 0.047 0.000 1.106 278 A CA -0.289 51.775 52.037 0.045 0.000 0.780 278 A CB -0.637 18.388 19.000 0.042 0.000 1.044 278 A HN 0.535 nan 8.150 nan 0.000 0.498 279 L N 1.563 122.826 121.223 0.067 0.000 2.472 279 L HA 0.062 4.397 4.340 -0.010 0.000 0.273 279 L C 0.684 177.516 176.870 -0.064 0.000 1.254 279 L CA 0.176 54.998 54.840 -0.031 0.000 0.823 279 L CB 0.244 42.263 42.059 -0.066 0.000 1.096 279 L HN 0.721 nan 8.230 nan 0.000 0.521 280 D N 0.178 120.423 120.400 -0.259 0.000 2.217 280 D HA 0.487 5.121 4.640 -0.010 0.000 0.243 280 D C -1.211 174.859 176.300 -0.384 0.000 1.054 280 D CA -0.175 53.722 54.000 -0.171 0.000 0.838 280 D CB 1.262 42.007 40.800 -0.093 0.000 1.162 280 D HN 0.132 nan 8.370 nan 0.000 0.472 281 F N 0.374 120.381 119.950 0.095 0.000 2.650 281 F HA 0.453 4.974 4.527 -0.009 0.000 0.320 281 F C 0.122 176.007 175.800 0.143 0.000 1.091 281 F CA -0.681 57.399 58.000 0.133 0.000 0.962 281 F CB 2.137 41.223 39.000 0.142 0.000 1.363 281 F HN 0.257 nan 8.300 nan 0.000 0.482 282 S N 1.080 117.027 115.700 0.412 0.000 2.535 282 S HA 0.677 5.142 4.470 -0.010 0.000 0.272 282 S C -2.222 172.580 174.600 0.337 0.000 1.149 282 S CA -0.697 57.687 58.200 0.307 0.000 0.888 282 S CB 1.781 65.125 63.200 0.240 0.000 1.110 282 S HN 0.680 nan 8.310 nan 0.000 0.463 283 L N 2.613 123.999 121.223 0.271 0.000 2.324 283 L HA 0.631 4.966 4.340 -0.010 0.000 0.274 283 L C -1.054 175.946 176.870 0.216 0.000 1.012 283 L CA -0.293 54.686 54.840 0.233 0.000 0.859 283 L CB 0.726 42.925 42.059 0.233 0.000 1.224 283 L HN 0.672 nan 8.230 nan 0.000 0.429 284 K N 5.633 126.188 120.400 0.259 0.000 2.240 284 K HA 0.353 4.667 4.320 -0.010 0.000 0.271 284 K C -0.643 176.091 176.600 0.223 0.000 1.018 284 K CA -0.480 55.959 56.287 0.254 0.000 0.874 284 K CB 1.978 34.681 32.500 0.338 0.000 1.098 284 K HN 0.620 nan 8.250 nan 0.000 0.458 285 L N 5.850 127.204 121.223 0.218 0.000 2.325 285 L HA 0.185 4.519 4.340 -0.010 0.000 0.284 285 L C 0.806 177.896 176.870 0.366 0.000 1.089 285 L CA -0.165 54.834 54.840 0.264 0.000 0.836 285 L CB -0.004 42.158 42.059 0.173 0.000 1.184 285 L HN 0.705 nan 8.230 nan 0.000 0.444 286 F N 3.518 123.523 119.950 0.092 0.000 2.399 286 F HA 0.506 5.027 4.527 -0.010 0.000 0.282 286 F C 0.708 176.545 175.800 0.062 0.000 1.027 286 F CA -0.142 57.916 58.000 0.095 0.000 1.333 286 F CB 0.061 39.139 39.000 0.129 0.000 1.132 286 F HN 0.417 nan 8.300 nan 0.000 0.590 287 A N 1.687 124.126 122.820 -0.634 0.000 2.409 287 A HA 0.318 4.632 4.320 -0.010 0.000 0.300 287 A C 0.505 177.911 177.584 -0.296 0.000 1.273 287 A CA -0.670 51.026 52.037 -0.567 0.000 0.774 287 A CB 0.780 19.244 19.000 -0.893 0.000 1.144 287 A HN 0.413 nan 8.150 nan 0.000 0.472 288 K N 1.766 122.092 120.400 -0.123 0.000 2.487 288 K HA 0.016 4.330 4.320 -0.010 0.000 0.192 288 K C 0.638 177.194 176.600 -0.073 0.000 1.027 288 K CA 0.139 56.392 56.287 -0.057 0.000 1.054 288 K CB 0.052 32.545 32.500 -0.012 0.000 0.824 288 K HN 0.763 nan 8.250 nan 0.000 0.510 289 E N 0.000 120.129 120.200 -0.119 0.000 2.725 289 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 289 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 289 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440