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_A 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 RYDLGGLVMV KDNHVVAAGG VEKAVRAARQ AADFALKVEV 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 D N 2.275 122.656 120.400 -0.031 0.000 2.472 2 D HA 0.345 4.970 4.640 -0.025 0.000 0.248 2 D C 1.165 177.441 176.300 -0.039 0.000 1.174 2 D CA 0.813 54.794 54.000 -0.031 0.000 0.883 2 D CB 1.308 42.094 40.800 -0.023 0.000 1.149 2 D HN 0.323 nan 8.370 nan 0.000 0.488 3 A N 5.248 128.039 122.820 -0.049 0.000 1.969 3 A HA -0.178 4.127 4.320 -0.025 0.000 0.218 3 A C 1.843 179.395 177.584 -0.054 0.000 1.169 3 A CA 1.043 53.040 52.037 -0.066 0.000 0.635 3 A CB -0.291 18.665 19.000 -0.074 0.000 0.810 3 A HN 0.670 nan 8.150 nan 0.000 0.445 4 E N 0.085 120.261 120.200 -0.041 0.000 2.031 4 E HA -0.150 4.185 4.350 -0.025 0.000 0.193 4 E C 1.945 178.533 176.600 -0.020 0.000 0.994 4 E CA 1.429 57.807 56.400 -0.036 0.000 0.800 4 E CB -1.273 28.410 29.700 -0.029 0.000 0.752 4 E HN 0.496 nan 8.360 nan 0.000 0.447 5 G N 0.820 109.611 108.800 -0.014 0.000 2.848 5 G HA2 -0.040 3.904 3.960 -0.025 0.000 0.208 5 G HA3 -0.040 3.904 3.960 -0.025 0.000 0.208 5 G C 1.311 176.217 174.900 0.010 0.000 1.152 5 G CA -0.159 44.938 45.100 -0.005 0.000 0.789 5 G HN 0.068 nan 8.290 nan 0.000 0.531 6 L N 1.035 122.267 121.223 0.014 0.000 2.265 6 L HA 0.108 4.433 4.340 -0.025 0.000 0.215 6 L C 2.964 179.929 176.870 0.160 0.000 1.117 6 L CA 1.230 56.094 54.840 0.041 0.000 0.782 6 L CB -0.616 41.416 42.059 -0.044 0.000 0.914 6 L HN 0.269 nan 8.230 nan 0.000 0.441 7 A N -0.477 122.418 122.820 0.125 0.000 1.883 7 A HA -0.222 4.083 4.320 -0.025 0.000 0.217 7 A C 2.143 179.725 177.584 -0.005 0.000 1.186 7 A CA 1.824 53.898 52.037 0.061 0.000 0.624 7 A CB -0.894 18.090 19.000 -0.026 0.000 0.822 7 A HN 0.425 nan 8.150 nan 0.000 0.444 8 L N -0.576 120.647 121.223 -0.001 0.000 2.456 8 L HA -0.209 4.116 4.340 -0.025 0.000 0.225 8 L C 2.165 179.032 176.870 -0.005 0.000 1.142 8 L CA 0.560 55.392 54.840 -0.013 0.000 0.796 8 L CB -0.688 41.368 42.059 -0.006 0.000 0.920 8 L HN 0.395 nan 8.230 nan 0.000 0.446 9 L N -0.563 120.677 121.223 0.028 0.000 2.217 9 L HA -0.044 4.280 4.340 -0.025 0.000 0.211 9 L C 0.954 177.830 176.870 0.010 0.000 1.107 9 L CA 0.311 55.177 54.840 0.043 0.000 0.783 9 L CB -0.044 42.081 42.059 0.110 0.000 0.919 9 L HN 0.206 nan 8.230 nan 0.000 0.442 10 L N 1.309 122.497 121.223 -0.059 0.000 2.313 10 L HA 0.213 4.538 4.340 -0.025 0.000 0.282 10 L C -2.053 174.757 176.870 -0.101 0.000 1.092 10 L CA -1.883 52.883 54.840 -0.123 0.000 0.831 10 L CB 0.003 41.866 42.059 -0.327 0.000 1.159 10 L HN -0.185 nan 8.230 nan 0.000 0.442 11 P HA 0.093 nan 4.420 nan 0.000 0.271 11 P C -1.776 175.479 177.300 -0.075 0.000 1.233 11 P CA -1.116 61.950 63.100 -0.056 0.000 0.764 11 P CB 0.406 32.085 31.700 -0.035 0.000 0.825 12 P HA -0.227 nan 4.420 nan 0.000 0.216 12 P C 1.243 178.501 177.300 -0.071 0.000 1.167 12 P CA 1.485 64.541 63.100 -0.074 0.000 0.914 12 P CB -0.021 31.645 31.700 -0.056 0.000 0.793 13 V N 0.225 120.105 119.914 -0.058 0.000 2.287 13 V HA -0.214 3.891 4.120 -0.025 0.000 0.248 13 V C 2.821 178.872 176.094 -0.071 0.000 1.053 13 V CA 2.770 65.035 62.300 -0.058 0.000 1.027 13 V CB -1.935 29.862 31.823 -0.044 0.000 0.646 13 V HN 0.212 nan 8.190 nan 0.000 0.447 14 T N 0.429 114.942 114.554 -0.067 0.000 2.788 14 T HA -0.130 4.205 4.350 -0.025 0.000 0.268 14 T C 1.908 176.544 174.700 -0.108 0.000 1.044 14 T CA 1.281 63.336 62.100 -0.076 0.000 1.139 14 T CB -0.267 68.570 68.868 -0.053 0.000 0.867 14 T HN 0.220 nan 8.240 nan 0.000 0.454 15 L N 1.237 122.397 121.223 -0.104 0.000 2.017 15 L HA -0.043 4.282 4.340 -0.025 0.000 0.208 15 L C 2.670 179.446 176.870 -0.157 0.000 1.073 15 L CA 2.246 57.014 54.840 -0.120 0.000 0.745 15 L CB -1.423 40.553 42.059 -0.139 0.000 0.894 15 L HN 0.269 nan 8.230 nan 0.000 0.432 16 A N -0.104 122.639 122.820 -0.128 0.000 1.877 16 A HA -0.131 4.173 4.320 -0.025 0.000 0.216 16 A C 2.466 179.955 177.584 -0.158 0.000 1.186 16 A CA 1.873 53.836 52.037 -0.122 0.000 0.620 16 A CB -0.863 18.086 19.000 -0.085 0.000 0.822 16 A HN 0.562 nan 8.150 nan 0.000 0.443 17 A N -0.748 121.981 122.820 -0.152 0.000 1.933 17 A HA -0.023 4.282 4.320 -0.025 0.000 0.218 17 A C 2.123 179.552 177.584 -0.260 0.000 1.175 17 A CA 1.698 53.639 52.037 -0.159 0.000 0.628 17 A CB -0.570 18.358 19.000 -0.119 0.000 0.814 17 A HN 0.560 nan 8.150 nan 0.000 0.444 18 L N -0.205 120.803 121.223 -0.358 0.000 1.994 18 L HA -0.120 4.205 4.340 -0.025 0.000 0.208 18 L C 2.452 178.695 176.870 -1.045 0.000 1.071 18 L CA 1.932 56.372 54.840 -0.667 0.000 0.745 18 L CB -0.493 41.158 42.059 -0.681 0.000 0.892 18 L HN 0.163 nan 8.230 nan 0.000 0.431 19 V N -0.431 119.026 119.914 -0.761 0.000 2.490 19 V HA -0.305 3.800 4.120 -0.025 0.000 0.250 19 V C 2.205 178.172 176.094 -0.212 0.000 1.061 19 V CA 1.927 63.960 62.300 -0.446 0.000 1.064 19 V CB -0.702 31.027 31.823 -0.158 0.000 0.670 19 V HN 0.539 nan 8.190 nan 0.000 0.461 20 D N 0.293 120.564 120.400 -0.214 0.000 2.097 20 D HA -0.160 4.465 4.640 -0.025 0.000 0.195 20 D C 2.342 178.588 176.300 -0.089 0.000 0.989 20 D CA 1.616 55.546 54.000 -0.117 0.000 0.827 20 D CB -0.041 40.694 40.800 -0.108 0.000 0.966 20 D HN 0.549 nan 8.370 nan 0.000 0.456 21 S N -0.713 114.897 115.700 -0.149 0.000 2.383 21 S HA -0.143 4.312 4.470 -0.025 0.000 0.227 21 S C 1.956 176.605 174.600 0.082 0.000 1.026 21 S CA 0.478 58.642 58.200 -0.059 0.000 0.981 21 S CB -0.801 62.349 63.200 -0.083 0.000 0.818 21 S HN 0.372 nan 8.310 nan 0.000 0.472 22 W N 1.888 123.185 121.300 -0.005 0.000 2.338 22 W HA 0.130 4.771 4.660 -0.032 0.000 0.304 22 W C 2.245 178.745 176.519 -0.031 0.000 1.212 22 W CA -0.058 57.281 57.345 -0.010 0.000 1.264 22 W CB -1.354 28.104 29.460 -0.002 0.000 1.142 22 W HN 0.328 nan 8.180 nan 0.000 0.512 23 L N -0.146 121.190 121.223 0.187 0.000 2.017 23 L HA -0.200 4.125 4.340 -0.025 0.000 0.208 23 L C 2.711 179.609 176.870 0.047 0.000 1.073 23 L CA 1.492 56.377 54.840 0.075 0.000 0.745 23 L CB -0.799 41.272 42.059 0.020 0.000 0.894 23 L HN -0.098 nan 8.230 nan 0.000 0.432 24 R N -0.394 120.130 120.500 0.040 0.000 2.096 24 R HA -0.194 4.131 4.340 -0.025 0.000 0.235 24 R C 2.231 178.553 176.300 0.036 0.000 1.127 24 R CA 1.319 57.434 56.100 0.025 0.000 0.968 24 R CB -0.234 30.074 30.300 0.013 0.000 0.861 24 R HN 0.418 nan 8.270 nan 0.000 0.440 25 E N 0.867 121.106 120.200 0.065 0.000 2.072 25 E HA -0.218 4.117 4.350 -0.025 0.000 0.191 25 E C 1.100 177.724 176.600 0.042 0.000 0.985 25 E CA 1.601 58.038 56.400 0.062 0.000 0.801 25 E CB 0.067 29.827 29.700 0.100 0.000 0.750 25 E HN 0.207 nan 8.360 nan 0.000 0.452 26 D N -0.536 119.890 120.400 0.043 0.000 2.077 26 D HA -0.092 4.533 4.640 -0.025 0.000 0.196 26 D C 0.175 176.481 176.300 0.010 0.000 0.986 26 D CA 0.972 54.983 54.000 0.018 0.000 0.829 26 D CB 0.167 40.973 40.800 0.010 0.000 0.983 26 D HN 0.099 nan 8.370 nan 0.000 0.453 27 C N 1.558 120.863 119.300 0.007 0.000 2.955 27 C HA 0.437 4.882 4.460 -0.025 0.000 0.262 27 C C -1.734 173.253 174.990 -0.006 0.000 1.279 27 C CA -1.142 57.875 59.018 -0.001 0.000 1.615 27 C CB 0.052 27.787 27.740 -0.009 0.000 1.755 27 C HN 0.317 nan 8.230 nan 0.000 0.452 28 P HA 0.220 nan 4.420 nan 0.000 0.249 28 P C 0.517 177.810 177.300 -0.012 0.000 1.229 28 P CA 0.640 63.739 63.100 -0.003 0.000 0.788 28 P CB 0.545 32.248 31.700 0.006 0.000 1.072 29 G N -0.136 108.650 108.800 -0.022 0.000 2.733 29 G HA2 0.503 4.447 3.960 -0.025 0.000 0.288 29 G HA3 0.503 4.447 3.960 -0.025 0.000 0.288 29 G C -0.758 174.077 174.900 -0.108 0.000 1.373 29 G CA -0.939 44.136 45.100 -0.041 0.000 0.895 29 G HN 0.010 nan 8.290 nan 0.000 0.479 30 L N 0.243 121.359 121.223 -0.179 0.000 2.749 30 L HA -0.164 4.161 4.340 -0.025 0.000 0.313 30 L C 0.461 177.030 176.870 -0.502 0.000 1.251 30 L CA 0.265 54.867 54.840 -0.396 0.000 0.867 30 L CB 0.153 41.833 42.059 -0.632 0.000 1.122 30 L HN 0.548 nan 8.230 nan 0.000 0.513 31 N N 1.340 119.783 118.700 -0.429 0.000 3.040 31 N HA 0.155 4.880 4.740 -0.025 0.000 0.305 31 N C 0.625 176.009 175.510 -0.211 0.000 1.611 31 N CA -0.244 52.657 53.050 -0.249 0.000 1.049 31 N CB 0.101 38.537 38.487 -0.084 0.000 1.342 31 N HN 0.402 nan 8.380 nan 0.000 0.497 32 Y N 0.433 120.744 120.300 0.019 0.000 2.139 32 Y HA -0.298 4.237 4.550 -0.025 0.000 0.282 32 Y C 2.360 178.270 175.900 0.016 0.000 1.179 32 Y CA 1.548 59.656 58.100 0.013 0.000 1.161 32 Y CB -0.463 38.002 38.460 0.010 0.000 0.970 32 Y HN 0.450 nan 8.280 nan 0.000 0.511 33 A N 0.522 123.439 122.820 0.162 0.000 1.986 33 A HA -0.231 4.074 4.320 -0.025 0.000 0.220 33 A C 2.472 180.105 177.584 0.081 0.000 1.171 33 A CA 1.926 54.028 52.037 0.109 0.000 0.640 33 A CB -1.282 17.773 19.000 0.092 0.000 0.811 33 A HN 0.491 nan 8.150 nan 0.000 0.451 34 A N -0.022 122.838 122.820 0.067 0.000 1.892 34 A HA -0.150 4.155 4.320 -0.025 0.000 0.218 34 A C 2.138 179.728 177.584 0.010 0.000 1.188 34 A CA 1.634 53.707 52.037 0.060 0.000 0.631 34 A CB -0.739 18.281 19.000 0.034 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.447 35 L N -0.355 120.875 121.223 0.011 0.000 2.089 35 L HA -0.245 4.080 4.340 -0.025 0.000 0.213 35 L C 2.526 179.406 176.870 0.016 0.000 1.079 35 L CA 1.491 56.336 54.840 0.007 0.000 0.758 35 L CB -0.728 41.357 42.059 0.043 0.000 0.891 35 L HN 0.307 nan 8.230 nan 0.000 0.433 36 V N -0.551 119.385 119.914 0.037 0.000 2.358 36 V HA -0.244 3.860 4.120 -0.025 0.000 0.246 36 V C 2.562 178.672 176.094 0.027 0.000 1.047 36 V CA 2.092 64.413 62.300 0.034 0.000 1.035 36 V CB -0.562 31.288 31.823 0.045 0.000 0.658 36 V HN 0.648 nan 8.190 nan 0.000 0.452 37 S N -0.659 115.062 115.700 0.034 0.000 2.458 37 S HA 0.348 4.803 4.470 -0.025 0.000 0.223 37 S C 1.263 175.876 174.600 0.022 0.000 1.019 37 S CA 0.629 58.850 58.200 0.036 0.000 0.937 37 S CB 0.125 63.363 63.200 0.063 0.000 0.788 37 S HN 1.339 nan 8.310 nan 0.000 0.511 38 G N 0.860 109.654 108.800 -0.010 0.000 2.855 38 G HA2 0.154 4.099 3.960 -0.025 0.000 0.352 38 G HA3 0.154 4.099 3.960 -0.025 0.000 0.352 38 G C 0.214 175.092 174.900 -0.036 0.000 1.415 38 G CA -0.346 44.723 45.100 -0.051 0.000 0.871 38 G HN 1.415 nan 8.290 nan 0.000 0.543 39 A N 0.300 123.081 122.820 -0.065 0.000 2.610 39 A HA 0.714 5.019 4.320 -0.025 0.000 0.286 39 A C 1.267 178.889 177.584 0.063 0.000 1.306 39 A CA 1.221 53.292 52.037 0.056 0.000 0.942 39 A CB -0.345 18.626 19.000 -0.048 0.000 1.112 39 A HN 2.269 nan 8.150 nan 0.000 0.527 40 G N 0.922 109.740 108.800 0.031 0.000 2.406 40 G HA2 0.452 4.397 3.960 -0.025 0.000 0.251 40 G HA3 0.452 4.397 3.960 -0.025 0.000 0.251 40 G C -2.788 172.116 174.900 0.007 0.000 1.271 40 G CA -1.073 44.035 45.100 0.012 0.000 0.859 40 G HN 0.157 nan 8.290 nan 0.000 0.540 41 P HA 0.057 nan 4.420 nan 0.000 0.263 41 P C -0.088 177.176 177.300 -0.059 0.000 1.175 41 P CA 0.607 63.690 63.100 -0.029 0.000 0.761 41 P CB 0.778 32.462 31.700 -0.026 0.000 0.794 42 S N 2.035 117.677 115.700 -0.095 0.000 2.794 42 S HA 0.710 5.164 4.470 -0.025 0.000 0.299 42 S C -1.277 173.178 174.600 -0.241 0.000 1.179 42 S CA -0.808 57.296 58.200 -0.161 0.000 0.838 42 S CB 1.695 64.814 63.200 -0.136 0.000 1.206 42 S HN 0.315 nan 8.310 nan 0.000 0.523 43 Q N -0.085 119.471 119.800 -0.406 0.000 2.320 43 Q HA 0.783 5.108 4.340 -0.025 0.000 0.272 43 Q C -1.328 174.272 176.000 -0.666 0.000 1.023 43 Q CA -0.536 54.964 55.803 -0.506 0.000 0.855 43 Q CB 1.813 30.211 28.738 -0.565 0.000 1.367 43 Q HN 0.842 nan 8.270 nan 0.000 0.406 44 A N 1.082 123.728 122.820 -0.289 0.000 2.374 44 A HA 0.964 5.269 4.320 -0.025 0.000 0.317 44 A C -1.027 176.660 177.584 0.172 0.000 1.094 44 A CA -0.536 51.477 52.037 -0.040 0.000 0.765 44 A CB 1.440 20.415 19.000 -0.042 0.000 1.268 44 A HN 0.823 nan 8.150 nan 0.000 0.438 45 A N 1.243 124.256 122.820 0.321 0.000 2.276 45 A HA 0.588 4.893 4.320 -0.025 0.000 0.316 45 A C -0.519 176.936 177.584 -0.216 0.000 1.229 45 A CA -0.438 51.602 52.037 0.005 0.000 0.851 45 A CB 0.285 19.262 19.000 -0.038 0.000 1.165 45 A HN 1.372 nan 8.150 nan 0.000 0.513 46 L N 3.037 124.051 121.223 -0.348 0.000 2.313 46 L HA 0.571 4.896 4.340 -0.025 0.000 0.282 46 L C -1.178 175.511 176.870 -0.302 0.000 1.092 46 L CA -0.195 54.537 54.840 -0.181 0.000 0.831 46 L CB -0.213 41.715 42.059 -0.218 0.000 1.159 46 L HN 0.651 nan 8.230 nan 0.000 0.442 47 W N 4.633 126.070 121.300 0.227 0.000 2.529 47 W HA 0.736 5.374 4.660 -0.036 0.000 0.321 47 W C -0.316 176.379 176.519 0.294 0.000 1.047 47 W CA -0.808 56.666 57.345 0.215 0.000 1.216 47 W CB 1.741 31.290 29.460 0.148 0.000 1.357 47 W HN 0.723 nan 8.180 nan 0.000 0.489 48 A N 3.125 126.199 122.820 0.423 0.000 2.258 48 A HA 0.488 4.793 4.320 -0.025 0.000 0.316 48 A C 0.226 177.841 177.584 0.050 0.000 1.279 48 A CA -0.733 51.363 52.037 0.098 0.000 0.876 48 A CB 0.544 19.602 19.000 0.098 0.000 1.170 48 A HN 0.807 nan 8.150 nan 0.000 0.520 49 K N 1.269 121.629 120.400 -0.065 0.000 2.399 49 K HA 0.248 4.552 4.320 -0.025 0.000 0.204 49 K C -0.315 176.235 176.600 -0.083 0.000 1.023 49 K CA 0.210 56.482 56.287 -0.026 0.000 1.127 49 K CB 0.586 33.087 32.500 0.002 0.000 0.856 49 K HN 0.523 nan 8.250 nan 0.000 0.514 50 S N 1.714 117.315 115.700 -0.165 0.000 2.569 50 S HA 0.452 4.907 4.470 -0.025 0.000 0.280 50 S C -2.766 171.769 174.600 -0.109 0.000 1.111 50 S CA -1.307 56.812 58.200 -0.134 0.000 0.887 50 S CB 2.187 65.287 63.200 -0.166 0.000 1.095 50 S HN 0.002 nan 8.310 nan 0.000 0.476 51 P HA 0.656 nan 4.420 nan 0.000 0.284 51 P C 0.165 177.451 177.300 -0.023 0.000 1.253 51 P CA 0.017 63.100 63.100 -0.028 0.000 0.800 51 P CB 1.339 33.032 31.700 -0.012 0.000 0.961 52 G N 0.658 109.455 108.800 -0.004 0.000 2.491 52 G HA2 0.245 4.190 3.960 -0.025 0.000 0.183 52 G HA3 0.245 4.190 3.960 -0.025 0.000 0.183 52 G C -1.845 173.072 174.900 0.029 0.000 1.221 52 G CA -0.386 44.720 45.100 0.011 0.000 0.996 52 G HN 0.445 nan 8.290 nan 0.000 0.474 53 V N 1.136 121.078 119.914 0.047 0.000 2.656 53 V HA 0.633 4.738 4.120 -0.025 0.000 0.307 53 V C 0.008 176.161 176.094 0.099 0.000 1.051 53 V CA -0.652 61.680 62.300 0.054 0.000 0.893 53 V CB 1.663 33.504 31.823 0.030 0.000 0.999 53 V HN 0.820 nan 8.190 nan 0.000 0.426 54 L N 4.567 125.849 121.223 0.099 0.000 2.331 54 L HA 0.808 5.133 4.340 -0.025 0.000 0.278 54 L C 0.008 176.909 176.870 0.051 0.000 1.106 54 L CA 0.038 54.958 54.840 0.133 0.000 0.824 54 L CB 1.053 43.165 42.059 0.089 0.000 1.142 54 L HN 0.867 nan 8.230 nan 0.000 0.443 55 A N 3.202 126.073 122.820 0.085 0.000 2.491 55 A HA 0.644 4.949 4.320 -0.025 0.000 0.293 55 A C 0.100 177.808 177.584 0.208 0.000 1.047 55 A CA 0.311 52.410 52.037 0.103 0.000 0.735 55 A CB 1.441 20.497 19.000 0.092 0.000 1.281 55 A HN 1.094 nan 8.150 nan 0.000 0.398 56 G N 1.004 109.974 108.800 0.283 0.000 2.370 56 G HA2 -0.154 3.791 3.960 -0.025 0.000 0.174 56 G HA3 -0.154 3.791 3.960 -0.025 0.000 0.174 56 G C 0.741 175.749 174.900 0.181 0.000 1.002 56 G CA 0.470 45.806 45.100 0.393 0.000 0.730 56 G HN 0.690 nan 8.290 nan 0.000 0.497 57 Q N 0.383 120.099 119.800 -0.139 0.000 2.103 57 Q HA -0.169 4.156 4.340 -0.025 0.000 0.213 57 Q C -0.089 175.923 176.000 0.021 0.000 1.008 57 Q CA 2.512 58.149 55.803 -0.276 0.000 0.879 57 Q CB -0.634 27.555 28.738 -0.916 0.000 0.946 57 Q HN 0.529 nan 8.270 nan 0.000 0.413 58 P HA -0.193 nan 4.420 nan 0.000 0.219 58 P C 0.752 177.901 177.300 -0.252 0.000 1.146 58 P CA 1.469 64.386 63.100 -0.305 0.000 0.808 58 P CB -0.168 31.149 31.700 -0.637 0.000 0.779 59 F N -1.316 118.658 119.950 0.040 0.000 2.118 59 F HA 0.002 4.511 4.527 -0.029 0.000 0.293 59 F C 2.502 178.437 175.800 0.225 0.000 1.102 59 F CA 0.618 58.693 58.000 0.126 0.000 1.247 59 F CB -1.200 37.897 39.000 0.161 0.000 1.017 59 F HN -0.215 nan 8.300 nan 0.000 0.475 60 F N 1.117 121.262 119.950 0.324 0.000 2.307 60 F HA -0.226 4.291 4.527 -0.017 0.000 0.301 60 F C 1.838 177.830 175.800 0.320 0.000 1.076 60 F CA 1.324 59.503 58.000 0.298 0.000 1.383 60 F CB -0.202 39.041 39.000 0.406 0.000 1.055 60 F HN -0.063 nan 8.300 nan 0.000 0.526 61 D N 0.190 120.921 120.400 0.552 0.000 2.149 61 D HA -0.015 4.610 4.640 -0.025 0.000 0.206 61 D C 2.424 178.846 176.300 0.204 0.000 0.967 61 D CA 1.208 55.453 54.000 0.408 0.000 0.848 61 D CB -0.567 40.441 40.800 0.346 0.000 0.998 61 D HN 0.327 nan 8.370 nan 0.000 0.474 62 A N 1.155 124.052 122.820 0.129 0.000 1.908 62 A HA -0.168 4.136 4.320 -0.025 0.000 0.218 62 A C 2.358 179.958 177.584 0.026 0.000 1.181 62 A CA 1.027 53.096 52.037 0.053 0.000 0.627 62 A CB -0.810 18.201 19.000 0.018 0.000 0.818 62 A HN 0.179 nan 8.150 nan 0.000 0.445 63 I N -1.812 118.759 120.570 0.001 0.000 2.099 63 I HA -0.286 3.869 4.170 -0.025 0.000 0.239 63 I C 2.299 178.291 176.117 -0.209 0.000 1.066 63 I CA 1.798 63.009 61.300 -0.147 0.000 1.324 63 I CB -0.460 37.347 38.000 -0.321 0.000 1.037 63 I HN 0.357 nan 8.210 nan 0.000 0.401 64 F N 0.284 120.166 119.950 -0.113 0.000 2.365 64 F HA -0.167 4.329 4.527 -0.050 0.000 0.300 64 F C 2.577 178.335 175.800 -0.070 0.000 1.090 64 F CA 0.991 58.914 58.000 -0.128 0.000 1.408 64 F CB -0.420 38.470 39.000 -0.183 0.000 1.060 64 F HN 0.031 nan 8.300 nan 0.000 0.534 65 T N -0.983 113.648 114.554 0.128 0.000 2.904 65 T HA -0.156 4.179 4.350 -0.025 0.000 0.267 65 T C 1.734 176.454 174.700 0.033 0.000 1.059 65 T CA 0.958 63.102 62.100 0.073 0.000 1.137 65 T CB -0.150 68.753 68.868 0.059 0.000 0.879 65 T HN 0.311 nan 8.240 nan 0.000 0.467 66 Q N 0.037 119.843 119.800 0.011 0.000 2.472 66 Q HA 0.196 4.521 4.340 -0.025 0.000 0.208 66 Q C 1.256 177.249 176.000 -0.012 0.000 0.958 66 Q CA 0.514 56.311 55.803 -0.011 0.000 0.932 66 Q CB 0.032 28.752 28.738 -0.030 0.000 1.007 66 Q HN 0.459 nan 8.270 nan 0.000 0.508 67 L N 0.275 121.501 121.223 0.005 0.000 2.808 67 L HA 0.154 4.479 4.340 -0.025 0.000 0.246 67 L C -0.412 176.458 176.870 0.001 0.000 1.153 67 L CA -0.275 54.563 54.840 -0.004 0.000 0.956 67 L CB 0.310 42.375 42.059 0.009 0.000 1.270 67 L HN 0.164 nan 8.230 nan 0.000 0.528 68 N N -0.371 118.337 118.700 0.013 0.000 2.756 68 N HA -0.163 4.562 4.740 -0.025 0.000 0.248 68 N C -0.546 174.962 175.510 -0.002 0.000 1.062 68 N CA 0.610 53.663 53.050 0.005 0.000 0.696 68 N CB -1.991 36.494 38.487 -0.004 0.000 0.946 68 N HN 0.269 nan 8.380 nan 0.000 0.548 69 C N -0.059 119.251 119.300 0.017 0.000 2.913 69 C HA 0.649 5.094 4.460 -0.025 0.000 0.322 69 C C 0.309 175.275 174.990 -0.040 0.000 1.292 69 C CA -0.651 58.345 59.018 -0.035 0.000 1.649 69 C CB 2.144 29.852 27.740 -0.053 0.000 2.139 69 C HN 0.340 nan 8.230 nan 0.000 0.475 70 Q N 0.207 119.938 119.800 -0.115 0.000 2.413 70 Q HA 0.805 5.130 4.340 -0.025 0.000 0.276 70 Q C -1.333 174.561 176.000 -0.177 0.000 1.099 70 Q CA -0.481 55.266 55.803 -0.093 0.000 0.814 70 Q CB 1.873 30.570 28.738 -0.067 0.000 1.379 70 Q HN 0.508 nan 8.270 nan 0.000 0.436 71 V N 0.728 120.553 119.914 -0.149 0.000 2.656 71 V HA 0.696 4.800 4.120 -0.025 0.000 0.307 71 V C -0.824 175.046 176.094 -0.373 0.000 1.051 71 V CA -0.753 61.354 62.300 -0.321 0.000 0.893 71 V CB 2.205 33.837 31.823 -0.318 0.000 0.999 71 V HN 0.751 nan 8.190 nan 0.000 0.426 72 S N 3.080 118.474 115.700 -0.509 0.000 2.530 72 S HA 0.536 4.990 4.470 -0.025 0.000 0.322 72 S C -1.053 173.150 174.600 -0.661 0.000 1.085 72 S CA -0.560 57.437 58.200 -0.338 0.000 1.096 72 S CB 0.726 63.880 63.200 -0.076 0.000 0.988 72 S HN 0.622 nan 8.310 nan 0.000 0.466 73 W N 2.387 123.583 121.300 -0.173 0.000 2.316 73 W HA 0.441 5.096 4.660 -0.009 0.000 0.321 73 W C 0.202 176.743 176.519 0.037 0.000 1.203 73 W CA -0.734 56.473 57.345 -0.230 0.000 1.214 73 W CB 0.371 29.759 29.460 -0.119 0.000 1.169 73 W HN 0.625 nan 8.180 nan 0.000 0.561 74 F N 1.837 121.896 119.950 0.182 0.000 2.682 74 F HA 0.422 4.936 4.527 -0.021 0.000 0.308 74 F C 0.011 175.866 175.800 0.092 0.000 1.093 74 F CA -0.656 57.393 58.000 0.080 0.000 1.244 74 F CB -0.518 38.481 39.000 -0.002 0.000 1.052 74 F HN -0.018 nan 8.300 nan 0.000 0.573 75 L N 0.483 121.887 121.223 0.301 0.000 2.482 75 L HA 0.461 4.786 4.340 -0.025 0.000 0.263 75 L C -2.665 174.250 176.870 0.076 0.000 0.957 75 L CA -1.928 53.011 54.840 0.165 0.000 0.836 75 L CB 2.960 45.107 42.059 0.146 0.000 1.324 75 L HN -0.279 nan 8.230 nan 0.000 0.406 76 P HA 0.136 nan 4.420 nan 0.000 0.276 76 P C -0.875 176.344 177.300 -0.135 0.000 1.252 76 P CA -0.535 62.529 63.100 -0.060 0.000 0.802 76 P CB 0.621 32.306 31.700 -0.026 0.000 1.035 77 E N 0.565 120.643 120.200 -0.203 0.000 2.442 77 E HA 0.261 4.596 4.350 -0.025 0.000 0.262 77 E C 1.326 177.863 176.600 -0.105 0.000 1.004 77 E CA 1.644 57.926 56.400 -0.198 0.000 0.928 77 E CB -0.620 28.986 29.700 -0.158 0.000 0.937 77 E HN 0.695 nan 8.360 nan 0.000 0.446 78 G N 2.995 111.747 108.800 -0.079 0.000 2.320 78 G HA2 -0.345 3.600 3.960 -0.025 0.000 0.242 78 G HA3 -0.345 3.600 3.960 -0.025 0.000 0.242 78 G C 0.281 175.167 174.900 -0.023 0.000 1.033 78 G CA 0.409 45.479 45.100 -0.050 0.000 0.620 78 G HN 1.202 nan 8.290 nan 0.000 0.517 79 S N 1.058 116.747 115.700 -0.018 0.000 2.558 79 S HA 0.407 4.862 4.470 -0.025 0.000 0.291 79 S C 0.468 175.083 174.600 0.024 0.000 1.306 79 S CA 0.513 58.718 58.200 0.007 0.000 1.056 79 S CB 1.008 64.220 63.200 0.020 0.000 0.836 79 S HN 0.631 nan 8.310 nan 0.000 0.504 80 K N 1.342 121.757 120.400 0.025 0.000 2.380 80 K HA 0.247 4.552 4.320 -0.025 0.000 0.267 80 K C -0.524 176.103 176.600 0.045 0.000 0.990 80 K CA -0.017 56.288 56.287 0.030 0.000 0.946 80 K CB 0.185 32.698 32.500 0.022 0.000 0.937 80 K HN 0.540 nan 8.250 nan 0.000 0.491 81 L N 2.576 123.826 121.223 0.044 0.000 2.305 81 L HA 0.348 4.673 4.340 -0.025 0.000 0.284 81 L C -0.799 176.091 176.870 0.033 0.000 1.013 81 L CA -1.025 53.846 54.840 0.051 0.000 0.819 81 L CB 1.700 43.786 42.059 0.046 0.000 1.227 81 L HN 0.272 nan 8.230 nan 0.000 0.417 82 V N 4.741 124.682 119.914 0.046 0.000 2.384 82 V HA 0.329 4.434 4.120 -0.025 0.000 0.287 82 V C -1.912 174.211 176.094 0.050 0.000 1.020 82 V CA -1.776 60.548 62.300 0.039 0.000 0.850 82 V CB 1.564 33.412 31.823 0.042 0.000 0.987 82 V HN 0.670 nan 8.190 nan 0.000 0.436 83 P HA -0.156 nan 4.420 nan 0.000 0.251 83 P C 0.125 177.468 177.300 0.072 0.000 1.105 83 P CA 0.716 63.836 63.100 0.033 0.000 0.775 83 P CB -0.014 31.697 31.700 0.019 0.000 0.689 84 V N 0.110 120.086 119.914 0.104 0.000 6.241 84 V HA -0.214 3.891 4.120 -0.025 0.000 0.296 84 V C 0.685 176.966 176.094 0.312 0.000 0.558 84 V CA 1.146 63.568 62.300 0.203 0.000 0.647 84 V CB -2.221 29.668 31.823 0.110 0.000 0.380 84 V HN 0.987 nan 8.190 nan 0.000 0.685 85 A N 3.154 126.149 122.820 0.292 0.000 2.304 85 A HA 0.749 5.053 4.320 -0.025 0.000 0.323 85 A C 0.392 178.087 177.584 0.186 0.000 1.195 85 A CA -0.609 51.569 52.037 0.235 0.000 0.826 85 A CB 0.863 19.956 19.000 0.155 0.000 1.184 85 A HN 0.725 nan 8.150 nan 0.000 0.496 86 R N 2.715 123.225 120.500 0.018 0.000 2.345 86 R HA 0.228 4.553 4.340 -0.025 0.000 0.331 86 R C 0.672 176.930 176.300 -0.070 0.000 1.067 86 R CA 0.389 56.245 56.100 -0.406 0.000 0.962 86 R CB 0.261 30.294 30.300 -0.444 0.000 0.987 86 R HN 0.791 nan 8.270 nan 0.000 0.451 87 V N 1.599 121.446 119.914 -0.112 0.000 3.307 87 V HA 0.467 4.572 4.120 -0.025 0.000 0.253 87 V C 0.425 176.359 176.094 -0.267 0.000 1.149 87 V CA 0.929 63.232 62.300 0.005 0.000 1.112 87 V CB 0.056 31.973 31.823 0.157 0.000 0.777 87 V HN 0.709 nan 8.190 nan 0.000 0.464 88 A N -0.605 121.838 122.820 -0.627 0.000 2.564 88 A HA 0.775 5.080 4.320 -0.025 0.000 0.291 88 A C -1.267 175.745 177.584 -0.953 0.000 1.102 88 A CA -0.681 50.671 52.037 -1.142 0.000 0.660 88 A CB 1.307 19.559 19.000 -1.247 0.000 1.283 88 A HN 0.315 nan 8.150 nan 0.000 0.430 89 E N -0.010 119.640 120.200 -0.916 0.000 2.263 89 E HA 0.535 4.870 4.350 -0.025 0.000 0.268 89 E C -1.731 174.641 176.600 -0.380 0.000 0.884 89 E CA -0.559 55.592 56.400 -0.416 0.000 0.766 89 E CB 2.393 32.009 29.700 -0.140 0.000 1.196 89 E HN 0.411 nan 8.360 nan 0.000 0.416 90 V N 3.777 123.508 119.914 -0.305 0.000 2.448 90 V HA 0.476 4.580 4.120 -0.025 0.000 0.295 90 V C -0.162 175.734 176.094 -0.331 0.000 1.025 90 V CA -0.672 61.381 62.300 -0.413 0.000 0.859 90 V CB 1.592 32.993 31.823 -0.702 0.000 0.988 90 V HN 0.557 nan 8.190 nan 0.000 0.431 91 R N 2.508 122.841 120.500 -0.279 0.000 2.637 91 R HA 0.876 5.200 4.340 -0.025 0.000 0.291 91 R C 0.134 176.320 176.300 -0.190 0.000 0.963 91 R CA -0.368 55.610 56.100 -0.203 0.000 0.901 91 R CB 2.221 32.446 30.300 -0.125 0.000 1.160 91 R HN 1.013 nan 8.270 nan 0.000 0.457 92 G N 2.048 110.756 108.800 -0.153 0.000 2.324 92 G HA2 0.122 4.067 3.960 -0.025 0.000 0.293 92 G HA3 0.122 4.067 3.960 -0.025 0.000 0.293 92 G C -3.161 171.690 174.900 -0.082 0.000 1.297 92 G CA -1.051 43.983 45.100 -0.110 0.000 0.853 92 G HN 0.259 nan 8.290 nan 0.000 0.535 93 P HA 0.366 nan 4.420 nan 0.000 0.268 93 P C 1.052 178.356 177.300 0.008 0.000 1.204 93 P CA 0.725 63.836 63.100 0.018 0.000 0.768 93 P CB 1.283 33.028 31.700 0.075 0.000 0.842 94 A N 4.716 127.574 122.820 0.062 0.000 1.881 94 A HA -0.285 4.020 4.320 -0.025 0.000 0.219 94 A C 1.982 179.611 177.584 0.074 0.000 1.215 94 A CA 2.305 54.373 52.037 0.050 0.000 0.648 94 A CB -1.957 17.079 19.000 0.059 0.000 0.832 94 A HN 0.786 nan 8.150 nan 0.000 0.455 95 H N -1.271 117.798 119.070 -0.002 0.000 2.456 95 H HA -0.091 4.451 4.556 -0.023 0.000 0.296 95 H C 2.102 177.442 175.328 0.019 0.000 1.079 95 H CA 1.595 57.648 56.048 0.008 0.000 1.322 95 H CB -1.236 28.527 29.762 0.001 0.000 1.388 95 H HN 0.427 nan 8.280 nan 0.000 0.538 96 C N 0.929 119.867 119.300 -0.602 0.000 2.486 96 C HA 0.081 4.526 4.460 -0.025 0.000 0.279 96 C C 3.228 178.172 174.990 -0.076 0.000 1.302 96 C CA 0.175 58.950 59.018 -0.406 0.000 1.720 96 C CB -0.901 26.614 27.740 -0.376 0.000 2.030 96 C HN 0.471 nan 8.230 nan 0.000 0.490 97 L N 0.488 121.688 121.223 -0.039 0.000 2.042 97 L HA -0.175 4.149 4.340 -0.025 0.000 0.210 97 L C 2.434 179.393 176.870 0.148 0.000 1.076 97 L CA 1.547 56.424 54.840 0.061 0.000 0.749 97 L CB -0.701 41.313 42.059 -0.075 0.000 0.893 97 L HN 0.397 nan 8.230 nan 0.000 0.432 98 L N -0.922 120.339 121.223 0.063 0.000 2.156 98 L HA -0.182 4.143 4.340 -0.025 0.000 0.208 98 L C 2.442 179.338 176.870 0.043 0.000 1.095 98 L CA 0.385 55.265 54.840 0.067 0.000 0.770 98 L CB -0.419 41.676 42.059 0.060 0.000 0.914 98 L HN 0.231 nan 8.230 nan 0.000 0.439 99 L N 0.307 121.536 121.223 0.011 0.000 2.353 99 L HA -0.056 4.269 4.340 -0.025 0.000 0.220 99 L C 1.892 178.728 176.870 -0.056 0.000 1.133 99 L CA 1.568 56.395 54.840 -0.021 0.000 0.798 99 L CB -0.491 41.534 42.059 -0.056 0.000 0.922 99 L HN 0.150 nan 8.230 nan 0.000 0.445 100 G N -2.364 106.398 108.800 -0.063 0.000 2.944 100 G HA2 -0.031 3.914 3.960 -0.025 0.000 0.220 100 G HA3 -0.031 3.914 3.960 -0.025 0.000 0.220 100 G C 1.225 175.943 174.900 -0.303 0.000 1.100 100 G CA 0.280 45.206 45.100 -0.291 0.000 0.780 100 G HN 0.363 nan 8.290 nan 0.000 0.539 101 E N 0.739 120.924 120.200 -0.025 0.000 2.026 101 E HA -0.281 4.054 4.350 -0.025 0.000 0.206 101 E C 2.476 179.064 176.600 -0.020 0.000 1.028 101 E CA 1.401 57.832 56.400 0.052 0.000 0.845 101 E CB -0.020 29.743 29.700 0.105 0.000 0.772 101 E HN 0.167 nan 8.360 nan 0.000 0.462 102 R N 0.228 120.717 120.500 -0.019 0.000 2.132 102 R HA -0.183 4.142 4.340 -0.025 0.000 0.233 102 R C 2.374 178.631 176.300 -0.072 0.000 1.125 102 R CA 1.882 57.967 56.100 -0.026 0.000 0.914 102 R CB -1.152 29.133 30.300 -0.026 0.000 0.845 102 R HN 0.211 nan 8.270 nan 0.000 0.431 103 V N 0.577 120.424 119.914 -0.112 0.000 2.282 103 V HA -0.321 3.784 4.120 -0.025 0.000 0.249 103 V C 2.330 178.328 176.094 -0.161 0.000 1.057 103 V CA 2.192 64.406 62.300 -0.144 0.000 1.032 103 V CB -1.023 30.744 31.823 -0.093 0.000 0.645 103 V HN 0.603 nan 8.190 nan 0.000 0.447 104 A N -0.309 122.366 122.820 -0.242 0.000 1.851 104 A HA -0.214 4.091 4.320 -0.025 0.000 0.216 104 A C 2.184 179.772 177.584 0.008 0.000 1.195 104 A CA 2.206 54.083 52.037 -0.266 0.000 0.622 104 A CB -0.718 17.831 19.000 -0.752 0.000 0.831 104 A HN 0.501 nan 8.150 nan 0.000 0.444 105 L N -0.355 120.902 121.223 0.056 0.000 2.079 105 L HA -0.231 4.094 4.340 -0.025 0.000 0.210 105 L C 2.296 179.231 176.870 0.107 0.000 1.081 105 L CA 1.356 56.287 54.840 0.152 0.000 0.752 105 L CB -0.785 41.383 42.059 0.182 0.000 0.896 105 L HN 0.393 nan 8.230 nan 0.000 0.433 106 N N -0.521 118.190 118.700 0.019 0.000 2.166 106 N HA -0.128 4.597 4.740 -0.025 0.000 0.186 106 N C 1.846 177.332 175.510 -0.040 0.000 1.019 106 N CA 1.774 54.804 53.050 -0.033 0.000 0.856 106 N CB -0.433 37.975 38.487 -0.131 0.000 0.993 106 N HN 0.300 nan 8.380 nan 0.000 0.426 107 T N 1.037 115.563 114.554 -0.047 0.000 2.812 107 T HA -0.018 4.317 4.350 -0.025 0.000 0.264 107 T C 1.953 176.721 174.700 0.113 0.000 1.042 107 T CA 0.328 62.430 62.100 0.004 0.000 1.140 107 T CB -0.205 68.607 68.868 -0.094 0.000 0.870 107 T HN 0.051 nan 8.240 nan 0.000 0.445 108 L N 1.187 122.493 121.223 0.138 0.000 2.141 108 L HA 0.194 4.519 4.340 -0.025 0.000 0.209 108 L C 2.566 179.545 176.870 0.183 0.000 1.094 108 L CA 1.240 56.144 54.840 0.107 0.000 0.763 108 L CB -0.721 41.288 42.059 -0.083 0.000 0.908 108 L HN 0.221 nan 8.230 nan 0.000 0.437 109 A N -0.634 122.337 122.820 0.252 0.000 1.898 109 A HA -0.147 4.158 4.320 -0.025 0.000 0.216 109 A C 2.314 180.038 177.584 0.233 0.000 1.181 109 A CA 1.243 53.500 52.037 0.365 0.000 0.620 109 A CB -0.386 18.784 19.000 0.283 0.000 0.819 109 A HN 0.355 nan 8.150 nan 0.000 0.442 110 R N -0.801 119.797 120.500 0.163 0.000 2.057 110 R HA -0.099 4.226 4.340 -0.025 0.000 0.229 110 R C 2.321 178.734 176.300 0.189 0.000 1.136 110 R CA 1.375 57.563 56.100 0.147 0.000 0.952 110 R CB -1.765 28.625 30.300 0.149 0.000 0.848 110 R HN 0.598 nan 8.270 nan 0.000 0.430 111 C N 1.135 120.561 119.300 0.209 0.000 2.403 111 C HA -0.093 4.352 4.460 -0.025 0.000 0.277 111 C C 2.821 177.924 174.990 0.188 0.000 1.248 111 C CA 1.424 60.565 59.018 0.204 0.000 1.762 111 C CB -0.834 27.050 27.740 0.240 0.000 2.014 111 C HN 0.473 nan 8.230 nan 0.000 0.486 112 S N -0.024 115.807 115.700 0.218 0.000 2.395 112 S HA 0.053 4.507 4.470 -0.025 0.000 0.225 112 S C 2.013 176.706 174.600 0.154 0.000 1.027 112 S CA 1.077 59.407 58.200 0.216 0.000 0.965 112 S CB -0.572 62.855 63.200 0.378 0.000 0.812 112 S HN 0.801 nan 8.310 nan 0.000 0.482 113 G N 1.926 110.816 108.800 0.149 0.000 2.442 113 G HA2 -0.145 3.800 3.960 -0.025 0.000 0.219 113 G HA3 -0.145 3.800 3.960 -0.025 0.000 0.219 113 G C 1.306 176.254 174.900 0.080 0.000 1.141 113 G CA 0.644 45.802 45.100 0.097 0.000 0.763 113 G HN 0.471 nan 8.290 nan 0.000 0.554 114 I N 1.023 121.650 120.570 0.094 0.000 2.233 114 I HA -0.067 4.088 4.170 -0.025 0.000 0.243 114 I C 3.291 179.445 176.117 0.061 0.000 1.093 114 I CA 0.817 62.164 61.300 0.079 0.000 1.380 114 I CB -0.269 37.789 38.000 0.096 0.000 1.067 114 I HN 0.234 nan 8.210 nan 0.000 0.413 115 A N 0.357 123.214 122.820 0.062 0.000 1.908 115 A HA -0.212 4.093 4.320 -0.025 0.000 0.218 115 A C 2.485 180.087 177.584 0.031 0.000 1.181 115 A CA 2.289 54.345 52.037 0.031 0.000 0.627 115 A CB -0.754 18.262 19.000 0.027 0.000 0.818 115 A HN 0.388 nan 8.150 nan 0.000 0.445 116 S N -0.196 115.531 115.700 0.046 0.000 2.359 116 S HA -0.077 4.378 4.470 -0.025 0.000 0.224 116 S C 2.332 176.949 174.600 0.028 0.000 1.035 116 S CA 1.309 59.530 58.200 0.036 0.000 1.018 116 S CB -0.519 62.704 63.200 0.039 0.000 0.876 116 S HN 0.823 nan 8.310 nan 0.000 0.448 117 A N 1.575 124.415 122.820 0.033 0.000 1.902 117 A HA 0.105 4.410 4.320 -0.025 0.000 0.217 117 A C 2.367 179.966 177.584 0.026 0.000 1.181 117 A CA 1.747 53.801 52.037 0.028 0.000 0.623 117 A CB -1.143 17.877 19.000 0.032 0.000 0.818 117 A HN 0.515 nan 8.150 nan 0.000 0.443 118 A N -0.053 122.784 122.820 0.027 0.000 1.883 118 A HA 0.117 4.422 4.320 -0.025 0.000 0.217 118 A C 2.524 180.117 177.584 0.015 0.000 1.186 118 A CA 2.276 54.327 52.037 0.023 0.000 0.624 118 A CB -1.100 17.911 19.000 0.018 0.000 0.822 118 A HN 1.114 nan 8.150 nan 0.000 0.444 119 A N -0.319 122.507 122.820 0.009 0.000 1.933 119 A HA 0.172 4.477 4.320 -0.025 0.000 0.218 119 A C 2.464 180.054 177.584 0.010 0.000 1.175 119 A CA 2.025 54.064 52.037 0.003 0.000 0.628 119 A CB -0.913 18.087 19.000 0.001 0.000 0.814 119 A HN 1.072 nan 8.150 nan 0.000 0.444 120 A N -0.258 122.571 122.820 0.015 0.000 1.930 120 A HA 0.209 4.514 4.320 -0.025 0.000 0.217 120 A C 2.452 180.050 177.584 0.023 0.000 1.175 120 A CA 1.947 53.995 52.037 0.017 0.000 0.627 120 A CB -0.837 18.173 19.000 0.017 0.000 0.815 120 A HN 0.929 nan 8.150 nan 0.000 0.443 121 A N -0.593 122.242 122.820 0.026 0.000 1.840 121 A HA 0.062 4.367 4.320 -0.025 0.000 0.214 121 A C 2.188 179.803 177.584 0.052 0.000 1.198 121 A CA 1.530 53.588 52.037 0.036 0.000 0.608 121 A CB -1.111 17.910 19.000 0.036 0.000 0.839 121 A HN 0.363 nan 8.150 nan 0.000 0.443 122 V N 0.406 120.345 119.914 0.042 0.000 2.278 122 V HA -0.322 3.783 4.120 -0.025 0.000 0.251 122 V C 2.675 178.790 176.094 0.036 0.000 1.062 122 V CA 2.733 65.054 62.300 0.034 0.000 1.038 122 V CB -0.734 31.083 31.823 -0.011 0.000 0.646 122 V HN 0.785 nan 8.190 nan 0.000 0.447 123 E N 0.348 120.562 120.200 0.024 0.000 2.106 123 E HA -0.122 4.213 4.350 -0.025 0.000 0.192 123 E C 2.023 178.646 176.600 0.039 0.000 0.984 123 E CA 1.389 57.803 56.400 0.023 0.000 0.806 123 E CB -0.431 29.278 29.700 0.014 0.000 0.750 123 E HN 0.546 nan 8.360 nan 0.000 0.458 124 A N 0.074 122.920 122.820 0.044 0.000 2.121 124 A HA 0.144 4.449 4.320 -0.025 0.000 0.218 124 A C 2.061 179.686 177.584 0.069 0.000 1.154 124 A CA 1.347 53.412 52.037 0.046 0.000 0.679 124 A CB -0.382 18.639 19.000 0.035 0.000 0.795 124 A HN 0.317 nan 8.150 nan 0.000 0.458 125 A N -1.456 121.429 122.820 0.109 0.000 2.387 125 A HA 0.327 4.631 4.320 -0.025 0.000 0.234 125 A C 1.777 179.489 177.584 0.215 0.000 1.253 125 A CA 0.303 52.458 52.037 0.197 0.000 0.894 125 A CB -0.169 19.033 19.000 0.336 0.000 0.963 125 A HN 0.411 nan 8.150 nan 0.000 0.508 126 R N -1.052 119.517 120.500 0.115 0.000 2.279 126 R HA 0.070 4.395 4.340 -0.025 0.000 0.195 126 R C 1.747 178.083 176.300 0.060 0.000 0.905 126 R CA 0.912 57.056 56.100 0.074 0.000 1.044 126 R CB 0.102 30.417 30.300 0.026 0.000 1.056 126 R HN 0.418 nan 8.270 nan 0.000 0.535 127 G N -0.422 108.413 108.800 0.058 0.000 2.683 127 G HA2 -0.042 3.903 3.960 -0.025 0.000 0.213 127 G HA3 -0.042 3.903 3.960 -0.025 0.000 0.213 127 G C 1.032 175.962 174.900 0.051 0.000 1.142 127 G CA 0.488 45.614 45.100 0.043 0.000 0.793 127 G HN 0.292 nan 8.290 nan 0.000 0.534 128 A N -0.111 122.753 122.820 0.074 0.000 2.307 128 A HA 0.493 4.798 4.320 -0.025 0.000 0.218 128 A C 1.983 179.631 177.584 0.105 0.000 1.228 128 A CA 1.079 53.161 52.037 0.075 0.000 0.857 128 A CB -0.466 18.576 19.000 0.070 0.000 0.897 128 A HN 1.383 nan 8.150 nan 0.000 0.495 129 G N -1.911 106.953 108.800 0.107 0.000 2.166 129 G HA2 -0.318 3.627 3.960 -0.025 0.000 0.260 129 G HA3 -0.318 3.627 3.960 -0.025 0.000 0.260 129 G C -0.009 174.991 174.900 0.166 0.000 0.986 129 G CA 0.402 45.563 45.100 0.102 0.000 0.683 129 G HN 0.801 nan 8.290 nan 0.000 0.527 130 W N 2.454 123.755 121.300 0.002 0.000 2.469 130 W HA 0.472 5.117 4.660 -0.026 0.000 0.321 130 W C 1.625 178.153 176.519 0.016 0.000 1.415 130 W CA 0.423 57.774 57.345 0.010 0.000 1.308 130 W CB 0.475 29.951 29.460 0.027 0.000 1.368 130 W HN 0.376 nan 8.180 nan 0.000 0.546 131 T N 2.385 116.741 114.554 -0.331 0.000 3.194 131 T HA 0.241 4.575 4.350 -0.025 0.000 0.251 131 T C 0.794 175.070 174.700 -0.708 0.000 1.132 131 T CA 0.198 62.066 62.100 -0.386 0.000 1.028 131 T CB -0.317 68.420 68.868 -0.218 0.000 0.976 131 T HN 0.431 nan 8.240 nan 0.000 0.535 132 G N -0.246 107.478 108.800 -1.792 0.000 2.502 132 G HA2 0.506 4.450 3.960 -0.025 0.000 0.305 132 G HA3 0.506 4.450 3.960 -0.025 0.000 0.305 132 G C -1.053 173.043 174.900 -1.340 0.000 1.190 132 G CA -0.813 43.074 45.100 -2.022 0.000 0.933 132 G HN 0.596 nan 8.290 nan 0.000 0.503 133 H N -0.918 117.666 119.070 -0.811 0.000 2.457 133 H HA 0.344 4.885 4.556 -0.025 0.000 0.335 133 H C -0.596 174.783 175.328 0.086 0.000 1.115 133 H CA -0.769 55.116 56.048 -0.272 0.000 1.219 133 H CB 2.365 32.006 29.762 -0.201 0.000 1.471 133 H HN 0.153 nan 8.280 nan 0.000 0.491 134 V N 2.630 122.679 119.914 0.225 0.000 2.530 134 V HA 0.390 4.495 4.120 -0.025 0.000 0.282 134 V C 0.280 176.442 176.094 0.114 0.000 1.048 134 V CA -0.059 62.378 62.300 0.228 0.000 0.997 134 V CB 0.856 32.779 31.823 0.166 0.000 0.987 134 V HN 0.880 nan 8.190 nan 0.000 0.477 135 A N 4.005 126.895 122.820 0.117 0.000 2.486 135 A HA 0.978 5.283 4.320 -0.025 0.000 0.289 135 A C 0.111 177.790 177.584 0.159 0.000 1.176 135 A CA -0.103 51.985 52.037 0.084 0.000 0.757 135 A CB 1.691 20.672 19.000 -0.032 0.000 1.337 135 A HN 0.954 nan 8.150 nan 0.000 0.423 136 G N -1.108 107.818 108.800 0.210 0.000 2.705 136 G HA2 0.635 4.580 3.960 -0.025 0.000 0.299 136 G HA3 0.635 4.580 3.960 -0.025 0.000 0.299 136 G C -0.009 175.047 174.900 0.260 0.000 1.315 136 G CA 0.255 45.471 45.100 0.194 0.000 1.045 136 G HN 1.324 nan 8.290 nan 0.000 0.517 137 T N -3.131 111.524 114.554 0.168 0.000 2.841 137 T HA 0.468 4.803 4.350 -0.025 0.000 0.276 137 T C 0.652 175.410 174.700 0.096 0.000 1.003 137 T CA -0.846 61.327 62.100 0.121 0.000 0.995 137 T CB 2.074 70.981 68.868 0.064 0.000 1.260 137 T HN 0.310 nan 8.240 nan 0.000 0.581 138 R N -0.031 120.479 120.500 0.016 0.000 2.391 138 R HA 0.164 4.489 4.340 -0.025 0.000 0.249 138 R C 0.218 176.508 176.300 -0.017 0.000 0.957 138 R CA -0.073 55.993 56.100 -0.057 0.000 1.093 138 R CB 0.061 30.248 30.300 -0.189 0.000 1.156 138 R HN 0.437 nan 8.270 nan 0.000 0.526 139 K N 1.969 122.378 120.400 0.015 0.000 2.480 139 K HA 0.030 4.335 4.320 -0.025 0.000 0.241 139 K C 0.227 176.847 176.600 0.035 0.000 1.261 139 K CA 0.113 56.411 56.287 0.019 0.000 1.193 139 K CB 0.299 32.811 32.500 0.021 0.000 1.598 139 K HN 0.131 nan 8.250 nan 0.000 0.278 140 T N -2.545 112.032 114.554 0.038 0.000 2.910 140 T HA 0.270 4.605 4.350 -0.025 0.000 0.279 140 T C 0.459 175.199 174.700 0.067 0.000 0.989 140 T CA -0.732 61.408 62.100 0.067 0.000 0.968 140 T CB 1.412 70.330 68.868 0.084 0.000 1.135 140 T HN -0.001 nan 8.240 nan 0.000 0.562 141 T N 3.300 117.915 114.554 0.102 0.000 2.780 141 T HA 0.422 4.756 4.350 -0.025 0.000 0.294 141 T C -2.432 172.338 174.700 0.117 0.000 0.949 141 T CA -0.708 61.440 62.100 0.079 0.000 1.074 141 T CB 0.627 69.519 68.868 0.040 0.000 0.910 141 T HN 0.453 nan 8.240 nan 0.000 0.501 142 P HA 0.177 nan 4.420 nan 0.000 0.264 142 P C 1.090 178.471 177.300 0.135 0.000 1.183 142 P CA 0.802 63.953 63.100 0.084 0.000 0.763 142 P CB 0.288 32.018 31.700 0.049 0.000 0.807 143 G N 1.655 110.541 108.800 0.144 0.000 2.189 143 G HA2 -0.321 3.623 3.960 -0.025 0.000 0.267 143 G HA3 -0.321 3.623 3.960 -0.025 0.000 0.267 143 G C 0.432 175.532 174.900 0.333 0.000 0.975 143 G CA 0.121 45.338 45.100 0.195 0.000 0.644 143 G HN 0.535 nan 8.290 nan 0.000 0.537 144 F N 0.009 120.016 119.950 0.095 0.000 2.781 144 F HA 0.396 4.906 4.527 -0.029 0.000 0.322 144 F C 1.961 177.804 175.800 0.072 0.000 1.108 144 F CA 0.488 58.547 58.000 0.098 0.000 1.179 144 F CB 0.109 39.121 39.000 0.020 0.000 1.072 144 F HN 0.117 nan 8.300 nan 0.000 0.545 145 R N 0.246 120.825 120.500 0.131 0.000 2.113 145 R HA -0.237 4.088 4.340 -0.025 0.000 0.244 145 R C 1.974 178.290 176.300 0.027 0.000 1.142 145 R CA 2.321 58.467 56.100 0.077 0.000 0.953 145 R CB -0.723 29.615 30.300 0.065 0.000 0.860 145 R HN 0.372 nan 8.270 nan 0.000 0.438 146 L N 0.556 121.782 121.223 0.006 0.000 2.081 146 L HA -0.168 4.157 4.340 -0.025 0.000 0.212 146 L C 2.077 178.984 176.870 0.061 0.000 1.080 146 L CA 1.617 56.488 54.840 0.052 0.000 0.754 146 L CB -0.213 41.888 42.059 0.069 0.000 0.893 146 L HN 0.131 nan 8.230 nan 0.000 0.433 147 V N -1.295 118.439 119.914 -0.300 0.000 2.951 147 V HA -0.107 3.998 4.120 -0.025 0.000 0.255 147 V C 2.203 178.256 176.094 -0.068 0.000 1.088 147 V CA 1.197 63.242 62.300 -0.425 0.000 1.109 147 V CB -0.451 30.549 31.823 -1.372 0.000 0.724 147 V HN 0.467 nan 8.190 nan 0.000 0.471 148 E N 0.074 120.259 120.200 -0.025 0.000 2.170 148 E HA -0.084 4.251 4.350 -0.025 0.000 0.191 148 E C 2.118 178.794 176.600 0.127 0.000 0.981 148 E CA 0.520 56.985 56.400 0.107 0.000 0.830 148 E CB 0.017 29.811 29.700 0.156 0.000 0.775 148 E HN 0.538 nan 8.360 nan 0.000 0.470 149 K N 0.394 120.877 120.400 0.138 0.000 2.025 149 K HA -0.155 4.150 4.320 -0.025 0.000 0.207 149 K C 2.115 178.808 176.600 0.155 0.000 1.049 149 K CA 1.102 57.479 56.287 0.151 0.000 0.933 149 K CB -0.268 32.329 32.500 0.162 0.000 0.714 149 K HN 0.102 nan 8.250 nan 0.000 0.438 150 Y N 1.502 121.868 120.300 0.110 0.000 2.207 150 Y HA -0.208 4.327 4.550 -0.025 0.000 0.287 150 Y C 2.116 178.083 175.900 0.112 0.000 1.156 150 Y CA 1.740 59.916 58.100 0.127 0.000 1.182 150 Y CB -0.593 38.008 38.460 0.236 0.000 0.979 150 Y HN 0.068 nan 8.280 nan 0.000 0.521 151 G N -0.086 108.786 108.800 0.120 0.000 2.402 151 G HA2 -0.206 3.739 3.960 -0.025 0.000 0.216 151 G HA3 -0.206 3.739 3.960 -0.025 0.000 0.216 151 G C 1.671 176.556 174.900 -0.024 0.000 1.162 151 G CA 0.995 46.122 45.100 0.046 0.000 0.777 151 G HN 0.445 nan 8.290 nan 0.000 0.539 152 L N -0.048 121.184 121.223 0.014 0.000 2.046 152 L HA -0.017 4.307 4.340 -0.025 0.000 0.208 152 L C 2.900 179.747 176.870 -0.038 0.000 1.077 152 L CA 0.633 55.481 54.840 0.014 0.000 0.747 152 L CB -0.341 41.755 42.059 0.061 0.000 0.896 152 L HN 0.181 nan 8.230 nan 0.000 0.432 153 L N -1.149 120.024 121.223 -0.084 0.000 2.056 153 L HA -0.180 4.145 4.340 -0.025 0.000 0.207 153 L C 2.492 179.256 176.870 -0.176 0.000 1.078 153 L CA 0.809 55.577 54.840 -0.121 0.000 0.749 153 L CB -0.489 41.492 42.059 -0.130 0.000 0.901 153 L HN 0.074 nan 8.230 nan 0.000 0.433 154 V N 0.160 119.903 119.914 -0.286 0.000 2.515 154 V HA -0.176 3.929 4.120 -0.025 0.000 0.250 154 V C 2.475 178.493 176.094 -0.126 0.000 1.058 154 V CA 1.837 63.988 62.300 -0.248 0.000 1.064 154 V CB -1.058 30.574 31.823 -0.318 0.000 0.675 154 V HN 0.576 nan 8.190 nan 0.000 0.461 155 G N -1.068 107.678 108.800 -0.090 0.000 2.598 155 G HA2 0.278 4.223 3.960 -0.025 0.000 0.215 155 G HA3 0.278 4.223 3.960 -0.025 0.000 0.215 155 G C 1.254 176.129 174.900 -0.042 0.000 1.131 155 G CA 0.919 45.992 45.100 -0.044 0.000 0.785 155 G HN 0.898 nan 8.290 nan 0.000 0.539 156 G N -1.221 107.544 108.800 -0.057 0.000 2.253 156 G HA2 0.156 4.101 3.960 -0.025 0.000 0.209 156 G HA3 0.156 4.101 3.960 -0.025 0.000 0.209 156 G C 0.677 175.546 174.900 -0.052 0.000 0.997 156 G CA 0.327 45.393 45.100 -0.057 0.000 0.640 156 G HN 1.289 nan 8.290 nan 0.000 0.496 157 A N 0.520 123.323 122.820 -0.029 0.000 2.492 157 A HA 0.743 5.048 4.320 -0.025 0.000 0.236 157 A C 1.025 178.595 177.584 -0.023 0.000 1.078 157 A CA 1.394 53.424 52.037 -0.011 0.000 0.773 157 A CB 0.217 19.230 19.000 0.021 0.000 1.023 157 A HN 2.110 nan 8.150 nan 0.000 0.504 158 A N 0.775 123.576 122.820 -0.030 0.000 2.264 158 A HA 0.669 4.973 4.320 -0.025 0.000 0.304 158 A C 0.595 178.097 177.584 -0.136 0.000 1.100 158 A CA 0.129 52.131 52.037 -0.058 0.000 0.839 158 A CB 0.249 19.235 19.000 -0.025 0.000 1.121 158 A HN 1.787 nan 8.150 nan 0.000 0.496 159 S N 0.298 115.914 115.700 -0.139 0.000 2.578 159 S HA 0.575 5.030 4.470 -0.025 0.000 0.283 159 S C -0.203 174.214 174.600 -0.306 0.000 1.195 159 S CA -0.712 57.407 58.200 -0.136 0.000 1.050 159 S CB 0.599 63.778 63.200 -0.035 0.000 1.012 159 S HN 0.681 nan 8.310 nan 0.000 0.511 160 H N 0.788 119.662 119.070 -0.326 0.000 2.500 160 H HA 0.360 4.901 4.556 -0.026 0.000 0.351 160 H C 0.935 176.002 175.328 -0.435 0.000 1.281 160 H CA -0.637 55.077 56.048 -0.557 0.000 1.368 160 H CB 0.656 29.636 29.762 -1.304 0.000 1.616 160 H HN 0.653 nan 8.280 nan 0.000 0.591 161 R N 0.511 120.897 120.500 -0.189 0.000 2.357 161 R HA -0.110 4.215 4.340 -0.025 0.000 0.202 161 R C 0.794 177.105 176.300 0.019 0.000 1.047 161 R CA 0.819 56.878 56.100 -0.068 0.000 1.034 161 R CB -0.078 30.209 30.300 -0.022 0.000 0.875 161 R HN 0.530 nan 8.270 nan 0.000 0.473 162 Y N -2.273 118.084 120.300 0.096 0.000 2.466 162 Y HA 0.263 4.798 4.550 -0.026 0.000 0.272 162 Y C 0.827 176.766 175.900 0.065 0.000 1.169 162 Y CA -0.726 57.411 58.100 0.062 0.000 1.285 162 Y CB -0.022 38.460 38.460 0.038 0.000 1.078 162 Y HN -0.135 nan 8.280 nan 0.000 0.523 163 D N 0.307 120.868 120.400 0.269 0.000 2.463 163 D HA 0.209 4.834 4.640 -0.025 0.000 0.237 163 D C -0.050 176.312 176.300 0.104 0.000 1.013 163 D CA 0.475 54.602 54.000 0.212 0.000 0.910 163 D CB 0.789 41.704 40.800 0.191 0.000 1.080 163 D HN 0.244 nan 8.370 nan 0.000 0.498 164 L N 0.989 122.245 121.223 0.055 0.000 2.316 164 L HA 0.504 4.829 4.340 -0.025 0.000 0.280 164 L C 0.422 177.308 176.870 0.026 0.000 1.006 164 L CA -0.405 54.452 54.840 0.028 0.000 0.836 164 L CB 1.704 43.763 42.059 -0.000 0.000 1.221 164 L HN 0.104 nan 8.230 nan 0.000 0.418 165 G N 2.176 110.996 108.800 0.032 0.000 2.819 165 G HA2 -0.064 3.881 3.960 -0.025 0.000 0.682 165 G HA3 -0.064 3.881 3.960 -0.025 0.000 0.682 165 G C 0.202 175.136 174.900 0.058 0.000 1.481 165 G CA -0.494 44.626 45.100 0.032 0.000 0.904 165 G HN 0.903 nan 8.290 nan 0.000 0.563 166 G N -1.182 107.662 108.800 0.073 0.000 2.486 166 G HA2 0.828 4.773 3.960 -0.025 0.000 0.272 166 G HA3 0.828 4.773 3.960 -0.025 0.000 0.272 166 G C 0.066 175.017 174.900 0.086 0.000 1.426 166 G CA 0.430 45.587 45.100 0.094 0.000 1.058 166 G HN 2.356 nan 8.290 nan 0.000 0.531 167 L N -2.811 118.463 121.223 0.085 0.000 4.591 167 L HA 0.299 4.623 4.340 -0.025 0.000 0.235 167 L C -1.645 175.253 176.870 0.047 0.000 1.046 167 L CA -0.727 54.152 54.840 0.064 0.000 0.972 167 L CB 0.546 42.645 42.059 0.066 0.000 1.594 167 L HN 0.472 nan 8.230 nan 0.000 0.384 168 V N 5.011 124.933 119.914 0.013 0.000 2.311 168 V HA 0.468 4.573 4.120 -0.025 0.000 0.275 168 V C 0.250 176.313 176.094 -0.051 0.000 1.022 168 V CA -0.109 62.175 62.300 -0.026 0.000 0.830 168 V CB 1.319 33.114 31.823 -0.047 0.000 1.012 168 V HN 0.762 nan 8.190 nan 0.000 0.452 169 M N 7.449 127.011 119.600 -0.063 0.000 2.135 169 M HA 0.362 4.826 4.480 -0.025 0.000 0.345 169 M C -0.680 175.489 176.300 -0.217 0.000 1.340 169 M CA 0.281 55.536 55.300 -0.076 0.000 1.162 169 M CB 0.780 33.373 32.600 -0.013 0.000 1.570 169 M HN 0.347 nan 8.290 nan 0.000 0.454 170 V N 7.258 127.066 119.914 -0.177 0.000 2.339 170 V HA 0.315 4.420 4.120 -0.025 0.000 0.261 170 V C 0.398 176.460 176.094 -0.053 0.000 1.058 170 V CA -0.716 61.443 62.300 -0.235 0.000 0.897 170 V CB -0.083 31.679 31.823 -0.102 0.000 1.052 170 V HN 0.686 nan 8.190 nan 0.000 0.480 171 K N 2.938 123.389 120.400 0.086 0.000 2.102 171 K HA 0.195 4.499 4.320 -0.025 0.000 0.244 171 K C 1.069 177.800 176.600 0.218 0.000 1.021 171 K CA -0.352 56.074 56.287 0.231 0.000 0.913 171 K CB 0.840 33.531 32.500 0.319 0.000 1.062 171 K HN 0.712 nan 8.250 nan 0.000 0.485 172 D N 0.015 120.487 120.400 0.121 0.000 2.221 172 D HA -0.189 4.436 4.640 -0.025 0.000 0.204 172 D C 0.837 177.168 176.300 0.052 0.000 0.982 172 D CA 1.251 55.296 54.000 0.075 0.000 0.857 172 D CB -0.053 40.776 40.800 0.048 0.000 0.934 172 D HN 0.339 nan 8.370 nan 0.000 0.475 173 N N 0.138 118.857 118.700 0.030 0.000 2.216 173 N HA -0.108 4.617 4.740 -0.025 0.000 0.183 173 N C 1.464 176.913 175.510 -0.102 0.000 1.017 173 N CA 0.951 53.961 53.050 -0.067 0.000 0.861 173 N CB -0.354 38.044 38.487 -0.147 0.000 0.986 173 N HN 0.423 nan 8.380 nan 0.000 0.428 174 H N 0.181 119.252 119.070 0.002 0.000 2.423 174 H HA 0.027 4.567 4.556 -0.025 0.000 0.297 174 H C 2.117 177.445 175.328 0.001 0.000 1.075 174 H CA 0.751 56.800 56.048 0.001 0.000 1.342 174 H CB -0.071 29.693 29.762 0.002 0.000 1.395 174 H HN -0.055 nan 8.280 nan 0.000 0.530 175 V N -0.003 119.984 119.914 0.122 0.000 2.237 175 V HA -0.248 3.857 4.120 -0.025 0.000 0.245 175 V C 2.380 178.496 176.094 0.036 0.000 1.046 175 V CA 1.681 64.020 62.300 0.066 0.000 1.007 175 V CB -0.712 31.142 31.823 0.051 0.000 0.638 175 V HN 0.266 nan 8.190 nan 0.000 0.445 176 V N 0.528 120.453 119.914 0.019 0.000 2.287 176 V HA -0.293 3.812 4.120 -0.025 0.000 0.248 176 V C 2.759 178.851 176.094 -0.003 0.000 1.053 176 V CA 2.199 64.501 62.300 0.002 0.000 1.027 176 V CB -1.328 30.489 31.823 -0.010 0.000 0.646 176 V HN 0.565 nan 8.190 nan 0.000 0.447 177 A N -0.083 122.729 122.820 -0.013 0.000 1.933 177 A HA -0.077 4.228 4.320 -0.025 0.000 0.218 177 A C 2.278 179.864 177.584 0.004 0.000 1.175 177 A CA 2.033 54.060 52.037 -0.017 0.000 0.628 177 A CB -0.655 18.317 19.000 -0.047 0.000 0.814 177 A HN 0.621 nan 8.150 nan 0.000 0.444 178 A N -1.646 121.188 122.820 0.023 0.000 2.208 178 A HA 0.419 4.724 4.320 -0.025 0.000 0.209 178 A C 1.576 179.170 177.584 0.016 0.000 1.161 178 A CA 1.117 53.169 52.037 0.025 0.000 0.782 178 A CB -0.935 18.089 19.000 0.040 0.000 0.816 178 A HN 2.005 nan 8.150 nan 0.000 0.477 179 G N -1.413 107.395 108.800 0.013 0.000 2.401 179 G HA2 0.395 4.340 3.960 -0.025 0.000 0.283 179 G HA3 0.395 4.340 3.960 -0.025 0.000 0.283 179 G C 0.847 175.754 174.900 0.011 0.000 1.117 179 G CA 0.280 45.386 45.100 0.009 0.000 1.051 179 G HN 2.410 nan 8.290 nan 0.000 0.510 180 G N -2.335 106.473 108.800 0.014 0.000 2.770 180 G HA2 0.218 4.163 3.960 -0.025 0.000 0.686 180 G HA3 0.218 4.163 3.960 -0.025 0.000 0.686 180 G C 0.698 175.607 174.900 0.016 0.000 1.180 180 G CA 0.423 45.531 45.100 0.013 0.000 0.767 180 G HN 1.696 nan 8.290 nan 0.000 0.646 181 V N 1.099 121.022 119.914 0.015 0.000 2.343 181 V HA -0.098 4.007 4.120 -0.025 0.000 0.247 181 V C 2.489 178.587 176.094 0.006 0.000 1.051 181 V CA 3.064 65.371 62.300 0.012 0.000 1.036 181 V CB -0.155 31.672 31.823 0.006 0.000 0.654 181 V HN 0.900 nan 8.190 nan 0.000 0.451 182 E N -0.433 119.770 120.200 0.005 0.000 2.160 182 E HA -0.276 4.059 4.350 -0.025 0.000 0.195 182 E C 2.274 178.878 176.600 0.006 0.000 0.991 182 E CA 1.547 57.949 56.400 0.004 0.000 0.810 182 E CB -0.047 29.657 29.700 0.007 0.000 0.742 182 E HN 0.603 nan 8.360 nan 0.000 0.466 183 K N -0.501 119.904 120.400 0.008 0.000 2.167 183 K HA 0.003 4.308 4.320 -0.025 0.000 0.203 183 K C 1.998 178.605 176.600 0.011 0.000 1.052 183 K CA 0.731 57.023 56.287 0.009 0.000 0.956 183 K CB 0.045 32.551 32.500 0.010 0.000 0.735 183 K HN 0.042 nan 8.250 nan 0.000 0.451 184 A N 0.562 123.392 122.820 0.016 0.000 1.968 184 A HA -0.069 4.236 4.320 -0.025 0.000 0.217 184 A C 2.118 179.705 177.584 0.005 0.000 1.169 184 A CA 1.037 53.087 52.037 0.023 0.000 0.638 184 A CB -0.236 18.788 19.000 0.040 0.000 0.812 184 A HN 0.072 nan 8.150 nan 0.000 0.446 185 V N -0.306 119.607 119.914 -0.001 0.000 2.591 185 V HA -0.147 3.957 4.120 -0.025 0.000 0.249 185 V C 2.532 178.619 176.094 -0.012 0.000 1.053 185 V CA 1.747 64.040 62.300 -0.011 0.000 1.068 185 V CB -0.730 31.087 31.823 -0.011 0.000 0.689 185 V HN 0.485 nan 8.190 nan 0.000 0.462 186 R N 0.173 120.669 120.500 -0.007 0.000 2.092 186 R HA -0.044 4.281 4.340 -0.025 0.000 0.231 186 R C 2.446 178.737 176.300 -0.015 0.000 1.119 186 R CA 1.346 57.440 56.100 -0.009 0.000 0.970 186 R CB -0.472 29.826 30.300 -0.004 0.000 0.864 186 R HN 0.519 nan 8.270 nan 0.000 0.440 187 A N 1.223 124.037 122.820 -0.010 0.000 1.902 187 A HA -0.114 4.190 4.320 -0.025 0.000 0.217 187 A C 2.346 179.917 177.584 -0.022 0.000 1.181 187 A CA 1.653 53.683 52.037 -0.010 0.000 0.623 187 A CB -0.592 18.410 19.000 0.003 0.000 0.818 187 A HN 0.391 nan 8.150 nan 0.000 0.443 188 A N 0.092 122.897 122.820 -0.025 0.000 1.865 188 A HA -0.209 4.096 4.320 -0.025 0.000 0.217 188 A C 2.210 179.760 177.584 -0.057 0.000 1.191 188 A CA 1.649 53.662 52.037 -0.041 0.000 0.623 188 A CB -0.572 18.401 19.000 -0.045 0.000 0.826 188 A HN 0.544 nan 8.150 nan 0.000 0.444 189 R N -0.570 119.899 120.500 -0.052 0.000 2.159 189 R HA -0.121 4.203 4.340 -0.025 0.000 0.237 189 R C 1.920 178.165 176.300 -0.093 0.000 1.131 189 R CA 1.182 57.240 56.100 -0.069 0.000 0.982 189 R CB -0.250 30.023 30.300 -0.045 0.000 0.868 189 R HN 0.555 nan 8.270 nan 0.000 0.453 190 Q N 0.009 119.767 119.800 -0.070 0.000 2.500 190 Q HA -0.021 4.304 4.340 -0.025 0.000 0.213 190 Q C 1.923 177.865 176.000 -0.096 0.000 0.974 190 Q CA 1.005 56.765 55.803 -0.071 0.000 0.918 190 Q CB -0.034 28.677 28.738 -0.043 0.000 0.980 190 Q HN 0.350 nan 8.270 nan 0.000 0.505 191 A N 0.806 123.558 122.820 -0.114 0.000 1.933 191 A HA 0.140 4.445 4.320 -0.025 0.000 0.218 191 A C 1.146 178.602 177.584 -0.213 0.000 1.175 191 A CA 1.455 53.415 52.037 -0.129 0.000 0.628 191 A CB -0.017 18.914 19.000 -0.114 0.000 0.814 191 A HN 0.303 nan 8.150 nan 0.000 0.444 192 A N -1.347 121.261 122.820 -0.352 0.000 2.515 192 A HA 0.550 4.855 4.320 -0.025 0.000 0.298 192 A C -0.725 176.565 177.584 -0.490 0.000 1.059 192 A CA -0.426 51.245 52.037 -0.611 0.000 0.698 192 A CB 0.784 18.885 19.000 -1.498 0.000 1.289 192 A HN 0.063 nan 8.150 nan 0.000 0.404 193 D N 0.853 121.061 120.400 -0.320 0.000 2.332 193 D HA 0.189 4.814 4.640 -0.025 0.000 0.244 193 D C -0.317 175.982 176.300 -0.003 0.000 1.136 193 D CA 1.040 54.978 54.000 -0.104 0.000 0.884 193 D CB -0.439 40.364 40.800 0.005 0.000 0.906 193 D HN 0.429 nan 8.370 nan 0.000 0.520 194 F N -1.095 118.859 119.950 0.005 0.000 2.620 194 F HA 0.702 5.214 4.527 -0.025 0.000 0.320 194 F C -0.181 175.622 175.800 0.005 0.000 1.069 194 F CA -2.390 55.613 58.000 0.005 0.000 0.953 194 F CB 0.493 39.495 39.000 0.004 0.000 1.322 194 F HN -0.209 nan 8.300 nan 0.000 0.479 195 A N 2.567 125.574 122.820 0.311 0.000 2.580 195 A HA 0.386 4.691 4.320 -0.025 0.000 0.244 195 A C -0.648 177.081 177.584 0.242 0.000 1.045 195 A CA 0.254 52.408 52.037 0.195 0.000 0.761 195 A CB -0.708 18.378 19.000 0.144 0.000 0.962 195 A HN 0.749 nan 8.150 nan 0.000 0.512 196 L N 2.125 123.409 121.223 0.102 0.000 2.381 196 L HA 0.461 4.786 4.340 -0.025 0.000 0.268 196 L C -0.067 176.835 176.870 0.053 0.000 0.997 196 L CA -1.084 53.804 54.840 0.080 0.000 0.818 196 L CB 2.186 44.237 42.059 -0.014 0.000 1.310 196 L HN 0.583 nan 8.230 nan 0.000 0.416 197 K N 1.553 121.986 120.400 0.056 0.000 2.258 197 K HA 0.523 4.828 4.320 -0.025 0.000 0.284 197 K C -1.067 175.544 176.600 0.018 0.000 1.051 197 K CA -0.167 56.141 56.287 0.034 0.000 0.923 197 K CB 1.366 33.887 32.500 0.035 0.000 1.046 197 K HN 0.231 nan 8.250 nan 0.000 0.474 198 V N 3.536 123.453 119.914 0.006 0.000 2.483 198 V HA 0.295 4.400 4.120 -0.025 0.000 0.297 198 V C -0.578 175.509 176.094 -0.010 0.000 1.027 198 V CA -0.843 61.451 62.300 -0.009 0.000 0.855 198 V CB 1.602 33.414 31.823 -0.018 0.000 0.995 198 V HN 0.732 nan 8.190 nan 0.000 0.424 199 E N 3.908 124.100 120.200 -0.013 0.000 2.151 199 E HA 0.637 4.972 4.350 -0.025 0.000 0.275 199 E C -1.507 175.084 176.600 -0.016 0.000 0.936 199 E CA -0.450 55.946 56.400 -0.008 0.000 0.777 199 E CB 1.956 31.660 29.700 0.007 0.000 1.108 199 E HN 0.460 nan 8.360 nan 0.000 0.401 200 V N 4.440 124.348 119.914 -0.011 0.000 2.459 200 V HA 0.199 4.304 4.120 -0.025 0.000 0.295 200 V C -0.095 176.010 176.094 0.018 0.000 1.029 200 V CA -0.678 61.620 62.300 -0.002 0.000 0.874 200 V CB 1.574 33.392 31.823 -0.008 0.000 0.985 200 V HN 0.748 nan 8.190 nan 0.000 0.438 201 E N 3.298 123.520 120.200 0.036 0.000 2.223 201 E HA 0.364 4.699 4.350 -0.025 0.000 0.282 201 E C -1.247 175.400 176.600 0.077 0.000 1.046 201 E CA -0.326 56.109 56.400 0.059 0.000 0.857 201 E CB 0.793 30.533 29.700 0.067 0.000 1.055 201 E HN 0.781 nan 8.360 nan 0.000 0.409 202 C N 2.719 122.087 119.300 0.114 0.000 2.507 202 C HA 0.317 4.762 4.460 -0.025 0.000 0.319 202 C C 1.133 176.293 174.990 0.283 0.000 1.208 202 C CA -0.601 58.513 59.018 0.160 0.000 1.619 202 C CB 1.463 29.294 27.740 0.152 0.000 2.230 202 C HN 0.865 nan 8.230 nan 0.000 0.492 203 S N -0.104 115.690 115.700 0.156 0.000 2.539 203 S HA 0.246 4.700 4.470 -0.025 0.000 0.221 203 S C 0.302 174.680 174.600 -0.369 0.000 0.987 203 S CA 0.041 58.234 58.200 -0.011 0.000 0.929 203 S CB -0.132 63.036 63.200 -0.053 0.000 0.832 203 S HN 1.026 nan 8.310 nan 0.000 0.492 204 S N 0.243 115.880 115.700 -0.105 0.000 2.638 204 S HA 0.588 5.043 4.470 -0.025 0.000 0.274 204 S C 0.279 174.994 174.600 0.191 0.000 1.157 204 S CA -0.828 57.271 58.200 -0.167 0.000 0.826 204 S CB 0.855 63.985 63.200 -0.117 0.000 1.139 204 S HN -0.014 nan 8.310 nan 0.000 0.474 205 L N 1.321 122.639 121.223 0.159 0.000 2.012 205 L HA -0.064 4.261 4.340 -0.025 0.000 0.210 205 L C 2.371 179.305 176.870 0.107 0.000 1.073 205 L CA 2.277 57.230 54.840 0.187 0.000 0.748 205 L CB -1.985 40.149 42.059 0.125 0.000 0.891 205 L HN 0.934 nan 8.230 nan 0.000 0.431 206 Q N 0.105 119.942 119.800 0.061 0.000 1.985 206 Q HA -0.230 4.095 4.340 -0.025 0.000 0.207 206 Q C 2.088 178.110 176.000 0.036 0.000 0.996 206 Q CA 2.439 58.265 55.803 0.039 0.000 0.851 206 Q CB -0.369 28.381 28.738 0.019 0.000 0.921 206 Q HN 0.557 nan 8.270 nan 0.000 0.418 207 E N 0.307 120.531 120.200 0.040 0.000 2.118 207 E HA -0.229 4.106 4.350 -0.025 0.000 0.195 207 E C 1.995 178.614 176.600 0.033 0.000 0.992 207 E CA 0.857 57.279 56.400 0.036 0.000 0.804 207 E CB -0.297 29.431 29.700 0.045 0.000 0.741 207 E HN 0.399 nan 8.360 nan 0.000 0.458 208 A N 1.216 124.081 122.820 0.075 0.000 1.873 208 A HA -0.200 4.105 4.320 -0.025 0.000 0.218 208 A C 2.578 180.113 177.584 -0.080 0.000 1.193 208 A CA 1.785 53.841 52.037 0.031 0.000 0.629 208 A CB -0.875 18.176 19.000 0.085 0.000 0.826 208 A HN 0.136 nan 8.150 nan 0.000 0.447 209 V N -0.083 119.793 119.914 -0.063 0.000 2.307 209 V HA -0.305 3.800 4.120 -0.025 0.000 0.245 209 V C 2.583 178.595 176.094 -0.136 0.000 1.045 209 V CA 2.130 64.347 62.300 -0.139 0.000 1.024 209 V CB -1.138 30.688 31.823 0.005 0.000 0.651 209 V HN 0.635 nan 8.190 nan 0.000 0.449 210 Q N 0.061 119.831 119.800 -0.051 0.000 2.197 210 Q HA -0.215 4.110 4.340 -0.025 0.000 0.207 210 Q C 2.355 178.320 176.000 -0.057 0.000 0.984 210 Q CA 1.861 57.645 55.803 -0.031 0.000 0.869 210 Q CB -0.380 28.355 28.738 -0.005 0.000 0.906 210 Q HN 0.709 nan 8.270 nan 0.000 0.426 211 A N 0.813 123.585 122.820 -0.080 0.000 1.898 211 A HA 0.076 4.381 4.320 -0.025 0.000 0.214 211 A C 2.288 179.785 177.584 -0.145 0.000 1.183 211 A CA 1.108 53.096 52.037 -0.082 0.000 0.622 211 A CB -0.599 18.366 19.000 -0.058 0.000 0.824 211 A HN 0.358 nan 8.150 nan 0.000 0.444 212 A N -0.142 122.508 122.820 -0.282 0.000 1.933 212 A HA -0.146 4.159 4.320 -0.025 0.000 0.218 212 A C 1.917 179.278 177.584 -0.372 0.000 1.175 212 A CA 2.097 53.850 52.037 -0.473 0.000 0.628 212 A CB -0.444 17.933 19.000 -1.038 0.000 0.814 212 A HN 0.532 nan 8.150 nan 0.000 0.444 213 E N 0.236 120.274 120.200 -0.269 0.000 2.153 213 E HA -0.028 4.307 4.350 -0.025 0.000 0.194 213 E C 1.716 178.325 176.600 0.016 0.000 0.988 213 E CA 1.299 57.692 56.400 -0.011 0.000 0.811 213 E CB -0.341 29.374 29.700 0.025 0.000 0.746 213 E HN 0.490 nan 8.360 nan 0.000 0.466 214 A N -0.991 121.815 122.820 -0.024 0.000 2.238 214 A HA 0.385 4.689 4.320 -0.025 0.000 0.208 214 A C 1.643 179.227 177.584 -0.001 0.000 1.177 214 A CA 0.855 52.889 52.037 -0.005 0.000 0.804 214 A CB -0.316 18.677 19.000 -0.012 0.000 0.823 214 A HN 0.457 nan 8.150 nan 0.000 0.482 215 G N -2.259 106.539 108.800 -0.003 0.000 2.175 215 G HA2 0.190 4.135 3.960 -0.025 0.000 0.182 215 G HA3 0.190 4.135 3.960 -0.025 0.000 0.182 215 G C 0.390 175.286 174.900 -0.006 0.000 1.003 215 G CA -0.021 45.084 45.100 0.009 0.000 0.666 215 G HN 1.489 nan 8.290 nan 0.000 0.506 216 A N 0.367 123.167 122.820 -0.033 0.000 2.565 216 A HA 0.459 4.763 4.320 -0.025 0.000 0.237 216 A C 1.177 178.749 177.584 -0.020 0.000 1.053 216 A CA 1.200 53.215 52.037 -0.036 0.000 0.755 216 A CB 0.238 19.199 19.000 -0.065 0.000 0.980 216 A HN 0.278 nan 8.150 nan 0.000 0.506 217 D N 0.829 121.225 120.400 -0.007 0.000 2.262 217 D HA 0.157 4.782 4.640 -0.025 0.000 0.212 217 D C -0.095 176.207 176.300 0.004 0.000 0.964 217 D CA 1.042 55.046 54.000 0.007 0.000 0.875 217 D CB 0.137 40.945 40.800 0.012 0.000 0.996 217 D HN 0.409 nan 8.370 nan 0.000 0.497 218 L N -0.010 121.212 121.223 -0.003 0.000 2.333 218 L HA 0.453 4.777 4.340 -0.025 0.000 0.263 218 L C -0.514 176.350 176.870 -0.010 0.000 1.014 218 L CA -0.905 53.935 54.840 0.001 0.000 0.820 218 L CB 2.684 44.749 42.059 0.010 0.000 1.352 218 L HN -0.371 nan 8.230 nan 0.000 0.421 219 V N 2.342 122.251 119.914 -0.009 0.000 2.447 219 V HA 0.384 4.489 4.120 -0.025 0.000 0.292 219 V C -1.045 175.043 176.094 -0.010 0.000 1.021 219 V CA -0.452 61.836 62.300 -0.021 0.000 0.850 219 V CB 1.927 33.719 31.823 -0.051 0.000 1.005 219 V HN 0.539 nan 8.190 nan 0.000 0.426 220 L N 7.261 128.489 121.223 0.008 0.000 2.282 220 L HA 0.483 4.808 4.340 -0.025 0.000 0.287 220 L C -0.228 176.658 176.870 0.028 0.000 1.075 220 L CA 0.299 55.152 54.840 0.022 0.000 0.839 220 L CB 0.542 42.624 42.059 0.039 0.000 1.219 220 L HN 0.533 nan 8.230 nan 0.000 0.434 221 L N 4.597 125.791 121.223 -0.048 0.000 2.401 221 L HA 0.181 4.506 4.340 -0.025 0.000 0.283 221 L C -0.011 176.927 176.870 0.115 0.000 1.151 221 L CA -0.234 54.529 54.840 -0.128 0.000 0.942 221 L CB -0.028 41.593 42.059 -0.731 0.000 1.283 221 L HN 0.602 nan 8.230 nan 0.000 0.442 222 D N 3.574 124.146 120.400 0.286 0.000 2.317 222 D HA 0.026 4.651 4.640 -0.025 0.000 0.252 222 D C 0.767 177.257 176.300 0.315 0.000 1.174 222 D CA 0.041 54.182 54.000 0.235 0.000 0.866 222 D CB 0.464 41.352 40.800 0.147 0.000 1.127 222 D HN 0.358 nan 8.370 nan 0.000 0.467 223 N N 2.564 121.406 118.700 0.237 0.000 2.721 223 N HA -0.220 4.504 4.740 -0.025 0.000 0.249 223 N C -0.778 174.900 175.510 0.280 0.000 1.072 223 N CA 0.473 53.648 53.050 0.210 0.000 0.710 223 N CB -0.854 37.693 38.487 0.099 0.000 0.993 223 N HN 0.310 nan 8.380 nan 0.000 0.547 224 F N 0.976 120.996 119.950 0.115 0.000 2.390 224 F HA 0.296 4.808 4.527 -0.025 0.000 0.307 224 F C 1.541 177.402 175.800 0.101 0.000 1.227 224 F CA 0.139 58.185 58.000 0.077 0.000 1.179 224 F CB 0.510 39.533 39.000 0.037 0.000 1.280 224 F HN -0.249 nan 8.300 nan 0.000 0.548 225 K N 1.567 122.075 120.400 0.181 0.000 2.159 225 K HA 0.242 4.547 4.320 -0.025 0.000 0.266 225 K C -1.888 174.627 176.600 -0.142 0.000 0.975 225 K CA -1.549 54.743 56.287 0.008 0.000 0.865 225 K CB 1.500 33.994 32.500 -0.011 0.000 1.087 225 K HN 0.146 nan 8.250 nan 0.000 0.446 226 P HA -0.331 nan 4.420 nan 0.000 0.222 226 P C 0.843 177.992 177.300 -0.250 0.000 1.155 226 P CA 1.618 64.403 63.100 -0.526 0.000 0.890 226 P CB 0.180 31.607 31.700 -0.454 0.000 0.790 227 E N -0.894 119.255 120.200 -0.084 0.000 2.347 227 E HA -0.165 4.169 4.350 -0.025 0.000 0.196 227 E C 1.203 177.826 176.600 0.038 0.000 1.008 227 E CA 1.037 57.446 56.400 0.016 0.000 0.852 227 E CB -0.494 29.214 29.700 0.013 0.000 0.783 227 E HN 0.341 nan 8.360 nan 0.000 0.505 228 E N 0.596 120.828 120.200 0.054 0.000 2.251 228 E HA 0.024 4.359 4.350 -0.025 0.000 0.194 228 E C 2.108 178.833 176.600 0.207 0.000 0.964 228 E CA -0.001 56.510 56.400 0.184 0.000 0.868 228 E CB -0.245 29.611 29.700 0.259 0.000 0.828 228 E HN 0.171 nan 8.360 nan 0.000 0.481 229 L N 1.986 123.217 121.223 0.014 0.000 1.976 229 L HA -0.174 4.151 4.340 -0.025 0.000 0.209 229 L C 2.305 179.044 176.870 -0.218 0.000 1.071 229 L CA 1.899 56.587 54.840 -0.252 0.000 0.746 229 L CB -0.666 41.156 42.059 -0.395 0.000 0.890 229 L HN 0.111 nan 8.230 nan 0.000 0.432 230 H N -0.012 119.059 119.070 0.002 0.000 2.290 230 H HA -0.059 4.482 4.556 -0.025 0.000 0.298 230 H C -0.568 174.778 175.328 0.031 0.000 1.087 230 H CA 2.004 58.070 56.048 0.030 0.000 1.291 230 H CB -2.159 27.617 29.762 0.024 0.000 1.369 230 H HN 0.398 nan 8.280 nan 0.000 0.492 231 P HA -0.080 nan 4.420 nan 0.000 0.218 231 P C 1.335 178.669 177.300 0.058 0.000 1.149 231 P CA 1.539 64.690 63.100 0.084 0.000 0.817 231 P CB -0.049 31.700 31.700 0.082 0.000 0.785 232 T N 0.237 114.825 114.554 0.057 0.000 2.812 232 T HA 0.001 4.336 4.350 -0.025 0.000 0.264 232 T C 2.146 176.847 174.700 0.001 0.000 1.042 232 T CA 1.554 63.677 62.100 0.038 0.000 1.140 232 T CB -0.783 68.101 68.868 0.027 0.000 0.870 232 T HN 0.072 nan 8.240 nan 0.000 0.445 233 A N 1.405 124.218 122.820 -0.010 0.000 1.930 233 A HA -0.093 4.212 4.320 -0.025 0.000 0.217 233 A C 2.527 180.123 177.584 0.020 0.000 1.175 233 A CA 1.896 53.955 52.037 0.037 0.000 0.627 233 A CB -1.181 17.882 19.000 0.106 0.000 0.815 233 A HN 0.465 nan 8.150 nan 0.000 0.443 234 T N -0.415 114.105 114.554 -0.057 0.000 2.708 234 T HA -0.113 4.221 4.350 -0.025 0.000 0.266 234 T C 1.892 176.476 174.700 -0.194 0.000 1.037 234 T CA 1.538 63.437 62.100 -0.335 0.000 1.146 234 T CB -0.453 68.289 68.868 -0.211 0.000 0.865 234 T HN 0.136 nan 8.240 nan 0.000 0.435 235 V N 1.317 121.203 119.914 -0.046 0.000 2.261 235 V HA -0.143 3.962 4.120 -0.025 0.000 0.246 235 V C 2.501 178.656 176.094 0.103 0.000 1.047 235 V CA 1.432 63.748 62.300 0.026 0.000 1.015 235 V CB -0.695 31.175 31.823 0.077 0.000 0.642 235 V HN 0.295 nan 8.190 nan 0.000 0.446 236 L N -0.145 121.159 121.223 0.134 0.000 2.021 236 L HA -0.222 4.103 4.340 -0.025 0.000 0.215 236 L C 2.504 179.513 176.870 0.232 0.000 1.074 236 L CA 1.946 56.927 54.840 0.236 0.000 0.760 236 L CB -0.891 41.224 42.059 0.092 0.000 0.889 236 L HN 0.227 nan 8.230 nan 0.000 0.433 237 K N -0.882 119.582 120.400 0.106 0.000 2.097 237 K HA -0.025 4.280 4.320 -0.025 0.000 0.206 237 K C 2.106 178.742 176.600 0.059 0.000 1.049 237 K CA 1.340 57.692 56.287 0.108 0.000 0.933 237 K CB -0.591 32.012 32.500 0.171 0.000 0.717 237 K HN 0.369 nan 8.250 nan 0.000 0.442 238 A N 1.243 124.059 122.820 -0.006 0.000 1.872 238 A HA -0.160 4.145 4.320 -0.025 0.000 0.214 238 A C 1.999 179.534 177.584 -0.081 0.000 1.187 238 A CA 1.289 53.304 52.037 -0.038 0.000 0.614 238 A CB -0.302 18.661 19.000 -0.062 0.000 0.826 238 A HN 0.378 nan 8.150 nan 0.000 0.442 239 Q N -2.196 117.526 119.800 -0.129 0.000 2.402 239 Q HA 0.180 4.505 4.340 -0.025 0.000 0.206 239 Q C -0.655 174.856 176.000 -0.815 0.000 0.919 239 Q CA 0.339 55.857 55.803 -0.475 0.000 0.923 239 Q CB 0.375 28.750 28.738 -0.606 0.000 1.048 239 Q HN 0.677 nan 8.270 nan 0.000 0.515 240 F N 0.023 119.975 119.950 0.004 0.000 2.541 240 F HA 0.283 4.795 4.527 -0.025 0.000 0.368 240 F C -1.955 173.853 175.800 0.013 0.000 1.530 240 F CA -2.007 55.998 58.000 0.009 0.000 1.102 240 F CB 0.984 39.990 39.000 0.010 0.000 1.382 240 F HN -0.104 nan 8.300 nan 0.000 0.541 241 P HA -0.146 nan 4.420 nan 0.000 0.227 241 P C 1.011 178.361 177.300 0.083 0.000 1.145 241 P CA 1.181 64.334 63.100 0.089 0.000 0.769 241 P CB 0.345 32.072 31.700 0.045 0.000 0.769 242 S N -0.693 115.066 115.700 0.098 0.000 2.421 242 S HA 0.027 4.482 4.470 -0.025 0.000 0.224 242 S C 1.090 175.734 174.600 0.072 0.000 1.035 242 S CA -0.030 58.215 58.200 0.073 0.000 0.953 242 S CB -0.485 62.759 63.200 0.074 0.000 0.810 242 S HN -0.002 nan 8.310 nan 0.000 0.497 243 V N 2.753 122.729 119.914 0.103 0.000 2.673 243 V HA 0.334 4.439 4.120 -0.025 0.000 0.303 243 V C 0.472 176.598 176.094 0.053 0.000 1.046 243 V CA -0.482 61.858 62.300 0.067 0.000 1.126 243 V CB 0.180 32.038 31.823 0.057 0.000 0.934 243 V HN 0.436 nan 8.190 nan 0.000 0.487 244 A N 5.250 128.087 122.820 0.029 0.000 2.310 244 A HA 0.702 5.007 4.320 -0.025 0.000 0.299 244 A C -0.502 177.099 177.584 0.028 0.000 1.147 244 A CA -0.472 51.580 52.037 0.026 0.000 0.818 244 A CB 1.031 20.036 19.000 0.008 0.000 1.096 244 A HN 0.683 nan 8.150 nan 0.000 0.495 245 V N 2.744 122.685 119.914 0.045 0.000 2.334 245 V HA 0.365 4.470 4.120 -0.025 0.000 0.281 245 V C 0.058 176.192 176.094 0.066 0.000 1.016 245 V CA -0.352 61.974 62.300 0.042 0.000 0.832 245 V CB 0.917 32.776 31.823 0.060 0.000 0.999 245 V HN 0.999 nan 8.190 nan 0.000 0.439 246 E N 3.351 123.579 120.200 0.047 0.000 2.195 246 E HA 0.798 5.133 4.350 -0.025 0.000 0.271 246 E C -0.670 175.956 176.600 0.043 0.000 0.923 246 E CA -0.609 55.839 56.400 0.079 0.000 0.790 246 E CB 1.945 31.698 29.700 0.089 0.000 1.155 246 E HN 0.812 nan 8.360 nan 0.000 0.402 247 A N 2.725 125.583 122.820 0.063 0.000 2.386 247 A HA 0.718 5.023 4.320 -0.025 0.000 0.311 247 A C -1.020 176.568 177.584 0.007 0.000 1.068 247 A CA -0.500 51.549 52.037 0.019 0.000 0.743 247 A CB 2.016 21.030 19.000 0.024 0.000 1.258 247 A HN 0.432 nan 8.150 nan 0.000 0.429 248 S N 0.317 116.012 115.700 -0.008 0.000 2.552 248 S HA 0.735 5.190 4.470 -0.025 0.000 0.272 248 S C -0.658 173.917 174.600 -0.042 0.000 1.150 248 S CA 0.595 58.766 58.200 -0.048 0.000 0.849 248 S CB 1.353 64.556 63.200 0.004 0.000 1.113 248 S HN 2.785 nan 8.310 nan 0.000 0.458 249 G N 1.133 109.872 108.800 -0.102 0.000 3.393 249 G HA2 0.466 4.410 3.960 -0.025 0.000 0.676 249 G HA3 0.466 4.410 3.960 -0.025 0.000 0.676 249 G C 0.910 175.745 174.900 -0.108 0.000 1.224 249 G CA 0.560 45.627 45.100 -0.056 0.000 1.109 249 G HN 2.220 nan 8.290 nan 0.000 0.519 250 G N 0.390 109.136 108.800 -0.089 0.000 2.162 250 G HA2 -0.215 3.730 3.960 -0.025 0.000 0.260 250 G HA3 -0.215 3.730 3.960 -0.025 0.000 0.260 250 G C 0.653 175.440 174.900 -0.188 0.000 0.976 250 G CA 0.604 45.663 45.100 -0.068 0.000 0.655 250 G HN 1.561 nan 8.290 nan 0.000 0.533 251 I N 2.066 122.419 120.570 -0.363 0.000 2.496 251 I HA 0.452 4.607 4.170 -0.025 0.000 0.285 251 I C 1.025 177.027 176.117 -0.191 0.000 1.080 251 I CA 0.609 61.620 61.300 -0.482 0.000 1.404 251 I CB 1.122 38.780 38.000 -0.569 0.000 1.403 251 I HN 0.318 nan 8.210 nan 0.000 0.539 252 T N 2.954 117.445 114.554 -0.104 0.000 2.906 252 T HA 0.302 4.637 4.350 -0.025 0.000 0.295 252 T C 0.434 175.128 174.700 -0.010 0.000 1.075 252 T CA -0.870 61.210 62.100 -0.032 0.000 1.005 252 T CB 1.770 70.640 68.868 0.004 0.000 1.136 252 T HN 0.440 nan 8.240 nan 0.000 0.498 253 L N 0.944 122.167 121.223 -0.000 0.000 2.261 253 L HA 0.068 4.392 4.340 -0.025 0.000 0.216 253 L C 1.841 178.724 176.870 0.022 0.000 1.114 253 L CA 2.093 56.939 54.840 0.010 0.000 0.777 253 L CB -0.716 41.351 42.059 0.012 0.000 0.910 253 L HN 0.927 nan 8.230 nan 0.000 0.440 254 D N -0.540 119.877 120.400 0.028 0.000 2.162 254 D HA -0.144 4.480 4.640 -0.025 0.000 0.203 254 D C 1.479 177.813 176.300 0.056 0.000 0.967 254 D CA 1.200 55.222 54.000 0.036 0.000 0.840 254 D CB -0.036 40.784 40.800 0.033 0.000 0.972 254 D HN 0.651 nan 8.370 nan 0.000 0.482 255 N N -0.280 118.474 118.700 0.090 0.000 2.235 255 N HA 0.024 4.749 4.740 -0.025 0.000 0.209 255 N C 1.293 176.937 175.510 0.223 0.000 1.122 255 N CA -0.144 52.999 53.050 0.156 0.000 0.845 255 N CB -0.036 38.597 38.487 0.244 0.000 1.004 255 N HN 0.128 nan 8.380 nan 0.000 0.499 256 L N 0.898 122.188 121.223 0.113 0.000 2.012 256 L HA 0.099 4.424 4.340 -0.025 0.000 0.210 256 L C -0.916 175.978 176.870 0.040 0.000 1.073 256 L CA 1.969 56.849 54.840 0.067 0.000 0.748 256 L CB -1.229 40.828 42.059 -0.003 0.000 0.891 256 L HN 0.041 nan 8.230 nan 0.000 0.431 257 P HA -0.192 nan 4.420 nan 0.000 0.220 257 P C 1.258 178.544 177.300 -0.023 0.000 1.144 257 P CA 1.455 64.544 63.100 -0.018 0.000 0.800 257 P CB -0.062 31.640 31.700 0.003 0.000 0.772 258 Q N -2.519 117.293 119.800 0.021 0.000 2.269 258 Q HA 0.023 4.348 4.340 -0.025 0.000 0.201 258 Q C 1.244 177.202 176.000 -0.070 0.000 0.946 258 Q CA 0.920 56.702 55.803 -0.036 0.000 0.877 258 Q CB -0.231 28.436 28.738 -0.117 0.000 0.963 258 Q HN 0.327 nan 8.270 nan 0.000 0.472 259 F N -0.289 119.609 119.950 -0.087 0.000 2.797 259 F HA 0.057 4.569 4.527 -0.025 0.000 0.302 259 F C 0.867 176.509 175.800 -0.264 0.000 1.130 259 F CA -0.394 57.513 58.000 -0.154 0.000 1.387 259 F CB 0.328 39.223 39.000 -0.174 0.000 1.107 259 F HN -0.026 nan 8.300 nan 0.000 0.577 260 C N 0.945 120.106 119.300 -0.231 0.000 2.601 260 C HA 0.687 5.132 4.460 -0.025 0.000 0.409 260 C C 0.908 175.772 174.990 -0.210 0.000 1.293 260 C CA -0.226 58.354 59.018 -0.729 0.000 2.101 260 C CB -0.261 27.016 27.740 -0.772 0.000 2.639 260 C HN 0.580 nan 8.230 nan 0.000 0.592 261 G N 3.782 112.531 108.800 -0.084 0.000 2.702 261 G HA2 0.448 4.392 3.960 -0.025 0.000 0.296 261 G HA3 0.448 4.392 3.960 -0.025 0.000 0.296 261 G C -2.529 172.569 174.900 0.330 0.000 1.463 261 G CA -0.593 44.620 45.100 0.190 0.000 0.890 261 G HN 0.322 nan 8.290 nan 0.000 0.534 262 P HA -0.125 nan 4.420 nan 0.000 0.218 262 P C 0.745 177.853 177.300 -0.319 0.000 1.146 262 P CA 1.382 64.391 63.100 -0.152 0.000 0.820 262 P CB 0.100 31.573 31.700 -0.379 0.000 0.778 263 H N -2.627 116.560 119.070 0.195 0.000 2.542 263 H HA 0.201 4.742 4.556 -0.025 0.000 0.283 263 H C 0.359 175.793 175.328 0.177 0.000 1.059 263 H CA -0.339 55.800 56.048 0.153 0.000 1.162 263 H CB -0.015 29.817 29.762 0.116 0.000 1.539 263 H HN 0.053 nan 8.280 nan 0.000 0.543 264 I N 1.691 122.463 120.570 0.337 0.000 2.321 264 I HA 0.035 4.190 4.170 -0.025 0.000 0.291 264 I C 0.305 176.661 176.117 0.397 0.000 0.998 264 I CA -0.113 61.407 61.300 0.366 0.000 1.227 264 I CB 1.646 39.905 38.000 0.431 0.000 1.368 264 I HN 0.287 nan 8.210 nan 0.000 0.466 265 D N 4.765 125.296 120.400 0.219 0.000 2.162 265 D HA 0.054 4.679 4.640 -0.025 0.000 0.205 265 D C 0.421 176.761 176.300 0.067 0.000 0.964 265 D CA 1.355 55.392 54.000 0.062 0.000 0.847 265 D CB 0.861 41.663 40.800 0.002 0.000 0.988 265 D HN 0.223 nan 8.370 nan 0.000 0.480 266 V N 1.112 121.153 119.914 0.212 0.000 2.841 266 V HA 0.405 4.510 4.120 -0.025 0.000 0.310 266 V C -0.452 175.860 176.094 0.363 0.000 1.090 266 V CA -0.726 61.729 62.300 0.259 0.000 0.930 266 V CB 3.112 34.993 31.823 0.098 0.000 1.014 266 V HN -0.075 nan 8.190 nan 0.000 0.425 267 I N 2.421 123.242 120.570 0.419 0.000 2.439 267 I HA 0.345 4.500 4.170 -0.025 0.000 0.283 267 I C -0.198 176.019 176.117 0.167 0.000 1.023 267 I CA -0.085 61.350 61.300 0.226 0.000 1.100 267 I CB 1.980 40.038 38.000 0.096 0.000 1.238 267 I HN 0.573 nan 8.210 nan 0.000 0.445 268 S N 7.933 123.716 115.700 0.138 0.000 2.411 268 S HA 0.495 4.950 4.470 -0.025 0.000 0.294 268 S C -0.095 174.541 174.600 0.060 0.000 1.115 268 S CA -0.558 57.734 58.200 0.154 0.000 1.071 268 S CB 0.559 63.874 63.200 0.191 0.000 0.967 268 S HN 0.469 nan 8.310 nan 0.000 0.488 269 M N 2.835 122.466 119.600 0.051 0.000 2.113 269 M HA 0.301 4.766 4.480 -0.025 0.000 0.352 269 M C 1.509 177.821 176.300 0.020 0.000 1.170 269 M CA -0.527 54.772 55.300 -0.002 0.000 1.053 269 M CB 1.131 33.726 32.600 -0.008 0.000 1.601 269 M HN 0.786 nan 8.290 nan 0.000 0.459 270 G N 2.842 111.642 108.800 -0.000 0.000 2.394 270 G HA2 -0.132 3.813 3.960 -0.025 0.000 0.215 270 G HA3 -0.132 3.813 3.960 -0.025 0.000 0.215 270 G C 1.312 176.221 174.900 0.016 0.000 1.165 270 G CA 0.469 45.578 45.100 0.014 0.000 0.784 270 G HN 0.692 nan 8.290 nan 0.000 0.535 271 M N 0.305 119.906 119.600 0.002 0.000 2.195 271 M HA -0.040 4.425 4.480 -0.025 0.000 0.260 271 M C 2.359 178.671 176.300 0.020 0.000 1.066 271 M CA 0.980 56.284 55.300 0.006 0.000 1.089 271 M CB -0.445 32.153 32.600 -0.004 0.000 1.377 271 M HN 0.164 nan 8.290 nan 0.000 0.411 272 L N -0.333 120.907 121.223 0.028 0.000 2.357 272 L HA -0.228 4.097 4.340 -0.025 0.000 0.220 272 L C 2.204 179.104 176.870 0.050 0.000 1.123 272 L CA 1.662 56.526 54.840 0.040 0.000 0.782 272 L CB -1.185 40.904 42.059 0.051 0.000 0.910 272 L HN 0.549 nan 8.230 nan 0.000 0.442 273 T N -7.135 107.448 114.554 0.049 0.000 2.980 273 T HA 0.048 4.383 4.350 -0.025 0.000 0.252 273 T C 1.565 176.289 174.700 0.040 0.000 0.962 273 T CA -0.321 61.813 62.100 0.057 0.000 0.932 273 T CB 0.255 69.165 68.868 0.070 0.000 1.188 273 T HN 0.185 nan 8.240 nan 0.000 0.500 274 Q N 0.926 120.743 119.800 0.028 0.000 2.376 274 Q HA 0.491 4.816 4.340 -0.025 0.000 0.206 274 Q C 1.287 177.293 176.000 0.010 0.000 0.921 274 Q CA 0.704 56.517 55.803 0.015 0.000 0.911 274 Q CB 0.439 29.184 28.738 0.011 0.000 1.032 274 Q HN 0.611 nan 8.270 nan 0.000 0.510 275 A N 0.332 123.159 122.820 0.013 0.000 2.795 275 A HA 0.599 4.904 4.320 -0.025 0.000 0.282 275 A C -0.267 177.326 177.584 0.014 0.000 0.964 275 A CA -0.351 51.692 52.037 0.009 0.000 1.045 275 A CB 0.462 19.466 19.000 0.006 0.000 1.174 275 A HN 0.130 nan 8.150 nan 0.000 0.493 276 A N 1.399 124.232 122.820 0.020 0.000 2.412 276 A HA 0.667 4.972 4.320 -0.025 0.000 0.334 276 A C -2.613 174.987 177.584 0.026 0.000 1.419 276 A CA -1.310 50.743 52.037 0.027 0.000 0.930 276 A CB -0.318 18.707 19.000 0.041 0.000 1.149 276 A HN 0.271 nan 8.150 nan 0.000 0.515 277 P HA 0.204 nan 4.420 nan 0.000 0.262 277 P C 0.317 177.634 177.300 0.029 0.000 1.182 277 P CA 0.469 63.579 63.100 0.017 0.000 0.761 277 P CB 0.740 32.446 31.700 0.010 0.000 0.795 278 A N 3.979 126.818 122.820 0.032 0.000 2.366 278 A HA 0.315 4.620 4.320 -0.025 0.000 0.249 278 A C 0.098 177.713 177.584 0.052 0.000 1.084 278 A CA -0.350 51.723 52.037 0.061 0.000 0.794 278 A CB -0.077 18.957 19.000 0.058 0.000 1.034 278 A HN 0.522 nan 8.150 nan 0.000 0.491 279 L N 0.629 121.901 121.223 0.081 0.000 2.399 279 L HA 0.262 4.587 4.340 -0.025 0.000 0.266 279 L C -0.151 176.693 176.870 -0.045 0.000 1.114 279 L CA -0.534 54.284 54.840 -0.037 0.000 0.804 279 L CB 0.951 42.924 42.059 -0.144 0.000 1.146 279 L HN 0.748 nan 8.230 nan 0.000 0.451 280 D N 1.194 121.500 120.400 -0.157 0.000 2.313 280 D HA 0.406 5.031 4.640 -0.025 0.000 0.239 280 D C -1.280 174.938 176.300 -0.138 0.000 1.142 280 D CA 0.132 54.095 54.000 -0.062 0.000 0.847 280 D CB 0.383 41.162 40.800 -0.035 0.000 1.082 280 D HN 0.099 nan 8.370 nan 0.000 0.480 281 F N 1.809 121.838 119.950 0.131 0.000 2.540 281 F HA 0.388 4.901 4.527 -0.024 0.000 0.317 281 F C 0.359 176.276 175.800 0.195 0.000 1.104 281 F CA -0.876 57.230 58.000 0.177 0.000 0.913 281 F CB 1.978 41.092 39.000 0.190 0.000 1.170 281 F HN 0.229 nan 8.300 nan 0.000 0.450 282 S N 3.210 119.183 115.700 0.455 0.000 2.568 282 S HA 0.818 5.273 4.470 -0.025 0.000 0.302 282 S C -1.461 173.398 174.600 0.431 0.000 1.082 282 S CA -0.770 57.650 58.200 0.366 0.000 1.009 282 S CB 2.025 65.392 63.200 0.279 0.000 1.069 282 S HN 0.652 nan 8.310 nan 0.000 0.500 283 L N 1.964 123.392 121.223 0.341 0.000 2.342 283 L HA 0.617 4.942 4.340 -0.025 0.000 0.276 283 L C -1.104 175.938 176.870 0.288 0.000 0.997 283 L CA -0.218 54.810 54.840 0.313 0.000 0.838 283 L CB 1.065 43.280 42.059 0.260 0.000 1.224 283 L HN 0.811 nan 8.230 nan 0.000 0.416 284 K N 5.637 126.261 120.400 0.374 0.000 2.323 284 K HA 0.531 4.836 4.320 -0.025 0.000 0.259 284 K C -0.985 175.789 176.600 0.291 0.000 0.947 284 K CA -0.640 55.837 56.287 0.318 0.000 0.819 284 K CB 2.058 34.778 32.500 0.366 0.000 1.109 284 K HN 0.512 nan 8.250 nan 0.000 0.429 285 L N 3.645 124.959 121.223 0.150 0.000 2.439 285 L HA 0.186 4.511 4.340 -0.025 0.000 0.269 285 L C 0.463 177.412 176.870 0.131 0.000 1.179 285 L CA 0.061 54.911 54.840 0.017 0.000 0.828 285 L CB 0.107 42.144 42.059 -0.038 0.000 1.106 285 L HN 0.758 nan 8.230 nan 0.000 0.467 286 F N 0.065 120.065 119.950 0.084 0.000 2.772 286 F HA 0.793 5.331 4.527 0.018 0.000 0.316 286 F C 0.070 175.907 175.800 0.061 0.000 1.114 286 F CA -0.411 57.643 58.000 0.090 0.000 1.191 286 F CB 0.105 39.180 39.000 0.125 0.000 1.065 286 F HN 0.373 nan 8.300 nan 0.000 0.534 287 A N 0.014 122.792 122.820 -0.069 0.000 2.567 287 A HA 0.476 4.781 4.320 -0.025 0.000 0.301 287 A C -1.587 175.918 177.584 -0.130 0.000 0.940 287 A CA -1.033 50.987 52.037 -0.028 0.000 0.637 287 A CB 0.567 19.616 19.000 0.082 0.000 1.332 287 A HN 0.252 nan 8.150 nan 0.000 0.427 288 K N 0.034 120.397 120.400 -0.062 0.000 2.158 288 K HA 0.636 4.941 4.320 -0.025 0.000 0.243 288 K C 0.429 177.004 176.600 -0.042 0.000 1.079 288 K CA 0.057 56.304 56.287 -0.067 0.000 0.920 288 K CB 0.976 33.454 32.500 -0.037 0.000 1.400 288 K HN 1.097 nan 8.250 nan 0.000 0.561 289 E N 0.000 120.182 120.200 -0.030 0.000 2.725 289 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 289 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 289 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440