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_D 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 GLLVGGAAXX XXXXXXXVMV KDNHVVAAGG VEKAVRAARQ AXXXXXXVEV 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 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 D N 2.124 122.513 120.400 -0.018 0.000 2.332 2 D HA -0.093 4.547 4.640 0.001 0.000 0.209 2 D C 1.142 177.428 176.300 -0.024 0.000 0.988 2 D CA 2.333 56.322 54.000 -0.017 0.000 0.912 2 D CB 0.149 40.942 40.800 -0.013 0.000 0.899 2 D HN 0.641 nan 8.370 nan 0.000 0.477 3 A N -1.525 121.274 122.820 -0.034 0.000 3.021 3 A HA -0.307 4.013 4.320 0.001 0.000 0.257 3 A C 1.252 178.807 177.584 -0.048 0.000 1.277 3 A CA 1.821 53.831 52.037 -0.045 0.000 1.012 3 A CB -1.911 17.067 19.000 -0.036 0.000 1.147 3 A HN 0.562 nan 8.150 nan 0.000 0.861 4 E N -3.627 116.549 120.200 -0.041 0.000 2.586 4 E HA 0.124 4.474 4.350 0.001 0.000 0.225 4 E C 1.531 178.110 176.600 -0.035 0.000 1.064 4 E CA 0.254 56.626 56.400 -0.046 0.000 1.695 4 E CB -0.478 29.201 29.700 -0.036 0.000 2.917 4 E HN 0.723 nan 8.360 nan 0.000 1.096 5 G N 1.877 110.665 108.800 -0.020 0.000 3.026 5 G HA2 -0.015 3.946 3.960 0.001 0.000 0.208 5 G HA3 -0.015 3.946 3.960 0.001 0.000 0.208 5 G C 1.145 176.048 174.900 0.004 0.000 1.169 5 G CA 0.037 45.130 45.100 -0.011 0.000 0.788 5 G HN -0.007 nan 8.290 nan 0.000 0.533 6 L N 0.760 121.994 121.223 0.019 0.000 2.549 6 L HA 0.063 4.404 4.340 0.001 0.000 0.229 6 L C 2.734 179.691 176.870 0.145 0.000 1.158 6 L CA 1.014 55.897 54.840 0.071 0.000 0.842 6 L CB -1.192 40.894 42.059 0.045 0.000 0.952 6 L HN 0.330 nan 8.230 nan 0.000 0.452 7 A N -0.589 122.272 122.820 0.068 0.000 2.248 7 A HA -0.036 4.285 4.320 0.001 0.000 0.210 7 A C 1.874 179.409 177.584 -0.083 0.000 1.174 7 A CA 0.617 52.641 52.037 -0.021 0.000 0.750 7 A CB -0.430 18.534 19.000 -0.060 0.000 0.780 7 A HN 0.419 nan 8.150 nan 0.000 0.478 8 L N -0.576 120.627 121.223 -0.033 0.000 2.791 8 L HA 0.249 4.590 4.340 0.001 0.000 0.239 8 L C 0.812 177.658 176.870 -0.040 0.000 1.203 8 L CA -0.043 54.770 54.840 -0.046 0.000 1.002 8 L CB 0.153 42.198 42.059 -0.024 0.000 1.295 8 L HN 0.361 nan 8.230 nan 0.000 0.504 9 L N 0.058 121.259 121.223 -0.037 0.000 2.640 9 L HA 0.241 4.582 4.340 0.001 0.000 0.230 9 L C 0.166 176.992 176.870 -0.073 0.000 1.123 9 L CA 0.169 55.002 54.840 -0.012 0.000 0.900 9 L CB 0.313 42.423 42.059 0.084 0.000 1.146 9 L HN 0.217 nan 8.230 nan 0.000 0.484 10 L N 2.402 123.526 121.223 -0.166 0.000 2.287 10 L HA 0.415 4.756 4.340 0.001 0.000 0.287 10 L C -2.045 174.737 176.870 -0.147 0.000 1.022 10 L CA -1.797 52.918 54.840 -0.209 0.000 0.814 10 L CB 1.462 43.267 42.059 -0.424 0.000 1.217 10 L HN -0.146 nan 8.230 nan 0.000 0.420 11 P HA 0.123 nan 4.420 nan 0.000 0.271 11 P C -2.214 175.031 177.300 -0.092 0.000 1.226 11 P CA -1.188 61.866 63.100 -0.077 0.000 0.765 11 P CB 0.815 32.483 31.700 -0.055 0.000 0.835 12 P HA -0.159 nan 4.420 nan 0.000 0.214 12 P C 1.502 178.756 177.300 -0.075 0.000 1.163 12 P CA 1.053 64.104 63.100 -0.081 0.000 0.883 12 P CB -0.023 31.640 31.700 -0.063 0.000 0.788 13 V N 0.564 120.441 119.914 -0.063 0.000 2.332 13 V HA -0.214 3.907 4.120 0.001 0.000 0.248 13 V C 2.701 178.752 176.094 -0.072 0.000 1.055 13 V CA 2.730 64.994 62.300 -0.061 0.000 1.038 13 V CB -1.980 29.814 31.823 -0.048 0.000 0.651 13 V HN 0.210 nan 8.190 nan 0.000 0.450 14 T N 0.289 114.801 114.554 -0.070 0.000 2.746 14 T HA -0.123 4.228 4.350 0.001 0.000 0.267 14 T C 1.961 176.599 174.700 -0.102 0.000 1.039 14 T CA 1.122 63.176 62.100 -0.076 0.000 1.142 14 T CB -0.270 68.564 68.868 -0.057 0.000 0.866 14 T HN 0.156 nan 8.240 nan 0.000 0.444 15 L N 1.291 122.453 121.223 -0.101 0.000 1.989 15 L HA -0.086 4.255 4.340 0.001 0.000 0.211 15 L C 2.888 179.671 176.870 -0.145 0.000 1.071 15 L CA 2.247 57.020 54.840 -0.111 0.000 0.749 15 L CB -1.498 40.482 42.059 -0.132 0.000 0.890 15 L HN 0.295 nan 8.230 nan 0.000 0.431 16 A N -0.406 122.343 122.820 -0.119 0.000 1.908 16 A HA -0.201 4.120 4.320 0.001 0.000 0.218 16 A C 2.434 179.928 177.584 -0.150 0.000 1.181 16 A CA 2.040 54.008 52.037 -0.116 0.000 0.627 16 A CB -0.759 18.190 19.000 -0.084 0.000 0.818 16 A HN 0.533 nan 8.150 nan 0.000 0.445 17 A N -0.892 121.841 122.820 -0.146 0.000 1.969 17 A HA 0.035 4.356 4.320 0.001 0.000 0.218 17 A C 2.110 179.546 177.584 -0.247 0.000 1.169 17 A CA 1.656 53.600 52.037 -0.155 0.000 0.635 17 A CB -0.506 18.424 19.000 -0.117 0.000 0.810 17 A HN 0.624 nan 8.150 nan 0.000 0.445 18 L N -0.267 120.756 121.223 -0.333 0.000 2.005 18 L HA -0.069 4.271 4.340 0.001 0.000 0.207 18 L C 2.411 178.694 176.870 -0.978 0.000 1.072 18 L CA 1.811 56.281 54.840 -0.617 0.000 0.744 18 L CB -0.658 41.049 42.059 -0.586 0.000 0.895 18 L HN 0.137 nan 8.230 nan 0.000 0.433 19 V N 0.143 119.646 119.914 -0.684 0.000 2.287 19 V HA -0.336 3.785 4.120 0.001 0.000 0.248 19 V C 2.352 178.305 176.094 -0.235 0.000 1.053 19 V CA 2.145 64.192 62.300 -0.423 0.000 1.027 19 V CB -0.755 30.978 31.823 -0.151 0.000 0.646 19 V HN 0.504 nan 8.190 nan 0.000 0.447 20 D N -0.524 119.754 120.400 -0.204 0.000 2.123 20 D HA -0.173 4.468 4.640 0.001 0.000 0.196 20 D C 2.403 178.640 176.300 -0.104 0.000 0.992 20 D CA 1.833 55.761 54.000 -0.120 0.000 0.833 20 D CB -0.190 40.546 40.800 -0.106 0.000 0.954 20 D HN 0.437 nan 8.370 nan 0.000 0.455 21 S N -0.289 115.299 115.700 -0.186 0.000 2.359 21 S HA -0.163 4.308 4.470 0.001 0.000 0.224 21 S C 1.836 176.453 174.600 0.028 0.000 1.035 21 S CA 1.056 59.183 58.200 -0.122 0.000 1.018 21 S CB -0.261 62.814 63.200 -0.209 0.000 0.876 21 S HN 0.304 nan 8.310 nan 0.000 0.448 22 W N 1.445 122.735 121.300 -0.017 0.000 2.355 22 W HA 0.073 4.733 4.660 -0.001 0.000 0.309 22 W C 2.252 178.742 176.519 -0.049 0.000 1.206 22 W CA 0.128 57.456 57.345 -0.028 0.000 1.284 22 W CB -1.503 27.942 29.460 -0.024 0.000 1.145 22 W HN 0.336 nan 8.180 nan 0.000 0.502 23 L N 0.245 121.571 121.223 0.172 0.000 2.079 23 L HA -0.208 4.132 4.340 0.001 0.000 0.210 23 L C 2.550 179.439 176.870 0.030 0.000 1.081 23 L CA 1.485 56.359 54.840 0.056 0.000 0.752 23 L CB -0.699 41.358 42.059 -0.002 0.000 0.896 23 L HN -0.039 nan 8.230 nan 0.000 0.433 24 R N -0.356 120.161 120.500 0.028 0.000 2.236 24 R HA -0.133 4.208 4.340 0.001 0.000 0.208 24 R C 1.866 178.181 176.300 0.026 0.000 1.036 24 R CA 0.739 56.847 56.100 0.014 0.000 1.001 24 R CB -0.154 30.147 30.300 0.001 0.000 0.896 24 R HN 0.482 nan 8.270 nan 0.000 0.464 25 E N 1.246 121.478 120.200 0.053 0.000 2.230 25 E HA -0.138 4.212 4.350 0.001 0.000 0.192 25 E C 0.965 177.583 176.600 0.029 0.000 0.987 25 E CA 0.752 57.181 56.400 0.050 0.000 0.841 25 E CB 0.224 29.975 29.700 0.085 0.000 0.783 25 E HN 0.184 nan 8.360 nan 0.000 0.481 26 D N -0.233 120.183 120.400 0.028 0.000 2.092 26 D HA -0.093 4.548 4.640 0.001 0.000 0.203 26 D C -0.154 176.150 176.300 0.006 0.000 0.978 26 D CA 0.907 54.911 54.000 0.007 0.000 0.861 26 D CB 0.175 40.974 40.800 -0.002 0.000 1.005 26 D HN 0.111 nan 8.370 nan 0.000 0.450 27 C N 1.562 120.863 119.300 0.002 0.000 2.301 27 C HA 0.511 4.971 4.460 0.001 0.000 0.313 27 C C -1.459 173.528 174.990 -0.004 0.000 1.121 27 C CA -1.215 57.804 59.018 0.001 0.000 1.507 27 C CB 0.483 28.220 27.740 -0.004 0.000 1.975 27 C HN 0.392 nan 8.230 nan 0.000 0.425 28 P HA 0.185 nan 4.420 nan 0.000 0.232 28 P C 0.838 178.131 177.300 -0.011 0.000 1.170 28 P CA 0.723 63.821 63.100 -0.003 0.000 0.824 28 P CB 0.465 32.167 31.700 0.004 0.000 0.896 29 G N 0.624 109.418 108.800 -0.010 0.000 2.773 29 G HA2 0.475 4.435 3.960 0.001 0.000 0.186 29 G HA3 0.475 4.435 3.960 0.001 0.000 0.186 29 G C -0.434 174.424 174.900 -0.071 0.000 1.411 29 G CA -0.704 44.382 45.100 -0.024 0.000 1.054 29 G HN 0.049 nan 8.290 nan 0.000 0.579 30 L N 0.653 121.793 121.223 -0.138 0.000 2.380 30 L HA 0.201 4.542 4.340 0.001 0.000 0.273 30 L C 0.042 176.710 176.870 -0.337 0.000 1.138 30 L CA -0.454 54.193 54.840 -0.321 0.000 0.832 30 L CB 0.927 42.622 42.059 -0.607 0.000 1.124 30 L HN 0.458 nan 8.230 nan 0.000 0.454 31 N N 1.555 120.099 118.700 -0.260 0.000 3.105 31 N HA 0.126 4.867 4.740 0.001 0.000 0.256 31 N C 0.469 175.924 175.510 -0.092 0.000 1.174 31 N CA -0.216 52.770 53.050 -0.107 0.000 1.030 31 N CB 0.171 38.641 38.487 -0.027 0.000 1.305 31 N HN 0.370 nan 8.380 nan 0.000 0.509 32 Y N 1.350 121.663 120.300 0.022 0.000 2.207 32 Y HA -0.141 4.408 4.550 -0.000 0.000 0.287 32 Y C 2.313 178.226 175.900 0.022 0.000 1.156 32 Y CA 1.271 59.381 58.100 0.018 0.000 1.182 32 Y CB -0.337 38.130 38.460 0.012 0.000 0.979 32 Y HN 0.586 nan 8.280 nan 0.000 0.521 33 A N 0.396 123.330 122.820 0.190 0.000 2.084 33 A HA -0.197 4.123 4.320 0.001 0.000 0.221 33 A C 2.398 180.041 177.584 0.099 0.000 1.161 33 A CA 1.672 53.782 52.037 0.122 0.000 0.653 33 A CB -1.069 17.991 19.000 0.099 0.000 0.802 33 A HN 0.453 nan 8.150 nan 0.000 0.457 34 A N -0.509 122.370 122.820 0.097 0.000 2.014 34 A HA 0.066 4.387 4.320 0.001 0.000 0.218 34 A C 2.057 179.665 177.584 0.041 0.000 1.163 34 A CA 1.167 53.264 52.037 0.101 0.000 0.652 34 A CB -0.442 18.632 19.000 0.122 0.000 0.808 34 A HN 0.481 nan 8.150 nan 0.000 0.449 35 L N -0.500 120.752 121.223 0.049 0.000 2.131 35 L HA -0.143 4.198 4.340 0.001 0.000 0.210 35 L C 2.237 179.127 176.870 0.033 0.000 1.092 35 L CA 0.893 55.754 54.840 0.035 0.000 0.759 35 L CB -0.261 41.843 42.059 0.075 0.000 0.903 35 L HN 0.256 nan 8.230 nan 0.000 0.435 36 V N -1.047 118.897 119.914 0.050 0.000 3.041 36 V HA -0.128 3.993 4.120 0.001 0.000 0.260 36 V C 2.144 178.260 176.094 0.036 0.000 1.105 36 V CA 1.626 63.952 62.300 0.042 0.000 1.125 36 V CB 0.041 31.894 31.823 0.050 0.000 0.730 36 V HN 0.613 nan 8.190 nan 0.000 0.479 37 S N -1.467 114.257 115.700 0.040 0.000 2.554 37 S HA 0.447 4.918 4.470 0.001 0.000 0.227 37 S C 1.130 175.743 174.600 0.021 0.000 1.050 37 S CA 0.501 58.726 58.200 0.042 0.000 0.927 37 S CB 0.797 64.039 63.200 0.071 0.000 0.859 37 S HN 1.090 nan 8.310 nan 0.000 0.494 38 G N 1.245 110.033 108.800 -0.019 0.000 2.888 38 G HA2 0.132 4.092 3.960 0.001 0.000 0.441 38 G HA3 0.132 4.092 3.960 0.001 0.000 0.441 38 G C 0.407 175.243 174.900 -0.106 0.000 1.461 38 G CA -0.366 44.684 45.100 -0.083 0.000 0.897 38 G HN 1.403 nan 8.290 nan 0.000 0.547 39 A N 0.613 123.323 122.820 -0.182 0.000 2.411 39 A HA 0.663 4.984 4.320 0.001 0.000 0.251 39 A C 1.611 179.218 177.584 0.039 0.000 1.317 39 A CA 1.321 53.308 52.037 -0.085 0.000 0.904 39 A CB -0.554 18.320 19.000 -0.208 0.000 0.993 39 A HN 2.354 nan 8.150 nan 0.000 0.504 40 G N 0.922 109.733 108.800 0.018 0.000 2.414 40 G HA2 0.374 4.335 3.960 0.001 0.000 0.236 40 G HA3 0.374 4.335 3.960 0.001 0.000 0.236 40 G C -2.699 172.214 174.900 0.022 0.000 1.293 40 G CA -0.607 44.503 45.100 0.016 0.000 0.869 40 G HN 0.203 nan 8.290 nan 0.000 0.556 41 P HA 0.209 nan 4.420 nan 0.000 0.268 41 P C -0.172 177.111 177.300 -0.029 0.000 1.208 41 P CA 0.159 63.254 63.100 -0.007 0.000 0.777 41 P CB 1.068 32.764 31.700 -0.007 0.000 0.875 42 S N 0.797 116.456 115.700 -0.067 0.000 2.643 42 S HA 0.600 5.070 4.470 0.001 0.000 0.270 42 S C -1.377 173.096 174.600 -0.210 0.000 1.166 42 S CA -0.779 57.348 58.200 -0.121 0.000 0.815 42 S CB 1.543 64.676 63.200 -0.113 0.000 1.139 42 S HN 0.316 nan 8.310 nan 0.000 0.472 43 Q N -0.128 119.452 119.800 -0.367 0.000 2.416 43 Q HA 0.873 5.214 4.340 0.001 0.000 0.281 43 Q C -1.230 174.258 176.000 -0.853 0.000 1.067 43 Q CA -0.651 54.794 55.803 -0.597 0.000 0.809 43 Q CB 2.180 30.484 28.738 -0.724 0.000 1.418 43 Q HN 0.917 nan 8.270 nan 0.000 0.411 44 A N 0.486 122.876 122.820 -0.717 0.000 2.539 44 A HA 0.961 5.282 4.320 0.001 0.000 0.296 44 A C -1.536 175.901 177.584 -0.246 0.000 1.073 44 A CA -0.426 51.322 52.037 -0.482 0.000 0.700 44 A CB 1.604 20.440 19.000 -0.274 0.000 1.296 44 A HN 0.741 nan 8.150 nan 0.000 0.405 45 A N 0.540 123.360 122.820 -0.001 0.000 2.337 45 A HA 0.682 5.003 4.320 0.001 0.000 0.329 45 A C -1.026 176.378 177.584 -0.300 0.000 1.146 45 A CA -0.479 51.507 52.037 -0.085 0.000 0.800 45 A CB 0.942 19.884 19.000 -0.096 0.000 1.220 45 A HN 1.589 nan 8.150 nan 0.000 0.472 46 L N 2.451 123.451 121.223 -0.371 0.000 2.259 46 L HA 0.565 4.906 4.340 0.001 0.000 0.288 46 L C -1.259 175.499 176.870 -0.187 0.000 1.051 46 L CA -0.261 54.459 54.840 -0.199 0.000 0.824 46 L CB -0.232 41.687 42.059 -0.233 0.000 1.206 46 L HN 0.663 nan 8.230 nan 0.000 0.429 47 W N 4.559 125.997 121.300 0.230 0.000 2.390 47 W HA 0.668 5.328 4.660 0.000 0.000 0.312 47 W C 0.065 176.730 176.519 0.244 0.000 1.123 47 W CA -1.000 56.470 57.345 0.208 0.000 1.202 47 W CB 1.621 31.171 29.460 0.149 0.000 1.251 47 W HN 0.655 nan 8.180 nan 0.000 0.511 48 A N 3.690 126.755 122.820 0.409 0.000 2.582 48 A HA 0.303 4.624 4.320 0.001 0.000 0.336 48 A C 0.438 178.005 177.584 -0.027 0.000 1.445 48 A CA -0.665 51.400 52.037 0.046 0.000 0.997 48 A CB 0.037 19.075 19.000 0.063 0.000 1.148 48 A HN 0.795 nan 8.150 nan 0.000 0.514 49 K N 0.964 121.319 120.400 -0.075 0.000 2.546 49 K HA 0.161 4.482 4.320 0.001 0.000 0.198 49 K C -0.110 176.424 176.600 -0.109 0.000 1.028 49 K CA 0.289 56.545 56.287 -0.053 0.000 1.150 49 K CB 0.047 32.539 32.500 -0.013 0.000 0.876 49 K HN 0.509 nan 8.250 nan 0.000 0.508 50 S N 0.741 116.329 115.700 -0.186 0.000 2.627 50 S HA 0.449 4.919 4.470 0.001 0.000 0.283 50 S C -2.736 171.793 174.600 -0.117 0.000 1.127 50 S CA -1.294 56.814 58.200 -0.153 0.000 0.863 50 S CB 2.242 65.327 63.200 -0.192 0.000 1.121 50 S HN 0.005 nan 8.310 nan 0.000 0.479 51 P HA 0.700 nan 4.420 nan 0.000 0.282 51 P C -0.035 177.244 177.300 -0.036 0.000 1.259 51 P CA -0.047 63.030 63.100 -0.039 0.000 0.826 51 P CB 1.433 33.119 31.700 -0.024 0.000 1.064 52 G N -0.283 108.509 108.800 -0.014 0.000 2.320 52 G HA2 0.165 4.125 3.960 0.001 0.000 0.274 52 G HA3 0.165 4.125 3.960 0.001 0.000 0.274 52 G C -1.777 173.132 174.900 0.016 0.000 1.324 52 G CA -0.602 44.497 45.100 -0.001 0.000 0.957 52 G HN 0.417 nan 8.290 nan 0.000 0.481 53 V N 0.621 120.551 119.914 0.026 0.000 2.547 53 V HA 0.655 4.775 4.120 0.001 0.000 0.299 53 V C 0.207 176.340 176.094 0.065 0.000 1.040 53 V CA -0.669 61.648 62.300 0.028 0.000 0.913 53 V CB 1.472 33.298 31.823 0.005 0.000 0.992 53 V HN 0.887 nan 8.190 nan 0.000 0.449 54 L N 4.520 125.780 121.223 0.061 0.000 2.349 54 L HA 0.775 5.115 4.340 0.001 0.000 0.275 54 L C 0.115 176.996 176.870 0.019 0.000 1.115 54 L CA 0.475 55.370 54.840 0.092 0.000 0.820 54 L CB 0.731 42.819 42.059 0.048 0.000 1.135 54 L HN 0.874 nan 8.230 nan 0.000 0.445 55 A N 3.188 126.038 122.820 0.049 0.000 2.566 55 A HA 0.650 4.971 4.320 0.001 0.000 0.297 55 A C 0.118 177.795 177.584 0.154 0.000 1.059 55 A CA -0.022 52.041 52.037 0.044 0.000 0.691 55 A CB 1.111 20.119 19.000 0.013 0.000 1.282 55 A HN 1.766 nan 8.150 nan 0.000 0.401 56 G N 1.018 110.005 108.800 0.311 0.000 2.288 56 G HA2 -0.165 3.795 3.960 0.001 0.000 0.205 56 G HA3 -0.165 3.795 3.960 0.001 0.000 0.205 56 G C 0.404 175.465 174.900 0.268 0.000 1.071 56 G CA 0.481 45.873 45.100 0.485 0.000 0.788 56 G HN 0.861 nan 8.290 nan 0.000 0.491 57 Q N -0.300 119.494 119.800 -0.010 0.000 2.079 57 Q HA -0.047 4.293 4.340 0.001 0.000 0.200 57 Q C 0.004 176.120 176.000 0.194 0.000 0.974 57 Q CA 1.513 57.256 55.803 -0.100 0.000 0.840 57 Q CB -0.415 27.794 28.738 -0.882 0.000 0.898 57 Q HN 0.540 nan 8.270 nan 0.000 0.430 58 P HA -0.189 nan 4.420 nan 0.000 0.216 58 P C 0.907 178.130 177.300 -0.128 0.000 1.153 58 P CA 1.406 64.396 63.100 -0.184 0.000 0.858 58 P CB -0.214 31.177 31.700 -0.515 0.000 0.789 59 F N -2.038 117.963 119.950 0.084 0.000 2.234 59 F HA -0.060 4.468 4.527 0.001 0.000 0.299 59 F C 2.446 178.385 175.800 0.231 0.000 1.087 59 F CA 0.572 58.666 58.000 0.156 0.000 1.340 59 F CB -0.971 38.160 39.000 0.218 0.000 1.031 59 F HN -0.187 nan 8.300 nan 0.000 0.500 60 F N 1.475 121.629 119.950 0.339 0.000 2.084 60 F HA -0.181 4.347 4.527 0.001 0.000 0.296 60 F C 1.905 177.880 175.800 0.292 0.000 1.111 60 F CA 1.810 60.007 58.000 0.328 0.000 1.224 60 F CB -0.540 38.752 39.000 0.485 0.000 0.991 60 F HN -0.134 nan 8.300 nan 0.000 0.471 61 D N 0.304 120.981 120.400 0.463 0.000 2.078 61 D HA -0.188 4.453 4.640 0.001 0.000 0.193 61 D C 2.370 178.749 176.300 0.131 0.000 0.990 61 D CA 1.693 55.869 54.000 0.293 0.000 0.827 61 D CB -0.776 40.194 40.800 0.284 0.000 0.975 61 D HN 0.315 nan 8.370 nan 0.000 0.451 62 A N 0.572 123.449 122.820 0.093 0.000 1.940 62 A HA -0.259 4.061 4.320 0.001 0.000 0.221 62 A C 2.280 179.858 177.584 -0.009 0.000 1.190 62 A CA 1.456 53.509 52.037 0.028 0.000 0.647 62 A CB -1.000 18.009 19.000 0.014 0.000 0.821 62 A HN 0.253 nan 8.150 nan 0.000 0.457 63 I N -2.247 118.300 120.570 -0.037 0.000 2.142 63 I HA -0.249 3.921 4.170 0.001 0.000 0.240 63 I C 2.295 178.240 176.117 -0.287 0.000 1.078 63 I CA 1.651 62.841 61.300 -0.183 0.000 1.343 63 I CB -0.387 37.418 38.000 -0.325 0.000 1.046 63 I HN 0.357 nan 8.210 nan 0.000 0.405 64 F N 0.601 120.445 119.950 -0.176 0.000 2.407 64 F HA -0.158 4.370 4.527 0.002 0.000 0.299 64 F C 2.577 178.310 175.800 -0.112 0.000 1.097 64 F CA 1.122 59.017 58.000 -0.176 0.000 1.422 64 F CB -0.423 38.436 39.000 -0.236 0.000 1.067 64 F HN 0.034 nan 8.300 nan 0.000 0.539 65 T N -1.027 113.572 114.554 0.075 0.000 2.777 65 T HA -0.171 4.179 4.350 0.001 0.000 0.266 65 T C 1.877 176.579 174.700 0.002 0.000 1.040 65 T CA 0.887 63.008 62.100 0.036 0.000 1.141 65 T CB -0.216 68.666 68.868 0.023 0.000 0.868 65 T HN 0.143 nan 8.240 nan 0.000 0.444 66 Q N 0.603 120.388 119.800 -0.025 0.000 2.368 66 Q HA 0.041 4.381 4.340 0.001 0.000 0.210 66 Q C 1.630 177.605 176.000 -0.042 0.000 0.982 66 Q CA 0.913 56.691 55.803 -0.042 0.000 0.884 66 Q CB -0.320 28.379 28.738 -0.065 0.000 0.933 66 Q HN 0.503 nan 8.270 nan 0.000 0.460 67 L N 0.155 121.360 121.223 -0.029 0.000 2.808 67 L HA 0.161 4.502 4.340 0.001 0.000 0.246 67 L C -0.317 176.546 176.870 -0.013 0.000 1.153 67 L CA -0.195 54.626 54.840 -0.031 0.000 0.956 67 L CB 0.214 42.251 42.059 -0.037 0.000 1.270 67 L HN 0.050 nan 8.230 nan 0.000 0.528 68 N N -0.159 118.541 118.700 0.001 0.000 2.806 68 N HA -0.155 4.585 4.740 0.001 0.000 0.248 68 N C -1.015 174.491 175.510 -0.006 0.000 1.081 68 N CA 0.546 53.594 53.050 -0.004 0.000 0.680 68 N CB -1.729 36.752 38.487 -0.011 0.000 0.941 68 N HN 0.239 nan 8.380 nan 0.000 0.554 69 C N 0.909 120.217 119.300 0.013 0.000 2.551 69 C HA 0.374 4.835 4.460 0.001 0.000 0.332 69 C C 0.393 175.352 174.990 -0.053 0.000 1.139 69 C CA -0.947 58.049 59.018 -0.036 0.000 1.328 69 C CB 1.859 29.580 27.740 -0.031 0.000 1.903 69 C HN 0.285 nan 8.230 nan 0.000 0.459 70 Q N 1.050 120.791 119.800 -0.098 0.000 2.249 70 Q HA 0.837 5.178 4.340 0.001 0.000 0.226 70 Q C -0.475 175.416 176.000 -0.183 0.000 0.983 70 Q CA -0.527 55.219 55.803 -0.095 0.000 0.930 70 Q CB 0.640 29.334 28.738 -0.074 0.000 1.193 70 Q HN 0.540 nan 8.270 nan 0.000 0.508 71 V N -0.037 119.767 119.914 -0.184 0.000 2.888 71 V HA 0.589 4.710 4.120 0.001 0.000 0.309 71 V C -1.086 174.782 176.094 -0.377 0.000 1.114 71 V CA -0.802 61.295 62.300 -0.339 0.000 0.940 71 V CB 2.636 34.253 31.823 -0.343 0.000 1.021 71 V HN 0.732 nan 8.190 nan 0.000 0.426 72 S N 2.457 117.838 115.700 -0.531 0.000 2.552 72 S HA 0.551 5.021 4.470 0.001 0.000 0.314 72 S C -1.265 172.848 174.600 -0.810 0.000 1.099 72 S CA -0.529 57.391 58.200 -0.465 0.000 1.070 72 S CB 0.901 63.943 63.200 -0.263 0.000 0.998 72 S HN 0.606 nan 8.310 nan 0.000 0.474 73 W N 2.689 123.778 121.300 -0.353 0.000 2.351 73 W HA 0.442 5.102 4.660 0.000 0.000 0.311 73 W C -0.175 176.221 176.519 -0.205 0.000 1.168 73 W CA -0.798 56.332 57.345 -0.358 0.000 1.200 73 W CB 0.437 29.804 29.460 -0.155 0.000 1.221 73 W HN 0.626 nan 8.180 nan 0.000 0.519 74 F N 3.584 123.666 119.950 0.221 0.000 2.684 74 F HA 0.445 4.973 4.527 0.001 0.000 0.298 74 F C -0.052 175.820 175.800 0.120 0.000 1.120 74 F CA -0.712 57.359 58.000 0.118 0.000 1.332 74 F CB -0.530 38.497 39.000 0.044 0.000 0.986 74 F HN -0.001 nan 8.300 nan 0.000 0.524 75 L N 1.320 122.712 121.223 0.281 0.000 2.592 75 L HA 0.359 4.699 4.340 0.001 0.000 0.258 75 L C -2.578 174.323 176.870 0.051 0.000 0.926 75 L CA -1.852 53.081 54.840 0.156 0.000 0.885 75 L CB 3.120 45.267 42.059 0.146 0.000 1.380 75 L HN -0.253 nan 8.230 nan 0.000 0.415 76 P HA 0.065 nan 4.420 nan 0.000 0.272 76 P C -0.795 176.429 177.300 -0.127 0.000 1.230 76 P CA -0.304 62.764 63.100 -0.053 0.000 0.788 76 P CB 0.973 32.661 31.700 -0.020 0.000 0.949 77 E N 0.877 120.964 120.200 -0.189 0.000 2.415 77 E HA 0.291 4.642 4.350 0.001 0.000 0.263 77 E C 1.204 177.731 176.600 -0.122 0.000 0.995 77 E CA 1.118 57.392 56.400 -0.211 0.000 0.915 77 E CB -0.831 28.755 29.700 -0.189 0.000 0.951 77 E HN 0.774 nan 8.360 nan 0.000 0.449 78 G N 3.352 112.088 108.800 -0.106 0.000 2.143 78 G HA2 -0.290 3.671 3.960 0.001 0.000 0.248 78 G HA3 -0.290 3.671 3.960 0.001 0.000 0.248 78 G C 0.178 175.052 174.900 -0.042 0.000 0.991 78 G CA 0.505 45.562 45.100 -0.073 0.000 0.689 78 G HN 0.996 nan 8.290 nan 0.000 0.522 79 S N -0.268 115.413 115.700 -0.031 0.000 2.617 79 S HA 0.682 5.152 4.470 0.001 0.000 0.269 79 S C 0.525 175.133 174.600 0.013 0.000 1.292 79 S CA -0.636 57.561 58.200 -0.004 0.000 1.010 79 S CB 1.711 64.916 63.200 0.010 0.000 0.944 79 S HN 0.301 nan 8.310 nan 0.000 0.536 80 K N 1.258 121.668 120.400 0.017 0.000 2.355 80 K HA 0.309 4.629 4.320 0.001 0.000 0.270 80 K C -0.567 176.055 176.600 0.038 0.000 1.003 80 K CA 0.041 56.342 56.287 0.022 0.000 0.957 80 K CB 0.086 32.597 32.500 0.018 0.000 0.939 80 K HN 0.631 nan 8.250 nan 0.000 0.482 81 L N 2.090 123.335 121.223 0.036 0.000 2.325 81 L HA 0.334 4.674 4.340 0.001 0.000 0.281 81 L C -0.640 176.245 176.870 0.025 0.000 1.004 81 L CA -1.032 53.835 54.840 0.045 0.000 0.823 81 L CB 1.781 43.866 42.059 0.043 0.000 1.236 81 L HN 0.145 nan 8.230 nan 0.000 0.415 82 V N 3.909 123.846 119.914 0.037 0.000 2.350 82 V HA 0.339 4.459 4.120 0.001 0.000 0.285 82 V C -2.079 174.035 176.094 0.033 0.000 1.014 82 V CA -1.903 60.413 62.300 0.026 0.000 0.831 82 V CB 1.067 32.907 31.823 0.029 0.000 1.000 82 V HN 0.627 nan 8.190 nan 0.000 0.433 83 P HA -0.158 nan 4.420 nan 0.000 0.269 83 P C 0.369 177.693 177.300 0.039 0.000 1.128 83 P CA 0.823 63.929 63.100 0.009 0.000 0.748 83 P CB 0.140 31.833 31.700 -0.011 0.000 0.721 84 V N -0.729 119.220 119.914 0.057 0.000 5.767 84 V HA -0.248 3.873 4.120 0.001 0.000 0.311 84 V C 0.559 176.784 176.094 0.219 0.000 0.532 84 V CA 1.103 63.453 62.300 0.084 0.000 0.659 84 V CB -2.538 29.265 31.823 -0.032 0.000 0.353 84 V HN 0.878 nan 8.190 nan 0.000 1.082 85 A N 1.028 124.029 122.820 0.301 0.000 2.312 85 A HA 0.784 5.104 4.320 0.001 0.000 0.326 85 A C 0.425 178.298 177.584 0.482 0.000 1.172 85 A CA -0.461 51.781 52.037 0.341 0.000 0.821 85 A CB 0.899 20.026 19.000 0.211 0.000 1.166 85 A HN 0.722 nan 8.150 nan 0.000 0.493 86 R N 2.951 123.672 120.500 0.369 0.000 2.220 86 R HA 0.378 4.718 4.340 0.001 0.000 0.340 86 R C -0.480 175.892 176.300 0.120 0.000 1.076 86 R CA -0.295 55.754 56.100 -0.085 0.000 0.920 86 R CB 0.443 30.617 30.300 -0.210 0.000 1.062 86 R HN 0.430 nan 8.270 nan 0.000 0.469 87 V N 3.570 123.527 119.914 0.072 0.000 2.685 87 V HA 0.242 4.363 4.120 0.001 0.000 0.244 87 V C 0.665 176.750 176.094 -0.015 0.000 1.054 87 V CA 1.574 63.970 62.300 0.161 0.000 1.076 87 V CB 0.226 32.196 31.823 0.245 0.000 0.725 87 V HN 0.926 nan 8.190 nan 0.000 0.467 88 A N -0.754 121.864 122.820 -0.337 0.000 2.540 88 A HA 0.676 4.996 4.320 0.001 0.000 0.291 88 A C -1.228 175.921 177.584 -0.726 0.000 1.083 88 A CA -0.498 51.005 52.037 -0.890 0.000 0.650 88 A CB 1.428 19.773 19.000 -1.091 0.000 1.292 88 A HN 0.139 nan 8.150 nan 0.000 0.435 89 E N 0.077 119.795 120.200 -0.803 0.000 2.238 89 E HA 0.652 5.002 4.350 0.001 0.000 0.267 89 E C -1.831 174.512 176.600 -0.429 0.000 0.887 89 E CA -0.586 55.587 56.400 -0.377 0.000 0.769 89 E CB 2.060 31.702 29.700 -0.097 0.000 1.187 89 E HN 0.492 nan 8.360 nan 0.000 0.416 90 V N 4.729 124.410 119.914 -0.388 0.000 2.483 90 V HA 0.484 4.605 4.120 0.001 0.000 0.297 90 V C -0.395 175.446 176.094 -0.421 0.000 1.027 90 V CA -0.692 61.311 62.300 -0.495 0.000 0.855 90 V CB 1.570 32.945 31.823 -0.747 0.000 0.995 90 V HN 0.675 nan 8.190 nan 0.000 0.424 91 R N 2.668 122.965 120.500 -0.339 0.000 2.732 91 R HA 0.931 5.272 4.340 0.001 0.000 0.278 91 R C 0.149 176.324 176.300 -0.208 0.000 0.976 91 R CA -0.483 55.472 56.100 -0.242 0.000 0.963 91 R CB 2.164 32.372 30.300 -0.153 0.000 1.150 91 R HN 1.020 nan 8.270 nan 0.000 0.478 92 G N 1.197 109.908 108.800 -0.148 0.000 2.369 92 G HA2 0.011 3.971 3.960 0.001 0.000 0.307 92 G HA3 0.011 3.971 3.960 0.001 0.000 0.307 92 G C -3.125 171.737 174.900 -0.064 0.000 1.327 92 G CA -1.272 43.770 45.100 -0.096 0.000 0.963 92 G HN 0.293 nan 8.290 nan 0.000 0.590 93 P HA 0.326 nan 4.420 nan 0.000 0.262 93 P C 1.153 178.491 177.300 0.063 0.000 1.182 93 P CA 0.876 64.017 63.100 0.069 0.000 0.761 93 P CB 0.988 32.789 31.700 0.169 0.000 0.795 94 A N 4.818 127.702 122.820 0.107 0.000 1.896 94 A HA -0.286 4.035 4.320 0.001 0.000 0.220 94 A C 1.980 179.629 177.584 0.109 0.000 1.206 94 A CA 2.305 54.388 52.037 0.077 0.000 0.647 94 A CB -1.782 17.262 19.000 0.074 0.000 0.828 94 A HN 0.784 nan 8.150 nan 0.000 0.455 95 H N -1.572 117.499 119.070 0.001 0.000 2.423 95 H HA -0.060 4.496 4.556 0.001 0.000 0.297 95 H C 2.119 177.460 175.328 0.021 0.000 1.075 95 H CA 1.544 57.599 56.048 0.011 0.000 1.342 95 H CB -1.275 28.491 29.762 0.005 0.000 1.395 95 H HN 0.406 nan 8.280 nan 0.000 0.530 96 C N 0.903 119.820 119.300 -0.637 0.000 2.467 96 C HA 0.056 4.517 4.460 0.001 0.000 0.279 96 C C 3.015 177.958 174.990 -0.079 0.000 1.347 96 C CA -0.101 58.665 59.018 -0.420 0.000 1.748 96 C CB -0.959 26.543 27.740 -0.397 0.000 1.977 96 C HN 0.472 nan 8.230 nan 0.000 0.501 97 L N 0.685 121.888 121.223 -0.035 0.000 2.017 97 L HA -0.109 4.231 4.340 0.001 0.000 0.208 97 L C 2.315 179.277 176.870 0.152 0.000 1.073 97 L CA 2.067 56.941 54.840 0.057 0.000 0.745 97 L CB -1.170 40.850 42.059 -0.064 0.000 0.894 97 L HN 0.382 nan 8.230 nan 0.000 0.432 98 L N -1.367 119.896 121.223 0.066 0.000 2.109 98 L HA -0.217 4.124 4.340 0.001 0.000 0.207 98 L C 2.517 179.413 176.870 0.044 0.000 1.086 98 L CA 0.355 55.236 54.840 0.068 0.000 0.760 98 L CB -0.639 41.455 42.059 0.057 0.000 0.910 98 L HN 0.207 nan 8.230 nan 0.000 0.437 99 L N 0.684 121.911 121.223 0.007 0.000 2.079 99 L HA -0.127 4.214 4.340 0.001 0.000 0.210 99 L C 2.087 178.913 176.870 -0.073 0.000 1.081 99 L CA 1.998 56.820 54.840 -0.030 0.000 0.752 99 L CB -0.809 41.212 42.059 -0.065 0.000 0.896 99 L HN 0.183 nan 8.230 nan 0.000 0.433 100 G N -2.187 106.550 108.800 -0.104 0.000 3.189 100 G HA2 -0.039 3.921 3.960 0.001 0.000 0.225 100 G HA3 -0.039 3.921 3.960 0.001 0.000 0.225 100 G C 1.260 175.951 174.900 -0.348 0.000 1.159 100 G CA 0.154 45.034 45.100 -0.365 0.000 0.763 100 G HN 0.410 nan 8.290 nan 0.000 0.549 101 E N 0.664 120.849 120.200 -0.025 0.000 2.007 101 E HA -0.179 4.171 4.350 0.001 0.000 0.194 101 E C 2.505 179.112 176.600 0.012 0.000 0.999 101 E CA 0.858 57.309 56.400 0.085 0.000 0.811 101 E CB 0.019 29.791 29.700 0.120 0.000 0.762 101 E HN 0.199 nan 8.360 nan 0.000 0.450 102 R N 0.413 120.910 120.500 -0.006 0.000 2.112 102 R HA -0.173 4.167 4.340 0.001 0.000 0.242 102 R C 2.282 178.547 176.300 -0.058 0.000 1.137 102 R CA 1.842 57.933 56.100 -0.015 0.000 0.944 102 R CB -0.970 29.317 30.300 -0.022 0.000 0.857 102 R HN 0.144 nan 8.270 nan 0.000 0.435 103 V N 0.499 120.348 119.914 -0.108 0.000 2.295 103 V HA -0.223 3.898 4.120 0.001 0.000 0.246 103 V C 2.364 178.366 176.094 -0.154 0.000 1.049 103 V CA 1.967 64.178 62.300 -0.148 0.000 1.024 103 V CB -1.009 30.747 31.823 -0.112 0.000 0.648 103 V HN 0.574 nan 8.190 nan 0.000 0.447 104 A N -0.172 122.520 122.820 -0.214 0.000 1.883 104 A HA -0.203 4.118 4.320 0.001 0.000 0.217 104 A C 2.224 179.875 177.584 0.111 0.000 1.186 104 A CA 2.091 54.004 52.037 -0.207 0.000 0.624 104 A CB -0.595 18.027 19.000 -0.630 0.000 0.822 104 A HN 0.498 nan 8.150 nan 0.000 0.444 105 L N -0.603 120.701 121.223 0.134 0.000 2.005 105 L HA -0.197 4.144 4.340 0.001 0.000 0.207 105 L C 2.321 179.255 176.870 0.106 0.000 1.072 105 L CA 1.449 56.390 54.840 0.169 0.000 0.744 105 L CB -0.822 41.349 42.059 0.187 0.000 0.895 105 L HN 0.356 nan 8.230 nan 0.000 0.433 106 N N -0.451 118.266 118.700 0.029 0.000 2.205 106 N HA -0.148 4.593 4.740 0.001 0.000 0.186 106 N C 1.794 177.280 175.510 -0.040 0.000 1.015 106 N CA 1.748 54.782 53.050 -0.026 0.000 0.862 106 N CB -0.635 37.780 38.487 -0.120 0.000 0.986 106 N HN 0.292 nan 8.380 nan 0.000 0.429 107 T N 1.098 115.617 114.554 -0.058 0.000 2.732 107 T HA -0.036 4.314 4.350 0.001 0.000 0.261 107 T C 1.939 176.701 174.700 0.104 0.000 1.040 107 T CA 0.484 62.570 62.100 -0.023 0.000 1.145 107 T CB -0.368 68.441 68.868 -0.097 0.000 0.866 107 T HN 0.068 nan 8.240 nan 0.000 0.427 108 L N 1.118 122.422 121.223 0.135 0.000 2.201 108 L HA 0.145 4.485 4.340 0.001 0.000 0.212 108 L C 2.521 179.452 176.870 0.101 0.000 1.105 108 L CA 1.313 56.201 54.840 0.080 0.000 0.775 108 L CB -0.729 41.273 42.059 -0.096 0.000 0.913 108 L HN 0.227 nan 8.230 nan 0.000 0.440 109 A N -0.505 122.423 122.820 0.182 0.000 1.898 109 A HA -0.179 4.141 4.320 0.001 0.000 0.216 109 A C 2.423 180.147 177.584 0.233 0.000 1.181 109 A CA 1.657 53.896 52.037 0.337 0.000 0.620 109 A CB -0.407 18.757 19.000 0.272 0.000 0.819 109 A HN 0.467 nan 8.150 nan 0.000 0.442 110 R N -1.609 118.991 120.500 0.168 0.000 2.100 110 R HA -0.041 4.300 4.340 0.001 0.000 0.220 110 R C 2.321 178.725 176.300 0.173 0.000 1.091 110 R CA 1.093 57.289 56.100 0.160 0.000 0.986 110 R CB -0.745 29.657 30.300 0.171 0.000 0.888 110 R HN 0.629 nan 8.270 nan 0.000 0.444 111 C N 0.499 119.903 119.300 0.173 0.000 2.429 111 C HA -0.061 4.400 4.460 0.001 0.000 0.277 111 C C 2.722 177.795 174.990 0.139 0.000 1.262 111 C CA 1.221 60.327 59.018 0.147 0.000 1.733 111 C CB -0.678 27.176 27.740 0.190 0.000 2.010 111 C HN 0.429 nan 8.230 nan 0.000 0.483 112 S N 0.403 116.210 115.700 0.178 0.000 2.356 112 S HA -0.029 4.442 4.470 0.001 0.000 0.223 112 S C 2.037 176.717 174.600 0.133 0.000 1.032 112 S CA 1.475 59.784 58.200 0.182 0.000 1.005 112 S CB -0.894 62.516 63.200 0.350 0.000 0.867 112 S HN 0.831 nan 8.310 nan 0.000 0.449 113 G N 1.626 110.512 108.800 0.143 0.000 2.469 113 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 113 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 113 G C 1.321 176.259 174.900 0.064 0.000 1.136 113 G CA 0.852 46.007 45.100 0.093 0.000 0.759 113 G HN 0.492 nan 8.290 nan 0.000 0.562 114 I N 0.963 121.574 120.570 0.069 0.000 2.406 114 I HA -0.055 4.116 4.170 0.001 0.000 0.249 114 I C 3.263 179.394 176.117 0.023 0.000 1.122 114 I CA 0.723 62.050 61.300 0.045 0.000 1.431 114 I CB -0.203 37.829 38.000 0.053 0.000 1.087 114 I HN 0.248 nan 8.210 nan 0.000 0.424 115 A N 0.299 123.132 122.820 0.021 0.000 1.908 115 A HA -0.203 4.117 4.320 0.001 0.000 0.218 115 A C 2.488 180.071 177.584 -0.002 0.000 1.181 115 A CA 2.245 54.276 52.037 -0.010 0.000 0.627 115 A CB -0.699 18.292 19.000 -0.015 0.000 0.818 115 A HN 0.368 nan 8.150 nan 0.000 0.445 116 S N -0.236 115.474 115.700 0.018 0.000 2.343 116 S HA -0.054 4.416 4.470 0.001 0.000 0.219 116 S C 2.397 177.000 174.600 0.005 0.000 1.033 116 S CA 1.296 59.504 58.200 0.013 0.000 1.014 116 S CB -0.638 62.574 63.200 0.020 0.000 0.915 116 S HN 0.841 nan 8.310 nan 0.000 0.435 117 A N 1.889 124.714 122.820 0.008 0.000 1.903 117 A HA -0.109 4.211 4.320 0.001 0.000 0.219 117 A C 2.332 179.914 177.584 -0.004 0.000 1.191 117 A CA 2.156 54.194 52.037 0.002 0.000 0.638 117 A CB -1.372 17.631 19.000 0.005 0.000 0.823 117 A HN 0.547 nan 8.150 nan 0.000 0.451 118 A N -0.212 122.605 122.820 -0.005 0.000 1.842 118 A HA 0.046 4.367 4.320 0.001 0.000 0.217 118 A C 2.613 180.193 177.584 -0.007 0.000 1.206 118 A CA 3.036 55.068 52.037 -0.010 0.000 0.630 118 A CB -1.521 17.467 19.000 -0.021 0.000 0.839 118 A HN 1.479 nan 8.150 nan 0.000 0.447 119 A N -0.477 122.337 122.820 -0.010 0.000 1.969 119 A HA -0.130 4.191 4.320 0.001 0.000 0.223 119 A C 2.518 180.104 177.584 0.004 0.000 1.218 119 A CA 3.325 55.359 52.037 -0.006 0.000 0.667 119 A CB -1.285 17.711 19.000 -0.007 0.000 0.826 119 A HN 1.419 nan 8.150 nan 0.000 0.472 120 A N -0.729 122.091 122.820 0.001 0.000 1.873 120 A HA 0.209 4.530 4.320 0.001 0.000 0.215 120 A C 2.528 180.114 177.584 0.003 0.000 1.186 120 A CA 2.125 54.164 52.037 0.002 0.000 0.616 120 A CB -1.078 17.920 19.000 -0.003 0.000 0.823 120 A HN 1.316 nan 8.150 nan 0.000 0.442 121 A N -0.692 122.127 122.820 -0.002 0.000 2.019 121 A HA 0.041 4.361 4.320 0.001 0.000 0.219 121 A C 2.171 179.771 177.584 0.028 0.000 1.164 121 A CA 1.780 53.813 52.037 -0.007 0.000 0.644 121 A CB -0.651 18.339 19.000 -0.016 0.000 0.805 121 A HN 0.356 nan 8.150 nan 0.000 0.449 122 V N -0.664 119.274 119.914 0.041 0.000 2.346 122 V HA -0.151 3.969 4.120 0.001 0.000 0.244 122 V C 2.463 178.607 176.094 0.082 0.000 1.037 122 V CA 2.066 64.412 62.300 0.077 0.000 1.029 122 V CB -0.593 31.255 31.823 0.042 0.000 0.663 122 V HN 0.604 nan 8.190 nan 0.000 0.454 123 E N 0.958 121.187 120.200 0.049 0.000 2.026 123 E HA -0.264 4.087 4.350 0.001 0.000 0.206 123 E C 2.219 178.855 176.600 0.059 0.000 1.028 123 E CA 2.100 58.528 56.400 0.046 0.000 0.845 123 E CB -0.833 28.883 29.700 0.028 0.000 0.772 123 E HN 0.441 nan 8.360 nan 0.000 0.462 124 A N 0.623 123.469 122.820 0.042 0.000 1.909 124 A HA -0.285 4.036 4.320 0.001 0.000 0.221 124 A C 2.403 180.027 177.584 0.068 0.000 1.223 124 A CA 3.151 55.211 52.037 0.039 0.000 0.658 124 A CB -1.343 17.664 19.000 0.011 0.000 0.831 124 A HN 0.427 nan 8.150 nan 0.000 0.462 125 A N -1.406 121.469 122.820 0.093 0.000 2.168 125 A HA -0.006 4.314 4.320 0.001 0.000 0.215 125 A C 2.117 179.878 177.584 0.295 0.000 1.152 125 A CA 1.402 53.554 52.037 0.191 0.000 0.716 125 A CB -0.405 18.727 19.000 0.219 0.000 0.794 125 A HN 0.593 nan 8.150 nan 0.000 0.465 126 R N -0.974 119.640 120.500 0.190 0.000 2.210 126 R HA 0.032 4.372 4.340 0.001 0.000 0.203 126 R C 1.879 178.246 176.300 0.111 0.000 1.010 126 R CA 1.093 57.283 56.100 0.149 0.000 1.008 126 R CB -0.184 30.175 30.300 0.098 0.000 0.923 126 R HN 0.423 nan 8.270 nan 0.000 0.469 127 G N -0.550 108.308 108.800 0.097 0.000 2.645 127 G HA2 -0.004 3.956 3.960 0.001 0.000 0.207 127 G HA3 -0.004 3.956 3.960 0.001 0.000 0.207 127 G C 1.235 176.181 174.900 0.077 0.000 1.145 127 G CA 0.323 45.466 45.100 0.072 0.000 0.831 127 G HN 0.295 nan 8.290 nan 0.000 0.563 128 A N 0.145 123.014 122.820 0.082 0.000 2.272 128 A HA 0.425 4.746 4.320 0.001 0.000 0.213 128 A C 1.474 179.118 177.584 0.099 0.000 1.183 128 A CA 1.433 53.514 52.037 0.075 0.000 0.719 128 A CB -0.976 18.061 19.000 0.062 0.000 0.771 128 A HN 1.865 nan 8.150 nan 0.000 0.484 129 G N -2.546 106.333 108.800 0.131 0.000 3.081 129 G HA2 0.017 3.977 3.960 0.001 0.000 0.603 129 G HA3 0.017 3.977 3.960 0.001 0.000 0.603 129 G C -0.835 174.236 174.900 0.285 0.000 1.106 129 G CA -0.073 45.118 45.100 0.151 0.000 1.001 129 G HN 1.647 nan 8.290 nan 0.000 0.445 130 W N 2.289 123.605 121.300 0.028 0.000 4.387 130 W HA 0.491 5.152 4.660 0.001 0.000 0.250 130 W C 0.076 176.622 176.519 0.044 0.000 1.327 130 W CA -0.037 57.331 57.345 0.039 0.000 1.324 130 W CB 0.329 29.823 29.460 0.057 0.000 1.149 130 W HN 1.171 nan 8.180 nan 0.000 0.538 131 T N 2.855 117.091 114.554 -0.530 0.000 3.375 131 T HA 0.722 5.073 4.350 0.001 0.000 0.363 131 T C 0.025 174.161 174.700 -0.939 0.000 1.837 131 T CA 0.225 62.004 62.100 -0.535 0.000 1.445 131 T CB 0.336 69.039 68.868 -0.275 0.000 1.089 131 T HN 0.846 nan 8.240 nan 0.000 0.722 132 G N 0.499 108.347 108.800 -1.587 0.000 3.058 132 G HA2 0.583 4.543 3.960 0.001 0.000 0.282 132 G HA3 0.583 4.543 3.960 0.001 0.000 0.282 132 G C -1.710 172.835 174.900 -0.593 0.000 1.248 132 G CA -0.918 43.291 45.100 -1.485 0.000 0.822 132 G HN 0.638 nan 8.290 nan 0.000 0.579 133 H N -0.927 118.015 119.070 -0.213 0.000 2.609 133 H HA 0.436 4.993 4.556 0.001 0.000 0.344 133 H C -1.032 174.553 175.328 0.427 0.000 1.040 133 H CA -0.686 55.449 56.048 0.146 0.000 1.216 133 H CB 2.602 32.396 29.762 0.054 0.000 1.529 133 H HN 0.197 nan 8.280 nan 0.000 0.519 134 V N 3.542 123.722 119.914 0.443 0.000 2.339 134 V HA 0.305 4.425 4.120 0.001 0.000 0.261 134 V C 0.469 176.644 176.094 0.135 0.000 1.058 134 V CA -0.334 62.120 62.300 0.256 0.000 0.897 134 V CB 0.220 32.137 31.823 0.156 0.000 1.052 134 V HN 0.794 nan 8.190 nan 0.000 0.480 135 A N 4.290 127.184 122.820 0.123 0.000 2.256 135 A HA 0.923 5.244 4.320 0.001 0.000 0.318 135 A C 0.687 178.295 177.584 0.041 0.000 1.103 135 A CA 0.123 52.206 52.037 0.076 0.000 0.860 135 A CB 0.994 20.047 19.000 0.088 0.000 1.182 135 A HN 0.828 nan 8.150 nan 0.000 0.501 136 G N -1.165 107.653 108.800 0.030 0.000 2.583 136 G HA2 0.571 4.531 3.960 0.001 0.000 0.280 136 G HA3 0.571 4.531 3.960 0.001 0.000 0.280 136 G C 0.093 175.007 174.900 0.022 0.000 1.376 136 G CA 0.347 45.459 45.100 0.019 0.000 1.043 136 G HN 1.223 nan 8.290 nan 0.000 0.538 137 T N -3.212 111.354 114.554 0.021 0.000 2.807 137 T HA 0.487 4.838 4.350 0.001 0.000 0.277 137 T C 0.712 175.431 174.700 0.030 0.000 1.006 137 T CA -0.866 61.248 62.100 0.023 0.000 1.006 137 T CB 2.021 70.899 68.868 0.017 0.000 1.274 137 T HN 0.206 nan 8.240 nan 0.000 0.569 138 R N -0.075 120.445 120.500 0.032 0.000 2.317 138 R HA 0.165 4.505 4.340 0.001 0.000 0.208 138 R C 0.219 176.543 176.300 0.039 0.000 0.914 138 R CA 0.059 56.181 56.100 0.038 0.000 1.060 138 R CB -0.211 30.112 30.300 0.039 0.000 1.015 138 R HN 0.578 nan 8.270 nan 0.000 0.498 139 K N 1.938 122.358 120.400 0.034 0.000 2.652 139 K HA -0.013 4.308 4.320 0.001 0.000 0.239 139 K C 0.361 176.985 176.600 0.042 0.000 1.235 139 K CA 0.130 56.436 56.287 0.033 0.000 1.191 139 K CB -0.049 32.465 32.500 0.024 0.000 1.348 139 K HN 0.128 nan 8.250 nan 0.000 0.239 140 T N -3.034 111.551 114.554 0.053 0.000 2.923 140 T HA 0.281 4.631 4.350 0.001 0.000 0.281 140 T C 0.375 175.124 174.700 0.083 0.000 0.995 140 T CA -0.914 61.231 62.100 0.074 0.000 0.985 140 T CB 1.474 70.390 68.868 0.081 0.000 1.114 140 T HN -0.022 nan 8.240 nan 0.000 0.548 141 T N 3.482 118.109 114.554 0.123 0.000 2.743 141 T HA 0.427 4.778 4.350 0.001 0.000 0.293 141 T C -2.448 172.338 174.700 0.144 0.000 0.945 141 T CA -0.745 61.421 62.100 0.110 0.000 1.030 141 T CB 0.625 69.549 68.868 0.094 0.000 0.912 141 T HN 0.480 nan 8.240 nan 0.000 0.483 142 P HA 0.152 nan 4.420 nan 0.000 0.265 142 P C 1.012 178.400 177.300 0.146 0.000 1.187 142 P CA 0.721 63.881 63.100 0.100 0.000 0.766 142 P CB 0.227 31.964 31.700 0.062 0.000 0.820 143 G N 1.423 110.316 108.800 0.156 0.000 2.203 143 G HA2 -0.293 3.667 3.960 0.001 0.000 0.263 143 G HA3 -0.293 3.667 3.960 0.001 0.000 0.263 143 G C 0.220 175.341 174.900 0.369 0.000 1.012 143 G CA 0.119 45.342 45.100 0.204 0.000 0.749 143 G HN 0.547 nan 8.290 nan 0.000 0.512 144 F N -1.117 118.889 119.950 0.093 0.000 3.031 144 F HA 0.323 4.851 4.527 0.001 0.000 0.365 144 F C 1.790 177.626 175.800 0.061 0.000 1.128 144 F CA 0.455 58.510 58.000 0.091 0.000 1.068 144 F CB -0.036 38.977 39.000 0.021 0.000 1.280 144 F HN 0.106 nan 8.300 nan 0.000 0.529 145 R N 0.291 120.851 120.500 0.099 0.000 2.117 145 R HA -0.205 4.135 4.340 0.001 0.000 0.243 145 R C 1.811 178.098 176.300 -0.021 0.000 1.143 145 R CA 2.164 58.288 56.100 0.039 0.000 0.968 145 R CB -0.467 29.870 30.300 0.060 0.000 0.863 145 R HN 0.393 nan 8.270 nan 0.000 0.444 146 L N 0.446 121.651 121.223 -0.032 0.000 1.989 146 L HA -0.162 4.178 4.340 0.001 0.000 0.211 146 L C 2.290 179.160 176.870 -0.001 0.000 1.071 146 L CA 1.577 56.434 54.840 0.027 0.000 0.749 146 L CB -0.566 41.542 42.059 0.082 0.000 0.890 146 L HN 0.042 nan 8.230 nan 0.000 0.431 147 V N -0.167 119.496 119.914 -0.418 0.000 2.231 147 V HA -0.351 3.770 4.120 0.001 0.000 0.248 147 V C 2.503 178.455 176.094 -0.237 0.000 1.054 147 V CA 2.275 64.153 62.300 -0.704 0.000 1.015 147 V CB -0.680 30.128 31.823 -1.692 0.000 0.638 147 V HN 0.523 nan 8.190 nan 0.000 0.444 148 E N -0.449 119.581 120.200 -0.284 0.000 2.110 148 E HA -0.265 4.086 4.350 0.001 0.000 0.193 148 E C 2.257 178.874 176.600 0.028 0.000 0.988 148 E CA 1.195 57.567 56.400 -0.047 0.000 0.804 148 E CB -0.145 29.572 29.700 0.029 0.000 0.745 148 E HN 0.356 nan 8.360 nan 0.000 0.458 149 K N 0.172 120.600 120.400 0.048 0.000 2.103 149 K HA -0.127 4.194 4.320 0.001 0.000 0.204 149 K C 1.767 178.436 176.600 0.114 0.000 1.052 149 K CA 0.769 57.100 56.287 0.074 0.000 0.945 149 K CB -0.425 32.122 32.500 0.078 0.000 0.722 149 K HN 0.177 nan 8.250 nan 0.000 0.443 150 Y N 0.295 120.629 120.300 0.056 0.000 2.242 150 Y HA -0.079 4.471 4.550 0.001 0.000 0.291 150 Y C 1.994 177.935 175.900 0.067 0.000 1.137 150 Y CA 1.847 60.000 58.100 0.089 0.000 1.181 150 Y CB -0.689 37.904 38.460 0.221 0.000 0.989 150 Y HN 0.062 nan 8.280 nan 0.000 0.527 151 G N 0.633 109.434 108.800 0.003 0.000 2.440 151 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 151 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 151 G C 1.719 176.545 174.900 -0.124 0.000 1.154 151 G CA 1.267 46.314 45.100 -0.088 0.000 0.767 151 G HN 0.463 nan 8.290 nan 0.000 0.552 152 L N -0.145 121.040 121.223 -0.064 0.000 2.042 152 L HA -0.080 4.261 4.340 0.001 0.000 0.210 152 L C 2.954 179.767 176.870 -0.095 0.000 1.076 152 L CA 0.678 55.485 54.840 -0.054 0.000 0.749 152 L CB -0.457 41.593 42.059 -0.016 0.000 0.893 152 L HN 0.192 nan 8.230 nan 0.000 0.432 153 L N -0.765 120.380 121.223 -0.131 0.000 1.989 153 L HA -0.226 4.114 4.340 0.001 0.000 0.211 153 L C 2.550 179.301 176.870 -0.198 0.000 1.071 153 L CA 1.208 55.959 54.840 -0.147 0.000 0.749 153 L CB -0.487 41.490 42.059 -0.137 0.000 0.890 153 L HN 0.097 nan 8.230 nan 0.000 0.431 154 V N -0.083 119.633 119.914 -0.330 0.000 2.469 154 V HA -0.213 3.908 4.120 0.001 0.000 0.251 154 V C 2.289 178.284 176.094 -0.165 0.000 1.064 154 V CA 1.846 63.969 62.300 -0.294 0.000 1.066 154 V CB -1.179 30.395 31.823 -0.416 0.000 0.667 154 V HN 0.599 nan 8.190 nan 0.000 0.461 155 G N -1.578 107.141 108.800 -0.134 0.000 2.920 155 G HA2 0.368 4.329 3.960 0.001 0.000 0.208 155 G HA3 0.368 4.329 3.960 0.001 0.000 0.208 155 G C 1.237 176.099 174.900 -0.065 0.000 1.159 155 G CA 0.780 45.833 45.100 -0.079 0.000 0.784 155 G HN 0.850 nan 8.290 nan 0.000 0.535 156 G N -0.234 108.517 108.800 -0.082 0.000 2.490 156 G HA2 0.054 4.015 3.960 0.001 0.000 0.214 156 G HA3 0.054 4.015 3.960 0.001 0.000 0.214 156 G C 0.914 175.760 174.900 -0.091 0.000 1.151 156 G CA 0.338 45.389 45.100 -0.082 0.000 0.684 156 G HN 1.485 nan 8.290 nan 0.000 0.518 157 A N 1.060 123.846 122.820 -0.057 0.000 2.587 157 A HA 0.623 4.944 4.320 0.001 0.000 0.233 157 A C 0.995 178.552 177.584 -0.045 0.000 1.049 157 A CA 1.809 53.826 52.037 -0.034 0.000 0.754 157 A CB 0.050 19.044 19.000 -0.011 0.000 0.977 157 A HN 2.260 nan 8.150 nan 0.000 0.509 169 M N 2.187 121.750 119.600 -0.062 0.000 2.779 169 M HA 0.985 5.465 4.480 0.001 0.000 0.277 169 M C -2.158 174.014 176.300 -0.214 0.000 1.284 169 M CA -0.785 54.456 55.300 -0.099 0.000 0.801 169 M CB 2.638 35.198 32.600 -0.066 0.000 1.712 169 M HN 0.300 nan 8.290 nan 0.000 0.453 170 V N 1.908 121.667 119.914 -0.259 0.000 2.439 170 V HA 0.389 4.509 4.120 0.001 0.000 0.277 170 V C -0.259 175.646 176.094 -0.315 0.000 1.008 170 V CA -0.781 61.222 62.300 -0.495 0.000 0.846 170 V CB 1.213 32.848 31.823 -0.313 0.000 1.031 170 V HN 0.844 nan 8.190 nan 0.000 0.441 171 K N 1.889 122.129 120.400 -0.266 0.000 2.244 171 K HA 0.063 4.384 4.320 0.001 0.000 0.242 171 K C 0.886 177.565 176.600 0.132 0.000 1.082 171 K CA 0.734 57.064 56.287 0.073 0.000 0.841 171 K CB 0.348 32.998 32.500 0.249 0.000 1.129 171 K HN 0.900 nan 8.250 nan 0.000 0.516 172 D N -1.224 119.254 120.400 0.130 0.000 2.328 172 D HA -0.024 4.616 4.640 0.001 0.000 0.221 172 D C 0.423 176.792 176.300 0.115 0.000 1.072 172 D CA 0.321 54.383 54.000 0.104 0.000 0.850 172 D CB 0.078 40.923 40.800 0.075 0.000 0.922 172 D HN 0.256 nan 8.370 nan 0.000 0.516 173 N N -0.208 118.591 118.700 0.166 0.000 2.368 173 N HA -0.026 4.715 4.740 0.001 0.000 0.178 173 N C 0.653 176.180 175.510 0.028 0.000 1.076 173 N CA 0.428 53.514 53.050 0.061 0.000 0.889 173 N CB 0.081 38.558 38.487 -0.017 0.000 1.040 173 N HN 0.342 nan 8.380 nan 0.000 0.463 174 H N -0.022 119.052 119.070 0.008 0.000 2.470 174 H HA 0.104 4.661 4.556 0.001 0.000 0.289 174 H C 2.092 177.422 175.328 0.004 0.000 1.033 174 H CA 0.442 56.493 56.048 0.005 0.000 1.331 174 H CB 0.019 29.784 29.762 0.004 0.000 1.414 174 H HN -0.075 nan 8.280 nan 0.000 0.545 175 V N -0.003 120.001 119.914 0.151 0.000 2.323 175 V HA -0.145 3.976 4.120 0.001 0.000 0.244 175 V C 2.060 178.185 176.094 0.053 0.000 1.041 175 V CA 1.258 63.605 62.300 0.079 0.000 1.025 175 V CB -0.405 31.454 31.823 0.061 0.000 0.656 175 V HN 0.247 nan 8.190 nan 0.000 0.451 176 V N 0.104 120.046 119.914 0.047 0.000 3.444 176 V HA 0.038 4.158 4.120 0.001 0.000 0.271 176 V C 2.043 178.146 176.094 0.016 0.000 1.188 176 V CA 1.412 63.728 62.300 0.027 0.000 1.168 176 V CB -0.651 31.185 31.823 0.022 0.000 0.810 176 V HN 0.521 nan 8.190 nan 0.000 0.500 177 A N -0.287 122.544 122.820 0.018 0.000 1.999 177 A HA 0.529 4.850 4.320 0.001 0.000 0.200 177 A C 2.052 179.645 177.584 0.015 0.000 1.363 177 A CA 0.850 52.889 52.037 0.004 0.000 0.844 177 A CB -0.120 18.865 19.000 -0.024 0.000 0.954 177 A HN 0.457 nan 8.150 nan 0.000 0.481 178 A N -0.477 122.363 122.820 0.033 0.000 2.275 178 A HA 0.482 4.803 4.320 0.001 0.000 0.212 178 A C 1.274 178.872 177.584 0.025 0.000 1.201 178 A CA 0.843 52.900 52.037 0.032 0.000 0.843 178 A CB -1.023 18.006 19.000 0.049 0.000 0.873 178 A HN 2.032 nan 8.150 nan 0.000 0.492 179 G N -1.089 107.726 108.800 0.023 0.000 3.129 179 G HA2 0.407 4.367 3.960 0.001 0.000 0.686 179 G HA3 0.407 4.367 3.960 0.001 0.000 0.686 179 G C 0.829 175.740 174.900 0.018 0.000 0.989 179 G CA -0.053 45.057 45.100 0.018 0.000 0.810 179 G HN 2.342 nan 8.290 nan 0.000 0.539 180 G N 0.081 108.892 108.800 0.017 0.000 2.955 180 G HA2 0.135 4.096 3.960 0.001 0.000 0.604 180 G HA3 0.135 4.096 3.960 0.001 0.000 0.604 180 G C 1.152 176.061 174.900 0.014 0.000 1.572 180 G CA 0.575 45.684 45.100 0.014 0.000 1.016 180 G HN 2.191 nan 8.290 nan 0.000 0.569 181 V N -0.025 119.894 119.914 0.009 0.000 2.599 181 V HA 0.084 4.204 4.120 0.001 0.000 0.245 181 V C 2.367 178.455 176.094 -0.010 0.000 1.046 181 V CA 2.477 64.778 62.300 0.002 0.000 1.065 181 V CB 0.245 32.068 31.823 0.000 0.000 0.703 181 V HN 0.854 nan 8.190 nan 0.000 0.464 182 E N 0.701 120.894 120.200 -0.012 0.000 2.158 182 E HA -0.172 4.179 4.350 0.001 0.000 0.191 182 E C 2.075 178.667 176.600 -0.013 0.000 0.982 182 E CA 1.134 57.522 56.400 -0.020 0.000 0.823 182 E CB -0.021 29.669 29.700 -0.018 0.000 0.766 182 E HN 0.673 nan 8.360 nan 0.000 0.468 183 K N -0.129 120.268 120.400 -0.004 0.000 2.211 183 K HA -0.002 4.319 4.320 0.001 0.000 0.203 183 K C 1.930 178.532 176.600 0.003 0.000 1.050 183 K CA 1.012 57.299 56.287 0.001 0.000 0.945 183 K CB 0.098 32.601 32.500 0.006 0.000 0.732 183 K HN 0.034 nan 8.250 nan 0.000 0.451 184 A N 0.770 123.592 122.820 0.004 0.000 2.014 184 A HA 0.028 4.349 4.320 0.001 0.000 0.210 184 A C 2.085 179.663 177.584 -0.009 0.000 1.188 184 A CA 0.140 52.182 52.037 0.010 0.000 0.731 184 A CB -0.257 18.760 19.000 0.028 0.000 0.858 184 A HN 0.099 nan 8.150 nan 0.000 0.464 185 V N 0.004 119.904 119.914 -0.023 0.000 2.867 185 V HA -0.145 3.975 4.120 0.001 0.000 0.260 185 V C 2.312 178.384 176.094 -0.036 0.000 1.099 185 V CA 2.229 64.505 62.300 -0.040 0.000 1.122 185 V CB -0.657 31.135 31.823 -0.053 0.000 0.708 185 V HN 0.512 nan 8.190 nan 0.000 0.490 186 R N -0.148 120.337 120.500 -0.025 0.000 2.146 186 R HA 0.255 4.596 4.340 0.001 0.000 0.206 186 R C 2.242 178.535 176.300 -0.011 0.000 1.049 186 R CA 1.302 57.391 56.100 -0.020 0.000 1.029 186 R CB -0.775 29.515 30.300 -0.016 0.000 0.949 186 R HN 0.511 nan 8.270 nan 0.000 0.471 187 A N 0.754 123.572 122.820 -0.004 0.000 1.948 187 A HA -0.160 4.161 4.320 0.001 0.000 0.220 187 A C 2.205 179.791 177.584 0.003 0.000 1.177 187 A CA 2.158 54.198 52.037 0.005 0.000 0.636 187 A CB -0.540 18.470 19.000 0.016 0.000 0.815 187 A HN 0.399 nan 8.150 nan 0.000 0.449 188 A N -1.790 121.026 122.820 -0.006 0.000 1.984 188 A HA 0.109 4.430 4.320 0.001 0.000 0.214 188 A C 1.680 179.254 177.584 -0.017 0.000 1.173 188 A CA 0.216 52.245 52.037 -0.013 0.000 0.673 188 A CB -0.149 18.829 19.000 -0.036 0.000 0.830 188 A HN 0.198 nan 8.150 nan 0.000 0.453 189 R N 1.266 121.753 120.500 -0.021 0.000 5.015 189 R HA 0.133 4.474 4.340 0.001 0.000 0.181 189 R C -0.059 176.233 176.300 -0.014 0.000 2.160 189 R CA 0.429 56.516 56.100 -0.022 0.000 1.752 189 R CB -1.135 29.149 30.300 -0.028 0.000 1.324 189 R HN 0.737 nan 8.270 nan 0.000 0.820 190 Q N -0.972 118.822 119.800 -0.009 0.000 3.240 190 Q HA 0.527 4.867 4.340 0.001 0.000 0.302 190 Q C 0.011 176.009 176.000 -0.004 0.000 0.991 190 Q CA -0.799 55.001 55.803 -0.005 0.000 0.728 190 Q CB 0.180 28.918 28.738 -0.001 0.000 2.946 190 Q HN 0.247 nan 8.270 nan 0.000 0.348 199 E N 1.061 121.222 120.200 -0.065 0.000 3.311 199 E HA 0.395 4.745 4.350 0.001 0.000 0.384 199 E C -2.095 174.460 176.600 -0.075 0.000 0.981 199 E CA -0.266 56.098 56.400 -0.060 0.000 0.754 199 E CB 1.516 31.189 29.700 -0.044 0.000 1.369 199 E HN 0.524 nan 8.360 nan 0.000 0.448 200 V N 3.060 122.932 119.914 -0.070 0.000 2.743 200 V HA 0.401 4.522 4.120 0.001 0.000 0.301 200 V C 0.656 176.722 176.094 -0.048 0.000 1.057 200 V CA -0.442 61.818 62.300 -0.067 0.000 1.006 200 V CB 1.620 33.407 31.823 -0.059 0.000 1.024 200 V HN 0.695 nan 8.190 nan 0.000 0.473 201 E N 1.384 121.566 120.200 -0.030 0.000 2.504 201 E HA 0.733 5.083 4.350 0.001 0.000 0.253 201 E C -0.767 175.840 176.600 0.012 0.000 1.151 201 E CA -0.214 56.182 56.400 -0.007 0.000 0.972 201 E CB 1.800 31.512 29.700 0.020 0.000 1.247 201 E HN 1.029 nan 8.360 nan 0.000 0.519 202 C N -1.141 118.187 119.300 0.048 0.000 2.951 202 C HA 0.419 4.880 4.460 0.001 0.000 0.331 202 C C -0.240 174.889 174.990 0.231 0.000 1.256 202 C CA -0.183 58.897 59.018 0.102 0.000 1.176 202 C CB 0.403 28.190 27.740 0.078 0.000 1.349 202 C HN 0.667 nan 8.230 nan 0.000 0.473 203 S N -0.402 115.453 115.700 0.258 0.000 3.031 203 S HA 0.647 5.117 4.470 0.001 0.000 0.253 203 S C -0.194 174.491 174.600 0.140 0.000 0.996 203 S CA 0.529 58.895 58.200 0.277 0.000 1.098 203 S CB -0.514 62.755 63.200 0.114 0.000 1.042 203 S HN 2.545 nan 8.310 nan 0.000 0.593 204 S N 0.279 116.152 115.700 0.289 0.000 2.558 204 S HA 0.510 4.981 4.470 0.001 0.000 0.277 204 S C 0.119 174.890 174.600 0.284 0.000 1.143 204 S CA -0.773 57.529 58.200 0.170 0.000 0.865 204 S CB 0.942 64.179 63.200 0.062 0.000 1.102 204 S HN 0.327 nan 8.310 nan 0.000 0.454 205 L N 1.594 122.957 121.223 0.234 0.000 2.043 205 L HA -0.058 4.282 4.340 0.001 0.000 0.212 205 L C 2.367 179.305 176.870 0.114 0.000 1.075 205 L CA 2.281 57.238 54.840 0.195 0.000 0.752 205 L CB -1.277 40.870 42.059 0.146 0.000 0.891 205 L HN 0.872 nan 8.230 nan 0.000 0.432 206 Q N 0.241 120.092 119.800 0.085 0.000 2.002 206 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 206 Q C 2.207 178.236 176.000 0.049 0.000 0.988 206 Q CA 2.226 58.063 55.803 0.058 0.000 0.843 206 Q CB -0.492 28.272 28.738 0.044 0.000 0.908 206 Q HN 0.613 nan 8.270 nan 0.000 0.420 207 E N -0.073 120.161 120.200 0.056 0.000 2.219 207 E HA -0.233 4.118 4.350 0.001 0.000 0.198 207 E C 1.733 178.347 176.600 0.024 0.000 0.998 207 E CA 0.892 57.316 56.400 0.041 0.000 0.818 207 E CB -0.163 29.570 29.700 0.055 0.000 0.741 207 E HN 0.385 nan 8.360 nan 0.000 0.477 208 A N 0.812 123.653 122.820 0.036 0.000 1.840 208 A HA -0.107 4.214 4.320 0.001 0.000 0.214 208 A C 2.511 180.088 177.584 -0.012 0.000 1.198 208 A CA 0.942 52.980 52.037 0.002 0.000 0.608 208 A CB -0.714 18.286 19.000 -0.000 0.000 0.839 208 A HN 0.106 nan 8.150 nan 0.000 0.443 209 V N 0.369 120.291 119.914 0.014 0.000 2.324 209 V HA -0.348 3.773 4.120 0.001 0.000 0.250 209 V C 2.733 178.808 176.094 -0.031 0.000 1.060 209 V CA 2.516 64.826 62.300 0.017 0.000 1.042 209 V CB -0.776 31.079 31.823 0.053 0.000 0.650 209 V HN 0.805 nan 8.190 nan 0.000 0.450 210 Q N -0.942 118.845 119.800 -0.023 0.000 2.378 210 Q HA -0.017 4.323 4.340 0.001 0.000 0.205 210 Q C 2.075 178.032 176.000 -0.072 0.000 0.954 210 Q CA 0.996 56.773 55.803 -0.043 0.000 0.901 210 Q CB -0.056 28.673 28.738 -0.014 0.000 0.981 210 Q HN 0.665 nan 8.270 nan 0.000 0.483 211 A N 1.076 123.856 122.820 -0.066 0.000 1.832 211 A HA 0.077 4.397 4.320 0.001 0.000 0.214 211 A C 1.892 179.405 177.584 -0.119 0.000 1.200 211 A CA 1.188 53.181 52.037 -0.074 0.000 0.610 211 A CB -0.919 18.048 19.000 -0.054 0.000 0.842 211 A HN 0.434 nan 8.150 nan 0.000 0.444 212 A N -0.404 122.329 122.820 -0.145 0.000 2.604 212 A HA 0.341 4.661 4.320 0.001 0.000 0.248 212 A C 0.443 177.791 177.584 -0.393 0.000 1.466 212 A CA 0.541 52.455 52.037 -0.206 0.000 1.222 212 A CB -0.774 18.130 19.000 -0.160 0.000 0.945 212 A HN 0.535 nan 8.150 nan 0.000 0.600 213 E N -0.525 119.476 120.200 -0.333 0.000 3.352 213 E HA 0.522 4.872 4.350 0.001 0.000 0.254 213 E C -0.072 176.396 176.600 -0.220 0.000 1.229 213 E CA 0.410 56.559 56.400 -0.418 0.000 0.949 213 E CB 0.080 29.569 29.700 -0.353 0.000 1.373 213 E HN 0.517 nan 8.360 nan 0.000 0.392 214 A N 1.540 124.249 122.820 -0.185 0.000 2.412 214 A HA 0.232 4.553 4.320 0.001 0.000 0.218 214 A C 1.050 178.584 177.584 -0.083 0.000 2.874 214 A CA 0.364 52.340 52.037 -0.102 0.000 1.545 214 A CB -0.407 18.547 19.000 -0.076 0.000 0.293 214 A HN 0.778 nan 8.150 nan 0.000 0.533 215 G N -1.046 107.692 108.800 -0.102 0.000 3.942 215 G HA2 0.521 4.482 3.960 0.001 0.000 0.219 215 G HA3 0.521 4.482 3.960 0.001 0.000 0.219 215 G C 0.753 175.608 174.900 -0.076 0.000 0.869 215 G CA 1.223 46.279 45.100 -0.074 0.000 0.851 215 G HN 1.863 nan 8.290 nan 0.000 0.560 216 A N 0.491 123.255 122.820 -0.093 0.000 2.504 216 A HA 0.476 4.796 4.320 0.001 0.000 0.242 216 A C 0.960 178.498 177.584 -0.077 0.000 1.100 216 A CA 1.560 53.547 52.037 -0.084 0.000 0.786 216 A CB 0.277 19.220 19.000 -0.094 0.000 1.050 216 A HN 0.148 nan 8.150 nan 0.000 0.512 217 D N -1.475 118.888 120.400 -0.061 0.000 2.871 217 D HA 0.276 4.917 4.640 0.001 0.000 0.291 217 D C -0.172 176.103 176.300 -0.041 0.000 1.150 217 D CA 0.476 54.449 54.000 -0.045 0.000 0.999 217 D CB -0.145 40.635 40.800 -0.033 0.000 1.452 217 D HN 0.305 nan 8.370 nan 0.000 0.465 218 L N 0.055 121.253 121.223 -0.041 0.000 2.271 218 L HA 0.634 4.975 4.340 0.001 0.000 0.265 218 L C -0.643 176.198 176.870 -0.047 0.000 1.013 218 L CA -1.000 53.819 54.840 -0.036 0.000 0.820 218 L CB 2.257 44.302 42.059 -0.023 0.000 1.352 218 L HN -0.296 nan 8.230 nan 0.000 0.443 219 V N 1.914 121.798 119.914 -0.049 0.000 2.509 219 V HA 0.329 4.450 4.120 0.001 0.000 0.289 219 V C -1.048 174.995 176.094 -0.085 0.000 1.026 219 V CA -0.480 61.779 62.300 -0.069 0.000 0.872 219 V CB 1.530 33.305 31.823 -0.080 0.000 1.017 219 V HN 0.385 nan 8.190 nan 0.000 0.436 220 L N 5.834 127.013 121.223 -0.074 0.000 2.283 220 L HA 0.427 4.767 4.340 0.001 0.000 0.287 220 L C 0.040 176.829 176.870 -0.134 0.000 1.073 220 L CA 0.241 55.037 54.840 -0.074 0.000 0.822 220 L CB 0.454 42.495 42.059 -0.030 0.000 1.186 220 L HN 0.457 nan 8.230 nan 0.000 0.436 221 L N 3.444 124.516 121.223 -0.252 0.000 2.334 221 L HA 0.259 4.600 4.340 0.001 0.000 0.286 221 L C 0.399 177.187 176.870 -0.137 0.000 1.108 221 L CA -0.177 54.337 54.840 -0.545 0.000 0.875 221 L CB 0.202 41.587 42.059 -1.124 0.000 1.246 221 L HN 0.566 nan 8.230 nan 0.000 0.439 222 D N 4.126 124.583 120.400 0.095 0.000 2.302 222 D HA -0.011 4.630 4.640 0.001 0.000 0.248 222 D C 0.433 176.949 176.300 0.359 0.000 1.094 222 D CA -0.125 53.991 54.000 0.193 0.000 0.897 222 D CB 0.799 41.681 40.800 0.137 0.000 1.200 222 D HN 0.435 nan 8.370 nan 0.000 0.429 223 N N 2.397 121.249 118.700 0.254 0.000 2.698 223 N HA -0.265 4.475 4.740 0.001 0.000 0.258 223 N C -0.934 174.719 175.510 0.238 0.000 0.978 223 N CA 0.645 53.825 53.050 0.216 0.000 0.777 223 N CB -1.054 37.502 38.487 0.116 0.000 0.907 223 N HN 0.314 nan 8.380 nan 0.000 0.543 224 F N 1.363 121.349 119.950 0.061 0.000 2.313 224 F HA 0.212 4.740 4.527 0.001 0.000 0.369 224 F C 0.965 176.719 175.800 -0.077 0.000 1.109 224 F CA -0.831 57.163 58.000 -0.010 0.000 1.132 224 F CB 0.700 39.681 39.000 -0.032 0.000 1.291 224 F HN -0.182 nan 8.300 nan 0.000 0.496 225 K N 5.668 126.044 120.400 -0.040 0.000 2.513 225 K HA -0.138 4.182 4.320 0.001 0.000 0.275 225 K C -1.726 174.745 176.600 -0.215 0.000 1.025 225 K CA -0.376 55.855 56.287 -0.093 0.000 1.125 225 K CB -0.134 32.306 32.500 -0.101 0.000 0.843 225 K HN 0.319 nan 8.250 nan 0.000 0.486 226 P HA -0.343 nan 4.420 nan 0.000 0.220 226 P C 1.176 178.248 177.300 -0.379 0.000 1.155 226 P CA 1.672 64.393 63.100 -0.632 0.000 0.880 226 P CB 0.150 31.551 31.700 -0.499 0.000 0.790 227 E N 0.275 120.361 120.200 -0.191 0.000 2.051 227 E HA -0.155 4.196 4.350 0.001 0.000 0.189 227 E C 1.119 177.671 176.600 -0.080 0.000 0.979 227 E CA 1.282 57.637 56.400 -0.076 0.000 0.803 227 E CB -1.239 28.443 29.700 -0.029 0.000 0.761 227 E HN 0.317 nan 8.360 nan 0.000 0.451 228 E N 0.547 120.695 120.200 -0.088 0.000 2.322 228 E HA 0.045 4.396 4.350 0.001 0.000 0.195 228 E C 0.970 177.591 176.600 0.035 0.000 1.198 228 E CA -0.199 56.178 56.400 -0.039 0.000 1.132 228 E CB 0.014 29.665 29.700 -0.082 0.000 1.213 228 E HN 0.122 nan 8.360 nan 0.000 0.450 229 L N -0.552 120.597 121.223 -0.123 0.000 2.500 229 L HA 0.058 4.399 4.340 0.001 0.000 0.219 229 L C 1.718 178.464 176.870 -0.207 0.000 1.057 229 L CA 1.102 55.857 54.840 -0.142 0.000 0.854 229 L CB 0.122 41.937 42.059 -0.407 0.000 1.078 229 L HN 0.162 nan 8.230 nan 0.000 0.480 230 H N -0.330 118.773 119.070 0.054 0.000 2.384 230 H HA 0.177 4.734 4.556 0.001 0.000 0.300 230 H C -0.779 174.597 175.328 0.080 0.000 1.057 230 H CA 0.977 57.063 56.048 0.063 0.000 1.370 230 H CB -1.645 28.139 29.762 0.037 0.000 1.417 230 H HN 0.274 nan 8.280 nan 0.000 0.527 231 P HA -0.047 nan 4.420 nan 0.000 0.228 231 P C 1.006 178.376 177.300 0.117 0.000 1.151 231 P CA 1.434 64.610 63.100 0.126 0.000 0.770 231 P CB 0.050 31.807 31.700 0.094 0.000 0.786 232 T N -2.118 112.511 114.554 0.125 0.000 3.039 232 T HA 0.181 4.532 4.350 0.001 0.000 0.250 232 T C 1.769 176.514 174.700 0.075 0.000 1.052 232 T CA 0.799 62.972 62.100 0.122 0.000 1.125 232 T CB -0.219 68.773 68.868 0.207 0.000 0.908 232 T HN 0.001 nan 8.240 nan 0.000 0.473 233 A N 1.282 124.152 122.820 0.083 0.000 2.030 233 A HA 0.106 4.427 4.320 0.001 0.000 0.215 233 A C 2.337 179.988 177.584 0.112 0.000 1.164 233 A CA 1.003 53.087 52.037 0.080 0.000 0.697 233 A CB -0.733 18.335 19.000 0.114 0.000 0.827 233 A HN 0.396 nan 8.150 nan 0.000 0.457 234 T N -0.153 114.510 114.554 0.183 0.000 2.857 234 T HA -0.070 4.280 4.350 0.001 0.000 0.266 234 T C 1.692 176.455 174.700 0.105 0.000 1.048 234 T CA 1.465 63.705 62.100 0.233 0.000 1.139 234 T CB -0.271 68.742 68.868 0.242 0.000 0.874 234 T HN 0.127 nan 8.240 nan 0.000 0.455 235 V N 1.517 121.484 119.914 0.088 0.000 3.078 235 V HA 0.004 4.125 4.120 0.001 0.000 0.265 235 V C 2.102 178.231 176.094 0.058 0.000 1.122 235 V CA 0.930 63.270 62.300 0.068 0.000 1.141 235 V CB -0.707 31.160 31.823 0.073 0.000 0.735 235 V HN 0.396 nan 8.190 nan 0.000 0.498 236 L N -0.563 120.682 121.223 0.037 0.000 2.130 236 L HA 0.100 4.441 4.340 0.001 0.000 0.200 236 L C 2.312 179.171 176.870 -0.018 0.000 1.075 236 L CA 1.077 55.935 54.840 0.029 0.000 0.768 236 L CB -0.209 41.852 42.059 0.002 0.000 0.933 236 L HN 0.021 nan 8.230 nan 0.000 0.451 237 K N 0.588 120.905 120.400 -0.139 0.000 2.574 237 K HA 0.014 4.334 4.320 0.001 0.000 0.193 237 K C 1.287 177.813 176.600 -0.123 0.000 1.035 237 K CA 0.860 56.993 56.287 -0.257 0.000 0.982 237 K CB 0.056 32.061 32.500 -0.825 0.000 0.795 237 K HN 0.513 nan 8.250 nan 0.000 0.491 238 A N 0.036 122.828 122.820 -0.046 0.000 2.011 238 A HA -0.003 4.318 4.320 0.001 0.000 0.204 238 A C 2.131 179.688 177.584 -0.045 0.000 1.520 238 A CA 0.175 52.199 52.037 -0.022 0.000 0.819 238 A CB -0.239 18.769 19.000 0.013 0.000 1.087 238 A HN 0.207 nan 8.150 nan 0.000 0.526 239 Q N -1.552 118.248 119.800 0.000 0.000 2.050 239 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 239 Q C -0.844 174.998 176.000 -0.263 0.000 0.980 239 Q CA 1.251 57.033 55.803 -0.036 0.000 0.840 239 Q CB 0.009 28.863 28.738 0.193 0.000 0.898 239 Q HN 0.488 nan 8.270 nan 0.000 0.424 240 F N -0.100 119.833 119.950 -0.028 0.000 2.949 240 F HA 0.295 4.822 4.527 0.001 0.000 0.376 240 F C -1.911 173.861 175.800 -0.046 0.000 1.205 240 F CA -2.016 55.966 58.000 -0.030 0.000 1.155 240 F CB 1.937 40.922 39.000 -0.025 0.000 1.495 240 F HN 0.044 nan 8.300 nan 0.000 0.551 241 P HA -0.098 nan 4.420 nan 0.000 0.234 241 P C 0.474 177.782 177.300 0.013 0.000 1.162 241 P CA 0.802 63.900 63.100 -0.003 0.000 0.759 241 P CB 0.277 31.959 31.700 -0.029 0.000 0.813 242 S N -0.139 115.599 115.700 0.063 0.000 2.699 242 S HA 0.270 4.740 4.470 0.001 0.000 0.251 242 S C 0.182 174.797 174.600 0.026 0.000 1.179 242 S CA -0.234 57.992 58.200 0.042 0.000 1.200 242 S CB -0.277 62.961 63.200 0.063 0.000 0.848 242 S HN -0.078 nan 8.310 nan 0.000 0.472 243 V N 1.244 121.163 119.914 0.009 0.000 2.777 243 V HA 0.653 4.774 4.120 0.001 0.000 0.306 243 V C -0.442 175.639 176.094 -0.023 0.000 1.112 243 V CA -1.108 61.187 62.300 -0.009 0.000 0.917 243 V CB 1.818 33.637 31.823 -0.007 0.000 1.018 243 V HN 0.362 nan 8.190 nan 0.000 0.426 244 A N 4.021 126.830 122.820 -0.019 0.000 2.274 244 A HA 0.749 5.069 4.320 0.001 0.000 0.309 244 A C -0.407 177.176 177.584 -0.001 0.000 1.226 244 A CA -0.434 51.598 52.037 -0.009 0.000 0.853 244 A CB 0.969 19.966 19.000 -0.005 0.000 1.146 244 A HN 0.814 nan 8.150 nan 0.000 0.518 245 V N 3.658 123.581 119.914 0.015 0.000 2.339 245 V HA 0.166 4.286 4.120 0.001 0.000 0.261 245 V C 0.517 176.636 176.094 0.041 0.000 1.058 245 V CA -0.221 62.085 62.300 0.009 0.000 0.897 245 V CB 0.288 32.120 31.823 0.015 0.000 1.052 245 V HN 0.967 nan 8.190 nan 0.000 0.480 246 E N 3.824 124.033 120.200 0.016 0.000 2.283 246 E HA 0.631 4.981 4.350 0.001 0.000 0.278 246 E C -0.225 176.380 176.600 0.008 0.000 1.027 246 E CA -0.497 55.928 56.400 0.041 0.000 0.843 246 E CB 1.288 31.007 29.700 0.031 0.000 1.062 246 E HN 0.785 nan 8.360 nan 0.000 0.401 247 A N 3.471 126.318 122.820 0.045 0.000 2.331 247 A HA 0.605 4.926 4.320 0.001 0.000 0.320 247 A C -0.756 176.852 177.584 0.041 0.000 1.138 247 A CA -0.460 51.606 52.037 0.049 0.000 0.790 247 A CB 1.754 20.832 19.000 0.130 0.000 1.206 247 A HN 0.475 nan 8.150 nan 0.000 0.470 248 S N 0.764 116.490 115.700 0.043 0.000 2.588 248 S HA 0.757 5.228 4.470 0.001 0.000 0.269 248 S C -0.472 174.150 174.600 0.037 0.000 1.157 248 S CA 0.472 58.673 58.200 0.002 0.000 0.824 248 S CB 1.499 64.699 63.200 -0.000 0.000 1.126 248 S HN 2.625 nan 8.310 nan 0.000 0.464 249 G N 0.721 109.514 108.800 -0.012 0.000 2.459 249 G HA2 0.456 4.417 3.960 0.001 0.000 0.273 249 G HA3 0.456 4.417 3.960 0.001 0.000 0.273 249 G C 0.956 175.846 174.900 -0.016 0.000 1.070 249 G CA 0.544 45.658 45.100 0.023 0.000 1.287 249 G HN 2.147 nan 8.290 nan 0.000 0.642 250 G N -0.294 108.464 108.800 -0.069 0.000 2.141 250 G HA2 -0.217 3.744 3.960 0.001 0.000 0.242 250 G HA3 -0.217 3.744 3.960 0.001 0.000 0.242 250 G C 0.665 175.433 174.900 -0.219 0.000 0.982 250 G CA 0.212 45.258 45.100 -0.090 0.000 0.662 250 G HN 1.532 nan 8.290 nan 0.000 0.527 251 I N 3.335 123.681 120.570 -0.374 0.000 2.710 251 I HA 0.100 4.271 4.170 0.001 0.000 0.307 251 I C 1.664 177.575 176.117 -0.343 0.000 1.175 251 I CA 0.658 61.582 61.300 -0.627 0.000 2.125 251 I CB -0.892 36.684 38.000 -0.706 0.000 1.576 251 I HN 0.376 nan 8.210 nan 0.000 0.995 252 T N 0.402 114.815 114.554 -0.235 0.000 2.813 252 T HA 0.058 4.409 4.350 0.001 0.000 0.297 252 T C 1.152 175.777 174.700 -0.125 0.000 1.036 252 T CA -0.739 61.279 62.100 -0.136 0.000 1.044 252 T CB 1.571 70.390 68.868 -0.081 0.000 0.993 252 T HN 0.345 nan 8.240 nan 0.000 0.535 253 L N 0.826 122.000 121.223 -0.083 0.000 2.089 253 L HA -0.095 4.246 4.340 0.001 0.000 0.213 253 L C 2.120 178.962 176.870 -0.047 0.000 1.079 253 L CA 2.307 57.110 54.840 -0.062 0.000 0.758 253 L CB -1.245 40.791 42.059 -0.038 0.000 0.891 253 L HN 0.970 nan 8.230 nan 0.000 0.433 254 D N 0.196 120.574 120.400 -0.037 0.000 2.108 254 D HA -0.242 4.398 4.640 0.001 0.000 0.190 254 D C 1.101 177.399 176.300 -0.004 0.000 0.995 254 D CA 1.797 55.787 54.000 -0.016 0.000 0.834 254 D CB -0.286 40.508 40.800 -0.010 0.000 0.967 254 D HN 0.712 nan 8.370 nan 0.000 0.446 255 N N 0.009 118.707 118.700 -0.005 0.000 2.758 255 N HA 0.091 4.831 4.740 0.001 0.000 0.293 255 N C 0.714 176.249 175.510 0.042 0.000 1.273 255 N CA -0.187 52.895 53.050 0.053 0.000 1.022 255 N CB 0.492 39.056 38.487 0.128 0.000 1.334 255 N HN 0.155 nan 8.380 nan 0.000 0.519 256 L N -0.201 121.007 121.223 -0.024 0.000 2.156 256 L HA 0.272 4.612 4.340 0.001 0.000 0.208 256 L C -0.946 175.915 176.870 -0.014 0.000 1.095 256 L CA 1.291 56.085 54.840 -0.077 0.000 0.770 256 L CB -0.681 41.317 42.059 -0.101 0.000 0.914 256 L HN 0.186 nan 8.230 nan 0.000 0.439 257 P HA -0.141 nan 4.420 nan 0.000 0.216 257 P C 0.991 178.342 177.300 0.086 0.000 1.153 257 P CA 1.113 64.235 63.100 0.037 0.000 0.844 257 P CB -0.018 31.707 31.700 0.042 0.000 0.787 258 Q N -2.109 117.777 119.800 0.144 0.000 2.594 258 Q HA -0.044 4.296 4.340 0.001 0.000 0.219 258 Q C 0.492 176.530 176.000 0.063 0.000 0.980 258 Q CA 0.929 56.807 55.803 0.124 0.000 0.962 258 Q CB -0.678 28.133 28.738 0.123 0.000 0.987 258 Q HN 0.326 nan 8.270 nan 0.000 0.553 259 F N -3.466 116.462 119.950 -0.037 0.000 2.856 259 F HA 0.171 4.699 4.527 0.001 0.000 0.338 259 F C 0.356 176.100 175.800 -0.094 0.000 1.005 259 F CA -0.725 57.237 58.000 -0.063 0.000 1.155 259 F CB 0.573 39.495 39.000 -0.130 0.000 1.010 259 F HN -0.163 nan 8.300 nan 0.000 0.587 260 C N 2.584 121.849 119.300 -0.057 0.000 2.756 260 C HA 0.572 5.032 4.460 0.001 0.000 0.504 260 C C 1.340 176.392 174.990 0.103 0.000 1.028 260 C CA -0.841 57.988 59.018 -0.315 0.000 1.167 260 C CB -2.104 25.254 27.740 -0.637 0.000 1.444 260 C HN 0.408 nan 8.230 nan 0.000 0.577 261 G N 2.412 111.361 108.800 0.248 0.000 2.528 261 G HA2 0.366 4.327 3.960 0.001 0.000 0.289 261 G HA3 0.366 4.327 3.960 0.001 0.000 0.289 261 G C -1.402 173.602 174.900 0.173 0.000 1.192 261 G CA -0.766 44.404 45.100 0.116 0.000 0.921 261 G HN 0.270 nan 8.290 nan 0.000 0.512 262 P HA -0.068 nan 4.420 nan 0.000 0.224 262 P C 0.155 177.411 177.300 -0.073 0.000 1.142 262 P CA 1.244 64.286 63.100 -0.096 0.000 0.778 262 P CB 0.012 31.545 31.700 -0.278 0.000 0.764 263 H N -1.253 117.912 119.070 0.159 0.000 2.597 263 H HA 0.263 4.820 4.556 0.001 0.000 0.225 263 H C -0.593 174.854 175.328 0.199 0.000 1.422 263 H CA -0.495 55.643 56.048 0.150 0.000 1.335 263 H CB 0.399 30.227 29.762 0.110 0.000 1.783 263 H HN -0.102 nan 8.280 nan 0.000 0.513 264 I N 1.745 122.560 120.570 0.408 0.000 2.719 264 I HA 0.023 4.194 4.170 0.001 0.000 0.275 264 I C 0.408 176.830 176.117 0.509 0.000 1.228 264 I CA -0.334 61.204 61.300 0.397 0.000 1.035 264 I CB 1.089 39.317 38.000 0.380 0.000 1.286 264 I HN 0.499 nan 8.210 nan 0.000 0.531 265 D N 2.542 123.111 120.400 0.282 0.000 2.133 265 D HA -0.080 4.560 4.640 0.001 0.000 0.195 265 D C 0.730 177.211 176.300 0.303 0.000 0.997 265 D CA 1.693 55.800 54.000 0.179 0.000 0.840 265 D CB 0.833 41.668 40.800 0.058 0.000 0.947 265 D HN 0.194 nan 8.370 nan 0.000 0.452 266 V N 0.562 120.669 119.914 0.322 0.000 2.876 266 V HA 0.427 4.548 4.120 0.001 0.000 0.312 266 V C -0.064 176.181 176.094 0.253 0.000 1.085 266 V CA -0.682 61.817 62.300 0.331 0.000 0.945 266 V CB 2.933 34.864 31.823 0.179 0.000 1.017 266 V HN -0.090 nan 8.190 nan 0.000 0.428 267 I N 2.838 123.522 120.570 0.190 0.000 2.719 267 I HA 0.208 4.378 4.170 0.001 0.000 0.275 267 I C 0.135 176.249 176.117 -0.004 0.000 1.228 267 I CA -0.119 61.187 61.300 0.010 0.000 1.035 267 I CB 1.579 39.453 38.000 -0.210 0.000 1.286 267 I HN 0.697 nan 8.210 nan 0.000 0.531 268 S N 5.167 120.876 115.700 0.014 0.000 2.499 268 S HA 0.683 5.154 4.470 0.001 0.000 0.275 268 S C -0.364 174.214 174.600 -0.036 0.000 1.257 268 S CA -0.617 57.586 58.200 0.005 0.000 1.050 268 S CB 1.106 64.319 63.200 0.023 0.000 0.937 268 S HN 0.450 nan 8.310 nan 0.000 0.490 269 M N 3.510 123.084 119.600 -0.043 0.000 2.227 269 M HA 0.442 4.923 4.480 0.001 0.000 0.335 269 M C 1.301 177.580 176.300 -0.035 0.000 1.053 269 M CA -0.533 54.727 55.300 -0.065 0.000 0.973 269 M CB 1.918 34.464 32.600 -0.090 0.000 1.623 269 M HN 0.865 nan 8.290 nan 0.000 0.434 270 G N 2.810 111.591 108.800 -0.033 0.000 2.598 270 G HA2 -0.052 3.909 3.960 0.001 0.000 0.215 270 G HA3 -0.052 3.909 3.960 0.001 0.000 0.215 270 G C 1.147 176.039 174.900 -0.015 0.000 1.131 270 G CA 0.376 45.468 45.100 -0.014 0.000 0.785 270 G HN 0.585 nan 8.290 nan 0.000 0.539 271 M N 0.209 119.791 119.600 -0.030 0.000 2.562 271 M HA 0.250 4.731 4.480 0.001 0.000 0.257 271 M C 2.209 178.498 176.300 -0.017 0.000 1.099 271 M CA 0.341 55.624 55.300 -0.027 0.000 1.099 271 M CB -0.560 32.014 32.600 -0.044 0.000 1.427 271 M HN 0.218 nan 8.290 nan 0.000 0.489 272 L N 0.028 121.242 121.223 -0.015 0.000 2.141 272 L HA -0.164 4.176 4.340 0.001 0.000 0.209 272 L C 2.166 179.043 176.870 0.011 0.000 1.094 272 L CA 1.693 56.530 54.840 -0.005 0.000 0.763 272 L CB -0.512 41.544 42.059 -0.005 0.000 0.908 272 L HN 0.414 nan 8.230 nan 0.000 0.437 273 T N -6.072 108.492 114.554 0.017 0.000 3.003 273 T HA 0.095 4.446 4.350 0.001 0.000 0.261 273 T C 1.382 176.101 174.700 0.031 0.000 1.003 273 T CA -0.286 61.834 62.100 0.033 0.000 0.917 273 T CB 0.447 69.342 68.868 0.044 0.000 1.084 273 T HN 0.255 nan 8.240 nan 0.000 0.522 274 Q N 0.492 120.302 119.800 0.017 0.000 2.350 274 Q HA 0.512 4.852 4.340 0.001 0.000 0.225 274 Q C 1.394 177.397 176.000 0.005 0.000 0.878 274 Q CA 0.415 56.225 55.803 0.012 0.000 0.935 274 Q CB 0.757 29.499 28.738 0.007 0.000 1.099 274 Q HN 0.566 nan 8.270 nan 0.000 0.527 275 A N 0.492 123.314 122.820 0.003 0.000 2.594 275 A HA 0.588 4.908 4.320 0.001 0.000 0.292 275 A C 0.033 177.618 177.584 0.002 0.000 1.026 275 A CA -0.274 51.762 52.037 -0.001 0.000 0.983 275 A CB 0.552 19.547 19.000 -0.009 0.000 1.233 275 A HN 0.135 nan 8.150 nan 0.000 0.519 276 A N 1.585 124.411 122.820 0.011 0.000 2.280 276 A HA 0.667 4.987 4.320 0.001 0.000 0.320 276 A C -2.619 174.979 177.584 0.022 0.000 1.366 276 A CA -1.257 50.790 52.037 0.016 0.000 0.938 276 A CB -0.289 18.726 19.000 0.025 0.000 1.157 276 A HN 0.240 nan 8.150 nan 0.000 0.536 277 P HA 0.337 nan 4.420 nan 0.000 0.269 277 P C 0.162 177.482 177.300 0.034 0.000 1.209 277 P CA 0.011 63.122 63.100 0.018 0.000 0.776 277 P CB 0.838 32.543 31.700 0.009 0.000 0.876 278 A N 3.090 125.935 122.820 0.042 0.000 2.386 278 A HA 0.353 4.674 4.320 0.001 0.000 0.248 278 A C 0.096 177.719 177.584 0.066 0.000 1.082 278 A CA -0.392 51.690 52.037 0.075 0.000 0.789 278 A CB -0.226 18.820 19.000 0.077 0.000 1.025 278 A HN 0.515 nan 8.150 nan 0.000 0.490 279 L N 0.953 122.234 121.223 0.096 0.000 2.421 279 L HA 0.269 4.609 4.340 0.001 0.000 0.263 279 L C 0.227 177.073 176.870 -0.040 0.000 1.122 279 L CA -0.783 54.042 54.840 -0.026 0.000 0.804 279 L CB 0.591 42.566 42.059 -0.139 0.000 1.150 279 L HN 0.653 nan 8.230 nan 0.000 0.457 280 D N 0.966 121.270 120.400 -0.160 0.000 2.308 280 D HA 0.407 5.047 4.640 0.001 0.000 0.251 280 D C -1.129 175.049 176.300 -0.203 0.000 1.127 280 D CA 0.252 54.205 54.000 -0.078 0.000 0.876 280 D CB 0.701 41.470 40.800 -0.051 0.000 1.176 280 D HN 0.136 nan 8.370 nan 0.000 0.446 281 F N 0.461 120.481 119.950 0.116 0.000 2.626 281 F HA 0.382 4.909 4.527 0.001 0.000 0.311 281 F C 0.287 176.188 175.800 0.168 0.000 1.088 281 F CA -0.601 57.490 58.000 0.151 0.000 0.949 281 F CB 2.106 41.196 39.000 0.149 0.000 1.322 281 F HN 0.254 nan 8.300 nan 0.000 0.461 282 S N 1.284 117.252 115.700 0.446 0.000 2.607 282 S HA 0.812 5.283 4.470 0.001 0.000 0.273 282 S C -2.126 172.681 174.600 0.345 0.000 1.148 282 S CA -0.789 57.617 58.200 0.343 0.000 0.833 282 S CB 2.122 65.502 63.200 0.301 0.000 1.130 282 S HN 0.642 nan 8.310 nan 0.000 0.470 283 L N 1.372 122.760 121.223 0.276 0.000 2.427 283 L HA 0.556 4.896 4.340 0.001 0.000 0.264 283 L C -1.092 175.904 176.870 0.209 0.000 0.989 283 L CA -0.224 54.746 54.840 0.216 0.000 0.865 283 L CB 1.153 43.318 42.059 0.177 0.000 1.209 283 L HN 0.778 nan 8.230 nan 0.000 0.430 284 K N 5.451 126.024 120.400 0.290 0.000 2.234 284 K HA 0.387 4.708 4.320 0.001 0.000 0.277 284 K C -0.706 176.001 176.600 0.179 0.000 1.038 284 K CA -0.658 55.800 56.287 0.284 0.000 0.888 284 K CB 1.884 34.655 32.500 0.451 0.000 1.091 284 K HN 0.543 nan 8.250 nan 0.000 0.467 285 L N 5.098 126.366 121.223 0.075 0.000 2.361 285 L HA 0.147 4.488 4.340 0.001 0.000 0.278 285 L C -0.154 176.732 176.870 0.028 0.000 1.113 285 L CA -0.310 54.486 54.840 -0.072 0.000 0.849 285 L CB 0.084 42.115 42.059 -0.047 0.000 1.155 285 L HN 0.646 nan 8.230 nan 0.000 0.452 286 F N 3.355 123.345 119.950 0.067 0.000 2.923 286 F HA 0.784 5.312 4.527 0.001 0.000 0.314 286 F C -0.034 175.796 175.800 0.050 0.000 1.196 286 F CA -0.690 57.355 58.000 0.075 0.000 1.320 286 F CB -0.213 38.849 39.000 0.103 0.000 0.953 286 F HN 0.380 nan 8.300 nan 0.000 0.505 287 A N 1.126 124.001 122.820 0.092 0.000 1.724 287 A HA 0.441 4.761 4.320 0.001 0.000 0.238 287 A C -1.806 175.775 177.584 -0.004 0.000 0.903 287 A CA -0.999 51.087 52.037 0.083 0.000 0.652 287 A CB 0.212 19.311 19.000 0.164 0.000 0.679 287 A HN 0.253 nan 8.150 nan 0.000 0.326 288 K N 1.657 122.066 120.400 0.015 0.000 2.443 288 K HA 0.824 5.145 4.320 0.001 0.000 0.252 288 K C -0.723 175.884 176.600 0.012 0.000 0.933 288 K CA 0.029 56.317 56.287 0.001 0.000 0.792 288 K CB 1.957 34.461 32.500 0.006 0.000 1.185 288 K HN 1.096 nan 8.250 nan 0.000 0.425 289 E N 0.000 120.204 120.200 0.007 0.000 2.725 289 E HA 0.000 4.351 4.350 0.001 0.000 0.291 289 E CA 0.000 56.406 56.400 0.011 0.000 0.976 289 E CB 0.000 29.710 29.700 0.017 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440