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 1ib6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IICSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGQEFV NK 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 3.540 123.947 120.400 0.011 0.000 2.244 2 K HA 0.889 5.207 4.320 -0.003 0.000 0.260 2 K C -1.692 174.920 176.600 0.021 0.000 0.951 2 K CA -0.645 55.654 56.287 0.020 0.000 0.826 2 K CB 1.598 34.112 32.500 0.024 0.000 1.108 2 K HN 0.500 nan 8.250 nan 0.000 0.433 3 V N 2.714 122.644 119.914 0.027 0.000 2.555 3 V HA 0.701 4.819 4.120 -0.003 0.000 0.302 3 V C -0.540 175.583 176.094 0.048 0.000 1.038 3 V CA -0.937 61.381 62.300 0.029 0.000 0.887 3 V CB 1.396 33.231 31.823 0.020 0.000 0.991 3 V HN 0.933 nan 8.190 nan 0.000 0.434 4 A N 4.131 126.983 122.820 0.053 0.000 2.331 4 A HA 0.856 5.174 4.320 -0.003 0.000 0.320 4 A C -0.887 176.744 177.584 0.080 0.000 1.138 4 A CA -0.557 51.524 52.037 0.073 0.000 0.790 4 A CB 1.597 20.632 19.000 0.057 0.000 1.206 4 A HN 0.671 nan 8.150 nan 0.000 0.470 5 V N 3.881 123.854 119.914 0.099 0.000 2.384 5 V HA 0.357 4.475 4.120 -0.003 0.000 0.287 5 V C -0.353 175.820 176.094 0.131 0.000 1.020 5 V CA -0.246 62.109 62.300 0.091 0.000 0.850 5 V CB 1.142 33.004 31.823 0.066 0.000 0.987 5 V HN 0.742 nan 8.190 nan 0.000 0.436 6 L N 4.565 125.867 121.223 0.131 0.000 2.280 6 L HA 0.726 5.064 4.340 -0.003 0.000 0.287 6 L C 0.969 177.908 176.870 0.115 0.000 1.023 6 L CA -0.214 54.746 54.840 0.200 0.000 0.819 6 L CB 1.315 43.492 42.059 0.195 0.000 1.212 6 L HN 0.931 nan 8.230 nan 0.000 0.420 7 G N 2.220 111.062 108.800 0.071 0.000 2.215 7 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.198 7 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.198 7 G C 0.667 175.560 174.900 -0.011 0.000 1.047 7 G CA 0.026 45.128 45.100 0.003 0.000 0.747 7 G HN 0.806 nan 8.290 nan 0.000 0.495 8 A N -0.584 122.229 122.820 -0.012 0.000 2.168 8 A HA 0.559 4.878 4.320 -0.003 0.000 0.215 8 A C 2.455 180.020 177.584 -0.032 0.000 1.152 8 A CA 1.915 53.946 52.037 -0.010 0.000 0.716 8 A CB -0.175 18.831 19.000 0.010 0.000 0.794 8 A HN 1.796 nan 8.150 nan 0.000 0.465 9 A N -0.445 122.343 122.820 -0.054 0.000 2.178 9 A HA 0.470 4.788 4.320 -0.003 0.000 0.211 9 A C 1.475 179.034 177.584 -0.042 0.000 1.157 9 A CA 0.726 52.730 52.037 -0.054 0.000 0.780 9 A CB -0.631 18.326 19.000 -0.072 0.000 0.828 9 A HN 0.600 nan 8.150 nan 0.000 0.476 10 G N -1.521 107.257 108.800 -0.036 0.000 2.553 10 G HA2 0.384 4.342 3.960 -0.003 0.000 0.278 10 G HA3 0.384 4.342 3.960 -0.003 0.000 0.278 10 G C 1.112 175.998 174.900 -0.023 0.000 1.349 10 G CA 0.073 45.155 45.100 -0.029 0.000 1.037 10 G HN 0.370 nan 8.290 nan 0.000 0.508 11 G N -0.706 108.083 108.800 -0.020 0.000 2.433 11 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.216 11 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.216 11 G C 1.699 176.590 174.900 -0.015 0.000 1.186 11 G CA 0.963 46.053 45.100 -0.016 0.000 0.779 11 G HN 0.477 nan 8.290 nan 0.000 0.543 12 I N 1.309 121.869 120.570 -0.016 0.000 2.252 12 I HA -0.055 4.114 4.170 -0.003 0.000 0.245 12 I C 3.113 179.223 176.117 -0.012 0.000 1.102 12 I CA 0.901 62.191 61.300 -0.016 0.000 1.385 12 I CB -0.579 37.409 38.000 -0.021 0.000 1.064 12 I HN 0.240 nan 8.210 nan 0.000 0.414 13 G N 0.319 109.111 108.800 -0.012 0.000 2.476 13 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 13 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 13 G C 1.591 176.486 174.900 -0.008 0.000 1.164 13 G CA 0.646 45.741 45.100 -0.007 0.000 0.768 13 G HN 0.427 nan 8.290 nan 0.000 0.560 14 Q N 0.057 119.849 119.800 -0.014 0.000 2.123 14 Q HA 0.107 4.446 4.340 -0.003 0.000 0.199 14 Q C 3.039 179.032 176.000 -0.012 0.000 0.966 14 Q CA 0.941 56.734 55.803 -0.016 0.000 0.845 14 Q CB -0.201 28.525 28.738 -0.021 0.000 0.907 14 Q HN 0.483 nan 8.270 nan 0.000 0.439 15 A N 1.419 124.233 122.820 -0.010 0.000 1.877 15 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 15 A C 2.050 179.630 177.584 -0.005 0.000 1.186 15 A CA 0.882 52.914 52.037 -0.008 0.000 0.620 15 A CB -0.787 18.208 19.000 -0.009 0.000 0.822 15 A HN 0.350 nan 8.150 nan 0.000 0.443 16 L N -0.627 120.594 121.223 -0.003 0.000 2.012 16 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 16 L C 2.912 179.784 176.870 0.004 0.000 1.073 16 L CA 1.764 56.605 54.840 0.003 0.000 0.748 16 L CB -0.552 41.511 42.059 0.007 0.000 0.891 16 L HN 0.447 nan 8.230 nan 0.000 0.431 17 A N -0.533 122.288 122.820 0.002 0.000 1.972 17 A HA -0.213 4.105 4.320 -0.003 0.000 0.219 17 A C 2.224 179.807 177.584 -0.003 0.000 1.169 17 A CA 1.365 53.403 52.037 0.002 0.000 0.635 17 A CB -0.596 18.403 19.000 -0.002 0.000 0.810 17 A HN 0.528 nan 8.150 nan 0.000 0.446 18 L N -0.575 120.645 121.223 -0.006 0.000 2.027 18 L HA -0.106 4.232 4.340 -0.003 0.000 0.206 18 L C 2.435 179.303 176.870 -0.003 0.000 1.074 18 L CA 1.366 56.202 54.840 -0.006 0.000 0.745 18 L CB -0.331 41.724 42.059 -0.007 0.000 0.898 18 L HN 0.422 nan 8.230 nan 0.000 0.433 19 L N -0.502 120.720 121.223 -0.002 0.000 2.017 19 L HA -0.275 4.064 4.340 -0.003 0.000 0.208 19 L C 2.596 179.465 176.870 -0.002 0.000 1.073 19 L CA 1.156 55.995 54.840 -0.002 0.000 0.745 19 L CB -0.506 41.553 42.059 -0.001 0.000 0.894 19 L HN 0.314 nan 8.230 nan 0.000 0.432 20 L N -0.087 121.136 121.223 0.000 0.000 2.046 20 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 20 L C 2.697 179.567 176.870 0.000 0.000 1.077 20 L CA 1.117 55.957 54.840 0.000 0.000 0.747 20 L CB -0.480 41.582 42.059 0.005 0.000 0.896 20 L HN 0.220 nan 8.230 nan 0.000 0.432 21 K N 0.611 121.012 120.400 0.001 0.000 2.152 21 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 21 K C 1.821 178.421 176.600 0.001 0.000 1.048 21 K CA 2.146 58.433 56.287 0.001 0.000 0.933 21 K CB -0.451 32.048 32.500 -0.002 0.000 0.721 21 K HN 0.432 nan 8.250 nan 0.000 0.447 22 T N -3.115 111.440 114.554 0.000 0.000 3.060 22 T HA 0.136 4.484 4.350 -0.003 0.000 0.249 22 T C 1.343 176.042 174.700 -0.002 0.000 1.079 22 T CA 0.123 62.224 62.100 0.000 0.000 1.013 22 T CB 0.121 68.989 68.868 0.000 0.000 0.975 22 T HN 0.301 nan 8.240 nan 0.000 0.518 23 Q N -0.141 119.656 119.800 -0.004 0.000 2.179 23 Q HA 0.438 4.776 4.340 -0.003 0.000 0.244 23 Q C -0.004 175.991 176.000 -0.010 0.000 0.808 23 Q CA -0.270 55.529 55.803 -0.007 0.000 0.955 23 Q CB 0.759 29.492 28.738 -0.009 0.000 1.141 23 Q HN 0.426 nan 8.270 nan 0.000 0.485 24 L N 3.409 124.628 121.223 -0.008 0.000 2.461 24 L HA 0.152 4.491 4.340 -0.003 0.000 0.272 24 L C -1.957 174.908 176.870 -0.009 0.000 1.197 24 L CA -1.683 53.151 54.840 -0.011 0.000 0.836 24 L CB 0.016 42.072 42.059 -0.006 0.000 1.105 24 L HN -0.077 nan 8.230 nan 0.000 0.477 25 P HA 0.026 nan 4.420 nan 0.000 0.268 25 P C -0.697 176.601 177.300 -0.004 0.000 1.208 25 P CA -0.273 62.822 63.100 -0.009 0.000 0.777 25 P CB 0.384 32.077 31.700 -0.012 0.000 0.875 26 S N 0.878 116.576 115.700 -0.003 0.000 2.558 26 S HA 0.339 4.807 4.470 -0.003 0.000 0.288 26 S C 1.572 176.173 174.600 0.001 0.000 1.318 26 S CA 0.903 59.103 58.200 0.000 0.000 1.056 26 S CB -0.245 62.956 63.200 0.001 0.000 0.853 26 S HN 0.934 nan 8.310 nan 0.000 0.505 27 G N 2.172 110.975 108.800 0.004 0.000 2.254 27 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.225 27 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.225 27 G C 0.286 175.190 174.900 0.007 0.000 1.003 27 G CA 0.018 45.121 45.100 0.005 0.000 0.622 27 G HN 0.756 nan 8.290 nan 0.000 0.507 28 S N 0.738 116.441 115.700 0.005 0.000 2.576 28 S HA 0.470 4.938 4.470 -0.003 0.000 0.272 28 S C 0.146 174.754 174.600 0.014 0.000 1.352 28 S CA 0.257 58.461 58.200 0.007 0.000 1.021 28 S CB 1.560 64.761 63.200 0.002 0.000 0.887 28 S HN 0.502 nan 8.310 nan 0.000 0.542 29 E N 0.143 120.354 120.200 0.019 0.000 2.238 29 E HA 0.539 4.888 4.350 -0.003 0.000 0.267 29 E C -1.561 175.061 176.600 0.035 0.000 0.887 29 E CA -0.700 55.718 56.400 0.029 0.000 0.769 29 E CB 1.589 31.311 29.700 0.036 0.000 1.187 29 E HN 0.289 nan 8.360 nan 0.000 0.416 30 L N 2.757 124.006 121.223 0.043 0.000 2.376 30 L HA 0.419 4.757 4.340 -0.003 0.000 0.275 30 L C -1.171 175.747 176.870 0.080 0.000 0.987 30 L CA -0.275 54.595 54.840 0.050 0.000 0.828 30 L CB 1.715 43.793 42.059 0.032 0.000 1.249 30 L HN 0.479 nan 8.230 nan 0.000 0.409 31 S N 5.425 121.194 115.700 0.114 0.000 2.473 31 S HA 0.819 5.287 4.470 -0.003 0.000 0.307 31 S C -0.743 173.976 174.600 0.198 0.000 1.094 31 S CA -0.812 57.507 58.200 0.199 0.000 1.070 31 S CB 1.208 64.577 63.200 0.282 0.000 1.019 31 S HN 0.579 nan 8.310 nan 0.000 0.480 32 L N 3.327 124.676 121.223 0.209 0.000 2.325 32 L HA 0.666 5.004 4.340 -0.003 0.000 0.278 32 L C -0.996 176.059 176.870 0.308 0.000 1.023 32 L CA -0.988 53.959 54.840 0.179 0.000 0.811 32 L CB 1.394 43.491 42.059 0.064 0.000 1.249 32 L HN 0.867 nan 8.230 nan 0.000 0.431 33 Y N 2.252 122.628 120.300 0.128 0.000 2.513 33 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 33 Y C -1.560 174.382 175.900 0.070 0.000 1.055 33 Y CA -0.778 57.401 58.100 0.131 0.000 1.020 33 Y CB 1.905 40.432 38.460 0.112 0.000 1.301 33 Y HN 0.623 nan 8.280 nan 0.000 0.453 34 D N 4.544 124.292 120.400 -1.087 0.000 2.706 34 D HA 0.126 4.764 4.640 -0.003 0.000 0.227 34 D C 0.494 176.352 176.300 -0.737 0.000 1.233 34 D CA -0.209 53.343 54.000 -0.746 0.000 0.768 34 D CB 1.379 42.006 40.800 -0.289 0.000 1.490 34 D HN 0.726 nan 8.370 nan 0.000 0.458 35 I N 0.192 120.504 120.570 -0.429 0.000 2.361 35 I HA 0.107 4.275 4.170 -0.003 0.000 0.251 35 I C 1.229 177.257 176.117 -0.148 0.000 1.133 35 I CA 0.553 61.724 61.300 -0.215 0.000 1.413 35 I CB -0.439 37.518 38.000 -0.071 0.000 1.073 35 I HN 0.303 nan 8.210 nan 0.000 0.424 36 A N 2.457 125.192 122.820 -0.142 0.000 2.540 36 A HA 0.190 4.508 4.320 -0.003 0.000 0.239 36 A C -1.309 176.223 177.584 -0.087 0.000 1.061 36 A CA -0.753 51.228 52.037 -0.093 0.000 0.758 36 A CB -0.473 18.477 19.000 -0.083 0.000 0.991 36 A HN 0.230 nan 8.150 nan 0.000 0.502 37 P HA -0.082 nan 4.420 nan 0.000 0.230 37 P C 1.223 178.494 177.300 -0.049 0.000 1.158 37 P CA 0.493 63.566 63.100 -0.044 0.000 0.769 37 P CB 0.109 31.792 31.700 -0.029 0.000 0.807 38 V N -0.572 119.310 119.914 -0.054 0.000 2.809 38 V HA -0.173 3.946 4.120 -0.003 0.000 0.256 38 V C 1.791 177.846 176.094 -0.066 0.000 1.080 38 V CA 2.268 64.536 62.300 -0.054 0.000 1.102 38 V CB -1.451 30.343 31.823 -0.049 0.000 0.705 38 V HN 0.155 nan 8.190 nan 0.000 0.475 39 T N 1.372 115.879 114.554 -0.077 0.000 2.624 39 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 39 T C -0.082 174.562 174.700 -0.094 0.000 1.041 39 T CA 2.360 64.408 62.100 -0.086 0.000 1.159 39 T CB -1.482 67.324 68.868 -0.104 0.000 0.863 39 T HN 0.487 nan 8.240 nan 0.000 0.434 40 P HA -0.005 nan 4.420 nan 0.000 0.218 40 P C 1.690 178.915 177.300 -0.124 0.000 1.148 40 P CA 1.161 64.177 63.100 -0.140 0.000 0.822 40 P CB -0.468 31.156 31.700 -0.126 0.000 0.784 41 G N -0.648 108.094 108.800 -0.096 0.000 2.448 41 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.218 41 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.218 41 G C 1.559 176.397 174.900 -0.103 0.000 1.135 41 G CA 0.326 45.370 45.100 -0.094 0.000 0.784 41 G HN 0.149 nan 8.290 nan 0.000 0.543 42 V N 1.384 121.244 119.914 -0.091 0.000 2.358 42 V HA -0.116 4.003 4.120 -0.003 0.000 0.246 42 V C 3.276 179.310 176.094 -0.100 0.000 1.047 42 V CA 1.973 64.223 62.300 -0.083 0.000 1.035 42 V CB -0.695 31.089 31.823 -0.065 0.000 0.658 42 V HN 0.458 nan 8.190 nan 0.000 0.452 43 A N -0.101 122.654 122.820 -0.110 0.000 1.858 43 A HA -0.167 4.151 4.320 -0.003 0.000 0.216 43 A C 2.382 179.874 177.584 -0.153 0.000 1.190 43 A CA 2.073 54.039 52.037 -0.118 0.000 0.617 43 A CB -0.847 18.067 19.000 -0.143 0.000 0.827 43 A HN 0.308 nan 8.150 nan 0.000 0.443 44 V N 1.008 120.816 119.914 -0.177 0.000 2.380 44 V HA -0.290 3.828 4.120 -0.003 0.000 0.251 44 V C 2.432 178.263 176.094 -0.438 0.000 1.063 44 V CA 2.488 64.639 62.300 -0.248 0.000 1.055 44 V CB -0.849 30.857 31.823 -0.194 0.000 0.657 44 V HN 0.696 nan 8.190 nan 0.000 0.455 45 D N 0.227 120.445 120.400 -0.305 0.000 2.084 45 D HA -0.161 4.477 4.640 -0.003 0.000 0.194 45 D C 2.051 178.213 176.300 -0.229 0.000 0.990 45 D CA 1.592 55.425 54.000 -0.278 0.000 0.826 45 D CB -0.247 40.472 40.800 -0.134 0.000 0.971 45 D HN 0.391 nan 8.370 nan 0.000 0.453 46 L N 0.610 121.745 121.223 -0.147 0.000 2.191 46 L HA -0.142 4.196 4.340 -0.003 0.000 0.212 46 L C 2.507 179.340 176.870 -0.062 0.000 1.103 46 L CA 1.295 56.088 54.840 -0.080 0.000 0.769 46 L CB -0.460 41.565 42.059 -0.057 0.000 0.908 46 L HN 0.121 nan 8.230 nan 0.000 0.438 47 S N -1.932 113.702 115.700 -0.110 0.000 2.507 47 S HA -0.183 4.285 4.470 -0.003 0.000 0.235 47 S C 1.453 176.111 174.600 0.096 0.000 0.988 47 S CA 0.678 58.859 58.200 -0.031 0.000 0.944 47 S CB -0.700 62.470 63.200 -0.049 0.000 0.762 47 S HN 0.581 nan 8.310 nan 0.000 0.526 48 H N -0.040 119.021 119.070 -0.015 0.000 2.539 48 H HA 0.384 4.939 4.556 -0.003 0.000 0.267 48 H C -0.098 175.224 175.328 -0.010 0.000 0.982 48 H CA -0.366 55.675 56.048 -0.012 0.000 1.146 48 H CB 0.149 29.904 29.762 -0.013 0.000 1.382 48 H HN 0.409 nan 8.280 nan 0.000 0.577 49 I N 3.442 124.071 120.570 0.097 0.000 2.352 49 I HA 0.096 4.264 4.170 -0.003 0.000 0.290 49 I C -1.976 174.165 176.117 0.039 0.000 1.036 49 I CA -2.210 59.121 61.300 0.052 0.000 1.336 49 I CB 1.285 39.302 38.000 0.028 0.000 1.407 49 I HN -0.090 nan 8.210 nan 0.000 0.497 50 P HA 0.063 nan 4.420 nan 0.000 0.241 50 P C -0.501 176.807 177.300 0.013 0.000 1.760 50 P CA -0.056 63.055 63.100 0.019 0.000 1.081 50 P CB -0.610 31.096 31.700 0.011 0.000 1.975 51 T N -2.598 111.964 114.554 0.014 0.000 2.893 51 T HA 0.638 4.987 4.350 -0.003 0.000 0.291 51 T C 0.346 175.052 174.700 0.010 0.000 1.028 51 T CA -1.093 61.012 62.100 0.009 0.000 0.995 51 T CB 1.803 70.675 68.868 0.007 0.000 1.051 51 T HN 0.031 nan 8.240 nan 0.000 0.470 52 A N 2.059 124.884 122.820 0.007 0.000 2.958 52 A HA 0.543 4.862 4.320 -0.003 0.000 0.247 52 A C 0.105 177.694 177.584 0.008 0.000 1.679 52 A CA -0.421 51.621 52.037 0.008 0.000 1.345 52 A CB -1.153 17.850 19.000 0.006 0.000 1.013 52 A HN 0.771 nan 8.150 nan 0.000 0.641 53 V N 1.221 121.141 119.914 0.010 0.000 2.443 53 V HA 0.219 4.337 4.120 -0.003 0.000 0.293 53 V C 0.167 176.269 176.094 0.013 0.000 1.021 53 V CA -0.845 61.461 62.300 0.010 0.000 0.848 53 V CB 1.663 33.491 31.823 0.008 0.000 0.998 53 V HN 0.670 nan 8.190 nan 0.000 0.424 54 K N 5.169 125.578 120.400 0.016 0.000 2.322 54 K HA 0.593 4.911 4.320 -0.003 0.000 0.283 54 K C -0.952 175.659 176.600 0.020 0.000 1.042 54 K CA -0.233 56.065 56.287 0.018 0.000 0.958 54 K CB 1.027 33.541 32.500 0.023 0.000 0.984 54 K HN 0.698 nan 8.250 nan 0.000 0.473 55 I N 3.344 123.919 120.570 0.008 0.000 2.545 55 I HA 0.381 4.549 4.170 -0.003 0.000 0.292 55 I C -1.429 174.671 176.117 -0.027 0.000 1.040 55 I CA -0.552 60.748 61.300 0.001 0.000 1.068 55 I CB 1.452 39.444 38.000 -0.013 0.000 1.251 55 I HN 0.652 nan 8.210 nan 0.000 0.424 56 K N 4.452 124.835 120.400 -0.030 0.000 2.477 56 K HA 0.712 5.030 4.320 -0.003 0.000 0.255 56 K C -0.967 175.480 176.600 -0.256 0.000 0.952 56 K CA -0.955 55.239 56.287 -0.155 0.000 0.826 56 K CB 2.303 34.750 32.500 -0.090 0.000 1.331 56 K HN 0.748 nan 8.250 nan 0.000 0.437 57 G N 1.314 109.796 108.800 -0.530 0.000 2.519 57 G HA2 0.791 4.749 3.960 -0.003 0.000 0.307 57 G HA3 0.791 4.749 3.960 -0.003 0.000 0.307 57 G C -1.487 172.929 174.900 -0.806 0.000 1.266 57 G CA -0.465 44.376 45.100 -0.431 0.000 0.970 57 G HN 0.324 nan 8.290 nan 0.000 0.481 58 F N -0.095 119.893 119.950 0.063 0.000 2.591 58 F HA 0.721 5.246 4.527 -0.003 0.000 0.309 58 F C 0.406 176.239 175.800 0.054 0.000 1.098 58 F CA -0.731 57.332 58.000 0.105 0.000 0.937 58 F CB 2.675 41.800 39.000 0.209 0.000 1.250 58 F HN 0.570 nan 8.300 nan 0.000 0.447 59 S N 0.469 116.295 115.700 0.209 0.000 2.823 59 S HA 0.934 5.402 4.470 -0.003 0.000 0.316 59 S C -0.278 174.422 174.600 0.166 0.000 1.116 59 S CA 0.094 58.326 58.200 0.053 0.000 0.911 59 S CB 1.619 64.819 63.200 0.001 0.000 1.276 59 S HN 1.672 nan 8.310 nan 0.000 0.565 60 G N 1.019 109.877 108.800 0.097 0.000 2.661 60 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.685 60 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.685 60 G C 0.066 175.101 174.900 0.223 0.000 1.298 60 G CA 0.278 45.466 45.100 0.147 0.000 0.855 60 G HN 0.912 nan 8.290 nan 0.000 0.560 61 E N -0.615 119.683 120.200 0.164 0.000 2.371 61 E HA 0.135 4.483 4.350 -0.003 0.000 0.194 61 E C 0.507 177.191 176.600 0.139 0.000 1.012 61 E CA 0.793 57.289 56.400 0.160 0.000 0.860 61 E CB 0.328 30.078 29.700 0.084 0.000 0.811 61 E HN 0.466 nan 8.360 nan 0.000 0.502 62 D N 0.079 120.539 120.400 0.100 0.000 2.256 62 D HA 0.328 4.966 4.640 -0.003 0.000 0.240 62 D C -0.152 176.025 176.300 -0.205 0.000 1.062 62 D CA -0.522 53.455 54.000 -0.038 0.000 0.832 62 D CB 1.782 42.566 40.800 -0.026 0.000 1.135 62 D HN 0.074 nan 8.370 nan 0.000 0.484 63 A N 2.891 125.425 122.820 -0.477 0.000 2.387 63 A HA 0.124 4.443 4.320 -0.003 0.000 0.234 63 A C 1.768 179.061 177.584 -0.485 0.000 1.253 63 A CA 0.043 51.569 52.037 -0.852 0.000 0.894 63 A CB -0.236 18.004 19.000 -1.266 0.000 0.963 63 A HN 0.636 nan 8.150 nan 0.000 0.508 64 T N 2.191 116.554 114.554 -0.319 0.000 2.624 64 T HA -0.126 4.223 4.350 -0.003 0.000 0.268 64 T C -0.280 174.233 174.700 -0.311 0.000 1.041 64 T CA 2.125 64.075 62.100 -0.249 0.000 1.159 64 T CB -1.070 67.699 68.868 -0.164 0.000 0.863 64 T HN 0.497 nan 8.240 nan 0.000 0.434 65 P HA 0.058 nan 4.420 nan 0.000 0.225 65 P C 1.024 177.801 177.300 -0.870 0.000 1.148 65 P CA 1.095 63.825 63.100 -0.616 0.000 0.779 65 P CB -0.104 31.165 31.700 -0.717 0.000 0.780 66 A N -0.392 121.975 122.820 -0.755 0.000 1.984 66 A HA 0.090 4.408 4.320 -0.003 0.000 0.214 66 A C 2.195 179.679 177.584 -0.167 0.000 1.173 66 A CA 0.503 52.308 52.037 -0.387 0.000 0.673 66 A CB -1.061 17.887 19.000 -0.087 0.000 0.830 66 A HN 0.121 nan 8.150 nan 0.000 0.453 67 L N 0.010 121.113 121.223 -0.199 0.000 2.446 67 L HA 0.059 4.397 4.340 -0.003 0.000 0.219 67 L C 0.176 176.993 176.870 -0.088 0.000 1.116 67 L CA -0.015 54.755 54.840 -0.117 0.000 0.844 67 L CB -0.255 41.727 42.059 -0.128 0.000 0.970 67 L HN 0.342 nan 8.230 nan 0.000 0.457 68 E N 1.360 121.492 120.200 -0.112 0.000 2.491 68 E HA 0.098 4.446 4.350 -0.003 0.000 0.250 68 E C 0.958 177.535 176.600 -0.038 0.000 1.061 68 E CA 0.569 56.924 56.400 -0.074 0.000 0.942 68 E CB 0.162 29.812 29.700 -0.084 0.000 0.957 68 E HN 0.362 nan 8.360 nan 0.000 0.480 69 G N 2.650 111.436 108.800 -0.024 0.000 2.176 69 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.252 69 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.252 69 G C 0.251 175.150 174.900 -0.000 0.000 1.024 69 G CA 0.000 45.095 45.100 -0.008 0.000 0.755 69 G HN 0.720 nan 8.290 nan 0.000 0.507 70 A N -0.467 122.351 122.820 -0.002 0.000 2.354 70 A HA 0.641 4.960 4.320 -0.003 0.000 0.269 70 A C 1.048 178.640 177.584 0.014 0.000 1.109 70 A CA 0.389 52.431 52.037 0.009 0.000 0.800 70 A CB 0.518 19.523 19.000 0.008 0.000 1.045 70 A HN 0.202 nan 8.150 nan 0.000 0.489 71 D N 0.497 120.907 120.400 0.016 0.000 2.324 71 D HA 0.128 4.766 4.640 -0.003 0.000 0.212 71 D C -0.164 176.151 176.300 0.025 0.000 0.984 71 D CA 1.163 55.173 54.000 0.018 0.000 0.885 71 D CB 0.590 41.395 40.800 0.009 0.000 0.996 71 D HN 0.241 nan 8.370 nan 0.000 0.505 72 V N 1.502 121.429 119.914 0.023 0.000 2.638 72 V HA 0.318 4.436 4.120 -0.003 0.000 0.306 72 V C -0.408 175.712 176.094 0.043 0.000 1.052 72 V CA -0.761 61.556 62.300 0.030 0.000 0.885 72 V CB 2.855 34.677 31.823 -0.002 0.000 0.999 72 V HN -0.249 nan 8.190 nan 0.000 0.424 73 V N 6.035 125.988 119.914 0.064 0.000 2.444 73 V HA 0.537 4.655 4.120 -0.003 0.000 0.294 73 V C -0.500 175.644 176.094 0.084 0.000 1.022 73 V CA -0.501 61.840 62.300 0.067 0.000 0.850 73 V CB 1.790 33.650 31.823 0.063 0.000 0.992 73 V HN 0.642 nan 8.190 nan 0.000 0.426 74 L N 5.915 127.183 121.223 0.076 0.000 2.305 74 L HA 0.610 4.948 4.340 -0.003 0.000 0.284 74 L C -0.629 176.278 176.870 0.061 0.000 1.013 74 L CA -0.398 54.487 54.840 0.075 0.000 0.819 74 L CB 1.828 43.930 42.059 0.071 0.000 1.227 74 L HN 0.494 nan 8.230 nan 0.000 0.417 75 I N 2.705 123.304 120.570 0.048 0.000 2.328 75 I HA 0.154 4.322 4.170 -0.003 0.000 0.287 75 I C 0.715 176.839 176.117 0.012 0.000 1.012 75 I CA 0.072 61.396 61.300 0.039 0.000 1.195 75 I CB 1.563 39.585 38.000 0.037 0.000 1.350 75 I HN 0.689 nan 8.210 nan 0.000 0.464 76 S N 3.533 119.241 115.700 0.014 0.000 2.629 76 S HA 0.368 4.837 4.470 -0.003 0.000 0.236 76 S C 0.738 175.335 174.600 -0.006 0.000 1.010 76 S CA -0.508 57.687 58.200 -0.008 0.000 0.981 76 S CB 0.429 63.623 63.200 -0.010 0.000 0.919 76 S HN 0.601 nan 8.310 nan 0.000 0.514 77 A N 1.123 123.949 122.820 0.009 0.000 2.507 77 A HA 0.649 4.968 4.320 -0.003 0.000 0.235 77 A C 1.033 178.610 177.584 -0.012 0.000 1.070 77 A CA 0.520 52.561 52.037 0.006 0.000 0.768 77 A CB -0.685 18.338 19.000 0.038 0.000 1.011 77 A HN 1.725 nan 8.150 nan 0.000 0.502 78 G N -1.175 107.614 108.800 -0.019 0.000 2.355 78 G HA2 0.363 4.321 3.960 -0.003 0.000 0.619 78 G HA3 0.363 4.321 3.960 -0.003 0.000 0.619 78 G C -1.010 173.872 174.900 -0.029 0.000 1.337 78 G CA -0.417 44.665 45.100 -0.030 0.000 0.993 78 G HN 1.423 nan 8.290 nan 0.000 0.599 79 V N 0.809 120.704 119.914 -0.032 0.000 2.509 79 V HA 0.699 4.817 4.120 -0.003 0.000 0.284 79 V C 1.152 177.233 176.094 -0.022 0.000 1.047 79 V CA 0.312 62.596 62.300 -0.025 0.000 0.952 79 V CB 1.042 32.850 31.823 -0.025 0.000 0.988 79 V HN 1.814 nan 8.190 nan 0.000 0.469 80 A N 5.398 128.208 122.820 -0.016 0.000 2.269 80 A HA 0.751 5.069 4.320 -0.003 0.000 0.319 80 A C 0.255 177.834 177.584 -0.008 0.000 1.110 80 A CA -0.783 51.247 52.037 -0.012 0.000 0.847 80 A CB 0.590 19.584 19.000 -0.010 0.000 1.161 80 A HN 0.965 nan 8.150 nan 0.000 0.497 81 R N 0.624 121.122 120.500 -0.004 0.000 2.490 81 R HA 0.499 4.837 4.340 -0.003 0.000 0.278 81 R C -0.703 175.595 176.300 -0.002 0.000 1.069 81 R CA -0.387 55.711 56.100 -0.002 0.000 1.080 81 R CB 0.638 30.937 30.300 -0.001 0.000 1.030 81 R HN 0.580 nan 8.270 nan 0.000 0.491 82 K N 1.978 122.376 120.400 -0.002 0.000 2.168 82 K HA 0.399 4.717 4.320 -0.003 0.000 0.239 82 K C -2.388 174.211 176.600 -0.002 0.000 0.999 82 K CA -2.135 54.151 56.287 -0.002 0.000 0.900 82 K CB 0.958 33.457 32.500 -0.002 0.000 1.111 82 K HN 0.426 nan 8.250 nan 0.000 0.452 83 P HA -0.032 nan 4.420 nan 0.000 0.267 83 P C 0.392 177.690 177.300 -0.003 0.000 1.200 83 P CA 0.842 63.941 63.100 -0.003 0.000 0.772 83 P CB 0.467 32.166 31.700 -0.002 0.000 0.855 84 G N 0.988 109.786 108.800 -0.004 0.000 2.199 84 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.254 84 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.254 84 G C 0.067 174.964 174.900 -0.004 0.000 0.982 84 G CA -0.076 45.022 45.100 -0.004 0.000 0.632 84 G HN 0.456 nan 8.290 nan 0.000 0.529 85 M N 1.067 120.665 119.600 -0.004 0.000 2.472 85 M HA 0.503 4.981 4.480 -0.003 0.000 0.331 85 M C -0.619 175.677 176.300 -0.007 0.000 1.170 85 M CA -0.800 54.498 55.300 -0.003 0.000 1.009 85 M CB 1.367 33.966 32.600 -0.000 0.000 1.672 85 M HN -0.003 nan 8.290 nan 0.000 0.453 86 D N 0.579 120.975 120.400 -0.008 0.000 2.387 86 D HA 0.306 4.944 4.640 -0.003 0.000 0.255 86 D C 0.744 177.037 176.300 -0.011 0.000 1.081 86 D CA -0.355 53.636 54.000 -0.015 0.000 0.994 86 D CB 1.260 42.048 40.800 -0.020 0.000 1.127 86 D HN 0.509 nan 8.370 nan 0.000 0.513 87 R N 0.096 120.584 120.500 -0.019 0.000 2.083 87 R HA -0.109 4.229 4.340 -0.003 0.000 0.237 87 R C 2.163 178.464 176.300 0.002 0.000 1.137 87 R CA 1.330 57.425 56.100 -0.009 0.000 0.951 87 R CB -0.225 30.066 30.300 -0.016 0.000 0.851 87 R HN 0.315 nan 8.270 nan 0.000 0.434 88 S N 1.118 116.812 115.700 -0.010 0.000 2.400 88 S HA -0.204 4.264 4.470 -0.003 0.000 0.234 88 S C 1.217 175.834 174.600 0.029 0.000 1.049 88 S CA 1.711 59.908 58.200 -0.006 0.000 1.039 88 S CB -0.382 62.798 63.200 -0.033 0.000 0.856 88 S HN 0.349 nan 8.310 nan 0.000 0.465 89 D N 0.852 121.267 120.400 0.025 0.000 2.264 89 D HA -0.016 4.623 4.640 -0.003 0.000 0.208 89 D C 1.491 177.826 176.300 0.060 0.000 0.966 89 D CA 0.470 54.495 54.000 0.041 0.000 0.864 89 D CB -0.124 40.689 40.800 0.021 0.000 0.933 89 D HN 0.259 nan 8.370 nan 0.000 0.499 90 L N 0.213 121.466 121.223 0.049 0.000 2.376 90 L HA -0.063 4.276 4.340 -0.003 0.000 0.219 90 L C 1.977 178.865 176.870 0.031 0.000 1.133 90 L CA 0.570 55.426 54.840 0.028 0.000 0.816 90 L CB -1.384 40.678 42.059 0.006 0.000 0.933 90 L HN -0.004 nan 8.230 nan 0.000 0.449 91 F N 2.026 121.927 119.950 -0.082 0.000 2.032 91 F HA -0.349 4.175 4.527 -0.004 0.000 0.297 91 F C 2.357 178.074 175.800 -0.139 0.000 1.125 91 F CA 2.002 59.927 58.000 -0.126 0.000 1.202 91 F CB -0.342 38.595 39.000 -0.104 0.000 0.958 91 F HN 0.277 nan 8.300 nan 0.000 0.491 92 N N 0.710 119.366 118.700 -0.072 0.000 2.064 92 N HA -0.257 4.481 4.740 -0.003 0.000 0.200 92 N C 1.964 177.335 175.510 -0.233 0.000 1.028 92 N CA 2.928 55.892 53.050 -0.144 0.000 0.880 92 N CB -1.261 37.242 38.487 0.028 0.000 1.062 92 N HN 0.500 nan 8.380 nan 0.000 0.454 93 V N -1.429 118.391 119.914 -0.156 0.000 2.500 93 V HA 0.109 4.227 4.120 -0.003 0.000 0.243 93 V C 1.785 177.780 176.094 -0.166 0.000 1.039 93 V CA 1.253 63.477 62.300 -0.127 0.000 1.053 93 V CB -0.442 31.341 31.823 -0.067 0.000 0.695 93 V HN 0.032 nan 8.190 nan 0.000 0.463 94 N N 1.711 120.296 118.700 -0.191 0.000 2.270 94 N HA 0.080 4.819 4.740 -0.003 0.000 0.181 94 N C 2.000 177.337 175.510 -0.288 0.000 1.016 94 N CA 1.695 54.636 53.050 -0.182 0.000 0.870 94 N CB -0.552 37.857 38.487 -0.130 0.000 0.979 94 N HN 0.604 nan 8.380 nan 0.000 0.431 95 A N 0.871 123.362 122.820 -0.548 0.000 1.884 95 A HA -0.140 4.179 4.320 -0.003 0.000 0.219 95 A C 2.366 179.625 177.584 -0.543 0.000 1.197 95 A CA 2.238 53.743 52.037 -0.885 0.000 0.637 95 A CB -1.344 16.482 19.000 -1.957 0.000 0.827 95 A HN 0.365 nan 8.150 nan 0.000 0.450 96 G N -0.726 107.899 108.800 -0.293 0.000 2.421 96 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.217 96 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.217 96 G C 1.502 176.404 174.900 0.004 0.000 1.143 96 G CA 0.929 46.047 45.100 0.031 0.000 0.784 96 G HN 0.498 nan 8.290 nan 0.000 0.541 97 I N 0.378 120.917 120.570 -0.052 0.000 2.252 97 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 97 I C 2.722 178.834 176.117 -0.008 0.000 1.102 97 I CA 0.461 61.750 61.300 -0.018 0.000 1.385 97 I CB -0.221 37.761 38.000 -0.031 0.000 1.064 97 I HN 0.015 nan 8.210 nan 0.000 0.414 98 V N 1.292 121.180 119.914 -0.043 0.000 2.295 98 V HA -0.318 3.800 4.120 -0.003 0.000 0.246 98 V C 2.555 178.656 176.094 0.012 0.000 1.049 98 V CA 2.180 64.465 62.300 -0.025 0.000 1.024 98 V CB -0.721 31.063 31.823 -0.065 0.000 0.648 98 V HN 0.435 nan 8.190 nan 0.000 0.447 99 K N 0.910 121.332 120.400 0.038 0.000 2.020 99 K HA -0.306 4.012 4.320 -0.003 0.000 0.212 99 K C 2.007 178.643 176.600 0.060 0.000 1.050 99 K CA 2.475 58.818 56.287 0.094 0.000 0.929 99 K CB -0.427 32.200 32.500 0.212 0.000 0.714 99 K HN 0.500 nan 8.250 nan 0.000 0.443 100 N N 0.320 119.051 118.700 0.052 0.000 2.043 100 N HA -0.189 4.550 4.740 -0.003 0.000 0.193 100 N C 1.810 177.334 175.510 0.022 0.000 1.037 100 N CA 1.959 55.030 53.050 0.036 0.000 0.851 100 N CB -0.238 38.272 38.487 0.038 0.000 1.027 100 N HN 0.246 nan 8.380 nan 0.000 0.422 101 L N -0.282 120.957 121.223 0.027 0.000 2.012 101 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 101 L C 2.217 179.091 176.870 0.007 0.000 1.073 101 L CA 1.048 55.898 54.840 0.017 0.000 0.748 101 L CB -0.587 41.497 42.059 0.041 0.000 0.891 101 L HN 0.143 nan 8.230 nan 0.000 0.431 102 V N -0.650 119.277 119.914 0.021 0.000 2.759 102 V HA -0.265 3.853 4.120 -0.003 0.000 0.256 102 V C 2.363 178.469 176.094 0.021 0.000 1.080 102 V CA 1.361 63.677 62.300 0.027 0.000 1.101 102 V CB -0.493 31.353 31.823 0.038 0.000 0.698 102 V HN 0.495 nan 8.190 nan 0.000 0.477 103 Q N -0.430 119.379 119.800 0.014 0.000 2.079 103 Q HA -0.214 4.124 4.340 -0.003 0.000 0.200 103 Q C 2.400 178.396 176.000 -0.008 0.000 0.974 103 Q CA 1.521 57.328 55.803 0.008 0.000 0.840 103 Q CB -0.128 28.614 28.738 0.007 0.000 0.898 103 Q HN 0.709 nan 8.270 nan 0.000 0.430 104 Q N -0.350 119.435 119.800 -0.025 0.000 2.167 104 Q HA -0.102 4.236 4.340 -0.003 0.000 0.202 104 Q C 2.139 178.109 176.000 -0.049 0.000 0.970 104 Q CA 1.105 56.876 55.803 -0.054 0.000 0.855 104 Q CB 0.056 28.735 28.738 -0.098 0.000 0.911 104 Q HN 0.217 nan 8.270 nan 0.000 0.438 105 V N 1.228 121.127 119.914 -0.026 0.000 2.358 105 V HA -0.228 3.891 4.120 -0.003 0.000 0.246 105 V C 2.348 178.444 176.094 0.003 0.000 1.047 105 V CA 1.738 64.031 62.300 -0.011 0.000 1.035 105 V CB -0.861 30.972 31.823 0.017 0.000 0.658 105 V HN 0.377 nan 8.190 nan 0.000 0.452 106 A N -0.154 122.676 122.820 0.016 0.000 1.978 106 A HA -0.292 4.026 4.320 -0.003 0.000 0.220 106 A C 2.338 179.928 177.584 0.010 0.000 1.170 106 A CA 2.335 54.387 52.037 0.025 0.000 0.636 106 A CB -0.448 18.571 19.000 0.032 0.000 0.810 106 A HN 0.562 nan 8.150 nan 0.000 0.448 107 K N -1.377 119.019 120.400 -0.006 0.000 2.116 107 K HA -0.060 4.258 4.320 -0.003 0.000 0.203 107 K C 1.639 178.227 176.600 -0.020 0.000 1.052 107 K CA 1.667 57.946 56.287 -0.013 0.000 0.952 107 K CB -0.081 32.405 32.500 -0.023 0.000 0.729 107 K HN 0.424 nan 8.250 nan 0.000 0.446 108 T N -0.288 114.248 114.554 -0.031 0.000 3.021 108 T HA 0.016 4.364 4.350 -0.003 0.000 0.245 108 T C 0.867 175.551 174.700 -0.026 0.000 1.028 108 T CA 0.671 62.748 62.100 -0.039 0.000 1.139 108 T CB 0.133 68.960 68.868 -0.067 0.000 0.884 108 T HN 0.507 nan 8.240 nan 0.000 0.457 109 C N 1.669 120.960 119.300 -0.015 0.000 3.517 109 C HA 0.474 4.932 4.460 -0.003 0.000 0.202 109 C C -1.649 173.351 174.990 0.017 0.000 1.370 109 C CA -1.963 57.054 59.018 -0.002 0.000 1.308 109 C CB 0.216 27.953 27.740 -0.005 0.000 1.840 109 C HN 0.188 nan 8.230 nan 0.000 0.525 110 P HA -0.154 nan 4.420 nan 0.000 0.221 110 P C 1.086 178.410 177.300 0.039 0.000 1.145 110 P CA 1.643 64.764 63.100 0.035 0.000 0.795 110 P CB 0.207 31.925 31.700 0.030 0.000 0.775 111 K N -0.694 119.724 120.400 0.030 0.000 2.404 111 K HA 0.266 4.584 4.320 -0.003 0.000 0.194 111 K C 1.139 177.764 176.600 0.042 0.000 1.023 111 K CA -0.239 56.066 56.287 0.030 0.000 1.094 111 K CB 0.178 32.690 32.500 0.020 0.000 0.841 111 K HN 0.073 nan 8.250 nan 0.000 0.523 112 A N 1.013 123.862 122.820 0.048 0.000 2.406 112 A HA 0.111 4.430 4.320 -0.003 0.000 0.243 112 A C 0.072 177.714 177.584 0.097 0.000 1.082 112 A CA -0.365 51.708 52.037 0.059 0.000 0.786 112 A CB 0.262 19.292 19.000 0.050 0.000 1.029 112 A HN 0.299 nan 8.150 nan 0.000 0.495 113 C N 1.298 120.667 119.300 0.115 0.000 2.452 113 C HA 0.514 4.973 4.460 -0.003 0.000 0.379 113 C C 0.273 175.386 174.990 0.205 0.000 1.275 113 C CA -0.071 59.069 59.018 0.204 0.000 2.056 113 C CB -1.125 26.726 27.740 0.185 0.000 2.506 113 C HN 0.579 nan 8.230 nan 0.000 0.560 114 I N 2.980 123.730 120.570 0.299 0.000 2.406 114 I HA 0.474 4.642 4.170 -0.003 0.000 0.290 114 I C 0.628 176.949 176.117 0.340 0.000 0.999 114 I CA 0.079 61.531 61.300 0.253 0.000 1.124 114 I CB 1.347 39.468 38.000 0.200 0.000 1.289 114 I HN 0.786 nan 8.210 nan 0.000 0.441 115 G N 7.425 116.365 108.800 0.233 0.000 2.468 115 G HA2 0.565 4.523 3.960 -0.003 0.000 0.315 115 G HA3 0.565 4.523 3.960 -0.003 0.000 0.315 115 G C -0.478 174.468 174.900 0.077 0.000 1.203 115 G CA -0.348 44.871 45.100 0.198 0.000 0.962 115 G HN 0.345 nan 8.290 nan 0.000 0.476 116 I N 3.943 124.539 120.570 0.043 0.000 2.312 116 I HA 0.257 4.425 4.170 -0.003 0.000 0.291 116 I C 0.789 176.853 176.117 -0.089 0.000 1.031 116 I CA -0.398 60.897 61.300 -0.009 0.000 1.293 116 I CB 1.277 39.276 38.000 -0.002 0.000 1.403 116 I HN 0.452 nan 8.210 nan 0.000 0.484 117 I N 3.494 124.012 120.570 -0.087 0.000 3.081 117 I HA -0.028 4.140 4.170 -0.003 0.000 0.274 117 I C 0.972 177.018 176.117 -0.118 0.000 1.178 117 I CA 0.491 61.712 61.300 -0.132 0.000 1.460 117 I CB 0.100 38.039 38.000 -0.101 0.000 1.137 117 I HN 0.485 nan 8.210 nan 0.000 0.443 118 T N 3.382 117.890 114.554 -0.077 0.000 2.800 118 T HA -0.039 4.309 4.350 -0.003 0.000 0.283 118 T C 0.291 174.948 174.700 -0.071 0.000 0.999 118 T CA 0.199 62.260 62.100 -0.065 0.000 1.176 118 T CB -0.272 68.564 68.868 -0.053 0.000 0.973 118 T HN 0.130 nan 8.240 nan 0.000 0.519 119 N N 4.313 122.981 118.700 -0.053 0.000 2.483 119 N HA 0.276 5.014 4.740 -0.003 0.000 0.269 119 N C -2.417 173.078 175.510 -0.026 0.000 1.209 119 N CA -1.727 51.303 53.050 -0.032 0.000 0.969 119 N CB 0.872 39.360 38.487 0.001 0.000 1.173 119 N HN 0.344 nan 8.380 nan 0.000 0.475 120 P HA 0.113 nan 4.420 nan 0.000 0.292 120 P C 0.905 178.173 177.300 -0.053 0.000 1.326 120 P CA -0.277 62.815 63.100 -0.012 0.000 0.787 120 P CB 1.009 32.709 31.700 -0.000 0.000 0.903 121 V N 3.534 123.395 119.914 -0.088 0.000 2.317 121 V HA -0.317 3.801 4.120 -0.003 0.000 0.251 121 V C 2.103 178.044 176.094 -0.256 0.000 1.065 121 V CA 2.127 64.325 62.300 -0.170 0.000 1.049 121 V CB -1.221 30.456 31.823 -0.243 0.000 0.651 121 V HN 0.523 nan 8.190 nan 0.000 0.450 122 N N -0.380 118.128 118.700 -0.320 0.000 2.272 122 N HA -0.128 4.610 4.740 -0.003 0.000 0.185 122 N C 1.773 177.284 175.510 0.000 0.000 1.014 122 N CA 1.881 54.743 53.050 -0.314 0.000 0.870 122 N CB -0.336 38.053 38.487 -0.163 0.000 0.975 122 N HN 0.528 nan 8.380 nan 0.000 0.433 123 T N -0.933 113.606 114.554 -0.025 0.000 3.045 123 T HA -0.015 4.333 4.350 -0.003 0.000 0.239 123 T C 1.984 176.681 174.700 -0.006 0.000 1.008 123 T CA 1.265 63.378 62.100 0.021 0.000 1.143 123 T CB -0.359 68.542 68.868 0.055 0.000 0.894 123 T HN 0.439 nan 8.240 nan 0.000 0.451 124 T N 0.964 115.499 114.554 -0.033 0.000 2.881 124 T HA -0.052 4.296 4.350 -0.003 0.000 0.270 124 T C 1.949 176.604 174.700 -0.075 0.000 1.068 124 T CA 0.744 62.807 62.100 -0.060 0.000 1.131 124 T CB -0.819 68.007 68.868 -0.071 0.000 0.871 124 T HN 0.129 nan 8.240 nan 0.000 0.479 125 V N 1.704 121.555 119.914 -0.105 0.000 2.379 125 V HA 0.033 4.151 4.120 -0.003 0.000 0.245 125 V C 3.202 179.073 176.094 -0.372 0.000 1.044 125 V CA 1.373 63.562 62.300 -0.184 0.000 1.036 125 V CB -1.271 30.475 31.823 -0.129 0.000 0.664 125 V HN 0.673 nan 8.190 nan 0.000 0.453 126 A N 0.001 122.566 122.820 -0.424 0.000 1.902 126 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 126 A C 2.173 179.733 177.584 -0.039 0.000 1.181 126 A CA 1.915 53.783 52.037 -0.282 0.000 0.623 126 A CB -0.536 18.453 19.000 -0.018 0.000 0.818 126 A HN 0.484 nan 8.150 nan 0.000 0.443 127 I N -0.251 120.317 120.570 -0.004 0.000 2.091 127 I HA -0.355 3.813 4.170 -0.003 0.000 0.239 127 I C 3.043 179.178 176.117 0.029 0.000 1.061 127 I CA 1.328 62.667 61.300 0.066 0.000 1.317 127 I CB -0.461 37.564 38.000 0.043 0.000 1.031 127 I HN 0.380 nan 8.210 nan 0.000 0.401 128 A N 0.661 123.476 122.820 -0.008 0.000 1.917 128 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 128 A C 2.526 180.088 177.584 -0.036 0.000 1.182 128 A CA 2.271 54.309 52.037 0.002 0.000 0.633 128 A CB -1.028 17.984 19.000 0.019 0.000 0.819 128 A HN 0.500 nan 8.150 nan 0.000 0.448 129 A N -0.588 122.177 122.820 -0.092 0.000 1.883 129 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 129 A C 1.962 179.324 177.584 -0.370 0.000 1.186 129 A CA 1.881 53.708 52.037 -0.350 0.000 0.624 129 A CB -0.513 18.399 19.000 -0.147 0.000 0.822 129 A HN 0.471 nan 8.150 nan 0.000 0.444 130 E N -0.182 119.933 120.200 -0.142 0.000 2.085 130 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 130 E C 2.239 178.805 176.600 -0.057 0.000 0.994 130 E CA 1.346 57.698 56.400 -0.081 0.000 0.801 130 E CB -0.754 28.953 29.700 0.012 0.000 0.743 130 E HN 0.384 nan 8.360 nan 0.000 0.453 131 V N 1.466 121.367 119.914 -0.022 0.000 2.343 131 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 131 V C 2.546 178.640 176.094 -0.000 0.000 1.051 131 V CA 1.389 63.691 62.300 0.003 0.000 1.036 131 V CB -0.513 31.327 31.823 0.028 0.000 0.654 131 V HN 0.194 nan 8.190 nan 0.000 0.451 132 L N -0.700 120.518 121.223 -0.009 0.000 2.083 132 L HA -0.201 4.138 4.340 -0.003 0.000 0.209 132 L C 2.533 179.438 176.870 0.059 0.000 1.083 132 L CA 1.602 56.477 54.840 0.057 0.000 0.752 132 L CB -0.534 41.628 42.059 0.172 0.000 0.899 132 L HN 0.278 nan 8.230 nan 0.000 0.433 133 K N 0.140 120.517 120.400 -0.039 0.000 2.025 133 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 133 K C 2.116 178.729 176.600 0.020 0.000 1.049 133 K CA 1.205 57.495 56.287 0.005 0.000 0.933 133 K CB -0.046 32.412 32.500 -0.069 0.000 0.714 133 K HN 0.134 nan 8.250 nan 0.000 0.438 134 K N 0.106 120.507 120.400 0.002 0.000 2.211 134 K HA -0.089 4.230 4.320 -0.003 0.000 0.204 134 K C 1.687 178.296 176.600 0.016 0.000 1.047 134 K CA 1.219 57.510 56.287 0.007 0.000 0.935 134 K CB 0.005 32.505 32.500 -0.001 0.000 0.728 134 K HN 0.134 nan 8.250 nan 0.000 0.452 135 A N 0.114 122.949 122.820 0.025 0.000 2.307 135 A HA 0.230 4.548 4.320 -0.003 0.000 0.218 135 A C 1.168 178.773 177.584 0.036 0.000 1.228 135 A CA 0.592 52.645 52.037 0.027 0.000 0.857 135 A CB -0.134 18.883 19.000 0.028 0.000 0.897 135 A HN 0.367 nan 8.150 nan 0.000 0.495 136 G N -1.674 107.154 108.800 0.047 0.000 2.179 136 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.257 136 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.257 136 G C 0.582 175.523 174.900 0.069 0.000 1.010 136 G CA 0.494 45.627 45.100 0.055 0.000 0.736 136 G HN 1.081 nan 8.290 nan 0.000 0.513 137 V N -0.150 119.820 119.914 0.093 0.000 3.253 137 V HA 0.400 4.519 4.120 -0.003 0.000 0.320 137 V C 0.597 176.779 176.094 0.147 0.000 1.442 137 V CA -0.589 61.767 62.300 0.094 0.000 1.097 137 V CB -0.285 31.580 31.823 0.070 0.000 1.008 137 V HN 0.484 nan 8.190 nan 0.000 0.463 138 Y N 2.386 122.701 120.300 0.024 0.000 2.569 138 Y HA 0.311 4.859 4.550 -0.003 0.000 0.332 138 Y C 0.065 175.977 175.900 0.020 0.000 1.120 138 Y CA -0.277 57.840 58.100 0.029 0.000 1.416 138 Y CB 0.448 38.930 38.460 0.037 0.000 1.210 138 Y HN 0.304 nan 8.280 nan 0.000 0.528 139 D N 6.195 126.353 120.400 -0.402 0.000 2.462 139 D HA 0.116 4.754 4.640 -0.003 0.000 0.245 139 D C 0.485 176.357 176.300 -0.713 0.000 1.122 139 D CA -0.589 53.139 54.000 -0.453 0.000 0.864 139 D CB 0.909 41.601 40.800 -0.180 0.000 1.098 139 D HN 0.755 nan 8.370 nan 0.000 0.541 140 K N 2.558 122.398 120.400 -0.934 0.000 2.519 140 K HA -0.061 4.258 4.320 -0.003 0.000 0.196 140 K C 0.217 176.611 176.600 -0.343 0.000 1.041 140 K CA 0.745 56.623 56.287 -0.682 0.000 0.954 140 K CB 0.112 32.350 32.500 -0.437 0.000 0.774 140 K HN 0.073 nan 8.250 nan 0.000 0.480 141 N N 1.018 119.548 118.700 -0.283 0.000 2.336 141 N HA 0.029 4.767 4.740 -0.003 0.000 0.189 141 N C 0.129 175.499 175.510 -0.233 0.000 1.113 141 N CA 0.498 53.413 53.050 -0.225 0.000 0.858 141 N CB 0.641 39.060 38.487 -0.113 0.000 0.970 141 N HN 0.340 nan 8.380 nan 0.000 0.471 142 K N 0.172 120.462 120.400 -0.183 0.000 2.438 142 K HA 0.212 4.531 4.320 -0.003 0.000 0.205 142 K C -0.620 176.040 176.600 0.101 0.000 1.033 142 K CA -0.210 56.092 56.287 0.025 0.000 1.089 142 K CB 0.941 33.484 32.500 0.072 0.000 0.857 142 K HN -0.085 nan 8.250 nan 0.000 0.522 143 L N 0.985 122.145 121.223 -0.104 0.000 2.343 143 L HA 0.528 4.866 4.340 -0.003 0.000 0.278 143 L C -1.648 175.205 176.870 -0.030 0.000 0.996 143 L CA -0.565 54.343 54.840 0.114 0.000 0.831 143 L CB 0.642 42.847 42.059 0.242 0.000 1.232 143 L HN -0.135 nan 8.230 nan 0.000 0.413 144 F N 2.514 122.562 119.950 0.163 0.000 2.565 144 F HA 0.745 5.270 4.527 -0.003 0.000 0.313 144 F C 0.780 176.602 175.800 0.037 0.000 1.091 144 F CA -1.020 57.067 58.000 0.145 0.000 0.915 144 F CB 2.065 41.208 39.000 0.239 0.000 1.208 144 F HN 0.559 nan 8.300 nan 0.000 0.453 145 G N 1.324 110.271 108.800 0.246 0.000 2.320 145 G HA2 0.491 4.449 3.960 -0.003 0.000 0.300 145 G HA3 0.491 4.449 3.960 -0.003 0.000 0.300 145 G C -0.970 173.843 174.900 -0.145 0.000 1.126 145 G CA -0.545 44.600 45.100 0.075 0.000 0.896 145 G HN 0.487 nan 8.290 nan 0.000 0.436 146 V N 3.156 122.856 119.914 -0.357 0.000 2.397 146 V HA 0.164 4.282 4.120 -0.003 0.000 0.262 146 V C 1.409 177.232 176.094 -0.450 0.000 1.047 146 V CA 0.617 62.548 62.300 -0.615 0.000 1.003 146 V CB 0.518 31.956 31.823 -0.640 0.000 1.037 146 V HN 0.953 nan 8.190 nan 0.000 0.480 147 T N -0.810 113.542 114.554 -0.338 0.000 3.044 147 T HA -0.029 4.319 4.350 -0.003 0.000 0.260 147 T C 1.505 176.129 174.700 -0.127 0.000 1.019 147 T CA 0.362 62.328 62.100 -0.223 0.000 0.921 147 T CB 0.056 68.882 68.868 -0.071 0.000 1.053 147 T HN 0.525 nan 8.240 nan 0.000 0.533 148 T N 2.676 117.144 114.554 -0.143 0.000 2.822 148 T HA -0.086 4.262 4.350 -0.003 0.000 0.270 148 T C 1.630 176.307 174.700 -0.038 0.000 1.064 148 T CA 1.129 63.204 62.100 -0.041 0.000 1.131 148 T CB -0.470 68.409 68.868 0.017 0.000 0.858 148 T HN 0.241 nan 8.240 nan 0.000 0.483 149 L N 1.938 123.123 121.223 -0.064 0.000 2.042 149 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 149 L C 1.704 178.568 176.870 -0.010 0.000 1.076 149 L CA 1.825 56.645 54.840 -0.033 0.000 0.749 149 L CB -0.834 41.213 42.059 -0.020 0.000 0.893 149 L HN 0.103 nan 8.230 nan 0.000 0.432 150 D N -0.465 119.957 120.400 0.037 0.000 2.178 150 D HA -0.164 4.474 4.640 -0.003 0.000 0.201 150 D C 2.297 178.581 176.300 -0.026 0.000 0.980 150 D CA 1.191 55.205 54.000 0.023 0.000 0.842 150 D CB -0.003 40.832 40.800 0.058 0.000 0.948 150 D HN 0.317 nan 8.370 nan 0.000 0.472 151 I N 1.481 122.039 120.570 -0.020 0.000 2.133 151 I HA -0.177 3.991 4.170 -0.003 0.000 0.238 151 I C 2.707 178.789 176.117 -0.058 0.000 1.074 151 I CA 0.772 62.059 61.300 -0.023 0.000 1.342 151 I CB -1.126 36.875 38.000 0.003 0.000 1.053 151 I HN 0.068 nan 8.210 nan 0.000 0.404 152 I N -1.036 119.495 120.570 -0.065 0.000 2.361 152 I HA -0.228 3.940 4.170 -0.003 0.000 0.251 152 I C 2.696 178.693 176.117 -0.200 0.000 1.133 152 I CA 1.289 62.531 61.300 -0.097 0.000 1.413 152 I CB -0.928 37.029 38.000 -0.071 0.000 1.073 152 I HN 0.058 nan 8.210 nan 0.000 0.424 153 C N 0.978 120.126 119.300 -0.253 0.000 2.440 153 C HA -0.084 4.374 4.460 -0.003 0.000 0.278 153 C C 3.182 177.776 174.990 -0.661 0.000 1.295 153 C CA 1.441 60.133 59.018 -0.543 0.000 1.738 153 C CB -1.150 26.346 27.740 -0.407 0.000 1.987 153 C HN 0.624 nan 8.230 nan 0.000 0.492 154 S N 1.501 117.033 115.700 -0.281 0.000 2.355 154 S HA -0.136 4.333 4.470 -0.003 0.000 0.222 154 S C 1.688 176.231 174.600 -0.095 0.000 1.031 154 S CA 1.282 59.403 58.200 -0.132 0.000 0.993 154 S CB -0.386 62.788 63.200 -0.043 0.000 0.859 154 S HN 0.634 nan 8.310 nan 0.000 0.453 155 N N 1.371 120.015 118.700 -0.094 0.000 2.104 155 N HA -0.078 4.660 4.740 -0.003 0.000 0.190 155 N C 1.803 177.288 175.510 -0.042 0.000 1.024 155 N CA 1.549 54.576 53.050 -0.039 0.000 0.853 155 N CB -1.100 37.366 38.487 -0.035 0.000 1.008 155 N HN 0.341 nan 8.380 nan 0.000 0.424 156 T N 1.293 115.763 114.554 -0.140 0.000 2.674 156 T HA -0.067 4.281 4.350 -0.003 0.000 0.265 156 T C 1.573 176.309 174.700 0.061 0.000 1.039 156 T CA 1.005 63.044 62.100 -0.102 0.000 1.150 156 T CB -0.345 68.377 68.868 -0.244 0.000 0.864 156 T HN 0.101 nan 8.240 nan 0.000 0.427 157 F N 0.903 120.864 119.950 0.019 0.000 2.234 157 F HA 0.028 4.552 4.527 -0.005 0.000 0.299 157 F C 2.435 178.261 175.800 0.043 0.000 1.087 157 F CA -0.453 57.559 58.000 0.020 0.000 1.340 157 F CB -1.459 37.542 39.000 0.001 0.000 1.031 157 F HN -0.002 nan 8.300 nan 0.000 0.500 158 V N -0.035 120.016 119.914 0.229 0.000 2.323 158 V HA -0.211 3.907 4.120 -0.003 0.000 0.244 158 V C 2.633 178.830 176.094 0.171 0.000 1.041 158 V CA 1.608 64.040 62.300 0.220 0.000 1.025 158 V CB -1.262 30.686 31.823 0.209 0.000 0.656 158 V HN 0.317 nan 8.190 nan 0.000 0.451 159 A N -0.463 122.428 122.820 0.119 0.000 1.902 159 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 159 A C 2.286 179.921 177.584 0.084 0.000 1.181 159 A CA 2.021 54.107 52.037 0.082 0.000 0.623 159 A CB -0.517 18.516 19.000 0.055 0.000 0.818 159 A HN 0.622 nan 8.150 nan 0.000 0.443 160 E N -0.539 119.727 120.200 0.109 0.000 2.077 160 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 160 E C 1.915 178.564 176.600 0.083 0.000 0.989 160 E CA 1.461 57.920 56.400 0.099 0.000 0.800 160 E CB -0.180 29.603 29.700 0.138 0.000 0.746 160 E HN 0.526 nan 8.360 nan 0.000 0.452 161 L N 0.474 121.760 121.223 0.106 0.000 2.240 161 L HA -0.032 4.307 4.340 -0.003 0.000 0.211 161 L C 1.443 178.354 176.870 0.067 0.000 1.106 161 L CA 1.207 56.102 54.840 0.091 0.000 0.793 161 L CB 0.250 42.389 42.059 0.133 0.000 0.927 161 L HN -0.114 nan 8.230 nan 0.000 0.446 162 K N 0.041 120.480 120.400 0.064 0.000 2.440 162 K HA 0.354 4.673 4.320 -0.003 0.000 0.206 162 K C 0.806 177.407 176.600 0.001 0.000 1.025 162 K CA 0.503 56.795 56.287 0.008 0.000 1.135 162 K CB 0.171 32.652 32.500 -0.032 0.000 0.856 162 K HN 0.260 nan 8.250 nan 0.000 0.502 163 G N 2.547 111.357 108.800 0.017 0.000 2.323 163 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.292 163 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.292 163 G C -0.069 174.836 174.900 0.009 0.000 1.040 163 G CA 0.535 45.642 45.100 0.011 0.000 0.942 163 G HN 0.103 nan 8.290 nan 0.000 0.506 164 K N -0.673 119.738 120.400 0.018 0.000 2.238 164 K HA 0.469 4.788 4.320 -0.003 0.000 0.239 164 K C 0.300 176.912 176.600 0.020 0.000 0.987 164 K CA -0.878 55.418 56.287 0.015 0.000 0.857 164 K CB 0.970 33.482 32.500 0.019 0.000 1.154 164 K HN 0.144 nan 8.250 nan 0.000 0.439 165 Q N 1.986 121.796 119.800 0.016 0.000 2.288 165 Q HA 0.144 4.482 4.340 -0.003 0.000 0.258 165 Q C -1.651 174.359 176.000 0.017 0.000 0.957 165 Q CA -1.855 53.958 55.803 0.015 0.000 0.919 165 Q CB 0.607 29.352 28.738 0.010 0.000 1.185 165 Q HN 0.242 nan 8.270 nan 0.000 0.408 166 P HA -0.210 nan 4.420 nan 0.000 0.218 166 P C 1.011 178.315 177.300 0.008 0.000 1.154 166 P CA 1.806 64.915 63.100 0.014 0.000 0.872 166 P CB 0.126 31.831 31.700 0.009 0.000 0.790 167 G N -0.663 108.141 108.800 0.006 0.000 2.559 167 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.216 167 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.216 167 G C 1.182 176.087 174.900 0.009 0.000 1.126 167 G CA 0.198 45.301 45.100 0.005 0.000 0.778 167 G HN 0.346 nan 8.290 nan 0.000 0.543 168 E N -0.551 119.656 120.200 0.012 0.000 2.465 168 E HA 0.212 4.560 4.350 -0.003 0.000 0.195 168 E C -0.452 176.161 176.600 0.021 0.000 1.028 168 E CA -0.274 56.135 56.400 0.015 0.000 0.899 168 E CB 1.008 30.715 29.700 0.012 0.000 1.032 168 E HN 0.168 nan 8.360 nan 0.000 0.468 169 V N 1.482 121.410 119.914 0.024 0.000 2.555 169 V HA 0.312 4.430 4.120 -0.003 0.000 0.302 169 V C -0.142 175.970 176.094 0.030 0.000 1.038 169 V CA -0.703 61.618 62.300 0.036 0.000 0.887 169 V CB 2.037 33.890 31.823 0.050 0.000 0.991 169 V HN -0.001 nan 8.190 nan 0.000 0.434 170 E N 2.791 123.014 120.200 0.038 0.000 2.316 170 E HA 0.385 4.733 4.350 -0.003 0.000 0.254 170 E C -1.286 175.340 176.600 0.044 0.000 0.902 170 E CA -0.224 56.196 56.400 0.033 0.000 0.801 170 E CB 2.003 31.722 29.700 0.032 0.000 1.270 170 E HN 0.562 nan 8.360 nan 0.000 0.414 171 V N 3.446 123.382 119.914 0.038 0.000 2.483 171 V HA 0.737 4.855 4.120 -0.003 0.000 0.295 171 V C -2.662 173.454 176.094 0.036 0.000 1.035 171 V CA -2.249 60.077 62.300 0.044 0.000 0.896 171 V CB 1.882 33.729 31.823 0.040 0.000 0.986 171 V HN 0.355 nan 8.190 nan 0.000 0.447 172 P HA 0.526 nan 4.420 nan 0.000 0.284 172 P C -1.368 175.951 177.300 0.031 0.000 1.253 172 P CA -0.318 62.809 63.100 0.044 0.000 0.800 172 P CB 1.460 33.195 31.700 0.057 0.000 0.961 173 V N 3.960 123.888 119.914 0.023 0.000 2.577 173 V HA 0.491 4.610 4.120 -0.003 0.000 0.303 173 V C 0.319 176.399 176.094 -0.023 0.000 1.042 173 V CA -0.547 61.753 62.300 0.001 0.000 0.872 173 V CB 1.329 33.150 31.823 -0.003 0.000 0.998 173 V HN 0.469 nan 8.190 nan 0.000 0.423 174 I N 1.384 121.917 120.570 -0.061 0.000 3.264 174 I HA 1.076 5.244 4.170 -0.003 0.000 0.309 174 I C 0.840 176.750 176.117 -0.346 0.000 1.099 174 I CA -0.058 61.136 61.300 -0.178 0.000 0.989 174 I CB 2.056 40.010 38.000 -0.077 0.000 1.250 174 I HN 0.895 nan 8.210 nan 0.000 0.478 175 G N 0.965 109.238 108.800 -0.877 0.000 3.076 175 G HA2 0.145 4.104 3.960 -0.003 0.000 0.256 175 G HA3 0.145 4.104 3.960 -0.003 0.000 0.256 175 G C 0.039 174.689 174.900 -0.418 0.000 1.589 175 G CA -0.054 44.554 45.100 -0.820 0.000 1.044 175 G HN 1.589 nan 8.290 nan 0.000 0.563 176 G N -1.809 106.869 108.800 -0.203 0.000 2.975 176 G HA2 0.596 4.554 3.960 -0.003 0.000 0.291 176 G HA3 0.596 4.554 3.960 -0.003 0.000 0.291 176 G C -1.181 173.612 174.900 -0.179 0.000 1.334 176 G CA 0.468 45.442 45.100 -0.210 0.000 0.843 176 G HN 1.347 nan 8.290 nan 0.000 0.548 177 H N -0.190 118.684 119.070 -0.328 0.000 2.340 177 H HA 0.612 5.166 4.556 -0.004 0.000 0.233 177 H C -0.049 175.173 175.328 -0.178 0.000 1.435 177 H CA 0.025 55.932 56.048 -0.234 0.000 1.389 177 H CB -0.047 29.559 29.762 -0.260 0.000 1.491 177 H HN 0.645 nan 8.280 nan 0.000 0.518 178 S N -0.144 115.359 115.700 -0.328 0.000 2.615 178 S HA 0.388 4.856 4.470 -0.003 0.000 0.269 178 S C 1.357 175.838 174.600 -0.199 0.000 1.161 178 S CA -0.452 57.603 58.200 -0.241 0.000 0.817 178 S CB 0.859 63.975 63.200 -0.139 0.000 1.131 178 S HN 0.391 nan 8.310 nan 0.000 0.467 179 G N 0.736 109.451 108.800 -0.143 0.000 2.553 179 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.218 179 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.218 179 G C 1.164 176.017 174.900 -0.079 0.000 1.195 179 G CA 1.447 46.486 45.100 -0.102 0.000 0.779 179 G HN 0.911 nan 8.290 nan 0.000 0.577 180 V N 1.399 121.273 119.914 -0.066 0.000 2.719 180 V HA -0.058 4.061 4.120 -0.003 0.000 0.252 180 V C 2.946 179.010 176.094 -0.049 0.000 1.065 180 V CA 2.132 64.403 62.300 -0.048 0.000 1.086 180 V CB -0.340 31.461 31.823 -0.036 0.000 0.700 180 V HN 0.675 nan 8.190 nan 0.000 0.467 181 T N -2.771 111.744 114.554 -0.065 0.000 3.086 181 T HA 0.288 4.636 4.350 -0.003 0.000 0.250 181 T C 0.554 175.199 174.700 -0.091 0.000 1.074 181 T CA -0.005 62.059 62.100 -0.062 0.000 0.988 181 T CB -0.343 68.494 68.868 -0.052 0.000 0.988 181 T HN 0.286 nan 8.240 nan 0.000 0.530 182 I N 2.696 123.206 120.570 -0.099 0.000 2.347 182 I HA 0.304 4.472 4.170 -0.003 0.000 0.294 182 I C -0.610 175.476 176.117 -0.052 0.000 1.090 182 I CA -0.714 60.530 61.300 -0.094 0.000 1.314 182 I CB 0.869 38.802 38.000 -0.112 0.000 1.423 182 I HN 0.154 nan 8.210 nan 0.000 0.503 183 L N 10.703 131.895 121.223 -0.051 0.000 2.301 183 L HA 0.592 4.930 4.340 -0.003 0.000 0.278 183 L C -2.567 174.304 176.870 0.001 0.000 1.022 183 L CA -2.170 52.662 54.840 -0.013 0.000 0.854 183 L CB 0.789 42.836 42.059 -0.020 0.000 1.226 183 L HN 0.190 nan 8.230 nan 0.000 0.429 184 P HA 0.160 nan 4.420 nan 0.000 0.282 184 P C -0.625 176.686 177.300 0.018 0.000 1.262 184 P CA -0.292 62.812 63.100 0.008 0.000 0.773 184 P CB 0.917 32.611 31.700 -0.009 0.000 0.879 185 L N 4.532 125.769 121.223 0.024 0.000 2.399 185 L HA 0.156 4.494 4.340 -0.003 0.000 0.257 185 L C 1.463 178.350 176.870 0.028 0.000 1.236 185 L CA 0.446 55.311 54.840 0.042 0.000 1.144 185 L CB -1.022 41.071 42.059 0.057 0.000 1.379 185 L HN 0.350 nan 8.230 nan 0.000 0.414 186 L N 0.058 121.260 121.223 -0.035 0.000 2.201 186 L HA -0.156 4.183 4.340 -0.003 0.000 0.212 186 L C 2.372 179.302 176.870 0.099 0.000 1.105 186 L CA 1.184 55.963 54.840 -0.101 0.000 0.775 186 L CB -0.369 41.373 42.059 -0.529 0.000 0.913 186 L HN 0.762 nan 8.230 nan 0.000 0.440 187 S N -0.790 114.968 115.700 0.095 0.000 2.474 187 S HA -0.175 4.293 4.470 -0.003 0.000 0.235 187 S C 1.663 176.342 174.600 0.131 0.000 0.997 187 S CA 0.658 58.944 58.200 0.143 0.000 0.949 187 S CB -0.164 63.102 63.200 0.111 0.000 0.766 187 S HN 0.544 nan 8.310 nan 0.000 0.517 188 Q N 0.732 120.599 119.800 0.112 0.000 2.280 188 Q HA 0.274 4.612 4.340 -0.003 0.000 0.201 188 Q C -0.613 175.446 176.000 0.100 0.000 0.890 188 Q CA -0.162 55.698 55.803 0.095 0.000 0.947 188 Q CB 0.682 29.468 28.738 0.079 0.000 1.081 188 Q HN 0.411 nan 8.270 nan 0.000 0.502 189 V N 3.845 123.843 119.914 0.139 0.000 2.455 189 V HA 0.148 4.266 4.120 -0.003 0.000 0.273 189 V C -2.056 174.095 176.094 0.095 0.000 1.045 189 V CA -1.657 60.723 62.300 0.133 0.000 0.976 189 V CB 0.276 32.223 31.823 0.208 0.000 0.993 189 V HN 0.092 nan 8.190 nan 0.000 0.475 190 P HA 0.212 nan 4.420 nan 0.000 0.267 190 P C 0.904 178.213 177.300 0.016 0.000 1.205 190 P CA 0.828 63.949 63.100 0.036 0.000 0.765 190 P CB 0.721 32.441 31.700 0.032 0.000 0.828 191 G N 1.658 110.457 108.800 -0.002 0.000 2.160 191 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.251 191 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.251 191 G C -0.076 174.782 174.900 -0.070 0.000 1.008 191 G CA 0.199 45.282 45.100 -0.027 0.000 0.724 191 G HN 0.803 nan 8.290 nan 0.000 0.514 192 V N -3.598 116.258 119.914 -0.097 0.000 2.686 192 V HA 0.915 5.033 4.120 -0.003 0.000 0.306 192 V C -0.119 175.758 176.094 -0.362 0.000 1.065 192 V CA -0.220 61.927 62.300 -0.255 0.000 0.894 192 V CB 1.830 33.488 31.823 -0.275 0.000 1.004 192 V HN 0.704 nan 8.190 nan 0.000 0.424 193 S N 3.377 118.800 115.700 -0.462 0.000 2.578 193 S HA 0.951 5.419 4.470 -0.003 0.000 0.301 193 S C -1.187 173.038 174.600 -0.625 0.000 1.091 193 S CA -0.347 57.638 58.200 -0.358 0.000 1.032 193 S CB 1.110 64.209 63.200 -0.168 0.000 1.064 193 S HN 0.647 nan 8.310 nan 0.000 0.508 194 F N 0.473 120.411 119.950 -0.020 0.000 2.613 194 F HA 0.489 5.014 4.527 -0.003 0.000 0.314 194 F C 0.708 176.482 175.800 -0.042 0.000 1.075 194 F CA -0.741 57.237 58.000 -0.036 0.000 0.945 194 F CB 1.917 40.885 39.000 -0.054 0.000 1.310 194 F HN 0.556 nan 8.300 nan 0.000 0.467 195 T N -2.870 111.778 114.554 0.157 0.000 2.936 195 T HA 0.352 4.701 4.350 -0.003 0.000 0.282 195 T C 0.750 175.463 174.700 0.022 0.000 1.003 195 T CA -0.579 61.559 62.100 0.064 0.000 1.005 195 T CB 1.519 70.408 68.868 0.035 0.000 1.097 195 T HN 0.704 nan 8.240 nan 0.000 0.532 196 E N -0.137 120.059 120.200 -0.006 0.000 2.130 196 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 196 E C 2.040 178.586 176.600 -0.091 0.000 0.998 196 E CA 1.276 57.643 56.400 -0.055 0.000 0.806 196 E CB -0.065 29.631 29.700 -0.007 0.000 0.738 196 E HN 0.637 nan 8.360 nan 0.000 0.459 197 Q N 1.022 120.796 119.800 -0.043 0.000 2.079 197 Q HA -0.179 4.159 4.340 -0.003 0.000 0.200 197 Q C 1.592 177.551 176.000 -0.068 0.000 0.974 197 Q CA 1.708 57.483 55.803 -0.046 0.000 0.840 197 Q CB 0.033 28.761 28.738 -0.018 0.000 0.898 197 Q HN 0.344 nan 8.270 nan 0.000 0.430 198 E N -0.842 119.338 120.200 -0.034 0.000 2.077 198 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 198 E C 2.019 178.525 176.600 -0.156 0.000 0.989 198 E CA 1.357 57.745 56.400 -0.020 0.000 0.800 198 E CB -0.128 29.660 29.700 0.146 0.000 0.746 198 E HN 0.159 nan 8.360 nan 0.000 0.452 199 V N 1.644 121.401 119.914 -0.261 0.000 2.407 199 V HA -0.274 3.845 4.120 -0.003 0.000 0.248 199 V C 2.343 178.099 176.094 -0.564 0.000 1.055 199 V CA 1.855 63.848 62.300 -0.512 0.000 1.049 199 V CB -0.632 30.808 31.823 -0.638 0.000 0.662 199 V HN 0.331 nan 8.190 nan 0.000 0.455 200 A N -0.216 122.339 122.820 -0.442 0.000 1.872 200 A HA -0.193 4.125 4.320 -0.003 0.000 0.214 200 A C 2.041 179.548 177.584 -0.128 0.000 1.187 200 A CA 1.745 53.627 52.037 -0.257 0.000 0.614 200 A CB -0.531 18.399 19.000 -0.116 0.000 0.826 200 A HN 0.544 nan 8.150 nan 0.000 0.442 201 D N 0.235 120.563 120.400 -0.121 0.000 2.084 201 D HA -0.122 4.516 4.640 -0.003 0.000 0.194 201 D C 2.026 178.261 176.300 -0.108 0.000 0.990 201 D CA 1.200 55.144 54.000 -0.094 0.000 0.826 201 D CB -0.420 40.331 40.800 -0.081 0.000 0.971 201 D HN 0.407 nan 8.370 nan 0.000 0.453 202 L N 0.871 122.015 121.223 -0.130 0.000 2.046 202 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 202 L C 2.635 179.466 176.870 -0.065 0.000 1.077 202 L CA 1.181 55.956 54.840 -0.108 0.000 0.747 202 L CB -0.611 41.359 42.059 -0.149 0.000 0.896 202 L HN 0.035 nan 8.230 nan 0.000 0.432 203 T N -0.812 113.686 114.554 -0.093 0.000 2.746 203 T HA -0.209 4.139 4.350 -0.003 0.000 0.267 203 T C 1.964 176.675 174.700 0.019 0.000 1.039 203 T CA 1.186 63.280 62.100 -0.011 0.000 1.142 203 T CB -0.069 68.840 68.868 0.068 0.000 0.866 203 T HN 0.229 nan 8.240 nan 0.000 0.444 204 K N 0.547 120.947 120.400 0.001 0.000 2.057 204 K HA -0.026 4.292 4.320 -0.003 0.000 0.206 204 K C 2.599 179.187 176.600 -0.020 0.000 1.050 204 K CA 0.972 57.258 56.287 -0.002 0.000 0.935 204 K CB -0.129 32.364 32.500 -0.011 0.000 0.715 204 K HN 0.138 nan 8.250 nan 0.000 0.439 205 R N 1.141 121.606 120.500 -0.057 0.000 2.091 205 R HA -0.103 4.236 4.340 -0.003 0.000 0.238 205 R C 2.151 178.479 176.300 0.047 0.000 1.136 205 R CA 1.313 57.348 56.100 -0.107 0.000 0.959 205 R CB -0.236 29.883 30.300 -0.303 0.000 0.856 205 R HN 0.126 nan 8.270 nan 0.000 0.437 206 I N 0.590 121.245 120.570 0.142 0.000 2.226 206 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 206 I C 2.350 178.525 176.117 0.097 0.000 1.100 206 I CA 1.443 62.883 61.300 0.233 0.000 1.374 206 I CB -0.261 37.831 38.000 0.153 0.000 1.057 206 I HN 0.336 nan 8.210 nan 0.000 0.413 207 Q N 0.481 120.301 119.800 0.033 0.000 2.170 207 Q HA -0.180 4.159 4.340 -0.003 0.000 0.203 207 Q C 1.196 177.178 176.000 -0.030 0.000 0.976 207 Q CA 1.531 57.322 55.803 -0.021 0.000 0.858 207 Q CB -0.210 28.514 28.738 -0.023 0.000 0.907 207 Q HN 0.633 nan 8.270 nan 0.000 0.433 208 N N -0.506 118.194 118.700 0.000 0.000 2.236 208 N HA 0.180 4.918 4.740 -0.003 0.000 0.196 208 N C 1.156 176.682 175.510 0.027 0.000 1.114 208 N CA 0.268 53.316 53.050 -0.004 0.000 0.859 208 N CB 0.439 38.917 38.487 -0.015 0.000 0.982 208 N HN 0.123 nan 8.380 nan 0.000 0.493 209 A N 0.972 123.842 122.820 0.084 0.000 1.948 209 A HA -0.125 4.193 4.320 -0.003 0.000 0.220 209 A C 2.338 179.969 177.584 0.077 0.000 1.177 209 A CA 1.951 54.076 52.037 0.147 0.000 0.636 209 A CB -1.189 17.960 19.000 0.248 0.000 0.815 209 A HN 0.392 nan 8.150 nan 0.000 0.449 210 G N -1.401 107.420 108.800 0.035 0.000 2.422 210 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.218 210 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.218 210 G C 1.542 176.450 174.900 0.013 0.000 1.146 210 G CA 1.623 46.736 45.100 0.021 0.000 0.769 210 G HN 0.458 nan 8.290 nan 0.000 0.547 211 T N 0.236 114.792 114.554 0.003 0.000 2.812 211 T HA -0.030 4.319 4.350 -0.003 0.000 0.264 211 T C 2.072 176.775 174.700 0.007 0.000 1.042 211 T CA 1.266 63.365 62.100 -0.001 0.000 1.140 211 T CB -0.106 68.755 68.868 -0.011 0.000 0.870 211 T HN 0.528 nan 8.240 nan 0.000 0.445 212 E N 0.737 120.946 120.200 0.015 0.000 2.097 212 E HA -0.164 4.184 4.350 -0.003 0.000 0.196 212 E C 2.130 178.744 176.600 0.023 0.000 1.000 212 E CA 1.256 57.667 56.400 0.018 0.000 0.804 212 E CB -0.123 29.595 29.700 0.030 0.000 0.740 212 E HN 0.264 nan 8.360 nan 0.000 0.454 213 V N 0.434 120.367 119.914 0.032 0.000 2.270 213 V HA -0.235 3.883 4.120 -0.003 0.000 0.245 213 V C 2.488 178.591 176.094 0.015 0.000 1.043 213 V CA 1.493 63.809 62.300 0.027 0.000 1.014 213 V CB -0.357 31.483 31.823 0.030 0.000 0.645 213 V HN 0.219 nan 8.190 nan 0.000 0.447 214 V N 0.090 120.011 119.914 0.012 0.000 2.380 214 V HA -0.331 3.787 4.120 -0.003 0.000 0.251 214 V C 2.482 178.578 176.094 0.004 0.000 1.063 214 V CA 2.467 64.771 62.300 0.006 0.000 1.055 214 V CB -0.580 31.245 31.823 0.003 0.000 0.657 214 V HN 0.665 nan 8.190 nan 0.000 0.455 215 E N 0.638 120.840 120.200 0.004 0.000 2.015 215 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 215 E C 2.168 178.769 176.600 0.002 0.000 0.991 215 E CA 1.534 57.935 56.400 0.001 0.000 0.802 215 E CB -0.557 29.143 29.700 -0.001 0.000 0.759 215 E HN 0.476 nan 8.360 nan 0.000 0.447 216 A N 0.584 123.407 122.820 0.005 0.000 2.076 216 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 216 A C 1.864 179.451 177.584 0.005 0.000 1.160 216 A CA 1.507 53.548 52.037 0.006 0.000 0.653 216 A CB -0.428 18.578 19.000 0.010 0.000 0.801 216 A HN 0.163 nan 8.150 nan 0.000 0.455 217 K N -1.016 119.387 120.400 0.005 0.000 2.426 217 K HA 0.307 4.626 4.320 -0.003 0.000 0.193 217 K C 0.679 177.280 176.600 0.001 0.000 1.028 217 K CA 0.502 56.791 56.287 0.003 0.000 1.047 217 K CB -0.197 32.305 32.500 0.003 0.000 0.821 217 K HN 0.585 nan 8.250 nan 0.000 0.513 218 A N 1.266 124.087 122.820 0.001 0.000 2.312 218 A HA -0.185 4.133 4.320 -0.003 0.000 0.286 218 A C 1.058 178.641 177.584 -0.001 0.000 1.425 218 A CA 0.944 52.980 52.037 -0.001 0.000 0.748 218 A CB -2.240 16.759 19.000 -0.001 0.000 1.126 218 A HN 0.683 nan 8.150 nan 0.000 0.368 219 G N -1.636 107.163 108.800 -0.001 0.000 2.179 219 G HA2 -0.037 3.922 3.960 -0.003 0.000 0.260 219 G HA3 -0.037 3.922 3.960 -0.003 0.000 0.260 219 G C 1.720 176.618 174.900 -0.003 0.000 0.977 219 G CA 1.223 46.322 45.100 -0.002 0.000 0.641 219 G HN 2.309 nan 8.290 nan 0.000 0.533 220 G N -0.261 108.538 108.800 -0.002 0.000 2.920 220 G HA2 0.588 4.546 3.960 -0.003 0.000 0.208 220 G HA3 0.588 4.546 3.960 -0.003 0.000 0.208 220 G C 1.107 176.005 174.900 -0.003 0.000 1.159 220 G CA 1.538 46.637 45.100 -0.003 0.000 0.784 220 G HN 2.027 nan 8.290 nan 0.000 0.535 221 G N -0.963 107.835 108.800 -0.003 0.000 2.331 221 G HA2 0.383 4.341 3.960 -0.003 0.000 0.402 221 G HA3 0.383 4.341 3.960 -0.003 0.000 0.402 221 G C -0.149 174.750 174.900 -0.001 0.000 1.275 221 G CA 0.013 45.111 45.100 -0.003 0.000 1.003 221 G HN 1.027 nan 8.290 nan 0.000 0.500 222 S N -0.681 115.018 115.700 -0.001 0.000 2.721 222 S HA 0.869 5.337 4.470 -0.003 0.000 0.296 222 S C 0.704 175.306 174.600 0.004 0.000 1.093 222 S CA 0.327 58.529 58.200 0.004 0.000 0.959 222 S CB 1.111 64.314 63.200 0.005 0.000 1.301 222 S HN 2.413 nan 8.310 nan 0.000 0.550 223 A N 1.214 124.040 122.820 0.009 0.000 2.515 223 A HA 0.456 4.775 4.320 -0.003 0.000 0.263 223 A C 1.121 178.704 177.584 -0.002 0.000 1.096 223 A CA 0.256 52.297 52.037 0.007 0.000 0.769 223 A CB -0.923 18.085 19.000 0.013 0.000 1.040 223 A HN 0.966 nan 8.150 nan 0.000 0.505 224 T N 0.587 115.139 114.554 -0.004 0.000 3.056 224 T HA 0.115 4.463 4.350 -0.003 0.000 0.243 224 T C 1.599 176.293 174.700 -0.010 0.000 0.995 224 T CA 0.552 62.646 62.100 -0.009 0.000 1.091 224 T CB -0.419 68.444 68.868 -0.009 0.000 0.990 224 T HN 0.331 nan 8.240 nan 0.000 0.464 225 L N 2.354 123.573 121.223 -0.007 0.000 2.068 225 L HA 0.042 4.380 4.340 -0.003 0.000 0.204 225 L C 3.182 180.046 176.870 -0.010 0.000 1.076 225 L CA 1.504 56.340 54.840 -0.007 0.000 0.753 225 L CB -0.733 41.323 42.059 -0.004 0.000 0.910 225 L HN 0.437 nan 8.230 nan 0.000 0.439 226 S N -0.287 115.406 115.700 -0.010 0.000 2.383 226 S HA -0.228 4.240 4.470 -0.003 0.000 0.227 226 S C 1.964 176.551 174.600 -0.021 0.000 1.026 226 S CA 1.174 59.364 58.200 -0.017 0.000 0.981 226 S CB -0.436 62.752 63.200 -0.019 0.000 0.818 226 S HN 0.263 nan 8.310 nan 0.000 0.472 227 M N 3.123 122.711 119.600 -0.020 0.000 2.132 227 M HA 0.171 4.649 4.480 -0.003 0.000 0.263 227 M C 2.076 178.360 176.300 -0.026 0.000 1.065 227 M CA 1.561 56.843 55.300 -0.031 0.000 1.122 227 M CB -1.458 31.123 32.600 -0.033 0.000 1.365 227 M HN 0.356 nan 8.290 nan 0.000 0.411 228 G N -0.696 108.093 108.800 -0.017 0.000 2.459 228 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.217 228 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.217 228 G C 1.369 176.266 174.900 -0.006 0.000 1.183 228 G CA 1.255 46.349 45.100 -0.011 0.000 0.776 228 G HN 0.549 nan 8.290 nan 0.000 0.552 229 Q N 0.925 120.721 119.800 -0.008 0.000 2.096 229 Q HA 0.033 4.371 4.340 -0.003 0.000 0.204 229 Q C 2.597 178.597 176.000 -0.001 0.000 0.982 229 Q CA 2.265 58.065 55.803 -0.005 0.000 0.850 229 Q CB -0.731 28.001 28.738 -0.011 0.000 0.901 229 Q HN 0.394 nan 8.270 nan 0.000 0.422 230 A N 0.081 122.896 122.820 -0.008 0.000 1.930 230 A HA 0.059 4.377 4.320 -0.003 0.000 0.217 230 A C 2.275 179.874 177.584 0.026 0.000 1.175 230 A CA 1.700 53.735 52.037 -0.003 0.000 0.627 230 A CB -1.055 17.926 19.000 -0.031 0.000 0.815 230 A HN 0.537 nan 8.150 nan 0.000 0.443 231 A N -0.299 122.529 122.820 0.014 0.000 1.969 231 A HA 0.259 4.578 4.320 -0.003 0.000 0.218 231 A C 2.411 180.046 177.584 0.085 0.000 1.169 231 A CA 1.743 53.809 52.037 0.047 0.000 0.635 231 A CB -0.758 18.248 19.000 0.010 0.000 0.810 231 A HN 0.941 nan 8.150 nan 0.000 0.445 232 A N -0.191 122.655 122.820 0.043 0.000 1.929 232 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 232 A C 2.206 179.803 177.584 0.021 0.000 1.176 232 A CA 1.457 53.509 52.037 0.026 0.000 0.628 232 A CB -0.449 18.557 19.000 0.010 0.000 0.816 232 A HN 0.560 nan 8.150 nan 0.000 0.444 233 R N -1.362 119.158 120.500 0.034 0.000 2.070 233 R HA -0.174 4.164 4.340 -0.003 0.000 0.232 233 R C 2.002 178.312 176.300 0.017 0.000 1.138 233 R CA 2.027 58.141 56.100 0.022 0.000 0.936 233 R CB -0.614 29.707 30.300 0.034 0.000 0.839 233 R HN 0.437 nan 8.270 nan 0.000 0.429 234 F N 1.010 120.920 119.950 -0.066 0.000 2.120 234 F HA -0.108 4.417 4.527 -0.003 0.000 0.300 234 F C 1.996 177.727 175.800 -0.116 0.000 1.095 234 F CA 2.129 60.072 58.000 -0.094 0.000 1.249 234 F CB -0.778 38.161 39.000 -0.102 0.000 0.995 234 F HN 0.190 nan 8.300 nan 0.000 0.480 235 G N 0.358 109.117 108.800 -0.067 0.000 2.408 235 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.217 235 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.217 235 G C 1.741 176.527 174.900 -0.189 0.000 1.150 235 G CA 0.985 45.999 45.100 -0.144 0.000 0.776 235 G HN 0.443 nan 8.290 nan 0.000 0.542 236 L N 0.626 121.771 121.223 -0.131 0.000 2.093 236 L HA -0.032 4.307 4.340 -0.003 0.000 0.208 236 L C 3.136 179.915 176.870 -0.151 0.000 1.085 236 L CA 0.890 55.664 54.840 -0.109 0.000 0.755 236 L CB -0.254 41.766 42.059 -0.065 0.000 0.904 236 L HN 0.154 nan 8.230 nan 0.000 0.435 237 S N -0.060 115.514 115.700 -0.211 0.000 2.382 237 S HA -0.124 4.344 4.470 -0.003 0.000 0.228 237 S C 1.961 176.389 174.600 -0.287 0.000 1.027 237 S CA 1.062 59.125 58.200 -0.228 0.000 0.991 237 S CB -0.177 62.870 63.200 -0.254 0.000 0.823 237 S HN 0.287 nan 8.310 nan 0.000 0.469 238 L N 0.907 121.869 121.223 -0.435 0.000 2.027 238 L HA -0.090 4.248 4.340 -0.003 0.000 0.206 238 L C 2.298 179.043 176.870 -0.209 0.000 1.074 238 L CA 1.080 55.681 54.840 -0.397 0.000 0.745 238 L CB -0.459 41.291 42.059 -0.516 0.000 0.898 238 L HN 0.211 nan 8.230 nan 0.000 0.433 239 V N -0.186 119.627 119.914 -0.169 0.000 2.343 239 V HA -0.306 3.812 4.120 -0.003 0.000 0.247 239 V C 2.557 178.604 176.094 -0.077 0.000 1.051 239 V CA 1.778 64.019 62.300 -0.099 0.000 1.036 239 V CB -0.569 31.208 31.823 -0.076 0.000 0.654 239 V HN 0.427 nan 8.190 nan 0.000 0.451 240 R N -0.129 120.320 120.500 -0.085 0.000 2.096 240 R HA -0.101 4.238 4.340 -0.003 0.000 0.235 240 R C 2.402 178.669 176.300 -0.055 0.000 1.127 240 R CA 1.461 57.524 56.100 -0.062 0.000 0.968 240 R CB -0.558 29.705 30.300 -0.062 0.000 0.861 240 R HN 0.549 nan 8.270 nan 0.000 0.440 241 A N 1.049 123.826 122.820 -0.071 0.000 1.873 241 A HA -0.103 4.215 4.320 -0.003 0.000 0.215 241 A C 2.124 179.689 177.584 -0.032 0.000 1.186 241 A CA 1.065 53.072 52.037 -0.049 0.000 0.616 241 A CB -0.538 18.427 19.000 -0.059 0.000 0.823 241 A HN 0.181 nan 8.150 nan 0.000 0.442 242 L N -0.688 120.511 121.223 -0.039 0.000 2.187 242 L HA -0.225 4.113 4.340 -0.003 0.000 0.213 242 L C 2.460 179.320 176.870 -0.016 0.000 1.100 242 L CA 1.241 56.068 54.840 -0.021 0.000 0.765 242 L CB -0.518 41.526 42.059 -0.025 0.000 0.904 242 L HN 0.505 nan 8.230 nan 0.000 0.437 243 Q N -0.438 119.348 119.800 -0.022 0.000 2.444 243 Q HA 0.052 4.391 4.340 -0.003 0.000 0.206 243 Q C 1.437 177.429 176.000 -0.012 0.000 0.948 243 Q CA 0.589 56.382 55.803 -0.016 0.000 0.946 243 Q CB 0.466 29.193 28.738 -0.019 0.000 1.027 243 Q HN 0.640 nan 8.270 nan 0.000 0.513 244 G N 1.350 110.143 108.800 -0.012 0.000 2.195 244 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.224 244 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.224 244 G C -0.016 174.879 174.900 -0.009 0.000 0.990 244 G CA 0.009 45.105 45.100 -0.008 0.000 0.639 244 G HN 0.375 nan 8.290 nan 0.000 0.514 245 E N 0.800 120.992 120.200 -0.014 0.000 2.418 245 E HA 0.389 4.737 4.350 -0.003 0.000 0.261 245 E C 0.424 177.018 176.600 -0.010 0.000 1.070 245 E CA 0.281 56.673 56.400 -0.013 0.000 0.931 245 E CB 0.268 29.956 29.700 -0.020 0.000 0.954 245 E HN 0.464 nan 8.360 nan 0.000 0.439 246 Q N 1.153 120.950 119.800 -0.005 0.000 2.416 246 Q HA 0.417 4.755 4.340 -0.003 0.000 0.279 246 Q C 0.317 176.318 176.000 0.001 0.000 1.101 246 Q CA -0.288 55.515 55.803 0.000 0.000 0.830 246 Q CB 1.970 30.709 28.738 0.003 0.000 1.402 246 Q HN 0.912 nan 8.270 nan 0.000 0.445 247 G N -0.021 108.783 108.800 0.007 0.000 2.159 247 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.256 247 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.256 247 G C 0.041 174.946 174.900 0.008 0.000 0.977 247 G CA 0.162 45.268 45.100 0.010 0.000 0.652 247 G HN 0.376 nan 8.290 nan 0.000 0.531 248 V N 1.226 121.142 119.914 0.002 0.000 2.397 248 V HA 0.465 4.583 4.120 -0.003 0.000 0.262 248 V C 0.610 176.710 176.094 0.010 0.000 1.047 248 V CA -0.244 62.052 62.300 -0.007 0.000 1.003 248 V CB 1.308 33.113 31.823 -0.030 0.000 1.037 248 V HN 0.246 nan 8.190 nan 0.000 0.480 249 V N 5.276 125.202 119.914 0.020 0.000 2.495 249 V HA 0.637 4.755 4.120 -0.003 0.000 0.298 249 V C -0.244 175.883 176.094 0.056 0.000 1.031 249 V CA -0.517 61.811 62.300 0.046 0.000 0.871 249 V CB 2.039 33.893 31.823 0.051 0.000 0.988 249 V HN 0.817 nan 8.190 nan 0.000 0.432 250 E N 1.750 122.006 120.200 0.093 0.000 2.343 250 E HA 0.391 4.739 4.350 -0.003 0.000 0.278 250 E C -1.367 175.339 176.600 0.178 0.000 0.910 250 E CA -0.423 56.055 56.400 0.130 0.000 0.757 250 E CB 2.188 31.980 29.700 0.154 0.000 1.218 250 E HN 0.636 nan 8.360 nan 0.000 0.435 251 C N 1.602 120.997 119.300 0.159 0.000 2.536 251 C HA 0.859 5.318 4.460 -0.003 0.000 0.396 251 C C 0.434 175.543 174.990 0.197 0.000 1.279 251 C CA 0.003 59.114 59.018 0.154 0.000 2.148 251 C CB -0.246 27.552 27.740 0.096 0.000 2.584 251 C HN 0.704 nan 8.230 nan 0.000 0.579 252 A N 1.983 124.937 122.820 0.223 0.000 2.599 252 A HA 0.564 4.882 4.320 -0.003 0.000 0.294 252 A C -1.705 176.044 177.584 0.276 0.000 1.055 252 A CA -0.493 51.697 52.037 0.255 0.000 0.683 252 A CB 0.445 19.741 19.000 0.494 0.000 1.278 252 A HN 0.756 nan 8.150 nan 0.000 0.412 253 Y N 1.974 122.329 120.300 0.092 0.000 2.452 253 Y HA 0.505 5.054 4.550 -0.002 0.000 0.348 253 Y C 0.128 176.124 175.900 0.161 0.000 0.985 253 Y CA 0.403 58.557 58.100 0.090 0.000 1.214 253 Y CB 0.834 39.301 38.460 0.013 0.000 1.136 253 Y HN 1.133 nan 8.280 nan 0.000 0.523 254 V N 2.254 122.192 119.914 0.041 0.000 3.181 254 V HA 0.518 4.636 4.120 -0.003 0.000 0.308 254 V C -0.792 175.376 176.094 0.124 0.000 1.214 254 V CA -1.411 60.930 62.300 0.069 0.000 1.053 254 V CB 1.883 33.680 31.823 -0.045 0.000 1.069 254 V HN 0.649 nan 8.190 nan 0.000 0.441 255 E N 0.362 120.643 120.200 0.136 0.000 2.290 255 E HA 0.575 4.923 4.350 -0.003 0.000 0.277 255 E C 0.167 176.698 176.600 -0.116 0.000 1.035 255 E CA 0.590 56.875 56.400 -0.192 0.000 0.873 255 E CB 1.185 30.751 29.700 -0.222 0.000 1.029 255 E HN 1.064 nan 8.360 nan 0.000 0.419 256 G N 2.381 111.108 108.800 -0.122 0.000 3.252 256 G HA2 0.020 3.978 3.960 -0.003 0.000 0.181 256 G HA3 0.020 3.978 3.960 -0.003 0.000 0.181 256 G C 0.057 174.900 174.900 -0.095 0.000 1.187 256 G CA -0.093 44.968 45.100 -0.064 0.000 0.886 256 G HN 0.652 nan 8.290 nan 0.000 0.615 257 D N -0.819 119.533 120.400 -0.079 0.000 2.378 257 D HA 0.166 4.805 4.640 -0.003 0.000 0.227 257 D C 1.631 177.852 176.300 -0.131 0.000 1.012 257 D CA 0.878 54.818 54.000 -0.099 0.000 0.905 257 D CB -0.540 40.205 40.800 -0.092 0.000 0.895 257 D HN 1.319 nan 8.370 nan 0.000 0.532 258 G N 1.009 109.725 108.800 -0.141 0.000 2.225 258 G HA2 -0.444 3.514 3.960 -0.003 0.000 0.267 258 G HA3 -0.444 3.514 3.960 -0.003 0.000 0.267 258 G C 0.726 175.499 174.900 -0.213 0.000 1.024 258 G CA 0.725 45.733 45.100 -0.154 0.000 0.784 258 G HN 0.552 nan 8.290 nan 0.000 0.507 259 Q N -1.642 117.970 119.800 -0.314 0.000 2.167 259 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 259 Q C 1.881 177.460 176.000 -0.703 0.000 0.970 259 Q CA 1.822 57.315 55.803 -0.516 0.000 0.855 259 Q CB -0.030 28.309 28.738 -0.666 0.000 0.911 259 Q HN 0.746 nan 8.270 nan 0.000 0.438 260 Y N -1.181 118.931 120.300 -0.313 0.000 2.506 260 Y HA 0.499 5.048 4.550 -0.003 0.000 0.287 260 Y C 0.615 176.440 175.900 -0.125 0.000 1.147 260 Y CA 0.224 58.144 58.100 -0.299 0.000 1.241 260 Y CB 0.737 38.791 38.460 -0.676 0.000 1.279 260 Y HN 0.138 nan 8.280 nan 0.000 0.527 261 A N -0.791 122.063 122.820 0.056 0.000 2.599 261 A HA 0.452 4.770 4.320 -0.003 0.000 0.290 261 A C 0.577 178.178 177.584 0.027 0.000 1.101 261 A CA -0.679 51.424 52.037 0.110 0.000 0.674 261 A CB 0.981 20.145 19.000 0.273 0.000 1.277 261 A HN -0.023 nan 8.150 nan 0.000 0.419 262 R N -0.489 119.994 120.500 -0.030 0.000 2.083 262 R HA -0.045 4.294 4.340 -0.003 0.000 0.237 262 R C -0.525 175.531 176.300 -0.406 0.000 1.137 262 R CA 1.632 57.586 56.100 -0.244 0.000 0.951 262 R CB -0.337 29.783 30.300 -0.300 0.000 0.851 262 R HN 0.579 nan 8.270 nan 0.000 0.434 263 F N -0.843 119.078 119.950 -0.048 0.000 2.450 263 F HA 0.434 4.960 4.527 -0.002 0.000 0.332 263 F C -0.343 175.357 175.800 -0.166 0.000 1.093 263 F CA -0.711 57.106 58.000 -0.306 0.000 1.003 263 F CB 1.423 40.027 39.000 -0.660 0.000 1.151 263 F HN -0.119 nan 8.300 nan 0.000 0.474 264 F N 1.119 120.940 119.950 -0.216 0.000 2.672 264 F HA 0.392 4.918 4.527 -0.002 0.000 0.311 264 F C -0.848 175.034 175.800 0.137 0.000 1.113 264 F CA -0.674 57.362 58.000 0.061 0.000 0.996 264 F CB 1.618 40.692 39.000 0.123 0.000 1.286 264 F HN 0.288 nan 8.300 nan 0.000 0.441 265 S N 4.679 120.253 115.700 -0.209 0.000 2.475 265 S HA 0.688 5.156 4.470 -0.003 0.000 0.281 265 S C -0.987 173.545 174.600 -0.113 0.000 1.198 265 S CA -0.169 58.005 58.200 -0.043 0.000 1.063 265 S CB 0.540 63.730 63.200 -0.017 0.000 0.972 265 S HN 0.744 nan 8.310 nan 0.000 0.486 266 Q N 3.640 123.516 119.800 0.126 0.000 2.630 266 Q HA 0.567 4.905 4.340 -0.003 0.000 0.295 266 Q C -3.170 172.930 176.000 0.166 0.000 0.944 266 Q CA -2.329 53.584 55.803 0.184 0.000 0.766 266 Q CB 1.307 30.243 28.738 0.331 0.000 1.471 266 Q HN 0.342 nan 8.270 nan 0.000 0.416 267 P HA 0.162 nan 4.420 nan 0.000 0.268 267 P C -0.925 176.460 177.300 0.141 0.000 1.204 267 P CA 0.193 63.373 63.100 0.133 0.000 0.768 267 P CB 0.562 32.327 31.700 0.109 0.000 0.842 268 L N 2.955 124.268 121.223 0.150 0.000 2.408 268 L HA 0.453 4.791 4.340 -0.003 0.000 0.268 268 L C 0.002 176.947 176.870 0.125 0.000 0.986 268 L CA -1.330 53.601 54.840 0.152 0.000 0.820 268 L CB 2.070 44.261 42.059 0.220 0.000 1.303 268 L HN 0.207 nan 8.230 nan 0.000 0.411 269 L N 3.587 124.869 121.223 0.099 0.000 2.290 269 L HA 0.484 4.822 4.340 -0.003 0.000 0.284 269 L C -0.715 176.205 176.870 0.084 0.000 1.078 269 L CA 0.310 55.194 54.840 0.073 0.000 0.815 269 L CB 0.660 42.752 42.059 0.055 0.000 1.162 269 L HN 0.428 nan 8.230 nan 0.000 0.435 270 L N 5.052 126.314 121.223 0.066 0.000 2.360 270 L HA 0.869 5.208 4.340 -0.003 0.000 0.271 270 L C 0.683 177.577 176.870 0.040 0.000 1.057 270 L CA -0.188 54.695 54.840 0.071 0.000 0.803 270 L CB 1.479 43.551 42.059 0.021 0.000 1.207 270 L HN 0.816 nan 8.230 nan 0.000 0.445 271 G N 0.081 108.909 108.800 0.046 0.000 2.911 271 G HA2 0.281 4.239 3.960 -0.003 0.000 0.299 271 G HA3 0.281 4.239 3.960 -0.003 0.000 0.299 271 G C -0.134 174.780 174.900 0.024 0.000 1.283 271 G CA -0.517 44.599 45.100 0.026 0.000 0.805 271 G HN 0.520 nan 8.290 nan 0.000 0.548 272 K N -0.381 120.028 120.400 0.016 0.000 2.280 272 K HA -0.053 4.265 4.320 -0.003 0.000 0.202 272 K C 0.570 177.183 176.600 0.022 0.000 1.047 272 K CA 1.393 57.688 56.287 0.013 0.000 0.942 272 K CB -0.057 32.448 32.500 0.008 0.000 0.739 272 K HN 0.356 nan 8.250 nan 0.000 0.457 273 N N -0.225 118.493 118.700 0.030 0.000 2.401 273 N HA 0.157 4.895 4.740 -0.003 0.000 0.264 273 N C -0.007 175.541 175.510 0.062 0.000 1.238 273 N CA 0.112 53.183 53.050 0.034 0.000 0.889 273 N CB 1.707 40.203 38.487 0.015 0.000 1.196 273 N HN 0.229 nan 8.380 nan 0.000 0.511 274 G N -0.226 108.635 108.800 0.103 0.000 2.578 274 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.232 274 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.232 274 G C -0.613 174.416 174.900 0.215 0.000 1.176 274 G CA -0.507 44.725 45.100 0.220 0.000 0.968 274 G HN 0.077 nan 8.290 nan 0.000 0.583 275 V N 1.998 122.016 119.914 0.173 0.000 2.450 275 V HA 0.332 4.450 4.120 -0.003 0.000 0.281 275 V C 1.539 177.668 176.094 0.059 0.000 1.019 275 V CA 1.741 64.112 62.300 0.119 0.000 1.062 275 V CB 1.008 32.824 31.823 -0.012 0.000 0.979 275 V HN 0.845 nan 8.190 nan 0.000 0.477 276 E N 3.902 124.144 120.200 0.069 0.000 2.102 276 E HA 0.006 4.354 4.350 -0.003 0.000 0.190 276 E C 0.679 177.298 176.600 0.032 0.000 0.971 276 E CA 0.770 57.194 56.400 0.040 0.000 0.821 276 E CB 0.461 30.184 29.700 0.038 0.000 0.777 276 E HN 0.922 nan 8.360 nan 0.000 0.460 277 E N -0.987 119.240 120.200 0.046 0.000 2.352 277 E HA 0.358 4.707 4.350 -0.003 0.000 0.280 277 E C -1.213 175.422 176.600 0.057 0.000 0.930 277 E CA -0.904 55.520 56.400 0.040 0.000 0.765 277 E CB 1.208 30.929 29.700 0.033 0.000 1.219 277 E HN -0.113 nan 8.360 nan 0.000 0.434 278 R N 2.467 122.997 120.500 0.050 0.000 2.196 278 R HA 0.267 4.605 4.340 -0.003 0.000 0.340 278 R C -0.233 176.112 176.300 0.075 0.000 1.043 278 R CA -0.793 55.350 56.100 0.073 0.000 0.883 278 R CB 0.835 31.173 30.300 0.063 0.000 1.078 278 R HN 0.338 nan 8.270 nan 0.000 0.462 279 K N 1.323 121.777 120.400 0.090 0.000 2.219 279 K HA 0.150 4.469 4.320 -0.003 0.000 0.258 279 K C 0.246 176.904 176.600 0.097 0.000 1.008 279 K CA -0.189 56.148 56.287 0.083 0.000 0.928 279 K CB 0.896 33.446 32.500 0.084 0.000 0.983 279 K HN 0.397 nan 8.250 nan 0.000 0.484 280 S N 1.238 116.988 115.700 0.083 0.000 2.576 280 S HA 0.066 4.534 4.470 -0.003 0.000 0.276 280 S C 1.639 176.306 174.600 0.112 0.000 1.339 280 S CA -0.537 57.719 58.200 0.093 0.000 1.039 280 S CB 0.150 63.393 63.200 0.072 0.000 0.902 280 S HN 0.613 nan 8.310 nan 0.000 0.516 281 I N 0.309 120.962 120.570 0.138 0.000 3.444 281 I HA 0.287 4.455 4.170 -0.003 0.000 0.287 281 I C 1.077 177.258 176.117 0.106 0.000 1.302 281 I CA 0.261 61.645 61.300 0.140 0.000 1.368 281 I CB -1.291 36.814 38.000 0.175 0.000 1.048 281 I HN 0.769 nan 8.210 nan 0.000 0.487 282 G N 1.556 110.413 108.800 0.094 0.000 2.539 282 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.256 282 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.256 282 G C -0.075 174.870 174.900 0.074 0.000 1.233 282 G CA 0.060 45.207 45.100 0.077 0.000 0.936 282 G HN 0.382 nan 8.290 nan 0.000 0.571 283 T N 2.122 116.716 114.554 0.067 0.000 2.729 283 T HA 0.552 4.900 4.350 -0.003 0.000 0.296 283 T C 0.573 175.314 174.700 0.069 0.000 0.928 283 T CA -0.113 62.026 62.100 0.064 0.000 1.045 283 T CB 0.424 69.326 68.868 0.056 0.000 0.902 283 T HN 0.554 nan 8.240 nan 0.000 0.500 284 L N 3.093 124.357 121.223 0.069 0.000 2.322 284 L HA 0.485 4.824 4.340 -0.003 0.000 0.279 284 L C 1.228 178.144 176.870 0.077 0.000 1.036 284 L CA -0.946 53.938 54.840 0.073 0.000 0.807 284 L CB 1.414 43.510 42.059 0.063 0.000 1.226 284 L HN 0.690 nan 8.230 nan 0.000 0.433 285 S N 1.566 117.323 115.700 0.096 0.000 2.633 285 S HA 0.305 4.774 4.470 -0.003 0.000 0.257 285 S C 1.101 175.763 174.600 0.104 0.000 1.265 285 S CA 0.030 58.293 58.200 0.105 0.000 0.980 285 S CB 1.245 64.525 63.200 0.133 0.000 1.017 285 S HN 0.694 nan 8.310 nan 0.000 0.577 286 A N 0.150 123.035 122.820 0.108 0.000 1.929 286 A HA 0.094 4.412 4.320 -0.003 0.000 0.216 286 A C 1.857 179.498 177.584 0.094 0.000 1.176 286 A CA 1.197 53.285 52.037 0.086 0.000 0.628 286 A CB -1.107 17.942 19.000 0.082 0.000 0.816 286 A HN 0.884 nan 8.150 nan 0.000 0.444 287 F N 1.052 121.011 119.950 0.014 0.000 2.051 287 F HA -0.165 4.360 4.527 -0.003 0.000 0.296 287 F C 2.186 177.987 175.800 0.002 0.000 1.122 287 F CA 2.313 60.316 58.000 0.006 0.000 1.201 287 F CB -0.391 38.609 39.000 -0.001 0.000 0.978 287 F HN 0.341 nan 8.300 nan 0.000 0.472 288 E N -0.255 120.059 120.200 0.189 0.000 2.049 288 E HA -0.353 3.996 4.350 -0.003 0.000 0.198 288 E C 2.116 178.692 176.600 -0.042 0.000 1.007 288 E CA 1.619 58.062 56.400 0.070 0.000 0.809 288 E CB -0.401 29.378 29.700 0.131 0.000 0.749 288 E HN 0.403 nan 8.360 nan 0.000 0.450 289 Q N 1.246 121.042 119.800 -0.007 0.000 2.077 289 Q HA -0.248 4.090 4.340 -0.003 0.000 0.206 289 Q C 1.715 177.681 176.000 -0.058 0.000 0.989 289 Q CA 2.193 57.988 55.803 -0.013 0.000 0.853 289 Q CB -0.403 28.345 28.738 0.016 0.000 0.907 289 Q HN 0.184 nan 8.270 nan 0.000 0.418 290 N N -0.999 117.637 118.700 -0.107 0.000 2.120 290 N HA -0.103 4.635 4.740 -0.003 0.000 0.188 290 N C 1.412 176.803 175.510 -0.198 0.000 1.024 290 N CA 1.585 54.548 53.050 -0.145 0.000 0.852 290 N CB -0.369 38.011 38.487 -0.178 0.000 1.003 290 N HN 0.380 nan 8.380 nan 0.000 0.424 291 A N 0.130 122.764 122.820 -0.311 0.000 1.930 291 A HA -0.057 4.261 4.320 -0.003 0.000 0.217 291 A C 2.065 179.573 177.584 -0.125 0.000 1.175 291 A CA 0.953 52.825 52.037 -0.274 0.000 0.627 291 A CB -0.815 17.969 19.000 -0.359 0.000 0.815 291 A HN 0.375 nan 8.150 nan 0.000 0.443 292 L N 0.241 121.410 121.223 -0.090 0.000 1.989 292 L HA -0.186 4.152 4.340 -0.003 0.000 0.211 292 L C 2.171 179.039 176.870 -0.004 0.000 1.071 292 L CA 2.566 57.382 54.840 -0.041 0.000 0.749 292 L CB -0.826 41.187 42.059 -0.077 0.000 0.890 292 L HN 0.534 nan 8.230 nan 0.000 0.431 293 E N -0.818 119.379 120.200 -0.005 0.000 2.077 293 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 293 E C 1.956 178.561 176.600 0.010 0.000 0.989 293 E CA 1.029 57.443 56.400 0.022 0.000 0.800 293 E CB -0.545 29.163 29.700 0.013 0.000 0.746 293 E HN 0.667 nan 8.360 nan 0.000 0.452 294 G N 1.033 109.819 108.800 -0.024 0.000 2.679 294 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.212 294 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.212 294 G C 1.457 176.350 174.900 -0.011 0.000 1.137 294 G CA 0.724 45.809 45.100 -0.025 0.000 0.787 294 G HN 0.267 nan 8.290 nan 0.000 0.534 295 M N -1.572 118.031 119.600 0.006 0.000 2.567 295 M HA 0.382 4.861 4.480 -0.003 0.000 0.261 295 M C 1.914 178.250 176.300 0.061 0.000 1.180 295 M CA 0.161 55.473 55.300 0.021 0.000 1.143 295 M CB -0.052 32.559 32.600 0.018 0.000 1.319 295 M HN -0.054 nan 8.290 nan 0.000 0.490 296 L N 2.351 123.624 121.223 0.084 0.000 2.051 296 L HA -0.234 4.104 4.340 -0.003 0.000 0.214 296 L C 1.883 178.811 176.870 0.097 0.000 1.076 296 L CA 2.036 56.949 54.840 0.122 0.000 0.758 296 L CB -1.007 41.128 42.059 0.126 0.000 0.890 296 L HN 0.413 nan 8.230 nan 0.000 0.433 297 D N -1.887 118.550 120.400 0.062 0.000 2.224 297 D HA -0.103 4.535 4.640 -0.003 0.000 0.205 297 D C 2.021 178.350 176.300 0.047 0.000 0.965 297 D CA 1.315 55.344 54.000 0.049 0.000 0.852 297 D CB 0.162 40.980 40.800 0.029 0.000 0.947 297 D HN 0.344 nan 8.370 nan 0.000 0.494 298 T N 1.128 115.708 114.554 0.043 0.000 2.812 298 T HA -0.032 4.316 4.350 -0.003 0.000 0.264 298 T C 2.097 176.830 174.700 0.054 0.000 1.042 298 T CA 0.182 62.301 62.100 0.032 0.000 1.140 298 T CB -0.110 68.766 68.868 0.014 0.000 0.870 298 T HN 0.128 nan 8.240 nan 0.000 0.445 299 L N 0.620 121.898 121.223 0.093 0.000 2.042 299 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 299 L C 2.502 179.471 176.870 0.165 0.000 1.076 299 L CA 1.629 56.558 54.840 0.149 0.000 0.749 299 L CB -0.268 41.928 42.059 0.229 0.000 0.893 299 L HN 0.281 nan 8.230 nan 0.000 0.432 300 K N -0.362 120.120 120.400 0.137 0.000 2.097 300 K HA -0.239 4.079 4.320 -0.003 0.000 0.205 300 K C 2.090 178.746 176.600 0.094 0.000 1.050 300 K CA 1.279 57.639 56.287 0.123 0.000 0.938 300 K CB -0.120 32.434 32.500 0.091 0.000 0.718 300 K HN 0.219 nan 8.250 nan 0.000 0.442 301 K N 1.297 121.734 120.400 0.062 0.000 2.057 301 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 301 K C 1.261 177.873 176.600 0.020 0.000 1.049 301 K CA 1.872 58.176 56.287 0.028 0.000 0.931 301 K CB 0.031 32.535 32.500 0.007 0.000 0.714 301 K HN -0.012 nan 8.250 nan 0.000 0.440 302 D N 0.822 121.244 120.400 0.037 0.000 2.117 302 D HA -0.136 4.502 4.640 -0.003 0.000 0.197 302 D C 1.887 178.233 176.300 0.076 0.000 0.987 302 D CA 1.141 55.157 54.000 0.028 0.000 0.829 302 D CB -0.076 40.750 40.800 0.043 0.000 0.961 302 D HN 0.301 nan 8.370 nan 0.000 0.460 303 I N 0.659 121.319 120.570 0.151 0.000 2.353 303 I HA -0.172 3.996 4.170 -0.003 0.000 0.248 303 I C 2.364 178.580 176.117 0.164 0.000 1.119 303 I CA 0.752 62.181 61.300 0.215 0.000 1.417 303 I CB -0.097 38.104 38.000 0.334 0.000 1.078 303 I HN -0.081 nan 8.210 nan 0.000 0.421 304 A N 0.635 123.523 122.820 0.113 0.000 1.898 304 A HA -0.187 4.132 4.320 -0.003 0.000 0.216 304 A C 2.267 179.897 177.584 0.077 0.000 1.181 304 A CA 1.281 53.370 52.037 0.087 0.000 0.620 304 A CB -0.786 18.248 19.000 0.056 0.000 0.819 304 A HN 0.366 nan 8.150 nan 0.000 0.442 305 L N -0.102 121.138 121.223 0.029 0.000 2.079 305 L HA -0.113 4.225 4.340 -0.003 0.000 0.210 305 L C 2.369 179.317 176.870 0.129 0.000 1.081 305 L CA 2.108 56.931 54.840 -0.028 0.000 0.752 305 L CB -0.493 41.426 42.059 -0.233 0.000 0.896 305 L HN 0.347 nan 8.230 nan 0.000 0.433 306 G N -2.230 106.666 108.800 0.160 0.000 2.453 306 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.215 306 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.215 306 G C 1.436 176.492 174.900 0.259 0.000 1.147 306 G CA 0.392 45.639 45.100 0.245 0.000 0.802 306 G HN 0.450 nan 8.290 nan 0.000 0.535 307 Q N -0.108 119.807 119.800 0.191 0.000 2.016 307 Q HA -0.057 4.281 4.340 -0.003 0.000 0.200 307 Q C 2.371 178.462 176.000 0.151 0.000 0.978 307 Q CA 1.363 57.260 55.803 0.156 0.000 0.833 307 Q CB -0.168 28.646 28.738 0.127 0.000 0.895 307 Q HN 0.641 nan 8.270 nan 0.000 0.427 308 E N 0.362 120.652 120.200 0.150 0.000 2.058 308 E HA -0.246 4.103 4.350 -0.003 0.000 0.194 308 E C 1.756 178.455 176.600 0.164 0.000 0.997 308 E CA 1.157 57.633 56.400 0.127 0.000 0.801 308 E CB -0.215 29.552 29.700 0.112 0.000 0.746 308 E HN 0.316 nan 8.360 nan 0.000 0.450 309 F N 0.549 120.579 119.950 0.133 0.000 2.184 309 F HA -0.244 4.282 4.527 -0.002 0.000 0.301 309 F C 1.839 177.685 175.800 0.077 0.000 1.076 309 F CA 1.461 59.556 58.000 0.157 0.000 1.295 309 F CB -0.056 39.106 39.000 0.269 0.000 1.026 309 F HN -0.057 nan 8.300 nan 0.000 0.494 310 V N 0.263 120.222 119.914 0.075 0.000 2.436 310 V HA -0.173 3.945 4.120 -0.003 0.000 0.240 310 V C 2.128 178.178 176.094 -0.073 0.000 1.040 310 V CA 1.690 63.966 62.300 -0.040 0.000 1.052 310 V CB -0.541 31.342 31.823 0.100 0.000 0.707 310 V HN 0.305 nan 8.190 nan 0.000 0.469 311 N N 0.481 119.173 118.700 -0.014 0.000 2.080 311 N HA -0.105 4.633 4.740 -0.003 0.000 0.189 311 N C 1.244 176.731 175.510 -0.038 0.000 1.036 311 N CA 0.801 53.839 53.050 -0.019 0.000 0.846 311 N CB -0.129 38.362 38.487 0.007 0.000 1.015 311 N HN 0.466 nan 8.380 nan 0.000 0.423 312 K N 0.000 120.381 120.400 -0.032 0.000 2.780 312 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 312 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 312 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543