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 3lqf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYRTVFRLD GACAAVTGAG SGIGLEICRA FAASGARLIL IDREAAALDR DATA SEQUENCE AAQELGAAVA ARIVADVTDA EAMTAAAAEA EAVAPVSILV NSAGIARLHD DATA SEQUENCE ALETDDATWR QVMAVNVDGM FWASRAFGRA MVARGAGAIV NLGSMSGTIV DATA SEQUENCE NRPQFASSYM ASKGAVHQLT RALAAEWAGR GVRVNALAPG YVATEMTLKM DATA SEQUENCE RERPELFETW LDMTPMGRCG EPSEIAAAAL FLASPAASYV TGAILAVDGG DATA SEQUENCE YTVW 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 0.000 176.139 176.300 -0.268 0.000 1.140 1 M CA 0.000 55.074 55.300 -0.377 0.000 0.988 1 M CB 0.000 32.128 32.600 -0.787 0.000 1.302 2 D N 0.123 120.392 120.400 -0.219 0.000 2.217 2 D HA 0.183 4.824 4.640 0.002 0.000 0.248 2 D C -0.087 176.091 176.300 -0.204 0.000 1.008 2 D CA -0.294 53.576 54.000 -0.217 0.000 0.914 2 D CB 0.898 41.657 40.800 -0.067 0.000 1.182 2 D HN 0.287 nan 8.370 nan 0.000 0.451 3 Y N 0.871 121.166 120.300 -0.009 0.000 2.421 3 Y HA -0.020 4.531 4.550 0.001 0.000 0.292 3 Y C 2.559 178.504 175.900 0.076 0.000 1.136 3 Y CA 0.674 58.781 58.100 0.013 0.000 1.255 3 Y CB -0.144 38.346 38.460 0.049 0.000 0.991 3 Y HN 0.319 nan 8.280 nan 0.000 0.552 4 R N -0.762 119.849 120.500 0.186 0.000 2.189 4 R HA -0.067 4.274 4.340 0.002 0.000 0.218 4 R C 1.657 178.037 176.300 0.133 0.000 1.074 4 R CA 1.696 57.889 56.100 0.155 0.000 0.991 4 R CB -0.286 30.074 30.300 0.101 0.000 0.883 4 R HN 0.372 nan 8.270 nan 0.000 0.457 5 T N -3.898 110.701 114.554 0.074 0.000 3.043 5 T HA 0.130 4.481 4.350 0.002 0.000 0.272 5 T C 1.375 176.067 174.700 -0.014 0.000 0.990 5 T CA -0.258 61.867 62.100 0.041 0.000 0.897 5 T CB 0.576 69.446 68.868 0.003 0.000 1.111 5 T HN -0.022 nan 8.240 nan 0.000 0.529 6 V N 0.619 120.481 119.914 -0.087 0.000 2.759 6 V HA 0.134 4.255 4.120 0.002 0.000 0.256 6 V C 1.273 177.154 176.094 -0.355 0.000 1.080 6 V CA 1.324 63.455 62.300 -0.281 0.000 1.101 6 V CB -0.833 30.733 31.823 -0.428 0.000 0.698 6 V HN 0.623 nan 8.190 nan 0.000 0.477 7 F N 0.165 120.140 119.950 0.042 0.000 2.765 7 F HA 0.328 4.856 4.527 0.001 0.000 0.302 7 F C 1.436 177.225 175.800 -0.017 0.000 1.111 7 F CA -0.236 57.788 58.000 0.040 0.000 1.359 7 F CB -0.084 38.965 39.000 0.081 0.000 1.097 7 F HN 0.010 nan 8.300 nan 0.000 0.577 8 R N 0.744 121.299 120.500 0.091 0.000 2.543 8 R HA 0.454 4.795 4.340 0.002 0.000 0.268 8 R C 0.328 176.599 176.300 -0.047 0.000 1.067 8 R CA -0.338 55.779 56.100 0.028 0.000 1.142 8 R CB 0.829 31.146 30.300 0.028 0.000 1.110 8 R HN 0.208 nan 8.270 nan 0.000 0.549 9 L N 0.637 121.819 121.223 -0.068 0.000 3.267 9 L HA 0.219 4.560 4.340 0.002 0.000 0.289 9 L C -0.359 176.476 176.870 -0.060 0.000 1.260 9 L CA -0.313 54.464 54.840 -0.106 0.000 1.034 9 L CB 0.410 42.350 42.059 -0.198 0.000 1.413 9 L HN 0.378 nan 8.230 nan 0.000 0.594 10 D N 2.085 122.464 120.400 -0.035 0.000 2.531 10 D HA 0.083 4.724 4.640 0.002 0.000 0.239 10 D C 1.277 177.562 176.300 -0.024 0.000 1.144 10 D CA 1.540 55.529 54.000 -0.019 0.000 0.869 10 D CB 1.244 42.037 40.800 -0.012 0.000 1.160 10 D HN 0.421 nan 8.370 nan 0.000 0.484 11 G N 1.174 109.966 108.800 -0.015 0.000 2.159 11 G HA2 -0.149 3.812 3.960 0.002 0.000 0.256 11 G HA3 -0.149 3.812 3.960 0.002 0.000 0.256 11 G C 0.290 175.180 174.900 -0.016 0.000 0.977 11 G CA 0.259 45.351 45.100 -0.014 0.000 0.652 11 G HN 0.858 nan 8.290 nan 0.000 0.531 12 A N -1.119 121.689 122.820 -0.021 0.000 2.320 12 A HA 0.773 5.094 4.320 0.002 0.000 0.334 12 A C 0.278 177.863 177.584 0.002 0.000 1.147 12 A CA 0.134 52.159 52.037 -0.021 0.000 0.820 12 A CB 1.685 20.655 19.000 -0.050 0.000 1.218 12 A HN 1.677 nan 8.150 nan 0.000 0.482 13 C N 1.908 121.217 119.300 0.015 0.000 2.369 13 C HA 0.814 5.275 4.460 0.002 0.000 0.322 13 C C 0.262 175.282 174.990 0.050 0.000 1.258 13 C CA 0.109 59.149 59.018 0.037 0.000 1.487 13 C CB -0.240 27.524 27.740 0.040 0.000 2.165 13 C HN 1.224 nan 8.230 nan 0.000 0.483 14 A N 4.645 127.512 122.820 0.078 0.000 2.318 14 A HA 0.852 5.173 4.320 0.002 0.000 0.324 14 A C -0.131 177.465 177.584 0.021 0.000 1.170 14 A CA -0.170 51.925 52.037 0.097 0.000 0.810 14 A CB 1.019 20.191 19.000 0.285 0.000 1.198 14 A HN 1.763 nan 8.150 nan 0.000 0.484 15 A N 1.946 124.708 122.820 -0.097 0.000 2.274 15 A HA 0.630 4.951 4.320 0.002 0.000 0.309 15 A C -0.566 176.867 177.584 -0.251 0.000 1.226 15 A CA -0.358 51.528 52.037 -0.252 0.000 0.853 15 A CB 0.460 19.053 19.000 -0.678 0.000 1.146 15 A HN 1.140 nan 8.150 nan 0.000 0.518 16 V N 3.178 122.976 119.914 -0.194 0.000 2.443 16 V HA 0.433 4.554 4.120 0.002 0.000 0.293 16 V C 0.592 176.600 176.094 -0.143 0.000 1.021 16 V CA -0.265 61.927 62.300 -0.180 0.000 0.848 16 V CB 1.515 33.220 31.823 -0.197 0.000 0.998 16 V HN 1.076 nan 8.190 nan 0.000 0.424 17 T N 0.864 115.339 114.554 -0.131 0.000 2.899 17 T HA 0.520 4.871 4.350 0.002 0.000 0.295 17 T C 1.098 175.763 174.700 -0.058 0.000 1.033 17 T CA 0.436 62.493 62.100 -0.071 0.000 1.084 17 T CB 1.330 70.173 68.868 -0.043 0.000 0.979 17 T HN 2.035 nan 8.240 nan 0.000 0.532 18 G N 0.860 109.642 108.800 -0.030 0.000 2.305 18 G HA2 -0.076 3.885 3.960 0.002 0.000 0.287 18 G HA3 -0.076 3.885 3.960 0.002 0.000 0.287 18 G C 0.837 175.714 174.900 -0.039 0.000 1.036 18 G CA 0.120 45.205 45.100 -0.024 0.000 0.887 18 G HN 1.524 nan 8.290 nan 0.000 0.505 19 A N -0.670 122.124 122.820 -0.043 0.000 2.167 19 A HA 0.457 4.778 4.320 0.002 0.000 0.214 19 A C 2.470 180.033 177.584 -0.036 0.000 1.151 19 A CA 1.868 53.872 52.037 -0.054 0.000 0.735 19 A CB -0.172 18.794 19.000 -0.057 0.000 0.802 19 A HN 1.473 nan 8.150 nan 0.000 0.467 20 G N -0.600 108.188 108.800 -0.020 0.000 2.551 20 G HA2 0.274 4.235 3.960 0.002 0.000 0.216 20 G HA3 0.274 4.235 3.960 0.002 0.000 0.216 20 G C 0.672 175.567 174.900 -0.010 0.000 1.137 20 G CA 1.091 46.184 45.100 -0.011 0.000 0.798 20 G HN 0.933 nan 8.290 nan 0.000 0.536 21 S N -2.674 113.019 115.700 -0.012 0.000 2.656 21 S HA 0.694 5.165 4.470 0.002 0.000 0.273 21 S C 0.622 175.215 174.600 -0.011 0.000 1.168 21 S CA 0.325 58.521 58.200 -0.007 0.000 0.817 21 S CB 1.445 64.645 63.200 0.001 0.000 1.146 21 S HN 1.587 nan 8.310 nan 0.000 0.475 22 G N 1.261 110.059 108.800 -0.003 0.000 2.634 22 G HA2 -0.305 3.656 3.960 0.002 0.000 0.309 22 G HA3 -0.305 3.656 3.960 0.002 0.000 0.309 22 G C 0.711 175.604 174.900 -0.013 0.000 1.265 22 G CA 0.621 45.721 45.100 -0.000 0.000 0.998 22 G HN 1.164 nan 8.290 nan 0.000 0.551 23 I N 1.736 122.297 120.570 -0.015 0.000 2.226 23 I HA -0.040 4.131 4.170 0.002 0.000 0.245 23 I C 3.113 179.191 176.117 -0.065 0.000 1.100 23 I CA 1.859 63.141 61.300 -0.031 0.000 1.374 23 I CB -0.718 37.268 38.000 -0.023 0.000 1.057 23 I HN 0.627 nan 8.210 nan 0.000 0.413 24 G N 0.995 109.754 108.800 -0.067 0.000 2.440 24 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 24 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 24 G C 1.653 176.485 174.900 -0.113 0.000 1.154 24 G CA 0.825 45.864 45.100 -0.102 0.000 0.767 24 G HN 0.280 nan 8.290 nan 0.000 0.552 25 L N 0.489 121.669 121.223 -0.071 0.000 2.056 25 L HA 0.080 4.421 4.340 0.002 0.000 0.207 25 L C 2.577 179.408 176.870 -0.063 0.000 1.078 25 L CA 2.399 57.203 54.840 -0.060 0.000 0.749 25 L CB -0.545 41.495 42.059 -0.032 0.000 0.901 25 L HN 0.228 nan 8.230 nan 0.000 0.433 26 E N 0.045 120.213 120.200 -0.054 0.000 2.118 26 E HA -0.214 4.137 4.350 0.002 0.000 0.195 26 E C 2.106 178.665 176.600 -0.069 0.000 0.992 26 E CA 1.775 58.150 56.400 -0.041 0.000 0.804 26 E CB -0.398 29.290 29.700 -0.021 0.000 0.741 26 E HN 0.636 nan 8.360 nan 0.000 0.458 27 I N -0.444 120.037 120.570 -0.148 0.000 2.226 27 I HA -0.354 3.817 4.170 0.002 0.000 0.245 27 I C 2.274 178.151 176.117 -0.400 0.000 1.100 27 I CA 0.817 61.924 61.300 -0.322 0.000 1.374 27 I CB -0.260 37.446 38.000 -0.489 0.000 1.057 27 I HN 0.244 nan 8.210 nan 0.000 0.413 28 C N 0.592 119.732 119.300 -0.268 0.000 2.413 28 C HA -0.159 4.302 4.460 0.002 0.000 0.276 28 C C 2.906 177.884 174.990 -0.020 0.000 1.248 28 C CA 0.872 59.801 59.018 -0.148 0.000 1.742 28 C CB -1.245 26.438 27.740 -0.095 0.000 2.017 28 C HN 0.426 nan 8.230 nan 0.000 0.481 29 R N 0.988 121.481 120.500 -0.013 0.000 2.073 29 R HA -0.121 4.220 4.340 0.002 0.000 0.234 29 R C 2.427 178.775 176.300 0.080 0.000 1.134 29 R CA 1.679 57.797 56.100 0.030 0.000 0.952 29 R CB -0.574 29.736 30.300 0.017 0.000 0.850 29 R HN 0.557 nan 8.270 nan 0.000 0.433 30 A N 0.881 123.763 122.820 0.103 0.000 1.908 30 A HA -0.164 4.157 4.320 0.002 0.000 0.218 30 A C 1.872 179.655 177.584 0.332 0.000 1.181 30 A CA 1.312 53.469 52.037 0.201 0.000 0.627 30 A CB -0.531 18.613 19.000 0.240 0.000 0.818 30 A HN 0.175 nan 8.150 nan 0.000 0.445 31 F N -0.039 119.921 119.950 0.018 0.000 2.206 31 F HA 0.042 4.570 4.527 0.001 0.000 0.298 31 F C 2.818 178.628 175.800 0.016 0.000 1.090 31 F CA 0.169 58.180 58.000 0.018 0.000 1.323 31 F CB -1.129 37.874 39.000 0.006 0.000 1.028 31 F HN 0.271 nan 8.300 nan 0.000 0.492 32 A N 0.115 123.056 122.820 0.203 0.000 1.877 32 A HA -0.061 4.260 4.320 0.002 0.000 0.216 32 A C 2.432 180.066 177.584 0.084 0.000 1.186 32 A CA 1.853 53.956 52.037 0.111 0.000 0.620 32 A CB -1.286 17.761 19.000 0.078 0.000 0.822 32 A HN 0.263 nan 8.150 nan 0.000 0.443 33 A N -0.809 122.063 122.820 0.088 0.000 2.070 33 A HA 0.018 4.339 4.320 0.002 0.000 0.220 33 A C 2.020 179.640 177.584 0.060 0.000 1.159 33 A CA 1.738 53.814 52.037 0.066 0.000 0.656 33 A CB -0.461 18.577 19.000 0.064 0.000 0.800 33 A HN 0.418 nan 8.150 nan 0.000 0.453 34 S N -1.708 114.032 115.700 0.068 0.000 2.597 34 S HA 0.405 4.876 4.470 0.002 0.000 0.224 34 S C 1.255 175.865 174.600 0.017 0.000 0.955 34 S CA 0.600 58.823 58.200 0.039 0.000 0.933 34 S CB 0.264 63.473 63.200 0.016 0.000 0.788 34 S HN 1.524 nan 8.310 nan 0.000 0.488 35 G N 1.256 110.073 108.800 0.029 0.000 2.176 35 G HA2 -0.166 3.795 3.960 0.002 0.000 0.232 35 G HA3 -0.166 3.795 3.960 0.002 0.000 0.232 35 G C 0.175 175.084 174.900 0.016 0.000 0.986 35 G CA -0.185 44.926 45.100 0.018 0.000 0.643 35 G HN 0.817 nan 8.290 nan 0.000 0.522 36 A N 0.076 122.912 122.820 0.027 0.000 2.322 36 A HA 0.794 5.115 4.320 0.002 0.000 0.269 36 A C 0.726 178.344 177.584 0.057 0.000 1.094 36 A CA -0.030 52.028 52.037 0.035 0.000 0.807 36 A CB 0.468 19.504 19.000 0.060 0.000 1.047 36 A HN 0.469 nan 8.150 nan 0.000 0.487 37 R N -0.013 120.516 120.500 0.048 0.000 2.532 37 R HA 0.663 5.004 4.340 0.002 0.000 0.272 37 R C -1.136 175.203 176.300 0.065 0.000 1.032 37 R CA -0.432 55.698 56.100 0.050 0.000 1.089 37 R CB 0.952 31.273 30.300 0.036 0.000 1.098 37 R HN 0.661 nan 8.270 nan 0.000 0.526 38 L N 2.926 124.182 121.223 0.055 0.000 2.386 38 L HA 0.472 4.813 4.340 0.002 0.000 0.271 38 L C -0.749 176.141 176.870 0.034 0.000 0.993 38 L CA -0.989 53.880 54.840 0.049 0.000 0.819 38 L CB 2.007 44.090 42.059 0.041 0.000 1.294 38 L HN 0.367 nan 8.230 nan 0.000 0.414 39 I N 4.409 124.992 120.570 0.023 0.000 2.306 39 I HA 0.253 4.424 4.170 0.002 0.000 0.288 39 I C -0.290 175.823 176.117 -0.007 0.000 1.036 39 I CA -0.604 60.712 61.300 0.026 0.000 1.221 39 I CB 1.170 39.203 38.000 0.056 0.000 1.385 39 I HN 0.308 nan 8.210 nan 0.000 0.472 40 L N 8.007 129.232 121.223 0.003 0.000 2.281 40 L HA 0.417 4.758 4.340 0.002 0.000 0.285 40 L C 0.166 177.037 176.870 0.002 0.000 1.074 40 L CA 0.017 54.850 54.840 -0.011 0.000 0.817 40 L CB 0.376 42.432 42.059 -0.005 0.000 1.168 40 L HN 0.331 nan 8.230 nan 0.000 0.434 41 I N 3.431 123.993 120.570 -0.013 0.000 2.447 41 I HA 0.478 4.649 4.170 0.002 0.000 0.287 41 I C -0.383 175.738 176.117 0.006 0.000 1.023 41 I CA -0.309 60.998 61.300 0.011 0.000 1.083 41 I CB 1.967 39.978 38.000 0.019 0.000 1.245 41 I HN 0.492 nan 8.210 nan 0.000 0.434 42 D N 3.348 123.760 120.400 0.019 0.000 2.692 42 D HA 0.301 4.942 4.640 0.002 0.000 0.303 42 D C 0.249 176.565 176.300 0.026 0.000 1.278 42 D CA -0.510 53.501 54.000 0.018 0.000 0.852 42 D CB 1.858 42.662 40.800 0.008 0.000 1.375 42 D HN 0.561 nan 8.370 nan 0.000 0.453 43 R N 0.159 120.674 120.500 0.025 0.000 2.140 43 R HA 0.301 4.642 4.340 0.002 0.000 0.213 43 R C 0.136 176.450 176.300 0.023 0.000 1.059 43 R CA 0.396 56.513 56.100 0.028 0.000 1.000 43 R CB 0.646 30.964 30.300 0.030 0.000 0.910 43 R HN 0.228 nan 8.270 nan 0.000 0.455 44 E N 0.018 120.230 120.200 0.019 0.000 2.343 44 E HA 0.551 4.902 4.350 0.002 0.000 0.278 44 E C -1.834 174.774 176.600 0.013 0.000 0.910 44 E CA -0.833 55.577 56.400 0.016 0.000 0.757 44 E CB 2.431 32.140 29.700 0.015 0.000 1.218 44 E HN 0.310 nan 8.360 nan 0.000 0.435 45 A N 1.489 124.316 122.820 0.012 0.000 2.304 45 A HA 0.821 5.142 4.320 0.002 0.000 0.323 45 A C -0.805 176.784 177.584 0.009 0.000 1.195 45 A CA -0.364 51.680 52.037 0.010 0.000 0.826 45 A CB 1.162 20.168 19.000 0.011 0.000 1.184 45 A HN 0.534 nan 8.150 nan 0.000 0.496 46 A N 1.790 124.615 122.820 0.008 0.000 2.350 46 A HA 0.868 5.189 4.320 0.002 0.000 0.324 46 A C 0.816 178.404 177.584 0.006 0.000 1.118 46 A CA 0.374 52.416 52.037 0.007 0.000 0.783 46 A CB 0.552 19.556 19.000 0.006 0.000 1.236 46 A HN 2.887 nan 8.150 nan 0.000 0.457 47 A N 0.619 123.442 122.820 0.005 0.000 5.218 47 A HA -0.257 4.064 4.320 0.002 0.000 0.318 47 A C 1.426 179.012 177.584 0.003 0.000 1.887 47 A CA 1.808 53.847 52.037 0.004 0.000 0.712 47 A CB -2.009 16.995 19.000 0.007 0.000 1.343 47 A HN 1.344 nan 8.150 nan 0.000 0.377 48 L N -0.333 120.892 121.223 0.005 0.000 2.217 48 L HA -0.079 4.261 4.340 0.002 0.000 0.211 48 L C 2.161 179.034 176.870 0.006 0.000 1.107 48 L CA 1.498 56.341 54.840 0.004 0.000 0.783 48 L CB -0.743 41.321 42.059 0.008 0.000 0.919 48 L HN 0.671 nan 8.230 nan 0.000 0.442 49 D N 0.544 120.948 120.400 0.007 0.000 2.084 49 D HA -0.146 4.494 4.640 0.002 0.000 0.194 49 D C 2.306 178.610 176.300 0.006 0.000 0.990 49 D CA 1.229 55.233 54.000 0.007 0.000 0.826 49 D CB -0.051 40.753 40.800 0.007 0.000 0.971 49 D HN 0.244 nan 8.370 nan 0.000 0.453 50 R N 0.708 121.211 120.500 0.005 0.000 2.120 50 R HA 0.002 4.343 4.340 0.002 0.000 0.234 50 R C 2.256 178.558 176.300 0.004 0.000 1.123 50 R CA 0.977 57.080 56.100 0.004 0.000 0.975 50 R CB -0.214 30.088 30.300 0.004 0.000 0.866 50 R HN 0.076 nan 8.270 nan 0.000 0.446 51 A N 1.401 124.222 122.820 0.002 0.000 1.933 51 A HA -0.085 4.236 4.320 0.002 0.000 0.218 51 A C 2.344 179.929 177.584 0.003 0.000 1.175 51 A CA 1.658 53.695 52.037 -0.000 0.000 0.628 51 A CB -0.432 18.566 19.000 -0.005 0.000 0.814 51 A HN 0.380 nan 8.150 nan 0.000 0.444 52 A N -0.915 121.908 122.820 0.005 0.000 1.970 52 A HA -0.089 4.232 4.320 0.002 0.000 0.216 52 A C 2.050 179.639 177.584 0.009 0.000 1.170 52 A CA 1.333 53.375 52.037 0.008 0.000 0.645 52 A CB -0.418 18.587 19.000 0.009 0.000 0.816 52 A HN 0.619 nan 8.150 nan 0.000 0.447 53 Q N -0.671 119.133 119.800 0.008 0.000 2.167 53 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 53 Q C 1.991 177.996 176.000 0.008 0.000 0.970 53 Q CA 1.580 57.387 55.803 0.008 0.000 0.855 53 Q CB -0.049 28.693 28.738 0.007 0.000 0.911 53 Q HN 0.873 nan 8.270 nan 0.000 0.438 54 E N 0.712 120.917 120.200 0.008 0.000 2.014 54 E HA -0.113 4.238 4.350 0.002 0.000 0.190 54 E C 1.641 178.248 176.600 0.011 0.000 0.980 54 E CA 0.472 56.878 56.400 0.009 0.000 0.807 54 E CB 0.050 29.755 29.700 0.007 0.000 0.770 54 E HN 0.246 nan 8.360 nan 0.000 0.451 55 L N 0.733 121.963 121.223 0.012 0.000 2.551 55 L HA 0.089 4.430 4.340 0.002 0.000 0.228 55 L C 1.539 178.420 176.870 0.018 0.000 1.153 55 L CA 0.343 55.192 54.840 0.016 0.000 0.851 55 L CB -0.798 41.270 42.059 0.015 0.000 0.959 55 L HN 0.476 nan 8.230 nan 0.000 0.451 56 G N 0.566 109.375 108.800 0.015 0.000 2.634 56 G HA2 -0.465 3.496 3.960 0.002 0.000 0.309 56 G HA3 -0.465 3.496 3.960 0.002 0.000 0.309 56 G C 0.985 175.895 174.900 0.017 0.000 1.265 56 G CA 0.562 45.671 45.100 0.015 0.000 0.998 56 G HN 0.379 nan 8.290 nan 0.000 0.551 57 A N -0.168 122.662 122.820 0.017 0.000 2.125 57 A HA 0.364 4.685 4.320 0.002 0.000 0.219 57 A C 2.866 180.463 177.584 0.021 0.000 1.156 57 A CA 2.634 54.681 52.037 0.017 0.000 0.671 57 A CB -0.810 18.199 19.000 0.016 0.000 0.794 57 A HN 2.185 nan 8.150 nan 0.000 0.459 58 A N -0.368 122.467 122.820 0.025 0.000 2.019 58 A HA 0.144 4.465 4.320 0.002 0.000 0.219 58 A C 1.071 178.674 177.584 0.032 0.000 1.164 58 A CA 0.972 53.028 52.037 0.032 0.000 0.644 58 A CB -0.651 18.373 19.000 0.040 0.000 0.805 58 A HN 0.340 nan 8.150 nan 0.000 0.449 59 V N 0.459 120.389 119.914 0.026 0.000 2.446 59 V HA 0.284 4.405 4.120 0.002 0.000 0.276 59 V C 1.451 177.560 176.094 0.025 0.000 1.030 59 V CA 0.285 62.600 62.300 0.025 0.000 1.033 59 V CB 0.351 32.186 31.823 0.019 0.000 0.993 59 V HN 0.480 nan 8.190 nan 0.000 0.477 60 A N 4.555 127.392 122.820 0.029 0.000 1.878 60 A HA 0.655 4.976 4.320 0.002 0.000 0.213 60 A C 1.097 178.699 177.584 0.030 0.000 1.192 60 A CA 1.043 53.098 52.037 0.030 0.000 0.619 60 A CB 0.096 19.117 19.000 0.035 0.000 0.837 60 A HN 1.158 nan 8.150 nan 0.000 0.446 61 A N -0.757 122.084 122.820 0.035 0.000 2.572 61 A HA 0.692 5.013 4.320 0.002 0.000 0.295 61 A C -0.963 176.642 177.584 0.035 0.000 1.072 61 A CA -0.839 51.220 52.037 0.036 0.000 0.691 61 A CB 0.979 20.006 19.000 0.046 0.000 1.291 61 A HN 0.329 nan 8.150 nan 0.000 0.404 62 R N 1.341 121.860 120.500 0.031 0.000 2.393 62 R HA 0.665 5.006 4.340 0.002 0.000 0.315 62 R C -1.243 175.078 176.300 0.036 0.000 0.952 62 R CA -0.334 55.783 56.100 0.029 0.000 0.842 62 R CB 1.502 31.814 30.300 0.020 0.000 1.163 62 R HN 0.599 nan 8.270 nan 0.000 0.450 63 I N 3.076 123.673 120.570 0.045 0.000 2.406 63 I HA 0.330 4.501 4.170 0.002 0.000 0.290 63 I C -0.309 175.837 176.117 0.048 0.000 0.999 63 I CA -1.321 60.012 61.300 0.055 0.000 1.124 63 I CB 2.188 40.241 38.000 0.089 0.000 1.289 63 I HN 0.260 nan 8.210 nan 0.000 0.441 64 V N 5.548 125.485 119.914 0.040 0.000 2.350 64 V HA 0.830 4.951 4.120 0.002 0.000 0.276 64 V C 0.256 176.374 176.094 0.040 0.000 1.028 64 V CA -0.160 62.160 62.300 0.035 0.000 0.860 64 V CB 1.023 32.861 31.823 0.025 0.000 0.990 64 V HN 0.930 nan 8.190 nan 0.000 0.453 65 A N 3.738 126.586 122.820 0.047 0.000 2.601 65 A HA 0.669 4.990 4.320 0.002 0.000 0.291 65 A C -1.699 175.920 177.584 0.059 0.000 1.075 65 A CA -0.608 51.461 52.037 0.052 0.000 0.671 65 A CB 1.726 20.766 19.000 0.067 0.000 1.277 65 A HN 0.588 nan 8.150 nan 0.000 0.417 66 D N 1.039 121.476 120.400 0.061 0.000 2.329 66 D HA 0.372 5.013 4.640 0.002 0.000 0.232 66 D C 1.524 177.888 176.300 0.107 0.000 1.088 66 D CA 0.308 54.351 54.000 0.072 0.000 0.835 66 D CB 1.724 42.560 40.800 0.061 0.000 1.078 66 D HN 0.779 nan 8.370 nan 0.000 0.495 67 V N 2.111 122.097 119.914 0.120 0.000 2.688 67 V HA -0.190 3.931 4.120 0.002 0.000 0.256 67 V C 1.802 178.059 176.094 0.272 0.000 1.084 67 V CA 2.213 64.617 62.300 0.173 0.000 1.103 67 V CB -1.544 30.356 31.823 0.127 0.000 0.688 67 V HN 0.675 nan 8.190 nan 0.000 0.480 68 T N -2.642 112.044 114.554 0.220 0.000 3.085 68 T HA -0.039 4.312 4.350 0.002 0.000 0.263 68 T C 0.767 175.632 174.700 0.275 0.000 1.127 68 T CA 0.832 63.106 62.100 0.290 0.000 1.103 68 T CB -0.453 68.519 68.868 0.173 0.000 0.921 68 T HN 0.575 nan 8.240 nan 0.000 0.510 69 D N 0.972 121.456 120.400 0.140 0.000 2.428 69 D HA 0.581 5.222 4.640 0.002 0.000 0.221 69 D C 1.171 177.385 176.300 -0.142 0.000 1.123 69 D CA -0.262 53.730 54.000 -0.013 0.000 0.869 69 D CB 1.179 41.979 40.800 -0.001 0.000 1.032 69 D HN 0.161 nan 8.370 nan 0.000 0.506 70 A N 4.183 126.698 122.820 -0.508 0.000 1.978 70 A HA -0.171 4.150 4.320 0.002 0.000 0.220 70 A C 1.849 179.229 177.584 -0.341 0.000 1.170 70 A CA 1.229 52.801 52.037 -0.774 0.000 0.636 70 A CB -0.257 17.838 19.000 -1.509 0.000 0.810 70 A HN 0.689 nan 8.150 nan 0.000 0.448 71 E N -0.499 119.551 120.200 -0.250 0.000 2.107 71 E HA -0.049 4.302 4.350 0.002 0.000 0.191 71 E C 2.295 178.840 176.600 -0.092 0.000 0.982 71 E CA 0.758 57.069 56.400 -0.149 0.000 0.809 71 E CB -0.217 29.410 29.700 -0.120 0.000 0.756 71 E HN 0.626 nan 8.360 nan 0.000 0.459 72 A N 0.965 123.747 122.820 -0.063 0.000 1.969 72 A HA -0.158 4.163 4.320 0.002 0.000 0.218 72 A C 2.086 179.673 177.584 0.005 0.000 1.169 72 A CA 1.068 53.094 52.037 -0.018 0.000 0.635 72 A CB -0.191 18.815 19.000 0.009 0.000 0.810 72 A HN 0.113 nan 8.150 nan 0.000 0.445 73 M N -0.627 118.985 119.600 0.019 0.000 2.123 73 M HA -0.069 4.412 4.480 0.002 0.000 0.263 73 M C 2.230 178.495 176.300 -0.059 0.000 1.069 73 M CA 1.930 57.267 55.300 0.062 0.000 1.133 73 M CB -1.975 30.724 32.600 0.166 0.000 1.356 73 M HN 0.409 nan 8.290 nan 0.000 0.415 74 T N 1.567 116.069 114.554 -0.087 0.000 2.635 74 T HA -0.148 4.203 4.350 0.002 0.000 0.267 74 T C 1.906 176.511 174.700 -0.158 0.000 1.040 74 T CA 2.013 64.032 62.100 -0.135 0.000 1.156 74 T CB -0.476 68.325 68.868 -0.112 0.000 0.863 74 T HN 0.482 nan 8.240 nan 0.000 0.430 75 A N 1.531 124.285 122.820 -0.110 0.000 1.892 75 A HA 0.021 4.342 4.320 0.002 0.000 0.218 75 A C 2.670 180.191 177.584 -0.105 0.000 1.188 75 A CA 2.171 54.153 52.037 -0.093 0.000 0.631 75 A CB -1.241 17.725 19.000 -0.057 0.000 0.822 75 A HN 0.544 nan 8.150 nan 0.000 0.447 76 A N -0.334 122.434 122.820 -0.088 0.000 1.940 76 A HA 0.123 4.444 4.320 0.002 0.000 0.219 76 A C 2.503 179.953 177.584 -0.223 0.000 1.176 76 A CA 2.253 54.266 52.037 -0.040 0.000 0.631 76 A CB -0.989 18.081 19.000 0.117 0.000 0.814 76 A HN 1.108 nan 8.150 nan 0.000 0.446 77 A N -0.194 122.235 122.820 -0.652 0.000 1.898 77 A HA 0.196 4.517 4.320 0.002 0.000 0.216 77 A C 2.526 179.854 177.584 -0.427 0.000 1.181 77 A CA 2.014 53.390 52.037 -1.102 0.000 0.620 77 A CB -1.070 17.232 19.000 -1.164 0.000 0.819 77 A HN 1.069 nan 8.150 nan 0.000 0.442 78 A N 0.013 122.667 122.820 -0.278 0.000 1.883 78 A HA -0.223 4.098 4.320 0.002 0.000 0.217 78 A C 1.913 179.441 177.584 -0.093 0.000 1.186 78 A CA 1.838 53.784 52.037 -0.152 0.000 0.624 78 A CB -0.633 18.296 19.000 -0.119 0.000 0.822 78 A HN 0.649 nan 8.150 nan 0.000 0.444 79 E N -0.307 119.849 120.200 -0.073 0.000 2.051 79 E HA -0.121 4.230 4.350 0.002 0.000 0.192 79 E C 2.359 178.960 176.600 0.003 0.000 0.991 79 E CA 1.042 57.427 56.400 -0.025 0.000 0.799 79 E CB -0.342 29.356 29.700 -0.003 0.000 0.748 79 E HN 0.618 nan 8.360 nan 0.000 0.449 80 A N 1.625 124.460 122.820 0.027 0.000 1.908 80 A HA -0.225 4.096 4.320 0.002 0.000 0.218 80 A C 2.006 179.622 177.584 0.054 0.000 1.181 80 A CA 1.344 53.438 52.037 0.095 0.000 0.627 80 A CB -0.350 18.818 19.000 0.281 0.000 0.818 80 A HN 0.081 nan 8.150 nan 0.000 0.445 81 E N -0.194 120.008 120.200 0.002 0.000 2.204 81 E HA -0.089 4.261 4.350 0.002 0.000 0.194 81 E C 2.180 178.774 176.600 -0.009 0.000 0.989 81 E CA 1.023 57.417 56.400 -0.009 0.000 0.824 81 E CB -0.415 29.255 29.700 -0.051 0.000 0.756 81 E HN 0.607 nan 8.360 nan 0.000 0.477 82 A N 0.582 123.395 122.820 -0.011 0.000 2.014 82 A HA -0.065 4.255 4.320 0.002 0.000 0.218 82 A C 2.417 180.002 177.584 0.002 0.000 1.163 82 A CA 0.900 52.932 52.037 -0.008 0.000 0.652 82 A CB -0.077 18.916 19.000 -0.012 0.000 0.808 82 A HN 0.129 nan 8.150 nan 0.000 0.449 83 V N -1.776 118.146 119.914 0.013 0.000 2.825 83 V HA 0.451 4.572 4.120 0.002 0.000 0.246 83 V C 0.928 177.034 176.094 0.020 0.000 1.068 83 V CA 1.134 63.445 62.300 0.018 0.000 1.088 83 V CB -0.628 31.212 31.823 0.029 0.000 0.733 83 V HN 0.791 nan 8.190 nan 0.000 0.468 84 A N 0.029 122.864 122.820 0.025 0.000 2.585 84 A HA 0.602 4.923 4.320 0.002 0.000 0.299 84 A C -3.229 174.373 177.584 0.030 0.000 1.047 84 A CA -0.884 51.168 52.037 0.025 0.000 0.723 84 A CB 0.745 19.763 19.000 0.031 0.000 1.275 84 A HN 0.007 nan 8.150 nan 0.000 0.408 85 P HA 0.290 nan 4.420 nan 0.000 0.271 85 P C -0.319 177.004 177.300 0.040 0.000 1.220 85 P CA 0.231 63.342 63.100 0.019 0.000 0.768 85 P CB 0.928 32.629 31.700 0.002 0.000 0.848 86 V N 3.931 123.887 119.914 0.071 0.000 2.385 86 V HA 0.068 4.189 4.120 0.002 0.000 0.269 86 V C 1.646 177.776 176.094 0.060 0.000 1.043 86 V CA 0.487 62.845 62.300 0.097 0.000 0.906 86 V CB 0.595 32.552 31.823 0.222 0.000 0.995 86 V HN 0.721 nan 8.190 nan 0.000 0.467 87 S N 4.757 120.475 115.700 0.031 0.000 2.511 87 S HA 0.400 4.871 4.470 0.002 0.000 0.214 87 S C 0.266 174.870 174.600 0.007 0.000 0.997 87 S CA -0.058 58.146 58.200 0.006 0.000 0.908 87 S CB 0.144 63.336 63.200 -0.013 0.000 0.803 87 S HN 0.487 nan 8.310 nan 0.000 0.504 88 I N 1.677 122.260 120.570 0.021 0.000 2.582 88 I HA 0.542 4.713 4.170 0.002 0.000 0.292 88 I C -1.518 174.610 176.117 0.018 0.000 1.066 88 I CA -1.034 60.286 61.300 0.034 0.000 1.053 88 I CB 2.328 40.362 38.000 0.056 0.000 1.241 88 I HN 0.104 nan 8.210 nan 0.000 0.421 89 L N 7.530 128.759 121.223 0.010 0.000 2.385 89 L HA 0.680 5.021 4.340 0.002 0.000 0.273 89 L C -1.298 175.557 176.870 -0.024 0.000 0.990 89 L CA -0.471 54.322 54.840 -0.079 0.000 0.821 89 L CB 1.954 43.958 42.059 -0.091 0.000 1.279 89 L HN 0.319 nan 8.230 nan 0.000 0.412 90 V N 4.642 124.512 119.914 -0.074 0.000 2.350 90 V HA 0.401 4.522 4.120 0.002 0.000 0.285 90 V C -0.288 175.751 176.094 -0.092 0.000 1.014 90 V CA -0.559 61.703 62.300 -0.064 0.000 0.831 90 V CB 1.385 33.133 31.823 -0.125 0.000 1.000 90 V HN 0.799 nan 8.190 nan 0.000 0.433 91 N N 2.687 121.354 118.700 -0.054 0.000 2.663 91 N HA 0.160 4.901 4.740 0.002 0.000 0.250 91 N C 0.710 176.195 175.510 -0.043 0.000 1.129 91 N CA -0.106 52.917 53.050 -0.045 0.000 0.995 91 N CB 0.871 39.346 38.487 -0.019 0.000 1.324 91 N HN 0.582 nan 8.380 nan 0.000 0.512 92 S N 1.030 116.697 115.700 -0.055 0.000 2.568 92 S HA 0.327 4.798 4.470 0.002 0.000 0.232 92 S C 0.391 174.975 174.600 -0.027 0.000 0.975 92 S CA -0.616 57.556 58.200 -0.047 0.000 0.949 92 S CB 0.078 63.235 63.200 -0.072 0.000 0.829 92 S HN 0.576 nan 8.310 nan 0.000 0.479 93 A N 0.694 123.502 122.820 -0.018 0.000 2.401 93 A HA 0.709 5.030 4.320 0.002 0.000 0.259 93 A C 0.561 178.148 177.584 0.005 0.000 1.103 93 A CA 0.150 52.187 52.037 -0.001 0.000 0.789 93 A CB 0.134 19.141 19.000 0.011 0.000 1.035 93 A HN 0.659 nan 8.150 nan 0.000 0.491 94 G N 0.547 109.360 108.800 0.022 0.000 2.702 94 G HA2 0.577 4.538 3.960 0.002 0.000 0.296 94 G HA3 0.577 4.538 3.960 0.002 0.000 0.296 94 G C -0.950 173.994 174.900 0.074 0.000 1.463 94 G CA -0.086 45.040 45.100 0.042 0.000 0.890 94 G HN 1.504 nan 8.290 nan 0.000 0.534 95 I N -1.431 119.201 120.570 0.104 0.000 3.042 95 I HA 0.978 5.149 4.170 0.002 0.000 0.310 95 I C -0.270 175.957 176.117 0.184 0.000 1.117 95 I CA -1.582 59.781 61.300 0.104 0.000 1.003 95 I CB 2.570 40.607 38.000 0.061 0.000 1.228 95 I HN 0.920 nan 8.210 nan 0.000 0.443 96 A N 3.565 126.426 122.820 0.067 0.000 2.398 96 A HA 0.832 5.152 4.320 0.002 0.000 0.301 96 A C -0.896 176.697 177.584 0.014 0.000 1.041 96 A CA -0.768 51.250 52.037 -0.031 0.000 0.711 96 A CB 1.526 20.265 19.000 -0.436 0.000 1.240 96 A HN 0.693 nan 8.150 nan 0.000 0.420 97 R N 2.246 122.797 120.500 0.084 0.000 2.534 97 R HA 0.460 4.801 4.340 0.002 0.000 0.301 97 R C -1.128 175.311 176.300 0.232 0.000 0.961 97 R CA -0.635 55.540 56.100 0.125 0.000 0.871 97 R CB 1.699 32.059 30.300 0.100 0.000 1.170 97 R HN 0.718 nan 8.270 nan 0.000 0.446 98 L N 4.219 125.552 121.223 0.183 0.000 2.367 98 L HA 0.306 4.647 4.340 0.002 0.000 0.275 98 L C 0.022 177.077 176.870 0.310 0.000 1.129 98 L CA -0.085 54.873 54.840 0.196 0.000 0.839 98 L CB 0.226 42.359 42.059 0.124 0.000 1.133 98 L HN 0.753 nan 8.230 nan 0.000 0.453 99 H N -0.660 118.505 119.070 0.158 0.000 3.123 99 H HA 0.369 4.926 4.556 0.001 0.000 0.346 99 H C -1.738 173.712 175.328 0.204 0.000 1.138 99 H CA -1.153 54.992 56.048 0.161 0.000 1.273 99 H CB 0.813 30.666 29.762 0.152 0.000 1.926 99 H HN 0.334 nan 8.280 nan 0.000 0.524 100 D N 1.680 122.178 120.400 0.163 0.000 2.345 100 D HA 0.275 4.916 4.640 0.002 0.000 0.247 100 D C 1.238 177.579 176.300 0.069 0.000 1.108 100 D CA 0.358 54.409 54.000 0.085 0.000 0.894 100 D CB 1.575 42.435 40.800 0.100 0.000 1.203 100 D HN 0.771 nan 8.370 nan 0.000 0.430 101 A N 2.368 125.170 122.820 -0.030 0.000 1.883 101 A HA -0.165 4.156 4.320 0.002 0.000 0.217 101 A C 1.981 179.586 177.584 0.036 0.000 1.186 101 A CA 1.213 53.264 52.037 0.024 0.000 0.624 101 A CB -0.601 18.363 19.000 -0.060 0.000 0.822 101 A HN 0.630 nan 8.150 nan 0.000 0.444 102 L N -0.186 121.035 121.223 -0.002 0.000 2.610 102 L HA 0.002 4.343 4.340 0.002 0.000 0.232 102 L C 0.795 177.685 176.870 0.034 0.000 1.149 102 L CA 0.331 55.173 54.840 0.003 0.000 0.872 102 L CB -0.166 41.881 42.059 -0.019 0.000 0.992 102 L HN 0.405 nan 8.230 nan 0.000 0.447 103 E N -0.520 119.723 120.200 0.071 0.000 2.585 103 E HA 0.168 4.519 4.350 0.002 0.000 0.206 103 E C -0.120 176.555 176.600 0.125 0.000 1.007 103 E CA -0.038 56.415 56.400 0.087 0.000 1.028 103 E CB 0.326 30.084 29.700 0.097 0.000 1.087 103 E HN 0.088 nan 8.360 nan 0.000 0.455 104 T N 2.249 116.886 114.554 0.138 0.000 2.771 104 T HA 0.171 4.522 4.350 0.002 0.000 0.291 104 T C -0.103 174.642 174.700 0.075 0.000 0.954 104 T CA -0.439 61.758 62.100 0.161 0.000 1.045 104 T CB 1.212 70.234 68.868 0.257 0.000 0.917 104 T HN -0.000 nan 8.240 nan 0.000 0.484 105 D N 2.995 123.429 120.400 0.056 0.000 2.210 105 D HA 0.137 4.778 4.640 0.002 0.000 0.249 105 D C 0.627 176.956 176.300 0.048 0.000 1.062 105 D CA -0.549 53.474 54.000 0.039 0.000 0.891 105 D CB 1.482 42.303 40.800 0.036 0.000 1.186 105 D HN 0.440 nan 8.370 nan 0.000 0.432 106 D N 1.681 122.106 120.400 0.042 0.000 2.133 106 D HA -0.175 4.466 4.640 0.002 0.000 0.195 106 D C 1.859 178.223 176.300 0.107 0.000 0.997 106 D CA 1.271 55.308 54.000 0.062 0.000 0.840 106 D CB -0.185 40.635 40.800 0.033 0.000 0.947 106 D HN 0.497 nan 8.370 nan 0.000 0.452 107 A N 0.387 123.250 122.820 0.071 0.000 1.972 107 A HA -0.157 4.164 4.320 0.002 0.000 0.219 107 A C 2.336 179.954 177.584 0.057 0.000 1.169 107 A CA 1.990 54.067 52.037 0.066 0.000 0.635 107 A CB -0.848 18.179 19.000 0.045 0.000 0.810 107 A HN 0.233 nan 8.150 nan 0.000 0.446 108 T N -1.139 113.436 114.554 0.036 0.000 2.652 108 T HA -0.204 4.147 4.350 0.002 0.000 0.267 108 T C 1.635 176.317 174.700 -0.029 0.000 1.039 108 T CA 1.271 63.356 62.100 -0.026 0.000 1.153 108 T CB -0.372 68.431 68.868 -0.108 0.000 0.863 108 T HN 0.735 nan 8.240 nan 0.000 0.428 109 W N 2.439 123.648 121.300 -0.151 0.000 2.355 109 W HA -0.085 4.575 4.660 0.001 0.000 0.309 109 W C 2.202 178.698 176.519 -0.039 0.000 1.206 109 W CA 1.089 58.374 57.345 -0.101 0.000 1.284 109 W CB -0.369 29.058 29.460 -0.055 0.000 1.145 109 W HN 0.194 nan 8.180 nan 0.000 0.502 110 R N -0.120 120.491 120.500 0.186 0.000 2.092 110 R HA -0.180 4.161 4.340 0.002 0.000 0.231 110 R C 2.443 178.741 176.300 -0.003 0.000 1.119 110 R CA 1.473 57.639 56.100 0.110 0.000 0.970 110 R CB -0.676 29.712 30.300 0.146 0.000 0.864 110 R HN 0.289 nan 8.270 nan 0.000 0.440 111 Q N 0.633 120.429 119.800 -0.006 0.000 2.079 111 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 111 Q C 2.082 178.049 176.000 -0.054 0.000 0.974 111 Q CA 1.384 57.180 55.803 -0.012 0.000 0.840 111 Q CB 0.177 28.918 28.738 0.004 0.000 0.898 111 Q HN 0.174 nan 8.270 nan 0.000 0.430 112 V N 1.210 121.059 119.914 -0.109 0.000 2.287 112 V HA -0.304 3.817 4.120 0.002 0.000 0.248 112 V C 2.534 178.512 176.094 -0.193 0.000 1.053 112 V CA 1.581 63.803 62.300 -0.130 0.000 1.027 112 V CB -0.515 31.220 31.823 -0.146 0.000 0.646 112 V HN 0.418 nan 8.190 nan 0.000 0.447 113 M N -0.267 119.155 119.600 -0.296 0.000 2.159 113 M HA -0.105 4.376 4.480 0.002 0.000 0.263 113 M C 2.390 178.597 176.300 -0.156 0.000 1.063 113 M CA 2.132 57.264 55.300 -0.280 0.000 1.110 113 M CB -1.429 30.974 32.600 -0.328 0.000 1.374 113 M HN 0.421 nan 8.290 nan 0.000 0.411 114 A N -0.168 122.602 122.820 -0.084 0.000 1.898 114 A HA -0.046 4.275 4.320 0.002 0.000 0.216 114 A C 2.460 180.039 177.584 -0.008 0.000 1.181 114 A CA 1.525 53.555 52.037 -0.011 0.000 0.620 114 A CB -0.811 18.226 19.000 0.061 0.000 0.819 114 A HN 0.287 nan 8.150 nan 0.000 0.442 115 V N 0.703 120.607 119.914 -0.017 0.000 2.283 115 V HA -0.195 3.926 4.120 0.002 0.000 0.243 115 V C 2.200 178.269 176.094 -0.041 0.000 1.039 115 V CA 2.159 64.457 62.300 -0.003 0.000 1.016 115 V CB -0.901 30.927 31.823 0.008 0.000 0.650 115 V HN 0.530 nan 8.190 nan 0.000 0.449 116 N N -0.425 118.225 118.700 -0.084 0.000 2.300 116 N HA -0.052 4.689 4.740 0.002 0.000 0.179 116 N C 1.397 176.824 175.510 -0.139 0.000 1.016 116 N CA 1.176 54.155 53.050 -0.119 0.000 0.876 116 N CB 0.113 38.490 38.487 -0.184 0.000 0.979 116 N HN 0.376 nan 8.380 nan 0.000 0.432 117 V N 0.138 119.956 119.914 -0.161 0.000 2.840 117 V HA 0.055 4.176 4.120 0.002 0.000 0.234 117 V C 1.291 177.247 176.094 -0.230 0.000 1.159 117 V CA 0.613 62.804 62.300 -0.182 0.000 1.194 117 V CB -0.252 31.449 31.823 -0.202 0.000 0.971 117 V HN -0.009 nan 8.190 nan 0.000 0.494 118 D N 1.581 121.811 120.400 -0.282 0.000 2.097 118 D HA -0.120 4.521 4.640 0.002 0.000 0.195 118 D C 2.139 178.009 176.300 -0.717 0.000 0.989 118 D CA 1.866 55.530 54.000 -0.560 0.000 0.827 118 D CB -0.646 39.952 40.800 -0.337 0.000 0.966 118 D HN 0.439 nan 8.370 nan 0.000 0.456 119 G N 0.834 109.478 108.800 -0.260 0.000 2.440 119 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 119 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 119 G C 1.588 176.480 174.900 -0.013 0.000 1.154 119 G CA 0.829 45.919 45.100 -0.016 0.000 0.767 119 G HN 0.218 nan 8.290 nan 0.000 0.552 120 M N -0.826 118.736 119.600 -0.062 0.000 2.132 120 M HA 0.056 4.536 4.480 0.002 0.000 0.263 120 M C 2.255 178.559 176.300 0.007 0.000 1.065 120 M CA 1.351 56.641 55.300 -0.017 0.000 1.122 120 M CB -0.156 32.424 32.600 -0.033 0.000 1.365 120 M HN 0.235 nan 8.290 nan 0.000 0.411 121 F N 0.005 119.814 119.950 -0.235 0.000 2.113 121 F HA -0.180 4.348 4.527 0.002 0.000 0.297 121 F C 1.435 177.234 175.800 -0.001 0.000 1.103 121 F CA 1.754 59.625 58.000 -0.215 0.000 1.248 121 F CB -0.735 38.017 39.000 -0.414 0.000 0.999 121 F HN 0.237 nan 8.300 nan 0.000 0.475 122 W N 0.201 121.519 121.300 0.030 0.000 2.335 122 W HA -0.157 4.503 4.660 -0.000 0.000 0.311 122 W C 2.624 179.120 176.519 -0.038 0.000 1.213 122 W CA 0.714 58.028 57.345 -0.052 0.000 1.274 122 W CB -0.997 28.492 29.460 0.048 0.000 1.148 122 W HN 0.080 nan 8.180 nan 0.000 0.498 123 A N 0.427 123.396 122.820 0.249 0.000 1.877 123 A HA -0.196 4.125 4.320 0.002 0.000 0.216 123 A C 2.003 179.747 177.584 0.266 0.000 1.186 123 A CA 2.171 54.378 52.037 0.283 0.000 0.620 123 A CB -1.134 17.993 19.000 0.210 0.000 0.822 123 A HN 0.201 nan 8.150 nan 0.000 0.443 124 S N -0.813 114.967 115.700 0.132 0.000 2.368 124 S HA -0.171 4.300 4.470 0.002 0.000 0.225 124 S C 2.086 176.798 174.600 0.187 0.000 1.030 124 S CA 1.373 59.674 58.200 0.169 0.000 0.999 124 S CB -0.355 62.916 63.200 0.118 0.000 0.844 124 S HN 0.650 nan 8.310 nan 0.000 0.459 125 R N 1.208 121.663 120.500 -0.074 0.000 2.073 125 R HA -0.103 4.238 4.340 0.002 0.000 0.234 125 R C 2.376 178.681 176.300 0.008 0.000 1.134 125 R CA 1.433 57.486 56.100 -0.078 0.000 0.952 125 R CB -0.488 29.585 30.300 -0.377 0.000 0.850 125 R HN 0.389 nan 8.270 nan 0.000 0.433 126 A N 0.230 123.055 122.820 0.009 0.000 1.841 126 A HA -0.112 4.209 4.320 0.002 0.000 0.214 126 A C 1.975 179.463 177.584 -0.161 0.000 1.195 126 A CA 1.207 53.191 52.037 -0.088 0.000 0.611 126 A CB -0.762 18.165 19.000 -0.123 0.000 0.835 126 A HN 0.383 nan 8.150 nan 0.000 0.443 127 F N 0.391 120.333 119.950 -0.013 0.000 2.325 127 F HA 0.060 4.588 4.527 0.001 0.000 0.299 127 F C 2.570 178.324 175.800 -0.076 0.000 1.090 127 F CA 0.822 58.806 58.000 -0.028 0.000 1.392 127 F CB -0.497 38.503 39.000 0.000 0.000 1.053 127 F HN 0.299 nan 8.300 nan 0.000 0.521 128 G N -0.314 108.530 108.800 0.072 0.000 2.422 128 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 128 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 128 G C 1.755 176.415 174.900 -0.401 0.000 1.140 128 G CA 0.497 45.463 45.100 -0.224 0.000 0.775 128 G HN 0.224 nan 8.290 nan 0.000 0.545 129 R N 0.482 120.844 120.500 -0.229 0.000 2.094 129 R HA -0.099 4.242 4.340 0.002 0.000 0.239 129 R C 2.797 178.974 176.300 -0.206 0.000 1.137 129 R CA 1.773 57.744 56.100 -0.215 0.000 0.943 129 R CB -0.380 29.843 30.300 -0.128 0.000 0.850 129 R HN 0.292 nan 8.270 nan 0.000 0.433 130 A N 0.332 123.061 122.820 -0.153 0.000 1.968 130 A HA -0.099 4.222 4.320 0.002 0.000 0.217 130 A C 2.180 179.688 177.584 -0.127 0.000 1.169 130 A CA 1.227 53.194 52.037 -0.116 0.000 0.638 130 A CB -0.319 18.634 19.000 -0.078 0.000 0.812 130 A HN 0.351 nan 8.150 nan 0.000 0.446 131 M N -0.741 118.767 119.600 -0.154 0.000 2.086 131 M HA -0.131 4.350 4.480 0.002 0.000 0.261 131 M C 2.071 178.235 176.300 -0.227 0.000 1.067 131 M CA 1.433 56.635 55.300 -0.164 0.000 1.116 131 M CB -0.457 32.043 32.600 -0.167 0.000 1.348 131 M HN 0.239 nan 8.290 nan 0.000 0.407 132 V N 0.345 120.036 119.914 -0.371 0.000 2.427 132 V HA -0.217 3.903 4.120 0.002 0.000 0.248 132 V C 2.605 178.571 176.094 -0.215 0.000 1.051 132 V CA 1.890 63.956 62.300 -0.391 0.000 1.048 132 V CB -1.165 30.273 31.823 -0.642 0.000 0.666 132 V HN 0.508 nan 8.190 nan 0.000 0.456 133 A N -0.162 122.551 122.820 -0.177 0.000 1.930 133 A HA -0.172 4.149 4.320 0.002 0.000 0.217 133 A C 2.329 179.860 177.584 -0.087 0.000 1.175 133 A CA 1.412 53.383 52.037 -0.111 0.000 0.627 133 A CB -0.423 18.520 19.000 -0.095 0.000 0.815 133 A HN 0.485 nan 8.150 nan 0.000 0.443 134 R N -1.309 119.136 120.500 -0.091 0.000 2.299 134 R HA 0.125 4.466 4.340 0.002 0.000 0.197 134 R C 1.235 177.497 176.300 -0.063 0.000 0.971 134 R CA 0.508 56.568 56.100 -0.067 0.000 1.030 134 R CB -0.195 30.070 30.300 -0.058 0.000 0.932 134 R HN 0.670 nan 8.270 nan 0.000 0.477 135 G N 0.647 109.400 108.800 -0.078 0.000 2.225 135 G HA2 -0.296 3.665 3.960 0.002 0.000 0.267 135 G HA3 -0.296 3.665 3.960 0.002 0.000 0.267 135 G C -0.153 174.717 174.900 -0.050 0.000 1.024 135 G CA 0.386 45.449 45.100 -0.060 0.000 0.784 135 G HN 0.560 nan 8.290 nan 0.000 0.507 136 A N -1.469 121.315 122.820 -0.061 0.000 2.540 136 A HA 1.071 5.391 4.320 0.002 0.000 0.297 136 A C 0.170 177.724 177.584 -0.051 0.000 1.056 136 A CA 0.324 52.334 52.037 -0.046 0.000 0.700 136 A CB 1.497 20.473 19.000 -0.039 0.000 1.280 136 A HN 2.232 nan 8.150 nan 0.000 0.398 137 G N -0.704 108.075 108.800 -0.035 0.000 2.355 137 G HA2 0.817 4.778 3.960 0.002 0.000 0.296 137 G HA3 0.817 4.778 3.960 0.002 0.000 0.296 137 G C -1.094 173.804 174.900 -0.003 0.000 1.507 137 G CA 0.375 45.461 45.100 -0.023 0.000 0.823 137 G HN 2.237 nan 8.290 nan 0.000 0.569 138 A N 0.055 122.878 122.820 0.006 0.000 2.459 138 A HA 0.825 5.146 4.320 0.002 0.000 0.296 138 A C -1.079 176.529 177.584 0.039 0.000 1.039 138 A CA -0.471 51.572 52.037 0.010 0.000 0.698 138 A CB 1.130 20.110 19.000 -0.033 0.000 1.261 138 A HN 0.920 nan 8.150 nan 0.000 0.405 139 I N 2.086 122.690 120.570 0.057 0.000 2.498 139 I HA 0.510 4.681 4.170 0.002 0.000 0.290 139 I C -0.934 175.210 176.117 0.046 0.000 1.032 139 I CA -1.019 60.322 61.300 0.068 0.000 1.073 139 I CB 2.311 40.382 38.000 0.118 0.000 1.251 139 I HN 0.332 nan 8.210 nan 0.000 0.426 140 V N 5.585 125.527 119.914 0.046 0.000 2.407 140 V HA 0.389 4.510 4.120 0.002 0.000 0.291 140 V C -0.419 175.684 176.094 0.016 0.000 1.018 140 V CA -0.808 61.514 62.300 0.036 0.000 0.842 140 V CB 1.534 33.403 31.823 0.077 0.000 0.996 140 V HN 0.620 nan 8.190 nan 0.000 0.426 141 N N 4.267 122.969 118.700 0.003 0.000 2.456 141 N HA 0.398 5.139 4.740 0.002 0.000 0.288 141 N C -0.679 174.825 175.510 -0.010 0.000 1.059 141 N CA -0.606 52.440 53.050 -0.006 0.000 0.946 141 N CB 2.153 40.637 38.487 -0.004 0.000 1.150 141 N HN 0.400 nan 8.380 nan 0.000 0.479 142 L N 2.609 123.824 121.223 -0.014 0.000 2.385 142 L HA 0.247 4.588 4.340 0.002 0.000 0.285 142 L C 1.441 178.309 176.870 -0.003 0.000 1.125 142 L CA 0.266 55.099 54.840 -0.011 0.000 0.890 142 L CB -0.474 41.576 42.059 -0.016 0.000 1.251 142 L HN 0.602 nan 8.230 nan 0.000 0.445 143 G N 2.647 111.465 108.800 0.030 0.000 2.735 143 G HA2 0.367 4.328 3.960 0.002 0.000 0.192 143 G HA3 0.367 4.328 3.960 0.002 0.000 0.192 143 G C -0.389 174.564 174.900 0.088 0.000 1.547 143 G CA -0.085 45.100 45.100 0.141 0.000 1.080 143 G HN 0.518 nan 8.290 nan 0.000 0.569 144 S N -2.349 113.471 115.700 0.201 0.000 2.586 144 S HA 0.194 4.665 4.470 0.002 0.000 0.277 144 S C 0.969 175.591 174.600 0.037 0.000 1.131 144 S CA 0.273 58.486 58.200 0.021 0.000 0.848 144 S CB 0.862 64.025 63.200 -0.063 0.000 1.091 144 S HN 0.938 nan 8.310 nan 0.000 0.453 145 M N 1.866 121.423 119.600 -0.071 0.000 2.260 145 M HA -0.006 4.475 4.480 0.002 0.000 0.261 145 M C 1.297 177.536 176.300 -0.101 0.000 1.066 145 M CA 2.246 57.492 55.300 -0.091 0.000 1.082 145 M CB -0.817 31.637 32.600 -0.243 0.000 1.388 145 M HN 0.359 nan 8.290 nan 0.000 0.419 146 S N 0.792 116.414 115.700 -0.131 0.000 2.547 146 S HA 0.068 4.538 4.470 0.002 0.000 0.235 146 S C 1.775 176.259 174.600 -0.195 0.000 0.980 146 S CA 0.897 59.033 58.200 -0.105 0.000 0.941 146 S CB -0.397 62.832 63.200 0.049 0.000 0.763 146 S HN 0.813 nan 8.310 nan 0.000 0.532 147 G N 0.413 109.024 108.800 -0.315 0.000 2.939 147 G HA2 0.062 4.023 3.960 0.002 0.000 0.210 147 G HA3 0.062 4.023 3.960 0.002 0.000 0.210 147 G C 1.049 175.782 174.900 -0.278 0.000 1.160 147 G CA 0.431 45.175 45.100 -0.594 0.000 0.770 147 G HN 0.465 nan 8.290 nan 0.000 0.543 148 T N 0.360 114.877 114.554 -0.062 0.000 3.085 148 T HA 0.287 4.638 4.350 0.002 0.000 0.241 148 T C 0.683 175.402 174.700 0.032 0.000 0.988 148 T CA 0.703 62.825 62.100 0.036 0.000 1.117 148 T CB 0.210 69.135 68.868 0.095 0.000 0.978 148 T HN 0.289 nan 8.240 nan 0.000 0.454 149 I N -0.932 119.658 120.570 0.034 0.000 3.436 149 I HA 0.779 4.950 4.170 0.002 0.000 0.300 149 I C -1.052 175.094 176.117 0.049 0.000 1.131 149 I CA -1.610 59.732 61.300 0.069 0.000 1.001 149 I CB 0.912 39.000 38.000 0.146 0.000 1.305 149 I HN -0.252 nan 8.210 nan 0.000 0.494 150 V N 2.428 122.397 119.914 0.091 0.000 2.448 150 V HA 0.423 4.544 4.120 0.002 0.000 0.295 150 V C -0.000 176.166 176.094 0.120 0.000 1.025 150 V CA -0.738 61.620 62.300 0.096 0.000 0.859 150 V CB 0.959 32.855 31.823 0.122 0.000 0.988 150 V HN 0.750 nan 8.190 nan 0.000 0.431 151 N N 4.332 123.075 118.700 0.070 0.000 2.340 151 N HA 0.372 5.113 4.740 0.002 0.000 0.236 151 N C -0.174 175.428 175.510 0.153 0.000 1.296 151 N CA -0.115 52.975 53.050 0.066 0.000 0.896 151 N CB 0.828 39.302 38.487 -0.021 0.000 1.127 151 N HN 0.743 nan 8.380 nan 0.000 0.442 152 R N -0.258 120.378 120.500 0.226 0.000 2.707 152 R HA 0.386 4.727 4.340 0.002 0.000 0.272 152 R C -2.695 173.776 176.300 0.285 0.000 1.011 152 R CA -1.395 54.808 56.100 0.173 0.000 0.893 152 R CB 1.672 32.073 30.300 0.168 0.000 1.233 152 R HN 0.210 nan 8.270 nan 0.000 0.464 153 P HA -0.071 nan 4.420 nan 0.000 0.251 153 P C -0.415 176.631 177.300 -0.424 0.000 1.223 153 P CA 0.489 63.519 63.100 -0.117 0.000 0.796 153 P CB 0.329 31.965 31.700 -0.107 0.000 1.068 154 Q N 0.865 120.540 119.800 -0.208 0.000 2.421 154 Q HA 0.075 4.416 4.340 0.002 0.000 0.255 154 Q C -1.052 174.697 176.000 -0.419 0.000 1.013 154 Q CA 0.321 55.953 55.803 -0.284 0.000 0.895 154 Q CB 0.172 28.929 28.738 0.033 0.000 1.271 154 Q HN 0.018 nan 8.270 nan 0.000 0.460 155 F N 0.048 120.025 119.950 0.045 0.000 2.443 155 F HA 0.627 5.155 4.527 0.002 0.000 0.335 155 F C 0.223 175.964 175.800 -0.098 0.000 1.104 155 F CA -0.896 57.092 58.000 -0.020 0.000 1.013 155 F CB 2.041 41.016 39.000 -0.042 0.000 1.136 155 F HN 0.730 nan 8.300 nan 0.000 0.470 156 A N 0.978 123.840 122.820 0.070 0.000 3.330 156 A HA 0.377 4.698 4.320 0.002 0.000 0.256 156 A C 0.751 178.369 177.584 0.057 0.000 1.185 156 A CA 0.008 52.019 52.037 -0.044 0.000 0.940 156 A CB -0.521 18.534 19.000 0.090 0.000 1.397 156 A HN 0.701 nan 8.150 nan 0.000 0.678 157 S N 0.284 115.963 115.700 -0.034 0.000 2.399 157 S HA -0.202 4.269 4.470 0.002 0.000 0.231 157 S C 2.051 176.818 174.600 0.278 0.000 1.022 157 S CA 1.955 60.275 58.200 0.200 0.000 0.983 157 S CB -0.652 62.702 63.200 0.257 0.000 0.803 157 S HN 1.582 nan 8.310 nan 0.000 0.480 158 S N 0.429 116.346 115.700 0.363 0.000 2.399 158 S HA -0.139 4.332 4.470 0.002 0.000 0.231 158 S C 1.705 176.199 174.600 -0.177 0.000 1.022 158 S CA 0.854 58.884 58.200 -0.284 0.000 0.983 158 S CB -1.002 61.988 63.200 -0.351 0.000 0.803 158 S HN 0.601 nan 8.310 nan 0.000 0.480 159 Y N 2.393 122.656 120.300 -0.063 0.000 2.163 159 Y HA -0.048 4.503 4.550 0.002 0.000 0.288 159 Y C 2.448 178.276 175.900 -0.120 0.000 1.136 159 Y CA 1.644 59.688 58.100 -0.094 0.000 1.147 159 Y CB -0.345 38.090 38.460 -0.041 0.000 0.987 159 Y HN 0.114 nan 8.280 nan 0.000 0.509 160 M N 0.184 119.802 119.600 0.030 0.000 2.065 160 M HA -0.209 4.272 4.480 0.002 0.000 0.259 160 M C 2.500 178.714 176.300 -0.143 0.000 1.069 160 M CA 1.849 57.113 55.300 -0.060 0.000 1.110 160 M CB -2.117 30.504 32.600 0.035 0.000 1.328 160 M HN 0.397 nan 8.290 nan 0.000 0.405 161 A N 1.066 123.831 122.820 -0.092 0.000 1.883 161 A HA -0.192 4.129 4.320 0.002 0.000 0.217 161 A C 2.519 179.974 177.584 -0.215 0.000 1.186 161 A CA 3.081 55.059 52.037 -0.099 0.000 0.624 161 A CB -1.153 17.844 19.000 -0.005 0.000 0.822 161 A HN 0.662 nan 8.150 nan 0.000 0.444 162 S N -0.543 114.966 115.700 -0.318 0.000 2.382 162 S HA -0.174 4.297 4.470 0.002 0.000 0.228 162 S C 1.858 176.246 174.600 -0.352 0.000 1.027 162 S CA 1.478 59.472 58.200 -0.342 0.000 0.991 162 S CB -0.250 62.722 63.200 -0.380 0.000 0.823 162 S HN 0.442 nan 8.310 nan 0.000 0.469 163 K N 1.428 121.558 120.400 -0.451 0.000 2.103 163 K HA 0.150 4.471 4.320 0.002 0.000 0.204 163 K C 2.415 178.683 176.600 -0.553 0.000 1.052 163 K CA 1.136 57.118 56.287 -0.508 0.000 0.945 163 K CB -1.397 30.738 32.500 -0.609 0.000 0.722 163 K HN 0.524 nan 8.250 nan 0.000 0.443 164 G N 1.420 109.977 108.800 -0.405 0.000 2.440 164 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 164 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 164 G C 1.703 176.486 174.900 -0.194 0.000 1.154 164 G CA 1.351 46.276 45.100 -0.292 0.000 0.767 164 G HN 0.375 nan 8.290 nan 0.000 0.552 165 A N 0.006 122.717 122.820 -0.182 0.000 1.902 165 A HA 0.092 4.413 4.320 0.002 0.000 0.217 165 A C 2.614 180.129 177.584 -0.114 0.000 1.181 165 A CA 1.783 53.737 52.037 -0.139 0.000 0.623 165 A CB -0.626 18.282 19.000 -0.153 0.000 0.818 165 A HN 0.265 nan 8.150 nan 0.000 0.443 166 V N -0.108 119.728 119.914 -0.130 0.000 2.287 166 V HA -0.327 3.794 4.120 0.002 0.000 0.248 166 V C 2.314 178.450 176.094 0.070 0.000 1.053 166 V CA 2.333 64.604 62.300 -0.047 0.000 1.027 166 V CB -1.172 30.620 31.823 -0.052 0.000 0.646 166 V HN 0.730 nan 8.190 nan 0.000 0.447 167 H N -1.002 118.007 119.070 -0.101 0.000 2.321 167 H HA -0.154 4.403 4.556 0.001 0.000 0.300 167 H C 2.542 177.824 175.328 -0.075 0.000 1.087 167 H CA 1.331 57.331 56.048 -0.080 0.000 1.319 167 H CB 0.127 29.846 29.762 -0.073 0.000 1.379 167 H HN 0.369 nan 8.280 nan 0.000 0.501 168 Q N 0.847 120.675 119.800 0.047 0.000 2.119 168 Q HA -0.101 4.240 4.340 0.002 0.000 0.201 168 Q C 2.555 178.525 176.000 -0.049 0.000 0.972 168 Q CA 0.620 56.414 55.803 -0.015 0.000 0.847 168 Q CB -0.350 28.365 28.738 -0.037 0.000 0.903 168 Q HN 0.490 nan 8.270 nan 0.000 0.433 169 L N 0.615 121.803 121.223 -0.058 0.000 2.012 169 L HA -0.220 4.121 4.340 0.002 0.000 0.210 169 L C 2.085 178.914 176.870 -0.068 0.000 1.073 169 L CA 1.637 56.434 54.840 -0.072 0.000 0.748 169 L CB -0.516 41.508 42.059 -0.059 0.000 0.891 169 L HN 0.182 nan 8.230 nan 0.000 0.431 170 T N -0.058 114.470 114.554 -0.044 0.000 2.624 170 T HA -0.277 4.074 4.350 0.002 0.000 0.268 170 T C 1.894 176.551 174.700 -0.072 0.000 1.041 170 T CA 2.131 64.202 62.100 -0.048 0.000 1.159 170 T CB -0.269 68.576 68.868 -0.039 0.000 0.863 170 T HN 0.401 nan 8.240 nan 0.000 0.434 171 R N 0.850 121.311 120.500 -0.065 0.000 2.081 171 R HA 0.058 4.399 4.340 0.002 0.000 0.235 171 R C 2.848 179.091 176.300 -0.095 0.000 1.131 171 R CA 1.236 57.294 56.100 -0.071 0.000 0.960 171 R CB -0.542 29.726 30.300 -0.054 0.000 0.856 171 R HN 0.378 nan 8.270 nan 0.000 0.436 172 A N 1.244 123.999 122.820 -0.109 0.000 1.883 172 A HA -0.155 4.166 4.320 0.002 0.000 0.217 172 A C 2.168 179.619 177.584 -0.222 0.000 1.186 172 A CA 1.309 53.261 52.037 -0.141 0.000 0.624 172 A CB -0.613 18.304 19.000 -0.138 0.000 0.822 172 A HN 0.190 nan 8.150 nan 0.000 0.444 173 L N -1.042 120.010 121.223 -0.284 0.000 2.093 173 L HA -0.151 4.190 4.340 0.002 0.000 0.208 173 L C 3.125 179.794 176.870 -0.335 0.000 1.085 173 L CA 0.871 55.390 54.840 -0.535 0.000 0.755 173 L CB -0.680 41.029 42.059 -0.583 0.000 0.904 173 L HN 0.466 nan 8.230 nan 0.000 0.435 174 A N 0.482 123.212 122.820 -0.150 0.000 1.892 174 A HA -0.257 4.064 4.320 0.002 0.000 0.218 174 A C 2.546 180.100 177.584 -0.049 0.000 1.188 174 A CA 2.083 54.087 52.037 -0.055 0.000 0.631 174 A CB -0.755 18.213 19.000 -0.053 0.000 0.822 174 A HN 0.413 nan 8.150 nan 0.000 0.447 175 A N -0.727 122.043 122.820 -0.084 0.000 1.902 175 A HA -0.180 4.141 4.320 0.002 0.000 0.217 175 A C 2.045 179.601 177.584 -0.046 0.000 1.181 175 A CA 1.890 53.892 52.037 -0.059 0.000 0.623 175 A CB -0.524 18.438 19.000 -0.065 0.000 0.818 175 A HN 0.685 nan 8.150 nan 0.000 0.443 176 E N -1.691 118.433 120.200 -0.126 0.000 2.106 176 E HA -0.166 4.185 4.350 0.002 0.000 0.192 176 E C 1.030 177.692 176.600 0.102 0.000 0.984 176 E CA 1.081 57.414 56.400 -0.113 0.000 0.806 176 E CB -0.066 29.431 29.700 -0.339 0.000 0.750 176 E HN 0.782 nan 8.360 nan 0.000 0.458 177 W N -0.484 120.822 121.300 0.010 0.000 3.132 177 W HA 0.452 5.113 4.660 0.001 0.000 0.364 177 W C 1.549 178.066 176.519 -0.003 0.000 1.129 177 W CA -0.155 57.193 57.345 0.006 0.000 1.815 177 W CB -0.374 29.091 29.460 0.009 0.000 1.099 177 W HN 0.145 nan 8.180 nan 0.000 0.605 178 A N 0.714 123.637 122.820 0.173 0.000 1.908 178 A HA -0.070 4.251 4.320 0.002 0.000 0.218 178 A C 2.340 179.974 177.584 0.083 0.000 1.181 178 A CA 2.146 54.239 52.037 0.094 0.000 0.627 178 A CB -1.138 17.885 19.000 0.038 0.000 0.818 178 A HN 0.221 nan 8.150 nan 0.000 0.445 179 G N -1.478 107.376 108.800 0.089 0.000 2.776 179 G HA2 0.004 3.965 3.960 0.002 0.000 0.209 179 G HA3 0.004 3.965 3.960 0.002 0.000 0.209 179 G C 1.290 176.225 174.900 0.058 0.000 1.145 179 G CA 0.416 45.556 45.100 0.066 0.000 0.791 179 G HN 0.539 nan 8.290 nan 0.000 0.530 180 R N -0.847 119.696 120.500 0.071 0.000 2.596 180 R HA 0.300 4.640 4.340 0.002 0.000 0.369 180 R C 1.334 177.634 176.300 0.000 0.000 1.042 180 R CA 0.272 56.385 56.100 0.023 0.000 1.120 180 R CB 0.688 30.988 30.300 0.001 0.000 1.353 180 R HN 0.199 nan 8.270 nan 0.000 0.564 181 G N 0.958 109.775 108.800 0.028 0.000 2.179 181 G HA2 -0.253 3.708 3.960 0.002 0.000 0.257 181 G HA3 -0.253 3.708 3.960 0.002 0.000 0.257 181 G C -0.018 174.891 174.900 0.015 0.000 1.010 181 G CA 0.250 45.360 45.100 0.016 0.000 0.736 181 G HN 0.158 nan 8.290 nan 0.000 0.513 182 V N 1.015 120.962 119.914 0.054 0.000 2.347 182 V HA 0.481 4.602 4.120 0.002 0.000 0.280 182 V C 0.866 177.036 176.094 0.127 0.000 1.021 182 V CA -0.811 61.535 62.300 0.077 0.000 0.847 182 V CB 1.277 33.144 31.823 0.073 0.000 0.990 182 V HN 0.402 nan 8.190 nan 0.000 0.444 183 R N 3.148 123.689 120.500 0.068 0.000 2.459 183 R HA 0.743 5.084 4.340 0.002 0.000 0.281 183 R C -1.165 175.175 176.300 0.065 0.000 1.050 183 R CA -0.530 55.596 56.100 0.042 0.000 1.055 183 R CB 1.738 32.030 30.300 -0.014 0.000 1.045 183 R HN 0.510 nan 8.270 nan 0.000 0.495 184 V N 3.184 123.123 119.914 0.042 0.000 2.524 184 V HA 0.359 4.480 4.120 0.002 0.000 0.297 184 V C -0.637 175.449 176.094 -0.013 0.000 1.035 184 V CA -0.943 61.379 62.300 0.037 0.000 0.867 184 V CB 1.631 33.482 31.823 0.047 0.000 1.004 184 V HN 0.804 nan 8.190 nan 0.000 0.426 185 N N 2.185 120.874 118.700 -0.019 0.000 2.455 185 N HA 0.867 5.608 4.740 0.002 0.000 0.278 185 N C -0.816 174.669 175.510 -0.042 0.000 1.291 185 N CA -0.471 52.554 53.050 -0.041 0.000 0.780 185 N CB 2.872 41.330 38.487 -0.048 0.000 1.520 185 N HN 0.784 nan 8.380 nan 0.000 0.486 186 A N 0.880 123.656 122.820 -0.074 0.000 2.386 186 A HA 0.671 4.992 4.320 0.002 0.000 0.311 186 A C -0.682 176.846 177.584 -0.093 0.000 1.068 186 A CA -0.593 51.390 52.037 -0.090 0.000 0.743 186 A CB 0.960 19.870 19.000 -0.151 0.000 1.258 186 A HN 0.532 nan 8.150 nan 0.000 0.429 187 L N 1.210 122.401 121.223 -0.052 0.000 2.375 187 L HA 0.595 4.936 4.340 0.002 0.000 0.271 187 L C 0.614 177.448 176.870 -0.060 0.000 1.107 187 L CA -0.418 54.400 54.840 -0.037 0.000 0.806 187 L CB 1.729 43.789 42.059 0.001 0.000 1.146 187 L HN 0.816 nan 8.230 nan 0.000 0.447 188 A N 4.247 127.033 122.820 -0.057 0.000 2.802 188 A HA 0.601 4.922 4.320 0.002 0.000 0.344 188 A C -2.535 175.028 177.584 -0.035 0.000 1.215 188 A CA -1.397 50.629 52.037 -0.019 0.000 0.821 188 A CB 0.017 19.007 19.000 -0.017 0.000 1.099 188 A HN 0.323 nan 8.150 nan 0.000 0.479 189 P HA 0.322 nan 4.420 nan 0.000 0.275 189 P C 0.923 178.123 177.300 -0.167 0.000 1.228 189 P CA 0.244 63.298 63.100 -0.077 0.000 0.786 189 P CB 1.259 32.924 31.700 -0.058 0.000 0.927 190 G N 1.039 109.728 108.800 -0.186 0.000 2.485 190 G HA2 0.149 4.110 3.960 0.002 0.000 0.260 190 G HA3 0.149 4.110 3.960 0.002 0.000 0.260 190 G C -0.848 173.825 174.900 -0.380 0.000 1.459 190 G CA -0.292 44.600 45.100 -0.347 0.000 1.060 190 G HN 0.333 nan 8.290 nan 0.000 0.546 191 Y N -0.977 119.171 120.300 -0.254 0.000 2.442 191 Y HA 0.364 4.915 4.550 0.002 0.000 0.330 191 Y C 0.626 176.471 175.900 -0.092 0.000 1.129 191 Y CA 0.058 58.012 58.100 -0.244 0.000 1.365 191 Y CB 1.014 39.292 38.460 -0.302 0.000 1.233 191 Y HN 0.050 nan 8.280 nan 0.000 0.529 192 V N 2.686 122.661 119.914 0.101 0.000 2.604 192 V HA 0.515 4.636 4.120 0.002 0.000 0.305 192 V C 0.097 176.267 176.094 0.127 0.000 1.043 192 V CA -1.307 61.044 62.300 0.085 0.000 0.888 192 V CB 1.781 33.625 31.823 0.035 0.000 0.995 192 V HN 0.867 nan 8.190 nan 0.000 0.429 193 A N 3.039 125.934 122.820 0.125 0.000 3.029 193 A HA 0.412 4.733 4.320 0.002 0.000 0.251 193 A C 0.948 178.587 177.584 0.092 0.000 1.749 193 A CA 0.093 52.213 52.037 0.138 0.000 1.386 193 A CB -1.017 18.062 19.000 0.131 0.000 1.043 193 A HN 0.961 nan 8.150 nan 0.000 0.638 194 T N -2.966 111.639 114.554 0.086 0.000 2.849 194 T HA 0.271 4.622 4.350 0.002 0.000 0.284 194 T C 0.863 175.599 174.700 0.060 0.000 1.004 194 T CA -0.123 62.013 62.100 0.059 0.000 1.021 194 T CB 0.892 69.789 68.868 0.047 0.000 1.013 194 T HN 0.517 nan 8.240 nan 0.000 0.527 195 E N 0.166 120.390 120.200 0.039 0.000 2.097 195 E HA -0.185 4.166 4.350 0.002 0.000 0.196 195 E C 2.023 178.646 176.600 0.037 0.000 1.000 195 E CA 1.261 57.679 56.400 0.030 0.000 0.804 195 E CB -0.189 29.522 29.700 0.018 0.000 0.740 195 E HN 0.644 nan 8.360 nan 0.000 0.454 196 M N 0.331 119.958 119.600 0.044 0.000 2.082 196 M HA -0.213 4.268 4.480 0.002 0.000 0.258 196 M C 2.705 179.057 176.300 0.087 0.000 1.071 196 M CA 2.173 57.505 55.300 0.053 0.000 1.103 196 M CB -0.376 32.253 32.600 0.047 0.000 1.307 196 M HN 0.182 nan 8.290 nan 0.000 0.409 197 T N -0.457 114.170 114.554 0.122 0.000 3.023 197 T HA -0.034 4.317 4.350 0.002 0.000 0.266 197 T C 1.656 176.497 174.700 0.234 0.000 1.093 197 T CA 0.644 62.877 62.100 0.221 0.000 1.129 197 T CB -0.344 68.675 68.868 0.252 0.000 0.899 197 T HN 0.437 nan 8.240 nan 0.000 0.491 198 L N 0.351 121.650 121.223 0.127 0.000 2.265 198 L HA -0.003 4.337 4.340 0.002 0.000 0.215 198 L C 2.665 179.493 176.870 -0.070 0.000 1.117 198 L CA 0.958 55.810 54.840 0.021 0.000 0.782 198 L CB -0.359 41.706 42.059 0.009 0.000 0.914 198 L HN 0.242 nan 8.230 nan 0.000 0.441 199 K N -0.500 119.890 120.400 -0.016 0.000 2.360 199 K HA -0.119 4.202 4.320 0.002 0.000 0.201 199 K C 1.571 178.127 176.600 -0.073 0.000 1.046 199 K CA 0.906 57.167 56.287 -0.042 0.000 0.945 199 K CB -0.180 32.316 32.500 -0.006 0.000 0.750 199 K HN 0.240 nan 8.250 nan 0.000 0.464 200 M N 0.492 120.063 119.600 -0.048 0.000 2.628 200 M HA 0.047 4.528 4.480 0.002 0.000 0.232 200 M C 1.528 177.662 176.300 -0.277 0.000 1.128 200 M CA 0.542 55.791 55.300 -0.086 0.000 1.040 200 M CB -0.187 32.459 32.600 0.076 0.000 1.608 200 M HN -0.011 nan 8.290 nan 0.000 0.507 201 R N -0.320 119.914 120.500 -0.443 0.000 2.090 201 R HA -0.069 4.272 4.340 0.002 0.000 0.228 201 R C 0.831 176.911 176.300 -0.367 0.000 1.110 201 R CA 1.172 56.863 56.100 -0.682 0.000 0.973 201 R CB 0.227 30.106 30.300 -0.702 0.000 0.869 201 R HN 0.347 nan 8.270 nan 0.000 0.440 202 E N -1.925 118.140 120.200 -0.226 0.000 4.046 202 E HA -0.244 4.107 4.350 0.002 0.000 0.164 202 E C 0.029 176.543 176.600 -0.144 0.000 1.057 202 E CA 1.210 57.506 56.400 -0.174 0.000 2.636 202 E CB -0.817 28.775 29.700 -0.181 0.000 1.615 202 E HN 0.228 nan 8.360 nan 0.000 0.566 203 R N 1.386 121.782 120.500 -0.173 0.000 2.477 203 R HA 0.245 4.586 4.340 0.002 0.000 0.285 203 R C -2.119 174.066 176.300 -0.192 0.000 1.415 203 R CA -1.383 54.618 56.100 -0.165 0.000 1.446 203 R CB 1.059 31.258 30.300 -0.168 0.000 1.110 203 R HN 0.047 nan 8.270 nan 0.000 0.590 204 P HA -0.192 nan 4.420 nan 0.000 0.222 204 P C 1.058 178.275 177.300 -0.138 0.000 1.147 204 P CA 0.836 63.873 63.100 -0.105 0.000 0.790 204 P CB 0.290 31.949 31.700 -0.068 0.000 0.780 205 E N -0.302 119.811 120.200 -0.145 0.000 2.333 205 E HA -0.145 4.205 4.350 0.002 0.000 0.198 205 E C 1.255 177.718 176.600 -0.229 0.000 1.007 205 E CA 1.118 57.431 56.400 -0.145 0.000 0.845 205 E CB -0.764 28.872 29.700 -0.107 0.000 0.766 205 E HN 0.200 nan 8.360 nan 0.000 0.507 206 L N -0.612 120.389 121.223 -0.370 0.000 2.356 206 L HA 0.163 4.504 4.340 0.002 0.000 0.193 206 L C 2.233 178.465 176.870 -1.062 0.000 1.087 206 L CA 0.836 55.242 54.840 -0.724 0.000 0.817 206 L CB -1.185 40.364 42.059 -0.849 0.000 1.035 206 L HN 0.031 nan 8.230 nan 0.000 0.482 207 F N 1.058 120.436 119.950 -0.953 0.000 2.134 207 F HA -0.196 4.332 4.527 0.002 0.000 0.299 207 F C 2.437 178.038 175.800 -0.332 0.000 1.097 207 F CA 1.672 59.230 58.000 -0.737 0.000 1.264 207 F CB 0.025 38.771 39.000 -0.423 0.000 1.001 207 F HN 0.198 nan 8.300 nan 0.000 0.479 208 E N -0.988 119.142 120.200 -0.117 0.000 2.106 208 E HA -0.171 4.180 4.350 0.002 0.000 0.192 208 E C 2.082 178.638 176.600 -0.073 0.000 0.984 208 E CA 1.671 58.035 56.400 -0.059 0.000 0.806 208 E CB -0.340 29.350 29.700 -0.017 0.000 0.750 208 E HN 0.381 nan 8.360 nan 0.000 0.458 209 T N 0.555 115.044 114.554 -0.107 0.000 2.746 209 T HA -0.158 4.193 4.350 0.002 0.000 0.267 209 T C 1.318 176.112 174.700 0.157 0.000 1.039 209 T CA 1.032 63.134 62.100 0.004 0.000 1.142 209 T CB -0.250 68.620 68.868 0.003 0.000 0.866 209 T HN 0.276 nan 8.240 nan 0.000 0.444 210 W N 1.596 122.797 121.300 -0.165 0.000 2.317 210 W HA 0.026 4.687 4.660 0.002 0.000 0.318 210 W C 2.138 178.605 176.519 -0.086 0.000 1.227 210 W CA 0.202 57.418 57.345 -0.215 0.000 1.269 210 W CB -1.488 27.463 29.460 -0.849 0.000 1.155 210 W HN 0.260 nan 8.180 nan 0.000 0.484 211 L N -0.455 120.769 121.223 0.002 0.000 2.093 211 L HA -0.196 4.145 4.340 0.002 0.000 0.208 211 L C 2.063 179.002 176.870 0.115 0.000 1.085 211 L CA 1.914 56.763 54.840 0.015 0.000 0.755 211 L CB -1.061 40.955 42.059 -0.072 0.000 0.904 211 L HN -0.048 nan 8.230 nan 0.000 0.435 212 D N -0.119 120.342 120.400 0.102 0.000 2.218 212 D HA -0.190 4.451 4.640 0.002 0.000 0.204 212 D C 2.071 178.483 176.300 0.187 0.000 0.976 212 D CA 1.011 55.078 54.000 0.112 0.000 0.853 212 D CB 0.192 41.019 40.800 0.045 0.000 0.939 212 D HN 0.103 nan 8.370 nan 0.000 0.481 213 M N -0.001 119.725 119.600 0.211 0.000 2.561 213 M HA 0.102 4.583 4.480 0.002 0.000 0.238 213 M C 0.002 176.392 176.300 0.150 0.000 1.131 213 M CA 0.508 55.904 55.300 0.161 0.000 1.046 213 M CB 0.222 32.861 32.600 0.066 0.000 1.532 213 M HN -0.145 nan 8.290 nan 0.000 0.497 214 T N 1.514 116.229 114.554 0.268 0.000 2.772 214 T HA 0.266 4.617 4.350 0.002 0.000 0.288 214 T C -1.848 172.835 174.700 -0.027 0.000 0.994 214 T CA -1.169 61.014 62.100 0.137 0.000 0.951 214 T CB 2.030 71.033 68.868 0.226 0.000 0.933 214 T HN -0.042 nan 8.240 nan 0.000 0.447 215 P HA -0.080 nan 4.420 nan 0.000 0.216 215 P C 1.518 178.717 177.300 -0.168 0.000 1.153 215 P CA 1.279 64.020 63.100 -0.598 0.000 0.858 215 P CB 0.044 31.207 31.700 -0.896 0.000 0.789 216 M N -2.678 116.852 119.600 -0.115 0.000 2.557 216 M HA 0.062 4.543 4.480 0.002 0.000 0.259 216 M C 1.267 177.577 176.300 0.017 0.000 1.086 216 M CA 1.322 56.600 55.300 -0.037 0.000 1.096 216 M CB -0.756 31.828 32.600 -0.028 0.000 1.424 216 M HN 0.085 nan 8.290 nan 0.000 0.488 217 G N 2.518 111.344 108.800 0.045 0.000 2.143 217 G HA2 -0.282 3.679 3.960 0.002 0.000 0.248 217 G HA3 -0.282 3.679 3.960 0.002 0.000 0.248 217 G C 0.088 175.027 174.900 0.064 0.000 0.991 217 G CA 0.681 45.823 45.100 0.071 0.000 0.689 217 G HN 0.597 nan 8.290 nan 0.000 0.522 218 R N -1.950 118.588 120.500 0.063 0.000 2.716 218 R HA 0.682 5.023 4.340 0.002 0.000 0.271 218 R C -0.100 176.249 176.300 0.082 0.000 1.028 218 R CA -0.515 55.629 56.100 0.074 0.000 0.883 218 R CB 0.280 30.625 30.300 0.076 0.000 1.250 218 R HN 0.228 nan 8.270 nan 0.000 0.465 219 C N 0.864 120.229 119.300 0.108 0.000 2.580 219 C HA 0.605 5.066 4.460 0.002 0.000 0.371 219 C C 1.328 176.378 174.990 0.101 0.000 1.308 219 C CA 0.258 59.353 59.018 0.129 0.000 2.428 219 C CB 0.755 28.610 27.740 0.192 0.000 2.529 219 C HN 0.836 nan 8.230 nan 0.000 0.657 220 G N 0.897 109.746 108.800 0.082 0.000 2.444 220 G HA2 0.430 4.391 3.960 0.002 0.000 0.268 220 G HA3 0.430 4.391 3.960 0.002 0.000 0.268 220 G C -0.414 174.522 174.900 0.060 0.000 1.203 220 G CA -0.138 44.994 45.100 0.054 0.000 0.835 220 G HN 0.736 nan 8.290 nan 0.000 0.543 221 E N 1.775 122.003 120.200 0.046 0.000 2.366 221 E HA 0.122 4.473 4.350 0.002 0.000 0.266 221 E C -1.461 175.158 176.600 0.033 0.000 1.051 221 E CA -2.000 54.425 56.400 0.043 0.000 0.884 221 E CB 1.377 31.097 29.700 0.034 0.000 1.006 221 E HN 0.123 nan 8.360 nan 0.000 0.417 222 P HA -0.183 nan 4.420 nan 0.000 0.217 222 P C 1.271 178.580 177.300 0.016 0.000 1.148 222 P CA 1.645 64.757 63.100 0.019 0.000 0.828 222 P CB 0.178 31.887 31.700 0.015 0.000 0.783 223 S N -0.792 114.919 115.700 0.018 0.000 2.423 223 S HA -0.146 4.325 4.470 0.002 0.000 0.231 223 S C 1.790 176.403 174.600 0.022 0.000 1.014 223 S CA 0.967 59.179 58.200 0.020 0.000 0.965 223 S CB -0.993 62.218 63.200 0.019 0.000 0.785 223 S HN 0.268 nan 8.310 nan 0.000 0.495 224 E N 0.630 120.841 120.200 0.019 0.000 2.208 224 E HA 0.005 4.356 4.350 0.002 0.000 0.193 224 E C 1.676 178.288 176.600 0.021 0.000 0.988 224 E CA 0.744 57.153 56.400 0.014 0.000 0.828 224 E CB -0.105 29.601 29.700 0.011 0.000 0.763 224 E HN 0.478 nan 8.360 nan 0.000 0.478 225 I N 0.910 121.494 120.570 0.022 0.000 2.333 225 I HA -0.104 4.067 4.170 0.002 0.000 0.246 225 I C 2.458 178.601 176.117 0.043 0.000 1.106 225 I CA 0.830 62.145 61.300 0.025 0.000 1.411 225 I CB -1.428 36.578 38.000 0.010 0.000 1.082 225 I HN -0.027 nan 8.210 nan 0.000 0.420 226 A N 1.074 123.917 122.820 0.038 0.000 1.930 226 A HA -0.040 4.281 4.320 0.002 0.000 0.217 226 A C 2.555 180.217 177.584 0.131 0.000 1.175 226 A CA 1.764 53.836 52.037 0.059 0.000 0.627 226 A CB -0.678 18.340 19.000 0.030 0.000 0.815 226 A HN 0.391 nan 8.150 nan 0.000 0.443 227 A N -0.125 122.753 122.820 0.097 0.000 1.930 227 A HA 0.188 4.509 4.320 0.002 0.000 0.217 227 A C 2.462 180.134 177.584 0.147 0.000 1.175 227 A CA 1.922 54.018 52.037 0.099 0.000 0.627 227 A CB -0.886 18.132 19.000 0.030 0.000 0.815 227 A HN 1.003 nan 8.150 nan 0.000 0.443 228 A N -0.228 122.672 122.820 0.133 0.000 1.930 228 A HA 0.230 4.551 4.320 0.002 0.000 0.217 228 A C 2.453 180.185 177.584 0.246 0.000 1.175 228 A CA 1.808 53.962 52.037 0.194 0.000 0.627 228 A CB -0.861 18.212 19.000 0.122 0.000 0.815 228 A HN 0.984 nan 8.150 nan 0.000 0.443 229 A N -0.393 122.549 122.820 0.203 0.000 1.930 229 A HA -0.005 4.316 4.320 0.002 0.000 0.217 229 A C 2.097 179.883 177.584 0.337 0.000 1.175 229 A CA 1.670 53.847 52.037 0.235 0.000 0.627 229 A CB -0.568 18.542 19.000 0.183 0.000 0.815 229 A HN 0.664 nan 8.150 nan 0.000 0.443 230 L N -1.167 120.287 121.223 0.385 0.000 2.017 230 L HA -0.103 4.238 4.340 0.002 0.000 0.208 230 L C 2.168 179.140 176.870 0.170 0.000 1.073 230 L CA 2.363 57.354 54.840 0.251 0.000 0.745 230 L CB -1.002 41.209 42.059 0.254 0.000 0.894 230 L HN 0.439 nan 8.230 nan 0.000 0.432 231 F N 0.160 120.201 119.950 0.152 0.000 2.063 231 F HA -0.281 4.247 4.527 0.002 0.000 0.298 231 F C 2.087 177.963 175.800 0.127 0.000 1.109 231 F CA 2.201 60.324 58.000 0.205 0.000 1.212 231 F CB -0.711 38.401 39.000 0.187 0.000 0.973 231 F HN 0.092 nan 8.300 nan 0.000 0.480 232 L N -0.177 120.878 121.223 -0.279 0.000 2.201 232 L HA -0.142 4.199 4.340 0.002 0.000 0.212 232 L C 2.663 179.390 176.870 -0.239 0.000 1.105 232 L CA 1.039 55.649 54.840 -0.384 0.000 0.775 232 L CB -1.068 40.923 42.059 -0.113 0.000 0.913 232 L HN 0.326 nan 8.230 nan 0.000 0.440 233 A N -0.531 122.212 122.820 -0.128 0.000 2.072 233 A HA -0.015 4.306 4.320 0.002 0.000 0.216 233 A C 1.503 178.964 177.584 -0.205 0.000 1.156 233 A CA 0.720 52.673 52.037 -0.139 0.000 0.701 233 A CB -0.257 18.632 19.000 -0.187 0.000 0.816 233 A HN 0.441 nan 8.150 nan 0.000 0.458 234 S N -0.817 114.758 115.700 -0.208 0.000 2.632 234 S HA 0.395 4.866 4.470 0.002 0.000 0.267 234 S C -1.880 172.607 174.600 -0.187 0.000 1.276 234 S CA -0.953 57.143 58.200 -0.173 0.000 0.998 234 S CB 0.833 63.997 63.200 -0.060 0.000 0.953 234 S HN 0.021 nan 8.310 nan 0.000 0.547 235 P HA 0.056 nan 4.420 nan 0.000 0.225 235 P C 1.309 178.496 177.300 -0.189 0.000 1.148 235 P CA 1.270 64.273 63.100 -0.162 0.000 0.779 235 P CB -0.260 31.350 31.700 -0.149 0.000 0.780 236 A N 0.408 123.076 122.820 -0.253 0.000 1.978 236 A HA -0.061 4.260 4.320 0.002 0.000 0.220 236 A C 2.006 179.553 177.584 -0.062 0.000 1.170 236 A CA 1.753 53.655 52.037 -0.225 0.000 0.636 236 A CB -1.290 17.470 19.000 -0.400 0.000 0.810 236 A HN 0.232 nan 8.150 nan 0.000 0.448 237 A N 0.288 122.932 122.820 -0.293 0.000 2.476 237 A HA 0.370 4.691 4.320 0.002 0.000 0.263 237 A C 1.780 179.281 177.584 -0.138 0.000 1.342 237 A CA 0.791 52.612 52.037 -0.360 0.000 0.926 237 A CB -0.843 17.672 19.000 -0.808 0.000 1.019 237 A HN 0.806 nan 8.150 nan 0.000 0.515 238 S N -1.461 114.203 115.700 -0.060 0.000 2.469 238 S HA -0.170 4.301 4.470 0.002 0.000 0.238 238 S C 1.197 175.862 174.600 0.108 0.000 0.998 238 S CA 1.205 59.402 58.200 -0.004 0.000 0.957 238 S CB -0.511 62.681 63.200 -0.014 0.000 0.764 238 S HN 0.614 nan 8.310 nan 0.000 0.514 239 Y N 1.584 121.866 120.300 -0.030 0.000 2.555 239 Y HA 0.500 5.051 4.550 0.002 0.000 0.259 239 Y C -0.207 175.692 175.900 -0.001 0.000 1.179 239 Y CA -1.124 56.971 58.100 -0.007 0.000 1.230 239 Y CB 0.459 38.926 38.460 0.010 0.000 1.146 239 Y HN 0.067 nan 8.280 nan 0.000 0.526 240 V N 1.028 120.930 119.914 -0.020 0.000 2.333 240 V HA 0.450 4.571 4.120 0.002 0.000 0.274 240 V C 0.017 176.050 176.094 -0.102 0.000 1.028 240 V CA -0.245 62.014 62.300 -0.067 0.000 0.851 240 V CB 1.142 32.940 31.823 -0.041 0.000 1.000 240 V HN 0.192 nan 8.190 nan 0.000 0.456 241 T N 3.007 117.488 114.554 -0.122 0.000 2.956 241 T HA 0.587 4.938 4.350 0.002 0.000 0.312 241 T C 0.584 175.232 174.700 -0.087 0.000 1.151 241 T CA 0.606 62.651 62.100 -0.092 0.000 1.024 241 T CB 1.376 70.196 68.868 -0.080 0.000 1.140 241 T HN 1.445 nan 8.240 nan 0.000 0.473 242 G N 2.090 110.849 108.800 -0.067 0.000 2.153 242 G HA2 -0.011 3.950 3.960 0.002 0.000 0.252 242 G HA3 -0.011 3.950 3.960 0.002 0.000 0.252 242 G C 0.314 175.173 174.900 -0.069 0.000 0.994 242 G CA 0.290 45.349 45.100 -0.068 0.000 0.698 242 G HN 1.280 nan 8.290 nan 0.000 0.521 243 A N 0.276 123.056 122.820 -0.066 0.000 2.327 243 A HA 0.709 5.030 4.320 0.002 0.000 0.283 243 A C 0.364 177.895 177.584 -0.088 0.000 1.127 243 A CA -0.362 51.640 52.037 -0.058 0.000 0.810 243 A CB 0.450 19.436 19.000 -0.023 0.000 1.066 243 A HN 0.603 nan 8.150 nan 0.000 0.492 244 I N 3.594 124.096 120.570 -0.113 0.000 2.330 244 I HA 0.179 4.350 4.170 0.002 0.000 0.286 244 I C -0.497 175.552 176.117 -0.113 0.000 1.025 244 I CA -0.424 60.760 61.300 -0.194 0.000 1.197 244 I CB 0.673 38.487 38.000 -0.308 0.000 1.358 244 I HN 0.514 nan 8.210 nan 0.000 0.467 245 L N 6.887 128.065 121.223 -0.075 0.000 2.261 245 L HA 0.575 4.916 4.340 0.002 0.000 0.289 245 L C 0.589 177.441 176.870 -0.029 0.000 1.059 245 L CA -0.231 54.599 54.840 -0.015 0.000 0.816 245 L CB 0.904 42.996 42.059 0.055 0.000 1.191 245 L HN 0.655 nan 8.230 nan 0.000 0.431 246 A N 5.034 127.839 122.820 -0.026 0.000 2.492 246 A HA 0.495 4.816 4.320 0.002 0.000 0.254 246 A C -0.202 177.372 177.584 -0.017 0.000 1.091 246 A CA -0.183 51.842 52.037 -0.021 0.000 0.768 246 A CB -0.007 18.986 19.000 -0.013 0.000 1.028 246 A HN 0.632 nan 8.150 nan 0.000 0.498 247 V N 4.114 124.016 119.914 -0.020 0.000 2.383 247 V HA 0.257 4.378 4.120 0.002 0.000 0.261 247 V C -0.606 175.471 176.094 -0.028 0.000 0.987 247 V CA -0.011 62.279 62.300 -0.018 0.000 0.853 247 V CB 0.590 32.410 31.823 -0.006 0.000 1.095 247 V HN 1.028 nan 8.190 nan 0.000 0.461 248 D N 0.998 121.384 120.400 -0.024 0.000 2.594 248 D HA 0.192 4.832 4.640 0.002 0.000 0.256 248 D C 1.292 177.600 176.300 0.014 0.000 1.393 248 D CA 0.267 54.255 54.000 -0.020 0.000 0.797 248 D CB 0.448 41.235 40.800 -0.021 0.000 1.110 248 D HN 0.592 nan 8.370 nan 0.000 0.495 249 G N 0.369 109.162 108.800 -0.012 0.000 2.233 249 G HA2 -0.048 3.913 3.960 0.002 0.000 0.270 249 G HA3 -0.048 3.913 3.960 0.002 0.000 0.270 249 G C 1.264 176.110 174.900 -0.089 0.000 1.011 249 G CA 0.749 45.830 45.100 -0.030 0.000 0.762 249 G HN 1.499 nan 8.290 nan 0.000 0.511 250 G N -2.072 106.672 108.800 -0.095 0.000 2.157 250 G HA2 -0.300 3.661 3.960 0.002 0.000 0.248 250 G HA3 -0.300 3.661 3.960 0.002 0.000 0.248 250 G C 0.888 175.678 174.900 -0.183 0.000 0.979 250 G CA 1.206 46.195 45.100 -0.186 0.000 0.650 250 G HN 1.439 nan 8.290 nan 0.000 0.529 251 Y N 1.996 122.206 120.300 -0.150 0.000 2.151 251 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 251 Y C 3.007 178.895 175.900 -0.021 0.000 1.166 251 Y CA 3.288 61.347 58.100 -0.068 0.000 1.163 251 Y CB -0.137 38.295 38.460 -0.048 0.000 0.974 251 Y HN 0.531 nan 8.280 nan 0.000 0.511 252 T N -3.345 111.314 114.554 0.174 0.000 3.129 252 T HA 0.050 4.401 4.350 0.002 0.000 0.251 252 T C 1.589 176.318 174.700 0.049 0.000 1.117 252 T CA 0.694 62.878 62.100 0.140 0.000 1.034 252 T CB -0.494 68.443 68.868 0.116 0.000 0.968 252 T HN 0.134 nan 8.240 nan 0.000 0.526 253 V N -0.656 119.236 119.914 -0.037 0.000 2.535 253 V HA 0.127 4.247 4.120 0.002 0.000 0.246 253 V C 1.421 177.543 176.094 0.046 0.000 1.045 253 V CA 0.241 62.506 62.300 -0.059 0.000 1.058 253 V CB -0.449 31.257 31.823 -0.194 0.000 0.689 253 V HN 0.518 nan 8.190 nan 0.000 0.461 254 W N 0.000 121.262 121.300 -0.064 0.000 2.388 254 W HA 0.000 4.661 4.660 0.001 0.000 0.303 254 W CA 0.000 57.297 57.345 -0.079 0.000 1.226 254 W CB 0.000 29.379 29.460 -0.135 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535