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 3ewm_1_B DATA FIRST_RESID 3 DATA SEQUENCE LIASIGELLI DLISVEEGDL KDVRLFEKHP GGAPANVAVG VSRLGVKSSL DATA SEQUENCE ISKVGNDPFG EYLIEELSKE NVDTRGIVKD EKKHTGIVFV QLKGASPSFL DATA SEQUENCE LYDDVAYFNX TLNDINWDIV EEAKIVNFGS VILARNPSRE TVXKVIKKIK DATA SEQUENCE GSSLIAFDVN LRLDLWRGQE EEXIKVLEES IKLADIVKAS EEEVLYLENQ DATA SEQUENCE GVEVKGSXLT AITLGPKGCR LIKNETVVDV PSXXXXXXXX XGAGDAFXAA DATA SEQUENCE LLVGILKLKG LDLLKLGKFA NLVAALSTXX XXAWSTPRKD ELLKYKEARE DATA SEQUENCE VLAE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.863 176.870 -0.011 0.000 1.165 3 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 3 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 4 I N 4.244 124.804 120.570 -0.017 0.000 2.378 4 I HA 0.771 4.947 4.170 0.011 0.000 0.291 4 I C 0.160 176.265 176.117 -0.019 0.000 0.992 4 I CA -0.562 60.730 61.300 -0.014 0.000 1.154 4 I CB 1.869 39.857 38.000 -0.019 0.000 1.315 4 I HN 0.785 nan 8.210 nan 0.000 0.448 5 A N 4.660 127.475 122.820 -0.008 0.000 2.324 5 A HA 0.805 5.132 4.320 0.011 0.000 0.330 5 A C -0.404 177.181 177.584 0.001 0.000 1.165 5 A CA -0.399 51.630 52.037 -0.014 0.000 0.813 5 A CB 1.092 20.082 19.000 -0.016 0.000 1.197 5 A HN 0.630 nan 8.150 nan 0.000 0.484 6 S N 0.786 116.480 115.700 -0.010 0.000 2.503 6 S HA 0.673 5.149 4.470 0.011 0.000 0.301 6 S C -0.710 173.897 174.600 0.011 0.000 1.087 6 S CA -0.341 57.866 58.200 0.012 0.000 1.042 6 S CB 1.253 64.443 63.200 -0.017 0.000 1.043 6 S HN 0.705 nan 8.310 nan 0.000 0.489 7 I N 2.124 122.728 120.570 0.056 0.000 2.499 7 I HA 0.752 4.929 4.170 0.011 0.000 0.288 7 I C 0.087 176.252 176.117 0.080 0.000 1.048 7 I CA 0.308 61.632 61.300 0.040 0.000 1.062 7 I CB 0.983 38.990 38.000 0.013 0.000 1.238 7 I HN 0.859 nan 8.210 nan 0.000 0.426 8 G N 6.339 115.154 108.800 0.024 0.000 2.347 8 G HA2 0.015 3.982 3.960 0.011 0.000 0.224 8 G HA3 0.015 3.982 3.960 0.011 0.000 0.224 8 G C -1.334 173.485 174.900 -0.134 0.000 1.318 8 G CA -0.461 44.641 45.100 0.004 0.000 1.016 8 G HN 0.717 nan 8.290 nan 0.000 0.469 9 E N 0.554 120.559 120.200 -0.325 0.000 2.376 9 E HA 0.390 4.747 4.350 0.011 0.000 0.266 9 E C -1.014 175.288 176.600 -0.496 0.000 1.009 9 E CA -0.080 55.834 56.400 -0.809 0.000 0.902 9 E CB 1.978 30.930 29.700 -1.246 0.000 0.972 9 E HN 1.021 nan 8.360 nan 0.000 0.439 10 L N 4.700 125.672 121.223 -0.418 0.000 2.406 10 L HA 0.488 4.835 4.340 0.011 0.000 0.272 10 L C -1.663 175.156 176.870 -0.085 0.000 0.980 10 L CA -0.766 53.981 54.840 -0.156 0.000 0.831 10 L CB 1.363 43.405 42.059 -0.028 0.000 1.253 10 L HN 0.648 nan 8.230 nan 0.000 0.406 11 L N 3.305 124.489 121.223 -0.066 0.000 2.720 11 L HA 0.669 5.015 4.340 0.011 0.000 0.261 11 L C -1.382 175.458 176.870 -0.049 0.000 1.046 11 L CA -0.843 53.994 54.840 -0.005 0.000 0.886 11 L CB 1.173 43.224 42.059 -0.014 0.000 1.493 11 L HN 0.273 nan 8.230 nan 0.000 0.407 12 I N 1.530 122.046 120.570 -0.090 0.000 2.352 12 I HA 0.283 4.460 4.170 0.011 0.000 0.290 12 I C -0.600 175.371 176.117 -0.243 0.000 1.036 12 I CA 0.122 61.283 61.300 -0.232 0.000 1.336 12 I CB 0.745 38.458 38.000 -0.479 0.000 1.407 12 I HN 0.609 nan 8.210 nan 0.000 0.497 13 D N 7.155 127.437 120.400 -0.197 0.000 2.316 13 D HA 0.316 4.962 4.640 0.011 0.000 0.245 13 D C -0.116 176.074 176.300 -0.183 0.000 1.171 13 D CA -0.149 53.760 54.000 -0.153 0.000 0.856 13 D CB 1.391 42.151 40.800 -0.067 0.000 1.090 13 D HN 0.281 nan 8.370 nan 0.000 0.476 14 L N 4.300 125.362 121.223 -0.268 0.000 2.288 14 L HA 0.338 4.685 4.340 0.011 0.000 0.283 14 L C 0.244 177.236 176.870 0.204 0.000 1.072 14 L CA -0.283 54.448 54.840 -0.181 0.000 0.862 14 L CB 0.318 42.007 42.059 -0.617 0.000 1.245 14 L HN 0.194 nan 8.230 nan 0.000 0.432 15 I N 1.660 122.379 120.570 0.249 0.000 2.325 15 I HA 0.149 4.326 4.170 0.011 0.000 0.291 15 I C 0.577 176.857 176.117 0.272 0.000 1.019 15 I CA -0.276 61.188 61.300 0.274 0.000 1.302 15 I CB 1.217 39.342 38.000 0.208 0.000 1.401 15 I HN 0.481 nan 8.210 nan 0.000 0.485 16 S N 4.650 120.477 115.700 0.211 0.000 2.546 16 S HA 0.010 4.487 4.470 0.011 0.000 0.290 16 S C 1.315 175.859 174.600 -0.094 0.000 1.262 16 S CA -0.489 57.625 58.200 -0.142 0.000 1.083 16 S CB 1.091 64.236 63.200 -0.093 0.000 0.859 16 S HN 0.457 nan 8.310 nan 0.000 0.495 17 V N 3.000 122.819 119.914 -0.159 0.000 2.379 17 V HA -0.092 4.035 4.120 0.011 0.000 0.245 17 V C 1.321 177.368 176.094 -0.079 0.000 1.044 17 V CA 1.475 63.726 62.300 -0.081 0.000 1.036 17 V CB -0.483 31.295 31.823 -0.076 0.000 0.664 17 V HN 0.906 nan 8.190 nan 0.000 0.453 18 E N 1.189 121.317 120.200 -0.120 0.000 2.254 18 E HA 0.332 4.689 4.350 0.011 0.000 0.261 18 E C -0.353 176.204 176.600 -0.071 0.000 1.051 18 E CA -0.799 55.550 56.400 -0.085 0.000 0.902 18 E CB 0.745 30.391 29.700 -0.089 0.000 1.168 18 E HN 0.315 nan 8.360 nan 0.000 0.423 19 E N 0.797 120.970 120.200 -0.045 0.000 2.345 19 E HA 0.512 4.869 4.350 0.011 0.000 0.259 19 E C 0.279 176.861 176.600 -0.030 0.000 1.117 19 E CA -0.283 56.100 56.400 -0.028 0.000 0.913 19 E CB 1.053 30.744 29.700 -0.016 0.000 1.057 19 E HN 0.884 nan 8.360 nan 0.000 0.432 20 G N 0.936 109.728 108.800 -0.013 0.000 2.357 20 G HA2 -0.018 3.949 3.960 0.011 0.000 0.643 20 G HA3 -0.018 3.949 3.960 0.011 0.000 0.643 20 G C -1.321 173.584 174.900 0.008 0.000 1.358 20 G CA -0.445 44.651 45.100 -0.008 0.000 0.986 20 G HN 0.738 nan 8.290 nan 0.000 0.620 21 D N -0.773 119.635 120.400 0.012 0.000 2.423 21 D HA 0.313 4.960 4.640 0.011 0.000 0.238 21 D C 2.108 178.435 176.300 0.045 0.000 1.142 21 D CA -0.052 53.964 54.000 0.026 0.000 0.884 21 D CB 0.572 41.381 40.800 0.015 0.000 1.199 21 D HN 0.399 nan 8.370 nan 0.000 0.438 22 L N 2.876 124.148 121.223 0.081 0.000 2.137 22 L HA -0.231 4.116 4.340 0.011 0.000 0.213 22 L C 2.401 179.335 176.870 0.107 0.000 1.085 22 L CA 1.340 56.268 54.840 0.146 0.000 0.760 22 L CB -0.511 41.651 42.059 0.172 0.000 0.893 22 L HN 0.606 nan 8.230 nan 0.000 0.434 23 K N -0.010 120.420 120.400 0.050 0.000 2.113 23 K HA -0.233 4.094 4.320 0.011 0.000 0.208 23 K C 1.262 177.879 176.600 0.029 0.000 1.047 23 K CA 2.019 58.321 56.287 0.026 0.000 0.928 23 K CB 0.022 32.527 32.500 0.008 0.000 0.716 23 K HN 0.381 nan 8.250 nan 0.000 0.446 24 D N 0.025 120.438 120.400 0.021 0.000 2.366 24 D HA 0.016 4.663 4.640 0.011 0.000 0.205 24 D C 0.059 176.349 176.300 -0.018 0.000 1.022 24 D CA 0.071 54.073 54.000 0.002 0.000 0.868 24 D CB 0.385 41.182 40.800 -0.006 0.000 0.953 24 D HN -0.046 nan 8.370 nan 0.000 0.514 25 V N 1.952 121.848 119.914 -0.030 0.000 2.540 25 V HA -0.024 4.102 4.120 0.011 0.000 0.297 25 V C 1.518 177.510 176.094 -0.171 0.000 1.024 25 V CA 0.609 62.814 62.300 -0.159 0.000 1.105 25 V CB 0.940 32.586 31.823 -0.295 0.000 0.938 25 V HN -0.001 nan 8.190 nan 0.000 0.482 26 R N 3.234 123.624 120.500 -0.183 0.000 2.254 26 R HA 0.319 4.666 4.340 0.011 0.000 0.193 26 R C -0.331 175.908 176.300 -0.102 0.000 0.929 26 R CA -0.057 55.992 56.100 -0.085 0.000 1.038 26 R CB 0.407 30.674 30.300 -0.055 0.000 1.009 26 R HN 0.479 nan 8.270 nan 0.000 0.512 27 L N 0.548 121.602 121.223 -0.282 0.000 2.438 27 L HA 0.464 4.811 4.340 0.011 0.000 0.270 27 L C -1.627 174.996 176.870 -0.411 0.000 0.972 27 L CA -0.632 54.090 54.840 -0.197 0.000 0.831 27 L CB 1.456 43.448 42.059 -0.111 0.000 1.273 27 L HN -0.192 nan 8.230 nan 0.000 0.405 28 F N 2.540 122.515 119.950 0.041 0.000 2.495 28 F HA 0.532 5.056 4.527 -0.006 0.000 0.327 28 F C 0.159 175.941 175.800 -0.030 0.000 1.103 28 F CA -0.549 57.475 58.000 0.041 0.000 0.949 28 F CB 1.946 41.007 39.000 0.102 0.000 1.142 28 F HN 0.437 nan 8.300 nan 0.000 0.457 29 E N 3.013 123.283 120.200 0.117 0.000 2.151 29 E HA 0.221 4.578 4.350 0.011 0.000 0.275 29 E C -0.845 175.614 176.600 -0.235 0.000 0.936 29 E CA -0.910 55.447 56.400 -0.071 0.000 0.777 29 E CB 1.136 30.816 29.700 -0.033 0.000 1.108 29 E HN 0.574 nan 8.360 nan 0.000 0.401 30 K N 4.414 124.560 120.400 -0.423 0.000 2.339 30 K HA 0.138 4.465 4.320 0.011 0.000 0.286 30 K C -1.134 175.003 176.600 -0.772 0.000 1.050 30 K CA -0.175 55.781 56.287 -0.552 0.000 0.956 30 K CB 0.520 32.638 32.500 -0.637 0.000 0.990 30 K HN 0.519 nan 8.250 nan 0.000 0.475 31 H N 3.361 122.287 119.070 -0.240 0.000 2.930 31 H HA 0.324 4.888 4.556 0.013 0.000 0.371 31 H C -2.577 172.613 175.328 -0.229 0.000 1.169 31 H CA -2.064 53.861 56.048 -0.204 0.000 1.157 31 H CB 1.834 31.461 29.762 -0.225 0.000 1.789 31 H HN 0.593 nan 8.280 nan 0.000 0.547 32 P HA 0.265 nan 4.420 nan 0.000 0.271 32 P C 0.076 177.135 177.300 -0.401 0.000 1.218 32 P CA 0.019 62.882 63.100 -0.395 0.000 0.780 32 P CB 1.263 32.412 31.700 -0.918 0.000 0.901 33 G N -0.464 108.249 108.800 -0.144 0.000 2.749 33 G HA2 0.676 4.643 3.960 0.011 0.000 0.300 33 G HA3 0.676 4.643 3.960 0.011 0.000 0.300 33 G C -0.760 174.133 174.900 -0.012 0.000 1.352 33 G CA -0.608 44.457 45.100 -0.058 0.000 0.789 33 G HN 0.730 nan 8.290 nan 0.000 0.509 34 G N -1.746 107.018 108.800 -0.060 0.000 3.434 34 G HA2 0.410 4.377 3.960 0.011 0.000 0.686 34 G HA3 0.410 4.377 3.960 0.011 0.000 0.686 34 G C 0.864 175.725 174.900 -0.064 0.000 1.099 34 G CA 0.655 45.673 45.100 -0.137 0.000 0.931 34 G HN 1.997 nan 8.290 nan 0.000 0.520 35 A N 3.926 126.691 122.820 -0.093 0.000 1.903 35 A HA -0.016 4.311 4.320 0.011 0.000 0.219 35 A C 0.750 178.303 177.584 -0.052 0.000 1.191 35 A CA 2.875 54.874 52.037 -0.063 0.000 0.638 35 A CB -1.046 17.899 19.000 -0.091 0.000 0.823 35 A HN 0.603 nan 8.150 nan 0.000 0.451 36 P HA -0.060 nan 4.420 nan 0.000 0.217 36 P C 1.672 178.937 177.300 -0.058 0.000 1.150 36 P CA 1.772 64.843 63.100 -0.049 0.000 0.832 36 P CB -0.145 31.535 31.700 -0.034 0.000 0.787 37 A N 0.164 122.962 122.820 -0.036 0.000 1.877 37 A HA -0.220 4.107 4.320 0.011 0.000 0.216 37 A C 2.080 179.600 177.584 -0.107 0.000 1.186 37 A CA 1.859 53.887 52.037 -0.015 0.000 0.620 37 A CB -1.490 17.588 19.000 0.131 0.000 0.822 37 A HN 0.123 nan 8.150 nan 0.000 0.443 38 N N 0.281 118.994 118.700 0.022 0.000 2.166 38 N HA -0.119 4.628 4.740 0.011 0.000 0.186 38 N C 1.649 177.048 175.510 -0.186 0.000 1.019 38 N CA 1.611 54.634 53.050 -0.045 0.000 0.856 38 N CB -0.693 37.878 38.487 0.139 0.000 0.993 38 N HN 0.287 nan 8.380 nan 0.000 0.426 39 V N 1.496 121.336 119.914 -0.124 0.000 2.307 39 V HA -0.125 4.002 4.120 0.011 0.000 0.245 39 V C 2.460 178.456 176.094 -0.164 0.000 1.045 39 V CA 1.636 63.864 62.300 -0.121 0.000 1.024 39 V CB -1.018 30.757 31.823 -0.081 0.000 0.651 39 V HN 0.290 nan 8.190 nan 0.000 0.449 40 A N -0.142 122.571 122.820 -0.178 0.000 1.908 40 A HA -0.190 4.137 4.320 0.011 0.000 0.218 40 A C 2.407 179.822 177.584 -0.281 0.000 1.181 40 A CA 2.266 54.188 52.037 -0.191 0.000 0.627 40 A CB -0.749 18.150 19.000 -0.168 0.000 0.818 40 A HN 0.332 nan 8.150 nan 0.000 0.445 41 V N -0.198 119.434 119.914 -0.470 0.000 2.295 41 V HA -0.176 3.951 4.120 0.011 0.000 0.246 41 V C 2.834 178.713 176.094 -0.359 0.000 1.049 41 V CA 1.986 63.922 62.300 -0.606 0.000 1.024 41 V CB -1.453 29.595 31.823 -1.291 0.000 0.648 41 V HN 0.626 nan 8.190 nan 0.000 0.447 42 G N -0.204 108.422 108.800 -0.290 0.000 2.446 42 G HA2 -0.232 3.735 3.960 0.011 0.000 0.217 42 G HA3 -0.232 3.735 3.960 0.011 0.000 0.217 42 G C 1.702 176.532 174.900 -0.117 0.000 1.168 42 G CA 1.282 46.283 45.100 -0.166 0.000 0.771 42 G HN 0.364 nan 8.290 nan 0.000 0.551 43 V N 0.734 120.579 119.914 -0.116 0.000 2.324 43 V HA -0.215 3.912 4.120 0.011 0.000 0.250 43 V C 3.044 179.095 176.094 -0.071 0.000 1.060 43 V CA 2.365 64.621 62.300 -0.074 0.000 1.042 43 V CB -0.541 31.238 31.823 -0.074 0.000 0.650 43 V HN 0.492 nan 8.190 nan 0.000 0.450 44 S N -0.461 115.174 115.700 -0.109 0.000 2.368 44 S HA -0.184 4.293 4.470 0.011 0.000 0.224 44 S C 2.144 176.701 174.600 -0.072 0.000 1.029 44 S CA 1.318 59.460 58.200 -0.096 0.000 0.988 44 S CB -0.241 62.880 63.200 -0.132 0.000 0.838 44 S HN 0.564 nan 8.310 nan 0.000 0.462 45 R N 0.562 121.012 120.500 -0.084 0.000 2.120 45 R HA 0.041 4.388 4.340 0.011 0.000 0.234 45 R C 1.916 178.210 176.300 -0.010 0.000 1.123 45 R CA 0.989 57.060 56.100 -0.048 0.000 0.975 45 R CB -0.549 29.718 30.300 -0.055 0.000 0.866 45 R HN 0.443 nan 8.270 nan 0.000 0.446 46 L N 0.275 121.498 121.223 0.000 0.000 2.610 46 L HA 0.089 4.436 4.340 0.011 0.000 0.232 46 L C 0.950 177.842 176.870 0.036 0.000 1.149 46 L CA 0.509 55.382 54.840 0.055 0.000 0.872 46 L CB -0.212 41.911 42.059 0.107 0.000 0.992 46 L HN 0.454 nan 8.230 nan 0.000 0.447 47 G N 0.202 109.004 108.800 0.003 0.000 2.137 47 G HA2 -0.226 3.741 3.960 0.011 0.000 0.237 47 G HA3 -0.226 3.741 3.960 0.011 0.000 0.237 47 G C -0.027 174.864 174.900 -0.015 0.000 1.002 47 G CA -0.006 45.091 45.100 -0.006 0.000 0.702 47 G HN 0.128 nan 8.290 nan 0.000 0.515 48 V N 0.633 120.536 119.914 -0.019 0.000 2.483 48 V HA 0.413 4.540 4.120 0.011 0.000 0.295 48 V C 0.819 176.892 176.094 -0.034 0.000 1.035 48 V CA -1.067 61.218 62.300 -0.025 0.000 0.896 48 V CB 1.793 33.603 31.823 -0.021 0.000 0.986 48 V HN 0.306 nan 8.190 nan 0.000 0.447 49 K N 2.449 122.830 120.400 -0.031 0.000 2.447 49 K HA 0.274 4.601 4.320 0.011 0.000 0.281 49 K C 0.039 176.614 176.600 -0.041 0.000 1.031 49 K CA 0.312 56.578 56.287 -0.035 0.000 1.019 49 K CB 0.667 33.151 32.500 -0.027 0.000 0.918 49 K HN 0.659 nan 8.250 nan 0.000 0.476 50 S N 1.805 117.472 115.700 -0.055 0.000 2.526 50 S HA 0.454 4.931 4.470 0.011 0.000 0.293 50 S C -1.034 173.526 174.600 -0.065 0.000 1.092 50 S CA -0.626 57.534 58.200 -0.065 0.000 0.980 50 S CB 1.573 64.716 63.200 -0.094 0.000 1.048 50 S HN 0.452 nan 8.310 nan 0.000 0.483 51 S N 2.190 117.855 115.700 -0.058 0.000 2.542 51 S HA 0.781 5.258 4.470 0.011 0.000 0.293 51 S C -1.666 172.899 174.600 -0.058 0.000 1.089 51 S CA -0.564 57.603 58.200 -0.055 0.000 0.961 51 S CB 1.456 64.630 63.200 -0.043 0.000 1.062 51 S HN 0.711 nan 8.310 nan 0.000 0.483 52 L N 3.508 124.696 121.223 -0.058 0.000 2.381 52 L HA 0.666 5.012 4.340 0.011 0.000 0.274 52 L C -1.580 175.260 176.870 -0.051 0.000 0.988 52 L CA -0.270 54.538 54.840 -0.053 0.000 0.824 52 L CB 1.146 43.172 42.059 -0.055 0.000 1.263 52 L HN 0.634 nan 8.230 nan 0.000 0.410 53 I N 4.458 124.997 120.570 -0.053 0.000 2.312 53 I HA 0.629 4.806 4.170 0.011 0.000 0.290 53 I C 0.259 176.350 176.117 -0.043 0.000 1.008 53 I CA 0.203 61.463 61.300 -0.066 0.000 1.226 53 I CB 1.401 39.340 38.000 -0.103 0.000 1.371 53 I HN 0.721 nan 8.210 nan 0.000 0.468 54 S N 5.404 121.085 115.700 -0.031 0.000 2.724 54 S HA 0.576 5.052 4.470 0.011 0.000 0.278 54 S C -1.621 172.988 174.600 0.015 0.000 1.190 54 S CA -0.772 57.427 58.200 -0.003 0.000 0.860 54 S CB 1.655 64.851 63.200 -0.007 0.000 1.206 54 S HN 0.546 nan 8.310 nan 0.000 0.507 55 K N 1.481 121.914 120.400 0.055 0.000 2.535 55 K HA 0.663 4.990 4.320 0.011 0.000 0.250 55 K C -1.048 175.605 176.600 0.089 0.000 0.948 55 K CA -0.643 55.678 56.287 0.057 0.000 0.796 55 K CB 1.654 34.185 32.500 0.051 0.000 1.216 55 K HN 0.577 nan 8.250 nan 0.000 0.432 56 V N -0.009 119.948 119.914 0.073 0.000 3.166 56 V HA 0.836 4.962 4.120 0.011 0.000 0.317 56 V C 0.232 176.370 176.094 0.073 0.000 1.136 56 V CA -0.739 61.618 62.300 0.095 0.000 1.035 56 V CB 1.475 33.359 31.823 0.103 0.000 1.110 56 V HN 0.752 nan 8.190 nan 0.000 0.450 57 G N 0.211 109.068 108.800 0.094 0.000 2.476 57 G HA2 0.271 4.238 3.960 0.011 0.000 0.269 57 G HA3 0.271 4.238 3.960 0.011 0.000 0.269 57 G C -0.098 174.843 174.900 0.069 0.000 1.195 57 G CA -0.508 44.635 45.100 0.071 0.000 0.843 57 G HN 0.968 nan 8.290 nan 0.000 0.545 58 N N 0.891 119.615 118.700 0.040 0.000 2.744 58 N HA 0.183 4.930 4.740 0.011 0.000 0.290 58 N C -0.804 174.740 175.510 0.056 0.000 1.206 58 N CA -0.272 52.803 53.050 0.041 0.000 1.119 58 N CB -0.230 38.268 38.487 0.019 0.000 1.449 58 N HN 0.609 nan 8.380 nan 0.000 0.514 59 D N -0.348 120.094 120.400 0.069 0.000 2.639 59 D HA 0.329 4.976 4.640 0.011 0.000 0.271 59 D C -2.422 173.909 176.300 0.051 0.000 1.254 59 D CA -1.437 52.588 54.000 0.042 0.000 0.810 59 D CB 0.546 41.372 40.800 0.043 0.000 1.351 59 D HN -0.110 nan 8.370 nan 0.000 0.427 60 P HA -0.070 nan 4.420 nan 0.000 0.219 60 P C 0.907 178.372 177.300 0.274 0.000 1.146 60 P CA 0.951 64.091 63.100 0.066 0.000 0.808 60 P CB -0.010 31.664 31.700 -0.043 0.000 0.779 61 F N -0.365 119.604 119.950 0.032 0.000 2.206 61 F HA 0.079 4.608 4.527 0.004 0.000 0.298 61 F C 2.512 178.385 175.800 0.122 0.000 1.090 61 F CA 1.041 59.073 58.000 0.053 0.000 1.323 61 F CB -1.839 37.154 39.000 -0.012 0.000 1.028 61 F HN -0.051 nan 8.300 nan 0.000 0.492 62 G N -0.108 108.861 108.800 0.282 0.000 2.421 62 G HA2 -0.233 3.734 3.960 0.011 0.000 0.216 62 G HA3 -0.233 3.734 3.960 0.011 0.000 0.216 62 G C 1.599 176.593 174.900 0.156 0.000 1.171 62 G CA 0.728 45.938 45.100 0.183 0.000 0.775 62 G HN 0.342 nan 8.290 nan 0.000 0.543 63 E N -0.609 119.686 120.200 0.158 0.000 2.058 63 E HA -0.188 4.168 4.350 0.011 0.000 0.194 63 E C 2.074 178.762 176.600 0.147 0.000 0.997 63 E CA 1.186 57.663 56.400 0.128 0.000 0.801 63 E CB -0.334 29.437 29.700 0.118 0.000 0.746 63 E HN 0.568 nan 8.360 nan 0.000 0.450 64 Y N 1.592 121.939 120.300 0.079 0.000 2.097 64 Y HA -0.264 4.296 4.550 0.018 0.000 0.282 64 Y C 1.946 177.861 175.900 0.024 0.000 1.152 64 Y CA 1.607 59.732 58.100 0.042 0.000 1.136 64 Y CB -0.321 38.154 38.460 0.025 0.000 0.975 64 Y HN -0.056 nan 8.280 nan 0.000 0.498 65 L N -0.288 120.936 121.223 0.002 0.000 2.012 65 L HA -0.262 4.085 4.340 0.011 0.000 0.210 65 L C 2.513 179.358 176.870 -0.042 0.000 1.073 65 L CA 1.794 56.586 54.840 -0.080 0.000 0.748 65 L CB -0.658 41.440 42.059 0.064 0.000 0.891 65 L HN 0.300 nan 8.230 nan 0.000 0.431 66 I N -0.341 120.233 120.570 0.007 0.000 2.208 66 I HA -0.298 3.879 4.170 0.011 0.000 0.245 66 I C 2.484 178.594 176.117 -0.012 0.000 1.097 66 I CA 1.394 62.700 61.300 0.011 0.000 1.363 66 I CB -0.296 37.719 38.000 0.026 0.000 1.051 66 I HN 0.284 nan 8.210 nan 0.000 0.413 67 E N 0.338 120.515 120.200 -0.039 0.000 2.077 67 E HA -0.222 4.134 4.350 0.011 0.000 0.193 67 E C 2.129 178.691 176.600 -0.064 0.000 0.989 67 E CA 1.011 57.383 56.400 -0.046 0.000 0.800 67 E CB -0.013 29.665 29.700 -0.037 0.000 0.746 67 E HN 0.383 nan 8.360 nan 0.000 0.452 68 E N 0.605 120.711 120.200 -0.156 0.000 2.106 68 E HA -0.131 4.226 4.350 0.011 0.000 0.192 68 E C 2.223 178.959 176.600 0.226 0.000 0.984 68 E CA 0.656 57.022 56.400 -0.057 0.000 0.806 68 E CB -0.156 29.321 29.700 -0.372 0.000 0.750 68 E HN 0.290 nan 8.360 nan 0.000 0.458 69 L N 0.415 121.745 121.223 0.178 0.000 2.027 69 L HA -0.134 4.213 4.340 0.011 0.000 0.206 69 L C 2.633 179.489 176.870 -0.023 0.000 1.074 69 L CA 1.176 56.045 54.840 0.050 0.000 0.745 69 L CB -0.436 41.639 42.059 0.027 0.000 0.898 69 L HN 0.075 nan 8.230 nan 0.000 0.433 70 S N -0.103 115.594 115.700 -0.005 0.000 2.370 70 S HA -0.227 4.249 4.470 0.011 0.000 0.226 70 S C 2.001 176.595 174.600 -0.009 0.000 1.033 70 S CA 1.493 59.685 58.200 -0.013 0.000 1.011 70 S CB -0.076 63.120 63.200 -0.006 0.000 0.852 70 S HN 0.309 nan 8.310 nan 0.000 0.457 71 K N 0.398 120.804 120.400 0.009 0.000 2.147 71 K HA -0.022 4.304 4.320 0.011 0.000 0.205 71 K C 1.653 178.258 176.600 0.008 0.000 1.049 71 K CA 1.192 57.490 56.287 0.019 0.000 0.936 71 K CB -0.049 32.476 32.500 0.041 0.000 0.722 71 K HN 0.347 nan 8.250 nan 0.000 0.446 72 E N 0.639 120.830 120.200 -0.015 0.000 2.489 72 E HA -0.009 4.348 4.350 0.011 0.000 0.193 72 E C -0.241 176.302 176.600 -0.095 0.000 1.057 72 E CA 0.081 56.434 56.400 -0.078 0.000 0.866 72 E CB 0.027 29.598 29.700 -0.216 0.000 0.916 72 E HN 0.247 nan 8.360 nan 0.000 0.500 73 N N -0.090 118.571 118.700 -0.064 0.000 2.776 73 N HA -0.151 4.595 4.740 0.011 0.000 0.250 73 N C -0.390 175.074 175.510 -0.076 0.000 1.112 73 N CA 0.515 53.531 53.050 -0.057 0.000 0.733 73 N CB -1.760 36.699 38.487 -0.045 0.000 1.097 73 N HN -0.010 nan 8.380 nan 0.000 0.558 74 V N 1.139 120.992 119.914 -0.102 0.000 2.530 74 V HA 0.084 4.211 4.120 0.011 0.000 0.282 74 V C 0.856 176.908 176.094 -0.070 0.000 1.048 74 V CA -0.549 61.686 62.300 -0.109 0.000 0.997 74 V CB 1.505 33.231 31.823 -0.162 0.000 0.987 74 V HN 0.132 nan 8.190 nan 0.000 0.477 75 D N 3.662 124.026 120.400 -0.059 0.000 2.401 75 D HA 0.054 4.701 4.640 0.011 0.000 0.254 75 D C 1.100 177.375 176.300 -0.042 0.000 1.192 75 D CA 0.432 54.406 54.000 -0.043 0.000 0.885 75 D CB 1.278 42.056 40.800 -0.038 0.000 1.147 75 D HN 0.744 nan 8.370 nan 0.000 0.478 76 T N 0.658 115.193 114.554 -0.031 0.000 3.092 76 T HA 0.165 4.522 4.350 0.011 0.000 0.258 76 T C 1.522 176.209 174.700 -0.021 0.000 1.031 76 T CA -0.346 61.739 62.100 -0.024 0.000 0.925 76 T CB -0.007 68.853 68.868 -0.014 0.000 1.036 76 T HN 0.320 nan 8.240 nan 0.000 0.544 77 R N 1.080 121.566 120.500 -0.023 0.000 2.152 77 R HA 0.052 4.399 4.340 0.011 0.000 0.232 77 R C 2.493 178.773 176.300 -0.033 0.000 1.117 77 R CA 1.291 57.378 56.100 -0.022 0.000 0.981 77 R CB -0.500 29.789 30.300 -0.018 0.000 0.870 77 R HN 0.498 nan 8.270 nan 0.000 0.451 78 G N 0.622 109.394 108.800 -0.045 0.000 2.920 78 G HA2 0.045 4.012 3.960 0.011 0.000 0.208 78 G HA3 0.045 4.012 3.960 0.011 0.000 0.208 78 G C 0.417 175.285 174.900 -0.054 0.000 1.159 78 G CA -0.181 44.879 45.100 -0.067 0.000 0.784 78 G HN 0.096 nan 8.290 nan 0.000 0.535 79 I N 1.475 122.026 120.570 -0.031 0.000 2.312 79 I HA 0.229 4.405 4.170 0.011 0.000 0.291 79 I C -0.240 175.873 176.117 -0.007 0.000 1.031 79 I CA -0.512 60.780 61.300 -0.014 0.000 1.293 79 I CB 1.775 39.775 38.000 0.001 0.000 1.403 79 I HN -0.273 nan 8.210 nan 0.000 0.484 80 V N 6.925 126.836 119.914 -0.005 0.000 2.713 80 V HA 0.317 4.444 4.120 0.011 0.000 0.307 80 V C 0.199 176.301 176.094 0.014 0.000 1.052 80 V CA -0.877 61.422 62.300 -0.001 0.000 0.967 80 V CB 1.862 33.679 31.823 -0.011 0.000 1.019 80 V HN 0.608 nan 8.190 nan 0.000 0.459 81 K N 2.455 122.863 120.400 0.014 0.000 2.211 81 K HA 0.309 4.636 4.320 0.011 0.000 0.275 81 K C -0.727 175.878 176.600 0.009 0.000 1.024 81 K CA -0.582 55.716 56.287 0.019 0.000 0.887 81 K CB 1.031 33.544 32.500 0.022 0.000 1.084 81 K HN 0.586 nan 8.250 nan 0.000 0.463 82 D N 2.874 123.277 120.400 0.005 0.000 2.295 82 D HA 0.012 4.659 4.640 0.011 0.000 0.248 82 D C 0.415 176.694 176.300 -0.035 0.000 1.154 82 D CA 0.057 54.049 54.000 -0.014 0.000 0.857 82 D CB 1.146 41.934 40.800 -0.020 0.000 1.117 82 D HN 0.409 nan 8.370 nan 0.000 0.468 83 E N 2.645 122.824 120.200 -0.035 0.000 2.435 83 E HA -0.079 4.278 4.350 0.011 0.000 0.195 83 E C 1.146 177.697 176.600 -0.083 0.000 1.029 83 E CA 0.633 57.006 56.400 -0.045 0.000 0.865 83 E CB 0.294 29.980 29.700 -0.025 0.000 0.833 83 E HN 0.651 nan 8.360 nan 0.000 0.510 84 K N -0.493 119.849 120.400 -0.097 0.000 2.399 84 K HA 0.193 4.519 4.320 0.011 0.000 0.196 84 K C 0.637 177.115 176.600 -0.203 0.000 1.103 84 K CA 0.002 56.217 56.287 -0.121 0.000 0.986 84 K CB 0.775 33.235 32.500 -0.066 0.000 0.952 84 K HN -0.228 nan 8.250 nan 0.000 0.541 85 K N 1.657 121.936 120.400 -0.201 0.000 2.318 85 K HA 0.350 4.676 4.320 0.011 0.000 0.249 85 K C -1.052 175.395 176.600 -0.255 0.000 0.942 85 K CA -0.631 55.528 56.287 -0.213 0.000 0.808 85 K CB 1.670 34.121 32.500 -0.081 0.000 1.189 85 K HN 0.094 nan 8.250 nan 0.000 0.428 86 H N -0.189 118.889 119.070 0.013 0.000 2.505 86 H HA 0.198 4.763 4.556 0.015 0.000 0.355 86 H C -0.005 175.348 175.328 0.041 0.000 1.179 86 H CA -0.029 56.030 56.048 0.017 0.000 1.343 86 H CB 0.747 30.511 29.762 0.003 0.000 1.501 86 H HN 0.349 nan 8.280 nan 0.000 0.569 87 T N 1.580 116.266 114.554 0.220 0.000 2.933 87 T HA 0.060 4.417 4.350 0.011 0.000 0.306 87 T C 1.030 175.847 174.700 0.194 0.000 1.045 87 T CA 0.220 62.441 62.100 0.200 0.000 1.143 87 T CB 0.138 69.158 68.868 0.254 0.000 1.003 87 T HN 0.765 nan 8.240 nan 0.000 0.540 88 G N 2.468 111.397 108.800 0.214 0.000 2.321 88 G HA2 0.403 4.370 3.960 0.011 0.000 0.237 88 G HA3 0.403 4.370 3.960 0.011 0.000 0.237 88 G C -0.063 174.944 174.900 0.180 0.000 1.282 88 G CA -0.404 44.862 45.100 0.278 0.000 0.886 88 G HN 0.891 nan 8.290 nan 0.000 0.528 89 I N -0.478 120.174 120.570 0.136 0.000 2.769 89 I HA 0.794 4.971 4.170 0.011 0.000 0.298 89 I C -0.984 175.140 176.117 0.012 0.000 1.128 89 I CA -1.428 59.836 61.300 -0.061 0.000 1.031 89 I CB 2.496 40.352 38.000 -0.240 0.000 1.235 89 I HN 0.450 nan 8.210 nan 0.000 0.423 90 V N 5.618 125.441 119.914 -0.153 0.000 2.733 90 V HA 0.569 4.696 4.120 0.011 0.000 0.306 90 V C -1.578 174.378 176.094 -0.229 0.000 1.084 90 V CA -0.385 61.919 62.300 0.007 0.000 0.905 90 V CB 2.068 33.955 31.823 0.106 0.000 1.010 90 V HN 0.638 nan 8.190 nan 0.000 0.424 91 F N 5.630 125.654 119.950 0.123 0.000 2.405 91 F HA 0.662 5.193 4.527 0.008 0.000 0.355 91 F C 0.239 176.173 175.800 0.222 0.000 1.121 91 F CA -0.507 57.524 58.000 0.053 0.000 1.112 91 F CB 1.787 40.735 39.000 -0.085 0.000 1.126 91 F HN 0.272 nan 8.300 nan 0.000 0.481 92 V N 3.195 123.338 119.914 0.382 0.000 2.448 92 V HA 0.395 4.521 4.120 0.011 0.000 0.295 92 V C -0.647 175.630 176.094 0.305 0.000 1.025 92 V CA -0.802 61.684 62.300 0.311 0.000 0.859 92 V CB 1.659 33.589 31.823 0.179 0.000 0.988 92 V HN 0.587 nan 8.190 nan 0.000 0.431 93 Q N 3.763 123.714 119.800 0.251 0.000 2.425 93 Q HA 0.505 4.852 4.340 0.011 0.000 0.254 93 Q C -0.136 175.938 176.000 0.123 0.000 1.032 93 Q CA -0.034 55.869 55.803 0.166 0.000 0.798 93 Q CB 1.361 30.182 28.738 0.140 0.000 1.210 93 Q HN 0.730 nan 8.270 nan 0.000 0.491 94 L N 1.931 123.207 121.223 0.088 0.000 2.446 94 L HA 0.193 4.540 4.340 0.011 0.000 0.219 94 L C 0.418 177.311 176.870 0.039 0.000 1.116 94 L CA 0.423 55.298 54.840 0.059 0.000 0.844 94 L CB 0.101 42.180 42.059 0.035 0.000 0.970 94 L HN 0.398 nan 8.230 nan 0.000 0.457 95 K N 0.135 120.555 120.400 0.033 0.000 2.098 95 K HA 0.573 4.900 4.320 0.011 0.000 0.257 95 K C 0.276 176.889 176.600 0.020 0.000 0.999 95 K CA 0.180 56.478 56.287 0.018 0.000 0.924 95 K CB 1.160 33.664 32.500 0.007 0.000 1.028 95 K HN 0.050 nan 8.250 nan 0.000 0.466 96 G N -0.171 108.636 108.800 0.012 0.000 2.603 96 G HA2 -0.075 3.891 3.960 0.011 0.000 0.686 96 G HA3 -0.075 3.891 3.960 0.011 0.000 0.686 96 G C 0.372 175.279 174.900 0.012 0.000 1.286 96 G CA -0.386 44.720 45.100 0.011 0.000 0.871 96 G HN 0.569 nan 8.290 nan 0.000 0.568 97 A N -0.594 122.232 122.820 0.010 0.000 2.015 97 A HA 0.422 4.749 4.320 0.011 0.000 0.219 97 A C 1.572 179.164 177.584 0.014 0.000 1.163 97 A CA 2.349 54.392 52.037 0.009 0.000 0.646 97 A CB -0.119 18.885 19.000 0.006 0.000 0.806 97 A HN 1.807 nan 8.150 nan 0.000 0.448 98 S N 1.402 117.113 115.700 0.019 0.000 2.158 98 S HA 0.386 4.863 4.470 0.011 0.000 0.160 98 S C -2.828 171.796 174.600 0.041 0.000 1.693 98 S CA -1.148 57.068 58.200 0.025 0.000 1.251 98 S CB 0.892 64.103 63.200 0.017 0.000 1.153 98 S HN 0.363 nan 8.310 nan 0.000 0.439 99 P HA 0.242 nan 4.420 nan 0.000 0.267 99 P C -0.247 177.126 177.300 0.120 0.000 1.200 99 P CA 0.066 63.216 63.100 0.084 0.000 0.772 99 P CB 0.758 32.507 31.700 0.083 0.000 0.855 100 S N 1.156 116.946 115.700 0.149 0.000 2.661 100 S HA 0.891 5.368 4.470 0.011 0.000 0.285 100 S C -0.775 173.993 174.600 0.279 0.000 1.138 100 S CA -0.785 57.499 58.200 0.140 0.000 0.855 100 S CB 1.635 64.859 63.200 0.041 0.000 1.136 100 S HN 0.506 nan 8.310 nan 0.000 0.484 101 F N -1.051 118.963 119.950 0.108 0.000 2.645 101 F HA 0.860 5.393 4.527 0.009 0.000 0.310 101 F C -1.861 174.033 175.800 0.157 0.000 1.102 101 F CA -1.353 56.734 58.000 0.145 0.000 0.952 101 F CB 1.372 40.446 39.000 0.122 0.000 1.326 101 F HN 0.633 nan 8.300 nan 0.000 0.456 102 L N 3.847 125.301 121.223 0.386 0.000 2.427 102 L HA 0.602 4.949 4.340 0.011 0.000 0.264 102 L C -1.831 175.349 176.870 0.517 0.000 0.989 102 L CA -0.675 54.340 54.840 0.292 0.000 0.865 102 L CB 1.400 43.618 42.059 0.265 0.000 1.209 102 L HN 0.885 nan 8.230 nan 0.000 0.430 103 L N 4.506 126.013 121.223 0.473 0.000 2.282 103 L HA 0.530 4.876 4.340 0.011 0.000 0.288 103 L C -1.212 175.855 176.870 0.329 0.000 1.033 103 L CA -0.468 54.667 54.840 0.491 0.000 0.807 103 L CB 0.928 43.310 42.059 0.538 0.000 1.209 103 L HN 0.539 nan 8.230 nan 0.000 0.423 104 Y N 3.979 124.429 120.300 0.251 0.000 2.452 104 Y HA 0.131 4.689 4.550 0.012 0.000 0.348 104 Y C 1.011 177.021 175.900 0.184 0.000 0.985 104 Y CA -0.563 57.651 58.100 0.190 0.000 1.214 104 Y CB 0.713 39.279 38.460 0.178 0.000 1.136 104 Y HN 0.711 nan 8.280 nan 0.000 0.523 105 D N -0.074 120.428 120.400 0.170 0.000 2.305 105 D HA -0.097 4.550 4.640 0.011 0.000 0.206 105 D C 0.136 176.510 176.300 0.124 0.000 0.974 105 D CA 0.441 54.545 54.000 0.173 0.000 0.871 105 D CB 0.065 40.815 40.800 -0.082 0.000 0.947 105 D HN 0.344 nan 8.370 nan 0.000 0.516 106 D N 1.123 121.576 120.400 0.089 0.000 2.631 106 D HA 0.208 4.854 4.640 0.011 0.000 0.227 106 D C -0.218 176.128 176.300 0.076 0.000 1.146 106 D CA -0.287 53.748 54.000 0.059 0.000 1.009 106 D CB 0.191 41.018 40.800 0.044 0.000 1.057 106 D HN 0.088 nan 8.370 nan 0.000 0.509 107 V N -1.325 118.602 119.914 0.022 0.000 3.181 107 V HA 0.752 4.879 4.120 0.011 0.000 0.308 107 V C 1.244 177.247 176.094 -0.152 0.000 1.214 107 V CA -0.487 61.780 62.300 -0.055 0.000 1.053 107 V CB 1.060 32.820 31.823 -0.104 0.000 1.069 107 V HN 0.017 nan 8.190 nan 0.000 0.441 108 A N 0.570 123.328 122.820 -0.104 0.000 1.902 108 A HA -0.082 4.245 4.320 0.011 0.000 0.217 108 A C 1.797 179.355 177.584 -0.043 0.000 1.181 108 A CA 2.263 54.273 52.037 -0.044 0.000 0.623 108 A CB -1.059 17.953 19.000 0.021 0.000 0.818 108 A HN 1.670 nan 8.150 nan 0.000 0.443 109 Y N -3.293 116.978 120.300 -0.049 0.000 2.421 109 Y HA 0.067 4.623 4.550 0.010 0.000 0.292 109 Y C 1.408 177.233 175.900 -0.125 0.000 1.136 109 Y CA 0.447 58.470 58.100 -0.129 0.000 1.255 109 Y CB -0.767 37.557 38.460 -0.226 0.000 0.991 109 Y HN 0.145 nan 8.280 nan 0.000 0.552 110 F N 0.740 120.549 119.950 -0.235 0.000 2.797 110 F HA 0.171 4.704 4.527 0.010 0.000 0.302 110 F C 0.804 176.574 175.800 -0.050 0.000 1.130 110 F CA -0.664 57.272 58.000 -0.105 0.000 1.387 110 F CB -0.566 38.299 39.000 -0.225 0.000 1.107 110 F HN 0.152 nan 8.300 nan 0.000 0.577 114 L N 0.830 122.112 121.223 0.098 0.000 2.201 114 L HA 0.025 4.372 4.340 0.011 0.000 0.212 114 L C 2.431 179.412 176.870 0.185 0.000 1.105 114 L CA 1.392 56.338 54.840 0.176 0.000 0.775 114 L CB -0.722 41.491 42.059 0.256 0.000 0.913 114 L HN 0.690 nan 8.230 nan 0.000 0.440 115 N N -0.335 118.440 118.700 0.124 0.000 2.443 115 N HA -0.169 4.578 4.740 0.011 0.000 0.184 115 N C 0.842 176.380 175.510 0.047 0.000 1.037 115 N CA 0.795 53.908 53.050 0.106 0.000 0.896 115 N CB 0.046 38.577 38.487 0.072 0.000 0.959 115 N HN 0.322 nan 8.380 nan 0.000 0.442 116 D N 0.171 120.570 120.400 -0.002 0.000 2.354 116 D HA 0.046 4.692 4.640 0.011 0.000 0.209 116 D C 0.182 176.390 176.300 -0.153 0.000 1.015 116 D CA 0.297 54.266 54.000 -0.051 0.000 0.867 116 D CB 0.454 41.235 40.800 -0.032 0.000 0.933 116 D HN 0.170 nan 8.370 nan 0.000 0.520 117 I N 2.076 122.475 120.570 -0.285 0.000 2.396 117 I HA 0.025 4.202 4.170 0.011 0.000 0.289 117 I C 0.766 176.431 176.117 -0.753 0.000 1.056 117 I CA -0.441 60.476 61.300 -0.638 0.000 1.365 117 I CB 0.131 37.450 38.000 -1.134 0.000 1.407 117 I HN -0.185 nan 8.210 nan 0.000 0.509 118 N N 6.247 124.653 118.700 -0.490 0.000 2.399 118 N HA -0.004 4.742 4.740 0.011 0.000 0.259 118 N C 0.524 175.834 175.510 -0.334 0.000 1.160 118 N CA -0.045 52.821 53.050 -0.306 0.000 0.946 118 N CB 0.430 38.827 38.487 -0.150 0.000 1.156 118 N HN 0.471 nan 8.380 nan 0.000 0.489 119 W N 2.228 123.527 121.300 -0.002 0.000 2.518 119 W HA 0.005 4.673 4.660 0.012 0.000 0.273 119 W C 1.609 178.125 176.519 -0.005 0.000 1.247 119 W CA -0.211 57.131 57.345 -0.005 0.000 1.288 119 W CB 0.252 29.709 29.460 -0.005 0.000 1.107 119 W HN 0.442 nan 8.180 nan 0.000 0.586 120 D N 0.760 121.258 120.400 0.164 0.000 2.104 120 D HA -0.203 4.443 4.640 0.011 0.000 0.194 120 D C 2.025 178.358 176.300 0.055 0.000 0.994 120 D CA 1.595 55.651 54.000 0.094 0.000 0.830 120 D CB -0.682 40.154 40.800 0.060 0.000 0.959 120 D HN 0.162 nan 8.370 nan 0.000 0.452 121 I N 0.869 121.448 120.570 0.014 0.000 2.142 121 I HA -0.238 3.939 4.170 0.011 0.000 0.240 121 I C 2.629 178.746 176.117 -0.000 0.000 1.078 121 I CA 0.938 62.231 61.300 -0.011 0.000 1.343 121 I CB -0.400 37.571 38.000 -0.048 0.000 1.046 121 I HN -0.032 nan 8.210 nan 0.000 0.405 122 V N -1.136 118.778 119.914 -0.001 0.000 2.407 122 V HA -0.247 3.880 4.120 0.011 0.000 0.248 122 V C 1.973 178.112 176.094 0.075 0.000 1.055 122 V CA 1.846 64.164 62.300 0.030 0.000 1.049 122 V CB -0.922 30.929 31.823 0.046 0.000 0.662 122 V HN 0.454 nan 8.190 nan 0.000 0.455 123 E N 0.058 120.320 120.200 0.103 0.000 2.216 123 E HA -0.118 4.239 4.350 0.011 0.000 0.192 123 E C 2.207 178.837 176.600 0.051 0.000 0.988 123 E CA 0.953 57.406 56.400 0.088 0.000 0.834 123 E CB -0.061 29.701 29.700 0.104 0.000 0.772 123 E HN 0.776 nan 8.360 nan 0.000 0.479 124 E N 0.846 121.070 120.200 0.040 0.000 2.285 124 E HA 0.000 4.357 4.350 0.011 0.000 0.194 124 E C 0.119 176.729 176.600 0.016 0.000 0.997 124 E CA -0.088 56.326 56.400 0.023 0.000 0.845 124 E CB 0.225 29.935 29.700 0.016 0.000 0.782 124 E HN 0.083 nan 8.360 nan 0.000 0.491 125 A N 1.236 124.067 122.820 0.018 0.000 2.450 125 A HA 0.092 4.419 4.320 0.011 0.000 0.255 125 A C 0.800 178.394 177.584 0.016 0.000 1.096 125 A CA -0.285 51.759 52.037 0.012 0.000 0.778 125 A CB 0.557 19.564 19.000 0.011 0.000 1.031 125 A HN 0.021 nan 8.150 nan 0.000 0.494 126 K N 1.473 121.879 120.400 0.011 0.000 2.211 126 K HA 0.223 4.549 4.320 0.011 0.000 0.201 126 K C 0.035 176.645 176.600 0.017 0.000 1.052 126 K CA 1.061 57.355 56.287 0.011 0.000 0.973 126 K CB 0.046 32.548 32.500 0.004 0.000 0.766 126 K HN 0.745 nan 8.250 nan 0.000 0.466 127 I N 1.242 121.823 120.570 0.018 0.000 2.533 127 I HA 0.195 4.371 4.170 0.011 0.000 0.290 127 I C -0.883 175.256 176.117 0.037 0.000 1.056 127 I CA -1.010 60.308 61.300 0.029 0.000 1.057 127 I CB 2.574 40.587 38.000 0.022 0.000 1.240 127 I HN -0.384 nan 8.210 nan 0.000 0.423 128 V N 4.721 124.672 119.914 0.061 0.000 2.417 128 V HA 0.368 4.495 4.120 0.011 0.000 0.291 128 V C -0.385 175.802 176.094 0.155 0.000 1.024 128 V CA -0.636 61.710 62.300 0.076 0.000 0.861 128 V CB 1.813 33.665 31.823 0.048 0.000 0.985 128 V HN 0.744 nan 8.190 nan 0.000 0.436 129 N N 4.546 123.339 118.700 0.155 0.000 2.372 129 N HA 0.715 5.462 4.740 0.011 0.000 0.291 129 N C -0.946 174.755 175.510 0.318 0.000 1.024 129 N CA -0.534 52.637 53.050 0.202 0.000 0.873 129 N CB 1.333 39.867 38.487 0.079 0.000 1.206 129 N HN 0.583 nan 8.380 nan 0.000 0.486 130 F N 0.264 120.284 119.950 0.116 0.000 2.664 130 F HA 0.931 5.465 4.527 0.011 0.000 0.317 130 F C -0.128 175.783 175.800 0.186 0.000 1.108 130 F CA -1.000 57.092 58.000 0.154 0.000 0.957 130 F CB 1.174 40.290 39.000 0.193 0.000 1.365 130 F HN 0.465 nan 8.300 nan 0.000 0.475 131 G N -0.191 108.596 108.800 -0.022 0.000 2.733 131 G HA2 0.410 4.377 3.960 0.011 0.000 0.288 131 G HA3 0.410 4.377 3.960 0.011 0.000 0.288 131 G C -0.180 174.735 174.900 0.025 0.000 1.373 131 G CA -0.426 44.480 45.100 -0.324 0.000 0.895 131 G HN 1.121 nan 8.290 nan 0.000 0.479 132 S N -1.003 114.659 115.700 -0.064 0.000 2.453 132 S HA -0.079 4.398 4.470 0.011 0.000 0.231 132 S C 2.159 177.023 174.600 0.441 0.000 1.005 132 S CA 1.370 59.783 58.200 0.356 0.000 0.949 132 S CB -0.077 63.316 63.200 0.321 0.000 0.774 132 S HN 0.341 nan 8.310 nan 0.000 0.510 133 V N 1.670 121.737 119.914 0.255 0.000 2.332 133 V HA -0.117 4.010 4.120 0.011 0.000 0.248 133 V C 2.382 178.702 176.094 0.377 0.000 1.055 133 V CA 1.792 64.251 62.300 0.264 0.000 1.038 133 V CB -0.731 31.144 31.823 0.086 0.000 0.651 133 V HN 0.547 nan 8.190 nan 0.000 0.450 134 I N -0.437 120.316 120.570 0.305 0.000 2.567 134 I HA -0.159 4.018 4.170 0.011 0.000 0.257 134 I C 1.804 178.229 176.117 0.513 0.000 1.184 134 I CA 1.585 63.098 61.300 0.356 0.000 1.451 134 I CB -0.179 37.961 38.000 0.233 0.000 1.089 134 I HN 0.214 nan 8.210 nan 0.000 0.441 135 L N -0.257 121.260 121.223 0.491 0.000 2.558 135 L HA 0.135 4.482 4.340 0.011 0.000 0.225 135 L C 2.452 179.463 176.870 0.236 0.000 1.128 135 L CA 0.594 55.716 54.840 0.470 0.000 0.868 135 L CB -0.812 41.624 42.059 0.629 0.000 1.006 135 L HN 0.196 nan 8.230 nan 0.000 0.454 136 A N 0.105 122.881 122.820 -0.075 0.000 2.024 136 A HA -0.059 4.268 4.320 0.011 0.000 0.220 136 A C 1.129 178.242 177.584 -0.785 0.000 1.164 136 A CA 1.205 52.626 52.037 -1.026 0.000 0.643 136 A CB -0.129 18.385 19.000 -0.809 0.000 0.806 136 A HN 0.246 nan 8.150 nan 0.000 0.451 137 R N -1.057 119.146 120.500 -0.495 0.000 2.771 137 R HA 0.389 4.736 4.340 0.011 0.000 0.274 137 R C -1.550 174.702 176.300 -0.080 0.000 0.987 137 R CA -0.636 55.201 56.100 -0.438 0.000 0.908 137 R CB 0.773 30.554 30.300 -0.865 0.000 1.213 137 R HN 0.329 nan 8.270 nan 0.000 0.468 138 N N 1.856 120.522 118.700 -0.056 0.000 2.515 138 N HA 0.272 5.019 4.740 0.011 0.000 0.279 138 N C -1.443 174.082 175.510 0.026 0.000 1.164 138 N CA -1.206 51.858 53.050 0.023 0.000 0.982 138 N CB 1.182 39.682 38.487 0.021 0.000 1.170 138 N HN 0.287 nan 8.380 nan 0.000 0.474 139 P HA 0.049 nan 4.420 nan 0.000 0.241 139 P C 0.441 177.802 177.300 0.103 0.000 1.191 139 P CA 0.626 63.768 63.100 0.070 0.000 0.771 139 P CB 0.410 32.145 31.700 0.058 0.000 0.929 140 S N 0.500 116.290 115.700 0.150 0.000 2.383 140 S HA -0.161 4.316 4.470 0.011 0.000 0.229 140 S C 2.082 176.793 174.600 0.186 0.000 1.030 140 S CA 1.169 59.480 58.200 0.185 0.000 1.002 140 S CB -0.576 62.795 63.200 0.285 0.000 0.829 140 S HN 0.201 nan 8.310 nan 0.000 0.467 141 R N 1.281 121.898 120.500 0.195 0.000 2.097 141 R HA -0.201 4.146 4.340 0.011 0.000 0.236 141 R C 2.293 178.681 176.300 0.145 0.000 1.135 141 R CA 2.069 58.288 56.100 0.200 0.000 0.934 141 R CB -0.383 30.032 30.300 0.192 0.000 0.846 141 R HN 0.442 nan 8.270 nan 0.000 0.431 142 E N -0.790 119.478 120.200 0.113 0.000 2.058 142 E HA -0.174 4.183 4.350 0.011 0.000 0.194 142 E C 1.706 178.352 176.600 0.077 0.000 0.997 142 E CA 2.328 58.779 56.400 0.086 0.000 0.801 142 E CB -0.173 29.571 29.700 0.073 0.000 0.746 142 E HN 0.361 nan 8.360 nan 0.000 0.450 143 T N 0.598 115.201 114.554 0.081 0.000 2.684 143 T HA -0.101 4.256 4.350 0.011 0.000 0.267 143 T C 0.978 175.704 174.700 0.045 0.000 1.036 143 T CA 1.067 63.210 62.100 0.071 0.000 1.148 143 T CB -0.199 68.707 68.868 0.063 0.000 0.863 143 T HN -0.023 nan 8.240 nan 0.000 0.436 147 V N 2.689 122.642 119.914 0.065 0.000 2.295 147 V HA -0.260 3.866 4.120 0.011 0.000 0.246 147 V C 2.142 178.228 176.094 -0.012 0.000 1.049 147 V CA 1.717 64.067 62.300 0.084 0.000 1.024 147 V CB -0.369 31.439 31.823 -0.026 0.000 0.648 147 V HN 0.258 nan 8.190 nan 0.000 0.447 148 I N -0.096 120.383 120.570 -0.152 0.000 2.202 148 I HA -0.188 3.989 4.170 0.011 0.000 0.242 148 I C 2.415 178.471 176.117 -0.102 0.000 1.091 148 I CA 1.594 62.760 61.300 -0.223 0.000 1.368 148 I CB -1.219 36.459 38.000 -0.537 0.000 1.058 148 I HN 0.346 nan 8.210 nan 0.000 0.410 149 K N 0.893 121.249 120.400 -0.074 0.000 2.032 149 K HA -0.246 4.080 4.320 0.011 0.000 0.209 149 K C 2.149 178.743 176.600 -0.009 0.000 1.048 149 K CA 1.763 58.031 56.287 -0.031 0.000 0.927 149 K CB -0.204 32.285 32.500 -0.018 0.000 0.712 149 K HN 0.230 nan 8.250 nan 0.000 0.441 150 K N 1.410 121.817 120.400 0.010 0.000 2.009 150 K HA -0.199 4.127 4.320 0.011 0.000 0.210 150 K C 1.977 178.591 176.600 0.025 0.000 1.049 150 K CA 2.100 58.401 56.287 0.022 0.000 0.929 150 K CB -0.235 32.301 32.500 0.060 0.000 0.714 150 K HN 0.206 nan 8.250 nan 0.000 0.440 151 I N -0.175 120.417 120.570 0.037 0.000 3.291 151 I HA 0.075 4.252 4.170 0.011 0.000 0.279 151 I C 0.347 176.475 176.117 0.019 0.000 1.294 151 I CA 0.062 61.383 61.300 0.036 0.000 1.428 151 I CB -0.504 37.526 38.000 0.049 0.000 1.070 151 I HN -0.091 nan 8.210 nan 0.000 0.478 152 K N 2.734 123.139 120.400 0.008 0.000 2.405 152 K HA 0.262 4.589 4.320 0.011 0.000 0.273 152 K C 1.226 177.833 176.600 0.012 0.000 1.116 152 K CA 1.198 57.491 56.287 0.009 0.000 1.155 152 K CB -0.640 31.861 32.500 0.002 0.000 0.858 152 K HN 0.609 nan 8.250 nan 0.000 0.477 153 G N 1.912 110.722 108.800 0.016 0.000 2.254 153 G HA2 -0.302 3.665 3.960 0.011 0.000 0.225 153 G HA3 -0.302 3.665 3.960 0.011 0.000 0.225 153 G C 0.964 175.872 174.900 0.014 0.000 1.003 153 G CA 0.481 45.589 45.100 0.014 0.000 0.622 153 G HN 0.643 nan 8.290 nan 0.000 0.507 154 S N -0.581 115.129 115.700 0.016 0.000 2.483 154 S HA 0.558 5.035 4.470 0.011 0.000 0.221 154 S C 0.890 175.502 174.600 0.021 0.000 1.030 154 S CA 1.504 59.715 58.200 0.017 0.000 0.925 154 S CB 0.100 63.312 63.200 0.020 0.000 0.795 154 S HN 0.755 nan 8.310 nan 0.000 0.511 155 S N 0.710 116.425 115.700 0.025 0.000 2.569 155 S HA 0.553 5.030 4.470 0.011 0.000 0.280 155 S C -0.993 173.627 174.600 0.034 0.000 1.111 155 S CA -0.736 57.481 58.200 0.028 0.000 0.887 155 S CB 1.600 64.819 63.200 0.032 0.000 1.095 155 S HN 0.357 nan 8.310 nan 0.000 0.476 156 L N 2.172 123.416 121.223 0.035 0.000 2.456 156 L HA 0.320 4.667 4.340 0.011 0.000 0.272 156 L C -0.622 176.290 176.870 0.069 0.000 1.189 156 L CA 0.190 55.057 54.840 0.046 0.000 0.846 156 L CB 0.072 42.154 42.059 0.038 0.000 1.111 156 L HN 0.516 nan 8.230 nan 0.000 0.475 157 I N 2.598 123.225 120.570 0.095 0.000 2.378 157 I HA 0.497 4.674 4.170 0.011 0.000 0.291 157 I C -0.025 176.213 176.117 0.201 0.000 0.992 157 I CA -0.207 61.190 61.300 0.161 0.000 1.154 157 I CB 1.810 39.912 38.000 0.169 0.000 1.315 157 I HN 0.612 nan 8.210 nan 0.000 0.448 158 A N 6.393 129.361 122.820 0.246 0.000 2.331 158 A HA 0.771 5.098 4.320 0.011 0.000 0.320 158 A C -1.392 176.336 177.584 0.241 0.000 1.138 158 A CA -0.355 51.797 52.037 0.192 0.000 0.790 158 A CB 0.998 20.056 19.000 0.098 0.000 1.206 158 A HN 0.546 nan 8.150 nan 0.000 0.470 159 F N 2.395 122.290 119.950 -0.092 0.000 2.539 159 F HA 0.448 4.982 4.527 0.012 0.000 0.328 159 F C -0.872 174.791 175.800 -0.228 0.000 1.148 159 F CA -1.023 56.753 58.000 -0.373 0.000 0.940 159 F CB 1.725 40.454 39.000 -0.451 0.000 1.194 159 F HN 0.547 nan 8.300 nan 0.000 0.438 160 D N 5.168 125.127 120.400 -0.735 0.000 2.317 160 D HA 0.212 4.859 4.640 0.011 0.000 0.234 160 D C 1.005 176.686 176.300 -1.031 0.000 1.112 160 D CA -0.027 53.606 54.000 -0.612 0.000 0.840 160 D CB 1.867 42.461 40.800 -0.343 0.000 1.078 160 D HN 0.406 nan 8.370 nan 0.000 0.486 161 V N 4.142 123.608 119.914 -0.746 0.000 2.332 161 V HA -0.283 3.844 4.120 0.011 0.000 0.248 161 V C 1.288 177.169 176.094 -0.354 0.000 1.055 161 V CA 1.519 63.477 62.300 -0.571 0.000 1.038 161 V CB -1.120 30.600 31.823 -0.172 0.000 0.651 161 V HN 0.857 nan 8.190 nan 0.000 0.450 162 N N 0.289 118.839 118.700 -0.249 0.000 2.700 162 N HA -0.226 4.520 4.740 0.011 0.000 0.265 162 N C -0.736 174.742 175.510 -0.054 0.000 0.975 162 N CA 0.260 53.221 53.050 -0.148 0.000 0.800 162 N CB -1.112 37.271 38.487 -0.173 0.000 0.908 162 N HN 0.351 nan 8.380 nan 0.000 0.551 163 L N 1.691 122.896 121.223 -0.030 0.000 2.319 163 L HA 0.380 4.727 4.340 0.011 0.000 0.280 163 L C 0.138 177.055 176.870 0.079 0.000 1.099 163 L CA 0.159 55.019 54.840 0.034 0.000 0.828 163 L CB 0.696 42.734 42.059 -0.034 0.000 1.150 163 L HN 0.157 nan 8.230 nan 0.000 0.442 164 R N 6.431 127.061 120.500 0.216 0.000 2.415 164 R HA 0.238 4.585 4.340 0.011 0.000 0.292 164 R C 0.821 177.349 176.300 0.381 0.000 1.295 164 R CA -0.408 55.860 56.100 0.280 0.000 1.137 164 R CB 0.733 31.205 30.300 0.286 0.000 1.135 164 R HN 0.790 nan 8.270 nan 0.000 0.560 165 L N 0.702 122.067 121.223 0.237 0.000 2.081 165 L HA -0.265 4.082 4.340 0.011 0.000 0.212 165 L C 1.292 178.323 176.870 0.268 0.000 1.080 165 L CA 1.414 56.392 54.840 0.230 0.000 0.754 165 L CB -0.102 41.986 42.059 0.049 0.000 0.893 165 L HN 0.391 nan 8.230 nan 0.000 0.433 166 D N 0.237 120.758 120.400 0.202 0.000 2.190 166 D HA -0.187 4.460 4.640 0.011 0.000 0.200 166 D C 2.152 178.523 176.300 0.119 0.000 0.992 166 D CA 1.257 55.324 54.000 0.113 0.000 0.854 166 D CB -0.135 40.666 40.800 0.001 0.000 0.936 166 D HN 0.375 nan 8.370 nan 0.000 0.462 167 L N -1.628 119.697 121.223 0.170 0.000 2.610 167 L HA -0.009 4.338 4.340 0.011 0.000 0.232 167 L C 0.965 177.617 176.870 -0.364 0.000 1.149 167 L CA 0.267 55.056 54.840 -0.084 0.000 0.872 167 L CB -0.164 41.833 42.059 -0.103 0.000 0.992 167 L HN 0.092 nan 8.230 nan 0.000 0.447 168 W N 0.083 121.421 121.300 0.064 0.000 2.684 168 W HA 0.189 4.857 4.660 0.012 0.000 0.381 168 W C 0.739 177.279 176.519 0.035 0.000 0.975 168 W CA -0.808 56.567 57.345 0.050 0.000 1.789 168 W CB 0.369 29.873 29.460 0.074 0.000 1.161 168 W HN -0.048 nan 8.180 nan 0.000 0.564 169 R N 0.429 121.028 120.500 0.165 0.000 2.538 169 R HA 0.389 4.736 4.340 0.011 0.000 0.282 169 R C 1.227 177.577 176.300 0.083 0.000 1.009 169 R CA 0.887 57.052 56.100 0.107 0.000 1.063 169 R CB 0.014 30.345 30.300 0.051 0.000 0.945 169 R HN 0.196 nan 8.270 nan 0.000 0.414 170 G N 2.110 110.961 108.800 0.084 0.000 2.184 170 G HA2 -0.368 3.599 3.960 0.011 0.000 0.264 170 G HA3 -0.368 3.599 3.960 0.011 0.000 0.264 170 G C 0.314 175.267 174.900 0.088 0.000 0.975 170 G CA 0.727 45.866 45.100 0.065 0.000 0.642 170 G HN 0.838 nan 8.290 nan 0.000 0.536 171 Q N -1.162 118.726 119.800 0.146 0.000 2.074 171 Q HA 0.472 4.819 4.340 0.011 0.000 0.265 171 Q C 0.828 176.978 176.000 0.249 0.000 0.855 171 Q CA 0.151 56.068 55.803 0.191 0.000 1.083 171 Q CB 0.131 28.997 28.738 0.213 0.000 1.260 171 Q HN 0.387 nan 8.270 nan 0.000 0.427 172 E N 1.138 121.447 120.200 0.181 0.000 2.204 172 E HA -0.177 4.180 4.350 0.011 0.000 0.194 172 E C 0.672 177.305 176.600 0.056 0.000 0.989 172 E CA 1.266 57.746 56.400 0.133 0.000 0.824 172 E CB 0.285 30.060 29.700 0.125 0.000 0.756 172 E HN 0.462 nan 8.360 nan 0.000 0.477 173 E N 1.225 121.463 120.200 0.062 0.000 2.031 173 E HA -0.139 4.218 4.350 0.011 0.000 0.193 173 E C 0.983 177.599 176.600 0.027 0.000 0.994 173 E CA 0.832 57.252 56.400 0.033 0.000 0.800 173 E CB -0.036 29.686 29.700 0.038 0.000 0.752 173 E HN 0.059 nan 8.360 nan 0.000 0.447 177 K N 1.699 122.062 120.400 -0.062 0.000 2.032 177 K HA -0.151 4.176 4.320 0.011 0.000 0.209 177 K C 1.983 178.568 176.600 -0.024 0.000 1.048 177 K CA 2.288 58.559 56.287 -0.027 0.000 0.927 177 K CB -0.101 32.401 32.500 0.004 0.000 0.712 177 K HN 0.416 nan 8.250 nan 0.000 0.441 178 V N -0.365 119.533 119.914 -0.028 0.000 2.453 178 V HA -0.130 3.996 4.120 0.011 0.000 0.247 178 V C 1.852 177.931 176.094 -0.025 0.000 1.048 178 V CA 1.300 63.611 62.300 0.018 0.000 1.049 178 V CB -0.536 31.371 31.823 0.139 0.000 0.672 178 V HN 0.217 nan 8.190 nan 0.000 0.457 179 L N 0.390 121.570 121.223 -0.071 0.000 2.056 179 L HA -0.136 4.211 4.340 0.011 0.000 0.207 179 L C 2.838 179.680 176.870 -0.046 0.000 1.078 179 L CA 2.393 57.222 54.840 -0.019 0.000 0.749 179 L CB -0.641 41.416 42.059 -0.004 0.000 0.901 179 L HN 0.516 nan 8.230 nan 0.000 0.433 180 E N 0.567 120.742 120.200 -0.041 0.000 2.031 180 E HA -0.300 4.057 4.350 0.011 0.000 0.193 180 E C 2.098 178.670 176.600 -0.047 0.000 0.994 180 E CA 1.591 57.972 56.400 -0.032 0.000 0.800 180 E CB -0.022 29.663 29.700 -0.026 0.000 0.752 180 E HN 0.401 nan 8.360 nan 0.000 0.447 181 E N -0.250 119.923 120.200 -0.045 0.000 2.085 181 E HA -0.187 4.169 4.350 0.011 0.000 0.194 181 E C 2.058 178.614 176.600 -0.074 0.000 0.994 181 E CA 1.528 57.904 56.400 -0.039 0.000 0.801 181 E CB -0.007 29.685 29.700 -0.014 0.000 0.743 181 E HN 0.182 nan 8.360 nan 0.000 0.453 182 S N 0.341 115.945 115.700 -0.161 0.000 2.368 182 S HA -0.113 4.364 4.470 0.011 0.000 0.224 182 S C 1.950 176.314 174.600 -0.393 0.000 1.029 182 S CA 0.969 58.970 58.200 -0.330 0.000 0.988 182 S CB -0.183 62.462 63.200 -0.926 0.000 0.838 182 S HN 0.281 nan 8.310 nan 0.000 0.462 183 I N 1.393 121.782 120.570 -0.302 0.000 2.226 183 I HA -0.217 3.960 4.170 0.011 0.000 0.245 183 I C 2.333 178.442 176.117 -0.014 0.000 1.100 183 I CA 1.234 62.493 61.300 -0.068 0.000 1.374 183 I CB -0.232 37.793 38.000 0.040 0.000 1.057 183 I HN 0.205 nan 8.210 nan 0.000 0.413 184 K N 0.512 120.898 120.400 -0.025 0.000 2.147 184 K HA -0.100 4.227 4.320 0.011 0.000 0.205 184 K C 1.957 178.563 176.600 0.011 0.000 1.049 184 K CA 1.108 57.395 56.287 -0.001 0.000 0.936 184 K CB -0.072 32.425 32.500 -0.006 0.000 0.722 184 K HN 0.316 nan 8.250 nan 0.000 0.446 185 L N 0.463 121.691 121.223 0.008 0.000 2.395 185 L HA 0.021 4.368 4.340 0.011 0.000 0.218 185 L C 0.759 177.675 176.870 0.076 0.000 1.130 185 L CA -0.338 54.521 54.840 0.032 0.000 0.826 185 L CB -0.034 42.039 42.059 0.023 0.000 0.941 185 L HN 0.040 nan 8.230 nan 0.000 0.451 186 A N -0.389 122.487 122.820 0.093 0.000 2.301 186 A HA 0.159 4.486 4.320 0.011 0.000 0.298 186 A C 0.508 178.154 177.584 0.104 0.000 1.185 186 A CA -0.538 51.587 52.037 0.146 0.000 0.830 186 A CB 0.363 19.475 19.000 0.187 0.000 1.112 186 A HN 0.119 nan 8.150 nan 0.000 0.508 187 D N 1.408 121.869 120.400 0.101 0.000 2.162 187 D HA 0.011 4.658 4.640 0.011 0.000 0.203 187 D C 0.045 176.387 176.300 0.070 0.000 0.967 187 D CA 1.611 55.654 54.000 0.072 0.000 0.840 187 D CB 0.199 41.036 40.800 0.061 0.000 0.972 187 D HN 0.574 nan 8.370 nan 0.000 0.482 188 I N 1.199 121.821 120.570 0.086 0.000 2.418 188 I HA 0.172 4.349 4.170 0.011 0.000 0.287 188 I C -0.685 175.487 176.117 0.092 0.000 1.008 188 I CA -0.611 60.730 61.300 0.069 0.000 1.104 188 I CB 2.653 40.679 38.000 0.043 0.000 1.264 188 I HN -0.382 nan 8.210 nan 0.000 0.438 189 V N 6.089 126.052 119.914 0.082 0.000 2.495 189 V HA 0.432 4.559 4.120 0.011 0.000 0.298 189 V C -0.128 175.994 176.094 0.047 0.000 1.031 189 V CA -0.795 61.559 62.300 0.089 0.000 0.871 189 V CB 1.935 33.832 31.823 0.123 0.000 0.988 189 V HN 0.639 nan 8.190 nan 0.000 0.432 190 K N 3.432 123.832 120.400 0.000 0.000 2.206 190 K HA 0.850 5.177 4.320 0.011 0.000 0.264 190 K C -0.778 175.803 176.600 -0.033 0.000 0.967 190 K CA -0.322 55.975 56.287 0.017 0.000 0.844 190 K CB 1.669 34.184 32.500 0.025 0.000 1.099 190 K HN 0.902 nan 8.250 nan 0.000 0.441 191 A N 2.137 124.960 122.820 0.005 0.000 2.574 191 A HA 0.432 4.759 4.320 0.011 0.000 0.297 191 A C -0.857 176.719 177.584 -0.013 0.000 1.062 191 A CA -0.806 51.219 52.037 -0.019 0.000 0.686 191 A CB 1.327 20.328 19.000 0.002 0.000 1.285 191 A HN 0.788 nan 8.150 nan 0.000 0.403 192 S N 0.263 115.947 115.700 -0.027 0.000 2.603 192 S HA 0.303 4.780 4.470 0.011 0.000 0.268 192 S C 0.878 175.471 174.600 -0.010 0.000 1.317 192 S CA 0.429 58.610 58.200 -0.032 0.000 1.012 192 S CB 0.920 64.097 63.200 -0.039 0.000 0.926 192 S HN 1.021 nan 8.310 nan 0.000 0.539 193 E N 0.731 120.924 120.200 -0.013 0.000 2.204 193 E HA -0.213 4.143 4.350 0.011 0.000 0.194 193 E C 1.125 177.737 176.600 0.019 0.000 0.989 193 E CA 1.264 57.666 56.400 0.003 0.000 0.824 193 E CB -0.341 29.357 29.700 -0.003 0.000 0.756 193 E HN 0.773 nan 8.360 nan 0.000 0.477 194 E N 1.551 121.760 120.200 0.014 0.000 2.038 194 E HA -0.198 4.158 4.350 0.011 0.000 0.195 194 E C 1.955 178.594 176.600 0.065 0.000 1.000 194 E CA 1.872 58.291 56.400 0.032 0.000 0.803 194 E CB -0.090 29.614 29.700 0.007 0.000 0.750 194 E HN 0.443 nan 8.360 nan 0.000 0.448 195 E N 0.109 120.333 120.200 0.041 0.000 2.051 195 E HA -0.168 4.189 4.350 0.011 0.000 0.192 195 E C 2.172 178.834 176.600 0.104 0.000 0.991 195 E CA 1.263 57.704 56.400 0.068 0.000 0.799 195 E CB -0.103 29.608 29.700 0.018 0.000 0.748 195 E HN 0.044 nan 8.360 nan 0.000 0.449 196 V N 1.595 121.548 119.914 0.064 0.000 2.255 196 V HA -0.282 3.845 4.120 0.011 0.000 0.247 196 V C 2.381 178.510 176.094 0.059 0.000 1.051 196 V CA 1.854 64.187 62.300 0.055 0.000 1.018 196 V CB -0.528 31.316 31.823 0.035 0.000 0.641 196 V HN 0.259 nan 8.190 nan 0.000 0.445 197 L N -0.425 120.836 121.223 0.064 0.000 2.012 197 L HA -0.236 4.111 4.340 0.011 0.000 0.210 197 L C 2.333 179.245 176.870 0.070 0.000 1.073 197 L CA 2.405 57.279 54.840 0.057 0.000 0.748 197 L CB -0.957 41.138 42.059 0.060 0.000 0.891 197 L HN 0.452 nan 8.230 nan 0.000 0.431 198 Y N -0.341 119.957 120.300 -0.003 0.000 2.145 198 Y HA -0.220 4.337 4.550 0.012 0.000 0.286 198 Y C 2.164 178.058 175.900 -0.010 0.000 1.145 198 Y CA 2.186 60.283 58.100 -0.005 0.000 1.148 198 Y CB -0.197 38.261 38.460 -0.003 0.000 0.981 198 Y HN 0.220 nan 8.280 nan 0.000 0.507 199 L N -0.334 120.930 121.223 0.067 0.000 2.179 199 L HA -0.115 4.232 4.340 0.011 0.000 0.208 199 L C 2.246 179.078 176.870 -0.063 0.000 1.096 199 L CA 1.268 56.100 54.840 -0.013 0.000 0.779 199 L CB -0.423 41.681 42.059 0.076 0.000 0.922 199 L HN 0.245 nan 8.230 nan 0.000 0.443 200 E N -0.093 120.088 120.200 -0.032 0.000 2.107 200 E HA -0.161 4.196 4.350 0.011 0.000 0.191 200 E C 1.642 178.203 176.600 -0.064 0.000 0.982 200 E CA 0.480 56.859 56.400 -0.034 0.000 0.809 200 E CB -0.046 29.649 29.700 -0.009 0.000 0.756 200 E HN 0.351 nan 8.360 nan 0.000 0.459 201 N N 0.764 119.409 118.700 -0.091 0.000 2.519 201 N HA -0.122 4.625 4.740 0.011 0.000 0.186 201 N C 1.024 176.436 175.510 -0.162 0.000 1.062 201 N CA 0.845 53.825 53.050 -0.117 0.000 0.910 201 N CB 0.199 38.610 38.487 -0.127 0.000 0.958 201 N HN 0.219 nan 8.380 nan 0.000 0.445 202 Q N -1.039 118.646 119.800 -0.191 0.000 2.198 202 Q HA 0.176 4.523 4.340 0.011 0.000 0.209 202 Q C 0.520 176.457 176.000 -0.105 0.000 0.848 202 Q CA -0.025 55.669 55.803 -0.182 0.000 0.974 202 Q CB 0.759 29.342 28.738 -0.259 0.000 1.115 202 Q HN 0.341 nan 8.270 nan 0.000 0.494 203 G N 0.814 109.567 108.800 -0.078 0.000 2.143 203 G HA2 -0.239 3.728 3.960 0.011 0.000 0.248 203 G HA3 -0.239 3.728 3.960 0.011 0.000 0.248 203 G C 0.096 174.974 174.900 -0.037 0.000 0.991 203 G CA 0.305 45.376 45.100 -0.049 0.000 0.689 203 G HN 0.212 nan 8.290 nan 0.000 0.522 204 V N 1.330 121.221 119.914 -0.038 0.000 2.347 204 V HA 0.471 4.598 4.120 0.011 0.000 0.280 204 V C 0.571 176.663 176.094 -0.003 0.000 1.021 204 V CA -0.361 61.928 62.300 -0.019 0.000 0.847 204 V CB 1.581 33.394 31.823 -0.017 0.000 0.990 204 V HN 0.553 nan 8.190 nan 0.000 0.444 205 E N 4.981 125.183 120.200 0.004 0.000 2.259 205 E HA 0.340 4.697 4.350 0.011 0.000 0.281 205 E C -1.076 175.542 176.600 0.030 0.000 1.037 205 E CA -0.539 55.869 56.400 0.014 0.000 0.854 205 E CB 1.571 31.278 29.700 0.012 0.000 1.051 205 E HN 0.413 nan 8.360 nan 0.000 0.409 206 V N 5.743 125.679 119.914 0.037 0.000 2.270 206 V HA 0.310 4.437 4.120 0.011 0.000 0.263 206 V C -0.146 175.980 176.094 0.054 0.000 1.066 206 V CA -0.342 61.992 62.300 0.056 0.000 0.857 206 V CB -0.359 31.499 31.823 0.058 0.000 1.099 206 V HN 0.661 nan 8.190 nan 0.000 0.476 207 K N 2.382 122.816 120.400 0.058 0.000 2.542 207 K HA 0.565 4.892 4.320 0.011 0.000 0.259 207 K C 0.065 176.702 176.600 0.062 0.000 0.932 207 K CA -0.693 55.626 56.287 0.053 0.000 0.820 207 K CB 2.781 35.304 32.500 0.039 0.000 1.345 207 K HN 0.654 nan 8.250 nan 0.000 0.432 208 G N 0.898 109.736 108.800 0.064 0.000 2.476 208 G HA2 0.256 4.223 3.960 0.011 0.000 0.269 208 G HA3 0.256 4.223 3.960 0.011 0.000 0.269 208 G C 0.307 175.236 174.900 0.049 0.000 1.195 208 G CA -0.346 44.793 45.100 0.066 0.000 0.843 208 G HN 0.574 nan 8.290 nan 0.000 0.545 212 T N 3.115 117.697 114.554 0.047 0.000 2.848 212 T HA 0.862 5.219 4.350 0.011 0.000 0.285 212 T C -0.666 174.077 174.700 0.071 0.000 0.995 212 T CA 0.006 62.140 62.100 0.056 0.000 0.970 212 T CB 1.657 70.556 68.868 0.052 0.000 0.976 212 T HN 0.865 nan 8.240 nan 0.000 0.441 213 A N 4.052 126.928 122.820 0.093 0.000 2.273 213 A HA 0.709 5.035 4.320 0.011 0.000 0.315 213 A C -0.436 177.229 177.584 0.133 0.000 1.256 213 A CA -0.698 51.437 52.037 0.163 0.000 0.851 213 A CB 0.164 19.322 19.000 0.263 0.000 1.172 213 A HN 0.704 nan 8.150 nan 0.000 0.508 214 I N 3.553 124.174 120.570 0.085 0.000 2.330 214 I HA 0.260 4.437 4.170 0.011 0.000 0.289 214 I C 0.880 176.979 176.117 -0.030 0.000 1.001 214 I CA -0.050 61.267 61.300 0.029 0.000 1.193 214 I CB 0.956 38.967 38.000 0.018 0.000 1.345 214 I HN 0.717 nan 8.210 nan 0.000 0.461 215 T N 4.700 119.210 114.554 -0.073 0.000 2.869 215 T HA 0.585 4.942 4.350 0.011 0.000 0.295 215 T C 0.549 175.177 174.700 -0.119 0.000 0.987 215 T CA -0.511 61.483 62.100 -0.176 0.000 1.109 215 T CB 1.331 70.070 68.868 -0.215 0.000 0.932 215 T HN 0.460 nan 8.240 nan 0.000 0.518 216 L N 2.359 123.501 121.223 -0.135 0.000 3.122 216 L HA 0.426 4.773 4.340 0.011 0.000 0.274 216 L C 1.749 178.567 176.870 -0.087 0.000 1.222 216 L CA -0.325 54.463 54.840 -0.088 0.000 1.028 216 L CB -0.677 41.339 42.059 -0.072 0.000 1.386 216 L HN 1.181 nan 8.230 nan 0.000 0.578 217 G N 1.645 110.381 108.800 -0.107 0.000 2.574 217 G HA2 -0.338 3.629 3.960 0.011 0.000 0.301 217 G HA3 -0.338 3.629 3.960 0.011 0.000 0.301 217 G C -1.300 173.546 174.900 -0.091 0.000 1.166 217 G CA 0.450 45.495 45.100 -0.091 0.000 0.971 217 G HN 0.294 nan 8.290 nan 0.000 0.542 218 P HA 0.101 nan 4.420 nan 0.000 0.216 218 P C 1.482 178.746 177.300 -0.061 0.000 1.153 218 P CA 1.702 64.767 63.100 -0.058 0.000 0.848 218 P CB -0.158 31.517 31.700 -0.041 0.000 0.787 219 K N -0.589 119.777 120.400 -0.058 0.000 2.616 219 K HA 0.170 4.497 4.320 0.011 0.000 0.192 219 K C 1.284 177.843 176.600 -0.068 0.000 1.031 219 K CA 0.488 56.743 56.287 -0.053 0.000 1.004 219 K CB -0.578 31.897 32.500 -0.042 0.000 0.810 219 K HN 0.218 nan 8.250 nan 0.000 0.497 220 G N 0.635 109.377 108.800 -0.097 0.000 2.554 220 G HA2 -0.327 3.640 3.960 0.011 0.000 0.253 220 G HA3 -0.327 3.640 3.960 0.011 0.000 0.253 220 G C -0.134 174.659 174.900 -0.178 0.000 1.172 220 G CA -0.366 44.656 45.100 -0.131 0.000 0.950 220 G HN 0.526 nan 8.290 nan 0.000 0.557 221 C N -1.000 118.211 119.300 -0.148 0.000 3.320 221 C HA 0.938 5.405 4.460 0.011 0.000 0.335 221 C C -0.531 174.435 174.990 -0.040 0.000 1.430 221 C CA 0.001 58.931 59.018 -0.146 0.000 1.271 221 C CB 1.397 28.947 27.740 -0.318 0.000 1.609 221 C HN 1.602 nan 8.230 nan 0.000 0.457 222 R N 0.833 121.334 120.500 0.001 0.000 2.575 222 R HA 0.803 5.150 4.340 0.011 0.000 0.293 222 R C -1.881 174.464 176.300 0.076 0.000 0.983 222 R CA -0.645 55.474 56.100 0.033 0.000 0.887 222 R CB 1.291 31.601 30.300 0.017 0.000 1.184 222 R HN 0.889 nan 8.270 nan 0.000 0.445 223 L N 6.075 127.344 121.223 0.077 0.000 2.296 223 L HA 0.543 4.890 4.340 0.011 0.000 0.286 223 L C -0.559 176.343 176.870 0.053 0.000 1.023 223 L CA -0.874 54.015 54.840 0.080 0.000 0.812 223 L CB 1.791 43.901 42.059 0.084 0.000 1.223 223 L HN 0.564 nan 8.230 nan 0.000 0.421 224 I N 3.583 124.182 120.570 0.049 0.000 2.436 224 I HA 0.384 4.561 4.170 0.011 0.000 0.289 224 I C -0.344 175.794 176.117 0.034 0.000 1.010 224 I CA -0.442 60.880 61.300 0.037 0.000 1.098 224 I CB 1.936 39.956 38.000 0.034 0.000 1.266 224 I HN 0.476 nan 8.210 nan 0.000 0.434 225 K N 5.673 126.090 120.400 0.028 0.000 2.604 225 K HA 0.366 4.693 4.320 0.011 0.000 0.247 225 K C 0.120 176.732 176.600 0.021 0.000 0.956 225 K CA -0.307 55.995 56.287 0.025 0.000 0.896 225 K CB 0.499 33.013 32.500 0.023 0.000 1.131 225 K HN 0.685 nan 8.250 nan 0.000 0.440 226 N N 2.235 120.948 118.700 0.021 0.000 1.911 226 N HA -0.290 4.456 4.740 0.011 0.000 0.160 226 N C -0.228 175.292 175.510 0.017 0.000 0.585 226 N CA 2.462 55.522 53.050 0.018 0.000 1.293 226 N CB -0.579 37.917 38.487 0.015 0.000 1.355 226 N HN 0.789 nan 8.380 nan 0.000 0.425 227 E N -0.490 119.719 120.200 0.015 0.000 2.548 227 E HA 0.226 4.583 4.350 0.011 0.000 0.206 227 E C -0.623 175.986 176.600 0.015 0.000 1.005 227 E CA 0.038 56.447 56.400 0.014 0.000 0.951 227 E CB 0.484 30.191 29.700 0.012 0.000 1.035 227 E HN 0.296 nan 8.360 nan 0.000 0.470 228 T N 1.405 115.968 114.554 0.016 0.000 2.728 228 T HA 0.273 4.630 4.350 0.011 0.000 0.296 228 T C -0.255 174.457 174.700 0.021 0.000 0.940 228 T CA -0.184 61.926 62.100 0.017 0.000 1.013 228 T CB 1.453 70.332 68.868 0.017 0.000 0.912 228 T HN -0.192 nan 8.240 nan 0.000 0.484 229 V N 4.865 124.790 119.914 0.020 0.000 2.409 229 V HA 0.400 4.526 4.120 0.011 0.000 0.291 229 V C -0.195 175.913 176.094 0.023 0.000 1.020 229 V CA -0.770 61.544 62.300 0.022 0.000 0.848 229 V CB 1.814 33.648 31.823 0.018 0.000 0.990 229 V HN 0.662 nan 8.190 nan 0.000 0.430 230 V N 4.262 124.194 119.914 0.029 0.000 2.334 230 V HA 0.431 4.558 4.120 0.011 0.000 0.281 230 V C -0.506 175.606 176.094 0.031 0.000 1.016 230 V CA -0.654 61.664 62.300 0.031 0.000 0.832 230 V CB 1.618 33.464 31.823 0.039 0.000 0.999 230 V HN 0.785 nan 8.190 nan 0.000 0.439 231 D N 3.894 124.307 120.400 0.021 0.000 2.232 231 D HA 0.425 5.072 4.640 0.011 0.000 0.242 231 D C -0.470 175.837 176.300 0.012 0.000 1.093 231 D CA -0.048 53.960 54.000 0.013 0.000 0.845 231 D CB 2.369 43.172 40.800 0.005 0.000 1.124 231 D HN 0.283 nan 8.370 nan 0.000 0.467 232 V N 4.879 124.797 119.914 0.007 0.000 2.305 232 V HA 0.244 4.370 4.120 0.011 0.000 0.275 232 V C -2.158 173.923 176.094 -0.022 0.000 1.020 232 V CA -1.596 60.706 62.300 0.004 0.000 0.811 232 V CB 1.386 33.224 31.823 0.025 0.000 1.031 232 V HN 0.363 nan 8.190 nan 0.000 0.439 233 P HA 0.265 nan 4.420 nan 0.000 0.268 233 P C 0.301 177.576 177.300 -0.041 0.000 1.205 233 P CA 0.396 63.477 63.100 -0.032 0.000 0.771 233 P CB 0.920 32.608 31.700 -0.021 0.000 0.858 245 A N 1.099 123.913 122.820 -0.010 0.000 1.933 245 A HA 0.294 4.621 4.320 0.011 0.000 0.218 245 A C 2.579 180.176 177.584 0.023 0.000 1.175 245 A CA 2.652 54.683 52.037 -0.010 0.000 0.628 245 A CB -0.932 18.044 19.000 -0.040 0.000 0.814 245 A HN 1.089 nan 8.150 nan 0.000 0.444 246 G N -0.311 108.495 108.800 0.010 0.000 2.418 246 G HA2 -0.212 3.755 3.960 0.011 0.000 0.217 246 G HA3 -0.212 3.755 3.960 0.011 0.000 0.217 246 G C 1.122 176.088 174.900 0.110 0.000 1.158 246 G CA 1.169 46.301 45.100 0.054 0.000 0.771 246 G HN 0.465 nan 8.290 nan 0.000 0.545 247 D N 0.857 121.282 120.400 0.042 0.000 2.183 247 D HA 0.054 4.701 4.640 0.011 0.000 0.203 247 D C 2.773 179.073 176.300 -0.001 0.000 0.969 247 D CA 0.955 54.962 54.000 0.013 0.000 0.842 247 D CB -0.267 40.533 40.800 0.001 0.000 0.957 247 D HN 0.301 nan 8.370 nan 0.000 0.484 248 A N 0.876 123.704 122.820 0.014 0.000 1.902 248 A HA -0.096 4.231 4.320 0.011 0.000 0.217 248 A C 1.197 178.768 177.584 -0.021 0.000 1.181 248 A CA 0.405 52.430 52.037 -0.019 0.000 0.623 248 A CB -0.712 18.278 19.000 -0.017 0.000 0.818 248 A HN 0.212 nan 8.150 nan 0.000 0.443 252 A N 0.564 123.283 122.820 -0.167 0.000 1.883 252 A HA 0.035 4.362 4.320 0.011 0.000 0.217 252 A C 2.045 179.605 177.584 -0.040 0.000 1.186 252 A CA 1.743 53.677 52.037 -0.173 0.000 0.624 252 A CB -0.780 17.925 19.000 -0.492 0.000 0.822 252 A HN 0.593 nan 8.150 nan 0.000 0.444 253 L N -0.677 120.388 121.223 -0.264 0.000 2.017 253 L HA -0.199 4.147 4.340 0.011 0.000 0.208 253 L C 2.623 179.443 176.870 -0.085 0.000 1.073 253 L CA 1.303 56.007 54.840 -0.226 0.000 0.745 253 L CB -0.543 41.266 42.059 -0.417 0.000 0.894 253 L HN 0.403 nan 8.230 nan 0.000 0.432 254 L N -1.323 119.850 121.223 -0.083 0.000 2.056 254 L HA -0.161 4.186 4.340 0.011 0.000 0.207 254 L C 2.538 179.403 176.870 -0.007 0.000 1.078 254 L CA 0.679 55.496 54.840 -0.039 0.000 0.749 254 L CB -0.603 41.432 42.059 -0.040 0.000 0.901 254 L HN 0.058 nan 8.230 nan 0.000 0.433 255 V N 0.608 120.537 119.914 0.024 0.000 2.287 255 V HA -0.233 3.894 4.120 0.011 0.000 0.248 255 V C 2.704 178.804 176.094 0.011 0.000 1.053 255 V CA 2.135 64.461 62.300 0.043 0.000 1.027 255 V CB -1.350 30.540 31.823 0.111 0.000 0.646 255 V HN 0.569 nan 8.190 nan 0.000 0.447 256 G N -0.155 108.688 108.800 0.072 0.000 2.476 256 G HA2 -0.274 3.693 3.960 0.011 0.000 0.218 256 G HA3 -0.274 3.693 3.960 0.011 0.000 0.218 256 G C 1.590 176.470 174.900 -0.035 0.000 1.164 256 G CA 1.293 46.383 45.100 -0.017 0.000 0.768 256 G HN 0.494 nan 8.290 nan 0.000 0.560 257 I N -0.115 120.447 120.570 -0.013 0.000 2.208 257 I HA -0.144 4.033 4.170 0.011 0.000 0.245 257 I C 2.588 178.691 176.117 -0.022 0.000 1.097 257 I CA 0.628 61.918 61.300 -0.017 0.000 1.363 257 I CB -0.159 37.834 38.000 -0.012 0.000 1.051 257 I HN 0.166 nan 8.210 nan 0.000 0.413 258 L N 0.486 121.694 121.223 -0.024 0.000 2.093 258 L HA -0.168 4.179 4.340 0.011 0.000 0.208 258 L C 2.359 179.204 176.870 -0.041 0.000 1.085 258 L CA 1.862 56.686 54.840 -0.026 0.000 0.755 258 L CB -0.465 41.580 42.059 -0.023 0.000 0.904 258 L HN 0.045 nan 8.230 nan 0.000 0.435 259 K N -0.472 119.889 120.400 -0.065 0.000 2.137 259 K HA 0.142 4.469 4.320 0.011 0.000 0.202 259 K C 0.646 177.196 176.600 -0.082 0.000 1.052 259 K CA 0.342 56.576 56.287 -0.088 0.000 0.961 259 K CB -0.187 32.224 32.500 -0.149 0.000 0.741 259 K HN 0.246 nan 8.250 nan 0.000 0.452 260 L N 2.953 124.129 121.223 -0.079 0.000 2.342 260 L HA 0.090 4.437 4.340 0.011 0.000 0.285 260 L C 1.408 178.255 176.870 -0.039 0.000 1.095 260 L CA -0.189 54.614 54.840 -0.063 0.000 0.843 260 L CB 0.604 42.628 42.059 -0.057 0.000 1.201 260 L HN 0.049 nan 8.230 nan 0.000 0.445 261 K N 2.969 123.348 120.400 -0.035 0.000 2.032 261 K HA -0.180 4.147 4.320 0.011 0.000 0.218 261 K C 1.434 178.024 176.600 -0.017 0.000 1.054 261 K CA 1.758 58.031 56.287 -0.024 0.000 0.941 261 K CB -0.185 32.301 32.500 -0.022 0.000 0.720 261 K HN 0.825 nan 8.250 nan 0.000 0.449 262 G N 0.138 108.929 108.800 -0.015 0.000 3.707 262 G HA2 0.256 4.223 3.960 0.011 0.000 0.286 262 G HA3 0.256 4.223 3.960 0.011 0.000 0.286 262 G C 0.243 175.140 174.900 -0.005 0.000 1.112 262 G CA -0.473 44.622 45.100 -0.008 0.000 0.861 262 G HN 0.265 nan 8.290 nan 0.000 0.534 263 L N 0.461 121.679 121.223 -0.008 0.000 3.634 263 L HA -0.153 4.194 4.340 0.011 0.000 0.423 263 L C 0.011 176.882 176.870 0.002 0.000 1.253 263 L CA -0.071 54.767 54.840 -0.003 0.000 0.885 263 L CB -0.862 41.198 42.059 0.002 0.000 1.789 263 L HN 0.317 nan 8.230 nan 0.000 0.904 264 D N 0.831 121.230 120.400 -0.002 0.000 2.383 264 D HA -0.027 4.620 4.640 0.011 0.000 0.275 264 D C 1.213 177.521 176.300 0.015 0.000 1.344 264 D CA 0.265 54.268 54.000 0.005 0.000 0.984 264 D CB 0.626 41.425 40.800 -0.001 0.000 1.104 264 D HN 0.423 nan 8.370 nan 0.000 0.524 265 L N 3.842 125.077 121.223 0.020 0.000 2.083 265 L HA -0.198 4.149 4.340 0.011 0.000 0.209 265 L C 2.387 179.281 176.870 0.040 0.000 1.083 265 L CA 0.648 55.507 54.840 0.030 0.000 0.752 265 L CB -0.103 41.974 42.059 0.029 0.000 0.899 265 L HN 0.510 nan 8.230 nan 0.000 0.433 266 L N -0.407 120.836 121.223 0.034 0.000 2.017 266 L HA -0.260 4.087 4.340 0.011 0.000 0.208 266 L C 2.661 179.561 176.870 0.050 0.000 1.073 266 L CA 1.527 56.390 54.840 0.039 0.000 0.745 266 L CB -0.427 41.650 42.059 0.030 0.000 0.894 266 L HN 0.203 nan 8.230 nan 0.000 0.432 267 K N -0.422 120.004 120.400 0.043 0.000 2.026 267 K HA -0.217 4.110 4.320 0.011 0.000 0.208 267 K C 2.018 178.673 176.600 0.092 0.000 1.048 267 K CA 1.174 57.492 56.287 0.051 0.000 0.929 267 K CB -0.383 32.126 32.500 0.014 0.000 0.713 267 K HN 0.040 nan 8.250 nan 0.000 0.439 268 L N 1.191 122.460 121.223 0.076 0.000 1.971 268 L HA -0.172 4.174 4.340 0.011 0.000 0.215 268 L C 2.223 179.175 176.870 0.137 0.000 1.072 268 L CA 2.301 57.208 54.840 0.111 0.000 0.758 268 L CB -1.269 40.825 42.059 0.059 0.000 0.889 268 L HN 0.279 nan 8.230 nan 0.000 0.433 269 G N -0.838 108.024 108.800 0.103 0.000 2.476 269 G HA2 -0.290 3.677 3.960 0.011 0.000 0.218 269 G HA3 -0.290 3.677 3.960 0.011 0.000 0.218 269 G C 1.643 176.606 174.900 0.106 0.000 1.164 269 G CA 0.881 46.046 45.100 0.108 0.000 0.768 269 G HN 0.308 nan 8.290 nan 0.000 0.560 270 K N -0.063 120.398 120.400 0.101 0.000 2.057 270 K HA -0.014 4.313 4.320 0.011 0.000 0.207 270 K C 2.116 178.784 176.600 0.113 0.000 1.049 270 K CA 0.673 57.014 56.287 0.090 0.000 0.931 270 K CB -0.721 31.831 32.500 0.086 0.000 0.714 270 K HN 0.402 nan 8.250 nan 0.000 0.440 271 F N 1.810 121.759 119.950 -0.002 0.000 2.084 271 F HA -0.125 4.410 4.527 0.012 0.000 0.296 271 F C 2.182 177.973 175.800 -0.015 0.000 1.111 271 F CA 1.365 59.355 58.000 -0.017 0.000 1.224 271 F CB -0.615 38.372 39.000 -0.022 0.000 0.991 271 F HN 0.010 nan 8.300 nan 0.000 0.471 272 A N 0.209 122.956 122.820 -0.123 0.000 1.908 272 A HA -0.276 4.050 4.320 0.011 0.000 0.218 272 A C 2.075 179.659 177.584 0.001 0.000 1.181 272 A CA 2.053 53.992 52.037 -0.163 0.000 0.627 272 A CB -1.256 17.716 19.000 -0.046 0.000 0.818 272 A HN 0.543 nan 8.150 nan 0.000 0.445 273 N N -0.411 118.310 118.700 0.035 0.000 2.120 273 N HA -0.127 4.620 4.740 0.011 0.000 0.188 273 N C 1.555 177.007 175.510 -0.097 0.000 1.024 273 N CA 1.512 54.561 53.050 -0.002 0.000 0.852 273 N CB -0.378 38.107 38.487 -0.003 0.000 1.003 273 N HN 0.381 nan 8.380 nan 0.000 0.424 274 L N -0.064 121.063 121.223 -0.161 0.000 2.017 274 L HA -0.072 4.275 4.340 0.011 0.000 0.208 274 L C 2.022 178.721 176.870 -0.284 0.000 1.073 274 L CA 1.347 56.033 54.840 -0.257 0.000 0.745 274 L CB -0.632 41.258 42.059 -0.280 0.000 0.894 274 L HN -0.000 nan 8.230 nan 0.000 0.432 275 V N 0.217 119.917 119.914 -0.357 0.000 2.295 275 V HA -0.311 3.816 4.120 0.011 0.000 0.246 275 V C 2.820 178.812 176.094 -0.170 0.000 1.049 275 V CA 1.721 63.829 62.300 -0.320 0.000 1.024 275 V CB -1.450 30.073 31.823 -0.499 0.000 0.648 275 V HN 0.627 nan 8.190 nan 0.000 0.447 276 A N 0.045 122.803 122.820 -0.103 0.000 1.883 276 A HA -0.178 4.149 4.320 0.011 0.000 0.217 276 A C 2.439 179.978 177.584 -0.075 0.000 1.186 276 A CA 2.379 54.392 52.037 -0.040 0.000 0.624 276 A CB -0.883 18.123 19.000 0.011 0.000 0.822 276 A HN 0.592 nan 8.150 nan 0.000 0.444 277 A N -0.360 122.400 122.820 -0.099 0.000 1.877 277 A HA -0.047 4.279 4.320 0.011 0.000 0.216 277 A C 2.134 179.664 177.584 -0.089 0.000 1.186 277 A CA 1.554 53.534 52.037 -0.096 0.000 0.620 277 A CB -0.639 18.293 19.000 -0.113 0.000 0.822 277 A HN 0.478 nan 8.150 nan 0.000 0.443 278 L N 0.680 121.834 121.223 -0.116 0.000 2.275 278 L HA -0.134 4.213 4.340 0.011 0.000 0.215 278 L C 2.891 179.731 176.870 -0.050 0.000 1.119 278 L CA 1.185 55.976 54.840 -0.083 0.000 0.790 278 L CB -0.391 41.604 42.059 -0.106 0.000 0.919 278 L HN 0.631 nan 8.230 nan 0.000 0.443 279 S N -1.181 114.486 115.700 -0.056 0.000 2.383 279 S HA -0.106 4.370 4.470 0.011 0.000 0.227 279 S C 1.357 175.941 174.600 -0.026 0.000 1.026 279 S CA 0.776 58.956 58.200 -0.034 0.000 0.981 279 S CB -0.965 62.215 63.200 -0.032 0.000 0.818 279 S HN 0.538 nan 8.310 nan 0.000 0.472 286 W N 2.751 124.005 121.300 -0.076 0.000 1.912 286 W HA 0.504 5.173 4.660 0.017 0.000 0.399 286 W C 1.067 177.552 176.519 -0.055 0.000 0.800 286 W CA -0.127 57.183 57.345 -0.059 0.000 1.593 286 W CB -0.184 29.248 29.460 -0.047 0.000 1.769 286 W HN 0.509 nan 8.180 nan 0.000 0.281 287 S N -1.225 114.558 115.700 0.138 0.000 2.539 287 S HA 0.065 4.542 4.470 0.011 0.000 0.221 287 S C 0.619 175.234 174.600 0.024 0.000 0.987 287 S CA -0.246 57.989 58.200 0.058 0.000 0.929 287 S CB -0.180 63.033 63.200 0.022 0.000 0.832 287 S HN 0.054 nan 8.310 nan 0.000 0.492 288 T N 6.236 120.796 114.554 0.011 0.000 2.867 288 T HA 0.240 4.597 4.350 0.011 0.000 0.297 288 T C -2.444 172.246 174.700 -0.017 0.000 0.989 288 T CA -0.692 61.392 62.100 -0.028 0.000 1.159 288 T CB 0.452 69.284 68.868 -0.060 0.000 0.928 288 T HN 0.317 nan 8.240 nan 0.000 0.538 289 P HA 0.097 nan 4.420 nan 0.000 0.267 289 P C 0.069 177.374 177.300 0.008 0.000 1.200 289 P CA -0.278 62.821 63.100 -0.001 0.000 0.772 289 P CB 0.753 32.449 31.700 -0.008 0.000 0.855 290 R N 1.322 121.836 120.500 0.024 0.000 2.615 290 R HA 0.104 4.450 4.340 0.011 0.000 0.270 290 R C 1.799 178.128 176.300 0.049 0.000 1.081 290 R CA -0.460 55.656 56.100 0.027 0.000 1.154 290 R CB 0.357 30.672 30.300 0.025 0.000 1.063 290 R HN 0.502 nan 8.270 nan 0.000 0.519 291 K N 1.372 121.801 120.400 0.048 0.000 2.034 291 K HA -0.238 4.089 4.320 0.011 0.000 0.214 291 K C 0.920 177.565 176.600 0.076 0.000 1.051 291 K CA 2.530 58.859 56.287 0.069 0.000 0.931 291 K CB -0.109 32.419 32.500 0.047 0.000 0.715 291 K HN 0.677 nan 8.250 nan 0.000 0.446 292 D N -0.471 119.962 120.400 0.055 0.000 2.363 292 D HA -0.087 4.560 4.640 0.011 0.000 0.226 292 D C 0.856 177.194 176.300 0.064 0.000 1.020 292 D CA 0.530 54.561 54.000 0.052 0.000 0.892 292 D CB -0.024 40.794 40.800 0.031 0.000 0.900 292 D HN 0.395 nan 8.370 nan 0.000 0.531 293 E N -0.153 120.095 120.200 0.080 0.000 2.418 293 E HA 0.023 4.380 4.350 0.011 0.000 0.197 293 E C 1.264 177.984 176.600 0.201 0.000 1.026 293 E CA 0.443 56.909 56.400 0.110 0.000 0.862 293 E CB 0.071 29.829 29.700 0.096 0.000 0.799 293 E HN 0.443 nan 8.360 nan 0.000 0.518 294 L N -0.287 121.056 121.223 0.200 0.000 2.766 294 L HA 0.106 4.453 4.340 0.011 0.000 0.242 294 L C 1.550 178.573 176.870 0.256 0.000 1.136 294 L CA -0.183 54.851 54.840 0.322 0.000 0.933 294 L CB 0.309 42.518 42.059 0.250 0.000 1.241 294 L HN 0.062 nan 8.230 nan 0.000 0.522 295 L N 1.026 122.326 121.223 0.128 0.000 2.201 295 L HA -0.157 4.190 4.340 0.011 0.000 0.212 295 L C 2.552 179.430 176.870 0.013 0.000 1.105 295 L CA 1.565 56.445 54.840 0.066 0.000 0.775 295 L CB -0.327 41.753 42.059 0.034 0.000 0.913 295 L HN 0.315 nan 8.230 nan 0.000 0.440 296 K N -1.600 118.756 120.400 -0.074 0.000 2.365 296 K HA -0.139 4.188 4.320 0.011 0.000 0.199 296 K C -0.318 176.108 176.600 -0.291 0.000 1.045 296 K CA 0.713 56.860 56.287 -0.234 0.000 0.962 296 K CB -0.244 32.031 32.500 -0.375 0.000 0.759 296 K HN 0.084 nan 8.250 nan 0.000 0.469 297 Y N 1.662 121.984 120.300 0.037 0.000 2.367 297 Y HA 0.202 4.759 4.550 0.011 0.000 0.342 297 Y C 1.137 177.066 175.900 0.048 0.000 0.979 297 Y CA -1.084 57.044 58.100 0.046 0.000 1.161 297 Y CB 1.725 40.222 38.460 0.061 0.000 1.155 297 Y HN -0.135 nan 8.280 nan 0.000 0.503 298 K N 2.011 122.512 120.400 0.168 0.000 2.059 298 K HA -0.265 4.062 4.320 0.011 0.000 0.212 298 K C 1.228 177.902 176.600 0.122 0.000 1.050 298 K CA 2.246 58.599 56.287 0.109 0.000 0.927 298 K CB 0.158 32.707 32.500 0.082 0.000 0.714 298 K HN 0.773 nan 8.250 nan 0.000 0.447 299 E N -0.248 120.051 120.200 0.164 0.000 2.130 299 E HA -0.199 4.157 4.350 0.011 0.000 0.196 299 E C 1.900 178.624 176.600 0.207 0.000 0.998 299 E CA 1.578 58.075 56.400 0.161 0.000 0.806 299 E CB -0.343 29.450 29.700 0.155 0.000 0.738 299 E HN 0.459 nan 8.360 nan 0.000 0.459 300 A N 0.949 123.927 122.820 0.264 0.000 1.874 300 A HA -0.073 4.254 4.320 0.011 0.000 0.214 300 A C 2.051 179.661 177.584 0.043 0.000 1.189 300 A CA 1.070 53.273 52.037 0.277 0.000 0.615 300 A CB -0.227 18.991 19.000 0.364 0.000 0.830 300 A HN 0.052 nan 8.150 nan 0.000 0.443 301 R N -0.085 120.454 120.500 0.065 0.000 2.091 301 R HA -0.124 4.223 4.340 0.011 0.000 0.238 301 R C 1.915 178.191 176.300 -0.041 0.000 1.136 301 R CA 1.316 57.421 56.100 0.008 0.000 0.959 301 R CB -0.399 29.915 30.300 0.024 0.000 0.856 301 R HN 0.506 nan 8.270 nan 0.000 0.437 302 E N 0.374 120.557 120.200 -0.028 0.000 2.147 302 E HA -0.190 4.167 4.350 0.011 0.000 0.199 302 E C 2.071 178.595 176.600 -0.127 0.000 1.005 302 E CA 1.477 57.846 56.400 -0.052 0.000 0.810 302 E CB -0.067 29.622 29.700 -0.019 0.000 0.736 302 E HN 0.217 nan 8.360 nan 0.000 0.460 303 V N 0.551 120.319 119.914 -0.243 0.000 2.436 303 V HA -0.080 4.047 4.120 0.011 0.000 0.240 303 V C 2.428 178.306 176.094 -0.360 0.000 1.040 303 V CA 0.711 62.759 62.300 -0.420 0.000 1.052 303 V CB -0.321 30.929 31.823 -0.954 0.000 0.707 303 V HN 0.119 nan 8.190 nan 0.000 0.469 304 L N 0.145 121.171 121.223 -0.329 0.000 2.131 304 L HA 0.030 4.377 4.340 0.011 0.000 0.206 304 L C 2.476 179.282 176.870 -0.106 0.000 1.087 304 L CA 1.538 56.261 54.840 -0.195 0.000 0.767 304 L CB -0.522 41.475 42.059 -0.104 0.000 0.917 304 L HN 0.369 nan 8.230 nan 0.000 0.441 305 A N -0.866 121.904 122.820 -0.083 0.000 2.014 305 A HA 0.080 4.406 4.320 0.011 0.000 0.210 305 A C 0.934 178.487 177.584 -0.052 0.000 1.188 305 A CA 0.138 52.144 52.037 -0.051 0.000 0.731 305 A CB 0.172 19.154 19.000 -0.030 0.000 0.858 305 A HN 0.344 nan 8.150 nan 0.000 0.464 306 E N 0.000 120.162 120.200 -0.063 0.000 2.725 306 E HA 0.000 4.357 4.350 0.011 0.000 0.291 306 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 306 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 306 E HN 0.000 nan 8.360 nan 0.000 0.440