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 1l8i_1_D DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.703 174.700 0.006 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.871 68.868 0.006 0.000 0.612 13 N N 0.952 119.657 118.700 0.008 0.000 2.443 13 N HA 0.582 5.322 4.740 0.001 0.000 0.295 13 N C -0.295 175.224 175.510 0.014 0.000 1.076 13 N CA -0.519 52.538 53.050 0.011 0.000 0.919 13 N CB 1.385 39.880 38.487 0.014 0.000 1.176 13 N HN 0.538 nan 8.380 nan 0.000 0.487 14 L N 1.614 122.847 121.223 0.016 0.000 2.473 14 L HA 0.230 4.570 4.340 0.001 0.000 0.268 14 L C 0.526 177.415 176.870 0.032 0.000 1.215 14 L CA -0.172 54.678 54.840 0.017 0.000 0.823 14 L CB 0.284 42.352 42.059 0.015 0.000 1.099 14 L HN 0.223 nan 8.230 nan 0.000 0.483 15 L N 0.857 122.098 121.223 0.029 0.000 2.352 15 L HA 0.355 4.695 4.340 0.001 0.000 0.269 15 L C -0.362 176.553 176.870 0.075 0.000 1.034 15 L CA -0.820 54.052 54.840 0.053 0.000 0.806 15 L CB 0.990 43.069 42.059 0.033 0.000 1.244 15 L HN 0.414 nan 8.230 nan 0.000 0.447 16 Y N 0.746 121.043 120.300 -0.004 0.000 2.411 16 Y HA 0.255 4.806 4.550 0.001 0.000 0.333 16 Y C 0.175 176.072 175.900 -0.005 0.000 1.186 16 Y CA 0.634 58.731 58.100 -0.004 0.000 1.381 16 Y CB 0.989 39.447 38.460 -0.003 0.000 1.273 16 Y HN 0.582 nan 8.280 nan 0.000 0.546 17 T N 6.065 120.033 114.554 -0.976 0.000 3.159 17 T HA 0.255 4.605 4.350 0.001 0.000 0.343 17 T C 0.069 174.310 174.700 -0.765 0.000 1.364 17 T CA -0.821 60.827 62.100 -0.753 0.000 1.102 17 T CB 0.947 69.629 68.868 -0.309 0.000 1.263 17 T HN 0.845 nan 8.240 nan 0.000 0.477 18 R N 2.197 122.365 120.500 -0.553 0.000 2.377 18 R HA 0.029 4.370 4.340 0.001 0.000 0.207 18 R C 0.906 177.110 176.300 -0.160 0.000 1.075 18 R CA 0.090 56.029 56.100 -0.269 0.000 1.035 18 R CB -0.109 30.120 30.300 -0.118 0.000 0.857 18 R HN 0.402 nan 8.270 nan 0.000 0.475 19 N N 2.827 121.421 118.700 -0.177 0.000 2.427 19 N HA -0.077 4.664 4.740 0.001 0.000 0.269 19 N C -0.731 174.730 175.510 -0.082 0.000 1.235 19 N CA 0.199 53.185 53.050 -0.106 0.000 0.934 19 N CB 0.678 39.104 38.487 -0.102 0.000 1.121 19 N HN 0.128 nan 8.380 nan 0.000 0.480 20 D N 3.166 123.536 120.400 -0.050 0.000 2.845 20 D HA 0.058 4.698 4.640 0.001 0.000 0.235 20 D C -0.369 175.918 176.300 -0.023 0.000 1.158 20 D CA -0.335 53.648 54.000 -0.029 0.000 0.990 20 D CB -0.173 40.619 40.800 -0.014 0.000 1.094 20 D HN -0.041 nan 8.370 nan 0.000 0.486 21 V N 1.480 121.378 119.914 -0.027 0.000 2.427 21 V HA 0.226 4.346 4.120 0.001 0.000 0.286 21 V C 0.615 176.701 176.094 -0.014 0.000 1.034 21 V CA -1.033 61.254 62.300 -0.021 0.000 0.893 21 V CB 1.421 33.228 31.823 -0.026 0.000 0.982 21 V HN 0.572 nan 8.190 nan 0.000 0.452 22 S N 2.196 117.890 115.700 -0.009 0.000 2.784 22 S HA -0.074 4.396 4.470 0.001 0.000 0.322 22 S C 0.728 175.326 174.600 -0.004 0.000 1.234 22 S CA -0.015 58.182 58.200 -0.004 0.000 1.064 22 S CB -0.128 63.070 63.200 -0.004 0.000 0.787 22 S HN 0.813 nan 8.310 nan 0.000 0.506 23 D N 2.739 123.140 120.400 0.002 0.000 2.322 23 D HA -0.148 4.492 4.640 0.001 0.000 0.210 23 D C 1.767 178.068 176.300 0.000 0.000 0.983 23 D CA 1.521 55.523 54.000 0.003 0.000 0.902 23 D CB -0.165 40.642 40.800 0.012 0.000 0.905 23 D HN 0.601 nan 8.370 nan 0.000 0.483 24 S N 0.115 115.815 115.700 -0.001 0.000 2.336 24 S HA -0.181 4.289 4.470 0.001 0.000 0.216 24 S C 1.951 176.547 174.600 -0.006 0.000 1.032 24 S CA 1.063 59.261 58.200 -0.003 0.000 0.973 24 S CB -0.172 63.027 63.200 -0.002 0.000 0.888 24 S HN 0.169 nan 8.310 nan 0.000 0.455 25 E N 1.003 121.198 120.200 -0.008 0.000 2.160 25 E HA -0.130 4.220 4.350 0.001 0.000 0.195 25 E C 1.971 178.562 176.600 -0.014 0.000 0.991 25 E CA 1.383 57.776 56.400 -0.011 0.000 0.810 25 E CB -0.100 29.592 29.700 -0.013 0.000 0.742 25 E HN 0.532 nan 8.360 nan 0.000 0.466 26 K N 0.316 120.708 120.400 -0.014 0.000 1.965 26 K HA -0.151 4.169 4.320 0.001 0.000 0.214 26 K C 2.234 178.825 176.600 -0.014 0.000 1.046 26 K CA 1.739 58.016 56.287 -0.017 0.000 0.944 26 K CB -0.222 32.269 32.500 -0.016 0.000 0.726 26 K HN 0.007 nan 8.250 nan 0.000 0.441 27 K N 0.569 120.963 120.400 -0.009 0.000 2.089 27 K HA -0.222 4.098 4.320 0.001 0.000 0.210 27 K C 2.230 178.824 176.600 -0.009 0.000 1.048 27 K CA 1.569 57.851 56.287 -0.007 0.000 0.926 27 K CB -0.267 32.231 32.500 -0.003 0.000 0.714 27 K HN 0.223 nan 8.250 nan 0.000 0.448 28 A N 0.783 123.597 122.820 -0.010 0.000 1.858 28 A HA -0.164 4.156 4.320 0.001 0.000 0.216 28 A C 2.294 179.870 177.584 -0.015 0.000 1.190 28 A CA 2.120 54.150 52.037 -0.011 0.000 0.617 28 A CB -0.978 18.016 19.000 -0.011 0.000 0.827 28 A HN 0.267 nan 8.150 nan 0.000 0.443 29 T N -0.244 114.299 114.554 -0.018 0.000 2.708 29 T HA -0.111 4.239 4.350 0.001 0.000 0.266 29 T C 1.860 176.544 174.700 -0.026 0.000 1.037 29 T CA 1.550 63.636 62.100 -0.024 0.000 1.146 29 T CB -0.476 68.376 68.868 -0.027 0.000 0.865 29 T HN 0.128 nan 8.240 nan 0.000 0.435 30 V N 1.703 121.603 119.914 -0.023 0.000 2.546 30 V HA -0.149 3.971 4.120 0.001 0.000 0.254 30 V C 2.627 178.709 176.094 -0.020 0.000 1.076 30 V CA 1.577 63.864 62.300 -0.023 0.000 1.087 30 V CB -0.494 31.318 31.823 -0.018 0.000 0.674 30 V HN 0.456 nan 8.190 nan 0.000 0.470 31 E N -0.107 120.083 120.200 -0.016 0.000 2.122 31 E HA -0.128 4.222 4.350 0.001 0.000 0.190 31 E C 2.109 178.700 176.600 -0.014 0.000 0.977 31 E CA 0.777 57.170 56.400 -0.012 0.000 0.820 31 E CB -0.060 29.635 29.700 -0.008 0.000 0.770 31 E HN 0.474 nan 8.360 nan 0.000 0.462 32 L N 1.070 122.282 121.223 -0.018 0.000 2.046 32 L HA -0.120 4.221 4.340 0.001 0.000 0.208 32 L C 2.255 179.106 176.870 -0.031 0.000 1.077 32 L CA 1.427 56.255 54.840 -0.021 0.000 0.747 32 L CB -0.666 41.378 42.059 -0.024 0.000 0.896 32 L HN 0.109 nan 8.230 nan 0.000 0.432 33 L N -0.667 120.531 121.223 -0.041 0.000 1.988 33 L HA -0.184 4.156 4.340 0.001 0.000 0.207 33 L C 2.389 179.226 176.870 -0.054 0.000 1.071 33 L CA 1.299 56.101 54.840 -0.062 0.000 0.744 33 L CB -0.862 41.158 42.059 -0.064 0.000 0.893 33 L HN 0.323 nan 8.230 nan 0.000 0.433 34 N N 0.174 118.853 118.700 -0.035 0.000 2.184 34 N HA -0.247 4.493 4.740 0.001 0.000 0.190 34 N C 1.909 177.414 175.510 -0.008 0.000 1.011 34 N CA 1.323 54.361 53.050 -0.021 0.000 0.867 34 N CB -0.232 38.248 38.487 -0.012 0.000 0.993 34 N HN 0.282 nan 8.380 nan 0.000 0.433 35 R N 0.773 121.269 120.500 -0.006 0.000 2.073 35 R HA -0.082 4.258 4.340 0.001 0.000 0.234 35 R C 2.044 178.363 176.300 0.032 0.000 1.134 35 R CA 1.238 57.345 56.100 0.011 0.000 0.952 35 R CB 0.086 30.391 30.300 0.008 0.000 0.850 35 R HN 0.211 nan 8.270 nan 0.000 0.433 36 Q N -0.090 119.718 119.800 0.014 0.000 2.079 36 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 36 Q C 2.267 178.304 176.000 0.062 0.000 0.974 36 Q CA 1.350 57.182 55.803 0.049 0.000 0.840 36 Q CB -0.373 28.303 28.738 -0.103 0.000 0.898 36 Q HN 0.240 nan 8.270 nan 0.000 0.430 37 V N 1.626 121.515 119.914 -0.040 0.000 2.282 37 V HA -0.286 3.834 4.120 0.001 0.000 0.249 37 V C 2.375 178.514 176.094 0.074 0.000 1.057 37 V CA 1.722 64.011 62.300 -0.018 0.000 1.032 37 V CB -0.631 31.172 31.823 -0.034 0.000 0.645 37 V HN 0.278 nan 8.190 nan 0.000 0.447 38 I N -0.628 119.979 120.570 0.062 0.000 2.179 38 I HA -0.329 3.842 4.170 0.001 0.000 0.242 38 I C 2.659 178.828 176.117 0.087 0.000 1.088 38 I CA 2.007 63.344 61.300 0.062 0.000 1.357 38 I CB -0.464 37.560 38.000 0.041 0.000 1.051 38 I HN 0.378 nan 8.210 nan 0.000 0.409 39 Q N 0.593 120.464 119.800 0.118 0.000 2.061 39 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 39 Q C 2.263 178.317 176.000 0.091 0.000 0.984 39 Q CA 2.079 57.941 55.803 0.099 0.000 0.846 39 Q CB -0.068 28.750 28.738 0.133 0.000 0.902 39 Q HN 0.333 nan 8.270 nan 0.000 0.421 40 F N 0.404 120.320 119.950 -0.056 0.000 2.084 40 F HA -0.151 4.376 4.527 0.001 0.000 0.296 40 F C 2.150 177.921 175.800 -0.049 0.000 1.111 40 F CA 0.964 58.928 58.000 -0.060 0.000 1.224 40 F CB -0.435 38.548 39.000 -0.030 0.000 0.991 40 F HN 0.090 nan 8.300 nan 0.000 0.471 41 I N -0.072 120.603 120.570 0.175 0.000 2.194 41 I HA -0.345 3.825 4.170 0.001 0.000 0.246 41 I C 2.144 178.280 176.117 0.032 0.000 1.093 41 I CA 1.896 63.246 61.300 0.084 0.000 1.355 41 I CB -0.447 37.591 38.000 0.063 0.000 1.046 41 I HN 0.131 nan 8.210 nan 0.000 0.413 42 D N 0.793 121.205 120.400 0.021 0.000 2.123 42 D HA -0.142 4.498 4.640 0.001 0.000 0.200 42 D C 2.281 178.544 176.300 -0.062 0.000 0.976 42 D CA 0.854 54.849 54.000 -0.009 0.000 0.831 42 D CB -0.026 40.775 40.800 0.002 0.000 0.974 42 D HN 0.191 nan 8.370 nan 0.000 0.469 43 L N 0.405 121.553 121.223 -0.125 0.000 2.042 43 L HA -0.215 4.125 4.340 0.001 0.000 0.210 43 L C 2.336 179.095 176.870 -0.185 0.000 1.076 43 L CA 1.873 56.567 54.840 -0.244 0.000 0.749 43 L CB -0.547 41.220 42.059 -0.486 0.000 0.893 43 L HN 0.212 nan 8.230 nan 0.000 0.432 44 S N -0.289 115.342 115.700 -0.115 0.000 2.355 44 S HA -0.205 4.265 4.470 0.001 0.000 0.222 44 S C 1.947 176.479 174.600 -0.113 0.000 1.031 44 S CA 1.031 59.185 58.200 -0.077 0.000 0.993 44 S CB -0.810 62.379 63.200 -0.019 0.000 0.859 44 S HN 0.443 nan 8.310 nan 0.000 0.453 45 L N 0.830 122.002 121.223 -0.085 0.000 2.079 45 L HA -0.047 4.293 4.340 0.001 0.000 0.210 45 L C 2.645 179.426 176.870 -0.149 0.000 1.081 45 L CA 1.350 56.138 54.840 -0.087 0.000 0.752 45 L CB -0.657 41.390 42.059 -0.019 0.000 0.896 45 L HN 0.327 nan 8.230 nan 0.000 0.433 46 I N -0.744 119.734 120.570 -0.154 0.000 2.252 46 I HA -0.254 3.916 4.170 0.001 0.000 0.245 46 I C 2.508 178.419 176.117 -0.343 0.000 1.102 46 I CA 1.393 62.535 61.300 -0.264 0.000 1.385 46 I CB -0.539 37.352 38.000 -0.182 0.000 1.064 46 I HN 0.243 nan 8.210 nan 0.000 0.414 47 T N 0.658 115.093 114.554 -0.198 0.000 2.720 47 T HA -0.184 4.166 4.350 0.001 0.000 0.268 47 T C 1.991 176.499 174.700 -0.319 0.000 1.037 47 T CA 1.194 63.205 62.100 -0.147 0.000 1.144 47 T CB -0.123 68.733 68.868 -0.020 0.000 0.864 47 T HN 0.140 nan 8.240 nan 0.000 0.444 48 K N 0.830 120.953 120.400 -0.462 0.000 2.148 48 K HA 0.027 4.347 4.320 0.001 0.000 0.204 48 K C 2.512 178.631 176.600 -0.802 0.000 1.050 48 K CA 0.756 56.533 56.287 -0.848 0.000 0.942 48 K CB -0.294 31.526 32.500 -1.133 0.000 0.724 48 K HN 0.304 nan 8.250 nan 0.000 0.446 49 Q N 0.331 119.872 119.800 -0.432 0.000 2.002 49 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 49 Q C 2.060 177.960 176.000 -0.167 0.000 0.988 49 Q CA 1.842 57.565 55.803 -0.134 0.000 0.843 49 Q CB -0.317 28.304 28.738 -0.195 0.000 0.908 49 Q HN 0.266 nan 8.270 nan 0.000 0.420 50 A N 0.068 122.660 122.820 -0.380 0.000 1.865 50 A HA -0.267 4.054 4.320 0.001 0.000 0.217 50 A C 1.943 179.352 177.584 -0.292 0.000 1.191 50 A CA 2.147 53.922 52.037 -0.436 0.000 0.623 50 A CB -1.164 17.699 19.000 -0.229 0.000 0.826 50 A HN 0.623 nan 8.150 nan 0.000 0.444 51 H N -1.490 117.398 119.070 -0.303 0.000 2.267 51 H HA -0.259 4.297 4.556 0.001 0.000 0.291 51 H C 1.890 177.269 175.328 0.085 0.000 1.094 51 H CA 2.778 58.679 56.048 -0.246 0.000 1.227 51 H CB -0.367 29.073 29.762 -0.536 0.000 1.351 51 H HN 0.618 nan 8.280 nan 0.000 0.483 52 W N 0.714 121.975 121.300 -0.064 0.000 2.355 52 W HA -0.054 4.606 4.660 0.000 0.000 0.309 52 W C 1.596 178.134 176.519 0.032 0.000 1.206 52 W CA 0.982 58.310 57.345 -0.029 0.000 1.284 52 W CB -0.845 28.643 29.460 0.048 0.000 1.145 52 W HN 0.367 nan 8.180 nan 0.000 0.502 53 N N 0.457 119.310 118.700 0.255 0.000 2.370 53 N HA 0.034 4.775 4.740 0.001 0.000 0.198 53 N C 0.513 176.186 175.510 0.273 0.000 1.156 53 N CA 0.318 53.504 53.050 0.226 0.000 0.839 53 N CB -0.178 38.406 38.487 0.163 0.000 0.989 53 N HN 0.243 nan 8.380 nan 0.000 0.468 54 M N -0.407 119.305 119.600 0.186 0.000 2.359 54 M HA 0.512 4.992 4.480 0.001 0.000 0.322 54 M C -0.320 176.086 176.300 0.178 0.000 1.166 54 M CA -0.280 55.206 55.300 0.310 0.000 1.067 54 M CB 1.440 34.223 32.600 0.306 0.000 1.523 54 M HN -0.245 nan 8.290 nan 0.000 0.467 55 R N -0.017 120.572 120.500 0.148 0.000 2.663 55 R HA 0.818 5.158 4.340 0.001 0.000 0.267 55 R C -0.743 175.572 176.300 0.026 0.000 1.038 55 R CA -0.229 55.808 56.100 -0.105 0.000 0.886 55 R CB 2.309 32.524 30.300 -0.142 0.000 1.249 55 R HN 1.187 nan 8.270 nan 0.000 0.463 56 G N 0.392 109.180 108.800 -0.021 0.000 2.362 56 G HA2 0.235 4.195 3.960 0.001 0.000 0.517 56 G HA3 0.235 4.195 3.960 0.001 0.000 0.517 56 G C -1.120 173.833 174.900 0.090 0.000 1.256 56 G CA -0.584 44.540 45.100 0.040 0.000 1.027 56 G HN 0.774 nan 8.290 nan 0.000 0.491 57 A N -0.355 122.507 122.820 0.070 0.000 2.531 57 A HA 0.523 4.843 4.320 0.001 0.000 0.236 57 A C 1.367 179.003 177.584 0.087 0.000 1.062 57 A CA 1.657 53.733 52.037 0.066 0.000 0.760 57 A CB -0.440 18.584 19.000 0.039 0.000 0.995 57 A HN 2.322 nan 8.150 nan 0.000 0.501 58 N N 0.254 118.996 118.700 0.070 0.000 2.741 58 N HA -0.248 4.492 4.740 0.001 0.000 0.251 58 N C 0.538 176.088 175.510 0.066 0.000 1.112 58 N CA 0.843 53.916 53.050 0.038 0.000 0.750 58 N CB -1.172 37.318 38.487 0.005 0.000 1.119 58 N HN 0.796 nan 8.380 nan 0.000 0.561 59 F N 0.992 120.935 119.950 -0.011 0.000 2.000 59 F HA -0.265 4.262 4.527 0.001 0.000 0.296 59 F C 2.241 178.041 175.800 -0.001 0.000 1.159 59 F CA 2.060 60.056 58.000 -0.006 0.000 1.183 59 F CB -0.560 38.420 39.000 -0.032 0.000 0.959 59 F HN 0.175 nan 8.300 nan 0.000 0.490 60 I N 1.418 121.631 120.570 -0.595 0.000 2.074 60 I HA -0.357 3.813 4.170 0.001 0.000 0.238 60 I C 2.526 178.415 176.117 -0.380 0.000 1.037 60 I CA 1.975 62.862 61.300 -0.687 0.000 1.301 60 I CB -1.369 36.494 38.000 -0.227 0.000 1.016 60 I HN 0.386 nan 8.210 nan 0.000 0.400 61 A N -0.514 122.173 122.820 -0.220 0.000 1.903 61 A HA -0.232 4.088 4.320 0.001 0.000 0.219 61 A C 2.391 179.844 177.584 -0.218 0.000 1.191 61 A CA 2.780 54.705 52.037 -0.188 0.000 0.638 61 A CB -1.444 17.465 19.000 -0.151 0.000 0.823 61 A HN 0.401 nan 8.150 nan 0.000 0.451 62 V N -0.208 119.586 119.914 -0.201 0.000 2.307 62 V HA -0.278 3.842 4.120 0.001 0.000 0.245 62 V C 2.499 178.475 176.094 -0.197 0.000 1.045 62 V CA 2.113 64.305 62.300 -0.181 0.000 1.024 62 V CB -1.095 30.677 31.823 -0.085 0.000 0.651 62 V HN 0.822 nan 8.190 nan 0.000 0.449 63 H N 0.816 119.664 119.070 -0.370 0.000 2.289 63 H HA -0.245 4.311 4.556 0.001 0.000 0.294 63 H C 2.312 177.554 175.328 -0.145 0.000 1.095 63 H CA 2.569 58.416 56.048 -0.335 0.000 1.256 63 H CB 0.078 29.309 29.762 -0.885 0.000 1.359 63 H HN 0.574 nan 8.280 nan 0.000 0.487 64 E N 0.130 120.218 120.200 -0.187 0.000 2.106 64 E HA -0.156 4.195 4.350 0.001 0.000 0.192 64 E C 2.560 178.957 176.600 -0.339 0.000 0.984 64 E CA 0.797 57.068 56.400 -0.214 0.000 0.806 64 E CB -0.121 29.497 29.700 -0.137 0.000 0.750 64 E HN 0.486 nan 8.360 nan 0.000 0.458 65 M N 0.882 120.256 119.600 -0.377 0.000 2.108 65 M HA -0.204 4.276 4.480 0.001 0.000 0.261 65 M C 1.761 177.495 176.300 -0.942 0.000 1.066 65 M CA 1.295 56.250 55.300 -0.575 0.000 1.107 65 M CB 0.074 32.368 32.600 -0.509 0.000 1.356 65 M HN 0.105 nan 8.290 nan 0.000 0.406 66 L N 0.530 121.339 121.223 -0.690 0.000 2.042 66 L HA -0.248 4.093 4.340 0.001 0.000 0.210 66 L C 2.185 178.702 176.870 -0.588 0.000 1.076 66 L CA 1.866 56.340 54.840 -0.611 0.000 0.749 66 L CB -1.960 39.918 42.059 -0.301 0.000 0.893 66 L HN 0.369 nan 8.230 nan 0.000 0.432 67 D N -0.217 119.816 120.400 -0.613 0.000 2.133 67 D HA -0.163 4.477 4.640 0.001 0.000 0.195 67 D C 2.098 178.165 176.300 -0.387 0.000 0.997 67 D CA 1.476 55.142 54.000 -0.556 0.000 0.840 67 D CB -0.055 40.443 40.800 -0.502 0.000 0.947 67 D HN 0.370 nan 8.370 nan 0.000 0.452 68 G N 0.220 108.758 108.800 -0.435 0.000 2.491 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 68 G C 1.458 176.219 174.900 -0.232 0.000 1.180 68 G CA 0.645 45.548 45.100 -0.327 0.000 0.774 68 G HN 0.179 nan 8.290 nan 0.000 0.562 69 F N 0.831 120.518 119.950 -0.438 0.000 2.095 69 F HA 0.002 4.529 4.527 0.000 0.000 0.298 69 F C 2.664 178.371 175.800 -0.156 0.000 1.104 69 F CA 1.044 58.701 58.000 -0.571 0.000 1.232 69 F CB -1.107 37.545 39.000 -0.580 0.000 0.987 69 F HN 0.066 nan 8.300 nan 0.000 0.475 70 R N 0.016 120.531 120.500 0.025 0.000 2.119 70 R HA -0.194 4.146 4.340 0.001 0.000 0.246 70 R C 2.123 178.435 176.300 0.020 0.000 1.146 70 R CA 2.225 58.318 56.100 -0.012 0.000 0.962 70 R CB -0.615 29.588 30.300 -0.161 0.000 0.863 70 R HN 0.256 nan 8.270 nan 0.000 0.442 71 T N 0.363 114.910 114.554 -0.011 0.000 2.708 71 T HA -0.146 4.205 4.350 0.001 0.000 0.266 71 T C 1.768 176.507 174.700 0.065 0.000 1.037 71 T CA 1.540 63.644 62.100 0.007 0.000 1.146 71 T CB -0.309 68.546 68.868 -0.020 0.000 0.865 71 T HN 0.486 nan 8.240 nan 0.000 0.435 72 A N 1.051 123.963 122.820 0.153 0.000 1.902 72 A HA -0.010 4.311 4.320 0.001 0.000 0.217 72 A C 2.199 179.944 177.584 0.270 0.000 1.181 72 A CA 1.136 53.303 52.037 0.217 0.000 0.623 72 A CB -0.791 18.535 19.000 0.543 0.000 0.818 72 A HN 0.333 nan 8.150 nan 0.000 0.443 73 L N -0.023 121.424 121.223 0.375 0.000 2.012 73 L HA -0.173 4.167 4.340 0.001 0.000 0.210 73 L C 2.417 179.465 176.870 0.297 0.000 1.073 73 L CA 1.725 56.809 54.840 0.406 0.000 0.748 73 L CB -0.744 41.471 42.059 0.261 0.000 0.891 73 L HN 0.434 nan 8.230 nan 0.000 0.431 74 I N -1.906 118.757 120.570 0.154 0.000 2.286 74 I HA -0.365 3.806 4.170 0.001 0.000 0.248 74 I C 2.770 178.912 176.117 0.042 0.000 1.115 74 I CA 1.060 62.412 61.300 0.087 0.000 1.392 74 I CB -0.493 37.531 38.000 0.041 0.000 1.065 74 I HN 0.442 nan 8.210 nan 0.000 0.418 75 C N 0.878 120.175 119.300 -0.005 0.000 2.436 75 C HA -0.201 4.259 4.460 0.001 0.000 0.277 75 C C 2.956 177.883 174.990 -0.105 0.000 1.241 75 C CA 1.153 60.115 59.018 -0.093 0.000 1.721 75 C CB -1.134 26.496 27.740 -0.184 0.000 2.043 75 C HN 0.469 nan 8.230 nan 0.000 0.472 76 H N 0.393 119.480 119.070 0.028 0.000 2.293 76 H HA -0.117 4.439 4.556 0.001 0.000 0.300 76 H C 2.309 177.531 175.328 -0.177 0.000 1.082 76 H CA 1.983 57.991 56.048 -0.065 0.000 1.308 76 H CB -1.152 28.600 29.762 -0.016 0.000 1.375 76 H HN 0.573 nan 8.280 nan 0.000 0.495 77 L N 0.548 121.771 121.223 -0.001 0.000 1.965 77 L HA -0.309 4.032 4.340 0.001 0.000 0.226 77 L C 2.652 179.477 176.870 -0.076 0.000 1.083 77 L CA 2.182 56.967 54.840 -0.090 0.000 0.790 77 L CB -0.622 41.481 42.059 0.074 0.000 0.898 77 L HN 0.268 nan 8.230 nan 0.000 0.439 78 A N -1.145 121.658 122.820 -0.029 0.000 1.940 78 A HA -0.243 4.077 4.320 0.001 0.000 0.219 78 A C 2.193 179.751 177.584 -0.044 0.000 1.176 78 A CA 2.493 54.511 52.037 -0.031 0.000 0.631 78 A CB -1.232 17.756 19.000 -0.020 0.000 0.814 78 A HN 0.640 nan 8.150 nan 0.000 0.446 79 T N 0.142 114.668 114.554 -0.048 0.000 2.720 79 T HA -0.184 4.166 4.350 0.001 0.000 0.268 79 T C 1.945 176.608 174.700 -0.061 0.000 1.037 79 T CA 1.857 63.930 62.100 -0.045 0.000 1.144 79 T CB -0.333 68.518 68.868 -0.028 0.000 0.864 79 T HN 0.489 nan 8.240 nan 0.000 0.444 80 M N 0.923 120.466 119.600 -0.096 0.000 2.086 80 M HA -0.040 4.440 4.480 0.001 0.000 0.261 80 M C 2.909 179.157 176.300 -0.086 0.000 1.067 80 M CA 1.638 56.867 55.300 -0.118 0.000 1.116 80 M CB -0.570 31.907 32.600 -0.205 0.000 1.348 80 M HN 0.306 nan 8.290 nan 0.000 0.407 81 A N 0.426 123.200 122.820 -0.077 0.000 1.908 81 A HA -0.211 4.110 4.320 0.001 0.000 0.218 81 A C 1.935 179.494 177.584 -0.041 0.000 1.181 81 A CA 1.960 53.966 52.037 -0.052 0.000 0.627 81 A CB -0.793 18.184 19.000 -0.038 0.000 0.818 81 A HN 0.562 nan 8.150 nan 0.000 0.445 82 E N -1.178 118.998 120.200 -0.041 0.000 2.110 82 E HA -0.217 4.133 4.350 0.001 0.000 0.193 82 E C 2.300 178.878 176.600 -0.037 0.000 0.988 82 E CA 1.196 57.576 56.400 -0.034 0.000 0.804 82 E CB -0.121 29.560 29.700 -0.032 0.000 0.745 82 E HN 0.467 nan 8.360 nan 0.000 0.458 83 R N 1.244 121.718 120.500 -0.043 0.000 2.081 83 R HA -0.083 4.258 4.340 0.001 0.000 0.235 83 R C 1.960 178.236 176.300 -0.041 0.000 1.131 83 R CA 1.623 57.697 56.100 -0.043 0.000 0.960 83 R CB -0.687 29.584 30.300 -0.048 0.000 0.856 83 R HN 0.140 nan 8.270 nan 0.000 0.436 84 A N -0.286 122.509 122.820 -0.042 0.000 1.877 84 A HA -0.102 4.218 4.320 0.001 0.000 0.216 84 A C 2.320 179.885 177.584 -0.031 0.000 1.186 84 A CA 1.827 53.842 52.037 -0.036 0.000 0.620 84 A CB -0.808 18.171 19.000 -0.036 0.000 0.822 84 A HN 0.178 nan 8.150 nan 0.000 0.443 85 V N 0.008 119.904 119.914 -0.030 0.000 2.490 85 V HA -0.303 3.817 4.120 0.001 0.000 0.250 85 V C 2.571 178.646 176.094 -0.032 0.000 1.061 85 V CA 2.188 64.473 62.300 -0.026 0.000 1.064 85 V CB -0.908 30.901 31.823 -0.023 0.000 0.670 85 V HN 0.645 nan 8.190 nan 0.000 0.461 86 Q N -0.420 119.358 119.800 -0.036 0.000 2.167 86 Q HA -0.050 4.290 4.340 0.001 0.000 0.202 86 Q C 1.863 177.832 176.000 -0.051 0.000 0.970 86 Q CA 1.139 56.916 55.803 -0.043 0.000 0.855 86 Q CB -0.111 28.602 28.738 -0.041 0.000 0.911 86 Q HN 0.534 nan 8.270 nan 0.000 0.438 87 L N -0.565 120.632 121.223 -0.044 0.000 2.627 87 L HA 0.161 4.502 4.340 0.001 0.000 0.232 87 L C 0.909 177.755 176.870 -0.040 0.000 1.150 87 L CA 0.336 55.150 54.840 -0.044 0.000 0.917 87 L CB -0.112 41.925 42.059 -0.036 0.000 1.104 87 L HN 0.425 nan 8.230 nan 0.000 0.445 88 G N -0.424 108.352 108.800 -0.039 0.000 2.157 88 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 88 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 88 G C 0.531 175.422 174.900 -0.014 0.000 0.979 88 G CA -0.137 44.947 45.100 -0.028 0.000 0.650 88 G HN 0.515 nan 8.290 nan 0.000 0.529 89 G N -1.376 107.414 108.800 -0.017 0.000 2.525 89 G HA2 0.632 4.592 3.960 0.001 0.000 0.287 89 G HA3 0.632 4.592 3.960 0.001 0.000 0.287 89 G C -0.475 174.419 174.900 -0.010 0.000 1.350 89 G CA 0.042 45.135 45.100 -0.012 0.000 1.039 89 G HN 0.988 nan 8.290 nan 0.000 0.513 90 V N 0.651 120.561 119.914 -0.008 0.000 2.409 90 V HA 0.561 4.682 4.120 0.001 0.000 0.290 90 V C 0.529 176.619 176.094 -0.008 0.000 1.017 90 V CA -0.813 61.484 62.300 -0.006 0.000 0.841 90 V CB 0.890 32.712 31.823 -0.001 0.000 1.003 90 V HN 1.058 nan 8.190 nan 0.000 0.426 91 A N 6.623 129.437 122.820 -0.010 0.000 2.520 91 A HA 0.589 4.909 4.320 0.001 0.000 0.245 91 A C -0.342 177.239 177.584 -0.005 0.000 1.072 91 A CA 0.207 52.237 52.037 -0.012 0.000 0.761 91 A CB -0.025 18.966 19.000 -0.015 0.000 1.004 91 A HN 0.809 nan 8.150 nan 0.000 0.499 92 L N 3.051 124.272 121.223 -0.003 0.000 2.294 92 L HA 0.600 4.940 4.340 0.001 0.000 0.283 92 L C 0.926 177.801 176.870 0.007 0.000 1.015 92 L CA -0.080 54.762 54.840 0.003 0.000 0.831 92 L CB 1.864 43.925 42.059 0.004 0.000 1.217 92 L HN 0.877 nan 8.230 nan 0.000 0.420 93 G N 0.654 109.460 108.800 0.011 0.000 4.908 93 G HA2 0.098 4.058 3.960 0.001 0.000 0.267 93 G HA3 0.098 4.058 3.960 0.001 0.000 0.267 93 G C 0.208 175.120 174.900 0.019 0.000 0.958 93 G CA -0.053 45.057 45.100 0.016 0.000 0.743 93 G HN 0.501 nan 8.290 nan 0.000 0.410 94 T N -3.010 111.555 114.554 0.018 0.000 2.904 94 T HA 0.350 4.700 4.350 0.001 0.000 0.290 94 T C 1.504 176.218 174.700 0.023 0.000 1.018 94 T CA 0.589 62.701 62.100 0.020 0.000 1.075 94 T CB 1.960 70.838 68.868 0.017 0.000 0.986 94 T HN -0.042 nan 8.240 nan 0.000 0.523 95 T N 1.019 115.589 114.554 0.026 0.000 2.759 95 T HA -0.187 4.164 4.350 0.001 0.000 0.269 95 T C 1.948 176.665 174.700 0.027 0.000 1.042 95 T CA 1.833 63.950 62.100 0.029 0.000 1.140 95 T CB -0.498 68.390 68.868 0.032 0.000 0.864 95 T HN 0.693 nan 8.240 nan 0.000 0.455 96 Q N 0.660 120.474 119.800 0.024 0.000 2.030 96 Q HA -0.061 4.279 4.340 0.001 0.000 0.204 96 Q C 2.526 178.539 176.000 0.021 0.000 0.986 96 Q CA 1.436 57.252 55.803 0.022 0.000 0.843 96 Q CB -1.333 27.416 28.738 0.018 0.000 0.904 96 Q HN 0.505 nan 8.270 nan 0.000 0.420 97 V N 1.948 121.874 119.914 0.020 0.000 2.332 97 V HA -0.239 3.882 4.120 0.001 0.000 0.248 97 V C 2.532 178.639 176.094 0.022 0.000 1.055 97 V CA 1.391 63.703 62.300 0.019 0.000 1.038 97 V CB -0.598 31.235 31.823 0.017 0.000 0.651 97 V HN 0.243 nan 8.190 nan 0.000 0.450 98 I N 0.632 121.217 120.570 0.025 0.000 2.127 98 I HA -0.243 3.927 4.170 0.001 0.000 0.241 98 I C 2.484 178.618 176.117 0.028 0.000 1.075 98 I CA 1.823 63.140 61.300 0.028 0.000 1.334 98 I CB -1.670 36.348 38.000 0.031 0.000 1.040 98 I HN 0.409 nan 8.210 nan 0.000 0.405 99 N N 1.386 120.103 118.700 0.029 0.000 2.037 99 N HA -0.211 4.529 4.740 0.001 0.000 0.196 99 N C 2.054 177.580 175.510 0.026 0.000 1.034 99 N CA 2.464 55.532 53.050 0.030 0.000 0.861 99 N CB -0.130 38.375 38.487 0.030 0.000 1.039 99 N HN 0.496 nan 8.380 nan 0.000 0.427 100 S N -0.775 114.939 115.700 0.023 0.000 2.406 100 S HA 0.055 4.526 4.470 0.001 0.000 0.228 100 S C 1.576 176.187 174.600 0.019 0.000 1.020 100 S CA 0.639 58.851 58.200 0.020 0.000 0.965 100 S CB -0.029 63.181 63.200 0.017 0.000 0.798 100 S HN 0.272 nan 8.310 nan 0.000 0.488 101 K N 1.186 121.598 120.400 0.020 0.000 2.358 101 K HA 0.161 4.481 4.320 0.001 0.000 0.197 101 K C 0.410 177.022 176.600 0.021 0.000 1.025 101 K CA 0.054 56.353 56.287 0.019 0.000 1.104 101 K CB 0.463 32.974 32.500 0.018 0.000 0.855 101 K HN 0.387 nan 8.250 nan 0.000 0.531 102 T N 2.916 117.484 114.554 0.023 0.000 2.888 102 T HA 0.103 4.453 4.350 0.001 0.000 0.301 102 T C -1.688 173.024 174.700 0.020 0.000 1.001 102 T CA -1.331 60.783 62.100 0.023 0.000 1.147 102 T CB 0.875 69.758 68.868 0.026 0.000 0.931 102 T HN 0.038 nan 8.240 nan 0.000 0.541 103 P HA 0.244 nan 4.420 nan 0.000 0.257 103 P C -0.394 176.914 177.300 0.013 0.000 1.325 103 P CA -0.010 63.099 63.100 0.013 0.000 0.850 103 P CB 0.099 31.805 31.700 0.010 0.000 1.324 104 L N 0.645 121.879 121.223 0.018 0.000 2.287 104 L HA 0.364 4.705 4.340 0.001 0.000 0.287 104 L C 0.821 177.719 176.870 0.047 0.000 1.022 104 L CA -1.071 53.786 54.840 0.028 0.000 0.814 104 L CB 1.613 43.685 42.059 0.021 0.000 1.217 104 L HN -0.130 nan 8.230 nan 0.000 0.420 105 K N 3.029 123.457 120.400 0.047 0.000 2.473 105 K HA -0.028 4.292 4.320 0.001 0.000 0.277 105 K C 0.424 177.066 176.600 0.071 0.000 1.052 105 K CA 0.028 56.343 56.287 0.046 0.000 1.114 105 K CB 0.560 33.078 32.500 0.031 0.000 0.869 105 K HN 0.600 nan 8.250 nan 0.000 0.481 106 S N 3.867 119.606 115.700 0.065 0.000 2.643 106 S HA -0.190 4.280 4.470 0.001 0.000 0.310 106 S C -0.587 174.082 174.600 0.116 0.000 1.253 106 S CA -0.108 58.148 58.200 0.092 0.000 1.047 106 S CB -0.001 63.239 63.200 0.066 0.000 0.767 106 S HN 0.484 nan 8.310 nan 0.000 0.498 107 Y N 6.797 127.126 120.300 0.048 0.000 2.335 107 Y HA 0.367 4.918 4.550 0.001 0.000 0.331 107 Y C -1.598 174.339 175.900 0.061 0.000 1.094 107 Y CA -1.912 56.226 58.100 0.063 0.000 1.253 107 Y CB 0.693 39.203 38.460 0.083 0.000 1.203 107 Y HN 0.545 nan 8.280 nan 0.000 0.508 108 P HA -0.013 nan 4.420 nan 0.000 0.268 108 P C -0.164 177.141 177.300 0.009 0.000 1.204 108 P CA 0.404 63.401 63.100 -0.170 0.000 0.768 108 P CB 1.009 32.527 31.700 -0.304 0.000 0.842 109 L N 1.804 123.054 121.223 0.045 0.000 2.667 109 L HA 0.097 4.437 4.340 0.001 0.000 0.232 109 L C 1.448 178.326 176.870 0.013 0.000 1.138 109 L CA 0.258 55.150 54.840 0.087 0.000 0.921 109 L CB -0.279 41.835 42.059 0.092 0.000 1.180 109 L HN 0.424 nan 8.230 nan 0.000 0.487 110 D N 0.778 121.158 120.400 -0.034 0.000 2.417 110 D HA 0.055 4.695 4.640 0.001 0.000 0.207 110 D C 0.880 177.118 176.300 -0.104 0.000 1.075 110 D CA -0.101 53.870 54.000 -0.049 0.000 0.851 110 D CB 0.374 41.162 40.800 -0.021 0.000 0.976 110 D HN 0.337 nan 8.370 nan 0.000 0.505 111 I N -1.559 118.906 120.570 -0.174 0.000 3.079 111 I HA 0.233 4.403 4.170 0.001 0.000 0.295 111 I C 0.992 176.938 176.117 -0.284 0.000 1.094 111 I CA -0.514 60.645 61.300 -0.236 0.000 1.295 111 I CB 0.670 38.413 38.000 -0.427 0.000 1.443 111 I HN -0.158 nan 8.210 nan 0.000 0.607 112 H N 0.408 119.466 119.070 -0.020 0.000 1.829 112 H HA 0.106 4.662 4.556 0.000 0.000 0.154 112 H C 0.045 175.475 175.328 0.171 0.000 0.995 112 H CA -0.263 55.893 56.048 0.179 0.000 0.966 112 H CB -0.083 29.738 29.762 0.097 0.000 0.844 112 H HN 0.681 nan 8.280 nan 0.000 0.340 113 N N 2.090 120.899 118.700 0.181 0.000 2.131 113 N HA -0.110 4.630 4.740 0.001 0.000 0.276 113 N C 1.479 177.099 175.510 0.183 0.000 1.295 113 N CA 0.296 53.424 53.050 0.130 0.000 0.818 113 N CB 0.842 39.361 38.487 0.054 0.000 1.049 113 N HN -0.047 nan 8.380 nan 0.000 0.484 114 V N 2.938 122.975 119.914 0.206 0.000 2.252 114 V HA -0.306 3.814 4.120 0.001 0.000 0.249 114 V C 2.171 178.370 176.094 0.175 0.000 1.056 114 V CA 1.727 64.168 62.300 0.235 0.000 1.022 114 V CB -0.547 31.393 31.823 0.194 0.000 0.641 114 V HN 0.772 nan 8.190 nan 0.000 0.445 115 Q N -0.746 119.120 119.800 0.109 0.000 2.368 115 Q HA -0.201 4.139 4.340 0.001 0.000 0.210 115 Q C 1.840 177.877 176.000 0.061 0.000 0.982 115 Q CA 1.317 57.164 55.803 0.074 0.000 0.884 115 Q CB -0.395 28.372 28.738 0.049 0.000 0.933 115 Q HN 0.677 nan 8.270 nan 0.000 0.460 116 D N -0.506 119.921 120.400 0.045 0.000 2.113 116 D HA -0.096 4.545 4.640 0.001 0.000 0.206 116 D C 1.805 178.109 176.300 0.007 0.000 0.979 116 D CA 0.801 54.784 54.000 -0.029 0.000 0.862 116 D CB -0.268 40.454 40.800 -0.130 0.000 1.013 116 D HN 0.302 nan 8.370 nan 0.000 0.455 117 H N 0.163 119.304 119.070 0.119 0.000 2.394 117 H HA -0.135 4.421 4.556 0.001 0.000 0.297 117 H C 2.169 177.605 175.328 0.180 0.000 1.113 117 H CA 0.664 56.837 56.048 0.208 0.000 1.277 117 H CB -0.238 29.669 29.762 0.241 0.000 1.370 117 H HN 0.085 nan 8.280 nan 0.000 0.506 118 L N 1.282 122.645 121.223 0.233 0.000 2.017 118 L HA -0.163 4.177 4.340 0.001 0.000 0.208 118 L C 2.350 179.290 176.870 0.117 0.000 1.073 118 L CA 1.678 56.605 54.840 0.145 0.000 0.745 118 L CB -0.422 41.696 42.059 0.098 0.000 0.894 118 L HN 0.095 nan 8.230 nan 0.000 0.432 119 K N -1.068 119.389 120.400 0.095 0.000 2.025 119 K HA -0.207 4.114 4.320 0.001 0.000 0.207 119 K C 2.063 178.716 176.600 0.089 0.000 1.049 119 K CA 1.369 57.698 56.287 0.071 0.000 0.933 119 K CB -0.103 32.419 32.500 0.037 0.000 0.714 119 K HN 0.130 nan 8.250 nan 0.000 0.438 120 E N 1.231 121.489 120.200 0.096 0.000 2.085 120 E HA -0.139 4.211 4.350 0.001 0.000 0.194 120 E C 1.832 178.588 176.600 0.259 0.000 0.994 120 E CA 1.094 57.559 56.400 0.107 0.000 0.801 120 E CB -0.119 29.567 29.700 -0.023 0.000 0.743 120 E HN 0.166 nan 8.360 nan 0.000 0.453 121 L N -0.309 121.116 121.223 0.336 0.000 2.017 121 L HA -0.180 4.161 4.340 0.001 0.000 0.208 121 L C 2.495 179.526 176.870 0.268 0.000 1.073 121 L CA 1.138 56.184 54.840 0.342 0.000 0.745 121 L CB -0.638 41.554 42.059 0.222 0.000 0.894 121 L HN 0.203 nan 8.230 nan 0.000 0.432 122 A N -0.001 122.908 122.820 0.149 0.000 1.927 122 A HA -0.290 4.030 4.320 0.001 0.000 0.220 122 A C 1.922 179.596 177.584 0.150 0.000 1.185 122 A CA 2.314 54.419 52.037 0.114 0.000 0.639 122 A CB -0.630 18.418 19.000 0.080 0.000 0.820 122 A HN 0.397 nan 8.150 nan 0.000 0.451 123 D N -0.598 119.884 120.400 0.137 0.000 2.078 123 D HA -0.132 4.508 4.640 0.001 0.000 0.193 123 D C 2.244 178.616 176.300 0.120 0.000 0.990 123 D CA 1.190 55.255 54.000 0.107 0.000 0.827 123 D CB -0.356 40.493 40.800 0.082 0.000 0.975 123 D HN 0.260 nan 8.370 nan 0.000 0.451 124 R N 0.153 120.749 120.500 0.159 0.000 2.096 124 R HA -0.171 4.169 4.340 0.001 0.000 0.240 124 R C 2.433 178.769 176.300 0.060 0.000 1.139 124 R CA 0.930 57.101 56.100 0.117 0.000 0.952 124 R CB -1.329 29.071 30.300 0.168 0.000 0.854 124 R HN 0.390 nan 8.270 nan 0.000 0.436 125 Y N 1.064 121.360 120.300 -0.007 0.000 2.181 125 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 125 Y C 2.602 178.467 175.900 -0.060 0.000 1.146 125 Y CA 1.386 59.453 58.100 -0.056 0.000 1.164 125 Y CB -0.620 37.815 38.460 -0.042 0.000 0.982 125 Y HN 0.149 nan 8.280 nan 0.000 0.515 126 A N 0.052 122.951 122.820 0.132 0.000 1.940 126 A HA -0.186 4.134 4.320 0.001 0.000 0.219 126 A C 2.270 179.862 177.584 0.014 0.000 1.176 126 A CA 1.798 53.873 52.037 0.064 0.000 0.631 126 A CB -1.038 18.001 19.000 0.066 0.000 0.814 126 A HN 0.485 nan 8.150 nan 0.000 0.446 127 I N -0.435 120.138 120.570 0.005 0.000 2.099 127 I HA -0.242 3.928 4.170 0.001 0.000 0.239 127 I C 2.389 178.476 176.117 -0.050 0.000 1.066 127 I CA 1.549 62.839 61.300 -0.016 0.000 1.324 127 I CB -0.484 37.508 38.000 -0.012 0.000 1.037 127 I HN 0.178 nan 8.210 nan 0.000 0.401 128 V N 1.093 120.940 119.914 -0.111 0.000 2.295 128 V HA -0.292 3.829 4.120 0.001 0.000 0.246 128 V C 2.728 178.734 176.094 -0.147 0.000 1.049 128 V CA 1.936 64.127 62.300 -0.181 0.000 1.024 128 V CB -1.232 30.345 31.823 -0.411 0.000 0.648 128 V HN 0.502 nan 8.190 nan 0.000 0.447 129 A N 0.662 123.401 122.820 -0.134 0.000 1.873 129 A HA -0.319 4.001 4.320 0.001 0.000 0.218 129 A C 2.079 179.632 177.584 -0.052 0.000 1.193 129 A CA 2.607 54.589 52.037 -0.091 0.000 0.629 129 A CB -0.975 18.000 19.000 -0.040 0.000 0.826 129 A HN 0.707 nan 8.150 nan 0.000 0.447 130 N N -0.628 118.053 118.700 -0.032 0.000 2.058 130 N HA -0.179 4.561 4.740 0.001 0.000 0.191 130 N C 1.685 177.185 175.510 -0.017 0.000 1.037 130 N CA 1.107 54.145 53.050 -0.020 0.000 0.848 130 N CB -0.249 38.232 38.487 -0.010 0.000 1.021 130 N HN 0.543 nan 8.380 nan 0.000 0.422 131 D N 1.169 121.560 120.400 -0.014 0.000 2.106 131 D HA -0.150 4.490 4.640 0.001 0.000 0.191 131 D C 1.927 178.231 176.300 0.007 0.000 0.997 131 D CA 0.769 54.768 54.000 -0.002 0.000 0.834 131 D CB -0.444 40.358 40.800 0.003 0.000 0.956 131 D HN 0.012 nan 8.370 nan 0.000 0.448 132 V N 0.631 120.557 119.914 0.019 0.000 2.490 132 V HA -0.190 3.931 4.120 0.001 0.000 0.250 132 V C 2.649 178.741 176.094 -0.003 0.000 1.061 132 V CA 2.270 64.592 62.300 0.038 0.000 1.064 132 V CB -0.460 31.430 31.823 0.111 0.000 0.670 132 V HN 0.187 nan 8.190 nan 0.000 0.461 133 R N -0.542 119.947 120.500 -0.019 0.000 2.148 133 R HA -0.117 4.223 4.340 0.001 0.000 0.227 133 R C 2.258 178.543 176.300 -0.025 0.000 1.103 133 R CA 1.243 57.325 56.100 -0.031 0.000 0.983 133 R CB -0.046 30.233 30.300 -0.036 0.000 0.874 133 R HN 0.397 nan 8.270 nan 0.000 0.451 134 K N 0.097 120.486 120.400 -0.017 0.000 2.044 134 K HA 0.043 4.363 4.320 0.001 0.000 0.204 134 K C 2.027 178.618 176.600 -0.015 0.000 1.049 134 K CA 1.174 57.452 56.287 -0.015 0.000 0.945 134 K CB -0.552 31.942 32.500 -0.011 0.000 0.724 134 K HN 0.190 nan 8.250 nan 0.000 0.440 135 A N 2.037 124.850 122.820 -0.012 0.000 2.042 135 A HA -0.186 4.134 4.320 0.001 0.000 0.222 135 A C 2.238 179.808 177.584 -0.023 0.000 1.167 135 A CA 1.344 53.373 52.037 -0.014 0.000 0.649 135 A CB -0.864 18.130 19.000 -0.009 0.000 0.809 135 A HN 0.244 nan 8.150 nan 0.000 0.457 136 I N -0.617 119.937 120.570 -0.026 0.000 2.127 136 I HA -0.232 3.938 4.170 0.001 0.000 0.241 136 I C 2.637 178.738 176.117 -0.027 0.000 1.075 136 I CA 1.448 62.729 61.300 -0.032 0.000 1.334 136 I CB -0.761 37.217 38.000 -0.036 0.000 1.040 136 I HN 0.402 nan 8.210 nan 0.000 0.405 137 G N -0.369 108.417 108.800 -0.024 0.000 2.598 137 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 137 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 137 G C 1.502 176.391 174.900 -0.018 0.000 1.131 137 G CA 0.229 45.317 45.100 -0.021 0.000 0.785 137 G HN 0.453 nan 8.290 nan 0.000 0.539 138 E N 0.133 120.322 120.200 -0.018 0.000 2.371 138 E HA 0.288 4.638 4.350 0.001 0.000 0.194 138 E C 1.251 177.841 176.600 -0.017 0.000 1.012 138 E CA -0.088 56.302 56.400 -0.016 0.000 0.860 138 E CB 0.063 29.755 29.700 -0.014 0.000 0.811 138 E HN 0.288 nan 8.360 nan 0.000 0.502 139 A N 1.241 124.048 122.820 -0.021 0.000 2.354 139 A HA 0.159 4.479 4.320 0.001 0.000 0.281 139 A C 0.462 178.033 177.584 -0.022 0.000 1.174 139 A CA -0.299 51.724 52.037 -0.024 0.000 0.828 139 A CB 0.511 19.493 19.000 -0.030 0.000 1.099 139 A HN 0.137 nan 8.150 nan 0.000 0.516 140 K N 1.237 121.625 120.400 -0.020 0.000 2.305 140 K HA -0.033 4.287 4.320 0.001 0.000 0.199 140 K C -0.045 176.543 176.600 -0.019 0.000 1.047 140 K CA 0.526 56.803 56.287 -0.018 0.000 0.976 140 K CB 0.149 32.640 32.500 -0.015 0.000 0.765 140 K HN 0.773 nan 8.250 nan 0.000 0.474 141 D N 1.711 122.098 120.400 -0.022 0.000 2.336 141 D HA -0.023 4.617 4.640 0.001 0.000 0.249 141 D C 0.441 176.726 176.300 -0.024 0.000 1.213 141 D CA 0.003 53.989 54.000 -0.023 0.000 0.870 141 D CB 0.662 41.446 40.800 -0.026 0.000 1.076 141 D HN -0.006 nan 8.370 nan 0.000 0.483 142 D N 3.409 123.796 120.400 -0.022 0.000 2.160 142 D HA -0.228 4.412 4.640 0.001 0.000 0.189 142 D C 1.027 177.313 176.300 -0.024 0.000 1.003 142 D CA 1.313 55.300 54.000 -0.022 0.000 0.846 142 D CB 0.073 40.862 40.800 -0.019 0.000 0.949 142 D HN 0.560 nan 8.370 nan 0.000 0.446 143 D N 0.170 120.555 120.400 -0.025 0.000 2.126 143 D HA -0.129 4.512 4.640 0.001 0.000 0.190 143 D C 2.135 178.417 176.300 -0.031 0.000 1.001 143 D CA 1.607 55.591 54.000 -0.026 0.000 0.841 143 D CB -0.774 40.010 40.800 -0.027 0.000 0.949 143 D HN 0.197 nan 8.370 nan 0.000 0.446 144 T N 0.648 115.182 114.554 -0.034 0.000 2.759 144 T HA -0.140 4.211 4.350 0.001 0.000 0.269 144 T C 1.978 176.651 174.700 -0.044 0.000 1.042 144 T CA 1.528 63.603 62.100 -0.042 0.000 1.140 144 T CB -0.347 68.496 68.868 -0.042 0.000 0.864 144 T HN 0.238 nan 8.240 nan 0.000 0.455 145 A N 1.581 124.379 122.820 -0.037 0.000 1.902 145 A HA -0.174 4.147 4.320 0.001 0.000 0.217 145 A C 2.098 179.658 177.584 -0.040 0.000 1.181 145 A CA 2.132 54.147 52.037 -0.037 0.000 0.623 145 A CB -0.922 18.059 19.000 -0.031 0.000 0.818 145 A HN 0.525 nan 8.150 nan 0.000 0.443 146 D N -0.292 120.088 120.400 -0.034 0.000 2.097 146 D HA -0.139 4.501 4.640 0.001 0.000 0.195 146 D C 1.765 178.046 176.300 -0.033 0.000 0.989 146 D CA 1.541 55.523 54.000 -0.030 0.000 0.827 146 D CB -0.211 40.575 40.800 -0.023 0.000 0.966 146 D HN 0.475 nan 8.370 nan 0.000 0.456 147 I N 0.116 120.665 120.570 -0.035 0.000 2.151 147 I HA -0.297 3.874 4.170 0.001 0.000 0.243 147 I C 2.311 178.387 176.117 -0.069 0.000 1.080 147 I CA 0.890 62.168 61.300 -0.037 0.000 1.339 147 I CB -0.296 37.674 38.000 -0.050 0.000 1.039 147 I HN 0.179 nan 8.210 nan 0.000 0.409 148 L N -0.229 120.944 121.223 -0.084 0.000 2.093 148 L HA -0.177 4.163 4.340 0.001 0.000 0.208 148 L C 2.631 179.441 176.870 -0.100 0.000 1.085 148 L CA 1.439 56.217 54.840 -0.103 0.000 0.755 148 L CB -0.933 41.080 42.059 -0.077 0.000 0.904 148 L HN 0.255 nan 8.230 nan 0.000 0.435 149 T N 0.077 114.586 114.554 -0.075 0.000 2.708 149 T HA -0.200 4.150 4.350 0.001 0.000 0.266 149 T C 2.045 176.692 174.700 -0.088 0.000 1.037 149 T CA 1.441 63.499 62.100 -0.071 0.000 1.146 149 T CB -0.298 68.540 68.868 -0.050 0.000 0.865 149 T HN 0.444 nan 8.240 nan 0.000 0.435 150 A N 1.431 124.210 122.820 -0.068 0.000 1.902 150 A HA 0.130 4.451 4.320 0.001 0.000 0.217 150 A C 2.638 180.111 177.584 -0.184 0.000 1.181 150 A CA 1.905 53.918 52.037 -0.039 0.000 0.623 150 A CB -1.098 17.938 19.000 0.059 0.000 0.818 150 A HN 0.519 nan 8.150 nan 0.000 0.443 151 A N -0.879 121.717 122.820 -0.374 0.000 1.898 151 A HA -0.076 4.244 4.320 0.001 0.000 0.216 151 A C 2.490 179.820 177.584 -0.423 0.000 1.181 151 A CA 2.124 53.660 52.037 -0.836 0.000 0.620 151 A CB -0.973 17.697 19.000 -0.550 0.000 0.819 151 A HN 0.590 nan 8.150 nan 0.000 0.442 152 S N -0.649 114.918 115.700 -0.222 0.000 2.356 152 S HA -0.235 4.236 4.470 0.001 0.000 0.223 152 S C 2.187 176.666 174.600 -0.202 0.000 1.032 152 S CA 1.740 59.843 58.200 -0.161 0.000 1.005 152 S CB -0.376 62.762 63.200 -0.103 0.000 0.867 152 S HN 0.556 nan 8.310 nan 0.000 0.449 153 R N 0.736 121.128 120.500 -0.180 0.000 2.119 153 R HA -0.137 4.203 4.340 0.001 0.000 0.246 153 R C 1.837 177.995 176.300 -0.237 0.000 1.146 153 R CA 2.235 58.239 56.100 -0.160 0.000 0.962 153 R CB -0.446 29.791 30.300 -0.105 0.000 0.863 153 R HN 0.415 nan 8.270 nan 0.000 0.442 154 D N -0.455 119.745 120.400 -0.334 0.000 2.103 154 D HA -0.100 4.541 4.640 0.001 0.000 0.199 154 D C 1.829 177.509 176.300 -1.034 0.000 0.978 154 D CA 0.968 54.594 54.000 -0.624 0.000 0.829 154 D CB -0.090 40.424 40.800 -0.476 0.000 0.981 154 D HN 0.141 nan 8.370 nan 0.000 0.464 155 L N 0.877 121.689 121.223 -0.686 0.000 2.083 155 L HA -0.159 4.181 4.340 0.001 0.000 0.209 155 L C 1.724 178.439 176.870 -0.258 0.000 1.083 155 L CA 1.274 55.822 54.840 -0.487 0.000 0.752 155 L CB -0.205 41.679 42.059 -0.291 0.000 0.899 155 L HN -0.086 nan 8.230 nan 0.000 0.433 156 D N -0.750 119.526 120.400 -0.207 0.000 2.219 156 D HA -0.186 4.455 4.640 0.001 0.000 0.205 156 D C 2.126 178.410 176.300 -0.026 0.000 0.970 156 D CA 0.831 54.777 54.000 -0.089 0.000 0.851 156 D CB 0.006 40.751 40.800 -0.090 0.000 0.943 156 D HN 0.281 nan 8.370 nan 0.000 0.488 157 K N -0.061 120.270 120.400 -0.115 0.000 2.062 157 K HA -0.057 4.263 4.320 0.001 0.000 0.205 157 K C 2.068 178.692 176.600 0.040 0.000 1.051 157 K CA 0.655 56.955 56.287 0.021 0.000 0.941 157 K CB -0.184 32.260 32.500 -0.094 0.000 0.719 157 K HN 0.141 nan 8.250 nan 0.000 0.440 158 F N 0.883 120.646 119.950 -0.312 0.000 2.102 158 F HA -0.238 4.289 4.527 0.000 0.000 0.298 158 F C 2.350 177.915 175.800 -0.391 0.000 1.105 158 F CA -0.003 57.592 58.000 -0.676 0.000 1.239 158 F CB -0.270 38.130 39.000 -1.001 0.000 0.991 158 F HN 0.107 nan 8.300 nan 0.000 0.474 159 L N 0.555 121.797 121.223 0.032 0.000 1.990 159 L HA -0.260 4.080 4.340 0.001 0.000 0.213 159 L C 2.195 179.163 176.870 0.164 0.000 1.072 159 L CA 1.936 56.814 54.840 0.064 0.000 0.755 159 L CB -1.243 40.880 42.059 0.107 0.000 0.889 159 L HN 0.366 nan 8.230 nan 0.000 0.432 160 W N -0.075 121.248 121.300 0.038 0.000 2.338 160 W HA -0.267 4.393 4.660 -0.000 0.000 0.304 160 W C 2.283 178.964 176.519 0.271 0.000 1.212 160 W CA 1.942 59.356 57.345 0.114 0.000 1.264 160 W CB -0.955 28.557 29.460 0.087 0.000 1.142 160 W HN 0.227 nan 8.180 nan 0.000 0.512 161 F N 0.173 120.003 119.950 -0.201 0.000 2.102 161 F HA -0.246 4.282 4.527 0.000 0.000 0.298 161 F C 2.425 178.129 175.800 -0.160 0.000 1.105 161 F CA 1.395 59.187 58.000 -0.346 0.000 1.239 161 F CB -0.518 38.454 39.000 -0.046 0.000 0.991 161 F HN -0.199 nan 8.300 nan 0.000 0.474 162 I N 0.246 120.892 120.570 0.127 0.000 2.099 162 I HA -0.326 3.844 4.170 0.001 0.000 0.239 162 I C 2.252 178.382 176.117 0.023 0.000 1.066 162 I CA 1.575 62.895 61.300 0.033 0.000 1.324 162 I CB -0.647 37.302 38.000 -0.085 0.000 1.037 162 I HN 0.174 nan 8.210 nan 0.000 0.401 163 E N 0.593 120.825 120.200 0.054 0.000 2.097 163 E HA -0.210 4.140 4.350 0.001 0.000 0.196 163 E C 2.237 178.870 176.600 0.054 0.000 1.000 163 E CA 1.701 58.145 56.400 0.074 0.000 0.804 163 E CB -0.116 29.663 29.700 0.132 0.000 0.740 163 E HN 0.384 nan 8.360 nan 0.000 0.454 164 S N 0.650 116.361 115.700 0.018 0.000 2.507 164 S HA -0.066 4.405 4.470 0.001 0.000 0.235 164 S C 1.249 175.812 174.600 -0.061 0.000 0.988 164 S CA 0.673 58.859 58.200 -0.024 0.000 0.944 164 S CB -0.152 62.961 63.200 -0.145 0.000 0.762 164 S HN 0.264 nan 8.310 nan 0.000 0.526 165 N N 0.301 118.962 118.700 -0.064 0.000 2.353 165 N HA 0.249 4.989 4.740 0.001 0.000 0.185 165 N C -0.214 175.287 175.510 -0.015 0.000 1.098 165 N CA 0.091 53.103 53.050 -0.062 0.000 0.872 165 N CB 0.228 38.669 38.487 -0.076 0.000 0.970 165 N HN 0.336 nan 8.380 nan 0.000 0.467 166 I N 1.640 122.214 120.570 0.006 0.000 2.416 166 I HA 0.022 4.192 4.170 0.001 0.000 0.288 166 I C 0.678 176.808 176.117 0.021 0.000 1.051 166 I CA -0.164 61.149 61.300 0.023 0.000 1.375 166 I CB 0.715 38.736 38.000 0.035 0.000 1.407 166 I HN 0.134 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.212 120.200 0.020 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.710 29.700 0.016 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440