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 1hho_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 2.047 123.282 121.223 0.019 0.000 2.456 2 L HA -0.064 4.265 4.340 -0.018 0.000 0.574 2 L C -0.141 176.743 176.870 0.023 0.000 1.000 2 L CA 0.421 55.281 54.840 0.034 0.000 1.269 2 L CB -1.026 41.069 42.059 0.061 0.000 1.865 2 L HN 0.769 nan 8.230 nan 0.000 0.941 3 S N 2.943 118.654 115.700 0.018 0.000 2.713 3 S HA 0.688 5.147 4.470 -0.018 0.000 0.283 3 S C -1.331 173.275 174.600 0.009 0.000 1.161 3 S CA -0.813 57.393 58.200 0.010 0.000 0.999 3 S CB 1.739 64.942 63.200 0.005 0.000 1.039 3 S HN 0.537 nan 8.310 nan 0.000 0.548 4 P HA -0.149 nan 4.420 nan 0.000 0.218 4 P C 1.031 178.332 177.300 0.002 0.000 1.146 4 P CA 1.909 65.011 63.100 0.004 0.000 0.820 4 P CB -0.250 31.451 31.700 0.002 0.000 0.778 5 A N -0.984 121.837 122.820 0.001 0.000 2.115 5 A HA 0.001 4.310 4.320 -0.018 0.000 0.211 5 A C 1.916 179.499 177.584 -0.001 0.000 1.169 5 A CA 0.621 52.657 52.037 -0.001 0.000 0.787 5 A CB -0.423 18.575 19.000 -0.002 0.000 0.858 5 A HN -0.005 nan 8.150 nan 0.000 0.474 6 D N 0.685 121.088 120.400 0.004 0.000 2.084 6 D HA -0.160 4.469 4.640 -0.018 0.000 0.196 6 D C 1.988 178.286 176.300 -0.004 0.000 0.985 6 D CA 1.568 55.574 54.000 0.009 0.000 0.826 6 D CB -0.218 40.600 40.800 0.030 0.000 0.978 6 D HN 0.576 nan 8.370 nan 0.000 0.456 7 K N 0.948 121.349 120.400 0.001 0.000 2.211 7 K HA -0.120 4.189 4.320 -0.018 0.000 0.204 7 K C 1.630 178.213 176.600 -0.028 0.000 1.047 7 K CA 1.241 57.520 56.287 -0.014 0.000 0.935 7 K CB -0.310 32.193 32.500 0.005 0.000 0.728 7 K HN -0.008 nan 8.250 nan 0.000 0.452 8 T N 1.331 115.876 114.554 -0.015 0.000 2.812 8 T HA -0.043 4.296 4.350 -0.018 0.000 0.264 8 T C 1.571 176.264 174.700 -0.011 0.000 1.042 8 T CA 1.611 63.704 62.100 -0.012 0.000 1.140 8 T CB -0.269 68.596 68.868 -0.004 0.000 0.870 8 T HN 0.493 nan 8.240 nan 0.000 0.445 9 N N 0.365 119.058 118.700 -0.012 0.000 2.188 9 N HA -0.056 4.673 4.740 -0.018 0.000 0.184 9 N C 1.728 177.227 175.510 -0.019 0.000 1.018 9 N CA 0.665 53.712 53.050 -0.004 0.000 0.858 9 N CB -0.022 38.462 38.487 -0.005 0.000 0.989 9 N HN 0.114 nan 8.380 nan 0.000 0.426 10 V N 1.196 121.064 119.914 -0.077 0.000 2.591 10 V HA -0.108 4.001 4.120 -0.018 0.000 0.249 10 V C 1.819 177.824 176.094 -0.149 0.000 1.053 10 V CA 1.322 63.506 62.300 -0.194 0.000 1.068 10 V CB -0.234 31.351 31.823 -0.397 0.000 0.689 10 V HN 0.203 nan 8.190 nan 0.000 0.462 11 K N 0.187 120.537 120.400 -0.084 0.000 2.280 11 K HA -0.062 4.247 4.320 -0.018 0.000 0.202 11 K C 1.922 178.550 176.600 0.048 0.000 1.047 11 K CA 1.381 57.653 56.287 -0.026 0.000 0.942 11 K CB -0.131 32.356 32.500 -0.022 0.000 0.739 11 K HN 0.519 nan 8.250 nan 0.000 0.457 12 A N 0.005 122.854 122.820 0.048 0.000 2.026 12 A HA 0.290 4.599 4.320 -0.018 0.000 0.201 12 A C 2.070 179.717 177.584 0.106 0.000 1.318 12 A CA 0.524 52.602 52.037 0.069 0.000 0.857 12 A CB -0.093 18.932 19.000 0.041 0.000 0.939 12 A HN 0.188 nan 8.150 nan 0.000 0.476 13 A N -1.322 121.573 122.820 0.124 0.000 2.070 13 A HA -0.135 4.174 4.320 -0.018 0.000 0.220 13 A C 1.967 179.701 177.584 0.250 0.000 1.159 13 A CA 1.106 53.248 52.037 0.175 0.000 0.656 13 A CB -0.755 18.366 19.000 0.202 0.000 0.800 13 A HN 0.800 nan 8.150 nan 0.000 0.453 14 W N 0.361 121.644 121.300 -0.029 0.000 2.453 14 W HA -0.062 4.588 4.660 -0.017 0.000 0.289 14 W C 2.192 178.706 176.519 -0.009 0.000 1.215 14 W CA 0.855 58.184 57.345 -0.027 0.000 1.297 14 W CB -0.262 29.151 29.460 -0.079 0.000 1.113 14 W HN 0.453 nan 8.180 nan 0.000 0.551 15 G N 1.386 110.284 108.800 0.163 0.000 2.599 15 G HA2 -0.348 3.601 3.960 -0.018 0.000 0.219 15 G HA3 -0.348 3.601 3.960 -0.018 0.000 0.219 15 G C 1.530 176.430 174.900 0.000 0.000 1.193 15 G CA 1.207 46.343 45.100 0.060 0.000 0.778 15 G HN 0.074 nan 8.290 nan 0.000 0.589 16 K N 0.100 120.513 120.400 0.022 0.000 2.280 16 K HA 0.023 4.333 4.320 -0.018 0.000 0.202 16 K C 2.527 179.120 176.600 -0.011 0.000 1.047 16 K CA 0.595 56.892 56.287 0.018 0.000 0.942 16 K CB -0.405 32.125 32.500 0.050 0.000 0.739 16 K HN 0.327 nan 8.250 nan 0.000 0.457 17 V N 0.536 120.397 119.914 -0.089 0.000 2.719 17 V HA -0.096 4.014 4.120 -0.018 0.000 0.252 17 V C 1.837 177.779 176.094 -0.255 0.000 1.065 17 V CA 1.179 63.377 62.300 -0.170 0.000 1.086 17 V CB -0.900 30.679 31.823 -0.407 0.000 0.700 17 V HN 0.517 nan 8.190 nan 0.000 0.467 18 G N 1.051 109.698 108.800 -0.255 0.000 2.685 18 G HA2 -0.432 3.517 3.960 -0.018 0.000 0.357 18 G HA3 -0.432 3.517 3.960 -0.018 0.000 0.357 18 G C 1.339 176.053 174.900 -0.309 0.000 1.272 18 G CA 1.345 46.304 45.100 -0.234 0.000 0.972 18 G HN 0.913 nan 8.290 nan 0.000 0.550 19 A N -1.652 121.014 122.820 -0.257 0.000 2.125 19 A HA 0.027 4.336 4.320 -0.018 0.000 0.219 19 A C 1.838 179.165 177.584 -0.429 0.000 1.156 19 A CA 1.971 53.820 52.037 -0.313 0.000 0.671 19 A CB -0.458 18.353 19.000 -0.315 0.000 0.794 19 A HN 0.714 nan 8.150 nan 0.000 0.459 20 H N -0.770 117.996 119.070 -0.507 0.000 2.533 20 H HA 0.285 4.831 4.556 -0.018 0.000 0.271 20 H C 2.147 176.895 175.328 -0.966 0.000 1.000 20 H CA 0.543 56.140 56.048 -0.751 0.000 1.149 20 H CB -0.031 29.056 29.762 -1.124 0.000 1.375 20 H HN 0.573 nan 8.280 nan 0.000 0.582 21 A N 0.790 123.253 122.820 -0.596 0.000 1.908 21 A HA -0.125 4.184 4.320 -0.018 0.000 0.218 21 A C 2.742 180.160 177.584 -0.277 0.000 1.181 21 A CA 1.585 53.288 52.037 -0.557 0.000 0.627 21 A CB -0.939 17.755 19.000 -0.510 0.000 0.818 21 A HN 0.459 nan 8.150 nan 0.000 0.445 22 G N -0.301 108.380 108.800 -0.198 0.000 2.408 22 G HA2 -0.174 3.776 3.960 -0.018 0.000 0.217 22 G HA3 -0.174 3.776 3.960 -0.018 0.000 0.217 22 G C 1.332 176.192 174.900 -0.068 0.000 1.150 22 G CA 0.854 45.902 45.100 -0.087 0.000 0.776 22 G HN 0.696 nan 8.290 nan 0.000 0.542 23 E N -0.436 119.686 120.200 -0.131 0.000 2.268 23 E HA -0.092 4.247 4.350 -0.018 0.000 0.195 23 E C 1.823 178.478 176.600 0.092 0.000 0.995 23 E CA 0.614 56.995 56.400 -0.032 0.000 0.836 23 E CB -0.212 29.474 29.700 -0.023 0.000 0.763 23 E HN 0.740 nan 8.360 nan 0.000 0.491 24 Y N 0.025 120.249 120.300 -0.126 0.000 2.448 24 Y HA 0.073 4.612 4.550 -0.018 0.000 0.289 24 Y C 2.596 178.456 175.900 -0.067 0.000 1.114 24 Y CA -0.014 57.982 58.100 -0.173 0.000 1.235 24 Y CB 0.336 38.647 38.460 -0.249 0.000 1.045 24 Y HN 0.108 nan 8.280 nan 0.000 0.554 25 G N -0.317 108.556 108.800 0.123 0.000 2.572 25 G HA2 -0.046 3.903 3.960 -0.018 0.000 0.216 25 G HA3 -0.046 3.903 3.960 -0.018 0.000 0.216 25 G C 1.563 176.503 174.900 0.066 0.000 1.133 25 G CA 0.778 45.937 45.100 0.098 0.000 0.791 25 G HN 0.378 nan 8.290 nan 0.000 0.538 26 A N 0.380 123.242 122.820 0.069 0.000 2.044 26 A HA 0.247 4.556 4.320 -0.018 0.000 0.213 26 A C 1.956 179.582 177.584 0.069 0.000 1.169 26 A CA 1.327 53.406 52.037 0.070 0.000 0.724 26 A CB -0.098 18.940 19.000 0.064 0.000 0.840 26 A HN 0.406 nan 8.150 nan 0.000 0.463 27 E N 0.237 120.484 120.200 0.079 0.000 2.216 27 E HA -0.009 4.330 4.350 -0.018 0.000 0.192 27 E C 1.906 178.525 176.600 0.031 0.000 0.988 27 E CA 0.828 57.276 56.400 0.080 0.000 0.834 27 E CB -0.150 29.610 29.700 0.100 0.000 0.772 27 E HN 0.495 nan 8.360 nan 0.000 0.479 28 A N 0.966 123.794 122.820 0.014 0.000 1.929 28 A HA -0.047 4.262 4.320 -0.018 0.000 0.216 28 A C 2.124 179.656 177.584 -0.088 0.000 1.176 28 A CA 0.609 52.634 52.037 -0.020 0.000 0.628 28 A CB -0.445 18.562 19.000 0.012 0.000 0.816 28 A HN 0.291 nan 8.150 nan 0.000 0.444 29 L N -0.782 120.362 121.223 -0.132 0.000 2.017 29 L HA -0.205 4.124 4.340 -0.018 0.000 0.208 29 L C 2.681 179.285 176.870 -0.444 0.000 1.073 29 L CA 1.889 56.498 54.840 -0.385 0.000 0.745 29 L CB -0.443 41.463 42.059 -0.256 0.000 0.894 29 L HN 0.566 nan 8.230 nan 0.000 0.432 30 E N 0.300 120.457 120.200 -0.071 0.000 2.058 30 E HA -0.267 4.072 4.350 -0.018 0.000 0.194 30 E C 2.339 178.972 176.600 0.055 0.000 0.997 30 E CA 1.303 57.767 56.400 0.107 0.000 0.801 30 E CB 0.049 29.842 29.700 0.155 0.000 0.746 30 E HN 0.333 nan 8.360 nan 0.000 0.450 31 R N -0.065 120.435 120.500 -0.000 0.000 2.133 31 R HA -0.197 4.132 4.340 -0.018 0.000 0.247 31 R C 2.505 178.799 176.300 -0.011 0.000 1.151 31 R CA 1.960 58.051 56.100 -0.015 0.000 0.971 31 R CB -0.369 29.914 30.300 -0.029 0.000 0.866 31 R HN 0.381 nan 8.270 nan 0.000 0.447 32 M N -0.342 119.240 119.600 -0.030 0.000 2.193 32 M HA -0.077 4.392 4.480 -0.018 0.000 0.265 32 M C 1.277 177.680 176.300 0.173 0.000 1.071 32 M CA 1.512 56.875 55.300 0.104 0.000 1.140 32 M CB 0.099 32.652 32.600 -0.078 0.000 1.369 32 M HN -0.005 nan 8.290 nan 0.000 0.423 33 F N 0.655 120.668 119.950 0.106 0.000 2.216 33 F HA -0.160 4.356 4.527 -0.018 0.000 0.300 33 F C 2.017 177.848 175.800 0.052 0.000 1.085 33 F CA 1.045 59.096 58.000 0.085 0.000 1.326 33 F CB -1.048 37.975 39.000 0.038 0.000 1.027 33 F HN 0.158 nan 8.300 nan 0.000 0.497 34 L N -1.158 120.175 121.223 0.183 0.000 2.095 34 L HA -0.072 4.257 4.340 -0.018 0.000 0.204 34 L C 2.336 179.175 176.870 -0.052 0.000 1.080 34 L CA 1.491 56.366 54.840 0.060 0.000 0.759 34 L CB -0.784 41.289 42.059 0.024 0.000 0.914 34 L HN -0.074 nan 8.230 nan 0.000 0.439 35 S N -1.651 113.931 115.700 -0.197 0.000 2.456 35 S HA 0.174 4.633 4.470 -0.018 0.000 0.224 35 S C 0.293 174.443 174.600 -0.750 0.000 1.035 35 S CA 0.201 58.050 58.200 -0.586 0.000 0.940 35 S CB 0.018 62.710 63.200 -0.847 0.000 0.799 35 S HN 0.185 nan 8.310 nan 0.000 0.508 36 F N 1.300 121.307 119.950 0.095 0.000 2.453 36 F HA 0.396 4.926 4.527 0.006 0.000 0.358 36 F C -2.431 173.450 175.800 0.135 0.000 1.129 36 F CA -2.148 55.911 58.000 0.098 0.000 1.200 36 F CB 1.495 40.548 39.000 0.088 0.000 1.431 36 F HN -0.036 nan 8.300 nan 0.000 0.503 37 P HA -0.081 nan 4.420 nan 0.000 0.234 37 P C 1.712 179.134 177.300 0.203 0.000 1.167 37 P CA 0.991 64.205 63.100 0.190 0.000 0.763 37 P CB 0.259 32.028 31.700 0.114 0.000 0.835 38 T N -1.120 113.566 114.554 0.221 0.000 2.951 38 T HA -0.087 4.252 4.350 -0.018 0.000 0.268 38 T C 1.737 176.592 174.700 0.258 0.000 1.073 38 T CA 1.932 64.145 62.100 0.188 0.000 1.134 38 T CB -0.780 68.185 68.868 0.163 0.000 0.884 38 T HN 0.253 nan 8.240 nan 0.000 0.479 39 T N -0.055 114.704 114.554 0.342 0.000 2.915 39 T HA -0.009 4.330 4.350 -0.018 0.000 0.269 39 T C 1.815 176.862 174.700 0.579 0.000 1.071 39 T CA 0.792 63.173 62.100 0.467 0.000 1.132 39 T CB -0.327 68.789 68.868 0.414 0.000 0.878 39 T HN 0.367 nan 8.240 nan 0.000 0.479 40 K N 0.561 121.201 120.400 0.400 0.000 2.362 40 K HA -0.101 4.208 4.320 -0.018 0.000 0.202 40 K C 2.258 178.944 176.600 0.144 0.000 1.045 40 K CA 1.365 57.768 56.287 0.193 0.000 0.936 40 K CB -0.555 31.990 32.500 0.075 0.000 0.747 40 K HN 0.355 nan 8.250 nan 0.000 0.467 41 T N -0.014 114.611 114.554 0.118 0.000 3.007 41 T HA -0.100 4.239 4.350 -0.018 0.000 0.270 41 T C 1.025 175.578 174.700 -0.245 0.000 1.107 41 T CA 0.988 63.024 62.100 -0.107 0.000 1.118 41 T CB -0.093 68.620 68.868 -0.259 0.000 0.889 41 T HN 0.255 nan 8.240 nan 0.000 0.506 42 Y N -1.169 119.066 120.300 -0.107 0.000 2.523 42 Y HA 0.321 4.859 4.550 -0.021 0.000 0.279 42 Y C 0.696 176.273 175.900 -0.538 0.000 1.139 42 Y CA 0.031 57.905 58.100 -0.376 0.000 1.296 42 Y CB 0.268 38.370 38.460 -0.598 0.000 1.045 42 Y HN 0.179 nan 8.280 nan 0.000 0.538 43 F N 0.202 120.146 119.950 -0.009 0.000 2.739 43 F HA 0.329 4.843 4.527 -0.021 0.000 0.345 43 F C -2.053 173.713 175.800 -0.056 0.000 1.373 43 F CA -1.823 56.030 58.000 -0.246 0.000 1.160 43 F CB 0.760 39.395 39.000 -0.608 0.000 1.137 43 F HN -0.062 nan 8.300 nan 0.000 0.524 44 P HA -0.079 nan 4.420 nan 0.000 0.249 44 P C 0.735 178.197 177.300 0.268 0.000 1.229 44 P CA 0.987 64.200 63.100 0.188 0.000 0.788 44 P CB -0.144 31.623 31.700 0.111 0.000 1.072 45 H N -2.866 116.347 119.070 0.239 0.000 2.592 45 H HA 0.311 4.855 4.556 -0.019 0.000 0.279 45 H C -0.444 175.063 175.328 0.298 0.000 1.089 45 H CA -0.806 55.381 56.048 0.231 0.000 1.150 45 H CB -0.740 29.147 29.762 0.208 0.000 1.575 45 H HN 0.070 nan 8.280 nan 0.000 0.547 46 F N 1.212 121.040 119.950 -0.204 0.000 2.480 46 F HA 0.228 4.746 4.527 -0.014 0.000 0.329 46 F C 0.150 175.860 175.800 -0.150 0.000 1.091 46 F CA -1.309 56.547 58.000 -0.240 0.000 0.972 46 F CB 1.927 40.722 39.000 -0.342 0.000 1.150 46 F HN -0.025 nan 8.300 nan 0.000 0.467 47 D N 2.574 122.952 120.400 -0.037 0.000 2.339 47 D HA 0.200 4.829 4.640 -0.018 0.000 0.256 47 D C -0.042 176.245 176.300 -0.021 0.000 1.214 47 D CA 0.039 54.023 54.000 -0.028 0.000 0.877 47 D CB 0.820 41.590 40.800 -0.050 0.000 1.111 47 D HN 0.235 nan 8.370 nan 0.000 0.478 48 L N 3.066 124.260 121.223 -0.049 0.000 2.791 48 L HA 0.205 4.534 4.340 -0.018 0.000 0.239 48 L C 0.453 177.327 176.870 0.007 0.000 1.203 48 L CA 0.024 54.801 54.840 -0.104 0.000 1.002 48 L CB -1.077 40.809 42.059 -0.288 0.000 1.295 48 L HN 0.390 nan 8.230 nan 0.000 0.504 49 S N -3.161 112.554 115.700 0.025 0.000 2.687 49 S HA 0.215 4.674 4.470 -0.018 0.000 0.283 49 S C 1.408 176.067 174.600 0.100 0.000 1.170 49 S CA -0.199 58.041 58.200 0.066 0.000 1.008 49 S CB 1.246 64.473 63.200 0.045 0.000 1.026 49 S HN 0.377 nan 8.310 nan 0.000 0.541 50 H N 2.268 121.357 119.070 0.032 0.000 2.255 50 H HA -0.086 4.459 4.556 -0.019 0.000 0.290 50 H C 1.837 177.188 175.328 0.038 0.000 1.087 50 H CA 2.557 58.628 56.048 0.039 0.000 1.213 50 H CB -0.968 28.811 29.762 0.028 0.000 1.349 50 H HN 0.768 nan 8.280 nan 0.000 0.487 51 G N -0.235 108.424 108.800 -0.235 0.000 3.262 51 G HA2 0.028 3.977 3.960 -0.018 0.000 0.228 51 G HA3 0.028 3.977 3.960 -0.018 0.000 0.228 51 G C 0.011 174.813 174.900 -0.162 0.000 1.197 51 G CA 0.355 45.248 45.100 -0.345 0.000 0.819 51 G HN 0.539 nan 8.290 nan 0.000 0.531 52 S N 0.478 116.118 115.700 -0.099 0.000 2.515 52 S HA 0.374 4.833 4.470 -0.018 0.000 0.285 52 S C 1.882 176.448 174.600 -0.057 0.000 1.265 52 S CA 0.209 58.373 58.200 -0.060 0.000 1.079 52 S CB 0.801 63.983 63.200 -0.031 0.000 0.877 52 S HN 0.481 nan 8.310 nan 0.000 0.493 53 A N 5.062 127.841 122.820 -0.069 0.000 1.948 53 A HA -0.187 4.122 4.320 -0.018 0.000 0.220 53 A C 2.094 179.636 177.584 -0.071 0.000 1.177 53 A CA 1.952 53.951 52.037 -0.064 0.000 0.636 53 A CB -0.614 18.345 19.000 -0.070 0.000 0.815 53 A HN 0.938 nan 8.150 nan 0.000 0.449 54 Q N -0.778 118.936 119.800 -0.142 0.000 2.049 54 Q HA -0.053 4.276 4.340 -0.018 0.000 0.198 54 Q C 2.086 178.073 176.000 -0.022 0.000 0.971 54 Q CA 1.483 57.110 55.803 -0.294 0.000 0.833 54 Q CB -0.310 27.964 28.738 -0.773 0.000 0.896 54 Q HN 0.464 nan 8.270 nan 0.000 0.434 55 V N 1.079 121.059 119.914 0.110 0.000 2.490 55 V HA -0.240 3.869 4.120 -0.018 0.000 0.250 55 V C 2.004 178.204 176.094 0.176 0.000 1.061 55 V CA 1.531 63.981 62.300 0.250 0.000 1.064 55 V CB -0.405 31.552 31.823 0.224 0.000 0.670 55 V HN 0.180 nan 8.190 nan 0.000 0.461 56 K N 1.183 121.631 120.400 0.080 0.000 2.026 56 K HA -0.089 4.220 4.320 -0.018 0.000 0.208 56 K C 2.075 178.721 176.600 0.076 0.000 1.048 56 K CA 1.577 57.894 56.287 0.050 0.000 0.929 56 K CB -1.129 31.370 32.500 -0.001 0.000 0.713 56 K HN 0.484 nan 8.250 nan 0.000 0.439 57 G N -1.580 107.272 108.800 0.088 0.000 2.650 57 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.214 57 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.214 57 G C 1.362 176.369 174.900 0.177 0.000 1.136 57 G CA 0.515 45.672 45.100 0.094 0.000 0.789 57 G HN 0.359 nan 8.290 nan 0.000 0.536 58 H N 0.673 119.824 119.070 0.135 0.000 2.355 58 H HA 0.093 4.637 4.556 -0.020 0.000 0.303 58 H C 2.730 178.142 175.328 0.140 0.000 1.061 58 H CA 1.557 57.724 56.048 0.198 0.000 1.368 58 H CB -0.510 29.425 29.762 0.289 0.000 1.412 58 H HN 0.162 nan 8.280 nan 0.000 0.523 59 G N 1.215 110.072 108.800 0.096 0.000 2.606 59 G HA2 -0.395 3.554 3.960 -0.018 0.000 0.221 59 G HA3 -0.395 3.554 3.960 -0.018 0.000 0.221 59 G C 1.612 176.511 174.900 -0.000 0.000 1.152 59 G CA 1.441 46.562 45.100 0.035 0.000 0.765 59 G HN 0.428 nan 8.290 nan 0.000 0.595 60 K N 0.274 120.681 120.400 0.011 0.000 2.057 60 K HA -0.033 4.276 4.320 -0.018 0.000 0.206 60 K C 2.618 179.221 176.600 0.006 0.000 1.050 60 K CA 1.210 57.501 56.287 0.008 0.000 0.935 60 K CB -0.150 32.359 32.500 0.015 0.000 0.715 60 K HN 0.287 nan 8.250 nan 0.000 0.439 61 K N 0.658 121.038 120.400 -0.034 0.000 2.031 61 K HA -0.061 4.248 4.320 -0.018 0.000 0.205 61 K C 2.197 178.767 176.600 -0.051 0.000 1.049 61 K CA 1.031 57.292 56.287 -0.042 0.000 0.939 61 K CB -0.190 32.266 32.500 -0.072 0.000 0.717 61 K HN -0.084 nan 8.250 nan 0.000 0.438 62 V N 1.845 121.671 119.914 -0.147 0.000 2.287 62 V HA -0.289 3.820 4.120 -0.018 0.000 0.248 62 V C 2.457 178.600 176.094 0.082 0.000 1.053 62 V CA 2.155 64.433 62.300 -0.037 0.000 1.027 62 V CB -0.795 30.995 31.823 -0.056 0.000 0.646 62 V HN 0.369 nan 8.190 nan 0.000 0.447 63 A N -0.157 122.725 122.820 0.104 0.000 1.908 63 A HA -0.270 4.039 4.320 -0.018 0.000 0.218 63 A C 1.995 179.735 177.584 0.260 0.000 1.181 63 A CA 2.115 54.283 52.037 0.217 0.000 0.627 63 A CB -0.671 18.402 19.000 0.120 0.000 0.818 63 A HN 0.553 nan 8.150 nan 0.000 0.445 64 D N -0.032 120.461 120.400 0.154 0.000 2.144 64 D HA -0.037 4.592 4.640 -0.018 0.000 0.199 64 D C 2.123 178.512 176.300 0.148 0.000 0.984 64 D CA 1.501 55.589 54.000 0.146 0.000 0.834 64 D CB -0.361 40.494 40.800 0.093 0.000 0.955 64 D HN 0.445 nan 8.370 nan 0.000 0.465 65 A N 0.283 123.176 122.820 0.122 0.000 2.066 65 A HA -0.005 4.304 4.320 -0.018 0.000 0.218 65 A C 2.295 179.939 177.584 0.100 0.000 1.157 65 A CA 0.413 52.510 52.037 0.100 0.000 0.670 65 A CB -0.436 18.612 19.000 0.080 0.000 0.804 65 A HN 0.178 nan 8.150 nan 0.000 0.453 66 L N -0.773 120.533 121.223 0.139 0.000 2.109 66 L HA -0.111 4.218 4.340 -0.018 0.000 0.207 66 L C 2.563 179.443 176.870 0.016 0.000 1.086 66 L CA 1.699 56.599 54.840 0.100 0.000 0.760 66 L CB -0.673 41.483 42.059 0.163 0.000 0.910 66 L HN 0.338 nan 8.230 nan 0.000 0.437 67 T N -1.075 113.584 114.554 0.175 0.000 2.904 67 T HA -0.133 4.206 4.350 -0.018 0.000 0.267 67 T C 1.754 176.523 174.700 0.114 0.000 1.059 67 T CA 0.905 63.124 62.100 0.199 0.000 1.137 67 T CB -0.206 68.930 68.868 0.446 0.000 0.879 67 T HN 0.314 nan 8.240 nan 0.000 0.467 68 N N 1.144 119.927 118.700 0.137 0.000 2.216 68 N HA -0.051 4.679 4.740 -0.018 0.000 0.183 68 N C 2.123 177.731 175.510 0.164 0.000 1.017 68 N CA 1.161 54.312 53.050 0.168 0.000 0.861 68 N CB -0.103 38.479 38.487 0.158 0.000 0.986 68 N HN 0.372 nan 8.380 nan 0.000 0.428 69 A N 0.897 123.786 122.820 0.115 0.000 1.902 69 A HA -0.079 4.230 4.320 -0.018 0.000 0.217 69 A C 2.449 180.141 177.584 0.180 0.000 1.181 69 A CA 1.462 53.578 52.037 0.132 0.000 0.623 69 A CB -0.801 18.247 19.000 0.080 0.000 0.818 69 A HN 0.171 nan 8.150 nan 0.000 0.443 70 V N -0.338 119.603 119.914 0.045 0.000 2.332 70 V HA -0.105 4.004 4.120 -0.018 0.000 0.248 70 V C 1.786 177.848 176.094 -0.053 0.000 1.055 70 V CA 1.384 63.599 62.300 -0.141 0.000 1.038 70 V CB -1.316 30.253 31.823 -0.424 0.000 0.651 70 V HN 0.590 nan 8.190 nan 0.000 0.450 71 A N -0.705 122.092 122.820 -0.038 0.000 2.774 71 A HA 0.567 4.876 4.320 -0.018 0.000 0.326 71 A C 0.251 177.745 177.584 -0.149 0.000 1.478 71 A CA -0.037 51.928 52.037 -0.120 0.000 1.099 71 A CB -0.768 18.155 19.000 -0.128 0.000 1.148 71 A HN 0.819 nan 8.150 nan 0.000 0.519 72 H N -0.253 118.830 119.070 0.021 0.000 3.194 72 H HA -0.153 4.392 4.556 -0.019 0.000 0.193 72 H C 0.910 176.252 175.328 0.024 0.000 1.043 72 H CA 0.438 56.497 56.048 0.019 0.000 1.135 72 H CB -1.644 28.128 29.762 0.016 0.000 1.133 72 H HN 0.497 nan 8.280 nan 0.000 0.318 73 V N 0.650 120.639 119.914 0.125 0.000 2.439 73 V HA -0.254 3.855 4.120 -0.018 0.000 0.253 73 V C 1.343 177.485 176.094 0.080 0.000 1.074 73 V CA 2.784 65.155 62.300 0.119 0.000 1.076 73 V CB -0.043 31.847 31.823 0.110 0.000 0.664 73 V HN 0.418 nan 8.190 nan 0.000 0.461 74 D N -0.621 119.821 120.400 0.070 0.000 2.325 74 D HA 0.145 4.774 4.640 -0.018 0.000 0.225 74 D C 0.368 176.695 176.300 0.045 0.000 1.096 74 D CA 0.611 54.639 54.000 0.047 0.000 0.844 74 D CB 0.324 41.147 40.800 0.039 0.000 0.925 74 D HN 0.649 nan 8.370 nan 0.000 0.513 75 D N -0.701 119.735 120.400 0.058 0.000 3.868 75 D HA 0.079 4.708 4.640 -0.018 0.000 0.283 75 D C 1.317 177.625 176.300 0.014 0.000 1.439 75 D CA -0.017 54.002 54.000 0.032 0.000 0.760 75 D CB -0.070 40.753 40.800 0.039 0.000 1.335 75 D HN -0.194 nan 8.370 nan 0.000 0.737 76 M N 0.268 119.874 119.600 0.010 0.000 2.080 76 M HA -0.006 4.463 4.480 -0.018 0.000 0.260 76 M C -0.747 175.521 176.300 -0.053 0.000 1.068 76 M CA 1.604 56.891 55.300 -0.022 0.000 1.109 76 M CB -1.347 31.217 32.600 -0.059 0.000 1.342 76 M HN 0.175 nan 8.290 nan 0.000 0.405 77 P HA -0.233 nan 4.420 nan 0.000 0.216 77 P C 0.927 178.192 177.300 -0.059 0.000 1.167 77 P CA 1.931 64.993 63.100 -0.062 0.000 0.914 77 P CB -0.443 31.225 31.700 -0.053 0.000 0.793 78 N N -0.217 118.448 118.700 -0.059 0.000 2.309 78 N HA -0.077 4.652 4.740 -0.018 0.000 0.182 78 N C 1.659 177.115 175.510 -0.090 0.000 1.018 78 N CA 1.394 54.404 53.050 -0.068 0.000 0.876 78 N CB -0.728 37.717 38.487 -0.071 0.000 0.972 78 N HN 0.054 nan 8.380 nan 0.000 0.434 79 A N -0.081 122.675 122.820 -0.107 0.000 1.975 79 A HA 0.149 4.458 4.320 -0.018 0.000 0.215 79 A C 1.765 179.310 177.584 -0.066 0.000 1.170 79 A CA 0.523 52.479 52.037 -0.135 0.000 0.656 79 A CB -0.168 18.731 19.000 -0.167 0.000 0.821 79 A HN 0.306 nan 8.150 nan 0.000 0.449 80 L N 0.734 121.925 121.223 -0.052 0.000 2.700 80 L HA 0.051 4.380 4.340 -0.018 0.000 0.234 80 L C 2.187 179.040 176.870 -0.029 0.000 1.156 80 L CA 0.562 55.381 54.840 -0.036 0.000 0.946 80 L CB -0.393 41.627 42.059 -0.064 0.000 1.216 80 L HN 0.478 nan 8.230 nan 0.000 0.493 81 S N 1.742 117.422 115.700 -0.035 0.000 2.401 81 S HA -0.373 4.086 4.470 -0.018 0.000 0.236 81 S C 2.113 176.714 174.600 0.002 0.000 1.058 81 S CA 1.710 59.896 58.200 -0.024 0.000 1.151 81 S CB -0.579 62.604 63.200 -0.029 0.000 1.049 81 S HN 0.454 nan 8.310 nan 0.000 0.432 82 A N 1.435 124.264 122.820 0.015 0.000 1.970 82 A HA 0.319 4.628 4.320 -0.018 0.000 0.216 82 A C 2.349 179.981 177.584 0.080 0.000 1.170 82 A CA 1.050 53.111 52.037 0.039 0.000 0.645 82 A CB -0.743 18.277 19.000 0.034 0.000 0.816 82 A HN 0.518 nan 8.150 nan 0.000 0.447 83 L N -0.298 120.987 121.223 0.103 0.000 2.191 83 L HA -0.164 4.165 4.340 -0.018 0.000 0.212 83 L C 2.754 179.761 176.870 0.228 0.000 1.103 83 L CA 1.171 56.143 54.840 0.220 0.000 0.769 83 L CB -0.362 41.808 42.059 0.184 0.000 0.908 83 L HN 0.315 nan 8.230 nan 0.000 0.438 84 S N -0.502 115.236 115.700 0.065 0.000 2.356 84 S HA -0.206 4.253 4.470 -0.018 0.000 0.223 84 S C 1.624 176.238 174.600 0.024 0.000 1.032 84 S CA 1.339 59.528 58.200 -0.019 0.000 1.005 84 S CB -0.222 62.940 63.200 -0.065 0.000 0.867 84 S HN 0.471 nan 8.310 nan 0.000 0.449 85 D N 1.135 121.586 120.400 0.085 0.000 2.084 85 D HA -0.080 4.549 4.640 -0.018 0.000 0.194 85 D C 2.024 178.421 176.300 0.161 0.000 0.990 85 D CA 0.794 54.904 54.000 0.182 0.000 0.826 85 D CB -0.245 40.629 40.800 0.122 0.000 0.971 85 D HN 0.202 nan 8.370 nan 0.000 0.453 86 L N 0.856 122.151 121.223 0.121 0.000 2.046 86 L HA -0.213 4.116 4.340 -0.018 0.000 0.208 86 L C 2.037 178.923 176.870 0.027 0.000 1.077 86 L CA 1.966 56.843 54.840 0.061 0.000 0.747 86 L CB -0.607 41.480 42.059 0.047 0.000 0.896 86 L HN 0.088 nan 8.230 nan 0.000 0.432 87 H N -0.718 118.395 119.070 0.071 0.000 2.415 87 H HA 0.093 4.639 4.556 -0.018 0.000 0.297 87 H C 2.094 177.460 175.328 0.064 0.000 1.048 87 H CA 1.421 57.535 56.048 0.111 0.000 1.365 87 H CB 0.103 29.985 29.762 0.200 0.000 1.421 87 H HN 0.464 nan 8.280 nan 0.000 0.533 88 A N -0.688 122.126 122.820 -0.010 0.000 1.956 88 A HA -0.004 4.306 4.320 -0.018 0.000 0.212 88 A C 1.570 179.010 177.584 -0.240 0.000 1.188 88 A CA 0.732 52.531 52.037 -0.398 0.000 0.675 88 A CB -0.244 18.119 19.000 -1.063 0.000 0.845 88 A HN 0.381 nan 8.150 nan 0.000 0.455 89 H N -0.564 118.466 119.070 -0.066 0.000 2.266 89 H HA 0.061 4.608 4.556 -0.014 0.000 0.308 89 H C 2.152 177.501 175.328 0.036 0.000 1.057 89 H CA 1.870 57.914 56.048 -0.007 0.000 1.330 89 H CB 0.099 29.852 29.762 -0.014 0.000 1.400 89 H HN 0.318 nan 8.280 nan 0.000 0.503 90 K N 0.422 120.950 120.400 0.213 0.000 2.076 90 K HA -0.021 4.288 4.320 -0.018 0.000 0.204 90 K C 1.684 178.336 176.600 0.087 0.000 1.051 90 K CA 0.970 57.325 56.287 0.115 0.000 0.949 90 K CB 0.136 32.674 32.500 0.064 0.000 0.726 90 K HN 0.226 nan 8.250 nan 0.000 0.443 91 L N 0.127 121.402 121.223 0.088 0.000 2.463 91 L HA 0.141 4.470 4.340 -0.018 0.000 0.219 91 L C 0.081 177.070 176.870 0.198 0.000 1.088 91 L CA -0.159 54.740 54.840 0.099 0.000 0.849 91 L CB 0.257 42.340 42.059 0.040 0.000 1.012 91 L HN 0.118 nan 8.230 nan 0.000 0.468 92 R N 0.620 121.264 120.500 0.241 0.000 3.267 92 R HA -0.118 4.211 4.340 -0.018 0.000 0.254 92 R C -0.719 175.821 176.300 0.400 0.000 0.993 92 R CA 0.157 56.461 56.100 0.340 0.000 0.670 92 R CB -2.679 27.754 30.300 0.222 0.000 1.125 92 R HN 0.066 nan 8.270 nan 0.000 0.434 93 V N 1.130 121.307 119.914 0.440 0.000 2.614 93 V HA 0.041 4.150 4.120 -0.018 0.000 0.291 93 V C 1.193 177.498 176.094 0.352 0.000 1.049 93 V CA -0.402 62.083 62.300 0.308 0.000 1.038 93 V CB 1.372 33.276 31.823 0.135 0.000 0.980 93 V HN 0.174 nan 8.190 nan 0.000 0.481 94 D N 6.235 126.766 120.400 0.217 0.000 2.383 94 D HA 0.143 4.772 4.640 -0.018 0.000 0.252 94 D C -1.670 174.742 176.300 0.186 0.000 1.166 94 D CA -1.871 52.211 54.000 0.135 0.000 0.879 94 D CB 1.954 42.831 40.800 0.127 0.000 1.164 94 D HN 0.226 nan 8.370 nan 0.000 0.462 95 P HA -0.117 nan 4.420 nan 0.000 0.222 95 P C 1.456 178.910 177.300 0.257 0.000 1.147 95 P CA 0.230 63.549 63.100 0.365 0.000 0.790 95 P CB 0.368 32.164 31.700 0.160 0.000 0.780 96 V N -0.170 119.801 119.914 0.095 0.000 2.759 96 V HA -0.224 3.885 4.120 -0.018 0.000 0.256 96 V C 1.598 177.670 176.094 -0.038 0.000 1.080 96 V CA 1.881 64.192 62.300 0.019 0.000 1.101 96 V CB -1.198 30.615 31.823 -0.018 0.000 0.698 96 V HN 0.158 nan 8.190 nan 0.000 0.477 97 N N -0.723 117.933 118.700 -0.073 0.000 2.381 97 N HA -0.110 4.619 4.740 -0.018 0.000 0.182 97 N C 1.511 176.797 175.510 -0.373 0.000 1.025 97 N CA 1.136 54.032 53.050 -0.258 0.000 0.888 97 N CB -0.173 38.094 38.487 -0.366 0.000 0.965 97 N HN 0.498 nan 8.380 nan 0.000 0.438 98 F N 1.478 121.388 119.950 -0.067 0.000 2.259 98 F HA 0.016 4.522 4.527 -0.035 0.000 0.298 98 F C 2.122 177.886 175.800 -0.060 0.000 1.088 98 F CA 0.796 58.758 58.000 -0.064 0.000 1.358 98 F CB 0.011 38.973 39.000 -0.063 0.000 1.040 98 F HN -0.085 nan 8.300 nan 0.000 0.505 99 K N 0.260 120.699 120.400 0.065 0.000 2.103 99 K HA -0.054 4.255 4.320 -0.018 0.000 0.204 99 K C 1.960 178.519 176.600 -0.069 0.000 1.052 99 K CA 1.108 57.397 56.287 0.002 0.000 0.945 99 K CB -0.362 32.115 32.500 -0.037 0.000 0.722 99 K HN 0.299 nan 8.250 nan 0.000 0.443 100 L N 0.692 121.792 121.223 -0.205 0.000 2.093 100 L HA -0.144 4.185 4.340 -0.018 0.000 0.208 100 L C 2.360 179.201 176.870 -0.049 0.000 1.085 100 L CA 0.351 54.978 54.840 -0.355 0.000 0.755 100 L CB -0.398 41.234 42.059 -0.712 0.000 0.904 100 L HN 0.124 nan 8.230 nan 0.000 0.435 101 L N -0.499 120.692 121.223 -0.053 0.000 2.056 101 L HA -0.101 4.228 4.340 -0.018 0.000 0.207 101 L C 2.549 179.456 176.870 0.062 0.000 1.078 101 L CA 1.660 56.495 54.840 -0.007 0.000 0.749 101 L CB -0.639 41.375 42.059 -0.075 0.000 0.901 101 L HN 0.061 nan 8.230 nan 0.000 0.433 102 S N -1.425 114.326 115.700 0.085 0.000 2.399 102 S HA -0.217 4.242 4.470 -0.018 0.000 0.231 102 S C 1.943 176.644 174.600 0.167 0.000 1.022 102 S CA 1.131 59.406 58.200 0.124 0.000 0.983 102 S CB -0.554 62.719 63.200 0.121 0.000 0.803 102 S HN 0.659 nan 8.310 nan 0.000 0.480 103 H N -0.121 118.994 119.070 0.075 0.000 2.363 103 H HA -0.048 4.505 4.556 -0.006 0.000 0.301 103 H C 1.947 177.340 175.328 0.109 0.000 1.074 103 H CA 1.548 57.660 56.048 0.106 0.000 1.354 103 H CB -0.204 29.620 29.762 0.103 0.000 1.397 103 H HN 0.397 nan 8.280 nan 0.000 0.516 104 C N 0.839 120.160 119.300 0.035 0.000 2.440 104 C HA -0.083 4.366 4.460 -0.018 0.000 0.278 104 C C 2.889 177.836 174.990 -0.071 0.000 1.295 104 C CA -0.026 58.952 59.018 -0.067 0.000 1.738 104 C CB -1.025 26.740 27.740 0.042 0.000 1.987 104 C HN 0.479 nan 8.230 nan 0.000 0.492 105 L N 0.753 121.979 121.223 0.005 0.000 2.021 105 L HA -0.190 4.139 4.340 -0.018 0.000 0.215 105 L C 2.355 179.232 176.870 0.012 0.000 1.074 105 L CA 1.896 56.767 54.840 0.052 0.000 0.760 105 L CB -1.198 40.936 42.059 0.126 0.000 0.889 105 L HN 0.350 nan 8.230 nan 0.000 0.433 106 L N -2.273 118.950 121.223 0.000 0.000 2.044 106 L HA -0.164 4.165 4.340 -0.018 0.000 0.205 106 L C 2.427 179.115 176.870 -0.303 0.000 1.075 106 L CA 0.528 55.353 54.840 -0.026 0.000 0.747 106 L CB -0.643 41.499 42.059 0.137 0.000 0.903 106 L HN 0.020 nan 8.230 nan 0.000 0.435 107 V N -0.100 119.619 119.914 -0.326 0.000 2.317 107 V HA -0.358 3.751 4.120 -0.018 0.000 0.251 107 V C 2.501 178.404 176.094 -0.318 0.000 1.065 107 V CA 2.537 64.623 62.300 -0.357 0.000 1.049 107 V CB -1.050 30.552 31.823 -0.368 0.000 0.651 107 V HN 0.531 nan 8.190 nan 0.000 0.450 108 T N -0.237 114.178 114.554 -0.232 0.000 2.896 108 T HA -0.007 4.332 4.350 -0.018 0.000 0.263 108 T C 1.805 176.348 174.700 -0.262 0.000 1.050 108 T CA 0.796 62.790 62.100 -0.177 0.000 1.140 108 T CB -0.161 68.640 68.868 -0.111 0.000 0.877 108 T HN 0.147 nan 8.240 nan 0.000 0.457 109 L N 1.677 122.729 121.223 -0.285 0.000 2.005 109 L HA 0.119 4.448 4.340 -0.018 0.000 0.207 109 L C 2.944 179.534 176.870 -0.467 0.000 1.072 109 L CA 1.581 56.255 54.840 -0.277 0.000 0.744 109 L CB -1.794 40.232 42.059 -0.054 0.000 0.895 109 L HN 0.242 nan 8.230 nan 0.000 0.433 110 A N -0.390 121.861 122.820 -0.949 0.000 1.948 110 A HA -0.193 4.116 4.320 -0.018 0.000 0.220 110 A C 2.336 179.594 177.584 -0.544 0.000 1.177 110 A CA 2.036 53.359 52.037 -1.191 0.000 0.636 110 A CB -0.776 17.427 19.000 -1.327 0.000 0.815 110 A HN 0.405 nan 8.150 nan 0.000 0.449 111 A N -2.843 119.710 122.820 -0.445 0.000 2.208 111 A HA 0.058 4.367 4.320 -0.018 0.000 0.209 111 A C 1.801 179.070 177.584 -0.526 0.000 1.161 111 A CA 1.021 52.817 52.037 -0.402 0.000 0.782 111 A CB -0.452 18.332 19.000 -0.360 0.000 0.816 111 A HN 0.676 nan 8.150 nan 0.000 0.477 112 H N -1.666 117.171 119.070 -0.387 0.000 2.927 112 H HA 0.352 4.897 4.556 -0.019 0.000 0.255 112 H C -0.259 174.925 175.328 -0.240 0.000 0.974 112 H CA 0.420 56.236 56.048 -0.386 0.000 1.199 112 H CB 0.651 29.966 29.762 -0.746 0.000 1.447 112 H HN 0.281 nan 8.280 nan 0.000 0.467 113 L N 2.777 123.937 121.223 -0.105 0.000 2.551 113 L HA 0.222 4.551 4.340 -0.018 0.000 0.248 113 L C -2.079 174.810 176.870 0.032 0.000 1.509 113 L CA -1.044 53.789 54.840 -0.012 0.000 0.842 113 L CB 1.891 43.975 42.059 0.043 0.000 1.087 113 L HN -0.048 nan 8.230 nan 0.000 0.512 114 P HA 0.012 nan 4.420 nan 0.000 0.240 114 P C 1.307 178.655 177.300 0.080 0.000 1.190 114 P CA 0.509 63.639 63.100 0.050 0.000 0.781 114 P CB 0.716 32.413 31.700 -0.005 0.000 0.931 115 A N 1.020 123.876 122.820 0.059 0.000 1.872 115 A HA -0.121 4.188 4.320 -0.018 0.000 0.214 115 A C 2.171 179.798 177.584 0.071 0.000 1.187 115 A CA 1.285 53.354 52.037 0.053 0.000 0.614 115 A CB -0.766 18.257 19.000 0.038 0.000 0.826 115 A HN 0.025 nan 8.150 nan 0.000 0.442 116 E N -1.084 119.173 120.200 0.095 0.000 2.170 116 E HA -0.005 4.334 4.350 -0.018 0.000 0.191 116 E C 0.320 177.009 176.600 0.149 0.000 0.981 116 E CA 0.246 56.711 56.400 0.109 0.000 0.830 116 E CB -0.286 29.485 29.700 0.119 0.000 0.775 116 E HN 0.530 nan 8.360 nan 0.000 0.470 117 F N 3.686 123.645 119.950 0.016 0.000 2.705 117 F HA 0.038 4.552 4.527 -0.022 0.000 0.355 117 F C 0.337 176.159 175.800 0.037 0.000 1.172 117 F CA -0.467 57.542 58.000 0.015 0.000 1.332 117 F CB -0.744 38.237 39.000 -0.031 0.000 1.621 117 F HN -0.255 nan 8.300 nan 0.000 0.605 118 T N 0.244 114.753 114.554 -0.075 0.000 2.903 118 T HA 0.088 4.427 4.350 -0.018 0.000 0.314 118 T C -1.413 173.171 174.700 -0.195 0.000 1.078 118 T CA -1.317 60.728 62.100 -0.092 0.000 1.114 118 T CB 0.894 69.739 68.868 -0.038 0.000 0.987 118 T HN 0.108 nan 8.240 nan 0.000 0.548 119 P HA -0.168 nan 4.420 nan 0.000 0.218 119 P C 1.382 178.614 177.300 -0.114 0.000 1.150 119 P CA 1.739 64.788 63.100 -0.085 0.000 0.841 119 P CB -0.200 31.472 31.700 -0.046 0.000 0.784 120 A N -1.669 121.098 122.820 -0.088 0.000 2.081 120 A HA 0.017 4.327 4.320 -0.018 0.000 0.214 120 A C 2.101 179.646 177.584 -0.064 0.000 1.158 120 A CA 0.824 52.820 52.037 -0.069 0.000 0.724 120 A CB -0.924 18.050 19.000 -0.043 0.000 0.826 120 A HN 0.048 nan 8.150 nan 0.000 0.463 121 V N -0.998 118.862 119.914 -0.091 0.000 2.878 121 V HA -0.141 3.968 4.120 -0.018 0.000 0.250 121 V C 2.203 178.252 176.094 -0.075 0.000 1.075 121 V CA 1.608 63.870 62.300 -0.063 0.000 1.096 121 V CB -0.896 30.904 31.823 -0.037 0.000 0.724 121 V HN 0.852 nan 8.190 nan 0.000 0.467 122 H N 0.783 119.603 119.070 -0.417 0.000 2.319 122 H HA -0.186 4.357 4.556 -0.021 0.000 0.299 122 H C 2.254 177.502 175.328 -0.134 0.000 1.092 122 H CA 1.507 57.255 56.048 -0.501 0.000 1.302 122 H CB 0.173 29.482 29.762 -0.756 0.000 1.373 122 H HN 0.409 nan 8.280 nan 0.000 0.497 123 A N 0.208 122.995 122.820 -0.057 0.000 1.902 123 A HA -0.166 4.143 4.320 -0.018 0.000 0.217 123 A C 2.579 180.175 177.584 0.020 0.000 1.181 123 A CA 1.814 53.809 52.037 -0.069 0.000 0.623 123 A CB -0.723 18.217 19.000 -0.099 0.000 0.818 123 A HN 0.512 nan 8.150 nan 0.000 0.443 124 S N -0.553 115.165 115.700 0.030 0.000 2.402 124 S HA -0.054 4.405 4.470 -0.018 0.000 0.229 124 S C 1.727 176.398 174.600 0.118 0.000 1.021 124 S CA 1.215 59.447 58.200 0.053 0.000 0.974 124 S CB -0.252 62.960 63.200 0.020 0.000 0.800 124 S HN 0.335 nan 8.310 nan 0.000 0.484 125 L N 1.824 123.131 121.223 0.139 0.000 2.049 125 L HA 0.048 4.377 4.340 -0.018 0.000 0.203 125 L C 2.113 179.148 176.870 0.275 0.000 1.074 125 L CA 1.574 56.544 54.840 0.218 0.000 0.749 125 L CB -1.174 41.031 42.059 0.244 0.000 0.907 125 L HN 0.193 nan 8.230 nan 0.000 0.439 126 D N -0.387 120.159 120.400 0.244 0.000 2.154 126 D HA -0.268 4.361 4.640 -0.018 0.000 0.190 126 D C 2.133 178.517 176.300 0.139 0.000 1.003 126 D CA 1.808 55.929 54.000 0.202 0.000 0.849 126 D CB 0.156 41.049 40.800 0.155 0.000 0.942 126 D HN 0.186 nan 8.370 nan 0.000 0.446 127 K N -1.031 119.439 120.400 0.118 0.000 2.026 127 K HA -0.124 4.185 4.320 -0.018 0.000 0.208 127 K C 2.144 178.798 176.600 0.089 0.000 1.048 127 K CA 1.140 57.473 56.287 0.076 0.000 0.929 127 K CB -0.425 32.113 32.500 0.063 0.000 0.713 127 K HN 0.228 nan 8.250 nan 0.000 0.439 128 F N 1.711 121.655 119.950 -0.010 0.000 2.126 128 F HA -0.178 4.340 4.527 -0.015 0.000 0.299 128 F C 1.674 177.454 175.800 -0.034 0.000 1.096 128 F CA 1.350 59.329 58.000 -0.035 0.000 1.255 128 F CB -0.115 38.853 39.000 -0.055 0.000 0.997 128 F HN -0.092 nan 8.300 nan 0.000 0.479 129 L N -0.253 120.961 121.223 -0.014 0.000 2.291 129 L HA -0.049 4.280 4.340 -0.018 0.000 0.214 129 L C 2.643 179.419 176.870 -0.156 0.000 1.120 129 L CA 0.783 55.538 54.840 -0.142 0.000 0.799 129 L CB -0.806 41.304 42.059 0.085 0.000 0.925 129 L HN 0.258 nan 8.230 nan 0.000 0.446 130 A N -1.145 121.620 122.820 -0.091 0.000 2.015 130 A HA -0.129 4.180 4.320 -0.018 0.000 0.219 130 A C 2.460 179.951 177.584 -0.155 0.000 1.163 130 A CA 1.763 53.750 52.037 -0.084 0.000 0.646 130 A CB -0.276 18.703 19.000 -0.035 0.000 0.806 130 A HN 0.338 nan 8.150 nan 0.000 0.448 131 S N -0.705 114.858 115.700 -0.229 0.000 2.406 131 S HA -0.041 4.418 4.470 -0.018 0.000 0.224 131 S C 1.864 176.288 174.600 -0.293 0.000 1.030 131 S CA 1.014 59.077 58.200 -0.229 0.000 0.958 131 S CB -0.201 62.870 63.200 -0.216 0.000 0.811 131 S HN 0.331 nan 8.310 nan 0.000 0.489 132 V N 1.984 121.636 119.914 -0.437 0.000 2.332 132 V HA -0.173 3.937 4.120 -0.018 0.000 0.248 132 V C 2.362 178.270 176.094 -0.310 0.000 1.055 132 V CA 1.972 64.034 62.300 -0.398 0.000 1.038 132 V CB -0.904 30.612 31.823 -0.512 0.000 0.651 132 V HN 0.422 nan 8.190 nan 0.000 0.450 133 S N -0.534 115.003 115.700 -0.272 0.000 2.383 133 S HA -0.181 4.278 4.470 -0.018 0.000 0.227 133 S C 2.074 176.429 174.600 -0.409 0.000 1.026 133 S CA 1.807 59.807 58.200 -0.333 0.000 0.981 133 S CB -0.391 62.734 63.200 -0.125 0.000 0.818 133 S HN 0.671 nan 8.310 nan 0.000 0.472 134 T N 2.117 116.513 114.554 -0.263 0.000 2.777 134 T HA -0.036 4.303 4.350 -0.018 0.000 0.266 134 T C 1.947 176.511 174.700 -0.227 0.000 1.040 134 T CA 1.001 62.974 62.100 -0.212 0.000 1.141 134 T CB -0.389 68.392 68.868 -0.146 0.000 0.868 134 T HN 0.153 nan 8.240 nan 0.000 0.444 135 V N 1.624 121.399 119.914 -0.231 0.000 2.255 135 V HA -0.108 4.001 4.120 -0.018 0.000 0.247 135 V C 2.252 178.186 176.094 -0.266 0.000 1.051 135 V CA 1.562 63.735 62.300 -0.212 0.000 1.018 135 V CB -0.534 31.175 31.823 -0.189 0.000 0.641 135 V HN 0.475 nan 8.190 nan 0.000 0.445 136 L N 0.479 121.474 121.223 -0.380 0.000 2.610 136 L HA 0.003 4.332 4.340 -0.018 0.000 0.232 136 L C 1.680 178.225 176.870 -0.542 0.000 1.149 136 L CA 1.222 55.799 54.840 -0.439 0.000 0.872 136 L CB -0.625 41.106 42.059 -0.547 0.000 0.992 136 L HN 0.554 nan 8.230 nan 0.000 0.447 137 T N -5.973 108.279 114.554 -0.503 0.000 3.145 137 T HA 0.054 4.393 4.350 -0.018 0.000 0.281 137 T C 1.414 175.956 174.700 -0.262 0.000 1.003 137 T CA 0.319 62.194 62.100 -0.375 0.000 0.901 137 T CB 0.255 68.989 68.868 -0.224 0.000 1.112 137 T HN 0.224 nan 8.240 nan 0.000 0.535 138 S N 0.596 116.141 115.700 -0.258 0.000 2.558 138 S HA 0.212 4.671 4.470 -0.018 0.000 0.217 138 S C 1.544 176.036 174.600 -0.180 0.000 0.975 138 S CA -0.189 57.911 58.200 -0.166 0.000 0.912 138 S CB -0.125 62.990 63.200 -0.141 0.000 0.776 138 S HN 0.419 nan 8.310 nan 0.000 0.526 139 K N 0.206 120.423 120.400 -0.304 0.000 2.404 139 K HA 0.263 4.572 4.320 -0.018 0.000 0.194 139 K C 0.570 176.979 176.600 -0.319 0.000 1.023 139 K CA 0.067 56.179 56.287 -0.292 0.000 1.094 139 K CB -0.132 32.190 32.500 -0.296 0.000 0.841 139 K HN 0.549 nan 8.250 nan 0.000 0.523 140 Y N 0.159 120.375 120.300 -0.140 0.000 2.516 140 Y HA 0.035 4.577 4.550 -0.014 0.000 0.291 140 Y C 0.915 176.770 175.900 -0.074 0.000 1.131 140 Y CA -0.107 57.931 58.100 -0.103 0.000 1.281 140 Y CB 0.239 38.653 38.460 -0.076 0.000 1.013 140 Y HN -0.127 nan 8.280 nan 0.000 0.554 141 R N 0.000 120.528 120.500 0.046 0.000 2.786 141 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 141 R CA 0.000 56.110 56.100 0.016 0.000 0.921 141 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535