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 3d73_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDWVPPEVF DLVAEDKARc MSEHGTTQAQ IDDVAKGNLV NEPSITcYMY DATA SEQUENCE cLLEAFSLVD DEANVDEDIM LGLLPDQLQE RAQSVMGKcL PTSGSDNcNK DATA SEQUENCE IYNLAKcVQE SAPDVWFVI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.503 177.584 -0.134 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 19.027 19.000 0.046 0.000 0.831 2 P HA 0.326 nan 4.420 nan 0.000 0.269 2 P C -0.415 176.635 177.300 -0.416 0.000 1.215 2 P CA 0.011 62.923 63.100 -0.314 0.000 0.780 2 P CB 0.451 31.919 31.700 -0.388 0.000 0.898 3 D N 0.207 120.497 120.400 -0.184 0.000 2.348 3 D HA -0.077 4.575 4.640 0.019 0.000 0.216 3 D C 1.564 177.823 176.300 -0.068 0.000 0.970 3 D CA 0.683 54.622 54.000 -0.103 0.000 0.889 3 D CB -0.140 40.653 40.800 -0.012 0.000 0.912 3 D HN 0.633 nan 8.370 nan 0.000 0.524 4 W N 0.848 122.104 121.300 -0.074 0.000 2.584 4 W HA 0.070 4.741 4.660 0.017 0.000 0.264 4 W C 0.045 176.473 176.519 -0.151 0.000 1.264 4 W CA -0.177 57.112 57.345 -0.093 0.000 1.306 4 W CB -0.672 28.737 29.460 -0.085 0.000 1.110 4 W HN -0.327 nan 8.180 nan 0.000 0.606 5 V N 4.949 124.432 119.914 -0.720 0.000 2.475 5 V HA -0.036 4.096 4.120 0.019 0.000 0.292 5 V C -1.700 174.247 176.094 -0.246 0.000 1.003 5 V CA -0.779 61.022 62.300 -0.833 0.000 1.120 5 V CB -0.423 30.600 31.823 -1.334 0.000 0.937 5 V HN -0.236 nan 8.190 nan 0.000 0.476 6 P HA 0.101 nan 4.420 nan 0.000 0.264 6 P C -1.883 175.436 177.300 0.033 0.000 1.193 6 P CA -0.955 62.136 63.100 -0.015 0.000 0.763 6 P CB 0.160 31.855 31.700 -0.008 0.000 0.810 7 P HA -0.276 nan 4.420 nan 0.000 0.218 7 P C 1.420 178.849 177.300 0.215 0.000 1.154 7 P CA 1.611 64.844 63.100 0.222 0.000 0.872 7 P CB -0.225 31.525 31.700 0.082 0.000 0.790 8 E N -0.496 119.753 120.200 0.082 0.000 2.204 8 E HA -0.113 4.249 4.350 0.019 0.000 0.195 8 E C 1.842 178.444 176.600 0.003 0.000 0.990 8 E CA 1.215 57.642 56.400 0.045 0.000 0.821 8 E CB -1.364 28.344 29.700 0.014 0.000 0.750 8 E HN 0.126 nan 8.360 nan 0.000 0.477 9 V N 0.805 120.664 119.914 -0.091 0.000 2.490 9 V HA -0.219 3.912 4.120 0.019 0.000 0.250 9 V C 2.121 178.070 176.094 -0.241 0.000 1.061 9 V CA 1.684 63.841 62.300 -0.238 0.000 1.064 9 V CB -0.865 30.731 31.823 -0.378 0.000 0.670 9 V HN 0.097 nan 8.190 nan 0.000 0.461 10 F N 0.516 120.434 119.950 -0.053 0.000 2.171 10 F HA -0.162 4.373 4.527 0.013 0.000 0.300 10 F C 2.311 178.114 175.800 0.005 0.000 1.090 10 F CA 1.727 59.714 58.000 -0.022 0.000 1.293 10 F CB -0.417 38.560 39.000 -0.038 0.000 1.013 10 F HN 0.223 nan 8.300 nan 0.000 0.486 11 D N 0.021 120.516 120.400 0.159 0.000 2.162 11 D HA -0.045 4.606 4.640 0.019 0.000 0.205 11 D C 2.495 178.848 176.300 0.089 0.000 0.964 11 D CA 0.761 54.827 54.000 0.109 0.000 0.847 11 D CB -0.531 40.320 40.800 0.086 0.000 0.988 11 D HN 0.221 nan 8.370 nan 0.000 0.480 12 L N 1.114 122.370 121.223 0.055 0.000 2.081 12 L HA -0.152 4.199 4.340 0.019 0.000 0.212 12 L C 2.377 179.358 176.870 0.185 0.000 1.080 12 L CA 1.079 55.964 54.840 0.075 0.000 0.754 12 L CB -0.421 41.615 42.059 -0.039 0.000 0.893 12 L HN 0.053 nan 8.230 nan 0.000 0.433 13 V N -4.437 115.542 119.914 0.109 0.000 3.649 13 V HA 0.246 4.378 4.120 0.019 0.000 0.275 13 V C 2.264 178.473 176.094 0.191 0.000 1.281 13 V CA 0.749 63.183 62.300 0.224 0.000 1.143 13 V CB -0.226 31.642 31.823 0.075 0.000 0.892 13 V HN 0.225 nan 8.190 nan 0.000 0.441 14 A N 0.909 123.817 122.820 0.147 0.000 1.902 14 A HA -0.212 4.119 4.320 0.019 0.000 0.217 14 A C 2.246 179.897 177.584 0.112 0.000 1.181 14 A CA 2.036 54.149 52.037 0.126 0.000 0.623 14 A CB -0.526 18.538 19.000 0.107 0.000 0.818 14 A HN 0.691 nan 8.150 nan 0.000 0.443 15 E N -0.320 119.940 120.200 0.100 0.000 2.051 15 E HA -0.230 4.132 4.350 0.019 0.000 0.192 15 E C 1.201 177.838 176.600 0.062 0.000 0.991 15 E CA 1.464 57.904 56.400 0.066 0.000 0.799 15 E CB -0.157 29.568 29.700 0.041 0.000 0.748 15 E HN 0.574 nan 8.360 nan 0.000 0.449 16 D N 0.120 120.559 120.400 0.065 0.000 2.234 16 D HA -0.118 4.534 4.640 0.019 0.000 0.205 16 D C 1.867 178.227 176.300 0.101 0.000 0.962 16 D CA 0.584 54.602 54.000 0.030 0.000 0.855 16 D CB -0.051 40.709 40.800 -0.068 0.000 0.951 16 D HN 0.190 nan 8.370 nan 0.000 0.500 17 K N 1.417 121.914 120.400 0.161 0.000 2.020 17 K HA -0.177 4.154 4.320 0.019 0.000 0.212 17 K C 2.066 178.815 176.600 0.248 0.000 1.050 17 K CA 1.589 58.031 56.287 0.259 0.000 0.929 17 K CB -0.055 32.588 32.500 0.238 0.000 0.714 17 K HN -0.035 nan 8.250 nan 0.000 0.443 18 A N 1.609 124.520 122.820 0.151 0.000 1.883 18 A HA -0.207 4.124 4.320 0.019 0.000 0.217 18 A C 2.236 179.883 177.584 0.104 0.000 1.186 18 A CA 1.798 53.900 52.037 0.108 0.000 0.624 18 A CB -0.684 18.360 19.000 0.073 0.000 0.822 18 A HN 0.503 nan 8.150 nan 0.000 0.444 19 R N -0.762 119.794 120.500 0.093 0.000 2.075 19 R HA -0.140 4.212 4.340 0.019 0.000 0.232 19 R C 2.153 178.516 176.300 0.106 0.000 1.126 19 R CA 1.967 58.108 56.100 0.067 0.000 0.963 19 R CB -0.671 29.649 30.300 0.034 0.000 0.858 19 R HN 0.550 nan 8.270 nan 0.000 0.435 20 c N 0.574 119.285 118.600 0.185 0.000 2.446 20 c HA 0.009 4.591 4.570 0.019 0.000 0.277 20 c C 2.700 177.070 174.090 0.468 0.000 1.275 20 c CA 0.611 57.135 56.329 0.325 0.000 1.727 20 c CB -0.740 41.913 42.510 0.239 0.000 2.010 20 c HN 0.570 nan 8.230 nan 0.000 0.486 21 M N 0.504 120.347 119.600 0.405 0.000 2.108 21 M HA -0.174 4.317 4.480 0.019 0.000 0.261 21 M C 2.414 178.774 176.300 0.100 0.000 1.066 21 M CA 1.689 57.084 55.300 0.158 0.000 1.107 21 M CB -0.619 31.984 32.600 0.006 0.000 1.356 21 M HN 0.334 nan 8.290 nan 0.000 0.406 22 S N 0.114 115.859 115.700 0.074 0.000 2.370 22 S HA -0.160 4.322 4.470 0.019 0.000 0.226 22 S C 1.718 176.305 174.600 -0.020 0.000 1.033 22 S CA 1.357 59.571 58.200 0.023 0.000 1.011 22 S CB -0.291 62.918 63.200 0.016 0.000 0.852 22 S HN 0.482 nan 8.310 nan 0.000 0.457 23 E N -0.205 119.954 120.200 -0.068 0.000 2.106 23 E HA -0.104 4.258 4.350 0.019 0.000 0.192 23 E C 1.249 177.608 176.600 -0.401 0.000 0.984 23 E CA 0.888 57.129 56.400 -0.264 0.000 0.806 23 E CB -0.032 29.436 29.700 -0.386 0.000 0.750 23 E HN 0.576 nan 8.360 nan 0.000 0.458 24 H N -1.295 117.837 119.070 0.104 0.000 2.652 24 H HA 0.200 4.767 4.556 0.018 0.000 0.274 24 H C 1.045 176.410 175.328 0.062 0.000 1.021 24 H CA 0.673 56.781 56.048 0.101 0.000 1.187 24 H CB 1.160 31.023 29.762 0.167 0.000 1.505 24 H HN 0.267 nan 8.280 nan 0.000 0.530 25 G N 2.229 111.083 108.800 0.091 0.000 2.225 25 G HA2 -0.298 3.673 3.960 0.019 0.000 0.267 25 G HA3 -0.298 3.673 3.960 0.019 0.000 0.267 25 G C 0.237 175.159 174.900 0.035 0.000 1.024 25 G CA 0.683 45.813 45.100 0.049 0.000 0.784 25 G HN 0.351 nan 8.290 nan 0.000 0.507 26 T N 1.216 115.785 114.554 0.025 0.000 2.919 26 T HA 0.520 4.882 4.350 0.019 0.000 0.302 26 T C 0.944 175.586 174.700 -0.096 0.000 1.031 26 T CA 0.570 62.630 62.100 -0.068 0.000 1.127 26 T CB 1.408 70.123 68.868 -0.257 0.000 0.952 26 T HN 0.899 nan 8.240 nan 0.000 0.540 27 T N 0.374 114.876 114.554 -0.087 0.000 2.929 27 T HA 0.326 4.687 4.350 0.019 0.000 0.284 27 T C 1.126 175.768 174.700 -0.097 0.000 1.014 27 T CA -0.912 61.146 62.100 -0.071 0.000 1.051 27 T CB 1.593 70.441 68.868 -0.034 0.000 1.028 27 T HN 0.356 nan 8.240 nan 0.000 0.485 28 Q N 1.309 121.068 119.800 -0.068 0.000 2.181 28 Q HA -0.017 4.335 4.340 0.019 0.000 0.205 28 Q C 2.260 178.246 176.000 -0.025 0.000 0.980 28 Q CA 2.181 57.955 55.803 -0.049 0.000 0.862 28 Q CB -1.058 27.668 28.738 -0.020 0.000 0.905 28 Q HN 0.930 nan 8.270 nan 0.000 0.429 29 A N 0.100 122.910 122.820 -0.017 0.000 1.865 29 A HA -0.284 4.047 4.320 0.019 0.000 0.217 29 A C 2.033 179.620 177.584 0.006 0.000 1.191 29 A CA 1.769 53.805 52.037 -0.001 0.000 0.623 29 A CB -0.686 18.314 19.000 0.000 0.000 0.826 29 A HN 0.558 nan 8.150 nan 0.000 0.444 30 Q N -0.588 119.209 119.800 -0.005 0.000 2.112 30 Q HA -0.187 4.165 4.340 0.019 0.000 0.206 30 Q C 2.072 178.089 176.000 0.029 0.000 0.987 30 Q CA 1.810 57.620 55.803 0.011 0.000 0.858 30 Q CB -0.408 28.327 28.738 -0.005 0.000 0.905 30 Q HN 0.775 nan 8.270 nan 0.000 0.420 31 I N 0.894 121.463 120.570 -0.002 0.000 2.226 31 I HA -0.267 3.915 4.170 0.019 0.000 0.245 31 I C 1.561 177.720 176.117 0.070 0.000 1.100 31 I CA 0.978 62.300 61.300 0.037 0.000 1.374 31 I CB -0.312 37.684 38.000 -0.006 0.000 1.057 31 I HN 0.143 nan 8.210 nan 0.000 0.413 32 D N 0.784 121.213 120.400 0.049 0.000 2.178 32 D HA -0.183 4.469 4.640 0.019 0.000 0.201 32 D C 1.730 178.067 176.300 0.063 0.000 0.980 32 D CA 1.144 55.177 54.000 0.055 0.000 0.842 32 D CB -0.421 40.401 40.800 0.036 0.000 0.948 32 D HN 0.268 nan 8.370 nan 0.000 0.472 33 D N 0.062 120.498 120.400 0.061 0.000 2.221 33 D HA -0.100 4.551 4.640 0.019 0.000 0.204 33 D C 2.153 178.507 176.300 0.090 0.000 0.982 33 D CA 0.250 54.290 54.000 0.067 0.000 0.857 33 D CB 0.055 40.892 40.800 0.061 0.000 0.934 33 D HN 0.066 nan 8.370 nan 0.000 0.475 34 V N 0.922 120.905 119.914 0.116 0.000 2.358 34 V HA -0.197 3.935 4.120 0.019 0.000 0.246 34 V C 2.449 178.640 176.094 0.161 0.000 1.047 34 V CA 1.708 64.102 62.300 0.157 0.000 1.035 34 V CB -0.633 31.319 31.823 0.216 0.000 0.658 34 V HN 0.190 nan 8.190 nan 0.000 0.452 35 A N -0.526 122.380 122.820 0.142 0.000 2.067 35 A HA -0.163 4.168 4.320 0.019 0.000 0.219 35 A C 2.125 179.769 177.584 0.101 0.000 1.158 35 A CA 1.385 53.501 52.037 0.131 0.000 0.661 35 A CB -0.370 18.693 19.000 0.104 0.000 0.801 35 A HN 0.529 nan 8.150 nan 0.000 0.452 36 K N -1.047 119.404 120.400 0.085 0.000 2.525 36 K HA 0.201 4.533 4.320 0.019 0.000 0.192 36 K C 0.941 177.582 176.600 0.069 0.000 1.029 36 K CA 0.516 56.844 56.287 0.068 0.000 1.029 36 K CB -0.108 32.425 32.500 0.056 0.000 0.814 36 K HN 0.612 nan 8.250 nan 0.000 0.503 37 G N 1.708 110.558 108.800 0.084 0.000 2.246 37 G HA2 -0.298 3.674 3.960 0.019 0.000 0.273 37 G HA3 -0.298 3.674 3.960 0.019 0.000 0.273 37 G C -0.305 174.631 174.900 0.061 0.000 1.055 37 G CA 0.261 45.405 45.100 0.072 0.000 0.851 37 G HN 0.495 nan 8.290 nan 0.000 0.500 38 N N -0.567 118.175 118.700 0.071 0.000 2.389 38 N HA 0.338 5.090 4.740 0.019 0.000 0.260 38 N C 0.313 175.874 175.510 0.086 0.000 1.191 38 N CA -0.703 52.388 53.050 0.068 0.000 0.885 38 N CB 0.717 39.238 38.487 0.057 0.000 1.162 38 N HN 0.367 nan 8.380 nan 0.000 0.512 39 L N 2.217 123.502 121.223 0.102 0.000 2.462 39 L HA 0.160 4.511 4.340 0.019 0.000 0.272 39 L C -0.086 176.908 176.870 0.206 0.000 1.166 39 L CA -0.052 54.877 54.840 0.149 0.000 0.880 39 L CB 0.348 42.483 42.059 0.127 0.000 1.142 39 L HN -0.021 nan 8.230 nan 0.000 0.473 40 V N 2.164 122.184 119.914 0.177 0.000 2.815 40 V HA 0.555 4.687 4.120 0.019 0.000 0.314 40 V C 0.051 176.125 176.094 -0.033 0.000 1.064 40 V CA -1.077 61.286 62.300 0.106 0.000 0.952 40 V CB 1.694 33.533 31.823 0.027 0.000 1.020 40 V HN 0.791 nan 8.190 nan 0.000 0.439 41 N N 2.304 120.765 118.700 -0.398 0.000 2.895 41 N HA 0.210 4.961 4.740 0.019 0.000 0.277 41 N C -0.436 174.889 175.510 -0.309 0.000 1.185 41 N CA 0.139 52.739 53.050 -0.750 0.000 1.106 41 N CB -0.492 37.221 38.487 -1.292 0.000 1.422 41 N HN 0.914 nan 8.380 nan 0.000 0.521 42 E N 1.758 121.870 120.200 -0.147 0.000 2.234 42 E HA 0.254 4.616 4.350 0.019 0.000 0.266 42 E C -1.859 174.727 176.600 -0.024 0.000 0.877 42 E CA -2.032 54.327 56.400 -0.068 0.000 0.758 42 E CB 1.976 31.660 29.700 -0.027 0.000 1.170 42 E HN 0.209 nan 8.360 nan 0.000 0.415 43 P HA -0.240 nan 4.420 nan 0.000 0.217 43 P C 1.353 178.687 177.300 0.057 0.000 1.148 43 P CA 1.319 64.427 63.100 0.015 0.000 0.828 43 P CB 0.171 31.886 31.700 0.025 0.000 0.783 44 S N -1.571 114.172 115.700 0.072 0.000 2.419 44 S HA -0.167 4.315 4.470 0.019 0.000 0.235 44 S C 1.826 176.495 174.600 0.115 0.000 1.019 44 S CA 1.209 59.473 58.200 0.107 0.000 0.982 44 S CB -1.115 62.126 63.200 0.068 0.000 0.789 44 S HN 0.063 nan 8.310 nan 0.000 0.490 45 I N 2.159 122.789 120.570 0.100 0.000 3.300 45 I HA 0.052 4.234 4.170 0.019 0.000 0.279 45 I C 2.378 178.610 176.117 0.192 0.000 1.172 45 I CA 1.315 62.707 61.300 0.153 0.000 1.431 45 I CB -0.479 37.596 38.000 0.126 0.000 1.240 45 I HN 0.458 nan 8.210 nan 0.000 0.453 46 T N -1.727 112.903 114.554 0.127 0.000 2.821 46 T HA -0.176 4.185 4.350 0.019 0.000 0.267 46 T C 1.995 176.745 174.700 0.084 0.000 1.046 46 T CA 1.688 63.868 62.100 0.133 0.000 1.139 46 T CB -1.510 67.415 68.868 0.095 0.000 0.871 46 T HN 0.382 nan 8.240 nan 0.000 0.454 47 c N 0.176 118.762 118.600 -0.022 0.000 2.464 47 c HA 0.194 4.775 4.570 0.019 0.000 0.278 47 c C 2.324 176.176 174.090 -0.396 0.000 1.375 47 c CA -0.287 55.912 56.329 -0.216 0.000 1.761 47 c CB -1.704 40.578 42.510 -0.379 0.000 1.944 47 c HN 0.627 nan 8.230 nan 0.000 0.509 48 Y N 2.002 122.129 120.300 -0.289 0.000 2.128 48 Y HA -0.231 4.329 4.550 0.018 0.000 0.284 48 Y C 2.404 178.300 175.900 -0.007 0.000 1.154 48 Y CA 1.769 59.817 58.100 -0.087 0.000 1.149 48 Y CB -0.531 37.955 38.460 0.042 0.000 0.976 48 Y HN 0.241 nan 8.280 nan 0.000 0.505 49 M N -1.485 118.095 119.600 -0.033 0.000 2.117 49 M HA -0.233 4.258 4.480 0.019 0.000 0.262 49 M C 2.132 178.379 176.300 -0.089 0.000 1.065 49 M CA 2.149 57.406 55.300 -0.072 0.000 1.114 49 M CB -0.858 31.865 32.600 0.206 0.000 1.361 49 M HN 0.450 nan 8.290 nan 0.000 0.408 50 Y N 0.446 120.699 120.300 -0.079 0.000 2.128 50 Y HA -0.340 4.223 4.550 0.022 0.000 0.284 50 Y C 2.701 178.543 175.900 -0.097 0.000 1.154 50 Y CA 1.910 59.973 58.100 -0.062 0.000 1.149 50 Y CB -0.787 37.638 38.460 -0.057 0.000 0.976 50 Y HN 0.360 nan 8.280 nan 0.000 0.505 51 c N -0.223 118.247 118.600 -0.217 0.000 2.429 51 c HA -0.157 4.425 4.570 0.019 0.000 0.277 51 c C 2.686 176.598 174.090 -0.297 0.000 1.262 51 c CA 1.303 57.517 56.329 -0.191 0.000 1.733 51 c CB -1.719 40.836 42.510 0.075 0.000 2.010 51 c HN 0.704 nan 8.230 nan 0.000 0.483 52 L N 0.571 121.567 121.223 -0.377 0.000 2.056 52 L HA 0.015 4.367 4.340 0.019 0.000 0.207 52 L C 2.368 179.152 176.870 -0.143 0.000 1.078 52 L CA 1.762 56.432 54.840 -0.282 0.000 0.749 52 L CB -0.807 40.989 42.059 -0.439 0.000 0.901 52 L HN 0.354 nan 8.230 nan 0.000 0.433 53 L N -0.834 120.252 121.223 -0.227 0.000 2.012 53 L HA -0.220 4.131 4.340 0.019 0.000 0.210 53 L C 2.627 179.383 176.870 -0.190 0.000 1.073 53 L CA 1.582 56.320 54.840 -0.169 0.000 0.748 53 L CB -0.771 41.182 42.059 -0.177 0.000 0.891 53 L HN 0.330 nan 8.230 nan 0.000 0.431 54 E N 0.669 120.630 120.200 -0.399 0.000 2.118 54 E HA -0.245 4.117 4.350 0.019 0.000 0.195 54 E C 2.133 178.582 176.600 -0.251 0.000 0.992 54 E CA 1.435 57.613 56.400 -0.370 0.000 0.804 54 E CB 0.033 29.389 29.700 -0.575 0.000 0.741 54 E HN 0.446 nan 8.360 nan 0.000 0.458 55 A N -0.358 122.291 122.820 -0.284 0.000 2.019 55 A HA -0.126 4.205 4.320 0.019 0.000 0.219 55 A C 1.450 178.639 177.584 -0.659 0.000 1.164 55 A CA 0.983 52.764 52.037 -0.426 0.000 0.644 55 A CB -0.488 18.228 19.000 -0.473 0.000 0.805 55 A HN 0.241 nan 8.150 nan 0.000 0.449 56 F N -0.602 119.277 119.950 -0.119 0.000 2.668 56 F HA 0.244 4.776 4.527 0.007 0.000 0.301 56 F C 1.141 176.894 175.800 -0.078 0.000 1.106 56 F CA 0.342 58.289 58.000 -0.088 0.000 1.289 56 F CB 0.048 38.993 39.000 -0.093 0.000 1.006 56 F HN 0.110 nan 8.300 nan 0.000 0.535 57 S N 0.006 115.697 115.700 -0.015 0.000 3.476 57 S HA -0.235 4.246 4.470 0.019 0.000 0.309 57 S C 1.306 175.910 174.600 0.007 0.000 1.222 57 S CA 0.645 58.836 58.200 -0.016 0.000 0.922 57 S CB -1.952 61.246 63.200 -0.004 0.000 1.023 57 S HN 0.456 nan 8.310 nan 0.000 0.591 58 L N 0.020 121.249 121.223 0.010 0.000 2.291 58 L HA 0.091 4.442 4.340 0.019 0.000 0.214 58 L C 1.048 177.919 176.870 0.001 0.000 1.120 58 L CA 1.080 55.924 54.840 0.006 0.000 0.799 58 L CB -0.016 42.038 42.059 -0.009 0.000 0.925 58 L HN 0.540 nan 8.230 nan 0.000 0.446 59 V N -4.440 115.458 119.914 -0.026 0.000 3.007 59 V HA 0.524 4.656 4.120 0.019 0.000 0.311 59 V C -0.951 175.154 176.094 0.018 0.000 1.120 59 V CA -1.206 61.100 62.300 0.011 0.000 0.980 59 V CB 1.959 33.803 31.823 0.034 0.000 1.033 59 V HN 0.081 nan 8.190 nan 0.000 0.429 60 D N 0.616 121.061 120.400 0.075 0.000 2.478 60 D HA 0.266 4.918 4.640 0.019 0.000 0.274 60 D C 0.516 176.919 176.300 0.172 0.000 1.234 60 D CA -0.192 53.861 54.000 0.087 0.000 1.069 60 D CB 0.383 41.221 40.800 0.064 0.000 1.113 60 D HN 0.471 nan 8.370 nan 0.000 0.571 61 D N -1.074 119.404 120.400 0.131 0.000 2.310 61 D HA -0.078 4.574 4.640 0.019 0.000 0.212 61 D C 0.618 176.977 176.300 0.097 0.000 0.965 61 D CA 0.836 54.921 54.000 0.141 0.000 0.879 61 D CB 0.068 40.914 40.800 0.077 0.000 0.921 61 D HN 0.525 nan 8.370 nan 0.000 0.510 62 E N -0.503 119.749 120.200 0.086 0.000 2.501 62 E HA 0.380 4.742 4.350 0.019 0.000 0.200 62 E C 0.577 177.219 176.600 0.070 0.000 1.016 62 E CA 0.068 56.495 56.400 0.045 0.000 0.921 62 E CB 0.699 30.418 29.700 0.031 0.000 1.034 62 E HN 0.081 nan 8.360 nan 0.000 0.468 63 A N 1.350 124.275 122.820 0.174 0.000 2.860 63 A HA -0.264 4.068 4.320 0.019 0.000 0.267 63 A C -0.278 177.390 177.584 0.139 0.000 1.421 63 A CA 0.792 52.972 52.037 0.237 0.000 0.831 63 A CB -2.533 16.566 19.000 0.165 0.000 1.041 63 A HN 0.459 nan 8.150 nan 0.000 0.623 64 N N -0.595 118.166 118.700 0.101 0.000 2.458 64 N HA 0.428 5.180 4.740 0.019 0.000 0.270 64 N C -0.044 175.508 175.510 0.070 0.000 1.102 64 N CA -0.189 52.903 53.050 0.071 0.000 0.967 64 N CB 1.273 39.791 38.487 0.051 0.000 1.078 64 N HN 0.207 nan 8.380 nan 0.000 0.471 65 V N 2.015 121.969 119.914 0.066 0.000 2.614 65 V HA -0.015 4.116 4.120 0.019 0.000 0.291 65 V C 0.392 176.512 176.094 0.043 0.000 1.049 65 V CA -0.145 62.191 62.300 0.061 0.000 1.038 65 V CB 1.091 32.959 31.823 0.074 0.000 0.980 65 V HN 0.682 nan 8.190 nan 0.000 0.481 66 D N 4.024 124.444 120.400 0.035 0.000 2.374 66 D HA 0.098 4.749 4.640 0.019 0.000 0.240 66 D C 1.091 177.405 176.300 0.024 0.000 1.229 66 D CA 0.011 54.027 54.000 0.026 0.000 0.895 66 D CB 0.965 41.779 40.800 0.022 0.000 1.046 66 D HN 0.654 nan 8.370 nan 0.000 0.498 67 E N 2.159 122.373 120.200 0.023 0.000 2.077 67 E HA -0.181 4.181 4.350 0.019 0.000 0.193 67 E C 0.869 177.477 176.600 0.013 0.000 0.989 67 E CA 0.921 57.333 56.400 0.020 0.000 0.800 67 E CB 0.322 30.033 29.700 0.018 0.000 0.746 67 E HN 0.503 nan 8.360 nan 0.000 0.452 68 D N 0.615 121.022 120.400 0.011 0.000 2.117 68 D HA -0.133 4.518 4.640 0.019 0.000 0.197 68 D C 1.956 178.261 176.300 0.008 0.000 0.987 68 D CA 0.914 54.919 54.000 0.008 0.000 0.829 68 D CB -0.146 40.659 40.800 0.008 0.000 0.961 68 D HN 0.208 nan 8.370 nan 0.000 0.460 69 I N 0.189 120.766 120.570 0.013 0.000 2.353 69 I HA -0.187 3.995 4.170 0.019 0.000 0.248 69 I C 2.474 178.596 176.117 0.009 0.000 1.119 69 I CA 0.489 61.798 61.300 0.015 0.000 1.417 69 I CB -0.137 37.877 38.000 0.024 0.000 1.078 69 I HN -0.032 nan 8.210 nan 0.000 0.421 70 M N 0.768 120.373 119.600 0.008 0.000 2.065 70 M HA -0.236 4.255 4.480 0.019 0.000 0.259 70 M C 2.287 178.585 176.300 -0.003 0.000 1.069 70 M CA 2.035 57.335 55.300 0.001 0.000 1.110 70 M CB -0.064 32.544 32.600 0.012 0.000 1.328 70 M HN 0.149 nan 8.290 nan 0.000 0.405 71 L N -0.635 120.586 121.223 -0.003 0.000 2.083 71 L HA -0.124 4.228 4.340 0.019 0.000 0.209 71 L C 2.564 179.426 176.870 -0.014 0.000 1.083 71 L CA 1.213 56.045 54.840 -0.013 0.000 0.752 71 L CB -1.259 40.792 42.059 -0.013 0.000 0.899 71 L HN 0.519 nan 8.230 nan 0.000 0.433 72 G N -0.076 108.720 108.800 -0.006 0.000 2.440 72 G HA2 -0.264 3.708 3.960 0.019 0.000 0.218 72 G HA3 -0.264 3.708 3.960 0.019 0.000 0.218 72 G C 1.636 176.532 174.900 -0.008 0.000 1.154 72 G CA 0.615 45.712 45.100 -0.005 0.000 0.767 72 G HN 0.279 nan 8.290 nan 0.000 0.552 73 L N -0.026 121.190 121.223 -0.011 0.000 2.156 73 L HA 0.271 4.623 4.340 0.019 0.000 0.208 73 L C 1.062 177.935 176.870 0.005 0.000 1.095 73 L CA 0.017 54.844 54.840 -0.022 0.000 0.770 73 L CB -0.123 41.903 42.059 -0.055 0.000 0.914 73 L HN 0.094 nan 8.230 nan 0.000 0.439 74 L N 1.214 122.444 121.223 0.012 0.000 2.461 74 L HA 0.118 4.469 4.340 0.019 0.000 0.272 74 L C -1.844 175.016 176.870 -0.017 0.000 1.197 74 L CA -1.642 53.206 54.840 0.013 0.000 0.836 74 L CB -0.109 41.921 42.059 -0.049 0.000 1.105 74 L HN 0.007 nan 8.230 nan 0.000 0.477 75 P HA 0.060 nan 4.420 nan 0.000 0.273 75 P C -0.278 176.980 177.300 -0.069 0.000 1.250 75 P CA -0.393 62.694 63.100 -0.023 0.000 0.793 75 P CB 0.683 32.396 31.700 0.022 0.000 1.011 76 D N -0.217 120.155 120.400 -0.048 0.000 2.149 76 D HA -0.193 4.459 4.640 0.019 0.000 0.198 76 D C 1.810 178.063 176.300 -0.079 0.000 0.990 76 D CA 1.383 55.351 54.000 -0.053 0.000 0.839 76 D CB -0.412 40.368 40.800 -0.034 0.000 0.948 76 D HN 0.562 nan 8.370 nan 0.000 0.460 77 Q N 0.015 119.762 119.800 -0.088 0.000 2.152 77 Q HA -0.130 4.221 4.340 0.019 0.000 0.206 77 Q C 1.732 177.627 176.000 -0.176 0.000 0.985 77 Q CA 0.959 56.696 55.803 -0.110 0.000 0.863 77 Q CB -0.018 28.664 28.738 -0.093 0.000 0.904 77 Q HN 0.312 nan 8.270 nan 0.000 0.422 78 L N 0.262 121.333 121.223 -0.253 0.000 2.607 78 L HA 0.021 4.372 4.340 0.019 0.000 0.228 78 L C 2.021 178.764 176.870 -0.211 0.000 1.123 78 L CA -0.119 54.522 54.840 -0.332 0.000 0.890 78 L CB 0.015 41.706 42.059 -0.614 0.000 1.103 78 L HN 0.246 nan 8.230 nan 0.000 0.468 79 Q N 0.401 120.116 119.800 -0.143 0.000 2.096 79 Q HA -0.282 4.070 4.340 0.019 0.000 0.204 79 Q C 1.791 177.744 176.000 -0.077 0.000 0.982 79 Q CA 1.728 57.475 55.803 -0.094 0.000 0.850 79 Q CB -0.035 28.663 28.738 -0.066 0.000 0.901 79 Q HN 0.575 nan 8.270 nan 0.000 0.422 80 E N 0.723 120.877 120.200 -0.076 0.000 2.031 80 E HA -0.165 4.196 4.350 0.019 0.000 0.193 80 E C 2.093 178.658 176.600 -0.058 0.000 0.994 80 E CA 0.803 57.168 56.400 -0.057 0.000 0.800 80 E CB 0.113 29.782 29.700 -0.052 0.000 0.752 80 E HN 0.228 nan 8.360 nan 0.000 0.447 81 R N -0.006 120.446 120.500 -0.080 0.000 2.081 81 R HA -0.107 4.245 4.340 0.019 0.000 0.235 81 R C 2.407 178.672 176.300 -0.058 0.000 1.131 81 R CA 1.140 57.197 56.100 -0.071 0.000 0.960 81 R CB -0.309 29.930 30.300 -0.102 0.000 0.856 81 R HN 0.190 nan 8.270 nan 0.000 0.436 82 A N 0.809 123.583 122.820 -0.078 0.000 1.930 82 A HA -0.210 4.122 4.320 0.019 0.000 0.217 82 A C 2.093 179.666 177.584 -0.018 0.000 1.175 82 A CA 1.154 53.163 52.037 -0.046 0.000 0.627 82 A CB -0.411 18.546 19.000 -0.072 0.000 0.815 82 A HN 0.335 nan 8.150 nan 0.000 0.443 83 Q N -0.464 119.320 119.800 -0.027 0.000 2.084 83 Q HA -0.165 4.187 4.340 0.019 0.000 0.202 83 Q C 2.336 178.331 176.000 -0.008 0.000 0.978 83 Q CA 1.845 57.639 55.803 -0.014 0.000 0.844 83 Q CB -0.205 28.521 28.738 -0.019 0.000 0.898 83 Q HN 0.640 nan 8.270 nan 0.000 0.426 84 S N -0.840 114.852 115.700 -0.013 0.000 2.348 84 S HA -0.131 4.350 4.470 0.019 0.000 0.221 84 S C 1.885 176.485 174.600 0.000 0.000 1.033 84 S CA 1.308 59.503 58.200 -0.008 0.000 1.010 84 S CB -0.415 62.778 63.200 -0.012 0.000 0.891 84 S HN 0.393 nan 8.310 nan 0.000 0.442 85 V N 1.545 121.463 119.914 0.006 0.000 2.515 85 V HA -0.090 4.042 4.120 0.019 0.000 0.250 85 V C 2.195 178.304 176.094 0.025 0.000 1.058 85 V CA 2.083 64.394 62.300 0.019 0.000 1.064 85 V CB -0.465 31.381 31.823 0.038 0.000 0.675 85 V HN 0.581 nan 8.190 nan 0.000 0.461 86 M N -0.442 119.175 119.600 0.028 0.000 2.175 86 M HA 0.003 4.494 4.480 0.019 0.000 0.264 86 M C 2.190 178.501 176.300 0.018 0.000 1.063 86 M CA 1.772 57.091 55.300 0.032 0.000 1.119 86 M CB -0.862 31.758 32.600 0.032 0.000 1.377 86 M HN 0.448 nan 8.290 nan 0.000 0.415 87 G N 0.780 109.586 108.800 0.010 0.000 2.459 87 G HA2 -0.218 3.753 3.960 0.019 0.000 0.217 87 G HA3 -0.218 3.753 3.960 0.019 0.000 0.217 87 G C 1.628 176.529 174.900 0.003 0.000 1.183 87 G CA 0.837 45.941 45.100 0.005 0.000 0.776 87 G HN 0.362 nan 8.290 nan 0.000 0.552 88 K N -0.745 119.656 120.400 0.001 0.000 2.074 88 K HA -0.100 4.232 4.320 0.019 0.000 0.209 88 K C 2.291 178.886 176.600 -0.008 0.000 1.048 88 K CA 1.441 57.726 56.287 -0.004 0.000 0.926 88 K CB -0.232 32.265 32.500 -0.005 0.000 0.713 88 K HN 0.385 nan 8.250 nan 0.000 0.444 89 c N -0.188 118.409 118.600 -0.005 0.000 3.065 89 c HA 0.323 4.905 4.570 0.019 0.000 0.285 89 c C 0.706 174.791 174.090 -0.008 0.000 1.257 89 c CA -0.644 55.676 56.329 -0.016 0.000 1.691 89 c CB -0.131 42.365 42.510 -0.023 0.000 2.089 89 c HN 0.205 nan 8.230 nan 0.000 0.630 90 L N 2.126 123.353 121.223 0.006 0.000 2.334 90 L HA 0.488 4.839 4.340 0.019 0.000 0.272 90 L C -1.990 174.885 176.870 0.008 0.000 1.020 90 L CA -1.444 53.403 54.840 0.012 0.000 0.812 90 L CB 0.732 42.805 42.059 0.025 0.000 1.264 90 L HN -0.024 nan 8.230 nan 0.000 0.439 91 P HA 0.132 nan 4.420 nan 0.000 0.274 91 P C -0.598 176.710 177.300 0.012 0.000 1.237 91 P CA -0.419 62.690 63.100 0.015 0.000 0.793 91 P CB 0.501 32.209 31.700 0.014 0.000 0.977 92 T N -1.341 113.225 114.554 0.021 0.000 2.932 92 T HA 0.398 4.760 4.350 0.019 0.000 0.312 92 T C 0.294 175.000 174.700 0.011 0.000 1.071 92 T CA -0.469 61.641 62.100 0.017 0.000 1.128 92 T CB -0.196 68.694 68.868 0.037 0.000 0.984 92 T HN 0.586 nan 8.240 nan 0.000 0.549 93 S N 0.555 116.257 115.700 0.003 0.000 2.540 93 S HA 0.896 5.378 4.470 0.019 0.000 0.275 93 S C -0.277 174.326 174.600 0.004 0.000 1.123 93 S CA -0.317 57.885 58.200 0.003 0.000 0.907 93 S CB 1.769 64.969 63.200 -0.001 0.000 1.081 93 S HN 1.795 nan 8.310 nan 0.000 0.476 94 G N 0.716 109.518 108.800 0.004 0.000 2.316 94 G HA2 0.413 4.384 3.960 0.019 0.000 0.296 94 G HA3 0.413 4.384 3.960 0.019 0.000 0.296 94 G C 0.263 175.161 174.900 -0.004 0.000 1.399 94 G CA -0.028 45.076 45.100 0.006 0.000 0.833 94 G HN 1.456 nan 8.290 nan 0.000 0.565 95 S N -0.926 114.769 115.700 -0.007 0.000 2.371 95 S HA 0.209 4.691 4.470 0.019 0.000 0.224 95 S C 0.672 175.256 174.600 -0.028 0.000 1.029 95 S CA 2.017 60.207 58.200 -0.016 0.000 0.978 95 S CB -0.272 62.917 63.200 -0.018 0.000 0.833 95 S HN 1.225 nan 8.310 nan 0.000 0.466 96 D N -0.628 119.749 120.400 -0.038 0.000 2.652 96 D HA 0.363 5.015 4.640 0.019 0.000 0.285 96 D C 0.050 176.296 176.300 -0.091 0.000 1.173 96 D CA -0.905 53.055 54.000 -0.066 0.000 0.981 96 D CB -0.039 40.718 40.800 -0.072 0.000 1.440 96 D HN -0.157 nan 8.370 nan 0.000 0.485 97 N N -0.406 118.187 118.700 -0.178 0.000 2.149 97 N HA -0.102 4.649 4.740 0.019 0.000 0.188 97 N C 1.573 176.978 175.510 -0.175 0.000 1.019 97 N CA 1.283 54.167 53.050 -0.277 0.000 0.857 97 N CB -0.647 37.403 38.487 -0.729 0.000 0.997 97 N HN 0.496 nan 8.380 nan 0.000 0.426 98 c N 0.401 118.910 118.600 -0.151 0.000 2.453 98 c HA 0.015 4.597 4.570 0.019 0.000 0.277 98 c C 2.415 176.522 174.090 0.028 0.000 1.262 98 c CA 0.144 56.449 56.329 -0.040 0.000 1.718 98 c CB -1.428 41.049 42.510 -0.054 0.000 2.031 98 c HN 0.503 nan 8.230 nan 0.000 0.480 99 N N 0.830 119.533 118.700 0.005 0.000 2.166 99 N HA -0.129 4.622 4.740 0.019 0.000 0.186 99 N C 1.716 177.274 175.510 0.079 0.000 1.019 99 N CA 1.159 54.240 53.050 0.052 0.000 0.856 99 N CB -0.170 38.324 38.487 0.011 0.000 0.993 99 N HN 0.534 nan 8.380 nan 0.000 0.426 100 K N 0.123 120.545 120.400 0.036 0.000 2.063 100 K HA -0.102 4.229 4.320 0.019 0.000 0.208 100 K C 1.435 178.060 176.600 0.042 0.000 1.048 100 K CA 0.911 57.219 56.287 0.035 0.000 0.928 100 K CB -0.029 32.489 32.500 0.030 0.000 0.713 100 K HN 0.169 nan 8.250 nan 0.000 0.442 101 I N -0.041 120.579 120.570 0.083 0.000 2.353 101 I HA -0.221 3.961 4.170 0.019 0.000 0.248 101 I C 2.207 178.313 176.117 -0.018 0.000 1.119 101 I CA 1.175 62.527 61.300 0.086 0.000 1.417 101 I CB -1.145 36.976 38.000 0.202 0.000 1.078 101 I HN 0.143 nan 8.210 nan 0.000 0.421 102 Y N 2.550 122.808 120.300 -0.071 0.000 2.128 102 Y HA -0.287 4.274 4.550 0.019 0.000 0.284 102 Y C 2.314 178.112 175.900 -0.170 0.000 1.154 102 Y CA 2.195 60.225 58.100 -0.116 0.000 1.149 102 Y CB -0.657 37.765 38.460 -0.064 0.000 0.976 102 Y HN 0.287 nan 8.280 nan 0.000 0.505 103 N N -0.247 118.388 118.700 -0.108 0.000 2.120 103 N HA -0.206 4.545 4.740 0.019 0.000 0.188 103 N C 1.707 177.049 175.510 -0.281 0.000 1.024 103 N CA 1.102 54.041 53.050 -0.185 0.000 0.852 103 N CB -0.332 38.133 38.487 -0.038 0.000 1.003 103 N HN 0.314 nan 8.380 nan 0.000 0.424 104 L N 1.427 122.495 121.223 -0.259 0.000 2.017 104 L HA -0.062 4.290 4.340 0.019 0.000 0.208 104 L C 2.204 178.697 176.870 -0.628 0.000 1.073 104 L CA 1.486 56.137 54.840 -0.315 0.000 0.745 104 L CB -0.853 41.091 42.059 -0.191 0.000 0.894 104 L HN 0.101 nan 8.230 nan 0.000 0.432 105 A N -0.502 121.728 122.820 -0.982 0.000 1.883 105 A HA -0.213 4.118 4.320 0.019 0.000 0.217 105 A C 2.260 179.353 177.584 -0.817 0.000 1.186 105 A CA 1.907 53.071 52.037 -1.454 0.000 0.624 105 A CB -0.565 17.602 19.000 -1.389 0.000 0.822 105 A HN 0.427 nan 8.150 nan 0.000 0.444 106 K N -0.541 119.451 120.400 -0.679 0.000 2.057 106 K HA -0.139 4.193 4.320 0.019 0.000 0.207 106 K C 2.153 178.568 176.600 -0.309 0.000 1.049 106 K CA 1.231 57.227 56.287 -0.485 0.000 0.931 106 K CB -1.383 30.794 32.500 -0.538 0.000 0.714 106 K HN 0.601 nan 8.250 nan 0.000 0.440 107 c N 0.975 119.402 118.600 -0.289 0.000 2.413 107 c HA -0.107 4.475 4.570 0.019 0.000 0.277 107 c C 2.737 176.747 174.090 -0.133 0.000 1.228 107 c CA 0.821 57.045 56.329 -0.175 0.000 1.731 107 c CB -0.765 41.658 42.510 -0.145 0.000 2.042 107 c HN 0.241 nan 8.230 nan 0.000 0.468 108 V N 0.532 120.348 119.914 -0.162 0.000 2.343 108 V HA -0.256 3.876 4.120 0.019 0.000 0.247 108 V C 2.509 178.597 176.094 -0.011 0.000 1.051 108 V CA 2.302 64.578 62.300 -0.039 0.000 1.036 108 V CB -0.924 30.941 31.823 0.069 0.000 0.654 108 V HN 0.624 nan 8.190 nan 0.000 0.451 109 Q N -0.520 119.235 119.800 -0.074 0.000 2.291 109 Q HA -0.220 4.131 4.340 0.019 0.000 0.205 109 Q C 2.266 178.255 176.000 -0.019 0.000 0.970 109 Q CA 1.255 57.045 55.803 -0.020 0.000 0.876 109 Q CB -0.120 28.580 28.738 -0.063 0.000 0.935 109 Q HN 0.731 nan 8.270 nan 0.000 0.455 110 E N 0.334 120.506 120.200 -0.046 0.000 2.077 110 E HA -0.191 4.171 4.350 0.019 0.000 0.193 110 E C 1.756 178.352 176.600 -0.008 0.000 0.989 110 E CA 1.659 58.040 56.400 -0.032 0.000 0.800 110 E CB 0.178 29.851 29.700 -0.045 0.000 0.746 110 E HN 0.353 nan 8.360 nan 0.000 0.452 111 S N -1.196 114.504 115.700 0.000 0.000 2.514 111 S HA 0.350 4.832 4.470 0.019 0.000 0.223 111 S C 0.739 175.356 174.600 0.029 0.000 1.046 111 S CA 0.022 58.229 58.200 0.011 0.000 0.914 111 S CB 1.235 64.439 63.200 0.006 0.000 0.807 111 S HN 0.241 nan 8.310 nan 0.000 0.497 112 A N 2.261 125.109 122.820 0.047 0.000 3.370 112 A HA 0.613 4.945 4.320 0.019 0.000 0.295 112 A C -2.027 175.635 177.584 0.129 0.000 1.030 112 A CA -1.142 50.941 52.037 0.077 0.000 0.883 112 A CB 0.657 19.698 19.000 0.069 0.000 1.191 112 A HN 0.258 nan 8.150 nan 0.000 0.507 113 P HA -0.169 nan 4.420 nan 0.000 0.218 113 P C 0.679 178.122 177.300 0.239 0.000 1.149 113 P CA 1.576 64.771 63.100 0.159 0.000 0.817 113 P CB 0.121 31.888 31.700 0.112 0.000 0.785 114 D N -0.478 120.063 120.400 0.235 0.000 2.347 114 D HA -0.054 4.598 4.640 0.019 0.000 0.215 114 D C 1.685 178.296 176.300 0.518 0.000 0.976 114 D CA 0.414 54.614 54.000 0.334 0.000 0.884 114 D CB -0.987 39.991 40.800 0.297 0.000 0.915 114 D HN 0.069 nan 8.370 nan 0.000 0.526 115 V N -0.261 119.882 119.914 0.382 0.000 2.649 115 V HA -0.049 4.083 4.120 0.019 0.000 0.248 115 V C 1.008 177.406 176.094 0.506 0.000 1.054 115 V CA 0.259 62.785 62.300 0.378 0.000 1.073 115 V CB -0.450 31.474 31.823 0.168 0.000 0.699 115 V HN 0.347 nan 8.190 nan 0.000 0.463 116 W N 2.692 124.146 121.300 0.257 0.000 2.388 116 W HA 0.407 5.082 4.660 0.024 0.000 0.308 116 W C -0.881 175.782 176.519 0.241 0.000 1.263 116 W CA -0.595 56.855 57.345 0.175 0.000 1.286 116 W CB 0.962 30.462 29.460 0.068 0.000 1.294 116 W HN 0.242 nan 8.180 nan 0.000 0.493 117 F N 5.014 124.748 119.950 -0.360 0.000 2.577 117 F HA 0.764 5.301 4.527 0.016 0.000 0.318 117 F C -1.801 173.764 175.800 -0.392 0.000 1.065 117 F CA -1.220 56.620 58.000 -0.266 0.000 0.929 117 F CB 0.980 39.798 39.000 -0.303 0.000 1.237 117 F HN -0.134 nan 8.300 nan 0.000 0.468 118 V N 4.723 124.538 119.914 -0.164 0.000 2.656 118 V HA 0.651 4.783 4.120 0.019 0.000 0.307 118 V C -0.036 176.114 176.094 0.093 0.000 1.051 118 V CA -0.676 61.541 62.300 -0.140 0.000 0.893 118 V CB 1.678 33.548 31.823 0.080 0.000 0.999 118 V HN 0.942 nan 8.190 nan 0.000 0.426 119 I N 0.000 120.627 120.570 0.095 0.000 2.984 119 I HA 0.000 4.182 4.170 0.019 0.000 0.288 119 I CA 0.000 61.402 61.300 0.171 0.000 1.566 119 I CB 0.000 38.075 38.000 0.125 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494