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 2qbe_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.322 55.300 0.038 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 0.112 120.549 120.400 0.062 0.000 2.743 2 K HA 0.494 4.814 4.320 0.000 0.000 0.293 2 K C -1.641 175.030 176.600 0.118 0.000 0.874 2 K CA -0.056 56.276 56.287 0.076 0.000 0.675 2 K CB 1.339 33.874 32.500 0.058 0.000 1.317 2 K HN 0.267 nan 8.250 nan 0.000 0.354 3 T N -0.723 113.913 114.554 0.137 0.000 4.054 3 T HA 0.258 4.608 4.350 0.000 0.000 0.353 3 T C -0.712 173.990 174.700 0.004 0.000 0.979 3 T CA -0.678 61.564 62.100 0.236 0.000 1.047 3 T CB -0.065 69.077 68.868 0.457 0.000 1.121 3 T HN 0.556 nan 8.240 nan 0.000 0.469 4 F N 3.031 122.866 119.950 -0.192 0.000 2.452 4 F HA 0.207 4.734 4.527 0.000 0.000 0.403 4 F C 0.615 175.862 175.800 -0.921 0.000 0.972 4 F CA 1.089 58.851 58.000 -0.397 0.000 1.194 4 F CB 0.479 39.331 39.000 -0.246 0.000 0.908 4 F HN 0.778 nan 8.300 nan 0.000 0.555 5 T N 6.965 120.701 114.554 -1.364 0.000 2.963 5 T HA 0.619 4.969 4.350 0.000 0.000 0.328 5 T C -0.340 173.669 174.700 -1.151 0.000 1.048 5 T CA -0.277 61.112 62.100 -1.185 0.000 1.033 5 T CB 0.000 68.595 68.868 -0.456 0.000 1.010 5 T HN 1.081 nan 8.240 nan 0.000 0.469 6 A N 5.744 127.756 122.820 -1.347 0.000 2.572 6 A HA 0.290 4.610 4.320 0.000 0.000 0.256 6 A C 0.539 177.954 177.584 -0.281 0.000 1.041 6 A CA 0.275 51.944 52.037 -0.613 0.000 0.790 6 A CB -0.026 18.821 19.000 -0.254 0.000 0.947 6 A HN 0.737 nan 8.150 nan 0.000 0.518 7 K N 4.160 124.488 120.400 -0.120 0.000 2.276 7 K HA 0.227 4.547 4.320 0.000 0.000 0.283 7 K C -2.179 174.416 176.600 -0.009 0.000 1.044 7 K CA -2.232 54.029 56.287 -0.043 0.000 0.944 7 K CB 0.477 32.978 32.500 0.001 0.000 1.012 7 K HN 0.282 nan 8.250 nan 0.000 0.472 8 P HA -0.190 nan 4.420 nan 0.000 0.220 8 P C 0.287 177.606 177.300 0.031 0.000 1.144 8 P CA 1.385 64.494 63.100 0.014 0.000 0.800 8 P CB 0.417 32.131 31.700 0.023 0.000 0.772 9 E N -1.568 118.652 120.200 0.033 0.000 2.075 9 E HA -0.048 4.302 4.350 0.000 0.000 0.190 9 E C 1.274 177.905 176.600 0.050 0.000 0.969 9 E CA 1.170 57.595 56.400 0.041 0.000 0.815 9 E CB -1.346 28.375 29.700 0.035 0.000 0.776 9 E HN 0.206 nan 8.360 nan 0.000 0.457 10 T N 0.024 114.611 114.554 0.055 0.000 3.820 10 T HA 0.315 4.665 4.350 0.000 0.000 0.224 10 T C 0.147 174.898 174.700 0.086 0.000 0.869 10 T CA -0.475 61.668 62.100 0.071 0.000 0.932 10 T CB -0.906 68.014 68.868 0.087 0.000 1.259 10 T HN -0.193 nan 8.240 nan 0.000 0.676 11 V N 2.117 122.077 119.914 0.077 0.000 2.966 11 V HA 0.463 4.583 4.120 0.000 0.000 0.317 11 V C 1.378 177.529 176.094 0.095 0.000 1.070 11 V CA -0.991 61.359 62.300 0.084 0.000 1.008 11 V CB 2.002 33.867 31.823 0.069 0.000 1.070 11 V HN 0.547 nan 8.190 nan 0.000 0.457 12 K N 1.343 121.806 120.400 0.105 0.000 2.225 12 K HA 0.241 4.561 4.320 0.000 0.000 0.204 12 K C 0.992 177.682 176.600 0.150 0.000 1.047 12 K CA 0.014 56.371 56.287 0.117 0.000 0.970 12 K CB 0.148 32.718 32.500 0.117 0.000 0.939 12 K HN 0.501 nan 8.250 nan 0.000 0.472 13 R N 0.664 121.258 120.500 0.156 0.000 1.619 13 R HA -0.177 4.163 4.340 0.000 0.000 0.059 13 R C -0.785 175.662 176.300 0.245 0.000 0.951 13 R CA 2.113 58.331 56.100 0.197 0.000 1.904 13 R CB -2.504 27.980 30.300 0.307 0.000 0.286 13 R HN 0.661 nan 8.270 nan 0.000 0.719 14 D N -1.800 118.754 120.400 0.256 0.000 10.657 14 D HA -0.169 4.471 4.640 0.000 0.000 0.325 14 D C -0.573 175.869 176.300 0.237 0.000 3.084 14 D CA 1.478 55.612 54.000 0.224 0.000 2.723 14 D CB -0.738 40.196 40.800 0.224 0.000 1.185 14 D HN 0.285 nan 8.370 nan 0.000 0.923 15 W N 0.985 122.251 121.300 -0.057 0.000 2.436 15 W HA 0.655 5.315 4.660 0.000 0.000 0.347 15 W C 0.247 176.586 176.519 -0.300 0.000 1.136 15 W CA 0.011 57.346 57.345 -0.017 0.000 1.286 15 W CB 0.802 30.216 29.460 -0.076 0.000 1.253 15 W HN 0.338 nan 8.180 nan 0.000 0.617 16 Y N -0.496 119.962 120.300 0.263 0.000 2.705 16 Y HA 0.598 5.148 4.550 0.000 0.000 0.332 16 Y C -0.885 175.080 175.900 0.109 0.000 1.221 16 Y CA -1.420 56.763 58.100 0.138 0.000 1.059 16 Y CB 1.586 40.081 38.460 0.059 0.000 1.298 16 Y HN -0.083 nan 8.280 nan 0.000 0.459 17 V N 2.234 122.281 119.914 0.223 0.000 2.509 17 V HA 0.436 4.556 4.120 0.000 0.000 0.289 17 V C -1.232 174.912 176.094 0.084 0.000 1.026 17 V CA -0.626 61.723 62.300 0.081 0.000 0.872 17 V CB 1.587 33.380 31.823 -0.048 0.000 1.017 17 V HN 0.535 nan 8.190 nan 0.000 0.436 18 V N 3.732 123.690 119.914 0.073 0.000 2.769 18 V HA 0.716 4.836 4.120 0.000 0.000 0.312 18 V C -1.092 175.034 176.094 0.053 0.000 1.058 18 V CA -0.299 62.034 62.300 0.055 0.000 0.952 18 V CB 2.387 34.232 31.823 0.036 0.000 1.019 18 V HN 0.925 nan 8.190 nan 0.000 0.445 19 D N 4.022 124.451 120.400 0.048 0.000 2.408 19 D HA 0.584 5.224 4.640 0.000 0.000 0.243 19 D C -0.135 176.195 176.300 0.049 0.000 1.075 19 D CA -0.205 53.826 54.000 0.052 0.000 0.832 19 D CB 1.890 42.718 40.800 0.048 0.000 1.162 19 D HN 0.724 nan 8.370 nan 0.000 0.515 20 A N 3.540 126.394 122.820 0.056 0.000 3.260 20 A HA 0.352 4.672 4.320 0.000 0.000 0.268 20 A C 1.009 178.630 177.584 0.061 0.000 1.491 20 A CA -0.323 51.748 52.037 0.057 0.000 1.181 20 A CB -0.235 18.802 19.000 0.062 0.000 1.137 20 A HN 0.580 nan 8.150 nan 0.000 0.642 21 T N -0.024 114.562 114.554 0.052 0.000 3.000 21 T HA 0.082 4.432 4.350 0.000 0.000 0.233 21 T C 2.097 176.825 174.700 0.045 0.000 1.036 21 T CA 1.181 63.312 62.100 0.050 0.000 1.333 21 T CB -0.512 68.381 68.868 0.042 0.000 1.048 21 T HN 0.531 nan 8.240 nan 0.000 0.425 22 G N 2.505 111.326 108.800 0.035 0.000 2.559 22 G HA2 -0.061 3.899 3.960 0.000 0.000 0.216 22 G HA3 -0.061 3.899 3.960 0.000 0.000 0.216 22 G C 0.590 175.507 174.900 0.029 0.000 1.126 22 G CA 0.263 45.380 45.100 0.028 0.000 0.778 22 G HN 0.249 nan 8.290 nan 0.000 0.543 23 K N 0.658 121.079 120.400 0.036 0.000 2.494 23 K HA 0.019 4.339 4.320 0.000 0.000 0.273 23 K C 1.533 178.160 176.600 0.043 0.000 0.970 23 K CA 0.813 57.123 56.287 0.038 0.000 0.963 23 K CB 0.447 32.974 32.500 0.044 0.000 0.913 23 K HN 0.228 nan 8.250 nan 0.000 0.502 24 T N -0.891 113.686 114.554 0.039 0.000 3.086 24 T HA 0.078 4.429 4.350 0.000 0.000 0.250 24 T C 0.811 175.551 174.700 0.065 0.000 1.074 24 T CA -0.551 61.572 62.100 0.039 0.000 0.988 24 T CB -0.132 68.749 68.868 0.022 0.000 0.988 24 T HN 0.495 nan 8.240 nan 0.000 0.530 25 L N 0.074 121.345 121.223 0.080 0.000 0.590 25 L HA -0.167 4.173 4.340 0.000 0.000 0.356 25 L C 1.048 177.969 176.870 0.085 0.000 1.004 25 L CA 1.691 56.594 54.840 0.105 0.000 1.223 25 L CB -1.360 40.806 42.059 0.178 0.000 0.012 25 L HN 0.907 nan 8.230 nan 0.000 0.094 26 G N 3.709 112.559 108.800 0.083 0.000 4.236 26 G HA2 -0.436 3.524 3.960 0.000 0.000 0.222 26 G HA3 -0.436 3.524 3.960 0.000 0.000 0.222 26 G C 1.059 175.986 174.900 0.044 0.000 1.354 26 G CA 0.883 46.022 45.100 0.064 0.000 0.966 26 G HN 0.893 nan 8.290 nan 0.000 0.624 27 R N 0.730 121.253 120.500 0.038 0.000 2.328 27 R HA 0.252 4.592 4.340 0.000 0.000 0.207 27 R C 2.590 178.904 176.300 0.024 0.000 1.056 27 R CA 1.396 57.511 56.100 0.026 0.000 1.016 27 R CB -0.153 30.160 30.300 0.021 0.000 0.872 27 R HN 0.655 nan 8.270 nan 0.000 0.471 28 L N -2.564 118.678 121.223 0.031 0.000 2.547 28 L HA 0.378 4.718 4.340 0.000 0.000 0.218 28 L C 2.097 178.981 176.870 0.023 0.000 1.048 28 L CA 0.706 55.561 54.840 0.025 0.000 0.859 28 L CB -0.110 41.969 42.059 0.032 0.000 1.128 28 L HN -0.081 nan 8.230 nan 0.000 0.483 29 A N 0.197 123.039 122.820 0.035 0.000 1.908 29 A HA -0.229 4.091 4.320 0.000 0.000 0.218 29 A C 2.374 179.972 177.584 0.023 0.000 1.181 29 A CA 2.447 54.506 52.037 0.036 0.000 0.627 29 A CB -1.379 17.654 19.000 0.057 0.000 0.818 29 A HN 0.589 nan 8.150 nan 0.000 0.445 30 T N -1.045 113.522 114.554 0.021 0.000 2.652 30 T HA -0.227 4.123 4.350 0.000 0.000 0.267 30 T C 1.902 176.604 174.700 0.003 0.000 1.039 30 T CA 2.179 64.286 62.100 0.012 0.000 1.153 30 T CB -0.313 68.562 68.868 0.012 0.000 0.863 30 T HN 0.500 nan 8.240 nan 0.000 0.428 31 E N 0.651 120.853 120.200 0.002 0.000 2.038 31 E HA -0.068 4.282 4.350 0.000 0.000 0.195 31 E C 2.187 178.779 176.600 -0.014 0.000 1.000 31 E CA 1.387 57.785 56.400 -0.004 0.000 0.803 31 E CB -0.829 28.866 29.700 -0.008 0.000 0.750 31 E HN 0.622 nan 8.360 nan 0.000 0.448 32 L N 0.029 121.241 121.223 -0.018 0.000 1.941 32 L HA -0.331 4.009 4.340 0.000 0.000 0.224 32 L C 2.518 179.361 176.870 -0.045 0.000 1.081 32 L CA 1.919 56.738 54.840 -0.035 0.000 0.784 32 L CB -0.930 41.114 42.059 -0.026 0.000 0.894 32 L HN 0.270 nan 8.230 nan 0.000 0.436 33 A N -0.652 122.152 122.820 -0.027 0.000 1.915 33 A HA -0.319 4.001 4.320 0.000 0.000 0.220 33 A C 2.410 179.962 177.584 -0.054 0.000 1.198 33 A CA 2.249 54.269 52.037 -0.029 0.000 0.647 33 A CB -0.779 18.221 19.000 -0.001 0.000 0.825 33 A HN 0.379 nan 8.150 nan 0.000 0.456 34 R N -0.674 119.801 120.500 -0.041 0.000 2.096 34 R HA -0.168 4.172 4.340 0.000 0.000 0.240 34 R C 2.364 178.600 176.300 -0.108 0.000 1.139 34 R CA 2.198 58.265 56.100 -0.055 0.000 0.952 34 R CB -0.415 29.877 30.300 -0.013 0.000 0.854 34 R HN 0.558 nan 8.270 nan 0.000 0.436 35 R N -0.161 120.309 120.500 -0.050 0.000 2.090 35 R HA -0.005 4.335 4.340 0.000 0.000 0.228 35 R C 2.235 178.452 176.300 -0.138 0.000 1.110 35 R CA 0.671 56.754 56.100 -0.029 0.000 0.973 35 R CB -0.315 29.997 30.300 0.018 0.000 0.869 35 R HN 0.105 nan 8.270 nan 0.000 0.440 36 L N 0.449 121.592 121.223 -0.134 0.000 2.042 36 L HA -0.143 4.197 4.340 0.000 0.000 0.210 36 L C 2.099 178.866 176.870 -0.172 0.000 1.076 36 L CA 1.775 56.514 54.840 -0.168 0.000 0.749 36 L CB -0.778 41.197 42.059 -0.141 0.000 0.893 36 L HN 0.220 nan 8.230 nan 0.000 0.432 37 R N -0.536 119.870 120.500 -0.156 0.000 2.310 37 R HA 0.065 4.405 4.340 0.000 0.000 0.202 37 R C 0.966 177.143 176.300 -0.205 0.000 0.933 37 R CA 0.611 56.623 56.100 -0.147 0.000 1.054 37 R CB 0.036 30.273 30.300 -0.105 0.000 0.985 37 R HN 0.431 nan 8.270 nan 0.000 0.489 38 G N 2.088 110.690 108.800 -0.330 0.000 2.283 38 G HA2 -0.349 3.611 3.960 0.000 0.000 0.280 38 G HA3 -0.349 3.611 3.960 0.000 0.000 0.280 38 G C 0.603 175.228 174.900 -0.459 0.000 1.029 38 G CA 0.856 45.638 45.100 -0.530 0.000 0.840 38 G HN 0.331 nan 8.290 nan 0.000 0.505 39 K N 0.289 120.473 120.400 -0.360 0.000 2.360 39 K HA -0.067 4.253 4.320 0.000 0.000 0.201 39 K C 2.095 178.626 176.600 -0.115 0.000 1.046 39 K CA 2.060 58.241 56.287 -0.177 0.000 0.945 39 K CB -0.215 32.222 32.500 -0.105 0.000 0.750 39 K HN 0.862 nan 8.250 nan 0.000 0.464 40 H N -2.014 117.045 119.070 -0.019 0.000 2.431 40 H HA 0.239 4.795 4.556 0.000 0.000 0.295 40 H C 0.711 176.042 175.328 0.005 0.000 1.038 40 H CA 0.424 56.462 56.048 -0.015 0.000 1.360 40 H CB -0.202 29.538 29.762 -0.037 0.000 1.433 40 H HN -0.054 nan 8.280 nan 0.000 0.536 41 K N 0.458 121.038 120.400 0.300 0.000 2.916 41 K HA 0.422 4.742 4.320 0.000 0.000 0.320 41 K C 0.629 177.308 176.600 0.132 0.000 1.032 41 K CA 0.131 56.565 56.287 0.245 0.000 1.074 41 K CB -0.014 32.600 32.500 0.191 0.000 1.192 41 K HN 0.266 nan 8.250 nan 0.000 0.468 42 A N 1.771 124.673 122.820 0.137 0.000 3.197 42 A HA 0.004 4.324 4.320 0.000 0.000 0.263 42 A C 1.014 178.718 177.584 0.200 0.000 1.524 42 A CA -0.067 52.074 52.037 0.174 0.000 1.176 42 A CB -0.541 18.573 19.000 0.191 0.000 1.096 42 A HN 0.658 nan 8.150 nan 0.000 0.655 43 E N 0.196 120.460 120.200 0.106 0.000 2.413 43 E HA -0.251 4.099 4.350 0.000 0.000 0.206 43 E C -0.007 176.658 176.600 0.108 0.000 1.047 43 E CA 0.502 56.933 56.400 0.051 0.000 0.859 43 E CB -0.218 29.473 29.700 -0.015 0.000 0.771 43 E HN 0.784 nan 8.360 nan 0.000 0.527 44 Y N 0.860 121.172 120.300 0.021 0.000 2.764 44 Y HA -0.148 4.402 4.550 0.000 0.000 0.390 44 Y C -0.106 175.694 175.900 -0.167 0.000 1.406 44 Y CA 1.057 59.147 58.100 -0.017 0.000 1.916 44 Y CB -0.289 38.231 38.460 0.100 0.000 1.392 44 Y HN -0.072 nan 8.280 nan 0.000 0.447 45 T N 5.262 119.898 114.554 0.138 0.000 4.405 45 T HA 0.030 4.380 4.350 0.000 0.000 0.146 45 T C -2.136 172.359 174.700 -0.341 0.000 0.492 45 T CA -0.431 61.497 62.100 -0.286 0.000 0.788 45 T CB -0.574 68.030 68.868 -0.439 0.000 1.192 45 T HN 0.406 nan 8.240 nan 0.000 0.456 46 P HA -0.105 nan 4.420 nan 0.000 0.223 46 P C 0.718 177.991 177.300 -0.045 0.000 1.140 46 P CA 1.463 64.526 63.100 -0.062 0.000 0.783 46 P CB -0.234 31.474 31.700 0.013 0.000 0.759 47 H N -4.556 114.509 119.070 -0.008 0.000 2.586 47 H HA 0.387 4.943 4.556 0.000 0.000 0.273 47 H C 0.054 175.367 175.328 -0.025 0.000 0.997 47 H CA -0.387 55.651 56.048 -0.017 0.000 1.177 47 H CB -0.250 29.503 29.762 -0.016 0.000 1.471 47 H HN -0.166 nan 8.280 nan 0.000 0.538 48 V N 1.224 120.972 119.914 -0.277 0.000 2.604 48 V HA 0.108 4.228 4.120 0.000 0.000 0.305 48 V C -0.418 175.607 176.094 -0.115 0.000 1.043 48 V CA -1.086 61.118 62.300 -0.159 0.000 0.888 48 V CB 1.985 33.671 31.823 -0.229 0.000 0.995 48 V HN 0.294 nan 8.190 nan 0.000 0.429 49 D N 3.302 123.661 120.400 -0.068 0.000 2.383 49 D HA 0.118 4.758 4.640 0.000 0.000 0.245 49 D C 0.715 176.975 176.300 -0.067 0.000 1.263 49 D CA 0.093 54.049 54.000 -0.074 0.000 0.936 49 D CB 0.852 41.612 40.800 -0.068 0.000 1.053 49 D HN 0.732 nan 8.370 nan 0.000 0.507 50 T N 0.886 115.394 114.554 -0.078 0.000 3.316 50 T HA 0.550 4.900 4.350 0.000 0.000 0.253 50 T C 0.543 175.199 174.700 -0.073 0.000 0.995 50 T CA -0.858 61.214 62.100 -0.046 0.000 1.031 50 T CB 0.508 69.360 68.868 -0.027 0.000 1.125 50 T HN 0.189 nan 8.240 nan 0.000 0.539 51 G N 0.063 108.799 108.800 -0.107 0.000 2.489 51 G HA2 0.598 4.558 3.960 0.000 0.000 0.327 51 G HA3 0.598 4.558 3.960 0.000 0.000 0.327 51 G C -0.904 173.941 174.900 -0.092 0.000 1.189 51 G CA -0.746 44.270 45.100 -0.139 0.000 0.962 51 G HN 0.223 nan 8.290 nan 0.000 0.486 52 D N -1.037 119.354 120.400 -0.015 0.000 2.369 52 D HA 0.081 4.721 4.640 0.000 0.000 0.241 52 D C -0.365 175.833 176.300 -0.169 0.000 1.271 52 D CA 0.351 54.392 54.000 0.069 0.000 0.942 52 D CB 0.688 41.591 40.800 0.172 0.000 1.129 52 D HN 0.301 nan 8.370 nan 0.000 0.476 53 Y N 0.037 120.174 120.300 -0.273 0.000 2.801 53 Y HA 0.207 4.757 4.550 0.000 0.000 0.318 53 Y C 0.297 175.868 175.900 -0.548 0.000 1.073 53 Y CA -0.738 56.922 58.100 -0.733 0.000 1.360 53 Y CB -0.014 37.355 38.460 -1.818 0.000 1.220 53 Y HN 0.178 nan 8.280 nan 0.000 0.536 54 I N 2.848 123.350 120.570 -0.112 0.000 2.821 54 I HA -0.058 4.112 4.170 0.000 0.000 0.294 54 I C 0.043 176.124 176.117 -0.060 0.000 1.210 54 I CA 0.123 61.416 61.300 -0.012 0.000 1.430 54 I CB -0.267 37.700 38.000 -0.054 0.000 1.356 54 I HN 0.276 nan 8.210 nan 0.000 0.563 55 I N 7.041 127.641 120.570 0.049 0.000 2.439 55 I HA 0.515 4.685 4.170 0.000 0.000 0.285 55 I C -0.416 175.765 176.117 0.107 0.000 1.021 55 I CA -1.013 60.342 61.300 0.090 0.000 1.091 55 I CB 1.372 39.528 38.000 0.260 0.000 1.242 55 I HN 0.200 nan 8.210 nan 0.000 0.439 56 V N 5.696 125.658 119.914 0.080 0.000 3.096 56 V HA 0.018 4.138 4.120 0.000 0.000 0.306 56 V C 0.823 177.010 176.094 0.154 0.000 1.088 56 V CA -0.069 62.283 62.300 0.087 0.000 1.129 56 V CB 1.410 33.266 31.823 0.056 0.000 1.014 56 V HN 0.764 nan 8.190 nan 0.000 0.486 57 L N 2.423 123.722 121.223 0.127 0.000 2.546 57 L HA 0.260 4.600 4.340 0.000 0.000 0.185 57 L C 1.779 178.739 176.870 0.150 0.000 1.247 57 L CA 1.298 56.227 54.840 0.147 0.000 0.848 57 L CB -0.703 41.411 42.059 0.092 0.000 1.133 57 L HN 0.699 nan 8.230 nan 0.000 0.504 58 N N 0.480 119.242 118.700 0.104 0.000 2.085 58 N HA 0.019 4.759 4.740 0.000 0.000 0.191 58 N C 1.263 176.825 175.510 0.087 0.000 1.058 58 N CA 1.836 54.941 53.050 0.092 0.000 0.849 58 N CB -0.475 38.056 38.487 0.072 0.000 1.038 58 N HN 0.462 nan 8.380 nan 0.000 0.434 59 A N 0.020 122.886 122.820 0.077 0.000 3.420 59 A HA -0.252 4.068 4.320 0.000 0.000 0.269 59 A C 1.112 178.730 177.584 0.058 0.000 1.122 59 A CA 1.999 54.076 52.037 0.065 0.000 1.023 59 A CB -2.299 16.732 19.000 0.051 0.000 1.099 59 A HN 0.724 nan 8.150 nan 0.000 0.860 60 D N -1.786 118.652 120.400 0.064 0.000 2.407 60 D HA 0.112 4.752 4.640 0.000 0.000 0.208 60 D C 0.994 177.346 176.300 0.086 0.000 1.083 60 D CA 0.645 54.680 54.000 0.059 0.000 0.844 60 D CB -0.047 40.781 40.800 0.046 0.000 0.967 60 D HN 0.557 nan 8.370 nan 0.000 0.506 61 K N 0.921 121.375 120.400 0.089 0.000 2.469 61 K HA 0.169 4.489 4.320 0.000 0.000 0.204 61 K C 0.105 176.762 176.600 0.095 0.000 1.047 61 K CA -0.259 56.080 56.287 0.087 0.000 1.072 61 K CB 2.436 34.974 32.500 0.063 0.000 0.863 61 K HN -0.056 nan 8.250 nan 0.000 0.530 62 V N 1.629 121.617 119.914 0.124 0.000 2.637 62 V HA 0.345 4.465 4.120 0.000 0.000 0.296 62 V C 0.105 176.282 176.094 0.138 0.000 1.046 62 V CA -0.246 62.130 62.300 0.128 0.000 1.066 62 V CB 0.618 32.529 31.823 0.147 0.000 0.968 62 V HN 0.332 nan 8.190 nan 0.000 0.483 63 A N 5.060 127.923 122.820 0.072 0.000 2.296 63 A HA 0.564 4.884 4.320 0.000 0.000 0.264 63 A C 0.723 178.303 177.584 -0.008 0.000 1.097 63 A CA 0.413 52.454 52.037 0.007 0.000 0.811 63 A CB 1.448 20.445 19.000 -0.005 0.000 1.072 63 A HN 1.487 nan 8.150 nan 0.000 0.495 64 V N -0.746 119.091 119.914 -0.128 0.000 3.368 64 V HA 0.286 4.406 4.120 0.000 0.000 0.255 64 V C 0.628 176.659 176.094 -0.105 0.000 1.466 64 V CA 1.610 63.827 62.300 -0.139 0.000 1.095 64 V CB -0.573 30.970 31.823 -0.466 0.000 0.899 64 V HN 1.590 nan 8.190 nan 0.000 0.440 65 T N -0.736 113.747 114.554 -0.117 0.000 0.541 65 T HA 0.168 4.518 4.350 0.000 0.000 0.774 65 T C 0.541 175.190 174.700 -0.086 0.000 0.992 65 T CA 0.591 62.645 62.100 -0.077 0.000 4.077 65 T CB -1.282 67.561 68.868 -0.041 0.000 2.303 65 T HN 2.311 nan 8.240 nan 0.000 0.398 66 G N 2.182 110.947 108.800 -0.059 0.000 2.606 66 G HA2 -0.317 3.643 3.960 0.000 0.000 0.285 66 G HA3 -0.317 3.643 3.960 0.000 0.000 0.285 66 G C 0.533 175.393 174.900 -0.067 0.000 1.311 66 G CA 0.730 45.799 45.100 -0.051 0.000 0.922 66 G HN 1.058 nan 8.290 nan 0.000 0.559 67 N N 0.540 119.209 118.700 -0.051 0.000 2.449 67 N HA 0.001 4.741 4.740 0.000 0.000 0.191 67 N C 2.110 177.583 175.510 -0.062 0.000 1.161 67 N CA 0.717 53.737 53.050 -0.050 0.000 0.863 67 N CB -0.037 38.434 38.487 -0.027 0.000 0.980 67 N HN 0.588 nan 8.380 nan 0.000 0.458 68 K N 0.835 121.187 120.400 -0.082 0.000 2.107 68 K HA -0.219 4.101 4.320 0.000 0.000 0.211 68 K C 1.878 178.407 176.600 -0.119 0.000 1.049 68 K CA 1.232 57.472 56.287 -0.079 0.000 0.927 68 K CB -0.087 32.354 32.500 -0.100 0.000 0.714 68 K HN 0.007 nan 8.250 nan 0.000 0.452 69 R N 0.580 120.911 120.500 -0.282 0.000 2.153 69 R HA -0.168 4.172 4.340 0.000 0.000 0.252 69 R C 2.050 178.340 176.300 -0.017 0.000 1.158 69 R CA 2.383 58.279 56.100 -0.341 0.000 0.975 69 R CB -0.265 29.871 30.300 -0.273 0.000 0.871 69 R HN 0.525 nan 8.270 nan 0.000 0.450 70 T N -5.313 109.240 114.554 -0.003 0.000 2.955 70 T HA 0.159 4.509 4.350 0.000 0.000 0.251 70 T C 0.539 175.267 174.700 0.045 0.000 1.002 70 T CA 0.018 62.144 62.100 0.042 0.000 0.970 70 T CB 0.283 69.162 68.868 0.019 0.000 1.091 70 T HN -0.037 nan 8.240 nan 0.000 0.495 71 D N 1.287 121.702 120.400 0.025 0.000 2.395 71 D HA 0.305 4.945 4.640 0.000 0.000 0.226 71 D C 0.646 176.961 176.300 0.026 0.000 1.146 71 D CA -0.083 53.930 54.000 0.022 0.000 0.830 71 D CB 0.211 41.014 40.800 0.006 0.000 0.958 71 D HN 0.137 nan 8.370 nan 0.000 0.501 72 K N 0.160 120.600 120.400 0.067 0.000 2.136 72 K HA 0.225 4.545 4.320 0.000 0.000 0.237 72 K C 1.121 177.695 176.600 -0.043 0.000 1.048 72 K CA -0.125 56.193 56.287 0.051 0.000 0.880 72 K CB 0.914 33.579 32.500 0.274 0.000 1.105 72 K HN -0.037 nan 8.250 nan 0.000 0.507 73 V N -2.575 117.212 119.914 -0.210 0.000 4.535 73 V HA 0.316 4.436 4.120 0.000 0.000 0.173 73 V C -0.350 175.533 176.094 -0.350 0.000 1.036 73 V CA -0.336 61.768 62.300 -0.326 0.000 1.412 73 V CB -1.006 30.700 31.823 -0.194 0.000 1.991 73 V HN 0.735 nan 8.190 nan 0.000 0.469 74 Y N -0.027 120.144 120.300 -0.216 0.000 2.916 74 Y HA -0.135 4.415 4.550 0.000 0.000 0.095 74 Y C -0.552 175.233 175.900 -0.192 0.000 2.013 74 Y CA -0.022 57.994 58.100 -0.140 0.000 1.039 74 Y CB -2.196 36.191 38.460 -0.122 0.000 1.689 74 Y HN 0.504 nan 8.280 nan 0.000 0.322 75 Y N 2.051 122.461 120.300 0.183 0.000 2.488 75 Y HA 0.742 5.292 4.550 0.000 0.000 0.325 75 Y C 0.712 176.760 175.900 0.247 0.000 1.204 75 Y CA -0.426 57.774 58.100 0.167 0.000 1.229 75 Y CB 1.415 39.918 38.460 0.071 0.000 1.274 75 Y HN 0.437 nan 8.280 nan 0.000 0.493 76 H N -0.410 118.806 119.070 0.244 0.000 3.139 76 H HA 0.212 4.768 4.556 0.000 0.000 0.325 76 H C -2.294 173.153 175.328 0.199 0.000 1.146 76 H CA -0.753 55.401 56.048 0.176 0.000 1.351 76 H CB 0.464 30.299 29.762 0.121 0.000 2.005 76 H HN 0.974 nan 8.280 nan 0.000 0.517 77 H N 2.607 121.621 119.070 -0.093 0.000 2.458 77 H HA 0.177 4.733 4.556 0.000 0.000 0.330 77 H C 1.086 176.374 175.328 -0.068 0.000 1.111 77 H CA 0.126 56.090 56.048 -0.138 0.000 1.245 77 H CB 1.904 31.645 29.762 -0.035 0.000 1.456 77 H HN 0.837 nan 8.280 nan 0.000 0.488 78 T N 1.016 115.654 114.554 0.140 0.000 2.951 78 T HA 0.063 4.413 4.350 0.000 0.000 0.268 78 T C 1.441 176.141 174.700 -0.001 0.000 1.073 78 T CA 1.020 63.161 62.100 0.069 0.000 1.134 78 T CB -0.061 68.846 68.868 0.065 0.000 0.884 78 T HN 0.911 nan 8.240 nan 0.000 0.479 79 G N 0.180 108.730 108.800 -0.416 0.000 2.179 79 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 79 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 79 G C -0.014 174.718 174.900 -0.280 0.000 0.990 79 G CA 0.208 45.043 45.100 -0.442 0.000 0.646 79 G HN 0.742 nan 8.290 nan 0.000 0.517 80 H N -1.104 117.832 119.070 -0.223 0.000 3.424 80 H HA 0.718 5.274 4.556 0.000 0.000 0.249 80 H C 1.912 177.277 175.328 0.062 0.000 1.664 80 H CA -0.238 55.781 56.048 -0.049 0.000 1.629 80 H CB 0.037 29.794 29.762 -0.008 0.000 1.444 80 H HN 0.078 nan 8.280 nan 0.000 0.927 81 I N -0.252 120.447 120.570 0.215 0.000 3.016 81 I HA -0.366 3.804 4.170 0.000 0.000 0.191 81 I C 1.737 177.955 176.117 0.169 0.000 0.870 81 I CA 2.759 64.145 61.300 0.144 0.000 1.180 81 I CB -0.622 37.443 38.000 0.108 0.000 0.901 81 I HN 0.690 nan 8.210 nan 0.000 0.345 82 G N -1.713 107.173 108.800 0.142 0.000 2.641 82 G HA2 0.324 4.284 3.960 0.000 0.000 0.207 82 G HA3 0.324 4.284 3.960 0.000 0.000 0.207 82 G C 1.155 176.072 174.900 0.029 0.000 1.137 82 G CA 0.746 45.886 45.100 0.066 0.000 0.824 82 G HN 0.992 nan 8.290 nan 0.000 0.547 83 G N 1.275 110.151 108.800 0.126 0.000 2.699 83 G HA2 -0.335 3.625 3.960 0.000 0.000 0.347 83 G HA3 -0.335 3.625 3.960 0.000 0.000 0.347 83 G C 0.840 175.674 174.900 -0.111 0.000 1.225 83 G CA 1.107 46.286 45.100 0.132 0.000 0.973 83 G HN 1.520 nan 8.290 nan 0.000 0.551 84 I N 0.875 121.247 120.570 -0.330 0.000 3.738 84 I HA -0.181 3.989 4.170 0.000 0.000 0.126 84 I C 0.524 176.574 176.117 -0.111 0.000 1.027 84 I CA 1.178 62.292 61.300 -0.310 0.000 2.739 84 I CB -0.978 36.789 38.000 -0.389 0.000 1.336 84 I HN 0.572 nan 8.210 nan 0.000 0.342 85 K N 6.297 126.591 120.400 -0.175 0.000 2.098 85 K HA 0.605 4.925 4.320 0.000 0.000 0.261 85 K C 0.052 176.733 176.600 0.134 0.000 0.987 85 K CA -0.645 55.623 56.287 -0.031 0.000 0.916 85 K CB 1.045 33.529 32.500 -0.027 0.000 1.039 85 K HN 0.637 nan 8.250 nan 0.000 0.455 86 Q N 0.000 119.865 119.800 0.107 0.000 2.484 86 Q HA 0.807 5.147 4.340 0.000 0.000 0.285 86 Q C -1.572 174.420 176.000 -0.012 0.000 1.097 86 Q CA -1.438 54.350 55.803 -0.025 0.000 0.802 86 Q CB 2.281 30.861 28.738 -0.262 0.000 1.444 86 Q HN 0.546 nan 8.270 nan 0.000 0.429 87 A N 1.114 123.907 122.820 -0.045 0.000 2.485 87 A HA 0.442 4.762 4.320 0.000 0.000 0.285 87 A C -0.561 177.054 177.584 0.053 0.000 1.045 87 A CA -0.472 51.564 52.037 -0.002 0.000 0.792 87 A CB 1.818 20.807 19.000 -0.018 0.000 1.307 87 A HN 0.663 nan 8.150 nan 0.000 0.406 88 T N 0.876 115.465 114.554 0.057 0.000 2.802 88 T HA 0.313 4.663 4.350 0.000 0.000 0.305 88 T C 1.299 176.129 174.700 0.216 0.000 1.053 88 T CA 0.383 62.566 62.100 0.140 0.000 1.058 88 T CB -0.086 68.843 68.868 0.102 0.000 0.988 88 T HN 0.703 nan 8.240 nan 0.000 0.539 89 F N 1.877 121.932 119.950 0.174 0.000 2.045 89 F HA -0.195 4.332 4.527 0.000 0.000 0.297 89 F C 2.315 178.142 175.800 0.045 0.000 1.114 89 F CA 2.576 60.669 58.000 0.155 0.000 1.207 89 F CB -0.412 38.675 39.000 0.145 0.000 0.964 89 F HN 0.837 nan 8.300 nan 0.000 0.486 90 E N -0.116 120.297 120.200 0.355 0.000 2.055 90 E HA -0.333 4.017 4.350 0.000 0.000 0.209 90 E C 2.057 178.705 176.600 0.080 0.000 1.036 90 E CA 2.163 58.688 56.400 0.209 0.000 0.849 90 E CB -0.593 29.187 29.700 0.134 0.000 0.767 90 E HN 0.589 nan 8.360 nan 0.000 0.461 91 E N 0.259 120.485 120.200 0.043 0.000 2.049 91 E HA -0.223 4.127 4.350 0.000 0.000 0.198 91 E C 2.099 178.654 176.600 -0.075 0.000 1.007 91 E CA 1.365 57.760 56.400 -0.009 0.000 0.809 91 E CB -0.125 29.571 29.700 -0.006 0.000 0.749 91 E HN 0.205 nan 8.360 nan 0.000 0.450 92 M N -0.078 119.432 119.600 -0.150 0.000 2.267 92 M HA -0.145 4.335 4.480 0.000 0.000 0.263 92 M C 2.157 178.297 176.300 -0.268 0.000 1.063 92 M CA 1.052 56.174 55.300 -0.296 0.000 1.090 92 M CB -0.470 31.786 32.600 -0.574 0.000 1.392 92 M HN 0.148 nan 8.290 nan 0.000 0.422 93 I N 0.019 120.478 120.570 -0.187 0.000 2.494 93 I HA -0.027 4.143 4.170 0.000 0.000 0.250 93 I C 2.384 178.473 176.117 -0.047 0.000 1.112 93 I CA 0.870 62.106 61.300 -0.107 0.000 1.438 93 I CB -0.644 37.370 38.000 0.024 0.000 1.111 93 I HN 0.174 nan 8.210 nan 0.000 0.431 94 A N 0.880 123.685 122.820 -0.025 0.000 2.032 94 A HA -0.141 4.179 4.320 0.000 0.000 0.221 94 A C 0.857 178.425 177.584 -0.027 0.000 1.165 94 A CA 1.354 53.384 52.037 -0.012 0.000 0.645 94 A CB -0.633 18.365 19.000 -0.004 0.000 0.807 94 A HN 0.523 nan 8.150 nan 0.000 0.453 95 R N -2.935 117.533 120.500 -0.053 0.000 2.510 95 R HA 0.639 4.979 4.340 0.000 0.000 0.287 95 R C -0.521 175.726 176.300 -0.088 0.000 1.084 95 R CA -0.802 55.264 56.100 -0.057 0.000 0.934 95 R CB 0.602 30.872 30.300 -0.049 0.000 1.201 95 R HN 0.188 nan 8.270 nan 0.000 0.431 96 R N 1.392 121.847 120.500 -0.074 0.000 3.076 96 R HA -0.104 4.236 4.340 0.000 0.000 0.261 96 R C -2.039 174.185 176.300 -0.126 0.000 0.930 96 R CA 0.140 56.186 56.100 -0.089 0.000 0.649 96 R CB -1.094 29.146 30.300 -0.100 0.000 1.350 96 R HN 0.550 nan 8.270 nan 0.000 0.453 97 P HA -0.114 nan 4.420 nan 0.000 0.226 97 P C 0.643 177.873 177.300 -0.117 0.000 1.153 97 P CA 0.928 63.950 63.100 -0.131 0.000 0.777 97 P CB 0.302 31.965 31.700 -0.062 0.000 0.794 98 E N -0.040 120.114 120.200 -0.078 0.000 2.085 98 E HA -0.163 4.187 4.350 0.000 0.000 0.194 98 E C 1.955 178.519 176.600 -0.059 0.000 0.994 98 E CA 1.104 57.472 56.400 -0.053 0.000 0.801 98 E CB -0.703 28.968 29.700 -0.048 0.000 0.743 98 E HN 0.253 nan 8.360 nan 0.000 0.453 99 R N 0.464 120.906 120.500 -0.097 0.000 2.200 99 R HA -0.098 4.242 4.340 0.000 0.000 0.234 99 R C 2.182 178.395 176.300 -0.146 0.000 1.127 99 R CA 1.072 57.109 56.100 -0.105 0.000 0.989 99 R CB -0.563 29.636 30.300 -0.168 0.000 0.869 99 R HN 0.123 nan 8.270 nan 0.000 0.459 100 V N 1.371 121.152 119.914 -0.221 0.000 2.343 100 V HA -0.213 3.907 4.120 0.000 0.000 0.247 100 V C 2.252 178.327 176.094 -0.031 0.000 1.051 100 V CA 1.479 63.637 62.300 -0.237 0.000 1.036 100 V CB -0.292 31.310 31.823 -0.367 0.000 0.654 100 V HN 0.220 nan 8.190 nan 0.000 0.451 101 I N -0.425 120.140 120.570 -0.008 0.000 2.584 101 I HA -0.057 4.113 4.170 0.000 0.000 0.255 101 I C 2.358 178.525 176.117 0.084 0.000 1.145 101 I CA 0.982 62.310 61.300 0.047 0.000 1.462 101 I CB -1.143 36.877 38.000 0.033 0.000 1.102 101 I HN 0.434 nan 8.210 nan 0.000 0.433 102 E N 1.496 121.756 120.200 0.100 0.000 1.998 102 E HA -0.229 4.121 4.350 0.000 0.000 0.196 102 E C 2.190 178.956 176.600 0.278 0.000 1.003 102 E CA 1.758 58.321 56.400 0.271 0.000 0.829 102 E CB -0.363 29.517 29.700 0.300 0.000 0.777 102 E HN 0.509 nan 8.360 nan 0.000 0.460 103 I N -0.321 120.318 120.570 0.114 0.000 2.502 103 I HA -0.201 3.969 4.170 0.000 0.000 0.258 103 I C 2.156 178.334 176.117 0.101 0.000 1.172 103 I CA 1.615 62.949 61.300 0.056 0.000 1.430 103 I CB -0.274 37.752 38.000 0.044 0.000 1.086 103 I HN -0.014 nan 8.210 nan 0.000 0.440 104 A N 1.621 124.517 122.820 0.127 0.000 1.855 104 A HA -0.088 4.232 4.320 0.000 0.000 0.215 104 A C 2.439 180.088 177.584 0.109 0.000 1.191 104 A CA 2.648 54.758 52.037 0.122 0.000 0.613 104 A CB -1.372 17.701 19.000 0.122 0.000 0.829 104 A HN 0.599 nan 8.150 nan 0.000 0.442 105 V N -1.942 118.053 119.914 0.135 0.000 2.667 105 V HA -0.073 4.047 4.120 0.000 0.000 0.252 105 V C 2.144 178.345 176.094 0.178 0.000 1.065 105 V CA 2.491 64.871 62.300 0.133 0.000 1.083 105 V CB -0.804 31.086 31.823 0.111 0.000 0.692 105 V HN 0.401 nan 8.190 nan 0.000 0.468 106 K N 2.053 122.581 120.400 0.212 0.000 2.283 106 K HA 0.088 4.408 4.320 0.000 0.000 0.202 106 K C 1.950 178.557 176.600 0.011 0.000 1.048 106 K CA 1.645 57.969 56.287 0.062 0.000 0.948 106 K CB -0.891 31.473 32.500 -0.227 0.000 0.742 106 K HN 0.532 nan 8.250 nan 0.000 0.458 107 G N -0.024 108.799 108.800 0.039 0.000 2.426 107 G HA2 -0.106 3.854 3.960 0.000 0.000 0.214 107 G HA3 -0.106 3.854 3.960 0.000 0.000 0.214 107 G C 1.342 176.258 174.900 0.027 0.000 1.156 107 G CA 0.445 45.560 45.100 0.026 0.000 0.802 107 G HN 0.157 nan 8.290 nan 0.000 0.534 108 M N 0.491 120.115 119.600 0.040 0.000 2.117 108 M HA 0.151 4.631 4.480 0.000 0.000 0.262 108 M C 1.372 177.684 176.300 0.021 0.000 1.065 108 M CA 0.484 55.802 55.300 0.029 0.000 1.114 108 M CB -1.157 31.463 32.600 0.032 0.000 1.361 108 M HN 0.032 nan 8.290 nan 0.000 0.408 109 L N 1.895 123.138 121.223 0.034 0.000 2.492 109 L HA 0.024 4.364 4.340 0.000 0.000 0.280 109 L C -1.646 175.228 176.870 0.007 0.000 1.240 109 L CA -1.106 53.748 54.840 0.024 0.000 0.831 109 L CB -0.372 41.722 42.059 0.058 0.000 1.100 109 L HN 0.066 nan 8.230 nan 0.000 0.505 110 P HA 0.262 nan 4.420 nan 0.000 0.281 110 P C -0.574 176.722 177.300 -0.006 0.000 1.281 110 P CA -0.618 62.479 63.100 -0.005 0.000 0.811 110 P CB 1.193 32.888 31.700 -0.008 0.000 1.154 111 K N -0.572 119.824 120.400 -0.006 0.000 2.308 111 K HA -0.233 4.087 4.320 0.000 0.000 0.107 111 K C 1.433 178.025 176.600 -0.013 0.000 1.310 111 K CA 2.274 58.557 56.287 -0.008 0.000 0.644 111 K CB -2.106 30.392 32.500 -0.003 0.000 0.481 111 K HN 0.755 nan 8.250 nan 0.000 1.032 112 G N -2.283 106.510 108.800 -0.012 0.000 2.675 112 G HA2 0.132 4.092 3.960 0.000 0.000 0.202 112 G HA3 0.132 4.092 3.960 0.000 0.000 0.202 112 G C -1.756 173.137 174.900 -0.012 0.000 1.252 112 G CA 0.329 45.418 45.100 -0.019 0.000 0.627 112 G HN 0.454 nan 8.290 nan 0.000 0.921 113 P HA -0.062 nan 4.420 nan 0.000 0.214 113 P C 1.876 179.179 177.300 0.005 0.000 1.163 113 P CA 0.904 64.004 63.100 0.000 0.000 0.889 113 P CB 0.153 31.855 31.700 0.002 0.000 0.790 114 L N -0.484 120.743 121.223 0.006 0.000 2.307 114 L HA 0.265 4.605 4.340 0.000 0.000 0.211 114 L C 2.499 179.371 176.870 0.003 0.000 1.099 114 L CA 1.662 56.506 54.840 0.007 0.000 0.816 114 L CB -1.458 40.609 42.059 0.012 0.000 0.952 114 L HN -0.067 nan 8.230 nan 0.000 0.455 115 G N -0.522 108.279 108.800 0.003 0.000 2.421 115 G HA2 -0.346 3.614 3.960 0.000 0.000 0.216 115 G HA3 -0.346 3.614 3.960 0.000 0.000 0.216 115 G C 1.727 176.647 174.900 0.032 0.000 1.171 115 G CA 0.801 45.906 45.100 0.008 0.000 0.775 115 G HN 0.338 nan 8.290 nan 0.000 0.543 116 R N 1.130 121.640 120.500 0.016 0.000 2.152 116 R HA 0.142 4.482 4.340 0.000 0.000 0.232 116 R C 2.585 178.935 176.300 0.082 0.000 1.117 116 R CA 1.580 57.702 56.100 0.036 0.000 0.981 116 R CB -0.634 29.660 30.300 -0.010 0.000 0.870 116 R HN 0.253 nan 8.270 nan 0.000 0.451 117 A N -0.124 122.719 122.820 0.039 0.000 2.015 117 A HA -0.056 4.264 4.320 0.000 0.000 0.219 117 A C 1.948 179.524 177.584 -0.013 0.000 1.163 117 A CA 1.440 53.489 52.037 0.021 0.000 0.646 117 A CB -0.305 18.699 19.000 0.007 0.000 0.806 117 A HN 0.407 nan 8.150 nan 0.000 0.448 118 M N -2.364 117.229 119.600 -0.011 0.000 2.509 118 M HA 0.179 4.659 4.480 0.000 0.000 0.250 118 M C 1.712 177.974 176.300 -0.063 0.000 1.132 118 M CA 0.476 55.730 55.300 -0.077 0.000 1.080 118 M CB -0.028 32.531 32.600 -0.070 0.000 1.408 118 M HN 0.499 nan 8.290 nan 0.000 0.484 119 F N 2.120 122.003 119.950 -0.111 0.000 2.335 119 F HA -0.024 4.503 4.527 0.000 0.000 0.296 119 F C 2.329 178.068 175.800 -0.102 0.000 1.091 119 F CA 1.155 59.097 58.000 -0.096 0.000 1.399 119 F CB 0.047 39.009 39.000 -0.062 0.000 1.067 119 F HN -0.005 nan 8.300 nan 0.000 0.520 120 R N 0.385 120.893 120.500 0.012 0.000 2.285 120 R HA -0.051 4.289 4.340 0.000 0.000 0.213 120 R C 1.407 177.598 176.300 -0.181 0.000 1.068 120 R CA 1.084 57.156 56.100 -0.047 0.000 1.004 120 R CB -0.718 29.618 30.300 0.059 0.000 0.873 120 R HN 0.268 nan 8.270 nan 0.000 0.467 121 K N 1.033 121.228 120.400 -0.342 0.000 2.487 121 K HA 0.099 4.419 4.320 0.000 0.000 0.192 121 K C 0.253 176.548 176.600 -0.509 0.000 1.027 121 K CA 0.126 56.037 56.287 -0.626 0.000 1.054 121 K CB 0.143 32.042 32.500 -1.002 0.000 0.824 121 K HN 0.148 nan 8.250 nan 0.000 0.510 122 L N 0.343 121.301 121.223 -0.441 0.000 2.346 122 L HA 0.375 4.715 4.340 0.000 0.000 0.276 122 L C -0.537 176.131 176.870 -0.337 0.000 1.006 122 L CA -0.664 53.938 54.840 -0.398 0.000 0.817 122 L CB 1.306 43.081 42.059 -0.474 0.000 1.272 122 L HN -0.277 nan 8.230 nan 0.000 0.421 123 K N 2.352 122.655 120.400 -0.162 0.000 2.264 123 K HA 0.732 5.052 4.320 0.000 0.000 0.272 123 K C 0.075 176.614 176.600 -0.101 0.000 1.003 123 K CA 0.334 56.565 56.287 -0.094 0.000 1.266 123 K CB 0.798 33.375 32.500 0.129 0.000 1.820 123 K HN 0.526 nan 8.250 nan 0.000 0.818 124 V N -5.449 114.413 119.914 -0.086 0.000 5.995 124 V HA 0.318 4.438 4.120 0.000 0.000 0.094 124 V C -0.834 175.338 176.094 0.130 0.000 1.062 124 V CA -0.677 61.615 62.300 -0.013 0.000 0.844 124 V CB -0.851 30.931 31.823 -0.068 0.000 1.188 124 V HN 0.531 nan 8.190 nan 0.000 0.695 125 Y N -0.213 120.124 120.300 0.062 0.000 2.503 125 Y HA 0.031 4.581 4.550 0.000 0.000 0.021 125 Y C 1.383 177.307 175.900 0.040 0.000 1.699 125 Y CA 0.530 58.665 58.100 0.059 0.000 1.421 125 Y CB -1.601 36.912 38.460 0.089 0.000 2.066 125 Y HN 0.754 nan 8.280 nan 0.000 0.253 126 A N 0.973 123.935 122.820 0.236 0.000 1.840 126 A HA 0.452 4.772 4.320 0.000 0.000 0.214 126 A C 1.138 178.789 177.584 0.112 0.000 1.198 126 A CA 1.776 53.890 52.037 0.127 0.000 0.608 126 A CB -0.579 18.480 19.000 0.097 0.000 0.839 126 A HN 2.105 nan 8.150 nan 0.000 0.443 127 G N -1.431 107.437 108.800 0.113 0.000 1.843 127 G HA2 0.384 4.344 3.960 0.000 0.000 0.278 127 G HA3 0.384 4.344 3.960 0.000 0.000 0.278 127 G C -0.548 174.385 174.900 0.056 0.000 1.708 127 G CA -0.140 45.010 45.100 0.083 0.000 0.918 127 G HN 0.424 nan 8.290 nan 0.000 0.661 128 N N 0.179 118.912 118.700 0.055 0.000 2.758 128 N HA -0.150 4.590 4.740 0.000 0.000 0.248 128 N C -0.447 175.064 175.510 0.002 0.000 1.076 128 N CA 1.988 55.060 53.050 0.037 0.000 0.696 128 N CB -0.528 37.976 38.487 0.028 0.000 0.979 128 N HN 1.018 nan 8.380 nan 0.000 0.550 129 E N -0.093 120.084 120.200 -0.038 0.000 2.639 129 E HA 0.159 4.509 4.350 0.000 0.000 0.378 129 E C -0.592 175.719 176.600 -0.481 0.000 1.002 129 E CA -0.641 55.660 56.400 -0.165 0.000 0.747 129 E CB -0.033 29.599 29.700 -0.113 0.000 1.571 129 E HN 0.386 nan 8.360 nan 0.000 0.382 130 H N 1.136 119.816 119.070 -0.649 0.000 2.505 130 H HA 0.501 5.057 4.556 0.000 0.000 0.338 130 H C -0.853 174.087 175.328 -0.647 0.000 1.057 130 H CA -1.065 54.278 56.048 -1.176 0.000 1.202 130 H CB 1.147 30.565 29.762 -0.573 0.000 1.466 130 H HN 0.133 nan 8.280 nan 0.000 0.499 131 N N 2.406 120.665 118.700 -0.734 0.000 2.484 131 N HA 0.016 4.756 4.740 0.000 0.000 0.245 131 N C -0.277 174.954 175.510 -0.465 0.000 1.184 131 N CA -0.023 52.733 53.050 -0.489 0.000 0.884 131 N CB -0.263 38.059 38.487 -0.274 0.000 1.182 131 N HN 0.573 nan 8.380 nan 0.000 0.493 132 H N -1.270 117.746 119.070 -0.090 0.000 2.567 132 H HA 0.346 4.902 4.556 0.000 0.000 0.267 132 H C 1.343 176.614 175.328 -0.096 0.000 1.148 132 H CA -0.347 55.702 56.048 0.000 0.000 1.031 132 H CB 0.306 30.177 29.762 0.183 0.000 1.691 132 H HN 0.205 nan 8.280 nan 0.000 0.588 133 A N 1.284 124.010 122.820 -0.157 0.000 1.958 133 A HA -0.189 4.131 4.320 0.000 0.000 0.221 133 A C 2.486 180.008 177.584 -0.103 0.000 1.178 133 A CA 1.696 53.671 52.037 -0.104 0.000 0.642 133 A CB -0.551 18.328 19.000 -0.200 0.000 0.816 133 A HN 0.399 nan 8.150 nan 0.000 0.453 134 A N -1.658 121.082 122.820 -0.132 0.000 2.234 134 A HA -0.087 4.233 4.320 0.000 0.000 0.216 134 A C 1.834 179.281 177.584 -0.228 0.000 1.167 134 A CA 1.761 53.709 52.037 -0.148 0.000 0.698 134 A CB -0.298 18.628 19.000 -0.124 0.000 0.779 134 A HN 0.543 nan 8.150 nan 0.000 0.475 135 Q N -1.152 118.447 119.800 -0.336 0.000 2.319 135 Q HA 0.139 4.479 4.340 0.000 0.000 0.209 135 Q C -0.186 175.594 176.000 -0.367 0.000 0.884 135 Q CA 0.263 55.725 55.803 -0.568 0.000 0.938 135 Q CB 0.119 28.061 28.738 -1.327 0.000 1.098 135 Q HN 0.722 nan 8.270 nan 0.000 0.517 136 Q N 0.003 119.688 119.800 -0.192 0.000 2.454 136 Q HA -0.174 4.166 4.340 0.000 0.000 0.341 136 Q C -2.245 173.712 176.000 -0.072 0.000 1.437 136 Q CA 0.001 55.746 55.803 -0.097 0.000 0.935 136 Q CB -1.681 27.000 28.738 -0.095 0.000 1.164 136 Q HN 0.230 nan 8.270 nan 0.000 0.373 137 P HA 0.049 nan 4.420 nan 0.000 0.279 137 P C -0.512 176.778 177.300 -0.016 0.000 1.239 137 P CA -0.041 63.080 63.100 0.036 0.000 0.789 137 P CB 0.733 32.521 31.700 0.146 0.000 0.933 138 Q N 0.980 120.719 119.800 -0.102 0.000 2.274 138 Q HA 0.340 4.680 4.340 0.000 0.000 0.256 138 Q C -0.169 175.877 176.000 0.077 0.000 0.927 138 Q CA -1.148 54.623 55.803 -0.055 0.000 0.939 138 Q CB 0.920 29.578 28.738 -0.133 0.000 1.201 138 Q HN 0.317 nan 8.270 nan 0.000 0.426 139 V N 1.560 121.522 119.914 0.081 0.000 2.584 139 V HA 0.029 4.149 4.120 0.000 0.000 0.303 139 V C -0.100 176.087 176.094 0.155 0.000 1.035 139 V CA -0.041 62.322 62.300 0.104 0.000 1.172 139 V CB -0.325 31.538 31.823 0.065 0.000 0.896 139 V HN 0.695 nan 8.190 nan 0.000 0.486 140 L N 4.006 125.327 121.223 0.164 0.000 2.287 140 L HA 0.518 4.858 4.340 0.000 0.000 0.287 140 L C 0.036 176.934 176.870 0.048 0.000 1.022 140 L CA -0.405 54.506 54.840 0.118 0.000 0.814 140 L CB 1.140 43.236 42.059 0.061 0.000 1.217 140 L HN 0.695 nan 8.230 nan 0.000 0.420 141 D N 7.853 128.271 120.400 0.030 0.000 2.367 141 D HA 0.288 4.928 4.640 0.000 0.000 0.255 141 D C 0.684 176.985 176.300 0.002 0.000 1.300 141 D CA 0.567 54.577 54.000 0.017 0.000 0.959 141 D CB 0.269 41.078 40.800 0.015 0.000 1.064 141 D HN 0.469 nan 8.370 nan 0.000 0.509 142 I N 0.000 120.574 120.570 0.006 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.300 61.300 0.001 0.000 1.566 142 I CB 0.000 38.001 38.000 0.002 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494