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 3hug_1_H DATA FIRST_RESID 24 DATA SEQUENCE DHHYAMWDAA YVLGALSAAD RREFEAHLAG CPECRGAVTE LCGVPALLSQ DATA SEQUENCE LDRDEVAAIS E 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.377 176.300 0.128 0.000 2.045 24 D CA 0.000 54.034 54.000 0.057 0.000 0.868 24 D CB 0.000 40.834 40.800 0.056 0.000 0.688 25 H N 0.521 119.609 119.070 0.029 0.000 2.718 25 H HA 0.369 4.925 4.556 0.000 0.000 0.295 25 H C 0.713 176.051 175.328 0.016 0.000 1.051 25 H CA -0.098 55.967 56.048 0.029 0.000 1.260 25 H CB 0.058 29.850 29.762 0.050 0.000 1.403 25 H HN 0.277 nan 8.280 nan 0.000 0.488 26 H N 1.437 120.337 119.070 -0.283 0.000 2.516 26 H HA 0.056 4.613 4.556 0.000 0.000 0.284 26 H C 0.940 176.004 175.328 -0.440 0.000 0.999 26 H CA 0.108 55.982 56.048 -0.290 0.000 1.303 26 H CB -0.078 29.534 29.762 -0.250 0.000 1.452 26 H HN 0.478 nan 8.280 nan 0.000 0.530 27 Y N 1.631 121.244 120.300 -1.145 0.000 2.298 27 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 27 Y C 2.848 178.372 175.900 -0.626 0.000 1.164 27 Y CA 0.281 57.602 58.100 -1.297 0.000 1.229 27 Y CB -0.097 37.581 38.460 -1.304 0.000 0.977 27 Y HN 0.482 nan 8.280 nan 0.000 0.538 28 A N -0.079 122.411 122.820 -0.550 0.000 2.076 28 A HA -0.212 4.108 4.320 0.000 0.000 0.220 28 A C 2.036 179.609 177.584 -0.018 0.000 1.160 28 A CA 1.442 53.318 52.037 -0.267 0.000 0.653 28 A CB -0.442 18.369 19.000 -0.316 0.000 0.801 28 A HN 0.351 nan 8.150 nan 0.000 0.455 29 M N -2.134 117.497 119.600 0.052 0.000 2.558 29 M HA -0.009 4.471 4.480 0.000 0.000 0.255 29 M C 0.948 177.389 176.300 0.235 0.000 1.113 29 M CA 0.275 55.671 55.300 0.159 0.000 1.097 29 M CB -1.019 31.690 32.600 0.182 0.000 1.426 29 M HN 0.671 nan 8.290 nan 0.000 0.488 30 W N 1.824 122.992 121.300 -0.219 0.000 2.905 30 W HA -0.017 4.643 4.660 0.000 0.000 0.251 30 W C 1.772 177.988 176.519 -0.504 0.000 1.305 30 W CA 0.253 57.338 57.345 -0.434 0.000 1.465 30 W CB -1.003 28.000 29.460 -0.760 0.000 1.122 30 W HN 0.415 nan 8.180 nan 0.000 0.659 31 D N 0.140 120.522 120.400 -0.030 0.000 2.133 31 D HA -0.225 4.415 4.640 0.000 0.000 0.195 31 D C 1.987 178.353 176.300 0.109 0.000 0.997 31 D CA 2.163 56.220 54.000 0.095 0.000 0.840 31 D CB -1.086 39.829 40.800 0.193 0.000 0.947 31 D HN 0.103 nan 8.370 nan 0.000 0.452 32 A N 0.995 123.845 122.820 0.049 0.000 1.898 32 A HA 0.322 4.642 4.320 0.000 0.000 0.214 32 A C 2.471 180.054 177.584 -0.003 0.000 1.183 32 A CA 1.924 53.981 52.037 0.034 0.000 0.622 32 A CB -0.846 18.163 19.000 0.015 0.000 0.824 32 A HN 0.354 nan 8.150 nan 0.000 0.444 33 A N -1.082 121.708 122.820 -0.050 0.000 1.908 33 A HA -0.180 4.140 4.320 0.000 0.000 0.218 33 A C 2.140 179.695 177.584 -0.049 0.000 1.181 33 A CA 1.853 53.835 52.037 -0.092 0.000 0.627 33 A CB -0.850 18.033 19.000 -0.195 0.000 0.818 33 A HN 0.787 nan 8.150 nan 0.000 0.445 34 Y N 0.011 120.231 120.300 -0.133 0.000 2.163 34 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 34 Y C 2.322 178.237 175.900 0.025 0.000 1.136 34 Y CA 1.903 59.975 58.100 -0.046 0.000 1.147 34 Y CB -0.432 38.018 38.460 -0.016 0.000 0.987 34 Y HN 0.035 nan 8.280 nan 0.000 0.509 35 V N 0.683 120.579 119.914 -0.030 0.000 2.759 35 V HA -0.240 3.880 4.120 0.000 0.000 0.256 35 V C 1.964 177.983 176.094 -0.125 0.000 1.080 35 V CA 1.660 63.899 62.300 -0.103 0.000 1.101 35 V CB -0.490 31.376 31.823 0.071 0.000 0.698 35 V HN 0.453 nan 8.190 nan 0.000 0.477 36 L N -0.093 121.073 121.223 -0.095 0.000 2.592 36 L HA 0.316 4.656 4.340 0.000 0.000 0.227 36 L C 1.642 178.450 176.870 -0.103 0.000 1.127 36 L CA 0.769 55.560 54.840 -0.081 0.000 0.884 36 L CB -0.288 41.738 42.059 -0.055 0.000 1.065 36 L HN 0.480 nan 8.230 nan 0.000 0.457 37 G N 0.324 109.033 108.800 -0.152 0.000 2.176 37 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 37 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 37 G C 0.708 175.553 174.900 -0.091 0.000 1.024 37 G CA 0.368 45.387 45.100 -0.134 0.000 0.755 37 G HN 0.460 nan 8.290 nan 0.000 0.507 38 A N -1.028 121.738 122.820 -0.090 0.000 2.348 38 A HA 0.696 5.016 4.320 0.000 0.000 0.224 38 A C 0.923 178.448 177.584 -0.098 0.000 1.227 38 A CA 0.254 52.239 52.037 -0.086 0.000 0.885 38 A CB 0.253 19.199 19.000 -0.091 0.000 0.933 38 A HN 0.541 nan 8.150 nan 0.000 0.506 39 L N 1.498 122.671 121.223 -0.083 0.000 2.397 39 L HA 0.244 4.584 4.340 0.000 0.000 0.271 39 L C 1.259 178.105 176.870 -0.039 0.000 1.148 39 L CA 0.061 54.850 54.840 -0.085 0.000 0.825 39 L CB 0.890 42.951 42.059 0.003 0.000 1.117 39 L HN 0.398 nan 8.230 nan 0.000 0.456 40 S N 1.987 117.659 115.700 -0.048 0.000 2.580 40 S HA 0.215 4.685 4.470 0.000 0.000 0.266 40 S C 1.440 176.061 174.600 0.035 0.000 1.354 40 S CA -0.099 58.096 58.200 -0.009 0.000 1.008 40 S CB 0.427 63.621 63.200 -0.011 0.000 0.898 40 S HN 0.765 nan 8.310 nan 0.000 0.555 41 A N 2.286 125.128 122.820 0.038 0.000 1.903 41 A HA -0.062 4.258 4.320 0.000 0.000 0.219 41 A C 2.458 180.093 177.584 0.085 0.000 1.191 41 A CA 2.487 54.558 52.037 0.057 0.000 0.638 41 A CB -1.801 17.225 19.000 0.043 0.000 0.823 41 A HN 1.434 nan 8.150 nan 0.000 0.451 42 A N -0.507 122.362 122.820 0.082 0.000 1.873 42 A HA -0.143 4.177 4.320 0.000 0.000 0.215 42 A C 1.814 179.500 177.584 0.170 0.000 1.186 42 A CA 1.878 53.981 52.037 0.110 0.000 0.616 42 A CB -0.637 18.421 19.000 0.096 0.000 0.823 42 A HN 0.465 nan 8.150 nan 0.000 0.442 43 D N -0.723 119.780 120.400 0.171 0.000 2.104 43 D HA -0.165 4.475 4.640 0.000 0.000 0.194 43 D C 2.067 178.586 176.300 0.366 0.000 0.994 43 D CA 1.438 55.608 54.000 0.284 0.000 0.830 43 D CB -0.354 40.464 40.800 0.031 0.000 0.959 43 D HN 0.513 nan 8.370 nan 0.000 0.452 44 R N 0.548 121.205 120.500 0.261 0.000 2.091 44 R HA -0.116 4.224 4.340 0.000 0.000 0.238 44 R C 2.295 178.768 176.300 0.288 0.000 1.136 44 R CA 1.292 57.592 56.100 0.332 0.000 0.959 44 R CB 0.017 30.472 30.300 0.257 0.000 0.856 44 R HN 0.014 nan 8.270 nan 0.000 0.437 45 R N 0.364 120.984 120.500 0.200 0.000 2.070 45 R HA -0.167 4.173 4.340 0.000 0.000 0.233 45 R C 2.296 178.665 176.300 0.114 0.000 1.137 45 R CA 2.074 58.255 56.100 0.135 0.000 0.945 45 R CB -0.220 30.145 30.300 0.108 0.000 0.845 45 R HN 0.360 nan 8.270 nan 0.000 0.430 46 E N -0.702 119.596 120.200 0.163 0.000 2.085 46 E HA -0.244 4.106 4.350 0.000 0.000 0.194 46 E C 1.673 178.258 176.600 -0.024 0.000 0.994 46 E CA 1.346 57.817 56.400 0.118 0.000 0.801 46 E CB -0.156 29.693 29.700 0.249 0.000 0.743 46 E HN 0.307 nan 8.360 nan 0.000 0.453 47 F N 1.773 121.667 119.950 -0.094 0.000 2.186 47 F HA -0.070 4.457 4.527 0.000 0.000 0.299 47 F C 1.933 177.568 175.800 -0.275 0.000 1.090 47 F CA 1.528 59.352 58.000 -0.294 0.000 1.307 47 F CB -0.032 38.955 39.000 -0.021 0.000 1.019 47 F HN 0.025 nan 8.300 nan 0.000 0.489 48 E N -0.127 119.977 120.200 -0.160 0.000 2.153 48 E HA -0.175 4.175 4.350 0.000 0.000 0.194 48 E C 2.346 178.795 176.600 -0.252 0.000 0.988 48 E CA 0.884 57.138 56.400 -0.244 0.000 0.811 48 E CB -0.313 29.361 29.700 -0.043 0.000 0.746 48 E HN 0.474 nan 8.360 nan 0.000 0.466 49 A N 0.800 123.511 122.820 -0.182 0.000 1.873 49 A HA -0.240 4.080 4.320 0.000 0.000 0.215 49 A C 1.933 179.380 177.584 -0.229 0.000 1.186 49 A CA 1.920 53.864 52.037 -0.156 0.000 0.616 49 A CB -0.779 18.173 19.000 -0.080 0.000 0.823 49 A HN 0.327 nan 8.150 nan 0.000 0.442 50 H N -0.109 118.690 119.070 -0.452 0.000 2.352 50 H HA -0.047 4.509 4.556 0.000 0.000 0.299 50 H C 1.722 176.761 175.328 -0.481 0.000 1.097 50 H CA 1.964 57.703 56.048 -0.515 0.000 1.311 50 H CB -0.290 28.913 29.762 -0.932 0.000 1.377 50 H HN 0.361 nan 8.280 nan 0.000 0.504 51 L N -0.358 120.468 121.223 -0.662 0.000 2.083 51 L HA -0.158 4.182 4.340 0.000 0.000 0.209 51 L C 2.800 179.425 176.870 -0.408 0.000 1.083 51 L CA 0.932 55.399 54.840 -0.622 0.000 0.752 51 L CB -0.646 41.020 42.059 -0.654 0.000 0.899 51 L HN 0.464 nan 8.230 nan 0.000 0.433 52 A N -0.164 122.465 122.820 -0.318 0.000 1.978 52 A HA -0.133 4.187 4.320 0.000 0.000 0.220 52 A C 1.983 179.440 177.584 -0.211 0.000 1.170 52 A CA 1.813 53.721 52.037 -0.215 0.000 0.636 52 A CB -0.761 18.145 19.000 -0.157 0.000 0.810 52 A HN 0.464 nan 8.150 nan 0.000 0.448 53 G N -2.465 106.172 108.800 -0.271 0.000 3.690 53 G HA2 0.351 4.311 3.960 0.000 0.000 0.283 53 G HA3 0.351 4.311 3.960 0.000 0.000 0.283 53 G C -0.217 174.494 174.900 -0.316 0.000 1.057 53 G CA 0.584 45.538 45.100 -0.244 0.000 0.821 53 G HN 0.575 nan 8.290 nan 0.000 0.526 54 C N 1.855 120.909 119.300 -0.410 0.000 2.949 54 C HA 0.531 4.991 4.460 0.000 0.000 0.306 54 C C -1.521 173.333 174.990 -0.226 0.000 1.045 54 C CA -1.800 56.984 59.018 -0.390 0.000 1.414 54 C CB 1.480 28.770 27.740 -0.750 0.000 1.854 54 C HN 0.189 nan 8.230 nan 0.000 0.487 55 P HA -0.132 nan 4.420 nan 0.000 0.222 55 P C 1.256 178.536 177.300 -0.033 0.000 1.147 55 P CA 1.561 64.612 63.100 -0.082 0.000 0.790 55 P CB 0.234 31.895 31.700 -0.064 0.000 0.780 56 E N -0.138 120.061 120.200 -0.000 0.000 2.046 56 E HA -0.118 4.232 4.350 0.000 0.000 0.190 56 E C 2.208 178.866 176.600 0.097 0.000 0.982 56 E CA 0.995 57.435 56.400 0.066 0.000 0.800 56 E CB -1.544 28.228 29.700 0.120 0.000 0.756 56 E HN 0.227 nan 8.360 nan 0.000 0.449 57 C N 1.297 120.669 119.300 0.120 0.000 2.446 57 C HA 0.007 4.467 4.460 0.000 0.000 0.277 57 C C 2.825 177.833 174.990 0.031 0.000 1.275 57 C CA 0.512 59.606 59.018 0.127 0.000 1.727 57 C CB -0.962 26.876 27.740 0.163 0.000 2.010 57 C HN 0.411 nan 8.230 nan 0.000 0.486 58 R N 0.547 121.010 120.500 -0.062 0.000 2.083 58 R HA -0.118 4.222 4.340 0.000 0.000 0.237 58 R C 2.462 178.768 176.300 0.010 0.000 1.137 58 R CA 1.834 57.900 56.100 -0.057 0.000 0.951 58 R CB -0.830 29.419 30.300 -0.085 0.000 0.851 58 R HN 0.641 nan 8.270 nan 0.000 0.434 59 G N 0.359 109.170 108.800 0.019 0.000 2.432 59 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 59 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 59 G C 1.512 176.448 174.900 0.061 0.000 1.135 59 G CA 0.758 45.879 45.100 0.035 0.000 0.767 59 G HN 0.421 nan 8.290 nan 0.000 0.550 60 A N 0.789 123.659 122.820 0.084 0.000 1.858 60 A HA 0.010 4.330 4.320 0.000 0.000 0.216 60 A C 2.749 180.409 177.584 0.128 0.000 1.190 60 A CA 2.673 54.775 52.037 0.109 0.000 0.617 60 A CB -1.006 18.078 19.000 0.140 0.000 0.827 60 A HN 0.933 nan 8.150 nan 0.000 0.443 61 V N -2.053 117.956 119.914 0.159 0.000 2.407 61 V HA -0.209 3.911 4.120 0.000 0.000 0.248 61 V C 2.150 178.326 176.094 0.136 0.000 1.055 61 V CA 2.840 65.257 62.300 0.195 0.000 1.049 61 V CB -1.985 30.002 31.823 0.273 0.000 0.662 61 V HN 0.463 nan 8.190 nan 0.000 0.455 62 T N 0.623 115.235 114.554 0.095 0.000 2.720 62 T HA -0.201 4.149 4.350 0.000 0.000 0.268 62 T C 1.793 176.530 174.700 0.062 0.000 1.037 62 T CA 2.172 64.313 62.100 0.069 0.000 1.144 62 T CB -0.439 68.457 68.868 0.047 0.000 0.864 62 T HN 0.717 nan 8.240 nan 0.000 0.444 63 E N 0.729 120.967 120.200 0.063 0.000 2.110 63 E HA -0.032 4.318 4.350 0.000 0.000 0.193 63 E C 1.978 178.611 176.600 0.056 0.000 0.988 63 E CA 0.816 57.248 56.400 0.054 0.000 0.804 63 E CB -0.202 29.530 29.700 0.054 0.000 0.745 63 E HN 0.450 nan 8.360 nan 0.000 0.458 64 L N 0.650 121.916 121.223 0.072 0.000 2.529 64 L HA 0.005 4.345 4.340 0.000 0.000 0.223 64 L C 2.640 179.547 176.870 0.060 0.000 1.113 64 L CA 0.026 54.906 54.840 0.067 0.000 0.861 64 L CB -0.334 41.776 42.059 0.085 0.000 1.012 64 L HN 0.383 nan 8.230 nan 0.000 0.461 65 C N -0.958 118.382 119.300 0.066 0.000 2.425 65 C HA -0.016 4.444 4.460 0.000 0.000 0.277 65 C C 2.617 177.627 174.990 0.033 0.000 1.280 65 C CA 0.334 59.386 59.018 0.055 0.000 1.744 65 C CB -1.826 25.951 27.740 0.063 0.000 1.989 65 C HN 0.524 nan 8.230 nan 0.000 0.491 66 G N 0.547 109.366 108.800 0.031 0.000 2.586 66 G HA2 0.054 4.014 3.960 0.000 0.000 0.215 66 G HA3 0.054 4.014 3.960 0.000 0.000 0.215 66 G C 1.458 176.367 174.900 0.016 0.000 1.128 66 G CA 1.155 46.268 45.100 0.021 0.000 0.774 66 G HN 0.528 nan 8.290 nan 0.000 0.543 67 V N 1.355 121.280 119.914 0.018 0.000 2.331 67 V HA -0.026 4.094 4.120 0.000 0.000 0.242 67 V C 0.250 176.347 176.094 0.004 0.000 1.034 67 V CA 1.530 63.838 62.300 0.012 0.000 1.027 67 V CB -0.684 31.149 31.823 0.015 0.000 0.667 67 V HN 0.205 nan 8.190 nan 0.000 0.457 68 P HA -0.176 nan 4.420 nan 0.000 0.217 68 P C 1.619 178.914 177.300 -0.008 0.000 1.148 68 P CA 2.012 65.107 63.100 -0.010 0.000 0.828 68 P CB -0.133 31.555 31.700 -0.019 0.000 0.783 69 A N -0.780 122.038 122.820 -0.003 0.000 1.933 69 A HA -0.166 4.154 4.320 0.000 0.000 0.218 69 A C 2.191 179.775 177.584 -0.001 0.000 1.175 69 A CA 1.493 53.529 52.037 -0.001 0.000 0.628 69 A CB -1.583 17.419 19.000 0.003 0.000 0.814 69 A HN 0.152 nan 8.150 nan 0.000 0.444 70 L N -1.286 119.938 121.223 0.001 0.000 2.131 70 L HA -0.051 4.289 4.340 0.000 0.000 0.206 70 L C 2.183 179.051 176.870 -0.002 0.000 1.087 70 L CA 0.221 55.062 54.840 0.001 0.000 0.767 70 L CB -0.323 41.738 42.059 0.003 0.000 0.917 70 L HN 0.247 nan 8.230 nan 0.000 0.441 71 L N -0.010 121.211 121.223 -0.003 0.000 2.275 71 L HA -0.131 4.209 4.340 0.000 0.000 0.215 71 L C 2.677 179.542 176.870 -0.008 0.000 1.119 71 L CA 1.742 56.578 54.840 -0.006 0.000 0.790 71 L CB -0.926 41.127 42.059 -0.009 0.000 0.919 71 L HN 0.344 nan 8.230 nan 0.000 0.443 72 S N -2.118 113.578 115.700 -0.008 0.000 2.607 72 S HA -0.086 4.384 4.470 0.000 0.000 0.224 72 S C 1.447 176.043 174.600 -0.007 0.000 0.969 72 S CA 0.068 58.263 58.200 -0.009 0.000 0.927 72 S CB -0.271 62.924 63.200 -0.009 0.000 0.772 72 S HN 0.492 nan 8.310 nan 0.000 0.533 73 Q N 0.591 120.389 119.800 -0.005 0.000 2.515 73 Q HA 0.283 4.623 4.340 0.000 0.000 0.212 73 Q C 0.010 176.008 176.000 -0.004 0.000 0.970 73 Q CA 0.490 56.291 55.803 -0.004 0.000 0.941 73 Q CB -0.146 28.591 28.738 -0.002 0.000 0.998 73 Q HN 0.622 nan 8.270 nan 0.000 0.518 74 L N 0.419 121.639 121.223 -0.005 0.000 2.393 74 L HA 0.331 4.671 4.340 0.000 0.000 0.260 74 L C -0.785 176.081 176.870 -0.007 0.000 1.002 74 L CA -1.250 53.587 54.840 -0.006 0.000 0.818 74 L CB 2.088 44.144 42.059 -0.005 0.000 1.369 74 L HN -0.030 nan 8.230 nan 0.000 0.412 75 D N -1.054 119.342 120.400 -0.007 0.000 2.332 75 D HA 0.254 4.894 4.640 0.000 0.000 0.252 75 D C 0.879 177.174 176.300 -0.008 0.000 1.050 75 D CA -0.951 53.045 54.000 -0.008 0.000 0.970 75 D CB 0.856 41.652 40.800 -0.007 0.000 1.141 75 D HN 0.562 nan 8.370 nan 0.000 0.485 76 R N 0.236 120.731 120.500 -0.009 0.000 2.249 76 R HA -0.168 4.172 4.340 0.000 0.000 0.230 76 R C 0.005 176.300 176.300 -0.009 0.000 1.121 76 R CA 1.178 57.272 56.100 -0.010 0.000 0.997 76 R CB -0.373 29.920 30.300 -0.011 0.000 0.867 76 R HN 0.375 nan 8.270 nan 0.000 0.465 77 D N 1.134 121.529 120.400 -0.008 0.000 2.216 77 D HA -0.054 4.586 4.640 0.000 0.000 0.208 77 D C 1.552 177.848 176.300 -0.006 0.000 0.960 77 D CA 0.850 54.846 54.000 -0.007 0.000 0.861 77 D CB -0.074 40.722 40.800 -0.006 0.000 0.985 77 D HN 0.403 nan 8.370 nan 0.000 0.493 78 E N 0.331 120.528 120.200 -0.006 0.000 2.160 78 E HA -0.113 4.237 4.350 0.000 0.000 0.195 78 E C 2.081 178.678 176.600 -0.006 0.000 0.991 78 E CA 0.614 57.011 56.400 -0.005 0.000 0.810 78 E CB 0.263 29.960 29.700 -0.005 0.000 0.742 78 E HN 0.080 nan 8.360 nan 0.000 0.466 79 V N 0.818 120.728 119.914 -0.007 0.000 2.488 79 V HA -0.158 3.962 4.120 0.000 0.000 0.246 79 V C 2.242 178.332 176.094 -0.007 0.000 1.046 79 V CA 1.505 63.800 62.300 -0.007 0.000 1.053 79 V CB -0.480 31.338 31.823 -0.009 0.000 0.679 79 V HN 0.290 nan 8.190 nan 0.000 0.458 80 A N 0.359 123.174 122.820 -0.007 0.000 1.933 80 A HA -0.115 4.205 4.320 0.000 0.000 0.218 80 A C 2.430 180.010 177.584 -0.006 0.000 1.175 80 A CA 2.020 54.053 52.037 -0.007 0.000 0.628 80 A CB -0.725 18.270 19.000 -0.008 0.000 0.814 80 A HN 0.550 nan 8.150 nan 0.000 0.444 81 A N -0.035 122.782 122.820 -0.006 0.000 1.902 81 A HA -0.110 4.210 4.320 0.000 0.000 0.217 81 A C 2.104 179.685 177.584 -0.004 0.000 1.181 81 A CA 1.587 53.622 52.037 -0.005 0.000 0.623 81 A CB -0.601 18.396 19.000 -0.004 0.000 0.818 81 A HN 0.505 nan 8.150 nan 0.000 0.443 82 I N 0.032 120.599 120.570 -0.005 0.000 2.286 82 I HA -0.146 4.024 4.170 0.000 0.000 0.248 82 I C 0.801 176.916 176.117 -0.005 0.000 1.115 82 I CA 0.834 62.131 61.300 -0.004 0.000 1.392 82 I CB -0.155 37.842 38.000 -0.004 0.000 1.065 82 I HN 0.076 nan 8.210 nan 0.000 0.418 83 S N 2.143 117.840 115.700 -0.005 0.000 4.175 83 S HA 0.243 4.713 4.470 0.000 0.000 0.193 83 S C -0.198 174.399 174.600 -0.005 0.000 1.373 83 S CA 0.250 58.446 58.200 -0.006 0.000 0.908 83 S CB -0.632 62.563 63.200 -0.007 0.000 1.547 83 S HN 0.336 nan 8.310 nan 0.000 0.440 84 E N 0.000 120.197 120.200 -0.004 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 84 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440