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_B DATA FIRST_RESID 25 DATA SEQUENCE HHYAMWDAAY VLGALSAADR REFEAHLAGC PECRGAVTEL CGVPALLSQL DATA SEQUENCE DRDEVAAISE SA 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 25 H HA 0.000 nan 4.556 nan 0.000 0.296 25 H C 0.000 175.281 175.328 -0.079 0.000 0.993 25 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 25 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 26 H N 1.134 119.964 119.070 -0.401 0.000 2.491 26 H HA -0.060 4.496 4.556 -0.000 0.000 0.290 26 H C 0.463 175.451 175.328 -0.567 0.000 1.050 26 H CA 1.107 56.924 56.048 -0.385 0.000 1.309 26 H CB -0.121 29.457 29.762 -0.308 0.000 1.392 26 H HN 0.405 nan 8.280 nan 0.000 0.554 27 Y N 1.904 121.471 120.300 -1.221 0.000 2.114 27 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 27 Y C 2.995 178.495 175.900 -0.667 0.000 1.165 27 Y CA 0.817 58.090 58.100 -1.377 0.000 1.148 27 Y CB -1.127 36.443 38.460 -1.484 0.000 0.972 27 Y HN 0.488 nan 8.280 nan 0.000 0.504 28 A N -0.280 122.252 122.820 -0.480 0.000 2.054 28 A HA -0.263 4.057 4.320 -0.000 0.000 0.223 28 A C 2.062 179.656 177.584 0.016 0.000 1.169 28 A CA 2.062 54.016 52.037 -0.139 0.000 0.655 28 A CB -0.646 18.299 19.000 -0.092 0.000 0.812 28 A HN 0.351 nan 8.150 nan 0.000 0.462 29 M N -2.301 117.326 119.600 0.044 0.000 2.618 29 M HA 0.001 4.481 4.480 -0.000 0.000 0.240 29 M C 0.852 177.283 176.300 0.219 0.000 1.123 29 M CA 0.141 55.531 55.300 0.150 0.000 1.060 29 M CB -1.048 31.657 32.600 0.174 0.000 1.535 29 M HN 0.679 nan 8.290 nan 0.000 0.507 30 W N 1.553 122.689 121.300 -0.273 0.000 3.077 30 W HA 0.023 4.683 4.660 -0.000 0.000 0.266 30 W C 1.742 177.947 176.519 -0.523 0.000 1.300 30 W CA 0.079 57.115 57.345 -0.516 0.000 1.586 30 W CB -0.754 28.120 29.460 -0.977 0.000 1.103 30 W HN 0.411 nan 8.180 nan 0.000 0.652 31 D N 0.313 120.702 120.400 -0.018 0.000 2.133 31 D HA -0.264 4.376 4.640 -0.000 0.000 0.192 31 D C 1.991 178.385 176.300 0.156 0.000 1.001 31 D CA 2.377 56.477 54.000 0.167 0.000 0.844 31 D CB -1.146 39.785 40.800 0.218 0.000 0.944 31 D HN 0.078 nan 8.370 nan 0.000 0.447 32 A N 1.273 124.136 122.820 0.073 0.000 1.854 32 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 32 A C 2.546 180.142 177.584 0.019 0.000 1.192 32 A CA 2.561 54.628 52.037 0.051 0.000 0.611 32 A CB -1.190 17.824 19.000 0.023 0.000 0.832 32 A HN 0.393 nan 8.150 nan 0.000 0.442 33 A N -1.003 121.794 122.820 -0.040 0.000 1.896 33 A HA -0.282 4.037 4.320 -0.000 0.000 0.220 33 A C 2.173 179.743 177.584 -0.024 0.000 1.206 33 A CA 2.216 54.201 52.037 -0.086 0.000 0.647 33 A CB -1.144 17.729 19.000 -0.211 0.000 0.828 33 A HN 0.872 nan 8.150 nan 0.000 0.455 34 Y N 0.200 120.438 120.300 -0.104 0.000 2.097 34 Y HA -0.169 4.381 4.550 -0.000 0.000 0.282 34 Y C 2.430 178.368 175.900 0.063 0.000 1.152 34 Y CA 2.084 60.198 58.100 0.022 0.000 1.136 34 Y CB -0.515 38.052 38.460 0.180 0.000 0.975 34 Y HN 0.054 nan 8.280 nan 0.000 0.498 35 V N 0.513 120.453 119.914 0.042 0.000 2.667 35 V HA -0.246 3.874 4.120 -0.000 0.000 0.252 35 V C 2.138 178.177 176.094 -0.093 0.000 1.065 35 V CA 1.615 63.877 62.300 -0.063 0.000 1.083 35 V CB -0.504 31.375 31.823 0.094 0.000 0.692 35 V HN 0.436 nan 8.190 nan 0.000 0.468 36 L N 0.256 121.443 121.223 -0.060 0.000 2.610 36 L HA 0.225 4.565 4.340 -0.000 0.000 0.232 36 L C 1.727 178.547 176.870 -0.083 0.000 1.149 36 L CA 0.858 55.661 54.840 -0.060 0.000 0.872 36 L CB -0.649 41.384 42.059 -0.042 0.000 0.992 36 L HN 0.530 nan 8.230 nan 0.000 0.447 37 G N -0.001 108.725 108.800 -0.123 0.000 2.143 37 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 37 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 37 G C 0.771 175.622 174.900 -0.082 0.000 0.991 37 G CA 0.367 45.400 45.100 -0.112 0.000 0.689 37 G HN 0.469 nan 8.290 nan 0.000 0.522 38 A N -0.918 121.852 122.820 -0.083 0.000 2.308 38 A HA 0.672 4.992 4.320 -0.000 0.000 0.217 38 A C 0.922 178.444 177.584 -0.104 0.000 1.216 38 A CA 0.317 52.302 52.037 -0.086 0.000 0.864 38 A CB 0.194 19.139 19.000 -0.092 0.000 0.902 38 A HN 0.576 nan 8.150 nan 0.000 0.499 39 L N 1.867 123.036 121.223 -0.091 0.000 2.360 39 L HA 0.195 4.535 4.340 -0.000 0.000 0.276 39 L C 1.292 178.134 176.870 -0.046 0.000 1.121 39 L CA 0.028 54.809 54.840 -0.098 0.000 0.845 39 L CB 0.444 42.499 42.059 -0.007 0.000 1.143 39 L HN 0.416 nan 8.230 nan 0.000 0.452 40 S N 2.787 118.450 115.700 -0.062 0.000 2.563 40 S HA 0.145 4.615 4.470 -0.000 0.000 0.269 40 S C 1.421 176.034 174.600 0.021 0.000 1.364 40 S CA 0.039 58.226 58.200 -0.022 0.000 1.010 40 S CB 0.491 63.676 63.200 -0.024 0.000 0.877 40 S HN 0.731 nan 8.310 nan 0.000 0.549 41 A N 1.925 124.764 122.820 0.031 0.000 1.933 41 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 41 A C 2.422 180.055 177.584 0.081 0.000 1.175 41 A CA 1.752 53.821 52.037 0.054 0.000 0.628 41 A CB -1.627 17.397 19.000 0.040 0.000 0.814 41 A HN 1.380 nan 8.150 nan 0.000 0.444 42 A N -0.169 122.697 122.820 0.077 0.000 1.929 42 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 42 A C 1.766 179.448 177.584 0.163 0.000 1.176 42 A CA 1.742 53.842 52.037 0.105 0.000 0.628 42 A CB -0.446 18.609 19.000 0.091 0.000 0.816 42 A HN 0.425 nan 8.150 nan 0.000 0.444 43 D N -0.745 119.747 120.400 0.152 0.000 2.144 43 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 43 D C 2.068 178.571 176.300 0.339 0.000 0.978 43 D CA 1.076 55.224 54.000 0.248 0.000 0.833 43 D CB -0.311 40.460 40.800 -0.048 0.000 0.961 43 D HN 0.489 nan 8.370 nan 0.000 0.470 44 R N 0.767 121.410 120.500 0.238 0.000 2.083 44 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 44 R C 2.203 178.679 176.300 0.294 0.000 1.137 44 R CA 1.269 57.562 56.100 0.321 0.000 0.951 44 R CB 0.091 30.534 30.300 0.237 0.000 0.851 44 R HN 0.074 nan 8.270 nan 0.000 0.434 45 R N 0.034 120.654 120.500 0.200 0.000 2.092 45 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 45 R C 2.328 178.702 176.300 0.123 0.000 1.119 45 R CA 1.633 57.817 56.100 0.140 0.000 0.970 45 R CB -0.273 30.089 30.300 0.104 0.000 0.864 45 R HN 0.415 nan 8.270 nan 0.000 0.440 46 E N 0.169 120.479 120.200 0.183 0.000 2.058 46 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 46 E C 1.573 178.178 176.600 0.008 0.000 0.997 46 E CA 1.286 57.776 56.400 0.150 0.000 0.801 46 E CB -0.089 29.791 29.700 0.300 0.000 0.746 46 E HN 0.212 nan 8.360 nan 0.000 0.450 47 F N 1.790 121.701 119.950 -0.066 0.000 2.186 47 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 47 F C 1.951 177.592 175.800 -0.264 0.000 1.090 47 F CA 1.491 59.337 58.000 -0.256 0.000 1.307 47 F CB -0.079 38.935 39.000 0.023 0.000 1.019 47 F HN 0.037 nan 8.300 nan 0.000 0.489 48 E N -0.139 119.959 120.200 -0.169 0.000 2.106 48 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 48 E C 2.372 178.821 176.600 -0.250 0.000 0.984 48 E CA 0.917 57.165 56.400 -0.254 0.000 0.806 48 E CB -0.353 29.326 29.700 -0.034 0.000 0.750 48 E HN 0.451 nan 8.360 nan 0.000 0.458 49 A N 1.144 123.866 122.820 -0.163 0.000 1.858 49 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 49 A C 1.969 179.427 177.584 -0.210 0.000 1.190 49 A CA 2.030 53.984 52.037 -0.138 0.000 0.617 49 A CB -0.917 18.047 19.000 -0.060 0.000 0.827 49 A HN 0.356 nan 8.150 nan 0.000 0.443 50 H N -0.128 118.697 119.070 -0.408 0.000 2.390 50 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 50 H C 1.699 176.754 175.328 -0.455 0.000 1.106 50 H CA 1.979 57.737 56.048 -0.483 0.000 1.297 50 H CB -0.302 28.899 29.762 -0.935 0.000 1.375 50 H HN 0.363 nan 8.280 nan 0.000 0.509 51 L N -0.369 120.447 121.223 -0.679 0.000 2.131 51 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 51 L C 2.792 179.402 176.870 -0.433 0.000 1.092 51 L CA 0.881 55.324 54.840 -0.661 0.000 0.759 51 L CB -0.639 40.995 42.059 -0.708 0.000 0.903 51 L HN 0.490 nan 8.230 nan 0.000 0.435 52 A N -0.188 122.433 122.820 -0.331 0.000 1.972 52 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 52 A C 1.877 179.338 177.584 -0.204 0.000 1.169 52 A CA 1.688 53.594 52.037 -0.217 0.000 0.635 52 A CB -0.674 18.232 19.000 -0.157 0.000 0.810 52 A HN 0.441 nan 8.150 nan 0.000 0.446 53 G N -2.080 106.568 108.800 -0.252 0.000 4.044 53 G HA2 0.367 4.327 3.960 -0.000 0.000 0.297 53 G HA3 0.367 4.327 3.960 -0.000 0.000 0.297 53 G C -0.333 174.395 174.900 -0.288 0.000 1.101 53 G CA 0.522 45.494 45.100 -0.213 0.000 0.884 53 G HN 0.567 nan 8.290 nan 0.000 0.538 54 C N 1.101 120.167 119.300 -0.389 0.000 3.123 54 C HA 0.502 4.962 4.460 -0.000 0.000 0.284 54 C C -1.619 173.244 174.990 -0.212 0.000 1.076 54 C CA -1.660 57.144 59.018 -0.357 0.000 1.416 54 C CB 1.097 28.414 27.740 -0.705 0.000 1.841 54 C HN 0.219 nan 8.230 nan 0.000 0.501 55 P HA -0.160 nan 4.420 nan 0.000 0.218 55 P C 1.245 178.527 177.300 -0.031 0.000 1.146 55 P CA 1.658 64.713 63.100 -0.075 0.000 0.820 55 P CB 0.320 31.988 31.700 -0.054 0.000 0.778 56 E N -1.473 118.730 120.200 0.005 0.000 2.028 56 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 56 E C 2.045 178.698 176.600 0.088 0.000 0.984 56 E CA 1.161 57.600 56.400 0.065 0.000 0.800 56 E CB -0.631 29.144 29.700 0.124 0.000 0.758 56 E HN 0.185 nan 8.360 nan 0.000 0.448 57 C N 0.507 119.875 119.300 0.113 0.000 2.413 57 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 57 C C 2.646 177.648 174.990 0.020 0.000 1.248 57 C CA 0.777 59.869 59.018 0.124 0.000 1.742 57 C CB -0.817 27.020 27.740 0.161 0.000 2.017 57 C HN 0.380 nan 8.230 nan 0.000 0.481 58 R N 0.893 121.347 120.500 -0.077 0.000 2.103 58 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 58 R C 2.203 178.498 176.300 -0.008 0.000 1.142 58 R CA 2.035 58.084 56.100 -0.085 0.000 0.960 58 R CB -0.680 29.551 30.300 -0.115 0.000 0.858 58 R HN 0.566 nan 8.270 nan 0.000 0.439 59 G N -0.798 108.009 108.800 0.012 0.000 2.421 59 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 59 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 59 G C 1.469 176.403 174.900 0.057 0.000 1.143 59 G CA 0.549 45.667 45.100 0.030 0.000 0.784 59 G HN 0.466 nan 8.290 nan 0.000 0.541 60 A N 0.884 123.752 122.820 0.080 0.000 1.883 60 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 60 A C 2.730 180.389 177.584 0.125 0.000 1.186 60 A CA 2.721 54.822 52.037 0.108 0.000 0.624 60 A CB -0.958 18.127 19.000 0.141 0.000 0.822 60 A HN 0.867 nan 8.150 nan 0.000 0.444 61 V N -2.631 117.373 119.914 0.149 0.000 2.343 61 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 61 V C 2.199 178.372 176.094 0.132 0.000 1.051 61 V CA 2.686 65.099 62.300 0.189 0.000 1.036 61 V CB -1.986 29.987 31.823 0.250 0.000 0.654 61 V HN 0.419 nan 8.190 nan 0.000 0.451 62 T N 0.518 115.126 114.554 0.090 0.000 2.759 62 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 62 T C 1.806 176.542 174.700 0.059 0.000 1.042 62 T CA 2.209 64.348 62.100 0.065 0.000 1.140 62 T CB -0.418 68.476 68.868 0.042 0.000 0.864 62 T HN 0.714 nan 8.240 nan 0.000 0.455 63 E N 0.499 120.737 120.200 0.062 0.000 2.153 63 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 63 E C 1.783 178.417 176.600 0.056 0.000 0.988 63 E CA 0.795 57.227 56.400 0.054 0.000 0.811 63 E CB -0.133 29.601 29.700 0.056 0.000 0.746 63 E HN 0.468 nan 8.360 nan 0.000 0.466 64 L N 0.434 121.701 121.223 0.072 0.000 2.585 64 L HA 0.071 4.411 4.340 -0.000 0.000 0.226 64 L C 2.404 179.311 176.870 0.062 0.000 1.113 64 L CA -0.159 54.722 54.840 0.069 0.000 0.876 64 L CB -0.090 42.021 42.059 0.087 0.000 1.072 64 L HN 0.330 nan 8.230 nan 0.000 0.468 65 C N -1.338 118.001 119.300 0.065 0.000 2.449 65 C HA 0.083 4.543 4.460 -0.000 0.000 0.283 65 C C 2.353 177.363 174.990 0.034 0.000 1.453 65 C CA 0.239 59.290 59.018 0.056 0.000 1.779 65 C CB -1.701 26.076 27.740 0.062 0.000 1.779 65 C HN 0.503 nan 8.230 nan 0.000 0.546 66 G N 0.491 109.309 108.800 0.030 0.000 2.813 66 G HA2 0.175 4.135 3.960 -0.000 0.000 0.209 66 G HA3 0.175 4.135 3.960 -0.000 0.000 0.209 66 G C 1.439 176.349 174.900 0.016 0.000 1.150 66 G CA 0.877 45.989 45.100 0.021 0.000 0.785 66 G HN 0.474 nan 8.290 nan 0.000 0.535 67 V N 1.419 121.345 119.914 0.019 0.000 2.407 67 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 67 V C 0.243 176.341 176.094 0.006 0.000 1.041 67 V CA 1.541 63.849 62.300 0.014 0.000 1.040 67 V CB -0.503 31.331 31.823 0.018 0.000 0.671 67 V HN 0.200 nan 8.190 nan 0.000 0.455 68 P HA -0.185 nan 4.420 nan 0.000 0.216 68 P C 1.715 179.011 177.300 -0.006 0.000 1.153 68 P CA 2.093 65.188 63.100 -0.008 0.000 0.858 68 P CB -0.159 31.531 31.700 -0.016 0.000 0.789 69 A N -0.841 121.977 122.820 -0.002 0.000 1.948 69 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 69 A C 2.194 179.778 177.584 -0.001 0.000 1.177 69 A CA 1.640 53.676 52.037 -0.001 0.000 0.636 69 A CB -1.647 17.354 19.000 0.002 0.000 0.815 69 A HN 0.143 nan 8.150 nan 0.000 0.449 70 L N -1.451 119.772 121.223 0.001 0.000 2.095 70 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 70 L C 2.314 179.183 176.870 -0.001 0.000 1.080 70 L CA 0.279 55.120 54.840 0.002 0.000 0.759 70 L CB -0.466 41.596 42.059 0.004 0.000 0.914 70 L HN 0.240 nan 8.230 nan 0.000 0.439 71 L N 0.283 121.505 121.223 -0.002 0.000 2.127 71 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 71 L C 2.810 179.676 176.870 -0.006 0.000 1.089 71 L CA 2.072 56.910 54.840 -0.005 0.000 0.757 71 L CB -1.077 40.978 42.059 -0.007 0.000 0.899 71 L HN 0.394 nan 8.230 nan 0.000 0.434 72 S N -2.010 113.686 115.700 -0.007 0.000 2.555 72 S HA -0.161 4.309 4.470 -0.000 0.000 0.230 72 S C 1.646 176.242 174.600 -0.006 0.000 0.978 72 S CA 0.438 58.633 58.200 -0.008 0.000 0.934 72 S CB -0.398 62.797 63.200 -0.009 0.000 0.766 72 S HN 0.564 nan 8.310 nan 0.000 0.533 73 Q N 0.254 120.052 119.800 -0.004 0.000 2.436 73 Q HA 0.251 4.591 4.340 -0.000 0.000 0.209 73 Q C 0.087 176.085 176.000 -0.004 0.000 0.965 73 Q CA 0.482 56.283 55.803 -0.003 0.000 0.910 73 Q CB -0.080 28.657 28.738 -0.002 0.000 0.980 73 Q HN 0.597 nan 8.270 nan 0.000 0.491 74 L N 0.623 121.843 121.223 -0.004 0.000 2.330 74 L HA 0.390 4.730 4.340 -0.000 0.000 0.271 74 L C -0.283 176.583 176.870 -0.006 0.000 1.013 74 L CA -0.966 53.871 54.840 -0.005 0.000 0.816 74 L CB 1.382 43.438 42.059 -0.004 0.000 1.287 74 L HN -0.048 nan 8.230 nan 0.000 0.435 75 D N 0.439 120.836 120.400 -0.006 0.000 2.294 75 D HA 0.146 4.786 4.640 -0.000 0.000 0.250 75 D C 0.941 177.236 176.300 -0.007 0.000 1.058 75 D CA -0.488 53.508 54.000 -0.007 0.000 0.950 75 D CB 1.620 42.417 40.800 -0.006 0.000 1.158 75 D HN 0.517 nan 8.370 nan 0.000 0.453 76 R N 0.585 121.081 120.500 -0.008 0.000 2.152 76 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 76 R C 0.283 176.579 176.300 -0.008 0.000 1.117 76 R CA 1.556 57.650 56.100 -0.009 0.000 0.981 76 R CB -0.273 30.021 30.300 -0.010 0.000 0.870 76 R HN 0.276 nan 8.270 nan 0.000 0.451 77 D N 1.214 121.610 120.400 -0.007 0.000 2.097 77 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 77 D C 1.669 177.966 176.300 -0.005 0.000 0.984 77 D CA 1.618 55.615 54.000 -0.006 0.000 0.826 77 D CB -0.120 40.677 40.800 -0.005 0.000 0.973 77 D HN 0.466 nan 8.370 nan 0.000 0.460 78 E N 0.552 120.749 120.200 -0.005 0.000 2.070 78 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 78 E C 2.263 178.860 176.600 -0.005 0.000 1.004 78 E CA 1.022 57.419 56.400 -0.004 0.000 0.805 78 E CB -0.145 29.552 29.700 -0.004 0.000 0.744 78 E HN 0.129 nan 8.360 nan 0.000 0.451 79 V N 1.541 121.452 119.914 -0.006 0.000 2.343 79 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 79 V C 2.394 178.485 176.094 -0.006 0.000 1.051 79 V CA 1.856 64.152 62.300 -0.006 0.000 1.036 79 V CB -0.833 30.986 31.823 -0.007 0.000 0.654 79 V HN 0.337 nan 8.190 nan 0.000 0.451 80 A N 0.075 122.891 122.820 -0.006 0.000 1.940 80 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 80 A C 2.420 180.000 177.584 -0.005 0.000 1.176 80 A CA 2.113 54.146 52.037 -0.006 0.000 0.631 80 A CB -0.758 18.238 19.000 -0.007 0.000 0.814 80 A HN 0.591 nan 8.150 nan 0.000 0.446 81 A N -0.149 122.668 122.820 -0.005 0.000 1.972 81 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 81 A C 2.069 179.651 177.584 -0.004 0.000 1.169 81 A CA 1.452 53.487 52.037 -0.004 0.000 0.635 81 A CB -0.588 18.410 19.000 -0.004 0.000 0.810 81 A HN 0.512 nan 8.150 nan 0.000 0.446 82 I N -0.562 120.006 120.570 -0.004 0.000 2.286 82 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 82 I C 2.709 178.824 176.117 -0.004 0.000 1.115 82 I CA 1.323 62.621 61.300 -0.003 0.000 1.392 82 I CB -0.244 37.755 38.000 -0.003 0.000 1.065 82 I HN 0.227 nan 8.210 nan 0.000 0.418 83 S N 0.285 115.982 115.700 -0.004 0.000 2.338 83 S HA -0.196 4.274 4.470 -0.000 0.000 0.218 83 S C 1.905 176.502 174.600 -0.004 0.000 1.032 83 S CA 1.316 59.513 58.200 -0.005 0.000 0.999 83 S CB -0.241 62.956 63.200 -0.006 0.000 0.905 83 S HN 0.395 nan 8.310 nan 0.000 0.439 84 E N 0.791 120.989 120.200 -0.004 0.000 2.171 84 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 84 E C 1.848 178.446 176.600 -0.003 0.000 0.997 84 E CA 1.231 57.629 56.400 -0.004 0.000 0.810 84 E CB -0.094 29.604 29.700 -0.004 0.000 0.738 84 E HN 0.379 nan 8.360 nan 0.000 0.467 85 S N -0.479 115.219 115.700 -0.003 0.000 2.593 85 S HA 0.270 4.740 4.470 -0.000 0.000 0.217 85 S C 0.623 175.221 174.600 -0.002 0.000 0.966 85 S CA 0.025 58.223 58.200 -0.002 0.000 0.914 85 S CB 0.006 63.205 63.200 -0.002 0.000 0.776 85 S HN 0.283 nan 8.310 nan 0.000 0.523 86 A N 0.000 122.819 122.820 -0.002 0.000 0.000 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 86 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 86 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 86 A 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