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_T DATA FIRST_RESID 24 DATA SEQUENCE DHHYAMWDAA YVLGALSAAD RREFEAHLAG CPECRGAVTE LCGVPALLSQ DATA SEQUENCE LDRDEVAAIS ES 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 0.000 176.383 176.300 0.138 0.000 2.045 24 D CA 0.000 54.043 54.000 0.072 0.000 0.868 24 D CB 0.000 40.843 40.800 0.071 0.000 0.688 25 H N 2.123 121.212 119.070 0.030 0.000 2.726 25 H HA 0.092 4.649 4.556 0.000 0.000 0.244 25 H C 1.178 176.488 175.328 -0.029 0.000 1.669 25 H CA -0.126 55.935 56.048 0.021 0.000 1.293 25 H CB 0.071 29.858 29.762 0.042 0.000 1.640 25 H HN 0.293 nan 8.280 nan 0.000 0.553 26 H N 2.780 121.674 119.070 -0.293 0.000 2.495 26 H HA -0.150 4.406 4.556 0.000 0.000 0.287 26 H C 0.503 175.512 175.328 -0.533 0.000 1.033 26 H CA 0.594 56.432 56.048 -0.348 0.000 1.307 26 H CB -0.389 29.187 29.762 -0.310 0.000 1.401 26 H HN 0.530 nan 8.280 nan 0.000 0.555 27 Y N 1.663 121.227 120.300 -1.228 0.000 2.497 27 Y HA 0.089 4.639 4.550 0.000 0.000 0.292 27 Y C 2.961 178.495 175.900 -0.610 0.000 1.137 27 Y CA 0.749 58.031 58.100 -1.363 0.000 1.285 27 Y CB -0.564 37.060 38.460 -1.394 0.000 0.991 27 Y HN 0.412 nan 8.280 nan 0.000 0.556 28 A N -0.281 122.263 122.820 -0.461 0.000 2.076 28 A HA -0.185 4.135 4.320 0.000 0.000 0.220 28 A C 2.016 179.616 177.584 0.027 0.000 1.160 28 A CA 1.465 53.396 52.037 -0.176 0.000 0.653 28 A CB -0.495 18.404 19.000 -0.168 0.000 0.801 28 A HN 0.271 nan 8.150 nan 0.000 0.455 29 M N -2.029 117.623 119.600 0.087 0.000 2.595 29 M HA 0.002 4.482 4.480 0.000 0.000 0.248 29 M C 0.750 177.207 176.300 0.262 0.000 1.119 29 M CA 0.181 55.594 55.300 0.189 0.000 1.079 29 M CB -1.069 31.651 32.600 0.200 0.000 1.472 29 M HN 0.671 nan 8.290 nan 0.000 0.501 30 W N 1.519 122.698 121.300 -0.202 0.000 3.197 30 W HA 0.033 4.693 4.660 0.000 0.000 0.274 30 W C 1.705 177.916 176.519 -0.513 0.000 1.297 30 W CA -0.018 57.062 57.345 -0.440 0.000 1.662 30 W CB -0.860 28.133 29.460 -0.779 0.000 1.106 30 W HN 0.402 nan 8.180 nan 0.000 0.663 31 D N 0.200 120.604 120.400 0.007 0.000 2.104 31 D HA -0.212 4.428 4.640 0.000 0.000 0.194 31 D C 2.020 178.394 176.300 0.124 0.000 0.994 31 D CA 2.123 56.208 54.000 0.142 0.000 0.830 31 D CB -1.102 39.838 40.800 0.235 0.000 0.959 31 D HN 0.057 nan 8.370 nan 0.000 0.452 32 A N 1.040 123.897 122.820 0.061 0.000 1.897 32 A HA 0.222 4.542 4.320 0.000 0.000 0.215 32 A C 2.468 180.052 177.584 0.001 0.000 1.181 32 A CA 2.264 54.324 52.037 0.039 0.000 0.620 32 A CB -0.949 18.062 19.000 0.018 0.000 0.821 32 A HN 0.373 nan 8.150 nan 0.000 0.443 33 A N -1.163 121.627 122.820 -0.049 0.000 1.883 33 A HA -0.143 4.177 4.320 0.000 0.000 0.217 33 A C 2.140 179.693 177.584 -0.051 0.000 1.186 33 A CA 1.781 53.762 52.037 -0.093 0.000 0.624 33 A CB -0.925 17.956 19.000 -0.199 0.000 0.822 33 A HN 0.726 nan 8.150 nan 0.000 0.444 34 Y N 0.565 120.772 120.300 -0.155 0.000 2.070 34 Y HA -0.211 4.339 4.550 0.000 0.000 0.280 34 Y C 2.408 178.322 175.900 0.023 0.000 1.148 34 Y CA 2.157 60.223 58.100 -0.057 0.000 1.125 34 Y CB -0.591 37.857 38.460 -0.019 0.000 0.975 34 Y HN 0.051 nan 8.280 nan 0.000 0.492 35 V N 0.471 120.384 119.914 -0.001 0.000 2.626 35 V HA -0.266 3.854 4.120 0.000 0.000 0.252 35 V C 2.181 178.208 176.094 -0.111 0.000 1.067 35 V CA 1.805 64.057 62.300 -0.081 0.000 1.081 35 V CB -0.570 31.296 31.823 0.071 0.000 0.686 35 V HN 0.436 nan 8.190 nan 0.000 0.468 36 L N -0.009 121.166 121.223 -0.080 0.000 2.558 36 L HA 0.282 4.622 4.340 0.000 0.000 0.225 36 L C 1.719 178.531 176.870 -0.096 0.000 1.128 36 L CA 0.871 55.667 54.840 -0.073 0.000 0.868 36 L CB -0.318 41.710 42.059 -0.051 0.000 1.006 36 L HN 0.513 nan 8.230 nan 0.000 0.454 37 G N -0.281 108.435 108.800 -0.139 0.000 2.141 37 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 37 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 37 G C 0.789 175.634 174.900 -0.090 0.000 0.982 37 G CA 0.291 45.315 45.100 -0.126 0.000 0.662 37 G HN 0.415 nan 8.290 nan 0.000 0.527 38 A N -0.746 122.020 122.820 -0.091 0.000 2.238 38 A HA 0.668 4.988 4.320 0.000 0.000 0.210 38 A C 0.973 178.497 177.584 -0.099 0.000 1.179 38 A CA 0.434 52.418 52.037 -0.088 0.000 0.827 38 A CB 0.137 19.081 19.000 -0.094 0.000 0.856 38 A HN 0.594 nan 8.150 nan 0.000 0.488 39 L N 1.742 122.914 121.223 -0.086 0.000 2.410 39 L HA 0.185 4.525 4.340 0.000 0.000 0.273 39 L C 1.288 178.140 176.870 -0.030 0.000 1.152 39 L CA 0.024 54.818 54.840 -0.076 0.000 0.855 39 L CB 0.485 42.556 42.059 0.020 0.000 1.129 39 L HN 0.416 nan 8.230 nan 0.000 0.463 40 S N 2.643 118.318 115.700 -0.041 0.000 2.563 40 S HA 0.132 4.602 4.470 0.000 0.000 0.269 40 S C 1.443 176.068 174.600 0.041 0.000 1.364 40 S CA 0.007 58.204 58.200 -0.005 0.000 1.010 40 S CB 0.463 63.657 63.200 -0.011 0.000 0.877 40 S HN 0.747 nan 8.310 nan 0.000 0.549 41 A N 2.540 125.387 122.820 0.045 0.000 1.908 41 A HA 0.089 4.409 4.320 0.000 0.000 0.218 41 A C 2.477 180.119 177.584 0.096 0.000 1.181 41 A CA 2.057 54.135 52.037 0.069 0.000 0.627 41 A CB -1.735 17.296 19.000 0.051 0.000 0.818 41 A HN 1.438 nan 8.150 nan 0.000 0.445 42 A N -0.095 122.779 122.820 0.090 0.000 1.877 42 A HA -0.174 4.146 4.320 0.000 0.000 0.216 42 A C 1.789 179.483 177.584 0.183 0.000 1.186 42 A CA 1.896 54.004 52.037 0.118 0.000 0.620 42 A CB -0.613 18.447 19.000 0.100 0.000 0.822 42 A HN 0.448 nan 8.150 nan 0.000 0.443 43 D N -0.862 119.647 120.400 0.182 0.000 2.144 43 D HA -0.142 4.498 4.640 0.000 0.000 0.199 43 D C 2.060 178.604 176.300 0.406 0.000 0.984 43 D CA 1.216 55.399 54.000 0.305 0.000 0.834 43 D CB -0.319 40.494 40.800 0.022 0.000 0.955 43 D HN 0.517 nan 8.370 nan 0.000 0.465 44 R N 0.645 121.319 120.500 0.290 0.000 2.092 44 R HA -0.036 4.304 4.340 0.000 0.000 0.231 44 R C 2.152 178.636 176.300 0.307 0.000 1.119 44 R CA 0.943 57.264 56.100 0.368 0.000 0.970 44 R CB 0.152 30.626 30.300 0.291 0.000 0.864 44 R HN 0.102 nan 8.270 nan 0.000 0.440 45 R N 0.004 120.633 120.500 0.214 0.000 2.075 45 R HA -0.119 4.221 4.340 0.000 0.000 0.232 45 R C 2.285 178.654 176.300 0.115 0.000 1.126 45 R CA 1.556 57.741 56.100 0.141 0.000 0.963 45 R CB -0.271 30.095 30.300 0.110 0.000 0.858 45 R HN 0.372 nan 8.270 nan 0.000 0.435 46 E N 0.342 120.648 120.200 0.178 0.000 2.058 46 E HA -0.231 4.119 4.350 0.000 0.000 0.194 46 E C 1.640 178.209 176.600 -0.052 0.000 0.997 46 E CA 1.277 57.756 56.400 0.130 0.000 0.801 46 E CB -0.098 29.787 29.700 0.308 0.000 0.746 46 E HN 0.199 nan 8.360 nan 0.000 0.450 47 F N 1.713 121.603 119.950 -0.100 0.000 2.146 47 F HA -0.097 4.430 4.527 0.000 0.000 0.298 47 F C 1.968 177.584 175.800 -0.306 0.000 1.096 47 F CA 1.603 59.420 58.000 -0.305 0.000 1.275 47 F CB -0.069 38.941 39.000 0.017 0.000 1.008 47 F HN 0.038 nan 8.300 nan 0.000 0.480 48 E N 0.015 120.095 120.200 -0.201 0.000 2.077 48 E HA -0.193 4.157 4.350 0.000 0.000 0.193 48 E C 2.410 178.850 176.600 -0.267 0.000 0.989 48 E CA 0.985 57.218 56.400 -0.279 0.000 0.800 48 E CB -0.440 29.228 29.700 -0.053 0.000 0.746 48 E HN 0.454 nan 8.360 nan 0.000 0.452 49 A N 1.138 123.851 122.820 -0.177 0.000 1.873 49 A HA -0.299 4.021 4.320 0.000 0.000 0.218 49 A C 1.976 179.419 177.584 -0.235 0.000 1.193 49 A CA 2.245 54.188 52.037 -0.157 0.000 0.629 49 A CB -0.975 17.973 19.000 -0.088 0.000 0.826 49 A HN 0.386 nan 8.150 nan 0.000 0.447 50 H N -0.258 118.537 119.070 -0.458 0.000 2.353 50 H HA -0.025 4.531 4.556 0.000 0.000 0.300 50 H C 1.720 176.754 175.328 -0.490 0.000 1.090 50 H CA 1.908 57.634 56.048 -0.537 0.000 1.327 50 H CB -0.312 28.861 29.762 -0.981 0.000 1.383 50 H HN 0.368 nan 8.280 nan 0.000 0.508 51 L N -0.172 120.655 121.223 -0.659 0.000 2.127 51 L HA -0.174 4.166 4.340 0.000 0.000 0.211 51 L C 2.787 179.411 176.870 -0.411 0.000 1.089 51 L CA 0.931 55.406 54.840 -0.608 0.000 0.757 51 L CB -0.607 41.068 42.059 -0.641 0.000 0.899 51 L HN 0.466 nan 8.230 nan 0.000 0.434 52 A N -0.161 122.460 122.820 -0.332 0.000 1.972 52 A HA -0.087 4.233 4.320 0.000 0.000 0.219 52 A C 2.136 179.591 177.584 -0.216 0.000 1.169 52 A CA 1.728 53.632 52.037 -0.223 0.000 0.635 52 A CB -0.704 18.197 19.000 -0.165 0.000 0.810 52 A HN 0.451 nan 8.150 nan 0.000 0.446 53 G N -2.626 106.007 108.800 -0.279 0.000 3.324 53 G HA2 0.308 4.268 3.960 0.000 0.000 0.251 53 G HA3 0.308 4.268 3.960 0.000 0.000 0.251 53 G C 0.013 174.740 174.900 -0.288 0.000 1.072 53 G CA 0.612 45.569 45.100 -0.238 0.000 0.787 53 G HN 0.493 nan 8.290 nan 0.000 0.537 54 C N 1.923 120.985 119.300 -0.397 0.000 2.362 54 C HA 0.576 5.036 4.460 0.000 0.000 0.309 54 C C -1.311 173.551 174.990 -0.213 0.000 1.110 54 C CA -2.064 56.741 59.018 -0.356 0.000 1.485 54 C CB 1.278 28.638 27.740 -0.634 0.000 1.949 54 C HN 0.169 nan 8.230 nan 0.000 0.419 55 P HA -0.136 nan 4.420 nan 0.000 0.219 55 P C 1.337 178.612 177.300 -0.041 0.000 1.146 55 P CA 1.289 64.338 63.100 -0.084 0.000 0.808 55 P CB 0.162 31.824 31.700 -0.064 0.000 0.779 56 E N -0.777 119.416 120.200 -0.012 0.000 2.046 56 E HA -0.130 4.220 4.350 0.000 0.000 0.190 56 E C 1.678 178.333 176.600 0.092 0.000 0.982 56 E CA 1.015 57.448 56.400 0.055 0.000 0.800 56 E CB -0.306 29.452 29.700 0.097 0.000 0.756 56 E HN 0.124 nan 8.360 nan 0.000 0.449 57 C N 0.758 120.125 119.300 0.112 0.000 2.413 57 C HA -0.079 4.381 4.460 0.000 0.000 0.276 57 C C 2.697 177.695 174.990 0.013 0.000 1.248 57 C CA 0.614 59.689 59.018 0.094 0.000 1.742 57 C CB -1.076 26.718 27.740 0.090 0.000 2.017 57 C HN 0.440 nan 8.230 nan 0.000 0.481 58 R N 0.376 120.836 120.500 -0.066 0.000 2.091 58 R HA -0.111 4.229 4.340 0.000 0.000 0.238 58 R C 2.460 178.764 176.300 0.006 0.000 1.136 58 R CA 1.748 57.812 56.100 -0.059 0.000 0.959 58 R CB -0.785 29.464 30.300 -0.084 0.000 0.856 58 R HN 0.652 nan 8.270 nan 0.000 0.437 59 G N 0.425 109.235 108.800 0.016 0.000 2.432 59 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 59 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 59 G C 1.509 176.444 174.900 0.059 0.000 1.135 59 G CA 0.747 45.867 45.100 0.033 0.000 0.767 59 G HN 0.415 nan 8.290 nan 0.000 0.550 60 A N 0.617 123.486 122.820 0.082 0.000 1.898 60 A HA 0.064 4.384 4.320 0.000 0.000 0.216 60 A C 2.718 180.379 177.584 0.129 0.000 1.181 60 A CA 2.447 54.549 52.037 0.109 0.000 0.620 60 A CB -0.808 18.276 19.000 0.141 0.000 0.819 60 A HN 0.884 nan 8.150 nan 0.000 0.442 61 V N -2.586 117.419 119.914 0.151 0.000 2.379 61 V HA -0.161 3.959 4.120 0.000 0.000 0.245 61 V C 2.144 178.319 176.094 0.136 0.000 1.044 61 V CA 2.677 65.093 62.300 0.193 0.000 1.036 61 V CB -1.929 30.053 31.823 0.264 0.000 0.664 61 V HN 0.411 nan 8.190 nan 0.000 0.453 62 T N 0.654 115.264 114.554 0.095 0.000 2.653 62 T HA -0.284 4.066 4.350 0.000 0.000 0.268 62 T C 1.806 176.544 174.700 0.063 0.000 1.035 62 T CA 2.552 64.693 62.100 0.068 0.000 1.154 62 T CB -0.468 68.427 68.868 0.045 0.000 0.862 62 T HN 0.716 nan 8.240 nan 0.000 0.441 63 E N 0.316 120.555 120.200 0.065 0.000 2.110 63 E HA -0.009 4.341 4.350 0.000 0.000 0.193 63 E C 1.931 178.566 176.600 0.058 0.000 0.988 63 E CA 0.759 57.193 56.400 0.056 0.000 0.804 63 E CB -0.136 29.598 29.700 0.056 0.000 0.745 63 E HN 0.440 nan 8.360 nan 0.000 0.458 64 L N 0.608 121.876 121.223 0.075 0.000 2.567 64 L HA 0.025 4.365 4.340 0.000 0.000 0.225 64 L C 2.406 179.315 176.870 0.065 0.000 1.119 64 L CA -0.081 54.802 54.840 0.071 0.000 0.871 64 L CB -0.231 41.882 42.059 0.090 0.000 1.036 64 L HN 0.404 nan 8.230 nan 0.000 0.459 65 C N -1.551 117.790 119.300 0.068 0.000 2.437 65 C HA 0.055 4.515 4.460 0.000 0.000 0.283 65 C C 2.449 177.462 174.990 0.038 0.000 1.424 65 C CA 0.274 59.328 59.018 0.061 0.000 1.782 65 C CB -1.647 26.133 27.740 0.067 0.000 1.833 65 C HN 0.504 nan 8.230 nan 0.000 0.532 66 G N 0.617 109.436 108.800 0.032 0.000 2.712 66 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 66 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 66 G C 1.531 176.441 174.900 0.017 0.000 1.142 66 G CA 0.896 46.009 45.100 0.022 0.000 0.789 66 G HN 0.467 nan 8.290 nan 0.000 0.535 67 V N 1.738 121.664 119.914 0.020 0.000 2.295 67 V HA -0.103 4.017 4.120 0.000 0.000 0.246 67 V C 0.408 176.505 176.094 0.005 0.000 1.049 67 V CA 2.052 64.360 62.300 0.014 0.000 1.024 67 V CB -0.867 30.967 31.823 0.018 0.000 0.648 67 V HN 0.248 nan 8.190 nan 0.000 0.447 68 P HA -0.150 nan 4.420 nan 0.000 0.215 68 P C 1.741 179.038 177.300 -0.005 0.000 1.153 68 P CA 1.989 65.084 63.100 -0.008 0.000 0.853 68 P CB -0.167 31.524 31.700 -0.016 0.000 0.788 69 A N -0.430 122.390 122.820 -0.001 0.000 1.883 69 A HA -0.206 4.114 4.320 0.000 0.000 0.217 69 A C 2.224 179.809 177.584 0.000 0.000 1.186 69 A CA 1.680 53.717 52.037 -0.000 0.000 0.624 69 A CB -1.721 17.281 19.000 0.003 0.000 0.822 69 A HN 0.105 nan 8.150 nan 0.000 0.444 70 L N -1.159 120.066 121.223 0.002 0.000 2.012 70 L HA -0.190 4.150 4.340 0.000 0.000 0.210 70 L C 2.435 179.304 176.870 -0.000 0.000 1.073 70 L CA 0.783 55.625 54.840 0.002 0.000 0.748 70 L CB -0.611 41.451 42.059 0.005 0.000 0.891 70 L HN 0.274 nan 8.230 nan 0.000 0.431 71 L N 0.113 121.335 121.223 -0.002 0.000 2.131 71 L HA -0.165 4.175 4.340 0.000 0.000 0.210 71 L C 2.808 179.674 176.870 -0.006 0.000 1.092 71 L CA 2.000 56.837 54.840 -0.005 0.000 0.759 71 L CB -1.174 40.881 42.059 -0.007 0.000 0.903 71 L HN 0.395 nan 8.230 nan 0.000 0.435 72 S N -1.846 113.850 115.700 -0.006 0.000 2.603 72 S HA -0.142 4.328 4.470 0.000 0.000 0.229 72 S C 1.557 176.154 174.600 -0.005 0.000 0.972 72 S CA 0.425 58.621 58.200 -0.007 0.000 0.935 72 S CB -0.335 62.860 63.200 -0.008 0.000 0.769 72 S HN 0.574 nan 8.310 nan 0.000 0.536 73 Q N 0.179 119.977 119.800 -0.004 0.000 2.425 73 Q HA 0.335 4.675 4.340 0.000 0.000 0.204 73 Q C 0.089 176.087 176.000 -0.003 0.000 0.933 73 Q CA 0.293 56.094 55.803 -0.003 0.000 0.939 73 Q CB 0.080 28.817 28.738 -0.001 0.000 1.044 73 Q HN 0.602 nan 8.270 nan 0.000 0.513 74 L N 0.494 121.715 121.223 -0.004 0.000 2.304 74 L HA 0.414 4.754 4.340 0.000 0.000 0.268 74 L C -0.463 176.404 176.870 -0.006 0.000 1.010 74 L CA -1.221 53.617 54.840 -0.005 0.000 0.813 74 L CB 1.298 43.354 42.059 -0.004 0.000 1.315 74 L HN 0.020 nan 8.230 nan 0.000 0.445 75 D N -1.708 118.689 120.400 -0.006 0.000 2.392 75 D HA 0.282 4.922 4.640 0.000 0.000 0.246 75 D C 0.708 177.003 176.300 -0.007 0.000 1.013 75 D CA -0.983 53.013 54.000 -0.007 0.000 0.993 75 D CB 1.026 41.822 40.800 -0.006 0.000 1.219 75 D HN 0.535 nan 8.370 nan 0.000 0.538 76 R N 0.394 120.889 120.500 -0.008 0.000 2.152 76 R HA -0.154 4.186 4.340 0.000 0.000 0.232 76 R C 0.101 176.396 176.300 -0.008 0.000 1.117 76 R CA 1.195 57.289 56.100 -0.009 0.000 0.981 76 R CB -0.513 29.781 30.300 -0.011 0.000 0.870 76 R HN 0.360 nan 8.270 nan 0.000 0.451 77 D N 1.523 121.918 120.400 -0.007 0.000 2.084 77 D HA -0.154 4.486 4.640 0.000 0.000 0.194 77 D C 1.692 177.989 176.300 -0.006 0.000 0.990 77 D CA 1.497 55.494 54.000 -0.006 0.000 0.826 77 D CB -0.325 40.472 40.800 -0.005 0.000 0.971 77 D HN 0.436 nan 8.370 nan 0.000 0.453 78 E N 0.018 120.215 120.200 -0.005 0.000 2.118 78 E HA -0.130 4.220 4.350 0.000 0.000 0.195 78 E C 2.142 178.739 176.600 -0.005 0.000 0.992 78 E CA 0.764 57.161 56.400 -0.005 0.000 0.804 78 E CB 0.128 29.825 29.700 -0.004 0.000 0.741 78 E HN 0.082 nan 8.360 nan 0.000 0.458 79 V N 0.515 120.426 119.914 -0.006 0.000 2.488 79 V HA -0.131 3.989 4.120 0.000 0.000 0.246 79 V C 2.165 178.255 176.094 -0.007 0.000 1.046 79 V CA 1.399 63.695 62.300 -0.006 0.000 1.053 79 V CB -0.459 31.359 31.823 -0.008 0.000 0.679 79 V HN 0.312 nan 8.190 nan 0.000 0.458 80 A N 0.491 123.307 122.820 -0.007 0.000 1.902 80 A HA -0.132 4.188 4.320 0.000 0.000 0.217 80 A C 2.447 180.028 177.584 -0.006 0.000 1.181 80 A CA 2.072 54.105 52.037 -0.007 0.000 0.623 80 A CB -0.769 18.227 19.000 -0.007 0.000 0.818 80 A HN 0.552 nan 8.150 nan 0.000 0.443 81 A N 0.013 122.830 122.820 -0.005 0.000 1.908 81 A HA -0.142 4.178 4.320 0.000 0.000 0.218 81 A C 2.116 179.697 177.584 -0.004 0.000 1.181 81 A CA 1.638 53.672 52.037 -0.004 0.000 0.627 81 A CB -0.649 18.348 19.000 -0.004 0.000 0.818 81 A HN 0.514 nan 8.150 nan 0.000 0.445 82 I N -0.210 120.357 120.570 -0.004 0.000 2.208 82 I HA -0.242 3.928 4.170 0.000 0.000 0.245 82 I C 2.627 178.741 176.117 -0.004 0.000 1.097 82 I CA 1.580 62.878 61.300 -0.004 0.000 1.363 82 I CB -0.214 37.784 38.000 -0.004 0.000 1.051 82 I HN 0.239 nan 8.210 nan 0.000 0.413 83 S N -0.009 115.688 115.700 -0.005 0.000 2.387 83 S HA -0.127 4.343 4.470 0.000 0.000 0.226 83 S C 1.855 176.452 174.600 -0.005 0.000 1.026 83 S CA 0.821 59.017 58.200 -0.005 0.000 0.972 83 S CB -0.203 62.993 63.200 -0.007 0.000 0.814 83 S HN 0.394 nan 8.310 nan 0.000 0.477 84 E N 1.693 121.890 120.200 -0.005 0.000 2.070 84 E HA -0.117 4.233 4.350 0.000 0.000 0.197 84 E C 1.368 177.966 176.600 -0.004 0.000 1.004 84 E CA 1.265 57.663 56.400 -0.004 0.000 0.805 84 E CB -0.222 29.475 29.700 -0.004 0.000 0.744 84 E HN 0.613 nan 8.360 nan 0.000 0.451 85 S N 0.000 115.698 115.700 -0.003 0.000 0.000 85 S HA 0.000 4.470 4.470 0.000 0.000 0.000 85 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 85 S CB 0.000 63.199 63.200 -0.002 0.000 0.000 85 S HN 0.000 nan 8.310 nan 0.000 0.000