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_N 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 0.000 176.382 176.300 0.137 0.000 2.045 24 D CA 0.000 54.032 54.000 0.053 0.000 0.868 24 D CB 0.000 40.825 40.800 0.042 0.000 0.688 25 H N 1.869 120.960 119.070 0.035 0.000 2.680 25 H HA 0.113 4.668 4.556 -0.000 0.000 0.224 25 H C 1.377 176.689 175.328 -0.026 0.000 1.866 25 H CA 0.051 56.116 56.048 0.028 0.000 1.302 25 H CB -0.128 29.665 29.762 0.052 0.000 1.709 25 H HN 0.311 nan 8.280 nan 0.000 0.537 26 H N 0.143 119.048 119.070 -0.276 0.000 2.457 26 H HA -0.149 4.407 4.556 -0.000 0.000 0.294 26 H C 0.853 175.869 175.328 -0.520 0.000 1.064 26 H CA 0.959 56.805 56.048 -0.337 0.000 1.330 26 H CB -0.263 29.326 29.762 -0.288 0.000 1.395 26 H HN 0.495 nan 8.280 nan 0.000 0.541 27 Y N 1.034 120.673 120.300 -1.103 0.000 2.483 27 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 27 Y C 2.739 178.259 175.900 -0.633 0.000 1.143 27 Y CA 0.157 57.458 58.100 -1.332 0.000 1.289 27 Y CB -0.080 37.565 38.460 -1.359 0.000 0.983 27 Y HN 0.490 nan 8.280 nan 0.000 0.556 28 A N -0.018 122.500 122.820 -0.502 0.000 2.076 28 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 28 A C 2.021 179.589 177.584 -0.027 0.000 1.160 28 A CA 1.329 53.207 52.037 -0.265 0.000 0.653 28 A CB -0.392 18.427 19.000 -0.301 0.000 0.801 28 A HN 0.318 nan 8.150 nan 0.000 0.455 29 M N -1.983 117.645 119.600 0.047 0.000 2.556 29 M HA 0.018 4.498 4.480 -0.000 0.000 0.245 29 M C 0.798 177.244 176.300 0.244 0.000 1.128 29 M CA 0.199 55.597 55.300 0.163 0.000 1.069 29 M CB -0.955 31.750 32.600 0.175 0.000 1.469 29 M HN 0.680 nan 8.290 nan 0.000 0.494 30 W N 1.573 122.706 121.300 -0.278 0.000 3.003 30 W HA 0.014 4.674 4.660 -0.000 0.000 0.257 30 W C 1.761 177.966 176.519 -0.523 0.000 1.308 30 W CA 0.034 57.077 57.345 -0.505 0.000 1.529 30 W CB -1.066 27.851 29.460 -0.906 0.000 1.115 30 W HN 0.397 nan 8.180 nan 0.000 0.659 31 D N 0.592 120.973 120.400 -0.032 0.000 2.126 31 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 31 D C 2.023 178.420 176.300 0.161 0.000 1.001 31 D CA 2.377 56.471 54.000 0.158 0.000 0.841 31 D CB -1.165 39.773 40.800 0.229 0.000 0.949 31 D HN 0.078 nan 8.370 nan 0.000 0.446 32 A N 1.344 124.214 122.820 0.084 0.000 1.858 32 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 32 A C 2.553 180.152 177.584 0.026 0.000 1.190 32 A CA 2.899 54.969 52.037 0.056 0.000 0.617 32 A CB -1.177 17.838 19.000 0.025 0.000 0.827 32 A HN 0.424 nan 8.150 nan 0.000 0.443 33 A N -1.347 121.460 122.820 -0.021 0.000 1.883 33 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 33 A C 2.158 179.734 177.584 -0.013 0.000 1.186 33 A CA 1.892 53.892 52.037 -0.062 0.000 0.624 33 A CB -0.988 17.914 19.000 -0.162 0.000 0.822 33 A HN 0.779 nan 8.150 nan 0.000 0.444 34 Y N 0.503 120.748 120.300 -0.091 0.000 2.053 34 Y HA -0.220 4.330 4.550 -0.000 0.000 0.277 34 Y C 2.393 178.329 175.900 0.061 0.000 1.159 34 Y CA 2.230 60.340 58.100 0.016 0.000 1.125 34 Y CB -0.595 37.931 38.460 0.110 0.000 0.969 34 Y HN 0.050 nan 8.280 nan 0.000 0.492 35 V N 0.464 120.422 119.914 0.074 0.000 2.759 35 V HA -0.258 3.862 4.120 -0.000 0.000 0.256 35 V C 2.222 178.269 176.094 -0.078 0.000 1.080 35 V CA 1.692 63.977 62.300 -0.025 0.000 1.101 35 V CB -0.506 31.391 31.823 0.123 0.000 0.698 35 V HN 0.465 nan 8.190 nan 0.000 0.477 36 L N -0.322 120.867 121.223 -0.057 0.000 2.446 36 L HA 0.271 4.611 4.340 -0.000 0.000 0.219 36 L C 1.702 178.524 176.870 -0.080 0.000 1.116 36 L CA 0.991 55.797 54.840 -0.056 0.000 0.844 36 L CB -0.113 41.924 42.059 -0.037 0.000 0.970 36 L HN 0.527 nan 8.230 nan 0.000 0.457 37 G N -0.529 108.202 108.800 -0.115 0.000 2.134 37 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.209 37 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.209 37 G C 0.701 175.553 174.900 -0.080 0.000 0.993 37 G CA 0.204 45.237 45.100 -0.111 0.000 0.669 37 G HN 0.374 nan 8.290 nan 0.000 0.519 38 A N -0.685 122.088 122.820 -0.078 0.000 2.238 38 A HA 0.687 5.007 4.320 -0.000 0.000 0.210 38 A C 0.953 178.485 177.584 -0.087 0.000 1.179 38 A CA 0.452 52.442 52.037 -0.078 0.000 0.827 38 A CB 0.159 19.106 19.000 -0.087 0.000 0.856 38 A HN 0.540 nan 8.150 nan 0.000 0.488 39 L N 1.456 122.638 121.223 -0.068 0.000 2.397 39 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 39 L C 1.214 178.072 176.870 -0.021 0.000 1.148 39 L CA -0.051 54.755 54.840 -0.057 0.000 0.825 39 L CB 0.859 42.947 42.059 0.047 0.000 1.117 39 L HN 0.397 nan 8.230 nan 0.000 0.456 40 S N 1.938 117.622 115.700 -0.027 0.000 2.596 40 S HA 0.303 4.773 4.470 -0.000 0.000 0.260 40 S C 1.351 175.981 174.600 0.050 0.000 1.336 40 S CA -0.077 58.125 58.200 0.004 0.000 0.993 40 S CB 0.559 63.758 63.200 -0.001 0.000 0.923 40 S HN 0.720 nan 8.310 nan 0.000 0.567 41 A N 1.750 124.600 122.820 0.049 0.000 1.883 41 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 41 A C 2.449 180.091 177.584 0.097 0.000 1.186 41 A CA 2.078 54.157 52.037 0.070 0.000 0.624 41 A CB -1.780 17.250 19.000 0.051 0.000 0.822 41 A HN 1.375 nan 8.150 nan 0.000 0.444 42 A N -0.134 122.739 122.820 0.089 0.000 1.883 42 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 42 A C 1.807 179.497 177.584 0.176 0.000 1.186 42 A CA 2.047 54.153 52.037 0.114 0.000 0.624 42 A CB -0.661 18.398 19.000 0.097 0.000 0.822 42 A HN 0.457 nan 8.150 nan 0.000 0.444 43 D N -1.086 119.421 120.400 0.178 0.000 2.144 43 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 43 D C 2.071 178.613 176.300 0.404 0.000 0.978 43 D CA 1.185 55.364 54.000 0.299 0.000 0.833 43 D CB -0.305 40.536 40.800 0.067 0.000 0.961 43 D HN 0.514 nan 8.370 nan 0.000 0.470 44 R N 0.669 121.349 120.500 0.300 0.000 2.081 44 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 44 R C 2.146 178.642 176.300 0.326 0.000 1.131 44 R CA 1.133 57.464 56.100 0.384 0.000 0.960 44 R CB 0.137 30.612 30.300 0.292 0.000 0.856 44 R HN 0.096 nan 8.270 nan 0.000 0.436 45 R N 0.107 120.741 120.500 0.223 0.000 2.075 45 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 45 R C 2.272 178.642 176.300 0.118 0.000 1.126 45 R CA 1.682 57.869 56.100 0.146 0.000 0.963 45 R CB -0.246 30.121 30.300 0.112 0.000 0.858 45 R HN 0.388 nan 8.270 nan 0.000 0.435 46 E N 0.034 120.340 120.200 0.177 0.000 2.058 46 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 46 E C 1.709 178.285 176.600 -0.041 0.000 0.997 46 E CA 1.278 57.750 56.400 0.120 0.000 0.801 46 E CB -0.145 29.729 29.700 0.290 0.000 0.746 46 E HN 0.177 nan 8.360 nan 0.000 0.450 47 F N 1.951 121.857 119.950 -0.072 0.000 2.146 47 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 47 F C 2.000 177.633 175.800 -0.278 0.000 1.096 47 F CA 1.435 59.277 58.000 -0.263 0.000 1.275 47 F CB -0.113 38.898 39.000 0.019 0.000 1.008 47 F HN -0.059 nan 8.300 nan 0.000 0.480 48 E N 0.025 120.122 120.200 -0.171 0.000 2.085 48 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 48 E C 2.373 178.817 176.600 -0.261 0.000 0.994 48 E CA 1.132 57.378 56.400 -0.257 0.000 0.801 48 E CB -0.452 29.227 29.700 -0.035 0.000 0.743 48 E HN 0.455 nan 8.360 nan 0.000 0.453 49 A N 0.964 123.676 122.820 -0.178 0.000 1.883 49 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 49 A C 1.962 179.390 177.584 -0.260 0.000 1.186 49 A CA 2.152 54.087 52.037 -0.171 0.000 0.624 49 A CB -0.863 18.076 19.000 -0.102 0.000 0.822 49 A HN 0.401 nan 8.150 nan 0.000 0.444 50 H N -0.619 118.152 119.070 -0.499 0.000 2.423 50 H HA 0.090 4.646 4.556 -0.000 0.000 0.297 50 H C 1.700 176.718 175.328 -0.517 0.000 1.075 50 H CA 1.496 57.199 56.048 -0.575 0.000 1.342 50 H CB -0.211 28.938 29.762 -1.020 0.000 1.395 50 H HN 0.370 nan 8.280 nan 0.000 0.530 51 L N -0.134 120.686 121.223 -0.672 0.000 2.083 51 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 51 L C 2.800 179.416 176.870 -0.423 0.000 1.083 51 L CA 0.935 55.399 54.840 -0.627 0.000 0.752 51 L CB -0.606 41.051 42.059 -0.669 0.000 0.899 51 L HN 0.472 nan 8.230 nan 0.000 0.433 52 A N -0.194 122.424 122.820 -0.337 0.000 1.978 52 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 52 A C 2.068 179.516 177.584 -0.227 0.000 1.170 52 A CA 1.892 53.792 52.037 -0.229 0.000 0.636 52 A CB -0.801 18.096 19.000 -0.171 0.000 0.810 52 A HN 0.472 nan 8.150 nan 0.000 0.448 53 G N -2.731 105.891 108.800 -0.297 0.000 3.453 53 G HA2 0.338 4.298 3.960 -0.000 0.000 0.263 53 G HA3 0.338 4.298 3.960 -0.000 0.000 0.263 53 G C -0.113 174.590 174.900 -0.329 0.000 1.060 53 G CA 0.598 45.540 45.100 -0.263 0.000 0.793 53 G HN 0.516 nan 8.290 nan 0.000 0.532 54 C N 1.218 120.252 119.300 -0.444 0.000 2.344 54 C HA 0.624 5.084 4.460 -0.000 0.000 0.326 54 C C -1.706 173.149 174.990 -0.226 0.000 1.201 54 C CA -1.781 57.003 59.018 -0.390 0.000 1.410 54 C CB 1.721 29.052 27.740 -0.682 0.000 2.070 54 C HN 0.147 nan 8.230 nan 0.000 0.445 55 P HA -0.006 nan 4.420 nan 0.000 0.222 55 P C 1.103 178.385 177.300 -0.030 0.000 1.153 55 P CA 1.171 64.222 63.100 -0.082 0.000 0.798 55 P CB 0.385 32.046 31.700 -0.063 0.000 0.796 56 E N -0.594 119.611 120.200 0.008 0.000 2.038 56 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 56 E C 2.071 178.734 176.600 0.106 0.000 1.000 56 E CA 1.286 57.736 56.400 0.082 0.000 0.803 56 E CB -1.546 28.249 29.700 0.158 0.000 0.750 56 E HN 0.181 nan 8.360 nan 0.000 0.448 57 C N 0.300 119.680 119.300 0.133 0.000 2.419 57 C HA -0.015 4.445 4.460 -0.000 0.000 0.281 57 C C 2.550 177.550 174.990 0.016 0.000 1.336 57 C CA 0.400 59.492 59.018 0.123 0.000 1.770 57 C CB -0.757 27.080 27.740 0.162 0.000 1.929 57 C HN 0.346 nan 8.230 nan 0.000 0.509 58 R N 0.649 121.114 120.500 -0.058 0.000 2.090 58 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 58 R C 2.348 178.646 176.300 -0.004 0.000 1.110 58 R CA 1.539 57.596 56.100 -0.071 0.000 0.973 58 R CB -0.514 29.723 30.300 -0.105 0.000 0.869 58 R HN 0.588 nan 8.270 nan 0.000 0.440 59 G N -0.151 108.657 108.800 0.014 0.000 2.408 59 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 59 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 59 G C 1.446 176.381 174.900 0.057 0.000 1.150 59 G CA 0.672 45.791 45.100 0.032 0.000 0.776 59 G HN 0.431 nan 8.290 nan 0.000 0.542 60 A N 0.459 123.327 122.820 0.079 0.000 1.851 60 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 60 A C 2.581 180.237 177.584 0.119 0.000 1.195 60 A CA 1.944 54.043 52.037 0.104 0.000 0.622 60 A CB -0.925 18.155 19.000 0.134 0.000 0.831 60 A HN 0.264 nan 8.150 nan 0.000 0.444 61 V N 0.126 120.126 119.914 0.143 0.000 2.380 61 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 61 V C 2.732 178.902 176.094 0.127 0.000 1.063 61 V CA 2.509 64.914 62.300 0.176 0.000 1.055 61 V CB -1.245 30.692 31.823 0.190 0.000 0.657 61 V HN 0.672 nan 8.190 nan 0.000 0.455 62 T N -0.724 113.881 114.554 0.085 0.000 2.777 62 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 62 T C 1.789 176.526 174.700 0.060 0.000 1.040 62 T CA 1.516 63.654 62.100 0.064 0.000 1.141 62 T CB -0.222 68.671 68.868 0.042 0.000 0.868 62 T HN 0.578 nan 8.240 nan 0.000 0.444 63 E N 0.810 121.047 120.200 0.061 0.000 2.118 63 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 63 E C 1.904 178.538 176.600 0.057 0.000 0.992 63 E CA 0.947 57.379 56.400 0.054 0.000 0.804 63 E CB -0.231 29.502 29.700 0.054 0.000 0.741 63 E HN 0.453 nan 8.360 nan 0.000 0.458 64 L N 0.485 121.752 121.223 0.073 0.000 2.509 64 L HA 0.036 4.376 4.340 -0.000 0.000 0.222 64 L C 2.459 179.369 176.870 0.067 0.000 1.123 64 L CA 0.087 54.969 54.840 0.070 0.000 0.856 64 L CB -0.433 41.679 42.059 0.088 0.000 0.985 64 L HN 0.378 nan 8.230 nan 0.000 0.456 65 C N -0.782 118.562 119.300 0.073 0.000 2.460 65 C HA 0.065 4.525 4.460 -0.000 0.000 0.291 65 C C 2.046 177.062 174.990 0.044 0.000 1.493 65 C CA 0.238 59.297 59.018 0.068 0.000 1.748 65 C CB -1.883 25.900 27.740 0.072 0.000 1.656 65 C HN 0.515 nan 8.230 nan 0.000 0.576 66 G N -0.142 108.680 108.800 0.037 0.000 3.159 66 G HA2 0.301 4.261 3.960 -0.000 0.000 0.232 66 G HA3 0.301 4.261 3.960 -0.000 0.000 0.232 66 G C 1.229 176.141 174.900 0.021 0.000 1.116 66 G CA 0.700 45.815 45.100 0.026 0.000 0.767 66 G HN 0.437 nan 8.290 nan 0.000 0.547 67 V N 1.389 121.318 119.914 0.024 0.000 2.446 67 V HA -0.003 4.117 4.120 -0.000 0.000 0.244 67 V C 0.092 176.192 176.094 0.010 0.000 1.039 67 V CA 1.415 63.726 62.300 0.018 0.000 1.045 67 V CB -0.256 31.580 31.823 0.022 0.000 0.681 67 V HN 0.147 nan 8.190 nan 0.000 0.459 68 P HA -0.175 nan 4.420 nan 0.000 0.216 68 P C 1.688 178.988 177.300 -0.001 0.000 1.150 68 P CA 2.049 65.148 63.100 -0.001 0.000 0.837 68 P CB -0.130 31.565 31.700 -0.007 0.000 0.786 69 A N -0.730 122.092 122.820 0.004 0.000 1.908 69 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 69 A C 2.222 179.808 177.584 0.003 0.000 1.181 69 A CA 1.579 53.618 52.037 0.003 0.000 0.627 69 A CB -1.644 17.360 19.000 0.007 0.000 0.818 69 A HN 0.131 nan 8.150 nan 0.000 0.445 70 L N -1.241 119.985 121.223 0.005 0.000 2.044 70 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 70 L C 2.397 179.268 176.870 0.002 0.000 1.075 70 L CA 0.482 55.325 54.840 0.004 0.000 0.747 70 L CB -0.501 41.562 42.059 0.007 0.000 0.903 70 L HN 0.258 nan 8.230 nan 0.000 0.435 71 L N 0.181 121.404 121.223 0.001 0.000 2.081 71 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 71 L C 2.837 179.705 176.870 -0.004 0.000 1.080 71 L CA 2.186 57.025 54.840 -0.002 0.000 0.754 71 L CB -1.163 40.894 42.059 -0.004 0.000 0.893 71 L HN 0.415 nan 8.230 nan 0.000 0.433 72 S N -1.867 113.831 115.700 -0.004 0.000 2.555 72 S HA -0.152 4.317 4.470 -0.000 0.000 0.230 72 S C 1.613 176.211 174.600 -0.004 0.000 0.978 72 S CA 0.399 58.596 58.200 -0.005 0.000 0.934 72 S CB -0.405 62.791 63.200 -0.006 0.000 0.766 72 S HN 0.567 nan 8.310 nan 0.000 0.533 73 Q N 0.185 119.984 119.800 -0.002 0.000 2.488 73 Q HA 0.247 4.587 4.340 -0.000 0.000 0.211 73 Q C -0.068 175.931 176.000 -0.002 0.000 0.967 73 Q CA 0.483 56.285 55.803 -0.002 0.000 0.926 73 Q CB -0.091 28.647 28.738 -0.000 0.000 0.992 73 Q HN 0.605 nan 8.270 nan 0.000 0.506 74 L N 0.525 121.746 121.223 -0.003 0.000 2.333 74 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 74 L C -0.435 176.433 176.870 -0.005 0.000 1.010 74 L CA -1.076 53.762 54.840 -0.003 0.000 0.818 74 L CB 1.669 43.726 42.059 -0.003 0.000 1.306 74 L HN -0.100 nan 8.230 nan 0.000 0.430 75 D N 0.703 121.100 120.400 -0.005 0.000 2.313 75 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 75 D C 0.816 177.112 176.300 -0.006 0.000 1.094 75 D CA -0.381 53.616 54.000 -0.005 0.000 0.925 75 D CB 1.597 42.394 40.800 -0.005 0.000 1.188 75 D HN 0.445 nan 8.370 nan 0.000 0.430 76 R N 0.953 121.449 120.500 -0.007 0.000 2.185 76 R HA -0.227 4.113 4.340 -0.000 0.000 0.247 76 R C 0.945 177.241 176.300 -0.007 0.000 1.159 76 R CA 1.565 57.660 56.100 -0.008 0.000 0.988 76 R CB 0.159 30.453 30.300 -0.009 0.000 0.871 76 R HN 0.384 nan 8.270 nan 0.000 0.458 77 D N -0.019 120.377 120.400 -0.006 0.000 2.216 77 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 77 D C 1.308 177.605 176.300 -0.005 0.000 0.960 77 D CA 0.944 54.941 54.000 -0.006 0.000 0.861 77 D CB 0.108 40.905 40.800 -0.005 0.000 0.985 77 D HN 0.359 nan 8.370 nan 0.000 0.493 78 E N -0.014 120.184 120.200 -0.005 0.000 2.153 78 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 78 E C 2.229 178.826 176.600 -0.004 0.000 0.988 78 E CA 0.758 57.156 56.400 -0.004 0.000 0.811 78 E CB 0.208 29.905 29.700 -0.004 0.000 0.746 78 E HN 0.166 nan 8.360 nan 0.000 0.466 79 V N 1.390 121.301 119.914 -0.005 0.000 2.453 79 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 79 V C 2.337 178.428 176.094 -0.006 0.000 1.048 79 V CA 1.574 63.870 62.300 -0.006 0.000 1.049 79 V CB -0.527 31.292 31.823 -0.007 0.000 0.672 79 V HN 0.302 nan 8.190 nan 0.000 0.457 80 A N 0.290 123.106 122.820 -0.006 0.000 1.902 80 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 80 A C 2.454 180.035 177.584 -0.005 0.000 1.181 80 A CA 2.012 54.045 52.037 -0.006 0.000 0.623 80 A CB -0.781 18.215 19.000 -0.007 0.000 0.818 80 A HN 0.562 nan 8.150 nan 0.000 0.443 81 A N -0.014 122.803 122.820 -0.005 0.000 1.948 81 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 81 A C 2.112 179.694 177.584 -0.004 0.000 1.177 81 A CA 1.714 53.748 52.037 -0.004 0.000 0.636 81 A CB -0.629 18.369 19.000 -0.003 0.000 0.815 81 A HN 0.539 nan 8.150 nan 0.000 0.449 82 I N -1.043 119.525 120.570 -0.004 0.000 2.202 82 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 82 I C 2.453 178.568 176.117 -0.004 0.000 1.091 82 I CA 1.348 62.645 61.300 -0.004 0.000 1.368 82 I CB -0.326 37.672 38.000 -0.004 0.000 1.058 82 I HN 0.181 nan 8.210 nan 0.000 0.410 83 S N -0.103 115.594 115.700 -0.005 0.000 2.537 83 S HA -0.112 4.358 4.470 -0.000 0.000 0.240 83 S C 0.792 175.389 174.600 -0.005 0.000 0.981 83 S CA 0.689 58.886 58.200 -0.005 0.000 0.948 83 S CB -0.509 62.687 63.200 -0.007 0.000 0.759 83 S HN 0.468 nan 8.310 nan 0.000 0.531 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 29.697 29.700 -0.004 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440