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_R DATA FIRST_RESID 24 DATA SEQUENCE DHHYAMWDAA YVLGALSAAD RREFEAHLAG CPECRGAVTE LCGVPALLSQ DATA SEQUENCE LDRDEVAAIS ESA 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 0.000 176.389 176.300 0.148 0.000 2.045 24 D CA 0.000 54.032 54.000 0.053 0.000 0.868 24 D CB 0.000 40.827 40.800 0.044 0.000 0.688 25 H N 2.581 121.654 119.070 0.004 0.000 2.672 25 H HA -0.254 4.302 4.556 0.000 0.000 0.325 25 H C 0.515 175.816 175.328 -0.045 0.000 1.158 25 H CA 1.170 57.203 56.048 -0.026 0.000 1.134 25 H CB -0.557 29.218 29.762 0.021 0.000 1.553 25 H HN 0.779 nan 8.280 nan 0.000 0.419 26 H N -1.802 117.086 119.070 -0.303 0.000 2.456 26 H HA -0.147 4.409 4.556 0.000 0.000 0.296 26 H C 1.538 176.586 175.328 -0.467 0.000 1.079 26 H CA 1.521 57.372 56.048 -0.328 0.000 1.322 26 H CB -0.311 29.281 29.762 -0.282 0.000 1.388 26 H HN 0.389 nan 8.280 nan 0.000 0.538 27 Y N 1.310 120.900 120.300 -1.183 0.000 2.384 27 Y HA -0.099 4.451 4.550 0.000 0.000 0.289 27 Y C 2.786 178.378 175.900 -0.513 0.000 1.152 27 Y CA 0.611 57.961 58.100 -1.251 0.000 1.258 27 Y CB -0.738 36.992 38.460 -1.218 0.000 0.979 27 Y HN 0.542 nan 8.280 nan 0.000 0.549 28 A N -0.571 122.004 122.820 -0.409 0.000 2.070 28 A HA -0.168 4.152 4.320 0.000 0.000 0.220 28 A C 2.038 179.632 177.584 0.017 0.000 1.159 28 A CA 1.411 53.337 52.037 -0.185 0.000 0.656 28 A CB -0.472 18.367 19.000 -0.268 0.000 0.800 28 A HN 0.287 nan 8.150 nan 0.000 0.453 29 M N -2.141 117.507 119.600 0.081 0.000 2.502 29 M HA 0.038 4.518 4.480 0.000 0.000 0.243 29 M C 0.820 177.261 176.300 0.236 0.000 1.130 29 M CA 0.138 55.537 55.300 0.164 0.000 1.055 29 M CB -0.865 31.843 32.600 0.180 0.000 1.457 29 M HN 0.660 nan 8.290 nan 0.000 0.488 30 W N 1.819 122.989 121.300 -0.217 0.000 2.770 30 W HA -0.030 4.630 4.660 0.000 0.000 0.256 30 W C 1.818 178.035 176.519 -0.503 0.000 1.291 30 W CA 0.408 57.488 57.345 -0.442 0.000 1.396 30 W CB -0.969 28.027 29.460 -0.774 0.000 1.114 30 W HN 0.412 nan 8.180 nan 0.000 0.637 31 D N 0.328 120.702 120.400 -0.043 0.000 2.116 31 D HA -0.251 4.389 4.640 0.000 0.000 0.193 31 D C 2.031 178.395 176.300 0.108 0.000 0.998 31 D CA 2.293 56.349 54.000 0.094 0.000 0.836 31 D CB -1.189 39.730 40.800 0.199 0.000 0.951 31 D HN 0.074 nan 8.370 nan 0.000 0.449 32 A N 1.196 124.047 122.820 0.052 0.000 1.877 32 A HA 0.127 4.447 4.320 0.000 0.000 0.216 32 A C 2.514 180.098 177.584 -0.000 0.000 1.186 32 A CA 2.695 54.752 52.037 0.032 0.000 0.620 32 A CB -1.089 17.918 19.000 0.011 0.000 0.822 32 A HN 0.414 nan 8.150 nan 0.000 0.443 33 A N -1.589 121.202 122.820 -0.049 0.000 1.933 33 A HA -0.117 4.203 4.320 0.000 0.000 0.218 33 A C 2.128 179.688 177.584 -0.039 0.000 1.175 33 A CA 1.734 53.718 52.037 -0.088 0.000 0.628 33 A CB -0.762 18.122 19.000 -0.194 0.000 0.814 33 A HN 0.764 nan 8.150 nan 0.000 0.444 34 Y N 0.107 120.326 120.300 -0.134 0.000 2.163 34 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 34 Y C 2.303 178.220 175.900 0.029 0.000 1.136 34 Y CA 1.948 60.026 58.100 -0.037 0.000 1.147 34 Y CB -0.373 38.092 38.460 0.009 0.000 0.987 34 Y HN 0.043 nan 8.280 nan 0.000 0.509 35 V N 0.500 120.392 119.914 -0.038 0.000 2.809 35 V HA -0.228 3.892 4.120 0.000 0.000 0.256 35 V C 2.098 178.118 176.094 -0.124 0.000 1.080 35 V CA 1.545 63.774 62.300 -0.119 0.000 1.102 35 V CB -0.425 31.429 31.823 0.051 0.000 0.705 35 V HN 0.449 nan 8.190 nan 0.000 0.475 36 L N -0.161 121.011 121.223 -0.086 0.000 2.509 36 L HA 0.285 4.625 4.340 0.000 0.000 0.222 36 L C 1.674 178.489 176.870 -0.092 0.000 1.123 36 L CA 0.923 55.718 54.840 -0.073 0.000 0.856 36 L CB -0.270 41.758 42.059 -0.051 0.000 0.985 36 L HN 0.517 nan 8.230 nan 0.000 0.456 37 G N -0.022 108.704 108.800 -0.124 0.000 2.132 37 G HA2 -0.273 3.687 3.960 0.000 0.000 0.228 37 G HA3 -0.273 3.687 3.960 0.000 0.000 0.228 37 G C 0.716 175.570 174.900 -0.076 0.000 1.000 37 G CA 0.284 45.318 45.100 -0.110 0.000 0.693 37 G HN 0.415 nan 8.290 nan 0.000 0.515 38 A N -0.886 121.887 122.820 -0.079 0.000 2.238 38 A HA 0.670 4.990 4.320 0.000 0.000 0.210 38 A C 1.013 178.541 177.584 -0.092 0.000 1.179 38 A CA 0.371 52.360 52.037 -0.080 0.000 0.827 38 A CB 0.179 19.125 19.000 -0.090 0.000 0.856 38 A HN 0.631 nan 8.150 nan 0.000 0.488 39 L N 1.807 122.984 121.223 -0.077 0.000 2.410 39 L HA 0.192 4.532 4.340 0.000 0.000 0.273 39 L C 1.256 178.110 176.870 -0.026 0.000 1.152 39 L CA 0.070 54.867 54.840 -0.071 0.000 0.855 39 L CB 0.591 42.661 42.059 0.019 0.000 1.129 39 L HN 0.422 nan 8.230 nan 0.000 0.463 40 S N 2.605 118.283 115.700 -0.037 0.000 2.596 40 S HA 0.293 4.763 4.470 0.000 0.000 0.260 40 S C 1.444 176.069 174.600 0.042 0.000 1.336 40 S CA -0.106 58.093 58.200 -0.002 0.000 0.993 40 S CB 0.478 63.673 63.200 -0.008 0.000 0.923 40 S HN 0.736 nan 8.310 nan 0.000 0.567 41 A N 1.532 124.378 122.820 0.044 0.000 1.892 41 A HA 0.002 4.322 4.320 0.000 0.000 0.218 41 A C 2.433 180.071 177.584 0.090 0.000 1.188 41 A CA 2.306 54.380 52.037 0.062 0.000 0.631 41 A CB -1.777 17.251 19.000 0.046 0.000 0.822 41 A HN 1.378 nan 8.150 nan 0.000 0.447 42 A N -0.593 122.281 122.820 0.090 0.000 1.897 42 A HA -0.097 4.223 4.320 0.000 0.000 0.215 42 A C 1.793 179.487 177.584 0.184 0.000 1.181 42 A CA 1.800 53.908 52.037 0.118 0.000 0.620 42 A CB -0.537 18.525 19.000 0.103 0.000 0.821 42 A HN 0.444 nan 8.150 nan 0.000 0.443 43 D N -0.713 119.799 120.400 0.187 0.000 2.117 43 D HA -0.135 4.505 4.640 0.000 0.000 0.198 43 D C 2.084 178.619 176.300 0.392 0.000 0.982 43 D CA 1.287 55.474 54.000 0.311 0.000 0.828 43 D CB -0.299 40.528 40.800 0.046 0.000 0.967 43 D HN 0.513 nan 8.370 nan 0.000 0.464 44 R N 0.664 121.329 120.500 0.275 0.000 2.081 44 R HA -0.051 4.289 4.340 0.000 0.000 0.235 44 R C 2.182 178.656 176.300 0.290 0.000 1.131 44 R CA 1.055 57.361 56.100 0.344 0.000 0.960 44 R CB 0.077 30.540 30.300 0.272 0.000 0.856 44 R HN 0.055 nan 8.270 nan 0.000 0.436 45 R N 0.164 120.786 120.500 0.202 0.000 2.081 45 R HA -0.149 4.191 4.340 0.000 0.000 0.235 45 R C 2.320 178.690 176.300 0.115 0.000 1.131 45 R CA 1.859 58.040 56.100 0.136 0.000 0.960 45 R CB -0.221 30.144 30.300 0.107 0.000 0.856 45 R HN 0.401 nan 8.270 nan 0.000 0.436 46 E N -0.181 120.126 120.200 0.180 0.000 2.051 46 E HA -0.221 4.129 4.350 0.000 0.000 0.192 46 E C 1.631 178.211 176.600 -0.032 0.000 0.991 46 E CA 1.178 57.660 56.400 0.136 0.000 0.799 46 E CB -0.081 29.804 29.700 0.308 0.000 0.748 46 E HN 0.192 nan 8.360 nan 0.000 0.449 47 F N 1.876 121.779 119.950 -0.078 0.000 2.186 47 F HA -0.104 4.423 4.527 0.000 0.000 0.299 47 F C 1.949 177.571 175.800 -0.297 0.000 1.090 47 F CA 1.501 59.330 58.000 -0.285 0.000 1.307 47 F CB -0.049 38.957 39.000 0.011 0.000 1.019 47 F HN 0.030 nan 8.300 nan 0.000 0.489 48 E N 0.002 120.088 120.200 -0.190 0.000 2.077 48 E HA -0.215 4.135 4.350 0.000 0.000 0.193 48 E C 2.401 178.843 176.600 -0.263 0.000 0.989 48 E CA 1.029 57.276 56.400 -0.255 0.000 0.800 48 E CB -0.439 29.235 29.700 -0.043 0.000 0.746 48 E HN 0.460 nan 8.360 nan 0.000 0.452 49 A N 1.173 123.884 122.820 -0.181 0.000 1.883 49 A HA -0.272 4.048 4.320 0.000 0.000 0.217 49 A C 1.978 179.416 177.584 -0.244 0.000 1.186 49 A CA 2.143 54.083 52.037 -0.162 0.000 0.624 49 A CB -0.914 18.035 19.000 -0.086 0.000 0.822 49 A HN 0.365 nan 8.150 nan 0.000 0.444 50 H N -0.347 118.435 119.070 -0.481 0.000 2.421 50 H HA 0.021 4.577 4.556 0.000 0.000 0.298 50 H C 1.677 176.696 175.328 -0.516 0.000 1.087 50 H CA 1.717 57.433 56.048 -0.553 0.000 1.330 50 H CB -0.265 28.898 29.762 -0.999 0.000 1.388 50 H HN 0.376 nan 8.280 nan 0.000 0.526 51 L N -0.327 120.466 121.223 -0.716 0.000 2.131 51 L HA -0.104 4.236 4.340 0.000 0.000 0.210 51 L C 2.685 179.290 176.870 -0.442 0.000 1.092 51 L CA 0.895 55.328 54.840 -0.677 0.000 0.759 51 L CB -0.547 41.100 42.059 -0.686 0.000 0.903 51 L HN 0.447 nan 8.230 nan 0.000 0.435 52 A N -0.368 122.245 122.820 -0.344 0.000 2.121 52 A HA -0.047 4.273 4.320 0.000 0.000 0.218 52 A C 1.960 179.415 177.584 -0.215 0.000 1.154 52 A CA 1.534 53.435 52.037 -0.227 0.000 0.679 52 A CB -0.585 18.316 19.000 -0.165 0.000 0.795 52 A HN 0.455 nan 8.150 nan 0.000 0.458 53 G N -2.568 106.062 108.800 -0.284 0.000 3.596 53 G HA2 0.332 4.292 3.960 0.000 0.000 0.274 53 G HA3 0.332 4.292 3.960 0.000 0.000 0.274 53 G C -0.145 174.585 174.900 -0.283 0.000 1.007 53 G CA 0.604 45.564 45.100 -0.234 0.000 0.825 53 G HN 0.491 nan 8.290 nan 0.000 0.508 54 C N 2.095 121.163 119.300 -0.387 0.000 2.534 54 C HA 0.553 5.013 4.460 0.000 0.000 0.309 54 C C -1.337 173.520 174.990 -0.222 0.000 1.072 54 C CA -1.957 56.847 59.018 -0.356 0.000 1.441 54 C CB 1.440 28.767 27.740 -0.689 0.000 1.906 54 C HN 0.160 nan 8.230 nan 0.000 0.429 55 P HA -0.125 nan 4.420 nan 0.000 0.218 55 P C 1.065 178.340 177.300 -0.041 0.000 1.148 55 P CA 1.692 64.742 63.100 -0.083 0.000 0.822 55 P CB 0.429 32.093 31.700 -0.061 0.000 0.784 56 E N -0.436 119.756 120.200 -0.013 0.000 2.051 56 E HA -0.131 4.219 4.350 0.000 0.000 0.192 56 E C 2.317 178.964 176.600 0.078 0.000 0.991 56 E CA 1.209 57.642 56.400 0.055 0.000 0.799 56 E CB -1.526 28.243 29.700 0.115 0.000 0.748 56 E HN 0.222 nan 8.360 nan 0.000 0.449 57 C N 0.408 119.750 119.300 0.070 0.000 2.466 57 C HA 0.003 4.463 4.460 0.000 0.000 0.278 57 C C 2.466 177.460 174.990 0.005 0.000 1.288 57 C CA 0.271 59.337 59.018 0.079 0.000 1.722 57 C CB -0.734 27.041 27.740 0.059 0.000 2.017 57 C HN 0.396 nan 8.230 nan 0.000 0.488 58 R N 0.510 120.959 120.500 -0.085 0.000 2.096 58 R HA -0.141 4.199 4.340 0.000 0.000 0.240 58 R C 2.402 178.706 176.300 0.006 0.000 1.139 58 R CA 1.875 57.936 56.100 -0.065 0.000 0.952 58 R CB -0.868 29.377 30.300 -0.092 0.000 0.854 58 R HN 0.649 nan 8.270 nan 0.000 0.436 59 G N 0.346 109.156 108.800 0.016 0.000 2.408 59 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 59 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 59 G C 1.520 176.457 174.900 0.061 0.000 1.150 59 G CA 0.765 45.885 45.100 0.034 0.000 0.776 59 G HN 0.425 nan 8.290 nan 0.000 0.542 60 A N 0.758 123.629 122.820 0.085 0.000 1.855 60 A HA 0.034 4.354 4.320 0.000 0.000 0.215 60 A C 2.730 180.394 177.584 0.134 0.000 1.191 60 A CA 2.597 54.702 52.037 0.112 0.000 0.613 60 A CB -0.980 18.105 19.000 0.143 0.000 0.829 60 A HN 0.901 nan 8.150 nan 0.000 0.442 61 V N -2.521 117.496 119.914 0.171 0.000 2.490 61 V HA -0.189 3.931 4.120 0.000 0.000 0.250 61 V C 2.139 178.323 176.094 0.149 0.000 1.061 61 V CA 2.754 65.184 62.300 0.217 0.000 1.064 61 V CB -1.858 30.152 31.823 0.312 0.000 0.670 61 V HN 0.419 nan 8.190 nan 0.000 0.461 62 T N 0.343 114.959 114.554 0.104 0.000 2.777 62 T HA -0.143 4.207 4.350 0.000 0.000 0.266 62 T C 1.815 176.554 174.700 0.065 0.000 1.040 62 T CA 2.008 64.153 62.100 0.074 0.000 1.141 62 T CB -0.334 68.564 68.868 0.050 0.000 0.868 62 T HN 0.686 nan 8.240 nan 0.000 0.444 63 E N 0.489 120.728 120.200 0.065 0.000 2.153 63 E HA -0.016 4.334 4.350 0.000 0.000 0.194 63 E C 1.792 178.426 176.600 0.056 0.000 0.988 63 E CA 0.759 57.192 56.400 0.055 0.000 0.811 63 E CB -0.093 29.640 29.700 0.056 0.000 0.746 63 E HN 0.427 nan 8.360 nan 0.000 0.466 64 L N 0.438 121.705 121.223 0.073 0.000 2.585 64 L HA 0.024 4.364 4.340 0.000 0.000 0.226 64 L C 2.520 179.426 176.870 0.060 0.000 1.113 64 L CA -0.080 54.801 54.840 0.068 0.000 0.876 64 L CB -0.222 41.888 42.059 0.085 0.000 1.072 64 L HN 0.399 nan 8.230 nan 0.000 0.468 65 C N -1.008 118.330 119.300 0.064 0.000 2.425 65 C HA -0.025 4.435 4.460 0.000 0.000 0.277 65 C C 2.675 177.682 174.990 0.030 0.000 1.280 65 C CA 0.406 59.455 59.018 0.051 0.000 1.744 65 C CB -1.716 26.059 27.740 0.057 0.000 1.989 65 C HN 0.525 nan 8.230 nan 0.000 0.491 66 G N 0.737 109.553 108.800 0.028 0.000 2.479 66 G HA2 -0.060 3.900 3.960 0.000 0.000 0.220 66 G HA3 -0.060 3.900 3.960 0.000 0.000 0.220 66 G C 1.594 176.502 174.900 0.014 0.000 1.115 66 G CA 1.238 46.349 45.100 0.018 0.000 0.757 66 G HN 0.521 nan 8.290 nan 0.000 0.560 67 V N 1.724 121.648 119.914 0.016 0.000 2.270 67 V HA -0.085 4.035 4.120 0.000 0.000 0.245 67 V C 0.371 176.466 176.094 0.002 0.000 1.043 67 V CA 2.068 64.374 62.300 0.011 0.000 1.014 67 V CB -0.864 30.968 31.823 0.015 0.000 0.645 67 V HN 0.272 nan 8.190 nan 0.000 0.447 68 P HA -0.140 nan 4.420 nan 0.000 0.218 68 P C 1.581 178.875 177.300 -0.009 0.000 1.148 68 P CA 1.829 64.922 63.100 -0.012 0.000 0.822 68 P CB -0.120 31.567 31.700 -0.022 0.000 0.784 69 A N -0.667 122.150 122.820 -0.005 0.000 1.933 69 A HA -0.145 4.175 4.320 0.000 0.000 0.218 69 A C 2.166 179.749 177.584 -0.002 0.000 1.175 69 A CA 1.358 53.394 52.037 -0.003 0.000 0.628 69 A CB -1.534 17.466 19.000 0.000 0.000 0.814 69 A HN 0.130 nan 8.150 nan 0.000 0.444 70 L N -1.095 120.128 121.223 -0.000 0.000 2.072 70 L HA -0.106 4.234 4.340 0.000 0.000 0.205 70 L C 2.329 179.198 176.870 -0.002 0.000 1.079 70 L CA 0.392 55.232 54.840 0.000 0.000 0.752 70 L CB -0.507 41.553 42.059 0.003 0.000 0.906 70 L HN 0.246 nan 8.230 nan 0.000 0.436 71 L N 0.252 121.472 121.223 -0.004 0.000 2.079 71 L HA -0.187 4.153 4.340 0.000 0.000 0.210 71 L C 2.860 179.726 176.870 -0.008 0.000 1.081 71 L CA 2.067 56.903 54.840 -0.006 0.000 0.752 71 L CB -1.215 40.838 42.059 -0.009 0.000 0.896 71 L HN 0.384 nan 8.230 nan 0.000 0.433 72 S N -1.633 114.062 115.700 -0.008 0.000 2.537 72 S HA -0.187 4.283 4.470 0.000 0.000 0.240 72 S C 1.598 176.194 174.600 -0.007 0.000 0.981 72 S CA 0.566 58.760 58.200 -0.009 0.000 0.948 72 S CB -0.457 62.737 63.200 -0.010 0.000 0.759 72 S HN 0.578 nan 8.310 nan 0.000 0.531 73 Q N 0.154 119.951 119.800 -0.005 0.000 2.472 73 Q HA 0.299 4.639 4.340 0.000 0.000 0.208 73 Q C -0.012 175.985 176.000 -0.004 0.000 0.958 73 Q CA 0.387 56.188 55.803 -0.004 0.000 0.932 73 Q CB -0.029 28.708 28.738 -0.003 0.000 1.007 73 Q HN 0.589 nan 8.270 nan 0.000 0.508 74 L N 0.307 121.527 121.223 -0.005 0.000 2.323 74 L HA 0.402 4.742 4.340 0.000 0.000 0.265 74 L C -0.482 176.385 176.870 -0.006 0.000 1.012 74 L CA -1.016 53.821 54.840 -0.005 0.000 0.820 74 L CB 1.784 43.840 42.059 -0.005 0.000 1.334 74 L HN -0.074 nan 8.230 nan 0.000 0.427 75 D N -0.002 120.394 120.400 -0.006 0.000 2.326 75 D HA 0.218 4.858 4.640 0.000 0.000 0.251 75 D C 0.782 177.078 176.300 -0.008 0.000 1.023 75 D CA -0.569 53.427 54.000 -0.007 0.000 0.966 75 D CB 1.457 42.253 40.800 -0.006 0.000 1.156 75 D HN 0.479 nan 8.370 nan 0.000 0.494 76 R N 0.550 121.045 120.500 -0.009 0.000 2.152 76 R HA -0.146 4.194 4.340 0.000 0.000 0.232 76 R C 0.749 177.045 176.300 -0.008 0.000 1.117 76 R CA 1.280 57.375 56.100 -0.009 0.000 0.981 76 R CB -0.313 29.980 30.300 -0.010 0.000 0.870 76 R HN 0.364 nan 8.270 nan 0.000 0.451 77 D N 1.648 122.043 120.400 -0.007 0.000 2.123 77 D HA -0.166 4.474 4.640 0.000 0.000 0.200 77 D C 1.457 177.754 176.300 -0.006 0.000 0.976 77 D CA 1.182 55.178 54.000 -0.006 0.000 0.831 77 D CB -0.392 40.405 40.800 -0.006 0.000 0.974 77 D HN 0.484 nan 8.370 nan 0.000 0.469 78 E N 0.627 120.824 120.200 -0.005 0.000 2.058 78 E HA -0.125 4.225 4.350 0.000 0.000 0.194 78 E C 2.450 179.047 176.600 -0.005 0.000 0.997 78 E CA 1.234 57.631 56.400 -0.005 0.000 0.801 78 E CB -0.137 29.560 29.700 -0.004 0.000 0.746 78 E HN 0.149 nan 8.360 nan 0.000 0.450 79 V N 1.671 121.582 119.914 -0.006 0.000 2.343 79 V HA -0.289 3.831 4.120 0.000 0.000 0.247 79 V C 2.425 178.515 176.094 -0.007 0.000 1.051 79 V CA 1.863 64.159 62.300 -0.007 0.000 1.036 79 V CB -0.840 30.979 31.823 -0.008 0.000 0.654 79 V HN 0.338 nan 8.190 nan 0.000 0.451 80 A N 0.111 122.927 122.820 -0.007 0.000 1.908 80 A HA -0.166 4.154 4.320 0.000 0.000 0.218 80 A C 2.437 180.017 177.584 -0.006 0.000 1.181 80 A CA 2.236 54.269 52.037 -0.007 0.000 0.627 80 A CB -0.833 18.163 19.000 -0.007 0.000 0.818 80 A HN 0.596 nan 8.150 nan 0.000 0.445 81 A N -0.205 122.612 122.820 -0.005 0.000 1.933 81 A HA -0.088 4.232 4.320 0.000 0.000 0.218 81 A C 2.109 179.691 177.584 -0.004 0.000 1.175 81 A CA 1.525 53.560 52.037 -0.004 0.000 0.628 81 A CB -0.596 18.402 19.000 -0.004 0.000 0.814 81 A HN 0.519 nan 8.150 nan 0.000 0.444 82 I N -0.268 120.300 120.570 -0.004 0.000 2.226 82 I HA -0.231 3.939 4.170 0.000 0.000 0.245 82 I C 2.692 178.806 176.117 -0.004 0.000 1.100 82 I CA 1.477 62.775 61.300 -0.004 0.000 1.374 82 I CB -0.277 37.721 38.000 -0.004 0.000 1.057 82 I HN 0.242 nan 8.210 nan 0.000 0.413 83 S N 0.173 115.871 115.700 -0.005 0.000 2.356 83 S HA -0.230 4.240 4.470 0.000 0.000 0.223 83 S C 1.876 176.473 174.600 -0.004 0.000 1.032 83 S CA 1.456 59.653 58.200 -0.005 0.000 1.005 83 S CB -0.310 62.887 63.200 -0.006 0.000 0.867 83 S HN 0.375 nan 8.310 nan 0.000 0.449 84 E N 2.125 122.323 120.200 -0.005 0.000 2.065 84 E HA -0.180 4.170 4.350 0.000 0.000 0.201 84 E C 2.012 178.610 176.600 -0.003 0.000 1.016 84 E CA 1.945 58.343 56.400 -0.004 0.000 0.818 84 E CB -0.391 29.306 29.700 -0.004 0.000 0.749 84 E HN 0.576 nan 8.360 nan 0.000 0.453 85 S N -0.515 115.184 115.700 -0.003 0.000 2.607 85 S HA 0.342 4.812 4.470 0.000 0.000 0.224 85 S C 0.957 175.556 174.600 -0.002 0.000 0.969 85 S CA 0.077 58.276 58.200 -0.003 0.000 0.927 85 S CB -0.349 62.849 63.200 -0.002 0.000 0.772 85 S 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