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_L 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 0.000 176.384 176.300 0.140 0.000 2.045 24 D CA 0.000 54.054 54.000 0.091 0.000 0.868 24 D CB 0.000 40.841 40.800 0.068 0.000 0.688 25 H N 1.293 120.392 119.070 0.048 0.000 2.640 25 H HA 0.279 4.835 4.556 -0.000 0.000 0.297 25 H C 1.089 176.427 175.328 0.016 0.000 1.073 25 H CA -0.227 55.858 56.048 0.062 0.000 1.305 25 H CB 0.720 30.526 29.762 0.074 0.000 1.404 25 H HN 0.093 nan 8.280 nan 0.000 0.459 26 H N 3.389 122.268 119.070 -0.317 0.000 2.387 26 H HA -0.202 4.354 4.556 -0.000 0.000 0.299 26 H C 0.591 175.647 175.328 -0.453 0.000 1.099 26 H CA 1.081 56.934 56.048 -0.324 0.000 1.315 26 H CB -0.977 28.630 29.762 -0.257 0.000 1.380 26 H HN 0.525 nan 8.280 nan 0.000 0.513 27 Y N 1.714 121.387 120.300 -1.046 0.000 2.365 27 Y HA -0.094 4.456 4.550 -0.000 0.000 0.287 27 Y C 2.986 178.558 175.900 -0.547 0.000 1.162 27 Y CA 0.813 58.174 58.100 -1.232 0.000 1.260 27 Y CB -0.877 36.731 38.460 -1.420 0.000 0.976 27 Y HN 0.438 nan 8.280 nan 0.000 0.548 28 A N -0.789 121.774 122.820 -0.428 0.000 2.070 28 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 28 A C 2.040 179.631 177.584 0.011 0.000 1.159 28 A CA 1.414 53.334 52.037 -0.196 0.000 0.656 28 A CB -0.459 18.339 19.000 -0.337 0.000 0.800 28 A HN 0.254 nan 8.150 nan 0.000 0.453 29 M N -2.007 117.641 119.600 0.080 0.000 2.595 29 M HA 0.024 4.504 4.480 -0.000 0.000 0.248 29 M C 0.795 177.218 176.300 0.205 0.000 1.119 29 M CA -0.039 55.352 55.300 0.152 0.000 1.079 29 M CB -1.130 31.567 32.600 0.161 0.000 1.472 29 M HN 0.678 nan 8.290 nan 0.000 0.501 30 W N 1.411 122.580 121.300 -0.218 0.000 3.003 30 W HA 0.010 4.670 4.660 -0.000 0.000 0.257 30 W C 1.748 177.948 176.519 -0.532 0.000 1.308 30 W CA 0.145 57.220 57.345 -0.450 0.000 1.529 30 W CB -0.875 28.119 29.460 -0.777 0.000 1.115 30 W HN 0.400 nan 8.180 nan 0.000 0.659 31 D N 0.329 120.715 120.400 -0.024 0.000 2.106 31 D HA -0.249 4.391 4.640 -0.000 0.000 0.191 31 D C 2.029 178.400 176.300 0.118 0.000 0.997 31 D CA 2.300 56.376 54.000 0.128 0.000 0.834 31 D CB -1.165 39.769 40.800 0.224 0.000 0.956 31 D HN 0.076 nan 8.370 nan 0.000 0.448 32 A N 1.114 123.966 122.820 0.054 0.000 1.898 32 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 32 A C 2.497 180.080 177.584 -0.002 0.000 1.181 32 A CA 2.469 54.527 52.037 0.035 0.000 0.620 32 A CB -1.007 18.000 19.000 0.012 0.000 0.819 32 A HN 0.399 nan 8.150 nan 0.000 0.442 33 A N -1.298 121.491 122.820 -0.052 0.000 1.940 33 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 33 A C 2.139 179.695 177.584 -0.047 0.000 1.176 33 A CA 1.798 53.780 52.037 -0.092 0.000 0.631 33 A CB -0.827 18.056 19.000 -0.195 0.000 0.814 33 A HN 0.767 nan 8.150 nan 0.000 0.446 34 Y N 0.589 120.807 120.300 -0.137 0.000 2.114 34 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 34 Y C 2.319 178.240 175.900 0.034 0.000 1.143 34 Y CA 2.053 60.130 58.100 -0.038 0.000 1.135 34 Y CB -0.474 37.983 38.460 -0.005 0.000 0.980 34 Y HN 0.047 nan 8.280 nan 0.000 0.499 35 V N 0.849 120.738 119.914 -0.041 0.000 2.515 35 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 35 V C 2.220 178.236 176.094 -0.129 0.000 1.058 35 V CA 1.775 64.000 62.300 -0.124 0.000 1.064 35 V CB -0.658 31.193 31.823 0.047 0.000 0.675 35 V HN 0.449 nan 8.190 nan 0.000 0.461 36 L N 0.237 121.409 121.223 -0.086 0.000 2.554 36 L HA 0.270 4.610 4.340 -0.000 0.000 0.226 36 L C 1.770 178.585 176.870 -0.092 0.000 1.137 36 L CA 0.891 55.686 54.840 -0.075 0.000 0.863 36 L CB -0.612 41.416 42.059 -0.052 0.000 0.985 36 L HN 0.539 nan 8.230 nan 0.000 0.451 37 G N -0.049 108.674 108.800 -0.129 0.000 2.141 37 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 37 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 37 G C 0.821 175.675 174.900 -0.077 0.000 0.982 37 G CA 0.294 45.326 45.100 -0.113 0.000 0.662 37 G HN 0.432 nan 8.290 nan 0.000 0.527 38 A N -0.746 122.026 122.820 -0.079 0.000 2.251 38 A HA 0.642 4.962 4.320 -0.000 0.000 0.209 38 A C 0.960 178.492 177.584 -0.087 0.000 1.187 38 A CA 0.531 52.521 52.037 -0.079 0.000 0.823 38 A CB 0.094 19.040 19.000 -0.090 0.000 0.846 38 A HN 0.579 nan 8.150 nan 0.000 0.486 39 L N 1.528 122.713 121.223 -0.065 0.000 2.331 39 L HA 0.240 4.580 4.340 -0.000 0.000 0.278 39 L C 1.194 178.059 176.870 -0.007 0.000 1.106 39 L CA -0.087 54.722 54.840 -0.051 0.000 0.824 39 L CB 0.750 42.841 42.059 0.054 0.000 1.142 39 L HN 0.389 nan 8.230 nan 0.000 0.443 40 S N 2.451 118.140 115.700 -0.019 0.000 2.580 40 S HA 0.233 4.703 4.470 -0.000 0.000 0.266 40 S C 1.439 176.073 174.600 0.056 0.000 1.354 40 S CA -0.033 58.174 58.200 0.011 0.000 1.008 40 S CB 0.508 63.712 63.200 0.005 0.000 0.898 40 S HN 0.735 nan 8.310 nan 0.000 0.555 41 A N 2.071 124.924 122.820 0.055 0.000 1.892 41 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 41 A C 2.485 180.128 177.584 0.099 0.000 1.188 41 A CA 2.230 54.312 52.037 0.074 0.000 0.631 41 A CB -1.813 17.220 19.000 0.055 0.000 0.822 41 A HN 1.426 nan 8.150 nan 0.000 0.447 42 A N -0.216 122.659 122.820 0.091 0.000 1.883 42 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 42 A C 1.813 179.503 177.584 0.177 0.000 1.186 42 A CA 2.008 54.114 52.037 0.115 0.000 0.624 42 A CB -0.694 18.365 19.000 0.099 0.000 0.822 42 A HN 0.461 nan 8.150 nan 0.000 0.444 43 D N -1.031 119.479 120.400 0.184 0.000 2.178 43 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 43 D C 2.058 178.596 176.300 0.396 0.000 0.980 43 D CA 1.251 55.437 54.000 0.309 0.000 0.842 43 D CB -0.281 40.565 40.800 0.076 0.000 0.948 43 D HN 0.554 nan 8.370 nan 0.000 0.472 44 R N 0.580 121.249 120.500 0.283 0.000 2.075 44 R HA -0.044 4.295 4.340 -0.000 0.000 0.232 44 R C 2.222 178.688 176.300 0.276 0.000 1.126 44 R CA 0.968 57.274 56.100 0.343 0.000 0.963 44 R CB 0.116 30.581 30.300 0.274 0.000 0.858 44 R HN -0.001 nan 8.270 nan 0.000 0.435 45 R N 0.476 121.092 120.500 0.193 0.000 2.080 45 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 45 R C 2.285 178.638 176.300 0.089 0.000 1.137 45 R CA 2.198 58.371 56.100 0.122 0.000 0.943 45 R CB -0.232 30.128 30.300 0.100 0.000 0.846 45 R HN 0.375 nan 8.270 nan 0.000 0.431 46 E N -0.373 119.911 120.200 0.139 0.000 2.048 46 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 46 E C 1.852 178.377 176.600 -0.126 0.000 1.021 46 E CA 1.600 58.037 56.400 0.062 0.000 0.825 46 E CB -0.313 29.515 29.700 0.214 0.000 0.756 46 E HN 0.237 nan 8.360 nan 0.000 0.454 47 F N 1.989 121.834 119.950 -0.175 0.000 2.134 47 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 47 F C 2.049 177.654 175.800 -0.325 0.000 1.097 47 F CA 1.506 59.289 58.000 -0.362 0.000 1.264 47 F CB -0.050 38.922 39.000 -0.046 0.000 1.001 47 F HN -0.044 nan 8.300 nan 0.000 0.479 48 E N -0.122 119.942 120.200 -0.226 0.000 2.150 48 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 48 E C 2.350 178.776 176.600 -0.290 0.000 0.985 48 E CA 0.885 57.105 56.400 -0.301 0.000 0.814 48 E CB -0.353 29.301 29.700 -0.078 0.000 0.752 48 E HN 0.476 nan 8.360 nan 0.000 0.466 49 A N 0.937 123.625 122.820 -0.219 0.000 1.898 49 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 49 A C 1.928 179.340 177.584 -0.286 0.000 1.181 49 A CA 1.873 53.791 52.037 -0.198 0.000 0.620 49 A CB -0.764 18.164 19.000 -0.120 0.000 0.819 49 A HN 0.355 nan 8.150 nan 0.000 0.442 50 H N -0.183 118.574 119.070 -0.522 0.000 2.387 50 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 50 H C 1.715 176.736 175.328 -0.512 0.000 1.090 50 H CA 1.815 57.516 56.048 -0.579 0.000 1.332 50 H CB -0.263 28.895 29.762 -1.007 0.000 1.386 50 H HN 0.357 nan 8.280 nan 0.000 0.516 51 L N -0.096 120.756 121.223 -0.619 0.000 2.127 51 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 51 L C 2.778 179.415 176.870 -0.388 0.000 1.089 51 L CA 0.921 55.426 54.840 -0.558 0.000 0.757 51 L CB -0.625 41.060 42.059 -0.623 0.000 0.899 51 L HN 0.502 nan 8.230 nan 0.000 0.434 52 A N -0.347 122.278 122.820 -0.326 0.000 2.019 52 A HA -0.070 4.249 4.320 -0.000 0.000 0.219 52 A C 1.878 179.332 177.584 -0.216 0.000 1.164 52 A CA 1.654 53.557 52.037 -0.223 0.000 0.644 52 A CB -0.573 18.324 19.000 -0.172 0.000 0.805 52 A HN 0.454 nan 8.150 nan 0.000 0.449 53 G N -2.256 106.375 108.800 -0.283 0.000 4.100 53 G HA2 0.365 4.325 3.960 -0.000 0.000 0.294 53 G HA3 0.365 4.325 3.960 -0.000 0.000 0.294 53 G C -0.404 174.303 174.900 -0.320 0.000 1.040 53 G CA 0.472 45.420 45.100 -0.252 0.000 0.829 53 G HN 0.436 nan 8.290 nan 0.000 0.505 54 C N 1.455 120.521 119.300 -0.391 0.000 2.534 54 C HA 0.554 5.014 4.460 -0.000 0.000 0.309 54 C C -1.556 173.321 174.990 -0.187 0.000 1.072 54 C CA -1.786 57.017 59.018 -0.357 0.000 1.441 54 C CB 1.318 28.651 27.740 -0.678 0.000 1.906 54 C HN 0.221 nan 8.230 nan 0.000 0.429 55 P HA -0.093 nan 4.420 nan 0.000 0.220 55 P C 1.452 178.743 177.300 -0.014 0.000 1.148 55 P CA 1.212 64.274 63.100 -0.063 0.000 0.803 55 P CB 0.323 31.991 31.700 -0.052 0.000 0.782 56 E N -0.584 119.626 120.200 0.017 0.000 2.028 56 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 56 E C 2.015 178.683 176.600 0.113 0.000 0.984 56 E CA 0.910 57.356 56.400 0.077 0.000 0.800 56 E CB -1.226 28.547 29.700 0.122 0.000 0.758 56 E HN 0.109 nan 8.360 nan 0.000 0.448 57 C N 0.534 119.930 119.300 0.161 0.000 2.413 57 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 57 C C 2.733 177.773 174.990 0.082 0.000 1.265 57 C CA 0.657 59.783 59.018 0.179 0.000 1.752 57 C CB -0.837 27.053 27.740 0.250 0.000 1.998 57 C HN 0.406 nan 8.230 nan 0.000 0.489 58 R N 0.332 120.829 120.500 -0.004 0.000 2.081 58 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 58 R C 2.410 178.728 176.300 0.031 0.000 1.131 58 R CA 1.667 57.755 56.100 -0.020 0.000 0.960 58 R CB -0.663 29.600 30.300 -0.061 0.000 0.856 58 R HN 0.635 nan 8.270 nan 0.000 0.436 59 G N -0.090 108.732 108.800 0.038 0.000 2.422 59 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 59 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 59 G C 1.436 176.379 174.900 0.073 0.000 1.140 59 G CA 0.747 45.876 45.100 0.048 0.000 0.775 59 G HN 0.426 nan 8.290 nan 0.000 0.545 60 A N 0.763 123.642 122.820 0.098 0.000 1.858 60 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 60 A C 2.736 180.403 177.584 0.139 0.000 1.190 60 A CA 2.553 54.663 52.037 0.121 0.000 0.617 60 A CB -1.001 18.091 19.000 0.153 0.000 0.827 60 A HN 0.931 nan 8.150 nan 0.000 0.443 61 V N -1.957 118.063 119.914 0.175 0.000 2.490 61 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 61 V C 2.116 178.295 176.094 0.142 0.000 1.061 61 V CA 2.878 65.302 62.300 0.207 0.000 1.064 61 V CB -1.853 30.154 31.823 0.306 0.000 0.670 61 V HN 0.464 nan 8.190 nan 0.000 0.461 62 T N 0.554 115.170 114.554 0.103 0.000 2.720 62 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 62 T C 1.787 176.526 174.700 0.066 0.000 1.037 62 T CA 2.228 64.372 62.100 0.073 0.000 1.144 62 T CB -0.436 68.463 68.868 0.052 0.000 0.864 62 T HN 0.705 nan 8.240 nan 0.000 0.444 63 E N 0.589 120.829 120.200 0.067 0.000 2.160 63 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 63 E C 1.890 178.525 176.600 0.058 0.000 0.991 63 E CA 0.849 57.284 56.400 0.057 0.000 0.810 63 E CB -0.203 29.532 29.700 0.057 0.000 0.742 63 E HN 0.465 nan 8.360 nan 0.000 0.466 64 L N 0.390 121.658 121.223 0.074 0.000 2.567 64 L HA 0.047 4.387 4.340 -0.000 0.000 0.225 64 L C 2.400 179.306 176.870 0.059 0.000 1.119 64 L CA -0.059 54.821 54.840 0.067 0.000 0.871 64 L CB -0.168 41.941 42.059 0.084 0.000 1.036 64 L HN 0.355 nan 8.230 nan 0.000 0.459 65 C N -1.220 118.119 119.300 0.065 0.000 2.511 65 C HA 0.128 4.588 4.460 -0.000 0.000 0.277 65 C C 2.160 177.170 174.990 0.033 0.000 1.451 65 C CA 0.150 59.201 59.018 0.055 0.000 1.735 65 C CB -1.722 26.056 27.740 0.064 0.000 1.704 65 C HN 0.490 nan 8.230 nan 0.000 0.571 66 G N 0.298 109.116 108.800 0.029 0.000 2.986 66 G HA2 0.214 4.174 3.960 -0.000 0.000 0.213 66 G HA3 0.214 4.174 3.960 -0.000 0.000 0.213 66 G C 1.375 176.284 174.900 0.014 0.000 1.156 66 G CA 0.777 45.889 45.100 0.020 0.000 0.763 66 G HN 0.435 nan 8.290 nan 0.000 0.547 67 V N 1.853 121.776 119.914 0.016 0.000 2.244 67 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 67 V C 0.358 176.453 176.094 0.003 0.000 1.042 67 V CA 2.057 64.364 62.300 0.011 0.000 1.006 67 V CB -0.808 31.024 31.823 0.014 0.000 0.641 67 V HN 0.204 nan 8.190 nan 0.000 0.446 68 P HA -0.223 nan 4.420 nan 0.000 0.216 68 P C 1.691 178.987 177.300 -0.008 0.000 1.157 68 P CA 2.264 65.358 63.100 -0.011 0.000 0.880 68 P CB -0.233 31.456 31.700 -0.019 0.000 0.791 69 A N -0.675 122.143 122.820 -0.004 0.000 1.927 69 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 69 A C 2.251 179.834 177.584 -0.001 0.000 1.185 69 A CA 1.823 53.858 52.037 -0.002 0.000 0.639 69 A CB -1.713 17.288 19.000 0.001 0.000 0.820 69 A HN 0.150 nan 8.150 nan 0.000 0.451 70 L N -1.432 119.791 121.223 0.000 0.000 2.072 70 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 70 L C 2.372 179.241 176.870 -0.002 0.000 1.079 70 L CA 0.460 55.300 54.840 0.000 0.000 0.752 70 L CB -0.485 41.576 42.059 0.003 0.000 0.906 70 L HN 0.264 nan 8.230 nan 0.000 0.436 71 L N 0.093 121.314 121.223 -0.004 0.000 2.093 71 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 71 L C 2.840 179.705 176.870 -0.008 0.000 1.085 71 L CA 1.967 56.804 54.840 -0.006 0.000 0.755 71 L CB -1.184 40.870 42.059 -0.009 0.000 0.904 71 L HN 0.358 nan 8.230 nan 0.000 0.435 72 S N -1.495 114.201 115.700 -0.008 0.000 2.537 72 S HA -0.194 4.276 4.470 -0.000 0.000 0.240 72 S C 1.620 176.216 174.600 -0.006 0.000 0.981 72 S CA 0.659 58.854 58.200 -0.008 0.000 0.948 72 S CB -0.435 62.759 63.200 -0.009 0.000 0.759 72 S HN 0.573 nan 8.310 nan 0.000 0.531 73 Q N 0.054 119.851 119.800 -0.005 0.000 2.444 73 Q HA 0.320 4.660 4.340 -0.000 0.000 0.206 73 Q C -0.083 175.915 176.000 -0.004 0.000 0.948 73 Q CA 0.327 56.128 55.803 -0.004 0.000 0.946 73 Q CB 0.038 28.774 28.738 -0.002 0.000 1.027 73 Q HN 0.600 nan 8.270 nan 0.000 0.513 74 L N 0.116 121.336 121.223 -0.005 0.000 2.319 74 L HA 0.419 4.759 4.340 -0.000 0.000 0.267 74 L C -0.370 176.496 176.870 -0.007 0.000 1.011 74 L CA -1.034 53.803 54.840 -0.005 0.000 0.818 74 L CB 1.664 43.719 42.059 -0.006 0.000 1.316 74 L HN -0.077 nan 8.230 nan 0.000 0.432 75 D N 0.035 120.431 120.400 -0.006 0.000 2.277 75 D HA 0.189 4.829 4.640 -0.000 0.000 0.250 75 D C 0.841 177.137 176.300 -0.008 0.000 1.032 75 D CA -0.507 53.489 54.000 -0.007 0.000 0.947 75 D CB 1.678 42.474 40.800 -0.006 0.000 1.159 75 D HN 0.503 nan 8.370 nan 0.000 0.460 76 R N 0.549 121.043 120.500 -0.009 0.000 2.127 76 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 76 R C 0.433 176.728 176.300 -0.009 0.000 1.134 76 R CA 1.240 57.334 56.100 -0.010 0.000 0.975 76 R CB -0.120 30.173 30.300 -0.011 0.000 0.865 76 R HN 0.242 nan 8.270 nan 0.000 0.447 77 D N 1.213 121.609 120.400 -0.007 0.000 2.117 77 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 77 D C 1.751 178.047 176.300 -0.006 0.000 0.987 77 D CA 1.410 55.407 54.000 -0.007 0.000 0.829 77 D CB -0.166 40.630 40.800 -0.006 0.000 0.961 77 D HN 0.479 nan 8.370 nan 0.000 0.460 78 E N 0.094 120.291 120.200 -0.006 0.000 2.110 78 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 78 E C 2.259 178.855 176.600 -0.006 0.000 0.988 78 E CA 0.519 56.916 56.400 -0.005 0.000 0.804 78 E CB 0.151 29.848 29.700 -0.005 0.000 0.745 78 E HN 0.065 nan 8.360 nan 0.000 0.458 79 V N 1.295 121.205 119.914 -0.007 0.000 2.307 79 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 79 V C 2.329 178.419 176.094 -0.008 0.000 1.045 79 V CA 1.810 64.105 62.300 -0.008 0.000 1.024 79 V CB -0.731 31.087 31.823 -0.009 0.000 0.651 79 V HN 0.332 nan 8.190 nan 0.000 0.449 80 A N -0.037 122.778 122.820 -0.008 0.000 1.978 80 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 80 A C 2.387 179.967 177.584 -0.007 0.000 1.170 80 A CA 2.218 54.250 52.037 -0.008 0.000 0.636 80 A CB -0.686 18.309 19.000 -0.008 0.000 0.810 80 A HN 0.584 nan 8.150 nan 0.000 0.448 81 A N -0.155 122.662 122.820 -0.006 0.000 1.873 81 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 81 A C 2.090 179.671 177.584 -0.005 0.000 1.186 81 A CA 1.395 53.428 52.037 -0.005 0.000 0.616 81 A CB -0.562 18.435 19.000 -0.005 0.000 0.823 81 A HN 0.469 nan 8.150 nan 0.000 0.442 82 I N 0.017 120.584 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