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_P DATA FIRST_RESID 24 DATA SEQUENCE DHHYAMWDAA YVLGALSAAD RREFEAHLAG CPECRGAVTE LCGVPALLSQ DATA SEQUENCE LDRDEVAAIS 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 0.000 176.381 176.300 0.135 0.000 2.045 24 D CA 0.000 54.035 54.000 0.058 0.000 0.868 24 D CB 0.000 40.804 40.800 0.007 0.000 0.688 25 H N 1.353 120.429 119.070 0.009 0.000 2.592 25 H HA -0.190 4.366 4.556 -0.000 0.000 0.323 25 H C 1.099 176.372 175.328 -0.092 0.000 1.117 25 H CA 0.576 56.605 56.048 -0.033 0.000 1.120 25 H CB -0.508 29.259 29.762 0.008 0.000 1.561 25 H HN 0.481 nan 8.280 nan 0.000 0.409 26 H N -0.040 118.826 119.070 -0.341 0.000 2.423 26 H HA -0.149 4.407 4.556 -0.000 0.000 0.297 26 H C 1.405 176.401 175.328 -0.553 0.000 1.075 26 H CA 1.617 57.441 56.048 -0.372 0.000 1.342 26 H CB -0.811 28.758 29.762 -0.322 0.000 1.395 26 H HN 0.542 nan 8.280 nan 0.000 0.530 27 Y N 1.848 121.375 120.300 -1.288 0.000 2.365 27 Y HA -0.084 4.466 4.550 -0.000 0.000 0.287 27 Y C 3.036 178.575 175.900 -0.601 0.000 1.162 27 Y CA 0.867 58.152 58.100 -1.359 0.000 1.260 27 Y CB -0.863 36.775 38.460 -1.370 0.000 0.976 27 Y HN 0.429 nan 8.280 nan 0.000 0.548 28 A N -0.437 122.092 122.820 -0.485 0.000 2.076 28 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 28 A C 1.995 179.569 177.584 -0.016 0.000 1.160 28 A CA 1.500 53.397 52.037 -0.233 0.000 0.653 28 A CB -0.501 18.335 19.000 -0.273 0.000 0.801 28 A HN 0.279 nan 8.150 nan 0.000 0.455 29 M N -1.982 117.651 119.600 0.054 0.000 2.618 29 M HA 0.029 4.509 4.480 -0.000 0.000 0.240 29 M C 0.626 177.078 176.300 0.253 0.000 1.123 29 M CA 0.044 55.443 55.300 0.166 0.000 1.060 29 M CB -1.070 31.642 32.600 0.185 0.000 1.535 29 M HN 0.668 nan 8.290 nan 0.000 0.507 30 W N 1.410 122.571 121.300 -0.232 0.000 3.077 30 W HA 0.043 4.703 4.660 0.000 0.000 0.266 30 W C 1.743 177.947 176.519 -0.526 0.000 1.300 30 W CA -0.077 56.998 57.345 -0.449 0.000 1.586 30 W CB -0.701 28.303 29.460 -0.761 0.000 1.103 30 W HN 0.393 nan 8.180 nan 0.000 0.652 31 D N 0.320 120.684 120.400 -0.060 0.000 2.116 31 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 31 D C 2.026 178.381 176.300 0.092 0.000 0.998 31 D CA 2.226 56.267 54.000 0.068 0.000 0.836 31 D CB -1.141 39.764 40.800 0.174 0.000 0.951 31 D HN 0.060 nan 8.370 nan 0.000 0.449 32 A N 1.262 124.107 122.820 0.043 0.000 1.873 32 A HA 0.156 4.476 4.320 -0.000 0.000 0.215 32 A C 2.521 180.104 177.584 -0.002 0.000 1.186 32 A CA 2.621 54.676 52.037 0.030 0.000 0.616 32 A CB -1.086 17.920 19.000 0.010 0.000 0.823 32 A HN 0.396 nan 8.150 nan 0.000 0.442 33 A N -1.305 121.484 122.820 -0.053 0.000 1.908 33 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 33 A C 2.157 179.711 177.584 -0.051 0.000 1.181 33 A CA 1.865 53.846 52.037 -0.093 0.000 0.627 33 A CB -0.905 17.978 19.000 -0.196 0.000 0.818 33 A HN 0.796 nan 8.150 nan 0.000 0.445 34 Y N 0.318 120.530 120.300 -0.146 0.000 2.145 34 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 34 Y C 2.304 178.217 175.900 0.022 0.000 1.145 34 Y CA 2.039 60.111 58.100 -0.047 0.000 1.148 34 Y CB -0.367 38.089 38.460 -0.006 0.000 0.981 34 Y HN 0.052 nan 8.280 nan 0.000 0.507 35 V N 0.275 120.192 119.914 0.006 0.000 2.667 35 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 35 V C 2.114 178.148 176.094 -0.101 0.000 1.065 35 V CA 1.619 63.878 62.300 -0.067 0.000 1.083 35 V CB -0.398 31.474 31.823 0.082 0.000 0.692 35 V HN 0.436 nan 8.190 nan 0.000 0.468 36 L N -0.206 120.971 121.223 -0.076 0.000 2.446 36 L HA 0.323 4.663 4.340 -0.000 0.000 0.219 36 L C 1.660 178.477 176.870 -0.089 0.000 1.116 36 L CA 0.988 55.787 54.840 -0.068 0.000 0.844 36 L CB -0.053 41.977 42.059 -0.048 0.000 0.970 36 L HN 0.497 nan 8.230 nan 0.000 0.457 37 G N -0.531 108.197 108.800 -0.120 0.000 2.138 37 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 37 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 37 G C 0.632 175.480 174.900 -0.087 0.000 0.998 37 G CA 0.098 45.127 45.100 -0.119 0.000 0.668 37 G HN 0.339 nan 8.290 nan 0.000 0.516 38 A N -0.639 122.128 122.820 -0.088 0.000 2.308 38 A HA 0.703 5.023 4.320 -0.000 0.000 0.217 38 A C 0.899 178.423 177.584 -0.100 0.000 1.216 38 A CA 0.316 52.301 52.037 -0.087 0.000 0.864 38 A CB 0.171 19.116 19.000 -0.092 0.000 0.902 38 A HN 0.600 nan 8.150 nan 0.000 0.499 39 L N 1.516 122.686 121.223 -0.088 0.000 2.397 39 L HA 0.240 4.580 4.340 -0.000 0.000 0.271 39 L C 1.195 178.039 176.870 -0.043 0.000 1.148 39 L CA 0.044 54.830 54.840 -0.090 0.000 0.825 39 L CB 0.914 42.968 42.059 -0.008 0.000 1.117 39 L HN 0.388 nan 8.230 nan 0.000 0.456 40 S N 2.305 117.974 115.700 -0.052 0.000 2.584 40 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 40 S C 1.382 176.001 174.600 0.033 0.000 1.346 40 S CA -0.110 58.083 58.200 -0.013 0.000 1.018 40 S CB 0.636 63.828 63.200 -0.015 0.000 0.899 40 S HN 0.758 nan 8.310 nan 0.000 0.542 41 A N 2.256 125.098 122.820 0.037 0.000 1.948 41 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 41 A C 2.408 180.044 177.584 0.086 0.000 1.177 41 A CA 2.089 54.162 52.037 0.059 0.000 0.636 41 A CB -1.687 17.339 19.000 0.043 0.000 0.815 41 A HN 1.394 nan 8.150 nan 0.000 0.449 42 A N -0.452 122.417 122.820 0.081 0.000 1.898 42 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 42 A C 1.785 179.468 177.584 0.166 0.000 1.181 42 A CA 1.842 53.944 52.037 0.107 0.000 0.620 42 A CB -0.483 18.571 19.000 0.091 0.000 0.819 42 A HN 0.436 nan 8.150 nan 0.000 0.442 43 D N -0.987 119.509 120.400 0.161 0.000 2.183 43 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 43 D C 2.068 178.592 176.300 0.373 0.000 0.969 43 D CA 0.924 55.084 54.000 0.266 0.000 0.842 43 D CB -0.246 40.554 40.800 0.001 0.000 0.957 43 D HN 0.483 nan 8.370 nan 0.000 0.484 44 R N 0.589 121.250 120.500 0.269 0.000 2.075 44 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 44 R C 2.106 178.589 176.300 0.306 0.000 1.126 44 R CA 1.006 57.314 56.100 0.347 0.000 0.963 44 R CB 0.175 30.628 30.300 0.255 0.000 0.858 44 R HN 0.085 nan 8.270 nan 0.000 0.435 45 R N -0.007 120.619 120.500 0.210 0.000 2.075 45 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 45 R C 2.299 178.669 176.300 0.116 0.000 1.126 45 R CA 1.564 57.748 56.100 0.139 0.000 0.963 45 R CB -0.323 30.040 30.300 0.106 0.000 0.858 45 R HN 0.369 nan 8.270 nan 0.000 0.435 46 E N 0.283 120.588 120.200 0.175 0.000 2.058 46 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 46 E C 1.651 178.245 176.600 -0.011 0.000 0.997 46 E CA 1.331 57.813 56.400 0.137 0.000 0.801 46 E CB -0.082 29.801 29.700 0.304 0.000 0.746 46 E HN 0.207 nan 8.360 nan 0.000 0.450 47 F N 1.684 121.618 119.950 -0.027 0.000 2.163 47 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 47 F C 1.992 177.639 175.800 -0.256 0.000 1.094 47 F CA 1.479 59.344 58.000 -0.224 0.000 1.290 47 F CB -0.123 38.945 39.000 0.114 0.000 1.017 47 F HN 0.004 nan 8.300 nan 0.000 0.483 48 E N 0.065 120.159 120.200 -0.176 0.000 2.085 48 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 48 E C 2.347 178.784 176.600 -0.272 0.000 0.994 48 E CA 1.143 57.387 56.400 -0.260 0.000 0.801 48 E CB -0.379 29.303 29.700 -0.030 0.000 0.743 48 E HN 0.488 nan 8.360 nan 0.000 0.453 49 A N 0.557 123.262 122.820 -0.192 0.000 1.902 49 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 49 A C 1.908 179.333 177.584 -0.264 0.000 1.181 49 A CA 1.945 53.878 52.037 -0.174 0.000 0.623 49 A CB -0.765 18.177 19.000 -0.096 0.000 0.818 49 A HN 0.361 nan 8.150 nan 0.000 0.443 50 H N -0.216 118.554 119.070 -0.500 0.000 2.387 50 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 50 H C 1.705 176.721 175.328 -0.520 0.000 1.090 50 H CA 1.831 57.534 56.048 -0.575 0.000 1.332 50 H CB -0.262 28.877 29.762 -1.039 0.000 1.386 50 H HN 0.361 nan 8.280 nan 0.000 0.516 51 L N -0.224 120.571 121.223 -0.713 0.000 2.131 51 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 51 L C 2.761 179.374 176.870 -0.430 0.000 1.092 51 L CA 0.903 55.355 54.840 -0.647 0.000 0.759 51 L CB -0.588 41.057 42.059 -0.688 0.000 0.903 51 L HN 0.468 nan 8.230 nan 0.000 0.435 52 A N -0.278 122.333 122.820 -0.347 0.000 2.019 52 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 52 A C 1.994 179.443 177.584 -0.225 0.000 1.164 52 A CA 1.715 53.613 52.037 -0.231 0.000 0.644 52 A CB -0.651 18.245 19.000 -0.173 0.000 0.805 52 A HN 0.459 nan 8.150 nan 0.000 0.449 53 G N -2.518 106.103 108.800 -0.298 0.000 3.651 53 G HA2 0.343 4.303 3.960 -0.000 0.000 0.279 53 G HA3 0.343 4.303 3.960 -0.000 0.000 0.279 53 G C -0.192 174.517 174.900 -0.318 0.000 1.024 53 G CA 0.580 45.525 45.100 -0.257 0.000 0.813 53 G HN 0.505 nan 8.290 nan 0.000 0.518 54 C N 1.394 120.443 119.300 -0.418 0.000 2.534 54 C HA 0.579 5.039 4.460 -0.000 0.000 0.309 54 C C -1.705 173.166 174.990 -0.198 0.000 1.072 54 C CA -1.858 56.944 59.018 -0.360 0.000 1.441 54 C CB 1.394 28.736 27.740 -0.663 0.000 1.906 54 C HN 0.153 nan 8.230 nan 0.000 0.429 55 P HA -0.106 nan 4.420 nan 0.000 0.222 55 P C 1.299 178.589 177.300 -0.017 0.000 1.147 55 P CA 1.341 64.401 63.100 -0.068 0.000 0.790 55 P CB 0.188 31.856 31.700 -0.053 0.000 0.780 56 E N -1.003 119.212 120.200 0.025 0.000 2.076 56 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 56 E C 1.956 178.625 176.600 0.115 0.000 0.979 56 E CA 0.976 57.430 56.400 0.091 0.000 0.807 56 E CB -1.383 28.411 29.700 0.157 0.000 0.761 56 E HN 0.254 nan 8.360 nan 0.000 0.454 57 C N 1.239 120.622 119.300 0.137 0.000 2.435 57 C HA 0.040 4.500 4.460 -0.000 0.000 0.279 57 C C 2.759 177.780 174.990 0.053 0.000 1.321 57 C CA 0.229 59.330 59.018 0.139 0.000 1.752 57 C CB -0.940 26.913 27.740 0.188 0.000 1.959 57 C HN 0.389 nan 8.230 nan 0.000 0.500 58 R N 0.579 121.058 120.500 -0.034 0.000 2.091 58 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 58 R C 2.447 178.758 176.300 0.017 0.000 1.136 58 R CA 1.737 57.811 56.100 -0.043 0.000 0.959 58 R CB -0.713 29.541 30.300 -0.077 0.000 0.856 58 R HN 0.634 nan 8.270 nan 0.000 0.437 59 G N 0.210 109.027 108.800 0.028 0.000 2.422 59 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 59 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 59 G C 1.487 176.427 174.900 0.066 0.000 1.140 59 G CA 0.751 45.876 45.100 0.042 0.000 0.775 59 G HN 0.417 nan 8.290 nan 0.000 0.545 60 A N 0.731 123.605 122.820 0.089 0.000 1.877 60 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 60 A C 2.721 180.382 177.584 0.129 0.000 1.186 60 A CA 2.617 54.721 52.037 0.111 0.000 0.620 60 A CB -0.913 18.171 19.000 0.140 0.000 0.822 60 A HN 0.881 nan 8.150 nan 0.000 0.443 61 V N -2.639 117.371 119.914 0.159 0.000 2.515 61 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 61 V C 2.154 178.332 176.094 0.141 0.000 1.058 61 V CA 2.617 65.036 62.300 0.198 0.000 1.064 61 V CB -1.898 30.094 31.823 0.281 0.000 0.675 61 V HN 0.415 nan 8.190 nan 0.000 0.461 62 T N 0.563 115.177 114.554 0.100 0.000 2.788 62 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 62 T C 1.783 176.521 174.700 0.065 0.000 1.044 62 T CA 2.095 64.240 62.100 0.074 0.000 1.139 62 T CB -0.350 68.548 68.868 0.051 0.000 0.867 62 T HN 0.697 nan 8.240 nan 0.000 0.454 63 E N 0.523 120.762 120.200 0.066 0.000 2.150 63 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 63 E C 1.703 178.337 176.600 0.056 0.000 0.985 63 E CA 0.688 57.121 56.400 0.055 0.000 0.814 63 E CB -0.085 29.647 29.700 0.054 0.000 0.752 63 E HN 0.445 nan 8.360 nan 0.000 0.466 64 L N 0.469 121.735 121.223 0.071 0.000 2.607 64 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 64 L C 2.224 179.131 176.870 0.061 0.000 1.123 64 L CA -0.148 54.732 54.840 0.066 0.000 0.890 64 L CB -0.067 42.039 42.059 0.079 0.000 1.103 64 L HN 0.357 nan 8.230 nan 0.000 0.468 65 C N -1.696 117.644 119.300 0.066 0.000 2.522 65 C HA 0.155 4.615 4.460 -0.000 0.000 0.271 65 C C 2.270 177.282 174.990 0.037 0.000 1.425 65 C CA 0.140 59.194 59.018 0.059 0.000 1.751 65 C CB -1.595 26.188 27.740 0.070 0.000 1.775 65 C HN 0.482 nan 8.230 nan 0.000 0.557 66 G N 0.641 109.461 108.800 0.032 0.000 2.985 66 G HA2 0.217 4.177 3.960 -0.000 0.000 0.209 66 G HA3 0.217 4.177 3.960 -0.000 0.000 0.209 66 G C 1.345 176.255 174.900 0.017 0.000 1.165 66 G CA 0.931 46.045 45.100 0.022 0.000 0.776 66 G HN 0.474 nan 8.290 nan 0.000 0.541 67 V N 1.402 121.328 119.914 0.020 0.000 2.331 67 V HA -0.007 4.113 4.120 -0.000 0.000 0.242 67 V C 0.152 176.249 176.094 0.006 0.000 1.034 67 V CA 1.311 63.620 62.300 0.014 0.000 1.027 67 V CB -0.673 31.161 31.823 0.018 0.000 0.667 67 V HN 0.160 nan 8.190 nan 0.000 0.457 68 P HA -0.205 nan 4.420 nan 0.000 0.216 68 P C 1.689 178.986 177.300 -0.005 0.000 1.150 68 P CA 2.181 65.277 63.100 -0.007 0.000 0.843 68 P CB -0.173 31.518 31.700 -0.015 0.000 0.787 69 A N -0.694 122.126 122.820 -0.000 0.000 1.917 69 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 69 A C 2.238 179.822 177.584 0.001 0.000 1.182 69 A CA 1.730 53.767 52.037 0.001 0.000 0.633 69 A CB -1.662 17.340 19.000 0.005 0.000 0.819 69 A HN 0.160 nan 8.150 nan 0.000 0.448 70 L N -1.399 119.826 121.223 0.002 0.000 2.131 70 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 70 L C 2.325 179.195 176.870 -0.001 0.000 1.087 70 L CA 0.243 55.085 54.840 0.002 0.000 0.767 70 L CB -0.408 41.654 42.059 0.004 0.000 0.917 70 L HN 0.252 nan 8.230 nan 0.000 0.441 71 L N 0.177 121.399 121.223 -0.002 0.000 2.079 71 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 71 L C 2.884 179.751 176.870 -0.006 0.000 1.081 71 L CA 2.147 56.984 54.840 -0.005 0.000 0.752 71 L CB -1.126 40.929 42.059 -0.007 0.000 0.896 71 L HN 0.400 nan 8.230 nan 0.000 0.433 72 S N -1.719 113.977 115.700 -0.006 0.000 2.474 72 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 72 S C 1.720 176.316 174.600 -0.005 0.000 0.997 72 S CA 0.593 58.788 58.200 -0.007 0.000 0.949 72 S CB -0.455 62.741 63.200 -0.008 0.000 0.766 72 S HN 0.559 nan 8.310 nan 0.000 0.517 73 Q N 0.304 120.102 119.800 -0.004 0.000 2.297 73 Q HA 0.090 4.430 4.340 -0.000 0.000 0.208 73 Q C 0.297 176.295 176.000 -0.004 0.000 0.981 73 Q CA 0.749 56.550 55.803 -0.003 0.000 0.876 73 Q CB -0.274 28.463 28.738 -0.002 0.000 0.921 73 Q HN 0.611 nan 8.270 nan 0.000 0.446 74 L N 0.367 121.587 121.223 -0.004 0.000 2.303 74 L HA 0.343 4.683 4.340 -0.000 0.000 0.266 74 L C -0.622 176.244 176.870 -0.006 0.000 1.011 74 L CA -1.191 53.646 54.840 -0.005 0.000 0.818 74 L CB 1.649 43.705 42.059 -0.005 0.000 1.326 74 L HN 0.024 nan 8.230 nan 0.000 0.435 75 D N -1.809 118.587 120.400 -0.006 0.000 2.392 75 D HA 0.309 4.949 4.640 -0.000 0.000 0.246 75 D C 0.670 176.965 176.300 -0.008 0.000 1.013 75 D CA -0.954 53.042 54.000 -0.007 0.000 0.993 75 D CB 0.903 41.699 40.800 -0.007 0.000 1.219 75 D HN 0.479 nan 8.370 nan 0.000 0.538 76 R N 0.233 120.728 120.500 -0.009 0.000 2.159 76 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 76 R C 0.237 176.532 176.300 -0.008 0.000 1.131 76 R CA 1.057 57.152 56.100 -0.009 0.000 0.982 76 R CB -0.607 29.687 30.300 -0.010 0.000 0.868 76 R HN 0.365 nan 8.270 nan 0.000 0.453 77 D N 1.601 121.997 120.400 -0.007 0.000 2.075 77 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 77 D C 1.805 178.102 176.300 -0.006 0.000 0.985 77 D CA 1.364 55.361 54.000 -0.006 0.000 0.834 77 D CB -0.354 40.443 40.800 -0.005 0.000 0.987 77 D HN 0.370 nan 8.370 nan 0.000 0.452 78 E N 0.233 120.430 120.200 -0.005 0.000 2.114 78 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 78 E C 2.206 178.803 176.600 -0.005 0.000 1.008 78 E CA 0.881 57.279 56.400 -0.005 0.000 0.810 78 E CB 0.036 29.733 29.700 -0.004 0.000 0.739 78 E HN 0.070 nan 8.360 nan 0.000 0.456 79 V N 0.960 120.870 119.914 -0.006 0.000 2.255 79 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 79 V C 2.299 178.389 176.094 -0.006 0.000 1.038 79 V CA 1.758 64.054 62.300 -0.006 0.000 1.008 79 V CB -0.792 31.026 31.823 -0.008 0.000 0.645 79 V HN 0.355 nan 8.190 nan 0.000 0.449 80 A N 0.085 122.900 122.820 -0.007 0.000 1.986 80 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 80 A C 2.389 179.970 177.584 -0.006 0.000 1.171 80 A CA 2.313 54.345 52.037 -0.007 0.000 0.640 80 A CB -0.812 18.184 19.000 -0.007 0.000 0.811 80 A HN 0.617 nan 8.150 nan 0.000 0.451 81 A N -0.062 122.754 122.820 -0.005 0.000 1.908 81 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 81 A C 2.083 179.665 177.584 -0.004 0.000 1.181 81 A CA 1.554 53.589 52.037 -0.004 0.000 0.627 81 A CB -0.613 18.385 19.000 -0.004 0.000 0.818 81 A HN 0.517 nan 8.150 nan 0.000 0.445 82 I N 0.142 120.710 120.570 -0.004 0.000 2.335 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 82 I C 1.156 177.271 176.117 -0.004 0.000 1.129 82 I CA 0.538 61.835 61.300 -0.004 0.000 1.402 82 I CB -0.227 37.770 38.000 -0.004 0.000 1.069 82 I HN 0.191 nan 8.210 nan 0.000 0.424 83 S N 0.000 115.697 115.700 -0.005 0.000 2.498 83 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 83 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 83 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 83 S HN 0.000 nan 8.310 nan 0.000 0.517