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 1omw_1_G DATA FIRST_RESID 8 DATA SEQUENCE SIAQARKLVE QLKMEANIDR IKVSKAAADL MAYCEAHAKE DPLLTPVPAS DATA SEQUENCE ENPFREKKFF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.599 174.600 -0.001 0.000 1.055 8 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 8 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 9 I N 2.403 122.972 120.570 -0.001 0.000 2.272 9 I HA 0.239 4.409 4.170 0.000 0.000 0.235 9 I C 2.877 178.993 176.117 -0.001 0.000 1.071 9 I CA 0.941 62.240 61.300 -0.001 0.000 1.374 9 I CB -0.872 37.128 38.000 -0.001 0.000 1.121 9 I HN 0.334 nan 8.210 nan 0.000 0.420 10 A N 0.529 123.348 122.820 -0.001 0.000 2.093 10 A HA -0.301 4.019 4.320 0.000 0.000 0.222 10 A C 2.239 179.822 177.584 -0.001 0.000 1.162 10 A CA 2.420 54.456 52.037 -0.001 0.000 0.655 10 A CB -0.744 18.255 19.000 -0.001 0.000 0.805 10 A HN 0.602 nan 8.150 nan 0.000 0.461 11 Q N -0.856 118.943 119.800 -0.001 0.000 2.204 11 Q HA 0.264 4.604 4.340 0.000 0.000 0.198 11 Q C 1.978 177.977 176.000 -0.002 0.000 0.946 11 Q CA 1.460 57.262 55.803 -0.002 0.000 0.859 11 Q CB -0.460 28.277 28.738 -0.002 0.000 0.946 11 Q HN 0.461 nan 8.270 nan 0.000 0.474 12 A N 0.776 123.595 122.820 -0.002 0.000 1.933 12 A HA -0.181 4.139 4.320 0.000 0.000 0.218 12 A C 2.084 179.667 177.584 -0.002 0.000 1.175 12 A CA 1.446 53.482 52.037 -0.002 0.000 0.628 12 A CB -0.511 18.488 19.000 -0.002 0.000 0.814 12 A HN 0.406 nan 8.150 nan 0.000 0.444 13 R N -0.216 120.284 120.500 -0.002 0.000 2.119 13 R HA -0.195 4.146 4.340 0.000 0.000 0.246 13 R C 2.220 178.519 176.300 -0.002 0.000 1.146 13 R CA 2.069 58.168 56.100 -0.002 0.000 0.962 13 R CB -0.274 30.025 30.300 -0.001 0.000 0.863 13 R HN 0.560 nan 8.270 nan 0.000 0.442 14 K N 0.230 120.629 120.400 -0.002 0.000 2.002 14 K HA -0.169 4.151 4.320 0.000 0.000 0.209 14 K C 2.027 178.625 176.600 -0.002 0.000 1.048 14 K CA 1.358 57.644 56.287 -0.002 0.000 0.930 14 K CB -0.357 32.141 32.500 -0.002 0.000 0.714 14 K HN 0.053 nan 8.250 nan 0.000 0.438 15 L N 1.110 122.332 121.223 -0.002 0.000 2.129 15 L HA -0.198 4.142 4.340 0.000 0.000 0.212 15 L C 1.856 178.724 176.870 -0.002 0.000 1.087 15 L CA 1.492 56.330 54.840 -0.002 0.000 0.757 15 L CB -0.196 41.861 42.059 -0.002 0.000 0.896 15 L HN -0.051 nan 8.230 nan 0.000 0.434 16 V N -0.390 119.522 119.914 -0.002 0.000 2.249 16 V HA -0.205 3.915 4.120 0.000 0.000 0.239 16 V C 2.338 178.431 176.094 -0.002 0.000 1.038 16 V CA 1.848 64.147 62.300 -0.002 0.000 1.005 16 V CB -0.482 31.340 31.823 -0.002 0.000 0.646 16 V HN 0.416 nan 8.190 nan 0.000 0.455 17 E N -0.293 119.906 120.200 -0.002 0.000 2.463 17 E HA -0.257 4.093 4.350 0.000 0.000 0.201 17 E C 1.995 178.594 176.600 -0.002 0.000 1.045 17 E CA 0.838 57.237 56.400 -0.002 0.000 0.872 17 E CB 0.013 29.712 29.700 -0.002 0.000 0.797 17 E HN 0.612 nan 8.360 nan 0.000 0.538 18 Q N 0.300 120.099 119.800 -0.002 0.000 2.165 18 Q HA -0.035 4.305 4.340 0.000 0.000 0.197 18 Q C 1.707 177.705 176.000 -0.003 0.000 0.952 18 Q CA 1.085 56.886 55.803 -0.003 0.000 0.848 18 Q CB -0.107 28.629 28.738 -0.003 0.000 0.931 18 Q HN 0.309 nan 8.270 nan 0.000 0.470 19 L N 0.431 121.653 121.223 -0.003 0.000 2.201 19 L HA -0.055 4.285 4.340 0.000 0.000 0.212 19 L C 2.510 179.379 176.870 -0.003 0.000 1.105 19 L CA 1.133 55.971 54.840 -0.003 0.000 0.775 19 L CB -0.454 41.603 42.059 -0.003 0.000 0.913 19 L HN 0.235 nan 8.230 nan 0.000 0.440 20 K N -0.124 120.274 120.400 -0.002 0.000 2.074 20 K HA -0.232 4.088 4.320 0.000 0.000 0.209 20 K C 2.168 178.767 176.600 -0.002 0.000 1.048 20 K CA 1.489 57.775 56.287 -0.002 0.000 0.926 20 K CB 0.084 32.583 32.500 -0.002 0.000 0.713 20 K HN 0.162 nan 8.250 nan 0.000 0.444 21 M N 0.690 120.288 119.600 -0.003 0.000 2.101 21 M HA -0.140 4.340 4.480 0.000 0.000 0.259 21 M C 1.916 178.214 176.300 -0.003 0.000 1.083 21 M CA 1.651 56.949 55.300 -0.003 0.000 1.114 21 M CB -1.413 31.185 32.600 -0.003 0.000 1.281 21 M HN 0.132 nan 8.290 nan 0.000 0.422 22 E N 0.586 120.784 120.200 -0.004 0.000 2.136 22 E HA -0.232 4.118 4.350 0.000 0.000 0.208 22 E C 1.890 178.488 176.600 -0.004 0.000 1.035 22 E CA 1.793 58.191 56.400 -0.004 0.000 0.838 22 E CB -0.309 29.388 29.700 -0.004 0.000 0.748 22 E HN 0.583 nan 8.360 nan 0.000 0.459 23 A N 1.022 123.840 122.820 -0.003 0.000 2.119 23 A HA -0.063 4.257 4.320 0.000 0.000 0.216 23 A C 1.322 178.904 177.584 -0.003 0.000 1.152 23 A CA 0.533 52.568 52.037 -0.003 0.000 0.708 23 A CB 0.041 19.040 19.000 -0.003 0.000 0.805 23 A HN 0.081 nan 8.150 nan 0.000 0.460 24 N N 1.026 119.725 118.700 -0.003 0.000 2.484 24 N HA 0.190 4.930 4.740 0.000 0.000 0.245 24 N C -0.028 175.481 175.510 -0.003 0.000 1.184 24 N CA 0.092 53.141 53.050 -0.002 0.000 0.884 24 N CB -0.180 38.306 38.487 -0.002 0.000 1.182 24 N HN 0.752 nan 8.380 nan 0.000 0.493 25 I N -2.103 118.465 120.570 -0.003 0.000 2.676 25 I HA 0.414 4.584 4.170 0.000 0.000 0.309 25 I C -0.115 176.000 176.117 -0.003 0.000 0.990 25 I CA -1.116 60.181 61.300 -0.004 0.000 1.168 25 I CB 1.254 39.251 38.000 -0.005 0.000 1.343 25 I HN -0.153 nan 8.210 nan 0.000 0.482 26 D N 4.116 124.515 120.400 -0.003 0.000 2.347 26 D HA 0.316 4.956 4.640 0.000 0.000 0.235 26 D C -0.329 175.969 176.300 -0.003 0.000 1.149 26 D CA -0.376 53.622 54.000 -0.002 0.000 0.850 26 D CB 1.055 41.855 40.800 -0.002 0.000 1.061 26 D HN 0.574 nan 8.370 nan 0.000 0.487 27 R N 1.985 122.483 120.500 -0.003 0.000 2.541 27 R HA 0.703 5.043 4.340 0.000 0.000 0.254 27 R C 0.134 176.433 176.300 -0.002 0.000 1.130 27 R CA -0.923 55.175 56.100 -0.003 0.000 1.152 27 R CB 1.228 31.526 30.300 -0.003 0.000 1.222 27 R HN 0.443 nan 8.270 nan 0.000 0.579 28 I N 0.158 120.727 120.570 -0.002 0.000 3.145 28 I HA 0.295 4.465 4.170 0.000 0.000 0.313 28 I C -0.599 175.518 176.117 -0.001 0.000 1.122 28 I CA -1.045 60.254 61.300 -0.001 0.000 0.987 28 I CB 2.540 40.538 38.000 -0.002 0.000 1.236 28 I HN 0.330 nan 8.210 nan 0.000 0.453 29 K N 1.602 122.002 120.400 0.000 0.000 2.174 29 K HA 0.264 4.584 4.320 0.000 0.000 0.275 29 K C 0.682 177.282 176.600 0.001 0.000 1.015 29 K CA -0.491 55.796 56.287 0.001 0.000 0.933 29 K CB 1.985 34.486 32.500 0.002 0.000 1.025 29 K HN 0.308 nan 8.250 nan 0.000 0.463 30 V N 1.771 121.685 119.914 -0.000 0.000 2.380 30 V HA -0.315 3.805 4.120 0.000 0.000 0.251 30 V C 2.431 178.526 176.094 0.002 0.000 1.063 30 V CA 2.493 64.792 62.300 -0.000 0.000 1.055 30 V CB -0.665 31.157 31.823 -0.001 0.000 0.657 30 V HN 1.000 nan 8.190 nan 0.000 0.455 31 S N 0.480 116.182 115.700 0.003 0.000 2.356 31 S HA -0.287 4.183 4.470 0.000 0.000 0.223 31 S C 1.939 176.543 174.600 0.007 0.000 1.032 31 S CA 1.671 59.874 58.200 0.005 0.000 1.005 31 S CB -0.459 62.744 63.200 0.005 0.000 0.867 31 S HN 0.629 nan 8.310 nan 0.000 0.449 32 K N 2.188 122.592 120.400 0.006 0.000 2.032 32 K HA 0.082 4.402 4.320 0.000 0.000 0.209 32 K C 2.571 179.176 176.600 0.008 0.000 1.048 32 K CA 1.322 57.614 56.287 0.008 0.000 0.927 32 K CB -0.766 31.738 32.500 0.007 0.000 0.712 32 K HN 0.499 nan 8.250 nan 0.000 0.441 33 A N 1.429 124.251 122.820 0.004 0.000 1.908 33 A HA -0.159 4.161 4.320 0.000 0.000 0.218 33 A C 2.397 179.983 177.584 0.004 0.000 1.181 33 A CA 2.044 54.082 52.037 0.001 0.000 0.627 33 A CB -0.874 18.123 19.000 -0.004 0.000 0.818 33 A HN 0.351 nan 8.150 nan 0.000 0.445 34 A N -0.424 122.400 122.820 0.006 0.000 1.897 34 A HA 0.284 4.604 4.320 0.000 0.000 0.215 34 A C 2.477 180.072 177.584 0.018 0.000 1.181 34 A CA 1.713 53.756 52.037 0.010 0.000 0.620 34 A CB -0.957 18.048 19.000 0.008 0.000 0.821 34 A HN 1.066 nan 8.150 nan 0.000 0.443 35 A N 0.012 122.843 122.820 0.019 0.000 1.978 35 A HA -0.183 4.137 4.320 0.000 0.000 0.220 35 A C 1.711 179.317 177.584 0.036 0.000 1.170 35 A CA 2.065 54.117 52.037 0.025 0.000 0.636 35 A CB -0.510 18.502 19.000 0.021 0.000 0.810 35 A HN 0.456 nan 8.150 nan 0.000 0.448 36 D N -0.145 120.275 120.400 0.034 0.000 2.120 36 D HA -0.034 4.606 4.640 0.000 0.000 0.202 36 D C 2.044 178.387 176.300 0.072 0.000 0.972 36 D CA 0.744 54.773 54.000 0.048 0.000 0.837 36 D CB -0.279 40.539 40.800 0.031 0.000 0.989 36 D HN 0.396 nan 8.370 nan 0.000 0.469 37 L N 0.284 121.536 121.223 0.048 0.000 1.971 37 L HA -0.218 4.122 4.340 0.000 0.000 0.215 37 L C 2.569 179.502 176.870 0.105 0.000 1.072 37 L CA 1.233 56.109 54.840 0.061 0.000 0.758 37 L CB -0.595 41.477 42.059 0.023 0.000 0.889 37 L HN 0.134 nan 8.230 nan 0.000 0.433 38 M N -0.348 119.293 119.600 0.069 0.000 2.144 38 M HA -0.232 4.248 4.480 0.000 0.000 0.260 38 M C 2.208 178.552 176.300 0.074 0.000 1.067 38 M CA 2.140 57.477 55.300 0.062 0.000 1.095 38 M CB -0.130 32.494 32.600 0.040 0.000 1.365 38 M HN 0.346 nan 8.290 nan 0.000 0.406 39 A N -1.219 121.651 122.820 0.083 0.000 1.970 39 A HA -0.168 4.152 4.320 0.000 0.000 0.216 39 A C 1.813 179.468 177.584 0.118 0.000 1.170 39 A CA 0.794 52.880 52.037 0.081 0.000 0.645 39 A CB -0.931 18.110 19.000 0.069 0.000 0.816 39 A HN 0.662 nan 8.150 nan 0.000 0.447 40 Y N 0.368 120.696 120.300 0.047 0.000 2.070 40 Y HA -0.358 4.192 4.550 0.000 0.000 0.280 40 Y C 2.699 178.651 175.900 0.086 0.000 1.148 40 Y CA 2.050 60.186 58.100 0.059 0.000 1.125 40 Y CB -0.748 37.691 38.460 -0.035 0.000 0.975 40 Y HN 0.395 nan 8.280 nan 0.000 0.492 41 C N 0.422 119.834 119.300 0.188 0.000 2.385 41 C HA -0.272 4.188 4.460 0.000 0.000 0.275 41 C C 2.687 177.702 174.990 0.041 0.000 1.207 41 C CA 1.716 60.797 59.018 0.104 0.000 1.760 41 C CB -1.310 26.489 27.740 0.097 0.000 2.051 41 C HN 0.685 nan 8.230 nan 0.000 0.467 42 E N 0.715 120.937 120.200 0.037 0.000 2.085 42 E HA -0.209 4.141 4.350 0.000 0.000 0.194 42 E C 2.184 178.772 176.600 -0.020 0.000 0.994 42 E CA 1.458 57.865 56.400 0.012 0.000 0.801 42 E CB -0.181 29.529 29.700 0.016 0.000 0.743 42 E HN 0.634 nan 8.360 nan 0.000 0.453 43 A N -0.157 122.644 122.820 -0.033 0.000 2.066 43 A HA -0.094 4.226 4.320 0.000 0.000 0.218 43 A C 1.375 178.816 177.584 -0.238 0.000 1.157 43 A CA 0.884 52.853 52.037 -0.112 0.000 0.670 43 A CB -0.197 18.746 19.000 -0.095 0.000 0.804 43 A HN 0.351 nan 8.150 nan 0.000 0.453 44 H N -1.800 117.127 119.070 -0.239 0.000 2.581 44 H HA 0.421 4.977 4.556 0.000 0.000 0.275 44 H C 1.616 176.877 175.328 -0.113 0.000 1.126 44 H CA 0.520 56.433 56.048 -0.224 0.000 1.097 44 H CB 0.544 30.063 29.762 -0.405 0.000 1.626 44 H HN 0.524 nan 8.280 nan 0.000 0.565 45 A N 0.984 123.806 122.820 0.003 0.000 1.984 45 A HA -0.064 4.256 4.320 0.000 0.000 0.214 45 A C 2.095 179.678 177.584 -0.002 0.000 1.173 45 A CA 0.483 52.527 52.037 0.012 0.000 0.673 45 A CB 0.084 19.090 19.000 0.010 0.000 0.830 45 A HN 0.139 nan 8.150 nan 0.000 0.453 46 K N 0.543 120.928 120.400 -0.025 0.000 2.173 46 K HA -0.204 4.116 4.320 0.000 0.000 0.207 46 K C 1.583 178.174 176.600 -0.016 0.000 1.046 46 K CA 1.995 58.266 56.287 -0.027 0.000 0.929 46 K CB -0.187 32.285 32.500 -0.048 0.000 0.720 46 K HN 0.563 nan 8.250 nan 0.000 0.453 47 E N 0.342 120.535 120.200 -0.011 0.000 2.250 47 E HA -0.031 4.319 4.350 0.000 0.000 0.192 47 E C -0.098 176.520 176.600 0.029 0.000 0.986 47 E CA 0.236 56.642 56.400 0.009 0.000 0.849 47 E CB 0.220 29.932 29.700 0.020 0.000 0.797 47 E HN 0.156 nan 8.360 nan 0.000 0.482 48 D N 0.612 121.032 120.400 0.035 0.000 2.383 48 D HA 0.020 4.660 4.640 0.000 0.000 0.245 48 D C -1.922 174.394 176.300 0.027 0.000 1.263 48 D CA -2.032 51.991 54.000 0.039 0.000 0.936 48 D CB 0.993 41.820 40.800 0.045 0.000 1.053 48 D HN -0.078 nan 8.370 nan 0.000 0.507 49 P HA -0.050 nan 4.420 nan 0.000 0.225 49 P C 1.375 178.687 177.300 0.020 0.000 1.148 49 P CA 0.659 63.774 63.100 0.025 0.000 0.779 49 P CB 0.268 31.988 31.700 0.034 0.000 0.780 50 L N -2.074 119.159 121.223 0.017 0.000 2.492 50 L HA 0.014 4.354 4.340 0.000 0.000 0.223 50 L C 1.765 178.641 176.870 0.010 0.000 1.132 50 L CA 0.796 55.642 54.840 0.010 0.000 0.850 50 L CB -0.325 41.737 42.059 0.004 0.000 0.966 50 L HN 0.065 nan 8.230 nan 0.000 0.454 51 L N -1.993 119.238 121.223 0.014 0.000 2.577 51 L HA 0.162 4.502 4.340 0.000 0.000 0.225 51 L C 0.338 177.214 176.870 0.010 0.000 1.053 51 L CA 0.336 55.184 54.840 0.012 0.000 0.866 51 L CB 0.401 42.469 42.059 0.015 0.000 1.132 51 L HN -0.058 nan 8.230 nan 0.000 0.486 52 T N 1.618 116.178 114.554 0.010 0.000 3.064 52 T HA 0.352 4.702 4.350 0.000 0.000 0.367 52 T C -2.433 172.271 174.700 0.008 0.000 1.202 52 T CA -1.052 61.052 62.100 0.007 0.000 1.133 52 T CB 1.448 70.319 68.868 0.004 0.000 1.074 52 T HN -0.193 nan 8.240 nan 0.000 0.519 53 P HA 0.123 nan 4.420 nan 0.000 0.266 53 P C -0.147 177.156 177.300 0.006 0.000 1.193 53 P CA -0.342 62.764 63.100 0.009 0.000 0.770 53 P CB 0.487 32.191 31.700 0.007 0.000 0.836 54 V N 0.558 120.476 119.914 0.008 0.000 2.994 54 V HA 0.702 4.822 4.120 0.000 0.000 0.318 54 V C -2.493 173.596 176.094 -0.009 0.000 1.085 54 V CA -2.674 59.626 62.300 -0.001 0.000 0.998 54 V CB 0.615 32.438 31.823 0.001 0.000 1.063 54 V HN 0.327 nan 8.190 nan 0.000 0.447 55 P HA 0.278 nan 4.420 nan 0.000 0.267 55 P C 0.657 177.933 177.300 -0.039 0.000 1.200 55 P CA 0.548 63.630 63.100 -0.031 0.000 0.772 55 P CB 0.848 32.523 31.700 -0.042 0.000 0.855 56 A N 2.161 124.959 122.820 -0.038 0.000 1.930 56 A HA -0.149 4.171 4.320 0.000 0.000 0.217 56 A C 2.175 179.702 177.584 -0.094 0.000 1.175 56 A CA 1.828 53.839 52.037 -0.044 0.000 0.627 56 A CB -1.389 17.594 19.000 -0.027 0.000 0.815 56 A HN 0.540 nan 8.150 nan 0.000 0.443 57 S N 0.294 115.930 115.700 -0.107 0.000 2.457 57 S HA -0.340 4.130 4.470 0.000 0.000 0.269 57 S C 1.622 176.073 174.600 -0.249 0.000 1.139 57 S CA 2.356 60.455 58.200 -0.168 0.000 1.176 57 S CB -0.521 62.599 63.200 -0.133 0.000 1.088 57 S HN 0.823 nan 8.310 nan 0.000 0.443 58 E N 0.402 120.493 120.200 -0.181 0.000 2.340 58 E HA 0.109 4.459 4.350 0.000 0.000 0.194 58 E C 0.533 177.060 176.600 -0.123 0.000 0.996 58 E CA -0.250 56.041 56.400 -0.182 0.000 0.869 58 E CB -0.010 29.626 29.700 -0.106 0.000 0.835 58 E HN 0.274 nan 8.360 nan 0.000 0.493 59 N N 1.930 120.586 118.700 -0.072 0.000 2.405 59 N HA 0.021 4.761 4.740 0.000 0.000 0.260 59 N C -2.001 173.484 175.510 -0.042 0.000 1.152 59 N CA -1.501 51.550 53.050 0.002 0.000 0.948 59 N CB 1.136 39.652 38.487 0.049 0.000 1.111 59 N HN -0.137 nan 8.380 nan 0.000 0.485 60 P HA -0.074 nan 4.420 nan 0.000 0.218 60 P C 0.330 177.357 177.300 -0.455 0.000 1.148 60 P CA 1.275 64.257 63.100 -0.197 0.000 0.822 60 P CB 0.038 31.503 31.700 -0.392 0.000 0.784 61 F N -1.714 118.276 119.950 0.066 0.000 2.773 61 F HA 0.228 4.755 4.527 0.000 0.000 0.304 61 F C 2.032 177.851 175.800 0.031 0.000 1.129 61 F CA 0.206 58.232 58.000 0.044 0.000 1.378 61 F CB -0.151 38.864 39.000 0.026 0.000 1.095 61 F HN -0.175 nan 8.300 nan 0.000 0.565 62 R N -0.249 120.299 120.500 0.079 0.000 3.007 62 R HA 0.207 4.547 4.340 0.000 0.000 0.162 62 R C 0.840 177.142 176.300 0.002 0.000 1.083 62 R CA 0.112 56.240 56.100 0.047 0.000 1.093 62 R CB 0.167 30.495 30.300 0.046 0.000 1.305 62 R HN 0.101 nan 8.270 nan 0.000 0.511 63 E N 0.630 120.810 120.200 -0.034 0.000 2.810 63 E HA 0.142 4.492 4.350 0.000 0.000 0.214 63 E C -0.803 175.725 176.600 -0.121 0.000 0.980 63 E CA -0.105 56.262 56.400 -0.056 0.000 1.159 63 E CB 1.322 30.992 29.700 -0.050 0.000 1.047 63 E HN -0.022 nan 8.360 nan 0.000 0.484 64 K N 1.032 121.331 120.400 -0.167 0.000 2.295 64 K HA 0.125 4.445 4.320 0.000 0.000 0.270 64 K C 0.607 177.008 176.600 -0.331 0.000 1.011 64 K CA 0.393 56.457 56.287 -0.371 0.000 0.953 64 K CB 0.749 32.932 32.500 -0.529 0.000 0.956 64 K HN -0.115 nan 8.250 nan 0.000 0.477 65 K N 2.035 122.142 120.400 -0.487 0.000 2.494 65 K HA 0.101 4.421 4.320 0.000 0.000 0.201 65 K C -0.264 176.162 176.600 -0.290 0.000 1.338 65 K CA -0.177 55.968 56.287 -0.237 0.000 0.935 65 K CB 0.162 32.599 32.500 -0.104 0.000 1.514 65 K HN 0.536 nan 8.250 nan 0.000 0.490 66 F N 1.338 121.029 119.950 -0.431 0.000 2.427 66 F HA 0.543 5.070 4.527 0.000 0.000 0.352 66 F C -0.551 174.855 175.800 -0.656 0.000 1.100 66 F CA -1.144 56.648 58.000 -0.346 0.000 1.191 66 F CB 0.146 39.043 39.000 -0.172 0.000 1.128 66 F HN -0.194 nan 8.300 nan 0.000 0.533 67 F N 0.000 120.123 119.950 0.289 0.000 2.286 67 F HA 0.000 4.527 4.527 0.000 0.000 0.279 67 F CA 0.000 58.115 58.000 0.192 0.000 1.383 67 F CB 0.000 39.034 39.000 0.056 0.000 1.145 67 F HN 0.000 nan 8.300 nan 0.000 0.574