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 3cik_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 2.877 123.447 120.570 -0.001 0.000 2.546 9 I HA -0.009 4.161 4.170 0.000 0.000 0.255 9 I C 2.534 178.650 176.117 -0.001 0.000 1.163 9 I CA 1.198 62.497 61.300 -0.001 0.000 1.457 9 I CB -0.359 37.640 38.000 -0.001 0.000 1.092 9 I HN 0.448 nan 8.210 nan 0.000 0.434 10 A N 0.738 123.557 122.820 -0.001 0.000 1.858 10 A HA -0.245 4.075 4.320 0.000 0.000 0.216 10 A C 2.152 179.735 177.584 -0.001 0.000 1.190 10 A CA 1.508 53.544 52.037 -0.001 0.000 0.617 10 A CB -0.612 18.388 19.000 -0.001 0.000 0.827 10 A HN 0.461 nan 8.150 nan 0.000 0.443 11 Q N -0.856 118.943 119.800 -0.002 0.000 2.482 11 Q HA 0.245 4.585 4.340 0.000 0.000 0.209 11 Q C 1.806 177.805 176.000 -0.002 0.000 0.961 11 Q CA 0.574 56.376 55.803 -0.002 0.000 0.945 11 Q CB -0.112 28.625 28.738 -0.002 0.000 1.012 11 Q HN 0.678 nan 8.270 nan 0.000 0.515 12 A N 0.353 123.172 122.820 -0.002 0.000 2.115 12 A HA 0.053 4.373 4.320 0.000 0.000 0.211 12 A C 1.822 179.405 177.584 -0.002 0.000 1.169 12 A CA 0.137 52.173 52.037 -0.002 0.000 0.787 12 A CB 0.178 19.177 19.000 -0.001 0.000 0.858 12 A HN 0.103 nan 8.150 nan 0.000 0.474 13 R N -0.185 120.314 120.500 -0.001 0.000 2.153 13 R HA 0.022 4.362 4.340 0.000 0.000 0.218 13 R C 2.119 178.418 176.300 -0.002 0.000 1.072 13 R CA 1.156 57.255 56.100 -0.001 0.000 0.990 13 R CB -0.067 30.232 30.300 -0.001 0.000 0.889 13 R HN 0.439 nan 8.270 nan 0.000 0.452 14 K N 0.633 121.032 120.400 -0.002 0.000 2.103 14 K HA -0.124 4.196 4.320 0.000 0.000 0.204 14 K C 1.914 178.513 176.600 -0.002 0.000 1.052 14 K CA 0.883 57.169 56.287 -0.002 0.000 0.945 14 K CB 0.025 32.524 32.500 -0.002 0.000 0.722 14 K HN 0.038 nan 8.250 nan 0.000 0.443 15 L N 0.943 122.164 121.223 -0.002 0.000 2.005 15 L HA -0.149 4.191 4.340 0.000 0.000 0.207 15 L C 2.075 178.944 176.870 -0.002 0.000 1.072 15 L CA 1.410 56.249 54.840 -0.002 0.000 0.744 15 L CB -0.505 41.553 42.059 -0.002 0.000 0.895 15 L HN -0.083 nan 8.230 nan 0.000 0.433 16 V N -0.220 119.693 119.914 -0.002 0.000 2.332 16 V HA -0.295 3.825 4.120 0.000 0.000 0.248 16 V C 2.652 178.745 176.094 -0.002 0.000 1.055 16 V CA 1.937 64.236 62.300 -0.002 0.000 1.038 16 V CB -0.619 31.203 31.823 -0.002 0.000 0.651 16 V HN 0.553 nan 8.190 nan 0.000 0.450 17 E N 0.135 120.334 120.200 -0.002 0.000 2.077 17 E HA -0.260 4.090 4.350 0.000 0.000 0.193 17 E C 2.148 178.747 176.600 -0.002 0.000 0.989 17 E CA 1.675 58.074 56.400 -0.002 0.000 0.800 17 E CB -0.300 29.399 29.700 -0.002 0.000 0.746 17 E HN 0.607 nan 8.360 nan 0.000 0.452 18 Q N 0.054 119.853 119.800 -0.002 0.000 2.079 18 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 18 Q C 2.121 178.119 176.000 -0.003 0.000 0.974 18 Q CA 1.568 57.370 55.803 -0.003 0.000 0.840 18 Q CB -0.343 28.393 28.738 -0.003 0.000 0.898 18 Q HN 0.428 nan 8.270 nan 0.000 0.430 19 L N 0.156 121.378 121.223 -0.003 0.000 2.012 19 L HA -0.223 4.117 4.340 0.000 0.000 0.210 19 L C 2.439 179.308 176.870 -0.002 0.000 1.073 19 L CA 1.632 56.470 54.840 -0.003 0.000 0.748 19 L CB -0.493 41.565 42.059 -0.002 0.000 0.891 19 L HN 0.228 nan 8.230 nan 0.000 0.431 20 K N -0.610 119.789 120.400 -0.002 0.000 2.089 20 K HA -0.230 4.090 4.320 0.000 0.000 0.210 20 K C 2.141 178.740 176.600 -0.002 0.000 1.048 20 K CA 1.461 57.747 56.287 -0.002 0.000 0.926 20 K CB -0.171 32.328 32.500 -0.002 0.000 0.714 20 K HN 0.208 nan 8.250 nan 0.000 0.448 21 M N 0.799 120.398 119.600 -0.002 0.000 2.080 21 M HA -0.164 4.316 4.480 0.000 0.000 0.260 21 M C 1.846 178.144 176.300 -0.003 0.000 1.068 21 M CA 1.718 57.016 55.300 -0.003 0.000 1.109 21 M CB -1.054 31.544 32.600 -0.003 0.000 1.342 21 M HN 0.164 nan 8.290 nan 0.000 0.405 22 E N 0.210 120.408 120.200 -0.003 0.000 2.106 22 E HA -0.081 4.269 4.350 0.000 0.000 0.192 22 E C 2.096 178.694 176.600 -0.003 0.000 0.984 22 E CA 1.157 57.555 56.400 -0.004 0.000 0.806 22 E CB -0.119 29.579 29.700 -0.004 0.000 0.750 22 E HN 0.527 nan 8.360 nan 0.000 0.458 23 A N 1.393 124.212 122.820 -0.003 0.000 1.968 23 A HA -0.138 4.182 4.320 0.000 0.000 0.217 23 A C 1.870 179.453 177.584 -0.002 0.000 1.169 23 A CA 0.911 52.946 52.037 -0.002 0.000 0.638 23 A CB -0.359 18.640 19.000 -0.002 0.000 0.812 23 A HN 0.161 nan 8.150 nan 0.000 0.446 24 N N 0.541 119.239 118.700 -0.002 0.000 2.434 24 N HA 0.058 4.798 4.740 0.000 0.000 0.196 24 N C 0.488 175.996 175.510 -0.002 0.000 1.183 24 N CA -0.011 53.037 53.050 -0.002 0.000 0.849 24 N CB -0.184 38.302 38.487 -0.002 0.000 0.992 24 N HN 0.724 nan 8.380 nan 0.000 0.460 25 I N -1.144 119.424 120.570 -0.003 0.000 2.886 25 I HA 0.281 4.451 4.170 0.000 0.000 0.299 25 I C -0.678 175.438 176.117 -0.002 0.000 1.044 25 I CA -0.765 60.534 61.300 -0.003 0.000 1.310 25 I CB 0.890 38.888 38.000 -0.004 0.000 1.441 25 I HN -0.118 nan 8.210 nan 0.000 0.578 26 D N 1.916 122.314 120.400 -0.002 0.000 2.350 26 D HA 0.647 5.287 4.640 0.000 0.000 0.238 26 D C -0.856 175.443 176.300 -0.002 0.000 0.989 26 D CA -0.873 53.126 54.000 -0.002 0.000 0.921 26 D CB 1.377 42.176 40.800 -0.001 0.000 1.297 26 D HN 0.612 nan 8.370 nan 0.000 0.490 27 R N -0.144 120.355 120.500 -0.002 0.000 2.867 27 R HA 0.686 5.026 4.340 0.000 0.000 0.268 27 R C -0.388 175.911 176.300 -0.001 0.000 1.014 27 R CA -1.181 54.918 56.100 -0.002 0.000 0.946 27 R CB 1.980 32.279 30.300 -0.002 0.000 1.208 27 R HN 0.670 nan 8.270 nan 0.000 0.477 28 I N -1.742 118.827 120.570 -0.001 0.000 2.863 28 I HA 0.501 4.671 4.170 0.000 0.000 0.311 28 I C -0.338 175.779 176.117 0.001 0.000 1.026 28 I CA -1.247 60.054 61.300 0.000 0.000 1.077 28 I CB 1.552 39.553 38.000 0.001 0.000 1.262 28 I HN 0.137 nan 8.210 nan 0.000 0.461 29 K N 2.800 123.201 120.400 0.002 0.000 2.485 29 K HA 0.067 4.387 4.320 0.000 0.000 0.277 29 K C 0.980 177.581 176.600 0.002 0.000 0.990 29 K CA -0.045 56.244 56.287 0.002 0.000 0.994 29 K CB 1.394 33.896 32.500 0.003 0.000 0.906 29 K HN 0.611 nan 8.250 nan 0.000 0.488 30 V N 2.208 122.123 119.914 0.002 0.000 2.469 30 V HA -0.292 3.828 4.120 0.000 0.000 0.251 30 V C 2.392 178.489 176.094 0.005 0.000 1.064 30 V CA 2.336 64.637 62.300 0.002 0.000 1.066 30 V CB -0.635 31.189 31.823 0.002 0.000 0.667 30 V HN 0.901 nan 8.190 nan 0.000 0.461 31 S N 0.444 116.147 115.700 0.005 0.000 2.359 31 S HA -0.350 4.120 4.470 0.000 0.000 0.224 31 S C 2.002 176.607 174.600 0.009 0.000 1.035 31 S CA 2.028 60.232 58.200 0.007 0.000 1.018 31 S CB -0.464 62.739 63.200 0.006 0.000 0.876 31 S HN 0.639 nan 8.310 nan 0.000 0.448 32 K N 1.728 122.133 120.400 0.008 0.000 2.057 32 K HA 0.101 4.421 4.320 0.000 0.000 0.206 32 K C 2.317 178.924 176.600 0.011 0.000 1.050 32 K CA 1.003 57.296 56.287 0.010 0.000 0.935 32 K CB -0.685 31.820 32.500 0.008 0.000 0.715 32 K HN 0.422 nan 8.250 nan 0.000 0.439 33 A N 1.172 123.997 122.820 0.008 0.000 1.851 33 A HA -0.147 4.173 4.320 0.000 0.000 0.216 33 A C 2.406 179.996 177.584 0.010 0.000 1.195 33 A CA 2.104 54.144 52.037 0.006 0.000 0.622 33 A CB -1.230 17.770 19.000 0.001 0.000 0.831 33 A HN 0.474 nan 8.150 nan 0.000 0.444 34 A N -0.260 122.567 122.820 0.011 0.000 1.908 34 A HA 0.082 4.402 4.320 0.000 0.000 0.218 34 A C 2.506 180.105 177.584 0.024 0.000 1.181 34 A CA 2.431 54.477 52.037 0.016 0.000 0.627 34 A CB -1.088 17.919 19.000 0.013 0.000 0.818 34 A HN 1.200 nan 8.150 nan 0.000 0.445 35 A N -0.315 122.519 122.820 0.023 0.000 1.972 35 A HA -0.163 4.157 4.320 0.000 0.000 0.219 35 A C 1.714 179.324 177.584 0.042 0.000 1.169 35 A CA 1.828 53.882 52.037 0.029 0.000 0.635 35 A CB -0.458 18.555 19.000 0.022 0.000 0.810 35 A HN 0.489 nan 8.150 nan 0.000 0.446 36 D N -0.160 120.264 120.400 0.041 0.000 2.194 36 D HA -0.024 4.616 4.640 0.000 0.000 0.204 36 D C 1.946 178.298 176.300 0.087 0.000 0.964 36 D CA 0.751 54.785 54.000 0.057 0.000 0.846 36 D CB -0.204 40.619 40.800 0.038 0.000 0.962 36 D HN 0.455 nan 8.370 nan 0.000 0.490 37 L N 0.310 121.571 121.223 0.064 0.000 2.005 37 L HA -0.071 4.269 4.340 0.000 0.000 0.207 37 L C 2.622 179.569 176.870 0.129 0.000 1.072 37 L CA 0.781 55.671 54.840 0.082 0.000 0.744 37 L CB -0.362 41.719 42.059 0.037 0.000 0.895 37 L HN -0.006 nan 8.230 nan 0.000 0.433 38 M N -0.203 119.448 119.600 0.085 0.000 2.144 38 M HA -0.270 4.210 4.480 0.000 0.000 0.260 38 M C 2.259 178.609 176.300 0.082 0.000 1.067 38 M CA 2.174 57.519 55.300 0.074 0.000 1.095 38 M CB -0.121 32.506 32.600 0.046 0.000 1.365 38 M HN 0.318 nan 8.290 nan 0.000 0.406 39 A N -0.996 121.878 122.820 0.089 0.000 1.930 39 A HA -0.212 4.108 4.320 0.000 0.000 0.217 39 A C 1.893 179.540 177.584 0.105 0.000 1.175 39 A CA 1.315 53.397 52.037 0.075 0.000 0.627 39 A CB -1.111 17.930 19.000 0.068 0.000 0.815 39 A HN 0.733 nan 8.150 nan 0.000 0.443 40 Y N 0.118 120.452 120.300 0.056 0.000 2.145 40 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 40 Y C 2.579 178.568 175.900 0.148 0.000 1.145 40 Y CA 1.790 59.961 58.100 0.118 0.000 1.148 40 Y CB -0.611 37.913 38.460 0.107 0.000 0.981 40 Y HN 0.380 nan 8.280 nan 0.000 0.507 41 C N 0.815 120.235 119.300 0.200 0.000 2.413 41 C HA -0.173 4.287 4.460 0.000 0.000 0.276 41 C C 2.568 177.554 174.990 -0.007 0.000 1.248 41 C CA 1.365 60.445 59.018 0.103 0.000 1.742 41 C CB -0.919 26.893 27.740 0.120 0.000 2.017 41 C HN 0.588 nan 8.230 nan 0.000 0.481 42 E N 0.905 121.095 120.200 -0.016 0.000 2.150 42 E HA -0.110 4.240 4.350 0.000 0.000 0.193 42 E C 2.368 178.895 176.600 -0.123 0.000 0.985 42 E CA 1.311 57.682 56.400 -0.048 0.000 0.814 42 E CB -0.414 29.269 29.700 -0.028 0.000 0.752 42 E HN 0.693 nan 8.360 nan 0.000 0.466 43 A N 1.249 123.944 122.820 -0.207 0.000 1.930 43 A HA -0.142 4.178 4.320 0.000 0.000 0.217 43 A C 1.540 178.773 177.584 -0.584 0.000 1.175 43 A CA 1.077 52.871 52.037 -0.404 0.000 0.627 43 A CB -0.385 18.315 19.000 -0.500 0.000 0.815 43 A HN 0.233 nan 8.150 nan 0.000 0.443 44 H N -1.383 117.512 119.070 -0.291 0.000 2.528 44 H HA 0.448 5.004 4.556 0.000 0.000 0.282 44 H C 1.851 177.103 175.328 -0.127 0.000 1.097 44 H CA 0.457 56.358 56.048 -0.244 0.000 1.121 44 H CB 0.091 29.614 29.762 -0.399 0.000 1.590 44 H HN 0.530 nan 8.280 nan 0.000 0.553 45 A N 1.307 124.106 122.820 -0.036 0.000 1.930 45 A HA -0.123 4.197 4.320 0.000 0.000 0.217 45 A C 2.171 179.752 177.584 -0.006 0.000 1.175 45 A CA 1.048 53.079 52.037 -0.010 0.000 0.627 45 A CB 0.028 19.017 19.000 -0.018 0.000 0.815 45 A HN 0.050 nan 8.150 nan 0.000 0.443 46 K N 0.017 120.403 120.400 -0.022 0.000 2.439 46 K HA -0.027 4.293 4.320 0.000 0.000 0.197 46 K C 1.065 177.667 176.600 0.003 0.000 1.041 46 K CA 0.995 57.275 56.287 -0.013 0.000 0.970 46 K CB -0.092 32.392 32.500 -0.026 0.000 0.773 46 K HN 0.672 nan 8.250 nan 0.000 0.479 47 E N 0.550 120.760 120.200 0.017 0.000 2.472 47 E HA -0.033 4.317 4.350 0.000 0.000 0.196 47 E C -0.163 176.460 176.600 0.038 0.000 1.033 47 E CA -0.058 56.364 56.400 0.037 0.000 0.886 47 E CB 0.367 30.111 29.700 0.073 0.000 0.944 47 E HN 0.076 nan 8.360 nan 0.000 0.492 48 D N 0.582 121.003 120.400 0.034 0.000 2.396 48 D HA 0.085 4.725 4.640 0.000 0.000 0.225 48 D C -1.996 174.321 176.300 0.028 0.000 1.121 48 D CA -2.476 51.544 54.000 0.034 0.000 0.853 48 D CB 1.431 42.253 40.800 0.036 0.000 1.043 48 D HN -0.164 nan 8.370 nan 0.000 0.500 49 P HA -0.032 nan 4.420 nan 0.000 0.222 49 P C 1.526 178.842 177.300 0.027 0.000 1.147 49 P CA 0.670 63.789 63.100 0.031 0.000 0.790 49 P CB 0.327 32.053 31.700 0.042 0.000 0.780 50 L N -2.023 119.213 121.223 0.023 0.000 2.291 50 L HA -0.072 4.268 4.340 0.000 0.000 0.214 50 L C 2.123 179.002 176.870 0.015 0.000 1.120 50 L CA 0.992 55.842 54.840 0.016 0.000 0.799 50 L CB -0.552 41.513 42.059 0.011 0.000 0.925 50 L HN 0.021 nan 8.230 nan 0.000 0.446 51 L N -1.441 119.792 121.223 0.017 0.000 2.221 51 L HA 0.075 4.415 4.340 0.000 0.000 0.202 51 L C 0.492 177.370 176.870 0.013 0.000 1.074 51 L CA 0.572 55.421 54.840 0.015 0.000 0.795 51 L CB 0.010 42.078 42.059 0.016 0.000 0.960 51 L HN 0.044 nan 8.230 nan 0.000 0.458 52 T N 2.441 117.004 114.554 0.014 0.000 3.053 52 T HA 0.305 4.655 4.350 0.000 0.000 0.363 52 T C -2.448 172.262 174.700 0.016 0.000 1.239 52 T CA -1.220 60.887 62.100 0.012 0.000 1.071 52 T CB 0.937 69.811 68.868 0.009 0.000 1.089 52 T HN -0.037 nan 8.240 nan 0.000 0.527 53 P HA 0.195 nan 4.420 nan 0.000 0.268 53 P C 0.150 177.462 177.300 0.019 0.000 1.205 53 P CA -0.323 62.789 63.100 0.021 0.000 0.771 53 P CB 0.775 32.487 31.700 0.019 0.000 0.858 54 V N 0.409 120.337 119.914 0.023 0.000 3.109 54 V HA 0.599 4.719 4.120 0.000 0.000 0.317 54 V C -2.393 173.711 176.094 0.017 0.000 1.074 54 V CA -2.670 59.641 62.300 0.019 0.000 1.033 54 V CB -0.130 31.705 31.823 0.020 0.000 1.111 54 V HN 0.345 nan 8.190 nan 0.000 0.458 55 P HA 0.343 nan 4.420 nan 0.000 0.271 55 P C 0.608 177.912 177.300 0.007 0.000 1.216 55 P CA 0.182 63.288 63.100 0.010 0.000 0.776 55 P CB 1.009 32.714 31.700 0.008 0.000 0.881 56 A N 2.547 125.373 122.820 0.011 0.000 2.024 56 A HA -0.167 4.153 4.320 0.000 0.000 0.220 56 A C 1.916 179.496 177.584 -0.005 0.000 1.164 56 A CA 1.942 53.986 52.037 0.013 0.000 0.643 56 A CB -1.340 17.671 19.000 0.019 0.000 0.806 56 A HN 0.604 nan 8.150 nan 0.000 0.451 57 S N -0.501 115.193 115.700 -0.010 0.000 2.555 57 S HA -0.021 4.449 4.470 0.000 0.000 0.230 57 S C 1.071 175.621 174.600 -0.083 0.000 0.978 57 S CA 0.968 59.150 58.200 -0.030 0.000 0.934 57 S CB -0.131 63.072 63.200 0.005 0.000 0.766 57 S HN 0.721 nan 8.310 nan 0.000 0.533 58 E N 0.904 121.063 120.200 -0.069 0.000 2.498 58 E HA 0.199 4.549 4.350 0.000 0.000 0.203 58 E C -0.233 176.311 176.600 -0.093 0.000 1.013 58 E CA -0.298 56.038 56.400 -0.106 0.000 0.927 58 E CB 0.209 29.878 29.700 -0.051 0.000 1.012 58 E HN 0.293 nan 8.360 nan 0.000 0.482 59 N N 1.552 120.219 118.700 -0.055 0.000 2.426 59 N HA 0.101 4.841 4.740 0.000 0.000 0.257 59 N C -2.062 173.409 175.510 -0.065 0.000 1.002 59 N CA -2.147 50.896 53.050 -0.012 0.000 0.942 59 N CB 1.492 40.012 38.487 0.055 0.000 1.112 59 N HN -0.209 nan 8.380 nan 0.000 0.499 60 P HA -0.055 nan 4.420 nan 0.000 0.218 60 P C 0.385 177.439 177.300 -0.409 0.000 1.148 60 P CA 1.329 64.239 63.100 -0.316 0.000 0.822 60 P CB 0.056 31.318 31.700 -0.729 0.000 0.784 61 F N -1.989 117.995 119.950 0.056 0.000 2.765 61 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 61 F C 2.056 177.874 175.800 0.030 0.000 1.111 61 F CA 0.167 58.188 58.000 0.034 0.000 1.359 61 F CB -0.109 38.901 39.000 0.016 0.000 1.097 61 F HN -0.220 nan 8.300 nan 0.000 0.577 62 R N 0.272 120.851 120.500 0.132 0.000 2.006 62 R HA 0.256 4.596 4.340 0.000 0.000 0.181 62 R C 0.952 177.283 176.300 0.051 0.000 1.617 62 R CA 0.605 56.757 56.100 0.087 0.000 1.276 62 R CB -0.400 29.942 30.300 0.070 0.000 1.107 62 R HN 0.188 nan 8.270 nan 0.000 0.474 63 E N 0.291 120.505 120.200 0.022 0.000 2.702 63 E HA 0.134 4.484 4.350 0.000 0.000 0.225 63 E C -0.351 176.233 176.600 -0.026 0.000 0.942 63 E CA -0.136 56.270 56.400 0.010 0.000 1.210 63 E CB 1.415 31.122 29.700 0.012 0.000 1.143 63 E HN -0.006 nan 8.360 nan 0.000 0.544 64 K N 1.910 122.264 120.400 -0.077 0.000 2.451 64 K HA 0.031 4.351 4.320 0.000 0.000 0.280 64 K C 0.586 177.042 176.600 -0.240 0.000 1.020 64 K CA 0.477 56.615 56.287 -0.248 0.000 1.008 64 K CB 0.589 32.844 32.500 -0.409 0.000 0.917 64 K HN -0.087 nan 8.250 nan 0.000 0.478 65 K N 3.374 123.603 120.400 -0.284 0.000 2.262 65 K HA 0.074 4.394 4.320 0.000 0.000 0.200 65 K C 0.174 176.617 176.600 -0.261 0.000 1.058 65 K CA 0.123 56.344 56.287 -0.110 0.000 0.974 65 K CB 0.130 32.648 32.500 0.030 0.000 0.910 65 K HN 0.584 nan 8.250 nan 0.000 0.484 66 F N 0.232 119.868 119.950 -0.522 0.000 2.385 66 F HA 0.566 5.093 4.527 -0.000 0.000 0.336 66 F C -0.381 174.933 175.800 -0.810 0.000 1.100 66 F CA -0.997 56.747 58.000 -0.426 0.000 1.116 66 F CB 0.473 39.339 39.000 -0.223 0.000 1.166 66 F HN -0.263 nan 8.300 nan 0.000 0.511 67 F N 0.000 119.966 119.950 0.026 0.000 2.286 67 F HA 0.000 4.527 4.527 0.000 0.000 0.279 67 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 67 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 67 F HN 0.000 nan 8.300 nan 0.000 0.574