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 3krw_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 1.268 121.838 120.570 -0.001 0.000 2.394 9 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 9 I C 2.479 178.595 176.117 -0.001 0.000 1.136 9 I CA 1.469 62.769 61.300 -0.001 0.000 1.425 9 I CB -0.482 37.518 38.000 -0.001 0.000 1.079 9 I HN 0.764 nan 8.210 nan 0.000 0.425 10 A N 0.350 123.169 122.820 -0.001 0.000 1.902 10 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 10 A C 2.254 179.837 177.584 -0.001 0.000 1.181 10 A CA 1.286 53.322 52.037 -0.001 0.000 0.623 10 A CB -0.402 18.597 19.000 -0.001 0.000 0.818 10 A HN 0.377 nan 8.150 nan 0.000 0.443 11 Q N -0.755 119.044 119.800 -0.001 0.000 2.224 11 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 11 Q C 2.203 178.202 176.000 -0.001 0.000 0.970 11 Q CA 1.395 57.197 55.803 -0.001 0.000 0.865 11 Q CB -0.364 28.373 28.738 -0.001 0.000 0.922 11 Q HN 0.695 nan 8.270 nan 0.000 0.445 12 A N 0.463 123.282 122.820 -0.001 0.000 1.956 12 A HA -0.007 4.313 4.320 -0.000 0.000 0.212 12 A C 2.085 179.668 177.584 -0.001 0.000 1.188 12 A CA 0.300 52.337 52.037 -0.001 0.000 0.675 12 A CB -0.094 18.905 19.000 -0.001 0.000 0.845 12 A HN 0.151 nan 8.150 nan 0.000 0.455 13 R N 0.019 120.518 120.500 -0.001 0.000 2.115 13 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 13 R C 2.235 178.535 176.300 -0.001 0.000 1.111 13 R CA 1.394 57.493 56.100 -0.001 0.000 0.976 13 R CB -0.221 30.078 30.300 -0.001 0.000 0.870 13 R HN 0.548 nan 8.270 nan 0.000 0.445 14 K N 0.862 121.261 120.400 -0.001 0.000 2.074 14 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 14 K C 1.930 178.529 176.600 -0.002 0.000 1.048 14 K CA 1.335 57.621 56.287 -0.001 0.000 0.926 14 K CB -0.074 32.425 32.500 -0.002 0.000 0.713 14 K HN 0.048 nan 8.250 nan 0.000 0.444 15 L N 0.725 121.947 121.223 -0.002 0.000 2.023 15 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 15 L C 2.170 179.039 176.870 -0.002 0.000 1.073 15 L CA 1.243 56.082 54.840 -0.002 0.000 0.745 15 L CB -0.434 41.624 42.059 -0.002 0.000 0.900 15 L HN -0.027 nan 8.230 nan 0.000 0.435 16 V N -0.204 119.709 119.914 -0.001 0.000 2.332 16 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 16 V C 2.479 178.572 176.094 -0.001 0.000 1.055 16 V CA 2.077 64.376 62.300 -0.001 0.000 1.038 16 V CB -0.637 31.185 31.823 -0.001 0.000 0.651 16 V HN 0.504 nan 8.190 nan 0.000 0.450 17 E N -0.405 119.795 120.200 -0.001 0.000 2.085 17 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 17 E C 2.252 178.851 176.600 -0.001 0.000 0.994 17 E CA 1.626 58.025 56.400 -0.001 0.000 0.801 17 E CB -0.168 29.531 29.700 -0.001 0.000 0.743 17 E HN 0.558 nan 8.360 nan 0.000 0.453 18 Q N 0.957 120.756 119.800 -0.002 0.000 2.046 18 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 18 Q C 2.008 178.007 176.000 -0.002 0.000 0.975 18 Q CA 1.333 57.135 55.803 -0.002 0.000 0.836 18 Q CB -0.205 28.532 28.738 -0.002 0.000 0.896 18 Q HN 0.280 nan 8.270 nan 0.000 0.428 19 L N 0.296 121.518 121.223 -0.002 0.000 2.191 19 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 19 L C 2.531 179.400 176.870 -0.002 0.000 1.103 19 L CA 1.339 56.178 54.840 -0.002 0.000 0.769 19 L CB -0.419 41.639 42.059 -0.002 0.000 0.908 19 L HN 0.255 nan 8.230 nan 0.000 0.438 20 K N -0.132 120.267 120.400 -0.001 0.000 2.097 20 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 20 K C 2.198 178.798 176.600 -0.001 0.000 1.050 20 K CA 1.217 57.503 56.287 -0.001 0.000 0.938 20 K CB 0.023 32.522 32.500 -0.001 0.000 0.718 20 K HN 0.044 nan 8.250 nan 0.000 0.442 21 M N 1.874 121.473 119.600 -0.002 0.000 2.080 21 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 21 M C 1.450 177.749 176.300 -0.002 0.000 1.068 21 M CA 1.761 57.060 55.300 -0.002 0.000 1.109 21 M CB -0.063 32.536 32.600 -0.002 0.000 1.342 21 M HN 0.144 nan 8.290 nan 0.000 0.405 22 E N -0.950 119.249 120.200 -0.002 0.000 2.150 22 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 22 E C 1.811 178.409 176.600 -0.002 0.000 0.985 22 E CA 1.052 57.450 56.400 -0.003 0.000 0.814 22 E CB -0.258 29.440 29.700 -0.003 0.000 0.752 22 E HN 0.605 nan 8.360 nan 0.000 0.466 23 A N 1.332 124.151 122.820 -0.002 0.000 2.119 23 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 23 A C 1.750 179.333 177.584 -0.001 0.000 1.152 23 A CA 0.760 52.796 52.037 -0.002 0.000 0.708 23 A CB -0.181 18.818 19.000 -0.001 0.000 0.805 23 A HN 0.053 nan 8.150 nan 0.000 0.460 24 N N 0.351 119.050 118.700 -0.001 0.000 2.314 24 N HA 0.116 4.856 4.740 -0.000 0.000 0.200 24 N C 0.435 175.944 175.510 -0.001 0.000 1.135 24 N CA -0.136 52.914 53.050 -0.001 0.000 0.835 24 N CB -0.369 38.118 38.487 -0.001 0.000 0.989 24 N HN 0.670 nan 8.380 nan 0.000 0.478 25 I N -1.623 118.946 120.570 -0.002 0.000 2.764 25 I HA 0.364 4.534 4.170 -0.000 0.000 0.294 25 I C -0.483 175.633 176.117 -0.001 0.000 1.045 25 I CA -0.935 60.364 61.300 -0.002 0.000 1.340 25 I CB 0.872 38.870 38.000 -0.002 0.000 1.436 25 I HN -0.067 nan 8.210 nan 0.000 0.567 26 D N 3.492 123.891 120.400 -0.001 0.000 2.272 26 D HA 0.554 5.194 4.640 -0.000 0.000 0.247 26 D C -0.820 175.480 176.300 -0.001 0.000 0.990 26 D CA -0.791 53.208 54.000 -0.000 0.000 0.931 26 D CB 1.243 42.044 40.800 0.000 0.000 1.195 26 D HN 0.604 nan 8.370 nan 0.000 0.477 27 R N 0.453 120.953 120.500 -0.000 0.000 2.575 27 R HA 0.510 4.850 4.340 -0.000 0.000 0.293 27 R C -0.134 176.166 176.300 0.001 0.000 0.983 27 R CA -0.968 55.132 56.100 -0.000 0.000 0.887 27 R CB 1.956 32.256 30.300 -0.001 0.000 1.184 27 R HN 0.644 nan 8.270 nan 0.000 0.445 28 I N -1.460 119.111 120.570 0.001 0.000 3.110 28 I HA 0.397 4.567 4.170 -0.000 0.000 0.314 28 I C -0.373 175.745 176.117 0.002 0.000 1.020 28 I CA -0.889 60.412 61.300 0.002 0.000 1.169 28 I CB 0.884 38.886 38.000 0.004 0.000 1.437 28 I HN 0.320 nan 8.210 nan 0.000 0.595 29 K N 1.961 122.363 120.400 0.003 0.000 2.205 29 K HA 0.239 4.559 4.320 -0.000 0.000 0.279 29 K C 0.870 177.472 176.600 0.004 0.000 1.027 29 K CA -0.602 55.687 56.287 0.003 0.000 0.932 29 K CB 2.050 34.552 32.500 0.004 0.000 1.032 29 K HN 0.503 nan 8.250 nan 0.000 0.466 30 V N 2.031 121.947 119.914 0.003 0.000 2.439 30 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 30 V C 2.302 178.399 176.094 0.005 0.000 1.074 30 V CA 2.448 64.749 62.300 0.003 0.000 1.076 30 V CB -0.760 31.065 31.823 0.002 0.000 0.664 30 V HN 0.950 nan 8.190 nan 0.000 0.461 31 S N 0.564 116.267 115.700 0.006 0.000 2.368 31 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 31 S C 1.939 176.545 174.600 0.009 0.000 1.030 31 S CA 1.634 59.838 58.200 0.007 0.000 0.999 31 S CB -0.381 62.823 63.200 0.006 0.000 0.844 31 S HN 0.528 nan 8.310 nan 0.000 0.459 32 K N 2.414 122.819 120.400 0.009 0.000 2.103 32 K HA 0.273 4.593 4.320 -0.000 0.000 0.204 32 K C 2.151 178.758 176.600 0.013 0.000 1.052 32 K CA 1.272 57.566 56.287 0.011 0.000 0.945 32 K CB -1.093 31.413 32.500 0.009 0.000 0.722 32 K HN 0.362 nan 8.250 nan 0.000 0.443 33 A N 0.869 123.694 122.820 0.010 0.000 1.865 33 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 33 A C 2.441 180.033 177.584 0.012 0.000 1.191 33 A CA 2.337 54.380 52.037 0.009 0.000 0.623 33 A CB -1.341 17.661 19.000 0.003 0.000 0.826 33 A HN 0.434 nan 8.150 nan 0.000 0.444 34 A N -0.186 122.642 122.820 0.012 0.000 1.865 34 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 34 A C 2.562 180.161 177.584 0.024 0.000 1.191 34 A CA 2.508 54.554 52.037 0.016 0.000 0.623 34 A CB -1.286 17.721 19.000 0.013 0.000 0.826 34 A HN 1.281 nan 8.150 nan 0.000 0.444 35 A N 0.005 122.839 122.820 0.022 0.000 1.971 35 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 35 A C 1.737 179.344 177.584 0.038 0.000 1.182 35 A CA 2.240 54.292 52.037 0.026 0.000 0.649 35 A CB -0.682 18.330 19.000 0.020 0.000 0.818 35 A HN 0.534 nan 8.150 nan 0.000 0.458 36 D N -0.394 120.030 120.400 0.041 0.000 2.194 36 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 36 D C 2.021 178.375 176.300 0.090 0.000 0.964 36 D CA 0.726 54.761 54.000 0.060 0.000 0.846 36 D CB -0.268 40.560 40.800 0.046 0.000 0.962 36 D HN 0.480 nan 8.370 nan 0.000 0.490 37 L N 0.401 121.664 121.223 0.067 0.000 1.994 37 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 37 L C 2.615 179.561 176.870 0.126 0.000 1.071 37 L CA 0.897 55.786 54.840 0.081 0.000 0.745 37 L CB -0.408 41.673 42.059 0.036 0.000 0.892 37 L HN 0.030 nan 8.230 nan 0.000 0.431 38 M N -0.248 119.402 119.600 0.084 0.000 2.202 38 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 38 M C 2.231 178.577 176.300 0.076 0.000 1.063 38 M CA 1.892 57.236 55.300 0.073 0.000 1.097 38 M CB -0.093 32.533 32.600 0.044 0.000 1.382 38 M HN 0.303 nan 8.290 nan 0.000 0.413 39 A N -0.817 122.053 122.820 0.083 0.000 1.930 39 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 39 A C 1.869 179.503 177.584 0.083 0.000 1.175 39 A CA 1.280 53.354 52.037 0.063 0.000 0.627 39 A CB -1.049 17.988 19.000 0.060 0.000 0.815 39 A HN 0.699 nan 8.150 nan 0.000 0.443 40 Y N -0.097 120.237 120.300 0.057 0.000 2.200 40 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 40 Y C 2.628 178.633 175.900 0.176 0.000 1.137 40 Y CA 1.611 59.797 58.100 0.143 0.000 1.163 40 Y CB -0.487 38.057 38.460 0.140 0.000 0.988 40 Y HN 0.399 nan 8.280 nan 0.000 0.518 41 C N -0.068 119.394 119.300 0.270 0.000 2.436 41 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 41 C C 2.623 177.646 174.990 0.056 0.000 1.241 41 C CA 1.514 60.637 59.018 0.174 0.000 1.721 41 C CB -1.069 26.751 27.740 0.133 0.000 2.043 41 C HN 0.624 nan 8.230 nan 0.000 0.472 42 E N 1.496 121.709 120.200 0.021 0.000 2.058 42 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 42 E C 2.093 178.639 176.600 -0.089 0.000 0.997 42 E CA 1.952 58.339 56.400 -0.022 0.000 0.801 42 E CB -0.419 29.270 29.700 -0.018 0.000 0.746 42 E HN 0.503 nan 8.360 nan 0.000 0.450 43 A N -0.080 122.633 122.820 -0.177 0.000 1.865 43 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 43 A C 1.825 179.159 177.584 -0.417 0.000 1.191 43 A CA 2.109 53.928 52.037 -0.363 0.000 0.623 43 A CB -0.983 17.657 19.000 -0.600 0.000 0.826 43 A HN 0.539 nan 8.150 nan 0.000 0.444 44 H N -1.010 117.929 119.070 -0.218 0.000 2.539 44 H HA 0.465 5.021 4.556 0.000 0.000 0.269 44 H C 1.968 177.245 175.328 -0.086 0.000 0.980 44 H CA 0.321 56.255 56.048 -0.189 0.000 1.152 44 H CB 0.113 29.686 29.762 -0.314 0.000 1.407 44 H HN 0.530 nan 8.280 nan 0.000 0.564 45 A N 1.016 123.845 122.820 0.015 0.000 2.019 45 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 45 A C 1.950 179.543 177.584 0.016 0.000 1.164 45 A CA 1.379 53.431 52.037 0.024 0.000 0.644 45 A CB -0.124 18.882 19.000 0.010 0.000 0.805 45 A HN 0.179 nan 8.150 nan 0.000 0.449 46 K N 0.020 120.420 120.400 -0.001 0.000 2.209 46 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 46 K C 1.597 178.206 176.600 0.016 0.000 1.048 46 K CA 1.715 58.002 56.287 0.001 0.000 0.940 46 K CB -0.102 32.389 32.500 -0.015 0.000 0.729 46 K HN 0.699 nan 8.250 nan 0.000 0.451 47 E N -0.059 120.160 120.200 0.031 0.000 2.340 47 E HA -0.015 4.335 4.350 -0.000 0.000 0.198 47 E C -0.122 176.501 176.600 0.038 0.000 0.961 47 E CA -0.011 56.412 56.400 0.038 0.000 0.905 47 E CB 0.219 29.952 29.700 0.056 0.000 0.884 47 E HN 0.127 nan 8.360 nan 0.000 0.491 48 D N 1.914 122.340 120.400 0.043 0.000 2.368 48 D HA -0.023 4.617 4.640 -0.000 0.000 0.268 48 D C -1.812 174.507 176.300 0.032 0.000 1.298 48 D CA -1.605 52.418 54.000 0.039 0.000 0.938 48 D CB 0.986 41.814 40.800 0.046 0.000 1.101 48 D HN -0.060 nan 8.370 nan 0.000 0.509 49 P HA 0.019 nan 4.420 nan 0.000 0.237 49 P C 1.261 178.577 177.300 0.025 0.000 1.178 49 P CA 0.434 63.553 63.100 0.030 0.000 0.766 49 P CB 0.190 31.913 31.700 0.038 0.000 0.876 50 L N -1.956 119.279 121.223 0.021 0.000 2.554 50 L HA 0.059 4.399 4.340 -0.000 0.000 0.226 50 L C 1.809 178.688 176.870 0.014 0.000 1.137 50 L CA 0.686 55.534 54.840 0.013 0.000 0.863 50 L CB -0.375 41.688 42.059 0.007 0.000 0.985 50 L HN 0.007 nan 8.230 nan 0.000 0.451 51 L N -2.156 119.078 121.223 0.019 0.000 2.600 51 L HA 0.176 4.516 4.340 -0.000 0.000 0.213 51 L C 0.502 177.382 176.870 0.016 0.000 1.045 51 L CA 0.280 55.131 54.840 0.017 0.000 0.863 51 L CB 0.352 42.424 42.059 0.021 0.000 1.189 51 L HN -0.102 nan 8.230 nan 0.000 0.484 52 T N 3.375 117.939 114.554 0.018 0.000 3.145 52 T HA 0.302 4.652 4.350 -0.000 0.000 0.362 52 T C -2.400 172.310 174.700 0.017 0.000 1.340 52 T CA -1.135 60.974 62.100 0.015 0.000 1.069 52 T CB 0.771 69.648 68.868 0.014 0.000 1.129 52 T HN -0.024 nan 8.240 nan 0.000 0.585 53 P HA 0.224 nan 4.420 nan 0.000 0.269 53 P C 0.085 177.396 177.300 0.019 0.000 1.215 53 P CA -0.353 62.759 63.100 0.020 0.000 0.780 53 P CB 0.738 32.449 31.700 0.019 0.000 0.898 54 V N -0.971 118.957 119.914 0.022 0.000 3.096 54 V HA 0.610 4.730 4.120 -0.000 0.000 0.319 54 V C -2.394 173.709 176.094 0.014 0.000 1.082 54 V CA -2.643 59.667 62.300 0.017 0.000 1.022 54 V CB -0.342 31.491 31.823 0.017 0.000 1.103 54 V HN 0.343 nan 8.190 nan 0.000 0.455 55 P HA 0.272 nan 4.420 nan 0.000 0.266 55 P C 0.723 178.024 177.300 0.002 0.000 1.195 55 P CA 0.495 63.599 63.100 0.007 0.000 0.768 55 P CB 0.765 32.468 31.700 0.005 0.000 0.838 56 A N 2.552 125.376 122.820 0.006 0.000 1.908 56 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 56 A C 2.117 179.692 177.584 -0.015 0.000 1.181 56 A CA 2.164 54.205 52.037 0.006 0.000 0.627 56 A CB -1.553 17.455 19.000 0.013 0.000 0.818 56 A HN 0.625 nan 8.150 nan 0.000 0.445 57 S N -0.335 115.352 115.700 -0.021 0.000 2.447 57 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 57 S C 1.188 175.720 174.600 -0.114 0.000 1.006 57 S CA 1.221 59.392 58.200 -0.050 0.000 0.957 57 S CB -0.205 62.990 63.200 -0.009 0.000 0.773 57 S HN 0.586 nan 8.310 nan 0.000 0.507 58 E N 1.500 121.650 120.200 -0.084 0.000 2.479 58 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 58 E C 0.017 176.547 176.600 -0.118 0.000 1.049 58 E CA -0.064 56.265 56.400 -0.118 0.000 0.870 58 E CB -0.150 29.519 29.700 -0.051 0.000 0.944 58 E HN 0.554 nan 8.360 nan 0.000 0.492 59 N N 1.738 120.391 118.700 -0.079 0.000 2.469 59 N HA 0.099 4.839 4.740 -0.000 0.000 0.253 59 N C -2.114 173.348 175.510 -0.080 0.000 0.970 59 N CA -1.915 51.120 53.050 -0.025 0.000 0.940 59 N CB 1.915 40.435 38.487 0.054 0.000 1.128 59 N HN -0.297 nan 8.380 nan 0.000 0.503 60 P HA -0.119 nan 4.420 nan 0.000 0.217 60 P C 0.192 177.277 177.300 -0.358 0.000 1.151 60 P CA 1.496 64.385 63.100 -0.352 0.000 0.849 60 P CB -0.003 31.236 31.700 -0.767 0.000 0.787 61 F N -2.235 117.747 119.950 0.053 0.000 2.660 61 F HA 0.295 4.822 4.527 -0.000 0.000 0.297 61 F C 1.921 177.737 175.800 0.027 0.000 1.132 61 F CA 0.091 58.114 58.000 0.038 0.000 1.372 61 F CB -0.033 38.980 39.000 0.022 0.000 1.003 61 F HN -0.201 nan 8.300 nan 0.000 0.524 62 R N -0.337 120.239 120.500 0.127 0.000 3.609 62 R HA 0.229 4.569 4.340 -0.000 0.000 0.149 62 R C 0.897 177.226 176.300 0.049 0.000 0.948 62 R CA 0.241 56.393 56.100 0.086 0.000 1.014 62 R CB 0.350 30.694 30.300 0.073 0.000 1.404 62 R HN 0.069 nan 8.270 nan 0.000 0.493 63 E N 0.204 120.415 120.200 0.019 0.000 2.753 63 E HA 0.099 4.449 4.350 -0.000 0.000 0.218 63 E C -0.812 175.771 176.600 -0.028 0.000 0.956 63 E CA -0.126 56.279 56.400 0.008 0.000 1.244 63 E CB 1.451 31.156 29.700 0.008 0.000 1.114 63 E HN -0.043 nan 8.360 nan 0.000 0.530 64 K N 1.990 122.340 120.400 -0.084 0.000 2.448 64 K HA 0.001 4.321 4.320 -0.000 0.000 0.278 64 K C 0.753 177.225 176.600 -0.214 0.000 1.009 64 K CA 0.532 56.665 56.287 -0.257 0.000 0.995 64 K CB 0.765 32.994 32.500 -0.452 0.000 0.917 64 K HN -0.087 nan 8.250 nan 0.000 0.481 65 K N 3.691 123.915 120.400 -0.293 0.000 2.325 65 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 65 K C -0.140 176.412 176.600 -0.080 0.000 1.128 65 K CA -0.171 56.089 56.287 -0.046 0.000 0.931 65 K CB 0.055 32.591 32.500 0.059 0.000 1.125 65 K HN 0.556 nan 8.250 nan 0.000 0.487 66 F N 0.478 120.238 119.950 -0.317 0.000 2.384 66 F HA 0.579 5.106 4.527 -0.000 0.000 0.338 66 F C -0.618 174.858 175.800 -0.540 0.000 1.103 66 F CA -0.902 56.959 58.000 -0.231 0.000 1.157 66 F CB 0.476 39.390 39.000 -0.143 0.000 1.167 66 F HN -0.213 nan 8.300 nan 0.000 0.529 67 F N 0.000 119.976 119.950 0.043 0.000 2.286 67 F HA 0.000 4.527 4.527 0.000 0.000 0.279 67 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 67 F CB 0.000 38.950 39.000 -0.084 0.000 1.145 67 F HN 0.000 nan 8.300 nan 0.000 0.574