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 1a15_1_B DATA FIRST_RESID 8 DATA SEQUENCE RcPcRFFESH VARANVKHLK ILNTPAcALQ IVARLKNNNR QVcIDPKLKW DATA SEQUENCE IQEYLEK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.002 0.000 0.893 8 R CA 0.000 56.101 56.100 0.001 0.000 0.921 8 R CB 0.000 30.304 30.300 0.006 0.000 0.687 9 c N 5.358 123.956 118.600 -0.004 0.000 2.619 9 c HA 0.291 4.860 4.570 -0.002 0.000 0.389 9 c C 0.062 174.156 174.090 0.007 0.000 1.314 9 c CA -0.375 55.952 56.329 -0.003 0.000 1.678 9 c CB 0.736 43.236 42.510 -0.017 0.000 2.398 9 c HN 0.821 nan 8.230 nan 0.000 0.582 10 P HA -0.081 nan 4.420 nan 0.000 0.218 10 P C 0.123 177.452 177.300 0.048 0.000 1.148 10 P CA 1.015 64.136 63.100 0.035 0.000 0.822 10 P CB 0.072 31.793 31.700 0.036 0.000 0.784 11 c N 1.436 120.058 118.600 0.037 0.000 2.281 11 c HA 0.341 4.910 4.570 -0.002 0.000 0.336 11 c C 1.764 175.855 174.090 0.002 0.000 1.217 11 c CA -0.464 55.895 56.329 0.051 0.000 1.730 11 c CB -0.572 41.969 42.510 0.052 0.000 2.338 11 c HN 0.244 nan 8.230 nan 0.000 0.521 12 R N 0.836 121.313 120.500 -0.037 0.000 2.419 12 R HA 0.287 4.626 4.340 -0.002 0.000 0.235 12 R C -0.718 175.232 176.300 -0.583 0.000 0.899 12 R CA 0.354 56.274 56.100 -0.300 0.000 1.048 12 R CB 0.549 30.611 30.300 -0.397 0.000 1.182 12 R HN 0.534 nan 8.270 nan 0.000 0.544 13 F N 0.389 120.382 119.950 0.071 0.000 2.576 13 F HA 0.406 4.932 4.527 -0.001 0.000 0.313 13 F C -0.524 175.335 175.800 0.099 0.000 1.078 13 F CA -1.566 56.453 58.000 0.031 0.000 0.921 13 F CB 1.585 40.559 39.000 -0.044 0.000 1.232 13 F HN -0.197 nan 8.300 nan 0.000 0.459 14 F N -0.160 119.900 119.950 0.182 0.000 2.563 14 F HA 0.839 5.365 4.527 -0.002 0.000 0.316 14 F C -0.982 174.873 175.800 0.091 0.000 1.076 14 F CA -1.173 56.883 58.000 0.095 0.000 0.921 14 F CB 1.671 40.691 39.000 0.033 0.000 1.209 14 F HN 0.357 nan 8.300 nan 0.000 0.462 15 E N 0.809 121.121 120.200 0.186 0.000 2.165 15 E HA 0.449 4.798 4.350 -0.002 0.000 0.266 15 E C -0.604 176.112 176.600 0.193 0.000 0.889 15 E CA -0.536 55.929 56.400 0.109 0.000 0.756 15 E CB 1.942 31.699 29.700 0.096 0.000 1.131 15 E HN 0.652 nan 8.360 nan 0.000 0.411 16 S N 2.566 118.353 115.700 0.146 0.000 2.478 16 S HA 0.010 4.479 4.470 -0.002 0.000 0.222 16 S C 0.169 174.779 174.600 0.016 0.000 1.008 16 S CA 0.100 58.352 58.200 0.086 0.000 0.928 16 S CB -0.208 63.003 63.200 0.018 0.000 0.781 16 S HN 0.572 nan 8.310 nan 0.000 0.518 17 H N 1.514 120.647 119.070 0.106 0.000 2.768 17 H HA 0.351 4.907 4.556 -0.001 0.000 0.219 17 H C -0.371 175.019 175.328 0.104 0.000 1.898 17 H CA -0.398 55.704 56.048 0.091 0.000 1.313 17 H CB -0.190 29.601 29.762 0.049 0.000 1.701 17 H HN 0.112 nan 8.280 nan 0.000 0.534 18 V N -0.894 119.173 119.914 0.256 0.000 2.577 18 V HA 0.893 5.012 4.120 -0.002 0.000 0.303 18 V C -0.186 176.101 176.094 0.321 0.000 1.042 18 V CA -1.090 61.363 62.300 0.255 0.000 0.872 18 V CB 1.592 33.593 31.823 0.296 0.000 0.998 18 V HN 0.389 nan 8.190 nan 0.000 0.423 19 A N 4.248 127.073 122.820 0.007 0.000 2.311 19 A HA 0.807 5.126 4.320 -0.002 0.000 0.334 19 A C 0.981 177.957 177.584 -1.013 0.000 1.139 19 A CA -0.367 51.450 52.037 -0.367 0.000 0.830 19 A CB 1.481 20.349 19.000 -0.221 0.000 1.234 19 A HN 1.207 nan 8.150 nan 0.000 0.483 20 R N 0.934 120.385 120.500 -1.747 0.000 2.117 20 R HA -0.164 4.175 4.340 -0.002 0.000 0.243 20 R C 1.721 177.606 176.300 -0.692 0.000 1.143 20 R CA 2.710 57.837 56.100 -1.622 0.000 0.968 20 R CB -0.577 29.196 30.300 -0.879 0.000 0.863 20 R HN 0.780 nan 8.270 nan 0.000 0.444 21 A N 0.407 122.959 122.820 -0.446 0.000 2.019 21 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 21 A C 1.543 179.014 177.584 -0.188 0.000 1.164 21 A CA 1.719 53.616 52.037 -0.233 0.000 0.644 21 A CB -0.703 18.200 19.000 -0.162 0.000 0.805 21 A HN 0.729 nan 8.150 nan 0.000 0.449 22 N N -0.794 117.772 118.700 -0.225 0.000 2.446 22 N HA 0.095 4.834 4.740 -0.002 0.000 0.179 22 N C -0.304 175.132 175.510 -0.124 0.000 1.054 22 N CA 0.195 53.162 53.050 -0.138 0.000 0.905 22 N CB 0.235 38.662 38.487 -0.099 0.000 0.973 22 N HN 0.259 nan 8.380 nan 0.000 0.448 23 V N 1.447 121.254 119.914 -0.178 0.000 2.509 23 V HA 0.116 4.235 4.120 -0.002 0.000 0.284 23 V C 0.971 177.026 176.094 -0.064 0.000 1.047 23 V CA -0.376 61.844 62.300 -0.132 0.000 0.952 23 V CB 1.893 33.615 31.823 -0.169 0.000 0.988 23 V HN 0.077 nan 8.190 nan 0.000 0.469 24 K N 2.012 122.367 120.400 -0.074 0.000 2.098 24 K HA 0.112 4.431 4.320 -0.002 0.000 0.203 24 K C 0.165 176.850 176.600 0.142 0.000 1.051 24 K CA 0.997 57.285 56.287 0.001 0.000 0.957 24 K CB 0.142 32.606 32.500 -0.059 0.000 0.738 24 K HN 1.027 nan 8.250 nan 0.000 0.447 25 H N -3.015 116.120 119.070 0.107 0.000 2.987 25 H HA 0.424 4.979 4.556 -0.001 0.000 0.316 25 H C -1.706 173.679 175.328 0.096 0.000 1.380 25 H CA -1.131 55.021 56.048 0.173 0.000 1.160 25 H CB 0.379 30.237 29.762 0.160 0.000 1.865 25 H HN -0.249 nan 8.280 nan 0.000 0.521 26 L N 0.968 122.388 121.223 0.327 0.000 2.334 26 L HA 0.547 4.886 4.340 -0.002 0.000 0.273 26 L C -0.447 176.580 176.870 0.262 0.000 1.013 26 L CA -0.484 54.472 54.840 0.195 0.000 0.816 26 L CB 1.788 43.911 42.059 0.107 0.000 1.278 26 L HN 0.699 nan 8.230 nan 0.000 0.431 27 K N 3.928 124.435 120.400 0.177 0.000 2.502 27 K HA 0.508 4.827 4.320 -0.002 0.000 0.254 27 K C -1.283 175.366 176.600 0.082 0.000 0.947 27 K CA -0.663 55.708 56.287 0.139 0.000 0.834 27 K CB 1.896 34.483 32.500 0.145 0.000 1.112 27 K HN 0.313 nan 8.250 nan 0.000 0.427 28 I N 4.866 125.475 120.570 0.065 0.000 2.287 28 I HA 0.138 4.307 4.170 -0.002 0.000 0.290 28 I C -0.051 176.084 176.117 0.030 0.000 1.069 28 I CA -0.931 60.392 61.300 0.038 0.000 1.237 28 I CB -0.024 37.996 38.000 0.033 0.000 1.418 28 I HN 0.340 nan 8.210 nan 0.000 0.481 29 L N 5.965 127.204 121.223 0.026 0.000 2.453 29 L HA 0.064 4.403 4.340 -0.002 0.000 0.272 29 L C 1.073 177.950 176.870 0.012 0.000 1.182 29 L CA 0.362 55.214 54.840 0.021 0.000 0.858 29 L CB -0.434 41.638 42.059 0.021 0.000 1.120 29 L HN 0.454 nan 8.230 nan 0.000 0.474 30 N N 1.823 120.530 118.700 0.011 0.000 3.050 30 N HA 0.042 4.781 4.740 -0.002 0.000 0.289 30 N C -0.563 174.949 175.510 0.003 0.000 1.209 30 N CA -0.006 53.047 53.050 0.006 0.000 1.154 30 N CB -0.149 38.341 38.487 0.006 0.000 1.444 30 N HN 0.646 nan 8.380 nan 0.000 0.529 31 T N -0.356 114.198 114.554 0.001 0.000 3.410 31 T HA 0.422 4.771 4.350 -0.002 0.000 0.328 31 T C -2.792 171.903 174.700 -0.008 0.000 1.567 31 T CA -1.763 60.336 62.100 -0.002 0.000 1.626 31 T CB 0.939 69.807 68.868 0.000 0.000 0.939 31 T HN 0.061 nan 8.240 nan 0.000 0.656 32 P HA 0.546 nan 4.420 nan 0.000 0.271 32 P C 0.897 178.189 177.300 -0.014 0.000 1.218 32 P CA 0.624 63.716 63.100 -0.013 0.000 0.780 32 P CB 0.777 32.470 31.700 -0.011 0.000 0.901 33 A N 0.311 123.120 122.820 -0.018 0.000 3.608 33 A HA -0.156 4.163 4.320 -0.002 0.000 0.223 33 A C 0.507 178.077 177.584 -0.023 0.000 0.836 33 A CA 0.427 52.452 52.037 -0.019 0.000 1.868 33 A CB -2.193 16.798 19.000 -0.015 0.000 0.811 33 A HN 0.541 nan 8.150 nan 0.000 0.690 34 c N 0.830 119.416 118.600 -0.022 0.000 2.415 34 c HA 0.638 5.207 4.570 -0.002 0.000 0.369 34 c C 2.196 176.266 174.090 -0.034 0.000 1.279 34 c CA 0.143 56.456 56.329 -0.026 0.000 1.886 34 c CB 0.522 43.021 42.510 -0.018 0.000 2.468 34 c HN 1.144 nan 8.230 nan 0.000 0.553 35 A N 3.796 126.591 122.820 -0.043 0.000 1.902 35 A HA 0.029 4.348 4.320 -0.002 0.000 0.217 35 A C 0.716 178.260 177.584 -0.067 0.000 1.181 35 A CA 1.196 53.197 52.037 -0.059 0.000 0.623 35 A CB -0.231 18.728 19.000 -0.068 0.000 0.818 35 A HN 0.830 nan 8.150 nan 0.000 0.443 36 L N 0.053 121.248 121.223 -0.047 0.000 2.280 36 L HA 0.323 4.662 4.340 -0.002 0.000 0.287 36 L C 0.550 177.411 176.870 -0.016 0.000 1.023 36 L CA -0.314 54.505 54.840 -0.035 0.000 0.819 36 L CB 1.468 43.532 42.059 0.007 0.000 1.212 36 L HN 0.574 nan 8.230 nan 0.000 0.420 37 Q N 3.139 122.927 119.800 -0.021 0.000 2.093 37 Q HA 0.381 4.720 4.340 -0.002 0.000 0.217 37 Q C -0.266 175.735 176.000 0.001 0.000 0.785 37 Q CA -0.193 55.606 55.803 -0.006 0.000 1.038 37 Q CB 0.825 29.557 28.738 -0.010 0.000 1.190 37 Q HN 0.562 nan 8.270 nan 0.000 0.468 38 I N 2.013 122.578 120.570 -0.007 0.000 2.328 38 I HA 0.367 4.536 4.170 -0.002 0.000 0.287 38 I C -0.713 175.415 176.117 0.019 0.000 1.012 38 I CA -1.144 60.153 61.300 -0.006 0.000 1.195 38 I CB 1.726 39.694 38.000 -0.052 0.000 1.350 38 I HN -0.105 nan 8.210 nan 0.000 0.464 39 V N 5.572 125.509 119.914 0.038 0.000 2.459 39 V HA 0.653 4.772 4.120 -0.002 0.000 0.295 39 V C 0.298 176.421 176.094 0.047 0.000 1.029 39 V CA -0.547 61.782 62.300 0.050 0.000 0.874 39 V CB 1.745 33.603 31.823 0.059 0.000 0.985 39 V HN 0.821 nan 8.190 nan 0.000 0.438 40 A N 4.557 127.397 122.820 0.033 0.000 2.288 40 A HA 0.797 5.116 4.320 -0.002 0.000 0.320 40 A C -0.222 177.324 177.584 -0.063 0.000 1.217 40 A CA -0.691 51.347 52.037 0.002 0.000 0.840 40 A CB 0.697 19.727 19.000 0.051 0.000 1.179 40 A HN 0.803 nan 8.150 nan 0.000 0.504 41 R N 2.591 122.965 120.500 -0.210 0.000 2.202 41 R HA 0.520 4.859 4.340 -0.002 0.000 0.334 41 R C -0.920 175.249 176.300 -0.218 0.000 1.036 41 R CA -0.149 55.779 56.100 -0.287 0.000 0.878 41 R CB 0.056 29.928 30.300 -0.713 0.000 1.067 41 R HN 0.708 nan 8.270 nan 0.000 0.457 42 L N 4.223 125.379 121.223 -0.112 0.000 2.375 42 L HA 0.349 4.688 4.340 -0.002 0.000 0.271 42 L C 0.623 177.453 176.870 -0.067 0.000 1.107 42 L CA -0.535 54.259 54.840 -0.076 0.000 0.806 42 L CB 1.069 43.104 42.059 -0.041 0.000 1.146 42 L HN 0.529 nan 8.230 nan 0.000 0.447 43 K N 1.573 121.938 120.400 -0.057 0.000 2.180 43 K HA 0.152 4.471 4.320 -0.002 0.000 0.251 43 K C 0.551 177.134 176.600 -0.029 0.000 1.014 43 K CA 0.077 56.341 56.287 -0.038 0.000 0.913 43 K CB 0.335 32.812 32.500 -0.037 0.000 1.008 43 K HN 0.695 nan 8.250 nan 0.000 0.490 44 N N -0.266 118.422 118.700 -0.020 0.000 2.292 44 N HA -0.326 4.413 4.740 -0.002 0.000 0.219 44 N C 0.478 175.980 175.510 -0.013 0.000 1.011 44 N CA 1.877 54.917 53.050 -0.016 0.000 2.776 44 N CB -0.883 37.592 38.487 -0.019 0.000 0.819 44 N HN 0.826 nan 8.380 nan 0.000 0.457 45 N N -0.117 118.573 118.700 -0.016 0.000 2.166 45 N HA 0.085 4.824 4.740 -0.002 0.000 0.213 45 N C -0.099 175.404 175.510 -0.012 0.000 1.222 45 N CA 0.114 53.157 53.050 -0.013 0.000 0.900 45 N CB 0.538 39.017 38.487 -0.014 0.000 1.055 45 N HN 0.112 nan 8.380 nan 0.000 0.515 46 N N 1.115 119.805 118.700 -0.017 0.000 2.708 46 N HA -0.140 4.599 4.740 -0.002 0.000 0.251 46 N C -0.771 174.730 175.510 -0.016 0.000 1.123 46 N CA 0.605 53.644 53.050 -0.017 0.000 0.739 46 N CB -0.919 37.568 38.487 -0.000 0.000 1.113 46 N HN 0.526 nan 8.380 nan 0.000 0.561 47 R N 0.418 120.907 120.500 -0.017 0.000 2.615 47 R HA 0.255 4.594 4.340 -0.002 0.000 0.270 47 R C 0.372 176.664 176.300 -0.014 0.000 1.081 47 R CA -0.024 56.070 56.100 -0.010 0.000 1.154 47 R CB 0.697 30.992 30.300 -0.009 0.000 1.063 47 R HN 0.206 nan 8.270 nan 0.000 0.519 48 Q N 1.331 121.132 119.800 0.001 0.000 2.331 48 Q HA 0.421 4.760 4.340 -0.002 0.000 0.267 48 Q C -0.952 175.062 176.000 0.024 0.000 1.006 48 Q CA -0.725 55.083 55.803 0.008 0.000 0.818 48 Q CB 2.354 31.106 28.738 0.022 0.000 1.276 48 Q HN 0.452 nan 8.270 nan 0.000 0.450 49 V N -1.192 118.741 119.914 0.032 0.000 2.925 49 V HA 0.599 4.718 4.120 -0.002 0.000 0.311 49 V C -0.477 175.660 176.094 0.071 0.000 1.104 49 V CA -0.997 61.334 62.300 0.052 0.000 0.954 49 V CB 1.576 33.429 31.823 0.050 0.000 1.022 49 V HN 0.866 nan 8.190 nan 0.000 0.427 50 c N 5.421 124.079 118.600 0.096 0.000 2.527 50 c HA 0.693 5.262 4.570 -0.002 0.000 0.396 50 c C 0.518 174.690 174.090 0.136 0.000 1.289 50 c CA -0.551 55.843 56.329 0.108 0.000 2.047 50 c CB -0.640 41.949 42.510 0.131 0.000 2.568 50 c HN 0.957 nan 8.230 nan 0.000 0.573 51 I N -0.080 120.551 120.570 0.102 0.000 2.750 51 I HA 0.469 4.638 4.170 -0.002 0.000 0.308 51 I C -0.105 176.056 176.117 0.073 0.000 1.016 51 I CA -0.355 61.009 61.300 0.106 0.000 1.098 51 I CB 0.948 38.980 38.000 0.053 0.000 1.279 51 I HN 0.397 nan 8.210 nan 0.000 0.454 52 D N 6.402 126.869 120.400 0.111 0.000 2.412 52 D HA 0.079 4.718 4.640 -0.002 0.000 0.257 52 D C -1.485 174.709 176.300 -0.177 0.000 1.217 52 D CA -1.883 52.096 54.000 -0.036 0.000 0.897 52 D CB 1.167 42.007 40.800 0.067 0.000 1.132 52 D HN 0.411 nan 8.370 nan 0.000 0.493 53 P HA -0.086 nan 4.420 nan 0.000 0.239 53 P C 0.618 177.784 177.300 -0.223 0.000 1.184 53 P CA 0.339 63.307 63.100 -0.221 0.000 0.760 53 P CB 0.471 32.055 31.700 -0.193 0.000 0.884 54 K N -0.699 119.571 120.400 -0.215 0.000 2.393 54 K HA 0.160 4.479 4.320 -0.002 0.000 0.193 54 K C 0.697 177.191 176.600 -0.178 0.000 1.026 54 K CA -0.541 55.641 56.287 -0.174 0.000 1.064 54 K CB -0.655 31.757 32.500 -0.147 0.000 0.833 54 K HN 0.114 nan 8.250 nan 0.000 0.521 55 L N 2.026 123.099 121.223 -0.250 0.000 2.584 55 L HA -0.046 4.293 4.340 -0.002 0.000 0.272 55 L C 1.679 178.353 176.870 -0.327 0.000 1.195 55 L CA 0.747 55.401 54.840 -0.309 0.000 0.920 55 L CB 0.215 41.922 42.059 -0.586 0.000 1.173 55 L HN 0.196 nan 8.230 nan 0.000 0.489 56 K N 5.323 125.647 120.400 -0.127 0.000 2.074 56 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 56 K C 1.871 178.475 176.600 0.006 0.000 1.048 56 K CA 2.073 58.338 56.287 -0.037 0.000 0.926 56 K CB -0.119 32.412 32.500 0.051 0.000 0.713 56 K HN 0.810 nan 8.250 nan 0.000 0.444 57 W N 0.756 122.068 121.300 0.021 0.000 2.465 57 W HA -0.116 4.544 4.660 -0.000 0.000 0.268 57 W C 1.224 177.782 176.519 0.065 0.000 1.242 57 W CA 0.245 57.616 57.345 0.043 0.000 1.248 57 W CB -0.683 28.802 29.460 0.040 0.000 1.118 57 W HN 0.019 nan 8.180 nan 0.000 0.587 58 I N 2.347 122.612 120.570 -0.508 0.000 2.163 58 I HA -0.395 3.774 4.170 -0.002 0.000 0.243 58 I C 2.998 179.093 176.117 -0.036 0.000 1.085 58 I CA 2.538 63.574 61.300 -0.440 0.000 1.347 58 I CB -0.778 36.866 38.000 -0.592 0.000 1.044 58 I HN 0.075 nan 8.210 nan 0.000 0.408 59 Q N 1.143 120.919 119.800 -0.040 0.000 2.226 59 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 59 Q C 1.615 177.665 176.000 0.083 0.000 0.975 59 Q CA 1.507 57.321 55.803 0.018 0.000 0.866 59 Q CB -0.375 28.359 28.738 -0.007 0.000 0.915 59 Q HN 0.596 nan 8.270 nan 0.000 0.440 60 E N 0.189 120.474 120.200 0.142 0.000 2.076 60 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 60 E C 1.664 178.391 176.600 0.212 0.000 0.979 60 E CA 0.922 57.421 56.400 0.166 0.000 0.807 60 E CB -0.196 29.621 29.700 0.195 0.000 0.761 60 E HN 0.389 nan 8.360 nan 0.000 0.454 61 Y N 1.458 121.870 120.300 0.186 0.000 2.200 61 Y HA -0.097 4.452 4.550 -0.002 0.000 0.290 61 Y C 1.660 177.633 175.900 0.122 0.000 1.137 61 Y CA 1.134 59.357 58.100 0.204 0.000 1.163 61 Y CB 0.065 38.757 38.460 0.386 0.000 0.988 61 Y HN -0.075 nan 8.280 nan 0.000 0.518 62 L N 1.587 122.973 121.223 0.271 0.000 2.737 62 L HA 0.084 4.423 4.340 -0.002 0.000 0.246 62 L C 0.896 177.798 176.870 0.053 0.000 1.153 62 L CA 0.401 55.330 54.840 0.148 0.000 0.920 62 L CB -2.162 39.969 42.059 0.120 0.000 1.090 62 L HN 0.404 nan 8.230 nan 0.000 0.430 63 E N 0.262 120.480 120.200 0.029 0.000 8.160 63 E HA 0.028 4.377 4.350 -0.002 0.000 0.448 63 E C 0.062 176.663 176.600 0.001 0.000 1.100 63 E CA 1.449 57.847 56.400 -0.003 0.000 1.866 63 E CB -0.741 28.920 29.700 -0.065 0.000 0.960 63 E HN 0.483 nan 8.360 nan 0.000 0.374 64 K N 0.000 120.400 120.400 0.001 0.000 2.780 64 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 64 K CA 0.000 56.288 56.287 0.002 0.000 0.838 64 K CB 0.000 32.506 32.500 0.011 0.000 1.064 64 K HN 0.000 nan 8.250 nan 0.000 0.543