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 3ltf_1_D DATA FIRST_RESID 2 DATA SEQUENCE FPTYKcPETF DAWYcLNDAH cFAVKIADLP VYScEcAIGF MGQRcEYKEI DATA SEQUENCE DNTYLPK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.796 175.800 -0.007 0.000 0.967 2 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 2 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 3 P HA 0.571 nan 4.420 nan 0.000 0.268 3 P C -0.465 176.879 177.300 0.073 0.000 1.205 3 P CA 0.289 63.417 63.100 0.048 0.000 0.771 3 P CB 1.445 33.185 31.700 0.066 0.000 0.858 4 T N 1.825 116.429 114.554 0.084 0.000 2.916 4 T HA 0.518 4.868 4.350 0.001 0.000 0.298 4 T C -0.562 174.242 174.700 0.172 0.000 1.031 4 T CA -0.577 61.572 62.100 0.082 0.000 0.993 4 T CB 0.983 69.836 68.868 -0.024 0.000 1.045 4 T HN 0.497 nan 8.240 nan 0.000 0.454 5 Y N -0.267 120.095 120.300 0.103 0.000 2.630 5 Y HA 0.793 5.343 4.550 0.001 0.000 0.337 5 Y C -0.243 175.730 175.900 0.121 0.000 1.051 5 Y CA -1.672 56.484 58.100 0.094 0.000 1.121 5 Y CB 1.049 39.546 38.460 0.062 0.000 1.299 5 Y HN 0.369 nan 8.280 nan 0.000 0.498 6 K N 1.353 121.918 120.400 0.275 0.000 2.326 6 K HA 0.307 4.628 4.320 0.001 0.000 0.275 6 K C -0.777 175.919 176.600 0.159 0.000 1.018 6 K CA -0.379 56.007 56.287 0.164 0.000 0.962 6 K CB 0.355 32.948 32.500 0.154 0.000 0.953 6 K HN 0.722 nan 8.250 nan 0.000 0.475 7 c N 4.007 122.628 118.600 0.035 0.000 2.657 7 c HA 0.181 4.751 4.570 0.001 0.000 0.404 7 c C -1.853 172.253 174.090 0.027 0.000 1.291 7 c CA -1.465 54.861 56.329 -0.005 0.000 2.218 7 c CB -0.610 41.810 42.510 -0.150 0.000 2.687 7 c HN 0.642 nan 8.230 nan 0.000 0.634 8 P HA 0.027 nan 4.420 nan 0.000 0.265 8 P C 0.695 178.020 177.300 0.042 0.000 1.187 8 P CA 0.516 63.648 63.100 0.054 0.000 0.766 8 P CB 0.332 32.078 31.700 0.077 0.000 0.820 9 E N 0.733 120.954 120.200 0.036 0.000 2.113 9 E HA -0.313 4.037 4.350 0.001 0.000 0.210 9 E C 1.758 178.349 176.600 -0.014 0.000 1.040 9 E CA 2.268 58.670 56.400 0.003 0.000 0.847 9 E CB -0.493 29.215 29.700 0.013 0.000 0.755 9 E HN 0.557 nan 8.360 nan 0.000 0.459 10 T N -0.687 113.885 114.554 0.029 0.000 2.759 10 T HA -0.164 4.187 4.350 0.001 0.000 0.269 10 T C 1.482 176.141 174.700 -0.069 0.000 1.042 10 T CA 1.263 63.380 62.100 0.028 0.000 1.140 10 T CB -0.204 68.654 68.868 -0.016 0.000 0.864 10 T HN 0.113 nan 8.240 nan 0.000 0.455 11 F N 0.821 120.689 119.950 -0.138 0.000 2.270 11 F HA 0.156 4.683 4.527 0.001 0.000 0.295 11 F C 2.333 178.041 175.800 -0.153 0.000 1.087 11 F CA 0.908 58.782 58.000 -0.210 0.000 1.365 11 F CB -0.322 38.300 39.000 -0.629 0.000 1.056 11 F HN 0.158 nan 8.300 nan 0.000 0.506 12 D N 0.401 120.798 120.400 -0.006 0.000 2.116 12 D HA -0.207 4.434 4.640 0.001 0.000 0.193 12 D C 2.183 178.383 176.300 -0.167 0.000 0.998 12 D CA 1.624 55.576 54.000 -0.081 0.000 0.836 12 D CB -0.210 40.546 40.800 -0.072 0.000 0.951 12 D HN 0.182 nan 8.370 nan 0.000 0.449 13 A N -0.992 121.641 122.820 -0.311 0.000 1.898 13 A HA -0.018 4.302 4.320 0.001 0.000 0.214 13 A C 1.860 179.033 177.584 -0.685 0.000 1.183 13 A CA 1.148 52.774 52.037 -0.686 0.000 0.622 13 A CB -0.846 17.473 19.000 -1.135 0.000 0.824 13 A HN 0.471 nan 8.150 nan 0.000 0.444 14 W N -3.784 117.484 121.300 -0.053 0.000 2.975 14 W HA 0.256 4.916 4.660 0.001 0.000 0.316 14 W C 1.661 178.149 176.519 -0.053 0.000 1.131 14 W CA -0.263 57.036 57.345 -0.077 0.000 1.624 14 W CB 0.032 29.420 29.460 -0.120 0.000 1.038 14 W HN 0.399 nan 8.180 nan 0.000 0.571 15 Y N 0.820 121.136 120.300 0.026 0.000 2.153 15 Y HA 0.029 4.579 4.550 0.000 0.000 0.289 15 Y C 1.084 176.989 175.900 0.009 0.000 1.127 15 Y CA 0.604 58.722 58.100 0.029 0.000 1.131 15 Y CB -0.446 38.105 38.460 0.152 0.000 0.995 15 Y HN -0.304 nan 8.280 nan 0.000 0.505 16 c N 2.953 121.530 118.600 -0.039 0.000 2.307 16 c HA 0.478 5.048 4.570 0.001 0.000 0.340 16 c C -0.013 173.994 174.090 -0.139 0.000 1.275 16 c CA -1.252 54.986 56.329 -0.152 0.000 1.811 16 c CB -1.085 41.382 42.510 -0.072 0.000 2.372 16 c HN 0.266 nan 8.230 nan 0.000 0.531 17 L N 4.388 125.496 121.223 -0.192 0.000 2.400 17 L HA 0.508 4.849 4.340 0.001 0.000 0.264 17 L C 0.510 177.209 176.870 -0.285 0.000 1.061 17 L CA -0.485 54.240 54.840 -0.191 0.000 0.799 17 L CB 0.330 42.274 42.059 -0.191 0.000 1.240 17 L HN 0.679 nan 8.230 nan 0.000 0.461 18 N N 1.379 119.888 118.700 -0.318 0.000 2.758 18 N HA -0.219 4.521 4.740 0.001 0.000 0.248 18 N C -0.303 174.944 175.510 -0.437 0.000 1.076 18 N CA 1.135 53.865 53.050 -0.533 0.000 0.696 18 N CB -1.289 36.478 38.487 -1.200 0.000 0.979 18 N HN 0.868 nan 8.380 nan 0.000 0.550 19 D N -2.407 117.858 120.400 -0.224 0.000 2.746 19 D HA -0.177 4.463 4.640 0.001 0.000 0.236 19 D C 0.139 176.387 176.300 -0.088 0.000 1.129 19 D CA 1.258 55.182 54.000 -0.127 0.000 0.691 19 D CB -1.056 39.687 40.800 -0.095 0.000 1.077 19 D HN 0.749 nan 8.370 nan 0.000 0.432 20 A N 0.462 123.231 122.820 -0.085 0.000 2.248 20 A HA 0.676 4.996 4.320 0.001 0.000 0.316 20 A C -0.157 177.470 177.584 0.071 0.000 1.101 20 A CA -0.363 51.670 52.037 -0.007 0.000 0.875 20 A CB 1.038 20.015 19.000 -0.039 0.000 1.207 20 A HN 0.437 nan 8.150 nan 0.000 0.504 21 H N -0.989 118.099 119.070 0.029 0.000 2.505 21 H HA 0.453 5.010 4.556 0.001 0.000 0.338 21 H C -0.693 174.692 175.328 0.096 0.000 1.057 21 H CA -0.496 55.584 56.048 0.054 0.000 1.202 21 H CB 1.217 31.021 29.762 0.070 0.000 1.466 21 H HN 0.750 nan 8.280 nan 0.000 0.499 22 c N 7.759 126.068 118.600 -0.486 0.000 2.585 22 c HA 0.483 5.053 4.570 0.001 0.000 0.406 22 c C -0.569 173.247 174.090 -0.458 0.000 1.312 22 c CA -0.378 55.736 56.329 -0.359 0.000 1.924 22 c CB -2.374 40.022 42.510 -0.191 0.000 2.578 22 c HN 0.671 nan 8.230 nan 0.000 0.580 23 F N 4.286 124.102 119.950 -0.224 0.000 2.577 23 F HA 0.857 5.385 4.527 0.001 0.000 0.318 23 F C -0.353 175.339 175.800 -0.180 0.000 1.065 23 F CA -1.160 56.740 58.000 -0.168 0.000 0.929 23 F CB 1.117 40.084 39.000 -0.055 0.000 1.237 23 F HN 0.713 nan 8.300 nan 0.000 0.468 24 A N 2.103 124.847 122.820 -0.127 0.000 2.371 24 A HA 0.809 5.130 4.320 0.001 0.000 0.311 24 A C -1.180 176.034 177.584 -0.618 0.000 1.068 24 A CA -0.486 51.259 52.037 -0.487 0.000 0.744 24 A CB 1.372 19.955 19.000 -0.695 0.000 1.239 24 A HN 1.676 nan 8.150 nan 0.000 0.435 25 V N -0.463 119.234 119.914 -0.361 0.000 2.735 25 V HA 0.697 4.818 4.120 0.001 0.000 0.310 25 V C -0.408 175.649 176.094 -0.061 0.000 1.061 25 V CA -0.973 61.250 62.300 -0.129 0.000 0.913 25 V CB 1.653 33.491 31.823 0.025 0.000 1.005 25 V HN 0.858 nan 8.190 nan 0.000 0.428 26 K N 4.441 124.929 120.400 0.146 0.000 2.264 26 K HA 0.661 4.981 4.320 0.001 0.000 0.277 26 K C -0.685 175.933 176.600 0.031 0.000 1.067 26 K CA -0.584 55.760 56.287 0.095 0.000 0.900 26 K CB 1.010 33.601 32.500 0.152 0.000 1.124 26 K HN 0.941 nan 8.250 nan 0.000 0.469 27 I N 1.045 121.605 120.570 -0.016 0.000 2.418 27 I HA 0.532 4.703 4.170 0.001 0.000 0.287 27 I C -0.220 175.885 176.117 -0.021 0.000 1.008 27 I CA -0.526 60.766 61.300 -0.013 0.000 1.104 27 I CB 1.783 39.774 38.000 -0.015 0.000 1.264 27 I HN 0.757 nan 8.210 nan 0.000 0.438 28 A N 3.434 126.247 122.820 -0.012 0.000 2.519 28 A HA -0.064 4.256 4.320 0.001 0.000 0.297 28 A C 1.014 178.587 177.584 -0.017 0.000 1.472 28 A CA 2.001 54.030 52.037 -0.013 0.000 0.739 28 A CB -2.450 16.541 19.000 -0.014 0.000 1.096 28 A HN 2.405 nan 8.150 nan 0.000 0.414 29 D N -2.580 117.811 120.400 -0.014 0.000 3.059 29 D HA -0.172 4.468 4.640 0.001 0.000 0.222 29 D C 0.150 176.434 176.300 -0.026 0.000 1.185 29 D CA 1.972 55.962 54.000 -0.017 0.000 0.904 29 D CB -2.071 38.720 40.800 -0.016 0.000 1.122 29 D HN 1.704 nan 8.370 nan 0.000 0.410 30 L N -0.682 120.517 121.223 -0.039 0.000 2.329 30 L HA 0.623 4.964 4.340 0.001 0.000 0.279 30 L C -2.230 174.567 176.870 -0.122 0.000 1.014 30 L CA -2.061 52.736 54.840 -0.071 0.000 0.814 30 L CB 2.425 44.441 42.059 -0.073 0.000 1.257 30 L HN -0.016 nan 8.230 nan 0.000 0.424 31 P HA 0.164 nan 4.420 nan 0.000 0.287 31 P C -0.907 175.971 177.300 -0.703 0.000 1.294 31 P CA -0.241 62.622 63.100 -0.395 0.000 0.776 31 P CB 1.440 32.903 31.700 -0.395 0.000 0.889 32 V N 5.908 125.430 119.914 -0.653 0.000 2.384 32 V HA 0.284 4.404 4.120 0.001 0.000 0.287 32 V C -0.368 175.278 176.094 -0.746 0.000 1.020 32 V CA -0.562 61.377 62.300 -0.602 0.000 0.850 32 V CB 0.563 32.217 31.823 -0.282 0.000 0.987 32 V HN 0.387 nan 8.190 nan 0.000 0.436 33 Y N 2.810 122.834 120.300 -0.459 0.000 2.335 33 Y HA 0.654 5.205 4.550 0.001 0.000 0.339 33 Y C 0.789 176.411 175.900 -0.463 0.000 0.987 33 Y CA -0.183 57.557 58.100 -0.599 0.000 1.140 33 Y CB 1.632 39.523 38.460 -0.949 0.000 1.173 33 Y HN 0.636 nan 8.280 nan 0.000 0.486 34 S N 1.418 116.821 115.700 -0.494 0.000 2.720 34 S HA 0.791 5.262 4.470 0.001 0.000 0.287 34 S C -1.304 172.777 174.600 -0.865 0.000 1.168 34 S CA -0.724 57.159 58.200 -0.530 0.000 0.832 34 S CB 1.739 64.614 63.200 -0.541 0.000 1.166 34 S HN 0.635 nan 8.310 nan 0.000 0.493 35 c N 1.034 119.363 118.600 -0.451 0.000 3.086 35 c HA 0.517 5.087 4.570 0.001 0.000 0.311 35 c C -0.930 173.311 174.090 0.252 0.000 1.260 35 c CA -0.947 55.319 56.329 -0.106 0.000 1.426 35 c CB 1.572 44.070 42.510 -0.020 0.000 1.826 35 c HN 0.902 nan 8.230 nan 0.000 0.474 36 E N 0.816 121.228 120.200 0.353 0.000 2.130 36 E HA 0.310 4.660 4.350 0.001 0.000 0.284 36 E C -0.641 176.065 176.600 0.177 0.000 1.018 36 E CA -0.164 56.406 56.400 0.284 0.000 0.817 36 E CB 0.752 30.623 29.700 0.286 0.000 1.078 36 E HN 0.591 nan 8.360 nan 0.000 0.396 37 c N 2.820 121.509 118.600 0.148 0.000 2.539 37 c HA 0.444 5.015 4.570 0.001 0.000 0.392 37 c C 1.079 175.250 174.090 0.135 0.000 1.269 37 c CA -0.616 55.789 56.329 0.127 0.000 2.250 37 c CB 0.045 42.654 42.510 0.166 0.000 2.584 37 c HN 0.796 nan 8.230 nan 0.000 0.589 38 A N 1.881 124.774 122.820 0.121 0.000 2.386 38 A HA 0.553 4.874 4.320 0.001 0.000 0.248 38 A C 0.566 178.299 177.584 0.249 0.000 1.082 38 A CA 0.043 52.169 52.037 0.148 0.000 0.789 38 A CB -0.088 18.968 19.000 0.093 0.000 1.025 38 A HN 1.705 nan 8.150 nan 0.000 0.490 39 I N 0.190 120.866 120.570 0.177 0.000 3.015 39 I HA 0.368 4.539 4.170 0.001 0.000 0.309 39 I C 1.654 177.870 176.117 0.164 0.000 1.229 39 I CA 1.229 62.614 61.300 0.141 0.000 1.430 39 I CB -1.300 36.754 38.000 0.090 0.000 1.347 39 I HN 2.359 nan 8.210 nan 0.000 0.544 40 G N 3.618 112.457 108.800 0.065 0.000 2.176 40 G HA2 -0.086 3.874 3.960 0.001 0.000 0.232 40 G HA3 -0.086 3.874 3.960 0.001 0.000 0.232 40 G C -0.201 174.485 174.900 -0.356 0.000 0.986 40 G CA 0.266 45.285 45.100 -0.135 0.000 0.643 40 G HN 1.503 nan 8.290 nan 0.000 0.522 41 F N 0.031 120.008 119.950 0.045 0.000 2.561 41 F HA 0.896 5.423 4.527 0.001 0.000 0.321 41 F C 0.366 176.203 175.800 0.061 0.000 1.065 41 F CA -0.709 57.320 58.000 0.048 0.000 0.934 41 F CB 2.060 41.075 39.000 0.025 0.000 1.215 41 F HN 0.257 nan 8.300 nan 0.000 0.471 42 M N 0.775 120.536 119.600 0.269 0.000 2.813 42 M HA 0.971 5.451 4.480 0.001 0.000 0.270 42 M C -0.449 175.999 176.300 0.246 0.000 1.267 42 M CA -0.652 54.772 55.300 0.207 0.000 0.822 42 M CB 1.818 34.510 32.600 0.154 0.000 1.671 42 M HN 1.070 nan 8.290 nan 0.000 0.468 43 G N -0.185 108.749 108.800 0.223 0.000 2.434 43 G HA2 -0.033 3.928 3.960 0.001 0.000 0.671 43 G HA3 -0.033 3.928 3.960 0.001 0.000 0.671 43 G C -0.457 174.516 174.900 0.121 0.000 1.280 43 G CA 0.092 45.345 45.100 0.255 0.000 0.975 43 G HN 1.195 nan 8.290 nan 0.000 0.510 44 Q N -0.602 119.250 119.800 0.087 0.000 2.096 44 Q HA 0.105 4.446 4.340 0.001 0.000 0.197 44 Q C 2.179 178.146 176.000 -0.054 0.000 0.964 44 Q CA 1.242 57.072 55.803 0.045 0.000 0.838 44 Q CB 0.008 28.790 28.738 0.074 0.000 0.906 44 Q HN 0.536 nan 8.270 nan 0.000 0.444 45 R N -0.868 119.531 120.500 -0.169 0.000 2.426 45 R HA 0.204 4.545 4.340 0.001 0.000 0.263 45 R C -0.013 176.156 176.300 -0.218 0.000 0.961 45 R CA 0.095 56.005 56.100 -0.317 0.000 1.086 45 R CB 0.047 30.073 30.300 -0.456 0.000 1.186 45 R HN 0.258 nan 8.270 nan 0.000 0.537 46 c N 2.648 121.182 118.600 -0.109 0.000 4.300 46 c HA -0.100 4.471 4.570 0.001 0.000 0.304 46 c C 1.773 175.819 174.090 -0.074 0.000 1.367 46 c CA 1.067 57.375 56.329 -0.035 0.000 2.032 46 c CB -1.674 40.804 42.510 -0.053 0.000 1.285 46 c HN 0.650 nan 8.230 nan 0.000 0.737 47 E N -1.029 119.053 120.200 -0.197 0.000 2.431 47 E HA 0.026 4.377 4.350 0.001 0.000 0.200 47 E C 0.104 176.571 176.600 -0.222 0.000 0.995 47 E CA 0.584 56.797 56.400 -0.312 0.000 0.915 47 E CB 0.111 29.477 29.700 -0.556 0.000 0.930 47 E HN 0.798 nan 8.360 nan 0.000 0.496 48 Y N 1.676 122.086 120.300 0.182 0.000 2.342 48 Y HA 0.397 4.948 4.550 0.001 0.000 0.334 48 Y C 0.429 176.377 175.900 0.081 0.000 1.067 48 Y CA -1.067 57.105 58.100 0.120 0.000 1.128 48 Y CB 1.402 39.899 38.460 0.062 0.000 1.200 48 Y HN -0.344 nan 8.280 nan 0.000 0.464 49 K N 2.814 123.275 120.400 0.102 0.000 2.276 49 K HA 0.141 4.461 4.320 0.001 0.000 0.283 49 K C -0.439 176.108 176.600 -0.088 0.000 1.044 49 K CA -0.509 55.660 56.287 -0.197 0.000 0.944 49 K CB 0.735 33.078 32.500 -0.261 0.000 1.012 49 K HN 0.640 nan 8.250 nan 0.000 0.472 50 E N 2.646 122.771 120.200 -0.126 0.000 2.414 50 E HA 0.016 4.366 4.350 0.001 0.000 0.263 50 E C -0.268 176.308 176.600 -0.041 0.000 1.000 50 E CA 0.261 56.632 56.400 -0.048 0.000 0.914 50 E CB 0.577 30.253 29.700 -0.040 0.000 0.948 50 E HN 0.338 nan 8.360 nan 0.000 0.444 51 I N 2.280 122.843 120.570 -0.011 0.000 2.377 51 I HA 0.106 4.277 4.170 0.001 0.000 0.293 51 I C 0.166 176.297 176.117 0.022 0.000 0.987 51 I CA -0.814 60.490 61.300 0.007 0.000 1.185 51 I CB 1.305 39.310 38.000 0.008 0.000 1.341 51 I HN 0.357 nan 8.210 nan 0.000 0.455 52 D N 4.587 125.022 120.400 0.058 0.000 2.343 52 D HA 0.084 4.724 4.640 0.001 0.000 0.255 52 D C 0.230 176.563 176.300 0.056 0.000 1.187 52 D CA 0.227 54.258 54.000 0.053 0.000 0.875 52 D CB 0.809 41.684 40.800 0.125 0.000 1.136 52 D HN 0.431 nan 8.370 nan 0.000 0.469 53 N N 0.969 119.662 118.700 -0.012 0.000 2.236 53 N HA -0.027 4.713 4.740 0.001 0.000 0.196 53 N C 1.367 176.844 175.510 -0.055 0.000 1.114 53 N CA 0.199 53.244 53.050 -0.008 0.000 0.859 53 N CB 0.602 39.082 38.487 -0.011 0.000 0.982 53 N HN 0.470 nan 8.380 nan 0.000 0.493 54 T N -2.693 111.758 114.554 -0.172 0.000 2.985 54 T HA -0.026 4.324 4.350 0.001 0.000 0.266 54 T C 0.590 175.149 174.700 -0.236 0.000 1.076 54 T CA 0.492 62.442 62.100 -0.250 0.000 1.135 54 T CB -0.469 68.177 68.868 -0.371 0.000 0.890 54 T HN 0.071 nan 8.240 nan 0.000 0.480 55 Y N 1.301 121.597 120.300 -0.007 0.000 2.411 55 Y HA 0.470 5.020 4.550 0.001 0.000 0.333 55 Y C 0.718 176.615 175.900 -0.006 0.000 1.186 55 Y CA -1.232 56.864 58.100 -0.006 0.000 1.381 55 Y CB 0.427 38.883 38.460 -0.007 0.000 1.273 55 Y HN 0.067 nan 8.280 nan 0.000 0.546 56 L N 5.414 126.732 121.223 0.158 0.000 2.375 56 L HA 0.343 4.684 4.340 0.001 0.000 0.271 56 L C -1.669 175.244 176.870 0.073 0.000 1.107 56 L CA -2.036 52.855 54.840 0.084 0.000 0.806 56 L CB 0.452 42.545 42.059 0.057 0.000 1.146 56 L HN 0.534 nan 8.230 nan 0.000 0.447 57 P HA 0.204 nan 4.420 nan 0.000 0.274 57 P C -0.892 176.419 177.300 0.019 0.000 1.237 57 P CA -0.452 62.666 63.100 0.029 0.000 0.793 57 P CB 0.897 32.610 31.700 0.020 0.000 0.977 58 K N 0.000 120.405 120.400 0.008 0.000 2.780 58 K HA 0.000 4.320 4.320 0.001 0.000 0.191 58 K CA 0.000 56.288 56.287 0.002 0.000 0.838 58 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543