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 2bz8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VEAIVEFDYQ AQHDDELTIS VGEIITNIRK EDGGWWEGQI NGRRGLFPDN DATA SEQUENCE FVREIKK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.078 176.094 -0.026 0.000 1.182 2 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 2 V CB 0.000 31.749 31.823 -0.124 0.000 1.184 3 E N 2.207 122.405 120.200 -0.003 0.000 2.393 3 E HA 0.984 5.334 4.350 0.000 0.000 0.265 3 E C -0.186 176.446 176.600 0.053 0.000 0.941 3 E CA -0.234 56.182 56.400 0.027 0.000 0.801 3 E CB 2.531 32.243 29.700 0.019 0.000 1.313 3 E HN 1.088 nan 8.360 nan 0.000 0.435 4 A N 0.592 123.452 122.820 0.066 0.000 2.581 4 A HA 0.700 5.020 4.320 0.000 0.000 0.290 4 A C -1.711 175.895 177.584 0.037 0.000 1.119 4 A CA -0.774 51.316 52.037 0.089 0.000 0.670 4 A CB 1.177 20.295 19.000 0.196 0.000 1.280 4 A HN 0.537 nan 8.150 nan 0.000 0.425 5 I N -0.742 119.848 120.570 0.032 0.000 2.498 5 I HA 0.655 4.825 4.170 0.000 0.000 0.290 5 I C -0.396 175.714 176.117 -0.010 0.000 1.032 5 I CA -1.028 60.270 61.300 -0.004 0.000 1.073 5 I CB 0.600 38.595 38.000 -0.008 0.000 1.251 5 I HN 0.311 nan 8.210 nan 0.000 0.426 6 V N 5.372 125.265 119.914 -0.034 0.000 2.599 6 V HA 0.032 4.152 4.120 0.000 0.000 0.300 6 V C 1.495 177.560 176.094 -0.047 0.000 1.034 6 V CA 0.321 62.608 62.300 -0.020 0.000 1.115 6 V CB 0.248 32.063 31.823 -0.015 0.000 0.934 6 V HN 1.022 nan 8.190 nan 0.000 0.485 7 E N 3.012 123.181 120.200 -0.051 0.000 2.290 7 E HA 0.172 4.522 4.350 0.000 0.000 0.197 7 E C -0.163 176.110 176.600 -0.545 0.000 0.948 7 E CA 0.138 56.377 56.400 -0.267 0.000 0.895 7 E CB 0.451 30.007 29.700 -0.239 0.000 0.865 7 E HN 0.608 nan 8.360 nan 0.000 0.486 8 F N 1.034 120.929 119.950 -0.093 0.000 2.577 8 F HA 0.323 4.850 4.527 0.001 0.000 0.318 8 F C -0.527 175.314 175.800 0.068 0.000 1.065 8 F CA -1.269 56.649 58.000 -0.137 0.000 0.929 8 F CB 1.604 40.297 39.000 -0.512 0.000 1.237 8 F HN -0.223 nan 8.300 nan 0.000 0.468 9 D N 0.905 121.479 120.400 0.289 0.000 2.345 9 D HA 0.204 4.844 4.640 0.000 0.000 0.247 9 D C -1.349 175.248 176.300 0.495 0.000 1.108 9 D CA 0.381 54.558 54.000 0.294 0.000 0.894 9 D CB 0.690 41.596 40.800 0.176 0.000 1.203 9 D HN 0.495 nan 8.370 nan 0.000 0.430 10 Y N 1.073 121.524 120.300 0.252 0.000 2.361 10 Y HA 0.216 4.766 4.550 0.000 0.000 0.328 10 Y C -1.192 174.785 175.900 0.128 0.000 1.044 10 Y CA -1.224 57.002 58.100 0.209 0.000 1.085 10 Y CB 1.603 40.137 38.460 0.123 0.000 1.194 10 Y HN 0.159 nan 8.280 nan 0.000 0.438 11 Q N 5.313 124.781 119.800 -0.554 0.000 2.349 11 Q HA 0.559 4.899 4.340 0.000 0.000 0.254 11 Q C -0.800 174.686 176.000 -0.857 0.000 0.980 11 Q CA -0.318 55.194 55.803 -0.485 0.000 0.924 11 Q CB 1.080 29.677 28.738 -0.235 0.000 1.209 11 Q HN 0.716 nan 8.270 nan 0.000 0.445 12 A N 4.655 127.154 122.820 -0.535 0.000 2.553 12 A HA -0.003 4.318 4.320 0.000 0.000 0.258 12 A C 0.166 177.628 177.584 -0.202 0.000 1.069 12 A CA 0.226 52.094 52.037 -0.282 0.000 0.767 12 A CB 0.000 18.993 19.000 -0.013 0.000 0.997 12 A HN 0.935 nan 8.150 nan 0.000 0.512 13 Q N 1.173 120.887 119.800 -0.145 0.000 2.222 13 Q HA 0.136 4.476 4.340 0.000 0.000 0.206 13 Q C -0.557 175.108 176.000 -0.557 0.000 0.877 13 Q CA 0.388 56.032 55.803 -0.265 0.000 0.958 13 Q CB 0.271 28.885 28.738 -0.208 0.000 1.075 13 Q HN 0.830 nan 8.270 nan 0.000 0.483 14 H N -0.633 118.440 119.070 0.005 0.000 3.046 14 H HA 0.003 4.559 4.556 0.000 0.000 0.361 14 H C 0.105 175.432 175.328 -0.002 0.000 1.235 14 H CA -0.524 55.517 56.048 -0.011 0.000 1.146 14 H CB 1.484 31.220 29.762 -0.044 0.000 1.859 14 H HN 0.164 nan 8.280 nan 0.000 0.548 15 D N 0.423 120.904 120.400 0.135 0.000 2.172 15 D HA -0.198 4.443 4.640 0.000 0.000 0.196 15 D C 0.631 176.974 176.300 0.073 0.000 0.999 15 D CA 1.528 55.573 54.000 0.075 0.000 0.856 15 D CB -0.007 40.827 40.800 0.055 0.000 0.934 15 D HN 0.596 nan 8.370 nan 0.000 0.453 16 D N 0.233 120.678 120.400 0.075 0.000 2.342 16 D HA 0.050 4.690 4.640 0.000 0.000 0.221 16 D C 0.067 176.423 176.300 0.094 0.000 1.101 16 D CA -0.191 53.842 54.000 0.055 0.000 0.837 16 D CB -0.321 40.480 40.800 0.002 0.000 0.938 16 D HN 0.278 nan 8.370 nan 0.000 0.508 17 E N 0.215 120.501 120.200 0.144 0.000 2.214 17 E HA 0.346 4.696 4.350 0.000 0.000 0.274 17 E C -0.715 176.023 176.600 0.231 0.000 0.977 17 E CA -0.920 55.618 56.400 0.230 0.000 0.827 17 E CB 2.189 32.072 29.700 0.305 0.000 1.130 17 E HN 0.078 nan 8.360 nan 0.000 0.394 18 L N 2.800 124.222 121.223 0.331 0.000 2.264 18 L HA 0.315 4.655 4.340 0.000 0.000 0.289 18 L C -0.676 176.357 176.870 0.271 0.000 1.044 18 L CA -0.156 54.859 54.840 0.291 0.000 0.807 18 L CB 1.339 43.630 42.059 0.387 0.000 1.192 18 L HN 0.551 nan 8.230 nan 0.000 0.425 19 T N 6.675 121.311 114.554 0.136 0.000 2.794 19 T HA 0.424 4.774 4.350 0.000 0.000 0.296 19 T C 0.211 174.963 174.700 0.088 0.000 0.949 19 T CA -0.143 61.998 62.100 0.068 0.000 1.101 19 T CB 0.491 69.358 68.868 -0.002 0.000 0.905 19 T HN 0.554 nan 8.240 nan 0.000 0.516 20 I N -0.305 120.336 120.570 0.118 0.000 2.846 20 I HA 0.889 5.059 4.170 0.000 0.000 0.307 20 I C -0.369 175.801 176.117 0.088 0.000 1.053 20 I CA -0.914 60.433 61.300 0.077 0.000 1.050 20 I CB 2.396 40.422 38.000 0.042 0.000 1.239 20 I HN 0.493 nan 8.210 nan 0.000 0.439 21 S N 3.008 118.737 115.700 0.047 0.000 2.547 21 S HA 0.523 4.993 4.470 0.000 0.000 0.281 21 S C -0.533 174.077 174.600 0.016 0.000 1.118 21 S CA -0.511 57.715 58.200 0.043 0.000 0.947 21 S CB 1.808 65.023 63.200 0.024 0.000 1.053 21 S HN 0.568 nan 8.310 nan 0.000 0.482 22 V N 4.352 124.270 119.914 0.008 0.000 2.790 22 V HA 0.223 4.344 4.120 0.000 0.000 0.304 22 V C 1.909 177.981 176.094 -0.038 0.000 1.142 22 V CA 2.098 64.376 62.300 -0.036 0.000 1.282 22 V CB -0.015 31.765 31.823 -0.072 0.000 0.877 22 V HN 1.526 nan 8.190 nan 0.000 0.504 23 G N 3.097 111.868 108.800 -0.048 0.000 2.320 23 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 23 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 23 G C 0.155 175.038 174.900 -0.028 0.000 1.033 23 G CA 0.284 45.361 45.100 -0.038 0.000 0.620 23 G HN 0.720 nan 8.290 nan 0.000 0.517 24 E N 0.981 121.165 120.200 -0.027 0.000 2.437 24 E HA 0.287 4.637 4.350 0.000 0.000 0.263 24 E C 0.425 177.006 176.600 -0.031 0.000 1.030 24 E CA -0.032 56.353 56.400 -0.026 0.000 0.934 24 E CB 0.636 30.320 29.700 -0.027 0.000 0.943 24 E HN 0.275 nan 8.360 nan 0.000 0.444 25 I N 4.210 124.767 120.570 -0.022 0.000 2.325 25 I HA 0.180 4.351 4.170 0.000 0.000 0.291 25 I C 0.073 176.177 176.117 -0.023 0.000 1.019 25 I CA -0.417 60.873 61.300 -0.017 0.000 1.302 25 I CB 0.383 38.380 38.000 -0.005 0.000 1.401 25 I HN 0.313 nan 8.210 nan 0.000 0.485 26 I N 5.253 125.805 120.570 -0.030 0.000 2.336 26 I HA 0.371 4.541 4.170 0.000 0.000 0.292 26 I C 0.538 176.673 176.117 0.030 0.000 0.991 26 I CA -0.102 61.180 61.300 -0.031 0.000 1.227 26 I CB 1.421 39.347 38.000 -0.123 0.000 1.366 26 I HN 0.533 nan 8.210 nan 0.000 0.466 27 T N 4.035 118.618 114.554 0.047 0.000 2.864 27 T HA 0.399 4.749 4.350 0.000 0.000 0.289 27 T C 0.293 175.030 174.700 0.063 0.000 1.082 27 T CA -0.427 61.701 62.100 0.047 0.000 1.009 27 T CB 0.881 69.766 68.868 0.028 0.000 1.234 27 T HN 0.799 nan 8.240 nan 0.000 0.526 28 N N 0.358 119.080 118.700 0.037 0.000 2.714 28 N HA -0.144 4.596 4.740 0.000 0.000 0.250 28 N C -0.345 175.190 175.510 0.042 0.000 1.117 28 N CA 0.196 53.264 53.050 0.031 0.000 0.719 28 N CB -1.309 37.202 38.487 0.040 0.000 1.081 28 N HN 0.545 nan 8.380 nan 0.000 0.557 29 I N 1.685 122.281 120.570 0.043 0.000 2.618 29 I HA 0.004 4.174 4.170 0.000 0.000 0.284 29 I C 1.067 177.125 176.117 -0.097 0.000 1.146 29 I CA 0.324 61.652 61.300 0.046 0.000 1.425 29 I CB 0.334 38.371 38.000 0.063 0.000 1.383 29 I HN 0.114 nan 8.210 nan 0.000 0.562 30 R N 5.991 126.435 120.500 -0.095 0.000 2.393 30 R HA 0.536 4.876 4.340 0.000 0.000 0.315 30 R C -1.063 175.098 176.300 -0.233 0.000 0.952 30 R CA -1.005 55.006 56.100 -0.148 0.000 0.842 30 R CB 1.374 31.639 30.300 -0.059 0.000 1.163 30 R HN 0.475 nan 8.270 nan 0.000 0.450 31 K N 1.781 121.942 120.400 -0.397 0.000 2.138 31 K HA 0.156 4.477 4.320 0.000 0.000 0.251 31 K C -0.549 176.050 176.600 -0.002 0.000 1.015 31 K CA -0.363 55.661 56.287 -0.439 0.000 0.917 31 K CB 0.604 32.777 32.500 -0.546 0.000 1.021 31 K HN 0.677 nan 8.250 nan 0.000 0.485 32 E N 1.032 121.374 120.200 0.236 0.000 2.830 32 E HA 0.075 4.425 4.350 0.000 0.000 0.333 32 E C -1.831 174.900 176.600 0.218 0.000 0.974 32 E CA -0.371 56.135 56.400 0.177 0.000 0.819 32 E CB 0.682 30.460 29.700 0.130 0.000 1.293 32 E HN 0.406 nan 8.360 nan 0.000 0.419 33 D N 2.196 122.685 120.400 0.149 0.000 2.474 33 D HA 0.353 4.993 4.640 0.000 0.000 0.232 33 D C 1.328 177.685 176.300 0.095 0.000 1.177 33 D CA 2.393 56.462 54.000 0.114 0.000 0.876 33 D CB 0.701 41.546 40.800 0.075 0.000 1.208 33 D HN 0.794 nan 8.370 nan 0.000 0.464 34 G N -0.340 108.499 108.800 0.064 0.000 2.284 34 G HA2 0.033 3.993 3.960 0.000 0.000 0.201 34 G HA3 0.033 3.993 3.960 0.000 0.000 0.201 34 G C 0.910 175.856 174.900 0.077 0.000 0.998 34 G CA 0.215 45.364 45.100 0.081 0.000 0.651 34 G HN 1.402 nan 8.290 nan 0.000 0.489 35 G N -1.853 106.913 108.800 -0.057 0.000 2.154 35 G HA2 -0.110 3.851 3.960 0.000 0.000 0.186 35 G HA3 -0.110 3.851 3.960 0.000 0.000 0.186 35 G C -0.126 174.370 174.900 -0.673 0.000 1.000 35 G CA 0.363 45.266 45.100 -0.328 0.000 0.664 35 G HN 1.208 nan 8.290 nan 0.000 0.513 36 W N -0.726 120.387 121.300 -0.310 0.000 2.998 36 W HA 0.800 5.460 4.660 -0.000 0.000 0.335 36 W C -0.744 175.627 176.519 -0.246 0.000 1.110 36 W CA -1.247 55.892 57.345 -0.343 0.000 1.230 36 W CB 1.108 30.434 29.460 -0.223 0.000 1.405 36 W HN 0.041 nan 8.180 nan 0.000 0.493 37 W N 1.501 122.496 121.300 -0.509 0.000 2.799 37 W HA 0.462 5.123 4.660 0.001 0.000 0.349 37 W C -0.510 175.582 176.519 -0.711 0.000 1.100 37 W CA -1.799 55.203 57.345 -0.571 0.000 1.174 37 W CB 1.600 30.728 29.460 -0.553 0.000 1.427 37 W HN 0.249 nan 8.180 nan 0.000 0.547 38 E N 1.047 121.223 120.200 -0.040 0.000 2.145 38 E HA 0.612 4.962 4.350 0.000 0.000 0.270 38 E C -0.162 176.588 176.600 0.249 0.000 0.906 38 E CA -0.175 56.272 56.400 0.078 0.000 0.761 38 E CB 1.083 30.827 29.700 0.073 0.000 1.116 38 E HN 0.564 nan 8.360 nan 0.000 0.408 39 G N 2.851 111.948 108.800 0.495 0.000 2.827 39 G HA2 0.349 4.309 3.960 0.000 0.000 0.296 39 G HA3 0.349 4.309 3.960 0.000 0.000 0.296 39 G C -1.572 173.502 174.900 0.290 0.000 1.362 39 G CA -0.588 44.778 45.100 0.443 0.000 0.809 39 G HN 0.509 nan 8.290 nan 0.000 0.522 40 Q N -0.798 119.107 119.800 0.175 0.000 2.359 40 Q HA 0.685 5.025 4.340 0.000 0.000 0.274 40 Q C -1.684 174.352 176.000 0.060 0.000 1.074 40 Q CA -0.678 55.192 55.803 0.111 0.000 0.810 40 Q CB 2.271 31.060 28.738 0.085 0.000 1.342 40 Q HN 0.499 nan 8.270 nan 0.000 0.427 41 I N 3.574 124.173 120.570 0.048 0.000 2.582 41 I HA 0.410 4.580 4.170 0.000 0.000 0.292 41 I C 0.078 176.213 176.117 0.029 0.000 1.066 41 I CA -0.808 60.506 61.300 0.023 0.000 1.053 41 I CB 1.829 39.835 38.000 0.010 0.000 1.241 41 I HN 0.864 nan 8.210 nan 0.000 0.421 42 N N 3.622 122.335 118.700 0.021 0.000 1.188 42 N HA -0.224 4.516 4.740 0.000 0.000 0.128 42 N C 1.004 176.529 175.510 0.025 0.000 0.759 42 N CA 1.906 54.968 53.050 0.020 0.000 0.905 42 N CB -0.993 37.505 38.487 0.019 0.000 1.156 42 N HN 0.949 nan 8.380 nan 0.000 0.553 43 G N 0.464 109.279 108.800 0.026 0.000 3.159 43 G HA2 0.196 4.156 3.960 0.000 0.000 0.232 43 G HA3 0.196 4.156 3.960 0.000 0.000 0.232 43 G C 0.527 175.449 174.900 0.037 0.000 1.116 43 G CA -0.044 45.073 45.100 0.028 0.000 0.767 43 G HN 0.307 nan 8.290 nan 0.000 0.547 44 R N 0.469 120.995 120.500 0.043 0.000 2.368 44 R HA 0.635 4.975 4.340 0.000 0.000 0.302 44 R C -0.285 176.062 176.300 0.079 0.000 1.002 44 R CA -0.572 55.562 56.100 0.056 0.000 0.929 44 R CB 1.061 31.394 30.300 0.055 0.000 1.073 44 R HN 0.148 nan 8.270 nan 0.000 0.464 45 R N 1.413 121.968 120.500 0.092 0.000 2.837 45 R HA 0.700 5.040 4.340 0.000 0.000 0.271 45 R C -1.115 175.274 176.300 0.147 0.000 0.993 45 R CA -0.493 55.682 56.100 0.125 0.000 0.931 45 R CB 2.154 32.514 30.300 0.101 0.000 1.206 45 R HN 0.798 nan 8.270 nan 0.000 0.474 46 G N 1.668 110.591 108.800 0.205 0.000 2.321 46 G HA2 0.208 4.168 3.960 0.000 0.000 0.296 46 G HA3 0.208 4.168 3.960 0.000 0.000 0.296 46 G C -1.963 173.105 174.900 0.281 0.000 1.287 46 G CA -0.930 44.296 45.100 0.211 0.000 0.846 46 G HN 0.436 nan 8.290 nan 0.000 0.508 47 L N 0.685 122.062 121.223 0.257 0.000 2.307 47 L HA 0.781 5.121 4.340 0.000 0.000 0.282 47 L C -0.415 176.749 176.870 0.490 0.000 1.051 47 L CA -0.757 54.235 54.840 0.252 0.000 0.804 47 L CB 1.174 43.335 42.059 0.169 0.000 1.197 47 L HN 0.637 nan 8.230 nan 0.000 0.431 48 F N 2.304 122.506 119.950 0.420 0.000 2.613 48 F HA 0.695 5.223 4.527 0.000 0.000 0.310 48 F C -2.852 172.725 175.800 -0.372 0.000 1.085 48 F CA -3.069 55.029 58.000 0.163 0.000 0.945 48 F CB 0.822 39.913 39.000 0.152 0.000 1.298 48 F HN 0.146 nan 8.300 nan 0.000 0.455 49 P HA 0.103 nan 4.420 nan 0.000 0.271 49 P C -0.250 176.710 177.300 -0.566 0.000 1.233 49 P CA 0.163 62.445 63.100 -1.365 0.000 0.764 49 P CB 1.206 31.748 31.700 -1.930 0.000 0.825 50 D N 3.281 123.229 120.400 -0.753 0.000 2.218 50 D HA -0.209 4.431 4.640 0.000 0.000 0.204 50 D C 1.125 177.155 176.300 -0.450 0.000 0.976 50 D CA 0.997 54.501 54.000 -0.827 0.000 0.853 50 D CB -0.680 38.776 40.800 -2.240 0.000 0.939 50 D HN 0.242 nan 8.370 nan 0.000 0.481 51 N N 0.222 118.744 118.700 -0.296 0.000 2.521 51 N HA -0.120 4.620 4.740 0.000 0.000 0.188 51 N C 0.637 176.230 175.510 0.137 0.000 1.146 51 N CA 0.265 53.262 53.050 -0.088 0.000 0.893 51 N CB -0.782 37.644 38.487 -0.101 0.000 0.975 51 N HN 0.372 nan 8.380 nan 0.000 0.451 52 F N 0.569 120.440 119.950 -0.132 0.000 2.727 52 F HA 0.172 4.699 4.527 0.000 0.000 0.302 52 F C 0.846 176.709 175.800 0.105 0.000 1.097 52 F CA -0.682 57.343 58.000 0.041 0.000 1.330 52 F CB 0.733 39.716 39.000 -0.029 0.000 1.084 52 F HN -0.098 nan 8.300 nan 0.000 0.578 53 V N -2.628 117.414 119.914 0.213 0.000 3.159 53 V HA 0.657 4.777 4.120 0.000 0.000 0.308 53 V C -0.967 175.211 176.094 0.140 0.000 1.190 53 V CA -1.216 61.172 62.300 0.145 0.000 1.037 53 V CB 2.098 33.996 31.823 0.125 0.000 1.060 53 V HN -0.219 nan 8.190 nan 0.000 0.437 54 R N 1.484 122.054 120.500 0.117 0.000 2.445 54 R HA 0.489 4.830 4.340 0.000 0.000 0.308 54 R C -0.445 175.950 176.300 0.159 0.000 0.961 54 R CA -0.435 55.738 56.100 0.122 0.000 0.862 54 R CB 1.828 32.164 30.300 0.061 0.000 1.144 54 R HN 1.054 nan 8.270 nan 0.000 0.447 55 E N 3.909 124.236 120.200 0.210 0.000 2.217 55 E HA 0.116 4.466 4.350 0.000 0.000 0.279 55 E C -0.208 176.453 176.600 0.102 0.000 1.068 55 E CA -0.336 56.178 56.400 0.190 0.000 0.882 55 E CB 0.519 30.353 29.700 0.224 0.000 1.039 55 E HN 0.414 nan 8.360 nan 0.000 0.418 56 I N 5.198 125.810 120.570 0.071 0.000 2.648 56 I HA -0.046 4.124 4.170 0.000 0.000 0.284 56 I C 1.439 177.574 176.117 0.031 0.000 1.153 56 I CA 0.355 61.680 61.300 0.042 0.000 1.426 56 I CB 0.845 38.863 38.000 0.029 0.000 1.381 56 I HN 0.689 nan 8.210 nan 0.000 0.571 57 K N 5.536 125.951 120.400 0.025 0.000 2.172 57 K HA 0.237 4.557 4.320 0.000 0.000 0.203 57 K C 0.579 177.186 176.600 0.012 0.000 1.040 57 K CA 1.161 57.459 56.287 0.019 0.000 0.974 57 K CB 0.366 32.878 32.500 0.020 0.000 0.857 57 K HN 0.678 nan 8.250 nan 0.000 0.464 58 K N 0.000 120.406 120.400 0.010 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 nan 56.287 nan 0.000 0.838 58 K CB 0.000 nan 32.500 nan 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543