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_B 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 0.000 176.103 176.094 0.014 0.000 1.182 2 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 2 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 3 E N 2.201 122.423 120.200 0.037 0.000 2.320 3 E HA 0.975 5.326 4.350 0.001 0.000 0.264 3 E C -0.218 176.441 176.600 0.098 0.000 0.923 3 E CA -0.269 56.165 56.400 0.057 0.000 0.796 3 E CB 2.402 32.121 29.700 0.032 0.000 1.262 3 E HN 1.159 nan 8.360 nan 0.000 0.428 4 A N 0.836 123.712 122.820 0.093 0.000 2.610 4 A HA 0.745 5.066 4.320 0.001 0.000 0.291 4 A C -1.592 176.013 177.584 0.035 0.000 1.086 4 A CA -0.645 51.461 52.037 0.115 0.000 0.677 4 A CB 1.051 20.202 19.000 0.252 0.000 1.278 4 A HN 0.575 nan 8.150 nan 0.000 0.414 5 I N 0.997 121.583 120.570 0.027 0.000 2.509 5 I HA 0.579 4.749 4.170 0.001 0.000 0.293 5 I C -0.914 175.187 176.117 -0.026 0.000 1.020 5 I CA -1.047 60.245 61.300 -0.015 0.000 1.088 5 I CB 1.867 39.857 38.000 -0.017 0.000 1.267 5 I HN 0.447 nan 8.210 nan 0.000 0.430 6 V N 7.317 127.204 119.914 -0.045 0.000 2.485 6 V HA 0.048 4.169 4.120 0.001 0.000 0.287 6 V C 1.025 177.069 176.094 -0.084 0.000 1.022 6 V CA 0.326 62.607 62.300 -0.031 0.000 1.067 6 V CB 0.835 32.650 31.823 -0.014 0.000 0.967 6 V HN 0.909 nan 8.190 nan 0.000 0.479 7 E N 3.601 123.717 120.200 -0.141 0.000 2.201 7 E HA 0.146 4.497 4.350 0.001 0.000 0.193 7 E C -0.193 175.985 176.600 -0.703 0.000 0.957 7 E CA 0.301 56.423 56.400 -0.463 0.000 0.858 7 E CB 0.408 29.734 29.700 -0.623 0.000 0.816 7 E HN 0.624 nan 8.360 nan 0.000 0.475 8 F N 1.216 121.186 119.950 0.033 0.000 2.551 8 F HA 0.320 4.847 4.527 0.001 0.000 0.316 8 F C -0.125 175.817 175.800 0.237 0.000 1.089 8 F CA -1.424 56.601 58.000 0.042 0.000 0.915 8 F CB 1.397 40.272 39.000 -0.208 0.000 1.186 8 F HN -0.234 nan 8.300 nan 0.000 0.456 9 D N 1.170 121.797 120.400 0.377 0.000 2.382 9 D HA 0.097 4.738 4.640 0.001 0.000 0.240 9 D C -1.176 175.421 176.300 0.495 0.000 1.146 9 D CA 0.609 54.804 54.000 0.325 0.000 0.897 9 D CB 0.994 41.911 40.800 0.196 0.000 1.197 9 D HN 0.571 nan 8.370 nan 0.000 0.432 10 Y N 0.561 120.990 120.300 0.215 0.000 2.442 10 Y HA 0.198 4.749 4.550 0.002 0.000 0.330 10 Y C -1.289 174.661 175.900 0.083 0.000 1.100 10 Y CA -0.984 57.195 58.100 0.132 0.000 1.034 10 Y CB 1.654 40.067 38.460 -0.079 0.000 1.285 10 Y HN 0.096 nan 8.280 nan 0.000 0.440 11 Q N 4.769 124.120 119.800 -0.748 0.000 2.290 11 Q HA 0.730 5.071 4.340 0.001 0.000 0.259 11 Q C -0.719 174.819 176.000 -0.770 0.000 0.941 11 Q CA -0.348 55.136 55.803 -0.532 0.000 0.912 11 Q CB 1.593 30.157 28.738 -0.289 0.000 1.244 11 Q HN 0.825 nan 8.270 nan 0.000 0.441 12 A N 3.761 126.394 122.820 -0.313 0.000 2.547 12 A HA 0.043 4.364 4.320 0.001 0.000 0.233 12 A C 0.158 177.646 177.584 -0.160 0.000 1.067 12 A CA 0.540 52.521 52.037 -0.094 0.000 0.763 12 A CB 0.202 19.221 19.000 0.032 0.000 1.007 12 A HN 0.953 nan 8.150 nan 0.000 0.506 13 Q N -0.686 119.050 119.800 -0.107 0.000 2.126 13 Q HA 0.154 4.495 4.340 0.001 0.000 0.233 13 Q C -0.709 175.002 176.000 -0.482 0.000 0.788 13 Q CA 0.035 55.676 55.803 -0.269 0.000 0.968 13 Q CB 0.821 29.407 28.738 -0.253 0.000 1.163 13 Q HN 0.843 nan 8.270 nan 0.000 0.471 14 H N -0.411 118.646 119.070 -0.022 0.000 2.895 14 H HA 0.130 4.687 4.556 0.001 0.000 0.373 14 H C -0.311 175.007 175.328 -0.016 0.000 1.174 14 H CA -0.610 55.415 56.048 -0.039 0.000 1.144 14 H CB 1.898 31.608 29.762 -0.086 0.000 1.793 14 H HN -0.042 nan 8.280 nan 0.000 0.551 15 D N 0.395 120.863 120.400 0.114 0.000 2.354 15 D HA -0.122 4.519 4.640 0.001 0.000 0.216 15 D C 0.990 177.330 176.300 0.066 0.000 0.970 15 D CA 1.045 55.084 54.000 0.066 0.000 0.905 15 D CB 0.072 40.899 40.800 0.045 0.000 0.903 15 D HN 0.555 nan 8.370 nan 0.000 0.508 16 D N -0.508 119.936 120.400 0.073 0.000 2.368 16 D HA -0.005 4.636 4.640 0.001 0.000 0.218 16 D C 0.134 176.489 176.300 0.092 0.000 1.112 16 D CA -0.086 53.947 54.000 0.055 0.000 0.834 16 D CB -0.130 40.671 40.800 0.002 0.000 0.953 16 D HN 0.108 nan 8.370 nan 0.000 0.505 17 E N 0.198 120.477 120.200 0.131 0.000 2.222 17 E HA 0.358 4.709 4.350 0.001 0.000 0.272 17 E C -0.689 176.048 176.600 0.227 0.000 0.982 17 E CA -1.084 55.444 56.400 0.214 0.000 0.842 17 E CB 2.280 32.141 29.700 0.268 0.000 1.144 17 E HN 0.014 nan 8.360 nan 0.000 0.397 18 L N 2.178 123.591 121.223 0.317 0.000 2.272 18 L HA 0.281 4.622 4.340 0.001 0.000 0.289 18 L C -0.580 176.450 176.870 0.266 0.000 1.032 18 L CA -0.123 54.874 54.840 0.261 0.000 0.810 18 L CB 1.352 43.587 42.059 0.294 0.000 1.205 18 L HN 0.512 nan 8.230 nan 0.000 0.422 19 T N 6.997 121.644 114.554 0.155 0.000 2.727 19 T HA 0.376 4.727 4.350 0.001 0.000 0.295 19 T C 0.354 175.116 174.700 0.104 0.000 0.915 19 T CA -0.067 62.100 62.100 0.113 0.000 1.066 19 T CB -0.223 68.668 68.868 0.038 0.000 0.891 19 T HN 0.541 nan 8.240 nan 0.000 0.516 20 I N 0.587 121.243 120.570 0.143 0.000 2.607 20 I HA 0.838 5.008 4.170 0.001 0.000 0.305 20 I C -0.198 175.980 176.117 0.102 0.000 0.995 20 I CA -0.737 60.614 61.300 0.086 0.000 1.148 20 I CB 2.107 40.137 38.000 0.050 0.000 1.323 20 I HN 0.318 nan 8.210 nan 0.000 0.461 21 S N 2.763 118.498 115.700 0.060 0.000 2.548 21 S HA 0.441 4.912 4.470 0.001 0.000 0.286 21 S C -0.457 174.164 174.600 0.035 0.000 1.098 21 S CA -0.693 57.543 58.200 0.060 0.000 0.930 21 S CB 2.067 65.289 63.200 0.037 0.000 1.070 21 S HN 0.523 nan 8.310 nan 0.000 0.480 22 V N 2.758 122.691 119.914 0.032 0.000 2.583 22 V HA 0.272 4.393 4.120 0.001 0.000 0.302 22 V C 1.529 177.606 176.094 -0.028 0.000 1.033 22 V CA 1.985 64.275 62.300 -0.016 0.000 1.194 22 V CB -0.493 31.311 31.823 -0.032 0.000 0.879 22 V HN 1.357 nan 8.190 nan 0.000 0.482 23 G N 3.695 112.469 108.800 -0.044 0.000 2.349 23 G HA2 -0.181 3.780 3.960 0.001 0.000 0.213 23 G HA3 -0.181 3.780 3.960 0.001 0.000 0.213 23 G C 0.095 174.975 174.900 -0.032 0.000 1.044 23 G CA 0.028 45.105 45.100 -0.039 0.000 0.633 23 G HN 0.656 nan 8.290 nan 0.000 0.506 24 E N 1.165 121.347 120.200 -0.029 0.000 2.437 24 E HA 0.359 4.710 4.350 0.001 0.000 0.263 24 E C 0.218 176.791 176.600 -0.044 0.000 1.030 24 E CA 0.012 56.392 56.400 -0.032 0.000 0.934 24 E CB 0.834 30.515 29.700 -0.032 0.000 0.943 24 E HN 0.244 nan 8.360 nan 0.000 0.444 25 I N 3.264 123.811 120.570 -0.038 0.000 2.353 25 I HA 0.261 4.432 4.170 0.001 0.000 0.293 25 I C 0.205 176.289 176.117 -0.056 0.000 0.992 25 I CA -0.320 60.958 61.300 -0.036 0.000 1.268 25 I CB 0.755 38.745 38.000 -0.018 0.000 1.387 25 I HN 0.395 nan 8.210 nan 0.000 0.478 26 I N 5.667 126.193 120.570 -0.074 0.000 2.354 26 I HA 0.346 4.517 4.170 0.001 0.000 0.292 26 I C 0.496 176.603 176.117 -0.017 0.000 0.989 26 I CA -0.310 60.927 61.300 -0.105 0.000 1.188 26 I CB 1.870 39.692 38.000 -0.298 0.000 1.342 26 I HN 0.628 nan 8.210 nan 0.000 0.457 27 T N 0.400 114.956 114.554 0.003 0.000 2.883 27 T HA 0.409 4.760 4.350 0.001 0.000 0.284 27 T C 0.124 174.853 174.700 0.049 0.000 1.041 27 T CA -0.908 61.209 62.100 0.027 0.000 1.007 27 T CB 1.278 70.155 68.868 0.016 0.000 1.220 27 T HN 0.753 nan 8.240 nan 0.000 0.552 28 N N -0.377 118.346 118.700 0.038 0.000 2.721 28 N HA -0.143 4.598 4.740 0.001 0.000 0.249 28 N C -0.635 174.912 175.510 0.061 0.000 1.072 28 N CA 0.034 53.108 53.050 0.039 0.000 0.710 28 N CB -1.432 37.081 38.487 0.042 0.000 0.993 28 N HN 0.610 nan 8.380 nan 0.000 0.547 29 I N 1.036 121.644 120.570 0.064 0.000 2.452 29 I HA 0.056 4.227 4.170 0.001 0.000 0.287 29 I C 0.971 177.058 176.117 -0.050 0.000 1.079 29 I CA 0.138 61.490 61.300 0.087 0.000 1.387 29 I CB 0.628 38.704 38.000 0.127 0.000 1.404 29 I HN 0.156 nan 8.210 nan 0.000 0.522 30 R N 7.290 127.761 120.500 -0.047 0.000 2.265 30 R HA 0.342 4.683 4.340 0.001 0.000 0.328 30 R C -0.230 175.897 176.300 -0.289 0.000 0.969 30 R CA -0.657 55.363 56.100 -0.133 0.000 0.832 30 R CB 0.910 31.181 30.300 -0.049 0.000 1.139 30 R HN 0.548 nan 8.270 nan 0.000 0.457 31 K N 2.127 122.233 120.400 -0.490 0.000 2.284 31 K HA 0.044 4.365 4.320 0.001 0.000 0.243 31 K C -0.600 175.832 176.600 -0.280 0.000 1.075 31 K CA 0.134 55.964 56.287 -0.761 0.000 0.868 31 K CB 0.253 32.371 32.500 -0.637 0.000 1.157 31 K HN 0.749 nan 8.250 nan 0.000 0.512 32 E N -0.419 119.718 120.200 -0.106 0.000 3.703 32 E HA -0.014 4.337 4.350 0.001 0.000 0.328 32 E C -1.791 174.915 176.600 0.176 0.000 1.142 32 E CA -0.585 55.846 56.400 0.052 0.000 0.894 32 E CB -0.272 29.465 29.700 0.062 0.000 1.117 32 E HN 0.456 nan 8.360 nan 0.000 0.528 33 D N 1.322 121.797 120.400 0.124 0.000 2.362 33 D HA 0.364 5.005 4.640 0.001 0.000 0.238 33 D C 1.213 177.591 176.300 0.129 0.000 1.212 33 D CA 1.808 55.883 54.000 0.126 0.000 0.902 33 D CB 1.117 41.963 40.800 0.078 0.000 1.180 33 D HN 0.976 nan 8.370 nan 0.000 0.445 34 G N -0.733 108.130 108.800 0.105 0.000 2.231 34 G HA2 -0.117 3.844 3.960 0.001 0.000 0.206 34 G HA3 -0.117 3.844 3.960 0.001 0.000 0.206 34 G C 0.951 175.930 174.900 0.131 0.000 0.996 34 G CA 0.206 45.382 45.100 0.126 0.000 0.645 34 G HN 1.193 nan 8.290 nan 0.000 0.498 35 G N -1.923 106.873 108.800 -0.007 0.000 2.176 35 G HA2 -0.203 3.758 3.960 0.001 0.000 0.232 35 G HA3 -0.203 3.758 3.960 0.001 0.000 0.232 35 G C 0.039 174.512 174.900 -0.712 0.000 0.986 35 G CA 0.526 45.437 45.100 -0.317 0.000 0.643 35 G HN 1.224 nan 8.290 nan 0.000 0.522 36 W N -0.340 120.844 121.300 -0.193 0.000 2.739 36 W HA 0.799 5.460 4.660 0.002 0.000 0.331 36 W C -0.629 175.857 176.519 -0.056 0.000 1.049 36 W CA -1.223 55.971 57.345 -0.252 0.000 1.234 36 W CB 1.021 30.383 29.460 -0.163 0.000 1.404 36 W HN 0.049 nan 8.180 nan 0.000 0.477 37 W N 1.517 122.536 121.300 -0.468 0.000 2.719 37 W HA 0.503 5.163 4.660 0.001 0.000 0.352 37 W C -0.390 175.922 176.519 -0.346 0.000 1.085 37 W CA -1.848 55.211 57.345 -0.478 0.000 1.187 37 W CB 1.311 30.351 29.460 -0.700 0.000 1.417 37 W HN 0.208 nan 8.180 nan 0.000 0.557 38 E N 0.504 120.816 120.200 0.187 0.000 2.183 38 E HA 0.661 5.012 4.350 0.001 0.000 0.271 38 E C -0.165 176.664 176.600 0.382 0.000 0.919 38 E CA -0.327 56.233 56.400 0.266 0.000 0.781 38 E CB 1.817 31.609 29.700 0.154 0.000 1.140 38 E HN 0.614 nan 8.360 nan 0.000 0.402 39 G N 2.336 111.398 108.800 0.436 0.000 2.495 39 G HA2 0.209 4.170 3.960 0.001 0.000 0.294 39 G HA3 0.209 4.170 3.960 0.001 0.000 0.294 39 G C -1.779 173.235 174.900 0.189 0.000 1.397 39 G CA -0.652 44.637 45.100 0.314 0.000 0.790 39 G HN 0.481 nan 8.290 nan 0.000 0.486 40 Q N -0.747 119.109 119.800 0.095 0.000 2.375 40 Q HA 0.721 5.062 4.340 0.001 0.000 0.271 40 Q C -1.264 174.738 176.000 0.004 0.000 1.074 40 Q CA -0.819 55.016 55.803 0.053 0.000 0.808 40 Q CB 2.155 30.922 28.738 0.049 0.000 1.327 40 Q HN 0.443 nan 8.270 nan 0.000 0.441 41 I N 4.754 125.323 120.570 -0.002 0.000 2.495 41 I HA 0.186 4.357 4.170 0.001 0.000 0.277 41 I C -0.134 175.982 176.117 -0.002 0.000 1.045 41 I CA -0.365 60.923 61.300 -0.021 0.000 1.135 41 I CB 0.813 38.788 38.000 -0.040 0.000 1.241 41 I HN 0.897 nan 8.210 nan 0.000 0.469 42 N N 3.440 122.141 118.700 0.000 0.000 3.420 42 N HA -0.299 4.442 4.740 0.001 0.000 0.193 42 N C 1.391 176.907 175.510 0.011 0.000 0.182 42 N CA 2.563 55.616 53.050 0.005 0.000 2.553 42 N CB -1.092 37.396 38.487 0.002 0.000 1.210 42 N HN 0.710 nan 8.380 nan 0.000 0.390 43 G N 0.607 109.414 108.800 0.013 0.000 2.622 43 G HA2 -0.055 3.906 3.960 0.001 0.000 0.206 43 G HA3 -0.055 3.906 3.960 0.001 0.000 0.206 43 G C 0.518 175.433 174.900 0.026 0.000 1.458 43 G CA 0.814 45.925 45.100 0.018 0.000 0.919 43 G HN 0.458 nan 8.290 nan 0.000 0.508 44 R N 0.127 120.647 120.500 0.033 0.000 2.580 44 R HA 0.476 4.816 4.340 0.001 0.000 0.267 44 R C 0.044 176.380 176.300 0.060 0.000 1.125 44 R CA -0.544 55.584 56.100 0.046 0.000 1.188 44 R CB 0.611 30.943 30.300 0.053 0.000 1.155 44 R HN 0.370 nan 8.270 nan 0.000 0.586 45 R N -0.371 120.174 120.500 0.074 0.000 2.902 45 R HA 0.609 4.950 4.340 0.001 0.000 0.258 45 R C -1.077 175.303 176.300 0.133 0.000 1.071 45 R CA -0.184 55.977 56.100 0.101 0.000 1.024 45 R CB 1.975 32.327 30.300 0.086 0.000 1.184 45 R HN 0.837 nan 8.270 nan 0.000 0.492 46 G N 0.976 109.890 108.800 0.191 0.000 2.320 46 G HA2 0.146 4.107 3.960 0.001 0.000 0.297 46 G HA3 0.146 4.107 3.960 0.001 0.000 0.297 46 G C -1.841 173.249 174.900 0.317 0.000 1.344 46 G CA -0.987 44.242 45.100 0.214 0.000 0.851 46 G HN 0.450 nan 8.290 nan 0.000 0.567 47 L N 1.052 122.442 121.223 0.279 0.000 2.281 47 L HA 0.646 4.987 4.340 0.001 0.000 0.285 47 L C -0.067 177.100 176.870 0.495 0.000 1.074 47 L CA -0.567 54.462 54.840 0.315 0.000 0.817 47 L CB 0.461 42.634 42.059 0.190 0.000 1.168 47 L HN 0.579 nan 8.230 nan 0.000 0.434 48 F N 3.219 123.376 119.950 0.345 0.000 2.593 48 F HA 0.752 5.280 4.527 0.001 0.000 0.320 48 F C -2.701 172.919 175.800 -0.299 0.000 1.060 48 F CA -3.113 54.964 58.000 0.129 0.000 0.940 48 F CB 0.984 40.029 39.000 0.074 0.000 1.268 48 F HN 0.171 nan 8.300 nan 0.000 0.475 49 P HA 0.054 nan 4.420 nan 0.000 0.276 49 P C 0.067 176.840 177.300 -0.879 0.000 1.264 49 P CA 0.078 62.239 63.100 -1.566 0.000 0.769 49 P CB 1.226 31.681 31.700 -2.076 0.000 0.840 50 D N 4.723 124.481 120.400 -1.071 0.000 2.149 50 D HA -0.231 4.410 4.640 0.001 0.000 0.198 50 D C 0.970 176.956 176.300 -0.522 0.000 0.990 50 D CA 1.425 54.748 54.000 -1.128 0.000 0.839 50 D CB -0.867 38.796 40.800 -1.894 0.000 0.948 50 D HN 0.354 nan 8.370 nan 0.000 0.460 51 N N 0.391 118.912 118.700 -0.298 0.000 2.573 51 N HA -0.154 4.587 4.740 0.001 0.000 0.187 51 N C 1.308 176.912 175.510 0.158 0.000 1.107 51 N CA 0.312 53.323 53.050 -0.065 0.000 0.918 51 N CB -0.952 37.487 38.487 -0.081 0.000 0.966 51 N HN 0.338 nan 8.380 nan 0.000 0.448 52 F N 0.723 120.619 119.950 -0.090 0.000 2.727 52 F HA 0.171 4.699 4.527 0.002 0.000 0.302 52 F C 0.996 176.868 175.800 0.121 0.000 1.097 52 F CA -0.721 57.379 58.000 0.165 0.000 1.330 52 F CB 0.665 39.721 39.000 0.094 0.000 1.084 52 F HN -0.107 nan 8.300 nan 0.000 0.578 53 V N -2.420 117.614 119.914 0.199 0.000 3.130 53 V HA 0.688 4.809 4.120 0.001 0.000 0.310 53 V C -0.850 175.286 176.094 0.070 0.000 1.158 53 V CA -1.168 61.199 62.300 0.113 0.000 1.029 53 V CB 2.167 34.085 31.823 0.158 0.000 1.057 53 V HN -0.196 nan 8.190 nan 0.000 0.436 54 R N 1.360 121.898 120.500 0.065 0.000 2.562 54 R HA 0.528 4.869 4.340 0.001 0.000 0.298 54 R C -0.494 175.886 176.300 0.134 0.000 0.961 54 R CA -0.513 55.632 56.100 0.076 0.000 0.881 54 R CB 1.951 32.267 30.300 0.026 0.000 1.159 54 R HN 1.052 nan 8.270 nan 0.000 0.450 55 E N 3.282 123.592 120.200 0.184 0.000 2.316 55 E HA 0.137 4.487 4.350 0.001 0.000 0.275 55 E C 0.044 176.711 176.600 0.111 0.000 1.029 55 E CA -0.554 55.969 56.400 0.205 0.000 0.871 55 E CB 0.673 30.526 29.700 0.255 0.000 1.022 55 E HN 0.253 nan 8.360 nan 0.000 0.418 56 I N 3.360 123.982 120.570 0.087 0.000 2.945 56 I HA 0.118 4.289 4.170 0.001 0.000 0.292 56 I C 0.585 176.727 176.117 0.042 0.000 1.093 56 I CA 0.095 61.426 61.300 0.051 0.000 1.336 56 I CB 0.660 38.683 38.000 0.038 0.000 1.435 56 I HN 0.590 nan 8.210 nan 0.000 0.593 57 K N 3.424 123.841 120.400 0.028 0.000 2.118 57 K HA 0.290 4.611 4.320 0.001 0.000 0.254 57 K C -0.389 176.220 176.600 0.015 0.000 0.961 57 K CA -0.414 55.886 56.287 0.022 0.000 0.876 57 K CB 1.023 33.534 32.500 0.019 0.000 1.077 57 K HN 0.436 nan 8.250 nan 0.000 0.440 58 K N 0.000 120.407 120.400 0.012 0.000 2.780 58 K HA 0.000 4.321 4.320 0.001 0.000 0.191 58 K CA 0.000 56.291 56.287 0.007 0.000 0.838 58 K CB 0.000 32.504 32.500 0.006 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543