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 1e0f_1_I DATA FIRST_RESID 1 DATA SEQUENCE IRFGMGKVPc PDGEVGYTcD cGEKIcLYGQ ScNDGQcSGD PKPSSEFEEF DATA SEQUENCE EIDEEEK 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.942 176.117 -0.291 0.000 1.063 1 I CA 0.000 61.148 61.300 -0.252 0.000 1.566 1 I CB 0.000 37.781 38.000 -0.365 0.000 1.214 2 R N 4.270 124.564 120.500 -0.342 0.000 2.476 2 R HA 0.671 5.011 4.340 0.000 0.000 0.305 2 R C -1.090 175.048 176.300 -0.270 0.000 0.965 2 R CA -0.555 55.418 56.100 -0.212 0.000 0.867 2 R CB 1.884 32.136 30.300 -0.081 0.000 1.176 2 R HN 0.354 nan 8.270 nan 0.000 0.447 3 F N -0.460 119.496 119.950 0.011 0.000 2.403 3 F HA 0.474 5.001 4.527 -0.000 0.000 0.326 3 F C 1.820 177.629 175.800 0.014 0.000 1.099 3 F CA 0.460 58.471 58.000 0.017 0.000 1.036 3 F CB 0.951 39.964 39.000 0.021 0.000 1.336 3 F HN 0.711 nan 8.300 nan 0.000 0.497 4 G N -0.002 108.940 108.800 0.236 0.000 2.417 4 G HA2 -0.351 3.609 3.960 0.000 0.000 0.233 4 G HA3 -0.351 3.609 3.960 0.000 0.000 0.233 4 G C 1.039 175.988 174.900 0.082 0.000 1.103 4 G CA 0.669 45.844 45.100 0.126 0.000 0.647 4 G HN 0.508 nan 8.290 nan 0.000 0.512 5 M N 0.220 119.861 119.600 0.069 0.000 2.200 5 M HA 0.286 4.766 4.480 0.000 0.000 0.265 5 M C 2.195 178.515 176.300 0.033 0.000 1.066 5 M CA 2.171 57.492 55.300 0.037 0.000 1.127 5 M CB -0.016 32.592 32.600 0.015 0.000 1.379 5 M HN 1.454 nan 8.290 nan 0.000 0.420 6 G N -0.443 108.383 108.800 0.043 0.000 2.168 6 G HA2 -0.167 3.793 3.960 0.000 0.000 0.197 6 G HA3 -0.167 3.793 3.960 0.000 0.000 0.197 6 G C 0.824 175.737 174.900 0.022 0.000 0.997 6 G CA -0.039 45.086 45.100 0.041 0.000 0.658 6 G HN 0.204 nan 8.290 nan 0.000 0.513 7 K N -0.072 120.324 120.400 -0.006 0.000 2.209 7 K HA 0.084 4.404 4.320 0.000 0.000 0.204 7 K C 1.253 177.835 176.600 -0.030 0.000 1.048 7 K CA 1.115 57.383 56.287 -0.032 0.000 0.940 7 K CB 0.027 32.484 32.500 -0.072 0.000 0.729 7 K HN 0.429 nan 8.250 nan 0.000 0.451 8 V N 4.912 124.820 119.914 -0.010 0.000 2.192 8 V HA 0.118 4.238 4.120 0.000 0.000 0.264 8 V C -2.222 173.941 176.094 0.116 0.000 1.155 8 V CA -1.661 60.663 62.300 0.039 0.000 1.005 8 V CB 0.532 32.376 31.823 0.035 0.000 1.201 8 V HN 0.056 nan 8.190 nan 0.000 0.468 9 P HA 0.051 nan 4.420 nan 0.000 0.268 9 P C -0.211 177.159 177.300 0.117 0.000 1.205 9 P CA 0.041 63.194 63.100 0.088 0.000 0.771 9 P CB 1.187 32.923 31.700 0.060 0.000 0.858 10 c N 5.453 124.096 118.600 0.071 0.000 2.341 10 c HA 0.527 5.097 4.570 0.000 0.000 0.338 10 c C -1.865 172.220 174.090 -0.009 0.000 1.257 10 c CA -1.644 54.697 56.329 0.020 0.000 1.883 10 c CB 0.500 43.011 42.510 0.003 0.000 2.334 10 c HN 0.548 nan 8.230 nan 0.000 0.524 11 P HA 0.262 nan 4.420 nan 0.000 0.279 11 P C -1.126 176.151 177.300 -0.040 0.000 1.239 11 P CA -0.045 63.032 63.100 -0.038 0.000 0.789 11 P CB 0.718 32.382 31.700 -0.061 0.000 0.933 12 D N 0.887 121.276 120.400 -0.019 0.000 2.371 12 D HA 0.416 5.056 4.640 0.000 0.000 0.256 12 D C 0.895 177.184 176.300 -0.019 0.000 1.193 12 D CA 1.067 55.058 54.000 -0.015 0.000 0.881 12 D CB -0.024 40.772 40.800 -0.006 0.000 1.143 12 D HN 0.725 nan 8.370 nan 0.000 0.473 13 G N 1.953 110.741 108.800 -0.021 0.000 2.757 13 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 13 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 13 G C 0.507 175.393 174.900 -0.024 0.000 1.452 13 G CA 0.161 45.250 45.100 -0.018 0.000 0.922 13 G HN 0.734 nan 8.290 nan 0.000 0.588 14 E N -1.440 118.752 120.200 -0.013 0.000 4.540 14 E HA -0.321 4.029 4.350 0.000 0.000 0.175 14 E C 1.153 177.755 176.600 0.003 0.000 1.236 14 E CA 2.797 59.197 56.400 0.000 0.000 2.396 14 E CB -1.296 28.407 29.700 0.005 0.000 1.797 14 E HN 2.512 nan 8.360 nan 0.000 0.437 15 V N 0.472 120.346 119.914 -0.067 0.000 5.919 15 V HA -0.263 3.857 4.120 0.000 0.000 0.195 15 V C 1.019 177.047 176.094 -0.109 0.000 0.690 15 V CA 2.136 64.337 62.300 -0.166 0.000 0.572 15 V CB -1.149 30.608 31.823 -0.111 0.000 0.449 15 V HN 0.731 nan 8.190 nan 0.000 0.430 16 G N 4.684 113.376 108.800 -0.181 0.000 2.527 16 G HA2 -0.003 3.957 3.960 0.000 0.000 0.219 16 G HA3 -0.003 3.957 3.960 0.000 0.000 0.219 16 G C 0.219 174.876 174.900 -0.405 0.000 1.117 16 G CA 1.386 46.431 45.100 -0.092 0.000 0.759 16 G HN 1.630 nan 8.290 nan 0.000 0.556 17 Y N -3.603 116.562 120.300 -0.225 0.000 2.597 17 Y HA 0.603 5.153 4.550 0.001 0.000 0.340 17 Y C -0.268 175.604 175.900 -0.047 0.000 1.097 17 Y CA -1.779 56.157 58.100 -0.274 0.000 1.037 17 Y CB 0.208 38.563 38.460 -0.174 0.000 1.305 17 Y HN -0.193 nan 8.280 nan 0.000 0.463 18 T N 3.092 117.759 114.554 0.188 0.000 2.751 18 T HA 0.323 4.673 4.350 0.000 0.000 0.279 18 T C 0.293 175.174 174.700 0.302 0.000 0.941 18 T CA 0.069 62.266 62.100 0.162 0.000 1.192 18 T CB -1.212 67.706 68.868 0.084 0.000 0.883 18 T HN 0.887 nan 8.240 nan 0.000 0.534 19 c N 2.152 120.870 118.600 0.197 0.000 2.711 19 c HA 0.792 5.362 4.570 0.000 0.000 0.410 19 c C -0.286 173.933 174.090 0.214 0.000 1.553 19 c CA -1.052 55.442 56.329 0.275 0.000 1.759 19 c CB 1.293 43.863 42.510 0.100 0.000 2.077 19 c HN 0.597 nan 8.230 nan 0.000 0.483 20 D N -0.161 120.371 120.400 0.221 0.000 2.381 20 D HA 0.435 5.075 4.640 0.000 0.000 0.235 20 D C 0.268 176.625 176.300 0.095 0.000 1.068 20 D CA -0.232 53.870 54.000 0.171 0.000 0.832 20 D CB 1.499 42.419 40.800 0.200 0.000 1.101 20 D HN 0.819 nan 8.370 nan 0.000 0.515 21 c N 2.419 121.054 118.600 0.059 0.000 5.139 21 c HA 0.466 5.037 4.570 0.000 0.000 0.161 21 c C 2.508 176.618 174.090 0.035 0.000 2.386 21 c CA 0.818 57.167 56.329 0.034 0.000 1.704 21 c CB -0.504 42.017 42.510 0.018 0.000 2.111 21 c HN 0.716 nan 8.230 nan 0.000 0.227 22 G N -0.789 108.026 108.800 0.025 0.000 2.394 22 G HA2 0.028 3.988 3.960 0.000 0.000 0.214 22 G HA3 0.028 3.988 3.960 0.000 0.000 0.214 22 G C 1.200 176.117 174.900 0.029 0.000 1.176 22 G CA 1.493 46.607 45.100 0.023 0.000 0.786 22 G HN 0.921 nan 8.290 nan 0.000 0.533 23 E N -2.390 117.828 120.200 0.030 0.000 2.349 23 E HA 0.115 4.465 4.350 0.000 0.000 0.230 23 E C -0.052 176.568 176.600 0.034 0.000 1.073 23 E CA -0.552 55.869 56.400 0.035 0.000 1.635 23 E CB 0.041 29.757 29.700 0.026 0.000 3.361 23 E HN -0.077 nan 8.360 nan 0.000 1.066 24 K N 2.073 122.485 120.400 0.020 0.000 2.382 24 K HA 0.315 4.635 4.320 0.000 0.000 0.275 24 K C 0.354 176.960 176.600 0.009 0.000 1.009 24 K CA 0.017 56.310 56.287 0.009 0.000 0.970 24 K CB 1.049 33.550 32.500 0.001 0.000 0.934 24 K HN 0.214 nan 8.250 nan 0.000 0.479 25 I N 1.864 122.427 120.570 -0.013 0.000 2.474 25 I HA 0.031 4.201 4.170 0.000 0.000 0.287 25 I C 0.111 176.207 176.117 -0.035 0.000 1.048 25 I CA -0.446 60.833 61.300 -0.035 0.000 1.383 25 I CB 0.700 38.622 38.000 -0.131 0.000 1.412 25 I HN 0.299 nan 8.210 nan 0.000 0.531 26 c N 7.388 125.978 118.600 -0.016 0.000 2.264 26 c HA 0.429 4.999 4.570 0.000 0.000 0.322 26 c C 0.448 174.538 174.090 0.001 0.000 1.210 26 c CA -0.791 55.532 56.329 -0.010 0.000 1.539 26 c CB -0.262 42.247 42.510 -0.003 0.000 2.167 26 c HN 0.570 nan 8.230 nan 0.000 0.463 27 L N 3.723 124.945 121.223 -0.002 0.000 2.483 27 L HA 0.112 4.452 4.340 0.000 0.000 0.276 27 L C 0.603 177.536 176.870 0.106 0.000 1.213 27 L CA -0.366 54.494 54.840 0.033 0.000 0.843 27 L CB 0.033 42.098 42.059 0.011 0.000 1.107 27 L HN 0.541 nan 8.230 nan 0.000 0.487 28 Y N 2.285 122.577 120.300 -0.013 0.000 3.036 28 Y HA -0.023 4.527 4.550 -0.000 0.000 0.354 28 Y C 1.197 177.085 175.900 -0.021 0.000 1.267 28 Y CA 0.991 59.086 58.100 -0.009 0.000 1.606 28 Y CB -0.139 38.332 38.460 0.019 0.000 1.164 28 Y HN 0.773 nan 8.280 nan 0.000 0.587 29 G N 3.913 112.799 108.800 0.142 0.000 2.383 29 G HA2 -0.320 3.641 3.960 0.000 0.000 0.229 29 G HA3 -0.320 3.641 3.960 0.000 0.000 0.229 29 G C 0.573 175.454 174.900 -0.032 0.000 1.089 29 G CA 0.252 45.295 45.100 -0.095 0.000 0.640 29 G HN 0.696 nan 8.290 nan 0.000 0.510 30 Q N 2.523 122.318 119.800 -0.009 0.000 2.580 30 Q HA 0.412 4.753 4.340 0.000 0.000 0.232 30 Q C 0.909 176.903 176.000 -0.009 0.000 1.326 30 Q CA 0.415 56.210 55.803 -0.013 0.000 0.887 30 Q CB -0.382 28.351 28.738 -0.009 0.000 1.617 30 Q HN 0.815 nan 8.270 nan 0.000 0.554 31 S N 1.570 117.262 115.700 -0.014 0.000 2.673 31 S HA -0.045 4.425 4.470 0.000 0.000 0.308 31 S C 0.210 174.801 174.600 -0.015 0.000 1.246 31 S CA -0.642 57.549 58.200 -0.016 0.000 1.077 31 S CB 0.145 63.336 63.200 -0.015 0.000 0.814 31 S HN 0.610 nan 8.310 nan 0.000 0.503 32 c N 3.322 121.911 118.600 -0.019 0.000 2.364 32 c HA 0.728 5.298 4.570 0.000 0.000 0.356 32 c C 0.199 174.282 174.090 -0.012 0.000 1.201 32 c CA -0.584 55.737 56.329 -0.014 0.000 2.227 32 c CB 0.311 42.812 42.510 -0.014 0.000 2.387 32 c HN 1.051 nan 8.230 nan 0.000 0.546 33 N N 2.214 120.910 118.700 -0.006 0.000 2.609 33 N HA 0.172 4.912 4.740 0.000 0.000 0.251 33 N C 0.019 175.529 175.510 -0.000 0.000 1.526 33 N CA 0.610 53.657 53.050 -0.004 0.000 0.931 33 N CB 0.237 38.721 38.487 -0.004 0.000 1.460 33 N HN 0.973 nan 8.380 nan 0.000 0.526 34 D N -0.613 119.788 120.400 0.003 0.000 3.884 34 D HA -0.184 4.456 4.640 0.000 0.000 0.205 34 D C 0.594 176.897 176.300 0.005 0.000 1.191 34 D CA 1.686 55.690 54.000 0.006 0.000 2.350 34 D CB -1.276 39.527 40.800 0.005 0.000 1.204 34 D HN 0.414 nan 8.370 nan 0.000 0.432 35 G N 2.319 111.120 108.800 0.002 0.000 3.101 35 G HA2 0.381 4.341 3.960 0.000 0.000 0.272 35 G HA3 0.381 4.341 3.960 0.000 0.000 0.272 35 G C 0.446 175.346 174.900 -0.000 0.000 0.801 35 G CA 1.348 46.449 45.100 0.001 0.000 1.978 35 G HN 0.715 nan 8.290 nan 0.000 0.591 36 Q N -1.083 118.718 119.800 0.000 0.000 0.779 36 Q HA -0.270 4.070 4.340 0.000 0.000 0.325 36 Q C -0.376 175.621 176.000 -0.004 0.000 1.064 36 Q CA 1.262 57.064 55.803 -0.002 0.000 0.456 36 Q CB -0.932 27.804 28.738 -0.004 0.000 5.212 36 Q HN 0.562 nan 8.270 nan 0.000 0.389 37 c N -1.856 116.740 118.600 -0.007 0.000 3.321 37 c HA 0.399 4.969 4.570 0.000 0.000 0.363 37 c C 1.638 175.721 174.090 -0.011 0.000 1.705 37 c CA -0.137 56.187 56.329 -0.009 0.000 1.298 37 c CB 1.226 43.730 42.510 -0.010 0.000 2.086 37 c HN 0.902 nan 8.230 nan 0.000 0.438 38 S N 0.503 116.195 115.700 -0.014 0.000 2.462 38 S HA 0.075 4.545 4.470 0.000 0.000 0.243 38 S C 1.692 176.283 174.600 -0.016 0.000 1.003 38 S CA 1.844 60.034 58.200 -0.016 0.000 0.970 38 S CB -0.642 62.546 63.200 -0.020 0.000 0.762 38 S HN 1.750 nan 8.310 nan 0.000 0.510 39 G N 1.124 109.915 108.800 -0.016 0.000 2.363 39 G HA2 -0.264 3.696 3.960 0.000 0.000 0.238 39 G HA3 -0.264 3.696 3.960 0.000 0.000 0.238 39 G C -0.387 174.501 174.900 -0.020 0.000 1.062 39 G CA 0.303 45.393 45.100 -0.017 0.000 0.629 39 G HN 0.547 nan 8.290 nan 0.000 0.514 40 D N 2.222 122.608 120.400 -0.023 0.000 2.427 40 D HA 0.498 5.138 4.640 0.000 0.000 0.226 40 D C -0.710 175.568 176.300 -0.036 0.000 1.076 40 D CA -1.173 52.810 54.000 -0.028 0.000 0.849 40 D CB 2.206 42.989 40.800 -0.028 0.000 1.052 40 D HN 0.263 nan 8.370 nan 0.000 0.515 41 P HA -0.031 nan 4.420 nan 0.000 0.224 41 P C -0.485 176.767 177.300 -0.080 0.000 1.190 41 P CA 0.059 63.134 63.100 -0.042 0.000 0.644 41 P CB 0.256 31.943 31.700 -0.022 0.000 0.895 42 K N -2.724 117.626 120.400 -0.083 0.000 5.169 42 K HA -0.053 4.267 4.320 0.000 0.000 0.628 42 K C -2.768 173.675 176.600 -0.261 0.000 2.572 42 K CA -0.299 55.917 56.287 -0.118 0.000 1.957 42 K CB -2.495 29.949 32.500 -0.094 0.000 2.585 42 K HN 0.182 nan 8.250 nan 0.000 0.224 43 P HA 0.139 nan 4.420 nan 0.000 0.285 43 P C -0.758 176.517 177.300 -0.041 0.000 1.282 43 P CA 0.260 63.293 63.100 -0.113 0.000 0.778 43 P CB 0.453 32.098 31.700 -0.091 0.000 1.222 44 S N -3.774 111.921 115.700 -0.007 0.000 2.727 44 S HA 0.517 4.987 4.470 0.000 0.000 0.275 44 S C -1.056 173.556 174.600 0.020 0.000 0.995 44 S CA -0.819 57.381 58.200 0.000 0.000 0.893 44 S CB 0.248 63.438 63.200 -0.017 0.000 1.135 44 S HN 0.809 nan 8.310 nan 0.000 0.460 45 S N -0.227 115.482 115.700 0.015 0.000 2.633 45 S HA 0.612 5.082 4.470 0.000 0.000 0.271 45 S C -1.584 172.998 174.600 -0.031 0.000 1.112 45 S CA -0.122 58.101 58.200 0.038 0.000 0.828 45 S CB 1.197 64.451 63.200 0.090 0.000 1.086 45 S HN 1.059 nan 8.310 nan 0.000 0.461 46 E N 0.662 120.790 120.200 -0.119 0.000 2.702 46 E HA 0.362 4.712 4.350 0.000 0.000 0.225 46 E C -0.697 175.739 176.600 -0.274 0.000 0.942 46 E CA -0.163 56.102 56.400 -0.226 0.000 1.210 46 E CB -0.076 29.442 29.700 -0.304 0.000 1.143 46 E HN 0.333 nan 8.360 nan 0.000 0.544 47 F N 2.296 122.268 119.950 0.037 0.000 2.399 47 F HA 0.269 4.796 4.527 -0.000 0.000 0.342 47 F C 1.023 176.860 175.800 0.061 0.000 1.106 47 F CA -0.767 57.276 58.000 0.071 0.000 1.196 47 F CB 0.731 39.803 39.000 0.120 0.000 1.163 47 F HN -0.110 nan 8.300 nan 0.000 0.547 48 E N 2.524 122.880 120.200 0.260 0.000 2.316 48 E HA 0.064 4.415 4.350 0.000 0.000 0.275 48 E C -0.306 176.394 176.600 0.167 0.000 1.029 48 E CA -0.490 56.011 56.400 0.167 0.000 0.871 48 E CB 0.537 30.324 29.700 0.146 0.000 1.022 48 E HN 0.582 nan 8.360 nan 0.000 0.418 49 E N 2.365 122.575 120.200 0.017 0.000 2.458 49 E HA 0.063 4.413 4.350 0.000 0.000 0.264 49 E C -0.510 176.068 176.600 -0.037 0.000 1.097 49 E CA 0.723 57.023 56.400 -0.166 0.000 0.973 49 E CB 0.323 29.951 29.700 -0.121 0.000 0.963 49 E HN 0.325 nan 8.360 nan 0.000 0.451 50 F N -1.602 118.366 119.950 0.030 0.000 2.713 50 F HA 0.537 5.064 4.527 0.000 0.000 0.311 50 F C -1.198 174.610 175.800 0.013 0.000 1.141 50 F CA -1.385 56.627 58.000 0.021 0.000 0.939 50 F CB 1.032 40.043 39.000 0.017 0.000 1.325 50 F HN 0.090 nan 8.300 nan 0.000 0.453 51 E N 1.354 121.728 120.200 0.290 0.000 2.199 51 E HA 0.688 5.038 4.350 0.000 0.000 0.269 51 E C -0.553 176.161 176.600 0.190 0.000 0.899 51 E CA -0.533 55.974 56.400 0.178 0.000 0.772 51 E CB 2.053 31.810 29.700 0.094 0.000 1.155 51 E HN 0.706 nan 8.360 nan 0.000 0.408 52 I N -1.466 119.199 120.570 0.159 0.000 3.337 52 I HA 0.425 4.595 4.170 0.000 0.000 0.321 52 I C -0.858 175.303 176.117 0.073 0.000 1.413 52 I CA -0.469 60.894 61.300 0.104 0.000 0.881 52 I CB 0.231 38.291 38.000 0.101 0.000 1.976 52 I HN 0.292 nan 8.210 nan 0.000 0.715 53 D N 0.524 120.961 120.400 0.062 0.000 2.655 53 D HA 0.393 5.033 4.640 0.000 0.000 0.229 53 D C -1.329 174.990 176.300 0.031 0.000 1.229 53 D CA -0.283 53.742 54.000 0.042 0.000 0.807 53 D CB 2.256 43.082 40.800 0.044 0.000 1.514 53 D HN 0.258 nan 8.370 nan 0.000 0.444 54 E N 1.657 121.871 120.200 0.023 0.000 2.249 54 E HA 0.338 4.688 4.350 0.000 0.000 0.280 54 E C -0.142 176.467 176.600 0.015 0.000 1.016 54 E CA 0.047 56.457 56.400 0.017 0.000 0.830 54 E CB 1.198 30.906 29.700 0.014 0.000 1.081 54 E HN 0.571 nan 8.360 nan 0.000 0.395 55 E N 2.588 122.796 120.200 0.012 0.000 2.370 55 E HA -0.054 4.296 4.350 0.000 0.000 0.195 55 E C 0.010 176.615 176.600 0.008 0.000 1.001 55 E CA -0.055 56.350 56.400 0.010 0.000 1.531 55 E CB 0.162 29.867 29.700 0.010 0.000 2.982 55 E HN 0.627 nan 8.360 nan 0.000 1.057 56 E N 1.476 121.681 120.200 0.009 0.000 4.034 56 E HA 0.254 4.604 4.350 0.000 0.000 0.297 56 E C -0.095 176.509 176.600 0.007 0.000 1.372 56 E CA -0.377 56.028 56.400 0.007 0.000 1.555 56 E CB 0.487 30.192 29.700 0.008 0.000 1.488 56 E HN -0.031 nan 8.360 nan 0.000 0.782 57 K N 0.000 120.404 120.400 0.006 0.000 2.780 57 K HA 0.000 4.320 4.320 0.000 0.000 0.191 57 K CA 0.000 56.291 56.287 0.006 0.000 0.838 57 K CB 0.000 32.503 32.500 0.005 0.000 1.064 57 K HN 0.000 nan 8.250 nan 0.000 0.543