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_K 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 0.000 175.846 176.117 -0.452 0.000 1.063 1 I CA 0.000 61.104 61.300 -0.326 0.000 1.566 1 I CB 0.000 37.750 38.000 -0.417 0.000 1.214 2 R N 5.233 125.502 120.500 -0.387 0.000 2.288 2 R HA 0.584 4.924 4.340 0.000 0.000 0.326 2 R C -0.591 175.529 176.300 -0.301 0.000 0.959 2 R CA -0.548 55.375 56.100 -0.294 0.000 0.834 2 R CB 1.056 31.280 30.300 -0.126 0.000 1.157 2 R HN 0.254 nan 8.270 nan 0.000 0.470 3 F N -0.031 119.929 119.950 0.017 0.000 2.352 3 F HA 0.340 4.867 4.527 0.000 0.000 0.304 3 F C 1.976 177.786 175.800 0.018 0.000 1.215 3 F CA 0.873 58.887 58.000 0.022 0.000 1.121 3 F CB 0.330 39.347 39.000 0.027 0.000 1.329 3 F HN 0.717 nan 8.300 nan 0.000 0.528 4 G N -0.146 108.804 108.800 0.249 0.000 2.363 4 G HA2 -0.333 3.627 3.960 0.000 0.000 0.238 4 G HA3 -0.333 3.627 3.960 0.000 0.000 0.238 4 G C 0.752 175.703 174.900 0.086 0.000 1.062 4 G CA 0.414 45.593 45.100 0.131 0.000 0.629 4 G HN 0.471 nan 8.290 nan 0.000 0.514 5 M N 1.541 121.185 119.600 0.073 0.000 2.652 5 M HA 0.390 4.870 4.480 0.000 0.000 0.226 5 M C 1.823 178.151 176.300 0.047 0.000 1.244 5 M CA 0.796 56.123 55.300 0.044 0.000 0.986 5 M CB 0.035 32.648 32.600 0.021 0.000 1.666 5 M HN 1.190 nan 8.290 nan 0.000 0.460 6 G N 0.934 109.775 108.800 0.070 0.000 2.200 6 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 6 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 6 G C 1.158 176.098 174.900 0.066 0.000 0.993 6 G CA 0.467 45.608 45.100 0.069 0.000 0.701 6 G HN 0.385 nan 8.290 nan 0.000 0.524 7 K N -0.709 119.726 120.400 0.057 0.000 2.209 7 K HA 0.051 4.371 4.320 0.000 0.000 0.204 7 K C 1.206 177.840 176.600 0.057 0.000 1.048 7 K CA 1.127 57.433 56.287 0.032 0.000 0.940 7 K CB 0.025 32.518 32.500 -0.013 0.000 0.729 7 K HN 0.448 nan 8.250 nan 0.000 0.451 8 V N 4.316 124.304 119.914 0.123 0.000 2.289 8 V HA 0.168 4.288 4.120 0.000 0.000 0.272 8 V C -2.457 173.761 176.094 0.206 0.000 1.026 8 V CA -1.722 60.690 62.300 0.187 0.000 0.807 8 V CB 1.396 33.401 31.823 0.303 0.000 1.044 8 V HN 0.013 nan 8.190 nan 0.000 0.443 9 P HA 0.254 nan 4.420 nan 0.000 0.286 9 P C -0.221 177.153 177.300 0.123 0.000 1.269 9 P CA -0.277 62.894 63.100 0.117 0.000 0.787 9 P CB 1.260 33.010 31.700 0.083 0.000 0.920 10 c N 6.096 124.727 118.600 0.053 0.000 2.601 10 c HA 0.293 4.864 4.570 0.000 0.000 0.409 10 c C -1.334 172.747 174.090 -0.015 0.000 1.293 10 c CA -0.777 55.533 56.329 -0.032 0.000 2.101 10 c CB -0.241 42.220 42.510 -0.081 0.000 2.639 10 c HN 0.533 nan 8.230 nan 0.000 0.592 11 P HA 0.123 nan 4.420 nan 0.000 0.280 11 P C -0.772 176.515 177.300 -0.021 0.000 1.244 11 P CA 0.063 63.160 63.100 -0.004 0.000 0.784 11 P CB 0.492 32.196 31.700 0.007 0.000 0.913 12 D N 1.984 122.381 120.400 -0.005 0.000 2.570 12 D HA 0.285 4.925 4.640 0.000 0.000 0.243 12 D C 0.934 177.226 176.300 -0.012 0.000 1.171 12 D CA 1.970 55.965 54.000 -0.008 0.000 0.879 12 D CB -0.250 40.550 40.800 -0.000 0.000 1.143 12 D HN 0.759 nan 8.370 nan 0.000 0.511 13 G N 3.476 112.264 108.800 -0.019 0.000 2.342 13 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 13 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 13 G C -0.875 174.007 174.900 -0.030 0.000 1.243 13 G CA -0.685 44.404 45.100 -0.019 0.000 1.083 13 G HN 0.543 nan 8.290 nan 0.000 0.500 14 E N 0.092 120.278 120.200 -0.023 0.000 2.159 14 E HA 0.320 4.670 4.350 0.000 0.000 0.272 14 E C 0.374 176.950 176.600 -0.040 0.000 1.138 14 E CA -0.198 56.188 56.400 -0.023 0.000 0.915 14 E CB 1.586 31.284 29.700 -0.004 0.000 1.028 14 E HN 0.568 nan 8.360 nan 0.000 0.423 15 V N 4.150 124.015 119.914 -0.082 0.000 2.485 15 V HA 0.043 4.163 4.120 0.000 0.000 0.287 15 V C 1.278 177.309 176.094 -0.105 0.000 1.022 15 V CA 0.788 62.967 62.300 -0.202 0.000 1.067 15 V CB 0.845 32.506 31.823 -0.270 0.000 0.967 15 V HN 0.876 nan 8.190 nan 0.000 0.479 16 G N 6.421 115.117 108.800 -0.173 0.000 2.650 16 G HA2 0.023 3.983 3.960 0.000 0.000 0.214 16 G HA3 0.023 3.983 3.960 0.000 0.000 0.214 16 G C 0.145 174.878 174.900 -0.278 0.000 1.136 16 G CA 0.784 45.869 45.100 -0.025 0.000 0.789 16 G HN 0.876 nan 8.290 nan 0.000 0.536 17 Y N -2.266 117.939 120.300 -0.158 0.000 2.553 17 Y HA 0.679 5.229 4.550 0.000 0.000 0.347 17 Y C -0.113 175.757 175.900 -0.049 0.000 1.019 17 Y CA -1.754 56.210 58.100 -0.227 0.000 1.032 17 Y CB 0.303 38.675 38.460 -0.146 0.000 1.284 17 Y HN -0.181 nan 8.280 nan 0.000 0.466 18 T N 2.914 117.535 114.554 0.111 0.000 2.928 18 T HA 0.357 4.707 4.350 0.000 0.000 0.305 18 T C -0.134 174.605 174.700 0.065 0.000 1.035 18 T CA 0.455 62.564 62.100 0.016 0.000 1.145 18 T CB -0.116 68.718 68.868 -0.057 0.000 0.963 18 T HN 1.016 nan 8.240 nan 0.000 0.545 19 c N 2.864 121.422 118.600 -0.070 0.000 3.295 19 c HA 0.628 5.198 4.570 0.000 0.000 0.341 19 c C -1.690 172.384 174.090 -0.026 0.000 1.418 19 c CA -1.022 55.337 56.329 0.051 0.000 1.240 19 c CB 1.137 43.734 42.510 0.146 0.000 1.562 19 c HN 0.896 nan 8.230 nan 0.000 0.457 20 D N 0.286 120.737 120.400 0.085 0.000 2.168 20 D HA 0.680 5.320 4.640 0.000 0.000 0.246 20 D C 0.474 176.800 176.300 0.042 0.000 1.050 20 D CA -0.289 53.746 54.000 0.058 0.000 0.857 20 D CB 1.512 42.389 40.800 0.129 0.000 1.169 20 D HN 0.688 nan 8.370 nan 0.000 0.453 21 c N 2.046 120.655 118.600 0.015 0.000 3.566 21 c HA 0.461 5.031 4.570 0.000 0.000 0.156 21 c C 2.133 176.234 174.090 0.017 0.000 2.372 21 c CA 0.465 56.800 56.329 0.010 0.000 1.111 21 c CB -0.613 41.892 42.510 -0.009 0.000 1.685 21 c HN 0.804 nan 8.230 nan 0.000 0.631 22 G N 0.502 109.308 108.800 0.010 0.000 2.670 22 G HA2 -0.019 3.941 3.960 0.000 0.000 0.215 22 G HA3 -0.019 3.941 3.960 0.000 0.000 0.215 22 G C 1.075 175.987 174.900 0.020 0.000 1.359 22 G CA 1.204 46.312 45.100 0.013 0.000 0.897 22 G HN 0.805 nan 8.290 nan 0.000 0.552 23 E N -1.458 118.752 120.200 0.017 0.000 2.606 23 E HA 0.283 4.633 4.350 0.000 0.000 0.224 23 E C 0.104 176.716 176.600 0.019 0.000 0.930 23 E CA -0.438 55.976 56.400 0.023 0.000 1.125 23 E CB 0.483 30.195 29.700 0.020 0.000 1.123 23 E HN -0.014 nan 8.360 nan 0.000 0.522 24 K N 1.622 122.026 120.400 0.006 0.000 2.143 24 K HA 0.402 4.722 4.320 0.000 0.000 0.272 24 K C -0.119 176.468 176.600 -0.022 0.000 1.001 24 K CA -0.589 55.694 56.287 -0.008 0.000 0.915 24 K CB 1.717 34.209 32.500 -0.014 0.000 1.047 24 K HN 0.133 nan 8.250 nan 0.000 0.458 25 I N 2.152 122.693 120.570 -0.048 0.000 2.322 25 I HA 0.044 4.214 4.170 0.000 0.000 0.292 25 I C 0.209 176.265 176.117 -0.103 0.000 1.060 25 I CA -0.525 60.711 61.300 -0.106 0.000 1.309 25 I CB 0.726 38.614 38.000 -0.187 0.000 1.415 25 I HN 0.299 nan 8.210 nan 0.000 0.492 26 c N 8.051 126.595 118.600 -0.095 0.000 2.349 26 c HA 0.337 4.907 4.570 0.000 0.000 0.348 26 c C 0.661 174.699 174.090 -0.087 0.000 1.223 26 c CA -0.669 55.613 56.329 -0.079 0.000 1.746 26 c CB -0.900 41.567 42.510 -0.071 0.000 2.360 26 c HN 0.562 nan 8.230 nan 0.000 0.533 27 L N 5.629 126.810 121.223 -0.070 0.000 2.483 27 L HA 0.090 4.430 4.340 0.000 0.000 0.276 27 L C 0.488 177.371 176.870 0.022 0.000 1.213 27 L CA -0.397 54.419 54.840 -0.040 0.000 0.843 27 L CB -0.002 42.032 42.059 -0.041 0.000 1.107 27 L HN 0.572 nan 8.230 nan 0.000 0.487 28 Y N 2.792 123.044 120.300 -0.081 0.000 2.865 28 Y HA 0.196 4.746 4.550 0.000 0.000 0.338 28 Y C 0.834 176.701 175.900 -0.055 0.000 1.269 28 Y CA 0.426 58.487 58.100 -0.065 0.000 1.585 28 Y CB -0.296 38.151 38.460 -0.020 0.000 1.224 28 Y HN 0.698 nan 8.280 nan 0.000 0.554 29 G N 5.065 113.852 108.800 -0.021 0.000 2.455 29 G HA2 -0.077 3.883 3.960 0.000 0.000 0.169 29 G HA3 -0.077 3.883 3.960 0.000 0.000 0.169 29 G C -0.655 174.186 174.900 -0.097 0.000 1.074 29 G CA -0.133 44.851 45.100 -0.194 0.000 0.796 29 G HN 0.792 nan 8.290 nan 0.000 0.489 30 Q N -0.982 118.789 119.800 -0.050 0.000 2.575 30 Q HA 0.653 4.993 4.340 0.000 0.000 0.290 30 Q C -0.775 175.200 176.000 -0.042 0.000 0.963 30 Q CA -0.489 55.285 55.803 -0.048 0.000 0.783 30 Q CB 2.124 30.832 28.738 -0.050 0.000 1.467 30 Q HN 0.742 nan 8.270 nan 0.000 0.402 31 S N -0.268 115.409 115.700 -0.038 0.000 2.519 31 S HA 0.731 5.201 4.470 0.000 0.000 0.309 31 S C -0.278 174.303 174.600 -0.032 0.000 1.100 31 S CA -0.822 57.357 58.200 -0.034 0.000 1.059 31 S CB 0.677 63.862 63.200 -0.026 0.000 1.008 31 S HN 0.737 nan 8.310 nan 0.000 0.478 32 c N 1.587 120.167 118.600 -0.033 0.000 2.411 32 c HA 0.800 5.370 4.570 0.000 0.000 0.330 32 c C -0.659 173.420 174.090 -0.018 0.000 1.224 32 c CA -0.833 55.480 56.329 -0.026 0.000 1.770 32 c CB -0.075 42.418 42.510 -0.028 0.000 2.297 32 c HN 0.864 nan 8.230 nan 0.000 0.507 33 N N 2.731 121.423 118.700 -0.014 0.000 2.626 33 N HA 0.444 5.184 4.740 0.000 0.000 0.242 33 N C -0.145 175.361 175.510 -0.006 0.000 1.005 33 N CA 0.336 53.381 53.050 -0.009 0.000 0.905 33 N CB 0.837 39.319 38.487 -0.008 0.000 1.128 33 N HN 1.031 nan 8.380 nan 0.000 0.512 34 D N 1.206 121.604 120.400 -0.004 0.000 3.685 34 D HA -0.233 4.407 4.640 0.000 0.000 0.152 34 D C 0.750 177.049 176.300 -0.001 0.000 0.966 34 D CA 2.215 56.214 54.000 -0.001 0.000 1.085 34 D CB -0.707 40.093 40.800 0.001 0.000 0.521 34 D HN 0.534 nan 8.370 nan 0.000 0.543 35 G N 0.713 109.513 108.800 -0.000 0.000 3.353 35 G HA2 0.321 4.281 3.960 0.000 0.000 0.247 35 G HA3 0.321 4.281 3.960 0.000 0.000 0.247 35 G C -0.290 174.608 174.900 -0.004 0.000 1.025 35 G CA 0.757 45.857 45.100 -0.001 0.000 1.863 35 G HN 0.467 nan 8.290 nan 0.000 0.635 36 Q N -0.531 119.265 119.800 -0.007 0.000 2.443 36 Q HA 0.274 4.614 4.340 0.000 0.000 0.258 36 Q C -1.788 174.202 176.000 -0.016 0.000 0.967 36 Q CA -0.669 55.128 55.803 -0.011 0.000 0.951 36 Q CB 1.733 30.465 28.738 -0.010 0.000 1.459 36 Q HN 0.174 nan 8.270 nan 0.000 0.415 37 c N 2.226 120.814 118.600 -0.019 0.000 2.293 37 c HA 0.750 5.320 4.570 0.000 0.000 0.323 37 c C -0.114 173.961 174.090 -0.026 0.000 1.240 37 c CA -0.145 56.168 56.329 -0.026 0.000 1.497 37 c CB 0.875 43.366 42.510 -0.031 0.000 2.171 37 c HN 0.655 nan 8.230 nan 0.000 0.465 38 S N 2.206 117.889 115.700 -0.027 0.000 2.536 38 S HA 0.953 5.423 4.470 0.000 0.000 0.298 38 S C -0.077 174.504 174.600 -0.033 0.000 1.083 38 S CA 0.419 58.603 58.200 -0.027 0.000 0.995 38 S CB 1.479 64.666 63.200 -0.022 0.000 1.058 38 S HN 1.299 nan 8.310 nan 0.000 0.488 39 G N 2.057 110.836 108.800 -0.035 0.000 2.345 39 G HA2 0.240 4.200 3.960 0.000 0.000 0.285 39 G HA3 0.240 4.200 3.960 0.000 0.000 0.285 39 G C -2.312 172.560 174.900 -0.047 0.000 1.297 39 G CA -0.621 44.453 45.100 -0.042 0.000 0.875 39 G HN 0.565 nan 8.290 nan 0.000 0.506 40 D N 1.973 122.338 120.400 -0.058 0.000 2.363 40 D HA 0.298 4.938 4.640 0.000 0.000 0.258 40 D C -2.423 173.827 176.300 -0.084 0.000 1.259 40 D CA -0.843 53.120 54.000 -0.062 0.000 0.921 40 D CB 2.281 43.047 40.800 -0.056 0.000 1.201 40 D HN 0.188 nan 8.370 nan 0.000 0.524 41 P HA 0.071 nan 4.420 nan 0.000 0.262 41 P C -0.110 177.129 177.300 -0.101 0.000 1.455 41 P CA -0.139 62.901 63.100 -0.099 0.000 1.217 41 P CB 0.271 31.929 31.700 -0.070 0.000 1.625 42 K N 2.048 122.368 120.400 -0.134 0.000 2.644 42 K HA 0.218 4.538 4.320 0.000 0.000 0.198 42 K C -1.406 175.106 176.600 -0.146 0.000 1.113 42 K CA -0.705 55.513 56.287 -0.114 0.000 1.073 42 K CB 0.317 32.764 32.500 -0.089 0.000 0.811 42 K HN 0.401 nan 8.250 nan 0.000 0.508 43 P HA 0.228 nan 4.420 nan 0.000 0.342 43 P C -0.487 176.739 177.300 -0.124 0.000 1.369 43 P CA -0.246 62.680 63.100 -0.291 0.000 0.800 43 P CB 0.338 31.569 31.700 -0.781 0.000 1.884 44 S N -1.984 113.700 115.700 -0.026 0.000 3.749 44 S HA -0.082 4.388 4.470 0.000 0.000 0.348 44 S C 0.240 174.886 174.600 0.077 0.000 1.045 44 S CA 1.111 59.385 58.200 0.124 0.000 1.051 44 S CB -2.277 61.002 63.200 0.131 0.000 0.898 44 S HN 0.996 nan 8.310 nan 0.000 0.472 45 S N -0.357 115.387 115.700 0.073 0.000 3.423 45 S HA -0.190 4.280 4.470 0.000 0.000 0.847 45 S C 0.698 175.329 174.600 0.052 0.000 1.172 45 S CA 1.040 59.303 58.200 0.104 0.000 0.998 45 S CB -0.298 62.991 63.200 0.149 0.000 0.656 45 S HN 0.977 nan 8.310 nan 0.000 0.293 46 E N 1.604 121.820 120.200 0.026 0.000 2.473 46 E HA 0.227 4.577 4.350 0.000 0.000 0.204 46 E C -0.010 176.501 176.600 -0.148 0.000 0.994 46 E CA -0.149 56.182 56.400 -0.115 0.000 0.945 46 E CB 0.089 29.646 29.700 -0.238 0.000 0.990 46 E HN 0.443 nan 8.360 nan 0.000 0.493 47 F N 3.049 123.025 119.950 0.042 0.000 2.438 47 F HA 0.198 4.725 4.527 0.000 0.000 0.356 47 F C 0.972 176.814 175.800 0.071 0.000 1.099 47 F CA -0.584 57.462 58.000 0.078 0.000 1.185 47 F CB 0.923 39.997 39.000 0.125 0.000 1.115 47 F HN -0.035 nan 8.300 nan 0.000 0.526 48 E N 2.612 122.960 120.200 0.247 0.000 2.422 48 E HA 0.023 4.373 4.350 0.000 0.000 0.260 48 E C -0.342 176.349 176.600 0.152 0.000 1.108 48 E CA -0.446 56.051 56.400 0.161 0.000 0.943 48 E CB 0.588 30.373 29.700 0.141 0.000 0.961 48 E HN 0.583 nan 8.360 nan 0.000 0.443 49 E N 1.592 121.808 120.200 0.027 0.000 2.383 49 E HA 0.238 4.588 4.350 0.000 0.000 0.264 49 E C -0.640 175.943 176.600 -0.029 0.000 1.050 49 E CA 0.019 56.332 56.400 -0.144 0.000 0.896 49 E CB 0.506 30.143 29.700 -0.106 0.000 0.982 49 E HN 0.268 nan 8.360 nan 0.000 0.424 50 F N -1.472 118.498 119.950 0.033 0.000 2.685 50 F HA 0.498 5.025 4.527 -0.000 0.000 0.315 50 F C -0.624 175.186 175.800 0.016 0.000 1.126 50 F CA -1.393 56.622 58.000 0.024 0.000 0.950 50 F CB 1.081 40.094 39.000 0.022 0.000 1.360 50 F HN 0.285 nan 8.300 nan 0.000 0.469 51 E N 1.005 121.385 120.200 0.299 0.000 2.191 51 E HA 0.702 5.052 4.350 0.000 0.000 0.274 51 E C -0.929 175.792 176.600 0.203 0.000 0.948 51 E CA -0.414 56.093 56.400 0.179 0.000 0.802 51 E CB 1.597 31.357 29.700 0.101 0.000 1.137 51 E HN 0.829 nan 8.360 nan 0.000 0.397 52 I N 1.098 121.758 120.570 0.151 0.000 2.926 52 I HA 0.033 4.203 4.170 0.000 0.000 0.288 52 I C -0.679 175.478 176.117 0.067 0.000 0.901 52 I CA -0.326 61.043 61.300 0.115 0.000 2.327 52 I CB -0.078 38.012 38.000 0.150 0.000 1.697 52 I HN 0.707 nan 8.210 nan 0.000 0.450 53 D N 3.471 123.907 120.400 0.062 0.000 8.628 53 D HA -0.269 4.371 4.640 0.000 0.000 0.260 53 D C 0.058 176.375 176.300 0.028 0.000 2.259 53 D CA 1.147 55.170 54.000 0.038 0.000 1.986 53 D CB -0.116 40.701 40.800 0.029 0.000 0.929 53 D HN 0.692 nan 8.370 nan 0.000 0.691 54 E N -0.192 120.021 120.200 0.021 0.000 3.079 54 E HA -0.052 4.298 4.350 0.000 0.000 0.267 54 E C 0.485 177.093 176.600 0.013 0.000 1.509 54 E CA 0.074 56.483 56.400 0.015 0.000 1.630 54 E CB -0.360 29.347 29.700 0.012 0.000 1.373 54 E HN 0.534 nan 8.360 nan 0.000 0.439 55 E N 1.956 122.165 120.200 0.015 0.000 2.462 55 E HA 0.030 4.380 4.350 0.000 0.000 0.255 55 E C -0.763 175.844 176.600 0.011 0.000 1.311 55 E CA -0.462 55.945 56.400 0.012 0.000 1.629 55 E CB 0.128 29.837 29.700 0.014 0.000 1.510 55 E HN 0.237 nan 8.360 nan 0.000 0.438 56 E N 1.781 121.986 120.200 0.009 0.000 2.585 56 E HA -0.062 4.288 4.350 0.000 0.000 0.252 56 E C -0.590 176.013 176.600 0.006 0.000 0.981 56 E CA 0.591 56.995 56.400 0.007 0.000 0.943 56 E CB 0.406 30.109 29.700 0.005 0.000 0.923 56 E HN 0.179 nan 8.360 nan 0.000 0.486 57 K N 0.000 120.403 120.400 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 56.290 56.287 0.005 0.000 0.838 57 K CB 0.000 32.503 32.500 0.006 0.000 1.064 57 K HN 0.000 nan 8.250 nan 0.000 0.543