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 1w6x_1_B DATA FIRST_RESID 173 DATA SEQUENCE MRAEALFDFT GNSKLELNFK AGDVIFLLSR INKDWLEGTV RGATGIFPLS DATA SEQUENCE FVKILK 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 173 M HA 0.000 nan 4.480 nan 0.000 0.227 173 M C 0.000 176.317 176.300 0.028 0.000 1.140 173 M CA 0.000 55.310 55.300 0.017 0.000 0.988 173 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 174 R N -0.093 120.432 120.500 0.042 0.000 2.867 174 R HA 0.959 5.306 4.340 0.012 0.000 0.268 174 R C -1.062 175.245 176.300 0.012 0.000 1.014 174 R CA -0.910 55.220 56.100 0.049 0.000 0.946 174 R CB 2.520 32.863 30.300 0.072 0.000 1.208 174 R HN 0.795 nan 8.270 nan 0.000 0.477 175 A N 0.884 123.695 122.820 -0.016 0.000 2.449 175 A HA 0.387 4.714 4.320 0.012 0.000 0.302 175 A C -1.357 176.156 177.584 -0.118 0.000 1.048 175 A CA -0.610 51.399 52.037 -0.047 0.000 0.708 175 A CB 1.788 20.781 19.000 -0.012 0.000 1.274 175 A HN 0.742 nan 8.150 nan 0.000 0.410 176 E N 1.842 121.980 120.200 -0.104 0.000 2.156 176 E HA 0.576 4.933 4.350 0.012 0.000 0.279 176 E C 0.104 176.607 176.600 -0.162 0.000 0.965 176 E CA -0.625 55.698 56.400 -0.129 0.000 0.789 176 E CB 1.289 30.939 29.700 -0.084 0.000 1.098 176 E HN 0.895 nan 8.360 nan 0.000 0.397 177 A N 5.033 127.715 122.820 -0.230 0.000 2.488 177 A HA 0.130 4.457 4.320 0.012 0.000 0.249 177 A C 0.662 178.206 177.584 -0.065 0.000 1.083 177 A CA -0.012 51.926 52.037 -0.165 0.000 0.768 177 A CB 0.255 19.165 19.000 -0.150 0.000 1.017 177 A HN 0.890 nan 8.150 nan 0.000 0.496 178 L N 1.222 122.403 121.223 -0.071 0.000 2.357 178 L HA 0.235 4.582 4.340 0.012 0.000 0.211 178 L C -0.321 176.143 176.870 -0.676 0.000 1.075 178 L CA 0.549 55.145 54.840 -0.407 0.000 0.830 178 L CB -0.081 41.653 42.059 -0.542 0.000 0.996 178 L HN 0.687 nan 8.230 nan 0.000 0.467 179 F N -1.387 118.638 119.950 0.126 0.000 2.620 179 F HA 0.355 4.888 4.527 0.010 0.000 0.320 179 F C -0.199 175.768 175.800 0.277 0.000 1.069 179 F CA -1.424 56.642 58.000 0.109 0.000 0.953 179 F CB 0.776 39.726 39.000 -0.084 0.000 1.322 179 F HN -0.270 nan 8.300 nan 0.000 0.479 180 D N 0.910 121.536 120.400 0.377 0.000 2.382 180 D HA 0.206 4.853 4.640 0.012 0.000 0.245 180 D C -1.116 175.331 176.300 0.244 0.000 1.120 180 D CA 0.421 54.569 54.000 0.247 0.000 0.890 180 D CB 0.744 41.626 40.800 0.137 0.000 1.201 180 D HN 0.298 nan 8.370 nan 0.000 0.433 181 F N 1.190 120.936 119.950 -0.341 0.000 2.553 181 F HA 0.288 4.820 4.527 0.009 0.000 0.335 181 F C -0.761 174.788 175.800 -0.419 0.000 1.148 181 F CA -0.571 57.139 58.000 -0.484 0.000 0.963 181 F CB 1.403 39.727 39.000 -1.127 0.000 1.217 181 F HN -0.003 nan 8.300 nan 0.000 0.441 182 T N 5.290 119.373 114.554 -0.786 0.000 2.788 182 T HA 0.571 4.928 4.350 0.012 0.000 0.296 182 T C 0.343 174.505 174.700 -0.897 0.000 1.009 182 T CA -0.516 61.206 62.100 -0.631 0.000 0.949 182 T CB 0.911 69.598 68.868 -0.302 0.000 0.946 182 T HN 0.829 nan 8.240 nan 0.000 0.453 183 G N 2.096 110.396 108.800 -0.833 0.000 2.476 183 G HA2 0.267 4.234 3.960 0.012 0.000 0.286 183 G HA3 0.267 4.234 3.960 0.012 0.000 0.286 183 G C 0.547 175.301 174.900 -0.243 0.000 1.177 183 G CA -0.745 44.013 45.100 -0.569 0.000 0.870 183 G HN 0.719 nan 8.290 nan 0.000 0.528 184 N N -0.636 117.987 118.700 -0.127 0.000 2.290 184 N HA 0.024 4.771 4.740 0.012 0.000 0.179 184 N C 1.201 176.687 175.510 -0.039 0.000 1.016 184 N CA 0.578 53.586 53.050 -0.070 0.000 0.871 184 N CB 0.257 38.722 38.487 -0.037 0.000 0.987 184 N HN 0.411 nan 8.380 nan 0.000 0.431 185 S N 0.271 115.962 115.700 -0.014 0.000 2.608 185 S HA 0.178 4.654 4.470 0.012 0.000 0.291 185 S C 0.885 175.496 174.600 0.019 0.000 1.146 185 S CA -0.877 57.325 58.200 0.003 0.000 1.043 185 S CB 1.089 64.296 63.200 0.010 0.000 1.037 185 S HN 0.253 nan 8.310 nan 0.000 0.520 186 K N 2.843 123.255 120.400 0.020 0.000 2.442 186 K HA 0.062 4.389 4.320 0.012 0.000 0.198 186 K C 1.416 178.051 176.600 0.059 0.000 1.042 186 K CA 1.001 57.309 56.287 0.034 0.000 0.958 186 K CB -0.366 32.150 32.500 0.026 0.000 0.766 186 K HN 0.562 nan 8.250 nan 0.000 0.474 187 L N 1.122 122.379 121.223 0.057 0.000 2.313 187 L HA 0.033 4.380 4.340 0.012 0.000 0.214 187 L C 0.607 177.558 176.870 0.135 0.000 1.119 187 L CA 0.576 55.460 54.840 0.072 0.000 0.809 187 L CB -0.145 41.935 42.059 0.035 0.000 0.933 187 L HN 0.274 nan 8.230 nan 0.000 0.449 188 E N 0.790 121.088 120.200 0.163 0.000 2.301 188 E HA 0.220 4.577 4.350 0.012 0.000 0.275 188 E C -0.789 175.995 176.600 0.306 0.000 1.030 188 E CA -0.620 55.965 56.400 0.309 0.000 0.852 188 E CB 1.842 31.741 29.700 0.332 0.000 1.060 188 E HN -0.087 nan 8.360 nan 0.000 0.401 189 L N 3.883 125.389 121.223 0.471 0.000 2.278 189 L HA 0.216 4.563 4.340 0.012 0.000 0.287 189 L C -0.789 176.300 176.870 0.364 0.000 1.072 189 L CA -0.223 54.867 54.840 0.416 0.000 0.819 189 L CB 0.201 42.575 42.059 0.525 0.000 1.176 189 L HN 0.354 nan 8.230 nan 0.000 0.435 190 N N 5.173 123.971 118.700 0.163 0.000 2.529 190 N HA 0.641 5.388 4.740 0.012 0.000 0.278 190 N C -0.940 174.652 175.510 0.137 0.000 1.146 190 N CA 0.124 53.169 53.050 -0.007 0.000 0.980 190 N CB 0.806 39.268 38.487 -0.041 0.000 1.124 190 N HN 0.499 nan 8.380 nan 0.000 0.458 191 F N -1.829 118.167 119.950 0.077 0.000 2.773 191 F HA 0.591 5.124 4.527 0.009 0.000 0.314 191 F C -1.021 174.821 175.800 0.070 0.000 1.160 191 F CA -1.229 56.797 58.000 0.043 0.000 0.920 191 F CB 1.135 40.122 39.000 -0.022 0.000 1.323 191 F HN 0.072 nan 8.300 nan 0.000 0.457 192 K N 1.105 121.726 120.400 0.367 0.000 2.281 192 K HA 0.813 5.140 4.320 0.012 0.000 0.242 192 K C -0.636 176.124 176.600 0.267 0.000 0.971 192 K CA -1.095 55.339 56.287 0.246 0.000 0.834 192 K CB 2.190 34.766 32.500 0.128 0.000 1.181 192 K HN 0.962 nan 8.250 nan 0.000 0.435 193 A N 0.665 123.599 122.820 0.191 0.000 2.565 193 A HA 0.358 4.685 4.320 0.012 0.000 0.237 193 A C 1.195 178.799 177.584 0.034 0.000 1.053 193 A CA 1.316 53.408 52.037 0.093 0.000 0.755 193 A CB -0.886 18.120 19.000 0.010 0.000 0.980 193 A HN 0.954 nan 8.150 nan 0.000 0.506 194 G N 1.833 110.624 108.800 -0.015 0.000 2.234 194 G HA2 -0.194 3.773 3.960 0.012 0.000 0.235 194 G HA3 -0.194 3.773 3.960 0.012 0.000 0.235 194 G C 0.053 174.932 174.900 -0.035 0.000 0.997 194 G CA 0.314 45.396 45.100 -0.030 0.000 0.623 194 G HN 0.840 nan 8.290 nan 0.000 0.514 195 D N 0.393 120.777 120.400 -0.027 0.000 2.399 195 D HA 0.456 5.103 4.640 0.012 0.000 0.241 195 D C 0.441 176.665 176.300 -0.126 0.000 1.133 195 D CA 0.226 54.194 54.000 -0.053 0.000 0.890 195 D CB 1.683 42.466 40.800 -0.028 0.000 1.201 195 D HN 0.201 nan 8.370 nan 0.000 0.432 196 V N 3.554 123.410 119.914 -0.097 0.000 2.357 196 V HA 0.323 4.450 4.120 0.012 0.000 0.284 196 V C 0.391 176.428 176.094 -0.095 0.000 1.018 196 V CA -0.669 61.573 62.300 -0.097 0.000 0.841 196 V CB 1.072 32.869 31.823 -0.043 0.000 0.991 196 V HN 0.316 nan 8.190 nan 0.000 0.437 197 I N 5.011 125.487 120.570 -0.156 0.000 2.353 197 I HA 0.334 4.511 4.170 0.012 0.000 0.293 197 I C -0.370 175.782 176.117 0.058 0.000 0.992 197 I CA -0.414 60.815 61.300 -0.118 0.000 1.268 197 I CB 1.173 38.953 38.000 -0.366 0.000 1.387 197 I HN 0.543 nan 8.210 nan 0.000 0.478 198 F N 7.859 127.794 119.950 -0.025 0.000 2.405 198 F HA 0.360 4.891 4.527 0.006 0.000 0.358 198 F C -0.360 175.475 175.800 0.058 0.000 1.151 198 F CA -0.767 57.241 58.000 0.014 0.000 1.161 198 F CB 0.181 39.190 39.000 0.015 0.000 1.245 198 F HN 0.179 nan 8.300 nan 0.000 0.545 199 L N 6.326 127.362 121.223 -0.312 0.000 2.485 199 L HA -0.013 4.334 4.340 0.012 0.000 0.275 199 L C 0.887 177.423 176.870 -0.556 0.000 1.207 199 L CA 0.440 55.108 54.840 -0.288 0.000 0.855 199 L CB 0.715 42.687 42.059 -0.146 0.000 1.114 199 L HN 0.682 nan 8.230 nan 0.000 0.485 200 L N 0.728 121.776 121.223 -0.292 0.000 2.547 200 L HA 0.272 4.619 4.340 0.012 0.000 0.218 200 L C 0.437 177.220 176.870 -0.145 0.000 1.048 200 L CA 0.716 55.409 54.840 -0.245 0.000 0.859 200 L CB 0.395 42.385 42.059 -0.114 0.000 1.128 200 L HN 0.895 nan 8.230 nan 0.000 0.483 201 S N -0.954 114.679 115.700 -0.113 0.000 2.718 201 S HA 0.291 4.768 4.470 0.012 0.000 0.271 201 S C -0.909 173.639 174.600 -0.087 0.000 0.999 201 S CA -0.953 57.197 58.200 -0.084 0.000 0.899 201 S CB 1.650 64.814 63.200 -0.059 0.000 1.148 201 S HN 0.099 nan 8.310 nan 0.000 0.463 202 R N 0.846 121.305 120.500 -0.069 0.000 2.297 202 R HA 0.524 4.871 4.340 0.012 0.000 0.308 202 R C 1.072 177.345 176.300 -0.045 0.000 1.029 202 R CA -0.125 55.935 56.100 -0.067 0.000 0.929 202 R CB 0.696 30.967 30.300 -0.048 0.000 1.046 202 R HN 0.746 nan 8.270 nan 0.000 0.461 203 I N -0.822 119.727 120.570 -0.035 0.000 3.462 203 I HA 0.168 4.345 4.170 0.012 0.000 0.290 203 I C -0.090 176.018 176.117 -0.016 0.000 1.236 203 I CA -0.008 61.276 61.300 -0.026 0.000 1.418 203 I CB 0.048 38.030 38.000 -0.030 0.000 1.102 203 I HN 0.557 nan 8.210 nan 0.000 0.441 204 N N -0.933 117.776 118.700 0.015 0.000 3.355 204 N HA 0.284 5.031 4.740 0.012 0.000 0.238 204 N C 0.383 175.923 175.510 0.051 0.000 1.466 204 N CA -0.084 52.982 53.050 0.027 0.000 0.882 204 N CB 0.914 39.413 38.487 0.021 0.000 1.406 204 N HN -0.169 nan 8.380 nan 0.000 0.500 205 K N -0.587 119.841 120.400 0.047 0.000 2.113 205 K HA -0.151 4.176 4.320 0.012 0.000 0.208 205 K C 0.818 177.445 176.600 0.044 0.000 1.047 205 K CA 2.365 58.674 56.287 0.037 0.000 0.928 205 K CB -1.182 31.338 32.500 0.033 0.000 0.716 205 K HN 0.704 nan 8.250 nan 0.000 0.446 206 D N -2.814 117.656 120.400 0.117 0.000 2.369 206 D HA 0.119 4.766 4.640 0.012 0.000 0.211 206 D C -0.639 175.597 176.300 -0.107 0.000 1.077 206 D CA 0.008 54.042 54.000 0.057 0.000 0.842 206 D CB 0.182 41.064 40.800 0.137 0.000 0.947 206 D HN 0.577 nan 8.370 nan 0.000 0.509 207 W N 0.784 121.989 121.300 -0.159 0.000 2.936 207 W HA 0.514 5.181 4.660 0.011 0.000 0.338 207 W C -0.416 175.892 176.519 -0.352 0.000 1.121 207 W CA -0.588 56.597 57.345 -0.268 0.000 1.209 207 W CB 1.157 30.488 29.460 -0.215 0.000 1.420 207 W HN -0.367 nan 8.180 nan 0.000 0.516 208 L N 1.856 122.814 121.223 -0.441 0.000 2.301 208 L HA 0.576 4.923 4.340 0.012 0.000 0.264 208 L C -0.021 176.537 176.870 -0.521 0.000 1.016 208 L CA -1.360 53.145 54.840 -0.558 0.000 0.821 208 L CB 1.816 43.389 42.059 -0.810 0.000 1.346 208 L HN 0.219 nan 8.230 nan 0.000 0.429 209 E N 0.813 120.879 120.200 -0.224 0.000 2.166 209 E HA 0.672 5.029 4.350 0.012 0.000 0.275 209 E C -0.545 176.112 176.600 0.094 0.000 0.941 209 E CA -0.236 56.153 56.400 -0.019 0.000 0.784 209 E CB 2.380 32.073 29.700 -0.012 0.000 1.115 209 E HN 0.790 nan 8.360 nan 0.000 0.399 210 G N 0.913 109.890 108.800 0.296 0.000 2.649 210 G HA2 0.496 4.463 3.960 0.012 0.000 0.290 210 G HA3 0.496 4.463 3.960 0.012 0.000 0.290 210 G C -1.164 173.878 174.900 0.236 0.000 1.426 210 G CA -0.395 44.876 45.100 0.285 0.000 0.794 210 G HN 0.297 nan 8.290 nan 0.000 0.483 211 T N -0.404 114.272 114.554 0.204 0.000 2.861 211 T HA 0.754 5.111 4.350 0.012 0.000 0.287 211 T C -1.180 173.623 174.700 0.171 0.000 1.003 211 T CA -0.487 61.745 62.100 0.221 0.000 0.977 211 T CB 1.658 70.717 68.868 0.319 0.000 0.996 211 T HN 1.193 nan 8.240 nan 0.000 0.448 212 V N 3.431 123.420 119.914 0.124 0.000 3.236 212 V HA 0.493 4.620 4.120 0.012 0.000 0.287 212 V C -0.826 175.318 176.094 0.084 0.000 1.491 212 V CA -0.996 61.351 62.300 0.079 0.000 1.037 212 V CB 1.904 33.740 31.823 0.022 0.000 1.160 212 V HN 0.953 nan 8.190 nan 0.000 0.453 213 R N 2.988 123.526 120.500 0.063 0.000 3.610 213 R HA -0.212 4.135 4.340 0.012 0.000 0.274 213 R C 1.104 177.437 176.300 0.056 0.000 1.123 213 R CA 1.363 57.498 56.100 0.059 0.000 0.747 213 R CB -1.733 28.611 30.300 0.073 0.000 1.149 213 R HN 2.241 nan 8.270 nan 0.000 0.471 214 G N -2.279 106.554 108.800 0.055 0.000 2.162 214 G HA2 -0.266 3.701 3.960 0.012 0.000 0.260 214 G HA3 -0.266 3.701 3.960 0.012 0.000 0.260 214 G C 0.113 175.052 174.900 0.065 0.000 0.976 214 G CA 0.363 45.494 45.100 0.051 0.000 0.655 214 G HN 0.921 nan 8.290 nan 0.000 0.533 215 A N -1.314 121.557 122.820 0.085 0.000 2.435 215 A HA 0.973 5.300 4.320 0.012 0.000 0.296 215 A C -0.047 177.614 177.584 0.128 0.000 1.147 215 A CA 0.413 52.508 52.037 0.098 0.000 0.775 215 A CB 1.628 20.685 19.000 0.096 0.000 1.340 215 A HN 0.774 nan 8.150 nan 0.000 0.427 216 T N -0.566 114.067 114.554 0.132 0.000 2.907 216 T HA 0.851 5.208 4.350 0.012 0.000 0.292 216 T C 0.024 174.828 174.700 0.173 0.000 1.043 216 T CA 0.122 62.317 62.100 0.157 0.000 1.003 216 T CB 1.926 70.873 68.868 0.131 0.000 1.084 216 T HN 1.953 nan 8.240 nan 0.000 0.483 217 G N 0.748 109.681 108.800 0.221 0.000 2.315 217 G HA2 0.463 4.430 3.960 0.012 0.000 0.294 217 G HA3 0.463 4.430 3.960 0.012 0.000 0.294 217 G C -1.597 173.500 174.900 0.330 0.000 1.300 217 G CA -0.713 44.532 45.100 0.242 0.000 0.843 217 G HN 0.990 nan 8.290 nan 0.000 0.527 218 I N -1.338 119.426 120.570 0.324 0.000 2.664 218 I HA 0.974 5.151 4.170 0.012 0.000 0.308 218 I C -0.518 175.946 176.117 0.579 0.000 0.984 218 I CA -1.105 60.397 61.300 0.337 0.000 1.213 218 I CB 1.760 39.900 38.000 0.234 0.000 1.379 218 I HN 0.834 nan 8.210 nan 0.000 0.501 219 F N 1.643 121.771 119.950 0.297 0.000 2.719 219 F HA 0.741 5.273 4.527 0.009 0.000 0.309 219 F C -3.220 172.082 175.800 -0.830 0.000 1.138 219 F CA -2.659 55.159 58.000 -0.304 0.000 0.943 219 F CB 0.522 39.458 39.000 -0.105 0.000 1.304 219 F HN 0.184 nan 8.300 nan 0.000 0.445 220 P HA 0.144 nan 4.420 nan 0.000 0.271 220 P C 0.620 177.622 177.300 -0.497 0.000 1.220 220 P CA -0.211 62.004 63.100 -1.476 0.000 0.768 220 P CB 1.083 31.867 31.700 -1.527 0.000 0.848 221 L N 4.197 125.174 121.223 -0.411 0.000 2.191 221 L HA -0.157 4.190 4.340 0.012 0.000 0.212 221 L C 1.795 178.696 176.870 0.052 0.000 1.103 221 L CA 2.169 56.937 54.840 -0.120 0.000 0.769 221 L CB -1.161 40.819 42.059 -0.131 0.000 0.908 221 L HN 0.347 nan 8.230 nan 0.000 0.438 222 S N -1.962 113.784 115.700 0.076 0.000 2.561 222 S HA -0.030 4.446 4.470 0.012 0.000 0.225 222 S C 1.365 176.148 174.600 0.306 0.000 0.977 222 S CA 0.278 58.577 58.200 0.164 0.000 0.926 222 S CB -0.788 62.477 63.200 0.108 0.000 0.769 222 S HN 0.375 nan 8.310 nan 0.000 0.533 223 F N 2.132 122.136 119.950 0.090 0.000 2.727 223 F HA 0.411 4.946 4.527 0.014 0.000 0.302 223 F C 0.842 176.802 175.800 0.268 0.000 1.097 223 F CA -0.776 57.396 58.000 0.286 0.000 1.330 223 F CB 0.366 39.524 39.000 0.264 0.000 1.084 223 F HN 0.228 nan 8.300 nan 0.000 0.578 224 V N -2.233 117.858 119.914 0.296 0.000 3.130 224 V HA 0.696 4.823 4.120 0.012 0.000 0.310 224 V C -0.982 175.150 176.094 0.065 0.000 1.158 224 V CA -1.337 61.028 62.300 0.109 0.000 1.029 224 V CB 2.293 34.131 31.823 0.026 0.000 1.057 224 V HN -0.147 nan 8.190 nan 0.000 0.436 225 K N 2.294 122.696 120.400 0.004 0.000 2.339 225 K HA 0.616 4.943 4.320 0.012 0.000 0.264 225 K C -0.851 175.746 176.600 -0.006 0.000 0.986 225 K CA -0.690 55.596 56.287 -0.002 0.000 0.866 225 K CB 0.794 33.278 32.500 -0.027 0.000 1.103 225 K HN 0.800 nan 8.250 nan 0.000 0.441 226 I N 5.925 126.499 120.570 0.007 0.000 2.533 226 I HA 0.042 4.219 4.170 0.012 0.000 0.284 226 I C 0.101 176.217 176.117 -0.002 0.000 1.109 226 I CA -0.213 61.091 61.300 0.006 0.000 1.412 226 I CB 0.469 38.474 38.000 0.009 0.000 1.396 226 I HN 0.440 nan 8.210 nan 0.000 0.543 227 L N 8.980 130.201 121.223 -0.003 0.000 2.401 227 L HA 0.229 4.575 4.340 0.012 0.000 0.283 227 L C 0.295 177.166 176.870 0.003 0.000 1.151 227 L CA -0.007 54.831 54.840 -0.003 0.000 0.942 227 L CB -0.700 41.357 42.059 -0.003 0.000 1.283 227 L HN 0.667 nan 8.230 nan 0.000 0.442 228 K N 0.000 120.401 120.400 0.001 0.000 0.000 228 K HA 0.000 4.327 4.320 0.012 0.000 0.000 228 K CA 0.000 56.289 56.287 0.003 0.000 0.000 228 K CB 0.000 32.501 32.500 0.002 0.000 0.000 228 K HN 0.000 nan 8.250 nan 0.000 0.000