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 1dh3_1_A DATA FIRST_RESID 285 DATA SEQUENCE KREVRLMKNR EAARESRRKK KEYVKSLENR VAVLENQNKT LIEELKALKD DATA SEQUENCE LYSHK 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 285 K HA 0.000 nan 4.320 nan 0.000 0.191 285 K C 0.000 176.599 176.600 -0.001 0.000 0.988 285 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 285 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 286 R N 1.197 121.696 120.500 -0.001 0.000 2.227 286 R HA -0.299 4.040 4.340 -0.000 0.000 0.259 286 R C 1.612 177.911 176.300 -0.001 0.000 1.139 286 R CA 2.792 58.891 56.100 -0.001 0.000 0.969 286 R CB -0.172 30.128 30.300 -0.001 0.000 0.903 286 R HN 0.735 nan 8.270 nan 0.000 0.452 287 E N -0.127 120.073 120.200 -0.001 0.000 1.996 287 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 287 E C 1.905 178.504 176.600 -0.001 0.000 1.002 287 E CA 1.517 57.916 56.400 -0.001 0.000 0.840 287 E CB -0.633 29.067 29.700 -0.001 0.000 0.786 287 E HN 0.214 nan 8.360 nan 0.000 0.469 288 V N 2.091 122.005 119.914 -0.001 0.000 2.295 288 V HA -0.405 3.715 4.120 -0.000 0.000 0.262 288 V C 2.839 178.932 176.094 -0.001 0.000 1.098 288 V CA 3.098 65.398 62.300 -0.001 0.000 1.095 288 V CB -0.533 31.290 31.823 -0.001 0.000 0.704 288 V HN 0.359 nan 8.190 nan 0.000 0.454 289 R N -0.445 120.054 120.500 -0.001 0.000 2.070 289 R HA -0.123 4.216 4.340 -0.000 0.000 0.232 289 R C 1.941 178.240 176.300 -0.002 0.000 1.138 289 R CA 2.373 58.472 56.100 -0.002 0.000 0.936 289 R CB -1.293 29.006 30.300 -0.002 0.000 0.839 289 R HN 0.368 nan 8.270 nan 0.000 0.429 290 L N 0.681 121.903 121.223 -0.001 0.000 2.011 290 L HA -0.273 4.067 4.340 -0.000 0.000 0.225 290 L C 2.558 179.428 176.870 -0.001 0.000 1.084 290 L CA 2.495 57.334 54.840 -0.001 0.000 0.791 290 L CB -0.985 41.073 42.059 -0.001 0.000 0.898 290 L HN 0.455 nan 8.230 nan 0.000 0.440 291 M N -1.087 118.512 119.600 -0.001 0.000 2.082 291 M HA -0.283 4.197 4.480 -0.000 0.000 0.258 291 M C 2.353 178.653 176.300 -0.001 0.000 1.069 291 M CA 1.871 57.170 55.300 -0.001 0.000 1.102 291 M CB -0.514 32.085 32.600 -0.001 0.000 1.336 291 M HN 0.271 nan 8.290 nan 0.000 0.404 292 K N -0.256 120.143 120.400 -0.001 0.000 2.026 292 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 292 K C 1.724 178.323 176.600 -0.002 0.000 1.048 292 K CA 1.833 58.119 56.287 -0.002 0.000 0.929 292 K CB -0.265 32.233 32.500 -0.002 0.000 0.713 292 K HN 0.350 nan 8.250 nan 0.000 0.439 293 N N 1.587 120.285 118.700 -0.002 0.000 2.061 293 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 293 N C 1.749 177.258 175.510 -0.002 0.000 1.030 293 N CA 2.054 55.103 53.050 -0.003 0.000 0.856 293 N CB -0.217 38.268 38.487 -0.002 0.000 1.023 293 N HN 0.210 nan 8.380 nan 0.000 0.424 294 R N -0.015 120.485 120.500 -0.002 0.000 2.105 294 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 294 R C 1.745 178.044 176.300 -0.001 0.000 1.135 294 R CA 1.765 57.865 56.100 -0.001 0.000 0.967 294 R CB -0.486 29.814 30.300 -0.001 0.000 0.861 294 R HN 0.197 nan 8.270 nan 0.000 0.442 295 E N -0.084 120.116 120.200 -0.001 0.000 2.482 295 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 295 E C 1.490 178.089 176.600 -0.002 0.000 1.047 295 E CA 0.864 57.263 56.400 -0.001 0.000 0.869 295 E CB 0.248 29.948 29.700 -0.001 0.000 0.836 295 E HN 0.551 nan 8.360 nan 0.000 0.520 296 A N 0.314 123.133 122.820 -0.002 0.000 1.878 296 A HA 0.152 4.472 4.320 -0.000 0.000 0.213 296 A C 2.326 179.908 177.584 -0.004 0.000 1.192 296 A CA 1.047 53.081 52.037 -0.004 0.000 0.619 296 A CB -0.664 18.333 19.000 -0.005 0.000 0.837 296 A HN 0.308 nan 8.150 nan 0.000 0.446 297 A N -0.196 122.622 122.820 -0.003 0.000 2.024 297 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 297 A C 2.201 179.785 177.584 -0.001 0.000 1.164 297 A CA 1.762 53.798 52.037 -0.003 0.000 0.643 297 A CB -0.478 18.521 19.000 -0.002 0.000 0.806 297 A HN 0.553 nan 8.150 nan 0.000 0.451 298 R N -0.796 119.704 120.500 -0.000 0.000 2.060 298 R HA -0.129 4.211 4.340 -0.000 0.000 0.225 298 R C 2.102 178.404 176.300 0.002 0.000 1.155 298 R CA 1.422 57.523 56.100 0.002 0.000 0.930 298 R CB -0.369 29.932 30.300 0.002 0.000 0.829 298 R HN 0.337 nan 8.270 nan 0.000 0.433 299 E N 0.557 120.757 120.200 0.001 0.000 2.136 299 E HA -0.238 4.111 4.350 -0.000 0.000 0.202 299 E C 1.841 178.441 176.600 -0.000 0.000 1.019 299 E CA 1.911 58.312 56.400 0.001 0.000 0.819 299 E CB -0.425 29.274 29.700 -0.001 0.000 0.739 299 E HN 0.346 nan 8.360 nan 0.000 0.458 300 S N -0.447 115.251 115.700 -0.003 0.000 2.355 300 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 300 S C 2.065 176.664 174.600 -0.001 0.000 1.031 300 S CA 1.400 59.595 58.200 -0.007 0.000 0.993 300 S CB -0.167 63.027 63.200 -0.011 0.000 0.859 300 S HN 0.147 nan 8.310 nan 0.000 0.453 301 R N 1.012 121.514 120.500 0.003 0.000 2.154 301 R HA -0.052 4.288 4.340 -0.000 0.000 0.248 301 R C 2.563 178.872 176.300 0.016 0.000 1.155 301 R CA 1.858 57.963 56.100 0.009 0.000 0.979 301 R CB -0.397 29.908 30.300 0.008 0.000 0.869 301 R HN 0.602 nan 8.270 nan 0.000 0.452 302 R N 0.374 120.882 120.500 0.013 0.000 2.090 302 R HA -0.059 4.280 4.340 -0.000 0.000 0.228 302 R C 1.492 177.808 176.300 0.026 0.000 1.110 302 R CA 1.368 57.479 56.100 0.018 0.000 0.973 302 R CB 0.045 30.353 30.300 0.013 0.000 0.869 302 R HN 0.076 nan 8.270 nan 0.000 0.440 303 K N 0.720 121.130 120.400 0.018 0.000 2.097 303 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 303 K C 1.977 178.605 176.600 0.047 0.000 1.049 303 K CA 0.958 57.257 56.287 0.020 0.000 0.933 303 K CB -0.164 32.329 32.500 -0.011 0.000 0.717 303 K HN 0.166 nan 8.250 nan 0.000 0.442 304 K N 1.826 122.250 120.400 0.040 0.000 1.991 304 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 304 K C 2.184 178.865 176.600 0.136 0.000 1.049 304 K CA 1.485 57.822 56.287 0.083 0.000 0.932 304 K CB -0.214 32.321 32.500 0.058 0.000 0.717 304 K HN 0.053 nan 8.250 nan 0.000 0.441 305 K N 1.157 121.605 120.400 0.081 0.000 2.030 305 K HA -0.274 4.045 4.320 -0.000 0.000 0.222 305 K C 2.008 178.652 176.600 0.073 0.000 1.056 305 K CA 2.473 58.799 56.287 0.064 0.000 0.957 305 K CB -0.176 32.347 32.500 0.038 0.000 0.727 305 K HN 0.157 nan 8.250 nan 0.000 0.452 306 E N -0.986 119.260 120.200 0.076 0.000 2.070 306 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 306 E C 1.932 178.598 176.600 0.110 0.000 1.004 306 E CA 1.712 58.156 56.400 0.074 0.000 0.805 306 E CB -0.291 29.449 29.700 0.066 0.000 0.744 306 E HN 0.402 nan 8.360 nan 0.000 0.451 307 Y N 0.822 121.122 120.300 -0.000 0.000 2.102 307 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 307 Y C 2.239 178.139 175.900 -0.000 0.000 1.178 307 Y CA 1.752 59.852 58.100 -0.000 0.000 1.146 307 Y CB -0.717 37.743 38.460 -0.000 0.000 0.968 307 Y HN 0.064 nan 8.280 nan 0.000 0.504 308 V N -0.852 119.060 119.914 -0.004 0.000 2.515 308 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 308 V C 2.228 178.244 176.094 -0.129 0.000 1.058 308 V CA 2.159 64.368 62.300 -0.152 0.000 1.064 308 V CB -0.701 31.092 31.823 -0.051 0.000 0.675 308 V HN 0.345 nan 8.190 nan 0.000 0.461 309 K N 1.268 121.637 120.400 -0.051 0.000 1.978 309 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 309 K C 2.617 179.174 176.600 -0.073 0.000 1.049 309 K CA 2.313 58.573 56.287 -0.045 0.000 0.939 309 K CB -0.683 31.809 32.500 -0.014 0.000 0.721 309 K HN 0.664 nan 8.250 nan 0.000 0.441 310 S N 0.969 116.630 115.700 -0.065 0.000 2.393 310 S HA -0.267 4.203 4.470 -0.000 0.000 0.234 310 S C 1.920 176.450 174.600 -0.116 0.000 1.064 310 S CA 1.877 60.036 58.200 -0.068 0.000 1.088 310 S CB -0.643 62.534 63.200 -0.037 0.000 0.939 310 S HN 0.286 nan 8.310 nan 0.000 0.448 311 L N 1.055 122.145 121.223 -0.222 0.000 1.976 311 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 311 L C 3.016 179.806 176.870 -0.132 0.000 1.071 311 L CA 2.145 56.852 54.840 -0.221 0.000 0.746 311 L CB -0.821 41.042 42.059 -0.326 0.000 0.890 311 L HN 0.406 nan 8.230 nan 0.000 0.432 312 E N 0.003 120.131 120.200 -0.119 0.000 2.169 312 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 312 E C 1.820 178.386 176.600 -0.056 0.000 1.016 312 E CA 1.922 58.277 56.400 -0.075 0.000 0.817 312 E CB -0.254 29.409 29.700 -0.062 0.000 0.736 312 E HN 0.462 nan 8.360 nan 0.000 0.462 313 N N 0.418 119.086 118.700 -0.055 0.000 2.048 313 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 313 N C 1.770 177.259 175.510 -0.034 0.000 1.061 313 N CA 1.520 54.548 53.050 -0.037 0.000 0.849 313 N CB 0.052 38.522 38.487 -0.029 0.000 1.044 313 N HN 0.034 nan 8.380 nan 0.000 0.429 314 R N 0.275 120.753 120.500 -0.036 0.000 2.204 314 R HA -0.136 4.204 4.340 -0.000 0.000 0.253 314 R C 2.036 178.319 176.300 -0.029 0.000 1.172 314 R CA 1.067 57.150 56.100 -0.028 0.000 0.994 314 R CB -1.138 29.145 30.300 -0.027 0.000 0.874 314 R HN 0.190 nan 8.270 nan 0.000 0.462 315 V N 1.279 121.170 119.914 -0.038 0.000 2.490 315 V HA -0.200 3.919 4.120 -0.000 0.000 0.250 315 V C 2.219 178.297 176.094 -0.025 0.000 1.061 315 V CA 2.096 64.376 62.300 -0.034 0.000 1.064 315 V CB -0.197 31.602 31.823 -0.040 0.000 0.670 315 V HN 0.558 nan 8.190 nan 0.000 0.461 316 A N -1.740 121.066 122.820 -0.024 0.000 2.169 316 A HA 0.069 4.389 4.320 -0.000 0.000 0.210 316 A C 2.156 179.732 177.584 -0.015 0.000 1.168 316 A CA 1.022 53.048 52.037 -0.018 0.000 0.813 316 A CB -0.039 18.950 19.000 -0.018 0.000 0.861 316 A HN 0.314 nan 8.150 nan 0.000 0.481 317 V N 0.013 119.917 119.914 -0.016 0.000 2.427 317 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 317 V C 2.327 178.415 176.094 -0.010 0.000 1.051 317 V CA 2.008 64.300 62.300 -0.012 0.000 1.048 317 V CB -0.383 31.433 31.823 -0.011 0.000 0.666 317 V HN 0.605 nan 8.190 nan 0.000 0.456 318 L N -0.485 120.730 121.223 -0.012 0.000 2.027 318 L HA -0.172 4.167 4.340 -0.000 0.000 0.206 318 L C 2.524 179.388 176.870 -0.010 0.000 1.074 318 L CA 2.021 56.854 54.840 -0.011 0.000 0.745 318 L CB -0.618 41.434 42.059 -0.012 0.000 0.898 318 L HN 0.329 nan 8.230 nan 0.000 0.433 319 E N -0.084 120.110 120.200 -0.011 0.000 2.187 319 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 319 E C 1.767 178.362 176.600 -0.008 0.000 1.004 319 E CA 1.552 57.946 56.400 -0.010 0.000 0.813 319 E CB 0.027 29.720 29.700 -0.012 0.000 0.736 319 E HN 0.396 nan 8.360 nan 0.000 0.468 320 N N -0.060 118.635 118.700 -0.008 0.000 2.124 320 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 320 N C 1.659 177.166 175.510 -0.005 0.000 1.045 320 N CA 0.868 53.914 53.050 -0.006 0.000 0.846 320 N CB 0.014 38.497 38.487 -0.006 0.000 1.020 320 N HN 0.054 nan 8.380 nan 0.000 0.432 321 Q N 0.136 119.933 119.800 -0.005 0.000 2.217 321 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 321 Q C 1.296 177.294 176.000 -0.004 0.000 0.988 321 Q CA 1.241 57.042 55.803 -0.004 0.000 0.878 321 Q CB -0.224 28.512 28.738 -0.004 0.000 0.909 321 Q HN 0.379 nan 8.270 nan 0.000 0.424 322 N N 0.470 119.167 118.700 -0.005 0.000 2.069 322 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 322 N C 1.502 177.009 175.510 -0.005 0.000 1.031 322 N CA 1.185 54.232 53.050 -0.005 0.000 0.852 322 N CB -0.058 38.425 38.487 -0.006 0.000 1.018 322 N HN 0.130 nan 8.380 nan 0.000 0.423 323 K N -0.230 120.167 120.400 -0.005 0.000 1.973 323 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 323 K C 2.122 178.720 176.600 -0.003 0.000 1.047 323 K CA 1.731 58.016 56.287 -0.004 0.000 0.937 323 K CB -0.735 31.763 32.500 -0.004 0.000 0.721 323 K HN 0.306 nan 8.250 nan 0.000 0.440 324 T N 1.485 116.037 114.554 -0.003 0.000 2.653 324 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 324 T C 1.893 176.592 174.700 -0.001 0.000 1.037 324 T CA 1.817 63.916 62.100 -0.002 0.000 1.159 324 T CB -0.363 68.504 68.868 -0.001 0.000 0.859 324 T HN 0.180 nan 8.240 nan 0.000 0.449 325 L N -0.440 120.781 121.223 -0.002 0.000 2.027 325 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 325 L C 2.851 179.719 176.870 -0.003 0.000 1.074 325 L CA 1.493 56.332 54.840 -0.002 0.000 0.745 325 L CB -0.653 41.404 42.059 -0.004 0.000 0.898 325 L HN 0.304 nan 8.230 nan 0.000 0.433 326 I N 0.163 120.731 120.570 -0.004 0.000 2.151 326 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 326 I C 2.637 178.753 176.117 -0.002 0.000 1.080 326 I CA 1.524 62.821 61.300 -0.004 0.000 1.339 326 I CB -0.036 37.961 38.000 -0.005 0.000 1.039 326 I HN 0.299 nan 8.210 nan 0.000 0.409 327 E N 0.311 120.510 120.200 -0.001 0.000 2.012 327 E HA -0.284 4.065 4.350 -0.000 0.000 0.197 327 E C 2.110 178.712 176.600 0.003 0.000 1.007 327 E CA 1.522 57.922 56.400 0.001 0.000 0.816 327 E CB -0.101 29.599 29.700 0.001 0.000 0.762 327 E HN 0.393 nan 8.360 nan 0.000 0.451 328 E N -0.004 120.198 120.200 0.003 0.000 2.253 328 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 328 E C 1.985 178.588 176.600 0.005 0.000 1.014 328 E CA 0.783 57.186 56.400 0.005 0.000 0.823 328 E CB -0.037 29.665 29.700 0.003 0.000 0.736 328 E HN 0.159 nan 8.360 nan 0.000 0.478 329 L N 1.413 122.637 121.223 0.001 0.000 2.022 329 L HA -0.132 4.207 4.340 -0.000 0.000 0.204 329 L C 2.378 179.250 176.870 0.002 0.000 1.076 329 L CA 1.623 56.462 54.840 -0.002 0.000 0.749 329 L CB -0.848 41.206 42.059 -0.009 0.000 0.903 329 L HN -0.037 nan 8.230 nan 0.000 0.439 330 K N 0.031 120.432 120.400 0.002 0.000 2.206 330 K HA -0.313 4.006 4.320 -0.000 0.000 0.211 330 K C 1.520 178.127 176.600 0.013 0.000 1.047 330 K CA 1.945 58.235 56.287 0.005 0.000 0.933 330 K CB -0.344 32.158 32.500 0.004 0.000 0.721 330 K HN 0.355 nan 8.250 nan 0.000 0.471 331 A N 1.677 124.506 122.820 0.015 0.000 1.994 331 A HA -0.121 4.199 4.320 -0.000 0.000 0.202 331 A C 1.985 179.590 177.584 0.035 0.000 1.286 331 A CA 1.414 53.464 52.037 0.022 0.000 0.653 331 A CB -0.908 18.104 19.000 0.020 0.000 0.926 331 A HN 0.287 nan 8.150 nan 0.000 0.494 332 L N 0.339 121.585 121.223 0.039 0.000 2.326 332 L HA -0.262 4.077 4.340 -0.000 0.000 0.218 332 L C 2.264 179.191 176.870 0.095 0.000 1.098 332 L CA 2.569 57.447 54.840 0.063 0.000 0.778 332 L CB -1.549 40.542 42.059 0.052 0.000 0.893 332 L HN 0.772 nan 8.230 nan 0.000 0.440 333 K N -0.450 119.986 120.400 0.059 0.000 2.116 333 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 333 K C 0.730 177.413 176.600 0.137 0.000 1.052 333 K CA 0.972 57.297 56.287 0.064 0.000 0.952 333 K CB 0.121 32.620 32.500 -0.002 0.000 0.729 333 K HN 0.186 nan 8.250 nan 0.000 0.446 334 D N 0.867 121.321 120.400 0.089 0.000 2.505 334 D HA 0.158 4.798 4.640 -0.000 0.000 0.242 334 D C -0.507 175.837 176.300 0.073 0.000 1.136 334 D CA 0.018 54.067 54.000 0.082 0.000 0.954 334 D CB 0.922 41.751 40.800 0.048 0.000 1.002 334 D HN 0.243 nan 8.370 nan 0.000 0.512 335 L N 3.456 124.742 121.223 0.105 0.000 1.840 335 L HA 0.057 4.397 4.340 -0.000 0.000 0.511 335 L C -1.991 174.951 176.870 0.121 0.000 0.785 335 L CA -0.148 54.738 54.840 0.078 0.000 1.822 335 L CB -1.333 40.763 42.059 0.061 0.000 1.387 335 L HN 0.140 nan 8.230 nan 0.000 0.363 336 Y N 0.212 120.541 120.300 0.048 0.000 2.387 336 Y HA 0.601 5.151 4.550 -0.000 0.000 0.330 336 Y C 1.675 177.632 175.900 0.095 0.000 1.133 336 Y CA 0.818 58.950 58.100 0.053 0.000 1.152 336 Y CB 1.792 40.273 38.460 0.034 0.000 1.215 336 Y HN 0.210 nan 8.280 nan 0.000 0.466 337 S N 1.589 116.695 115.700 -0.991 0.000 2.298 337 S HA -0.320 4.150 4.470 -0.000 0.000 0.240 337 S C 0.426 174.892 174.600 -0.224 0.000 1.197 337 S CA 2.396 60.159 58.200 -0.728 0.000 1.575 337 S CB -1.243 61.634 63.200 -0.539 0.000 2.016 337 S HN 1.302 nan 8.310 nan 0.000 0.604 338 H N -2.207 116.747 119.070 -0.195 0.000 1.796 338 H HA 0.163 4.719 4.556 -0.000 0.000 0.115 338 H C -0.292 175.004 175.328 -0.053 0.000 0.765 338 H CA 1.262 57.251 56.048 -0.099 0.000 0.411 338 H CB -1.171 28.542 29.762 -0.082 0.000 0.313 338 H HN 0.774 nan 8.280 nan 0.000 0.206 339 K N 0.000 120.391 120.400 -0.016 0.000 2.780 339 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 339 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 339 K CB 0.000 32.299 32.500 -0.335 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543