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 2cmp_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLSPKQERFI EEYFINDMNA TKAAIAAGYS KNSASAIGAE NLQKPAIRAR DATA SEQUENCE IDARLK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.662 176.600 0.103 0.000 0.988 5 K CA 0.000 56.346 56.287 0.099 0.000 0.838 5 K CB 0.000 32.605 32.500 0.175 0.000 1.064 6 L N 1.287 122.544 121.223 0.058 0.000 5.153 6 L HA -0.397 3.943 4.340 -0.001 0.000 0.053 6 L C 0.123 177.007 176.870 0.023 0.000 2.685 6 L CA 1.938 56.788 54.840 0.017 0.000 1.719 6 L CB -1.414 40.626 42.059 -0.030 0.000 2.722 6 L HN 0.974 nan 8.230 nan 0.000 0.868 7 S N -3.236 112.483 115.700 0.033 0.000 2.884 7 S HA 0.130 4.600 4.470 -0.001 0.000 0.258 7 S C -2.430 172.190 174.600 0.033 0.000 0.705 7 S CA -0.308 57.909 58.200 0.028 0.000 0.984 7 S CB 0.337 63.554 63.200 0.029 0.000 1.233 7 S HN 0.296 nan 8.310 nan 0.000 0.542 8 P HA -0.050 nan 4.420 nan 0.000 0.221 8 P C 1.245 178.559 177.300 0.023 0.000 1.145 8 P CA 0.979 64.090 63.100 0.018 0.000 0.795 8 P CB 0.245 31.947 31.700 0.004 0.000 0.775 9 K N -0.104 120.300 120.400 0.008 0.000 1.995 9 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 9 K C 2.211 178.866 176.600 0.092 0.000 1.041 9 K CA 1.119 57.397 56.287 -0.016 0.000 0.942 9 K CB -0.364 32.061 32.500 -0.124 0.000 0.731 9 K HN -0.048 nan 8.250 nan 0.000 0.439 10 Q N 0.635 120.512 119.800 0.129 0.000 2.142 10 Q HA -0.280 4.059 4.340 -0.001 0.000 0.213 10 Q C 1.969 178.108 176.000 0.231 0.000 1.004 10 Q CA 2.307 58.230 55.803 0.200 0.000 0.883 10 Q CB -0.157 28.651 28.738 0.116 0.000 0.939 10 Q HN 0.402 nan 8.270 nan 0.000 0.413 11 E N -0.075 120.210 120.200 0.142 0.000 2.058 11 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 11 E C 2.070 178.750 176.600 0.134 0.000 0.997 11 E CA 1.046 57.518 56.400 0.120 0.000 0.801 11 E CB -0.102 29.640 29.700 0.069 0.000 0.746 11 E HN 0.109 nan 8.360 nan 0.000 0.450 12 R N 0.684 121.259 120.500 0.125 0.000 2.096 12 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 12 R C 2.000 178.403 176.300 0.172 0.000 1.127 12 R CA 1.152 57.321 56.100 0.115 0.000 0.968 12 R CB -0.758 29.589 30.300 0.077 0.000 0.861 12 R HN 0.185 nan 8.270 nan 0.000 0.440 13 F N 0.380 120.406 119.950 0.127 0.000 2.095 13 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 13 F C 1.767 177.678 175.800 0.185 0.000 1.104 13 F CA 1.801 59.906 58.000 0.173 0.000 1.232 13 F CB -0.281 38.841 39.000 0.202 0.000 0.987 13 F HN 0.026 nan 8.300 nan 0.000 0.475 14 I N 0.293 120.959 120.570 0.159 0.000 2.179 14 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 14 I C 2.548 178.789 176.117 0.207 0.000 1.088 14 I CA 1.865 63.262 61.300 0.162 0.000 1.357 14 I CB -0.716 37.417 38.000 0.222 0.000 1.051 14 I HN 0.290 nan 8.210 nan 0.000 0.409 15 E N 1.100 121.375 120.200 0.124 0.000 2.038 15 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 15 E C 2.018 178.685 176.600 0.112 0.000 1.000 15 E CA 1.432 57.892 56.400 0.099 0.000 0.803 15 E CB 0.060 29.791 29.700 0.052 0.000 0.750 15 E HN 0.376 nan 8.360 nan 0.000 0.448 16 E N -0.149 120.079 120.200 0.047 0.000 2.153 16 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 16 E C 1.832 178.416 176.600 -0.027 0.000 0.988 16 E CA 0.726 57.132 56.400 0.011 0.000 0.811 16 E CB -0.424 29.282 29.700 0.009 0.000 0.746 16 E HN 0.453 nan 8.360 nan 0.000 0.466 17 Y N 0.358 120.486 120.300 -0.288 0.000 2.181 17 Y HA -0.212 4.337 4.550 -0.001 0.000 0.288 17 Y C 1.932 177.680 175.900 -0.254 0.000 1.146 17 Y CA 1.334 59.207 58.100 -0.379 0.000 1.164 17 Y CB -0.462 37.654 38.460 -0.572 0.000 0.982 17 Y HN -0.082 nan 8.280 nan 0.000 0.515 18 F N -0.621 119.251 119.950 -0.129 0.000 2.206 18 F HA -0.128 4.399 4.527 0.000 0.000 0.298 18 F C 2.284 178.005 175.800 -0.132 0.000 1.090 18 F CA 1.279 59.184 58.000 -0.158 0.000 1.323 18 F CB -0.402 38.559 39.000 -0.064 0.000 1.028 18 F HN -0.041 nan 8.300 nan 0.000 0.492 19 I N -0.052 120.569 120.570 0.085 0.000 2.286 19 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 19 I C 1.171 177.270 176.117 -0.030 0.000 1.115 19 I CA 1.274 62.590 61.300 0.027 0.000 1.392 19 I CB -0.365 37.653 38.000 0.029 0.000 1.065 19 I HN 0.139 nan 8.210 nan 0.000 0.418 20 N N 1.192 119.849 118.700 -0.071 0.000 2.346 20 N HA -0.017 4.723 4.740 -0.001 0.000 0.225 20 N C -0.642 174.780 175.510 -0.145 0.000 1.144 20 N CA 0.233 53.233 53.050 -0.084 0.000 0.837 20 N CB 0.045 38.497 38.487 -0.058 0.000 1.069 20 N HN 0.261 nan 8.380 nan 0.000 0.487 21 D N 1.019 121.307 120.400 -0.186 0.000 2.686 21 D HA -0.220 4.420 4.640 -0.001 0.000 0.235 21 D C 0.172 176.265 176.300 -0.345 0.000 1.160 21 D CA 0.431 54.289 54.000 -0.237 0.000 0.645 21 D CB -0.657 40.058 40.800 -0.142 0.000 1.039 21 D HN 0.273 nan 8.370 nan 0.000 0.423 22 M N -1.872 117.373 119.600 -0.592 0.000 2.818 22 M HA -0.226 4.254 4.480 -0.001 0.000 0.204 22 M C 0.010 176.113 176.300 -0.330 0.000 0.552 22 M CA 0.353 55.109 55.300 -0.907 0.000 0.687 22 M CB -1.640 30.468 32.600 -0.819 0.000 2.512 22 M HN 0.266 nan 8.290 nan 0.000 0.563 23 N N 0.589 119.185 118.700 -0.174 0.000 2.439 23 N HA 0.595 5.334 4.740 -0.001 0.000 0.243 23 N C 0.946 176.518 175.510 0.103 0.000 1.088 23 N CA 0.823 53.866 53.050 -0.012 0.000 0.940 23 N CB 0.890 39.365 38.487 -0.020 0.000 1.180 23 N HN 0.420 nan 8.380 nan 0.000 0.505 24 A N 3.071 126.026 122.820 0.225 0.000 2.014 24 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 24 A C 1.923 179.668 177.584 0.269 0.000 1.163 24 A CA 1.406 53.642 52.037 0.332 0.000 0.652 24 A CB -0.338 18.869 19.000 0.345 0.000 0.808 24 A HN 0.647 nan 8.150 nan 0.000 0.449 25 T N 0.235 114.882 114.554 0.156 0.000 2.701 25 T HA -0.108 4.242 4.350 -0.001 0.000 0.263 25 T C 1.944 176.719 174.700 0.125 0.000 1.040 25 T CA 1.428 63.599 62.100 0.118 0.000 1.147 25 T CB -0.145 68.765 68.868 0.070 0.000 0.865 25 T HN 0.358 nan 8.240 nan 0.000 0.426 26 K N 1.405 121.861 120.400 0.094 0.000 2.097 26 K HA 0.070 4.390 4.320 -0.001 0.000 0.206 26 K C 2.570 179.231 176.600 0.102 0.000 1.049 26 K CA 1.182 57.515 56.287 0.077 0.000 0.933 26 K CB -0.553 31.971 32.500 0.039 0.000 0.717 26 K HN 0.359 nan 8.250 nan 0.000 0.442 27 A N 1.420 124.306 122.820 0.111 0.000 1.930 27 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 27 A C 2.404 180.158 177.584 0.283 0.000 1.175 27 A CA 1.771 53.858 52.037 0.083 0.000 0.627 27 A CB -0.452 18.452 19.000 -0.160 0.000 0.815 27 A HN 0.294 nan 8.150 nan 0.000 0.443 28 A N 0.014 123.090 122.820 0.426 0.000 1.930 28 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 28 A C 2.091 179.946 177.584 0.452 0.000 1.175 28 A CA 1.423 53.794 52.037 0.556 0.000 0.627 28 A CB -0.567 18.573 19.000 0.233 0.000 0.815 28 A HN 0.495 nan 8.150 nan 0.000 0.443 29 I N -0.259 120.467 120.570 0.260 0.000 2.226 29 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 29 I C 2.919 179.122 176.117 0.143 0.000 1.100 29 I CA 1.095 62.501 61.300 0.177 0.000 1.374 29 I CB -0.345 37.724 38.000 0.115 0.000 1.057 29 I HN 0.349 nan 8.210 nan 0.000 0.413 30 A N 0.639 123.540 122.820 0.136 0.000 2.015 30 A HA -0.026 4.294 4.320 -0.001 0.000 0.219 30 A C 2.350 179.989 177.584 0.092 0.000 1.163 30 A CA 1.554 53.647 52.037 0.094 0.000 0.646 30 A CB -0.571 18.473 19.000 0.074 0.000 0.806 30 A HN 0.430 nan 8.150 nan 0.000 0.448 31 A N -2.017 120.894 122.820 0.152 0.000 2.238 31 A HA 0.420 4.739 4.320 -0.001 0.000 0.208 31 A C 1.700 179.231 177.584 -0.089 0.000 1.177 31 A CA 1.229 53.323 52.037 0.095 0.000 0.804 31 A CB -0.720 18.447 19.000 0.278 0.000 0.823 31 A HN 1.775 nan 8.150 nan 0.000 0.482 32 G N -2.548 106.223 108.800 -0.048 0.000 2.184 32 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.206 32 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.206 32 G C -0.009 174.820 174.900 -0.120 0.000 0.995 32 G CA -0.032 45.000 45.100 -0.113 0.000 0.651 32 G HN 0.357 nan 8.290 nan 0.000 0.511 33 Y N 2.607 122.938 120.300 0.051 0.000 2.397 33 Y HA 0.430 4.979 4.550 -0.000 0.000 0.335 33 Y C 1.595 177.513 175.900 0.029 0.000 1.213 33 Y CA 0.147 58.266 58.100 0.033 0.000 1.391 33 Y CB 0.738 39.217 38.460 0.032 0.000 1.293 33 Y HN 0.398 nan 8.280 nan 0.000 0.557 34 S N 1.982 117.793 115.700 0.185 0.000 2.558 34 S HA 0.022 4.492 4.470 -0.001 0.000 0.288 34 S C 0.907 175.568 174.600 0.101 0.000 1.318 34 S CA -0.646 57.618 58.200 0.107 0.000 1.056 34 S CB 0.803 64.049 63.200 0.076 0.000 0.853 34 S HN 0.785 nan 8.310 nan 0.000 0.505 35 K N 2.355 122.799 120.400 0.073 0.000 2.097 35 K HA -0.208 4.112 4.320 -0.001 0.000 0.206 35 K C 2.157 178.784 176.600 0.045 0.000 1.049 35 K CA 1.875 58.199 56.287 0.061 0.000 0.933 35 K CB -0.509 32.019 32.500 0.047 0.000 0.717 35 K HN 0.950 nan 8.250 nan 0.000 0.442 36 N N 0.083 118.806 118.700 0.038 0.000 2.166 36 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 36 N C 1.519 177.039 175.510 0.018 0.000 1.019 36 N CA 1.615 54.679 53.050 0.025 0.000 0.856 36 N CB -0.052 38.448 38.487 0.021 0.000 0.993 36 N HN 0.011 nan 8.380 nan 0.000 0.426 37 S N -1.524 114.189 115.700 0.021 0.000 2.539 37 S HA 0.465 4.935 4.470 -0.001 0.000 0.221 37 S C 1.863 176.448 174.600 -0.024 0.000 0.987 37 S CA -0.184 58.015 58.200 -0.002 0.000 0.929 37 S CB 0.238 63.437 63.200 -0.002 0.000 0.832 37 S HN 0.474 nan 8.310 nan 0.000 0.492 38 A N 3.020 125.847 122.820 0.011 0.000 1.927 38 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 38 A C 2.517 180.089 177.584 -0.020 0.000 1.185 38 A CA 2.379 54.422 52.037 0.010 0.000 0.639 38 A CB -1.447 17.601 19.000 0.079 0.000 0.820 38 A HN 0.894 nan 8.150 nan 0.000 0.451 39 S N -0.086 115.612 115.700 -0.004 0.000 2.368 39 S HA 0.080 4.550 4.470 -0.001 0.000 0.224 39 S C 2.111 176.689 174.600 -0.037 0.000 1.029 39 S CA 1.394 59.592 58.200 -0.003 0.000 0.988 39 S CB -0.697 62.507 63.200 0.007 0.000 0.838 39 S HN 0.972 nan 8.310 nan 0.000 0.462 40 A N 1.738 124.524 122.820 -0.057 0.000 1.898 40 A HA 0.181 4.500 4.320 -0.001 0.000 0.216 40 A C 2.226 179.725 177.584 -0.142 0.000 1.181 40 A CA 1.294 53.283 52.037 -0.079 0.000 0.620 40 A CB -0.766 18.195 19.000 -0.065 0.000 0.819 40 A HN 0.580 nan 8.150 nan 0.000 0.442 41 I N -0.298 120.149 120.570 -0.206 0.000 2.252 41 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 41 I C 2.683 178.525 176.117 -0.458 0.000 1.102 41 I CA 1.008 62.077 61.300 -0.384 0.000 1.385 41 I CB -0.528 37.112 38.000 -0.600 0.000 1.064 41 I HN 0.378 nan 8.210 nan 0.000 0.414 42 G N 0.577 109.202 108.800 -0.292 0.000 2.440 42 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 42 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 42 G C 1.854 176.676 174.900 -0.131 0.000 1.154 42 G CA 0.893 45.910 45.100 -0.140 0.000 0.767 42 G HN 0.488 nan 8.290 nan 0.000 0.552 43 A N 0.582 123.342 122.820 -0.100 0.000 1.873 43 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 43 A C 2.147 179.654 177.584 -0.129 0.000 1.186 43 A CA 1.984 53.975 52.037 -0.076 0.000 0.616 43 A CB -0.525 18.444 19.000 -0.051 0.000 0.823 43 A HN 0.458 nan 8.150 nan 0.000 0.442 44 E N -0.150 119.944 120.200 -0.176 0.000 2.085 44 E HA -0.258 4.092 4.350 -0.001 0.000 0.194 44 E C 1.746 178.208 176.600 -0.231 0.000 0.994 44 E CA 1.472 57.763 56.400 -0.183 0.000 0.801 44 E CB -0.145 29.437 29.700 -0.197 0.000 0.743 44 E HN 0.548 nan 8.360 nan 0.000 0.453 45 N N 0.460 118.930 118.700 -0.384 0.000 2.166 45 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 45 N C 1.859 177.205 175.510 -0.273 0.000 1.019 45 N CA 0.755 53.519 53.050 -0.476 0.000 0.856 45 N CB -0.241 37.557 38.487 -1.149 0.000 0.993 45 N HN 0.232 nan 8.380 nan 0.000 0.426 46 L N 0.589 121.696 121.223 -0.193 0.000 2.131 46 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 46 L C 1.758 178.584 176.870 -0.072 0.000 1.092 46 L CA 0.960 55.737 54.840 -0.104 0.000 0.759 46 L CB -0.219 41.795 42.059 -0.075 0.000 0.903 46 L HN 0.187 nan 8.230 nan 0.000 0.435 47 Q N 0.011 119.761 119.800 -0.084 0.000 2.432 47 Q HA 0.045 4.385 4.340 -0.001 0.000 0.205 47 Q C 0.343 176.311 176.000 -0.053 0.000 0.945 47 Q CA 0.491 56.259 55.803 -0.057 0.000 0.924 47 Q CB 0.117 28.820 28.738 -0.058 0.000 1.016 47 Q HN 0.415 nan 8.270 nan 0.000 0.503 48 K N 2.230 122.588 120.400 -0.069 0.000 2.316 48 K HA 0.097 4.417 4.320 -0.001 0.000 0.289 48 K C -1.678 174.906 176.600 -0.027 0.000 1.070 48 K CA -1.546 54.708 56.287 -0.054 0.000 0.928 48 K CB 1.076 33.532 32.500 -0.073 0.000 1.039 48 K HN -0.168 nan 8.250 nan 0.000 0.480 49 P HA -0.255 nan 4.420 nan 0.000 0.217 49 P C 0.937 178.242 177.300 0.008 0.000 1.151 49 P CA 1.244 64.343 63.100 -0.002 0.000 0.849 49 P CB 0.185 31.884 31.700 -0.001 0.000 0.787 50 A N -0.920 121.903 122.820 0.005 0.000 1.969 50 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 50 A C 2.276 179.879 177.584 0.031 0.000 1.169 50 A CA 1.262 53.309 52.037 0.016 0.000 0.635 50 A CB -1.383 17.624 19.000 0.012 0.000 0.810 50 A HN 0.147 nan 8.150 nan 0.000 0.445 51 I N -1.493 119.094 120.570 0.028 0.000 2.277 51 I HA -0.146 4.024 4.170 -0.001 0.000 0.243 51 I C 2.572 178.731 176.117 0.069 0.000 1.094 51 I CA 1.259 62.596 61.300 0.061 0.000 1.393 51 I CB -0.252 37.774 38.000 0.043 0.000 1.078 51 I HN 0.272 nan 8.210 nan 0.000 0.417 52 R N 1.909 122.432 120.500 0.039 0.000 2.119 52 R HA -0.226 4.114 4.340 -0.001 0.000 0.246 52 R C 2.172 178.512 176.300 0.066 0.000 1.146 52 R CA 2.165 58.293 56.100 0.047 0.000 0.962 52 R CB -0.731 29.584 30.300 0.025 0.000 0.863 52 R HN 0.387 nan 8.270 nan 0.000 0.442 53 A N 0.248 123.099 122.820 0.052 0.000 1.933 53 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 53 A C 2.109 179.732 177.584 0.064 0.000 1.175 53 A CA 1.411 53.479 52.037 0.051 0.000 0.628 53 A CB -0.410 18.612 19.000 0.036 0.000 0.814 53 A HN 0.217 nan 8.150 nan 0.000 0.444 54 R N -0.345 120.199 120.500 0.073 0.000 2.090 54 R HA 0.048 4.388 4.340 -0.001 0.000 0.228 54 R C 1.972 178.345 176.300 0.121 0.000 1.110 54 R CA 1.067 57.214 56.100 0.078 0.000 0.973 54 R CB -0.772 29.576 30.300 0.080 0.000 0.869 54 R HN 0.666 nan 8.270 nan 0.000 0.440 55 I N 1.059 121.741 120.570 0.187 0.000 2.142 55 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 55 I C 1.696 177.979 176.117 0.278 0.000 1.078 55 I CA 1.445 62.945 61.300 0.333 0.000 1.343 55 I CB -0.408 37.774 38.000 0.303 0.000 1.046 55 I HN 0.032 nan 8.210 nan 0.000 0.405 56 D N 1.158 121.660 120.400 0.171 0.000 2.133 56 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 56 D C 2.232 178.592 176.300 0.100 0.000 0.997 56 D CA 1.699 55.775 54.000 0.127 0.000 0.840 56 D CB -0.248 40.602 40.800 0.084 0.000 0.947 56 D HN 0.378 nan 8.370 nan 0.000 0.452 57 A N 0.689 123.552 122.820 0.072 0.000 1.933 57 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 57 A C 2.165 179.753 177.584 0.007 0.000 1.175 57 A CA 1.317 53.373 52.037 0.032 0.000 0.628 57 A CB -0.407 18.603 19.000 0.017 0.000 0.814 57 A HN 0.141 nan 8.150 nan 0.000 0.444 58 R N -0.758 119.737 120.500 -0.009 0.000 2.189 58 R HA 0.137 4.477 4.340 -0.001 0.000 0.218 58 R C 1.452 177.754 176.300 0.003 0.000 1.074 58 R CA 0.771 56.791 56.100 -0.134 0.000 0.991 58 R CB -0.267 29.716 30.300 -0.528 0.000 0.883 58 R HN 0.491 nan 8.270 nan 0.000 0.457 59 L N 0.553 121.870 121.223 0.156 0.000 2.554 59 L HA 0.051 4.391 4.340 -0.001 0.000 0.226 59 L C 1.206 178.130 176.870 0.089 0.000 1.137 59 L CA 0.211 55.156 54.840 0.174 0.000 0.863 59 L CB -0.216 41.963 42.059 0.200 0.000 0.985 59 L HN 0.069 nan 8.230 nan 0.000 0.451 60 K N 0.000 120.434 120.400 0.056 0.000 0.000 60 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 60 K CA 0.000 56.309 56.287 0.037 0.000 0.000 60 K CB 0.000 32.514 32.500 0.023 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000