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 3dwl_1_J DATA FIRST_RESID 44 DATA SEQUENCE IDECIGLFRA NCFFRNFXXX XXADRTLIYG TLFISECLXX XXXXXXXXXE DATA SEQUENCE RQLNXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXFRQELAY DATA SEQUENCE RLLSXXXXXX XXXXXKWWTC FSKRRFMNK 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 44 I HA 0.000 nan 4.170 nan 0.000 0.288 44 I C 0.000 176.118 176.117 0.002 0.000 1.063 44 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 44 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 45 D N 2.012 122.415 120.400 0.005 0.000 2.363 45 D HA -0.021 4.619 4.640 0.000 0.000 0.226 45 D C 1.560 177.878 176.300 0.030 0.000 1.020 45 D CA 0.741 54.748 54.000 0.012 0.000 0.892 45 D CB 0.132 40.938 40.800 0.010 0.000 0.900 45 D HN 0.594 nan 8.370 nan 0.000 0.531 46 E N 0.048 120.266 120.200 0.030 0.000 2.014 46 E HA -0.128 4.222 4.350 0.000 0.000 0.190 46 E C 1.990 178.625 176.600 0.059 0.000 0.980 46 E CA 1.075 57.499 56.400 0.040 0.000 0.807 46 E CB 0.124 29.842 29.700 0.030 0.000 0.770 46 E HN 0.386 nan 8.360 nan 0.000 0.451 47 C N 0.507 119.841 119.300 0.058 0.000 2.432 47 C HA 0.097 4.557 4.460 0.000 0.000 0.282 47 C C 2.517 177.586 174.990 0.131 0.000 1.388 47 C CA -0.240 58.830 59.018 0.086 0.000 1.777 47 C CB -1.155 26.626 27.740 0.069 0.000 1.882 47 C HN 0.470 nan 8.230 nan 0.000 0.520 48 I N 1.854 122.479 120.570 0.092 0.000 2.439 48 I HA 0.052 4.222 4.170 0.000 0.000 0.251 48 I C 2.492 178.748 176.117 0.231 0.000 1.139 48 I CA 1.608 62.971 61.300 0.105 0.000 1.438 48 I CB -0.397 37.602 38.000 -0.002 0.000 1.085 48 I HN 0.456 nan 8.210 nan 0.000 0.427 49 G N 0.400 109.304 108.800 0.172 0.000 2.453 49 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 49 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 49 G C 1.424 176.413 174.900 0.148 0.000 1.147 49 G CA 0.063 45.272 45.100 0.181 0.000 0.802 49 G HN 0.278 nan 8.290 nan 0.000 0.535 50 L N -0.245 121.055 121.223 0.128 0.000 2.291 50 L HA 0.230 4.570 4.340 0.000 0.000 0.214 50 L C 2.245 179.161 176.870 0.075 0.000 1.120 50 L CA 0.542 55.432 54.840 0.084 0.000 0.799 50 L CB -0.510 41.592 42.059 0.073 0.000 0.925 50 L HN 0.254 nan 8.230 nan 0.000 0.446 51 F N 1.342 121.290 119.950 -0.003 0.000 2.095 51 F HA -0.298 4.229 4.527 0.000 0.000 0.298 51 F C 2.530 178.158 175.800 -0.287 0.000 1.104 51 F CA 1.993 59.958 58.000 -0.060 0.000 1.232 51 F CB -0.380 38.661 39.000 0.069 0.000 0.987 51 F HN 0.036 nan 8.300 nan 0.000 0.475 52 R N 0.019 120.261 120.500 -0.429 0.000 2.362 52 R HA 0.479 4.819 4.340 0.000 0.000 0.204 52 R C 1.167 177.164 176.300 -0.505 0.000 1.088 52 R CA 1.093 56.598 56.100 -0.993 0.000 1.121 52 R CB -1.727 28.062 30.300 -0.852 0.000 0.954 52 R HN 0.597 nan 8.270 nan 0.000 0.478 53 A N -2.513 120.137 122.820 -0.284 0.000 1.633 53 A HA 0.210 4.530 4.320 0.000 0.000 0.212 53 A C 2.088 179.690 177.584 0.030 0.000 1.823 53 A CA 0.972 53.006 52.037 -0.006 0.000 1.343 53 A CB -0.620 18.368 19.000 -0.020 0.000 1.309 53 A HN 0.661 nan 8.150 nan 0.000 0.404 54 N N 0.449 119.109 118.700 -0.066 0.000 2.205 54 N HA -0.244 4.496 4.740 0.000 0.000 0.186 54 N C 2.045 177.510 175.510 -0.076 0.000 1.015 54 N CA 2.426 55.456 53.050 -0.035 0.000 0.862 54 N CB -1.643 36.837 38.487 -0.012 0.000 0.986 54 N HN 1.249 nan 8.380 nan 0.000 0.429 55 C N -1.944 117.195 119.300 -0.267 0.000 2.422 55 C HA 0.164 4.624 4.460 0.000 0.000 0.286 55 C C 2.057 176.875 174.990 -0.288 0.000 1.412 55 C CA 0.305 59.105 59.018 -0.363 0.000 1.786 55 C CB -2.145 25.126 27.740 -0.781 0.000 1.835 55 C HN 0.509 nan 8.230 nan 0.000 0.533 56 F N 1.399 121.287 119.950 -0.104 0.000 2.234 56 F HA 0.224 4.751 4.527 0.000 0.000 0.296 56 F C 2.319 178.101 175.800 -0.030 0.000 1.089 56 F CA 1.196 59.171 58.000 -0.042 0.000 1.343 56 F CB -1.000 37.984 39.000 -0.025 0.000 1.040 56 F HN 0.322 nan 8.300 nan 0.000 0.498 57 F N 0.438 120.472 119.950 0.139 0.000 2.450 57 F HA 0.602 5.129 4.527 0.000 0.000 0.339 57 F C 1.195 177.020 175.800 0.042 0.000 1.146 57 F CA -0.346 57.700 58.000 0.077 0.000 1.267 57 F CB -0.394 38.639 39.000 0.054 0.000 1.178 57 F HN -0.005 nan 8.300 nan 0.000 0.585 58 R N 0.856 121.377 120.500 0.036 0.000 2.596 58 R HA 0.416 4.756 4.340 0.000 0.000 0.369 58 R C -0.634 175.679 176.300 0.021 0.000 1.042 58 R CA 0.533 56.648 56.100 0.025 0.000 1.120 58 R CB -1.021 29.295 30.300 0.026 0.000 1.353 58 R HN 0.947 nan 8.270 nan 0.000 0.564 59 N N -1.154 117.559 118.700 0.021 0.000 2.397 59 N HA 0.723 5.463 4.740 0.000 0.000 0.291 59 N C -0.788 174.732 175.510 0.018 0.000 1.065 59 N CA -0.004 53.057 53.050 0.018 0.000 0.884 59 N CB 1.771 40.268 38.487 0.016 0.000 1.551 59 N HN 0.201 nan 8.380 nan 0.000 0.487 67 D N 0.901 121.307 120.400 0.010 0.000 2.144 67 D HA -0.103 4.537 4.640 0.000 0.000 0.199 67 D C 2.354 178.662 176.300 0.014 0.000 0.984 67 D CA 1.661 55.669 54.000 0.013 0.000 0.834 67 D CB -0.065 40.743 40.800 0.013 0.000 0.955 67 D HN 0.617 nan 8.370 nan 0.000 0.465 68 R N 0.758 121.265 120.500 0.012 0.000 2.316 68 R HA -0.117 4.223 4.340 0.000 0.000 0.232 68 R C 2.132 178.440 176.300 0.013 0.000 1.137 68 R CA 1.740 57.848 56.100 0.013 0.000 1.012 68 R CB -1.873 28.433 30.300 0.010 0.000 0.859 68 R HN 0.290 nan 8.270 nan 0.000 0.474 69 T N -0.183 114.378 114.554 0.012 0.000 2.777 69 T HA 0.027 4.377 4.350 0.000 0.000 0.266 69 T C 2.654 177.365 174.700 0.017 0.000 1.040 69 T CA 1.760 63.867 62.100 0.012 0.000 1.141 69 T CB -0.566 68.307 68.868 0.009 0.000 0.868 69 T HN 0.514 nan 8.240 nan 0.000 0.444 70 L N 1.537 122.773 121.223 0.022 0.000 2.044 70 L HA 0.331 4.671 4.340 0.000 0.000 0.205 70 L C 3.246 180.138 176.870 0.037 0.000 1.075 70 L CA 2.068 56.927 54.840 0.032 0.000 0.747 70 L CB -2.158 39.921 42.059 0.034 0.000 0.903 70 L HN 0.518 nan 8.230 nan 0.000 0.435 71 I N -1.066 119.523 120.570 0.031 0.000 2.142 71 I HA -0.055 4.115 4.170 0.000 0.000 0.240 71 I C 2.731 178.866 176.117 0.031 0.000 1.078 71 I CA 2.599 63.918 61.300 0.032 0.000 1.343 71 I CB -1.774 36.240 38.000 0.024 0.000 1.046 71 I HN 1.048 nan 8.210 nan 0.000 0.405 72 Y N 0.887 121.200 120.300 0.022 0.000 2.547 72 Y HA 0.528 5.078 4.550 0.000 0.000 0.325 72 Y C 1.909 177.817 175.900 0.014 0.000 1.165 72 Y CA 0.790 58.900 58.100 0.017 0.000 1.300 72 Y CB -0.471 37.996 38.460 0.012 0.000 1.126 72 Y HN 0.678 nan 8.280 nan 0.000 0.513 73 G N -2.414 106.398 108.800 0.020 0.000 2.613 73 G HA2 0.229 4.190 3.960 0.000 0.000 0.208 73 G HA3 0.229 4.190 3.960 0.000 0.000 0.208 73 G C 1.565 176.476 174.900 0.019 0.000 1.318 73 G CA 1.054 46.161 45.100 0.012 0.000 0.559 73 G HN 0.618 nan 8.290 nan 0.000 1.015 74 T N 0.805 115.393 114.554 0.056 0.000 2.962 74 T HA 0.386 4.736 4.350 0.000 0.000 0.270 74 T C 2.418 177.207 174.700 0.147 0.000 1.088 74 T CA 2.523 64.695 62.100 0.120 0.000 1.127 74 T CB -0.477 68.489 68.868 0.163 0.000 0.883 74 T HN 0.787 nan 8.240 nan 0.000 0.493 75 L N -0.285 120.995 121.223 0.094 0.000 2.179 75 L HA 0.500 4.840 4.340 0.000 0.000 0.208 75 L C 2.900 179.795 176.870 0.042 0.000 1.096 75 L CA 2.095 56.988 54.840 0.089 0.000 0.779 75 L CB -2.204 39.891 42.059 0.060 0.000 0.922 75 L HN 0.697 nan 8.230 nan 0.000 0.443 76 F N -0.300 119.654 119.950 0.006 0.000 2.502 76 F HA 0.223 4.750 4.527 0.000 0.000 0.298 76 F C 2.622 178.371 175.800 -0.084 0.000 1.111 76 F CA 1.972 59.955 58.000 -0.028 0.000 1.445 76 F CB -1.083 37.901 39.000 -0.027 0.000 1.081 76 F HN 0.522 nan 8.300 nan 0.000 0.558 77 I N 0.228 120.715 120.570 -0.138 0.000 2.439 77 I HA 0.109 4.279 4.170 0.000 0.000 0.251 77 I C 2.665 178.527 176.117 -0.424 0.000 1.139 77 I CA 2.352 63.446 61.300 -0.345 0.000 1.438 77 I CB -1.541 36.147 38.000 -0.521 0.000 1.085 77 I HN 0.557 nan 8.210 nan 0.000 0.427 78 S N 0.603 116.189 115.700 -0.189 0.000 2.377 78 S HA 0.077 4.547 4.470 0.000 0.000 0.223 78 S C 2.222 176.838 174.600 0.027 0.000 1.030 78 S CA 1.541 59.761 58.200 0.034 0.000 0.970 78 S CB -0.663 62.713 63.200 0.295 0.000 0.830 78 S HN 0.999 nan 8.310 nan 0.000 0.473 79 E N -0.421 119.784 120.200 0.008 0.000 2.472 79 E HA 0.026 4.376 4.350 0.000 0.000 0.200 79 E C 1.214 177.803 176.600 -0.017 0.000 1.046 79 E CA 0.964 57.367 56.400 0.005 0.000 0.871 79 E CB -1.371 28.331 29.700 0.003 0.000 0.806 79 E HN 0.687 nan 8.360 nan 0.000 0.533 80 C N 1.512 120.781 119.300 -0.051 0.000 2.293 80 C HA 0.519 4.979 4.460 0.000 0.000 0.380 80 C C -0.092 174.870 174.990 -0.047 0.000 1.343 80 C CA -0.705 58.275 59.018 -0.064 0.000 1.754 80 C CB -2.052 25.624 27.740 -0.107 0.000 2.265 80 C HN 0.473 nan 8.230 nan 0.000 0.579 94 R N 0.410 120.898 120.500 -0.020 0.000 2.246 94 R HA 0.834 5.174 4.340 0.000 0.000 0.332 94 R C 0.309 176.595 176.300 -0.023 0.000 0.974 94 R CA 0.201 56.285 56.100 -0.025 0.000 0.837 94 R CB 0.679 30.963 30.300 -0.028 0.000 1.145 94 R HN 1.867 nan 8.270 nan 0.000 0.467 95 Q N 1.664 121.449 119.800 -0.024 0.000 2.943 95 Q HA 0.593 4.933 4.340 0.000 0.000 0.327 95 Q C 0.863 176.848 176.000 -0.024 0.000 0.937 95 Q CA 0.305 56.096 55.803 -0.020 0.000 0.914 95 Q CB 0.329 29.058 28.738 -0.016 0.000 1.339 95 Q HN 1.604 nan 8.270 nan 0.000 0.417 96 L N -1.419 119.788 121.223 -0.027 0.000 2.513 96 L HA 0.469 4.809 4.340 0.000 0.000 0.222 96 L C 1.385 178.240 176.870 -0.024 0.000 1.096 96 L CA 1.408 56.229 54.840 -0.030 0.000 0.857 96 L CB -1.784 40.253 42.059 -0.038 0.000 1.026 96 L HN 0.928 nan 8.230 nan 0.000 0.469 138 R N -0.207 120.282 120.500 -0.019 0.000 2.210 138 R HA 0.324 4.664 4.340 0.000 0.000 0.203 138 R C 2.147 178.428 176.300 -0.032 0.000 1.010 138 R CA 2.259 58.344 56.100 -0.024 0.000 1.008 138 R CB -1.236 29.050 30.300 -0.022 0.000 0.923 138 R HN 2.072 nan 8.270 nan 0.000 0.469 139 Q N -0.213 119.570 119.800 -0.029 0.000 2.096 139 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 139 Q C 2.419 178.395 176.000 -0.040 0.000 0.993 139 Q CA 3.209 58.992 55.803 -0.033 0.000 0.862 139 Q CB -1.487 27.234 28.738 -0.027 0.000 0.915 139 Q HN 0.895 nan 8.270 nan 0.000 0.416 140 E N -0.230 119.948 120.200 -0.036 0.000 2.110 140 E HA 0.158 4.508 4.350 0.000 0.000 0.193 140 E C 2.315 178.886 176.600 -0.049 0.000 0.988 140 E CA 2.116 58.493 56.400 -0.038 0.000 0.804 140 E CB -1.293 28.389 29.700 -0.030 0.000 0.745 140 E HN 1.448 nan 8.360 nan 0.000 0.458 141 L N -0.931 120.262 121.223 -0.050 0.000 2.675 141 L HA 0.728 5.068 4.340 0.000 0.000 0.238 141 L C 2.398 179.213 176.870 -0.091 0.000 1.155 141 L CA 1.923 56.725 54.840 -0.063 0.000 0.881 141 L CB -1.149 40.879 42.059 -0.052 0.000 1.008 141 L HN 0.775 nan 8.230 nan 0.000 0.443 142 A N -3.516 119.251 122.820 -0.088 0.000 1.895 142 A HA 0.380 4.700 4.320 0.000 0.000 0.198 142 A C 2.033 179.556 177.584 -0.101 0.000 1.709 142 A CA 1.045 53.018 52.037 -0.107 0.000 1.194 142 A CB -0.292 18.655 19.000 -0.089 0.000 1.260 142 A HN 1.380 nan 8.150 nan 0.000 0.441 143 Y N 0.058 120.312 120.300 -0.077 0.000 2.584 143 Y HA 0.379 4.929 4.550 0.000 0.000 0.317 143 Y C 2.275 178.130 175.900 -0.075 0.000 1.208 143 Y CA 1.782 59.841 58.100 -0.069 0.000 1.299 143 Y CB -1.390 37.040 38.460 -0.050 0.000 1.047 143 Y HN 0.639 nan 8.280 nan 0.000 0.506 144 R N -1.411 119.032 120.500 -0.094 0.000 2.350 144 R HA 0.382 4.722 4.340 0.000 0.000 0.199 144 R C 2.354 178.563 176.300 -0.151 0.000 0.876 144 R CA 1.003 57.043 56.100 -0.100 0.000 1.062 144 R CB -1.039 29.213 30.300 -0.081 0.000 1.263 144 R HN 1.080 nan 8.270 nan 0.000 0.641 145 L N 1.141 122.248 121.223 -0.194 0.000 2.261 145 L HA 0.325 4.665 4.340 0.000 0.000 0.216 145 L C 3.167 179.842 176.870 -0.324 0.000 1.114 145 L CA 2.504 57.156 54.840 -0.313 0.000 0.777 145 L CB -1.972 39.889 42.059 -0.330 0.000 0.910 145 L HN 0.759 nan 8.230 nan 0.000 0.440 146 L N -1.362 119.736 121.223 -0.209 0.000 2.191 146 L HA 0.466 4.806 4.340 0.000 0.000 0.212 146 L C 1.889 178.666 176.870 -0.154 0.000 1.103 146 L CA 2.236 56.978 54.840 -0.163 0.000 0.769 146 L CB -1.809 40.186 42.059 -0.107 0.000 0.908 146 L HN 1.086 nan 8.230 nan 0.000 0.438 160 W N 0.962 122.412 121.300 0.250 0.000 3.441 160 W HA 0.292 4.952 4.660 0.000 0.000 0.361 160 W C -0.319 176.253 176.519 0.088 0.000 1.184 160 W CA -0.067 57.346 57.345 0.113 0.000 1.746 160 W CB -0.417 29.071 29.460 0.045 0.000 0.961 160 W HN 0.246 nan 8.180 nan 0.000 0.787 161 W N -2.249 119.265 121.300 0.357 0.000 2.725 161 W HA 0.098 4.758 4.660 0.000 0.000 0.336 161 W C 1.831 178.532 176.519 0.304 0.000 1.012 161 W CA 0.113 57.729 57.345 0.452 0.000 1.566 161 W CB -0.442 29.215 29.460 0.329 0.000 1.068 161 W HN -0.324 nan 8.180 nan 0.000 0.546 162 T N -0.461 114.280 114.554 0.310 0.000 3.055 162 T HA -0.159 4.191 4.350 0.000 0.000 0.265 162 T C 1.692 176.418 174.700 0.043 0.000 1.111 162 T CA 1.421 63.612 62.100 0.151 0.000 1.118 162 T CB -0.730 68.175 68.868 0.061 0.000 0.909 162 T HN 0.332 nan 8.240 nan 0.000 0.501 163 C N 0.599 119.850 119.300 -0.081 0.000 2.475 163 C HA 0.167 4.627 4.460 0.000 0.000 0.279 163 C C 1.976 176.810 174.990 -0.259 0.000 1.322 163 C CA -0.476 58.383 59.018 -0.266 0.000 1.734 163 C CB -2.026 25.418 27.740 -0.493 0.000 2.005 163 C HN 0.388 nan 8.230 nan 0.000 0.495 164 F N 3.582 123.547 119.950 0.025 0.000 2.802 164 F HA 0.030 4.558 4.527 0.000 0.000 0.302 164 F C 2.502 178.317 175.800 0.024 0.000 1.211 164 F CA 0.802 58.770 58.000 -0.053 0.000 1.431 164 F CB -0.866 38.088 39.000 -0.077 0.000 1.114 164 F HN 0.438 nan 8.300 nan 0.000 0.567 165 S N -0.216 115.582 115.700 0.163 0.000 2.447 165 S HA -0.175 4.295 4.470 0.000 0.000 0.233 165 S C 1.621 176.263 174.600 0.070 0.000 1.006 165 S CA 0.701 58.982 58.200 0.134 0.000 0.957 165 S CB -0.260 62.993 63.200 0.089 0.000 0.773 165 S HN 0.467 nan 8.310 nan 0.000 0.507 166 K N 1.118 121.529 120.400 0.018 0.000 2.681 166 K HA 0.201 4.521 4.320 0.000 0.000 0.211 166 K C -0.651 175.922 176.600 -0.045 0.000 1.075 166 K CA -0.356 55.926 56.287 -0.008 0.000 1.141 166 K CB 0.201 32.690 32.500 -0.018 0.000 0.896 166 K HN 0.123 nan 8.250 nan 0.000 0.470 167 R N 0.944 121.406 120.500 -0.063 0.000 2.363 167 R HA 0.177 4.517 4.340 0.000 0.000 0.297 167 R C -0.398 175.842 176.300 -0.099 0.000 1.208 167 R CA -0.383 55.617 56.100 -0.167 0.000 1.121 167 R CB 0.749 30.804 30.300 -0.408 0.000 1.124 167 R HN 0.083 nan 8.270 nan 0.000 0.561 168 R N 1.508 121.980 120.500 -0.048 0.000 2.343 168 R HA 0.421 4.761 4.340 0.000 0.000 0.326 168 R C 0.455 176.745 176.300 -0.018 0.000 1.055 168 R CA 0.193 56.289 56.100 -0.005 0.000 0.961 168 R CB -1.036 29.268 30.300 0.007 0.000 0.978 168 R HN 0.480 nan 8.270 nan 0.000 0.443 169 F N 0.874 120.829 119.950 0.007 0.000 2.538 169 F HA 0.500 5.027 4.527 0.000 0.000 0.371 169 F C 2.050 177.862 175.800 0.019 0.000 1.087 169 F CA 0.161 58.164 58.000 0.005 0.000 1.250 169 F CB -0.399 38.638 39.000 0.061 0.000 1.110 169 F HN 2.070 nan 8.300 nan 0.000 0.570 170 M N 1.480 121.088 119.600 0.013 0.000 2.703 170 M HA -0.027 4.453 4.480 0.000 0.000 0.186 170 M C 1.522 177.832 176.300 0.016 0.000 0.582 170 M CA 2.556 57.867 55.300 0.018 0.000 0.578 170 M CB -3.068 29.546 32.600 0.023 0.000 2.115 170 M HN 3.043 nan 8.290 nan 0.000 0.611 171 N N -3.988 114.719 118.700 0.013 0.000 2.681 171 N HA 0.404 5.144 4.740 0.000 0.000 0.250 171 N C 0.930 176.450 175.510 0.015 0.000 1.133 171 N CA 3.031 56.088 53.050 0.012 0.000 0.732 171 N CB -2.532 35.963 38.487 0.013 0.000 1.107 171 N HN 2.869 nan 8.380 nan 0.000 0.559 172 K N 0.000 120.412 120.400 0.019 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.299 56.287 0.020 0.000 0.838 172 K CB 0.000 32.512 32.500 0.020 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543