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 3lc3_1_D DATA FIRST_RESID 86 DATA SEQUENCE MTcNIKNGRc EQFcKNSADN KVVcScTEGY RLAENQKScE PAVPFPCGRV DATA SEQUENCE SVSQTSK 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 86 M HA 0.000 nan 4.480 nan 0.000 0.227 86 M C 0.000 176.303 176.300 0.005 0.000 1.140 86 M CA 0.000 55.302 55.300 0.004 0.000 0.988 86 M CB 0.000 32.602 32.600 0.004 0.000 1.302 87 T N -2.757 111.800 114.554 0.006 0.000 2.887 87 T HA 0.544 4.894 4.350 0.000 0.000 0.292 87 T C 0.528 175.233 174.700 0.009 0.000 1.087 87 T CA -0.830 61.274 62.100 0.007 0.000 1.009 87 T CB 1.437 70.308 68.868 0.006 0.000 1.203 87 T HN 0.748 nan 8.240 nan 0.000 0.518 88 c N 0.679 119.286 118.600 0.012 0.000 2.448 88 c HA 0.022 4.592 4.570 0.000 0.000 0.280 88 c C 2.651 176.748 174.090 0.012 0.000 1.398 88 c CA 0.292 56.631 56.329 0.015 0.000 1.774 88 c CB -2.031 40.492 42.510 0.020 0.000 1.888 88 c HN 0.978 nan 8.230 nan 0.000 0.519 89 N N 1.281 119.987 118.700 0.009 0.000 2.106 89 N HA -0.207 4.533 4.740 0.000 0.000 0.200 89 N C 0.421 175.934 175.510 0.006 0.000 1.014 89 N CA 1.619 54.673 53.050 0.007 0.000 0.891 89 N CB -0.334 38.157 38.487 0.005 0.000 1.069 89 N HN 0.618 nan 8.380 nan 0.000 0.490 90 I N -0.786 119.787 120.570 0.005 0.000 2.339 90 I HA 0.221 4.391 4.170 0.000 0.000 0.290 90 I C -0.091 176.027 176.117 0.003 0.000 0.994 90 I CA -1.031 60.271 61.300 0.003 0.000 1.191 90 I CB 1.812 39.813 38.000 0.002 0.000 1.343 90 I HN 0.209 nan 8.210 nan 0.000 0.458 91 K N 4.463 124.864 120.400 0.002 0.000 3.100 91 K HA -0.363 3.957 4.320 0.000 0.000 0.261 91 K C 0.300 176.900 176.600 -0.000 0.000 0.920 91 K CA 1.436 57.722 56.287 -0.001 0.000 0.683 91 K CB -1.933 30.564 32.500 -0.004 0.000 1.349 91 K HN 1.090 nan 8.250 nan 0.000 0.473 92 N N -0.562 118.142 118.700 0.006 0.000 2.754 92 N HA -0.198 4.542 4.740 0.000 0.000 0.248 92 N C 0.778 176.294 175.510 0.010 0.000 1.093 92 N CA 0.960 54.017 53.050 0.012 0.000 0.699 92 N CB -1.247 37.245 38.487 0.008 0.000 1.016 92 N HN 1.249 nan 8.380 nan 0.000 0.552 93 G N 0.257 109.062 108.800 0.008 0.000 2.212 93 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 93 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 93 G C 0.558 175.459 174.900 0.002 0.000 1.002 93 G CA 1.187 46.291 45.100 0.007 0.000 0.729 93 G HN 0.773 nan 8.290 nan 0.000 0.517 94 R N -3.624 116.874 120.500 -0.003 0.000 3.954 94 R HA -0.206 4.134 4.340 0.000 0.000 0.422 94 R C 0.762 177.051 176.300 -0.018 0.000 1.091 94 R CA 1.053 57.147 56.100 -0.010 0.000 1.168 94 R CB -2.857 27.439 30.300 -0.007 0.000 1.752 94 R HN 0.638 nan 8.270 nan 0.000 0.547 95 c N 1.183 119.772 118.600 -0.017 0.000 2.585 95 c HA 0.085 4.656 4.570 0.000 0.000 0.406 95 c C 2.184 176.234 174.090 -0.066 0.000 1.312 95 c CA -0.406 55.904 56.329 -0.032 0.000 1.924 95 c CB 1.075 43.579 42.510 -0.011 0.000 2.578 95 c HN 0.410 nan 8.230 nan 0.000 0.580 96 E N 1.119 121.260 120.200 -0.098 0.000 2.072 96 E HA -0.172 4.178 4.350 0.000 0.000 0.191 96 E C 1.561 178.030 176.600 -0.219 0.000 0.985 96 E CA 1.555 57.874 56.400 -0.135 0.000 0.801 96 E CB 0.257 29.873 29.700 -0.138 0.000 0.750 96 E HN 0.781 nan 8.360 nan 0.000 0.452 97 Q N -1.312 118.294 119.800 -0.323 0.000 2.490 97 Q HA 0.171 4.511 4.340 0.000 0.000 0.190 97 Q C -0.269 175.487 176.000 -0.408 0.000 0.969 97 Q CA -0.010 55.431 55.803 -0.604 0.000 0.844 97 Q CB 0.456 28.527 28.738 -1.110 0.000 1.050 97 Q HN 0.019 nan 8.270 nan 0.000 0.601 98 F N -0.161 119.765 119.950 -0.040 0.000 2.492 98 F HA 0.508 5.035 4.527 -0.000 0.000 0.327 98 F C -0.313 175.476 175.800 -0.018 0.000 1.079 98 F CA -1.701 56.284 58.000 -0.026 0.000 0.967 98 F CB 1.502 40.489 39.000 -0.021 0.000 1.169 98 F HN 0.170 nan 8.300 nan 0.000 0.472 99 c N 3.104 121.819 118.600 0.191 0.000 2.609 99 c HA 0.742 5.312 4.570 0.000 0.000 0.313 99 c C -0.981 173.151 174.090 0.070 0.000 1.175 99 c CA -0.715 55.671 56.329 0.095 0.000 1.434 99 c CB 1.026 43.572 42.510 0.061 0.000 2.005 99 c HN 0.950 nan 8.230 nan 0.000 0.471 100 K N 3.988 124.417 120.400 0.049 0.000 2.422 100 K HA 0.447 4.768 4.320 0.000 0.000 0.251 100 K C -0.773 175.839 176.600 0.021 0.000 0.933 100 K CA -0.446 55.858 56.287 0.028 0.000 0.798 100 K CB 1.055 33.568 32.500 0.021 0.000 1.238 100 K HN 0.802 nan 8.250 nan 0.000 0.428 101 N N 1.677 120.385 118.700 0.014 0.000 2.497 101 N HA 0.079 4.819 4.740 0.000 0.000 0.271 101 N C -0.476 175.040 175.510 0.009 0.000 1.142 101 N CA 0.123 53.179 53.050 0.011 0.000 0.965 101 N CB 1.394 39.886 38.487 0.008 0.000 1.077 101 N HN 0.666 nan 8.380 nan 0.000 0.462 102 S N 0.248 115.954 115.700 0.009 0.000 2.776 102 S HA 0.669 5.139 4.470 0.000 0.000 0.306 102 S C -0.017 174.586 174.600 0.006 0.000 1.114 102 S CA -1.040 57.164 58.200 0.008 0.000 0.973 102 S CB 0.755 63.960 63.200 0.009 0.000 1.250 102 S HN 0.538 nan 8.310 nan 0.000 0.549 103 A N 1.610 124.433 122.820 0.005 0.000 2.569 103 A HA 0.341 4.661 4.320 0.000 0.000 0.288 103 A C 1.056 178.643 177.584 0.004 0.000 1.326 103 A CA 0.768 52.807 52.037 0.004 0.000 0.978 103 A CB -2.106 16.896 19.000 0.004 0.000 1.054 103 A HN 1.448 nan 8.150 nan 0.000 0.558 104 D N 0.819 121.221 120.400 0.004 0.000 3.587 104 D HA -0.364 4.276 4.640 0.000 0.000 0.199 104 D C 0.464 176.766 176.300 0.004 0.000 1.393 104 D CA 2.532 56.534 54.000 0.003 0.000 2.278 104 D CB -1.651 39.151 40.800 0.003 0.000 1.271 104 D HN 0.598 nan 8.370 nan 0.000 0.427 105 N N 1.507 120.209 118.700 0.004 0.000 2.412 105 N HA 0.090 4.830 4.740 0.000 0.000 0.184 105 N C -0.129 175.384 175.510 0.005 0.000 1.101 105 N CA 0.459 53.512 53.050 0.004 0.000 0.881 105 N CB 0.046 38.536 38.487 0.004 0.000 0.969 105 N HN 0.442 nan 8.380 nan 0.000 0.459 106 K N -0.235 120.169 120.400 0.006 0.000 2.168 106 K HA -0.256 4.065 4.320 0.000 0.000 0.446 106 K C -0.185 176.421 176.600 0.010 0.000 1.612 106 K CA 0.864 57.156 56.287 0.008 0.000 0.959 106 K CB -0.688 31.817 32.500 0.008 0.000 1.350 106 K HN -0.081 nan 8.250 nan 0.000 0.820 107 V N -2.334 117.588 119.914 0.013 0.000 3.556 107 V HA -0.150 3.970 4.120 0.000 0.000 0.463 107 V C -0.433 175.672 176.094 0.018 0.000 0.681 107 V CA 0.666 62.975 62.300 0.016 0.000 1.957 107 V CB -0.958 30.872 31.823 0.013 0.000 2.397 107 V HN 0.604 nan 8.190 nan 0.000 0.496 108 V N 6.665 126.593 119.914 0.023 0.000 2.334 108 V HA 0.611 4.731 4.120 0.000 0.000 0.281 108 V C 0.600 176.718 176.094 0.041 0.000 1.016 108 V CA -0.087 62.229 62.300 0.028 0.000 0.832 108 V CB 1.401 33.239 31.823 0.026 0.000 0.999 108 V HN 1.072 nan 8.190 nan 0.000 0.439 109 c N 5.609 124.231 118.600 0.038 0.000 2.604 109 c HA 0.815 5.385 4.570 0.000 0.000 0.396 109 c C 0.827 174.958 174.090 0.067 0.000 1.282 109 c CA 0.003 56.360 56.329 0.047 0.000 2.292 109 c CB 0.365 42.886 42.510 0.018 0.000 2.633 109 c HN 1.078 nan 8.230 nan 0.000 0.620 110 S N 0.178 115.942 115.700 0.107 0.000 2.671 110 S HA 0.822 5.292 4.470 0.000 0.000 0.277 110 S C -1.164 173.507 174.600 0.118 0.000 1.165 110 S CA -0.673 57.615 58.200 0.146 0.000 0.822 110 S CB 0.910 64.232 63.200 0.202 0.000 1.150 110 S HN 0.824 nan 8.310 nan 0.000 0.479 111 c N 0.364 119.050 118.600 0.144 0.000 3.080 111 c HA 0.867 5.437 4.570 0.000 0.000 0.307 111 c C 0.663 174.878 174.090 0.207 0.000 1.311 111 c CA -0.548 55.767 56.329 -0.024 0.000 1.533 111 c CB 1.712 44.222 42.510 -0.000 0.000 1.970 111 c HN 1.025 nan 8.230 nan 0.000 0.467 112 T N 0.125 114.755 114.554 0.127 0.000 2.874 112 T HA 0.294 4.644 4.350 0.000 0.000 0.281 112 T C -0.122 174.757 174.700 0.299 0.000 0.994 112 T CA 0.055 62.353 62.100 0.331 0.000 1.015 112 T CB 0.664 69.701 68.868 0.280 0.000 1.028 112 T HN 0.769 nan 8.240 nan 0.000 0.523 113 E N 0.598 120.941 120.200 0.238 0.000 2.608 113 E HA 0.276 4.626 4.350 0.000 0.000 0.259 113 E C 1.219 177.933 176.600 0.191 0.000 0.951 113 E CA 1.757 58.261 56.400 0.175 0.000 0.945 113 E CB -0.471 29.302 29.700 0.122 0.000 0.916 113 E HN 0.945 nan 8.360 nan 0.000 0.477 114 G N 2.736 111.584 108.800 0.080 0.000 2.195 114 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 114 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 114 G C -0.330 174.382 174.900 -0.314 0.000 0.984 114 G CA 0.258 45.299 45.100 -0.098 0.000 0.633 114 G HN 0.455 nan 8.290 nan 0.000 0.525 115 Y N 0.375 120.679 120.300 0.008 0.000 2.562 115 Y HA 0.745 5.295 4.550 0.000 0.000 0.343 115 Y C 0.687 176.585 175.900 -0.003 0.000 1.025 115 Y CA -0.930 57.163 58.100 -0.010 0.000 1.082 115 Y CB 1.437 39.879 38.460 -0.031 0.000 1.264 115 Y HN 0.374 nan 8.280 nan 0.000 0.478 116 R N 1.406 121.987 120.500 0.135 0.000 2.670 116 R HA 0.641 4.981 4.340 0.000 0.000 0.289 116 R C -1.744 174.598 176.300 0.070 0.000 0.965 116 R CA -1.114 55.034 56.100 0.079 0.000 0.899 116 R CB 1.513 31.835 30.300 0.036 0.000 1.173 116 R HN 0.592 nan 8.270 nan 0.000 0.456 117 L N 2.740 123.994 121.223 0.052 0.000 2.534 117 L HA 0.229 4.569 4.340 0.000 0.000 0.271 117 L C 0.098 176.982 176.870 0.023 0.000 1.178 117 L CA 0.635 55.494 54.840 0.032 0.000 0.907 117 L CB 0.419 42.497 42.059 0.030 0.000 1.164 117 L HN 0.927 nan 8.230 nan 0.000 0.482 118 A N 4.171 127.001 122.820 0.016 0.000 2.292 118 A HA 0.197 4.517 4.320 0.000 0.000 0.265 118 A C 1.167 178.756 177.584 0.008 0.000 1.133 118 A CA 0.292 52.336 52.037 0.011 0.000 0.807 118 A CB 0.034 19.038 19.000 0.007 0.000 1.102 118 A HN 0.856 nan 8.150 nan 0.000 0.502 119 E N 0.041 120.244 120.200 0.005 0.000 2.077 119 E HA -0.182 4.168 4.350 0.000 0.000 0.193 119 E C 1.533 178.135 176.600 0.003 0.000 0.989 119 E CA 2.082 58.484 56.400 0.004 0.000 0.800 119 E CB -0.565 29.136 29.700 0.002 0.000 0.746 119 E HN 0.777 nan 8.360 nan 0.000 0.452 120 N N 0.025 118.726 118.700 0.001 0.000 2.171 120 N HA -0.301 4.439 4.740 0.000 0.000 0.200 120 N C -0.000 175.511 175.510 0.001 0.000 0.991 120 N CA 1.486 54.535 53.050 -0.000 0.000 0.906 120 N CB -0.103 38.382 38.487 -0.003 0.000 1.060 120 N HN 0.181 nan 8.380 nan 0.000 0.510 121 Q N -2.101 117.700 119.800 0.003 0.000 2.493 121 Q HA -0.169 4.171 4.340 0.000 0.000 0.260 121 Q C 0.051 176.052 176.000 0.002 0.000 0.873 121 Q CA 0.928 56.735 55.803 0.006 0.000 1.150 121 Q CB -1.004 27.739 28.738 0.008 0.000 1.393 121 Q HN 0.529 nan 8.270 nan 0.000 0.607 122 K N -0.818 119.578 120.400 -0.005 0.000 2.494 122 K HA 0.223 4.543 4.320 0.000 0.000 0.201 122 K C 0.804 177.386 176.600 -0.030 0.000 1.338 122 K CA 0.410 56.689 56.287 -0.015 0.000 0.935 122 K CB 0.204 32.696 32.500 -0.014 0.000 1.514 122 K HN 0.062 nan 8.250 nan 0.000 0.490 123 S N 0.895 116.580 115.700 -0.024 0.000 2.632 123 S HA 0.247 4.717 4.470 0.000 0.000 0.267 123 S C 0.080 174.664 174.600 -0.026 0.000 1.276 123 S CA -0.477 57.704 58.200 -0.032 0.000 0.998 123 S CB 1.043 64.232 63.200 -0.018 0.000 0.953 123 S HN 0.221 nan 8.310 nan 0.000 0.547 124 c N 1.756 120.337 118.600 -0.033 0.000 2.301 124 c HA 0.532 5.102 4.570 0.000 0.000 0.323 124 c C 0.344 174.502 174.090 0.113 0.000 1.265 124 c CA -0.686 55.646 56.329 0.006 0.000 1.503 124 c CB -0.050 42.378 42.510 -0.137 0.000 2.195 124 c HN 0.910 nan 8.230 nan 0.000 0.477 125 E N 3.779 124.062 120.200 0.137 0.000 2.179 125 E HA 0.408 4.758 4.350 0.000 0.000 0.275 125 E C -2.498 174.155 176.600 0.089 0.000 0.945 125 E CA -1.881 54.585 56.400 0.109 0.000 0.792 125 E CB 1.352 31.075 29.700 0.038 0.000 1.125 125 E HN 0.364 nan 8.360 nan 0.000 0.397 126 P HA 0.014 nan 4.420 nan 0.000 0.264 126 P C -0.918 176.268 177.300 -0.190 0.000 1.193 126 P CA 0.316 63.243 63.100 -0.289 0.000 0.763 126 P CB 0.997 32.549 31.700 -0.247 0.000 0.810 127 A N 3.028 125.717 122.820 -0.218 0.000 2.564 127 A HA 0.457 4.777 4.320 0.000 0.000 0.279 127 A C 0.182 177.689 177.584 -0.129 0.000 1.232 127 A CA -0.072 51.889 52.037 -0.126 0.000 0.950 127 A CB -0.115 18.840 19.000 -0.074 0.000 1.138 127 A HN 0.418 nan 8.150 nan 0.000 0.526 128 V N -5.343 114.465 119.914 -0.177 0.000 3.216 128 V HA 0.575 4.695 4.120 0.000 0.000 0.302 128 V C -2.561 173.407 176.094 -0.209 0.000 1.286 128 V CA -1.495 60.717 62.300 -0.147 0.000 1.048 128 V CB 0.935 32.693 31.823 -0.107 0.000 1.081 128 V HN 0.013 nan 8.190 nan 0.000 0.442 129 P HA 0.137 nan 4.420 nan 0.000 0.217 129 P C -0.078 176.715 177.300 -0.845 0.000 1.150 129 P CA 1.411 64.209 63.100 -0.502 0.000 0.832 129 P CB -0.034 31.412 31.700 -0.424 0.000 0.787 130 F N 0.624 120.537 119.950 -0.062 0.000 2.686 130 F HA 0.328 4.855 4.527 0.000 0.000 0.365 130 F C -2.149 173.610 175.800 -0.068 0.000 1.196 130 F CA -2.138 55.831 58.000 -0.051 0.000 1.198 130 F CB 0.702 39.686 39.000 -0.027 0.000 1.454 130 F HN -0.146 nan 8.300 nan 0.000 0.539 131 P HA 0.175 nan 4.420 nan 0.000 0.277 131 P C -0.023 177.311 177.300 0.056 0.000 1.240 131 P CA -0.423 62.602 63.100 -0.125 0.000 0.798 131 P CB 1.052 32.434 31.700 -0.530 0.000 0.979 132 C N -0.033 119.343 119.300 0.127 0.000 2.641 132 C HA 0.472 4.932 4.460 0.000 0.000 0.412 132 C C 1.559 176.683 174.990 0.223 0.000 1.312 132 C CA 0.513 59.638 59.018 0.177 0.000 1.838 132 C CB -1.390 26.458 27.740 0.180 0.000 2.682 132 C HN 1.034 nan 8.230 nan 0.000 0.627 133 G N 2.511 111.397 108.800 0.144 0.000 2.153 133 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 133 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 133 G C -0.109 174.858 174.900 0.111 0.000 0.994 133 G CA 0.670 45.837 45.100 0.112 0.000 0.698 133 G HN 1.161 nan 8.290 nan 0.000 0.521 134 R N -0.583 119.996 120.500 0.131 0.000 2.562 134 R HA 0.646 4.986 4.340 0.000 0.000 0.298 134 R C -0.070 176.286 176.300 0.094 0.000 0.961 134 R CA -0.531 55.639 56.100 0.116 0.000 0.881 134 R CB 1.799 32.185 30.300 0.144 0.000 1.159 134 R HN 0.153 nan 8.270 nan 0.000 0.450 135 V N 3.488 123.446 119.914 0.072 0.000 2.432 135 V HA 0.252 4.372 4.120 0.000 0.000 0.275 135 V C 0.616 176.751 176.094 0.068 0.000 1.043 135 V CA 0.253 62.590 62.300 0.063 0.000 0.925 135 V CB 1.433 33.283 31.823 0.044 0.000 0.985 135 V HN 1.044 nan 8.190 nan 0.000 0.466 136 S N 2.540 118.290 115.700 0.084 0.000 2.733 136 S HA 0.216 4.686 4.470 0.000 0.000 0.247 136 S C 0.116 174.765 174.600 0.082 0.000 1.043 136 S CA -0.232 58.023 58.200 0.092 0.000 1.066 136 S CB 0.415 63.706 63.200 0.151 0.000 1.045 136 S HN 0.334 nan 8.310 nan 0.000 0.586 137 V N 4.027 123.980 119.914 0.065 0.000 2.775 137 V HA 0.404 4.524 4.120 0.000 0.000 0.299 137 V C 0.812 176.927 176.094 0.035 0.000 1.062 137 V CA -0.219 62.109 62.300 0.047 0.000 1.063 137 V CB 1.252 33.094 31.823 0.032 0.000 0.994 137 V HN 0.660 nan 8.190 nan 0.000 0.483 138 S N 4.260 119.977 115.700 0.029 0.000 2.466 138 S HA 0.073 4.543 4.470 0.000 0.000 0.286 138 S C 0.635 175.246 174.600 0.018 0.000 1.221 138 S CA -0.401 57.811 58.200 0.021 0.000 1.091 138 S CB 0.719 63.930 63.200 0.018 0.000 0.956 138 S HN 0.693 nan 8.310 nan 0.000 0.501 139 Q N 2.361 122.171 119.800 0.017 0.000 2.212 139 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 139 Q C 0.823 176.829 176.000 0.011 0.000 0.950 139 Q CA 0.989 56.800 55.803 0.014 0.000 0.863 139 Q CB -0.548 28.198 28.738 0.015 0.000 0.944 139 Q HN 0.970 nan 8.270 nan 0.000 0.465 140 T N -1.183 113.378 114.554 0.011 0.000 2.727 140 T HA 0.386 4.736 4.350 0.000 0.000 0.295 140 T C 0.527 175.232 174.700 0.008 0.000 0.915 140 T CA -0.119 61.986 62.100 0.008 0.000 1.066 140 T CB 1.574 70.446 68.868 0.008 0.000 0.891 140 T HN -0.038 nan 8.240 nan 0.000 0.516 141 S N 2.993 118.697 115.700 0.007 0.000 3.248 141 S HA 0.690 5.161 4.470 0.000 0.000 0.173 141 S C -0.940 173.664 174.600 0.005 0.000 0.749 141 S CA -0.083 58.121 58.200 0.006 0.000 0.898 141 S CB 0.104 63.308 63.200 0.006 0.000 1.027 141 S HN 0.797 nan 8.310 nan 0.000 0.781 142 K N 0.000 120.403 120.400 0.005 0.000 2.780 142 K HA 0.000 4.320 4.320 0.000 0.000 0.191 142 K CA 0.000 56.289 56.287 0.004 0.000 0.838 142 K CB 0.000 32.502 32.500 0.004 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543