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 1w8b_1_L DATA FIRST_RESID 88 DATA SEQUENCE QLIcVNENGG cEQYcSDHTG TKRScRcHEG YSLLADGVSc TPTVEYPCGK DATA SEQUENCE IPILEK 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 88 Q HA 0.000 nan 4.340 nan 0.000 0.214 88 Q C 0.000 176.005 176.000 0.009 0.000 1.003 88 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 88 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 89 L N 2.485 123.715 121.223 0.012 0.000 2.399 89 L HA 0.446 4.786 4.340 -0.000 0.000 0.257 89 L C -0.740 176.140 176.870 0.016 0.000 1.236 89 L CA -0.215 54.635 54.840 0.016 0.000 1.144 89 L CB -0.724 41.348 42.059 0.022 0.000 1.379 89 L HN 0.444 nan 8.230 nan 0.000 0.414 90 I N -3.330 117.245 120.570 0.008 0.000 2.686 90 I HA 0.277 4.447 4.170 -0.000 0.000 0.295 90 I C 0.996 177.110 176.117 -0.004 0.000 1.114 90 I CA -0.948 60.352 61.300 0.000 0.000 1.038 90 I CB 1.709 39.708 38.000 -0.002 0.000 1.238 90 I HN 0.058 nan 8.210 nan 0.000 0.420 91 c N 2.475 121.066 118.600 -0.015 0.000 2.403 91 c HA -0.121 4.449 4.570 -0.000 0.000 0.279 91 c C 2.597 176.683 174.090 -0.007 0.000 1.269 91 c CA 1.004 57.326 56.329 -0.012 0.000 1.774 91 c CB -1.009 41.485 42.510 -0.026 0.000 1.993 91 c HN 0.788 nan 8.230 nan 0.000 0.496 92 V N 0.690 120.599 119.914 -0.010 0.000 2.515 92 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 92 V C 1.033 177.125 176.094 -0.003 0.000 1.058 92 V CA 1.476 63.772 62.300 -0.007 0.000 1.064 92 V CB -0.902 30.916 31.823 -0.008 0.000 0.675 92 V HN 0.682 nan 8.190 nan 0.000 0.461 93 N N 1.571 120.269 118.700 -0.002 0.000 2.402 93 N HA 0.006 4.746 4.740 -0.000 0.000 0.259 93 N C -0.086 175.425 175.510 0.001 0.000 1.167 93 N CA -0.082 52.968 53.050 -0.000 0.000 0.949 93 N CB -0.026 38.462 38.487 0.001 0.000 1.212 93 N HN 0.246 nan 8.380 nan 0.000 0.493 94 E N 2.265 122.465 120.200 0.000 0.000 2.269 94 E HA -0.351 3.999 4.350 -0.000 0.000 0.223 94 E C -0.028 176.573 176.600 0.001 0.000 1.244 94 E CA 0.564 56.964 56.400 -0.000 0.000 0.713 94 E CB -1.737 27.963 29.700 -0.001 0.000 1.178 94 E HN 0.941 nan 8.360 nan 0.000 0.370 95 N N -0.812 117.891 118.700 0.004 0.000 2.681 95 N HA -0.285 4.455 4.740 -0.000 0.000 0.250 95 N C 0.764 176.280 175.510 0.010 0.000 1.133 95 N CA 2.509 55.565 53.050 0.009 0.000 0.732 95 N CB -1.160 37.334 38.487 0.011 0.000 1.107 95 N HN 0.932 nan 8.380 nan 0.000 0.559 96 G N -2.064 106.740 108.800 0.006 0.000 2.155 96 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.257 96 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.257 96 G C 1.571 176.476 174.900 0.009 0.000 0.983 96 G CA 1.018 46.123 45.100 0.008 0.000 0.676 96 G HN 1.726 nan 8.290 nan 0.000 0.528 97 G N -2.245 106.558 108.800 0.005 0.000 2.184 97 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 97 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 97 G C 0.781 175.682 174.900 0.001 0.000 0.975 97 G CA 0.793 45.894 45.100 0.003 0.000 0.642 97 G HN 1.609 nan 8.290 nan 0.000 0.536 98 c N 0.481 119.084 118.600 0.004 0.000 2.652 98 c HA 0.430 5.000 4.570 -0.000 0.000 0.412 98 c C 1.937 176.014 174.090 -0.022 0.000 1.294 98 c CA 0.308 56.637 56.329 0.000 0.000 2.127 98 c CB 1.231 43.751 42.510 0.018 0.000 2.691 98 c HN 0.600 nan 8.230 nan 0.000 0.615 99 E N 0.552 120.726 120.200 -0.043 0.000 2.046 99 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 99 E C 1.462 177.983 176.600 -0.132 0.000 0.982 99 E CA 1.387 57.741 56.400 -0.078 0.000 0.800 99 E CB 0.247 29.897 29.700 -0.083 0.000 0.756 99 E HN 0.752 nan 8.360 nan 0.000 0.449 100 Q N -1.396 118.303 119.800 -0.169 0.000 2.451 100 Q HA 0.180 4.520 4.340 -0.000 0.000 0.189 100 Q C -0.070 175.833 176.000 -0.161 0.000 0.862 100 Q CA -0.198 55.418 55.803 -0.312 0.000 0.786 100 Q CB 0.419 28.828 28.738 -0.547 0.000 1.295 100 Q HN 0.135 nan 8.270 nan 0.000 0.580 101 Y N -0.114 120.177 120.300 -0.015 0.000 2.334 101 Y HA 0.377 4.927 4.550 -0.000 0.000 0.328 101 Y C -0.320 175.577 175.900 -0.004 0.000 1.130 101 Y CA -1.160 56.939 58.100 -0.001 0.000 1.163 101 Y CB 1.548 40.019 38.460 0.017 0.000 1.207 101 Y HN 0.267 nan 8.280 nan 0.000 0.471 102 c N 1.994 120.697 118.600 0.171 0.000 2.507 102 c HA 0.739 5.309 4.570 -0.000 0.000 0.319 102 c C -0.625 173.472 174.090 0.012 0.000 1.208 102 c CA -0.230 56.142 56.329 0.070 0.000 1.619 102 c CB 0.673 43.207 42.510 0.040 0.000 2.230 102 c HN 0.831 nan 8.230 nan 0.000 0.492 103 S N 3.686 119.366 115.700 -0.033 0.000 2.594 103 S HA 0.450 4.920 4.470 -0.000 0.000 0.296 103 S C -1.362 173.011 174.600 -0.378 0.000 1.124 103 S CA -0.413 57.690 58.200 -0.161 0.000 1.011 103 S CB 1.118 64.259 63.200 -0.098 0.000 1.016 103 S HN 0.816 nan 8.310 nan 0.000 0.485 104 D N 2.391 122.545 120.400 -0.410 0.000 2.175 104 D HA 0.403 5.043 4.640 -0.000 0.000 0.248 104 D C -0.423 175.490 176.300 -0.645 0.000 1.047 104 D CA -0.093 53.662 54.000 -0.407 0.000 0.883 104 D CB 0.829 41.526 40.800 -0.172 0.000 1.180 104 D HN 0.565 nan 8.370 nan 0.000 0.438 105 H N -0.445 118.627 119.070 0.004 0.000 2.821 105 H HA 0.141 4.697 4.556 -0.000 0.000 0.373 105 H C 0.973 176.302 175.328 0.002 0.000 1.165 105 H CA -0.543 55.507 56.048 0.003 0.000 1.154 105 H CB 1.783 31.547 29.762 0.004 0.000 1.765 105 H HN 0.340 nan 8.280 nan 0.000 0.549 106 T N 0.359 114.983 114.554 0.116 0.000 2.737 106 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 106 T C 1.812 176.542 174.700 0.051 0.000 1.038 106 T CA 1.706 63.841 62.100 0.058 0.000 1.144 106 T CB -0.507 68.384 68.868 0.039 0.000 0.866 106 T HN 0.695 nan 8.240 nan 0.000 0.434 107 G N 0.038 108.872 108.800 0.055 0.000 2.719 107 G HA2 0.246 4.206 3.960 -0.000 0.000 0.211 107 G HA3 0.246 4.206 3.960 -0.000 0.000 0.211 107 G C 0.839 175.763 174.900 0.040 0.000 1.140 107 G CA 0.730 45.852 45.100 0.037 0.000 0.790 107 G HN 0.717 nan 8.290 nan 0.000 0.529 108 T N -0.678 113.912 114.554 0.060 0.000 2.938 108 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 108 T C 0.041 174.797 174.700 0.093 0.000 1.028 108 T CA -0.710 61.422 62.100 0.054 0.000 1.005 108 T CB 1.611 70.488 68.868 0.014 0.000 1.157 108 T HN 0.161 nan 8.240 nan 0.000 0.550 109 K N 1.539 121.985 120.400 0.077 0.000 2.414 109 K HA 0.130 4.450 4.320 -0.000 0.000 0.272 109 K C 0.372 177.069 176.600 0.162 0.000 0.993 109 K CA -0.527 55.812 56.287 0.087 0.000 0.964 109 K CB 0.436 32.968 32.500 0.054 0.000 0.925 109 K HN 0.776 nan 8.250 nan 0.000 0.487 110 R N 1.329 121.898 120.500 0.115 0.000 2.697 110 R HA 0.015 4.355 4.340 -0.000 0.000 0.265 110 R C -0.605 175.787 176.300 0.153 0.000 1.009 110 R CA 0.168 56.329 56.100 0.102 0.000 1.099 110 R CB 0.235 30.548 30.300 0.023 0.000 0.965 110 R HN 0.664 nan 8.270 nan 0.000 0.428 111 S N 1.333 117.155 115.700 0.202 0.000 2.532 111 S HA 0.603 5.073 4.470 -0.000 0.000 0.301 111 S C -0.248 174.420 174.600 0.113 0.000 1.083 111 S CA -1.046 57.266 58.200 0.187 0.000 1.025 111 S CB 1.150 64.521 63.200 0.285 0.000 1.056 111 S HN 0.681 nan 8.310 nan 0.000 0.494 112 c N 1.760 120.413 118.600 0.088 0.000 2.335 112 c HA 0.840 5.410 4.570 -0.000 0.000 0.363 112 c C 0.754 174.898 174.090 0.090 0.000 1.198 112 c CA -0.674 55.700 56.329 0.075 0.000 2.279 112 c CB 0.561 43.100 42.510 0.048 0.000 2.334 112 c HN 1.004 nan 8.230 nan 0.000 0.559 113 R N -0.511 120.051 120.500 0.104 0.000 2.781 113 R HA 0.695 5.035 4.340 -0.000 0.000 0.268 113 R C -1.714 174.645 176.300 0.099 0.000 1.047 113 R CA -0.491 55.685 56.100 0.126 0.000 0.925 113 R CB 1.206 31.614 30.300 0.179 0.000 1.246 113 R HN 0.720 nan 8.270 nan 0.000 0.456 114 c N -0.518 118.150 118.600 0.114 0.000 2.971 114 c HA 0.450 5.020 4.570 -0.000 0.000 0.310 114 c C -0.200 173.968 174.090 0.130 0.000 1.285 114 c CA -0.799 55.548 56.329 0.031 0.000 1.593 114 c CB 1.397 43.954 42.510 0.079 0.000 2.076 114 c HN 0.829 nan 8.230 nan 0.000 0.472 115 H N 0.421 119.434 119.070 -0.096 0.000 2.603 115 H HA 0.304 4.860 4.556 0.000 0.000 0.370 115 H C 0.048 175.521 175.328 0.241 0.000 1.225 115 H CA 0.367 56.473 56.048 0.097 0.000 1.410 115 H CB 0.613 30.308 29.762 -0.113 0.000 1.495 115 H HN 0.609 nan 8.280 nan 0.000 0.602 116 E N 1.220 121.342 120.200 -0.130 0.000 2.765 116 E HA 0.062 4.412 4.350 -0.000 0.000 0.256 116 E C 1.126 177.854 176.600 0.214 0.000 0.935 116 E CA 1.751 58.171 56.400 0.034 0.000 0.954 116 E CB -0.191 29.484 29.700 -0.042 0.000 0.908 116 E HN 0.868 nan 8.360 nan 0.000 0.500 117 G N 1.946 110.808 108.800 0.104 0.000 2.199 117 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 117 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 117 G C -0.275 174.547 174.900 -0.131 0.000 0.982 117 G CA 0.145 45.239 45.100 -0.010 0.000 0.632 117 G HN 0.450 nan 8.290 nan 0.000 0.529 118 Y N 0.881 121.215 120.300 0.057 0.000 2.528 118 Y HA 0.677 5.227 4.550 -0.000 0.000 0.335 118 Y C 0.646 176.561 175.900 0.024 0.000 1.093 118 Y CA -0.127 57.992 58.100 0.031 0.000 1.134 118 Y CB 2.270 40.744 38.460 0.022 0.000 1.253 118 Y HN 0.508 nan 8.280 nan 0.000 0.478 119 S N 1.543 117.349 115.700 0.177 0.000 2.588 119 S HA 0.576 5.045 4.470 -0.000 0.000 0.275 119 S C -1.600 173.054 174.600 0.091 0.000 1.130 119 S CA -0.865 57.401 58.200 0.111 0.000 0.855 119 S CB 1.379 64.619 63.200 0.067 0.000 1.116 119 S HN 0.598 nan 8.310 nan 0.000 0.472 120 L N 2.200 123.464 121.223 0.067 0.000 2.461 120 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 120 L C -0.368 176.526 176.870 0.040 0.000 1.197 120 L CA 0.057 54.927 54.840 0.050 0.000 0.836 120 L CB 0.078 42.164 42.059 0.045 0.000 1.105 120 L HN 0.794 nan 8.230 nan 0.000 0.477 121 L N 3.177 124.419 121.223 0.033 0.000 2.440 121 L HA 0.438 4.778 4.340 -0.000 0.000 0.262 121 L C 1.469 178.351 176.870 0.020 0.000 1.072 121 L CA -0.212 54.644 54.840 0.025 0.000 0.798 121 L CB 0.799 42.873 42.059 0.023 0.000 1.307 121 L HN 0.783 nan 8.230 nan 0.000 0.475 122 A N 0.007 122.836 122.820 0.016 0.000 2.067 122 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 122 A C 1.467 179.059 177.584 0.012 0.000 1.158 122 A CA 1.584 53.629 52.037 0.013 0.000 0.661 122 A CB -0.769 18.237 19.000 0.010 0.000 0.801 122 A HN 0.906 nan 8.150 nan 0.000 0.452 123 D N -1.853 118.555 120.400 0.012 0.000 2.363 123 D HA 0.216 4.856 4.640 -0.000 0.000 0.220 123 D C 1.257 177.565 176.300 0.014 0.000 0.994 123 D CA 0.871 54.878 54.000 0.011 0.000 0.890 123 D CB -0.777 40.029 40.800 0.009 0.000 0.906 123 D HN 0.683 nan 8.370 nan 0.000 0.530 124 G N -0.170 108.641 108.800 0.017 0.000 2.168 124 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 124 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 124 G C 0.944 175.858 174.900 0.023 0.000 0.997 124 G CA 1.237 46.350 45.100 0.022 0.000 0.708 124 G HN 0.959 nan 8.290 nan 0.000 0.520 125 V N -4.624 115.299 119.914 0.016 0.000 3.350 125 V HA 0.543 4.663 4.120 -0.000 0.000 0.246 125 V C 1.084 177.177 176.094 -0.002 0.000 1.363 125 V CA 1.165 63.471 62.300 0.010 0.000 1.162 125 V CB 0.422 32.249 31.823 0.006 0.000 0.947 125 V HN 0.398 nan 8.190 nan 0.000 0.454 126 S N 0.519 116.220 115.700 0.002 0.000 2.616 126 S HA 0.632 5.101 4.470 -0.000 0.000 0.277 126 S C -0.180 174.425 174.600 0.009 0.000 1.234 126 S CA -0.238 57.959 58.200 -0.003 0.000 1.028 126 S CB 1.475 64.678 63.200 0.005 0.000 0.988 126 S HN 0.644 nan 8.310 nan 0.000 0.522 127 c N 1.132 119.736 118.600 0.005 0.000 2.486 127 c HA 0.919 5.489 4.570 -0.000 0.000 0.348 127 c C 0.664 174.843 174.090 0.148 0.000 1.203 127 c CA -0.547 55.821 56.329 0.064 0.000 1.911 127 c CB 1.500 44.005 42.510 -0.008 0.000 2.340 127 c HN 0.834 nan 8.230 nan 0.000 0.511 128 T N 1.556 116.239 114.554 0.215 0.000 2.993 128 T HA 0.503 4.853 4.350 -0.000 0.000 0.312 128 T C -3.069 171.678 174.700 0.077 0.000 1.115 128 T CA -0.882 61.308 62.100 0.150 0.000 1.027 128 T CB 1.540 70.445 68.868 0.062 0.000 1.116 128 T HN 0.401 nan 8.240 nan 0.000 0.464 129 P HA 0.207 nan 4.420 nan 0.000 0.271 129 P C 0.549 177.745 177.300 -0.172 0.000 1.220 129 P CA -0.124 62.777 63.100 -0.331 0.000 0.768 129 P CB 0.500 32.004 31.700 -0.327 0.000 0.848 130 T N -0.834 113.621 114.554 -0.164 0.000 3.145 130 T HA 0.363 4.713 4.350 -0.000 0.000 0.255 130 T C 0.396 175.036 174.700 -0.100 0.000 1.039 130 T CA -0.250 61.795 62.100 -0.091 0.000 0.928 130 T CB -0.739 68.102 68.868 -0.045 0.000 1.029 130 T HN 0.252 nan 8.240 nan 0.000 0.554 131 V N -3.300 116.527 119.914 -0.146 0.000 3.160 131 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 131 V C 1.010 177.000 176.094 -0.174 0.000 1.181 131 V CA -1.092 61.131 62.300 -0.128 0.000 1.047 131 V CB 1.973 33.740 31.823 -0.093 0.000 1.068 131 V HN 0.071 nan 8.190 nan 0.000 0.441 132 E N -0.279 119.801 120.200 -0.200 0.000 2.072 132 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 132 E C -0.334 175.951 176.600 -0.524 0.000 0.982 132 E CA 1.219 57.385 56.400 -0.390 0.000 0.803 132 E CB 0.142 29.560 29.700 -0.471 0.000 0.755 132 E HN 0.746 nan 8.360 nan 0.000 0.453 133 Y N 1.188 121.454 120.300 -0.057 0.000 2.658 133 Y HA 0.291 4.841 4.550 -0.000 0.000 0.362 133 Y C -2.147 173.716 175.900 -0.062 0.000 1.017 133 Y CA -2.771 55.300 58.100 -0.048 0.000 1.134 133 Y CB 0.734 39.180 38.460 -0.024 0.000 1.144 133 Y HN 0.046 nan 8.280 nan 0.000 0.655 134 P HA 0.124 nan 4.420 nan 0.000 0.271 134 P C 0.185 177.525 177.300 0.066 0.000 1.218 134 P CA -0.267 62.776 63.100 -0.095 0.000 0.780 134 P CB 1.064 32.450 31.700 -0.524 0.000 0.901 135 C N -0.294 119.090 119.300 0.140 0.000 2.703 135 C HA 0.550 5.010 4.460 -0.000 0.000 0.411 135 C C 1.634 176.705 174.990 0.135 0.000 1.290 135 C CA 0.480 59.577 59.018 0.131 0.000 2.054 135 C CB -1.019 26.796 27.740 0.125 0.000 2.732 135 C HN 1.011 nan 8.230 nan 0.000 0.650 136 G N 1.481 110.319 108.800 0.065 0.000 2.155 136 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.257 136 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.257 136 G C -0.163 174.775 174.900 0.063 0.000 0.983 136 G CA 0.507 45.627 45.100 0.033 0.000 0.676 136 G HN 0.887 nan 8.290 nan 0.000 0.528 137 K N -0.036 120.421 120.400 0.095 0.000 2.345 137 K HA 0.580 4.900 4.320 -0.000 0.000 0.255 137 K C -0.064 176.581 176.600 0.075 0.000 0.934 137 K CA -0.825 55.517 56.287 0.093 0.000 0.801 137 K CB 1.872 34.445 32.500 0.122 0.000 1.137 137 K HN 0.197 nan 8.250 nan 0.000 0.424 138 I N 5.468 126.071 120.570 0.056 0.000 2.291 138 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 138 I C -1.447 174.706 176.117 0.061 0.000 1.050 138 I CA -2.068 59.259 61.300 0.045 0.000 1.245 138 I CB 1.133 39.148 38.000 0.026 0.000 1.405 138 I HN 0.301 nan 8.210 nan 0.000 0.478 139 P HA -0.238 nan 4.420 nan 0.000 0.214 139 P C 1.772 179.117 177.300 0.075 0.000 1.169 139 P CA 1.659 64.833 63.100 0.124 0.000 0.908 139 P CB 0.016 31.833 31.700 0.195 0.000 0.791 140 I N -3.822 116.780 120.570 0.053 0.000 2.454 140 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 140 I C 1.735 177.869 176.117 0.028 0.000 1.156 140 I CA 1.640 62.962 61.300 0.036 0.000 1.433 140 I CB -1.041 36.973 38.000 0.023 0.000 1.082 140 I HN -0.144 nan 8.210 nan 0.000 0.432 141 L N 1.273 122.512 121.223 0.027 0.000 2.627 141 L HA 0.143 4.483 4.340 -0.000 0.000 0.233 141 L C 1.329 178.213 176.870 0.022 0.000 1.144 141 L CA 0.253 55.106 54.840 0.021 0.000 0.892 141 L CB -0.513 41.557 42.059 0.018 0.000 1.039 141 L HN 0.591 nan 8.230 nan 0.000 0.442 142 E N -1.299 118.918 120.200 0.027 0.000 4.510 142 E HA 0.669 5.019 4.350 -0.000 0.000 0.137 142 E C -0.206 176.407 176.600 0.021 0.000 1.210 142 E CA -0.409 56.005 56.400 0.023 0.000 0.746 142 E CB 0.790 30.505 29.700 0.026 0.000 2.029 142 E HN -0.171 nan 8.360 nan 0.000 0.467 143 K N 0.000 120.411 120.400 0.018 0.000 0.000 143 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 143 K CA 0.000 nan 56.287 nan 0.000 0.000 143 K CB 0.000 nan 32.500 nan 0.000 0.000 143 K HN 0.000 nan 8.250 nan 0.000 0.000