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 1du0_1_B DATA FIRST_RESID 103 DATA SEQUENCE RPRTAFSSEQ LARLKREFNE NRYLTERRRQ QLSSELGLNE AQIKIWFANK DATA SEQUENCE RAKIKK 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 103 R HA 0.000 nan 4.340 nan 0.000 0.208 103 R C 0.000 176.303 176.300 0.005 0.000 0.893 103 R CA 0.000 56.107 56.100 0.012 0.000 0.921 103 R CB 0.000 30.314 30.300 0.023 0.000 0.687 104 P HA 0.296 nan 4.420 nan 0.000 0.269 104 P C -0.616 176.667 177.300 -0.027 0.000 1.209 104 P CA -0.402 62.688 63.100 -0.017 0.000 0.776 104 P CB 0.584 32.269 31.700 -0.025 0.000 0.876 105 R N 0.421 120.900 120.500 -0.035 0.000 2.577 105 R HA 0.630 4.970 4.340 0.000 0.000 0.269 105 R C 0.119 176.353 176.300 -0.111 0.000 1.084 105 R CA -0.245 55.824 56.100 -0.052 0.000 1.163 105 R CB 0.859 31.139 30.300 -0.034 0.000 1.100 105 R HN 0.477 nan 8.270 nan 0.000 0.547 106 T N -0.443 113.988 114.554 -0.204 0.000 2.923 106 T HA 0.529 4.880 4.350 0.000 0.000 0.311 106 T C -1.580 172.849 174.700 -0.452 0.000 1.183 106 T CA -0.560 61.352 62.100 -0.314 0.000 1.020 106 T CB 1.477 70.116 68.868 -0.382 0.000 1.165 106 T HN 0.636 nan 8.240 nan 0.000 0.482 107 A N 3.618 126.248 122.820 -0.316 0.000 2.301 107 A HA 0.745 5.065 4.320 0.000 0.000 0.298 107 A C -0.679 176.739 177.584 -0.276 0.000 1.185 107 A CA -0.455 51.450 52.037 -0.221 0.000 0.830 107 A CB -0.089 18.861 19.000 -0.083 0.000 1.112 107 A HN 0.711 nan 8.150 nan 0.000 0.508 108 F N 2.193 122.142 119.950 -0.003 0.000 2.410 108 F HA 0.343 4.870 4.527 0.000 0.000 0.348 108 F C 1.471 177.249 175.800 -0.037 0.000 1.106 108 F CA 0.096 58.074 58.000 -0.037 0.000 1.163 108 F CB 1.380 40.334 39.000 -0.078 0.000 1.129 108 F HN 0.678 nan 8.300 nan 0.000 0.516 109 S N 0.826 116.601 115.700 0.126 0.000 2.576 109 S HA 0.009 4.479 4.470 0.000 0.000 0.272 109 S C 1.305 175.937 174.600 0.053 0.000 1.352 109 S CA -0.235 58.002 58.200 0.061 0.000 1.021 109 S CB 1.064 64.284 63.200 0.033 0.000 0.887 109 S HN 0.789 nan 8.310 nan 0.000 0.542 110 S N 0.321 116.037 115.700 0.028 0.000 2.399 110 S HA -0.143 4.327 4.470 0.000 0.000 0.231 110 S C 1.560 176.152 174.600 -0.014 0.000 1.022 110 S CA 0.935 59.142 58.200 0.010 0.000 0.983 110 S CB -0.623 62.583 63.200 0.009 0.000 0.803 110 S HN 0.761 nan 8.310 nan 0.000 0.480 111 E N 1.653 121.846 120.200 -0.012 0.000 2.106 111 E HA -0.103 4.247 4.350 0.000 0.000 0.192 111 E C 2.213 178.780 176.600 -0.055 0.000 0.984 111 E CA 1.122 57.507 56.400 -0.026 0.000 0.806 111 E CB -0.320 29.371 29.700 -0.015 0.000 0.750 111 E HN 0.766 nan 8.360 nan 0.000 0.458 112 Q N -0.094 119.676 119.800 -0.050 0.000 2.016 112 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 112 Q C 2.521 178.360 176.000 -0.268 0.000 0.978 112 Q CA 1.101 56.838 55.803 -0.110 0.000 0.833 112 Q CB -0.095 28.643 28.738 0.001 0.000 0.895 112 Q HN 0.258 nan 8.270 nan 0.000 0.427 113 L N 0.244 121.325 121.223 -0.237 0.000 2.131 113 L HA -0.204 4.137 4.340 0.000 0.000 0.210 113 L C 2.470 179.200 176.870 -0.233 0.000 1.092 113 L CA 0.847 55.495 54.840 -0.320 0.000 0.759 113 L CB -0.601 41.388 42.059 -0.116 0.000 0.903 113 L HN 0.244 nan 8.230 nan 0.000 0.435 114 A N -0.068 122.672 122.820 -0.134 0.000 1.858 114 A HA -0.175 4.146 4.320 0.000 0.000 0.216 114 A C 2.387 179.912 177.584 -0.099 0.000 1.190 114 A CA 1.244 53.231 52.037 -0.084 0.000 0.617 114 A CB -0.384 18.587 19.000 -0.049 0.000 0.827 114 A HN 0.236 nan 8.150 nan 0.000 0.443 115 R N -0.398 120.030 120.500 -0.121 0.000 2.115 115 R HA 0.004 4.344 4.340 0.000 0.000 0.230 115 R C 2.055 178.272 176.300 -0.138 0.000 1.111 115 R CA 0.997 57.037 56.100 -0.100 0.000 0.976 115 R CB -0.827 29.422 30.300 -0.086 0.000 0.870 115 R HN 0.585 nan 8.270 nan 0.000 0.445 116 L N 0.510 121.534 121.223 -0.331 0.000 2.072 116 L HA -0.136 4.204 4.340 0.000 0.000 0.205 116 L C 2.301 178.991 176.870 -0.300 0.000 1.079 116 L CA 1.390 55.900 54.840 -0.549 0.000 0.752 116 L CB -0.315 40.834 42.059 -1.517 0.000 0.906 116 L HN 0.116 nan 8.230 nan 0.000 0.436 117 K N -0.315 119.982 120.400 -0.172 0.000 2.148 117 K HA -0.168 4.152 4.320 0.000 0.000 0.204 117 K C 2.199 178.870 176.600 0.117 0.000 1.050 117 K CA 0.822 57.158 56.287 0.082 0.000 0.942 117 K CB -0.085 32.448 32.500 0.054 0.000 0.724 117 K HN 0.178 nan 8.250 nan 0.000 0.446 118 R N 1.325 121.855 120.500 0.051 0.000 2.075 118 R HA -0.167 4.173 4.340 0.000 0.000 0.232 118 R C 1.934 178.302 176.300 0.112 0.000 1.126 118 R CA 1.606 57.746 56.100 0.066 0.000 0.963 118 R CB 0.046 30.363 30.300 0.028 0.000 0.858 118 R HN 0.010 nan 8.270 nan 0.000 0.435 119 E N -0.130 120.156 120.200 0.143 0.000 2.072 119 E HA -0.160 4.190 4.350 0.000 0.000 0.191 119 E C 1.502 178.302 176.600 0.334 0.000 0.985 119 E CA 1.169 57.705 56.400 0.227 0.000 0.801 119 E CB -0.300 29.574 29.700 0.290 0.000 0.750 119 E HN 0.377 nan 8.360 nan 0.000 0.452 120 F N 0.644 120.696 119.950 0.170 0.000 2.365 120 F HA -0.096 4.432 4.527 0.000 0.000 0.300 120 F C 1.869 177.712 175.800 0.072 0.000 1.090 120 F CA 1.362 59.426 58.000 0.108 0.000 1.408 120 F CB -0.072 38.870 39.000 -0.095 0.000 1.060 120 F HN 0.067 nan 8.300 nan 0.000 0.534 121 N N -0.066 118.770 118.700 0.226 0.000 2.331 121 N HA -0.153 4.587 4.740 0.000 0.000 0.180 121 N C 1.648 177.178 175.510 0.034 0.000 1.019 121 N CA 1.282 54.402 53.050 0.117 0.000 0.881 121 N CB -0.036 38.518 38.487 0.112 0.000 0.972 121 N HN 0.192 nan 8.380 nan 0.000 0.435 122 E N -0.503 119.727 120.200 0.049 0.000 2.102 122 E HA 0.068 4.418 4.350 0.000 0.000 0.190 122 E C -0.137 176.464 176.600 0.002 0.000 0.971 122 E CA 0.585 57.003 56.400 0.030 0.000 0.821 122 E CB -0.060 29.671 29.700 0.051 0.000 0.777 122 E HN 0.223 nan 8.360 nan 0.000 0.460 123 N N -0.188 118.513 118.700 0.001 0.000 2.503 123 N HA 0.137 4.877 4.740 0.000 0.000 0.287 123 N C -0.185 175.278 175.510 -0.079 0.000 1.096 123 N CA -0.173 52.868 53.050 -0.014 0.000 0.936 123 N CB 1.141 39.662 38.487 0.056 0.000 1.570 123 N HN -0.185 nan 8.380 nan 0.000 0.504 124 R N 1.620 121.923 120.500 -0.328 0.000 2.323 124 R HA 0.064 4.405 4.340 0.000 0.000 0.198 124 R C -0.303 175.814 176.300 -0.305 0.000 0.988 124 R CA 0.806 56.511 56.100 -0.658 0.000 1.041 124 R CB 0.052 29.814 30.300 -0.897 0.000 0.926 124 R HN 0.431 nan 8.270 nan 0.000 0.476 125 Y N -0.075 120.261 120.300 0.060 0.000 2.409 125 Y HA 0.386 4.936 4.550 0.000 0.000 0.343 125 Y C -0.158 175.653 175.900 -0.149 0.000 0.973 125 Y CA -0.856 57.239 58.100 -0.007 0.000 1.064 125 Y CB 1.629 40.077 38.460 -0.020 0.000 1.207 125 Y HN -0.158 nan 8.280 nan 0.000 0.452 126 L N 3.622 124.738 121.223 -0.178 0.000 2.322 126 L HA 0.495 4.835 4.340 0.000 0.000 0.281 126 L C 0.126 176.927 176.870 -0.114 0.000 1.014 126 L CA -0.711 53.955 54.840 -0.289 0.000 0.815 126 L CB 1.737 43.408 42.059 -0.647 0.000 1.247 126 L HN 0.816 nan 8.230 nan 0.000 0.421 127 T N -1.288 113.221 114.554 -0.076 0.000 2.849 127 T HA 0.098 4.448 4.350 0.000 0.000 0.284 127 T C 0.920 175.591 174.700 -0.049 0.000 1.004 127 T CA -0.587 61.487 62.100 -0.042 0.000 1.021 127 T CB 1.533 70.384 68.868 -0.028 0.000 1.013 127 T HN 0.576 nan 8.240 nan 0.000 0.527 128 E N 0.301 120.484 120.200 -0.029 0.000 2.077 128 E HA -0.171 4.180 4.350 0.000 0.000 0.193 128 E C 2.157 178.745 176.600 -0.020 0.000 0.989 128 E CA 0.944 57.331 56.400 -0.021 0.000 0.800 128 E CB -0.171 29.522 29.700 -0.010 0.000 0.746 128 E HN 0.638 nan 8.360 nan 0.000 0.452 129 R N 0.659 121.148 120.500 -0.018 0.000 2.092 129 R HA -0.125 4.216 4.340 0.000 0.000 0.231 129 R C 2.271 178.561 176.300 -0.017 0.000 1.119 129 R CA 1.355 57.447 56.100 -0.014 0.000 0.970 129 R CB -0.199 30.095 30.300 -0.011 0.000 0.864 129 R HN -0.047 nan 8.270 nan 0.000 0.440 130 R N 0.823 121.307 120.500 -0.026 0.000 2.115 130 R HA -0.020 4.321 4.340 0.000 0.000 0.226 130 R C 2.233 178.511 176.300 -0.037 0.000 1.100 130 R CA 1.503 57.586 56.100 -0.029 0.000 0.980 130 R CB -0.442 29.836 30.300 -0.036 0.000 0.875 130 R HN 0.134 nan 8.270 nan 0.000 0.445 131 R N -0.093 120.374 120.500 -0.054 0.000 2.148 131 R HA -0.082 4.258 4.340 0.000 0.000 0.227 131 R C 1.892 178.184 176.300 -0.014 0.000 1.103 131 R CA 1.562 57.633 56.100 -0.049 0.000 0.983 131 R CB 0.027 30.291 30.300 -0.059 0.000 0.874 131 R HN 0.391 nan 8.270 nan 0.000 0.451 132 Q N -0.204 119.590 119.800 -0.010 0.000 2.049 132 Q HA -0.165 4.176 4.340 0.000 0.000 0.198 132 Q C 2.158 178.159 176.000 0.001 0.000 0.971 132 Q CA 1.303 57.107 55.803 0.000 0.000 0.833 132 Q CB -0.022 28.716 28.738 -0.000 0.000 0.896 132 Q HN 0.480 nan 8.270 nan 0.000 0.434 133 Q N 0.551 120.349 119.800 -0.003 0.000 2.061 133 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 133 Q C 2.235 178.236 176.000 0.002 0.000 0.984 133 Q CA 1.154 56.957 55.803 -0.000 0.000 0.846 133 Q CB -0.138 28.599 28.738 -0.002 0.000 0.902 133 Q HN 0.383 nan 8.270 nan 0.000 0.421 134 L N 0.149 121.372 121.223 0.001 0.000 2.083 134 L HA -0.188 4.152 4.340 0.000 0.000 0.209 134 L C 2.712 179.586 176.870 0.007 0.000 1.083 134 L CA 1.144 55.986 54.840 0.004 0.000 0.752 134 L CB -0.543 41.522 42.059 0.009 0.000 0.899 134 L HN 0.272 nan 8.230 nan 0.000 0.433 135 S N -0.962 114.746 115.700 0.013 0.000 2.370 135 S HA -0.243 4.227 4.470 0.000 0.000 0.226 135 S C 2.266 176.876 174.600 0.017 0.000 1.033 135 S CA 1.980 60.194 58.200 0.023 0.000 1.011 135 S CB -0.193 63.023 63.200 0.026 0.000 0.852 135 S HN 0.412 nan 8.310 nan 0.000 0.457 136 S N 0.295 116.001 115.700 0.011 0.000 2.387 136 S HA -0.017 4.453 4.470 0.000 0.000 0.226 136 S C 1.804 176.408 174.600 0.006 0.000 1.026 136 S CA 1.281 59.486 58.200 0.008 0.000 0.972 136 S CB -0.503 62.701 63.200 0.006 0.000 0.814 136 S HN 0.717 nan 8.310 nan 0.000 0.477 137 E N 0.327 120.529 120.200 0.004 0.000 2.072 137 E HA 0.043 4.393 4.350 0.000 0.000 0.190 137 E C 1.668 178.267 176.600 -0.001 0.000 0.982 137 E CA 1.028 57.428 56.400 0.000 0.000 0.803 137 E CB -0.054 29.645 29.700 -0.002 0.000 0.755 137 E HN 0.489 nan 8.360 nan 0.000 0.453 138 L N -0.654 120.568 121.223 -0.001 0.000 2.585 138 L HA 0.244 4.584 4.340 0.000 0.000 0.226 138 L C 1.091 177.970 176.870 0.015 0.000 1.113 138 L CA 0.178 55.018 54.840 -0.000 0.000 0.876 138 L CB 0.118 42.168 42.059 -0.015 0.000 1.072 138 L HN 0.216 nan 8.230 nan 0.000 0.468 139 G N 1.621 110.431 108.800 0.016 0.000 2.273 139 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 139 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 139 G C -0.202 174.717 174.900 0.032 0.000 1.047 139 G CA 0.110 45.221 45.100 0.018 0.000 0.869 139 G HN 0.247 nan 8.290 nan 0.000 0.502 140 L N -0.143 121.108 121.223 0.046 0.000 2.362 140 L HA 0.425 4.765 4.340 0.000 0.000 0.271 140 L C 0.590 177.503 176.870 0.072 0.000 1.002 140 L CA -1.115 53.772 54.840 0.079 0.000 0.818 140 L CB 1.617 43.754 42.059 0.130 0.000 1.298 140 L HN 0.246 nan 8.230 nan 0.000 0.420 141 N N 1.998 120.743 118.700 0.076 0.000 2.492 141 N HA -0.034 4.706 4.740 0.000 0.000 0.262 141 N C 0.735 176.298 175.510 0.088 0.000 1.202 141 N CA 0.205 53.295 53.050 0.066 0.000 0.926 141 N CB 1.139 39.661 38.487 0.057 0.000 1.078 141 N HN 0.682 nan 8.380 nan 0.000 0.454 142 E N 2.407 122.647 120.200 0.067 0.000 2.130 142 E HA -0.223 4.127 4.350 0.000 0.000 0.196 142 E C 1.477 178.133 176.600 0.093 0.000 0.998 142 E CA 1.463 57.904 56.400 0.068 0.000 0.806 142 E CB -0.050 29.676 29.700 0.044 0.000 0.738 142 E HN 0.725 nan 8.360 nan 0.000 0.459 143 A N 1.001 123.875 122.820 0.090 0.000 2.015 143 A HA -0.183 4.137 4.320 0.000 0.000 0.219 143 A C 2.066 179.741 177.584 0.152 0.000 1.163 143 A CA 0.989 53.088 52.037 0.103 0.000 0.646 143 A CB -0.121 18.927 19.000 0.079 0.000 0.806 143 A HN 0.106 nan 8.150 nan 0.000 0.448 144 Q N -0.272 119.635 119.800 0.179 0.000 2.083 144 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 144 Q C 2.143 178.359 176.000 0.360 0.000 0.969 144 Q CA 1.161 57.135 55.803 0.286 0.000 0.838 144 Q CB -0.336 28.579 28.738 0.296 0.000 0.900 144 Q HN 0.766 nan 8.270 nan 0.000 0.436 145 I N 0.822 121.553 120.570 0.267 0.000 2.226 145 I HA -0.272 3.898 4.170 0.000 0.000 0.245 145 I C 2.578 178.923 176.117 0.379 0.000 1.100 145 I CA 1.104 62.567 61.300 0.271 0.000 1.374 145 I CB -0.282 37.814 38.000 0.161 0.000 1.057 145 I HN 0.182 nan 8.210 nan 0.000 0.413 146 K N 1.118 121.665 120.400 0.246 0.000 2.057 146 K HA -0.181 4.139 4.320 0.000 0.000 0.207 146 K C 2.095 178.851 176.600 0.260 0.000 1.049 146 K CA 1.393 57.807 56.287 0.211 0.000 0.931 146 K CB 0.114 32.690 32.500 0.126 0.000 0.714 146 K HN 0.148 nan 8.250 nan 0.000 0.440 147 I N 0.066 120.783 120.570 0.245 0.000 2.439 147 I HA -0.204 3.966 4.170 0.000 0.000 0.251 147 I C 2.034 178.287 176.117 0.225 0.000 1.139 147 I CA 0.759 62.182 61.300 0.205 0.000 1.438 147 I CB -1.201 36.905 38.000 0.176 0.000 1.085 147 I HN 0.399 nan 8.210 nan 0.000 0.427 148 W N 1.328 122.701 121.300 0.121 0.000 2.355 148 W HA -0.246 4.414 4.660 0.000 0.000 0.309 148 W C 2.419 178.908 176.519 -0.049 0.000 1.206 148 W CA 1.526 58.867 57.345 -0.007 0.000 1.284 148 W CB -0.614 28.753 29.460 -0.155 0.000 1.145 148 W HN -0.038 nan 8.180 nan 0.000 0.502 149 F N 0.552 120.630 119.950 0.213 0.000 2.134 149 F HA -0.171 4.356 4.527 0.000 0.000 0.299 149 F C 2.563 178.345 175.800 -0.030 0.000 1.097 149 F CA 2.256 60.328 58.000 0.120 0.000 1.264 149 F CB -1.226 37.925 39.000 0.252 0.000 1.001 149 F HN -0.019 nan 8.300 nan 0.000 0.479 150 A N 0.219 123.150 122.820 0.184 0.000 1.877 150 A HA -0.214 4.107 4.320 0.000 0.000 0.216 150 A C 2.153 179.718 177.584 -0.032 0.000 1.186 150 A CA 2.008 54.096 52.037 0.085 0.000 0.620 150 A CB -0.838 18.220 19.000 0.098 0.000 0.822 150 A HN 0.360 nan 8.150 nan 0.000 0.443 151 N N -0.148 118.486 118.700 -0.109 0.000 2.120 151 N HA -0.125 4.615 4.740 0.000 0.000 0.188 151 N C 1.687 177.005 175.510 -0.321 0.000 1.024 151 N CA 1.129 54.065 53.050 -0.190 0.000 0.852 151 N CB -0.303 38.059 38.487 -0.209 0.000 1.003 151 N HN 0.305 nan 8.380 nan 0.000 0.424 152 K N 1.609 121.667 120.400 -0.570 0.000 2.032 152 K HA -0.045 4.275 4.320 0.000 0.000 0.209 152 K C 2.001 178.400 176.600 -0.335 0.000 1.048 152 K CA 0.993 56.804 56.287 -0.794 0.000 0.927 152 K CB -0.178 31.370 32.500 -1.587 0.000 0.712 152 K HN 0.229 nan 8.250 nan 0.000 0.441 153 R N -0.244 120.206 120.500 -0.084 0.000 2.096 153 R HA -0.079 4.261 4.340 0.000 0.000 0.235 153 R C 2.282 178.574 176.300 -0.014 0.000 1.127 153 R CA 1.200 57.328 56.100 0.046 0.000 0.968 153 R CB -0.261 30.036 30.300 -0.004 0.000 0.861 153 R HN 0.168 nan 8.270 nan 0.000 0.440 154 A N 1.204 123.993 122.820 -0.052 0.000 1.969 154 A HA -0.148 4.172 4.320 0.000 0.000 0.218 154 A C 2.041 179.590 177.584 -0.058 0.000 1.169 154 A CA 1.104 53.116 52.037 -0.042 0.000 0.635 154 A CB -0.229 18.746 19.000 -0.042 0.000 0.810 154 A HN 0.150 nan 8.150 nan 0.000 0.445 155 K N -0.377 119.960 120.400 -0.105 0.000 2.116 155 K HA -0.010 4.310 4.320 0.000 0.000 0.203 155 K C 1.527 178.081 176.600 -0.077 0.000 1.052 155 K CA 0.864 57.088 56.287 -0.106 0.000 0.952 155 K CB -0.133 32.268 32.500 -0.165 0.000 0.729 155 K HN 0.348 nan 8.250 nan 0.000 0.446 156 I N 1.753 122.284 120.570 -0.065 0.000 2.614 156 I HA -0.182 3.988 4.170 0.000 0.000 0.258 156 I C 1.736 177.852 176.117 -0.002 0.000 1.189 156 I CA 1.234 62.526 61.300 -0.013 0.000 1.462 156 I CB -0.570 37.471 38.000 0.069 0.000 1.092 156 I HN 0.126 nan 8.210 nan 0.000 0.442 157 K N 0.771 121.166 120.400 -0.007 0.000 2.487 157 K HA 0.013 4.333 4.320 0.000 0.000 0.192 157 K C 0.450 177.046 176.600 -0.007 0.000 1.027 157 K CA 0.345 56.631 56.287 -0.000 0.000 1.054 157 K CB 0.389 32.892 32.500 0.004 0.000 0.824 157 K HN 0.333 nan 8.250 nan 0.000 0.510 158 K N 0.000 120.390 120.400 -0.016 0.000 0.000 158 K HA 0.000 4.320 4.320 0.000 0.000 0.000 158 K CA 0.000 56.277 56.287 -0.017 0.000 0.000 158 K CB 0.000 32.486 32.500 -0.023 0.000 0.000 158 K HN 0.000 nan 8.250 nan 0.000 0.000