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 3ltf_1_B DATA FIRST_RESID 2 DATA SEQUENCE FPTYKcPETF DAWYcLNDAH cFAVKIADLP VYScEcAIGF MGQRcEYKEI DATA SEQUENCE DNTYLPK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.802 175.800 0.003 0.000 0.967 2 F CA 0.000 58.002 58.000 0.004 0.000 1.383 2 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 3 P HA 0.367 nan 4.420 nan 0.000 0.297 3 P C -0.710 176.455 177.300 -0.226 0.000 1.342 3 P CA -0.203 62.784 63.100 -0.189 0.000 0.801 3 P CB 1.727 33.398 31.700 -0.049 0.000 0.920 4 T N 2.297 116.665 114.554 -0.310 0.000 2.855 4 T HA 0.618 4.969 4.350 0.002 0.000 0.281 4 T C -0.756 173.942 174.700 -0.004 0.000 1.007 4 T CA -0.600 61.374 62.100 -0.209 0.000 1.009 4 T CB 0.360 69.035 68.868 -0.322 0.000 0.983 4 T HN 0.342 nan 8.240 nan 0.000 0.455 5 Y N 1.387 121.675 120.300 -0.020 0.000 2.567 5 Y HA 0.745 5.296 4.550 0.002 0.000 0.333 5 Y C 0.089 176.028 175.900 0.065 0.000 1.106 5 Y CA -1.457 56.650 58.100 0.011 0.000 1.157 5 Y CB 0.824 39.276 38.460 -0.012 0.000 1.277 5 Y HN 0.471 nan 8.280 nan 0.000 0.490 6 K N 1.504 122.036 120.400 0.221 0.000 2.295 6 K HA 0.333 4.655 4.320 0.002 0.000 0.270 6 K C -0.741 175.944 176.600 0.142 0.000 1.011 6 K CA -0.474 55.900 56.287 0.146 0.000 0.953 6 K CB 0.320 32.902 32.500 0.137 0.000 0.956 6 K HN 0.812 nan 8.250 nan 0.000 0.477 7 c N 2.364 121.033 118.600 0.114 0.000 2.459 7 c HA 0.358 4.929 4.570 0.002 0.000 0.374 7 c C -2.100 172.069 174.090 0.131 0.000 1.241 7 c CA -2.268 54.166 56.329 0.175 0.000 2.352 7 c CB -0.257 42.392 42.510 0.232 0.000 2.490 7 c HN 0.611 nan 8.230 nan 0.000 0.583 8 P HA 0.021 nan 4.420 nan 0.000 0.264 8 P C 0.869 178.230 177.300 0.102 0.000 1.179 8 P CA 0.508 63.662 63.100 0.090 0.000 0.763 8 P CB 0.443 32.173 31.700 0.050 0.000 0.806 9 E N 1.099 121.349 120.200 0.083 0.000 2.268 9 E HA -0.099 4.252 4.350 0.002 0.000 0.195 9 E C 1.442 178.098 176.600 0.093 0.000 0.995 9 E CA 1.349 57.790 56.400 0.068 0.000 0.836 9 E CB -0.408 29.324 29.700 0.054 0.000 0.763 9 E HN 0.513 nan 8.360 nan 0.000 0.491 10 T N 0.754 115.390 114.554 0.137 0.000 2.777 10 T HA -0.126 4.225 4.350 0.002 0.000 0.266 10 T C 1.595 176.492 174.700 0.328 0.000 1.040 10 T CA 0.911 63.141 62.100 0.216 0.000 1.141 10 T CB -0.351 68.643 68.868 0.211 0.000 0.868 10 T HN 0.173 nan 8.240 nan 0.000 0.444 11 F N 1.737 121.697 119.950 0.017 0.000 2.206 11 F HA -0.023 4.505 4.527 0.002 0.000 0.298 11 F C 2.296 177.757 175.800 -0.565 0.000 1.090 11 F CA 0.985 58.795 58.000 -0.317 0.000 1.323 11 F CB -0.053 38.697 39.000 -0.417 0.000 1.028 11 F HN 0.075 nan 8.300 nan 0.000 0.492 12 D N 0.389 120.689 120.400 -0.167 0.000 2.117 12 D HA -0.198 4.443 4.640 0.002 0.000 0.197 12 D C 2.229 178.388 176.300 -0.236 0.000 0.987 12 D CA 1.284 55.170 54.000 -0.190 0.000 0.829 12 D CB -0.020 40.741 40.800 -0.064 0.000 0.961 12 D HN 0.376 nan 8.370 nan 0.000 0.460 13 A N 1.037 123.782 122.820 -0.125 0.000 1.902 13 A HA -0.156 4.166 4.320 0.002 0.000 0.217 13 A C 2.143 179.721 177.584 -0.010 0.000 1.181 13 A CA 1.686 53.709 52.037 -0.024 0.000 0.623 13 A CB -0.991 18.060 19.000 0.086 0.000 0.818 13 A HN 0.634 nan 8.150 nan 0.000 0.443 14 W N -2.832 118.385 121.300 -0.138 0.000 2.699 14 W HA 0.075 4.736 4.660 0.002 0.000 0.265 14 W C 1.917 178.318 176.519 -0.197 0.000 1.210 14 W CA 0.568 57.822 57.345 -0.152 0.000 1.414 14 W CB -0.987 28.393 29.460 -0.133 0.000 1.043 14 W HN 0.342 nan 8.180 nan 0.000 0.599 15 Y N 2.593 122.195 120.300 -1.163 0.000 2.036 15 Y HA -0.124 4.427 4.550 0.002 0.000 0.273 15 Y C 1.426 176.997 175.900 -0.549 0.000 1.135 15 Y CA 2.163 59.540 58.100 -1.205 0.000 1.106 15 Y CB -0.527 36.703 38.460 -2.050 0.000 0.976 15 Y HN -0.250 nan 8.280 nan 0.000 0.483 16 c N 2.544 120.845 118.600 -0.499 0.000 2.593 16 c HA 0.377 4.948 4.570 0.002 0.000 0.409 16 c C 0.089 174.003 174.090 -0.293 0.000 1.304 16 c CA -0.810 55.289 56.329 -0.383 0.000 2.007 16 c CB -0.920 41.478 42.510 -0.187 0.000 2.614 16 c HN 0.308 nan 8.230 nan 0.000 0.585 17 L N 3.782 124.834 121.223 -0.285 0.000 2.330 17 L HA 0.478 4.819 4.340 0.002 0.000 0.271 17 L C -0.056 176.639 176.870 -0.291 0.000 1.013 17 L CA -0.448 54.237 54.840 -0.258 0.000 0.816 17 L CB 0.941 42.843 42.059 -0.262 0.000 1.287 17 L HN 0.721 nan 8.230 nan 0.000 0.435 18 N N 2.008 120.515 118.700 -0.322 0.000 2.708 18 N HA -0.195 4.546 4.740 0.002 0.000 0.255 18 N C -0.702 174.598 175.510 -0.351 0.000 1.046 18 N CA 0.911 53.676 53.050 -0.475 0.000 0.715 18 N CB -1.341 36.534 38.487 -1.020 0.000 0.895 18 N HN 0.754 nan 8.380 nan 0.000 0.545 19 D N -3.298 116.984 120.400 -0.197 0.000 2.811 19 D HA -0.220 4.421 4.640 0.002 0.000 0.231 19 D C 0.478 176.744 176.300 -0.056 0.000 1.157 19 D CA 1.522 55.461 54.000 -0.102 0.000 0.716 19 D CB -1.271 39.488 40.800 -0.067 0.000 1.077 19 D HN 0.811 nan 8.370 nan 0.000 0.428 20 A N -0.055 122.719 122.820 -0.078 0.000 2.371 20 A HA 0.391 4.712 4.320 0.002 0.000 0.257 20 A C 0.071 177.690 177.584 0.059 0.000 1.089 20 A CA -0.197 51.840 52.037 0.000 0.000 0.794 20 A CB 0.495 19.471 19.000 -0.039 0.000 1.029 20 A HN 0.328 nan 8.150 nan 0.000 0.488 21 H N 0.550 119.657 119.070 0.061 0.000 2.604 21 H HA 0.359 4.916 4.556 0.002 0.000 0.306 21 H C -0.140 175.301 175.328 0.187 0.000 1.075 21 H CA -0.081 56.029 56.048 0.104 0.000 1.357 21 H CB 0.769 30.596 29.762 0.108 0.000 1.426 21 H HN 0.778 nan 8.280 nan 0.000 0.470 22 c N 8.042 126.606 118.600 -0.060 0.000 2.514 22 c HA 0.487 5.059 4.570 0.002 0.000 0.392 22 c C -0.696 173.506 174.090 0.186 0.000 1.294 22 c CA -0.458 55.912 56.329 0.069 0.000 1.957 22 c CB -2.293 40.228 42.510 0.018 0.000 2.541 22 c HN 0.762 nan 8.230 nan 0.000 0.569 23 F N 4.351 124.372 119.950 0.119 0.000 2.578 23 F HA 0.812 5.340 4.527 0.002 0.000 0.311 23 F C -0.440 175.327 175.800 -0.055 0.000 1.094 23 F CA -0.863 57.170 58.000 0.055 0.000 0.923 23 F CB 1.049 40.111 39.000 0.104 0.000 1.230 23 F HN 0.749 nan 8.300 nan 0.000 0.450 24 A N 2.516 125.204 122.820 -0.220 0.000 2.355 24 A HA 0.829 5.150 4.320 0.002 0.000 0.317 24 A C -1.153 176.022 177.584 -0.683 0.000 1.094 24 A CA -0.636 51.042 52.037 -0.598 0.000 0.764 24 A CB 1.474 19.987 19.000 -0.812 0.000 1.230 24 A HN 1.599 nan 8.150 nan 0.000 0.448 25 V N 0.417 120.037 119.914 -0.490 0.000 2.531 25 V HA 0.660 4.781 4.120 0.002 0.000 0.301 25 V C -0.404 175.564 176.094 -0.210 0.000 1.034 25 V CA -1.007 61.134 62.300 -0.265 0.000 0.865 25 V CB 1.149 32.976 31.823 0.006 0.000 0.995 25 V HN 0.950 nan 8.190 nan 0.000 0.424 26 K N 5.637 126.009 120.400 -0.046 0.000 2.234 26 K HA 0.760 5.081 4.320 0.002 0.000 0.282 26 K C -0.434 176.177 176.600 0.017 0.000 1.039 26 K CA -0.565 55.718 56.287 -0.006 0.000 0.928 26 K CB 1.796 34.352 32.500 0.093 0.000 1.039 26 K HN 0.911 nan 8.250 nan 0.000 0.470 27 I N -0.485 120.082 120.570 -0.005 0.000 2.382 27 I HA 0.496 4.668 4.170 0.002 0.000 0.285 27 I C -0.262 175.860 176.117 0.007 0.000 1.007 27 I CA -0.887 60.420 61.300 0.012 0.000 1.142 27 I CB 1.502 39.511 38.000 0.015 0.000 1.289 27 I HN 0.913 nan 8.210 nan 0.000 0.453 28 A N 3.466 126.294 122.820 0.013 0.000 2.519 28 A HA -0.034 4.287 4.320 0.002 0.000 0.297 28 A C 1.019 178.605 177.584 0.003 0.000 1.472 28 A CA 1.793 53.835 52.037 0.008 0.000 0.739 28 A CB -2.274 16.730 19.000 0.007 0.000 1.096 28 A HN 2.237 nan 8.150 nan 0.000 0.414 29 D N -4.302 116.101 120.400 0.005 0.000 3.059 29 D HA 0.281 4.922 4.640 0.002 0.000 0.220 29 D C 1.005 177.302 176.300 -0.004 0.000 1.169 29 D CA 2.409 56.410 54.000 0.001 0.000 0.902 29 D CB -2.336 38.462 40.800 -0.003 0.000 1.116 29 D HN 2.547 nan 8.370 nan 0.000 0.417 30 L N -0.628 120.588 121.223 -0.012 0.000 2.295 30 L HA 0.804 5.146 4.340 0.002 0.000 0.281 30 L C -2.060 174.764 176.870 -0.076 0.000 1.018 30 L CA -1.375 53.447 54.840 -0.029 0.000 0.841 30 L CB 1.075 43.121 42.059 -0.021 0.000 1.218 30 L HN 0.231 nan 8.230 nan 0.000 0.424 31 P HA 0.292 nan 4.420 nan 0.000 0.269 31 P C -0.520 176.483 177.300 -0.494 0.000 1.263 31 P CA 0.212 63.119 63.100 -0.321 0.000 0.813 31 P CB 0.988 32.519 31.700 -0.283 0.000 0.868 32 V N 6.095 125.720 119.914 -0.482 0.000 2.370 32 V HA 0.234 4.355 4.120 0.002 0.000 0.279 32 V C -0.149 175.614 176.094 -0.551 0.000 1.029 32 V CA -0.551 61.527 62.300 -0.369 0.000 0.870 32 V CB 0.340 32.062 31.823 -0.167 0.000 0.984 32 V HN 0.342 nan 8.190 nan 0.000 0.451 33 Y N 2.599 122.743 120.300 -0.261 0.000 2.385 33 Y HA 0.522 5.074 4.550 0.002 0.000 0.341 33 Y C 0.926 176.674 175.900 -0.253 0.000 0.965 33 Y CA -0.163 57.745 58.100 -0.319 0.000 1.180 33 Y CB 1.331 39.540 38.460 -0.419 0.000 1.139 33 Y HN 0.630 nan 8.280 nan 0.000 0.502 34 S N 1.274 116.748 115.700 -0.376 0.000 2.758 34 S HA 0.569 5.040 4.470 0.002 0.000 0.292 34 S C -0.947 173.398 174.600 -0.425 0.000 1.131 34 S CA -0.746 57.184 58.200 -0.451 0.000 0.997 34 S CB 1.744 64.498 63.200 -0.742 0.000 1.111 34 S HN 0.724 nan 8.310 nan 0.000 0.552 35 c N 2.041 120.542 118.600 -0.166 0.000 3.078 35 c HA 0.434 5.006 4.570 0.002 0.000 0.320 35 c C -0.453 173.790 174.090 0.255 0.000 1.039 35 c CA -0.568 55.809 56.329 0.080 0.000 1.386 35 c CB -0.859 41.684 42.510 0.055 0.000 1.836 35 c HN 0.986 nan 8.230 nan 0.000 0.514 36 E N 3.256 123.765 120.200 0.515 0.000 2.328 36 E HA 0.293 4.644 4.350 0.002 0.000 0.265 36 E C 0.080 176.821 176.600 0.236 0.000 1.057 36 E CA 0.222 56.876 56.400 0.424 0.000 0.916 36 E CB 0.231 30.155 29.700 0.373 0.000 0.993 36 E HN 0.758 nan 8.360 nan 0.000 0.446 37 c N 4.113 122.820 118.600 0.177 0.000 2.534 37 c HA 0.669 5.240 4.570 0.002 0.000 0.385 37 c C 0.729 174.904 174.090 0.141 0.000 1.264 37 c CA -0.659 55.755 56.329 0.142 0.000 2.342 37 c CB 0.324 42.928 42.510 0.156 0.000 2.564 37 c HN 0.880 nan 8.230 nan 0.000 0.603 38 A N 2.794 125.704 122.820 0.150 0.000 2.322 38 A HA 0.547 4.868 4.320 0.002 0.000 0.269 38 A C 0.249 177.990 177.584 0.262 0.000 1.094 38 A CA -0.359 51.784 52.037 0.177 0.000 0.807 38 A CB 0.100 19.187 19.000 0.145 0.000 1.047 38 A HN 0.755 nan 8.150 nan 0.000 0.487 39 I N 1.178 121.856 120.570 0.180 0.000 2.821 39 I HA 0.129 4.301 4.170 0.002 0.000 0.294 39 I C 1.494 177.660 176.117 0.082 0.000 1.210 39 I CA 2.148 63.516 61.300 0.113 0.000 1.430 39 I CB -1.052 36.986 38.000 0.063 0.000 1.356 39 I HN 1.169 nan 8.210 nan 0.000 0.563 40 G N 5.537 114.314 108.800 -0.037 0.000 2.141 40 G HA2 -0.259 3.703 3.960 0.002 0.000 0.242 40 G HA3 -0.259 3.703 3.960 0.002 0.000 0.242 40 G C -0.216 174.336 174.900 -0.580 0.000 0.982 40 G CA -0.436 44.493 45.100 -0.284 0.000 0.662 40 G HN 0.477 nan 8.290 nan 0.000 0.527 41 F N -0.413 119.558 119.950 0.035 0.000 2.578 41 F HA 0.832 5.360 4.527 0.002 0.000 0.311 41 F C 0.174 176.003 175.800 0.049 0.000 1.094 41 F CA -0.934 57.089 58.000 0.039 0.000 0.923 41 F CB 2.085 41.097 39.000 0.019 0.000 1.230 41 F HN 0.236 nan 8.300 nan 0.000 0.450 42 M N 1.463 121.212 119.600 0.249 0.000 2.618 42 M HA 1.032 5.513 4.480 0.002 0.000 0.281 42 M C -0.482 175.941 176.300 0.204 0.000 1.267 42 M CA -0.693 54.718 55.300 0.187 0.000 0.845 42 M CB 2.100 34.784 32.600 0.141 0.000 1.732 42 M HN 0.926 nan 8.290 nan 0.000 0.461 43 G N 0.223 109.123 108.800 0.168 0.000 2.359 43 G HA2 0.167 4.128 3.960 0.002 0.000 0.303 43 G HA3 0.167 4.128 3.960 0.002 0.000 0.303 43 G C -0.674 174.271 174.900 0.076 0.000 1.293 43 G CA -0.055 45.146 45.100 0.168 0.000 0.964 43 G HN 0.999 nan 8.290 nan 0.000 0.531 44 Q N -0.584 119.246 119.800 0.051 0.000 2.119 44 Q HA 0.132 4.473 4.340 0.002 0.000 0.201 44 Q C 2.283 178.236 176.000 -0.078 0.000 0.972 44 Q CA 1.967 57.786 55.803 0.026 0.000 0.847 44 Q CB -0.011 28.758 28.738 0.052 0.000 0.903 44 Q HN 0.512 nan 8.270 nan 0.000 0.433 45 R N -1.966 118.410 120.500 -0.207 0.000 2.543 45 R HA 0.274 4.616 4.340 0.002 0.000 0.323 45 R C -0.297 175.842 176.300 -0.269 0.000 1.002 45 R CA 0.364 56.228 56.100 -0.394 0.000 1.106 45 R CB 0.366 30.317 30.300 -0.581 0.000 1.280 45 R HN 0.141 nan 8.270 nan 0.000 0.549 46 c N 2.819 121.334 118.600 -0.142 0.000 4.209 46 c HA -0.092 4.479 4.570 0.002 0.000 0.305 46 c C 1.797 175.803 174.090 -0.141 0.000 1.339 46 c CA 0.933 57.222 56.329 -0.066 0.000 2.062 46 c CB -1.753 40.737 42.510 -0.033 0.000 1.307 46 c HN 0.642 nan 8.230 nan 0.000 0.706 47 E N -0.675 119.356 120.200 -0.281 0.000 2.340 47 E HA -0.011 4.340 4.350 0.002 0.000 0.194 47 E C 0.226 176.633 176.600 -0.322 0.000 0.996 47 E CA 0.813 56.974 56.400 -0.399 0.000 0.869 47 E CB 0.084 29.428 29.700 -0.593 0.000 0.835 47 E HN 0.812 nan 8.360 nan 0.000 0.493 48 Y N 1.632 121.992 120.300 0.099 0.000 2.387 48 Y HA 0.405 4.956 4.550 0.002 0.000 0.330 48 Y C 0.678 176.681 175.900 0.173 0.000 1.133 48 Y CA -1.150 57.017 58.100 0.112 0.000 1.152 48 Y CB 1.201 39.698 38.460 0.062 0.000 1.215 48 Y HN -0.341 nan 8.280 nan 0.000 0.466 49 K N 1.530 122.094 120.400 0.274 0.000 2.202 49 K HA 0.115 4.436 4.320 0.002 0.000 0.264 49 K C -0.369 176.241 176.600 0.015 0.000 1.010 49 K CA -0.561 55.753 56.287 0.045 0.000 0.940 49 K CB 0.717 33.189 32.500 -0.048 0.000 0.983 49 K HN 0.639 nan 8.250 nan 0.000 0.475 50 E N 2.071 122.214 120.200 -0.094 0.000 2.231 50 E HA 0.218 4.570 4.350 0.002 0.000 0.277 50 E C -0.835 175.738 176.600 -0.045 0.000 0.999 50 E CA -0.624 55.753 56.400 -0.039 0.000 0.827 50 E CB 0.897 30.574 29.700 -0.038 0.000 1.101 50 E HN 0.330 nan 8.360 nan 0.000 0.393 51 I N 2.629 123.190 120.570 -0.015 0.000 2.385 51 I HA 0.105 4.276 4.170 0.002 0.000 0.294 51 I C 0.235 176.354 176.117 0.003 0.000 0.988 51 I CA -0.581 60.718 61.300 -0.002 0.000 1.265 51 I CB 1.172 39.175 38.000 0.005 0.000 1.388 51 I HN 0.360 nan 8.210 nan 0.000 0.480 52 D N 5.513 125.929 120.400 0.026 0.000 2.325 52 D HA 0.027 4.668 4.640 0.002 0.000 0.251 52 D C 0.277 176.594 176.300 0.029 0.000 1.196 52 D CA -0.145 53.859 54.000 0.008 0.000 0.866 52 D CB 0.672 41.478 40.800 0.009 0.000 1.101 52 D HN 0.570 nan 8.370 nan 0.000 0.476 53 N N 1.607 120.300 118.700 -0.012 0.000 2.251 53 N HA -0.084 4.658 4.740 0.002 0.000 0.217 53 N C 0.938 176.434 175.510 -0.024 0.000 1.124 53 N CA -0.073 52.979 53.050 0.002 0.000 0.843 53 N CB 0.126 38.612 38.487 -0.002 0.000 1.024 53 N HN 0.300 nan 8.380 nan 0.000 0.501 54 T N -4.456 110.037 114.554 -0.101 0.000 3.044 54 T HA 0.153 4.505 4.350 0.002 0.000 0.250 54 T C 0.455 175.066 174.700 -0.147 0.000 1.081 54 T CA -0.238 61.773 62.100 -0.148 0.000 1.040 54 T CB -0.518 68.217 68.868 -0.221 0.000 0.962 54 T HN 0.094 nan 8.240 nan 0.000 0.506 55 Y N 1.345 121.639 120.300 -0.011 0.000 2.457 55 Y HA 0.406 4.957 4.550 0.002 0.000 0.341 55 Y C 0.827 176.722 175.900 -0.009 0.000 1.240 55 Y CA -1.123 56.971 58.100 -0.010 0.000 1.437 55 Y CB 0.434 38.888 38.460 -0.012 0.000 1.328 55 Y HN 0.077 nan 8.280 nan 0.000 0.588 56 L N 4.336 125.672 121.223 0.188 0.000 2.417 56 L HA 0.264 4.605 4.340 0.002 0.000 0.268 56 L C -1.914 175.002 176.870 0.076 0.000 1.158 56 L CA -1.964 52.933 54.840 0.095 0.000 0.819 56 L CB -0.050 42.050 42.059 0.068 0.000 1.112 56 L HN 0.467 nan 8.230 nan 0.000 0.458 57 P HA 0.167 nan 4.420 nan 0.000 0.272 57 P C -0.552 176.756 177.300 0.013 0.000 1.230 57 P CA -0.522 62.593 63.100 0.026 0.000 0.788 57 P CB 0.483 32.194 31.700 0.019 0.000 0.949 58 K N 0.000 120.400 120.400 0.000 0.000 2.780 58 K HA 0.000 4.321 4.320 0.002 0.000 0.191 58 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 58 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543