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 3hdd_1_B DATA FIRST_RESID 3 DATA SEQUENCE RPRTAFSSEQ LARLKREFNE NRYLTERRRQ QLSSELGLNE AQIKIWFQNK 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.302 176.300 0.004 0.000 0.893 3 R CA 0.000 56.106 56.100 0.011 0.000 0.921 3 R CB 0.000 30.311 30.300 0.019 0.000 0.687 4 P HA 0.088 nan 4.420 nan 0.000 0.269 4 P C -0.957 176.327 177.300 -0.026 0.000 1.215 4 P CA -0.483 62.607 63.100 -0.016 0.000 0.780 4 P CB 0.744 32.431 31.700 -0.022 0.000 0.898 5 R N 0.586 121.067 120.500 -0.032 0.000 2.389 5 R HA 0.340 4.681 4.340 0.000 0.000 0.295 5 R C 0.102 176.348 176.300 -0.090 0.000 1.075 5 R CA -0.091 55.981 56.100 -0.046 0.000 1.005 5 R CB 0.415 30.696 30.300 -0.031 0.000 0.987 5 R HN 0.615 nan 8.270 nan 0.000 0.452 6 T N 1.570 116.028 114.554 -0.160 0.000 2.841 6 T HA 0.773 5.123 4.350 0.000 0.000 0.276 6 T C -1.454 173.035 174.700 -0.351 0.000 1.003 6 T CA -0.459 61.491 62.100 -0.250 0.000 0.995 6 T CB 1.402 70.084 68.868 -0.310 0.000 1.260 6 T HN 0.713 nan 8.240 nan 0.000 0.581 7 A N 1.431 124.021 122.820 -0.383 0.000 2.381 7 A HA 0.731 5.052 4.320 0.000 0.000 0.299 7 A C -1.267 176.100 177.584 -0.362 0.000 1.049 7 A CA -0.622 51.225 52.037 -0.317 0.000 0.715 7 A CB 0.492 19.416 19.000 -0.126 0.000 1.222 7 A HN 0.626 nan 8.150 nan 0.000 0.428 8 F N 1.809 121.756 119.950 -0.006 0.000 2.389 8 F HA 0.462 4.990 4.527 0.000 0.000 0.337 8 F C 1.494 177.273 175.800 -0.037 0.000 1.112 8 F CA 0.194 58.171 58.000 -0.039 0.000 1.192 8 F CB 1.329 40.280 39.000 -0.082 0.000 1.185 8 F HN 0.640 nan 8.300 nan 0.000 0.552 9 S N 0.371 116.151 115.700 0.133 0.000 2.634 9 S HA 0.148 4.618 4.470 0.000 0.000 0.261 9 S C 1.027 175.659 174.600 0.054 0.000 1.271 9 S CA -0.448 57.790 58.200 0.063 0.000 0.985 9 S CB 1.059 64.279 63.200 0.033 0.000 0.968 9 S HN 0.573 nan 8.310 nan 0.000 0.568 10 S N 0.523 116.239 115.700 0.027 0.000 2.402 10 S HA -0.080 4.390 4.470 0.000 0.000 0.229 10 S C 1.726 176.320 174.600 -0.009 0.000 1.021 10 S CA 1.264 59.471 58.200 0.012 0.000 0.974 10 S CB -0.489 62.716 63.200 0.009 0.000 0.800 10 S HN 0.792 nan 8.310 nan 0.000 0.484 11 E N 0.983 121.178 120.200 -0.009 0.000 2.107 11 E HA -0.105 4.246 4.350 0.000 0.000 0.191 11 E C 2.320 178.892 176.600 -0.047 0.000 0.982 11 E CA 0.730 57.116 56.400 -0.022 0.000 0.809 11 E CB -0.065 29.628 29.700 -0.013 0.000 0.756 11 E HN 0.541 nan 8.360 nan 0.000 0.459 12 Q N 0.507 120.284 119.800 -0.039 0.000 2.046 12 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 12 Q C 2.336 178.203 176.000 -0.223 0.000 0.975 12 Q CA 0.949 56.700 55.803 -0.086 0.000 0.836 12 Q CB -0.070 28.678 28.738 0.018 0.000 0.896 12 Q HN 0.279 nan 8.270 nan 0.000 0.428 13 L N 0.149 121.262 121.223 -0.183 0.000 2.083 13 L HA -0.214 4.127 4.340 0.000 0.000 0.209 13 L C 2.374 179.118 176.870 -0.210 0.000 1.083 13 L CA 0.953 55.635 54.840 -0.263 0.000 0.752 13 L CB -0.373 41.633 42.059 -0.089 0.000 0.899 13 L HN 0.245 nan 8.230 nan 0.000 0.433 14 A N -0.155 122.594 122.820 -0.119 0.000 1.873 14 A HA -0.252 4.069 4.320 0.000 0.000 0.215 14 A C 2.281 179.811 177.584 -0.090 0.000 1.186 14 A CA 1.744 53.735 52.037 -0.077 0.000 0.616 14 A CB -0.467 18.507 19.000 -0.043 0.000 0.823 14 A HN 0.317 nan 8.150 nan 0.000 0.442 15 R N -0.654 119.781 120.500 -0.108 0.000 2.115 15 R HA -0.009 4.331 4.340 0.000 0.000 0.230 15 R C 1.677 177.899 176.300 -0.130 0.000 1.111 15 R CA 1.189 57.235 56.100 -0.090 0.000 0.976 15 R CB -0.857 29.398 30.300 -0.076 0.000 0.870 15 R HN 0.364 nan 8.270 nan 0.000 0.445 16 L N 0.749 121.792 121.223 -0.300 0.000 2.056 16 L HA -0.012 4.328 4.340 0.000 0.000 0.207 16 L C 1.853 178.522 176.870 -0.335 0.000 1.078 16 L CA 1.833 56.354 54.840 -0.532 0.000 0.749 16 L CB -0.533 40.749 42.059 -1.294 0.000 0.901 16 L HN 0.164 nan 8.230 nan 0.000 0.433 17 K N -1.127 119.157 120.400 -0.192 0.000 2.148 17 K HA -0.142 4.178 4.320 0.000 0.000 0.204 17 K C 2.175 178.834 176.600 0.099 0.000 1.050 17 K CA 0.762 57.078 56.287 0.048 0.000 0.942 17 K CB -0.073 32.448 32.500 0.036 0.000 0.724 17 K HN 0.184 nan 8.250 nan 0.000 0.446 18 R N 1.177 121.705 120.500 0.046 0.000 2.115 18 R HA -0.097 4.244 4.340 0.000 0.000 0.226 18 R C 1.483 177.845 176.300 0.103 0.000 1.100 18 R CA 1.102 57.240 56.100 0.064 0.000 0.980 18 R CB 0.198 30.517 30.300 0.031 0.000 0.875 18 R HN 0.112 nan 8.270 nan 0.000 0.445 19 E N 0.069 120.350 120.200 0.136 0.000 2.072 19 E HA -0.176 4.175 4.350 0.000 0.000 0.190 19 E C 1.613 178.399 176.600 0.310 0.000 0.982 19 E CA 0.852 57.383 56.400 0.219 0.000 0.803 19 E CB -0.351 29.528 29.700 0.299 0.000 0.755 19 E HN 0.295 nan 8.360 nan 0.000 0.453 20 F N 2.182 122.215 119.950 0.137 0.000 2.365 20 F HA -0.071 4.456 4.527 0.000 0.000 0.300 20 F C 1.877 177.708 175.800 0.052 0.000 1.090 20 F CA 0.917 58.951 58.000 0.057 0.000 1.408 20 F CB 0.012 38.935 39.000 -0.129 0.000 1.060 20 F HN -0.020 nan 8.300 nan 0.000 0.534 21 N N -0.102 118.688 118.700 0.151 0.000 2.354 21 N HA -0.126 4.614 4.740 0.000 0.000 0.179 21 N C 1.482 176.998 175.510 0.010 0.000 1.021 21 N CA 0.862 53.950 53.050 0.064 0.000 0.887 21 N CB 0.147 38.686 38.487 0.086 0.000 0.974 21 N HN 0.334 nan 8.380 nan 0.000 0.437 22 E N 0.231 120.452 120.200 0.035 0.000 2.075 22 E HA 0.044 4.394 4.350 0.000 0.000 0.190 22 E C 0.189 176.794 176.600 0.009 0.000 0.969 22 E CA 0.633 57.049 56.400 0.027 0.000 0.815 22 E CB 0.007 29.737 29.700 0.050 0.000 0.776 22 E HN 0.144 nan 8.360 nan 0.000 0.457 23 N N -0.262 118.450 118.700 0.021 0.000 2.503 23 N HA 0.151 4.891 4.740 0.000 0.000 0.287 23 N C -0.229 175.281 175.510 0.001 0.000 1.096 23 N CA -0.157 52.907 53.050 0.023 0.000 0.936 23 N CB 1.058 39.593 38.487 0.080 0.000 1.570 23 N HN -0.227 nan 8.380 nan 0.000 0.504 24 R N 1.460 121.827 120.500 -0.221 0.000 2.316 24 R HA 0.089 4.430 4.340 0.000 0.000 0.202 24 R C -0.247 175.917 176.300 -0.227 0.000 1.029 24 R CA 1.012 56.798 56.100 -0.523 0.000 1.018 24 R CB 0.024 29.834 30.300 -0.817 0.000 0.888 24 R HN 0.456 nan 8.270 nan 0.000 0.471 25 Y N -0.297 120.070 120.300 0.112 0.000 2.393 25 Y HA 0.386 4.936 4.550 0.000 0.000 0.341 25 Y C -0.095 175.773 175.900 -0.053 0.000 0.988 25 Y CA -0.946 57.193 58.100 0.065 0.000 1.078 25 Y CB 1.417 39.889 38.460 0.020 0.000 1.203 25 Y HN -0.187 nan 8.280 nan 0.000 0.453 26 L N 3.219 124.400 121.223 -0.070 0.000 2.325 26 L HA 0.558 4.898 4.340 0.000 0.000 0.278 26 L C 0.223 177.054 176.870 -0.065 0.000 1.023 26 L CA -0.702 54.014 54.840 -0.206 0.000 0.811 26 L CB 1.868 43.634 42.059 -0.488 0.000 1.249 26 L HN 0.759 nan 8.230 nan 0.000 0.431 27 T N -2.392 112.131 114.554 -0.053 0.000 2.912 27 T HA 0.196 4.546 4.350 0.000 0.000 0.280 27 T C 0.772 175.450 174.700 -0.038 0.000 0.989 27 T CA -0.687 61.398 62.100 -0.025 0.000 0.995 27 T CB 1.839 70.699 68.868 -0.014 0.000 1.077 27 T HN 0.695 nan 8.240 nan 0.000 0.531 28 E N 0.286 120.472 120.200 -0.022 0.000 2.031 28 E HA -0.230 4.120 4.350 0.000 0.000 0.193 28 E C 2.280 178.867 176.600 -0.022 0.000 0.994 28 E CA 1.196 57.584 56.400 -0.020 0.000 0.800 28 E CB -0.073 29.621 29.700 -0.009 0.000 0.752 28 E HN 0.710 nan 8.360 nan 0.000 0.447 29 R N 0.508 120.998 120.500 -0.017 0.000 2.091 29 R HA -0.197 4.143 4.340 0.000 0.000 0.238 29 R C 2.400 178.688 176.300 -0.020 0.000 1.136 29 R CA 1.862 57.953 56.100 -0.014 0.000 0.959 29 R CB -0.254 30.041 30.300 -0.010 0.000 0.856 29 R HN -0.046 nan 8.270 nan 0.000 0.437 30 R N 0.623 121.106 120.500 -0.029 0.000 2.091 30 R HA -0.061 4.279 4.340 0.000 0.000 0.238 30 R C 2.365 178.633 176.300 -0.052 0.000 1.136 30 R CA 1.940 58.017 56.100 -0.037 0.000 0.959 30 R CB -0.430 29.841 30.300 -0.048 0.000 0.856 30 R HN 0.266 nan 8.270 nan 0.000 0.437 31 R N 0.073 120.531 120.500 -0.069 0.000 2.081 31 R HA -0.135 4.205 4.340 0.000 0.000 0.235 31 R C 2.138 178.420 176.300 -0.030 0.000 1.131 31 R CA 1.959 58.017 56.100 -0.070 0.000 0.960 31 R CB -0.133 30.126 30.300 -0.069 0.000 0.856 31 R HN 0.429 nan 8.270 nan 0.000 0.436 32 Q N -0.066 119.722 119.800 -0.020 0.000 2.096 32 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 32 Q C 2.207 178.203 176.000 -0.007 0.000 0.982 32 Q CA 1.700 57.498 55.803 -0.008 0.000 0.850 32 Q CB -0.060 28.674 28.738 -0.006 0.000 0.901 32 Q HN 0.507 nan 8.270 nan 0.000 0.422 33 Q N 0.297 120.091 119.800 -0.010 0.000 2.079 33 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 33 Q C 2.128 178.125 176.000 -0.005 0.000 0.974 33 Q CA 0.936 56.734 55.803 -0.007 0.000 0.840 33 Q CB -0.017 28.717 28.738 -0.007 0.000 0.898 33 Q HN 0.387 nan 8.270 nan 0.000 0.430 34 L N 0.049 121.267 121.223 -0.009 0.000 2.275 34 L HA -0.147 4.194 4.340 0.000 0.000 0.215 34 L C 2.534 179.403 176.870 -0.001 0.000 1.119 34 L CA 0.551 55.387 54.840 -0.007 0.000 0.790 34 L CB -0.311 41.744 42.059 -0.007 0.000 0.919 34 L HN 0.201 nan 8.230 nan 0.000 0.443 35 S N -0.173 115.529 115.700 0.003 0.000 2.345 35 S HA -0.169 4.301 4.470 0.000 0.000 0.219 35 S C 2.262 176.869 174.600 0.011 0.000 1.031 35 S CA 1.658 59.866 58.200 0.013 0.000 0.984 35 S CB -0.123 63.086 63.200 0.014 0.000 0.874 35 S HN 0.574 nan 8.310 nan 0.000 0.451 36 S N 0.122 115.826 115.700 0.006 0.000 2.428 36 S HA 0.090 4.560 4.470 0.000 0.000 0.230 36 S C 1.782 176.384 174.600 0.003 0.000 1.014 36 S CA 0.869 59.072 58.200 0.005 0.000 0.957 36 S CB -0.468 62.734 63.200 0.003 0.000 0.784 36 S HN 0.638 nan 8.310 nan 0.000 0.499 37 E N 0.735 120.936 120.200 0.001 0.000 2.112 37 E HA 0.125 4.475 4.350 0.000 0.000 0.190 37 E C 1.737 178.336 176.600 -0.002 0.000 0.979 37 E CA 0.849 57.249 56.400 -0.001 0.000 0.814 37 E CB -0.039 29.659 29.700 -0.003 0.000 0.762 37 E HN 0.545 nan 8.360 nan 0.000 0.460 38 L N -1.153 120.069 121.223 -0.001 0.000 2.477 38 L HA 0.226 4.566 4.340 0.000 0.000 0.220 38 L C 1.177 178.055 176.870 0.013 0.000 1.106 38 L CA 0.394 55.234 54.840 -0.000 0.000 0.851 38 L CB 0.377 42.429 42.059 -0.011 0.000 0.994 38 L HN 0.265 nan 8.230 nan 0.000 0.462 39 G N 1.444 110.254 108.800 0.015 0.000 2.212 39 G HA2 -0.250 3.710 3.960 0.000 0.000 0.255 39 G HA3 -0.250 3.710 3.960 0.000 0.000 0.255 39 G C -0.273 174.645 174.900 0.031 0.000 1.062 39 G CA -0.078 45.032 45.100 0.018 0.000 0.815 39 G HN 0.196 nan 8.290 nan 0.000 0.497 40 L N -0.188 121.061 121.223 0.044 0.000 2.354 40 L HA 0.471 4.811 4.340 0.000 0.000 0.269 40 L C 0.541 177.449 176.870 0.063 0.000 1.005 40 L CA -1.190 53.693 54.840 0.073 0.000 0.819 40 L CB 1.678 43.813 42.059 0.127 0.000 1.311 40 L HN 0.230 nan 8.230 nan 0.000 0.423 41 N N 1.608 120.347 118.700 0.066 0.000 2.492 41 N HA -0.027 4.714 4.740 0.000 0.000 0.262 41 N C 0.722 176.275 175.510 0.072 0.000 1.202 41 N CA 0.240 53.324 53.050 0.056 0.000 0.926 41 N CB 1.183 39.700 38.487 0.049 0.000 1.078 41 N HN 0.672 nan 8.380 nan 0.000 0.454 42 E N 2.443 122.675 120.200 0.053 0.000 2.130 42 E HA -0.242 4.108 4.350 0.000 0.000 0.196 42 E C 1.534 178.179 176.600 0.075 0.000 0.998 42 E CA 1.630 58.061 56.400 0.052 0.000 0.806 42 E CB -0.061 29.657 29.700 0.031 0.000 0.738 42 E HN 0.734 nan 8.360 nan 0.000 0.459 43 A N 1.108 123.974 122.820 0.076 0.000 1.972 43 A HA -0.208 4.112 4.320 0.000 0.000 0.219 43 A C 2.081 179.748 177.584 0.137 0.000 1.169 43 A CA 1.100 53.191 52.037 0.090 0.000 0.635 43 A CB -0.196 18.846 19.000 0.070 0.000 0.810 43 A HN 0.123 nan 8.150 nan 0.000 0.446 44 Q N -0.428 119.470 119.800 0.162 0.000 2.123 44 Q HA -0.034 4.306 4.340 0.000 0.000 0.199 44 Q C 2.102 178.304 176.000 0.336 0.000 0.966 44 Q CA 1.148 57.106 55.803 0.259 0.000 0.845 44 Q CB -0.299 28.602 28.738 0.271 0.000 0.907 44 Q HN 0.780 nan 8.270 nan 0.000 0.439 45 I N 0.731 121.451 120.570 0.249 0.000 2.286 45 I HA -0.251 3.920 4.170 0.000 0.000 0.245 45 I C 2.567 178.891 176.117 0.344 0.000 1.104 45 I CA 0.983 62.437 61.300 0.256 0.000 1.397 45 I CB -0.215 37.865 38.000 0.133 0.000 1.072 45 I HN 0.150 nan 8.210 nan 0.000 0.417 46 K N 1.669 122.196 120.400 0.212 0.000 2.057 46 K HA -0.169 4.151 4.320 0.000 0.000 0.207 46 K C 2.081 178.822 176.600 0.235 0.000 1.049 46 K CA 1.574 57.968 56.287 0.178 0.000 0.931 46 K CB -0.069 32.494 32.500 0.105 0.000 0.714 46 K HN 0.244 nan 8.250 nan 0.000 0.440 47 I N -0.473 120.233 120.570 0.228 0.000 2.439 47 I HA -0.204 3.966 4.170 0.000 0.000 0.251 47 I C 2.110 178.352 176.117 0.208 0.000 1.139 47 I CA 0.840 62.255 61.300 0.192 0.000 1.438 47 I CB -0.253 37.849 38.000 0.170 0.000 1.085 47 I HN 0.390 nan 8.210 nan 0.000 0.427 48 W N 1.234 122.600 121.300 0.110 0.000 2.363 48 W HA -0.217 4.443 4.660 0.000 0.000 0.296 48 W C 2.066 178.534 176.519 -0.086 0.000 1.212 48 W CA 1.376 58.710 57.345 -0.018 0.000 1.260 48 W CB -0.236 29.135 29.460 -0.147 0.000 1.131 48 W HN -0.029 nan 8.180 nan 0.000 0.530 49 F N 0.770 120.810 119.950 0.150 0.000 2.186 49 F HA -0.186 4.341 4.527 0.000 0.000 0.299 49 F C 2.579 178.324 175.800 -0.091 0.000 1.090 49 F CA 2.071 60.102 58.000 0.052 0.000 1.307 49 F CB -0.963 38.166 39.000 0.215 0.000 1.019 49 F HN -0.078 nan 8.300 nan 0.000 0.489 50 Q N -0.081 119.789 119.800 0.117 0.000 2.030 50 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 50 Q C 1.986 177.934 176.000 -0.087 0.000 0.986 50 Q CA 1.583 57.406 55.803 0.033 0.000 0.843 50 Q CB -0.355 28.415 28.738 0.054 0.000 0.904 50 Q HN 0.348 nan 8.270 nan 0.000 0.420 51 N N 0.463 119.058 118.700 -0.174 0.000 2.166 51 N HA -0.127 4.613 4.740 0.000 0.000 0.186 51 N C 1.536 176.802 175.510 -0.406 0.000 1.019 51 N CA 0.887 53.785 53.050 -0.255 0.000 0.856 51 N CB -0.099 38.230 38.487 -0.262 0.000 0.993 51 N HN 0.082 nan 8.380 nan 0.000 0.426 52 K N 1.355 121.327 120.400 -0.713 0.000 2.097 52 K HA 0.021 4.341 4.320 0.000 0.000 0.205 52 K C 1.957 178.301 176.600 -0.427 0.000 1.050 52 K CA 0.650 56.361 56.287 -0.960 0.000 0.938 52 K CB -0.036 31.236 32.500 -2.047 0.000 0.718 52 K HN 0.213 nan 8.250 nan 0.000 0.442 53 R N -0.245 120.174 120.500 -0.136 0.000 2.092 53 R HA -0.034 4.306 4.340 0.000 0.000 0.231 53 R C 2.220 178.514 176.300 -0.011 0.000 1.119 53 R CA 1.081 57.223 56.100 0.070 0.000 0.970 53 R CB -0.174 30.134 30.300 0.015 0.000 0.864 53 R HN 0.115 nan 8.270 nan 0.000 0.440 54 A N 1.347 124.127 122.820 -0.068 0.000 1.969 54 A HA -0.148 4.172 4.320 0.000 0.000 0.218 54 A C 1.804 179.348 177.584 -0.066 0.000 1.169 54 A CA 1.209 53.214 52.037 -0.054 0.000 0.635 54 A CB -0.104 18.860 19.000 -0.060 0.000 0.810 54 A HN 0.194 nan 8.150 nan 0.000 0.445 55 K N -0.394 119.938 120.400 -0.114 0.000 2.167 55 K HA 0.029 4.350 4.320 0.000 0.000 0.203 55 K C 1.638 178.199 176.600 -0.064 0.000 1.052 55 K CA 0.900 57.124 56.287 -0.105 0.000 0.956 55 K CB -0.174 32.227 32.500 -0.164 0.000 0.735 55 K HN 0.332 nan 8.250 nan 0.000 0.451 56 I N 2.846 123.391 120.570 -0.041 0.000 2.179 56 I HA -0.297 3.873 4.170 0.000 0.000 0.242 56 I C 2.458 178.579 176.117 0.007 0.000 1.088 56 I CA 1.588 62.894 61.300 0.009 0.000 1.357 56 I CB -1.216 36.833 38.000 0.082 0.000 1.051 56 I HN 0.273 nan 8.210 nan 0.000 0.409 57 K N 1.923 122.327 120.400 0.007 0.000 2.063 57 K HA -0.184 4.136 4.320 0.000 0.000 0.208 57 K C 1.104 177.705 176.600 0.001 0.000 1.048 57 K CA 1.013 57.305 56.287 0.010 0.000 0.928 57 K CB -0.193 32.316 32.500 0.015 0.000 0.713 57 K HN 0.222 nan 8.250 nan 0.000 0.442 58 K N 0.000 120.394 120.400 -0.009 0.000 0.000 58 K HA 0.000 4.320 4.320 0.000 0.000 0.000 58 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 58 K CB 0.000 32.488 32.500 -0.020 0.000 0.000 58 K HN 0.000 nan 8.250 nan 0.000 0.000