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 2hdd_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRPRTAFSSE QLARLKREFN ENRYLTERRR QQLSSELGLN EAQIKIWFKN DATA SEQUENCE KRAKIK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.015 0.000 0.988 2 K CA 0.000 56.294 56.287 0.013 0.000 0.838 2 K CB 0.000 32.509 32.500 0.014 0.000 1.064 3 R N 0.869 121.377 120.500 0.014 0.000 1.826 3 R HA -0.100 4.240 4.340 0.000 0.000 0.359 3 R C -2.018 174.288 176.300 0.010 0.000 1.240 3 R CA 0.525 56.635 56.100 0.016 0.000 1.176 3 R CB -0.783 29.534 30.300 0.028 0.000 3.343 3 R HN 0.760 nan 8.270 nan 0.000 0.487 4 P HA 0.040 nan 4.420 nan 0.000 0.271 4 P C -0.427 176.860 177.300 -0.021 0.000 1.218 4 P CA 0.124 63.217 63.100 -0.012 0.000 0.780 4 P CB 0.539 32.228 31.700 -0.019 0.000 0.901 5 R N 0.396 120.880 120.500 -0.026 0.000 2.774 5 R HA 0.468 4.808 4.340 0.000 0.000 0.269 5 R C 0.558 176.799 176.300 -0.099 0.000 1.068 5 R CA 0.131 56.206 56.100 -0.042 0.000 1.180 5 R CB 0.241 30.525 30.300 -0.026 0.000 1.077 5 R HN 0.476 nan 8.270 nan 0.000 0.513 6 T N -0.422 114.018 114.554 -0.191 0.000 2.956 6 T HA 0.511 4.862 4.350 0.000 0.000 0.312 6 T C -1.494 172.918 174.700 -0.480 0.000 1.151 6 T CA -0.573 61.340 62.100 -0.310 0.000 1.024 6 T CB 1.434 70.085 68.868 -0.362 0.000 1.140 6 T HN 0.633 nan 8.240 nan 0.000 0.473 7 A N 3.910 126.523 122.820 -0.346 0.000 2.289 7 A HA 0.710 5.030 4.320 0.000 0.000 0.298 7 A C -0.565 176.814 177.584 -0.342 0.000 1.208 7 A CA -0.388 51.487 52.037 -0.270 0.000 0.845 7 A CB -0.236 18.697 19.000 -0.112 0.000 1.125 7 A HN 0.683 nan 8.150 nan 0.000 0.517 8 F N 2.142 122.088 119.950 -0.008 0.000 2.412 8 F HA 0.342 4.869 4.527 0.000 0.000 0.348 8 F C 1.524 177.298 175.800 -0.043 0.000 1.102 8 F CA 0.322 58.295 58.000 -0.045 0.000 1.196 8 F CB 1.101 40.045 39.000 -0.092 0.000 1.144 8 F HN 0.672 nan 8.300 nan 0.000 0.541 9 S N 0.927 116.692 115.700 0.108 0.000 2.617 9 S HA 0.116 4.586 4.470 0.000 0.000 0.259 9 S C 1.087 175.715 174.600 0.047 0.000 1.301 9 S CA -0.317 57.913 58.200 0.051 0.000 0.984 9 S CB 0.970 64.185 63.200 0.025 0.000 0.954 9 S HN 0.583 nan 8.310 nan 0.000 0.572 10 S N 0.373 116.087 115.700 0.023 0.000 2.402 10 S HA -0.070 4.400 4.470 0.000 0.000 0.229 10 S C 1.762 176.356 174.600 -0.010 0.000 1.021 10 S CA 0.882 59.088 58.200 0.010 0.000 0.974 10 S CB -0.482 62.723 63.200 0.009 0.000 0.800 10 S HN 0.782 nan 8.310 nan 0.000 0.484 11 E N 1.451 121.645 120.200 -0.011 0.000 2.152 11 E HA -0.081 4.269 4.350 0.000 0.000 0.192 11 E C 2.021 178.590 176.600 -0.051 0.000 0.983 11 E CA 0.671 57.057 56.400 -0.024 0.000 0.818 11 E CB -0.062 29.629 29.700 -0.016 0.000 0.758 11 E HN 0.589 nan 8.360 nan 0.000 0.467 12 Q N 0.226 120.000 119.800 -0.043 0.000 1.993 12 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 12 Q C 2.538 178.396 176.000 -0.237 0.000 0.984 12 Q CA 1.465 57.213 55.803 -0.091 0.000 0.837 12 Q CB -0.151 28.602 28.738 0.025 0.000 0.902 12 Q HN 0.271 nan 8.270 nan 0.000 0.423 13 L N 0.170 121.270 121.223 -0.205 0.000 2.079 13 L HA -0.228 4.112 4.340 0.000 0.000 0.210 13 L C 2.516 179.258 176.870 -0.213 0.000 1.081 13 L CA 0.963 55.629 54.840 -0.290 0.000 0.752 13 L CB -0.663 41.347 42.059 -0.081 0.000 0.896 13 L HN 0.267 nan 8.230 nan 0.000 0.433 14 A N 0.000 122.753 122.820 -0.113 0.000 1.877 14 A HA -0.257 4.064 4.320 0.000 0.000 0.216 14 A C 2.359 179.890 177.584 -0.087 0.000 1.186 14 A CA 1.848 53.845 52.037 -0.067 0.000 0.620 14 A CB -0.464 18.514 19.000 -0.036 0.000 0.822 14 A HN 0.247 nan 8.150 nan 0.000 0.443 15 R N -0.091 120.337 120.500 -0.120 0.000 2.092 15 R HA 0.052 4.392 4.340 0.000 0.000 0.231 15 R C 1.886 178.093 176.300 -0.155 0.000 1.119 15 R CA 1.391 57.427 56.100 -0.106 0.000 0.970 15 R CB -0.811 29.432 30.300 -0.095 0.000 0.864 15 R HN 0.550 nan 8.270 nan 0.000 0.440 16 L N -0.171 120.828 121.223 -0.373 0.000 2.093 16 L HA -0.091 4.249 4.340 0.000 0.000 0.208 16 L C 2.141 178.821 176.870 -0.316 0.000 1.085 16 L CA 1.413 55.874 54.840 -0.632 0.000 0.755 16 L CB -0.273 40.729 42.059 -1.763 0.000 0.904 16 L HN 0.117 nan 8.230 nan 0.000 0.435 17 K N -0.211 120.108 120.400 -0.135 0.000 2.103 17 K HA -0.146 4.174 4.320 0.000 0.000 0.204 17 K C 2.218 178.912 176.600 0.157 0.000 1.052 17 K CA 0.823 57.202 56.287 0.153 0.000 0.945 17 K CB -0.048 32.519 32.500 0.111 0.000 0.722 17 K HN 0.081 nan 8.250 nan 0.000 0.443 18 R N 1.268 121.812 120.500 0.074 0.000 2.081 18 R HA -0.172 4.168 4.340 0.000 0.000 0.235 18 R C 1.998 178.371 176.300 0.122 0.000 1.131 18 R CA 1.627 57.775 56.100 0.080 0.000 0.960 18 R CB 0.010 30.334 30.300 0.040 0.000 0.856 18 R HN 0.028 nan 8.270 nan 0.000 0.436 19 E N -0.324 119.971 120.200 0.158 0.000 2.047 19 E HA -0.164 4.187 4.350 0.000 0.000 0.191 19 E C 1.494 178.295 176.600 0.335 0.000 0.987 19 E CA 1.287 57.829 56.400 0.236 0.000 0.799 19 E CB -0.345 29.539 29.700 0.307 0.000 0.752 19 E HN 0.360 nan 8.360 nan 0.000 0.449 20 F N 1.009 121.084 119.950 0.208 0.000 2.250 20 F HA -0.161 4.366 4.527 0.000 0.000 0.301 20 F C 1.885 177.737 175.800 0.086 0.000 1.077 20 F CA 1.623 59.703 58.000 0.133 0.000 1.348 20 F CB -0.237 38.719 39.000 -0.073 0.000 1.040 20 F HN 0.089 nan 8.300 nan 0.000 0.509 21 N N -0.149 118.665 118.700 0.191 0.000 2.309 21 N HA -0.157 4.583 4.740 0.000 0.000 0.182 21 N C 1.654 177.171 175.510 0.011 0.000 1.018 21 N CA 1.375 54.477 53.050 0.085 0.000 0.876 21 N CB -0.047 38.501 38.487 0.101 0.000 0.972 21 N HN 0.211 nan 8.380 nan 0.000 0.434 22 E N -0.581 119.638 120.200 0.032 0.000 2.102 22 E HA 0.064 4.414 4.350 0.000 0.000 0.190 22 E C -0.144 176.449 176.600 -0.011 0.000 0.971 22 E CA 0.559 56.969 56.400 0.017 0.000 0.821 22 E CB -0.073 29.652 29.700 0.042 0.000 0.777 22 E HN 0.231 nan 8.360 nan 0.000 0.460 23 N N -0.169 118.524 118.700 -0.013 0.000 2.503 23 N HA 0.135 4.876 4.740 0.000 0.000 0.287 23 N C -0.184 175.282 175.510 -0.073 0.000 1.096 23 N CA -0.181 52.856 53.050 -0.021 0.000 0.936 23 N CB 1.115 39.629 38.487 0.044 0.000 1.570 23 N HN -0.199 nan 8.380 nan 0.000 0.504 24 R N 1.595 121.922 120.500 -0.289 0.000 2.339 24 R HA 0.065 4.405 4.340 0.000 0.000 0.199 24 R C -0.281 175.815 176.300 -0.340 0.000 1.018 24 R CA 0.867 56.620 56.100 -0.579 0.000 1.036 24 R CB 0.034 29.856 30.300 -0.796 0.000 0.899 24 R HN 0.445 nan 8.270 nan 0.000 0.473 25 Y N -0.250 120.090 120.300 0.067 0.000 2.446 25 Y HA 0.412 4.962 4.550 0.000 0.000 0.345 25 Y C -0.095 175.709 175.900 -0.160 0.000 0.984 25 Y CA -0.914 57.185 58.100 -0.002 0.000 1.058 25 Y CB 1.645 40.096 38.460 -0.014 0.000 1.220 25 Y HN -0.191 nan 8.280 nan 0.000 0.455 26 L N 2.995 124.105 121.223 -0.188 0.000 2.329 26 L HA 0.526 4.866 4.340 0.000 0.000 0.279 26 L C 0.001 176.804 176.870 -0.112 0.000 1.014 26 L CA -0.774 53.889 54.840 -0.296 0.000 0.814 26 L CB 2.052 43.751 42.059 -0.599 0.000 1.257 26 L HN 0.797 nan 8.230 nan 0.000 0.424 27 T N -1.298 113.209 114.554 -0.078 0.000 2.874 27 T HA 0.284 4.635 4.350 0.000 0.000 0.281 27 T C 1.107 175.778 174.700 -0.049 0.000 0.994 27 T CA 0.060 62.135 62.100 -0.041 0.000 1.015 27 T CB 1.549 70.400 68.868 -0.028 0.000 1.028 27 T HN 0.703 nan 8.240 nan 0.000 0.523 28 E N 0.562 120.745 120.200 -0.029 0.000 2.204 28 E HA -0.131 4.220 4.350 0.000 0.000 0.195 28 E C 2.131 178.718 176.600 -0.021 0.000 0.990 28 E CA 1.582 57.969 56.400 -0.022 0.000 0.821 28 E CB -0.646 29.048 29.700 -0.010 0.000 0.750 28 E HN 0.830 nan 8.360 nan 0.000 0.477 29 R N -0.415 120.072 120.500 -0.020 0.000 2.061 29 R HA -0.135 4.205 4.340 0.000 0.000 0.230 29 R C 2.592 178.880 176.300 -0.020 0.000 1.140 29 R CA 1.854 57.945 56.100 -0.016 0.000 0.940 29 R CB -0.183 30.109 30.300 -0.013 0.000 0.839 29 R HN 0.308 nan 8.270 nan 0.000 0.429 30 R N 0.766 121.248 120.500 -0.029 0.000 2.092 30 R HA -0.041 4.299 4.340 0.000 0.000 0.231 30 R C 2.315 178.590 176.300 -0.041 0.000 1.119 30 R CA 1.714 57.794 56.100 -0.032 0.000 0.970 30 R CB -0.451 29.825 30.300 -0.041 0.000 0.864 30 R HN 0.267 nan 8.270 nan 0.000 0.440 31 R N -0.067 120.398 120.500 -0.059 0.000 2.096 31 R HA -0.146 4.195 4.340 0.000 0.000 0.235 31 R C 2.062 178.352 176.300 -0.017 0.000 1.127 31 R CA 1.931 57.999 56.100 -0.053 0.000 0.968 31 R CB -0.065 30.199 30.300 -0.060 0.000 0.861 31 R HN 0.376 nan 8.270 nan 0.000 0.440 32 Q N -0.359 119.434 119.800 -0.012 0.000 2.046 32 Q HA -0.179 4.162 4.340 0.000 0.000 0.200 32 Q C 2.290 178.290 176.000 -0.001 0.000 0.975 32 Q CA 1.483 57.285 55.803 -0.002 0.000 0.836 32 Q CB 0.020 28.757 28.738 -0.002 0.000 0.896 32 Q HN 0.395 nan 8.270 nan 0.000 0.428 33 Q N 0.525 120.322 119.800 -0.005 0.000 1.956 33 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 33 Q C 2.297 178.297 176.000 -0.000 0.000 0.998 33 Q CA 1.307 57.108 55.803 -0.003 0.000 0.855 33 Q CB -0.475 28.260 28.738 -0.004 0.000 0.928 33 Q HN 0.427 nan 8.270 nan 0.000 0.418 34 L N 0.669 121.891 121.223 -0.001 0.000 2.129 34 L HA -0.231 4.109 4.340 0.000 0.000 0.212 34 L C 2.750 179.622 176.870 0.004 0.000 1.087 34 L CA 1.209 56.050 54.840 0.001 0.000 0.757 34 L CB -0.515 41.548 42.059 0.007 0.000 0.896 34 L HN 0.276 nan 8.230 nan 0.000 0.434 35 S N -1.197 114.509 115.700 0.010 0.000 2.368 35 S HA -0.207 4.263 4.470 0.000 0.000 0.225 35 S C 2.259 176.868 174.600 0.015 0.000 1.030 35 S CA 1.792 60.004 58.200 0.020 0.000 0.999 35 S CB -0.061 63.153 63.200 0.023 0.000 0.844 35 S HN 0.432 nan 8.310 nan 0.000 0.459 36 S N 0.387 116.093 115.700 0.010 0.000 2.371 36 S HA -0.011 4.459 4.470 0.000 0.000 0.224 36 S C 1.768 176.371 174.600 0.005 0.000 1.029 36 S CA 1.258 59.462 58.200 0.007 0.000 0.978 36 S CB -0.457 62.746 63.200 0.005 0.000 0.833 36 S HN 0.678 nan 8.310 nan 0.000 0.466 37 E N 0.393 120.595 120.200 0.003 0.000 2.106 37 E HA -0.008 4.342 4.350 0.000 0.000 0.192 37 E C 1.796 178.395 176.600 -0.001 0.000 0.984 37 E CA 1.080 57.480 56.400 -0.000 0.000 0.806 37 E CB -0.088 29.610 29.700 -0.002 0.000 0.750 37 E HN 0.484 nan 8.360 nan 0.000 0.458 38 L N -0.882 120.341 121.223 -0.000 0.000 2.477 38 L HA 0.211 4.551 4.340 0.000 0.000 0.220 38 L C 1.246 178.124 176.870 0.014 0.000 1.106 38 L CA 0.271 55.111 54.840 0.000 0.000 0.851 38 L CB 0.150 42.202 42.059 -0.012 0.000 0.994 38 L HN 0.243 nan 8.230 nan 0.000 0.462 39 G N 1.361 110.171 108.800 0.016 0.000 2.198 39 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 39 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 39 G C -0.143 174.777 174.900 0.032 0.000 1.042 39 G CA -0.065 45.046 45.100 0.019 0.000 0.791 39 G HN 0.207 nan 8.290 nan 0.000 0.502 40 L N 0.192 121.444 121.223 0.048 0.000 2.346 40 L HA 0.402 4.742 4.340 0.000 0.000 0.276 40 L C 0.586 177.501 176.870 0.075 0.000 1.006 40 L CA -1.111 53.781 54.840 0.086 0.000 0.817 40 L CB 1.521 43.657 42.059 0.130 0.000 1.272 40 L HN 0.238 nan 8.230 nan 0.000 0.421 41 N N 2.298 121.045 118.700 0.079 0.000 2.458 41 N HA -0.061 4.679 4.740 0.000 0.000 0.258 41 N C 0.809 176.369 175.510 0.084 0.000 1.219 41 N CA 0.390 53.480 53.050 0.067 0.000 0.902 41 N CB 1.127 39.650 38.487 0.060 0.000 1.076 41 N HN 0.667 nan 8.380 nan 0.000 0.455 42 E N 2.369 122.606 120.200 0.063 0.000 2.130 42 E HA -0.229 4.121 4.350 0.000 0.000 0.196 42 E C 1.514 178.166 176.600 0.086 0.000 0.998 42 E CA 1.517 57.954 56.400 0.063 0.000 0.806 42 E CB -0.025 29.699 29.700 0.040 0.000 0.738 42 E HN 0.735 nan 8.360 nan 0.000 0.459 43 A N 1.003 123.875 122.820 0.086 0.000 1.933 43 A HA -0.215 4.105 4.320 0.000 0.000 0.218 43 A C 2.072 179.745 177.584 0.149 0.000 1.175 43 A CA 1.100 53.198 52.037 0.100 0.000 0.628 43 A CB -0.247 18.801 19.000 0.081 0.000 0.814 43 A HN 0.131 nan 8.150 nan 0.000 0.444 44 Q N -0.328 119.578 119.800 0.178 0.000 2.124 44 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 44 Q C 2.119 178.318 176.000 0.331 0.000 0.977 44 Q CA 1.329 57.306 55.803 0.289 0.000 0.850 44 Q CB -0.376 28.562 28.738 0.334 0.000 0.901 44 Q HN 0.788 nan 8.270 nan 0.000 0.429 45 I N 0.662 121.376 120.570 0.240 0.000 2.252 45 I HA -0.258 3.912 4.170 0.000 0.000 0.245 45 I C 2.575 178.904 176.117 0.354 0.000 1.102 45 I CA 1.023 62.465 61.300 0.237 0.000 1.385 45 I CB -0.240 37.846 38.000 0.143 0.000 1.064 45 I HN 0.160 nan 8.210 nan 0.000 0.414 46 K N 1.301 121.839 120.400 0.231 0.000 2.026 46 K HA -0.189 4.131 4.320 0.000 0.000 0.208 46 K C 2.115 178.865 176.600 0.251 0.000 1.048 46 K CA 1.484 57.893 56.287 0.203 0.000 0.929 46 K CB 0.077 32.652 32.500 0.125 0.000 0.713 46 K HN 0.141 nan 8.250 nan 0.000 0.439 47 I N 0.116 120.824 120.570 0.230 0.000 2.394 47 I HA -0.219 3.952 4.170 0.000 0.000 0.251 47 I C 2.111 178.353 176.117 0.208 0.000 1.136 47 I CA 0.935 62.352 61.300 0.195 0.000 1.425 47 I CB -1.184 36.922 38.000 0.176 0.000 1.079 47 I HN 0.434 nan 8.210 nan 0.000 0.425 48 W N 1.335 122.675 121.300 0.067 0.000 2.358 48 W HA -0.237 4.423 4.660 0.000 0.000 0.303 48 W C 2.366 178.803 176.519 -0.137 0.000 1.208 48 W CA 1.421 58.708 57.345 -0.098 0.000 1.274 48 W CB -0.502 28.767 29.460 -0.319 0.000 1.138 48 W HN -0.057 nan 8.180 nan 0.000 0.515 49 F N 0.909 120.967 119.950 0.179 0.000 2.146 49 F HA -0.137 4.390 4.527 0.000 0.000 0.298 49 F C 2.619 178.378 175.800 -0.068 0.000 1.096 49 F CA 2.236 60.280 58.000 0.074 0.000 1.275 49 F CB -0.871 38.258 39.000 0.216 0.000 1.008 49 F HN -0.201 nan 8.300 nan 0.000 0.480 50 K N 0.278 120.768 120.400 0.150 0.000 2.002 50 K HA -0.204 4.117 4.320 0.000 0.000 0.209 50 K C 1.961 178.525 176.600 -0.060 0.000 1.048 50 K CA 1.767 58.090 56.287 0.061 0.000 0.930 50 K CB -0.214 32.337 32.500 0.085 0.000 0.714 50 K HN 0.139 nan 8.250 nan 0.000 0.438 51 N N 1.220 119.841 118.700 -0.131 0.000 2.120 51 N HA -0.184 4.556 4.740 0.000 0.000 0.188 51 N C 1.720 177.026 175.510 -0.341 0.000 1.024 51 N CA 1.307 54.237 53.050 -0.200 0.000 0.852 51 N CB -0.223 38.145 38.487 -0.198 0.000 1.003 51 N HN 0.223 nan 8.380 nan 0.000 0.424 52 K N 1.488 121.514 120.400 -0.623 0.000 2.097 52 K HA 0.008 4.328 4.320 0.000 0.000 0.206 52 K C 1.979 178.310 176.600 -0.448 0.000 1.049 52 K CA 0.995 56.758 56.287 -0.872 0.000 0.933 52 K CB 0.057 31.447 32.500 -1.851 0.000 0.717 52 K HN 0.052 nan 8.250 nan 0.000 0.442 53 R N -0.395 119.994 120.500 -0.185 0.000 2.120 53 R HA -0.060 4.280 4.340 0.000 0.000 0.234 53 R C 2.249 178.533 176.300 -0.028 0.000 1.123 53 R CA 1.194 57.307 56.100 0.022 0.000 0.975 53 R CB -0.292 30.013 30.300 0.007 0.000 0.866 53 R HN 0.309 nan 8.270 nan 0.000 0.446 54 A N 1.200 123.976 122.820 -0.074 0.000 1.897 54 A HA -0.166 4.154 4.320 0.000 0.000 0.215 54 A C 2.023 179.563 177.584 -0.074 0.000 1.181 54 A CA 1.344 53.347 52.037 -0.056 0.000 0.620 54 A CB -0.201 18.766 19.000 -0.055 0.000 0.821 54 A HN 0.088 nan 8.150 nan 0.000 0.443 55 K N 0.362 120.684 120.400 -0.129 0.000 2.026 55 K HA -0.069 4.251 4.320 0.000 0.000 0.208 55 K C 1.555 178.100 176.600 -0.092 0.000 1.048 55 K CA 1.656 57.866 56.287 -0.128 0.000 0.929 55 K CB -0.443 31.938 32.500 -0.199 0.000 0.713 55 K HN 0.313 nan 8.250 nan 0.000 0.439 56 I N 1.294 121.812 120.570 -0.088 0.000 2.361 56 I HA -0.155 4.015 4.170 0.000 0.000 0.251 56 I C 1.442 177.556 176.117 -0.006 0.000 1.133 56 I CA 0.976 62.261 61.300 -0.024 0.000 1.413 56 I CB -1.132 36.905 38.000 0.061 0.000 1.073 56 I HN 0.306 nan 8.210 nan 0.000 0.424 57 K N 0.000 120.396 120.400 -0.007 0.000 0.000 57 K HA 0.000 4.320 4.320 0.000 0.000 0.000 57 K CA 0.000 56.288 56.287 0.001 0.000 0.000 57 K CB 0.000 32.506 32.500 0.010 0.000 0.000 57 K HN 0.000 nan 8.250 nan 0.000 0.000