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 1rh5_1_B DATA FIRST_RESID 11 DATA SEQUENCE LKEFIEECRR VWLVLKKPTK DEYLAVAKVT ALGISLLGII GYIIHVPATY DATA SEQUENCE IKGILK 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.908 176.870 0.064 0.000 1.165 11 L CA 0.000 54.859 54.840 0.031 0.000 0.813 11 L CB 0.000 42.070 42.059 0.018 0.000 0.961 12 K N -0.373 120.070 120.400 0.071 0.000 2.491 12 K HA 0.333 4.652 4.320 -0.001 0.000 0.211 12 K C 1.301 177.953 176.600 0.087 0.000 1.210 12 K CA 0.642 56.974 56.287 0.075 0.000 1.003 12 K CB 0.491 33.019 32.500 0.046 0.000 1.009 12 K HN 0.318 nan 8.250 nan 0.000 0.577 13 E N -0.276 119.981 120.200 0.095 0.000 2.204 13 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 13 E C 1.289 177.961 176.600 0.120 0.000 0.990 13 E CA 0.990 57.443 56.400 0.088 0.000 0.821 13 E CB -0.086 29.664 29.700 0.083 0.000 0.750 13 E HN 0.281 nan 8.360 nan 0.000 0.477 14 F N 1.316 121.269 119.950 0.004 0.000 2.084 14 F HA -0.165 4.361 4.527 -0.001 0.000 0.296 14 F C 1.979 177.779 175.800 -0.000 0.000 1.111 14 F CA 0.981 58.982 58.000 0.001 0.000 1.224 14 F CB 0.022 39.019 39.000 -0.005 0.000 0.991 14 F HN -0.132 nan 8.300 nan 0.000 0.471 15 I N 0.983 121.591 120.570 0.063 0.000 2.502 15 I HA -0.261 3.908 4.170 -0.001 0.000 0.258 15 I C 2.092 178.161 176.117 -0.081 0.000 1.172 15 I CA 1.482 62.754 61.300 -0.047 0.000 1.430 15 I CB -0.907 37.107 38.000 0.023 0.000 1.086 15 I HN 0.291 nan 8.210 nan 0.000 0.440 16 E N 0.913 121.087 120.200 -0.042 0.000 2.014 16 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 16 E C 2.034 178.607 176.600 -0.045 0.000 0.980 16 E CA 1.151 57.541 56.400 -0.017 0.000 0.807 16 E CB -0.207 29.499 29.700 0.011 0.000 0.770 16 E HN 0.279 nan 8.360 nan 0.000 0.451 17 E N 0.237 120.387 120.200 -0.083 0.000 2.187 17 E HA -0.218 4.131 4.350 -0.001 0.000 0.199 17 E C 2.266 178.789 176.600 -0.129 0.000 1.004 17 E CA 1.174 57.518 56.400 -0.093 0.000 0.813 17 E CB -0.704 28.936 29.700 -0.101 0.000 0.736 17 E HN 0.384 nan 8.360 nan 0.000 0.468 18 C N 0.487 119.644 119.300 -0.239 0.000 2.436 18 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 18 C C 2.661 177.664 174.990 0.022 0.000 1.241 18 C CA 0.674 59.568 59.018 -0.206 0.000 1.721 18 C CB -0.938 26.604 27.740 -0.331 0.000 2.043 18 C HN 0.470 nan 8.230 nan 0.000 0.472 19 R N 0.405 120.957 120.500 0.086 0.000 2.117 19 R HA -0.139 4.201 4.340 -0.001 0.000 0.243 19 R C 2.457 178.897 176.300 0.233 0.000 1.143 19 R CA 1.184 57.491 56.100 0.345 0.000 0.968 19 R CB -0.323 30.143 30.300 0.277 0.000 0.863 19 R HN 0.533 nan 8.270 nan 0.000 0.444 20 R N 0.413 120.971 120.500 0.096 0.000 2.088 20 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 20 R C 2.335 178.665 176.300 0.050 0.000 1.136 20 R CA 1.475 57.603 56.100 0.046 0.000 0.926 20 R CB -0.934 29.375 30.300 0.015 0.000 0.837 20 R HN 0.145 nan 8.270 nan 0.000 0.429 21 V N -0.344 119.604 119.914 0.056 0.000 2.515 21 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 21 V C 1.975 178.143 176.094 0.124 0.000 1.058 21 V CA 1.322 63.657 62.300 0.059 0.000 1.064 21 V CB -0.642 31.202 31.823 0.035 0.000 0.675 21 V HN 0.437 nan 8.190 nan 0.000 0.461 22 W N 0.628 121.897 121.300 -0.051 0.000 2.421 22 W HA -0.119 4.541 4.660 -0.000 0.000 0.270 22 W C 1.867 178.369 176.519 -0.028 0.000 1.233 22 W CA 1.323 58.644 57.345 -0.040 0.000 1.226 22 W CB -0.169 29.263 29.460 -0.047 0.000 1.121 22 W HN 0.298 nan 8.180 nan 0.000 0.579 23 L N 0.121 121.286 121.223 -0.096 0.000 2.416 23 L HA 0.126 4.465 4.340 -0.001 0.000 0.216 23 L C 1.467 178.258 176.870 -0.131 0.000 1.098 23 L CA 1.198 55.897 54.840 -0.235 0.000 0.840 23 L CB -0.439 41.518 42.059 -0.171 0.000 0.981 23 L HN -0.185 nan 8.230 nan 0.000 0.462 24 V N 0.745 120.627 119.914 -0.053 0.000 3.563 24 V HA 0.038 4.158 4.120 -0.001 0.000 0.299 24 V C 0.935 177.017 176.094 -0.020 0.000 1.290 24 V CA 0.012 62.294 62.300 -0.031 0.000 1.201 24 V CB -1.001 30.818 31.823 -0.007 0.000 1.045 24 V HN 0.144 nan 8.190 nan 0.000 0.425 25 L N 2.177 123.380 121.223 -0.034 0.000 2.454 25 L HA 0.241 4.580 4.340 -0.001 0.000 0.284 25 L C 0.597 177.454 176.870 -0.021 0.000 1.139 25 L CA -0.243 54.593 54.840 -0.008 0.000 0.911 25 L CB 0.251 42.316 42.059 0.010 0.000 1.262 25 L HN 0.084 nan 8.230 nan 0.000 0.453 26 K N 4.882 125.278 120.400 -0.006 0.000 2.292 26 K HA 0.106 4.425 4.320 -0.001 0.000 0.290 26 K C -0.025 176.578 176.600 0.005 0.000 1.083 26 K CA -0.133 56.150 56.287 -0.007 0.000 0.918 26 K CB 0.303 32.802 32.500 -0.002 0.000 1.089 26 K HN 0.228 nan 8.250 nan 0.000 0.473 27 K N 4.742 125.141 120.400 -0.002 0.000 2.518 27 K HA 0.017 4.336 4.320 -0.001 0.000 0.276 27 K C -2.040 174.573 176.600 0.022 0.000 0.974 27 K CA -1.139 55.153 56.287 0.009 0.000 0.986 27 K CB 0.214 32.710 32.500 -0.007 0.000 0.901 27 K HN 0.461 nan 8.250 nan 0.000 0.497 28 P HA 0.003 nan 4.420 nan 0.000 0.271 28 P C -1.055 176.278 177.300 0.054 0.000 1.226 28 P CA -0.154 62.988 63.100 0.070 0.000 0.765 28 P CB 0.567 32.351 31.700 0.140 0.000 0.835 29 T N 0.677 115.262 114.554 0.052 0.000 2.817 29 T HA 0.087 4.436 4.350 -0.001 0.000 0.295 29 T C 1.198 175.937 174.700 0.064 0.000 0.958 29 T CA -0.567 61.557 62.100 0.040 0.000 1.157 29 T CB 0.656 69.544 68.868 0.033 0.000 0.898 29 T HN 0.126 nan 8.240 nan 0.000 0.536 30 K N 2.030 122.450 120.400 0.033 0.000 2.218 30 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 30 K C 1.631 178.281 176.600 0.085 0.000 1.046 30 K CA 1.523 57.833 56.287 0.038 0.000 0.933 30 K CB -0.319 32.171 32.500 -0.018 0.000 0.728 30 K HN 0.770 nan 8.250 nan 0.000 0.454 31 D N -0.324 120.111 120.400 0.058 0.000 2.097 31 D HA -0.211 4.428 4.640 -0.001 0.000 0.195 31 D C 1.784 178.124 176.300 0.067 0.000 0.989 31 D CA 1.198 55.230 54.000 0.052 0.000 0.827 31 D CB -0.348 40.471 40.800 0.031 0.000 0.966 31 D HN 0.531 nan 8.370 nan 0.000 0.456 32 E N -0.131 120.112 120.200 0.072 0.000 2.072 32 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 32 E C 2.226 178.875 176.600 0.082 0.000 0.985 32 E CA 0.380 56.817 56.400 0.062 0.000 0.801 32 E CB -0.377 29.354 29.700 0.052 0.000 0.750 32 E HN 0.302 nan 8.360 nan 0.000 0.452 33 Y N 1.466 121.767 120.300 0.001 0.000 2.053 33 Y HA -0.282 4.267 4.550 -0.002 0.000 0.277 33 Y C 2.039 177.939 175.900 0.001 0.000 1.159 33 Y CA 2.228 60.329 58.100 0.001 0.000 1.125 33 Y CB -0.267 38.194 38.460 0.001 0.000 0.969 33 Y HN 0.056 nan 8.280 nan 0.000 0.492 34 L N -0.370 121.008 121.223 0.258 0.000 2.127 34 L HA -0.281 4.058 4.340 -0.001 0.000 0.211 34 L C 2.727 179.610 176.870 0.022 0.000 1.089 34 L CA 0.947 55.873 54.840 0.142 0.000 0.757 34 L CB -1.180 40.954 42.059 0.125 0.000 0.899 34 L HN 0.427 nan 8.230 nan 0.000 0.434 35 A N 0.373 123.200 122.820 0.013 0.000 1.829 35 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 35 A C 2.263 179.817 177.584 -0.050 0.000 1.207 35 A CA 2.146 54.175 52.037 -0.012 0.000 0.622 35 A CB -1.068 17.929 19.000 -0.004 0.000 0.846 35 A HN 0.150 nan 8.150 nan 0.000 0.447 36 V N 0.120 119.984 119.914 -0.085 0.000 2.453 36 V HA -0.271 3.848 4.120 -0.001 0.000 0.252 36 V C 2.969 178.970 176.094 -0.155 0.000 1.068 36 V CA 2.034 64.264 62.300 -0.117 0.000 1.070 36 V CB -1.481 30.257 31.823 -0.143 0.000 0.664 36 V HN 0.661 nan 8.190 nan 0.000 0.461 37 A N 0.023 122.714 122.820 -0.216 0.000 1.930 37 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 37 A C 2.305 179.836 177.584 -0.088 0.000 1.175 37 A CA 1.927 53.843 52.037 -0.201 0.000 0.627 37 A CB -0.339 18.533 19.000 -0.214 0.000 0.815 37 A HN 0.570 nan 8.150 nan 0.000 0.443 38 K N -0.918 119.449 120.400 -0.055 0.000 2.186 38 K HA 0.092 4.411 4.320 -0.001 0.000 0.202 38 K C 1.786 178.367 176.600 -0.031 0.000 1.052 38 K CA 0.864 57.133 56.287 -0.029 0.000 0.965 38 K CB -0.197 32.296 32.500 -0.012 0.000 0.746 38 K HN 0.237 nan 8.250 nan 0.000 0.457 39 V N 1.740 121.630 119.914 -0.039 0.000 2.379 39 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 39 V C 2.363 178.436 176.094 -0.035 0.000 1.044 39 V CA 2.542 64.823 62.300 -0.033 0.000 1.036 39 V CB -0.305 31.499 31.823 -0.033 0.000 0.664 39 V HN 0.575 nan 8.190 nan 0.000 0.453 40 T N -1.352 113.173 114.554 -0.048 0.000 2.668 40 T HA -0.086 4.263 4.350 -0.001 0.000 0.262 40 T C 2.019 176.697 174.700 -0.035 0.000 1.045 40 T CA 1.545 63.619 62.100 -0.044 0.000 1.152 40 T CB -0.924 67.909 68.868 -0.059 0.000 0.864 40 T HN 0.557 nan 8.240 nan 0.000 0.419 41 A N 1.684 124.481 122.820 -0.038 0.000 1.917 41 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 41 A C 2.395 179.966 177.584 -0.022 0.000 1.182 41 A CA 1.843 53.864 52.037 -0.027 0.000 0.633 41 A CB -1.176 17.810 19.000 -0.024 0.000 0.819 41 A HN 0.459 nan 8.150 nan 0.000 0.448 42 L N -0.090 121.120 121.223 -0.022 0.000 2.012 42 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 42 L C 2.551 179.411 176.870 -0.017 0.000 1.073 42 L CA 2.308 57.137 54.840 -0.019 0.000 0.748 42 L CB -1.125 40.924 42.059 -0.017 0.000 0.891 42 L HN 0.357 nan 8.230 nan 0.000 0.431 43 G N -0.586 108.203 108.800 -0.017 0.000 2.421 43 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 43 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 43 G C 1.652 176.545 174.900 -0.011 0.000 1.171 43 G CA 1.039 46.131 45.100 -0.013 0.000 0.775 43 G HN 0.454 nan 8.290 nan 0.000 0.543 44 I N 1.419 121.981 120.570 -0.014 0.000 2.315 44 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 44 I C 2.926 179.038 176.117 -0.009 0.000 1.125 44 I CA 1.369 62.662 61.300 -0.011 0.000 1.392 44 I CB -0.206 37.786 38.000 -0.013 0.000 1.065 44 I HN 0.141 nan 8.210 nan 0.000 0.424 45 S N 0.789 116.481 115.700 -0.015 0.000 2.371 45 S HA -0.132 4.337 4.470 -0.001 0.000 0.224 45 S C 1.866 176.458 174.600 -0.014 0.000 1.029 45 S CA 0.851 59.039 58.200 -0.020 0.000 0.978 45 S CB -0.446 62.738 63.200 -0.026 0.000 0.833 45 S HN 0.316 nan 8.310 nan 0.000 0.466 46 L N 2.586 123.803 121.223 -0.009 0.000 1.971 46 L HA -0.075 4.264 4.340 -0.001 0.000 0.215 46 L C 2.009 178.883 176.870 0.006 0.000 1.072 46 L CA 1.737 56.575 54.840 -0.003 0.000 0.758 46 L CB -1.060 40.997 42.059 -0.003 0.000 0.889 46 L HN 0.281 nan 8.230 nan 0.000 0.433 47 L N -0.605 120.622 121.223 0.006 0.000 1.989 47 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 47 L C 2.604 179.489 176.870 0.024 0.000 1.071 47 L CA 1.521 56.369 54.840 0.013 0.000 0.749 47 L CB -1.723 40.341 42.059 0.008 0.000 0.890 47 L HN 0.504 nan 8.230 nan 0.000 0.431 48 G N 0.498 109.309 108.800 0.019 0.000 2.476 48 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 48 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 48 G C 1.591 176.527 174.900 0.061 0.000 1.164 48 G CA 0.979 46.099 45.100 0.034 0.000 0.768 48 G HN 0.287 nan 8.290 nan 0.000 0.560 49 I N 0.567 121.151 120.570 0.023 0.000 2.163 49 I HA -0.180 3.989 4.170 -0.001 0.000 0.243 49 I C 2.723 178.896 176.117 0.094 0.000 1.085 49 I CA 0.852 62.164 61.300 0.021 0.000 1.347 49 I CB -0.221 37.769 38.000 -0.017 0.000 1.044 49 I HN 0.180 nan 8.210 nan 0.000 0.408 50 I N 0.627 121.238 120.570 0.068 0.000 2.099 50 I HA -0.257 3.912 4.170 -0.001 0.000 0.239 50 I C 2.655 178.833 176.117 0.101 0.000 1.066 50 I CA 1.860 63.204 61.300 0.073 0.000 1.324 50 I CB -1.070 36.957 38.000 0.046 0.000 1.037 50 I HN 0.291 nan 8.210 nan 0.000 0.401 51 G N -0.695 108.162 108.800 0.095 0.000 2.479 51 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.220 51 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.220 51 G C 1.570 176.562 174.900 0.153 0.000 1.115 51 G CA 0.633 45.792 45.100 0.097 0.000 0.757 51 G HN 0.417 nan 8.290 nan 0.000 0.560 52 Y N 0.722 121.051 120.300 0.048 0.000 2.231 52 Y HA 0.155 4.704 4.550 -0.001 0.000 0.294 52 Y C 2.569 178.510 175.900 0.068 0.000 1.120 52 Y CA 0.783 58.924 58.100 0.069 0.000 1.141 52 Y CB 0.022 38.506 38.460 0.039 0.000 1.022 52 Y HN 0.123 nan 8.280 nan 0.000 0.523 53 I N 0.125 120.868 120.570 0.288 0.000 2.423 53 I HA -0.328 3.842 4.170 -0.001 0.000 0.254 53 I C 1.767 177.928 176.117 0.074 0.000 1.151 53 I CA 1.455 62.858 61.300 0.172 0.000 1.421 53 I CB -0.263 37.815 38.000 0.128 0.000 1.079 53 I HN 0.357 nan 8.210 nan 0.000 0.431 54 I N -0.915 119.699 120.570 0.072 0.000 2.685 54 I HA -0.173 3.996 4.170 -0.001 0.000 0.251 54 I C 2.575 178.710 176.117 0.029 0.000 1.102 54 I CA 0.590 61.918 61.300 0.047 0.000 1.442 54 I CB -0.475 37.561 38.000 0.059 0.000 1.194 54 I HN 0.130 nan 8.210 nan 0.000 0.448 55 H N 1.284 120.321 119.070 -0.055 0.000 2.267 55 H HA -0.169 4.386 4.556 -0.001 0.000 0.297 55 H C 2.180 177.431 175.328 -0.129 0.000 1.080 55 H CA 2.494 58.492 56.048 -0.082 0.000 1.278 55 H CB -0.306 29.405 29.762 -0.085 0.000 1.365 55 H HN -0.030 nan 8.280 nan 0.000 0.489 56 V N 1.904 121.653 119.914 -0.276 0.000 2.231 56 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 56 V C -0.344 175.624 176.094 -0.208 0.000 1.058 56 V CA 2.679 64.764 62.300 -0.359 0.000 1.022 56 V CB -1.431 30.045 31.823 -0.578 0.000 0.640 56 V HN 0.563 nan 8.190 nan 0.000 0.445 57 P HA -0.162 nan 4.420 nan 0.000 0.217 57 P C 1.572 178.877 177.300 0.008 0.000 1.150 57 P CA 2.293 65.383 63.100 -0.018 0.000 0.832 57 P CB -0.107 31.589 31.700 -0.008 0.000 0.787 58 A N -0.057 122.723 122.820 -0.067 0.000 1.933 58 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 58 A C 2.307 179.824 177.584 -0.112 0.000 1.175 58 A CA 2.329 54.323 52.037 -0.073 0.000 0.628 58 A CB -1.822 17.132 19.000 -0.077 0.000 0.814 58 A HN 0.221 nan 8.150 nan 0.000 0.444 59 T N -1.411 113.016 114.554 -0.213 0.000 2.737 59 T HA -0.162 4.187 4.350 -0.001 0.000 0.265 59 T C 1.806 176.466 174.700 -0.068 0.000 1.038 59 T CA 1.483 63.457 62.100 -0.210 0.000 1.144 59 T CB -0.530 68.122 68.868 -0.359 0.000 0.866 59 T HN 0.517 nan 8.240 nan 0.000 0.434 60 Y N 2.314 122.523 120.300 -0.152 0.000 2.069 60 Y HA -0.244 4.305 4.550 -0.001 0.000 0.278 60 Y C 1.935 177.791 175.900 -0.073 0.000 1.175 60 Y CA 0.957 58.999 58.100 -0.096 0.000 1.134 60 Y CB -0.810 37.600 38.460 -0.084 0.000 0.965 60 Y HN 0.211 nan 8.280 nan 0.000 0.498 61 I N 0.112 120.604 120.570 -0.130 0.000 2.060 61 I HA -0.369 3.801 4.170 -0.001 0.000 0.233 61 I C 2.384 178.406 176.117 -0.159 0.000 1.054 61 I CA 1.959 63.144 61.300 -0.192 0.000 1.318 61 I CB -0.690 37.266 38.000 -0.073 0.000 1.054 61 I HN 0.056 nan 8.210 nan 0.000 0.395 62 K N 0.960 121.299 120.400 -0.102 0.000 2.148 62 K HA -0.245 4.074 4.320 -0.001 0.000 0.213 62 K C 2.024 178.569 176.600 -0.092 0.000 1.050 62 K CA 1.900 58.137 56.287 -0.083 0.000 0.932 62 K CB -0.725 31.735 32.500 -0.068 0.000 0.717 62 K HN 0.605 nan 8.250 nan 0.000 0.462 63 G N 0.710 109.443 108.800 -0.111 0.000 2.426 63 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.214 63 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.214 63 G C 1.476 176.292 174.900 -0.140 0.000 1.156 63 G CA 0.155 45.193 45.100 -0.104 0.000 0.802 63 G HN 0.195 nan 8.290 nan 0.000 0.534 64 I N 0.275 120.703 120.570 -0.236 0.000 2.252 64 I HA -0.068 4.101 4.170 -0.001 0.000 0.245 64 I C 2.604 178.621 176.117 -0.166 0.000 1.102 64 I CA 0.783 61.925 61.300 -0.263 0.000 1.385 64 I CB 0.072 37.785 38.000 -0.479 0.000 1.064 64 I HN 0.122 nan 8.210 nan 0.000 0.414 65 L N 0.270 121.405 121.223 -0.146 0.000 2.056 65 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 65 L C 1.720 178.546 176.870 -0.073 0.000 1.078 65 L CA 0.797 55.579 54.840 -0.097 0.000 0.749 65 L CB -0.584 41.426 42.059 -0.082 0.000 0.901 65 L HN 0.162 nan 8.230 nan 0.000 0.433 66 K N 0.000 120.357 120.400 -0.071 0.000 0.000 66 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 66 K CA 0.000 56.256 56.287 -0.052 0.000 0.000 66 K CB 0.000 32.471 32.500 -0.048 0.000 0.000 66 K HN 0.000 nan 8.250 nan 0.000 0.000