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 1gmj_1_D DATA FIRST_RESID 23 DATA SEQUENCE GKREQAEEER YFRARAKEQL AALKKHKENE ISHHAKEIER LQKEIERHKQ DATA SEQUENCE SIKKLK 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 23 G C 0.000 174.895 174.900 -0.009 0.000 0.946 23 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 24 K N -0.416 119.983 120.400 -0.002 0.000 2.281 24 K HA -0.069 4.236 4.320 -0.025 0.000 0.203 24 K C 1.381 177.982 176.600 0.003 0.000 1.046 24 K CA 1.060 57.349 56.287 0.004 0.000 0.938 24 K CB 0.152 32.655 32.500 0.004 0.000 0.737 24 K HN 0.340 nan 8.250 nan 0.000 0.458 25 R N 0.800 121.298 120.500 -0.003 0.000 2.466 25 R HA 0.124 4.449 4.340 -0.025 0.000 0.279 25 R C -0.002 176.294 176.300 -0.006 0.000 0.976 25 R CA 0.111 56.209 56.100 -0.003 0.000 1.081 25 R CB 0.421 30.718 30.300 -0.005 0.000 1.215 25 R HN 0.382 nan 8.270 nan 0.000 0.546 26 E N 0.084 120.279 120.200 -0.009 0.000 2.887 26 E HA 0.060 4.395 4.350 -0.025 0.000 0.206 26 E C 0.561 177.155 176.600 -0.010 0.000 0.983 26 E CA -0.145 56.245 56.400 -0.017 0.000 1.141 26 E CB 0.836 30.514 29.700 -0.036 0.000 1.061 26 E HN 0.097 nan 8.360 nan 0.000 0.468 27 Q N -0.008 119.796 119.800 0.007 0.000 2.297 27 Q HA -0.008 4.317 4.340 -0.025 0.000 0.204 27 Q C 1.932 177.952 176.000 0.034 0.000 0.962 27 Q CA 0.870 56.690 55.803 0.027 0.000 0.879 27 Q CB 0.086 28.844 28.738 0.033 0.000 0.947 27 Q HN 0.302 nan 8.270 nan 0.000 0.462 28 A N 0.732 123.565 122.820 0.022 0.000 2.067 28 A HA -0.136 4.169 4.320 -0.025 0.000 0.217 28 A C 1.972 179.571 177.584 0.025 0.000 1.156 28 A CA 1.138 53.191 52.037 0.026 0.000 0.683 28 A CB -0.163 18.848 19.000 0.017 0.000 0.808 28 A HN 0.381 nan 8.150 nan 0.000 0.455 29 E N -0.124 120.081 120.200 0.009 0.000 2.060 29 E HA -0.172 4.163 4.350 -0.025 0.000 0.189 29 E C 1.909 178.507 176.600 -0.004 0.000 0.974 29 E CA 0.968 57.366 56.400 -0.003 0.000 0.808 29 E CB -0.155 29.525 29.700 -0.032 0.000 0.768 29 E HN 0.666 nan 8.360 nan 0.000 0.453 30 E N 0.958 121.142 120.200 -0.026 0.000 2.070 30 E HA -0.284 4.051 4.350 -0.025 0.000 0.197 30 E C 2.017 178.678 176.600 0.102 0.000 1.004 30 E CA 1.780 58.154 56.400 -0.043 0.000 0.805 30 E CB -0.079 29.641 29.700 0.034 0.000 0.744 30 E HN 0.329 nan 8.360 nan 0.000 0.451 31 E N -0.042 120.241 120.200 0.138 0.000 2.070 31 E HA -0.274 4.061 4.350 -0.025 0.000 0.197 31 E C 2.170 178.852 176.600 0.137 0.000 1.004 31 E CA 1.173 57.675 56.400 0.169 0.000 0.805 31 E CB 0.033 29.797 29.700 0.108 0.000 0.744 31 E HN 0.119 nan 8.360 nan 0.000 0.451 32 R N -0.380 120.170 120.500 0.084 0.000 2.096 32 R HA -0.158 4.167 4.340 -0.025 0.000 0.235 32 R C 2.283 178.612 176.300 0.048 0.000 1.127 32 R CA 1.293 57.428 56.100 0.058 0.000 0.968 32 R CB -0.894 29.429 30.300 0.039 0.000 0.861 32 R HN 0.417 nan 8.270 nan 0.000 0.440 33 Y N 0.821 121.046 120.300 -0.125 0.000 2.070 33 Y HA -0.249 4.286 4.550 -0.024 0.000 0.280 33 Y C 2.071 177.844 175.900 -0.212 0.000 1.148 33 Y CA 1.741 59.698 58.100 -0.237 0.000 1.125 33 Y CB -0.761 37.435 38.460 -0.440 0.000 0.975 33 Y HN -0.103 nan 8.280 nan 0.000 0.492 34 F N 0.076 120.088 119.950 0.104 0.000 2.216 34 F HA -0.158 4.354 4.527 -0.025 0.000 0.300 34 F C 2.742 178.508 175.800 -0.056 0.000 1.085 34 F CA 1.455 59.444 58.000 -0.018 0.000 1.326 34 F CB -0.401 38.651 39.000 0.087 0.000 1.027 34 F HN -0.014 nan 8.300 nan 0.000 0.497 35 R N 0.888 121.466 120.500 0.130 0.000 2.096 35 R HA -0.150 4.176 4.340 -0.025 0.000 0.235 35 R C 2.303 178.605 176.300 0.003 0.000 1.127 35 R CA 1.267 57.406 56.100 0.065 0.000 0.968 35 R CB -0.413 29.919 30.300 0.052 0.000 0.861 35 R HN 0.251 nan 8.270 nan 0.000 0.440 36 A N 1.234 124.026 122.820 -0.047 0.000 1.898 36 A HA -0.117 4.188 4.320 -0.025 0.000 0.216 36 A C 2.146 179.663 177.584 -0.111 0.000 1.181 36 A CA 1.172 53.158 52.037 -0.084 0.000 0.620 36 A CB -0.382 18.549 19.000 -0.115 0.000 0.819 36 A HN 0.332 nan 8.150 nan 0.000 0.442 37 R N -0.481 119.916 120.500 -0.173 0.000 2.075 37 R HA -0.062 4.263 4.340 -0.025 0.000 0.232 37 R C 2.486 178.760 176.300 -0.044 0.000 1.126 37 R CA 1.180 57.195 56.100 -0.142 0.000 0.963 37 R CB -0.554 29.630 30.300 -0.194 0.000 0.858 37 R HN 0.504 nan 8.270 nan 0.000 0.435 38 A N 1.881 124.699 122.820 -0.003 0.000 1.908 38 A HA -0.224 4.081 4.320 -0.025 0.000 0.218 38 A C 2.137 179.716 177.584 -0.008 0.000 1.181 38 A CA 1.629 53.671 52.037 0.008 0.000 0.627 38 A CB -0.404 18.611 19.000 0.025 0.000 0.818 38 A HN 0.253 nan 8.150 nan 0.000 0.445 39 K N -0.501 119.889 120.400 -0.016 0.000 2.097 39 K HA -0.187 4.119 4.320 -0.025 0.000 0.206 39 K C 2.075 178.658 176.600 -0.029 0.000 1.049 39 K CA 1.526 57.801 56.287 -0.020 0.000 0.933 39 K CB -0.093 32.394 32.500 -0.021 0.000 0.717 39 K HN 0.499 nan 8.250 nan 0.000 0.442 40 E N 0.632 120.810 120.200 -0.037 0.000 2.072 40 E HA -0.181 4.154 4.350 -0.025 0.000 0.190 40 E C 1.887 178.466 176.600 -0.034 0.000 0.982 40 E CA 1.064 57.439 56.400 -0.040 0.000 0.803 40 E CB 0.073 29.744 29.700 -0.048 0.000 0.755 40 E HN 0.326 nan 8.360 nan 0.000 0.453 41 Q N 0.345 120.132 119.800 -0.022 0.000 2.124 41 Q HA -0.136 4.190 4.340 -0.025 0.000 0.202 41 Q C 2.325 178.316 176.000 -0.014 0.000 0.977 41 Q CA 0.792 56.590 55.803 -0.007 0.000 0.850 41 Q CB -0.246 28.495 28.738 0.004 0.000 0.901 41 Q HN 0.253 nan 8.270 nan 0.000 0.429 42 L N 0.455 121.667 121.223 -0.018 0.000 2.093 42 L HA -0.076 4.249 4.340 -0.025 0.000 0.208 42 L C 2.122 178.969 176.870 -0.039 0.000 1.085 42 L CA 1.976 56.804 54.840 -0.020 0.000 0.755 42 L CB -0.771 41.278 42.059 -0.016 0.000 0.904 42 L HN 0.102 nan 8.230 nan 0.000 0.435 43 A N -0.768 122.022 122.820 -0.049 0.000 1.933 43 A HA -0.061 4.244 4.320 -0.025 0.000 0.218 43 A C 2.420 179.931 177.584 -0.122 0.000 1.175 43 A CA 1.602 53.597 52.037 -0.070 0.000 0.628 43 A CB -0.967 17.997 19.000 -0.060 0.000 0.814 43 A HN 0.529 nan 8.150 nan 0.000 0.444 44 A N -0.247 122.492 122.820 -0.134 0.000 1.898 44 A HA 0.031 4.336 4.320 -0.025 0.000 0.216 44 A C 2.146 179.529 177.584 -0.335 0.000 1.181 44 A CA 1.337 53.209 52.037 -0.276 0.000 0.620 44 A CB -0.587 18.341 19.000 -0.119 0.000 0.819 44 A HN 0.445 nan 8.150 nan 0.000 0.442 45 L N -0.368 120.799 121.223 -0.094 0.000 2.012 45 L HA -0.236 4.090 4.340 -0.025 0.000 0.210 45 L C 2.638 179.480 176.870 -0.047 0.000 1.073 45 L CA 2.087 56.921 54.840 -0.011 0.000 0.748 45 L CB -0.382 41.685 42.059 0.014 0.000 0.891 45 L HN 0.461 nan 8.230 nan 0.000 0.431 46 K N 0.487 120.846 120.400 -0.068 0.000 2.209 46 K HA -0.241 4.064 4.320 -0.025 0.000 0.204 46 K C 2.190 178.742 176.600 -0.079 0.000 1.048 46 K CA 1.404 57.658 56.287 -0.054 0.000 0.940 46 K CB 0.032 32.504 32.500 -0.048 0.000 0.729 46 K HN 0.164 nan 8.250 nan 0.000 0.451 47 K N -0.584 119.715 120.400 -0.169 0.000 2.186 47 K HA -0.098 4.207 4.320 -0.025 0.000 0.202 47 K C 1.428 177.942 176.600 -0.143 0.000 1.052 47 K CA 0.839 57.008 56.287 -0.196 0.000 0.965 47 K CB 0.100 32.417 32.500 -0.304 0.000 0.746 47 K HN 0.274 nan 8.250 nan 0.000 0.457 48 H N 0.467 119.524 119.070 -0.022 0.000 2.535 48 H HA 0.076 4.617 4.556 -0.026 0.000 0.273 48 H C 1.353 176.659 175.328 -0.036 0.000 0.983 48 H CA 0.691 56.721 56.048 -0.032 0.000 1.238 48 H CB 0.427 30.170 29.762 -0.032 0.000 1.412 48 H HN 0.189 nan 8.280 nan 0.000 0.562 49 K N 0.399 120.840 120.400 0.068 0.000 2.186 49 K HA -0.046 4.259 4.320 -0.025 0.000 0.202 49 K C 1.866 178.475 176.600 0.016 0.000 1.052 49 K CA 0.474 56.781 56.287 0.032 0.000 0.965 49 K CB 0.474 32.988 32.500 0.023 0.000 0.746 49 K HN 0.108 nan 8.250 nan 0.000 0.457 50 E N 1.114 121.320 120.200 0.010 0.000 2.072 50 E HA -0.137 4.198 4.350 -0.025 0.000 0.191 50 E C 1.562 178.170 176.600 0.013 0.000 0.985 50 E CA 1.096 57.500 56.400 0.006 0.000 0.801 50 E CB -0.312 29.384 29.700 -0.006 0.000 0.750 50 E HN 0.374 nan 8.360 nan 0.000 0.452 51 N N 0.636 119.351 118.700 0.026 0.000 2.120 51 N HA -0.193 4.532 4.740 -0.025 0.000 0.188 51 N C 1.868 177.383 175.510 0.008 0.000 1.024 51 N CA 0.984 54.054 53.050 0.032 0.000 0.852 51 N CB -0.054 38.470 38.487 0.062 0.000 1.003 51 N HN 0.047 nan 8.380 nan 0.000 0.424 52 E N 1.486 121.665 120.200 -0.035 0.000 2.051 52 E HA -0.096 4.239 4.350 -0.025 0.000 0.192 52 E C 1.824 178.325 176.600 -0.164 0.000 0.991 52 E CA 0.967 57.285 56.400 -0.137 0.000 0.799 52 E CB -0.188 29.425 29.700 -0.146 0.000 0.748 52 E HN 0.292 nan 8.360 nan 0.000 0.449 53 I N -0.067 120.468 120.570 -0.058 0.000 2.127 53 I HA -0.331 3.824 4.170 -0.025 0.000 0.241 53 I C 2.526 178.661 176.117 0.030 0.000 1.075 53 I CA 1.576 62.880 61.300 0.008 0.000 1.334 53 I CB -0.478 37.543 38.000 0.035 0.000 1.040 53 I HN 0.179 nan 8.210 nan 0.000 0.405 54 S N -0.344 115.372 115.700 0.028 0.000 2.383 54 S HA -0.327 4.128 4.470 -0.025 0.000 0.229 54 S C 2.106 176.734 174.600 0.047 0.000 1.030 54 S CA 1.946 60.168 58.200 0.037 0.000 1.002 54 S CB -0.461 62.759 63.200 0.034 0.000 0.829 54 S HN 0.572 nan 8.310 nan 0.000 0.467 55 H N 0.017 119.052 119.070 -0.058 0.000 2.319 55 H HA -0.102 4.447 4.556 -0.012 0.000 0.299 55 H C 1.904 177.241 175.328 0.015 0.000 1.092 55 H CA 2.530 58.544 56.048 -0.056 0.000 1.302 55 H CB -0.662 29.021 29.762 -0.132 0.000 1.373 55 H HN 0.691 nan 8.280 nan 0.000 0.497 56 H N -1.083 118.004 119.070 0.029 0.000 2.387 56 H HA -0.048 4.491 4.556 -0.029 0.000 0.299 56 H C 2.287 177.579 175.328 -0.061 0.000 1.090 56 H CA 0.460 56.492 56.048 -0.028 0.000 1.332 56 H CB 0.064 29.850 29.762 0.040 0.000 1.386 56 H HN 0.544 nan 8.280 nan 0.000 0.516 57 A N 1.266 124.137 122.820 0.086 0.000 1.898 57 A HA -0.194 4.111 4.320 -0.025 0.000 0.216 57 A C 2.166 179.745 177.584 -0.009 0.000 1.181 57 A CA 1.575 53.633 52.037 0.035 0.000 0.620 57 A CB -0.388 18.631 19.000 0.032 0.000 0.819 57 A HN 0.329 nan 8.150 nan 0.000 0.442 58 K N -0.590 119.784 120.400 -0.044 0.000 2.147 58 K HA -0.207 4.098 4.320 -0.025 0.000 0.205 58 K C 1.870 178.419 176.600 -0.085 0.000 1.049 58 K CA 1.722 57.969 56.287 -0.067 0.000 0.936 58 K CB -0.085 32.360 32.500 -0.093 0.000 0.722 58 K HN 0.370 nan 8.250 nan 0.000 0.446 59 E N 0.866 120.995 120.200 -0.118 0.000 2.072 59 E HA -0.049 4.287 4.350 -0.025 0.000 0.190 59 E C 1.779 178.354 176.600 -0.042 0.000 0.982 59 E CA 0.941 57.284 56.400 -0.094 0.000 0.803 59 E CB -0.015 29.625 29.700 -0.100 0.000 0.755 59 E HN 0.333 nan 8.360 nan 0.000 0.453 60 I N 0.539 121.094 120.570 -0.025 0.000 2.286 60 I HA -0.238 3.917 4.170 -0.025 0.000 0.248 60 I C 2.453 178.562 176.117 -0.014 0.000 1.115 60 I CA 1.266 62.557 61.300 -0.015 0.000 1.392 60 I CB -0.240 37.757 38.000 -0.006 0.000 1.065 60 I HN 0.242 nan 8.210 nan 0.000 0.418 61 E N 1.319 121.510 120.200 -0.016 0.000 2.051 61 E HA -0.289 4.046 4.350 -0.025 0.000 0.192 61 E C 2.403 178.993 176.600 -0.016 0.000 0.991 61 E CA 1.212 57.604 56.400 -0.014 0.000 0.799 61 E CB -0.037 29.654 29.700 -0.015 0.000 0.748 61 E HN 0.289 nan 8.360 nan 0.000 0.449 62 R N 0.392 120.879 120.500 -0.023 0.000 2.083 62 R HA -0.142 4.183 4.340 -0.025 0.000 0.237 62 R C 2.499 178.789 176.300 -0.016 0.000 1.137 62 R CA 1.461 57.547 56.100 -0.022 0.000 0.951 62 R CB -0.297 29.986 30.300 -0.028 0.000 0.851 62 R HN 0.266 nan 8.270 nan 0.000 0.434 63 L N 0.455 121.671 121.223 -0.012 0.000 2.201 63 L HA -0.158 4.167 4.340 -0.025 0.000 0.212 63 L C 2.386 179.258 176.870 0.005 0.000 1.105 63 L CA 1.192 56.032 54.840 -0.000 0.000 0.775 63 L CB -0.306 41.753 42.059 -0.000 0.000 0.913 63 L HN 0.365 nan 8.230 nan 0.000 0.440 64 Q N -0.268 119.531 119.800 -0.002 0.000 2.311 64 Q HA -0.118 4.207 4.340 -0.025 0.000 0.203 64 Q C 1.969 177.967 176.000 -0.003 0.000 0.954 64 Q CA 0.749 56.553 55.803 0.001 0.000 0.885 64 Q CB 0.173 28.910 28.738 -0.001 0.000 0.963 64 Q HN 0.461 nan 8.270 nan 0.000 0.471 65 K N 0.606 120.999 120.400 -0.012 0.000 2.228 65 K HA -0.068 4.237 4.320 -0.025 0.000 0.202 65 K C 1.700 178.276 176.600 -0.041 0.000 1.051 65 K CA 0.667 56.940 56.287 -0.023 0.000 0.960 65 K CB 0.231 32.716 32.500 -0.025 0.000 0.743 65 K HN 0.197 nan 8.250 nan 0.000 0.458 66 E N 0.767 120.944 120.200 -0.038 0.000 2.107 66 E HA -0.078 4.257 4.350 -0.025 0.000 0.191 66 E C 1.933 178.504 176.600 -0.047 0.000 0.982 66 E CA 0.682 57.034 56.400 -0.079 0.000 0.809 66 E CB 0.085 29.767 29.700 -0.030 0.000 0.756 66 E HN 0.261 nan 8.360 nan 0.000 0.459 67 I N 1.059 121.651 120.570 0.037 0.000 2.394 67 I HA -0.219 3.937 4.170 -0.025 0.000 0.251 67 I C 2.434 178.584 176.117 0.054 0.000 1.136 67 I CA 0.789 62.142 61.300 0.088 0.000 1.425 67 I CB -0.034 38.001 38.000 0.058 0.000 1.079 67 I HN 0.052 nan 8.210 nan 0.000 0.425 68 E N 1.427 121.632 120.200 0.008 0.000 2.047 68 E HA -0.224 4.111 4.350 -0.025 0.000 0.191 68 E C 2.230 178.820 176.600 -0.016 0.000 0.987 68 E CA 1.336 57.735 56.400 -0.001 0.000 0.799 68 E CB -0.192 29.501 29.700 -0.013 0.000 0.752 68 E HN 0.182 nan 8.360 nan 0.000 0.449 69 R N -0.628 119.831 120.500 -0.069 0.000 2.096 69 R HA -0.201 4.124 4.340 -0.025 0.000 0.240 69 R C 2.206 178.446 176.300 -0.100 0.000 1.139 69 R CA 1.793 57.821 56.100 -0.120 0.000 0.952 69 R CB -0.391 29.778 30.300 -0.220 0.000 0.854 69 R HN 0.371 nan 8.270 nan 0.000 0.436 70 H N 0.048 119.116 119.070 -0.003 0.000 2.457 70 H HA -0.028 4.524 4.556 -0.007 0.000 0.294 70 H C 1.698 177.024 175.328 -0.002 0.000 1.064 70 H CA 1.150 57.196 56.048 -0.003 0.000 1.330 70 H CB 0.165 29.926 29.762 -0.003 0.000 1.395 70 H HN 0.237 nan 8.280 nan 0.000 0.541 71 K N 0.193 120.656 120.400 0.105 0.000 2.365 71 K HA -0.046 4.260 4.320 -0.025 0.000 0.197 71 K C 1.901 178.523 176.600 0.036 0.000 1.042 71 K CA 0.232 56.555 56.287 0.060 0.000 0.987 71 K CB 0.433 32.957 32.500 0.041 0.000 0.779 71 K HN 0.129 nan 8.250 nan 0.000 0.484 72 Q N -0.146 119.670 119.800 0.026 0.000 2.163 72 Q HA -0.030 4.295 4.340 -0.025 0.000 0.198 72 Q C 2.040 178.051 176.000 0.018 0.000 0.954 72 Q CA 1.369 57.180 55.803 0.013 0.000 0.851 72 Q CB 0.303 29.040 28.738 -0.003 0.000 0.928 72 Q HN 0.285 nan 8.270 nan 0.000 0.459 73 S N 0.188 115.905 115.700 0.030 0.000 2.446 73 S HA 0.008 4.463 4.470 -0.025 0.000 0.225 73 S C 1.863 176.485 174.600 0.037 0.000 1.016 73 S CA -0.004 58.216 58.200 0.033 0.000 0.943 73 S CB -0.085 63.144 63.200 0.047 0.000 0.786 73 S HN 0.181 nan 8.310 nan 0.000 0.508 74 I N 3.664 124.261 120.570 0.046 0.000 2.226 74 I HA -0.207 3.948 4.170 -0.025 0.000 0.245 74 I C 2.442 178.572 176.117 0.021 0.000 1.100 74 I CA 1.977 63.297 61.300 0.033 0.000 1.374 74 I CB -0.649 37.371 38.000 0.035 0.000 1.057 74 I HN 0.525 nan 8.210 nan 0.000 0.413 75 K N 0.920 121.331 120.400 0.019 0.000 2.062 75 K HA -0.226 4.079 4.320 -0.025 0.000 0.205 75 K C 2.250 178.856 176.600 0.011 0.000 1.051 75 K CA 1.390 57.684 56.287 0.013 0.000 0.941 75 K CB -0.478 32.028 32.500 0.011 0.000 0.719 75 K HN 0.164 nan 8.250 nan 0.000 0.440 76 K N 1.342 121.749 120.400 0.012 0.000 1.991 76 K HA -0.140 4.165 4.320 -0.025 0.000 0.212 76 K C 2.193 178.799 176.600 0.010 0.000 1.049 76 K CA 1.731 58.023 56.287 0.010 0.000 0.932 76 K CB -0.265 32.241 32.500 0.010 0.000 0.717 76 K HN 0.253 nan 8.250 nan 0.000 0.441 77 L N 1.236 122.466 121.223 0.012 0.000 2.189 77 L HA -0.183 4.142 4.340 -0.025 0.000 0.214 77 L C 1.303 178.178 176.870 0.008 0.000 1.097 77 L CA 1.103 55.949 54.840 0.011 0.000 0.764 77 L CB -0.423 41.644 42.059 0.013 0.000 0.900 77 L HN 0.231 nan 8.230 nan 0.000 0.436 78 K N 0.000 120.405 120.400 0.008 0.000 0.000 78 K HA 0.000 4.305 4.320 -0.025 0.000 0.000 78 K CA 0.000 56.290 56.287 0.006 0.000 0.000 78 K CB 0.000 32.503 32.500 0.006 0.000 0.000 78 K HN 0.000 nan 8.250 nan 0.000 0.000