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 1bu1_1_D DATA FIRST_RESID 81 DATA SEQUENCE IIVVALYDYE AIHHEDLSFQ KGDQMVVLEE SGEWWKARSL ATRKEGYIPS DATA SEQUENCE NYVARV 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.096 176.117 -0.034 0.000 1.063 81 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 81 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 82 I N 2.980 123.539 120.570 -0.017 0.000 2.437 82 I HA 0.769 4.940 4.170 0.001 0.000 0.298 82 I C -0.169 175.952 176.117 0.007 0.000 0.984 82 I CA -0.534 60.761 61.300 -0.008 0.000 1.214 82 I CB 1.847 39.839 38.000 -0.014 0.000 1.365 82 I HN -0.049 nan 8.210 nan 0.000 0.469 83 V N 4.281 124.201 119.914 0.010 0.000 3.001 83 V HA 0.798 4.919 4.120 0.001 0.000 0.314 83 V C -0.789 175.277 176.094 -0.048 0.000 1.099 83 V CA -0.863 61.441 62.300 0.008 0.000 0.989 83 V CB 1.434 33.292 31.823 0.059 0.000 1.040 83 V HN 0.868 nan 8.190 nan 0.000 0.434 84 V N 2.098 121.972 119.914 -0.067 0.000 2.540 84 V HA 0.889 5.010 4.120 0.001 0.000 0.302 84 V C 0.513 176.524 176.094 -0.139 0.000 1.035 84 V CA 0.047 62.292 62.300 -0.092 0.000 0.873 84 V CB 1.370 33.154 31.823 -0.065 0.000 0.992 84 V HN 1.784 nan 8.190 nan 0.000 0.428 85 A N 6.112 128.834 122.820 -0.164 0.000 2.450 85 A HA 0.495 4.816 4.320 0.001 0.000 0.255 85 A C 0.724 178.226 177.584 -0.137 0.000 1.096 85 A CA -0.160 51.782 52.037 -0.159 0.000 0.778 85 A CB 0.292 19.225 19.000 -0.112 0.000 1.031 85 A HN 1.036 nan 8.150 nan 0.000 0.494 86 L N 1.386 122.432 121.223 -0.295 0.000 2.307 86 L HA 0.116 4.457 4.340 0.001 0.000 0.211 86 L C -0.168 176.241 176.870 -0.767 0.000 1.099 86 L CA 0.651 55.102 54.840 -0.648 0.000 0.816 86 L CB -0.388 41.026 42.059 -1.075 0.000 0.952 86 L HN 0.773 nan 8.230 nan 0.000 0.455 87 Y N -2.136 118.226 120.300 0.105 0.000 2.669 87 Y HA 0.415 4.966 4.550 0.001 0.000 0.335 87 Y C -0.501 175.589 175.900 0.317 0.000 1.116 87 Y CA -1.938 56.223 58.100 0.102 0.000 1.081 87 Y CB 0.418 38.792 38.460 -0.142 0.000 1.297 87 Y HN -0.249 nan 8.280 nan 0.000 0.484 88 D N 0.503 121.139 120.400 0.394 0.000 2.304 88 D HA 0.172 4.812 4.640 0.001 0.000 0.250 88 D C -1.416 175.038 176.300 0.257 0.000 1.107 88 D CA 0.273 54.433 54.000 0.267 0.000 0.885 88 D CB 0.964 41.854 40.800 0.151 0.000 1.192 88 D HN 0.487 nan 8.370 nan 0.000 0.436 89 Y N 1.284 121.398 120.300 -0.310 0.000 2.373 89 Y HA 0.208 4.759 4.550 0.002 0.000 0.336 89 Y C -0.785 174.858 175.900 -0.427 0.000 0.979 89 Y CA -0.742 57.050 58.100 -0.513 0.000 1.080 89 Y CB 1.362 39.100 38.460 -1.202 0.000 1.190 89 Y HN 0.106 nan 8.280 nan 0.000 0.446 90 E N 4.285 123.977 120.200 -0.847 0.000 2.174 90 E HA 0.485 4.836 4.350 0.001 0.000 0.282 90 E C -0.626 175.333 176.600 -1.069 0.000 0.992 90 E CA -0.464 55.529 56.400 -0.677 0.000 0.803 90 E CB 1.598 31.081 29.700 -0.361 0.000 1.090 90 E HN 0.804 nan 8.360 nan 0.000 0.396 91 A N 3.863 126.316 122.820 -0.612 0.000 2.511 91 A HA 0.099 4.420 4.320 0.001 0.000 0.242 91 A C 1.229 178.695 177.584 -0.197 0.000 1.069 91 A CA 0.120 51.963 52.037 -0.323 0.000 0.763 91 A CB -0.277 18.685 19.000 -0.063 0.000 1.001 91 A HN 0.736 nan 8.150 nan 0.000 0.498 92 I N -1.394 119.148 120.570 -0.046 0.000 3.968 92 I HA 0.348 4.519 4.170 0.001 0.000 0.328 92 I C 0.558 176.736 176.117 0.101 0.000 1.290 92 I CA 0.170 61.480 61.300 0.016 0.000 1.163 92 I CB -0.122 37.919 38.000 0.067 0.000 1.024 92 I HN 0.679 nan 8.210 nan 0.000 0.413 93 H N 0.350 119.398 119.070 -0.037 0.000 2.941 93 H HA 0.358 4.915 4.556 0.001 0.000 0.344 93 H C 0.517 175.840 175.328 -0.008 0.000 1.235 93 H CA -0.590 55.434 56.048 -0.040 0.000 1.149 93 H CB 1.159 30.826 29.762 -0.157 0.000 1.885 93 H HN 0.181 nan 8.280 nan 0.000 0.558 94 H N -0.818 117.983 119.070 -0.447 0.000 2.529 94 H HA 0.184 4.740 4.556 0.001 0.000 0.277 94 H C 0.707 175.944 175.328 -0.151 0.000 0.999 94 H CA 1.215 57.098 56.048 -0.275 0.000 1.256 94 H CB 0.352 29.932 29.762 -0.304 0.000 1.402 94 H HN 0.587 nan 8.280 nan 0.000 0.566 95 E N 0.410 120.213 120.200 -0.661 0.000 2.447 95 E HA 0.004 4.355 4.350 0.001 0.000 0.195 95 E C -0.100 176.552 176.600 0.086 0.000 1.028 95 E CA -0.107 56.154 56.400 -0.233 0.000 0.876 95 E CB 0.280 29.893 29.700 -0.145 0.000 0.885 95 E HN 0.508 nan 8.360 nan 0.000 0.500 96 D N 0.570 121.034 120.400 0.107 0.000 2.361 96 D HA 0.125 4.766 4.640 0.001 0.000 0.239 96 D C -0.572 175.863 176.300 0.226 0.000 1.200 96 D CA 0.044 54.194 54.000 0.250 0.000 0.915 96 D CB 0.799 41.768 40.800 0.281 0.000 1.170 96 D HN -0.080 nan 8.370 nan 0.000 0.444 97 L N 0.551 121.976 121.223 0.337 0.000 2.342 97 L HA 0.354 4.694 4.340 0.001 0.000 0.276 97 L C -0.661 176.451 176.870 0.402 0.000 0.997 97 L CA -0.260 54.762 54.840 0.304 0.000 0.838 97 L CB 1.440 43.673 42.059 0.289 0.000 1.224 97 L HN 0.122 nan 8.230 nan 0.000 0.416 98 S N 4.631 120.457 115.700 0.211 0.000 2.580 98 S HA 0.789 5.260 4.470 0.001 0.000 0.274 98 S C -0.644 174.083 174.600 0.212 0.000 1.329 98 S CA -0.079 58.156 58.200 0.058 0.000 1.036 98 S CB 0.473 63.647 63.200 -0.042 0.000 0.919 98 S HN 0.547 nan 8.310 nan 0.000 0.515 99 F N -0.776 119.284 119.950 0.183 0.000 2.773 99 F HA 0.619 5.146 4.527 0.001 0.000 0.314 99 F C -1.071 174.819 175.800 0.150 0.000 1.160 99 F CA -1.307 56.782 58.000 0.148 0.000 0.920 99 F CB 0.756 39.845 39.000 0.149 0.000 1.323 99 F HN 0.217 nan 8.300 nan 0.000 0.457 100 Q N 0.826 120.877 119.800 0.418 0.000 2.297 100 Q HA 0.341 4.681 4.340 0.001 0.000 0.269 100 Q C -1.108 175.093 176.000 0.334 0.000 1.051 100 Q CA -1.152 54.825 55.803 0.290 0.000 0.869 100 Q CB 2.210 31.048 28.738 0.166 0.000 1.346 100 Q HN 0.802 nan 8.270 nan 0.000 0.457 101 K N -0.122 120.420 120.400 0.237 0.000 2.472 101 K HA 0.151 4.472 4.320 0.001 0.000 0.280 101 K C 0.705 177.357 176.600 0.086 0.000 1.028 101 K CA 1.351 57.731 56.287 0.154 0.000 1.045 101 K CB -0.294 32.271 32.500 0.108 0.000 0.902 101 K HN 0.802 nan 8.250 nan 0.000 0.478 102 G N 3.180 112.001 108.800 0.035 0.000 2.234 102 G HA2 -0.217 3.744 3.960 0.001 0.000 0.235 102 G HA3 -0.217 3.744 3.960 0.001 0.000 0.235 102 G C -0.346 174.557 174.900 0.006 0.000 0.997 102 G CA 0.060 45.165 45.100 0.008 0.000 0.623 102 G HN 0.722 nan 8.290 nan 0.000 0.514 103 D N 1.667 122.086 120.400 0.032 0.000 2.472 103 D HA 0.396 5.037 4.640 0.001 0.000 0.237 103 D C 0.847 177.118 176.300 -0.048 0.000 1.141 103 D CA 0.690 54.699 54.000 0.015 0.000 0.875 103 D CB 0.519 41.359 40.800 0.066 0.000 1.192 103 D HN 0.559 nan 8.370 nan 0.000 0.450 104 Q N 1.070 120.849 119.800 -0.035 0.000 2.266 104 Q HA 0.680 5.020 4.340 0.001 0.000 0.261 104 Q C -0.170 175.800 176.000 -0.050 0.000 0.985 104 Q CA -0.628 55.146 55.803 -0.048 0.000 0.873 104 Q CB 1.944 30.666 28.738 -0.026 0.000 1.306 104 Q HN 0.418 nan 8.270 nan 0.000 0.447 105 M N -0.832 118.733 119.600 -0.059 0.000 2.569 105 M HA 0.571 5.052 4.480 0.001 0.000 0.279 105 M C -1.176 175.110 176.300 -0.024 0.000 1.253 105 M CA -1.253 54.020 55.300 -0.046 0.000 0.867 105 M CB 1.506 34.058 32.600 -0.079 0.000 1.727 105 M HN 0.158 nan 8.290 nan 0.000 0.467 106 V N 2.128 122.033 119.914 -0.016 0.000 2.407 106 V HA 0.329 4.450 4.120 0.001 0.000 0.278 106 V C 0.005 176.093 176.094 -0.011 0.000 1.037 106 V CA -0.785 61.505 62.300 -0.015 0.000 0.900 106 V CB 1.421 33.232 31.823 -0.020 0.000 0.983 106 V HN 0.663 nan 8.190 nan 0.000 0.459 107 V N 6.750 126.654 119.914 -0.016 0.000 2.405 107 V HA 0.108 4.229 4.120 0.001 0.000 0.264 107 V C 0.973 177.020 176.094 -0.078 0.000 1.048 107 V CA -0.106 62.177 62.300 -0.028 0.000 0.966 107 V CB 0.868 32.636 31.823 -0.092 0.000 1.015 107 V HN 0.676 nan 8.190 nan 0.000 0.477 108 L N 3.922 125.110 121.223 -0.057 0.000 2.068 108 L HA 0.219 4.560 4.340 0.001 0.000 0.204 108 L C 1.024 177.844 176.870 -0.082 0.000 1.076 108 L CA 1.285 56.086 54.840 -0.065 0.000 0.753 108 L CB -0.414 41.611 42.059 -0.057 0.000 0.910 108 L HN 0.661 nan 8.230 nan 0.000 0.439 109 E N -0.806 119.346 120.200 -0.080 0.000 2.290 109 E HA 0.220 4.571 4.350 0.001 0.000 0.274 109 E C -0.688 175.815 176.600 -0.161 0.000 0.889 109 E CA -0.243 56.107 56.400 -0.084 0.000 0.760 109 E CB 1.495 31.204 29.700 0.015 0.000 1.206 109 E HN 0.094 nan 8.360 nan 0.000 0.419 110 E N 1.394 121.400 120.200 -0.324 0.000 2.427 110 E HA 0.081 4.432 4.350 0.001 0.000 0.259 110 E C -0.563 175.987 176.600 -0.084 0.000 1.267 110 E CA -0.203 55.815 56.400 -0.636 0.000 1.425 110 E CB 0.210 29.398 29.700 -0.854 0.000 1.482 110 E HN 0.313 nan 8.360 nan 0.000 0.460 111 S N 0.661 116.470 115.700 0.182 0.000 4.183 111 S HA 0.377 4.848 4.470 0.001 0.000 0.195 111 S C 1.043 175.838 174.600 0.324 0.000 1.421 111 S CA -0.203 58.139 58.200 0.237 0.000 0.920 111 S CB 0.121 63.465 63.200 0.239 0.000 1.525 111 S HN 0.595 nan 8.310 nan 0.000 0.447 112 G N 2.863 111.851 108.800 0.314 0.000 2.531 112 G HA2 -0.358 3.603 3.960 0.001 0.000 0.274 112 G HA3 -0.358 3.603 3.960 0.001 0.000 0.274 112 G C 0.548 175.616 174.900 0.279 0.000 1.159 112 G CA 0.420 45.687 45.100 0.279 0.000 0.969 112 G HN 0.490 nan 8.290 nan 0.000 0.554 113 E N -0.003 120.267 120.200 0.116 0.000 2.204 113 E HA 0.049 4.399 4.350 0.001 0.000 0.195 113 E C 0.621 177.005 176.600 -0.359 0.000 0.990 113 E CA 1.129 57.445 56.400 -0.140 0.000 0.821 113 E CB -0.020 29.591 29.700 -0.150 0.000 0.750 113 E HN 0.409 nan 8.360 nan 0.000 0.477 114 W N -0.278 121.053 121.300 0.051 0.000 2.417 114 W HA 0.343 5.004 4.660 0.001 0.000 0.315 114 W C -0.686 176.088 176.519 0.424 0.000 1.045 114 W CA -0.918 56.492 57.345 0.109 0.000 1.221 114 W CB 0.707 30.194 29.460 0.045 0.000 1.309 114 W HN -0.134 nan 8.180 nan 0.000 0.453 115 W N 2.790 124.298 121.300 0.347 0.000 2.570 115 W HA 0.464 5.125 4.660 0.001 0.000 0.337 115 W C -0.121 176.527 176.519 0.214 0.000 1.067 115 W CA -2.379 55.111 57.345 0.242 0.000 1.229 115 W CB 1.082 30.593 29.460 0.086 0.000 1.355 115 W HN 0.086 nan 8.180 nan 0.000 0.555 116 K N 1.749 122.299 120.400 0.251 0.000 2.201 116 K HA 0.687 5.007 4.320 0.001 0.000 0.278 116 K C -0.491 176.096 176.600 -0.022 0.000 1.027 116 K CA -0.096 56.099 56.287 -0.154 0.000 0.909 116 K CB 0.733 33.059 32.500 -0.290 0.000 1.062 116 K HN 0.532 nan 8.250 nan 0.000 0.465 117 A N 3.654 126.452 122.820 -0.037 0.000 2.527 117 A HA 0.631 4.952 4.320 0.001 0.000 0.293 117 A C -1.489 176.088 177.584 -0.013 0.000 1.117 117 A CA -0.917 51.122 52.037 0.004 0.000 0.723 117 A CB 1.496 20.524 19.000 0.046 0.000 1.313 117 A HN 0.806 nan 8.150 nan 0.000 0.411 118 R N 0.596 121.092 120.500 -0.007 0.000 2.409 118 R HA 0.541 4.881 4.340 0.001 0.000 0.313 118 R C -0.481 175.822 176.300 0.006 0.000 0.953 118 R CA 0.069 56.168 56.100 -0.001 0.000 0.849 118 R CB 1.448 31.742 30.300 -0.010 0.000 1.171 118 R HN 0.824 nan 8.270 nan 0.000 0.458 119 S N 4.143 119.857 115.700 0.024 0.000 2.533 119 S HA 0.107 4.578 4.470 0.001 0.000 0.282 119 S C 1.092 175.703 174.600 0.019 0.000 1.304 119 S CA -0.505 57.711 58.200 0.027 0.000 1.063 119 S CB 0.456 63.696 63.200 0.067 0.000 0.881 119 S HN 0.762 nan 8.310 nan 0.000 0.493 120 L N 4.322 125.550 121.223 0.009 0.000 2.341 120 L HA 0.076 4.417 4.340 0.001 0.000 0.214 120 L C 2.514 179.394 176.870 0.018 0.000 1.115 120 L CA 0.953 55.798 54.840 0.008 0.000 0.820 120 L CB -0.612 41.447 42.059 -0.000 0.000 0.944 120 L HN 0.845 nan 8.230 nan 0.000 0.452 121 A N 0.116 122.953 122.820 0.028 0.000 1.861 121 A HA -0.109 4.212 4.320 0.001 0.000 0.212 121 A C 2.300 179.908 177.584 0.040 0.000 1.199 121 A CA 1.755 53.814 52.037 0.037 0.000 0.613 121 A CB -0.572 18.459 19.000 0.052 0.000 0.846 121 A HN 0.403 nan 8.150 nan 0.000 0.446 122 T N -5.393 109.191 114.554 0.051 0.000 3.014 122 T HA 0.257 4.607 4.350 0.001 0.000 0.250 122 T C 0.981 175.704 174.700 0.038 0.000 1.060 122 T CA 0.567 62.696 62.100 0.049 0.000 1.040 122 T CB 0.096 69.002 68.868 0.065 0.000 0.971 122 T HN 0.482 nan 8.240 nan 0.000 0.497 123 R N 0.139 120.660 120.500 0.035 0.000 3.840 123 R HA -0.114 4.227 4.340 0.001 0.000 0.464 123 R C -0.164 176.151 176.300 0.026 0.000 0.986 123 R CA 0.939 57.054 56.100 0.024 0.000 1.305 123 R CB -1.544 28.767 30.300 0.019 0.000 1.950 123 R HN 0.456 nan 8.270 nan 0.000 0.526 124 K N 1.209 121.632 120.400 0.038 0.000 2.118 124 K HA 0.246 4.567 4.320 0.001 0.000 0.240 124 K C 0.273 176.894 176.600 0.036 0.000 1.035 124 K CA 0.083 56.394 56.287 0.040 0.000 0.899 124 K CB 0.420 32.954 32.500 0.057 0.000 1.085 124 K HN 0.093 nan 8.250 nan 0.000 0.498 125 E N -1.273 118.944 120.200 0.027 0.000 2.392 125 E HA 0.626 4.977 4.350 0.001 0.000 0.269 125 E C -0.606 175.994 176.600 -0.000 0.000 0.924 125 E CA -0.992 55.409 56.400 0.002 0.000 0.784 125 E CB 2.230 31.913 29.700 -0.029 0.000 1.292 125 E HN 0.716 nan 8.360 nan 0.000 0.447 126 G N -0.004 108.761 108.800 -0.059 0.000 2.359 126 G HA2 0.084 4.045 3.960 0.001 0.000 0.293 126 G HA3 0.084 4.045 3.960 0.001 0.000 0.293 126 G C -2.006 172.821 174.900 -0.122 0.000 1.300 126 G CA -1.055 44.000 45.100 -0.076 0.000 0.888 126 G HN 0.295 nan 8.290 nan 0.000 0.541 127 Y N 0.078 120.489 120.300 0.184 0.000 2.299 127 Y HA 0.654 5.204 4.550 0.001 0.000 0.326 127 Y C 1.276 177.424 175.900 0.413 0.000 1.164 127 Y CA -0.015 58.260 58.100 0.291 0.000 1.234 127 Y CB 1.302 39.906 38.460 0.241 0.000 1.219 127 Y HN 0.649 nan 8.280 nan 0.000 0.497 128 I N 0.322 121.205 120.570 0.522 0.000 2.828 128 I HA 0.669 4.840 4.170 0.001 0.000 0.302 128 I C -3.083 172.953 176.117 -0.134 0.000 1.101 128 I CA -3.198 58.254 61.300 0.254 0.000 1.031 128 I CB 2.610 40.715 38.000 0.176 0.000 1.231 128 I HN 0.239 nan 8.210 nan 0.000 0.427 129 P HA 0.162 nan 4.420 nan 0.000 0.282 129 P C 0.626 177.538 177.300 -0.647 0.000 1.274 129 P CA -0.333 62.152 63.100 -1.025 0.000 0.770 129 P CB 1.298 32.293 31.700 -1.175 0.000 0.867 130 S N 2.588 117.793 115.700 -0.825 0.000 2.469 130 S HA -0.177 4.293 4.470 0.001 0.000 0.238 130 S C 1.268 175.491 174.600 -0.627 0.000 0.998 130 S CA 1.026 58.563 58.200 -1.105 0.000 0.957 130 S CB -0.931 61.246 63.200 -1.705 0.000 0.764 130 S HN 0.500 nan 8.310 nan 0.000 0.514 131 N N -0.268 118.233 118.700 -0.332 0.000 2.336 131 N HA -0.000 4.741 4.740 0.001 0.000 0.189 131 N C 0.475 176.029 175.510 0.074 0.000 1.113 131 N CA 0.071 53.048 53.050 -0.122 0.000 0.858 131 N CB -0.602 37.839 38.487 -0.076 0.000 0.970 131 N HN 0.462 nan 8.380 nan 0.000 0.471 132 Y N 0.730 120.949 120.300 -0.135 0.000 2.462 132 Y HA 0.230 4.781 4.550 0.001 0.000 0.261 132 Y C 1.098 176.935 175.900 -0.106 0.000 1.146 132 Y CA -0.475 57.667 58.100 0.071 0.000 1.283 132 Y CB 0.526 39.085 38.460 0.165 0.000 1.090 132 Y HN 0.029 nan 8.280 nan 0.000 0.526 133 V N -2.524 117.341 119.914 -0.082 0.000 3.074 133 V HA 0.989 5.110 4.120 0.001 0.000 0.314 133 V C -0.665 175.352 176.094 -0.128 0.000 1.117 133 V CA -1.412 60.796 62.300 -0.154 0.000 1.014 133 V CB 1.495 33.208 31.823 -0.184 0.000 1.057 133 V HN -0.095 nan 8.190 nan 0.000 0.438 134 A N 2.127 124.893 122.820 -0.090 0.000 2.356 134 A HA 0.798 5.119 4.320 0.001 0.000 0.310 134 A C -0.242 177.347 177.584 0.008 0.000 1.075 134 A CA -0.901 51.111 52.037 -0.042 0.000 0.746 134 A CB 1.449 20.410 19.000 -0.065 0.000 1.221 134 A HN 1.020 nan 8.150 nan 0.000 0.443 135 R N 2.184 122.719 120.500 0.058 0.000 2.390 135 R HA 0.531 4.872 4.340 0.001 0.000 0.291 135 R C -0.657 175.658 176.300 0.025 0.000 1.070 135 R CA -0.079 56.062 56.100 0.069 0.000 1.014 135 R CB 0.644 31.009 30.300 0.108 0.000 1.007 135 R HN 0.524 nan 8.270 nan 0.000 0.466 136 V N 0.000 119.921 119.914 0.012 0.000 0.000 136 V HA 0.000 4.121 4.120 0.001 0.000 0.000 136 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 136 V CB 0.000 31.818 31.823 -0.008 0.000 0.000 136 V HN 0.000 nan 8.190 nan 0.000 0.000