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 2o88_1_B DATA FIRST_RESID 64 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE AYITPV 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 64 N HA 0.000 nan 4.740 nan 0.000 0.220 64 N C 0.000 175.508 175.510 -0.004 0.000 1.280 64 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 64 N CB 0.000 38.509 38.487 0.037 0.000 1.341 65 L N 1.471 122.619 121.223 -0.125 0.000 2.325 65 L HA 0.725 5.058 4.340 -0.012 0.000 0.279 65 L C -1.047 175.684 176.870 -0.232 0.000 1.054 65 L CA -0.438 54.376 54.840 -0.044 0.000 0.804 65 L CB 0.607 42.643 42.059 -0.037 0.000 1.200 65 L HN -0.001 nan 8.230 nan 0.000 0.436 66 F N 3.345 123.297 119.950 0.003 0.000 2.618 66 F HA 0.742 5.263 4.527 -0.010 0.000 0.332 66 F C -0.166 175.634 175.800 0.001 0.000 1.061 66 F CA -0.711 57.292 58.000 0.006 0.000 0.974 66 F CB 1.955 40.963 39.000 0.014 0.000 1.310 66 F HN 0.269 nan 8.300 nan 0.000 0.491 67 V N 0.960 120.986 119.914 0.187 0.000 2.876 67 V HA 0.838 4.951 4.120 -0.012 0.000 0.312 67 V C -0.977 175.168 176.094 0.086 0.000 1.085 67 V CA -0.888 61.469 62.300 0.095 0.000 0.945 67 V CB 1.759 33.599 31.823 0.028 0.000 1.017 67 V HN 0.958 nan 8.190 nan 0.000 0.428 68 A N 5.628 128.486 122.820 0.064 0.000 2.409 68 A HA 0.525 4.838 4.320 -0.012 0.000 0.267 68 A C 0.649 178.197 177.584 -0.060 0.000 1.127 68 A CA -0.170 51.899 52.037 0.054 0.000 0.795 68 A CB 0.354 19.417 19.000 0.106 0.000 1.061 68 A HN 0.987 nan 8.150 nan 0.000 0.502 69 L N 1.392 122.486 121.223 -0.214 0.000 2.270 69 L HA 0.104 4.437 4.340 -0.012 0.000 0.210 69 L C -0.340 176.083 176.870 -0.745 0.000 1.104 69 L CA 0.806 55.295 54.840 -0.585 0.000 0.804 69 L CB -0.294 41.172 42.059 -0.987 0.000 0.937 69 L HN 0.784 nan 8.230 nan 0.000 0.450 70 Y N -2.360 117.909 120.300 -0.052 0.000 2.597 70 Y HA 0.326 4.868 4.550 -0.013 0.000 0.340 70 Y C -0.646 175.327 175.900 0.121 0.000 1.097 70 Y CA -1.810 56.246 58.100 -0.073 0.000 1.037 70 Y CB 0.722 38.956 38.460 -0.377 0.000 1.305 70 Y HN -0.239 nan 8.280 nan 0.000 0.463 71 D N 1.526 122.108 120.400 0.304 0.000 2.414 71 D HA 0.220 4.853 4.640 -0.012 0.000 0.242 71 D C -1.253 175.345 176.300 0.496 0.000 1.129 71 D CA 0.593 54.777 54.000 0.306 0.000 0.885 71 D CB 0.518 41.432 40.800 0.190 0.000 1.198 71 D HN 0.385 nan 8.370 nan 0.000 0.437 72 F N 2.479 122.597 119.950 0.280 0.000 2.539 72 F HA 0.439 4.957 4.527 -0.014 0.000 0.318 72 F C -1.458 174.422 175.800 0.133 0.000 1.135 72 F CA -0.833 57.299 58.000 0.221 0.000 0.915 72 F CB 1.145 40.222 39.000 0.128 0.000 1.176 72 F HN 0.073 nan 8.300 nan 0.000 0.440 73 V N 6.290 125.849 119.914 -0.592 0.000 2.394 73 V HA 0.688 4.801 4.120 -0.012 0.000 0.282 73 V C 0.518 176.134 176.094 -0.796 0.000 1.031 73 V CA -0.608 61.390 62.300 -0.503 0.000 0.881 73 V CB 0.980 32.673 31.823 -0.217 0.000 0.982 73 V HN 1.042 nan 8.190 nan 0.000 0.451 74 A N 3.940 126.473 122.820 -0.479 0.000 2.466 74 A HA 0.442 4.755 4.320 -0.012 0.000 0.238 74 A C 0.955 178.440 177.584 -0.164 0.000 1.074 74 A CA 0.427 52.296 52.037 -0.279 0.000 0.774 74 A CB 0.238 19.207 19.000 -0.053 0.000 1.015 74 A HN 1.243 nan 8.150 nan 0.000 0.498 75 S N 0.509 116.176 115.700 -0.054 0.000 2.855 75 S HA 0.532 4.994 4.470 -0.012 0.000 0.249 75 S C 0.849 175.449 174.600 -0.000 0.000 1.033 75 S CA 0.449 58.639 58.200 -0.017 0.000 1.038 75 S CB -0.662 62.556 63.200 0.030 0.000 0.960 75 S HN 2.636 nan 8.310 nan 0.000 0.548 76 G N 2.151 110.953 108.800 0.002 0.000 2.632 76 G HA2 -0.090 3.862 3.960 -0.012 0.000 0.224 76 G HA3 -0.090 3.862 3.960 -0.012 0.000 0.224 76 G C -0.530 174.369 174.900 -0.002 0.000 1.341 76 G CA -0.190 44.910 45.100 0.001 0.000 0.880 76 G HN 0.548 nan 8.290 nan 0.000 0.566 77 D N -0.008 120.382 120.400 -0.016 0.000 2.708 77 D HA -0.219 4.414 4.640 -0.012 0.000 0.236 77 D C 0.829 177.135 176.300 0.010 0.000 1.146 77 D CA 1.618 55.594 54.000 -0.040 0.000 0.662 77 D CB -1.552 39.179 40.800 -0.115 0.000 1.059 77 D HN 1.341 nan 8.370 nan 0.000 0.428 78 N N -1.807 116.929 118.700 0.060 0.000 2.782 78 N HA -0.214 4.518 4.740 -0.012 0.000 0.251 78 N C 0.038 175.658 175.510 0.182 0.000 1.101 78 N CA 1.294 54.419 53.050 0.125 0.000 0.764 78 N CB -0.988 37.623 38.487 0.206 0.000 1.122 78 N HN 0.605 nan 8.380 nan 0.000 0.561 79 T N -1.664 112.979 114.554 0.148 0.000 2.899 79 T HA 0.589 4.932 4.350 -0.012 0.000 0.284 79 T C -0.089 174.740 174.700 0.214 0.000 1.004 79 T CA -0.845 61.401 62.100 0.244 0.000 1.043 79 T CB 2.265 71.322 68.868 0.316 0.000 1.013 79 T HN 0.179 nan 8.240 nan 0.000 0.518 80 L N 1.538 122.939 121.223 0.297 0.000 2.362 80 L HA 0.590 4.923 4.340 -0.012 0.000 0.275 80 L C -0.161 176.883 176.870 0.291 0.000 0.998 80 L CA -0.312 54.651 54.840 0.205 0.000 0.820 80 L CB 2.037 44.175 42.059 0.131 0.000 1.270 80 L HN 0.855 nan 8.230 nan 0.000 0.415 81 S N 5.772 121.559 115.700 0.146 0.000 2.564 81 S HA 0.656 5.119 4.470 -0.012 0.000 0.278 81 S C -0.176 174.532 174.600 0.180 0.000 1.333 81 S CA -0.248 58.025 58.200 0.122 0.000 1.048 81 S CB 0.188 63.399 63.200 0.019 0.000 0.900 81 S HN 0.592 nan 8.310 nan 0.000 0.505 82 I N -0.349 120.368 120.570 0.246 0.000 2.865 82 I HA 0.757 4.920 4.170 -0.012 0.000 0.302 82 I C -0.406 175.828 176.117 0.195 0.000 1.140 82 I CA -0.911 60.514 61.300 0.208 0.000 1.021 82 I CB 2.506 40.642 38.000 0.227 0.000 1.233 82 I HN 0.564 nan 8.210 nan 0.000 0.427 83 T N 0.258 114.896 114.554 0.140 0.000 2.912 83 T HA 0.405 4.747 4.350 -0.012 0.000 0.288 83 T C -0.389 174.373 174.700 0.102 0.000 1.030 83 T CA -0.954 61.219 62.100 0.121 0.000 1.020 83 T CB 1.841 70.759 68.868 0.083 0.000 1.056 83 T HN 0.870 nan 8.240 nan 0.000 0.480 84 K N 0.642 121.096 120.400 0.091 0.000 2.511 84 K HA 0.282 4.594 4.320 -0.012 0.000 0.280 84 K C 1.445 178.063 176.600 0.029 0.000 1.008 84 K CA 1.461 57.775 56.287 0.046 0.000 1.050 84 K CB -0.655 31.866 32.500 0.034 0.000 0.889 84 K HN 1.187 nan 8.250 nan 0.000 0.484 85 G N 2.694 111.501 108.800 0.012 0.000 2.195 85 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.246 85 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.246 85 G C 0.003 174.918 174.900 0.025 0.000 0.984 85 G CA 0.340 45.446 45.100 0.011 0.000 0.633 85 G HN 0.720 nan 8.290 nan 0.000 0.525 86 E N 1.231 121.456 120.200 0.042 0.000 2.384 86 E HA 0.389 4.732 4.350 -0.012 0.000 0.266 86 E C 0.521 177.153 176.600 0.054 0.000 1.012 86 E CA -0.187 56.242 56.400 0.048 0.000 0.901 86 E CB 0.307 30.045 29.700 0.063 0.000 0.967 86 E HN 0.377 nan 8.360 nan 0.000 0.435 87 K N 4.143 124.571 120.400 0.047 0.000 2.154 87 K HA 0.438 4.751 4.320 -0.012 0.000 0.264 87 K C -0.250 176.391 176.600 0.068 0.000 1.008 87 K CA -0.391 55.930 56.287 0.057 0.000 0.937 87 K CB 0.676 33.199 32.500 0.039 0.000 1.002 87 K HN 0.428 nan 8.250 nan 0.000 0.469 88 L N -1.415 119.866 121.223 0.098 0.000 2.622 88 L HA 0.583 4.916 4.340 -0.012 0.000 0.258 88 L C -1.125 175.820 176.870 0.125 0.000 0.996 88 L CA -1.341 53.549 54.840 0.083 0.000 0.858 88 L CB 1.691 43.783 42.059 0.056 0.000 1.449 88 L HN 0.437 nan 8.230 nan 0.000 0.411 89 R N 1.034 121.572 120.500 0.063 0.000 2.474 89 R HA 0.664 4.997 4.340 -0.012 0.000 0.295 89 R C -0.965 175.307 176.300 -0.048 0.000 0.980 89 R CA -0.809 55.330 56.100 0.065 0.000 0.934 89 R CB 2.594 32.910 30.300 0.026 0.000 1.101 89 R HN 0.545 nan 8.270 nan 0.000 0.469 90 V N 5.234 125.094 119.914 -0.090 0.000 2.370 90 V HA 0.190 4.303 4.120 -0.012 0.000 0.279 90 V C 1.262 177.229 176.094 -0.213 0.000 1.029 90 V CA -0.156 61.970 62.300 -0.291 0.000 0.870 90 V CB 1.389 32.894 31.823 -0.530 0.000 0.984 90 V HN 0.661 nan 8.190 nan 0.000 0.451 91 L N 4.152 125.217 121.223 -0.264 0.000 2.556 91 L HA 0.587 4.920 4.340 -0.012 0.000 0.226 91 L C 0.998 177.750 176.870 -0.197 0.000 1.089 91 L CA 0.597 55.319 54.840 -0.196 0.000 0.864 91 L CB 0.223 42.165 42.059 -0.194 0.000 1.067 91 L HN 0.820 nan 8.230 nan 0.000 0.477 92 G N -1.435 107.171 108.800 -0.324 0.000 2.313 92 G HA2 0.342 4.295 3.960 -0.012 0.000 0.296 92 G HA3 0.342 4.295 3.960 -0.012 0.000 0.296 92 G C -2.218 172.468 174.900 -0.356 0.000 1.356 92 G CA -0.614 44.356 45.100 -0.218 0.000 0.833 92 G HN -0.203 nan 8.290 nan 0.000 0.552 93 Y N 0.360 120.760 120.300 0.167 0.000 2.576 93 Y HA 0.565 5.107 4.550 -0.013 0.000 0.346 93 Y C 0.712 176.811 175.900 0.333 0.000 1.018 93 Y CA -0.920 57.332 58.100 0.253 0.000 1.050 93 Y CB 1.928 40.461 38.460 0.122 0.000 1.280 93 Y HN 0.809 nan 8.280 nan 0.000 0.474 94 N N 0.663 119.637 118.700 0.458 0.000 2.366 94 N HA -0.052 4.680 4.740 -0.012 0.000 0.277 94 N C 1.042 176.674 175.510 0.205 0.000 1.275 94 N CA 0.155 53.345 53.050 0.233 0.000 0.964 94 N CB -0.103 38.394 38.487 0.017 0.000 1.167 94 N HN 0.940 nan 8.380 nan 0.000 0.568 95 H N -0.418 118.691 119.070 0.066 0.000 2.421 95 H HA -0.094 4.459 4.556 -0.006 0.000 0.298 95 H C 0.271 175.625 175.328 0.043 0.000 1.087 95 H CA 1.946 58.025 56.048 0.052 0.000 1.330 95 H CB -0.434 29.341 29.762 0.023 0.000 1.388 95 H HN 0.716 nan 8.280 nan 0.000 0.526 96 N N -0.513 117.792 118.700 -0.658 0.000 2.205 96 N HA 0.125 4.858 4.740 -0.012 0.000 0.201 96 N C 1.412 176.803 175.510 -0.199 0.000 1.128 96 N CA 0.572 53.346 53.050 -0.460 0.000 0.867 96 N CB 0.290 38.437 38.487 -0.567 0.000 0.996 96 N HN 0.519 nan 8.380 nan 0.000 0.503 97 G N 0.287 109.035 108.800 -0.087 0.000 2.179 97 G HA2 -0.344 3.609 3.960 -0.012 0.000 0.260 97 G HA3 -0.344 3.609 3.960 -0.012 0.000 0.260 97 G C 0.707 175.615 174.900 0.015 0.000 0.977 97 G CA 0.502 45.589 45.100 -0.021 0.000 0.641 97 G HN 0.467 nan 8.290 nan 0.000 0.533 98 E N -1.503 118.671 120.200 -0.044 0.000 2.216 98 E HA 0.105 4.448 4.350 -0.012 0.000 0.192 98 E C 0.541 176.984 176.600 -0.263 0.000 0.988 98 E CA 0.416 56.707 56.400 -0.183 0.000 0.834 98 E CB 0.186 29.721 29.700 -0.275 0.000 0.772 98 E HN 0.673 nan 8.360 nan 0.000 0.479 99 W N 0.415 121.725 121.300 0.017 0.000 2.736 99 W HA 0.358 5.016 4.660 -0.004 0.000 0.335 99 W C -0.398 176.281 176.519 0.268 0.000 1.059 99 W CA -0.964 56.417 57.345 0.060 0.000 1.226 99 W CB 1.370 30.777 29.460 -0.088 0.000 1.416 99 W HN -0.062 nan 8.180 nan 0.000 0.505 100 C N 0.847 120.460 119.300 0.522 0.000 2.898 100 C HA 0.724 5.177 4.460 -0.012 0.000 0.304 100 C C -0.467 174.550 174.990 0.046 0.000 1.237 100 C CA -0.973 58.176 59.018 0.218 0.000 1.529 100 C CB 1.347 28.950 27.740 -0.227 0.000 2.021 100 C HN 0.717 nan 8.230 nan 0.000 0.474 101 E N 1.626 121.593 120.200 -0.388 0.000 2.152 101 E HA 0.630 4.973 4.350 -0.012 0.000 0.285 101 E C -0.039 176.307 176.600 -0.423 0.000 1.043 101 E CA 0.157 56.132 56.400 -0.708 0.000 0.839 101 E CB 0.930 30.041 29.700 -0.982 0.000 1.069 101 E HN 1.118 nan 8.360 nan 0.000 0.399 102 A N 4.472 127.109 122.820 -0.305 0.000 2.330 102 A HA 0.612 4.924 4.320 -0.012 0.000 0.329 102 A C -0.933 176.559 177.584 -0.153 0.000 1.135 102 A CA -0.739 51.180 52.037 -0.196 0.000 0.817 102 A CB 1.325 20.259 19.000 -0.111 0.000 1.269 102 A HN 0.658 nan 8.150 nan 0.000 0.469 103 Q N 0.494 120.234 119.800 -0.100 0.000 2.321 103 Q HA 0.575 4.908 4.340 -0.012 0.000 0.270 103 Q C -0.491 175.495 176.000 -0.024 0.000 1.032 103 Q CA -0.458 55.306 55.803 -0.065 0.000 0.784 103 Q CB 1.700 30.398 28.738 -0.066 0.000 1.264 103 Q HN 0.957 nan 8.270 nan 0.000 0.448 104 T N -0.551 113.997 114.554 -0.010 0.000 2.807 104 T HA 0.367 4.710 4.350 -0.012 0.000 0.277 104 T C 0.787 175.491 174.700 0.006 0.000 1.006 104 T CA -0.435 61.672 62.100 0.010 0.000 1.006 104 T CB 0.937 69.821 68.868 0.026 0.000 1.274 104 T HN 0.716 nan 8.240 nan 0.000 0.569 105 K N 0.250 120.658 120.400 0.013 0.000 2.360 105 K HA -0.010 4.303 4.320 -0.012 0.000 0.201 105 K C 1.295 177.899 176.600 0.007 0.000 1.046 105 K CA 1.549 57.841 56.287 0.009 0.000 0.945 105 K CB -0.539 31.968 32.500 0.012 0.000 0.750 105 K HN 0.574 nan 8.250 nan 0.000 0.464 106 N N 0.124 118.831 118.700 0.011 0.000 2.299 106 N HA 0.135 4.868 4.740 -0.012 0.000 0.187 106 N C 0.247 175.760 175.510 0.004 0.000 1.099 106 N CA 0.092 53.149 53.050 0.011 0.000 0.867 106 N CB 1.076 39.575 38.487 0.020 0.000 0.974 106 N HN 0.420 nan 8.380 nan 0.000 0.477 107 G N -0.040 108.758 108.800 -0.003 0.000 2.302 107 G HA2 -0.027 3.926 3.960 -0.012 0.000 0.264 107 G HA3 -0.027 3.926 3.960 -0.012 0.000 0.264 107 G C -1.944 172.937 174.900 -0.032 0.000 1.335 107 G CA -0.823 44.268 45.100 -0.016 0.000 0.982 107 G HN 0.031 nan 8.290 nan 0.000 0.473 108 Q N -0.742 119.028 119.800 -0.051 0.000 2.413 108 Q HA 0.681 5.013 4.340 -0.012 0.000 0.276 108 Q C -0.071 175.865 176.000 -0.105 0.000 1.099 108 Q CA -0.389 55.356 55.803 -0.097 0.000 0.814 108 Q CB 2.524 31.184 28.738 -0.130 0.000 1.379 108 Q HN 1.854 nan 8.270 nan 0.000 0.436 109 G N 0.154 108.850 108.800 -0.173 0.000 2.320 109 G HA2 0.220 4.173 3.960 -0.012 0.000 0.297 109 G HA3 0.220 4.173 3.960 -0.012 0.000 0.297 109 G C -2.237 172.538 174.900 -0.208 0.000 1.344 109 G CA -1.085 43.901 45.100 -0.189 0.000 0.851 109 G HN 0.459 nan 8.290 nan 0.000 0.567 110 W N 0.432 121.732 121.300 -0.000 0.000 2.238 110 W HA 0.520 5.171 4.660 -0.015 0.000 0.321 110 W C 0.740 177.347 176.519 0.147 0.000 1.293 110 W CA 0.035 57.396 57.345 0.028 0.000 1.204 110 W CB 1.491 30.872 29.460 -0.133 0.000 1.167 110 W HN 0.565 nan 8.180 nan 0.000 0.553 111 V N 1.022 121.153 119.914 0.363 0.000 3.130 111 V HA 0.680 4.793 4.120 -0.012 0.000 0.310 111 V C -2.797 173.209 176.094 -0.146 0.000 1.158 111 V CA -3.671 58.615 62.300 -0.023 0.000 1.029 111 V CB 1.785 33.547 31.823 -0.102 0.000 1.057 111 V HN 0.254 nan 8.190 nan 0.000 0.436 112 P HA 0.307 nan 4.420 nan 0.000 0.271 112 P C 0.713 177.842 177.300 -0.285 0.000 1.226 112 P CA 0.249 62.901 63.100 -0.747 0.000 0.765 112 P CB 1.119 32.156 31.700 -1.105 0.000 0.835 113 S N 3.165 118.771 115.700 -0.156 0.000 2.400 113 S HA -0.196 4.267 4.470 -0.012 0.000 0.232 113 S C 1.884 176.514 174.600 0.050 0.000 1.025 113 S CA 1.619 59.824 58.200 0.008 0.000 0.993 113 S CB -0.684 62.567 63.200 0.085 0.000 0.808 113 S HN 0.613 nan 8.310 nan 0.000 0.478 114 A N -0.201 122.648 122.820 0.048 0.000 2.172 114 A HA 0.005 4.317 4.320 -0.012 0.000 0.216 114 A C 1.316 179.105 177.584 0.341 0.000 1.154 114 A CA 0.812 52.946 52.037 0.162 0.000 0.701 114 A CB -0.548 18.535 19.000 0.138 0.000 0.789 114 A HN 0.526 nan 8.150 nan 0.000 0.465 115 Y N -0.311 120.020 120.300 0.052 0.000 2.466 115 Y HA 0.319 4.863 4.550 -0.010 0.000 0.272 115 Y C 0.677 176.601 175.900 0.040 0.000 1.169 115 Y CA -0.912 57.277 58.100 0.149 0.000 1.285 115 Y CB -0.270 38.260 38.460 0.117 0.000 1.078 115 Y HN 0.460 nan 8.280 nan 0.000 0.523 116 I N -3.485 117.182 120.570 0.162 0.000 2.785 116 I HA 0.810 4.973 4.170 -0.012 0.000 0.302 116 I C -0.488 175.736 176.117 0.177 0.000 1.069 116 I CA -0.725 60.653 61.300 0.131 0.000 1.045 116 I CB 2.733 40.786 38.000 0.087 0.000 1.236 116 I HN -0.281 nan 8.210 nan 0.000 0.429 117 T N 3.248 117.950 114.554 0.246 0.000 2.853 117 T HA 0.570 4.912 4.350 -0.012 0.000 0.311 117 T C -2.991 171.826 174.700 0.196 0.000 1.307 117 T CA -1.270 60.970 62.100 0.234 0.000 1.019 117 T CB 2.169 71.079 68.868 0.069 0.000 1.264 117 T HN 0.653 nan 8.240 nan 0.000 0.497 118 P HA 0.316 nan 4.420 nan 0.000 0.275 118 P C 0.078 177.238 177.300 -0.232 0.000 1.228 118 P CA -0.255 62.580 63.100 -0.442 0.000 0.786 118 P CB 0.498 31.885 31.700 -0.522 0.000 0.927 119 V N 0.000 119.767 119.914 -0.245 0.000 0.000 119 V HA 0.000 4.113 4.120 -0.012 0.000 0.000 119 V CA 0.000 62.228 62.300 -0.121 0.000 0.000 119 V CB 0.000 31.767 31.823 -0.093 0.000 0.000 119 V HN 0.000 nan 8.190 nan 0.000 0.000