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 3eg0_1_A DATA FIRST_RESID 64 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE TYITPV 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 0.000 175.728 175.510 0.364 0.000 1.280 64 N CA 0.000 53.218 53.050 0.280 0.000 0.885 64 N CB 0.000 38.626 38.487 0.231 0.000 1.341 65 L N 0.485 121.851 121.223 0.237 0.000 2.350 65 L HA 0.787 5.125 4.340 -0.003 0.000 0.275 65 L C -1.132 175.896 176.870 0.264 0.000 1.099 65 L CA -0.002 54.975 54.840 0.228 0.000 0.808 65 L CB 0.372 42.484 42.059 0.088 0.000 1.149 65 L HN 0.204 nan 8.230 nan 0.000 0.442 66 F N 3.142 123.091 119.950 -0.001 0.000 2.629 66 F HA 0.703 5.219 4.527 -0.018 0.000 0.316 66 F C -0.422 175.375 175.800 -0.005 0.000 1.081 66 F CA -0.730 57.270 58.000 0.001 0.000 0.954 66 F CB 2.045 41.049 39.000 0.007 0.000 1.337 66 F HN 0.238 nan 8.300 nan 0.000 0.474 67 V N 1.244 121.252 119.914 0.157 0.000 2.789 67 V HA 0.869 4.987 4.120 -0.003 0.000 0.311 67 V C -0.952 175.186 176.094 0.074 0.000 1.073 67 V CA -0.797 61.550 62.300 0.077 0.000 0.921 67 V CB 1.706 33.534 31.823 0.008 0.000 1.009 67 V HN 0.992 nan 8.190 nan 0.000 0.426 68 A N 5.700 128.552 122.820 0.054 0.000 2.409 68 A HA 0.520 4.838 4.320 -0.003 0.000 0.262 68 A C 0.715 178.245 177.584 -0.089 0.000 1.113 68 A CA -0.199 51.863 52.037 0.042 0.000 0.790 68 A CB 0.326 19.381 19.000 0.091 0.000 1.046 68 A HN 1.002 nan 8.150 nan 0.000 0.496 69 L N 1.191 122.267 121.223 -0.244 0.000 2.202 69 L HA 0.112 4.451 4.340 -0.003 0.000 0.205 69 L C -0.180 176.162 176.870 -0.880 0.000 1.083 69 L CA 0.739 55.180 54.840 -0.665 0.000 0.790 69 L CB -0.456 40.981 42.059 -1.036 0.000 0.942 69 L HN 0.773 nan 8.230 nan 0.000 0.452 70 Y N -1.852 118.402 120.300 -0.078 0.000 2.609 70 Y HA 0.377 4.917 4.550 -0.016 0.000 0.342 70 Y C -0.510 175.468 175.900 0.129 0.000 1.058 70 Y CA -1.951 56.107 58.100 -0.069 0.000 1.055 70 Y CB 0.431 38.706 38.460 -0.310 0.000 1.292 70 Y HN -0.218 nan 8.280 nan 0.000 0.476 71 D N 1.327 121.911 120.400 0.306 0.000 2.472 71 D HA 0.157 4.795 4.640 -0.003 0.000 0.237 71 D C -1.229 175.379 176.300 0.513 0.000 1.141 71 D CA 0.860 55.046 54.000 0.310 0.000 0.875 71 D CB 0.327 41.246 40.800 0.199 0.000 1.192 71 D HN 0.410 nan 8.370 nan 0.000 0.450 72 F N 2.390 122.512 119.950 0.288 0.000 2.617 72 F HA 0.323 4.855 4.527 0.008 0.000 0.325 72 F C -1.315 174.571 175.800 0.143 0.000 1.179 72 F CA -0.943 57.200 58.000 0.238 0.000 0.965 72 F CB 0.988 40.074 39.000 0.142 0.000 1.232 72 F HN 0.059 nan 8.300 nan 0.000 0.461 73 V N 6.365 126.024 119.914 -0.425 0.000 2.455 73 V HA 0.444 4.562 4.120 -0.003 0.000 0.273 73 V C 0.768 176.332 176.094 -0.882 0.000 1.045 73 V CA -0.275 61.759 62.300 -0.444 0.000 0.976 73 V CB 0.594 32.283 31.823 -0.222 0.000 0.993 73 V HN 0.986 nan 8.190 nan 0.000 0.475 74 A N 4.520 127.003 122.820 -0.561 0.000 2.553 74 A HA 0.174 4.493 4.320 -0.003 0.000 0.258 74 A C 1.430 178.872 177.584 -0.238 0.000 1.069 74 A CA 0.565 52.388 52.037 -0.358 0.000 0.767 74 A CB -0.011 18.934 19.000 -0.092 0.000 0.997 74 A HN 1.147 nan 8.150 nan 0.000 0.512 75 S N 2.503 118.113 115.700 -0.150 0.000 2.528 75 S HA 0.436 4.904 4.470 -0.003 0.000 0.219 75 S C 1.212 175.804 174.600 -0.014 0.000 0.985 75 S CA 0.479 58.654 58.200 -0.042 0.000 0.914 75 S CB -0.686 62.544 63.200 0.050 0.000 0.776 75 S HN 2.542 nan 8.310 nan 0.000 0.526 76 G N 1.458 110.260 108.800 0.004 0.000 2.698 76 G HA2 0.035 3.993 3.960 -0.003 0.000 0.225 76 G HA3 0.035 3.993 3.960 -0.003 0.000 0.225 76 G C -0.408 174.482 174.900 -0.017 0.000 1.345 76 G CA -0.093 45.010 45.100 0.004 0.000 0.871 76 G HN 0.758 nan 8.290 nan 0.000 0.540 77 D N -0.577 119.807 120.400 -0.025 0.000 2.737 77 D HA -0.128 4.510 4.640 -0.003 0.000 0.243 77 D C 0.896 177.182 176.300 -0.023 0.000 1.109 77 D CA 2.070 56.035 54.000 -0.058 0.000 0.702 77 D CB -1.267 39.457 40.800 -0.126 0.000 1.068 77 D HN 1.590 nan 8.370 nan 0.000 0.432 78 N N -1.482 117.254 118.700 0.060 0.000 2.782 78 N HA -0.188 4.550 4.740 -0.003 0.000 0.251 78 N C 0.088 175.751 175.510 0.255 0.000 1.101 78 N CA 1.454 54.602 53.050 0.163 0.000 0.764 78 N CB -2.084 36.563 38.487 0.266 0.000 1.122 78 N HN 0.787 nan 8.380 nan 0.000 0.561 79 T N -1.987 112.680 114.554 0.190 0.000 2.849 79 T HA 0.608 4.956 4.350 -0.003 0.000 0.284 79 T C 0.224 175.079 174.700 0.258 0.000 1.004 79 T CA -0.750 61.535 62.100 0.308 0.000 1.021 79 T CB 2.125 71.245 68.868 0.420 0.000 1.013 79 T HN 0.174 nan 8.240 nan 0.000 0.527 80 L N 1.114 122.554 121.223 0.361 0.000 2.410 80 L HA 0.583 4.921 4.340 -0.003 0.000 0.270 80 L C -0.371 176.670 176.870 0.284 0.000 0.983 80 L CA -0.366 54.611 54.840 0.227 0.000 0.822 80 L CB 2.328 44.477 42.059 0.152 0.000 1.285 80 L HN 0.871 nan 8.230 nan 0.000 0.409 81 S N 5.759 121.535 115.700 0.128 0.000 2.528 81 S HA 0.649 5.118 4.470 -0.003 0.000 0.277 81 S C -0.170 174.523 174.600 0.156 0.000 1.297 81 S CA -0.314 57.945 58.200 0.099 0.000 1.052 81 S CB 0.048 63.254 63.200 0.009 0.000 0.917 81 S HN 0.574 nan 8.310 nan 0.000 0.492 82 I N -0.284 120.422 120.570 0.225 0.000 2.689 82 I HA 0.641 4.810 4.170 -0.003 0.000 0.299 82 I C -0.522 175.708 176.117 0.189 0.000 1.059 82 I CA -0.693 60.726 61.300 0.199 0.000 1.055 82 I CB 2.293 40.432 38.000 0.231 0.000 1.243 82 I HN 0.267 nan 8.210 nan 0.000 0.425 83 T N 3.424 118.058 114.554 0.133 0.000 2.902 83 T HA 0.255 4.603 4.350 -0.003 0.000 0.283 83 T C -0.142 174.617 174.700 0.098 0.000 1.009 83 T CA -0.616 61.551 62.100 0.112 0.000 1.051 83 T CB 1.393 70.305 68.868 0.074 0.000 0.999 83 T HN 0.600 nan 8.240 nan 0.000 0.474 84 K N 1.148 121.601 120.400 0.088 0.000 2.511 84 K HA 0.167 4.485 4.320 -0.003 0.000 0.280 84 K C 1.324 177.934 176.600 0.017 0.000 1.008 84 K CA 1.258 57.566 56.287 0.035 0.000 1.050 84 K CB -0.239 32.278 32.500 0.029 0.000 0.889 84 K HN 0.929 nan 8.250 nan 0.000 0.484 85 G N 2.555 111.350 108.800 -0.007 0.000 2.205 85 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.261 85 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.261 85 G C 0.006 174.915 174.900 0.016 0.000 0.980 85 G CA 0.665 45.763 45.100 -0.002 0.000 0.632 85 G HN 0.761 nan 8.290 nan 0.000 0.533 86 E N 0.898 121.118 120.200 0.034 0.000 2.343 86 E HA 0.505 4.853 4.350 -0.003 0.000 0.269 86 E C 0.168 176.798 176.600 0.049 0.000 1.047 86 E CA -0.650 55.775 56.400 0.042 0.000 0.874 86 E CB 0.427 30.160 29.700 0.054 0.000 1.033 86 E HN 0.273 nan 8.360 nan 0.000 0.409 87 K N 3.983 124.410 120.400 0.045 0.000 2.234 87 K HA 0.337 4.655 4.320 -0.003 0.000 0.282 87 K C -0.497 176.139 176.600 0.060 0.000 1.039 87 K CA -0.322 55.999 56.287 0.056 0.000 0.928 87 K CB 0.747 33.271 32.500 0.040 0.000 1.039 87 K HN 0.444 nan 8.250 nan 0.000 0.470 88 L N 2.547 123.821 121.223 0.086 0.000 2.323 88 L HA 0.593 4.931 4.340 -0.003 0.000 0.265 88 L C -0.188 176.715 176.870 0.056 0.000 1.012 88 L CA -1.213 53.657 54.840 0.049 0.000 0.820 88 L CB 1.858 43.934 42.059 0.028 0.000 1.334 88 L HN 0.444 nan 8.230 nan 0.000 0.427 89 R N 0.807 121.295 120.500 -0.020 0.000 2.439 89 R HA 0.554 4.893 4.340 -0.003 0.000 0.310 89 R C -1.135 175.065 176.300 -0.166 0.000 0.955 89 R CA -0.698 55.382 56.100 -0.033 0.000 0.853 89 R CB 2.457 32.747 30.300 -0.015 0.000 1.171 89 R HN 0.311 nan 8.270 nan 0.000 0.449 90 V N 5.312 125.056 119.914 -0.283 0.000 2.546 90 V HA 0.130 4.249 4.120 -0.003 0.000 0.284 90 V C 1.188 177.108 176.094 -0.290 0.000 1.050 90 V CA -0.030 61.997 62.300 -0.456 0.000 0.981 90 V CB 1.396 32.691 31.823 -0.879 0.000 0.990 90 V HN 0.766 nan 8.190 nan 0.000 0.474 91 L N 3.270 124.300 121.223 -0.321 0.000 2.388 91 L HA 0.547 4.886 4.340 -0.003 0.000 0.209 91 L C 1.059 177.813 176.870 -0.194 0.000 1.061 91 L CA 0.903 55.611 54.840 -0.221 0.000 0.834 91 L CB 0.220 42.142 42.059 -0.228 0.000 1.029 91 L HN 0.844 nan 8.230 nan 0.000 0.473 92 G N -2.086 106.519 108.800 -0.326 0.000 2.428 92 G HA2 0.410 4.368 3.960 -0.003 0.000 0.304 92 G HA3 0.410 4.368 3.960 -0.003 0.000 0.304 92 G C -2.227 172.409 174.900 -0.440 0.000 1.303 92 G CA -0.482 44.508 45.100 -0.184 0.000 0.825 92 G HN -0.225 nan 8.290 nan 0.000 0.484 93 Y N 0.259 120.653 120.300 0.158 0.000 2.605 93 Y HA 0.549 5.104 4.550 0.008 0.000 0.343 93 Y C 0.660 176.803 175.900 0.405 0.000 1.036 93 Y CA -0.954 57.310 58.100 0.273 0.000 1.065 93 Y CB 1.855 40.400 38.460 0.142 0.000 1.288 93 Y HN 0.767 nan 8.280 nan 0.000 0.481 94 N N 0.273 119.281 118.700 0.512 0.000 2.418 94 N HA -0.015 4.723 4.740 -0.003 0.000 0.283 94 N C 1.113 176.751 175.510 0.213 0.000 1.267 94 N CA 0.084 53.286 53.050 0.254 0.000 0.975 94 N CB -0.266 38.202 38.487 -0.032 0.000 1.167 94 N HN 0.921 nan 8.380 nan 0.000 0.581 95 H N 0.181 119.287 119.070 0.060 0.000 2.321 95 H HA -0.178 4.382 4.556 0.006 0.000 0.295 95 H C 0.677 176.044 175.328 0.066 0.000 1.102 95 H CA 2.468 58.549 56.048 0.055 0.000 1.266 95 H CB -0.755 29.017 29.762 0.016 0.000 1.363 95 H HN 0.732 nan 8.280 nan 0.000 0.492 96 N N -0.069 118.256 118.700 -0.625 0.000 2.373 96 N HA 0.084 4.822 4.740 -0.003 0.000 0.181 96 N C 1.608 177.042 175.510 -0.127 0.000 1.082 96 N CA 1.031 53.854 53.050 -0.378 0.000 0.885 96 N CB -0.099 38.111 38.487 -0.461 0.000 0.977 96 N HN 0.641 nan 8.380 nan 0.000 0.462 97 G N 0.069 108.867 108.800 -0.003 0.000 2.159 97 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.256 97 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.256 97 G C 0.671 175.638 174.900 0.112 0.000 0.977 97 G CA 0.472 45.636 45.100 0.107 0.000 0.652 97 G HN 0.464 nan 8.290 nan 0.000 0.531 98 E N -1.511 118.708 120.200 0.032 0.000 2.274 98 E HA 0.064 4.412 4.350 -0.003 0.000 0.194 98 E C 0.504 176.960 176.600 -0.241 0.000 0.996 98 E CA 0.604 56.942 56.400 -0.103 0.000 0.840 98 E CB 0.116 29.730 29.700 -0.143 0.000 0.772 98 E HN 0.689 nan 8.360 nan 0.000 0.491 99 W N -0.496 120.846 121.300 0.071 0.000 2.736 99 W HA 0.377 5.048 4.660 0.018 0.000 0.335 99 W C -0.752 175.936 176.519 0.282 0.000 1.059 99 W CA -0.825 56.589 57.345 0.115 0.000 1.226 99 W CB 1.169 30.633 29.460 0.007 0.000 1.416 99 W HN -0.210 nan 8.180 nan 0.000 0.505 100 C N 1.844 121.388 119.300 0.406 0.000 2.456 100 C HA 0.393 4.851 4.460 -0.003 0.000 0.325 100 C C 0.069 175.029 174.990 -0.050 0.000 1.217 100 C CA -0.830 58.172 59.018 -0.026 0.000 1.687 100 C CB 1.249 28.778 27.740 -0.352 0.000 2.270 100 C HN 0.630 nan 8.230 nan 0.000 0.499 101 E N 1.594 121.459 120.200 -0.558 0.000 2.130 101 E HA 0.578 4.927 4.350 -0.003 0.000 0.284 101 E C -0.462 175.809 176.600 -0.549 0.000 1.018 101 E CA -0.049 55.800 56.400 -0.919 0.000 0.817 101 E CB 0.718 29.588 29.700 -1.383 0.000 1.078 101 E HN 0.848 nan 8.360 nan 0.000 0.396 102 A N 4.392 126.975 122.820 -0.396 0.000 2.423 102 A HA 0.493 4.812 4.320 -0.003 0.000 0.304 102 A C -0.983 176.485 177.584 -0.194 0.000 1.104 102 A CA -0.710 51.162 52.037 -0.275 0.000 0.757 102 A CB 1.635 20.517 19.000 -0.198 0.000 1.313 102 A HN 0.678 nan 8.150 nan 0.000 0.423 103 Q N 0.307 120.021 119.800 -0.144 0.000 2.337 103 Q HA 0.620 4.958 4.340 -0.003 0.000 0.266 103 Q C -0.364 175.606 176.000 -0.049 0.000 1.023 103 Q CA -0.607 55.140 55.803 -0.092 0.000 0.829 103 Q CB 2.356 31.041 28.738 -0.087 0.000 1.306 103 Q HN 0.926 nan 8.270 nan 0.000 0.449 104 T N -2.729 111.810 114.554 -0.025 0.000 2.831 104 T HA 0.297 4.646 4.350 -0.003 0.000 0.287 104 T C 0.784 175.484 174.700 -0.000 0.000 1.070 104 T CA -0.854 61.245 62.100 -0.001 0.000 1.010 104 T CB 1.040 69.920 68.868 0.020 0.000 1.264 104 T HN 0.682 nan 8.240 nan 0.000 0.532 105 K N 0.549 120.954 120.400 0.008 0.000 2.281 105 K HA -0.132 4.187 4.320 -0.003 0.000 0.203 105 K C 1.178 177.782 176.600 0.006 0.000 1.046 105 K CA 1.958 58.248 56.287 0.006 0.000 0.938 105 K CB -0.623 31.883 32.500 0.011 0.000 0.737 105 K HN 0.619 nan 8.250 nan 0.000 0.458 106 N N 0.125 118.830 118.700 0.010 0.000 2.373 106 N HA 0.127 4.865 4.740 -0.003 0.000 0.181 106 N C 0.450 175.962 175.510 0.004 0.000 1.082 106 N CA 0.184 53.240 53.050 0.010 0.000 0.885 106 N CB 1.061 39.560 38.487 0.019 0.000 0.977 106 N HN 0.429 nan 8.380 nan 0.000 0.462 107 G N -0.027 108.771 108.800 -0.003 0.000 2.398 107 G HA2 0.084 4.042 3.960 -0.003 0.000 0.251 107 G HA3 0.084 4.042 3.960 -0.003 0.000 0.251 107 G C -2.106 172.774 174.900 -0.033 0.000 1.277 107 G CA -0.725 44.367 45.100 -0.014 0.000 0.927 107 G HN 0.071 nan 8.290 nan 0.000 0.477 108 Q N -0.585 119.186 119.800 -0.047 0.000 2.340 108 Q HA 0.597 4.936 4.340 -0.003 0.000 0.276 108 Q C -0.458 175.477 176.000 -0.108 0.000 1.048 108 Q CA -0.025 55.719 55.803 -0.097 0.000 0.832 108 Q CB 1.996 30.664 28.738 -0.117 0.000 1.373 108 Q HN 2.249 nan 8.270 nan 0.000 0.409 109 G N 1.364 110.056 108.800 -0.180 0.000 2.324 109 G HA2 0.218 4.177 3.960 -0.003 0.000 0.293 109 G HA3 0.218 4.177 3.960 -0.003 0.000 0.293 109 G C -2.224 172.558 174.900 -0.196 0.000 1.297 109 G CA -1.002 43.989 45.100 -0.182 0.000 0.853 109 G HN 0.494 nan 8.290 nan 0.000 0.535 110 W N 0.307 121.634 121.300 0.045 0.000 2.261 110 W HA 0.548 5.201 4.660 -0.011 0.000 0.323 110 W C 0.639 177.304 176.519 0.243 0.000 1.243 110 W CA -0.071 57.337 57.345 0.105 0.000 1.210 110 W CB 1.532 30.995 29.460 0.004 0.000 1.149 110 W HN 0.565 nan 8.180 nan 0.000 0.562 111 V N 0.494 120.661 119.914 0.422 0.000 3.007 111 V HA 0.645 4.764 4.120 -0.003 0.000 0.311 111 V C -2.805 173.148 176.094 -0.234 0.000 1.120 111 V CA -3.713 58.590 62.300 0.005 0.000 0.980 111 V CB 1.787 33.590 31.823 -0.035 0.000 1.033 111 V HN 0.258 nan 8.190 nan 0.000 0.429 112 P HA 0.250 nan 4.420 nan 0.000 0.267 112 P C 0.806 177.886 177.300 -0.367 0.000 1.205 112 P CA 0.362 62.843 63.100 -1.032 0.000 0.765 112 P CB 1.046 31.951 31.700 -1.325 0.000 0.828 113 S N 1.936 117.504 115.700 -0.221 0.000 2.383 113 S HA -0.137 4.332 4.470 -0.003 0.000 0.229 113 S C 1.621 176.282 174.600 0.101 0.000 1.030 113 S CA 2.049 60.271 58.200 0.037 0.000 1.002 113 S CB -0.924 62.351 63.200 0.125 0.000 0.829 113 S HN 0.663 nan 8.310 nan 0.000 0.467 114 T N -1.842 112.759 114.554 0.078 0.000 3.160 114 T HA 0.062 4.411 4.350 -0.003 0.000 0.257 114 T C 0.872 175.770 174.700 0.329 0.000 1.147 114 T CA 0.483 62.688 62.100 0.175 0.000 1.064 114 T CB -0.360 68.588 68.868 0.134 0.000 0.949 114 T HN 0.344 nan 8.240 nan 0.000 0.526 115 Y N 1.859 122.189 120.300 0.050 0.000 2.457 115 Y HA 0.486 5.028 4.550 -0.013 0.000 0.263 115 Y C 0.800 176.719 175.900 0.031 0.000 1.164 115 Y CA -2.149 56.025 58.100 0.124 0.000 1.274 115 Y CB -0.041 38.466 38.460 0.079 0.000 1.097 115 Y HN 0.465 nan 8.280 nan 0.000 0.523 116 I N -3.667 117.016 120.570 0.188 0.000 2.969 116 I HA 0.786 4.954 4.170 -0.003 0.000 0.307 116 I C -0.628 175.628 176.117 0.231 0.000 1.149 116 I CA -0.852 60.569 61.300 0.202 0.000 1.008 116 I CB 2.700 40.849 38.000 0.248 0.000 1.232 116 I HN -0.286 nan 8.210 nan 0.000 0.435 117 T N 3.173 117.838 114.554 0.185 0.000 2.923 117 T HA 0.580 4.929 4.350 -0.003 0.000 0.311 117 T C -2.913 171.597 174.700 -0.317 0.000 1.183 117 T CA -1.509 60.580 62.100 -0.019 0.000 1.020 117 T CB 2.198 71.026 68.868 -0.068 0.000 1.165 117 T HN 0.508 nan 8.240 nan 0.000 0.482 118 P HA 0.323 nan 4.420 nan 0.000 0.266 118 P C -1.036 176.066 177.300 -0.330 0.000 1.195 118 P CA -0.195 62.425 63.100 -0.800 0.000 0.768 118 P CB 0.766 32.067 31.700 -0.665 0.000 0.838 119 V N 0.000 119.778 119.914 -0.227 0.000 0.000 119 V HA 0.000 4.118 4.120 -0.003 0.000 0.000 119 V CA 0.000 62.232 62.300 -0.114 0.000 0.000 119 V CB 0.000 31.785 31.823 -0.064 0.000 0.000 119 V HN 0.000 nan 8.190 nan 0.000 0.000