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 3eg1_1_B DATA FIRST_RESID 64 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE QYITPV 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 0.000 175.535 175.510 0.042 0.000 1.280 64 N CA 0.000 53.061 53.050 0.018 0.000 0.885 64 N CB 0.000 38.501 38.487 0.023 0.000 1.341 65 L N 2.505 123.689 121.223 -0.065 0.000 2.350 65 L HA 0.658 4.987 4.340 -0.017 0.000 0.275 65 L C -0.994 175.778 176.870 -0.164 0.000 1.099 65 L CA 0.231 55.070 54.840 -0.002 0.000 0.808 65 L CB 0.265 42.316 42.059 -0.013 0.000 1.149 65 L HN 0.369 nan 8.230 nan 0.000 0.442 66 F N 3.271 123.223 119.950 0.003 0.000 2.575 66 F HA 0.710 5.228 4.527 -0.015 0.000 0.330 66 F C -0.195 175.605 175.800 -0.001 0.000 1.056 66 F CA -0.660 57.343 58.000 0.005 0.000 0.964 66 F CB 1.980 40.988 39.000 0.014 0.000 1.258 66 F HN 0.213 nan 8.300 nan 0.000 0.484 67 V N 1.324 121.347 119.914 0.182 0.000 2.709 67 V HA 0.821 4.930 4.120 -0.017 0.000 0.308 67 V C -0.896 175.245 176.094 0.078 0.000 1.062 67 V CA -0.863 61.489 62.300 0.088 0.000 0.901 67 V CB 1.639 33.474 31.823 0.019 0.000 1.003 67 V HN 0.947 nan 8.190 nan 0.000 0.425 68 A N 5.963 128.816 122.820 0.056 0.000 2.454 68 A HA 0.470 4.780 4.320 -0.017 0.000 0.260 68 A C 0.760 178.288 177.584 -0.093 0.000 1.106 68 A CA -0.093 51.964 52.037 0.033 0.000 0.780 68 A CB 0.242 19.297 19.000 0.092 0.000 1.044 68 A HN 1.006 nan 8.150 nan 0.000 0.498 69 L N 1.481 122.543 121.223 -0.267 0.000 2.240 69 L HA 0.055 4.385 4.340 -0.017 0.000 0.211 69 L C -0.320 176.041 176.870 -0.848 0.000 1.106 69 L CA 0.831 55.280 54.840 -0.652 0.000 0.793 69 L CB -0.336 41.098 42.059 -1.042 0.000 0.927 69 L HN 0.770 nan 8.230 nan 0.000 0.446 70 Y N -2.339 117.915 120.300 -0.077 0.000 2.597 70 Y HA 0.351 4.890 4.550 -0.018 0.000 0.340 70 Y C -0.533 175.422 175.900 0.092 0.000 1.097 70 Y CA -2.177 55.858 58.100 -0.107 0.000 1.037 70 Y CB 0.464 38.663 38.460 -0.434 0.000 1.305 70 Y HN -0.231 nan 8.280 nan 0.000 0.463 71 D N 1.239 121.812 120.400 0.289 0.000 2.399 71 D HA 0.296 4.925 4.640 -0.017 0.000 0.241 71 D C -1.181 175.435 176.300 0.526 0.000 1.133 71 D CA 0.585 54.772 54.000 0.310 0.000 0.890 71 D CB 0.514 41.432 40.800 0.197 0.000 1.201 71 D HN 0.390 nan 8.370 nan 0.000 0.432 72 F N 1.480 121.611 119.950 0.302 0.000 2.581 72 F HA 0.463 4.978 4.527 -0.020 0.000 0.311 72 F C -1.641 174.249 175.800 0.149 0.000 1.113 72 F CA -0.844 57.305 58.000 0.249 0.000 0.935 72 F CB 1.239 40.332 39.000 0.156 0.000 1.232 72 F HN 0.086 nan 8.300 nan 0.000 0.445 73 V N 5.883 125.381 119.914 -0.694 0.000 2.370 73 V HA 0.686 4.795 4.120 -0.017 0.000 0.283 73 V C 0.325 175.907 176.094 -0.853 0.000 1.023 73 V CA -0.631 61.328 62.300 -0.568 0.000 0.857 73 V CB 1.059 32.736 31.823 -0.244 0.000 0.985 73 V HN 1.054 nan 8.190 nan 0.000 0.443 74 A N 3.724 126.250 122.820 -0.490 0.000 2.511 74 A HA 0.398 4.707 4.320 -0.017 0.000 0.242 74 A C 0.772 178.262 177.584 -0.156 0.000 1.069 74 A CA 0.416 52.318 52.037 -0.225 0.000 0.763 74 A CB 0.374 19.360 19.000 -0.024 0.000 1.001 74 A HN 1.047 nan 8.150 nan 0.000 0.498 75 S N 2.858 118.515 115.700 -0.072 0.000 2.143 75 S HA 0.495 4.955 4.470 -0.017 0.000 0.188 75 S C 0.957 175.545 174.600 -0.019 0.000 1.431 75 S CA 0.636 58.810 58.200 -0.043 0.000 1.253 75 S CB -1.324 61.860 63.200 -0.027 0.000 1.137 75 S HN 2.507 nan 8.310 nan 0.000 0.457 76 G N 2.813 111.604 108.800 -0.015 0.000 2.627 76 G HA2 -0.343 3.606 3.960 -0.017 0.000 0.312 76 G HA3 -0.343 3.606 3.960 -0.017 0.000 0.312 76 G C 0.014 174.908 174.900 -0.011 0.000 1.299 76 G CA 0.446 45.541 45.100 -0.008 0.000 0.989 76 G HN 0.864 nan 8.290 nan 0.000 0.547 77 D N 0.188 120.571 120.400 -0.028 0.000 2.911 77 D HA -0.203 4.426 4.640 -0.017 0.000 0.227 77 D C 0.872 177.145 176.300 -0.044 0.000 1.164 77 D CA 1.680 55.640 54.000 -0.066 0.000 0.782 77 D CB -1.648 39.081 40.800 -0.118 0.000 1.094 77 D HN 1.171 nan 8.370 nan 0.000 0.425 78 N N -2.034 116.681 118.700 0.025 0.000 2.782 78 N HA -0.221 4.508 4.740 -0.017 0.000 0.251 78 N C -0.016 175.601 175.510 0.178 0.000 1.101 78 N CA 1.187 54.303 53.050 0.110 0.000 0.764 78 N CB -1.027 37.577 38.487 0.194 0.000 1.122 78 N HN 0.567 nan 8.380 nan 0.000 0.561 79 T N -1.424 113.204 114.554 0.124 0.000 2.902 79 T HA 0.619 4.959 4.350 -0.017 0.000 0.280 79 T C -0.110 174.718 174.700 0.214 0.000 0.992 79 T CA -0.845 61.391 62.100 0.227 0.000 1.015 79 T CB 2.420 71.470 68.868 0.304 0.000 1.044 79 T HN 0.185 nan 8.240 nan 0.000 0.520 80 L N 1.200 122.610 121.223 0.312 0.000 2.356 80 L HA 0.593 4.922 4.340 -0.017 0.000 0.277 80 L C -0.226 176.837 176.870 0.323 0.000 0.996 80 L CA -0.284 54.688 54.840 0.220 0.000 0.822 80 L CB 2.073 44.213 42.059 0.136 0.000 1.256 80 L HN 0.832 nan 8.230 nan 0.000 0.413 81 S N 5.759 121.558 115.700 0.164 0.000 2.565 81 S HA 0.707 5.166 4.470 -0.017 0.000 0.276 81 S C -0.234 174.479 174.600 0.188 0.000 1.326 81 S CA -0.297 57.980 58.200 0.127 0.000 1.045 81 S CB 0.364 63.572 63.200 0.014 0.000 0.918 81 S HN 0.597 nan 8.310 nan 0.000 0.505 82 I N -0.945 119.774 120.570 0.248 0.000 2.894 82 I HA 0.642 4.801 4.170 -0.017 0.000 0.302 82 I C -0.843 175.392 176.117 0.196 0.000 1.188 82 I CA -0.780 60.644 61.300 0.208 0.000 1.014 82 I CB 2.411 40.551 38.000 0.233 0.000 1.242 82 I HN 0.305 nan 8.210 nan 0.000 0.430 83 T N 2.284 116.922 114.554 0.140 0.000 2.855 83 T HA 0.306 4.646 4.350 -0.017 0.000 0.281 83 T C -0.335 174.425 174.700 0.100 0.000 1.007 83 T CA -0.630 61.540 62.100 0.117 0.000 1.009 83 T CB 1.591 70.506 68.868 0.079 0.000 0.983 83 T HN 0.667 nan 8.240 nan 0.000 0.455 84 K N 1.201 121.655 120.400 0.090 0.000 2.530 84 K HA 0.188 4.498 4.320 -0.017 0.000 0.280 84 K C 1.354 177.968 176.600 0.024 0.000 1.004 84 K CA 1.449 57.760 56.287 0.040 0.000 1.071 84 K CB -0.357 32.163 32.500 0.033 0.000 0.876 84 K HN 0.907 nan 8.250 nan 0.000 0.487 85 G N 2.589 111.392 108.800 0.004 0.000 2.241 85 G HA2 -0.314 3.636 3.960 -0.017 0.000 0.244 85 G HA3 -0.314 3.636 3.960 -0.017 0.000 0.244 85 G C 0.028 174.942 174.900 0.023 0.000 0.998 85 G CA 0.337 45.441 45.100 0.007 0.000 0.621 85 G HN 0.711 nan 8.290 nan 0.000 0.519 86 E N 1.358 121.581 120.200 0.039 0.000 2.360 86 E HA 0.374 4.713 4.350 -0.017 0.000 0.269 86 E C 0.398 177.030 176.600 0.053 0.000 1.022 86 E CA -0.252 56.176 56.400 0.047 0.000 0.887 86 E CB 0.317 30.054 29.700 0.062 0.000 0.990 86 E HN 0.302 nan 8.360 nan 0.000 0.426 87 K N 4.023 124.451 120.400 0.048 0.000 2.144 87 K HA 0.395 4.705 4.320 -0.017 0.000 0.270 87 K C -0.253 176.389 176.600 0.070 0.000 1.005 87 K CA -0.397 55.926 56.287 0.059 0.000 0.932 87 K CB 0.735 33.259 32.500 0.040 0.000 1.021 87 K HN 0.409 nan 8.250 nan 0.000 0.462 88 L N -1.408 119.877 121.223 0.103 0.000 2.600 88 L HA 0.640 4.969 4.340 -0.017 0.000 0.257 88 L C -0.871 176.075 176.870 0.127 0.000 1.048 88 L CA -1.393 53.497 54.840 0.083 0.000 0.869 88 L CB 1.520 43.611 42.059 0.053 0.000 1.482 88 L HN 0.237 nan 8.230 nan 0.000 0.408 89 R N 0.712 121.246 120.500 0.058 0.000 2.532 89 R HA 0.747 5.077 4.340 -0.017 0.000 0.295 89 R C -1.299 174.960 176.300 -0.068 0.000 0.968 89 R CA -0.883 55.255 56.100 0.063 0.000 0.916 89 R CB 2.364 32.675 30.300 0.018 0.000 1.124 89 R HN 0.573 nan 8.270 nan 0.000 0.463 90 V N 5.099 124.940 119.914 -0.121 0.000 2.370 90 V HA 0.271 4.381 4.120 -0.017 0.000 0.283 90 V C 1.069 177.010 176.094 -0.256 0.000 1.023 90 V CA -0.281 61.804 62.300 -0.359 0.000 0.857 90 V CB 1.575 32.960 31.823 -0.731 0.000 0.985 90 V HN 0.643 nan 8.190 nan 0.000 0.443 91 L N 4.168 125.199 121.223 -0.321 0.000 2.664 91 L HA 0.639 4.969 4.340 -0.017 0.000 0.233 91 L C 0.929 177.647 176.870 -0.253 0.000 1.113 91 L CA 0.430 55.127 54.840 -0.239 0.000 0.896 91 L CB 0.329 42.255 42.059 -0.222 0.000 1.163 91 L HN 0.818 nan 8.230 nan 0.000 0.497 92 G N -1.229 107.315 108.800 -0.426 0.000 2.321 92 G HA2 0.337 4.286 3.960 -0.017 0.000 0.298 92 G HA3 0.337 4.286 3.960 -0.017 0.000 0.298 92 G C -2.210 172.347 174.900 -0.571 0.000 1.385 92 G CA -0.616 44.294 45.100 -0.317 0.000 0.856 92 G HN -0.198 nan 8.290 nan 0.000 0.584 93 Y N 0.420 120.844 120.300 0.207 0.000 2.576 93 Y HA 0.570 5.109 4.550 -0.018 0.000 0.346 93 Y C 0.692 176.829 175.900 0.395 0.000 1.018 93 Y CA -0.943 57.348 58.100 0.318 0.000 1.050 93 Y CB 1.999 40.555 38.460 0.161 0.000 1.280 93 Y HN 0.810 nan 8.280 nan 0.000 0.474 94 N N 0.669 119.655 118.700 0.477 0.000 2.366 94 N HA -0.039 4.691 4.740 -0.017 0.000 0.277 94 N C 0.909 176.583 175.510 0.274 0.000 1.275 94 N CA 0.054 53.245 53.050 0.235 0.000 0.964 94 N CB 0.021 38.502 38.487 -0.009 0.000 1.167 94 N HN 0.912 nan 8.380 nan 0.000 0.568 95 H N -0.403 118.702 119.070 0.059 0.000 2.423 95 H HA -0.056 4.495 4.556 -0.009 0.000 0.297 95 H C 0.449 175.806 175.328 0.049 0.000 1.075 95 H CA 1.795 57.875 56.048 0.052 0.000 1.342 95 H CB -0.686 29.088 29.762 0.021 0.000 1.395 95 H HN 0.719 nan 8.280 nan 0.000 0.530 96 N N -0.214 118.184 118.700 -0.504 0.000 2.280 96 N HA 0.107 4.837 4.740 -0.017 0.000 0.192 96 N C 1.500 176.928 175.510 -0.137 0.000 1.109 96 N CA 0.683 53.489 53.050 -0.406 0.000 0.855 96 N CB 0.087 38.270 38.487 -0.508 0.000 0.974 96 N HN 0.528 nan 8.380 nan 0.000 0.482 97 G N 0.304 109.099 108.800 -0.008 0.000 2.184 97 G HA2 -0.391 3.558 3.960 -0.017 0.000 0.264 97 G HA3 -0.391 3.558 3.960 -0.017 0.000 0.264 97 G C 0.764 175.690 174.900 0.044 0.000 0.975 97 G CA 0.629 45.759 45.100 0.051 0.000 0.642 97 G HN 0.492 nan 8.290 nan 0.000 0.536 98 E N -1.442 118.741 120.200 -0.028 0.000 2.208 98 E HA 0.065 4.404 4.350 -0.017 0.000 0.193 98 E C 0.622 177.010 176.600 -0.354 0.000 0.988 98 E CA 0.724 56.989 56.400 -0.225 0.000 0.828 98 E CB 0.103 29.601 29.700 -0.336 0.000 0.763 98 E HN 0.714 nan 8.360 nan 0.000 0.478 99 W N 0.099 121.432 121.300 0.056 0.000 2.761 99 W HA 0.403 5.058 4.660 -0.008 0.000 0.340 99 W C -0.522 176.199 176.519 0.337 0.000 1.072 99 W CA -1.050 56.365 57.345 0.115 0.000 1.215 99 W CB 1.247 30.702 29.460 -0.009 0.000 1.420 99 W HN -0.096 nan 8.180 nan 0.000 0.519 100 C N 0.449 120.073 119.300 0.540 0.000 2.712 100 C HA 0.694 5.143 4.460 -0.017 0.000 0.308 100 C C -0.340 174.584 174.990 -0.111 0.000 1.201 100 C CA -0.993 58.110 59.018 0.141 0.000 1.554 100 C CB 1.310 28.890 27.740 -0.268 0.000 2.117 100 C HN 0.750 nan 8.230 nan 0.000 0.480 101 E N 1.808 121.588 120.200 -0.701 0.000 2.070 101 E HA 0.565 4.905 4.350 -0.017 0.000 0.282 101 E C 0.182 176.452 176.600 -0.549 0.000 1.104 101 E CA 0.294 56.078 56.400 -1.028 0.000 0.876 101 E CB 0.491 29.441 29.700 -1.249 0.000 1.055 101 E HN 1.046 nan 8.360 nan 0.000 0.401 102 A N 4.482 127.074 122.820 -0.380 0.000 2.294 102 A HA 0.599 4.909 4.320 -0.017 0.000 0.330 102 A C -0.766 176.712 177.584 -0.177 0.000 1.133 102 A CA -0.684 51.213 52.037 -0.235 0.000 0.836 102 A CB 1.180 20.100 19.000 -0.134 0.000 1.190 102 A HN 0.652 nan 8.150 nan 0.000 0.492 103 Q N 0.373 120.105 119.800 -0.114 0.000 2.274 103 Q HA 0.545 4.874 4.340 -0.017 0.000 0.268 103 Q C -0.571 175.412 176.000 -0.028 0.000 1.015 103 Q CA -0.438 55.321 55.803 -0.074 0.000 0.775 103 Q CB 1.687 30.379 28.738 -0.077 0.000 1.256 103 Q HN 0.967 nan 8.270 nan 0.000 0.442 104 T N -0.597 113.950 114.554 -0.012 0.000 2.762 104 T HA 0.361 4.700 4.350 -0.017 0.000 0.272 104 T C 0.971 175.675 174.700 0.006 0.000 0.982 104 T CA -0.287 61.819 62.100 0.010 0.000 1.013 104 T CB 0.895 69.780 68.868 0.027 0.000 1.309 104 T HN 0.715 nan 8.240 nan 0.000 0.572 105 K N 0.583 120.991 120.400 0.013 0.000 2.152 105 K HA -0.159 4.151 4.320 -0.017 0.000 0.206 105 K C 1.354 177.960 176.600 0.009 0.000 1.048 105 K CA 2.070 58.363 56.287 0.011 0.000 0.933 105 K CB -0.687 31.822 32.500 0.014 0.000 0.721 105 K HN 0.590 nan 8.250 nan 0.000 0.447 106 N N 0.337 119.045 118.700 0.013 0.000 2.353 106 N HA 0.132 4.861 4.740 -0.017 0.000 0.185 106 N C 0.227 175.740 175.510 0.006 0.000 1.098 106 N CA 0.253 53.311 53.050 0.013 0.000 0.872 106 N CB 1.090 39.591 38.487 0.023 0.000 0.970 106 N HN 0.466 nan 8.380 nan 0.000 0.467 107 G N -0.344 108.455 108.800 -0.002 0.000 2.357 107 G HA2 -0.026 3.923 3.960 -0.017 0.000 0.289 107 G HA3 -0.026 3.923 3.960 -0.017 0.000 0.289 107 G C -1.886 172.997 174.900 -0.028 0.000 1.302 107 G CA -0.859 44.233 45.100 -0.013 0.000 0.936 107 G HN -0.000 nan 8.290 nan 0.000 0.513 108 Q N -0.981 118.791 119.800 -0.048 0.000 2.306 108 Q HA 0.736 5.065 4.340 -0.017 0.000 0.269 108 Q C 0.197 176.146 176.000 -0.084 0.000 1.053 108 Q CA -0.237 55.510 55.803 -0.092 0.000 0.879 108 Q CB 2.222 30.879 28.738 -0.135 0.000 1.344 108 Q HN 1.816 nan 8.270 nan 0.000 0.464 109 G N -0.351 108.358 108.800 -0.152 0.000 2.320 109 G HA2 0.166 4.116 3.960 -0.017 0.000 0.297 109 G HA3 0.166 4.116 3.960 -0.017 0.000 0.297 109 G C -2.213 172.572 174.900 -0.191 0.000 1.344 109 G CA -1.114 43.901 45.100 -0.141 0.000 0.851 109 G HN 0.475 nan 8.290 nan 0.000 0.567 110 W N 0.251 121.546 121.300 -0.008 0.000 2.218 110 W HA 0.512 5.160 4.660 -0.019 0.000 0.326 110 W C 0.766 177.374 176.519 0.148 0.000 1.276 110 W CA 0.266 57.624 57.345 0.022 0.000 1.210 110 W CB 1.431 30.809 29.460 -0.137 0.000 1.143 110 W HN 0.613 nan 8.180 nan 0.000 0.563 111 V N 0.819 120.965 119.914 0.386 0.000 3.078 111 V HA 0.656 4.766 4.120 -0.017 0.000 0.311 111 V C -2.817 173.176 176.094 -0.168 0.000 1.138 111 V CA -3.661 58.627 62.300 -0.020 0.000 1.007 111 V CB 1.842 33.619 31.823 -0.077 0.000 1.045 111 V HN 0.252 nan 8.190 nan 0.000 0.432 112 P HA 0.280 nan 4.420 nan 0.000 0.267 112 P C 0.725 177.841 177.300 -0.306 0.000 1.209 112 P CA 0.353 62.936 63.100 -0.862 0.000 0.763 112 P CB 1.116 32.081 31.700 -1.225 0.000 0.816 113 S N 2.237 117.827 115.700 -0.184 0.000 2.399 113 S HA -0.169 4.291 4.470 -0.017 0.000 0.231 113 S C 1.607 176.238 174.600 0.052 0.000 1.022 113 S CA 1.173 59.382 58.200 0.014 0.000 0.983 113 S CB -0.413 62.839 63.200 0.087 0.000 0.803 113 S HN 0.548 nan 8.310 nan 0.000 0.480 114 Q N -0.376 119.451 119.800 0.044 0.000 2.436 114 Q HA 0.036 4.366 4.340 -0.017 0.000 0.209 114 Q C 0.805 177.012 176.000 0.345 0.000 0.965 114 Q CA 0.752 56.657 55.803 0.169 0.000 0.910 114 Q CB -0.191 28.640 28.738 0.156 0.000 0.980 114 Q HN 0.731 nan 8.270 nan 0.000 0.491 115 Y N 0.290 120.615 120.300 0.043 0.000 2.511 115 Y HA 0.125 4.666 4.550 -0.015 0.000 0.279 115 Y C 1.272 177.170 175.900 -0.003 0.000 1.157 115 Y CA -0.514 57.658 58.100 0.119 0.000 1.300 115 Y CB 0.609 39.131 38.460 0.102 0.000 1.052 115 Y HN 0.065 nan 8.280 nan 0.000 0.529 116 I N -3.205 117.456 120.570 0.151 0.000 2.892 116 I HA 0.745 4.904 4.170 -0.017 0.000 0.306 116 I C -0.597 175.638 176.117 0.197 0.000 1.078 116 I CA -0.680 60.701 61.300 0.135 0.000 1.032 116 I CB 2.579 40.652 38.000 0.121 0.000 1.229 116 I HN -0.376 nan 8.210 nan 0.000 0.435 117 T N 3.042 117.751 114.554 0.259 0.000 2.894 117 T HA 0.582 4.922 4.350 -0.017 0.000 0.309 117 T C -2.921 171.855 174.700 0.127 0.000 1.208 117 T CA -1.322 60.921 62.100 0.238 0.000 1.016 117 T CB 2.199 71.104 68.868 0.061 0.000 1.192 117 T HN 0.546 nan 8.240 nan 0.000 0.491 118 P HA 0.329 nan 4.420 nan 0.000 0.272 118 P C -0.445 176.671 177.300 -0.307 0.000 1.223 118 P CA -0.377 62.308 63.100 -0.692 0.000 0.784 118 P CB 0.460 31.741 31.700 -0.700 0.000 0.923 119 V N 0.000 119.744 119.914 -0.283 0.000 0.000 119 V HA 0.000 4.110 4.120 -0.017 0.000 0.000 119 V CA 0.000 62.214 62.300 -0.143 0.000 0.000 119 V CB 0.000 31.764 31.823 -0.098 0.000 0.000 119 V HN 0.000 nan 8.190 nan 0.000 0.000