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 3egu_1_A DATA FIRST_RESID 63 DATA SEQUENCE PNLFVALYDF VASGDNTLSI TKGEKLRVLG YNHNGEWCEA QTKNGQGWVP DATA SEQUENCE SAYITPV 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 63 P HA 0.000 nan 4.420 nan 0.000 0.216 63 P C 0.000 177.338 177.300 0.064 0.000 1.155 63 P CA 0.000 63.125 63.100 0.041 0.000 0.800 63 P CB 0.000 31.716 31.700 0.027 0.000 0.726 64 N N 2.284 121.043 118.700 0.098 0.000 2.819 64 N HA 0.171 4.912 4.740 0.001 0.000 0.284 64 N C -0.345 175.337 175.510 0.287 0.000 1.196 64 N CA -0.132 53.028 53.050 0.185 0.000 1.114 64 N CB 0.372 38.987 38.487 0.214 0.000 1.437 64 N HN 0.319 nan 8.380 nan 0.000 0.518 65 L N 1.730 123.081 121.223 0.213 0.000 2.357 65 L HA 0.617 4.958 4.340 0.001 0.000 0.273 65 L C -0.871 176.172 176.870 0.288 0.000 1.080 65 L CA -0.324 54.646 54.840 0.216 0.000 0.803 65 L CB 0.477 42.589 42.059 0.088 0.000 1.174 65 L HN 0.270 nan 8.230 nan 0.000 0.443 66 F N 2.729 122.677 119.950 -0.003 0.000 2.640 66 F HA 0.705 5.230 4.527 -0.002 0.000 0.324 66 F C -0.441 175.356 175.800 -0.006 0.000 1.077 66 F CA -0.713 57.286 58.000 -0.002 0.000 0.965 66 F CB 2.043 41.044 39.000 0.002 0.000 1.351 66 F HN 0.172 nan 8.300 nan 0.000 0.487 67 V N 1.171 121.179 119.914 0.157 0.000 2.789 67 V HA 0.840 4.961 4.120 0.001 0.000 0.311 67 V C -0.980 175.159 176.094 0.074 0.000 1.073 67 V CA -0.829 61.518 62.300 0.079 0.000 0.921 67 V CB 1.783 33.611 31.823 0.010 0.000 1.009 67 V HN 0.940 nan 8.190 nan 0.000 0.426 68 A N 5.764 128.616 122.820 0.053 0.000 2.362 68 A HA 0.524 4.845 4.320 0.001 0.000 0.276 68 A C 0.719 178.253 177.584 -0.083 0.000 1.153 68 A CA -0.245 51.813 52.037 0.035 0.000 0.813 68 A CB 0.339 19.388 19.000 0.082 0.000 1.081 68 A HN 0.960 nan 8.150 nan 0.000 0.507 69 L N 1.365 122.448 121.223 -0.233 0.000 2.209 69 L HA 0.078 4.419 4.340 0.001 0.000 0.207 69 L C -0.223 176.161 176.870 -0.810 0.000 1.094 69 L CA 0.783 55.268 54.840 -0.592 0.000 0.790 69 L CB -0.523 41.006 42.059 -0.883 0.000 0.932 69 L HN 0.763 nan 8.230 nan 0.000 0.447 70 Y N -2.064 118.195 120.300 -0.067 0.000 2.615 70 Y HA 0.389 4.941 4.550 0.004 0.000 0.341 70 Y C -0.551 175.411 175.900 0.103 0.000 1.089 70 Y CA -2.126 55.928 58.100 -0.075 0.000 1.049 70 Y CB 0.360 38.634 38.460 -0.311 0.000 1.296 70 Y HN -0.228 nan 8.280 nan 0.000 0.470 71 D N 1.279 121.849 120.400 0.284 0.000 2.423 71 D HA 0.221 4.861 4.640 0.001 0.000 0.238 71 D C -1.223 175.357 176.300 0.466 0.000 1.142 71 D CA 0.722 54.893 54.000 0.285 0.000 0.884 71 D CB 0.409 41.317 40.800 0.179 0.000 1.199 71 D HN 0.419 nan 8.370 nan 0.000 0.438 72 F N 2.013 122.121 119.950 0.263 0.000 2.585 72 F HA 0.359 4.886 4.527 -0.000 0.000 0.319 72 F C -1.421 174.466 175.800 0.146 0.000 1.165 72 F CA -0.883 57.264 58.000 0.245 0.000 0.949 72 F CB 1.099 40.217 39.000 0.197 0.000 1.218 72 F HN 0.064 nan 8.300 nan 0.000 0.453 73 V N 6.505 126.098 119.914 -0.534 0.000 2.432 73 V HA 0.540 4.661 4.120 0.001 0.000 0.271 73 V C 0.637 176.222 176.094 -0.849 0.000 1.046 73 V CA -0.428 61.573 62.300 -0.498 0.000 0.945 73 V CB 0.775 32.464 31.823 -0.223 0.000 0.992 73 V HN 1.018 nan 8.190 nan 0.000 0.471 74 A N 4.835 127.341 122.820 -0.524 0.000 2.580 74 A HA 0.312 4.633 4.320 0.001 0.000 0.244 74 A C 1.173 178.642 177.584 -0.192 0.000 1.045 74 A CA 0.807 52.663 52.037 -0.302 0.000 0.761 74 A CB 0.011 18.964 19.000 -0.079 0.000 0.962 74 A HN 1.166 nan 8.150 nan 0.000 0.512 75 S N 2.884 118.542 115.700 -0.070 0.000 3.214 75 S HA 0.542 5.013 4.470 0.001 0.000 0.182 75 S C 1.254 175.864 174.600 0.016 0.000 0.728 75 S CA 0.443 58.637 58.200 -0.010 0.000 0.814 75 S CB -0.695 62.542 63.200 0.062 0.000 0.859 75 S HN 1.294 nan 8.310 nan 0.000 0.647 76 G N 1.112 109.933 108.800 0.034 0.000 2.546 76 G HA2 0.431 4.391 3.960 0.001 0.000 0.239 76 G HA3 0.431 4.391 3.960 0.001 0.000 0.239 76 G C -1.217 173.668 174.900 -0.024 0.000 1.476 76 G CA -0.473 44.617 45.100 -0.017 0.000 1.064 76 G HN 0.441 nan 8.290 nan 0.000 0.561 77 D N 0.756 121.116 120.400 -0.067 0.000 2.382 77 D HA 0.200 4.841 4.640 0.001 0.000 0.259 77 D C 0.318 176.624 176.300 0.010 0.000 1.224 77 D CA 0.694 54.669 54.000 -0.041 0.000 0.894 77 D CB 0.161 40.918 40.800 -0.072 0.000 1.127 77 D HN 0.474 nan 8.370 nan 0.000 0.487 78 N N -0.230 118.510 118.700 0.067 0.000 2.721 78 N HA -0.241 4.500 4.740 0.001 0.000 0.249 78 N C -0.413 175.227 175.510 0.217 0.000 1.072 78 N CA 1.086 54.218 53.050 0.136 0.000 0.710 78 N CB -2.425 36.166 38.487 0.173 0.000 0.993 78 N HN 0.415 nan 8.380 nan 0.000 0.547 79 T N -3.258 111.404 114.554 0.180 0.000 2.918 79 T HA 0.632 4.982 4.350 0.001 0.000 0.283 79 T C -0.026 174.816 174.700 0.236 0.000 1.001 79 T CA -1.045 61.225 62.100 0.284 0.000 1.041 79 T CB 1.971 71.067 68.868 0.380 0.000 1.028 79 T HN 0.374 nan 8.240 nan 0.000 0.511 80 L N 1.416 122.830 121.223 0.318 0.000 2.386 80 L HA 0.604 4.944 4.340 0.001 0.000 0.271 80 L C -0.226 176.808 176.870 0.274 0.000 0.993 80 L CA -0.326 54.641 54.840 0.211 0.000 0.819 80 L CB 2.345 44.487 42.059 0.140 0.000 1.294 80 L HN 0.867 nan 8.230 nan 0.000 0.414 81 S N 5.620 121.397 115.700 0.129 0.000 2.528 81 S HA 0.630 5.101 4.470 0.001 0.000 0.277 81 S C -0.223 174.470 174.600 0.154 0.000 1.297 81 S CA -0.291 57.966 58.200 0.096 0.000 1.052 81 S CB 0.020 63.225 63.200 0.007 0.000 0.917 81 S HN 0.555 nan 8.310 nan 0.000 0.492 82 I N -0.326 120.375 120.570 0.218 0.000 2.730 82 I HA 0.639 4.810 4.170 0.001 0.000 0.298 82 I C -0.529 175.694 176.117 0.177 0.000 1.089 82 I CA -0.741 60.673 61.300 0.189 0.000 1.041 82 I CB 2.324 40.453 38.000 0.216 0.000 1.235 82 I HN 0.270 nan 8.210 nan 0.000 0.423 83 T N 3.006 117.635 114.554 0.125 0.000 2.902 83 T HA 0.260 4.611 4.350 0.001 0.000 0.283 83 T C -0.182 174.573 174.700 0.093 0.000 1.009 83 T CA -0.618 61.545 62.100 0.105 0.000 1.051 83 T CB 1.401 70.311 68.868 0.070 0.000 0.999 83 T HN 0.618 nan 8.240 nan 0.000 0.474 84 K N 1.161 121.611 120.400 0.084 0.000 2.484 84 K HA 0.210 4.530 4.320 0.001 0.000 0.280 84 K C 1.323 177.937 176.600 0.023 0.000 1.013 84 K CA 1.064 57.377 56.287 0.044 0.000 1.029 84 K CB -0.258 32.268 32.500 0.043 0.000 0.902 84 K HN 0.904 nan 8.250 nan 0.000 0.481 85 G N 2.617 111.416 108.800 -0.000 0.000 2.189 85 G HA2 -0.352 3.608 3.960 0.001 0.000 0.267 85 G HA3 -0.352 3.608 3.960 0.001 0.000 0.267 85 G C -0.025 174.885 174.900 0.018 0.000 0.975 85 G CA 0.952 46.053 45.100 0.001 0.000 0.644 85 G HN 0.826 nan 8.290 nan 0.000 0.537 86 E N 0.320 120.541 120.200 0.034 0.000 2.349 86 E HA 0.624 4.974 4.350 0.001 0.000 0.265 86 E C 0.080 176.709 176.600 0.048 0.000 1.064 86 E CA -0.711 55.712 56.400 0.040 0.000 0.886 86 E CB 0.865 30.592 29.700 0.045 0.000 1.036 86 E HN 0.276 nan 8.360 nan 0.000 0.413 87 K N 2.030 122.457 120.400 0.045 0.000 2.110 87 K HA 0.364 4.685 4.320 0.001 0.000 0.263 87 K C -0.436 176.199 176.600 0.058 0.000 0.975 87 K CA -0.806 55.515 56.287 0.058 0.000 0.895 87 K CB 0.926 33.453 32.500 0.046 0.000 1.060 87 K HN 0.447 nan 8.250 nan 0.000 0.448 88 L N -1.009 120.262 121.223 0.080 0.000 2.491 88 L HA 0.632 4.973 4.340 0.001 0.000 0.254 88 L C -1.106 175.786 176.870 0.037 0.000 1.048 88 L CA -1.078 53.786 54.840 0.041 0.000 0.855 88 L CB 1.321 43.391 42.059 0.017 0.000 1.466 88 L HN 0.616 nan 8.230 nan 0.000 0.409 89 R N 0.494 120.972 120.500 -0.037 0.000 2.534 89 R HA 0.755 5.096 4.340 0.001 0.000 0.301 89 R C -1.059 175.124 176.300 -0.195 0.000 0.961 89 R CA -0.888 55.174 56.100 -0.063 0.000 0.871 89 R CB 2.687 32.968 30.300 -0.032 0.000 1.170 89 R HN 0.461 nan 8.270 nan 0.000 0.446 90 V N 4.703 124.439 119.914 -0.296 0.000 2.509 90 V HA 0.182 4.303 4.120 0.001 0.000 0.284 90 V C 1.143 177.069 176.094 -0.280 0.000 1.047 90 V CA -0.193 61.847 62.300 -0.434 0.000 0.952 90 V CB 1.453 32.823 31.823 -0.755 0.000 0.988 90 V HN 0.736 nan 8.190 nan 0.000 0.469 91 L N 3.288 124.328 121.223 -0.306 0.000 2.500 91 L HA 0.579 4.920 4.340 0.001 0.000 0.219 91 L C 1.053 177.796 176.870 -0.212 0.000 1.057 91 L CA 0.843 55.551 54.840 -0.219 0.000 0.854 91 L CB 0.287 42.215 42.059 -0.218 0.000 1.078 91 L HN 0.849 nan 8.230 nan 0.000 0.480 92 G N -1.812 106.774 108.800 -0.356 0.000 2.341 92 G HA2 0.375 4.336 3.960 0.001 0.000 0.299 92 G HA3 0.375 4.336 3.960 0.001 0.000 0.299 92 G C -2.239 172.364 174.900 -0.495 0.000 1.274 92 G CA -0.511 44.426 45.100 -0.272 0.000 0.853 92 G HN -0.202 nan 8.290 nan 0.000 0.493 93 Y N 0.351 120.745 120.300 0.156 0.000 2.581 93 Y HA 0.532 5.083 4.550 0.001 0.000 0.345 93 Y C 0.621 176.724 175.900 0.338 0.000 1.036 93 Y CA -0.945 57.308 58.100 0.256 0.000 1.042 93 Y CB 2.038 40.577 38.460 0.132 0.000 1.289 93 Y HN 0.811 nan 8.280 nan 0.000 0.471 94 N N 0.569 119.531 118.700 0.437 0.000 2.381 94 N HA -0.020 4.721 4.740 0.001 0.000 0.289 94 N C 1.063 176.657 175.510 0.139 0.000 1.288 94 N CA 0.265 53.422 53.050 0.179 0.000 0.960 94 N CB -0.331 38.068 38.487 -0.147 0.000 1.116 94 N HN 0.935 nan 8.380 nan 0.000 0.557 95 H N 0.044 119.149 119.070 0.059 0.000 2.256 95 H HA -0.123 4.434 4.556 0.001 0.000 0.299 95 H C 1.054 176.415 175.328 0.055 0.000 1.071 95 H CA 2.189 58.269 56.048 0.053 0.000 1.280 95 H CB -0.801 28.973 29.762 0.020 0.000 1.370 95 H HN 0.703 nan 8.280 nan 0.000 0.490 96 N N 0.762 119.128 118.700 -0.557 0.000 2.459 96 N HA 0.008 4.748 4.740 0.001 0.000 0.181 96 N C 1.549 176.986 175.510 -0.120 0.000 1.046 96 N CA 1.409 54.301 53.050 -0.263 0.000 0.904 96 N CB -0.356 37.935 38.487 -0.327 0.000 0.964 96 N HN 0.738 nan 8.380 nan 0.000 0.444 97 G N -0.464 108.298 108.800 -0.063 0.000 2.141 97 G HA2 -0.307 3.654 3.960 0.001 0.000 0.242 97 G HA3 -0.307 3.654 3.960 0.001 0.000 0.242 97 G C 0.565 175.493 174.900 0.046 0.000 0.982 97 G CA 0.345 45.461 45.100 0.028 0.000 0.662 97 G HN 0.480 nan 8.290 nan 0.000 0.527 98 E N -1.556 118.641 120.200 -0.005 0.000 2.358 98 E HA 0.127 4.478 4.350 0.001 0.000 0.195 98 E C 0.457 176.909 176.600 -0.246 0.000 1.010 98 E CA 0.369 56.699 56.400 -0.117 0.000 0.856 98 E CB 0.184 29.782 29.700 -0.169 0.000 0.795 98 E HN 0.666 nan 8.360 nan 0.000 0.504 99 W N -0.389 120.917 121.300 0.011 0.000 2.761 99 W HA 0.419 5.079 4.660 0.000 0.000 0.340 99 W C -0.756 175.925 176.519 0.270 0.000 1.072 99 W CA -0.852 56.527 57.345 0.057 0.000 1.215 99 W CB 1.381 30.776 29.460 -0.108 0.000 1.420 99 W HN -0.202 nan 8.180 nan 0.000 0.519 100 C N 2.960 122.554 119.300 0.491 0.000 2.441 100 C HA 0.495 4.956 4.460 0.001 0.000 0.318 100 C C -0.298 174.698 174.990 0.009 0.000 1.222 100 C CA -0.528 58.541 59.018 0.084 0.000 1.474 100 C CB 0.557 28.190 27.740 -0.178 0.000 2.125 100 C HN 0.765 nan 8.230 nan 0.000 0.479 101 E N 3.360 123.286 120.200 -0.456 0.000 2.194 101 E HA 0.614 4.965 4.350 0.001 0.000 0.284 101 E C -0.306 175.996 176.600 -0.497 0.000 1.035 101 E CA -0.044 55.874 56.400 -0.804 0.000 0.836 101 E CB 0.990 29.930 29.700 -1.266 0.000 1.070 101 E HN 0.901 nan 8.360 nan 0.000 0.401 102 A N 4.324 126.927 122.820 -0.362 0.000 2.479 102 A HA 0.508 4.829 4.320 0.001 0.000 0.296 102 A C -1.135 176.339 177.584 -0.184 0.000 1.121 102 A CA -0.740 51.142 52.037 -0.258 0.000 0.743 102 A CB 1.727 20.607 19.000 -0.201 0.000 1.323 102 A HN 0.674 nan 8.150 nan 0.000 0.415 103 Q N 0.166 119.884 119.800 -0.137 0.000 2.353 103 Q HA 0.645 4.985 4.340 0.001 0.000 0.268 103 Q C -0.496 175.476 176.000 -0.047 0.000 1.045 103 Q CA -0.657 55.094 55.803 -0.088 0.000 0.811 103 Q CB 2.436 31.123 28.738 -0.084 0.000 1.305 103 Q HN 0.924 nan 8.270 nan 0.000 0.447 104 T N -2.958 111.581 114.554 -0.025 0.000 2.804 104 T HA 0.293 4.643 4.350 0.001 0.000 0.290 104 T C 0.677 175.375 174.700 -0.002 0.000 1.099 104 T CA -0.933 61.165 62.100 -0.003 0.000 1.011 104 T CB 1.069 69.947 68.868 0.017 0.000 1.291 104 T HN 0.692 nan 8.240 nan 0.000 0.523 105 K N 0.415 120.819 120.400 0.006 0.000 2.360 105 K HA -0.106 4.215 4.320 0.001 0.000 0.201 105 K C 0.915 177.518 176.600 0.005 0.000 1.046 105 K CA 1.764 58.055 56.287 0.005 0.000 0.945 105 K CB -0.594 31.911 32.500 0.009 0.000 0.750 105 K HN 0.604 nan 8.250 nan 0.000 0.464 106 N N 0.039 118.744 118.700 0.009 0.000 2.392 106 N HA 0.129 4.870 4.740 0.001 0.000 0.177 106 N C 0.387 175.898 175.510 0.003 0.000 1.066 106 N CA 0.298 53.354 53.050 0.009 0.000 0.895 106 N CB 1.119 39.617 38.487 0.018 0.000 0.988 106 N HN 0.417 nan 8.380 nan 0.000 0.457 107 G N -0.153 108.644 108.800 -0.004 0.000 2.351 107 G HA2 0.065 4.026 3.960 0.001 0.000 0.279 107 G HA3 0.065 4.026 3.960 0.001 0.000 0.279 107 G C -2.148 172.733 174.900 -0.032 0.000 1.297 107 G CA -0.799 44.293 45.100 -0.014 0.000 0.886 107 G HN 0.046 nan 8.290 nan 0.000 0.493 108 Q N -0.523 119.248 119.800 -0.048 0.000 2.359 108 Q HA 0.639 4.979 4.340 0.001 0.000 0.274 108 Q C -0.268 175.670 176.000 -0.103 0.000 1.074 108 Q CA -0.091 55.657 55.803 -0.092 0.000 0.810 108 Q CB 2.073 30.742 28.738 -0.114 0.000 1.342 108 Q HN 2.148 nan 8.270 nan 0.000 0.427 109 G N 1.525 110.227 108.800 -0.162 0.000 2.315 109 G HA2 0.182 4.143 3.960 0.001 0.000 0.294 109 G HA3 0.182 4.143 3.960 0.001 0.000 0.294 109 G C -2.202 172.600 174.900 -0.164 0.000 1.300 109 G CA -1.043 43.959 45.100 -0.163 0.000 0.843 109 G HN 0.548 nan 8.290 nan 0.000 0.527 110 W N 0.428 121.751 121.300 0.038 0.000 2.272 110 W HA 0.521 5.183 4.660 0.004 0.000 0.318 110 W C 0.645 177.301 176.519 0.229 0.000 1.255 110 W CA -0.006 57.393 57.345 0.089 0.000 1.200 110 W CB 1.567 31.000 29.460 -0.045 0.000 1.170 110 W HN 0.567 nan 8.180 nan 0.000 0.549 111 V N 1.185 121.371 119.914 0.454 0.000 3.049 111 V HA 0.631 4.752 4.120 0.001 0.000 0.309 111 V C -2.829 173.135 176.094 -0.217 0.000 1.148 111 V CA -3.612 58.714 62.300 0.042 0.000 0.990 111 V CB 1.798 33.599 31.823 -0.037 0.000 1.039 111 V HN 0.257 nan 8.190 nan 0.000 0.430 112 P HA 0.272 nan 4.420 nan 0.000 0.267 112 P C 0.839 177.899 177.300 -0.400 0.000 1.205 112 P CA 0.340 62.831 63.100 -1.015 0.000 0.765 112 P CB 1.138 32.029 31.700 -1.348 0.000 0.828 113 S N 3.163 118.711 115.700 -0.253 0.000 2.383 113 S HA -0.204 4.267 4.470 0.001 0.000 0.229 113 S C 1.848 176.481 174.600 0.057 0.000 1.030 113 S CA 1.707 59.907 58.200 0.000 0.000 1.002 113 S CB -0.651 62.597 63.200 0.080 0.000 0.829 113 S HN 0.607 nan 8.310 nan 0.000 0.467 114 A N -0.718 122.118 122.820 0.028 0.000 2.209 114 A HA 0.044 4.365 4.320 0.001 0.000 0.212 114 A C 1.181 178.942 177.584 0.295 0.000 1.158 114 A CA 0.770 52.895 52.037 0.147 0.000 0.742 114 A CB -0.412 18.665 19.000 0.129 0.000 0.790 114 A HN 0.555 nan 8.150 nan 0.000 0.472 115 Y N -0.290 120.012 120.300 0.004 0.000 2.458 115 Y HA 0.366 4.916 4.550 -0.000 0.000 0.256 115 Y C 0.595 176.483 175.900 -0.019 0.000 1.159 115 Y CA -1.152 56.974 58.100 0.044 0.000 1.261 115 Y CB -0.099 38.390 38.460 0.049 0.000 1.119 115 Y HN 0.432 nan 8.280 nan 0.000 0.524 116 I N -3.586 117.081 120.570 0.163 0.000 3.074 116 I HA 0.824 4.994 4.170 0.001 0.000 0.310 116 I C -0.695 175.551 176.117 0.215 0.000 1.153 116 I CA -0.846 60.564 61.300 0.184 0.000 0.993 116 I CB 2.761 40.907 38.000 0.243 0.000 1.237 116 I HN -0.256 nan 8.210 nan 0.000 0.443 117 T N 2.815 117.476 114.554 0.178 0.000 2.932 117 T HA 0.531 4.881 4.350 0.001 0.000 0.318 117 T C -2.946 171.510 174.700 -0.407 0.000 1.265 117 T CA -1.136 60.925 62.100 -0.066 0.000 1.036 117 T CB 2.106 70.926 68.868 -0.079 0.000 1.209 117 T HN 0.539 nan 8.240 nan 0.000 0.484 118 P HA 0.291 nan 4.420 nan 0.000 0.266 118 P C -0.834 176.274 177.300 -0.320 0.000 1.193 118 P CA -0.159 62.492 63.100 -0.748 0.000 0.770 118 P CB 0.475 31.804 31.700 -0.619 0.000 0.836 119 V N 0.000 119.783 119.914 -0.218 0.000 2.409 119 V HA 0.000 4.121 4.120 0.001 0.000 0.244 119 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 119 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 119 V HN 0.000 nan 8.190 nan 0.000 0.556