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_A DATA FIRST_RESID 64 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE QYITPVNS 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 0.000 175.658 175.510 0.247 0.000 1.280 64 N CA 0.000 53.142 53.050 0.153 0.000 0.885 64 N CB 0.000 38.617 38.487 0.216 0.000 1.341 65 L N 2.568 123.858 121.223 0.112 0.000 2.295 65 L HA 0.664 5.008 4.340 0.006 0.000 0.285 65 L C -0.925 175.974 176.870 0.048 0.000 1.035 65 L CA -0.418 54.501 54.840 0.132 0.000 0.806 65 L CB 0.511 42.597 42.059 0.045 0.000 1.214 65 L HN 0.251 nan 8.230 nan 0.000 0.426 66 F N 3.415 123.372 119.950 0.012 0.000 2.594 66 F HA 0.674 5.201 4.527 -0.001 0.000 0.335 66 F C -0.152 175.653 175.800 0.008 0.000 1.058 66 F CA -0.617 57.392 58.000 0.016 0.000 0.981 66 F CB 2.018 41.035 39.000 0.028 0.000 1.289 66 F HN 0.100 nan 8.300 nan 0.000 0.490 67 V N 1.112 121.126 119.914 0.167 0.000 2.789 67 V HA 0.830 4.954 4.120 0.006 0.000 0.311 67 V C -0.973 175.175 176.094 0.089 0.000 1.073 67 V CA -0.883 61.471 62.300 0.090 0.000 0.921 67 V CB 1.649 33.483 31.823 0.018 0.000 1.009 67 V HN 0.959 nan 8.190 nan 0.000 0.426 68 A N 5.894 128.758 122.820 0.073 0.000 2.454 68 A HA 0.481 4.805 4.320 0.006 0.000 0.260 68 A C 0.750 178.298 177.584 -0.060 0.000 1.106 68 A CA -0.095 51.977 52.037 0.058 0.000 0.780 68 A CB 0.247 19.312 19.000 0.107 0.000 1.044 68 A HN 1.017 nan 8.150 nan 0.000 0.498 69 L N 1.519 122.616 121.223 -0.210 0.000 2.179 69 L HA 0.050 4.394 4.340 0.006 0.000 0.208 69 L C -0.228 176.206 176.870 -0.727 0.000 1.096 69 L CA 0.878 55.372 54.840 -0.577 0.000 0.779 69 L CB -0.308 41.195 42.059 -0.927 0.000 0.922 69 L HN 0.768 nan 8.230 nan 0.000 0.443 70 Y N -2.069 118.203 120.300 -0.046 0.000 2.581 70 Y HA 0.353 4.909 4.550 0.010 0.000 0.345 70 Y C -0.431 175.549 175.900 0.132 0.000 1.036 70 Y CA -2.133 55.924 58.100 -0.073 0.000 1.042 70 Y CB 0.495 38.712 38.460 -0.405 0.000 1.289 70 Y HN -0.210 nan 8.280 nan 0.000 0.471 71 D N 1.388 121.976 120.400 0.313 0.000 2.399 71 D HA 0.224 4.868 4.640 0.006 0.000 0.241 71 D C -1.157 175.462 176.300 0.531 0.000 1.133 71 D CA 0.653 54.847 54.000 0.324 0.000 0.890 71 D CB 0.616 41.539 40.800 0.205 0.000 1.201 71 D HN 0.430 nan 8.370 nan 0.000 0.432 72 F N 2.014 122.131 119.950 0.278 0.000 2.607 72 F HA 0.332 4.861 4.527 0.003 0.000 0.322 72 F C -1.538 174.344 175.800 0.136 0.000 1.176 72 F CA -0.893 57.239 58.000 0.220 0.000 0.977 72 F CB 1.149 40.242 39.000 0.155 0.000 1.242 72 F HN 0.103 nan 8.300 nan 0.000 0.465 73 V N 6.758 126.321 119.914 -0.585 0.000 2.439 73 V HA 0.819 4.943 4.120 0.006 0.000 0.282 73 V C 0.229 175.847 176.094 -0.793 0.000 1.039 73 V CA -0.129 61.884 62.300 -0.478 0.000 0.913 73 V CB 1.074 32.764 31.823 -0.223 0.000 0.983 73 V HN 1.127 nan 8.190 nan 0.000 0.460 74 A N 4.868 127.424 122.820 -0.440 0.000 2.483 74 A HA 0.473 4.796 4.320 0.006 0.000 0.238 74 A C 0.847 178.317 177.584 -0.189 0.000 1.070 74 A CA 0.556 52.441 52.037 -0.255 0.000 0.770 74 A CB 0.279 19.245 19.000 -0.057 0.000 1.008 74 A HN 1.670 nan 8.150 nan 0.000 0.497 75 S N 0.425 116.080 115.700 -0.075 0.000 2.977 75 S HA 0.542 5.016 4.470 0.006 0.000 0.250 75 S C 0.678 175.277 174.600 -0.002 0.000 1.005 75 S CA 0.410 58.591 58.200 -0.031 0.000 1.081 75 S CB -0.611 62.604 63.200 0.025 0.000 1.018 75 S HN 2.681 nan 8.310 nan 0.000 0.539 76 G N 1.892 110.689 108.800 -0.006 0.000 2.725 76 G HA2 -0.022 3.942 3.960 0.006 0.000 0.220 76 G HA3 -0.022 3.942 3.960 0.006 0.000 0.220 76 G C -0.518 174.373 174.900 -0.015 0.000 1.357 76 G CA -0.226 44.870 45.100 -0.007 0.000 0.866 76 G HN 0.616 nan 8.290 nan 0.000 0.548 77 D N -0.124 120.260 120.400 -0.027 0.000 2.708 77 D HA -0.234 4.410 4.640 0.006 0.000 0.236 77 D C 0.857 177.147 176.300 -0.017 0.000 1.146 77 D CA 1.558 55.526 54.000 -0.054 0.000 0.662 77 D CB -1.488 39.237 40.800 -0.124 0.000 1.059 77 D HN 1.344 nan 8.370 nan 0.000 0.428 78 N N -1.947 116.776 118.700 0.039 0.000 2.800 78 N HA -0.218 4.526 4.740 0.006 0.000 0.250 78 N C 0.157 175.763 175.510 0.160 0.000 1.078 78 N CA 1.302 54.415 53.050 0.105 0.000 0.804 78 N CB -1.043 37.553 38.487 0.181 0.000 1.135 78 N HN 0.618 nan 8.380 nan 0.000 0.565 79 T N -1.342 113.285 114.554 0.123 0.000 2.828 79 T HA 0.524 4.878 4.350 0.006 0.000 0.290 79 T C 0.020 174.839 174.700 0.198 0.000 1.019 79 T CA -0.729 61.504 62.100 0.222 0.000 1.031 79 T CB 2.099 71.149 68.868 0.303 0.000 1.001 79 T HN 0.219 nan 8.240 nan 0.000 0.531 80 L N 0.859 122.257 121.223 0.292 0.000 2.386 80 L HA 0.637 4.981 4.340 0.006 0.000 0.271 80 L C -0.274 176.762 176.870 0.276 0.000 0.993 80 L CA -0.404 54.547 54.840 0.185 0.000 0.819 80 L CB 2.282 44.411 42.059 0.117 0.000 1.294 80 L HN 0.814 nan 8.230 nan 0.000 0.414 81 S N 5.207 120.987 115.700 0.135 0.000 2.565 81 S HA 0.718 5.192 4.470 0.006 0.000 0.276 81 S C -0.251 174.460 174.600 0.185 0.000 1.326 81 S CA -0.314 57.953 58.200 0.111 0.000 1.045 81 S CB 0.291 63.499 63.200 0.013 0.000 0.918 81 S HN 0.594 nan 8.310 nan 0.000 0.505 82 I N -0.559 120.166 120.570 0.258 0.000 2.865 82 I HA 0.642 4.816 4.170 0.006 0.000 0.302 82 I C -0.791 175.446 176.117 0.200 0.000 1.140 82 I CA -0.770 60.659 61.300 0.215 0.000 1.021 82 I CB 2.451 40.592 38.000 0.234 0.000 1.233 82 I HN 0.297 nan 8.210 nan 0.000 0.427 83 T N 2.690 117.328 114.554 0.141 0.000 2.797 83 T HA 0.293 4.647 4.350 0.006 0.000 0.279 83 T C -0.270 174.491 174.700 0.101 0.000 0.991 83 T CA -0.659 61.510 62.100 0.115 0.000 0.979 83 T CB 1.436 70.350 68.868 0.077 0.000 0.943 83 T HN 0.668 nan 8.240 nan 0.000 0.444 84 K N 1.535 121.992 120.400 0.096 0.000 2.511 84 K HA 0.134 4.458 4.320 0.006 0.000 0.277 84 K C 1.346 177.964 176.600 0.030 0.000 1.025 84 K CA 1.525 57.841 56.287 0.048 0.000 1.112 84 K CB -0.424 32.099 32.500 0.039 0.000 0.859 84 K HN 0.952 nan 8.250 nan 0.000 0.485 85 G N 2.716 111.524 108.800 0.013 0.000 2.254 85 G HA2 -0.286 3.678 3.960 0.006 0.000 0.225 85 G HA3 -0.286 3.678 3.960 0.006 0.000 0.225 85 G C -0.015 174.901 174.900 0.026 0.000 1.003 85 G CA 0.221 45.329 45.100 0.012 0.000 0.622 85 G HN 0.703 nan 8.290 nan 0.000 0.507 86 E N 1.410 121.636 120.200 0.043 0.000 2.360 86 E HA 0.436 4.790 4.350 0.006 0.000 0.269 86 E C 0.257 176.890 176.600 0.056 0.000 1.022 86 E CA -0.309 56.120 56.400 0.050 0.000 0.887 86 E CB 0.339 30.077 29.700 0.064 0.000 0.990 86 E HN 0.342 nan 8.360 nan 0.000 0.426 87 K N 3.655 124.085 120.400 0.050 0.000 2.144 87 K HA 0.430 4.754 4.320 0.006 0.000 0.270 87 K C -0.553 176.088 176.600 0.069 0.000 1.005 87 K CA -0.527 55.796 56.287 0.060 0.000 0.932 87 K CB 0.739 33.265 32.500 0.043 0.000 1.021 87 K HN 0.399 nan 8.250 nan 0.000 0.462 88 L N -1.423 119.859 121.223 0.098 0.000 2.582 88 L HA 0.568 4.912 4.340 0.006 0.000 0.257 88 L C -0.970 175.958 176.870 0.096 0.000 0.974 88 L CA -1.161 53.723 54.840 0.072 0.000 0.851 88 L CB 1.731 43.822 42.059 0.053 0.000 1.424 88 L HN 0.507 nan 8.230 nan 0.000 0.412 89 R N 1.379 121.897 120.500 0.031 0.000 2.474 89 R HA 0.848 5.192 4.340 0.006 0.000 0.295 89 R C -1.662 174.583 176.300 -0.093 0.000 0.980 89 R CA -0.653 55.465 56.100 0.029 0.000 0.934 89 R CB 2.042 32.349 30.300 0.012 0.000 1.101 89 R HN 0.661 nan 8.270 nan 0.000 0.469 90 V N 6.366 126.190 119.914 -0.150 0.000 2.398 90 V HA 0.210 4.334 4.120 0.006 0.000 0.286 90 V C 0.964 176.903 176.094 -0.259 0.000 1.026 90 V CA -0.481 61.602 62.300 -0.363 0.000 0.868 90 V CB 1.747 33.120 31.823 -0.750 0.000 0.982 90 V HN 0.828 nan 8.190 nan 0.000 0.443 91 L N 3.681 124.726 121.223 -0.297 0.000 2.463 91 L HA 0.500 4.844 4.340 0.006 0.000 0.219 91 L C 0.967 177.723 176.870 -0.191 0.000 1.088 91 L CA 0.812 55.528 54.840 -0.207 0.000 0.849 91 L CB 0.243 42.175 42.059 -0.212 0.000 1.012 91 L HN 0.830 nan 8.230 nan 0.000 0.468 92 G N -1.458 107.144 108.800 -0.330 0.000 2.328 92 G HA2 0.358 4.321 3.960 0.006 0.000 0.295 92 G HA3 0.358 4.321 3.960 0.006 0.000 0.295 92 G C -2.176 172.473 174.900 -0.419 0.000 1.413 92 G CA -0.628 44.338 45.100 -0.224 0.000 0.817 92 G HN -0.186 nan 8.290 nan 0.000 0.546 93 Y N 0.653 121.048 120.300 0.159 0.000 2.509 93 Y HA 0.538 5.093 4.550 0.007 0.000 0.341 93 Y C 0.811 176.873 175.900 0.270 0.000 1.038 93 Y CA -1.070 57.161 58.100 0.218 0.000 1.089 93 Y CB 1.678 40.205 38.460 0.112 0.000 1.241 93 Y HN 0.742 nan 8.280 nan 0.000 0.468 94 N N 1.445 120.379 118.700 0.389 0.000 2.347 94 N HA -0.072 4.671 4.740 0.006 0.000 0.253 94 N C 1.154 176.799 175.510 0.226 0.000 1.274 94 N CA 0.134 53.322 53.050 0.230 0.000 0.941 94 N CB 0.054 38.576 38.487 0.059 0.000 1.200 94 N HN 0.921 nan 8.380 nan 0.000 0.514 95 H N 0.428 119.533 119.070 0.058 0.000 2.325 95 H HA -0.216 4.344 4.556 0.006 0.000 0.293 95 H C 0.564 175.920 175.328 0.047 0.000 1.106 95 H CA 2.422 58.498 56.048 0.048 0.000 1.247 95 H CB -0.851 28.923 29.762 0.020 0.000 1.359 95 H HN 0.760 nan 8.280 nan 0.000 0.488 96 N N 0.009 118.379 118.700 -0.550 0.000 2.336 96 N HA 0.091 4.835 4.740 0.006 0.000 0.189 96 N C 1.555 176.970 175.510 -0.158 0.000 1.113 96 N CA 0.820 53.636 53.050 -0.390 0.000 0.858 96 N CB -0.085 38.085 38.487 -0.528 0.000 0.970 96 N HN 0.631 nan 8.380 nan 0.000 0.471 97 G N 0.201 108.976 108.800 -0.042 0.000 2.189 97 G HA2 -0.394 3.570 3.960 0.006 0.000 0.267 97 G HA3 -0.394 3.570 3.960 0.006 0.000 0.267 97 G C 0.773 175.689 174.900 0.026 0.000 0.975 97 G CA 0.697 45.815 45.100 0.030 0.000 0.644 97 G HN 0.509 nan 8.290 nan 0.000 0.537 98 E N -1.559 118.606 120.200 -0.059 0.000 2.274 98 E HA 0.092 4.446 4.350 0.006 0.000 0.194 98 E C 0.618 177.015 176.600 -0.338 0.000 0.996 98 E CA 0.536 56.796 56.400 -0.234 0.000 0.840 98 E CB 0.134 29.627 29.700 -0.346 0.000 0.772 98 E HN 0.704 nan 8.360 nan 0.000 0.491 99 W N 0.064 121.379 121.300 0.025 0.000 2.761 99 W HA 0.390 5.052 4.660 0.003 0.000 0.340 99 W C -0.555 176.118 176.519 0.257 0.000 1.072 99 W CA -1.011 56.379 57.345 0.076 0.000 1.215 99 W CB 1.378 30.811 29.460 -0.044 0.000 1.420 99 W HN -0.083 nan 8.180 nan 0.000 0.519 100 C N 0.724 120.330 119.300 0.510 0.000 2.797 100 C HA 0.713 5.177 4.460 0.006 0.000 0.306 100 C C -0.464 174.541 174.990 0.024 0.000 1.207 100 C CA -0.971 58.168 59.018 0.202 0.000 1.507 100 C CB 1.333 28.872 27.740 -0.336 0.000 2.028 100 C HN 0.714 nan 8.230 nan 0.000 0.475 101 E N 1.798 121.758 120.200 -0.401 0.000 2.105 101 E HA 0.609 4.963 4.350 0.006 0.000 0.285 101 E C -0.032 176.275 176.600 -0.488 0.000 1.055 101 E CA 0.125 56.029 56.400 -0.826 0.000 0.843 101 E CB 0.751 29.813 29.700 -1.064 0.000 1.067 101 E HN 1.106 nan 8.360 nan 0.000 0.398 102 A N 4.427 127.028 122.820 -0.365 0.000 2.340 102 A HA 0.620 4.944 4.320 0.006 0.000 0.331 102 A C -0.856 176.617 177.584 -0.185 0.000 1.140 102 A CA -0.769 51.128 52.037 -0.234 0.000 0.801 102 A CB 1.328 20.248 19.000 -0.133 0.000 1.234 102 A HN 0.575 nan 8.150 nan 0.000 0.469 103 Q N 0.841 120.563 119.800 -0.130 0.000 2.327 103 Q HA 0.556 4.900 4.340 0.006 0.000 0.270 103 Q C -0.237 175.736 176.000 -0.044 0.000 1.022 103 Q CA -0.174 55.575 55.803 -0.090 0.000 0.773 103 Q CB 1.421 30.106 28.738 -0.088 0.000 1.251 103 Q HN 0.925 nan 8.270 nan 0.000 0.457 104 T N -0.026 114.511 114.554 -0.028 0.000 2.937 104 T HA 0.440 4.793 4.350 0.006 0.000 0.283 104 T C 0.797 175.493 174.700 -0.006 0.000 1.012 104 T CA -0.729 61.369 62.100 -0.004 0.000 0.997 104 T CB 0.936 69.812 68.868 0.013 0.000 1.136 104 T HN 0.621 nan 8.240 nan 0.000 0.551 105 K N 1.109 121.510 120.400 0.002 0.000 2.242 105 K HA -0.190 4.134 4.320 0.006 0.000 0.206 105 K C 0.827 177.425 176.600 -0.004 0.000 1.045 105 K CA 2.150 58.437 56.287 0.000 0.000 0.930 105 K CB -0.363 32.140 32.500 0.005 0.000 0.726 105 K HN 0.839 nan 8.250 nan 0.000 0.462 106 N N -1.636 117.062 118.700 -0.003 0.000 2.193 106 N HA 0.111 4.855 4.740 0.006 0.000 0.236 106 N C -0.220 175.286 175.510 -0.006 0.000 1.347 106 N CA 0.124 53.172 53.050 -0.003 0.000 0.812 106 N CB 1.144 39.632 38.487 0.002 0.000 1.297 106 N HN 0.081 nan 8.380 nan 0.000 0.499 107 G N -0.201 108.592 108.800 -0.012 0.000 2.451 107 G HA2 0.508 4.472 3.960 0.006 0.000 0.292 107 G HA3 0.508 4.472 3.960 0.006 0.000 0.292 107 G C -2.472 172.405 174.900 -0.039 0.000 1.427 107 G CA -0.762 44.326 45.100 -0.020 0.000 0.792 107 G HN 0.347 nan 8.290 nan 0.000 0.498 108 Q N -0.471 119.294 119.800 -0.058 0.000 2.462 108 Q HA 0.823 5.167 4.340 0.006 0.000 0.285 108 Q C -0.192 175.732 176.000 -0.126 0.000 1.035 108 Q CA -0.566 55.172 55.803 -0.108 0.000 0.799 108 Q CB 2.057 30.714 28.738 -0.135 0.000 1.452 108 Q HN 2.346 nan 8.270 nan 0.000 0.404 109 G N -0.198 108.474 108.800 -0.212 0.000 2.341 109 G HA2 0.270 4.234 3.960 0.006 0.000 0.293 109 G HA3 0.270 4.234 3.960 0.006 0.000 0.293 109 G C -2.175 172.557 174.900 -0.279 0.000 1.298 109 G CA -1.062 43.882 45.100 -0.261 0.000 0.868 109 G HN 0.463 nan 8.290 nan 0.000 0.540 110 W N 0.424 121.714 121.300 -0.016 0.000 2.272 110 W HA 0.534 5.202 4.660 0.012 0.000 0.318 110 W C 0.769 177.386 176.519 0.164 0.000 1.255 110 W CA 0.041 57.393 57.345 0.012 0.000 1.200 110 W CB 1.588 30.926 29.460 -0.203 0.000 1.170 110 W HN 0.599 nan 8.180 nan 0.000 0.549 111 V N 1.216 121.367 119.914 0.396 0.000 3.102 111 V HA 0.669 4.793 4.120 0.006 0.000 0.312 111 V C -2.792 173.284 176.094 -0.030 0.000 1.135 111 V CA -3.676 58.678 62.300 0.090 0.000 1.022 111 V CB 1.845 33.673 31.823 0.009 0.000 1.056 111 V HN 0.247 nan 8.190 nan 0.000 0.436 112 P HA 0.275 nan 4.420 nan 0.000 0.270 112 P C 0.824 177.976 177.300 -0.247 0.000 1.242 112 P CA 0.374 63.020 63.100 -0.756 0.000 0.768 112 P CB 1.035 32.026 31.700 -1.181 0.000 0.820 113 S N 2.694 118.320 115.700 -0.123 0.000 2.392 113 S HA -0.228 4.246 4.470 0.006 0.000 0.232 113 S C 1.656 176.319 174.600 0.105 0.000 1.041 113 S CA 1.327 59.567 58.200 0.067 0.000 1.026 113 S CB -0.467 62.815 63.200 0.136 0.000 0.845 113 S HN 0.554 nan 8.310 nan 0.000 0.465 114 Q N -0.516 119.334 119.800 0.083 0.000 2.436 114 Q HA 0.022 4.365 4.340 0.006 0.000 0.209 114 Q C 0.577 176.809 176.000 0.387 0.000 0.965 114 Q CA 0.739 56.659 55.803 0.196 0.000 0.910 114 Q CB -0.149 28.686 28.738 0.163 0.000 0.980 114 Q HN 0.651 nan 8.270 nan 0.000 0.491 115 Y N -0.079 120.270 120.300 0.081 0.000 2.461 115 Y HA 0.218 4.771 4.550 0.004 0.000 0.277 115 Y C 1.090 177.030 175.900 0.065 0.000 1.182 115 Y CA -0.573 57.635 58.100 0.180 0.000 1.276 115 Y CB 0.130 38.676 38.460 0.143 0.000 1.087 115 Y HN 0.035 nan 8.280 nan 0.000 0.519 116 I N -3.799 116.895 120.570 0.207 0.000 2.969 116 I HA 0.807 4.981 4.170 0.006 0.000 0.307 116 I C -0.677 175.597 176.117 0.262 0.000 1.149 116 I CA -0.803 60.621 61.300 0.208 0.000 1.008 116 I CB 2.791 40.930 38.000 0.230 0.000 1.232 116 I HN -0.296 nan 8.210 nan 0.000 0.435 117 T N 3.047 117.764 114.554 0.271 0.000 2.889 117 T HA 0.572 4.926 4.350 0.006 0.000 0.315 117 T C -2.934 171.688 174.700 -0.130 0.000 1.291 117 T CA -1.296 60.879 62.100 0.126 0.000 1.028 117 T CB 2.224 71.096 68.868 0.006 0.000 1.235 117 T HN 0.525 nan 8.240 nan 0.000 0.491 118 P HA 0.209 nan 4.420 nan 0.000 0.269 118 P C -0.482 176.608 177.300 -0.351 0.000 1.209 118 P CA -0.365 62.252 63.100 -0.804 0.000 0.776 118 P CB 0.382 31.706 31.700 -0.627 0.000 0.876 119 V N 4.160 123.903 119.914 -0.285 0.000 2.763 119 V HA -0.042 4.081 4.120 0.006 0.000 0.306 119 V C 1.237 177.256 176.094 -0.124 0.000 1.059 119 V CA 0.433 62.647 62.300 -0.143 0.000 1.138 119 V CB -0.676 31.093 31.823 -0.091 0.000 0.940 119 V HN 0.773 nan 8.190 nan 0.000 0.489 120 N N 1.851 120.500 118.700 -0.085 0.000 2.738 120 N HA -0.156 4.588 4.740 0.006 0.000 0.249 120 N C 0.132 175.598 175.510 -0.074 0.000 1.047 120 N CA 1.028 54.038 53.050 -0.067 0.000 0.707 120 N CB -0.389 38.066 38.487 -0.054 0.000 0.937 120 N HN 0.990 nan 8.380 nan 0.000 0.545 121 S N 0.000 115.651 115.700 -0.082 0.000 2.498 121 S HA 0.000 4.474 4.470 0.006 0.000 0.327 121 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 121 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517