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 1igc_1_A DATA FIRST_RESID 4 DATA SEQUENCE AVTTYKLVIN GKTLKGETTT KAVDAETAEK AFKQYANDNG VDGVWTYDDA DATA SEQUENCE TKTFTVTE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 5 V N 0.281 120.195 119.914 0.001 0.000 2.426 5 V HA 0.467 4.587 4.120 -0.000 0.000 0.242 5 V C 0.743 176.837 176.094 0.000 0.000 1.036 5 V CA 2.483 64.789 62.300 0.009 0.000 1.044 5 V CB 0.595 32.433 31.823 0.024 0.000 0.688 5 V HN 1.629 nan 8.190 nan 0.000 0.462 6 T N -0.272 114.265 114.554 -0.028 0.000 3.738 6 T HA 0.083 4.433 4.350 -0.000 0.000 0.427 6 T C -0.753 173.817 174.700 -0.216 0.000 1.072 6 T CA 0.047 62.066 62.100 -0.134 0.000 1.040 6 T CB -0.232 68.542 68.868 -0.157 0.000 1.331 6 T HN 0.406 nan 8.240 nan 0.000 0.428 7 T N 6.005 120.404 114.554 -0.259 0.000 2.762 7 T HA 0.541 4.891 4.350 -0.000 0.000 0.303 7 T C -0.429 174.128 174.700 -0.237 0.000 0.977 7 T CA -0.198 61.809 62.100 -0.154 0.000 0.961 7 T CB -0.135 68.706 68.868 -0.045 0.000 0.944 7 T HN 0.441 nan 8.240 nan 0.000 0.481 8 Y N 1.816 122.241 120.300 0.207 0.000 2.432 8 Y HA 0.608 5.158 4.550 0.000 0.000 0.322 8 Y C 0.652 176.827 175.900 0.459 0.000 1.246 8 Y CA -0.946 57.375 58.100 0.368 0.000 1.268 8 Y CB 1.181 39.986 38.460 0.574 0.000 1.276 8 Y HN 0.378 nan 8.280 nan 0.000 0.499 9 K N 1.520 122.282 120.400 0.604 0.000 2.464 9 K HA 0.600 4.920 4.320 -0.000 0.000 0.253 9 K C -2.340 174.311 176.600 0.085 0.000 0.933 9 K CA -0.923 55.554 56.287 0.318 0.000 0.801 9 K CB 1.864 34.444 32.500 0.134 0.000 1.271 9 K HN 0.609 nan 8.250 nan 0.000 0.430 10 L N 4.941 125.959 121.223 -0.341 0.000 2.325 10 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 10 L C -1.160 175.559 176.870 -0.252 0.000 1.004 10 L CA -0.612 53.919 54.840 -0.516 0.000 0.823 10 L CB 1.554 42.972 42.059 -1.069 0.000 1.236 10 L HN 0.440 nan 8.230 nan 0.000 0.415 11 V N 6.463 126.274 119.914 -0.171 0.000 2.472 11 V HA 0.671 4.791 4.120 -0.000 0.000 0.290 11 V C -0.621 175.376 176.094 -0.160 0.000 1.037 11 V CA -0.466 61.759 62.300 -0.125 0.000 0.908 11 V CB 1.517 33.287 31.823 -0.088 0.000 0.985 11 V HN 0.841 nan 8.190 nan 0.000 0.454 12 I N 6.099 126.598 120.570 -0.118 0.000 2.512 12 I HA 0.593 4.763 4.170 -0.000 0.000 0.287 12 I C -1.589 174.473 176.117 -0.093 0.000 1.069 12 I CA -0.580 60.639 61.300 -0.135 0.000 1.056 12 I CB 2.011 39.952 38.000 -0.100 0.000 1.229 12 I HN 0.924 nan 8.210 nan 0.000 0.429 13 N N 6.243 124.877 118.700 -0.109 0.000 2.623 13 N HA 0.424 5.164 4.740 -0.000 0.000 0.256 13 N C -0.623 174.840 175.510 -0.079 0.000 1.045 13 N CA -0.375 52.630 53.050 -0.076 0.000 0.863 13 N CB 1.760 40.210 38.487 -0.062 0.000 1.182 13 N HN 0.806 nan 8.380 nan 0.000 0.523 14 G N 1.309 110.073 108.800 -0.061 0.000 2.568 14 G HA2 0.177 4.137 3.960 -0.000 0.000 0.293 14 G HA3 0.177 4.137 3.960 -0.000 0.000 0.293 14 G C 0.627 175.507 174.900 -0.034 0.000 1.347 14 G CA -0.416 44.655 45.100 -0.049 0.000 1.039 14 G HN 0.373 nan 8.290 nan 0.000 0.523 15 K N -1.088 119.297 120.400 -0.025 0.000 2.116 15 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 15 K C 2.502 179.093 176.600 -0.015 0.000 1.052 15 K CA 1.956 58.232 56.287 -0.018 0.000 0.952 15 K CB -0.204 32.288 32.500 -0.013 0.000 0.729 15 K HN 0.621 nan 8.250 nan 0.000 0.446 16 T N -2.241 112.304 114.554 -0.015 0.000 3.056 16 T HA 0.158 4.508 4.350 -0.000 0.000 0.243 16 T C 0.762 175.455 174.700 -0.012 0.000 0.995 16 T CA -0.359 61.734 62.100 -0.012 0.000 1.091 16 T CB 0.047 68.909 68.868 -0.011 0.000 0.990 16 T HN -0.037 nan 8.240 nan 0.000 0.464 17 L N 2.686 123.901 121.223 -0.014 0.000 2.262 17 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 17 L C -0.941 175.921 176.870 -0.013 0.000 1.035 17 L CA -0.407 54.428 54.840 -0.008 0.000 0.820 17 L CB 0.694 42.749 42.059 -0.007 0.000 1.204 17 L HN 0.024 nan 8.230 nan 0.000 0.424 18 K N 4.347 124.741 120.400 -0.009 0.000 2.292 18 K HA 0.917 5.237 4.320 -0.000 0.000 0.257 18 K C -0.159 176.437 176.600 -0.006 0.000 0.940 18 K CA -0.525 55.752 56.287 -0.017 0.000 0.811 18 K CB 2.062 34.551 32.500 -0.018 0.000 1.120 18 K HN 0.774 nan 8.250 nan 0.000 0.428 19 G N 1.745 110.538 108.800 -0.012 0.000 2.344 19 G HA2 0.209 4.169 3.960 -0.000 0.000 0.282 19 G HA3 0.209 4.169 3.960 -0.000 0.000 0.282 19 G C -1.865 173.025 174.900 -0.017 0.000 1.281 19 G CA -0.773 44.325 45.100 -0.003 0.000 0.877 19 G HN 0.460 nan 8.290 nan 0.000 0.494 20 E N -1.186 119.007 120.200 -0.011 0.000 2.366 20 E HA 0.679 5.029 4.350 -0.000 0.000 0.278 20 E C -0.853 175.721 176.600 -0.042 0.000 0.923 20 E CA -0.776 55.601 56.400 -0.039 0.000 0.761 20 E CB 2.569 32.249 29.700 -0.034 0.000 1.231 20 E HN 0.507 nan 8.360 nan 0.000 0.443 21 T N 0.113 114.609 114.554 -0.097 0.000 2.716 21 T HA 0.799 5.149 4.350 -0.000 0.000 0.286 21 T C -1.269 173.419 174.700 -0.021 0.000 1.052 21 T CA -0.141 61.886 62.100 -0.122 0.000 1.024 21 T CB 1.712 70.352 68.868 -0.380 0.000 1.349 21 T HN 0.703 nan 8.240 nan 0.000 0.525 22 T N -1.585 113.012 114.554 0.072 0.000 2.792 22 T HA 0.749 5.099 4.350 -0.000 0.000 0.303 22 T C -1.055 173.805 174.700 0.268 0.000 1.310 22 T CA -0.648 61.595 62.100 0.238 0.000 1.007 22 T CB 1.685 70.638 68.868 0.141 0.000 1.335 22 T HN 0.687 nan 8.240 nan 0.000 0.504 23 T N 0.339 115.065 114.554 0.286 0.000 2.957 23 T HA 0.471 4.821 4.350 -0.000 0.000 0.336 23 T C -1.918 172.876 174.700 0.156 0.000 1.462 23 T CA -0.819 61.350 62.100 0.116 0.000 1.073 23 T CB 1.416 70.203 68.868 -0.135 0.000 1.319 23 T HN 0.788 nan 8.240 nan 0.000 0.485 24 K N 2.112 122.566 120.400 0.091 0.000 2.213 24 K HA 0.833 5.153 4.320 -0.000 0.000 0.270 24 K C -0.516 176.153 176.600 0.114 0.000 1.002 24 K CA -0.763 55.578 56.287 0.090 0.000 0.868 24 K CB 1.848 34.373 32.500 0.042 0.000 1.093 24 K HN 0.628 nan 8.250 nan 0.000 0.454 25 A N 1.672 124.624 122.820 0.221 0.000 2.567 25 A HA 0.513 4.833 4.320 -0.000 0.000 0.289 25 A C 0.324 178.042 177.584 0.224 0.000 1.177 25 A CA -0.625 51.533 52.037 0.201 0.000 0.694 25 A CB 0.749 19.854 19.000 0.176 0.000 1.292 25 A HN 0.469 nan 8.150 nan 0.000 0.425 26 V N -1.392 118.602 119.914 0.133 0.000 2.339 26 V HA 0.193 4.313 4.120 -0.000 0.000 0.234 26 V C 0.360 176.546 176.094 0.154 0.000 1.053 26 V CA 1.471 63.835 62.300 0.106 0.000 1.042 26 V CB -0.678 31.171 31.823 0.043 0.000 0.678 26 V HN 0.680 nan 8.190 nan 0.000 0.475 27 D N -0.152 120.292 120.400 0.074 0.000 2.283 27 D HA 0.573 5.213 4.640 -0.000 0.000 0.248 27 D C 0.937 177.188 176.300 -0.081 0.000 1.072 27 D CA 0.593 54.614 54.000 0.034 0.000 0.929 27 D CB 1.925 42.707 40.800 -0.029 0.000 1.182 27 D HN 0.480 nan 8.370 nan 0.000 0.433 28 A N 1.973 124.753 122.820 -0.065 0.000 2.066 28 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 28 A C 1.742 179.216 177.584 -0.183 0.000 1.157 28 A CA 1.093 52.974 52.037 -0.259 0.000 0.670 28 A CB -0.270 18.704 19.000 -0.043 0.000 0.804 28 A HN 0.712 nan 8.150 nan 0.000 0.453 29 E N -0.299 119.805 120.200 -0.160 0.000 2.274 29 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 29 E C 1.551 178.010 176.600 -0.234 0.000 0.996 29 E CA 1.383 57.683 56.400 -0.166 0.000 0.840 29 E CB -0.020 29.613 29.700 -0.111 0.000 0.772 29 E HN 0.592 nan 8.360 nan 0.000 0.491 30 T N 0.431 114.836 114.554 -0.248 0.000 2.735 30 T HA 0.029 4.379 4.350 -0.000 0.000 0.256 30 T C 2.025 176.480 174.700 -0.408 0.000 1.042 30 T CA 0.982 62.928 62.100 -0.255 0.000 1.147 30 T CB -0.434 68.331 68.868 -0.171 0.000 0.865 30 T HN 0.284 nan 8.240 nan 0.000 0.421 31 A N 2.596 125.084 122.820 -0.553 0.000 1.915 31 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 31 A C 2.183 179.166 177.584 -1.002 0.000 1.198 31 A CA 2.357 53.898 52.037 -0.827 0.000 0.647 31 A CB -0.795 17.660 19.000 -0.908 0.000 0.825 31 A HN 0.816 nan 8.150 nan 0.000 0.456 32 E N -0.725 118.874 120.200 -1.002 0.000 2.435 32 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 32 E C 1.647 177.903 176.600 -0.573 0.000 1.029 32 E CA 0.937 56.786 56.400 -0.918 0.000 0.865 32 E CB -0.110 28.924 29.700 -1.110 0.000 0.833 32 E HN 0.541 nan 8.360 nan 0.000 0.510 33 K N 0.957 121.083 120.400 -0.457 0.000 2.097 33 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 33 K C 2.051 178.502 176.600 -0.248 0.000 1.050 33 K CA 1.452 57.550 56.287 -0.314 0.000 0.938 33 K CB -0.094 32.266 32.500 -0.235 0.000 0.718 33 K HN 0.263 nan 8.250 nan 0.000 0.442 34 A N -0.448 122.205 122.820 -0.279 0.000 2.081 34 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 34 A C 1.583 179.175 177.584 0.012 0.000 1.158 34 A CA 0.549 52.488 52.037 -0.164 0.000 0.724 34 A CB -0.282 18.578 19.000 -0.233 0.000 0.826 34 A HN 0.124 nan 8.150 nan 0.000 0.463 35 F N 0.843 120.741 119.950 -0.087 0.000 2.163 35 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 35 F C 2.133 178.031 175.800 0.163 0.000 1.094 35 F CA 0.936 58.988 58.000 0.088 0.000 1.290 35 F CB -0.254 38.793 39.000 0.077 0.000 1.017 35 F HN 0.074 nan 8.300 nan 0.000 0.483 36 K N 0.262 120.652 120.400 -0.017 0.000 2.148 36 K HA -0.197 4.123 4.320 -0.000 0.000 0.204 36 K C 2.004 178.632 176.600 0.046 0.000 1.050 36 K CA 1.057 57.252 56.287 -0.154 0.000 0.942 36 K CB -0.597 31.628 32.500 -0.458 0.000 0.724 36 K HN 0.401 nan 8.250 nan 0.000 0.446 37 Q N -0.224 119.610 119.800 0.055 0.000 2.049 37 Q HA -0.154 4.186 4.340 -0.000 0.000 0.198 37 Q C 2.100 178.181 176.000 0.135 0.000 0.971 37 Q CA 1.053 56.895 55.803 0.067 0.000 0.833 37 Q CB -0.269 28.496 28.738 0.044 0.000 0.896 37 Q HN 0.285 nan 8.270 nan 0.000 0.434 38 Y N 0.411 120.786 120.300 0.125 0.000 2.165 38 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 38 Y C 2.070 178.060 175.900 0.149 0.000 1.155 38 Y CA 1.782 59.972 58.100 0.151 0.000 1.164 38 Y CB -0.531 38.071 38.460 0.237 0.000 0.978 38 Y HN 0.260 nan 8.280 nan 0.000 0.513 39 A N 0.153 123.104 122.820 0.220 0.000 2.019 39 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 39 A C 2.229 179.839 177.584 0.044 0.000 1.164 39 A CA 1.683 53.809 52.037 0.148 0.000 0.644 39 A CB -1.027 18.223 19.000 0.416 0.000 0.805 39 A HN 0.718 nan 8.150 nan 0.000 0.449 40 N N -0.317 118.410 118.700 0.046 0.000 2.062 40 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 40 N C 0.994 176.482 175.510 -0.037 0.000 1.042 40 N CA 1.595 54.654 53.050 0.015 0.000 0.845 40 N CB -0.180 38.317 38.487 0.017 0.000 1.024 40 N HN 0.312 nan 8.380 nan 0.000 0.424 41 D N 0.498 120.852 120.400 -0.076 0.000 2.182 41 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 41 D C 1.014 177.227 176.300 -0.146 0.000 0.986 41 D CA 0.932 54.868 54.000 -0.106 0.000 0.847 41 D CB -0.309 40.416 40.800 -0.124 0.000 0.942 41 D HN 0.362 nan 8.370 nan 0.000 0.467 42 N N -0.794 117.781 118.700 -0.209 0.000 2.236 42 N HA 0.095 4.835 4.740 -0.000 0.000 0.196 42 N C 0.815 176.268 175.510 -0.094 0.000 1.114 42 N CA 0.566 53.504 53.050 -0.186 0.000 0.859 42 N CB 1.368 39.678 38.487 -0.293 0.000 0.982 42 N HN 0.134 nan 8.380 nan 0.000 0.493 43 G N 1.222 109.985 108.800 -0.062 0.000 2.149 43 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 43 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 43 G C -0.158 174.737 174.900 -0.009 0.000 1.018 43 G CA -0.065 45.020 45.100 -0.026 0.000 0.728 43 G HN 0.127 nan 8.290 nan 0.000 0.508 44 V N 0.091 120.007 119.914 0.002 0.000 2.407 44 V HA 0.663 4.783 4.120 -0.000 0.000 0.278 44 V C -0.101 176.045 176.094 0.085 0.000 1.037 44 V CA -0.351 61.963 62.300 0.024 0.000 0.900 44 V CB 1.895 33.724 31.823 0.011 0.000 0.983 44 V HN 0.351 nan 8.190 nan 0.000 0.459 45 D N 2.722 123.163 120.400 0.069 0.000 2.575 45 D HA 0.707 5.347 4.640 -0.000 0.000 0.250 45 D C 0.030 176.378 176.300 0.080 0.000 1.279 45 D CA 0.422 54.486 54.000 0.107 0.000 0.925 45 D CB 1.576 42.417 40.800 0.068 0.000 1.261 45 D HN 0.838 nan 8.370 nan 0.000 0.567 46 G N 0.771 109.646 108.800 0.126 0.000 2.435 46 G HA2 0.295 4.255 3.960 -0.000 0.000 0.296 46 G HA3 0.295 4.255 3.960 -0.000 0.000 0.296 46 G C -1.366 173.596 174.900 0.103 0.000 1.240 46 G CA -0.540 44.589 45.100 0.048 0.000 0.872 46 G HN 0.314 nan 8.290 nan 0.000 0.480 47 V N 0.562 120.480 119.914 0.007 0.000 2.405 47 V HA 0.268 4.387 4.120 -0.000 0.000 0.264 47 V C -0.716 175.355 176.094 -0.037 0.000 1.048 47 V CA 0.071 62.403 62.300 0.053 0.000 0.966 47 V CB 0.396 32.234 31.823 0.026 0.000 1.015 47 V HN 0.470 nan 8.190 nan 0.000 0.477 48 W N 4.808 126.156 121.300 0.080 0.000 2.085 48 W HA 0.402 5.062 4.660 -0.000 0.000 0.392 48 W C 1.271 177.888 176.519 0.163 0.000 0.862 48 W CA -0.401 57.020 57.345 0.128 0.000 1.542 48 W CB 0.559 30.091 29.460 0.119 0.000 1.672 48 W HN 0.734 nan 8.180 nan 0.000 0.309 49 T N -0.887 113.825 114.554 0.262 0.000 2.833 49 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 49 T C -1.217 173.699 174.700 0.361 0.000 1.031 49 T CA -0.258 61.987 62.100 0.242 0.000 0.937 49 T CB 1.526 70.457 68.868 0.106 0.000 1.256 49 T HN 0.209 nan 8.240 nan 0.000 0.551 50 Y N -0.408 119.928 120.300 0.060 0.000 2.337 50 Y HA 0.331 4.881 4.550 -0.000 0.000 0.318 50 Y C -2.112 173.731 175.900 -0.095 0.000 1.258 50 Y CA -1.011 57.049 58.100 -0.067 0.000 1.132 50 Y CB 1.409 39.809 38.460 -0.100 0.000 1.307 50 Y HN 0.868 nan 8.280 nan 0.000 0.428 51 D N 4.401 124.284 120.400 -0.862 0.000 2.349 51 D HA 0.161 4.801 4.640 -0.000 0.000 0.232 51 D C -0.183 175.568 176.300 -0.914 0.000 1.071 51 D CA 0.053 53.674 54.000 -0.632 0.000 0.832 51 D CB 1.909 42.508 40.800 -0.335 0.000 1.086 51 D HN 0.890 nan 8.370 nan 0.000 0.504 52 D N 2.559 122.651 120.400 -0.512 0.000 2.183 52 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 52 D C 1.924 178.152 176.300 -0.120 0.000 0.962 52 D CA 0.971 54.837 54.000 -0.223 0.000 0.849 52 D CB 0.367 41.207 40.800 0.067 0.000 0.978 52 D HN 0.460 nan 8.370 nan 0.000 0.488 53 A N -0.220 122.534 122.820 -0.110 0.000 1.908 53 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 53 A C 2.304 179.835 177.584 -0.087 0.000 1.181 53 A CA 2.538 54.532 52.037 -0.071 0.000 0.627 53 A CB -1.219 17.744 19.000 -0.060 0.000 0.818 53 A HN 0.413 nan 8.150 nan 0.000 0.445 54 T N -4.641 109.833 114.554 -0.133 0.000 3.081 54 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 54 T C 0.577 175.207 174.700 -0.117 0.000 1.100 54 T CA 0.783 62.812 62.100 -0.119 0.000 1.038 54 T CB -0.233 68.565 68.868 -0.116 0.000 0.962 54 T HN 0.343 nan 8.240 nan 0.000 0.516 55 K N 1.096 121.405 120.400 -0.151 0.000 3.096 55 K HA -0.111 4.209 4.320 -0.000 0.000 0.266 55 K C -0.570 176.073 176.600 0.071 0.000 1.043 55 K CA 0.933 57.218 56.287 -0.004 0.000 0.758 55 K CB -2.303 30.202 32.500 0.009 0.000 1.260 55 K HN 0.536 nan 8.250 nan 0.000 0.481 56 T N 0.267 114.681 114.554 -0.234 0.000 2.848 56 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 56 T C -0.403 174.171 174.700 -0.211 0.000 0.995 56 T CA -0.611 61.437 62.100 -0.087 0.000 0.970 56 T CB 0.579 69.394 68.868 -0.089 0.000 0.976 56 T HN 0.069 nan 8.240 nan 0.000 0.441 57 F N 1.774 121.880 119.950 0.259 0.000 2.399 57 F HA 0.531 5.058 4.527 -0.000 0.000 0.334 57 F C 1.156 176.951 175.800 -0.009 0.000 1.097 57 F CA -0.598 57.608 58.000 0.344 0.000 1.076 57 F CB 1.344 40.704 39.000 0.600 0.000 1.162 57 F HN 0.342 nan 8.300 nan 0.000 0.495 58 T N 2.495 117.105 114.554 0.094 0.000 2.856 58 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 58 T C -1.157 173.288 174.700 -0.424 0.000 1.008 58 T CA -0.666 61.345 62.100 -0.147 0.000 0.997 58 T CB 1.953 70.760 68.868 -0.103 0.000 0.992 58 T HN 0.397 nan 8.240 nan 0.000 0.454 59 V N 3.413 122.976 119.914 -0.585 0.000 2.357 59 V HA 0.622 4.742 4.120 -0.000 0.000 0.281 59 V C -0.227 175.631 176.094 -0.393 0.000 1.015 59 V CA -0.249 61.560 62.300 -0.819 0.000 0.827 59 V CB 1.322 32.435 31.823 -1.183 0.000 1.018 59 V HN 1.039 nan 8.190 nan 0.000 0.432 60 T N 4.728 119.111 114.554 -0.285 0.000 2.856 60 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 60 T C -0.407 174.232 174.700 -0.101 0.000 1.008 60 T CA -0.383 61.626 62.100 -0.151 0.000 0.997 60 T CB 1.707 70.509 68.868 -0.111 0.000 0.992 60 T HN 0.744 nan 8.240 nan 0.000 0.454 61 E N 0.000 120.159 120.200 -0.069 0.000 2.725 61 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 61 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 61 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 61 E HN 0.000 nan 8.360 nan 0.000 0.440