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 1v6p_1_B DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ TPTTTGcSGG ETNcYKKRWR DHRGYRTERG cGcPSVKNGI DATA SEQUENCE EINccTTDRc NN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.852 176.870 -0.029 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 1 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 2 E N 2.575 122.745 120.200 -0.051 0.000 2.256 2 E HA 0.825 5.177 4.350 0.003 0.000 0.267 2 E C -1.290 175.238 176.600 -0.119 0.000 0.892 2 E CA -0.235 56.119 56.400 -0.076 0.000 0.775 2 E CB 2.010 31.659 29.700 -0.085 0.000 1.207 2 E HN 0.648 nan 8.360 nan 0.000 0.420 3 c N 1.431 119.951 118.600 -0.133 0.000 2.802 3 c HA 0.458 5.030 4.570 0.003 0.000 0.307 3 c C -0.483 173.484 174.090 -0.205 0.000 1.222 3 c CA -0.898 55.329 56.329 -0.169 0.000 1.580 3 c CB 1.111 43.566 42.510 -0.092 0.000 2.119 3 c HN 0.723 nan 8.230 nan 0.000 0.479 4 H N 2.565 121.594 119.070 -0.070 0.000 2.690 4 H HA 0.166 4.724 4.556 0.003 0.000 0.365 4 H C 0.360 175.625 175.328 -0.106 0.000 1.142 4 H CA 0.783 56.787 56.048 -0.074 0.000 1.417 4 H CB 0.768 30.487 29.762 -0.072 0.000 1.446 4 H HN 0.827 nan 8.280 nan 0.000 0.599 5 N N 0.510 119.252 118.700 0.070 0.000 2.116 5 N HA -0.088 4.654 4.740 0.003 0.000 0.230 5 N C -0.052 175.460 175.510 0.003 0.000 1.326 5 N CA -0.392 52.656 53.050 -0.002 0.000 0.867 5 N CB 0.522 39.006 38.487 -0.004 0.000 1.174 5 N HN 0.531 nan 8.380 nan 0.000 0.506 6 Q N 0.726 120.530 119.800 0.006 0.000 2.417 6 Q HA 0.225 4.567 4.340 0.003 0.000 0.241 6 Q C -0.780 175.201 176.000 -0.031 0.000 1.008 6 Q CA 0.278 56.072 55.803 -0.016 0.000 0.901 6 Q CB 0.878 29.595 28.738 -0.035 0.000 1.259 6 Q HN 0.205 nan 8.270 nan 0.000 0.489 7 Q N 0.791 120.575 119.800 -0.027 0.000 2.180 7 Q HA 0.424 4.766 4.340 0.003 0.000 0.241 7 Q C 0.313 176.278 176.000 -0.057 0.000 0.970 7 Q CA 0.336 56.118 55.803 -0.035 0.000 0.919 7 Q CB 1.424 30.153 28.738 -0.015 0.000 1.222 7 Q HN 1.106 nan 8.270 nan 0.000 0.482 8 S N -0.159 115.494 115.700 -0.078 0.000 3.938 8 S HA -0.298 4.174 4.470 0.003 0.000 0.624 8 S C 0.442 174.995 174.600 -0.078 0.000 2.186 8 S CA 1.078 59.229 58.200 -0.083 0.000 4.144 8 S CB -1.670 61.492 63.200 -0.063 0.000 0.230 8 S HN 0.631 nan 8.310 nan 0.000 0.755 9 S N 2.135 117.795 115.700 -0.067 0.000 2.537 9 S HA 0.317 4.789 4.470 0.003 0.000 0.246 9 S C 0.391 174.954 174.600 -0.063 0.000 1.036 9 S CA -0.347 57.812 58.200 -0.069 0.000 1.041 9 S CB -0.036 63.128 63.200 -0.059 0.000 0.799 9 S HN 0.532 nan 8.310 nan 0.000 0.456 10 Q N 1.575 121.339 119.800 -0.059 0.000 2.474 10 Q HA 0.106 4.448 4.340 0.003 0.000 0.256 10 Q C 0.168 176.131 176.000 -0.061 0.000 1.048 10 Q CA 0.327 56.100 55.803 -0.050 0.000 0.922 10 Q CB 0.184 28.898 28.738 -0.039 0.000 1.288 10 Q HN 0.186 nan 8.270 nan 0.000 0.484 11 T N 3.538 118.064 114.554 -0.047 0.000 2.933 11 T HA 0.051 4.402 4.350 0.003 0.000 0.306 11 T C -2.201 172.464 174.700 -0.059 0.000 1.045 11 T CA -0.822 61.249 62.100 -0.049 0.000 1.143 11 T CB -0.069 68.781 68.868 -0.028 0.000 1.003 11 T HN 0.353 nan 8.240 nan 0.000 0.540 12 P HA 0.223 nan 4.420 nan 0.000 0.268 12 P C -0.197 177.115 177.300 0.021 0.000 1.205 12 P CA -0.247 62.791 63.100 -0.104 0.000 0.771 12 P CB 0.455 32.044 31.700 -0.185 0.000 0.858 13 T N -1.324 113.285 114.554 0.093 0.000 2.901 13 T HA 0.722 5.074 4.350 0.003 0.000 0.293 13 T C -0.768 174.044 174.700 0.185 0.000 1.084 13 T CA -0.732 61.434 62.100 0.110 0.000 1.008 13 T CB 1.801 70.699 68.868 0.050 0.000 1.170 13 T HN 0.327 nan 8.240 nan 0.000 0.509 14 T N -0.001 114.598 114.554 0.076 0.000 2.906 14 T HA 0.707 5.058 4.350 0.003 0.000 0.295 14 T C -1.203 173.487 174.700 -0.017 0.000 1.061 14 T CA -0.384 61.711 62.100 -0.009 0.000 1.000 14 T CB 1.997 70.812 68.868 -0.089 0.000 1.103 14 T HN 1.011 nan 8.240 nan 0.000 0.486 15 T N 1.437 115.969 114.554 -0.037 0.000 2.900 15 T HA 0.707 5.059 4.350 0.003 0.000 0.295 15 T C 0.186 174.866 174.700 -0.033 0.000 1.044 15 T CA -0.176 61.911 62.100 -0.023 0.000 0.995 15 T CB 1.071 69.934 68.868 -0.008 0.000 1.072 15 T HN 0.909 nan 8.240 nan 0.000 0.473 16 G N 1.471 110.259 108.800 -0.020 0.000 2.467 16 G HA2 0.488 4.450 3.960 0.003 0.000 0.257 16 G HA3 0.488 4.450 3.960 0.003 0.000 0.257 16 G C 0.042 174.938 174.900 -0.007 0.000 1.227 16 G CA -0.362 44.728 45.100 -0.018 0.000 0.835 16 G HN 0.979 nan 8.290 nan 0.000 0.556 17 c N 0.371 118.969 118.600 -0.004 0.000 2.349 17 c HA 0.681 5.253 4.570 0.003 0.000 0.361 17 c C 1.114 175.210 174.090 0.010 0.000 1.189 17 c CA -0.726 55.609 56.329 0.009 0.000 2.155 17 c CB 1.113 43.632 42.510 0.014 0.000 2.336 17 c HN 0.939 nan 8.230 nan 0.000 0.540 18 S N 0.991 116.701 115.700 0.016 0.000 2.566 18 S HA 0.370 4.842 4.470 0.003 0.000 0.280 18 S C 0.448 175.055 174.600 0.011 0.000 1.343 18 S CA -0.036 58.172 58.200 0.014 0.000 1.036 18 S CB 0.034 63.244 63.200 0.017 0.000 0.866 18 S HN 1.281 nan 8.310 nan 0.000 0.526 19 G N 0.213 109.018 108.800 0.008 0.000 2.321 19 G HA2 0.426 4.388 3.960 0.003 0.000 0.237 19 G HA3 0.426 4.388 3.960 0.003 0.000 0.237 19 G C 1.175 176.080 174.900 0.008 0.000 1.282 19 G CA -0.234 44.870 45.100 0.006 0.000 0.886 19 G HN 2.113 nan 8.290 nan 0.000 0.528 20 G N 1.233 110.037 108.800 0.008 0.000 2.199 20 G HA2 -0.264 3.698 3.960 0.003 0.000 0.254 20 G HA3 -0.264 3.698 3.960 0.003 0.000 0.254 20 G C 0.423 175.330 174.900 0.011 0.000 0.982 20 G CA 0.587 45.692 45.100 0.008 0.000 0.632 20 G HN 0.973 nan 8.290 nan 0.000 0.529 21 E N 1.134 121.343 120.200 0.014 0.000 2.415 21 E HA 0.456 4.808 4.350 0.003 0.000 0.263 21 E C 1.663 178.274 176.600 0.019 0.000 0.995 21 E CA 1.060 57.472 56.400 0.021 0.000 0.915 21 E CB 0.546 30.262 29.700 0.026 0.000 0.951 21 E HN 0.492 nan 8.360 nan 0.000 0.449 22 T N 0.360 114.928 114.554 0.023 0.000 2.975 22 T HA 0.238 4.590 4.350 0.003 0.000 0.257 22 T C 0.374 175.091 174.700 0.029 0.000 1.003 22 T CA -0.362 61.750 62.100 0.021 0.000 0.932 22 T CB 0.134 69.012 68.868 0.017 0.000 1.087 22 T HN 0.272 nan 8.240 nan 0.000 0.512 23 N N -0.054 118.673 118.700 0.044 0.000 2.292 23 N HA 0.572 5.314 4.740 0.003 0.000 0.303 23 N C -1.272 174.289 175.510 0.085 0.000 1.140 23 N CA -0.612 52.475 53.050 0.063 0.000 0.788 23 N CB 2.219 40.753 38.487 0.077 0.000 1.361 23 N HN 0.185 nan 8.380 nan 0.000 0.489 24 c N 1.307 119.956 118.600 0.082 0.000 2.562 24 c HA 0.686 5.258 4.570 0.003 0.000 0.332 24 c C -0.623 173.559 174.090 0.153 0.000 1.201 24 c CA -0.799 55.578 56.329 0.080 0.000 1.803 24 c CB 0.094 42.607 42.510 0.005 0.000 2.328 24 c HN 0.806 nan 8.230 nan 0.000 0.500 25 Y N -0.529 119.798 120.300 0.045 0.000 2.581 25 Y HA 0.766 5.318 4.550 0.003 0.000 0.345 25 Y C -0.839 175.101 175.900 0.066 0.000 1.036 25 Y CA -1.205 56.927 58.100 0.053 0.000 1.042 25 Y CB 1.245 39.737 38.460 0.054 0.000 1.289 25 Y HN 0.636 nan 8.280 nan 0.000 0.471 26 K N 3.080 123.599 120.400 0.198 0.000 2.613 26 K HA 0.425 4.747 4.320 0.003 0.000 0.248 26 K C -1.718 175.041 176.600 0.267 0.000 0.959 26 K CA -0.664 55.701 56.287 0.130 0.000 0.855 26 K CB 1.250 33.778 32.500 0.046 0.000 1.143 26 K HN 0.873 nan 8.250 nan 0.000 0.437 27 K N 3.227 123.848 120.400 0.368 0.000 2.110 27 K HA 0.452 4.774 4.320 0.003 0.000 0.263 27 K C -0.537 176.261 176.600 0.331 0.000 0.975 27 K CA -0.749 55.776 56.287 0.396 0.000 0.895 27 K CB 1.647 34.482 32.500 0.558 0.000 1.060 27 K HN 0.456 nan 8.250 nan 0.000 0.448 28 R N 1.628 122.339 120.500 0.351 0.000 2.673 28 R HA 0.467 4.809 4.340 0.003 0.000 0.281 28 R C -1.485 175.117 176.300 0.504 0.000 0.991 28 R CA -0.880 55.371 56.100 0.252 0.000 0.896 28 R CB 1.570 31.947 30.300 0.129 0.000 1.201 28 R HN 0.751 nan 8.270 nan 0.000 0.457 29 W N 0.277 121.728 121.300 0.253 0.000 3.025 29 W HA 0.579 5.240 4.660 0.002 0.000 0.343 29 W C -1.447 174.985 176.519 -0.145 0.000 1.246 29 W CA -1.184 56.218 57.345 0.095 0.000 1.178 29 W CB 0.735 30.214 29.460 0.033 0.000 1.463 29 W HN 0.261 nan 8.180 nan 0.000 0.578 30 R N 1.136 121.551 120.500 -0.142 0.000 2.604 30 R HA 0.524 4.865 4.340 0.003 0.000 0.287 30 R C -1.630 174.615 176.300 -0.092 0.000 0.970 30 R CA -0.836 55.001 56.100 -0.438 0.000 0.946 30 R CB 1.696 31.657 30.300 -0.566 0.000 1.127 30 R HN 0.517 nan 8.270 nan 0.000 0.473 31 D N 0.443 120.769 120.400 -0.123 0.000 2.736 31 D HA 0.226 4.868 4.640 0.003 0.000 0.243 31 D C 0.069 176.366 176.300 -0.005 0.000 1.304 31 D CA -0.081 53.904 54.000 -0.025 0.000 0.934 31 D CB 0.447 41.312 40.800 0.108 0.000 1.382 31 D HN 0.609 nan 8.370 nan 0.000 0.571 32 H N 2.260 121.317 119.070 -0.022 0.000 1.452 32 H HA -0.278 4.280 4.556 0.004 0.000 0.090 32 H C 0.577 175.883 175.328 -0.038 0.000 0.837 32 H CA 1.824 57.858 56.048 -0.022 0.000 1.901 32 H CB -0.524 29.234 29.762 -0.007 0.000 2.257 32 H HN 0.527 nan 8.280 nan 0.000 0.961 33 R N 2.452 123.019 120.500 0.112 0.000 2.391 33 R HA 0.349 4.690 4.340 0.003 0.000 0.249 33 R C 0.889 177.195 176.300 0.009 0.000 0.957 33 R CA 0.494 56.620 56.100 0.043 0.000 1.093 33 R CB 0.672 30.995 30.300 0.039 0.000 1.156 33 R HN 0.541 nan 8.270 nan 0.000 0.526 34 G N -0.860 107.921 108.800 -0.031 0.000 2.430 34 G HA2 0.174 4.136 3.960 0.003 0.000 0.300 34 G HA3 0.174 4.136 3.960 0.003 0.000 0.300 34 G C -1.850 172.963 174.900 -0.145 0.000 1.330 34 G CA -0.797 44.284 45.100 -0.032 0.000 0.813 34 G HN -0.016 nan 8.290 nan 0.000 0.487 35 Y N 0.493 120.730 120.300 -0.104 0.000 2.335 35 Y HA 0.679 5.229 4.550 0.001 0.000 0.323 35 Y C 0.930 176.654 175.900 -0.292 0.000 1.224 35 Y CA -0.251 57.737 58.100 -0.188 0.000 1.241 35 Y CB 1.262 39.631 38.460 -0.152 0.000 1.235 35 Y HN 0.129 nan 8.280 nan 0.000 0.492 36 R N 1.302 121.567 120.500 -0.393 0.000 2.562 36 R HA 0.550 4.892 4.340 0.003 0.000 0.298 36 R C -1.224 174.616 176.300 -0.767 0.000 0.961 36 R CA -0.716 54.956 56.100 -0.713 0.000 0.881 36 R CB 1.640 31.171 30.300 -1.281 0.000 1.159 36 R HN 0.617 nan 8.270 nan 0.000 0.450 37 T N 1.358 115.612 114.554 -0.499 0.000 2.881 37 T HA 0.313 4.665 4.350 0.003 0.000 0.290 37 T C -0.938 173.671 174.700 -0.151 0.000 1.000 37 T CA -0.691 61.240 62.100 -0.280 0.000 0.978 37 T CB 2.223 71.002 68.868 -0.148 0.000 0.997 37 T HN 0.404 nan 8.240 nan 0.000 0.443 38 E N 2.309 122.525 120.200 0.027 0.000 2.234 38 E HA 0.582 4.934 4.350 0.003 0.000 0.266 38 E C -1.052 175.584 176.600 0.060 0.000 0.877 38 E CA -0.778 55.716 56.400 0.156 0.000 0.758 38 E CB 1.090 31.065 29.700 0.458 0.000 1.170 38 E HN 0.477 nan 8.360 nan 0.000 0.415 39 R N 2.427 122.864 120.500 -0.106 0.000 2.686 39 R HA 0.869 5.211 4.340 0.003 0.000 0.286 39 R C -0.404 175.575 176.300 -0.535 0.000 0.969 39 R CA -0.728 55.156 56.100 -0.360 0.000 0.898 39 R CB 2.295 32.502 30.300 -0.156 0.000 1.183 39 R HN 0.707 nan 8.270 nan 0.000 0.456 40 G N 0.550 108.739 108.800 -1.020 0.000 2.494 40 G HA2 0.269 4.231 3.960 0.003 0.000 0.308 40 G HA3 0.269 4.231 3.960 0.003 0.000 0.308 40 G C -1.326 173.406 174.900 -0.281 0.000 1.263 40 G CA -0.548 44.258 45.100 -0.491 0.000 0.840 40 G HN 0.601 nan 8.290 nan 0.000 0.479 41 c N 0.606 119.242 118.600 0.061 0.000 2.452 41 c HA 0.880 5.452 4.570 0.003 0.000 0.379 41 c C 1.156 175.442 174.090 0.327 0.000 1.275 41 c CA 1.265 57.683 56.329 0.148 0.000 2.056 41 c CB -0.198 42.366 42.510 0.090 0.000 2.506 41 c HN 2.096 nan 8.230 nan 0.000 0.560 42 G N 1.131 110.092 108.800 0.268 0.000 2.466 42 G HA2 0.036 3.998 3.960 0.003 0.000 0.316 42 G HA3 0.036 3.998 3.960 0.003 0.000 0.316 42 G C -0.719 174.298 174.900 0.194 0.000 1.270 42 G CA 0.015 45.226 45.100 0.184 0.000 0.982 42 G HN 1.255 nan 8.290 nan 0.000 0.506 43 c N 2.657 121.262 118.600 0.009 0.000 3.392 43 c HA 0.570 5.141 4.570 0.003 0.000 0.217 43 c C -1.936 172.065 174.090 -0.149 0.000 1.222 43 c CA -0.608 55.693 56.329 -0.047 0.000 1.200 43 c CB -0.809 41.715 42.510 0.024 0.000 1.818 43 c HN 0.807 nan 8.230 nan 0.000 0.586 44 P HA 0.202 nan 4.420 nan 0.000 0.269 44 P C 0.084 177.286 177.300 -0.163 0.000 1.209 44 P CA 0.547 63.507 63.100 -0.234 0.000 0.776 44 P CB 0.822 32.325 31.700 -0.328 0.000 0.876 45 S N 0.481 116.118 115.700 -0.105 0.000 2.549 45 S HA 0.238 4.710 4.470 0.003 0.000 0.286 45 S C 0.655 175.206 174.600 -0.081 0.000 1.314 45 S CA -0.548 57.607 58.200 -0.074 0.000 1.062 45 S CB 0.045 63.211 63.200 -0.056 0.000 0.865 45 S HN 0.442 nan 8.310 nan 0.000 0.498 46 V N 0.830 120.709 119.914 -0.058 0.000 3.046 46 V HA 0.935 5.057 4.120 0.003 0.000 0.316 46 V C -0.701 175.369 176.094 -0.041 0.000 1.104 46 V CA -1.150 61.117 62.300 -0.054 0.000 1.006 46 V CB 1.796 33.602 31.823 -0.029 0.000 1.058 46 V HN 0.980 nan 8.190 nan 0.000 0.440 47 K N 0.058 120.430 120.400 -0.047 0.000 2.578 47 K HA 0.563 4.885 4.320 0.003 0.000 0.287 47 K C -0.503 176.072 176.600 -0.041 0.000 1.010 47 K CA -0.695 55.569 56.287 -0.039 0.000 0.889 47 K CB 1.235 33.707 32.500 -0.047 0.000 1.514 47 K HN 0.711 nan 8.250 nan 0.000 0.424 48 N N -0.031 118.651 118.700 -0.030 0.000 2.696 48 N HA -0.204 4.538 4.740 0.003 0.000 0.256 48 N C 0.483 175.977 175.510 -0.027 0.000 1.031 48 N CA 1.178 54.209 53.050 -0.032 0.000 0.730 48 N CB -1.091 37.367 38.487 -0.049 0.000 0.894 48 N HN 1.091 nan 8.380 nan 0.000 0.544 49 G N -1.231 107.570 108.800 0.002 0.000 2.194 49 G HA2 -0.292 3.670 3.960 0.003 0.000 0.236 49 G HA3 -0.292 3.670 3.960 0.003 0.000 0.236 49 G C 0.257 175.201 174.900 0.074 0.000 0.987 49 G CA 0.150 45.268 45.100 0.030 0.000 0.635 49 G HN 0.460 nan 8.290 nan 0.000 0.520 50 I N 1.407 122.008 120.570 0.053 0.000 2.519 50 I HA 0.445 4.617 4.170 0.003 0.000 0.287 50 I C 0.465 176.658 176.117 0.126 0.000 1.047 50 I CA -0.302 61.069 61.300 0.117 0.000 1.381 50 I CB 1.058 39.071 38.000 0.022 0.000 1.417 50 I HN 0.171 nan 8.210 nan 0.000 0.540 51 E N 5.531 125.843 120.200 0.187 0.000 2.244 51 E HA 0.709 5.060 4.350 0.003 0.000 0.266 51 E C -0.939 175.754 176.600 0.156 0.000 0.914 51 E CA -0.808 55.678 56.400 0.142 0.000 0.794 51 E CB 3.245 33.025 29.700 0.133 0.000 1.210 51 E HN 0.423 nan 8.360 nan 0.000 0.414 52 I N 1.386 122.025 120.570 0.116 0.000 2.752 52 I HA 0.332 4.504 4.170 0.003 0.000 0.295 52 I C -1.825 174.355 176.117 0.105 0.000 1.219 52 I CA -0.827 60.553 61.300 0.132 0.000 1.030 52 I CB 1.923 39.988 38.000 0.107 0.000 1.259 52 I HN 0.432 nan 8.210 nan 0.000 0.423 53 N N 5.696 124.469 118.700 0.121 0.000 2.372 53 N HA 0.533 5.275 4.740 0.003 0.000 0.291 53 N C -1.547 174.035 175.510 0.120 0.000 1.024 53 N CA -0.258 52.848 53.050 0.093 0.000 0.873 53 N CB 1.875 40.401 38.487 0.066 0.000 1.206 53 N HN 0.437 nan 8.380 nan 0.000 0.486 54 c N 1.393 120.051 118.600 0.097 0.000 2.507 54 c HA 0.818 5.390 4.570 0.003 0.000 0.319 54 c C 0.318 174.450 174.090 0.070 0.000 1.208 54 c CA -0.960 55.432 56.329 0.106 0.000 1.619 54 c CB -0.270 42.296 42.510 0.094 0.000 2.230 54 c HN 0.908 nan 8.230 nan 0.000 0.492 55 c N 0.770 119.410 118.600 0.068 0.000 3.236 55 c HA 0.911 5.483 4.570 0.003 0.000 0.312 55 c C 0.540 174.653 174.090 0.038 0.000 1.374 55 c CA -0.297 56.059 56.329 0.045 0.000 1.455 55 c CB 1.084 43.617 42.510 0.039 0.000 1.834 55 c HN 0.932 nan 8.230 nan 0.000 0.460 56 T N -2.156 112.413 114.554 0.025 0.000 3.393 56 T HA 0.448 4.800 4.350 0.003 0.000 0.298 56 T C 0.117 174.823 174.700 0.010 0.000 1.004 56 T CA 0.465 62.577 62.100 0.020 0.000 0.956 56 T CB -0.708 68.172 68.868 0.019 0.000 1.182 56 T HN 1.374 nan 8.240 nan 0.000 0.497 57 T N -1.695 112.862 114.554 0.006 0.000 2.906 57 T HA 0.564 4.916 4.350 0.003 0.000 0.295 57 T C -1.125 173.564 174.700 -0.018 0.000 1.075 57 T CA -0.787 61.310 62.100 -0.003 0.000 1.005 57 T CB 1.580 70.448 68.868 -0.000 0.000 1.136 57 T HN -0.060 nan 8.240 nan 0.000 0.498 58 D N 1.467 121.850 120.400 -0.030 0.000 2.493 58 D HA 0.132 4.774 4.640 0.003 0.000 0.240 58 D C 0.853 177.101 176.300 -0.086 0.000 1.142 58 D CA 0.615 54.580 54.000 -0.059 0.000 0.872 58 D CB 0.288 41.055 40.800 -0.055 0.000 1.173 58 D HN 0.686 nan 8.370 nan 0.000 0.467 59 R N 0.706 121.104 120.500 -0.170 0.000 3.770 59 R HA -0.221 4.121 4.340 0.003 0.000 0.305 59 R C 1.303 177.571 176.300 -0.054 0.000 1.184 59 R CA 0.794 56.694 56.100 -0.333 0.000 0.823 59 R CB -2.820 27.256 30.300 -0.374 0.000 1.285 59 R HN 0.665 nan 8.270 nan 0.000 0.499 60 c N -0.310 118.288 118.600 -0.004 0.000 2.514 60 c HA 0.059 4.631 4.570 0.003 0.000 0.271 60 c C 1.401 175.543 174.090 0.087 0.000 1.399 60 c CA 0.150 56.508 56.329 0.049 0.000 1.765 60 c CB -0.608 41.917 42.510 0.024 0.000 1.893 60 c HN 0.524 nan 8.230 nan 0.000 0.531 61 N N 2.475 121.244 118.700 0.114 0.000 3.259 61 N HA 0.064 4.806 4.740 0.003 0.000 0.308 61 N C -0.641 174.930 175.510 0.101 0.000 1.334 61 N CA 0.035 53.137 53.050 0.087 0.000 1.202 61 N CB -0.849 37.654 38.487 0.026 0.000 1.485 61 N HN 0.566 nan 8.380 nan 0.000 0.549 62 N N 0.000 118.742 118.700 0.071 0.000 0.000 62 N HA 0.000 4.742 4.740 0.003 0.000 0.000 62 N CA 0.000 53.017 53.050 -0.054 0.000 0.000 62 N CB 0.000 38.458 38.487 -0.048 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000