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 3era_1_B DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQTSQ PQTTKTcSPG ESScYNKQWS DFRGTIIERG cGcPTVKPGI DATA SEQUENCE KLSccESEVc 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.272 176.300 -0.046 0.000 0.893 1 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 1 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 2 I N 3.537 124.061 120.570 -0.076 0.000 2.433 2 I HA 0.538 4.708 4.170 0.000 0.000 0.292 2 I C -0.260 175.761 176.117 -0.160 0.000 1.001 2 I CA -0.878 60.354 61.300 -0.113 0.000 1.119 2 I CB 1.397 39.311 38.000 -0.143 0.000 1.289 2 I HN 0.638 nan 8.210 nan 0.000 0.438 3 c N 5.250 123.757 118.600 -0.155 0.000 2.802 3 c HA 0.571 5.141 4.570 0.000 0.000 0.307 3 c C 0.043 174.039 174.090 -0.158 0.000 1.222 3 c CA -0.705 55.526 56.329 -0.164 0.000 1.580 3 c CB 1.729 44.189 42.510 -0.083 0.000 2.119 3 c HN 0.501 nan 8.230 nan 0.000 0.479 4 F N 3.100 123.046 119.950 -0.006 0.000 2.459 4 F HA 0.261 4.788 4.527 0.001 0.000 0.346 4 F C 1.474 177.272 175.800 -0.003 0.000 1.128 4 F CA 0.373 58.417 58.000 0.073 0.000 1.268 4 F CB 0.769 39.874 39.000 0.175 0.000 1.161 4 F HN 0.727 nan 8.300 nan 0.000 0.583 5 N N 0.598 119.465 118.700 0.278 0.000 2.167 5 N HA -0.045 4.695 4.740 0.000 0.000 0.234 5 N C -0.351 175.217 175.510 0.096 0.000 1.312 5 N CA -0.336 52.765 53.050 0.084 0.000 0.861 5 N CB -0.547 37.973 38.487 0.055 0.000 1.217 5 N HN 0.597 nan 8.380 nan 0.000 0.504 6 H N -0.419 118.680 119.070 0.048 0.000 2.615 6 H HA 0.306 4.862 4.556 0.000 0.000 0.363 6 H C -0.696 174.620 175.328 -0.019 0.000 1.148 6 H CA -0.235 55.819 56.048 0.011 0.000 1.401 6 H CB 0.898 30.658 29.762 -0.003 0.000 1.461 6 H HN 0.164 nan 8.280 nan 0.000 0.588 7 Q N 1.377 121.150 119.800 -0.045 0.000 2.243 7 Q HA 0.215 4.555 4.340 0.000 0.000 0.252 7 Q C -0.035 175.891 176.000 -0.125 0.000 0.909 7 Q CA 0.022 55.760 55.803 -0.109 0.000 0.922 7 Q CB 0.812 29.530 28.738 -0.034 0.000 1.215 7 Q HN 0.976 nan 8.270 nan 0.000 0.427 8 T N 1.770 116.214 114.554 -0.183 0.000 11.819 8 T HA -0.308 4.043 4.350 0.000 0.000 0.359 8 T C 0.841 175.488 174.700 -0.087 0.000 1.503 8 T CA 1.700 63.707 62.100 -0.156 0.000 2.035 8 T CB -1.370 67.413 68.868 -0.141 0.000 2.410 8 T HN 0.739 nan 8.240 nan 0.000 0.441 9 S N 2.544 118.220 115.700 -0.040 0.000 2.597 9 S HA 0.204 4.674 4.470 0.000 0.000 0.224 9 S C 0.635 175.256 174.600 0.035 0.000 0.955 9 S CA -0.177 58.022 58.200 -0.001 0.000 0.933 9 S CB 0.059 63.243 63.200 -0.027 0.000 0.788 9 S HN 0.424 nan 8.310 nan 0.000 0.488 10 Q N 1.864 121.707 119.800 0.071 0.000 2.492 10 Q HA 0.175 4.515 4.340 0.000 0.000 0.238 10 Q C -2.466 173.565 176.000 0.051 0.000 1.045 10 Q CA -1.619 54.221 55.803 0.063 0.000 0.934 10 Q CB -0.212 28.569 28.738 0.072 0.000 1.276 10 Q HN 0.082 nan 8.270 nan 0.000 0.521 11 P HA -0.111 nan 4.420 nan 0.000 0.264 11 P C -1.038 176.112 177.300 -0.250 0.000 1.183 11 P CA 0.471 63.509 63.100 -0.104 0.000 0.763 11 P CB 0.381 32.048 31.700 -0.055 0.000 0.807 12 Q N 1.461 120.980 119.800 -0.468 0.000 2.283 12 Q HA 0.176 4.516 4.340 0.000 0.000 0.301 12 Q C 0.350 176.229 176.000 -0.202 0.000 1.063 12 Q CA 0.718 56.080 55.803 -0.735 0.000 0.952 12 Q CB -0.008 28.451 28.738 -0.465 0.000 1.166 12 Q HN 0.512 nan 8.270 nan 0.000 0.381 13 T N -1.112 113.429 114.554 -0.021 0.000 2.883 13 T HA 0.714 5.064 4.350 0.000 0.000 0.296 13 T C -0.230 174.599 174.700 0.215 0.000 1.117 13 T CA -0.928 61.236 62.100 0.107 0.000 1.006 13 T CB 1.999 70.928 68.868 0.102 0.000 1.191 13 T HN 0.609 nan 8.240 nan 0.000 0.508 14 T N -1.254 113.356 114.554 0.094 0.000 2.887 14 T HA 0.833 5.183 4.350 0.000 0.000 0.292 14 T C -1.190 173.516 174.700 0.010 0.000 1.087 14 T CA -0.964 61.150 62.100 0.024 0.000 1.009 14 T CB 2.113 70.916 68.868 -0.108 0.000 1.203 14 T HN 0.829 nan 8.240 nan 0.000 0.518 15 K N 0.597 120.987 120.400 -0.018 0.000 2.443 15 K HA 0.555 4.875 4.320 0.000 0.000 0.252 15 K C -1.007 175.577 176.600 -0.028 0.000 0.933 15 K CA -0.339 55.944 56.287 -0.008 0.000 0.792 15 K CB 1.748 34.252 32.500 0.007 0.000 1.185 15 K HN 0.754 nan 8.250 nan 0.000 0.425 16 T N 3.993 118.536 114.554 -0.019 0.000 2.727 16 T HA 0.216 4.567 4.350 0.000 0.000 0.295 16 T C 0.020 174.715 174.700 -0.009 0.000 0.915 16 T CA -0.410 61.676 62.100 -0.022 0.000 1.066 16 T CB -0.405 68.452 68.868 -0.017 0.000 0.891 16 T HN 0.618 nan 8.240 nan 0.000 0.516 17 c N 3.483 122.077 118.600 -0.010 0.000 2.649 17 c HA 0.396 4.966 4.570 0.000 0.000 0.377 17 c C 1.551 175.645 174.090 0.006 0.000 1.321 17 c CA -1.013 55.319 56.329 0.005 0.000 2.368 17 c CB -0.146 42.370 42.510 0.009 0.000 2.597 17 c HN 0.986 nan 8.230 nan 0.000 0.678 18 S N 2.613 118.321 115.700 0.013 0.000 2.572 18 S HA 0.252 4.723 4.470 0.000 0.000 0.279 18 S C -2.278 172.326 174.600 0.008 0.000 1.341 18 S CA -0.634 57.573 58.200 0.011 0.000 1.043 18 S CB -0.334 62.875 63.200 0.015 0.000 0.887 18 S HN 0.723 nan 8.310 nan 0.000 0.516 19 P HA 0.214 nan 4.420 nan 0.000 0.266 19 P C 1.136 178.439 177.300 0.005 0.000 1.195 19 P CA 1.014 64.115 63.100 0.003 0.000 0.768 19 P CB 0.256 31.958 31.700 0.002 0.000 0.838 20 G N 1.720 110.523 108.800 0.004 0.000 2.317 20 G HA2 -0.242 3.719 3.960 0.000 0.000 0.227 20 G HA3 -0.242 3.719 3.960 0.000 0.000 0.227 20 G C 0.230 175.135 174.900 0.009 0.000 1.042 20 G CA 0.227 45.330 45.100 0.006 0.000 0.623 20 G HN 0.702 nan 8.290 nan 0.000 0.509 21 E N 1.602 121.809 120.200 0.011 0.000 2.366 21 E HA 0.542 4.892 4.350 0.000 0.000 0.266 21 E C 1.292 177.901 176.600 0.014 0.000 1.015 21 E CA 0.732 57.142 56.400 0.017 0.000 0.906 21 E CB 0.815 30.529 29.700 0.024 0.000 0.979 21 E HN 0.618 nan 8.360 nan 0.000 0.443 22 S N 1.679 117.390 115.700 0.018 0.000 2.603 22 S HA 0.268 4.739 4.470 0.000 0.000 0.232 22 S C 0.186 174.799 174.600 0.022 0.000 1.016 22 S CA -0.481 57.728 58.200 0.014 0.000 0.976 22 S CB 0.403 63.610 63.200 0.012 0.000 0.921 22 S HN 0.210 nan 8.310 nan 0.000 0.516 23 S N 0.636 116.358 115.700 0.036 0.000 2.621 23 S HA 0.763 5.233 4.470 0.000 0.000 0.302 23 S C -0.487 174.154 174.600 0.068 0.000 1.093 23 S CA -0.605 57.627 58.200 0.053 0.000 1.017 23 S CB 1.366 64.607 63.200 0.070 0.000 1.077 23 S HN 0.522 nan 8.310 nan 0.000 0.517 24 c N 1.676 120.320 118.600 0.074 0.000 2.779 24 c HA 0.860 5.431 4.570 0.000 0.000 0.314 24 c C -1.037 173.130 174.090 0.129 0.000 1.231 24 c CA -0.931 55.431 56.329 0.055 0.000 1.652 24 c CB 0.738 43.251 42.510 0.004 0.000 2.198 24 c HN 0.975 nan 8.230 nan 0.000 0.483 25 Y N 0.240 120.569 120.300 0.047 0.000 2.609 25 Y HA 0.744 5.294 4.550 0.000 0.000 0.342 25 Y C -0.926 175.004 175.900 0.051 0.000 1.058 25 Y CA -1.219 56.908 58.100 0.045 0.000 1.055 25 Y CB 1.209 39.692 38.460 0.039 0.000 1.292 25 Y HN 0.689 nan 8.280 nan 0.000 0.476 26 N N 1.689 120.529 118.700 0.234 0.000 2.480 26 N HA 0.278 5.018 4.740 0.000 0.000 0.289 26 N C -2.036 173.627 175.510 0.255 0.000 1.073 26 N CA -0.780 52.349 53.050 0.131 0.000 0.885 26 N CB 1.389 39.907 38.487 0.051 0.000 1.421 26 N HN 0.740 nan 8.380 nan 0.000 0.503 27 K N 2.647 123.238 120.400 0.319 0.000 2.274 27 K HA 0.332 4.652 4.320 0.000 0.000 0.262 27 K C -1.378 175.396 176.600 0.289 0.000 0.961 27 K CA -0.520 55.961 56.287 0.322 0.000 0.833 27 K CB 1.274 34.019 32.500 0.409 0.000 1.102 27 K HN 0.584 nan 8.250 nan 0.000 0.436 28 Q N 4.604 124.568 119.800 0.273 0.000 2.359 28 Q HA 0.488 4.829 4.340 0.000 0.000 0.274 28 Q C -1.964 174.236 176.000 0.334 0.000 1.074 28 Q CA -0.821 55.089 55.803 0.179 0.000 0.810 28 Q CB 1.441 30.208 28.738 0.049 0.000 1.342 28 Q HN 0.740 nan 8.270 nan 0.000 0.427 29 W N 0.834 122.127 121.300 -0.012 0.000 3.005 29 W HA 0.772 5.432 4.660 0.000 0.000 0.343 29 W C -1.956 174.545 176.519 -0.030 0.000 1.243 29 W CA -0.736 56.594 57.345 -0.024 0.000 1.186 29 W CB 0.882 30.324 29.460 -0.030 0.000 1.453 29 W HN 0.418 nan 8.180 nan 0.000 0.575 30 S N 1.310 117.067 115.700 0.094 0.000 2.536 30 S HA 0.648 5.118 4.470 0.000 0.000 0.287 30 S C -1.090 173.532 174.600 0.036 0.000 1.101 30 S CA -0.515 57.657 58.200 -0.046 0.000 0.950 30 S CB 1.922 65.106 63.200 -0.027 0.000 1.056 30 S HN 0.593 nan 8.310 nan 0.000 0.481 31 D N -0.017 120.357 120.400 -0.043 0.000 3.158 31 D HA 0.373 5.013 4.640 0.000 0.000 0.314 31 D C 0.265 176.511 176.300 -0.090 0.000 1.308 31 D CA -0.688 53.236 54.000 -0.128 0.000 1.001 31 D CB -0.469 40.288 40.800 -0.072 0.000 1.389 31 D HN 0.279 nan 8.370 nan 0.000 0.595 32 F N 0.100 120.076 119.950 0.042 0.000 2.250 32 F HA 0.095 4.622 4.527 0.000 0.000 0.301 32 F C 2.254 178.056 175.800 0.003 0.000 1.077 32 F CA 0.881 58.894 58.000 0.021 0.000 1.348 32 F CB -0.607 38.408 39.000 0.025 0.000 1.040 32 F HN 0.124 nan 8.300 nan 0.000 0.509 33 R N -0.142 120.450 120.500 0.154 0.000 2.276 33 R HA 0.291 4.632 4.340 0.000 0.000 0.203 33 R C 1.222 177.525 176.300 0.005 0.000 1.017 33 R CA 0.561 56.701 56.100 0.065 0.000 1.010 33 R CB -0.330 29.986 30.300 0.027 0.000 0.900 33 R HN 0.411 nan 8.270 nan 0.000 0.469 34 G N -0.135 108.661 108.800 -0.008 0.000 2.416 34 G HA2 -0.220 3.740 3.960 0.000 0.000 0.203 34 G HA3 -0.220 3.740 3.960 0.000 0.000 0.203 34 G C -0.668 174.158 174.900 -0.124 0.000 1.227 34 G CA -0.640 44.434 45.100 -0.045 0.000 1.041 34 G HN 0.096 nan 8.290 nan 0.000 0.546 35 T N 2.104 116.573 114.554 -0.142 0.000 2.749 35 T HA 0.545 4.895 4.350 0.000 0.000 0.295 35 T C 0.476 174.980 174.700 -0.327 0.000 0.936 35 T CA -0.082 61.888 62.100 -0.216 0.000 1.060 35 T CB 0.631 69.414 68.868 -0.142 0.000 0.904 35 T HN 0.535 nan 8.240 nan 0.000 0.500 36 I N 4.309 124.520 120.570 -0.597 0.000 2.392 36 I HA 0.473 4.643 4.170 0.000 0.000 0.295 36 I C 0.160 175.865 176.117 -0.687 0.000 0.985 36 I CA -0.990 59.853 61.300 -0.761 0.000 1.221 36 I CB 1.277 38.439 38.000 -1.398 0.000 1.366 36 I HN 0.577 nan 8.210 nan 0.000 0.467 37 I N 5.153 125.469 120.570 -0.423 0.000 2.447 37 I HA 0.325 4.495 4.170 0.000 0.000 0.287 37 I C -0.130 175.889 176.117 -0.164 0.000 1.023 37 I CA -0.535 60.615 61.300 -0.250 0.000 1.083 37 I CB 1.898 39.780 38.000 -0.196 0.000 1.245 37 I HN 0.495 nan 8.210 nan 0.000 0.434 38 E N 6.724 126.925 120.200 0.002 0.000 2.183 38 E HA 0.638 4.988 4.350 0.000 0.000 0.271 38 E C -0.966 175.645 176.600 0.019 0.000 0.919 38 E CA -0.936 55.520 56.400 0.094 0.000 0.781 38 E CB 2.609 32.508 29.700 0.333 0.000 1.140 38 E HN 0.475 nan 8.360 nan 0.000 0.402 39 R N 0.766 121.168 120.500 -0.163 0.000 2.795 39 R HA 0.796 5.136 4.340 0.000 0.000 0.275 39 R C -0.275 175.668 176.300 -0.596 0.000 0.981 39 R CA -0.897 54.936 56.100 -0.445 0.000 0.917 39 R CB 2.370 32.496 30.300 -0.292 0.000 1.202 39 R HN 0.693 nan 8.270 nan 0.000 0.469 40 G N 0.237 108.421 108.800 -1.026 0.000 2.341 40 G HA2 0.286 4.246 3.960 0.000 0.000 0.299 40 G HA3 0.286 4.246 3.960 0.000 0.000 0.299 40 G C -1.309 173.399 174.900 -0.319 0.000 1.274 40 G CA -0.632 44.151 45.100 -0.528 0.000 0.853 40 G HN 0.609 nan 8.290 nan 0.000 0.493 41 c N 0.305 118.922 118.600 0.027 0.000 2.459 41 c HA 0.898 5.468 4.570 0.000 0.000 0.374 41 c C 1.326 175.582 174.090 0.276 0.000 1.241 41 c CA 1.308 57.701 56.329 0.106 0.000 2.352 41 c CB 0.042 42.596 42.510 0.074 0.000 2.490 41 c HN 2.316 nan 8.230 nan 0.000 0.583 42 G N 0.414 109.338 108.800 0.206 0.000 2.660 42 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 42 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 42 G C -0.626 174.415 174.900 0.234 0.000 1.345 42 G CA -0.039 45.170 45.100 0.183 0.000 0.877 42 G HN 1.399 nan 8.290 nan 0.000 0.549 43 c N 2.923 121.573 118.600 0.083 0.000 3.233 43 c HA 0.643 5.213 4.570 0.000 0.000 0.299 43 c C -1.462 172.571 174.090 -0.096 0.000 1.060 43 c CA -0.402 55.939 56.329 0.020 0.000 1.382 43 c CB -0.418 42.118 42.510 0.043 0.000 1.828 43 c HN 0.899 nan 8.230 nan 0.000 0.530 44 P HA 0.367 nan 4.420 nan 0.000 0.276 44 P C -0.141 177.051 177.300 -0.179 0.000 1.261 44 P CA 0.239 63.194 63.100 -0.241 0.000 0.800 44 P CB 0.779 32.241 31.700 -0.397 0.000 1.066 45 T N -0.120 114.353 114.554 -0.136 0.000 2.904 45 T HA 0.453 4.803 4.350 0.000 0.000 0.290 45 T C 0.294 174.920 174.700 -0.123 0.000 1.018 45 T CA -0.383 61.655 62.100 -0.104 0.000 1.075 45 T CB 0.735 69.555 68.868 -0.080 0.000 0.986 45 T HN 0.473 nan 8.240 nan 0.000 0.523 46 V N -0.983 118.870 119.914 -0.102 0.000 3.130 46 V HA 0.686 4.806 4.120 0.000 0.000 0.310 46 V C -0.757 175.277 176.094 -0.100 0.000 1.158 46 V CA -1.443 60.789 62.300 -0.113 0.000 1.029 46 V CB 1.921 33.687 31.823 -0.095 0.000 1.057 46 V HN 0.576 nan 8.190 nan 0.000 0.436 47 K N 1.284 121.609 120.400 -0.125 0.000 2.219 47 K HA 0.453 4.773 4.320 0.000 0.000 0.258 47 K C -2.559 173.990 176.600 -0.085 0.000 1.008 47 K CA -1.570 54.650 56.287 -0.112 0.000 0.928 47 K CB 0.340 32.750 32.500 -0.149 0.000 0.983 47 K HN 0.550 nan 8.250 nan 0.000 0.484 48 P HA 0.042 nan 4.420 nan 0.000 0.269 48 P C 0.666 177.940 177.300 -0.044 0.000 1.209 48 P CA 0.571 63.645 63.100 -0.044 0.000 0.776 48 P CB 0.483 32.161 31.700 -0.037 0.000 0.876 49 G N 1.436 110.223 108.800 -0.021 0.000 2.241 49 G HA2 -0.185 3.776 3.960 0.000 0.000 0.244 49 G HA3 -0.185 3.776 3.960 0.000 0.000 0.244 49 G C 0.072 174.984 174.900 0.019 0.000 0.998 49 G CA -0.422 44.675 45.100 -0.006 0.000 0.621 49 G HN 0.452 nan 8.290 nan 0.000 0.519 50 I N 1.558 122.128 120.570 -0.000 0.000 2.365 50 I HA 0.335 4.505 4.170 0.000 0.000 0.291 50 I C 0.538 176.695 176.117 0.067 0.000 1.004 50 I CA -0.665 60.663 61.300 0.047 0.000 1.311 50 I CB 1.245 39.222 38.000 -0.039 0.000 1.401 50 I HN 0.065 nan 8.210 nan 0.000 0.491 51 K N 5.698 126.168 120.400 0.115 0.000 2.285 51 K HA 0.414 4.734 4.320 0.000 0.000 0.286 51 K C -0.692 175.968 176.600 0.099 0.000 1.072 51 K CA -0.577 55.763 56.287 0.088 0.000 0.913 51 K CB 1.195 33.744 32.500 0.082 0.000 1.067 51 K HN 0.297 nan 8.250 nan 0.000 0.479 52 L N 1.875 123.141 121.223 0.071 0.000 2.346 52 L HA 0.460 4.800 4.340 0.000 0.000 0.276 52 L C -0.809 176.107 176.870 0.077 0.000 1.006 52 L CA -0.002 54.887 54.840 0.081 0.000 0.817 52 L CB 2.028 44.111 42.059 0.039 0.000 1.272 52 L HN 0.553 nan 8.230 nan 0.000 0.421 53 S N 4.045 119.808 115.700 0.105 0.000 2.541 53 S HA 0.821 5.291 4.470 0.000 0.000 0.280 53 S C -1.247 173.424 174.600 0.119 0.000 1.112 53 S CA -0.477 57.776 58.200 0.088 0.000 0.925 53 S CB 0.979 64.223 63.200 0.073 0.000 1.067 53 S HN 0.814 nan 8.310 nan 0.000 0.479 54 c N 3.134 121.791 118.600 0.095 0.000 2.634 54 c HA 0.919 5.489 4.570 0.000 0.000 0.313 54 c C -0.130 174.005 174.090 0.075 0.000 1.198 54 c CA -0.779 55.614 56.329 0.107 0.000 1.605 54 c CB 0.179 42.746 42.510 0.095 0.000 2.196 54 c HN 1.106 nan 8.230 nan 0.000 0.486 55 c N 1.087 119.729 118.600 0.072 0.000 3.090 55 c HA 0.873 5.443 4.570 0.000 0.000 0.305 55 c C -0.372 173.744 174.090 0.043 0.000 1.292 55 c CA -0.639 55.721 56.329 0.052 0.000 1.482 55 c CB 1.152 43.693 42.510 0.052 0.000 1.897 55 c HN 0.971 nan 8.230 nan 0.000 0.469 56 E N 0.721 120.939 120.200 0.031 0.000 3.105 56 E HA 0.500 4.850 4.350 0.000 0.000 0.219 56 E C 0.028 176.636 176.600 0.013 0.000 1.064 56 E CA -0.055 56.358 56.400 0.022 0.000 1.342 56 E CB 0.092 29.805 29.700 0.021 0.000 1.295 56 E HN 0.942 nan 8.360 nan 0.000 0.438 57 S N -0.926 114.779 115.700 0.009 0.000 2.651 57 S HA 0.446 4.916 4.470 0.000 0.000 0.279 57 S C -0.393 174.196 174.600 -0.019 0.000 1.148 57 S CA -1.186 57.013 58.200 -0.001 0.000 0.837 57 S CB 0.924 64.128 63.200 0.005 0.000 1.138 57 S HN 0.041 nan 8.310 nan 0.000 0.478 58 E N 1.691 121.871 120.200 -0.035 0.000 2.465 58 E HA 0.135 4.485 4.350 0.000 0.000 0.260 58 E C 0.842 177.378 176.600 -0.106 0.000 0.980 58 E CA 0.755 57.110 56.400 -0.074 0.000 0.927 58 E CB 0.485 30.142 29.700 -0.073 0.000 0.934 58 E HN 1.552 nan 8.360 nan 0.000 0.459 59 V N 0.620 120.407 119.914 -0.212 0.000 5.257 59 V HA -0.326 3.794 4.120 0.000 0.000 0.265 59 V C 1.086 177.165 176.094 -0.024 0.000 0.646 59 V CA 1.348 63.411 62.300 -0.395 0.000 0.650 59 V CB -3.105 28.202 31.823 -0.860 0.000 0.424 59 V HN 0.819 nan 8.190 nan 0.000 0.862 60 c N -0.972 117.651 118.600 0.038 0.000 2.539 60 c HA 0.240 4.810 4.570 0.000 0.000 0.268 60 c C 1.767 175.949 174.090 0.153 0.000 1.395 60 c CA 0.400 56.790 56.329 0.100 0.000 1.757 60 c CB -1.306 41.236 42.510 0.052 0.000 1.851 60 c HN 1.006 nan 8.230 nan 0.000 0.545 61 N N 1.686 120.509 118.700 0.205 0.000 2.378 61 N HA 0.052 4.792 4.740 0.000 0.000 0.243 61 N C -0.343 175.277 175.510 0.183 0.000 1.137 61 N CA -0.008 53.141 53.050 0.165 0.000 0.862 61 N CB -0.895 37.633 38.487 0.069 0.000 1.116 61 N HN 0.653 nan 8.380 nan 0.000 0.499 62 N N 0.000 118.816 118.700 0.194 0.000 0.000 62 N HA 0.000 4.740 4.740 0.000 0.000 0.000 62 N CA 0.000 52.979 53.050 -0.118 0.000 0.000 62 N CB 0.000 38.286 38.487 -0.335 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000