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 3ebx_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ PQTTKTcSPG ESScYHKQWS 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 0.000 176.276 176.300 -0.041 0.000 0.893 1 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 1 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 2 I N 3.720 124.249 120.570 -0.069 0.000 2.465 2 I HA 0.573 4.743 4.170 -0.001 0.000 0.291 2 I C -0.528 175.499 176.117 -0.151 0.000 1.014 2 I CA -0.707 60.533 61.300 -0.100 0.000 1.093 2 I CB 2.007 39.936 38.000 -0.119 0.000 1.267 2 I HN 0.588 nan 8.210 nan 0.000 0.431 3 c N 4.527 123.041 118.600 -0.143 0.000 2.779 3 c HA 0.528 5.097 4.570 -0.001 0.000 0.314 3 c C -0.054 173.935 174.090 -0.169 0.000 1.231 3 c CA -0.871 55.357 56.329 -0.168 0.000 1.652 3 c CB 1.670 44.131 42.510 -0.082 0.000 2.198 3 c HN 0.502 nan 8.230 nan 0.000 0.483 4 F N 2.603 122.553 119.950 -0.001 0.000 2.459 4 F HA 0.209 4.737 4.527 0.002 0.000 0.346 4 F C 1.519 177.308 175.800 -0.018 0.000 1.128 4 F CA 0.390 58.425 58.000 0.058 0.000 1.268 4 F CB 0.835 39.922 39.000 0.145 0.000 1.161 4 F HN 0.750 nan 8.300 nan 0.000 0.583 5 N N 0.593 119.458 118.700 0.275 0.000 2.232 5 N HA -0.046 4.693 4.740 -0.001 0.000 0.240 5 N C -0.480 175.074 175.510 0.073 0.000 1.307 5 N CA -0.362 52.730 53.050 0.070 0.000 0.859 5 N CB -0.432 38.080 38.487 0.042 0.000 1.260 5 N HN 0.597 nan 8.380 nan 0.000 0.501 6 H N -0.530 118.545 119.070 0.008 0.000 2.547 6 H HA 0.327 4.882 4.556 -0.002 0.000 0.362 6 H C -0.642 174.635 175.328 -0.084 0.000 1.181 6 H CA -0.367 55.657 56.048 -0.040 0.000 1.376 6 H CB 0.961 30.689 29.762 -0.057 0.000 1.488 6 H HN 0.197 nan 8.280 nan 0.000 0.583 7 Q N 1.618 121.369 119.800 -0.082 0.000 2.235 7 Q HA 0.274 4.613 4.340 -0.001 0.000 0.250 7 Q C -0.036 175.864 176.000 -0.167 0.000 0.909 7 Q CA -0.139 55.565 55.803 -0.165 0.000 0.910 7 Q CB 0.842 29.522 28.738 -0.096 0.000 1.223 7 Q HN 0.948 nan 8.270 nan 0.000 0.432 8 S N 1.845 117.403 115.700 -0.237 0.000 4.108 8 S HA -0.342 4.127 4.470 -0.001 0.000 0.550 8 S C 0.901 175.442 174.600 -0.099 0.000 1.916 8 S CA 1.742 59.831 58.200 -0.184 0.000 4.207 8 S CB -1.727 61.380 63.200 -0.156 0.000 0.522 8 S HN 1.054 nan 8.310 nan 0.000 0.534 9 S N 2.376 118.045 115.700 -0.051 0.000 2.605 9 S HA 0.260 4.729 4.470 -0.001 0.000 0.217 9 S C 0.365 174.971 174.600 0.009 0.000 0.958 9 S CA -0.125 58.067 58.200 -0.015 0.000 0.919 9 S CB -0.152 63.026 63.200 -0.037 0.000 0.780 9 S HN 0.544 nan 8.310 nan 0.000 0.507 10 Q N 1.849 121.674 119.800 0.042 0.000 2.443 10 Q HA 0.313 4.653 4.340 -0.001 0.000 0.232 10 Q C -2.536 173.448 176.000 -0.028 0.000 1.026 10 Q CA -1.964 53.850 55.803 0.019 0.000 0.924 10 Q CB -0.301 28.452 28.738 0.027 0.000 1.256 10 Q HN 0.188 nan 8.270 nan 0.000 0.519 11 P HA -0.134 nan 4.420 nan 0.000 0.265 11 P C -1.024 176.097 177.300 -0.298 0.000 1.187 11 P CA 0.536 63.550 63.100 -0.144 0.000 0.766 11 P CB 0.406 32.058 31.700 -0.080 0.000 0.820 12 Q N 1.101 120.627 119.800 -0.456 0.000 2.337 12 Q HA 0.305 4.645 4.340 -0.001 0.000 0.270 12 Q C 0.308 176.180 176.000 -0.214 0.000 1.002 12 Q CA 0.426 55.801 55.803 -0.714 0.000 0.888 12 Q CB 0.306 28.751 28.738 -0.489 0.000 1.222 12 Q HN 0.499 nan 8.270 nan 0.000 0.400 13 T N -1.406 113.127 114.554 -0.035 0.000 2.903 13 T HA 0.674 5.023 4.350 -0.001 0.000 0.299 13 T C -0.284 174.567 174.700 0.251 0.000 1.093 13 T CA -0.933 61.236 62.100 0.115 0.000 1.002 13 T CB 1.939 70.861 68.868 0.089 0.000 1.127 13 T HN 0.613 nan 8.240 nan 0.000 0.488 14 T N -1.030 113.601 114.554 0.128 0.000 2.916 14 T HA 0.756 5.105 4.350 -0.001 0.000 0.292 14 T C -1.015 173.701 174.700 0.026 0.000 1.064 14 T CA -0.982 61.153 62.100 0.059 0.000 1.011 14 T CB 2.160 70.991 68.868 -0.061 0.000 1.152 14 T HN 0.910 nan 8.240 nan 0.000 0.510 15 K N 0.645 121.042 120.400 -0.004 0.000 2.443 15 K HA 0.498 4.818 4.320 -0.001 0.000 0.252 15 K C -1.106 175.480 176.600 -0.023 0.000 0.933 15 K CA -0.563 55.722 56.287 -0.003 0.000 0.792 15 K CB 2.020 34.526 32.500 0.010 0.000 1.185 15 K HN 0.758 nan 8.250 nan 0.000 0.425 16 T N 3.333 117.878 114.554 -0.015 0.000 2.749 16 T HA 0.202 4.552 4.350 -0.001 0.000 0.295 16 T C 0.128 174.825 174.700 -0.005 0.000 0.936 16 T CA -0.469 61.620 62.100 -0.018 0.000 1.060 16 T CB -0.046 68.814 68.868 -0.015 0.000 0.904 16 T HN 0.570 nan 8.240 nan 0.000 0.500 17 c N 3.092 121.689 118.600 -0.005 0.000 2.633 17 c HA 0.491 5.061 4.570 -0.001 0.000 0.345 17 c C 1.570 175.666 174.090 0.010 0.000 1.384 17 c CA -0.971 55.364 56.329 0.010 0.000 2.418 17 c CB 0.026 42.544 42.510 0.014 0.000 2.425 17 c HN 0.993 nan 8.230 nan 0.000 0.705 18 S N 0.893 116.603 115.700 0.017 0.000 2.614 18 S HA 0.336 4.805 4.470 -0.001 0.000 0.265 18 S C -2.802 171.804 174.600 0.010 0.000 1.303 18 S CA -0.759 57.449 58.200 0.013 0.000 1.000 18 S CB -0.414 62.795 63.200 0.016 0.000 0.935 18 S HN 0.599 nan 8.310 nan 0.000 0.551 19 P HA 0.259 nan 4.420 nan 0.000 0.262 19 P C 1.036 178.340 177.300 0.007 0.000 1.182 19 P CA 1.334 64.437 63.100 0.005 0.000 0.761 19 P CB 0.052 31.755 31.700 0.004 0.000 0.795 20 G N 1.557 110.361 108.800 0.006 0.000 2.179 20 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 20 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 20 G C 0.208 175.115 174.900 0.011 0.000 0.977 20 G CA 0.059 45.163 45.100 0.007 0.000 0.641 20 G HN 0.629 nan 8.290 nan 0.000 0.533 21 E N 1.231 121.439 120.200 0.013 0.000 2.194 21 E HA 0.614 4.963 4.350 -0.001 0.000 0.284 21 E C 1.249 177.860 176.600 0.019 0.000 1.035 21 E CA 0.238 56.650 56.400 0.021 0.000 0.836 21 E CB 0.891 30.607 29.700 0.028 0.000 1.070 21 E HN 0.467 nan 8.360 nan 0.000 0.401 22 S N 1.894 117.607 115.700 0.021 0.000 2.539 22 S HA 0.262 4.731 4.470 -0.001 0.000 0.221 22 S C 0.335 174.950 174.600 0.026 0.000 0.987 22 S CA -0.432 57.778 58.200 0.018 0.000 0.929 22 S CB 0.321 63.530 63.200 0.015 0.000 0.832 22 S HN 0.219 nan 8.310 nan 0.000 0.492 23 S N 0.473 116.198 115.700 0.042 0.000 2.681 23 S HA 0.758 5.227 4.470 -0.001 0.000 0.299 23 S C -0.435 174.212 174.600 0.078 0.000 1.113 23 S CA -0.609 57.627 58.200 0.060 0.000 1.013 23 S CB 1.334 64.581 63.200 0.078 0.000 1.076 23 S HN 0.532 nan 8.310 nan 0.000 0.534 24 c N 1.452 120.105 118.600 0.088 0.000 2.848 24 c HA 0.866 5.435 4.570 -0.001 0.000 0.317 24 c C -1.101 173.087 174.090 0.164 0.000 1.260 24 c CA -0.934 55.441 56.329 0.077 0.000 1.656 24 c CB 0.742 43.262 42.510 0.017 0.000 2.174 24 c HN 0.972 nan 8.230 nan 0.000 0.479 25 Y N -0.898 119.452 120.300 0.083 0.000 2.609 25 Y HA 0.769 5.318 4.550 -0.002 0.000 0.342 25 Y C -0.800 175.191 175.900 0.151 0.000 1.058 25 Y CA -1.055 57.107 58.100 0.105 0.000 1.055 25 Y CB 0.993 39.502 38.460 0.081 0.000 1.292 25 Y HN 0.839 nan 8.280 nan 0.000 0.476 26 H N 1.576 120.776 119.070 0.217 0.000 2.924 26 H HA 0.542 5.097 4.556 -0.002 0.000 0.333 26 H C -1.670 173.808 175.328 0.251 0.000 0.979 26 H CA -0.805 55.320 56.048 0.129 0.000 1.326 26 H CB 1.132 30.923 29.762 0.048 0.000 1.600 26 H HN 0.737 nan 8.280 nan 0.000 0.520 27 K N 4.131 124.736 120.400 0.343 0.000 2.259 27 K HA 0.264 4.583 4.320 -0.001 0.000 0.252 27 K C -1.150 175.611 176.600 0.268 0.000 0.936 27 K CA -0.891 55.623 56.287 0.377 0.000 0.810 27 K CB 2.473 35.238 32.500 0.442 0.000 1.143 27 K HN 0.667 nan 8.250 nan 0.000 0.427 28 Q N 2.987 122.993 119.800 0.342 0.000 2.345 28 Q HA 0.514 4.853 4.340 -0.001 0.000 0.275 28 Q C -1.970 174.244 176.000 0.356 0.000 1.063 28 Q CA -0.795 55.124 55.803 0.193 0.000 0.819 28 Q CB 1.705 30.553 28.738 0.182 0.000 1.356 28 Q HN 0.690 nan 8.270 nan 0.000 0.418 29 W N 0.556 121.860 121.300 0.006 0.000 2.937 29 W HA 0.738 5.396 4.660 -0.002 0.000 0.360 29 W C -1.966 174.547 176.519 -0.011 0.000 1.215 29 W CA -0.728 56.619 57.345 0.003 0.000 1.183 29 W CB 0.700 30.160 29.460 0.001 0.000 1.458 29 W HN 0.406 nan 8.180 nan 0.000 0.574 30 S N 1.579 117.370 115.700 0.152 0.000 2.503 30 S HA 0.602 5.071 4.470 -0.001 0.000 0.301 30 S C -0.993 173.713 174.600 0.176 0.000 1.087 30 S CA -0.529 57.686 58.200 0.025 0.000 1.042 30 S CB 1.495 64.725 63.200 0.051 0.000 1.043 30 S HN 0.524 nan 8.310 nan 0.000 0.489 31 D N -0.022 120.400 120.400 0.037 0.000 2.732 31 D HA 0.294 4.933 4.640 -0.001 0.000 0.292 31 D C 0.684 176.984 176.300 0.000 0.000 1.135 31 D CA -1.004 53.042 54.000 0.077 0.000 1.071 31 D CB -0.295 40.545 40.800 0.068 0.000 1.457 31 D HN 0.399 nan 8.370 nan 0.000 0.547 32 F N -0.524 119.460 119.950 0.058 0.000 2.408 32 F HA 0.156 4.683 4.527 -0.001 0.000 0.300 32 F C 1.720 177.529 175.800 0.016 0.000 1.090 32 F CA 0.504 58.523 58.000 0.032 0.000 1.427 32 F CB -0.398 38.621 39.000 0.032 0.000 1.070 32 F HN 0.076 nan 8.300 nan 0.000 0.549 33 R N 0.803 120.993 120.500 -0.516 0.000 2.173 33 R HA 0.467 4.806 4.340 -0.001 0.000 0.208 33 R C 1.062 177.257 176.300 -0.175 0.000 1.035 33 R CA 0.530 56.432 56.100 -0.330 0.000 1.004 33 R CB -0.108 29.930 30.300 -0.436 0.000 0.917 33 R HN 0.534 nan 8.270 nan 0.000 0.462 34 G N -0.617 108.076 108.800 -0.178 0.000 2.356 34 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.266 34 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.266 34 G C -1.302 173.488 174.900 -0.184 0.000 1.312 34 G CA -0.910 44.107 45.100 -0.139 0.000 0.922 34 G HN -0.058 nan 8.290 nan 0.000 0.480 35 T N 0.864 115.307 114.554 -0.185 0.000 2.767 35 T HA 0.650 4.999 4.350 -0.001 0.000 0.284 35 T C -0.072 174.423 174.700 -0.341 0.000 0.973 35 T CA 0.132 62.093 62.100 -0.231 0.000 0.996 35 T CB 0.886 69.669 68.868 -0.141 0.000 0.927 35 T HN 0.488 nan 8.240 nan 0.000 0.456 36 I N 3.533 123.760 120.570 -0.571 0.000 2.441 36 I HA 0.522 4.691 4.170 -0.001 0.000 0.295 36 I C -0.398 175.334 176.117 -0.643 0.000 0.994 36 I CA -0.743 60.133 61.300 -0.706 0.000 1.144 36 I CB 1.733 38.991 38.000 -1.237 0.000 1.314 36 I HN 0.474 nan 8.210 nan 0.000 0.445 37 I N 5.197 125.488 120.570 -0.465 0.000 2.436 37 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 37 I C -0.448 175.457 176.117 -0.353 0.000 1.010 37 I CA -0.446 60.601 61.300 -0.420 0.000 1.098 37 I CB 1.531 39.260 38.000 -0.450 0.000 1.266 37 I HN 0.548 nan 8.210 nan 0.000 0.434 38 E N 6.303 126.375 120.200 -0.213 0.000 2.212 38 E HA 0.625 4.975 4.350 -0.001 0.000 0.268 38 E C -1.007 175.522 176.600 -0.118 0.000 0.902 38 E CA -0.961 55.408 56.400 -0.051 0.000 0.779 38 E CB 2.628 32.476 29.700 0.248 0.000 1.172 38 E HN 0.451 nan 8.360 nan 0.000 0.409 39 R N 0.642 120.995 120.500 -0.246 0.000 2.744 39 R HA 0.771 5.110 4.340 -0.001 0.000 0.279 39 R C -0.360 175.549 176.300 -0.653 0.000 0.977 39 R CA -0.824 54.973 56.100 -0.504 0.000 0.906 39 R CB 2.328 32.425 30.300 -0.338 0.000 1.197 39 R HN 0.680 nan 8.270 nan 0.000 0.463 40 G N 0.349 108.467 108.800 -1.138 0.000 2.427 40 G HA2 0.292 4.251 3.960 -0.001 0.000 0.306 40 G HA3 0.292 4.251 3.960 -0.001 0.000 0.306 40 G C -1.304 173.397 174.900 -0.332 0.000 1.280 40 G CA -0.568 44.200 45.100 -0.555 0.000 0.837 40 G HN 0.606 nan 8.290 nan 0.000 0.482 41 c N 0.298 118.919 118.600 0.034 0.000 2.459 41 c HA 0.896 5.465 4.570 -0.001 0.000 0.374 41 c C 1.232 175.497 174.090 0.292 0.000 1.241 41 c CA 1.296 57.696 56.329 0.118 0.000 2.352 41 c CB 0.012 42.571 42.510 0.082 0.000 2.490 41 c HN 2.255 nan 8.230 nan 0.000 0.583 42 G N 0.595 109.527 108.800 0.219 0.000 2.660 42 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.247 42 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.247 42 G C -0.726 174.314 174.900 0.233 0.000 1.328 42 G CA -0.097 45.113 45.100 0.183 0.000 0.884 42 G HN 1.295 nan 8.290 nan 0.000 0.531 43 c N 3.112 121.768 118.600 0.094 0.000 2.801 43 c HA 0.679 5.249 4.570 -0.001 0.000 0.296 43 c C -1.618 172.436 174.090 -0.060 0.000 1.054 43 c CA -0.932 55.424 56.329 0.045 0.000 1.442 43 c CB -0.210 42.333 42.510 0.055 0.000 1.860 43 c HN 0.825 nan 8.230 nan 0.000 0.459 44 P HA 0.243 nan 4.420 nan 0.000 0.272 44 P C 0.006 177.227 177.300 -0.131 0.000 1.230 44 P CA 0.375 63.353 63.100 -0.203 0.000 0.788 44 P CB 0.594 32.074 31.700 -0.366 0.000 0.949 45 T N 0.431 114.924 114.554 -0.102 0.000 2.899 45 T HA 0.108 4.457 4.350 -0.001 0.000 0.295 45 T C 0.389 175.042 174.700 -0.079 0.000 1.033 45 T CA -0.405 61.652 62.100 -0.071 0.000 1.084 45 T CB 0.710 69.545 68.868 -0.056 0.000 0.979 45 T HN 0.333 nan 8.240 nan 0.000 0.532 46 V N 3.043 122.924 119.914 -0.054 0.000 2.694 46 V HA 0.200 4.319 4.120 -0.001 0.000 0.306 46 V C -0.330 175.728 176.094 -0.060 0.000 1.054 46 V CA 0.473 62.745 62.300 -0.048 0.000 1.161 46 V CB -0.028 31.779 31.823 -0.026 0.000 0.916 46 V HN 0.803 nan 8.190 nan 0.000 0.490 47 K N 7.587 127.944 120.400 -0.071 0.000 2.541 47 K HA 0.463 4.782 4.320 -0.001 0.000 0.250 47 K C -2.803 173.751 176.600 -0.076 0.000 0.950 47 K CA -1.823 54.412 56.287 -0.087 0.000 0.805 47 K CB 1.857 34.279 32.500 -0.131 0.000 1.166 47 K HN 0.409 nan 8.250 nan 0.000 0.430 48 P HA -0.166 nan 4.420 nan 0.000 0.263 48 P C 0.717 177.991 177.300 -0.044 0.000 1.168 48 P CA 1.246 64.322 63.100 -0.040 0.000 0.759 48 P CB 0.323 32.003 31.700 -0.034 0.000 0.782 49 G N 2.233 111.026 108.800 -0.011 0.000 2.143 49 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.248 49 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.248 49 G C -0.051 174.876 174.900 0.045 0.000 0.991 49 G CA -0.148 44.962 45.100 0.017 0.000 0.689 49 G HN 0.551 nan 8.290 nan 0.000 0.522 50 I N -0.126 120.462 120.570 0.030 0.000 2.534 50 I HA 0.305 4.474 4.170 -0.001 0.000 0.288 50 I C 0.059 176.239 176.117 0.104 0.000 1.077 50 I CA -0.918 60.437 61.300 0.092 0.000 1.051 50 I CB 1.940 39.919 38.000 -0.036 0.000 1.234 50 I HN -0.092 nan 8.210 nan 0.000 0.425 51 K N 5.520 126.015 120.400 0.158 0.000 2.297 51 K HA 0.495 4.814 4.320 -0.001 0.000 0.286 51 K C -0.970 175.730 176.600 0.167 0.000 1.053 51 K CA -0.485 55.883 56.287 0.134 0.000 0.940 51 K CB 1.494 34.073 32.500 0.131 0.000 1.019 51 K HN 0.294 nan 8.250 nan 0.000 0.475 52 L N 1.455 122.752 121.223 0.123 0.000 2.386 52 L HA 0.436 4.775 4.340 -0.001 0.000 0.271 52 L C -1.049 175.892 176.870 0.119 0.000 0.993 52 L CA -0.069 54.857 54.840 0.144 0.000 0.819 52 L CB 2.275 44.380 42.059 0.077 0.000 1.294 52 L HN 0.524 nan 8.230 nan 0.000 0.414 53 S N 4.015 119.807 115.700 0.154 0.000 2.647 53 S HA 0.734 5.203 4.470 -0.001 0.000 0.300 53 S C -1.107 173.579 174.600 0.143 0.000 1.129 53 S CA -0.466 57.792 58.200 0.097 0.000 1.029 53 S CB 0.570 63.779 63.200 0.014 0.000 1.007 53 S HN 0.801 nan 8.310 nan 0.000 0.484 54 c N 3.878 122.543 118.600 0.108 0.000 2.454 54 c HA 0.926 5.496 4.570 -0.001 0.000 0.336 54 c C 0.202 174.339 174.090 0.079 0.000 1.189 54 c CA -0.760 55.641 56.329 0.120 0.000 1.877 54 c CB -0.060 42.512 42.510 0.103 0.000 2.348 54 c HN 1.060 nan 8.230 nan 0.000 0.508 55 c N 0.435 119.082 118.600 0.078 0.000 3.173 55 c HA 0.753 5.323 4.570 -0.001 0.000 0.310 55 c C -0.657 173.461 174.090 0.046 0.000 1.306 55 c CA -0.634 55.726 56.329 0.052 0.000 1.426 55 c CB 1.056 43.595 42.510 0.048 0.000 1.800 55 c HN 0.926 nan 8.230 nan 0.000 0.470 56 E N 1.199 121.418 120.200 0.031 0.000 3.846 56 E HA 0.442 4.792 4.350 -0.001 0.000 0.216 56 E C -0.565 176.043 176.600 0.013 0.000 1.092 56 E CA 0.074 56.488 56.400 0.023 0.000 1.370 56 E CB 0.997 30.710 29.700 0.021 0.000 1.227 56 E HN 0.731 nan 8.360 nan 0.000 0.442 57 S N 0.221 115.926 115.700 0.009 0.000 2.618 57 S HA 0.281 4.750 4.470 -0.001 0.000 0.277 57 S C -0.553 174.035 174.600 -0.020 0.000 1.138 57 S CA -1.127 57.071 58.200 -0.002 0.000 0.844 57 S CB 1.694 64.896 63.200 0.003 0.000 1.127 57 S HN 0.103 nan 8.310 nan 0.000 0.474 58 E N 2.112 122.290 120.200 -0.036 0.000 2.465 58 E HA 0.087 4.436 4.350 -0.001 0.000 0.260 58 E C 0.682 177.216 176.600 -0.109 0.000 0.980 58 E CA 0.364 56.719 56.400 -0.074 0.000 0.927 58 E CB 0.216 29.872 29.700 -0.073 0.000 0.934 58 E HN 1.103 nan 8.360 nan 0.000 0.459 59 V N 0.785 120.571 119.914 -0.212 0.000 5.257 59 V HA -0.332 3.787 4.120 -0.001 0.000 0.265 59 V C 1.145 177.196 176.094 -0.073 0.000 0.646 59 V CA 1.316 63.381 62.300 -0.392 0.000 0.650 59 V CB -3.128 28.212 31.823 -0.805 0.000 0.424 59 V HN 0.812 nan 8.190 nan 0.000 0.862 60 c N -0.907 117.697 118.600 0.007 0.000 2.539 60 c HA 0.215 4.785 4.570 -0.001 0.000 0.268 60 c C 1.923 176.101 174.090 0.147 0.000 1.395 60 c CA 0.476 56.854 56.329 0.081 0.000 1.757 60 c CB -1.218 41.318 42.510 0.043 0.000 1.851 60 c HN 1.002 nan 8.230 nan 0.000 0.545 61 N N 1.712 120.534 118.700 0.204 0.000 2.322 61 N HA 0.022 4.762 4.740 -0.001 0.000 0.216 61 N C -0.212 175.480 175.510 0.303 0.000 1.144 61 N CA 0.029 53.213 53.050 0.224 0.000 0.830 61 N CB -0.931 37.635 38.487 0.132 0.000 1.034 61 N HN 0.754 nan 8.380 nan 0.000 0.484 62 N N 0.000 118.913 118.700 0.354 0.000 0.000 62 N HA 0.000 4.739 4.740 -0.001 0.000 0.000 62 N CA 0.000 53.094 53.050 0.073 0.000 0.000 62 N CB 0.000 38.363 38.487 -0.206 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000