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 1qke_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ 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 0.000 176.273 176.300 -0.045 0.000 0.893 1 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 1 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 2 I N 3.810 124.336 120.570 -0.074 0.000 2.465 2 I HA 0.569 4.738 4.170 -0.002 0.000 0.291 2 I C -0.504 175.519 176.117 -0.158 0.000 1.014 2 I CA -0.865 60.369 61.300 -0.111 0.000 1.093 2 I CB 2.013 39.934 38.000 -0.132 0.000 1.267 2 I HN 0.594 nan 8.210 nan 0.000 0.431 3 c N 4.597 123.101 118.600 -0.159 0.000 2.779 3 c HA 0.554 5.123 4.570 -0.002 0.000 0.314 3 c C -0.096 173.881 174.090 -0.188 0.000 1.231 3 c CA -0.719 55.508 56.329 -0.170 0.000 1.652 3 c CB 1.735 44.191 42.510 -0.090 0.000 2.198 3 c HN 0.461 nan 8.230 nan 0.000 0.483 4 F N 2.741 122.682 119.950 -0.015 0.000 2.450 4 F HA 0.262 4.790 4.527 0.002 0.000 0.339 4 F C 1.494 177.286 175.800 -0.013 0.000 1.146 4 F CA 0.433 58.463 58.000 0.050 0.000 1.267 4 F CB 0.747 39.833 39.000 0.143 0.000 1.178 4 F HN 0.729 nan 8.300 nan 0.000 0.585 5 N N 0.111 118.982 118.700 0.286 0.000 2.142 5 N HA -0.046 4.693 4.740 -0.002 0.000 0.233 5 N C -0.498 175.076 175.510 0.107 0.000 1.335 5 N CA -0.322 52.784 53.050 0.093 0.000 0.837 5 N CB -0.509 38.006 38.487 0.047 0.000 1.238 5 N HN 0.613 nan 8.380 nan 0.000 0.501 6 H N -0.449 118.649 119.070 0.046 0.000 2.547 6 H HA 0.349 4.904 4.556 -0.002 0.000 0.362 6 H C -0.626 174.687 175.328 -0.025 0.000 1.181 6 H CA -0.368 55.684 56.048 0.007 0.000 1.376 6 H CB 0.885 30.644 29.762 -0.004 0.000 1.488 6 H HN 0.189 nan 8.280 nan 0.000 0.583 7 Q N 1.505 121.269 119.800 -0.061 0.000 2.243 7 Q HA 0.276 4.615 4.340 -0.002 0.000 0.252 7 Q C -0.029 175.888 176.000 -0.140 0.000 0.909 7 Q CA -0.126 55.598 55.803 -0.132 0.000 0.922 7 Q CB 0.795 29.493 28.738 -0.067 0.000 1.215 7 Q HN 0.931 nan 8.270 nan 0.000 0.427 8 S N 1.824 117.408 115.700 -0.195 0.000 4.108 8 S HA -0.317 4.152 4.470 -0.002 0.000 0.550 8 S C 0.726 175.277 174.600 -0.081 0.000 1.916 8 S CA 1.708 59.818 58.200 -0.151 0.000 4.207 8 S CB -1.600 61.521 63.200 -0.132 0.000 0.522 8 S HN 1.017 nan 8.310 nan 0.000 0.534 9 S N 2.032 117.711 115.700 -0.034 0.000 2.572 9 S HA 0.322 4.791 4.470 -0.002 0.000 0.228 9 S C 0.276 174.895 174.600 0.032 0.000 0.963 9 S CA -0.269 57.932 58.200 0.002 0.000 0.939 9 S CB 0.012 63.194 63.200 -0.030 0.000 0.804 9 S HN 0.540 nan 8.310 nan 0.000 0.480 10 Q N 2.142 121.984 119.800 0.071 0.000 2.535 10 Q HA 0.285 4.624 4.340 -0.002 0.000 0.228 10 Q C -2.476 173.540 176.000 0.026 0.000 1.062 10 Q CA -1.831 54.004 55.803 0.052 0.000 0.967 10 Q CB -0.348 28.426 28.738 0.059 0.000 1.273 10 Q HN 0.184 nan 8.270 nan 0.000 0.554 11 P HA -0.096 nan 4.420 nan 0.000 0.265 11 P C -1.053 176.091 177.300 -0.260 0.000 1.193 11 P CA 0.422 63.451 63.100 -0.118 0.000 0.765 11 P CB 0.362 32.022 31.700 -0.066 0.000 0.823 12 Q N 1.127 120.655 119.800 -0.453 0.000 2.300 12 Q HA 0.273 4.612 4.340 -0.002 0.000 0.280 12 Q C 0.484 176.367 176.000 -0.194 0.000 1.033 12 Q CA 0.511 55.899 55.803 -0.692 0.000 0.903 12 Q CB 0.027 28.510 28.738 -0.426 0.000 1.195 12 Q HN 0.524 nan 8.270 nan 0.000 0.386 13 T N -1.316 113.229 114.554 -0.015 0.000 2.896 13 T HA 0.701 5.050 4.350 -0.002 0.000 0.297 13 T C -0.288 174.537 174.700 0.208 0.000 1.108 13 T CA -0.903 61.260 62.100 0.106 0.000 1.004 13 T CB 2.011 70.934 68.868 0.093 0.000 1.159 13 T HN 0.620 nan 8.240 nan 0.000 0.499 14 T N -1.162 113.438 114.554 0.076 0.000 2.916 14 T HA 0.788 5.137 4.350 -0.002 0.000 0.292 14 T C -1.071 173.621 174.700 -0.014 0.000 1.064 14 T CA -0.973 61.120 62.100 -0.012 0.000 1.011 14 T CB 2.222 70.998 68.868 -0.153 0.000 1.152 14 T HN 0.987 nan 8.240 nan 0.000 0.510 15 K N 0.315 120.690 120.400 -0.041 0.000 2.498 15 K HA 0.536 4.855 4.320 -0.002 0.000 0.254 15 K C -1.228 175.347 176.600 -0.041 0.000 0.933 15 K CA -0.552 55.721 56.287 -0.024 0.000 0.806 15 K CB 2.280 34.778 32.500 -0.004 0.000 1.301 15 K HN 0.724 nan 8.250 nan 0.000 0.432 16 T N 3.092 117.629 114.554 -0.028 0.000 2.743 16 T HA 0.250 4.599 4.350 -0.002 0.000 0.293 16 T C -0.037 174.655 174.700 -0.013 0.000 0.945 16 T CA -0.462 61.621 62.100 -0.029 0.000 1.030 16 T CB 0.042 68.896 68.868 -0.024 0.000 0.912 16 T HN 0.586 nan 8.240 nan 0.000 0.483 17 c N 2.673 121.266 118.600 -0.012 0.000 2.553 17 c HA 0.416 4.985 4.570 -0.002 0.000 0.345 17 c C 1.411 175.504 174.090 0.005 0.000 1.369 17 c CA -0.850 55.481 56.329 0.003 0.000 2.447 17 c CB 0.156 42.671 42.510 0.008 0.000 2.358 17 c HN 0.871 nan 8.230 nan 0.000 0.676 18 S N 2.084 117.791 115.700 0.013 0.000 2.584 18 S HA 0.232 4.701 4.470 -0.002 0.000 0.270 18 S C -2.373 172.231 174.600 0.008 0.000 1.346 18 S CA -0.329 57.877 58.200 0.011 0.000 1.018 18 S CB -0.238 62.971 63.200 0.015 0.000 0.899 18 S HN 0.596 nan 8.310 nan 0.000 0.542 19 P HA 0.225 nan 4.420 nan 0.000 0.265 19 P C 0.984 178.287 177.300 0.005 0.000 1.193 19 P CA 0.704 63.806 63.100 0.003 0.000 0.765 19 P CB 0.098 31.800 31.700 0.002 0.000 0.823 20 G N 1.351 110.154 108.800 0.005 0.000 2.225 20 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.254 20 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.254 20 G C 0.238 175.143 174.900 0.010 0.000 0.988 20 G CA 0.172 45.275 45.100 0.006 0.000 0.625 20 G HN 0.670 nan 8.290 nan 0.000 0.527 21 E N 1.467 121.674 120.200 0.012 0.000 2.257 21 E HA 0.573 4.922 4.350 -0.002 0.000 0.278 21 E C 1.307 177.917 176.600 0.017 0.000 1.049 21 E CA 0.466 56.878 56.400 0.019 0.000 0.876 21 E CB 0.830 30.545 29.700 0.025 0.000 1.035 21 E HN 0.526 nan 8.360 nan 0.000 0.419 22 S N 2.028 117.741 115.700 0.020 0.000 2.523 22 S HA 0.213 4.682 4.470 -0.002 0.000 0.217 22 S C 0.694 175.309 174.600 0.025 0.000 0.996 22 S CA -0.340 57.870 58.200 0.017 0.000 0.921 22 S CB 0.345 63.554 63.200 0.015 0.000 0.829 22 S HN 0.235 nan 8.310 nan 0.000 0.495 23 S N -0.099 115.625 115.700 0.040 0.000 2.638 23 S HA 0.757 5.226 4.470 -0.002 0.000 0.298 23 S C -0.608 174.034 174.600 0.070 0.000 1.111 23 S CA -0.523 57.711 58.200 0.057 0.000 1.027 23 S CB 1.087 64.332 63.200 0.076 0.000 1.064 23 S HN 0.561 nan 8.310 nan 0.000 0.525 24 c N 2.221 120.866 118.600 0.075 0.000 2.848 24 c HA 0.859 5.428 4.570 -0.002 0.000 0.317 24 c C -1.212 172.954 174.090 0.127 0.000 1.260 24 c CA -0.833 55.528 56.329 0.052 0.000 1.656 24 c CB 0.744 43.255 42.510 0.003 0.000 2.174 24 c HN 0.931 nan 8.230 nan 0.000 0.479 25 Y N 0.011 120.341 120.300 0.050 0.000 2.615 25 Y HA 0.692 5.240 4.550 -0.002 0.000 0.341 25 Y C -1.022 174.909 175.900 0.052 0.000 1.089 25 Y CA -1.103 57.026 58.100 0.048 0.000 1.049 25 Y CB 1.201 39.686 38.460 0.043 0.000 1.296 25 Y HN 0.598 nan 8.280 nan 0.000 0.470 26 N N 2.454 121.309 118.700 0.259 0.000 2.410 26 N HA 0.314 5.053 4.740 -0.002 0.000 0.287 26 N C -1.946 173.735 175.510 0.285 0.000 1.044 26 N CA -0.516 52.636 53.050 0.169 0.000 0.881 26 N CB 1.862 40.389 38.487 0.066 0.000 1.405 26 N HN 0.802 nan 8.380 nan 0.000 0.490 27 K N 2.131 122.731 120.400 0.335 0.000 2.270 27 K HA 0.302 4.621 4.320 -0.002 0.000 0.255 27 K C -0.962 175.812 176.600 0.291 0.000 0.936 27 K CA -0.567 55.917 56.287 0.329 0.000 0.809 27 K CB 2.437 35.192 32.500 0.424 0.000 1.131 27 K HN 0.554 nan 8.250 nan 0.000 0.427 28 Q N 3.457 123.425 119.800 0.281 0.000 2.359 28 Q HA 0.508 4.847 4.340 -0.002 0.000 0.274 28 Q C -1.941 174.256 176.000 0.327 0.000 1.074 28 Q CA -0.804 55.102 55.803 0.171 0.000 0.810 28 Q CB 1.682 30.452 28.738 0.053 0.000 1.342 28 Q HN 0.698 nan 8.270 nan 0.000 0.427 29 W N 0.757 122.056 121.300 -0.001 0.000 3.005 29 W HA 0.745 5.404 4.660 -0.003 0.000 0.343 29 W C -1.892 174.622 176.519 -0.009 0.000 1.243 29 W CA -0.766 56.578 57.345 -0.002 0.000 1.186 29 W CB 0.791 30.252 29.460 0.002 0.000 1.453 29 W HN 0.403 nan 8.180 nan 0.000 0.575 30 S N 1.440 117.243 115.700 0.173 0.000 2.537 30 S HA 0.621 5.089 4.470 -0.002 0.000 0.301 30 S C -0.924 173.785 174.600 0.182 0.000 1.092 30 S CA -0.503 57.715 58.200 0.031 0.000 1.048 30 S CB 1.502 64.728 63.200 0.042 0.000 1.053 30 S HN 0.537 nan 8.310 nan 0.000 0.501 31 D N -0.233 120.203 120.400 0.059 0.000 2.781 31 D HA 0.279 4.918 4.640 -0.002 0.000 0.295 31 D C 0.599 176.939 176.300 0.065 0.000 1.143 31 D CA -0.921 53.164 54.000 0.142 0.000 1.076 31 D CB -0.365 40.566 40.800 0.219 0.000 1.444 31 D HN 0.399 nan 8.370 nan 0.000 0.567 32 F N -0.696 119.291 119.950 0.063 0.000 2.494 32 F HA 0.223 4.749 4.527 -0.002 0.000 0.298 32 F C 1.630 177.441 175.800 0.019 0.000 1.106 32 F CA 0.511 58.533 58.000 0.036 0.000 1.452 32 F CB -0.264 38.757 39.000 0.035 0.000 1.085 32 F HN 0.077 nan 8.300 nan 0.000 0.569 33 R N 0.525 120.669 120.500 -0.593 0.000 2.237 33 R HA 0.482 4.821 4.340 -0.002 0.000 0.195 33 R C 0.867 177.031 176.300 -0.227 0.000 0.956 33 R CA 0.469 56.302 56.100 -0.445 0.000 1.029 33 R CB 0.409 30.356 30.300 -0.588 0.000 0.972 33 R HN 0.525 nan 8.270 nan 0.000 0.493 34 G N -0.360 108.321 108.800 -0.198 0.000 2.350 34 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.276 34 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.276 34 G C -1.274 173.515 174.900 -0.185 0.000 1.313 34 G CA -0.904 44.104 45.100 -0.153 0.000 0.903 34 G HN -0.072 nan 8.290 nan 0.000 0.490 35 T N 1.118 115.562 114.554 -0.184 0.000 2.767 35 T HA 0.636 4.985 4.350 -0.002 0.000 0.288 35 T C 0.175 174.678 174.700 -0.328 0.000 0.963 35 T CA 0.098 62.061 62.100 -0.227 0.000 1.019 35 T CB 0.683 69.461 68.868 -0.149 0.000 0.923 35 T HN 0.472 nan 8.240 nan 0.000 0.468 36 I N 3.715 123.961 120.570 -0.541 0.000 2.441 36 I HA 0.515 4.684 4.170 -0.002 0.000 0.295 36 I C -0.472 175.295 176.117 -0.583 0.000 0.994 36 I CA -0.967 59.928 61.300 -0.674 0.000 1.144 36 I CB 1.866 39.138 38.000 -1.213 0.000 1.314 36 I HN 0.450 nan 8.210 nan 0.000 0.445 37 I N 5.377 125.721 120.570 -0.376 0.000 2.410 37 I HA 0.302 4.471 4.170 -0.002 0.000 0.286 37 I C -0.345 175.668 176.117 -0.173 0.000 1.009 37 I CA -0.419 60.745 61.300 -0.225 0.000 1.111 37 I CB 1.576 39.471 38.000 -0.174 0.000 1.262 37 I HN 0.516 nan 8.210 nan 0.000 0.443 38 E N 6.665 126.853 120.200 -0.020 0.000 2.191 38 E HA 0.606 4.955 4.350 -0.002 0.000 0.274 38 E C -0.881 175.748 176.600 0.049 0.000 0.948 38 E CA -0.879 55.571 56.400 0.084 0.000 0.802 38 E CB 2.495 32.401 29.700 0.343 0.000 1.137 38 E HN 0.466 nan 8.360 nan 0.000 0.397 39 R N 0.575 120.994 120.500 -0.135 0.000 2.744 39 R HA 0.770 5.109 4.340 -0.002 0.000 0.279 39 R C -0.231 175.723 176.300 -0.578 0.000 0.977 39 R CA -0.866 54.990 56.100 -0.407 0.000 0.906 39 R CB 2.307 32.443 30.300 -0.274 0.000 1.197 39 R HN 0.672 nan 8.270 nan 0.000 0.463 40 G N 0.321 108.470 108.800 -1.086 0.000 2.428 40 G HA2 0.306 4.265 3.960 -0.002 0.000 0.304 40 G HA3 0.306 4.265 3.960 -0.002 0.000 0.304 40 G C -1.337 173.319 174.900 -0.406 0.000 1.303 40 G CA -0.579 44.154 45.100 -0.611 0.000 0.825 40 G HN 0.603 nan 8.290 nan 0.000 0.484 41 c N 0.283 118.872 118.600 -0.017 0.000 2.466 41 c HA 0.902 5.471 4.570 -0.002 0.000 0.379 41 c C 1.197 175.441 174.090 0.256 0.000 1.251 41 c CA 1.319 57.697 56.329 0.082 0.000 2.263 41 c CB -0.011 42.538 42.510 0.065 0.000 2.511 41 c HN 2.233 nan 8.230 nan 0.000 0.573 42 G N 0.839 109.761 108.800 0.202 0.000 2.685 42 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.387 42 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.387 42 G C -0.749 174.298 174.900 0.245 0.000 1.324 42 G CA -0.095 45.119 45.100 0.191 0.000 0.878 42 G HN 1.283 nan 8.290 nan 0.000 0.527 43 c N 2.883 121.545 118.600 0.103 0.000 2.978 43 c HA 0.679 5.248 4.570 -0.002 0.000 0.274 43 c C -1.493 172.561 174.090 -0.060 0.000 1.087 43 c CA -0.935 55.420 56.329 0.044 0.000 1.453 43 c CB -0.648 41.893 42.510 0.051 0.000 1.838 43 c HN 0.850 nan 8.230 nan 0.000 0.470 44 P HA 0.254 nan 4.420 nan 0.000 0.271 44 P C 0.114 177.331 177.300 -0.139 0.000 1.244 44 P CA 0.259 63.237 63.100 -0.204 0.000 0.793 44 P CB 0.431 31.913 31.700 -0.363 0.000 0.984 45 T N 0.165 114.651 114.554 -0.113 0.000 2.918 45 T HA 0.225 4.574 4.350 -0.002 0.000 0.302 45 T C 0.293 174.939 174.700 -0.089 0.000 1.045 45 T CA -0.513 61.538 62.100 -0.082 0.000 1.114 45 T CB 0.215 69.042 68.868 -0.069 0.000 0.965 45 T HN 0.382 nan 8.240 nan 0.000 0.540 46 V N 1.654 121.530 119.914 -0.064 0.000 2.479 46 V HA 0.400 4.518 4.120 -0.002 0.000 0.281 46 V C 0.029 176.083 176.094 -0.066 0.000 1.031 46 V CA -0.325 61.940 62.300 -0.058 0.000 1.038 46 V CB -0.212 31.590 31.823 -0.034 0.000 0.981 46 V HN 0.668 nan 8.190 nan 0.000 0.478 47 K N 5.815 126.165 120.400 -0.083 0.000 2.138 47 K HA 0.575 4.894 4.320 -0.002 0.000 0.263 47 K C -2.567 173.989 176.600 -0.074 0.000 0.965 47 K CA -1.875 54.356 56.287 -0.094 0.000 0.868 47 K CB 1.593 34.008 32.500 -0.143 0.000 1.083 47 K HN 0.556 nan 8.250 nan 0.000 0.443 48 P HA 0.010 nan 4.420 nan 0.000 0.265 48 P C 0.548 177.825 177.300 -0.039 0.000 1.193 48 P CA 0.530 63.605 63.100 -0.041 0.000 0.765 48 P CB 0.659 32.339 31.700 -0.034 0.000 0.823 49 G N 2.267 111.059 108.800 -0.012 0.000 2.205 49 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.261 49 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.261 49 G C 0.125 175.048 174.900 0.037 0.000 0.980 49 G CA -0.280 44.828 45.100 0.013 0.000 0.632 49 G HN 0.512 nan 8.290 nan 0.000 0.533 50 I N 1.092 121.667 120.570 0.008 0.000 2.359 50 I HA 0.312 4.481 4.170 -0.002 0.000 0.294 50 I C 0.326 176.485 176.117 0.070 0.000 0.987 50 I CA -0.678 60.654 61.300 0.052 0.000 1.225 50 I CB 1.502 39.469 38.000 -0.055 0.000 1.366 50 I HN -0.020 nan 8.210 nan 0.000 0.466 51 K N 5.897 126.370 120.400 0.122 0.000 2.234 51 K HA 0.534 4.853 4.320 -0.002 0.000 0.282 51 K C -0.953 175.709 176.600 0.104 0.000 1.039 51 K CA -0.588 55.755 56.287 0.094 0.000 0.928 51 K CB 1.622 34.175 32.500 0.089 0.000 1.039 51 K HN 0.276 nan 8.250 nan 0.000 0.470 52 L N 1.105 122.372 121.223 0.073 0.000 2.401 52 L HA 0.461 4.800 4.340 -0.002 0.000 0.266 52 L C -1.187 175.728 176.870 0.076 0.000 0.991 52 L CA -0.113 54.775 54.840 0.079 0.000 0.818 52 L CB 2.371 44.447 42.059 0.029 0.000 1.321 52 L HN 0.599 nan 8.230 nan 0.000 0.413 53 S N 3.800 119.564 115.700 0.107 0.000 2.614 53 S HA 0.749 5.218 4.470 -0.002 0.000 0.288 53 S C -1.208 173.465 174.600 0.122 0.000 1.137 53 S CA -0.452 57.803 58.200 0.092 0.000 0.992 53 S CB 0.689 63.937 63.200 0.079 0.000 1.026 53 S HN 0.795 nan 8.310 nan 0.000 0.486 54 c N 3.881 122.539 118.600 0.097 0.000 2.435 54 c HA 0.917 5.486 4.570 -0.002 0.000 0.333 54 c C 0.241 174.378 174.090 0.078 0.000 1.202 54 c CA -0.767 55.627 56.329 0.109 0.000 1.830 54 c CB -0.118 42.448 42.510 0.094 0.000 2.326 54 c HN 1.055 nan 8.230 nan 0.000 0.507 55 c N 0.600 119.246 118.600 0.076 0.000 3.090 55 c HA 0.772 5.341 4.570 -0.002 0.000 0.305 55 c C -0.678 173.440 174.090 0.047 0.000 1.292 55 c CA -0.617 55.746 56.329 0.056 0.000 1.482 55 c CB 1.097 43.640 42.510 0.055 0.000 1.897 55 c HN 0.923 nan 8.230 nan 0.000 0.469 56 E N 1.431 121.652 120.200 0.035 0.000 3.896 56 E HA 0.445 4.794 4.350 -0.002 0.000 0.217 56 E C -0.249 176.361 176.600 0.018 0.000 1.150 56 E CA 0.170 56.586 56.400 0.027 0.000 1.338 56 E CB 0.955 30.670 29.700 0.024 0.000 1.242 56 E HN 0.879 nan 8.360 nan 0.000 0.435 57 S N -0.497 115.213 115.700 0.016 0.000 2.638 57 S HA 0.358 4.827 4.470 -0.002 0.000 0.274 57 S C -0.443 174.154 174.600 -0.006 0.000 1.157 57 S CA -1.094 57.111 58.200 0.007 0.000 0.826 57 S CB 1.724 64.932 63.200 0.014 0.000 1.139 57 S HN -0.022 nan 8.310 nan 0.000 0.474 58 E N 1.692 121.880 120.200 -0.020 0.000 2.465 58 E HA 0.148 4.497 4.350 -0.002 0.000 0.260 58 E C 0.843 177.403 176.600 -0.065 0.000 0.980 58 E CA 0.824 57.193 56.400 -0.053 0.000 0.927 58 E CB 0.706 30.372 29.700 -0.056 0.000 0.934 58 E HN 1.581 nan 8.360 nan 0.000 0.459 59 V N 0.830 120.653 119.914 -0.152 0.000 5.482 59 V HA -0.322 3.797 4.120 -0.002 0.000 0.262 59 V C 1.066 177.203 176.094 0.071 0.000 0.664 59 V CA 1.312 63.464 62.300 -0.247 0.000 0.609 59 V CB -3.085 28.404 31.823 -0.557 0.000 0.306 59 V HN 0.802 nan 8.190 nan 0.000 0.731 60 c N -0.855 117.790 118.600 0.074 0.000 2.594 60 c HA 0.263 4.832 4.570 -0.002 0.000 0.265 60 c C 1.711 175.887 174.090 0.144 0.000 1.351 60 c CA 0.375 56.769 56.329 0.108 0.000 1.744 60 c CB -1.252 41.294 42.510 0.059 0.000 1.890 60 c HN 1.007 nan 8.230 nan 0.000 0.551 61 N N 2.714 121.530 118.700 0.194 0.000 2.455 61 N HA 0.028 4.767 4.740 -0.002 0.000 0.258 61 N C -0.315 175.281 175.510 0.143 0.000 1.158 61 N CA -0.134 53.004 53.050 0.147 0.000 0.893 61 N CB -0.986 37.539 38.487 0.064 0.000 1.173 61 N HN 0.813 nan 8.380 nan 0.000 0.503 62 N N 0.000 118.774 118.700 0.123 0.000 0.000 62 N HA 0.000 4.739 4.740 -0.002 0.000 0.000 62 N CA 0.000 52.968 53.050 -0.137 0.000 0.000 62 N CB 0.000 38.316 38.487 -0.285 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000