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 3kbx_1_C DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYX SDLELS 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 0.000 177.565 177.584 -0.032 0.000 1.274 4 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 4 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 5 A N 2.080 124.887 122.820 -0.023 0.000 2.577 5 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 5 A C -0.067 177.510 177.584 -0.012 0.000 1.060 5 A CA 0.221 52.247 52.037 -0.019 0.000 0.697 5 A CB 0.733 19.723 19.000 -0.017 0.000 1.281 5 A HN 1.264 nan 8.150 nan 0.000 0.402 6 D N 0.409 120.804 120.400 -0.009 0.000 2.983 6 D HA -0.145 4.495 4.640 -0.000 0.000 0.225 6 D C 0.502 176.800 176.300 -0.003 0.000 1.174 6 D CA 2.207 56.205 54.000 -0.004 0.000 0.831 6 D CB -1.317 39.481 40.800 -0.002 0.000 1.104 6 D HN 1.208 nan 8.370 nan 0.000 0.421 7 T N -1.967 112.583 114.554 -0.007 0.000 2.875 7 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 7 T C -2.271 172.428 174.700 -0.001 0.000 0.995 7 T CA -1.546 60.550 62.100 -0.006 0.000 1.060 7 T CB 2.053 70.911 68.868 -0.016 0.000 0.967 7 T HN -0.269 nan 8.240 nan 0.000 0.476 8 P HA 0.145 nan 4.420 nan 0.000 0.263 8 P C -0.092 177.221 177.300 0.021 0.000 1.175 8 P CA 0.057 63.170 63.100 0.021 0.000 0.761 8 P CB 0.239 31.956 31.700 0.028 0.000 0.794 9 T N 0.280 114.852 114.554 0.030 0.000 2.824 9 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 9 T C -0.155 174.580 174.700 0.058 0.000 0.995 9 T CA -0.857 61.264 62.100 0.036 0.000 1.009 9 T CB 0.893 69.776 68.868 0.025 0.000 0.955 9 T HN 0.395 nan 8.240 nan 0.000 0.452 10 A N 2.684 125.561 122.820 0.095 0.000 2.401 10 A HA 0.615 4.935 4.320 -0.000 0.000 0.259 10 A C 0.179 177.774 177.584 0.018 0.000 1.103 10 A CA -0.640 51.456 52.037 0.098 0.000 0.789 10 A CB -0.278 18.847 19.000 0.207 0.000 1.035 10 A HN 1.049 nan 8.150 nan 0.000 0.491 11 c N 0.990 119.547 118.600 -0.073 0.000 2.698 11 c HA 0.553 5.123 4.570 -0.000 0.000 0.309 11 c C -0.107 173.713 174.090 -0.450 0.000 1.186 11 c CA -0.751 55.408 56.329 -0.283 0.000 1.474 11 c CB 0.862 43.142 42.510 -0.384 0.000 2.020 11 c HN 0.886 nan 8.230 nan 0.000 0.474 12 c N 2.002 120.285 118.600 -0.530 0.000 2.319 12 c HA 0.549 5.119 4.570 -0.000 0.000 0.335 12 c C 0.602 174.245 174.090 -0.745 0.000 1.274 12 c CA -0.196 55.853 56.329 -0.467 0.000 1.806 12 c CB -0.528 41.846 42.510 -0.227 0.000 2.329 12 c HN 0.931 nan 8.230 nan 0.000 0.524 13 F N 1.144 120.969 119.950 -0.208 0.000 2.752 13 F HA 0.178 4.705 4.527 -0.000 0.000 0.310 13 F C 1.392 177.003 175.800 -0.315 0.000 1.097 13 F CA 0.115 57.984 58.000 -0.218 0.000 1.238 13 F CB 0.038 38.968 39.000 -0.117 0.000 1.061 13 F HN 0.600 nan 8.300 nan 0.000 0.591 14 S N -1.357 114.212 115.700 -0.218 0.000 2.595 14 S HA 0.719 5.189 4.470 -0.000 0.000 0.281 14 S C -1.407 172.965 174.600 -0.380 0.000 1.117 14 S CA -0.614 57.407 58.200 -0.298 0.000 0.873 14 S CB 1.839 64.996 63.200 -0.072 0.000 1.108 14 S HN 0.006 nan 8.310 nan 0.000 0.477 15 Y N 0.048 120.369 120.300 0.036 0.000 2.509 15 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 15 Y C 1.102 177.046 175.900 0.073 0.000 1.038 15 Y CA -0.974 57.148 58.100 0.037 0.000 1.089 15 Y CB 1.253 39.722 38.460 0.014 0.000 1.241 15 Y HN 0.794 nan 8.280 nan 0.000 0.468 16 T N 0.582 115.304 114.554 0.280 0.000 2.937 16 T HA 0.094 4.444 4.350 -0.000 0.000 0.316 16 T C 0.981 175.826 174.700 0.242 0.000 1.079 16 T CA 0.719 62.957 62.100 0.230 0.000 1.131 16 T CB 0.240 69.260 68.868 0.253 0.000 1.000 16 T HN 0.858 nan 8.240 nan 0.000 0.549 17 S N 3.176 118.974 115.700 0.164 0.000 2.526 17 S HA 0.189 4.659 4.470 -0.000 0.000 0.220 17 S C 0.593 175.240 174.600 0.079 0.000 1.017 17 S CA -0.658 57.627 58.200 0.142 0.000 0.930 17 S CB 0.077 63.336 63.200 0.099 0.000 0.856 17 S HN 0.870 nan 8.310 nan 0.000 0.497 18 R N 1.700 122.213 120.500 0.022 0.000 2.407 18 R HA 0.459 4.799 4.340 -0.000 0.000 0.303 18 R C -0.416 175.702 176.300 -0.304 0.000 0.981 18 R CA -0.610 55.422 56.100 -0.114 0.000 0.905 18 R CB 0.723 30.966 30.300 -0.094 0.000 1.099 18 R HN 0.266 nan 8.270 nan 0.000 0.459 19 Q N 3.524 122.945 119.800 -0.633 0.000 2.311 19 Q HA 0.099 4.439 4.340 -0.000 0.000 0.272 19 Q C -0.698 174.783 176.000 -0.865 0.000 1.012 19 Q CA -0.204 54.785 55.803 -1.357 0.000 0.891 19 Q CB 0.683 28.563 28.738 -1.431 0.000 1.201 19 Q HN 0.638 nan 8.270 nan 0.000 0.391 20 I N 7.014 127.052 120.570 -0.888 0.000 2.529 20 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 20 I C -1.933 173.965 176.117 -0.364 0.000 1.082 20 I CA -2.177 58.880 61.300 -0.404 0.000 1.406 20 I CB 0.841 38.768 38.000 -0.121 0.000 1.405 20 I HN 0.606 nan 8.210 nan 0.000 0.548 21 P HA -0.057 nan 4.420 nan 0.000 0.262 21 P C 0.202 177.268 177.300 -0.391 0.000 1.199 21 P CA 0.102 62.826 63.100 -0.627 0.000 0.763 21 P CB 0.532 31.429 31.700 -1.339 0.000 0.790 22 Q N 4.788 124.444 119.800 -0.239 0.000 2.197 22 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 22 Q C 1.352 177.228 176.000 -0.207 0.000 0.984 22 Q CA 1.846 57.417 55.803 -0.386 0.000 0.869 22 Q CB -0.249 28.141 28.738 -0.580 0.000 0.906 22 Q HN 0.436 nan 8.270 nan 0.000 0.426 23 N N -0.591 118.064 118.700 -0.075 0.000 2.449 23 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 23 N C 0.660 176.370 175.510 0.332 0.000 1.161 23 N CA 0.398 53.500 53.050 0.087 0.000 0.863 23 N CB -0.285 38.261 38.487 0.099 0.000 0.980 23 N HN 0.399 nan 8.380 nan 0.000 0.458 24 F N 0.470 120.399 119.950 -0.035 0.000 2.569 24 F HA 0.233 4.760 4.527 -0.000 0.000 0.295 24 F C 0.778 176.590 175.800 0.021 0.000 1.115 24 F CA -0.560 57.441 58.000 0.000 0.000 1.450 24 F CB 0.387 39.394 39.000 0.012 0.000 1.107 24 F HN -0.080 nan 8.300 nan 0.000 0.563 25 I N 1.079 121.762 120.570 0.188 0.000 2.471 25 I HA 0.023 4.193 4.170 -0.000 0.000 0.286 25 I C 0.993 177.190 176.117 0.133 0.000 1.079 25 I CA 0.196 61.580 61.300 0.140 0.000 1.398 25 I CB 0.615 38.627 38.000 0.019 0.000 1.403 25 I HN 0.004 nan 8.210 nan 0.000 0.530 26 A N 4.298 127.222 122.820 0.172 0.000 2.108 26 A HA 0.243 4.563 4.320 -0.000 0.000 0.206 26 A C 0.478 178.171 177.584 0.182 0.000 1.212 26 A CA 0.494 52.618 52.037 0.145 0.000 0.843 26 A CB 0.354 19.427 19.000 0.121 0.000 0.902 26 A HN 0.696 nan 8.150 nan 0.000 0.477 27 D N -3.635 116.925 120.400 0.266 0.000 2.769 27 D HA 0.434 5.074 4.640 -0.000 0.000 0.309 27 D C -1.726 174.855 176.300 0.468 0.000 1.315 27 D CA -0.130 54.055 54.000 0.307 0.000 0.780 27 D CB 0.830 41.743 40.800 0.189 0.000 1.312 27 D HN 0.272 nan 8.370 nan 0.000 0.437 28 Y N -0.619 119.827 120.300 0.244 0.000 2.624 28 Y HA 0.706 5.256 4.550 -0.000 0.000 0.334 28 Y C -1.813 174.188 175.900 0.167 0.000 1.155 28 Y CA -1.294 56.886 58.100 0.133 0.000 1.046 28 Y CB 0.962 39.467 38.460 0.074 0.000 1.316 28 Y HN 0.357 nan 8.280 nan 0.000 0.457 29 F N -0.702 119.122 119.950 -0.210 0.000 2.664 29 F HA 0.759 5.286 4.527 0.000 0.000 0.317 29 F C -1.443 174.312 175.800 -0.076 0.000 1.108 29 F CA -1.358 56.461 58.000 -0.302 0.000 0.957 29 F CB 1.844 40.700 39.000 -0.240 0.000 1.365 29 F HN 0.559 nan 8.300 nan 0.000 0.475 30 E N 1.431 121.696 120.200 0.108 0.000 2.175 30 E HA 0.324 4.674 4.350 -0.000 0.000 0.278 30 E C -0.554 176.109 176.600 0.104 0.000 0.969 30 E CA -0.864 55.551 56.400 0.024 0.000 0.796 30 E CB 1.888 31.625 29.700 0.060 0.000 1.104 30 E HN 0.765 nan 8.360 nan 0.000 0.395 31 T N 0.021 114.567 114.554 -0.013 0.000 2.898 31 T HA 0.067 4.417 4.350 -0.000 0.000 0.301 31 T C 0.669 175.397 174.700 0.048 0.000 1.049 31 T CA -0.804 61.328 62.100 0.053 0.000 1.095 31 T CB 1.432 70.273 68.868 -0.046 0.000 0.976 31 T HN 0.323 nan 8.240 nan 0.000 0.539 32 S N 1.078 116.812 115.700 0.057 0.000 2.558 32 S HA 0.048 4.518 4.470 -0.000 0.000 0.287 32 S C 1.691 176.295 174.600 0.007 0.000 1.321 32 S CA -0.117 58.101 58.200 0.029 0.000 1.048 32 S CB -0.028 63.186 63.200 0.024 0.000 0.844 32 S HN 1.073 nan 8.310 nan 0.000 0.512 33 S N 3.263 118.967 115.700 0.006 0.000 2.474 33 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 33 S C 1.538 176.140 174.600 0.003 0.000 0.997 33 S CA 0.881 59.082 58.200 0.002 0.000 0.949 33 S CB -0.424 62.778 63.200 0.003 0.000 0.766 33 S HN 0.843 nan 8.310 nan 0.000 0.517 34 Q N 0.201 120.005 119.800 0.006 0.000 2.226 34 Q HA 0.029 4.369 4.340 -0.000 0.000 0.204 34 Q C 0.646 176.653 176.000 0.012 0.000 0.975 34 Q CA 0.689 56.499 55.803 0.011 0.000 0.866 34 Q CB -0.420 28.326 28.738 0.014 0.000 0.915 34 Q HN 0.596 nan 8.270 nan 0.000 0.440 35 c N 0.422 119.017 118.600 -0.007 0.000 2.700 35 c HA 0.003 4.573 4.570 -0.000 0.000 0.397 35 c C 2.241 176.324 174.090 -0.012 0.000 1.301 35 c CA 0.016 56.325 56.329 -0.033 0.000 2.219 35 c CB 0.828 43.270 42.510 -0.112 0.000 2.699 35 c HN 0.576 nan 8.230 nan 0.000 0.669 36 S N 1.263 116.973 115.700 0.016 0.000 2.368 36 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 36 S C 0.337 174.948 174.600 0.018 0.000 1.029 36 S CA 0.981 59.213 58.200 0.052 0.000 0.988 36 S CB -0.195 63.090 63.200 0.142 0.000 0.838 36 S HN 0.824 nan 8.310 nan 0.000 0.462 37 K N 1.940 122.318 120.400 -0.037 0.000 2.208 37 K HA 0.577 4.897 4.320 -0.000 0.000 0.247 37 K C -3.155 173.439 176.600 -0.010 0.000 0.953 37 K CA -2.561 53.722 56.287 -0.007 0.000 0.837 37 K CB 0.996 33.487 32.500 -0.016 0.000 1.131 37 K HN 0.068 nan 8.250 nan 0.000 0.431 38 P HA 0.248 nan 4.420 nan 0.000 0.275 38 P C -0.633 176.692 177.300 0.041 0.000 1.228 38 P CA -0.419 62.684 63.100 0.005 0.000 0.786 38 P CB 1.059 32.746 31.700 -0.022 0.000 0.927 39 G N -0.044 108.738 108.800 -0.030 0.000 2.703 39 G HA2 0.516 4.476 3.960 -0.000 0.000 0.294 39 G HA3 0.516 4.476 3.960 -0.000 0.000 0.294 39 G C -1.927 172.866 174.900 -0.178 0.000 1.451 39 G CA -0.482 44.596 45.100 -0.037 0.000 0.869 39 G HN 0.355 nan 8.290 nan 0.000 0.516 40 V N 1.686 121.433 119.914 -0.279 0.000 2.495 40 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 40 V C -0.138 175.633 176.094 -0.539 0.000 1.031 40 V CA -0.641 61.396 62.300 -0.438 0.000 0.871 40 V CB 1.632 33.106 31.823 -0.582 0.000 0.988 40 V HN 0.632 nan 8.190 nan 0.000 0.432 41 I N 4.835 124.988 120.570 -0.694 0.000 2.330 41 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 41 I C -0.755 175.078 176.117 -0.472 0.000 1.001 41 I CA -0.204 60.732 61.300 -0.606 0.000 1.193 41 I CB 1.111 38.584 38.000 -0.879 0.000 1.345 41 I HN 0.402 nan 8.210 nan 0.000 0.461 42 F N 6.315 126.266 119.950 0.001 0.000 2.384 42 F HA 0.412 4.939 4.527 -0.000 0.000 0.338 42 F C 0.070 175.949 175.800 0.131 0.000 1.103 42 F CA -0.495 57.582 58.000 0.128 0.000 1.157 42 F CB 0.930 40.052 39.000 0.204 0.000 1.167 42 F HN 0.221 nan 8.300 nan 0.000 0.529 43 L N 2.840 124.291 121.223 0.381 0.000 2.276 43 L HA 0.361 4.701 4.340 -0.000 0.000 0.286 43 L C 0.448 177.467 176.870 0.247 0.000 1.024 43 L CA -0.477 54.524 54.840 0.268 0.000 0.826 43 L CB 1.344 43.543 42.059 0.234 0.000 1.211 43 L HN 0.792 nan 8.230 nan 0.000 0.422 44 T N -0.784 113.896 114.554 0.210 0.000 2.726 44 T HA 0.169 4.519 4.350 -0.000 0.000 0.294 44 T C 1.135 175.903 174.700 0.114 0.000 1.013 44 T CA -0.412 61.794 62.100 0.177 0.000 0.996 44 T CB 0.928 69.897 68.868 0.168 0.000 1.016 44 T HN 0.501 nan 8.240 nan 0.000 0.529 45 K N -0.187 120.255 120.400 0.069 0.000 2.148 45 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 45 K C 2.341 178.946 176.600 0.009 0.000 1.050 45 K CA 1.043 57.348 56.287 0.029 0.000 0.942 45 K CB -0.067 32.429 32.500 -0.007 0.000 0.724 45 K HN 0.471 nan 8.250 nan 0.000 0.446 46 R N 0.245 120.740 120.500 -0.008 0.000 2.328 46 R HA 0.113 4.453 4.340 -0.000 0.000 0.206 46 R C 0.036 176.353 176.300 0.027 0.000 0.990 46 R CA 0.305 56.402 56.100 -0.005 0.000 1.085 46 R CB 0.071 30.354 30.300 -0.028 0.000 0.998 46 R HN 0.023 nan 8.270 nan 0.000 0.484 47 S N 0.369 116.100 115.700 0.052 0.000 3.490 47 S HA -0.189 4.281 4.470 -0.000 0.000 0.301 47 S C 0.255 174.905 174.600 0.083 0.000 1.233 47 S CA 0.711 58.953 58.200 0.071 0.000 0.914 47 S CB -1.045 62.188 63.200 0.055 0.000 1.047 47 S HN 0.515 nan 8.310 nan 0.000 0.602 48 R N 1.139 121.691 120.500 0.088 0.000 2.438 48 R HA 0.298 4.638 4.340 -0.000 0.000 0.287 48 R C 0.202 176.581 176.300 0.132 0.000 1.077 48 R CA 0.184 56.343 56.100 0.099 0.000 1.034 48 R CB 0.408 30.765 30.300 0.095 0.000 0.993 48 R HN 0.390 nan 8.270 nan 0.000 0.459 49 Q N 2.088 121.963 119.800 0.125 0.000 2.282 49 Q HA 0.443 4.783 4.340 -0.000 0.000 0.260 49 Q C -1.258 174.819 176.000 0.128 0.000 0.964 49 Q CA -0.838 55.045 55.803 0.133 0.000 0.880 49 Q CB 2.568 31.377 28.738 0.117 0.000 1.286 49 Q HN 0.300 nan 8.270 nan 0.000 0.445 50 V N 1.573 121.577 119.914 0.150 0.000 2.577 50 V HA 0.256 4.376 4.120 -0.000 0.000 0.303 50 V C -0.534 175.641 176.094 0.136 0.000 1.042 50 V CA -0.937 61.467 62.300 0.173 0.000 0.872 50 V CB 1.867 33.847 31.823 0.263 0.000 0.998 50 V HN 0.917 nan 8.190 nan 0.000 0.423 51 c N 4.629 123.295 118.600 0.111 0.000 2.499 51 c HA 0.775 5.344 4.570 -0.000 0.000 0.386 51 c C 0.864 175.073 174.090 0.197 0.000 1.293 51 c CA -0.061 56.324 56.329 0.093 0.000 1.884 51 c CB -0.371 42.183 42.510 0.073 0.000 2.509 51 c HN 1.027 nan 8.230 nan 0.000 0.566 52 A N 2.875 125.747 122.820 0.087 0.000 2.413 52 A HA 0.638 4.958 4.320 -0.000 0.000 0.307 52 A C -0.905 176.454 177.584 -0.376 0.000 1.087 52 A CA -0.377 51.642 52.037 -0.029 0.000 0.750 52 A CB 0.900 19.844 19.000 -0.093 0.000 1.296 52 A HN 0.742 nan 8.150 nan 0.000 0.423 53 D N 1.585 121.570 120.400 -0.692 0.000 2.339 53 D HA 0.386 5.026 4.640 -0.000 0.000 0.241 53 D C -1.722 174.185 176.300 -0.655 0.000 1.183 53 D CA -1.821 51.518 54.000 -1.102 0.000 0.859 53 D CB 1.332 41.571 40.800 -0.934 0.000 1.067 53 D HN 0.086 nan 8.370 nan 0.000 0.484 54 P HA -0.106 nan 4.420 nan 0.000 0.222 54 P C 0.984 178.101 177.300 -0.306 0.000 1.147 54 P CA 0.797 63.678 63.100 -0.364 0.000 0.790 54 P CB 0.072 31.617 31.700 -0.258 0.000 0.780 55 S N -1.978 113.542 115.700 -0.299 0.000 2.660 55 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 55 S C 0.621 175.095 174.600 -0.209 0.000 0.963 55 S CA -0.100 57.974 58.200 -0.209 0.000 0.932 55 S CB -0.777 62.324 63.200 -0.164 0.000 0.775 55 S HN 0.058 nan 8.310 nan 0.000 0.531 56 E N 0.534 120.555 120.200 -0.298 0.000 2.202 56 E HA 0.397 4.746 4.350 -0.000 0.000 0.272 56 E C 0.328 176.745 176.600 -0.305 0.000 0.951 56 E CA -0.525 55.697 56.400 -0.297 0.000 0.813 56 E CB 1.259 30.703 29.700 -0.426 0.000 1.151 56 E HN 0.149 nan 8.360 nan 0.000 0.398 57 E N 3.453 123.557 120.200 -0.160 0.000 2.072 57 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 57 E C 1.454 178.013 176.600 -0.069 0.000 0.985 57 E CA 1.625 57.977 56.400 -0.080 0.000 0.801 57 E CB -0.365 29.340 29.700 0.007 0.000 0.750 57 E HN 0.735 nan 8.360 nan 0.000 0.452 58 W N 1.254 122.474 121.300 -0.133 0.000 2.436 58 W HA -0.011 4.649 4.660 -0.000 0.000 0.284 58 W C 1.812 178.154 176.519 -0.296 0.000 1.225 58 W CA 1.009 58.225 57.345 -0.216 0.000 1.271 58 W CB -0.947 28.309 29.460 -0.339 0.000 1.114 58 W HN 0.077 nan 8.180 nan 0.000 0.559 59 V N 1.810 121.111 119.914 -1.021 0.000 2.548 59 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 59 V C 2.493 178.445 176.094 -0.236 0.000 1.055 59 V CA 2.542 64.388 62.300 -0.758 0.000 1.065 59 V CB -0.457 30.806 31.823 -0.933 0.000 0.681 59 V HN 0.177 nan 8.190 nan 0.000 0.462 60 Q N 0.176 119.834 119.800 -0.237 0.000 2.124 60 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 60 Q C 2.411 178.395 176.000 -0.027 0.000 0.977 60 Q CA 2.096 57.823 55.803 -0.127 0.000 0.850 60 Q CB -0.332 28.337 28.738 -0.114 0.000 0.901 60 Q HN 0.611 nan 8.270 nan 0.000 0.429 61 K N -0.552 119.878 120.400 0.050 0.000 2.097 61 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 61 K C 0.238 176.963 176.600 0.209 0.000 1.050 61 K CA 0.631 56.999 56.287 0.135 0.000 0.938 61 K CB -0.110 32.511 32.500 0.203 0.000 0.718 61 K HN 0.240 nan 8.250 nan 0.000 0.442 65 D N 2.147 122.553 120.400 0.009 0.000 2.149 65 D HA 0.005 4.645 4.640 -0.000 0.000 0.198 65 D C 1.863 178.174 176.300 0.018 0.000 0.990 65 D CA 1.362 55.361 54.000 -0.003 0.000 0.839 65 D CB -0.315 40.455 40.800 -0.050 0.000 0.948 65 D HN 0.464 nan 8.370 nan 0.000 0.460 66 L N 0.759 122.009 121.223 0.044 0.000 2.093 66 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 66 L C 2.393 179.347 176.870 0.141 0.000 1.085 66 L CA 0.912 55.822 54.840 0.117 0.000 0.755 66 L CB -0.125 42.070 42.059 0.227 0.000 0.904 66 L HN -0.064 nan 8.230 nan 0.000 0.435 67 E N 0.140 120.420 120.200 0.133 0.000 2.072 67 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 67 E C 2.362 179.007 176.600 0.074 0.000 0.985 67 E CA 0.923 57.397 56.400 0.124 0.000 0.801 67 E CB -0.268 29.503 29.700 0.119 0.000 0.750 67 E HN 0.470 nan 8.360 nan 0.000 0.452 68 L N 1.435 122.689 121.223 0.052 0.000 2.089 68 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 68 L C 1.441 178.332 176.870 0.034 0.000 1.079 68 L CA 0.916 55.777 54.840 0.035 0.000 0.758 68 L CB -0.478 41.594 42.059 0.022 0.000 0.891 68 L HN 0.044 nan 8.230 nan 0.000 0.433 69 S N 0.000 115.724 115.700 0.040 0.000 2.498 69 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 69 S CA 0.000 58.221 58.200 0.035 0.000 1.107 69 S CB 0.000 63.217 63.200 0.029 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517