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 2x6g_1_D DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcADP DATA SEQUENCE SEEWVQKYVS DLELS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.576 177.584 -0.014 0.000 1.274 5 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 5 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 6 D N 0.862 121.255 120.400 -0.012 0.000 3.070 6 D HA -0.160 4.479 4.640 -0.002 0.000 0.220 6 D C 0.675 176.971 176.300 -0.005 0.000 1.176 6 D CA 2.085 56.081 54.000 -0.007 0.000 0.924 6 D CB -1.978 38.819 40.800 -0.005 0.000 1.124 6 D HN 1.082 nan 8.370 nan 0.000 0.411 7 T N -2.015 112.533 114.554 -0.010 0.000 2.868 7 T HA 0.525 4.873 4.350 -0.002 0.000 0.292 7 T C -1.999 172.699 174.700 -0.003 0.000 1.028 7 T CA -1.257 60.838 62.100 -0.009 0.000 1.059 7 T CB 1.386 70.243 68.868 -0.018 0.000 0.991 7 T HN -0.216 nan 8.240 nan 0.000 0.531 8 P HA 0.303 nan 4.420 nan 0.000 0.271 8 P C -0.431 176.879 177.300 0.017 0.000 1.218 8 P CA -0.380 62.730 63.100 0.017 0.000 0.780 8 P CB 0.481 32.197 31.700 0.027 0.000 0.901 9 T N 0.198 114.768 114.554 0.026 0.000 2.794 9 T HA 0.622 4.971 4.350 -0.002 0.000 0.280 9 T C -0.188 174.545 174.700 0.054 0.000 0.987 9 T CA -0.790 61.327 62.100 0.029 0.000 0.993 9 T CB 0.278 69.155 68.868 0.016 0.000 0.939 9 T HN 0.431 nan 8.240 nan 0.000 0.449 10 A N 3.726 126.599 122.820 0.089 0.000 2.492 10 A HA 0.544 4.862 4.320 -0.002 0.000 0.254 10 A C 0.367 177.973 177.584 0.037 0.000 1.091 10 A CA -0.501 51.600 52.037 0.107 0.000 0.768 10 A CB -0.720 18.418 19.000 0.230 0.000 1.028 10 A HN 1.012 nan 8.150 nan 0.000 0.498 11 c N 1.232 119.808 118.600 -0.041 0.000 2.707 11 c HA 0.616 5.184 4.570 -0.002 0.000 0.313 11 c C -0.016 173.886 174.090 -0.313 0.000 1.209 11 c CA -0.710 55.488 56.329 -0.218 0.000 1.635 11 c CB 1.175 43.464 42.510 -0.368 0.000 2.206 11 c HN 0.863 nan 8.230 nan 0.000 0.485 12 c N 1.622 119.968 118.600 -0.424 0.000 2.303 12 c HA 0.492 5.061 4.570 -0.002 0.000 0.326 12 c C 0.534 174.225 174.090 -0.665 0.000 1.285 12 c CA -0.334 55.751 56.329 -0.408 0.000 1.675 12 c CB -0.857 41.484 42.510 -0.281 0.000 2.289 12 c HN 0.914 nan 8.230 nan 0.000 0.512 13 F N 1.530 121.344 119.950 -0.227 0.000 2.704 13 F HA 0.195 4.720 4.527 -0.003 0.000 0.304 13 F C 1.386 176.999 175.800 -0.312 0.000 1.094 13 F CA 0.148 58.014 58.000 -0.222 0.000 1.275 13 F CB 0.177 39.106 39.000 -0.117 0.000 1.073 13 F HN 0.632 nan 8.300 nan 0.000 0.586 14 S N -1.259 114.268 115.700 -0.289 0.000 2.537 14 S HA 0.628 5.097 4.470 -0.002 0.000 0.271 14 S C -1.381 173.000 174.600 -0.364 0.000 1.148 14 S CA -0.654 57.363 58.200 -0.306 0.000 0.868 14 S CB 1.012 64.174 63.200 -0.063 0.000 1.115 14 S HN 0.052 nan 8.310 nan 0.000 0.461 15 Y N 0.491 120.825 120.300 0.058 0.000 2.509 15 Y HA 0.609 5.157 4.550 -0.003 0.000 0.341 15 Y C 1.173 177.132 175.900 0.099 0.000 1.038 15 Y CA -0.955 57.186 58.100 0.068 0.000 1.089 15 Y CB 1.573 40.069 38.460 0.060 0.000 1.241 15 Y HN 0.771 nan 8.280 nan 0.000 0.468 16 T N 0.741 115.474 114.554 0.298 0.000 2.946 16 T HA 0.010 4.358 4.350 -0.002 0.000 0.311 16 T C 1.001 175.845 174.700 0.240 0.000 1.063 16 T CA 0.553 62.794 62.100 0.235 0.000 1.139 16 T CB 0.187 69.207 68.868 0.254 0.000 0.994 16 T HN 0.825 nan 8.240 nan 0.000 0.547 17 S N 3.955 119.742 115.700 0.145 0.000 2.540 17 S HA 0.208 4.677 4.470 -0.002 0.000 0.218 17 S C 0.422 175.032 174.600 0.016 0.000 0.977 17 S CA -0.717 57.548 58.200 0.108 0.000 0.918 17 S CB -0.028 63.219 63.200 0.079 0.000 0.806 17 S HN 0.846 nan 8.310 nan 0.000 0.496 18 R N 0.651 121.132 120.500 -0.032 0.000 2.621 18 R HA 0.487 4.826 4.340 -0.002 0.000 0.292 18 R C -0.815 175.226 176.300 -0.431 0.000 0.969 18 R CA -0.810 55.176 56.100 -0.191 0.000 0.887 18 R CB 0.909 31.135 30.300 -0.123 0.000 1.180 18 R HN 0.190 nan 8.270 nan 0.000 0.450 19 Q N 3.431 122.756 119.800 -0.791 0.000 2.289 19 Q HA 0.114 4.453 4.340 -0.002 0.000 0.273 19 Q C -0.540 175.032 176.000 -0.713 0.000 1.029 19 Q CA -0.116 54.824 55.803 -1.437 0.000 0.896 19 Q CB 0.616 28.565 28.738 -1.315 0.000 1.182 19 Q HN 0.587 nan 8.270 nan 0.000 0.385 20 I N 7.451 127.696 120.570 -0.541 0.000 2.496 20 I HA 0.142 4.311 4.170 -0.002 0.000 0.285 20 I C -1.927 174.147 176.117 -0.071 0.000 1.080 20 I CA -2.222 59.021 61.300 -0.094 0.000 1.404 20 I CB 0.724 38.814 38.000 0.150 0.000 1.403 20 I HN 0.535 nan 8.210 nan 0.000 0.539 21 P HA -0.068 nan 4.420 nan 0.000 0.261 21 P C 0.272 177.306 177.300 -0.443 0.000 1.183 21 P CA 0.208 62.996 63.100 -0.520 0.000 0.761 21 P CB 0.504 31.484 31.700 -1.201 0.000 0.785 22 Q N 4.227 123.820 119.800 -0.345 0.000 2.135 22 Q HA -0.231 4.107 4.340 -0.002 0.000 0.204 22 Q C 1.451 177.238 176.000 -0.356 0.000 0.981 22 Q CA 1.596 57.043 55.803 -0.594 0.000 0.856 22 Q CB -0.217 28.016 28.738 -0.842 0.000 0.902 22 Q HN 0.450 nan 8.270 nan 0.000 0.425 23 N N -0.224 118.311 118.700 -0.276 0.000 2.609 23 N HA -0.161 4.577 4.740 -0.002 0.000 0.190 23 N C 0.633 176.261 175.510 0.198 0.000 1.157 23 N CA 0.874 53.880 53.050 -0.073 0.000 0.918 23 N CB -0.545 37.917 38.487 -0.042 0.000 0.978 23 N HN 0.410 nan 8.380 nan 0.000 0.448 24 F N 0.074 119.985 119.950 -0.065 0.000 2.749 24 F HA 0.281 4.812 4.527 0.005 0.000 0.300 24 F C 0.527 176.321 175.800 -0.009 0.000 1.103 24 F CA -0.706 57.281 58.000 -0.022 0.000 1.342 24 F CB 0.549 39.549 39.000 -0.000 0.000 1.098 24 F HN -0.085 nan 8.300 nan 0.000 0.586 25 I N 0.888 121.531 120.570 0.122 0.000 2.325 25 I HA 0.154 4.323 4.170 -0.002 0.000 0.291 25 I C 1.007 177.186 176.117 0.103 0.000 1.019 25 I CA 0.015 61.367 61.300 0.086 0.000 1.302 25 I CB 0.953 38.918 38.000 -0.058 0.000 1.401 25 I HN -0.032 nan 8.210 nan 0.000 0.485 26 A N 5.362 128.269 122.820 0.146 0.000 1.956 26 A HA 0.647 4.966 4.320 -0.002 0.000 0.212 26 A C 0.956 178.645 177.584 0.176 0.000 1.188 26 A CA 0.953 53.070 52.037 0.133 0.000 0.675 26 A CB 0.244 19.313 19.000 0.116 0.000 0.845 26 A HN 0.814 nan 8.150 nan 0.000 0.455 27 A N -2.175 120.798 122.820 0.255 0.000 2.540 27 A HA 0.631 4.950 4.320 -0.002 0.000 0.291 27 A C -1.156 176.711 177.584 0.473 0.000 1.083 27 A CA -0.091 52.137 52.037 0.317 0.000 0.650 27 A CB 0.239 19.365 19.000 0.211 0.000 1.292 27 A HN 1.347 nan 8.150 nan 0.000 0.435 28 Y N -1.599 118.828 120.300 0.212 0.000 2.644 28 Y HA 0.891 5.440 4.550 -0.003 0.000 0.338 28 Y C -1.126 174.842 175.900 0.113 0.000 1.119 28 Y CA -2.248 55.894 58.100 0.070 0.000 1.060 28 Y CB 0.956 39.396 38.460 -0.032 0.000 1.294 28 Y HN 1.600 nan 8.280 nan 0.000 0.472 29 F N -1.355 118.361 119.950 -0.389 0.000 2.686 29 F HA 0.714 5.239 4.527 -0.003 0.000 0.311 29 F C -1.626 174.050 175.800 -0.208 0.000 1.128 29 F CA -1.433 56.256 58.000 -0.518 0.000 0.946 29 F CB 1.615 40.411 39.000 -0.339 0.000 1.336 29 F HN 0.588 nan 8.300 nan 0.000 0.457 30 E N 1.473 121.739 120.200 0.110 0.000 2.249 30 E HA 0.385 4.734 4.350 -0.002 0.000 0.280 30 E C -0.473 176.227 176.600 0.167 0.000 1.016 30 E CA -0.866 55.572 56.400 0.063 0.000 0.830 30 E CB 1.662 31.407 29.700 0.076 0.000 1.081 30 E HN 0.748 nan 8.360 nan 0.000 0.395 31 T N -0.074 114.507 114.554 0.044 0.000 2.898 31 T HA 0.063 4.412 4.350 -0.002 0.000 0.301 31 T C 0.623 175.359 174.700 0.061 0.000 1.049 31 T CA -0.871 61.283 62.100 0.090 0.000 1.095 31 T CB 1.400 70.260 68.868 -0.013 0.000 0.976 31 T HN 0.327 nan 8.240 nan 0.000 0.539 32 S N 1.108 116.843 115.700 0.058 0.000 2.558 32 S HA 0.062 4.531 4.470 -0.002 0.000 0.288 32 S C 1.647 176.248 174.600 0.002 0.000 1.318 32 S CA -0.170 58.043 58.200 0.022 0.000 1.056 32 S CB -0.035 63.173 63.200 0.013 0.000 0.853 32 S HN 1.022 nan 8.310 nan 0.000 0.505 33 S N 3.669 119.369 115.700 0.000 0.000 2.547 33 S HA -0.104 4.364 4.470 -0.002 0.000 0.235 33 S C 1.423 176.020 174.600 -0.006 0.000 0.980 33 S CA 0.763 58.960 58.200 -0.005 0.000 0.941 33 S CB -0.389 62.810 63.200 -0.002 0.000 0.763 33 S HN 0.860 nan 8.310 nan 0.000 0.532 34 Q N 0.257 120.054 119.800 -0.004 0.000 2.167 34 Q HA 0.046 4.385 4.340 -0.002 0.000 0.202 34 Q C 0.818 176.815 176.000 -0.005 0.000 0.970 34 Q CA 0.558 56.361 55.803 -0.000 0.000 0.855 34 Q CB -0.517 28.224 28.738 0.004 0.000 0.911 34 Q HN 0.583 nan 8.270 nan 0.000 0.438 35 c N 1.439 120.024 118.600 -0.025 0.000 2.702 35 c HA -0.042 4.526 4.570 -0.002 0.000 0.411 35 c C 2.252 176.309 174.090 -0.055 0.000 1.286 35 c CA 0.242 56.531 56.329 -0.067 0.000 1.979 35 c CB 0.411 42.845 42.510 -0.126 0.000 2.728 35 c HN 0.562 nan 8.230 nan 0.000 0.652 36 S N 0.881 116.544 115.700 -0.061 0.000 2.453 36 S HA -0.017 4.452 4.470 -0.002 0.000 0.231 36 S C 0.256 174.841 174.600 -0.027 0.000 1.005 36 S CA 0.708 58.902 58.200 -0.011 0.000 0.949 36 S CB -0.135 63.103 63.200 0.063 0.000 0.774 36 S HN 0.841 nan 8.310 nan 0.000 0.510 37 K N 1.495 121.844 120.400 -0.084 0.000 2.375 37 K HA 0.588 4.907 4.320 -0.002 0.000 0.249 37 K C -3.222 173.368 176.600 -0.017 0.000 0.942 37 K CA -2.552 53.719 56.287 -0.027 0.000 0.806 37 K CB 1.159 33.650 32.500 -0.015 0.000 1.227 37 K HN -0.037 nan 8.250 nan 0.000 0.430 38 P HA 0.139 nan 4.420 nan 0.000 0.269 38 P C -0.615 176.716 177.300 0.052 0.000 1.209 38 P CA -0.259 62.845 63.100 0.007 0.000 0.776 38 P CB 0.706 32.394 31.700 -0.020 0.000 0.876 39 G N 0.255 109.052 108.800 -0.005 0.000 2.759 39 G HA2 0.504 4.463 3.960 -0.002 0.000 0.297 39 G HA3 0.504 4.463 3.960 -0.002 0.000 0.297 39 G C -1.775 173.048 174.900 -0.129 0.000 1.434 39 G CA -0.404 44.697 45.100 0.002 0.000 0.980 39 G HN 0.361 nan 8.290 nan 0.000 0.531 40 V N 2.025 121.803 119.914 -0.227 0.000 2.513 40 V HA 0.533 4.651 4.120 -0.002 0.000 0.299 40 V C -0.152 175.643 176.094 -0.499 0.000 1.035 40 V CA -0.629 61.436 62.300 -0.391 0.000 0.889 40 V CB 1.659 33.143 31.823 -0.565 0.000 0.988 40 V HN 0.625 nan 8.190 nan 0.000 0.440 41 I N 4.904 125.080 120.570 -0.655 0.000 2.354 41 I HA 0.391 4.560 4.170 -0.002 0.000 0.286 41 I C -0.793 175.039 176.117 -0.475 0.000 1.007 41 I CA -0.177 60.755 61.300 -0.613 0.000 1.167 41 I CB 0.969 38.424 38.000 -0.909 0.000 1.320 41 I HN 0.387 nan 8.210 nan 0.000 0.458 42 F N 6.389 126.319 119.950 -0.033 0.000 2.412 42 F HA 0.319 4.844 4.527 -0.003 0.000 0.348 42 F C 0.065 175.911 175.800 0.078 0.000 1.102 42 F CA -0.517 57.532 58.000 0.082 0.000 1.196 42 F CB 0.920 40.019 39.000 0.165 0.000 1.144 42 F HN 0.254 nan 8.300 nan 0.000 0.541 43 L N 4.173 125.588 121.223 0.319 0.000 2.272 43 L HA 0.440 4.779 4.340 -0.002 0.000 0.289 43 L C 0.366 177.367 176.870 0.219 0.000 1.032 43 L CA -0.202 54.773 54.840 0.225 0.000 0.810 43 L CB 0.782 42.956 42.059 0.190 0.000 1.205 43 L HN 0.771 nan 8.230 nan 0.000 0.422 44 T N 0.724 115.384 114.554 0.176 0.000 2.816 44 T HA 0.260 4.609 4.350 -0.002 0.000 0.282 44 T C 1.078 175.835 174.700 0.095 0.000 0.993 44 T CA -0.462 61.724 62.100 0.144 0.000 0.994 44 T CB 0.729 69.666 68.868 0.115 0.000 1.025 44 T HN 0.628 nan 8.240 nan 0.000 0.529 45 K N -0.253 120.186 120.400 0.065 0.000 2.209 45 K HA 0.013 4.332 4.320 -0.002 0.000 0.204 45 K C 2.070 178.675 176.600 0.008 0.000 1.048 45 K CA 0.858 57.165 56.287 0.034 0.000 0.940 45 K CB 0.009 32.518 32.500 0.016 0.000 0.729 45 K HN 0.388 nan 8.250 nan 0.000 0.451 46 R N 0.361 120.854 120.500 -0.011 0.000 2.391 46 R HA 0.133 4.472 4.340 -0.002 0.000 0.249 46 R C -0.131 176.179 176.300 0.017 0.000 0.957 46 R CA 0.166 56.259 56.100 -0.013 0.000 1.093 46 R CB 0.292 30.566 30.300 -0.043 0.000 1.156 46 R HN 0.025 nan 8.270 nan 0.000 0.526 47 S N 0.822 116.547 115.700 0.041 0.000 3.748 47 S HA -0.176 4.293 4.470 -0.002 0.000 0.329 47 S C 0.162 174.801 174.600 0.065 0.000 1.104 47 S CA 0.669 58.904 58.200 0.058 0.000 0.954 47 S CB -1.119 62.108 63.200 0.045 0.000 0.910 47 S HN 0.524 nan 8.310 nan 0.000 0.494 48 R N 1.161 121.706 120.500 0.073 0.000 2.349 48 R HA 0.369 4.708 4.340 -0.002 0.000 0.299 48 R C -0.065 176.301 176.300 0.110 0.000 1.027 48 R CA -0.363 55.786 56.100 0.082 0.000 0.958 48 R CB 0.567 30.913 30.300 0.076 0.000 1.047 48 R HN 0.378 nan 8.270 nan 0.000 0.468 49 Q N 2.615 122.475 119.800 0.099 0.000 2.278 49 Q HA 0.380 4.718 4.340 -0.002 0.000 0.257 49 Q C -1.143 174.915 176.000 0.097 0.000 0.928 49 Q CA -0.717 55.143 55.803 0.095 0.000 0.932 49 Q CB 2.348 31.133 28.738 0.078 0.000 1.221 49 Q HN 0.313 nan 8.270 nan 0.000 0.434 50 V N 2.131 122.116 119.914 0.118 0.000 2.577 50 V HA 0.203 4.322 4.120 -0.002 0.000 0.303 50 V C -0.268 175.895 176.094 0.115 0.000 1.042 50 V CA -0.970 61.419 62.300 0.148 0.000 0.872 50 V CB 1.847 33.813 31.823 0.238 0.000 0.998 50 V HN 0.927 nan 8.190 nan 0.000 0.423 51 c N 4.483 123.140 118.600 0.094 0.000 2.648 51 c HA 0.657 5.226 4.570 -0.002 0.000 0.419 51 c C 0.886 175.121 174.090 0.242 0.000 1.352 51 c CA 0.070 56.460 56.329 0.103 0.000 1.816 51 c CB -0.583 41.965 42.510 0.063 0.000 2.598 51 c HN 1.029 nan 8.230 nan 0.000 0.598 52 A N 3.018 125.929 122.820 0.153 0.000 2.414 52 A HA 0.574 4.893 4.320 -0.002 0.000 0.306 52 A C -0.787 176.596 177.584 -0.336 0.000 1.054 52 A CA -0.378 51.678 52.037 0.032 0.000 0.724 52 A CB 0.855 19.833 19.000 -0.036 0.000 1.267 52 A HN 0.779 nan 8.150 nan 0.000 0.418 53 D N 2.857 122.857 120.400 -0.667 0.000 2.338 53 D HA 0.293 4.932 4.640 -0.002 0.000 0.255 53 D C -1.632 174.304 176.300 -0.607 0.000 1.237 53 D CA -1.713 51.646 54.000 -1.068 0.000 0.883 53 D CB 1.260 41.496 40.800 -0.941 0.000 1.087 53 D HN 0.112 nan 8.370 nan 0.000 0.485 54 P HA -0.123 nan 4.420 nan 0.000 0.221 54 P C 1.106 178.235 177.300 -0.285 0.000 1.145 54 P CA 0.884 63.779 63.100 -0.341 0.000 0.795 54 P CB 0.085 31.645 31.700 -0.234 0.000 0.775 55 S N -2.007 113.532 115.700 -0.267 0.000 2.561 55 S HA 0.002 4.471 4.470 -0.002 0.000 0.225 55 S C 0.663 175.159 174.600 -0.173 0.000 0.977 55 S CA 0.029 58.120 58.200 -0.181 0.000 0.926 55 S CB -0.810 62.309 63.200 -0.134 0.000 0.769 55 S HN 0.198 nan 8.310 nan 0.000 0.533 56 E N 1.282 121.332 120.200 -0.249 0.000 2.301 56 E HA 0.216 4.564 4.350 -0.002 0.000 0.275 56 E C 0.409 176.871 176.600 -0.230 0.000 1.030 56 E CA -0.318 55.964 56.400 -0.196 0.000 0.852 56 E CB 0.824 30.413 29.700 -0.185 0.000 1.060 56 E HN 0.373 nan 8.360 nan 0.000 0.401 57 E N 2.987 123.146 120.200 -0.069 0.000 2.077 57 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 57 E C 1.822 178.391 176.600 -0.050 0.000 0.989 57 E CA 1.285 57.660 56.400 -0.043 0.000 0.800 57 E CB -0.078 29.636 29.700 0.025 0.000 0.746 57 E HN 0.743 nan 8.360 nan 0.000 0.452 58 W N 0.756 121.967 121.300 -0.148 0.000 2.374 58 W HA -0.129 4.529 4.660 -0.003 0.000 0.288 58 W C 1.513 177.806 176.519 -0.377 0.000 1.218 58 W CA 0.575 57.755 57.345 -0.275 0.000 1.245 58 W CB -0.991 28.232 29.460 -0.395 0.000 1.126 58 W HN -0.131 nan 8.180 nan 0.000 0.545 59 V N 2.259 121.506 119.914 -1.112 0.000 2.307 59 V HA -0.316 3.803 4.120 -0.002 0.000 0.245 59 V C 2.780 178.688 176.094 -0.311 0.000 1.045 59 V CA 2.555 64.299 62.300 -0.927 0.000 1.024 59 V CB -1.072 30.182 31.823 -0.947 0.000 0.651 59 V HN 0.179 nan 8.190 nan 0.000 0.449 60 Q N -0.063 119.581 119.800 -0.260 0.000 2.167 60 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 60 Q C 2.313 178.286 176.000 -0.046 0.000 0.970 60 Q CA 1.645 57.365 55.803 -0.138 0.000 0.855 60 Q CB -0.228 28.438 28.738 -0.119 0.000 0.911 60 Q HN 0.632 nan 8.270 nan 0.000 0.438 61 K N 0.391 120.801 120.400 0.017 0.000 2.057 61 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 61 K C 1.688 178.412 176.600 0.208 0.000 1.050 61 K CA 1.080 57.437 56.287 0.117 0.000 0.935 61 K CB -0.112 32.495 32.500 0.179 0.000 0.715 61 K HN 0.262 nan 8.250 nan 0.000 0.439 62 Y N 0.332 120.610 120.300 -0.037 0.000 2.181 62 Y HA -0.242 4.307 4.550 -0.003 0.000 0.288 62 Y C 2.370 178.240 175.900 -0.050 0.000 1.146 62 Y CA 0.659 58.726 58.100 -0.054 0.000 1.164 62 Y CB 0.061 38.412 38.460 -0.181 0.000 0.982 62 Y HN -0.107 nan 8.280 nan 0.000 0.515 63 V N -1.047 118.906 119.914 0.065 0.000 2.307 63 V HA -0.310 3.809 4.120 -0.002 0.000 0.245 63 V C 2.446 178.404 176.094 -0.226 0.000 1.045 63 V CA 1.996 64.103 62.300 -0.322 0.000 1.024 63 V CB -0.730 30.789 31.823 -0.506 0.000 0.651 63 V HN 0.363 nan 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0.777 57.225 56.400 0.079 0.000 0.806 67 E CB -0.148 29.593 29.700 0.069 0.000 0.750 67 E HN 0.413 nan 8.360 nan 0.000 0.458 68 L N 1.665 122.903 121.223 0.025 0.000 2.998 68 L HA 0.103 4.442 4.340 -0.002 0.000 0.234 68 L C 0.273 177.152 176.870 0.015 0.000 1.350 68 L CA -0.327 54.524 54.840 0.017 0.000 1.202 68 L CB -0.456 41.607 42.059 0.008 0.000 1.583 68 L HN -0.009 nan 8.230 nan 0.000 0.456 69 S N 0.000 115.714 115.700 0.024 0.000 0.000 69 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 69 S CA 0.000 58.212 58.200 0.019 0.000 0.000 69 S CB 0.000 63.205 63.200 0.009 0.000 0.000 69 S HN 0.000 nan 8.310 nan 0.000 0.000