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 1xwc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N 1.791 121.729 119.914 0.039 0.000 2.791 2 V HA 0.228 4.347 4.120 -0.001 0.000 0.258 2 V C -0.890 175.242 176.094 0.063 0.000 0.875 2 V CA -0.566 61.749 62.300 0.025 0.000 0.922 2 V CB 0.736 32.541 31.823 -0.030 0.000 1.034 2 V HN 0.381 nan 8.190 nan 0.000 0.492 3 Y N 2.618 122.892 120.300 -0.044 0.000 2.610 3 Y HA 0.221 4.770 4.550 -0.001 0.000 0.332 3 Y C 0.657 176.530 175.900 -0.044 0.000 1.201 3 Y CA 0.520 58.597 58.100 -0.038 0.000 1.465 3 Y CB 0.720 39.160 38.460 -0.033 0.000 1.283 3 Y HN 0.613 nan 8.280 nan 0.000 0.563 4 Q N 6.742 126.182 119.800 -0.601 0.000 2.368 4 Q HA 0.411 4.750 4.340 -0.001 0.000 0.263 4 Q C -0.926 174.538 176.000 -0.893 0.000 1.009 4 Q CA -1.027 54.465 55.803 -0.519 0.000 0.818 4 Q CB 1.123 29.729 28.738 -0.219 0.000 1.239 4 Q HN 0.719 nan 8.270 nan 0.000 0.464 5 V N 1.827 121.346 119.914 -0.658 0.000 3.139 5 V HA 0.110 4.229 4.120 -0.001 0.000 0.307 5 V C 0.320 176.257 176.094 -0.262 0.000 1.095 5 V CA 0.219 62.237 62.300 -0.469 0.000 1.160 5 V CB 1.023 32.713 31.823 -0.222 0.000 1.003 5 V HN 0.901 nan 8.190 nan 0.000 0.489 6 K N 1.141 121.461 120.400 -0.132 0.000 2.365 6 K HA 0.247 4.566 4.320 -0.001 0.000 0.195 6 K C -0.090 176.491 176.600 -0.032 0.000 1.079 6 K CA 0.653 56.902 56.287 -0.064 0.000 0.979 6 K CB 0.218 32.711 32.500 -0.013 0.000 0.929 6 K HN 1.056 nan 8.250 nan 0.000 0.523 7 D N -1.020 119.371 120.400 -0.015 0.000 2.769 7 D HA -0.044 4.596 4.640 -0.001 0.000 0.309 7 D C 0.146 176.461 176.300 0.026 0.000 1.315 7 D CA -0.561 53.443 54.000 0.007 0.000 0.780 7 D CB 1.021 41.829 40.800 0.014 0.000 1.312 7 D HN -0.173 nan 8.370 nan 0.000 0.437 8 K N 0.544 120.969 120.400 0.042 0.000 2.089 8 K HA -0.132 4.188 4.320 -0.001 0.000 0.210 8 K C 1.892 178.525 176.600 0.055 0.000 1.048 8 K CA 2.706 59.029 56.287 0.061 0.000 0.926 8 K CB -0.722 31.813 32.500 0.059 0.000 0.714 8 K HN 0.449 nan 8.250 nan 0.000 0.448 9 A N 0.896 123.742 122.820 0.044 0.000 1.858 9 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 9 A C 2.125 179.742 177.584 0.055 0.000 1.190 9 A CA 2.124 54.187 52.037 0.044 0.000 0.617 9 A CB -1.140 17.882 19.000 0.036 0.000 0.827 9 A HN 0.586 nan 8.150 nan 0.000 0.443 10 D N -0.737 119.700 120.400 0.061 0.000 2.178 10 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 10 D C 1.720 178.084 176.300 0.107 0.000 0.980 10 D CA 1.250 55.309 54.000 0.098 0.000 0.842 10 D CB -0.191 40.671 40.800 0.104 0.000 0.948 10 D HN 0.286 nan 8.370 nan 0.000 0.472 11 L N 0.420 121.682 121.223 0.066 0.000 2.023 11 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 11 L C 1.571 178.482 176.870 0.069 0.000 1.073 11 L CA 1.789 56.663 54.840 0.056 0.000 0.745 11 L CB -0.757 41.326 42.059 0.040 0.000 0.900 11 L HN -0.160 nan 8.230 nan 0.000 0.435 12 D N -0.058 120.384 120.400 0.070 0.000 2.123 12 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 12 D C 2.110 178.442 176.300 0.054 0.000 0.992 12 D CA 1.515 55.554 54.000 0.065 0.000 0.833 12 D CB -0.616 40.219 40.800 0.057 0.000 0.954 12 D HN 0.539 nan 8.370 nan 0.000 0.455 13 G N 0.136 108.968 108.800 0.053 0.000 2.422 13 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 13 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 13 G C 1.688 176.611 174.900 0.040 0.000 1.146 13 G CA 0.594 45.719 45.100 0.042 0.000 0.769 13 G HN 0.191 nan 8.290 nan 0.000 0.547 14 Q N -0.066 119.769 119.800 0.059 0.000 2.119 14 Q HA 0.120 4.459 4.340 -0.001 0.000 0.201 14 Q C 2.618 178.644 176.000 0.043 0.000 0.972 14 Q CA 0.843 56.680 55.803 0.057 0.000 0.847 14 Q CB -0.328 28.477 28.738 0.112 0.000 0.903 14 Q HN 0.521 nan 8.270 nan 0.000 0.433 15 L N -0.902 120.349 121.223 0.047 0.000 2.056 15 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 15 L C 2.242 179.134 176.870 0.037 0.000 1.078 15 L CA 1.549 56.415 54.840 0.044 0.000 0.749 15 L CB -0.774 41.320 42.059 0.058 0.000 0.901 15 L HN 0.229 nan 8.230 nan 0.000 0.433 16 T N -0.482 114.093 114.554 0.034 0.000 2.708 16 T HA -0.242 4.107 4.350 -0.001 0.000 0.266 16 T C 1.935 176.646 174.700 0.019 0.000 1.037 16 T CA 1.457 63.573 62.100 0.027 0.000 1.146 16 T CB -0.100 68.783 68.868 0.024 0.000 0.865 16 T HN 0.219 nan 8.240 nan 0.000 0.435 17 K N 1.004 121.413 120.400 0.015 0.000 2.362 17 K HA 0.108 4.427 4.320 -0.001 0.000 0.200 17 K C 1.703 178.306 176.600 0.006 0.000 1.046 17 K CA 0.711 57.001 56.287 0.005 0.000 0.952 17 K CB -0.148 32.348 32.500 -0.006 0.000 0.753 17 K HN 0.258 nan 8.250 nan 0.000 0.466 18 A N 1.077 123.905 122.820 0.014 0.000 2.268 18 A HA 0.024 4.344 4.320 -0.001 0.000 0.221 18 A C 0.949 178.544 177.584 0.018 0.000 1.287 18 A CA 0.819 52.866 52.037 0.016 0.000 0.902 18 A CB -0.747 18.267 19.000 0.023 0.000 0.877 18 A HN 0.479 nan 8.150 nan 0.000 0.487 19 S N -0.802 114.907 115.700 0.015 0.000 4.133 19 S HA -0.301 4.168 4.470 -0.001 0.000 0.538 19 S C 1.393 176.005 174.600 0.019 0.000 1.028 19 S CA 2.205 60.414 58.200 0.015 0.000 3.467 19 S CB -1.334 61.873 63.200 0.012 0.000 2.265 19 S HN 1.477 nan 8.310 nan 0.000 0.494 20 G N 1.698 110.509 108.800 0.018 0.000 3.820 20 G HA2 0.443 4.402 3.960 -0.001 0.000 0.293 20 G HA3 0.443 4.402 3.960 -0.001 0.000 0.293 20 G C -0.135 174.778 174.900 0.021 0.000 1.152 20 G CA -0.279 44.833 45.100 0.019 0.000 0.921 20 G HN 0.586 nan 8.290 nan 0.000 0.544 21 K N -0.175 120.239 120.400 0.023 0.000 2.090 21 K HA 0.490 4.809 4.320 -0.001 0.000 0.249 21 K C -0.797 175.822 176.600 0.032 0.000 0.995 21 K CA -0.935 55.368 56.287 0.026 0.000 0.914 21 K CB 1.972 34.488 32.500 0.027 0.000 1.057 21 K HN 0.073 nan 8.250 nan 0.000 0.462 22 L N 1.829 123.071 121.223 0.033 0.000 2.319 22 L HA 0.173 4.512 4.340 -0.001 0.000 0.280 22 L C -1.064 175.840 176.870 0.057 0.000 1.099 22 L CA -0.079 54.792 54.840 0.053 0.000 0.828 22 L CB 1.061 43.148 42.059 0.046 0.000 1.150 22 L HN 0.267 nan 8.230 nan 0.000 0.442 23 V N 6.176 126.126 119.914 0.060 0.000 2.398 23 V HA 0.432 4.551 4.120 -0.001 0.000 0.286 23 V C -0.348 175.730 176.094 -0.026 0.000 1.026 23 V CA -0.676 61.636 62.300 0.020 0.000 0.868 23 V CB 1.663 33.494 31.823 0.013 0.000 0.982 23 V HN 0.523 nan 8.190 nan 0.000 0.443 24 V N 6.576 126.436 119.914 -0.089 0.000 2.357 24 V HA 0.439 4.558 4.120 -0.001 0.000 0.284 24 V C -0.121 175.818 176.094 -0.259 0.000 1.018 24 V CA -0.507 61.637 62.300 -0.259 0.000 0.841 24 V CB 1.502 33.196 31.823 -0.216 0.000 0.991 24 V HN 0.619 nan 8.190 nan 0.000 0.437 25 L N 4.165 125.178 121.223 -0.349 0.000 2.264 25 L HA 0.510 4.849 4.340 -0.001 0.000 0.289 25 L C -0.316 176.290 176.870 -0.440 0.000 1.044 25 L CA -0.277 54.296 54.840 -0.444 0.000 0.807 25 L CB 1.340 43.058 42.059 -0.569 0.000 1.192 25 L HN 0.592 nan 8.230 nan 0.000 0.425 26 D N 3.788 123.935 120.400 -0.421 0.000 2.427 26 D HA 0.253 4.892 4.640 -0.001 0.000 0.226 26 D C -0.914 175.144 176.300 -0.404 0.000 1.076 26 D CA -0.324 53.465 54.000 -0.350 0.000 0.849 26 D CB 0.538 41.267 40.800 -0.118 0.000 1.052 26 D HN 0.062 nan 8.370 nan 0.000 0.515 27 F N 5.325 125.080 119.950 -0.325 0.000 2.375 27 F HA 0.318 4.844 4.527 -0.002 0.000 0.362 27 F C 0.225 175.914 175.800 -0.185 0.000 1.129 27 F CA -0.696 57.162 58.000 -0.237 0.000 1.154 27 F CB 0.107 38.937 39.000 -0.282 0.000 1.205 27 F HN 0.226 nan 8.300 nan 0.000 0.513 28 F N 1.320 121.157 119.950 -0.189 0.000 2.691 28 F HA 0.986 5.512 4.527 -0.001 0.000 0.334 28 F C -1.158 174.479 175.800 -0.271 0.000 1.107 28 F CA -1.542 56.309 58.000 -0.249 0.000 0.991 28 F CB 1.367 40.218 39.000 -0.248 0.000 1.400 28 F HN 0.341 nan 8.300 nan 0.000 0.503 29 A N 0.298 122.811 122.820 -0.511 0.000 2.486 29 A HA 0.492 4.811 4.320 -0.001 0.000 0.300 29 A C 0.346 177.634 177.584 -0.494 0.000 1.048 29 A CA -0.108 51.456 52.037 -0.789 0.000 0.696 29 A CB 0.913 19.149 19.000 -1.273 0.000 1.278 29 A HN 1.145 nan 8.150 nan 0.000 0.405 30 T N -1.107 113.260 114.554 -0.313 0.000 2.833 30 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 30 T C 1.264 175.933 174.700 -0.053 0.000 1.054 30 T CA 1.802 63.885 62.100 -0.028 0.000 1.135 30 T CB -0.402 68.510 68.868 0.073 0.000 0.869 30 T HN 1.010 nan 8.240 nan 0.000 0.466 31 W N 0.522 121.846 121.300 0.040 0.000 3.345 31 W HA 0.504 5.163 4.660 -0.000 0.000 0.282 31 W C 0.058 176.597 176.519 0.034 0.000 1.302 31 W CA -1.441 55.921 57.345 0.029 0.000 1.724 31 W CB -1.077 28.387 29.460 0.008 0.000 1.104 31 W HN 0.194 nan 8.180 nan 0.000 0.694 32 C N 3.248 122.310 119.300 -0.397 0.000 2.255 32 C HA 0.567 5.026 4.460 -0.001 0.000 0.326 32 C C 2.176 177.126 174.990 -0.067 0.000 1.258 32 C CA 0.471 59.320 59.018 -0.282 0.000 1.676 32 C CB 0.177 27.523 27.740 -0.657 0.000 2.314 32 C HN 0.531 nan 8.230 nan 0.000 0.509 33 G N 6.478 115.304 108.800 0.043 0.000 2.491 33 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.218 33 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.218 33 G C -0.638 174.277 174.900 0.026 0.000 1.180 33 G CA 1.261 46.388 45.100 0.045 0.000 0.774 33 G HN 0.648 nan 8.290 nan 0.000 0.562 34 P HA -0.075 nan 4.420 nan 0.000 0.217 34 P C 1.867 179.187 177.300 0.033 0.000 1.148 34 P CA 1.180 64.304 63.100 0.040 0.000 0.828 34 P CB -0.156 31.573 31.700 0.048 0.000 0.783 35 C N -0.489 118.805 119.300 -0.010 0.000 2.446 35 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 35 C C 2.405 177.381 174.990 -0.023 0.000 1.275 35 C CA 0.703 59.711 59.018 -0.018 0.000 1.727 35 C CB -1.276 26.446 27.740 -0.029 0.000 2.010 35 C HN 0.304 nan 8.230 nan 0.000 0.486 36 K N 0.444 120.834 120.400 -0.017 0.000 2.148 36 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 36 K C 1.989 178.587 176.600 -0.003 0.000 1.050 36 K CA 1.131 57.407 56.287 -0.019 0.000 0.942 36 K CB -0.240 32.259 32.500 -0.002 0.000 0.724 36 K HN 0.552 nan 8.250 nan 0.000 0.446 37 M N 0.216 119.827 119.600 0.018 0.000 2.099 37 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 37 M C 2.193 178.515 176.300 0.037 0.000 1.067 37 M CA 1.220 56.538 55.300 0.030 0.000 1.124 37 M CB -0.168 32.458 32.600 0.043 0.000 1.353 37 M HN 0.052 nan 8.290 nan 0.000 0.410 38 I N 0.299 120.906 120.570 0.061 0.000 2.928 38 I HA -0.151 4.019 4.170 -0.001 0.000 0.266 38 I C 2.366 178.515 176.117 0.054 0.000 1.234 38 I CA 0.906 62.259 61.300 0.089 0.000 1.483 38 I CB -0.232 37.887 38.000 0.198 0.000 1.097 38 I HN 0.254 nan 8.210 nan 0.000 0.455 39 S N 0.957 116.661 115.700 0.007 0.000 2.383 39 S HA -0.063 4.406 4.470 -0.001 0.000 0.229 39 S C -0.219 174.365 174.600 -0.027 0.000 1.030 39 S CA 1.145 59.321 58.200 -0.039 0.000 1.002 39 S CB -2.127 61.014 63.200 -0.098 0.000 0.829 39 S HN 0.311 nan 8.310 nan 0.000 0.467 40 P HA -0.032 nan 4.420 nan 0.000 0.216 40 P C 1.478 178.775 177.300 -0.005 0.000 1.153 40 P CA 1.305 64.397 63.100 -0.012 0.000 0.848 40 P CB -0.065 31.632 31.700 -0.005 0.000 0.787 41 K N -0.563 119.841 120.400 0.006 0.000 2.097 41 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 41 K C 1.853 178.459 176.600 0.011 0.000 1.049 41 K CA 0.989 57.283 56.287 0.011 0.000 0.933 41 K CB -1.194 31.317 32.500 0.018 0.000 0.717 41 K HN -0.080 nan 8.250 nan 0.000 0.442 42 L N -0.050 121.176 121.223 0.005 0.000 2.017 42 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 42 L C 2.011 178.884 176.870 0.004 0.000 1.073 42 L CA 1.424 56.266 54.840 0.003 0.000 0.745 42 L CB -0.548 41.513 42.059 0.003 0.000 0.894 42 L HN 0.020 nan 8.230 nan 0.000 0.432 43 V N -0.469 119.439 119.914 -0.011 0.000 2.407 43 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 43 V C 2.512 178.600 176.094 -0.010 0.000 1.055 43 V CA 1.900 64.192 62.300 -0.014 0.000 1.049 43 V CB -0.656 31.152 31.823 -0.025 0.000 0.662 43 V HN 0.583 nan 8.190 nan 0.000 0.455 44 E N 0.306 120.501 120.200 -0.009 0.000 2.031 44 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 44 E C 2.260 178.848 176.600 -0.021 0.000 0.994 44 E CA 1.574 57.961 56.400 -0.022 0.000 0.800 44 E CB -0.162 29.529 29.700 -0.016 0.000 0.752 44 E HN 0.562 nan 8.360 nan 0.000 0.447 45 L N 0.607 121.854 121.223 0.040 0.000 2.012 45 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 45 L C 2.894 179.863 176.870 0.166 0.000 1.073 45 L CA 1.358 56.288 54.840 0.150 0.000 0.748 45 L CB -0.647 41.540 42.059 0.213 0.000 0.891 45 L HN 0.204 nan 8.230 nan 0.000 0.431 46 S N -0.836 114.924 115.700 0.100 0.000 2.374 46 S HA -0.232 4.238 4.470 -0.001 0.000 0.227 46 S C 1.989 176.616 174.600 0.046 0.000 1.037 46 S CA 2.249 60.498 58.200 0.083 0.000 1.024 46 S CB -0.253 62.970 63.200 0.039 0.000 0.861 46 S HN 0.452 nan 8.310 nan 0.000 0.456 47 T N 1.205 115.755 114.554 -0.006 0.000 2.812 47 T HA -0.039 4.311 4.350 -0.001 0.000 0.264 47 T C 1.938 176.577 174.700 -0.102 0.000 1.042 47 T CA 1.360 63.435 62.100 -0.041 0.000 1.140 47 T CB -0.337 68.502 68.868 -0.049 0.000 0.870 47 T HN 0.539 nan 8.240 nan 0.000 0.445 48 Q N -0.165 119.511 119.800 -0.207 0.000 2.119 48 Q HA -0.019 4.320 4.340 -0.001 0.000 0.201 48 Q C 0.274 175.947 176.000 -0.545 0.000 0.972 48 Q CA 1.238 56.770 55.803 -0.451 0.000 0.847 48 Q CB -0.020 28.283 28.738 -0.725 0.000 0.903 48 Q HN 0.553 nan 8.270 nan 0.000 0.433 49 F N -0.846 119.104 119.950 0.000 0.000 2.923 49 F HA 0.411 4.937 4.527 -0.001 0.000 0.314 49 F C 1.136 176.938 175.800 0.004 0.000 1.196 49 F CA -0.211 57.791 58.000 0.004 0.000 1.320 49 F CB 0.304 39.309 39.000 0.009 0.000 0.953 49 F HN 0.037 nan 8.300 nan 0.000 0.505 50 A N -0.315 122.561 122.820 0.093 0.000 2.148 50 A HA -0.204 4.116 4.320 -0.001 0.000 0.222 50 A C 1.900 179.522 177.584 0.064 0.000 1.161 50 A CA 2.024 54.099 52.037 0.063 0.000 0.662 50 A CB -0.326 18.685 19.000 0.019 0.000 0.799 50 A HN 0.408 nan 8.150 nan 0.000 0.466 51 D N -1.567 118.881 120.400 0.080 0.000 2.417 51 D HA 0.030 4.669 4.640 -0.001 0.000 0.207 51 D C 0.484 176.824 176.300 0.067 0.000 1.075 51 D CA 0.104 54.140 54.000 0.060 0.000 0.851 51 D CB 0.076 40.904 40.800 0.047 0.000 0.976 51 D HN 0.439 nan 8.370 nan 0.000 0.505 52 N N 0.187 118.945 118.700 0.097 0.000 2.197 52 N HA 0.073 4.813 4.740 -0.001 0.000 0.201 52 N C -0.046 175.495 175.510 0.051 0.000 1.148 52 N CA 0.197 53.287 53.050 0.067 0.000 0.883 52 N CB 2.508 41.034 38.487 0.064 0.000 1.012 52 N HN -0.060 nan 8.380 nan 0.000 0.507 53 V N 0.927 120.889 119.914 0.080 0.000 2.841 53 V HA 0.437 4.556 4.120 -0.001 0.000 0.310 53 V C -0.830 175.302 176.094 0.063 0.000 1.090 53 V CA -1.002 61.338 62.300 0.066 0.000 0.930 53 V CB 2.998 34.870 31.823 0.081 0.000 1.014 53 V HN -0.169 nan 8.190 nan 0.000 0.425 54 V N 5.233 125.174 119.914 0.044 0.000 2.531 54 V HA 0.732 4.852 4.120 -0.001 0.000 0.301 54 V C -1.041 175.065 176.094 0.019 0.000 1.034 54 V CA -0.275 62.046 62.300 0.035 0.000 0.865 54 V CB 2.096 33.936 31.823 0.029 0.000 0.995 54 V HN 0.641 nan 8.190 nan 0.000 0.424 55 V N 7.917 127.842 119.914 0.018 0.000 2.370 55 V HA 0.522 4.641 4.120 -0.001 0.000 0.283 55 V C -0.649 175.432 176.094 -0.022 0.000 1.023 55 V CA -0.636 61.656 62.300 -0.015 0.000 0.857 55 V CB 1.476 33.294 31.823 -0.008 0.000 0.985 55 V HN 0.666 nan 8.190 nan 0.000 0.443 56 L N 5.564 126.737 121.223 -0.083 0.000 2.294 56 L HA 0.499 4.838 4.340 -0.001 0.000 0.283 56 L C 0.173 176.916 176.870 -0.212 0.000 1.015 56 L CA -0.472 54.297 54.840 -0.119 0.000 0.831 56 L CB 1.180 43.160 42.059 -0.132 0.000 1.217 56 L HN 0.561 nan 8.230 nan 0.000 0.420 57 K N 2.135 122.426 120.400 -0.182 0.000 2.276 57 K HA 0.527 4.846 4.320 -0.001 0.000 0.283 57 K C -0.836 175.698 176.600 -0.111 0.000 1.044 57 K CA -0.327 55.881 56.287 -0.131 0.000 0.944 57 K CB 1.301 33.724 32.500 -0.129 0.000 1.012 57 K HN 0.280 nan 8.250 nan 0.000 0.472 58 V N 4.005 123.836 119.914 -0.138 0.000 2.349 58 V HA 0.038 4.157 4.120 -0.001 0.000 0.284 58 V C -0.330 175.599 176.094 -0.275 0.000 1.014 58 V CA -0.932 61.211 62.300 -0.262 0.000 0.826 58 V CB 1.341 32.798 31.823 -0.609 0.000 1.009 58 V HN 0.750 nan 8.190 nan 0.000 0.431 59 D N 4.123 124.301 120.400 -0.369 0.000 2.344 59 D HA 0.065 4.704 4.640 -0.001 0.000 0.253 59 D C 1.338 177.416 176.300 -0.370 0.000 1.255 59 D CA -0.075 53.480 54.000 -0.742 0.000 0.894 59 D CB 1.961 42.436 40.800 -0.540 0.000 1.067 59 D HN 0.471 nan 8.370 nan 0.000 0.492 60 V N 1.902 121.626 119.914 -0.317 0.000 2.568 60 V HA -0.217 3.903 4.120 -0.001 0.000 0.253 60 V C 1.361 177.413 176.094 -0.070 0.000 1.072 60 V CA 1.458 63.696 62.300 -0.103 0.000 1.084 60 V CB -0.319 31.473 31.823 -0.052 0.000 0.676 60 V HN 0.286 nan 8.190 nan 0.000 0.469 61 D N 0.428 120.768 120.400 -0.101 0.000 2.144 61 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 61 D C 2.289 178.568 176.300 -0.035 0.000 0.978 61 D CA 1.672 55.659 54.000 -0.022 0.000 0.833 61 D CB -0.062 40.745 40.800 0.012 0.000 0.961 61 D HN 0.674 nan 8.370 nan 0.000 0.470 62 E N -0.972 119.183 120.200 -0.075 0.000 2.190 62 E HA 0.038 4.388 4.350 -0.001 0.000 0.191 62 E C 0.412 176.990 176.600 -0.037 0.000 0.978 62 E CA 0.371 56.739 56.400 -0.054 0.000 0.839 62 E CB 0.432 30.089 29.700 -0.071 0.000 0.787 62 E HN 0.149 nan 8.360 nan 0.000 0.473 63 C N 2.081 121.357 119.300 -0.040 0.000 2.626 63 C HA 0.240 4.699 4.460 -0.001 0.000 0.356 63 C C 1.260 176.265 174.990 0.026 0.000 1.398 63 C CA -0.767 58.248 59.018 -0.004 0.000 1.678 63 C CB -1.145 26.591 27.740 -0.006 0.000 2.430 63 C HN 0.387 nan 8.230 nan 0.000 0.561 64 E N 2.074 122.282 120.200 0.015 0.000 2.114 64 E HA -0.276 4.073 4.350 -0.001 0.000 0.199 64 E C 1.601 178.221 176.600 0.033 0.000 1.008 64 E CA 1.993 58.405 56.400 0.020 0.000 0.810 64 E CB 0.008 29.714 29.700 0.011 0.000 0.739 64 E HN 0.769 nan 8.360 nan 0.000 0.456 65 D N 1.028 121.449 120.400 0.035 0.000 2.144 65 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 65 D C 1.953 178.299 176.300 0.076 0.000 0.984 65 D CA 1.025 55.049 54.000 0.040 0.000 0.834 65 D CB -0.518 40.302 40.800 0.033 0.000 0.955 65 D HN 0.308 nan 8.370 nan 0.000 0.465 66 I N 1.032 121.676 120.570 0.124 0.000 2.233 66 I HA -0.124 4.045 4.170 -0.001 0.000 0.243 66 I C 2.728 179.024 176.117 0.299 0.000 1.093 66 I CA 0.937 62.388 61.300 0.252 0.000 1.380 66 I CB -0.402 37.756 38.000 0.263 0.000 1.067 66 I HN 0.002 nan 8.210 nan 0.000 0.413 67 A N 0.556 123.488 122.820 0.186 0.000 1.940 67 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 67 A C 2.382 179.955 177.584 -0.018 0.000 1.176 67 A CA 1.852 53.915 52.037 0.043 0.000 0.631 67 A CB -0.621 18.397 19.000 0.029 0.000 0.814 67 A HN 0.399 nan 8.150 nan 0.000 0.446 68 M N -1.196 118.414 119.600 0.016 0.000 2.200 68 M HA -0.116 4.363 4.480 -0.001 0.000 0.265 68 M C 2.144 178.426 176.300 -0.030 0.000 1.066 68 M CA 1.859 57.152 55.300 -0.012 0.000 1.127 68 M CB -0.101 32.496 32.600 -0.004 0.000 1.379 68 M HN 0.646 nan 8.290 nan 0.000 0.420 69 E N -0.589 119.605 120.200 -0.011 0.000 2.110 69 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 69 E C 0.963 177.421 176.600 -0.236 0.000 0.988 69 E CA 1.350 57.684 56.400 -0.110 0.000 0.804 69 E CB -0.000 29.632 29.700 -0.113 0.000 0.745 69 E HN 0.603 nan 8.360 nan 0.000 0.458 70 Y N 0.584 120.808 120.300 -0.126 0.000 2.466 70 Y HA 0.161 4.710 4.550 -0.002 0.000 0.272 70 Y C 0.417 176.175 175.900 -0.237 0.000 1.169 70 Y CA 0.433 58.410 58.100 -0.205 0.000 1.285 70 Y CB -0.182 38.041 38.460 -0.395 0.000 1.078 70 Y HN 0.072 nan 8.280 nan 0.000 0.523 71 N N 1.279 119.926 118.700 -0.088 0.000 2.696 71 N HA -0.180 4.559 4.740 -0.001 0.000 0.256 71 N C -1.029 174.407 175.510 -0.123 0.000 1.031 71 N CA -0.444 52.553 53.050 -0.088 0.000 0.730 71 N CB -0.592 37.855 38.487 -0.065 0.000 0.894 71 N HN 0.026 nan 8.380 nan 0.000 0.544 72 I N 1.491 121.950 120.570 -0.185 0.000 2.474 72 I HA 0.050 4.219 4.170 -0.001 0.000 0.287 72 I C 1.608 177.660 176.117 -0.108 0.000 1.048 72 I CA 0.395 61.562 61.300 -0.222 0.000 1.383 72 I CB 1.395 39.182 38.000 -0.356 0.000 1.412 72 I HN 0.419 nan 8.210 nan 0.000 0.531 73 S N 1.954 117.609 115.700 -0.075 0.000 2.820 73 S HA 0.270 4.739 4.470 -0.001 0.000 0.265 73 S C 0.315 174.916 174.600 0.002 0.000 1.043 73 S CA -0.376 57.811 58.200 -0.022 0.000 1.245 73 S CB 0.455 63.648 63.200 -0.012 0.000 1.187 73 S HN 0.472 nan 8.310 nan 0.000 0.673 74 S N 2.724 118.412 115.700 -0.020 0.000 2.541 74 S HA 0.754 5.223 4.470 -0.001 0.000 0.280 74 S C -1.028 173.547 174.600 -0.041 0.000 1.112 74 S CA -0.698 57.502 58.200 0.000 0.000 0.925 74 S CB 1.442 64.653 63.200 0.018 0.000 1.067 74 S HN 0.279 nan 8.310 nan 0.000 0.479 75 M N 4.135 123.711 119.600 -0.041 0.000 2.311 75 M HA 0.504 4.983 4.480 -0.001 0.000 0.325 75 M C -2.712 173.544 176.300 -0.074 0.000 1.061 75 M CA -2.790 52.445 55.300 -0.108 0.000 0.957 75 M CB 0.764 33.243 32.600 -0.201 0.000 1.646 75 M HN 0.315 nan 8.290 nan 0.000 0.434 76 P HA 0.507 nan 4.420 nan 0.000 0.283 76 P C -0.963 176.121 177.300 -0.359 0.000 1.271 76 P CA -0.275 62.659 63.100 -0.277 0.000 0.841 76 P CB 1.399 32.859 31.700 -0.400 0.000 1.122 77 T N 1.158 115.431 114.554 -0.468 0.000 2.848 77 T HA 0.556 4.905 4.350 -0.001 0.000 0.285 77 T C -0.854 173.496 174.700 -0.583 0.000 0.995 77 T CA -0.014 61.861 62.100 -0.376 0.000 0.970 77 T CB 0.344 69.091 68.868 -0.201 0.000 0.976 77 T HN 0.120 nan 8.240 nan 0.000 0.441 78 F N 1.864 121.615 119.950 -0.331 0.000 2.467 78 F HA 0.610 5.137 4.527 -0.001 0.000 0.336 78 F C -0.112 175.411 175.800 -0.461 0.000 1.123 78 F CA -1.002 56.687 58.000 -0.519 0.000 0.964 78 F CB 1.551 40.054 39.000 -0.828 0.000 1.136 78 F HN 0.171 nan 8.300 nan 0.000 0.447 79 V N 4.269 124.032 119.914 -0.252 0.000 2.448 79 V HA 0.411 4.530 4.120 -0.001 0.000 0.295 79 V C -0.716 175.202 176.094 -0.293 0.000 1.025 79 V CA -0.927 61.314 62.300 -0.099 0.000 0.859 79 V CB 1.367 33.220 31.823 0.050 0.000 0.988 79 V HN 0.442 nan 8.190 nan 0.000 0.431 80 F N 5.264 125.254 119.950 0.067 0.000 2.411 80 F HA 0.679 5.205 4.527 -0.001 0.000 0.352 80 F C -0.037 175.798 175.800 0.058 0.000 1.123 80 F CA -0.567 57.464 58.000 0.051 0.000 1.044 80 F CB 1.303 40.332 39.000 0.050 0.000 1.135 80 F HN 0.178 nan 8.300 nan 0.000 0.461 81 L N 3.952 125.277 121.223 0.170 0.000 2.362 81 L HA 0.583 4.922 4.340 -0.001 0.000 0.275 81 L C -0.573 176.361 176.870 0.106 0.000 0.998 81 L CA -0.790 54.128 54.840 0.129 0.000 0.820 81 L CB 2.255 44.373 42.059 0.098 0.000 1.270 81 L HN 0.524 nan 8.230 nan 0.000 0.415 82 K N 3.360 123.814 120.400 0.091 0.000 2.578 82 K HA 0.321 4.641 4.320 -0.001 0.000 0.250 82 K C -0.683 175.949 176.600 0.053 0.000 0.955 82 K CA -0.559 55.767 56.287 0.065 0.000 0.825 82 K CB 0.940 33.474 32.500 0.057 0.000 1.151 82 K HN 0.627 nan 8.250 nan 0.000 0.432 83 N N 2.969 121.696 118.700 0.045 0.000 2.725 83 N HA -0.210 4.529 4.740 -0.001 0.000 0.251 83 N C 0.526 176.062 175.510 0.043 0.000 1.031 83 N CA 1.482 54.555 53.050 0.038 0.000 0.720 83 N CB -1.173 37.332 38.487 0.030 0.000 0.930 83 N HN 1.130 nan 8.380 nan 0.000 0.543 84 G N -2.657 106.174 108.800 0.052 0.000 2.257 84 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.267 84 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.267 84 G C 0.158 175.096 174.900 0.064 0.000 0.984 84 G CA 0.580 45.713 45.100 0.056 0.000 0.626 84 G HN 0.504 nan 8.290 nan 0.000 0.540 85 V N 0.971 120.923 119.914 0.063 0.000 2.481 85 V HA 0.439 4.558 4.120 -0.001 0.000 0.286 85 V C 0.803 176.952 176.094 0.092 0.000 1.042 85 V CA -0.522 61.818 62.300 0.068 0.000 0.928 85 V CB 1.764 33.619 31.823 0.054 0.000 0.986 85 V HN 0.304 nan 8.190 nan 0.000 0.462 86 K N 3.306 123.768 120.400 0.103 0.000 2.220 86 K HA 0.198 4.518 4.320 -0.001 0.000 0.283 86 K C 0.938 177.615 176.600 0.129 0.000 1.098 86 K CA -0.249 56.120 56.287 0.136 0.000 0.928 86 K CB 0.781 33.367 32.500 0.144 0.000 1.214 86 K HN 0.690 nan 8.250 nan 0.000 0.442 87 V N 0.476 120.475 119.914 0.142 0.000 2.719 87 V HA 0.053 4.172 4.120 -0.001 0.000 0.252 87 V C 0.403 176.567 176.094 0.116 0.000 1.065 87 V CA 0.741 63.105 62.300 0.107 0.000 1.086 87 V CB -0.483 31.389 31.823 0.080 0.000 0.700 87 V HN 0.740 nan 8.190 nan 0.000 0.467 88 E N -0.811 119.516 120.200 0.211 0.000 2.416 88 E HA 0.569 4.918 4.350 -0.001 0.000 0.280 88 E C -1.120 175.732 176.600 0.420 0.000 1.055 88 E CA -0.446 56.098 56.400 0.239 0.000 0.825 88 E CB 1.692 31.428 29.700 0.060 0.000 1.312 88 E HN 0.477 nan 8.360 nan 0.000 0.452 89 E N 1.949 122.387 120.200 0.397 0.000 2.422 89 E HA 0.535 4.885 4.350 -0.001 0.000 0.289 89 E C -1.841 174.990 176.600 0.386 0.000 0.985 89 E CA -0.663 55.940 56.400 0.339 0.000 0.812 89 E CB 0.773 30.600 29.700 0.212 0.000 1.226 89 E HN 0.462 nan 8.360 nan 0.000 0.419 90 F N 1.029 121.153 119.950 0.291 0.000 2.725 90 F HA 0.828 5.354 4.527 -0.001 0.000 0.309 90 F C -1.604 174.335 175.800 0.232 0.000 1.132 90 F CA -0.791 57.343 58.000 0.223 0.000 0.957 90 F CB 0.745 39.873 39.000 0.212 0.000 1.286 90 F HN 0.482 nan 8.300 nan 0.000 0.440 91 A N 1.596 124.637 122.820 0.369 0.000 2.294 91 A HA 0.966 5.285 4.320 -0.001 0.000 0.330 91 A C 0.308 178.121 177.584 0.381 0.000 1.133 91 A CA -0.527 51.641 52.037 0.219 0.000 0.836 91 A CB 0.574 19.639 19.000 0.108 0.000 1.190 91 A HN 2.656 nan 8.150 nan 0.000 0.492 92 G N -1.289 107.672 108.800 0.268 0.000 2.674 92 G HA2 0.453 4.412 3.960 -0.001 0.000 0.686 92 G HA3 0.453 4.412 3.960 -0.001 0.000 0.686 92 G C -0.024 175.136 174.900 0.432 0.000 1.195 92 G CA -0.204 45.074 45.100 0.297 0.000 0.776 92 G HN 2.134 nan 8.290 nan 0.000 0.654 93 A N 1.230 124.229 122.820 0.297 0.000 3.063 93 A HA 0.481 4.800 4.320 -0.001 0.000 0.263 93 A C 0.775 178.502 177.584 0.238 0.000 1.736 93 A CA 0.164 52.385 52.037 0.306 0.000 1.408 93 A CB -0.353 18.759 19.000 0.187 0.000 1.108 93 A HN 0.963 nan 8.150 nan 0.000 0.621 94 N N 1.642 120.515 118.700 0.288 0.000 2.767 94 N HA 0.356 5.095 4.740 -0.001 0.000 0.238 94 N C 1.109 176.674 175.510 0.091 0.000 1.083 94 N CA 0.392 53.519 53.050 0.129 0.000 0.964 94 N CB 0.795 39.293 38.487 0.018 0.000 1.252 94 N HN 0.387 nan 8.380 nan 0.000 0.512 95 A N 3.876 126.738 122.820 0.070 0.000 1.958 95 A HA -0.208 4.111 4.320 -0.001 0.000 0.221 95 A C 2.059 179.648 177.584 0.008 0.000 1.178 95 A CA 1.513 53.572 52.037 0.037 0.000 0.642 95 A CB -0.191 18.829 19.000 0.033 0.000 0.816 95 A HN 0.670 nan 8.150 nan 0.000 0.453 96 K N -1.257 119.136 120.400 -0.012 0.000 2.057 96 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 96 K C 2.401 178.956 176.600 -0.075 0.000 1.050 96 K CA 1.130 57.396 56.287 -0.035 0.000 0.935 96 K CB -0.170 32.306 32.500 -0.040 0.000 0.715 96 K HN 0.297 nan 8.250 nan 0.000 0.439 97 R N 0.980 121.398 120.500 -0.136 0.000 2.115 97 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 97 R C 2.289 178.505 176.300 -0.140 0.000 1.111 97 R CA 0.730 56.675 56.100 -0.258 0.000 0.976 97 R CB -0.251 29.695 30.300 -0.590 0.000 0.870 97 R HN 0.133 nan 8.270 nan 0.000 0.445 98 L N 1.408 122.649 121.223 0.029 0.000 2.046 98 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 98 L C 2.064 178.952 176.870 0.030 0.000 1.077 98 L CA 1.965 56.887 54.840 0.137 0.000 0.747 98 L CB -0.539 41.501 42.059 -0.031 0.000 0.896 98 L HN 0.147 nan 8.230 nan 0.000 0.432 99 E N -1.088 119.112 120.200 -0.000 0.000 2.152 99 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 99 E C 1.557 178.129 176.600 -0.047 0.000 0.983 99 E CA 1.077 57.481 56.400 0.008 0.000 0.818 99 E CB 0.037 29.760 29.700 0.038 0.000 0.758 99 E HN 0.544 nan 8.360 nan 0.000 0.467 100 D N -0.047 120.306 120.400 -0.078 0.000 2.117 100 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 100 D C 2.006 178.208 176.300 -0.163 0.000 0.982 100 D CA 0.822 54.758 54.000 -0.107 0.000 0.828 100 D CB -0.054 40.678 40.800 -0.114 0.000 0.967 100 D HN 0.091 nan 8.370 nan 0.000 0.464 101 V N 1.113 120.894 119.914 -0.222 0.000 2.358 101 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 101 V C 2.507 178.398 176.094 -0.339 0.000 1.047 101 V CA 0.988 63.060 62.300 -0.380 0.000 1.035 101 V CB -0.279 31.088 31.823 -0.761 0.000 0.658 101 V HN 0.191 nan 8.190 nan 0.000 0.452 102 I N -0.337 120.094 120.570 -0.232 0.000 2.179 102 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 102 I C 2.505 178.424 176.117 -0.330 0.000 1.088 102 I CA 1.655 62.828 61.300 -0.211 0.000 1.357 102 I CB -0.372 37.523 38.000 -0.175 0.000 1.051 102 I HN 0.264 nan 8.210 nan 0.000 0.409 103 K N 0.643 120.864 120.400 -0.299 0.000 2.288 103 K HA -0.029 4.290 4.320 -0.001 0.000 0.201 103 K C 1.965 178.460 176.600 -0.176 0.000 1.048 103 K CA 1.107 57.233 56.287 -0.268 0.000 0.956 103 K CB -0.054 32.365 32.500 -0.135 0.000 0.746 103 K HN 0.291 nan 8.250 nan 0.000 0.461 104 A N 0.973 123.695 122.820 -0.163 0.000 2.169 104 A HA -0.010 4.309 4.320 -0.001 0.000 0.212 104 A C 0.900 178.416 177.584 -0.113 0.000 1.153 104 A CA 0.872 52.834 52.037 -0.125 0.000 0.756 104 A CB -0.017 18.907 19.000 -0.126 0.000 0.813 104 A HN 0.240 nan 8.150 nan 0.000 0.471 105 N N -0.718 117.903 118.700 -0.132 0.000 2.197 105 N HA 0.271 5.010 4.740 -0.001 0.000 0.228 105 N C 0.179 175.643 175.510 -0.078 0.000 1.212 105 N CA -0.127 52.871 53.050 -0.088 0.000 0.883 105 N CB 0.522 38.967 38.487 -0.071 0.000 1.107 105 N HN 0.679 nan 8.380 nan 0.000 0.519 106 I N 0.000 120.500 120.570 -0.117 0.000 2.984 106 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 106 I CA 0.000 61.239 61.300 -0.103 0.000 1.566 106 I CB 0.000 37.884 38.000 -0.193 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494