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 2fwt_1_A DATA FIRST_RESID 13 DATA SEQUENCE LVVTDPLTRT ECSACHMAYP AALLPARSWT ALMADLPNHF GEDASLDEAS DATA SEQUENCE RGQIESYLVA NAADSSGXXX XXXXXXXXXT PLRISELPWF KRKHADEVSP DATA SEQUENCE RMLEKARSMS NCAACHTGAE RGLF 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.992 176.870 0.203 0.000 1.165 13 L CA 0.000 54.956 54.840 0.193 0.000 0.813 13 L CB 0.000 42.134 42.059 0.125 0.000 0.961 14 V N 0.800 120.809 119.914 0.159 0.000 2.851 14 V HA 0.529 4.649 4.120 -0.000 0.000 0.307 14 V C -1.068 175.111 176.094 0.142 0.000 1.129 14 V CA -0.747 61.633 62.300 0.133 0.000 0.932 14 V CB 2.278 34.150 31.823 0.082 0.000 1.024 14 V HN 0.239 nan 8.190 nan 0.000 0.426 15 V N 4.160 124.153 119.914 0.131 0.000 2.405 15 V HA 0.178 4.298 4.120 -0.000 0.000 0.264 15 V C 1.282 177.392 176.094 0.028 0.000 1.048 15 V CA 0.897 63.270 62.300 0.122 0.000 0.966 15 V CB 1.031 32.903 31.823 0.082 0.000 1.015 15 V HN 1.071 nan 8.190 nan 0.000 0.477 16 T N 2.370 116.935 114.554 0.018 0.000 3.037 16 T HA 0.011 4.361 4.350 -0.000 0.000 0.252 16 T C 0.754 175.361 174.700 -0.155 0.000 1.073 16 T CA -0.022 62.056 62.100 -0.037 0.000 1.091 16 T CB -0.166 68.714 68.868 0.020 0.000 0.935 16 T HN 0.764 nan 8.240 nan 0.000 0.488 17 D N 2.011 122.184 120.400 -0.379 0.000 2.389 17 D HA 0.121 4.761 4.640 -0.000 0.000 0.263 17 D C -1.542 174.566 176.300 -0.321 0.000 1.255 17 D CA -1.645 52.041 54.000 -0.522 0.000 0.914 17 D CB 1.457 41.512 40.800 -1.243 0.000 1.116 17 D HN 0.137 nan 8.370 nan 0.000 0.502 18 P HA -0.166 nan 4.420 nan 0.000 0.215 18 P C 1.623 178.842 177.300 -0.134 0.000 1.153 18 P CA 0.614 63.632 63.100 -0.137 0.000 0.853 18 P CB 0.184 31.825 31.700 -0.098 0.000 0.788 19 L N -1.162 119.972 121.223 -0.148 0.000 2.027 19 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 19 L C 2.018 178.813 176.870 -0.126 0.000 1.074 19 L CA 2.001 56.770 54.840 -0.117 0.000 0.745 19 L CB -0.971 41.025 42.059 -0.105 0.000 0.898 19 L HN 0.052 nan 8.230 nan 0.000 0.433 20 T N -0.955 113.486 114.554 -0.188 0.000 2.737 20 T HA -0.230 4.120 4.350 -0.000 0.000 0.265 20 T C 1.869 176.501 174.700 -0.113 0.000 1.038 20 T CA 1.517 63.524 62.100 -0.155 0.000 1.144 20 T CB -0.203 68.527 68.868 -0.230 0.000 0.866 20 T HN 0.205 nan 8.240 nan 0.000 0.434 21 R N 1.077 121.497 120.500 -0.133 0.000 2.081 21 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 21 R C 2.357 178.614 176.300 -0.071 0.000 1.131 21 R CA 1.903 57.952 56.100 -0.084 0.000 0.960 21 R CB -1.048 29.203 30.300 -0.083 0.000 0.856 21 R HN 0.273 nan 8.270 nan 0.000 0.436 22 T N 0.863 115.371 114.554 -0.077 0.000 2.701 22 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 22 T C 1.316 175.976 174.700 -0.067 0.000 1.040 22 T CA 1.406 63.466 62.100 -0.066 0.000 1.147 22 T CB -0.131 68.699 68.868 -0.062 0.000 0.865 22 T HN 0.283 nan 8.240 nan 0.000 0.426 23 E N 0.295 120.454 120.200 -0.068 0.000 2.216 23 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 23 E C 1.854 178.407 176.600 -0.079 0.000 0.988 23 E CA 0.558 56.919 56.400 -0.066 0.000 0.834 23 E CB -0.156 29.510 29.700 -0.057 0.000 0.772 23 E HN 0.458 nan 8.360 nan 0.000 0.479 24 C N 0.988 120.247 119.300 -0.068 0.000 2.855 24 C HA 0.154 4.614 4.460 -0.000 0.000 0.279 24 C C 2.022 176.936 174.990 -0.127 0.000 1.270 24 C CA 0.148 59.132 59.018 -0.058 0.000 1.702 24 C CB -0.895 26.873 27.740 0.047 0.000 1.949 24 C HN 0.308 nan 8.230 nan 0.000 0.618 25 S N -0.088 115.537 115.700 -0.126 0.000 2.568 25 S HA 0.312 4.782 4.470 -0.000 0.000 0.232 25 S C 1.421 175.933 174.600 -0.147 0.000 0.975 25 S CA 0.616 58.737 58.200 -0.132 0.000 0.949 25 S CB -0.037 63.120 63.200 -0.072 0.000 0.829 25 S HN 0.452 nan 8.310 nan 0.000 0.479 26 A N 0.455 123.173 122.820 -0.171 0.000 1.969 26 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 26 A C 1.825 179.336 177.584 -0.122 0.000 1.169 26 A CA 1.267 53.230 52.037 -0.123 0.000 0.635 26 A CB -0.811 nan 19.000 nan 0.000 0.810 26 A HN 0.721 nan 8.150 nan 0.000 0.445 27 C N -1.937 117.231 119.300 -0.219 0.000 3.642 27 C HA 0.496 4.956 4.460 -0.000 0.000 0.305 27 C C 0.186 175.161 174.990 -0.026 0.000 1.492 27 C CA 0.185 59.134 59.018 -0.116 0.000 1.809 27 C CB -1.348 26.361 27.740 -0.051 0.000 2.639 27 C HN 0.859 nan 8.230 nan 0.000 0.672 28 H N -2.372 116.700 119.070 0.003 0.000 2.876 28 H HA 0.440 4.995 4.556 -0.000 0.000 0.284 28 H C -0.433 174.808 175.328 -0.145 0.000 1.445 28 H CA -1.057 54.962 56.048 -0.047 0.000 1.141 28 H CB -0.400 29.354 29.762 -0.013 0.000 1.816 28 H HN 0.081 nan 8.280 nan 0.000 0.511 29 M N 0.835 120.434 119.600 -0.003 0.000 2.240 29 M HA 0.600 5.080 4.480 -0.000 0.000 0.317 29 M C -0.110 176.075 176.300 -0.190 0.000 1.087 29 M CA -0.023 55.212 55.300 -0.109 0.000 1.176 29 M CB 0.662 33.204 32.600 -0.096 0.000 1.439 29 M HN 0.748 nan 8.290 nan 0.000 0.452 30 A N 3.241 126.010 122.820 -0.084 0.000 2.410 30 A HA 0.352 4.671 4.320 -0.000 0.000 0.292 30 A C -1.106 176.511 177.584 0.056 0.000 1.232 30 A CA -0.473 51.559 52.037 -0.009 0.000 0.893 30 A CB -0.905 18.106 19.000 0.017 0.000 1.131 30 A HN 0.791 nan 8.150 nan 0.000 0.530 31 Y N 3.484 123.969 120.300 0.307 0.000 2.544 31 Y HA 0.218 4.767 4.550 -0.000 0.000 0.330 31 Y C -1.654 174.443 175.900 0.327 0.000 1.136 31 Y CA -1.417 56.883 58.100 0.333 0.000 1.417 31 Y CB 0.153 38.848 38.460 0.392 0.000 1.229 31 Y HN 0.525 nan 8.280 nan 0.000 0.532 32 P HA -0.025 nan 4.420 nan 0.000 0.268 32 P C 0.137 177.675 177.300 0.396 0.000 1.205 32 P CA 0.211 63.521 63.100 0.350 0.000 0.771 32 P CB 1.058 32.948 31.700 0.318 0.000 0.858 33 A N 3.852 126.785 122.820 0.188 0.000 1.940 33 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 33 A C 2.080 179.896 177.584 0.386 0.000 1.176 33 A CA 2.124 54.218 52.037 0.095 0.000 0.631 33 A CB -1.562 17.235 19.000 -0.339 0.000 0.814 33 A HN 0.563 nan 8.150 nan 0.000 0.446 34 A N -1.211 121.751 122.820 0.237 0.000 2.178 34 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 34 A C 1.740 179.457 177.584 0.222 0.000 1.157 34 A CA 1.288 53.440 52.037 0.191 0.000 0.689 34 A CB -0.338 18.735 19.000 0.121 0.000 0.787 34 A HN 0.374 nan 8.150 nan 0.000 0.465 35 L N -1.154 120.250 121.223 0.300 0.000 2.418 35 L HA 0.284 4.624 4.340 -0.000 0.000 0.218 35 L C 0.627 177.562 176.870 0.107 0.000 1.125 35 L CA 1.028 56.007 54.840 0.232 0.000 0.835 35 L CB -0.700 41.498 42.059 0.232 0.000 0.953 35 L HN 0.301 nan 8.230 nan 0.000 0.454 36 L N -0.061 121.182 121.223 0.035 0.000 2.354 36 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 36 L C -2.302 174.490 176.870 -0.131 0.000 1.008 36 L CA -1.888 52.772 54.840 -0.300 0.000 0.819 36 L CB 2.433 43.842 42.059 -1.083 0.000 1.339 36 L HN -0.203 nan 8.230 nan 0.000 0.420 37 P HA 0.083 nan 4.420 nan 0.000 0.274 37 P C 0.079 177.392 177.300 0.021 0.000 1.237 37 P CA -0.277 62.813 63.100 -0.017 0.000 0.793 37 P CB 1.101 32.783 31.700 -0.029 0.000 0.977 38 A N 3.436 126.328 122.820 0.119 0.000 1.917 38 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 38 A C 2.201 179.861 177.584 0.127 0.000 1.182 38 A CA 2.196 54.342 52.037 0.181 0.000 0.633 38 A CB -1.209 17.863 19.000 0.120 0.000 0.819 38 A HN 0.699 nan 8.150 nan 0.000 0.448 39 R N -0.684 119.847 120.500 0.051 0.000 2.120 39 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 39 R C 1.960 178.264 176.300 0.006 0.000 1.123 39 R CA 1.822 57.940 56.100 0.029 0.000 0.975 39 R CB -0.688 29.615 30.300 0.005 0.000 0.866 39 R HN 0.352 nan 8.270 nan 0.000 0.446 40 S N 0.835 116.497 115.700 -0.062 0.000 2.357 40 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 40 S C 1.517 176.069 174.600 -0.080 0.000 1.031 40 S CA 1.213 59.323 58.200 -0.150 0.000 0.982 40 S CB -0.342 62.664 63.200 -0.323 0.000 0.853 40 S HN 0.495 nan 8.310 nan 0.000 0.458 41 W N 1.846 123.168 121.300 0.036 0.000 2.338 41 W HA -0.128 4.532 4.660 -0.000 0.000 0.304 41 W C 2.744 179.291 176.519 0.048 0.000 1.212 41 W CA 1.004 58.382 57.345 0.055 0.000 1.264 41 W CB -0.923 28.568 29.460 0.051 0.000 1.142 41 W HN 0.186 nan 8.180 nan 0.000 0.512 42 T N 0.158 114.864 114.554 0.253 0.000 2.746 42 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 42 T C 1.963 176.728 174.700 0.108 0.000 1.039 42 T CA 1.728 63.919 62.100 0.151 0.000 1.142 42 T CB -0.674 68.255 68.868 0.103 0.000 0.866 42 T HN 0.216 nan 8.240 nan 0.000 0.444 43 A N 1.101 123.967 122.820 0.078 0.000 1.877 43 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 43 A C 2.314 179.929 177.584 0.052 0.000 1.186 43 A CA 1.225 53.284 52.037 0.038 0.000 0.620 43 A CB -0.867 18.132 19.000 -0.002 0.000 0.822 43 A HN 0.462 nan 8.150 nan 0.000 0.443 44 L N -1.026 120.257 121.223 0.100 0.000 2.017 44 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 44 L C 2.642 179.612 176.870 0.166 0.000 1.073 44 L CA 1.133 56.066 54.840 0.155 0.000 0.745 44 L CB -0.392 41.841 42.059 0.290 0.000 0.894 44 L HN 0.340 nan 8.230 nan 0.000 0.432 45 M N -0.895 118.811 119.600 0.177 0.000 2.460 45 M HA -0.073 4.406 4.480 -0.000 0.000 0.263 45 M C 2.241 178.584 176.300 0.072 0.000 1.071 45 M CA 1.183 56.557 55.300 0.123 0.000 1.096 45 M CB -1.206 31.471 32.600 0.128 0.000 1.408 45 M HN 0.244 nan 8.290 nan 0.000 0.463 46 A N -0.793 122.065 122.820 0.063 0.000 2.169 46 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 46 A C 0.918 178.515 177.584 0.022 0.000 1.153 46 A CA 1.084 53.143 52.037 0.037 0.000 0.756 46 A CB -0.162 18.856 19.000 0.030 0.000 0.813 46 A HN 0.373 nan 8.150 nan 0.000 0.471 47 D N -1.051 119.364 120.400 0.025 0.000 2.992 47 D HA 0.274 4.913 4.640 -0.000 0.000 0.372 47 D C 0.872 177.187 176.300 0.025 0.000 1.374 47 D CA -0.225 53.779 54.000 0.008 0.000 0.769 47 D CB -0.291 40.495 40.800 -0.023 0.000 1.215 47 D HN 0.200 nan 8.370 nan 0.000 0.473 48 L N 0.223 121.465 121.223 0.030 0.000 2.191 48 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 48 L C -0.680 176.212 176.870 0.037 0.000 1.103 48 L CA 1.075 55.927 54.840 0.020 0.000 0.769 48 L CB -1.026 41.014 42.059 -0.031 0.000 0.908 48 L HN 0.133 nan 8.230 nan 0.000 0.438 49 P HA -0.104 nan 4.420 nan 0.000 0.222 49 P C 0.019 177.340 177.300 0.035 0.000 1.147 49 P CA 1.221 64.336 63.100 0.026 0.000 0.790 49 P CB 0.099 31.807 31.700 0.013 0.000 0.780 50 N N -1.047 117.670 118.700 0.027 0.000 2.696 50 N HA 0.058 4.798 4.740 -0.000 0.000 0.308 50 N C -0.810 174.680 175.510 -0.034 0.000 1.915 50 N CA -0.251 52.799 53.050 0.001 0.000 0.906 50 N CB -0.208 38.261 38.487 -0.030 0.000 1.284 50 N HN 0.182 nan 8.380 nan 0.000 0.488 51 H N 0.463 119.481 119.070 -0.086 0.000 2.787 51 H HA 0.197 4.753 4.556 -0.000 0.000 0.275 51 H C -0.122 175.198 175.328 -0.013 0.000 1.183 51 H CA -0.161 55.801 56.048 -0.143 0.000 1.290 51 H CB -0.600 29.197 29.762 0.058 0.000 1.438 51 H HN 0.189 nan 8.280 nan 0.000 0.487 52 F N 3.063 122.934 119.950 -0.132 0.000 3.048 52 F HA -0.289 4.238 4.527 -0.000 0.000 0.269 52 F C 1.652 177.431 175.800 -0.034 0.000 0.960 52 F CA 1.024 58.945 58.000 -0.131 0.000 0.909 52 F CB -1.531 37.328 39.000 -0.235 0.000 0.837 52 F HN 0.889 nan 8.300 nan 0.000 0.768 53 G N -1.157 107.695 108.800 0.088 0.000 2.199 53 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.254 53 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.254 53 G C 0.022 174.979 174.900 0.095 0.000 0.982 53 G CA 0.261 45.409 45.100 0.081 0.000 0.632 53 G HN 0.529 nan 8.290 nan 0.000 0.529 54 E N 0.215 120.500 120.200 0.141 0.000 2.277 54 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 54 E C -1.505 175.179 176.600 0.141 0.000 0.901 54 E CA -0.930 55.556 56.400 0.144 0.000 0.782 54 E CB 1.694 31.507 29.700 0.187 0.000 1.228 54 E HN 0.068 nan 8.360 nan 0.000 0.424 55 D N 1.207 121.663 120.400 0.094 0.000 2.393 55 D HA 0.224 4.864 4.640 -0.000 0.000 0.232 55 D C -0.289 176.043 176.300 0.053 0.000 1.192 55 D CA -0.234 53.806 54.000 0.066 0.000 0.882 55 D CB 0.769 41.593 40.800 0.039 0.000 1.038 55 D HN 0.491 nan 8.370 nan 0.000 0.499 56 A N 3.155 126.001 122.820 0.042 0.000 2.460 56 A HA 0.206 4.526 4.320 -0.000 0.000 0.258 56 A C 0.912 178.465 177.584 -0.052 0.000 1.300 56 A CA -0.302 51.713 52.037 -0.036 0.000 0.913 56 A CB -0.410 18.477 19.000 -0.188 0.000 1.031 56 A HN 0.510 nan 8.150 nan 0.000 0.512 57 S N -0.187 115.502 115.700 -0.019 0.000 2.573 57 S HA 0.556 5.026 4.470 -0.000 0.000 0.277 57 S C -0.169 174.419 174.600 -0.020 0.000 1.346 57 S CA -0.016 58.174 58.200 -0.017 0.000 1.034 57 S CB 0.591 63.789 63.200 -0.003 0.000 0.879 57 S HN 0.329 nan 8.310 nan 0.000 0.528 58 L N 1.040 122.253 121.223 -0.017 0.000 2.359 58 L HA 0.492 4.832 4.340 -0.000 0.000 0.256 58 L C -0.057 176.806 176.870 -0.011 0.000 1.026 58 L CA -1.238 53.592 54.840 -0.018 0.000 0.828 58 L CB 1.585 43.632 42.059 -0.020 0.000 1.406 58 L HN 0.841 nan 8.230 nan 0.000 0.413 59 D N 0.246 120.639 120.400 -0.011 0.000 2.382 59 D HA -0.078 4.562 4.640 -0.000 0.000 0.240 59 D C 0.487 176.784 176.300 -0.005 0.000 1.146 59 D CA -0.177 53.818 54.000 -0.007 0.000 0.897 59 D CB 1.723 42.518 40.800 -0.008 0.000 1.197 59 D HN 0.736 nan 8.370 nan 0.000 0.432 60 E N 1.528 121.727 120.200 -0.002 0.000 2.070 60 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 60 E C 2.010 178.611 176.600 0.001 0.000 1.004 60 E CA 1.503 57.904 56.400 0.001 0.000 0.805 60 E CB -0.215 29.487 29.700 0.002 0.000 0.744 60 E HN 0.645 nan 8.360 nan 0.000 0.451 61 A N 0.486 123.305 122.820 -0.001 0.000 1.883 61 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 61 A C 2.410 179.992 177.584 -0.003 0.000 1.186 61 A CA 2.004 54.040 52.037 -0.001 0.000 0.624 61 A CB -0.712 18.285 19.000 -0.004 0.000 0.822 61 A HN 0.307 nan 8.150 nan 0.000 0.444 62 S N -0.896 114.799 115.700 -0.008 0.000 2.368 62 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 62 S C 2.188 176.784 174.600 -0.007 0.000 1.030 62 S CA 1.158 59.350 58.200 -0.013 0.000 0.999 62 S CB -0.387 62.802 63.200 -0.019 0.000 0.844 62 S HN 0.568 nan 8.310 nan 0.000 0.459 63 R N 1.246 121.745 120.500 -0.002 0.000 2.083 63 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 63 R C 2.383 178.692 176.300 0.015 0.000 1.137 63 R CA 1.931 58.035 56.100 0.007 0.000 0.951 63 R CB -1.259 29.046 30.300 0.009 0.000 0.851 63 R HN 0.473 nan 8.270 nan 0.000 0.434 64 G N 0.641 109.449 108.800 0.014 0.000 2.422 64 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 64 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 64 G C 1.423 176.335 174.900 0.020 0.000 1.146 64 G CA 0.212 45.323 45.100 0.019 0.000 0.769 64 G HN 0.339 nan 8.290 nan 0.000 0.547 65 Q N 0.047 119.855 119.800 0.013 0.000 2.084 65 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 65 Q C 2.733 178.750 176.000 0.027 0.000 0.978 65 Q CA 0.875 56.687 55.803 0.014 0.000 0.844 65 Q CB -0.197 28.539 28.738 -0.004 0.000 0.898 65 Q HN 0.567 nan 8.270 nan 0.000 0.426 66 I N 0.608 121.187 120.570 0.013 0.000 2.202 66 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 66 I C 2.526 178.665 176.117 0.037 0.000 1.091 66 I CA 1.055 62.366 61.300 0.019 0.000 1.368 66 I CB -0.269 37.726 38.000 -0.007 0.000 1.058 66 I HN 0.268 nan 8.210 nan 0.000 0.410 67 E N 0.553 120.770 120.200 0.029 0.000 2.085 67 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 67 E C 2.287 178.900 176.600 0.021 0.000 0.994 67 E CA 1.688 58.107 56.400 0.032 0.000 0.801 67 E CB -0.022 29.711 29.700 0.055 0.000 0.743 67 E HN 0.334 nan 8.360 nan 0.000 0.453 68 S N -0.711 115.010 115.700 0.035 0.000 2.370 68 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 68 S C 1.913 176.526 174.600 0.022 0.000 1.033 68 S CA 1.452 59.671 58.200 0.031 0.000 1.011 68 S CB -0.543 62.680 63.200 0.039 0.000 0.852 68 S HN 0.577 nan 8.310 nan 0.000 0.457 69 Y N 1.746 122.003 120.300 -0.071 0.000 2.145 69 Y HA -0.020 4.530 4.550 -0.000 0.000 0.286 69 Y C 1.901 177.713 175.900 -0.148 0.000 1.145 69 Y CA 1.791 59.836 58.100 -0.092 0.000 1.148 69 Y CB -0.496 37.905 38.460 -0.099 0.000 0.981 69 Y HN 0.262 nan 8.280 nan 0.000 0.507 70 L N -1.003 120.021 121.223 -0.331 0.000 2.017 70 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 70 L C 2.414 179.047 176.870 -0.396 0.000 1.073 70 L CA 1.210 55.651 54.840 -0.665 0.000 0.745 70 L CB -0.829 40.675 42.059 -0.924 0.000 0.894 70 L HN 0.130 nan 8.230 nan 0.000 0.432 71 V N 0.147 119.977 119.914 -0.140 0.000 2.295 71 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 71 V C 2.709 178.781 176.094 -0.035 0.000 1.049 71 V CA 1.868 64.174 62.300 0.011 0.000 1.024 71 V CB -0.847 31.004 31.823 0.046 0.000 0.648 71 V HN 0.492 nan 8.190 nan 0.000 0.447 72 A N -0.185 122.575 122.820 -0.100 0.000 2.067 72 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 72 A C 1.723 179.231 177.584 -0.126 0.000 1.158 72 A CA 1.568 53.551 52.037 -0.090 0.000 0.661 72 A CB -0.368 18.584 19.000 -0.079 0.000 0.801 72 A HN 0.632 nan 8.150 nan 0.000 0.452 73 N N -0.417 118.142 118.700 -0.235 0.000 2.234 73 N HA 0.310 5.049 4.740 -0.000 0.000 0.227 73 N C 0.253 175.714 175.510 -0.081 0.000 1.151 73 N CA 0.514 53.431 53.050 -0.221 0.000 0.865 73 N CB 0.567 38.775 38.487 -0.465 0.000 1.066 73 N HN 0.431 nan 8.380 nan 0.000 0.515 74 A N 0.480 123.311 122.820 0.019 0.000 2.327 74 A HA 0.534 4.854 4.320 -0.000 0.000 0.255 74 A C 1.551 179.218 177.584 0.138 0.000 1.099 74 A CA 0.239 52.394 52.037 0.197 0.000 0.801 74 A CB 0.313 19.471 19.000 0.265 0.000 1.062 74 A HN 0.224 nan 8.150 nan 0.000 0.496 75 A N 0.285 123.204 122.820 0.164 0.000 1.986 75 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 75 A C 1.241 178.864 177.584 0.065 0.000 1.171 75 A CA 2.176 54.274 52.037 0.102 0.000 0.640 75 A CB -0.566 18.494 19.000 0.099 0.000 0.811 75 A HN 0.880 nan 8.150 nan 0.000 0.451 76 D N -0.395 120.043 120.400 0.064 0.000 2.388 76 D HA 0.097 4.736 4.640 -0.000 0.000 0.221 76 D C 0.499 176.822 176.300 0.037 0.000 1.133 76 D CA 0.418 54.444 54.000 0.043 0.000 0.831 76 D CB -0.804 40.018 40.800 0.037 0.000 0.962 76 D HN 0.368 nan 8.370 nan 0.000 0.502 77 S N -0.831 114.892 115.700 0.039 0.000 2.603 77 S HA 0.497 4.967 4.470 -0.000 0.000 0.268 77 S C 0.830 175.440 174.600 0.015 0.000 1.317 77 S CA -0.383 57.832 58.200 0.024 0.000 1.012 77 S CB 0.650 63.857 63.200 0.012 0.000 0.926 77 S HN 0.428 nan 8.310 nan 0.000 0.539 78 S N 0.768 116.475 115.700 0.011 0.000 2.558 78 S HA 0.504 4.974 4.470 -0.000 0.000 0.291 78 S C 1.026 175.630 174.600 0.006 0.000 1.306 78 S CA 0.172 58.377 58.200 0.008 0.000 1.056 78 S CB -1.109 62.095 63.200 0.007 0.000 0.836 78 S HN 2.336 nan 8.310 nan 0.000 0.504 93 P HA 0.349 nan 4.420 nan 0.000 0.269 93 P C 0.191 177.399 177.300 -0.153 0.000 1.209 93 P CA -0.571 62.443 63.100 -0.143 0.000 0.776 93 P CB 0.830 32.420 31.700 -0.184 0.000 0.876 94 L N 0.891 122.042 121.223 -0.120 0.000 2.590 94 L HA 0.229 4.569 4.340 -0.000 0.000 0.227 94 L C 1.029 177.849 176.870 -0.084 0.000 1.099 94 L CA 0.775 55.574 54.840 -0.068 0.000 0.872 94 L CB -0.603 41.463 42.059 0.012 0.000 1.088 94 L HN 0.387 nan 8.230 nan 0.000 0.479 95 R N -0.978 119.389 120.500 -0.220 0.000 2.561 95 R HA 0.378 4.717 4.340 -0.000 0.000 0.297 95 R C 0.962 176.951 176.300 -0.518 0.000 0.969 95 R CA -0.508 55.355 56.100 -0.395 0.000 0.879 95 R CB 2.063 32.111 30.300 -0.420 0.000 1.178 95 R HN -0.086 nan 8.270 nan 0.000 0.445 96 I N 0.944 121.133 120.570 -0.635 0.000 2.208 96 I HA -0.326 3.843 4.170 -0.000 0.000 0.245 96 I C 2.177 177.659 176.117 -1.058 0.000 1.097 96 I CA 1.869 62.765 61.300 -0.673 0.000 1.363 96 I CB -0.172 37.477 38.000 -0.586 0.000 1.051 96 I HN 0.656 nan 8.210 nan 0.000 0.413 97 S N -0.170 114.761 115.700 -1.282 0.000 2.547 97 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 97 S C 1.480 175.473 174.600 -1.011 0.000 0.980 97 S CA 0.739 57.821 58.200 -1.863 0.000 0.941 97 S CB -0.200 62.279 63.200 -1.201 0.000 0.763 97 S HN 0.420 nan 8.310 nan 0.000 0.532 98 E N 0.569 120.371 120.200 -0.663 0.000 2.498 98 E HA 0.337 4.687 4.350 -0.000 0.000 0.203 98 E C 0.111 176.514 176.600 -0.328 0.000 1.013 98 E CA -0.173 55.997 56.400 -0.383 0.000 0.927 98 E CB 0.220 29.750 29.700 -0.283 0.000 1.012 98 E HN 0.569 nan 8.360 nan 0.000 0.482 99 L N 1.678 122.633 121.223 -0.447 0.000 2.461 99 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 99 L C -1.219 175.474 176.870 -0.295 0.000 1.197 99 L CA -1.273 53.333 54.840 -0.389 0.000 0.836 99 L CB 0.131 41.841 42.059 -0.581 0.000 1.105 99 L HN -0.171 nan 8.230 nan 0.000 0.477 100 P HA -0.228 nan 4.420 nan 0.000 0.215 100 P C 1.387 178.701 177.300 0.022 0.000 1.163 100 P CA 1.651 64.728 63.100 -0.038 0.000 0.894 100 P CB -0.122 31.590 31.700 0.022 0.000 0.791 101 W N -1.073 120.262 121.300 0.058 0.000 2.363 101 W HA -0.141 4.519 4.660 -0.000 0.000 0.296 101 W C 1.859 178.439 176.519 0.102 0.000 1.212 101 W CA 0.314 57.691 57.345 0.052 0.000 1.260 101 W CB -1.763 27.713 29.460 0.026 0.000 1.131 101 W HN -0.069 nan 8.180 nan 0.000 0.530 102 F N 2.762 122.259 119.950 -0.754 0.000 2.113 102 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 102 F C 2.575 178.317 175.800 -0.095 0.000 1.103 102 F CA 2.091 59.683 58.000 -0.680 0.000 1.248 102 F CB -0.302 38.039 39.000 -1.099 0.000 0.999 102 F HN -0.384 nan 8.300 nan 0.000 0.475 103 K N 0.377 120.858 120.400 0.136 0.000 2.057 103 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 103 K C 2.224 178.871 176.600 0.077 0.000 1.049 103 K CA 1.596 57.953 56.287 0.118 0.000 0.931 103 K CB -0.643 31.878 32.500 0.036 0.000 0.714 103 K HN 0.316 nan 8.250 nan 0.000 0.440 104 R N 1.145 121.685 120.500 0.068 0.000 2.073 104 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 104 R C 2.014 178.336 176.300 0.037 0.000 1.134 104 R CA 1.359 57.493 56.100 0.058 0.000 0.952 104 R CB 0.105 30.452 30.300 0.078 0.000 0.850 104 R HN -0.069 nan 8.270 nan 0.000 0.433 105 K N -0.247 120.175 120.400 0.037 0.000 2.062 105 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 105 K C 2.000 178.485 176.600 -0.191 0.000 1.051 105 K CA 1.595 57.840 56.287 -0.069 0.000 0.941 105 K CB -0.420 32.047 32.500 -0.056 0.000 0.719 105 K HN 0.455 nan 8.250 nan 0.000 0.440 106 H N 0.283 119.267 119.070 -0.143 0.000 2.502 106 H HA 0.114 4.670 4.556 -0.000 0.000 0.283 106 H C 1.811 177.101 175.328 -0.063 0.000 1.015 106 H CA 0.913 56.869 56.048 -0.153 0.000 1.298 106 H CB 0.065 29.641 29.762 -0.309 0.000 1.411 106 H HN 0.231 nan 8.280 nan 0.000 0.556 107 A N 0.661 123.513 122.820 0.053 0.000 1.933 107 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 107 A C 1.661 179.254 177.584 0.016 0.000 1.175 107 A CA 2.006 54.065 52.037 0.037 0.000 0.628 107 A CB -0.186 18.832 19.000 0.030 0.000 0.814 107 A HN 0.288 nan 8.150 nan 0.000 0.444 108 D N -0.809 119.590 120.400 -0.002 0.000 2.194 108 D HA -0.036 4.604 4.640 -0.000 0.000 0.204 108 D C 1.687 177.979 176.300 -0.015 0.000 0.964 108 D CA 0.894 54.888 54.000 -0.011 0.000 0.846 108 D CB 0.026 40.813 40.800 -0.021 0.000 0.962 108 D HN 0.448 nan 8.370 nan 0.000 0.490 109 E N -0.411 119.775 120.200 -0.024 0.000 2.447 109 E HA 0.121 4.471 4.350 -0.000 0.000 0.204 109 E C -0.109 176.490 176.600 -0.002 0.000 0.977 109 E CA 0.107 56.490 56.400 -0.029 0.000 0.950 109 E CB 1.732 31.386 29.700 -0.076 0.000 0.975 109 E HN 0.005 nan 8.360 nan 0.000 0.496 110 V N 2.809 122.737 119.914 0.024 0.000 2.357 110 V HA 0.161 4.281 4.120 -0.000 0.000 0.284 110 V C 0.366 176.475 176.094 0.026 0.000 1.018 110 V CA -0.755 61.569 62.300 0.039 0.000 0.841 110 V CB 1.391 33.263 31.823 0.081 0.000 0.991 110 V HN 0.111 nan 8.190 nan 0.000 0.437 111 S N 6.915 122.624 115.700 0.016 0.000 2.593 111 S HA 0.309 4.779 4.470 -0.000 0.000 0.269 111 S C -1.121 173.487 174.600 0.014 0.000 1.334 111 S CA -0.806 57.401 58.200 0.012 0.000 1.015 111 S CB 1.089 64.293 63.200 0.007 0.000 0.912 111 S HN 0.561 nan 8.310 nan 0.000 0.541 112 P HA -0.119 nan 4.420 nan 0.000 0.218 112 P C 1.697 179.002 177.300 0.009 0.000 1.148 112 P CA 0.905 64.011 63.100 0.010 0.000 0.822 112 P CB -0.133 31.571 31.700 0.007 0.000 0.784 113 R N -0.507 119.997 120.500 0.008 0.000 2.090 113 R HA 0.055 4.395 4.340 -0.000 0.000 0.228 113 R C 2.470 178.774 176.300 0.008 0.000 1.110 113 R CA 1.246 57.350 56.100 0.007 0.000 0.973 113 R CB -1.772 28.531 30.300 0.005 0.000 0.869 113 R HN 0.197 nan 8.270 nan 0.000 0.440 114 M N 0.313 119.918 119.600 0.009 0.000 2.108 114 M HA -0.086 4.393 4.480 -0.000 0.000 0.261 114 M C 2.329 178.637 176.300 0.014 0.000 1.066 114 M CA 1.921 57.227 55.300 0.010 0.000 1.107 114 M CB -0.442 32.163 32.600 0.009 0.000 1.356 114 M HN 0.292 nan 8.290 nan 0.000 0.406 115 L N 0.399 121.633 121.223 0.017 0.000 2.056 115 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 115 L C 2.361 179.239 176.870 0.012 0.000 1.078 115 L CA 2.183 57.033 54.840 0.017 0.000 0.749 115 L CB -1.008 41.061 42.059 0.017 0.000 0.901 115 L HN 0.265 nan 8.230 nan 0.000 0.433 116 E N -0.323 119.883 120.200 0.009 0.000 2.097 116 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 116 E C 2.398 179.003 176.600 0.009 0.000 1.000 116 E CA 1.746 58.150 56.400 0.008 0.000 0.804 116 E CB -0.309 29.394 29.700 0.006 0.000 0.740 116 E HN 0.648 nan 8.360 nan 0.000 0.454 117 K N -0.744 119.662 120.400 0.010 0.000 2.103 117 K HA 0.239 4.559 4.320 -0.000 0.000 0.204 117 K C 2.423 179.033 176.600 0.016 0.000 1.052 117 K CA 0.899 57.193 56.287 0.012 0.000 0.945 117 K CB -0.865 31.641 32.500 0.010 0.000 0.722 117 K HN 0.567 nan 8.250 nan 0.000 0.443 118 A N 0.178 123.010 122.820 0.019 0.000 2.119 118 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 118 A C 1.648 179.247 177.584 0.025 0.000 1.153 118 A CA 1.247 53.300 52.037 0.026 0.000 0.692 118 A CB -0.307 18.713 19.000 0.034 0.000 0.799 118 A HN 0.289 nan 8.150 nan 0.000 0.458 119 R N -2.108 118.401 120.500 0.016 0.000 3.872 119 R HA -0.167 4.173 4.340 -0.000 0.000 0.377 119 R C 0.650 176.951 176.300 0.001 0.000 0.628 119 R CA 1.714 57.820 56.100 0.010 0.000 1.612 119 R CB -2.722 27.586 30.300 0.014 0.000 2.008 119 R HN 1.658 nan 8.270 nan 0.000 0.414 120 S N -1.856 113.846 115.700 0.002 0.000 2.535 120 S HA 0.598 5.067 4.470 -0.000 0.000 0.272 120 S C 0.449 175.043 174.600 -0.010 0.000 1.149 120 S CA -0.430 57.757 58.200 -0.021 0.000 0.888 120 S CB 1.581 64.756 63.200 -0.041 0.000 1.110 120 S HN 0.175 nan 8.310 nan 0.000 0.463 121 M N 2.514 122.092 119.600 -0.035 0.000 2.549 121 M HA 0.020 4.500 4.480 -0.000 0.000 0.260 121 M C 1.814 178.092 176.300 -0.037 0.000 1.076 121 M CA 0.976 56.274 55.300 -0.003 0.000 1.090 121 M CB -1.758 30.843 32.600 0.002 0.000 1.418 121 M HN 0.640 nan 8.290 nan 0.000 0.486 122 S N 0.909 116.541 115.700 -0.112 0.000 2.447 122 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 122 S C 1.216 175.879 174.600 0.105 0.000 1.006 122 S CA 0.563 58.702 58.200 -0.102 0.000 0.957 122 S CB -0.426 62.666 63.200 -0.180 0.000 0.773 122 S HN 0.465 nan 8.310 nan 0.000 0.507 123 N N 1.391 120.151 118.700 0.101 0.000 3.245 123 N HA 0.123 4.863 4.740 -0.000 0.000 0.296 123 N C 0.630 176.260 175.510 0.200 0.000 1.254 123 N CA -0.314 52.821 53.050 0.141 0.000 1.190 123 N CB -0.904 37.638 38.487 0.091 0.000 1.460 123 N HN 0.212 nan 8.380 nan 0.000 0.538 124 C N 0.212 119.694 119.300 0.302 0.000 2.403 124 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 124 C C 2.478 177.687 174.990 0.366 0.000 1.248 124 C CA 0.901 60.181 59.018 0.437 0.000 1.762 124 C CB -1.445 26.653 27.740 0.597 0.000 2.014 124 C HN 0.724 nan 8.230 nan 0.000 0.486 125 A N 0.468 123.431 122.820 0.238 0.000 2.119 125 A HA 0.305 4.625 4.320 -0.000 0.000 0.217 125 A C 2.289 179.940 177.584 0.113 0.000 1.153 125 A CA 1.407 53.539 52.037 0.159 0.000 0.692 125 A CB -0.556 18.506 19.000 0.104 0.000 0.799 125 A HN 0.595 nan 8.150 nan 0.000 0.458 126 A N -1.643 121.241 122.820 0.107 0.000 2.067 126 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 126 A C 1.908 179.514 177.584 0.036 0.000 1.158 126 A CA 1.704 53.779 52.037 0.064 0.000 0.661 126 A CB -0.632 18.405 19.000 0.061 0.000 0.801 126 A HN 0.595 nan 8.150 nan 0.000 0.452 127 C N -2.356 116.963 119.300 0.030 0.000 3.095 127 C HA 0.285 4.745 4.460 -0.000 0.000 0.472 127 C C 0.474 175.369 174.990 -0.158 0.000 1.348 127 C CA -0.573 58.392 59.018 -0.088 0.000 2.206 127 C CB -0.469 27.172 27.740 -0.166 0.000 3.088 127 C HN 0.549 nan 8.230 nan 0.000 0.599 128 H N 1.931 121.068 119.070 0.113 0.000 2.661 128 H HA 0.184 4.740 4.556 -0.000 0.000 0.290 128 H C 1.142 176.473 175.328 0.005 0.000 1.082 128 H CA 0.432 56.527 56.048 0.078 0.000 1.234 128 H CB 1.141 30.991 29.762 0.146 0.000 1.387 128 H HN 0.409 nan 8.280 nan 0.000 0.476 129 T N -0.518 114.085 114.554 0.081 0.000 2.915 129 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 129 T C 1.877 176.574 174.700 -0.005 0.000 1.071 129 T CA 0.916 63.035 62.100 0.032 0.000 1.132 129 T CB 0.020 68.898 68.868 0.018 0.000 0.878 129 T HN 0.549 nan 8.240 nan 0.000 0.479 130 G N -0.035 108.742 108.800 -0.038 0.000 3.371 130 G HA2 0.526 4.486 3.960 -0.000 0.000 0.248 130 G HA3 0.526 4.486 3.960 -0.000 0.000 0.248 130 G C 1.427 176.175 174.900 -0.253 0.000 1.161 130 G CA 0.297 45.330 45.100 -0.111 0.000 0.796 130 G HN 0.603 nan 8.290 nan 0.000 0.539 131 A N 0.996 123.656 122.820 -0.266 0.000 1.884 131 A HA -0.012 4.307 4.320 -0.000 0.000 0.219 131 A C 2.296 179.737 177.584 -0.238 0.000 1.197 131 A CA 2.570 54.340 52.037 -0.444 0.000 0.637 131 A CB -0.729 18.240 19.000 -0.053 0.000 0.827 131 A HN 0.605 nan 8.150 nan 0.000 0.450 132 E N -1.146 119.001 120.200 -0.089 0.000 2.338 132 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 132 E C 1.914 178.492 176.600 -0.036 0.000 1.007 132 E CA 1.864 58.247 56.400 -0.029 0.000 0.849 132 E CB -1.075 28.617 29.700 -0.013 0.000 0.774 132 E HN 0.911 nan 8.360 nan 0.000 0.506 133 R N -0.512 119.940 120.500 -0.080 0.000 2.359 133 R HA 0.526 4.866 4.340 -0.000 0.000 0.231 133 R C 2.026 178.281 176.300 -0.076 0.000 0.913 133 R CA 1.035 57.099 56.100 -0.061 0.000 1.075 133 R CB -1.028 29.238 30.300 -0.057 0.000 1.087 133 R HN 1.431 nan 8.270 nan 0.000 0.515 134 G N -0.009 108.708 108.800 -0.138 0.000 2.143 134 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 134 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 134 G C 0.066 174.860 174.900 -0.178 0.000 0.991 134 G CA 0.359 45.425 45.100 -0.057 0.000 0.689 134 G HN 0.483 nan 8.290 nan 0.000 0.522 135 L N -0.010 120.957 121.223 -0.428 0.000 2.280 135 L HA 0.769 5.109 4.340 -0.000 0.000 0.287 135 L C 0.143 176.683 176.870 -0.550 0.000 1.023 135 L CA -0.948 53.720 54.840 -0.287 0.000 0.819 135 L CB 0.839 42.809 42.059 -0.149 0.000 1.212 135 L HN 0.062 nan 8.230 nan 0.000 0.420 136 F N 0.000 119.923 119.950 -0.046 0.000 2.286 136 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 136 F CA 0.000 57.898 58.000 -0.170 0.000 1.383 136 F CB 0.000 38.800 39.000 -0.334 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574