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 1qiv_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.012 176.000 0.020 0.000 1.003 3 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 3 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 4 L N 3.705 124.947 121.223 0.031 0.000 2.325 4 L HA 0.595 4.948 4.340 0.022 0.000 0.279 4 L C -0.195 176.699 176.870 0.040 0.000 1.054 4 L CA 0.325 55.196 54.840 0.052 0.000 0.804 4 L CB 1.810 43.917 42.059 0.080 0.000 1.200 4 L HN 0.418 nan 8.230 nan 0.000 0.436 5 T N -0.105 114.469 114.554 0.033 0.000 2.945 5 T HA 0.537 4.900 4.350 0.022 0.000 0.286 5 T C 0.988 175.710 174.700 0.036 0.000 1.025 5 T CA -0.021 62.093 62.100 0.023 0.000 1.039 5 T CB 1.412 70.282 68.868 0.003 0.000 1.068 5 T HN 0.633 nan 8.240 nan 0.000 0.497 6 E N -0.029 120.191 120.200 0.033 0.000 2.331 6 E HA -0.150 4.213 4.350 0.022 0.000 0.199 6 E C 1.695 178.316 176.600 0.036 0.000 1.008 6 E CA 1.759 58.185 56.400 0.044 0.000 0.843 6 E CB -0.762 28.957 29.700 0.032 0.000 0.761 6 E HN 0.894 nan 8.360 nan 0.000 0.507 7 E N -0.620 119.586 120.200 0.010 0.000 2.033 7 E HA -0.176 4.187 4.350 0.022 0.000 0.189 7 E C 2.413 178.985 176.600 -0.046 0.000 0.979 7 E CA 0.950 57.343 56.400 -0.012 0.000 0.802 7 E CB -0.023 29.662 29.700 -0.025 0.000 0.763 7 E HN 0.633 nan 8.360 nan 0.000 0.449 8 Q N 0.416 120.169 119.800 -0.079 0.000 2.096 8 Q HA -0.167 4.186 4.340 0.022 0.000 0.204 8 Q C 2.244 178.147 176.000 -0.163 0.000 0.982 8 Q CA 1.759 57.423 55.803 -0.232 0.000 0.850 8 Q CB -0.133 28.499 28.738 -0.177 0.000 0.901 8 Q HN 0.355 nan 8.270 nan 0.000 0.422 9 I N 0.226 120.863 120.570 0.111 0.000 2.264 9 I HA -0.292 3.891 4.170 0.022 0.000 0.248 9 I C 2.247 178.548 176.117 0.307 0.000 1.111 9 I CA 1.101 62.599 61.300 0.331 0.000 1.382 9 I CB -0.330 37.824 38.000 0.257 0.000 1.060 9 I HN 0.176 nan 8.210 nan 0.000 0.418 10 A N 0.068 122.971 122.820 0.138 0.000 2.014 10 A HA -0.132 4.201 4.320 0.022 0.000 0.218 10 A C 2.173 179.816 177.584 0.099 0.000 1.163 10 A CA 1.165 53.260 52.037 0.097 0.000 0.652 10 A CB -0.404 18.623 19.000 0.044 0.000 0.808 10 A HN 0.440 nan 8.150 nan 0.000 0.449 11 E N -1.304 118.918 120.200 0.037 0.000 2.285 11 E HA -0.048 4.315 4.350 0.022 0.000 0.194 11 E C 1.147 177.847 176.600 0.167 0.000 0.997 11 E CA 0.504 56.914 56.400 0.016 0.000 0.845 11 E CB -0.132 29.488 29.700 -0.134 0.000 0.782 11 E HN 0.625 nan 8.360 nan 0.000 0.491 12 F N 1.177 121.291 119.950 0.274 0.000 2.367 12 F HA -0.001 4.540 4.527 0.022 0.000 0.298 12 F C 2.239 178.418 175.800 0.632 0.000 1.094 12 F CA 0.744 59.011 58.000 0.444 0.000 1.409 12 F CB 0.010 39.245 39.000 0.392 0.000 1.064 12 F HN -0.144 nan 8.300 nan 0.000 0.528 13 K N 0.581 121.300 120.400 0.531 0.000 2.243 13 K HA -0.057 4.276 4.320 0.022 0.000 0.201 13 K C 1.876 178.598 176.600 0.204 0.000 1.051 13 K CA 1.015 57.369 56.287 0.112 0.000 0.970 13 K CB -0.172 32.198 32.500 -0.217 0.000 0.755 13 K HN 0.207 nan 8.250 nan 0.000 0.465 14 E N -0.479 119.858 120.200 0.229 0.000 2.016 14 E HA -0.107 4.256 4.350 0.022 0.000 0.190 14 E C 1.842 178.590 176.600 0.248 0.000 0.985 14 E CA 0.986 57.495 56.400 0.182 0.000 0.802 14 E CB -0.154 29.628 29.700 0.136 0.000 0.762 14 E HN 0.346 nan 8.360 nan 0.000 0.448 15 A N 0.958 123.995 122.820 0.362 0.000 1.917 15 A HA -0.240 4.093 4.320 0.022 0.000 0.219 15 A C 1.994 179.840 177.584 0.437 0.000 1.182 15 A CA 1.476 53.775 52.037 0.436 0.000 0.633 15 A CB -0.959 18.428 19.000 0.645 0.000 0.819 15 A HN 0.422 nan 8.150 nan 0.000 0.448 16 F N 1.265 121.374 119.950 0.266 0.000 2.120 16 F HA -0.207 4.333 4.527 0.021 0.000 0.300 16 F C 2.543 178.329 175.800 -0.023 0.000 1.095 16 F CA 1.986 59.892 58.000 -0.156 0.000 1.249 16 F CB -0.331 38.651 39.000 -0.031 0.000 0.995 16 F HN 0.197 nan 8.300 nan 0.000 0.480 17 S N 0.470 116.261 115.700 0.151 0.000 2.442 17 S HA -0.108 4.375 4.470 0.022 0.000 0.236 17 S C 2.114 176.688 174.600 -0.044 0.000 1.007 17 S CA 0.913 59.138 58.200 0.041 0.000 0.965 17 S CB -0.398 62.848 63.200 0.077 0.000 0.773 17 S HN 0.365 nan 8.310 nan 0.000 0.504 18 L N -0.440 120.757 121.223 -0.043 0.000 2.056 18 L HA -0.101 4.252 4.340 0.022 0.000 0.207 18 L C 1.949 178.647 176.870 -0.286 0.000 1.078 18 L CA 1.426 56.163 54.840 -0.172 0.000 0.749 18 L CB -0.468 41.443 42.059 -0.247 0.000 0.901 18 L HN 0.328 nan 8.230 nan 0.000 0.433 19 F N 0.029 119.844 119.950 -0.225 0.000 2.118 19 F HA -0.147 4.395 4.527 0.025 0.000 0.293 19 F C 1.444 177.060 175.800 -0.306 0.000 1.102 19 F CA 0.696 58.531 58.000 -0.276 0.000 1.247 19 F CB -0.357 38.398 39.000 -0.408 0.000 1.017 19 F HN 0.031 nan 8.300 nan 0.000 0.475 20 D N 0.977 121.223 120.400 -0.256 0.000 2.600 20 D HA 0.003 4.656 4.640 0.022 0.000 0.226 20 D C 1.087 177.321 176.300 -0.111 0.000 1.119 20 D CA 0.160 54.017 54.000 -0.238 0.000 1.051 20 D CB -0.017 40.558 40.800 -0.375 0.000 1.106 20 D HN 0.055 nan 8.370 nan 0.000 0.491 21 K N 1.374 121.727 120.400 -0.079 0.000 2.147 21 K HA -0.130 4.203 4.320 0.022 0.000 0.205 21 K C 0.926 177.507 176.600 -0.032 0.000 1.049 21 K CA 0.982 57.237 56.287 -0.053 0.000 0.936 21 K CB -0.116 32.354 32.500 -0.050 0.000 0.722 21 K HN 0.473 nan 8.250 nan 0.000 0.446 22 D N 0.123 120.507 120.400 -0.026 0.000 2.336 22 D HA 0.032 4.685 4.640 0.022 0.000 0.229 22 D C 0.925 177.224 176.300 -0.002 0.000 1.061 22 D CA 0.426 54.419 54.000 -0.011 0.000 0.875 22 D CB -0.445 40.351 40.800 -0.007 0.000 0.904 22 D HN 0.223 nan 8.370 nan 0.000 0.525 23 G N 2.111 110.910 108.800 -0.002 0.000 2.379 23 G HA2 -0.321 3.652 3.960 0.022 0.000 0.297 23 G HA3 -0.321 3.652 3.960 0.022 0.000 0.297 23 G C 0.488 175.410 174.900 0.037 0.000 1.004 23 G CA 0.678 45.790 45.100 0.020 0.000 0.921 23 G HN 0.600 nan 8.290 nan 0.000 0.511 24 D N -0.949 119.475 120.400 0.040 0.000 2.340 24 D HA 0.318 4.971 4.640 0.022 0.000 0.217 24 D C 1.664 178.016 176.300 0.087 0.000 1.081 24 D CA 0.439 54.469 54.000 0.049 0.000 0.842 24 D CB -0.421 40.400 40.800 0.034 0.000 0.934 24 D HN 1.430 nan 8.370 nan 0.000 0.511 25 G N 0.576 109.466 108.800 0.151 0.000 2.159 25 G HA2 -0.236 3.737 3.960 0.022 0.000 0.256 25 G HA3 -0.236 3.737 3.960 0.022 0.000 0.256 25 G C 0.331 175.435 174.900 0.340 0.000 0.977 25 G CA 0.627 45.884 45.100 0.262 0.000 0.652 25 G HN 0.878 nan 8.290 nan 0.000 0.531 26 T N -1.585 113.092 114.554 0.205 0.000 2.912 26 T HA 0.735 5.098 4.350 0.022 0.000 0.299 26 T C -0.313 174.387 174.700 -0.000 0.000 1.052 26 T CA -0.876 61.317 62.100 0.155 0.000 0.996 26 T CB 2.433 71.357 68.868 0.094 0.000 1.070 26 T HN 0.559 nan 8.240 nan 0.000 0.465 27 I N 3.362 123.899 120.570 -0.054 0.000 2.392 27 I HA 0.470 4.653 4.170 0.022 0.000 0.295 27 I C 1.086 177.177 176.117 -0.043 0.000 0.985 27 I CA -0.676 60.543 61.300 -0.136 0.000 1.221 27 I CB 1.931 39.773 38.000 -0.262 0.000 1.366 27 I HN 0.971 nan 8.210 nan 0.000 0.467 28 T N -0.416 114.122 114.554 -0.026 0.000 2.922 28 T HA 0.266 4.629 4.350 0.022 0.000 0.281 28 T C 1.139 175.843 174.700 0.007 0.000 1.005 28 T CA -0.104 61.994 62.100 -0.003 0.000 0.982 28 T CB 1.477 70.345 68.868 0.001 0.000 1.158 28 T HN 0.700 nan 8.240 nan 0.000 0.566 29 T N -1.131 113.430 114.554 0.012 0.000 2.857 29 T HA -0.009 4.354 4.350 0.022 0.000 0.266 29 T C 1.660 176.375 174.700 0.024 0.000 1.048 29 T CA 0.651 62.763 62.100 0.019 0.000 1.139 29 T CB -0.462 68.415 68.868 0.016 0.000 0.874 29 T HN 0.659 nan 8.240 nan 0.000 0.455 30 K N 1.416 121.826 120.400 0.016 0.000 2.026 30 K HA -0.081 4.252 4.320 0.022 0.000 0.208 30 K C 2.545 179.156 176.600 0.019 0.000 1.048 30 K CA 1.734 58.029 56.287 0.014 0.000 0.929 30 K CB -0.173 32.331 32.500 0.007 0.000 0.713 30 K HN 0.535 nan 8.250 nan 0.000 0.439 31 E N 0.813 121.025 120.200 0.019 0.000 2.110 31 E HA -0.188 4.175 4.350 0.022 0.000 0.193 31 E C 2.015 178.666 176.600 0.086 0.000 0.988 31 E CA 0.743 57.159 56.400 0.027 0.000 0.804 31 E CB -0.093 29.612 29.700 0.007 0.000 0.745 31 E HN 0.096 nan 8.360 nan 0.000 0.458 32 L N 0.965 122.253 121.223 0.109 0.000 2.056 32 L HA -0.035 4.318 4.340 0.022 0.000 0.207 32 L C 2.204 179.153 176.870 0.131 0.000 1.078 32 L CA 2.115 57.064 54.840 0.183 0.000 0.749 32 L CB -0.920 41.204 42.059 0.107 0.000 0.901 32 L HN 0.090 nan 8.230 nan 0.000 0.433 33 G N -1.587 107.257 108.800 0.072 0.000 2.446 33 G HA2 -0.338 3.635 3.960 0.022 0.000 0.217 33 G HA3 -0.338 3.635 3.960 0.022 0.000 0.217 33 G C 1.543 176.462 174.900 0.032 0.000 1.168 33 G CA 1.490 46.619 45.100 0.048 0.000 0.771 33 G HN 0.521 nan 8.290 nan 0.000 0.551 34 T N -0.928 113.637 114.554 0.019 0.000 2.788 34 T HA -0.087 4.276 4.350 0.022 0.000 0.268 34 T C 2.262 176.948 174.700 -0.024 0.000 1.044 34 T CA 1.582 63.678 62.100 -0.007 0.000 1.139 34 T CB -0.403 68.454 68.868 -0.018 0.000 0.867 34 T HN 0.018 nan 8.240 nan 0.000 0.454 35 V N 1.327 121.228 119.914 -0.022 0.000 2.323 35 V HA -0.087 4.046 4.120 0.022 0.000 0.244 35 V C 2.873 178.954 176.094 -0.022 0.000 1.041 35 V CA 1.615 63.865 62.300 -0.083 0.000 1.025 35 V CB -0.593 31.114 31.823 -0.194 0.000 0.656 35 V HN 0.403 nan 8.190 nan 0.000 0.451 36 M N -0.365 119.263 119.600 0.047 0.000 2.082 36 M HA -0.201 4.292 4.480 0.022 0.000 0.258 36 M C 2.299 178.607 176.300 0.014 0.000 1.069 36 M CA 1.866 57.197 55.300 0.053 0.000 1.102 36 M CB -1.337 31.305 32.600 0.069 0.000 1.336 36 M HN 0.285 nan 8.290 nan 0.000 0.404 37 R N 0.076 120.578 120.500 0.003 0.000 2.081 37 R HA -0.111 4.242 4.340 0.022 0.000 0.235 37 R C 2.353 178.636 176.300 -0.029 0.000 1.131 37 R CA 1.885 57.979 56.100 -0.010 0.000 0.960 37 R CB -0.581 29.713 30.300 -0.010 0.000 0.856 37 R HN 0.549 nan 8.270 nan 0.000 0.436 38 S N 1.041 116.715 115.700 -0.043 0.000 2.419 38 S HA -0.107 4.376 4.470 0.022 0.000 0.235 38 S C 1.613 176.169 174.600 -0.073 0.000 1.019 38 S CA 0.989 59.152 58.200 -0.062 0.000 0.982 38 S CB -0.277 62.874 63.200 -0.080 0.000 0.789 38 S HN 0.261 nan 8.310 nan 0.000 0.490 39 L N 1.528 122.712 121.223 -0.065 0.000 2.851 39 L HA 0.391 4.744 4.340 0.022 0.000 0.237 39 L C 1.596 178.435 176.870 -0.051 0.000 1.257 39 L CA 0.055 54.848 54.840 -0.077 0.000 1.061 39 L CB -0.776 41.247 42.059 -0.059 0.000 1.372 39 L HN 0.521 nan 8.230 nan 0.000 0.493 40 G N -0.424 108.351 108.800 -0.042 0.000 2.200 40 G HA2 -0.262 3.711 3.960 0.022 0.000 0.267 40 G HA3 -0.262 3.711 3.960 0.022 0.000 0.267 40 G C 0.365 175.260 174.900 -0.009 0.000 0.993 40 G CA 0.238 45.321 45.100 -0.028 0.000 0.701 40 G HN 0.424 nan 8.290 nan 0.000 0.524 41 Q N -0.436 119.365 119.800 0.001 0.000 2.214 41 Q HA 0.515 4.868 4.340 0.022 0.000 0.251 41 Q C -0.036 175.973 176.000 0.015 0.000 0.936 41 Q CA -0.446 55.368 55.803 0.017 0.000 0.894 41 Q CB 1.033 29.792 28.738 0.035 0.000 1.252 41 Q HN 0.428 nan 8.270 nan 0.000 0.448 42 N N 1.446 120.157 118.700 0.018 0.000 2.703 42 N HA 0.218 4.971 4.740 0.022 0.000 0.283 42 N C -2.443 173.078 175.510 0.019 0.000 1.851 42 N CA -0.724 52.335 53.050 0.015 0.000 0.826 42 N CB 0.885 39.377 38.487 0.009 0.000 1.239 42 N HN 0.312 nan 8.380 nan 0.000 0.495 43 P HA 0.134 nan 4.420 nan 0.000 0.274 43 P C 0.146 177.458 177.300 0.021 0.000 1.237 43 P CA -0.161 62.955 63.100 0.026 0.000 0.793 43 P CB 0.733 32.454 31.700 0.034 0.000 0.977 44 T N -2.551 112.014 114.554 0.018 0.000 2.862 44 T HA 0.132 4.495 4.350 0.022 0.000 0.276 44 T C 1.390 176.100 174.700 0.016 0.000 0.974 44 T CA -0.579 61.529 62.100 0.015 0.000 0.966 44 T CB 0.858 69.734 68.868 0.012 0.000 1.072 44 T HN 0.558 nan 8.240 nan 0.000 0.538 45 E N 1.140 121.348 120.200 0.013 0.000 2.058 45 E HA -0.245 4.118 4.350 0.022 0.000 0.194 45 E C 2.218 178.826 176.600 0.013 0.000 0.997 45 E CA 1.751 58.159 56.400 0.013 0.000 0.801 45 E CB -1.182 28.524 29.700 0.010 0.000 0.746 45 E HN 0.766 nan 8.360 nan 0.000 0.450 46 A N 1.757 124.584 122.820 0.012 0.000 1.873 46 A HA -0.282 4.051 4.320 0.022 0.000 0.218 46 A C 2.163 179.755 177.584 0.013 0.000 1.193 46 A CA 2.203 54.247 52.037 0.011 0.000 0.629 46 A CB -0.783 18.223 19.000 0.010 0.000 0.826 46 A HN 0.438 nan 8.150 nan 0.000 0.447 47 E N -0.341 119.868 120.200 0.016 0.000 2.077 47 E HA -0.136 4.227 4.350 0.022 0.000 0.193 47 E C 2.025 178.638 176.600 0.022 0.000 0.989 47 E CA 1.100 57.511 56.400 0.019 0.000 0.800 47 E CB -0.290 29.423 29.700 0.022 0.000 0.746 47 E HN 0.615 nan 8.360 nan 0.000 0.452 48 L N 0.639 121.876 121.223 0.023 0.000 2.012 48 L HA -0.293 4.060 4.340 0.022 0.000 0.210 48 L C 2.720 179.602 176.870 0.020 0.000 1.073 48 L CA 1.487 56.343 54.840 0.027 0.000 0.748 48 L CB -0.390 41.686 42.059 0.027 0.000 0.891 48 L HN 0.206 nan 8.230 nan 0.000 0.431 49 Q N -0.296 119.513 119.800 0.016 0.000 2.135 49 Q HA -0.240 4.113 4.340 0.022 0.000 0.204 49 Q C 1.727 177.733 176.000 0.010 0.000 0.981 49 Q CA 1.863 57.673 55.803 0.012 0.000 0.856 49 Q CB 0.110 28.854 28.738 0.011 0.000 0.902 49 Q HN 0.454 nan 8.270 nan 0.000 0.425 50 D N -0.578 119.829 120.400 0.011 0.000 2.149 50 D HA -0.114 4.539 4.640 0.022 0.000 0.201 50 D C 1.687 177.992 176.300 0.008 0.000 0.972 50 D CA 1.048 55.053 54.000 0.009 0.000 0.835 50 D CB -0.077 40.729 40.800 0.010 0.000 0.966 50 D HN 0.303 nan 8.370 nan 0.000 0.476 51 M N 0.004 119.611 119.600 0.012 0.000 2.159 51 M HA -0.090 4.403 4.480 0.022 0.000 0.263 51 M C 2.077 178.377 176.300 0.001 0.000 1.063 51 M CA 1.066 56.372 55.300 0.010 0.000 1.110 51 M CB 0.043 32.657 32.600 0.022 0.000 1.374 51 M HN -0.001 nan 8.290 nan 0.000 0.411 52 I N -0.349 120.224 120.570 0.004 0.000 2.500 52 I HA -0.212 3.971 4.170 0.022 0.000 0.252 52 I C 1.605 177.723 176.117 0.002 0.000 1.142 52 I CA 1.268 62.569 61.300 0.001 0.000 1.451 52 I CB -0.733 37.270 38.000 0.005 0.000 1.093 52 I HN 0.413 nan 8.210 nan 0.000 0.430 53 N N 0.746 119.447 118.700 0.002 0.000 2.084 53 N HA -0.182 4.571 4.740 0.022 0.000 0.190 53 N C 1.704 177.212 175.510 -0.004 0.000 1.030 53 N CA 0.928 53.978 53.050 0.001 0.000 0.849 53 N CB 0.057 38.545 38.487 0.002 0.000 1.012 53 N HN 0.246 nan 8.380 nan 0.000 0.423 54 E N 0.275 120.471 120.200 -0.007 0.000 2.171 54 E HA -0.174 4.189 4.350 0.022 0.000 0.197 54 E C 1.886 178.473 176.600 -0.022 0.000 0.997 54 E CA 1.186 57.578 56.400 -0.013 0.000 0.810 54 E CB 0.010 29.702 29.700 -0.013 0.000 0.738 54 E HN 0.349 nan 8.360 nan 0.000 0.467 55 V N -0.362 119.539 119.914 -0.021 0.000 3.565 55 V HA 0.037 4.170 4.120 0.022 0.000 0.260 55 V C 0.507 176.593 176.094 -0.014 0.000 1.231 55 V CA 0.300 62.583 62.300 -0.028 0.000 1.100 55 V CB 0.318 32.122 31.823 -0.032 0.000 0.807 55 V HN -0.124 nan 8.190 nan 0.000 0.454 56 D N 1.558 121.956 120.400 -0.004 0.000 2.540 56 D HA 0.317 4.970 4.640 0.022 0.000 0.237 56 D C 1.474 177.772 176.300 -0.003 0.000 1.181 56 D CA 0.767 54.769 54.000 0.004 0.000 1.119 56 D CB 0.766 41.570 40.800 0.008 0.000 1.119 56 D HN 0.493 nan 8.370 nan 0.000 0.498 57 A N 3.460 126.274 122.820 -0.010 0.000 1.978 57 A HA -0.182 4.151 4.320 0.022 0.000 0.220 57 A C 1.652 179.231 177.584 -0.009 0.000 1.170 57 A CA 1.592 53.620 52.037 -0.016 0.000 0.636 57 A CB -0.124 18.860 19.000 -0.027 0.000 0.810 57 A HN 0.601 nan 8.150 nan 0.000 0.448 58 D N -1.641 118.758 120.400 -0.002 0.000 2.427 58 D HA 0.244 4.897 4.640 0.022 0.000 0.224 58 D C 1.096 177.399 176.300 0.005 0.000 1.157 58 D CA 0.521 54.522 54.000 0.002 0.000 0.828 58 D CB -0.830 39.974 40.800 0.005 0.000 0.974 58 D HN 0.528 nan 8.370 nan 0.000 0.498 59 G N 2.575 111.377 108.800 0.004 0.000 2.291 59 G HA2 -0.479 3.494 3.960 0.022 0.000 0.287 59 G HA3 -0.479 3.494 3.960 0.022 0.000 0.287 59 G C 1.042 175.948 174.900 0.009 0.000 0.998 59 G CA 1.109 46.212 45.100 0.005 0.000 0.728 59 G HN 0.599 nan 8.290 nan 0.000 0.519 60 N N -0.151 118.556 118.700 0.013 0.000 2.443 60 N HA 0.247 5.000 4.740 0.022 0.000 0.184 60 N C 1.874 177.395 175.510 0.017 0.000 1.037 60 N CA 2.020 55.080 53.050 0.017 0.000 0.896 60 N CB -0.461 38.040 38.487 0.022 0.000 0.959 60 N HN 1.598 nan 8.380 nan 0.000 0.442 61 G N -1.506 107.304 108.800 0.017 0.000 2.313 61 G HA2 -0.256 3.717 3.960 0.022 0.000 0.215 61 G HA3 -0.256 3.717 3.960 0.022 0.000 0.215 61 G C 0.282 175.193 174.900 0.019 0.000 1.023 61 G CA 0.504 45.613 45.100 0.015 0.000 0.626 61 G HN 0.882 nan 8.290 nan 0.000 0.503 62 T N -0.943 113.627 114.554 0.026 0.000 2.841 62 T HA 0.795 5.158 4.350 0.022 0.000 0.276 62 T C -0.468 174.262 174.700 0.050 0.000 1.003 62 T CA -0.862 61.257 62.100 0.032 0.000 0.995 62 T CB 2.348 71.239 68.868 0.037 0.000 1.260 62 T HN 0.453 nan 8.240 nan 0.000 0.581 63 I N 2.989 123.598 120.570 0.066 0.000 2.382 63 I HA 0.367 4.550 4.170 0.022 0.000 0.285 63 I C -0.339 175.924 176.117 0.242 0.000 1.007 63 I CA -0.909 60.463 61.300 0.121 0.000 1.142 63 I CB 0.702 38.764 38.000 0.104 0.000 1.289 63 I HN 0.854 nan 8.210 nan 0.000 0.453 64 D N 4.387 124.924 120.400 0.229 0.000 2.432 64 D HA 0.101 4.754 4.640 0.022 0.000 0.258 64 D C 1.017 177.468 176.300 0.252 0.000 1.146 64 D CA -0.538 53.625 54.000 0.272 0.000 1.015 64 D CB 0.820 41.698 40.800 0.129 0.000 1.107 64 D HN 0.284 nan 8.370 nan 0.000 0.529 65 F N 0.799 120.546 119.950 -0.340 0.000 2.069 65 F HA -0.018 4.522 4.527 0.021 0.000 0.298 65 F C -1.079 174.631 175.800 -0.150 0.000 1.113 65 F CA 0.895 58.503 58.000 -0.654 0.000 1.214 65 F CB -1.592 36.906 39.000 -0.836 0.000 0.978 65 F HN 0.266 nan 8.300 nan 0.000 0.474 66 P HA -0.211 nan 4.420 nan 0.000 0.217 66 P C 1.240 178.406 177.300 -0.222 0.000 1.151 66 P CA 2.360 65.302 63.100 -0.263 0.000 0.849 66 P CB -0.182 31.462 31.700 -0.094 0.000 0.787 67 E N -2.296 117.853 120.200 -0.086 0.000 2.152 67 E HA -0.131 4.232 4.350 0.022 0.000 0.192 67 E C 1.764 178.334 176.600 -0.050 0.000 0.983 67 E CA 0.573 56.945 56.400 -0.048 0.000 0.818 67 E CB -0.507 29.209 29.700 0.027 0.000 0.758 67 E HN 0.238 nan 8.360 nan 0.000 0.467 68 F N 1.629 121.476 119.950 -0.172 0.000 2.098 68 F HA -0.081 4.458 4.527 0.021 0.000 0.294 68 F C 2.050 177.612 175.800 -0.397 0.000 1.107 68 F CA 0.905 58.811 58.000 -0.156 0.000 1.234 68 F CB -0.225 38.880 39.000 0.174 0.000 1.002 68 F HN -0.073 nan 8.300 nan 0.000 0.472 69 L N -0.371 120.494 121.223 -0.596 0.000 1.971 69 L HA -0.304 4.049 4.340 0.022 0.000 0.215 69 L C 2.321 178.800 176.870 -0.651 0.000 1.072 69 L CA 2.334 56.671 54.840 -0.840 0.000 0.758 69 L CB -0.968 40.562 42.059 -0.882 0.000 0.889 69 L HN 0.204 nan 8.230 nan 0.000 0.433 70 T N 0.027 114.319 114.554 -0.436 0.000 2.565 70 T HA -0.373 3.990 4.350 0.022 0.000 0.265 70 T C 1.778 176.288 174.700 -0.316 0.000 1.082 70 T CA 2.395 64.314 62.100 -0.302 0.000 1.173 70 T CB -0.364 68.379 68.868 -0.207 0.000 0.864 70 T HN 0.379 nan 8.240 nan 0.000 0.425 71 M N -0.377 119.025 119.600 -0.331 0.000 2.159 71 M HA -0.083 4.410 4.480 0.022 0.000 0.263 71 M C 2.162 178.222 176.300 -0.400 0.000 1.063 71 M CA 1.744 56.859 55.300 -0.309 0.000 1.110 71 M CB -0.327 32.111 32.600 -0.270 0.000 1.374 71 M HN 0.209 nan 8.290 nan 0.000 0.411 72 M N 0.765 119.970 119.600 -0.659 0.000 2.175 72 M HA -0.006 4.487 4.480 0.022 0.000 0.264 72 M C 2.145 178.150 176.300 -0.491 0.000 1.063 72 M CA 1.859 56.726 55.300 -0.720 0.000 1.119 72 M CB -1.111 30.719 32.600 -1.283 0.000 1.377 72 M HN 0.419 nan 8.290 nan 0.000 0.415 73 A N -0.453 122.038 122.820 -0.548 0.000 2.208 73 A HA 0.291 4.624 4.320 0.022 0.000 0.209 73 A C 1.421 178.939 177.584 -0.110 0.000 1.161 73 A CA 0.554 52.478 52.037 -0.189 0.000 0.782 73 A CB -1.070 17.833 19.000 -0.162 0.000 0.816 73 A HN 0.426 nan 8.150 nan 0.000 0.477 74 R N 0.227 120.632 120.500 -0.159 0.000 2.585 74 R HA 0.436 4.789 4.340 0.022 0.000 0.275 74 R C 0.435 176.695 176.300 -0.066 0.000 1.018 74 R CA 0.543 56.579 56.100 -0.107 0.000 1.072 74 R CB -1.347 28.883 30.300 -0.118 0.000 0.953 74 R HN 0.965 nan 8.270 nan 0.000 0.419 75 K N 1.549 121.920 120.400 -0.048 0.000 2.382 75 K HA 0.560 4.893 4.320 0.022 0.000 0.286 75 K C 0.803 177.382 176.600 -0.035 0.000 1.062 75 K CA 0.538 56.804 56.287 -0.034 0.000 1.000 75 K CB -0.236 32.247 32.500 -0.029 0.000 0.954 75 K HN 1.757 nan 8.250 nan 0.000 0.470 76 M N 2.627 122.207 119.600 -0.033 0.000 2.557 76 M HA 0.552 5.045 4.480 0.022 0.000 0.328 76 M C 0.856 177.139 176.300 -0.027 0.000 1.423 76 M CA -0.365 54.916 55.300 -0.031 0.000 1.418 76 M CB -1.492 31.087 32.600 -0.034 0.000 1.381 76 M HN 1.149 nan 8.290 nan 0.000 0.467 77 K N 1.123 121.510 120.400 -0.022 0.000 2.402 77 K HA 0.430 4.763 4.320 0.022 0.000 0.265 77 K C 0.813 177.404 176.600 -0.015 0.000 0.978 77 K CA 0.551 56.827 56.287 -0.018 0.000 0.913 77 K CB -1.097 31.395 32.500 -0.013 0.000 0.954 77 K HN 1.377 nan 8.250 nan 0.000 0.511 78 D N -0.526 119.866 120.400 -0.014 0.000 2.348 78 D HA 0.156 4.809 4.640 0.022 0.000 0.211 78 D C 2.002 178.303 176.300 0.001 0.000 0.998 78 D CA 1.692 55.686 54.000 -0.011 0.000 0.873 78 D CB -0.424 40.368 40.800 -0.014 0.000 0.925 78 D HN 0.954 nan 8.370 nan 0.000 0.524 79 T N -0.818 113.737 114.554 0.001 0.000 3.067 79 T HA 0.097 4.460 4.350 0.022 0.000 0.257 79 T C 1.197 175.903 174.700 0.011 0.000 1.105 79 T CA 0.636 62.739 62.100 0.006 0.000 1.104 79 T CB -0.310 nan 68.868 nan 0.000 0.925 79 T HN 0.397 nan 8.240 nan 0.000 0.498 80 D N 1.420 121.825 120.400 0.009 0.000 2.303 80 D HA 0.133 4.786 4.640 0.022 0.000 0.233 80 D C 0.545 176.861 176.300 0.026 0.000 1.313 80 D CA 0.802 54.810 54.000 0.013 0.000 0.883 80 D CB 0.368 41.174 40.800 0.010 0.000 1.220 80 D HN 0.388 nan 8.370 nan 0.000 0.490 81 S N 0.749 116.467 115.700 0.031 0.000 2.465 81 S HA 0.050 4.533 4.470 0.022 0.000 0.307 81 S C 1.103 175.741 174.600 0.063 0.000 1.187 81 S CA 0.103 58.328 58.200 0.042 0.000 1.141 81 S CB 0.062 63.287 63.200 0.041 0.000 1.108 81 S HN 0.448 nan 8.310 nan 0.000 0.525 82 E N 2.102 122.345 120.200 0.071 0.000 2.204 82 E HA -0.122 4.241 4.350 0.022 0.000 0.194 82 E C 1.434 178.115 176.600 0.135 0.000 0.989 82 E CA 1.145 57.611 56.400 0.109 0.000 0.824 82 E CB -0.379 29.390 29.700 0.114 0.000 0.756 82 E HN 0.535 nan 8.360 nan 0.000 0.477 83 E N 0.398 120.655 120.200 0.096 0.000 2.267 83 E HA -0.270 4.093 4.350 0.022 0.000 0.197 83 E C 1.668 178.338 176.600 0.116 0.000 0.998 83 E CA 1.519 57.974 56.400 0.091 0.000 0.830 83 E CB -0.292 29.444 29.700 0.060 0.000 0.751 83 E HN 0.684 nan 8.360 nan 0.000 0.491 84 E N -0.976 119.297 120.200 0.121 0.000 2.051 84 E HA -0.039 4.324 4.350 0.022 0.000 0.189 84 E C 2.041 178.763 176.600 0.203 0.000 0.979 84 E CA 1.153 57.634 56.400 0.136 0.000 0.803 84 E CB -0.127 29.637 29.700 0.106 0.000 0.761 84 E HN 0.362 nan 8.360 nan 0.000 0.451 85 I N 0.933 121.638 120.570 0.225 0.000 2.208 85 I HA -0.236 3.947 4.170 0.022 0.000 0.245 85 I C 2.353 178.753 176.117 0.471 0.000 1.097 85 I CA 1.269 62.770 61.300 0.335 0.000 1.363 85 I CB -0.870 37.278 38.000 0.247 0.000 1.051 85 I HN 0.006 nan 8.210 nan 0.000 0.413 86 R N 0.924 121.660 120.500 0.394 0.000 2.083 86 R HA -0.185 4.168 4.340 0.022 0.000 0.237 86 R C 2.246 178.715 176.300 0.282 0.000 1.137 86 R CA 1.664 57.980 56.100 0.359 0.000 0.951 86 R CB -0.368 30.030 30.300 0.164 0.000 0.851 86 R HN 0.408 nan 8.270 nan 0.000 0.434 87 E N -0.799 119.530 120.200 0.215 0.000 2.085 87 E HA -0.205 4.158 4.350 0.022 0.000 0.194 87 E C 1.833 178.551 176.600 0.196 0.000 0.994 87 E CA 1.255 57.753 56.400 0.163 0.000 0.801 87 E CB -0.150 29.629 29.700 0.131 0.000 0.743 87 E HN 0.515 nan 8.360 nan 0.000 0.453 88 A N 0.470 123.468 122.820 0.297 0.000 1.933 88 A HA -0.187 4.146 4.320 0.022 0.000 0.218 88 A C 1.932 179.725 177.584 0.348 0.000 1.175 88 A CA 1.047 53.321 52.037 0.394 0.000 0.628 88 A CB -0.682 18.665 19.000 0.578 0.000 0.814 88 A HN 0.395 nan 8.150 nan 0.000 0.444 89 F N 0.309 120.253 119.950 -0.010 0.000 2.186 89 F HA -0.072 4.470 4.527 0.025 0.000 0.299 89 F C 2.245 177.965 175.800 -0.135 0.000 1.090 89 F CA 1.631 59.330 58.000 -0.503 0.000 1.307 89 F CB -0.176 38.608 39.000 -0.359 0.000 1.019 89 F HN 0.123 nan 8.300 nan 0.000 0.489 90 R N -0.131 120.381 120.500 0.020 0.000 2.148 90 R HA -0.096 4.257 4.340 0.022 0.000 0.227 90 R C 2.183 178.416 176.300 -0.113 0.000 1.103 90 R CA 1.362 57.426 56.100 -0.060 0.000 0.983 90 R CB -0.306 30.013 30.300 0.031 0.000 0.874 90 R HN 0.401 nan 8.270 nan 0.000 0.451 91 V N -2.369 117.486 119.914 -0.099 0.000 2.427 91 V HA -0.134 3.999 4.120 0.022 0.000 0.248 91 V C 1.686 177.598 176.094 -0.303 0.000 1.051 91 V CA 1.357 63.541 62.300 -0.193 0.000 1.048 91 V CB -0.754 30.925 31.823 -0.240 0.000 0.666 91 V HN 0.029 nan 8.190 nan 0.000 0.456 92 F N 1.050 120.860 119.950 -0.233 0.000 2.059 92 F HA 0.134 4.671 4.527 0.016 0.000 0.289 92 F C 1.600 177.218 175.800 -0.303 0.000 1.128 92 F CA 1.558 59.407 58.000 -0.250 0.000 1.181 92 F CB -0.511 38.293 39.000 -0.326 0.000 1.012 92 F HN 0.129 nan 8.300 nan 0.000 0.473 93 D N 1.122 121.326 120.400 -0.325 0.000 2.606 93 D HA -0.040 4.613 4.640 0.022 0.000 0.234 93 D C 0.910 177.113 176.300 -0.162 0.000 1.140 93 D CA 0.355 54.160 54.000 -0.325 0.000 1.182 93 D CB -0.103 40.323 40.800 -0.623 0.000 1.130 93 D HN 0.133 nan 8.370 nan 0.000 0.485 94 K N 0.614 120.967 120.400 -0.078 0.000 2.283 94 K HA -0.111 4.222 4.320 0.022 0.000 0.202 94 K C 1.134 177.724 176.600 -0.017 0.000 1.048 94 K CA 1.208 57.471 56.287 -0.040 0.000 0.948 94 K CB 0.268 32.767 32.500 -0.002 0.000 0.742 94 K HN 0.377 nan 8.250 nan 0.000 0.458 95 D N -1.453 118.944 120.400 -0.005 0.000 2.350 95 D HA 0.056 4.709 4.640 0.022 0.000 0.213 95 D C 1.008 177.315 176.300 0.012 0.000 1.031 95 D CA 0.484 54.492 54.000 0.013 0.000 0.861 95 D CB 0.062 40.882 40.800 0.033 0.000 0.926 95 D HN 0.097 nan 8.370 nan 0.000 0.520 96 G N 1.710 110.506 108.800 -0.007 0.000 2.203 96 G HA2 -0.406 3.567 3.960 0.022 0.000 0.263 96 G HA3 -0.406 3.567 3.960 0.022 0.000 0.263 96 G C 0.941 175.865 174.900 0.039 0.000 1.012 96 G CA 0.667 45.771 45.100 0.007 0.000 0.749 96 G HN 0.595 nan 8.290 nan 0.000 0.512 97 N N 0.339 119.077 118.700 0.062 0.000 2.467 97 N HA 0.268 5.021 4.740 0.022 0.000 0.184 97 N C 1.677 177.263 175.510 0.127 0.000 1.106 97 N CA 1.254 54.372 53.050 0.114 0.000 0.892 97 N CB -0.297 38.282 38.487 0.153 0.000 0.969 97 N HN 1.624 nan 8.380 nan 0.000 0.454 98 G N -1.061 107.786 108.800 0.078 0.000 2.176 98 G HA2 -0.223 3.750 3.960 0.022 0.000 0.232 98 G HA3 -0.223 3.750 3.960 0.022 0.000 0.232 98 G C -0.745 173.994 174.900 -0.268 0.000 0.986 98 G CA 0.159 45.234 45.100 -0.041 0.000 0.643 98 G HN 0.399 nan 8.290 nan 0.000 0.522 99 Y N -0.248 120.168 120.300 0.194 0.000 2.354 99 Y HA 0.609 5.171 4.550 0.021 0.000 0.330 99 Y C 0.479 176.400 175.900 0.035 0.000 1.011 99 Y CA -1.144 57.050 58.100 0.156 0.000 1.099 99 Y CB 1.325 39.842 38.460 0.096 0.000 1.179 99 Y HN 0.114 nan 8.280 nan 0.000 0.442 100 I N 3.808 124.459 120.570 0.136 0.000 2.379 100 I HA 0.235 4.418 4.170 0.022 0.000 0.290 100 I C 0.368 176.524 176.117 0.064 0.000 1.063 100 I CA -0.098 61.206 61.300 0.006 0.000 1.351 100 I CB 0.630 38.579 38.000 -0.086 0.000 1.410 100 I HN 0.638 nan 8.210 nan 0.000 0.505 101 S N 4.855 120.577 115.700 0.035 0.000 2.687 101 S HA 0.578 5.061 4.470 0.022 0.000 0.283 101 S C 1.098 175.687 174.600 -0.019 0.000 1.170 101 S CA -0.256 57.952 58.200 0.014 0.000 1.008 101 S CB 1.882 65.083 63.200 0.001 0.000 1.026 101 S HN 0.673 nan 8.310 nan 0.000 0.541 102 A N 1.564 124.368 122.820 -0.027 0.000 1.940 102 A HA 0.117 4.450 4.320 0.022 0.000 0.219 102 A C 2.375 179.891 177.584 -0.113 0.000 1.176 102 A CA 1.991 54.005 52.037 -0.039 0.000 0.631 102 A CB -1.765 17.219 19.000 -0.027 0.000 0.814 102 A HN 1.387 nan 8.150 nan 0.000 0.446 103 A N -0.042 122.672 122.820 -0.177 0.000 1.859 103 A HA -0.260 4.073 4.320 0.022 0.000 0.217 103 A C 1.902 179.038 177.584 -0.747 0.000 1.198 103 A CA 1.870 53.642 52.037 -0.441 0.000 0.629 103 A CB -0.808 18.015 19.000 -0.295 0.000 0.830 103 A HN 0.631 nan 8.150 nan 0.000 0.446 104 E N -0.884 119.102 120.200 -0.357 0.000 2.130 104 E HA -0.223 4.140 4.350 0.022 0.000 0.196 104 E C 1.921 178.516 176.600 -0.008 0.000 0.998 104 E CA 1.282 57.598 56.400 -0.141 0.000 0.806 104 E CB -0.282 29.415 29.700 -0.007 0.000 0.738 104 E HN 0.527 nan 8.360 nan 0.000 0.459 105 L N 1.383 122.630 121.223 0.041 0.000 2.044 105 L HA -0.119 4.234 4.340 0.022 0.000 0.205 105 L C 2.297 179.220 176.870 0.089 0.000 1.075 105 L CA 1.791 56.748 54.840 0.196 0.000 0.747 105 L CB -0.710 41.427 42.059 0.131 0.000 0.903 105 L HN -0.078 nan 8.230 nan 0.000 0.435 106 R N -1.368 119.113 120.500 -0.031 0.000 2.082 106 R HA -0.227 4.126 4.340 0.022 0.000 0.234 106 R C 2.342 178.684 176.300 0.071 0.000 1.136 106 R CA 1.852 57.947 56.100 -0.008 0.000 0.935 106 R CB -0.505 29.758 30.300 -0.061 0.000 0.842 106 R HN 0.489 nan 8.270 nan 0.000 0.430 107 H N -0.116 118.963 119.070 0.014 0.000 2.357 107 H HA -0.138 4.419 4.556 0.003 0.000 0.296 107 H C 2.200 177.502 175.328 -0.042 0.000 1.108 107 H CA 1.768 57.807 56.048 -0.015 0.000 1.273 107 H CB -0.717 29.032 29.762 -0.021 0.000 1.367 107 H HN 0.104 nan 8.280 nan 0.000 0.498 108 V N 0.588 120.538 119.914 0.061 0.000 2.307 108 V HA -0.252 3.881 4.120 0.022 0.000 0.245 108 V C 2.567 178.641 176.094 -0.033 0.000 1.045 108 V CA 1.565 63.824 62.300 -0.068 0.000 1.024 108 V CB -0.414 31.263 31.823 -0.244 0.000 0.651 108 V HN 0.252 nan 8.190 nan 0.000 0.449 109 M N -0.274 119.339 119.600 0.022 0.000 2.073 109 M HA -0.183 4.310 4.480 0.022 0.000 0.258 109 M C 2.336 178.640 176.300 0.007 0.000 1.070 109 M CA 2.176 57.490 55.300 0.024 0.000 1.103 109 M CB -1.912 30.718 32.600 0.050 0.000 1.321 109 M HN 0.364 nan 8.290 nan 0.000 0.405 110 T N 0.761 115.331 114.554 0.026 0.000 2.624 110 T HA -0.195 4.168 4.350 0.022 0.000 0.268 110 T C 1.691 176.384 174.700 -0.011 0.000 1.041 110 T CA 1.950 64.060 62.100 0.016 0.000 1.159 110 T CB -0.434 68.457 68.868 0.037 0.000 0.863 110 T HN 0.298 nan 8.240 nan 0.000 0.434 111 N N 0.689 119.377 118.700 -0.020 0.000 2.364 111 N HA 0.027 4.780 4.740 0.022 0.000 0.183 111 N C 1.312 176.786 175.510 -0.060 0.000 1.022 111 N CA 0.592 53.615 53.050 -0.043 0.000 0.883 111 N CB -0.352 38.102 38.487 -0.055 0.000 0.965 111 N HN 0.382 nan 8.380 nan 0.000 0.438 112 L N -1.223 119.962 121.223 -0.063 0.000 2.612 112 L HA 0.205 4.558 4.340 0.022 0.000 0.230 112 L C 1.177 178.001 176.870 -0.076 0.000 1.140 112 L CA 0.335 55.121 54.840 -0.089 0.000 0.896 112 L CB -0.178 41.822 42.059 -0.098 0.000 1.065 112 L HN 0.257 nan 8.230 nan 0.000 0.447 113 G N -0.412 108.358 108.800 -0.050 0.000 2.159 113 G HA2 -0.241 3.732 3.960 0.022 0.000 0.256 113 G HA3 -0.241 3.732 3.960 0.022 0.000 0.256 113 G C 0.122 175.005 174.900 -0.028 0.000 0.977 113 G CA -0.108 44.968 45.100 -0.039 0.000 0.652 113 G HN 0.258 nan 8.290 nan 0.000 0.531 114 E N 0.595 120.782 120.200 -0.022 0.000 2.231 114 E HA 0.718 5.081 4.350 0.022 0.000 0.277 114 E C 0.384 176.988 176.600 0.006 0.000 0.999 114 E CA 0.369 56.766 56.400 -0.006 0.000 0.827 114 E CB 1.284 30.985 29.700 0.001 0.000 1.101 114 E HN 0.795 nan 8.360 nan 0.000 0.393 115 K N 2.612 123.018 120.400 0.010 0.000 2.463 115 K HA 0.635 4.968 4.320 0.022 0.000 0.255 115 K C -1.074 175.537 176.600 0.018 0.000 0.942 115 K CA -0.639 55.657 56.287 0.014 0.000 0.814 115 K CB 0.533 33.039 32.500 0.010 0.000 1.122 115 K HN 0.295 nan 8.250 nan 0.000 0.425 116 L N 0.618 121.854 121.223 0.022 0.000 2.354 116 L HA 0.629 4.982 4.340 0.022 0.000 0.264 116 L C 0.610 177.491 176.870 0.019 0.000 1.008 116 L CA -0.792 54.061 54.840 0.022 0.000 0.819 116 L CB 2.129 44.205 42.059 0.028 0.000 1.339 116 L HN 0.640 nan 8.230 nan 0.000 0.420 117 T N -1.026 113.537 114.554 0.016 0.000 2.860 117 T HA 0.060 4.423 4.350 0.022 0.000 0.299 117 T C 0.506 175.213 174.700 0.013 0.000 1.045 117 T CA -0.300 61.808 62.100 0.013 0.000 1.071 117 T CB 0.651 69.525 68.868 0.011 0.000 0.985 117 T HN 0.588 nan 8.240 nan 0.000 0.537 118 D N 0.946 121.353 120.400 0.011 0.000 2.182 118 D HA -0.121 4.532 4.640 0.022 0.000 0.201 118 D C 2.106 178.410 176.300 0.007 0.000 0.986 118 D CA 1.386 55.392 54.000 0.009 0.000 0.847 118 D CB -0.016 40.788 40.800 0.007 0.000 0.942 118 D HN 0.822 nan 8.370 nan 0.000 0.467 119 E N 0.722 120.927 120.200 0.007 0.000 2.107 119 E HA -0.107 4.256 4.350 0.022 0.000 0.191 119 E C 1.761 178.366 176.600 0.008 0.000 0.982 119 E CA 0.736 57.140 56.400 0.006 0.000 0.809 119 E CB -0.408 29.295 29.700 0.005 0.000 0.756 119 E HN 0.290 nan 8.360 nan 0.000 0.459 120 E N 1.210 121.416 120.200 0.010 0.000 2.049 120 E HA -0.205 4.158 4.350 0.022 0.000 0.198 120 E C 2.360 178.969 176.600 0.015 0.000 1.007 120 E CA 1.760 58.168 56.400 0.013 0.000 0.809 120 E CB -0.246 29.465 29.700 0.018 0.000 0.749 120 E HN 0.147 nan 8.360 nan 0.000 0.450 121 V N 2.200 122.124 119.914 0.017 0.000 2.343 121 V HA -0.243 3.890 4.120 0.022 0.000 0.247 121 V C 1.837 177.938 176.094 0.011 0.000 1.051 121 V CA 2.019 64.330 62.300 0.018 0.000 1.036 121 V CB -0.518 31.314 31.823 0.014 0.000 0.654 121 V HN 0.178 nan 8.190 nan 0.000 0.451 122 D N 0.491 120.895 120.400 0.007 0.000 2.097 122 D HA -0.155 4.498 4.640 0.022 0.000 0.195 122 D C 2.409 178.711 176.300 0.003 0.000 0.989 122 D CA 1.804 55.806 54.000 0.004 0.000 0.827 122 D CB -0.341 40.460 40.800 0.002 0.000 0.966 122 D HN 0.615 nan 8.370 nan 0.000 0.456 123 E N 1.019 121.221 120.200 0.003 0.000 2.160 123 E HA -0.156 4.207 4.350 0.022 0.000 0.195 123 E C 2.034 178.633 176.600 -0.001 0.000 0.991 123 E CA 1.135 57.535 56.400 0.000 0.000 0.810 123 E CB -0.712 28.988 29.700 0.000 0.000 0.742 123 E HN 0.274 nan 8.360 nan 0.000 0.466 124 M N -0.426 119.176 119.600 0.003 0.000 2.099 124 M HA -0.053 4.440 4.480 0.022 0.000 0.262 124 M C 2.410 178.708 176.300 -0.004 0.000 1.067 124 M CA 1.266 56.568 55.300 0.002 0.000 1.124 124 M CB -0.329 32.281 32.600 0.016 0.000 1.353 124 M HN 0.278 nan 8.290 nan 0.000 0.410 125 I N 0.287 120.858 120.570 0.002 0.000 2.179 125 I HA -0.293 3.890 4.170 0.022 0.000 0.242 125 I C 2.563 178.684 176.117 0.006 0.000 1.088 125 I CA 1.572 62.875 61.300 0.005 0.000 1.357 125 I CB -1.238 36.769 38.000 0.010 0.000 1.051 125 I HN 0.409 nan 8.210 nan 0.000 0.409 126 R N 1.123 121.625 120.500 0.003 0.000 2.105 126 R HA -0.182 4.171 4.340 0.022 0.000 0.239 126 R C 2.089 178.387 176.300 -0.004 0.000 1.135 126 R CA 1.893 57.994 56.100 0.001 0.000 0.967 126 R CB -0.332 29.968 30.300 -0.000 0.000 0.861 126 R HN 0.173 nan 8.270 nan 0.000 0.442 127 E N -0.584 119.610 120.200 -0.011 0.000 2.338 127 E HA -0.011 4.352 4.350 0.022 0.000 0.197 127 E C 1.550 178.135 176.600 -0.025 0.000 1.007 127 E CA 0.829 57.217 56.400 -0.020 0.000 0.849 127 E CB 0.302 29.986 29.700 -0.027 0.000 0.774 127 E HN 0.654 nan 8.360 nan 0.000 0.506 128 A N 0.048 122.857 122.820 -0.018 0.000 1.997 128 A HA 0.094 4.427 4.320 0.022 0.000 0.212 128 A C 1.229 178.815 177.584 0.004 0.000 1.178 128 A CA 0.176 52.202 52.037 -0.018 0.000 0.698 128 A CB -0.020 18.973 19.000 -0.013 0.000 0.842 128 A HN 0.312 nan 8.150 nan 0.000 0.458 129 D N -0.232 120.178 120.400 0.016 0.000 2.493 129 D HA 0.179 4.832 4.640 0.022 0.000 0.240 129 D C 0.754 177.065 176.300 0.017 0.000 1.142 129 D CA 0.450 54.467 54.000 0.029 0.000 0.872 129 D CB 0.488 41.304 40.800 0.026 0.000 1.173 129 D HN 0.319 nan 8.370 nan 0.000 0.467 130 I N 1.519 122.103 120.570 0.024 0.000 4.124 130 I HA -0.040 4.143 4.170 0.022 0.000 0.311 130 I C 1.150 177.278 176.117 0.018 0.000 1.259 130 I CA -0.000 61.308 61.300 0.013 0.000 1.315 130 I CB 0.289 38.293 38.000 0.007 0.000 1.223 130 I HN 0.333 nan 8.210 nan 0.000 0.441 131 D N 0.469 120.888 120.400 0.032 0.000 2.350 131 D HA 0.093 4.746 4.640 0.022 0.000 0.213 131 D C 1.568 177.882 176.300 0.023 0.000 1.031 131 D CA 0.809 54.827 54.000 0.031 0.000 0.861 131 D CB 0.138 40.966 40.800 0.047 0.000 0.926 131 D HN 0.286 nan 8.370 nan 0.000 0.520 132 G N 1.664 110.477 108.800 0.022 0.000 2.159 132 G HA2 -0.320 3.653 3.960 0.022 0.000 0.256 132 G HA3 -0.320 3.653 3.960 0.022 0.000 0.256 132 G C 0.626 175.531 174.900 0.008 0.000 0.977 132 G CA 0.496 45.604 45.100 0.013 0.000 0.652 132 G HN 0.542 nan 8.290 nan 0.000 0.531 133 D N 0.421 120.828 120.400 0.011 0.000 2.352 133 D HA 0.306 4.959 4.640 0.022 0.000 0.232 133 D C 1.846 178.136 176.300 -0.016 0.000 1.055 133 D CA 0.725 54.718 54.000 -0.012 0.000 0.891 133 D CB -0.815 39.968 40.800 -0.028 0.000 0.897 133 D HN 1.629 nan 8.370 nan 0.000 0.529 134 G N -0.345 108.458 108.800 0.005 0.000 2.168 134 G HA2 -0.297 3.676 3.960 0.022 0.000 0.263 134 G HA3 -0.297 3.676 3.960 0.022 0.000 0.263 134 G C 0.113 175.025 174.900 0.022 0.000 0.977 134 G CA 0.538 45.642 45.100 0.007 0.000 0.659 134 G HN 0.527 nan 8.290 nan 0.000 0.533 135 Q N -1.447 118.384 119.800 0.051 0.000 2.587 135 Q HA 0.698 5.051 4.340 0.022 0.000 0.293 135 Q C -0.904 175.198 176.000 0.171 0.000 1.083 135 Q CA -0.989 54.879 55.803 0.108 0.000 0.792 135 Q CB 2.801 31.613 28.738 0.124 0.000 1.484 135 Q HN 0.253 nan 8.270 nan 0.000 0.446 136 V N 2.379 122.423 119.914 0.215 0.000 2.448 136 V HA 0.297 4.430 4.120 0.022 0.000 0.295 136 V C -0.365 175.924 176.094 0.326 0.000 1.025 136 V CA -0.837 61.599 62.300 0.227 0.000 0.859 136 V CB 1.196 33.127 31.823 0.181 0.000 0.988 136 V HN 0.790 nan 8.190 nan 0.000 0.431 137 N N 2.992 121.839 118.700 0.246 0.000 2.643 137 N HA 0.229 4.982 4.740 0.022 0.000 0.305 137 N C 0.768 176.245 175.510 -0.055 0.000 1.283 137 N CA -0.731 52.369 53.050 0.083 0.000 0.946 137 N CB 0.512 38.975 38.487 -0.040 0.000 1.149 137 N HN 0.437 nan 8.380 nan 0.000 0.600 138 Y N -0.225 119.753 120.300 -0.535 0.000 2.109 138 Y HA -0.081 4.481 4.550 0.020 0.000 0.285 138 Y C 2.105 177.840 175.900 -0.274 0.000 1.131 138 Y CA 1.929 59.554 58.100 -0.791 0.000 1.121 138 Y CB -0.246 37.742 38.460 -0.786 0.000 0.987 138 Y HN 0.534 nan 8.280 nan 0.000 0.495 139 E N 0.811 120.904 120.200 -0.179 0.000 2.097 139 E HA -0.241 4.122 4.350 0.022 0.000 0.196 139 E C 2.072 178.578 176.600 -0.158 0.000 1.000 139 E CA 1.908 58.210 56.400 -0.162 0.000 0.804 139 E CB -0.249 29.427 29.700 -0.040 0.000 0.740 139 E HN 0.682 nan 8.360 nan 0.000 0.454 140 E N -0.879 119.276 120.200 -0.075 0.000 2.072 140 E HA -0.160 4.203 4.350 0.022 0.000 0.191 140 E C 1.976 178.551 176.600 -0.042 0.000 0.985 140 E CA 0.812 57.195 56.400 -0.030 0.000 0.801 140 E CB -0.284 29.442 29.700 0.043 0.000 0.750 140 E HN 0.194 nan 8.360 nan 0.000 0.452 141 F N 1.279 121.114 119.950 -0.192 0.000 2.095 141 F HA -0.246 4.293 4.527 0.020 0.000 0.298 141 F C 2.114 177.761 175.800 -0.254 0.000 1.104 141 F CA 1.091 58.989 58.000 -0.171 0.000 1.232 141 F CB -0.298 38.655 39.000 -0.078 0.000 0.987 141 F HN -0.194 nan 8.300 nan 0.000 0.475 142 V N 0.549 120.262 119.914 -0.334 0.000 2.252 142 V HA -0.397 3.736 4.120 0.022 0.000 0.249 142 V C 2.382 178.315 176.094 -0.267 0.000 1.056 142 V CA 2.449 64.523 62.300 -0.377 0.000 1.022 142 V CB -0.999 30.553 31.823 -0.451 0.000 0.641 142 V HN 0.410 nan 8.190 nan 0.000 0.445 143 Q N -0.387 119.289 119.800 -0.207 0.000 2.112 143 Q HA -0.283 4.070 4.340 0.022 0.000 0.206 143 Q C 2.260 178.166 176.000 -0.157 0.000 0.987 143 Q CA 2.359 58.073 55.803 -0.148 0.000 0.858 143 Q CB -0.323 28.352 28.738 -0.105 0.000 0.905 143 Q HN 0.868 nan 8.270 nan 0.000 0.420 144 M N -2.235 117.244 119.600 -0.201 0.000 2.419 144 M HA 0.035 4.528 4.480 0.022 0.000 0.264 144 M C 1.807 177.966 176.300 -0.235 0.000 1.082 144 M CA 1.244 56.426 55.300 -0.196 0.000 1.119 144 M CB -0.030 32.451 32.600 -0.198 0.000 1.398 144 M HN 0.003 nan 8.290 nan 0.000 0.453 145 M N 1.708 121.104 119.600 -0.340 0.000 2.349 145 M HA 0.100 4.593 4.480 0.022 0.000 0.266 145 M C 0.979 177.183 176.300 -0.160 0.000 1.076 145 M CA 0.967 56.081 55.300 -0.310 0.000 1.126 145 M CB -0.124 32.199 32.600 -0.463 0.000 1.392 145 M HN 0.595 nan 8.290 nan 0.000 0.440 146 T N 0.000 114.469 114.554 -0.142 0.000 3.816 146 T HA 0.000 4.363 4.350 0.022 0.000 0.228 146 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 146 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658