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 3ge4_1_I DATA FIRST_RESID 6 DATA SEQUENCE SMHATRNDLP SNTKTTMIAL LNENLAATID LALITKQAHW NLKGPQFIAV DATA SEQUENCE HEMLDGFRAE LDDHVDTIAE RAVQIGGTAY GTTQVVVKES RLKPYPTDIY DATA SEQUENCE AVHDHLVALI ERYGDVANLV RKSIKDADDA GDDDTADIFT AASRSLDKAL DATA SEQUENCE WFLEAHVQES N 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.648 174.600 0.080 0.000 1.055 6 S CA 0.000 58.258 58.200 0.097 0.000 1.107 6 S CB 0.000 63.297 63.200 0.162 0.000 0.593 7 M N 2.221 121.823 119.600 0.003 0.000 2.508 7 M HA 0.637 5.117 4.480 0.001 0.000 0.327 7 M C -0.934 175.283 176.300 -0.139 0.000 1.160 7 M CA 0.083 55.386 55.300 0.005 0.000 0.980 7 M CB 1.132 33.728 32.600 -0.007 0.000 1.693 7 M HN 0.349 nan 8.290 nan 0.000 0.452 8 H N -0.427 118.640 119.070 -0.004 0.000 2.865 8 H HA 0.710 5.266 4.556 0.001 0.000 0.372 8 H C -0.477 174.847 175.328 -0.006 0.000 1.173 8 H CA -0.608 55.436 56.048 -0.007 0.000 1.147 8 H CB 1.659 31.413 29.762 -0.013 0.000 1.805 8 H HN 0.850 nan 8.280 nan 0.000 0.553 9 A N 1.281 124.161 122.820 0.100 0.000 2.388 9 A HA 0.506 4.827 4.320 0.001 0.000 0.257 9 A C 0.088 177.703 177.584 0.053 0.000 1.095 9 A CA 0.253 52.320 52.037 0.051 0.000 0.791 9 A CB 0.164 19.183 19.000 0.032 0.000 1.029 9 A HN 0.589 nan 8.150 nan 0.000 0.489 10 T N 0.613 115.186 114.554 0.031 0.000 2.916 10 T HA 0.434 4.785 4.350 0.001 0.000 0.305 10 T C 0.629 175.336 174.700 0.011 0.000 1.119 10 T CA -0.747 61.365 62.100 0.020 0.000 1.008 10 T CB 0.938 69.816 68.868 0.016 0.000 1.129 10 T HN 0.542 nan 8.240 nan 0.000 0.480 11 R N 2.010 122.514 120.500 0.006 0.000 2.276 11 R HA 0.085 4.425 4.340 0.001 0.000 0.203 11 R C 0.893 177.193 176.300 0.001 0.000 1.017 11 R CA 0.002 56.104 56.100 0.003 0.000 1.010 11 R CB -0.874 29.427 30.300 0.001 0.000 0.900 11 R HN 0.579 nan 8.270 nan 0.000 0.469 12 N N 3.194 121.894 118.700 -0.000 0.000 2.365 12 N HA -0.122 4.618 4.740 0.001 0.000 0.265 12 N C -0.033 175.477 175.510 -0.001 0.000 1.288 12 N CA 0.428 53.477 53.050 -0.003 0.000 0.869 12 N CB 0.670 39.154 38.487 -0.005 0.000 1.071 12 N HN 0.124 nan 8.380 nan 0.000 0.480 13 D N 3.721 124.120 120.400 -0.002 0.000 2.358 13 D HA 0.033 4.673 4.640 0.001 0.000 0.224 13 D C 0.641 176.941 176.300 -0.000 0.000 1.123 13 D CA -0.274 53.725 54.000 -0.000 0.000 0.833 13 D CB -0.439 40.361 40.800 -0.001 0.000 0.946 13 D HN 0.393 nan 8.370 nan 0.000 0.505 14 L N 0.712 121.934 121.223 -0.001 0.000 2.559 14 L HA 0.092 4.433 4.340 0.001 0.000 0.282 14 L C -1.769 175.103 176.870 0.003 0.000 1.232 14 L CA -1.096 53.744 54.840 0.000 0.000 0.885 14 L CB -0.042 42.017 42.059 -0.001 0.000 1.131 14 L HN -0.139 nan 8.230 nan 0.000 0.498 15 P HA 0.002 nan 4.420 nan 0.000 0.266 15 P C 0.396 177.701 177.300 0.007 0.000 1.193 15 P CA 0.120 63.223 63.100 0.005 0.000 0.770 15 P CB 0.709 32.413 31.700 0.006 0.000 0.836 16 S N 1.986 117.690 115.700 0.007 0.000 2.380 16 S HA -0.255 4.215 4.470 0.001 0.000 0.229 16 S C 1.722 176.328 174.600 0.011 0.000 1.043 16 S CA 2.089 60.294 58.200 0.009 0.000 1.038 16 S CB -0.872 62.332 63.200 0.007 0.000 0.872 16 S HN 0.641 nan 8.310 nan 0.000 0.456 17 N N 0.576 119.282 118.700 0.011 0.000 2.244 17 N HA -0.074 4.667 4.740 0.001 0.000 0.183 17 N C 1.563 177.083 175.510 0.016 0.000 1.016 17 N CA 1.703 54.760 53.050 0.013 0.000 0.866 17 N CB -0.358 38.135 38.487 0.010 0.000 0.980 17 N HN 0.287 nan 8.380 nan 0.000 0.430 18 T N 0.335 114.898 114.554 0.015 0.000 2.746 18 T HA -0.084 4.267 4.350 0.001 0.000 0.267 18 T C 1.645 176.358 174.700 0.021 0.000 1.039 18 T CA 1.096 63.207 62.100 0.018 0.000 1.142 18 T CB -0.147 68.729 68.868 0.014 0.000 0.866 18 T HN 0.288 nan 8.240 nan 0.000 0.444 19 K N 0.813 121.224 120.400 0.018 0.000 2.009 19 K HA -0.146 4.175 4.320 0.001 0.000 0.210 19 K C 2.814 179.432 176.600 0.030 0.000 1.049 19 K CA 1.931 58.230 56.287 0.020 0.000 0.929 19 K CB -0.548 31.962 32.500 0.017 0.000 0.714 19 K HN 0.530 nan 8.250 nan 0.000 0.440 20 T N -0.993 113.578 114.554 0.029 0.000 2.777 20 T HA -0.160 4.191 4.350 0.001 0.000 0.266 20 T C 2.213 176.938 174.700 0.040 0.000 1.040 20 T CA 1.856 63.978 62.100 0.035 0.000 1.141 20 T CB -0.876 68.010 68.868 0.028 0.000 0.868 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 T N 0.112 114.687 114.554 0.036 0.000 2.857 21 T HA 0.034 4.384 4.350 0.001 0.000 0.266 21 T C 2.101 176.835 174.700 0.058 0.000 1.048 21 T CA 0.783 62.907 62.100 0.040 0.000 1.139 21 T CB -0.455 68.432 68.868 0.032 0.000 0.874 21 T HN 0.098 nan 8.240 nan 0.000 0.455 22 M N 1.014 120.649 119.600 0.058 0.000 2.132 22 M HA 0.188 4.669 4.480 0.001 0.000 0.263 22 M C 2.404 178.753 176.300 0.082 0.000 1.065 22 M CA 0.973 56.318 55.300 0.075 0.000 1.122 22 M CB -1.141 31.486 32.600 0.045 0.000 1.365 22 M HN 0.332 nan 8.290 nan 0.000 0.411 23 I N 0.216 120.826 120.570 0.067 0.000 2.208 23 I HA -0.278 3.893 4.170 0.001 0.000 0.245 23 I C 2.599 178.779 176.117 0.106 0.000 1.097 23 I CA 1.311 62.659 61.300 0.080 0.000 1.363 23 I CB -0.602 37.445 38.000 0.077 0.000 1.051 23 I HN 0.217 nan 8.210 nan 0.000 0.413 24 A N 0.574 123.449 122.820 0.091 0.000 1.877 24 A HA -0.219 4.102 4.320 0.001 0.000 0.216 24 A C 2.251 179.886 177.584 0.086 0.000 1.186 24 A CA 1.610 53.695 52.037 0.080 0.000 0.620 24 A CB -0.823 18.207 19.000 0.050 0.000 0.822 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 L N -0.323 120.960 121.223 0.101 0.000 2.017 25 L HA -0.085 4.256 4.340 0.001 0.000 0.208 25 L C 2.301 179.294 176.870 0.205 0.000 1.073 25 L CA 1.657 56.569 54.840 0.121 0.000 0.745 25 L CB -0.561 41.592 42.059 0.156 0.000 0.894 25 L HN 0.393 nan 8.230 nan 0.000 0.432 26 L N -0.364 121.009 121.223 0.250 0.000 2.046 26 L HA -0.226 4.115 4.340 0.001 0.000 0.208 26 L C 2.368 179.350 176.870 0.186 0.000 1.077 26 L CA 1.352 56.356 54.840 0.273 0.000 0.747 26 L CB -0.761 41.375 42.059 0.129 0.000 0.896 26 L HN 0.379 nan 8.230 nan 0.000 0.432 27 N N -0.316 118.473 118.700 0.148 0.000 2.244 27 N HA -0.216 4.525 4.740 0.001 0.000 0.183 27 N C 1.762 177.332 175.510 0.099 0.000 1.016 27 N CA 1.128 54.264 53.050 0.144 0.000 0.866 27 N CB -0.010 38.600 38.487 0.205 0.000 0.980 27 N HN 0.459 nan 8.380 nan 0.000 0.430 28 E N 1.072 121.315 120.200 0.072 0.000 2.051 28 E HA -0.128 4.223 4.350 0.001 0.000 0.192 28 E C 1.396 178.004 176.600 0.014 0.000 0.991 28 E CA 0.936 57.351 56.400 0.025 0.000 0.799 28 E CB 0.042 29.741 29.700 -0.002 0.000 0.748 28 E HN 0.310 nan 8.360 nan 0.000 0.449 29 N N 0.590 119.309 118.700 0.031 0.000 2.244 29 N HA -0.142 4.599 4.740 0.001 0.000 0.183 29 N C 2.026 177.569 175.510 0.055 0.000 1.016 29 N CA 0.708 53.769 53.050 0.018 0.000 0.866 29 N CB -0.137 38.380 38.487 0.049 0.000 0.980 29 N HN 0.190 nan 8.380 nan 0.000 0.430 30 L N 1.680 122.956 121.223 0.089 0.000 2.017 30 L HA -0.087 4.254 4.340 0.001 0.000 0.208 30 L C 2.277 179.174 176.870 0.045 0.000 1.073 30 L CA 1.562 56.447 54.840 0.074 0.000 0.745 30 L CB -0.863 41.247 42.059 0.085 0.000 0.894 30 L HN 0.056 nan 8.230 nan 0.000 0.432 31 A N -0.542 122.304 122.820 0.042 0.000 1.908 31 A HA -0.129 4.192 4.320 0.001 0.000 0.218 31 A C 2.449 180.033 177.584 0.000 0.000 1.181 31 A CA 1.988 54.040 52.037 0.026 0.000 0.627 31 A CB -1.213 17.801 19.000 0.023 0.000 0.818 31 A HN 0.593 nan 8.150 nan 0.000 0.445 32 A N -0.343 122.468 122.820 -0.015 0.000 1.877 32 A HA -0.095 4.225 4.320 0.001 0.000 0.216 32 A C 2.460 180.006 177.584 -0.064 0.000 1.186 32 A CA 2.584 54.595 52.037 -0.044 0.000 0.620 32 A CB -1.360 17.603 19.000 -0.062 0.000 0.822 32 A HN 0.750 nan 8.150 nan 0.000 0.443 33 T N -1.629 112.897 114.554 -0.047 0.000 2.857 33 T HA 0.001 4.352 4.350 0.001 0.000 0.266 33 T C 1.839 176.511 174.700 -0.046 0.000 1.048 33 T CA 1.296 63.361 62.100 -0.058 0.000 1.139 33 T CB -0.540 68.319 68.868 -0.015 0.000 0.874 33 T HN 0.316 nan 8.240 nan 0.000 0.455 34 I N 1.919 122.478 120.570 -0.018 0.000 2.226 34 I HA -0.126 4.045 4.170 0.001 0.000 0.245 34 I C 2.647 178.748 176.117 -0.027 0.000 1.100 34 I CA 1.692 62.985 61.300 -0.013 0.000 1.374 34 I CB -0.467 37.538 38.000 0.009 0.000 1.057 34 I HN 0.221 nan 8.210 nan 0.000 0.413 35 D N 0.988 121.371 120.400 -0.028 0.000 2.104 35 D HA -0.207 4.434 4.640 0.001 0.000 0.194 35 D C 2.038 178.298 176.300 -0.066 0.000 0.994 35 D CA 1.234 55.216 54.000 -0.030 0.000 0.830 35 D CB -0.058 40.731 40.800 -0.018 0.000 0.959 35 D HN 0.113 nan 8.370 nan 0.000 0.452 36 L N 0.304 121.462 121.223 -0.108 0.000 2.083 36 L HA -0.012 4.328 4.340 0.001 0.000 0.209 36 L C 2.195 178.976 176.870 -0.148 0.000 1.083 36 L CA 1.879 56.611 54.840 -0.180 0.000 0.752 36 L CB -0.852 41.018 42.059 -0.314 0.000 0.899 36 L HN 0.070 nan 8.230 nan 0.000 0.433 37 A N -0.947 121.810 122.820 -0.105 0.000 1.877 37 A HA -0.185 4.136 4.320 0.001 0.000 0.216 37 A C 2.116 179.635 177.584 -0.107 0.000 1.186 37 A CA 1.954 53.942 52.037 -0.081 0.000 0.620 37 A CB -0.796 18.173 19.000 -0.052 0.000 0.822 37 A HN 0.389 nan 8.150 nan 0.000 0.443 38 L N -0.358 120.813 121.223 -0.086 0.000 2.093 38 L HA -0.078 4.262 4.340 0.001 0.000 0.208 38 L C 2.363 179.139 176.870 -0.157 0.000 1.085 38 L CA 1.327 56.117 54.840 -0.084 0.000 0.755 38 L CB -0.607 41.445 42.059 -0.011 0.000 0.904 38 L HN 0.381 nan 8.230 nan 0.000 0.435 39 I N -1.089 119.375 120.570 -0.176 0.000 2.208 39 I HA -0.352 3.819 4.170 0.001 0.000 0.245 39 I C 2.283 178.156 176.117 -0.406 0.000 1.097 39 I CA 1.607 62.701 61.300 -0.344 0.000 1.363 39 I CB -0.547 37.275 38.000 -0.296 0.000 1.051 39 I HN 0.275 nan 8.210 nan 0.000 0.413 40 T N 0.519 114.940 114.554 -0.222 0.000 2.684 40 T HA -0.172 4.179 4.350 0.001 0.000 0.267 40 T C 1.985 176.486 174.700 -0.332 0.000 1.036 40 T CA 1.109 63.120 62.100 -0.149 0.000 1.148 40 T CB -0.108 68.770 68.868 0.016 0.000 0.863 40 T HN 0.167 nan 8.240 nan 0.000 0.436 41 K N 0.897 121.014 120.400 -0.472 0.000 2.057 41 K HA -0.064 4.257 4.320 0.001 0.000 0.207 41 K C 2.457 178.434 176.600 -1.038 0.000 1.049 41 K CA 1.163 56.904 56.287 -0.909 0.000 0.931 41 K CB -0.461 31.397 32.500 -1.069 0.000 0.714 41 K HN 0.307 nan 8.250 nan 0.000 0.440 42 Q N 0.909 120.379 119.800 -0.549 0.000 2.077 42 Q HA -0.124 4.217 4.340 0.001 0.000 0.206 42 Q C 1.815 177.770 176.000 -0.075 0.000 0.989 42 Q CA 2.235 57.966 55.803 -0.120 0.000 0.853 42 Q CB -0.359 28.351 28.738 -0.047 0.000 0.907 42 Q HN 0.265 nan 8.270 nan 0.000 0.418 43 A N -0.715 121.962 122.820 -0.240 0.000 1.898 43 A HA -0.196 4.125 4.320 0.001 0.000 0.216 43 A C 2.010 179.406 177.584 -0.313 0.000 1.181 43 A CA 1.716 53.571 52.037 -0.303 0.000 0.620 43 A CB -1.145 17.754 19.000 -0.168 0.000 0.819 43 A HN 0.737 nan 8.150 nan 0.000 0.442 44 H N -1.566 117.272 119.070 -0.387 0.000 2.319 44 H HA -0.224 4.333 4.556 0.001 0.000 0.297 44 H C 1.793 177.130 175.328 0.014 0.000 1.097 44 H CA 2.524 58.370 56.048 -0.336 0.000 1.285 44 H CB -0.224 29.183 29.762 -0.591 0.000 1.368 44 H HN 0.623 nan 8.280 nan 0.000 0.495 45 W N 0.410 121.729 121.300 0.031 0.000 2.418 45 W HA 0.014 4.674 4.660 0.000 0.000 0.292 45 W C 1.403 177.977 176.519 0.092 0.000 1.213 45 W CA 0.628 58.007 57.345 0.056 0.000 1.283 45 W CB -0.514 29.013 29.460 0.111 0.000 1.119 45 W HN 0.368 nan 8.180 nan 0.000 0.542 46 N N 0.476 119.346 118.700 0.284 0.000 2.236 46 N HA 0.058 4.799 4.740 0.001 0.000 0.196 46 N C 0.690 176.365 175.510 0.275 0.000 1.114 46 N CA 0.059 53.294 53.050 0.309 0.000 0.859 46 N CB 0.521 39.212 38.487 0.340 0.000 0.982 46 N HN 0.139 nan 8.380 nan 0.000 0.493 47 L N -0.562 120.724 121.223 0.105 0.000 2.436 47 L HA 0.449 4.790 4.340 0.001 0.000 0.265 47 L C -0.485 176.594 176.870 0.348 0.000 1.168 47 L CA -0.160 54.778 54.840 0.164 0.000 0.815 47 L CB 0.618 42.667 42.059 -0.017 0.000 1.109 47 L HN -0.229 nan 8.230 nan 0.000 0.462 48 K N 2.155 122.744 120.400 0.316 0.000 2.523 48 K HA 0.817 5.138 4.320 0.001 0.000 0.257 48 K C -0.591 176.120 176.600 0.185 0.000 0.932 48 K CA -0.422 55.981 56.287 0.192 0.000 0.812 48 K CB 2.194 34.763 32.500 0.116 0.000 1.326 48 K HN 1.110 nan 8.250 nan 0.000 0.433 49 G N 1.479 110.360 108.800 0.134 0.000 2.361 49 G HA2 -0.024 3.937 3.960 0.001 0.000 0.331 49 G HA3 -0.024 3.937 3.960 0.001 0.000 0.331 49 G C -2.673 172.300 174.900 0.121 0.000 1.324 49 G CA -1.028 44.141 45.100 0.115 0.000 0.984 49 G HN 0.332 nan 8.290 nan 0.000 0.586 50 P HA 0.009 nan 4.420 nan 0.000 0.220 50 P C 1.306 178.661 177.300 0.092 0.000 1.148 50 P CA 1.233 64.379 63.100 0.077 0.000 0.803 50 P CB 0.117 31.850 31.700 0.056 0.000 0.782 51 Q N -2.381 117.478 119.800 0.098 0.000 2.222 51 Q HA 0.105 4.446 4.340 0.001 0.000 0.206 51 Q C 1.233 177.272 176.000 0.065 0.000 0.877 51 Q CA -0.322 55.524 55.803 0.070 0.000 0.958 51 Q CB -0.557 28.210 28.738 0.048 0.000 1.075 51 Q HN 0.168 nan 8.270 nan 0.000 0.483 52 F N 1.445 121.388 119.950 -0.012 0.000 2.032 52 F HA -0.348 4.179 4.527 -0.000 0.000 0.297 52 F C 1.705 177.494 175.800 -0.019 0.000 1.125 52 F CA 1.821 59.804 58.000 -0.029 0.000 1.202 52 F CB -0.194 38.773 39.000 -0.055 0.000 0.958 52 F HN 0.225 nan 8.300 nan 0.000 0.491 53 I N 0.613 121.089 120.570 -0.156 0.000 2.353 53 I HA -0.047 4.123 4.170 0.001 0.000 0.248 53 I C 2.372 178.367 176.117 -0.203 0.000 1.119 53 I CA 1.586 62.724 61.300 -0.270 0.000 1.417 53 I CB -1.173 36.847 38.000 0.033 0.000 1.078 53 I HN 0.240 nan 8.210 nan 0.000 0.421 54 A N -0.349 122.398 122.820 -0.123 0.000 1.902 54 A HA -0.141 4.179 4.320 0.001 0.000 0.217 54 A C 2.351 179.831 177.584 -0.172 0.000 1.181 54 A CA 2.176 54.148 52.037 -0.109 0.000 0.623 54 A CB -1.180 17.788 19.000 -0.054 0.000 0.818 54 A HN 0.303 nan 8.150 nan 0.000 0.443 55 V N -0.692 119.092 119.914 -0.217 0.000 2.453 55 V HA -0.222 3.899 4.120 0.001 0.000 0.247 55 V C 2.408 178.322 176.094 -0.299 0.000 1.048 55 V CA 2.304 64.430 62.300 -0.291 0.000 1.049 55 V CB -1.029 30.614 31.823 -0.300 0.000 0.672 55 V HN 0.833 nan 8.190 nan 0.000 0.457 56 H N 0.961 119.740 119.070 -0.484 0.000 2.289 56 H HA -0.203 4.354 4.556 0.001 0.000 0.296 56 H C 2.297 177.517 175.328 -0.180 0.000 1.091 56 H CA 2.478 58.245 56.048 -0.468 0.000 1.274 56 H CB 0.009 29.167 29.762 -1.007 0.000 1.364 56 H HN 0.512 nan 8.280 nan 0.000 0.490 57 E N -0.256 119.831 120.200 -0.188 0.000 2.072 57 E HA -0.194 4.157 4.350 0.001 0.000 0.191 57 E C 2.401 178.855 176.600 -0.244 0.000 0.985 57 E CA 0.986 57.282 56.400 -0.173 0.000 0.801 57 E CB -0.150 29.497 29.700 -0.088 0.000 0.750 57 E HN 0.532 nan 8.360 nan 0.000 0.452 58 M N 0.866 120.290 119.600 -0.293 0.000 2.082 58 M HA -0.237 4.244 4.480 0.001 0.000 0.258 58 M C 2.084 177.945 176.300 -0.733 0.000 1.069 58 M CA 1.597 56.635 55.300 -0.437 0.000 1.102 58 M CB -0.066 32.263 32.600 -0.450 0.000 1.336 58 M HN 0.107 nan 8.290 nan 0.000 0.404 59 L N -0.302 120.525 121.223 -0.660 0.000 2.131 59 L HA -0.241 4.099 4.340 0.001 0.000 0.210 59 L C 1.933 178.527 176.870 -0.459 0.000 1.092 59 L CA 1.055 55.524 54.840 -0.618 0.000 0.759 59 L CB -0.972 40.855 42.059 -0.386 0.000 0.903 59 L HN 0.289 nan 8.230 nan 0.000 0.435 60 D N 0.303 120.406 120.400 -0.495 0.000 2.117 60 D HA -0.142 4.498 4.640 0.001 0.000 0.197 60 D C 2.161 178.330 176.300 -0.218 0.000 0.987 60 D CA 1.464 55.201 54.000 -0.438 0.000 0.829 60 D CB -0.320 40.228 40.800 -0.420 0.000 0.961 60 D HN 0.310 nan 8.370 nan 0.000 0.460 61 G N 0.063 108.761 108.800 -0.169 0.000 2.440 61 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 61 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 61 G C 1.373 176.351 174.900 0.130 0.000 1.154 61 G CA 0.374 45.459 45.100 -0.025 0.000 0.767 61 G HN 0.155 nan 8.290 nan 0.000 0.552 62 F N 1.163 121.073 119.950 -0.066 0.000 2.102 62 F HA 0.009 4.537 4.527 0.002 0.000 0.298 62 F C 2.654 178.445 175.800 -0.014 0.000 1.105 62 F CA 1.121 59.114 58.000 -0.012 0.000 1.239 62 F CB -1.057 37.954 39.000 0.018 0.000 0.991 62 F HN 0.108 nan 8.300 nan 0.000 0.474 63 R N 1.056 121.621 120.500 0.109 0.000 2.091 63 R HA -0.108 4.233 4.340 0.001 0.000 0.238 63 R C 2.176 178.468 176.300 -0.014 0.000 1.136 63 R CA 1.694 57.790 56.100 -0.006 0.000 0.959 63 R CB -1.054 29.159 30.300 -0.145 0.000 0.856 63 R HN 0.161 nan 8.270 nan 0.000 0.437 64 A N 0.672 123.478 122.820 -0.023 0.000 1.902 64 A HA -0.148 4.172 4.320 0.001 0.000 0.217 64 A C 2.044 179.611 177.584 -0.028 0.000 1.181 64 A CA 1.666 53.684 52.037 -0.031 0.000 0.623 64 A CB -0.507 18.473 19.000 -0.035 0.000 0.818 64 A HN 0.508 nan 8.150 nan 0.000 0.443 65 E N -0.212 119.996 120.200 0.013 0.000 2.051 65 E HA -0.151 4.200 4.350 0.001 0.000 0.192 65 E C 2.046 178.651 176.600 0.008 0.000 0.991 65 E CA 1.128 57.526 56.400 -0.003 0.000 0.799 65 E CB -0.319 29.431 29.700 0.082 0.000 0.748 65 E HN 0.638 nan 8.360 nan 0.000 0.449 66 L N 1.337 122.604 121.223 0.072 0.000 2.042 66 L HA -0.234 4.107 4.340 0.001 0.000 0.210 66 L C 2.111 178.992 176.870 0.019 0.000 1.076 66 L CA 1.083 55.968 54.840 0.075 0.000 0.749 66 L CB -0.426 41.651 42.059 0.031 0.000 0.893 66 L HN 0.048 nan 8.230 nan 0.000 0.432 67 D N -0.058 120.329 120.400 -0.021 0.000 2.123 67 D HA -0.190 4.451 4.640 0.001 0.000 0.196 67 D C 1.800 178.062 176.300 -0.063 0.000 0.992 67 D CA 1.235 55.214 54.000 -0.035 0.000 0.833 67 D CB -0.238 40.538 40.800 -0.041 0.000 0.954 67 D HN 0.307 nan 8.370 nan 0.000 0.455 68 D N -0.307 120.013 120.400 -0.134 0.000 2.117 68 D HA -0.118 4.522 4.640 0.001 0.000 0.198 68 D C 1.994 178.163 176.300 -0.219 0.000 0.982 68 D CA 0.887 54.761 54.000 -0.210 0.000 0.828 68 D CB -0.295 40.316 40.800 -0.316 0.000 0.967 68 D HN 0.396 nan 8.370 nan 0.000 0.464 69 H N 0.069 119.132 119.070 -0.013 0.000 2.395 69 H HA 0.012 4.568 4.556 0.001 0.000 0.299 69 H C 2.405 177.731 175.328 -0.003 0.000 1.070 69 H CA 0.366 56.410 56.048 -0.007 0.000 1.356 69 H CB -0.337 29.425 29.762 0.001 0.000 1.401 69 H HN 0.009 nan 8.280 nan 0.000 0.524 70 V N 1.498 121.466 119.914 0.090 0.000 2.287 70 V HA -0.239 3.882 4.120 0.001 0.000 0.248 70 V C 2.117 178.226 176.094 0.025 0.000 1.053 70 V CA 2.017 64.347 62.300 0.051 0.000 1.027 70 V CB -0.301 31.536 31.823 0.024 0.000 0.646 70 V HN 0.344 nan 8.190 nan 0.000 0.447 71 D N -0.257 120.143 120.400 -0.001 0.000 2.117 71 D HA -0.131 4.510 4.640 0.001 0.000 0.197 71 D C 2.297 178.586 176.300 -0.018 0.000 0.987 71 D CA 1.933 55.922 54.000 -0.017 0.000 0.829 71 D CB -0.327 40.452 40.800 -0.035 0.000 0.961 71 D HN 0.425 nan 8.370 nan 0.000 0.460 72 T N 1.026 115.574 114.554 -0.011 0.000 2.777 72 T HA -0.051 4.300 4.350 0.001 0.000 0.266 72 T C 2.267 176.948 174.700 -0.031 0.000 1.040 72 T CA 0.481 62.571 62.100 -0.018 0.000 1.141 72 T CB -0.101 68.770 68.868 0.005 0.000 0.868 72 T HN 0.138 nan 8.240 nan 0.000 0.444 73 I N 1.348 121.916 120.570 -0.003 0.000 2.142 73 I HA -0.187 3.984 4.170 0.001 0.000 0.240 73 I C 2.940 179.051 176.117 -0.010 0.000 1.078 73 I CA 1.208 62.501 61.300 -0.012 0.000 1.343 73 I CB -0.484 37.566 38.000 0.084 0.000 1.046 73 I HN 0.195 nan 8.210 nan 0.000 0.405 74 A N 0.421 123.242 122.820 0.002 0.000 1.877 74 A HA -0.238 4.083 4.320 0.001 0.000 0.216 74 A C 2.205 179.770 177.584 -0.032 0.000 1.186 74 A CA 1.812 53.843 52.037 -0.009 0.000 0.620 74 A CB -0.672 18.321 19.000 -0.011 0.000 0.822 74 A HN 0.459 nan 8.150 nan 0.000 0.443 75 E N -1.072 119.106 120.200 -0.037 0.000 2.150 75 E HA -0.205 4.146 4.350 0.001 0.000 0.193 75 E C 2.228 178.798 176.600 -0.050 0.000 0.985 75 E CA 1.071 57.443 56.400 -0.045 0.000 0.814 75 E CB -0.112 29.562 29.700 -0.043 0.000 0.752 75 E HN 0.471 nan 8.360 nan 0.000 0.466 76 R N 1.388 121.852 120.500 -0.059 0.000 2.081 76 R HA -0.107 4.233 4.340 0.001 0.000 0.235 76 R C 2.026 178.295 176.300 -0.052 0.000 1.131 76 R CA 1.635 57.692 56.100 -0.071 0.000 0.960 76 R CB -0.659 29.569 30.300 -0.121 0.000 0.856 76 R HN 0.139 nan 8.270 nan 0.000 0.436 77 A N -0.301 122.496 122.820 -0.038 0.000 1.908 77 A HA -0.116 4.205 4.320 0.001 0.000 0.218 77 A C 2.309 179.879 177.584 -0.022 0.000 1.181 77 A CA 1.882 53.910 52.037 -0.015 0.000 0.627 77 A CB -0.707 18.294 19.000 0.003 0.000 0.818 77 A HN 0.194 nan 8.150 nan 0.000 0.445 78 V N -0.330 119.560 119.914 -0.040 0.000 2.358 78 V HA -0.297 3.824 4.120 0.001 0.000 0.246 78 V C 2.581 178.655 176.094 -0.033 0.000 1.047 78 V CA 2.149 64.421 62.300 -0.046 0.000 1.035 78 V CB -0.979 30.804 31.823 -0.067 0.000 0.658 78 V HN 0.634 nan 8.190 nan 0.000 0.452 79 Q N 0.081 119.861 119.800 -0.035 0.000 2.135 79 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 79 Q C 1.965 177.954 176.000 -0.017 0.000 0.981 79 Q CA 2.022 57.807 55.803 -0.029 0.000 0.856 79 Q CB -0.272 28.445 28.738 -0.035 0.000 0.902 79 Q HN 0.867 nan 8.270 nan 0.000 0.425 80 I N -4.155 116.407 120.570 -0.014 0.000 3.806 80 I HA 0.365 4.535 4.170 0.001 0.000 0.321 80 I C 0.718 176.843 176.117 0.012 0.000 1.315 80 I CA 0.576 61.874 61.300 -0.003 0.000 1.148 80 I CB -0.076 37.920 38.000 -0.006 0.000 1.028 80 I HN 0.211 nan 8.210 nan 0.000 0.415 81 G N 0.724 109.535 108.800 0.018 0.000 2.159 81 G HA2 -0.170 3.791 3.960 0.001 0.000 0.227 81 G HA3 -0.170 3.791 3.960 0.001 0.000 0.227 81 G C 0.390 175.326 174.900 0.060 0.000 0.986 81 G CA -0.292 44.836 45.100 0.046 0.000 0.651 81 G HN 0.830 nan 8.290 nan 0.000 0.523 82 G N -1.118 107.703 108.800 0.035 0.000 2.613 82 G HA2 0.668 4.629 3.960 0.001 0.000 0.303 82 G HA3 0.668 4.629 3.960 0.001 0.000 0.303 82 G C -0.326 174.566 174.900 -0.014 0.000 1.312 82 G CA 0.317 45.438 45.100 0.034 0.000 1.036 82 G HN 0.550 nan 8.290 nan 0.000 0.513 83 T N 0.248 114.758 114.554 -0.074 0.000 2.824 83 T HA 0.597 4.948 4.350 0.001 0.000 0.280 83 T C 0.204 174.646 174.700 -0.430 0.000 0.995 83 T CA -0.048 61.872 62.100 -0.300 0.000 1.009 83 T CB 1.513 70.092 68.868 -0.481 0.000 0.955 83 T HN 0.791 nan 8.240 nan 0.000 0.452 84 A N 2.957 125.557 122.820 -0.365 0.000 2.320 84 A HA 0.617 4.937 4.320 0.001 0.000 0.287 84 A C -1.160 176.205 177.584 -0.365 0.000 1.181 84 A CA -0.419 51.468 52.037 -0.249 0.000 0.831 84 A CB -0.036 18.896 19.000 -0.114 0.000 1.102 84 A HN 0.840 nan 8.150 nan 0.000 0.513 85 Y N 1.456 121.767 120.300 0.018 0.000 2.478 85 Y HA 0.502 5.053 4.550 0.001 0.000 0.329 85 Y C 1.138 177.047 175.900 0.015 0.000 0.967 85 Y CA -0.058 58.052 58.100 0.017 0.000 1.255 85 Y CB 1.913 40.384 38.460 0.018 0.000 1.103 85 Y HN 0.725 nan 8.280 nan 0.000 0.497 86 G N 1.114 109.985 108.800 0.118 0.000 4.299 86 G HA2 0.083 4.044 3.960 0.001 0.000 0.290 86 G HA3 0.083 4.044 3.960 0.001 0.000 0.290 86 G C 0.069 175.007 174.900 0.063 0.000 1.019 86 G CA -0.350 44.795 45.100 0.075 0.000 0.790 86 G HN 0.525 nan 8.290 nan 0.000 0.452 87 T N -2.579 112.022 114.554 0.078 0.000 2.828 87 T HA 0.314 4.664 4.350 0.001 0.000 0.290 87 T C 1.658 176.390 174.700 0.053 0.000 1.019 87 T CA 0.523 62.660 62.100 0.061 0.000 1.031 87 T CB 1.382 70.289 68.868 0.066 0.000 1.001 87 T HN -0.117 nan 8.240 nan 0.000 0.531 88 T N 1.341 115.922 114.554 0.045 0.000 2.759 88 T HA -0.161 4.190 4.350 0.001 0.000 0.269 88 T C 2.027 176.749 174.700 0.038 0.000 1.042 88 T CA 1.709 63.834 62.100 0.041 0.000 1.140 88 T CB -0.370 68.523 68.868 0.040 0.000 0.864 88 T HN 0.637 nan 8.240 nan 0.000 0.455 89 Q N 0.480 120.302 119.800 0.038 0.000 2.079 89 Q HA 0.007 4.348 4.340 0.001 0.000 0.200 89 Q C 2.564 178.579 176.000 0.025 0.000 0.974 89 Q CA 0.879 56.700 55.803 0.030 0.000 0.840 89 Q CB -0.732 28.024 28.738 0.029 0.000 0.898 89 Q HN 0.362 nan 8.270 nan 0.000 0.430 90 V N -0.323 119.613 119.914 0.036 0.000 2.261 90 V HA -0.226 3.895 4.120 0.001 0.000 0.246 90 V C 2.110 178.219 176.094 0.025 0.000 1.047 90 V CA 1.527 63.844 62.300 0.028 0.000 1.015 90 V CB -0.642 31.223 31.823 0.070 0.000 0.642 90 V HN 0.183 nan 8.190 nan 0.000 0.446 91 V N -0.536 119.400 119.914 0.036 0.000 2.343 91 V HA -0.210 3.911 4.120 0.001 0.000 0.247 91 V C 2.450 178.556 176.094 0.020 0.000 1.051 91 V CA 1.967 64.284 62.300 0.029 0.000 1.036 91 V CB -0.369 31.472 31.823 0.031 0.000 0.654 91 V HN 0.435 nan 8.190 nan 0.000 0.451 92 V N 0.327 120.255 119.914 0.022 0.000 2.626 92 V HA -0.216 3.905 4.120 0.001 0.000 0.252 92 V C 2.694 178.796 176.094 0.012 0.000 1.067 92 V CA 2.550 64.862 62.300 0.020 0.000 1.081 92 V CB -0.291 31.547 31.823 0.025 0.000 0.686 92 V HN 0.678 nan 8.190 nan 0.000 0.468 93 K N -1.096 119.308 120.400 0.006 0.000 2.137 93 K HA 0.007 4.327 4.320 0.001 0.000 0.202 93 K C 1.864 178.459 176.600 -0.009 0.000 1.052 93 K CA 1.193 57.477 56.287 -0.004 0.000 0.961 93 K CB -0.261 32.232 32.500 -0.013 0.000 0.741 93 K HN 0.555 nan 8.250 nan 0.000 0.452 94 E N 0.173 120.369 120.200 -0.007 0.000 2.389 94 E HA 0.078 4.428 4.350 0.001 0.000 0.199 94 E C 0.373 176.968 176.600 -0.008 0.000 0.978 94 E CA 0.137 56.530 56.400 -0.011 0.000 0.912 94 E CB 0.368 30.062 29.700 -0.011 0.000 0.907 94 E HN 0.376 nan 8.360 nan 0.000 0.494 95 S N 0.467 116.166 115.700 -0.002 0.000 2.531 95 S HA 0.263 4.734 4.470 0.001 0.000 0.279 95 S C 0.910 175.506 174.600 -0.007 0.000 1.305 95 S CA 0.243 58.439 58.200 -0.007 0.000 1.058 95 S CB 0.838 64.036 63.200 -0.002 0.000 0.899 95 S HN 0.275 nan 8.310 nan 0.000 0.493 96 R N 4.327 124.819 120.500 -0.013 0.000 2.388 96 R HA 0.414 4.754 4.340 0.001 0.000 0.247 96 R C 0.554 176.851 176.300 -0.004 0.000 0.931 96 R CA 0.123 56.217 56.100 -0.010 0.000 1.082 96 R CB -0.975 29.315 30.300 -0.017 0.000 1.135 96 R HN 0.748 nan 8.270 nan 0.000 0.525 97 L N 1.908 123.131 121.223 -0.001 0.000 2.416 97 L HA 0.317 4.657 4.340 0.001 0.000 0.272 97 L C 1.138 178.026 176.870 0.029 0.000 1.161 97 L CA -0.370 54.478 54.840 0.013 0.000 0.845 97 L CB 0.907 42.974 42.059 0.014 0.000 1.119 97 L HN 0.474 nan 8.230 nan 0.000 0.464 98 K N 4.389 124.809 120.400 0.033 0.000 2.472 98 K HA 0.207 4.527 4.320 0.001 0.000 0.280 98 K C -2.348 174.286 176.600 0.056 0.000 1.028 98 K CA -1.225 55.081 56.287 0.031 0.000 1.045 98 K CB -1.085 31.426 32.500 0.018 0.000 0.902 98 K HN 0.374 nan 8.250 nan 0.000 0.478 99 P HA -0.072 nan 4.420 nan 0.000 0.261 99 P C -0.769 176.588 177.300 0.096 0.000 1.173 99 P CA 0.143 63.288 63.100 0.075 0.000 0.760 99 P CB 0.033 31.762 31.700 0.048 0.000 0.783 100 Y N 6.180 126.492 120.300 0.020 0.000 2.335 100 Y HA 0.244 4.794 4.550 0.001 0.000 0.331 100 Y C -1.597 174.310 175.900 0.012 0.000 1.094 100 Y CA -2.041 56.072 58.100 0.022 0.000 1.253 100 Y CB 0.187 38.673 38.460 0.043 0.000 1.203 100 Y HN 0.361 nan 8.280 nan 0.000 0.508 101 P HA 0.038 nan 4.420 nan 0.000 0.271 101 P C -0.004 177.232 177.300 -0.106 0.000 1.216 101 P CA -0.062 62.895 63.100 -0.239 0.000 0.771 101 P CB 0.941 32.430 31.700 -0.352 0.000 0.864 102 T N -2.512 112.034 114.554 -0.014 0.000 3.163 102 T HA 0.059 4.410 4.350 0.001 0.000 0.252 102 T C 0.360 175.030 174.700 -0.051 0.000 1.056 102 T CA -0.114 62.012 62.100 0.043 0.000 0.947 102 T CB -0.511 68.418 68.868 0.101 0.000 1.016 102 T HN 0.407 nan 8.240 nan 0.000 0.554 103 D N 1.450 121.761 120.400 -0.148 0.000 2.650 103 D HA 0.200 4.840 4.640 0.001 0.000 0.265 103 D C 0.379 176.466 176.300 -0.354 0.000 1.339 103 D CA -0.696 53.218 54.000 -0.143 0.000 0.816 103 D CB -0.541 40.270 40.800 0.019 0.000 1.091 103 D HN 0.715 nan 8.370 nan 0.000 0.483 104 I N -3.552 116.637 120.570 -0.635 0.000 2.648 104 I HA 0.610 4.780 4.170 0.001 0.000 0.304 104 I C -0.493 175.066 176.117 -0.930 0.000 1.009 104 I CA -1.054 59.860 61.300 -0.644 0.000 1.114 104 I CB 1.651 39.312 38.000 -0.566 0.000 1.293 104 I HN -0.271 nan 8.210 nan 0.000 0.449 105 Y N 2.795 123.121 120.300 0.044 0.000 2.856 105 Y HA 0.471 5.021 4.550 0.001 0.000 0.252 105 Y C 1.413 177.474 175.900 0.269 0.000 1.145 105 Y CA 0.265 58.510 58.100 0.242 0.000 1.204 105 Y CB -0.534 38.014 38.460 0.145 0.000 1.403 105 Y HN 0.716 nan 8.280 nan 0.000 0.462 106 A N 1.298 124.288 122.820 0.282 0.000 2.587 106 A HA 0.163 4.484 4.320 0.001 0.000 0.235 106 A C 1.440 179.182 177.584 0.263 0.000 1.044 106 A CA 0.316 52.491 52.037 0.230 0.000 0.754 106 A CB 0.052 19.152 19.000 0.168 0.000 0.968 106 A HN 0.268 nan 8.150 nan 0.000 0.509 107 V N 2.820 122.880 119.914 0.242 0.000 2.324 107 V HA -0.291 3.830 4.120 0.001 0.000 0.250 107 V C 2.385 178.581 176.094 0.169 0.000 1.060 107 V CA 2.457 64.880 62.300 0.205 0.000 1.042 107 V CB -1.156 30.746 31.823 0.132 0.000 0.650 107 V HN 1.089 nan 8.190 nan 0.000 0.450 108 H N 0.107 119.227 119.070 0.083 0.000 2.352 108 H HA -0.187 4.370 4.556 0.001 0.000 0.299 108 H C 2.109 177.463 175.328 0.045 0.000 1.097 108 H CA 2.052 58.135 56.048 0.058 0.000 1.311 108 H CB 0.043 29.833 29.762 0.047 0.000 1.377 108 H HN 0.438 nan 8.280 nan 0.000 0.504 109 D N -0.255 120.156 120.400 0.018 0.000 2.117 109 D HA -0.123 4.517 4.640 0.001 0.000 0.198 109 D C 2.270 178.470 176.300 -0.167 0.000 0.982 109 D CA 0.827 54.762 54.000 -0.109 0.000 0.828 109 D CB -0.478 40.251 40.800 -0.117 0.000 0.967 109 D HN 0.542 nan 8.370 nan 0.000 0.464 110 H N 0.408 119.475 119.070 -0.004 0.000 2.353 110 H HA -0.009 4.547 4.556 0.001 0.000 0.300 110 H C 2.460 177.808 175.328 0.033 0.000 1.090 110 H CA 0.634 56.724 56.048 0.069 0.000 1.327 110 H CB -0.221 29.601 29.762 0.101 0.000 1.383 110 H HN 0.161 nan 8.280 nan 0.000 0.508 111 L N -0.048 121.210 121.223 0.057 0.000 2.012 111 L HA -0.172 4.169 4.340 0.001 0.000 0.210 111 L C 2.736 179.582 176.870 -0.041 0.000 1.073 111 L CA 0.824 55.650 54.840 -0.023 0.000 0.748 111 L CB -0.467 41.542 42.059 -0.084 0.000 0.891 111 L HN 0.051 nan 8.230 nan 0.000 0.431 112 V N -0.077 119.746 119.914 -0.152 0.000 2.343 112 V HA -0.275 3.846 4.120 0.001 0.000 0.247 112 V C 2.714 178.795 176.094 -0.022 0.000 1.051 112 V CA 1.801 64.028 62.300 -0.121 0.000 1.036 112 V CB -0.836 30.860 31.823 -0.212 0.000 0.654 112 V HN 0.483 nan 8.190 nan 0.000 0.451 113 A N -0.288 122.524 122.820 -0.014 0.000 1.898 113 A HA -0.123 4.198 4.320 0.001 0.000 0.216 113 A C 2.200 179.934 177.584 0.250 0.000 1.181 113 A CA 1.621 53.676 52.037 0.030 0.000 0.620 113 A CB -0.507 18.381 19.000 -0.186 0.000 0.819 113 A HN 0.497 nan 8.150 nan 0.000 0.442 114 L N -0.614 120.799 121.223 0.316 0.000 2.083 114 L HA -0.167 4.174 4.340 0.001 0.000 0.209 114 L C 2.430 179.463 176.870 0.272 0.000 1.083 114 L CA 1.144 56.182 54.840 0.331 0.000 0.752 114 L CB -0.488 41.701 42.059 0.218 0.000 0.899 114 L HN 0.364 nan 8.230 nan 0.000 0.433 115 I N -0.301 120.362 120.570 0.154 0.000 2.286 115 I HA -0.297 3.874 4.170 0.001 0.000 0.248 115 I C 2.660 178.860 176.117 0.139 0.000 1.115 115 I CA 1.307 62.685 61.300 0.129 0.000 1.392 115 I CB -0.238 37.808 38.000 0.077 0.000 1.065 115 I HN 0.358 nan 8.210 nan 0.000 0.418 116 E N 1.108 121.378 120.200 0.117 0.000 2.051 116 E HA -0.266 4.085 4.350 0.001 0.000 0.192 116 E C 2.326 178.988 176.600 0.104 0.000 0.991 116 E CA 1.388 57.842 56.400 0.090 0.000 0.799 116 E CB 0.116 29.853 29.700 0.063 0.000 0.748 116 E HN 0.301 nan 8.360 nan 0.000 0.449 117 R N -0.762 119.829 120.500 0.151 0.000 2.073 117 R HA -0.059 4.281 4.340 0.001 0.000 0.229 117 R C 2.178 178.504 176.300 0.044 0.000 1.120 117 R CA 1.429 57.590 56.100 0.103 0.000 0.967 117 R CB -0.576 29.802 30.300 0.130 0.000 0.862 117 R HN 0.301 nan 8.270 nan 0.000 0.436 118 Y N -0.294 120.015 120.300 0.014 0.000 2.181 118 Y HA -0.158 4.393 4.550 0.001 0.000 0.288 118 Y C 2.483 178.365 175.900 -0.029 0.000 1.146 118 Y CA 1.479 59.562 58.100 -0.027 0.000 1.164 118 Y CB -0.585 37.849 38.460 -0.045 0.000 0.982 118 Y HN 0.218 nan 8.280 nan 0.000 0.515 119 G N -0.271 108.608 108.800 0.132 0.000 2.446 119 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 119 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 119 G C 1.208 176.116 174.900 0.013 0.000 1.168 119 G CA 1.456 46.595 45.100 0.064 0.000 0.771 119 G HN 0.281 nan 8.290 nan 0.000 0.551 120 D N 0.078 120.480 120.400 0.004 0.000 2.097 120 D HA -0.088 4.553 4.640 0.001 0.000 0.195 120 D C 2.798 179.062 176.300 -0.059 0.000 0.989 120 D CA 0.859 54.845 54.000 -0.024 0.000 0.827 120 D CB -0.495 40.295 40.800 -0.017 0.000 0.966 120 D HN 0.209 nan 8.370 nan 0.000 0.456 121 V N 1.192 121.052 119.914 -0.090 0.000 2.358 121 V HA -0.192 3.928 4.120 0.001 0.000 0.246 121 V C 2.489 178.510 176.094 -0.122 0.000 1.047 121 V CA 1.641 63.862 62.300 -0.132 0.000 1.035 121 V CB -0.848 30.851 31.823 -0.206 0.000 0.658 121 V HN 0.178 nan 8.190 nan 0.000 0.452 122 A N 0.703 123.468 122.820 -0.093 0.000 1.908 122 A HA -0.245 4.076 4.320 0.001 0.000 0.218 122 A C 2.064 179.603 177.584 -0.075 0.000 1.181 122 A CA 2.228 54.222 52.037 -0.072 0.000 0.627 122 A CB -0.633 18.355 19.000 -0.021 0.000 0.818 122 A HN 0.598 nan 8.150 nan 0.000 0.445 123 N N -0.492 118.171 118.700 -0.062 0.000 2.300 123 N HA -0.070 4.670 4.740 0.001 0.000 0.179 123 N C 1.569 177.024 175.510 -0.092 0.000 1.016 123 N CA 1.223 54.235 53.050 -0.063 0.000 0.876 123 N CB -0.491 37.972 38.487 -0.041 0.000 0.979 123 N HN 0.431 nan 8.380 nan 0.000 0.432 124 L N 0.996 122.154 121.223 -0.108 0.000 2.017 124 L HA -0.057 4.284 4.340 0.001 0.000 0.208 124 L C 1.923 178.658 176.870 -0.225 0.000 1.073 124 L CA 1.363 56.114 54.840 -0.147 0.000 0.745 124 L CB -0.597 41.379 42.059 -0.138 0.000 0.894 124 L HN -0.124 nan 8.230 nan 0.000 0.432 125 V N -0.187 119.592 119.914 -0.225 0.000 2.358 125 V HA -0.250 3.871 4.120 0.001 0.000 0.246 125 V C 2.766 178.710 176.094 -0.251 0.000 1.047 125 V CA 1.970 64.087 62.300 -0.305 0.000 1.035 125 V CB -0.733 30.975 31.823 -0.193 0.000 0.658 125 V HN 0.493 nan 8.190 nan 0.000 0.452 126 R N 0.834 121.244 120.500 -0.150 0.000 2.080 126 R HA -0.208 4.133 4.340 0.001 0.000 0.236 126 R C 2.523 178.761 176.300 -0.102 0.000 1.137 126 R CA 2.392 58.433 56.100 -0.098 0.000 0.943 126 R CB -0.464 29.795 30.300 -0.069 0.000 0.846 126 R HN 0.496 nan 8.270 nan 0.000 0.431 127 K N -0.140 120.189 120.400 -0.119 0.000 2.103 127 K HA -0.102 4.218 4.320 0.001 0.000 0.207 127 K C 2.052 178.570 176.600 -0.136 0.000 1.048 127 K CA 2.040 58.263 56.287 -0.107 0.000 0.930 127 K CB -0.996 31.444 32.500 -0.101 0.000 0.716 127 K HN 0.361 nan 8.250 nan 0.000 0.444 128 S N 0.480 116.022 115.700 -0.263 0.000 2.423 128 S HA -0.007 4.464 4.470 0.001 0.000 0.231 128 S C 2.006 176.521 174.600 -0.142 0.000 1.014 128 S CA 1.127 59.092 58.200 -0.392 0.000 0.965 128 S CB -0.405 62.174 63.200 -1.036 0.000 0.785 128 S HN 0.520 nan 8.310 nan 0.000 0.495 129 I N 1.562 122.106 120.570 -0.044 0.000 2.118 129 I HA -0.295 3.875 4.170 0.001 0.000 0.241 129 I C 2.358 178.526 176.117 0.085 0.000 1.070 129 I CA 1.440 62.820 61.300 0.134 0.000 1.327 129 I CB -0.314 37.730 38.000 0.073 0.000 1.034 129 I HN 0.212 nan 8.210 nan 0.000 0.405 130 K N 0.470 120.883 120.400 0.022 0.000 2.057 130 K HA -0.174 4.146 4.320 0.001 0.000 0.207 130 K C 1.778 178.392 176.600 0.024 0.000 1.049 130 K CA 1.583 57.879 56.287 0.016 0.000 0.931 130 K CB -0.208 32.288 32.500 -0.006 0.000 0.714 130 K HN 0.260 nan 8.250 nan 0.000 0.440 131 D N 0.668 121.077 120.400 0.016 0.000 2.117 131 D HA -0.146 4.494 4.640 0.001 0.000 0.197 131 D C 1.857 178.195 176.300 0.063 0.000 0.987 131 D CA 1.446 55.461 54.000 0.024 0.000 0.829 131 D CB -0.226 40.575 40.800 0.002 0.000 0.961 131 D HN 0.230 nan 8.370 nan 0.000 0.460 132 A N 0.998 123.890 122.820 0.120 0.000 1.898 132 A HA -0.174 4.146 4.320 0.001 0.000 0.216 132 A C 1.901 179.528 177.584 0.072 0.000 1.181 132 A CA 1.541 53.657 52.037 0.131 0.000 0.620 132 A CB -0.358 18.773 19.000 0.218 0.000 0.819 132 A HN 0.019 nan 8.150 nan 0.000 0.442 133 D N 0.263 120.701 120.400 0.063 0.000 2.097 133 D HA -0.136 4.505 4.640 0.001 0.000 0.195 133 D C 1.305 177.620 176.300 0.026 0.000 0.989 133 D CA 1.470 55.492 54.000 0.037 0.000 0.827 133 D CB -0.364 40.454 40.800 0.031 0.000 0.966 133 D HN 0.349 nan 8.370 nan 0.000 0.456 134 D N 0.194 120.609 120.400 0.026 0.000 2.178 134 D HA -0.087 4.554 4.640 0.001 0.000 0.201 134 D C 1.777 178.088 176.300 0.019 0.000 0.980 134 D CA 0.982 54.992 54.000 0.018 0.000 0.842 134 D CB -0.218 40.591 40.800 0.015 0.000 0.948 134 D HN 0.147 nan 8.370 nan 0.000 0.472 135 A N -0.387 122.448 122.820 0.026 0.000 2.206 135 A HA 0.349 4.669 4.320 0.001 0.000 0.211 135 A C 1.762 179.357 177.584 0.019 0.000 1.158 135 A CA 1.216 53.268 52.037 0.024 0.000 0.761 135 A CB -0.230 18.790 19.000 0.034 0.000 0.801 135 A HN 0.269 nan 8.150 nan 0.000 0.473 136 G N -0.633 108.178 108.800 0.018 0.000 2.132 136 G HA2 -0.210 3.750 3.960 0.001 0.000 0.228 136 G HA3 -0.210 3.750 3.960 0.001 0.000 0.228 136 G C -0.160 174.744 174.900 0.008 0.000 1.000 136 G CA 0.315 45.421 45.100 0.011 0.000 0.693 136 G HN 0.540 nan 8.290 nan 0.000 0.515 137 D N 0.483 120.890 120.400 0.012 0.000 2.493 137 D HA 0.400 5.040 4.640 0.001 0.000 0.235 137 D C 1.150 177.446 176.300 -0.006 0.000 1.117 137 D CA -0.581 53.419 54.000 0.000 0.000 0.930 137 D CB 0.286 41.086 40.800 0.001 0.000 1.010 137 D HN 0.112 nan 8.370 nan 0.000 0.514 138 D N 1.713 122.107 120.400 -0.009 0.000 2.117 138 D HA -0.150 4.491 4.640 0.001 0.000 0.197 138 D C 1.013 177.296 176.300 -0.028 0.000 0.987 138 D CA 0.893 54.887 54.000 -0.011 0.000 0.829 138 D CB 0.408 41.203 40.800 -0.008 0.000 0.961 138 D HN 0.473 nan 8.370 nan 0.000 0.460 139 D N 0.090 120.465 120.400 -0.041 0.000 2.117 139 D HA -0.095 4.545 4.640 0.001 0.000 0.197 139 D C 2.018 178.249 176.300 -0.115 0.000 0.987 139 D CA 1.086 55.048 54.000 -0.064 0.000 0.829 139 D CB -0.561 40.203 40.800 -0.060 0.000 0.961 139 D HN 0.145 nan 8.370 nan 0.000 0.460 140 T N 0.739 115.209 114.554 -0.139 0.000 2.746 140 T HA -0.093 4.258 4.350 0.001 0.000 0.267 140 T C 2.023 176.552 174.700 -0.285 0.000 1.039 140 T CA 1.404 63.333 62.100 -0.285 0.000 1.142 140 T CB -0.287 68.446 68.868 -0.226 0.000 0.866 140 T HN 0.198 nan 8.240 nan 0.000 0.444 141 A N 1.500 124.281 122.820 -0.066 0.000 1.908 141 A HA -0.186 4.134 4.320 0.001 0.000 0.218 141 A C 2.085 179.683 177.584 0.025 0.000 1.181 141 A CA 2.195 54.264 52.037 0.053 0.000 0.627 141 A CB -0.843 18.191 19.000 0.057 0.000 0.818 141 A HN 0.533 nan 8.150 nan 0.000 0.445 142 D N -0.536 119.847 120.400 -0.029 0.000 2.117 142 D HA -0.084 4.557 4.640 0.001 0.000 0.198 142 D C 1.722 177.999 176.300 -0.038 0.000 0.982 142 D CA 1.143 55.131 54.000 -0.021 0.000 0.828 142 D CB -0.192 40.592 40.800 -0.027 0.000 0.967 142 D HN 0.477 nan 8.370 nan 0.000 0.464 143 I N -0.236 120.264 120.570 -0.117 0.000 2.163 143 I HA -0.282 3.889 4.170 0.001 0.000 0.243 143 I C 1.660 177.724 176.117 -0.088 0.000 1.085 143 I CA 0.808 62.020 61.300 -0.147 0.000 1.347 143 I CB -0.258 37.569 38.000 -0.287 0.000 1.044 143 I HN 0.063 nan 8.210 nan 0.000 0.408 144 F N 0.641 120.569 119.950 -0.036 0.000 2.234 144 F HA -0.151 4.376 4.527 0.001 0.000 0.299 144 F C 2.689 178.436 175.800 -0.088 0.000 1.087 144 F CA 1.224 59.184 58.000 -0.067 0.000 1.340 144 F CB -1.587 37.383 39.000 -0.050 0.000 1.031 144 F HN 0.020 nan 8.300 nan 0.000 0.500 145 T N -0.071 114.548 114.554 0.110 0.000 2.746 145 T HA -0.155 4.195 4.350 0.001 0.000 0.267 145 T C 2.357 177.051 174.700 -0.009 0.000 1.039 145 T CA 1.349 63.471 62.100 0.036 0.000 1.142 145 T CB -0.645 68.239 68.868 0.027 0.000 0.866 145 T HN 0.262 nan 8.240 nan 0.000 0.444 146 A N 1.562 124.377 122.820 -0.008 0.000 1.877 146 A HA 0.151 4.472 4.320 0.001 0.000 0.216 146 A C 2.667 180.124 177.584 -0.212 0.000 1.186 146 A CA 1.867 53.900 52.037 -0.006 0.000 0.620 146 A CB -1.185 17.877 19.000 0.104 0.000 0.822 146 A HN 0.503 nan 8.150 nan 0.000 0.443 147 A N -0.825 121.742 122.820 -0.421 0.000 1.877 147 A HA -0.126 4.194 4.320 0.001 0.000 0.216 147 A C 2.509 179.862 177.584 -0.385 0.000 1.186 147 A CA 2.280 53.816 52.037 -0.835 0.000 0.620 147 A CB -1.042 17.712 19.000 -0.410 0.000 0.822 147 A HN 0.592 nan 8.150 nan 0.000 0.443 148 S N -0.717 114.877 115.700 -0.176 0.000 2.368 148 S HA -0.198 4.273 4.470 0.001 0.000 0.225 148 S C 2.186 176.728 174.600 -0.096 0.000 1.030 148 S CA 1.469 59.602 58.200 -0.112 0.000 0.999 148 S CB -0.371 62.792 63.200 -0.061 0.000 0.844 148 S HN 0.599 nan 8.310 nan 0.000 0.459 149 R N 0.419 120.870 120.500 -0.082 0.000 2.096 149 R HA -0.073 4.267 4.340 0.001 0.000 0.240 149 R C 2.794 179.059 176.300 -0.059 0.000 1.139 149 R CA 1.635 57.704 56.100 -0.052 0.000 0.952 149 R CB -0.782 29.503 30.300 -0.026 0.000 0.854 149 R HN 0.419 nan 8.270 nan 0.000 0.436 150 S N 0.669 116.321 115.700 -0.079 0.000 2.356 150 S HA -0.076 4.394 4.470 0.001 0.000 0.223 150 S C 1.940 176.473 174.600 -0.111 0.000 1.032 150 S CA 1.059 59.226 58.200 -0.056 0.000 1.005 150 S CB -0.110 63.118 63.200 0.045 0.000 0.867 150 S HN 0.184 nan 8.310 nan 0.000 0.449 151 L N 0.978 122.131 121.223 -0.117 0.000 2.046 151 L HA -0.100 4.240 4.340 0.001 0.000 0.208 151 L C 2.227 179.066 176.870 -0.052 0.000 1.077 151 L CA 1.362 56.152 54.840 -0.084 0.000 0.747 151 L CB -0.545 41.455 42.059 -0.099 0.000 0.896 151 L HN 0.224 nan 8.230 nan 0.000 0.432 152 D N -0.236 120.138 120.400 -0.043 0.000 2.178 152 D HA -0.175 4.466 4.640 0.001 0.000 0.202 152 D C 2.119 178.445 176.300 0.043 0.000 0.974 152 D CA 0.952 54.952 54.000 0.001 0.000 0.841 152 D CB 0.010 40.805 40.800 -0.009 0.000 0.953 152 D HN 0.190 nan 8.370 nan 0.000 0.478 153 K N 0.427 120.822 120.400 -0.008 0.000 2.057 153 K HA -0.049 4.272 4.320 0.001 0.000 0.206 153 K C 1.969 178.432 176.600 -0.228 0.000 1.050 153 K CA 1.130 57.419 56.287 0.003 0.000 0.935 153 K CB 0.002 32.440 32.500 -0.104 0.000 0.715 153 K HN 0.028 nan 8.250 nan 0.000 0.439 154 A N 1.268 123.843 122.820 -0.408 0.000 1.898 154 A HA -0.142 4.178 4.320 0.001 0.000 0.216 154 A C 2.021 179.340 177.584 -0.442 0.000 1.181 154 A CA 1.205 52.742 52.037 -0.833 0.000 0.620 154 A CB -0.577 17.707 19.000 -1.194 0.000 0.819 154 A HN 0.381 nan 8.150 nan 0.000 0.442 155 L N -1.231 119.907 121.223 -0.142 0.000 2.046 155 L HA -0.148 4.192 4.340 0.001 0.000 0.208 155 L C 2.198 179.162 176.870 0.158 0.000 1.077 155 L CA 2.436 57.291 54.840 0.024 0.000 0.747 155 L CB -0.809 41.305 42.059 0.092 0.000 0.896 155 L HN 0.679 nan 8.230 nan 0.000 0.432 156 W N -0.188 121.133 121.300 0.035 0.000 2.335 156 W HA -0.264 4.397 4.660 0.001 0.000 0.311 156 W C 2.198 178.887 176.519 0.283 0.000 1.213 156 W CA 1.576 58.999 57.345 0.130 0.000 1.274 156 W CB -0.939 28.593 29.460 0.119 0.000 1.148 156 W HN 0.176 nan 8.180 nan 0.000 0.498 157 F N 0.715 120.489 119.950 -0.294 0.000 2.120 157 F HA -0.236 4.292 4.527 0.002 0.000 0.300 157 F C 2.405 178.221 175.800 0.026 0.000 1.095 157 F CA 1.758 59.556 58.000 -0.336 0.000 1.249 157 F CB -1.449 37.540 39.000 -0.018 0.000 0.995 157 F HN -0.072 nan 8.300 nan 0.000 0.480 158 L N -0.542 120.848 121.223 0.278 0.000 2.005 158 L HA -0.199 4.141 4.340 0.001 0.000 0.207 158 L C 2.351 179.337 176.870 0.192 0.000 1.072 158 L CA 1.512 56.473 54.840 0.202 0.000 0.744 158 L CB -0.750 41.349 42.059 0.066 0.000 0.895 158 L HN 0.088 nan 8.230 nan 0.000 0.433 159 E N 0.127 120.426 120.200 0.165 0.000 2.110 159 E HA -0.216 4.135 4.350 0.001 0.000 0.193 159 E C 2.250 178.946 176.600 0.160 0.000 0.988 159 E CA 1.045 57.543 56.400 0.163 0.000 0.804 159 E CB -0.182 29.628 29.700 0.184 0.000 0.745 159 E HN 0.494 nan 8.360 nan 0.000 0.458 160 A N 0.781 123.678 122.820 0.128 0.000 2.024 160 A HA -0.213 4.107 4.320 0.001 0.000 0.220 160 A C 1.525 179.080 177.584 -0.048 0.000 1.164 160 A CA 1.517 53.577 52.037 0.039 0.000 0.643 160 A CB -0.706 18.207 19.000 -0.146 0.000 0.806 160 A HN 0.268 nan 8.150 nan 0.000 0.451 161 H N -1.085 117.978 119.070 -0.012 0.000 2.457 161 H HA -0.001 4.555 4.556 0.000 0.000 0.294 161 H C 1.847 177.204 175.328 0.048 0.000 1.064 161 H CA 1.805 57.852 56.048 -0.002 0.000 1.330 161 H CB 0.188 29.942 29.762 -0.014 0.000 1.395 161 H HN 0.474 nan 8.280 nan 0.000 0.541 162 V N -2.986 117.034 119.914 0.176 0.000 3.605 162 V HA 0.105 4.226 4.120 0.001 0.000 0.284 162 V C 1.369 177.537 176.094 0.124 0.000 1.386 162 V CA 0.129 62.527 62.300 0.162 0.000 1.053 162 V CB 0.536 32.453 31.823 0.156 0.000 0.857 162 V HN 0.177 nan 8.190 nan 0.000 0.436 163 Q N 0.848 120.711 119.800 0.105 0.000 2.369 163 Q HA 0.144 4.484 4.340 0.001 0.000 0.206 163 Q C 0.298 176.340 176.000 0.071 0.000 0.963 163 Q CA 0.918 56.775 55.803 0.091 0.000 0.894 163 Q CB 0.292 29.092 28.738 0.103 0.000 0.965 163 Q HN 0.684 nan 8.270 nan 0.000 0.475 164 E N -1.345 118.893 120.200 0.063 0.000 2.416 164 E HA 0.163 4.514 4.350 0.001 0.000 0.273 164 E C -0.154 176.476 176.600 0.050 0.000 0.935 164 E CA -0.081 56.347 56.400 0.048 0.000 0.784 164 E CB 1.869 31.590 29.700 0.035 0.000 1.301 164 E HN -0.005 nan 8.360 nan 0.000 0.454 165 S N -0.139 115.584 115.700 0.038 0.000 2.511 165 S HA 0.067 4.538 4.470 0.001 0.000 0.214 165 S C 0.621 175.236 174.600 0.025 0.000 0.997 165 S CA -0.147 58.072 58.200 0.033 0.000 0.908 165 S CB -0.049 63.163 63.200 0.019 0.000 0.803 165 S HN 0.548 nan 8.310 nan 0.000 0.504 166 N N 0.000 118.712 118.700 0.020 0.000 1.763 166 N HA 0.000 4.741 4.740 0.001 0.000 0.220 166 N CA 0.000 53.058 53.050 0.014 0.000 0.885 166 N CB 0.000 38.493 38.487 0.010 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667