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 3i5h_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQLTKDEIEE VREVFDLFDF WDGRDGDVDA AKVGDLLRCL GMNPTEAQVH DATA SEQUENCE QHGGTKKMGE KAYKLEEILP IYEEMSSKDT GTAADEFMEA FKTFDREGQG DATA SEQUENCE LISSAEIRNV LKMLGERITE DQCNDIFTFC DIREDIDGNI KYEDLMKKVM DATA SEQUENCE AGPFPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 Q N 0.318 120.107 119.800 -0.018 0.000 2.994 2 Q HA 0.305 4.646 4.340 0.001 0.000 0.325 2 Q C -1.460 174.534 176.000 -0.010 0.000 0.840 2 Q CA -0.455 55.338 55.803 -0.017 0.000 0.940 2 Q CB -0.455 28.277 28.738 -0.010 0.000 1.402 2 Q HN 0.717 nan 8.270 nan 0.000 0.535 3 L N 0.395 121.619 121.223 0.003 0.000 2.543 3 L HA 0.744 5.085 4.340 0.001 0.000 0.231 3 L C 1.045 177.931 176.870 0.027 0.000 1.194 3 L CA -0.123 54.733 54.840 0.027 0.000 0.823 3 L CB 0.474 42.576 42.059 0.073 0.000 1.374 3 L HN 0.870 nan 8.230 nan 0.000 0.507 4 T N -3.823 110.754 114.554 0.039 0.000 2.949 4 T HA 0.328 4.678 4.350 0.001 0.000 0.287 4 T C 0.663 175.380 174.700 0.028 0.000 1.034 4 T CA -0.889 61.227 62.100 0.028 0.000 1.018 4 T CB 1.690 70.575 68.868 0.027 0.000 1.135 4 T HN 0.480 nan 8.240 nan 0.000 0.532 5 K N 0.466 120.878 120.400 0.019 0.000 2.001 5 K HA -0.161 4.159 4.320 0.001 0.000 0.214 5 K C 1.835 178.445 176.600 0.018 0.000 1.050 5 K CA 2.164 58.460 56.287 0.016 0.000 0.934 5 K CB -0.357 32.150 32.500 0.012 0.000 0.718 5 K HN 0.621 nan 8.250 nan 0.000 0.443 6 D N 0.980 121.391 120.400 0.019 0.000 2.116 6 D HA -0.182 4.459 4.640 0.001 0.000 0.193 6 D C 1.854 178.167 176.300 0.022 0.000 0.998 6 D CA 1.193 55.204 54.000 0.018 0.000 0.836 6 D CB -0.255 40.556 40.800 0.018 0.000 0.951 6 D HN 0.313 nan 8.370 nan 0.000 0.449 7 E N 0.347 120.570 120.200 0.037 0.000 2.130 7 E HA -0.170 4.180 4.350 0.001 0.000 0.196 7 E C 2.414 179.034 176.600 0.034 0.000 0.998 7 E CA 0.619 57.055 56.400 0.060 0.000 0.806 7 E CB -0.093 29.672 29.700 0.109 0.000 0.738 7 E HN 0.429 nan 8.360 nan 0.000 0.459 8 I N 0.629 121.215 120.570 0.027 0.000 2.193 8 I HA -0.203 3.967 4.170 0.001 0.000 0.240 8 I C 2.494 178.605 176.117 -0.009 0.000 1.084 8 I CA 0.845 62.149 61.300 0.006 0.000 1.365 8 I CB -0.351 37.653 38.000 0.007 0.000 1.064 8 I HN -0.008 nan 8.210 nan 0.000 0.410 9 E N 1.334 121.536 120.200 0.004 0.000 2.114 9 E HA -0.281 4.070 4.350 0.001 0.000 0.199 9 E C 1.956 178.559 176.600 0.005 0.000 1.008 9 E CA 1.701 58.107 56.400 0.010 0.000 0.810 9 E CB -0.114 29.593 29.700 0.012 0.000 0.739 9 E HN 0.398 nan 8.360 nan 0.000 0.456 10 E N -0.991 119.201 120.200 -0.012 0.000 2.028 10 E HA -0.143 4.207 4.350 0.001 0.000 0.191 10 E C 2.082 178.644 176.600 -0.064 0.000 0.988 10 E CA 1.508 57.890 56.400 -0.031 0.000 0.799 10 E CB 0.033 29.708 29.700 -0.041 0.000 0.755 10 E HN 0.113 nan 8.360 nan 0.000 0.447 11 V N 1.271 121.103 119.914 -0.135 0.000 2.250 11 V HA -0.355 3.766 4.120 0.001 0.000 0.250 11 V C 2.407 178.487 176.094 -0.024 0.000 1.060 11 V CA 2.289 64.472 62.300 -0.194 0.000 1.030 11 V CB -0.734 30.955 31.823 -0.223 0.000 0.643 11 V HN 0.282 nan 8.190 nan 0.000 0.445 12 R N 0.145 120.652 120.500 0.012 0.000 2.171 12 R HA -0.301 4.039 4.340 0.001 0.000 0.226 12 R C 2.482 178.891 176.300 0.183 0.000 1.113 12 R CA 2.505 58.676 56.100 0.119 0.000 0.887 12 R CB -0.673 29.674 30.300 0.078 0.000 0.830 12 R HN 0.661 nan 8.270 nan 0.000 0.432 13 E N -0.560 119.704 120.200 0.107 0.000 2.172 13 E HA -0.279 4.072 4.350 0.001 0.000 0.213 13 E C 1.821 178.502 176.600 0.135 0.000 1.051 13 E CA 2.507 58.963 56.400 0.094 0.000 0.860 13 E CB -0.077 29.651 29.700 0.048 0.000 0.755 13 E HN 0.319 nan 8.360 nan 0.000 0.462 14 V N 0.313 120.321 119.914 0.156 0.000 2.270 14 V HA -0.219 3.901 4.120 0.001 0.000 0.245 14 V C 2.045 178.372 176.094 0.389 0.000 1.043 14 V CA 1.904 64.353 62.300 0.249 0.000 1.014 14 V CB -0.771 31.166 31.823 0.190 0.000 0.645 14 V HN 0.371 nan 8.190 nan 0.000 0.447 15 F N 1.854 121.894 119.950 0.150 0.000 2.063 15 F HA -0.290 4.238 4.527 0.001 0.000 0.298 15 F C 2.240 178.178 175.800 0.230 0.000 1.109 15 F CA 2.252 60.350 58.000 0.164 0.000 1.212 15 F CB -0.642 38.405 39.000 0.078 0.000 0.973 15 F HN 0.245 nan 8.300 nan 0.000 0.480 16 D N 0.353 120.847 120.400 0.157 0.000 2.116 16 D HA -0.220 4.421 4.640 0.001 0.000 0.193 16 D C 2.335 178.675 176.300 0.067 0.000 0.998 16 D CA 1.610 55.629 54.000 0.032 0.000 0.836 16 D CB -0.858 39.991 40.800 0.082 0.000 0.951 16 D HN 0.380 nan 8.370 nan 0.000 0.449 17 L N 0.084 121.381 121.223 0.123 0.000 1.978 17 L HA -0.237 4.103 4.340 0.001 0.000 0.218 17 L C 2.258 179.224 176.870 0.160 0.000 1.075 17 L CA 1.713 56.615 54.840 0.103 0.000 0.767 17 L CB -0.756 41.334 42.059 0.052 0.000 0.890 17 L HN -0.091 nan 8.230 nan 0.000 0.434 18 F N 0.676 120.703 119.950 0.128 0.000 2.102 18 F HA -0.244 4.282 4.527 -0.000 0.000 0.298 18 F C 2.599 178.420 175.800 0.035 0.000 1.105 18 F CA 1.895 59.967 58.000 0.119 0.000 1.239 18 F CB -1.006 38.033 39.000 0.064 0.000 0.991 18 F HN 0.441 nan 8.300 nan 0.000 0.474 19 D N -0.127 120.270 120.400 -0.005 0.000 2.178 19 D HA -0.255 4.386 4.640 0.001 0.000 0.202 19 D C 2.221 178.485 176.300 -0.058 0.000 0.974 19 D CA 0.849 54.773 54.000 -0.127 0.000 0.841 19 D CB -0.916 39.645 40.800 -0.399 0.000 0.953 19 D HN 0.317 nan 8.370 nan 0.000 0.478 20 F N 0.985 120.841 119.950 -0.157 0.000 2.000 20 F HA -0.175 4.354 4.527 0.003 0.000 0.296 20 F C 1.944 177.571 175.800 -0.289 0.000 1.159 20 F CA 1.998 59.839 58.000 -0.264 0.000 1.183 20 F CB -0.938 37.838 39.000 -0.375 0.000 0.959 20 F HN -0.109 nan 8.300 nan 0.000 0.490 21 W N 0.749 122.139 121.300 0.149 0.000 2.401 21 W HA -0.212 4.448 4.660 -0.001 0.000 0.264 21 W C 1.411 177.879 176.519 -0.086 0.000 1.209 21 W CA 1.246 58.605 57.345 0.023 0.000 1.170 21 W CB -0.619 28.863 29.460 0.037 0.000 1.134 21 W HN 0.398 nan 8.180 nan 0.000 0.587 22 D N -2.006 118.427 120.400 0.055 0.000 2.501 22 D HA 0.336 4.976 4.640 0.001 0.000 0.224 22 D C 0.732 176.984 176.300 -0.081 0.000 1.202 22 D CA 0.157 54.170 54.000 0.022 0.000 0.829 22 D CB 0.329 41.173 40.800 0.073 0.000 1.023 22 D HN -0.047 nan 8.370 nan 0.000 0.499 23 G N 1.876 110.549 108.800 -0.212 0.000 3.002 23 G HA2 -0.236 3.724 3.960 0.001 0.000 0.224 23 G HA3 -0.236 3.724 3.960 0.001 0.000 0.224 23 G C -0.174 174.594 174.900 -0.219 0.000 1.013 23 G CA -0.568 44.389 45.100 -0.238 0.000 1.200 23 G HN 0.445 nan 8.290 nan 0.000 0.589 24 R N 0.908 121.221 120.500 -0.312 0.000 4.591 24 R HA -0.064 4.277 4.340 0.001 0.000 0.174 24 R C 0.580 176.815 176.300 -0.109 0.000 0.321 24 R CA 1.588 57.575 56.100 -0.188 0.000 0.916 24 R CB -0.174 30.025 30.300 -0.168 0.000 0.952 24 R HN 0.567 nan 8.270 nan 0.000 0.264 25 D N 2.707 123.061 120.400 -0.076 0.000 2.651 25 D HA 0.075 4.715 4.640 0.001 0.000 0.280 25 D C 0.796 177.103 176.300 0.010 0.000 1.496 25 D CA 0.305 54.285 54.000 -0.033 0.000 0.792 25 D CB 0.147 40.925 40.800 -0.036 0.000 1.144 25 D HN 0.591 nan 8.370 nan 0.000 0.470 26 G N 0.670 109.480 108.800 0.017 0.000 2.189 26 G HA2 -0.230 3.730 3.960 0.001 0.000 0.267 26 G HA3 -0.230 3.730 3.960 0.001 0.000 0.267 26 G C -0.492 174.523 174.900 0.191 0.000 0.975 26 G CA 0.548 45.721 45.100 0.122 0.000 0.644 26 G HN 0.474 nan 8.290 nan 0.000 0.537 27 D N -0.413 120.030 120.400 0.071 0.000 2.646 27 D HA 0.615 5.255 4.640 0.001 0.000 0.245 27 D C -0.310 176.008 176.300 0.030 0.000 1.099 27 D CA -0.361 53.713 54.000 0.123 0.000 0.849 27 D CB 2.330 43.179 40.800 0.081 0.000 1.448 27 D HN 0.103 nan 8.370 nan 0.000 0.489 28 V N 1.714 121.710 119.914 0.137 0.000 2.555 28 V HA 0.173 4.293 4.120 0.001 0.000 0.302 28 V C 0.229 176.402 176.094 0.132 0.000 1.038 28 V CA -0.840 61.527 62.300 0.111 0.000 0.887 28 V CB 2.217 34.153 31.823 0.188 0.000 0.991 28 V HN 0.496 nan 8.190 nan 0.000 0.434 29 D N 2.596 123.050 120.400 0.090 0.000 2.399 29 D HA 0.205 4.846 4.640 0.001 0.000 0.241 29 D C 0.988 177.312 176.300 0.040 0.000 1.133 29 D CA 0.505 54.524 54.000 0.032 0.000 0.890 29 D CB 2.154 42.982 40.800 0.047 0.000 1.201 29 D HN 0.621 nan 8.370 nan 0.000 0.432 30 A N 3.613 126.392 122.820 -0.067 0.000 1.902 30 A HA -0.098 4.223 4.320 0.001 0.000 0.217 30 A C 2.074 179.699 177.584 0.069 0.000 1.181 30 A CA 1.824 53.860 52.037 -0.001 0.000 0.623 30 A CB -0.719 18.201 19.000 -0.133 0.000 0.818 30 A HN 0.685 nan 8.150 nan 0.000 0.443 31 A N -0.974 121.872 122.820 0.043 0.000 2.255 31 A HA -0.158 4.163 4.320 0.001 0.000 0.218 31 A C 1.663 179.286 177.584 0.065 0.000 1.175 31 A CA 1.790 53.860 52.037 0.054 0.000 0.682 31 A CB -0.240 18.792 19.000 0.054 0.000 0.784 31 A HN 0.368 nan 8.150 nan 0.000 0.482 32 K N -0.944 119.502 120.400 0.077 0.000 2.413 32 K HA 0.242 4.562 4.320 0.001 0.000 0.204 32 K C 1.247 177.825 176.600 -0.035 0.000 1.041 32 K CA 0.306 56.633 56.287 0.068 0.000 1.082 32 K CB 0.365 32.966 32.500 0.169 0.000 0.871 32 K HN 0.313 nan 8.250 nan 0.000 0.535 33 V N 0.615 120.542 119.914 0.021 0.000 2.392 33 V HA -0.207 3.913 4.120 0.001 0.000 0.249 33 V C 2.311 178.367 176.094 -0.063 0.000 1.059 33 V CA 2.382 64.685 62.300 0.005 0.000 1.051 33 V CB -0.930 30.959 31.823 0.110 0.000 0.658 33 V HN 0.382 nan 8.190 nan 0.000 0.455 34 G N 0.163 108.934 108.800 -0.048 0.000 2.575 34 G HA2 -0.254 3.706 3.960 0.001 0.000 0.215 34 G HA3 -0.254 3.706 3.960 0.001 0.000 0.215 34 G C 1.225 176.092 174.900 -0.056 0.000 1.262 34 G CA 1.044 46.112 45.100 -0.053 0.000 0.807 34 G HN 0.478 nan 8.290 nan 0.000 0.567 35 D N 0.327 120.712 120.400 -0.025 0.000 2.157 35 D HA -0.179 4.461 4.640 0.001 0.000 0.191 35 D C 2.411 178.639 176.300 -0.120 0.000 1.004 35 D CA 1.384 55.403 54.000 0.032 0.000 0.854 35 D CB -0.427 40.491 40.800 0.197 0.000 0.936 35 D HN 0.203 nan 8.370 nan 0.000 0.446 36 L N 1.043 121.953 121.223 -0.522 0.000 1.951 36 L HA -0.224 4.116 4.340 0.001 0.000 0.222 36 L C 2.512 179.228 176.870 -0.257 0.000 1.078 36 L CA 1.633 55.999 54.840 -0.790 0.000 0.778 36 L CB -0.937 40.744 42.059 -0.630 0.000 0.893 36 L HN 0.031 nan 8.230 nan 0.000 0.436 37 L N -0.737 120.395 121.223 -0.152 0.000 2.064 37 L HA -0.329 4.011 4.340 0.001 0.000 0.216 37 L C 2.805 179.671 176.870 -0.007 0.000 1.077 37 L CA 2.014 56.828 54.840 -0.044 0.000 0.766 37 L CB -0.498 41.554 42.059 -0.012 0.000 0.890 37 L HN 0.334 nan 8.230 nan 0.000 0.435 38 R N -1.331 119.168 120.500 -0.001 0.000 2.081 38 R HA -0.153 4.188 4.340 0.001 0.000 0.235 38 R C 2.240 178.574 176.300 0.057 0.000 1.131 38 R CA 1.652 57.772 56.100 0.034 0.000 0.960 38 R CB -0.804 29.522 30.300 0.043 0.000 0.856 38 R HN 0.410 nan 8.270 nan 0.000 0.436 39 C N 0.780 120.132 119.300 0.087 0.000 2.430 39 C HA 0.009 4.469 4.460 0.001 0.000 0.288 39 C C 2.179 177.213 174.990 0.073 0.000 1.448 39 C CA 0.467 59.565 59.018 0.133 0.000 1.784 39 C CB -0.986 26.927 27.740 0.289 0.000 1.776 39 C HN 0.418 nan 8.230 nan 0.000 0.547 40 L N 0.008 121.242 121.223 0.018 0.000 2.509 40 L HA 0.220 4.561 4.340 0.001 0.000 0.222 40 L C 2.037 178.923 176.870 0.026 0.000 1.123 40 L CA 1.115 55.935 54.840 -0.034 0.000 0.856 40 L CB -0.294 41.673 42.059 -0.153 0.000 0.985 40 L HN 0.468 nan 8.230 nan 0.000 0.456 41 G N -0.686 108.144 108.800 0.049 0.000 2.184 41 G HA2 -0.220 3.740 3.960 0.001 0.000 0.206 41 G HA3 -0.220 3.740 3.960 0.001 0.000 0.206 41 G C 0.273 175.212 174.900 0.066 0.000 0.995 41 G CA -0.335 44.801 45.100 0.060 0.000 0.651 41 G HN 0.120 nan 8.290 nan 0.000 0.511 42 M N 0.607 120.251 119.600 0.073 0.000 2.267 42 M HA 0.413 4.893 4.480 0.001 0.000 0.303 42 M C -0.013 176.312 176.300 0.042 0.000 1.164 42 M CA -0.188 55.151 55.300 0.065 0.000 1.060 42 M CB 0.593 33.241 32.600 0.080 0.000 1.455 42 M HN 0.066 nan 8.290 nan 0.000 0.483 43 N N 2.280 120.999 118.700 0.032 0.000 2.762 43 N HA 0.341 5.081 4.740 0.001 0.000 0.252 43 N C -2.656 172.860 175.510 0.011 0.000 1.269 43 N CA -0.844 52.224 53.050 0.029 0.000 0.799 43 N CB 0.644 39.163 38.487 0.053 0.000 1.173 43 N HN 0.453 nan 8.380 nan 0.000 0.516 44 P HA 0.163 nan 4.420 nan 0.000 0.277 44 P C 0.086 177.370 177.300 -0.027 0.000 1.240 44 P CA -0.058 63.014 63.100 -0.047 0.000 0.798 44 P CB 1.019 32.671 31.700 -0.080 0.000 0.979 45 T N -2.001 112.536 114.554 -0.029 0.000 2.918 45 T HA 0.221 4.571 4.350 0.001 0.000 0.283 45 T C 1.171 175.867 174.700 -0.006 0.000 1.001 45 T CA -0.569 61.530 62.100 -0.001 0.000 1.041 45 T CB 1.235 70.110 68.868 0.011 0.000 1.028 45 T HN 0.391 nan 8.240 nan 0.000 0.511 46 E N 1.041 121.252 120.200 0.020 0.000 2.049 46 E HA -0.203 4.147 4.350 0.001 0.000 0.198 46 E C 2.465 179.121 176.600 0.094 0.000 1.007 46 E CA 1.426 57.841 56.400 0.025 0.000 0.809 46 E CB -0.496 29.264 29.700 0.100 0.000 0.749 46 E HN 0.833 nan 8.360 nan 0.000 0.450 47 A N 1.066 123.968 122.820 0.138 0.000 1.948 47 A HA -0.309 4.011 4.320 0.001 0.000 0.220 47 A C 2.064 179.725 177.584 0.128 0.000 1.177 47 A CA 1.703 53.841 52.037 0.168 0.000 0.636 47 A CB -0.551 18.511 19.000 0.104 0.000 0.815 47 A HN 0.232 nan 8.150 nan 0.000 0.449 48 Q N -0.880 118.945 119.800 0.042 0.000 2.170 48 Q HA -0.111 4.229 4.340 0.001 0.000 0.203 48 Q C 2.084 178.038 176.000 -0.076 0.000 0.976 48 Q CA 1.512 57.290 55.803 -0.042 0.000 0.858 48 Q CB -0.192 28.466 28.738 -0.132 0.000 0.907 48 Q HN 0.523 nan 8.270 nan 0.000 0.433 49 V N -0.032 119.840 119.914 -0.069 0.000 2.346 49 V HA -0.229 3.892 4.120 0.001 0.000 0.244 49 V C 1.997 178.078 176.094 -0.022 0.000 1.037 49 V CA 1.595 63.834 62.300 -0.101 0.000 1.029 49 V CB -0.457 31.242 31.823 -0.206 0.000 0.663 49 V HN 0.451 nan 8.190 nan 0.000 0.454 50 H N 0.117 119.247 119.070 0.100 0.000 2.321 50 H HA -0.143 4.413 4.556 0.000 0.000 0.300 50 H C 2.259 177.663 175.328 0.127 0.000 1.087 50 H CA 1.622 57.731 56.048 0.102 0.000 1.319 50 H CB -0.265 29.541 29.762 0.072 0.000 1.379 50 H HN 0.508 nan 8.280 nan 0.000 0.501 51 Q N 0.361 120.334 119.800 0.288 0.000 2.561 51 Q HA -0.112 4.228 4.340 0.001 0.000 0.217 51 Q C 0.290 176.384 176.000 0.157 0.000 0.980 51 Q CA 0.745 56.684 55.803 0.227 0.000 0.927 51 Q CB 0.092 28.976 28.738 0.243 0.000 0.980 51 Q HN 0.580 nan 8.270 nan 0.000 0.525 52 H N -2.244 116.851 119.070 0.042 0.000 2.575 52 H HA 0.277 4.833 4.556 0.000 0.000 0.256 52 H C 0.741 176.083 175.328 0.024 0.000 1.162 52 H CA 0.383 56.438 56.048 0.011 0.000 0.969 52 H CB 1.088 30.841 29.762 -0.016 0.000 1.796 52 H HN 0.250 nan 8.280 nan 0.000 0.607 53 G N -0.364 108.533 108.800 0.161 0.000 2.284 53 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 53 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 53 G C 1.008 176.069 174.900 0.268 0.000 1.009 53 G CA -0.249 44.987 45.100 0.227 0.000 0.625 53 G HN 0.729 nan 8.290 nan 0.000 0.501 54 G N 0.922 109.833 108.800 0.184 0.000 2.414 54 G HA2 0.546 4.506 3.960 0.001 0.000 0.236 54 G HA3 0.546 4.506 3.960 0.001 0.000 0.236 54 G C 0.449 175.439 174.900 0.150 0.000 1.293 54 G CA 1.662 46.830 45.100 0.113 0.000 0.869 54 G HN 1.568 nan 8.290 nan 0.000 0.556 55 T N -0.842 113.787 114.554 0.124 0.000 2.924 55 T HA 0.561 4.912 4.350 0.001 0.000 0.291 55 T C 0.913 175.697 174.700 0.140 0.000 1.045 55 T CA -0.868 61.326 62.100 0.155 0.000 1.015 55 T CB 2.341 71.259 68.868 0.084 0.000 1.103 55 T HN 0.329 nan 8.240 nan 0.000 0.496 56 K N 1.272 121.769 120.400 0.162 0.000 2.020 56 K HA 0.187 4.507 4.320 0.001 0.000 0.206 56 K C 0.741 177.387 176.600 0.077 0.000 1.038 56 K CA 0.975 57.341 56.287 0.131 0.000 0.947 56 K CB -0.378 32.204 32.500 0.137 0.000 0.744 56 K HN 0.806 nan 8.250 nan 0.000 0.442 57 K N 0.715 121.151 120.400 0.060 0.000 2.258 57 K HA 0.031 4.351 4.320 0.001 0.000 0.264 57 K C 0.961 177.581 176.600 0.034 0.000 1.007 57 K CA -0.270 56.042 56.287 0.042 0.000 0.941 57 K CB 0.434 32.953 32.500 0.032 0.000 0.966 57 K HN -0.094 nan 8.250 nan 0.000 0.480 58 M N 1.393 121.011 119.600 0.031 0.000 2.213 58 M HA -0.065 4.415 4.480 0.001 0.000 0.263 58 M C 1.448 177.756 176.300 0.013 0.000 1.062 58 M CA 1.583 56.899 55.300 0.027 0.000 1.105 58 M CB -0.955 31.664 32.600 0.031 0.000 1.385 58 M HN 1.022 nan 8.290 nan 0.000 0.417 59 G N -0.828 107.977 108.800 0.008 0.000 3.518 59 G HA2 0.122 4.082 3.960 0.001 0.000 0.273 59 G HA3 0.122 4.082 3.960 0.001 0.000 0.273 59 G C 1.147 176.041 174.900 -0.010 0.000 1.199 59 G CA -0.207 44.892 45.100 -0.001 0.000 0.899 59 G HN 0.435 nan 8.290 nan 0.000 0.533 60 E N -0.209 119.982 120.200 -0.016 0.000 2.057 60 E HA 0.131 4.482 4.350 0.001 0.000 0.190 60 E C 0.765 177.333 176.600 -0.055 0.000 0.969 60 E CA 0.510 56.895 56.400 -0.024 0.000 0.812 60 E CB 0.381 30.075 29.700 -0.010 0.000 0.777 60 E HN 0.241 nan 8.360 nan 0.000 0.455 61 K N -0.058 120.280 120.400 -0.103 0.000 2.502 61 K HA 0.583 4.904 4.320 0.001 0.000 0.257 61 K C -1.883 174.536 176.600 -0.302 0.000 0.938 61 K CA -0.542 55.630 56.287 -0.192 0.000 0.819 61 K CB 2.143 34.504 32.500 -0.232 0.000 1.333 61 K HN 0.052 nan 8.250 nan 0.000 0.434 62 A N 2.813 125.459 122.820 -0.289 0.000 2.330 62 A HA 0.712 5.032 4.320 0.001 0.000 0.329 62 A C -1.728 175.692 177.584 -0.274 0.000 1.135 62 A CA -0.605 51.295 52.037 -0.228 0.000 0.817 62 A CB 0.695 19.663 19.000 -0.055 0.000 1.269 62 A HN 0.683 nan 8.150 nan 0.000 0.469 63 Y N 0.473 120.851 120.300 0.130 0.000 2.477 63 Y HA 0.411 4.962 4.550 0.003 0.000 0.347 63 Y C 0.262 176.301 175.900 0.232 0.000 0.981 63 Y CA -0.973 57.211 58.100 0.140 0.000 1.033 63 Y CB 2.428 40.964 38.460 0.127 0.000 1.245 63 Y HN 0.661 nan 8.280 nan 0.000 0.455 64 K N 1.847 122.440 120.400 0.321 0.000 2.109 64 K HA 0.258 4.578 4.320 0.001 0.000 0.243 64 K C 0.486 176.993 176.600 -0.155 0.000 1.006 64 K CA -0.782 55.647 56.287 0.237 0.000 0.917 64 K CB 1.328 33.907 32.500 0.130 0.000 1.081 64 K HN 0.516 nan 8.250 nan 0.000 0.468 65 L N 1.146 122.047 121.223 -0.536 0.000 2.131 65 L HA -0.148 4.193 4.340 0.001 0.000 0.210 65 L C 1.445 178.039 176.870 -0.461 0.000 1.092 65 L CA 1.937 56.115 54.840 -1.104 0.000 0.759 65 L CB -0.471 41.127 42.059 -0.769 0.000 0.903 65 L HN 0.601 nan 8.230 nan 0.000 0.435 66 E N -0.009 120.057 120.200 -0.223 0.000 2.338 66 E HA -0.127 4.223 4.350 0.001 0.000 0.197 66 E C 2.026 178.556 176.600 -0.116 0.000 1.007 66 E CA 1.041 57.364 56.400 -0.127 0.000 0.849 66 E CB -0.087 29.578 29.700 -0.058 0.000 0.774 66 E HN 0.657 nan 8.360 nan 0.000 0.506 67 E N -0.376 119.747 120.200 -0.128 0.000 2.216 67 E HA 0.063 4.413 4.350 0.001 0.000 0.192 67 E C 1.909 178.370 176.600 -0.231 0.000 0.973 67 E CA 0.170 56.491 56.400 -0.132 0.000 0.851 67 E CB 0.135 29.808 29.700 -0.045 0.000 0.804 67 E HN 0.259 nan 8.360 nan 0.000 0.477 68 I N 1.294 121.713 120.570 -0.253 0.000 2.202 68 I HA -0.258 3.912 4.170 0.001 0.000 0.242 68 I C 2.338 178.388 176.117 -0.111 0.000 1.091 68 I CA 0.761 61.926 61.300 -0.226 0.000 1.368 68 I CB -0.146 37.725 38.000 -0.213 0.000 1.058 68 I HN 0.110 nan 8.210 nan 0.000 0.410 69 L N 1.210 122.372 121.223 -0.102 0.000 1.965 69 L HA -0.240 4.100 4.340 0.001 0.000 0.226 69 L C -0.183 176.705 176.870 0.030 0.000 1.083 69 L CA 2.173 57.021 54.840 0.014 0.000 0.790 69 L CB -2.477 39.568 42.059 -0.023 0.000 0.898 69 L HN 0.200 nan 8.230 nan 0.000 0.439 70 P HA -0.227 nan 4.420 nan 0.000 0.217 70 P C 1.814 179.088 177.300 -0.044 0.000 1.151 70 P CA 1.909 64.982 63.100 -0.045 0.000 0.849 70 P CB -0.069 31.596 31.700 -0.059 0.000 0.787 71 I N -1.445 119.095 120.570 -0.051 0.000 2.113 71 I HA -0.283 3.887 4.170 0.001 0.000 0.238 71 I C 2.804 178.943 176.117 0.037 0.000 1.070 71 I CA 1.642 62.930 61.300 -0.020 0.000 1.332 71 I CB -0.985 36.960 38.000 -0.091 0.000 1.044 71 I HN -0.102 nan 8.210 nan 0.000 0.402 72 Y N 1.949 122.208 120.300 -0.069 0.000 2.069 72 Y HA -0.378 4.173 4.550 0.000 0.000 0.278 72 Y C 2.454 178.335 175.900 -0.032 0.000 1.175 72 Y CA 2.250 60.317 58.100 -0.054 0.000 1.134 72 Y CB -0.799 37.625 38.460 -0.061 0.000 0.965 72 Y HN 0.231 nan 8.280 nan 0.000 0.498 73 E N -0.206 119.789 120.200 -0.342 0.000 2.021 73 E HA -0.265 4.085 4.350 0.001 0.000 0.200 73 E C 2.152 178.604 176.600 -0.246 0.000 1.015 73 E CA 1.768 57.929 56.400 -0.397 0.000 0.824 73 E CB -0.148 29.449 29.700 -0.173 0.000 0.762 73 E HN 0.548 nan 8.360 nan 0.000 0.454 74 E N 0.355 120.491 120.200 -0.108 0.000 2.035 74 E HA -0.282 4.068 4.350 0.001 0.000 0.204 74 E C 2.046 178.646 176.600 -0.000 0.000 1.025 74 E CA 1.618 58.001 56.400 -0.028 0.000 0.835 74 E CB -0.680 29.036 29.700 0.026 0.000 0.764 74 E HN 0.319 nan 8.360 nan 0.000 0.457 75 M N 1.142 120.764 119.600 0.036 0.000 2.195 75 M HA -0.203 4.278 4.480 0.001 0.000 0.254 75 M C 1.833 178.062 176.300 -0.118 0.000 1.083 75 M CA 1.617 56.867 55.300 -0.084 0.000 1.069 75 M CB -0.266 32.263 32.600 -0.119 0.000 1.364 75 M HN -0.060 nan 8.290 nan 0.000 0.403 76 S N -1.057 114.536 115.700 -0.178 0.000 2.527 76 S HA 0.031 4.502 4.470 0.001 0.000 0.222 76 S C 1.804 176.337 174.600 -0.112 0.000 0.985 76 S CA 0.778 58.869 58.200 -0.182 0.000 0.921 76 S CB -0.233 62.764 63.200 -0.337 0.000 0.772 76 S HN 0.554 nan 8.310 nan 0.000 0.529 77 S N 1.394 117.047 115.700 -0.079 0.000 2.402 77 S HA -0.005 4.465 4.470 0.001 0.000 0.229 77 S C 1.040 175.619 174.600 -0.034 0.000 1.021 77 S CA 0.889 59.060 58.200 -0.049 0.000 0.974 77 S CB -0.097 63.086 63.200 -0.028 0.000 0.800 77 S HN 0.413 nan 8.310 nan 0.000 0.484 78 K N 1.897 122.280 120.400 -0.028 0.000 2.414 78 K HA 0.016 4.336 4.320 0.001 0.000 0.272 78 K C -0.084 176.497 176.600 -0.032 0.000 0.993 78 K CA 0.554 56.827 56.287 -0.024 0.000 0.964 78 K CB 0.354 32.839 32.500 -0.026 0.000 0.925 78 K HN -0.060 nan 8.250 nan 0.000 0.487 79 D N 1.254 121.636 120.400 -0.030 0.000 2.514 79 D HA -0.004 4.636 4.640 0.001 0.000 0.225 79 D C -0.205 176.073 176.300 -0.036 0.000 1.159 79 D CA 0.161 54.143 54.000 -0.030 0.000 0.823 79 D CB 0.750 41.534 40.800 -0.027 0.000 1.097 79 D HN 0.511 nan 8.370 nan 0.000 0.519 80 T N 0.552 115.082 114.554 -0.041 0.000 3.607 80 T HA 0.270 4.621 4.350 0.001 0.000 0.225 80 T C 1.431 176.096 174.700 -0.059 0.000 0.904 80 T CA -0.051 62.014 62.100 -0.057 0.000 0.962 80 T CB -0.441 68.394 68.868 -0.055 0.000 1.221 80 T HN 0.129 nan 8.240 nan 0.000 0.641 81 G N 1.092 109.865 108.800 -0.046 0.000 2.484 81 G HA2 0.168 4.129 3.960 0.001 0.000 0.218 81 G HA3 0.168 4.129 3.960 0.001 0.000 0.218 81 G C 0.254 175.131 174.900 -0.038 0.000 1.130 81 G CA 0.370 45.455 45.100 -0.025 0.000 0.784 81 G HN 0.644 nan 8.290 nan 0.000 0.543 82 T N -1.341 113.153 114.554 -0.100 0.000 0.559 82 T HA 0.229 4.580 4.350 0.001 0.000 0.772 82 T C -0.281 174.306 174.700 -0.189 0.000 0.992 82 T CA -0.364 61.589 62.100 -0.245 0.000 4.067 82 T CB -1.205 67.387 68.868 -0.460 0.000 2.298 82 T HN 1.109 nan 8.240 nan 0.000 0.397 83 A N 2.212 124.894 122.820 -0.230 0.000 2.294 83 A HA 0.947 5.267 4.320 0.001 0.000 0.330 83 A C 1.595 179.153 177.584 -0.044 0.000 1.133 83 A CA 0.099 52.089 52.037 -0.079 0.000 0.836 83 A CB 0.759 19.726 19.000 -0.054 0.000 1.190 83 A HN 1.895 nan 8.150 nan 0.000 0.492 84 A N 0.694 123.600 122.820 0.143 0.000 1.958 84 A HA -0.226 4.095 4.320 0.001 0.000 0.221 84 A C 1.470 179.157 177.584 0.171 0.000 1.178 84 A CA 2.508 54.705 52.037 0.267 0.000 0.642 84 A CB -0.957 18.154 19.000 0.186 0.000 0.816 84 A HN 0.852 nan 8.150 nan 0.000 0.453 85 D N 0.582 121.017 120.400 0.058 0.000 2.156 85 D HA -0.240 4.400 4.640 0.001 0.000 0.190 85 D C 1.716 178.001 176.300 -0.025 0.000 0.998 85 D CA 1.783 55.795 54.000 0.020 0.000 0.842 85 D CB -1.072 39.719 40.800 -0.015 0.000 0.974 85 D HN 0.725 nan 8.370 nan 0.000 0.447 86 E N 0.037 120.149 120.200 -0.145 0.000 2.130 86 E HA -0.192 4.158 4.350 0.001 0.000 0.196 86 E C 2.322 178.783 176.600 -0.231 0.000 0.998 86 E CA 0.850 57.105 56.400 -0.241 0.000 0.806 86 E CB -0.526 28.937 29.700 -0.395 0.000 0.738 86 E HN 0.374 nan 8.360 nan 0.000 0.459 87 F N 0.054 119.990 119.950 -0.024 0.000 2.234 87 F HA -0.141 4.387 4.527 0.000 0.000 0.299 87 F C 2.401 178.213 175.800 0.020 0.000 1.087 87 F CA 0.259 58.226 58.000 -0.054 0.000 1.340 87 F CB -0.071 38.952 39.000 0.039 0.000 1.031 87 F HN 0.012 nan 8.300 nan 0.000 0.500 88 M N 0.461 120.216 119.600 0.257 0.000 2.101 88 M HA -0.147 4.333 4.480 0.001 0.000 0.259 88 M C 2.251 178.613 176.300 0.104 0.000 1.083 88 M CA 1.616 57.052 55.300 0.226 0.000 1.114 88 M CB -0.791 31.925 32.600 0.194 0.000 1.281 88 M HN -0.136 nan 8.290 nan 0.000 0.422 89 E N 0.324 120.554 120.200 0.050 0.000 2.136 89 E HA -0.272 4.078 4.350 0.001 0.000 0.208 89 E C 2.003 178.590 176.600 -0.022 0.000 1.035 89 E CA 1.827 58.229 56.400 0.005 0.000 0.838 89 E CB -1.121 28.567 29.700 -0.022 0.000 0.748 89 E HN 0.575 nan 8.360 nan 0.000 0.459 90 A N 0.703 123.497 122.820 -0.043 0.000 1.859 90 A HA -0.192 4.129 4.320 0.001 0.000 0.217 90 A C 2.275 179.840 177.584 -0.031 0.000 1.198 90 A CA 1.704 53.692 52.037 -0.083 0.000 0.629 90 A CB -1.159 17.750 19.000 -0.151 0.000 0.830 90 A HN 0.242 nan 8.150 nan 0.000 0.446 91 F N 0.314 120.258 119.950 -0.010 0.000 2.102 91 F HA -0.203 4.325 4.527 0.001 0.000 0.298 91 F C 2.476 178.163 175.800 -0.189 0.000 1.105 91 F CA 1.586 59.515 58.000 -0.117 0.000 1.239 91 F CB -0.075 38.649 39.000 -0.461 0.000 0.991 91 F HN 0.121 nan 8.300 nan 0.000 0.474 92 K N -0.494 119.866 120.400 -0.067 0.000 2.144 92 K HA -0.295 4.026 4.320 0.001 0.000 0.209 92 K C 2.027 178.619 176.600 -0.013 0.000 1.047 92 K CA 1.933 58.192 56.287 -0.047 0.000 0.927 92 K CB -1.160 31.346 32.500 0.010 0.000 0.716 92 K HN 0.260 nan 8.250 nan 0.000 0.454 93 T N -0.001 114.505 114.554 -0.080 0.000 2.802 93 T HA -0.160 4.190 4.350 0.001 0.000 0.269 93 T C 1.265 175.763 174.700 -0.336 0.000 1.062 93 T CA 1.278 63.223 62.100 -0.259 0.000 1.133 93 T CB -0.167 68.424 68.868 -0.461 0.000 0.852 93 T HN 0.218 nan 8.240 nan 0.000 0.485 94 F N 0.150 120.114 119.950 0.023 0.000 2.695 94 F HA 0.350 4.877 4.527 0.001 0.000 0.303 94 F C 0.893 176.733 175.800 0.067 0.000 1.091 94 F CA -0.652 57.379 58.000 0.051 0.000 1.300 94 F CB 0.349 39.401 39.000 0.086 0.000 1.071 94 F HN 0.013 nan 8.300 nan 0.000 0.578 95 D N 1.592 122.119 120.400 0.211 0.000 2.441 95 D HA 0.016 4.656 4.640 0.001 0.000 0.243 95 D C 1.482 177.874 176.300 0.154 0.000 1.257 95 D CA 0.267 54.400 54.000 0.223 0.000 1.027 95 D CB 0.254 41.209 40.800 0.259 0.000 1.084 95 D HN 0.213 nan 8.370 nan 0.000 0.514 96 R N 1.707 122.293 120.500 0.143 0.000 2.117 96 R HA -0.148 4.192 4.340 0.001 0.000 0.243 96 R C 0.834 177.180 176.300 0.077 0.000 1.143 96 R CA 1.223 57.382 56.100 0.097 0.000 0.968 96 R CB 0.232 30.585 30.300 0.089 0.000 0.863 96 R HN 0.508 nan 8.270 nan 0.000 0.444 97 E N -1.132 119.118 120.200 0.084 0.000 2.603 97 E HA 0.126 4.476 4.350 0.001 0.000 0.211 97 E C 0.234 176.876 176.600 0.069 0.000 0.995 97 E CA 0.216 56.654 56.400 0.064 0.000 0.990 97 E CB 1.399 31.128 29.700 0.048 0.000 1.036 97 E HN 0.423 nan 8.360 nan 0.000 0.475 98 G N 2.450 111.309 108.800 0.099 0.000 2.341 98 G HA2 -0.304 3.657 3.960 0.001 0.000 0.292 98 G HA3 -0.304 3.657 3.960 0.001 0.000 0.292 98 G C 0.845 175.796 174.900 0.085 0.000 1.021 98 G CA 0.485 45.649 45.100 0.107 0.000 0.905 98 G HN 0.152 nan 8.290 nan 0.000 0.508 99 Q N -1.316 118.527 119.800 0.073 0.000 2.396 99 Q HA 0.319 4.660 4.340 0.001 0.000 0.220 99 Q C 2.079 178.051 176.000 -0.047 0.000 0.900 99 Q CA 1.614 57.426 55.803 0.015 0.000 0.925 99 Q CB 0.566 29.302 28.738 -0.003 0.000 1.065 99 Q HN 1.604 nan 8.270 nan 0.000 0.535 100 G N 0.314 109.079 108.800 -0.058 0.000 2.159 100 G HA2 -0.153 3.808 3.960 0.001 0.000 0.170 100 G HA3 -0.153 3.808 3.960 0.001 0.000 0.170 100 G C -0.243 174.268 174.900 -0.648 0.000 1.007 100 G CA -0.237 44.546 45.100 -0.528 0.000 0.672 100 G HN 0.155 nan 8.290 nan 0.000 0.507 101 L N 1.044 122.176 121.223 -0.151 0.000 2.322 101 L HA 0.759 5.099 4.340 0.001 0.000 0.281 101 L C 0.204 177.136 176.870 0.102 0.000 1.014 101 L CA -1.025 53.775 54.840 -0.067 0.000 0.815 101 L CB 1.706 43.741 42.059 -0.039 0.000 1.247 101 L HN 0.027 nan 8.230 nan 0.000 0.421 102 I N 1.525 122.161 120.570 0.110 0.000 2.545 102 I HA 0.202 4.373 4.170 0.001 0.000 0.292 102 I C 0.333 176.477 176.117 0.045 0.000 1.040 102 I CA -0.618 60.760 61.300 0.128 0.000 1.068 102 I CB 2.330 40.428 38.000 0.164 0.000 1.251 102 I HN 0.606 nan 8.210 nan 0.000 0.424 103 S N 3.609 119.328 115.700 0.032 0.000 2.546 103 S HA -0.016 4.455 4.470 0.001 0.000 0.290 103 S C 1.429 176.009 174.600 -0.035 0.000 1.262 103 S CA 0.083 58.279 58.200 -0.007 0.000 1.083 103 S CB 0.756 63.955 63.200 -0.002 0.000 0.859 103 S HN 0.816 nan 8.310 nan 0.000 0.495 104 S N 5.005 120.658 115.700 -0.078 0.000 2.392 104 S HA -0.219 4.251 4.470 0.001 0.000 0.232 104 S C 2.140 176.666 174.600 -0.123 0.000 1.041 104 S CA 1.210 59.321 58.200 -0.148 0.000 1.026 104 S CB -1.330 61.709 63.200 -0.268 0.000 0.845 104 S HN 1.245 nan 8.310 nan 0.000 0.465 105 A N 2.059 124.822 122.820 -0.094 0.000 1.884 105 A HA -0.219 4.101 4.320 0.001 0.000 0.219 105 A C 2.229 179.779 177.584 -0.058 0.000 1.197 105 A CA 1.903 53.898 52.037 -0.071 0.000 0.637 105 A CB -0.921 18.050 19.000 -0.049 0.000 0.827 105 A HN 0.713 nan 8.150 nan 0.000 0.450 106 E N -0.427 119.740 120.200 -0.054 0.000 2.015 106 E HA -0.143 4.207 4.350 0.001 0.000 0.191 106 E C 2.044 178.561 176.600 -0.139 0.000 0.991 106 E CA 1.202 57.548 56.400 -0.090 0.000 0.802 106 E CB -0.353 29.300 29.700 -0.079 0.000 0.759 106 E HN 0.666 nan 8.360 nan 0.000 0.447 107 I N 1.142 121.662 120.570 -0.084 0.000 2.091 107 I HA -0.387 3.784 4.170 0.001 0.000 0.240 107 I C 2.621 178.761 176.117 0.038 0.000 1.046 107 I CA 1.569 62.868 61.300 -0.002 0.000 1.306 107 I CB -0.631 37.453 38.000 0.140 0.000 1.018 107 I HN 0.138 nan 8.210 nan 0.000 0.404 108 R N 0.504 121.042 120.500 0.064 0.000 2.094 108 R HA -0.209 4.131 4.340 0.001 0.000 0.239 108 R C 2.228 178.537 176.300 0.014 0.000 1.137 108 R CA 1.689 57.832 56.100 0.072 0.000 0.943 108 R CB -0.758 29.552 30.300 0.016 0.000 0.850 108 R HN 0.478 nan 8.270 nan 0.000 0.433 109 N N 0.637 119.322 118.700 -0.025 0.000 2.049 109 N HA -0.190 4.551 4.740 0.001 0.000 0.198 109 N C 1.880 177.367 175.510 -0.037 0.000 1.030 109 N CA 1.782 54.813 53.050 -0.031 0.000 0.870 109 N CB -0.242 38.218 38.487 -0.046 0.000 1.045 109 N HN 0.008 nan 8.380 nan 0.000 0.434 110 V N 2.322 122.177 119.914 -0.099 0.000 2.215 110 V HA -0.263 3.858 4.120 0.001 0.000 0.246 110 V C 2.572 178.659 176.094 -0.013 0.000 1.047 110 V CA 1.717 63.957 62.300 -0.099 0.000 0.999 110 V CB -0.832 30.866 31.823 -0.208 0.000 0.635 110 V HN 0.316 nan 8.190 nan 0.000 0.450 111 L N -0.820 120.412 121.223 0.015 0.000 2.211 111 L HA -0.287 4.053 4.340 0.001 0.000 0.216 111 L C 2.435 179.326 176.870 0.034 0.000 1.092 111 L CA 1.807 56.671 54.840 0.039 0.000 0.767 111 L CB -0.714 41.389 42.059 0.073 0.000 0.894 111 L HN 0.416 nan 8.230 nan 0.000 0.437 112 K N -1.174 119.244 120.400 0.029 0.000 2.102 112 K HA 0.056 4.377 4.320 0.001 0.000 0.208 112 K C 2.059 178.673 176.600 0.023 0.000 1.027 112 K CA 0.462 56.765 56.287 0.026 0.000 0.958 112 K CB -0.087 32.425 32.500 0.021 0.000 0.819 112 K HN 0.009 nan 8.250 nan 0.000 0.453 113 M N 1.231 120.842 119.600 0.019 0.000 2.279 113 M HA 0.018 4.499 4.480 0.001 0.000 0.264 113 M C 1.086 177.405 176.300 0.031 0.000 1.062 113 M CA 1.340 56.654 55.300 0.023 0.000 1.099 113 M CB -0.720 31.894 32.600 0.022 0.000 1.394 113 M HN 0.091 nan 8.290 nan 0.000 0.426 114 L N -2.241 119.002 121.223 0.033 0.000 2.421 114 L HA 0.638 4.979 4.340 0.001 0.000 0.267 114 L C 1.463 178.356 176.870 0.039 0.000 1.036 114 L CA -0.525 54.341 54.840 0.043 0.000 0.829 114 L CB -0.153 41.943 42.059 0.063 0.000 1.437 114 L HN 0.363 nan 8.230 nan 0.000 0.488 115 G N 0.366 109.191 108.800 0.041 0.000 2.549 115 G HA2 -0.286 3.675 3.960 0.001 0.000 0.338 115 G HA3 -0.286 3.675 3.960 0.001 0.000 0.338 115 G C -0.083 174.838 174.900 0.036 0.000 1.342 115 G CA -0.063 45.059 45.100 0.036 0.000 0.935 115 G HN 0.738 nan 8.290 nan 0.000 0.534 116 E N 2.200 122.423 120.200 0.037 0.000 2.059 116 E HA 0.108 4.459 4.350 0.001 0.000 0.262 116 E C 1.050 177.674 176.600 0.038 0.000 1.230 116 E CA -0.318 56.107 56.400 0.042 0.000 0.951 116 E CB 0.136 29.864 29.700 0.046 0.000 1.038 116 E HN 0.403 nan 8.360 nan 0.000 0.425 117 R N 2.171 122.693 120.500 0.036 0.000 2.709 117 R HA -0.028 4.313 4.340 0.001 0.000 0.272 117 R C 0.367 176.687 176.300 0.034 0.000 0.977 117 R CA 0.689 56.809 56.100 0.033 0.000 1.105 117 R CB 0.070 30.389 30.300 0.031 0.000 0.956 117 R HN 0.486 nan 8.270 nan 0.000 0.437 118 I N -0.360 120.229 120.570 0.032 0.000 2.892 118 I HA 0.161 4.331 4.170 0.001 0.000 0.306 118 I C 0.164 176.299 176.117 0.030 0.000 1.078 118 I CA -0.809 60.510 61.300 0.032 0.000 1.032 118 I CB 2.641 40.661 38.000 0.032 0.000 1.229 118 I HN 0.514 nan 8.210 nan 0.000 0.435 119 T N 2.529 117.100 114.554 0.029 0.000 2.868 119 T HA 0.020 4.370 4.350 0.001 0.000 0.292 119 T C 0.941 175.654 174.700 0.022 0.000 1.028 119 T CA -0.176 61.939 62.100 0.024 0.000 1.059 119 T CB 1.266 70.147 68.868 0.022 0.000 0.991 119 T HN 0.687 nan 8.240 nan 0.000 0.531 120 E N 1.501 121.711 120.200 0.015 0.000 2.058 120 E HA -0.205 4.145 4.350 0.001 0.000 0.194 120 E C 1.715 178.320 176.600 0.007 0.000 0.997 120 E CA 1.742 58.148 56.400 0.010 0.000 0.801 120 E CB -0.224 29.477 29.700 0.002 0.000 0.746 120 E HN 0.689 nan 8.360 nan 0.000 0.450 121 D N -0.029 120.373 120.400 0.003 0.000 2.120 121 D HA -0.238 4.403 4.640 0.001 0.000 0.191 121 D C 1.925 178.223 176.300 -0.002 0.000 0.994 121 D CA 1.841 55.838 54.000 -0.005 0.000 0.838 121 D CB -0.232 40.568 40.800 0.001 0.000 0.976 121 D HN 0.377 nan 8.370 nan 0.000 0.447 122 Q N -0.284 119.524 119.800 0.014 0.000 2.197 122 Q HA -0.219 4.121 4.340 0.001 0.000 0.211 122 Q C 2.621 178.637 176.000 0.027 0.000 0.993 122 Q CA 1.552 57.369 55.803 0.024 0.000 0.883 122 Q CB -0.341 28.416 28.738 0.031 0.000 0.916 122 Q HN 0.404 nan 8.270 nan 0.000 0.418 123 C N 0.591 119.918 119.300 0.046 0.000 2.462 123 C HA -0.099 4.361 4.460 0.001 0.000 0.278 123 C C 2.364 177.442 174.990 0.146 0.000 1.253 123 C CA 0.565 59.648 59.018 0.108 0.000 1.713 123 C CB -1.075 26.738 27.740 0.122 0.000 2.049 123 C HN 0.584 nan 8.230 nan 0.000 0.477 124 N N 1.424 120.159 118.700 0.059 0.000 2.007 124 N HA -0.154 4.587 4.740 0.001 0.000 0.197 124 N C 1.134 176.600 175.510 -0.074 0.000 1.050 124 N CA 1.862 54.917 53.050 0.008 0.000 0.856 124 N CB -0.883 37.572 38.487 -0.054 0.000 1.050 124 N HN 0.542 nan 8.380 nan 0.000 0.423 125 D N 1.177 121.467 120.400 -0.184 0.000 2.127 125 D HA -0.167 4.474 4.640 0.001 0.000 0.190 125 D C 2.040 178.069 176.300 -0.453 0.000 1.000 125 D CA 0.691 54.396 54.000 -0.492 0.000 0.839 125 D CB -0.671 39.959 40.800 -0.282 0.000 0.955 125 D HN 0.162 nan 8.370 nan 0.000 0.446 126 I N 0.017 120.535 120.570 -0.087 0.000 2.194 126 I HA -0.270 3.900 4.170 0.001 0.000 0.246 126 I C 2.163 178.227 176.117 -0.089 0.000 1.093 126 I CA 1.218 62.514 61.300 -0.007 0.000 1.355 126 I CB -0.441 37.508 38.000 -0.086 0.000 1.046 126 I HN -0.058 nan 8.210 nan 0.000 0.413 127 F N 0.114 120.012 119.950 -0.086 0.000 2.171 127 F HA -0.233 4.294 4.527 0.000 0.000 0.300 127 F C 2.476 178.216 175.800 -0.100 0.000 1.090 127 F CA 1.984 59.937 58.000 -0.079 0.000 1.293 127 F CB -0.614 38.337 39.000 -0.083 0.000 1.013 127 F HN 0.016 nan 8.300 nan 0.000 0.486 128 T N -0.164 114.377 114.554 -0.022 0.000 2.821 128 T HA -0.155 4.195 4.350 0.001 0.000 0.267 128 T C 1.801 176.490 174.700 -0.019 0.000 1.046 128 T CA 1.193 63.230 62.100 -0.105 0.000 1.139 128 T CB -0.621 68.067 68.868 -0.299 0.000 0.871 128 T HN 0.184 nan 8.240 nan 0.000 0.454 129 F N 0.893 120.835 119.950 -0.014 0.000 2.134 129 F HA -0.088 4.439 4.527 0.000 0.000 0.299 129 F C 2.109 177.865 175.800 -0.074 0.000 1.097 129 F CA 0.233 58.197 58.000 -0.060 0.000 1.264 129 F CB -0.251 38.693 39.000 -0.093 0.000 1.001 129 F HN 0.156 nan 8.300 nan 0.000 0.479 130 C N 0.021 119.389 119.300 0.114 0.000 2.559 130 C HA 0.125 4.585 4.460 0.001 0.000 0.300 130 C C 0.265 175.274 174.990 0.031 0.000 1.288 130 C CA -0.781 58.250 59.018 0.022 0.000 1.699 130 C CB -2.132 25.574 27.740 -0.056 0.000 1.819 130 C HN 0.522 nan 8.230 nan 0.000 0.600 131 D N 1.198 121.637 120.400 0.064 0.000 2.890 131 D HA -0.207 4.434 4.640 0.001 0.000 0.226 131 D C -0.509 175.827 176.300 0.060 0.000 1.207 131 D CA 0.547 54.581 54.000 0.057 0.000 0.764 131 D CB -0.840 39.984 40.800 0.040 0.000 0.948 131 D HN 0.606 nan 8.370 nan 0.000 0.404 132 I N 2.872 123.512 120.570 0.115 0.000 2.390 132 I HA 0.332 4.503 4.170 0.001 0.000 0.283 132 I C 0.771 176.971 176.117 0.139 0.000 1.016 132 I CA -0.988 60.401 61.300 0.147 0.000 1.151 132 I CB 0.972 39.109 38.000 0.229 0.000 1.293 132 I HN -0.008 nan 8.210 nan 0.000 0.458 133 R N 4.950 125.480 120.500 0.050 0.000 2.553 133 R HA 0.482 4.822 4.340 0.001 0.000 0.263 133 R C -0.171 176.110 176.300 -0.030 0.000 1.066 133 R CA -0.686 55.412 56.100 -0.004 0.000 1.135 133 R CB 0.802 31.095 30.300 -0.012 0.000 1.148 133 R HN 0.656 nan 8.270 nan 0.000 0.558 134 E N 0.302 120.464 120.200 -0.062 0.000 2.210 134 E HA 0.285 4.636 4.350 0.001 0.000 0.266 134 E C -1.088 175.479 176.600 -0.055 0.000 0.883 134 E CA -0.780 55.577 56.400 -0.071 0.000 0.761 134 E CB 1.896 31.530 29.700 -0.111 0.000 1.156 134 E HN 0.327 nan 8.360 nan 0.000 0.412 135 D N 3.131 123.504 120.400 -0.045 0.000 2.340 135 D HA 0.178 4.819 4.640 0.001 0.000 0.251 135 D C 1.621 177.899 176.300 -0.036 0.000 1.080 135 D CA -0.479 53.499 54.000 -0.037 0.000 0.971 135 D CB 1.160 41.941 40.800 -0.032 0.000 1.137 135 D HN 0.638 nan 8.370 nan 0.000 0.475 136 I N 0.569 121.121 120.570 -0.030 0.000 3.919 136 I HA -0.383 3.787 4.170 0.001 0.000 0.148 136 I C 0.821 176.921 176.117 -0.029 0.000 0.741 136 I CA 1.806 63.089 61.300 -0.027 0.000 0.926 136 I CB -0.277 37.710 38.000 -0.021 0.000 0.726 136 I HN 0.401 nan 8.210 nan 0.000 0.275 137 D N -0.183 120.203 120.400 -0.024 0.000 2.940 137 D HA 0.298 4.939 4.640 0.001 0.000 0.366 137 D C -0.034 176.253 176.300 -0.021 0.000 1.446 137 D CA 0.162 54.148 54.000 -0.023 0.000 0.780 137 D CB 0.705 41.495 40.800 -0.016 0.000 1.206 137 D HN 0.336 nan 8.370 nan 0.000 0.454 138 G N 0.906 109.690 108.800 -0.026 0.000 4.928 138 G HA2 0.102 4.062 3.960 0.001 0.000 0.321 138 G HA3 0.102 4.062 3.960 0.001 0.000 0.321 138 G C 0.856 175.734 174.900 -0.037 0.000 1.455 138 G CA -0.511 44.572 45.100 -0.029 0.000 1.081 138 G HN -0.005 nan 8.290 nan 0.000 0.569 139 N N 0.686 119.364 118.700 -0.036 0.000 2.294 139 N HA -0.107 4.634 4.740 0.001 0.000 0.218 139 N C 0.493 175.974 175.510 -0.048 0.000 1.183 139 N CA 0.617 53.641 53.050 -0.045 0.000 0.830 139 N CB 0.100 38.566 38.487 -0.035 0.000 0.841 139 N HN 0.242 nan 8.380 nan 0.000 0.340 140 I N 0.975 121.520 120.570 -0.041 0.000 2.336 140 I HA 0.162 4.332 4.170 0.001 0.000 0.292 140 I C -0.041 176.027 176.117 -0.081 0.000 0.991 140 I CA -0.465 60.819 61.300 -0.026 0.000 1.227 140 I CB 1.194 39.217 38.000 0.039 0.000 1.366 140 I HN 0.091 nan 8.210 nan 0.000 0.466 141 K N 6.475 126.805 120.400 -0.116 0.000 2.294 141 K HA 0.041 4.362 4.320 0.001 0.000 0.288 141 K C 0.511 176.959 176.600 -0.254 0.000 1.072 141 K CA -0.198 55.943 56.287 -0.243 0.000 0.960 141 K CB 0.065 32.459 32.500 -0.176 0.000 1.043 141 K HN 0.537 nan 8.250 nan 0.000 0.455 142 Y N 0.959 121.148 120.300 -0.185 0.000 2.207 142 Y HA -0.240 4.311 4.550 0.001 0.000 0.287 142 Y C 1.827 177.562 175.900 -0.276 0.000 1.156 142 Y CA 1.093 58.956 58.100 -0.396 0.000 1.182 142 Y CB -0.527 37.493 38.460 -0.733 0.000 0.979 142 Y HN 0.613 nan 8.280 nan 0.000 0.521 143 E N 0.594 120.754 120.200 -0.066 0.000 2.070 143 E HA -0.275 4.076 4.350 0.001 0.000 0.197 143 E C 1.791 178.389 176.600 -0.004 0.000 1.004 143 E CA 1.436 57.874 56.400 0.064 0.000 0.805 143 E CB -0.258 29.443 29.700 0.001 0.000 0.744 143 E HN 0.547 nan 8.360 nan 0.000 0.451 144 D N 0.300 120.660 120.400 -0.066 0.000 2.182 144 D HA -0.219 4.421 4.640 0.001 0.000 0.193 144 D C 2.129 178.395 176.300 -0.058 0.000 0.999 144 D CA 1.299 55.267 54.000 -0.053 0.000 0.850 144 D CB -0.438 40.328 40.800 -0.057 0.000 0.994 144 D HN 0.139 nan 8.370 nan 0.000 0.450 145 L N 1.161 122.332 121.223 -0.087 0.000 2.030 145 L HA -0.251 4.089 4.340 0.001 0.000 0.222 145 L C 2.559 179.359 176.870 -0.117 0.000 1.082 145 L CA 2.334 57.084 54.840 -0.150 0.000 0.785 145 L CB -1.149 40.780 42.059 -0.216 0.000 0.895 145 L HN 0.273 nan 8.230 nan 0.000 0.439 146 M N -0.784 118.788 119.600 -0.047 0.000 2.180 146 M HA -0.330 4.151 4.480 0.001 0.000 0.260 146 M C 2.283 178.556 176.300 -0.045 0.000 1.071 146 M CA 2.518 57.811 55.300 -0.011 0.000 1.096 146 M CB -0.322 32.361 32.600 0.139 0.000 1.276 146 M HN 0.258 nan 8.290 nan 0.000 0.426 147 K N 0.323 120.724 120.400 0.001 0.000 2.000 147 K HA -0.248 4.073 4.320 0.001 0.000 0.218 147 K C 2.001 178.583 176.600 -0.030 0.000 1.053 147 K CA 2.473 58.761 56.287 0.001 0.000 0.946 147 K CB -0.450 32.057 32.500 0.012 0.000 0.723 147 K HN 0.414 nan 8.250 nan 0.000 0.446 148 K N 0.609 120.982 120.400 -0.044 0.000 2.052 148 K HA -0.216 4.104 4.320 0.001 0.000 0.215 148 K C 2.164 178.717 176.600 -0.078 0.000 1.053 148 K CA 2.035 58.288 56.287 -0.057 0.000 0.934 148 K CB -0.466 31.996 32.500 -0.063 0.000 0.717 148 K HN -0.022 nan 8.250 nan 0.000 0.450 149 V N 1.474 121.323 119.914 -0.109 0.000 2.231 149 V HA -0.312 3.808 4.120 0.001 0.000 0.248 149 V C 2.219 178.252 176.094 -0.102 0.000 1.054 149 V CA 2.120 64.342 62.300 -0.129 0.000 1.015 149 V CB -0.433 31.276 31.823 -0.189 0.000 0.638 149 V HN 0.396 nan 8.190 nan 0.000 0.444 150 M N -0.201 119.343 119.600 -0.092 0.000 2.629 150 M HA -0.060 4.420 4.480 0.001 0.000 0.257 150 M C 1.951 178.243 176.300 -0.014 0.000 1.071 150 M CA 1.357 56.635 55.300 -0.037 0.000 1.077 150 M CB -0.423 32.183 32.600 0.010 0.000 1.423 150 M HN 0.406 nan 8.290 nan 0.000 0.508 151 A N 0.397 123.199 122.820 -0.030 0.000 2.072 151 A HA 0.439 4.760 4.320 0.001 0.000 0.216 151 A C 1.239 178.804 177.584 -0.030 0.000 1.156 151 A CA 0.817 52.842 52.037 -0.020 0.000 0.701 151 A CB -0.406 18.580 19.000 -0.023 0.000 0.816 151 A HN 0.535 nan 8.150 nan 0.000 0.458 152 G N -0.756 108.007 108.800 -0.061 0.000 2.785 152 G HA2 -0.059 3.901 3.960 0.001 0.000 0.686 152 G HA3 -0.059 3.901 3.960 0.001 0.000 0.686 152 G C -1.298 173.488 174.900 -0.190 0.000 1.155 152 G CA -0.247 44.800 45.100 -0.088 0.000 0.760 152 G HN 0.131 nan 8.290 nan 0.000 0.624 153 P HA 0.014 nan 4.420 nan 0.000 0.225 153 P C 0.271 177.031 177.300 -0.900 0.000 1.148 153 P CA 1.060 63.731 63.100 -0.715 0.000 0.779 153 P CB 0.020 31.105 31.700 -1.025 0.000 0.780 154 F N -0.063 119.846 119.950 -0.069 0.000 2.449 154 F HA 0.373 4.900 4.527 0.000 0.000 0.344 154 F C -1.293 174.487 175.800 -0.033 0.000 1.180 154 F CA -2.564 55.405 58.000 -0.052 0.000 1.209 154 F CB 0.053 39.022 39.000 -0.051 0.000 1.440 154 F HN -0.170 nan 8.300 nan 0.000 0.526 155 P HA -0.171 nan 4.420 nan 0.000 0.212 155 P C 0.358 177.695 177.300 0.061 0.000 0.886 155 P CA 1.330 64.457 63.100 0.045 0.000 1.017 155 P CB 0.193 31.907 31.700 0.023 0.000 0.686 156 D N 0.000 120.433 120.400 0.056 0.000 6.856 156 D HA 0.000 4.640 4.640 0.001 0.000 0.175 156 D CA 0.000 54.026 54.000 0.043 0.000 0.868 156 D CB 0.000 40.820 40.800 0.033 0.000 0.688 156 D HN 0.000 nan 8.370 nan 0.000 0.683