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 3moq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASFE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYVFF AEDVGSNKGA DATA SEQUENCE IIGLMVGGVV IGGEKGAGTA LTVKAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.725 177.584 0.235 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 W N 0.422 121.686 121.300 -0.059 0.000 3.146 2 W HA 0.651 5.311 4.660 -0.000 0.000 0.319 2 W C -2.168 174.341 176.519 -0.017 0.000 1.258 2 W CA -1.038 56.292 57.345 -0.023 0.000 1.189 2 W CB 0.677 30.121 29.460 -0.027 0.000 1.412 2 W HN 0.693 nan 8.180 nan 0.000 0.567 3 V N 2.518 122.448 119.914 0.028 0.000 2.394 3 V HA 0.135 4.255 4.120 -0.000 0.000 0.282 3 V C -0.589 175.408 176.094 -0.161 0.000 1.031 3 V CA 0.097 62.303 62.300 -0.156 0.000 0.881 3 V CB 1.208 33.014 31.823 -0.028 0.000 0.982 3 V HN 0.456 nan 8.190 nan 0.000 0.451 4 D N 4.493 124.623 120.400 -0.451 0.000 2.412 4 D HA 0.235 4.874 4.640 -0.000 0.000 0.224 4 D C -0.225 175.983 176.300 -0.152 0.000 1.093 4 D CA -0.124 53.697 54.000 -0.299 0.000 0.850 4 D CB 1.058 41.479 40.800 -0.631 0.000 1.046 4 D HN 0.617 nan 8.370 nan 0.000 0.507 5 Q N 2.850 122.632 119.800 -0.031 0.000 2.307 5 Q HA 0.543 4.883 4.340 -0.000 0.000 0.262 5 Q C -1.087 174.926 176.000 0.022 0.000 0.961 5 Q CA -0.605 55.178 55.803 -0.032 0.000 0.882 5 Q CB 1.016 29.752 28.738 -0.004 0.000 1.264 5 Q HN 0.527 nan 8.270 nan 0.000 0.446 6 T N 1.376 115.937 114.554 0.011 0.000 2.903 6 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 6 T C -2.810 171.906 174.700 0.027 0.000 1.093 6 T CA -1.936 60.180 62.100 0.026 0.000 1.002 6 T CB 1.738 70.615 68.868 0.015 0.000 1.127 6 T HN 0.410 nan 8.240 nan 0.000 0.488 7 P HA 0.380 nan 4.420 nan 0.000 0.277 7 P C 0.346 177.676 177.300 0.050 0.000 1.240 7 P CA -0.702 62.417 63.100 0.031 0.000 0.798 7 P CB 1.527 33.239 31.700 0.020 0.000 0.979 8 R N 0.874 121.404 120.500 0.051 0.000 2.115 8 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 8 R C 0.575 176.912 176.300 0.062 0.000 1.100 8 R CA 1.391 57.527 56.100 0.061 0.000 0.980 8 R CB -0.153 30.180 30.300 0.054 0.000 0.875 8 R HN 0.700 nan 8.270 nan 0.000 0.445 9 T N -2.730 111.854 114.554 0.049 0.000 2.903 9 T HA 0.799 5.149 4.350 -0.000 0.000 0.299 9 T C -1.055 173.667 174.700 0.036 0.000 1.093 9 T CA -0.661 61.468 62.100 0.048 0.000 1.002 9 T CB 2.201 71.094 68.868 0.040 0.000 1.127 9 T HN 0.118 nan 8.240 nan 0.000 0.488 10 A N 1.456 124.297 122.820 0.036 0.000 2.547 10 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 10 A C -0.494 177.101 177.584 0.020 0.000 1.056 10 A CA -0.889 51.159 52.037 0.018 0.000 0.688 10 A CB 1.765 20.765 19.000 0.001 0.000 1.282 10 A HN 0.905 nan 8.150 nan 0.000 0.400 11 T N 2.976 117.537 114.554 0.011 0.000 2.812 11 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 11 T C -0.706 173.994 174.700 -0.000 0.000 0.990 11 T CA -0.591 61.515 62.100 0.011 0.000 0.960 11 T CB 1.135 70.010 68.868 0.013 0.000 0.948 11 T HN 0.539 nan 8.240 nan 0.000 0.438 12 K N 2.259 122.657 120.400 -0.002 0.000 2.435 12 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 12 K C -0.416 176.180 176.600 -0.008 0.000 0.954 12 K CA -0.950 55.330 56.287 -0.012 0.000 0.820 12 K CB 2.173 34.658 32.500 -0.026 0.000 1.292 12 K HN 0.492 nan 8.250 nan 0.000 0.436 13 E N 1.183 121.376 120.200 -0.012 0.000 2.349 13 E HA 0.132 4.482 4.350 -0.000 0.000 0.265 13 E C -0.320 176.273 176.600 -0.013 0.000 1.064 13 E CA -0.171 56.224 56.400 -0.009 0.000 0.886 13 E CB 0.562 30.256 29.700 -0.010 0.000 1.036 13 E HN 0.341 nan 8.360 nan 0.000 0.413 14 T N 1.218 115.767 114.554 -0.009 0.000 2.905 14 T HA 0.222 4.571 4.350 -0.000 0.000 0.299 14 T C 1.183 175.872 174.700 -0.019 0.000 1.024 14 T CA 1.476 63.569 62.100 -0.011 0.000 1.151 14 T CB 0.117 68.981 68.868 -0.006 0.000 0.987 14 T HN 0.711 nan 8.240 nan 0.000 0.535 15 G N 3.037 111.820 108.800 -0.027 0.000 2.254 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.225 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.225 15 G C 0.175 175.050 174.900 -0.041 0.000 1.003 15 G CA 0.213 45.294 45.100 -0.032 0.000 0.622 15 G HN 0.661 nan 8.290 nan 0.000 0.507 16 E N 0.904 121.080 120.200 -0.040 0.000 2.622 16 E HA 0.710 5.060 4.350 -0.000 0.000 0.255 16 E C 0.830 177.391 176.600 -0.064 0.000 1.313 16 E CA 0.457 56.830 56.400 -0.046 0.000 1.011 16 E CB 0.866 30.543 29.700 -0.038 0.000 1.173 16 E HN 0.732 nan 8.360 nan 0.000 0.601 17 S N 0.034 115.692 115.700 -0.069 0.000 2.634 17 S HA 0.623 5.093 4.470 -0.000 0.000 0.296 17 S C -1.189 173.354 174.600 -0.095 0.000 1.104 17 S CA -0.998 57.147 58.200 -0.092 0.000 0.920 17 S CB 0.916 64.061 63.200 -0.092 0.000 1.111 17 S HN 0.431 nan 8.310 nan 0.000 0.493 18 L N 1.660 122.807 121.223 -0.126 0.000 2.410 18 L HA 0.588 4.928 4.340 -0.000 0.000 0.270 18 L C -1.268 175.516 176.870 -0.144 0.000 0.983 18 L CA -0.252 54.509 54.840 -0.132 0.000 0.822 18 L CB 2.107 44.062 42.059 -0.174 0.000 1.285 18 L HN 0.937 nan 8.230 nan 0.000 0.409 19 T N 5.833 120.321 114.554 -0.111 0.000 2.794 19 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 19 T C -0.123 174.524 174.700 -0.087 0.000 0.987 19 T CA -0.213 61.821 62.100 -0.110 0.000 0.993 19 T CB 1.363 70.184 68.868 -0.078 0.000 0.939 19 T HN 0.381 nan 8.240 nan 0.000 0.449 20 I N 3.802 124.316 120.570 -0.095 0.000 2.404 20 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 20 I C -0.044 176.108 176.117 0.057 0.000 0.992 20 I CA -0.890 60.414 61.300 0.007 0.000 1.149 20 I CB 1.335 39.400 38.000 0.108 0.000 1.315 20 I HN 0.445 nan 8.210 nan 0.000 0.446 21 N N 5.166 123.887 118.700 0.036 0.000 2.362 21 N HA 0.506 5.246 4.740 -0.000 0.000 0.298 21 N C -1.406 174.041 175.510 -0.104 0.000 1.048 21 N CA -0.356 52.686 53.050 -0.012 0.000 0.858 21 N CB 2.306 40.773 38.487 -0.034 0.000 1.218 21 N HN 0.473 nan 8.380 nan 0.000 0.488 22 c N 1.411 119.828 118.600 -0.305 0.000 2.482 22 c HA 0.580 5.150 4.570 -0.000 0.000 0.317 22 c C 0.030 173.822 174.090 -0.497 0.000 1.197 22 c CA -0.878 55.122 56.329 -0.548 0.000 1.432 22 c CB 1.241 43.084 42.510 -1.113 0.000 2.062 22 c HN 0.509 nan 8.230 nan 0.000 0.471 23 V N 5.275 124.992 119.914 -0.327 0.000 2.656 23 V HA 0.703 4.822 4.120 -0.000 0.000 0.307 23 V C -0.881 175.066 176.094 -0.245 0.000 1.051 23 V CA -0.592 61.581 62.300 -0.211 0.000 0.893 23 V CB 1.667 33.392 31.823 -0.163 0.000 0.999 23 V HN 0.774 nan 8.190 nan 0.000 0.426 24 L N 7.505 128.668 121.223 -0.099 0.000 2.342 24 L HA 0.533 4.873 4.340 -0.000 0.000 0.285 24 L C 0.355 177.045 176.870 -0.300 0.000 1.095 24 L CA 0.510 55.256 54.840 -0.156 0.000 0.843 24 L CB -0.075 41.980 42.059 -0.008 0.000 1.201 24 L HN 0.747 nan 8.230 nan 0.000 0.445 25 R N 3.853 124.036 120.500 -0.529 0.000 2.598 25 R HA 0.301 4.641 4.340 -0.000 0.000 0.279 25 R C -0.351 175.737 176.300 -0.353 0.000 0.984 25 R CA -0.738 55.040 56.100 -0.537 0.000 0.999 25 R CB 0.860 30.602 30.300 -0.929 0.000 1.114 25 R HN 0.653 nan 8.270 nan 0.000 0.493 26 D N -0.253 120.036 120.400 -0.185 0.000 2.708 26 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 26 D C -0.968 175.200 176.300 -0.220 0.000 1.146 26 D CA 1.324 55.269 54.000 -0.091 0.000 0.662 26 D CB -0.770 40.097 40.800 0.113 0.000 1.059 26 D HN 0.635 nan 8.370 nan 0.000 0.428 27 A N 0.068 122.660 122.820 -0.380 0.000 2.331 27 A HA 0.593 4.913 4.320 -0.000 0.000 0.320 27 A C 1.167 178.350 177.584 -0.668 0.000 1.138 27 A CA 0.103 51.678 52.037 -0.770 0.000 0.790 27 A CB 1.443 19.825 19.000 -1.030 0.000 1.206 27 A HN 0.108 nan 8.150 nan 0.000 0.470 28 S N 1.331 116.608 115.700 -0.705 0.000 2.470 28 S HA 0.151 4.621 4.470 -0.000 0.000 0.225 28 S C 0.413 174.876 174.600 -0.228 0.000 1.006 28 S CA 0.324 58.330 58.200 -0.324 0.000 0.934 28 S CB -0.660 62.458 63.200 -0.138 0.000 0.778 28 S HN 0.791 nan 8.310 nan 0.000 0.517 29 F N 1.356 121.257 119.950 -0.081 0.000 2.408 29 F HA 0.789 5.316 4.527 -0.000 0.000 0.325 29 F C 0.278 176.054 175.800 -0.041 0.000 1.082 29 F CA -1.666 56.309 58.000 -0.042 0.000 1.032 29 F CB 0.405 39.389 39.000 -0.026 0.000 1.259 29 F HN -0.208 nan 8.300 nan 0.000 0.503 30 E N 1.054 121.409 120.200 0.258 0.000 2.318 30 E HA 0.251 4.601 4.350 -0.000 0.000 0.265 30 E C -0.927 175.809 176.600 0.226 0.000 1.069 30 E CA -0.913 55.584 56.400 0.162 0.000 0.893 30 E CB 1.959 31.724 29.700 0.109 0.000 1.076 30 E HN 0.650 nan 8.360 nan 0.000 0.414 31 L N 3.030 124.337 121.223 0.139 0.000 2.342 31 L HA 0.059 4.399 4.340 -0.000 0.000 0.285 31 L C 0.875 177.801 176.870 0.093 0.000 1.095 31 L CA 0.292 55.205 54.840 0.122 0.000 0.843 31 L CB 0.180 42.268 42.059 0.050 0.000 1.201 31 L HN 0.251 nan 8.230 nan 0.000 0.445 32 K N 2.147 122.622 120.400 0.125 0.000 2.211 32 K HA 0.237 4.557 4.320 -0.000 0.000 0.201 32 K C 0.136 176.765 176.600 0.048 0.000 1.052 32 K CA 0.449 56.783 56.287 0.079 0.000 0.973 32 K CB 0.047 32.594 32.500 0.077 0.000 0.766 32 K HN 0.664 nan 8.250 nan 0.000 0.466 33 D N -1.008 119.438 120.400 0.077 0.000 2.692 33 D HA 0.168 4.807 4.640 -0.000 0.000 0.290 33 D C -1.276 175.071 176.300 0.079 0.000 1.281 33 D CA -0.122 53.920 54.000 0.070 0.000 0.804 33 D CB 1.830 42.660 40.800 0.049 0.000 1.331 33 D HN 0.081 nan 8.370 nan 0.000 0.432 34 T N -1.967 112.622 114.554 0.057 0.000 2.896 34 T HA 0.851 5.201 4.350 -0.000 0.000 0.297 34 T C -0.121 174.655 174.700 0.127 0.000 1.108 34 T CA -0.796 61.215 62.100 -0.150 0.000 1.004 34 T CB 1.947 70.538 68.868 -0.462 0.000 1.159 34 T HN 0.457 nan 8.240 nan 0.000 0.499 35 G N -0.241 108.533 108.800 -0.044 0.000 2.706 35 G HA2 0.608 4.568 3.960 -0.000 0.000 0.297 35 G HA3 0.608 4.568 3.960 -0.000 0.000 0.297 35 G C -2.282 172.315 174.900 -0.505 0.000 1.403 35 G CA -0.994 44.069 45.100 -0.061 0.000 0.954 35 G HN 0.680 nan 8.290 nan 0.000 0.500 36 W N -0.076 120.930 121.300 -0.490 0.000 2.844 36 W HA 0.752 5.412 4.660 0.000 0.000 0.340 36 W C -1.185 174.866 176.519 -0.780 0.000 1.093 36 W CA -0.654 56.464 57.345 -0.378 0.000 1.212 36 W CB 2.163 31.567 29.460 -0.093 0.000 1.422 36 W HN 0.504 nan 8.180 nan 0.000 0.515 37 Y N 0.777 121.245 120.300 0.280 0.000 2.588 37 Y HA 0.692 5.242 4.550 -0.000 0.000 0.343 37 Y C -0.127 175.805 175.900 0.053 0.000 1.065 37 Y CA -1.834 56.336 58.100 0.118 0.000 1.038 37 Y CB 2.239 40.733 38.460 0.057 0.000 1.297 37 Y HN 0.439 nan 8.280 nan 0.000 0.467 38 R N -0.989 119.553 120.500 0.069 0.000 2.739 38 R HA 0.898 5.238 4.340 -0.000 0.000 0.271 38 R C -1.889 174.331 176.300 -0.134 0.000 1.010 38 R CA -0.977 54.995 56.100 -0.214 0.000 0.897 38 R CB 1.983 31.905 30.300 -0.630 0.000 1.236 38 R HN 0.536 nan 8.270 nan 0.000 0.466 39 T N 1.795 116.242 114.554 -0.179 0.000 2.864 39 T HA 0.324 4.674 4.350 -0.000 0.000 0.299 39 T C -0.709 173.928 174.700 -0.104 0.000 1.011 39 T CA -0.924 61.121 62.100 -0.092 0.000 0.975 39 T CB 1.128 69.968 68.868 -0.047 0.000 0.962 39 T HN 0.387 nan 8.240 nan 0.000 0.448 40 K N 1.884 122.245 120.400 -0.067 0.000 2.469 40 K HA 0.150 4.470 4.320 -0.000 0.000 0.274 40 K C 0.276 176.870 176.600 -0.009 0.000 0.983 40 K CA -0.682 55.587 56.287 -0.032 0.000 0.974 40 K CB 0.588 33.085 32.500 -0.005 0.000 0.913 40 K HN 0.386 nan 8.250 nan 0.000 0.493 41 L N 1.795 123.025 121.223 0.012 0.000 2.540 41 L HA 0.017 4.357 4.340 -0.000 0.000 0.276 41 L C 1.114 177.993 176.870 0.016 0.000 1.212 41 L CA 1.802 56.654 54.840 0.021 0.000 0.893 41 L CB -0.017 42.063 42.059 0.036 0.000 1.138 41 L HN 0.950 nan 8.230 nan 0.000 0.491 42 G N 2.315 111.123 108.800 0.014 0.000 2.159 42 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 42 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 42 G C 0.298 175.202 174.900 0.008 0.000 0.977 42 G CA 0.327 45.434 45.100 0.011 0.000 0.652 42 G HN 0.977 nan 8.290 nan 0.000 0.531 43 S N -1.428 114.274 115.700 0.004 0.000 2.648 43 S HA 0.779 5.249 4.470 -0.000 0.000 0.305 43 S C 1.330 175.929 174.600 -0.001 0.000 1.094 43 S CA 0.975 59.176 58.200 0.002 0.000 0.983 43 S CB 1.764 64.964 63.200 -0.000 0.000 1.101 43 S HN 1.065 nan 8.310 nan 0.000 0.514 44 T N -0.674 113.879 114.554 -0.002 0.000 2.969 44 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 44 T C 0.315 175.012 174.700 -0.006 0.000 1.021 44 T CA -0.269 61.829 62.100 -0.003 0.000 1.003 44 T CB -0.726 68.141 68.868 -0.002 0.000 1.040 44 T HN 0.747 nan 8.240 nan 0.000 0.492 45 N N 1.494 120.192 118.700 -0.004 0.000 2.434 45 N HA 0.255 4.995 4.740 -0.000 0.000 0.272 45 N C -0.704 174.806 175.510 -0.000 0.000 1.040 45 N CA -0.667 52.382 53.050 -0.002 0.000 0.956 45 N CB 1.546 40.035 38.487 0.003 0.000 1.108 45 N HN 0.327 nan 8.380 nan 0.000 0.481 46 E N 1.993 122.194 120.200 0.001 0.000 2.259 46 E HA -0.004 4.346 4.350 -0.000 0.000 0.281 46 E C -0.615 176.020 176.600 0.058 0.000 1.037 46 E CA -0.519 55.892 56.400 0.018 0.000 0.854 46 E CB 0.723 30.419 29.700 -0.006 0.000 1.051 46 E HN 0.653 nan 8.360 nan 0.000 0.409 47 Q N 2.083 121.926 119.800 0.073 0.000 2.301 47 Q HA 0.515 4.855 4.340 -0.000 0.000 0.267 47 Q C -0.723 175.367 176.000 0.149 0.000 1.035 47 Q CA -1.051 54.806 55.803 0.090 0.000 0.856 47 Q CB 1.694 30.454 28.738 0.037 0.000 1.337 47 Q HN 0.269 nan 8.270 nan 0.000 0.450 48 S N 1.143 116.921 115.700 0.129 0.000 2.592 48 S HA 0.375 4.845 4.470 -0.000 0.000 0.271 48 S C -0.063 174.489 174.600 -0.081 0.000 1.326 48 S CA -0.570 57.646 58.200 0.026 0.000 1.024 48 S CB 0.273 63.483 63.200 0.017 0.000 0.921 48 S HN 0.467 nan 8.310 nan 0.000 0.527 49 I N 2.289 122.757 120.570 -0.171 0.000 2.312 49 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 49 I C -0.013 175.977 176.117 -0.212 0.000 1.008 49 I CA -0.268 60.874 61.300 -0.263 0.000 1.226 49 I CB 1.288 39.077 38.000 -0.351 0.000 1.371 49 I HN 0.473 nan 8.210 nan 0.000 0.468 50 S N 7.015 122.601 115.700 -0.191 0.000 2.488 50 S HA 0.330 4.800 4.470 -0.000 0.000 0.278 50 S C 0.197 174.749 174.600 -0.080 0.000 1.259 50 S CA -0.641 57.503 58.200 -0.093 0.000 1.061 50 S CB 0.298 63.475 63.200 -0.039 0.000 0.910 50 S HN 0.267 nan 8.310 nan 0.000 0.491 51 I N 3.101 123.658 120.570 -0.021 0.000 2.648 51 I HA 0.475 4.645 4.170 -0.000 0.000 0.284 51 I C 1.133 177.286 176.117 0.060 0.000 1.153 51 I CA 0.993 62.309 61.300 0.026 0.000 1.426 51 I CB -0.589 37.432 38.000 0.034 0.000 1.381 51 I HN 0.954 nan 8.210 nan 0.000 0.571 52 G N 3.048 111.909 108.800 0.101 0.000 2.335 52 G HA2 0.493 4.453 3.960 -0.000 0.000 0.592 52 G HA3 0.493 4.453 3.960 -0.000 0.000 0.592 52 G C -0.044 174.922 174.900 0.109 0.000 1.442 52 G CA -0.018 45.131 45.100 0.082 0.000 0.976 52 G HN 1.260 nan 8.290 nan 0.000 0.652 53 G N 0.657 109.487 108.800 0.049 0.000 2.574 53 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.301 53 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.301 53 G C 1.350 176.224 174.900 -0.044 0.000 1.166 53 G CA 1.348 46.457 45.100 0.014 0.000 0.971 53 G HN 1.380 nan 8.290 nan 0.000 0.542 54 R N -0.133 120.287 120.500 -0.132 0.000 2.237 54 R HA 0.066 4.406 4.340 -0.000 0.000 0.219 54 R C 0.217 176.276 176.300 -0.402 0.000 1.080 54 R CA 1.004 56.913 56.100 -0.318 0.000 0.995 54 R CB -0.077 29.932 30.300 -0.486 0.000 0.875 54 R HN 0.482 nan 8.270 nan 0.000 0.462 55 Y N 0.557 120.818 120.300 -0.064 0.000 2.369 55 Y HA 0.276 4.826 4.550 0.000 0.000 0.337 55 Y C 0.072 175.903 175.900 -0.115 0.000 0.961 55 Y CA -1.200 56.834 58.100 -0.109 0.000 1.186 55 Y CB 1.449 39.850 38.460 -0.097 0.000 1.139 55 Y HN -0.249 nan 8.280 nan 0.000 0.494 56 V N 0.707 120.605 119.914 -0.026 0.000 2.495 56 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 56 V C -0.595 175.444 176.094 -0.091 0.000 1.031 56 V CA -0.865 61.410 62.300 -0.042 0.000 0.871 56 V CB 1.839 33.636 31.823 -0.042 0.000 0.988 56 V HN 0.806 nan 8.190 nan 0.000 0.432 57 E N 2.917 123.086 120.200 -0.052 0.000 2.202 57 E HA 0.665 5.015 4.350 -0.000 0.000 0.272 57 E C -0.897 175.729 176.600 0.044 0.000 0.951 57 E CA -0.618 55.766 56.400 -0.028 0.000 0.813 57 E CB 1.975 31.707 29.700 0.053 0.000 1.151 57 E HN 0.879 nan 8.360 nan 0.000 0.398 58 T N 2.750 117.357 114.554 0.089 0.000 2.809 58 T HA 0.397 4.747 4.350 -0.000 0.000 0.284 58 T C -1.111 173.702 174.700 0.188 0.000 0.992 58 T CA -0.558 61.605 62.100 0.104 0.000 0.957 58 T CB 1.209 70.117 68.868 0.066 0.000 0.942 58 T HN 0.222 nan 8.240 nan 0.000 0.439 59 V N 4.155 124.165 119.914 0.160 0.000 2.487 59 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 59 V C -0.280 175.889 176.094 0.125 0.000 1.028 59 V CA -0.972 61.437 62.300 0.183 0.000 0.860 59 V CB 1.786 33.691 31.823 0.136 0.000 0.991 59 V HN 0.780 nan 8.190 nan 0.000 0.427 60 N N 3.724 122.505 118.700 0.136 0.000 2.626 60 N HA 0.333 5.073 4.740 -0.000 0.000 0.249 60 N C 0.618 176.179 175.510 0.085 0.000 1.021 60 N CA -0.421 52.683 53.050 0.091 0.000 0.886 60 N CB 1.523 40.055 38.487 0.076 0.000 1.149 60 N HN 0.575 nan 8.380 nan 0.000 0.517 61 K N 1.256 121.694 120.400 0.063 0.000 2.211 61 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 61 K C 1.700 178.324 176.600 0.041 0.000 1.050 61 K CA 1.080 57.398 56.287 0.051 0.000 0.945 61 K CB 0.134 32.658 32.500 0.039 0.000 0.732 61 K HN 0.569 nan 8.250 nan 0.000 0.451 62 G N 1.014 109.835 108.800 0.035 0.000 2.440 62 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 62 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 62 G C 1.389 176.299 174.900 0.017 0.000 1.154 62 G CA 1.306 46.420 45.100 0.023 0.000 0.767 62 G HN 0.422 nan 8.290 nan 0.000 0.552 63 S N -0.841 114.874 115.700 0.024 0.000 2.568 63 S HA 0.267 4.737 4.470 -0.000 0.000 0.232 63 S C 0.768 175.380 174.600 0.020 0.000 0.975 63 S CA 0.297 58.504 58.200 0.013 0.000 0.949 63 S CB 0.023 63.230 63.200 0.012 0.000 0.829 63 S HN 0.427 nan 8.310 nan 0.000 0.479 64 K N 1.418 121.845 120.400 0.045 0.000 3.077 64 K HA -0.156 4.164 4.320 -0.000 0.000 0.264 64 K C -0.357 176.339 176.600 0.160 0.000 1.008 64 K CA 0.824 57.157 56.287 0.077 0.000 0.740 64 K CB -2.521 29.989 32.500 0.016 0.000 1.273 64 K HN 0.766 nan 8.250 nan 0.000 0.477 65 S N 0.209 116.025 115.700 0.193 0.000 2.566 65 S HA 0.873 5.343 4.470 -0.000 0.000 0.298 65 S C -0.452 174.391 174.600 0.405 0.000 1.083 65 S CA -1.052 57.280 58.200 0.220 0.000 0.978 65 S CB 1.690 64.931 63.200 0.069 0.000 1.073 65 S HN 0.409 nan 8.310 nan 0.000 0.491 66 F N -1.383 118.625 119.950 0.097 0.000 2.641 66 F HA 0.866 5.393 4.527 -0.000 0.000 0.308 66 F C -0.770 175.215 175.800 0.309 0.000 1.105 66 F CA -0.937 57.178 58.000 0.193 0.000 0.964 66 F CB 1.136 40.274 39.000 0.229 0.000 1.294 66 F HN 0.861 nan 8.300 nan 0.000 0.442 67 S N 3.180 119.102 115.700 0.369 0.000 2.564 67 S HA 0.826 5.296 4.470 -0.000 0.000 0.274 67 S C -2.076 172.476 174.600 -0.080 0.000 1.124 67 S CA -0.799 57.504 58.200 0.172 0.000 0.869 67 S CB 2.160 65.386 63.200 0.043 0.000 1.105 67 S HN 1.135 nan 8.310 nan 0.000 0.472 68 L N 1.900 122.831 121.223 -0.487 0.000 2.362 68 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 68 L C -0.674 175.958 176.870 -0.397 0.000 0.998 68 L CA -0.563 53.828 54.840 -0.749 0.000 0.820 68 L CB 1.885 42.951 42.059 -1.654 0.000 1.270 68 L HN 1.010 nan 8.230 nan 0.000 0.415 69 R N 5.570 125.911 120.500 -0.265 0.000 2.393 69 R HA 0.580 4.920 4.340 -0.000 0.000 0.315 69 R C -1.382 174.806 176.300 -0.188 0.000 0.952 69 R CA -0.556 55.430 56.100 -0.191 0.000 0.842 69 R CB 1.229 31.450 30.300 -0.132 0.000 1.163 69 R HN 0.613 nan 8.270 nan 0.000 0.450 70 I N 4.171 124.617 120.570 -0.207 0.000 2.330 70 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 70 I C 0.322 176.304 176.117 -0.225 0.000 1.001 70 I CA -0.464 60.683 61.300 -0.255 0.000 1.193 70 I CB 1.788 39.636 38.000 -0.255 0.000 1.345 70 I HN 0.652 nan 8.210 nan 0.000 0.461 71 S N 2.898 118.457 115.700 -0.235 0.000 2.713 71 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 71 S C 0.144 174.647 174.600 -0.162 0.000 1.161 71 S CA -0.579 57.520 58.200 -0.168 0.000 0.999 71 S CB 1.450 64.569 63.200 -0.136 0.000 1.039 71 S HN 0.779 nan 8.310 nan 0.000 0.548 72 D N -0.424 119.909 120.400 -0.112 0.000 2.697 72 D HA -0.131 4.509 4.640 -0.000 0.000 0.235 72 D C -0.680 175.569 176.300 -0.085 0.000 1.167 72 D CA 0.195 54.142 54.000 -0.088 0.000 0.656 72 D CB -1.297 39.453 40.800 -0.085 0.000 1.025 72 D HN 0.430 nan 8.370 nan 0.000 0.419 73 L N 0.652 121.828 121.223 -0.079 0.000 2.514 73 L HA 0.208 4.548 4.340 -0.000 0.000 0.280 73 L C 1.439 178.292 176.870 -0.028 0.000 1.223 73 L CA 0.931 55.737 54.840 -0.057 0.000 0.864 73 L CB 0.386 42.413 42.059 -0.052 0.000 1.118 73 L HN 0.356 nan 8.230 nan 0.000 0.494 74 R N 1.950 122.447 120.500 -0.006 0.000 2.888 74 R HA 0.523 4.863 4.340 -0.000 0.000 0.264 74 R C 0.435 176.751 176.300 0.028 0.000 1.045 74 R CA -0.883 55.221 56.100 0.008 0.000 0.962 74 R CB 0.561 30.866 30.300 0.008 0.000 1.210 74 R HN 0.168 nan 8.270 nan 0.000 0.479 75 V N 1.096 121.026 119.914 0.027 0.000 2.324 75 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 75 V C 1.616 177.740 176.094 0.050 0.000 1.060 75 V CA 2.261 64.582 62.300 0.035 0.000 1.042 75 V CB -0.731 31.108 31.823 0.027 0.000 0.650 75 V HN 0.745 nan 8.190 nan 0.000 0.450 76 E N -0.067 120.163 120.200 0.049 0.000 2.409 76 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 76 E C 1.687 178.342 176.600 0.092 0.000 1.024 76 E CA 0.750 57.185 56.400 0.060 0.000 0.861 76 E CB -0.323 29.407 29.700 0.050 0.000 0.788 76 E HN 0.589 nan 8.360 nan 0.000 0.521 77 D N 0.199 120.666 120.400 0.112 0.000 2.312 77 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 77 D C 0.055 176.506 176.300 0.251 0.000 0.964 77 D CA 0.364 54.482 54.000 0.198 0.000 0.877 77 D CB -0.025 40.874 40.800 0.164 0.000 0.924 77 D HN -0.006 nan 8.370 nan 0.000 0.515 78 S N 0.096 115.892 115.700 0.160 0.000 2.552 78 S HA 0.415 4.885 4.470 -0.000 0.000 0.289 78 S C 0.828 175.517 174.600 0.149 0.000 1.304 78 S CA 0.359 58.654 58.200 0.157 0.000 1.063 78 S CB 1.263 64.519 63.200 0.093 0.000 0.848 78 S HN 0.458 nan 8.310 nan 0.000 0.499 79 G N 1.731 110.636 108.800 0.175 0.000 2.350 79 G HA2 0.312 4.272 3.960 -0.000 0.000 0.276 79 G HA3 0.312 4.272 3.960 -0.000 0.000 0.276 79 G C -1.304 173.664 174.900 0.114 0.000 1.313 79 G CA -0.858 44.284 45.100 0.070 0.000 0.903 79 G HN 0.638 nan 8.290 nan 0.000 0.490 80 T N 0.703 115.251 114.554 -0.011 0.000 2.794 80 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 80 T C -1.358 173.313 174.700 -0.048 0.000 0.987 80 T CA 0.074 62.216 62.100 0.069 0.000 0.993 80 T CB 0.984 69.884 68.868 0.053 0.000 0.939 80 T HN 0.384 nan 8.240 nan 0.000 0.449 81 Y N 1.658 122.043 120.300 0.141 0.000 2.429 81 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 81 Y C 0.512 176.542 175.900 0.217 0.000 1.004 81 Y CA -0.964 57.259 58.100 0.206 0.000 1.075 81 Y CB 1.694 40.292 38.460 0.231 0.000 1.214 81 Y HN 0.351 nan 8.280 nan 0.000 0.455 82 K N 2.218 122.850 120.400 0.387 0.000 2.464 82 K HA 0.671 4.991 4.320 -0.000 0.000 0.253 82 K C -1.275 175.451 176.600 0.211 0.000 0.933 82 K CA -0.798 55.642 56.287 0.255 0.000 0.801 82 K CB 2.032 34.623 32.500 0.153 0.000 1.271 82 K HN 0.840 nan 8.250 nan 0.000 0.430 83 c N 0.066 118.591 118.600 -0.126 0.000 2.399 83 c HA 0.676 5.246 4.570 -0.000 0.000 0.348 83 c C -0.469 173.509 174.090 -0.185 0.000 1.183 83 c CA -0.676 55.289 56.329 -0.606 0.000 2.023 83 c CB 0.975 42.775 42.510 -1.184 0.000 2.361 83 c HN 0.908 nan 8.230 nan 0.000 0.521 84 Q N 0.968 120.670 119.800 -0.164 0.000 2.305 84 Q HA 0.625 4.965 4.340 -0.000 0.000 0.271 84 Q C -0.974 174.793 176.000 -0.388 0.000 1.046 84 Q CA -0.336 55.336 55.803 -0.220 0.000 0.798 84 Q CB 2.013 30.567 28.738 -0.306 0.000 1.286 84 Q HN 1.158 nan 8.270 nan 0.000 0.435 85 A N 3.743 126.411 122.820 -0.254 0.000 2.274 85 A HA 0.663 4.983 4.320 -0.000 0.000 0.309 85 A C -1.301 176.132 177.584 -0.253 0.000 1.226 85 A CA -0.288 51.601 52.037 -0.247 0.000 0.853 85 A CB 0.162 19.206 19.000 0.073 0.000 1.146 85 A HN 0.615 nan 8.150 nan 0.000 0.518 86 F N 1.833 121.790 119.950 0.011 0.000 2.425 86 F HA 0.669 5.196 4.527 -0.000 0.000 0.331 86 F C 0.214 176.063 175.800 0.082 0.000 1.085 86 F CA 0.056 58.036 58.000 -0.033 0.000 1.028 86 F CB 1.379 40.316 39.000 -0.106 0.000 1.177 86 F HN 0.682 nan 8.300 nan 0.000 0.487 87 Y N -0.557 119.804 120.300 0.101 0.000 2.764 87 Y HA 0.758 5.308 4.550 -0.000 0.000 0.331 87 Y C -1.593 174.274 175.900 -0.056 0.000 1.280 87 Y CA -2.132 55.955 58.100 -0.022 0.000 1.065 87 Y CB 0.620 38.970 38.460 -0.184 0.000 1.319 87 Y HN 0.461 nan 8.280 nan 0.000 0.453 88 V N -0.040 119.928 119.914 0.091 0.000 2.914 88 V HA 0.952 5.072 4.120 -0.000 0.000 0.314 88 V C -1.146 175.015 176.094 0.113 0.000 1.084 88 V CA -1.158 61.120 62.300 -0.036 0.000 0.963 88 V CB 1.656 33.396 31.823 -0.138 0.000 1.025 88 V HN 1.312 nan 8.190 nan 0.000 0.432 89 F N 0.228 120.073 119.950 -0.176 0.000 2.693 89 F HA 0.850 5.377 4.527 -0.000 0.000 0.309 89 F C -1.446 174.264 175.800 -0.149 0.000 1.129 89 F CA -1.591 56.322 58.000 -0.144 0.000 0.948 89 F CB 0.927 39.928 39.000 0.002 0.000 1.315 89 F HN 0.475 nan 8.300 nan 0.000 0.447 90 F N 1.652 121.684 119.950 0.137 0.000 2.410 90 F HA 0.554 5.080 4.527 -0.000 0.000 0.334 90 F C 1.619 177.453 175.800 0.057 0.000 1.134 90 F CA 0.214 58.231 58.000 0.028 0.000 1.227 90 F CB 1.144 40.191 39.000 0.078 0.000 1.194 90 F HN 0.851 nan 8.300 nan 0.000 0.571 91 A N 1.656 124.600 122.820 0.206 0.000 1.986 91 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 91 A C 1.691 179.395 177.584 0.200 0.000 1.171 91 A CA 1.806 53.911 52.037 0.114 0.000 0.640 91 A CB -0.620 18.415 19.000 0.059 0.000 0.811 91 A HN 0.852 nan 8.150 nan 0.000 0.451 92 E N -0.660 119.660 120.200 0.200 0.000 2.474 92 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 92 E C -0.426 176.290 176.600 0.194 0.000 1.039 92 E CA -0.070 56.425 56.400 0.159 0.000 0.881 92 E CB 0.125 29.877 29.700 0.087 0.000 0.970 92 E HN 0.483 nan 8.360 nan 0.000 0.486 93 D N 1.435 122.015 120.400 0.300 0.000 2.508 93 D HA -0.034 4.606 4.640 -0.000 0.000 0.224 93 D C 1.335 177.756 176.300 0.202 0.000 1.171 93 D CA -0.165 54.001 54.000 0.277 0.000 1.006 93 D CB 0.773 41.804 40.800 0.386 0.000 1.073 93 D HN -0.034 nan 8.370 nan 0.000 0.513 94 V N 2.051 122.042 119.914 0.129 0.000 2.626 94 V HA 0.007 4.127 4.120 -0.000 0.000 0.252 94 V C 2.158 178.265 176.094 0.022 0.000 1.067 94 V CA 1.552 63.898 62.300 0.075 0.000 1.081 94 V CB -0.971 30.891 31.823 0.065 0.000 0.686 94 V HN 0.426 nan 8.190 nan 0.000 0.468 95 G N 0.176 108.999 108.800 0.038 0.000 2.462 95 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 95 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 95 G C 1.521 176.422 174.900 0.002 0.000 1.121 95 G CA 1.132 46.247 45.100 0.025 0.000 0.758 95 G HN 0.612 nan 8.290 nan 0.000 0.559 96 S N 0.640 116.299 115.700 -0.068 0.000 2.540 96 S HA 0.016 4.486 4.470 -0.000 0.000 0.218 96 S C 1.603 175.747 174.600 -0.760 0.000 0.977 96 S CA 0.172 58.242 58.200 -0.216 0.000 0.918 96 S CB 0.136 63.238 63.200 -0.164 0.000 0.806 96 S HN 0.675 nan 8.310 nan 0.000 0.496 97 N N 1.072 119.440 118.700 -0.554 0.000 2.322 97 N HA 0.048 4.788 4.740 -0.000 0.000 0.194 97 N C 0.918 176.337 175.510 -0.152 0.000 1.126 97 N CA 0.041 52.780 53.050 -0.519 0.000 0.845 97 N CB -0.056 38.377 38.487 -0.091 0.000 0.976 97 N HN -0.000 nan 8.380 nan 0.000 0.475 98 K N 0.056 120.403 120.400 -0.088 0.000 2.432 98 K HA 0.140 4.460 4.320 -0.000 0.000 0.196 98 K C 1.096 177.722 176.600 0.044 0.000 1.038 98 K CA 0.307 56.595 56.287 0.002 0.000 0.986 98 K CB -0.384 32.127 32.500 0.019 0.000 0.782 98 K HN 0.327 nan 8.250 nan 0.000 0.485 99 G N 0.936 109.783 108.800 0.079 0.000 2.621 99 G HA2 0.400 4.360 3.960 -0.000 0.000 0.271 99 G HA3 0.400 4.360 3.960 -0.000 0.000 0.271 99 G C -0.448 174.498 174.900 0.076 0.000 1.236 99 G CA -0.197 44.977 45.100 0.124 0.000 0.958 99 G HN 0.236 nan 8.290 nan 0.000 0.512 100 A N -0.577 122.270 122.820 0.045 0.000 2.425 100 A HA 0.456 4.776 4.320 -0.000 0.000 0.242 100 A C 0.444 178.051 177.584 0.039 0.000 1.077 100 A CA -0.210 51.844 52.037 0.029 0.000 0.781 100 A CB 0.104 19.105 19.000 0.001 0.000 1.020 100 A HN 0.490 nan 8.150 nan 0.000 0.494 101 I N 3.150 123.747 120.570 0.044 0.000 2.371 101 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 101 I C 0.381 176.499 176.117 0.001 0.000 1.028 101 I CA -0.085 61.233 61.300 0.030 0.000 1.345 101 I CB 0.892 38.909 38.000 0.028 0.000 1.407 101 I HN 0.519 nan 8.210 nan 0.000 0.501 102 I N 4.013 124.570 120.570 -0.022 0.000 3.339 102 I HA 0.290 4.459 4.170 -0.000 0.000 0.285 102 I C 1.079 177.157 176.117 -0.064 0.000 1.201 102 I CA 0.452 61.741 61.300 -0.018 0.000 1.434 102 I CB -0.169 37.840 38.000 0.017 0.000 1.152 102 I HN 0.669 nan 8.210 nan 0.000 0.443 103 G N 0.884 109.627 108.800 -0.095 0.000 2.506 103 G HA2 0.515 4.474 3.960 -0.000 0.000 0.292 103 G HA3 0.515 4.474 3.960 -0.000 0.000 0.292 103 G C -2.277 172.545 174.900 -0.130 0.000 1.425 103 G CA -0.408 44.631 45.100 -0.102 0.000 0.788 103 G HN -0.081 nan 8.290 nan 0.000 0.490 104 L N 0.554 121.709 121.223 -0.113 0.000 2.406 104 L HA 0.807 5.147 4.340 -0.000 0.000 0.272 104 L C -0.603 176.207 176.870 -0.100 0.000 0.980 104 L CA -0.766 54.001 54.840 -0.121 0.000 0.831 104 L CB 1.786 43.789 42.059 -0.093 0.000 1.253 104 L HN 0.482 nan 8.230 nan 0.000 0.406 105 M N 5.267 124.801 119.600 -0.110 0.000 2.318 105 M HA 0.402 4.882 4.480 -0.000 0.000 0.347 105 M C -0.035 176.232 176.300 -0.056 0.000 1.175 105 M CA -0.756 54.494 55.300 -0.083 0.000 1.075 105 M CB 1.527 34.071 32.600 -0.093 0.000 1.614 105 M HN 0.482 nan 8.290 nan 0.000 0.456 106 V N 1.045 120.936 119.914 -0.038 0.000 2.673 106 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 106 V C 0.869 176.961 176.094 -0.003 0.000 1.046 106 V CA 0.802 63.090 62.300 -0.020 0.000 1.126 106 V CB 0.323 32.136 31.823 -0.017 0.000 0.934 106 V HN 1.175 nan 8.190 nan 0.000 0.487 107 G N 2.305 111.113 108.800 0.014 0.000 2.168 107 G HA2 0.199 4.159 3.960 -0.000 0.000 0.197 107 G HA3 0.199 4.159 3.960 -0.000 0.000 0.197 107 G C 1.331 176.286 174.900 0.093 0.000 0.997 107 G CA 0.235 45.363 45.100 0.048 0.000 0.658 107 G HN 2.719 nan 8.290 nan 0.000 0.513 108 G N -1.798 107.035 108.800 0.055 0.000 2.176 108 G HA2 0.040 4.000 3.960 -0.000 0.000 0.252 108 G HA3 0.040 4.000 3.960 -0.000 0.000 0.252 108 G C 0.235 175.191 174.900 0.093 0.000 1.024 108 G CA 0.587 45.734 45.100 0.078 0.000 0.755 108 G HN 1.612 nan 8.290 nan 0.000 0.507 109 V N 0.524 120.424 119.914 -0.023 0.000 2.370 109 V HA 0.633 4.753 4.120 -0.000 0.000 0.283 109 V C 0.633 176.551 176.094 -0.293 0.000 1.023 109 V CA -0.354 61.839 62.300 -0.177 0.000 0.857 109 V CB 1.666 33.375 31.823 -0.189 0.000 0.985 109 V HN 0.723 nan 8.190 nan 0.000 0.443 110 V N 7.262 126.855 119.914 -0.535 0.000 2.539 110 V HA 0.584 4.704 4.120 -0.000 0.000 0.292 110 V C -0.139 175.595 176.094 -0.600 0.000 1.045 110 V CA -0.362 61.554 62.300 -0.640 0.000 0.945 110 V CB 1.544 32.889 31.823 -0.797 0.000 0.993 110 V HN 0.727 nan 8.190 nan 0.000 0.464 111 I N 6.861 127.211 120.570 -0.365 0.000 2.325 111 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 111 I C 0.886 176.852 176.117 -0.251 0.000 1.019 111 I CA 0.176 61.308 61.300 -0.281 0.000 1.302 111 I CB 1.075 38.952 38.000 -0.206 0.000 1.401 111 I HN 0.797 nan 8.210 nan 0.000 0.485 112 G N 3.621 112.160 108.800 -0.436 0.000 2.454 112 G HA2 0.756 4.716 3.960 -0.000 0.000 0.329 112 G HA3 0.756 4.716 3.960 -0.000 0.000 0.329 112 G C -0.760 173.643 174.900 -0.828 0.000 1.177 112 G CA -0.809 43.923 45.100 -0.613 0.000 0.951 112 G HN 0.754 nan 8.290 nan 0.000 0.485 113 G N -0.020 108.550 108.800 -0.383 0.000 2.719 113 G HA2 0.574 4.533 3.960 -0.000 0.000 0.298 113 G HA3 0.574 4.533 3.960 -0.000 0.000 0.298 113 G C -1.182 173.728 174.900 0.016 0.000 1.433 113 G CA -0.431 44.533 45.100 -0.227 0.000 1.034 113 G HN 0.352 nan 8.290 nan 0.000 0.517 114 E N 1.415 121.683 120.200 0.114 0.000 2.165 114 E HA 0.287 4.637 4.350 -0.000 0.000 0.266 114 E C -0.491 176.108 176.600 -0.002 0.000 0.889 114 E CA -0.504 55.962 56.400 0.110 0.000 0.756 114 E CB 2.693 32.512 29.700 0.198 0.000 1.131 114 E HN 0.394 nan 8.360 nan 0.000 0.411 115 K N 0.657 121.045 120.400 -0.020 0.000 2.130 115 K HA 0.436 4.756 4.320 -0.000 0.000 0.268 115 K C 0.525 177.130 176.600 0.008 0.000 0.983 115 K CA -0.485 55.778 56.287 -0.040 0.000 0.893 115 K CB 1.406 33.860 32.500 -0.076 0.000 1.066 115 K HN 0.543 nan 8.250 nan 0.000 0.450 116 G N 0.438 109.231 108.800 -0.011 0.000 2.636 116 G HA2 0.193 4.153 3.960 -0.000 0.000 0.246 116 G HA3 0.193 4.153 3.960 -0.000 0.000 0.246 116 G C 0.730 175.658 174.900 0.045 0.000 1.216 116 G CA -0.107 45.002 45.100 0.014 0.000 0.854 116 G HN 0.706 nan 8.290 nan 0.000 0.572 117 A N -0.359 122.505 122.820 0.074 0.000 2.168 117 A HA 0.513 4.833 4.320 -0.000 0.000 0.215 117 A C 1.486 179.111 177.584 0.068 0.000 1.152 117 A CA 1.528 53.607 52.037 0.070 0.000 0.716 117 A CB -0.793 18.256 19.000 0.082 0.000 0.794 117 A HN 2.560 nan 8.150 nan 0.000 0.465 118 G N -2.839 106.011 108.800 0.083 0.000 2.617 118 G HA2 0.199 4.159 3.960 -0.000 0.000 0.686 118 G HA3 0.199 4.159 3.960 -0.000 0.000 0.686 118 G C -0.595 174.382 174.900 0.129 0.000 1.214 118 G CA -0.383 44.785 45.100 0.112 0.000 0.796 118 G HN 0.570 nan 8.290 nan 0.000 0.654 119 T N 1.043 115.706 114.554 0.181 0.000 2.847 119 T HA 0.705 5.055 4.350 -0.000 0.000 0.291 119 T C 0.453 175.274 174.700 0.203 0.000 0.998 119 T CA 0.507 62.709 62.100 0.171 0.000 0.967 119 T CB 1.500 70.475 68.868 0.179 0.000 0.954 119 T HN 1.806 nan 8.240 nan 0.000 0.441 120 A N 3.885 126.790 122.820 0.142 0.000 2.343 120 A HA 0.606 4.925 4.320 -0.000 0.000 0.305 120 A C -0.147 177.517 177.584 0.135 0.000 1.308 120 A CA -0.473 51.648 52.037 0.139 0.000 0.949 120 A CB -0.239 18.815 19.000 0.090 0.000 1.148 120 A HN 0.714 nan 8.150 nan 0.000 0.545 121 L N 3.292 124.630 121.223 0.192 0.000 2.275 121 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 121 L C -0.084 176.857 176.870 0.118 0.000 1.046 121 L CA 0.566 55.490 54.840 0.141 0.000 0.805 121 L CB 1.560 43.707 42.059 0.147 0.000 1.193 121 L HN 0.505 nan 8.230 nan 0.000 0.426 122 T N 5.279 119.876 114.554 0.072 0.000 2.791 122 T HA 0.456 4.805 4.350 -0.000 0.000 0.288 122 T C -0.788 173.937 174.700 0.041 0.000 0.999 122 T CA -0.343 61.792 62.100 0.057 0.000 0.952 122 T CB 1.234 70.127 68.868 0.043 0.000 0.938 122 T HN 0.553 nan 8.240 nan 0.000 0.444 123 V N 4.148 124.089 119.914 0.044 0.000 2.398 123 V HA 0.598 4.718 4.120 -0.000 0.000 0.286 123 V C -0.310 175.798 176.094 0.023 0.000 1.026 123 V CA -0.779 61.538 62.300 0.027 0.000 0.868 123 V CB 0.898 32.734 31.823 0.023 0.000 0.982 123 V HN 0.738 nan 8.190 nan 0.000 0.443 124 K N 5.026 125.435 120.400 0.014 0.000 2.126 124 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 124 K C 0.475 177.081 176.600 0.010 0.000 1.007 124 K CA 0.129 56.423 56.287 0.012 0.000 0.928 124 K CB 1.203 33.708 32.500 0.008 0.000 1.013 124 K HN 1.016 nan 8.250 nan 0.000 0.473 125 A N 1.455 124.281 122.820 0.010 0.000 2.466 125 A HA 0.363 4.683 4.320 -0.000 0.000 0.238 125 A C 0.340 177.926 177.584 0.004 0.000 1.074 125 A CA 0.119 52.161 52.037 0.008 0.000 0.774 125 A CB -0.010 18.995 19.000 0.008 0.000 1.015 125 A HN 0.802 nan 8.150 nan 0.000 0.498 126 A N 0.000 122.821 122.820 0.002 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 126 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486