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 2nwq_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSTLFITGAT SGFGEACARR FAEAGWSLVL TGRREERLQA LAGELSAKTR DATA SEQUENCE VLPLTLDVRD RAAXSAAVDN LPEEFATLRG LINNAGLALG TDPAQSCDLD DATA SEQUENCE DWDTXVDTNI KGLLYSTRLL LPRLIAHGAG ASIVNLGSVA GKWPYPGSHV DATA SEQUENCE YGGTKAFVEQ FSLNLRCDLQ GTGVRVTNLE PGLCESXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGAHPI QPEDIAETIF WIXNQPAHLN INSLEIXPVS QSWAGFAIH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.252 63.200 0.086 0.000 0.593 3 S N 2.754 118.338 115.700 -0.192 0.000 2.359 3 S HA 0.468 4.938 4.470 -0.000 0.000 0.148 3 S C -0.204 174.214 174.600 -0.303 0.000 1.610 3 S CA -0.295 57.598 58.200 -0.512 0.000 1.274 3 S CB -0.009 62.803 63.200 -0.647 0.000 1.380 3 S HN 0.724 nan 8.310 nan 0.000 0.380 4 T N 0.882 115.392 114.554 -0.073 0.000 2.885 4 T HA 0.814 5.164 4.350 -0.000 0.000 0.285 4 T C -0.852 174.102 174.700 0.423 0.000 1.019 4 T CA -0.865 61.389 62.100 0.257 0.000 1.010 4 T CB 1.833 70.888 68.868 0.312 0.000 1.022 4 T HN 0.292 nan 8.240 nan 0.000 0.466 5 L N 2.039 123.537 121.223 0.458 0.000 2.436 5 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 5 L C -1.847 175.136 176.870 0.188 0.000 0.974 5 L CA -1.126 53.893 54.840 0.298 0.000 0.826 5 L CB 1.855 43.985 42.059 0.118 0.000 1.291 5 L HN 0.839 nan 8.230 nan 0.000 0.406 6 F N 5.903 125.849 119.950 -0.006 0.000 2.411 6 F HA 0.712 5.239 4.527 -0.000 0.000 0.352 6 F C -0.649 175.111 175.800 -0.067 0.000 1.123 6 F CA -0.435 57.532 58.000 -0.056 0.000 1.044 6 F CB 0.954 39.922 39.000 -0.053 0.000 1.135 6 F HN 0.343 nan 8.300 nan 0.000 0.461 7 I N 5.215 125.676 120.570 -0.183 0.000 2.418 7 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 7 I C -0.287 175.755 176.117 -0.124 0.000 1.008 7 I CA -0.749 60.499 61.300 -0.086 0.000 1.104 7 I CB 2.138 40.074 38.000 -0.107 0.000 1.264 7 I HN 0.560 nan 8.210 nan 0.000 0.438 8 T N 1.323 115.898 114.554 0.036 0.000 2.909 8 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 8 T C 0.822 175.530 174.700 0.013 0.000 1.002 8 T CA -0.077 62.048 62.100 0.041 0.000 1.074 8 T CB 1.542 70.490 68.868 0.133 0.000 0.984 8 T HN 1.112 nan 8.240 nan 0.000 0.495 9 G N 1.044 109.842 108.800 -0.005 0.000 2.333 9 G HA2 0.024 3.984 3.960 -0.000 0.000 0.296 9 G HA3 0.024 3.984 3.960 -0.000 0.000 0.296 9 G C 0.685 175.575 174.900 -0.017 0.000 1.059 9 G CA -0.071 45.024 45.100 -0.009 0.000 1.050 9 G HN 1.486 nan 8.290 nan 0.000 0.508 10 A N -0.299 122.501 122.820 -0.035 0.000 2.218 10 A HA 0.380 4.700 4.320 -0.000 0.000 0.209 10 A C 2.391 179.964 177.584 -0.020 0.000 1.168 10 A CA 2.014 54.032 52.037 -0.032 0.000 0.804 10 A CB -0.211 18.749 19.000 -0.066 0.000 0.834 10 A HN 1.608 nan 8.150 nan 0.000 0.482 11 T N -2.864 111.676 114.554 -0.023 0.000 3.023 11 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 11 T C 1.442 176.135 174.700 -0.013 0.000 1.093 11 T CA 1.882 63.971 62.100 -0.018 0.000 1.129 11 T CB -0.186 68.669 68.868 -0.021 0.000 0.899 11 T HN 0.794 nan 8.240 nan 0.000 0.491 12 S N -1.478 114.212 115.700 -0.016 0.000 2.615 12 S HA 0.475 4.945 4.470 -0.000 0.000 0.277 12 S C 1.136 175.724 174.600 -0.021 0.000 1.068 12 S CA 0.005 58.194 58.200 -0.018 0.000 1.315 12 S CB -0.137 63.045 63.200 -0.030 0.000 1.193 12 S HN 0.665 nan 8.310 nan 0.000 0.656 13 G N 1.261 110.044 108.800 -0.029 0.000 2.773 13 G HA2 0.478 4.437 3.960 -0.000 0.000 0.186 13 G HA3 0.478 4.437 3.960 -0.000 0.000 0.186 13 G C 0.494 175.446 174.900 0.086 0.000 1.411 13 G CA -0.453 44.600 45.100 -0.078 0.000 1.054 13 G HN 0.116 nan 8.290 nan 0.000 0.579 14 F N 1.437 121.404 119.950 0.027 0.000 2.225 14 F HA -0.079 4.448 4.527 -0.000 0.000 0.302 14 F C 2.775 178.597 175.800 0.037 0.000 1.068 14 F CA 0.706 58.729 58.000 0.038 0.000 1.327 14 F CB -1.325 37.704 39.000 0.049 0.000 1.043 14 F HN 0.359 nan 8.300 nan 0.000 0.506 15 G N -0.359 108.544 108.800 0.173 0.000 2.453 15 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.215 15 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.215 15 G C 1.609 176.550 174.900 0.069 0.000 1.201 15 G CA 0.871 46.026 45.100 0.092 0.000 0.784 15 G HN 0.435 nan 8.290 nan 0.000 0.545 16 E N 0.618 120.851 120.200 0.055 0.000 2.051 16 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 16 E C 2.764 179.403 176.600 0.065 0.000 0.991 16 E CA 1.128 57.555 56.400 0.044 0.000 0.799 16 E CB -0.327 29.390 29.700 0.029 0.000 0.748 16 E HN 0.305 nan 8.360 nan 0.000 0.449 17 A N 0.750 123.624 122.820 0.090 0.000 1.917 17 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 17 A C 2.530 180.176 177.584 0.104 0.000 1.182 17 A CA 1.650 53.740 52.037 0.089 0.000 0.633 17 A CB -1.104 17.964 19.000 0.114 0.000 0.819 17 A HN 0.562 nan 8.150 nan 0.000 0.448 18 C N -1.249 118.139 119.300 0.146 0.000 2.432 18 C HA 0.066 4.525 4.460 -0.000 0.000 0.277 18 C C 3.348 178.480 174.990 0.238 0.000 1.249 18 C CA 0.738 59.890 59.018 0.223 0.000 1.725 18 C CB -1.393 26.450 27.740 0.171 0.000 2.028 18 C HN 0.718 nan 8.230 nan 0.000 0.477 19 A N 0.634 123.522 122.820 0.113 0.000 1.917 19 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 19 A C 2.204 179.854 177.584 0.110 0.000 1.182 19 A CA 1.785 53.874 52.037 0.087 0.000 0.633 19 A CB -0.514 18.509 19.000 0.037 0.000 0.819 19 A HN 0.693 nan 8.150 nan 0.000 0.448 20 R N -1.533 119.015 120.500 0.079 0.000 2.073 20 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 20 R C 2.467 178.773 176.300 0.010 0.000 1.120 20 R CA 1.338 57.463 56.100 0.043 0.000 0.967 20 R CB -0.264 30.050 30.300 0.022 0.000 0.862 20 R HN 0.442 nan 8.270 nan 0.000 0.436 21 R N 0.648 121.144 120.500 -0.007 0.000 2.083 21 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 21 R C 1.648 177.787 176.300 -0.269 0.000 1.137 21 R CA 1.717 57.709 56.100 -0.180 0.000 0.951 21 R CB -0.605 29.566 30.300 -0.215 0.000 0.851 21 R HN 0.130 nan 8.270 nan 0.000 0.434 22 F N -0.023 119.842 119.950 -0.141 0.000 2.456 22 F HA 0.159 4.686 4.527 -0.000 0.000 0.298 22 F C 2.235 178.050 175.800 0.026 0.000 1.104 22 F CA 0.879 58.801 58.000 -0.130 0.000 1.435 22 F CB -0.417 38.433 39.000 -0.251 0.000 1.078 22 F HN 0.174 nan 8.300 nan 0.000 0.546 23 A N -0.109 122.820 122.820 0.181 0.000 1.930 23 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 23 A C 2.198 179.847 177.584 0.109 0.000 1.175 23 A CA 1.317 53.448 52.037 0.157 0.000 0.627 23 A CB -0.425 18.639 19.000 0.106 0.000 0.815 23 A HN 0.209 nan 8.150 nan 0.000 0.443 24 E N 0.093 120.306 120.200 0.023 0.000 2.118 24 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 24 E C 2.028 178.647 176.600 0.032 0.000 0.992 24 E CA 1.315 57.705 56.400 -0.016 0.000 0.804 24 E CB -0.441 29.189 29.700 -0.117 0.000 0.741 24 E HN 0.599 nan 8.360 nan 0.000 0.458 25 A N -0.125 122.742 122.820 0.078 0.000 2.218 25 A HA 0.297 4.617 4.320 -0.000 0.000 0.209 25 A C 1.665 179.486 177.584 0.396 0.000 1.168 25 A CA 0.965 53.163 52.037 0.269 0.000 0.804 25 A CB -0.112 19.175 19.000 0.478 0.000 0.834 25 A HN 0.268 nan 8.150 nan 0.000 0.482 26 G N -2.211 106.787 108.800 0.330 0.000 2.147 26 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 26 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 26 G C -0.177 174.951 174.900 0.380 0.000 1.005 26 G CA 0.124 45.397 45.100 0.288 0.000 0.713 26 G HN 0.388 nan 8.290 nan 0.000 0.515 27 W N 0.766 122.195 121.300 0.215 0.000 2.181 27 W HA 0.570 5.230 4.660 -0.000 0.000 0.335 27 W C 1.053 177.677 176.519 0.176 0.000 1.310 27 W CA -0.006 57.470 57.345 0.219 0.000 1.226 27 W CB 0.737 30.392 29.460 0.326 0.000 1.155 27 W HN 0.188 nan 8.180 nan 0.000 0.565 28 S N 2.994 118.903 115.700 0.349 0.000 2.481 28 S HA 0.392 4.861 4.470 -0.000 0.000 0.276 28 S C -0.716 174.119 174.600 0.392 0.000 1.247 28 S CA -0.629 57.750 58.200 0.298 0.000 1.053 28 S CB -0.236 63.069 63.200 0.176 0.000 0.925 28 S HN 0.254 nan 8.310 nan 0.000 0.491 29 L N 6.170 127.573 121.223 0.300 0.000 2.296 29 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 29 L C -0.458 176.455 176.870 0.071 0.000 1.023 29 L CA -0.284 54.664 54.840 0.181 0.000 0.812 29 L CB 1.602 43.731 42.059 0.117 0.000 1.223 29 L HN 0.428 nan 8.230 nan 0.000 0.421 30 V N 5.473 125.328 119.914 -0.099 0.000 2.370 30 V HA 0.461 4.581 4.120 -0.000 0.000 0.283 30 V C -0.006 175.823 176.094 -0.443 0.000 1.023 30 V CA -0.574 61.514 62.300 -0.354 0.000 0.857 30 V CB 1.500 32.967 31.823 -0.593 0.000 0.985 30 V HN 0.461 nan 8.190 nan 0.000 0.443 31 L N 4.299 125.323 121.223 -0.333 0.000 2.313 31 L HA 0.570 4.910 4.340 -0.000 0.000 0.283 31 L C 0.138 176.835 176.870 -0.289 0.000 1.013 31 L CA -0.169 54.504 54.840 -0.280 0.000 0.816 31 L CB 1.948 43.924 42.059 -0.138 0.000 1.236 31 L HN 0.502 nan 8.230 nan 0.000 0.419 32 T N 1.881 116.257 114.554 -0.296 0.000 2.824 32 T HA 0.778 5.128 4.350 -0.000 0.000 0.280 32 T C -0.034 174.608 174.700 -0.097 0.000 0.995 32 T CA -0.507 61.471 62.100 -0.203 0.000 1.009 32 T CB 1.688 70.430 68.868 -0.210 0.000 0.955 32 T HN 0.843 nan 8.240 nan 0.000 0.452 33 G N 2.031 110.796 108.800 -0.059 0.000 2.655 33 G HA2 0.351 4.311 3.960 -0.000 0.000 0.296 33 G HA3 0.351 4.311 3.960 -0.000 0.000 0.296 33 G C 0.095 174.983 174.900 -0.020 0.000 1.485 33 G CA -0.781 44.298 45.100 -0.035 0.000 0.869 33 G HN 0.593 nan 8.290 nan 0.000 0.540 34 R N -0.089 120.404 120.500 -0.012 0.000 2.119 34 R HA 0.076 4.416 4.340 -0.000 0.000 0.222 34 R C 1.022 177.316 176.300 -0.009 0.000 1.088 34 R CA 0.519 56.615 56.100 -0.006 0.000 0.984 34 R CB 0.120 30.419 30.300 -0.002 0.000 0.884 34 R HN 0.294 nan 8.270 nan 0.000 0.447 35 R N 1.659 122.152 120.500 -0.013 0.000 2.608 35 R HA 0.008 4.348 4.340 -0.000 0.000 0.277 35 R C 0.581 176.873 176.300 -0.013 0.000 1.341 35 R CA -0.072 56.021 56.100 -0.012 0.000 1.199 35 R CB 0.473 30.765 30.300 -0.013 0.000 1.156 35 R HN 0.286 nan 8.270 nan 0.000 0.558 36 E N 2.354 122.547 120.200 -0.011 0.000 2.070 36 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 36 E C 1.460 178.054 176.600 -0.010 0.000 1.004 36 E CA 1.561 57.955 56.400 -0.011 0.000 0.805 36 E CB 0.267 29.962 29.700 -0.008 0.000 0.744 36 E HN 0.579 nan 8.360 nan 0.000 0.451 37 E N -0.078 120.118 120.200 -0.008 0.000 2.046 37 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 37 E C 2.264 178.860 176.600 -0.007 0.000 0.982 37 E CA 0.829 57.225 56.400 -0.006 0.000 0.800 37 E CB -0.041 29.656 29.700 -0.005 0.000 0.756 37 E HN 0.016 nan 8.360 nan 0.000 0.449 38 R N 0.611 121.106 120.500 -0.008 0.000 2.096 38 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 38 R C 2.382 178.676 176.300 -0.010 0.000 1.127 38 R CA 1.113 57.208 56.100 -0.009 0.000 0.968 38 R CB -0.676 29.618 30.300 -0.011 0.000 0.861 38 R HN 0.266 nan 8.270 nan 0.000 0.440 39 L N 0.579 121.794 121.223 -0.014 0.000 2.017 39 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 39 L C 2.046 178.907 176.870 -0.015 0.000 1.073 39 L CA 1.886 56.715 54.840 -0.019 0.000 0.745 39 L CB -0.497 41.545 42.059 -0.028 0.000 0.894 39 L HN 0.297 nan 8.230 nan 0.000 0.432 40 Q N -0.945 118.848 119.800 -0.011 0.000 2.119 40 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 40 Q C 2.263 178.262 176.000 -0.001 0.000 0.972 40 Q CA 1.507 57.306 55.803 -0.006 0.000 0.847 40 Q CB -0.338 28.398 28.738 -0.004 0.000 0.903 40 Q HN 0.691 nan 8.270 nan 0.000 0.433 41 A N 0.672 123.492 122.820 -0.001 0.000 1.940 41 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 41 A C 2.002 179.588 177.584 0.004 0.000 1.176 41 A CA 1.244 53.282 52.037 0.002 0.000 0.631 41 A CB -0.561 18.439 19.000 0.000 0.000 0.814 41 A HN 0.375 nan 8.150 nan 0.000 0.446 42 L N -0.488 120.736 121.223 0.002 0.000 2.072 42 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 42 L C 2.645 179.521 176.870 0.009 0.000 1.079 42 L CA 2.100 56.943 54.840 0.005 0.000 0.752 42 L CB -0.749 41.310 42.059 0.000 0.000 0.906 42 L HN 0.310 nan 8.230 nan 0.000 0.436 43 A N -0.416 122.407 122.820 0.005 0.000 1.902 43 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 43 A C 2.332 179.928 177.584 0.019 0.000 1.181 43 A CA 1.522 53.566 52.037 0.011 0.000 0.623 43 A CB -1.618 17.384 19.000 0.004 0.000 0.818 43 A HN 0.528 nan 8.150 nan 0.000 0.443 44 G N -0.675 108.134 108.800 0.015 0.000 2.418 44 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 44 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 44 G C 1.497 176.408 174.900 0.018 0.000 1.158 44 G CA 1.076 46.186 45.100 0.016 0.000 0.771 44 G HN 0.649 nan 8.290 nan 0.000 0.545 45 E N -0.104 120.106 120.200 0.016 0.000 2.051 45 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 45 E C 2.446 179.060 176.600 0.024 0.000 0.991 45 E CA 0.598 57.008 56.400 0.017 0.000 0.799 45 E CB -0.159 29.549 29.700 0.014 0.000 0.748 45 E HN 0.450 nan 8.360 nan 0.000 0.449 46 L N 0.235 121.476 121.223 0.029 0.000 2.418 46 L HA -0.006 4.334 4.340 -0.000 0.000 0.218 46 L C 2.370 179.269 176.870 0.048 0.000 1.125 46 L CA 0.080 54.944 54.840 0.040 0.000 0.835 46 L CB 0.029 42.116 42.059 0.047 0.000 0.953 46 L HN 0.034 nan 8.230 nan 0.000 0.454 47 S N 0.227 115.952 115.700 0.042 0.000 2.465 47 S HA -0.137 4.333 4.470 -0.000 0.000 0.241 47 S C 2.119 176.744 174.600 0.042 0.000 1.000 47 S CA 1.042 59.270 58.200 0.045 0.000 0.964 47 S CB -0.065 63.157 63.200 0.038 0.000 0.763 47 S HN 0.514 nan 8.310 nan 0.000 0.512 48 A N 1.113 123.955 122.820 0.036 0.000 2.014 48 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 48 A C 2.025 179.632 177.584 0.039 0.000 1.163 48 A CA 1.021 53.078 52.037 0.033 0.000 0.652 48 A CB -0.076 18.940 19.000 0.026 0.000 0.808 48 A HN 0.445 nan 8.150 nan 0.000 0.449 49 K N -1.498 118.930 120.400 0.047 0.000 2.313 49 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 49 K C -0.280 176.366 176.600 0.077 0.000 1.061 49 K CA 1.122 57.443 56.287 0.057 0.000 0.980 49 K CB 0.570 33.103 32.500 0.056 0.000 0.888 49 K HN 0.468 nan 8.250 nan 0.000 0.502 50 T N -0.021 114.584 114.554 0.085 0.000 2.739 50 T HA 0.304 4.654 4.350 -0.000 0.000 0.303 50 T C -1.031 173.729 174.700 0.099 0.000 1.389 50 T CA -1.013 61.150 62.100 0.106 0.000 1.001 50 T CB 1.680 70.639 68.868 0.152 0.000 1.436 50 T HN -0.052 nan 8.240 nan 0.000 0.500 51 R N 0.692 121.258 120.500 0.110 0.000 2.421 51 R HA 0.539 4.879 4.340 -0.000 0.000 0.305 51 R C -0.768 175.619 176.300 0.144 0.000 1.039 51 R CA -0.325 55.844 56.100 0.115 0.000 1.003 51 R CB 0.149 30.515 30.300 0.109 0.000 0.959 51 R HN 0.331 nan 8.270 nan 0.000 0.427 52 V N 4.577 124.561 119.914 0.117 0.000 2.735 52 V HA 0.358 4.478 4.120 -0.000 0.000 0.310 52 V C -0.890 175.255 176.094 0.084 0.000 1.061 52 V CA -0.996 61.363 62.300 0.098 0.000 0.913 52 V CB 1.961 33.820 31.823 0.060 0.000 1.005 52 V HN 0.462 nan 8.190 nan 0.000 0.428 53 L N 7.334 128.587 121.223 0.050 0.000 2.388 53 L HA 0.680 5.020 4.340 -0.000 0.000 0.267 53 L C -2.642 174.186 176.870 -0.069 0.000 0.995 53 L CA -1.878 52.965 54.840 0.005 0.000 0.864 53 L CB 1.931 43.995 42.059 0.008 0.000 1.216 53 L HN 0.421 nan 8.230 nan 0.000 0.430 54 P HA 0.281 nan 4.420 nan 0.000 0.287 54 P C -1.276 175.981 177.300 -0.072 0.000 1.281 54 P CA -0.373 62.685 63.100 -0.070 0.000 0.781 54 P CB 1.493 33.170 31.700 -0.039 0.000 0.903 55 L N 3.616 124.777 121.223 -0.103 0.000 2.349 55 L HA 0.351 4.691 4.340 -0.000 0.000 0.278 55 L C 0.449 177.286 176.870 -0.056 0.000 0.996 55 L CA -0.056 54.739 54.840 -0.075 0.000 0.825 55 L CB 1.281 43.285 42.059 -0.092 0.000 1.243 55 L HN 0.269 nan 8.230 nan 0.000 0.412 56 T N 5.905 120.442 114.554 -0.029 0.000 2.727 56 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 56 T C -0.314 174.382 174.700 -0.006 0.000 0.915 56 T CA -0.085 62.004 62.100 -0.019 0.000 1.066 56 T CB -0.155 68.706 68.868 -0.011 0.000 0.891 56 T HN 0.424 nan 8.240 nan 0.000 0.516 57 L N 0.749 121.970 121.223 -0.003 0.000 2.653 57 L HA 0.662 5.002 4.340 -0.000 0.000 0.257 57 L C -1.387 175.497 176.870 0.023 0.000 0.969 57 L CA -0.980 53.870 54.840 0.016 0.000 0.869 57 L CB 1.688 43.766 42.059 0.033 0.000 1.439 57 L HN 0.166 nan 8.230 nan 0.000 0.414 58 D N 1.208 121.627 120.400 0.031 0.000 2.280 58 D HA 0.285 4.925 4.640 -0.000 0.000 0.243 58 D C 1.247 177.585 176.300 0.065 0.000 1.129 58 D CA 0.075 54.098 54.000 0.038 0.000 0.848 58 D CB 2.260 43.080 40.800 0.033 0.000 1.107 58 D HN 0.718 nan 8.370 nan 0.000 0.471 59 V N 3.014 122.969 119.914 0.069 0.000 2.867 59 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 59 V C 1.930 178.110 176.094 0.144 0.000 1.099 59 V CA 1.048 63.410 62.300 0.103 0.000 1.122 59 V CB -0.556 31.310 31.823 0.071 0.000 0.708 59 V HN 0.421 nan 8.190 nan 0.000 0.490 60 R N 0.759 121.321 120.500 0.103 0.000 2.148 60 R HA -0.001 4.339 4.340 -0.000 0.000 0.227 60 R C 0.852 177.286 176.300 0.224 0.000 1.103 60 R CA 1.087 57.265 56.100 0.131 0.000 0.983 60 R CB -0.278 30.060 30.300 0.065 0.000 0.874 60 R HN 0.533 nan 8.270 nan 0.000 0.451 61 D N 0.941 121.425 120.400 0.141 0.000 2.422 61 D HA 0.013 4.653 4.640 -0.000 0.000 0.227 61 D C 0.833 177.134 176.300 0.003 0.000 1.190 61 D CA -0.009 54.032 54.000 0.068 0.000 0.905 61 D CB 0.591 41.413 40.800 0.036 0.000 1.034 61 D HN -0.026 nan 8.370 nan 0.000 0.507 62 R N 3.140 123.553 120.500 -0.146 0.000 2.073 62 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 62 R C 1.744 177.877 176.300 -0.278 0.000 1.134 62 R CA 1.602 57.395 56.100 -0.511 0.000 0.952 62 R CB -0.012 29.763 30.300 -0.875 0.000 0.850 62 R HN 0.445 nan 8.270 nan 0.000 0.433 63 A N 0.979 123.699 122.820 -0.167 0.000 1.933 63 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 63 A C 1.344 178.889 177.584 -0.065 0.000 1.175 63 A CA 1.256 53.231 52.037 -0.103 0.000 0.628 63 A CB -0.630 18.329 19.000 -0.069 0.000 0.814 63 A HN 0.554 nan 8.150 nan 0.000 0.444 67 A N 1.991 124.800 122.820 -0.019 0.000 1.902 67 A HA 0.338 4.658 4.320 -0.000 0.000 0.217 67 A C 2.320 179.911 177.584 0.012 0.000 1.181 67 A CA 2.243 54.278 52.037 -0.004 0.000 0.623 67 A CB -1.274 17.722 19.000 -0.006 0.000 0.818 67 A HN 1.128 nan 8.150 nan 0.000 0.443 68 A N -0.674 122.160 122.820 0.024 0.000 1.902 68 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 68 A C 2.245 179.863 177.584 0.056 0.000 1.181 68 A CA 1.781 53.846 52.037 0.046 0.000 0.623 68 A CB -0.867 18.177 19.000 0.073 0.000 0.818 68 A HN 0.370 nan 8.150 nan 0.000 0.443 69 V N 0.641 120.578 119.914 0.039 0.000 2.307 69 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 69 V C 2.025 178.130 176.094 0.018 0.000 1.045 69 V CA 2.236 64.543 62.300 0.012 0.000 1.024 69 V CB -0.803 30.988 31.823 -0.055 0.000 0.651 69 V HN 0.483 nan 8.190 nan 0.000 0.449 70 D N 0.089 120.497 120.400 0.013 0.000 2.263 70 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 70 D C 1.799 178.119 176.300 0.034 0.000 0.971 70 D CA 1.147 55.159 54.000 0.020 0.000 0.867 70 D CB -0.386 40.420 40.800 0.009 0.000 0.929 70 D HN 0.506 nan 8.370 nan 0.000 0.492 71 N N -0.216 118.507 118.700 0.038 0.000 2.280 71 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 71 N C -0.030 175.520 175.510 0.066 0.000 1.109 71 N CA -0.068 53.010 53.050 0.045 0.000 0.855 71 N CB 0.119 38.627 38.487 0.035 0.000 0.974 71 N HN 0.025 nan 8.380 nan 0.000 0.482 72 L N 1.556 122.826 121.223 0.078 0.000 2.485 72 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 72 L C -1.532 175.459 176.870 0.201 0.000 1.207 72 L CA -1.466 53.447 54.840 0.120 0.000 0.855 72 L CB -0.073 42.049 42.059 0.105 0.000 1.114 72 L HN 0.126 nan 8.230 nan 0.000 0.485 73 P HA -0.052 nan 4.420 nan 0.000 0.270 73 P C 0.445 177.878 177.300 0.222 0.000 1.221 73 P CA -0.272 62.978 63.100 0.251 0.000 0.788 73 P CB 0.346 32.223 31.700 0.294 0.000 0.904 74 E N 0.835 121.096 120.200 0.103 0.000 2.333 74 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 74 E C 1.439 178.029 176.600 -0.016 0.000 1.007 74 E CA 0.944 57.375 56.400 0.052 0.000 0.845 74 E CB -0.479 29.235 29.700 0.024 0.000 0.766 74 E HN 0.569 nan 8.360 nan 0.000 0.507 75 E N 0.477 120.605 120.200 -0.120 0.000 2.209 75 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 75 E C 0.335 176.617 176.600 -0.529 0.000 0.993 75 E CA 0.872 57.031 56.400 -0.402 0.000 0.819 75 E CB -0.056 29.241 29.700 -0.673 0.000 0.745 75 E HN 0.368 nan 8.360 nan 0.000 0.477 76 F N -0.887 119.097 119.950 0.058 0.000 2.750 76 F HA 0.374 4.900 4.527 -0.000 0.000 0.297 76 F C 1.409 177.242 175.800 0.055 0.000 1.138 76 F CA -0.047 57.994 58.000 0.069 0.000 1.346 76 F CB 0.415 39.473 39.000 0.096 0.000 0.965 76 F HN -0.010 nan 8.300 nan 0.000 0.514 77 A N -0.198 122.698 122.820 0.127 0.000 1.972 77 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 77 A C 1.448 179.088 177.584 0.092 0.000 1.169 77 A CA 1.648 53.741 52.037 0.093 0.000 0.635 77 A CB -0.804 18.225 19.000 0.047 0.000 0.810 77 A HN 0.313 nan 8.150 nan 0.000 0.446 78 T N -2.596 112.017 114.554 0.099 0.000 2.888 78 T HA 0.608 4.958 4.350 -0.000 0.000 0.284 78 T C -0.848 173.956 174.700 0.174 0.000 1.017 78 T CA -0.743 61.438 62.100 0.136 0.000 1.022 78 T CB 1.721 70.673 68.868 0.141 0.000 1.013 78 T HN 0.326 nan 8.240 nan 0.000 0.465 79 L N 1.937 123.256 121.223 0.159 0.000 2.381 79 L HA 0.595 4.935 4.340 -0.000 0.000 0.274 79 L C 1.018 177.852 176.870 -0.059 0.000 0.988 79 L CA -0.765 54.148 54.840 0.123 0.000 0.824 79 L CB 1.844 43.980 42.059 0.127 0.000 1.263 79 L HN 0.849 nan 8.230 nan 0.000 0.410 80 R N 3.069 123.451 120.500 -0.196 0.000 2.066 80 R HA 0.348 4.688 4.340 -0.000 0.000 0.224 80 R C 0.331 176.564 176.300 -0.111 0.000 1.122 80 R CA 0.873 56.638 56.100 -0.558 0.000 0.974 80 R CB 0.117 30.035 30.300 -0.637 0.000 0.871 80 R HN 0.811 nan 8.270 nan 0.000 0.435 81 G N 0.395 109.288 108.800 0.155 0.000 2.563 81 G HA2 0.520 4.480 3.960 -0.000 0.000 0.302 81 G HA3 0.520 4.480 3.960 -0.000 0.000 0.302 81 G C -2.131 172.833 174.900 0.107 0.000 1.301 81 G CA -0.612 44.588 45.100 0.165 0.000 0.965 81 G HN 0.113 nan 8.290 nan 0.000 0.480 82 L N 1.550 122.810 121.223 0.062 0.000 2.406 82 L HA 0.664 5.004 4.340 -0.000 0.000 0.272 82 L C -1.017 175.883 176.870 0.050 0.000 0.980 82 L CA -0.752 54.135 54.840 0.079 0.000 0.831 82 L CB 1.549 43.642 42.059 0.057 0.000 1.253 82 L HN 0.446 nan 8.230 nan 0.000 0.406 83 I N 5.175 125.770 120.570 0.043 0.000 2.306 83 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 83 I C -0.095 176.079 176.117 0.095 0.000 1.036 83 I CA -0.365 60.959 61.300 0.040 0.000 1.221 83 I CB 0.731 38.719 38.000 -0.020 0.000 1.385 83 I HN 0.536 nan 8.210 nan 0.000 0.472 84 N N 6.617 125.378 118.700 0.102 0.000 2.663 84 N HA 0.031 4.771 4.740 -0.000 0.000 0.250 84 N C 0.539 176.109 175.510 0.101 0.000 1.129 84 N CA 0.134 53.247 53.050 0.105 0.000 0.995 84 N CB 0.534 39.079 38.487 0.097 0.000 1.324 84 N HN 0.647 nan 8.380 nan 0.000 0.512 85 N N 1.024 119.782 118.700 0.097 0.000 2.348 85 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 85 N C 0.025 175.578 175.510 0.072 0.000 1.094 85 N CA -0.177 52.937 53.050 0.108 0.000 0.885 85 N CB 0.513 39.071 38.487 0.118 0.000 1.065 85 N HN 0.283 nan 8.380 nan 0.000 0.472 86 A N 0.661 123.512 122.820 0.052 0.000 2.524 86 A HA 0.514 4.834 4.320 -0.000 0.000 0.250 86 A C 0.499 178.099 177.584 0.027 0.000 1.078 86 A CA 0.655 52.709 52.037 0.029 0.000 0.761 86 A CB -0.276 18.740 19.000 0.028 0.000 1.012 86 A HN 0.438 nan 8.150 nan 0.000 0.500 87 G N 0.735 109.551 108.800 0.026 0.000 2.411 87 G HA2 0.608 4.568 3.960 -0.000 0.000 0.295 87 G HA3 0.608 4.568 3.960 -0.000 0.000 0.295 87 G C -1.181 173.759 174.900 0.067 0.000 1.542 87 G CA -0.142 44.990 45.100 0.054 0.000 0.814 87 G HN 1.843 nan 8.290 nan 0.000 0.557 88 L N -1.670 119.625 121.223 0.120 0.000 2.518 88 L HA 0.989 5.329 4.340 -0.000 0.000 0.257 88 L C -0.428 176.516 176.870 0.122 0.000 0.980 88 L CA -1.309 53.577 54.840 0.076 0.000 0.837 88 L CB 1.773 43.849 42.059 0.030 0.000 1.410 88 L HN 1.351 nan 8.230 nan 0.000 0.410 89 A N 2.125 124.884 122.820 -0.102 0.000 2.340 89 A HA 0.811 5.131 4.320 -0.000 0.000 0.331 89 A C -0.411 177.132 177.584 -0.069 0.000 1.140 89 A CA -0.557 51.344 52.037 -0.227 0.000 0.801 89 A CB 1.551 20.119 19.000 -0.721 0.000 1.234 89 A HN 0.829 nan 8.150 nan 0.000 0.469 90 L N 2.398 123.636 121.223 0.026 0.000 3.096 90 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 90 L C 0.720 177.645 176.870 0.092 0.000 1.311 90 L CA 0.517 55.397 54.840 0.066 0.000 0.943 90 L CB 0.024 42.153 42.059 0.115 0.000 1.348 90 L HN 1.272 nan 8.230 nan 0.000 0.562 91 G N -0.514 108.310 108.800 0.039 0.000 2.592 91 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.684 91 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.684 91 G C -0.046 174.903 174.900 0.082 0.000 1.291 91 G CA -0.144 44.992 45.100 0.060 0.000 0.891 91 G HN -0.001 nan 8.290 nan 0.000 0.544 92 T N 0.432 115.041 114.554 0.092 0.000 3.231 92 T HA 0.277 4.627 4.350 -0.000 0.000 0.292 92 T C 0.322 175.116 174.700 0.157 0.000 1.001 92 T CA 0.452 62.605 62.100 0.089 0.000 0.920 92 T CB -0.343 68.568 68.868 0.072 0.000 1.140 92 T HN 0.544 nan 8.240 nan 0.000 0.525 93 D N 3.745 124.271 120.400 0.210 0.000 2.423 93 D HA 0.133 4.773 4.640 -0.000 0.000 0.238 93 D C -2.398 174.080 176.300 0.297 0.000 1.142 93 D CA -1.077 53.047 54.000 0.206 0.000 0.884 93 D CB 0.836 41.729 40.800 0.155 0.000 1.199 93 D HN 0.189 nan 8.370 nan 0.000 0.438 94 P HA -0.014 nan 4.420 nan 0.000 0.265 94 P C 0.303 177.712 177.300 0.182 0.000 1.193 94 P CA -0.032 63.188 63.100 0.200 0.000 0.765 94 P CB 0.531 32.301 31.700 0.116 0.000 0.823 95 A N 4.258 127.209 122.820 0.218 0.000 1.958 95 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 95 A C 1.874 179.490 177.584 0.053 0.000 1.178 95 A CA 1.842 53.963 52.037 0.141 0.000 0.642 95 A CB -1.133 18.005 19.000 0.230 0.000 0.816 95 A HN 0.698 nan 8.150 nan 0.000 0.453 96 Q N 0.144 119.969 119.800 0.042 0.000 2.500 96 Q HA -0.076 4.264 4.340 -0.000 0.000 0.213 96 Q C 1.275 177.237 176.000 -0.064 0.000 0.974 96 Q CA 1.675 57.471 55.803 -0.012 0.000 0.918 96 Q CB -0.594 28.149 28.738 0.009 0.000 0.980 96 Q HN 0.756 nan 8.270 nan 0.000 0.505 97 S N -1.518 114.144 115.700 -0.063 0.000 2.701 97 S HA 0.259 4.729 4.470 -0.000 0.000 0.242 97 S C 0.551 175.071 174.600 -0.135 0.000 1.025 97 S CA -0.658 57.495 58.200 -0.079 0.000 1.016 97 S CB -0.211 62.974 63.200 -0.025 0.000 0.977 97 S HN 0.294 nan 8.310 nan 0.000 0.546 98 C N 2.694 121.854 119.300 -0.233 0.000 2.656 98 C HA 0.498 4.958 4.460 -0.000 0.000 0.391 98 C C 0.574 175.270 174.990 -0.490 0.000 1.300 98 C CA -0.412 58.396 59.018 -0.350 0.000 2.302 98 C CB 0.181 27.645 27.740 -0.460 0.000 2.655 98 C HN 0.551 nan 8.230 nan 0.000 0.656 99 D N 0.795 120.952 120.400 -0.404 0.000 2.249 99 D HA 0.218 4.857 4.640 -0.000 0.000 0.246 99 D C 0.767 176.788 176.300 -0.465 0.000 1.114 99 D CA -0.195 53.602 54.000 -0.338 0.000 0.854 99 D CB 0.829 41.529 40.800 -0.167 0.000 1.132 99 D HN 0.485 nan 8.370 nan 0.000 0.461 100 L N 2.767 123.744 121.223 -0.410 0.000 2.275 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 100 L C 1.434 178.257 176.870 -0.078 0.000 1.119 100 L CA 0.524 55.183 54.840 -0.302 0.000 0.790 100 L CB -0.110 41.833 42.059 -0.194 0.000 0.919 100 L HN 0.382 nan 8.230 nan 0.000 0.443 101 D N 0.394 120.750 120.400 -0.073 0.000 2.104 101 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 101 D C 1.754 178.081 176.300 0.046 0.000 0.994 101 D CA 1.318 55.312 54.000 -0.009 0.000 0.830 101 D CB -0.145 40.642 40.800 -0.021 0.000 0.959 101 D HN 0.284 nan 8.370 nan 0.000 0.452 102 D N -0.715 119.716 120.400 0.053 0.000 2.178 102 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 102 D C 1.951 178.434 176.300 0.304 0.000 0.974 102 D CA 0.520 54.612 54.000 0.154 0.000 0.841 102 D CB -0.277 40.626 40.800 0.171 0.000 0.953 102 D HN 0.341 nan 8.370 nan 0.000 0.478 103 W N 1.685 122.989 121.300 0.005 0.000 2.418 103 W HA -0.020 4.640 4.660 -0.000 0.000 0.292 103 W C 1.963 178.477 176.519 -0.008 0.000 1.213 103 W CA 0.107 57.455 57.345 0.005 0.000 1.283 103 W CB -0.776 28.672 29.460 -0.019 0.000 1.119 103 W HN -0.048 nan 8.180 nan 0.000 0.542 104 D N -0.392 120.137 120.400 0.214 0.000 2.104 104 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 104 D C 1.059 177.398 176.300 0.066 0.000 0.994 104 D CA 1.368 55.429 54.000 0.102 0.000 0.830 104 D CB -0.765 40.075 40.800 0.067 0.000 0.959 104 D HN -0.014 nan 8.370 nan 0.000 0.452 108 D N 1.102 121.442 120.400 -0.100 0.000 2.144 108 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 108 D C 1.952 178.171 176.300 -0.135 0.000 0.978 108 D CA 2.241 56.176 54.000 -0.109 0.000 0.833 108 D CB 0.004 40.784 40.800 -0.033 0.000 0.961 108 D HN 0.525 nan 8.370 nan 0.000 0.470 109 T N 0.772 115.272 114.554 -0.089 0.000 2.781 109 T HA -0.036 4.314 4.350 -0.000 0.000 0.252 109 T C 1.560 176.191 174.700 -0.114 0.000 1.039 109 T CA 0.677 62.732 62.100 -0.075 0.000 1.147 109 T CB -0.166 68.689 68.868 -0.020 0.000 0.865 109 T HN 0.016 nan 8.240 nan 0.000 0.423 110 N N 0.900 119.534 118.700 -0.111 0.000 2.331 110 N HA 0.145 4.885 4.740 -0.000 0.000 0.180 110 N C 1.632 177.006 175.510 -0.227 0.000 1.019 110 N CA 0.717 53.693 53.050 -0.122 0.000 0.881 110 N CB -0.078 38.351 38.487 -0.098 0.000 0.972 110 N HN 0.416 nan 8.380 nan 0.000 0.435 111 I N 0.324 120.682 120.570 -0.353 0.000 3.341 111 I HA -0.001 4.168 4.170 -0.000 0.000 0.243 111 I C 1.824 177.581 176.117 -0.600 0.000 1.094 111 I CA 0.121 61.054 61.300 -0.612 0.000 1.507 111 I CB 0.061 37.533 38.000 -0.879 0.000 1.441 111 I HN -0.121 nan 8.210 nan 0.000 0.465 112 K N 1.363 121.422 120.400 -0.569 0.000 2.032 112 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 112 K C 2.074 178.091 176.600 -0.972 0.000 1.048 112 K CA 1.729 57.547 56.287 -0.781 0.000 0.927 112 K CB -0.617 31.502 32.500 -0.634 0.000 0.712 112 K HN 0.448 nan 8.250 nan 0.000 0.441 113 G N 2.131 110.616 108.800 -0.525 0.000 2.476 113 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 113 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 113 G C 1.544 176.317 174.900 -0.212 0.000 1.164 113 G CA 0.789 45.724 45.100 -0.275 0.000 0.768 113 G HN 0.229 nan 8.290 nan 0.000 0.560 114 L N -0.002 121.086 121.223 -0.224 0.000 2.042 114 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 114 L C 2.781 179.541 176.870 -0.185 0.000 1.076 114 L CA 1.099 55.851 54.840 -0.146 0.000 0.749 114 L CB -0.129 41.852 42.059 -0.130 0.000 0.893 114 L HN 0.219 nan 8.230 nan 0.000 0.432 115 L N -1.698 119.313 121.223 -0.353 0.000 2.093 115 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 115 L C 2.379 179.220 176.870 -0.048 0.000 1.085 115 L CA 1.297 55.952 54.840 -0.310 0.000 0.755 115 L CB -0.686 41.132 42.059 -0.402 0.000 0.904 115 L HN 0.322 nan 8.230 nan 0.000 0.435 116 Y N 0.142 120.395 120.300 -0.078 0.000 2.133 116 Y HA -0.273 4.277 4.550 -0.000 0.000 0.287 116 Y C 3.132 179.000 175.900 -0.053 0.000 1.134 116 Y CA 0.879 58.948 58.100 -0.051 0.000 1.133 116 Y CB -0.428 38.007 38.460 -0.041 0.000 0.987 116 Y HN 0.278 nan 8.280 nan 0.000 0.502 117 S N -0.666 115.099 115.700 0.108 0.000 2.370 117 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 117 S C 2.004 176.576 174.600 -0.046 0.000 1.033 117 S CA 1.665 59.859 58.200 -0.010 0.000 1.011 117 S CB -1.225 61.992 63.200 0.029 0.000 0.852 117 S HN 0.573 nan 8.310 nan 0.000 0.457 118 T N 1.127 115.698 114.554 0.027 0.000 2.857 118 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 118 T C 1.957 176.705 174.700 0.080 0.000 1.048 118 T CA 1.365 63.508 62.100 0.073 0.000 1.139 118 T CB -0.369 68.617 68.868 0.195 0.000 0.874 118 T HN 0.412 nan 8.240 nan 0.000 0.455 119 R N 0.589 121.147 120.500 0.097 0.000 2.075 119 R HA 0.224 4.564 4.340 -0.000 0.000 0.232 119 R C 2.401 178.720 176.300 0.032 0.000 1.126 119 R CA 1.424 57.576 56.100 0.088 0.000 0.963 119 R CB -1.036 29.331 30.300 0.111 0.000 0.858 119 R HN 0.516 nan 8.270 nan 0.000 0.435 120 L N -0.267 120.957 121.223 0.001 0.000 2.156 120 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 120 L C 1.896 178.718 176.870 -0.079 0.000 1.095 120 L CA 0.887 55.702 54.840 -0.041 0.000 0.770 120 L CB -0.169 41.854 42.059 -0.059 0.000 0.914 120 L HN 0.179 nan 8.230 nan 0.000 0.439 121 L N -1.576 119.575 121.223 -0.121 0.000 2.513 121 L HA -0.026 4.314 4.340 -0.000 0.000 0.222 121 L C 2.149 178.984 176.870 -0.058 0.000 1.096 121 L CA -0.312 54.440 54.840 -0.147 0.000 0.857 121 L CB -0.040 41.837 42.059 -0.304 0.000 1.026 121 L HN 0.147 nan 8.230 nan 0.000 0.469 122 L N 1.484 122.694 121.223 -0.022 0.000 2.043 122 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 122 L C -0.409 176.469 176.870 0.013 0.000 1.075 122 L CA 2.296 57.141 54.840 0.009 0.000 0.752 122 L CB -1.464 40.614 42.059 0.031 0.000 0.891 122 L HN 0.126 nan 8.230 nan 0.000 0.432 123 P HA -0.110 nan 4.420 nan 0.000 0.223 123 P C 1.502 178.819 177.300 0.028 0.000 1.151 123 P CA 1.279 64.389 63.100 0.018 0.000 0.787 123 P CB -0.013 31.696 31.700 0.014 0.000 0.788 124 R N -0.961 119.556 120.500 0.027 0.000 2.119 124 R HA 0.086 4.426 4.340 -0.000 0.000 0.222 124 R C 2.135 178.479 176.300 0.074 0.000 1.088 124 R CA 0.766 56.898 56.100 0.053 0.000 0.984 124 R CB -0.701 29.632 30.300 0.055 0.000 0.884 124 R HN 0.223 nan 8.270 nan 0.000 0.447 125 L N 0.148 121.402 121.223 0.051 0.000 2.109 125 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 125 L C 2.145 179.066 176.870 0.086 0.000 1.086 125 L CA 1.161 56.037 54.840 0.060 0.000 0.760 125 L CB -0.201 41.877 42.059 0.031 0.000 0.910 125 L HN 0.145 nan 8.230 nan 0.000 0.437 126 I N -0.336 120.270 120.570 0.060 0.000 2.353 126 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 126 I C 2.761 178.911 176.117 0.056 0.000 1.119 126 I CA 0.925 62.255 61.300 0.051 0.000 1.417 126 I CB -0.434 37.583 38.000 0.030 0.000 1.078 126 I HN 0.185 nan 8.210 nan 0.000 0.421 127 A N 0.269 123.126 122.820 0.060 0.000 1.908 127 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 127 A C 2.355 179.977 177.584 0.062 0.000 1.181 127 A CA 1.831 53.899 52.037 0.052 0.000 0.627 127 A CB -1.022 18.010 19.000 0.053 0.000 0.818 127 A HN 0.503 nan 8.150 nan 0.000 0.445 128 H N -0.472 118.603 119.070 0.008 0.000 2.293 128 H HA 0.077 4.633 4.556 -0.000 0.000 0.300 128 H C 1.631 176.956 175.328 -0.005 0.000 1.082 128 H CA 2.398 58.446 56.048 -0.001 0.000 1.308 128 H CB -0.408 29.358 29.762 0.007 0.000 1.375 128 H HN 0.616 nan 8.280 nan 0.000 0.495 129 G N 0.154 109.048 108.800 0.157 0.000 2.669 129 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.250 129 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.250 129 G C -0.006 174.960 174.900 0.110 0.000 1.247 129 G CA 0.777 45.920 45.100 0.072 0.000 0.958 129 G HN 0.856 nan 8.290 nan 0.000 0.559 130 A N 0.843 123.683 122.820 0.032 0.000 2.545 130 A HA 0.582 4.902 4.320 -0.000 0.000 0.253 130 A C 2.027 179.679 177.584 0.114 0.000 1.074 130 A CA 2.371 54.435 52.037 0.045 0.000 0.760 130 A CB -0.674 18.328 19.000 0.003 0.000 1.005 130 A HN 2.902 nan 8.150 nan 0.000 0.506 131 G N 1.046 109.916 108.800 0.117 0.000 2.194 131 G HA2 0.165 4.125 3.960 -0.000 0.000 0.236 131 G HA3 0.165 4.125 3.960 -0.000 0.000 0.236 131 G C 0.578 175.550 174.900 0.121 0.000 0.987 131 G CA 0.270 45.447 45.100 0.128 0.000 0.635 131 G HN 2.160 nan 8.290 nan 0.000 0.520 132 A N 0.048 122.953 122.820 0.143 0.000 2.407 132 A HA 0.727 5.047 4.320 -0.000 0.000 0.248 132 A C 0.554 178.155 177.584 0.029 0.000 1.082 132 A CA 1.128 53.173 52.037 0.013 0.000 0.785 132 A CB 0.541 19.575 19.000 0.056 0.000 1.020 132 A HN 1.262 nan 8.150 nan 0.000 0.489 133 S N 0.802 116.521 115.700 0.030 0.000 2.547 133 S HA 0.606 5.076 4.470 -0.000 0.000 0.281 133 S C -0.747 173.877 174.600 0.039 0.000 1.118 133 S CA -0.334 57.889 58.200 0.038 0.000 0.947 133 S CB 1.245 64.478 63.200 0.055 0.000 1.053 133 S HN 0.552 nan 8.310 nan 0.000 0.482 134 I N 2.229 122.818 120.570 0.032 0.000 2.378 134 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 134 I C -0.973 175.172 176.117 0.047 0.000 0.992 134 I CA -0.928 60.398 61.300 0.042 0.000 1.154 134 I CB 1.716 39.743 38.000 0.045 0.000 1.315 134 I HN 0.262 nan 8.210 nan 0.000 0.448 135 V N 6.099 126.046 119.914 0.055 0.000 2.326 135 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 135 V C -0.158 175.987 176.094 0.085 0.000 1.015 135 V CA -0.799 61.541 62.300 0.067 0.000 0.823 135 V CB 1.237 33.100 31.823 0.068 0.000 1.009 135 V HN 0.636 nan 8.190 nan 0.000 0.436 136 N N 4.174 122.932 118.700 0.097 0.000 2.518 136 N HA 0.437 5.177 4.740 -0.000 0.000 0.283 136 N C -0.591 174.987 175.510 0.113 0.000 1.119 136 N CA -0.384 52.736 53.050 0.115 0.000 0.983 136 N CB 2.129 40.701 38.487 0.142 0.000 1.139 136 N HN 0.457 nan 8.380 nan 0.000 0.465 137 L N 1.993 123.290 121.223 0.125 0.000 2.282 137 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 137 L C 1.330 178.275 176.870 0.126 0.000 1.075 137 L CA -0.085 54.844 54.840 0.149 0.000 0.839 137 L CB 0.599 42.786 42.059 0.214 0.000 1.219 137 L HN 0.605 nan 8.230 nan 0.000 0.434 138 G N 1.153 110.018 108.800 0.109 0.000 2.714 138 G HA2 0.626 4.586 3.960 -0.000 0.000 0.197 138 G HA3 0.626 4.586 3.960 -0.000 0.000 0.197 138 G C -0.669 174.292 174.900 0.102 0.000 1.449 138 G CA -0.111 45.032 45.100 0.072 0.000 1.065 138 G HN 0.486 nan 8.290 nan 0.000 0.575 139 S N -2.897 112.856 115.700 0.089 0.000 2.578 139 S HA 0.228 4.698 4.470 -0.000 0.000 0.272 139 S C 0.954 175.656 174.600 0.170 0.000 1.145 139 S CA 0.229 58.524 58.200 0.157 0.000 0.835 139 S CB 1.028 64.340 63.200 0.187 0.000 1.104 139 S HN 1.471 nan 8.310 nan 0.000 0.458 140 V N 1.718 121.780 119.914 0.247 0.000 2.568 140 V HA 0.060 4.180 4.120 -0.000 0.000 0.253 140 V C 2.349 178.676 176.094 0.388 0.000 1.072 140 V CA 2.349 64.870 62.300 0.369 0.000 1.084 140 V CB -1.711 30.342 31.823 0.384 0.000 0.676 140 V HN 1.096 nan 8.190 nan 0.000 0.469 141 A N 1.169 124.201 122.820 0.352 0.000 2.070 141 A HA 0.113 4.433 4.320 -0.000 0.000 0.220 141 A C 2.268 179.898 177.584 0.077 0.000 1.159 141 A CA 1.489 53.730 52.037 0.340 0.000 0.656 141 A CB -1.221 18.039 19.000 0.435 0.000 0.800 141 A HN 0.759 nan 8.150 nan 0.000 0.453 142 G N -1.234 107.568 108.800 0.003 0.000 2.598 142 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.215 142 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.215 142 G C 1.445 176.254 174.900 -0.152 0.000 1.131 142 G CA 1.021 46.071 45.100 -0.084 0.000 0.785 142 G HN 0.531 nan 8.290 nan 0.000 0.539 143 K N -1.448 118.809 120.400 -0.240 0.000 2.462 143 K HA 0.181 4.501 4.320 -0.000 0.000 0.201 143 K C -0.587 175.622 176.600 -0.651 0.000 1.268 143 K CA -0.411 55.516 56.287 -0.600 0.000 0.933 143 K CB 0.591 32.506 32.500 -0.975 0.000 1.162 143 K HN 0.290 nan 8.250 nan 0.000 0.527 144 W N 2.957 124.368 121.300 0.185 0.000 2.417 144 W HA 0.370 5.030 4.660 -0.000 0.000 0.315 144 W C -2.466 174.191 176.519 0.230 0.000 1.045 144 W CA -2.288 55.204 57.345 0.246 0.000 1.221 144 W CB 1.075 30.769 29.460 0.390 0.000 1.309 144 W HN -0.067 nan 8.180 nan 0.000 0.453 145 P HA 0.290 nan 4.420 nan 0.000 0.276 145 P C -1.321 176.162 177.300 0.304 0.000 1.244 145 P CA -0.220 62.989 63.100 0.182 0.000 0.801 145 P CB 0.598 32.389 31.700 0.151 0.000 1.006 146 Y N -2.258 118.125 120.300 0.139 0.000 2.687 146 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 146 Y C -3.176 172.771 175.900 0.078 0.000 1.189 146 Y CA -2.999 55.167 58.100 0.110 0.000 1.097 146 Y CB -0.431 38.089 38.460 0.100 0.000 1.342 146 Y HN 0.160 nan 8.280 nan 0.000 0.461 147 P HA 0.255 nan 4.420 nan 0.000 0.262 147 P C 0.829 178.225 177.300 0.161 0.000 1.182 147 P CA 2.134 65.339 63.100 0.176 0.000 0.761 147 P CB 0.683 32.489 31.700 0.176 0.000 0.795 148 G N 2.315 111.150 108.800 0.059 0.000 2.184 148 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 148 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 148 G C 1.407 176.016 174.900 -0.484 0.000 0.975 148 G CA 0.575 45.631 45.100 -0.073 0.000 0.642 148 G HN 0.572 nan 8.290 nan 0.000 0.536 149 S N 0.575 115.969 115.700 -0.509 0.000 2.387 149 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 149 S C 2.099 176.372 174.600 -0.546 0.000 1.026 149 S CA 1.468 59.246 58.200 -0.702 0.000 0.972 149 S CB -0.501 61.968 63.200 -1.219 0.000 0.814 149 S HN 1.058 nan 8.310 nan 0.000 0.477 150 H N 0.228 119.200 119.070 -0.164 0.000 1.453 150 H HA -0.232 4.324 4.556 -0.000 0.000 0.090 150 H C 1.756 176.912 175.328 -0.286 0.000 1.107 150 H CA 2.137 58.069 56.048 -0.195 0.000 1.901 150 H CB -1.585 28.090 29.762 -0.146 0.000 2.257 150 H HN 0.303 nan 8.280 nan 0.000 0.961 151 V N 0.837 120.714 119.914 -0.062 0.000 2.379 151 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 151 V C 2.599 178.610 176.094 -0.138 0.000 1.044 151 V CA 1.979 64.093 62.300 -0.311 0.000 1.036 151 V CB -1.251 30.126 31.823 -0.744 0.000 0.664 151 V HN 0.479 nan 8.190 nan 0.000 0.453 152 Y N 2.043 122.250 120.300 -0.155 0.000 2.081 152 Y HA -0.215 4.335 4.550 -0.000 0.000 0.280 152 Y C 2.351 178.197 175.900 -0.090 0.000 1.163 152 Y CA 1.906 59.945 58.100 -0.101 0.000 1.135 152 Y CB -0.900 37.519 38.460 -0.069 0.000 0.970 152 Y HN 0.202 nan 8.280 nan 0.000 0.498 153 G N -0.860 107.845 108.800 -0.158 0.000 2.418 153 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 153 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 153 G C 1.919 176.707 174.900 -0.186 0.000 1.158 153 G CA 0.761 45.745 45.100 -0.194 0.000 0.771 153 G HN 0.642 nan 8.290 nan 0.000 0.545 154 G N 0.197 108.899 108.800 -0.165 0.000 2.459 154 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 154 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 154 G C 1.811 176.652 174.900 -0.098 0.000 1.183 154 G CA 1.771 46.797 45.100 -0.122 0.000 0.776 154 G HN 0.360 nan 8.290 nan 0.000 0.552 155 T N 0.623 115.081 114.554 -0.160 0.000 2.685 155 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 155 T C 2.414 177.039 174.700 -0.126 0.000 1.034 155 T CA 1.617 63.620 62.100 -0.162 0.000 1.149 155 T CB -0.121 68.612 68.868 -0.224 0.000 0.860 155 T HN 0.128 nan 8.240 nan 0.000 0.449 156 K N 0.955 121.211 120.400 -0.241 0.000 2.296 156 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 156 K C 2.334 178.895 176.600 -0.065 0.000 1.048 156 K CA 0.798 56.981 56.287 -0.172 0.000 0.966 156 K CB -0.606 31.726 32.500 -0.279 0.000 0.754 156 K HN 0.370 nan 8.250 nan 0.000 0.466 157 A N 0.554 123.334 122.820 -0.066 0.000 1.929 157 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 157 A C 2.088 179.666 177.584 -0.010 0.000 1.176 157 A CA 0.815 52.820 52.037 -0.053 0.000 0.628 157 A CB -0.650 18.308 19.000 -0.070 0.000 0.816 157 A HN 0.273 nan 8.150 nan 0.000 0.444 158 F N 0.804 120.702 119.950 -0.087 0.000 2.065 158 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 158 F C 2.231 178.029 175.800 -0.003 0.000 1.112 158 F CA 2.259 60.226 58.000 -0.055 0.000 1.212 158 F CB -0.238 38.706 39.000 -0.094 0.000 0.975 158 F HN 0.044 nan 8.300 nan 0.000 0.476 159 V N 0.611 120.688 119.914 0.271 0.000 2.332 159 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 159 V C 2.375 178.537 176.094 0.113 0.000 1.055 159 V CA 2.320 64.759 62.300 0.232 0.000 1.038 159 V CB -0.804 31.108 31.823 0.148 0.000 0.651 159 V HN 0.500 nan 8.190 nan 0.000 0.450 160 E N -0.192 120.026 120.200 0.029 0.000 2.051 160 E HA -0.322 4.028 4.350 -0.000 0.000 0.192 160 E C 2.257 178.826 176.600 -0.051 0.000 0.991 160 E CA 1.725 58.118 56.400 -0.010 0.000 0.799 160 E CB -0.062 29.615 29.700 -0.039 0.000 0.748 160 E HN 0.556 nan 8.360 nan 0.000 0.449 161 Q N -0.077 119.662 119.800 -0.103 0.000 2.083 161 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 161 Q C 1.835 177.736 176.000 -0.166 0.000 0.969 161 Q CA 1.484 57.198 55.803 -0.147 0.000 0.838 161 Q CB -0.547 28.079 28.738 -0.187 0.000 0.900 161 Q HN 0.395 nan 8.270 nan 0.000 0.436 162 F N 0.190 119.924 119.950 -0.360 0.000 2.126 162 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 162 F C 2.089 177.811 175.800 -0.131 0.000 1.096 162 F CA 1.773 59.593 58.000 -0.300 0.000 1.255 162 F CB -0.575 38.233 39.000 -0.320 0.000 0.997 162 F HN 0.014 nan 8.300 nan 0.000 0.479 163 S N 1.164 116.807 115.700 -0.095 0.000 2.359 163 S HA -0.245 4.225 4.470 -0.000 0.000 0.223 163 S C 2.081 176.564 174.600 -0.195 0.000 1.039 163 S CA 1.996 60.116 58.200 -0.133 0.000 1.042 163 S CB -0.779 62.415 63.200 -0.010 0.000 0.915 163 S HN 0.427 nan 8.310 nan 0.000 0.439 164 L N 1.465 122.597 121.223 -0.151 0.000 2.056 164 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 164 L C 2.227 178.995 176.870 -0.170 0.000 1.078 164 L CA 0.922 55.683 54.840 -0.133 0.000 0.749 164 L CB -0.776 41.224 42.059 -0.099 0.000 0.901 164 L HN 0.219 nan 8.230 nan 0.000 0.433 165 N N 0.272 118.840 118.700 -0.220 0.000 2.120 165 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 165 N C 1.774 177.117 175.510 -0.277 0.000 1.024 165 N CA 1.048 53.961 53.050 -0.227 0.000 0.852 165 N CB -0.418 37.931 38.487 -0.230 0.000 1.003 165 N HN 0.116 nan 8.380 nan 0.000 0.424 166 L N 1.959 122.918 121.223 -0.440 0.000 2.042 166 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 166 L C 2.044 178.781 176.870 -0.222 0.000 1.076 166 L CA 1.557 56.143 54.840 -0.424 0.000 0.749 166 L CB -0.481 41.227 42.059 -0.585 0.000 0.893 166 L HN 0.096 nan 8.230 nan 0.000 0.432 167 R N -1.540 118.852 120.500 -0.180 0.000 2.127 167 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 167 R C 2.214 178.460 176.300 -0.090 0.000 1.134 167 R CA 1.639 57.672 56.100 -0.112 0.000 0.975 167 R CB -1.038 29.206 30.300 -0.093 0.000 0.865 167 R HN 0.450 nan 8.270 nan 0.000 0.447 168 C N 0.525 119.765 119.300 -0.100 0.000 2.448 168 C HA -0.012 4.448 4.460 -0.000 0.000 0.280 168 C C 1.568 176.519 174.990 -0.066 0.000 1.398 168 C CA 0.316 59.289 59.018 -0.075 0.000 1.774 168 C CB -0.562 27.132 27.740 -0.077 0.000 1.888 168 C HN 0.417 nan 8.230 nan 0.000 0.519 169 D N 0.420 120.773 120.400 -0.080 0.000 2.354 169 D HA 0.105 4.744 4.640 -0.000 0.000 0.209 169 D C 1.412 177.685 176.300 -0.045 0.000 1.015 169 D CA 0.634 54.598 54.000 -0.059 0.000 0.867 169 D CB -0.067 40.694 40.800 -0.066 0.000 0.933 169 D HN 0.425 nan 8.370 nan 0.000 0.520 170 L N 1.438 122.631 121.223 -0.051 0.000 2.769 170 L HA 0.137 4.477 4.340 -0.000 0.000 0.240 170 L C 0.520 177.375 176.870 -0.025 0.000 1.163 170 L CA -0.282 54.537 54.840 -0.035 0.000 0.962 170 L CB -0.066 41.968 42.059 -0.041 0.000 1.258 170 L HN -0.049 nan 8.230 nan 0.000 0.513 171 Q N 0.685 120.469 119.800 -0.027 0.000 2.286 171 Q HA 0.115 4.455 4.340 -0.000 0.000 0.290 171 Q C 0.910 176.903 176.000 -0.012 0.000 1.049 171 Q CA 0.903 56.694 55.803 -0.019 0.000 0.923 171 Q CB 0.563 29.289 28.738 -0.020 0.000 1.183 171 Q HN 0.333 nan 8.270 nan 0.000 0.383 172 G N 2.502 111.298 108.800 -0.007 0.000 2.199 172 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.254 172 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.254 172 G C 0.757 175.656 174.900 -0.001 0.000 0.982 172 G CA 0.694 45.791 45.100 -0.004 0.000 0.632 172 G HN 0.892 nan 8.290 nan 0.000 0.529 173 T N -2.492 112.062 114.554 0.000 0.000 3.035 173 T HA 0.416 4.766 4.350 -0.000 0.000 0.259 173 T C 2.632 177.342 174.700 0.016 0.000 1.078 173 T CA 1.948 64.052 62.100 0.007 0.000 1.132 173 T CB 0.163 69.036 68.868 0.008 0.000 0.900 173 T HN 2.230 nan 8.240 nan 0.000 0.480 174 G N 0.808 109.617 108.800 0.014 0.000 2.225 174 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 174 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 174 G C 0.127 175.045 174.900 0.031 0.000 0.988 174 G CA -0.012 45.102 45.100 0.024 0.000 0.625 174 G HN 0.770 nan 8.290 nan 0.000 0.527 175 V N 2.008 121.938 119.914 0.026 0.000 2.572 175 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 175 V C 1.030 177.125 176.094 0.002 0.000 1.039 175 V CA 0.116 62.431 62.300 0.024 0.000 1.055 175 V CB 0.909 32.745 31.823 0.021 0.000 0.969 175 V HN 0.447 nan 8.190 nan 0.000 0.482 176 R N 3.253 123.754 120.500 0.002 0.000 2.604 176 R HA 0.798 5.137 4.340 -0.000 0.000 0.287 176 R C -1.370 174.922 176.300 -0.013 0.000 0.970 176 R CA -0.740 55.352 56.100 -0.014 0.000 0.946 176 R CB 1.961 32.247 30.300 -0.023 0.000 1.127 176 R HN 0.511 nan 8.270 nan 0.000 0.473 177 V N 1.385 121.284 119.914 -0.025 0.000 2.638 177 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 177 V C -0.486 175.600 176.094 -0.013 0.000 1.052 177 V CA -0.755 61.533 62.300 -0.020 0.000 0.885 177 V CB 2.145 33.937 31.823 -0.053 0.000 0.999 177 V HN 0.797 nan 8.190 nan 0.000 0.424 178 T N 3.296 117.857 114.554 0.012 0.000 2.848 178 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 178 T C -0.511 174.215 174.700 0.044 0.000 0.995 178 T CA -0.490 61.625 62.100 0.025 0.000 0.970 178 T CB 1.468 70.359 68.868 0.038 0.000 0.976 178 T HN 0.658 nan 8.240 nan 0.000 0.441 179 N N 2.533 121.258 118.700 0.042 0.000 2.426 179 N HA 0.485 5.225 4.740 -0.000 0.000 0.257 179 N C -1.152 174.399 175.510 0.068 0.000 1.002 179 N CA -0.635 52.449 53.050 0.057 0.000 0.942 179 N CB 0.509 39.021 38.487 0.042 0.000 1.112 179 N HN 0.404 nan 8.380 nan 0.000 0.499 180 L N 2.816 124.086 121.223 0.079 0.000 2.307 180 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 180 L C -0.775 176.148 176.870 0.087 0.000 1.023 180 L CA -0.191 54.697 54.840 0.080 0.000 0.810 180 L CB 1.242 43.344 42.059 0.071 0.000 1.231 180 L HN 0.579 nan 8.230 nan 0.000 0.423 181 E N 6.417 126.671 120.200 0.090 0.000 2.593 181 E HA 0.359 4.709 4.350 -0.000 0.000 0.232 181 E C -2.474 174.197 176.600 0.117 0.000 1.026 181 E CA -1.684 54.784 56.400 0.114 0.000 0.772 181 E CB 0.889 30.661 29.700 0.121 0.000 1.310 181 E HN 0.462 nan 8.360 nan 0.000 0.413 182 P HA 0.176 nan 4.420 nan 0.000 0.281 182 P C 0.200 177.579 177.300 0.131 0.000 1.249 182 P CA -0.227 62.925 63.100 0.086 0.000 0.810 182 P CB 1.384 33.116 31.700 0.054 0.000 1.008 183 G N 1.285 110.130 108.800 0.076 0.000 3.075 183 G HA2 0.342 4.302 3.960 -0.000 0.000 0.156 183 G HA3 0.342 4.302 3.960 -0.000 0.000 0.156 183 G C -0.689 174.237 174.900 0.044 0.000 1.403 183 G CA -0.487 44.642 45.100 0.047 0.000 1.033 183 G HN 0.505 nan 8.290 nan 0.000 0.589 184 L N 0.759 121.970 121.223 -0.021 0.000 2.615 184 L HA 0.306 4.646 4.340 -0.000 0.000 0.271 184 L C -0.134 176.750 176.870 0.024 0.000 1.183 184 L CA -0.324 54.504 54.840 -0.020 0.000 0.933 184 L CB -0.695 41.322 42.059 -0.070 0.000 1.199 184 L HN 0.298 nan 8.230 nan 0.000 0.487 185 C N 3.786 123.126 119.300 0.066 0.000 2.486 185 C HA 0.312 4.772 4.460 -0.000 0.000 0.348 185 C C 1.728 176.751 174.990 0.055 0.000 1.203 185 C CA -0.667 58.420 59.018 0.115 0.000 1.911 185 C CB 1.613 29.520 27.740 0.280 0.000 2.340 185 C HN 0.932 nan 8.230 nan 0.000 0.511 186 E N 1.137 121.373 120.200 0.060 0.000 2.118 186 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 186 E C 1.200 177.799 176.600 -0.003 0.000 0.992 186 E CA 1.173 57.584 56.400 0.018 0.000 0.804 186 E CB 0.035 29.750 29.700 0.024 0.000 0.741 186 E HN 0.639 nan 8.360 nan 0.000 0.458 208 A N -0.007 122.739 122.820 -0.124 0.000 2.267 208 A HA 0.468 4.788 4.320 -0.000 0.000 0.213 208 A C 1.083 178.691 177.584 0.041 0.000 1.192 208 A CA 0.481 52.504 52.037 -0.024 0.000 0.851 208 A CB -0.444 18.524 19.000 -0.054 0.000 0.881 208 A HN 0.932 nan 8.150 nan 0.000 0.494 209 H N -0.309 118.738 119.070 -0.038 0.000 2.496 209 H HA -0.107 4.449 4.556 -0.000 0.000 0.323 209 H C -2.286 173.019 175.328 -0.038 0.000 1.054 209 H CA 0.558 56.585 56.048 -0.035 0.000 1.095 209 H CB -1.561 28.179 29.762 -0.036 0.000 1.595 209 H HN 0.486 nan 8.280 nan 0.000 0.388 210 P HA 0.125 nan 4.420 nan 0.000 0.274 210 P C 0.672 177.981 177.300 0.015 0.000 1.256 210 P CA -0.593 62.508 63.100 0.002 0.000 0.795 210 P CB 1.023 32.715 31.700 -0.014 0.000 1.038 211 I N 1.281 121.857 120.570 0.010 0.000 2.828 211 I HA -0.112 4.058 4.170 -0.000 0.000 0.292 211 I C 1.265 177.408 176.117 0.042 0.000 1.206 211 I CA 0.629 61.934 61.300 0.007 0.000 1.420 211 I CB -0.242 37.752 38.000 -0.010 0.000 1.368 211 I HN 0.169 nan 8.210 nan 0.000 0.556 212 Q N 8.591 128.406 119.800 0.026 0.000 2.260 212 Q HA 0.240 4.580 4.340 -0.000 0.000 0.242 212 Q C -1.619 174.421 176.000 0.067 0.000 0.932 212 Q CA -2.059 53.775 55.803 0.051 0.000 0.891 212 Q CB 0.484 29.238 28.738 0.027 0.000 1.222 212 Q HN 0.313 nan 8.270 nan 0.000 0.453 213 P HA -0.185 nan 4.420 nan 0.000 0.218 213 P C 0.991 178.337 177.300 0.077 0.000 1.149 213 P CA 1.289 64.525 63.100 0.228 0.000 0.817 213 P CB 0.292 32.153 31.700 0.269 0.000 0.785 214 E N -0.010 120.214 120.200 0.041 0.000 2.204 214 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 214 E C 1.002 177.583 176.600 -0.032 0.000 0.990 214 E CA 1.254 57.655 56.400 0.001 0.000 0.821 214 E CB -1.113 28.583 29.700 -0.007 0.000 0.750 214 E HN 0.297 nan 8.360 nan 0.000 0.477 215 D N 1.396 121.768 120.400 -0.047 0.000 2.117 215 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 215 D C 2.155 178.390 176.300 -0.108 0.000 0.982 215 D CA 0.710 54.665 54.000 -0.075 0.000 0.828 215 D CB -0.080 40.674 40.800 -0.078 0.000 0.967 215 D HN 0.191 nan 8.370 nan 0.000 0.464 216 I N 1.772 122.226 120.570 -0.192 0.000 2.163 216 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 216 I C 2.631 178.695 176.117 -0.088 0.000 1.085 216 I CA 0.741 61.875 61.300 -0.276 0.000 1.347 216 I CB -1.431 36.108 38.000 -0.770 0.000 1.044 216 I HN -0.114 nan 8.210 nan 0.000 0.408 217 A N 0.375 123.181 122.820 -0.023 0.000 1.892 217 A HA -0.274 4.045 4.320 -0.000 0.000 0.218 217 A C 2.299 179.911 177.584 0.048 0.000 1.188 217 A CA 2.157 54.232 52.037 0.064 0.000 0.631 217 A CB -0.708 18.324 19.000 0.054 0.000 0.822 217 A HN 0.395 nan 8.150 nan 0.000 0.447 218 E N -0.598 119.598 120.200 -0.007 0.000 2.085 218 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 218 E C 2.189 178.850 176.600 0.103 0.000 0.994 218 E CA 2.003 58.407 56.400 0.006 0.000 0.801 218 E CB -0.493 29.184 29.700 -0.037 0.000 0.743 218 E HN 0.645 nan 8.360 nan 0.000 0.453 219 T N -1.217 113.379 114.554 0.070 0.000 2.942 219 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 219 T C 1.902 176.747 174.700 0.241 0.000 1.062 219 T CA 1.042 63.220 62.100 0.130 0.000 1.139 219 T CB -0.251 68.632 68.868 0.026 0.000 0.883 219 T HN 0.185 nan 8.240 nan 0.000 0.468 220 I N -0.302 120.388 120.570 0.200 0.000 2.353 220 I HA 0.038 4.208 4.170 -0.000 0.000 0.248 220 I C 2.157 178.457 176.117 0.304 0.000 1.119 220 I CA 1.088 62.535 61.300 0.245 0.000 1.417 220 I CB -0.531 37.620 38.000 0.250 0.000 1.078 220 I HN 0.220 nan 8.210 nan 0.000 0.421 221 F N 0.946 120.922 119.950 0.043 0.000 2.134 221 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 221 F C 2.340 178.147 175.800 0.011 0.000 1.097 221 F CA 1.594 59.453 58.000 -0.234 0.000 1.264 221 F CB -0.442 38.254 39.000 -0.507 0.000 1.001 221 F HN 0.102 nan 8.300 nan 0.000 0.479 222 W N 1.372 122.684 121.300 0.021 0.000 2.358 222 W HA -0.067 4.593 4.660 -0.000 0.000 0.303 222 W C 1.052 177.544 176.519 -0.045 0.000 1.208 222 W CA 1.229 58.562 57.345 -0.020 0.000 1.274 222 W CB -0.501 28.978 29.460 0.032 0.000 1.138 222 W HN -0.136 nan 8.180 nan 0.000 0.515 226 Q N 1.904 121.519 119.800 -0.308 0.000 2.315 226 Q HA 0.187 4.526 4.340 -0.000 0.000 0.289 226 Q C -2.159 173.725 176.000 -0.194 0.000 1.044 226 Q CA -0.558 55.035 55.803 -0.349 0.000 0.920 226 Q CB -0.165 28.334 28.738 -0.398 0.000 1.214 226 Q HN 0.095 nan 8.270 nan 0.000 0.392 227 P HA -0.122 nan 4.420 nan 0.000 0.264 227 P C 0.044 177.306 177.300 -0.062 0.000 1.173 227 P CA 0.527 63.600 63.100 -0.046 0.000 0.761 227 P CB 0.490 32.203 31.700 0.021 0.000 0.794 228 A N 3.503 126.349 122.820 0.044 0.000 2.019 228 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 228 A C 1.730 179.335 177.584 0.034 0.000 1.164 228 A CA 1.584 53.642 52.037 0.036 0.000 0.644 228 A CB -1.281 17.755 19.000 0.059 0.000 0.805 228 A HN 0.797 nan 8.150 nan 0.000 0.449 229 H N -1.269 117.783 119.070 -0.030 0.000 2.556 229 H HA 0.319 4.875 4.556 -0.000 0.000 0.268 229 H C 0.035 175.345 175.328 -0.031 0.000 0.996 229 H CA 0.129 56.161 56.048 -0.026 0.000 1.157 229 H CB -0.480 29.269 29.762 -0.022 0.000 1.355 229 H HN 0.367 nan 8.280 nan 0.000 0.597 230 L N 1.404 122.390 121.223 -0.395 0.000 2.346 230 L HA 0.323 4.663 4.340 -0.000 0.000 0.276 230 L C -0.515 176.236 176.870 -0.198 0.000 1.006 230 L CA -0.813 53.810 54.840 -0.362 0.000 0.817 230 L CB 2.087 43.853 42.059 -0.489 0.000 1.272 230 L HN 0.053 nan 8.230 nan 0.000 0.421 231 N N 2.536 121.155 118.700 -0.136 0.000 2.442 231 N HA 0.441 5.181 4.740 -0.000 0.000 0.274 231 N C -0.943 174.522 175.510 -0.075 0.000 1.002 231 N CA -0.469 52.525 53.050 -0.093 0.000 0.910 231 N CB 1.233 39.684 38.487 -0.061 0.000 1.244 231 N HN 0.477 nan 8.380 nan 0.000 0.492 232 I N 3.596 124.123 120.570 -0.071 0.000 2.406 232 I HA 0.045 4.215 4.170 -0.000 0.000 0.293 232 I C 0.853 176.970 176.117 0.000 0.000 1.101 232 I CA -0.410 60.878 61.300 -0.020 0.000 1.334 232 I CB 0.455 38.457 38.000 0.005 0.000 1.421 232 I HN 0.633 nan 8.210 nan 0.000 0.513 233 N N 3.664 122.366 118.700 0.003 0.000 2.084 233 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 233 N C 0.388 175.907 175.510 0.016 0.000 1.030 233 N CA 0.990 54.039 53.050 -0.001 0.000 0.849 233 N CB 0.083 38.566 38.487 -0.007 0.000 1.012 233 N HN 0.726 nan 8.380 nan 0.000 0.423 234 S N -1.373 114.350 115.700 0.038 0.000 2.565 234 S HA 0.614 5.084 4.470 -0.000 0.000 0.269 234 S C -1.238 173.411 174.600 0.081 0.000 1.153 234 S CA -1.025 57.208 58.200 0.055 0.000 0.835 234 S CB 1.962 65.186 63.200 0.041 0.000 1.122 234 S HN 0.095 nan 8.310 nan 0.000 0.462 235 L N 1.143 122.421 121.223 0.092 0.000 2.596 235 L HA 0.555 4.895 4.340 -0.000 0.000 0.265 235 L C -1.062 175.868 176.870 0.099 0.000 0.962 235 L CA -0.145 54.758 54.840 0.104 0.000 0.891 235 L CB 1.560 43.694 42.059 0.126 0.000 1.248 235 L HN 1.003 nan 8.230 nan 0.000 0.410 236 E N 5.366 125.636 120.200 0.117 0.000 2.175 236 E HA 0.541 4.891 4.350 -0.000 0.000 0.278 236 E C -1.473 175.195 176.600 0.113 0.000 0.969 236 E CA -0.446 56.040 56.400 0.142 0.000 0.796 236 E CB 2.119 31.956 29.700 0.227 0.000 1.104 236 E HN 0.659 nan 8.360 nan 0.000 0.395 240 V N 1.714 121.589 119.914 -0.065 0.000 2.568 240 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 240 V C 2.117 178.162 176.094 -0.081 0.000 1.072 240 V CA 3.100 65.358 62.300 -0.071 0.000 1.084 240 V CB -0.391 31.399 31.823 -0.055 0.000 0.676 240 V HN 0.841 nan 8.190 nan 0.000 0.469 241 S N -1.165 114.494 115.700 -0.068 0.000 2.474 241 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 241 S C 1.080 175.610 174.600 -0.117 0.000 0.997 241 S CA 0.636 58.795 58.200 -0.067 0.000 0.949 241 S CB -0.240 62.942 63.200 -0.031 0.000 0.766 241 S HN 0.775 nan 8.310 nan 0.000 0.517 242 Q N 1.297 120.997 119.800 -0.167 0.000 2.271 242 Q HA 0.531 4.871 4.340 -0.000 0.000 0.258 242 Q C -0.457 175.300 176.000 -0.406 0.000 0.936 242 Q CA -0.418 55.226 55.803 -0.264 0.000 0.909 242 Q CB 1.339 29.916 28.738 -0.269 0.000 1.253 242 Q HN 0.560 nan 8.270 nan 0.000 0.440 243 S N 2.627 118.039 115.700 -0.479 0.000 3.144 243 S HA 0.587 5.057 4.470 -0.000 0.000 0.325 243 S C -1.183 172.974 174.600 -0.739 0.000 1.161 243 S CA -0.929 56.863 58.200 -0.681 0.000 0.920 243 S CB 0.865 63.930 63.200 -0.225 0.000 1.340 243 S HN 0.640 nan 8.310 nan 0.000 0.681 244 W N 0.307 121.457 121.300 -0.250 0.000 2.478 244 W HA 0.647 5.307 4.660 -0.000 0.000 0.318 244 W C 0.707 177.093 176.519 -0.222 0.000 1.062 244 W CA -0.531 56.640 57.345 -0.289 0.000 1.210 244 W CB 1.862 31.068 29.460 -0.423 0.000 1.325 244 W HN 0.972 nan 8.180 nan 0.000 0.496 245 A N 2.432 125.245 122.820 -0.011 0.000 2.132 245 A HA 0.393 4.713 4.320 -0.000 0.000 0.213 245 A C 1.336 178.867 177.584 -0.087 0.000 1.154 245 A CA 1.421 53.432 52.037 -0.042 0.000 0.753 245 A CB -0.415 18.563 19.000 -0.037 0.000 0.826 245 A HN 1.067 nan 8.150 nan 0.000 0.469 246 G N -1.084 107.609 108.800 -0.179 0.000 2.520 246 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.248 246 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.248 246 G C -0.165 174.458 174.900 -0.462 0.000 1.161 246 G CA -0.069 44.729 45.100 -0.504 0.000 0.946 246 G HN 0.582 nan 8.290 nan 0.000 0.565 247 F N 1.621 121.614 119.950 0.072 0.000 2.470 247 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 247 F C 0.829 176.671 175.800 0.070 0.000 1.072 247 F CA -0.225 57.820 58.000 0.075 0.000 0.989 247 F CB 2.207 41.245 39.000 0.063 0.000 1.193 247 F HN 0.804 nan 8.300 nan 0.000 0.481 248 A N 2.770 125.758 122.820 0.279 0.000 2.330 248 A HA 0.804 5.123 4.320 -0.000 0.000 0.327 248 A C -1.081 176.607 177.584 0.174 0.000 1.155 248 A CA -0.614 51.535 52.037 0.187 0.000 0.803 248 A CB 0.652 19.748 19.000 0.161 0.000 1.208 248 A HN 0.547 nan 8.150 nan 0.000 0.477 249 I N 3.178 123.830 120.570 0.135 0.000 2.389 249 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 249 I C 0.611 176.798 176.117 0.116 0.000 0.999 249 I CA -0.254 61.115 61.300 0.114 0.000 1.129 249 I CB 0.827 38.874 38.000 0.079 0.000 1.288 249 I HN 0.833 nan 8.210 nan 0.000 0.444 250 H N 0.000 119.100 119.070 0.049 0.000 2.539 250 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 250 H CA 0.000 56.074 56.048 0.043 0.000 1.023 250 H CB 0.000 29.787 29.762 0.042 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496