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 2zhx_1_G DATA FIRST_RESID 3 DATA SEQUENCE ARPLSELVER GWAAALEPVA DQVAHMGQFL RAEIAAGRRY LPAGSNVLRA DATA SEQUENCE FTFPFDNVRV LIVGQDPYPT PGHAVGLSFS VAPDVRPWPR SLANIFDEYT DATA SEQUENCE ADLGYPLPSN GDLTPWAQRG VLLLNRVLTV RPSNPASHRG KGWEAVTECA DATA SEQUENCE IRALAARAAP LVAILWGRDA STLKPMLAAG NCVAIESPHP SPLSASRGFF DATA SEQUENCE GSRPFSRANE LLVGMGAEPI DWRLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.599 177.584 0.025 0.000 1.274 3 A CA 0.000 52.052 52.037 0.026 0.000 0.836 3 A CB 0.000 19.014 19.000 0.023 0.000 0.831 4 R N -0.725 119.787 120.500 0.020 0.000 2.428 4 R HA 0.254 4.594 4.340 0.000 0.000 0.193 4 R C -2.124 174.185 176.300 0.015 0.000 0.852 4 R CA 0.391 56.502 56.100 0.018 0.000 1.055 4 R CB 0.196 30.505 30.300 0.014 0.000 1.343 4 R HN 0.620 nan 8.270 nan 0.000 0.655 5 P HA 0.072 nan 4.420 nan 0.000 0.282 5 P C 0.587 177.893 177.300 0.010 0.000 1.274 5 P CA 0.190 63.295 63.100 0.009 0.000 0.770 5 P CB 1.110 32.814 31.700 0.007 0.000 0.867 6 L N 2.457 123.683 121.223 0.006 0.000 2.064 6 L HA -0.302 4.038 4.340 0.000 0.000 0.216 6 L C 2.401 179.276 176.870 0.007 0.000 1.077 6 L CA 2.443 57.284 54.840 0.003 0.000 0.766 6 L CB -0.653 41.398 42.059 -0.013 0.000 0.890 6 L HN 0.464 nan 8.230 nan 0.000 0.435 7 S N -1.416 114.288 115.700 0.007 0.000 2.440 7 S HA -0.289 4.181 4.470 0.000 0.000 0.240 7 S C 1.684 176.295 174.600 0.018 0.000 1.014 7 S CA 1.654 59.862 58.200 0.013 0.000 0.980 7 S CB -0.344 62.862 63.200 0.009 0.000 0.775 7 S HN 0.566 nan 8.310 nan 0.000 0.499 8 E N 0.482 120.692 120.200 0.016 0.000 2.385 8 E HA 0.163 4.514 4.350 0.000 0.000 0.194 8 E C 1.677 178.290 176.600 0.020 0.000 1.013 8 E CA 0.165 56.575 56.400 0.017 0.000 0.866 8 E CB 0.013 29.722 29.700 0.016 0.000 0.832 8 E HN 0.576 nan 8.360 nan 0.000 0.500 9 L N 0.222 121.459 121.223 0.024 0.000 2.298 9 L HA 0.123 4.463 4.340 0.000 0.000 0.209 9 L C 1.071 177.959 176.870 0.031 0.000 1.084 9 L CA 0.087 54.945 54.840 0.030 0.000 0.816 9 L CB 0.512 42.594 42.059 0.038 0.000 0.967 9 L HN 0.024 nan 8.230 nan 0.000 0.460 10 V N -3.695 116.240 119.914 0.035 0.000 3.084 10 V HA 0.302 4.422 4.120 0.000 0.000 0.311 10 V C 0.669 176.822 176.094 0.098 0.000 1.311 10 V CA -0.517 61.817 62.300 0.057 0.000 1.062 10 V CB 1.486 33.332 31.823 0.038 0.000 1.113 10 V HN 0.209 nan 8.190 nan 0.000 0.468 11 E N 0.866 121.181 120.200 0.193 0.000 2.478 11 E HA 0.041 4.392 4.350 0.000 0.000 0.198 11 E C 0.757 177.464 176.600 0.177 0.000 1.046 11 E CA 0.810 57.337 56.400 0.211 0.000 0.870 11 E CB -0.240 29.671 29.700 0.351 0.000 0.818 11 E HN 1.046 nan 8.360 nan 0.000 0.527 12 R N -2.232 118.361 120.500 0.155 0.000 1.403 12 R HA -0.189 4.151 4.340 0.000 0.000 0.455 12 R C 0.842 177.190 176.300 0.080 0.000 1.336 12 R CA 0.815 56.966 56.100 0.085 0.000 1.354 12 R CB -1.475 28.858 30.300 0.055 0.000 3.536 12 R HN 0.700 nan 8.270 nan 0.000 0.519 13 G N 1.643 110.431 108.800 -0.020 0.000 2.674 13 G HA2 -0.399 3.562 3.960 0.000 0.000 0.236 13 G HA3 -0.399 3.562 3.960 0.000 0.000 0.236 13 G C 0.838 175.477 174.900 -0.435 0.000 1.178 13 G CA 0.865 45.903 45.100 -0.104 0.000 0.721 13 G HN 0.734 nan 8.290 nan 0.000 0.515 14 W N 1.387 122.578 121.300 -0.181 0.000 2.418 14 W HA 0.356 5.016 4.660 0.000 0.000 0.292 14 W C 3.011 179.348 176.519 -0.303 0.000 1.213 14 W CA 1.696 58.860 57.345 -0.301 0.000 1.283 14 W CB -0.249 29.180 29.460 -0.052 0.000 1.119 14 W HN 0.569 nan 8.180 nan 0.000 0.542 15 A N 0.955 123.802 122.820 0.044 0.000 1.852 15 A HA -0.262 4.058 4.320 0.000 0.000 0.217 15 A C 2.057 179.589 177.584 -0.086 0.000 1.215 15 A CA 3.027 55.054 52.037 -0.017 0.000 0.641 15 A CB -1.577 17.421 19.000 -0.004 0.000 0.838 15 A HN 0.239 nan 8.150 nan 0.000 0.450 16 A N -0.470 122.277 122.820 -0.123 0.000 1.884 16 A HA -0.009 4.311 4.320 0.000 0.000 0.219 16 A C 2.596 180.050 177.584 -0.217 0.000 1.197 16 A CA 3.195 55.141 52.037 -0.151 0.000 0.637 16 A CB -1.399 17.512 19.000 -0.148 0.000 0.827 16 A HN 1.449 nan 8.150 nan 0.000 0.450 17 A N -0.524 122.050 122.820 -0.410 0.000 1.884 17 A HA -0.147 4.173 4.320 0.000 0.000 0.219 17 A C 2.005 179.473 177.584 -0.194 0.000 1.197 17 A CA 1.864 53.619 52.037 -0.469 0.000 0.637 17 A CB -0.683 17.723 19.000 -0.991 0.000 0.827 17 A HN 0.556 nan 8.150 nan 0.000 0.450 18 L N -0.915 120.227 121.223 -0.135 0.000 2.592 18 L HA 0.136 4.476 4.340 0.000 0.000 0.227 18 L C 2.685 179.513 176.870 -0.071 0.000 1.127 18 L CA 0.543 55.327 54.840 -0.093 0.000 0.884 18 L CB -0.761 41.207 42.059 -0.151 0.000 1.065 18 L HN 0.603 nan 8.230 nan 0.000 0.457 19 E N 1.512 121.668 120.200 -0.073 0.000 2.065 19 E HA -0.248 4.102 4.350 0.000 0.000 0.201 19 E C 0.001 176.579 176.600 -0.037 0.000 1.016 19 E CA 1.935 58.304 56.400 -0.051 0.000 0.818 19 E CB -2.455 27.214 29.700 -0.052 0.000 0.749 19 E HN 0.386 nan 8.360 nan 0.000 0.453 20 P HA -0.123 nan 4.420 nan 0.000 0.219 20 P C 1.182 178.471 177.300 -0.018 0.000 1.144 20 P CA 1.952 65.038 63.100 -0.023 0.000 0.806 20 P CB -0.032 31.657 31.700 -0.018 0.000 0.771 21 V N -6.001 113.902 119.914 -0.018 0.000 3.214 21 V HA 0.519 4.639 4.120 0.000 0.000 0.330 21 V C 1.772 177.861 176.094 -0.009 0.000 1.403 21 V CA 0.293 62.588 62.300 -0.009 0.000 1.143 21 V CB -0.708 31.121 31.823 0.010 0.000 1.098 21 V HN -0.054 nan 8.190 nan 0.000 0.463 22 A N 1.099 123.910 122.820 -0.016 0.000 1.892 22 A HA -0.235 4.085 4.320 0.000 0.000 0.218 22 A C 1.928 179.510 177.584 -0.003 0.000 1.188 22 A CA 2.480 54.511 52.037 -0.010 0.000 0.631 22 A CB -0.644 18.348 19.000 -0.014 0.000 0.822 22 A HN 0.560 nan 8.150 nan 0.000 0.447 23 D N -1.111 119.284 120.400 -0.008 0.000 2.178 23 D HA -0.118 4.522 4.640 0.000 0.000 0.202 23 D C 2.043 178.344 176.300 0.001 0.000 0.974 23 D CA 1.052 55.048 54.000 -0.006 0.000 0.841 23 D CB -0.161 40.625 40.800 -0.022 0.000 0.953 23 D HN 0.360 nan 8.370 nan 0.000 0.478 24 Q N 0.686 120.479 119.800 -0.012 0.000 2.137 24 Q HA -0.057 4.284 4.340 0.000 0.000 0.198 24 Q C 2.250 178.240 176.000 -0.016 0.000 0.960 24 Q CA 0.359 56.152 55.803 -0.017 0.000 0.847 24 Q CB -0.304 28.420 28.738 -0.024 0.000 0.915 24 Q HN 0.235 nan 8.270 nan 0.000 0.448 25 V N 0.533 120.448 119.914 0.002 0.000 2.323 25 V HA -0.129 3.992 4.120 0.000 0.000 0.244 25 V C 2.099 178.186 176.094 -0.013 0.000 1.041 25 V CA 1.985 64.290 62.300 0.009 0.000 1.025 25 V CB -0.747 31.124 31.823 0.080 0.000 0.656 25 V HN 0.302 nan 8.190 nan 0.000 0.451 26 A N -0.293 122.533 122.820 0.011 0.000 1.917 26 A HA -0.369 3.951 4.320 0.000 0.000 0.219 26 A C 2.114 179.702 177.584 0.006 0.000 1.182 26 A CA 2.653 54.698 52.037 0.012 0.000 0.633 26 A CB -1.290 17.721 19.000 0.020 0.000 0.819 26 A HN 0.957 nan 8.150 nan 0.000 0.448 27 H N -0.994 118.028 119.070 -0.080 0.000 2.421 27 H HA -0.088 4.468 4.556 0.000 0.000 0.298 27 H C 1.848 177.106 175.328 -0.116 0.000 1.087 27 H CA 2.029 58.022 56.048 -0.092 0.000 1.330 27 H CB -0.130 29.563 29.762 -0.115 0.000 1.388 27 H HN 0.331 nan 8.280 nan 0.000 0.526 28 M N -0.038 119.389 119.600 -0.289 0.000 2.229 28 M HA 0.002 4.482 4.480 0.000 0.000 0.264 28 M C 2.524 178.704 176.300 -0.200 0.000 1.063 28 M CA 1.116 56.153 55.300 -0.437 0.000 1.114 28 M CB -1.357 30.691 32.600 -0.921 0.000 1.387 28 M HN 0.507 nan 8.290 nan 0.000 0.420 29 G N 0.400 109.128 108.800 -0.120 0.000 2.587 29 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 29 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 29 G C 1.552 176.410 174.900 -0.070 0.000 1.240 29 G CA 2.322 47.392 45.100 -0.050 0.000 0.794 29 G HN 0.518 nan 8.290 nan 0.000 0.580 30 Q N 0.069 119.816 119.800 -0.088 0.000 2.112 30 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 30 Q C 2.342 178.282 176.000 -0.100 0.000 0.987 30 Q CA 1.986 57.739 55.803 -0.083 0.000 0.858 30 Q CB -0.981 27.717 28.738 -0.068 0.000 0.905 30 Q HN 0.728 nan 8.270 nan 0.000 0.420 31 F N 0.470 120.216 119.950 -0.340 0.000 2.069 31 F HA -0.176 4.351 4.527 0.000 0.000 0.298 31 F C 2.100 177.810 175.800 -0.150 0.000 1.113 31 F CA 1.966 59.780 58.000 -0.311 0.000 1.214 31 F CB -0.082 38.638 39.000 -0.467 0.000 0.978 31 F HN 0.270 nan 8.300 nan 0.000 0.474 32 L N 0.199 121.174 121.223 -0.412 0.000 2.017 32 L HA -0.204 4.136 4.340 0.000 0.000 0.208 32 L C 2.720 179.528 176.870 -0.104 0.000 1.073 32 L CA 1.572 56.207 54.840 -0.342 0.000 0.745 32 L CB -0.750 41.198 42.059 -0.186 0.000 0.894 32 L HN 0.103 nan 8.230 nan 0.000 0.432 33 R N -0.119 120.349 120.500 -0.054 0.000 2.096 33 R HA -0.141 4.199 4.340 0.000 0.000 0.235 33 R C 2.404 178.670 176.300 -0.056 0.000 1.127 33 R CA 1.289 57.379 56.100 -0.017 0.000 0.968 33 R CB -0.449 29.847 30.300 -0.006 0.000 0.861 33 R HN 0.367 nan 8.270 nan 0.000 0.440 34 A N 1.202 123.964 122.820 -0.097 0.000 1.933 34 A HA -0.162 4.158 4.320 0.000 0.000 0.218 34 A C 1.887 179.406 177.584 -0.109 0.000 1.175 34 A CA 1.172 53.158 52.037 -0.086 0.000 0.628 34 A CB -0.204 18.756 19.000 -0.068 0.000 0.814 34 A HN 0.188 nan 8.150 nan 0.000 0.444 35 E N 0.087 120.169 120.200 -0.196 0.000 2.031 35 E HA -0.180 4.170 4.350 0.000 0.000 0.193 35 E C 2.026 178.578 176.600 -0.081 0.000 0.994 35 E CA 1.361 57.658 56.400 -0.170 0.000 0.800 35 E CB -0.409 29.132 29.700 -0.265 0.000 0.752 35 E HN 0.733 nan 8.360 nan 0.000 0.447 36 I N 1.145 121.677 120.570 -0.064 0.000 2.163 36 I HA -0.275 3.895 4.170 0.000 0.000 0.243 36 I C 2.587 178.673 176.117 -0.051 0.000 1.085 36 I CA 1.117 62.378 61.300 -0.065 0.000 1.347 36 I CB -0.446 37.516 38.000 -0.064 0.000 1.044 36 I HN 0.007 nan 8.210 nan 0.000 0.408 37 A N 0.864 123.658 122.820 -0.044 0.000 1.940 37 A HA -0.175 4.145 4.320 0.000 0.000 0.219 37 A C 2.538 180.105 177.584 -0.029 0.000 1.176 37 A CA 1.849 53.867 52.037 -0.033 0.000 0.631 37 A CB -0.789 18.194 19.000 -0.028 0.000 0.814 37 A HN 0.453 nan 8.150 nan 0.000 0.446 38 A N -2.118 120.683 122.820 -0.033 0.000 2.019 38 A HA 0.287 4.607 4.320 0.000 0.000 0.219 38 A C 2.079 179.651 177.584 -0.020 0.000 1.164 38 A CA 1.919 53.942 52.037 -0.023 0.000 0.644 38 A CB -0.757 18.229 19.000 -0.024 0.000 0.805 38 A HN 1.879 nan 8.150 nan 0.000 0.449 39 G N -1.487 107.297 108.800 -0.027 0.000 2.255 39 G HA2 -0.175 3.785 3.960 0.000 0.000 0.196 39 G HA3 -0.175 3.785 3.960 0.000 0.000 0.196 39 G C 0.289 175.172 174.900 -0.028 0.000 0.998 39 G CA 0.018 45.103 45.100 -0.026 0.000 0.656 39 G HN 0.996 nan 8.290 nan 0.000 0.490 40 R N 0.558 121.043 120.500 -0.025 0.000 2.540 40 R HA 0.799 5.139 4.340 0.000 0.000 0.287 40 R C 0.295 176.573 176.300 -0.036 0.000 0.980 40 R CA -0.877 55.214 56.100 -0.016 0.000 0.966 40 R CB 1.125 31.434 30.300 0.015 0.000 1.106 40 R HN 0.443 nan 8.270 nan 0.000 0.480 41 R N 1.086 121.557 120.500 -0.048 0.000 2.828 41 R HA 0.387 4.727 4.340 0.000 0.000 0.264 41 R C -0.917 175.362 176.300 -0.035 0.000 1.022 41 R CA -1.020 55.000 56.100 -0.133 0.000 1.021 41 R CB 0.646 30.826 30.300 -0.200 0.000 1.163 41 R HN 0.712 nan 8.270 nan 0.000 0.494 42 Y N -0.957 119.354 120.300 0.019 0.000 2.457 42 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 42 Y C 0.505 176.395 175.900 -0.018 0.000 1.119 42 Y CA -1.480 56.626 58.100 0.011 0.000 1.143 42 Y CB 0.867 39.374 38.460 0.079 0.000 1.230 42 Y HN 0.498 nan 8.280 nan 0.000 0.469 43 L N 2.570 123.897 121.223 0.174 0.000 2.221 43 L HA 0.300 4.640 4.340 0.000 0.000 0.202 43 L C -0.994 175.955 176.870 0.133 0.000 1.074 43 L CA 0.575 55.469 54.840 0.090 0.000 0.795 43 L CB -1.396 40.681 42.059 0.031 0.000 0.960 43 L HN 0.584 nan 8.230 nan 0.000 0.458 44 P HA -0.113 nan 4.420 nan 0.000 0.218 44 P C -0.473 176.902 177.300 0.126 0.000 1.152 44 P CA 1.740 64.889 63.100 0.082 0.000 0.857 44 P CB -0.129 31.568 31.700 -0.005 0.000 0.787 45 A N -3.288 119.687 122.820 0.260 0.000 2.435 45 A HA 0.225 4.545 4.320 0.000 0.000 0.686 45 A C 1.282 179.014 177.584 0.246 0.000 0.138 45 A CA -0.231 51.940 52.037 0.223 0.000 0.025 45 A CB -1.874 17.186 19.000 0.100 0.000 3.973 45 A HN 0.338 nan 8.150 nan 0.000 0.548 46 G N 1.933 110.921 108.800 0.313 0.000 2.853 46 G HA2 -0.306 3.654 3.960 0.000 0.000 0.234 46 G HA3 -0.306 3.654 3.960 0.000 0.000 0.234 46 G C 1.731 176.710 174.900 0.133 0.000 1.198 46 G CA 1.952 47.202 45.100 0.251 0.000 0.767 46 G HN 2.097 nan 8.290 nan 0.000 0.657 47 S N 0.865 116.619 115.700 0.090 0.000 2.555 47 S HA -0.016 4.454 4.470 0.000 0.000 0.230 47 S C 1.821 176.440 174.600 0.032 0.000 0.978 47 S CA 0.988 59.219 58.200 0.052 0.000 0.934 47 S CB -0.074 63.149 63.200 0.038 0.000 0.766 47 S HN 0.446 nan 8.310 nan 0.000 0.533 48 N N 0.624 119.347 118.700 0.038 0.000 2.282 48 N HA 0.182 4.922 4.740 0.000 0.000 0.185 48 N C 1.454 176.941 175.510 -0.038 0.000 1.099 48 N CA 0.112 53.166 53.050 0.007 0.000 0.878 48 N CB -0.208 38.292 38.487 0.021 0.000 0.993 48 N HN 0.134 nan 8.380 nan 0.000 0.481 49 V N 1.215 121.110 119.914 -0.031 0.000 2.250 49 V HA -0.189 3.931 4.120 0.000 0.000 0.250 49 V C 1.563 177.554 176.094 -0.171 0.000 1.060 49 V CA 1.556 63.789 62.300 -0.111 0.000 1.030 49 V CB -0.327 31.462 31.823 -0.057 0.000 0.643 49 V HN 0.282 nan 8.190 nan 0.000 0.445 50 L N -0.325 120.858 121.223 -0.066 0.000 2.872 50 L HA 0.252 4.592 4.340 0.000 0.000 0.245 50 L C 2.095 178.915 176.870 -0.082 0.000 1.211 50 L CA 0.007 54.837 54.840 -0.016 0.000 1.013 50 L CB -0.448 41.718 42.059 0.179 0.000 1.326 50 L HN 0.231 nan 8.230 nan 0.000 0.525 51 R N 1.799 122.232 120.500 -0.113 0.000 2.103 51 R HA -0.229 4.111 4.340 0.000 0.000 0.242 51 R C 2.278 178.523 176.300 -0.091 0.000 1.142 51 R CA 1.863 57.916 56.100 -0.079 0.000 0.960 51 R CB -0.132 30.158 30.300 -0.018 0.000 0.858 51 R HN 0.391 nan 8.270 nan 0.000 0.439 52 A N 0.334 123.000 122.820 -0.257 0.000 1.986 52 A HA -0.155 4.165 4.320 0.000 0.000 0.220 52 A C 1.638 178.960 177.584 -0.437 0.000 1.171 52 A CA 1.330 53.162 52.037 -0.342 0.000 0.640 52 A CB -0.694 17.929 19.000 -0.629 0.000 0.811 52 A HN 0.490 nan 8.150 nan 0.000 0.451 53 F N -0.277 119.451 119.950 -0.369 0.000 2.693 53 F HA 0.076 4.603 4.527 0.000 0.000 0.303 53 F C 1.800 177.388 175.800 -0.353 0.000 1.143 53 F CA 0.477 58.026 58.000 -0.751 0.000 1.389 53 F CB 0.002 38.489 39.000 -0.856 0.000 1.060 53 F HN 0.053 nan 8.300 nan 0.000 0.535 54 T N -0.726 113.772 114.554 -0.093 0.000 3.051 54 T HA 0.073 4.423 4.350 0.000 0.000 0.255 54 T C 0.390 174.934 174.700 -0.260 0.000 1.085 54 T CA 0.392 62.357 62.100 -0.225 0.000 1.109 54 T CB -0.145 68.457 68.868 -0.443 0.000 0.921 54 T HN -0.088 nan 8.240 nan 0.000 0.488 55 F N 1.702 121.757 119.950 0.176 0.000 2.375 55 F HA 0.393 4.920 4.527 0.000 0.000 0.333 55 F C -2.268 173.774 175.800 0.403 0.000 1.104 55 F CA -3.107 55.028 58.000 0.225 0.000 1.149 55 F CB -0.071 39.029 39.000 0.167 0.000 1.190 55 F HN -0.236 nan 8.300 nan 0.000 0.533 56 P HA -0.115 nan 4.420 nan 0.000 0.262 56 P C 0.432 177.933 177.300 0.335 0.000 1.182 56 P CA 0.384 63.695 63.100 0.352 0.000 0.761 56 P CB 0.206 32.029 31.700 0.205 0.000 0.795 57 F N 5.039 124.955 119.950 -0.057 0.000 2.146 57 F HA -0.187 4.340 4.527 0.000 0.000 0.298 57 F C 1.758 177.368 175.800 -0.317 0.000 1.096 57 F CA 1.906 59.520 58.000 -0.643 0.000 1.275 57 F CB -0.321 38.014 39.000 -1.108 0.000 1.008 57 F HN 0.325 nan 8.300 nan 0.000 0.480 58 D N -0.845 119.403 120.400 -0.252 0.000 2.312 58 D HA -0.214 4.426 4.640 0.000 0.000 0.211 58 D C 1.502 177.674 176.300 -0.213 0.000 0.964 58 D CA 0.935 54.760 54.000 -0.292 0.000 0.877 58 D CB -1.196 39.550 40.800 -0.089 0.000 0.924 58 D HN 0.519 nan 8.370 nan 0.000 0.515 59 N N 0.384 119.015 118.700 -0.114 0.000 2.373 59 N HA -0.016 4.724 4.740 0.000 0.000 0.181 59 N C -0.018 175.449 175.510 -0.072 0.000 1.082 59 N CA -0.110 52.906 53.050 -0.057 0.000 0.885 59 N CB 0.741 39.241 38.487 0.022 0.000 0.977 59 N HN -0.092 nan 8.380 nan 0.000 0.462 60 V N 1.800 121.656 119.914 -0.096 0.000 2.599 60 V HA 0.012 4.132 4.120 0.000 0.000 0.300 60 V C 1.068 177.100 176.094 -0.105 0.000 1.034 60 V CA 0.648 62.912 62.300 -0.059 0.000 1.115 60 V CB 1.111 32.929 31.823 -0.007 0.000 0.934 60 V HN 0.280 nan 8.190 nan 0.000 0.485 61 R N 2.548 122.998 120.500 -0.084 0.000 2.517 61 R HA 0.366 4.706 4.340 0.000 0.000 0.265 61 R C -0.784 175.481 176.300 -0.059 0.000 0.921 61 R CA 0.023 56.073 56.100 -0.084 0.000 1.054 61 R CB 1.339 31.582 30.300 -0.096 0.000 1.340 61 R HN 0.540 nan 8.270 nan 0.000 0.551 62 V N 1.977 121.862 119.914 -0.049 0.000 2.623 62 V HA 0.308 4.428 4.120 0.000 0.000 0.304 62 V C -1.321 174.782 176.094 0.015 0.000 1.054 62 V CA -0.975 61.319 62.300 -0.010 0.000 0.882 62 V CB 2.164 33.996 31.823 0.015 0.000 1.002 62 V HN -0.006 nan 8.190 nan 0.000 0.424 63 L N 6.735 127.963 121.223 0.009 0.000 2.272 63 L HA 0.651 4.991 4.340 0.000 0.000 0.289 63 L C -0.534 176.310 176.870 -0.043 0.000 1.032 63 L CA 0.314 55.164 54.840 0.018 0.000 0.810 63 L CB 0.930 43.010 42.059 0.035 0.000 1.205 63 L HN 0.593 nan 8.230 nan 0.000 0.422 64 I N 6.997 127.550 120.570 -0.027 0.000 2.503 64 I HA 0.205 4.375 4.170 0.000 0.000 0.277 64 I C -0.225 175.891 176.117 -0.002 0.000 1.078 64 I CA -0.783 60.445 61.300 -0.119 0.000 1.184 64 I CB 1.427 39.369 38.000 -0.098 0.000 1.353 64 I HN 0.464 nan 8.210 nan 0.000 0.490 65 V N 5.522 125.416 119.914 -0.034 0.000 2.572 65 V HA 0.656 4.776 4.120 0.000 0.000 0.291 65 V C 0.578 176.713 176.094 0.068 0.000 1.039 65 V CA 0.428 62.731 62.300 0.005 0.000 1.055 65 V CB 0.787 32.612 31.823 0.004 0.000 0.969 65 V HN 0.683 nan 8.190 nan 0.000 0.482 66 G N 4.349 113.112 108.800 -0.061 0.000 2.971 66 G HA2 0.501 4.461 3.960 0.000 0.000 0.235 66 G HA3 0.501 4.461 3.960 0.000 0.000 0.235 66 G C -0.338 174.461 174.900 -0.168 0.000 1.351 66 G CA -0.270 44.688 45.100 -0.235 0.000 1.039 66 G HN 0.731 nan 8.290 nan 0.000 0.563 67 Q N -1.065 118.599 119.800 -0.227 0.000 2.875 67 Q HA 0.209 4.549 4.340 0.000 0.000 0.285 67 Q C -0.099 175.798 176.000 -0.171 0.000 1.123 67 Q CA -0.150 55.568 55.803 -0.142 0.000 0.476 67 Q CB 0.228 28.907 28.738 -0.098 0.000 4.981 67 Q HN 0.696 nan 8.270 nan 0.000 0.362 68 D N 0.432 120.731 120.400 -0.168 0.000 2.442 68 D HA 0.352 4.993 4.640 0.000 0.000 0.254 68 D C -2.546 173.604 176.300 -0.249 0.000 1.069 68 D CA -1.825 52.073 54.000 -0.170 0.000 1.017 68 D CB 0.815 41.567 40.800 -0.080 0.000 1.172 68 D HN -0.084 nan 8.370 nan 0.000 0.561 69 P HA 0.089 nan 4.420 nan 0.000 0.272 69 P C -0.575 176.624 177.300 -0.167 0.000 1.230 69 P CA -0.147 62.804 63.100 -0.249 0.000 0.788 69 P CB 0.037 31.643 31.700 -0.156 0.000 0.949 70 Y N 1.702 121.974 120.300 -0.047 0.000 2.805 70 Y HA -0.018 4.532 4.550 0.000 0.000 0.337 70 Y C -0.771 175.113 175.900 -0.027 0.000 1.252 70 Y CA -0.861 57.235 58.100 -0.007 0.000 1.515 70 Y CB -0.730 37.773 38.460 0.072 0.000 1.305 70 Y HN 0.438 nan 8.280 nan 0.000 0.600 71 P HA -0.048 nan 4.420 nan 0.000 0.230 71 P C 0.419 177.710 177.300 -0.014 0.000 1.168 71 P CA 0.654 63.775 63.100 0.036 0.000 0.793 71 P CB 0.297 32.012 31.700 0.026 0.000 0.851 72 T N 1.220 115.727 114.554 -0.078 0.000 2.856 72 T HA 0.399 4.749 4.350 0.000 0.000 0.292 72 T C -2.709 171.877 174.700 -0.190 0.000 0.980 72 T CA -2.332 59.633 62.100 -0.224 0.000 1.091 72 T CB 0.447 69.023 68.868 -0.486 0.000 0.936 72 T HN -0.173 nan 8.240 nan 0.000 0.503 73 P HA 0.342 nan 4.420 nan 0.000 0.271 73 P C 0.871 178.195 177.300 0.039 0.000 1.220 73 P CA 0.533 63.620 63.100 -0.022 0.000 0.768 73 P CB 0.640 32.325 31.700 -0.025 0.000 0.848 74 G N 1.721 110.581 108.800 0.100 0.000 2.213 74 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 74 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 74 G C 0.995 176.040 174.900 0.241 0.000 0.991 74 G CA 0.043 45.234 45.100 0.153 0.000 0.629 74 G HN 0.631 nan 8.290 nan 0.000 0.517 75 H N 0.581 119.674 119.070 0.038 0.000 2.300 75 H HA 0.432 4.988 4.556 0.000 0.000 0.312 75 H C 2.215 177.632 175.328 0.149 0.000 1.057 75 H CA 0.341 56.415 56.048 0.044 0.000 1.380 75 H CB 0.031 29.775 29.762 -0.031 0.000 1.424 75 H HN 0.601 nan 8.280 nan 0.000 0.534 76 A N 1.546 124.570 122.820 0.340 0.000 2.567 76 A HA 0.084 4.405 4.320 0.000 0.000 0.240 76 A C 0.882 178.543 177.584 0.128 0.000 1.053 76 A CA 0.385 52.559 52.037 0.228 0.000 0.755 76 A CB 0.298 19.369 19.000 0.119 0.000 0.978 76 A HN 0.300 nan 8.150 nan 0.000 0.507 77 V N 2.787 122.754 119.914 0.088 0.000 3.253 77 V HA 0.485 4.605 4.120 0.000 0.000 0.320 77 V C 1.272 177.380 176.094 0.022 0.000 1.442 77 V CA 1.160 63.494 62.300 0.057 0.000 1.097 77 V CB -0.461 31.398 31.823 0.059 0.000 1.008 77 V HN 2.161 nan 8.190 nan 0.000 0.463 78 G N 1.009 109.798 108.800 -0.017 0.000 2.175 78 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 78 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 78 G C -0.136 174.697 174.900 -0.110 0.000 0.982 78 G CA 0.437 45.495 45.100 -0.070 0.000 0.641 78 G HN 0.569 nan 8.290 nan 0.000 0.527 79 L N 0.376 121.547 121.223 -0.087 0.000 2.393 79 L HA 0.618 4.958 4.340 0.000 0.000 0.260 79 L C 0.499 177.306 176.870 -0.105 0.000 1.002 79 L CA -1.172 53.615 54.840 -0.088 0.000 0.818 79 L CB 2.038 44.089 42.059 -0.013 0.000 1.369 79 L HN 0.060 nan 8.230 nan 0.000 0.412 80 S N 0.891 116.526 115.700 -0.108 0.000 2.563 80 S HA 0.124 4.594 4.470 0.000 0.000 0.294 80 S C 0.630 175.239 174.600 0.014 0.000 1.279 80 S CA 0.091 58.166 58.200 -0.209 0.000 1.069 80 S CB -0.242 62.928 63.200 -0.050 0.000 0.828 80 S HN 0.643 nan 8.310 nan 0.000 0.497 81 F N -0.366 119.521 119.950 -0.104 0.000 2.666 81 F HA -0.305 4.222 4.527 0.000 0.000 0.562 81 F C 1.439 177.331 175.800 0.154 0.000 0.509 81 F CA 1.132 59.157 58.000 0.041 0.000 0.743 81 F CB -1.789 37.281 39.000 0.117 0.000 1.600 81 F HN 0.568 nan 8.300 nan 0.000 0.255 82 S N 0.605 116.441 115.700 0.227 0.000 2.558 82 S HA 0.432 4.902 4.470 0.000 0.000 0.288 82 S C -0.021 174.678 174.600 0.165 0.000 1.318 82 S CA -0.066 58.200 58.200 0.110 0.000 1.056 82 S CB 0.655 63.883 63.200 0.047 0.000 0.853 82 S HN 0.631 nan 8.310 nan 0.000 0.505 83 V N 1.754 121.694 119.914 0.043 0.000 3.126 83 V HA 0.968 5.088 4.120 0.000 0.000 0.314 83 V C 0.171 176.259 176.094 -0.010 0.000 1.138 83 V CA -0.978 61.330 62.300 0.013 0.000 1.034 83 V CB 0.994 32.745 31.823 -0.119 0.000 1.075 83 V HN 1.059 nan 8.190 nan 0.000 0.442 84 A N 1.597 124.413 122.820 -0.008 0.000 2.445 84 A HA 0.572 4.892 4.320 0.000 0.000 0.242 84 A C -1.375 176.211 177.584 0.003 0.000 1.075 84 A CA -0.810 51.229 52.037 0.004 0.000 0.777 84 A CB -0.247 18.763 19.000 0.018 0.000 1.013 84 A HN 0.839 nan 8.150 nan 0.000 0.493 85 P HA -0.167 nan 4.420 nan 0.000 0.219 85 P C 0.659 177.989 177.300 0.051 0.000 1.146 85 P CA 1.592 64.712 63.100 0.034 0.000 0.808 85 P CB 0.055 31.766 31.700 0.019 0.000 0.779 86 D N -1.008 119.409 120.400 0.029 0.000 2.269 86 D HA -0.070 4.570 4.640 0.000 0.000 0.208 86 D C 0.453 176.763 176.300 0.017 0.000 0.963 86 D CA 0.455 54.470 54.000 0.024 0.000 0.864 86 D CB -1.102 39.710 40.800 0.019 0.000 0.936 86 D HN 0.003 nan 8.370 nan 0.000 0.505 87 V N 1.845 121.760 119.914 0.001 0.000 2.403 87 V HA 0.053 4.173 4.120 0.000 0.000 0.265 87 V C 1.461 177.564 176.094 0.015 0.000 1.034 87 V CA -0.141 62.119 62.300 -0.066 0.000 1.036 87 V CB 0.459 32.127 31.823 -0.258 0.000 1.032 87 V HN -0.007 nan 8.190 nan 0.000 0.478 88 R N 7.423 127.901 120.500 -0.036 0.000 2.043 88 R HA 0.165 4.505 4.340 0.000 0.000 0.221 88 R C -1.311 174.840 176.300 -0.249 0.000 1.196 88 R CA 0.532 56.563 56.100 -0.114 0.000 0.949 88 R CB -0.762 29.471 30.300 -0.112 0.000 0.838 88 R HN 0.569 nan 8.270 nan 0.000 0.446 89 P HA 0.056 nan 4.420 nan 0.000 0.263 89 P C -1.170 176.074 177.300 -0.092 0.000 1.601 89 P CA -0.167 62.810 63.100 -0.205 0.000 1.161 89 P CB -0.655 30.985 31.700 -0.100 0.000 1.730 90 W N 3.801 125.051 121.300 -0.083 0.000 2.215 90 W HA 0.559 5.220 4.660 0.000 0.000 0.342 90 W C -2.581 173.858 176.519 -0.133 0.000 1.237 90 W CA -3.664 53.590 57.345 -0.152 0.000 1.283 90 W CB -1.698 27.675 29.460 -0.145 0.000 1.131 90 W HN 0.173 nan 8.180 nan 0.000 0.606 91 P HA -0.040 nan 4.420 nan 0.000 0.261 91 P C 1.082 178.462 177.300 0.133 0.000 1.173 91 P CA 0.068 63.185 63.100 0.029 0.000 0.760 91 P CB 0.523 32.116 31.700 -0.177 0.000 0.783 92 R N 1.823 122.398 120.500 0.124 0.000 2.081 92 R HA -0.092 4.248 4.340 0.000 0.000 0.235 92 R C 2.028 178.370 176.300 0.070 0.000 1.131 92 R CA 1.471 57.645 56.100 0.123 0.000 0.960 92 R CB -1.044 29.314 30.300 0.097 0.000 0.856 92 R HN 0.474 nan 8.270 nan 0.000 0.436 93 S N 1.676 117.415 115.700 0.064 0.000 2.378 93 S HA -0.202 4.268 4.470 0.000 0.000 0.229 93 S C 1.904 176.397 174.600 -0.177 0.000 1.052 93 S CA 1.563 59.739 58.200 -0.040 0.000 1.084 93 S CB -0.407 62.888 63.200 0.158 0.000 0.950 93 S HN 0.192 nan 8.310 nan 0.000 0.440 94 L N 1.676 122.826 121.223 -0.122 0.000 2.083 94 L HA -0.027 4.313 4.340 0.000 0.000 0.209 94 L C 2.313 178.862 176.870 -0.535 0.000 1.083 94 L CA 1.832 56.426 54.840 -0.411 0.000 0.752 94 L CB -1.132 40.644 42.059 -0.472 0.000 0.899 94 L HN 0.250 nan 8.230 nan 0.000 0.433 95 A N -0.178 122.554 122.820 -0.146 0.000 1.851 95 A HA -0.268 4.052 4.320 0.000 0.000 0.216 95 A C 2.114 179.803 177.584 0.175 0.000 1.195 95 A CA 2.042 54.183 52.037 0.174 0.000 0.622 95 A CB -0.934 18.282 19.000 0.361 0.000 0.831 95 A HN 0.601 nan 8.150 nan 0.000 0.444 96 N N 0.267 119.047 118.700 0.133 0.000 2.061 96 N HA -0.171 4.569 4.740 0.000 0.000 0.193 96 N C 1.683 177.342 175.510 0.247 0.000 1.030 96 N CA 1.825 55.017 53.050 0.236 0.000 0.856 96 N CB -0.627 37.847 38.487 -0.022 0.000 1.023 96 N HN 0.612 nan 8.380 nan 0.000 0.424 97 I N 0.389 120.917 120.570 -0.070 0.000 2.151 97 I HA -0.294 3.876 4.170 0.000 0.000 0.243 97 I C 1.832 178.208 176.117 0.433 0.000 1.080 97 I CA 1.135 62.486 61.300 0.084 0.000 1.339 97 I CB -0.406 37.483 38.000 -0.185 0.000 1.039 97 I HN -0.028 nan 8.210 nan 0.000 0.409 98 F N 1.079 121.111 119.950 0.136 0.000 2.216 98 F HA -0.214 4.314 4.527 0.000 0.000 0.300 98 F C 2.355 178.317 175.800 0.270 0.000 1.085 98 F CA 1.065 59.107 58.000 0.070 0.000 1.326 98 F CB -1.113 37.812 39.000 -0.126 0.000 1.027 98 F HN 0.160 nan 8.300 nan 0.000 0.497 99 D N -0.051 120.640 120.400 0.485 0.000 2.084 99 D HA -0.169 4.471 4.640 0.000 0.000 0.196 99 D C 2.208 178.730 176.300 0.369 0.000 0.985 99 D CA 1.283 55.513 54.000 0.383 0.000 0.826 99 D CB -0.325 40.685 40.800 0.350 0.000 0.978 99 D HN 0.162 nan 8.370 nan 0.000 0.456 100 E N -0.005 120.487 120.200 0.485 0.000 2.153 100 E HA -0.199 4.151 4.350 0.000 0.000 0.194 100 E C 1.992 178.817 176.600 0.375 0.000 0.988 100 E CA 0.755 57.356 56.400 0.335 0.000 0.811 100 E CB -0.480 29.265 29.700 0.076 0.000 0.746 100 E HN 0.428 nan 8.360 nan 0.000 0.466 101 Y N 0.860 121.370 120.300 0.351 0.000 2.114 101 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 101 Y C 2.402 178.311 175.900 0.016 0.000 1.143 101 Y CA 2.914 61.063 58.100 0.081 0.000 1.135 101 Y CB -1.090 37.332 38.460 -0.063 0.000 0.980 101 Y HN 0.177 nan 8.280 nan 0.000 0.499 102 T N -1.143 113.588 114.554 0.295 0.000 2.867 102 T HA -0.101 4.249 4.350 0.000 0.000 0.268 102 T C 2.095 176.779 174.700 -0.027 0.000 1.057 102 T CA 1.249 63.404 62.100 0.091 0.000 1.136 102 T CB -1.104 67.883 68.868 0.199 0.000 0.874 102 T HN 0.435 nan 8.240 nan 0.000 0.466 103 A N 2.161 124.995 122.820 0.024 0.000 1.865 103 A HA -0.141 4.179 4.320 0.000 0.000 0.217 103 A C 2.244 179.782 177.584 -0.076 0.000 1.191 103 A CA 2.053 54.076 52.037 -0.023 0.000 0.623 103 A CB -1.143 17.856 19.000 -0.002 0.000 0.826 103 A HN 0.556 nan 8.150 nan 0.000 0.444 104 D N -0.655 119.699 120.400 -0.076 0.000 2.097 104 D HA -0.001 4.639 4.640 0.000 0.000 0.197 104 D C 0.734 176.901 176.300 -0.221 0.000 0.984 104 D CA 0.800 54.734 54.000 -0.110 0.000 0.826 104 D CB -0.105 40.687 40.800 -0.012 0.000 0.973 104 D HN 0.413 nan 8.370 nan 0.000 0.460 105 L N -1.203 119.780 121.223 -0.399 0.000 2.334 105 L HA 0.499 4.839 4.340 0.000 0.000 0.270 105 L C 1.835 178.361 176.870 -0.573 0.000 1.018 105 L CA -0.571 53.891 54.840 -0.629 0.000 0.811 105 L CB 1.636 43.027 42.059 -1.114 0.000 1.271 105 L HN -0.120 nan 8.230 nan 0.000 0.443 106 G N -0.210 108.260 108.800 -0.550 0.000 2.498 106 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 106 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 106 G C 0.499 175.338 174.900 -0.102 0.000 1.119 106 G CA 0.181 45.127 45.100 -0.255 0.000 0.766 106 G HN 0.473 nan 8.290 nan 0.000 0.552 107 Y N 1.046 121.279 120.300 -0.112 0.000 2.511 107 Y HA 0.229 4.779 4.550 0.000 0.000 0.347 107 Y C -1.581 174.348 175.900 0.049 0.000 1.257 107 Y CA -2.300 55.778 58.100 -0.036 0.000 1.469 107 Y CB 0.205 38.640 38.460 -0.042 0.000 1.353 107 Y HN 0.005 nan 8.280 nan 0.000 0.617 108 P HA 0.051 nan 4.420 nan 0.000 0.276 108 P C -0.856 176.564 177.300 0.199 0.000 1.252 108 P CA -0.653 62.552 63.100 0.175 0.000 0.802 108 P CB 0.592 32.354 31.700 0.103 0.000 1.035 109 L N 3.175 124.477 121.223 0.131 0.000 2.559 109 L HA 0.094 4.435 4.340 0.000 0.000 0.282 109 L C -2.057 174.756 176.870 -0.096 0.000 1.232 109 L CA -0.871 54.005 54.840 0.060 0.000 0.885 109 L CB -1.221 40.911 42.059 0.122 0.000 1.131 109 L HN 0.344 nan 8.230 nan 0.000 0.498 110 P HA 0.051 nan 4.420 nan 0.000 0.269 110 P C 0.162 177.367 177.300 -0.158 0.000 1.211 110 P CA 0.152 62.917 63.100 -0.559 0.000 0.781 110 P CB 0.522 31.358 31.700 -1.439 0.000 0.877 111 S N 0.052 115.691 115.700 -0.102 0.000 2.446 111 S HA -0.001 4.469 4.470 0.000 0.000 0.225 111 S C 0.723 175.452 174.600 0.216 0.000 1.016 111 S CA 0.812 59.049 58.200 0.062 0.000 0.943 111 S CB -0.660 62.547 63.200 0.011 0.000 0.786 111 S HN 0.726 nan 8.310 nan 0.000 0.508 112 N N -1.284 117.461 118.700 0.075 0.000 3.243 112 N HA 0.421 5.161 4.740 0.000 0.000 0.280 112 N C -0.036 175.329 175.510 -0.243 0.000 1.545 112 N CA -0.423 52.740 53.050 0.187 0.000 0.854 112 N CB 0.246 38.825 38.487 0.152 0.000 1.612 112 N HN -0.111 nan 8.380 nan 0.000 0.577 113 G N -1.416 107.242 108.800 -0.237 0.000 3.518 113 G HA2 0.097 4.057 3.960 0.000 0.000 0.273 113 G HA3 0.097 4.057 3.960 0.000 0.000 0.273 113 G C -0.758 174.033 174.900 -0.183 0.000 1.199 113 G CA -0.091 44.783 45.100 -0.378 0.000 0.899 113 G HN 0.647 nan 8.290 nan 0.000 0.533 114 D N 0.454 120.763 120.400 -0.153 0.000 2.380 114 D HA 0.281 4.921 4.640 0.000 0.000 0.230 114 D C 1.082 177.238 176.300 -0.240 0.000 1.154 114 D CA -0.591 53.324 54.000 -0.143 0.000 0.859 114 D CB 1.175 41.917 40.800 -0.096 0.000 1.045 114 D HN -0.132 nan 8.370 nan 0.000 0.495 115 L N 3.090 124.174 121.223 -0.232 0.000 2.567 115 L HA 0.067 4.407 4.340 0.000 0.000 0.225 115 L C 2.221 178.984 176.870 -0.179 0.000 1.119 115 L CA 0.514 55.148 54.840 -0.344 0.000 0.871 115 L CB -0.781 41.158 42.059 -0.201 0.000 1.036 115 L HN 0.461 nan 8.230 nan 0.000 0.459 116 T N 1.106 115.592 114.554 -0.113 0.000 2.616 116 T HA -0.233 4.117 4.350 0.000 0.000 0.261 116 T C -0.399 174.233 174.700 -0.114 0.000 1.105 116 T CA 2.370 64.421 62.100 -0.081 0.000 1.159 116 T CB -1.519 67.339 68.868 -0.018 0.000 0.856 116 T HN 0.292 nan 8.240 nan 0.000 0.449 117 P HA -0.126 nan 4.420 nan 0.000 0.218 117 P C 1.058 178.403 177.300 0.075 0.000 1.148 117 P CA 1.223 64.306 63.100 -0.028 0.000 0.822 117 P CB -0.305 31.384 31.700 -0.017 0.000 0.784 118 W N 0.907 122.165 121.300 -0.069 0.000 2.342 118 W HA -0.028 4.632 4.660 0.000 0.000 0.297 118 W C 2.740 179.144 176.519 -0.192 0.000 1.213 118 W CA 1.066 58.366 57.345 -0.076 0.000 1.251 118 W CB -1.895 27.628 29.460 0.105 0.000 1.136 118 W HN 0.024 nan 8.180 nan 0.000 0.526 119 A N 0.522 123.307 122.820 -0.058 0.000 1.929 119 A HA -0.190 4.130 4.320 0.000 0.000 0.216 119 A C 1.901 179.076 177.584 -0.682 0.000 1.176 119 A CA 1.613 53.407 52.037 -0.405 0.000 0.628 119 A CB -0.901 17.714 19.000 -0.641 0.000 0.816 119 A HN 0.519 nan 8.150 nan 0.000 0.444 120 Q N -1.136 118.312 119.800 -0.586 0.000 2.466 120 Q HA 0.116 4.456 4.340 0.000 0.000 0.210 120 Q C 0.994 176.951 176.000 -0.071 0.000 0.961 120 Q CA 0.459 56.093 55.803 -0.282 0.000 0.953 120 Q CB -0.068 28.660 28.738 -0.016 0.000 1.011 120 Q HN 0.582 nan 8.270 nan 0.000 0.516 121 R N -0.300 120.137 120.500 -0.105 0.000 2.508 121 R HA 0.201 4.541 4.340 0.000 0.000 0.300 121 R C 0.315 176.543 176.300 -0.120 0.000 0.970 121 R CA 0.407 56.452 56.100 -0.091 0.000 1.102 121 R CB 1.200 31.432 30.300 -0.113 0.000 1.246 121 R HN 0.435 nan 8.270 nan 0.000 0.539 122 G N 0.539 109.288 108.800 -0.084 0.000 2.138 122 G HA2 -0.203 3.757 3.960 0.000 0.000 0.193 122 G HA3 -0.203 3.757 3.960 0.000 0.000 0.193 122 G C -0.226 174.627 174.900 -0.078 0.000 0.998 122 G CA -0.314 44.750 45.100 -0.061 0.000 0.668 122 G HN 0.091 nan 8.290 nan 0.000 0.516 123 V N 1.500 121.359 119.914 -0.091 0.000 2.328 123 V HA 0.581 4.701 4.120 0.000 0.000 0.278 123 V C 0.295 176.410 176.094 0.035 0.000 1.021 123 V CA -0.793 61.476 62.300 -0.051 0.000 0.838 123 V CB 1.462 33.230 31.823 -0.091 0.000 0.999 123 V HN 0.426 nan 8.190 nan 0.000 0.447 124 L N 7.518 128.786 121.223 0.075 0.000 2.312 124 L HA 0.422 4.762 4.340 0.000 0.000 0.287 124 L C -0.046 176.866 176.870 0.069 0.000 1.091 124 L CA 0.305 55.206 54.840 0.103 0.000 0.846 124 L CB 0.333 42.514 42.059 0.204 0.000 1.219 124 L HN 0.551 nan 8.230 nan 0.000 0.439 125 L N 6.410 127.661 121.223 0.048 0.000 2.399 125 L HA 0.228 4.568 4.340 0.000 0.000 0.257 125 L C -0.243 176.585 176.870 -0.071 0.000 1.236 125 L CA -0.297 54.579 54.840 0.060 0.000 1.144 125 L CB 0.007 42.143 42.059 0.129 0.000 1.379 125 L HN 0.518 nan 8.230 nan 0.000 0.414 126 L N 2.506 123.677 121.223 -0.085 0.000 2.261 126 L HA 0.373 4.713 4.340 0.000 0.000 0.289 126 L C 0.249 177.017 176.870 -0.169 0.000 1.059 126 L CA 0.140 54.872 54.840 -0.181 0.000 0.816 126 L CB 0.352 42.343 42.059 -0.112 0.000 1.191 126 L HN 0.337 nan 8.230 nan 0.000 0.431 127 N N 3.646 122.197 118.700 -0.248 0.000 2.444 127 N HA 0.192 4.932 4.740 0.000 0.000 0.255 127 N C 0.786 176.185 175.510 -0.184 0.000 1.255 127 N CA -0.185 52.714 53.050 -0.253 0.000 0.933 127 N CB 1.014 39.309 38.487 -0.320 0.000 1.143 127 N HN 0.579 nan 8.380 nan 0.000 0.453 128 R N 0.046 120.469 120.500 -0.127 0.000 2.161 128 R HA 0.130 4.470 4.340 0.000 0.000 0.213 128 R C -0.225 176.053 176.300 -0.037 0.000 1.055 128 R CA 0.535 56.605 56.100 -0.049 0.000 0.996 128 R CB 0.339 30.635 30.300 -0.006 0.000 0.901 128 R HN 0.254 nan 8.270 nan 0.000 0.456 129 V N 1.897 121.751 119.914 -0.099 0.000 2.407 129 V HA 0.167 4.287 4.120 0.000 0.000 0.291 129 V C 0.975 176.836 176.094 -0.387 0.000 1.018 129 V CA -0.292 61.950 62.300 -0.097 0.000 0.842 129 V CB 1.965 33.815 31.823 0.044 0.000 0.996 129 V HN 0.153 nan 8.190 nan 0.000 0.426 130 L N 3.590 124.238 121.223 -0.958 0.000 2.554 130 L HA 0.136 4.476 4.340 0.000 0.000 0.226 130 L C 1.036 177.515 176.870 -0.653 0.000 1.137 130 L CA 0.722 54.953 54.840 -1.014 0.000 0.863 130 L CB -0.192 40.971 42.059 -1.493 0.000 0.985 130 L HN 0.888 nan 8.230 nan 0.000 0.451 131 T N -3.792 110.524 114.554 -0.396 0.000 2.812 131 T HA 0.685 5.035 4.350 0.000 0.000 0.294 131 T C -0.845 173.736 174.700 -0.197 0.000 1.159 131 T CA -0.786 61.247 62.100 -0.111 0.000 1.008 131 T CB 2.775 71.737 68.868 0.155 0.000 1.289 131 T HN -0.246 nan 8.240 nan 0.000 0.514 132 V N 0.294 119.964 119.914 -0.406 0.000 3.036 132 V HA 0.609 4.729 4.120 0.000 0.000 0.280 132 V C -1.104 174.747 176.094 -0.406 0.000 1.497 132 V CA -0.970 60.948 62.300 -0.636 0.000 0.982 132 V CB 2.191 33.885 31.823 -0.215 0.000 1.171 132 V HN 1.300 nan 8.190 nan 0.000 0.444 133 R N 7.092 127.423 120.500 -0.283 0.000 2.484 133 R HA 0.392 4.732 4.340 0.000 0.000 0.293 133 R C -2.520 173.789 176.300 0.014 0.000 1.023 133 R CA -0.685 55.443 56.100 0.046 0.000 1.037 133 R CB 0.847 31.274 30.300 0.211 0.000 0.951 133 R HN 0.504 nan 8.270 nan 0.000 0.418 134 P HA -0.039 nan 4.420 nan 0.000 0.266 134 P C -0.337 176.965 177.300 0.003 0.000 1.193 134 P CA 0.513 63.612 63.100 -0.002 0.000 0.770 134 P CB 0.657 32.351 31.700 -0.011 0.000 0.836 135 S N -0.388 115.307 115.700 -0.007 0.000 3.011 135 S HA -0.244 4.226 4.470 0.000 0.000 0.278 135 S C 0.283 174.890 174.600 0.012 0.000 1.300 135 S CA 1.491 59.688 58.200 -0.005 0.000 1.248 135 S CB -2.112 61.083 63.200 -0.008 0.000 1.517 135 S HN 0.672 nan 8.310 nan 0.000 0.685 136 N N 1.757 120.471 118.700 0.024 0.000 2.976 136 N HA 0.343 5.083 4.740 0.000 0.000 0.255 136 N C -2.784 172.752 175.510 0.044 0.000 1.312 136 N CA -1.397 51.678 53.050 0.042 0.000 0.897 136 N CB 0.970 39.499 38.487 0.069 0.000 1.184 136 N HN 0.227 nan 8.380 nan 0.000 0.497 137 P HA -0.030 nan 4.420 nan 0.000 0.266 137 P C 0.439 177.765 177.300 0.043 0.000 1.193 137 P CA 0.411 63.527 63.100 0.027 0.000 0.770 137 P CB 0.860 32.573 31.700 0.022 0.000 0.836 138 A N 1.891 124.734 122.820 0.039 0.000 3.420 138 A HA -0.279 4.041 4.320 0.000 0.000 0.269 138 A C 1.913 179.572 177.584 0.124 0.000 1.122 138 A CA 1.870 53.946 52.037 0.064 0.000 1.023 138 A CB -2.984 16.041 19.000 0.042 0.000 1.099 138 A HN 0.658 nan 8.150 nan 0.000 0.860 139 S N -1.155 114.642 115.700 0.162 0.000 2.440 139 S HA -0.225 4.245 4.470 0.000 0.000 0.240 139 S C 1.111 175.948 174.600 0.394 0.000 1.014 139 S CA 1.590 59.945 58.200 0.259 0.000 0.980 139 S CB -0.826 62.552 63.200 0.296 0.000 0.775 139 S HN 0.857 nan 8.310 nan 0.000 0.499 140 H N 0.486 119.644 119.070 0.148 0.000 2.505 140 H HA 0.311 4.867 4.556 0.000 0.000 0.286 140 H C 0.703 176.107 175.328 0.127 0.000 1.072 140 H CA -0.652 55.511 56.048 0.192 0.000 1.141 140 H CB 0.307 30.268 29.762 0.333 0.000 1.550 140 H HN 0.350 nan 8.280 nan 0.000 0.547 141 R N 0.636 121.247 120.500 0.185 0.000 2.585 141 R HA 0.014 4.354 4.340 0.000 0.000 0.275 141 R C 1.080 177.413 176.300 0.056 0.000 1.018 141 R CA 1.067 57.233 56.100 0.110 0.000 1.072 141 R CB 0.118 30.462 30.300 0.073 0.000 0.953 141 R HN 0.432 nan 8.270 nan 0.000 0.419 142 G N 3.232 112.061 108.800 0.049 0.000 2.200 142 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 142 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 142 G C 0.520 175.379 174.900 -0.069 0.000 0.993 142 G CA 1.000 46.101 45.100 0.001 0.000 0.701 142 G HN 0.652 nan 8.290 nan 0.000 0.524 143 K N -0.017 120.311 120.400 -0.120 0.000 2.551 143 K HA 0.450 4.770 4.320 0.000 0.000 0.204 143 K C 1.829 178.171 176.600 -0.431 0.000 1.033 143 K CA 1.070 57.152 56.287 -0.343 0.000 1.187 143 K CB -0.416 31.758 32.500 -0.544 0.000 0.900 143 K HN 1.184 nan 8.250 nan 0.000 0.499 144 G N -0.938 107.726 108.800 -0.226 0.000 2.238 144 G HA2 -0.252 3.709 3.960 0.000 0.000 0.217 144 G HA3 -0.252 3.709 3.960 0.000 0.000 0.217 144 G C 0.952 175.777 174.900 -0.127 0.000 0.996 144 G CA -0.013 44.962 45.100 -0.207 0.000 0.632 144 G HN 0.445 nan 8.290 nan 0.000 0.503 145 W N 1.008 122.289 121.300 -0.032 0.000 2.402 145 W HA 0.224 4.884 4.660 0.000 0.000 0.286 145 W C 2.412 178.944 176.519 0.022 0.000 1.221 145 W CA 1.062 58.415 57.345 0.012 0.000 1.257 145 W CB 0.134 29.611 29.460 0.028 0.000 1.120 145 W HN 0.326 nan 8.180 nan 0.000 0.551 146 E N 0.475 120.823 120.200 0.247 0.000 2.049 146 E HA -0.266 4.085 4.350 0.000 0.000 0.198 146 E C 2.219 178.901 176.600 0.137 0.000 1.007 146 E CA 2.043 58.536 56.400 0.155 0.000 0.809 146 E CB -0.978 28.777 29.700 0.091 0.000 0.749 146 E HN 0.204 nan 8.360 nan 0.000 0.450 147 A N 0.341 123.224 122.820 0.104 0.000 1.948 147 A HA -0.199 4.121 4.320 0.000 0.000 0.220 147 A C 2.456 180.105 177.584 0.109 0.000 1.177 147 A CA 1.728 53.810 52.037 0.075 0.000 0.636 147 A CB -0.688 18.328 19.000 0.027 0.000 0.815 147 A HN 0.154 nan 8.150 nan 0.000 0.449 148 V N 0.219 120.239 119.914 0.176 0.000 2.255 148 V HA -0.211 3.909 4.120 0.000 0.000 0.243 148 V C 2.993 179.215 176.094 0.214 0.000 1.038 148 V CA 2.403 64.828 62.300 0.209 0.000 1.008 148 V CB -1.585 30.462 31.823 0.373 0.000 0.645 148 V HN 0.794 nan 8.190 nan 0.000 0.449 149 T N -1.619 113.085 114.554 0.251 0.000 2.759 149 T HA -0.254 4.096 4.350 0.000 0.000 0.269 149 T C 1.656 176.469 174.700 0.189 0.000 1.042 149 T CA 1.778 64.016 62.100 0.229 0.000 1.140 149 T CB -0.482 68.475 68.868 0.147 0.000 0.864 149 T HN 0.547 nan 8.240 nan 0.000 0.455 150 E N 0.161 120.450 120.200 0.147 0.000 2.035 150 E HA -0.214 4.136 4.350 0.000 0.000 0.204 150 E C 2.580 179.258 176.600 0.130 0.000 1.025 150 E CA 1.553 58.024 56.400 0.119 0.000 0.835 150 E CB -0.618 29.136 29.700 0.089 0.000 0.764 150 E HN 0.600 nan 8.360 nan 0.000 0.457 151 C N 0.795 120.167 119.300 0.119 0.000 2.401 151 C HA -0.218 4.242 4.460 0.000 0.000 0.276 151 C C 2.917 178.007 174.990 0.165 0.000 1.233 151 C CA 1.278 60.361 59.018 0.108 0.000 1.753 151 C CB -1.086 26.697 27.740 0.071 0.000 2.029 151 C HN 0.515 nan 8.230 nan 0.000 0.478 152 A N 0.520 123.484 122.820 0.239 0.000 1.865 152 A HA -0.115 4.206 4.320 0.000 0.000 0.217 152 A C 2.093 179.935 177.584 0.430 0.000 1.191 152 A CA 2.151 54.455 52.037 0.445 0.000 0.623 152 A CB -0.731 18.600 19.000 0.551 0.000 0.826 152 A HN 0.680 nan 8.150 nan 0.000 0.444 153 I N -1.186 119.563 120.570 0.298 0.000 2.113 153 I HA -0.285 3.885 4.170 0.000 0.000 0.238 153 I C 2.783 179.007 176.117 0.178 0.000 1.070 153 I CA 1.630 63.066 61.300 0.227 0.000 1.332 153 I CB -0.543 37.552 38.000 0.158 0.000 1.044 153 I HN 0.286 nan 8.210 nan 0.000 0.402 154 R N 0.832 121.417 120.500 0.141 0.000 2.119 154 R HA -0.223 4.117 4.340 0.000 0.000 0.246 154 R C 2.472 178.842 176.300 0.117 0.000 1.146 154 R CA 1.744 57.906 56.100 0.104 0.000 0.962 154 R CB -0.578 29.769 30.300 0.078 0.000 0.863 154 R HN 0.445 nan 8.270 nan 0.000 0.442 155 A N 1.202 124.114 122.820 0.152 0.000 1.883 155 A HA -0.179 4.141 4.320 0.000 0.000 0.217 155 A C 2.202 179.957 177.584 0.285 0.000 1.186 155 A CA 1.264 53.406 52.037 0.175 0.000 0.624 155 A CB -0.625 18.433 19.000 0.096 0.000 0.822 155 A HN 0.223 nan 8.150 nan 0.000 0.444 156 L N -0.915 120.468 121.223 0.266 0.000 2.012 156 L HA -0.254 4.087 4.340 0.000 0.000 0.210 156 L C 3.145 180.027 176.870 0.021 0.000 1.073 156 L CA 1.257 56.142 54.840 0.076 0.000 0.748 156 L CB -0.603 41.506 42.059 0.084 0.000 0.891 156 L HN 0.479 nan 8.230 nan 0.000 0.431 157 A N -0.171 122.683 122.820 0.058 0.000 1.940 157 A HA -0.219 4.102 4.320 0.000 0.000 0.219 157 A C 2.402 180.000 177.584 0.024 0.000 1.176 157 A CA 1.819 53.876 52.037 0.032 0.000 0.631 157 A CB -0.640 18.385 19.000 0.042 0.000 0.814 157 A HN 0.464 nan 8.150 nan 0.000 0.446 158 A N -0.482 122.367 122.820 0.048 0.000 2.119 158 A HA 0.055 4.375 4.320 0.000 0.000 0.217 158 A C 1.389 178.991 177.584 0.030 0.000 1.153 158 A CA 0.137 52.199 52.037 0.043 0.000 0.692 158 A CB -0.209 18.826 19.000 0.059 0.000 0.799 158 A HN 0.579 nan 8.150 nan 0.000 0.458 159 R N -1.085 119.423 120.500 0.012 0.000 2.694 159 R HA 0.333 4.673 4.340 0.000 0.000 0.268 159 R C 1.454 177.730 176.300 -0.040 0.000 1.061 159 R CA 0.132 56.214 56.100 -0.031 0.000 1.133 159 R CB 0.327 30.533 30.300 -0.156 0.000 1.020 159 R HN 0.239 nan 8.270 nan 0.000 0.475 160 A N 2.232 125.030 122.820 -0.038 0.000 1.978 160 A HA -0.105 4.215 4.320 0.000 0.000 0.220 160 A C 1.073 178.627 177.584 -0.049 0.000 1.170 160 A CA 1.650 53.666 52.037 -0.035 0.000 0.636 160 A CB -0.370 18.612 19.000 -0.029 0.000 0.810 160 A HN 0.782 nan 8.150 nan 0.000 0.448 161 A N 0.035 122.809 122.820 -0.077 0.000 2.351 161 A HA 0.548 4.868 4.320 0.000 0.000 0.257 161 A C -2.485 175.054 177.584 -0.076 0.000 1.087 161 A CA -1.415 50.571 52.037 -0.084 0.000 0.798 161 A CB -0.227 18.700 19.000 -0.122 0.000 1.033 161 A HN 0.222 nan 8.150 nan 0.000 0.488 162 P HA 0.384 nan 4.420 nan 0.000 0.271 162 P C -0.985 176.280 177.300 -0.059 0.000 1.216 162 P CA -0.037 63.033 63.100 -0.050 0.000 0.771 162 P CB 0.638 32.314 31.700 -0.040 0.000 0.864 163 L N 4.523 125.719 121.223 -0.046 0.000 2.409 163 L HA 0.527 4.867 4.340 0.000 0.000 0.272 163 L C -1.393 175.461 176.870 -0.025 0.000 0.980 163 L CA -0.627 54.188 54.840 -0.043 0.000 0.826 163 L CB 2.144 44.178 42.059 -0.043 0.000 1.268 163 L HN 0.043 nan 8.230 nan 0.000 0.407 164 V N 4.884 124.786 119.914 -0.021 0.000 2.357 164 V HA 0.816 4.936 4.120 0.000 0.000 0.284 164 V C 0.248 176.331 176.094 -0.018 0.000 1.018 164 V CA -0.225 62.067 62.300 -0.013 0.000 0.841 164 V CB 1.211 33.034 31.823 0.000 0.000 0.991 164 V HN 0.963 nan 8.190 nan 0.000 0.437 165 A N 6.956 129.759 122.820 -0.028 0.000 2.271 165 A HA 0.785 5.105 4.320 0.000 0.000 0.317 165 A C -0.276 177.252 177.584 -0.094 0.000 1.245 165 A CA -0.540 51.469 52.037 -0.047 0.000 0.857 165 A CB 0.620 19.605 19.000 -0.025 0.000 1.175 165 A HN 0.958 nan 8.150 nan 0.000 0.512 166 I N 1.566 122.028 120.570 -0.180 0.000 2.315 166 I HA 0.572 4.742 4.170 0.000 0.000 0.291 166 I C -1.693 174.181 176.117 -0.404 0.000 1.006 166 I CA -0.630 60.485 61.300 -0.308 0.000 1.265 166 I CB 0.999 38.742 38.000 -0.428 0.000 1.387 166 I HN 0.315 nan 8.210 nan 0.000 0.475 167 L N 8.235 129.325 121.223 -0.223 0.000 2.283 167 L HA 0.411 4.751 4.340 0.000 0.000 0.281 167 L C -0.716 176.190 176.870 0.060 0.000 1.033 167 L CA -0.139 54.643 54.840 -0.098 0.000 0.848 167 L CB 0.578 42.635 42.059 -0.003 0.000 1.226 167 L HN 0.561 nan 8.230 nan 0.000 0.429 168 W N 3.810 125.147 121.300 0.061 0.000 2.331 168 W HA 0.657 5.317 4.660 0.000 0.000 0.306 168 W C 0.866 177.469 176.519 0.140 0.000 1.162 168 W CA -0.634 56.733 57.345 0.037 0.000 1.232 168 W CB 0.971 30.347 29.460 -0.139 0.000 1.235 168 W HN 0.692 nan 8.180 nan 0.000 0.479 169 G N 2.762 111.772 108.800 0.349 0.000 2.730 169 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 169 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 169 G C 0.644 175.646 174.900 0.169 0.000 1.343 169 G CA -0.810 44.447 45.100 0.262 0.000 0.826 169 G HN 0.414 nan 8.290 nan 0.000 0.582 170 R N 0.220 120.787 120.500 0.112 0.000 2.119 170 R HA 0.004 4.345 4.340 0.000 0.000 0.222 170 R C 2.197 178.538 176.300 0.068 0.000 1.088 170 R CA 1.332 57.479 56.100 0.079 0.000 0.984 170 R CB -0.702 29.632 30.300 0.056 0.000 0.884 170 R HN 0.808 nan 8.270 nan 0.000 0.447 171 D N 0.895 121.333 120.400 0.064 0.000 2.133 171 D HA -0.184 4.456 4.640 0.000 0.000 0.195 171 D C 1.517 177.854 176.300 0.062 0.000 0.997 171 D CA 1.651 55.682 54.000 0.052 0.000 0.840 171 D CB 0.252 41.075 40.800 0.039 0.000 0.947 171 D HN 0.143 nan 8.370 nan 0.000 0.452 172 A N 0.405 123.279 122.820 0.090 0.000 1.908 172 A HA -0.144 4.176 4.320 0.000 0.000 0.218 172 A C 2.540 180.160 177.584 0.061 0.000 1.181 172 A CA 1.971 54.058 52.037 0.082 0.000 0.627 172 A CB -0.750 18.319 19.000 0.115 0.000 0.818 172 A HN 0.303 nan 8.150 nan 0.000 0.445 173 S N -0.261 115.478 115.700 0.065 0.000 2.387 173 S HA -0.196 4.274 4.470 0.000 0.000 0.230 173 S C 2.177 176.801 174.600 0.040 0.000 1.035 173 S CA 2.039 60.269 58.200 0.051 0.000 1.014 173 S CB -0.750 62.482 63.200 0.053 0.000 0.836 173 S HN 0.928 nan 8.310 nan 0.000 0.466 174 T N 0.015 114.593 114.554 0.040 0.000 2.897 174 T HA -0.042 4.308 4.350 0.000 0.000 0.271 174 T C 1.349 176.070 174.700 0.034 0.000 1.084 174 T CA 0.808 62.928 62.100 0.034 0.000 1.123 174 T CB -0.354 68.534 68.868 0.033 0.000 0.865 174 T HN 0.164 nan 8.240 nan 0.000 0.496 175 L N 0.479 121.724 121.223 0.037 0.000 2.554 175 L HA 0.362 4.702 4.340 0.000 0.000 0.226 175 L C 2.444 179.335 176.870 0.034 0.000 1.137 175 L CA 0.846 55.709 54.840 0.039 0.000 0.863 175 L CB -0.734 41.350 42.059 0.042 0.000 0.985 175 L HN 0.277 nan 8.230 nan 0.000 0.451 176 K N 0.538 120.956 120.400 0.029 0.000 2.009 176 K HA -0.150 4.170 4.320 0.000 0.000 0.210 176 K C -0.460 176.154 176.600 0.023 0.000 1.049 176 K CA 1.654 57.956 56.287 0.024 0.000 0.929 176 K CB -0.793 31.721 32.500 0.023 0.000 0.714 176 K HN 0.221 nan 8.250 nan 0.000 0.440 177 P HA -0.226 nan 4.420 nan 0.000 0.215 177 P C 1.516 178.830 177.300 0.024 0.000 1.157 177 P CA 1.444 64.557 63.100 0.021 0.000 0.868 177 P CB -0.130 31.582 31.700 0.021 0.000 0.788 178 M N -0.004 119.614 119.600 0.030 0.000 2.405 178 M HA -0.190 4.290 4.480 0.000 0.000 0.256 178 M C 0.987 177.309 176.300 0.036 0.000 1.067 178 M CA 1.828 57.149 55.300 0.036 0.000 1.073 178 M CB -1.010 31.617 32.600 0.046 0.000 1.273 178 M HN -0.141 nan 8.290 nan 0.000 0.443 179 L N 0.164 121.407 121.223 0.035 0.000 2.448 179 L HA 0.463 4.803 4.340 0.000 0.000 0.278 179 L C 0.085 176.968 176.870 0.021 0.000 1.201 179 L CA -0.840 54.018 54.840 0.030 0.000 1.036 179 L CB -0.649 41.428 42.059 0.029 0.000 1.325 179 L HN 0.185 nan 8.230 nan 0.000 0.441 180 A N 3.445 126.277 122.820 0.020 0.000 2.532 180 A HA 0.254 4.574 4.320 0.000 0.000 0.269 180 A C 1.442 179.031 177.584 0.009 0.000 1.079 180 A CA 0.472 52.518 52.037 0.014 0.000 0.800 180 A CB -0.059 18.950 19.000 0.014 0.000 1.000 180 A HN 1.105 nan 8.150 nan 0.000 0.522 181 A N 3.438 126.263 122.820 0.008 0.000 2.028 181 A HA 0.250 4.570 4.320 0.000 0.000 0.207 181 A C 1.765 179.349 177.584 0.001 0.000 1.396 181 A CA 1.082 53.121 52.037 0.004 0.000 1.257 181 A CB -1.073 17.930 19.000 0.004 0.000 0.752 181 A HN 1.250 nan 8.150 nan 0.000 0.549 182 G N 1.605 110.406 108.800 0.001 0.000 2.575 182 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 182 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 182 G C 1.234 176.131 174.900 -0.005 0.000 1.262 182 G CA 0.899 45.998 45.100 -0.001 0.000 0.807 182 G HN 0.753 nan 8.290 nan 0.000 0.567 183 N N -0.666 118.029 118.700 -0.008 0.000 2.254 183 N HA 0.049 4.790 4.740 0.000 0.000 0.190 183 N C -0.102 175.399 175.510 -0.015 0.000 1.107 183 N CA -0.015 53.027 53.050 -0.014 0.000 0.869 183 N CB -0.010 38.465 38.487 -0.019 0.000 0.983 183 N HN 0.208 nan 8.380 nan 0.000 0.487 184 C N 1.658 120.952 119.300 -0.010 0.000 2.319 184 C HA 0.637 5.097 4.460 0.000 0.000 0.335 184 C C 0.365 175.351 174.990 -0.007 0.000 1.274 184 C CA -0.831 58.181 59.018 -0.010 0.000 1.806 184 C CB 1.041 28.779 27.740 -0.003 0.000 2.329 184 C HN 0.031 nan 8.230 nan 0.000 0.524 185 V N 2.872 122.781 119.914 -0.009 0.000 2.555 185 V HA 0.811 4.931 4.120 0.000 0.000 0.302 185 V C 0.319 176.406 176.094 -0.011 0.000 1.038 185 V CA -0.217 62.078 62.300 -0.008 0.000 0.887 185 V CB 1.600 33.417 31.823 -0.009 0.000 0.991 185 V HN 1.072 nan 8.190 nan 0.000 0.434 186 A N 5.608 128.423 122.820 -0.009 0.000 2.355 186 A HA 0.957 5.277 4.320 0.000 0.000 0.324 186 A C -0.601 176.975 177.584 -0.013 0.000 1.117 186 A CA -0.678 51.351 52.037 -0.014 0.000 0.785 186 A CB 1.257 20.253 19.000 -0.007 0.000 1.254 186 A HN 1.041 nan 8.150 nan 0.000 0.453 187 I N -0.862 119.695 120.570 -0.022 0.000 2.436 187 I HA 0.711 4.881 4.170 0.000 0.000 0.289 187 I C -0.598 175.527 176.117 0.014 0.000 1.010 187 I CA -0.416 60.878 61.300 -0.010 0.000 1.098 187 I CB 1.792 39.777 38.000 -0.025 0.000 1.266 187 I HN 0.636 nan 8.210 nan 0.000 0.434 188 E N 3.857 124.082 120.200 0.042 0.000 2.243 188 E HA 0.793 5.143 4.350 0.000 0.000 0.260 188 E C -0.809 175.866 176.600 0.125 0.000 0.985 188 E CA -0.587 55.866 56.400 0.088 0.000 0.858 188 E CB 1.982 31.723 29.700 0.068 0.000 1.210 188 E HN 0.881 nan 8.360 nan 0.000 0.411 189 S N 0.018 115.827 115.700 0.182 0.000 2.680 189 S HA 0.306 4.776 4.470 0.000 0.000 0.284 189 S C -3.104 171.608 174.600 0.187 0.000 1.055 189 S CA -1.379 56.920 58.200 0.165 0.000 0.849 189 S CB 0.726 64.028 63.200 0.171 0.000 1.068 189 S HN 0.140 nan 8.310 nan 0.000 0.453 190 P HA 0.230 nan 4.420 nan 0.000 0.272 190 P C -0.353 176.982 177.300 0.058 0.000 1.230 190 P CA -0.153 63.009 63.100 0.103 0.000 0.788 190 P CB 0.163 31.900 31.700 0.061 0.000 0.949 191 H N 3.884 122.923 119.070 -0.052 0.000 2.897 191 H HA 0.004 4.560 4.556 0.000 0.000 0.347 191 H C -1.263 173.742 175.328 -0.537 0.000 1.068 191 H CA -0.980 54.961 56.048 -0.179 0.000 1.426 191 H CB 0.564 30.296 29.762 -0.050 0.000 1.410 191 H HN 0.255 nan 8.280 nan 0.000 0.597 192 P HA -0.113 nan 4.420 nan 0.000 0.236 192 P C 0.575 177.454 177.300 -0.701 0.000 1.172 192 P CA 0.354 62.414 63.100 -1.734 0.000 0.759 192 P CB -0.018 30.275 31.700 -2.344 0.000 0.843 193 S N 1.230 116.872 115.700 -0.096 0.000 2.558 193 S HA 0.022 4.492 4.470 0.000 0.000 0.291 193 S C -1.108 173.468 174.600 -0.039 0.000 1.306 193 S CA -0.857 57.395 58.200 0.087 0.000 1.056 193 S CB 0.093 63.404 63.200 0.185 0.000 0.836 193 S HN -0.040 nan 8.310 nan 0.000 0.504 194 P HA -0.138 nan 4.420 nan 0.000 0.217 194 P C 1.553 178.873 177.300 0.033 0.000 1.151 194 P CA 0.767 63.887 63.100 0.034 0.000 0.849 194 P CB 0.010 31.745 31.700 0.058 0.000 0.787 195 L N -0.298 120.940 121.223 0.025 0.000 2.079 195 L HA -0.150 4.190 4.340 0.000 0.000 0.210 195 L C 1.865 178.748 176.870 0.021 0.000 1.081 195 L CA 2.442 57.297 54.840 0.025 0.000 0.752 195 L CB -0.759 41.310 42.059 0.016 0.000 0.896 195 L HN 0.028 nan 8.230 nan 0.000 0.433 196 S N -2.431 113.271 115.700 0.003 0.000 2.603 196 S HA 0.346 4.816 4.470 0.000 0.000 0.232 196 S C 1.809 176.384 174.600 -0.041 0.000 1.016 196 S CA 0.052 58.252 58.200 0.000 0.000 0.976 196 S CB 0.042 63.253 63.200 0.018 0.000 0.921 196 S HN 0.342 nan 8.310 nan 0.000 0.516 197 A N 2.927 125.676 122.820 -0.119 0.000 1.902 197 A HA -0.046 4.274 4.320 0.000 0.000 0.217 197 A C 2.395 179.875 177.584 -0.174 0.000 1.181 197 A CA 1.956 53.797 52.037 -0.327 0.000 0.623 197 A CB -1.200 17.432 19.000 -0.613 0.000 0.818 197 A HN 0.817 nan 8.150 nan 0.000 0.443 198 S N -0.592 115.186 115.700 0.130 0.000 2.453 198 S HA -0.042 4.428 4.470 0.000 0.000 0.231 198 S C 1.569 176.264 174.600 0.157 0.000 1.005 198 S CA 0.461 58.850 58.200 0.314 0.000 0.949 198 S CB -0.300 63.063 63.200 0.272 0.000 0.774 198 S HN 0.501 nan 8.310 nan 0.000 0.510 199 R N 1.299 121.849 120.500 0.083 0.000 2.346 199 R HA 0.152 4.492 4.340 0.000 0.000 0.199 199 R C 1.429 177.758 176.300 0.049 0.000 1.015 199 R CA 0.771 56.906 56.100 0.058 0.000 1.058 199 R CB -0.508 29.818 30.300 0.043 0.000 0.921 199 R HN 0.692 nan 8.270 nan 0.000 0.475 200 G N -0.482 108.347 108.800 0.049 0.000 2.935 200 G HA2 -0.256 3.704 3.960 0.000 0.000 0.213 200 G HA3 -0.256 3.704 3.960 0.000 0.000 0.213 200 G C 0.506 175.403 174.900 -0.005 0.000 0.984 200 G CA -0.143 44.972 45.100 0.026 0.000 0.790 200 G HN 0.287 nan 8.290 nan 0.000 0.538 201 F N 2.071 121.901 119.950 -0.199 0.000 2.053 201 F HA 0.475 5.002 4.527 0.000 0.000 0.292 201 F C 1.119 176.752 175.800 -0.278 0.000 1.125 201 F CA 0.101 57.893 58.000 -0.347 0.000 1.193 201 F CB -0.294 38.343 39.000 -0.606 0.000 0.996 201 F HN -0.050 nan 8.300 nan 0.000 0.470 202 F N 1.669 121.474 119.950 -0.241 0.000 2.635 202 F HA 0.284 4.811 4.527 0.000 0.000 0.379 202 F C 1.599 177.248 175.800 -0.251 0.000 1.094 202 F CA 0.740 58.574 58.000 -0.277 0.000 1.300 202 F CB -0.599 38.365 39.000 -0.061 0.000 1.035 202 F HN 0.429 nan 8.300 nan 0.000 0.581 203 G N 0.871 109.640 108.800 -0.051 0.000 2.199 203 G HA2 -0.363 3.597 3.960 0.000 0.000 0.254 203 G HA3 -0.363 3.597 3.960 0.000 0.000 0.254 203 G C 1.310 176.122 174.900 -0.147 0.000 0.982 203 G CA 0.703 45.756 45.100 -0.079 0.000 0.632 203 G HN 0.999 nan 8.290 nan 0.000 0.529 204 S N 0.518 116.059 115.700 -0.264 0.000 2.474 204 S HA 0.044 4.514 4.470 0.000 0.000 0.235 204 S C 1.393 175.850 174.600 -0.238 0.000 0.997 204 S CA 1.195 59.246 58.200 -0.249 0.000 0.949 204 S CB -0.210 62.809 63.200 -0.301 0.000 0.766 204 S HN 0.934 nan 8.310 nan 0.000 0.517 205 R N 0.790 121.133 120.500 -0.262 0.000 3.225 205 R HA -0.108 4.232 4.340 0.000 0.000 0.245 205 R C -1.959 174.184 176.300 -0.263 0.000 0.928 205 R CA 0.919 56.893 56.100 -0.210 0.000 0.632 205 R CB -2.436 27.787 30.300 -0.130 0.000 1.038 205 R HN 0.518 nan 8.270 nan 0.000 0.461 206 P HA -0.123 nan 4.420 nan 0.000 0.222 206 P C 1.242 178.240 177.300 -0.504 0.000 1.153 206 P CA 0.963 63.799 63.100 -0.440 0.000 0.798 206 P CB -0.073 31.355 31.700 -0.453 0.000 0.796 207 F N 1.619 121.362 119.950 -0.346 0.000 2.113 207 F HA -0.129 4.398 4.527 0.000 0.000 0.297 207 F C 2.829 178.508 175.800 -0.202 0.000 1.103 207 F CA 1.821 59.441 58.000 -0.633 0.000 1.248 207 F CB -1.743 36.530 39.000 -1.211 0.000 0.999 207 F HN 0.004 nan 8.300 nan 0.000 0.475 208 S N 0.657 116.351 115.700 -0.009 0.000 2.345 208 S HA -0.117 4.353 4.470 0.000 0.000 0.219 208 S C 2.109 176.727 174.600 0.029 0.000 1.031 208 S CA 0.558 58.778 58.200 0.033 0.000 0.984 208 S CB -0.663 62.521 63.200 -0.027 0.000 0.874 208 S HN 0.267 nan 8.310 nan 0.000 0.451 209 R N 1.689 122.171 120.500 -0.030 0.000 2.119 209 R HA -0.118 4.222 4.340 0.000 0.000 0.246 209 R C 2.730 179.034 176.300 0.005 0.000 1.146 209 R CA 1.567 57.650 56.100 -0.027 0.000 0.962 209 R CB -1.084 29.179 30.300 -0.061 0.000 0.863 209 R HN 0.620 nan 8.270 nan 0.000 0.442 210 A N 1.488 124.323 122.820 0.025 0.000 1.908 210 A HA -0.204 4.116 4.320 0.000 0.000 0.218 210 A C 1.843 179.489 177.584 0.104 0.000 1.181 210 A CA 1.636 53.717 52.037 0.074 0.000 0.627 210 A CB -0.463 18.624 19.000 0.145 0.000 0.818 210 A HN 0.269 nan 8.150 nan 0.000 0.445 211 N N 0.003 118.801 118.700 0.163 0.000 2.142 211 N HA -0.117 4.623 4.740 0.000 0.000 0.186 211 N C 1.666 177.213 175.510 0.062 0.000 1.023 211 N CA 1.583 54.712 53.050 0.131 0.000 0.852 211 N CB -0.394 38.208 38.487 0.191 0.000 0.998 211 N HN 0.686 nan 8.380 nan 0.000 0.424 212 E N 0.503 120.731 120.200 0.048 0.000 2.106 212 E HA -0.094 4.256 4.350 0.000 0.000 0.192 212 E C 2.034 178.641 176.600 0.012 0.000 0.984 212 E CA 0.515 56.927 56.400 0.021 0.000 0.806 212 E CB -0.140 29.565 29.700 0.009 0.000 0.750 212 E HN 0.297 nan 8.360 nan 0.000 0.458 213 L N 0.819 122.049 121.223 0.012 0.000 2.012 213 L HA -0.229 4.112 4.340 0.000 0.000 0.210 213 L C 2.536 179.407 176.870 0.002 0.000 1.073 213 L CA 1.084 55.926 54.840 0.004 0.000 0.748 213 L CB -0.437 41.624 42.059 0.003 0.000 0.891 213 L HN 0.172 nan 8.230 nan 0.000 0.431 214 L N -1.015 120.212 121.223 0.006 0.000 2.012 214 L HA -0.244 4.096 4.340 0.000 0.000 0.210 214 L C 2.532 179.397 176.870 -0.008 0.000 1.073 214 L CA 1.123 55.960 54.840 -0.005 0.000 0.748 214 L CB -0.676 41.377 42.059 -0.009 0.000 0.891 214 L HN 0.092 nan 8.230 nan 0.000 0.431 215 V N 0.239 120.153 119.914 -0.001 0.000 2.287 215 V HA -0.239 3.881 4.120 0.000 0.000 0.248 215 V C 2.642 178.733 176.094 -0.005 0.000 1.053 215 V CA 2.059 64.358 62.300 -0.002 0.000 1.027 215 V CB -1.411 30.414 31.823 0.003 0.000 0.646 215 V HN 0.595 nan 8.190 nan 0.000 0.447 216 G N -0.633 108.165 108.800 -0.004 0.000 2.442 216 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 216 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 216 G C 1.487 176.383 174.900 -0.008 0.000 1.141 216 G CA 0.932 46.029 45.100 -0.005 0.000 0.763 216 G HN 0.496 nan 8.290 nan 0.000 0.554 217 M N 0.309 119.903 119.600 -0.010 0.000 2.561 217 M HA 0.242 4.722 4.480 0.000 0.000 0.238 217 M C 1.536 177.827 176.300 -0.016 0.000 1.131 217 M CA 0.592 55.884 55.300 -0.014 0.000 1.046 217 M CB 0.479 33.069 32.600 -0.017 0.000 1.532 217 M HN 0.300 nan 8.290 nan 0.000 0.497 218 G N 1.539 110.331 108.800 -0.014 0.000 2.212 218 G HA2 -0.105 3.855 3.960 0.000 0.000 0.255 218 G HA3 -0.105 3.855 3.960 0.000 0.000 0.255 218 G C -0.159 174.729 174.900 -0.020 0.000 1.062 218 G CA 0.108 45.199 45.100 -0.015 0.000 0.815 218 G HN 0.664 nan 8.290 nan 0.000 0.497 219 A N -0.758 122.048 122.820 -0.023 0.000 2.346 219 A HA 0.862 5.182 4.320 0.000 0.000 0.313 219 A C 0.152 177.718 177.584 -0.030 0.000 1.140 219 A CA -0.631 51.388 52.037 -0.031 0.000 0.826 219 A CB 1.062 20.038 19.000 -0.040 0.000 1.332 219 A HN 0.207 nan 8.150 nan 0.000 0.457 220 E N 1.765 121.942 120.200 -0.038 0.000 2.384 220 E HA 0.293 4.643 4.350 0.000 0.000 0.266 220 E C -2.147 174.420 176.600 -0.054 0.000 1.012 220 E CA -1.581 54.794 56.400 -0.041 0.000 0.901 220 E CB 0.371 30.044 29.700 -0.045 0.000 0.967 220 E HN 0.417 nan 8.360 nan 0.000 0.435 221 P HA 0.232 nan 4.420 nan 0.000 0.278 221 P C -0.140 177.075 177.300 -0.141 0.000 1.266 221 P CA -0.596 62.470 63.100 -0.057 0.000 0.807 221 P CB 0.949 32.646 31.700 -0.005 0.000 1.094 222 I N 1.890 122.299 120.570 -0.267 0.000 2.519 222 I HA 0.025 4.195 4.170 0.000 0.000 0.287 222 I C 1.851 177.666 176.117 -0.503 0.000 1.047 222 I CA 0.158 61.115 61.300 -0.573 0.000 1.381 222 I CB 0.001 37.228 38.000 -1.288 0.000 1.417 222 I HN 0.479 nan 8.210 nan 0.000 0.540 223 D N 4.615 124.798 120.400 -0.362 0.000 2.078 223 D HA -0.179 4.461 4.640 0.000 0.000 0.193 223 D C 0.472 176.793 176.300 0.034 0.000 0.990 223 D CA 1.132 55.062 54.000 -0.116 0.000 0.827 223 D CB 0.191 40.968 40.800 -0.038 0.000 0.975 223 D HN 0.548 nan 8.370 nan 0.000 0.451 224 W N -0.573 120.792 121.300 0.108 0.000 3.028 224 W HA -0.303 4.357 4.660 0.000 0.000 0.210 224 W C 0.538 177.287 176.519 0.382 0.000 0.619 224 W CA 0.274 57.781 57.345 0.271 0.000 0.469 224 W CB -1.146 28.404 29.460 0.150 0.000 2.728 224 W HN 0.245 nan 8.180 nan 0.000 0.408 225 R N 0.413 121.378 120.500 0.774 0.000 1.592 225 R HA -0.154 4.186 4.340 0.000 0.000 0.402 225 R C -0.396 175.959 176.300 0.092 0.000 1.261 225 R CA 1.124 57.312 56.100 0.146 0.000 0.987 225 R CB -1.130 28.847 30.300 -0.538 0.000 3.043 225 R HN 0.905 nan 8.270 nan 0.000 0.493 226 L N 2.299 123.520 121.223 -0.003 0.000 3.154 226 L HA 0.427 4.767 4.340 0.000 0.000 0.280 226 L C -1.339 175.432 176.870 -0.165 0.000 1.134 226 L CA -0.464 54.301 54.840 -0.125 0.000 1.037 226 L CB -1.537 40.364 42.059 -0.263 0.000 1.571 226 L HN 0.422 nan 8.230 nan 0.000 0.576 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 227 P CB 0.000 31.653 31.700 -0.078 0.000 0.726