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 3bwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.737 174.900 -0.272 0.000 0.946 1 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 2 S N 0.258 115.763 115.700 -0.326 0.000 2.610 2 S HA 0.742 5.212 4.470 -0.000 0.000 0.273 2 S C -0.706 173.572 174.600 -0.535 0.000 1.274 2 S CA -0.405 57.629 58.200 -0.277 0.000 1.023 2 S CB 0.687 63.806 63.200 -0.134 0.000 0.962 2 S HN 0.525 nan 8.310 nan 0.000 0.523 3 H N 0.132 119.222 119.070 0.032 0.000 3.016 3 H HA 0.597 5.152 4.556 -0.000 0.000 0.362 3 H C -0.737 174.631 175.328 0.068 0.000 1.233 3 H CA -0.641 55.437 56.048 0.051 0.000 1.124 3 H CB 1.936 31.724 29.762 0.043 0.000 1.850 3 H HN 0.709 nan 8.280 nan 0.000 0.549 4 S N 1.097 116.936 115.700 0.231 0.000 2.588 4 S HA 0.646 5.116 4.470 -0.000 0.000 0.275 4 S C -0.700 174.026 174.600 0.211 0.000 1.130 4 S CA -0.950 57.360 58.200 0.183 0.000 0.855 4 S CB 2.830 66.108 63.200 0.131 0.000 1.116 4 S HN 0.590 nan 8.310 nan 0.000 0.472 5 M N 2.044 121.765 119.600 0.201 0.000 2.393 5 M HA 0.666 5.146 4.480 -0.000 0.000 0.316 5 M C -1.491 174.885 176.300 0.127 0.000 1.087 5 M CA -0.400 55.039 55.300 0.232 0.000 0.937 5 M CB 1.532 34.314 32.600 0.304 0.000 1.668 5 M HN 0.761 nan 8.290 nan 0.000 0.438 6 R N 3.274 123.787 120.500 0.021 0.000 2.673 6 R HA 0.431 4.771 4.340 -0.000 0.000 0.281 6 R C -2.113 173.860 176.300 -0.546 0.000 0.991 6 R CA -0.568 55.347 56.100 -0.307 0.000 0.896 6 R CB 1.864 31.863 30.300 -0.503 0.000 1.201 6 R HN 0.725 nan 8.270 nan 0.000 0.457 7 Y N 1.402 121.286 120.300 -0.692 0.000 2.360 7 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 7 Y C -0.170 175.248 175.900 -0.803 0.000 1.039 7 Y CA -0.496 57.245 58.100 -0.598 0.000 1.109 7 Y CB 1.474 39.510 38.460 -0.707 0.000 1.201 7 Y HN 0.360 nan 8.280 nan 0.000 0.458 8 F N 3.127 123.100 119.950 0.039 0.000 2.460 8 F HA 0.423 4.950 4.527 -0.000 0.000 0.341 8 F C -1.128 174.780 175.800 0.181 0.000 1.130 8 F CA -1.152 56.868 58.000 0.034 0.000 0.962 8 F CB 0.786 39.800 39.000 0.023 0.000 1.171 8 F HN 0.287 nan 8.300 nan 0.000 0.436 9 Y N 1.086 121.450 120.300 0.107 0.000 2.377 9 Y HA 0.594 5.143 4.550 -0.000 0.000 0.339 9 Y C 0.178 175.978 175.900 -0.168 0.000 1.011 9 Y CA -1.972 56.040 58.100 -0.146 0.000 1.093 9 Y CB 2.035 40.454 38.460 -0.068 0.000 1.201 9 Y HN 0.377 nan 8.280 nan 0.000 0.455 10 T N 2.589 117.036 114.554 -0.178 0.000 2.840 10 T HA 0.765 5.115 4.350 -0.000 0.000 0.287 10 T C -0.664 173.931 174.700 -0.175 0.000 0.991 10 T CA -0.692 61.340 62.100 -0.114 0.000 0.964 10 T CB 1.208 70.030 68.868 -0.077 0.000 0.954 10 T HN 0.688 nan 8.240 nan 0.000 0.438 11 A N 4.126 126.927 122.820 -0.031 0.000 2.330 11 A HA 0.866 5.186 4.320 -0.000 0.000 0.313 11 A C -0.611 177.043 177.584 0.117 0.000 1.124 11 A CA -0.810 51.282 52.037 0.092 0.000 0.774 11 A CB 0.699 19.831 19.000 0.221 0.000 1.198 11 A HN 0.826 nan 8.150 nan 0.000 0.465 12 M N 2.714 122.375 119.600 0.101 0.000 2.142 12 M HA 0.335 4.815 4.480 -0.000 0.000 0.299 12 M C 0.242 176.595 176.300 0.087 0.000 0.960 12 M CA -0.287 55.058 55.300 0.075 0.000 0.920 12 M CB 2.311 34.926 32.600 0.026 0.000 1.541 12 M HN 0.773 nan 8.290 nan 0.000 0.429 13 S N 2.834 118.594 115.700 0.101 0.000 2.617 13 S HA 0.765 5.235 4.470 -0.000 0.000 0.269 13 S C -0.107 174.520 174.600 0.045 0.000 1.292 13 S CA -0.825 57.430 58.200 0.091 0.000 1.010 13 S CB 0.860 64.140 63.200 0.132 0.000 0.944 13 S HN 0.858 nan 8.310 nan 0.000 0.536 14 R N -0.669 119.854 120.500 0.038 0.000 2.994 14 R HA 0.313 4.653 4.340 -0.000 0.000 0.219 14 R C -3.351 172.960 176.300 0.018 0.000 1.645 14 R CA -1.312 54.797 56.100 0.014 0.000 1.362 14 R CB -0.038 30.267 30.300 0.009 0.000 1.572 14 R HN 0.403 nan 8.270 nan 0.000 0.659 15 P HA 0.056 nan 4.420 nan 0.000 0.267 15 P C 0.831 178.140 177.300 0.014 0.000 1.205 15 P CA 1.512 64.627 63.100 0.025 0.000 0.765 15 P CB 1.211 32.931 31.700 0.033 0.000 0.828 16 G N 3.645 112.454 108.800 0.015 0.000 2.194 16 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 16 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 16 G C 0.607 175.511 174.900 0.007 0.000 0.987 16 G CA -0.332 44.774 45.100 0.009 0.000 0.635 16 G HN 0.580 nan 8.290 nan 0.000 0.520 17 R N 0.295 120.800 120.500 0.009 0.000 2.727 17 R HA 0.504 4.843 4.340 -0.000 0.000 0.410 17 R C 1.013 177.319 176.300 0.011 0.000 1.101 17 R CA 0.361 56.465 56.100 0.006 0.000 1.045 17 R CB 0.676 30.976 30.300 0.001 0.000 1.380 17 R HN 1.489 nan 8.270 nan 0.000 0.587 18 G N 1.098 109.907 108.800 0.015 0.000 2.698 18 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 18 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 18 G C -0.683 174.235 174.900 0.030 0.000 1.345 18 G CA -0.872 44.240 45.100 0.020 0.000 0.871 18 G HN 0.143 nan 8.290 nan 0.000 0.540 19 E N 0.850 121.071 120.200 0.036 0.000 2.374 19 E HA 0.411 4.761 4.350 -0.000 0.000 0.260 19 E C -2.019 174.619 176.600 0.063 0.000 1.101 19 E CA -1.358 55.072 56.400 0.049 0.000 0.907 19 E CB 0.281 30.011 29.700 0.050 0.000 1.014 19 E HN 0.244 nan 8.360 nan 0.000 0.427 20 P HA 0.009 nan 4.420 nan 0.000 0.265 20 P C -0.239 177.134 177.300 0.121 0.000 1.193 20 P CA 0.353 63.515 63.100 0.103 0.000 0.765 20 P CB 0.396 32.176 31.700 0.134 0.000 0.823 21 R N 3.753 124.313 120.500 0.101 0.000 2.298 21 R HA 0.354 4.694 4.340 -0.000 0.000 0.310 21 R C -1.129 175.258 176.300 0.144 0.000 1.068 21 R CA -0.426 55.733 56.100 0.099 0.000 0.957 21 R CB 0.008 30.329 30.300 0.036 0.000 1.003 21 R HN 0.354 nan 8.270 nan 0.000 0.454 22 F N 6.403 126.372 119.950 0.031 0.000 2.444 22 F HA 0.499 5.026 4.527 -0.000 0.000 0.342 22 F C -1.071 174.738 175.800 0.014 0.000 1.121 22 F CA -0.769 57.236 58.000 0.009 0.000 0.997 22 F CB 0.868 39.894 39.000 0.044 0.000 1.130 22 F HN 0.366 nan 8.300 nan 0.000 0.454 23 I N 5.670 125.814 120.570 -0.710 0.000 2.465 23 I HA 0.670 4.840 4.170 -0.000 0.000 0.291 23 I C -0.747 174.857 176.117 -0.854 0.000 1.014 23 I CA -0.906 60.061 61.300 -0.556 0.000 1.093 23 I CB 1.916 39.748 38.000 -0.280 0.000 1.267 23 I HN 0.751 nan 8.210 nan 0.000 0.431 24 A N 6.125 128.570 122.820 -0.625 0.000 2.371 24 A HA 0.877 5.197 4.320 -0.000 0.000 0.311 24 A C -0.812 176.667 177.584 -0.176 0.000 1.068 24 A CA -0.572 51.201 52.037 -0.439 0.000 0.744 24 A CB 1.680 20.160 19.000 -0.867 0.000 1.239 24 A HN 0.590 nan 8.150 nan 0.000 0.435 25 V N -0.387 119.567 119.914 0.068 0.000 2.876 25 V HA 0.999 5.119 4.120 -0.000 0.000 0.312 25 V C 0.072 176.245 176.094 0.131 0.000 1.085 25 V CA -0.134 62.204 62.300 0.063 0.000 0.945 25 V CB 1.553 33.440 31.823 0.106 0.000 1.017 25 V HN 1.483 nan 8.190 nan 0.000 0.428 26 G N 1.667 110.329 108.800 -0.230 0.000 2.495 26 G HA2 0.714 4.674 3.960 -0.000 0.000 0.318 26 G HA3 0.714 4.674 3.960 -0.000 0.000 0.318 26 G C -1.949 172.699 174.900 -0.420 0.000 1.257 26 G CA -0.692 44.024 45.100 -0.640 0.000 0.962 26 G HN 0.727 nan 8.290 nan 0.000 0.483 27 Y N 0.280 120.598 120.300 0.030 0.000 2.499 27 Y HA 0.509 5.058 4.550 -0.000 0.000 0.347 27 Y C -0.128 176.085 175.900 0.521 0.000 0.987 27 Y CA -0.879 57.452 58.100 0.385 0.000 1.044 27 Y CB 3.009 41.685 38.460 0.359 0.000 1.245 27 Y HN 0.362 nan 8.280 nan 0.000 0.461 28 V N 4.292 124.604 119.914 0.663 0.000 2.384 28 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 28 V C -0.210 176.152 176.094 0.447 0.000 1.020 28 V CA -0.706 61.851 62.300 0.428 0.000 0.850 28 V CB 0.755 32.717 31.823 0.230 0.000 0.987 28 V HN 0.985 nan 8.190 nan 0.000 0.436 29 D N 3.374 123.997 120.400 0.371 0.000 3.608 29 D HA -0.236 4.403 4.640 -0.000 0.000 0.152 29 D C 0.452 176.984 176.300 0.387 0.000 0.971 29 D CA 1.708 55.902 54.000 0.323 0.000 1.072 29 D CB -0.284 40.723 40.800 0.346 0.000 0.507 29 D HN 0.703 nan 8.370 nan 0.000 0.520 30 D N 0.798 121.442 120.400 0.407 0.000 2.460 30 D HA 0.142 4.782 4.640 -0.000 0.000 0.229 30 D C -0.277 176.474 176.300 0.751 0.000 1.170 30 D CA 0.425 54.726 54.000 0.502 0.000 0.827 30 D CB 0.120 41.084 40.800 0.274 0.000 0.973 30 D HN 0.045 nan 8.370 nan 0.000 0.496 31 T N 0.950 115.922 114.554 0.696 0.000 2.809 31 T HA 0.157 4.507 4.350 -0.000 0.000 0.296 31 T C 0.029 174.873 174.700 0.240 0.000 1.015 31 T CA -0.543 61.852 62.100 0.492 0.000 0.954 31 T CB 2.374 71.546 68.868 0.506 0.000 0.950 31 T HN -0.020 nan 8.240 nan 0.000 0.450 32 Q N 2.533 122.192 119.800 -0.236 0.000 2.352 32 Q HA 0.308 4.648 4.340 -0.000 0.000 0.260 32 Q C -0.142 175.734 176.000 -0.207 0.000 0.976 32 Q CA -0.086 55.290 55.803 -0.712 0.000 0.881 32 Q CB 0.370 28.599 28.738 -0.849 0.000 1.235 32 Q HN 0.848 nan 8.270 nan 0.000 0.419 33 F N 1.855 121.609 119.950 -0.327 0.000 2.831 33 F HA 0.491 5.018 4.527 -0.000 0.000 0.334 33 F C -0.690 174.999 175.800 -0.185 0.000 1.071 33 F CA -0.511 57.269 58.000 -0.367 0.000 1.172 33 F CB 0.791 39.449 39.000 -0.570 0.000 1.054 33 F HN 0.259 nan 8.300 nan 0.000 0.572 34 V N 2.200 121.785 119.914 -0.549 0.000 3.048 34 V HA 0.676 4.796 4.120 -0.000 0.000 0.303 34 V C -1.556 174.438 176.094 -0.165 0.000 1.214 34 V CA -0.824 61.341 62.300 -0.224 0.000 0.984 34 V CB 2.463 34.179 31.823 -0.178 0.000 1.054 34 V HN 0.526 nan 8.190 nan 0.000 0.430 35 R N 4.165 124.652 120.500 -0.022 0.000 2.740 35 R HA 0.801 5.141 4.340 -0.000 0.000 0.273 35 R C -2.182 174.146 176.300 0.046 0.000 0.998 35 R CA -0.679 55.393 56.100 -0.048 0.000 0.900 35 R CB 2.203 32.453 30.300 -0.083 0.000 1.223 35 R HN 0.682 nan 8.270 nan 0.000 0.466 36 F N 1.360 121.170 119.950 -0.234 0.000 2.596 36 F HA 0.426 4.952 4.527 -0.000 0.000 0.311 36 F C -1.867 173.825 175.800 -0.180 0.000 1.116 36 F CA -0.569 57.322 58.000 -0.182 0.000 0.957 36 F CB 2.475 41.295 39.000 -0.300 0.000 1.250 36 F HN 0.728 nan 8.300 nan 0.000 0.444 37 D N 2.643 122.607 120.400 -0.727 0.000 2.686 37 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 37 D C 0.389 176.341 176.300 -0.580 0.000 1.260 37 D CA -0.013 53.718 54.000 -0.449 0.000 0.910 37 D CB 2.106 42.741 40.800 -0.275 0.000 1.323 37 D HN 0.517 nan 8.370 nan 0.000 0.561 38 S N 2.366 117.932 115.700 -0.224 0.000 2.469 38 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 38 S C 0.957 175.509 174.600 -0.079 0.000 0.998 38 S CA 0.716 58.879 58.200 -0.061 0.000 0.957 38 S CB 0.098 63.438 63.200 0.233 0.000 0.764 38 S HN 0.371 nan 8.310 nan 0.000 0.514 39 D N 1.992 122.333 120.400 -0.098 0.000 2.349 39 D HA 0.396 5.036 4.640 -0.000 0.000 0.215 39 D C 0.848 177.088 176.300 -0.100 0.000 1.016 39 D CA 0.440 54.395 54.000 -0.074 0.000 0.870 39 D CB 0.002 40.767 40.800 -0.057 0.000 0.917 39 D HN 0.605 nan 8.370 nan 0.000 0.524 40 A N 0.458 123.182 122.820 -0.159 0.000 2.466 40 A HA 0.384 4.704 4.320 -0.000 0.000 0.238 40 A C 1.731 179.253 177.584 -0.102 0.000 1.074 40 A CA 0.440 52.389 52.037 -0.146 0.000 0.774 40 A CB 0.450 19.327 19.000 -0.204 0.000 1.015 40 A HN 0.159 nan 8.150 nan 0.000 0.498 41 A N 1.329 124.103 122.820 -0.077 0.000 1.917 41 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 41 A C 1.562 179.118 177.584 -0.046 0.000 1.182 41 A CA 2.280 54.285 52.037 -0.053 0.000 0.633 41 A CB -0.328 18.645 19.000 -0.045 0.000 0.819 41 A HN 1.541 nan 8.150 nan 0.000 0.448 42 S N -0.004 115.663 115.700 -0.056 0.000 2.279 42 S HA 0.496 4.966 4.470 -0.000 0.000 0.176 42 S C -3.087 171.482 174.600 -0.051 0.000 1.554 42 S CA -1.568 56.610 58.200 -0.036 0.000 1.242 42 S CB 0.354 63.543 63.200 -0.019 0.000 1.163 42 S HN 0.052 nan 8.310 nan 0.000 0.449 43 P HA 0.107 nan 4.420 nan 0.000 0.258 43 P C -0.582 176.718 177.300 -0.001 0.000 1.172 43 P CA 0.437 63.416 63.100 -0.201 0.000 0.762 43 P CB 0.102 31.668 31.700 -0.223 0.000 0.764 44 R N 0.542 121.033 120.500 -0.015 0.000 2.680 44 R HA 0.548 4.887 4.340 -0.000 0.000 0.269 44 R C -1.226 175.274 176.300 0.333 0.000 1.026 44 R CA -0.853 55.387 56.100 0.233 0.000 0.889 44 R CB 0.377 30.748 30.300 0.118 0.000 1.241 44 R HN 0.108 nan 8.270 nan 0.000 0.463 45 T N 2.029 116.909 114.554 0.543 0.000 2.888 45 T HA 0.125 4.475 4.350 -0.000 0.000 0.301 45 T C -0.424 174.483 174.700 0.344 0.000 1.001 45 T CA 0.051 62.495 62.100 0.574 0.000 1.147 45 T CB 0.536 69.833 68.868 0.715 0.000 0.931 45 T HN 0.443 nan 8.240 nan 0.000 0.541 46 E N 3.671 123.995 120.200 0.207 0.000 2.256 46 E HA 0.357 4.706 4.350 -0.000 0.000 0.267 46 E C -2.456 174.154 176.600 0.016 0.000 0.892 46 E CA -2.514 53.861 56.400 -0.042 0.000 0.775 46 E CB 1.844 31.496 29.700 -0.081 0.000 1.207 46 E HN 0.351 nan 8.360 nan 0.000 0.420 47 P HA 0.156 nan 4.420 nan 0.000 0.275 47 P C -0.300 176.957 177.300 -0.072 0.000 1.228 47 P CA -0.293 62.811 63.100 0.007 0.000 0.786 47 P CB 1.041 32.673 31.700 -0.113 0.000 0.927 48 R N 0.569 121.013 120.500 -0.094 0.000 2.549 48 R HA 0.490 4.830 4.340 -0.000 0.000 0.361 48 R C 0.025 176.204 176.300 -0.202 0.000 0.969 48 R CA -0.225 55.786 56.100 -0.148 0.000 1.158 48 R CB 0.803 31.007 30.300 -0.160 0.000 1.456 48 R HN 0.553 nan 8.270 nan 0.000 0.540 49 A N 0.950 123.583 122.820 -0.311 0.000 2.486 49 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 49 A C -2.304 174.979 177.584 -0.501 0.000 1.048 49 A CA -1.288 50.459 52.037 -0.483 0.000 0.696 49 A CB 2.020 20.487 19.000 -0.889 0.000 1.278 49 A HN -0.205 nan 8.150 nan 0.000 0.405 50 P HA -0.144 nan 4.420 nan 0.000 0.216 50 P C 1.302 178.555 177.300 -0.079 0.000 1.150 50 P CA 1.631 64.648 63.100 -0.138 0.000 0.837 50 P CB -0.038 31.649 31.700 -0.021 0.000 0.786 51 W N -1.543 119.777 121.300 0.034 0.000 2.699 51 W HA 0.112 4.772 4.660 -0.000 0.000 0.249 51 W C 1.117 177.662 176.519 0.043 0.000 1.280 51 W CA -0.084 57.278 57.345 0.029 0.000 1.345 51 W CB -1.202 28.260 29.460 0.003 0.000 1.128 51 W HN -0.072 nan 8.180 nan 0.000 0.642 52 I N 1.704 122.183 120.570 -0.152 0.000 3.226 52 I HA -0.050 4.120 4.170 -0.000 0.000 0.277 52 I C 2.147 178.394 176.117 0.217 0.000 1.243 52 I CA 0.911 62.208 61.300 -0.005 0.000 1.459 52 I CB -0.272 37.645 38.000 -0.139 0.000 1.093 52 I HN -0.120 nan 8.210 nan 0.000 0.453 53 E N 0.256 120.552 120.200 0.159 0.000 2.265 53 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 53 E C 1.731 178.466 176.600 0.226 0.000 0.996 53 E CA 1.067 57.582 56.400 0.192 0.000 0.832 53 E CB -0.129 29.603 29.700 0.054 0.000 0.756 53 E HN 0.707 nan 8.360 nan 0.000 0.491 54 Q N 0.906 120.821 119.800 0.191 0.000 2.435 54 Q HA 0.002 4.342 4.340 -0.000 0.000 0.207 54 Q C 0.169 176.277 176.000 0.179 0.000 0.956 54 Q CA 0.385 56.288 55.803 0.167 0.000 0.917 54 Q CB 0.086 28.906 28.738 0.137 0.000 0.997 54 Q HN 0.027 nan 8.270 nan 0.000 0.497 55 E N 1.951 122.253 120.200 0.171 0.000 2.392 55 E HA 0.161 4.510 4.350 -0.000 0.000 0.264 55 E C 0.275 177.035 176.600 0.266 0.000 1.024 55 E CA 0.500 56.915 56.400 0.025 0.000 0.903 55 E CB 0.734 30.027 29.700 -0.679 0.000 0.963 55 E HN 0.364 nan 8.360 nan 0.000 0.432 56 G N 2.680 111.611 108.800 0.218 0.000 2.621 56 G HA2 0.167 4.127 3.960 -0.000 0.000 0.271 56 G HA3 0.167 4.127 3.960 -0.000 0.000 0.271 56 G C -1.586 173.552 174.900 0.397 0.000 1.236 56 G CA -0.969 44.301 45.100 0.284 0.000 0.958 56 G HN 0.287 nan 8.290 nan 0.000 0.512 57 P HA -0.079 nan 4.420 nan 0.000 0.216 57 P C 1.481 178.952 177.300 0.286 0.000 1.150 57 P CA 1.270 64.578 63.100 0.346 0.000 0.837 57 P CB 0.234 32.061 31.700 0.212 0.000 0.786 58 E N -1.822 118.504 120.200 0.211 0.000 2.110 58 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 58 E C 1.976 178.643 176.600 0.111 0.000 0.988 58 E CA 0.859 57.346 56.400 0.146 0.000 0.804 58 E CB -0.637 29.141 29.700 0.131 0.000 0.745 58 E HN 0.316 nan 8.360 nan 0.000 0.458 59 Y N 0.084 120.367 120.300 -0.028 0.000 2.097 59 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 59 Y C 1.720 177.445 175.900 -0.291 0.000 1.152 59 Y CA 1.873 59.832 58.100 -0.235 0.000 1.136 59 Y CB -0.393 37.832 38.460 -0.391 0.000 0.975 59 Y HN 0.064 nan 8.280 nan 0.000 0.498 60 W N 0.699 122.135 121.300 0.227 0.000 2.381 60 W HA -0.154 4.506 4.660 -0.000 0.000 0.301 60 W C 2.187 178.722 176.519 0.027 0.000 1.205 60 W CA 1.044 58.471 57.345 0.136 0.000 1.285 60 W CB -0.434 29.143 29.460 0.196 0.000 1.133 60 W HN 0.057 nan 8.180 nan 0.000 0.521 61 D N -0.136 120.395 120.400 0.218 0.000 2.117 61 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 61 D C 2.085 178.378 176.300 -0.010 0.000 0.982 61 D CA 1.232 55.299 54.000 0.112 0.000 0.828 61 D CB -0.484 40.376 40.800 0.101 0.000 0.967 61 D HN 0.176 nan 8.370 nan 0.000 0.464 62 R N 0.478 120.924 120.500 -0.090 0.000 2.075 62 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 62 R C 2.086 178.191 176.300 -0.326 0.000 1.126 62 R CA 0.693 56.679 56.100 -0.190 0.000 0.963 62 R CB -0.162 30.017 30.300 -0.202 0.000 0.858 62 R HN 0.234 nan 8.270 nan 0.000 0.435 63 N N -0.072 118.380 118.700 -0.413 0.000 2.069 63 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 63 N C 1.600 176.846 175.510 -0.439 0.000 1.031 63 N CA 1.916 54.641 53.050 -0.541 0.000 0.852 63 N CB -0.167 38.101 38.487 -0.365 0.000 1.018 63 N HN 0.191 nan 8.380 nan 0.000 0.423 64 T N 1.256 115.757 114.554 -0.088 0.000 2.746 64 T HA -0.165 4.184 4.350 -0.000 0.000 0.267 64 T C 1.918 176.550 174.700 -0.112 0.000 1.039 64 T CA 1.013 63.139 62.100 0.044 0.000 1.142 64 T CB -0.163 68.832 68.868 0.210 0.000 0.866 64 T HN 0.355 nan 8.240 nan 0.000 0.444 65 Q N 0.301 120.018 119.800 -0.138 0.000 2.084 65 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 65 Q C 2.285 178.130 176.000 -0.258 0.000 0.978 65 Q CA 1.361 57.073 55.803 -0.152 0.000 0.844 65 Q CB -0.292 28.373 28.738 -0.122 0.000 0.898 65 Q HN 0.527 nan 8.270 nan 0.000 0.426 66 I N 0.061 120.391 120.570 -0.401 0.000 2.179 66 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 66 I C 1.786 177.596 176.117 -0.511 0.000 1.088 66 I CA 1.091 62.094 61.300 -0.494 0.000 1.357 66 I CB -0.240 37.356 38.000 -0.672 0.000 1.051 66 I HN 0.208 nan 8.210 nan 0.000 0.409 67 F N 1.100 120.744 119.950 -0.510 0.000 2.259 67 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 67 F C 2.386 177.673 175.800 -0.856 0.000 1.088 67 F CA 0.988 58.484 58.000 -0.840 0.000 1.358 67 F CB -0.858 37.312 39.000 -1.383 0.000 1.040 67 F HN -0.069 nan 8.300 nan 0.000 0.505 68 K N -0.314 119.847 120.400 -0.397 0.000 2.026 68 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 68 K C 2.028 178.529 176.600 -0.165 0.000 1.048 68 K CA 1.940 58.145 56.287 -0.137 0.000 0.929 68 K CB -0.636 31.853 32.500 -0.018 0.000 0.713 68 K HN 0.161 nan 8.250 nan 0.000 0.439 69 T N 1.210 115.645 114.554 -0.198 0.000 2.708 69 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 69 T C 1.494 176.059 174.700 -0.225 0.000 1.037 69 T CA 1.603 63.597 62.100 -0.176 0.000 1.146 69 T CB -0.414 68.353 68.868 -0.168 0.000 0.865 69 T HN 0.342 nan 8.240 nan 0.000 0.435 70 N N 0.428 118.927 118.700 -0.335 0.000 2.104 70 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 70 N C 1.920 177.100 175.510 -0.550 0.000 1.024 70 N CA 1.473 54.268 53.050 -0.426 0.000 0.853 70 N CB -0.257 37.816 38.487 -0.691 0.000 1.008 70 N HN 0.287 nan 8.380 nan 0.000 0.424 71 T N 1.178 115.335 114.554 -0.661 0.000 2.699 71 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 71 T C 1.795 176.445 174.700 -0.083 0.000 1.036 71 T CA 1.119 63.016 62.100 -0.338 0.000 1.147 71 T CB -0.163 68.687 68.868 -0.031 0.000 0.862 71 T HN 0.256 nan 8.240 nan 0.000 0.446 72 Q N 0.599 120.345 119.800 -0.089 0.000 2.083 72 Q HA -0.025 4.315 4.340 -0.000 0.000 0.198 72 Q C 2.673 178.646 176.000 -0.045 0.000 0.969 72 Q CA 1.343 57.122 55.803 -0.041 0.000 0.838 72 Q CB -1.135 27.574 28.738 -0.048 0.000 0.900 72 Q HN 0.511 nan 8.270 nan 0.000 0.436 73 T N 0.709 115.208 114.554 -0.092 0.000 2.720 73 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 73 T C 1.675 176.275 174.700 -0.166 0.000 1.037 73 T CA 1.313 63.330 62.100 -0.140 0.000 1.144 73 T CB -0.430 68.318 68.868 -0.200 0.000 0.864 73 T HN 0.269 nan 8.240 nan 0.000 0.444 74 Y N 1.330 121.612 120.300 -0.029 0.000 2.352 74 Y HA -0.003 4.546 4.550 -0.000 0.000 0.292 74 Y C 2.622 178.557 175.900 0.059 0.000 1.136 74 Y CA 0.724 58.864 58.100 0.065 0.000 1.227 74 Y CB -0.179 38.385 38.460 0.173 0.000 0.991 74 Y HN 0.084 nan 8.280 nan 0.000 0.545 75 R N -0.121 120.465 120.500 0.144 0.000 2.075 75 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 75 R C 2.154 178.471 176.300 0.029 0.000 1.126 75 R CA 1.550 57.706 56.100 0.093 0.000 0.963 75 R CB -0.275 30.067 30.300 0.070 0.000 0.858 75 R HN 0.409 nan 8.270 nan 0.000 0.435 76 E N 0.523 120.715 120.200 -0.013 0.000 2.051 76 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 76 E C 1.720 178.269 176.600 -0.086 0.000 0.991 76 E CA 1.558 57.927 56.400 -0.051 0.000 0.799 76 E CB 0.120 29.784 29.700 -0.060 0.000 0.748 76 E HN 0.163 nan 8.360 nan 0.000 0.449 77 S N 0.637 116.281 115.700 -0.093 0.000 2.368 77 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 77 S C 1.961 176.481 174.600 -0.134 0.000 1.030 77 S CA 0.976 59.097 58.200 -0.130 0.000 0.999 77 S CB -0.235 62.883 63.200 -0.138 0.000 0.844 77 S HN 0.255 nan 8.310 nan 0.000 0.459 78 L N 0.924 122.140 121.223 -0.011 0.000 2.046 78 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 78 L C 2.739 179.571 176.870 -0.064 0.000 1.077 78 L CA 1.260 56.114 54.840 0.024 0.000 0.747 78 L CB -0.382 41.758 42.059 0.135 0.000 0.896 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 R N -0.293 120.164 120.500 -0.072 0.000 2.081 79 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 79 R C 2.121 178.286 176.300 -0.226 0.000 1.131 79 R CA 1.521 57.559 56.100 -0.102 0.000 0.960 79 R CB -0.468 29.790 30.300 -0.070 0.000 0.856 79 R HN 0.416 nan 8.270 nan 0.000 0.436 80 N N 0.757 119.261 118.700 -0.328 0.000 2.084 80 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 80 N C 1.723 176.607 175.510 -1.044 0.000 1.030 80 N CA 1.164 53.834 53.050 -0.634 0.000 0.849 80 N CB -0.287 37.841 38.487 -0.598 0.000 1.012 80 N HN 0.054 nan 8.380 nan 0.000 0.423 81 L N 1.131 121.872 121.223 -0.804 0.000 2.141 81 L HA 0.013 4.352 4.340 -0.000 0.000 0.209 81 L C 2.413 179.059 176.870 -0.373 0.000 1.094 81 L CA 1.043 55.436 54.840 -0.746 0.000 0.763 81 L CB -0.513 40.977 42.059 -0.948 0.000 0.908 81 L HN 0.143 nan 8.230 nan 0.000 0.437 82 R N -0.437 119.906 120.500 -0.261 0.000 2.091 82 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 82 R C 2.184 178.443 176.300 -0.069 0.000 1.136 82 R CA 1.559 57.594 56.100 -0.109 0.000 0.959 82 R CB -0.604 29.653 30.300 -0.071 0.000 0.856 82 R HN 0.439 nan 8.270 nan 0.000 0.437 83 G N -0.419 108.288 108.800 -0.155 0.000 2.402 83 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 83 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 83 G C 0.902 175.799 174.900 -0.005 0.000 1.162 83 G CA 0.498 45.547 45.100 -0.085 0.000 0.777 83 G HN 0.317 nan 8.290 nan 0.000 0.539 84 Y N -0.440 119.761 120.300 -0.165 0.000 2.333 84 Y HA 0.027 4.577 4.550 -0.000 0.000 0.290 84 Y C 1.707 177.384 175.900 -0.371 0.000 1.144 84 Y CA -0.185 57.734 58.100 -0.302 0.000 1.228 84 Y CB -0.578 37.609 38.460 -0.454 0.000 0.985 84 Y HN 0.318 nan 8.280 nan 0.000 0.542 85 Y N -0.380 119.976 120.300 0.093 0.000 2.507 85 Y HA 0.163 4.713 4.550 -0.000 0.000 0.254 85 Y C 0.310 176.242 175.900 0.054 0.000 1.171 85 Y CA -0.774 57.374 58.100 0.081 0.000 1.238 85 Y CB -0.783 37.740 38.460 0.106 0.000 1.148 85 Y HN 0.134 nan 8.280 nan 0.000 0.525 86 N N 0.195 118.977 118.700 0.135 0.000 2.735 86 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 86 N C -0.574 174.995 175.510 0.098 0.000 1.083 86 N CA 0.445 53.551 53.050 0.093 0.000 0.703 86 N CB -1.117 37.419 38.487 0.082 0.000 1.005 86 N HN 0.485 nan 8.380 nan 0.000 0.550 87 Q N 0.336 120.197 119.800 0.102 0.000 2.260 87 Q HA 0.451 4.791 4.340 -0.000 0.000 0.242 87 Q C 0.405 176.457 176.000 0.086 0.000 0.932 87 Q CA -0.559 55.304 55.803 0.100 0.000 0.891 87 Q CB 1.069 29.852 28.738 0.074 0.000 1.222 87 Q HN 0.396 nan 8.270 nan 0.000 0.453 88 S N 0.337 116.099 115.700 0.103 0.000 2.592 88 S HA 0.075 4.545 4.470 -0.000 0.000 0.271 88 S C 0.475 175.136 174.600 0.102 0.000 1.326 88 S CA -0.558 57.693 58.200 0.085 0.000 1.024 88 S CB 0.904 64.147 63.200 0.073 0.000 0.921 88 S HN 0.660 nan 8.310 nan 0.000 0.527 89 E N 1.024 121.268 120.200 0.073 0.000 2.516 89 E HA -0.019 4.331 4.350 -0.000 0.000 0.199 89 E C 1.824 178.469 176.600 0.075 0.000 1.069 89 E CA 0.623 57.066 56.400 0.073 0.000 0.876 89 E CB -0.249 29.479 29.700 0.046 0.000 0.843 89 E HN 0.809 nan 8.360 nan 0.000 0.530 90 A N 1.277 124.139 122.820 0.069 0.000 2.021 90 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 90 A C 1.421 179.025 177.584 0.033 0.000 1.163 90 A CA 0.717 52.780 52.037 0.045 0.000 0.676 90 A CB -0.053 18.966 19.000 0.032 0.000 0.818 90 A HN 0.214 nan 8.150 nan 0.000 0.453 91 G N -0.611 108.225 108.800 0.060 0.000 2.448 91 G HA2 0.421 4.381 3.960 -0.000 0.000 0.285 91 G HA3 0.421 4.381 3.960 -0.000 0.000 0.285 91 G C -0.105 174.714 174.900 -0.135 0.000 1.176 91 G CA 0.261 45.328 45.100 -0.055 0.000 0.852 91 G HN 0.220 nan 8.290 nan 0.000 0.530 92 S N 0.140 115.669 115.700 -0.285 0.000 2.537 92 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 92 S C -0.433 173.826 174.600 -0.569 0.000 1.272 92 S CA -0.654 57.395 58.200 -0.252 0.000 1.050 92 S CB 0.190 63.295 63.200 -0.159 0.000 0.961 92 S HN 0.584 nan 8.310 nan 0.000 0.496 93 H N 2.564 121.622 119.070 -0.021 0.000 2.985 93 H HA 0.535 5.090 4.556 -0.000 0.000 0.360 93 H C -0.872 174.438 175.328 -0.030 0.000 1.221 93 H CA -0.622 55.374 56.048 -0.086 0.000 1.121 93 H CB 1.486 31.230 29.762 -0.029 0.000 1.854 93 H HN 0.511 nan 8.280 nan 0.000 0.551 94 I N 2.473 123.061 120.570 0.031 0.000 2.533 94 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 94 I C -0.363 175.858 176.117 0.174 0.000 1.056 94 I CA -0.511 60.837 61.300 0.079 0.000 1.057 94 I CB 2.253 40.259 38.000 0.010 0.000 1.240 94 I HN 0.215 nan 8.210 nan 0.000 0.423 95 I N 5.562 126.287 120.570 0.258 0.000 2.412 95 I HA 0.377 4.547 4.170 -0.000 0.000 0.296 95 I C -0.452 175.806 176.117 0.235 0.000 0.987 95 I CA -0.465 61.024 61.300 0.315 0.000 1.180 95 I CB 1.767 40.014 38.000 0.412 0.000 1.340 95 I HN 0.520 nan 8.210 nan 0.000 0.455 96 Q N 4.540 124.485 119.800 0.242 0.000 2.377 96 Q HA 0.670 5.009 4.340 -0.000 0.000 0.271 96 Q C -0.912 175.263 176.000 0.292 0.000 1.077 96 Q CA -1.010 54.923 55.803 0.217 0.000 0.820 96 Q CB 2.977 31.820 28.738 0.176 0.000 1.347 96 Q HN 0.355 nan 8.270 nan 0.000 0.444 97 R N 2.193 122.863 120.500 0.283 0.000 2.574 97 R HA 0.519 4.859 4.340 -0.000 0.000 0.288 97 R C -1.831 174.556 176.300 0.144 0.000 1.004 97 R CA -0.469 55.804 56.100 0.288 0.000 0.895 97 R CB 1.511 32.056 30.300 0.409 0.000 1.191 97 R HN 0.638 nan 8.270 nan 0.000 0.444 98 M N 6.279 125.955 119.600 0.126 0.000 2.253 98 M HA 0.425 4.905 4.480 -0.000 0.000 0.314 98 M C -1.929 174.397 176.300 0.044 0.000 1.019 98 M CA -0.695 54.556 55.300 -0.082 0.000 0.932 98 M CB 1.290 33.861 32.600 -0.048 0.000 1.606 98 M HN 0.757 nan 8.290 nan 0.000 0.430 99 Y N 2.214 122.439 120.300 -0.126 0.000 2.588 99 Y HA 0.935 5.485 4.550 -0.000 0.000 0.343 99 Y C -0.438 175.527 175.900 0.108 0.000 1.065 99 Y CA -0.313 57.816 58.100 0.048 0.000 1.038 99 Y CB 1.273 39.783 38.460 0.085 0.000 1.297 99 Y HN 1.001 nan 8.280 nan 0.000 0.467 100 G N -0.457 108.585 108.800 0.403 0.000 2.345 100 G HA2 0.409 4.369 3.960 -0.000 0.000 0.285 100 G HA3 0.409 4.369 3.960 -0.000 0.000 0.285 100 G C -1.602 173.498 174.900 0.335 0.000 1.297 100 G CA -0.472 44.841 45.100 0.354 0.000 0.875 100 G HN 1.536 nan 8.290 nan 0.000 0.506 101 c N -0.873 117.882 118.600 0.259 0.000 2.707 101 c HA 0.916 5.486 4.570 -0.000 0.000 0.313 101 c C -1.243 172.967 174.090 0.200 0.000 1.209 101 c CA -1.244 55.210 56.329 0.208 0.000 1.635 101 c CB 1.707 44.287 42.510 0.117 0.000 2.206 101 c HN 0.706 nan 8.230 nan 0.000 0.485 102 D N 1.426 121.931 120.400 0.175 0.000 2.362 102 D HA 0.694 5.334 4.640 -0.000 0.000 0.247 102 D C -0.602 175.755 176.300 0.094 0.000 1.050 102 D CA -0.064 54.024 54.000 0.146 0.000 0.839 102 D CB 1.799 42.699 40.800 0.167 0.000 1.283 102 D HN 0.584 nan 8.370 nan 0.000 0.477 103 L N 0.858 122.136 121.223 0.092 0.000 2.334 103 L HA 0.669 5.008 4.340 -0.000 0.000 0.273 103 L C 1.205 178.103 176.870 0.047 0.000 1.013 103 L CA -1.034 53.847 54.840 0.068 0.000 0.816 103 L CB 1.821 43.932 42.059 0.087 0.000 1.278 103 L HN 0.322 nan 8.230 nan 0.000 0.431 104 G N 0.683 109.499 108.800 0.027 0.000 2.588 104 G HA2 0.316 4.276 3.960 -0.000 0.000 0.281 104 G HA3 0.316 4.276 3.960 -0.000 0.000 0.281 104 G C -1.731 173.176 174.900 0.012 0.000 1.236 104 G CA -0.912 44.193 45.100 0.008 0.000 0.969 104 G HN 0.476 nan 8.290 nan 0.000 0.504 105 P HA -0.110 nan 4.420 nan 0.000 0.219 105 P C 0.886 178.200 177.300 0.022 0.000 1.146 105 P CA 1.536 64.637 63.100 0.001 0.000 0.808 105 P CB 0.095 31.787 31.700 -0.013 0.000 0.779 106 D N -1.301 119.107 120.400 0.014 0.000 2.347 106 D HA 0.030 4.670 4.640 -0.000 0.000 0.213 106 D C 1.534 177.842 176.300 0.014 0.000 0.985 106 D CA 0.989 54.995 54.000 0.010 0.000 0.879 106 D CB -0.954 39.847 40.800 0.001 0.000 0.919 106 D HN 0.280 nan 8.370 nan 0.000 0.526 107 G N 0.194 109.010 108.800 0.027 0.000 2.159 107 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.227 107 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.227 107 G C 0.149 175.054 174.900 0.009 0.000 0.986 107 G CA -0.175 44.939 45.100 0.024 0.000 0.651 107 G HN 0.439 nan 8.290 nan 0.000 0.523 108 R N -0.505 119.999 120.500 0.007 0.000 2.459 108 R HA 0.596 4.936 4.340 -0.000 0.000 0.281 108 R C 0.471 176.774 176.300 0.005 0.000 1.050 108 R CA -0.876 55.223 56.100 -0.002 0.000 1.055 108 R CB 1.101 31.397 30.300 -0.006 0.000 1.045 108 R HN 0.246 nan 8.270 nan 0.000 0.495 109 L N 3.113 124.334 121.223 -0.002 0.000 2.513 109 L HA -0.036 4.303 4.340 -0.000 0.000 0.272 109 L C 0.348 177.218 176.870 -0.000 0.000 1.187 109 L CA 0.806 55.647 54.840 0.001 0.000 0.895 109 L CB 0.270 42.322 42.059 -0.011 0.000 1.147 109 L HN 0.692 nan 8.230 nan 0.000 0.483 110 L N 4.781 126.010 121.223 0.010 0.000 2.189 110 L HA 0.236 4.576 4.340 -0.000 0.000 0.199 110 L C 0.755 177.616 176.870 -0.014 0.000 1.074 110 L CA 0.483 55.325 54.840 0.004 0.000 0.783 110 L CB -0.091 41.981 42.059 0.021 0.000 0.955 110 L HN 0.839 nan 8.230 nan 0.000 0.460 111 R N -1.484 119.005 120.500 -0.018 0.000 2.728 111 R HA 0.522 4.862 4.340 -0.000 0.000 0.274 111 R C -1.002 175.231 176.300 -0.111 0.000 1.032 111 R CA -0.561 55.485 56.100 -0.090 0.000 0.866 111 R CB 0.633 30.843 30.300 -0.150 0.000 1.263 111 R HN -0.093 nan 8.270 nan 0.000 0.475 112 G N 0.211 108.904 108.800 -0.177 0.000 2.509 112 G HA2 0.659 4.619 3.960 -0.000 0.000 0.328 112 G HA3 0.659 4.619 3.960 -0.000 0.000 0.328 112 G C -1.201 173.507 174.900 -0.319 0.000 1.194 112 G CA -0.573 44.463 45.100 -0.107 0.000 0.967 112 G HN 0.550 nan 8.290 nan 0.000 0.488 113 H N -0.202 118.936 119.070 0.113 0.000 2.894 113 H HA 0.456 5.012 4.556 -0.000 0.000 0.367 113 H C -1.716 173.723 175.328 0.185 0.000 1.144 113 H CA -0.519 55.603 56.048 0.123 0.000 1.180 113 H CB 2.960 32.787 29.762 0.108 0.000 1.758 113 H HN 0.564 nan 8.280 nan 0.000 0.541 114 D N 2.094 122.673 120.400 0.299 0.000 2.861 114 D HA 0.196 4.836 4.640 -0.000 0.000 0.216 114 D C -1.294 175.213 176.300 0.344 0.000 1.323 114 D CA -0.397 53.794 54.000 0.318 0.000 0.917 114 D CB 1.564 42.515 40.800 0.252 0.000 1.582 114 D HN 0.694 nan 8.370 nan 0.000 0.576 115 Q N 0.802 120.812 119.800 0.350 0.000 2.594 115 Q HA 0.615 4.954 4.340 -0.000 0.000 0.278 115 Q C -1.838 174.375 176.000 0.355 0.000 0.961 115 Q CA -1.007 55.015 55.803 0.365 0.000 0.844 115 Q CB 1.247 30.165 28.738 0.300 0.000 1.475 115 Q HN 0.336 nan 8.270 nan 0.000 0.389 116 S N 0.370 116.304 115.700 0.390 0.000 2.570 116 S HA 0.984 5.454 4.470 -0.000 0.000 0.286 116 S C -0.940 173.887 174.600 0.378 0.000 1.099 116 S CA -0.184 58.252 58.200 0.392 0.000 0.913 116 S CB 2.005 65.481 63.200 0.459 0.000 1.085 116 S HN 1.095 nan 8.310 nan 0.000 0.480 117 A N 1.300 124.318 122.820 0.331 0.000 2.413 117 A HA 0.798 5.118 4.320 -0.000 0.000 0.307 117 A C -1.896 175.875 177.584 0.312 0.000 1.087 117 A CA -0.702 51.523 52.037 0.314 0.000 0.750 117 A CB 1.315 20.451 19.000 0.228 0.000 1.296 117 A HN 1.095 nan 8.150 nan 0.000 0.423 118 Y N 0.968 121.344 120.300 0.127 0.000 2.361 118 Y HA 0.424 4.973 4.550 -0.000 0.000 0.337 118 Y C -0.260 175.665 175.900 0.043 0.000 0.965 118 Y CA -0.994 57.128 58.100 0.037 0.000 1.091 118 Y CB 1.209 39.643 38.460 -0.044 0.000 1.182 118 Y HN 0.887 nan 8.280 nan 0.000 0.450 119 D N 4.428 124.636 120.400 -0.320 0.000 2.737 119 D HA -0.195 4.444 4.640 -0.000 0.000 0.233 119 D C 1.179 177.421 176.300 -0.096 0.000 1.155 119 D CA 2.004 55.838 54.000 -0.276 0.000 0.667 119 D CB -1.136 39.406 40.800 -0.429 0.000 1.060 119 D HN 1.259 nan 8.370 nan 0.000 0.427 120 G N -0.903 107.891 108.800 -0.010 0.000 2.176 120 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.253 120 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.253 120 G C 0.251 175.186 174.900 0.057 0.000 0.979 120 G CA 0.621 45.736 45.100 0.025 0.000 0.641 120 G HN 0.481 nan 8.290 nan 0.000 0.530 121 K N 0.628 121.081 120.400 0.087 0.000 2.259 121 K HA 0.428 4.747 4.320 -0.000 0.000 0.252 121 K C -0.745 175.970 176.600 0.191 0.000 0.936 121 K CA -1.068 55.289 56.287 0.117 0.000 0.810 121 K CB 1.212 33.771 32.500 0.099 0.000 1.143 121 K HN 0.067 nan 8.250 nan 0.000 0.427 122 D N 1.402 121.907 120.400 0.175 0.000 2.629 122 D HA -0.138 4.501 4.640 -0.000 0.000 0.228 122 D C -0.028 176.439 176.300 0.278 0.000 1.127 122 D CA 0.949 55.074 54.000 0.209 0.000 0.855 122 D CB 0.295 41.187 40.800 0.153 0.000 1.180 122 D HN 0.466 nan 8.370 nan 0.000 0.484 123 Y N 2.514 122.914 120.300 0.168 0.000 2.886 123 Y HA 0.420 4.970 4.550 -0.000 0.000 0.244 123 Y C -0.004 175.959 175.900 0.104 0.000 1.017 123 Y CA -0.061 58.133 58.100 0.157 0.000 1.389 123 Y CB 0.625 39.198 38.460 0.189 0.000 1.477 123 Y HN 0.431 nan 8.280 nan 0.000 0.466 124 I N 0.768 121.450 120.570 0.187 0.000 2.827 124 I HA 0.681 4.850 4.170 -0.000 0.000 0.298 124 I C -1.831 174.479 176.117 0.323 0.000 1.235 124 I CA -1.064 60.300 61.300 0.107 0.000 1.021 124 I CB 2.139 40.084 38.000 -0.093 0.000 1.259 124 I HN 0.167 nan 8.210 nan 0.000 0.427 125 A N 5.977 129.026 122.820 0.382 0.000 2.486 125 A HA 0.645 4.965 4.320 -0.000 0.000 0.300 125 A C -1.680 176.195 177.584 0.484 0.000 1.048 125 A CA -0.525 51.759 52.037 0.413 0.000 0.696 125 A CB 1.638 20.796 19.000 0.263 0.000 1.278 125 A HN 0.622 nan 8.150 nan 0.000 0.405 126 L N 2.207 123.643 121.223 0.355 0.000 2.410 126 L HA 0.252 4.591 4.340 -0.000 0.000 0.273 126 L C 0.146 176.972 176.870 -0.072 0.000 1.152 126 L CA 0.076 54.843 54.840 -0.121 0.000 0.855 126 L CB -0.047 41.870 42.059 -0.235 0.000 1.129 126 L HN 0.716 nan 8.230 nan 0.000 0.463 127 N N 3.069 121.678 118.700 -0.150 0.000 2.354 127 N HA -0.016 4.724 4.740 -0.000 0.000 0.246 127 N C 0.744 176.188 175.510 -0.110 0.000 1.285 127 N CA -0.116 52.884 53.050 -0.084 0.000 0.925 127 N CB 0.402 38.843 38.487 -0.077 0.000 1.174 127 N HN 0.702 nan 8.380 nan 0.000 0.478 128 E N 0.120 120.272 120.200 -0.081 0.000 2.265 128 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 128 E C 0.268 176.807 176.600 -0.102 0.000 0.996 128 E CA 1.052 57.392 56.400 -0.100 0.000 0.832 128 E CB 0.064 29.719 29.700 -0.076 0.000 0.756 128 E HN 0.552 nan 8.360 nan 0.000 0.491 129 D N 0.279 120.621 120.400 -0.098 0.000 2.350 129 D HA -0.196 4.444 4.640 -0.000 0.000 0.216 129 D C 1.047 177.275 176.300 -0.120 0.000 0.968 129 D CA 0.485 54.428 54.000 -0.096 0.000 0.894 129 D CB -0.448 40.301 40.800 -0.084 0.000 0.909 129 D HN 0.371 nan 8.370 nan 0.000 0.520 130 L N -0.377 120.751 121.223 -0.159 0.000 3.843 130 L HA -0.270 4.070 4.340 -0.000 0.000 0.411 130 L C 0.675 177.410 176.870 -0.225 0.000 1.205 130 L CA 0.683 55.410 54.840 -0.189 0.000 0.945 130 L CB -2.621 39.367 42.059 -0.119 0.000 1.929 130 L HN 0.417 nan 8.230 nan 0.000 0.934 131 S N -3.705 111.839 115.700 -0.261 0.000 2.661 131 S HA 0.257 4.727 4.470 -0.000 0.000 0.275 131 S C 0.333 174.770 174.600 -0.272 0.000 1.075 131 S CA 0.275 58.341 58.200 -0.223 0.000 1.251 131 S CB 0.940 64.069 63.200 -0.119 0.000 1.167 131 S HN 0.504 nan 8.310 nan 0.000 0.648 132 S N -0.378 115.113 115.700 -0.349 0.000 2.661 132 S HA 0.842 5.312 4.470 -0.000 0.000 0.285 132 S C -1.675 172.677 174.600 -0.413 0.000 1.138 132 S CA -0.938 57.092 58.200 -0.283 0.000 0.855 132 S CB 0.744 63.895 63.200 -0.082 0.000 1.136 132 S HN 0.456 nan 8.310 nan 0.000 0.484 133 W N 0.102 121.435 121.300 0.055 0.000 2.706 133 W HA 0.622 5.282 4.660 -0.000 0.000 0.346 133 W C -0.543 175.993 176.519 0.029 0.000 1.071 133 W CA -0.589 56.795 57.345 0.065 0.000 1.206 133 W CB 2.153 31.663 29.460 0.083 0.000 1.413 133 W HN 0.582 nan 8.180 nan 0.000 0.542 134 T N 2.358 117.087 114.554 0.291 0.000 2.791 134 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 134 T C -0.379 174.385 174.700 0.108 0.000 0.999 134 T CA -0.451 61.743 62.100 0.157 0.000 0.952 134 T CB 0.773 69.709 68.868 0.114 0.000 0.938 134 T HN 0.483 nan 8.240 nan 0.000 0.444 135 A N 2.083 124.911 122.820 0.013 0.000 2.305 135 A HA 0.777 5.096 4.320 -0.000 0.000 0.322 135 A C 1.272 178.794 177.584 -0.103 0.000 1.187 135 A CA -0.590 51.373 52.037 -0.123 0.000 0.825 135 A CB 0.664 19.544 19.000 -0.199 0.000 1.164 135 A HN 0.937 nan 8.150 nan 0.000 0.498 136 A N 1.848 124.587 122.820 -0.134 0.000 2.016 136 A HA 0.346 4.666 4.320 -0.000 0.000 0.217 136 A C 0.611 178.174 177.584 -0.035 0.000 1.162 136 A CA 1.730 53.742 52.037 -0.041 0.000 0.662 136 A CB -0.354 18.658 19.000 0.020 0.000 0.812 136 A HN 0.992 nan 8.150 nan 0.000 0.450 137 D N -4.993 115.350 120.400 -0.095 0.000 2.779 137 D HA 0.193 4.832 4.640 -0.000 0.000 0.331 137 D C 0.556 176.776 176.300 -0.133 0.000 1.331 137 D CA 0.290 54.259 54.000 -0.052 0.000 0.866 137 D CB -0.226 40.612 40.800 0.064 0.000 1.409 137 D HN -0.035 nan 8.370 nan 0.000 0.486 138 T N -3.099 111.389 114.554 -0.110 0.000 2.962 138 T HA 0.078 4.428 4.350 -0.000 0.000 0.270 138 T C 1.823 176.353 174.700 -0.283 0.000 1.088 138 T CA 1.306 63.304 62.100 -0.170 0.000 1.127 138 T CB -0.553 68.240 68.868 -0.124 0.000 0.883 138 T HN 0.586 nan 8.240 nan 0.000 0.493 139 A N 2.017 124.642 122.820 -0.324 0.000 1.855 139 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 139 A C 2.823 180.115 177.584 -0.487 0.000 1.191 139 A CA 1.586 53.332 52.037 -0.484 0.000 0.613 139 A CB -1.415 17.145 19.000 -0.733 0.000 0.829 139 A HN 0.716 nan 8.150 nan 0.000 0.442 140 A N -0.760 121.727 122.820 -0.555 0.000 2.019 140 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 140 A C 2.035 179.263 177.584 -0.593 0.000 1.164 140 A CA 1.536 53.017 52.037 -0.927 0.000 0.644 140 A CB -0.535 17.716 19.000 -1.248 0.000 0.805 140 A HN 0.678 nan 8.150 nan 0.000 0.449 141 Q N -0.623 118.918 119.800 -0.431 0.000 2.226 141 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 141 Q C 1.782 177.558 176.000 -0.373 0.000 0.975 141 Q CA 0.968 56.571 55.803 -0.333 0.000 0.866 141 Q CB -0.218 28.378 28.738 -0.236 0.000 0.915 141 Q HN 0.614 nan 8.270 nan 0.000 0.440 142 I N 0.339 120.618 120.570 -0.486 0.000 2.202 142 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 142 I C 2.140 177.956 176.117 -0.502 0.000 1.091 142 I CA 1.477 62.456 61.300 -0.536 0.000 1.368 142 I CB -1.474 35.993 38.000 -0.889 0.000 1.058 142 I HN 0.169 nan 8.210 nan 0.000 0.410 143 T N 0.532 114.744 114.554 -0.570 0.000 2.746 143 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 143 T C 1.869 176.058 174.700 -0.851 0.000 1.039 143 T CA 1.656 63.335 62.100 -0.703 0.000 1.142 143 T CB -0.277 68.155 68.868 -0.727 0.000 0.866 143 T HN 0.385 nan 8.240 nan 0.000 0.444 144 Q N 0.810 120.206 119.800 -0.672 0.000 2.096 144 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 144 Q C 2.485 178.305 176.000 -0.300 0.000 0.982 144 Q CA 1.470 56.951 55.803 -0.535 0.000 0.850 144 Q CB -0.090 28.456 28.738 -0.320 0.000 0.901 144 Q HN 0.406 nan 8.270 nan 0.000 0.422 145 R N 0.189 120.544 120.500 -0.241 0.000 2.073 145 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 145 R C 2.204 178.457 176.300 -0.079 0.000 1.134 145 R CA 1.783 57.806 56.100 -0.130 0.000 0.952 145 R CB -0.011 30.205 30.300 -0.139 0.000 0.850 145 R HN 0.170 nan 8.270 nan 0.000 0.433 146 K N -0.730 119.598 120.400 -0.121 0.000 2.103 146 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 146 K C 1.834 178.538 176.600 0.173 0.000 1.048 146 K CA 1.520 57.809 56.287 0.003 0.000 0.930 146 K CB -0.122 32.372 32.500 -0.010 0.000 0.716 146 K HN 0.321 nan 8.250 nan 0.000 0.444 147 W N 1.441 122.626 121.300 -0.191 0.000 2.523 147 W HA 0.027 4.687 4.660 -0.000 0.000 0.278 147 W C 1.775 178.280 176.519 -0.023 0.000 1.236 147 W CA 0.193 57.425 57.345 -0.189 0.000 1.306 147 W CB -0.552 28.595 29.460 -0.522 0.000 1.101 147 W HN 0.166 nan 8.180 nan 0.000 0.577 148 E N 0.158 120.478 120.200 0.200 0.000 2.072 148 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 148 E C 2.319 179.004 176.600 0.141 0.000 0.985 148 E CA 1.506 58.036 56.400 0.217 0.000 0.801 148 E CB -0.375 29.424 29.700 0.164 0.000 0.750 148 E HN 0.093 nan 8.360 nan 0.000 0.452 149 A N 1.107 123.984 122.820 0.095 0.000 1.972 149 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 149 A C 2.190 179.815 177.584 0.067 0.000 1.169 149 A CA 1.554 53.630 52.037 0.065 0.000 0.635 149 A CB -0.275 18.749 19.000 0.040 0.000 0.810 149 A HN 0.261 nan 8.150 nan 0.000 0.446 150 A N -1.726 121.145 122.820 0.086 0.000 2.308 150 A HA 0.330 4.650 4.320 -0.000 0.000 0.217 150 A C 0.874 178.491 177.584 0.055 0.000 1.216 150 A CA 0.004 52.075 52.037 0.058 0.000 0.864 150 A CB -0.091 18.937 19.000 0.047 0.000 0.902 150 A HN 0.333 nan 8.150 nan 0.000 0.499 151 R N -1.234 119.325 120.500 0.099 0.000 3.416 151 R HA -0.157 4.183 4.340 -0.000 0.000 0.263 151 R C 0.825 177.179 176.300 0.090 0.000 1.053 151 R CA 0.781 56.943 56.100 0.103 0.000 0.705 151 R CB -2.821 27.513 30.300 0.057 0.000 1.124 151 R HN 0.370 nan 8.270 nan 0.000 0.444 152 V N -0.125 119.861 119.914 0.119 0.000 2.407 152 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 152 V C 2.648 178.840 176.094 0.163 0.000 1.055 152 V CA 2.379 64.704 62.300 0.042 0.000 1.049 152 V CB -0.455 31.239 31.823 -0.215 0.000 0.662 152 V HN 0.645 nan 8.190 nan 0.000 0.455 153 A N -0.123 122.892 122.820 0.326 0.000 1.940 153 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 153 A C 2.110 179.679 177.584 -0.025 0.000 1.176 153 A CA 2.052 54.112 52.037 0.039 0.000 0.631 153 A CB -0.479 18.401 19.000 -0.200 0.000 0.814 153 A HN 0.563 nan 8.150 nan 0.000 0.446 154 E N -0.601 119.607 120.200 0.014 0.000 2.110 154 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 154 E C 2.153 178.751 176.600 -0.002 0.000 0.988 154 E CA 1.455 57.854 56.400 -0.003 0.000 0.804 154 E CB -0.238 29.468 29.700 0.010 0.000 0.745 154 E HN 0.800 nan 8.360 nan 0.000 0.458 155 Q N 0.325 120.122 119.800 -0.004 0.000 2.050 155 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 155 Q C 1.993 177.994 176.000 0.001 0.000 0.980 155 Q CA 1.332 57.126 55.803 -0.015 0.000 0.840 155 Q CB 0.136 28.840 28.738 -0.056 0.000 0.898 155 Q HN 0.109 nan 8.270 nan 0.000 0.424 156 R N 0.246 120.737 120.500 -0.014 0.000 2.083 156 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 156 R C 2.362 178.698 176.300 0.059 0.000 1.137 156 R CA 1.658 57.765 56.100 0.011 0.000 0.951 156 R CB -0.859 29.431 30.300 -0.016 0.000 0.851 156 R HN 0.341 nan 8.270 nan 0.000 0.434 157 R N 0.964 121.465 120.500 0.002 0.000 2.083 157 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 157 R C 2.256 178.568 176.300 0.020 0.000 1.137 157 R CA 1.670 57.766 56.100 -0.007 0.000 0.951 157 R CB -0.285 29.991 30.300 -0.039 0.000 0.851 157 R HN 0.261 nan 8.270 nan 0.000 0.434 158 A N 0.032 122.872 122.820 0.033 0.000 1.933 158 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 158 A C 2.012 179.641 177.584 0.075 0.000 1.175 158 A CA 1.410 53.471 52.037 0.040 0.000 0.628 158 A CB -0.846 18.177 19.000 0.038 0.000 0.814 158 A HN 0.655 nan 8.150 nan 0.000 0.444 159 Y N 0.411 120.711 120.300 -0.002 0.000 2.133 159 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 159 Y C 1.912 177.851 175.900 0.065 0.000 1.134 159 Y CA 1.843 59.959 58.100 0.027 0.000 1.133 159 Y CB -0.370 38.086 38.460 -0.005 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N 0.101 121.306 121.223 -0.030 0.000 2.083 160 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 160 L C 2.137 178.938 176.870 -0.114 0.000 1.083 160 L CA 1.705 56.488 54.840 -0.095 0.000 0.752 160 L CB -0.428 41.671 42.059 0.067 0.000 0.899 160 L HN 0.294 nan 8.230 nan 0.000 0.433 161 E N -0.710 119.447 120.200 -0.072 0.000 2.442 161 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 161 E C 1.588 178.148 176.600 -0.067 0.000 1.030 161 E CA 0.484 56.850 56.400 -0.057 0.000 0.869 161 E CB 0.291 29.970 29.700 -0.036 0.000 0.857 161 E HN 0.533 nan 8.360 nan 0.000 0.505 162 G N 0.784 109.531 108.800 -0.088 0.000 2.583 162 G HA2 0.046 4.006 3.960 -0.000 0.000 0.214 162 G HA3 0.046 4.006 3.960 -0.000 0.000 0.214 162 G C 1.197 176.051 174.900 -0.077 0.000 2.072 162 G CA -0.373 44.690 45.100 -0.061 0.000 0.745 162 G HN -0.022 nan 8.290 nan 0.000 0.762 163 L N 0.260 121.458 121.223 -0.041 0.000 2.043 163 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 163 L C 3.007 179.887 176.870 0.017 0.000 1.075 163 L CA 1.308 56.207 54.840 0.098 0.000 0.752 163 L CB -0.458 41.771 42.059 0.283 0.000 0.891 163 L HN 0.481 nan 8.230 nan 0.000 0.432 164 c N -0.589 117.750 118.600 -0.435 0.000 2.413 164 c HA -0.155 4.414 4.570 -0.000 0.000 0.277 164 c C 2.784 176.859 174.090 -0.024 0.000 1.228 164 c CA 1.090 57.244 56.329 -0.292 0.000 1.731 164 c CB -0.473 41.755 42.510 -0.470 0.000 2.042 164 c HN 0.375 nan 8.230 nan 0.000 0.468 165 V N 0.560 120.433 119.914 -0.068 0.000 2.427 165 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 165 V C 2.334 178.389 176.094 -0.065 0.000 1.051 165 V CA 2.310 64.588 62.300 -0.038 0.000 1.048 165 V CB -0.787 31.009 31.823 -0.046 0.000 0.666 165 V HN 0.600 nan 8.190 nan 0.000 0.456 166 E N -0.960 119.185 120.200 -0.091 0.000 2.051 166 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 166 E C 2.028 178.446 176.600 -0.304 0.000 0.991 166 E CA 1.829 58.110 56.400 -0.198 0.000 0.799 166 E CB -0.230 29.333 29.700 -0.228 0.000 0.748 166 E HN 0.702 nan 8.360 nan 0.000 0.449 167 W N 0.615 121.786 121.300 -0.215 0.000 2.388 167 W HA -0.086 4.574 4.660 -0.000 0.000 0.294 167 W C 2.155 178.259 176.519 -0.693 0.000 1.212 167 W CA 0.156 57.231 57.345 -0.451 0.000 1.271 167 W CB -0.351 28.944 29.460 -0.275 0.000 1.126 167 W HN 0.122 nan 8.180 nan 0.000 0.535 168 L N 1.192 122.356 121.223 -0.097 0.000 2.042 168 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 168 L C 2.246 179.034 176.870 -0.136 0.000 1.076 168 L CA 1.903 56.719 54.840 -0.039 0.000 0.749 168 L CB -0.765 41.340 42.059 0.076 0.000 0.893 168 L HN -0.057 nan 8.230 nan 0.000 0.432 169 R N -0.737 119.667 120.500 -0.160 0.000 2.092 169 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 169 R C 2.415 178.586 176.300 -0.215 0.000 1.119 169 R CA 1.375 57.373 56.100 -0.170 0.000 0.970 169 R CB -0.449 29.764 30.300 -0.145 0.000 0.864 169 R HN 0.423 nan 8.270 nan 0.000 0.440 170 R N 0.285 120.605 120.500 -0.301 0.000 2.081 170 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 170 R C 1.739 177.958 176.300 -0.134 0.000 1.131 170 R CA 1.572 57.508 56.100 -0.273 0.000 0.960 170 R CB -0.186 29.864 30.300 -0.417 0.000 0.856 170 R HN 0.172 nan 8.270 nan 0.000 0.436 171 Y N 0.815 121.041 120.300 -0.124 0.000 2.200 171 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 171 Y C 2.166 177.720 175.900 -0.576 0.000 1.137 171 Y CA 0.722 58.627 58.100 -0.325 0.000 1.163 171 Y CB -0.693 37.548 38.460 -0.365 0.000 0.988 171 Y HN 0.039 nan 8.280 nan 0.000 0.518 172 L N -0.294 120.756 121.223 -0.288 0.000 2.083 172 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 172 L C 2.490 179.176 176.870 -0.306 0.000 1.083 172 L CA 1.795 56.408 54.840 -0.378 0.000 0.752 172 L CB -0.380 41.464 42.059 -0.358 0.000 0.899 172 L HN 0.148 nan 8.230 nan 0.000 0.433 173 E N 0.497 120.568 120.200 -0.215 0.000 2.028 173 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 173 E C 1.919 178.438 176.600 -0.135 0.000 0.984 173 E CA 1.328 57.637 56.400 -0.152 0.000 0.800 173 E CB -0.062 29.569 29.700 -0.116 0.000 0.758 173 E HN 0.280 nan 8.360 nan 0.000 0.448 174 N N -0.132 118.501 118.700 -0.113 0.000 2.223 174 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 174 N C 1.264 176.719 175.510 -0.092 0.000 1.016 174 N CA 1.448 54.479 53.050 -0.032 0.000 0.863 174 N CB -0.419 38.131 38.487 0.106 0.000 0.983 174 N HN 0.289 nan 8.380 nan 0.000 0.429 175 G N 0.750 109.310 108.800 -0.400 0.000 3.523 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.270 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.270 175 G C 1.191 175.871 174.900 -0.368 0.000 1.134 175 G CA -0.252 44.482 45.100 -0.611 0.000 0.825 175 G HN 0.377 nan 8.290 nan 0.000 0.534 176 K N 0.496 120.762 120.400 -0.223 0.000 2.152 176 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 176 K C 1.496 178.045 176.600 -0.084 0.000 1.048 176 K CA 1.332 57.527 56.287 -0.153 0.000 0.933 176 K CB -0.123 32.315 32.500 -0.104 0.000 0.721 176 K HN 0.318 nan 8.250 nan 0.000 0.447 177 E N 0.559 120.726 120.200 -0.055 0.000 2.268 177 E HA -0.117 4.232 4.350 -0.000 0.000 0.195 177 E C 1.562 178.155 176.600 -0.012 0.000 0.995 177 E CA 1.714 58.105 56.400 -0.015 0.000 0.836 177 E CB 0.098 29.802 29.700 0.006 0.000 0.763 177 E HN 0.734 nan 8.360 nan 0.000 0.491 178 T N -2.156 112.374 114.554 -0.039 0.000 3.098 178 T HA 0.116 4.466 4.350 -0.000 0.000 0.246 178 T C 1.958 176.614 174.700 -0.072 0.000 0.983 178 T CA -0.333 61.734 62.100 -0.055 0.000 1.094 178 T CB -0.413 68.442 68.868 -0.022 0.000 1.035 178 T HN -0.022 nan 8.240 nan 0.000 0.456 179 L N 0.920 122.079 121.223 -0.108 0.000 2.131 179 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 179 L C 2.427 179.351 176.870 0.090 0.000 1.092 179 L CA 1.318 56.133 54.840 -0.042 0.000 0.759 179 L CB -0.569 41.322 42.059 -0.279 0.000 0.903 179 L HN 0.355 nan 8.230 nan 0.000 0.435 180 Q N -0.471 119.345 119.800 0.027 0.000 2.220 180 Q HA 0.134 4.474 4.340 -0.000 0.000 0.205 180 Q C 0.276 176.358 176.000 0.137 0.000 0.865 180 Q CA -0.104 55.764 55.803 0.109 0.000 0.960 180 Q CB 0.628 29.377 28.738 0.019 0.000 1.097 180 Q HN 0.240 nan 8.270 nan 0.000 0.493 181 R N 0.959 121.547 120.500 0.146 0.000 2.310 181 R HA 0.555 4.895 4.340 -0.000 0.000 0.324 181 R C -1.325 175.129 176.300 0.256 0.000 0.955 181 R CA -0.231 55.958 56.100 0.149 0.000 0.830 181 R CB 1.126 31.479 30.300 0.089 0.000 1.154 181 R HN 0.032 nan 8.270 nan 0.000 0.458 182 A N 4.236 127.209 122.820 0.255 0.000 2.289 182 A HA 0.285 4.605 4.320 -0.000 0.000 0.298 182 A C -0.919 176.858 177.584 0.321 0.000 1.208 182 A CA -0.649 51.593 52.037 0.342 0.000 0.845 182 A CB 0.635 19.784 19.000 0.249 0.000 1.125 182 A HN 0.714 nan 8.150 nan 0.000 0.517 183 D N 4.819 125.456 120.400 0.394 0.000 2.329 183 D HA 0.379 5.019 4.640 -0.000 0.000 0.232 183 D C -2.430 174.019 176.300 0.248 0.000 1.088 183 D CA -1.027 53.142 54.000 0.281 0.000 0.835 183 D CB 1.591 42.544 40.800 0.255 0.000 1.078 183 D HN 0.324 nan 8.370 nan 0.000 0.495 184 P HA 0.196 nan 4.420 nan 0.000 0.274 184 P C -2.615 174.694 177.300 0.014 0.000 1.237 184 P CA -1.389 61.746 63.100 0.060 0.000 0.793 184 P CB 0.130 31.889 31.700 0.099 0.000 0.977 185 P HA 0.153 nan 4.420 nan 0.000 0.271 185 P C -0.500 176.861 177.300 0.101 0.000 1.216 185 P CA 0.062 63.198 63.100 0.061 0.000 0.776 185 P CB 0.614 32.236 31.700 -0.130 0.000 0.881 186 K N 1.615 122.115 120.400 0.167 0.000 2.258 186 K HA 0.388 4.708 4.320 -0.000 0.000 0.284 186 K C 0.462 177.193 176.600 0.219 0.000 1.051 186 K CA -0.286 56.095 56.287 0.157 0.000 0.923 186 K CB 0.548 33.134 32.500 0.143 0.000 1.046 186 K HN 0.499 nan 8.250 nan 0.000 0.474 187 T N 0.311 114.983 114.554 0.197 0.000 2.863 187 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 187 T C -0.594 174.293 174.700 0.311 0.000 1.009 187 T CA -0.937 61.300 62.100 0.228 0.000 0.989 187 T CB 1.448 70.381 68.868 0.108 0.000 1.004 187 T HN 0.804 nan 8.240 nan 0.000 0.455 188 H N -0.615 118.579 119.070 0.207 0.000 3.014 188 H HA 0.633 5.189 4.556 -0.000 0.000 0.337 188 H C -2.164 173.362 175.328 0.330 0.000 1.320 188 H CA -0.995 55.179 56.048 0.210 0.000 1.128 188 H CB 1.064 30.919 29.762 0.155 0.000 1.862 188 H HN 0.566 nan 8.280 nan 0.000 0.536 189 V N 2.108 122.222 119.914 0.335 0.000 2.448 189 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 189 V C 0.424 176.830 176.094 0.520 0.000 1.025 189 V CA -0.203 62.338 62.300 0.400 0.000 0.859 189 V CB 1.486 33.613 31.823 0.506 0.000 0.988 189 V HN 1.033 nan 8.190 nan 0.000 0.431 190 T N 0.661 115.438 114.554 0.373 0.000 2.945 190 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 190 T C -0.716 173.803 174.700 -0.300 0.000 1.025 190 T CA -0.637 61.562 62.100 0.165 0.000 1.039 190 T CB 1.905 70.906 68.868 0.222 0.000 1.068 190 T HN 0.725 nan 8.240 nan 0.000 0.497 191 H N 0.939 119.437 119.070 -0.953 0.000 2.689 191 H HA 0.307 4.863 4.556 -0.000 0.000 0.346 191 H C -1.244 173.493 175.328 -0.985 0.000 1.037 191 H CA -0.581 54.784 56.048 -1.139 0.000 1.234 191 H CB 1.148 29.712 29.762 -1.997 0.000 1.572 191 H HN 0.797 nan 8.280 nan 0.000 0.524 192 H N 5.462 124.159 119.070 -0.622 0.000 2.991 192 H HA 0.213 4.769 4.556 -0.000 0.000 0.304 192 H C -2.661 172.411 175.328 -0.425 0.000 1.040 192 H CA -1.765 54.063 56.048 -0.367 0.000 1.410 192 H CB 1.611 31.217 29.762 -0.260 0.000 1.529 192 H HN 0.425 nan 8.280 nan 0.000 0.509 193 P HA -0.076 nan 4.420 nan 0.000 0.262 193 P C 0.940 178.165 177.300 -0.124 0.000 1.182 193 P CA 0.152 63.150 63.100 -0.170 0.000 0.761 193 P CB 1.411 33.078 31.700 -0.055 0.000 0.795 194 V N 1.534 121.367 119.914 -0.135 0.000 2.788 194 V HA 0.047 4.166 4.120 -0.000 0.000 0.241 194 V C 1.075 177.121 176.094 -0.080 0.000 1.083 194 V CA 1.774 64.012 62.300 -0.104 0.000 1.103 194 V CB 0.043 31.797 31.823 -0.114 0.000 0.800 194 V HN 0.764 nan 8.190 nan 0.000 0.476 195 S N -2.035 113.614 115.700 -0.085 0.000 2.790 195 S HA 0.307 4.777 4.470 -0.000 0.000 0.292 195 S C 0.072 174.599 174.600 -0.122 0.000 1.197 195 S CA -0.291 57.860 58.200 -0.081 0.000 0.851 195 S CB 1.190 64.356 63.200 -0.057 0.000 1.217 195 S HN 0.024 nan 8.310 nan 0.000 0.526 196 D N 0.459 120.752 120.400 -0.179 0.000 2.182 196 D HA -0.017 4.622 4.640 -0.000 0.000 0.201 196 D C 0.632 176.594 176.300 -0.564 0.000 0.986 196 D CA 1.788 55.555 54.000 -0.389 0.000 0.847 196 D CB -0.250 40.251 40.800 -0.498 0.000 0.942 196 D HN 0.736 nan 8.370 nan 0.000 0.467 197 H N -1.293 117.766 119.070 -0.018 0.000 2.665 197 H HA 0.401 4.957 4.556 -0.000 0.000 0.248 197 H C -0.393 174.914 175.328 -0.035 0.000 1.175 197 H CA -0.293 55.745 56.048 -0.017 0.000 0.952 197 H CB 0.896 30.653 29.762 -0.008 0.000 1.883 197 H HN -0.082 nan 8.280 nan 0.000 0.623 198 E N 0.791 120.992 120.200 0.003 0.000 2.356 198 E HA 0.767 5.117 4.350 -0.000 0.000 0.275 198 E C -1.179 175.340 176.600 -0.136 0.000 0.904 198 E CA -1.089 55.275 56.400 -0.060 0.000 0.757 198 E CB 2.822 32.483 29.700 -0.066 0.000 1.232 198 E HN 0.246 nan 8.360 nan 0.000 0.442 199 A N 1.297 123.982 122.820 -0.225 0.000 2.539 199 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 199 A C -0.810 176.502 177.584 -0.453 0.000 1.073 199 A CA -0.652 51.148 52.037 -0.395 0.000 0.700 199 A CB 1.885 20.521 19.000 -0.608 0.000 1.296 199 A HN 0.416 nan 8.150 nan 0.000 0.405 200 T N 2.270 116.551 114.554 -0.454 0.000 2.771 200 T HA 0.511 4.860 4.350 -0.000 0.000 0.291 200 T C -0.252 174.171 174.700 -0.462 0.000 0.954 200 T CA 0.080 61.946 62.100 -0.389 0.000 1.045 200 T CB 0.083 68.803 68.868 -0.247 0.000 0.917 200 T HN 0.405 nan 8.240 nan 0.000 0.484 201 L N 3.902 124.821 121.223 -0.506 0.000 2.282 201 L HA 0.571 4.910 4.340 -0.000 0.000 0.288 201 L C 0.452 177.225 176.870 -0.161 0.000 1.033 201 L CA -0.687 53.907 54.840 -0.410 0.000 0.807 201 L CB 1.206 42.844 42.059 -0.703 0.000 1.209 201 L HN 0.420 nan 8.230 nan 0.000 0.423 202 R N 2.882 123.432 120.500 0.083 0.000 2.439 202 R HA 0.425 4.764 4.340 -0.000 0.000 0.310 202 R C -1.323 175.113 176.300 0.228 0.000 0.955 202 R CA -0.431 55.721 56.100 0.087 0.000 0.853 202 R CB 1.619 31.786 30.300 -0.221 0.000 1.171 202 R HN 0.692 nan 8.270 nan 0.000 0.449 203 c N 6.210 124.981 118.600 0.286 0.000 2.307 203 c HA 0.553 5.123 4.570 -0.000 0.000 0.340 203 c C -0.950 173.116 174.090 -0.041 0.000 1.275 203 c CA -0.567 55.818 56.329 0.094 0.000 1.811 203 c CB -0.355 42.035 42.510 -0.201 0.000 2.372 203 c HN 0.898 nan 8.230 nan 0.000 0.531 204 W N 4.047 125.316 121.300 -0.050 0.000 2.551 204 W HA 0.626 5.286 4.660 -0.000 0.000 0.330 204 W C -0.087 176.480 176.519 0.080 0.000 1.063 204 W CA -0.373 56.985 57.345 0.021 0.000 1.222 204 W CB 1.523 30.858 29.460 -0.208 0.000 1.349 204 W HN 0.905 nan 8.180 nan 0.000 0.536 205 A N 4.404 127.486 122.820 0.437 0.000 2.335 205 A HA 0.882 5.202 4.320 -0.000 0.000 0.304 205 A C -1.467 176.487 177.584 0.616 0.000 1.118 205 A CA -0.575 51.690 52.037 0.380 0.000 0.757 205 A CB 0.638 19.709 19.000 0.117 0.000 1.188 205 A HN 0.679 nan 8.150 nan 0.000 0.460 206 L N 1.245 122.778 121.223 0.517 0.000 2.371 206 L HA 0.738 5.078 4.340 -0.000 0.000 0.262 206 L C 1.148 178.202 176.870 0.306 0.000 1.006 206 L CA -0.235 54.844 54.840 0.397 0.000 0.818 206 L CB 2.181 44.415 42.059 0.293 0.000 1.354 206 L HN 1.286 nan 8.230 nan 0.000 0.415 207 G N 1.469 110.346 108.800 0.128 0.000 2.160 207 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 207 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 207 G C -0.240 174.742 174.900 0.136 0.000 1.008 207 G CA 0.579 45.728 45.100 0.083 0.000 0.724 207 G HN 0.556 nan 8.290 nan 0.000 0.514 208 F N -1.216 118.806 119.950 0.119 0.000 2.399 208 F HA 0.849 5.376 4.527 -0.000 0.000 0.328 208 F C -0.182 175.827 175.800 0.347 0.000 1.084 208 F CA -2.450 55.592 58.000 0.071 0.000 1.053 208 F CB 1.152 39.989 39.000 -0.272 0.000 1.209 208 F HN 0.164 nan 8.300 nan 0.000 0.502 209 Y N 3.398 123.972 120.300 0.457 0.000 2.442 209 Y HA 0.485 5.035 4.550 -0.000 0.000 0.330 209 Y C -2.870 173.354 175.900 0.539 0.000 1.100 209 Y CA -2.420 55.979 58.100 0.498 0.000 1.034 209 Y CB 2.379 41.036 38.460 0.329 0.000 1.285 209 Y HN 0.522 nan 8.280 nan 0.000 0.440 210 P HA 0.191 nan 4.420 nan 0.000 0.286 210 P C -0.147 177.122 177.300 -0.051 0.000 1.293 210 P CA 0.396 63.085 63.100 -0.685 0.000 0.770 210 P CB 0.951 32.321 31.700 -0.551 0.000 1.206 211 A N -0.622 121.949 122.820 -0.416 0.000 2.014 211 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 211 A C 1.035 178.608 177.584 -0.018 0.000 1.163 211 A CA 0.826 52.550 52.037 -0.523 0.000 0.652 211 A CB -1.336 16.901 19.000 -1.273 0.000 0.808 211 A HN 0.721 nan 8.150 nan 0.000 0.449 212 E N -0.270 119.872 120.200 -0.096 0.000 2.417 212 E HA 0.447 4.797 4.350 -0.000 0.000 0.261 212 E C -0.470 176.112 176.600 -0.030 0.000 1.000 212 E CA -0.077 56.275 56.400 -0.080 0.000 0.919 212 E CB 0.473 30.094 29.700 -0.132 0.000 0.955 212 E HN 0.442 nan 8.360 nan 0.000 0.455 213 I N 2.350 122.892 120.570 -0.047 0.000 2.984 213 I HA 0.315 4.485 4.170 -0.000 0.000 0.303 213 I C -1.497 174.561 176.117 -0.097 0.000 1.381 213 I CA -0.538 60.703 61.300 -0.098 0.000 0.988 213 I CB 2.542 40.337 38.000 -0.342 0.000 1.307 213 I HN 0.834 nan 8.210 nan 0.000 0.460 214 T N 3.714 118.209 114.554 -0.097 0.000 2.848 214 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 214 T C -1.204 173.447 174.700 -0.083 0.000 0.995 214 T CA -0.638 61.416 62.100 -0.076 0.000 0.970 214 T CB 1.582 70.417 68.868 -0.055 0.000 0.976 214 T HN 0.268 nan 8.240 nan 0.000 0.441 215 L N 2.948 124.126 121.223 -0.076 0.000 2.341 215 L HA 0.755 5.095 4.340 -0.000 0.000 0.278 215 L C -0.096 176.739 176.870 -0.058 0.000 1.005 215 L CA -0.073 54.712 54.840 -0.090 0.000 0.818 215 L CB 2.069 44.074 42.059 -0.092 0.000 1.259 215 L HN 1.015 nan 8.230 nan 0.000 0.418 216 T N 1.414 115.929 114.554 -0.066 0.000 2.971 216 T HA 0.349 4.699 4.350 -0.000 0.000 0.304 216 T C -1.114 173.598 174.700 0.020 0.000 1.038 216 T CA -0.526 61.584 62.100 0.016 0.000 1.007 216 T CB 0.802 69.685 68.868 0.025 0.000 1.055 216 T HN 0.306 nan 8.240 nan 0.000 0.451 217 W N 2.178 123.570 121.300 0.154 0.000 2.365 217 W HA 0.523 5.183 4.660 -0.000 0.000 0.316 217 W C 0.522 177.161 176.519 0.200 0.000 1.164 217 W CA -0.499 56.972 57.345 0.210 0.000 1.204 217 W CB 0.948 30.527 29.460 0.198 0.000 1.213 217 W HN 0.465 nan 8.180 nan 0.000 0.539 218 Q N 2.505 122.632 119.800 0.545 0.000 2.345 218 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 218 Q C -0.690 175.428 176.000 0.197 0.000 1.054 218 Q CA -1.276 54.709 55.803 0.304 0.000 0.835 218 Q CB 2.812 31.691 28.738 0.235 0.000 1.339 218 Q HN 0.376 nan 8.270 nan 0.000 0.447 219 R N 1.824 122.301 120.500 -0.038 0.000 2.439 219 R HA 0.158 4.498 4.340 -0.000 0.000 0.310 219 R C -1.075 175.117 176.300 -0.179 0.000 0.955 219 R CA -0.201 55.675 56.100 -0.373 0.000 0.853 219 R CB 0.685 30.649 30.300 -0.559 0.000 1.171 219 R HN 0.657 nan 8.270 nan 0.000 0.449 220 D N 3.644 123.955 120.400 -0.147 0.000 2.751 220 D HA -0.189 4.450 4.640 -0.000 0.000 0.233 220 D C 0.733 177.022 176.300 -0.018 0.000 1.149 220 D CA 1.927 55.890 54.000 -0.061 0.000 0.682 220 D CB -1.083 39.678 40.800 -0.065 0.000 1.068 220 D HN 1.083 nan 8.370 nan 0.000 0.429 221 G N -0.524 108.285 108.800 0.016 0.000 2.162 221 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 221 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 221 G C -0.007 174.891 174.900 -0.003 0.000 0.976 221 G CA 0.561 45.677 45.100 0.027 0.000 0.655 221 G HN 0.509 nan 8.290 nan 0.000 0.533 222 E N 0.984 121.182 120.200 -0.004 0.000 2.171 222 E HA 0.390 4.740 4.350 -0.000 0.000 0.271 222 E C -0.844 175.767 176.600 0.019 0.000 0.916 222 E CA -1.036 55.361 56.400 -0.006 0.000 0.774 222 E CB 1.081 30.776 29.700 -0.009 0.000 1.128 222 E HN 0.184 nan 8.360 nan 0.000 0.403 223 D N 2.649 123.056 120.400 0.012 0.000 2.488 223 D HA -0.045 4.595 4.640 -0.000 0.000 0.238 223 D C 0.158 176.504 176.300 0.076 0.000 1.138 223 D CA 0.528 54.555 54.000 0.044 0.000 0.873 223 D CB 0.637 41.445 40.800 0.014 0.000 1.183 223 D HN 0.252 nan 8.370 nan 0.000 0.458 224 Q N 1.700 121.581 119.800 0.136 0.000 2.465 224 Q HA 0.095 4.434 4.340 -0.000 0.000 0.361 224 Q C 0.963 177.036 176.000 0.122 0.000 0.957 224 Q CA -0.131 55.757 55.803 0.141 0.000 1.065 224 Q CB 0.190 29.058 28.738 0.217 0.000 1.274 224 Q HN 0.416 nan 8.270 nan 0.000 0.421 225 T N 0.256 114.860 114.554 0.084 0.000 2.635 225 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 225 T C 1.659 176.393 174.700 0.057 0.000 1.040 225 T CA 1.233 63.373 62.100 0.066 0.000 1.156 225 T CB 0.196 69.088 68.868 0.039 0.000 0.863 225 T HN 0.302 nan 8.240 nan 0.000 0.430 226 Q N 0.895 120.723 119.800 0.046 0.000 2.167 226 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 226 Q C 1.416 177.439 176.000 0.037 0.000 0.970 226 Q CA 1.019 56.842 55.803 0.034 0.000 0.855 226 Q CB -0.172 28.582 28.738 0.026 0.000 0.911 226 Q HN 0.603 nan 8.270 nan 0.000 0.438 227 D N 0.167 120.597 120.400 0.051 0.000 2.349 227 D HA 0.046 4.686 4.640 -0.000 0.000 0.214 227 D C -0.177 176.149 176.300 0.045 0.000 1.063 227 D CA 0.195 54.219 54.000 0.040 0.000 0.847 227 D CB 0.661 41.486 40.800 0.043 0.000 0.933 227 D HN 0.022 nan 8.370 nan 0.000 0.513 228 T N 1.077 115.679 114.554 0.081 0.000 2.767 228 T HA 0.137 4.487 4.350 -0.000 0.000 0.288 228 T C 0.108 174.866 174.700 0.097 0.000 0.963 228 T CA -0.419 61.755 62.100 0.123 0.000 1.019 228 T CB 2.199 71.192 68.868 0.207 0.000 0.923 228 T HN -0.035 nan 8.240 nan 0.000 0.468 229 E N 4.192 124.462 120.200 0.118 0.000 2.152 229 E HA 0.304 4.654 4.350 -0.000 0.000 0.285 229 E C -0.803 175.844 176.600 0.077 0.000 1.043 229 E CA -0.412 56.049 56.400 0.103 0.000 0.839 229 E CB 0.403 30.204 29.700 0.169 0.000 1.069 229 E HN 0.518 nan 8.360 nan 0.000 0.399 230 L N 4.823 126.017 121.223 -0.050 0.000 2.322 230 L HA 0.430 4.769 4.340 -0.000 0.000 0.279 230 L C -0.005 176.641 176.870 -0.374 0.000 1.036 230 L CA -1.066 53.675 54.840 -0.164 0.000 0.807 230 L CB 1.542 43.544 42.059 -0.094 0.000 1.226 230 L HN 0.413 nan 8.230 nan 0.000 0.433 231 V N -0.993 118.538 119.914 -0.638 0.000 2.732 231 V HA 0.492 4.611 4.120 -0.000 0.000 0.310 231 V C -0.158 175.724 176.094 -0.353 0.000 1.053 231 V CA -0.970 60.953 62.300 -0.628 0.000 0.957 231 V CB 1.641 32.841 31.823 -1.039 0.000 1.018 231 V HN 0.628 nan 8.190 nan 0.000 0.452 232 E N 1.899 121.958 120.200 -0.236 0.000 2.415 232 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 232 E C 0.297 176.844 176.600 -0.088 0.000 0.995 232 E CA 0.414 56.735 56.400 -0.132 0.000 0.915 232 E CB 0.334 29.978 29.700 -0.093 0.000 0.951 232 E HN 0.901 nan 8.360 nan 0.000 0.449 233 T N 5.045 119.584 114.554 -0.026 0.000 2.905 233 T HA 0.059 4.409 4.350 -0.000 0.000 0.299 233 T C 0.230 174.992 174.700 0.105 0.000 1.024 233 T CA 0.384 62.528 62.100 0.074 0.000 1.151 233 T CB -0.031 68.886 68.868 0.082 0.000 0.987 233 T HN 0.398 nan 8.240 nan 0.000 0.535 234 R N 3.141 123.745 120.500 0.174 0.000 2.686 234 R HA 0.578 4.918 4.340 -0.000 0.000 0.283 234 R C -3.306 173.115 176.300 0.201 0.000 0.978 234 R CA -2.484 53.714 56.100 0.164 0.000 0.897 234 R CB 1.590 31.939 30.300 0.082 0.000 1.192 234 R HN 0.269 nan 8.270 nan 0.000 0.457 235 P HA 0.115 nan 4.420 nan 0.000 0.280 235 P C -0.117 177.084 177.300 -0.164 0.000 1.244 235 P CA -0.247 62.736 63.100 -0.195 0.000 0.784 235 P CB 1.751 33.370 31.700 -0.135 0.000 0.913 236 A N 2.931 125.599 122.820 -0.254 0.000 2.072 236 A HA 0.325 4.645 4.320 -0.000 0.000 0.216 236 A C 1.639 179.153 177.584 -0.115 0.000 1.156 236 A CA 1.275 53.231 52.037 -0.134 0.000 0.701 236 A CB -1.186 17.738 19.000 -0.127 0.000 0.816 236 A HN 0.691 nan 8.150 nan 0.000 0.458 237 G N -0.002 108.702 108.800 -0.159 0.000 2.179 237 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 237 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 237 G C 0.143 174.982 174.900 -0.102 0.000 0.990 237 G CA 0.718 45.752 45.100 -0.110 0.000 0.646 237 G HN 0.844 nan 8.290 nan 0.000 0.517 238 D N -0.455 119.872 120.400 -0.122 0.000 2.538 238 D HA 0.326 4.966 4.640 -0.000 0.000 0.231 238 D C 1.259 177.496 176.300 -0.104 0.000 1.229 238 D CA 0.387 54.332 54.000 -0.092 0.000 0.828 238 D CB -0.197 40.562 40.800 -0.068 0.000 1.035 238 D HN 1.121 nan 8.370 nan 0.000 0.495 239 R N -1.327 119.084 120.500 -0.148 0.000 3.205 239 R HA -0.226 4.114 4.340 -0.000 0.000 0.425 239 R C -0.352 175.824 176.300 -0.206 0.000 0.465 239 R CA 1.639 57.662 56.100 -0.128 0.000 1.455 239 R CB -2.908 27.340 30.300 -0.087 0.000 1.999 239 R HN 0.317 nan 8.270 nan 0.000 0.317 240 T N -1.321 113.080 114.554 -0.255 0.000 2.824 240 T HA 0.696 5.046 4.350 -0.000 0.000 0.277 240 T C 0.068 174.340 174.700 -0.714 0.000 0.975 240 T CA -0.397 61.553 62.100 -0.250 0.000 0.966 240 T CB 0.910 69.721 68.868 -0.095 0.000 1.054 240 T HN 0.205 nan 8.240 nan 0.000 0.533 241 F N -0.422 119.252 119.950 -0.459 0.000 2.611 241 F HA 0.601 5.127 4.527 -0.000 0.000 0.324 241 F C 0.395 175.676 175.800 -0.865 0.000 1.061 241 F CA -1.027 56.586 58.000 -0.645 0.000 0.954 241 F CB 2.368 40.941 39.000 -0.713 0.000 1.301 241 F HN 0.565 nan 8.300 nan 0.000 0.482 242 Q N 1.032 120.742 119.800 -0.149 0.000 2.423 242 Q HA 0.628 4.968 4.340 -0.000 0.000 0.278 242 Q C -1.433 174.784 176.000 0.361 0.000 1.097 242 Q CA -1.276 54.641 55.803 0.190 0.000 0.809 242 Q CB 3.758 32.648 28.738 0.253 0.000 1.391 242 Q HN 0.514 nan 8.270 nan 0.000 0.428 243 K N 1.503 122.184 120.400 0.467 0.000 2.568 243 K HA 0.498 4.818 4.320 -0.000 0.000 0.273 243 K C -1.965 174.724 176.600 0.149 0.000 0.951 243 K CA -0.611 55.803 56.287 0.212 0.000 0.854 243 K CB 1.938 34.576 32.500 0.229 0.000 1.424 243 K HN 0.751 nan 8.250 nan 0.000 0.427 244 W N 0.887 122.089 121.300 -0.164 0.000 3.031 244 W HA 0.820 5.480 4.660 -0.000 0.000 0.337 244 W C -1.882 174.512 176.519 -0.208 0.000 1.187 244 W CA -1.119 56.005 57.345 -0.367 0.000 1.166 244 W CB 1.363 30.227 29.460 -0.994 0.000 1.437 244 W HN 0.671 nan 8.180 nan 0.000 0.551 245 A N 1.413 124.433 122.820 0.334 0.000 2.374 245 A HA 0.872 5.192 4.320 -0.000 0.000 0.305 245 A C -1.332 176.621 177.584 0.615 0.000 1.053 245 A CA -0.546 51.728 52.037 0.396 0.000 0.726 245 A CB 1.313 20.450 19.000 0.229 0.000 1.229 245 A HN 1.261 nan 8.150 nan 0.000 0.431 246 A N 1.063 124.188 122.820 0.508 0.000 2.401 246 A HA 0.856 5.176 4.320 -0.000 0.000 0.310 246 A C -1.141 176.414 177.584 -0.048 0.000 1.075 246 A CA -0.657 51.500 52.037 0.199 0.000 0.746 246 A CB 1.723 20.743 19.000 0.033 0.000 1.277 246 A HN 2.044 nan 8.150 nan 0.000 0.425 247 V N 2.150 121.809 119.914 -0.426 0.000 2.841 247 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 247 V C -1.129 174.670 176.094 -0.491 0.000 1.090 247 V CA -0.478 61.551 62.300 -0.451 0.000 0.930 247 V CB 2.196 33.657 31.823 -0.602 0.000 1.014 247 V HN 0.820 nan 8.190 nan 0.000 0.425 248 V N 6.951 126.668 119.914 -0.329 0.000 2.383 248 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 248 V C 0.052 175.951 176.094 -0.325 0.000 1.036 248 V CA -0.031 62.088 62.300 -0.302 0.000 0.889 248 V CB 1.385 33.099 31.823 -0.181 0.000 0.985 248 V HN 0.879 nan 8.190 nan 0.000 0.459 249 V N 4.001 123.676 119.914 -0.398 0.000 2.864 249 V HA 0.763 4.882 4.120 -0.000 0.000 0.314 249 V C -2.844 173.155 176.094 -0.160 0.000 1.073 249 V CA -3.075 59.000 62.300 -0.375 0.000 0.956 249 V CB 2.105 33.455 31.823 -0.790 0.000 1.023 249 V HN 0.630 nan 8.190 nan 0.000 0.435 250 P HA 0.228 nan 4.420 nan 0.000 0.267 250 P C -0.160 177.164 177.300 0.041 0.000 1.205 250 P CA 0.308 63.423 63.100 0.024 0.000 0.765 250 P CB 0.460 32.196 31.700 0.060 0.000 0.828 251 S N 2.528 118.269 115.700 0.068 0.000 2.563 251 S HA 0.292 4.762 4.470 -0.000 0.000 0.294 251 S C 1.633 176.302 174.600 0.115 0.000 1.279 251 S CA 1.024 59.283 58.200 0.098 0.000 1.069 251 S CB -0.569 62.707 63.200 0.127 0.000 0.828 251 S HN 0.919 nan 8.310 nan 0.000 0.497 252 G N 2.890 111.759 108.800 0.116 0.000 2.213 252 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 252 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 252 G C 0.314 175.286 174.900 0.121 0.000 0.991 252 G CA 0.176 45.343 45.100 0.111 0.000 0.629 252 G HN 0.675 nan 8.290 nan 0.000 0.517 253 E N 0.206 120.489 120.200 0.138 0.000 2.465 253 E HA 0.244 4.594 4.350 -0.000 0.000 0.195 253 E C 1.605 178.370 176.600 0.274 0.000 1.028 253 E CA 0.096 56.606 56.400 0.184 0.000 0.899 253 E CB 0.169 29.990 29.700 0.202 0.000 1.032 253 E HN 0.544 nan 8.360 nan 0.000 0.468 254 E N 0.987 121.324 120.200 0.228 0.000 2.130 254 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 254 E C 1.633 178.450 176.600 0.361 0.000 0.998 254 E CA 0.995 57.555 56.400 0.266 0.000 0.806 254 E CB 0.072 29.941 29.700 0.281 0.000 0.738 254 E HN 0.118 nan 8.360 nan 0.000 0.459 255 Q N -0.116 119.851 119.800 0.279 0.000 2.482 255 Q HA 0.019 4.359 4.340 -0.000 0.000 0.209 255 Q C 1.327 177.447 176.000 0.200 0.000 0.961 255 Q CA 0.525 56.467 55.803 0.231 0.000 0.945 255 Q CB 0.138 28.968 28.738 0.153 0.000 1.012 255 Q HN 0.291 nan 8.270 nan 0.000 0.515 256 R N -0.785 119.836 120.500 0.203 0.000 2.299 256 R HA 0.049 4.389 4.340 -0.000 0.000 0.197 256 R C -0.127 176.146 176.300 -0.045 0.000 0.971 256 R CA 0.210 56.337 56.100 0.045 0.000 1.030 256 R CB 0.320 30.586 30.300 -0.056 0.000 0.932 256 R HN 0.139 nan 8.270 nan 0.000 0.477 257 Y N 0.132 120.539 120.300 0.179 0.000 2.360 257 Y HA 0.243 4.793 4.550 -0.000 0.000 0.337 257 Y C 0.407 176.569 175.900 0.437 0.000 1.039 257 Y CA -0.718 57.554 58.100 0.286 0.000 1.109 257 Y CB 1.989 40.532 38.460 0.138 0.000 1.201 257 Y HN -0.129 nan 8.280 nan 0.000 0.458 258 T N -0.673 114.237 114.554 0.592 0.000 2.886 258 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 258 T C -0.957 173.742 174.700 -0.002 0.000 1.012 258 T CA -0.847 61.411 62.100 0.263 0.000 0.982 258 T CB 1.006 69.901 68.868 0.045 0.000 1.018 258 T HN 0.769 nan 8.240 nan 0.000 0.451 259 c N 4.412 122.690 118.600 -0.537 0.000 2.369 259 c HA 0.568 5.138 4.570 -0.000 0.000 0.358 259 c C -0.274 173.434 174.090 -0.636 0.000 1.274 259 c CA -0.271 55.519 56.329 -0.898 0.000 1.935 259 c CB -0.976 40.902 42.510 -1.054 0.000 2.431 259 c HN 0.979 nan 8.230 nan 0.000 0.545 260 H N 4.245 123.147 119.070 -0.280 0.000 2.529 260 H HA 0.545 5.100 4.556 -0.000 0.000 0.348 260 H C -0.904 174.334 175.328 -0.149 0.000 1.079 260 H CA -0.370 55.588 56.048 -0.150 0.000 1.198 260 H CB 1.837 31.546 29.762 -0.089 0.000 1.521 260 H HN 0.512 nan 8.280 nan 0.000 0.514 261 V N 3.802 123.700 119.914 -0.028 0.000 2.487 261 V HA 0.249 4.368 4.120 -0.000 0.000 0.298 261 V C -0.338 175.743 176.094 -0.022 0.000 1.028 261 V CA -0.791 61.475 62.300 -0.056 0.000 0.860 261 V CB 2.010 33.784 31.823 -0.082 0.000 0.991 261 V HN 0.724 nan 8.190 nan 0.000 0.427 262 Q N 3.755 123.537 119.800 -0.030 0.000 2.340 262 Q HA 0.609 4.949 4.340 -0.000 0.000 0.268 262 Q C -1.136 174.869 176.000 0.008 0.000 1.031 262 Q CA -0.574 55.222 55.803 -0.011 0.000 0.804 262 Q CB 2.637 31.361 28.738 -0.024 0.000 1.286 262 Q HN 0.837 nan 8.270 nan 0.000 0.448 263 H N 1.290 120.306 119.070 -0.089 0.000 3.038 263 H HA 0.039 4.595 4.556 -0.000 0.000 0.362 263 H C -0.064 175.241 175.328 -0.038 0.000 1.167 263 H CA -0.185 55.807 56.048 -0.094 0.000 1.197 263 H CB 2.060 31.745 29.762 -0.129 0.000 1.840 263 H HN 0.939 nan 8.280 nan 0.000 0.540 264 E N 2.481 122.382 120.200 -0.498 0.000 2.219 264 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 264 E C 1.277 177.854 176.600 -0.038 0.000 0.998 264 E CA 1.516 57.766 56.400 -0.251 0.000 0.818 264 E CB -0.255 29.265 29.700 -0.299 0.000 0.741 264 E HN 0.778 nan 8.360 nan 0.000 0.477 265 G N 0.706 109.615 108.800 0.182 0.000 2.744 265 G HA2 0.025 3.984 3.960 -0.000 0.000 0.211 265 G HA3 0.025 3.984 3.960 -0.000 0.000 0.211 265 G C 0.592 175.611 174.900 0.199 0.000 1.143 265 G CA -0.103 45.181 45.100 0.306 0.000 0.788 265 G HN 0.098 nan 8.290 nan 0.000 0.534 266 L N 0.524 121.844 121.223 0.161 0.000 2.282 266 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 266 L C -1.255 175.648 176.870 0.056 0.000 1.033 266 L CA -1.897 53.000 54.840 0.094 0.000 0.807 266 L CB 2.014 44.122 42.059 0.081 0.000 1.209 266 L HN -0.100 nan 8.230 nan 0.000 0.423 267 P HA -0.142 nan 4.420 nan 0.000 0.214 267 P C -0.601 176.713 177.300 0.023 0.000 1.163 267 P CA 1.389 64.507 63.100 0.031 0.000 0.889 267 P CB 0.152 31.870 31.700 0.030 0.000 0.790 268 K N -2.191 118.224 120.400 0.024 0.000 2.477 268 K HA 0.575 4.895 4.320 -0.000 0.000 0.255 268 K C -3.126 173.487 176.600 0.023 0.000 0.952 268 K CA -2.522 53.777 56.287 0.020 0.000 0.826 268 K CB 1.059 33.570 32.500 0.019 0.000 1.331 268 K HN -0.314 nan 8.250 nan 0.000 0.437 269 P HA -0.001 nan 4.420 nan 0.000 0.265 269 P C -0.795 176.521 177.300 0.027 0.000 1.187 269 P CA -0.010 63.107 63.100 0.028 0.000 0.766 269 P CB 0.397 32.120 31.700 0.038 0.000 0.820 270 L N 2.087 123.316 121.223 0.011 0.000 2.357 270 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 270 L C 0.506 177.338 176.870 -0.063 0.000 1.080 270 L CA -0.172 54.659 54.840 -0.016 0.000 0.803 270 L CB 1.200 43.245 42.059 -0.024 0.000 1.174 270 L HN 0.295 nan 8.230 nan 0.000 0.443 271 T N 3.362 117.858 114.554 -0.097 0.000 2.812 271 T HA 0.664 5.014 4.350 -0.000 0.000 0.282 271 T C -0.623 173.981 174.700 -0.161 0.000 0.990 271 T CA -0.416 61.549 62.100 -0.226 0.000 0.960 271 T CB 1.392 70.157 68.868 -0.172 0.000 0.948 271 T HN 0.127 nan 8.240 nan 0.000 0.438 272 L N 3.545 124.644 121.223 -0.207 0.000 2.354 272 L HA 0.763 5.103 4.340 -0.000 0.000 0.264 272 L C 0.071 176.929 176.870 -0.020 0.000 1.008 272 L CA -0.806 53.982 54.840 -0.088 0.000 0.819 272 L CB 1.959 43.975 42.059 -0.072 0.000 1.339 272 L HN 0.631 nan 8.230 nan 0.000 0.420 273 R N 0.565 121.121 120.500 0.093 0.000 2.808 273 R HA 0.370 4.709 4.340 -0.000 0.000 0.272 273 R C -1.213 175.269 176.300 0.303 0.000 0.995 273 R CA -0.832 55.409 56.100 0.235 0.000 0.917 273 R CB 1.313 31.724 30.300 0.187 0.000 1.217 273 R HN 0.728 nan 8.270 nan 0.000 0.471 274 W N 2.997 124.426 121.300 0.215 0.000 2.347 274 W HA 0.027 4.687 4.660 -0.000 0.000 0.333 274 W C -1.253 175.320 176.519 0.089 0.000 1.383 274 W CA 0.421 57.863 57.345 0.162 0.000 1.283 274 W CB 0.705 30.261 29.460 0.160 0.000 1.253 274 W HN 0.674 nan 8.180 nan 0.000 0.563 275 E N 7.671 127.471 120.200 -0.667 0.000 2.183 275 E HA 0.227 4.576 4.350 -0.000 0.000 0.250 275 E C -2.063 173.780 176.600 -1.262 0.000 0.901 275 E CA -1.844 54.109 56.400 -0.744 0.000 0.741 275 E CB 1.190 30.691 29.700 -0.333 0.000 1.182 275 E HN 0.201 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.559 63.100 -0.902 0.000 0.800 276 P CB 0.000 31.445 31.700 -0.425 0.000 0.726