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 1zag_1_C DATA FIRST_RESID 6 DATA SEQUENCE GRYSLTYIYT GLSKHVEDVP AFQALGSLND LQFFRYNSKD RKSQPMGLWR DATA SEQUENCE QVEGMEDWKQ DSQLQKARED IFMETLKDIV EYYNDSNGSH VLQGRFGcEI DATA SEQUENCE ENNRSSGAFW KYYYDGKDYI EFNKEIPAWV PFDPAAQITK QKWEAEPVYV DATA SEQUENCE QRAKAYLEEE cPATLRKYLK YSKNILDRQD PPSVVVTSHQ APGEKKKLKc DATA SEQUENCE LAYDFYPGKI DVHWTRAGEV QEPELRGDVL HNGNGTYQSW VVVAVPPQDT DATA SEQUENCE APYScHVQHS SLAQPLVVPW EAS 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.793 174.900 -0.178 0.000 0.946 6 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 7 R N 0.351 120.620 120.500 -0.385 0.000 2.207 7 R HA 0.619 4.959 4.340 -0.000 0.000 0.334 7 R C -1.301 174.695 176.300 -0.507 0.000 1.013 7 R CA -0.491 55.440 56.100 -0.281 0.000 0.858 7 R CB 0.385 30.601 30.300 -0.140 0.000 1.094 7 R HN 0.492 nan 8.270 nan 0.000 0.457 8 Y N 1.290 121.636 120.300 0.078 0.000 2.524 8 Y HA 0.435 4.985 4.550 -0.000 0.000 0.344 8 Y C 0.015 175.971 175.900 0.093 0.000 1.012 8 Y CA -0.703 57.454 58.100 0.096 0.000 1.068 8 Y CB 2.501 41.019 38.460 0.097 0.000 1.249 8 Y HN 0.679 nan 8.280 nan 0.000 0.468 9 S N 1.752 117.605 115.700 0.254 0.000 2.546 9 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 9 S C -2.009 172.694 174.600 0.171 0.000 1.121 9 S CA -0.764 57.555 58.200 0.198 0.000 0.887 9 S CB 1.898 65.204 63.200 0.177 0.000 1.094 9 S HN 0.591 nan 8.310 nan 0.000 0.474 10 L N 2.191 123.493 121.223 0.130 0.000 2.325 10 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 10 L C -0.850 176.017 176.870 -0.005 0.000 1.004 10 L CA 0.342 55.211 54.840 0.049 0.000 0.823 10 L CB 1.491 43.569 42.059 0.032 0.000 1.236 10 L HN 0.969 nan 8.230 nan 0.000 0.415 11 T N 4.480 118.959 114.554 -0.125 0.000 2.886 11 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 11 T C -1.373 173.041 174.700 -0.476 0.000 1.012 11 T CA -0.240 61.777 62.100 -0.138 0.000 0.982 11 T CB 1.024 69.936 68.868 0.072 0.000 1.018 11 T HN 0.315 nan 8.240 nan 0.000 0.451 12 Y N 1.409 121.445 120.300 -0.440 0.000 2.446 12 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 12 Y C -0.061 175.441 175.900 -0.663 0.000 0.984 12 Y CA -1.249 56.450 58.100 -0.670 0.000 1.058 12 Y CB 1.601 39.278 38.460 -1.305 0.000 1.220 12 Y HN 0.441 nan 8.280 nan 0.000 0.455 13 I N 3.800 124.221 120.570 -0.248 0.000 2.500 13 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 13 I C -1.501 174.615 176.117 -0.003 0.000 1.063 13 I CA -0.866 60.349 61.300 -0.143 0.000 1.062 13 I CB 1.239 39.182 38.000 -0.095 0.000 1.223 13 I HN 0.446 nan 8.210 nan 0.000 0.435 14 Y N 3.642 123.827 120.300 -0.193 0.000 2.360 14 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 14 Y C 0.318 175.961 175.900 -0.427 0.000 1.039 14 Y CA -1.556 56.234 58.100 -0.517 0.000 1.109 14 Y CB 2.185 40.250 38.460 -0.658 0.000 1.201 14 Y HN 0.354 nan 8.280 nan 0.000 0.458 15 T N 2.306 116.624 114.554 -0.393 0.000 2.890 15 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 15 T C 0.004 174.736 174.700 0.052 0.000 0.993 15 T CA -0.838 61.239 62.100 -0.039 0.000 0.979 15 T CB 1.424 70.261 68.868 -0.051 0.000 0.967 15 T HN 0.835 nan 8.240 nan 0.000 0.441 16 G N 2.317 111.423 108.800 0.510 0.000 2.495 16 G HA2 0.717 4.677 3.960 -0.000 0.000 0.318 16 G HA3 0.717 4.677 3.960 -0.000 0.000 0.318 16 G C -1.189 173.940 174.900 0.382 0.000 1.257 16 G CA -0.764 44.672 45.100 0.559 0.000 0.962 16 G HN 0.687 nan 8.290 nan 0.000 0.483 17 L N 1.937 123.340 121.223 0.300 0.000 2.333 17 L HA 0.272 4.612 4.340 -0.000 0.000 0.280 17 L C 1.633 178.656 176.870 0.255 0.000 1.004 17 L CA -0.838 54.150 54.840 0.247 0.000 0.820 17 L CB 2.173 44.359 42.059 0.212 0.000 1.247 17 L HN 0.740 nan 8.230 nan 0.000 0.416 18 S N 1.676 117.509 115.700 0.220 0.000 2.402 18 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 18 S C 0.654 175.328 174.600 0.122 0.000 1.021 18 S CA 0.693 59.005 58.200 0.186 0.000 0.974 18 S CB 0.006 63.329 63.200 0.205 0.000 0.800 18 S HN 0.614 nan 8.310 nan 0.000 0.484 19 K N 1.433 121.884 120.400 0.085 0.000 2.541 19 K HA 0.394 4.714 4.320 -0.000 0.000 0.250 19 K C -1.542 175.082 176.600 0.039 0.000 0.950 19 K CA -0.545 55.743 56.287 0.001 0.000 0.805 19 K CB 1.641 34.115 32.500 -0.042 0.000 1.166 19 K HN 0.666 nan 8.250 nan 0.000 0.430 20 H N -0.991 118.097 119.070 0.030 0.000 2.821 20 H HA 0.519 5.075 4.556 -0.000 0.000 0.373 20 H C -0.401 174.936 175.328 0.015 0.000 1.165 20 H CA -0.978 55.085 56.048 0.026 0.000 1.154 20 H CB 0.752 30.538 29.762 0.040 0.000 1.765 20 H HN 0.074 nan 8.280 nan 0.000 0.549 21 V N 2.282 122.283 119.914 0.146 0.000 3.185 21 V HA -0.024 4.096 4.120 -0.000 0.000 0.305 21 V C 1.390 177.607 176.094 0.205 0.000 1.090 21 V CA 0.222 62.578 62.300 0.094 0.000 1.107 21 V CB 0.765 32.626 31.823 0.064 0.000 1.061 21 V HN 1.070 nan 8.190 nan 0.000 0.480 22 E N 0.967 121.232 120.200 0.108 0.000 2.106 22 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 22 E C 0.848 177.500 176.600 0.087 0.000 0.984 22 E CA 1.508 57.976 56.400 0.112 0.000 0.806 22 E CB -0.166 29.566 29.700 0.052 0.000 0.750 22 E HN 0.783 nan 8.360 nan 0.000 0.458 23 D N 1.222 121.656 120.400 0.055 0.000 2.352 23 D HA 0.014 4.654 4.640 -0.000 0.000 0.232 23 D C -0.120 176.184 176.300 0.007 0.000 1.055 23 D CA 0.407 54.419 54.000 0.021 0.000 0.891 23 D CB 0.653 41.458 40.800 0.010 0.000 0.897 23 D HN 0.033 nan 8.370 nan 0.000 0.529 24 V N 2.894 122.826 119.914 0.029 0.000 2.447 24 V HA 0.214 4.334 4.120 -0.000 0.000 0.292 24 V C -2.308 173.686 176.094 -0.167 0.000 1.021 24 V CA -1.786 60.497 62.300 -0.028 0.000 0.850 24 V CB 2.388 34.219 31.823 0.014 0.000 1.005 24 V HN -0.113 nan 8.190 nan 0.000 0.426 25 P HA 0.097 nan 4.420 nan 0.000 0.266 25 P C 0.734 177.807 177.300 -0.379 0.000 1.195 25 P CA 0.143 63.051 63.100 -0.321 0.000 0.768 25 P CB 1.381 32.974 31.700 -0.178 0.000 0.838 26 A N 3.768 126.267 122.820 -0.535 0.000 1.908 26 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 26 A C 0.825 178.478 177.584 0.115 0.000 1.181 26 A CA 1.269 53.205 52.037 -0.169 0.000 0.627 26 A CB -0.783 18.249 19.000 0.054 0.000 0.818 26 A HN 0.587 nan 8.150 nan 0.000 0.445 27 F N -0.479 119.439 119.950 -0.052 0.000 2.495 27 F HA 0.593 5.120 4.527 -0.000 0.000 0.327 27 F C -0.518 175.252 175.800 -0.050 0.000 1.103 27 F CA -0.829 57.165 58.000 -0.011 0.000 0.949 27 F CB 1.595 40.609 39.000 0.024 0.000 1.142 27 F HN 0.171 nan 8.300 nan 0.000 0.457 28 Q N 4.312 123.650 119.800 -0.769 0.000 2.289 28 Q HA 0.764 5.104 4.340 -0.000 0.000 0.270 28 Q C -1.556 173.969 176.000 -0.792 0.000 1.038 28 Q CA -1.140 54.327 55.803 -0.561 0.000 0.812 28 Q CB 2.352 30.902 28.738 -0.314 0.000 1.300 28 Q HN 0.796 nan 8.270 nan 0.000 0.427 29 A N 2.245 124.783 122.820 -0.470 0.000 2.401 29 A HA 0.919 5.239 4.320 -0.000 0.000 0.310 29 A C -1.540 175.832 177.584 -0.354 0.000 1.075 29 A CA -0.579 51.291 52.037 -0.278 0.000 0.746 29 A CB 0.981 19.910 19.000 -0.118 0.000 1.277 29 A HN 0.557 nan 8.150 nan 0.000 0.425 30 L N -0.780 120.242 121.223 -0.335 0.000 2.505 30 L HA 0.949 5.289 4.340 -0.000 0.000 0.259 30 L C -0.285 176.292 176.870 -0.489 0.000 0.952 30 L CA -0.352 54.097 54.840 -0.651 0.000 0.840 30 L CB 1.412 43.194 42.059 -0.461 0.000 1.358 30 L HN 0.998 nan 8.230 nan 0.000 0.409 31 G N 0.576 108.929 108.800 -0.745 0.000 2.481 31 G HA2 0.784 4.744 3.960 -0.000 0.000 0.315 31 G HA3 0.784 4.744 3.960 -0.000 0.000 0.315 31 G C -1.341 173.093 174.900 -0.776 0.000 1.231 31 G CA -0.713 44.016 45.100 -0.619 0.000 0.968 31 G HN 0.741 nan 8.290 nan 0.000 0.482 32 S N -0.425 115.102 115.700 -0.288 0.000 2.549 32 S HA 0.597 5.067 4.470 -0.000 0.000 0.280 32 S C -0.901 173.834 174.600 0.224 0.000 1.109 32 S CA -0.508 57.692 58.200 -0.001 0.000 0.905 32 S CB 1.737 64.916 63.200 -0.035 0.000 1.081 32 S HN 0.497 nan 8.310 nan 0.000 0.477 33 L N 3.186 124.547 121.223 0.229 0.000 2.319 33 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 33 L C 0.219 177.247 176.870 0.263 0.000 1.005 33 L CA -0.416 54.538 54.840 0.190 0.000 0.828 33 L CB 0.920 43.036 42.059 0.096 0.000 1.227 33 L HN 0.708 nan 8.230 nan 0.000 0.415 34 N N 1.901 120.740 118.700 0.232 0.000 1.222 34 N HA -0.309 4.431 4.740 -0.000 0.000 0.134 34 N C 0.626 176.252 175.510 0.193 0.000 0.787 34 N CA 1.880 55.058 53.050 0.214 0.000 0.929 34 N CB -0.546 38.106 38.487 0.274 0.000 1.170 34 N HN 0.887 nan 8.380 nan 0.000 0.541 35 D N 1.178 121.718 120.400 0.234 0.000 2.349 35 D HA 0.073 4.713 4.640 -0.000 0.000 0.215 35 D C 0.548 176.978 176.300 0.217 0.000 1.016 35 D CA 0.532 54.658 54.000 0.209 0.000 0.870 35 D CB -0.184 40.767 40.800 0.251 0.000 0.917 35 D HN 0.477 nan 8.370 nan 0.000 0.524 36 L N 0.384 121.780 121.223 0.289 0.000 2.334 36 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 36 L C 0.228 177.207 176.870 0.182 0.000 1.036 36 L CA -0.937 54.084 54.840 0.302 0.000 0.807 36 L CB 1.894 44.279 42.059 0.543 0.000 1.231 36 L HN -0.163 nan 8.230 nan 0.000 0.438 37 Q N 1.457 121.315 119.800 0.097 0.000 2.314 37 Q HA 0.182 4.522 4.340 -0.000 0.000 0.257 37 Q C 0.024 175.961 176.000 -0.104 0.000 0.975 37 Q CA -0.297 55.446 55.803 -0.099 0.000 0.933 37 Q CB 0.812 29.468 28.738 -0.136 0.000 1.195 37 Q HN 0.592 nan 8.270 nan 0.000 0.426 38 F N 3.465 123.165 119.950 -0.417 0.000 2.731 38 F HA 0.388 4.915 4.527 -0.000 0.000 0.298 38 F C -0.429 175.260 175.800 -0.186 0.000 1.106 38 F CA -0.737 56.892 58.000 -0.619 0.000 1.329 38 F CB 0.400 38.392 39.000 -1.680 0.000 1.100 38 F HN 0.347 nan 8.300 nan 0.000 0.592 39 F N 1.323 120.771 119.950 -0.837 0.000 2.770 39 F HA 0.665 5.192 4.527 -0.000 0.000 0.313 39 F C -1.224 174.287 175.800 -0.482 0.000 1.154 39 F CA -1.892 55.737 58.000 -0.618 0.000 0.923 39 F CB 0.976 39.607 39.000 -0.614 0.000 1.301 39 F HN 0.080 nan 8.300 nan 0.000 0.449 40 R N 1.791 121.711 120.500 -0.967 0.000 2.846 40 R HA 0.828 5.168 4.340 -0.000 0.000 0.263 40 R C -2.366 173.705 176.300 -0.382 0.000 1.080 40 R CA -0.997 54.566 56.100 -0.896 0.000 0.961 40 R CB 2.386 32.406 30.300 -0.467 0.000 1.231 40 R HN 1.230 nan 8.270 nan 0.000 0.465 41 Y N 0.941 121.023 120.300 -0.363 0.000 2.452 41 Y HA 0.291 4.841 4.550 -0.000 0.000 0.323 41 Y C -2.425 173.405 175.900 -0.117 0.000 1.244 41 Y CA -0.794 57.240 58.100 -0.110 0.000 1.158 41 Y CB 1.274 39.795 38.460 0.102 0.000 1.332 41 Y HN 1.085 nan 8.280 nan 0.000 0.456 42 N N 0.845 119.240 118.700 -0.508 0.000 2.357 42 N HA 0.428 5.168 4.740 -0.000 0.000 0.284 42 N C -0.058 175.208 175.510 -0.408 0.000 1.236 42 N CA -0.317 52.558 53.050 -0.293 0.000 0.774 42 N CB 1.845 40.203 38.487 -0.215 0.000 1.534 42 N HN 0.479 nan 8.380 nan 0.000 0.478 43 S N -0.335 115.330 115.700 -0.059 0.000 2.465 43 S HA -0.230 4.240 4.470 -0.000 0.000 0.241 43 S C 1.355 175.895 174.600 -0.100 0.000 1.000 43 S CA 0.979 59.172 58.200 -0.012 0.000 0.964 43 S CB -0.335 62.923 63.200 0.096 0.000 0.763 43 S HN 0.697 nan 8.310 nan 0.000 0.512 44 K N 1.275 121.588 120.400 -0.144 0.000 2.020 44 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 44 K C 1.139 177.661 176.600 -0.129 0.000 1.038 44 K CA 1.439 57.658 56.287 -0.113 0.000 0.947 44 K CB -0.175 32.262 32.500 -0.105 0.000 0.744 44 K HN 0.257 nan 8.250 nan 0.000 0.442 45 D N 0.646 120.937 120.400 -0.182 0.000 2.317 45 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 45 D C 0.016 176.193 176.300 -0.206 0.000 0.966 45 D CA 0.369 54.270 54.000 -0.165 0.000 0.876 45 D CB 0.024 40.727 40.800 -0.162 0.000 0.927 45 D HN 0.206 nan 8.370 nan 0.000 0.519 46 R N 0.141 120.417 120.500 -0.373 0.000 3.502 46 R HA -0.206 4.134 4.340 -0.000 0.000 0.266 46 R C 0.200 176.371 176.300 -0.214 0.000 1.077 46 R CA 0.662 56.511 56.100 -0.417 0.000 0.718 46 R CB -1.659 28.592 30.300 -0.082 0.000 1.120 46 R HN 0.168 nan 8.270 nan 0.000 0.457 47 K N 0.516 120.741 120.400 -0.290 0.000 2.397 47 K HA 0.314 4.634 4.320 -0.000 0.000 0.253 47 K C -0.804 175.881 176.600 0.142 0.000 0.932 47 K CA -0.469 55.823 56.287 0.008 0.000 0.795 47 K CB 1.632 34.118 32.500 -0.024 0.000 1.159 47 K HN -0.039 nan 8.250 nan 0.000 0.424 48 S N 3.559 119.466 115.700 0.345 0.000 2.405 48 S HA 0.161 4.631 4.470 -0.000 0.000 0.291 48 S C -0.796 173.798 174.600 -0.010 0.000 1.137 48 S CA -0.438 57.987 58.200 0.374 0.000 1.061 48 S CB 0.636 64.121 63.200 0.475 0.000 1.001 48 S HN 0.475 nan 8.310 nan 0.000 0.507 49 Q N 4.143 123.855 119.800 -0.147 0.000 2.337 49 Q HA 0.417 4.757 4.340 -0.000 0.000 0.266 49 Q C -2.410 173.260 176.000 -0.550 0.000 1.023 49 Q CA -2.327 53.241 55.803 -0.392 0.000 0.829 49 Q CB 1.948 30.562 28.738 -0.208 0.000 1.306 49 Q HN 0.353 nan 8.270 nan 0.000 0.449 50 P HA 0.120 nan 4.420 nan 0.000 0.274 50 P C -0.857 176.372 177.300 -0.117 0.000 1.246 50 P CA 0.074 62.914 63.100 -0.432 0.000 0.795 50 P CB 1.115 32.710 31.700 -0.175 0.000 1.006 51 M N -0.670 118.967 119.600 0.062 0.000 2.716 51 M HA 0.446 4.925 4.480 -0.000 0.000 0.278 51 M C 0.886 177.338 176.300 0.252 0.000 1.281 51 M CA -0.313 55.038 55.300 0.084 0.000 0.814 51 M CB 1.881 34.468 32.600 -0.021 0.000 1.719 51 M HN 0.677 nan 8.290 nan 0.000 0.457 52 G N 0.719 109.613 108.800 0.157 0.000 2.652 52 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.318 52 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.318 52 G C 0.478 175.449 174.900 0.119 0.000 1.295 52 G CA 0.692 45.886 45.100 0.157 0.000 0.999 52 G HN 0.706 nan 8.290 nan 0.000 0.548 53 L N -0.436 120.799 121.223 0.020 0.000 2.362 53 L HA 0.015 4.354 4.340 -0.000 0.000 0.219 53 L C 2.612 179.375 176.870 -0.178 0.000 1.134 53 L CA 0.968 55.695 54.840 -0.189 0.000 0.807 53 L CB -0.259 41.527 42.059 -0.456 0.000 0.927 53 L HN 0.569 nan 8.230 nan 0.000 0.447 54 W N 0.265 121.607 121.300 0.070 0.000 2.937 54 W HA 0.001 4.661 4.660 -0.000 0.000 0.245 54 W C 2.271 178.864 176.519 0.124 0.000 1.306 54 W CA 0.180 57.593 57.345 0.115 0.000 1.470 54 W CB -0.262 29.306 29.460 0.181 0.000 1.132 54 W HN 0.230 nan 8.180 nan 0.000 0.675 55 R N 0.325 120.966 120.500 0.236 0.000 2.096 55 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 55 R C 1.397 177.784 176.300 0.146 0.000 1.127 55 R CA 1.201 57.398 56.100 0.162 0.000 0.968 55 R CB -0.197 30.155 30.300 0.087 0.000 0.861 55 R HN 0.024 nan 8.270 nan 0.000 0.440 56 Q N -0.329 119.529 119.800 0.097 0.000 2.228 56 Q HA 0.143 4.483 4.340 -0.000 0.000 0.211 56 Q C -1.015 175.036 176.000 0.085 0.000 0.890 56 Q CA 0.126 55.972 55.803 0.072 0.000 0.953 56 Q CB 1.188 29.940 28.738 0.023 0.000 1.053 56 Q HN -0.011 nan 8.270 nan 0.000 0.471 57 V N 1.759 121.761 119.914 0.147 0.000 2.417 57 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 57 V C -0.097 176.123 176.094 0.210 0.000 1.024 57 V CA -0.867 61.537 62.300 0.173 0.000 0.861 57 V CB 1.597 33.545 31.823 0.208 0.000 0.985 57 V HN 0.285 nan 8.190 nan 0.000 0.436 58 E N 3.032 123.343 120.200 0.184 0.000 2.244 58 E HA 0.726 5.076 4.350 -0.000 0.000 0.266 58 E C 0.690 177.378 176.600 0.148 0.000 0.914 58 E CA -0.343 56.140 56.400 0.139 0.000 0.794 58 E CB 2.031 31.800 29.700 0.115 0.000 1.210 58 E HN 0.857 nan 8.360 nan 0.000 0.414 59 G N 1.913 110.716 108.800 0.005 0.000 2.225 59 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.254 59 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.254 59 G C 0.704 175.328 174.900 -0.460 0.000 0.988 59 G CA 0.603 45.691 45.100 -0.019 0.000 0.625 59 G HN 0.632 nan 8.290 nan 0.000 0.527 60 M N -0.205 118.921 119.600 -0.790 0.000 2.099 60 M HA 0.235 4.715 4.480 -0.000 0.000 0.262 60 M C 0.899 176.761 176.300 -0.730 0.000 1.067 60 M CA 2.335 56.875 55.300 -1.265 0.000 1.124 60 M CB 0.091 32.262 32.600 -0.715 0.000 1.353 60 M HN 0.260 nan 8.290 nan 0.000 0.410 61 E N 0.234 119.954 120.200 -0.801 0.000 2.366 61 E HA 0.175 4.525 4.350 -0.000 0.000 0.278 61 E C -1.765 174.218 176.600 -1.029 0.000 0.923 61 E CA -0.649 55.205 56.400 -0.909 0.000 0.761 61 E CB 1.401 30.334 29.700 -1.277 0.000 1.231 61 E HN 0.098 nan 8.360 nan 0.000 0.443 62 D N 3.418 123.463 120.400 -0.592 0.000 2.402 62 D HA 0.081 4.721 4.640 -0.000 0.000 0.235 62 D C 0.210 176.375 176.300 -0.225 0.000 1.226 62 D CA -0.129 53.664 54.000 -0.344 0.000 0.918 62 D CB -0.027 40.677 40.800 -0.159 0.000 1.043 62 D HN 0.550 nan 8.370 nan 0.000 0.506 63 W N 3.022 124.335 121.300 0.023 0.000 2.392 63 W HA -0.109 4.551 4.660 -0.000 0.000 0.279 63 W C 2.088 178.644 176.519 0.062 0.000 1.225 63 W CA -0.099 57.274 57.345 0.047 0.000 1.233 63 W CB 0.263 29.762 29.460 0.066 0.000 1.122 63 W HN 0.316 nan 8.180 nan 0.000 0.561 64 K N 0.356 120.898 120.400 0.237 0.000 2.007 64 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 64 K C 2.008 178.686 176.600 0.130 0.000 1.047 64 K CA 1.455 57.841 56.287 0.165 0.000 0.937 64 K CB -0.613 31.951 32.500 0.106 0.000 0.718 64 K HN 0.141 nan 8.250 nan 0.000 0.438 65 Q N 1.238 121.087 119.800 0.081 0.000 2.170 65 Q HA -0.226 4.114 4.340 -0.000 0.000 0.203 65 Q C 1.516 177.556 176.000 0.068 0.000 0.976 65 Q CA 1.886 57.720 55.803 0.052 0.000 0.858 65 Q CB -0.001 28.742 28.738 0.009 0.000 0.907 65 Q HN 0.216 nan 8.270 nan 0.000 0.433 66 D N -0.579 119.884 120.400 0.106 0.000 2.117 66 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 66 D C 1.791 178.179 176.300 0.146 0.000 0.982 66 D CA 1.408 55.483 54.000 0.124 0.000 0.828 66 D CB -0.026 40.901 40.800 0.212 0.000 0.967 66 D HN 0.155 nan 8.370 nan 0.000 0.464 67 S N -0.172 115.665 115.700 0.228 0.000 2.402 67 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 67 S C 1.823 176.534 174.600 0.185 0.000 1.030 67 S CA 0.918 59.287 58.200 0.282 0.000 1.003 67 S CB -0.242 63.127 63.200 0.281 0.000 0.813 67 S HN 0.361 nan 8.310 nan 0.000 0.477 68 Q N 0.350 120.217 119.800 0.113 0.000 2.083 68 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 68 Q C 2.303 178.311 176.000 0.013 0.000 0.969 68 Q CA 0.674 56.515 55.803 0.064 0.000 0.838 68 Q CB -0.778 27.988 28.738 0.047 0.000 0.900 68 Q HN 0.480 nan 8.270 nan 0.000 0.436 69 L N 1.391 122.614 121.223 0.001 0.000 2.046 69 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 69 L C 2.070 178.881 176.870 -0.097 0.000 1.077 69 L CA 1.779 56.597 54.840 -0.037 0.000 0.747 69 L CB -0.516 41.529 42.059 -0.022 0.000 0.896 69 L HN 0.069 nan 8.230 nan 0.000 0.432 70 Q N -0.154 119.542 119.800 -0.173 0.000 2.046 70 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 70 Q C 2.335 178.093 176.000 -0.403 0.000 0.975 70 Q CA 1.500 57.031 55.803 -0.453 0.000 0.836 70 Q CB -0.513 27.533 28.738 -1.153 0.000 0.896 70 Q HN 0.372 nan 8.270 nan 0.000 0.428 71 K N 1.073 121.382 120.400 -0.152 0.000 2.152 71 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 71 K C 1.796 178.332 176.600 -0.108 0.000 1.048 71 K CA 1.228 57.503 56.287 -0.021 0.000 0.933 71 K CB -0.483 32.066 32.500 0.082 0.000 0.721 71 K HN 0.185 nan 8.250 nan 0.000 0.447 72 A N 1.016 123.774 122.820 -0.104 0.000 1.832 72 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 72 A C 2.033 179.537 177.584 -0.133 0.000 1.200 72 A CA 1.533 53.514 52.037 -0.094 0.000 0.610 72 A CB -0.498 18.458 19.000 -0.072 0.000 0.842 72 A HN 0.234 nan 8.150 nan 0.000 0.444 73 R N -0.163 120.246 120.500 -0.151 0.000 2.113 73 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 73 R C 2.159 178.293 176.300 -0.276 0.000 1.142 73 R CA 1.722 57.749 56.100 -0.122 0.000 0.953 73 R CB -0.927 29.337 30.300 -0.059 0.000 0.860 73 R HN 0.854 nan 8.270 nan 0.000 0.438 74 E N 0.994 120.831 120.200 -0.605 0.000 2.033 74 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 74 E C 1.405 177.748 176.600 -0.429 0.000 1.011 74 E CA 1.833 57.608 56.400 -1.042 0.000 0.815 74 E CB -0.016 29.175 29.700 -0.849 0.000 0.755 74 E HN 0.228 nan 8.360 nan 0.000 0.451 75 D N 0.454 120.716 120.400 -0.230 0.000 2.133 75 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 75 D C 2.131 178.401 176.300 -0.050 0.000 1.001 75 D CA 1.491 55.430 54.000 -0.101 0.000 0.844 75 D CB -0.358 40.400 40.800 -0.070 0.000 0.944 75 D HN 0.369 nan 8.370 nan 0.000 0.447 76 I N -0.084 120.461 120.570 -0.043 0.000 2.163 76 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 76 I C 2.341 178.511 176.117 0.089 0.000 1.081 76 I CA 0.678 61.980 61.300 0.004 0.000 1.353 76 I CB -0.363 37.629 38.000 -0.014 0.000 1.054 76 I HN -0.120 nan 8.210 nan 0.000 0.407 77 F N 1.517 121.472 119.950 0.009 0.000 2.043 77 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 77 F C 2.613 178.497 175.800 0.141 0.000 1.121 77 F CA 1.867 59.971 58.000 0.172 0.000 1.199 77 F CB -0.152 39.031 39.000 0.306 0.000 0.968 77 F HN -0.059 nan 8.300 nan 0.000 0.478 78 M N 0.172 119.937 119.600 0.276 0.000 2.202 78 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 78 M C 2.170 178.508 176.300 0.064 0.000 1.063 78 M CA 1.680 57.095 55.300 0.192 0.000 1.097 78 M CB -1.593 31.097 32.600 0.151 0.000 1.382 78 M HN 0.406 nan 8.290 nan 0.000 0.413 79 E N -0.115 120.102 120.200 0.027 0.000 2.077 79 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 79 E C 1.683 178.258 176.600 -0.042 0.000 0.989 79 E CA 1.805 58.204 56.400 -0.002 0.000 0.800 79 E CB 0.141 29.837 29.700 -0.006 0.000 0.746 79 E HN 0.414 nan 8.360 nan 0.000 0.452 80 T N 1.858 116.367 114.554 -0.075 0.000 2.684 80 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 80 T C 1.790 176.353 174.700 -0.228 0.000 1.036 80 T CA 1.300 63.303 62.100 -0.161 0.000 1.148 80 T CB -0.367 68.391 68.868 -0.183 0.000 0.863 80 T HN 0.157 nan 8.240 nan 0.000 0.436 81 L N 1.583 122.686 121.223 -0.200 0.000 2.042 81 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 81 L C 2.282 179.130 176.870 -0.037 0.000 1.076 81 L CA 1.938 56.710 54.840 -0.114 0.000 0.749 81 L CB -0.687 41.388 42.059 0.026 0.000 0.893 81 L HN 0.124 nan 8.230 nan 0.000 0.432 82 K N -0.689 119.707 120.400 -0.006 0.000 2.009 82 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 82 K C 1.811 178.403 176.600 -0.013 0.000 1.049 82 K CA 1.927 58.227 56.287 0.022 0.000 0.929 82 K CB -0.234 32.280 32.500 0.023 0.000 0.714 82 K HN 0.434 nan 8.250 nan 0.000 0.440 83 D N 0.856 121.217 120.400 -0.065 0.000 2.103 83 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 83 D C 2.028 178.267 176.300 -0.102 0.000 0.997 83 D CA 1.574 55.523 54.000 -0.084 0.000 0.833 83 D CB -0.392 40.331 40.800 -0.128 0.000 0.961 83 D HN 0.308 nan 8.370 nan 0.000 0.447 84 I N 0.900 121.340 120.570 -0.217 0.000 2.145 84 I HA -0.281 3.889 4.170 -0.000 0.000 0.244 84 I C 2.556 178.620 176.117 -0.088 0.000 1.075 84 I CA 0.884 62.000 61.300 -0.305 0.000 1.332 84 I CB -0.419 37.138 38.000 -0.739 0.000 1.033 84 I HN -0.101 nan 8.210 nan 0.000 0.410 85 V N 0.567 120.473 119.914 -0.015 0.000 2.392 85 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 85 V C 2.465 178.663 176.094 0.173 0.000 1.059 85 V CA 2.138 64.543 62.300 0.175 0.000 1.051 85 V CB -0.679 31.302 31.823 0.263 0.000 0.658 85 V HN 0.431 nan 8.190 nan 0.000 0.455 86 E N -0.001 120.251 120.200 0.086 0.000 2.007 86 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 86 E C 2.099 178.711 176.600 0.020 0.000 0.999 86 E CA 1.835 58.264 56.400 0.050 0.000 0.811 86 E CB -0.622 29.086 29.700 0.013 0.000 0.762 86 E HN 0.617 nan 8.360 nan 0.000 0.450 87 Y N -0.693 119.507 120.300 -0.166 0.000 2.264 87 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 87 Y C 1.070 176.738 175.900 -0.388 0.000 1.204 87 Y CA 2.000 59.901 58.100 -0.332 0.000 1.228 87 Y CB -0.150 37.994 38.460 -0.528 0.000 0.971 87 Y HN 0.226 nan 8.280 nan 0.000 0.538 88 Y N -0.590 119.735 120.300 0.041 0.000 2.467 88 Y HA 0.153 4.703 4.550 -0.000 0.000 0.250 88 Y C 1.215 177.120 175.900 0.007 0.000 1.155 88 Y CA 0.122 58.231 58.100 0.015 0.000 1.249 88 Y CB -0.411 38.112 38.460 0.105 0.000 1.146 88 Y HN 0.165 nan 8.280 nan 0.000 0.524 89 N N 1.210 119.971 118.700 0.103 0.000 2.696 89 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 89 N C -1.203 174.384 175.510 0.130 0.000 1.090 89 N CA 1.005 54.102 53.050 0.079 0.000 0.716 89 N CB -1.018 37.483 38.487 0.024 0.000 1.020 89 N HN 0.235 nan 8.380 nan 0.000 0.548 90 D N -0.363 120.162 120.400 0.209 0.000 2.736 90 D HA 0.256 4.896 4.640 -0.000 0.000 0.293 90 D C -0.020 176.436 176.300 0.260 0.000 1.241 90 D CA -0.112 54.032 54.000 0.241 0.000 0.965 90 D CB 0.142 41.142 40.800 0.333 0.000 0.992 90 D HN 0.238 nan 8.370 nan 0.000 0.510 91 S N 0.159 115.954 115.700 0.158 0.000 2.597 91 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 91 S C 1.536 176.173 174.600 0.062 0.000 0.955 91 S CA -0.358 57.916 58.200 0.123 0.000 0.933 91 S CB 0.255 63.511 63.200 0.093 0.000 0.788 91 S HN 0.272 nan 8.310 nan 0.000 0.488 92 N N 1.628 120.357 118.700 0.049 0.000 2.422 92 N HA 0.127 4.867 4.740 -0.000 0.000 0.181 92 N C 0.568 176.063 175.510 -0.025 0.000 1.080 92 N CA 0.448 53.506 53.050 0.014 0.000 0.893 92 N CB 0.211 38.710 38.487 0.020 0.000 0.973 92 N HN 0.400 nan 8.380 nan 0.000 0.456 93 G N -1.376 107.382 108.800 -0.070 0.000 2.730 93 G HA2 0.454 4.414 3.960 -0.000 0.000 0.289 93 G HA3 0.454 4.414 3.960 -0.000 0.000 0.289 93 G C -1.154 173.570 174.900 -0.294 0.000 1.341 93 G CA -0.576 44.426 45.100 -0.163 0.000 0.932 93 G HN 0.216 nan 8.290 nan 0.000 0.481 94 S N -0.231 115.305 115.700 -0.272 0.000 2.565 94 S HA 0.599 5.069 4.470 -0.000 0.000 0.274 94 S C -0.452 173.911 174.600 -0.395 0.000 1.309 94 S CA -0.499 57.567 58.200 -0.223 0.000 1.043 94 S CB 1.061 64.211 63.200 -0.082 0.000 0.939 94 S HN 0.611 nan 8.310 nan 0.000 0.504 95 H N -0.034 119.076 119.070 0.066 0.000 2.907 95 H HA 0.728 5.284 4.556 -0.000 0.000 0.361 95 H C -0.949 174.411 175.328 0.054 0.000 1.194 95 H CA -0.866 55.197 56.048 0.026 0.000 1.152 95 H CB 1.866 31.701 29.762 0.121 0.000 1.867 95 H HN 0.556 nan 8.280 nan 0.000 0.561 96 V N 2.083 122.075 119.914 0.130 0.000 2.709 96 V HA 0.315 4.435 4.120 -0.000 0.000 0.308 96 V C -0.830 175.390 176.094 0.211 0.000 1.062 96 V CA -0.797 61.601 62.300 0.163 0.000 0.901 96 V CB 2.532 34.422 31.823 0.112 0.000 1.003 96 V HN 0.395 nan 8.190 nan 0.000 0.425 97 L N 3.740 125.171 121.223 0.347 0.000 2.381 97 L HA 0.696 5.036 4.340 -0.000 0.000 0.274 97 L C -0.656 176.609 176.870 0.659 0.000 0.988 97 L CA 0.066 55.151 54.840 0.407 0.000 0.824 97 L CB 1.995 44.147 42.059 0.155 0.000 1.263 97 L HN 0.790 nan 8.230 nan 0.000 0.410 98 Q N 2.970 123.173 119.800 0.671 0.000 2.337 98 Q HA 0.771 5.111 4.340 -0.000 0.000 0.270 98 Q C -0.557 175.904 176.000 0.770 0.000 1.043 98 Q CA -0.637 55.579 55.803 0.687 0.000 0.794 98 Q CB 2.309 31.301 28.738 0.422 0.000 1.281 98 Q HN 0.895 nan 8.270 nan 0.000 0.446 99 G N 1.748 110.967 108.800 0.698 0.000 2.452 99 G HA2 0.661 4.621 3.960 -0.000 0.000 0.324 99 G HA3 0.661 4.621 3.960 -0.000 0.000 0.324 99 G C -1.332 173.711 174.900 0.239 0.000 1.214 99 G CA -0.485 44.841 45.100 0.376 0.000 0.947 99 G HN 0.440 nan 8.290 nan 0.000 0.478 100 R N 1.556 122.213 120.500 0.262 0.000 2.514 100 R HA 0.627 4.967 4.340 -0.000 0.000 0.296 100 R C -1.751 174.763 176.300 0.357 0.000 1.012 100 R CA -0.714 55.531 56.100 0.241 0.000 0.897 100 R CB 1.209 31.738 30.300 0.382 0.000 1.184 100 R HN 0.587 nan 8.270 nan 0.000 0.440 101 F N 0.731 120.680 119.950 -0.002 0.000 2.668 101 F HA 0.895 5.422 4.527 -0.000 0.000 0.309 101 F C -0.563 174.868 175.800 -0.615 0.000 1.117 101 F CA -0.443 57.301 58.000 -0.427 0.000 0.951 101 F CB 1.725 40.239 39.000 -0.809 0.000 1.323 101 F HN 0.730 nan 8.300 nan 0.000 0.451 102 G N -0.549 107.593 108.800 -1.097 0.000 2.317 102 G HA2 0.537 4.497 3.960 -0.000 0.000 0.293 102 G HA3 0.537 4.497 3.960 -0.000 0.000 0.293 102 G C -1.749 172.769 174.900 -0.636 0.000 1.287 102 G CA -0.308 44.389 45.100 -0.673 0.000 0.850 102 G HN 1.805 nan 8.290 nan 0.000 0.515 103 c N -1.258 117.256 118.600 -0.144 0.000 3.285 103 c HA 1.033 5.603 4.570 -0.000 0.000 0.320 103 c C -0.834 173.339 174.090 0.138 0.000 1.411 103 c CA -0.644 55.693 56.329 0.013 0.000 1.429 103 c CB 1.208 43.678 42.510 -0.066 0.000 1.812 103 c HN 1.367 nan 8.230 nan 0.000 0.454 104 E N 0.489 120.773 120.200 0.140 0.000 2.392 104 E HA 0.740 5.090 4.350 -0.000 0.000 0.279 104 E C -1.457 175.213 176.600 0.118 0.000 0.964 104 E CA -0.734 55.756 56.400 0.149 0.000 0.777 104 E CB 1.780 31.583 29.700 0.172 0.000 1.249 104 E HN 1.050 nan 8.360 nan 0.000 0.449 105 I N -1.988 118.664 120.570 0.137 0.000 2.892 105 I HA 0.716 4.886 4.170 -0.000 0.000 0.306 105 I C -0.963 175.236 176.117 0.136 0.000 1.078 105 I CA -0.799 60.576 61.300 0.125 0.000 1.032 105 I CB 2.246 40.325 38.000 0.131 0.000 1.229 105 I HN 0.725 nan 8.210 nan 0.000 0.435 106 E N 3.272 123.534 120.200 0.103 0.000 2.302 106 E HA 0.346 4.696 4.350 -0.000 0.000 0.263 106 E C -1.014 175.632 176.600 0.077 0.000 0.897 106 E CA -0.576 55.869 56.400 0.074 0.000 0.809 106 E CB 0.687 30.410 29.700 0.038 0.000 1.270 106 E HN 0.882 nan 8.360 nan 0.000 0.410 107 N N 4.974 123.735 118.700 0.102 0.000 2.621 107 N HA -0.244 4.496 4.740 -0.000 0.000 0.269 107 N C -0.961 174.598 175.510 0.083 0.000 1.154 107 N CA 0.940 54.044 53.050 0.089 0.000 0.696 107 N CB -0.938 37.580 38.487 0.053 0.000 0.878 107 N HN 0.736 nan 8.380 nan 0.000 0.550 108 N N 1.276 120.038 118.700 0.103 0.000 2.726 108 N HA -0.279 4.461 4.740 -0.000 0.000 0.287 108 N C -1.040 174.501 175.510 0.052 0.000 1.052 108 N CA 1.931 55.023 53.050 0.070 0.000 0.805 108 N CB -0.463 38.052 38.487 0.046 0.000 0.944 108 N HN 0.788 nan 8.380 nan 0.000 0.574 109 R N 0.914 121.449 120.500 0.058 0.000 3.321 109 R HA 0.026 4.366 4.340 -0.000 0.000 0.285 109 R C -1.007 175.323 176.300 0.050 0.000 1.149 109 R CA -0.408 55.718 56.100 0.044 0.000 1.191 109 R CB 0.222 30.546 30.300 0.039 0.000 1.276 109 R HN 0.229 nan 8.270 nan 0.000 0.429 110 S N 1.856 117.581 115.700 0.041 0.000 2.998 110 S HA -0.069 4.401 4.470 -0.000 0.000 0.348 110 S C 1.246 175.879 174.600 0.055 0.000 1.210 110 S CA 0.725 58.952 58.200 0.045 0.000 1.118 110 S CB 0.378 63.594 63.200 0.028 0.000 0.832 110 S HN 0.635 nan 8.310 nan 0.000 0.516 111 S N 2.015 117.757 115.700 0.069 0.000 2.556 111 S HA 0.513 4.983 4.470 -0.000 0.000 0.216 111 S C 0.758 175.409 174.600 0.086 0.000 0.970 111 S CA -0.047 58.195 58.200 0.069 0.000 0.912 111 S CB 0.304 63.543 63.200 0.065 0.000 0.790 111 S HN 1.040 nan 8.310 nan 0.000 0.504 112 G N -0.426 108.437 108.800 0.105 0.000 2.339 112 G HA2 0.581 4.541 3.960 -0.000 0.000 0.302 112 G HA3 0.581 4.541 3.960 -0.000 0.000 0.302 112 G C -1.482 173.532 174.900 0.190 0.000 1.425 112 G CA -0.225 44.963 45.100 0.146 0.000 0.899 112 G HN 1.048 nan 8.290 nan 0.000 0.619 113 A N -0.792 122.183 122.820 0.258 0.000 2.601 113 A HA 1.091 5.411 4.320 -0.000 0.000 0.291 113 A C -1.299 176.542 177.584 0.428 0.000 1.075 113 A CA -0.091 52.095 52.037 0.247 0.000 0.671 113 A CB 1.273 20.330 19.000 0.096 0.000 1.277 113 A HN 2.360 nan 8.150 nan 0.000 0.417 114 F N -2.702 117.394 119.950 0.242 0.000 2.693 114 F HA 0.885 5.412 4.527 -0.000 0.000 0.309 114 F C -1.689 174.391 175.800 0.467 0.000 1.129 114 F CA -1.311 56.876 58.000 0.312 0.000 0.948 114 F CB 1.237 40.384 39.000 0.246 0.000 1.315 114 F HN 0.769 nan 8.300 nan 0.000 0.447 115 W N 3.426 124.976 121.300 0.416 0.000 3.268 115 W HA 0.583 5.243 4.660 -0.000 0.000 0.330 115 W C -2.006 174.803 176.519 0.484 0.000 1.074 115 W CA -1.240 56.342 57.345 0.396 0.000 1.263 115 W CB 2.085 31.713 29.460 0.279 0.000 1.250 115 W HN 0.908 nan 8.180 nan 0.000 0.425 116 K N 3.859 124.735 120.400 0.793 0.000 2.532 116 K HA 0.612 4.932 4.320 -0.000 0.000 0.265 116 K C -1.933 174.855 176.600 0.314 0.000 0.948 116 K CA -0.510 56.121 56.287 0.573 0.000 0.842 116 K CB 2.386 35.100 32.500 0.357 0.000 1.392 116 K HN 0.193 nan 8.250 nan 0.000 0.436 117 Y N 0.748 121.246 120.300 0.329 0.000 2.499 117 Y HA 0.454 5.004 4.550 -0.000 0.000 0.347 117 Y C -1.185 174.739 175.900 0.040 0.000 0.987 117 Y CA -0.595 57.712 58.100 0.346 0.000 1.044 117 Y CB 1.749 40.477 38.460 0.446 0.000 1.245 117 Y HN 0.368 nan 8.280 nan 0.000 0.461 118 Y N 1.695 122.310 120.300 0.526 0.000 2.326 118 Y HA 0.329 4.879 4.550 -0.000 0.000 0.329 118 Y C -1.132 174.983 175.900 0.359 0.000 0.973 118 Y CA -1.265 57.071 58.100 0.393 0.000 1.162 118 Y CB 1.153 39.770 38.460 0.262 0.000 1.147 118 Y HN 0.528 nan 8.280 nan 0.000 0.456 119 Y N 4.061 124.556 120.300 0.325 0.000 2.341 119 Y HA 0.331 4.881 4.550 -0.000 0.000 0.340 119 Y C 0.150 176.148 175.900 0.164 0.000 0.997 119 Y CA -1.254 56.939 58.100 0.154 0.000 1.149 119 Y CB 0.565 39.050 38.460 0.042 0.000 1.171 119 Y HN 0.740 nan 8.280 nan 0.000 0.494 120 D N 4.842 125.019 120.400 -0.371 0.000 2.697 120 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 120 D C 1.286 177.554 176.300 -0.054 0.000 1.167 120 D CA 1.814 55.639 54.000 -0.292 0.000 0.656 120 D CB -1.094 39.387 40.800 -0.531 0.000 1.025 120 D HN 1.150 nan 8.370 nan 0.000 0.419 121 G N -0.768 108.068 108.800 0.060 0.000 2.377 121 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.250 121 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.250 121 G C 0.550 175.557 174.900 0.178 0.000 1.039 121 G CA 0.963 46.111 45.100 0.081 0.000 0.625 121 G HN 0.542 nan 8.290 nan 0.000 0.526 122 K N 1.233 121.749 120.400 0.194 0.000 2.154 122 K HA 0.426 4.746 4.320 -0.000 0.000 0.264 122 K C -0.561 176.242 176.600 0.338 0.000 1.008 122 K CA -0.569 55.855 56.287 0.228 0.000 0.937 122 K CB 0.480 33.092 32.500 0.185 0.000 1.002 122 K HN 0.147 nan 8.250 nan 0.000 0.469 123 D N 1.277 121.802 120.400 0.208 0.000 2.417 123 D HA -0.020 4.620 4.640 -0.000 0.000 0.250 123 D C -0.073 176.379 176.300 0.253 0.000 1.166 123 D CA 0.399 54.421 54.000 0.037 0.000 0.881 123 D CB 0.391 40.927 40.800 -0.440 0.000 1.164 123 D HN 0.418 nan 8.370 nan 0.000 0.467 124 Y N 3.104 123.530 120.300 0.209 0.000 2.488 124 Y HA 0.418 4.968 4.550 -0.000 0.000 0.262 124 Y C 0.172 176.273 175.900 0.336 0.000 1.108 124 Y CA 0.155 58.410 58.100 0.257 0.000 1.299 124 Y CB 0.490 39.068 38.460 0.197 0.000 1.231 124 Y HN 0.413 nan 8.280 nan 0.000 0.507 125 I N 0.552 121.401 120.570 0.466 0.000 2.894 125 I HA 0.321 4.491 4.170 -0.000 0.000 0.302 125 I C -1.638 174.887 176.117 0.680 0.000 1.188 125 I CA -0.736 60.769 61.300 0.342 0.000 1.014 125 I CB 2.244 40.278 38.000 0.056 0.000 1.242 125 I HN 0.289 nan 8.210 nan 0.000 0.430 126 E N 5.198 125.781 120.200 0.638 0.000 2.343 126 E HA 0.281 4.631 4.350 -0.000 0.000 0.278 126 E C -2.077 174.780 176.600 0.428 0.000 0.910 126 E CA -0.649 56.147 56.400 0.659 0.000 0.757 126 E CB 2.217 32.300 29.700 0.637 0.000 1.218 126 E HN 0.443 nan 8.360 nan 0.000 0.435 127 F N 4.180 124.083 119.950 -0.077 0.000 2.411 127 F HA 0.366 4.893 4.527 -0.000 0.000 0.350 127 F C -0.243 175.396 175.800 -0.269 0.000 1.114 127 F CA -0.645 56.921 58.000 -0.723 0.000 1.135 127 F CB 0.944 38.999 39.000 -1.575 0.000 1.120 127 F HN 0.363 nan 8.300 nan 0.000 0.495 128 N N 6.227 124.329 118.700 -0.996 0.000 2.609 128 N HA 0.066 4.806 4.740 -0.000 0.000 0.234 128 N C 0.583 175.470 175.510 -1.039 0.000 1.001 128 N CA -0.295 52.357 53.050 -0.663 0.000 0.926 128 N CB 0.862 39.119 38.487 -0.383 0.000 1.130 128 N HN 0.852 nan 8.380 nan 0.000 0.510 129 K N 1.827 121.809 120.400 -0.697 0.000 2.585 129 K HA -0.064 4.255 4.320 -0.000 0.000 0.194 129 K C 0.294 176.789 176.600 -0.176 0.000 1.037 129 K CA 0.983 57.084 56.287 -0.310 0.000 0.964 129 K CB 0.355 32.961 32.500 0.177 0.000 0.787 129 K HN 0.284 nan 8.250 nan 0.000 0.488 130 E N 1.531 121.609 120.200 -0.204 0.000 2.057 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.190 130 E C 2.114 178.645 176.600 -0.114 0.000 0.969 130 E CA 0.617 56.952 56.400 -0.107 0.000 0.812 130 E CB -0.392 29.263 29.700 -0.076 0.000 0.777 130 E HN 0.295 nan 8.360 nan 0.000 0.455 131 I N 1.900 122.370 120.570 -0.166 0.000 2.103 131 I HA -0.208 3.962 4.170 -0.000 0.000 0.241 131 I C -0.916 175.153 176.117 -0.079 0.000 1.036 131 I CA 1.226 62.451 61.300 -0.126 0.000 1.300 131 I CB -1.325 36.579 38.000 -0.161 0.000 1.010 131 I HN 0.155 nan 8.210 nan 0.000 0.406 132 P HA 0.508 nan 4.420 nan 0.000 0.298 132 P C -1.173 176.001 177.300 -0.211 0.000 1.314 132 P CA -0.013 62.961 63.100 -0.210 0.000 0.854 132 P CB 2.253 33.944 31.700 -0.014 0.000 1.019 133 A N 2.294 124.802 122.820 -0.521 0.000 2.544 133 A HA 0.547 4.866 4.320 -0.000 0.000 0.291 133 A C -2.032 175.323 177.584 -0.381 0.000 1.055 133 A CA -0.852 51.052 52.037 -0.221 0.000 0.651 133 A CB 0.378 19.349 19.000 -0.048 0.000 1.296 133 A HN 0.429 nan 8.150 nan 0.000 0.431 134 W N 0.259 121.597 121.300 0.063 0.000 2.313 134 W HA 0.541 5.201 4.660 0.000 0.000 0.328 134 W C -0.191 176.268 176.519 -0.099 0.000 1.197 134 W CA -0.132 57.261 57.345 0.080 0.000 1.235 134 W CB 1.539 31.104 29.460 0.175 0.000 1.158 134 W HN 0.428 nan 8.180 nan 0.000 0.578 135 V N 5.096 125.048 119.914 0.063 0.000 2.384 135 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 135 V C -1.863 173.938 176.094 -0.489 0.000 1.020 135 V CA -2.238 59.916 62.300 -0.245 0.000 0.850 135 V CB 1.259 32.877 31.823 -0.340 0.000 0.987 135 V HN 0.299 nan 8.190 nan 0.000 0.436 136 P HA 0.482 nan 4.420 nan 0.000 0.284 136 P C -0.589 176.282 177.300 -0.714 0.000 1.258 136 P CA -0.238 62.538 63.100 -0.540 0.000 0.824 136 P CB 1.868 33.340 31.700 -0.381 0.000 1.038 137 F N -1.344 118.496 119.950 -0.183 0.000 2.754 137 F HA 0.214 4.741 4.527 -0.000 0.000 0.316 137 F C 0.974 176.710 175.800 -0.107 0.000 0.959 137 F CA 0.181 58.124 58.000 -0.094 0.000 1.148 137 F CB 0.204 39.184 39.000 -0.033 0.000 0.951 137 F HN 0.193 nan 8.300 nan 0.000 0.625 138 D N 2.320 122.692 120.400 -0.047 0.000 2.163 138 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 138 D C -1.841 174.345 176.300 -0.189 0.000 1.035 138 D CA -2.120 51.845 54.000 -0.059 0.000 0.872 138 D CB 2.470 43.265 40.800 -0.009 0.000 1.183 138 D HN -0.139 nan 8.370 nan 0.000 0.445 139 P HA -0.226 nan 4.420 nan 0.000 0.215 139 P C 1.142 178.210 177.300 -0.387 0.000 1.163 139 P CA 1.636 64.662 63.100 -0.124 0.000 0.894 139 P CB 0.030 31.763 31.700 0.055 0.000 0.791 140 A N 0.466 122.958 122.820 -0.547 0.000 1.978 140 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 140 A C 2.505 179.684 177.584 -0.675 0.000 1.170 140 A CA 2.150 53.590 52.037 -0.996 0.000 0.636 140 A CB -1.536 16.961 19.000 -0.838 0.000 0.810 140 A HN 0.261 nan 8.150 nan 0.000 0.448 141 A N -1.204 121.106 122.820 -0.850 0.000 2.076 141 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 141 A C 2.068 179.276 177.584 -0.626 0.000 1.160 141 A CA 1.582 52.968 52.037 -1.085 0.000 0.653 141 A CB -0.395 17.849 19.000 -1.261 0.000 0.801 141 A HN 0.542 nan 8.150 nan 0.000 0.455 142 Q N -0.596 118.913 119.800 -0.484 0.000 2.079 142 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 142 Q C 2.080 177.885 176.000 -0.324 0.000 0.974 142 Q CA 1.040 56.640 55.803 -0.339 0.000 0.840 142 Q CB -0.301 28.288 28.738 -0.250 0.000 0.898 142 Q HN 0.626 nan 8.270 nan 0.000 0.430 143 I N 0.485 120.828 120.570 -0.378 0.000 2.202 143 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 143 I C 2.169 178.063 176.117 -0.371 0.000 1.091 143 I CA 1.358 62.470 61.300 -0.313 0.000 1.368 143 I CB -1.473 36.336 38.000 -0.318 0.000 1.058 143 I HN 0.149 nan 8.210 nan 0.000 0.410 144 T N 0.903 115.151 114.554 -0.510 0.000 2.746 144 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 144 T C 1.887 176.071 174.700 -0.861 0.000 1.039 144 T CA 1.832 63.460 62.100 -0.787 0.000 1.142 144 T CB -0.165 68.170 68.868 -0.889 0.000 0.866 144 T HN 0.242 nan 8.240 nan 0.000 0.444 145 K N 1.242 121.280 120.400 -0.602 0.000 2.063 145 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 145 K C 2.343 178.833 176.600 -0.183 0.000 1.048 145 K CA 1.605 57.678 56.287 -0.355 0.000 0.928 145 K CB -0.336 32.030 32.500 -0.223 0.000 0.713 145 K HN 0.119 nan 8.250 nan 0.000 0.442 146 Q N 0.976 120.664 119.800 -0.186 0.000 1.985 146 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 146 Q C 1.745 177.726 176.000 -0.032 0.000 0.996 146 Q CA 2.451 58.200 55.803 -0.089 0.000 0.851 146 Q CB -0.155 28.518 28.738 -0.107 0.000 0.921 146 Q HN 0.422 nan 8.270 nan 0.000 0.418 147 K N -0.922 119.424 120.400 -0.089 0.000 2.001 147 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 147 K C 1.853 178.539 176.600 0.144 0.000 1.050 147 K CA 1.572 57.861 56.287 0.004 0.000 0.934 147 K CB -0.531 31.934 32.500 -0.059 0.000 0.718 147 K HN 0.334 nan 8.250 nan 0.000 0.443 148 W N 1.620 122.777 121.300 -0.239 0.000 2.480 148 W HA -0.113 4.547 4.660 -0.000 0.000 0.257 148 W C 0.668 177.196 176.519 0.015 0.000 1.235 148 W CA 0.841 57.996 57.345 -0.317 0.000 1.218 148 W CB -0.348 28.717 29.460 -0.658 0.000 1.131 148 W HN 0.282 nan 8.180 nan 0.000 0.606 149 E N -1.458 118.946 120.200 0.341 0.000 2.758 149 E HA 0.292 4.642 4.350 -0.000 0.000 0.215 149 E C 1.819 178.582 176.600 0.272 0.000 0.985 149 E CA 0.267 56.886 56.400 0.364 0.000 1.102 149 E CB 0.288 30.148 29.700 0.267 0.000 1.042 149 E HN -0.015 nan 8.360 nan 0.000 0.480 150 A N 1.635 124.653 122.820 0.330 0.000 1.869 150 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 150 A C 1.194 178.795 177.584 0.028 0.000 1.203 150 A CA 1.391 53.542 52.037 0.191 0.000 0.638 150 A CB -0.023 19.148 19.000 0.284 0.000 0.831 150 A HN 0.085 nan 8.150 nan 0.000 0.450 151 E N -1.224 118.848 120.200 -0.212 0.000 2.166 151 E HA 0.331 4.681 4.350 -0.000 0.000 0.275 151 E C -2.066 174.295 176.600 -0.399 0.000 0.941 151 E CA -2.318 53.802 56.400 -0.466 0.000 0.784 151 E CB 1.033 30.252 29.700 -0.802 0.000 1.115 151 E HN 0.042 nan 8.360 nan 0.000 0.399 152 P HA -0.206 nan 4.420 nan 0.000 0.218 152 P C 1.343 178.606 177.300 -0.062 0.000 1.147 152 P CA 0.862 63.917 63.100 -0.076 0.000 0.827 152 P CB 0.335 31.999 31.700 -0.060 0.000 0.778 153 V N -1.727 118.090 119.914 -0.161 0.000 2.270 153 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 153 V C 2.046 178.172 176.094 0.053 0.000 1.043 153 V CA 1.815 64.068 62.300 -0.079 0.000 1.014 153 V CB -1.522 30.224 31.823 -0.129 0.000 0.645 153 V HN -0.002 nan 8.190 nan 0.000 0.447 154 Y N 1.159 121.481 120.300 0.037 0.000 2.038 154 Y HA -0.346 4.204 4.550 -0.000 0.000 0.266 154 Y C 2.716 178.654 175.900 0.063 0.000 1.220 154 Y CA 1.948 60.066 58.100 0.030 0.000 1.107 154 Y CB -1.956 36.528 38.460 0.040 0.000 0.932 154 Y HN 0.289 nan 8.280 nan 0.000 0.500 155 V N -1.632 118.470 119.914 0.314 0.000 2.392 155 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 155 V C 2.068 178.299 176.094 0.229 0.000 1.059 155 V CA 2.021 64.506 62.300 0.309 0.000 1.051 155 V CB -0.757 31.256 31.823 0.317 0.000 0.658 155 V HN 0.352 nan 8.190 nan 0.000 0.455 156 Q N 0.809 120.707 119.800 0.163 0.000 2.050 156 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 156 Q C 2.447 178.517 176.000 0.117 0.000 0.980 156 Q CA 2.098 57.976 55.803 0.126 0.000 0.840 156 Q CB -0.452 28.335 28.738 0.081 0.000 0.898 156 Q HN 0.704 nan 8.270 nan 0.000 0.424 157 R N 0.495 121.061 120.500 0.110 0.000 2.080 157 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 157 R C 2.363 178.724 176.300 0.103 0.000 1.137 157 R CA 1.365 57.525 56.100 0.099 0.000 0.943 157 R CB -0.588 29.771 30.300 0.098 0.000 0.846 157 R HN 0.260 nan 8.270 nan 0.000 0.431 158 A N 1.692 124.523 122.820 0.019 0.000 1.873 158 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 158 A C 2.110 179.724 177.584 0.050 0.000 1.193 158 A CA 1.935 53.901 52.037 -0.117 0.000 0.629 158 A CB -0.576 17.867 19.000 -0.929 0.000 0.826 158 A HN 0.307 nan 8.150 nan 0.000 0.447 159 K N -0.473 120.018 120.400 0.151 0.000 2.074 159 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 159 K C 2.170 178.875 176.600 0.175 0.000 1.048 159 K CA 1.441 57.900 56.287 0.287 0.000 0.926 159 K CB -0.383 32.275 32.500 0.263 0.000 0.713 159 K HN 0.396 nan 8.250 nan 0.000 0.444 160 A N 0.617 123.519 122.820 0.137 0.000 1.865 160 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 160 A C 2.073 179.702 177.584 0.075 0.000 1.191 160 A CA 1.720 53.812 52.037 0.093 0.000 0.623 160 A CB -1.105 17.947 19.000 0.087 0.000 0.826 160 A HN 0.608 nan 8.150 nan 0.000 0.444 161 Y N 0.740 121.055 120.300 0.025 0.000 2.040 161 Y HA -0.266 4.284 4.550 -0.000 0.000 0.275 161 Y C 2.012 177.898 175.900 -0.023 0.000 1.171 161 Y CA 2.168 60.254 58.100 -0.023 0.000 1.123 161 Y CB -0.572 37.853 38.460 -0.059 0.000 0.963 161 Y HN 0.227 nan 8.280 nan 0.000 0.493 162 L N -0.093 121.031 121.223 -0.166 0.000 2.017 162 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 162 L C 2.351 179.132 176.870 -0.148 0.000 1.073 162 L CA 2.004 56.720 54.840 -0.207 0.000 0.745 162 L CB -0.611 41.512 42.059 0.107 0.000 0.894 162 L HN 0.309 nan 8.230 nan 0.000 0.432 163 E N -0.571 119.604 120.200 -0.042 0.000 2.299 163 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 163 E C 1.534 178.102 176.600 -0.054 0.000 0.998 163 E CA 0.676 57.062 56.400 -0.023 0.000 0.851 163 E CB 0.274 29.989 29.700 0.026 0.000 0.795 163 E HN 0.588 nan 8.360 nan 0.000 0.492 164 E N 0.704 120.856 120.200 -0.080 0.000 2.307 164 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 164 E C 1.837 178.362 176.600 -0.124 0.000 0.967 164 E CA -0.092 56.264 56.400 -0.074 0.000 1.042 164 E CB 0.224 29.905 29.700 -0.032 0.000 1.126 164 E HN 0.056 nan 8.360 nan 0.000 0.484 165 E N 0.941 121.051 120.200 -0.150 0.000 2.012 165 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 165 E C 2.246 178.684 176.600 -0.270 0.000 1.007 165 E CA 1.367 57.670 56.400 -0.162 0.000 0.816 165 E CB -0.385 29.288 29.700 -0.045 0.000 0.762 165 E HN 0.224 nan 8.360 nan 0.000 0.451 166 c N 1.657 119.921 118.600 -0.561 0.000 2.359 166 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 166 c C -0.259 173.689 174.090 -0.237 0.000 1.192 166 c CA 1.765 57.813 56.329 -0.468 0.000 1.759 166 c CB -1.310 40.797 42.510 -0.672 0.000 2.038 166 c HN 0.361 nan 8.230 nan 0.000 0.448 167 P HA -0.098 nan 4.420 nan 0.000 0.216 167 P C 1.521 178.745 177.300 -0.126 0.000 1.150 167 P CA 3.069 66.097 63.100 -0.119 0.000 0.843 167 P CB -0.325 31.325 31.700 -0.083 0.000 0.787 168 A N 0.051 122.789 122.820 -0.137 0.000 1.883 168 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 168 A C 2.409 179.877 177.584 -0.193 0.000 1.186 168 A CA 2.758 54.717 52.037 -0.131 0.000 0.624 168 A CB -1.985 16.948 19.000 -0.111 0.000 0.822 168 A HN 0.217 nan 8.150 nan 0.000 0.444 169 T N 0.044 114.445 114.554 -0.255 0.000 2.788 169 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 169 T C 1.816 176.151 174.700 -0.610 0.000 1.044 169 T CA 1.454 63.275 62.100 -0.465 0.000 1.139 169 T CB -0.369 68.254 68.868 -0.408 0.000 0.867 169 T HN 0.329 nan 8.240 nan 0.000 0.454 170 L N 1.699 122.725 121.223 -0.328 0.000 2.017 170 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 170 L C 2.440 179.216 176.870 -0.156 0.000 1.073 170 L CA 1.694 56.415 54.840 -0.199 0.000 0.745 170 L CB -0.504 41.511 42.059 -0.072 0.000 0.894 170 L HN 0.014 nan 8.230 nan 0.000 0.432 171 R N 0.812 121.228 120.500 -0.139 0.000 2.094 171 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 171 R C 2.161 178.421 176.300 -0.067 0.000 1.137 171 R CA 2.181 58.224 56.100 -0.095 0.000 0.943 171 R CB -1.040 29.212 30.300 -0.080 0.000 0.850 171 R HN 0.653 nan 8.270 nan 0.000 0.433 172 K N -0.431 119.907 120.400 -0.103 0.000 2.057 172 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 172 K C 1.990 178.703 176.600 0.188 0.000 1.049 172 K CA 1.416 57.709 56.287 0.010 0.000 0.931 172 K CB -0.496 31.966 32.500 -0.063 0.000 0.714 172 K HN 0.064 nan 8.250 nan 0.000 0.440 173 Y N 1.757 122.034 120.300 -0.039 0.000 2.274 173 Y HA -0.042 4.508 4.550 -0.000 0.000 0.290 173 Y C 2.198 178.138 175.900 0.067 0.000 1.145 173 Y CA 0.126 58.198 58.100 -0.047 0.000 1.203 173 Y CB -0.689 37.633 38.460 -0.230 0.000 0.984 173 Y HN -0.011 nan 8.280 nan 0.000 0.533 174 L N -0.156 121.152 121.223 0.141 0.000 2.042 174 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 174 L C 2.306 179.203 176.870 0.045 0.000 1.076 174 L CA 1.501 56.343 54.840 0.003 0.000 0.749 174 L CB -0.473 41.474 42.059 -0.188 0.000 0.893 174 L HN 0.151 nan 8.230 nan 0.000 0.432 175 K N -0.794 119.662 120.400 0.092 0.000 2.152 175 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 175 K C 1.778 178.364 176.600 -0.023 0.000 1.048 175 K CA 1.603 57.899 56.287 0.016 0.000 0.933 175 K CB -0.159 32.344 32.500 0.006 0.000 0.721 175 K HN 0.274 nan 8.250 nan 0.000 0.447 176 Y N -0.514 119.813 120.300 0.045 0.000 2.497 176 Y HA 0.100 4.650 4.550 -0.000 0.000 0.265 176 Y C 1.936 177.866 175.900 0.050 0.000 1.111 176 Y CA 0.220 58.351 58.100 0.052 0.000 1.288 176 Y CB 0.609 39.122 38.460 0.088 0.000 1.082 176 Y HN -0.099 nan 8.280 nan 0.000 0.536 177 S N -0.951 114.898 115.700 0.249 0.000 2.524 177 S HA 0.011 4.481 4.470 -0.000 0.000 0.215 177 S C 1.752 176.392 174.600 0.067 0.000 0.986 177 S CA -0.018 58.289 58.200 0.178 0.000 0.911 177 S CB 0.151 63.604 63.200 0.422 0.000 0.805 177 S HN 0.088 nan 8.310 nan 0.000 0.501 178 K N 3.829 124.251 120.400 0.037 0.000 2.089 178 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 178 K C 1.609 178.217 176.600 0.014 0.000 1.048 178 K CA 1.737 58.031 56.287 0.012 0.000 0.926 178 K CB -0.398 32.090 32.500 -0.020 0.000 0.714 178 K HN 0.502 nan 8.250 nan 0.000 0.448 179 N N -0.240 118.445 118.700 -0.024 0.000 2.550 179 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 179 N C 1.428 176.882 175.510 -0.093 0.000 1.110 179 N CA 1.083 54.104 53.050 -0.049 0.000 0.912 179 N CB 0.037 38.484 38.487 -0.066 0.000 0.968 179 N HN 0.327 nan 8.380 nan 0.000 0.448 180 I N -0.064 120.432 120.570 -0.124 0.000 3.534 180 I HA 0.057 4.227 4.170 -0.000 0.000 0.251 180 I C 1.794 177.835 176.117 -0.127 0.000 1.136 180 I CA -0.066 61.086 61.300 -0.247 0.000 1.475 180 I CB -0.062 37.635 38.000 -0.505 0.000 1.526 180 I HN -0.130 nan 8.210 nan 0.000 0.454 181 L N 1.253 122.512 121.223 0.059 0.000 2.447 181 L HA -0.162 4.178 4.340 -0.000 0.000 0.225 181 L C 1.117 178.205 176.870 0.365 0.000 1.148 181 L CA 1.029 56.044 54.840 0.292 0.000 0.808 181 L CB -0.506 41.817 42.059 0.440 0.000 0.928 181 L HN 0.394 nan 8.230 nan 0.000 0.448 182 D N -0.800 119.746 120.400 0.244 0.000 2.473 182 D HA 0.039 4.679 4.640 -0.000 0.000 0.230 182 D C 0.821 177.244 176.300 0.205 0.000 1.097 182 D CA -0.135 54.011 54.000 0.244 0.000 0.861 182 D CB 0.368 41.285 40.800 0.196 0.000 1.114 182 D HN 0.358 nan 8.370 nan 0.000 0.500 183 R N 1.243 121.838 120.500 0.159 0.000 2.817 183 R HA 0.043 4.383 4.340 -0.000 0.000 0.264 183 R C -0.095 176.361 176.300 0.259 0.000 1.009 183 R CA 0.481 56.671 56.100 0.150 0.000 1.133 183 R CB 0.230 30.570 30.300 0.067 0.000 1.013 183 R HN -0.203 nan 8.270 nan 0.000 0.453 184 Q N 1.761 121.688 119.800 0.211 0.000 2.932 184 Q HA 0.175 4.515 4.340 -0.000 0.000 0.248 184 Q C -1.515 174.628 176.000 0.237 0.000 0.982 184 Q CA -0.476 55.478 55.803 0.251 0.000 0.730 184 Q CB 1.644 30.478 28.738 0.161 0.000 1.249 184 Q HN 0.586 nan 8.270 nan 0.000 0.476 185 D N 4.058 124.624 120.400 0.277 0.000 2.336 185 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 185 D C -2.054 174.345 176.300 0.165 0.000 1.213 185 D CA -1.342 52.771 54.000 0.188 0.000 0.870 185 D CB 0.998 41.903 40.800 0.176 0.000 1.076 185 D HN 0.165 nan 8.370 nan 0.000 0.483 186 P HA 0.174 nan 4.420 nan 0.000 0.274 186 P C -2.642 174.612 177.300 -0.076 0.000 1.231 186 P CA -1.460 61.636 63.100 -0.006 0.000 0.790 186 P CB 0.262 31.971 31.700 0.014 0.000 0.951 187 P HA 0.115 nan 4.420 nan 0.000 0.282 187 P C -0.453 176.692 177.300 -0.258 0.000 1.262 187 P CA 0.007 62.984 63.100 -0.204 0.000 0.773 187 P CB 0.530 31.941 31.700 -0.482 0.000 0.879 188 S N 2.015 117.441 115.700 -0.457 0.000 2.537 188 S HA 0.387 4.857 4.470 -0.000 0.000 0.275 188 S C 0.478 174.815 174.600 -0.438 0.000 1.272 188 S CA -0.566 57.310 58.200 -0.539 0.000 1.050 188 S CB 0.721 63.368 63.200 -0.922 0.000 0.961 188 S HN 0.438 nan 8.310 nan 0.000 0.496 189 V N 0.975 120.814 119.914 -0.124 0.000 2.628 189 V HA 0.900 5.020 4.120 -0.000 0.000 0.306 189 V C -0.677 175.514 176.094 0.163 0.000 1.045 189 V CA -0.711 61.613 62.300 0.041 0.000 0.905 189 V CB 1.519 33.320 31.823 -0.037 0.000 0.997 189 V HN 0.532 nan 8.190 nan 0.000 0.436 190 V N 4.218 124.278 119.914 0.243 0.000 2.686 190 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 190 V C -0.265 175.949 176.094 0.201 0.000 1.065 190 V CA -0.538 61.897 62.300 0.224 0.000 0.894 190 V CB 2.016 33.987 31.823 0.247 0.000 1.004 190 V HN 0.840 nan 8.190 nan 0.000 0.424 191 V N 3.604 123.653 119.914 0.224 0.000 2.472 191 V HA 0.663 4.783 4.120 -0.000 0.000 0.290 191 V C 0.271 176.546 176.094 0.302 0.000 1.037 191 V CA 0.056 62.547 62.300 0.317 0.000 0.908 191 V CB 1.997 34.090 31.823 0.450 0.000 0.985 191 V HN 0.988 nan 8.190 nan 0.000 0.454 192 T N 3.021 117.726 114.554 0.252 0.000 2.906 192 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 192 T C -0.629 174.104 174.700 0.056 0.000 1.075 192 T CA -0.489 61.712 62.100 0.168 0.000 1.005 192 T CB 1.866 70.797 68.868 0.105 0.000 1.136 192 T HN 0.900 nan 8.240 nan 0.000 0.498 193 S N 1.733 117.474 115.700 0.067 0.000 2.569 193 S HA 0.805 5.275 4.470 -0.000 0.000 0.280 193 S C -1.513 173.126 174.600 0.065 0.000 1.111 193 S CA -0.742 57.429 58.200 -0.049 0.000 0.887 193 S CB 2.203 65.371 63.200 -0.054 0.000 1.095 193 S HN 0.889 nan 8.310 nan 0.000 0.476 194 H N 0.618 119.625 119.070 -0.105 0.000 3.114 194 H HA 0.357 4.913 4.556 -0.000 0.000 0.325 194 H C -2.196 173.076 175.328 -0.093 0.000 1.206 194 H CA -0.136 55.871 56.048 -0.068 0.000 1.316 194 H CB 1.855 31.583 29.762 -0.057 0.000 1.981 194 H HN 0.924 nan 8.280 nan 0.000 0.527 195 Q N 3.795 123.288 119.800 -0.512 0.000 2.275 195 Q HA 0.659 4.999 4.340 -0.000 0.000 0.266 195 Q C -1.466 174.381 176.000 -0.254 0.000 1.002 195 Q CA -0.722 54.940 55.803 -0.236 0.000 0.761 195 Q CB 1.711 30.338 28.738 -0.186 0.000 1.255 195 Q HN 0.697 nan 8.270 nan 0.000 0.446 196 A N 5.177 128.002 122.820 0.009 0.000 2.351 196 A HA 0.603 4.923 4.320 -0.000 0.000 0.257 196 A C -2.245 175.335 177.584 -0.006 0.000 1.087 196 A CA -1.168 50.911 52.037 0.070 0.000 0.798 196 A CB -0.039 19.028 19.000 0.112 0.000 1.033 196 A HN 0.667 nan 8.150 nan 0.000 0.488 197 P HA 0.073 nan 4.420 nan 0.000 0.267 197 P C 0.946 178.240 177.300 -0.010 0.000 1.200 197 P CA 1.447 64.539 63.100 -0.013 0.000 0.772 197 P CB 0.466 32.163 31.700 -0.004 0.000 0.855 198 G N 0.976 109.768 108.800 -0.015 0.000 2.216 198 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.269 198 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.269 198 G C 0.236 175.127 174.900 -0.015 0.000 0.981 198 G CA 1.081 46.173 45.100 -0.013 0.000 0.658 198 G HN 0.755 nan 8.290 nan 0.000 0.539 199 E N -0.372 119.818 120.200 -0.018 0.000 2.469 199 E HA 0.678 5.028 4.350 -0.000 0.000 0.246 199 E C 0.425 177.003 176.600 -0.037 0.000 0.969 199 E CA -1.036 55.351 56.400 -0.022 0.000 0.881 199 E CB 0.840 30.534 29.700 -0.011 0.000 1.320 199 E HN 0.271 nan 8.360 nan 0.000 0.421 200 K N 0.607 120.979 120.400 -0.047 0.000 2.132 200 K HA 0.283 4.603 4.320 -0.000 0.000 0.241 200 K C -0.503 176.040 176.600 -0.095 0.000 1.000 200 K CA -0.734 55.511 56.287 -0.071 0.000 0.911 200 K CB 0.943 33.395 32.500 -0.080 0.000 1.093 200 K HN 0.197 nan 8.250 nan 0.000 0.460 201 K N 2.296 122.616 120.400 -0.134 0.000 2.276 201 K HA 0.064 4.384 4.320 -0.000 0.000 0.285 201 K C -0.872 175.570 176.600 -0.264 0.000 1.062 201 K CA -0.381 55.797 56.287 -0.182 0.000 0.918 201 K CB 0.458 32.846 32.500 -0.187 0.000 1.055 201 K HN 0.449 nan 8.250 nan 0.000 0.477 202 K N 5.415 125.676 120.400 -0.233 0.000 2.307 202 K HA 0.321 4.641 4.320 -0.000 0.000 0.263 202 K C -0.626 175.746 176.600 -0.381 0.000 0.973 202 K CA -0.700 55.415 56.287 -0.287 0.000 0.846 202 K CB 1.145 33.556 32.500 -0.149 0.000 1.100 202 K HN 0.361 nan 8.250 nan 0.000 0.438 203 L N 3.056 123.898 121.223 -0.636 0.000 2.326 203 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 203 L C -0.007 176.654 176.870 -0.349 0.000 1.092 203 L CA -0.528 53.851 54.840 -0.769 0.000 0.810 203 L CB 0.967 42.120 42.059 -1.510 0.000 1.153 203 L HN 0.694 nan 8.230 nan 0.000 0.439 204 K N 2.790 123.214 120.400 0.039 0.000 2.397 204 K HA 0.448 4.768 4.320 -0.000 0.000 0.253 204 K C -1.652 175.266 176.600 0.530 0.000 0.932 204 K CA -0.534 55.945 56.287 0.320 0.000 0.795 204 K CB 2.077 34.665 32.500 0.146 0.000 1.159 204 K HN 0.667 nan 8.250 nan 0.000 0.424 205 c N 5.747 124.676 118.600 0.548 0.000 2.322 205 c HA 0.672 5.242 4.570 -0.000 0.000 0.324 205 c C -1.233 173.005 174.090 0.247 0.000 1.284 205 c CA -0.795 55.667 56.329 0.222 0.000 1.606 205 c CB 0.161 42.489 42.510 -0.303 0.000 2.251 205 c HN 0.822 nan 8.230 nan 0.000 0.502 206 L N 6.323 127.689 121.223 0.240 0.000 2.376 206 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 206 L C -0.091 177.001 176.870 0.370 0.000 0.987 206 L CA -0.012 55.033 54.840 0.341 0.000 0.828 206 L CB 1.443 43.685 42.059 0.304 0.000 1.249 206 L HN 0.857 nan 8.230 nan 0.000 0.409 207 A N 4.713 127.754 122.820 0.369 0.000 2.305 207 A HA 0.797 5.117 4.320 -0.000 0.000 0.322 207 A C -1.410 176.565 177.584 0.652 0.000 1.187 207 A CA -0.269 51.945 52.037 0.294 0.000 0.825 207 A CB 0.542 19.540 19.000 -0.003 0.000 1.164 207 A HN 0.889 nan 8.150 nan 0.000 0.498 208 Y N -1.646 118.910 120.300 0.427 0.000 2.705 208 Y HA 0.592 5.142 4.550 -0.000 0.000 0.332 208 Y C -0.224 175.862 175.900 0.309 0.000 1.221 208 Y CA -1.228 57.104 58.100 0.387 0.000 1.059 208 Y CB 0.667 39.264 38.460 0.228 0.000 1.298 208 Y HN 0.613 nan 8.280 nan 0.000 0.459 209 D N -0.044 120.530 120.400 0.291 0.000 2.983 209 D HA -0.228 4.412 4.640 -0.000 0.000 0.225 209 D C -0.567 175.815 176.300 0.137 0.000 1.174 209 D CA 1.670 55.767 54.000 0.160 0.000 0.831 209 D CB -1.461 39.415 40.800 0.126 0.000 1.104 209 D HN 0.580 nan 8.370 nan 0.000 0.421 210 F N -0.933 119.064 119.950 0.078 0.000 2.457 210 F HA 0.748 5.275 4.527 -0.000 0.000 0.330 210 F C -0.414 175.536 175.800 0.249 0.000 1.069 210 F CA -1.300 56.703 58.000 0.005 0.000 1.009 210 F CB 1.236 40.043 39.000 -0.322 0.000 1.276 210 F HN -0.102 nan 8.300 nan 0.000 0.492 211 Y N 0.761 121.265 120.300 0.340 0.000 2.465 211 Y HA 0.424 4.974 4.550 -0.000 0.000 0.323 211 Y C -3.054 173.106 175.900 0.433 0.000 1.191 211 Y CA -2.163 56.152 58.100 0.359 0.000 1.082 211 Y CB 1.934 40.538 38.460 0.240 0.000 1.334 211 Y HN 0.439 nan 8.280 nan 0.000 0.449 212 P HA 0.189 nan 4.420 nan 0.000 0.274 212 P C 0.440 177.523 177.300 -0.361 0.000 1.264 212 P CA 0.918 63.556 63.100 -0.769 0.000 0.795 212 P CB 0.748 32.143 31.700 -0.508 0.000 1.064 213 G N -0.565 107.698 108.800 -0.896 0.000 2.421 213 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 213 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 213 G C 0.523 175.244 174.900 -0.298 0.000 1.143 213 G CA 0.415 44.783 45.100 -1.220 0.000 0.784 213 G HN 0.378 nan 8.290 nan 0.000 0.541 214 K N 0.678 120.941 120.400 -0.229 0.000 2.437 214 K HA 0.293 4.613 4.320 -0.000 0.000 0.277 214 K C -0.631 175.950 176.600 -0.031 0.000 1.073 214 K CA 0.218 56.429 56.287 -0.127 0.000 1.105 214 K CB -0.310 32.093 32.500 -0.162 0.000 0.881 214 K HN 0.225 nan 8.250 nan 0.000 0.475 215 I N 2.297 122.850 120.570 -0.030 0.000 3.004 215 I HA 0.262 4.432 4.170 -0.000 0.000 0.305 215 I C -1.868 174.209 176.117 -0.067 0.000 1.312 215 I CA -0.870 60.394 61.300 -0.060 0.000 0.992 215 I CB 2.174 40.027 38.000 -0.245 0.000 1.282 215 I HN 0.735 nan 8.210 nan 0.000 0.449 216 D N 4.829 125.191 120.400 -0.063 0.000 2.471 216 D HA 0.559 5.199 4.640 -0.000 0.000 0.245 216 D C -1.690 174.615 176.300 0.009 0.000 1.116 216 D CA -0.184 53.815 54.000 -0.002 0.000 0.853 216 D CB 1.743 42.565 40.800 0.037 0.000 1.123 216 D HN 0.163 nan 8.370 nan 0.000 0.540 217 V N 6.020 125.943 119.914 0.015 0.000 2.443 217 V HA 0.508 4.628 4.120 -0.000 0.000 0.293 217 V C -0.465 175.645 176.094 0.027 0.000 1.021 217 V CA -0.685 61.587 62.300 -0.046 0.000 0.848 217 V CB 1.456 33.234 31.823 -0.074 0.000 0.998 217 V HN 0.775 nan 8.190 nan 0.000 0.424 218 H N 1.685 120.681 119.070 -0.123 0.000 3.037 218 H HA 0.463 5.019 4.556 -0.000 0.000 0.355 218 H C -2.050 173.175 175.328 -0.172 0.000 1.263 218 H CA -1.077 54.921 56.048 -0.085 0.000 1.129 218 H CB 1.163 30.903 29.762 -0.037 0.000 1.861 218 H HN 0.514 nan 8.280 nan 0.000 0.546 219 W N 1.344 122.672 121.300 0.048 0.000 2.436 219 W HA 0.491 5.151 4.660 -0.000 0.000 0.347 219 W C 0.038 176.568 176.519 0.019 0.000 1.136 219 W CA -0.206 57.154 57.345 0.024 0.000 1.286 219 W CB 1.978 31.504 29.460 0.110 0.000 1.253 219 W HN 0.787 nan 8.180 nan 0.000 0.617 220 T N -0.327 114.397 114.554 0.283 0.000 2.893 220 T HA 0.528 4.878 4.350 -0.000 0.000 0.293 220 T C -1.080 173.671 174.700 0.085 0.000 1.027 220 T CA -1.191 60.964 62.100 0.092 0.000 0.988 220 T CB 1.883 70.648 68.868 -0.173 0.000 1.043 220 T HN 0.515 nan 8.240 nan 0.000 0.461 221 R N 2.276 122.746 120.500 -0.050 0.000 2.275 221 R HA 0.544 4.884 4.340 -0.000 0.000 0.326 221 R C 0.704 176.877 176.300 -0.210 0.000 0.973 221 R CA 0.243 56.123 56.100 -0.368 0.000 0.854 221 R CB 0.126 30.280 30.300 -0.244 0.000 1.156 221 R HN 1.335 nan 8.270 nan 0.000 0.487 222 A N 2.918 125.612 122.820 -0.210 0.000 2.847 222 A HA -0.215 4.105 4.320 -0.000 0.000 0.263 222 A C 1.023 178.590 177.584 -0.028 0.000 1.391 222 A CA 1.437 53.419 52.037 -0.092 0.000 0.866 222 A CB -2.002 16.949 19.000 -0.083 0.000 1.057 222 A HN 1.552 nan 8.150 nan 0.000 0.673 223 G N -1.991 106.803 108.800 -0.009 0.000 2.201 223 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.212 223 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.212 223 G C -0.173 174.737 174.900 0.015 0.000 0.994 223 G CA 0.976 46.093 45.100 0.028 0.000 0.644 223 G HN 1.693 nan 8.290 nan 0.000 0.508 224 E N 0.833 121.032 120.200 -0.001 0.000 2.156 224 E HA 0.535 4.885 4.350 -0.000 0.000 0.279 224 E C 0.492 177.107 176.600 0.026 0.000 0.965 224 E CA -0.679 55.726 56.400 0.008 0.000 0.789 224 E CB 1.790 31.494 29.700 0.006 0.000 1.098 224 E HN 0.380 nan 8.360 nan 0.000 0.397 225 V N 4.806 124.734 119.914 0.024 0.000 2.617 225 V HA -0.048 4.072 4.120 -0.000 0.000 0.304 225 V C -0.602 175.546 176.094 0.089 0.000 1.040 225 V CA 0.509 62.846 62.300 0.061 0.000 1.149 225 V CB 1.032 32.831 31.823 -0.039 0.000 0.914 225 V HN 0.706 nan 8.190 nan 0.000 0.487 226 Q N 4.325 124.225 119.800 0.168 0.000 2.293 226 Q HA 0.390 4.730 4.340 -0.000 0.000 0.261 226 Q C -0.440 175.650 176.000 0.150 0.000 0.960 226 Q CA -0.664 55.239 55.803 0.167 0.000 0.882 226 Q CB 1.665 30.549 28.738 0.244 0.000 1.275 226 Q HN 0.836 nan 8.270 nan 0.000 0.445 227 E N 4.545 124.801 120.200 0.092 0.000 2.324 227 E HA 0.158 4.508 4.350 -0.000 0.000 0.271 227 E C -2.126 174.524 176.600 0.083 0.000 1.028 227 E CA -1.403 55.040 56.400 0.073 0.000 0.890 227 E CB 0.456 30.181 29.700 0.040 0.000 1.004 227 E HN 0.245 nan 8.360 nan 0.000 0.431 228 P HA 0.031 nan 4.420 nan 0.000 0.271 228 P C -0.086 177.248 177.300 0.056 0.000 1.218 228 P CA 0.052 63.216 63.100 0.106 0.000 0.780 228 P CB 1.148 32.929 31.700 0.134 0.000 0.901 229 E N 1.180 121.403 120.200 0.038 0.000 2.250 229 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 229 E C -0.241 176.385 176.600 0.043 0.000 0.986 229 E CA 0.163 56.575 56.400 0.020 0.000 0.849 229 E CB 0.170 29.862 29.700 -0.013 0.000 0.797 229 E HN 0.280 nan 8.360 nan 0.000 0.482 230 L N 0.452 121.720 121.223 0.076 0.000 2.549 230 L HA 0.425 4.765 4.340 -0.000 0.000 0.259 230 L C -1.410 175.534 176.870 0.123 0.000 0.934 230 L CA -0.477 54.425 54.840 0.104 0.000 0.865 230 L CB 1.815 43.957 42.059 0.137 0.000 1.352 230 L HN -0.146 nan 8.230 nan 0.000 0.410 231 R N 2.105 122.631 120.500 0.044 0.000 2.943 231 R HA 0.999 5.339 4.340 -0.000 0.000 0.246 231 R C -0.875 175.239 176.300 -0.310 0.000 1.201 231 R CA -0.881 55.156 56.100 -0.105 0.000 1.056 231 R CB 2.029 32.265 30.300 -0.107 0.000 1.243 231 R HN 0.902 nan 8.270 nan 0.000 0.498 232 G N 0.785 109.100 108.800 -0.808 0.000 2.405 232 G HA2 0.352 4.312 3.960 -0.000 0.000 0.303 232 G HA3 0.352 4.312 3.960 -0.000 0.000 0.303 232 G C -2.229 171.593 174.900 -1.795 0.000 1.644 232 G CA -0.847 43.467 45.100 -1.310 0.000 0.899 232 G HN 0.660 nan 8.290 nan 0.000 0.667 233 D N -1.355 118.426 120.400 -1.032 0.000 2.623 233 D HA 0.685 5.325 4.640 -0.000 0.000 0.241 233 D C -0.809 175.401 176.300 -0.151 0.000 1.241 233 D CA -0.715 52.979 54.000 -0.510 0.000 0.788 233 D CB 2.113 42.795 40.800 -0.197 0.000 1.413 233 D HN 0.644 nan 8.370 nan 0.000 0.429 234 V N -0.104 119.813 119.914 0.005 0.000 3.114 234 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 234 V C -1.441 174.491 176.094 -0.271 0.000 1.168 234 V CA -0.947 61.301 62.300 -0.087 0.000 1.015 234 V CB 1.968 33.735 31.823 -0.094 0.000 1.050 234 V HN 0.727 nan 8.190 nan 0.000 0.433 235 L N 2.488 123.447 121.223 -0.440 0.000 2.341 235 L HA 0.653 4.993 4.340 -0.000 0.000 0.278 235 L C -0.781 175.742 176.870 -0.580 0.000 1.005 235 L CA 0.068 54.478 54.840 -0.718 0.000 0.818 235 L CB 1.507 43.147 42.059 -0.699 0.000 1.259 235 L HN 0.659 nan 8.230 nan 0.000 0.418 236 H N 4.292 123.206 119.070 -0.260 0.000 2.690 236 H HA 0.225 4.781 4.556 -0.000 0.000 0.280 236 H C 0.435 175.688 175.328 -0.125 0.000 1.138 236 H CA -0.100 55.867 56.048 -0.136 0.000 1.241 236 H CB 0.972 30.678 29.762 -0.093 0.000 1.394 236 H HN 0.774 nan 8.280 nan 0.000 0.489 237 N N 2.879 121.572 118.700 -0.012 0.000 2.104 237 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 237 N C 2.214 177.755 175.510 0.052 0.000 1.024 237 N CA 1.556 54.616 53.050 0.017 0.000 0.853 237 N CB 0.009 38.510 38.487 0.022 0.000 1.008 237 N HN 0.686 nan 8.380 nan 0.000 0.424 238 G N -0.364 108.464 108.800 0.046 0.000 2.443 238 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 238 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 238 G C 1.526 176.432 174.900 0.010 0.000 1.131 238 G CA 0.521 45.642 45.100 0.035 0.000 0.775 238 G HN 0.338 nan 8.290 nan 0.000 0.547 239 N N 0.408 119.115 118.700 0.011 0.000 2.402 239 N HA 0.036 4.776 4.740 -0.000 0.000 0.174 239 N C 1.722 177.205 175.510 -0.045 0.000 1.027 239 N CA 1.257 54.298 53.050 -0.015 0.000 0.891 239 N CB 0.157 38.644 38.487 -0.000 0.000 1.016 239 N HN 0.331 nan 8.380 nan 0.000 0.439 240 G N 0.731 109.503 108.800 -0.046 0.000 2.137 240 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 240 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 240 G C 0.025 174.894 174.900 -0.052 0.000 1.002 240 G CA 0.845 45.876 45.100 -0.116 0.000 0.702 240 G HN 0.660 nan 8.290 nan 0.000 0.515 241 T N -2.805 111.740 114.554 -0.015 0.000 2.901 241 T HA 0.752 5.102 4.350 -0.000 0.000 0.293 241 T C -0.552 174.046 174.700 -0.170 0.000 1.084 241 T CA -1.017 61.099 62.100 0.027 0.000 1.008 241 T CB 2.490 71.390 68.868 0.054 0.000 1.170 241 T HN 0.360 nan 8.240 nan 0.000 0.509 242 Y N -0.008 120.074 120.300 -0.365 0.000 2.567 242 Y HA 0.680 5.230 4.550 -0.000 0.000 0.333 242 Y C 0.510 176.031 175.900 -0.632 0.000 1.106 242 Y CA -0.794 56.946 58.100 -0.600 0.000 1.157 242 Y CB 2.121 40.018 38.460 -0.938 0.000 1.277 242 Y HN 0.653 nan 8.280 nan 0.000 0.490 243 Q N 0.787 120.551 119.800 -0.060 0.000 2.268 243 Q HA 0.503 4.843 4.340 -0.000 0.000 0.266 243 Q C -1.591 174.642 176.000 0.389 0.000 1.006 243 Q CA -0.689 55.294 55.803 0.300 0.000 0.824 243 Q CB 2.571 31.548 28.738 0.399 0.000 1.306 243 Q HN 0.565 nan 8.270 nan 0.000 0.424 244 S N 2.353 118.369 115.700 0.527 0.000 2.571 244 S HA 0.805 5.275 4.470 -0.000 0.000 0.284 244 S C -1.939 172.838 174.600 0.296 0.000 1.128 244 S CA -0.524 57.819 58.200 0.238 0.000 0.970 244 S CB 0.640 63.993 63.200 0.254 0.000 1.039 244 S HN 0.534 nan 8.310 nan 0.000 0.485 245 W N 3.022 124.415 121.300 0.154 0.000 2.975 245 W HA 0.870 5.530 4.660 -0.000 0.000 0.342 245 W C -2.006 174.589 176.519 0.127 0.000 1.168 245 W CA -1.023 56.402 57.345 0.133 0.000 1.141 245 W CB 0.583 30.119 29.460 0.126 0.000 1.445 245 W HN 0.421 nan 8.180 nan 0.000 0.560 246 V N 2.161 122.313 119.914 0.396 0.000 2.808 246 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 246 V C -1.090 175.315 176.094 0.519 0.000 1.099 246 V CA -1.070 61.441 62.300 0.352 0.000 0.920 246 V CB 1.738 33.719 31.823 0.263 0.000 1.014 246 V HN 0.569 nan 8.190 nan 0.000 0.425 247 V N 4.538 124.664 119.914 0.353 0.000 2.487 247 V HA 0.656 4.776 4.120 -0.000 0.000 0.298 247 V C -0.364 175.724 176.094 -0.011 0.000 1.028 247 V CA -0.661 61.743 62.300 0.174 0.000 0.860 247 V CB 2.044 33.940 31.823 0.121 0.000 0.991 247 V HN 0.761 nan 8.190 nan 0.000 0.427 248 V N 1.825 121.550 119.914 -0.315 0.000 2.667 248 V HA 0.977 5.097 4.120 -0.000 0.000 0.308 248 V C 0.194 176.037 176.094 -0.419 0.000 1.048 248 V CA -0.949 61.123 62.300 -0.381 0.000 0.928 248 V CB 1.711 33.159 31.823 -0.625 0.000 1.004 248 V HN 1.004 nan 8.190 nan 0.000 0.444 249 A N 3.556 126.205 122.820 -0.285 0.000 2.253 249 A HA 0.742 5.062 4.320 -0.000 0.000 0.316 249 A C -0.397 177.007 177.584 -0.301 0.000 1.327 249 A CA -0.470 51.411 52.037 -0.261 0.000 0.917 249 A CB 0.637 19.550 19.000 -0.146 0.000 1.162 249 A HN 1.246 nan 8.150 nan 0.000 0.535 250 V N 6.303 125.970 119.914 -0.410 0.000 2.276 250 V HA 0.275 4.395 4.120 -0.000 0.000 0.268 250 V C -1.688 174.258 176.094 -0.246 0.000 1.032 250 V CA -0.714 61.351 62.300 -0.392 0.000 0.810 250 V CB 1.477 32.823 31.823 -0.795 0.000 1.060 250 V HN 0.847 nan 8.190 nan 0.000 0.446 251 P HA 0.176 nan 4.420 nan 0.000 0.251 251 P C -1.819 175.463 177.300 -0.029 0.000 1.223 251 P CA 0.152 63.203 63.100 -0.081 0.000 0.796 251 P CB -0.297 31.364 31.700 -0.065 0.000 1.068 252 P HA 0.155 nan 4.420 nan 0.000 0.284 252 P C 0.045 177.387 177.300 0.070 0.000 1.253 252 P CA -0.232 62.889 63.100 0.036 0.000 0.800 252 P CB 0.816 32.548 31.700 0.053 0.000 0.961 253 Q N 1.108 120.947 119.800 0.066 0.000 3.151 253 Q HA 0.095 4.435 4.340 -0.000 0.000 0.277 253 Q C -0.320 175.743 176.000 0.105 0.000 1.343 253 Q CA -0.320 55.535 55.803 0.087 0.000 0.925 253 Q CB -0.618 28.155 28.738 0.059 0.000 1.771 253 Q HN 0.325 nan 8.270 nan 0.000 0.514 254 D N 2.474 122.966 120.400 0.154 0.000 2.648 254 D HA -0.080 4.560 4.640 -0.000 0.000 0.229 254 D C 0.741 177.115 176.300 0.123 0.000 1.119 254 D CA 0.893 54.994 54.000 0.167 0.000 0.850 254 D CB 1.181 42.164 40.800 0.304 0.000 1.169 254 D HN 0.538 nan 8.370 nan 0.000 0.489 255 T N -0.116 114.483 114.554 0.076 0.000 3.081 255 T HA 0.231 4.581 4.350 -0.000 0.000 0.255 255 T C 0.745 175.466 174.700 0.036 0.000 1.113 255 T CA -0.316 61.813 62.100 0.048 0.000 1.082 255 T CB 0.442 69.328 68.868 0.030 0.000 0.939 255 T HN 0.402 nan 8.240 nan 0.000 0.506 256 A N 3.479 126.319 122.820 0.033 0.000 2.309 256 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 256 A C -2.383 175.175 177.584 -0.043 0.000 1.165 256 A CA -1.907 50.111 52.037 -0.033 0.000 0.821 256 A CB 0.549 19.492 19.000 -0.096 0.000 1.102 256 A HN 0.167 nan 8.150 nan 0.000 0.500 257 P HA 0.278 nan 4.420 nan 0.000 0.277 257 P C -1.470 175.788 177.300 -0.071 0.000 1.240 257 P CA 0.068 63.188 63.100 0.034 0.000 0.798 257 P CB 0.553 32.285 31.700 0.053 0.000 0.979 258 Y N 0.210 120.709 120.300 0.332 0.000 2.328 258 Y HA 0.348 4.898 4.550 -0.000 0.000 0.336 258 Y C 0.563 176.802 175.900 0.565 0.000 0.960 258 Y CA 0.097 58.448 58.100 0.418 0.000 1.134 258 Y CB 1.899 40.569 38.460 0.351 0.000 1.166 258 Y HN 0.266 nan 8.280 nan 0.000 0.464 259 S N 2.168 118.238 115.700 0.617 0.000 2.542 259 S HA 0.446 4.916 4.470 -0.000 0.000 0.293 259 S C -1.281 173.483 174.600 0.273 0.000 1.089 259 S CA -0.680 57.798 58.200 0.465 0.000 0.961 259 S CB 1.614 65.022 63.200 0.346 0.000 1.062 259 S HN 0.748 nan 8.310 nan 0.000 0.483 260 c N 3.715 122.245 118.600 -0.116 0.000 2.341 260 c HA 0.558 5.128 4.570 -0.000 0.000 0.338 260 c C -0.465 173.530 174.090 -0.159 0.000 1.257 260 c CA -0.399 55.582 56.329 -0.579 0.000 1.883 260 c CB -0.831 41.121 42.510 -0.930 0.000 2.334 260 c HN 0.916 nan 8.230 nan 0.000 0.524 261 H N 3.898 122.605 119.070 -0.605 0.000 2.505 261 H HA 0.530 5.086 4.556 -0.000 0.000 0.338 261 H C -0.868 174.203 175.328 -0.428 0.000 1.057 261 H CA -0.706 55.035 56.048 -0.511 0.000 1.202 261 H CB 1.739 31.095 29.762 -0.677 0.000 1.466 261 H HN 0.450 nan 8.280 nan 0.000 0.499 262 V N 3.613 123.429 119.914 -0.164 0.000 2.407 262 V HA 0.094 4.214 4.120 -0.000 0.000 0.291 262 V C -0.338 175.701 176.094 -0.093 0.000 1.018 262 V CA -0.695 61.517 62.300 -0.146 0.000 0.842 262 V CB 1.718 33.428 31.823 -0.189 0.000 0.996 262 V HN 0.658 nan 8.190 nan 0.000 0.426 263 Q N 3.958 123.727 119.800 -0.051 0.000 2.316 263 Q HA 0.543 4.883 4.340 -0.000 0.000 0.264 263 Q C -1.051 174.939 176.000 -0.018 0.000 0.987 263 Q CA -0.222 55.567 55.803 -0.024 0.000 0.852 263 Q CB 1.105 29.849 28.738 0.010 0.000 1.287 263 Q HN 0.873 nan 8.270 nan 0.000 0.448 264 H N 1.707 120.693 119.070 -0.140 0.000 3.046 264 H HA 0.195 4.751 4.556 -0.000 0.000 0.363 264 H C 0.118 175.388 175.328 -0.097 0.000 1.203 264 H CA 0.424 56.377 56.048 -0.159 0.000 1.169 264 H CB 1.847 31.464 29.762 -0.242 0.000 1.851 264 H HN 0.807 nan 8.280 nan 0.000 0.546 265 S N 1.984 117.284 115.700 -0.668 0.000 2.402 265 S HA -0.241 4.229 4.470 -0.000 0.000 0.233 265 S C 1.828 176.316 174.600 -0.187 0.000 1.030 265 S CA 1.769 59.731 58.200 -0.397 0.000 1.003 265 S CB -0.497 62.446 63.200 -0.429 0.000 0.813 265 S HN 0.581 nan 8.310 nan 0.000 0.477 266 S N 0.924 116.594 115.700 -0.050 0.000 2.561 266 S HA 0.267 4.737 4.470 -0.000 0.000 0.225 266 S C 0.489 175.150 174.600 0.102 0.000 0.977 266 S CA -0.283 58.005 58.200 0.146 0.000 0.926 266 S CB -0.644 62.754 63.200 0.330 0.000 0.769 266 S HN 0.517 nan 8.310 nan 0.000 0.533 267 L N 1.244 122.512 121.223 0.076 0.000 2.296 267 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 267 L C 1.277 178.145 176.870 -0.004 0.000 1.023 267 L CA -0.434 54.422 54.840 0.027 0.000 0.812 267 L CB 1.454 43.522 42.059 0.015 0.000 1.223 267 L HN 0.181 nan 8.230 nan 0.000 0.421 268 A N 2.988 125.804 122.820 -0.007 0.000 1.968 268 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 268 A C 0.835 178.407 177.584 -0.019 0.000 1.169 268 A CA 1.096 53.125 52.037 -0.013 0.000 0.638 268 A CB 0.047 19.041 19.000 -0.010 0.000 0.812 268 A HN 0.767 nan 8.150 nan 0.000 0.446 269 Q N -0.321 119.465 119.800 -0.023 0.000 2.359 269 Q HA 0.376 4.716 4.340 -0.000 0.000 0.274 269 Q C -2.891 173.085 176.000 -0.041 0.000 1.074 269 Q CA -2.572 53.212 55.803 -0.030 0.000 0.810 269 Q CB 2.613 31.332 28.738 -0.032 0.000 1.342 269 Q HN 0.159 nan 8.270 nan 0.000 0.427 270 P HA -0.045 nan 4.420 nan 0.000 0.266 270 P C -0.984 176.255 177.300 -0.102 0.000 1.195 270 P CA -0.248 62.813 63.100 -0.063 0.000 0.768 270 P CB 0.551 32.223 31.700 -0.048 0.000 0.838 271 L N 4.830 125.983 121.223 -0.116 0.000 2.264 271 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 271 L C -0.756 176.003 176.870 -0.186 0.000 1.044 271 L CA -0.443 54.319 54.840 -0.130 0.000 0.807 271 L CB 1.105 43.096 42.059 -0.113 0.000 1.192 271 L HN 0.097 nan 8.230 nan 0.000 0.425 272 V N 6.101 125.896 119.914 -0.198 0.000 2.409 272 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 272 V C -0.448 175.571 176.094 -0.125 0.000 1.020 272 V CA -0.693 61.455 62.300 -0.253 0.000 0.848 272 V CB 1.782 33.376 31.823 -0.382 0.000 0.990 272 V HN 0.501 nan 8.190 nan 0.000 0.430 273 V N 7.815 127.678 119.914 -0.086 0.000 2.378 273 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 273 V C -2.144 174.000 176.094 0.084 0.000 1.016 273 V CA -1.585 60.713 62.300 -0.003 0.000 0.840 273 V CB 2.152 33.976 31.823 0.000 0.000 0.994 273 V HN 0.729 nan 8.190 nan 0.000 0.431 274 P HA 0.219 nan 4.420 nan 0.000 0.284 274 P C -1.357 176.134 177.300 0.317 0.000 1.258 274 P CA -0.602 62.632 63.100 0.222 0.000 0.824 274 P CB 1.554 33.331 31.700 0.129 0.000 1.038 275 W N 2.598 124.058 121.300 0.266 0.000 2.529 275 W HA 0.359 5.019 4.660 -0.000 0.000 0.321 275 W C -0.902 175.723 176.519 0.176 0.000 1.047 275 W CA -0.313 57.185 57.345 0.255 0.000 1.216 275 W CB 1.305 30.987 29.460 0.369 0.000 1.357 275 W HN 0.210 nan 8.180 nan 0.000 0.489 276 E N 4.500 124.168 120.200 -0.888 0.000 2.191 276 E HA 0.400 4.750 4.350 -0.000 0.000 0.263 276 E C -0.411 175.459 176.600 -1.216 0.000 0.881 276 E CA -0.629 55.209 56.400 -0.937 0.000 0.757 276 E CB 1.748 31.218 29.700 -0.383 0.000 1.147 276 E HN 0.643 nan 8.360 nan 0.000 0.414 277 A N 2.806 124.799 122.820 -1.379 0.000 2.584 277 A HA 0.114 4.434 4.320 -0.000 0.000 0.239 277 A C 0.603 178.050 177.584 -0.228 0.000 1.043 277 A CA 0.585 52.286 52.037 -0.559 0.000 0.756 277 A CB 0.256 19.115 19.000 -0.236 0.000 0.963 277 A HN 0.436 nan 8.150 nan 0.000 0.511 278 S N 0.000 115.683 115.700 -0.028 0.000 2.498 278 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 278 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 278 S CB 0.000 63.218 63.200 0.029 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517