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 1qvf_1_K DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 2 S N 1.663 117.358 115.700 -0.008 0.000 2.672 2 S HA 0.526 4.996 4.470 -0.000 0.000 0.276 2 S C 1.375 175.968 174.600 -0.013 0.000 1.207 2 S CA -0.805 57.390 58.200 -0.008 0.000 1.002 2 S CB 1.817 65.015 63.200 -0.003 0.000 0.998 2 S HN 0.822 nan 8.310 nan 0.000 0.542 3 K N 1.231 121.624 120.400 -0.012 0.000 1.991 3 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 3 K C 1.999 178.583 176.600 -0.027 0.000 1.049 3 K CA 1.594 57.870 56.287 -0.018 0.000 0.932 3 K CB -0.388 32.106 32.500 -0.010 0.000 0.717 3 K HN 0.669 nan 8.250 nan 0.000 0.441 4 K N 0.579 120.973 120.400 -0.011 0.000 2.059 4 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 4 K C 2.124 178.707 176.600 -0.028 0.000 1.050 4 K CA 1.857 58.140 56.287 -0.007 0.000 0.927 4 K CB -0.188 32.324 32.500 0.020 0.000 0.714 4 K HN -0.016 nan 8.250 nan 0.000 0.447 5 K N 1.384 121.772 120.400 -0.019 0.000 2.286 5 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 5 K C 1.450 178.026 176.600 -0.040 0.000 1.045 5 K CA 1.418 57.693 56.287 -0.021 0.000 0.935 5 K CB -0.001 32.492 32.500 -0.013 0.000 0.737 5 K HN 0.085 nan 8.250 nan 0.000 0.460 6 R N -0.568 119.898 120.500 -0.057 0.000 2.334 6 R HA 0.104 4.444 4.340 -0.000 0.000 0.216 6 R C 1.281 177.508 176.300 -0.122 0.000 0.905 6 R CA 0.001 56.059 56.100 -0.069 0.000 1.064 6 R CB 0.303 30.571 30.300 -0.052 0.000 1.046 6 R HN 0.174 nan 8.270 nan 0.000 0.508 7 Q N 0.551 120.232 119.800 -0.198 0.000 2.297 7 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 7 Q C 0.359 176.139 176.000 -0.367 0.000 0.962 7 Q CA 0.742 56.292 55.803 -0.421 0.000 0.879 7 Q CB 0.068 28.292 28.738 -0.856 0.000 0.947 7 Q HN 0.064 nan 8.270 nan 0.000 0.462 8 R N 0.613 121.014 120.500 -0.164 0.000 2.446 8 R HA 0.142 4.482 4.340 -0.000 0.000 0.314 8 R C 0.958 177.235 176.300 -0.039 0.000 1.003 8 R CA 1.007 57.078 56.100 -0.049 0.000 1.018 8 R CB -0.249 30.047 30.300 -0.007 0.000 0.945 8 R HN 0.478 nan 8.270 nan 0.000 0.419 9 G N 1.180 109.977 108.800 -0.006 0.000 2.231 9 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.206 9 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.206 9 G C 0.762 175.659 174.900 -0.004 0.000 0.996 9 G CA 0.327 45.426 45.100 -0.003 0.000 0.645 9 G HN 0.583 nan 8.290 nan 0.000 0.498 10 S N 0.344 116.030 115.700 -0.024 0.000 2.562 10 S HA 0.217 4.687 4.470 -0.000 0.000 0.221 10 S C 1.616 176.244 174.600 0.047 0.000 0.975 10 S CA 1.379 59.572 58.200 -0.011 0.000 0.918 10 S CB 0.186 63.348 63.200 -0.064 0.000 0.772 10 S HN 1.528 nan 8.310 nan 0.000 0.531 11 R N 0.232 120.787 120.500 0.092 0.000 1.247 11 R HA -0.285 4.055 4.340 -0.000 0.000 0.031 11 R C 1.330 177.731 176.300 0.168 0.000 0.958 11 R CA 2.659 58.824 56.100 0.107 0.000 1.979 11 R CB -2.673 27.653 30.300 0.043 0.000 0.185 11 R HN 0.664 nan 8.270 nan 0.000 0.728 12 T N -2.461 112.182 114.554 0.149 0.000 3.107 12 T HA 0.145 4.495 4.350 -0.000 0.000 0.249 12 T C 0.482 175.317 174.700 0.225 0.000 1.096 12 T CA 0.665 62.855 62.100 0.149 0.000 1.012 12 T CB -0.293 68.635 68.868 0.101 0.000 0.977 12 T HN 0.627 nan 8.240 nan 0.000 0.527 13 H N 1.208 120.289 119.070 0.018 0.000 2.655 13 H HA -0.206 4.350 4.556 -0.000 0.000 0.313 13 H C 1.505 176.845 175.328 0.021 0.000 1.141 13 H CA 0.438 56.497 56.048 0.017 0.000 1.138 13 H CB -1.668 28.105 29.762 0.018 0.000 1.446 13 H HN 0.813 nan 8.280 nan 0.000 0.415 14 G N -1.263 107.596 108.800 0.097 0.000 2.162 14 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 14 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 14 G C 1.125 176.070 174.900 0.076 0.000 0.976 14 G CA 0.496 45.636 45.100 0.067 0.000 0.655 14 G HN 0.836 nan 8.290 nan 0.000 0.533 15 G N -0.444 108.409 108.800 0.088 0.000 2.985 15 G HA2 0.544 4.504 3.960 -0.000 0.000 0.209 15 G HA3 0.544 4.504 3.960 -0.000 0.000 0.209 15 G C 1.555 176.493 174.900 0.062 0.000 1.165 15 G CA 1.484 46.631 45.100 0.079 0.000 0.776 15 G HN 2.025 nan 8.290 nan 0.000 0.541 16 G N 0.013 108.848 108.800 0.058 0.000 2.498 16 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.251 16 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.251 16 G C 0.469 175.398 174.900 0.048 0.000 1.170 16 G CA 0.220 45.349 45.100 0.048 0.000 0.944 16 G HN 1.201 nan 8.290 nan 0.000 0.567 17 S N 0.945 116.667 115.700 0.037 0.000 2.552 17 S HA 0.194 4.664 4.470 -0.000 0.000 0.289 17 S C 1.728 176.351 174.600 0.038 0.000 1.304 17 S CA 0.915 59.144 58.200 0.049 0.000 1.063 17 S CB 0.273 63.484 63.200 0.018 0.000 0.848 17 S HN 1.637 nan 8.310 nan 0.000 0.499 18 H N 4.253 123.309 119.070 -0.023 0.000 2.568 18 H HA 0.090 4.646 4.556 -0.000 0.000 0.281 18 H C 0.807 176.102 175.328 -0.056 0.000 1.028 18 H CA 1.103 57.130 56.048 -0.034 0.000 1.199 18 H CB -0.028 29.721 29.762 -0.021 0.000 1.352 18 H HN 0.670 nan 8.280 nan 0.000 0.605 19 K N 0.070 120.207 120.400 -0.437 0.000 2.404 19 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 19 K C 1.099 177.521 176.600 -0.296 0.000 1.023 19 K CA -0.119 55.895 56.287 -0.455 0.000 1.094 19 K CB 0.453 32.767 32.500 -0.310 0.000 0.841 19 K HN 0.262 nan 8.250 nan 0.000 0.523 20 N N 1.434 119.969 118.700 -0.276 0.000 2.178 20 N HA -0.039 4.701 4.740 -0.000 0.000 0.189 20 N C 0.379 175.471 175.510 -0.696 0.000 1.048 20 N CA 0.798 53.580 53.050 -0.447 0.000 0.855 20 N CB -0.075 38.217 38.487 -0.326 0.000 1.028 20 N HN -0.002 nan 8.380 nan 0.000 0.441 21 R N 2.134 122.371 120.500 -0.440 0.000 3.491 21 R HA 0.068 4.408 4.340 -0.000 0.000 0.186 21 R C 0.728 176.927 176.300 -0.169 0.000 1.737 21 R CA 0.292 56.227 56.100 -0.274 0.000 1.218 21 R CB 0.084 30.328 30.300 -0.094 0.000 1.301 21 R HN 0.245 nan 8.270 nan 0.000 0.703 22 R N -0.283 120.111 120.500 -0.176 0.000 2.120 22 R HA 0.348 4.688 4.340 -0.000 0.000 0.117 22 R C 1.164 177.453 176.300 -0.019 0.000 1.688 22 R CA -0.288 55.760 56.100 -0.087 0.000 1.540 22 R CB -0.132 30.108 30.300 -0.099 0.000 1.245 22 R HN 0.416 nan 8.270 nan 0.000 0.482 23 G N -0.621 108.179 108.800 -0.001 0.000 2.574 23 G HA2 0.327 4.287 3.960 -0.000 0.000 0.248 23 G HA3 0.327 4.287 3.960 -0.000 0.000 0.248 23 G C 0.518 175.452 174.900 0.058 0.000 1.422 23 G CA 0.165 45.279 45.100 0.023 0.000 1.051 23 G HN 0.491 nan 8.290 nan 0.000 0.560 24 A N -0.941 121.908 122.820 0.048 0.000 2.178 24 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 24 A C 2.374 179.999 177.584 0.067 0.000 1.157 24 A CA 1.904 53.975 52.037 0.057 0.000 0.689 24 A CB -0.780 18.245 19.000 0.042 0.000 0.787 24 A HN 0.929 nan 8.150 nan 0.000 0.465 25 G N -1.314 107.524 108.800 0.064 0.000 2.422 25 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 25 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 25 G C 1.399 176.361 174.900 0.103 0.000 1.140 25 G CA 1.173 46.307 45.100 0.057 0.000 0.775 25 G HN 0.727 nan 8.290 nan 0.000 0.545 26 H N 0.616 119.686 119.070 0.000 0.000 2.546 26 H HA 0.164 4.720 4.556 -0.000 0.000 0.277 26 H C 2.214 177.554 175.328 0.020 0.000 1.004 26 H CA 0.691 56.741 56.048 0.003 0.000 1.231 26 H CB 0.123 29.882 29.762 -0.004 0.000 1.382 26 H HN 0.317 nan 8.280 nan 0.000 0.580 27 R N -1.309 119.207 120.500 0.027 0.000 2.437 27 R HA 0.239 4.579 4.340 -0.000 0.000 0.257 27 R C 0.809 177.139 176.300 0.050 0.000 0.927 27 R CA 0.423 56.514 56.100 -0.016 0.000 1.078 27 R CB 0.804 31.111 30.300 0.012 0.000 1.161 27 R HN 0.311 nan 8.270 nan 0.000 0.529 28 G N 1.225 110.072 108.800 0.078 0.000 2.160 28 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 28 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 28 G C 0.387 175.414 174.900 0.211 0.000 1.022 28 G CA 0.125 45.323 45.100 0.163 0.000 0.741 28 G HN 0.762 nan 8.290 nan 0.000 0.508 29 G N -1.789 107.078 108.800 0.111 0.000 2.570 29 G HA2 0.290 4.250 3.960 -0.000 0.000 0.686 29 G HA3 0.290 4.250 3.960 -0.000 0.000 0.686 29 G C -0.382 174.560 174.900 0.070 0.000 1.257 29 G CA 0.103 45.260 45.100 0.094 0.000 0.846 29 G HN 1.025 nan 8.290 nan 0.000 0.627 30 R N 0.781 121.313 120.500 0.052 0.000 2.489 30 R HA 0.525 4.865 4.340 -0.000 0.000 0.287 30 R C 1.707 178.030 176.300 0.037 0.000 1.053 30 R CA 2.306 58.430 56.100 0.040 0.000 1.036 30 R CB 0.412 30.731 30.300 0.031 0.000 0.966 30 R HN 2.463 nan 8.270 nan 0.000 0.432 31 G N 3.111 111.932 108.800 0.034 0.000 2.651 31 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.315 31 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.315 31 G C 0.024 174.952 174.900 0.046 0.000 1.258 31 G CA 0.504 45.625 45.100 0.035 0.000 1.002 31 G HN 0.671 nan 8.290 nan 0.000 0.551 32 D N 2.476 122.903 120.400 0.046 0.000 2.400 32 D HA 0.470 5.110 4.640 -0.000 0.000 0.243 32 D C 1.284 177.572 176.300 -0.019 0.000 1.184 32 D CA 0.852 54.884 54.000 0.053 0.000 0.853 32 D CB -0.468 40.373 40.800 0.067 0.000 0.944 32 D HN 0.825 nan 8.370 nan 0.000 0.501 33 A N -0.446 122.374 122.820 0.001 0.000 2.511 33 A HA 0.423 4.743 4.320 -0.000 0.000 0.242 33 A C 1.616 179.142 177.584 -0.097 0.000 1.069 33 A CA 0.650 52.683 52.037 -0.008 0.000 0.763 33 A CB 0.151 19.186 19.000 0.057 0.000 1.001 33 A HN 0.390 nan 8.150 nan 0.000 0.498 34 G N 2.000 110.704 108.800 -0.160 0.000 2.159 34 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 34 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 34 G C 0.812 175.455 174.900 -0.427 0.000 0.977 34 G CA 0.943 45.776 45.100 -0.445 0.000 0.652 34 G HN 1.537 nan 8.290 nan 0.000 0.531 35 R N 0.918 121.173 120.500 -0.409 0.000 2.355 35 R HA 0.077 4.417 4.340 -0.000 0.000 0.219 35 R C 1.536 177.616 176.300 -0.367 0.000 1.107 35 R CA 2.078 57.751 56.100 -0.713 0.000 1.021 35 R CB -0.322 29.430 30.300 -0.913 0.000 0.852 35 R HN 0.490 nan 8.270 nan 0.000 0.475 36 D N -1.537 118.738 120.400 -0.209 0.000 2.500 36 D HA 0.095 4.735 4.640 -0.000 0.000 0.218 36 D C 0.660 176.910 176.300 -0.083 0.000 1.140 36 D CA -0.124 53.809 54.000 -0.111 0.000 0.830 36 D CB 0.283 41.023 40.800 -0.099 0.000 1.055 36 D HN 0.022 nan 8.370 nan 0.000 0.512 37 K N 0.546 120.898 120.400 -0.081 0.000 4.399 37 K HA 0.116 4.436 4.320 -0.000 0.000 0.226 37 K C 1.930 178.586 176.600 0.093 0.000 1.205 37 K CA 0.136 56.424 56.287 0.002 0.000 1.822 37 K CB -0.743 31.806 32.500 0.081 0.000 2.605 37 K HN 0.126 nan 8.250 nan 0.000 0.531 38 H N 1.380 120.506 119.070 0.094 0.000 2.524 38 H HA 0.118 4.674 4.556 -0.000 0.000 0.282 38 H C -0.183 175.222 175.328 0.128 0.000 1.016 38 H CA 0.815 56.937 56.048 0.124 0.000 1.270 38 H CB 0.164 29.974 29.762 0.081 0.000 1.394 38 H HN 0.341 nan 8.280 nan 0.000 0.568 39 E N 0.761 120.827 120.200 -0.224 0.000 3.157 39 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 39 E C 0.288 176.829 176.600 -0.099 0.000 0.982 39 E CA -0.460 55.882 56.400 -0.098 0.000 1.217 39 E CB -0.045 29.602 29.700 -0.088 0.000 1.123 39 E HN 0.435 nan 8.360 nan 0.000 0.457 40 F N -0.030 119.780 119.950 -0.235 0.000 2.293 40 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 40 F C 1.053 176.834 175.800 -0.031 0.000 1.086 40 F CA 0.239 58.118 58.000 -0.201 0.000 1.375 40 F CB -0.550 38.295 39.000 -0.258 0.000 1.045 40 F HN 0.010 nan 8.300 nan 0.000 0.516 41 H N 2.860 121.388 119.070 -0.902 0.000 3.167 41 H HA -0.065 4.490 4.556 -0.000 0.000 0.306 41 H C 0.363 175.597 175.328 -0.156 0.000 0.965 41 H CA 0.933 56.617 56.048 -0.607 0.000 1.408 41 H CB -0.576 28.848 29.762 -0.563 0.000 1.406 41 H HN 0.534 nan 8.280 nan 0.000 0.576 42 N N 1.354 120.067 118.700 0.021 0.000 2.754 42 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 42 N C -1.032 174.416 175.510 -0.103 0.000 1.093 42 N CA 0.254 53.288 53.050 -0.028 0.000 0.699 42 N CB -1.092 37.347 38.487 -0.080 0.000 1.016 42 N HN 0.646 nan 8.380 nan 0.000 0.552 43 H N -0.041 119.033 119.070 0.008 0.000 2.637 43 H HA 0.331 4.887 4.556 -0.000 0.000 0.363 43 H C -0.354 174.989 175.328 0.026 0.000 1.131 43 H CA -0.628 55.427 56.048 0.011 0.000 1.183 43 H CB 1.170 30.940 29.762 0.013 0.000 1.637 43 H HN 0.093 nan 8.280 nan 0.000 0.531 44 E N 3.990 124.267 120.200 0.128 0.000 2.398 44 E HA 0.076 4.426 4.350 -0.000 0.000 0.263 44 E C -1.915 174.741 176.600 0.093 0.000 1.046 44 E CA -1.657 54.794 56.400 0.085 0.000 0.908 44 E CB 0.415 30.146 29.700 0.051 0.000 0.963 44 E HN 0.432 nan 8.360 nan 0.000 0.431 45 P HA -0.052 nan 4.420 nan 0.000 0.269 45 P C -0.368 176.951 177.300 0.031 0.000 1.217 45 P CA 0.242 63.371 63.100 0.050 0.000 0.783 45 P CB 0.562 32.283 31.700 0.036 0.000 0.898 46 L N 0.535 121.766 121.223 0.013 0.000 2.464 46 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 46 L C 1.266 178.139 176.870 0.005 0.000 1.199 46 L CA 0.475 55.317 54.840 0.004 0.000 0.818 46 L CB -0.169 41.883 42.059 -0.013 0.000 1.102 46 L HN 0.810 nan 8.230 nan 0.000 0.473 47 G N 1.036 109.840 108.800 0.006 0.000 2.340 47 G HA2 0.021 3.981 3.960 -0.000 0.000 0.527 47 G HA3 0.021 3.981 3.960 -0.000 0.000 0.527 47 G C -1.663 173.245 174.900 0.013 0.000 1.381 47 G CA -0.954 44.150 45.100 0.008 0.000 1.001 47 G HN 0.448 nan 8.290 nan 0.000 0.626 48 K N -0.426 119.983 120.400 0.016 0.000 2.156 48 K HA 0.781 5.101 4.320 -0.000 0.000 0.250 48 K C -0.537 176.080 176.600 0.028 0.000 0.955 48 K CA -0.696 55.604 56.287 0.022 0.000 0.855 48 K CB 1.946 34.460 32.500 0.024 0.000 1.101 48 K HN 0.585 nan 8.250 nan 0.000 0.434 49 S N 0.880 116.601 115.700 0.036 0.000 2.649 49 S HA 0.584 5.054 4.470 -0.000 0.000 0.274 49 S C -0.410 174.228 174.600 0.063 0.000 1.176 49 S CA 0.306 58.532 58.200 0.044 0.000 0.988 49 S CB 0.786 64.005 63.200 0.032 0.000 1.071 49 S HN 0.982 nan 8.310 nan 0.000 0.478 50 G N 3.601 112.462 108.800 0.102 0.000 2.645 50 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.239 50 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.239 50 G C -0.615 174.443 174.900 0.263 0.000 1.331 50 G CA 0.283 45.492 45.100 0.183 0.000 0.890 50 G HN 1.907 nan 8.290 nan 0.000 0.572 51 F N -2.121 117.829 119.950 0.001 0.000 2.715 51 F HA 0.906 5.433 4.527 -0.000 0.000 0.318 51 F C -0.644 175.156 175.800 0.001 0.000 1.141 51 F CA -1.411 56.589 58.000 0.001 0.000 0.950 51 F CB 1.482 40.483 39.000 0.001 0.000 1.374 51 F HN 0.605 nan 8.300 nan 0.000 0.477 52 K N 1.400 121.696 120.400 -0.174 0.000 2.422 52 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 52 K C -1.231 175.280 176.600 -0.149 0.000 0.933 52 K CA -1.013 55.096 56.287 -0.297 0.000 0.798 52 K CB 2.741 35.168 32.500 -0.121 0.000 1.238 52 K HN 0.601 nan 8.250 nan 0.000 0.428 53 R N 2.339 122.719 120.500 -0.200 0.000 2.410 53 R HA 0.256 4.596 4.340 -0.000 0.000 0.288 53 R C -2.200 174.092 176.300 -0.012 0.000 1.051 53 R CA -1.856 54.231 56.100 -0.022 0.000 1.021 53 R CB 0.321 30.604 30.300 -0.029 0.000 1.032 53 R HN 0.406 nan 8.270 nan 0.000 0.481 54 P HA -0.120 nan 4.420 nan 0.000 0.263 54 P C -0.169 177.128 177.300 -0.005 0.000 1.175 54 P CA 0.404 63.511 63.100 0.012 0.000 0.761 54 P CB 0.619 32.333 31.700 0.023 0.000 0.794 55 Q N 2.552 122.345 119.800 -0.011 0.000 2.173 55 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 55 Q C 1.500 177.492 176.000 -0.014 0.000 0.989 55 Q CA 1.971 57.763 55.803 -0.018 0.000 0.872 55 Q CB -0.373 28.354 28.738 -0.017 0.000 0.909 55 Q HN 0.636 nan 8.270 nan 0.000 0.420 56 K N -0.328 120.069 120.400 -0.005 0.000 2.504 56 K HA 0.128 4.448 4.320 -0.000 0.000 0.199 56 K C 0.649 177.251 176.600 0.003 0.000 1.028 56 K CA 0.203 56.488 56.287 -0.002 0.000 1.164 56 K CB 0.665 33.166 32.500 0.001 0.000 0.877 56 K HN -0.060 nan 8.250 nan 0.000 0.508 57 V N 0.842 120.758 119.914 0.004 0.000 3.346 57 V HA 0.084 4.204 4.120 -0.000 0.000 0.309 57 V C -0.123 175.975 176.094 0.006 0.000 1.457 57 V CA -0.246 62.061 62.300 0.012 0.000 1.069 57 V CB 0.052 31.889 31.823 0.022 0.000 0.944 57 V HN 0.319 nan 8.190 nan 0.000 0.449 58 Q N 0.869 120.665 119.800 -0.008 0.000 2.256 58 Q HA 0.522 4.861 4.340 -0.000 0.000 0.257 58 Q C -0.605 175.379 176.000 -0.025 0.000 0.936 58 Q CA -0.162 55.629 55.803 -0.020 0.000 0.903 58 Q CB 2.117 30.833 28.738 -0.036 0.000 1.263 58 Q HN 0.474 nan 8.270 nan 0.000 0.440 59 E N 1.622 121.803 120.200 -0.031 0.000 2.171 59 E HA 0.186 4.536 4.350 -0.000 0.000 0.271 59 E C -1.121 175.401 176.600 -0.130 0.000 0.916 59 E CA -0.425 55.940 56.400 -0.060 0.000 0.774 59 E CB 1.773 31.469 29.700 -0.007 0.000 1.128 59 E HN 0.390 nan 8.360 nan 0.000 0.403 60 E N 2.438 122.531 120.200 -0.179 0.000 2.102 60 E HA 0.403 4.753 4.350 -0.000 0.000 0.263 60 E C -1.277 175.109 176.600 -0.357 0.000 0.894 60 E CA -0.655 55.619 56.400 -0.210 0.000 0.746 60 E CB 0.924 30.541 29.700 -0.138 0.000 1.129 60 E HN 0.567 nan 8.360 nan 0.000 0.416 61 A N 3.424 125.969 122.820 -0.459 0.000 2.409 61 A HA 0.550 4.870 4.320 -0.000 0.000 0.262 61 A C 0.015 177.420 177.584 -0.298 0.000 1.113 61 A CA -0.096 51.560 52.037 -0.636 0.000 0.790 61 A CB 0.773 19.428 19.000 -0.575 0.000 1.046 61 A HN 0.660 nan 8.150 nan 0.000 0.496 62 A N 3.235 125.915 122.820 -0.233 0.000 2.279 62 A HA 0.588 4.908 4.320 -0.000 0.000 0.306 62 A C 0.715 178.252 177.584 -0.077 0.000 1.300 62 A CA 0.217 52.183 52.037 -0.118 0.000 0.925 62 A CB -0.426 18.524 19.000 -0.085 0.000 1.152 62 A HN 1.325 nan 8.150 nan 0.000 0.544 63 T N 0.231 114.746 114.554 -0.065 0.000 2.944 63 T HA 0.779 5.129 4.350 -0.000 0.000 0.284 63 T C -0.236 174.441 174.700 -0.038 0.000 1.010 63 T CA -0.721 61.352 62.100 -0.045 0.000 1.025 63 T CB 1.262 70.109 68.868 -0.035 0.000 1.079 63 T HN 0.928 nan 8.240 nan 0.000 0.516 64 I N 0.274 120.824 120.570 -0.034 0.000 2.753 64 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 64 I C -1.807 174.301 176.117 -0.014 0.000 1.425 64 I CA -0.776 60.509 61.300 -0.025 0.000 1.039 64 I CB 2.138 40.122 38.000 -0.027 0.000 1.349 64 I HN 0.691 nan 8.210 nan 0.000 0.430 65 D N 5.861 126.258 120.400 -0.004 0.000 2.210 65 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 65 D C 1.358 177.667 176.300 0.016 0.000 1.062 65 D CA -0.176 53.829 54.000 0.008 0.000 0.891 65 D CB 2.487 43.291 40.800 0.007 0.000 1.186 65 D HN 0.480 nan 8.370 nan 0.000 0.432 66 V N 2.084 122.018 119.914 0.032 0.000 2.370 66 V HA -0.306 3.814 4.120 -0.000 0.000 0.252 66 V C 2.273 178.383 176.094 0.027 0.000 1.068 66 V CA 1.926 64.250 62.300 0.041 0.000 1.061 66 V CB -0.735 31.121 31.823 0.056 0.000 0.656 66 V HN 0.632 nan 8.190 nan 0.000 0.455 67 R N 0.674 121.185 120.500 0.018 0.000 2.103 67 R HA -0.271 4.069 4.340 -0.000 0.000 0.242 67 R C 2.441 178.745 176.300 0.006 0.000 1.142 67 R CA 2.342 58.448 56.100 0.011 0.000 0.960 67 R CB -0.478 29.826 30.300 0.006 0.000 0.858 67 R HN 0.785 nan 8.270 nan 0.000 0.439 68 E N 0.320 120.522 120.200 0.003 0.000 2.047 68 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 68 E C 2.101 178.695 176.600 -0.011 0.000 0.987 68 E CA 1.452 57.849 56.400 -0.005 0.000 0.799 68 E CB -0.079 29.617 29.700 -0.008 0.000 0.752 68 E HN 0.439 nan 8.360 nan 0.000 0.449 69 I N 1.099 121.665 120.570 -0.006 0.000 2.076 69 I HA -0.304 3.866 4.170 -0.000 0.000 0.237 69 I C 2.396 178.494 176.117 -0.033 0.000 1.059 69 I CA 1.846 63.136 61.300 -0.016 0.000 1.317 69 I CB -0.471 37.533 38.000 0.007 0.000 1.037 69 I HN 0.180 nan 8.210 nan 0.000 0.398 70 D N 0.844 121.246 120.400 0.002 0.000 2.116 70 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 70 D C 2.013 178.334 176.300 0.035 0.000 0.998 70 D CA 1.495 55.520 54.000 0.041 0.000 0.836 70 D CB 0.006 40.849 40.800 0.073 0.000 0.951 70 D HN 0.338 nan 8.370 nan 0.000 0.449 71 E N -0.794 119.414 120.200 0.013 0.000 2.409 71 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 71 E C 0.388 176.974 176.600 -0.024 0.000 1.024 71 E CA 0.492 56.898 56.400 0.010 0.000 0.861 71 E CB 0.029 29.730 29.700 0.002 0.000 0.788 71 E HN 0.404 nan 8.360 nan 0.000 0.521 72 N N 0.309 118.972 118.700 -0.062 0.000 2.365 72 N HA 0.019 4.759 4.740 -0.000 0.000 0.257 72 N C 1.340 176.748 175.510 -0.171 0.000 1.287 72 N CA 0.187 53.183 53.050 -0.089 0.000 0.882 72 N CB 1.243 39.696 38.487 -0.058 0.000 1.250 72 N HN 0.021 nan 8.380 nan 0.000 0.507 73 V N -0.589 119.141 119.914 -0.306 0.000 2.261 73 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 73 V C 2.679 178.455 176.094 -0.529 0.000 1.047 73 V CA 2.332 64.282 62.300 -0.583 0.000 1.015 73 V CB -1.730 29.391 31.823 -1.170 0.000 0.642 73 V HN 0.310 nan 8.190 nan 0.000 0.446 74 T N 0.422 114.709 114.554 -0.445 0.000 2.720 74 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 74 T C 1.927 176.585 174.700 -0.070 0.000 1.037 74 T CA 2.190 64.191 62.100 -0.166 0.000 1.144 74 T CB -1.001 67.820 68.868 -0.079 0.000 0.864 74 T HN 0.523 nan 8.240 nan 0.000 0.444 75 L N 0.140 121.312 121.223 -0.085 0.000 2.275 75 L HA 0.189 4.529 4.340 -0.000 0.000 0.215 75 L C 1.694 178.543 176.870 -0.035 0.000 1.119 75 L CA 0.710 55.523 54.840 -0.045 0.000 0.790 75 L CB -0.793 41.240 42.059 -0.043 0.000 0.919 75 L HN 0.268 nan 8.230 nan 0.000 0.443 76 L N 0.766 121.955 121.223 -0.055 0.000 2.998 76 L HA 0.200 4.540 4.340 -0.000 0.000 0.234 76 L C 2.015 178.892 176.870 0.012 0.000 1.350 76 L CA -0.472 54.351 54.840 -0.028 0.000 1.202 76 L CB -0.073 41.958 42.059 -0.046 0.000 1.583 76 L HN 0.117 nan 8.230 nan 0.000 0.456 77 A N 0.784 123.617 122.820 0.022 0.000 1.986 77 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 77 A C 2.019 179.630 177.584 0.044 0.000 1.171 77 A CA 1.693 53.759 52.037 0.047 0.000 0.640 77 A CB -0.177 18.843 19.000 0.034 0.000 0.811 77 A HN 0.540 nan 8.150 nan 0.000 0.451 78 A N -0.311 122.526 122.820 0.028 0.000 2.543 78 A HA 0.380 4.700 4.320 -0.000 0.000 0.258 78 A C -0.330 177.272 177.584 0.030 0.000 1.391 78 A CA 0.037 52.089 52.037 0.025 0.000 1.066 78 A CB -0.291 18.718 19.000 0.015 0.000 0.972 78 A HN 0.359 nan 8.150 nan 0.000 0.560 79 D N 0.215 120.644 120.400 0.048 0.000 2.861 79 D HA 0.140 4.779 4.640 -0.000 0.000 0.216 79 D C -1.524 174.831 176.300 0.091 0.000 1.323 79 D CA -0.448 53.587 54.000 0.059 0.000 0.917 79 D CB 1.092 41.922 40.800 0.050 0.000 1.582 79 D HN 0.157 nan 8.370 nan 0.000 0.576 80 D N 0.550 120.992 120.400 0.069 0.000 3.595 80 D HA -0.081 4.559 4.640 -0.000 0.000 0.171 80 D C -0.332 176.015 176.300 0.078 0.000 1.006 80 D CA 1.159 55.195 54.000 0.060 0.000 0.660 80 D CB 0.549 41.379 40.800 0.049 0.000 1.108 80 D HN -0.056 nan 8.370 nan 0.000 0.529 81 V N 1.231 121.140 119.914 -0.008 0.000 2.604 81 V HA 0.864 4.984 4.120 -0.000 0.000 0.305 81 V C 0.539 176.539 176.094 -0.158 0.000 1.043 81 V CA -0.314 61.890 62.300 -0.159 0.000 0.888 81 V CB 1.565 33.260 31.823 -0.214 0.000 0.995 81 V HN 0.775 nan 8.190 nan 0.000 0.429 82 A N 2.758 125.451 122.820 -0.212 0.000 4.208 82 A HA 0.933 5.253 4.320 -0.000 0.000 0.243 82 A C 0.316 177.814 177.584 -0.144 0.000 0.946 82 A CA 0.239 52.197 52.037 -0.132 0.000 0.652 82 A CB -0.110 18.851 19.000 -0.065 0.000 1.617 82 A HN 1.129 nan 8.150 nan 0.000 0.824 90 R N 1.833 122.455 120.500 0.203 0.000 2.483 90 R HA 0.807 5.147 4.340 -0.000 0.000 0.303 90 R C -2.383 173.987 176.300 0.116 0.000 0.987 90 R CA -0.576 55.599 56.100 0.125 0.000 0.881 90 R CB 2.100 32.444 30.300 0.073 0.000 1.177 90 R HN 0.672 nan 8.270 nan 0.000 0.451 91 V N 4.075 124.051 119.914 0.103 0.000 2.638 91 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 91 V C -1.150 174.989 176.094 0.075 0.000 1.052 91 V CA -0.762 61.585 62.300 0.078 0.000 0.885 91 V CB 1.987 33.845 31.823 0.058 0.000 0.999 91 V HN 0.789 nan 8.190 nan 0.000 0.424 92 D N 5.113 125.548 120.400 0.059 0.000 2.365 92 D HA 0.173 4.813 4.640 -0.000 0.000 0.237 92 D C 1.153 177.477 176.300 0.039 0.000 1.190 92 D CA 0.021 54.054 54.000 0.055 0.000 0.867 92 D CB 1.845 42.671 40.800 0.044 0.000 1.050 92 D HN 0.388 nan 8.370 nan 0.000 0.491 93 V N 5.646 125.584 119.914 0.039 0.000 2.317 93 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 93 V C 2.501 178.594 176.094 -0.002 0.000 1.065 93 V CA 1.763 64.069 62.300 0.009 0.000 1.049 93 V CB -0.554 31.254 31.823 -0.026 0.000 0.651 93 V HN 0.598 nan 8.190 nan 0.000 0.450 94 R N 0.130 120.630 120.500 0.001 0.000 2.185 94 R HA -0.193 4.147 4.340 -0.000 0.000 0.247 94 R C 1.823 178.125 176.300 0.003 0.000 1.159 94 R CA 1.712 57.813 56.100 0.002 0.000 0.988 94 R CB -0.385 29.922 30.300 0.011 0.000 0.871 94 R HN 0.627 nan 8.270 nan 0.000 0.458 95 D N -0.649 119.756 120.400 0.008 0.000 2.348 95 D HA -0.016 4.624 4.640 -0.000 0.000 0.211 95 D C 1.625 177.926 176.300 0.002 0.000 0.998 95 D CA 0.621 54.625 54.000 0.007 0.000 0.873 95 D CB 0.476 41.284 40.800 0.013 0.000 0.925 95 D HN 0.075 nan 8.370 nan 0.000 0.524 96 V N 0.748 120.661 119.914 -0.000 0.000 2.341 96 V HA -0.043 4.077 4.120 -0.000 0.000 0.240 96 V C 1.284 177.372 176.094 -0.011 0.000 1.035 96 V CA 0.407 62.704 62.300 -0.006 0.000 1.033 96 V CB -0.135 31.684 31.823 -0.006 0.000 0.678 96 V HN -0.095 nan 8.190 nan 0.000 0.464 97 V N 2.075 121.980 119.914 -0.014 0.000 2.617 97 V HA -0.012 4.108 4.120 -0.000 0.000 0.304 97 V C 0.447 176.530 176.094 -0.019 0.000 1.040 97 V CA 0.178 62.466 62.300 -0.020 0.000 1.149 97 V CB -0.290 31.517 31.823 -0.026 0.000 0.914 97 V HN 0.521 nan 8.190 nan 0.000 0.487 98 E N 3.296 123.484 120.200 -0.020 0.000 2.349 98 E HA 0.338 4.688 4.350 -0.000 0.000 0.262 98 E C 0.444 177.029 176.600 -0.025 0.000 1.088 98 E CA -0.257 56.131 56.400 -0.020 0.000 0.899 98 E CB 0.391 30.080 29.700 -0.019 0.000 1.044 98 E HN 0.774 nan 8.360 nan 0.000 0.420 99 E N -0.859 119.327 120.200 -0.024 0.000 3.496 99 E HA -0.288 4.062 4.350 -0.000 0.000 0.300 99 E C 0.288 176.868 176.600 -0.034 0.000 0.877 99 E CA 0.547 56.928 56.400 -0.031 0.000 1.050 99 E CB -1.573 28.104 29.700 -0.037 0.000 1.532 99 E HN 0.524 nan 8.360 nan 0.000 0.447 100 A N 0.144 122.948 122.820 -0.026 0.000 2.261 100 A HA -0.049 4.271 4.320 -0.000 0.000 0.208 100 A C 1.363 178.937 177.584 -0.017 0.000 1.223 100 A CA 0.843 52.866 52.037 -0.023 0.000 0.833 100 A CB 0.131 19.122 19.000 -0.015 0.000 0.830 100 A HN 0.299 nan 8.150 nan 0.000 0.483 101 D N 0.013 120.401 120.400 -0.019 0.000 2.840 101 D HA -0.074 4.566 4.640 -0.000 0.000 0.277 101 D C 0.474 176.763 176.300 -0.019 0.000 1.066 101 D CA 0.783 54.774 54.000 -0.014 0.000 0.979 101 D CB -0.346 40.447 40.800 -0.011 0.000 1.157 101 D HN 0.625 nan 8.370 nan 0.000 0.466 102 D N 1.448 121.832 120.400 -0.026 0.000 2.332 102 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 102 D C 0.173 176.444 176.300 -0.048 0.000 1.136 102 D CA -0.021 53.960 54.000 -0.032 0.000 0.884 102 D CB 0.146 40.928 40.800 -0.031 0.000 0.906 102 D HN -0.051 nan 8.370 nan 0.000 0.520 103 A N 0.422 123.211 122.820 -0.053 0.000 2.324 103 A HA 0.187 4.507 4.320 -0.000 0.000 0.330 103 A C 0.731 178.268 177.584 -0.079 0.000 1.165 103 A CA -0.688 51.295 52.037 -0.090 0.000 0.813 103 A CB 1.451 20.391 19.000 -0.099 0.000 1.197 103 A HN -0.058 nan 8.150 nan 0.000 0.484 104 D N 0.104 120.422 120.400 -0.135 0.000 2.350 104 D HA 0.019 4.659 4.640 -0.000 0.000 0.216 104 D C -0.455 175.888 176.300 0.072 0.000 0.968 104 D CA 1.723 55.686 54.000 -0.062 0.000 0.894 104 D CB -0.006 40.739 40.800 -0.093 0.000 0.909 104 D HN 0.597 nan 8.370 nan 0.000 0.520 105 Y N -4.070 116.213 120.300 -0.029 0.000 2.879 105 Y HA 0.285 4.835 4.550 -0.000 0.000 0.385 105 Y C -1.891 173.975 175.900 -0.055 0.000 1.153 105 Y CA -1.445 56.632 58.100 -0.038 0.000 1.245 105 Y CB 0.340 38.780 38.460 -0.035 0.000 1.472 105 Y HN -0.333 nan 8.280 nan 0.000 0.490 106 V N 2.771 122.825 119.914 0.233 0.000 2.394 106 V HA 0.574 4.694 4.120 -0.000 0.000 0.282 106 V C -0.305 175.832 176.094 0.072 0.000 1.031 106 V CA -0.710 61.642 62.300 0.087 0.000 0.881 106 V CB 1.307 33.130 31.823 -0.000 0.000 0.982 106 V HN 0.753 nan 8.190 nan 0.000 0.451 107 K N 3.729 124.145 120.400 0.026 0.000 2.378 107 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 107 K C -1.564 174.945 176.600 -0.153 0.000 0.931 107 K CA -0.572 55.674 56.287 -0.068 0.000 0.794 107 K CB 2.260 34.825 32.500 0.108 0.000 1.181 107 K HN 0.458 nan 8.250 nan 0.000 0.425 108 V N 5.803 125.534 119.914 -0.306 0.000 2.439 108 V HA 0.362 4.482 4.120 -0.000 0.000 0.282 108 V C -0.061 176.009 176.094 -0.040 0.000 1.039 108 V CA -0.694 61.501 62.300 -0.175 0.000 0.913 108 V CB 1.128 32.829 31.823 -0.204 0.000 0.983 108 V HN 0.693 nan 8.190 nan 0.000 0.460 109 L N 3.362 124.586 121.223 0.002 0.000 2.334 109 L HA 0.673 5.012 4.340 -0.000 0.000 0.270 109 L C 1.028 177.926 176.870 0.047 0.000 1.018 109 L CA -0.557 54.301 54.840 0.030 0.000 0.811 109 L CB 1.601 43.669 42.059 0.015 0.000 1.271 109 L HN 0.726 nan 8.230 nan 0.000 0.443 110 G N 1.050 109.881 108.800 0.051 0.000 4.198 110 G HA2 0.516 4.476 3.960 -0.000 0.000 0.282 110 G HA3 0.516 4.476 3.960 -0.000 0.000 0.282 110 G C -0.128 174.791 174.900 0.032 0.000 1.262 110 G CA -0.077 45.053 45.100 0.049 0.000 1.473 110 G HN 0.604 nan 8.290 nan 0.000 0.624 111 A N 0.400 123.235 122.820 0.024 0.000 2.292 111 A HA 0.949 5.269 4.320 -0.000 0.000 0.319 111 A C 0.845 178.437 177.584 0.014 0.000 1.206 111 A CA 0.282 52.328 52.037 0.016 0.000 0.835 111 A CB 0.759 19.766 19.000 0.011 0.000 1.164 111 A HN 1.983 nan 8.150 nan 0.000 0.505 112 G N 1.333 110.139 108.800 0.010 0.000 2.582 112 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.222 112 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.222 112 G C -0.552 174.351 174.900 0.005 0.000 1.311 112 G CA -0.189 44.914 45.100 0.006 0.000 0.915 112 G HN 0.988 nan 8.290 nan 0.000 0.528 113 Q N -1.636 118.163 119.800 -0.001 0.000 2.240 113 Q HA 0.716 5.056 4.340 -0.000 0.000 0.260 113 Q C -0.528 175.467 176.000 -0.008 0.000 1.018 113 Q CA -0.928 54.870 55.803 -0.008 0.000 0.898 113 Q CB 2.504 31.229 28.738 -0.022 0.000 1.301 113 Q HN 0.733 nan 8.270 nan 0.000 0.469 114 V N 1.490 121.394 119.914 -0.016 0.000 2.419 114 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 114 V C -0.158 175.897 176.094 -0.065 0.000 1.017 114 V CA -0.597 61.697 62.300 -0.011 0.000 0.844 114 V CB 1.195 33.032 31.823 0.023 0.000 1.011 114 V HN 0.706 nan 8.190 nan 0.000 0.429 115 R N 1.945 122.337 120.500 -0.180 0.000 2.393 115 R HA 0.346 4.686 4.340 -0.000 0.000 0.244 115 R C 0.058 176.071 176.300 -0.479 0.000 0.920 115 R CA -0.029 55.873 56.100 -0.331 0.000 1.076 115 R CB 0.249 30.296 30.300 -0.422 0.000 1.119 115 R HN 0.680 nan 8.270 nan 0.000 0.524 116 H N 0.520 119.615 119.070 0.042 0.000 2.907 116 H HA 0.205 4.761 4.556 -0.000 0.000 0.361 116 H C -0.577 174.811 175.328 0.100 0.000 1.194 116 H CA -1.000 55.104 56.048 0.093 0.000 1.152 116 H CB 1.347 31.166 29.762 0.095 0.000 1.867 116 H HN 0.092 nan 8.280 nan 0.000 0.561 117 E N 1.940 122.309 120.200 0.282 0.000 2.130 117 E HA 0.473 4.823 4.350 -0.000 0.000 0.284 117 E C -0.584 176.146 176.600 0.216 0.000 1.018 117 E CA -0.365 56.142 56.400 0.178 0.000 0.817 117 E CB 1.022 30.797 29.700 0.124 0.000 1.078 117 E HN 0.218 nan 8.360 nan 0.000 0.396 118 L N 2.585 123.901 121.223 0.156 0.000 2.362 118 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 118 L C -0.314 176.616 176.870 0.100 0.000 1.002 118 L CA -0.913 54.018 54.840 0.151 0.000 0.818 118 L CB 2.361 44.500 42.059 0.133 0.000 1.298 118 L HN 0.506 nan 8.230 nan 0.000 0.420 119 T N 4.080 118.696 114.554 0.104 0.000 2.874 119 T HA 0.524 4.874 4.350 -0.000 0.000 0.321 119 T C -0.252 174.504 174.700 0.094 0.000 1.075 119 T CA -0.313 61.830 62.100 0.071 0.000 0.966 119 T CB 0.278 69.181 68.868 0.058 0.000 1.001 119 T HN 0.248 nan 8.240 nan 0.000 0.476 120 L N 4.521 125.807 121.223 0.105 0.000 2.295 120 L HA 0.621 4.961 4.340 -0.000 0.000 0.285 120 L C -0.275 176.756 176.870 0.268 0.000 1.035 120 L CA -0.885 54.073 54.840 0.196 0.000 0.806 120 L CB 1.470 43.715 42.059 0.310 0.000 1.214 120 L HN 0.487 nan 8.230 nan 0.000 0.426 121 I N 3.141 123.859 120.570 0.246 0.000 2.382 121 I HA 0.697 4.867 4.170 -0.000 0.000 0.286 121 I C -0.061 176.176 176.117 0.200 0.000 1.002 121 I CA -0.152 61.295 61.300 0.246 0.000 1.135 121 I CB 1.714 39.792 38.000 0.129 0.000 1.288 121 I HN 0.719 nan 8.210 nan 0.000 0.448 122 A N 4.460 127.417 122.820 0.227 0.000 2.588 122 A HA 0.470 4.789 4.320 -0.000 0.000 0.290 122 A C -0.229 177.315 177.584 -0.066 0.000 1.136 122 A CA -0.566 51.412 52.037 -0.098 0.000 0.681 122 A CB 1.308 19.970 19.000 -0.564 0.000 1.282 122 A HN 0.613 nan 8.150 nan 0.000 0.421 123 D N -0.151 120.171 120.400 -0.131 0.000 2.323 123 D HA 0.136 4.776 4.640 -0.000 0.000 0.209 123 D C -0.427 175.761 176.300 -0.186 0.000 0.973 123 D CA 1.636 55.572 54.000 -0.107 0.000 0.874 123 D CB 0.415 41.170 40.800 -0.075 0.000 0.930 123 D HN 0.561 nan 8.370 nan 0.000 0.521 124 D N -1.760 118.453 120.400 -0.313 0.000 2.683 124 D HA 0.328 4.968 4.640 -0.000 0.000 0.246 124 D C -1.783 174.232 176.300 -0.476 0.000 1.238 124 D CA -0.563 53.305 54.000 -0.221 0.000 0.759 124 D CB 1.022 41.693 40.800 -0.215 0.000 1.349 124 D HN -0.296 nan 8.370 nan 0.000 0.426 125 F N 0.209 120.156 119.950 -0.006 0.000 2.626 125 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 125 F C 0.281 176.087 175.800 0.010 0.000 1.088 125 F CA -0.830 57.176 58.000 0.010 0.000 0.949 125 F CB 1.996 40.999 39.000 0.006 0.000 1.322 125 F HN 0.248 nan 8.300 nan 0.000 0.461 126 S N -0.629 115.197 115.700 0.210 0.000 2.651 126 S HA 0.404 4.874 4.470 -0.000 0.000 0.291 126 S C 0.628 175.295 174.600 0.112 0.000 1.141 126 S CA -0.683 57.590 58.200 0.123 0.000 1.027 126 S CB 1.825 65.075 63.200 0.083 0.000 1.043 126 S HN 0.753 nan 8.310 nan 0.000 0.530 127 E N 1.724 121.967 120.200 0.071 0.000 2.048 127 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 127 E C 2.161 178.789 176.600 0.047 0.000 1.021 127 E CA 1.607 58.035 56.400 0.048 0.000 0.825 127 E CB -0.899 28.821 29.700 0.033 0.000 0.756 127 E HN 0.918 nan 8.360 nan 0.000 0.454 128 G N 0.766 109.595 108.800 0.047 0.000 2.505 128 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 128 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 128 G C 1.631 176.564 174.900 0.056 0.000 1.145 128 G CA 1.242 46.367 45.100 0.043 0.000 0.761 128 G HN 0.394 nan 8.290 nan 0.000 0.571 129 A N 0.559 123.432 122.820 0.088 0.000 1.873 129 A HA 0.026 4.345 4.320 -0.000 0.000 0.215 129 A C 2.456 180.100 177.584 0.101 0.000 1.186 129 A CA 1.697 53.809 52.037 0.125 0.000 0.616 129 A CB -0.381 18.748 19.000 0.214 0.000 0.823 129 A HN 0.372 nan 8.150 nan 0.000 0.442 130 R N -0.394 120.147 120.500 0.069 0.000 2.070 130 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 130 R C 2.242 178.534 176.300 -0.013 0.000 1.138 130 R CA 1.648 57.734 56.100 -0.022 0.000 0.936 130 R CB -0.468 29.798 30.300 -0.057 0.000 0.839 130 R HN 0.667 nan 8.270 nan 0.000 0.429 131 E N 0.728 120.929 120.200 0.002 0.000 2.086 131 E HA -0.271 4.079 4.350 -0.000 0.000 0.205 131 E C 1.995 178.598 176.600 0.005 0.000 1.027 131 E CA 1.674 58.075 56.400 0.001 0.000 0.830 131 E CB -0.064 29.641 29.700 0.007 0.000 0.751 131 E HN 0.300 nan 8.360 nan 0.000 0.456 132 K N 0.343 120.753 120.400 0.017 0.000 2.026 132 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 132 K C 2.242 178.854 176.600 0.020 0.000 1.048 132 K CA 1.357 57.656 56.287 0.019 0.000 0.929 132 K CB -0.232 32.284 32.500 0.028 0.000 0.713 132 K HN 0.005 nan 8.250 nan 0.000 0.439 133 V N 2.011 121.941 119.914 0.026 0.000 2.490 133 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 133 V C 1.904 178.004 176.094 0.009 0.000 1.061 133 V CA 1.746 64.062 62.300 0.027 0.000 1.064 133 V CB -0.463 31.378 31.823 0.029 0.000 0.670 133 V HN 0.342 nan 8.190 nan 0.000 0.461 134 E N 0.277 120.472 120.200 -0.009 0.000 2.086 134 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 134 E C 2.353 178.952 176.600 -0.002 0.000 0.975 134 E CA 0.885 57.276 56.400 -0.014 0.000 0.813 134 E CB -0.469 29.215 29.700 -0.028 0.000 0.768 134 E HN 0.598 nan 8.360 nan 0.000 0.457 135 G N 1.271 110.071 108.800 -0.000 0.000 2.479 135 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 135 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 135 G C 1.274 176.177 174.900 0.006 0.000 1.115 135 G CA 0.761 45.862 45.100 0.002 0.000 0.757 135 G HN 0.293 nan 8.290 nan 0.000 0.560 136 A N -0.164 122.664 122.820 0.013 0.000 2.577 136 A HA 0.550 4.870 4.320 -0.000 0.000 0.280 136 A C 1.560 179.163 177.584 0.032 0.000 1.331 136 A CA 0.782 52.831 52.037 0.020 0.000 0.935 136 A CB -0.569 18.446 19.000 0.025 0.000 1.082 136 A HN 1.512 nan 8.150 nan 0.000 0.525 137 G N -0.983 107.829 108.800 0.021 0.000 2.298 137 G HA2 0.101 4.061 3.960 -0.000 0.000 0.287 137 G HA3 0.101 4.061 3.960 -0.000 0.000 0.287 137 G C 0.472 175.389 174.900 0.029 0.000 1.075 137 G CA 0.421 45.534 45.100 0.021 0.000 0.960 137 G HN 1.445 nan 8.290 nan 0.000 0.502 138 G N -1.169 107.644 108.800 0.023 0.000 2.816 138 G HA2 1.002 4.962 3.960 -0.000 0.000 0.288 138 G HA3 1.002 4.962 3.960 -0.000 0.000 0.288 138 G C -0.173 174.724 174.900 -0.005 0.000 1.334 138 G CA 0.376 45.491 45.100 0.025 0.000 0.978 138 G HN 1.671 nan 8.290 nan 0.000 0.493 139 S N -2.009 113.683 115.700 -0.013 0.000 2.595 139 S HA 0.754 5.223 4.470 -0.000 0.000 0.281 139 S C -1.468 173.074 174.600 -0.097 0.000 1.117 139 S CA -0.780 57.387 58.200 -0.055 0.000 0.873 139 S CB 2.104 65.280 63.200 -0.040 0.000 1.108 139 S HN 0.793 nan 8.310 nan 0.000 0.477 140 V N 1.567 121.359 119.914 -0.203 0.000 2.443 140 V HA 0.463 4.583 4.120 -0.000 0.000 0.293 140 V C -0.762 175.127 176.094 -0.341 0.000 1.021 140 V CA -0.426 61.627 62.300 -0.412 0.000 0.848 140 V CB 1.445 32.764 31.823 -0.840 0.000 0.998 140 V HN 0.983 nan 8.190 nan 0.000 0.424 141 E N 4.064 124.167 120.200 -0.161 0.000 2.133 141 E HA 0.405 4.755 4.350 -0.000 0.000 0.274 141 E C -1.068 175.586 176.600 0.090 0.000 0.930 141 E CA -0.890 55.487 56.400 -0.038 0.000 0.770 141 E CB 2.183 31.895 29.700 0.021 0.000 1.104 141 E HN 0.349 nan 8.360 nan 0.000 0.403 142 L N 3.357 124.623 121.223 0.072 0.000 2.313 142 L HA 0.151 4.491 4.340 -0.000 0.000 0.282 142 L C 0.303 177.238 176.870 0.108 0.000 1.092 142 L CA 0.432 55.373 54.840 0.167 0.000 0.831 142 L CB 0.954 43.071 42.059 0.097 0.000 1.159 142 L HN 0.518 nan 8.230 nan 0.000 0.442 143 T N 3.059 117.681 114.554 0.113 0.000 2.616 143 T HA -0.030 4.320 4.350 -0.000 0.000 0.327 143 T C 1.032 175.753 174.700 0.034 0.000 1.049 143 T CA -0.159 61.978 62.100 0.061 0.000 1.022 143 T CB 0.293 69.189 68.868 0.045 0.000 1.009 143 T HN 0.585 nan 8.240 nan 0.000 0.535 144 D N 0.075 120.489 120.400 0.024 0.000 2.149 144 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 144 D C 2.142 178.445 176.300 0.005 0.000 0.972 144 D CA 0.606 54.614 54.000 0.014 0.000 0.835 144 D CB -0.022 40.786 40.800 0.014 0.000 0.966 144 D HN 0.300 nan 8.370 nan 0.000 0.476 145 L N 1.064 122.289 121.223 0.003 0.000 2.093 145 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 145 L C 2.298 179.144 176.870 -0.040 0.000 1.085 145 L CA 1.259 56.093 54.840 -0.011 0.000 0.755 145 L CB -0.400 41.658 42.059 -0.002 0.000 0.904 145 L HN 0.010 nan 8.230 nan 0.000 0.435 146 G N -0.747 108.036 108.800 -0.029 0.000 2.527 146 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 146 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 146 G C 0.911 175.798 174.900 -0.022 0.000 1.117 146 G CA 0.147 45.228 45.100 -0.033 0.000 0.759 146 G HN 0.510 nan 8.290 nan 0.000 0.556 147 E N 0.682 120.874 120.200 -0.013 0.000 2.441 147 E HA 0.055 4.405 4.350 -0.000 0.000 0.210 147 E C -0.003 176.586 176.600 -0.018 0.000 1.306 147 E CA 0.059 56.453 56.400 -0.009 0.000 1.307 147 E CB -0.026 29.673 29.700 -0.003 0.000 1.297 147 E HN 0.559 nan 8.360 nan 0.000 0.440 148 E N 1.277 121.457 120.200 -0.034 0.000 3.582 148 E HA 0.174 4.524 4.350 -0.000 0.000 0.217 148 E C -0.245 176.333 176.600 -0.036 0.000 1.092 148 E CA -0.167 56.212 56.400 -0.036 0.000 1.365 148 E CB 0.604 30.271 29.700 -0.056 0.000 1.278 148 E HN 0.007 nan 8.360 nan 0.000 0.439 149 R N 1.943 122.430 120.500 -0.021 0.000 2.724 149 R HA 0.309 4.649 4.340 -0.000 0.000 0.284 149 R C -0.489 175.807 176.300 -0.007 0.000 1.481 149 R CA -0.018 56.073 56.100 -0.015 0.000 1.652 149 R CB 0.876 31.170 30.300 -0.010 0.000 1.175 149 R HN 0.277 nan 8.270 nan 0.000 0.613 150 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481