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 1k8a_1_M 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 -0.009 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 1.671 117.366 115.700 -0.009 0.000 2.687 2 S HA 0.536 5.006 4.470 -0.000 0.000 0.283 2 S C 1.361 175.952 174.600 -0.015 0.000 1.170 2 S CA -0.863 57.331 58.200 -0.009 0.000 1.008 2 S CB 1.919 65.117 63.200 -0.005 0.000 1.026 2 S HN 0.808 nan 8.310 nan 0.000 0.541 3 K N 1.152 121.543 120.400 -0.015 0.000 2.009 3 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 3 K C 1.973 178.553 176.600 -0.034 0.000 1.049 3 K CA 1.575 57.848 56.287 -0.023 0.000 0.929 3 K CB -0.356 32.135 32.500 -0.015 0.000 0.714 3 K HN 0.663 nan 8.250 nan 0.000 0.440 4 K N 0.503 120.893 120.400 -0.018 0.000 2.074 4 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 4 K C 2.119 178.700 176.600 -0.032 0.000 1.048 4 K CA 1.629 57.907 56.287 -0.015 0.000 0.926 4 K CB -0.130 32.379 32.500 0.016 0.000 0.713 4 K HN -0.032 nan 8.250 nan 0.000 0.444 5 K N 1.409 121.796 120.400 -0.021 0.000 2.211 5 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 5 K C 1.449 178.025 176.600 -0.039 0.000 1.047 5 K CA 1.426 57.700 56.287 -0.021 0.000 0.935 5 K CB 0.017 32.510 32.500 -0.012 0.000 0.728 5 K HN 0.052 nan 8.250 nan 0.000 0.452 6 R N -0.272 120.194 120.500 -0.056 0.000 2.317 6 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 6 R C 1.232 177.461 176.300 -0.118 0.000 0.914 6 R CA 0.066 56.125 56.100 -0.068 0.000 1.060 6 R CB 0.276 30.544 30.300 -0.052 0.000 1.015 6 R HN 0.202 nan 8.270 nan 0.000 0.498 7 Q N 0.380 120.063 119.800 -0.196 0.000 2.311 7 Q HA 0.028 4.368 4.340 -0.000 0.000 0.203 7 Q C 0.361 176.164 176.000 -0.329 0.000 0.954 7 Q CA 0.588 56.142 55.803 -0.415 0.000 0.885 7 Q CB 0.150 28.369 28.738 -0.864 0.000 0.963 7 Q HN 0.041 nan 8.270 nan 0.000 0.471 8 R N 0.842 121.263 120.500 -0.132 0.000 2.483 8 R HA 0.128 4.468 4.340 -0.000 0.000 0.329 8 R C 0.919 177.211 176.300 -0.013 0.000 0.961 8 R CA 0.992 57.083 56.100 -0.015 0.000 1.041 8 R CB -0.523 29.783 30.300 0.011 0.000 0.930 8 R HN 0.493 nan 8.270 nan 0.000 0.413 9 G N 1.111 109.924 108.800 0.021 0.000 2.211 9 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.201 9 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.201 9 G C 0.748 175.654 174.900 0.009 0.000 0.997 9 G CA 0.333 45.441 45.100 0.014 0.000 0.652 9 G HN 0.579 nan 8.290 nan 0.000 0.500 10 S N 0.416 116.113 115.700 -0.005 0.000 2.527 10 S HA 0.181 4.651 4.470 -0.000 0.000 0.222 10 S C 1.690 176.324 174.600 0.056 0.000 0.985 10 S CA 1.328 59.527 58.200 -0.001 0.000 0.921 10 S CB 0.119 63.283 63.200 -0.060 0.000 0.772 10 S HN 1.668 nan 8.310 nan 0.000 0.529 11 R N 0.208 120.773 120.500 0.108 0.000 1.706 11 R HA -0.285 4.055 4.340 -0.000 0.000 0.091 11 R C 1.291 177.693 176.300 0.169 0.000 0.932 11 R CA 2.676 58.847 56.100 0.118 0.000 1.944 11 R CB -2.811 27.517 30.300 0.048 0.000 0.506 11 R HN 0.655 nan 8.270 nan 0.000 0.707 12 T N -2.858 111.790 114.554 0.157 0.000 3.081 12 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 12 T C 0.529 175.366 174.700 0.229 0.000 1.100 12 T CA 0.616 62.807 62.100 0.152 0.000 1.038 12 T CB -0.273 68.656 68.868 0.103 0.000 0.962 12 T HN 0.617 nan 8.240 nan 0.000 0.516 13 H N 1.234 120.316 119.070 0.019 0.000 2.713 13 H HA -0.195 4.361 4.556 -0.000 0.000 0.311 13 H C 1.471 176.812 175.328 0.021 0.000 1.175 13 H CA 0.400 56.459 56.048 0.018 0.000 1.143 13 H CB -1.684 28.089 29.762 0.018 0.000 1.434 13 H HN 0.808 nan 8.280 nan 0.000 0.418 14 G N -1.256 107.594 108.800 0.083 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 1.138 176.081 174.900 0.071 0.000 0.976 14 G CA 0.519 45.653 45.100 0.057 0.000 0.655 14 G HN 0.837 nan 8.290 nan 0.000 0.533 15 G N -0.462 108.390 108.800 0.087 0.000 2.985 15 G HA2 0.532 4.491 3.960 -0.000 0.000 0.209 15 G HA3 0.532 4.491 3.960 -0.000 0.000 0.209 15 G C 1.600 176.538 174.900 0.064 0.000 1.165 15 G CA 1.514 46.662 45.100 0.080 0.000 0.776 15 G HN 2.041 nan 8.290 nan 0.000 0.541 16 G N -0.068 108.766 108.800 0.058 0.000 2.498 16 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 16 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 16 G C 0.458 175.387 174.900 0.049 0.000 1.170 16 G CA 0.229 45.358 45.100 0.049 0.000 0.944 16 G HN 1.150 nan 8.290 nan 0.000 0.567 17 S N 0.966 116.688 115.700 0.037 0.000 2.549 17 S HA 0.235 4.705 4.470 -0.000 0.000 0.286 17 S C 1.694 176.312 174.600 0.031 0.000 1.314 17 S CA 0.883 59.111 58.200 0.047 0.000 1.062 17 S CB 0.297 63.508 63.200 0.018 0.000 0.865 17 S HN 1.562 nan 8.310 nan 0.000 0.498 18 H N 4.309 123.367 119.070 -0.020 0.000 2.568 18 H HA 0.110 4.666 4.556 -0.000 0.000 0.281 18 H C 0.723 176.019 175.328 -0.053 0.000 1.028 18 H CA 0.995 57.024 56.048 -0.032 0.000 1.199 18 H CB -0.011 29.739 29.762 -0.020 0.000 1.352 18 H HN 0.656 nan 8.280 nan 0.000 0.605 19 K N 0.082 120.176 120.400 -0.510 0.000 2.404 19 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 19 K C 1.025 177.439 176.600 -0.310 0.000 1.023 19 K CA -0.141 55.848 56.287 -0.497 0.000 1.094 19 K CB 0.487 32.788 32.500 -0.332 0.000 0.841 19 K HN 0.249 nan 8.250 nan 0.000 0.523 20 N N 1.508 120.035 118.700 -0.288 0.000 2.178 20 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 20 N C 0.403 175.497 175.510 -0.694 0.000 1.048 20 N CA 0.808 53.589 53.050 -0.448 0.000 0.855 20 N CB -0.068 38.227 38.487 -0.320 0.000 1.028 20 N HN 0.006 nan 8.380 nan 0.000 0.441 21 R N 2.087 122.327 120.500 -0.432 0.000 3.152 21 R HA 0.097 4.437 4.340 -0.000 0.000 0.209 21 R C 0.723 176.923 176.300 -0.166 0.000 1.649 21 R CA 0.264 56.203 56.100 -0.270 0.000 1.185 21 R CB 0.140 30.386 30.300 -0.090 0.000 1.258 21 R HN 0.244 nan 8.270 nan 0.000 0.656 22 R N -0.231 120.165 120.500 -0.173 0.000 2.328 22 R HA 0.350 4.690 4.340 -0.000 0.000 0.114 22 R C 1.124 177.412 176.300 -0.021 0.000 1.543 22 R CA -0.308 55.739 56.100 -0.088 0.000 1.352 22 R CB -0.138 30.102 30.300 -0.101 0.000 1.142 22 R HN 0.417 nan 8.270 nan 0.000 0.443 23 G N -0.611 108.188 108.800 -0.002 0.000 2.543 23 G HA2 0.338 4.298 3.960 -0.000 0.000 0.267 23 G HA3 0.338 4.298 3.960 -0.000 0.000 0.267 23 G C 0.444 175.379 174.900 0.060 0.000 1.406 23 G CA 0.139 45.254 45.100 0.024 0.000 1.048 23 G HN 0.489 nan 8.290 nan 0.000 0.548 24 A N -0.917 121.934 122.820 0.051 0.000 2.216 24 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 24 A C 2.357 179.983 177.584 0.071 0.000 1.160 24 A CA 1.755 53.828 52.037 0.060 0.000 0.725 24 A CB -0.762 18.264 19.000 0.044 0.000 0.784 24 A HN 0.927 nan 8.150 nan 0.000 0.472 25 G N -1.070 107.770 108.800 0.067 0.000 2.422 25 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 25 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 25 G C 1.434 176.399 174.900 0.108 0.000 1.146 25 G CA 1.250 46.387 45.100 0.062 0.000 0.769 25 G HN 0.723 nan 8.290 nan 0.000 0.547 26 H N 0.595 119.668 119.070 0.004 0.000 2.524 26 H HA 0.163 4.719 4.556 -0.000 0.000 0.282 26 H C 2.350 177.692 175.328 0.022 0.000 1.016 26 H CA 0.790 56.841 56.048 0.006 0.000 1.270 26 H CB 0.115 29.876 29.762 -0.001 0.000 1.394 26 H HN 0.306 nan 8.280 nan 0.000 0.568 27 R N -1.211 119.314 120.500 0.041 0.000 2.397 27 R HA 0.218 4.558 4.340 -0.000 0.000 0.241 27 R C 0.845 177.174 176.300 0.050 0.000 0.914 27 R CA 0.472 56.566 56.100 -0.009 0.000 1.071 27 R CB 0.742 31.053 30.300 0.018 0.000 1.116 27 R HN 0.349 nan 8.270 nan 0.000 0.524 28 G N 1.185 110.035 108.800 0.084 0.000 2.160 28 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.244 28 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.244 28 G C 0.350 175.378 174.900 0.214 0.000 1.022 28 G CA 0.108 45.309 45.100 0.167 0.000 0.741 28 G HN 0.754 nan 8.290 nan 0.000 0.508 29 G N -1.865 107.004 108.800 0.114 0.000 2.515 29 G HA2 0.331 4.291 3.960 -0.000 0.000 0.686 29 G HA3 0.331 4.291 3.960 -0.000 0.000 0.686 29 G C -0.445 174.496 174.900 0.067 0.000 1.274 29 G CA 0.071 45.228 45.100 0.096 0.000 0.874 29 G HN 0.962 nan 8.290 nan 0.000 0.631 30 R N 0.694 121.225 120.500 0.051 0.000 2.491 30 R HA 0.548 4.888 4.340 -0.000 0.000 0.283 30 R C 1.700 178.022 176.300 0.036 0.000 1.072 30 R CA 2.185 58.308 56.100 0.038 0.000 1.048 30 R CB 0.523 30.841 30.300 0.030 0.000 0.983 30 R HN 2.452 nan 8.270 nan 0.000 0.450 31 G N 2.963 111.782 108.800 0.033 0.000 2.651 31 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.315 31 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.315 31 G C 0.134 175.059 174.900 0.042 0.000 1.258 31 G CA 0.522 45.642 45.100 0.034 0.000 1.002 31 G HN 0.683 nan 8.290 nan 0.000 0.551 32 D N 2.425 122.851 120.400 0.042 0.000 2.332 32 D HA 0.403 5.043 4.640 -0.000 0.000 0.244 32 D C 1.455 177.737 176.300 -0.031 0.000 1.136 32 D CA 0.919 54.947 54.000 0.047 0.000 0.884 32 D CB -0.598 40.242 40.800 0.067 0.000 0.906 32 D HN 0.857 nan 8.370 nan 0.000 0.520 33 A N -0.195 122.619 122.820 -0.009 0.000 2.567 33 A HA 0.347 4.667 4.320 -0.000 0.000 0.240 33 A C 1.660 179.182 177.584 -0.104 0.000 1.053 33 A CA 0.856 52.888 52.037 -0.008 0.000 0.755 33 A CB -0.052 18.984 19.000 0.060 0.000 0.978 33 A HN 0.397 nan 8.150 nan 0.000 0.507 34 G N 2.579 111.296 108.800 -0.138 0.000 2.179 34 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 34 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 34 G C 0.908 175.555 174.900 -0.422 0.000 0.977 34 G CA 1.040 45.900 45.100 -0.400 0.000 0.641 34 G HN 1.677 nan 8.290 nan 0.000 0.533 35 R N 1.125 121.367 120.500 -0.429 0.000 2.332 35 R HA -0.032 4.308 4.340 -0.000 0.000 0.239 35 R C 1.587 177.659 176.300 -0.379 0.000 1.160 35 R CA 2.376 58.026 56.100 -0.751 0.000 1.020 35 R CB -0.520 29.283 30.300 -0.828 0.000 0.859 35 R HN 0.541 nan 8.270 nan 0.000 0.478 36 D N -1.789 118.492 120.400 -0.198 0.000 2.498 36 D HA 0.081 4.721 4.640 -0.000 0.000 0.223 36 D C 0.735 177.009 176.300 -0.045 0.000 1.125 36 D CA -0.117 53.830 54.000 -0.089 0.000 0.835 36 D CB 0.223 40.975 40.800 -0.081 0.000 1.086 36 D HN 0.036 nan 8.370 nan 0.000 0.510 37 K N 0.649 121.032 120.400 -0.028 0.000 4.224 37 K HA 0.113 4.433 4.320 -0.000 0.000 0.207 37 K C 2.019 178.721 176.600 0.170 0.000 1.175 37 K CA 0.288 56.625 56.287 0.083 0.000 1.769 37 K CB -0.815 31.807 32.500 0.204 0.000 2.478 37 K HN 0.151 nan 8.250 nan 0.000 0.507 38 H N 1.301 120.421 119.070 0.085 0.000 2.495 38 H HA 0.108 4.664 4.556 -0.000 0.000 0.287 38 H C -0.161 175.207 175.328 0.066 0.000 1.033 38 H CA 0.807 56.911 56.048 0.094 0.000 1.307 38 H CB 0.056 29.855 29.762 0.061 0.000 1.401 38 H HN 0.348 nan 8.280 nan 0.000 0.555 39 E N 0.873 120.888 120.200 -0.308 0.000 3.167 39 E HA 0.120 4.470 4.350 -0.000 0.000 0.210 39 E C 0.267 176.760 176.600 -0.178 0.000 1.004 39 E CA -0.473 55.815 56.400 -0.186 0.000 1.256 39 E CB -0.074 29.529 29.700 -0.162 0.000 1.193 39 E HN 0.413 nan 8.360 nan 0.000 0.448 40 F N -0.105 119.691 119.950 -0.257 0.000 2.234 40 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 40 F C 1.046 176.831 175.800 -0.025 0.000 1.087 40 F CA 0.222 58.094 58.000 -0.213 0.000 1.340 40 F CB -0.627 38.219 39.000 -0.257 0.000 1.031 40 F HN 0.022 nan 8.300 nan 0.000 0.500 41 H N 2.857 121.453 119.070 -0.790 0.000 3.195 41 H HA -0.088 4.468 4.556 -0.000 0.000 0.302 41 H C 0.462 175.738 175.328 -0.087 0.000 0.950 41 H CA 0.967 56.716 56.048 -0.497 0.000 1.398 41 H CB -0.575 28.871 29.762 -0.528 0.000 1.377 41 H HN 0.537 nan 8.280 nan 0.000 0.572 42 N N 1.054 119.801 118.700 0.079 0.000 2.747 42 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 42 N C -1.022 174.442 175.510 -0.075 0.000 1.107 42 N CA 0.319 53.372 53.050 0.005 0.000 0.707 42 N CB -1.128 37.326 38.487 -0.055 0.000 1.054 42 N HN 0.636 nan 8.380 nan 0.000 0.555 43 H N 0.243 119.332 119.070 0.031 0.000 2.529 43 H HA 0.304 4.860 4.556 -0.000 0.000 0.348 43 H C -0.271 175.080 175.328 0.038 0.000 1.079 43 H CA -0.630 55.433 56.048 0.025 0.000 1.198 43 H CB 1.027 30.804 29.762 0.025 0.000 1.521 43 H HN 0.099 nan 8.280 nan 0.000 0.514 44 E N 4.567 124.838 120.200 0.120 0.000 2.442 44 E HA 0.017 4.367 4.350 -0.000 0.000 0.262 44 E C -1.832 174.825 176.600 0.094 0.000 1.004 44 E CA -1.429 55.021 56.400 0.083 0.000 0.928 44 E CB 0.343 30.073 29.700 0.049 0.000 0.937 44 E HN 0.461 nan 8.360 nan 0.000 0.446 45 P HA -0.065 nan 4.420 nan 0.000 0.270 45 P C -0.396 176.923 177.300 0.032 0.000 1.221 45 P CA 0.282 63.410 63.100 0.047 0.000 0.788 45 P CB 0.561 32.279 31.700 0.030 0.000 0.904 46 L N 0.215 121.445 121.223 0.013 0.000 2.439 46 L HA 0.645 4.985 4.340 -0.000 0.000 0.261 46 L C 1.207 178.080 176.870 0.005 0.000 1.153 46 L CA 0.370 55.213 54.840 0.006 0.000 0.808 46 L CB 0.249 42.302 42.059 -0.010 0.000 1.126 46 L HN 0.815 nan 8.230 nan 0.000 0.460 47 G N 1.160 109.964 108.800 0.007 0.000 2.340 47 G HA2 0.009 3.969 3.960 -0.000 0.000 0.527 47 G HA3 0.009 3.969 3.960 -0.000 0.000 0.527 47 G C -1.647 173.261 174.900 0.014 0.000 1.381 47 G CA -0.964 44.141 45.100 0.008 0.000 1.001 47 G HN 0.448 nan 8.290 nan 0.000 0.626 48 K N -0.553 119.857 120.400 0.016 0.000 2.123 48 K HA 0.808 5.128 4.320 -0.000 0.000 0.248 48 K C -0.401 176.216 176.600 0.028 0.000 0.969 48 K CA -0.682 55.618 56.287 0.023 0.000 0.882 48 K CB 1.938 34.453 32.500 0.025 0.000 1.080 48 K HN 0.619 nan 8.250 nan 0.000 0.441 49 S N 0.326 116.048 115.700 0.036 0.000 2.592 49 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 49 S C -0.412 174.227 174.600 0.065 0.000 1.169 49 S CA 0.273 58.500 58.200 0.044 0.000 0.958 49 S CB 0.904 64.124 63.200 0.032 0.000 1.095 49 S HN 0.981 nan 8.310 nan 0.000 0.471 50 G N 3.476 112.338 108.800 0.102 0.000 2.645 50 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.246 50 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.246 50 G C -0.516 174.542 174.900 0.263 0.000 1.322 50 G CA 0.482 45.693 45.100 0.186 0.000 0.898 50 G HN 1.918 nan 8.290 nan 0.000 0.573 51 F N -2.245 117.706 119.950 0.001 0.000 2.754 51 F HA 0.914 5.441 4.527 -0.000 0.000 0.320 51 F C -0.556 175.244 175.800 0.001 0.000 1.156 51 F CA -1.397 56.604 58.000 0.001 0.000 0.950 51 F CB 1.425 40.426 39.000 0.001 0.000 1.388 51 F HN 0.630 nan 8.300 nan 0.000 0.485 52 K N 1.038 121.298 120.400 -0.234 0.000 2.435 52 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 52 K C -1.304 175.164 176.600 -0.221 0.000 0.954 52 K CA -1.079 54.995 56.287 -0.355 0.000 0.820 52 K CB 2.825 35.236 32.500 -0.147 0.000 1.292 52 K HN 0.588 nan 8.250 nan 0.000 0.436 53 R N 1.932 122.291 120.500 -0.235 0.000 2.457 53 R HA 0.300 4.640 4.340 -0.000 0.000 0.284 53 R C -2.251 174.035 176.300 -0.024 0.000 1.024 53 R CA -1.917 54.153 56.100 -0.050 0.000 1.025 53 R CB 0.508 30.780 30.300 -0.046 0.000 1.063 53 R HN 0.415 nan 8.270 nan 0.000 0.493 54 P HA -0.111 nan 4.420 nan 0.000 0.264 54 P C -0.174 177.120 177.300 -0.009 0.000 1.183 54 P CA 0.387 63.491 63.100 0.007 0.000 0.763 54 P CB 0.636 32.348 31.700 0.021 0.000 0.807 55 Q N 2.597 122.389 119.800 -0.015 0.000 2.133 55 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 55 Q C 1.578 177.568 176.000 -0.017 0.000 0.991 55 Q CA 2.037 57.827 55.803 -0.021 0.000 0.867 55 Q CB -0.373 28.354 28.738 -0.019 0.000 0.911 55 Q HN 0.633 nan 8.270 nan 0.000 0.417 56 K N -0.213 120.182 120.400 -0.008 0.000 2.522 56 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 56 K C 0.737 177.337 176.600 0.001 0.000 1.026 56 K CA 0.313 56.597 56.287 -0.005 0.000 1.119 56 K CB 0.592 33.091 32.500 -0.001 0.000 0.856 56 K HN -0.042 nan 8.250 nan 0.000 0.513 57 V N 0.954 120.868 119.914 0.001 0.000 3.319 57 V HA 0.080 4.200 4.120 -0.000 0.000 0.317 57 V C -0.031 176.065 176.094 0.004 0.000 1.411 57 V CA -0.211 62.095 62.300 0.010 0.000 1.112 57 V CB -0.128 31.707 31.823 0.020 0.000 1.031 57 V HN 0.309 nan 8.190 nan 0.000 0.448 58 Q N 0.843 120.636 119.800 -0.011 0.000 2.256 58 Q HA 0.515 4.855 4.340 -0.000 0.000 0.257 58 Q C -0.583 175.399 176.000 -0.030 0.000 0.936 58 Q CA -0.172 55.617 55.803 -0.023 0.000 0.903 58 Q CB 2.078 30.792 28.738 -0.039 0.000 1.263 58 Q HN 0.475 nan 8.270 nan 0.000 0.440 59 E N 1.691 121.869 120.200 -0.037 0.000 2.158 59 E HA 0.177 4.526 4.350 -0.000 0.000 0.271 59 E C -1.137 175.378 176.600 -0.141 0.000 0.911 59 E CA -0.402 55.957 56.400 -0.069 0.000 0.767 59 E CB 1.755 31.444 29.700 -0.018 0.000 1.120 59 E HN 0.393 nan 8.360 nan 0.000 0.405 60 E N 2.505 122.593 120.200 -0.187 0.000 2.073 60 E HA 0.406 4.756 4.350 -0.000 0.000 0.269 60 E C -1.273 175.108 176.600 -0.365 0.000 0.917 60 E CA -0.663 55.608 56.400 -0.215 0.000 0.757 60 E CB 0.952 30.568 29.700 -0.140 0.000 1.111 60 E HN 0.560 nan 8.360 nan 0.000 0.410 61 A N 3.510 126.056 122.820 -0.456 0.000 2.362 61 A HA 0.552 4.872 4.320 -0.000 0.000 0.276 61 A C 0.003 177.419 177.584 -0.281 0.000 1.153 61 A CA -0.134 51.532 52.037 -0.618 0.000 0.813 61 A CB 0.774 19.458 19.000 -0.527 0.000 1.081 61 A HN 0.663 nan 8.150 nan 0.000 0.507 62 A N 3.344 126.035 122.820 -0.214 0.000 2.310 62 A HA 0.584 4.904 4.320 -0.000 0.000 0.300 62 A C 0.743 178.289 177.584 -0.064 0.000 1.269 62 A CA 0.238 52.211 52.037 -0.106 0.000 0.909 62 A CB -0.435 18.519 19.000 -0.076 0.000 1.144 62 A HN 1.315 nan 8.150 nan 0.000 0.540 63 T N 0.236 114.757 114.554 -0.054 0.000 2.944 63 T HA 0.778 5.128 4.350 -0.000 0.000 0.284 63 T C -0.247 174.434 174.700 -0.031 0.000 1.010 63 T CA -0.716 61.363 62.100 -0.035 0.000 1.025 63 T CB 1.251 70.103 68.868 -0.026 0.000 1.079 63 T HN 0.984 nan 8.240 nan 0.000 0.516 64 I N 0.252 120.805 120.570 -0.027 0.000 2.752 64 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 64 I C -1.850 174.262 176.117 -0.009 0.000 1.507 64 I CA -0.754 60.534 61.300 -0.019 0.000 1.038 64 I CB 2.083 40.069 38.000 -0.022 0.000 1.390 64 I HN 0.704 nan 8.210 nan 0.000 0.435 65 D N 6.225 126.625 120.400 -0.000 0.000 2.210 65 D HA 0.206 4.845 4.640 -0.000 0.000 0.249 65 D C 1.418 177.729 176.300 0.018 0.000 1.062 65 D CA -0.176 53.831 54.000 0.011 0.000 0.891 65 D CB 2.503 43.309 40.800 0.010 0.000 1.186 65 D HN 0.493 nan 8.370 nan 0.000 0.432 66 V N 2.114 122.049 119.914 0.034 0.000 2.363 66 V HA -0.329 3.791 4.120 -0.000 0.000 0.254 66 V C 2.277 178.388 176.094 0.028 0.000 1.074 66 V CA 1.986 64.312 62.300 0.043 0.000 1.069 66 V CB -0.791 31.066 31.823 0.056 0.000 0.659 66 V HN 0.649 nan 8.190 nan 0.000 0.455 67 R N 0.639 121.150 120.500 0.019 0.000 2.117 67 R HA -0.261 4.079 4.340 -0.000 0.000 0.243 67 R C 2.422 178.726 176.300 0.007 0.000 1.143 67 R CA 2.266 58.373 56.100 0.011 0.000 0.968 67 R CB -0.425 29.878 30.300 0.006 0.000 0.863 67 R HN 0.802 nan 8.270 nan 0.000 0.444 68 E N 0.453 120.655 120.200 0.004 0.000 2.016 68 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 68 E C 2.122 178.717 176.600 -0.008 0.000 0.985 68 E CA 1.424 57.822 56.400 -0.004 0.000 0.802 68 E CB -0.109 29.587 29.700 -0.006 0.000 0.762 68 E HN 0.401 nan 8.360 nan 0.000 0.448 69 I N 1.288 121.856 120.570 -0.003 0.000 2.068 69 I HA -0.353 3.817 4.170 -0.000 0.000 0.238 69 I C 2.420 178.521 176.117 -0.027 0.000 1.046 69 I CA 2.019 63.312 61.300 -0.011 0.000 1.306 69 I CB -0.556 37.451 38.000 0.012 0.000 1.023 69 I HN 0.233 nan 8.210 nan 0.000 0.399 70 D N 0.723 121.127 120.400 0.006 0.000 2.116 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 70 D C 2.009 178.330 176.300 0.035 0.000 0.998 70 D CA 1.521 55.548 54.000 0.046 0.000 0.836 70 D CB -0.015 40.829 40.800 0.074 0.000 0.951 70 D HN 0.360 nan 8.370 nan 0.000 0.449 71 E N -0.785 119.422 120.200 0.012 0.000 2.401 71 E HA -0.081 4.269 4.350 -0.000 0.000 0.199 71 E C 0.370 176.954 176.600 -0.025 0.000 1.023 71 E CA 0.482 56.886 56.400 0.007 0.000 0.859 71 E CB 0.020 29.721 29.700 0.000 0.000 0.780 71 E HN 0.407 nan 8.360 nan 0.000 0.523 72 N N 0.304 118.967 118.700 -0.062 0.000 2.365 72 N HA 0.021 4.761 4.740 -0.000 0.000 0.257 72 N C 1.331 176.740 175.510 -0.168 0.000 1.287 72 N CA 0.188 53.185 53.050 -0.088 0.000 0.882 72 N CB 1.251 39.705 38.487 -0.056 0.000 1.250 72 N HN 0.015 nan 8.380 nan 0.000 0.507 73 V N -0.491 119.242 119.914 -0.301 0.000 2.237 73 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 73 V C 2.705 178.488 176.094 -0.517 0.000 1.046 73 V CA 2.368 64.324 62.300 -0.573 0.000 1.007 73 V CB -1.770 29.360 31.823 -1.155 0.000 0.638 73 V HN 0.315 nan 8.190 nan 0.000 0.445 74 T N 0.493 114.773 114.554 -0.457 0.000 2.665 74 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 74 T C 1.929 176.586 174.700 -0.072 0.000 1.035 74 T CA 2.263 64.258 62.100 -0.176 0.000 1.151 74 T CB -1.042 67.770 68.868 -0.094 0.000 0.862 74 T HN 0.517 nan 8.240 nan 0.000 0.438 75 L N 0.179 121.351 121.223 -0.085 0.000 2.265 75 L HA 0.173 4.513 4.340 -0.000 0.000 0.215 75 L C 1.774 178.623 176.870 -0.034 0.000 1.117 75 L CA 0.729 55.542 54.840 -0.044 0.000 0.782 75 L CB -0.802 41.231 42.059 -0.043 0.000 0.914 75 L HN 0.277 nan 8.230 nan 0.000 0.441 76 L N 0.731 121.922 121.223 -0.052 0.000 2.955 76 L HA 0.181 4.521 4.340 -0.000 0.000 0.238 76 L C 2.063 178.943 176.870 0.017 0.000 1.359 76 L CA -0.465 54.361 54.840 -0.024 0.000 1.214 76 L CB -0.147 41.887 42.059 -0.041 0.000 1.600 76 L HN 0.128 nan 8.230 nan 0.000 0.442 77 A N 0.748 123.583 122.820 0.024 0.000 1.997 77 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 77 A C 1.985 179.596 177.584 0.044 0.000 1.172 77 A CA 1.732 53.798 52.037 0.048 0.000 0.645 77 A CB -0.191 18.829 19.000 0.033 0.000 0.813 77 A HN 0.530 nan 8.150 nan 0.000 0.454 78 A N -0.282 122.556 122.820 0.029 0.000 2.728 78 A HA 0.396 4.716 4.320 -0.000 0.000 0.258 78 A C -0.339 177.264 177.584 0.031 0.000 1.454 78 A CA -0.009 52.044 52.037 0.025 0.000 1.146 78 A CB -0.284 18.725 19.000 0.016 0.000 0.985 78 A HN 0.356 nan 8.150 nan 0.000 0.603 79 D N 0.349 120.779 120.400 0.049 0.000 2.738 79 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 79 D C -1.514 174.839 176.300 0.090 0.000 1.345 79 D CA -0.433 53.602 54.000 0.060 0.000 0.943 79 D CB 1.073 41.906 40.800 0.055 0.000 1.514 79 D HN 0.186 nan 8.370 nan 0.000 0.585 80 D N 0.502 120.940 120.400 0.064 0.000 3.794 80 D HA -0.095 4.545 4.640 -0.000 0.000 0.141 80 D C -0.362 175.977 176.300 0.064 0.000 0.967 80 D CA 1.171 55.202 54.000 0.052 0.000 0.585 80 D CB 0.567 41.393 40.800 0.043 0.000 1.063 80 D HN -0.051 nan 8.370 nan 0.000 0.520 81 V N 1.132 121.032 119.914 -0.023 0.000 2.656 81 V HA 0.854 4.974 4.120 -0.000 0.000 0.307 81 V C 0.484 176.478 176.094 -0.167 0.000 1.051 81 V CA -0.306 61.888 62.300 -0.176 0.000 0.893 81 V CB 1.610 33.300 31.823 -0.221 0.000 0.999 81 V HN 0.781 nan 8.190 nan 0.000 0.426 82 A N 2.776 125.464 122.820 -0.219 0.000 4.015 82 A HA 0.950 5.270 4.320 -0.000 0.000 0.233 82 A C 0.330 177.825 177.584 -0.148 0.000 0.909 82 A CA 0.233 52.188 52.037 -0.136 0.000 0.683 82 A CB -0.062 18.896 19.000 -0.071 0.000 1.540 82 A HN 1.157 nan 8.150 nan 0.000 0.809 90 R N 1.829 122.446 120.500 0.194 0.000 2.483 90 R HA 0.790 5.130 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 -0.564 55.609 56.100 0.122 0.000 0.881 90 R CB 2.080 32.421 30.300 0.068 0.000 1.177 90 R HN 0.658 nan 8.270 nan 0.000 0.451 91 V N 4.228 124.205 119.914 0.106 0.000 2.638 91 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 91 V C -1.086 175.053 176.094 0.075 0.000 1.052 91 V CA -0.764 61.585 62.300 0.081 0.000 0.885 91 V CB 1.945 33.806 31.823 0.065 0.000 0.999 91 V HN 0.773 nan 8.190 nan 0.000 0.424 92 D N 5.174 125.609 120.400 0.059 0.000 2.352 92 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 92 D C 1.195 177.517 176.300 0.036 0.000 1.224 92 D CA 0.068 54.100 54.000 0.053 0.000 0.879 92 D CB 1.830 42.656 40.800 0.042 0.000 1.057 92 D HN 0.412 nan 8.370 nan 0.000 0.491 93 V N 5.552 125.486 119.914 0.033 0.000 2.370 93 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 93 V C 2.495 178.586 176.094 -0.005 0.000 1.068 93 V CA 1.732 64.034 62.300 0.004 0.000 1.061 93 V CB -0.538 31.264 31.823 -0.034 0.000 0.656 93 V HN 0.579 nan 8.190 nan 0.000 0.455 94 R N 0.137 120.636 120.500 -0.002 0.000 2.170 94 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 94 R C 1.759 178.061 176.300 0.002 0.000 1.145 94 R CA 1.602 57.702 56.100 0.000 0.000 0.984 94 R CB -0.329 29.976 30.300 0.009 0.000 0.869 94 R HN 0.613 nan 8.270 nan 0.000 0.455 95 D N -0.630 119.774 120.400 0.007 0.000 2.350 95 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 95 D C 1.492 177.794 176.300 0.003 0.000 1.031 95 D CA 0.557 54.561 54.000 0.007 0.000 0.861 95 D CB 0.570 41.377 40.800 0.013 0.000 0.926 95 D HN 0.073 nan 8.370 nan 0.000 0.520 96 V N 0.508 120.423 119.914 0.000 0.000 2.490 96 V HA -0.021 4.099 4.120 -0.000 0.000 0.238 96 V C 1.217 177.305 176.094 -0.010 0.000 1.056 96 V CA 0.327 62.625 62.300 -0.004 0.000 1.075 96 V CB 0.031 31.851 31.823 -0.004 0.000 0.746 96 V HN -0.099 nan 8.190 nan 0.000 0.479 97 V N 2.107 122.013 119.914 -0.013 0.000 2.599 97 V HA 0.002 4.122 4.120 -0.000 0.000 0.300 97 V C 0.407 176.491 176.094 -0.017 0.000 1.034 97 V CA 0.146 62.435 62.300 -0.018 0.000 1.115 97 V CB -0.219 31.590 31.823 -0.024 0.000 0.934 97 V HN 0.510 nan 8.190 nan 0.000 0.485 98 E N 3.234 123.423 120.200 -0.019 0.000 2.349 98 E HA 0.349 4.699 4.350 -0.000 0.000 0.262 98 E C 0.414 177.000 176.600 -0.023 0.000 1.088 98 E CA -0.229 56.160 56.400 -0.018 0.000 0.899 98 E CB 0.454 30.144 29.700 -0.017 0.000 1.044 98 E HN 0.785 nan 8.360 nan 0.000 0.420 99 E N -0.723 119.463 120.200 -0.023 0.000 3.628 99 E HA -0.281 4.069 4.350 -0.000 0.000 0.309 99 E C 0.301 176.882 176.600 -0.032 0.000 0.839 99 E CA 0.567 56.950 56.400 -0.029 0.000 1.123 99 E CB -1.563 28.116 29.700 -0.035 0.000 1.568 99 E HN 0.524 nan 8.360 nan 0.000 0.440 100 A N 0.226 123.031 122.820 -0.025 0.000 2.261 100 A HA -0.059 4.261 4.320 -0.000 0.000 0.208 100 A C 1.356 178.930 177.584 -0.015 0.000 1.223 100 A CA 0.914 52.938 52.037 -0.021 0.000 0.833 100 A CB 0.094 19.087 19.000 -0.013 0.000 0.830 100 A HN 0.303 nan 8.150 nan 0.000 0.483 101 D N -0.044 120.345 120.400 -0.018 0.000 2.725 101 D HA -0.074 4.566 4.640 -0.000 0.000 0.269 101 D C 0.512 176.800 176.300 -0.019 0.000 1.018 101 D CA 0.798 54.790 54.000 -0.013 0.000 0.956 101 D CB -0.320 40.473 40.800 -0.011 0.000 1.141 101 D HN 0.630 nan 8.370 nan 0.000 0.478 102 D N 1.414 121.798 120.400 -0.026 0.000 2.332 102 D HA 0.111 4.751 4.640 -0.000 0.000 0.244 102 D C 0.207 176.478 176.300 -0.049 0.000 1.136 102 D CA -0.033 53.948 54.000 -0.032 0.000 0.884 102 D CB 0.168 40.949 40.800 -0.031 0.000 0.906 102 D HN -0.057 nan 8.370 nan 0.000 0.520 103 A N 0.534 123.322 122.820 -0.053 0.000 2.317 103 A HA 0.164 4.484 4.320 -0.000 0.000 0.327 103 A C 0.808 178.343 177.584 -0.082 0.000 1.178 103 A CA -0.667 51.316 52.037 -0.090 0.000 0.817 103 A CB 1.320 20.264 19.000 -0.094 0.000 1.189 103 A HN -0.059 nan 8.150 nan 0.000 0.489 104 D N 0.266 120.580 120.400 -0.142 0.000 2.310 104 D HA -0.014 4.626 4.640 -0.000 0.000 0.212 104 D C -0.437 175.898 176.300 0.060 0.000 0.965 104 D CA 1.795 55.752 54.000 -0.072 0.000 0.879 104 D CB 0.016 40.750 40.800 -0.110 0.000 0.921 104 D HN 0.614 nan 8.370 nan 0.000 0.510 105 Y N -3.932 116.351 120.300 -0.028 0.000 2.823 105 Y HA 0.292 4.842 4.550 -0.000 0.000 0.377 105 Y C -1.803 174.063 175.900 -0.055 0.000 1.158 105 Y CA -1.469 56.609 58.100 -0.038 0.000 1.269 105 Y CB 0.322 38.762 38.460 -0.035 0.000 1.444 105 Y HN -0.333 nan 8.280 nan 0.000 0.497 106 V N 2.830 122.885 119.914 0.234 0.000 2.439 106 V HA 0.567 4.687 4.120 -0.000 0.000 0.282 106 V C -0.260 175.880 176.094 0.076 0.000 1.039 106 V CA -0.663 61.693 62.300 0.094 0.000 0.913 106 V CB 1.259 33.082 31.823 -0.001 0.000 0.983 106 V HN 0.750 nan 8.190 nan 0.000 0.460 107 K N 3.680 124.101 120.400 0.034 0.000 2.397 107 K HA 0.669 4.989 4.320 -0.000 0.000 0.253 107 K C -1.551 174.971 176.600 -0.130 0.000 0.932 107 K CA -0.584 55.669 56.287 -0.057 0.000 0.795 107 K CB 2.210 34.779 32.500 0.116 0.000 1.159 107 K HN 0.465 nan 8.250 nan 0.000 0.424 108 V N 6.042 125.793 119.914 -0.271 0.000 2.406 108 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 108 V C -0.093 175.987 176.094 -0.022 0.000 1.043 108 V CA -0.628 61.581 62.300 -0.151 0.000 0.915 108 V CB 0.948 32.660 31.823 -0.185 0.000 0.988 108 V HN 0.682 nan 8.190 nan 0.000 0.466 109 L N 3.670 124.899 121.223 0.010 0.000 2.331 109 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 109 L C 1.089 177.988 176.870 0.049 0.000 1.022 109 L CA -0.524 54.338 54.840 0.036 0.000 0.812 109 L CB 1.540 43.611 42.059 0.021 0.000 1.257 109 L HN 0.715 nan 8.230 nan 0.000 0.435 110 G N 1.566 110.399 108.800 0.054 0.000 3.636 110 G HA2 0.482 4.442 3.960 -0.000 0.000 0.260 110 G HA3 0.482 4.442 3.960 -0.000 0.000 0.260 110 G C -0.034 174.886 174.900 0.032 0.000 1.014 110 G CA -0.080 45.050 45.100 0.050 0.000 1.797 110 G HN 0.615 nan 8.290 nan 0.000 0.637 111 A N 0.483 123.318 122.820 0.025 0.000 2.304 111 A HA 0.950 5.270 4.320 -0.000 0.000 0.323 111 A C 0.839 178.431 177.584 0.013 0.000 1.195 111 A CA 0.274 52.321 52.037 0.016 0.000 0.826 111 A CB 0.828 19.834 19.000 0.011 0.000 1.184 111 A HN 2.005 nan 8.150 nan 0.000 0.496 112 G N 1.444 110.250 108.800 0.009 0.000 2.587 112 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.212 112 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.212 112 G C -0.489 174.413 174.900 0.003 0.000 1.327 112 G CA -0.075 45.028 45.100 0.005 0.000 0.898 112 G HN 1.014 nan 8.290 nan 0.000 0.551 113 Q N -1.599 118.199 119.800 -0.003 0.000 2.252 113 Q HA 0.723 5.063 4.340 -0.000 0.000 0.256 113 Q C -0.564 175.429 176.000 -0.011 0.000 1.020 113 Q CA -0.938 54.858 55.803 -0.011 0.000 0.913 113 Q CB 2.538 31.261 28.738 -0.025 0.000 1.286 113 Q HN 0.757 nan 8.270 nan 0.000 0.480 114 V N 1.351 121.254 119.914 -0.020 0.000 2.462 114 V HA 0.330 4.450 4.120 -0.000 0.000 0.288 114 V C -0.202 175.850 176.094 -0.071 0.000 1.020 114 V CA -0.618 61.673 62.300 -0.016 0.000 0.857 114 V CB 1.201 33.035 31.823 0.019 0.000 1.013 114 V HN 0.702 nan 8.190 nan 0.000 0.431 115 R N 2.028 122.414 120.500 -0.191 0.000 2.427 115 R HA 0.362 4.702 4.340 -0.000 0.000 0.262 115 R C -0.013 175.999 176.300 -0.480 0.000 0.943 115 R CA -0.087 55.810 56.100 -0.337 0.000 1.081 115 R CB 0.278 30.320 30.300 -0.430 0.000 1.166 115 R HN 0.682 nan 8.270 nan 0.000 0.534 116 H N 0.553 119.647 119.070 0.040 0.000 2.894 116 H HA 0.194 4.750 4.556 -0.000 0.000 0.368 116 H C -0.593 174.796 175.328 0.102 0.000 1.181 116 H CA -1.004 55.099 56.048 0.092 0.000 1.146 116 H CB 1.384 31.201 29.762 0.091 0.000 1.839 116 H HN 0.103 nan 8.280 nan 0.000 0.557 117 E N 2.056 122.426 120.200 0.283 0.000 2.152 117 E HA 0.464 4.814 4.350 -0.000 0.000 0.285 117 E C -0.535 176.196 176.600 0.218 0.000 1.043 117 E CA -0.327 56.180 56.400 0.179 0.000 0.839 117 E CB 0.996 30.770 29.700 0.124 0.000 1.069 117 E HN 0.221 nan 8.360 nan 0.000 0.399 118 L N 2.540 123.857 121.223 0.157 0.000 2.381 118 L HA 0.440 4.780 4.340 -0.000 0.000 0.268 118 L C -0.341 176.590 176.870 0.103 0.000 0.997 118 L CA -0.920 54.014 54.840 0.155 0.000 0.818 118 L CB 2.441 44.584 42.059 0.140 0.000 1.310 118 L HN 0.508 nan 8.230 nan 0.000 0.416 119 T N 3.888 118.505 114.554 0.105 0.000 2.893 119 T HA 0.522 4.872 4.350 -0.000 0.000 0.324 119 T C -0.286 174.473 174.700 0.099 0.000 1.082 119 T CA -0.315 61.828 62.100 0.072 0.000 0.983 119 T CB 0.288 69.191 68.868 0.057 0.000 1.005 119 T HN 0.244 nan 8.240 nan 0.000 0.475 120 L N 4.526 125.818 121.223 0.116 0.000 2.282 120 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 120 L C -0.200 176.848 176.870 0.297 0.000 1.033 120 L CA -0.822 54.146 54.840 0.213 0.000 0.807 120 L CB 1.340 43.601 42.059 0.337 0.000 1.209 120 L HN 0.490 nan 8.230 nan 0.000 0.423 121 I N 3.392 124.108 120.570 0.243 0.000 2.330 121 I HA 0.650 4.820 4.170 -0.000 0.000 0.289 121 I C 0.082 176.311 176.117 0.186 0.000 1.001 121 I CA -0.082 61.363 61.300 0.242 0.000 1.193 121 I CB 1.542 39.617 38.000 0.126 0.000 1.345 121 I HN 0.710 nan 8.210 nan 0.000 0.461 122 A N 4.626 127.567 122.820 0.202 0.000 2.583 122 A HA 0.464 4.784 4.320 -0.000 0.000 0.289 122 A C -0.060 177.455 177.584 -0.114 0.000 1.151 122 A CA -0.573 51.366 52.037 -0.162 0.000 0.695 122 A CB 1.343 19.915 19.000 -0.714 0.000 1.290 122 A HN 0.617 nan 8.150 nan 0.000 0.419 123 D N -0.208 120.096 120.400 -0.161 0.000 2.277 123 D HA 0.100 4.740 4.640 -0.000 0.000 0.208 123 D C -0.445 175.731 176.300 -0.206 0.000 0.962 123 D CA 1.672 55.596 54.000 -0.127 0.000 0.865 123 D CB 0.407 41.153 40.800 -0.090 0.000 0.939 123 D HN 0.575 nan 8.370 nan 0.000 0.510 124 D N -1.687 118.517 120.400 -0.328 0.000 2.663 124 D HA 0.321 4.961 4.640 -0.000 0.000 0.233 124 D C -1.760 174.285 176.300 -0.425 0.000 1.240 124 D CA -0.563 53.299 54.000 -0.230 0.000 0.774 124 D CB 1.104 41.765 40.800 -0.231 0.000 1.443 124 D HN -0.302 nan 8.370 nan 0.000 0.441 125 F N 0.411 120.353 119.950 -0.012 0.000 2.613 125 F HA 0.559 5.086 4.527 -0.000 0.000 0.314 125 F C 0.422 176.226 175.800 0.008 0.000 1.075 125 F CA -0.873 57.131 58.000 0.007 0.000 0.945 125 F CB 2.050 41.053 39.000 0.004 0.000 1.310 125 F HN 0.249 nan 8.300 nan 0.000 0.467 126 S N -0.353 115.473 115.700 0.209 0.000 2.654 126 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 126 S C 0.685 175.349 174.600 0.107 0.000 1.180 126 S CA -0.632 57.641 58.200 0.121 0.000 1.021 126 S CB 1.708 64.958 63.200 0.084 0.000 1.018 126 S HN 0.763 nan 8.310 nan 0.000 0.532 127 E N 1.758 121.998 120.200 0.067 0.000 2.035 127 E HA -0.183 4.167 4.350 -0.000 0.000 0.204 127 E C 2.187 178.814 176.600 0.045 0.000 1.025 127 E CA 1.605 58.032 56.400 0.045 0.000 0.835 127 E CB -0.992 28.727 29.700 0.031 0.000 0.764 127 E HN 0.918 nan 8.360 nan 0.000 0.457 128 G N 0.921 109.747 108.800 0.044 0.000 2.556 128 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 128 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 128 G C 1.652 176.584 174.900 0.053 0.000 1.156 128 G CA 1.548 46.672 45.100 0.040 0.000 0.766 128 G HN 0.415 nan 8.290 nan 0.000 0.583 129 A N 0.583 123.453 122.820 0.084 0.000 1.883 129 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 129 A C 2.459 180.099 177.584 0.092 0.000 1.186 129 A CA 1.929 54.037 52.037 0.119 0.000 0.624 129 A CB -0.474 18.651 19.000 0.209 0.000 0.822 129 A HN 0.400 nan 8.150 nan 0.000 0.444 130 R N -0.522 120.014 120.500 0.061 0.000 2.070 130 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 130 R C 2.264 178.553 176.300 -0.018 0.000 1.138 130 R CA 1.717 57.801 56.100 -0.027 0.000 0.936 130 R CB -0.477 29.787 30.300 -0.061 0.000 0.839 130 R HN 0.690 nan 8.270 nan 0.000 0.429 131 E N 0.621 120.820 120.200 -0.002 0.000 2.086 131 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 131 E C 2.000 178.602 176.600 0.003 0.000 1.012 131 E CA 1.596 57.995 56.400 -0.002 0.000 0.812 131 E CB -0.042 29.661 29.700 0.005 0.000 0.743 131 E HN 0.309 nan 8.360 nan 0.000 0.453 132 K N 0.355 120.763 120.400 0.014 0.000 2.002 132 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 132 K C 2.260 178.871 176.600 0.018 0.000 1.048 132 K CA 1.353 57.650 56.287 0.017 0.000 0.930 132 K CB -0.281 32.234 32.500 0.026 0.000 0.714 132 K HN -0.005 nan 8.250 nan 0.000 0.438 133 V N 2.125 122.054 119.914 0.024 0.000 2.469 133 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 133 V C 1.956 178.055 176.094 0.008 0.000 1.064 133 V CA 1.802 64.118 62.300 0.026 0.000 1.066 133 V CB -0.498 31.342 31.823 0.028 0.000 0.667 133 V HN 0.351 nan 8.190 nan 0.000 0.461 134 E N 0.216 120.410 120.200 -0.010 0.000 2.086 134 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 134 E C 2.363 178.961 176.600 -0.003 0.000 0.975 134 E CA 0.903 57.294 56.400 -0.015 0.000 0.813 134 E CB -0.490 29.192 29.700 -0.030 0.000 0.768 134 E HN 0.607 nan 8.360 nan 0.000 0.457 135 G N 1.274 110.073 108.800 -0.001 0.000 2.499 135 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.221 135 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.221 135 G C 1.252 176.155 174.900 0.005 0.000 1.109 135 G CA 0.770 45.871 45.100 0.001 0.000 0.749 135 G HN 0.294 nan 8.290 nan 0.000 0.568 136 A N -0.103 122.725 122.820 0.012 0.000 2.577 136 A HA 0.552 4.872 4.320 -0.000 0.000 0.280 136 A C 1.571 179.175 177.584 0.033 0.000 1.331 136 A CA 0.756 52.805 52.037 0.020 0.000 0.935 136 A CB -0.620 18.396 19.000 0.026 0.000 1.082 136 A HN 1.500 nan 8.150 nan 0.000 0.525 137 G N -0.886 107.927 108.800 0.021 0.000 2.314 137 G HA2 0.075 4.035 3.960 -0.000 0.000 0.292 137 G HA3 0.075 4.035 3.960 -0.000 0.000 0.292 137 G C 0.489 175.407 174.900 0.029 0.000 1.059 137 G CA 0.461 45.574 45.100 0.021 0.000 0.982 137 G HN 1.446 nan 8.290 nan 0.000 0.505 138 G N -1.184 107.630 108.800 0.023 0.000 2.714 138 G HA2 0.984 4.944 3.960 -0.000 0.000 0.292 138 G HA3 0.984 4.944 3.960 -0.000 0.000 0.292 138 G C -0.167 174.730 174.900 -0.005 0.000 1.308 138 G CA 0.369 45.484 45.100 0.026 0.000 0.964 138 G HN 1.614 nan 8.290 nan 0.000 0.484 139 S N -1.927 113.765 115.700 -0.013 0.000 2.599 139 S HA 0.757 5.226 4.470 -0.000 0.000 0.287 139 S C -1.419 173.123 174.600 -0.097 0.000 1.105 139 S CA -0.803 57.364 58.200 -0.055 0.000 0.899 139 S CB 2.138 65.314 63.200 -0.040 0.000 1.100 139 S HN 0.778 nan 8.310 nan 0.000 0.482 140 V N 1.636 121.427 119.914 -0.204 0.000 2.409 140 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 140 V C -0.700 175.185 176.094 -0.349 0.000 1.017 140 V CA -0.434 61.616 62.300 -0.416 0.000 0.841 140 V CB 1.346 32.651 31.823 -0.864 0.000 1.003 140 V HN 0.975 nan 8.190 nan 0.000 0.426 141 E N 3.925 124.037 120.200 -0.146 0.000 2.197 141 E HA 0.430 4.780 4.350 -0.000 0.000 0.281 141 E C -1.050 175.618 176.600 0.114 0.000 0.995 141 E CA -0.846 55.540 56.400 -0.022 0.000 0.808 141 E CB 2.206 31.927 29.700 0.034 0.000 1.093 141 E HN 0.333 nan 8.360 nan 0.000 0.394 142 L N 3.017 124.295 121.223 0.091 0.000 2.276 142 L HA 0.197 4.537 4.340 -0.000 0.000 0.286 142 L C 0.198 177.135 176.870 0.110 0.000 1.061 142 L CA 0.257 55.205 54.840 0.179 0.000 0.807 142 L CB 1.308 43.430 42.059 0.105 0.000 1.177 142 L HN 0.510 nan 8.230 nan 0.000 0.429 143 T N 2.788 117.406 114.554 0.108 0.000 2.680 143 T HA 0.002 4.352 4.350 -0.000 0.000 0.314 143 T C 0.993 175.712 174.700 0.032 0.000 1.045 143 T CA -0.272 61.862 62.100 0.057 0.000 1.025 143 T CB 0.324 69.215 68.868 0.038 0.000 1.000 143 T HN 0.576 nan 8.240 nan 0.000 0.535 144 D N 0.201 120.615 120.400 0.022 0.000 2.178 144 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 144 D C 2.078 178.381 176.300 0.005 0.000 0.974 144 D CA 0.679 54.687 54.000 0.014 0.000 0.841 144 D CB 0.010 40.818 40.800 0.013 0.000 0.953 144 D HN 0.313 nan 8.370 nan 0.000 0.478 145 L N 0.917 122.142 121.223 0.002 0.000 2.141 145 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 145 L C 2.292 179.137 176.870 -0.041 0.000 1.094 145 L CA 1.146 55.978 54.840 -0.012 0.000 0.763 145 L CB -0.345 41.712 42.059 -0.003 0.000 0.908 145 L HN 0.000 nan 8.230 nan 0.000 0.437 146 G N -0.747 108.033 108.800 -0.032 0.000 2.535 146 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 146 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 146 G C 0.920 175.806 174.900 -0.024 0.000 1.122 146 G CA 0.105 45.182 45.100 -0.038 0.000 0.769 146 G HN 0.500 nan 8.290 nan 0.000 0.549 147 E N 0.703 120.895 120.200 -0.013 0.000 2.441 147 E HA 0.040 4.389 4.350 -0.000 0.000 0.210 147 E C 0.012 176.602 176.600 -0.017 0.000 1.306 147 E CA 0.082 56.477 56.400 -0.009 0.000 1.307 147 E CB -0.047 29.652 29.700 -0.002 0.000 1.297 147 E HN 0.559 nan 8.360 nan 0.000 0.440 148 E N 1.255 121.435 120.200 -0.033 0.000 3.582 148 E HA 0.172 4.522 4.350 -0.000 0.000 0.217 148 E C -0.264 176.316 176.600 -0.034 0.000 1.092 148 E CA -0.165 56.214 56.400 -0.035 0.000 1.365 148 E CB 0.596 30.265 29.700 -0.052 0.000 1.278 148 E HN 0.011 nan 8.360 nan 0.000 0.439 149 R N 1.957 122.445 120.500 -0.020 0.000 2.564 149 R HA 0.307 4.647 4.340 -0.000 0.000 0.282 149 R C -0.496 175.800 176.300 -0.006 0.000 1.573 149 R CA -0.033 56.058 56.100 -0.014 0.000 1.588 149 R CB 0.904 31.199 30.300 -0.009 0.000 1.154 149 R HN 0.277 nan 8.270 nan 0.000 0.606 150 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 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