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 1yhq_1_L 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 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 S N 1.949 117.643 115.700 -0.009 0.000 2.669 2 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 2 S C 1.434 176.025 174.600 -0.015 0.000 1.225 2 S CA -0.828 57.367 58.200 -0.009 0.000 0.991 2 S CB 1.680 64.877 63.200 -0.005 0.000 0.987 2 S HN 0.795 nan 8.310 nan 0.000 0.552 3 K N 0.982 121.374 120.400 -0.014 0.000 2.009 3 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 3 K C 2.067 178.647 176.600 -0.032 0.000 1.049 3 K CA 1.538 57.812 56.287 -0.021 0.000 0.929 3 K CB -0.372 32.121 32.500 -0.012 0.000 0.714 3 K HN 0.641 nan 8.250 nan 0.000 0.440 4 K N 0.585 120.975 120.400 -0.016 0.000 2.059 4 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 4 K C 2.085 178.664 176.600 -0.034 0.000 1.050 4 K CA 1.886 58.165 56.287 -0.013 0.000 0.927 4 K CB -0.155 32.353 32.500 0.014 0.000 0.714 4 K HN -0.034 nan 8.250 nan 0.000 0.447 5 K N 1.227 121.612 120.400 -0.024 0.000 2.442 5 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 5 K C 1.270 177.844 176.600 -0.043 0.000 1.044 5 K CA 1.258 57.531 56.287 -0.024 0.000 0.948 5 K CB 0.078 32.570 32.500 -0.014 0.000 0.762 5 K HN 0.077 nan 8.250 nan 0.000 0.472 6 R N -0.707 119.756 120.500 -0.062 0.000 2.362 6 R HA 0.124 4.464 4.340 -0.000 0.000 0.227 6 R C 1.121 177.345 176.300 -0.127 0.000 0.905 6 R CA -0.077 55.980 56.100 -0.072 0.000 1.067 6 R CB 0.392 30.659 30.300 -0.054 0.000 1.078 6 R HN 0.149 nan 8.270 nan 0.000 0.516 7 Q N 0.593 120.265 119.800 -0.213 0.000 2.230 7 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 7 Q C 0.427 176.197 176.000 -0.384 0.000 0.963 7 Q CA 0.756 56.287 55.803 -0.452 0.000 0.866 7 Q CB 0.080 28.256 28.738 -0.936 0.000 0.931 7 Q HN 0.065 nan 8.270 nan 0.000 0.452 8 R N 0.621 121.018 120.500 -0.172 0.000 2.473 8 R HA 0.118 4.458 4.340 -0.000 0.000 0.315 8 R C 0.952 177.234 176.300 -0.030 0.000 0.972 8 R CA 1.078 57.155 56.100 -0.038 0.000 1.047 8 R CB -0.257 30.043 30.300 -0.002 0.000 0.932 8 R HN 0.501 nan 8.270 nan 0.000 0.411 9 G N 1.178 109.982 108.800 0.007 0.000 2.238 9 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 9 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 9 G C 0.839 175.741 174.900 0.004 0.000 0.996 9 G CA 0.371 45.474 45.100 0.004 0.000 0.632 9 G HN 0.591 nan 8.290 nan 0.000 0.503 10 S N 0.272 115.965 115.700 -0.011 0.000 2.489 10 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 10 S C 1.632 176.267 174.600 0.058 0.000 0.995 10 S CA 1.487 59.687 58.200 -0.000 0.000 0.934 10 S CB 0.174 63.342 63.200 -0.053 0.000 0.771 10 S HN 1.604 nan 8.310 nan 0.000 0.522 11 R N 0.111 120.676 120.500 0.109 0.000 1.242 11 R HA -0.260 4.080 4.340 -0.000 0.000 0.031 11 R C 1.208 177.607 176.300 0.165 0.000 0.958 11 R CA 2.484 58.651 56.100 0.111 0.000 1.982 11 R CB -2.609 27.717 30.300 0.043 0.000 0.179 11 R HN 0.663 nan 8.270 nan 0.000 0.729 12 T N -2.188 112.455 114.554 0.150 0.000 3.086 12 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 12 T C 0.393 175.225 174.700 0.220 0.000 1.074 12 T CA 0.535 62.723 62.100 0.147 0.000 0.988 12 T CB -0.327 68.601 68.868 0.100 0.000 0.988 12 T HN 0.610 nan 8.240 nan 0.000 0.530 13 H N 1.271 120.353 119.070 0.021 0.000 2.594 13 H HA -0.233 4.323 4.556 -0.000 0.000 0.316 13 H C 1.598 176.940 175.328 0.023 0.000 1.107 13 H CA 0.535 56.594 56.048 0.020 0.000 1.133 13 H CB -1.602 28.172 29.762 0.020 0.000 1.459 13 H HN 0.821 nan 8.280 nan 0.000 0.411 14 G N -1.391 107.470 108.800 0.101 0.000 2.179 14 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 14 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 14 G C 1.231 176.179 174.900 0.079 0.000 0.977 14 G CA 0.439 45.582 45.100 0.071 0.000 0.641 14 G HN 0.805 nan 8.290 nan 0.000 0.533 15 G N -0.041 108.815 108.800 0.094 0.000 2.848 15 G HA2 0.506 4.466 3.960 -0.000 0.000 0.208 15 G HA3 0.506 4.466 3.960 -0.000 0.000 0.208 15 G C 1.650 176.591 174.900 0.067 0.000 1.152 15 G CA 1.550 46.702 45.100 0.088 0.000 0.789 15 G HN 2.110 nan 8.290 nan 0.000 0.531 16 G N -0.232 108.604 108.800 0.060 0.000 2.498 16 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.245 16 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.245 16 G C 0.452 175.381 174.900 0.048 0.000 1.204 16 G CA 0.259 45.388 45.100 0.049 0.000 0.933 16 G HN 1.250 nan 8.290 nan 0.000 0.574 17 S N 0.756 116.479 115.700 0.038 0.000 2.561 17 S HA 0.114 4.584 4.470 -0.000 0.000 0.294 17 S C 1.731 176.361 174.600 0.050 0.000 1.294 17 S CA 1.012 59.244 58.200 0.053 0.000 1.055 17 S CB 0.246 63.459 63.200 0.023 0.000 0.819 17 S HN 1.768 nan 8.310 nan 0.000 0.503 18 H N 4.063 123.118 119.070 -0.026 0.000 2.567 18 H HA 0.127 4.683 4.556 -0.000 0.000 0.276 18 H C 0.863 176.155 175.328 -0.059 0.000 1.016 18 H CA 1.046 57.072 56.048 -0.036 0.000 1.186 18 H CB -0.067 29.681 29.762 -0.023 0.000 1.351 18 H HN 0.691 nan 8.280 nan 0.000 0.605 19 K N 0.137 120.277 120.400 -0.433 0.000 2.444 19 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 19 K C 1.187 177.604 176.600 -0.305 0.000 1.024 19 K CA -0.097 55.922 56.287 -0.447 0.000 1.077 19 K CB 0.448 32.771 32.500 -0.295 0.000 0.833 19 K HN 0.240 nan 8.250 nan 0.000 0.517 20 N N 1.561 120.086 118.700 -0.291 0.000 2.124 20 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 20 N C 0.409 175.468 175.510 -0.752 0.000 1.050 20 N CA 0.904 53.660 53.050 -0.490 0.000 0.848 20 N CB -0.066 38.196 38.487 -0.374 0.000 1.027 20 N HN 0.013 nan 8.380 nan 0.000 0.435 21 R N 2.075 122.305 120.500 -0.450 0.000 3.152 21 R HA 0.102 4.442 4.340 -0.000 0.000 0.209 21 R C 0.763 176.986 176.300 -0.128 0.000 1.649 21 R CA 0.228 56.196 56.100 -0.219 0.000 1.185 21 R CB 0.214 30.491 30.300 -0.038 0.000 1.258 21 R HN 0.245 nan 8.270 nan 0.000 0.656 22 R N -0.212 120.211 120.500 -0.129 0.000 2.188 22 R HA 0.350 4.690 4.340 -0.000 0.000 0.118 22 R C 1.127 177.426 176.300 -0.002 0.000 1.695 22 R CA -0.204 55.857 56.100 -0.066 0.000 1.482 22 R CB -0.122 30.126 30.300 -0.088 0.000 1.232 22 R HN 0.431 nan 8.270 nan 0.000 0.459 23 G N -0.709 108.097 108.800 0.011 0.000 2.641 23 G HA2 0.363 4.323 3.960 -0.000 0.000 0.239 23 G HA3 0.363 4.323 3.960 -0.000 0.000 0.239 23 G C 0.538 175.474 174.900 0.061 0.000 1.402 23 G CA 0.151 45.270 45.100 0.030 0.000 1.046 23 G HN 0.464 nan 8.290 nan 0.000 0.565 24 A N -0.893 121.956 122.820 0.048 0.000 2.131 24 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 24 A C 2.431 180.054 177.584 0.066 0.000 1.158 24 A CA 2.146 54.215 52.037 0.054 0.000 0.665 24 A CB -0.915 18.109 19.000 0.040 0.000 0.795 24 A HN 0.993 nan 8.150 nan 0.000 0.460 25 G N -1.298 107.539 108.800 0.062 0.000 2.422 25 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 25 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 25 G C 1.426 176.390 174.900 0.108 0.000 1.146 25 G CA 1.235 46.370 45.100 0.059 0.000 0.769 25 G HN 0.716 nan 8.290 nan 0.000 0.547 26 H N 0.779 119.850 119.070 0.002 0.000 2.545 26 H HA 0.130 4.686 4.556 -0.000 0.000 0.282 26 H C 2.107 177.447 175.328 0.020 0.000 1.020 26 H CA 0.714 56.765 56.048 0.005 0.000 1.243 26 H CB 0.101 29.861 29.762 -0.003 0.000 1.377 26 H HN 0.337 nan 8.280 nan 0.000 0.581 27 R N -1.397 119.122 120.500 0.032 0.000 2.508 27 R HA 0.235 4.575 4.340 -0.000 0.000 0.300 27 R C 0.882 177.216 176.300 0.057 0.000 0.970 27 R CA 0.383 56.474 56.100 -0.014 0.000 1.102 27 R CB 0.708 31.009 30.300 0.001 0.000 1.246 27 R HN 0.296 nan 8.270 nan 0.000 0.539 28 G N 1.274 110.128 108.800 0.090 0.000 2.198 28 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 28 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 28 G C 0.408 175.441 174.900 0.223 0.000 1.025 28 G CA 0.256 45.461 45.100 0.174 0.000 0.769 28 G HN 0.785 nan 8.290 nan 0.000 0.507 29 G N -1.970 106.899 108.800 0.116 0.000 2.497 29 G HA2 0.261 4.221 3.960 -0.000 0.000 0.686 29 G HA3 0.261 4.221 3.960 -0.000 0.000 0.686 29 G C -0.410 174.531 174.900 0.068 0.000 1.288 29 G CA -0.168 44.990 45.100 0.097 0.000 0.899 29 G HN 0.859 nan 8.290 nan 0.000 0.608 30 R N 0.493 121.023 120.500 0.050 0.000 2.410 30 R HA 0.569 4.909 4.340 -0.000 0.000 0.288 30 R C 1.388 177.707 176.300 0.032 0.000 1.051 30 R CA 0.738 56.860 56.100 0.036 0.000 1.021 30 R CB 1.066 31.383 30.300 0.028 0.000 1.032 30 R HN 2.296 nan 8.270 nan 0.000 0.481 31 G N 2.457 111.274 108.800 0.028 0.000 2.583 31 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.292 31 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.292 31 G C -0.076 174.846 174.900 0.037 0.000 1.203 31 G CA 0.325 45.442 45.100 0.028 0.000 0.987 31 G HN 0.684 nan 8.290 nan 0.000 0.554 32 D N 2.551 122.973 120.400 0.036 0.000 2.519 32 D HA 0.465 5.105 4.640 -0.000 0.000 0.238 32 D C 1.202 177.481 176.300 -0.036 0.000 1.192 32 D CA 0.795 54.816 54.000 0.036 0.000 0.835 32 D CB -0.332 40.502 40.800 0.056 0.000 0.975 32 D HN 0.822 nan 8.370 nan 0.000 0.490 33 A N -0.393 122.420 122.820 -0.011 0.000 2.511 33 A HA 0.420 4.740 4.320 -0.000 0.000 0.242 33 A C 1.572 179.087 177.584 -0.114 0.000 1.069 33 A CA 0.677 52.706 52.037 -0.012 0.000 0.763 33 A CB 0.202 19.238 19.000 0.059 0.000 1.001 33 A HN 0.397 nan 8.150 nan 0.000 0.498 34 G N 2.182 110.889 108.800 -0.156 0.000 2.159 34 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 34 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 34 G C 0.772 175.427 174.900 -0.408 0.000 0.977 34 G CA 0.828 45.683 45.100 -0.408 0.000 0.652 34 G HN 1.510 nan 8.290 nan 0.000 0.531 35 R N 0.963 121.217 120.500 -0.410 0.000 2.397 35 R HA 0.100 4.440 4.340 -0.000 0.000 0.213 35 R C 1.419 177.512 176.300 -0.345 0.000 1.102 35 R CA 1.959 57.637 56.100 -0.704 0.000 1.040 35 R CB -0.280 29.460 30.300 -0.932 0.000 0.844 35 R HN 0.497 nan 8.270 nan 0.000 0.478 36 D N -2.160 118.135 120.400 -0.176 0.000 2.525 36 D HA 0.123 4.762 4.640 -0.000 0.000 0.231 36 D C 0.404 176.686 176.300 -0.032 0.000 1.216 36 D CA -0.249 53.709 54.000 -0.069 0.000 0.813 36 D CB 0.324 41.080 40.800 -0.072 0.000 1.108 36 D HN -0.066 nan 8.370 nan 0.000 0.524 37 K N 0.562 120.948 120.400 -0.022 0.000 4.650 37 K HA 0.147 4.467 4.320 -0.000 0.000 0.256 37 K C 1.853 178.551 176.600 0.162 0.000 1.139 37 K CA 0.240 56.569 56.287 0.069 0.000 1.927 37 K CB -1.005 31.587 32.500 0.153 0.000 2.928 37 K HN 0.090 nan 8.250 nan 0.000 0.661 38 H N 1.367 120.498 119.070 0.102 0.000 2.521 38 H HA 0.098 4.654 4.556 -0.000 0.000 0.286 38 H C -0.270 175.143 175.328 0.141 0.000 1.034 38 H CA 0.946 57.072 56.048 0.131 0.000 1.278 38 H CB 0.159 29.971 29.762 0.085 0.000 1.386 38 H HN 0.345 nan 8.280 nan 0.000 0.567 39 E N 0.691 120.764 120.200 -0.211 0.000 3.157 39 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 39 E C 0.339 176.863 176.600 -0.127 0.000 0.982 39 E CA -0.453 55.870 56.400 -0.129 0.000 1.217 39 E CB -0.059 29.542 29.700 -0.166 0.000 1.123 39 E HN 0.444 nan 8.360 nan 0.000 0.457 40 F N -0.067 119.760 119.950 -0.205 0.000 2.293 40 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 40 F C 1.048 176.836 175.800 -0.020 0.000 1.086 40 F CA 0.291 58.185 58.000 -0.177 0.000 1.375 40 F CB -0.616 38.244 39.000 -0.233 0.000 1.045 40 F HN 0.023 nan 8.300 nan 0.000 0.516 41 H N 3.103 121.605 119.070 -0.948 0.000 3.231 41 H HA -0.083 4.473 4.556 -0.000 0.000 0.280 41 H C 0.555 175.775 175.328 -0.181 0.000 0.901 41 H CA 1.017 56.683 56.048 -0.637 0.000 1.414 41 H CB -0.614 28.803 29.762 -0.576 0.000 1.433 41 H HN 0.586 nan 8.280 nan 0.000 0.549 42 N N 0.691 119.394 118.700 0.004 0.000 2.878 42 N HA -0.211 4.529 4.740 -0.000 0.000 0.247 42 N C -0.639 174.833 175.510 -0.063 0.000 1.021 42 N CA 0.389 53.425 53.050 -0.024 0.000 0.873 42 N CB -0.982 37.459 38.487 -0.076 0.000 1.128 42 N HN 0.638 nan 8.380 nan 0.000 0.571 43 H N 0.959 120.027 119.070 -0.004 0.000 2.482 43 H HA 0.292 4.848 4.556 -0.000 0.000 0.344 43 H C 0.207 175.548 175.328 0.022 0.000 1.151 43 H CA -0.197 55.854 56.048 0.004 0.000 1.300 43 H CB 0.766 30.531 29.762 0.005 0.000 1.494 43 H HN 0.073 nan 8.280 nan 0.000 0.542 44 E N 3.777 124.054 120.200 0.128 0.000 2.392 44 E HA 0.061 4.411 4.350 -0.000 0.000 0.264 44 E C -1.901 174.756 176.600 0.095 0.000 1.024 44 E CA -1.633 54.816 56.400 0.083 0.000 0.903 44 E CB 0.288 30.019 29.700 0.051 0.000 0.963 44 E HN 0.492 nan 8.360 nan 0.000 0.432 45 P HA -0.027 nan 4.420 nan 0.000 0.269 45 P C -0.256 177.066 177.300 0.036 0.000 1.217 45 P CA 0.143 63.275 63.100 0.053 0.000 0.783 45 P CB 0.654 32.377 31.700 0.039 0.000 0.898 46 L N 0.420 121.654 121.223 0.019 0.000 2.464 46 L HA 0.576 4.916 4.340 -0.000 0.000 0.264 46 L C 1.252 178.128 176.870 0.008 0.000 1.199 46 L CA 0.582 55.427 54.840 0.008 0.000 0.818 46 L CB -0.118 41.937 42.059 -0.007 0.000 1.102 46 L HN 0.840 nan 8.230 nan 0.000 0.473 47 G N 0.984 109.789 108.800 0.008 0.000 2.357 47 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.643 47 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.643 47 G C -1.530 173.379 174.900 0.014 0.000 1.358 47 G CA -0.931 44.175 45.100 0.010 0.000 0.986 47 G HN 0.461 nan 8.290 nan 0.000 0.620 48 K N -0.628 119.782 120.400 0.016 0.000 2.139 48 K HA 0.823 5.143 4.320 -0.000 0.000 0.243 48 K C -0.277 176.340 176.600 0.027 0.000 0.983 48 K CA -0.530 55.770 56.287 0.022 0.000 0.890 48 K CB 1.864 34.379 32.500 0.025 0.000 1.090 48 K HN 0.809 nan 8.250 nan 0.000 0.445 49 S N 0.140 115.861 115.700 0.035 0.000 2.582 49 S HA 0.524 4.994 4.470 -0.000 0.000 0.287 49 S C -0.454 174.182 174.600 0.059 0.000 1.146 49 S CA 0.229 58.454 58.200 0.042 0.000 0.941 49 S CB 0.755 63.973 63.200 0.029 0.000 1.115 49 S HN 1.014 nan 8.310 nan 0.000 0.458 50 G N 3.303 112.161 108.800 0.097 0.000 2.645 50 G HA2 0.029 3.989 3.960 -0.000 0.000 0.246 50 G HA3 0.029 3.989 3.960 -0.000 0.000 0.246 50 G C -0.564 174.484 174.900 0.247 0.000 1.322 50 G CA 0.473 45.673 45.100 0.168 0.000 0.898 50 G HN 2.050 nan 8.290 nan 0.000 0.573 51 F N -2.347 117.604 119.950 0.002 0.000 2.745 51 F HA 0.888 5.415 4.527 -0.000 0.000 0.316 51 F C -0.703 175.098 175.800 0.002 0.000 1.155 51 F CA -1.419 56.582 58.000 0.002 0.000 0.937 51 F CB 1.376 40.377 39.000 0.002 0.000 1.361 51 F HN 0.602 nan 8.300 nan 0.000 0.472 52 K N 1.575 121.851 120.400 -0.207 0.000 2.371 52 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 52 K C -1.117 175.418 176.600 -0.108 0.000 0.934 52 K CA -1.016 55.090 56.287 -0.301 0.000 0.798 52 K CB 2.700 35.128 32.500 -0.120 0.000 1.204 52 K HN 0.613 nan 8.250 nan 0.000 0.427 53 R N 2.150 122.561 120.500 -0.150 0.000 2.459 53 R HA 0.275 4.615 4.340 -0.000 0.000 0.281 53 R C -2.196 174.113 176.300 0.015 0.000 1.050 53 R CA -1.837 54.285 56.100 0.037 0.000 1.055 53 R CB 0.336 30.657 30.300 0.036 0.000 1.045 53 R HN 0.408 nan 8.270 nan 0.000 0.495 54 P HA -0.063 nan 4.420 nan 0.000 0.265 54 P C -0.284 177.020 177.300 0.006 0.000 1.193 54 P CA 0.234 63.348 63.100 0.023 0.000 0.765 54 P CB 0.680 32.399 31.700 0.031 0.000 0.823 55 Q N 2.428 122.226 119.800 -0.004 0.000 2.217 55 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 55 Q C 1.406 177.402 176.000 -0.007 0.000 0.988 55 Q CA 1.761 57.557 55.803 -0.011 0.000 0.878 55 Q CB -0.346 28.384 28.738 -0.013 0.000 0.909 55 Q HN 0.628 nan 8.270 nan 0.000 0.424 56 K N -0.381 120.019 120.400 0.001 0.000 2.469 56 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 56 K C 0.626 177.231 176.600 0.009 0.000 1.028 56 K CA 0.147 56.436 56.287 0.003 0.000 1.170 56 K CB 0.726 33.228 32.500 0.004 0.000 0.874 56 K HN -0.060 nan 8.250 nan 0.000 0.507 57 V N 0.496 120.417 119.914 0.011 0.000 3.398 57 V HA 0.075 4.195 4.120 -0.000 0.000 0.298 57 V C 0.008 176.112 176.094 0.017 0.000 1.496 57 V CA -0.237 62.075 62.300 0.020 0.000 1.044 57 V CB 0.239 32.081 31.823 0.030 0.000 0.880 57 V HN 0.314 nan 8.190 nan 0.000 0.443 58 Q N 0.937 120.739 119.800 0.004 0.000 2.230 58 Q HA 0.511 4.851 4.340 -0.000 0.000 0.253 58 Q C -0.581 175.411 176.000 -0.013 0.000 0.919 58 Q CA -0.124 55.675 55.803 -0.007 0.000 0.908 58 Q CB 1.889 30.613 28.738 -0.024 0.000 1.245 58 Q HN 0.493 nan 8.270 nan 0.000 0.437 59 E N 1.452 121.643 120.200 -0.016 0.000 2.195 59 E HA 0.227 4.577 4.350 -0.000 0.000 0.271 59 E C -1.079 175.453 176.600 -0.113 0.000 0.923 59 E CA -0.488 55.887 56.400 -0.042 0.000 0.790 59 E CB 1.877 31.590 29.700 0.022 0.000 1.155 59 E HN 0.388 nan 8.360 nan 0.000 0.402 60 E N 2.226 122.322 120.200 -0.174 0.000 2.141 60 E HA 0.439 4.789 4.350 -0.000 0.000 0.259 60 E C -1.423 174.959 176.600 -0.364 0.000 0.883 60 E CA -0.651 55.625 56.400 -0.208 0.000 0.744 60 E CB 1.097 30.715 29.700 -0.137 0.000 1.150 60 E HN 0.576 nan 8.360 nan 0.000 0.420 61 A N 3.195 125.731 122.820 -0.472 0.000 2.327 61 A HA 0.653 4.973 4.320 -0.000 0.000 0.283 61 A C -0.172 177.229 177.584 -0.304 0.000 1.127 61 A CA -0.179 51.461 52.037 -0.663 0.000 0.810 61 A CB 1.060 19.627 19.000 -0.721 0.000 1.066 61 A HN 0.650 nan 8.150 nan 0.000 0.492 62 A N 2.333 125.013 122.820 -0.233 0.000 2.252 62 A HA 0.619 4.939 4.320 -0.000 0.000 0.309 62 A C 0.590 178.127 177.584 -0.078 0.000 1.285 62 A CA 0.183 52.148 52.037 -0.119 0.000 0.900 62 A CB -0.302 18.646 19.000 -0.087 0.000 1.157 62 A HN 1.359 nan 8.150 nan 0.000 0.536 63 T N 0.133 114.650 114.554 -0.061 0.000 2.950 63 T HA 0.790 5.140 4.350 -0.000 0.000 0.288 63 T C -0.288 174.393 174.700 -0.032 0.000 1.035 63 T CA -0.726 61.351 62.100 -0.040 0.000 1.028 63 T CB 1.356 70.207 68.868 -0.029 0.000 1.109 63 T HN 0.946 nan 8.240 nan 0.000 0.514 64 I N 0.279 120.834 120.570 -0.025 0.000 2.753 64 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 64 I C -1.756 174.359 176.117 -0.003 0.000 1.425 64 I CA -0.782 60.509 61.300 -0.016 0.000 1.039 64 I CB 2.125 40.115 38.000 -0.017 0.000 1.349 64 I HN 0.698 nan 8.210 nan 0.000 0.430 65 D N 5.942 126.344 120.400 0.003 0.000 2.264 65 D HA 0.185 4.824 4.640 -0.000 0.000 0.249 65 D C 1.393 177.707 176.300 0.023 0.000 1.070 65 D CA -0.156 53.852 54.000 0.015 0.000 0.912 65 D CB 2.426 43.232 40.800 0.011 0.000 1.193 65 D HN 0.482 nan 8.370 nan 0.000 0.427 66 V N 1.830 121.767 119.914 0.038 0.000 2.453 66 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 66 V C 2.288 178.399 176.094 0.028 0.000 1.068 66 V CA 1.818 64.146 62.300 0.046 0.000 1.070 66 V CB -0.749 31.108 31.823 0.056 0.000 0.664 66 V HN 0.599 nan 8.190 nan 0.000 0.461 67 R N 0.732 121.243 120.500 0.018 0.000 2.103 67 R HA -0.258 4.082 4.340 -0.000 0.000 0.242 67 R C 2.471 178.775 176.300 0.006 0.000 1.142 67 R CA 2.254 58.359 56.100 0.009 0.000 0.960 67 R CB -0.451 29.852 30.300 0.004 0.000 0.858 67 R HN 0.784 nan 8.270 nan 0.000 0.439 68 E N 0.309 120.512 120.200 0.004 0.000 2.047 68 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 68 E C 2.054 178.650 176.600 -0.007 0.000 0.987 68 E CA 1.437 57.835 56.400 -0.003 0.000 0.799 68 E CB -0.071 29.626 29.700 -0.005 0.000 0.752 68 E HN 0.458 nan 8.360 nan 0.000 0.449 69 I N 1.058 121.627 120.570 -0.000 0.000 2.127 69 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 69 I C 2.320 178.425 176.117 -0.021 0.000 1.075 69 I CA 1.665 62.960 61.300 -0.008 0.000 1.334 69 I CB -0.356 37.653 38.000 0.015 0.000 1.040 69 I HN 0.163 nan 8.210 nan 0.000 0.405 70 D N 0.841 121.249 120.400 0.012 0.000 2.144 70 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 70 D C 2.032 178.363 176.300 0.052 0.000 0.984 70 D CA 1.207 55.239 54.000 0.053 0.000 0.834 70 D CB 0.062 40.897 40.800 0.057 0.000 0.955 70 D HN 0.310 nan 8.370 nan 0.000 0.465 71 E N -0.637 119.573 120.200 0.017 0.000 2.338 71 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 71 E C 0.517 177.108 176.600 -0.014 0.000 1.007 71 E CA 0.467 56.875 56.400 0.014 0.000 0.849 71 E CB 0.069 29.771 29.700 0.002 0.000 0.774 71 E HN 0.361 nan 8.360 nan 0.000 0.506 72 N N 0.435 119.105 118.700 -0.049 0.000 2.282 72 N HA 0.014 4.754 4.740 -0.000 0.000 0.240 72 N C 1.483 176.895 175.510 -0.164 0.000 1.182 72 N CA 0.192 53.194 53.050 -0.080 0.000 0.874 72 N CB 1.185 39.639 38.487 -0.055 0.000 1.126 72 N HN 0.032 nan 8.380 nan 0.000 0.516 73 V N -0.269 119.476 119.914 -0.281 0.000 2.233 73 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 73 V C 2.709 178.473 176.094 -0.549 0.000 1.050 73 V CA 2.435 64.371 62.300 -0.607 0.000 1.010 73 V CB -1.819 29.317 31.823 -1.145 0.000 0.637 73 V HN 0.312 nan 8.190 nan 0.000 0.444 74 T N 0.026 114.346 114.554 -0.390 0.000 2.684 74 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 74 T C 1.981 176.640 174.700 -0.067 0.000 1.036 74 T CA 2.102 64.122 62.100 -0.133 0.000 1.148 74 T CB -0.946 67.893 68.868 -0.048 0.000 0.863 74 T HN 0.484 nan 8.240 nan 0.000 0.436 75 L N 0.297 121.473 121.223 -0.078 0.000 2.127 75 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 75 L C 1.806 178.653 176.870 -0.038 0.000 1.089 75 L CA 0.983 55.798 54.840 -0.043 0.000 0.757 75 L CB -0.845 41.189 42.059 -0.041 0.000 0.899 75 L HN 0.281 nan 8.230 nan 0.000 0.434 76 L N 0.753 121.937 121.223 -0.066 0.000 2.873 76 L HA 0.142 4.482 4.340 -0.000 0.000 0.236 76 L C 1.946 178.815 176.870 -0.002 0.000 1.375 76 L CA -0.493 54.322 54.840 -0.041 0.000 1.239 76 L CB -0.138 41.881 42.059 -0.065 0.000 1.603 76 L HN 0.114 nan 8.230 nan 0.000 0.430 77 A N 0.792 123.623 122.820 0.017 0.000 2.024 77 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 77 A C 2.073 179.687 177.584 0.049 0.000 1.164 77 A CA 1.517 53.585 52.037 0.052 0.000 0.643 77 A CB -0.154 18.869 19.000 0.039 0.000 0.806 77 A HN 0.545 nan 8.150 nan 0.000 0.451 78 A N -0.202 122.636 122.820 0.030 0.000 2.426 78 A HA 0.341 4.661 4.320 -0.000 0.000 0.247 78 A C -0.379 177.225 177.584 0.033 0.000 1.389 78 A CA 0.075 52.128 52.037 0.027 0.000 1.129 78 A CB -0.283 18.727 19.000 0.016 0.000 0.928 78 A HN 0.347 nan 8.150 nan 0.000 0.557 79 D N 0.588 121.020 120.400 0.052 0.000 2.613 79 D HA 0.178 4.818 4.640 -0.000 0.000 0.230 79 D C -1.491 174.871 176.300 0.103 0.000 1.365 79 D CA -0.397 53.640 54.000 0.062 0.000 0.976 79 D CB 0.912 41.740 40.800 0.047 0.000 1.415 79 D HN 0.189 nan 8.370 nan 0.000 0.589 80 D N 0.314 120.761 120.400 0.079 0.000 3.857 80 D HA -0.146 4.493 4.640 -0.000 0.000 0.083 80 D C -0.224 176.136 176.300 0.100 0.000 0.896 80 D CA 1.116 55.160 54.000 0.073 0.000 0.442 80 D CB 0.513 41.349 40.800 0.060 0.000 0.971 80 D HN 0.003 nan 8.370 nan 0.000 0.469 81 V N 1.938 121.859 119.914 0.011 0.000 2.315 81 V HA 0.569 4.689 4.120 -0.000 0.000 0.265 81 V C 0.768 176.766 176.094 -0.162 0.000 1.019 81 V CA -0.339 61.881 62.300 -0.133 0.000 0.824 81 V CB 0.848 32.575 31.823 -0.161 0.000 1.072 81 V HN 0.737 nan 8.190 nan 0.000 0.448 82 A N 3.487 126.228 122.820 -0.131 0.000 2.599 82 A HA 0.565 4.885 4.320 -0.000 0.000 0.257 82 A C 0.847 178.349 177.584 -0.136 0.000 1.641 82 A CA -0.231 51.747 52.037 -0.098 0.000 0.842 82 A CB 0.082 19.055 19.000 -0.045 0.000 1.599 82 A HN 0.829 nan 8.150 nan 0.000 0.585 90 R N 1.758 122.381 120.500 0.204 0.000 2.388 90 R HA 0.777 5.116 4.340 -0.000 0.000 0.314 90 R C -2.260 174.111 176.300 0.118 0.000 0.959 90 R CA -0.485 55.690 56.100 0.125 0.000 0.851 90 R CB 1.769 32.114 30.300 0.074 0.000 1.168 90 R HN 0.643 nan 8.270 nan 0.000 0.472 91 V N 4.051 124.029 119.914 0.106 0.000 2.588 91 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 91 V C -1.151 174.989 176.094 0.077 0.000 1.042 91 V CA -0.770 61.578 62.300 0.080 0.000 0.877 91 V CB 1.984 33.842 31.823 0.058 0.000 0.996 91 V HN 0.752 nan 8.190 nan 0.000 0.425 92 D N 4.872 125.308 120.400 0.061 0.000 2.380 92 D HA 0.209 4.849 4.640 -0.000 0.000 0.230 92 D C 1.122 177.447 176.300 0.042 0.000 1.154 92 D CA 0.026 54.060 54.000 0.058 0.000 0.859 92 D CB 1.812 42.639 40.800 0.045 0.000 1.045 92 D HN 0.365 nan 8.370 nan 0.000 0.495 93 V N 5.553 125.493 119.914 0.044 0.000 2.317 93 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 93 V C 2.466 178.562 176.094 0.003 0.000 1.065 93 V CA 1.767 64.077 62.300 0.016 0.000 1.049 93 V CB -0.519 31.297 31.823 -0.012 0.000 0.651 93 V HN 0.587 nan 8.190 nan 0.000 0.450 94 R N 0.307 120.811 120.500 0.005 0.000 2.139 94 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 94 R C 1.551 177.854 176.300 0.004 0.000 1.145 94 R CA 1.634 57.736 56.100 0.004 0.000 0.976 94 R CB -0.385 29.921 30.300 0.011 0.000 0.866 94 R HN 0.596 nan 8.270 nan 0.000 0.449 95 D N -0.378 120.028 120.400 0.010 0.000 2.319 95 D HA 0.017 4.657 4.640 -0.000 0.000 0.230 95 D C 1.055 177.357 176.300 0.004 0.000 1.094 95 D CA 0.439 54.444 54.000 0.008 0.000 0.856 95 D CB 0.754 41.562 40.800 0.014 0.000 0.915 95 D HN 0.090 nan 8.370 nan 0.000 0.517 96 V N -0.357 119.557 119.914 0.000 0.000 2.996 96 V HA 0.019 4.138 4.120 -0.000 0.000 0.235 96 V C 0.957 177.045 176.094 -0.010 0.000 1.205 96 V CA 0.118 62.415 62.300 -0.005 0.000 1.225 96 V CB 0.759 32.580 31.823 -0.004 0.000 0.995 96 V HN -0.107 nan 8.190 nan 0.000 0.484 97 V N 2.488 122.394 119.914 -0.012 0.000 2.529 97 V HA 0.089 4.209 4.120 -0.000 0.000 0.292 97 V C 0.457 176.540 176.094 -0.018 0.000 1.028 97 V CA -0.087 62.202 62.300 -0.018 0.000 1.074 97 V CB 0.109 31.918 31.823 -0.024 0.000 0.958 97 V HN 0.493 nan 8.190 nan 0.000 0.481 98 E N 3.117 123.305 120.200 -0.019 0.000 2.391 98 E HA 0.243 4.593 4.350 -0.000 0.000 0.255 98 E C 0.440 177.025 176.600 -0.025 0.000 1.187 98 E CA -0.248 56.141 56.400 -0.019 0.000 0.941 98 E CB 0.224 29.913 29.700 -0.018 0.000 1.010 98 E HN 0.777 nan 8.360 nan 0.000 0.458 99 E N -1.159 119.026 120.200 -0.024 0.000 2.722 99 E HA -0.298 4.052 4.350 -0.000 0.000 0.265 99 E C 0.168 176.747 176.600 -0.035 0.000 1.081 99 E CA 0.455 56.837 56.400 -0.030 0.000 0.781 99 E CB -1.537 28.142 29.700 -0.035 0.000 1.372 99 E HN 0.511 nan 8.360 nan 0.000 0.423 100 A N -0.088 122.715 122.820 -0.028 0.000 2.278 100 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 100 A C 1.348 178.919 177.584 -0.021 0.000 1.213 100 A CA 0.528 52.549 52.037 -0.027 0.000 0.840 100 A CB 0.249 19.238 19.000 -0.019 0.000 0.866 100 A HN 0.259 nan 8.150 nan 0.000 0.489 101 D N 0.606 120.993 120.400 -0.021 0.000 2.527 101 D HA -0.081 4.559 4.640 -0.000 0.000 0.249 101 D C 0.373 176.660 176.300 -0.021 0.000 1.029 101 D CA 0.882 54.872 54.000 -0.016 0.000 0.951 101 D CB -0.588 40.204 40.800 -0.013 0.000 1.093 101 D HN 0.586 nan 8.370 nan 0.000 0.464 102 D N 1.445 121.830 120.400 -0.026 0.000 2.490 102 D HA 0.162 4.802 4.640 -0.000 0.000 0.255 102 D C 0.034 176.305 176.300 -0.048 0.000 1.248 102 D CA 0.001 53.982 54.000 -0.031 0.000 0.887 102 D CB -0.131 40.652 40.800 -0.029 0.000 0.978 102 D HN -0.016 nan 8.370 nan 0.000 0.491 103 A N -0.056 122.731 122.820 -0.054 0.000 2.355 103 A HA 0.244 4.564 4.320 -0.000 0.000 0.324 103 A C 0.652 178.185 177.584 -0.084 0.000 1.117 103 A CA -0.741 51.241 52.037 -0.092 0.000 0.785 103 A CB 1.665 20.603 19.000 -0.103 0.000 1.254 103 A HN -0.051 nan 8.150 nan 0.000 0.453 104 D N -0.633 119.683 120.400 -0.141 0.000 2.234 104 D HA 0.067 4.707 4.640 -0.000 0.000 0.205 104 D C -0.537 175.798 176.300 0.058 0.000 0.962 104 D CA 1.808 55.770 54.000 -0.063 0.000 0.855 104 D CB 0.141 40.894 40.800 -0.079 0.000 0.951 104 D HN 0.585 nan 8.370 nan 0.000 0.500 105 Y N -3.413 116.868 120.300 -0.031 0.000 2.765 105 Y HA 0.373 4.923 4.550 -0.000 0.000 0.350 105 Y C -1.674 174.192 175.900 -0.058 0.000 1.196 105 Y CA -1.381 56.694 58.100 -0.041 0.000 1.119 105 Y CB 0.574 39.010 38.460 -0.040 0.000 1.368 105 Y HN -0.371 nan 8.280 nan 0.000 0.463 106 V N 2.788 122.831 119.914 0.215 0.000 2.394 106 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 106 V C -0.376 175.758 176.094 0.067 0.000 1.031 106 V CA -0.733 61.613 62.300 0.077 0.000 0.881 106 V CB 1.321 33.142 31.823 -0.004 0.000 0.982 106 V HN 0.745 nan 8.190 nan 0.000 0.451 107 K N 3.656 124.071 120.400 0.025 0.000 2.378 107 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 107 K C -1.567 174.952 176.600 -0.136 0.000 0.931 107 K CA -0.579 55.668 56.287 -0.067 0.000 0.794 107 K CB 2.245 34.806 32.500 0.103 0.000 1.181 107 K HN 0.455 nan 8.250 nan 0.000 0.425 108 V N 5.886 125.638 119.914 -0.270 0.000 2.407 108 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 108 V C 0.016 176.105 176.094 -0.008 0.000 1.037 108 V CA -0.702 61.521 62.300 -0.129 0.000 0.900 108 V CB 1.020 32.775 31.823 -0.113 0.000 0.983 108 V HN 0.686 nan 8.190 nan 0.000 0.459 109 L N 3.477 124.712 121.223 0.019 0.000 2.352 109 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 109 L C 1.125 178.028 176.870 0.056 0.000 1.034 109 L CA -0.519 54.345 54.840 0.040 0.000 0.806 109 L CB 1.357 43.430 42.059 0.022 0.000 1.244 109 L HN 0.726 nan 8.230 nan 0.000 0.447 110 G N 0.944 109.777 108.800 0.055 0.000 4.178 110 G HA2 0.491 4.451 3.960 -0.000 0.000 0.287 110 G HA3 0.491 4.451 3.960 -0.000 0.000 0.287 110 G C -0.046 174.873 174.900 0.032 0.000 1.293 110 G CA -0.093 45.038 45.100 0.051 0.000 1.393 110 G HN 0.611 nan 8.290 nan 0.000 0.623 111 A N 0.407 123.242 122.820 0.025 0.000 2.274 111 A HA 0.917 5.237 4.320 -0.000 0.000 0.309 111 A C 0.897 178.489 177.584 0.012 0.000 1.226 111 A CA 0.342 52.389 52.037 0.016 0.000 0.853 111 A CB 0.579 19.586 19.000 0.011 0.000 1.146 111 A HN 1.943 nan 8.150 nan 0.000 0.518 112 G N 1.569 110.374 108.800 0.008 0.000 2.548 112 G HA2 0.001 3.961 3.960 -0.000 0.000 0.208 112 G HA3 0.001 3.961 3.960 -0.000 0.000 0.208 112 G C -0.613 174.287 174.900 0.001 0.000 1.308 112 G CA -0.221 44.880 45.100 0.003 0.000 0.924 112 G HN 0.998 nan 8.290 nan 0.000 0.540 113 Q N -1.537 118.258 119.800 -0.007 0.000 2.297 113 Q HA 0.704 5.044 4.340 -0.000 0.000 0.269 113 Q C -0.620 175.368 176.000 -0.021 0.000 1.051 113 Q CA -0.989 54.804 55.803 -0.016 0.000 0.869 113 Q CB 2.723 31.444 28.738 -0.029 0.000 1.346 113 Q HN 0.693 nan 8.270 nan 0.000 0.457 114 V N 1.573 121.470 119.914 -0.029 0.000 2.409 114 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 114 V C -0.130 175.909 176.094 -0.092 0.000 1.017 114 V CA -0.630 61.651 62.300 -0.032 0.000 0.841 114 V CB 1.200 33.029 31.823 0.010 0.000 1.003 114 V HN 0.702 nan 8.190 nan 0.000 0.426 115 R N 2.639 122.999 120.500 -0.233 0.000 2.515 115 R HA 0.381 4.721 4.340 -0.000 0.000 0.294 115 R C -0.197 175.762 176.300 -0.568 0.000 1.021 115 R CA -0.145 55.727 56.100 -0.380 0.000 1.081 115 R CB 0.170 30.206 30.300 -0.440 0.000 1.263 115 R HN 0.709 nan 8.270 nan 0.000 0.557 116 H N 0.236 119.340 119.070 0.055 0.000 2.977 116 H HA 0.156 4.712 4.556 -0.000 0.000 0.350 116 H C -0.706 174.683 175.328 0.103 0.000 1.238 116 H CA -1.059 55.053 56.048 0.107 0.000 1.124 116 H CB 1.277 31.129 29.762 0.149 0.000 1.866 116 H HN 0.138 nan 8.280 nan 0.000 0.550 117 E N 2.198 122.560 120.200 0.270 0.000 2.089 117 E HA 0.473 4.823 4.350 -0.000 0.000 0.284 117 E C -0.549 176.172 176.600 0.203 0.000 1.023 117 E CA -0.378 56.121 56.400 0.165 0.000 0.819 117 E CB 0.904 30.667 29.700 0.105 0.000 1.076 117 E HN 0.227 nan 8.360 nan 0.000 0.396 118 L N 2.571 123.888 121.223 0.157 0.000 2.346 118 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 118 L C -0.229 176.699 176.870 0.097 0.000 1.007 118 L CA -0.978 53.955 54.840 0.155 0.000 0.818 118 L CB 2.242 44.385 42.059 0.140 0.000 1.284 118 L HN 0.481 nan 8.230 nan 0.000 0.424 119 T N 3.963 118.576 114.554 0.099 0.000 2.874 119 T HA 0.525 4.875 4.350 -0.000 0.000 0.321 119 T C -0.188 174.564 174.700 0.087 0.000 1.075 119 T CA -0.347 61.791 62.100 0.063 0.000 0.966 119 T CB 0.321 69.221 68.868 0.053 0.000 1.001 119 T HN 0.253 nan 8.240 nan 0.000 0.476 120 L N 4.154 125.433 121.223 0.093 0.000 2.309 120 L HA 0.611 4.951 4.340 -0.000 0.000 0.282 120 L C -0.161 176.861 176.870 0.253 0.000 1.036 120 L CA -0.896 54.055 54.840 0.184 0.000 0.806 120 L CB 1.399 43.636 42.059 0.296 0.000 1.220 120 L HN 0.488 nan 8.230 nan 0.000 0.429 121 I N 3.070 123.781 120.570 0.235 0.000 2.382 121 I HA 0.640 4.810 4.170 -0.000 0.000 0.285 121 I C -0.049 176.183 176.117 0.192 0.000 1.007 121 I CA -0.100 61.339 61.300 0.232 0.000 1.142 121 I CB 1.582 39.657 38.000 0.124 0.000 1.289 121 I HN 0.723 nan 8.210 nan 0.000 0.453 122 A N 4.557 127.508 122.820 0.220 0.000 2.564 122 A HA 0.489 4.809 4.320 -0.000 0.000 0.288 122 A C -0.113 177.407 177.584 -0.106 0.000 1.164 122 A CA -0.574 51.391 52.037 -0.120 0.000 0.712 122 A CB 1.326 19.963 19.000 -0.606 0.000 1.303 122 A HN 0.609 nan 8.150 nan 0.000 0.418 123 D N -0.189 120.117 120.400 -0.156 0.000 2.323 123 D HA 0.130 4.770 4.640 -0.000 0.000 0.209 123 D C -0.444 175.743 176.300 -0.190 0.000 0.973 123 D CA 1.595 55.529 54.000 -0.110 0.000 0.874 123 D CB 0.413 41.178 40.800 -0.060 0.000 0.930 123 D HN 0.576 nan 8.370 nan 0.000 0.521 124 D N -1.557 118.630 120.400 -0.356 0.000 2.685 124 D HA 0.291 4.931 4.640 -0.000 0.000 0.236 124 D C -1.835 174.143 176.300 -0.537 0.000 1.233 124 D CA -0.563 53.273 54.000 -0.272 0.000 0.760 124 D CB 0.915 41.568 40.800 -0.246 0.000 1.410 124 D HN -0.297 nan 8.370 nan 0.000 0.439 125 F N 0.502 120.448 119.950 -0.007 0.000 2.599 125 F HA 0.540 5.067 4.527 -0.000 0.000 0.311 125 F C 0.438 176.244 175.800 0.009 0.000 1.076 125 F CA -0.890 57.115 58.000 0.009 0.000 0.937 125 F CB 2.130 41.134 39.000 0.007 0.000 1.282 125 F HN 0.247 nan 8.300 nan 0.000 0.460 126 S N -0.160 115.655 115.700 0.192 0.000 2.586 126 S HA 0.219 4.689 4.470 -0.000 0.000 0.274 126 S C 0.928 175.595 174.600 0.111 0.000 1.281 126 S CA -0.535 57.734 58.200 0.115 0.000 1.035 126 S CB 1.527 64.775 63.200 0.079 0.000 0.962 126 S HN 0.868 nan 8.310 nan 0.000 0.512 127 E N 2.429 122.673 120.200 0.072 0.000 2.147 127 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 127 E C 1.868 178.495 176.600 0.044 0.000 1.005 127 E CA 1.655 58.084 56.400 0.049 0.000 0.810 127 E CB -0.900 28.820 29.700 0.033 0.000 0.736 127 E HN 0.938 nan 8.360 nan 0.000 0.460 128 G N 0.354 109.183 108.800 0.048 0.000 2.408 128 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 128 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 128 G C 1.636 176.567 174.900 0.052 0.000 1.150 128 G CA 0.842 45.966 45.100 0.041 0.000 0.776 128 G HN 0.415 nan 8.290 nan 0.000 0.542 129 A N 0.567 123.438 122.820 0.084 0.000 1.933 129 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 129 A C 2.381 180.012 177.584 0.079 0.000 1.175 129 A CA 1.646 53.751 52.037 0.114 0.000 0.628 129 A CB -0.367 18.758 19.000 0.208 0.000 0.814 129 A HN 0.341 nan 8.150 nan 0.000 0.444 130 R N -0.479 120.049 120.500 0.047 0.000 2.061 130 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 130 R C 2.208 178.492 176.300 -0.026 0.000 1.140 130 R CA 1.622 57.697 56.100 -0.042 0.000 0.940 130 R CB -0.354 29.910 30.300 -0.060 0.000 0.839 130 R HN 0.667 nan 8.270 nan 0.000 0.429 131 E N 0.350 120.547 120.200 -0.005 0.000 2.114 131 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 131 E C 1.926 178.525 176.600 -0.002 0.000 1.008 131 E CA 1.619 58.016 56.400 -0.004 0.000 0.810 131 E CB 0.005 29.707 29.700 0.004 0.000 0.739 131 E HN 0.323 nan 8.360 nan 0.000 0.456 132 K N 0.197 120.602 120.400 0.008 0.000 2.062 132 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 132 K C 2.239 178.844 176.600 0.009 0.000 1.051 132 K CA 0.946 57.239 56.287 0.010 0.000 0.941 132 K CB -0.003 32.508 32.500 0.019 0.000 0.719 132 K HN -0.018 nan 8.250 nan 0.000 0.440 133 V N 2.217 122.136 119.914 0.009 0.000 2.358 133 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 133 V C 1.872 177.963 176.094 -0.006 0.000 1.047 133 V CA 1.780 64.085 62.300 0.008 0.000 1.035 133 V CB -0.421 31.398 31.823 -0.005 0.000 0.658 133 V HN 0.331 nan 8.190 nan 0.000 0.452 134 E N 0.301 120.487 120.200 -0.024 0.000 2.216 134 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 134 E C 2.308 178.901 176.600 -0.011 0.000 0.988 134 E CA 0.892 57.277 56.400 -0.025 0.000 0.834 134 E CB -0.360 29.317 29.700 -0.038 0.000 0.772 134 E HN 0.636 nan 8.360 nan 0.000 0.479 135 G N 1.467 110.263 108.800 -0.007 0.000 2.422 135 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 135 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 135 G C 1.377 176.278 174.900 0.001 0.000 1.140 135 G CA 0.609 45.707 45.100 -0.003 0.000 0.775 135 G HN 0.294 nan 8.290 nan 0.000 0.545 136 A N 0.113 122.937 122.820 0.007 0.000 2.476 136 A HA 0.526 4.846 4.320 -0.000 0.000 0.263 136 A C 1.606 179.205 177.584 0.025 0.000 1.342 136 A CA 0.794 52.840 52.037 0.015 0.000 0.926 136 A CB -0.801 18.210 19.000 0.020 0.000 1.019 136 A HN 1.521 nan 8.150 nan 0.000 0.515 137 G N -1.042 107.766 108.800 0.014 0.000 2.314 137 G HA2 0.059 4.019 3.960 -0.000 0.000 0.292 137 G HA3 0.059 4.019 3.960 -0.000 0.000 0.292 137 G C 0.506 175.418 174.900 0.020 0.000 1.059 137 G CA 0.482 45.590 45.100 0.014 0.000 0.982 137 G HN 1.400 nan 8.290 nan 0.000 0.505 138 G N -1.134 107.674 108.800 0.014 0.000 3.013 138 G HA2 0.988 4.948 3.960 -0.000 0.000 0.278 138 G HA3 0.988 4.948 3.960 -0.000 0.000 0.278 138 G C -0.103 174.788 174.900 -0.014 0.000 1.353 138 G CA 0.363 45.473 45.100 0.017 0.000 1.043 138 G HN 1.647 nan 8.290 nan 0.000 0.523 139 S N -2.065 113.621 115.700 -0.023 0.000 2.599 139 S HA 0.736 5.206 4.470 -0.000 0.000 0.287 139 S C -1.429 173.102 174.600 -0.116 0.000 1.105 139 S CA -0.760 57.402 58.200 -0.063 0.000 0.899 139 S CB 2.091 65.266 63.200 -0.042 0.000 1.100 139 S HN 0.738 nan 8.310 nan 0.000 0.482 140 V N 1.647 121.432 119.914 -0.215 0.000 2.407 140 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 140 V C -0.732 175.175 176.094 -0.312 0.000 1.018 140 V CA -0.423 61.616 62.300 -0.436 0.000 0.842 140 V CB 1.413 32.720 31.823 -0.860 0.000 0.996 140 V HN 0.978 nan 8.190 nan 0.000 0.426 141 E N 4.192 124.314 120.200 -0.130 0.000 2.113 141 E HA 0.370 4.720 4.350 -0.000 0.000 0.273 141 E C -1.031 175.663 176.600 0.158 0.000 0.924 141 E CA -0.887 55.517 56.400 0.007 0.000 0.764 141 E CB 2.215 31.941 29.700 0.042 0.000 1.104 141 E HN 0.365 nan 8.360 nan 0.000 0.406 142 L N 3.627 124.931 121.223 0.136 0.000 2.313 142 L HA 0.152 4.492 4.340 -0.000 0.000 0.282 142 L C 0.163 177.104 176.870 0.118 0.000 1.092 142 L CA 0.356 55.323 54.840 0.212 0.000 0.831 142 L CB 0.826 42.973 42.059 0.146 0.000 1.159 142 L HN 0.466 nan 8.230 nan 0.000 0.442 143 T N 3.469 118.088 114.554 0.108 0.000 2.724 143 T HA -0.035 4.315 4.350 -0.000 0.000 0.324 143 T C 1.019 175.741 174.700 0.037 0.000 1.071 143 T CA -0.172 61.964 62.100 0.060 0.000 1.061 143 T CB 0.301 69.194 68.868 0.042 0.000 0.990 143 T HN 0.584 nan 8.240 nan 0.000 0.543 144 D N 0.175 120.590 120.400 0.026 0.000 2.117 144 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 144 D C 2.146 178.451 176.300 0.008 0.000 0.987 144 D CA 0.755 54.765 54.000 0.017 0.000 0.829 144 D CB -0.122 40.687 40.800 0.015 0.000 0.961 144 D HN 0.367 nan 8.370 nan 0.000 0.460 145 L N 0.981 122.208 121.223 0.007 0.000 2.042 145 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 145 L C 2.219 179.072 176.870 -0.029 0.000 1.076 145 L CA 1.677 56.515 54.840 -0.003 0.000 0.749 145 L CB -0.537 41.527 42.059 0.009 0.000 0.893 145 L HN 0.016 nan 8.230 nan 0.000 0.432 146 G N -0.600 108.185 108.800 -0.024 0.000 2.564 146 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 146 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 146 G C 0.740 175.626 174.900 -0.023 0.000 1.124 146 G CA 0.211 45.290 45.100 -0.036 0.000 0.764 146 G HN 0.559 nan 8.290 nan 0.000 0.550 147 E N 0.574 120.766 120.200 -0.013 0.000 2.515 147 E HA 0.138 4.487 4.350 -0.000 0.000 0.315 147 E C 0.094 176.683 176.600 -0.019 0.000 1.523 147 E CA -0.002 56.393 56.400 -0.008 0.000 1.704 147 E CB 0.044 29.744 29.700 -0.000 0.000 1.395 147 E HN 0.548 nan 8.360 nan 0.000 0.490 148 E N 0.842 121.021 120.200 -0.036 0.000 2.876 148 E HA 0.118 4.468 4.350 -0.000 0.000 0.208 148 E C -0.064 176.512 176.600 -0.040 0.000 0.981 148 E CA -0.130 56.246 56.400 -0.039 0.000 1.174 148 E CB 0.790 30.453 29.700 -0.061 0.000 1.047 148 E HN 0.021 nan 8.360 nan 0.000 0.477 149 R N 2.136 122.619 120.500 -0.029 0.000 2.471 149 R HA 0.303 4.643 4.340 -0.000 0.000 0.292 149 R C -0.349 175.945 176.300 -0.010 0.000 1.192 149 R CA 0.152 56.240 56.100 -0.021 0.000 1.257 149 R CB 0.596 30.887 30.300 -0.016 0.000 1.130 149 R HN 0.142 nan 8.270 nan 0.000 0.558 150 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 150 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481