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 3cxc_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 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 S N 1.839 117.535 115.700 -0.006 0.000 2.745 2 S HA 0.588 5.058 4.470 -0.000 0.000 0.292 2 S C 1.348 175.941 174.600 -0.011 0.000 1.133 2 S CA -0.834 57.362 58.200 -0.006 0.000 0.998 2 S CB 1.907 65.106 63.200 -0.002 0.000 1.087 2 S HN 0.744 nan 8.310 nan 0.000 0.551 3 K N 0.835 121.229 120.400 -0.010 0.000 2.009 3 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 3 K C 2.036 178.623 176.600 -0.022 0.000 1.049 3 K CA 1.514 57.791 56.287 -0.016 0.000 0.929 3 K CB -0.380 32.114 32.500 -0.009 0.000 0.714 3 K HN 0.631 nan 8.250 nan 0.000 0.440 4 K N 0.551 120.948 120.400 -0.005 0.000 2.044 4 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 4 K C 2.152 178.744 176.600 -0.014 0.000 1.049 4 K CA 1.757 58.047 56.287 0.005 0.000 0.927 4 K CB -0.145 32.370 32.500 0.026 0.000 0.713 4 K HN -0.035 nan 8.250 nan 0.000 0.443 5 K N 1.342 121.735 120.400 -0.011 0.000 2.152 5 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 5 K C 1.668 178.248 176.600 -0.034 0.000 1.048 5 K CA 1.441 57.720 56.287 -0.014 0.000 0.933 5 K CB -0.012 32.483 32.500 -0.008 0.000 0.721 5 K HN 0.051 nan 8.250 nan 0.000 0.447 6 R N -0.144 120.327 120.500 -0.048 0.000 2.307 6 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 6 R C 1.668 177.901 176.300 -0.110 0.000 1.000 6 R CA 0.311 56.374 56.100 -0.061 0.000 1.023 6 R CB 0.111 30.381 30.300 -0.049 0.000 0.908 6 R HN 0.252 nan 8.270 nan 0.000 0.473 7 Q N 0.568 120.263 119.800 -0.175 0.000 2.226 7 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 7 Q C 0.416 176.205 176.000 -0.353 0.000 0.975 7 Q CA 0.845 56.414 55.803 -0.390 0.000 0.866 7 Q CB -0.059 28.263 28.738 -0.693 0.000 0.915 7 Q HN 0.073 nan 8.270 nan 0.000 0.440 8 R N 0.724 121.135 120.500 -0.147 0.000 2.507 8 R HA 0.097 4.436 4.340 -0.000 0.000 0.341 8 R C 0.907 177.186 176.300 -0.035 0.000 0.960 8 R CA 1.042 57.120 56.100 -0.037 0.000 1.032 8 R CB -0.595 29.707 30.300 0.003 0.000 0.933 8 R HN 0.522 nan 8.270 nan 0.000 0.418 9 G N 1.030 109.825 108.800 -0.008 0.000 2.229 9 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.189 9 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.189 9 G C 0.700 175.593 174.900 -0.011 0.000 1.000 9 G CA 0.233 45.330 45.100 -0.005 0.000 0.663 9 G HN 0.564 nan 8.290 nan 0.000 0.493 10 S N 0.124 115.804 115.700 -0.033 0.000 2.528 10 S HA 0.276 4.746 4.470 -0.000 0.000 0.219 10 S C 1.562 176.184 174.600 0.037 0.000 0.985 10 S CA 1.323 59.508 58.200 -0.024 0.000 0.914 10 S CB 0.348 63.495 63.200 -0.088 0.000 0.776 10 S HN 1.542 nan 8.310 nan 0.000 0.526 11 R N 0.531 121.082 120.500 0.084 0.000 1.200 11 R HA -0.301 4.039 4.340 -0.000 0.000 0.019 11 R C 1.389 177.793 176.300 0.174 0.000 0.961 11 R CA 2.702 58.865 56.100 0.105 0.000 1.980 11 R CB -2.694 27.632 30.300 0.044 0.000 0.141 11 R HN 0.621 nan 8.270 nan 0.000 0.730 12 T N -1.913 112.724 114.554 0.139 0.000 3.113 12 T HA 0.082 4.432 4.350 -0.000 0.000 0.256 12 T C 0.563 175.392 174.700 0.215 0.000 1.131 12 T CA 0.907 63.093 62.100 0.145 0.000 1.074 12 T CB -0.411 68.514 68.868 0.095 0.000 0.944 12 T HN 0.639 nan 8.240 nan 0.000 0.516 13 H N 1.090 120.170 119.070 0.017 0.000 2.655 13 H HA -0.197 4.359 4.556 -0.000 0.000 0.313 13 H C 1.454 176.793 175.328 0.019 0.000 1.141 13 H CA 0.462 56.519 56.048 0.016 0.000 1.138 13 H CB -1.671 28.101 29.762 0.017 0.000 1.446 13 H HN 0.822 nan 8.280 nan 0.000 0.415 14 G N -1.155 107.693 108.800 0.080 0.000 2.153 14 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.252 14 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.252 14 G C 1.049 175.991 174.900 0.069 0.000 0.994 14 G CA 0.503 45.637 45.100 0.057 0.000 0.698 14 G HN 0.854 nan 8.290 nan 0.000 0.521 15 G N -0.535 108.314 108.800 0.081 0.000 3.189 15 G HA2 0.567 4.527 3.960 -0.000 0.000 0.225 15 G HA3 0.567 4.527 3.960 -0.000 0.000 0.225 15 G C 1.493 176.421 174.900 0.047 0.000 1.159 15 G CA 1.410 46.553 45.100 0.070 0.000 0.763 15 G HN 1.972 nan 8.290 nan 0.000 0.549 16 G N 0.239 109.067 108.800 0.046 0.000 2.528 16 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.262 16 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.262 16 G C 0.543 175.464 174.900 0.036 0.000 1.200 16 G CA 0.206 45.327 45.100 0.036 0.000 0.951 16 G HN 1.271 nan 8.290 nan 0.000 0.566 17 S N 0.851 116.565 115.700 0.024 0.000 2.558 17 S HA 0.106 4.576 4.470 -0.000 0.000 0.291 17 S C 1.737 176.351 174.600 0.023 0.000 1.306 17 S CA 0.998 59.220 58.200 0.037 0.000 1.056 17 S CB 0.238 63.440 63.200 0.004 0.000 0.836 17 S HN 1.708 nan 8.310 nan 0.000 0.504 18 H N 3.949 123.001 119.070 -0.029 0.000 2.567 18 H HA 0.134 4.690 4.556 -0.000 0.000 0.276 18 H C 0.921 176.214 175.328 -0.058 0.000 1.016 18 H CA 1.049 57.075 56.048 -0.036 0.000 1.186 18 H CB -0.050 29.699 29.762 -0.022 0.000 1.351 18 H HN 0.668 nan 8.280 nan 0.000 0.605 19 K N 0.124 120.237 120.400 -0.478 0.000 2.404 19 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 19 K C 1.043 177.459 176.600 -0.307 0.000 1.023 19 K CA -0.139 55.864 56.287 -0.474 0.000 1.094 19 K CB 0.439 32.755 32.500 -0.308 0.000 0.841 19 K HN 0.262 nan 8.250 nan 0.000 0.523 20 N N 1.237 119.760 118.700 -0.295 0.000 2.244 20 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 20 N C 0.281 175.369 175.510 -0.704 0.000 1.047 20 N CA 0.757 53.526 53.050 -0.468 0.000 0.870 20 N CB -0.012 38.241 38.487 -0.390 0.000 1.041 20 N HN -0.008 nan 8.380 nan 0.000 0.448 21 R N 2.098 122.323 120.500 -0.459 0.000 3.152 21 R HA 0.087 4.427 4.340 -0.000 0.000 0.209 21 R C 0.675 176.890 176.300 -0.143 0.000 1.649 21 R CA 0.283 56.228 56.100 -0.259 0.000 1.185 21 R CB 0.141 30.394 30.300 -0.078 0.000 1.258 21 R HN 0.237 nan 8.270 nan 0.000 0.656 22 R N -0.149 120.272 120.500 -0.133 0.000 2.188 22 R HA 0.343 4.683 4.340 -0.000 0.000 0.118 22 R C 1.142 177.441 176.300 -0.002 0.000 1.695 22 R CA -0.197 55.865 56.100 -0.064 0.000 1.482 22 R CB -0.162 30.090 30.300 -0.080 0.000 1.232 22 R HN 0.428 nan 8.270 nan 0.000 0.459 23 G N -0.677 108.129 108.800 0.010 0.000 2.543 23 G HA2 0.352 4.312 3.960 -0.000 0.000 0.267 23 G HA3 0.352 4.312 3.960 -0.000 0.000 0.267 23 G C 0.529 175.464 174.900 0.058 0.000 1.406 23 G CA 0.113 45.230 45.100 0.028 0.000 1.048 23 G HN 0.481 nan 8.290 nan 0.000 0.548 24 A N -0.987 121.860 122.820 0.045 0.000 2.186 24 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 24 A C 2.428 180.047 177.584 0.058 0.000 1.159 24 A CA 2.063 54.130 52.037 0.050 0.000 0.680 24 A CB -0.853 18.169 19.000 0.037 0.000 0.787 24 A HN 0.997 nan 8.150 nan 0.000 0.467 25 G N -1.297 107.537 108.800 0.056 0.000 2.432 25 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 25 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 25 G C 1.419 176.373 174.900 0.090 0.000 1.135 25 G CA 1.251 46.380 45.100 0.048 0.000 0.767 25 G HN 0.741 nan 8.290 nan 0.000 0.550 26 H N 0.612 119.676 119.070 -0.008 0.000 2.546 26 H HA 0.168 4.724 4.556 -0.000 0.000 0.277 26 H C 2.241 177.574 175.328 0.008 0.000 1.004 26 H CA 0.690 56.733 56.048 -0.007 0.000 1.231 26 H CB 0.101 29.856 29.762 -0.011 0.000 1.382 26 H HN 0.310 nan 8.280 nan 0.000 0.580 27 R N -1.000 119.498 120.500 -0.003 0.000 2.437 27 R HA 0.221 4.561 4.340 -0.000 0.000 0.257 27 R C 0.715 177.033 176.300 0.031 0.000 0.927 27 R CA 0.401 56.474 56.100 -0.044 0.000 1.078 27 R CB 0.690 30.982 30.300 -0.012 0.000 1.161 27 R HN 0.325 nan 8.270 nan 0.000 0.529 28 G N 1.463 110.296 108.800 0.055 0.000 2.295 28 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.287 28 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.287 28 G C 0.348 175.372 174.900 0.207 0.000 1.055 28 G CA 0.270 45.443 45.100 0.121 0.000 0.922 28 G HN 0.739 nan 8.290 nan 0.000 0.503 29 G N -1.887 106.979 108.800 0.109 0.000 2.576 29 G HA2 0.300 4.260 3.960 -0.000 0.000 0.686 29 G HA3 0.300 4.260 3.960 -0.000 0.000 0.686 29 G C -0.478 174.460 174.900 0.063 0.000 1.242 29 G CA 0.007 45.166 45.100 0.098 0.000 0.819 29 G HN 0.956 nan 8.290 nan 0.000 0.655 30 R N 0.933 121.461 120.500 0.047 0.000 2.298 30 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 30 R C 1.516 177.835 176.300 0.032 0.000 1.068 30 R CA 2.105 58.226 56.100 0.034 0.000 0.957 30 R CB 0.617 30.934 30.300 0.028 0.000 1.003 30 R HN 2.476 nan 8.270 nan 0.000 0.454 31 G N 3.112 111.930 108.800 0.029 0.000 2.583 31 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.292 31 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.292 31 G C -0.004 174.921 174.900 0.042 0.000 1.203 31 G CA 0.284 45.403 45.100 0.031 0.000 0.987 31 G HN 0.646 nan 8.290 nan 0.000 0.554 32 D N 2.423 122.852 120.400 0.048 0.000 2.346 32 D HA 0.437 5.077 4.640 -0.000 0.000 0.248 32 D C 1.438 177.736 176.300 -0.004 0.000 1.173 32 D CA 0.969 55.011 54.000 0.068 0.000 0.878 32 D CB -0.583 40.276 40.800 0.098 0.000 0.919 32 D HN 0.883 nan 8.370 nan 0.000 0.513 33 A N -0.343 122.477 122.820 -0.001 0.000 2.561 33 A HA 0.374 4.694 4.320 -0.000 0.000 0.234 33 A C 1.650 179.160 177.584 -0.124 0.000 1.055 33 A CA 0.711 52.738 52.037 -0.017 0.000 0.756 33 A CB 0.023 19.050 19.000 0.045 0.000 0.986 33 A HN 0.402 nan 8.150 nan 0.000 0.505 34 G N 2.007 110.700 108.800 -0.177 0.000 2.155 34 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 34 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 34 G C 0.787 175.421 174.900 -0.444 0.000 0.983 34 G CA 1.070 45.902 45.100 -0.448 0.000 0.676 34 G HN 1.575 nan 8.290 nan 0.000 0.528 35 R N 0.722 120.993 120.500 -0.382 0.000 2.303 35 R HA 0.050 4.390 4.340 -0.000 0.000 0.225 35 R C 1.541 177.617 176.300 -0.374 0.000 1.114 35 R CA 2.060 57.776 56.100 -0.640 0.000 1.007 35 R CB -0.310 29.577 30.300 -0.687 0.000 0.861 35 R HN 0.491 nan 8.270 nan 0.000 0.471 36 D N -1.488 118.790 120.400 -0.203 0.000 2.469 36 D HA 0.111 4.751 4.640 -0.000 0.000 0.213 36 D C 0.608 176.886 176.300 -0.036 0.000 1.135 36 D CA -0.182 53.763 54.000 -0.092 0.000 0.834 36 D CB 0.320 41.072 40.800 -0.081 0.000 1.009 36 D HN 0.034 nan 8.370 nan 0.000 0.507 37 K N 0.529 120.897 120.400 -0.054 0.000 4.450 37 K HA 0.104 4.424 4.320 -0.000 0.000 0.247 37 K C 1.911 178.573 176.600 0.103 0.000 1.242 37 K CA 0.092 56.404 56.287 0.041 0.000 1.820 37 K CB -0.618 31.933 32.500 0.085 0.000 2.701 37 K HN 0.126 nan 8.250 nan 0.000 0.569 38 H N 1.184 120.291 119.070 0.061 0.000 2.524 38 H HA 0.144 4.700 4.556 -0.000 0.000 0.282 38 H C -0.145 175.187 175.328 0.008 0.000 1.016 38 H CA 0.811 56.890 56.048 0.052 0.000 1.270 38 H CB 0.265 30.048 29.762 0.035 0.000 1.394 38 H HN 0.322 nan 8.280 nan 0.000 0.568 39 E N 0.817 120.833 120.200 -0.306 0.000 3.157 39 E HA 0.094 4.444 4.350 -0.000 0.000 0.203 39 E C 0.360 176.810 176.600 -0.249 0.000 0.982 39 E CA -0.465 55.817 56.400 -0.197 0.000 1.217 39 E CB 0.031 29.624 29.700 -0.177 0.000 1.123 39 E HN 0.380 nan 8.360 nan 0.000 0.457 40 F N 0.304 120.103 119.950 -0.252 0.000 2.216 40 F HA -0.063 4.463 4.527 -0.000 0.000 0.300 40 F C 1.086 176.831 175.800 -0.092 0.000 1.085 40 F CA 0.448 58.284 58.000 -0.273 0.000 1.326 40 F CB -0.824 38.001 39.000 -0.292 0.000 1.027 40 F HN 0.006 nan 8.300 nan 0.000 0.497 41 H N 2.274 120.953 119.070 -0.651 0.000 3.152 41 H HA -0.101 4.454 4.556 -0.000 0.000 0.319 41 H C 0.363 175.728 175.328 0.062 0.000 0.994 41 H CA 0.963 56.834 56.048 -0.295 0.000 1.370 41 H CB -0.449 29.053 29.762 -0.433 0.000 1.322 41 H HN 0.442 nan 8.280 nan 0.000 0.590 42 N N 1.306 120.125 118.700 0.198 0.000 2.705 42 N HA -0.217 4.523 4.740 -0.000 0.000 0.255 42 N C -1.179 174.353 175.510 0.036 0.000 1.008 42 N CA 0.433 53.544 53.050 0.102 0.000 0.742 42 N CB -0.977 37.527 38.487 0.028 0.000 0.906 42 N HN 0.584 nan 8.380 nan 0.000 0.541 43 H N -0.468 118.637 119.070 0.058 0.000 2.771 43 H HA 0.292 4.848 4.556 -0.000 0.000 0.361 43 H C -0.464 174.888 175.328 0.041 0.000 1.108 43 H CA -0.685 55.386 56.048 0.039 0.000 1.201 43 H CB 1.129 30.914 29.762 0.039 0.000 1.681 43 H HN 0.114 nan 8.280 nan 0.000 0.534 44 E N 4.323 124.592 120.200 0.115 0.000 2.392 44 E HA 0.065 4.414 4.350 -0.000 0.000 0.264 44 E C -1.944 174.709 176.600 0.088 0.000 1.024 44 E CA -1.560 54.886 56.400 0.077 0.000 0.903 44 E CB 0.433 30.158 29.700 0.041 0.000 0.963 44 E HN 0.414 nan 8.360 nan 0.000 0.432 45 P HA -0.044 nan 4.420 nan 0.000 0.268 45 P C -0.160 177.154 177.300 0.023 0.000 1.208 45 P CA 0.175 63.295 63.100 0.034 0.000 0.777 45 P CB 0.584 32.291 31.700 0.013 0.000 0.875 46 L N 0.840 122.067 121.223 0.007 0.000 2.479 46 L HA 0.448 4.788 4.340 -0.000 0.000 0.270 46 L C 1.310 178.181 176.870 0.002 0.000 1.236 46 L CA 0.789 55.630 54.840 0.002 0.000 0.823 46 L CB -0.691 41.361 42.059 -0.013 0.000 1.098 46 L HN 0.830 nan 8.230 nan 0.000 0.500 47 G N 0.875 109.677 108.800 0.004 0.000 2.334 47 G HA2 0.001 3.961 3.960 -0.000 0.000 0.566 47 G HA3 0.001 3.961 3.960 -0.000 0.000 0.566 47 G C -1.553 173.353 174.900 0.010 0.000 1.413 47 G CA -0.955 44.148 45.100 0.005 0.000 0.993 47 G HN 0.476 nan 8.290 nan 0.000 0.642 48 K N -0.396 120.012 120.400 0.013 0.000 2.118 48 K HA 0.788 5.107 4.320 -0.000 0.000 0.254 48 K C -0.362 176.252 176.600 0.023 0.000 0.961 48 K CA -0.681 55.617 56.287 0.018 0.000 0.876 48 K CB 1.940 34.453 32.500 0.022 0.000 1.077 48 K HN 0.638 nan 8.250 nan 0.000 0.440 49 S N 0.814 116.531 115.700 0.028 0.000 2.689 49 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 49 S C -0.306 174.323 174.600 0.047 0.000 1.176 49 S CA 0.286 58.506 58.200 0.033 0.000 1.014 49 S CB 0.664 63.876 63.200 0.020 0.000 1.071 49 S HN 0.989 nan 8.310 nan 0.000 0.478 50 G N 3.676 112.526 108.800 0.085 0.000 2.645 50 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.239 50 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.239 50 G C -0.582 174.450 174.900 0.220 0.000 1.331 50 G CA 0.387 45.578 45.100 0.152 0.000 0.890 50 G HN 1.953 nan 8.290 nan 0.000 0.572 51 F N -1.946 118.004 119.950 0.001 0.000 2.715 51 F HA 0.910 5.437 4.527 -0.000 0.000 0.318 51 F C -0.589 175.211 175.800 0.000 0.000 1.141 51 F CA -1.393 56.607 58.000 0.001 0.000 0.950 51 F CB 1.506 40.507 39.000 0.001 0.000 1.374 51 F HN 0.602 nan 8.300 nan 0.000 0.477 52 K N 1.515 121.810 120.400 -0.176 0.000 2.371 52 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 52 K C -1.142 175.415 176.600 -0.071 0.000 0.934 52 K CA -1.043 55.074 56.287 -0.285 0.000 0.798 52 K CB 2.708 35.138 32.500 -0.117 0.000 1.204 52 K HN 0.641 nan 8.250 nan 0.000 0.427 53 R N 2.248 122.676 120.500 -0.120 0.000 2.404 53 R HA 0.270 4.610 4.340 -0.000 0.000 0.291 53 R C -2.210 174.104 176.300 0.023 0.000 1.025 53 R CA -1.855 54.276 56.100 0.053 0.000 0.991 53 R CB 0.440 30.771 30.300 0.051 0.000 1.053 53 R HN 0.399 nan 8.270 nan 0.000 0.479 54 P HA -0.095 nan 4.420 nan 0.000 0.264 54 P C -0.180 177.126 177.300 0.009 0.000 1.183 54 P CA 0.330 63.446 63.100 0.026 0.000 0.763 54 P CB 0.670 32.390 31.700 0.033 0.000 0.807 55 Q N 2.742 122.542 119.800 -0.001 0.000 2.118 55 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 55 Q C 1.459 177.456 176.000 -0.006 0.000 0.998 55 Q CA 2.085 57.882 55.803 -0.010 0.000 0.872 55 Q CB -0.420 28.311 28.738 -0.011 0.000 0.925 55 Q HN 0.630 nan 8.270 nan 0.000 0.414 56 K N -0.065 120.335 120.400 0.001 0.000 2.589 56 K HA 0.110 4.430 4.320 -0.000 0.000 0.204 56 K C 0.541 177.146 176.600 0.010 0.000 1.029 56 K CA 0.243 56.532 56.287 0.003 0.000 1.177 56 K CB 0.586 33.089 32.500 0.005 0.000 0.902 56 K HN -0.034 nan 8.250 nan 0.000 0.501 57 V N 0.398 120.319 119.914 0.012 0.000 3.398 57 V HA 0.072 4.192 4.120 -0.000 0.000 0.298 57 V C -0.033 176.072 176.094 0.019 0.000 1.496 57 V CA -0.267 62.046 62.300 0.021 0.000 1.044 57 V CB 0.118 31.961 31.823 0.032 0.000 0.880 57 V HN 0.326 nan 8.190 nan 0.000 0.443 58 Q N 0.796 120.599 119.800 0.005 0.000 2.245 58 Q HA 0.541 4.880 4.340 -0.000 0.000 0.256 58 Q C -0.631 175.362 176.000 -0.012 0.000 0.942 58 Q CA -0.169 55.630 55.803 -0.005 0.000 0.896 58 Q CB 2.060 30.785 28.738 -0.023 0.000 1.272 58 Q HN 0.445 nan 8.270 nan 0.000 0.442 59 E N 1.577 121.768 120.200 -0.015 0.000 2.158 59 E HA 0.152 4.502 4.350 -0.000 0.000 0.271 59 E C -1.187 175.343 176.600 -0.116 0.000 0.911 59 E CA -0.374 56.002 56.400 -0.040 0.000 0.767 59 E CB 1.634 31.352 29.700 0.031 0.000 1.120 59 E HN 0.387 nan 8.360 nan 0.000 0.405 60 E N 2.716 122.817 120.200 -0.166 0.000 2.055 60 E HA 0.403 4.753 4.350 -0.000 0.000 0.274 60 E C -1.174 175.211 176.600 -0.358 0.000 0.949 60 E CA -0.602 55.677 56.400 -0.201 0.000 0.775 60 E CB 0.836 30.455 29.700 -0.135 0.000 1.097 60 E HN 0.548 nan 8.360 nan 0.000 0.404 61 A N 3.474 126.030 122.820 -0.440 0.000 2.363 61 A HA 0.582 4.902 4.320 -0.000 0.000 0.270 61 A C -0.109 177.293 177.584 -0.303 0.000 1.121 61 A CA -0.162 51.500 52.037 -0.626 0.000 0.800 61 A CB 0.944 19.620 19.000 -0.539 0.000 1.052 61 A HN 0.679 nan 8.150 nan 0.000 0.493 62 A N 2.749 125.421 122.820 -0.248 0.000 2.260 62 A HA 0.606 4.926 4.320 -0.000 0.000 0.312 62 A C 0.583 178.117 177.584 -0.084 0.000 1.321 62 A CA 0.183 52.145 52.037 -0.126 0.000 0.928 62 A CB -0.349 18.596 19.000 -0.093 0.000 1.158 62 A HN 1.370 nan 8.150 nan 0.000 0.542 63 T N 0.400 114.914 114.554 -0.067 0.000 2.918 63 T HA 0.762 5.112 4.350 -0.000 0.000 0.286 63 T C -0.326 174.352 174.700 -0.037 0.000 1.026 63 T CA -0.681 61.392 62.100 -0.045 0.000 1.031 63 T CB 1.262 70.109 68.868 -0.035 0.000 1.046 63 T HN 0.817 nan 8.240 nan 0.000 0.479 64 I N 0.696 121.246 120.570 -0.032 0.000 2.775 64 I HA 0.369 4.539 4.170 -0.000 0.000 0.295 64 I C -1.637 174.473 176.117 -0.010 0.000 1.287 64 I CA -0.835 60.452 61.300 -0.022 0.000 1.029 64 I CB 2.221 40.207 38.000 -0.023 0.000 1.282 64 I HN 0.677 nan 8.210 nan 0.000 0.426 65 D N 5.561 125.960 120.400 -0.002 0.000 2.210 65 D HA 0.192 4.832 4.640 -0.000 0.000 0.249 65 D C 1.360 177.671 176.300 0.019 0.000 1.062 65 D CA -0.164 53.842 54.000 0.010 0.000 0.891 65 D CB 2.394 43.198 40.800 0.008 0.000 1.186 65 D HN 0.469 nan 8.370 nan 0.000 0.432 66 V N 2.350 122.284 119.914 0.035 0.000 2.278 66 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 66 V C 2.346 178.456 176.094 0.027 0.000 1.062 66 V CA 2.064 64.390 62.300 0.044 0.000 1.038 66 V CB -0.775 31.081 31.823 0.055 0.000 0.646 66 V HN 0.658 nan 8.190 nan 0.000 0.447 67 R N 0.833 121.344 120.500 0.018 0.000 2.134 67 R HA -0.315 4.025 4.340 -0.000 0.000 0.248 67 R C 2.487 178.791 176.300 0.005 0.000 1.143 67 R CA 2.576 58.682 56.100 0.009 0.000 0.957 67 R CB -0.564 29.738 30.300 0.005 0.000 0.867 67 R HN 0.813 nan 8.270 nan 0.000 0.441 68 E N 0.172 120.374 120.200 0.003 0.000 2.072 68 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 68 E C 2.069 178.664 176.600 -0.008 0.000 0.985 68 E CA 1.435 57.833 56.400 -0.004 0.000 0.801 68 E CB -0.079 29.618 29.700 -0.006 0.000 0.750 68 E HN 0.488 nan 8.360 nan 0.000 0.452 69 I N 1.017 121.586 120.570 -0.001 0.000 2.058 69 I HA -0.285 3.885 4.170 -0.000 0.000 0.235 69 I C 2.389 178.494 176.117 -0.020 0.000 1.053 69 I CA 1.808 63.103 61.300 -0.008 0.000 1.313 69 I CB -0.530 37.479 38.000 0.016 0.000 1.039 69 I HN 0.167 nan 8.210 nan 0.000 0.396 70 D N 0.893 121.300 120.400 0.013 0.000 2.133 70 D HA -0.252 4.388 4.640 -0.000 0.000 0.192 70 D C 1.989 178.319 176.300 0.049 0.000 1.001 70 D CA 1.557 55.589 54.000 0.054 0.000 0.844 70 D CB 0.004 40.839 40.800 0.057 0.000 0.944 70 D HN 0.322 nan 8.370 nan 0.000 0.447 71 E N -0.891 119.318 120.200 0.016 0.000 2.409 71 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 71 E C 0.559 177.149 176.600 -0.017 0.000 1.024 71 E CA 0.455 56.861 56.400 0.010 0.000 0.861 71 E CB 0.069 29.769 29.700 0.000 0.000 0.788 71 E HN 0.423 nan 8.360 nan 0.000 0.521 72 N N -0.155 118.513 118.700 -0.053 0.000 2.184 72 N HA -0.001 4.739 4.740 -0.000 0.000 0.234 72 N C 1.622 177.035 175.510 -0.162 0.000 1.282 72 N CA 0.293 53.294 53.050 -0.082 0.000 0.877 72 N CB 1.053 39.506 38.487 -0.056 0.000 1.184 72 N HN 0.013 nan 8.380 nan 0.000 0.510 73 V N 0.350 120.099 119.914 -0.275 0.000 2.233 73 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 73 V C 2.735 178.515 176.094 -0.523 0.000 1.063 73 V CA 2.673 64.641 62.300 -0.553 0.000 1.032 73 V CB -2.020 29.154 31.823 -1.081 0.000 0.645 73 V HN 0.345 nan 8.190 nan 0.000 0.446 74 T N 0.456 114.739 114.554 -0.452 0.000 2.699 74 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 74 T C 1.869 176.515 174.700 -0.090 0.000 1.036 74 T CA 2.262 64.246 62.100 -0.193 0.000 1.147 74 T CB -1.015 67.793 68.868 -0.100 0.000 0.862 74 T HN 0.548 nan 8.240 nan 0.000 0.446 75 L N 0.123 121.290 121.223 -0.093 0.000 2.456 75 L HA 0.218 4.558 4.340 -0.000 0.000 0.224 75 L C 1.520 178.363 176.870 -0.044 0.000 1.148 75 L CA 0.592 55.401 54.840 -0.050 0.000 0.825 75 L CB -0.765 41.267 42.059 -0.044 0.000 0.937 75 L HN 0.274 nan 8.230 nan 0.000 0.450 76 L N 0.713 121.896 121.223 -0.068 0.000 2.934 76 L HA 0.227 4.567 4.340 -0.000 0.000 0.233 76 L C 1.937 178.806 176.870 -0.003 0.000 1.358 76 L CA -0.463 54.353 54.840 -0.040 0.000 1.233 76 L CB 0.119 42.141 42.059 -0.061 0.000 1.594 76 L HN 0.103 nan 8.230 nan 0.000 0.439 77 A N 0.751 123.576 122.820 0.009 0.000 2.032 77 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 77 A C 1.993 179.599 177.584 0.037 0.000 1.165 77 A CA 1.636 53.694 52.037 0.035 0.000 0.645 77 A CB -0.142 18.874 19.000 0.026 0.000 0.807 77 A HN 0.540 nan 8.150 nan 0.000 0.453 78 A N -0.286 122.548 122.820 0.024 0.000 2.648 78 A HA 0.389 4.709 4.320 -0.000 0.000 0.269 78 A C -0.398 177.203 177.584 0.030 0.000 1.392 78 A CA -0.082 51.969 52.037 0.023 0.000 1.019 78 A CB -0.209 18.799 19.000 0.014 0.000 1.009 78 A HN 0.328 nan 8.150 nan 0.000 0.565 79 D N 0.250 120.678 120.400 0.046 0.000 2.891 79 D HA 0.173 4.812 4.640 -0.000 0.000 0.224 79 D C -1.458 174.899 176.300 0.094 0.000 1.321 79 D CA -0.418 53.617 54.000 0.058 0.000 0.929 79 D CB 1.194 42.023 40.800 0.048 0.000 1.551 79 D HN 0.145 nan 8.370 nan 0.000 0.574 80 D N 0.534 120.979 120.400 0.075 0.000 3.360 80 D HA -0.056 4.584 4.640 -0.000 0.000 0.192 80 D C -0.303 176.054 176.300 0.096 0.000 1.037 80 D CA 1.119 55.160 54.000 0.069 0.000 0.720 80 D CB 0.575 41.407 40.800 0.053 0.000 1.140 80 D HN -0.061 nan 8.370 nan 0.000 0.529 81 V N 1.289 121.213 119.914 0.017 0.000 2.604 81 V HA 0.861 4.981 4.120 -0.000 0.000 0.305 81 V C 0.534 176.547 176.094 -0.135 0.000 1.043 81 V CA -0.318 61.913 62.300 -0.115 0.000 0.888 81 V CB 1.525 33.257 31.823 -0.152 0.000 0.995 81 V HN 0.777 nan 8.190 nan 0.000 0.429 82 A N 2.934 125.635 122.820 -0.199 0.000 4.504 82 A HA 0.765 5.085 4.320 -0.000 0.000 0.202 82 A C 0.019 177.513 177.584 -0.150 0.000 0.770 82 A CA -0.298 51.661 52.037 -0.130 0.000 0.714 82 A CB 0.360 19.320 19.000 -0.068 0.000 1.741 82 A HN 0.766 nan 8.150 nan 0.000 0.888 90 R N 1.810 122.435 120.500 0.208 0.000 2.483 90 R HA 0.818 5.158 4.340 -0.000 0.000 0.303 90 R C -2.410 173.962 176.300 0.120 0.000 0.987 90 R CA -0.574 55.603 56.100 0.128 0.000 0.881 90 R CB 2.120 32.464 30.300 0.074 0.000 1.177 90 R HN 0.668 nan 8.270 nan 0.000 0.451 91 V N 3.798 123.775 119.914 0.106 0.000 2.760 91 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 91 V C -1.274 174.866 176.094 0.077 0.000 1.077 91 V CA -0.765 61.583 62.300 0.081 0.000 0.910 91 V CB 2.065 33.926 31.823 0.063 0.000 1.008 91 V HN 0.802 nan 8.190 nan 0.000 0.424 92 D N 4.929 125.366 120.400 0.060 0.000 2.411 92 D HA 0.192 4.832 4.640 -0.000 0.000 0.225 92 D C 1.167 177.491 176.300 0.041 0.000 1.156 92 D CA 0.015 54.049 54.000 0.057 0.000 0.874 92 D CB 1.764 42.591 40.800 0.045 0.000 1.034 92 D HN 0.389 nan 8.370 nan 0.000 0.502 93 V N 5.553 125.492 119.914 0.041 0.000 2.317 93 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 93 V C 2.472 178.567 176.094 0.001 0.000 1.065 93 V CA 1.761 64.069 62.300 0.013 0.000 1.049 93 V CB -0.584 31.229 31.823 -0.016 0.000 0.651 93 V HN 0.591 nan 8.190 nan 0.000 0.450 94 R N 0.275 120.777 120.500 0.004 0.000 2.185 94 R HA -0.190 4.150 4.340 -0.000 0.000 0.247 94 R C 1.698 178.000 176.300 0.004 0.000 1.159 94 R CA 1.689 57.791 56.100 0.003 0.000 0.988 94 R CB -0.395 29.912 30.300 0.012 0.000 0.871 94 R HN 0.639 nan 8.270 nan 0.000 0.458 95 D N -0.683 119.722 120.400 0.008 0.000 2.350 95 D HA 0.004 4.644 4.640 -0.000 0.000 0.213 95 D C 1.485 177.787 176.300 0.003 0.000 1.031 95 D CA 0.498 54.502 54.000 0.007 0.000 0.861 95 D CB 0.578 41.386 40.800 0.013 0.000 0.926 95 D HN 0.080 nan 8.370 nan 0.000 0.520 96 V N 0.471 120.386 119.914 0.000 0.000 2.490 96 V HA -0.020 4.100 4.120 -0.000 0.000 0.238 96 V C 1.230 177.318 176.094 -0.010 0.000 1.056 96 V CA 0.299 62.596 62.300 -0.005 0.000 1.075 96 V CB -0.028 31.793 31.823 -0.004 0.000 0.746 96 V HN -0.099 nan 8.190 nan 0.000 0.479 97 V N 2.560 122.466 119.914 -0.013 0.000 2.509 97 V HA -0.014 4.106 4.120 -0.000 0.000 0.297 97 V C 0.517 176.599 176.094 -0.019 0.000 1.014 97 V CA 0.202 62.490 62.300 -0.019 0.000 1.127 97 V CB -0.581 31.226 31.823 -0.026 0.000 0.925 97 V HN 0.519 nan 8.190 nan 0.000 0.480 98 E N 3.719 123.907 120.200 -0.020 0.000 2.371 98 E HA 0.275 4.625 4.350 -0.000 0.000 0.257 98 E C 0.468 177.053 176.600 -0.026 0.000 1.134 98 E CA -0.239 56.150 56.400 -0.020 0.000 0.919 98 E CB 0.282 29.971 29.700 -0.019 0.000 1.025 98 E HN 0.770 nan 8.360 nan 0.000 0.438 99 E N -1.077 119.108 120.200 -0.025 0.000 3.070 99 E HA -0.274 4.076 4.350 -0.000 0.000 0.285 99 E C 0.076 176.654 176.600 -0.036 0.000 0.972 99 E CA 0.442 56.823 56.400 -0.032 0.000 0.915 99 E CB -1.586 28.091 29.700 -0.038 0.000 1.466 99 E HN 0.526 nan 8.360 nan 0.000 0.432 100 A N -0.016 122.787 122.820 -0.027 0.000 2.302 100 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 100 A C 1.286 178.859 177.584 -0.018 0.000 1.243 100 A CA 0.548 52.570 52.037 -0.025 0.000 0.856 100 A CB 0.215 19.206 19.000 -0.016 0.000 0.893 100 A HN 0.280 nan 8.150 nan 0.000 0.491 101 D N 0.014 120.402 120.400 -0.020 0.000 2.995 101 D HA -0.070 4.570 4.640 -0.000 0.000 0.289 101 D C 0.460 176.748 176.300 -0.020 0.000 1.116 101 D CA 0.741 54.732 54.000 -0.015 0.000 0.994 101 D CB -0.387 40.406 40.800 -0.012 0.000 1.209 101 D HN 0.588 nan 8.370 nan 0.000 0.458 102 D N 1.594 121.978 120.400 -0.027 0.000 2.358 102 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 102 D C 0.352 176.623 176.300 -0.048 0.000 1.094 102 D CA 0.024 54.005 54.000 -0.031 0.000 0.907 102 D CB 0.146 40.927 40.800 -0.030 0.000 0.893 102 D HN -0.024 nan 8.370 nan 0.000 0.528 103 A N 0.443 123.230 122.820 -0.055 0.000 2.312 103 A HA 0.192 4.512 4.320 -0.000 0.000 0.328 103 A C 0.743 178.275 177.584 -0.087 0.000 1.158 103 A CA -0.651 51.330 52.037 -0.094 0.000 0.821 103 A CB 1.385 20.320 19.000 -0.107 0.000 1.170 103 A HN -0.076 nan 8.150 nan 0.000 0.490 104 D N -0.459 119.853 120.400 -0.147 0.000 2.347 104 D HA 0.070 4.710 4.640 -0.000 0.000 0.215 104 D C -0.683 175.641 176.300 0.041 0.000 0.976 104 D CA 1.509 55.464 54.000 -0.076 0.000 0.884 104 D CB 0.001 40.742 40.800 -0.098 0.000 0.915 104 D HN 0.563 nan 8.370 nan 0.000 0.526 105 Y N -3.767 116.517 120.300 -0.028 0.000 2.791 105 Y HA 0.230 4.780 4.550 -0.000 0.000 0.379 105 Y C -1.889 173.978 175.900 -0.055 0.000 1.168 105 Y CA -1.490 56.588 58.100 -0.037 0.000 1.356 105 Y CB 0.020 38.459 38.460 -0.034 0.000 1.444 105 Y HN -0.324 nan 8.280 nan 0.000 0.515 106 V N 3.156 123.196 119.914 0.210 0.000 2.465 106 V HA 0.582 4.702 4.120 -0.000 0.000 0.279 106 V C -0.150 175.992 176.094 0.081 0.000 1.045 106 V CA -0.597 61.750 62.300 0.078 0.000 0.938 106 V CB 1.332 33.154 31.823 -0.002 0.000 0.986 106 V HN 0.769 nan 8.190 nan 0.000 0.467 107 K N 3.444 123.853 120.400 0.014 0.000 2.397 107 K HA 0.679 4.998 4.320 -0.000 0.000 0.253 107 K C -1.500 175.013 176.600 -0.146 0.000 0.932 107 K CA -0.585 55.660 56.287 -0.070 0.000 0.795 107 K CB 2.204 34.757 32.500 0.088 0.000 1.159 107 K HN 0.474 nan 8.250 nan 0.000 0.424 108 V N 5.531 125.271 119.914 -0.290 0.000 2.465 108 V HA 0.367 4.487 4.120 -0.000 0.000 0.279 108 V C -0.007 176.069 176.094 -0.029 0.000 1.045 108 V CA -0.699 61.508 62.300 -0.154 0.000 0.938 108 V CB 1.074 32.806 31.823 -0.151 0.000 0.986 108 V HN 0.683 nan 8.190 nan 0.000 0.467 109 L N 3.158 124.386 121.223 0.009 0.000 2.334 109 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 109 L C 0.954 177.854 176.870 0.049 0.000 1.013 109 L CA -0.576 54.283 54.840 0.032 0.000 0.816 109 L CB 1.762 43.831 42.059 0.016 0.000 1.278 109 L HN 0.764 nan 8.230 nan 0.000 0.431 110 G N 1.627 110.459 108.800 0.053 0.000 3.506 110 G HA2 0.501 4.461 3.960 -0.000 0.000 0.268 110 G HA3 0.501 4.461 3.960 -0.000 0.000 0.268 110 G C -0.186 174.733 174.900 0.031 0.000 0.959 110 G CA -0.067 45.062 45.100 0.049 0.000 1.823 110 G HN 0.601 nan 8.290 nan 0.000 0.615 111 A N 0.965 123.800 122.820 0.025 0.000 2.304 111 A HA 0.956 5.276 4.320 -0.000 0.000 0.314 111 A C 0.706 178.297 177.584 0.012 0.000 1.187 111 A CA 0.190 52.237 52.037 0.016 0.000 0.810 111 A CB 0.897 19.904 19.000 0.011 0.000 1.183 111 A HN 2.051 nan 8.150 nan 0.000 0.487 112 G N 1.640 110.445 108.800 0.008 0.000 2.472 112 G HA2 0.003 3.963 3.960 -0.000 0.000 0.205 112 G HA3 0.003 3.963 3.960 -0.000 0.000 0.205 112 G C -0.544 174.357 174.900 0.002 0.000 1.270 112 G CA -0.227 44.875 45.100 0.003 0.000 0.974 112 G HN 0.978 nan 8.290 nan 0.000 0.542 113 Q N -1.522 118.275 119.800 -0.006 0.000 2.240 113 Q HA 0.710 5.050 4.340 -0.000 0.000 0.260 113 Q C -0.602 175.388 176.000 -0.016 0.000 1.018 113 Q CA -0.923 54.871 55.803 -0.014 0.000 0.898 113 Q CB 2.574 31.294 28.738 -0.028 0.000 1.301 113 Q HN 0.748 nan 8.270 nan 0.000 0.469 114 V N 1.482 121.381 119.914 -0.025 0.000 2.439 114 V HA 0.309 4.429 4.120 -0.000 0.000 0.277 114 V C -0.251 175.797 176.094 -0.077 0.000 1.008 114 V CA -0.591 61.695 62.300 -0.023 0.000 0.846 114 V CB 0.967 32.799 31.823 0.015 0.000 1.031 114 V HN 0.687 nan 8.190 nan 0.000 0.441 115 R N 2.309 122.686 120.500 -0.204 0.000 2.480 115 R HA 0.373 4.713 4.340 -0.000 0.000 0.277 115 R C -0.152 175.797 176.300 -0.584 0.000 1.008 115 R CA -0.062 55.814 56.100 -0.374 0.000 1.090 115 R CB 0.091 30.112 30.300 -0.465 0.000 1.234 115 R HN 0.679 nan 8.270 nan 0.000 0.549 116 H N 0.187 119.293 119.070 0.059 0.000 3.008 116 H HA 0.133 4.689 4.556 -0.000 0.000 0.354 116 H C -0.730 174.667 175.328 0.115 0.000 1.252 116 H CA -1.096 55.020 56.048 0.114 0.000 1.117 116 H CB 1.253 31.101 29.762 0.143 0.000 1.857 116 H HN 0.148 nan 8.280 nan 0.000 0.547 117 E N 2.217 122.588 120.200 0.284 0.000 2.105 117 E HA 0.438 4.788 4.350 -0.000 0.000 0.285 117 E C -0.518 176.208 176.600 0.210 0.000 1.055 117 E CA -0.305 56.199 56.400 0.172 0.000 0.843 117 E CB 0.785 30.549 29.700 0.107 0.000 1.067 117 E HN 0.211 nan 8.360 nan 0.000 0.398 118 L N 2.910 124.230 121.223 0.161 0.000 2.346 118 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 118 L C -0.264 176.667 176.870 0.101 0.000 1.006 118 L CA -0.865 54.070 54.840 0.159 0.000 0.817 118 L CB 2.210 44.358 42.059 0.148 0.000 1.272 118 L HN 0.500 nan 8.230 nan 0.000 0.421 119 T N 4.552 119.168 114.554 0.104 0.000 2.853 119 T HA 0.515 4.865 4.350 -0.000 0.000 0.317 119 T C -0.138 174.618 174.700 0.094 0.000 1.059 119 T CA -0.310 61.832 62.100 0.070 0.000 0.954 119 T CB 0.150 69.054 68.868 0.059 0.000 0.994 119 T HN 0.248 nan 8.240 nan 0.000 0.479 120 L N 4.155 125.439 121.223 0.102 0.000 2.309 120 L HA 0.631 4.971 4.340 -0.000 0.000 0.282 120 L C -0.213 176.810 176.870 0.256 0.000 1.036 120 L CA -0.939 54.015 54.840 0.190 0.000 0.806 120 L CB 1.569 43.810 42.059 0.303 0.000 1.220 120 L HN 0.487 nan 8.230 nan 0.000 0.429 121 I N 2.978 123.696 120.570 0.246 0.000 2.411 121 I HA 0.639 4.809 4.170 -0.000 0.000 0.284 121 I C -0.217 176.022 176.117 0.203 0.000 1.012 121 I CA -0.156 61.290 61.300 0.243 0.000 1.119 121 I CB 1.657 39.734 38.000 0.129 0.000 1.261 121 I HN 0.690 nan 8.210 nan 0.000 0.448 122 A N 4.311 127.275 122.820 0.242 0.000 2.566 122 A HA 0.462 4.782 4.320 -0.000 0.000 0.292 122 A C 0.105 177.634 177.584 -0.092 0.000 1.112 122 A CA -0.596 51.372 52.037 -0.114 0.000 0.707 122 A CB 1.369 20.005 19.000 -0.607 0.000 1.302 122 A HN 0.628 nan 8.150 nan 0.000 0.409 123 D N -0.006 120.324 120.400 -0.116 0.000 2.178 123 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 123 D C -0.135 176.070 176.300 -0.158 0.000 0.980 123 D CA 2.150 56.097 54.000 -0.088 0.000 0.842 123 D CB 0.291 41.064 40.800 -0.045 0.000 0.948 123 D HN 0.635 nan 8.370 nan 0.000 0.472 124 D N -2.110 118.111 120.400 -0.299 0.000 2.623 124 D HA 0.354 4.994 4.640 -0.000 0.000 0.241 124 D C -1.708 174.281 176.300 -0.518 0.000 1.241 124 D CA -0.610 53.245 54.000 -0.241 0.000 0.788 124 D CB 1.099 41.780 40.800 -0.199 0.000 1.413 124 D HN -0.281 nan 8.370 nan 0.000 0.429 125 F N 0.284 120.233 119.950 -0.001 0.000 2.613 125 F HA 0.590 5.117 4.527 -0.000 0.000 0.314 125 F C 0.442 176.249 175.800 0.012 0.000 1.075 125 F CA -0.802 57.206 58.000 0.013 0.000 0.945 125 F CB 2.052 41.057 39.000 0.009 0.000 1.310 125 F HN 0.276 nan 8.300 nan 0.000 0.467 126 S N -0.659 115.166 115.700 0.208 0.000 2.681 126 S HA 0.415 4.885 4.470 -0.000 0.000 0.299 126 S C 0.637 175.304 174.600 0.113 0.000 1.113 126 S CA -0.697 57.577 58.200 0.122 0.000 1.013 126 S CB 1.814 65.063 63.200 0.083 0.000 1.076 126 S HN 0.744 nan 8.310 nan 0.000 0.534 127 E N 1.379 121.622 120.200 0.071 0.000 2.035 127 E HA -0.185 4.165 4.350 -0.000 0.000 0.204 127 E C 2.162 178.791 176.600 0.048 0.000 1.025 127 E CA 1.610 58.040 56.400 0.049 0.000 0.835 127 E CB -0.959 28.761 29.700 0.034 0.000 0.764 127 E HN 0.907 nan 8.360 nan 0.000 0.457 128 G N 0.783 109.611 108.800 0.047 0.000 2.503 128 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.221 128 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.221 128 G C 1.622 176.555 174.900 0.056 0.000 1.131 128 G CA 1.290 46.415 45.100 0.042 0.000 0.756 128 G HN 0.391 nan 8.290 nan 0.000 0.572 129 A N 0.722 123.595 122.820 0.089 0.000 1.858 129 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 129 A C 2.428 180.072 177.584 0.100 0.000 1.190 129 A CA 1.789 53.904 52.037 0.130 0.000 0.617 129 A CB -0.463 18.675 19.000 0.229 0.000 0.827 129 A HN 0.370 nan 8.150 nan 0.000 0.443 130 R N -0.402 120.137 120.500 0.066 0.000 2.096 130 R HA -0.161 4.179 4.340 -0.000 0.000 0.229 130 R C 2.239 178.527 176.300 -0.020 0.000 1.134 130 R CA 1.810 57.889 56.100 -0.034 0.000 0.917 130 R CB -0.597 29.669 30.300 -0.057 0.000 0.832 130 R HN 0.692 nan 8.270 nan 0.000 0.430 131 E N 0.712 120.910 120.200 -0.004 0.000 2.082 131 E HA -0.313 4.037 4.350 -0.000 0.000 0.215 131 E C 2.005 178.607 176.600 0.002 0.000 1.048 131 E CA 1.962 58.361 56.400 -0.002 0.000 0.869 131 E CB -0.179 29.524 29.700 0.006 0.000 0.773 131 E HN 0.299 nan 8.360 nan 0.000 0.466 132 K N 0.318 120.727 120.400 0.014 0.000 2.044 132 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 132 K C 2.266 178.876 176.600 0.017 0.000 1.049 132 K CA 1.585 57.882 56.287 0.017 0.000 0.927 132 K CB -0.303 32.212 32.500 0.025 0.000 0.713 132 K HN 0.016 nan 8.250 nan 0.000 0.443 133 V N 1.923 121.850 119.914 0.021 0.000 2.343 133 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 133 V C 2.044 178.140 176.094 0.005 0.000 1.051 133 V CA 1.812 64.125 62.300 0.021 0.000 1.036 133 V CB -0.439 31.393 31.823 0.015 0.000 0.654 133 V HN 0.357 nan 8.190 nan 0.000 0.451 134 E N 0.452 120.643 120.200 -0.015 0.000 2.047 134 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 134 E C 2.243 178.840 176.600 -0.005 0.000 0.987 134 E CA 1.140 57.529 56.400 -0.018 0.000 0.799 134 E CB -0.508 29.173 29.700 -0.032 0.000 0.752 134 E HN 0.621 nan 8.360 nan 0.000 0.449 135 G N 0.716 109.515 108.800 -0.002 0.000 2.653 135 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.212 135 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.212 135 G C 1.070 175.973 174.900 0.005 0.000 1.138 135 G CA 0.621 45.721 45.100 0.001 0.000 0.782 135 G HN 0.275 nan 8.290 nan 0.000 0.535 136 A N -0.478 122.349 122.820 0.012 0.000 2.574 136 A HA 0.570 4.890 4.320 -0.000 0.000 0.283 136 A C 1.491 179.094 177.584 0.031 0.000 1.270 136 A CA 0.722 52.771 52.037 0.021 0.000 0.945 136 A CB -0.245 18.772 19.000 0.028 0.000 1.127 136 A HN 1.438 nan 8.150 nan 0.000 0.522 137 G N -0.742 108.070 108.800 0.020 0.000 2.298 137 G HA2 0.109 4.069 3.960 -0.000 0.000 0.287 137 G HA3 0.109 4.069 3.960 -0.000 0.000 0.287 137 G C 0.495 175.410 174.900 0.026 0.000 1.075 137 G CA 0.444 45.555 45.100 0.019 0.000 0.960 137 G HN 1.434 nan 8.290 nan 0.000 0.502 138 G N -1.158 107.654 108.800 0.020 0.000 2.788 138 G HA2 1.006 4.966 3.960 -0.000 0.000 0.293 138 G HA3 1.006 4.966 3.960 -0.000 0.000 0.293 138 G C -0.160 174.735 174.900 -0.008 0.000 1.305 138 G CA 0.341 45.455 45.100 0.023 0.000 1.005 138 G HN 1.750 nan 8.290 nan 0.000 0.496 139 S N -2.024 113.666 115.700 -0.017 0.000 2.564 139 S HA 0.700 5.170 4.470 -0.000 0.000 0.274 139 S C -1.558 172.977 174.600 -0.108 0.000 1.124 139 S CA -0.725 57.439 58.200 -0.060 0.000 0.869 139 S CB 2.092 65.267 63.200 -0.041 0.000 1.105 139 S HN 0.804 nan 8.310 nan 0.000 0.472 140 V N 1.913 121.695 119.914 -0.220 0.000 2.376 140 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 140 V C -0.636 175.253 176.094 -0.341 0.000 1.015 140 V CA -0.396 61.633 62.300 -0.452 0.000 0.834 140 V CB 1.307 32.575 31.823 -0.924 0.000 1.001 140 V HN 0.980 nan 8.190 nan 0.000 0.428 141 E N 3.926 124.042 120.200 -0.141 0.000 2.156 141 E HA 0.414 4.764 4.350 -0.000 0.000 0.279 141 E C -1.043 175.630 176.600 0.121 0.000 0.965 141 E CA -0.850 55.541 56.400 -0.015 0.000 0.789 141 E CB 2.125 31.845 29.700 0.033 0.000 1.098 141 E HN 0.362 nan 8.360 nan 0.000 0.397 142 L N 3.364 124.647 121.223 0.101 0.000 2.281 142 L HA 0.168 4.508 4.340 -0.000 0.000 0.285 142 L C 0.141 177.076 176.870 0.109 0.000 1.074 142 L CA 0.313 55.260 54.840 0.179 0.000 0.817 142 L CB 1.082 43.209 42.059 0.115 0.000 1.168 142 L HN 0.512 nan 8.230 nan 0.000 0.434 143 T N 3.186 117.804 114.554 0.108 0.000 2.724 143 T HA -0.044 4.306 4.350 -0.000 0.000 0.324 143 T C 1.044 175.764 174.700 0.034 0.000 1.071 143 T CA -0.166 61.969 62.100 0.059 0.000 1.061 143 T CB 0.294 69.186 68.868 0.041 0.000 0.990 143 T HN 0.582 nan 8.240 nan 0.000 0.543 144 D N 0.335 120.750 120.400 0.025 0.000 2.144 144 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 144 D C 2.140 178.444 176.300 0.007 0.000 0.984 144 D CA 0.751 54.761 54.000 0.015 0.000 0.834 144 D CB -0.049 40.760 40.800 0.015 0.000 0.955 144 D HN 0.356 nan 8.370 nan 0.000 0.465 145 L N 1.012 122.238 121.223 0.006 0.000 2.046 145 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 145 L C 2.305 179.154 176.870 -0.035 0.000 1.077 145 L CA 1.494 56.330 54.840 -0.007 0.000 0.747 145 L CB -0.482 41.580 42.059 0.004 0.000 0.896 145 L HN 0.021 nan 8.230 nan 0.000 0.432 146 G N -0.802 107.982 108.800 -0.026 0.000 2.527 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 146 G C 0.880 175.767 174.900 -0.022 0.000 1.117 146 G CA 0.152 45.232 45.100 -0.033 0.000 0.759 146 G HN 0.518 nan 8.290 nan 0.000 0.556 147 E N 0.657 120.850 120.200 -0.013 0.000 2.528 147 E HA 0.068 4.418 4.350 -0.000 0.000 0.237 147 E C -0.012 176.577 176.600 -0.018 0.000 1.408 147 E CA 0.059 56.454 56.400 -0.009 0.000 1.571 147 E CB -0.038 29.661 29.700 -0.001 0.000 1.395 147 E HN 0.558 nan 8.360 nan 0.000 0.438 148 E N 1.195 121.374 120.200 -0.035 0.000 3.646 148 E HA 0.166 4.516 4.350 -0.000 0.000 0.211 148 E C -0.313 176.263 176.600 -0.040 0.000 1.034 148 E CA -0.159 56.218 56.400 -0.039 0.000 1.341 148 E CB 0.663 30.326 29.700 -0.060 0.000 1.202 148 E HN 0.002 nan 8.360 nan 0.000 0.447 149 R N 1.922 122.407 120.500 -0.024 0.000 2.477 149 R HA 0.342 4.682 4.340 -0.000 0.000 0.285 149 R C -0.503 175.792 176.300 -0.009 0.000 1.415 149 R CA -0.032 56.058 56.100 -0.018 0.000 1.446 149 R CB 0.988 31.282 30.300 -0.011 0.000 1.110 149 R HN 0.230 nan 8.270 nan 0.000 0.590 150 Q N 0.000 119.796 119.800 -0.007 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 -0.003 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