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 1yjw_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 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 S N 2.156 117.852 115.700 -0.007 0.000 2.681 2 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 2 S C 1.471 176.065 174.600 -0.011 0.000 1.209 2 S CA -0.774 57.422 58.200 -0.006 0.000 0.988 2 S CB 1.647 64.846 63.200 -0.002 0.000 1.006 2 S HN 0.758 nan 8.310 nan 0.000 0.558 3 K N 0.912 121.306 120.400 -0.010 0.000 1.991 3 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 3 K C 2.065 178.651 176.600 -0.023 0.000 1.049 3 K CA 1.500 57.778 56.287 -0.016 0.000 0.932 3 K CB -0.402 32.094 32.500 -0.007 0.000 0.717 3 K HN 0.632 nan 8.250 nan 0.000 0.441 4 K N 0.581 120.978 120.400 -0.006 0.000 2.089 4 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 4 K C 2.152 178.741 176.600 -0.017 0.000 1.048 4 K CA 1.839 58.128 56.287 0.004 0.000 0.926 4 K CB -0.172 32.344 32.500 0.026 0.000 0.714 4 K HN -0.005 nan 8.250 nan 0.000 0.448 5 K N 1.403 121.794 120.400 -0.015 0.000 2.152 5 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 5 K C 1.521 178.098 176.600 -0.039 0.000 1.048 5 K CA 1.438 57.715 56.287 -0.018 0.000 0.933 5 K CB 0.012 32.505 32.500 -0.011 0.000 0.721 5 K HN 0.064 nan 8.250 nan 0.000 0.447 6 R N -0.182 120.285 120.500 -0.055 0.000 2.310 6 R HA 0.082 4.421 4.340 -0.000 0.000 0.202 6 R C 1.345 177.569 176.300 -0.126 0.000 0.933 6 R CA 0.055 56.113 56.100 -0.070 0.000 1.054 6 R CB 0.229 30.497 30.300 -0.053 0.000 0.985 6 R HN 0.215 nan 8.270 nan 0.000 0.489 7 Q N 0.485 120.162 119.800 -0.205 0.000 2.297 7 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 7 Q C 0.389 176.147 176.000 -0.404 0.000 0.962 7 Q CA 0.694 56.218 55.803 -0.464 0.000 0.879 7 Q CB 0.089 28.290 28.738 -0.894 0.000 0.947 7 Q HN 0.057 nan 8.270 nan 0.000 0.462 8 R N 0.700 121.100 120.500 -0.166 0.000 2.446 8 R HA 0.126 4.465 4.340 -0.000 0.000 0.325 8 R C 0.939 177.215 176.300 -0.040 0.000 0.997 8 R CA 0.980 57.054 56.100 -0.044 0.000 1.010 8 R CB -0.432 29.866 30.300 -0.004 0.000 0.946 8 R HN 0.491 nan 8.270 nan 0.000 0.422 9 G N 1.086 109.881 108.800 -0.008 0.000 2.231 9 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.206 9 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.206 9 G C 0.797 175.693 174.900 -0.007 0.000 0.996 9 G CA 0.314 45.411 45.100 -0.005 0.000 0.645 9 G HN 0.570 nan 8.290 nan 0.000 0.498 10 S N 0.389 116.070 115.700 -0.031 0.000 2.489 10 S HA 0.152 4.622 4.470 -0.000 0.000 0.228 10 S C 1.683 176.316 174.600 0.054 0.000 0.995 10 S CA 1.459 59.649 58.200 -0.017 0.000 0.934 10 S CB 0.149 63.296 63.200 -0.088 0.000 0.771 10 S HN 1.610 nan 8.310 nan 0.000 0.522 11 R N 0.311 120.875 120.500 0.107 0.000 1.384 11 R HA -0.292 4.048 4.340 -0.000 0.000 0.053 11 R C 1.337 177.738 176.300 0.168 0.000 0.951 11 R CA 2.676 58.844 56.100 0.113 0.000 1.970 11 R CB -2.730 27.597 30.300 0.046 0.000 0.294 11 R HN 0.659 nan 8.270 nan 0.000 0.723 12 T N -2.394 112.248 114.554 0.147 0.000 3.107 12 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 12 T C 0.474 175.304 174.700 0.216 0.000 1.096 12 T CA 0.627 62.814 62.100 0.145 0.000 1.012 12 T CB -0.316 68.611 68.868 0.098 0.000 0.977 12 T HN 0.619 nan 8.240 nan 0.000 0.527 13 H N 1.335 120.416 119.070 0.019 0.000 2.626 13 H HA -0.198 4.358 4.556 -0.000 0.000 0.317 13 H C 1.504 176.844 175.328 0.020 0.000 1.140 13 H CA 0.390 56.449 56.048 0.017 0.000 1.134 13 H CB -1.641 28.132 29.762 0.018 0.000 1.486 13 H HN 0.805 nan 8.280 nan 0.000 0.417 14 G N -1.023 107.831 108.800 0.090 0.000 2.166 14 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 14 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 14 G C 1.167 176.109 174.900 0.072 0.000 0.986 14 G CA 0.629 45.767 45.100 0.063 0.000 0.683 14 G HN 0.830 nan 8.290 nan 0.000 0.527 15 G N -0.748 108.102 108.800 0.084 0.000 2.985 15 G HA2 0.530 4.490 3.960 -0.000 0.000 0.209 15 G HA3 0.530 4.490 3.960 -0.000 0.000 0.209 15 G C 1.572 176.499 174.900 0.045 0.000 1.165 15 G CA 1.498 46.641 45.100 0.072 0.000 0.776 15 G HN 2.015 nan 8.290 nan 0.000 0.541 16 G N -0.140 108.686 108.800 0.043 0.000 2.554 16 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.253 16 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.253 16 G C 0.471 175.388 174.900 0.028 0.000 1.172 16 G CA 0.308 45.426 45.100 0.029 0.000 0.950 16 G HN 1.165 nan 8.290 nan 0.000 0.557 17 S N 0.968 116.672 115.700 0.007 0.000 2.564 17 S HA 0.331 4.801 4.470 -0.000 0.000 0.278 17 S C 1.644 176.247 174.600 0.005 0.000 1.333 17 S CA 0.834 59.044 58.200 0.017 0.000 1.048 17 S CB 0.470 63.657 63.200 -0.022 0.000 0.900 17 S HN 1.494 nan 8.310 nan 0.000 0.505 18 H N 4.012 123.064 119.070 -0.031 0.000 2.567 18 H HA 0.121 4.677 4.556 -0.000 0.000 0.276 18 H C 0.644 175.938 175.328 -0.057 0.000 1.016 18 H CA 0.943 56.969 56.048 -0.036 0.000 1.186 18 H CB 0.001 29.750 29.762 -0.021 0.000 1.351 18 H HN 0.637 nan 8.280 nan 0.000 0.605 19 K N 0.220 120.323 120.400 -0.496 0.000 2.417 19 K HA 0.056 4.376 4.320 -0.000 0.000 0.196 19 K C 0.763 177.172 176.600 -0.318 0.000 1.023 19 K CA -0.214 55.786 56.287 -0.479 0.000 1.122 19 K CB 0.469 32.765 32.500 -0.340 0.000 0.850 19 K HN 0.280 nan 8.250 nan 0.000 0.521 20 N N 1.238 119.751 118.700 -0.312 0.000 2.335 20 N HA -0.002 4.738 4.740 -0.000 0.000 0.197 20 N C 0.314 175.451 175.510 -0.620 0.000 1.045 20 N CA 0.580 53.327 53.050 -0.505 0.000 0.928 20 N CB -0.045 38.168 38.487 -0.456 0.000 1.118 20 N HN -0.026 nan 8.380 nan 0.000 0.471 21 R N 2.145 122.442 120.500 -0.339 0.000 3.491 21 R HA 0.061 4.401 4.340 -0.000 0.000 0.186 21 R C 0.728 176.989 176.300 -0.064 0.000 1.737 21 R CA 0.334 56.376 56.100 -0.097 0.000 1.218 21 R CB 0.024 30.326 30.300 0.003 0.000 1.301 21 R HN 0.235 nan 8.270 nan 0.000 0.703 22 R N -0.363 120.096 120.500 -0.070 0.000 2.261 22 R HA 0.326 4.665 4.340 -0.000 0.000 0.116 22 R C 1.264 177.576 176.300 0.021 0.000 1.533 22 R CA -0.260 55.819 56.100 -0.036 0.000 1.423 22 R CB -0.194 30.066 30.300 -0.067 0.000 1.225 22 R HN 0.412 nan 8.270 nan 0.000 0.476 23 G N -0.457 108.356 108.800 0.023 0.000 2.624 23 G HA2 0.274 4.234 3.960 -0.000 0.000 0.217 23 G HA3 0.274 4.234 3.960 -0.000 0.000 0.217 23 G C 0.419 175.355 174.900 0.061 0.000 1.506 23 G CA 0.264 45.385 45.100 0.034 0.000 1.072 23 G HN 0.497 nan 8.290 nan 0.000 0.568 24 A N -0.896 121.951 122.820 0.045 0.000 2.238 24 A HA 0.315 4.635 4.320 -0.000 0.000 0.208 24 A C 2.253 179.870 177.584 0.055 0.000 1.177 24 A CA 1.411 53.475 52.037 0.045 0.000 0.804 24 A CB -0.496 18.523 19.000 0.032 0.000 0.823 24 A HN 0.832 nan 8.150 nan 0.000 0.482 25 G N -1.226 107.610 108.800 0.060 0.000 2.421 25 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 25 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 25 G C 1.362 176.322 174.900 0.099 0.000 1.143 25 G CA 1.064 46.198 45.100 0.056 0.000 0.784 25 G HN 0.696 nan 8.290 nan 0.000 0.541 26 H N 0.622 119.690 119.070 -0.003 0.000 2.563 26 H HA 0.182 4.738 4.556 -0.000 0.000 0.272 26 H C 2.035 177.369 175.328 0.009 0.000 1.005 26 H CA 0.521 56.567 56.048 -0.003 0.000 1.171 26 H CB 0.087 29.842 29.762 -0.011 0.000 1.351 26 H HN 0.298 nan 8.280 nan 0.000 0.602 27 R N -1.199 119.291 120.500 -0.017 0.000 2.535 27 R HA 0.219 4.559 4.340 -0.000 0.000 0.323 27 R C 0.787 177.100 176.300 0.023 0.000 0.979 27 R CA 0.358 56.420 56.100 -0.063 0.000 1.120 27 R CB 0.726 31.001 30.300 -0.042 0.000 1.306 27 R HN 0.305 nan 8.270 nan 0.000 0.540 28 G N 1.401 110.245 108.800 0.073 0.000 2.249 28 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.273 28 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.273 28 G C 0.363 175.402 174.900 0.231 0.000 1.036 28 G CA 0.350 45.556 45.100 0.177 0.000 0.824 28 G HN 0.756 nan 8.290 nan 0.000 0.504 29 G N -2.058 106.811 108.800 0.115 0.000 2.484 29 G HA2 0.346 4.306 3.960 -0.000 0.000 0.685 29 G HA3 0.346 4.306 3.960 -0.000 0.000 0.685 29 G C -0.540 174.392 174.900 0.053 0.000 1.294 29 G CA 0.024 45.181 45.100 0.095 0.000 0.879 29 G HN 0.921 nan 8.290 nan 0.000 0.646 30 R N 0.682 121.205 120.500 0.039 0.000 2.340 30 R HA 0.591 4.931 4.340 -0.000 0.000 0.300 30 R C 1.509 177.821 176.300 0.021 0.000 1.069 30 R CA 2.114 58.229 56.100 0.025 0.000 0.984 30 R CB 0.692 31.005 30.300 0.021 0.000 1.003 30 R HN 2.503 nan 8.270 nan 0.000 0.459 31 G N 2.976 111.786 108.800 0.017 0.000 2.583 31 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 31 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 31 G C -0.007 174.907 174.900 0.023 0.000 1.203 31 G CA 0.322 45.434 45.100 0.019 0.000 0.987 31 G HN 0.658 nan 8.290 nan 0.000 0.554 32 D N 2.451 122.864 120.400 0.023 0.000 2.352 32 D HA 0.442 5.082 4.640 -0.000 0.000 0.236 32 D C 1.388 177.649 176.300 -0.064 0.000 1.148 32 D CA 0.854 54.863 54.000 0.014 0.000 0.844 32 D CB -0.384 40.438 40.800 0.037 0.000 0.933 32 D HN 0.849 nan 8.370 nan 0.000 0.507 33 A N -0.314 122.488 122.820 -0.030 0.000 2.540 33 A HA 0.376 4.696 4.320 -0.000 0.000 0.239 33 A C 1.588 179.109 177.584 -0.105 0.000 1.061 33 A CA 0.799 52.822 52.037 -0.024 0.000 0.758 33 A CB 0.075 19.100 19.000 0.042 0.000 0.991 33 A HN 0.379 nan 8.150 nan 0.000 0.502 34 G N 2.170 110.907 108.800 -0.104 0.000 2.143 34 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 34 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 34 G C 0.732 175.427 174.900 -0.341 0.000 0.981 34 G CA 0.838 45.781 45.100 -0.261 0.000 0.665 34 G HN 1.572 nan 8.290 nan 0.000 0.528 35 R N 1.028 121.313 120.500 -0.358 0.000 2.397 35 R HA 0.096 4.436 4.340 -0.000 0.000 0.213 35 R C 1.273 177.427 176.300 -0.243 0.000 1.102 35 R CA 1.824 57.567 56.100 -0.594 0.000 1.040 35 R CB -0.301 29.455 30.300 -0.906 0.000 0.844 35 R HN 0.505 nan 8.270 nan 0.000 0.478 36 D N -1.963 118.384 120.400 -0.090 0.000 2.562 36 D HA 0.140 4.780 4.640 -0.000 0.000 0.246 36 D C 0.272 176.625 176.300 0.088 0.000 1.347 36 D CA -0.346 53.670 54.000 0.026 0.000 0.800 36 D CB 0.385 41.176 40.800 -0.015 0.000 1.111 36 D HN -0.014 nan 8.370 nan 0.000 0.508 37 K N 0.391 120.862 120.400 0.117 0.000 4.355 37 K HA 0.111 4.431 4.320 -0.000 0.000 0.265 37 K C 1.770 178.563 176.600 0.322 0.000 1.289 37 K CA 0.127 56.543 56.287 0.216 0.000 1.755 37 K CB -0.579 32.079 32.500 0.262 0.000 2.770 37 K HN 0.094 nan 8.250 nan 0.000 0.626 38 H N 1.362 120.521 119.070 0.149 0.000 2.524 38 H HA 0.167 4.723 4.556 -0.000 0.000 0.282 38 H C -0.145 175.240 175.328 0.095 0.000 1.016 38 H CA 0.779 56.906 56.048 0.130 0.000 1.270 38 H CB 0.205 30.006 29.762 0.065 0.000 1.394 38 H HN 0.336 nan 8.280 nan 0.000 0.568 39 E N 0.786 120.850 120.200 -0.226 0.000 3.157 39 E HA 0.103 4.453 4.350 -0.000 0.000 0.203 39 E C 0.299 176.875 176.600 -0.040 0.000 0.982 39 E CA -0.447 55.863 56.400 -0.149 0.000 1.217 39 E CB -0.020 29.544 29.700 -0.228 0.000 1.123 39 E HN 0.387 nan 8.360 nan 0.000 0.457 40 F N 0.119 120.122 119.950 0.087 0.000 2.293 40 F HA -0.038 4.488 4.527 -0.000 0.000 0.300 40 F C 1.059 176.937 175.800 0.131 0.000 1.086 40 F CA 0.364 58.374 58.000 0.016 0.000 1.375 40 F CB -0.836 38.118 39.000 -0.077 0.000 1.045 40 F HN 0.012 nan 8.300 nan 0.000 0.516 41 H N 2.851 121.474 119.070 -0.745 0.000 3.192 41 H HA -0.047 4.509 4.556 -0.000 0.000 0.295 41 H C 0.157 175.444 175.328 -0.067 0.000 0.943 41 H CA 0.788 56.600 56.048 -0.395 0.000 1.416 41 H CB -0.574 28.903 29.762 -0.477 0.000 1.434 41 H HN 0.490 nan 8.280 nan 0.000 0.565 42 N N 2.053 120.812 118.700 0.097 0.000 2.746 42 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 42 N C -1.228 174.225 175.510 -0.097 0.000 1.055 42 N CA 0.106 53.158 53.050 0.003 0.000 0.699 42 N CB -1.122 37.330 38.487 -0.057 0.000 0.919 42 N HN 0.671 nan 8.380 nan 0.000 0.548 43 H N 0.069 119.167 119.070 0.047 0.000 3.240 43 H HA 0.147 4.703 4.556 -0.000 0.000 0.326 43 H C -0.729 174.625 175.328 0.043 0.000 1.015 43 H CA -0.666 55.404 56.048 0.037 0.000 1.504 43 H CB 0.794 30.581 29.762 0.042 0.000 1.754 43 H HN 0.128 nan 8.280 nan 0.000 0.505 44 E N 5.116 125.383 120.200 0.112 0.000 2.900 44 E HA -0.063 4.287 4.350 -0.000 0.000 0.259 44 E C -1.895 174.759 176.600 0.090 0.000 0.918 44 E CA -0.704 55.743 56.400 0.079 0.000 0.960 44 E CB 0.225 29.954 29.700 0.049 0.000 0.908 44 E HN 0.443 nan 8.360 nan 0.000 0.511 45 P HA -0.097 nan 4.420 nan 0.000 0.269 45 P C 0.081 177.401 177.300 0.034 0.000 1.205 45 P CA 0.359 63.487 63.100 0.046 0.000 0.780 45 P CB 0.591 32.306 31.700 0.025 0.000 0.858 46 L N 0.559 121.794 121.223 0.019 0.000 2.472 46 L HA 0.543 4.883 4.340 -0.000 0.000 0.260 46 L C 1.312 178.188 176.870 0.010 0.000 1.209 46 L CA 0.527 55.374 54.840 0.012 0.000 0.817 46 L CB -0.471 41.589 42.059 0.001 0.000 1.106 46 L HN 0.833 nan 8.230 nan 0.000 0.479 47 G N 0.641 109.447 108.800 0.010 0.000 2.406 47 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.680 47 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.680 47 G C -1.505 173.404 174.900 0.015 0.000 1.338 47 G CA -0.943 44.163 45.100 0.010 0.000 0.941 47 G HN 0.489 nan 8.290 nan 0.000 0.633 48 K N -0.495 119.915 120.400 0.017 0.000 2.156 48 K HA 0.794 5.114 4.320 -0.000 0.000 0.250 48 K C -0.389 176.228 176.600 0.028 0.000 0.955 48 K CA -0.687 55.614 56.287 0.023 0.000 0.855 48 K CB 2.017 34.533 32.500 0.026 0.000 1.101 48 K HN 0.679 nan 8.250 nan 0.000 0.434 49 S N 0.687 116.408 115.700 0.035 0.000 2.649 49 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 49 S C -0.342 174.295 174.600 0.061 0.000 1.176 49 S CA 0.302 58.527 58.200 0.042 0.000 0.988 49 S CB 0.756 63.974 63.200 0.030 0.000 1.071 49 S HN 0.988 nan 8.310 nan 0.000 0.478 50 G N 3.617 112.475 108.800 0.097 0.000 2.698 50 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.233 50 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.233 50 G C -0.577 174.473 174.900 0.251 0.000 1.352 50 G CA 0.252 45.457 45.100 0.176 0.000 0.879 50 G HN 1.905 nan 8.290 nan 0.000 0.567 51 F N -2.044 117.907 119.950 0.001 0.000 2.692 51 F HA 0.927 5.454 4.527 -0.000 0.000 0.320 51 F C -0.443 175.357 175.800 0.001 0.000 1.123 51 F CA -1.425 56.576 58.000 0.001 0.000 0.961 51 F CB 1.575 40.576 39.000 0.001 0.000 1.383 51 F HN 0.601 nan 8.300 nan 0.000 0.483 52 K N 1.238 121.528 120.400 -0.183 0.000 2.375 52 K HA 0.519 4.839 4.320 -0.000 0.000 0.249 52 K C -1.248 175.261 176.600 -0.152 0.000 0.942 52 K CA -1.036 55.075 56.287 -0.293 0.000 0.806 52 K CB 2.813 35.244 32.500 -0.115 0.000 1.227 52 K HN 0.621 nan 8.250 nan 0.000 0.430 53 R N 2.130 122.517 120.500 -0.188 0.000 2.486 53 R HA 0.299 4.639 4.340 -0.000 0.000 0.286 53 R C -2.257 174.034 176.300 -0.014 0.000 0.999 53 R CA -1.933 54.153 56.100 -0.023 0.000 0.993 53 R CB 0.641 30.927 30.300 -0.025 0.000 1.084 53 R HN 0.414 nan 8.270 nan 0.000 0.487 54 P HA -0.120 nan 4.420 nan 0.000 0.261 54 P C -0.173 177.124 177.300 -0.006 0.000 1.173 54 P CA 0.429 63.535 63.100 0.010 0.000 0.760 54 P CB 0.683 32.396 31.700 0.021 0.000 0.783 55 Q N 3.168 122.960 119.800 -0.013 0.000 2.082 55 Q HA -0.235 4.104 4.340 -0.000 0.000 0.211 55 Q C 1.709 177.699 176.000 -0.017 0.000 1.002 55 Q CA 2.266 58.057 55.803 -0.021 0.000 0.868 55 Q CB -0.472 28.254 28.738 -0.020 0.000 0.931 55 Q HN 0.635 nan 8.270 nan 0.000 0.414 56 K N 0.203 120.597 120.400 -0.010 0.000 2.616 56 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 56 K C 0.887 177.485 176.600 -0.004 0.000 1.031 56 K CA 0.694 56.976 56.287 -0.008 0.000 1.004 56 K CB 0.314 32.812 32.500 -0.003 0.000 0.810 56 K HN 0.014 nan 8.250 nan 0.000 0.497 57 V N 0.902 120.815 119.914 -0.002 0.000 3.427 57 V HA 0.047 4.167 4.120 -0.000 0.000 0.305 57 V C 0.049 176.142 176.094 -0.002 0.000 1.412 57 V CA -0.168 62.135 62.300 0.005 0.000 1.086 57 V CB -0.082 31.751 31.823 0.017 0.000 0.964 57 V HN 0.308 nan 8.190 nan 0.000 0.439 58 Q N 0.942 120.732 119.800 -0.017 0.000 2.271 58 Q HA 0.486 4.826 4.340 -0.000 0.000 0.258 58 Q C -0.607 175.367 176.000 -0.042 0.000 0.936 58 Q CA -0.154 55.631 55.803 -0.030 0.000 0.909 58 Q CB 2.073 30.785 28.738 -0.043 0.000 1.253 58 Q HN 0.493 nan 8.270 nan 0.000 0.440 59 E N 1.646 121.817 120.200 -0.049 0.000 2.231 59 E HA 0.187 4.537 4.350 -0.000 0.000 0.277 59 E C -0.878 175.629 176.600 -0.155 0.000 0.999 59 E CA -0.405 55.940 56.400 -0.092 0.000 0.827 59 E CB 1.460 31.124 29.700 -0.060 0.000 1.101 59 E HN 0.406 nan 8.360 nan 0.000 0.393 60 E N 2.087 122.153 120.200 -0.223 0.000 2.207 60 E HA 0.397 4.747 4.350 -0.000 0.000 0.250 60 E C -1.395 174.979 176.600 -0.377 0.000 0.890 60 E CA -0.678 55.582 56.400 -0.233 0.000 0.749 60 E CB 0.948 30.557 29.700 -0.152 0.000 1.193 60 E HN 0.572 nan 8.360 nan 0.000 0.423 61 A N 3.230 125.782 122.820 -0.448 0.000 2.440 61 A HA 0.549 4.869 4.320 -0.000 0.000 0.251 61 A C 0.072 177.521 177.584 -0.225 0.000 1.089 61 A CA 0.082 51.798 52.037 -0.535 0.000 0.779 61 A CB 0.720 19.538 19.000 -0.303 0.000 1.022 61 A HN 0.646 nan 8.150 nan 0.000 0.492 62 A N 3.110 125.834 122.820 -0.160 0.000 2.341 62 A HA 0.587 4.906 4.320 -0.000 0.000 0.326 62 A C 0.616 178.179 177.584 -0.034 0.000 1.402 62 A CA 0.124 52.114 52.037 -0.079 0.000 0.957 62 A CB -0.484 18.477 19.000 -0.064 0.000 1.151 62 A HN 1.300 nan 8.150 nan 0.000 0.533 63 T N 0.158 114.695 114.554 -0.029 0.000 2.934 63 T HA 0.746 5.096 4.350 -0.000 0.000 0.283 63 T C -0.211 174.479 174.700 -0.016 0.000 1.005 63 T CA -0.677 61.414 62.100 -0.014 0.000 1.041 63 T CB 1.261 70.127 68.868 -0.004 0.000 1.042 63 T HN 0.797 nan 8.240 nan 0.000 0.505 64 I N 0.693 121.254 120.570 -0.014 0.000 2.722 64 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 64 I C -1.549 174.571 176.117 0.005 0.000 1.267 64 I CA -0.813 60.483 61.300 -0.008 0.000 1.036 64 I CB 2.110 40.103 38.000 -0.011 0.000 1.281 64 I HN 0.676 nan 8.210 nan 0.000 0.423 65 D N 5.496 125.903 120.400 0.011 0.000 2.283 65 D HA 0.169 4.809 4.640 -0.000 0.000 0.248 65 D C 1.318 177.636 176.300 0.030 0.000 1.072 65 D CA -0.093 53.921 54.000 0.023 0.000 0.929 65 D CB 2.361 43.172 40.800 0.019 0.000 1.182 65 D HN 0.473 nan 8.370 nan 0.000 0.433 66 V N 1.944 121.885 119.914 0.046 0.000 2.287 66 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 66 V C 2.332 178.447 176.094 0.034 0.000 1.053 66 V CA 1.864 64.195 62.300 0.052 0.000 1.027 66 V CB -0.691 31.171 31.823 0.065 0.000 0.646 66 V HN 0.649 nan 8.190 nan 0.000 0.447 67 R N 0.647 121.165 120.500 0.030 0.000 2.178 67 R HA -0.316 4.024 4.340 -0.000 0.000 0.257 67 R C 2.423 178.730 176.300 0.012 0.000 1.163 67 R CA 2.540 58.654 56.100 0.023 0.000 0.981 67 R CB -0.483 29.828 30.300 0.018 0.000 0.878 67 R HN 0.824 nan 8.270 nan 0.000 0.454 68 E N 0.180 120.384 120.200 0.006 0.000 2.046 68 E HA -0.143 4.206 4.350 -0.000 0.000 0.190 68 E C 2.095 178.683 176.600 -0.020 0.000 0.982 68 E CA 1.287 57.683 56.400 -0.006 0.000 0.800 68 E CB -0.067 29.629 29.700 -0.007 0.000 0.756 68 E HN 0.451 nan 8.360 nan 0.000 0.449 69 I N 1.163 121.724 120.570 -0.015 0.000 2.076 69 I HA -0.293 3.877 4.170 -0.000 0.000 0.237 69 I C 2.383 178.456 176.117 -0.072 0.000 1.059 69 I CA 1.786 63.064 61.300 -0.036 0.000 1.317 69 I CB -0.541 37.455 38.000 -0.008 0.000 1.037 69 I HN 0.149 nan 8.210 nan 0.000 0.398 70 D N 0.845 121.225 120.400 -0.033 0.000 2.172 70 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 70 D C 2.041 178.320 176.300 -0.036 0.000 0.999 70 D CA 1.493 55.485 54.000 -0.013 0.000 0.856 70 D CB -0.000 40.855 40.800 0.092 0.000 0.934 70 D HN 0.335 nan 8.370 nan 0.000 0.453 71 E N -0.906 119.282 120.200 -0.020 0.000 2.338 71 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 71 E C 0.509 177.069 176.600 -0.066 0.000 1.007 71 E CA 0.542 56.931 56.400 -0.018 0.000 0.849 71 E CB 0.089 29.784 29.700 -0.009 0.000 0.774 71 E HN 0.415 nan 8.360 nan 0.000 0.506 72 N N 0.044 118.674 118.700 -0.118 0.000 2.299 72 N HA 0.007 4.747 4.740 -0.000 0.000 0.246 72 N C 1.495 176.860 175.510 -0.241 0.000 1.254 72 N CA 0.240 53.205 53.050 -0.141 0.000 0.879 72 N CB 1.179 39.611 38.487 -0.091 0.000 1.214 72 N HN 0.010 nan 8.380 nan 0.000 0.510 73 V N -0.183 119.486 119.914 -0.409 0.000 2.252 73 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 73 V C 2.716 178.422 176.094 -0.647 0.000 1.056 73 V CA 2.503 64.400 62.300 -0.672 0.000 1.022 73 V CB -1.840 29.241 31.823 -1.236 0.000 0.641 73 V HN 0.328 nan 8.190 nan 0.000 0.445 74 T N 0.331 114.560 114.554 -0.541 0.000 2.622 74 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 74 T C 1.985 176.605 174.700 -0.133 0.000 1.047 74 T CA 2.115 64.059 62.100 -0.259 0.000 1.159 74 T CB -1.033 67.768 68.868 -0.113 0.000 0.863 74 T HN 0.487 nan 8.240 nan 0.000 0.422 75 L N 0.570 121.720 121.223 -0.122 0.000 2.137 75 L HA -0.001 4.339 4.340 -0.000 0.000 0.213 75 L C 1.883 178.715 176.870 -0.064 0.000 1.085 75 L CA 1.091 55.888 54.840 -0.072 0.000 0.760 75 L CB -1.051 40.968 42.059 -0.067 0.000 0.893 75 L HN 0.305 nan 8.230 nan 0.000 0.434 76 L N 0.800 121.964 121.223 -0.098 0.000 2.821 76 L HA 0.120 4.460 4.340 -0.000 0.000 0.239 76 L C 2.015 178.870 176.870 -0.026 0.000 1.391 76 L CA -0.460 54.341 54.840 -0.066 0.000 1.231 76 L CB -0.314 41.691 42.059 -0.089 0.000 1.598 76 L HN 0.136 nan 8.230 nan 0.000 0.428 77 A N 0.740 123.557 122.820 -0.005 0.000 2.084 77 A HA -0.128 4.192 4.320 -0.000 0.000 0.221 77 A C 1.928 179.536 177.584 0.040 0.000 1.161 77 A CA 1.534 53.592 52.037 0.035 0.000 0.653 77 A CB -0.139 18.878 19.000 0.029 0.000 0.802 77 A HN 0.543 nan 8.150 nan 0.000 0.457 78 A N -0.089 122.744 122.820 0.021 0.000 2.840 78 A HA 0.429 4.749 4.320 -0.000 0.000 0.269 78 A C -0.431 177.168 177.584 0.026 0.000 1.439 78 A CA -0.164 51.886 52.037 0.021 0.000 1.083 78 A CB -0.198 18.809 19.000 0.011 0.000 1.019 78 A HN 0.322 nan 8.150 nan 0.000 0.607 79 D N 0.333 120.760 120.400 0.045 0.000 2.861 79 D HA 0.135 4.774 4.640 -0.000 0.000 0.216 79 D C -1.557 174.801 176.300 0.098 0.000 1.323 79 D CA -0.438 53.596 54.000 0.056 0.000 0.917 79 D CB 1.180 42.003 40.800 0.037 0.000 1.582 79 D HN 0.162 nan 8.370 nan 0.000 0.576 80 D N 0.485 120.932 120.400 0.078 0.000 3.968 80 D HA -0.095 4.545 4.640 -0.000 0.000 0.171 80 D C -0.120 176.245 176.300 0.108 0.000 1.016 80 D CA 1.070 55.114 54.000 0.075 0.000 0.663 80 D CB 0.489 41.324 40.800 0.058 0.000 1.137 80 D HN -0.041 nan 8.370 nan 0.000 0.571 81 V N 2.328 122.262 119.914 0.032 0.000 2.250 81 V HA 0.562 4.682 4.120 -0.000 0.000 0.268 81 V C 0.772 176.781 176.094 -0.143 0.000 1.043 81 V CA -0.585 61.657 62.300 -0.098 0.000 0.814 81 V CB 0.815 32.564 31.823 -0.123 0.000 1.072 81 V HN 0.702 nan 8.190 nan 0.000 0.451 82 A N 3.957 126.701 122.820 -0.127 0.000 2.388 82 A HA 0.634 4.954 4.320 -0.000 0.000 0.280 82 A C 0.741 178.242 177.584 -0.139 0.000 1.377 82 A CA -0.434 51.546 52.037 -0.095 0.000 0.863 82 A CB 0.198 19.173 19.000 -0.041 0.000 1.416 82 A HN 0.861 nan 8.150 nan 0.000 0.517 90 R N 1.872 122.487 120.500 0.192 0.000 2.476 90 R HA 0.839 5.179 4.340 -0.000 0.000 0.305 90 R C -2.332 174.031 176.300 0.106 0.000 0.965 90 R CA -0.599 55.570 56.100 0.116 0.000 0.867 90 R CB 2.124 32.466 30.300 0.069 0.000 1.176 90 R HN 0.700 nan 8.270 nan 0.000 0.447 91 V N 3.776 123.744 119.914 0.091 0.000 2.760 91 V HA 0.311 4.431 4.120 -0.000 0.000 0.309 91 V C -1.279 174.857 176.094 0.070 0.000 1.077 91 V CA -0.789 61.552 62.300 0.069 0.000 0.910 91 V CB 2.055 33.907 31.823 0.047 0.000 1.008 91 V HN 0.821 nan 8.190 nan 0.000 0.424 92 D N 4.908 125.341 120.400 0.055 0.000 2.393 92 D HA 0.200 4.840 4.640 -0.000 0.000 0.232 92 D C 1.169 177.492 176.300 0.039 0.000 1.192 92 D CA 0.060 54.093 54.000 0.054 0.000 0.882 92 D CB 1.772 42.597 40.800 0.041 0.000 1.038 92 D HN 0.391 nan 8.370 nan 0.000 0.499 93 V N 5.680 125.619 119.914 0.043 0.000 2.278 93 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 93 V C 2.532 178.626 176.094 0.000 0.000 1.062 93 V CA 1.863 64.172 62.300 0.015 0.000 1.038 93 V CB -0.547 31.269 31.823 -0.011 0.000 0.646 93 V HN 0.613 nan 8.190 nan 0.000 0.447 94 R N 0.103 120.603 120.500 -0.001 0.000 2.174 94 R HA -0.221 4.119 4.340 -0.000 0.000 0.253 94 R C 1.931 178.231 176.300 0.001 0.000 1.165 94 R CA 1.940 58.040 56.100 -0.001 0.000 0.984 94 R CB -0.490 29.813 30.300 0.006 0.000 0.873 94 R HN 0.633 nan 8.270 nan 0.000 0.456 95 D N -0.539 119.864 120.400 0.006 0.000 2.323 95 D HA -0.039 4.601 4.640 -0.000 0.000 0.209 95 D C 1.734 178.034 176.300 -0.001 0.000 0.973 95 D CA 0.734 54.736 54.000 0.004 0.000 0.874 95 D CB 0.314 41.120 40.800 0.009 0.000 0.930 95 D HN 0.094 nan 8.370 nan 0.000 0.521 96 V N 0.815 120.728 119.914 -0.002 0.000 2.426 96 V HA -0.054 4.065 4.120 -0.000 0.000 0.242 96 V C 1.227 177.314 176.094 -0.012 0.000 1.036 96 V CA 0.467 62.763 62.300 -0.008 0.000 1.044 96 V CB 0.045 31.863 31.823 -0.009 0.000 0.688 96 V HN -0.074 nan 8.190 nan 0.000 0.462 97 V N 2.187 122.093 119.914 -0.012 0.000 2.485 97 V HA 0.032 4.152 4.120 -0.000 0.000 0.287 97 V C 0.440 176.525 176.094 -0.016 0.000 1.022 97 V CA -0.041 62.250 62.300 -0.016 0.000 1.067 97 V CB -0.185 31.626 31.823 -0.019 0.000 0.967 97 V HN 0.526 nan 8.190 nan 0.000 0.479 98 E N 3.361 123.551 120.200 -0.017 0.000 2.369 98 E HA 0.327 4.676 4.350 -0.000 0.000 0.255 98 E C 0.488 177.075 176.600 -0.021 0.000 1.172 98 E CA -0.265 56.125 56.400 -0.017 0.000 0.932 98 E CB 0.289 29.979 29.700 -0.017 0.000 1.040 98 E HN 0.777 nan 8.360 nan 0.000 0.454 99 E N -1.171 119.016 120.200 -0.022 0.000 3.496 99 E HA -0.309 4.041 4.350 -0.000 0.000 0.300 99 E C 0.454 177.035 176.600 -0.032 0.000 0.877 99 E CA 0.585 56.968 56.400 -0.028 0.000 1.050 99 E CB -1.648 28.033 29.700 -0.032 0.000 1.532 99 E HN 0.516 nan 8.360 nan 0.000 0.447 100 A N 0.189 122.994 122.820 -0.025 0.000 2.238 100 A HA -0.061 4.259 4.320 -0.000 0.000 0.208 100 A C 1.495 179.066 177.584 -0.020 0.000 1.177 100 A CA 0.971 52.994 52.037 -0.023 0.000 0.804 100 A CB 0.137 19.128 19.000 -0.015 0.000 0.823 100 A HN 0.287 nan 8.150 nan 0.000 0.482 101 D N 1.000 121.387 120.400 -0.021 0.000 2.255 101 D HA -0.117 4.523 4.640 -0.000 0.000 0.224 101 D C 0.932 177.217 176.300 -0.025 0.000 0.997 101 D CA 1.208 55.197 54.000 -0.017 0.000 0.906 101 D CB -0.708 40.083 40.800 -0.014 0.000 1.047 101 D HN 0.582 nan 8.370 nan 0.000 0.458 102 D N 1.770 122.152 120.400 -0.030 0.000 2.389 102 D HA -0.048 4.592 4.640 -0.000 0.000 0.221 102 D C 0.679 176.945 176.300 -0.056 0.000 0.974 102 D CA 0.233 54.211 54.000 -0.037 0.000 0.923 102 D CB -0.192 40.586 40.800 -0.036 0.000 0.892 102 D HN 0.031 nan 8.370 nan 0.000 0.518 103 A N 0.957 123.739 122.820 -0.064 0.000 2.388 103 A HA 0.037 4.357 4.320 -0.000 0.000 0.257 103 A C 0.986 178.503 177.584 -0.112 0.000 1.095 103 A CA -0.389 51.585 52.037 -0.105 0.000 0.791 103 A CB 0.713 19.654 19.000 -0.098 0.000 1.029 103 A HN -0.065 nan 8.150 nan 0.000 0.489 104 D N -0.175 120.104 120.400 -0.202 0.000 2.363 104 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 104 D C -0.718 175.538 176.300 -0.073 0.000 0.994 104 D CA 1.398 55.298 54.000 -0.167 0.000 0.890 104 D CB -0.006 40.653 40.800 -0.235 0.000 0.906 104 D HN 0.575 nan 8.370 nan 0.000 0.530 105 Y N -4.024 116.254 120.300 -0.036 0.000 2.860 105 Y HA 0.226 4.776 4.550 -0.000 0.000 0.389 105 Y C -1.929 173.932 175.900 -0.065 0.000 1.143 105 Y CA -1.486 56.586 58.100 -0.047 0.000 1.330 105 Y CB 0.095 38.526 38.460 -0.048 0.000 1.481 105 Y HN -0.335 nan 8.280 nan 0.000 0.511 106 V N 3.076 123.119 119.914 0.215 0.000 2.394 106 V HA 0.572 4.692 4.120 -0.000 0.000 0.282 106 V C -0.214 175.897 176.094 0.029 0.000 1.031 106 V CA -0.671 61.679 62.300 0.084 0.000 0.881 106 V CB 1.330 33.150 31.823 -0.005 0.000 0.982 106 V HN 0.754 nan 8.190 nan 0.000 0.451 107 K N 3.904 124.315 120.400 0.019 0.000 2.345 107 K HA 0.681 5.001 4.320 -0.000 0.000 0.255 107 K C -1.424 175.090 176.600 -0.144 0.000 0.934 107 K CA -0.591 55.634 56.287 -0.104 0.000 0.801 107 K CB 2.149 34.687 32.500 0.064 0.000 1.137 107 K HN 0.458 nan 8.250 nan 0.000 0.424 108 V N 5.909 125.655 119.914 -0.280 0.000 2.406 108 V HA 0.299 4.419 4.120 -0.000 0.000 0.272 108 V C 0.053 176.155 176.094 0.013 0.000 1.043 108 V CA -0.661 61.575 62.300 -0.106 0.000 0.915 108 V CB 0.875 32.679 31.823 -0.032 0.000 0.988 108 V HN 0.687 nan 8.190 nan 0.000 0.466 109 L N 3.665 124.907 121.223 0.032 0.000 2.344 109 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 109 L C 0.986 177.895 176.870 0.063 0.000 1.035 109 L CA -0.459 54.410 54.840 0.048 0.000 0.807 109 L CB 1.552 43.629 42.059 0.029 0.000 1.237 109 L HN 0.742 nan 8.230 nan 0.000 0.442 110 G N 1.516 110.355 108.800 0.064 0.000 3.964 110 G HA2 0.519 4.479 3.960 -0.000 0.000 0.289 110 G HA3 0.519 4.479 3.960 -0.000 0.000 0.289 110 G C -0.198 174.727 174.900 0.041 0.000 1.176 110 G CA -0.119 45.016 45.100 0.059 0.000 1.553 110 G HN 0.621 nan 8.290 nan 0.000 0.588 111 A N 0.952 123.792 122.820 0.034 0.000 2.256 111 A HA 0.946 5.266 4.320 -0.000 0.000 0.317 111 A C 0.695 178.293 177.584 0.024 0.000 1.318 111 A CA 0.140 52.192 52.037 0.025 0.000 0.894 111 A CB 0.598 19.610 19.000 0.020 0.000 1.165 111 A HN 1.967 nan 8.150 nan 0.000 0.525 112 G N 1.559 110.372 108.800 0.022 0.000 2.373 112 G HA2 0.095 4.055 3.960 -0.000 0.000 0.634 112 G HA3 0.095 4.055 3.960 -0.000 0.000 0.634 112 G C -0.789 174.124 174.900 0.023 0.000 1.267 112 G CA -0.758 44.354 45.100 0.020 0.000 1.008 112 G HN 0.906 nan 8.290 nan 0.000 0.497 113 Q N -1.510 118.303 119.800 0.022 0.000 2.193 113 Q HA 0.670 5.010 4.340 -0.000 0.000 0.246 113 Q C -0.412 175.609 176.000 0.035 0.000 0.959 113 Q CA -0.830 54.986 55.803 0.022 0.000 0.904 113 Q CB 2.363 31.108 28.738 0.013 0.000 1.238 113 Q HN 0.611 nan 8.270 nan 0.000 0.469 114 V N 1.951 121.886 119.914 0.034 0.000 2.385 114 V HA 0.289 4.409 4.120 -0.000 0.000 0.277 114 V C -0.406 175.707 176.094 0.032 0.000 1.012 114 V CA -0.603 61.733 62.300 0.059 0.000 0.832 114 V CB 0.989 32.849 31.823 0.062 0.000 1.028 114 V HN 0.682 nan 8.190 nan 0.000 0.436 115 R N 3.373 123.876 120.500 0.005 0.000 3.351 115 R HA 0.455 4.795 4.340 -0.000 0.000 0.296 115 R C -0.172 175.825 176.300 -0.505 0.000 1.427 115 R CA -0.118 55.869 56.100 -0.189 0.000 1.257 115 R CB -0.018 30.145 30.300 -0.229 0.000 1.378 115 R HN 0.704 nan 8.270 nan 0.000 0.610 116 H N -0.329 118.772 119.070 0.052 0.000 2.981 116 H HA 0.163 4.719 4.556 -0.000 0.000 0.327 116 H C -0.856 174.535 175.328 0.105 0.000 1.342 116 H CA -0.897 55.213 56.048 0.103 0.000 1.123 116 H CB 1.381 31.208 29.762 0.107 0.000 1.851 116 H HN 0.136 nan 8.280 nan 0.000 0.531 117 E N 1.993 122.366 120.200 0.288 0.000 2.044 117 E HA 0.341 4.691 4.350 -0.000 0.000 0.282 117 E C -0.477 176.248 176.600 0.208 0.000 1.031 117 E CA -0.266 56.239 56.400 0.175 0.000 0.824 117 E CB 1.004 30.774 29.700 0.115 0.000 1.076 117 E HN 0.140 nan 8.360 nan 0.000 0.395 118 L N 2.586 123.898 121.223 0.148 0.000 2.322 118 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 118 L C -0.054 176.864 176.870 0.080 0.000 1.014 118 L CA -0.650 54.270 54.840 0.133 0.000 0.815 118 L CB 1.927 44.052 42.059 0.110 0.000 1.247 118 L HN 0.390 nan 8.230 nan 0.000 0.421 119 T N 4.574 119.178 114.554 0.084 0.000 3.042 119 T HA 0.503 4.853 4.350 -0.000 0.000 0.356 119 T C -0.162 174.581 174.700 0.072 0.000 1.233 119 T CA -0.351 61.780 62.100 0.051 0.000 1.038 119 T CB 0.094 68.989 68.868 0.045 0.000 1.089 119 T HN 0.246 nan 8.240 nan 0.000 0.531 120 L N 3.737 125.005 121.223 0.076 0.000 2.307 120 L HA 0.616 4.956 4.340 -0.000 0.000 0.282 120 L C -0.098 176.915 176.870 0.239 0.000 1.051 120 L CA -0.866 54.072 54.840 0.163 0.000 0.804 120 L CB 1.400 43.612 42.059 0.255 0.000 1.197 120 L HN 0.453 nan 8.230 nan 0.000 0.431 121 I N 3.011 123.721 120.570 0.234 0.000 2.382 121 I HA 0.667 4.837 4.170 -0.000 0.000 0.285 121 I C -0.062 176.173 176.117 0.196 0.000 1.007 121 I CA -0.108 61.337 61.300 0.242 0.000 1.142 121 I CB 1.603 39.678 38.000 0.124 0.000 1.289 121 I HN 0.751 nan 8.210 nan 0.000 0.453 122 A N 4.678 127.627 122.820 0.215 0.000 2.583 122 A HA 0.471 4.791 4.320 -0.000 0.000 0.289 122 A C -0.119 177.361 177.584 -0.174 0.000 1.151 122 A CA -0.569 51.364 52.037 -0.173 0.000 0.695 122 A CB 1.310 19.901 19.000 -0.683 0.000 1.290 122 A HN 0.618 nan 8.150 nan 0.000 0.419 123 D N -0.212 120.052 120.400 -0.227 0.000 2.323 123 D HA 0.130 4.770 4.640 -0.000 0.000 0.209 123 D C -0.544 175.588 176.300 -0.280 0.000 0.973 123 D CA 1.585 55.474 54.000 -0.184 0.000 0.874 123 D CB 0.419 41.131 40.800 -0.146 0.000 0.930 123 D HN 0.546 nan 8.370 nan 0.000 0.521 124 D N -1.532 118.599 120.400 -0.449 0.000 2.734 124 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 124 D C -1.742 174.243 176.300 -0.525 0.000 1.222 124 D CA -0.524 53.276 54.000 -0.334 0.000 0.761 124 D CB 0.861 41.453 40.800 -0.348 0.000 1.569 124 D HN -0.305 nan 8.370 nan 0.000 0.477 125 F N 0.558 120.487 119.950 -0.035 0.000 2.620 125 F HA 0.619 5.146 4.527 -0.000 0.000 0.320 125 F C 0.762 176.558 175.800 -0.007 0.000 1.069 125 F CA -0.810 57.184 58.000 -0.009 0.000 0.953 125 F CB 1.815 40.812 39.000 -0.006 0.000 1.322 125 F HN 0.247 nan 8.300 nan 0.000 0.479 126 S N -0.872 114.947 115.700 0.199 0.000 2.672 126 S HA 0.267 4.736 4.470 -0.000 0.000 0.276 126 S C 0.831 175.493 174.600 0.103 0.000 1.207 126 S CA -0.562 57.706 58.200 0.114 0.000 1.002 126 S CB 1.497 64.745 63.200 0.080 0.000 0.998 126 S HN 0.826 nan 8.310 nan 0.000 0.542 127 E N 1.094 121.332 120.200 0.064 0.000 2.153 127 E HA -0.113 4.236 4.350 -0.000 0.000 0.194 127 E C 1.812 178.435 176.600 0.038 0.000 0.988 127 E CA 1.210 57.635 56.400 0.042 0.000 0.811 127 E CB -0.803 28.915 29.700 0.030 0.000 0.746 127 E HN 0.909 nan 8.360 nan 0.000 0.466 128 G N 0.120 108.946 108.800 0.045 0.000 2.464 128 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 128 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 128 G C 1.535 176.464 174.900 0.049 0.000 1.138 128 G CA 0.555 45.678 45.100 0.039 0.000 0.793 128 G HN 0.357 nan 8.290 nan 0.000 0.539 129 A N 0.980 123.848 122.820 0.079 0.000 1.873 129 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 129 A C 2.368 179.986 177.584 0.056 0.000 1.186 129 A CA 1.509 53.610 52.037 0.107 0.000 0.616 129 A CB -0.341 18.788 19.000 0.214 0.000 0.823 129 A HN 0.310 nan 8.150 nan 0.000 0.442 130 R N -0.270 120.242 120.500 0.021 0.000 2.096 130 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 130 R C 2.223 178.503 176.300 -0.034 0.000 1.134 130 R CA 1.816 57.880 56.100 -0.060 0.000 0.917 130 R CB -0.495 29.765 30.300 -0.067 0.000 0.832 130 R HN 0.664 nan 8.270 nan 0.000 0.430 131 E N 0.514 120.706 120.200 -0.012 0.000 2.113 131 E HA -0.311 4.039 4.350 -0.000 0.000 0.210 131 E C 1.968 178.567 176.600 -0.003 0.000 1.040 131 E CA 1.872 58.268 56.400 -0.007 0.000 0.847 131 E CB -0.120 29.582 29.700 0.002 0.000 0.755 131 E HN 0.323 nan 8.360 nan 0.000 0.459 132 K N 0.266 120.671 120.400 0.008 0.000 2.057 132 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 132 K C 2.254 178.862 176.600 0.013 0.000 1.050 132 K CA 1.210 57.506 56.287 0.015 0.000 0.935 132 K CB -0.097 32.419 32.500 0.026 0.000 0.715 132 K HN 0.010 nan 8.250 nan 0.000 0.439 133 V N 2.018 121.936 119.914 0.007 0.000 2.427 133 V HA -0.213 3.906 4.120 -0.000 0.000 0.248 133 V C 1.954 178.041 176.094 -0.011 0.000 1.051 133 V CA 1.747 64.048 62.300 0.002 0.000 1.048 133 V CB -0.420 31.389 31.823 -0.025 0.000 0.666 133 V HN 0.334 nan 8.190 nan 0.000 0.456 134 E N 0.545 120.729 120.200 -0.027 0.000 2.051 134 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 134 E C 2.290 178.883 176.600 -0.011 0.000 0.979 134 E CA 0.964 57.348 56.400 -0.026 0.000 0.803 134 E CB -0.503 29.174 29.700 -0.038 0.000 0.761 134 E HN 0.592 nan 8.360 nan 0.000 0.451 135 G N 0.953 109.748 108.800 -0.008 0.000 2.615 135 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.213 135 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.213 135 G C 1.058 175.959 174.900 0.002 0.000 1.135 135 G CA 0.695 45.793 45.100 -0.003 0.000 0.772 135 G HN 0.273 nan 8.290 nan 0.000 0.542 136 A N -0.380 122.444 122.820 0.007 0.000 2.630 136 A HA 0.573 4.893 4.320 -0.000 0.000 0.290 136 A C 1.506 179.102 177.584 0.021 0.000 1.267 136 A CA 0.693 52.739 52.037 0.015 0.000 0.950 136 A CB -0.364 18.652 19.000 0.028 0.000 1.144 136 A HN 1.439 nan 8.150 nan 0.000 0.527 137 G N -0.830 107.977 108.800 0.011 0.000 2.295 137 G HA2 0.089 4.049 3.960 -0.000 0.000 0.287 137 G HA3 0.089 4.049 3.960 -0.000 0.000 0.287 137 G C 0.520 175.431 174.900 0.018 0.000 1.055 137 G CA 0.510 45.616 45.100 0.011 0.000 0.922 137 G HN 1.493 nan 8.290 nan 0.000 0.503 138 G N -1.286 107.521 108.800 0.011 0.000 2.816 138 G HA2 0.999 4.959 3.960 -0.000 0.000 0.288 138 G HA3 0.999 4.959 3.960 -0.000 0.000 0.288 138 G C -0.235 174.653 174.900 -0.020 0.000 1.334 138 G CA 0.364 45.471 45.100 0.010 0.000 0.978 138 G HN 1.699 nan 8.290 nan 0.000 0.493 139 S N -1.984 113.696 115.700 -0.032 0.000 2.564 139 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 139 S C -1.538 172.989 174.600 -0.122 0.000 1.124 139 S CA -0.747 57.410 58.200 -0.072 0.000 0.869 139 S CB 2.074 65.245 63.200 -0.049 0.000 1.105 139 S HN 0.812 nan 8.310 nan 0.000 0.472 140 V N 1.671 121.451 119.914 -0.224 0.000 2.444 140 V HA 0.468 4.588 4.120 -0.000 0.000 0.294 140 V C -0.748 175.149 176.094 -0.328 0.000 1.022 140 V CA -0.440 61.597 62.300 -0.438 0.000 0.850 140 V CB 1.517 32.809 31.823 -0.886 0.000 0.992 140 V HN 0.991 nan 8.190 nan 0.000 0.426 141 E N 4.234 124.348 120.200 -0.142 0.000 2.113 141 E HA 0.353 4.703 4.350 -0.000 0.000 0.273 141 E C -0.948 175.747 176.600 0.158 0.000 0.924 141 E CA -0.841 55.559 56.400 0.000 0.000 0.764 141 E CB 2.014 31.737 29.700 0.038 0.000 1.104 141 E HN 0.381 nan 8.360 nan 0.000 0.406 142 L N 3.551 124.858 121.223 0.141 0.000 2.360 142 L HA 0.132 4.472 4.340 -0.000 0.000 0.276 142 L C 0.133 177.076 176.870 0.121 0.000 1.121 142 L CA 0.448 55.422 54.840 0.224 0.000 0.845 142 L CB 0.821 42.967 42.059 0.146 0.000 1.143 142 L HN 0.454 nan 8.230 nan 0.000 0.452 143 T N 3.781 118.398 114.554 0.104 0.000 2.795 143 T HA -0.011 4.339 4.350 -0.000 0.000 0.314 143 T C 1.044 175.763 174.700 0.032 0.000 1.069 143 T CA -0.160 61.972 62.100 0.054 0.000 1.071 143 T CB 0.297 69.183 68.868 0.030 0.000 0.988 143 T HN 0.600 nan 8.240 nan 0.000 0.543 144 D N 0.383 120.797 120.400 0.024 0.000 2.144 144 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 144 D C 2.104 178.409 176.300 0.008 0.000 0.984 144 D CA 0.724 54.734 54.000 0.016 0.000 0.834 144 D CB -0.021 40.788 40.800 0.015 0.000 0.955 144 D HN 0.373 nan 8.370 nan 0.000 0.465 145 L N 1.056 122.283 121.223 0.007 0.000 1.994 145 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 145 L C 2.349 179.205 176.870 -0.024 0.000 1.071 145 L CA 1.807 56.647 54.840 -0.001 0.000 0.745 145 L CB -0.672 41.392 42.059 0.008 0.000 0.892 145 L HN 0.009 nan 8.230 nan 0.000 0.431 146 G N -0.528 108.253 108.800 -0.033 0.000 2.537 146 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 146 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 146 G C 0.863 175.746 174.900 -0.029 0.000 1.111 146 G CA 0.446 45.512 45.100 -0.056 0.000 0.748 146 G HN 0.603 nan 8.290 nan 0.000 0.564 147 E N 0.512 120.705 120.200 -0.011 0.000 2.528 147 E HA 0.064 4.414 4.350 -0.000 0.000 0.237 147 E C 0.408 177.002 176.600 -0.011 0.000 1.408 147 E CA 0.007 56.404 56.400 -0.004 0.000 1.571 147 E CB -0.009 29.693 29.700 0.003 0.000 1.395 147 E HN 0.584 nan 8.360 nan 0.000 0.438 148 E N 0.779 120.963 120.200 -0.026 0.000 2.569 148 E HA 0.087 4.437 4.350 -0.000 0.000 0.205 148 E C 0.027 176.612 176.600 -0.024 0.000 1.006 148 E CA -0.185 56.200 56.400 -0.025 0.000 0.985 148 E CB 0.548 30.226 29.700 -0.037 0.000 1.060 148 E HN 0.046 nan 8.360 nan 0.000 0.460 149 R N 2.115 122.604 120.500 -0.018 0.000 3.266 149 R HA 0.197 4.537 4.340 -0.000 0.000 0.224 149 R C -0.087 176.211 176.300 -0.004 0.000 1.525 149 R CA 0.286 56.379 56.100 -0.012 0.000 1.364 149 R CB -0.051 30.246 30.300 -0.004 0.000 1.276 149 R HN 0.246 nan 8.270 nan 0.000 0.660 150 Q N 0.000 119.798 119.800 -0.003 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 0.000 0.000 1.022 150 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481