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 2qex_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 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 S N 1.898 117.594 115.700 -0.007 0.000 2.672 2 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 2 S C 1.419 176.012 174.600 -0.011 0.000 1.207 2 S CA -0.956 57.240 58.200 -0.006 0.000 1.002 2 S CB 1.823 65.022 63.200 -0.002 0.000 0.998 2 S HN 0.794 nan 8.310 nan 0.000 0.542 3 K N 1.011 121.404 120.400 -0.011 0.000 2.063 3 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 3 K C 2.039 178.624 176.600 -0.025 0.000 1.048 3 K CA 1.579 57.855 56.287 -0.017 0.000 0.928 3 K CB -0.285 32.209 32.500 -0.009 0.000 0.713 3 K HN 0.668 nan 8.250 nan 0.000 0.442 4 K N 0.754 121.148 120.400 -0.009 0.000 2.009 4 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 4 K C 2.026 178.615 176.600 -0.017 0.000 1.049 4 K CA 1.820 58.107 56.287 0.000 0.000 0.929 4 K CB -0.103 32.409 32.500 0.020 0.000 0.714 4 K HN -0.096 nan 8.250 nan 0.000 0.440 5 K N 0.989 121.382 120.400 -0.013 0.000 2.442 5 K HA -0.089 4.231 4.320 -0.000 0.000 0.198 5 K C 1.177 177.757 176.600 -0.033 0.000 1.044 5 K CA 1.244 57.522 56.287 -0.015 0.000 0.948 5 K CB 0.082 32.577 32.500 -0.008 0.000 0.762 5 K HN 0.107 nan 8.250 nan 0.000 0.472 6 R N -0.711 119.758 120.500 -0.051 0.000 2.362 6 R HA 0.119 4.458 4.340 -0.000 0.000 0.227 6 R C 1.050 177.280 176.300 -0.116 0.000 0.905 6 R CA -0.057 56.005 56.100 -0.064 0.000 1.067 6 R CB 0.404 30.675 30.300 -0.050 0.000 1.078 6 R HN 0.160 nan 8.270 nan 0.000 0.516 7 Q N 0.519 120.207 119.800 -0.187 0.000 2.311 7 Q HA 0.023 4.362 4.340 -0.000 0.000 0.203 7 Q C 0.382 176.178 176.000 -0.340 0.000 0.954 7 Q CA 0.677 56.231 55.803 -0.415 0.000 0.885 7 Q CB 0.128 28.361 28.738 -0.843 0.000 0.963 7 Q HN 0.044 nan 8.270 nan 0.000 0.471 8 R N 0.785 121.204 120.500 -0.134 0.000 2.457 8 R HA 0.146 4.486 4.340 -0.000 0.000 0.335 8 R C 0.863 177.147 176.300 -0.028 0.000 1.003 8 R CA 0.940 57.023 56.100 -0.028 0.000 1.003 8 R CB -0.448 29.854 30.300 0.003 0.000 0.950 8 R HN 0.481 nan 8.270 nan 0.000 0.428 9 G N 1.047 109.845 108.800 -0.003 0.000 2.229 9 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.189 9 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.189 9 G C 0.766 175.662 174.900 -0.007 0.000 1.000 9 G CA 0.256 45.354 45.100 -0.003 0.000 0.663 9 G HN 0.563 nan 8.290 nan 0.000 0.493 10 S N 0.155 115.840 115.700 -0.025 0.000 2.496 10 S HA 0.222 4.692 4.470 -0.000 0.000 0.224 10 S C 1.640 176.267 174.600 0.045 0.000 0.996 10 S CA 1.425 59.615 58.200 -0.017 0.000 0.927 10 S CB 0.262 63.412 63.200 -0.083 0.000 0.774 10 S HN 1.453 nan 8.310 nan 0.000 0.524 11 R N 0.282 120.840 120.500 0.096 0.000 1.373 11 R HA -0.280 4.060 4.340 -0.000 0.000 0.053 11 R C 1.291 177.691 176.300 0.166 0.000 0.951 11 R CA 2.602 58.767 56.100 0.108 0.000 1.972 11 R CB -2.688 27.637 30.300 0.042 0.000 0.285 11 R HN 0.656 nan 8.270 nan 0.000 0.723 12 T N -2.546 112.096 114.554 0.147 0.000 3.060 12 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 12 T C 0.523 175.358 174.700 0.225 0.000 1.079 12 T CA 0.602 62.794 62.100 0.153 0.000 1.013 12 T CB -0.227 68.703 68.868 0.103 0.000 0.975 12 T HN 0.605 nan 8.240 nan 0.000 0.518 13 H N 1.296 120.380 119.070 0.024 0.000 2.655 13 H HA -0.211 4.345 4.556 -0.000 0.000 0.313 13 H C 1.513 176.856 175.328 0.025 0.000 1.141 13 H CA 0.549 56.611 56.048 0.022 0.000 1.138 13 H CB -1.634 28.142 29.762 0.023 0.000 1.446 13 H HN 0.819 nan 8.280 nan 0.000 0.415 14 G N -1.415 107.442 108.800 0.095 0.000 2.159 14 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.256 14 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.256 14 G C 1.141 176.089 174.900 0.079 0.000 0.977 14 G CA 0.477 45.617 45.100 0.068 0.000 0.652 14 G HN 0.821 nan 8.290 nan 0.000 0.531 15 G N -0.380 108.478 108.800 0.095 0.000 2.985 15 G HA2 0.542 4.502 3.960 -0.000 0.000 0.209 15 G HA3 0.542 4.502 3.960 -0.000 0.000 0.209 15 G C 1.553 176.497 174.900 0.073 0.000 1.165 15 G CA 1.533 46.689 45.100 0.094 0.000 0.776 15 G HN 2.057 nan 8.290 nan 0.000 0.541 16 G N -0.087 108.750 108.800 0.062 0.000 2.498 16 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.245 16 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.245 16 G C 0.437 175.367 174.900 0.050 0.000 1.204 16 G CA 0.202 45.331 45.100 0.049 0.000 0.933 16 G HN 1.192 nan 8.290 nan 0.000 0.574 17 S N 0.635 116.359 115.700 0.040 0.000 2.558 17 S HA 0.171 4.641 4.470 -0.000 0.000 0.287 17 S C 1.707 176.349 174.600 0.069 0.000 1.321 17 S CA 0.978 59.215 58.200 0.061 0.000 1.048 17 S CB 0.306 63.527 63.200 0.034 0.000 0.844 17 S HN 1.746 nan 8.310 nan 0.000 0.512 18 H N 3.810 122.867 119.070 -0.021 0.000 2.563 18 H HA 0.159 4.715 4.556 -0.000 0.000 0.272 18 H C 0.726 176.025 175.328 -0.049 0.000 1.005 18 H CA 0.879 56.911 56.048 -0.027 0.000 1.171 18 H CB -0.089 29.664 29.762 -0.015 0.000 1.351 18 H HN 0.668 nan 8.280 nan 0.000 0.602 19 K N 0.212 120.403 120.400 -0.347 0.000 2.417 19 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 19 K C 0.813 177.244 176.600 -0.282 0.000 1.023 19 K CA -0.166 55.889 56.287 -0.388 0.000 1.122 19 K CB 0.493 32.846 32.500 -0.245 0.000 0.850 19 K HN 0.226 nan 8.250 nan 0.000 0.521 20 N N 1.549 120.085 118.700 -0.274 0.000 2.255 20 N HA -0.027 4.713 4.740 -0.000 0.000 0.192 20 N C 0.355 175.518 175.510 -0.580 0.000 1.049 20 N CA 0.768 53.537 53.050 -0.469 0.000 0.886 20 N CB -0.139 38.127 38.487 -0.369 0.000 1.064 20 N HN -0.014 nan 8.380 nan 0.000 0.457 21 R N 2.030 122.362 120.500 -0.280 0.000 3.097 21 R HA 0.078 4.418 4.340 -0.000 0.000 0.212 21 R C 0.755 177.021 176.300 -0.056 0.000 1.651 21 R CA 0.286 56.350 56.100 -0.059 0.000 1.134 21 R CB 0.095 30.414 30.300 0.031 0.000 1.241 21 R HN 0.253 nan 8.270 nan 0.000 0.640 22 R N -0.209 120.253 120.500 -0.064 0.000 2.188 22 R HA 0.354 4.694 4.340 -0.000 0.000 0.118 22 R C 1.124 177.432 176.300 0.012 0.000 1.695 22 R CA -0.205 55.871 56.100 -0.041 0.000 1.482 22 R CB -0.108 30.147 30.300 -0.074 0.000 1.232 22 R HN 0.434 nan 8.270 nan 0.000 0.459 23 G N -0.703 108.107 108.800 0.018 0.000 2.736 23 G HA2 0.371 4.331 3.960 -0.000 0.000 0.229 23 G HA3 0.371 4.331 3.960 -0.000 0.000 0.229 23 G C 0.476 175.412 174.900 0.059 0.000 1.380 23 G CA 0.137 45.256 45.100 0.032 0.000 1.040 23 G HN 0.457 nan 8.290 nan 0.000 0.568 24 A N -0.868 121.979 122.820 0.045 0.000 2.186 24 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 24 A C 2.366 179.988 177.584 0.063 0.000 1.159 24 A CA 2.036 54.104 52.037 0.051 0.000 0.680 24 A CB -0.826 18.197 19.000 0.038 0.000 0.787 24 A HN 0.957 nan 8.150 nan 0.000 0.467 25 G N -1.499 107.338 108.800 0.061 0.000 2.422 25 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 25 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 25 G C 1.433 176.402 174.900 0.114 0.000 1.140 25 G CA 1.134 46.270 45.100 0.060 0.000 0.775 25 G HN 0.688 nan 8.290 nan 0.000 0.545 26 H N 0.610 119.682 119.070 0.004 0.000 2.546 26 H HA 0.181 4.737 4.556 -0.000 0.000 0.277 26 H C 2.295 177.637 175.328 0.023 0.000 1.004 26 H CA 0.589 56.641 56.048 0.007 0.000 1.231 26 H CB 0.121 29.882 29.762 -0.001 0.000 1.382 26 H HN 0.314 nan 8.280 nan 0.000 0.580 27 R N -1.538 118.990 120.500 0.047 0.000 2.404 27 R HA 0.217 4.557 4.340 -0.000 0.000 0.237 27 R C 0.866 177.205 176.300 0.065 0.000 0.907 27 R CA 0.479 56.578 56.100 -0.002 0.000 1.063 27 R CB 0.833 31.137 30.300 0.007 0.000 1.134 27 R HN 0.312 nan 8.270 nan 0.000 0.529 28 G N 1.104 109.964 108.800 0.100 0.000 2.160 28 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.244 28 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.244 28 G C 0.307 175.338 174.900 0.218 0.000 1.022 28 G CA 0.044 45.248 45.100 0.175 0.000 0.741 28 G HN 0.744 nan 8.290 nan 0.000 0.508 29 G N -1.822 107.048 108.800 0.117 0.000 2.484 29 G HA2 0.370 4.330 3.960 -0.000 0.000 0.685 29 G HA3 0.370 4.330 3.960 -0.000 0.000 0.685 29 G C -0.500 174.443 174.900 0.072 0.000 1.294 29 G CA 0.064 45.224 45.100 0.100 0.000 0.879 29 G HN 0.969 nan 8.290 nan 0.000 0.646 30 R N 0.859 121.391 120.500 0.052 0.000 2.401 30 R HA 0.535 4.874 4.340 -0.000 0.000 0.299 30 R C 1.668 177.990 176.300 0.036 0.000 1.064 30 R CA 2.367 58.490 56.100 0.038 0.000 1.000 30 R CB 0.486 30.804 30.300 0.030 0.000 0.973 30 R HN 2.467 nan 8.270 nan 0.000 0.438 31 G N 3.180 111.998 108.800 0.031 0.000 2.602 31 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.310 31 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.310 31 G C 0.363 175.288 174.900 0.041 0.000 1.183 31 G CA 0.453 45.572 45.100 0.030 0.000 0.979 31 G HN 0.642 nan 8.290 nan 0.000 0.545 32 D N 2.568 122.994 120.400 0.043 0.000 2.325 32 D HA 0.477 5.117 4.640 -0.000 0.000 0.225 32 D C 1.478 177.783 176.300 0.008 0.000 1.096 32 D CA 0.879 54.912 54.000 0.055 0.000 0.844 32 D CB -0.346 40.494 40.800 0.067 0.000 0.925 32 D HN 0.846 nan 8.370 nan 0.000 0.513 33 A N -0.235 122.598 122.820 0.021 0.000 2.584 33 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 33 A C 1.536 179.097 177.584 -0.037 0.000 1.043 33 A CA 0.932 52.986 52.037 0.028 0.000 0.756 33 A CB -0.109 18.942 19.000 0.085 0.000 0.963 33 A HN 0.396 nan 8.150 nan 0.000 0.511 34 G N 2.280 111.043 108.800 -0.063 0.000 2.147 34 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 34 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 34 G C 0.676 175.369 174.900 -0.345 0.000 1.005 34 G CA 0.834 45.777 45.100 -0.262 0.000 0.713 34 G HN 1.666 nan 8.290 nan 0.000 0.515 35 R N 0.603 120.916 120.500 -0.311 0.000 2.377 35 R HA 0.104 4.443 4.340 -0.000 0.000 0.207 35 R C 1.433 177.501 176.300 -0.388 0.000 1.075 35 R CA 1.993 57.739 56.100 -0.589 0.000 1.035 35 R CB -0.158 29.734 30.300 -0.680 0.000 0.857 35 R HN 0.484 nan 8.270 nan 0.000 0.475 36 D N -1.981 118.310 120.400 -0.181 0.000 2.525 36 D HA 0.099 4.739 4.640 -0.000 0.000 0.231 36 D C 0.520 176.791 176.300 -0.048 0.000 1.216 36 D CA -0.258 53.691 54.000 -0.084 0.000 0.813 36 D CB 0.273 41.020 40.800 -0.089 0.000 1.108 36 D HN -0.011 nan 8.370 nan 0.000 0.524 37 K N 0.738 121.127 120.400 -0.018 0.000 4.224 37 K HA 0.108 4.428 4.320 -0.000 0.000 0.207 37 K C 1.941 178.647 176.600 0.176 0.000 1.175 37 K CA 0.220 56.546 56.287 0.065 0.000 1.769 37 K CB -0.782 31.806 32.500 0.147 0.000 2.478 37 K HN 0.152 nan 8.250 nan 0.000 0.507 38 H N 0.801 119.941 119.070 0.116 0.000 2.524 38 H HA 0.115 4.671 4.556 -0.000 0.000 0.282 38 H C 0.065 175.486 175.328 0.156 0.000 1.016 38 H CA 0.949 57.084 56.048 0.146 0.000 1.270 38 H CB 0.286 30.105 29.762 0.095 0.000 1.394 38 H HN 0.326 nan 8.280 nan 0.000 0.568 39 E N 0.406 120.455 120.200 -0.252 0.000 2.995 39 E HA 0.104 4.454 4.350 -0.000 0.000 0.203 39 E C 0.388 176.929 176.600 -0.099 0.000 0.980 39 E CA -0.464 55.855 56.400 -0.136 0.000 1.172 39 E CB 0.080 29.661 29.700 -0.197 0.000 1.088 39 E HN 0.440 nan 8.360 nan 0.000 0.463 40 F N -0.255 119.567 119.950 -0.213 0.000 2.365 40 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 40 F C 0.928 176.686 175.800 -0.071 0.000 1.090 40 F CA 0.276 58.148 58.000 -0.213 0.000 1.408 40 F CB -0.384 38.459 39.000 -0.262 0.000 1.060 40 F HN -0.024 nan 8.300 nan 0.000 0.534 41 H N 2.475 121.033 119.070 -0.854 0.000 3.064 41 H HA -0.021 4.535 4.556 -0.000 0.000 0.329 41 H C 0.344 175.574 175.328 -0.163 0.000 1.020 41 H CA 0.741 56.437 56.048 -0.587 0.000 1.402 41 H CB -0.310 29.132 29.762 -0.533 0.000 1.379 41 H HN 0.437 nan 8.280 nan 0.000 0.594 42 N N 1.483 120.190 118.700 0.011 0.000 2.714 42 N HA -0.225 4.515 4.740 -0.000 0.000 0.253 42 N C -0.991 174.485 175.510 -0.057 0.000 1.024 42 N CA 0.296 53.337 53.050 -0.014 0.000 0.726 42 N CB -1.041 37.412 38.487 -0.056 0.000 0.908 42 N HN 0.622 nan 8.380 nan 0.000 0.542 43 H N -0.278 118.790 119.070 -0.004 0.000 2.679 43 H HA 0.276 4.832 4.556 -0.000 0.000 0.360 43 H C -0.580 174.761 175.328 0.022 0.000 1.105 43 H CA -0.706 55.344 56.048 0.005 0.000 1.196 43 H CB 1.185 30.952 29.762 0.008 0.000 1.636 43 H HN 0.111 nan 8.280 nan 0.000 0.531 44 E N 4.826 125.112 120.200 0.143 0.000 2.376 44 E HA 0.069 4.419 4.350 -0.000 0.000 0.266 44 E C -1.929 174.729 176.600 0.097 0.000 1.009 44 E CA -1.658 54.798 56.400 0.092 0.000 0.902 44 E CB 0.442 30.177 29.700 0.057 0.000 0.972 44 E HN 0.421 nan 8.360 nan 0.000 0.439 45 P HA -0.092 nan 4.420 nan 0.000 0.267 45 P C -0.353 176.966 177.300 0.032 0.000 1.201 45 P CA 0.295 63.425 63.100 0.050 0.000 0.775 45 P CB 0.609 32.332 31.700 0.039 0.000 0.854 46 L N 1.421 122.652 121.223 0.013 0.000 2.455 46 L HA 0.496 4.836 4.340 -0.000 0.000 0.272 46 L C 1.262 178.135 176.870 0.005 0.000 1.174 46 L CA 0.669 55.511 54.840 0.003 0.000 0.869 46 L CB -0.089 41.962 42.059 -0.014 0.000 1.130 46 L HN 0.787 nan 8.230 nan 0.000 0.474 47 G N 2.782 111.587 108.800 0.008 0.000 2.339 47 G HA2 0.123 4.083 3.960 -0.000 0.000 0.302 47 G HA3 0.123 4.083 3.960 -0.000 0.000 0.302 47 G C -1.825 173.084 174.900 0.015 0.000 1.425 47 G CA -0.909 44.197 45.100 0.010 0.000 0.899 47 G HN 0.398 nan 8.290 nan 0.000 0.619 48 K N 0.147 120.557 120.400 0.016 0.000 2.235 48 K HA 0.686 5.005 4.320 -0.000 0.000 0.266 48 K C -0.711 175.906 176.600 0.029 0.000 0.980 48 K CA -0.532 55.769 56.287 0.023 0.000 0.849 48 K CB 1.756 34.269 32.500 0.022 0.000 1.098 48 K HN 0.476 nan 8.250 nan 0.000 0.445 49 S N 2.127 117.848 115.700 0.035 0.000 2.614 49 S HA 0.661 5.131 4.470 -0.000 0.000 0.288 49 S C -0.179 174.459 174.600 0.062 0.000 1.137 49 S CA 0.303 58.529 58.200 0.043 0.000 0.992 49 S CB 0.995 64.213 63.200 0.031 0.000 1.026 49 S HN 0.952 nan 8.310 nan 0.000 0.486 50 G N 3.561 112.419 108.800 0.097 0.000 2.641 50 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.254 50 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.254 50 G C -0.545 174.506 174.900 0.252 0.000 1.315 50 G CA 0.412 45.617 45.100 0.174 0.000 0.907 50 G HN 1.876 nan 8.290 nan 0.000 0.572 51 F N -2.047 117.903 119.950 0.001 0.000 2.685 51 F HA 0.894 5.421 4.527 -0.000 0.000 0.315 51 F C -0.554 175.246 175.800 0.000 0.000 1.126 51 F CA -1.428 56.573 58.000 0.001 0.000 0.950 51 F CB 1.483 40.484 39.000 0.001 0.000 1.360 51 F HN 0.607 nan 8.300 nan 0.000 0.469 52 K N 1.674 121.956 120.400 -0.197 0.000 2.318 52 K HA 0.571 4.891 4.320 -0.000 0.000 0.249 52 K C -1.105 175.398 176.600 -0.162 0.000 0.942 52 K CA -1.085 55.026 56.287 -0.292 0.000 0.808 52 K CB 2.689 35.120 32.500 -0.116 0.000 1.189 52 K HN 0.636 nan 8.250 nan 0.000 0.428 53 R N 1.785 122.174 120.500 -0.186 0.000 2.536 53 R HA 0.319 4.659 4.340 -0.000 0.000 0.279 53 R C -2.293 173.997 176.300 -0.016 0.000 1.001 53 R CA -1.972 54.110 56.100 -0.029 0.000 1.027 53 R CB 0.663 30.944 30.300 -0.032 0.000 1.096 53 R HN 0.418 nan 8.270 nan 0.000 0.502 54 P HA -0.062 nan 4.420 nan 0.000 0.263 54 P C -0.228 177.068 177.300 -0.006 0.000 1.195 54 P CA 0.309 63.414 63.100 0.008 0.000 0.762 54 P CB 0.719 32.431 31.700 0.020 0.000 0.799 55 Q N 2.883 122.675 119.800 -0.014 0.000 2.156 55 Q HA -0.231 4.108 4.340 -0.000 0.000 0.211 55 Q C 1.569 177.559 176.000 -0.016 0.000 0.995 55 Q CA 2.135 57.925 55.803 -0.020 0.000 0.877 55 Q CB -0.361 28.365 28.738 -0.020 0.000 0.920 55 Q HN 0.627 nan 8.270 nan 0.000 0.416 56 K N -0.259 120.136 120.400 -0.008 0.000 2.569 56 K HA 0.062 4.382 4.320 -0.000 0.000 0.193 56 K C 0.780 177.380 176.600 -0.001 0.000 1.026 56 K CA 0.451 56.735 56.287 -0.006 0.000 1.093 56 K CB 0.574 33.072 32.500 -0.002 0.000 0.849 56 K HN -0.009 nan 8.250 nan 0.000 0.509 57 V N 0.501 120.415 119.914 -0.001 0.000 3.432 57 V HA 0.056 4.175 4.120 -0.000 0.000 0.298 57 V C 0.150 176.244 176.094 0.000 0.000 1.464 57 V CA -0.202 62.102 62.300 0.007 0.000 1.046 57 V CB 0.123 31.956 31.823 0.018 0.000 0.887 57 V HN 0.296 nan 8.190 nan 0.000 0.441 58 Q N 0.937 120.728 119.800 -0.014 0.000 2.235 58 Q HA 0.524 4.864 4.340 -0.000 0.000 0.250 58 Q C -0.618 175.360 176.000 -0.036 0.000 0.909 58 Q CA -0.093 55.694 55.803 -0.027 0.000 0.910 58 Q CB 1.790 30.503 28.738 -0.041 0.000 1.223 58 Q HN 0.486 nan 8.270 nan 0.000 0.432 59 E N 1.434 121.606 120.200 -0.047 0.000 2.199 59 E HA 0.204 4.554 4.350 -0.000 0.000 0.269 59 E C -1.138 175.381 176.600 -0.135 0.000 0.899 59 E CA -0.505 55.845 56.400 -0.083 0.000 0.772 59 E CB 1.973 31.635 29.700 -0.064 0.000 1.155 59 E HN 0.417 nan 8.360 nan 0.000 0.408 60 E N 2.387 122.483 120.200 -0.174 0.000 2.114 60 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 60 E C -1.364 175.051 176.600 -0.308 0.000 0.896 60 E CA -0.615 55.673 56.400 -0.188 0.000 0.750 60 E CB 1.010 30.633 29.700 -0.128 0.000 1.121 60 E HN 0.558 nan 8.360 nan 0.000 0.413 61 A N 3.315 125.922 122.820 -0.356 0.000 2.304 61 A HA 0.670 4.990 4.320 -0.000 0.000 0.301 61 A C -0.269 177.175 177.584 -0.233 0.000 1.132 61 A CA -0.246 51.501 52.037 -0.482 0.000 0.819 61 A CB 1.202 19.918 19.000 -0.474 0.000 1.094 61 A HN 0.675 nan 8.150 nan 0.000 0.492 62 A N 2.112 124.824 122.820 -0.181 0.000 2.260 62 A HA 0.600 4.920 4.320 -0.000 0.000 0.312 62 A C 0.570 178.123 177.584 -0.052 0.000 1.321 62 A CA 0.138 52.121 52.037 -0.090 0.000 0.928 62 A CB -0.456 18.504 19.000 -0.067 0.000 1.158 62 A HN 1.332 nan 8.150 nan 0.000 0.542 63 T N 0.287 114.813 114.554 -0.047 0.000 2.929 63 T HA 0.747 5.097 4.350 -0.000 0.000 0.284 63 T C -0.277 174.403 174.700 -0.034 0.000 1.014 63 T CA -0.662 61.418 62.100 -0.033 0.000 1.051 63 T CB 1.218 70.071 68.868 -0.026 0.000 1.028 63 T HN 0.836 nan 8.240 nan 0.000 0.485 64 I N 0.936 121.486 120.570 -0.033 0.000 2.710 64 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 64 I C -1.736 174.367 176.117 -0.022 0.000 1.318 64 I CA -0.768 60.514 61.300 -0.031 0.000 1.045 64 I CB 2.067 40.045 38.000 -0.037 0.000 1.307 64 I HN 0.658 nan 8.210 nan 0.000 0.424 65 D N 5.971 126.362 120.400 -0.016 0.000 2.210 65 D HA 0.201 4.841 4.640 -0.000 0.000 0.249 65 D C 1.385 177.682 176.300 -0.006 0.000 1.062 65 D CA -0.191 53.805 54.000 -0.006 0.000 0.891 65 D CB 2.364 43.161 40.800 -0.006 0.000 1.186 65 D HN 0.446 nan 8.370 nan 0.000 0.432 66 V N 2.210 122.129 119.914 0.008 0.000 2.324 66 V HA -0.298 3.821 4.120 -0.000 0.000 0.250 66 V C 2.309 178.394 176.094 -0.015 0.000 1.060 66 V CA 1.899 64.204 62.300 0.008 0.000 1.042 66 V CB -0.742 31.098 31.823 0.029 0.000 0.650 66 V HN 0.623 nan 8.190 nan 0.000 0.450 67 R N 0.942 121.435 120.500 -0.012 0.000 2.119 67 R HA -0.299 4.041 4.340 -0.000 0.000 0.246 67 R C 2.451 178.727 176.300 -0.039 0.000 1.146 67 R CA 2.427 58.515 56.100 -0.021 0.000 0.962 67 R CB -0.510 29.783 30.300 -0.011 0.000 0.863 67 R HN 0.800 nan 8.270 nan 0.000 0.442 68 E N 0.322 120.500 120.200 -0.037 0.000 2.051 68 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 68 E C 2.053 178.612 176.600 -0.069 0.000 0.991 68 E CA 1.713 58.085 56.400 -0.046 0.000 0.799 68 E CB -0.113 29.565 29.700 -0.037 0.000 0.748 68 E HN 0.506 nan 8.360 nan 0.000 0.449 69 I N 0.869 121.396 120.570 -0.071 0.000 2.113 69 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 69 I C 2.380 178.395 176.117 -0.170 0.000 1.070 69 I CA 1.667 62.907 61.300 -0.100 0.000 1.332 69 I CB -0.482 37.475 38.000 -0.072 0.000 1.044 69 I HN 0.162 nan 8.210 nan 0.000 0.402 70 D N 0.926 121.225 120.400 -0.168 0.000 2.149 70 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 70 D C 2.032 178.163 176.300 -0.282 0.000 0.990 70 D CA 1.350 55.190 54.000 -0.266 0.000 0.839 70 D CB 0.049 40.763 40.800 -0.145 0.000 0.948 70 D HN 0.329 nan 8.370 nan 0.000 0.460 71 E N -0.748 119.358 120.200 -0.157 0.000 2.347 71 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 71 E C 0.704 177.229 176.600 -0.125 0.000 1.008 71 E CA 0.442 56.775 56.400 -0.112 0.000 0.852 71 E CB 0.104 29.766 29.700 -0.064 0.000 0.783 71 E HN 0.405 nan 8.360 nan 0.000 0.505 72 N N 0.359 118.965 118.700 -0.158 0.000 2.235 72 N HA 0.004 4.744 4.740 -0.000 0.000 0.231 72 N C 1.576 176.969 175.510 -0.196 0.000 1.177 72 N CA 0.230 53.197 53.050 -0.138 0.000 0.874 72 N CB 1.347 39.776 38.487 -0.096 0.000 1.097 72 N HN 0.035 nan 8.380 nan 0.000 0.518 73 V N -0.365 119.347 119.914 -0.338 0.000 2.343 73 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 73 V C 2.631 178.505 176.094 -0.366 0.000 1.051 73 V CA 2.222 64.212 62.300 -0.516 0.000 1.036 73 V CB -1.717 29.497 31.823 -1.016 0.000 0.654 73 V HN 0.254 nan 8.190 nan 0.000 0.451 74 T N -1.238 113.191 114.554 -0.209 0.000 2.962 74 T HA 0.020 4.370 4.350 -0.000 0.000 0.270 74 T C 1.763 176.465 174.700 0.005 0.000 1.088 74 T CA 1.734 63.830 62.100 -0.006 0.000 1.127 74 T CB -0.541 68.362 68.868 0.058 0.000 0.883 74 T HN 0.517 nan 8.240 nan 0.000 0.493 75 L N -0.497 120.702 121.223 -0.040 0.000 2.354 75 L HA 0.382 4.722 4.340 -0.000 0.000 0.212 75 L C 1.421 178.280 176.870 -0.018 0.000 1.091 75 L CA 0.208 55.036 54.840 -0.020 0.000 0.828 75 L CB -0.234 41.807 42.059 -0.030 0.000 0.973 75 L HN 0.195 nan 8.230 nan 0.000 0.461 76 L N 1.193 122.389 121.223 -0.044 0.000 2.672 76 L HA 0.132 4.472 4.340 -0.000 0.000 0.238 76 L C 1.753 178.634 176.870 0.018 0.000 1.392 76 L CA -0.387 54.436 54.840 -0.028 0.000 1.238 76 L CB 0.132 42.154 42.059 -0.062 0.000 1.548 76 L HN 0.128 nan 8.230 nan 0.000 0.423 77 A N 0.799 123.642 122.820 0.037 0.000 2.067 77 A HA -0.035 4.284 4.320 -0.000 0.000 0.219 77 A C 2.125 179.743 177.584 0.057 0.000 1.158 77 A CA 1.242 53.319 52.037 0.067 0.000 0.661 77 A CB -0.114 18.920 19.000 0.056 0.000 0.801 77 A HN 0.560 nan 8.150 nan 0.000 0.452 78 A N -0.404 122.438 122.820 0.037 0.000 2.310 78 A HA 0.357 4.676 4.320 -0.000 0.000 0.230 78 A C -0.483 177.122 177.584 0.035 0.000 1.294 78 A CA 0.216 52.271 52.037 0.031 0.000 0.898 78 A CB -0.429 18.583 19.000 0.019 0.000 0.917 78 A HN 0.441 nan 8.150 nan 0.000 0.491 79 D N -0.438 119.993 120.400 0.052 0.000 2.934 79 D HA 0.379 5.019 4.640 -0.000 0.000 0.230 79 D C -1.388 174.971 176.300 0.097 0.000 1.204 79 D CA -0.578 53.459 54.000 0.060 0.000 0.873 79 D CB 1.058 41.886 40.800 0.046 0.000 1.645 79 D HN 0.024 nan 8.370 nan 0.000 0.502 80 D N 0.515 120.965 120.400 0.083 0.000 3.277 80 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 80 D C -0.305 176.073 176.300 0.129 0.000 1.057 80 D CA 0.792 54.844 54.000 0.086 0.000 0.751 80 D CB 0.426 41.267 40.800 0.068 0.000 1.155 80 D HN -0.035 nan 8.370 nan 0.000 0.536 81 V N 2.638 122.592 119.914 0.067 0.000 2.204 81 V HA 0.470 4.590 4.120 -0.000 0.000 0.264 81 V C 0.929 176.969 176.094 -0.089 0.000 1.106 81 V CA -0.636 61.652 62.300 -0.020 0.000 0.947 81 V CB 0.390 32.179 31.823 -0.056 0.000 1.164 81 V HN 0.688 nan 8.190 nan 0.000 0.461 82 A N 3.440 126.226 122.820 -0.057 0.000 2.261 82 A HA 0.401 4.721 4.320 -0.000 0.000 0.275 82 A C 0.916 178.433 177.584 -0.111 0.000 1.246 82 A CA -0.199 51.806 52.037 -0.053 0.000 0.810 82 A CB 0.111 19.109 19.000 -0.003 0.000 1.168 82 A HN 0.871 nan 8.150 nan 0.000 0.506 90 R N 2.456 123.110 120.500 0.257 0.000 2.564 90 R HA 0.840 5.180 4.340 -0.000 0.000 0.284 90 R C -2.497 173.878 176.300 0.125 0.000 1.031 90 R CA -0.707 55.482 56.100 0.148 0.000 0.904 90 R CB 2.477 32.834 30.300 0.096 0.000 1.199 90 R HN 0.586 nan 8.270 nan 0.000 0.443 91 V N 3.964 123.934 119.914 0.093 0.000 2.655 91 V HA 0.220 4.340 4.120 -0.000 0.000 0.301 91 V C -1.440 174.689 176.094 0.058 0.000 1.082 91 V CA -0.760 61.578 62.300 0.063 0.000 0.899 91 V CB 1.930 33.773 31.823 0.033 0.000 1.014 91 V HN 0.848 nan 8.190 nan 0.000 0.429 92 D N 5.019 125.448 120.400 0.048 0.000 2.342 92 D HA 0.161 4.800 4.640 -0.000 0.000 0.260 92 D C 1.162 177.477 176.300 0.027 0.000 1.278 92 D CA 0.308 54.334 54.000 0.043 0.000 0.910 92 D CB 1.681 42.502 40.800 0.036 0.000 1.079 92 D HN 0.343 nan 8.370 nan 0.000 0.496 93 V N 5.382 125.311 119.914 0.024 0.000 2.380 93 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 93 V C 2.416 178.503 176.094 -0.012 0.000 1.063 93 V CA 1.701 63.999 62.300 -0.003 0.000 1.055 93 V CB -0.539 31.267 31.823 -0.029 0.000 0.657 93 V HN 0.599 nan 8.190 nan 0.000 0.455 94 R N 0.257 120.753 120.500 -0.006 0.000 2.211 94 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 94 R C 1.578 177.876 176.300 -0.003 0.000 1.144 94 R CA 1.830 57.927 56.100 -0.004 0.000 0.992 94 R CB -0.328 29.975 30.300 0.005 0.000 0.869 94 R HN 0.656 nan 8.270 nan 0.000 0.462 95 D N -1.238 119.161 120.400 -0.001 0.000 2.367 95 D HA -0.020 4.620 4.640 -0.000 0.000 0.207 95 D C 1.369 177.665 176.300 -0.007 0.000 1.034 95 D CA 0.208 54.208 54.000 -0.001 0.000 0.861 95 D CB 0.535 41.338 40.800 0.005 0.000 0.943 95 D HN -0.041 nan 8.370 nan 0.000 0.515 96 V N 0.376 120.283 119.914 -0.012 0.000 2.374 96 V HA -0.015 4.105 4.120 -0.000 0.000 0.241 96 V C 1.064 177.145 176.094 -0.022 0.000 1.034 96 V CA 0.387 62.676 62.300 -0.018 0.000 1.037 96 V CB -0.197 31.611 31.823 -0.024 0.000 0.682 96 V HN -0.004 nan 8.190 nan 0.000 0.463 97 V N 1.790 121.690 119.914 -0.024 0.000 2.673 97 V HA 0.014 4.134 4.120 -0.000 0.000 0.303 97 V C 0.427 176.506 176.094 -0.024 0.000 1.046 97 V CA 0.057 62.341 62.300 -0.027 0.000 1.126 97 V CB -0.057 31.748 31.823 -0.030 0.000 0.934 97 V HN 0.504 nan 8.190 nan 0.000 0.487 98 E N 2.962 123.147 120.200 -0.025 0.000 2.318 98 E HA 0.358 4.708 4.350 -0.000 0.000 0.265 98 E C 0.182 176.766 176.600 -0.028 0.000 1.069 98 E CA -0.376 56.010 56.400 -0.024 0.000 0.893 98 E CB 0.500 30.186 29.700 -0.023 0.000 1.076 98 E HN 0.760 nan 8.360 nan 0.000 0.414 99 E N -0.564 119.619 120.200 -0.027 0.000 2.694 99 E HA -0.270 4.080 4.350 -0.000 0.000 0.272 99 E C 0.152 176.730 176.600 -0.035 0.000 1.040 99 E CA 0.409 56.790 56.400 -0.032 0.000 0.809 99 E CB -1.517 28.161 29.700 -0.037 0.000 1.389 99 E HN 0.561 nan 8.360 nan 0.000 0.413 100 A N -0.038 122.765 122.820 -0.028 0.000 2.218 100 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 100 A C 1.590 179.161 177.584 -0.022 0.000 1.168 100 A CA 0.774 52.795 52.037 -0.026 0.000 0.804 100 A CB 0.193 19.182 19.000 -0.018 0.000 0.834 100 A HN 0.285 nan 8.150 nan 0.000 0.482 101 D N 1.358 121.745 120.400 -0.021 0.000 2.084 101 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 101 D C 0.600 176.887 176.300 -0.022 0.000 0.981 101 D CA 1.470 55.460 54.000 -0.017 0.000 0.841 101 D CB -0.554 40.236 40.800 -0.016 0.000 0.997 101 D HN 0.654 nan 8.370 nan 0.000 0.454 102 D N 0.953 121.336 120.400 -0.029 0.000 2.323 102 D HA 0.155 4.795 4.640 -0.000 0.000 0.239 102 D C 0.197 176.466 176.300 -0.051 0.000 1.129 102 D CA -0.064 53.915 54.000 -0.034 0.000 0.865 102 D CB 0.061 40.842 40.800 -0.033 0.000 0.913 102 D HN -0.017 nan 8.370 nan 0.000 0.517 103 A N 0.430 123.215 122.820 -0.058 0.000 2.312 103 A HA 0.201 4.521 4.320 -0.000 0.000 0.326 103 A C 0.803 178.330 177.584 -0.095 0.000 1.172 103 A CA -0.657 51.322 52.037 -0.096 0.000 0.821 103 A CB 1.133 20.070 19.000 -0.105 0.000 1.166 103 A HN -0.120 nan 8.150 nan 0.000 0.493 104 D N -0.384 119.919 120.400 -0.162 0.000 2.264 104 D HA 0.047 4.686 4.640 -0.000 0.000 0.208 104 D C -0.293 176.015 176.300 0.014 0.000 0.966 104 D CA 2.148 56.083 54.000 -0.108 0.000 0.864 104 D CB -0.016 40.694 40.800 -0.151 0.000 0.933 104 D HN 0.637 nan 8.370 nan 0.000 0.499 105 Y N -3.668 116.613 120.300 -0.031 0.000 2.972 105 Y HA 0.349 4.899 4.550 -0.000 0.000 0.387 105 Y C -1.765 174.101 175.900 -0.057 0.000 1.212 105 Y CA -1.406 56.669 58.100 -0.041 0.000 1.147 105 Y CB 0.590 39.026 38.460 -0.040 0.000 1.561 105 Y HN -0.350 nan 8.280 nan 0.000 0.454 106 V N 1.825 121.907 119.914 0.280 0.000 2.555 106 V HA 0.649 4.769 4.120 -0.000 0.000 0.302 106 V C -0.638 175.505 176.094 0.081 0.000 1.038 106 V CA -0.908 61.460 62.300 0.113 0.000 0.887 106 V CB 1.541 33.367 31.823 0.004 0.000 0.991 106 V HN 0.777 nan 8.190 nan 0.000 0.434 107 K N 3.091 123.508 120.400 0.029 0.000 2.427 107 K HA 0.744 5.063 4.320 -0.000 0.000 0.252 107 K C -1.670 174.845 176.600 -0.142 0.000 0.931 107 K CA -0.553 55.687 56.287 -0.079 0.000 0.793 107 K CB 2.349 34.895 32.500 0.076 0.000 1.211 107 K HN 0.470 nan 8.250 nan 0.000 0.426 108 V N 5.639 125.389 119.914 -0.273 0.000 2.407 108 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 108 V C -0.078 175.998 176.094 -0.031 0.000 1.037 108 V CA -0.744 61.465 62.300 -0.152 0.000 0.900 108 V CB 1.074 32.797 31.823 -0.167 0.000 0.983 108 V HN 0.676 nan 8.190 nan 0.000 0.459 109 L N 3.421 124.645 121.223 0.002 0.000 2.334 109 L HA 0.631 4.970 4.340 -0.000 0.000 0.272 109 L C 1.096 177.991 176.870 0.042 0.000 1.020 109 L CA -0.525 54.331 54.840 0.027 0.000 0.812 109 L CB 1.483 43.549 42.059 0.013 0.000 1.264 109 L HN 0.747 nan 8.230 nan 0.000 0.439 110 G N 1.470 110.299 108.800 0.049 0.000 3.717 110 G HA2 0.475 4.435 3.960 -0.000 0.000 0.258 110 G HA3 0.475 4.435 3.960 -0.000 0.000 0.258 110 G C -0.033 174.885 174.900 0.030 0.000 1.088 110 G CA -0.083 45.045 45.100 0.047 0.000 1.737 110 G HN 0.612 nan 8.290 nan 0.000 0.648 111 A N 0.599 123.432 122.820 0.022 0.000 2.271 111 A HA 0.939 5.259 4.320 -0.000 0.000 0.317 111 A C 0.747 178.338 177.584 0.012 0.000 1.245 111 A CA 0.195 52.241 52.037 0.015 0.000 0.857 111 A CB 0.740 19.745 19.000 0.009 0.000 1.175 111 A HN 1.959 nan 8.150 nan 0.000 0.512 112 G N 1.584 110.392 108.800 0.012 0.000 2.549 112 G HA2 0.029 3.989 3.960 -0.000 0.000 0.404 112 G HA3 0.029 3.989 3.960 -0.000 0.000 0.404 112 G C -0.644 174.266 174.900 0.017 0.000 1.292 112 G CA -0.444 44.662 45.100 0.011 0.000 0.935 112 G HN 0.971 nan 8.290 nan 0.000 0.512 113 Q N -1.554 118.257 119.800 0.019 0.000 2.193 113 Q HA 0.686 5.026 4.340 -0.000 0.000 0.246 113 Q C -0.374 175.647 176.000 0.035 0.000 0.959 113 Q CA -0.854 54.965 55.803 0.028 0.000 0.904 113 Q CB 2.385 31.141 28.738 0.030 0.000 1.238 113 Q HN 0.755 nan 8.270 nan 0.000 0.469 114 V N 1.614 121.558 119.914 0.051 0.000 2.439 114 V HA 0.291 4.411 4.120 -0.000 0.000 0.277 114 V C -0.132 176.029 176.094 0.111 0.000 1.008 114 V CA -0.608 61.735 62.300 0.072 0.000 0.846 114 V CB 0.999 32.860 31.823 0.062 0.000 1.031 114 V HN 0.702 nan 8.190 nan 0.000 0.441 115 R N 1.637 122.246 120.500 0.182 0.000 2.335 115 R HA 0.334 4.674 4.340 -0.000 0.000 0.223 115 R C 0.270 176.663 176.300 0.155 0.000 0.940 115 R CA 0.192 56.393 56.100 0.168 0.000 1.086 115 R CB 0.077 30.470 30.300 0.156 0.000 1.073 115 R HN 0.711 nan 8.270 nan 0.000 0.504 116 H N 0.166 119.266 119.070 0.050 0.000 2.907 116 H HA 0.156 4.712 4.556 -0.000 0.000 0.361 116 H C -0.561 174.827 175.328 0.100 0.000 1.194 116 H CA -1.068 55.040 56.048 0.099 0.000 1.152 116 H CB 1.846 31.675 29.762 0.113 0.000 1.867 116 H HN 0.141 nan 8.280 nan 0.000 0.561 117 E N 2.023 122.383 120.200 0.267 0.000 1.986 117 E HA 0.356 4.706 4.350 -0.000 0.000 0.264 117 E C -0.887 175.841 176.600 0.213 0.000 1.023 117 E CA -0.327 56.176 56.400 0.172 0.000 0.834 117 E CB 0.414 30.177 29.700 0.106 0.000 1.111 117 E HN 0.240 nan 8.360 nan 0.000 0.417 118 L N 2.551 123.874 121.223 0.165 0.000 2.322 118 L HA 0.383 4.723 4.340 -0.000 0.000 0.279 118 L C -0.031 176.900 176.870 0.101 0.000 1.036 118 L CA -0.761 54.169 54.840 0.150 0.000 0.807 118 L CB 1.941 44.061 42.059 0.101 0.000 1.226 118 L HN 0.465 nan 8.230 nan 0.000 0.433 119 T N 4.120 118.738 114.554 0.107 0.000 2.963 119 T HA 0.470 4.820 4.350 -0.000 0.000 0.343 119 T C -0.135 174.619 174.700 0.090 0.000 1.146 119 T CA -0.394 61.750 62.100 0.073 0.000 1.016 119 T CB 0.109 69.017 68.868 0.066 0.000 1.046 119 T HN 0.249 nan 8.240 nan 0.000 0.496 120 L N 3.887 125.171 121.223 0.101 0.000 2.312 120 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 120 L C -0.071 176.948 176.870 0.249 0.000 1.070 120 L CA -0.840 54.110 54.840 0.182 0.000 0.805 120 L CB 1.147 43.378 42.059 0.287 0.000 1.174 120 L HN 0.480 nan 8.230 nan 0.000 0.434 121 I N 3.069 123.767 120.570 0.214 0.000 2.382 121 I HA 0.639 4.809 4.170 -0.000 0.000 0.285 121 I C -0.048 176.155 176.117 0.144 0.000 1.007 121 I CA -0.122 61.297 61.300 0.198 0.000 1.142 121 I CB 1.544 39.608 38.000 0.106 0.000 1.289 121 I HN 0.700 nan 8.210 nan 0.000 0.453 122 A N 4.444 127.358 122.820 0.157 0.000 2.583 122 A HA 0.503 4.822 4.320 -0.000 0.000 0.289 122 A C -0.195 177.333 177.584 -0.093 0.000 1.151 122 A CA -0.564 51.392 52.037 -0.134 0.000 0.695 122 A CB 1.430 20.055 19.000 -0.624 0.000 1.290 122 A HN 0.602 nan 8.150 nan 0.000 0.419 123 D N -0.246 120.061 120.400 -0.156 0.000 2.289 123 D HA 0.132 4.772 4.640 -0.000 0.000 0.207 123 D C -0.548 175.627 176.300 -0.209 0.000 0.966 123 D CA 1.467 55.392 54.000 -0.126 0.000 0.868 123 D CB 0.477 41.221 40.800 -0.093 0.000 0.943 123 D HN 0.560 nan 8.370 nan 0.000 0.514 124 D N -1.619 118.579 120.400 -0.336 0.000 2.706 124 D HA 0.331 4.971 4.640 -0.000 0.000 0.225 124 D C -1.619 174.415 176.300 -0.443 0.000 1.241 124 D CA -0.526 53.317 54.000 -0.263 0.000 0.784 124 D CB 1.224 41.841 40.800 -0.306 0.000 1.521 124 D HN -0.306 nan 8.370 nan 0.000 0.461 125 F N 0.413 120.343 119.950 -0.034 0.000 2.664 125 F HA 0.659 5.186 4.527 -0.000 0.000 0.329 125 F C 0.590 176.386 175.800 -0.007 0.000 1.090 125 F CA -0.635 57.358 58.000 -0.011 0.000 0.978 125 F CB 1.907 40.902 39.000 -0.009 0.000 1.378 125 F HN 0.299 nan 8.300 nan 0.000 0.495 126 S N -1.080 114.749 115.700 0.215 0.000 2.726 126 S HA 0.453 4.923 4.470 -0.000 0.000 0.308 126 S C 0.468 175.130 174.600 0.103 0.000 1.115 126 S CA -0.684 57.586 58.200 0.117 0.000 0.965 126 S CB 1.830 65.077 63.200 0.079 0.000 1.145 126 S HN 0.702 nan 8.310 nan 0.000 0.532 127 E N 0.748 120.985 120.200 0.063 0.000 2.017 127 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 127 E C 2.121 178.746 176.600 0.041 0.000 0.997 127 E CA 1.329 57.754 56.400 0.041 0.000 0.804 127 E CB -0.886 28.831 29.700 0.029 0.000 0.757 127 E HN 0.874 nan 8.360 nan 0.000 0.448 128 G N 0.893 109.719 108.800 0.043 0.000 2.450 128 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 128 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 128 G C 1.624 176.556 174.900 0.054 0.000 1.130 128 G CA 1.020 46.144 45.100 0.040 0.000 0.760 128 G HN 0.352 nan 8.290 nan 0.000 0.557 129 A N 0.586 123.456 122.820 0.084 0.000 1.898 129 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 129 A C 2.444 180.086 177.584 0.097 0.000 1.181 129 A CA 1.553 53.665 52.037 0.125 0.000 0.620 129 A CB -0.343 18.789 19.000 0.220 0.000 0.819 129 A HN 0.352 nan 8.150 nan 0.000 0.442 130 R N -0.377 120.157 120.500 0.056 0.000 2.061 130 R HA -0.113 4.226 4.340 -0.000 0.000 0.230 130 R C 2.208 178.496 176.300 -0.021 0.000 1.140 130 R CA 1.615 57.695 56.100 -0.034 0.000 0.940 130 R CB -0.445 29.819 30.300 -0.060 0.000 0.839 130 R HN 0.666 nan 8.270 nan 0.000 0.429 131 E N 0.723 120.922 120.200 -0.002 0.000 2.114 131 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 131 E C 1.916 178.520 176.600 0.007 0.000 1.008 131 E CA 1.523 57.923 56.400 0.001 0.000 0.810 131 E CB -0.048 29.657 29.700 0.008 0.000 0.739 131 E HN 0.307 nan 8.360 nan 0.000 0.456 132 K N 0.310 120.721 120.400 0.019 0.000 2.217 132 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 132 K C 2.132 178.749 176.600 0.027 0.000 1.051 132 K CA 0.851 57.153 56.287 0.026 0.000 0.952 132 K CB 0.141 32.661 32.500 0.034 0.000 0.736 132 K HN 0.007 nan 8.250 nan 0.000 0.453 133 V N 1.566 121.492 119.914 0.020 0.000 2.488 133 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 133 V C 1.611 177.709 176.094 0.005 0.000 1.046 133 V CA 1.599 63.910 62.300 0.018 0.000 1.053 133 V CB -0.261 31.562 31.823 0.001 0.000 0.679 133 V HN 0.285 nan 8.190 nan 0.000 0.458 134 E N 0.325 120.517 120.200 -0.013 0.000 2.435 134 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 134 E C 2.157 178.756 176.600 -0.002 0.000 1.029 134 E CA 0.638 57.029 56.400 -0.015 0.000 0.865 134 E CB -0.088 29.594 29.700 -0.031 0.000 0.833 134 E HN 0.621 nan 8.360 nan 0.000 0.510 135 G N 0.927 109.731 108.800 0.006 0.000 2.511 135 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.217 135 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.217 135 G C 1.221 176.131 174.900 0.017 0.000 1.133 135 G CA 0.483 45.590 45.100 0.011 0.000 0.792 135 G HN 0.253 nan 8.290 nan 0.000 0.539 136 A N -0.018 122.818 122.820 0.026 0.000 2.610 136 A HA 0.554 4.874 4.320 -0.000 0.000 0.286 136 A C 1.457 179.062 177.584 0.034 0.000 1.306 136 A CA 0.660 52.718 52.037 0.036 0.000 0.942 136 A CB -0.557 18.479 19.000 0.059 0.000 1.112 136 A HN 1.438 nan 8.150 nan 0.000 0.527 137 G N -0.739 108.073 108.800 0.020 0.000 2.333 137 G HA2 0.133 4.093 3.960 -0.000 0.000 0.296 137 G HA3 0.133 4.093 3.960 -0.000 0.000 0.296 137 G C 0.441 175.353 174.900 0.021 0.000 1.059 137 G CA 0.433 45.542 45.100 0.015 0.000 1.050 137 G HN 1.482 nan 8.290 nan 0.000 0.508 138 G N -1.050 107.760 108.800 0.017 0.000 2.658 138 G HA2 0.970 4.930 3.960 -0.000 0.000 0.292 138 G HA3 0.970 4.930 3.960 -0.000 0.000 0.292 138 G C -0.091 174.802 174.900 -0.011 0.000 1.320 138 G CA 0.416 45.528 45.100 0.019 0.000 0.933 138 G HN 1.493 nan 8.290 nan 0.000 0.476 139 S N -1.800 113.890 115.700 -0.016 0.000 2.689 139 S HA 0.807 5.277 4.470 -0.000 0.000 0.306 139 S C -1.117 173.423 174.600 -0.100 0.000 1.104 139 S CA -0.883 57.283 58.200 -0.056 0.000 0.973 139 S CB 2.122 65.299 63.200 -0.039 0.000 1.121 139 S HN 0.793 nan 8.310 nan 0.000 0.523 140 V N 1.192 120.988 119.914 -0.196 0.000 2.524 140 V HA 0.421 4.541 4.120 -0.000 0.000 0.297 140 V C -1.048 174.863 176.094 -0.304 0.000 1.035 140 V CA -0.457 61.606 62.300 -0.394 0.000 0.867 140 V CB 1.634 32.954 31.823 -0.839 0.000 1.004 140 V HN 0.993 nan 8.190 nan 0.000 0.426 141 E N 4.302 124.440 120.200 -0.105 0.000 2.113 141 E HA 0.382 4.732 4.350 -0.000 0.000 0.273 141 E C -0.943 175.755 176.600 0.163 0.000 0.924 141 E CA -0.841 55.567 56.400 0.014 0.000 0.764 141 E CB 2.240 31.966 29.700 0.044 0.000 1.104 141 E HN 0.403 nan 8.360 nan 0.000 0.406 142 L N 3.389 124.689 121.223 0.128 0.000 2.360 142 L HA 0.142 4.481 4.340 -0.000 0.000 0.276 142 L C 0.144 177.077 176.870 0.106 0.000 1.121 142 L CA 0.471 55.426 54.840 0.191 0.000 0.845 142 L CB 0.892 43.021 42.059 0.117 0.000 1.143 142 L HN 0.458 nan 8.230 nan 0.000 0.452 143 T N 3.296 117.905 114.554 0.092 0.000 2.726 143 T HA 0.045 4.395 4.350 -0.000 0.000 0.294 143 T C 1.018 175.734 174.700 0.028 0.000 1.013 143 T CA -0.161 61.969 62.100 0.049 0.000 0.996 143 T CB 0.326 69.214 68.868 0.033 0.000 1.016 143 T HN 0.624 nan 8.240 nan 0.000 0.529 144 D N 0.103 120.515 120.400 0.021 0.000 2.144 144 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 144 D C 2.101 178.404 176.300 0.006 0.000 0.984 144 D CA 0.742 54.750 54.000 0.013 0.000 0.834 144 D CB 0.001 40.809 40.800 0.014 0.000 0.955 144 D HN 0.289 nan 8.370 nan 0.000 0.465 145 L N 1.157 122.383 121.223 0.004 0.000 2.093 145 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 145 L C 2.378 179.227 176.870 -0.034 0.000 1.085 145 L CA 1.199 56.036 54.840 -0.006 0.000 0.755 145 L CB -0.378 41.685 42.059 0.006 0.000 0.904 145 L HN 0.002 nan 8.230 nan 0.000 0.435 146 G N -0.788 107.993 108.800 -0.032 0.000 2.535 146 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 146 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 146 G C 1.076 175.960 174.900 -0.027 0.000 1.122 146 G CA 0.312 45.385 45.100 -0.045 0.000 0.769 146 G HN 0.520 nan 8.290 nan 0.000 0.549 147 E N 0.378 120.570 120.200 -0.015 0.000 2.505 147 E HA 0.005 4.355 4.350 -0.000 0.000 0.197 147 E C 0.839 177.430 176.600 -0.015 0.000 1.111 147 E CA 0.023 56.418 56.400 -0.009 0.000 0.887 147 E CB 0.101 29.800 29.700 -0.001 0.000 0.913 147 E HN 0.549 nan 8.360 nan 0.000 0.517 148 E N 1.227 121.409 120.200 -0.031 0.000 2.304 148 E HA 0.077 4.427 4.350 -0.000 0.000 0.212 148 E C -0.141 176.440 176.600 -0.032 0.000 1.185 148 E CA -0.086 56.297 56.400 -0.030 0.000 1.326 148 E CB 0.232 29.909 29.700 -0.038 0.000 1.283 148 E HN 0.062 nan 8.360 nan 0.000 0.440 149 R N 1.730 122.216 120.500 -0.024 0.000 2.937 149 R HA 0.282 4.622 4.340 -0.000 0.000 0.264 149 R C -0.257 176.038 176.300 -0.007 0.000 1.334 149 R CA 0.029 56.118 56.100 -0.018 0.000 1.516 149 R CB 0.556 30.847 30.300 -0.015 0.000 1.187 149 R HN 0.159 nan 8.270 nan 0.000 0.609 150 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 55.803 -0.001 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