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 1vqk_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.011 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 S N 1.575 117.268 115.700 -0.011 0.000 2.707 2 S HA 0.526 4.996 4.470 -0.000 0.000 0.276 2 S C 1.352 175.941 174.600 -0.018 0.000 1.179 2 S CA -0.830 57.364 58.200 -0.011 0.000 0.992 2 S CB 1.653 64.849 63.200 -0.007 0.000 1.030 2 S HN 0.807 nan 8.310 nan 0.000 0.554 3 K N 0.742 121.132 120.400 -0.017 0.000 2.057 3 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 3 K C 2.039 178.615 176.600 -0.039 0.000 1.049 3 K CA 1.233 57.505 56.287 -0.025 0.000 0.931 3 K CB -0.308 32.182 32.500 -0.016 0.000 0.714 3 K HN 0.619 nan 8.250 nan 0.000 0.440 4 K N 0.651 121.037 120.400 -0.024 0.000 2.044 4 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 4 K C 2.075 178.649 176.600 -0.044 0.000 1.049 4 K CA 1.706 57.979 56.287 -0.023 0.000 0.927 4 K CB -0.103 32.401 32.500 0.006 0.000 0.713 4 K HN -0.066 nan 8.250 nan 0.000 0.443 5 K N 1.166 121.548 120.400 -0.029 0.000 2.360 5 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 5 K C 1.411 177.983 176.600 -0.047 0.000 1.046 5 K CA 1.222 57.492 56.287 -0.028 0.000 0.945 5 K CB 0.100 32.590 32.500 -0.016 0.000 0.750 5 K HN 0.053 nan 8.250 nan 0.000 0.464 6 R N -0.603 119.858 120.500 -0.065 0.000 2.334 6 R HA 0.101 4.441 4.340 -0.000 0.000 0.216 6 R C 1.170 177.397 176.300 -0.122 0.000 0.905 6 R CA 0.051 56.108 56.100 -0.072 0.000 1.064 6 R CB 0.354 30.622 30.300 -0.054 0.000 1.046 6 R HN 0.205 nan 8.270 nan 0.000 0.508 7 Q N 0.530 120.204 119.800 -0.210 0.000 2.297 7 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 7 Q C 0.403 176.192 176.000 -0.353 0.000 0.962 7 Q CA 0.638 56.188 55.803 -0.422 0.000 0.879 7 Q CB 0.085 28.284 28.738 -0.898 0.000 0.947 7 Q HN 0.079 nan 8.270 nan 0.000 0.462 8 R N 0.565 120.971 120.500 -0.157 0.000 2.458 8 R HA 0.142 4.482 4.340 -0.000 0.000 0.303 8 R C 0.938 177.229 176.300 -0.016 0.000 1.013 8 R CA 1.047 57.133 56.100 -0.024 0.000 1.026 8 R CB -0.030 30.274 30.300 0.006 0.000 0.948 8 R HN 0.483 nan 8.270 nan 0.000 0.417 9 G N 1.202 110.016 108.800 0.023 0.000 2.213 9 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.226 9 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.226 9 G C 0.820 175.729 174.900 0.015 0.000 0.992 9 G CA 0.415 45.524 45.100 0.015 0.000 0.632 9 G HN 0.605 nan 8.290 nan 0.000 0.511 10 S N 0.158 115.863 115.700 0.008 0.000 2.489 10 S HA 0.195 4.665 4.470 -0.000 0.000 0.228 10 S C 1.622 176.263 174.600 0.069 0.000 0.995 10 S CA 1.411 59.620 58.200 0.015 0.000 0.934 10 S CB 0.189 63.368 63.200 -0.035 0.000 0.771 10 S HN 1.619 nan 8.310 nan 0.000 0.522 11 R N 0.130 120.702 120.500 0.119 0.000 1.242 11 R HA -0.264 4.076 4.340 -0.000 0.000 0.031 11 R C 1.253 177.645 176.300 0.155 0.000 0.958 11 R CA 2.531 58.696 56.100 0.109 0.000 1.982 11 R CB -2.614 27.711 30.300 0.041 0.000 0.179 11 R HN 0.655 nan 8.270 nan 0.000 0.729 12 T N -2.013 112.627 114.554 0.143 0.000 3.107 12 T HA 0.170 4.520 4.350 -0.000 0.000 0.249 12 T C 0.422 175.248 174.700 0.210 0.000 1.096 12 T CA 0.620 62.802 62.100 0.137 0.000 1.012 12 T CB -0.371 68.554 68.868 0.095 0.000 0.977 12 T HN 0.624 nan 8.240 nan 0.000 0.527 13 H N 1.257 120.338 119.070 0.018 0.000 2.594 13 H HA -0.224 4.332 4.556 -0.000 0.000 0.316 13 H C 1.563 176.903 175.328 0.021 0.000 1.107 13 H CA 0.440 56.499 56.048 0.018 0.000 1.133 13 H CB -1.606 28.167 29.762 0.018 0.000 1.459 13 H HN 0.814 nan 8.280 nan 0.000 0.411 14 G N -1.342 107.518 108.800 0.100 0.000 2.184 14 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 14 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 14 G C 1.192 176.138 174.900 0.078 0.000 0.975 14 G CA 0.476 45.617 45.100 0.069 0.000 0.642 14 G HN 0.802 nan 8.290 nan 0.000 0.536 15 G N -0.294 108.560 108.800 0.090 0.000 2.813 15 G HA2 0.521 4.480 3.960 -0.000 0.000 0.209 15 G HA3 0.521 4.480 3.960 -0.000 0.000 0.209 15 G C 1.597 176.537 174.900 0.066 0.000 1.150 15 G CA 1.556 46.705 45.100 0.082 0.000 0.785 15 G HN 2.094 nan 8.290 nan 0.000 0.535 16 G N -0.209 108.627 108.800 0.061 0.000 2.512 16 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.240 16 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.240 16 G C 0.421 175.354 174.900 0.055 0.000 1.246 16 G CA 0.260 45.391 45.100 0.052 0.000 0.919 16 G HN 1.266 nan 8.290 nan 0.000 0.577 17 S N 0.753 116.483 115.700 0.050 0.000 2.558 17 S HA 0.131 4.601 4.470 -0.000 0.000 0.293 17 S C 1.712 176.359 174.600 0.079 0.000 1.292 17 S CA 1.005 59.250 58.200 0.075 0.000 1.063 17 S CB 0.261 63.492 63.200 0.051 0.000 0.831 17 S HN 1.834 nan 8.310 nan 0.000 0.499 18 H N 3.950 123.004 119.070 -0.026 0.000 2.567 18 H HA 0.144 4.700 4.556 -0.000 0.000 0.276 18 H C 0.786 176.078 175.328 -0.060 0.000 1.016 18 H CA 0.934 56.958 56.048 -0.039 0.000 1.186 18 H CB -0.128 29.618 29.762 -0.027 0.000 1.351 18 H HN 0.701 nan 8.280 nan 0.000 0.605 19 K N -0.015 120.170 120.400 -0.358 0.000 2.374 19 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 19 K C 1.170 177.607 176.600 -0.271 0.000 1.023 19 K CA -0.116 55.933 56.287 -0.397 0.000 1.103 19 K CB 0.513 32.861 32.500 -0.254 0.000 0.848 19 K HN 0.190 nan 8.250 nan 0.000 0.528 20 N N 1.633 120.177 118.700 -0.260 0.000 2.124 20 N HA -0.061 4.678 4.740 -0.000 0.000 0.189 20 N C 0.369 175.396 175.510 -0.805 0.000 1.050 20 N CA 0.953 53.742 53.050 -0.435 0.000 0.848 20 N CB -0.095 38.218 38.487 -0.291 0.000 1.027 20 N HN 0.009 nan 8.380 nan 0.000 0.435 21 R N 2.017 122.176 120.500 -0.568 0.000 2.824 21 R HA 0.110 4.450 4.340 -0.000 0.000 0.240 21 R C 0.686 176.862 176.300 -0.208 0.000 1.548 21 R CA 0.287 56.160 56.100 -0.378 0.000 1.119 21 R CB 0.248 30.473 30.300 -0.124 0.000 1.189 21 R HN 0.255 nan 8.270 nan 0.000 0.596 22 R N -0.001 120.388 120.500 -0.186 0.000 2.618 22 R HA 0.378 4.718 4.340 -0.000 0.000 0.108 22 R C 1.062 177.353 176.300 -0.015 0.000 1.220 22 R CA -0.430 55.616 56.100 -0.090 0.000 1.020 22 R CB -0.137 30.103 30.300 -0.100 0.000 0.950 22 R HN 0.448 nan 8.270 nan 0.000 0.397 23 G N -0.465 108.336 108.800 0.002 0.000 2.582 23 G HA2 0.320 4.280 3.960 -0.000 0.000 0.232 23 G HA3 0.320 4.280 3.960 -0.000 0.000 0.232 23 G C 0.599 175.534 174.900 0.060 0.000 1.458 23 G CA 0.228 45.344 45.100 0.025 0.000 1.062 23 G HN 0.482 nan 8.290 nan 0.000 0.566 24 A N -0.900 121.950 122.820 0.049 0.000 2.178 24 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 24 A C 2.410 180.036 177.584 0.070 0.000 1.157 24 A CA 1.919 53.990 52.037 0.058 0.000 0.689 24 A CB -0.825 18.201 19.000 0.043 0.000 0.787 24 A HN 0.931 nan 8.150 nan 0.000 0.465 25 G N -1.256 107.583 108.800 0.065 0.000 2.432 25 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 25 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 25 G C 1.415 176.381 174.900 0.110 0.000 1.135 25 G CA 1.227 46.364 45.100 0.062 0.000 0.767 25 G HN 0.715 nan 8.290 nan 0.000 0.550 26 H N 0.574 119.648 119.070 0.006 0.000 2.545 26 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 26 H C 2.218 177.560 175.328 0.023 0.000 1.020 26 H CA 0.723 56.776 56.048 0.008 0.000 1.243 26 H CB 0.124 29.886 29.762 -0.000 0.000 1.377 26 H HN 0.319 nan 8.280 nan 0.000 0.581 27 R N -1.415 119.103 120.500 0.031 0.000 2.476 27 R HA 0.229 4.569 4.340 -0.000 0.000 0.276 27 R C 0.837 177.169 176.300 0.053 0.000 0.941 27 R CA 0.421 56.513 56.100 -0.015 0.000 1.088 27 R CB 0.816 31.122 30.300 0.010 0.000 1.216 27 R HN 0.311 nan 8.270 nan 0.000 0.533 28 G N 1.268 110.123 108.800 0.092 0.000 2.176 28 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.252 28 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.252 28 G C 0.364 175.408 174.900 0.240 0.000 1.024 28 G CA 0.177 45.393 45.100 0.194 0.000 0.755 28 G HN 0.759 nan 8.290 nan 0.000 0.507 29 G N -1.920 106.954 108.800 0.123 0.000 2.539 29 G HA2 0.276 4.236 3.960 -0.000 0.000 0.686 29 G HA3 0.276 4.236 3.960 -0.000 0.000 0.686 29 G C -0.352 174.590 174.900 0.070 0.000 1.258 29 G CA -0.124 45.037 45.100 0.101 0.000 0.846 29 G HN 0.858 nan 8.290 nan 0.000 0.647 30 R N 0.596 121.127 120.500 0.051 0.000 2.490 30 R HA 0.584 4.924 4.340 -0.000 0.000 0.278 30 R C 1.475 177.795 176.300 0.033 0.000 1.069 30 R CA 0.762 56.885 56.100 0.037 0.000 1.080 30 R CB 0.904 31.222 30.300 0.030 0.000 1.030 30 R HN 2.321 nan 8.270 nan 0.000 0.491 31 G N 2.053 110.870 108.800 0.029 0.000 2.583 31 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.292 31 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.292 31 G C -0.177 174.746 174.900 0.038 0.000 1.203 31 G CA 0.347 45.465 45.100 0.029 0.000 0.987 31 G HN 0.685 nan 8.290 nan 0.000 0.554 32 D N 2.503 122.928 120.400 0.042 0.000 2.690 32 D HA 0.485 5.125 4.640 -0.000 0.000 0.236 32 D C 1.169 177.459 176.300 -0.017 0.000 1.218 32 D CA 0.780 54.811 54.000 0.052 0.000 0.829 32 D CB -0.286 40.569 40.800 0.092 0.000 1.009 32 D HN 0.824 nan 8.370 nan 0.000 0.482 33 A N -0.456 122.362 122.820 -0.003 0.000 2.511 33 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 33 A C 1.574 179.091 177.584 -0.112 0.000 1.069 33 A CA 0.620 52.654 52.037 -0.005 0.000 0.763 33 A CB 0.192 19.231 19.000 0.065 0.000 1.001 33 A HN 0.410 nan 8.150 nan 0.000 0.498 34 G N 1.967 110.695 108.800 -0.120 0.000 2.153 34 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 34 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 34 G C 0.736 175.430 174.900 -0.344 0.000 0.994 34 G CA 0.926 45.830 45.100 -0.327 0.000 0.698 34 G HN 1.544 nan 8.290 nan 0.000 0.521 35 R N 0.748 121.048 120.500 -0.333 0.000 2.377 35 R HA 0.105 4.445 4.340 -0.000 0.000 0.207 35 R C 1.395 177.496 176.300 -0.331 0.000 1.075 35 R CA 1.890 57.642 56.100 -0.579 0.000 1.035 35 R CB -0.232 29.457 30.300 -1.018 0.000 0.857 35 R HN 0.488 nan 8.270 nan 0.000 0.475 36 D N -2.045 118.256 120.400 -0.165 0.000 2.520 36 D HA 0.130 4.770 4.640 -0.000 0.000 0.223 36 D C 0.375 176.660 176.300 -0.025 0.000 1.186 36 D CA -0.250 53.706 54.000 -0.074 0.000 0.821 36 D CB 0.352 41.105 40.800 -0.079 0.000 1.072 36 D HN -0.053 nan 8.370 nan 0.000 0.518 37 K N 0.486 120.886 120.400 0.001 0.000 4.487 37 K HA 0.135 4.455 4.320 -0.000 0.000 0.281 37 K C 1.836 178.542 176.600 0.176 0.000 1.137 37 K CA 0.162 56.504 56.287 0.092 0.000 1.838 37 K CB -0.947 31.652 32.500 0.166 0.000 3.041 37 K HN 0.075 nan 8.250 nan 0.000 0.759 38 H N 1.568 120.689 119.070 0.085 0.000 2.489 38 H HA 0.081 4.637 4.556 -0.000 0.000 0.293 38 H C -0.283 175.100 175.328 0.093 0.000 1.066 38 H CA 0.985 57.094 56.048 0.101 0.000 1.305 38 H CB 0.112 29.914 29.762 0.066 0.000 1.386 38 H HN 0.346 nan 8.280 nan 0.000 0.551 39 E N 0.723 120.778 120.200 -0.242 0.000 3.167 39 E HA 0.108 4.458 4.350 -0.000 0.000 0.210 39 E C 0.305 176.816 176.600 -0.147 0.000 1.004 39 E CA -0.467 55.834 56.400 -0.165 0.000 1.256 39 E CB -0.082 29.498 29.700 -0.201 0.000 1.193 39 E HN 0.439 nan 8.360 nan 0.000 0.448 40 F N 0.021 119.834 119.950 -0.229 0.000 2.293 40 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 40 F C 1.059 176.804 175.800 -0.093 0.000 1.086 40 F CA 0.278 58.151 58.000 -0.210 0.000 1.375 40 F CB -0.603 38.244 39.000 -0.255 0.000 1.045 40 F HN 0.019 nan 8.300 nan 0.000 0.516 41 H N 2.771 121.316 119.070 -0.875 0.000 3.173 41 H HA -0.086 4.470 4.556 -0.000 0.000 0.311 41 H C 0.642 175.881 175.328 -0.148 0.000 0.972 41 H CA 0.965 56.669 56.048 -0.574 0.000 1.384 41 H CB -0.431 28.994 29.762 -0.563 0.000 1.349 41 H HN 0.532 nan 8.280 nan 0.000 0.582 42 N N 0.199 118.930 118.700 0.052 0.000 2.732 42 N HA -0.249 4.491 4.740 -0.000 0.000 0.250 42 N C -0.464 175.052 175.510 0.009 0.000 1.097 42 N CA 0.478 53.544 53.050 0.027 0.000 0.812 42 N CB -1.062 37.412 38.487 -0.021 0.000 1.148 42 N HN 0.651 nan 8.380 nan 0.000 0.572 43 H N 0.889 119.969 119.070 0.016 0.000 2.481 43 H HA 0.235 4.791 4.556 -0.000 0.000 0.339 43 H C 0.075 175.421 175.328 0.030 0.000 1.131 43 H CA -0.411 55.647 56.048 0.016 0.000 1.301 43 H CB 0.786 30.558 29.762 0.017 0.000 1.476 43 H HN 0.015 nan 8.280 nan 0.000 0.529 44 E N 4.175 124.460 120.200 0.141 0.000 2.415 44 E HA 0.018 4.368 4.350 -0.000 0.000 0.262 44 E C -2.017 174.657 176.600 0.123 0.000 1.038 44 E CA -1.280 55.180 56.400 0.101 0.000 0.921 44 E CB 0.416 30.157 29.700 0.069 0.000 0.950 44 E HN 0.528 nan 8.360 nan 0.000 0.438 45 P HA 0.131 nan 4.420 nan 0.000 0.274 45 P C -0.051 177.273 177.300 0.039 0.000 1.237 45 P CA -0.236 62.899 63.100 0.058 0.000 0.793 45 P CB 0.733 32.458 31.700 0.041 0.000 0.977 46 L N 0.513 121.747 121.223 0.018 0.000 2.473 46 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 46 L C 1.254 178.129 176.870 0.009 0.000 1.215 46 L CA 0.658 55.503 54.840 0.008 0.000 0.823 46 L CB -0.397 41.656 42.059 -0.010 0.000 1.099 46 L HN 0.822 nan 8.230 nan 0.000 0.483 47 G N 0.983 109.789 108.800 0.009 0.000 2.406 47 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.680 47 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.680 47 G C -1.495 173.414 174.900 0.015 0.000 1.338 47 G CA -0.946 44.160 45.100 0.010 0.000 0.941 47 G HN 0.471 nan 8.290 nan 0.000 0.633 48 K N -0.511 119.900 120.400 0.017 0.000 2.123 48 K HA 0.816 5.136 4.320 -0.000 0.000 0.248 48 K C -0.272 176.344 176.600 0.027 0.000 0.969 48 K CA -0.610 55.691 56.287 0.023 0.000 0.882 48 K CB 1.910 34.426 32.500 0.026 0.000 1.080 48 K HN 0.700 nan 8.250 nan 0.000 0.441 49 S N 0.244 115.963 115.700 0.033 0.000 2.563 49 S HA 0.555 5.025 4.470 -0.000 0.000 0.279 49 S C -0.444 174.185 174.600 0.050 0.000 1.155 49 S CA 0.249 58.472 58.200 0.037 0.000 0.928 49 S CB 0.921 64.136 63.200 0.024 0.000 1.107 49 S HN 0.991 nan 8.310 nan 0.000 0.462 50 G N 3.213 112.063 108.800 0.083 0.000 2.641 50 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.254 50 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.254 50 G C -0.559 174.468 174.900 0.212 0.000 1.315 50 G CA 0.568 45.748 45.100 0.132 0.000 0.907 50 G HN 1.989 nan 8.290 nan 0.000 0.572 51 F N -2.308 117.644 119.950 0.003 0.000 2.789 51 F HA 0.900 5.427 4.527 -0.000 0.000 0.319 51 F C -0.687 175.115 175.800 0.003 0.000 1.168 51 F CA -1.404 56.598 58.000 0.003 0.000 0.934 51 F CB 1.325 40.327 39.000 0.003 0.000 1.375 51 F HN 0.616 nan 8.300 nan 0.000 0.480 52 K N 1.420 121.751 120.400 -0.115 0.000 2.371 52 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 52 K C -1.166 175.444 176.600 0.017 0.000 0.934 52 K CA -1.002 55.150 56.287 -0.225 0.000 0.798 52 K CB 2.820 35.273 32.500 -0.078 0.000 1.204 52 K HN 0.607 nan 8.250 nan 0.000 0.427 53 R N 1.950 122.422 120.500 -0.047 0.000 2.500 53 R HA 0.296 4.636 4.340 -0.000 0.000 0.275 53 R C -2.221 174.116 176.300 0.060 0.000 1.051 53 R CA -1.860 54.311 56.100 0.120 0.000 1.088 53 R CB 0.313 30.676 30.300 0.105 0.000 1.063 53 R HN 0.392 nan 8.270 nan 0.000 0.511 54 P HA -0.052 nan 4.420 nan 0.000 0.265 54 P C -0.369 176.946 177.300 0.025 0.000 1.193 54 P CA 0.238 63.364 63.100 0.043 0.000 0.765 54 P CB 0.646 32.372 31.700 0.043 0.000 0.823 55 Q N 2.247 122.055 119.800 0.013 0.000 2.308 55 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 55 Q C 1.435 177.439 176.000 0.007 0.000 0.985 55 Q CA 1.552 57.357 55.803 0.004 0.000 0.881 55 Q CB -0.300 28.437 28.738 -0.001 0.000 0.917 55 Q HN 0.622 nan 8.270 nan 0.000 0.443 56 K N -0.731 119.677 120.400 0.013 0.000 2.387 56 K HA 0.147 4.467 4.320 -0.000 0.000 0.198 56 K C 0.723 177.335 176.600 0.020 0.000 1.022 56 K CA 0.137 56.432 56.287 0.014 0.000 1.128 56 K CB 0.782 33.289 32.500 0.013 0.000 0.853 56 K HN -0.071 nan 8.250 nan 0.000 0.523 57 V N 1.114 121.043 119.914 0.025 0.000 3.276 57 V HA 0.105 4.225 4.120 -0.000 0.000 0.319 57 V C -0.183 175.932 176.094 0.034 0.000 1.427 57 V CA -0.192 62.128 62.300 0.032 0.000 1.102 57 V CB 0.025 31.873 31.823 0.041 0.000 1.020 57 V HN 0.295 nan 8.190 nan 0.000 0.456 58 Q N 0.793 120.608 119.800 0.024 0.000 2.282 58 Q HA 0.512 4.852 4.340 -0.000 0.000 0.260 58 Q C -0.644 175.368 176.000 0.019 0.000 0.964 58 Q CA -0.238 55.576 55.803 0.018 0.000 0.880 58 Q CB 2.254 30.991 28.738 -0.000 0.000 1.286 58 Q HN 0.495 nan 8.270 nan 0.000 0.445 59 E N 1.551 121.770 120.200 0.031 0.000 2.204 59 E HA 0.211 4.561 4.350 -0.000 0.000 0.276 59 E C -0.971 175.613 176.600 -0.027 0.000 0.974 59 E CA -0.455 55.967 56.400 0.036 0.000 0.815 59 E CB 1.632 31.411 29.700 0.133 0.000 1.119 59 E HN 0.372 nan 8.360 nan 0.000 0.393 60 E N 2.248 122.394 120.200 -0.091 0.000 2.186 60 E HA 0.429 4.779 4.350 -0.000 0.000 0.255 60 E C -1.415 174.999 176.600 -0.311 0.000 0.881 60 E CA -0.700 55.609 56.400 -0.150 0.000 0.752 60 E CB 1.000 30.636 29.700 -0.106 0.000 1.176 60 E HN 0.577 nan 8.360 nan 0.000 0.421 61 A N 3.209 125.762 122.820 -0.446 0.000 2.354 61 A HA 0.631 4.951 4.320 -0.000 0.000 0.269 61 A C -0.077 177.271 177.584 -0.393 0.000 1.109 61 A CA -0.099 51.482 52.037 -0.760 0.000 0.800 61 A CB 0.957 19.437 19.000 -0.867 0.000 1.045 61 A HN 0.659 nan 8.150 nan 0.000 0.489 62 A N 2.442 125.053 122.820 -0.349 0.000 2.269 62 A HA 0.619 4.939 4.320 -0.000 0.000 0.302 62 A C 0.600 178.093 177.584 -0.151 0.000 1.266 62 A CA 0.193 52.117 52.037 -0.188 0.000 0.894 62 A CB -0.275 18.640 19.000 -0.141 0.000 1.147 62 A HN 1.362 nan 8.150 nan 0.000 0.537 63 T N 0.152 114.640 114.554 -0.111 0.000 2.950 63 T HA 0.790 5.140 4.350 -0.000 0.000 0.288 63 T C -0.297 174.367 174.700 -0.059 0.000 1.035 63 T CA -0.715 61.337 62.100 -0.080 0.000 1.028 63 T CB 1.364 70.195 68.868 -0.061 0.000 1.109 63 T HN 0.911 nan 8.240 nan 0.000 0.514 64 I N 0.186 120.726 120.570 -0.049 0.000 2.787 64 I HA 0.336 4.505 4.170 -0.000 0.000 0.294 64 I C -1.767 174.339 176.117 -0.019 0.000 1.365 64 I CA -0.788 60.492 61.300 -0.034 0.000 1.029 64 I CB 2.180 40.158 38.000 -0.036 0.000 1.313 64 I HN 0.693 nan 8.210 nan 0.000 0.431 65 D N 5.781 126.175 120.400 -0.009 0.000 2.210 65 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 65 D C 1.355 177.662 176.300 0.012 0.000 1.062 65 D CA -0.190 53.812 54.000 0.004 0.000 0.891 65 D CB 2.481 43.282 40.800 0.001 0.000 1.186 65 D HN 0.475 nan 8.370 nan 0.000 0.432 66 V N 1.974 121.905 119.914 0.028 0.000 2.370 66 V HA -0.309 3.810 4.120 -0.000 0.000 0.252 66 V C 2.314 178.416 176.094 0.014 0.000 1.068 66 V CA 1.892 64.213 62.300 0.034 0.000 1.061 66 V CB -0.780 31.070 31.823 0.045 0.000 0.656 66 V HN 0.619 nan 8.190 nan 0.000 0.455 67 R N 0.816 121.319 120.500 0.004 0.000 2.103 67 R HA -0.271 4.068 4.340 -0.000 0.000 0.242 67 R C 2.457 178.753 176.300 -0.007 0.000 1.142 67 R CA 2.334 58.431 56.100 -0.006 0.000 0.960 67 R CB -0.508 29.787 30.300 -0.008 0.000 0.858 67 R HN 0.774 nan 8.270 nan 0.000 0.439 68 E N 0.322 120.519 120.200 -0.006 0.000 2.031 68 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 68 E C 2.081 178.674 176.600 -0.011 0.000 0.994 68 E CA 1.646 58.040 56.400 -0.010 0.000 0.800 68 E CB -0.102 29.591 29.700 -0.012 0.000 0.752 68 E HN 0.461 nan 8.360 nan 0.000 0.447 69 I N 1.017 121.583 120.570 -0.006 0.000 2.076 69 I HA -0.288 3.882 4.170 -0.000 0.000 0.237 69 I C 2.412 178.519 176.117 -0.017 0.000 1.059 69 I CA 1.780 63.074 61.300 -0.009 0.000 1.317 69 I CB -0.446 37.561 38.000 0.012 0.000 1.037 69 I HN 0.181 nan 8.210 nan 0.000 0.398 70 D N 0.862 121.265 120.400 0.005 0.000 2.133 70 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 70 D C 2.032 178.357 176.300 0.042 0.000 0.997 70 D CA 1.429 55.450 54.000 0.035 0.000 0.840 70 D CB 0.005 40.806 40.800 0.002 0.000 0.947 70 D HN 0.322 nan 8.370 nan 0.000 0.452 71 E N -0.763 119.441 120.200 0.007 0.000 2.338 71 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 71 E C 0.552 177.150 176.600 -0.003 0.000 1.007 71 E CA 0.492 56.898 56.400 0.010 0.000 0.849 71 E CB 0.039 29.737 29.700 -0.004 0.000 0.774 71 E HN 0.382 nan 8.360 nan 0.000 0.506 72 N N 0.342 119.023 118.700 -0.033 0.000 2.291 72 N HA 0.013 4.753 4.740 -0.000 0.000 0.244 72 N C 1.487 176.921 175.510 -0.127 0.000 1.216 72 N CA 0.190 53.205 53.050 -0.059 0.000 0.879 72 N CB 1.161 39.621 38.487 -0.044 0.000 1.167 72 N HN 0.028 nan 8.380 nan 0.000 0.515 73 V N -0.078 119.708 119.914 -0.214 0.000 2.219 73 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 73 V C 2.720 178.547 176.094 -0.445 0.000 1.053 73 V CA 2.531 64.531 62.300 -0.501 0.000 1.009 73 V CB -1.880 29.386 31.823 -0.928 0.000 0.636 73 V HN 0.329 nan 8.190 nan 0.000 0.445 74 T N 0.278 114.639 114.554 -0.322 0.000 2.665 74 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 74 T C 1.966 176.634 174.700 -0.054 0.000 1.035 74 T CA 2.318 64.350 62.100 -0.113 0.000 1.151 74 T CB -1.020 67.820 68.868 -0.047 0.000 0.862 74 T HN 0.512 nan 8.240 nan 0.000 0.438 75 L N 0.318 121.505 121.223 -0.061 0.000 2.079 75 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 75 L C 1.946 178.799 176.870 -0.029 0.000 1.081 75 L CA 1.030 55.850 54.840 -0.033 0.000 0.752 75 L CB -0.911 41.129 42.059 -0.032 0.000 0.896 75 L HN 0.279 nan 8.230 nan 0.000 0.433 76 L N 0.928 122.118 121.223 -0.054 0.000 2.821 76 L HA 0.113 4.453 4.340 -0.000 0.000 0.239 76 L C 1.942 178.814 176.870 0.002 0.000 1.391 76 L CA -0.482 54.337 54.840 -0.033 0.000 1.231 76 L CB -0.200 41.825 42.059 -0.057 0.000 1.598 76 L HN 0.132 nan 8.230 nan 0.000 0.428 77 A N 0.676 123.508 122.820 0.021 0.000 2.019 77 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 77 A C 2.141 179.756 177.584 0.052 0.000 1.164 77 A CA 1.318 53.389 52.037 0.056 0.000 0.644 77 A CB -0.127 18.899 19.000 0.043 0.000 0.805 77 A HN 0.535 nan 8.150 nan 0.000 0.449 78 A N -0.129 122.711 122.820 0.032 0.000 2.223 78 A HA 0.298 4.618 4.320 -0.000 0.000 0.222 78 A C -0.400 177.205 177.584 0.035 0.000 1.317 78 A CA 0.198 52.252 52.037 0.029 0.000 0.985 78 A CB -0.304 18.706 19.000 0.018 0.000 0.858 78 A HN 0.363 nan 8.150 nan 0.000 0.496 79 D N 0.312 120.745 120.400 0.055 0.000 2.891 79 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 79 D C -1.426 174.939 176.300 0.108 0.000 1.321 79 D CA -0.438 53.602 54.000 0.066 0.000 0.929 79 D CB 0.961 41.793 40.800 0.053 0.000 1.551 79 D HN 0.168 nan 8.370 nan 0.000 0.574 80 D N 0.150 120.602 120.400 0.086 0.000 2.824 80 D HA -0.112 4.528 4.640 -0.000 0.000 0.097 80 D C -0.252 176.117 176.300 0.115 0.000 0.905 80 D CA 1.117 55.166 54.000 0.082 0.000 0.421 80 D CB 0.525 41.367 40.800 0.069 0.000 0.878 80 D HN -0.007 nan 8.370 nan 0.000 0.363 81 V N 1.476 121.397 119.914 0.012 0.000 2.465 81 V HA 0.566 4.686 4.120 -0.000 0.000 0.263 81 V C 0.563 176.554 176.094 -0.170 0.000 0.981 81 V CA -0.389 61.822 62.300 -0.148 0.000 0.838 81 V CB 0.909 32.627 31.823 -0.175 0.000 1.068 81 V HN 0.745 nan 8.190 nan 0.000 0.458 82 A N 3.100 125.838 122.820 -0.137 0.000 2.529 82 A HA 0.706 5.025 4.320 -0.000 0.000 0.269 82 A C 0.748 178.251 177.584 -0.135 0.000 1.509 82 A CA -0.270 51.707 52.037 -0.100 0.000 0.857 82 A CB 0.181 19.156 19.000 -0.043 0.000 1.531 82 A HN 0.853 nan 8.150 nan 0.000 0.541 90 R N 1.672 122.290 120.500 0.198 0.000 2.255 90 R HA 0.805 5.145 4.340 -0.000 0.000 0.326 90 R C -1.973 174.404 176.300 0.129 0.000 0.986 90 R CA -0.536 55.641 56.100 0.128 0.000 0.847 90 R CB 1.627 31.974 30.300 0.077 0.000 1.111 90 R HN 0.651 nan 8.270 nan 0.000 0.452 91 V N 4.466 124.449 119.914 0.114 0.000 2.623 91 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 91 V C -1.372 174.773 176.094 0.084 0.000 1.054 91 V CA -0.818 61.535 62.300 0.089 0.000 0.882 91 V CB 1.959 33.826 31.823 0.073 0.000 1.002 91 V HN 0.813 nan 8.190 nan 0.000 0.424 92 D N 5.231 125.670 120.400 0.065 0.000 2.422 92 D HA 0.202 4.842 4.640 -0.000 0.000 0.227 92 D C 1.207 177.530 176.300 0.040 0.000 1.190 92 D CA 0.074 54.109 54.000 0.059 0.000 0.905 92 D CB 1.603 42.430 40.800 0.046 0.000 1.034 92 D HN 0.393 nan 8.370 nan 0.000 0.507 93 V N 5.192 125.129 119.914 0.039 0.000 2.363 93 V HA -0.318 3.801 4.120 -0.000 0.000 0.254 93 V C 2.478 178.568 176.094 -0.007 0.000 1.074 93 V CA 1.789 64.093 62.300 0.008 0.000 1.069 93 V CB -0.529 31.279 31.823 -0.025 0.000 0.659 93 V HN 0.564 nan 8.190 nan 0.000 0.455 94 R N 0.207 120.706 120.500 -0.003 0.000 2.127 94 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 94 R C 1.719 178.018 176.300 -0.002 0.000 1.134 94 R CA 1.639 57.736 56.100 -0.005 0.000 0.975 94 R CB -0.367 29.937 30.300 0.006 0.000 0.865 94 R HN 0.603 nan 8.270 nan 0.000 0.447 95 D N -0.390 120.013 120.400 0.006 0.000 2.340 95 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 95 D C 1.281 177.581 176.300 0.000 0.000 1.039 95 D CA 0.543 54.546 54.000 0.005 0.000 0.866 95 D CB 0.617 41.424 40.800 0.012 0.000 0.913 95 D HN 0.094 nan 8.370 nan 0.000 0.523 96 V N 0.075 119.987 119.914 -0.003 0.000 2.908 96 V HA 0.011 4.131 4.120 -0.000 0.000 0.240 96 V C 1.047 177.132 176.094 -0.016 0.000 1.117 96 V CA 0.224 62.519 62.300 -0.008 0.000 1.133 96 V CB 0.744 32.563 31.823 -0.007 0.000 0.857 96 V HN -0.097 nan 8.190 nan 0.000 0.478 97 V N 2.199 122.101 119.914 -0.021 0.000 2.572 97 V HA 0.089 4.209 4.120 -0.000 0.000 0.291 97 V C 0.447 176.525 176.094 -0.028 0.000 1.039 97 V CA -0.151 62.131 62.300 -0.029 0.000 1.055 97 V CB 0.353 32.151 31.823 -0.041 0.000 0.969 97 V HN 0.493 nan 8.190 nan 0.000 0.482 98 E N 3.197 123.380 120.200 -0.028 0.000 2.371 98 E HA 0.255 4.605 4.350 -0.000 0.000 0.257 98 E C 0.531 177.111 176.600 -0.033 0.000 1.134 98 E CA -0.185 56.199 56.400 -0.026 0.000 0.919 98 E CB 0.327 30.012 29.700 -0.024 0.000 1.025 98 E HN 0.780 nan 8.360 nan 0.000 0.438 99 E N -0.979 119.202 120.200 -0.031 0.000 3.370 99 E HA -0.321 4.029 4.350 -0.000 0.000 0.291 99 E C 0.528 177.102 176.600 -0.045 0.000 0.916 99 E CA 0.529 56.907 56.400 -0.037 0.000 0.981 99 E CB -1.514 28.160 29.700 -0.043 0.000 1.498 99 E HN 0.538 nan 8.360 nan 0.000 0.452 100 A N 0.336 123.132 122.820 -0.040 0.000 2.252 100 A HA -0.095 4.225 4.320 -0.000 0.000 0.207 100 A C 1.479 179.044 177.584 -0.032 0.000 1.194 100 A CA 1.032 53.043 52.037 -0.042 0.000 0.809 100 A CB 0.093 19.073 19.000 -0.034 0.000 0.814 100 A HN 0.291 nan 8.150 nan 0.000 0.482 101 D N 0.591 120.974 120.400 -0.028 0.000 2.320 101 D HA -0.090 4.550 4.640 -0.000 0.000 0.228 101 D C 0.542 176.828 176.300 -0.022 0.000 0.978 101 D CA 1.029 55.017 54.000 -0.019 0.000 0.905 101 D CB -0.545 40.246 40.800 -0.015 0.000 1.051 101 D HN 0.619 nan 8.370 nan 0.000 0.471 102 D N 1.278 121.661 120.400 -0.028 0.000 2.332 102 D HA 0.148 4.787 4.640 -0.000 0.000 0.244 102 D C 0.242 176.516 176.300 -0.043 0.000 1.136 102 D CA 0.005 53.987 54.000 -0.029 0.000 0.884 102 D CB 0.045 40.828 40.800 -0.028 0.000 0.906 102 D HN -0.015 nan 8.370 nan 0.000 0.520 103 A N 0.279 123.067 122.820 -0.054 0.000 2.340 103 A HA 0.295 4.615 4.320 -0.000 0.000 0.331 103 A C 0.619 178.163 177.584 -0.067 0.000 1.140 103 A CA -0.724 51.259 52.037 -0.091 0.000 0.801 103 A CB 1.439 20.360 19.000 -0.132 0.000 1.234 103 A HN -0.163 nan 8.150 nan 0.000 0.469 104 D N -0.571 119.781 120.400 -0.080 0.000 2.277 104 D HA 0.093 4.733 4.640 -0.000 0.000 0.208 104 D C -0.343 176.049 176.300 0.153 0.000 0.962 104 D CA 2.045 56.067 54.000 0.036 0.000 0.865 104 D CB 0.007 40.868 40.800 0.101 0.000 0.939 104 D HN 0.618 nan 8.370 nan 0.000 0.510 105 Y N -3.221 117.063 120.300 -0.028 0.000 2.732 105 Y HA 0.422 4.971 4.550 -0.000 0.000 0.342 105 Y C -1.634 174.233 175.900 -0.055 0.000 1.203 105 Y CA -1.381 56.696 58.100 -0.038 0.000 1.092 105 Y CB 0.718 39.157 38.460 -0.035 0.000 1.345 105 Y HN -0.367 nan 8.280 nan 0.000 0.458 106 V N 2.469 122.469 119.914 0.143 0.000 2.435 106 V HA 0.548 4.668 4.120 -0.000 0.000 0.290 106 V C -0.486 175.630 176.094 0.036 0.000 1.030 106 V CA -0.801 61.504 62.300 0.008 0.000 0.881 106 V CB 1.348 33.149 31.823 -0.036 0.000 0.983 106 V HN 0.750 nan 8.190 nan 0.000 0.445 107 K N 3.484 123.866 120.400 -0.031 0.000 2.397 107 K HA 0.705 5.025 4.320 -0.000 0.000 0.253 107 K C -1.559 174.952 176.600 -0.148 0.000 0.932 107 K CA -0.568 55.678 56.287 -0.069 0.000 0.795 107 K CB 2.234 34.786 32.500 0.087 0.000 1.159 107 K HN 0.467 nan 8.250 nan 0.000 0.424 108 V N 5.969 125.719 119.914 -0.273 0.000 2.407 108 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 108 V C -0.016 176.071 176.094 -0.010 0.000 1.037 108 V CA -0.669 61.542 62.300 -0.148 0.000 0.900 108 V CB 1.020 32.741 31.823 -0.169 0.000 0.983 108 V HN 0.686 nan 8.190 nan 0.000 0.459 109 L N 3.581 124.812 121.223 0.013 0.000 2.352 109 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 109 L C 1.137 178.037 176.870 0.051 0.000 1.034 109 L CA -0.533 54.328 54.840 0.036 0.000 0.806 109 L CB 1.424 43.493 42.059 0.015 0.000 1.244 109 L HN 0.720 nan 8.230 nan 0.000 0.447 110 G N 1.010 109.841 108.800 0.052 0.000 4.178 110 G HA2 0.465 4.424 3.960 -0.000 0.000 0.287 110 G HA3 0.465 4.424 3.960 -0.000 0.000 0.287 110 G C 0.067 174.984 174.900 0.027 0.000 1.293 110 G CA -0.101 45.028 45.100 0.047 0.000 1.393 110 G HN 0.616 nan 8.290 nan 0.000 0.623 111 A N 0.395 123.227 122.820 0.019 0.000 2.289 111 A HA 0.871 5.191 4.320 -0.000 0.000 0.298 111 A C 0.969 178.556 177.584 0.005 0.000 1.208 111 A CA 0.432 52.474 52.037 0.009 0.000 0.845 111 A CB 0.376 19.379 19.000 0.005 0.000 1.125 111 A HN 1.892 nan 8.150 nan 0.000 0.517 112 G N 1.742 110.542 108.800 0.001 0.000 2.472 112 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.205 112 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.205 112 G C -0.549 174.345 174.900 -0.009 0.000 1.270 112 G CA -0.167 44.929 45.100 -0.006 0.000 0.974 112 G HN 0.972 nan 8.290 nan 0.000 0.542 113 Q N -1.605 118.183 119.800 -0.021 0.000 2.306 113 Q HA 0.719 5.059 4.340 -0.000 0.000 0.269 113 Q C -0.728 175.246 176.000 -0.045 0.000 1.053 113 Q CA -0.953 54.831 55.803 -0.032 0.000 0.879 113 Q CB 2.739 31.450 28.738 -0.044 0.000 1.344 113 Q HN 0.743 nan 8.270 nan 0.000 0.464 114 V N 1.637 121.517 119.914 -0.056 0.000 2.439 114 V HA 0.292 4.412 4.120 -0.000 0.000 0.277 114 V C -0.147 175.870 176.094 -0.128 0.000 1.008 114 V CA -0.548 61.709 62.300 -0.072 0.000 0.846 114 V CB 1.048 32.863 31.823 -0.014 0.000 1.031 114 V HN 0.691 nan 8.190 nan 0.000 0.441 115 R N 1.865 122.188 120.500 -0.295 0.000 2.335 115 R HA 0.292 4.632 4.340 -0.000 0.000 0.223 115 R C 0.058 176.101 176.300 -0.429 0.000 0.940 115 R CA 0.133 56.012 56.100 -0.368 0.000 1.086 115 R CB 0.070 30.120 30.300 -0.417 0.000 1.073 115 R HN 0.677 nan 8.270 nan 0.000 0.504 116 H N 0.236 119.337 119.070 0.052 0.000 2.949 116 H HA 0.183 4.739 4.556 -0.000 0.000 0.356 116 H C -0.539 174.851 175.328 0.103 0.000 1.212 116 H CA -1.183 54.927 56.048 0.103 0.000 1.136 116 H CB 1.064 30.910 29.762 0.139 0.000 1.869 116 H HN 0.112 nan 8.280 nan 0.000 0.556 117 E N 1.884 122.251 120.200 0.278 0.000 2.167 117 E HA 0.543 4.893 4.350 -0.000 0.000 0.284 117 E C -0.710 176.019 176.600 0.215 0.000 1.016 117 E CA -0.477 56.027 56.400 0.174 0.000 0.817 117 E CB 1.110 30.878 29.700 0.113 0.000 1.080 117 E HN 0.258 nan 8.360 nan 0.000 0.397 118 L N 2.315 123.633 121.223 0.159 0.000 2.370 118 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 118 L C -0.389 176.542 176.870 0.102 0.000 1.002 118 L CA -1.015 53.922 54.840 0.161 0.000 0.818 118 L CB 2.501 44.648 42.059 0.148 0.000 1.325 118 L HN 0.515 nan 8.230 nan 0.000 0.418 119 T N 3.447 118.065 114.554 0.106 0.000 2.893 119 T HA 0.547 4.897 4.350 -0.000 0.000 0.324 119 T C -0.273 174.487 174.700 0.100 0.000 1.082 119 T CA -0.344 61.799 62.100 0.071 0.000 0.983 119 T CB 0.366 69.270 68.868 0.060 0.000 1.005 119 T HN 0.239 nan 8.240 nan 0.000 0.475 120 L N 4.157 125.448 121.223 0.112 0.000 2.295 120 L HA 0.616 4.956 4.340 -0.000 0.000 0.285 120 L C -0.203 176.850 176.870 0.306 0.000 1.035 120 L CA -0.872 54.099 54.840 0.219 0.000 0.806 120 L CB 1.327 43.597 42.059 0.352 0.000 1.214 120 L HN 0.500 nan 8.230 nan 0.000 0.426 121 I N 3.178 123.908 120.570 0.266 0.000 2.382 121 I HA 0.693 4.863 4.170 -0.000 0.000 0.285 121 I C -0.122 176.105 176.117 0.182 0.000 1.007 121 I CA -0.162 61.288 61.300 0.251 0.000 1.142 121 I CB 1.600 39.681 38.000 0.134 0.000 1.289 121 I HN 0.707 nan 8.210 nan 0.000 0.453 122 A N 4.310 127.236 122.820 0.178 0.000 2.609 122 A HA 0.427 4.747 4.320 -0.000 0.000 0.291 122 A C -0.067 177.463 177.584 -0.090 0.000 1.096 122 A CA -0.626 51.331 52.037 -0.133 0.000 0.684 122 A CB 1.275 19.931 19.000 -0.574 0.000 1.282 122 A HN 0.637 nan 8.150 nan 0.000 0.412 123 D N 0.082 120.431 120.400 -0.085 0.000 2.350 123 D HA 0.068 4.708 4.640 -0.000 0.000 0.216 123 D C -0.204 176.051 176.300 -0.074 0.000 0.968 123 D CA 2.138 56.121 54.000 -0.029 0.000 0.894 123 D CB 0.246 41.072 40.800 0.043 0.000 0.909 123 D HN 0.633 nan 8.370 nan 0.000 0.520 124 D N -1.757 118.527 120.400 -0.194 0.000 2.766 124 D HA 0.214 4.854 4.640 -0.000 0.000 0.244 124 D C -1.827 174.278 176.300 -0.325 0.000 1.198 124 D CA -0.577 53.361 54.000 -0.104 0.000 0.739 124 D CB 0.447 41.192 40.800 -0.092 0.000 1.379 124 D HN -0.286 nan 8.370 nan 0.000 0.437 125 F N 0.628 120.594 119.950 0.026 0.000 2.620 125 F HA 0.636 5.163 4.527 -0.000 0.000 0.320 125 F C 0.581 176.396 175.800 0.026 0.000 1.069 125 F CA -0.769 57.249 58.000 0.030 0.000 0.953 125 F CB 2.069 41.082 39.000 0.022 0.000 1.322 125 F HN 0.297 nan 8.300 nan 0.000 0.479 126 S N -0.567 115.261 115.700 0.214 0.000 2.654 126 S HA 0.288 4.758 4.470 -0.000 0.000 0.283 126 S C 0.877 175.546 174.600 0.116 0.000 1.180 126 S CA -0.532 57.744 58.200 0.126 0.000 1.021 126 S CB 1.652 64.904 63.200 0.086 0.000 1.018 126 S HN 0.840 nan 8.310 nan 0.000 0.532 127 E N 2.104 122.348 120.200 0.074 0.000 2.048 127 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 127 E C 2.020 178.647 176.600 0.045 0.000 1.021 127 E CA 1.771 58.201 56.400 0.050 0.000 0.825 127 E CB -1.075 28.645 29.700 0.034 0.000 0.756 127 E HN 0.931 nan 8.360 nan 0.000 0.454 128 G N 0.215 109.041 108.800 0.044 0.000 2.462 128 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 128 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 128 G C 1.602 176.532 174.900 0.050 0.000 1.121 128 G CA 1.030 46.152 45.100 0.038 0.000 0.758 128 G HN 0.450 nan 8.290 nan 0.000 0.559 129 A N 0.706 123.575 122.820 0.082 0.000 1.902 129 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 129 A C 2.447 180.083 177.584 0.085 0.000 1.181 129 A CA 1.639 53.746 52.037 0.117 0.000 0.623 129 A CB -0.349 18.779 19.000 0.213 0.000 0.818 129 A HN 0.370 nan 8.150 nan 0.000 0.443 130 R N -0.575 119.954 120.500 0.048 0.000 2.061 130 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 130 R C 2.189 178.476 176.300 -0.022 0.000 1.140 130 R CA 1.432 57.510 56.100 -0.037 0.000 0.940 130 R CB -0.457 29.801 30.300 -0.070 0.000 0.839 130 R HN 0.638 nan 8.270 nan 0.000 0.429 131 E N 0.640 120.836 120.200 -0.006 0.000 2.169 131 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 131 E C 1.904 178.503 176.600 -0.001 0.000 1.016 131 E CA 1.623 58.021 56.400 -0.004 0.000 0.817 131 E CB -0.006 29.696 29.700 0.003 0.000 0.736 131 E HN 0.319 nan 8.360 nan 0.000 0.462 132 K N 0.119 120.523 120.400 0.007 0.000 2.021 132 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 132 K C 2.277 178.882 176.600 0.008 0.000 1.047 132 K CA 1.024 57.316 56.287 0.009 0.000 0.943 132 K CB -0.109 32.400 32.500 0.016 0.000 0.725 132 K HN -0.033 nan 8.250 nan 0.000 0.439 133 V N 2.407 122.327 119.914 0.011 0.000 2.287 133 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 133 V C 2.043 178.136 176.094 -0.002 0.000 1.053 133 V CA 1.906 64.212 62.300 0.011 0.000 1.027 133 V CB -0.521 31.303 31.823 0.001 0.000 0.646 133 V HN 0.352 nan 8.190 nan 0.000 0.447 134 E N 0.382 120.569 120.200 -0.021 0.000 2.072 134 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 134 E C 2.360 178.956 176.600 -0.007 0.000 0.985 134 E CA 1.086 57.474 56.400 -0.021 0.000 0.801 134 E CB -0.568 29.112 29.700 -0.034 0.000 0.750 134 E HN 0.636 nan 8.360 nan 0.000 0.452 135 G N 1.272 110.069 108.800 -0.005 0.000 2.499 135 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.221 135 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.221 135 G C 1.170 176.072 174.900 0.003 0.000 1.109 135 G CA 0.812 45.911 45.100 -0.002 0.000 0.749 135 G HN 0.313 nan 8.290 nan 0.000 0.568 136 A N -0.053 122.772 122.820 0.009 0.000 2.842 136 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 136 A C 1.417 179.019 177.584 0.030 0.000 1.293 136 A CA 0.634 52.681 52.037 0.018 0.000 0.959 136 A CB -0.655 18.356 19.000 0.018 0.000 1.119 136 A HN 1.521 nan 8.150 nan 0.000 0.564 137 G N -0.555 108.257 108.800 0.019 0.000 2.372 137 G HA2 0.122 4.082 3.960 -0.000 0.000 0.297 137 G HA3 0.122 4.082 3.960 -0.000 0.000 0.297 137 G C 0.466 175.382 174.900 0.026 0.000 1.005 137 G CA 0.516 45.627 45.100 0.019 0.000 1.173 137 G HN 1.522 nan 8.290 nan 0.000 0.511 138 G N -1.144 107.667 108.800 0.018 0.000 2.730 138 G HA2 0.993 4.953 3.960 -0.000 0.000 0.289 138 G HA3 0.993 4.953 3.960 -0.000 0.000 0.289 138 G C -0.210 174.684 174.900 -0.010 0.000 1.341 138 G CA 0.414 45.527 45.100 0.021 0.000 0.932 138 G HN 1.610 nan 8.290 nan 0.000 0.481 139 S N -1.942 113.748 115.700 -0.017 0.000 2.671 139 S HA 0.806 5.276 4.470 -0.000 0.000 0.299 139 S C -1.393 173.142 174.600 -0.108 0.000 1.116 139 S CA -0.833 57.333 58.200 -0.058 0.000 0.912 139 S CB 2.111 65.288 63.200 -0.039 0.000 1.130 139 S HN 0.861 nan 8.310 nan 0.000 0.501 140 V N 1.238 121.031 119.914 -0.202 0.000 2.525 140 V HA 0.470 4.589 4.120 -0.000 0.000 0.299 140 V C -0.991 174.932 176.094 -0.286 0.000 1.034 140 V CA -0.453 61.602 62.300 -0.407 0.000 0.863 140 V CB 1.623 32.935 31.823 -0.851 0.000 0.999 140 V HN 0.992 nan 8.190 nan 0.000 0.423 141 E N 4.208 124.340 120.200 -0.112 0.000 2.129 141 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 141 E C -1.032 175.667 176.600 0.166 0.000 0.900 141 E CA -0.860 55.550 56.400 0.018 0.000 0.755 141 E CB 2.181 31.912 29.700 0.053 0.000 1.117 141 E HN 0.388 nan 8.360 nan 0.000 0.410 142 L N 3.628 124.934 121.223 0.139 0.000 2.313 142 L HA 0.134 4.474 4.340 -0.000 0.000 0.282 142 L C 0.167 177.114 176.870 0.128 0.000 1.092 142 L CA 0.432 55.400 54.840 0.215 0.000 0.831 142 L CB 0.705 42.849 42.059 0.141 0.000 1.159 142 L HN 0.476 nan 8.230 nan 0.000 0.442 143 T N 3.523 118.151 114.554 0.123 0.000 2.663 143 T HA -0.042 4.308 4.350 -0.000 0.000 0.325 143 T C 1.027 175.754 174.700 0.046 0.000 1.059 143 T CA -0.131 62.012 62.100 0.071 0.000 1.039 143 T CB 0.291 69.192 68.868 0.055 0.000 0.996 143 T HN 0.595 nan 8.240 nan 0.000 0.539 144 D N 0.105 120.525 120.400 0.033 0.000 2.097 144 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 144 D C 2.174 178.481 176.300 0.012 0.000 0.984 144 D CA 0.768 54.780 54.000 0.021 0.000 0.826 144 D CB -0.122 40.689 40.800 0.018 0.000 0.973 144 D HN 0.361 nan 8.370 nan 0.000 0.460 145 L N 1.082 122.313 121.223 0.013 0.000 2.042 145 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 145 L C 2.271 179.129 176.870 -0.021 0.000 1.076 145 L CA 1.769 56.610 54.840 0.001 0.000 0.749 145 L CB -0.600 41.467 42.059 0.015 0.000 0.893 145 L HN 0.017 nan 8.230 nan 0.000 0.432 146 G N -0.588 108.207 108.800 -0.008 0.000 2.537 146 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 146 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 146 G C 0.796 175.688 174.900 -0.014 0.000 1.111 146 G CA 0.354 45.444 45.100 -0.017 0.000 0.748 146 G HN 0.575 nan 8.290 nan 0.000 0.564 147 E N 0.485 120.681 120.200 -0.008 0.000 2.594 147 E HA 0.140 4.490 4.350 -0.000 0.000 0.300 147 E C 0.144 176.731 176.600 -0.021 0.000 1.568 147 E CA -0.017 56.379 56.400 -0.007 0.000 1.811 147 E CB 0.043 29.744 29.700 0.002 0.000 1.458 147 E HN 0.538 nan 8.360 nan 0.000 0.470 148 E N 0.896 121.072 120.200 -0.040 0.000 2.887 148 E HA 0.134 4.484 4.350 -0.000 0.000 0.206 148 E C -0.166 176.402 176.600 -0.053 0.000 0.983 148 E CA -0.149 56.221 56.400 -0.050 0.000 1.141 148 E CB 0.754 30.408 29.700 -0.076 0.000 1.061 148 E HN 0.012 nan 8.360 nan 0.000 0.468 149 R N 2.120 122.598 120.500 -0.036 0.000 2.346 149 R HA 0.324 4.664 4.340 -0.000 0.000 0.309 149 R C -0.426 175.865 176.300 -0.015 0.000 1.119 149 R CA 0.117 56.200 56.100 -0.028 0.000 1.112 149 R CB 0.760 31.049 30.300 -0.018 0.000 1.132 149 R HN 0.163 nan 8.270 nan 0.000 0.538 150 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 150 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481