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 1kc8_1_M 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 0.000 174.697 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 2 S N 1.865 117.563 115.700 -0.003 0.000 2.693 2 S HA 0.510 4.980 4.470 -0.000 0.000 0.276 2 S C 1.407 176.003 174.600 -0.006 0.000 1.192 2 S CA -0.817 57.382 58.200 -0.002 0.000 0.994 2 S CB 1.714 64.915 63.200 0.002 0.000 1.012 2 S HN 0.791 nan 8.310 nan 0.000 0.550 3 K N 0.937 121.334 120.400 -0.005 0.000 2.032 3 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 3 K C 2.021 178.613 176.600 -0.014 0.000 1.048 3 K CA 1.431 57.712 56.287 -0.011 0.000 0.927 3 K CB -0.341 32.156 32.500 -0.005 0.000 0.712 3 K HN 0.644 nan 8.250 nan 0.000 0.441 4 K N 0.594 120.997 120.400 0.004 0.000 2.032 4 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 4 K C 2.114 178.716 176.600 0.003 0.000 1.048 4 K CA 1.646 57.944 56.287 0.019 0.000 0.927 4 K CB -0.137 32.386 32.500 0.038 0.000 0.712 4 K HN -0.049 nan 8.250 nan 0.000 0.441 5 K N 1.384 121.785 120.400 0.001 0.000 2.281 5 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 5 K C 1.445 178.033 176.600 -0.020 0.000 1.046 5 K CA 1.409 57.694 56.287 -0.002 0.000 0.938 5 K CB 0.017 32.516 32.500 -0.001 0.000 0.737 5 K HN 0.061 nan 8.250 nan 0.000 0.458 6 R N -0.466 120.012 120.500 -0.037 0.000 2.317 6 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 6 R C 1.307 177.544 176.300 -0.105 0.000 0.914 6 R CA 0.027 56.095 56.100 -0.055 0.000 1.060 6 R CB 0.283 30.556 30.300 -0.044 0.000 1.015 6 R HN 0.191 nan 8.270 nan 0.000 0.498 7 Q N 0.520 120.221 119.800 -0.165 0.000 2.297 7 Q HA -0.001 4.339 4.340 -0.000 0.000 0.204 7 Q C 0.372 176.157 176.000 -0.357 0.000 0.962 7 Q CA 0.720 56.282 55.803 -0.401 0.000 0.879 7 Q CB 0.097 28.401 28.738 -0.723 0.000 0.947 7 Q HN 0.077 nan 8.270 nan 0.000 0.462 8 R N 0.695 121.121 120.500 -0.123 0.000 2.446 8 R HA 0.134 4.474 4.340 -0.000 0.000 0.325 8 R C 0.891 177.173 176.300 -0.029 0.000 0.997 8 R CA 0.997 57.087 56.100 -0.016 0.000 1.010 8 R CB -0.316 29.995 30.300 0.018 0.000 0.946 8 R HN 0.485 nan 8.270 nan 0.000 0.422 9 G N 1.143 109.940 108.800 -0.005 0.000 2.231 9 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.206 9 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.206 9 G C 0.744 175.634 174.900 -0.018 0.000 0.996 9 G CA 0.299 45.394 45.100 -0.007 0.000 0.645 9 G HN 0.580 nan 8.290 nan 0.000 0.498 10 S N 0.232 115.901 115.700 -0.050 0.000 2.527 10 S HA 0.227 4.697 4.470 -0.000 0.000 0.222 10 S C 1.619 176.226 174.600 0.012 0.000 0.985 10 S CA 1.309 59.480 58.200 -0.048 0.000 0.921 10 S CB 0.206 63.331 63.200 -0.125 0.000 0.772 10 S HN 1.605 nan 8.310 nan 0.000 0.529 11 R N 0.216 120.754 120.500 0.064 0.000 1.373 11 R HA -0.269 4.071 4.340 -0.000 0.000 0.053 11 R C 1.250 177.654 176.300 0.173 0.000 0.951 11 R CA 2.635 58.796 56.100 0.101 0.000 1.972 11 R CB -2.646 27.679 30.300 0.042 0.000 0.285 11 R HN 0.653 nan 8.270 nan 0.000 0.723 12 T N -2.441 112.198 114.554 0.142 0.000 3.086 12 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 12 T C 0.393 175.224 174.700 0.218 0.000 1.074 12 T CA 0.513 62.705 62.100 0.154 0.000 0.988 12 T CB -0.233 68.694 68.868 0.099 0.000 0.988 12 T HN 0.595 nan 8.240 nan 0.000 0.530 13 H N 1.308 120.389 119.070 0.019 0.000 2.655 13 H HA -0.206 4.350 4.556 -0.000 0.000 0.313 13 H C 1.522 176.862 175.328 0.021 0.000 1.141 13 H CA 0.615 56.673 56.048 0.018 0.000 1.138 13 H CB -1.678 28.094 29.762 0.018 0.000 1.446 13 H HN 0.831 nan 8.280 nan 0.000 0.415 14 G N -1.144 107.693 108.800 0.061 0.000 2.155 14 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 14 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 14 G C 1.132 176.072 174.900 0.067 0.000 0.983 14 G CA 0.594 45.723 45.100 0.048 0.000 0.676 14 G HN 0.843 nan 8.290 nan 0.000 0.528 15 G N -0.664 108.186 108.800 0.082 0.000 3.042 15 G HA2 0.545 4.505 3.960 -0.000 0.000 0.212 15 G HA3 0.545 4.505 3.960 -0.000 0.000 0.212 15 G C 1.556 176.490 174.900 0.056 0.000 1.166 15 G CA 1.464 46.610 45.100 0.077 0.000 0.767 15 G HN 1.998 nan 8.290 nan 0.000 0.546 16 G N 0.049 108.880 108.800 0.052 0.000 2.509 16 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.256 16 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.256 16 G C 0.538 175.464 174.900 0.044 0.000 1.152 16 G CA 0.305 45.431 45.100 0.043 0.000 0.951 16 G HN 1.229 nan 8.290 nan 0.000 0.559 17 S N 0.819 116.539 115.700 0.033 0.000 2.568 17 S HA 0.266 4.736 4.470 -0.000 0.000 0.282 17 S C 1.679 176.304 174.600 0.042 0.000 1.338 17 S CA 0.898 59.127 58.200 0.048 0.000 1.045 17 S CB 0.450 63.662 63.200 0.020 0.000 0.873 17 S HN 1.590 nan 8.310 nan 0.000 0.516 18 H N 3.871 122.928 119.070 -0.021 0.000 2.559 18 H HA 0.151 4.707 4.556 -0.000 0.000 0.273 18 H C 0.782 176.079 175.328 -0.051 0.000 1.000 18 H CA 0.944 56.975 56.048 -0.028 0.000 1.195 18 H CB -0.038 29.715 29.762 -0.015 0.000 1.368 18 H HN 0.670 nan 8.280 nan 0.000 0.592 19 K N 0.282 120.393 120.400 -0.481 0.000 2.444 19 K HA 0.027 4.347 4.320 -0.000 0.000 0.193 19 K C 1.020 177.440 176.600 -0.302 0.000 1.024 19 K CA -0.093 55.910 56.287 -0.473 0.000 1.077 19 K CB 0.422 32.740 32.500 -0.303 0.000 0.833 19 K HN 0.264 nan 8.250 nan 0.000 0.517 20 N N 1.505 120.036 118.700 -0.282 0.000 2.178 20 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 20 N C 0.412 175.520 175.510 -0.670 0.000 1.048 20 N CA 0.819 53.603 53.050 -0.443 0.000 0.855 20 N CB -0.062 38.216 38.487 -0.348 0.000 1.028 20 N HN 0.012 nan 8.380 nan 0.000 0.441 21 R N 2.085 122.330 120.500 -0.425 0.000 3.152 21 R HA 0.099 4.439 4.340 -0.000 0.000 0.209 21 R C 0.667 176.878 176.300 -0.150 0.000 1.649 21 R CA 0.278 56.227 56.100 -0.252 0.000 1.185 21 R CB 0.162 30.413 30.300 -0.082 0.000 1.258 21 R HN 0.248 nan 8.270 nan 0.000 0.656 22 R N -0.209 120.202 120.500 -0.147 0.000 2.328 22 R HA 0.361 4.701 4.340 -0.000 0.000 0.114 22 R C 1.106 177.401 176.300 -0.009 0.000 1.543 22 R CA -0.365 55.692 56.100 -0.072 0.000 1.352 22 R CB -0.166 30.082 30.300 -0.086 0.000 1.142 22 R HN 0.415 nan 8.270 nan 0.000 0.443 23 G N -0.554 108.250 108.800 0.007 0.000 2.531 23 G HA2 0.330 4.290 3.960 -0.000 0.000 0.253 23 G HA3 0.330 4.290 3.960 -0.000 0.000 0.253 23 G C 0.545 175.482 174.900 0.062 0.000 1.439 23 G CA 0.165 45.282 45.100 0.029 0.000 1.056 23 G HN 0.486 nan 8.290 nan 0.000 0.555 24 A N -0.986 121.864 122.820 0.050 0.000 2.178 24 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 24 A C 2.404 180.028 177.584 0.066 0.000 1.157 24 A CA 1.906 53.976 52.037 0.056 0.000 0.689 24 A CB -0.787 18.238 19.000 0.041 0.000 0.787 24 A HN 0.946 nan 8.150 nan 0.000 0.465 25 G N -1.260 107.579 108.800 0.063 0.000 2.432 25 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 25 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 25 G C 1.425 176.387 174.900 0.104 0.000 1.135 25 G CA 1.236 46.371 45.100 0.058 0.000 0.767 25 G HN 0.723 nan 8.290 nan 0.000 0.550 26 H N 0.621 119.693 119.070 0.004 0.000 2.524 26 H HA 0.164 4.720 4.556 -0.000 0.000 0.282 26 H C 2.301 177.643 175.328 0.023 0.000 1.016 26 H CA 0.753 56.805 56.048 0.007 0.000 1.270 26 H CB 0.119 29.880 29.762 -0.001 0.000 1.394 26 H HN 0.308 nan 8.280 nan 0.000 0.568 27 R N -1.138 119.376 120.500 0.023 0.000 2.397 27 R HA 0.219 4.559 4.340 -0.000 0.000 0.241 27 R C 0.849 177.179 176.300 0.050 0.000 0.914 27 R CA 0.437 56.525 56.100 -0.020 0.000 1.071 27 R CB 0.703 31.006 30.300 0.005 0.000 1.116 27 R HN 0.337 nan 8.270 nan 0.000 0.524 28 G N 1.284 110.133 108.800 0.083 0.000 2.221 28 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.265 28 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.265 28 G C 0.322 175.366 174.900 0.240 0.000 1.041 28 G CA 0.212 45.410 45.100 0.163 0.000 0.807 28 G HN 0.756 nan 8.290 nan 0.000 0.502 29 G N -2.032 106.843 108.800 0.125 0.000 2.428 29 G HA2 0.386 4.346 3.960 -0.000 0.000 0.681 29 G HA3 0.386 4.346 3.960 -0.000 0.000 0.681 29 G C -0.585 174.357 174.900 0.070 0.000 1.340 29 G CA -0.008 45.157 45.100 0.108 0.000 0.915 29 G HN 0.879 nan 8.290 nan 0.000 0.645 30 R N 0.739 121.270 120.500 0.052 0.000 2.298 30 R HA 0.584 4.924 4.340 -0.000 0.000 0.310 30 R C 1.497 177.818 176.300 0.035 0.000 1.068 30 R CA 2.104 58.227 56.100 0.038 0.000 0.957 30 R CB 0.673 30.991 30.300 0.030 0.000 1.003 30 R HN 2.473 nan 8.270 nan 0.000 0.454 31 G N 3.088 111.907 108.800 0.032 0.000 2.583 31 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.292 31 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.292 31 G C 0.048 174.974 174.900 0.042 0.000 1.203 31 G CA 0.305 45.424 45.100 0.032 0.000 0.987 31 G HN 0.654 nan 8.290 nan 0.000 0.554 32 D N 2.406 122.834 120.400 0.046 0.000 2.323 32 D HA 0.417 5.057 4.640 -0.000 0.000 0.239 32 D C 1.484 177.780 176.300 -0.008 0.000 1.129 32 D CA 0.956 54.993 54.000 0.062 0.000 0.865 32 D CB -0.533 40.316 40.800 0.081 0.000 0.913 32 D HN 0.893 nan 8.370 nan 0.000 0.517 33 A N -0.183 122.640 122.820 0.004 0.000 2.567 33 A HA 0.348 4.668 4.320 -0.000 0.000 0.240 33 A C 1.631 179.158 177.584 -0.093 0.000 1.053 33 A CA 0.856 52.894 52.037 0.001 0.000 0.755 33 A CB -0.045 18.994 19.000 0.065 0.000 0.978 33 A HN 0.398 nan 8.150 nan 0.000 0.507 34 G N 2.352 111.073 108.800 -0.131 0.000 2.159 34 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 34 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 34 G C 0.806 175.449 174.900 -0.429 0.000 0.977 34 G CA 0.964 45.830 45.100 -0.389 0.000 0.652 34 G HN 1.605 nan 8.290 nan 0.000 0.531 35 R N 0.934 121.183 120.500 -0.419 0.000 2.316 35 R HA 0.036 4.376 4.340 -0.000 0.000 0.232 35 R C 1.575 177.636 176.300 -0.397 0.000 1.137 35 R CA 2.177 57.822 56.100 -0.758 0.000 1.012 35 R CB -0.369 29.445 30.300 -0.811 0.000 0.859 35 R HN 0.506 nan 8.270 nan 0.000 0.474 36 D N -1.653 118.626 120.400 -0.201 0.000 2.500 36 D HA 0.094 4.733 4.640 -0.000 0.000 0.218 36 D C 0.692 176.973 176.300 -0.033 0.000 1.140 36 D CA -0.135 53.814 54.000 -0.084 0.000 0.830 36 D CB 0.277 41.031 40.800 -0.076 0.000 1.055 36 D HN 0.012 nan 8.370 nan 0.000 0.512 37 K N 0.559 120.945 120.400 -0.024 0.000 3.934 37 K HA 0.115 4.435 4.320 -0.000 0.000 0.239 37 K C 1.974 178.671 176.600 0.162 0.000 1.230 37 K CA 0.265 56.600 56.287 0.080 0.000 1.588 37 K CB -0.761 31.849 32.500 0.183 0.000 2.333 37 K HN 0.137 nan 8.250 nan 0.000 0.482 38 H N 1.303 120.417 119.070 0.074 0.000 2.495 38 H HA 0.136 4.692 4.556 -0.000 0.000 0.287 38 H C -0.173 175.181 175.328 0.043 0.000 1.033 38 H CA 0.783 56.878 56.048 0.078 0.000 1.307 38 H CB 0.137 29.930 29.762 0.052 0.000 1.401 38 H HN 0.336 nan 8.280 nan 0.000 0.555 39 E N 0.920 120.918 120.200 -0.337 0.000 3.167 39 E HA 0.110 4.460 4.350 -0.000 0.000 0.210 39 E C 0.283 176.749 176.600 -0.223 0.000 1.004 39 E CA -0.472 55.797 56.400 -0.218 0.000 1.256 39 E CB -0.089 29.500 29.700 -0.184 0.000 1.193 39 E HN 0.413 nan 8.360 nan 0.000 0.448 40 F N 0.032 119.825 119.950 -0.262 0.000 2.293 40 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 40 F C 1.044 176.827 175.800 -0.028 0.000 1.086 40 F CA 0.261 58.124 58.000 -0.229 0.000 1.375 40 F CB -0.631 38.214 39.000 -0.258 0.000 1.045 40 F HN 0.012 nan 8.300 nan 0.000 0.516 41 H N 2.784 121.342 119.070 -0.854 0.000 3.167 41 H HA -0.054 4.502 4.556 -0.000 0.000 0.306 41 H C 0.455 175.728 175.328 -0.091 0.000 0.965 41 H CA 0.902 56.631 56.048 -0.533 0.000 1.408 41 H CB -0.501 28.926 29.762 -0.558 0.000 1.406 41 H HN 0.513 nan 8.280 nan 0.000 0.576 42 N N 1.192 119.944 118.700 0.086 0.000 2.747 42 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 42 N C -1.036 174.443 175.510 -0.052 0.000 1.107 42 N CA 0.289 53.349 53.050 0.016 0.000 0.707 42 N CB -1.110 37.348 38.487 -0.048 0.000 1.054 42 N HN 0.632 nan 8.380 nan 0.000 0.555 43 H N 0.214 119.301 119.070 0.027 0.000 2.529 43 H HA 0.301 4.857 4.556 -0.000 0.000 0.348 43 H C -0.276 175.076 175.328 0.039 0.000 1.079 43 H CA -0.630 55.432 56.048 0.024 0.000 1.198 43 H CB 1.036 30.811 29.762 0.023 0.000 1.521 43 H HN 0.097 nan 8.280 nan 0.000 0.514 44 E N 4.524 124.801 120.200 0.129 0.000 2.442 44 E HA 0.023 4.373 4.350 -0.000 0.000 0.262 44 E C -1.844 174.814 176.600 0.097 0.000 1.004 44 E CA -1.443 55.009 56.400 0.088 0.000 0.928 44 E CB 0.350 30.082 29.700 0.053 0.000 0.937 44 E HN 0.459 nan 8.360 nan 0.000 0.446 45 P HA -0.047 nan 4.420 nan 0.000 0.270 45 P C -0.376 176.944 177.300 0.033 0.000 1.227 45 P CA 0.213 63.343 63.100 0.049 0.000 0.788 45 P CB 0.576 32.296 31.700 0.033 0.000 0.926 46 L N 0.370 121.602 121.223 0.015 0.000 2.436 46 L HA 0.608 4.948 4.340 -0.000 0.000 0.265 46 L C 1.244 178.119 176.870 0.007 0.000 1.168 46 L CA 0.501 55.345 54.840 0.007 0.000 0.815 46 L CB 0.087 42.141 42.059 -0.008 0.000 1.109 46 L HN 0.826 nan 8.230 nan 0.000 0.462 47 G N 1.321 110.126 108.800 0.008 0.000 2.347 47 G HA2 0.003 3.963 3.960 -0.000 0.000 0.477 47 G HA3 0.003 3.963 3.960 -0.000 0.000 0.477 47 G C -1.625 173.284 174.900 0.015 0.000 1.349 47 G CA -0.962 44.144 45.100 0.009 0.000 1.000 47 G HN 0.458 nan 8.290 nan 0.000 0.605 48 K N -0.609 119.801 120.400 0.017 0.000 2.166 48 K HA 0.809 5.129 4.320 -0.000 0.000 0.245 48 K C -0.406 176.212 176.600 0.029 0.000 0.967 48 K CA -0.664 55.637 56.287 0.024 0.000 0.863 48 K CB 1.958 34.473 32.500 0.025 0.000 1.107 48 K HN 0.666 nan 8.250 nan 0.000 0.436 49 S N 0.371 116.094 115.700 0.038 0.000 2.592 49 S HA 0.573 5.043 4.470 -0.000 0.000 0.275 49 S C -0.303 174.340 174.600 0.070 0.000 1.169 49 S CA 0.278 58.506 58.200 0.046 0.000 0.958 49 S CB 0.862 64.084 63.200 0.035 0.000 1.095 49 S HN 0.982 nan 8.310 nan 0.000 0.471 50 G N 3.616 112.478 108.800 0.103 0.000 2.601 50 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.252 50 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.252 50 G C -0.471 174.597 174.900 0.280 0.000 1.294 50 G CA 0.523 45.739 45.100 0.194 0.000 0.912 50 G HN 1.983 nan 8.290 nan 0.000 0.574 51 F N -2.157 117.794 119.950 0.002 0.000 2.745 51 F HA 0.884 5.411 4.527 -0.000 0.000 0.316 51 F C -0.704 175.096 175.800 0.001 0.000 1.155 51 F CA -1.407 56.593 58.000 0.001 0.000 0.937 51 F CB 1.398 40.399 39.000 0.002 0.000 1.361 51 F HN 0.613 nan 8.300 nan 0.000 0.472 52 K N 1.441 121.723 120.400 -0.197 0.000 2.375 52 K HA 0.536 4.856 4.320 -0.000 0.000 0.249 52 K C -1.242 175.218 176.600 -0.233 0.000 0.942 52 K CA -1.050 55.030 56.287 -0.345 0.000 0.806 52 K CB 2.759 35.173 32.500 -0.143 0.000 1.227 52 K HN 0.592 nan 8.250 nan 0.000 0.430 53 R N 2.084 122.421 120.500 -0.272 0.000 2.457 53 R HA 0.276 4.616 4.340 -0.000 0.000 0.284 53 R C -2.216 174.061 176.300 -0.038 0.000 1.024 53 R CA -1.888 54.166 56.100 -0.077 0.000 1.025 53 R CB 0.349 30.604 30.300 -0.076 0.000 1.063 53 R HN 0.423 nan 8.270 nan 0.000 0.493 54 P HA -0.113 nan 4.420 nan 0.000 0.264 54 P C -0.181 177.110 177.300 -0.015 0.000 1.183 54 P CA 0.379 63.480 63.100 0.001 0.000 0.763 54 P CB 0.638 32.348 31.700 0.016 0.000 0.807 55 Q N 2.529 122.317 119.800 -0.019 0.000 2.133 55 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 55 Q C 1.555 177.543 176.000 -0.020 0.000 0.991 55 Q CA 2.024 57.812 55.803 -0.025 0.000 0.867 55 Q CB -0.355 28.370 28.738 -0.022 0.000 0.911 55 Q HN 0.629 nan 8.270 nan 0.000 0.417 56 K N -0.222 120.172 120.400 -0.011 0.000 2.546 56 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 56 K C 0.620 177.219 176.600 -0.002 0.000 1.028 56 K CA 0.262 56.545 56.287 -0.007 0.000 1.150 56 K CB 0.623 33.121 32.500 -0.003 0.000 0.876 56 K HN -0.046 nan 8.250 nan 0.000 0.508 57 V N 0.753 120.666 119.914 -0.003 0.000 3.346 57 V HA 0.083 4.203 4.120 -0.000 0.000 0.309 57 V C -0.104 175.989 176.094 -0.001 0.000 1.457 57 V CA -0.266 62.038 62.300 0.006 0.000 1.069 57 V CB 0.060 31.892 31.823 0.015 0.000 0.944 57 V HN 0.317 nan 8.190 nan 0.000 0.449 58 Q N 0.871 120.662 119.800 -0.016 0.000 2.256 58 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 58 Q C -0.593 175.387 176.000 -0.033 0.000 0.936 58 Q CA -0.151 55.635 55.803 -0.028 0.000 0.903 58 Q CB 2.085 30.797 28.738 -0.044 0.000 1.263 58 Q HN 0.465 nan 8.270 nan 0.000 0.440 59 E N 1.691 121.867 120.200 -0.040 0.000 2.158 59 E HA 0.168 4.518 4.350 -0.000 0.000 0.271 59 E C -1.144 175.371 176.600 -0.141 0.000 0.911 59 E CA -0.398 55.959 56.400 -0.072 0.000 0.767 59 E CB 1.718 31.404 29.700 -0.023 0.000 1.120 59 E HN 0.393 nan 8.360 nan 0.000 0.405 60 E N 2.536 122.625 120.200 -0.186 0.000 2.073 60 E HA 0.402 4.752 4.350 -0.000 0.000 0.269 60 E C -1.259 175.125 176.600 -0.359 0.000 0.917 60 E CA -0.653 55.620 56.400 -0.212 0.000 0.757 60 E CB 0.919 30.534 29.700 -0.141 0.000 1.111 60 E HN 0.554 nan 8.360 nan 0.000 0.410 61 A N 3.549 126.105 122.820 -0.440 0.000 2.362 61 A HA 0.552 4.872 4.320 -0.000 0.000 0.276 61 A C 0.011 177.431 177.584 -0.273 0.000 1.153 61 A CA -0.151 51.528 52.037 -0.596 0.000 0.813 61 A CB 0.779 19.479 19.000 -0.500 0.000 1.081 61 A HN 0.671 nan 8.150 nan 0.000 0.507 62 A N 3.337 126.030 122.820 -0.212 0.000 2.302 62 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 62 A C 0.742 178.288 177.584 -0.063 0.000 1.235 62 A CA 0.265 52.239 52.037 -0.105 0.000 0.876 62 A CB -0.415 18.538 19.000 -0.077 0.000 1.133 62 A HN 1.323 nan 8.150 nan 0.000 0.533 63 T N 0.203 114.726 114.554 -0.052 0.000 2.952 63 T HA 0.778 5.128 4.350 -0.000 0.000 0.286 63 T C -0.294 174.388 174.700 -0.031 0.000 1.024 63 T CA -0.725 61.355 62.100 -0.034 0.000 1.029 63 T CB 1.311 70.164 68.868 -0.025 0.000 1.094 63 T HN 0.953 nan 8.240 nan 0.000 0.515 64 I N 0.395 120.948 120.570 -0.027 0.000 2.753 64 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 64 I C -1.741 174.370 176.117 -0.010 0.000 1.425 64 I CA -0.751 60.538 61.300 -0.020 0.000 1.039 64 I CB 2.068 40.054 38.000 -0.022 0.000 1.349 64 I HN 0.696 nan 8.210 nan 0.000 0.430 65 D N 5.821 126.221 120.400 -0.001 0.000 2.264 65 D HA 0.186 4.826 4.640 -0.000 0.000 0.249 65 D C 1.382 177.693 176.300 0.017 0.000 1.070 65 D CA -0.115 53.891 54.000 0.010 0.000 0.912 65 D CB 2.395 43.201 40.800 0.008 0.000 1.193 65 D HN 0.477 nan 8.370 nan 0.000 0.427 66 V N 1.869 121.802 119.914 0.032 0.000 2.380 66 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 66 V C 2.292 178.401 176.094 0.026 0.000 1.063 66 V CA 1.835 64.159 62.300 0.040 0.000 1.055 66 V CB -0.734 31.121 31.823 0.054 0.000 0.657 66 V HN 0.623 nan 8.190 nan 0.000 0.455 67 R N 0.770 121.280 120.500 0.017 0.000 2.117 67 R HA -0.269 4.071 4.340 -0.000 0.000 0.243 67 R C 2.414 178.717 176.300 0.006 0.000 1.143 67 R CA 2.310 58.416 56.100 0.009 0.000 0.968 67 R CB -0.473 29.830 30.300 0.005 0.000 0.863 67 R HN 0.781 nan 8.270 nan 0.000 0.444 68 E N 0.413 120.614 120.200 0.003 0.000 2.047 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 68 E C 2.113 178.707 176.600 -0.009 0.000 0.987 68 E CA 1.462 57.859 56.400 -0.004 0.000 0.799 68 E CB -0.089 29.607 29.700 -0.006 0.000 0.752 68 E HN 0.445 nan 8.360 nan 0.000 0.449 69 I N 1.131 121.699 120.570 -0.003 0.000 2.091 69 I HA -0.310 3.860 4.170 -0.000 0.000 0.239 69 I C 2.388 178.488 176.117 -0.028 0.000 1.061 69 I CA 1.865 63.158 61.300 -0.012 0.000 1.317 69 I CB -0.467 37.539 38.000 0.010 0.000 1.031 69 I HN 0.194 nan 8.210 nan 0.000 0.401 70 D N 0.829 121.231 120.400 0.004 0.000 2.116 70 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 70 D C 2.019 178.342 176.300 0.037 0.000 0.998 70 D CA 1.421 55.447 54.000 0.043 0.000 0.836 70 D CB 0.006 40.845 40.800 0.065 0.000 0.951 70 D HN 0.331 nan 8.370 nan 0.000 0.449 71 E N -0.753 119.455 120.200 0.013 0.000 2.401 71 E HA -0.082 4.268 4.350 -0.000 0.000 0.199 71 E C 0.402 176.989 176.600 -0.022 0.000 1.023 71 E CA 0.496 56.902 56.400 0.009 0.000 0.859 71 E CB 0.021 29.722 29.700 0.001 0.000 0.780 71 E HN 0.407 nan 8.360 nan 0.000 0.523 72 N N 0.265 118.929 118.700 -0.060 0.000 2.365 72 N HA 0.018 4.758 4.740 -0.000 0.000 0.257 72 N C 1.389 176.800 175.510 -0.163 0.000 1.287 72 N CA 0.200 53.198 53.050 -0.086 0.000 0.882 72 N CB 1.243 39.698 38.487 -0.054 0.000 1.250 72 N HN 0.016 nan 8.380 nan 0.000 0.507 73 V N -0.427 119.307 119.914 -0.300 0.000 2.233 73 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 73 V C 2.704 178.503 176.094 -0.492 0.000 1.050 73 V CA 2.396 64.358 62.300 -0.563 0.000 1.010 73 V CB -1.781 29.349 31.823 -1.155 0.000 0.637 73 V HN 0.311 nan 8.190 nan 0.000 0.444 74 T N 0.421 114.718 114.554 -0.429 0.000 2.720 74 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 74 T C 1.933 176.601 174.700 -0.053 0.000 1.037 74 T CA 2.189 64.204 62.100 -0.142 0.000 1.144 74 T CB -1.010 67.813 68.868 -0.075 0.000 0.864 74 T HN 0.518 nan 8.240 nan 0.000 0.444 75 L N 0.190 121.369 121.223 -0.073 0.000 2.265 75 L HA 0.166 4.506 4.340 -0.000 0.000 0.215 75 L C 1.739 178.594 176.870 -0.025 0.000 1.117 75 L CA 0.753 55.572 54.840 -0.036 0.000 0.782 75 L CB -0.823 41.214 42.059 -0.037 0.000 0.914 75 L HN 0.275 nan 8.230 nan 0.000 0.441 76 L N 0.756 121.955 121.223 -0.040 0.000 2.998 76 L HA 0.190 4.530 4.340 -0.000 0.000 0.234 76 L C 2.033 178.920 176.870 0.027 0.000 1.350 76 L CA -0.471 54.361 54.840 -0.013 0.000 1.202 76 L CB -0.110 41.931 42.059 -0.029 0.000 1.583 76 L HN 0.121 nan 8.230 nan 0.000 0.456 77 A N 0.734 123.573 122.820 0.033 0.000 2.042 77 A HA -0.192 4.127 4.320 -0.000 0.000 0.222 77 A C 2.005 179.616 177.584 0.046 0.000 1.167 77 A CA 1.701 53.770 52.037 0.053 0.000 0.649 77 A CB -0.172 18.850 19.000 0.037 0.000 0.809 77 A HN 0.536 nan 8.150 nan 0.000 0.457 78 A N -0.348 122.491 122.820 0.032 0.000 2.543 78 A HA 0.389 4.709 4.320 -0.000 0.000 0.258 78 A C -0.331 177.273 177.584 0.033 0.000 1.391 78 A CA -0.021 52.032 52.037 0.027 0.000 1.066 78 A CB -0.239 18.772 19.000 0.017 0.000 0.972 78 A HN 0.347 nan 8.150 nan 0.000 0.560 79 D N 0.260 120.690 120.400 0.051 0.000 2.861 79 D HA 0.151 4.791 4.640 -0.000 0.000 0.216 79 D C -1.492 174.861 176.300 0.088 0.000 1.323 79 D CA -0.425 53.611 54.000 0.061 0.000 0.917 79 D CB 1.121 41.955 40.800 0.057 0.000 1.582 79 D HN 0.165 nan 8.370 nan 0.000 0.576 80 D N 0.475 120.912 120.400 0.062 0.000 3.340 80 D HA -0.084 4.556 4.640 -0.000 0.000 0.137 80 D C -0.374 175.957 176.300 0.052 0.000 0.958 80 D CA 1.173 55.202 54.000 0.047 0.000 0.564 80 D CB 0.565 41.389 40.800 0.041 0.000 1.014 80 D HN -0.057 nan 8.370 nan 0.000 0.466 81 V N 1.134 121.025 119.914 -0.038 0.000 2.656 81 V HA 0.860 4.980 4.120 -0.000 0.000 0.307 81 V C 0.476 176.465 176.094 -0.175 0.000 1.051 81 V CA -0.293 61.888 62.300 -0.199 0.000 0.893 81 V CB 1.620 33.288 31.823 -0.258 0.000 0.999 81 V HN 0.782 nan 8.190 nan 0.000 0.426 82 A N 2.708 125.396 122.820 -0.220 0.000 4.208 82 A HA 0.942 5.262 4.320 -0.000 0.000 0.243 82 A C 0.321 177.821 177.584 -0.140 0.000 0.946 82 A CA 0.254 52.211 52.037 -0.134 0.000 0.652 82 A CB -0.097 18.863 19.000 -0.067 0.000 1.617 82 A HN 1.159 nan 8.150 nan 0.000 0.824 90 R N 1.781 122.400 120.500 0.198 0.000 2.473 90 R HA 0.784 5.124 4.340 -0.000 0.000 0.303 90 R C -2.387 173.983 176.300 0.116 0.000 1.002 90 R CA -0.534 55.640 56.100 0.123 0.000 0.884 90 R CB 2.052 32.393 30.300 0.069 0.000 1.173 90 R HN 0.663 nan 8.270 nan 0.000 0.464 91 V N 4.019 123.996 119.914 0.105 0.000 2.638 91 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 91 V C -1.101 175.039 176.094 0.075 0.000 1.052 91 V CA -0.749 61.599 62.300 0.081 0.000 0.885 91 V CB 1.972 33.833 31.823 0.064 0.000 0.999 91 V HN 0.771 nan 8.190 nan 0.000 0.424 92 D N 5.123 125.559 120.400 0.059 0.000 2.393 92 D HA 0.165 4.805 4.640 -0.000 0.000 0.232 92 D C 1.196 177.518 176.300 0.037 0.000 1.192 92 D CA 0.037 54.070 54.000 0.054 0.000 0.882 92 D CB 1.723 42.549 40.800 0.042 0.000 1.038 92 D HN 0.405 nan 8.370 nan 0.000 0.499 93 V N 5.440 125.375 119.914 0.035 0.000 2.317 93 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 93 V C 2.504 178.596 176.094 -0.002 0.000 1.065 93 V CA 1.772 64.076 62.300 0.007 0.000 1.049 93 V CB -0.554 31.252 31.823 -0.028 0.000 0.651 93 V HN 0.578 nan 8.190 nan 0.000 0.450 94 R N 0.153 120.654 120.500 0.001 0.000 2.170 94 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 94 R C 1.815 178.117 176.300 0.004 0.000 1.145 94 R CA 1.706 57.807 56.100 0.002 0.000 0.984 94 R CB -0.380 29.927 30.300 0.010 0.000 0.869 94 R HN 0.620 nan 8.270 nan 0.000 0.455 95 D N -0.565 119.840 120.400 0.008 0.000 2.349 95 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 95 D C 1.519 177.821 176.300 0.004 0.000 1.016 95 D CA 0.595 54.599 54.000 0.008 0.000 0.870 95 D CB 0.520 41.328 40.800 0.014 0.000 0.917 95 D HN 0.086 nan 8.370 nan 0.000 0.524 96 V N 0.481 120.396 119.914 0.001 0.000 2.490 96 V HA -0.024 4.096 4.120 -0.000 0.000 0.238 96 V C 1.223 177.312 176.094 -0.009 0.000 1.056 96 V CA 0.296 62.594 62.300 -0.003 0.000 1.075 96 V CB -0.009 31.812 31.823 -0.003 0.000 0.746 96 V HN -0.100 nan 8.190 nan 0.000 0.479 97 V N 2.219 122.125 119.914 -0.012 0.000 2.617 97 V HA -0.011 4.109 4.120 -0.000 0.000 0.304 97 V C 0.453 176.537 176.094 -0.017 0.000 1.040 97 V CA 0.199 62.488 62.300 -0.017 0.000 1.149 97 V CB -0.318 31.491 31.823 -0.023 0.000 0.914 97 V HN 0.514 nan 8.190 nan 0.000 0.487 98 E N 3.251 123.440 120.200 -0.018 0.000 2.345 98 E HA 0.329 4.679 4.350 -0.000 0.000 0.259 98 E C 0.468 177.054 176.600 -0.023 0.000 1.117 98 E CA -0.252 56.137 56.400 -0.018 0.000 0.913 98 E CB 0.382 30.072 29.700 -0.017 0.000 1.057 98 E HN 0.775 nan 8.360 nan 0.000 0.432 99 E N -0.946 119.240 120.200 -0.023 0.000 3.496 99 E HA -0.291 4.059 4.350 -0.000 0.000 0.300 99 E C 0.323 176.903 176.600 -0.034 0.000 0.877 99 E CA 0.547 56.929 56.400 -0.030 0.000 1.050 99 E CB -1.564 28.115 29.700 -0.036 0.000 1.532 99 E HN 0.525 nan 8.360 nan 0.000 0.447 100 A N 0.162 122.967 122.820 -0.026 0.000 2.261 100 A HA -0.060 4.260 4.320 -0.000 0.000 0.208 100 A C 1.374 178.948 177.584 -0.017 0.000 1.223 100 A CA 0.894 52.918 52.037 -0.023 0.000 0.833 100 A CB 0.128 19.119 19.000 -0.014 0.000 0.830 100 A HN 0.293 nan 8.150 nan 0.000 0.483 101 D N 0.009 120.398 120.400 -0.020 0.000 2.840 101 D HA -0.072 4.568 4.640 -0.000 0.000 0.277 101 D C 0.469 176.757 176.300 -0.021 0.000 1.066 101 D CA 0.803 54.794 54.000 -0.015 0.000 0.979 101 D CB -0.351 40.441 40.800 -0.012 0.000 1.157 101 D HN 0.628 nan 8.370 nan 0.000 0.466 102 D N 1.373 121.756 120.400 -0.028 0.000 2.346 102 D HA 0.139 4.779 4.640 -0.000 0.000 0.248 102 D C 0.118 176.387 176.300 -0.052 0.000 1.173 102 D CA -0.054 53.925 54.000 -0.034 0.000 0.878 102 D CB 0.149 40.929 40.800 -0.033 0.000 0.919 102 D HN -0.058 nan 8.370 nan 0.000 0.513 103 A N 0.404 123.189 122.820 -0.057 0.000 2.317 103 A HA 0.186 4.506 4.320 -0.000 0.000 0.327 103 A C 0.759 178.288 177.584 -0.090 0.000 1.178 103 A CA -0.691 51.289 52.037 -0.096 0.000 0.817 103 A CB 1.452 20.392 19.000 -0.099 0.000 1.189 103 A HN -0.050 nan 8.150 nan 0.000 0.489 104 D N 0.174 120.482 120.400 -0.153 0.000 2.310 104 D HA -0.004 4.636 4.640 -0.000 0.000 0.212 104 D C -0.483 175.832 176.300 0.025 0.000 0.965 104 D CA 1.793 55.739 54.000 -0.089 0.000 0.879 104 D CB 0.037 40.760 40.800 -0.129 0.000 0.921 104 D HN 0.607 nan 8.370 nan 0.000 0.510 105 Y N -3.764 116.518 120.300 -0.029 0.000 2.755 105 Y HA 0.292 4.842 4.550 -0.000 0.000 0.368 105 Y C -1.787 174.080 175.900 -0.056 0.000 1.177 105 Y CA -1.486 56.591 58.100 -0.038 0.000 1.290 105 Y CB 0.264 38.703 38.460 -0.035 0.000 1.415 105 Y HN -0.335 nan 8.280 nan 0.000 0.501 106 V N 3.084 123.136 119.914 0.229 0.000 2.439 106 V HA 0.538 4.658 4.120 -0.000 0.000 0.282 106 V C -0.198 175.943 176.094 0.078 0.000 1.039 106 V CA -0.631 61.725 62.300 0.093 0.000 0.913 106 V CB 1.244 33.069 31.823 0.003 0.000 0.983 106 V HN 0.745 nan 8.190 nan 0.000 0.460 107 K N 3.723 124.144 120.400 0.035 0.000 2.397 107 K HA 0.658 4.978 4.320 -0.000 0.000 0.253 107 K C -1.468 175.050 176.600 -0.137 0.000 0.932 107 K CA -0.588 55.664 56.287 -0.059 0.000 0.795 107 K CB 2.159 34.725 32.500 0.109 0.000 1.159 107 K HN 0.470 nan 8.250 nan 0.000 0.424 108 V N 6.011 125.752 119.914 -0.289 0.000 2.432 108 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 108 V C 0.029 176.106 176.094 -0.029 0.000 1.043 108 V CA -0.604 61.599 62.300 -0.163 0.000 0.925 108 V CB 0.946 32.653 31.823 -0.193 0.000 0.985 108 V HN 0.690 nan 8.190 nan 0.000 0.466 109 L N 3.546 124.773 121.223 0.007 0.000 2.334 109 L HA 0.662 5.001 4.340 -0.000 0.000 0.270 109 L C 1.037 177.936 176.870 0.048 0.000 1.018 109 L CA -0.517 54.343 54.840 0.033 0.000 0.811 109 L CB 1.515 43.585 42.059 0.018 0.000 1.271 109 L HN 0.720 nan 8.230 nan 0.000 0.443 110 G N 1.185 110.016 108.800 0.052 0.000 4.126 110 G HA2 0.518 4.478 3.960 -0.000 0.000 0.282 110 G HA3 0.518 4.478 3.960 -0.000 0.000 0.282 110 G C -0.178 174.740 174.900 0.031 0.000 1.221 110 G CA -0.094 45.035 45.100 0.049 0.000 1.527 110 G HN 0.606 nan 8.290 nan 0.000 0.612 111 A N 0.602 123.436 122.820 0.024 0.000 2.288 111 A HA 0.944 5.264 4.320 -0.000 0.000 0.320 111 A C 0.834 178.425 177.584 0.012 0.000 1.217 111 A CA 0.270 52.316 52.037 0.015 0.000 0.840 111 A CB 0.732 19.738 19.000 0.011 0.000 1.179 111 A HN 2.000 nan 8.150 nan 0.000 0.504 112 G N 1.638 110.443 108.800 0.008 0.000 2.548 112 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.208 112 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.208 112 G C -0.532 174.370 174.900 0.002 0.000 1.308 112 G CA -0.154 44.948 45.100 0.004 0.000 0.924 112 G HN 0.993 nan 8.290 nan 0.000 0.540 113 Q N -1.594 118.203 119.800 -0.005 0.000 2.252 113 Q HA 0.734 5.074 4.340 -0.000 0.000 0.256 113 Q C -0.646 175.345 176.000 -0.014 0.000 1.020 113 Q CA -0.968 54.828 55.803 -0.013 0.000 0.913 113 Q CB 2.620 31.342 28.738 -0.026 0.000 1.286 113 Q HN 0.746 nan 8.270 nan 0.000 0.480 114 V N 1.330 121.230 119.914 -0.023 0.000 2.462 114 V HA 0.326 4.446 4.120 -0.000 0.000 0.288 114 V C -0.197 175.851 176.094 -0.076 0.000 1.020 114 V CA -0.606 61.681 62.300 -0.020 0.000 0.857 114 V CB 1.290 33.122 31.823 0.015 0.000 1.013 114 V HN 0.704 nan 8.190 nan 0.000 0.431 115 R N 1.916 122.297 120.500 -0.199 0.000 2.393 115 R HA 0.347 4.687 4.340 -0.000 0.000 0.244 115 R C 0.049 176.062 176.300 -0.478 0.000 0.920 115 R CA -0.061 55.834 56.100 -0.341 0.000 1.076 115 R CB 0.295 30.341 30.300 -0.424 0.000 1.119 115 R HN 0.682 nan 8.270 nan 0.000 0.524 116 H N 0.612 119.699 119.070 0.028 0.000 2.855 116 H HA 0.199 4.755 4.556 -0.000 0.000 0.363 116 H C -0.541 174.842 175.328 0.091 0.000 1.185 116 H CA -0.991 55.102 56.048 0.076 0.000 1.174 116 H CB 1.330 31.126 29.762 0.056 0.000 1.857 116 H HN 0.097 nan 8.280 nan 0.000 0.565 117 E N 2.030 122.396 120.200 0.276 0.000 2.105 117 E HA 0.437 4.787 4.350 -0.000 0.000 0.285 117 E C -0.558 176.169 176.600 0.211 0.000 1.055 117 E CA -0.303 56.203 56.400 0.178 0.000 0.843 117 E CB 0.823 30.601 29.700 0.131 0.000 1.067 117 E HN 0.222 nan 8.360 nan 0.000 0.398 118 L N 2.626 123.941 121.223 0.152 0.000 2.362 118 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 118 L C -0.262 176.667 176.870 0.099 0.000 1.002 118 L CA -0.909 54.020 54.840 0.148 0.000 0.818 118 L CB 2.327 44.464 42.059 0.129 0.000 1.298 118 L HN 0.485 nan 8.230 nan 0.000 0.420 119 T N 3.978 118.594 114.554 0.103 0.000 2.821 119 T HA 0.539 4.889 4.350 -0.000 0.000 0.307 119 T C -0.268 174.489 174.700 0.096 0.000 1.034 119 T CA -0.325 61.818 62.100 0.071 0.000 0.953 119 T CB 0.388 69.291 68.868 0.058 0.000 0.968 119 T HN 0.248 nan 8.240 nan 0.000 0.462 120 L N 4.407 125.696 121.223 0.109 0.000 2.307 120 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 120 L C -0.294 176.743 176.870 0.278 0.000 1.023 120 L CA -0.898 54.064 54.840 0.204 0.000 0.810 120 L CB 1.508 43.763 42.059 0.326 0.000 1.231 120 L HN 0.495 nan 8.230 nan 0.000 0.423 121 I N 3.118 123.835 120.570 0.246 0.000 2.382 121 I HA 0.692 4.862 4.170 -0.000 0.000 0.286 121 I C -0.112 176.120 176.117 0.190 0.000 1.002 121 I CA -0.173 61.273 61.300 0.244 0.000 1.135 121 I CB 1.711 39.787 38.000 0.127 0.000 1.288 121 I HN 0.705 nan 8.210 nan 0.000 0.448 122 A N 4.452 127.397 122.820 0.207 0.000 2.602 122 A HA 0.443 4.763 4.320 -0.000 0.000 0.290 122 A C -0.109 177.410 177.584 -0.109 0.000 1.114 122 A CA -0.594 51.358 52.037 -0.142 0.000 0.683 122 A CB 1.343 19.953 19.000 -0.650 0.000 1.281 122 A HN 0.634 nan 8.150 nan 0.000 0.416 123 D N -0.074 120.239 120.400 -0.145 0.000 2.269 123 D HA 0.061 4.701 4.640 -0.000 0.000 0.208 123 D C -0.304 175.874 176.300 -0.203 0.000 0.963 123 D CA 1.877 55.806 54.000 -0.118 0.000 0.864 123 D CB 0.348 41.102 40.800 -0.078 0.000 0.936 123 D HN 0.592 nan 8.370 nan 0.000 0.505 124 D N -1.831 118.364 120.400 -0.341 0.000 2.663 124 D HA 0.333 4.973 4.640 -0.000 0.000 0.233 124 D C -1.748 174.272 176.300 -0.467 0.000 1.240 124 D CA -0.583 53.267 54.000 -0.250 0.000 0.774 124 D CB 1.098 41.745 40.800 -0.255 0.000 1.443 124 D HN -0.299 nan 8.370 nan 0.000 0.441 125 F N 0.357 120.297 119.950 -0.018 0.000 2.613 125 F HA 0.569 5.096 4.527 -0.000 0.000 0.314 125 F C 0.424 176.226 175.800 0.004 0.000 1.075 125 F CA -0.862 57.139 58.000 0.003 0.000 0.945 125 F CB 2.017 41.018 39.000 0.001 0.000 1.310 125 F HN 0.252 nan 8.300 nan 0.000 0.467 126 S N -0.469 115.353 115.700 0.204 0.000 2.651 126 S HA 0.392 4.862 4.470 -0.000 0.000 0.291 126 S C 0.672 175.337 174.600 0.107 0.000 1.141 126 S CA -0.634 57.637 58.200 0.118 0.000 1.027 126 S CB 1.717 64.965 63.200 0.080 0.000 1.043 126 S HN 0.757 nan 8.310 nan 0.000 0.530 127 E N 1.641 121.881 120.200 0.067 0.000 2.048 127 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 127 E C 2.166 178.792 176.600 0.044 0.000 1.021 127 E CA 1.592 58.019 56.400 0.045 0.000 0.825 127 E CB -0.946 28.772 29.700 0.030 0.000 0.756 127 E HN 0.916 nan 8.360 nan 0.000 0.454 128 G N 0.843 109.669 108.800 0.044 0.000 2.505 128 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 128 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 128 G C 1.647 176.578 174.900 0.052 0.000 1.145 128 G CA 1.322 46.446 45.100 0.040 0.000 0.761 128 G HN 0.399 nan 8.290 nan 0.000 0.571 129 A N 0.538 123.408 122.820 0.083 0.000 1.877 129 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 129 A C 2.456 180.095 177.584 0.092 0.000 1.186 129 A CA 1.802 53.910 52.037 0.118 0.000 0.620 129 A CB -0.414 18.710 19.000 0.206 0.000 0.822 129 A HN 0.382 nan 8.150 nan 0.000 0.443 130 R N -0.485 120.051 120.500 0.061 0.000 2.070 130 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 130 R C 2.265 178.554 176.300 -0.018 0.000 1.138 130 R CA 1.654 57.738 56.100 -0.027 0.000 0.936 130 R CB -0.427 29.838 30.300 -0.058 0.000 0.839 130 R HN 0.680 nan 8.270 nan 0.000 0.429 131 E N 0.655 120.854 120.200 -0.002 0.000 2.065 131 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 131 E C 1.999 178.601 176.600 0.002 0.000 1.016 131 E CA 1.619 58.018 56.400 -0.002 0.000 0.818 131 E CB -0.043 29.659 29.700 0.005 0.000 0.749 131 E HN 0.292 nan 8.360 nan 0.000 0.453 132 K N 0.386 120.794 120.400 0.013 0.000 2.009 132 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 132 K C 2.254 178.864 176.600 0.016 0.000 1.049 132 K CA 1.355 57.651 56.287 0.015 0.000 0.929 132 K CB -0.287 32.227 32.500 0.023 0.000 0.714 132 K HN -0.002 nan 8.250 nan 0.000 0.440 133 V N 2.082 122.009 119.914 0.021 0.000 2.469 133 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 133 V C 1.941 178.038 176.094 0.006 0.000 1.064 133 V CA 1.797 64.111 62.300 0.022 0.000 1.066 133 V CB -0.478 31.360 31.823 0.024 0.000 0.667 133 V HN 0.351 nan 8.190 nan 0.000 0.461 134 E N 0.147 120.340 120.200 -0.012 0.000 2.086 134 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 134 E C 2.348 178.946 176.600 -0.004 0.000 0.975 134 E CA 0.879 57.269 56.400 -0.016 0.000 0.813 134 E CB -0.463 29.219 29.700 -0.030 0.000 0.768 134 E HN 0.611 nan 8.360 nan 0.000 0.457 135 G N 1.265 110.063 108.800 -0.002 0.000 2.479 135 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 135 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 135 G C 1.263 176.165 174.900 0.004 0.000 1.115 135 G CA 0.763 45.863 45.100 -0.000 0.000 0.757 135 G HN 0.292 nan 8.290 nan 0.000 0.560 136 A N -0.186 122.640 122.820 0.011 0.000 2.577 136 A HA 0.551 4.871 4.320 -0.000 0.000 0.280 136 A C 1.575 179.177 177.584 0.030 0.000 1.331 136 A CA 0.783 52.830 52.037 0.017 0.000 0.935 136 A CB -0.554 18.459 19.000 0.022 0.000 1.082 136 A HN 1.499 nan 8.150 nan 0.000 0.525 137 G N -0.942 107.870 108.800 0.020 0.000 2.272 137 G HA2 0.067 4.027 3.960 -0.000 0.000 0.280 137 G HA3 0.067 4.027 3.960 -0.000 0.000 0.280 137 G C 0.506 175.424 174.900 0.028 0.000 1.067 137 G CA 0.453 45.566 45.100 0.021 0.000 0.902 137 G HN 1.412 nan 8.290 nan 0.000 0.500 138 G N -1.167 107.646 108.800 0.022 0.000 2.788 138 G HA2 0.996 4.956 3.960 -0.000 0.000 0.293 138 G HA3 0.996 4.956 3.960 -0.000 0.000 0.293 138 G C -0.115 174.782 174.900 -0.006 0.000 1.305 138 G CA 0.377 45.492 45.100 0.025 0.000 1.005 138 G HN 1.683 nan 8.290 nan 0.000 0.496 139 S N -2.150 113.541 115.700 -0.015 0.000 2.627 139 S HA 0.740 5.210 4.470 -0.000 0.000 0.283 139 S C -1.524 173.015 174.600 -0.100 0.000 1.127 139 S CA -0.761 57.405 58.200 -0.057 0.000 0.863 139 S CB 2.091 65.267 63.200 -0.040 0.000 1.121 139 S HN 0.800 nan 8.310 nan 0.000 0.479 140 V N 1.559 121.349 119.914 -0.206 0.000 2.443 140 V HA 0.464 4.584 4.120 -0.000 0.000 0.293 140 V C -0.736 175.154 176.094 -0.340 0.000 1.021 140 V CA -0.425 61.624 62.300 -0.417 0.000 0.848 140 V CB 1.414 32.716 31.823 -0.868 0.000 0.998 140 V HN 0.978 nan 8.190 nan 0.000 0.424 141 E N 3.929 124.042 120.200 -0.146 0.000 2.156 141 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 141 E C -1.095 175.573 176.600 0.112 0.000 0.965 141 E CA -0.851 55.536 56.400 -0.022 0.000 0.789 141 E CB 2.182 31.900 29.700 0.031 0.000 1.098 141 E HN 0.343 nan 8.360 nan 0.000 0.397 142 L N 3.165 124.440 121.223 0.087 0.000 2.276 142 L HA 0.193 4.533 4.340 -0.000 0.000 0.286 142 L C 0.218 177.152 176.870 0.106 0.000 1.061 142 L CA 0.284 55.228 54.840 0.173 0.000 0.807 142 L CB 1.233 43.355 42.059 0.105 0.000 1.177 142 L HN 0.513 nan 8.230 nan 0.000 0.429 143 T N 2.874 117.492 114.554 0.106 0.000 2.680 143 T HA -0.013 4.337 4.350 -0.000 0.000 0.314 143 T C 1.004 175.724 174.700 0.034 0.000 1.045 143 T CA -0.231 61.904 62.100 0.058 0.000 1.025 143 T CB 0.315 69.208 68.868 0.041 0.000 1.000 143 T HN 0.580 nan 8.240 nan 0.000 0.535 144 D N 0.193 120.607 120.400 0.024 0.000 2.144 144 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 144 D C 2.111 178.416 176.300 0.007 0.000 0.978 144 D CA 0.695 54.704 54.000 0.015 0.000 0.833 144 D CB -0.032 40.777 40.800 0.015 0.000 0.961 144 D HN 0.313 nan 8.370 nan 0.000 0.470 145 L N 0.993 122.219 121.223 0.006 0.000 2.141 145 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 145 L C 2.257 179.106 176.870 -0.034 0.000 1.094 145 L CA 1.202 56.038 54.840 -0.006 0.000 0.763 145 L CB -0.368 41.693 42.059 0.004 0.000 0.908 145 L HN 0.007 nan 8.230 nan 0.000 0.437 146 G N -0.791 107.994 108.800 -0.026 0.000 2.535 146 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 146 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 146 G C 0.931 175.819 174.900 -0.021 0.000 1.122 146 G CA 0.078 45.158 45.100 -0.033 0.000 0.769 146 G HN 0.499 nan 8.290 nan 0.000 0.549 147 E N 0.646 120.839 120.200 -0.012 0.000 2.441 147 E HA 0.044 4.394 4.350 -0.000 0.000 0.210 147 E C 0.020 176.611 176.600 -0.015 0.000 1.306 147 E CA 0.064 56.459 56.400 -0.007 0.000 1.307 147 E CB -0.011 29.689 29.700 -0.001 0.000 1.297 147 E HN 0.564 nan 8.360 nan 0.000 0.440 148 E N 1.256 121.438 120.200 -0.030 0.000 3.582 148 E HA 0.176 4.526 4.350 -0.000 0.000 0.217 148 E C -0.239 176.342 176.600 -0.033 0.000 1.092 148 E CA -0.162 56.219 56.400 -0.032 0.000 1.365 148 E CB 0.593 30.265 29.700 -0.047 0.000 1.278 148 E HN -0.003 nan 8.360 nan 0.000 0.439 149 R N 1.979 122.467 120.500 -0.020 0.000 2.724 149 R HA 0.305 4.645 4.340 -0.000 0.000 0.284 149 R C -0.487 175.809 176.300 -0.006 0.000 1.481 149 R CA -0.018 56.073 56.100 -0.014 0.000 1.652 149 R CB 0.841 31.135 30.300 -0.010 0.000 1.175 149 R HN 0.281 nan 8.270 nan 0.000 0.613 150 Q N 0.000 119.797 119.800 -0.004 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