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 3ccl_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 S N 2.182 117.878 115.700 -0.008 0.000 2.681 2 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 2 S C 1.460 176.052 174.600 -0.013 0.000 1.209 2 S CA -0.779 57.416 58.200 -0.008 0.000 0.988 2 S CB 1.559 64.757 63.200 -0.004 0.000 1.006 2 S HN 0.751 nan 8.310 nan 0.000 0.558 3 K N 0.798 121.191 120.400 -0.012 0.000 2.002 3 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 3 K C 2.078 178.661 176.600 -0.028 0.000 1.048 3 K CA 1.337 57.612 56.287 -0.019 0.000 0.930 3 K CB -0.357 32.136 32.500 -0.011 0.000 0.714 3 K HN 0.611 nan 8.250 nan 0.000 0.438 4 K N 0.589 120.982 120.400 -0.012 0.000 2.074 4 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 4 K C 2.133 178.719 176.600 -0.022 0.000 1.048 4 K CA 1.694 57.978 56.287 -0.004 0.000 0.926 4 K CB -0.127 32.385 32.500 0.020 0.000 0.713 4 K HN -0.030 nan 8.250 nan 0.000 0.444 5 K N 1.357 121.747 120.400 -0.018 0.000 2.209 5 K HA -0.102 4.217 4.320 -0.000 0.000 0.204 5 K C 1.461 178.038 176.600 -0.038 0.000 1.048 5 K CA 1.347 57.623 56.287 -0.019 0.000 0.940 5 K CB 0.057 32.550 32.500 -0.011 0.000 0.729 5 K HN 0.050 nan 8.250 nan 0.000 0.451 6 R N -0.170 120.298 120.500 -0.054 0.000 2.320 6 R HA 0.084 4.424 4.340 -0.000 0.000 0.211 6 R C 1.284 177.513 176.300 -0.118 0.000 0.931 6 R CA 0.040 56.100 56.100 -0.066 0.000 1.071 6 R CB 0.248 30.518 30.300 -0.050 0.000 1.025 6 R HN 0.200 nan 8.270 nan 0.000 0.495 7 Q N 0.504 120.189 119.800 -0.192 0.000 2.245 7 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 7 Q C 0.419 176.206 176.000 -0.354 0.000 0.955 7 Q CA 0.698 56.249 55.803 -0.420 0.000 0.870 7 Q CB 0.106 28.343 28.738 -0.835 0.000 0.945 7 Q HN 0.075 nan 8.270 nan 0.000 0.461 8 R N 0.748 121.161 120.500 -0.146 0.000 2.473 8 R HA 0.121 4.461 4.340 -0.000 0.000 0.315 8 R C 0.931 177.215 176.300 -0.027 0.000 0.972 8 R CA 1.035 57.117 56.100 -0.029 0.000 1.047 8 R CB -0.409 29.893 30.300 0.004 0.000 0.932 8 R HN 0.504 nan 8.270 nan 0.000 0.411 9 G N 1.155 109.958 108.800 0.005 0.000 2.231 9 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.206 9 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.206 9 G C 0.756 175.656 174.900 0.000 0.000 0.996 9 G CA 0.320 45.422 45.100 0.003 0.000 0.645 9 G HN 0.581 nan 8.290 nan 0.000 0.498 10 S N 0.183 115.873 115.700 -0.017 0.000 2.527 10 S HA 0.236 4.706 4.470 -0.000 0.000 0.222 10 S C 1.606 176.238 174.600 0.053 0.000 0.985 10 S CA 1.349 59.545 58.200 -0.008 0.000 0.921 10 S CB 0.252 63.412 63.200 -0.067 0.000 0.772 10 S HN 1.571 nan 8.310 nan 0.000 0.529 11 R N 0.348 120.909 120.500 0.103 0.000 1.247 11 R HA -0.286 4.054 4.340 -0.000 0.000 0.031 11 R C 1.326 177.728 176.300 0.170 0.000 0.958 11 R CA 2.623 58.790 56.100 0.112 0.000 1.979 11 R CB -2.673 27.656 30.300 0.047 0.000 0.185 11 R HN 0.654 nan 8.270 nan 0.000 0.728 12 T N -2.224 112.418 114.554 0.147 0.000 3.107 12 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 12 T C 0.499 175.330 174.700 0.218 0.000 1.096 12 T CA 0.693 62.883 62.100 0.150 0.000 1.012 12 T CB -0.364 68.566 68.868 0.103 0.000 0.977 12 T HN 0.623 nan 8.240 nan 0.000 0.527 13 H N 1.107 120.191 119.070 0.023 0.000 2.655 13 H HA -0.230 4.326 4.556 -0.000 0.000 0.313 13 H C 1.591 176.934 175.328 0.024 0.000 1.141 13 H CA 0.529 56.590 56.048 0.022 0.000 1.138 13 H CB -1.612 28.163 29.762 0.022 0.000 1.446 13 H HN 0.815 nan 8.280 nan 0.000 0.415 14 G N -1.359 107.495 108.800 0.091 0.000 2.184 14 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 14 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 14 G C 1.248 176.193 174.900 0.075 0.000 0.975 14 G CA 0.500 45.638 45.100 0.063 0.000 0.642 14 G HN 0.820 nan 8.290 nan 0.000 0.536 15 G N 0.008 108.865 108.800 0.094 0.000 2.848 15 G HA2 0.501 4.461 3.960 -0.000 0.000 0.208 15 G HA3 0.501 4.461 3.960 -0.000 0.000 0.208 15 G C 1.658 176.595 174.900 0.063 0.000 1.152 15 G CA 1.498 46.652 45.100 0.089 0.000 0.789 15 G HN 2.098 nan 8.290 nan 0.000 0.531 16 G N -0.250 108.582 108.800 0.055 0.000 2.498 16 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.251 16 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.251 16 G C 0.464 175.386 174.900 0.037 0.000 1.170 16 G CA 0.248 45.372 45.100 0.040 0.000 0.944 16 G HN 1.214 nan 8.290 nan 0.000 0.567 17 S N 0.832 116.543 115.700 0.018 0.000 2.549 17 S HA 0.207 4.677 4.470 -0.000 0.000 0.286 17 S C 1.745 176.348 174.600 0.004 0.000 1.314 17 S CA 0.907 59.121 58.200 0.023 0.000 1.062 17 S CB 0.309 63.501 63.200 -0.013 0.000 0.865 17 S HN 1.625 nan 8.310 nan 0.000 0.498 18 H N 4.239 123.295 119.070 -0.024 0.000 2.560 18 H HA 0.064 4.619 4.556 -0.000 0.000 0.283 18 H C 0.775 176.073 175.328 -0.051 0.000 1.028 18 H CA 1.218 57.248 56.048 -0.030 0.000 1.221 18 H CB -0.011 29.740 29.762 -0.017 0.000 1.363 18 H HN 0.670 nan 8.280 nan 0.000 0.594 19 K N 0.117 120.191 120.400 -0.543 0.000 2.404 19 K HA 0.040 4.360 4.320 -0.000 0.000 0.194 19 K C 0.999 177.409 176.600 -0.317 0.000 1.023 19 K CA -0.176 55.813 56.287 -0.498 0.000 1.094 19 K CB 0.445 32.729 32.500 -0.361 0.000 0.841 19 K HN 0.248 nan 8.250 nan 0.000 0.523 20 N N 1.445 119.966 118.700 -0.298 0.000 2.255 20 N HA -0.019 4.721 4.740 -0.000 0.000 0.192 20 N C 0.328 175.454 175.510 -0.641 0.000 1.049 20 N CA 0.792 53.563 53.050 -0.464 0.000 0.886 20 N CB -0.027 38.245 38.487 -0.358 0.000 1.064 20 N HN -0.011 nan 8.380 nan 0.000 0.457 21 R N 2.062 122.358 120.500 -0.340 0.000 3.152 21 R HA 0.098 4.438 4.340 -0.000 0.000 0.209 21 R C 0.670 176.934 176.300 -0.060 0.000 1.649 21 R CA 0.275 56.315 56.100 -0.101 0.000 1.185 21 R CB 0.147 30.463 30.300 0.027 0.000 1.258 21 R HN 0.237 nan 8.270 nan 0.000 0.656 22 R N -0.235 120.223 120.500 -0.070 0.000 2.471 22 R HA 0.353 4.693 4.340 -0.000 0.000 0.113 22 R C 1.198 177.514 176.300 0.026 0.000 1.392 22 R CA -0.327 55.754 56.100 -0.031 0.000 1.211 22 R CB -0.180 30.082 30.300 -0.064 0.000 1.102 22 R HN 0.423 nan 8.270 nan 0.000 0.430 23 G N -0.484 108.332 108.800 0.027 0.000 2.546 23 G HA2 0.287 4.247 3.960 -0.000 0.000 0.239 23 G HA3 0.287 4.247 3.960 -0.000 0.000 0.239 23 G C 0.591 175.531 174.900 0.068 0.000 1.476 23 G CA 0.247 45.371 45.100 0.040 0.000 1.064 23 G HN 0.493 nan 8.290 nan 0.000 0.561 24 A N -0.953 121.897 122.820 0.051 0.000 2.172 24 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 24 A C 2.412 180.037 177.584 0.068 0.000 1.154 24 A CA 1.851 53.921 52.037 0.055 0.000 0.701 24 A CB -0.772 18.252 19.000 0.040 0.000 0.789 24 A HN 0.901 nan 8.150 nan 0.000 0.465 25 G N -1.164 107.677 108.800 0.067 0.000 2.432 25 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 25 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 25 G C 1.482 176.452 174.900 0.116 0.000 1.135 25 G CA 1.237 46.376 45.100 0.065 0.000 0.767 25 G HN 0.679 nan 8.290 nan 0.000 0.550 26 H N 0.964 120.039 119.070 0.008 0.000 2.456 26 H HA 0.100 4.656 4.556 -0.000 0.000 0.296 26 H C 2.448 177.791 175.328 0.025 0.000 1.079 26 H CA 1.054 57.108 56.048 0.010 0.000 1.322 26 H CB 0.047 29.810 29.762 0.002 0.000 1.388 26 H HN 0.308 nan 8.280 nan 0.000 0.538 27 R N -1.134 119.383 120.500 0.028 0.000 2.280 27 R HA 0.173 4.513 4.340 -0.000 0.000 0.195 27 R C 0.865 177.194 176.300 0.049 0.000 0.935 27 R CA 0.538 56.622 56.100 -0.026 0.000 1.033 27 R CB 0.583 30.879 30.300 -0.007 0.000 0.964 27 R HN 0.404 nan 8.270 nan 0.000 0.489 28 G N 1.046 109.901 108.800 0.093 0.000 2.182 28 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.248 28 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.248 28 G C 0.319 175.346 174.900 0.211 0.000 1.042 28 G CA 0.044 45.247 45.100 0.172 0.000 0.775 28 G HN 0.737 nan 8.290 nan 0.000 0.501 29 G N -1.750 107.119 108.800 0.115 0.000 2.570 29 G HA2 0.226 4.186 3.960 -0.000 0.000 0.686 29 G HA3 0.226 4.186 3.960 -0.000 0.000 0.686 29 G C -0.353 174.587 174.900 0.067 0.000 1.257 29 G CA -0.131 45.027 45.100 0.096 0.000 0.846 29 G HN 0.845 nan 8.290 nan 0.000 0.627 30 R N 0.628 121.158 120.500 0.049 0.000 2.390 30 R HA 0.527 4.866 4.340 -0.000 0.000 0.291 30 R C 1.466 177.786 176.300 0.032 0.000 1.070 30 R CA 1.084 57.205 56.100 0.036 0.000 1.014 30 R CB 0.930 31.247 30.300 0.028 0.000 1.007 30 R HN 2.296 nan 8.270 nan 0.000 0.466 31 G N 2.567 111.383 108.800 0.028 0.000 2.583 31 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.292 31 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.292 31 G C 0.267 175.189 174.900 0.038 0.000 1.203 31 G CA 0.401 45.517 45.100 0.028 0.000 0.987 31 G HN 0.663 nan 8.290 nan 0.000 0.554 32 D N 2.337 122.760 120.400 0.040 0.000 2.336 32 D HA 0.419 5.058 4.640 -0.000 0.000 0.229 32 D C 1.640 177.929 176.300 -0.018 0.000 1.061 32 D CA 1.023 55.053 54.000 0.050 0.000 0.875 32 D CB -0.578 40.258 40.800 0.061 0.000 0.904 32 D HN 0.893 nan 8.370 nan 0.000 0.525 33 A N -0.321 122.498 122.820 -0.002 0.000 2.609 33 A HA 0.314 4.634 4.320 -0.000 0.000 0.232 33 A C 1.611 179.148 177.584 -0.078 0.000 1.041 33 A CA 0.929 52.965 52.037 -0.002 0.000 0.753 33 A CB -0.102 18.933 19.000 0.059 0.000 0.966 33 A HN 0.417 nan 8.150 nan 0.000 0.510 34 G N 1.881 110.632 108.800 -0.082 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 0.679 175.355 174.900 -0.374 0.000 0.994 34 G CA 1.008 45.943 45.100 -0.274 0.000 0.698 34 G HN 1.693 nan 8.290 nan 0.000 0.521 35 R N 0.541 120.824 120.500 -0.361 0.000 2.377 35 R HA 0.156 4.496 4.340 -0.000 0.000 0.207 35 R C 1.283 177.372 176.300 -0.352 0.000 1.075 35 R CA 1.762 57.470 56.100 -0.654 0.000 1.035 35 R CB -0.141 29.638 30.300 -0.868 0.000 0.857 35 R HN 0.451 nan 8.270 nan 0.000 0.475 36 D N -1.830 118.469 120.400 -0.168 0.000 2.538 36 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 36 D C 0.397 176.681 176.300 -0.027 0.000 1.297 36 D CA -0.291 53.670 54.000 -0.065 0.000 0.804 36 D CB 0.347 41.104 40.800 -0.072 0.000 1.122 36 D HN 0.015 nan 8.370 nan 0.000 0.519 37 K N 0.333 120.738 120.400 0.007 0.000 3.857 37 K HA 0.111 4.431 4.320 -0.000 0.000 0.259 37 K C 1.907 178.626 176.600 0.199 0.000 1.373 37 K CA 0.203 56.545 56.287 0.092 0.000 1.484 37 K CB -0.625 31.976 32.500 0.169 0.000 2.418 37 K HN 0.094 nan 8.250 nan 0.000 0.500 38 H N 1.365 120.497 119.070 0.103 0.000 2.428 38 H HA 0.150 4.706 4.556 -0.000 0.000 0.296 38 H C 0.225 175.631 175.328 0.130 0.000 1.062 38 H CA 0.982 57.106 56.048 0.128 0.000 1.350 38 H CB 0.092 29.905 29.762 0.085 0.000 1.403 38 H HN 0.310 nan 8.280 nan 0.000 0.533 39 E N 0.910 120.921 120.200 -0.316 0.000 2.499 39 E HA 0.087 4.437 4.350 -0.000 0.000 0.207 39 E C 0.591 177.122 176.600 -0.116 0.000 1.034 39 E CA -0.465 55.840 56.400 -0.160 0.000 1.098 39 E CB -0.067 29.517 29.700 -0.193 0.000 1.148 39 E HN 0.480 nan 8.360 nan 0.000 0.447 40 F N 0.266 120.084 119.950 -0.220 0.000 2.333 40 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 40 F C 0.954 176.712 175.800 -0.069 0.000 1.083 40 F CA 0.421 58.297 58.000 -0.206 0.000 1.395 40 F CB -0.496 38.349 39.000 -0.258 0.000 1.056 40 F HN -0.007 nan 8.300 nan 0.000 0.529 41 H N 2.382 120.956 119.070 -0.827 0.000 3.001 41 H HA -0.003 4.553 4.556 -0.000 0.000 0.334 41 H C 0.582 175.807 175.328 -0.172 0.000 1.034 41 H CA 0.767 56.451 56.048 -0.607 0.000 1.420 41 H CB -0.195 29.230 29.762 -0.562 0.000 1.405 41 H HN 0.443 nan 8.280 nan 0.000 0.593 42 N N 0.445 119.148 118.700 0.005 0.000 2.713 42 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 42 N C -0.781 174.692 175.510 -0.062 0.000 1.117 42 N CA 0.466 53.502 53.050 -0.024 0.000 0.770 42 N CB -1.101 37.342 38.487 -0.073 0.000 1.137 42 N HN 0.631 nan 8.380 nan 0.000 0.566 43 H N 0.538 119.607 119.070 -0.001 0.000 2.479 43 H HA 0.307 4.863 4.556 -0.000 0.000 0.335 43 H C 0.033 175.375 175.328 0.025 0.000 1.142 43 H CA -0.470 55.582 56.048 0.006 0.000 1.234 43 H CB 0.874 30.640 29.762 0.008 0.000 1.503 43 H HN 0.088 nan 8.280 nan 0.000 0.510 44 E N 4.307 124.589 120.200 0.136 0.000 2.384 44 E HA 0.065 4.415 4.350 -0.000 0.000 0.266 44 E C -1.924 174.734 176.600 0.098 0.000 1.012 44 E CA -1.699 54.755 56.400 0.089 0.000 0.901 44 E CB 0.359 30.092 29.700 0.055 0.000 0.967 44 E HN 0.472 nan 8.360 nan 0.000 0.435 45 P HA -0.054 nan 4.420 nan 0.000 0.268 45 P C -0.260 177.061 177.300 0.035 0.000 1.208 45 P CA 0.205 63.338 63.100 0.054 0.000 0.777 45 P CB 0.614 32.339 31.700 0.042 0.000 0.875 46 L N 0.945 122.179 121.223 0.018 0.000 2.473 46 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 46 L C 1.294 178.170 176.870 0.009 0.000 1.215 46 L CA 0.754 55.599 54.840 0.008 0.000 0.823 46 L CB -0.400 41.655 42.059 -0.007 0.000 1.099 46 L HN 0.835 nan 8.230 nan 0.000 0.483 47 G N 1.289 110.095 108.800 0.010 0.000 2.362 47 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.656 47 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.656 47 G C -1.567 173.343 174.900 0.016 0.000 1.376 47 G CA -0.973 44.134 45.100 0.011 0.000 0.971 47 G HN 0.461 nan 8.290 nan 0.000 0.636 48 K N -0.170 120.241 120.400 0.018 0.000 2.138 48 K HA 0.720 5.040 4.320 -0.000 0.000 0.263 48 K C -0.425 176.193 176.600 0.031 0.000 0.965 48 K CA -0.627 55.675 56.287 0.025 0.000 0.868 48 K CB 1.928 34.444 32.500 0.027 0.000 1.083 48 K HN 0.541 nan 8.250 nan 0.000 0.443 49 S N 1.529 117.251 115.700 0.036 0.000 2.672 49 S HA 0.617 5.087 4.470 -0.000 0.000 0.291 49 S C -0.121 174.515 174.600 0.060 0.000 1.145 49 S CA 0.306 58.531 58.200 0.043 0.000 1.013 49 S CB 0.781 63.999 63.200 0.030 0.000 1.017 49 S HN 0.950 nan 8.310 nan 0.000 0.487 50 G N 3.788 112.646 108.800 0.097 0.000 2.645 50 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.246 50 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.246 50 G C -0.531 174.519 174.900 0.250 0.000 1.322 50 G CA 0.396 45.600 45.100 0.174 0.000 0.898 50 G HN 1.847 nan 8.290 nan 0.000 0.573 51 F N -2.087 117.865 119.950 0.004 0.000 2.692 51 F HA 0.911 5.438 4.527 -0.000 0.000 0.320 51 F C -0.538 175.265 175.800 0.005 0.000 1.123 51 F CA -1.420 56.583 58.000 0.004 0.000 0.961 51 F CB 1.539 40.542 39.000 0.004 0.000 1.383 51 F HN 0.593 nan 8.300 nan 0.000 0.483 52 K N 1.425 121.731 120.400 -0.158 0.000 2.371 52 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 52 K C -1.197 175.346 176.600 -0.095 0.000 0.934 52 K CA -1.022 55.111 56.287 -0.256 0.000 0.798 52 K CB 2.784 35.225 32.500 -0.099 0.000 1.204 52 K HN 0.616 nan 8.250 nan 0.000 0.427 53 R N 2.132 122.549 120.500 -0.139 0.000 2.457 53 R HA 0.271 4.611 4.340 -0.000 0.000 0.284 53 R C -2.220 174.087 176.300 0.012 0.000 1.024 53 R CA -1.876 54.233 56.100 0.014 0.000 1.025 53 R CB 0.371 30.676 30.300 0.009 0.000 1.063 53 R HN 0.392 nan 8.270 nan 0.000 0.493 54 P HA -0.090 nan 4.420 nan 0.000 0.261 54 P C -0.180 177.127 177.300 0.012 0.000 1.183 54 P CA 0.359 63.474 63.100 0.025 0.000 0.761 54 P CB 0.631 32.351 31.700 0.032 0.000 0.785 55 Q N 2.734 122.537 119.800 0.004 0.000 2.217 55 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 55 Q C 1.600 177.603 176.000 0.005 0.000 0.988 55 Q CA 1.954 57.757 55.803 -0.000 0.000 0.878 55 Q CB -0.322 28.414 28.738 -0.002 0.000 0.909 55 Q HN 0.640 nan 8.270 nan 0.000 0.424 56 K N -0.353 120.052 120.400 0.009 0.000 2.487 56 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 56 K C 0.914 177.523 176.600 0.014 0.000 1.027 56 K CA 0.430 56.723 56.287 0.011 0.000 1.054 56 K CB 0.568 33.074 32.500 0.010 0.000 0.824 56 K HN -0.037 nan 8.250 nan 0.000 0.510 57 V N 1.166 121.090 119.914 0.016 0.000 3.319 57 V HA 0.079 4.198 4.120 -0.000 0.000 0.317 57 V C 0.006 176.113 176.094 0.021 0.000 1.411 57 V CA -0.220 62.092 62.300 0.020 0.000 1.112 57 V CB -0.299 31.540 31.823 0.027 0.000 1.031 57 V HN 0.285 nan 8.190 nan 0.000 0.448 58 Q N 0.805 120.615 119.800 0.017 0.000 2.256 58 Q HA 0.525 4.865 4.340 -0.000 0.000 0.257 58 Q C -0.612 175.407 176.000 0.031 0.000 0.936 58 Q CA -0.235 55.578 55.803 0.017 0.000 0.903 58 Q CB 2.180 30.920 28.738 0.002 0.000 1.263 58 Q HN 0.497 nan 8.270 nan 0.000 0.440 59 E N 1.453 121.684 120.200 0.051 0.000 2.214 59 E HA 0.250 4.600 4.350 -0.000 0.000 0.274 59 E C -0.936 175.712 176.600 0.081 0.000 0.977 59 E CA -0.479 55.978 56.400 0.094 0.000 0.827 59 E CB 1.678 31.472 29.700 0.157 0.000 1.130 59 E HN 0.373 nan 8.360 nan 0.000 0.394 60 E N 1.911 122.149 120.200 0.063 0.000 2.279 60 E HA 0.422 4.772 4.350 -0.000 0.000 0.252 60 E C -1.616 174.914 176.600 -0.116 0.000 0.894 60 E CA -0.615 55.775 56.400 -0.018 0.000 0.785 60 E CB 1.219 30.903 29.700 -0.026 0.000 1.237 60 E HN 0.572 nan 8.360 nan 0.000 0.418 61 A N 2.941 125.593 122.820 -0.281 0.000 2.316 61 A HA 0.708 5.028 4.320 -0.000 0.000 0.284 61 A C -0.198 177.161 177.584 -0.373 0.000 1.115 61 A CA -0.152 51.499 52.037 -0.644 0.000 0.812 61 A CB 1.121 19.433 19.000 -1.148 0.000 1.064 61 A HN 0.616 nan 8.150 nan 0.000 0.489 62 A N 1.977 124.587 122.820 -0.349 0.000 2.252 62 A HA 0.615 4.935 4.320 -0.000 0.000 0.309 62 A C 0.570 178.023 177.584 -0.218 0.000 1.285 62 A CA 0.180 52.089 52.037 -0.213 0.000 0.900 62 A CB -0.296 18.610 19.000 -0.156 0.000 1.157 62 A HN 1.389 nan 8.150 nan 0.000 0.536 63 T N 0.201 114.655 114.554 -0.167 0.000 2.945 63 T HA 0.761 5.111 4.350 -0.000 0.000 0.286 63 T C -0.299 174.339 174.700 -0.103 0.000 1.025 63 T CA -0.685 61.330 62.100 -0.142 0.000 1.039 63 T CB 1.239 70.037 68.868 -0.117 0.000 1.068 63 T HN 0.911 nan 8.240 nan 0.000 0.497 64 I N 0.759 121.275 120.570 -0.091 0.000 2.710 64 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 64 I C -1.667 174.423 176.117 -0.044 0.000 1.318 64 I CA -0.778 60.483 61.300 -0.065 0.000 1.045 64 I CB 2.053 40.013 38.000 -0.066 0.000 1.307 64 I HN 0.681 nan 8.210 nan 0.000 0.424 65 D N 5.955 126.339 120.400 -0.027 0.000 2.304 65 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 65 D C 1.424 177.727 176.300 0.004 0.000 1.089 65 D CA -0.135 53.861 54.000 -0.007 0.000 0.910 65 D CB 2.286 43.083 40.800 -0.005 0.000 1.199 65 D HN 0.462 nan 8.370 nan 0.000 0.426 66 V N 1.797 121.727 119.914 0.027 0.000 2.380 66 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 66 V C 2.304 178.411 176.094 0.021 0.000 1.063 66 V CA 1.801 64.124 62.300 0.039 0.000 1.055 66 V CB -0.741 31.118 31.823 0.060 0.000 0.657 66 V HN 0.599 nan 8.190 nan 0.000 0.455 67 R N 0.866 121.376 120.500 0.016 0.000 2.103 67 R HA -0.277 4.062 4.340 -0.000 0.000 0.242 67 R C 2.468 178.763 176.300 -0.007 0.000 1.142 67 R CA 2.340 58.446 56.100 0.010 0.000 0.960 67 R CB -0.460 29.845 30.300 0.008 0.000 0.858 67 R HN 0.786 nan 8.270 nan 0.000 0.439 68 E N 0.256 120.447 120.200 -0.015 0.000 2.072 68 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 68 E C 2.043 178.616 176.600 -0.044 0.000 0.985 68 E CA 1.402 57.784 56.400 -0.029 0.000 0.801 68 E CB -0.066 29.616 29.700 -0.031 0.000 0.750 68 E HN 0.477 nan 8.360 nan 0.000 0.452 69 I N 0.942 121.489 120.570 -0.040 0.000 2.113 69 I HA -0.246 3.924 4.170 -0.000 0.000 0.238 69 I C 2.327 178.383 176.117 -0.101 0.000 1.070 69 I CA 1.643 62.908 61.300 -0.059 0.000 1.332 69 I CB -0.370 37.615 38.000 -0.025 0.000 1.044 69 I HN 0.128 nan 8.210 nan 0.000 0.402 70 D N 0.755 121.113 120.400 -0.070 0.000 2.182 70 D HA -0.206 4.434 4.640 -0.000 0.000 0.201 70 D C 2.054 178.279 176.300 -0.125 0.000 0.986 70 D CA 1.191 55.133 54.000 -0.096 0.000 0.847 70 D CB 0.078 40.896 40.800 0.029 0.000 0.942 70 D HN 0.307 nan 8.370 nan 0.000 0.467 71 E N -0.712 119.445 120.200 -0.071 0.000 2.274 71 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 71 E C 0.558 177.099 176.600 -0.098 0.000 0.996 71 E CA 0.454 56.821 56.400 -0.055 0.000 0.840 71 E CB 0.140 29.823 29.700 -0.029 0.000 0.772 71 E HN 0.348 nan 8.360 nan 0.000 0.491 72 N N 0.472 119.087 118.700 -0.141 0.000 2.282 72 N HA 0.007 4.746 4.740 -0.000 0.000 0.240 72 N C 1.497 176.858 175.510 -0.249 0.000 1.182 72 N CA 0.181 53.139 53.050 -0.154 0.000 0.874 72 N CB 1.173 39.594 38.487 -0.110 0.000 1.126 72 N HN 0.028 nan 8.380 nan 0.000 0.516 73 V N -0.357 119.316 119.914 -0.401 0.000 2.255 73 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 73 V C 2.661 178.367 176.094 -0.646 0.000 1.051 73 V CA 2.425 64.317 62.300 -0.681 0.000 1.018 73 V CB -1.825 29.311 31.823 -1.144 0.000 0.641 73 V HN 0.315 nan 8.190 nan 0.000 0.445 74 T N -0.517 113.776 114.554 -0.435 0.000 2.788 74 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 74 T C 1.941 176.561 174.700 -0.132 0.000 1.044 74 T CA 1.912 63.887 62.100 -0.209 0.000 1.139 74 T CB -0.769 68.064 68.868 -0.060 0.000 0.867 74 T HN 0.480 nan 8.240 nan 0.000 0.454 75 L N 0.106 121.249 121.223 -0.134 0.000 2.141 75 L HA 0.201 4.541 4.340 -0.000 0.000 0.209 75 L C 1.585 178.402 176.870 -0.088 0.000 1.094 75 L CA 0.708 55.496 54.840 -0.087 0.000 0.763 75 L CB -0.607 41.406 42.059 -0.078 0.000 0.908 75 L HN 0.257 nan 8.230 nan 0.000 0.437 76 L N 0.899 122.042 121.223 -0.133 0.000 2.672 76 L HA 0.131 4.471 4.340 -0.000 0.000 0.238 76 L C 1.746 178.572 176.870 -0.072 0.000 1.392 76 L CA -0.481 54.296 54.840 -0.105 0.000 1.238 76 L CB 0.009 41.987 42.059 -0.135 0.000 1.548 76 L HN 0.113 nan 8.230 nan 0.000 0.423 77 A N 0.787 123.586 122.820 -0.036 0.000 2.067 77 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 77 A C 2.299 179.894 177.584 0.019 0.000 1.158 77 A CA 1.303 53.345 52.037 0.009 0.000 0.661 77 A CB -0.070 18.938 19.000 0.014 0.000 0.801 77 A HN 0.579 nan 8.150 nan 0.000 0.452 78 A N -0.541 122.281 122.820 0.003 0.000 2.239 78 A HA 0.214 4.534 4.320 -0.000 0.000 0.209 78 A C -0.124 177.468 177.584 0.014 0.000 1.171 78 A CA 0.651 52.693 52.037 0.007 0.000 0.768 78 A CB -0.332 18.667 19.000 -0.002 0.000 0.790 78 A HN 0.506 nan 8.150 nan 0.000 0.478 79 D N -0.610 119.803 120.400 0.021 0.000 2.457 79 D HA 0.436 5.076 4.640 -0.000 0.000 0.240 79 D C -1.140 175.206 176.300 0.076 0.000 1.041 79 D CA -0.647 53.374 54.000 0.035 0.000 0.861 79 D CB 0.883 41.693 40.800 0.016 0.000 1.394 79 D HN 0.031 nan 8.370 nan 0.000 0.473 80 D N 0.061 120.508 120.400 0.077 0.000 2.973 80 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 80 D C -0.388 176.009 176.300 0.162 0.000 1.079 80 D CA 0.791 54.847 54.000 0.094 0.000 0.797 80 D CB 0.437 41.281 40.800 0.073 0.000 1.168 80 D HN -0.043 nan 8.370 nan 0.000 0.515 81 V N 2.307 122.290 119.914 0.115 0.000 2.326 81 V HA 0.478 4.598 4.120 -0.000 0.000 0.254 81 V C 0.833 176.891 176.094 -0.061 0.000 1.022 81 V CA -0.544 61.802 62.300 0.077 0.000 1.074 81 V CB 0.350 32.226 31.823 0.088 0.000 1.305 81 V HN 0.697 nan 8.190 nan 0.000 0.506 82 A N 2.490 125.275 122.820 -0.058 0.000 2.262 82 A HA 0.425 4.745 4.320 -0.000 0.000 0.275 82 A C 0.918 178.419 177.584 -0.138 0.000 1.402 82 A CA -0.083 51.912 52.037 -0.070 0.000 0.817 82 A CB 0.077 19.060 19.000 -0.028 0.000 1.271 82 A HN 0.817 nan 8.150 nan 0.000 0.520 90 R N 1.930 122.563 120.500 0.220 0.000 2.532 90 R HA 0.857 5.197 4.340 -0.000 0.000 0.297 90 R C -2.443 173.922 176.300 0.109 0.000 0.984 90 R CA -0.670 55.507 56.100 0.129 0.000 0.884 90 R CB 2.294 32.644 30.300 0.083 0.000 1.182 90 R HN 0.640 nan 8.270 nan 0.000 0.442 91 V N 3.675 123.642 119.914 0.089 0.000 2.733 91 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 91 V C -1.529 174.603 176.094 0.063 0.000 1.084 91 V CA -0.750 61.587 62.300 0.061 0.000 0.905 91 V CB 2.144 33.986 31.823 0.032 0.000 1.010 91 V HN 0.841 nan 8.190 nan 0.000 0.424 92 D N 4.783 125.212 120.400 0.048 0.000 2.422 92 D HA 0.251 4.891 4.640 -0.000 0.000 0.227 92 D C 1.126 177.441 176.300 0.025 0.000 1.190 92 D CA 0.085 54.112 54.000 0.046 0.000 0.905 92 D CB 1.505 42.328 40.800 0.037 0.000 1.034 92 D HN 0.310 nan 8.370 nan 0.000 0.507 93 V N 4.982 124.910 119.914 0.023 0.000 2.363 93 V HA -0.332 3.788 4.120 -0.000 0.000 0.254 93 V C 2.441 178.518 176.094 -0.027 0.000 1.074 93 V CA 1.840 64.133 62.300 -0.012 0.000 1.069 93 V CB -0.570 31.226 31.823 -0.045 0.000 0.659 93 V HN 0.609 nan 8.190 nan 0.000 0.455 94 R N 0.247 120.735 120.500 -0.020 0.000 2.139 94 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 94 R C 1.749 178.039 176.300 -0.017 0.000 1.145 94 R CA 1.733 57.821 56.100 -0.020 0.000 0.976 94 R CB -0.379 29.918 30.300 -0.005 0.000 0.866 94 R HN 0.640 nan 8.270 nan 0.000 0.449 95 D N -0.617 119.777 120.400 -0.011 0.000 2.350 95 D HA -0.014 4.626 4.640 -0.000 0.000 0.213 95 D C 1.531 177.820 176.300 -0.018 0.000 1.031 95 D CA 0.553 54.547 54.000 -0.011 0.000 0.861 95 D CB 0.484 41.282 40.800 -0.003 0.000 0.926 95 D HN 0.102 nan 8.370 nan 0.000 0.520 96 V N 0.425 120.324 119.914 -0.024 0.000 2.672 96 V HA -0.004 4.116 4.120 -0.000 0.000 0.242 96 V C 1.206 177.277 176.094 -0.037 0.000 1.059 96 V CA 0.312 62.593 62.300 -0.032 0.000 1.081 96 V CB 0.132 31.934 31.823 -0.035 0.000 0.752 96 V HN -0.087 nan 8.190 nan 0.000 0.472 97 V N 1.971 121.859 119.914 -0.043 0.000 2.572 97 V HA 0.101 4.221 4.120 -0.000 0.000 0.291 97 V C 0.389 176.457 176.094 -0.044 0.000 1.039 97 V CA -0.286 61.984 62.300 -0.050 0.000 1.055 97 V CB 0.232 32.015 31.823 -0.066 0.000 0.969 97 V HN 0.490 nan 8.190 nan 0.000 0.482 98 E N 3.139 123.314 120.200 -0.042 0.000 2.373 98 E HA 0.301 4.651 4.350 -0.000 0.000 0.263 98 E C 0.108 176.684 176.600 -0.041 0.000 1.073 98 E CA -0.317 56.061 56.400 -0.037 0.000 0.894 98 E CB 0.338 30.018 29.700 -0.033 0.000 1.008 98 E HN 0.769 nan 8.360 nan 0.000 0.420 99 E N -0.418 119.761 120.200 -0.035 0.000 2.416 99 E HA -0.277 4.073 4.350 -0.000 0.000 0.249 99 E C 0.045 176.619 176.600 -0.043 0.000 1.124 99 E CA 0.356 56.734 56.400 -0.037 0.000 0.732 99 E CB -1.494 28.182 29.700 -0.041 0.000 1.286 99 E HN 0.570 nan 8.360 nan 0.000 0.394 100 A N -0.113 122.684 122.820 -0.038 0.000 2.195 100 A HA -0.026 4.294 4.320 -0.000 0.000 0.210 100 A C 1.592 179.161 177.584 -0.024 0.000 1.165 100 A CA 0.687 52.701 52.037 -0.039 0.000 0.806 100 A CB 0.281 19.260 19.000 -0.036 0.000 0.847 100 A HN 0.253 nan 8.150 nan 0.000 0.482 101 D N 1.402 121.790 120.400 -0.019 0.000 2.085 101 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 101 D C 0.978 177.273 176.300 -0.008 0.000 0.981 101 D CA 1.526 55.520 54.000 -0.010 0.000 0.834 101 D CB -0.594 40.200 40.800 -0.009 0.000 0.992 101 D HN 0.662 nan 8.370 nan 0.000 0.457 102 D N 1.106 121.498 120.400 -0.013 0.000 2.378 102 D HA 0.047 4.686 4.640 -0.000 0.000 0.227 102 D C 0.525 176.817 176.300 -0.013 0.000 1.012 102 D CA 0.054 54.047 54.000 -0.011 0.000 0.905 102 D CB 0.073 40.865 40.800 -0.014 0.000 0.895 102 D HN 0.002 nan 8.370 nan 0.000 0.532 103 A N 0.825 123.632 122.820 -0.021 0.000 2.316 103 A HA 0.179 4.499 4.320 -0.000 0.000 0.284 103 A C 0.597 178.184 177.584 0.005 0.000 1.115 103 A CA -0.438 51.579 52.037 -0.035 0.000 0.812 103 A CB 0.943 19.898 19.000 -0.075 0.000 1.064 103 A HN -0.092 nan 8.150 nan 0.000 0.489 104 D N -0.754 119.668 120.400 0.036 0.000 2.224 104 D HA 0.095 4.735 4.640 -0.000 0.000 0.205 104 D C -0.096 176.373 176.300 0.283 0.000 0.965 104 D CA 2.335 56.425 54.000 0.151 0.000 0.852 104 D CB -0.016 40.916 40.800 0.221 0.000 0.947 104 D HN 0.625 nan 8.370 nan 0.000 0.494 105 Y N -4.716 115.565 120.300 -0.031 0.000 2.765 105 Y HA 0.410 4.959 4.550 -0.000 0.000 0.350 105 Y C -1.801 174.065 175.900 -0.057 0.000 1.196 105 Y CA -1.538 56.538 58.100 -0.040 0.000 1.119 105 Y CB 0.688 39.126 38.460 -0.037 0.000 1.368 105 Y HN -0.384 nan 8.280 nan 0.000 0.463 106 V N 2.758 122.648 119.914 -0.040 0.000 2.427 106 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 106 V C -0.443 175.545 176.094 -0.177 0.000 1.034 106 V CA -0.658 61.545 62.300 -0.161 0.000 0.893 106 V CB 1.388 33.147 31.823 -0.105 0.000 0.982 106 V HN 0.714 nan 8.190 nan 0.000 0.452 107 K N 3.570 123.813 120.400 -0.261 0.000 2.378 107 K HA 0.701 5.021 4.320 -0.000 0.000 0.252 107 K C -1.603 174.846 176.600 -0.252 0.000 0.931 107 K CA -0.579 55.560 56.287 -0.246 0.000 0.794 107 K CB 2.278 34.673 32.500 -0.175 0.000 1.181 107 K HN 0.450 nan 8.250 nan 0.000 0.425 108 V N 5.780 125.488 119.914 -0.345 0.000 2.407 108 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 108 V C -0.012 176.048 176.094 -0.057 0.000 1.037 108 V CA -0.717 61.461 62.300 -0.204 0.000 0.900 108 V CB 1.045 32.731 31.823 -0.228 0.000 0.983 108 V HN 0.688 nan 8.190 nan 0.000 0.459 109 L N 3.470 124.679 121.223 -0.023 0.000 2.352 109 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 109 L C 1.095 177.989 176.870 0.041 0.000 1.034 109 L CA -0.438 54.410 54.840 0.013 0.000 0.806 109 L CB 1.411 43.465 42.059 -0.009 0.000 1.244 109 L HN 0.736 nan 8.230 nan 0.000 0.447 110 G N 1.204 110.034 108.800 0.050 0.000 4.198 110 G HA2 0.506 4.466 3.960 -0.000 0.000 0.282 110 G HA3 0.506 4.466 3.960 -0.000 0.000 0.282 110 G C -0.152 174.769 174.900 0.035 0.000 1.262 110 G CA -0.092 45.039 45.100 0.053 0.000 1.473 110 G HN 0.606 nan 8.290 nan 0.000 0.624 111 A N 0.570 123.404 122.820 0.025 0.000 2.271 111 A HA 0.939 5.259 4.320 -0.000 0.000 0.317 111 A C 0.769 178.364 177.584 0.018 0.000 1.245 111 A CA 0.221 52.269 52.037 0.017 0.000 0.857 111 A CB 0.676 19.681 19.000 0.009 0.000 1.175 111 A HN 1.919 nan 8.150 nan 0.000 0.512 112 G N 1.635 110.446 108.800 0.019 0.000 2.409 112 G HA2 0.074 4.034 3.960 -0.000 0.000 0.421 112 G HA3 0.074 4.034 3.960 -0.000 0.000 0.421 112 G C -0.767 174.149 174.900 0.027 0.000 1.259 112 G CA -0.512 44.600 45.100 0.020 0.000 1.011 112 G HN 0.957 nan 8.290 nan 0.000 0.497 113 Q N -1.467 118.351 119.800 0.031 0.000 2.241 113 Q HA 0.688 5.028 4.340 -0.000 0.000 0.262 113 Q C -0.534 175.500 176.000 0.056 0.000 1.014 113 Q CA -0.962 54.864 55.803 0.038 0.000 0.885 113 Q CB 2.683 31.442 28.738 0.034 0.000 1.311 113 Q HN 0.737 nan 8.270 nan 0.000 0.461 114 V N 1.584 121.538 119.914 0.065 0.000 2.340 114 V HA 0.324 4.443 4.120 -0.000 0.000 0.277 114 V C -0.165 175.993 176.094 0.106 0.000 1.017 114 V CA -0.644 61.715 62.300 0.099 0.000 0.820 114 V CB 0.849 32.724 31.823 0.087 0.000 1.028 114 V HN 0.696 nan 8.190 nan 0.000 0.436 115 R N 2.418 123.005 120.500 0.146 0.000 2.555 115 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 115 R C 0.020 176.227 176.300 -0.156 0.000 1.089 115 R CA 0.031 56.140 56.100 0.016 0.000 1.126 115 R CB -0.001 30.282 30.300 -0.028 0.000 1.250 115 R HN 0.724 nan 8.270 nan 0.000 0.551 116 H N 0.051 119.165 119.070 0.074 0.000 2.990 116 H HA 0.116 4.672 4.556 -0.000 0.000 0.343 116 H C -0.764 174.628 175.328 0.107 0.000 1.270 116 H CA -1.005 55.116 56.048 0.122 0.000 1.118 116 H CB 1.791 31.671 29.762 0.198 0.000 1.861 116 H HN 0.191 nan 8.280 nan 0.000 0.544 117 E N 2.248 122.598 120.200 0.249 0.000 2.046 117 E HA 0.439 4.789 4.350 -0.000 0.000 0.279 117 E C -0.892 175.819 176.600 0.185 0.000 0.989 117 E CA -0.428 56.059 56.400 0.146 0.000 0.798 117 E CB 0.793 30.534 29.700 0.069 0.000 1.086 117 E HN 0.264 nan 8.360 nan 0.000 0.399 118 L N 2.798 124.111 121.223 0.150 0.000 2.346 118 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 118 L C -0.283 176.641 176.870 0.090 0.000 1.007 118 L CA -1.013 53.914 54.840 0.145 0.000 0.818 118 L CB 2.241 44.378 42.059 0.130 0.000 1.284 118 L HN 0.526 nan 8.230 nan 0.000 0.424 119 T N 3.865 118.475 114.554 0.093 0.000 2.893 119 T HA 0.532 4.882 4.350 -0.000 0.000 0.324 119 T C -0.198 174.554 174.700 0.087 0.000 1.082 119 T CA -0.374 61.764 62.100 0.062 0.000 0.983 119 T CB 0.351 69.250 68.868 0.052 0.000 1.005 119 T HN 0.253 nan 8.240 nan 0.000 0.475 120 L N 3.768 125.051 121.223 0.100 0.000 2.322 120 L HA 0.655 4.995 4.340 -0.000 0.000 0.279 120 L C -0.226 176.803 176.870 0.266 0.000 1.036 120 L CA -1.045 53.910 54.840 0.190 0.000 0.807 120 L CB 1.464 43.702 42.059 0.299 0.000 1.226 120 L HN 0.481 nan 8.230 nan 0.000 0.433 121 I N 2.536 123.255 120.570 0.250 0.000 2.410 121 I HA 0.711 4.880 4.170 -0.000 0.000 0.286 121 I C -0.214 176.014 176.117 0.186 0.000 1.009 121 I CA -0.218 61.227 61.300 0.243 0.000 1.111 121 I CB 1.751 39.828 38.000 0.128 0.000 1.262 121 I HN 0.716 nan 8.210 nan 0.000 0.443 122 A N 4.342 127.280 122.820 0.198 0.000 2.602 122 A HA 0.466 4.786 4.320 -0.000 0.000 0.290 122 A C -0.177 177.380 177.584 -0.045 0.000 1.114 122 A CA -0.598 51.375 52.037 -0.107 0.000 0.683 122 A CB 1.360 20.024 19.000 -0.560 0.000 1.281 122 A HN 0.641 nan 8.150 nan 0.000 0.416 123 D N 0.003 120.369 120.400 -0.057 0.000 2.269 123 D HA 0.069 4.709 4.640 -0.000 0.000 0.208 123 D C -0.462 175.867 176.300 0.049 0.000 0.963 123 D CA 1.559 55.586 54.000 0.045 0.000 0.864 123 D CB 0.393 41.270 40.800 0.129 0.000 0.936 123 D HN 0.504 nan 8.370 nan 0.000 0.505 124 D N -1.639 118.698 120.400 -0.106 0.000 2.654 124 D HA 0.339 4.979 4.640 -0.000 0.000 0.231 124 D C -1.678 174.411 176.300 -0.353 0.000 1.239 124 D CA -0.546 53.431 54.000 -0.038 0.000 0.790 124 D CB 1.306 42.196 40.800 0.149 0.000 1.480 124 D HN -0.281 nan 8.370 nan 0.000 0.442 125 F N 0.439 120.427 119.950 0.063 0.000 2.588 125 F HA 0.450 4.977 4.527 -0.000 0.000 0.310 125 F C 0.676 176.500 175.800 0.040 0.000 1.082 125 F CA -0.755 57.271 58.000 0.043 0.000 0.929 125 F CB 2.047 41.067 39.000 0.033 0.000 1.254 125 F HN 0.190 nan 8.300 nan 0.000 0.455 126 S N -0.051 115.777 115.700 0.214 0.000 2.652 126 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 126 S C 0.936 175.612 174.600 0.126 0.000 1.243 126 S CA -0.500 57.779 58.200 0.132 0.000 0.999 126 S CB 1.511 64.762 63.200 0.085 0.000 0.973 126 S HN 0.864 nan 8.310 nan 0.000 0.544 127 E N 1.300 121.549 120.200 0.083 0.000 2.118 127 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 127 E C 1.910 178.542 176.600 0.053 0.000 0.992 127 E CA 1.330 57.765 56.400 0.059 0.000 0.804 127 E CB -0.925 28.800 29.700 0.042 0.000 0.741 127 E HN 0.905 nan 8.360 nan 0.000 0.458 128 G N 0.567 109.400 108.800 0.056 0.000 2.408 128 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 128 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 128 G C 1.646 176.583 174.900 0.062 0.000 1.150 128 G CA 0.798 45.927 45.100 0.049 0.000 0.776 128 G HN 0.400 nan 8.290 nan 0.000 0.542 129 A N 0.748 123.626 122.820 0.096 0.000 1.908 129 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 129 A C 2.403 180.045 177.584 0.098 0.000 1.181 129 A CA 1.714 53.834 52.037 0.138 0.000 0.627 129 A CB -0.412 18.739 19.000 0.252 0.000 0.818 129 A HN 0.344 nan 8.150 nan 0.000 0.445 130 R N -0.585 119.949 120.500 0.057 0.000 2.075 130 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 130 R C 2.249 178.537 176.300 -0.020 0.000 1.140 130 R CA 1.648 57.725 56.100 -0.038 0.000 0.928 130 R CB -0.489 29.781 30.300 -0.050 0.000 0.834 130 R HN 0.686 nan 8.270 nan 0.000 0.429 131 E N 0.612 120.813 120.200 0.001 0.000 2.113 131 E HA -0.290 4.060 4.350 -0.000 0.000 0.210 131 E C 2.015 178.620 176.600 0.008 0.000 1.040 131 E CA 1.816 58.218 56.400 0.004 0.000 0.847 131 E CB -0.112 29.596 29.700 0.012 0.000 0.755 131 E HN 0.312 nan 8.360 nan 0.000 0.459 132 K N 0.307 120.720 120.400 0.021 0.000 2.026 132 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 132 K C 2.273 178.890 176.600 0.027 0.000 1.048 132 K CA 1.344 57.647 56.287 0.027 0.000 0.929 132 K CB -0.160 32.363 32.500 0.039 0.000 0.713 132 K HN 0.004 nan 8.250 nan 0.000 0.439 133 V N 1.864 121.792 119.914 0.023 0.000 2.307 133 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 133 V C 2.023 178.119 176.094 0.003 0.000 1.045 133 V CA 1.787 64.098 62.300 0.019 0.000 1.024 133 V CB -0.433 31.392 31.823 0.003 0.000 0.651 133 V HN 0.333 nan 8.190 nan 0.000 0.449 134 E N 0.489 120.677 120.200 -0.019 0.000 2.072 134 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 134 E C 2.257 178.854 176.600 -0.005 0.000 0.985 134 E CA 1.172 57.560 56.400 -0.021 0.000 0.801 134 E CB -0.521 29.159 29.700 -0.033 0.000 0.750 134 E HN 0.627 nan 8.360 nan 0.000 0.452 135 G N 0.609 109.409 108.800 -0.000 0.000 2.586 135 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 135 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 135 G C 1.085 175.991 174.900 0.010 0.000 1.128 135 G CA 0.655 45.758 45.100 0.004 0.000 0.774 135 G HN 0.281 nan 8.290 nan 0.000 0.543 136 A N -0.426 122.404 122.820 0.017 0.000 2.574 136 A HA 0.567 4.887 4.320 -0.000 0.000 0.283 136 A C 1.514 179.113 177.584 0.025 0.000 1.270 136 A CA 0.735 52.787 52.037 0.025 0.000 0.945 136 A CB -0.331 18.695 19.000 0.044 0.000 1.127 136 A HN 1.436 nan 8.150 nan 0.000 0.522 137 G N -0.903 107.905 108.800 0.013 0.000 2.272 137 G HA2 0.088 4.048 3.960 -0.000 0.000 0.280 137 G HA3 0.088 4.048 3.960 -0.000 0.000 0.280 137 G C 0.510 175.418 174.900 0.014 0.000 1.067 137 G CA 0.436 45.541 45.100 0.009 0.000 0.902 137 G HN 1.471 nan 8.290 nan 0.000 0.500 138 G N -1.179 107.628 108.800 0.012 0.000 2.685 138 G HA2 0.977 4.937 3.960 -0.000 0.000 0.298 138 G HA3 0.977 4.937 3.960 -0.000 0.000 0.298 138 G C -0.168 174.722 174.900 -0.016 0.000 1.277 138 G CA 0.360 45.468 45.100 0.013 0.000 0.986 138 G HN 1.610 nan 8.290 nan 0.000 0.487 139 S N -1.829 113.857 115.700 -0.024 0.000 2.570 139 S HA 0.746 5.216 4.470 -0.000 0.000 0.286 139 S C -1.352 173.185 174.600 -0.105 0.000 1.099 139 S CA -0.780 57.384 58.200 -0.060 0.000 0.913 139 S CB 2.109 65.285 63.200 -0.040 0.000 1.085 139 S HN 0.711 nan 8.310 nan 0.000 0.480 140 V N 1.650 121.445 119.914 -0.198 0.000 2.444 140 V HA 0.463 4.583 4.120 -0.000 0.000 0.294 140 V C -0.681 175.255 176.094 -0.264 0.000 1.022 140 V CA -0.440 61.629 62.300 -0.386 0.000 0.850 140 V CB 1.465 32.791 31.823 -0.827 0.000 0.992 140 V HN 0.986 nan 8.190 nan 0.000 0.426 141 E N 4.078 124.219 120.200 -0.099 0.000 2.133 141 E HA 0.403 4.753 4.350 -0.000 0.000 0.274 141 E C -1.076 175.619 176.600 0.160 0.000 0.930 141 E CA -0.847 55.565 56.400 0.020 0.000 0.770 141 E CB 2.232 31.960 29.700 0.048 0.000 1.104 141 E HN 0.365 nan 8.360 nan 0.000 0.403 142 L N 3.124 124.431 121.223 0.140 0.000 2.331 142 L HA 0.190 4.530 4.340 -0.000 0.000 0.278 142 L C 0.143 177.093 176.870 0.133 0.000 1.106 142 L CA 0.324 55.292 54.840 0.212 0.000 0.824 142 L CB 1.175 43.327 42.059 0.156 0.000 1.142 142 L HN 0.484 nan 8.230 nan 0.000 0.443 143 T N 2.958 117.589 114.554 0.127 0.000 2.748 143 T HA 0.033 4.382 4.350 -0.000 0.000 0.304 143 T C 0.974 175.706 174.700 0.054 0.000 1.041 143 T CA -0.332 61.815 62.100 0.078 0.000 1.033 143 T CB 0.332 69.238 68.868 0.064 0.000 0.995 143 T HN 0.581 nan 8.240 nan 0.000 0.536 144 D N 0.096 120.519 120.400 0.038 0.000 2.178 144 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 144 D C 2.080 178.391 176.300 0.018 0.000 0.980 144 D CA 0.672 54.687 54.000 0.025 0.000 0.842 144 D CB 0.027 40.839 40.800 0.020 0.000 0.948 144 D HN 0.332 nan 8.370 nan 0.000 0.472 145 L N 1.037 122.272 121.223 0.019 0.000 2.056 145 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 145 L C 2.314 179.181 176.870 -0.005 0.000 1.078 145 L CA 1.420 56.263 54.840 0.005 0.000 0.749 145 L CB -0.478 41.590 42.059 0.014 0.000 0.901 145 L HN -0.006 nan 8.230 nan 0.000 0.433 146 G N -0.711 108.102 108.800 0.021 0.000 2.564 146 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.216 146 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.216 146 G C 0.899 175.810 174.900 0.018 0.000 1.124 146 G CA 0.267 45.385 45.100 0.030 0.000 0.764 146 G HN 0.532 nan 8.290 nan 0.000 0.550 147 E N 0.169 120.375 120.200 0.009 0.000 2.379 147 E HA 0.081 4.431 4.350 -0.000 0.000 0.209 147 E C 1.251 177.843 176.600 -0.012 0.000 1.284 147 E CA -0.130 56.273 56.400 0.005 0.000 1.333 147 E CB 0.103 29.807 29.700 0.006 0.000 1.307 147 E HN 0.616 nan 8.360 nan 0.000 0.441 148 E N 0.498 120.681 120.200 -0.029 0.000 2.127 148 E HA 0.037 4.386 4.350 -0.000 0.000 0.191 148 E C 0.377 176.957 176.600 -0.033 0.000 0.964 148 E CA 0.022 56.393 56.400 -0.048 0.000 0.832 148 E CB 0.272 29.913 29.700 -0.099 0.000 0.790 148 E HN 0.087 nan 8.360 nan 0.000 0.465 149 R N 2.373 122.860 120.500 -0.021 0.000 2.586 149 R HA 0.021 4.361 4.340 -0.000 0.000 0.346 149 R C 0.068 176.368 176.300 -0.000 0.000 1.044 149 R CA 0.656 56.753 56.100 -0.006 0.000 1.004 149 R CB -0.128 30.180 30.300 0.014 0.000 0.968 149 R HN 0.213 nan 8.270 nan 0.000 0.438 150 Q N 0.000 119.798 119.800 -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 55.802 55.803 -0.001 0.000 1.022 150 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481