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 1q81_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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 2 S N 1.665 117.367 115.700 0.004 0.000 2.652 2 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 2 S C 1.364 175.969 174.600 0.007 0.000 1.243 2 S CA -0.829 57.375 58.200 0.007 0.000 0.999 2 S CB 1.723 64.929 63.200 0.010 0.000 0.973 2 S HN 0.809 nan 8.310 nan 0.000 0.544 3 K N 1.045 121.451 120.400 0.010 0.000 2.032 3 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 3 K C 2.010 178.621 176.600 0.019 0.000 1.048 3 K CA 1.434 57.727 56.287 0.011 0.000 0.927 3 K CB -0.306 32.203 32.500 0.015 0.000 0.712 3 K HN 0.644 nan 8.250 nan 0.000 0.441 4 K N 0.603 121.022 120.400 0.032 0.000 2.044 4 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 4 K C 2.120 178.745 176.600 0.041 0.000 1.049 4 K CA 1.677 57.997 56.287 0.055 0.000 0.927 4 K CB -0.153 32.379 32.500 0.053 0.000 0.713 4 K HN -0.050 nan 8.250 nan 0.000 0.443 5 K N 1.435 121.850 120.400 0.024 0.000 2.173 5 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 5 K C 1.559 178.158 176.600 -0.002 0.000 1.046 5 K CA 1.534 57.829 56.287 0.014 0.000 0.929 5 K CB -0.026 32.479 32.500 0.009 0.000 0.720 5 K HN 0.098 nan 8.250 nan 0.000 0.453 6 R N -0.336 120.156 120.500 -0.014 0.000 2.310 6 R HA 0.060 4.400 4.340 -0.000 0.000 0.202 6 R C 1.479 177.729 176.300 -0.084 0.000 0.933 6 R CA 0.161 56.239 56.100 -0.037 0.000 1.054 6 R CB 0.175 30.457 30.300 -0.030 0.000 0.985 6 R HN 0.211 nan 8.270 nan 0.000 0.489 7 Q N 0.590 120.320 119.800 -0.117 0.000 2.297 7 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 7 Q C 0.419 176.184 176.000 -0.392 0.000 0.962 7 Q CA 0.727 56.327 55.803 -0.338 0.000 0.879 7 Q CB 0.031 28.486 28.738 -0.471 0.000 0.947 7 Q HN 0.074 nan 8.270 nan 0.000 0.462 8 R N 0.736 121.141 120.500 -0.159 0.000 2.483 8 R HA 0.128 4.467 4.340 -0.000 0.000 0.329 8 R C 0.944 177.193 176.300 -0.084 0.000 0.961 8 R CA 1.025 57.077 56.100 -0.080 0.000 1.041 8 R CB -0.388 29.905 30.300 -0.013 0.000 0.930 8 R HN 0.487 nan 8.270 nan 0.000 0.413 9 G N 1.105 109.857 108.800 -0.081 0.000 2.352 9 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.204 9 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.204 9 G C 0.852 175.710 174.900 -0.070 0.000 1.004 9 G CA 0.263 45.329 45.100 -0.057 0.000 0.648 9 G HN 0.556 nan 8.290 nan 0.000 0.491 10 S N 0.769 116.394 115.700 -0.125 0.000 2.507 10 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 10 S C 1.604 176.170 174.600 -0.057 0.000 0.988 10 S CA 1.591 59.728 58.200 -0.105 0.000 0.944 10 S CB 0.142 63.245 63.200 -0.162 0.000 0.762 10 S HN 1.652 nan 8.310 nan 0.000 0.526 11 R N 0.168 120.648 120.500 -0.035 0.000 1.300 11 R HA -0.305 4.035 4.340 -0.000 0.000 0.029 11 R C 1.522 177.904 176.300 0.138 0.000 0.959 11 R CA 2.749 58.877 56.100 0.047 0.000 1.961 11 R CB -2.682 27.631 30.300 0.021 0.000 0.177 11 R HN 0.621 nan 8.270 nan 0.000 0.727 12 T N -1.414 113.199 114.554 0.098 0.000 3.051 12 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 12 T C 0.678 175.504 174.700 0.209 0.000 1.127 12 T CA 1.348 63.531 62.100 0.138 0.000 1.107 12 T CB -0.486 68.436 68.868 0.090 0.000 0.898 12 T HN 0.650 nan 8.240 nan 0.000 0.517 13 H N 0.915 119.996 119.070 0.018 0.000 2.791 13 H HA -0.174 4.382 4.556 -0.000 0.000 0.302 13 H C 1.382 176.722 175.328 0.019 0.000 1.198 13 H CA 0.558 56.616 56.048 0.017 0.000 1.145 13 H CB -1.785 27.988 29.762 0.017 0.000 1.385 13 H HN 0.847 nan 8.280 nan 0.000 0.409 14 G N -1.127 107.722 108.800 0.082 0.000 2.160 14 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 14 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 14 G C 0.992 175.935 174.900 0.071 0.000 1.008 14 G CA 0.546 45.683 45.100 0.062 0.000 0.724 14 G HN 0.893 nan 8.290 nan 0.000 0.514 15 G N -0.906 107.941 108.800 0.079 0.000 3.159 15 G HA2 0.597 4.557 3.960 -0.000 0.000 0.232 15 G HA3 0.597 4.557 3.960 -0.000 0.000 0.232 15 G C 1.391 176.320 174.900 0.049 0.000 1.116 15 G CA 1.461 46.604 45.100 0.072 0.000 0.767 15 G HN 2.011 nan 8.290 nan 0.000 0.547 16 G N 0.255 109.082 108.800 0.045 0.000 2.525 16 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.248 16 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.248 16 G C 0.407 175.326 174.900 0.031 0.000 1.238 16 G CA 0.049 45.169 45.100 0.034 0.000 0.926 16 G HN 1.130 nan 8.290 nan 0.000 0.574 17 S N 0.805 116.516 115.700 0.018 0.000 2.599 17 S HA 0.028 4.498 4.470 -0.000 0.000 0.303 17 S C 1.746 176.346 174.600 0.001 0.000 1.267 17 S CA 1.043 59.256 58.200 0.021 0.000 1.055 17 S CB 0.072 63.263 63.200 -0.016 0.000 0.790 17 S HN 1.671 nan 8.310 nan 0.000 0.500 18 H N 4.025 123.082 119.070 -0.021 0.000 2.567 18 H HA 0.127 4.683 4.556 -0.000 0.000 0.276 18 H C 0.771 176.071 175.328 -0.048 0.000 1.016 18 H CA 0.935 56.968 56.048 -0.025 0.000 1.186 18 H CB 0.005 29.760 29.762 -0.011 0.000 1.351 18 H HN 0.620 nan 8.280 nan 0.000 0.605 19 K N 0.314 120.368 120.400 -0.576 0.000 2.437 19 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 19 K C 0.695 177.097 176.600 -0.330 0.000 1.024 19 K CA -0.245 55.719 56.287 -0.539 0.000 1.148 19 K CB 0.469 32.747 32.500 -0.371 0.000 0.860 19 K HN 0.272 nan 8.250 nan 0.000 0.515 20 N N 1.254 119.767 118.700 -0.312 0.000 2.335 20 N HA 0.001 4.741 4.740 -0.000 0.000 0.197 20 N C 0.360 175.464 175.510 -0.677 0.000 1.045 20 N CA 0.634 53.405 53.050 -0.465 0.000 0.928 20 N CB -0.034 38.227 38.487 -0.376 0.000 1.118 20 N HN -0.027 nan 8.380 nan 0.000 0.471 21 R N 2.111 122.352 120.500 -0.431 0.000 3.955 21 R HA 0.078 4.418 4.340 -0.000 0.000 0.170 21 R C 0.972 177.197 176.300 -0.126 0.000 1.821 21 R CA 0.195 56.156 56.100 -0.231 0.000 1.329 21 R CB 0.003 30.270 30.300 -0.055 0.000 1.345 21 R HN 0.237 nan 8.270 nan 0.000 0.763 22 R N -0.340 120.075 120.500 -0.141 0.000 1.654 22 R HA 0.260 4.600 4.340 -0.000 0.000 0.124 22 R C 1.287 177.587 176.300 -0.000 0.000 1.833 22 R CA 0.234 56.295 56.100 -0.064 0.000 1.809 22 R CB -0.201 30.051 30.300 -0.080 0.000 1.113 22 R HN 0.415 nan 8.270 nan 0.000 0.531 23 G N -0.923 107.889 108.800 0.019 0.000 2.857 23 G HA2 0.384 4.344 3.960 -0.000 0.000 0.217 23 G HA3 0.384 4.344 3.960 -0.000 0.000 0.217 23 G C 0.341 175.281 174.900 0.068 0.000 1.357 23 G CA 0.119 45.240 45.100 0.036 0.000 1.033 23 G HN 0.432 nan 8.290 nan 0.000 0.571 24 A N -0.889 121.961 122.820 0.050 0.000 2.172 24 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 24 A C 2.339 179.958 177.584 0.059 0.000 1.154 24 A CA 1.840 53.908 52.037 0.052 0.000 0.701 24 A CB -0.715 18.308 19.000 0.038 0.000 0.789 24 A HN 0.950 nan 8.150 nan 0.000 0.465 25 G N -1.373 107.463 108.800 0.060 0.000 2.443 25 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 25 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 25 G C 1.382 176.339 174.900 0.095 0.000 1.131 25 G CA 1.153 46.285 45.100 0.053 0.000 0.775 25 G HN 0.714 nan 8.290 nan 0.000 0.547 26 H N 0.465 119.533 119.070 -0.003 0.000 2.559 26 H HA 0.196 4.752 4.556 -0.000 0.000 0.273 26 H C 2.232 177.567 175.328 0.012 0.000 1.000 26 H CA 0.565 56.611 56.048 -0.002 0.000 1.195 26 H CB 0.109 29.866 29.762 -0.009 0.000 1.368 26 H HN 0.294 nan 8.280 nan 0.000 0.592 27 R N -1.228 119.270 120.500 -0.003 0.000 2.437 27 R HA 0.218 4.558 4.340 -0.000 0.000 0.257 27 R C 0.817 177.134 176.300 0.030 0.000 0.927 27 R CA 0.433 56.509 56.100 -0.040 0.000 1.078 27 R CB 0.798 31.093 30.300 -0.008 0.000 1.161 27 R HN 0.337 nan 8.270 nan 0.000 0.529 28 G N 1.145 109.981 108.800 0.061 0.000 2.176 28 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 28 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 28 G C 0.320 175.350 174.900 0.216 0.000 1.024 28 G CA 0.124 45.308 45.100 0.139 0.000 0.755 28 G HN 0.750 nan 8.290 nan 0.000 0.507 29 G N -1.955 106.913 108.800 0.114 0.000 2.484 29 G HA2 0.383 4.343 3.960 -0.000 0.000 0.685 29 G HA3 0.383 4.343 3.960 -0.000 0.000 0.685 29 G C -0.564 174.377 174.900 0.068 0.000 1.294 29 G CA 0.081 45.244 45.100 0.105 0.000 0.879 29 G HN 0.934 nan 8.290 nan 0.000 0.646 30 R N 0.560 121.091 120.500 0.051 0.000 2.390 30 R HA 0.596 4.936 4.340 -0.000 0.000 0.291 30 R C 1.517 177.838 176.300 0.035 0.000 1.070 30 R CA 2.077 58.199 56.100 0.037 0.000 1.014 30 R CB 0.720 31.037 30.300 0.029 0.000 1.007 30 R HN 2.518 nan 8.270 nan 0.000 0.466 31 G N 2.946 111.764 108.800 0.030 0.000 2.574 31 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.286 31 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.286 31 G C -0.165 174.760 174.900 0.042 0.000 1.212 31 G CA 0.340 45.459 45.100 0.031 0.000 0.979 31 G HN 0.679 nan 8.290 nan 0.000 0.557 32 D N 2.172 122.600 120.400 0.045 0.000 2.352 32 D HA 0.438 5.078 4.640 -0.000 0.000 0.236 32 D C 1.346 177.635 176.300 -0.019 0.000 1.148 32 D CA 0.861 54.899 54.000 0.063 0.000 0.844 32 D CB -0.404 40.454 40.800 0.095 0.000 0.933 32 D HN 0.876 nan 8.370 nan 0.000 0.507 33 A N -0.102 122.715 122.820 -0.005 0.000 2.546 33 A HA 0.400 4.720 4.320 -0.000 0.000 0.243 33 A C 1.616 179.133 177.584 -0.112 0.000 1.063 33 A CA 0.758 52.789 52.037 -0.010 0.000 0.757 33 A CB 0.039 19.074 19.000 0.059 0.000 0.991 33 A HN 0.388 nan 8.150 nan 0.000 0.503 34 G N 2.384 111.073 108.800 -0.185 0.000 2.176 34 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 34 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 34 G C 0.852 175.426 174.900 -0.544 0.000 0.979 34 G CA 0.904 45.658 45.100 -0.576 0.000 0.641 34 G HN 1.519 nan 8.290 nan 0.000 0.530 35 R N 1.174 121.380 120.500 -0.490 0.000 2.249 35 R HA 0.032 4.372 4.340 -0.000 0.000 0.230 35 R C 1.636 177.676 176.300 -0.433 0.000 1.121 35 R CA 2.280 57.854 56.100 -0.877 0.000 0.997 35 R CB -0.478 29.170 30.300 -1.087 0.000 0.867 35 R HN 0.526 nan 8.270 nan 0.000 0.465 36 D N -1.365 118.903 120.400 -0.219 0.000 2.449 36 D HA 0.077 4.717 4.640 -0.000 0.000 0.210 36 D C 0.746 177.060 176.300 0.022 0.000 1.094 36 D CA -0.117 53.841 54.000 -0.071 0.000 0.846 36 D CB 0.242 40.996 40.800 -0.075 0.000 1.003 36 D HN 0.027 nan 8.370 nan 0.000 0.504 37 K N 0.744 121.150 120.400 0.011 0.000 3.956 37 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 37 K C 2.162 178.870 176.600 0.180 0.000 1.153 37 K CA 0.211 56.580 56.287 0.137 0.000 1.676 37 K CB -0.795 31.842 32.500 0.227 0.000 2.322 37 K HN 0.124 nan 8.250 nan 0.000 0.493 38 H N 1.449 120.550 119.070 0.052 0.000 2.353 38 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 38 H C -0.090 175.215 175.328 -0.039 0.000 1.090 38 H CA 1.126 57.188 56.048 0.023 0.000 1.327 38 H CB -0.297 29.477 29.762 0.021 0.000 1.383 38 H HN 0.330 nan 8.280 nan 0.000 0.508 39 E N 1.263 121.263 120.200 -0.333 0.000 2.947 39 E HA 0.134 4.484 4.350 -0.000 0.000 0.229 39 E C 0.203 176.678 176.600 -0.209 0.000 1.158 39 E CA -0.489 55.795 56.400 -0.192 0.000 1.441 39 E CB -0.122 29.499 29.700 -0.131 0.000 1.414 39 E HN 0.465 nan 8.360 nan 0.000 0.432 40 F N -0.695 119.129 119.950 -0.210 0.000 2.367 40 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 40 F C 0.982 176.747 175.800 -0.058 0.000 1.094 40 F CA -0.085 57.785 58.000 -0.217 0.000 1.409 40 F CB -0.578 38.270 39.000 -0.253 0.000 1.064 40 F HN 0.044 nan 8.300 nan 0.000 0.528 41 H N 2.553 121.305 119.070 -0.530 0.000 3.115 41 H HA -0.062 4.494 4.556 -0.000 0.000 0.324 41 H C 0.439 175.792 175.328 0.041 0.000 1.007 41 H CA 0.970 56.880 56.048 -0.231 0.000 1.385 41 H CB -0.343 29.206 29.762 -0.355 0.000 1.351 41 H HN 0.451 nan 8.280 nan 0.000 0.592 42 N N 1.017 119.820 118.700 0.172 0.000 2.735 42 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 42 N C -1.077 174.425 175.510 -0.013 0.000 1.083 42 N CA 0.334 53.424 53.050 0.066 0.000 0.703 42 N CB -1.064 37.422 38.487 -0.002 0.000 1.005 42 N HN 0.605 nan 8.380 nan 0.000 0.550 43 H N 0.075 119.181 119.070 0.060 0.000 2.658 43 H HA 0.260 4.816 4.556 -0.000 0.000 0.337 43 H C -0.466 174.889 175.328 0.044 0.000 1.009 43 H CA -0.668 55.404 56.048 0.040 0.000 1.231 43 H CB 0.967 30.751 29.762 0.038 0.000 1.508 43 H HN 0.105 nan 8.280 nan 0.000 0.517 44 E N 5.059 125.332 120.200 0.122 0.000 2.452 44 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 44 E C -1.813 174.836 176.600 0.082 0.000 0.987 44 E CA -1.338 55.110 56.400 0.080 0.000 0.926 44 E CB 0.307 30.035 29.700 0.046 0.000 0.934 44 E HN 0.461 nan 8.360 nan 0.000 0.452 45 P HA -0.103 nan 4.420 nan 0.000 0.269 45 P C -0.310 176.998 177.300 0.014 0.000 1.205 45 P CA 0.418 63.531 63.100 0.022 0.000 0.780 45 P CB 0.586 32.288 31.700 0.002 0.000 0.858 46 L N 0.626 121.846 121.223 -0.005 0.000 2.466 46 L HA 0.609 4.949 4.340 -0.000 0.000 0.257 46 L C 1.325 178.192 176.870 -0.005 0.000 1.189 46 L CA 0.524 55.361 54.840 -0.006 0.000 0.813 46 L CB 0.032 42.078 42.059 -0.021 0.000 1.118 46 L HN 0.862 nan 8.230 nan 0.000 0.471 47 G N 0.897 109.697 108.800 -0.001 0.000 2.353 47 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.615 47 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.615 47 G C -1.611 173.293 174.900 0.008 0.000 1.280 47 G CA -0.938 44.163 45.100 0.001 0.000 1.000 47 G HN 0.489 nan 8.290 nan 0.000 0.516 48 K N -0.635 119.771 120.400 0.011 0.000 2.267 48 K HA 0.792 5.112 4.320 -0.000 0.000 0.246 48 K C -0.607 176.008 176.600 0.024 0.000 0.954 48 K CA -0.699 55.599 56.287 0.018 0.000 0.824 48 K CB 2.137 34.650 32.500 0.022 0.000 1.167 48 K HN 0.734 nan 8.250 nan 0.000 0.431 49 S N 0.718 116.437 115.700 0.032 0.000 2.614 49 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 49 S C -0.148 174.491 174.600 0.064 0.000 1.161 49 S CA 0.354 58.579 58.200 0.041 0.000 0.969 49 S CB 0.913 64.130 63.200 0.029 0.000 1.059 49 S HN 0.999 nan 8.310 nan 0.000 0.482 50 G N 3.595 112.457 108.800 0.104 0.000 2.569 50 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.259 50 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.259 50 G C -0.496 174.575 174.900 0.285 0.000 1.263 50 G CA 0.541 45.760 45.100 0.198 0.000 0.928 50 G HN 2.035 nan 8.290 nan 0.000 0.572 51 F N -2.363 117.587 119.950 -0.001 0.000 2.779 51 F HA 0.868 5.395 4.527 -0.000 0.000 0.316 51 F C -0.763 175.037 175.800 -0.001 0.000 1.164 51 F CA -1.343 56.656 58.000 -0.001 0.000 0.924 51 F CB 1.175 40.175 39.000 -0.000 0.000 1.348 51 F HN 0.643 nan 8.300 nan 0.000 0.467 52 K N 1.176 121.392 120.400 -0.306 0.000 2.385 52 K HA 0.610 4.930 4.320 -0.000 0.000 0.248 52 K C -1.242 175.239 176.600 -0.198 0.000 0.955 52 K CA -1.133 54.923 56.287 -0.384 0.000 0.816 52 K CB 2.685 35.089 32.500 -0.159 0.000 1.250 52 K HN 0.610 nan 8.250 nan 0.000 0.434 53 R N 1.717 122.106 120.500 -0.185 0.000 2.540 53 R HA 0.323 4.663 4.340 -0.000 0.000 0.287 53 R C -2.319 173.978 176.300 -0.004 0.000 0.980 53 R CA -2.018 54.082 56.100 -0.001 0.000 0.966 53 R CB 0.676 30.981 30.300 0.009 0.000 1.106 53 R HN 0.425 nan 8.270 nan 0.000 0.480 54 P HA -0.134 nan 4.420 nan 0.000 0.261 54 P C -0.140 177.158 177.300 -0.003 0.000 1.173 54 P CA 0.489 63.598 63.100 0.014 0.000 0.760 54 P CB 0.614 32.329 31.700 0.024 0.000 0.783 55 Q N 2.821 122.615 119.800 -0.011 0.000 2.156 55 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 55 Q C 1.472 177.463 176.000 -0.015 0.000 0.995 55 Q CA 2.129 57.921 55.803 -0.019 0.000 0.877 55 Q CB -0.356 28.372 28.738 -0.017 0.000 0.920 55 Q HN 0.642 nan 8.270 nan 0.000 0.416 56 K N -0.327 120.069 120.400 -0.007 0.000 2.504 56 K HA 0.138 4.458 4.320 -0.000 0.000 0.199 56 K C 0.633 177.234 176.600 0.001 0.000 1.028 56 K CA 0.163 56.447 56.287 -0.005 0.000 1.164 56 K CB 0.688 33.187 32.500 -0.001 0.000 0.877 56 K HN -0.056 nan 8.250 nan 0.000 0.508 57 V N 0.595 120.510 119.914 0.002 0.000 3.477 57 V HA 0.073 4.193 4.120 -0.000 0.000 0.297 57 V C -0.056 176.042 176.094 0.005 0.000 1.433 57 V CA -0.199 62.108 62.300 0.011 0.000 1.052 57 V CB 0.111 31.948 31.823 0.022 0.000 0.895 57 V HN 0.326 nan 8.190 nan 0.000 0.438 58 Q N 1.235 121.029 119.800 -0.010 0.000 2.303 58 Q HA 0.397 4.737 4.340 -0.000 0.000 0.257 58 Q C -0.466 175.513 176.000 -0.035 0.000 0.941 58 Q CA -0.026 55.763 55.803 -0.023 0.000 0.931 58 Q CB 1.622 30.338 28.738 -0.037 0.000 1.215 58 Q HN 0.505 nan 8.270 nan 0.000 0.437 59 E N 2.232 122.410 120.200 -0.038 0.000 2.200 59 E HA 0.100 4.450 4.350 -0.000 0.000 0.283 59 E C -0.821 175.689 176.600 -0.150 0.000 1.015 59 E CA -0.276 56.078 56.400 -0.077 0.000 0.819 59 E CB 1.198 30.879 29.700 -0.031 0.000 1.081 59 E HN 0.396 nan 8.360 nan 0.000 0.397 60 E N 2.682 122.768 120.200 -0.191 0.000 2.092 60 E HA 0.394 4.744 4.350 -0.000 0.000 0.271 60 E C -1.290 175.098 176.600 -0.354 0.000 0.919 60 E CA -0.684 55.587 56.400 -0.215 0.000 0.760 60 E CB 0.949 30.565 29.700 -0.141 0.000 1.106 60 E HN 0.542 nan 8.360 nan 0.000 0.408 61 A N 3.495 126.061 122.820 -0.423 0.000 2.328 61 A HA 0.591 4.911 4.320 -0.000 0.000 0.284 61 A C -0.093 177.348 177.584 -0.240 0.000 1.160 61 A CA -0.212 51.502 52.037 -0.539 0.000 0.818 61 A CB 0.973 19.665 19.000 -0.513 0.000 1.087 61 A HN 0.679 nan 8.150 nan 0.000 0.504 62 A N 2.965 125.676 122.820 -0.182 0.000 2.310 62 A HA 0.582 4.902 4.320 -0.000 0.000 0.300 62 A C 0.685 178.235 177.584 -0.056 0.000 1.269 62 A CA 0.271 52.253 52.037 -0.093 0.000 0.909 62 A CB -0.504 18.455 19.000 -0.069 0.000 1.144 62 A HN 1.362 nan 8.150 nan 0.000 0.540 63 T N 0.370 114.896 114.554 -0.047 0.000 2.940 63 T HA 0.767 5.117 4.350 -0.000 0.000 0.288 63 T C -0.331 174.352 174.700 -0.029 0.000 1.033 63 T CA -0.698 61.382 62.100 -0.033 0.000 1.033 63 T CB 1.271 70.125 68.868 -0.023 0.000 1.079 63 T HN 0.859 nan 8.240 nan 0.000 0.496 64 I N 0.534 121.088 120.570 -0.026 0.000 2.787 64 I HA 0.358 4.528 4.170 -0.000 0.000 0.294 64 I C -1.736 174.377 176.117 -0.006 0.000 1.365 64 I CA -0.788 60.502 61.300 -0.017 0.000 1.029 64 I CB 2.199 40.188 38.000 -0.019 0.000 1.313 64 I HN 0.674 nan 8.210 nan 0.000 0.431 65 D N 5.807 126.208 120.400 0.002 0.000 2.210 65 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 65 D C 1.373 177.686 176.300 0.021 0.000 1.078 65 D CA -0.133 53.875 54.000 0.013 0.000 0.875 65 D CB 2.433 43.239 40.800 0.010 0.000 1.175 65 D HN 0.485 nan 8.370 nan 0.000 0.440 66 V N 2.833 122.769 119.914 0.037 0.000 2.250 66 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 66 V C 2.314 178.425 176.094 0.027 0.000 1.065 66 V CA 2.240 64.567 62.300 0.044 0.000 1.039 66 V CB -0.780 31.075 31.823 0.053 0.000 0.647 66 V HN 0.718 nan 8.190 nan 0.000 0.446 67 R N 0.704 121.215 120.500 0.018 0.000 2.153 67 R HA -0.308 4.032 4.340 -0.000 0.000 0.252 67 R C 2.446 178.749 176.300 0.006 0.000 1.158 67 R CA 2.520 58.625 56.100 0.009 0.000 0.975 67 R CB -0.553 29.750 30.300 0.005 0.000 0.871 67 R HN 0.836 nan 8.270 nan 0.000 0.450 68 E N 0.293 120.496 120.200 0.004 0.000 2.046 68 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 68 E C 2.132 178.728 176.600 -0.007 0.000 0.982 68 E CA 1.352 57.750 56.400 -0.002 0.000 0.800 68 E CB -0.076 29.621 29.700 -0.004 0.000 0.756 68 E HN 0.479 nan 8.360 nan 0.000 0.449 69 I N 1.583 122.153 120.570 -0.001 0.000 2.127 69 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 69 I C 2.588 178.691 176.117 -0.023 0.000 1.075 69 I CA 1.531 62.826 61.300 -0.009 0.000 1.334 69 I CB -0.474 37.535 38.000 0.014 0.000 1.040 69 I HN 0.239 nan 8.210 nan 0.000 0.405 70 D N 0.946 121.351 120.400 0.008 0.000 2.123 70 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 70 D C 1.886 178.211 176.300 0.042 0.000 0.992 70 D CA 1.382 55.408 54.000 0.044 0.000 0.833 70 D CB 0.028 40.861 40.800 0.055 0.000 0.954 70 D HN 0.433 nan 8.370 nan 0.000 0.455 71 E N -0.312 119.896 120.200 0.013 0.000 2.333 71 E HA -0.089 4.260 4.350 -0.000 0.000 0.198 71 E C 0.680 177.271 176.600 -0.014 0.000 1.007 71 E CA 0.506 56.912 56.400 0.010 0.000 0.845 71 E CB 0.119 29.820 29.700 0.001 0.000 0.766 71 E HN 0.326 nan 8.360 nan 0.000 0.507 72 N N 0.136 118.807 118.700 -0.049 0.000 2.299 72 N HA 0.009 4.749 4.740 -0.000 0.000 0.246 72 N C 1.505 176.920 175.510 -0.157 0.000 1.254 72 N CA 0.246 53.249 53.050 -0.078 0.000 0.879 72 N CB 1.170 39.626 38.487 -0.051 0.000 1.214 72 N HN 0.030 nan 8.380 nan 0.000 0.510 73 V N -0.149 119.599 119.914 -0.276 0.000 2.252 73 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 73 V C 2.689 178.462 176.094 -0.536 0.000 1.056 73 V CA 2.469 64.437 62.300 -0.553 0.000 1.022 73 V CB -1.845 29.320 31.823 -1.097 0.000 0.641 73 V HN 0.311 nan 8.190 nan 0.000 0.445 74 T N 0.413 114.698 114.554 -0.448 0.000 2.684 74 T HA -0.189 4.160 4.350 -0.000 0.000 0.267 74 T C 1.943 176.599 174.700 -0.073 0.000 1.036 74 T CA 2.196 64.189 62.100 -0.179 0.000 1.148 74 T CB -0.982 67.832 68.868 -0.090 0.000 0.863 74 T HN 0.532 nan 8.240 nan 0.000 0.436 75 L N 0.266 121.440 121.223 -0.082 0.000 2.191 75 L HA 0.153 4.493 4.340 -0.000 0.000 0.212 75 L C 1.827 178.678 176.870 -0.033 0.000 1.103 75 L CA 0.809 55.624 54.840 -0.042 0.000 0.769 75 L CB -0.879 41.156 42.059 -0.039 0.000 0.908 75 L HN 0.261 nan 8.230 nan 0.000 0.438 76 L N 0.987 122.177 121.223 -0.055 0.000 2.919 76 L HA 0.141 4.481 4.340 -0.000 0.000 0.242 76 L C 2.063 178.939 176.870 0.010 0.000 1.366 76 L CA -0.470 54.353 54.840 -0.028 0.000 1.212 76 L CB -0.280 41.751 42.059 -0.045 0.000 1.604 76 L HN 0.138 nan 8.230 nan 0.000 0.433 77 A N 0.739 123.571 122.820 0.021 0.000 2.032 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 77 A C 1.981 179.592 177.584 0.044 0.000 1.165 77 A CA 1.646 53.712 52.037 0.048 0.000 0.645 77 A CB -0.178 18.843 19.000 0.035 0.000 0.807 77 A HN 0.543 nan 8.150 nan 0.000 0.453 78 A N -0.262 122.575 122.820 0.029 0.000 2.840 78 A HA 0.403 4.723 4.320 -0.000 0.000 0.269 78 A C -0.348 177.255 177.584 0.032 0.000 1.439 78 A CA -0.087 51.966 52.037 0.026 0.000 1.083 78 A CB -0.220 18.789 19.000 0.016 0.000 1.019 78 A HN 0.334 nan 8.150 nan 0.000 0.607 79 D N 0.333 120.763 120.400 0.050 0.000 2.738 79 D HA 0.146 4.786 4.640 -0.000 0.000 0.218 79 D C -1.478 174.878 176.300 0.094 0.000 1.345 79 D CA -0.420 53.617 54.000 0.061 0.000 0.943 79 D CB 1.166 41.998 40.800 0.053 0.000 1.514 79 D HN 0.179 nan 8.370 nan 0.000 0.585 80 D N 0.497 120.939 120.400 0.071 0.000 3.302 80 D HA -0.075 4.565 4.640 -0.000 0.000 0.169 80 D C -0.306 176.045 176.300 0.084 0.000 1.008 80 D CA 1.135 55.172 54.000 0.062 0.000 0.662 80 D CB 0.610 41.440 40.800 0.049 0.000 1.090 80 D HN -0.057 nan 8.370 nan 0.000 0.500 81 V N 1.087 121.001 119.914 -0.001 0.000 2.735 81 V HA 0.855 4.975 4.120 -0.000 0.000 0.310 81 V C 0.491 176.499 176.094 -0.143 0.000 1.061 81 V CA -0.353 61.862 62.300 -0.141 0.000 0.913 81 V CB 1.645 33.340 31.823 -0.213 0.000 1.005 81 V HN 0.775 nan 8.190 nan 0.000 0.428 82 A N 2.625 125.328 122.820 -0.194 0.000 4.015 82 A HA 0.946 5.266 4.320 -0.000 0.000 0.233 82 A C 0.327 177.829 177.584 -0.137 0.000 0.909 82 A CA 0.259 52.222 52.037 -0.122 0.000 0.683 82 A CB -0.097 18.867 19.000 -0.060 0.000 1.540 82 A HN 1.124 nan 8.150 nan 0.000 0.809 90 R N 1.821 122.443 120.500 0.203 0.000 2.435 90 R HA 0.786 5.125 4.340 -0.000 0.000 0.308 90 R C -2.380 173.988 176.300 0.113 0.000 0.975 90 R CA -0.508 55.666 56.100 0.123 0.000 0.867 90 R CB 1.922 32.265 30.300 0.072 0.000 1.171 90 R HN 0.664 nan 8.270 nan 0.000 0.470 91 V N 4.141 124.116 119.914 0.102 0.000 2.588 91 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 91 V C -1.042 175.099 176.094 0.079 0.000 1.042 91 V CA -0.753 61.594 62.300 0.079 0.000 0.877 91 V CB 1.937 33.795 31.823 0.059 0.000 0.996 91 V HN 0.785 nan 8.190 nan 0.000 0.425 92 D N 4.884 125.322 120.400 0.064 0.000 2.316 92 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 92 D C 1.091 177.420 176.300 0.048 0.000 1.171 92 D CA -0.055 53.983 54.000 0.064 0.000 0.856 92 D CB 2.067 42.897 40.800 0.050 0.000 1.090 92 D HN 0.383 nan 8.370 nan 0.000 0.476 93 V N 5.834 125.778 119.914 0.051 0.000 2.282 93 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 93 V C 2.541 178.639 176.094 0.007 0.000 1.057 93 V CA 1.660 63.973 62.300 0.021 0.000 1.032 93 V CB -0.576 31.240 31.823 -0.011 0.000 0.645 93 V HN 0.612 nan 8.190 nan 0.000 0.447 94 R N 0.381 120.886 120.500 0.008 0.000 2.153 94 R HA -0.228 4.112 4.340 -0.000 0.000 0.252 94 R C 1.924 178.228 176.300 0.007 0.000 1.158 94 R CA 2.054 58.158 56.100 0.007 0.000 0.975 94 R CB -0.540 29.770 30.300 0.015 0.000 0.871 94 R HN 0.635 nan 8.270 nan 0.000 0.450 95 D N -0.452 119.955 120.400 0.012 0.000 2.347 95 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 95 D C 1.676 177.980 176.300 0.005 0.000 0.985 95 D CA 0.703 54.709 54.000 0.010 0.000 0.879 95 D CB 0.345 41.154 40.800 0.015 0.000 0.919 95 D HN 0.118 nan 8.370 nan 0.000 0.526 96 V N 0.786 120.702 119.914 0.004 0.000 2.341 96 V HA -0.054 4.066 4.120 -0.000 0.000 0.240 96 V C 1.299 177.389 176.094 -0.007 0.000 1.035 96 V CA 0.417 62.716 62.300 -0.001 0.000 1.033 96 V CB -0.158 31.665 31.823 -0.000 0.000 0.678 96 V HN -0.081 nan 8.190 nan 0.000 0.464 97 V N 1.878 121.786 119.914 -0.009 0.000 2.599 97 V HA 0.007 4.127 4.120 -0.000 0.000 0.300 97 V C 0.401 176.487 176.094 -0.015 0.000 1.034 97 V CA 0.133 62.424 62.300 -0.015 0.000 1.115 97 V CB -0.159 31.652 31.823 -0.021 0.000 0.934 97 V HN 0.509 nan 8.190 nan 0.000 0.485 98 E N 2.922 123.112 120.200 -0.017 0.000 2.314 98 E HA 0.369 4.719 4.350 -0.000 0.000 0.262 98 E C 0.436 177.023 176.600 -0.022 0.000 1.093 98 E CA -0.261 56.129 56.400 -0.017 0.000 0.908 98 E CB 0.526 30.216 29.700 -0.016 0.000 1.091 98 E HN 0.780 nan 8.360 nan 0.000 0.425 99 E N -0.892 119.295 120.200 -0.022 0.000 3.916 99 E HA -0.292 4.058 4.350 -0.000 0.000 0.331 99 E C 0.410 176.991 176.600 -0.032 0.000 0.729 99 E CA 0.625 57.008 56.400 -0.028 0.000 1.222 99 E CB -1.511 28.168 29.700 -0.035 0.000 1.633 99 E HN 0.523 nan 8.360 nan 0.000 0.437 100 A N 0.386 123.191 122.820 -0.025 0.000 2.250 100 A HA -0.091 4.229 4.320 -0.000 0.000 0.208 100 A C 1.309 178.884 177.584 -0.016 0.000 1.254 100 A CA 1.082 53.106 52.037 -0.021 0.000 0.858 100 A CB 0.018 19.011 19.000 -0.012 0.000 0.820 100 A HN 0.322 nan 8.150 nan 0.000 0.484 101 D N -0.243 120.146 120.400 -0.019 0.000 2.856 101 D HA -0.071 4.569 4.640 -0.000 0.000 0.283 101 D C 0.580 176.867 176.300 -0.021 0.000 1.051 101 D CA 0.766 54.758 54.000 -0.014 0.000 0.965 101 D CB -0.312 40.481 40.800 -0.012 0.000 1.201 101 D HN 0.629 nan 8.370 nan 0.000 0.474 102 D N 1.449 121.831 120.400 -0.029 0.000 2.336 102 D HA 0.101 4.741 4.640 -0.000 0.000 0.229 102 D C 0.391 176.658 176.300 -0.054 0.000 1.061 102 D CA -0.014 53.965 54.000 -0.035 0.000 0.875 102 D CB 0.272 41.052 40.800 -0.034 0.000 0.904 102 D HN -0.040 nan 8.370 nan 0.000 0.525 103 A N 0.674 123.456 122.820 -0.062 0.000 2.312 103 A HA 0.165 4.485 4.320 -0.000 0.000 0.326 103 A C 0.784 178.306 177.584 -0.104 0.000 1.172 103 A CA -0.619 51.355 52.037 -0.106 0.000 0.821 103 A CB 1.239 20.172 19.000 -0.113 0.000 1.166 103 A HN -0.082 nan 8.150 nan 0.000 0.493 104 D N 0.124 120.420 120.400 -0.173 0.000 2.378 104 D HA 0.017 4.657 4.640 -0.000 0.000 0.222 104 D C -0.455 175.848 176.300 0.005 0.000 0.980 104 D CA 1.653 55.586 54.000 -0.113 0.000 0.907 104 D CB -0.069 40.638 40.800 -0.155 0.000 0.899 104 D HN 0.586 nan 8.370 nan 0.000 0.527 105 Y N -4.126 116.156 120.300 -0.030 0.000 2.916 105 Y HA 0.261 4.810 4.550 -0.000 0.000 0.397 105 Y C -1.882 173.982 175.900 -0.059 0.000 1.135 105 Y CA -1.542 56.534 58.100 -0.040 0.000 1.299 105 Y CB 0.247 38.684 38.460 -0.038 0.000 1.515 105 Y HN -0.319 nan 8.280 nan 0.000 0.502 106 V N 2.390 122.454 119.914 0.249 0.000 2.427 106 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 106 V C -0.328 175.803 176.094 0.062 0.000 1.034 106 V CA -0.755 61.603 62.300 0.095 0.000 0.893 106 V CB 1.335 33.157 31.823 -0.002 0.000 0.982 106 V HN 0.774 nan 8.190 nan 0.000 0.452 107 K N 3.641 124.051 120.400 0.017 0.000 2.426 107 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 107 K C -1.525 174.984 176.600 -0.152 0.000 0.936 107 K CA -0.558 55.677 56.287 -0.088 0.000 0.801 107 K CB 2.210 34.763 32.500 0.087 0.000 1.139 107 K HN 0.477 nan 8.250 nan 0.000 0.424 108 V N 5.826 125.555 119.914 -0.308 0.000 2.465 108 V HA 0.333 4.453 4.120 -0.000 0.000 0.279 108 V C 0.047 176.126 176.094 -0.026 0.000 1.045 108 V CA -0.620 61.587 62.300 -0.155 0.000 0.938 108 V CB 1.036 32.776 31.823 -0.138 0.000 0.986 108 V HN 0.686 nan 8.190 nan 0.000 0.467 109 L N 3.390 124.621 121.223 0.013 0.000 2.334 109 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 109 L C 1.013 177.915 176.870 0.054 0.000 1.020 109 L CA -0.559 54.303 54.840 0.036 0.000 0.812 109 L CB 1.598 43.669 42.059 0.019 0.000 1.264 109 L HN 0.734 nan 8.230 nan 0.000 0.439 110 G N 1.146 109.980 108.800 0.056 0.000 4.198 110 G HA2 0.504 4.464 3.960 -0.000 0.000 0.282 110 G HA3 0.504 4.464 3.960 -0.000 0.000 0.282 110 G C -0.007 174.914 174.900 0.034 0.000 1.262 110 G CA -0.089 45.042 45.100 0.053 0.000 1.473 110 G HN 0.622 nan 8.290 nan 0.000 0.624 111 A N 0.295 123.131 122.820 0.026 0.000 2.301 111 A HA 0.923 5.243 4.320 -0.000 0.000 0.312 111 A C 0.979 178.572 177.584 0.014 0.000 1.182 111 A CA 0.406 52.453 52.037 0.017 0.000 0.826 111 A CB 0.604 19.611 19.000 0.012 0.000 1.134 111 A HN 1.993 nan 8.150 nan 0.000 0.501 112 G N 1.238 110.043 108.800 0.009 0.000 2.615 112 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 112 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 112 G C -0.448 174.454 174.900 0.002 0.000 1.339 112 G CA -0.002 45.100 45.100 0.004 0.000 0.884 112 G HN 1.024 nan 8.290 nan 0.000 0.559 113 Q N -1.516 118.281 119.800 -0.005 0.000 2.241 113 Q HA 0.693 5.033 4.340 -0.000 0.000 0.262 113 Q C -0.601 175.391 176.000 -0.015 0.000 1.014 113 Q CA -0.925 54.871 55.803 -0.013 0.000 0.885 113 Q CB 2.632 31.354 28.738 -0.026 0.000 1.311 113 Q HN 0.698 nan 8.270 nan 0.000 0.461 114 V N 1.801 121.702 119.914 -0.022 0.000 2.385 114 V HA 0.286 4.406 4.120 -0.000 0.000 0.277 114 V C -0.011 176.042 176.094 -0.068 0.000 1.012 114 V CA -0.542 61.747 62.300 -0.019 0.000 0.832 114 V CB 1.014 32.846 31.823 0.015 0.000 1.028 114 V HN 0.707 nan 8.190 nan 0.000 0.436 115 R N 1.753 122.144 120.500 -0.182 0.000 2.334 115 R HA 0.289 4.629 4.340 -0.000 0.000 0.220 115 R C 0.089 176.116 176.300 -0.454 0.000 0.917 115 R CA 0.138 56.044 56.100 -0.323 0.000 1.073 115 R CB 0.149 30.207 30.300 -0.403 0.000 1.056 115 R HN 0.666 nan 8.270 nan 0.000 0.506 116 H N 0.412 119.510 119.070 0.047 0.000 2.894 116 H HA 0.186 4.742 4.556 -0.000 0.000 0.368 116 H C -0.571 174.820 175.328 0.105 0.000 1.181 116 H CA -1.024 55.086 56.048 0.102 0.000 1.146 116 H CB 1.257 31.098 29.762 0.131 0.000 1.839 116 H HN 0.084 nan 8.280 nan 0.000 0.557 117 E N 2.156 122.519 120.200 0.271 0.000 2.180 117 E HA 0.371 4.721 4.350 -0.000 0.000 0.283 117 E C -0.450 176.271 176.600 0.203 0.000 1.061 117 E CA -0.198 56.303 56.400 0.168 0.000 0.861 117 E CB 0.693 30.462 29.700 0.115 0.000 1.056 117 E HN 0.207 nan 8.360 nan 0.000 0.407 118 L N 2.855 124.166 121.223 0.146 0.000 2.346 118 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 118 L C -0.239 176.685 176.870 0.090 0.000 1.006 118 L CA -0.897 54.029 54.840 0.142 0.000 0.817 118 L CB 2.173 44.308 42.059 0.127 0.000 1.272 118 L HN 0.489 nan 8.230 nan 0.000 0.421 119 T N 4.410 119.021 114.554 0.095 0.000 2.853 119 T HA 0.516 4.866 4.350 -0.000 0.000 0.317 119 T C -0.171 174.577 174.700 0.080 0.000 1.059 119 T CA -0.292 61.845 62.100 0.061 0.000 0.954 119 T CB 0.246 69.147 68.868 0.055 0.000 0.994 119 T HN 0.255 nan 8.240 nan 0.000 0.479 120 L N 4.417 125.685 121.223 0.075 0.000 2.307 120 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 120 L C -0.289 176.714 176.870 0.221 0.000 1.023 120 L CA -0.872 54.067 54.840 0.164 0.000 0.810 120 L CB 1.582 43.803 42.059 0.269 0.000 1.231 120 L HN 0.513 nan 8.230 nan 0.000 0.423 121 I N 3.339 124.052 120.570 0.239 0.000 2.390 121 I HA 0.630 4.800 4.170 -0.000 0.000 0.283 121 I C -0.046 176.208 176.117 0.229 0.000 1.016 121 I CA -0.049 61.396 61.300 0.242 0.000 1.151 121 I CB 1.555 39.630 38.000 0.126 0.000 1.293 121 I HN 0.714 nan 8.210 nan 0.000 0.458 122 A N 4.576 127.575 122.820 0.298 0.000 2.567 122 A HA 0.485 4.805 4.320 -0.000 0.000 0.289 122 A C -0.056 177.496 177.584 -0.053 0.000 1.177 122 A CA -0.558 51.448 52.037 -0.052 0.000 0.694 122 A CB 1.235 19.953 19.000 -0.469 0.000 1.292 122 A HN 0.593 nan 8.150 nan 0.000 0.425 123 D N -0.314 119.998 120.400 -0.146 0.000 2.289 123 D HA 0.113 4.753 4.640 -0.000 0.000 0.207 123 D C -0.553 175.618 176.300 -0.215 0.000 0.966 123 D CA 1.530 55.454 54.000 -0.127 0.000 0.868 123 D CB 0.437 41.175 40.800 -0.103 0.000 0.943 123 D HN 0.544 nan 8.370 nan 0.000 0.514 124 D N -1.445 118.737 120.400 -0.363 0.000 2.706 124 D HA 0.289 4.929 4.640 -0.000 0.000 0.227 124 D C -1.750 174.267 176.300 -0.472 0.000 1.233 124 D CA -0.533 53.313 54.000 -0.258 0.000 0.768 124 D CB 1.074 41.703 40.800 -0.284 0.000 1.490 124 D HN -0.310 nan 8.370 nan 0.000 0.458 125 F N 0.549 120.487 119.950 -0.020 0.000 2.620 125 F HA 0.624 5.151 4.527 -0.000 0.000 0.320 125 F C 0.496 176.297 175.800 0.002 0.000 1.069 125 F CA -0.817 57.184 58.000 0.001 0.000 0.953 125 F CB 2.017 41.017 39.000 0.000 0.000 1.322 125 F HN 0.255 nan 8.300 nan 0.000 0.479 126 S N -0.715 115.104 115.700 0.199 0.000 2.651 126 S HA 0.399 4.869 4.470 -0.000 0.000 0.291 126 S C 0.610 175.275 174.600 0.107 0.000 1.141 126 S CA -0.717 57.552 58.200 0.115 0.000 1.027 126 S CB 1.789 65.036 63.200 0.078 0.000 1.043 126 S HN 0.735 nan 8.310 nan 0.000 0.530 127 E N 1.732 121.972 120.200 0.068 0.000 2.045 127 E HA -0.214 4.136 4.350 -0.000 0.000 0.212 127 E C 2.183 178.810 176.600 0.045 0.000 1.039 127 E CA 1.643 58.071 56.400 0.046 0.000 0.860 127 E CB -0.998 28.721 29.700 0.031 0.000 0.776 127 E HN 0.915 nan 8.360 nan 0.000 0.467 128 G N 0.855 109.681 108.800 0.044 0.000 2.547 128 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.221 128 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.221 128 G C 1.643 176.574 174.900 0.051 0.000 1.140 128 G CA 1.453 46.577 45.100 0.039 0.000 0.760 128 G HN 0.404 nan 8.290 nan 0.000 0.583 129 A N 0.388 123.258 122.820 0.082 0.000 1.898 129 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 129 A C 2.445 180.080 177.584 0.084 0.000 1.181 129 A CA 1.686 53.793 52.037 0.115 0.000 0.620 129 A CB -0.364 18.761 19.000 0.208 0.000 0.819 129 A HN 0.389 nan 8.150 nan 0.000 0.442 130 R N -0.394 120.138 120.500 0.054 0.000 2.082 130 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 130 R C 2.217 178.506 176.300 -0.019 0.000 1.140 130 R CA 1.629 57.710 56.100 -0.031 0.000 0.920 130 R CB -0.542 29.728 30.300 -0.050 0.000 0.828 130 R HN 0.660 nan 8.270 nan 0.000 0.430 131 E N 0.788 120.986 120.200 -0.004 0.000 2.113 131 E HA -0.295 4.055 4.350 -0.000 0.000 0.210 131 E C 2.016 178.616 176.600 0.001 0.000 1.040 131 E CA 1.784 58.183 56.400 -0.003 0.000 0.847 131 E CB -0.136 29.567 29.700 0.005 0.000 0.755 131 E HN 0.289 nan 8.360 nan 0.000 0.459 132 K N 0.304 120.711 120.400 0.012 0.000 2.032 132 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 132 K C 2.208 178.816 176.600 0.014 0.000 1.048 132 K CA 1.393 57.688 56.287 0.014 0.000 0.927 132 K CB -0.156 32.358 32.500 0.024 0.000 0.712 132 K HN 0.022 nan 8.250 nan 0.000 0.441 133 V N 1.728 121.651 119.914 0.015 0.000 2.667 133 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 133 V C 1.786 177.879 176.094 -0.002 0.000 1.065 133 V CA 1.620 63.928 62.300 0.014 0.000 1.083 133 V CB -0.391 31.438 31.823 0.009 0.000 0.692 133 V HN 0.329 nan 8.190 nan 0.000 0.468 134 E N 0.431 120.621 120.200 -0.016 0.000 2.140 134 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 134 E C 2.337 178.934 176.600 -0.006 0.000 0.973 134 E CA 0.833 57.221 56.400 -0.019 0.000 0.829 134 E CB -0.398 29.284 29.700 -0.031 0.000 0.781 134 E HN 0.590 nan 8.360 nan 0.000 0.466 135 G N 1.373 110.171 108.800 -0.003 0.000 2.501 135 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 135 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 135 G C 1.221 176.124 174.900 0.004 0.000 1.114 135 G CA 0.742 45.842 45.100 -0.000 0.000 0.757 135 G HN 0.284 nan 8.290 nan 0.000 0.559 136 A N -0.160 122.666 122.820 0.010 0.000 2.684 136 A HA 0.556 4.876 4.320 -0.000 0.000 0.288 136 A C 1.593 179.195 177.584 0.030 0.000 1.337 136 A CA 0.739 52.788 52.037 0.019 0.000 0.946 136 A CB -0.602 18.413 19.000 0.024 0.000 1.093 136 A HN 1.461 nan 8.150 nan 0.000 0.543 137 G N -0.983 107.828 108.800 0.019 0.000 2.273 137 G HA2 0.029 3.989 3.960 -0.000 0.000 0.280 137 G HA3 0.029 3.989 3.960 -0.000 0.000 0.280 137 G C 0.545 175.459 174.900 0.024 0.000 1.047 137 G CA 0.512 45.623 45.100 0.018 0.000 0.869 137 G HN 1.461 nan 8.290 nan 0.000 0.502 138 G N -1.233 107.578 108.800 0.019 0.000 2.685 138 G HA2 0.943 4.903 3.960 -0.000 0.000 0.298 138 G HA3 0.943 4.903 3.960 -0.000 0.000 0.298 138 G C -0.171 174.722 174.900 -0.011 0.000 1.277 138 G CA 0.353 45.465 45.100 0.020 0.000 0.986 138 G HN 1.590 nan 8.290 nan 0.000 0.487 139 S N -1.603 114.085 115.700 -0.019 0.000 2.542 139 S HA 0.722 5.192 4.470 -0.000 0.000 0.293 139 S C -1.207 173.330 174.600 -0.105 0.000 1.089 139 S CA -0.739 57.426 58.200 -0.059 0.000 0.961 139 S CB 2.088 65.263 63.200 -0.043 0.000 1.062 139 S HN 0.648 nan 8.310 nan 0.000 0.483 140 V N 2.054 121.843 119.914 -0.208 0.000 2.409 140 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 140 V C -0.506 175.390 176.094 -0.330 0.000 1.020 140 V CA -0.455 61.596 62.300 -0.415 0.000 0.848 140 V CB 1.445 32.768 31.823 -0.834 0.000 0.990 140 V HN 0.993 nan 8.190 nan 0.000 0.430 141 E N 4.086 124.173 120.200 -0.187 0.000 2.129 141 E HA 0.359 4.709 4.350 -0.000 0.000 0.268 141 E C -1.096 175.545 176.600 0.068 0.000 0.900 141 E CA -0.895 55.474 56.400 -0.051 0.000 0.755 141 E CB 2.083 31.789 29.700 0.010 0.000 1.117 141 E HN 0.367 nan 8.360 nan 0.000 0.410 142 L N 3.667 124.925 121.223 0.060 0.000 2.315 142 L HA 0.127 4.467 4.340 -0.000 0.000 0.283 142 L C 0.166 177.097 176.870 0.102 0.000 1.089 142 L CA 0.445 55.379 54.840 0.157 0.000 0.833 142 L CB 0.644 42.761 42.059 0.097 0.000 1.170 142 L HN 0.484 nan 8.230 nan 0.000 0.442 143 T N 3.437 118.058 114.554 0.112 0.000 2.724 143 T HA -0.048 4.302 4.350 -0.000 0.000 0.324 143 T C 1.107 175.828 174.700 0.035 0.000 1.071 143 T CA -0.142 61.995 62.100 0.062 0.000 1.061 143 T CB 0.286 69.183 68.868 0.049 0.000 0.990 143 T HN 0.578 nan 8.240 nan 0.000 0.543 144 D N 0.289 120.704 120.400 0.025 0.000 2.178 144 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 144 D C 2.041 178.346 176.300 0.008 0.000 0.980 144 D CA 0.710 54.719 54.000 0.016 0.000 0.842 144 D CB 0.017 40.826 40.800 0.015 0.000 0.948 144 D HN 0.351 nan 8.370 nan 0.000 0.472 145 L N 0.835 122.062 121.223 0.007 0.000 2.156 145 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 145 L C 2.317 179.166 176.870 -0.035 0.000 1.095 145 L CA 1.135 55.972 54.840 -0.005 0.000 0.770 145 L CB -0.351 41.712 42.059 0.008 0.000 0.914 145 L HN -0.005 nan 8.230 nan 0.000 0.439 146 G N -0.690 108.092 108.800 -0.030 0.000 2.498 146 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 146 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 146 G C 0.972 175.856 174.900 -0.026 0.000 1.119 146 G CA 0.160 45.236 45.100 -0.041 0.000 0.766 146 G HN 0.503 nan 8.290 nan 0.000 0.552 147 E N 0.717 120.909 120.200 -0.012 0.000 2.385 147 E HA 0.008 4.358 4.350 -0.000 0.000 0.201 147 E C 0.047 176.638 176.600 -0.014 0.000 1.250 147 E CA 0.125 56.521 56.400 -0.007 0.000 1.104 147 E CB -0.083 29.616 29.700 -0.000 0.000 1.174 147 E HN 0.591 nan 8.360 nan 0.000 0.461 148 E N 1.226 121.408 120.200 -0.030 0.000 3.269 148 E HA 0.178 4.528 4.350 -0.000 0.000 0.221 148 E C -0.261 176.320 176.600 -0.032 0.000 1.113 148 E CA -0.168 56.213 56.400 -0.031 0.000 1.385 148 E CB 0.599 30.273 29.700 -0.044 0.000 1.345 148 E HN -0.002 nan 8.360 nan 0.000 0.435 149 R N 2.049 122.537 120.500 -0.019 0.000 2.564 149 R HA 0.314 4.654 4.340 -0.000 0.000 0.282 149 R C -0.525 175.771 176.300 -0.006 0.000 1.573 149 R CA -0.038 56.053 56.100 -0.014 0.000 1.588 149 R CB 0.866 31.160 30.300 -0.010 0.000 1.154 149 R HN 0.293 nan 8.270 nan 0.000 0.606 150 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 55.803 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