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 1jj2_1_K DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 1.627 117.322 115.700 -0.009 0.000 2.672 2 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 2 S C 1.371 175.962 174.600 -0.015 0.000 1.207 2 S CA -0.821 57.374 58.200 -0.009 0.000 1.002 2 S CB 1.787 64.984 63.200 -0.005 0.000 0.998 2 S HN 0.818 nan 8.310 nan 0.000 0.542 3 K N 1.090 121.482 120.400 -0.014 0.000 2.009 3 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 3 K C 2.000 178.581 176.600 -0.032 0.000 1.049 3 K CA 1.516 57.791 56.287 -0.021 0.000 0.929 3 K CB -0.354 32.139 32.500 -0.012 0.000 0.714 3 K HN 0.644 nan 8.250 nan 0.000 0.440 4 K N 0.567 120.957 120.400 -0.016 0.000 2.044 4 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 4 K C 2.125 178.705 176.600 -0.034 0.000 1.049 4 K CA 1.779 58.058 56.287 -0.013 0.000 0.927 4 K CB -0.169 32.340 32.500 0.015 0.000 0.713 4 K HN -0.020 nan 8.250 nan 0.000 0.443 5 K N 1.383 121.769 120.400 -0.023 0.000 2.281 5 K HA -0.119 4.200 4.320 -0.000 0.000 0.203 5 K C 1.395 177.969 176.600 -0.043 0.000 1.046 5 K CA 1.346 57.618 56.287 -0.024 0.000 0.938 5 K CB 0.034 32.525 32.500 -0.014 0.000 0.737 5 K HN 0.072 nan 8.250 nan 0.000 0.458 6 R N -0.553 119.911 120.500 -0.060 0.000 2.334 6 R HA 0.114 4.454 4.340 -0.000 0.000 0.216 6 R C 1.194 177.420 176.300 -0.124 0.000 0.905 6 R CA -0.049 56.009 56.100 -0.071 0.000 1.064 6 R CB 0.340 30.608 30.300 -0.053 0.000 1.046 6 R HN 0.160 nan 8.270 nan 0.000 0.508 7 Q N 0.562 120.237 119.800 -0.209 0.000 2.297 7 Q HA 0.010 4.350 4.340 -0.000 0.000 0.204 7 Q C 0.393 176.176 176.000 -0.361 0.000 0.962 7 Q CA 0.736 56.277 55.803 -0.436 0.000 0.879 7 Q CB 0.097 28.280 28.738 -0.925 0.000 0.947 7 Q HN 0.075 nan 8.270 nan 0.000 0.462 8 R N 0.648 121.051 120.500 -0.163 0.000 2.446 8 R HA 0.131 4.471 4.340 -0.000 0.000 0.314 8 R C 0.917 177.200 176.300 -0.029 0.000 1.003 8 R CA 1.027 57.104 56.100 -0.038 0.000 1.018 8 R CB -0.272 30.027 30.300 -0.002 0.000 0.945 8 R HN 0.485 nan 8.270 nan 0.000 0.419 9 G N 1.193 109.997 108.800 0.006 0.000 2.253 9 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.209 9 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.209 9 G C 0.758 175.661 174.900 0.004 0.000 0.997 9 G CA 0.298 45.401 45.100 0.005 0.000 0.640 9 G HN 0.580 nan 8.290 nan 0.000 0.496 10 S N 0.387 116.081 115.700 -0.010 0.000 2.562 10 S HA 0.221 4.691 4.470 -0.000 0.000 0.221 10 S C 1.608 176.244 174.600 0.059 0.000 0.975 10 S CA 1.388 59.588 58.200 0.001 0.000 0.918 10 S CB 0.191 63.361 63.200 -0.051 0.000 0.772 10 S HN 1.499 nan 8.310 nan 0.000 0.531 11 R N 0.325 120.887 120.500 0.103 0.000 1.247 11 R HA -0.287 4.053 4.340 -0.000 0.000 0.031 11 R C 1.268 177.666 176.300 0.164 0.000 0.958 11 R CA 2.665 58.831 56.100 0.110 0.000 1.979 11 R CB -2.643 27.684 30.300 0.045 0.000 0.185 11 R HN 0.671 nan 8.270 nan 0.000 0.728 12 T N -2.488 112.155 114.554 0.149 0.000 3.086 12 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 12 T C 0.401 175.230 174.700 0.215 0.000 1.074 12 T CA 0.563 62.749 62.100 0.144 0.000 0.988 12 T CB -0.298 68.629 68.868 0.098 0.000 0.988 12 T HN 0.616 nan 8.240 nan 0.000 0.530 13 H N 1.263 120.344 119.070 0.018 0.000 2.594 13 H HA -0.223 4.333 4.556 -0.000 0.000 0.316 13 H C 1.576 176.917 175.328 0.021 0.000 1.107 13 H CA 0.487 56.545 56.048 0.017 0.000 1.133 13 H CB -1.608 28.165 29.762 0.017 0.000 1.459 13 H HN 0.816 nan 8.280 nan 0.000 0.411 14 G N -1.314 107.544 108.800 0.097 0.000 2.184 14 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 14 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 14 G C 1.209 176.155 174.900 0.075 0.000 0.975 14 G CA 0.486 45.627 45.100 0.067 0.000 0.642 14 G HN 0.817 nan 8.290 nan 0.000 0.536 15 G N -0.221 108.632 108.800 0.088 0.000 2.920 15 G HA2 0.525 4.485 3.960 -0.000 0.000 0.208 15 G HA3 0.525 4.485 3.960 -0.000 0.000 0.208 15 G C 1.585 176.524 174.900 0.064 0.000 1.159 15 G CA 1.525 46.672 45.100 0.080 0.000 0.784 15 G HN 2.081 nan 8.290 nan 0.000 0.535 16 G N -0.192 108.643 108.800 0.059 0.000 2.488 16 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.237 16 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.237 16 G C 0.439 175.369 174.900 0.050 0.000 1.209 16 G CA 0.226 45.356 45.100 0.050 0.000 0.929 16 G HN 1.198 nan 8.290 nan 0.000 0.578 17 S N 0.711 116.437 115.700 0.043 0.000 2.558 17 S HA 0.177 4.647 4.470 -0.000 0.000 0.291 17 S C 1.727 176.361 174.600 0.057 0.000 1.306 17 S CA 0.975 59.212 58.200 0.061 0.000 1.056 17 S CB 0.307 63.529 63.200 0.036 0.000 0.836 17 S HN 1.726 nan 8.310 nan 0.000 0.504 18 H N 3.851 122.907 119.070 -0.023 0.000 2.567 18 H HA 0.147 4.703 4.556 -0.000 0.000 0.276 18 H C 0.921 176.215 175.328 -0.057 0.000 1.016 18 H CA 1.007 57.034 56.048 -0.035 0.000 1.186 18 H CB -0.072 29.677 29.762 -0.023 0.000 1.351 18 H HN 0.674 nan 8.280 nan 0.000 0.605 19 K N 0.126 120.270 120.400 -0.428 0.000 2.426 19 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 19 K C 1.207 177.632 176.600 -0.291 0.000 1.028 19 K CA -0.006 56.021 56.287 -0.434 0.000 1.047 19 K CB 0.421 32.760 32.500 -0.268 0.000 0.821 19 K HN 0.248 nan 8.250 nan 0.000 0.513 20 N N 1.458 119.994 118.700 -0.274 0.000 2.124 20 N HA -0.060 4.680 4.740 -0.000 0.000 0.189 20 N C 0.381 175.455 175.510 -0.728 0.000 1.050 20 N CA 0.916 53.696 53.050 -0.449 0.000 0.848 20 N CB -0.101 38.191 38.487 -0.326 0.000 1.027 20 N HN 0.007 nan 8.380 nan 0.000 0.435 21 R N 2.034 122.253 120.500 -0.468 0.000 3.152 21 R HA 0.110 4.450 4.340 -0.000 0.000 0.209 21 R C 0.672 176.864 176.300 -0.181 0.000 1.649 21 R CA 0.254 56.173 56.100 -0.302 0.000 1.185 21 R CB 0.216 30.453 30.300 -0.105 0.000 1.258 21 R HN 0.244 nan 8.270 nan 0.000 0.656 22 R N -0.162 120.232 120.500 -0.178 0.000 2.328 22 R HA 0.369 4.709 4.340 -0.000 0.000 0.114 22 R C 1.112 177.399 176.300 -0.021 0.000 1.543 22 R CA -0.339 55.707 56.100 -0.091 0.000 1.352 22 R CB -0.115 30.124 30.300 -0.102 0.000 1.142 22 R HN 0.436 nan 8.270 nan 0.000 0.443 23 G N -0.581 108.218 108.800 -0.002 0.000 2.574 23 G HA2 0.327 4.287 3.960 -0.000 0.000 0.248 23 G HA3 0.327 4.287 3.960 -0.000 0.000 0.248 23 G C 0.568 175.502 174.900 0.058 0.000 1.422 23 G CA 0.193 45.307 45.100 0.023 0.000 1.051 23 G HN 0.488 nan 8.290 nan 0.000 0.560 24 A N -0.932 121.917 122.820 0.048 0.000 2.178 24 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 24 A C 2.414 180.039 177.584 0.069 0.000 1.157 24 A CA 1.985 54.057 52.037 0.058 0.000 0.689 24 A CB -0.836 18.190 19.000 0.043 0.000 0.787 24 A HN 0.952 nan 8.150 nan 0.000 0.465 25 G N -1.378 107.460 108.800 0.064 0.000 2.432 25 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 25 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 25 G C 1.394 176.357 174.900 0.104 0.000 1.135 25 G CA 1.206 46.342 45.100 0.059 0.000 0.767 25 G HN 0.724 nan 8.290 nan 0.000 0.550 26 H N 0.542 119.614 119.070 0.003 0.000 2.559 26 H HA 0.174 4.730 4.556 -0.000 0.000 0.273 26 H C 2.137 177.479 175.328 0.023 0.000 1.000 26 H CA 0.635 56.687 56.048 0.006 0.000 1.195 26 H CB 0.131 29.892 29.762 -0.002 0.000 1.368 26 H HN 0.314 nan 8.280 nan 0.000 0.592 27 R N -1.278 119.239 120.500 0.029 0.000 2.508 27 R HA 0.235 4.575 4.340 -0.000 0.000 0.300 27 R C 0.765 177.098 176.300 0.056 0.000 0.970 27 R CA 0.389 56.483 56.100 -0.010 0.000 1.102 27 R CB 0.776 31.086 30.300 0.016 0.000 1.246 27 R HN 0.298 nan 8.270 nan 0.000 0.539 28 G N 1.343 110.194 108.800 0.085 0.000 2.221 28 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.265 28 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.265 28 G C 0.393 175.434 174.900 0.235 0.000 1.041 28 G CA 0.225 45.433 45.100 0.179 0.000 0.807 28 G HN 0.764 nan 8.290 nan 0.000 0.502 29 G N -1.918 106.957 108.800 0.124 0.000 2.629 29 G HA2 0.276 4.236 3.960 -0.000 0.000 0.686 29 G HA3 0.276 4.236 3.960 -0.000 0.000 0.686 29 G C -0.353 174.591 174.900 0.073 0.000 1.232 29 G CA 0.112 45.274 45.100 0.104 0.000 0.803 29 G HN 0.991 nan 8.290 nan 0.000 0.638 30 R N 0.782 121.314 120.500 0.053 0.000 2.537 30 R HA 0.512 4.852 4.340 -0.000 0.000 0.280 30 R C 1.764 178.085 176.300 0.035 0.000 1.058 30 R CA 2.336 58.459 56.100 0.039 0.000 1.057 30 R CB 0.392 30.710 30.300 0.031 0.000 0.973 30 R HN 2.470 nan 8.270 nan 0.000 0.438 31 G N 2.965 111.785 108.800 0.032 0.000 2.634 31 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.309 31 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.309 31 G C -0.050 174.874 174.900 0.041 0.000 1.265 31 G CA 0.508 45.627 45.100 0.032 0.000 0.998 31 G HN 0.688 nan 8.290 nan 0.000 0.551 32 D N 2.431 122.854 120.400 0.038 0.000 2.400 32 D HA 0.461 5.101 4.640 -0.000 0.000 0.243 32 D C 1.247 177.525 176.300 -0.037 0.000 1.184 32 D CA 0.851 54.874 54.000 0.037 0.000 0.853 32 D CB -0.501 40.328 40.800 0.048 0.000 0.944 32 D HN 0.825 nan 8.370 nan 0.000 0.501 33 A N -0.424 122.389 122.820 -0.012 0.000 2.511 33 A HA 0.431 4.751 4.320 -0.000 0.000 0.242 33 A C 1.601 179.111 177.584 -0.123 0.000 1.069 33 A CA 0.630 52.656 52.037 -0.019 0.000 0.763 33 A CB 0.179 19.211 19.000 0.053 0.000 1.001 33 A HN 0.391 nan 8.150 nan 0.000 0.498 34 G N 2.158 110.842 108.800 -0.192 0.000 2.159 34 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 34 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 34 G C 0.806 175.447 174.900 -0.432 0.000 0.977 34 G CA 0.855 45.658 45.100 -0.494 0.000 0.652 34 G HN 1.523 nan 8.290 nan 0.000 0.531 35 R N 0.989 121.238 120.500 -0.418 0.000 2.355 35 R HA 0.087 4.427 4.340 -0.000 0.000 0.219 35 R C 1.489 177.577 176.300 -0.353 0.000 1.107 35 R CA 2.058 57.731 56.100 -0.712 0.000 1.021 35 R CB -0.312 29.429 30.300 -0.932 0.000 0.852 35 R HN 0.491 nan 8.270 nan 0.000 0.475 36 D N -1.782 118.501 120.400 -0.196 0.000 2.500 36 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 36 D C 0.582 176.841 176.300 -0.068 0.000 1.140 36 D CA -0.178 53.765 54.000 -0.095 0.000 0.830 36 D CB 0.298 41.043 40.800 -0.091 0.000 1.055 36 D HN -0.007 nan 8.370 nan 0.000 0.512 37 K N 0.570 120.932 120.400 -0.063 0.000 4.643 37 K HA 0.128 4.448 4.320 -0.000 0.000 0.226 37 K C 1.945 178.622 176.600 0.128 0.000 1.147 37 K CA 0.157 56.458 56.287 0.022 0.000 1.941 37 K CB -0.819 31.749 32.500 0.113 0.000 2.803 37 K HN 0.107 nan 8.250 nan 0.000 0.590 38 H N 1.384 120.516 119.070 0.103 0.000 2.491 38 H HA 0.095 4.651 4.556 -0.000 0.000 0.290 38 H C -0.148 175.274 175.328 0.156 0.000 1.050 38 H CA 0.912 57.042 56.048 0.137 0.000 1.309 38 H CB 0.138 29.952 29.762 0.088 0.000 1.392 38 H HN 0.343 nan 8.280 nan 0.000 0.554 39 E N 0.794 120.892 120.200 -0.170 0.000 2.989 39 E HA 0.111 4.461 4.350 -0.000 0.000 0.207 39 E C 0.368 176.933 176.600 -0.059 0.000 0.989 39 E CA -0.466 55.896 56.400 -0.063 0.000 1.186 39 E CB -0.056 29.597 29.700 -0.077 0.000 1.141 39 E HN 0.459 nan 8.360 nan 0.000 0.454 40 F N -0.015 119.814 119.950 -0.202 0.000 2.234 40 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 40 F C 1.073 176.867 175.800 -0.011 0.000 1.087 40 F CA 0.269 58.163 58.000 -0.176 0.000 1.340 40 F CB -0.550 38.303 39.000 -0.245 0.000 1.031 40 F HN 0.017 nan 8.300 nan 0.000 0.500 41 H N 2.754 121.275 119.070 -0.915 0.000 3.167 41 H HA -0.056 4.500 4.556 -0.000 0.000 0.306 41 H C 0.380 175.590 175.328 -0.198 0.000 0.965 41 H CA 0.906 56.568 56.048 -0.644 0.000 1.408 41 H CB -0.492 28.920 29.762 -0.584 0.000 1.406 41 H HN 0.522 nan 8.280 nan 0.000 0.576 42 N N 1.263 119.950 118.700 -0.022 0.000 2.754 42 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 42 N C -1.027 174.396 175.510 -0.144 0.000 1.093 42 N CA 0.264 53.276 53.050 -0.063 0.000 0.699 42 N CB -1.092 37.331 38.487 -0.106 0.000 1.016 42 N HN 0.640 nan 8.380 nan 0.000 0.552 43 H N 0.014 119.079 119.070 -0.009 0.000 2.637 43 H HA 0.325 4.881 4.556 -0.000 0.000 0.363 43 H C -0.309 175.031 175.328 0.019 0.000 1.131 43 H CA -0.642 55.407 56.048 0.001 0.000 1.183 43 H CB 1.141 30.905 29.762 0.004 0.000 1.637 43 H HN 0.092 nan 8.280 nan 0.000 0.531 44 E N 4.121 124.395 120.200 0.125 0.000 2.398 44 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 44 E C -1.906 174.750 176.600 0.093 0.000 1.046 44 E CA -1.636 54.814 56.400 0.083 0.000 0.908 44 E CB 0.394 30.124 29.700 0.051 0.000 0.963 44 E HN 0.442 nan 8.360 nan 0.000 0.431 45 P HA -0.057 nan 4.420 nan 0.000 0.269 45 P C -0.331 176.990 177.300 0.034 0.000 1.217 45 P CA 0.242 63.374 63.100 0.054 0.000 0.783 45 P CB 0.584 32.308 31.700 0.041 0.000 0.898 46 L N 0.569 121.802 121.223 0.016 0.000 2.464 46 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 46 L C 1.276 178.151 176.870 0.007 0.000 1.199 46 L CA 0.572 55.415 54.840 0.005 0.000 0.818 46 L CB -0.220 41.833 42.059 -0.011 0.000 1.102 46 L HN 0.828 nan 8.230 nan 0.000 0.473 47 G N 1.088 109.892 108.800 0.007 0.000 2.340 47 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.527 47 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.527 47 G C -1.609 173.299 174.900 0.014 0.000 1.381 47 G CA -0.948 44.157 45.100 0.009 0.000 1.001 47 G HN 0.456 nan 8.290 nan 0.000 0.626 48 K N -0.441 119.968 120.400 0.016 0.000 2.156 48 K HA 0.789 5.109 4.320 -0.000 0.000 0.250 48 K C -0.458 176.159 176.600 0.029 0.000 0.955 48 K CA -0.663 55.638 56.287 0.023 0.000 0.855 48 K CB 1.934 34.449 32.500 0.024 0.000 1.101 48 K HN 0.623 nan 8.250 nan 0.000 0.434 49 S N 0.717 116.439 115.700 0.037 0.000 2.603 49 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 49 S C -0.413 174.227 174.600 0.067 0.000 1.168 49 S CA 0.288 58.515 58.200 0.045 0.000 0.963 49 S CB 0.938 64.158 63.200 0.034 0.000 1.078 49 S HN 0.977 nan 8.310 nan 0.000 0.477 50 G N 3.421 112.283 108.800 0.103 0.000 2.645 50 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.246 50 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.246 50 G C -0.554 174.508 174.900 0.269 0.000 1.322 50 G CA 0.400 45.612 45.100 0.187 0.000 0.898 50 G HN 1.935 nan 8.290 nan 0.000 0.573 51 F N -2.262 117.689 119.950 0.002 0.000 2.715 51 F HA 0.896 5.423 4.527 -0.000 0.000 0.318 51 F C -0.638 175.163 175.800 0.001 0.000 1.141 51 F CA -1.445 56.556 58.000 0.001 0.000 0.950 51 F CB 1.480 40.481 39.000 0.002 0.000 1.374 51 F HN 0.589 nan 8.300 nan 0.000 0.477 52 K N 1.577 121.825 120.400 -0.253 0.000 2.378 52 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 52 K C -1.169 175.306 176.600 -0.209 0.000 0.931 52 K CA -0.984 55.094 56.287 -0.348 0.000 0.794 52 K CB 2.710 35.126 32.500 -0.139 0.000 1.181 52 K HN 0.603 nan 8.250 nan 0.000 0.425 53 R N 2.241 122.593 120.500 -0.246 0.000 2.459 53 R HA 0.266 4.606 4.340 -0.000 0.000 0.281 53 R C -2.188 174.096 176.300 -0.026 0.000 1.050 53 R CA -1.851 54.223 56.100 -0.043 0.000 1.055 53 R CB 0.281 30.559 30.300 -0.035 0.000 1.045 53 R HN 0.413 nan 8.270 nan 0.000 0.495 54 P HA -0.106 nan 4.420 nan 0.000 0.264 54 P C -0.230 177.065 177.300 -0.009 0.000 1.183 54 P CA 0.365 63.468 63.100 0.006 0.000 0.763 54 P CB 0.625 32.337 31.700 0.020 0.000 0.807 55 Q N 2.403 122.194 119.800 -0.015 0.000 2.217 55 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 55 Q C 1.482 177.472 176.000 -0.016 0.000 0.988 55 Q CA 1.896 57.686 55.803 -0.021 0.000 0.878 55 Q CB -0.330 28.396 28.738 -0.019 0.000 0.909 55 Q HN 0.632 nan 8.270 nan 0.000 0.424 56 K N -0.492 119.904 120.400 -0.007 0.000 2.469 56 K HA 0.141 4.461 4.320 -0.000 0.000 0.201 56 K C 0.654 177.256 176.600 0.002 0.000 1.028 56 K CA 0.155 56.440 56.287 -0.004 0.000 1.170 56 K CB 0.731 33.230 32.500 -0.000 0.000 0.874 56 K HN -0.068 nan 8.250 nan 0.000 0.507 57 V N 0.796 120.712 119.914 0.002 0.000 3.380 57 V HA 0.085 4.205 4.120 -0.000 0.000 0.307 57 V C -0.057 176.041 176.094 0.006 0.000 1.434 57 V CA -0.229 62.078 62.300 0.011 0.000 1.075 57 V CB 0.079 31.915 31.823 0.021 0.000 0.954 57 V HN 0.316 nan 8.190 nan 0.000 0.444 58 Q N 0.866 120.661 119.800 -0.008 0.000 2.230 58 Q HA 0.517 4.857 4.340 -0.000 0.000 0.253 58 Q C -0.575 175.411 176.000 -0.024 0.000 0.919 58 Q CA -0.134 55.657 55.803 -0.019 0.000 0.908 58 Q CB 2.006 30.723 28.738 -0.037 0.000 1.245 58 Q HN 0.475 nan 8.270 nan 0.000 0.437 59 E N 1.552 121.735 120.200 -0.028 0.000 2.171 59 E HA 0.190 4.540 4.350 -0.000 0.000 0.271 59 E C -1.146 175.380 176.600 -0.124 0.000 0.916 59 E CA -0.436 55.932 56.400 -0.054 0.000 0.774 59 E CB 1.814 31.515 29.700 0.003 0.000 1.128 59 E HN 0.394 nan 8.360 nan 0.000 0.403 60 E N 2.415 122.509 120.200 -0.176 0.000 2.102 60 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 60 E C -1.271 175.113 176.600 -0.360 0.000 0.894 60 E CA -0.641 55.634 56.400 -0.208 0.000 0.746 60 E CB 0.935 30.552 29.700 -0.138 0.000 1.129 60 E HN 0.568 nan 8.360 nan 0.000 0.416 61 A N 3.380 125.921 122.820 -0.465 0.000 2.401 61 A HA 0.553 4.873 4.320 -0.000 0.000 0.259 61 A C 0.011 177.409 177.584 -0.310 0.000 1.103 61 A CA -0.085 51.554 52.037 -0.662 0.000 0.789 61 A CB 0.802 19.435 19.000 -0.611 0.000 1.035 61 A HN 0.662 nan 8.150 nan 0.000 0.491 62 A N 3.171 125.844 122.820 -0.245 0.000 2.316 62 A HA 0.581 4.901 4.320 -0.000 0.000 0.311 62 A C 0.737 178.275 177.584 -0.077 0.000 1.339 62 A CA 0.203 52.166 52.037 -0.122 0.000 0.960 62 A CB -0.509 18.438 19.000 -0.089 0.000 1.152 62 A HN 1.302 nan 8.150 nan 0.000 0.547 63 T N 0.139 114.655 114.554 -0.064 0.000 2.936 63 T HA 0.785 5.135 4.350 -0.000 0.000 0.282 63 T C -0.172 174.507 174.700 -0.036 0.000 1.003 63 T CA -0.734 61.341 62.100 -0.042 0.000 1.005 63 T CB 1.252 70.102 68.868 -0.032 0.000 1.097 63 T HN 0.964 nan 8.240 nan 0.000 0.532 64 I N 0.108 120.660 120.570 -0.030 0.000 2.752 64 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 64 I C -1.816 174.295 176.117 -0.010 0.000 1.507 64 I CA -0.772 60.516 61.300 -0.021 0.000 1.038 64 I CB 2.087 40.073 38.000 -0.023 0.000 1.390 64 I HN 0.697 nan 8.210 nan 0.000 0.435 65 D N 5.757 126.156 120.400 -0.002 0.000 2.225 65 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 65 D C 1.348 177.659 176.300 0.018 0.000 1.052 65 D CA -0.151 53.855 54.000 0.010 0.000 0.909 65 D CB 2.441 43.246 40.800 0.008 0.000 1.186 65 D HN 0.473 nan 8.370 nan 0.000 0.431 66 V N 1.863 121.798 119.914 0.033 0.000 2.380 66 V HA -0.287 3.832 4.120 -0.000 0.000 0.251 66 V C 2.312 178.422 176.094 0.026 0.000 1.063 66 V CA 1.851 64.176 62.300 0.042 0.000 1.055 66 V CB -0.729 31.127 31.823 0.055 0.000 0.657 66 V HN 0.618 nan 8.190 nan 0.000 0.455 67 R N 0.786 121.296 120.500 0.018 0.000 2.113 67 R HA -0.285 4.055 4.340 -0.000 0.000 0.244 67 R C 2.451 178.755 176.300 0.006 0.000 1.142 67 R CA 2.446 58.552 56.100 0.010 0.000 0.953 67 R CB -0.544 29.760 30.300 0.006 0.000 0.860 67 R HN 0.766 nan 8.270 nan 0.000 0.438 68 E N 0.224 120.425 120.200 0.003 0.000 2.047 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 68 E C 2.090 178.684 176.600 -0.010 0.000 0.987 68 E CA 1.559 57.956 56.400 -0.005 0.000 0.799 68 E CB -0.079 29.617 29.700 -0.007 0.000 0.752 68 E HN 0.471 nan 8.360 nan 0.000 0.449 69 I N 0.958 121.525 120.570 -0.005 0.000 2.099 69 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 69 I C 2.378 178.475 176.117 -0.034 0.000 1.066 69 I CA 1.734 63.025 61.300 -0.015 0.000 1.324 69 I CB -0.422 37.582 38.000 0.007 0.000 1.037 69 I HN 0.162 nan 8.210 nan 0.000 0.401 70 D N 0.920 121.319 120.400 -0.001 0.000 2.133 70 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 70 D C 2.011 178.330 176.300 0.031 0.000 0.997 70 D CA 1.401 55.422 54.000 0.035 0.000 0.840 70 D CB 0.010 40.853 40.800 0.072 0.000 0.947 70 D HN 0.318 nan 8.370 nan 0.000 0.452 71 E N -0.774 119.433 120.200 0.011 0.000 2.401 71 E HA -0.082 4.268 4.350 -0.000 0.000 0.199 71 E C 0.420 177.005 176.600 -0.025 0.000 1.023 71 E CA 0.487 56.892 56.400 0.008 0.000 0.859 71 E CB 0.032 29.733 29.700 0.001 0.000 0.780 71 E HN 0.394 nan 8.360 nan 0.000 0.523 72 N N 0.183 118.845 118.700 -0.064 0.000 2.365 72 N HA 0.016 4.756 4.740 -0.000 0.000 0.257 72 N C 1.375 176.784 175.510 -0.168 0.000 1.287 72 N CA 0.198 53.195 53.050 -0.089 0.000 0.882 72 N CB 1.230 39.683 38.487 -0.056 0.000 1.250 72 N HN 0.020 nan 8.380 nan 0.000 0.507 73 V N -0.420 119.308 119.914 -0.310 0.000 2.237 73 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 73 V C 2.693 178.491 176.094 -0.495 0.000 1.046 73 V CA 2.382 64.336 62.300 -0.578 0.000 1.007 73 V CB -1.784 29.314 31.823 -1.207 0.000 0.638 73 V HN 0.307 nan 8.190 nan 0.000 0.445 74 T N 0.373 114.668 114.554 -0.431 0.000 2.699 74 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 74 T C 1.935 176.607 174.700 -0.047 0.000 1.036 74 T CA 2.231 64.253 62.100 -0.130 0.000 1.147 74 T CB -1.006 67.825 68.868 -0.061 0.000 0.862 74 T HN 0.519 nan 8.240 nan 0.000 0.446 75 L N 0.180 121.359 121.223 -0.072 0.000 2.265 75 L HA 0.165 4.505 4.340 -0.000 0.000 0.215 75 L C 1.828 178.683 176.870 -0.025 0.000 1.117 75 L CA 0.773 55.592 54.840 -0.035 0.000 0.782 75 L CB -0.806 41.230 42.059 -0.038 0.000 0.914 75 L HN 0.269 nan 8.230 nan 0.000 0.441 76 L N 0.823 122.022 121.223 -0.041 0.000 2.955 76 L HA 0.163 4.503 4.340 -0.000 0.000 0.238 76 L C 2.080 178.965 176.870 0.026 0.000 1.359 76 L CA -0.463 54.368 54.840 -0.014 0.000 1.214 76 L CB -0.238 41.803 42.059 -0.030 0.000 1.600 76 L HN 0.135 nan 8.230 nan 0.000 0.442 77 A N 0.726 123.566 122.820 0.033 0.000 2.042 77 A HA -0.210 4.109 4.320 -0.000 0.000 0.222 77 A C 1.969 179.581 177.584 0.046 0.000 1.167 77 A CA 1.737 53.806 52.037 0.053 0.000 0.649 77 A CB -0.197 18.825 19.000 0.037 0.000 0.809 77 A HN 0.536 nan 8.150 nan 0.000 0.457 78 A N -0.310 122.529 122.820 0.032 0.000 2.840 78 A HA 0.416 4.736 4.320 -0.000 0.000 0.269 78 A C -0.354 177.250 177.584 0.033 0.000 1.439 78 A CA -0.066 51.987 52.037 0.027 0.000 1.083 78 A CB -0.223 18.787 19.000 0.017 0.000 1.019 78 A HN 0.338 nan 8.150 nan 0.000 0.607 79 D N 0.268 120.698 120.400 0.050 0.000 2.804 79 D HA 0.130 4.770 4.640 -0.000 0.000 0.209 79 D C -1.530 174.824 176.300 0.089 0.000 1.314 79 D CA -0.427 53.609 54.000 0.060 0.000 0.894 79 D CB 1.083 41.916 40.800 0.056 0.000 1.615 79 D HN 0.174 nan 8.370 nan 0.000 0.571 80 D N 0.521 120.959 120.400 0.063 0.000 3.794 80 D HA -0.081 4.559 4.640 -0.000 0.000 0.141 80 D C -0.357 175.978 176.300 0.058 0.000 0.967 80 D CA 1.181 55.211 54.000 0.050 0.000 0.585 80 D CB 0.551 41.377 40.800 0.043 0.000 1.063 80 D HN -0.055 nan 8.370 nan 0.000 0.520 81 V N 1.166 121.061 119.914 -0.031 0.000 2.656 81 V HA 0.871 4.991 4.120 -0.000 0.000 0.307 81 V C 0.506 176.500 176.094 -0.166 0.000 1.051 81 V CA -0.264 61.924 62.300 -0.187 0.000 0.893 81 V CB 1.627 33.296 31.823 -0.256 0.000 0.999 81 V HN 0.781 nan 8.190 nan 0.000 0.426 82 A N 2.674 125.367 122.820 -0.210 0.000 4.208 82 A HA 0.931 5.251 4.320 -0.000 0.000 0.243 82 A C 0.321 177.824 177.584 -0.135 0.000 0.946 82 A CA 0.276 52.236 52.037 -0.128 0.000 0.652 82 A CB -0.146 18.816 19.000 -0.064 0.000 1.617 82 A HN 1.147 nan 8.150 nan 0.000 0.824 90 R N 1.841 122.460 120.500 0.198 0.000 2.473 90 R HA 0.789 5.128 4.340 -0.000 0.000 0.303 90 R C -2.407 173.961 176.300 0.114 0.000 1.002 90 R CA -0.532 55.642 56.100 0.122 0.000 0.884 90 R CB 2.062 32.404 30.300 0.070 0.000 1.173 90 R HN 0.667 nan 8.270 nan 0.000 0.464 91 V N 3.868 123.844 119.914 0.103 0.000 2.656 91 V HA 0.321 4.441 4.120 -0.000 0.000 0.307 91 V C -1.091 175.048 176.094 0.075 0.000 1.051 91 V CA -0.738 61.609 62.300 0.079 0.000 0.893 91 V CB 1.977 33.837 31.823 0.061 0.000 0.999 91 V HN 0.788 nan 8.190 nan 0.000 0.426 92 D N 5.048 125.484 120.400 0.059 0.000 2.393 92 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 92 D C 1.172 177.496 176.300 0.040 0.000 1.192 92 D CA 0.000 54.034 54.000 0.056 0.000 0.882 92 D CB 1.779 42.605 40.800 0.044 0.000 1.038 92 D HN 0.401 nan 8.370 nan 0.000 0.499 93 V N 5.516 125.454 119.914 0.041 0.000 2.317 93 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 93 V C 2.495 178.589 176.094 0.000 0.000 1.065 93 V CA 1.789 64.096 62.300 0.012 0.000 1.049 93 V CB -0.549 31.262 31.823 -0.020 0.000 0.651 93 V HN 0.595 nan 8.190 nan 0.000 0.450 94 R N 0.082 120.584 120.500 0.003 0.000 2.211 94 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 94 R C 1.743 178.046 176.300 0.005 0.000 1.144 94 R CA 1.628 57.730 56.100 0.003 0.000 0.992 94 R CB -0.351 29.956 30.300 0.012 0.000 0.869 94 R HN 0.630 nan 8.270 nan 0.000 0.462 95 D N -0.715 119.690 120.400 0.009 0.000 2.350 95 D HA -0.003 4.637 4.640 -0.000 0.000 0.213 95 D C 1.506 177.809 176.300 0.004 0.000 1.031 95 D CA 0.532 54.537 54.000 0.008 0.000 0.861 95 D CB 0.576 41.385 40.800 0.014 0.000 0.926 95 D HN 0.069 nan 8.370 nan 0.000 0.520 96 V N 0.560 120.475 119.914 0.002 0.000 2.403 96 V HA -0.024 4.096 4.120 -0.000 0.000 0.239 96 V C 1.238 177.326 176.094 -0.009 0.000 1.041 96 V CA 0.333 62.631 62.300 -0.003 0.000 1.051 96 V CB -0.021 31.800 31.823 -0.003 0.000 0.704 96 V HN -0.101 nan 8.190 nan 0.000 0.472 97 V N 2.157 122.063 119.914 -0.013 0.000 2.617 97 V HA -0.016 4.104 4.120 -0.000 0.000 0.304 97 V C 0.441 176.524 176.094 -0.018 0.000 1.040 97 V CA 0.213 62.502 62.300 -0.018 0.000 1.149 97 V CB -0.303 31.505 31.823 -0.025 0.000 0.914 97 V HN 0.517 nan 8.190 nan 0.000 0.487 98 E N 3.228 123.416 120.200 -0.019 0.000 2.349 98 E HA 0.344 4.694 4.350 -0.000 0.000 0.262 98 E C 0.439 177.024 176.600 -0.025 0.000 1.088 98 E CA -0.281 56.107 56.400 -0.019 0.000 0.899 98 E CB 0.401 30.090 29.700 -0.018 0.000 1.044 98 E HN 0.772 nan 8.360 nan 0.000 0.420 99 E N -0.888 119.297 120.200 -0.025 0.000 3.286 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.292 99 E C 0.268 176.847 176.600 -0.036 0.000 0.928 99 E CA 0.538 56.919 56.400 -0.031 0.000 0.982 99 E CB -1.570 28.108 29.700 -0.038 0.000 1.500 99 E HN 0.522 nan 8.360 nan 0.000 0.441 100 A N 0.137 122.941 122.820 -0.028 0.000 2.261 100 A HA -0.047 4.273 4.320 -0.000 0.000 0.208 100 A C 1.349 178.922 177.584 -0.019 0.000 1.223 100 A CA 0.821 52.843 52.037 -0.025 0.000 0.833 100 A CB 0.138 19.129 19.000 -0.016 0.000 0.830 100 A HN 0.297 nan 8.150 nan 0.000 0.483 101 D N -0.065 120.322 120.400 -0.021 0.000 2.725 101 D HA -0.071 4.569 4.640 -0.000 0.000 0.269 101 D C 0.423 176.711 176.300 -0.021 0.000 1.018 101 D CA 0.739 54.729 54.000 -0.015 0.000 0.956 101 D CB -0.321 40.471 40.800 -0.012 0.000 1.141 101 D HN 0.635 nan 8.370 nan 0.000 0.478 102 D N 1.416 121.799 120.400 -0.028 0.000 2.344 102 D HA 0.148 4.788 4.640 -0.000 0.000 0.242 102 D C 0.120 176.389 176.300 -0.051 0.000 1.159 102 D CA -0.058 53.922 54.000 -0.034 0.000 0.859 102 D CB 0.188 40.969 40.800 -0.032 0.000 0.925 102 D HN -0.057 nan 8.370 nan 0.000 0.510 103 A N 0.312 123.098 122.820 -0.057 0.000 2.337 103 A HA 0.200 4.520 4.320 -0.000 0.000 0.329 103 A C 0.721 178.254 177.584 -0.086 0.000 1.146 103 A CA -0.699 51.281 52.037 -0.096 0.000 0.800 103 A CB 1.561 20.498 19.000 -0.105 0.000 1.220 103 A HN -0.045 nan 8.150 nan 0.000 0.472 104 D N -0.045 120.269 120.400 -0.143 0.000 2.269 104 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 104 D C -0.408 175.928 176.300 0.060 0.000 0.963 104 D CA 1.798 55.759 54.000 -0.065 0.000 0.864 104 D CB 0.068 40.812 40.800 -0.093 0.000 0.936 104 D HN 0.602 nan 8.370 nan 0.000 0.505 105 Y N -3.743 116.539 120.300 -0.029 0.000 2.841 105 Y HA 0.343 4.893 4.550 -0.000 0.000 0.373 105 Y C -1.766 174.101 175.900 -0.056 0.000 1.170 105 Y CA -1.430 56.646 58.100 -0.039 0.000 1.196 105 Y CB 0.491 38.929 38.460 -0.037 0.000 1.433 105 Y HN -0.342 nan 8.280 nan 0.000 0.479 106 V N 2.681 122.731 119.914 0.226 0.000 2.427 106 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 106 V C -0.341 175.801 176.094 0.080 0.000 1.034 106 V CA -0.742 61.608 62.300 0.085 0.000 0.893 106 V CB 1.308 33.132 31.823 0.001 0.000 0.982 106 V HN 0.747 nan 8.190 nan 0.000 0.452 107 K N 3.599 124.017 120.400 0.031 0.000 2.378 107 K HA 0.698 5.018 4.320 -0.000 0.000 0.252 107 K C -1.568 174.946 176.600 -0.143 0.000 0.931 107 K CA -0.580 55.670 56.287 -0.061 0.000 0.794 107 K CB 2.260 34.827 32.500 0.111 0.000 1.181 107 K HN 0.461 nan 8.250 nan 0.000 0.425 108 V N 5.921 125.659 119.914 -0.293 0.000 2.407 108 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 108 V C -0.025 176.051 176.094 -0.031 0.000 1.037 108 V CA -0.669 61.534 62.300 -0.161 0.000 0.900 108 V CB 1.046 32.760 31.823 -0.182 0.000 0.983 108 V HN 0.688 nan 8.190 nan 0.000 0.459 109 L N 3.545 124.772 121.223 0.007 0.000 2.352 109 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 109 L C 1.062 177.963 176.870 0.050 0.000 1.034 109 L CA -0.509 54.350 54.840 0.033 0.000 0.806 109 L CB 1.460 43.530 42.059 0.018 0.000 1.244 109 L HN 0.718 nan 8.230 nan 0.000 0.447 110 G N 1.020 109.852 108.800 0.053 0.000 4.464 110 G HA2 0.513 4.473 3.960 -0.000 0.000 0.297 110 G HA3 0.513 4.473 3.960 -0.000 0.000 0.297 110 G C -0.109 174.810 174.900 0.032 0.000 1.342 110 G CA -0.099 45.031 45.100 0.051 0.000 1.335 110 G HN 0.613 nan 8.290 nan 0.000 0.609 111 A N 0.457 123.292 122.820 0.025 0.000 2.290 111 A HA 0.925 5.245 4.320 -0.000 0.000 0.310 111 A C 0.897 178.489 177.584 0.013 0.000 1.202 111 A CA 0.337 52.383 52.037 0.016 0.000 0.837 111 A CB 0.587 19.594 19.000 0.011 0.000 1.139 111 A HN 1.983 nan 8.150 nan 0.000 0.509 112 G N 1.495 110.300 108.800 0.009 0.000 2.582 112 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.222 112 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.222 112 G C -0.547 174.355 174.900 0.004 0.000 1.311 112 G CA -0.208 44.895 45.100 0.005 0.000 0.915 112 G HN 0.988 nan 8.290 nan 0.000 0.528 113 Q N -1.632 118.166 119.800 -0.002 0.000 2.195 113 Q HA 0.715 5.055 4.340 -0.000 0.000 0.250 113 Q C -0.519 175.476 176.000 -0.009 0.000 0.988 113 Q CA -0.926 54.871 55.803 -0.010 0.000 0.911 113 Q CB 2.485 31.209 28.738 -0.023 0.000 1.258 113 Q HN 0.712 nan 8.270 nan 0.000 0.475 114 V N 1.553 121.457 119.914 -0.018 0.000 2.462 114 V HA 0.306 4.426 4.120 -0.000 0.000 0.288 114 V C -0.127 175.925 176.094 -0.069 0.000 1.020 114 V CA -0.576 61.715 62.300 -0.015 0.000 0.857 114 V CB 1.204 33.039 31.823 0.019 0.000 1.013 114 V HN 0.708 nan 8.190 nan 0.000 0.431 115 R N 1.866 122.254 120.500 -0.186 0.000 2.359 115 R HA 0.330 4.670 4.340 -0.000 0.000 0.231 115 R C 0.121 176.135 176.300 -0.476 0.000 0.913 115 R CA 0.018 55.917 56.100 -0.335 0.000 1.075 115 R CB 0.256 30.301 30.300 -0.424 0.000 1.087 115 R HN 0.676 nan 8.270 nan 0.000 0.515 116 H N 0.579 119.666 119.070 0.029 0.000 2.855 116 H HA 0.210 4.766 4.556 -0.000 0.000 0.363 116 H C -0.539 174.842 175.328 0.088 0.000 1.185 116 H CA -0.987 55.107 56.048 0.076 0.000 1.174 116 H CB 1.289 31.087 29.762 0.060 0.000 1.857 116 H HN 0.085 nan 8.280 nan 0.000 0.565 117 E N 1.944 122.309 120.200 0.276 0.000 2.130 117 E HA 0.451 4.801 4.350 -0.000 0.000 0.284 117 E C -0.570 176.157 176.600 0.213 0.000 1.018 117 E CA -0.332 56.174 56.400 0.177 0.000 0.817 117 E CB 0.939 30.717 29.700 0.130 0.000 1.078 117 E HN 0.218 nan 8.360 nan 0.000 0.396 118 L N 2.589 123.903 121.223 0.151 0.000 2.362 118 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 118 L C -0.268 176.659 176.870 0.095 0.000 1.002 118 L CA -0.901 54.025 54.840 0.144 0.000 0.818 118 L CB 2.329 44.460 42.059 0.122 0.000 1.298 118 L HN 0.494 nan 8.230 nan 0.000 0.420 119 T N 4.067 118.680 114.554 0.099 0.000 2.893 119 T HA 0.514 4.864 4.350 -0.000 0.000 0.324 119 T C -0.233 174.520 174.700 0.089 0.000 1.082 119 T CA -0.318 61.822 62.100 0.066 0.000 0.983 119 T CB 0.246 69.148 68.868 0.056 0.000 1.005 119 T HN 0.248 nan 8.240 nan 0.000 0.475 120 L N 4.441 125.723 121.223 0.098 0.000 2.295 120 L HA 0.617 4.957 4.340 -0.000 0.000 0.285 120 L C -0.236 176.797 176.870 0.271 0.000 1.035 120 L CA -0.879 54.078 54.840 0.195 0.000 0.806 120 L CB 1.411 43.659 42.059 0.314 0.000 1.214 120 L HN 0.479 nan 8.230 nan 0.000 0.426 121 I N 3.085 123.807 120.570 0.253 0.000 2.389 121 I HA 0.708 4.878 4.170 -0.000 0.000 0.288 121 I C -0.054 176.186 176.117 0.205 0.000 0.999 121 I CA -0.161 61.291 61.300 0.252 0.000 1.129 121 I CB 1.736 39.814 38.000 0.130 0.000 1.288 121 I HN 0.726 nan 8.210 nan 0.000 0.444 122 A N 4.476 127.425 122.820 0.215 0.000 2.588 122 A HA 0.449 4.769 4.320 -0.000 0.000 0.290 122 A C -0.282 177.248 177.584 -0.089 0.000 1.136 122 A CA -0.573 51.398 52.037 -0.110 0.000 0.681 122 A CB 1.267 19.931 19.000 -0.560 0.000 1.282 122 A HN 0.620 nan 8.150 nan 0.000 0.421 123 D N -0.117 120.198 120.400 -0.142 0.000 2.323 123 D HA 0.142 4.782 4.640 -0.000 0.000 0.209 123 D C -0.429 175.752 176.300 -0.200 0.000 0.973 123 D CA 1.649 55.580 54.000 -0.114 0.000 0.874 123 D CB 0.417 41.175 40.800 -0.069 0.000 0.930 123 D HN 0.557 nan 8.370 nan 0.000 0.521 124 D N -1.710 118.489 120.400 -0.335 0.000 2.683 124 D HA 0.316 4.956 4.640 -0.000 0.000 0.246 124 D C -1.805 174.192 176.300 -0.505 0.000 1.238 124 D CA -0.558 53.295 54.000 -0.244 0.000 0.759 124 D CB 0.973 41.628 40.800 -0.241 0.000 1.349 124 D HN -0.294 nan 8.370 nan 0.000 0.426 125 F N 0.289 120.234 119.950 -0.008 0.000 2.626 125 F HA 0.572 5.099 4.527 -0.000 0.000 0.311 125 F C 0.326 176.131 175.800 0.009 0.000 1.088 125 F CA -0.813 57.192 58.000 0.009 0.000 0.949 125 F CB 2.062 41.066 39.000 0.005 0.000 1.322 125 F HN 0.252 nan 8.300 nan 0.000 0.461 126 S N -0.514 115.306 115.700 0.201 0.000 2.651 126 S HA 0.397 4.867 4.470 -0.000 0.000 0.291 126 S C 0.642 175.308 174.600 0.109 0.000 1.141 126 S CA -0.665 57.606 58.200 0.118 0.000 1.027 126 S CB 1.772 65.021 63.200 0.080 0.000 1.043 126 S HN 0.760 nan 8.310 nan 0.000 0.530 127 E N 1.679 121.920 120.200 0.069 0.000 2.048 127 E HA -0.186 4.164 4.350 -0.000 0.000 0.202 127 E C 2.150 178.777 176.600 0.045 0.000 1.021 127 E CA 1.584 58.012 56.400 0.047 0.000 0.825 127 E CB -0.891 28.828 29.700 0.032 0.000 0.756 127 E HN 0.918 nan 8.360 nan 0.000 0.454 128 G N 0.758 109.585 108.800 0.046 0.000 2.469 128 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 128 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 128 G C 1.629 176.561 174.900 0.053 0.000 1.136 128 G CA 1.178 46.302 45.100 0.041 0.000 0.759 128 G HN 0.388 nan 8.290 nan 0.000 0.562 129 A N 0.597 123.467 122.820 0.084 0.000 1.873 129 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 129 A C 2.459 180.099 177.584 0.093 0.000 1.186 129 A CA 1.653 53.761 52.037 0.118 0.000 0.616 129 A CB -0.372 18.749 19.000 0.203 0.000 0.823 129 A HN 0.365 nan 8.150 nan 0.000 0.442 130 R N -0.350 120.187 120.500 0.063 0.000 2.070 130 R HA -0.120 4.220 4.340 -0.000 0.000 0.233 130 R C 2.223 178.512 176.300 -0.018 0.000 1.137 130 R CA 1.626 57.709 56.100 -0.028 0.000 0.945 130 R CB -0.420 29.845 30.300 -0.059 0.000 0.845 130 R HN 0.668 nan 8.270 nan 0.000 0.430 131 E N 0.709 120.909 120.200 -0.000 0.000 2.070 131 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 131 E C 1.978 178.580 176.600 0.003 0.000 1.004 131 E CA 1.515 57.914 56.400 -0.001 0.000 0.805 131 E CB -0.025 29.678 29.700 0.006 0.000 0.744 131 E HN 0.308 nan 8.360 nan 0.000 0.451 132 K N 0.375 120.783 120.400 0.014 0.000 2.026 132 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 132 K C 2.225 178.835 176.600 0.017 0.000 1.048 132 K CA 1.191 57.487 56.287 0.016 0.000 0.929 132 K CB -0.164 32.351 32.500 0.025 0.000 0.713 132 K HN -0.006 nan 8.250 nan 0.000 0.439 133 V N 2.028 121.955 119.914 0.021 0.000 2.594 133 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 133 V C 1.868 177.964 176.094 0.004 0.000 1.069 133 V CA 1.721 64.034 62.300 0.021 0.000 1.082 133 V CB -0.440 31.396 31.823 0.021 0.000 0.680 133 V HN 0.334 nan 8.190 nan 0.000 0.469 134 E N 0.213 120.405 120.200 -0.013 0.000 2.086 134 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 134 E C 2.355 178.952 176.600 -0.004 0.000 0.975 134 E CA 0.850 57.240 56.400 -0.016 0.000 0.813 134 E CB -0.444 29.238 29.700 -0.030 0.000 0.768 134 E HN 0.596 nan 8.360 nan 0.000 0.457 135 G N 1.361 110.159 108.800 -0.002 0.000 2.479 135 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 135 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 135 G C 1.290 176.193 174.900 0.004 0.000 1.115 135 G CA 0.784 45.884 45.100 0.000 0.000 0.757 135 G HN 0.294 nan 8.290 nan 0.000 0.560 136 A N -0.162 122.664 122.820 0.010 0.000 2.532 136 A HA 0.544 4.864 4.320 -0.000 0.000 0.273 136 A C 1.610 179.212 177.584 0.030 0.000 1.342 136 A CA 0.816 52.863 52.037 0.017 0.000 0.929 136 A CB -0.615 18.398 19.000 0.022 0.000 1.051 136 A HN 1.517 nan 8.150 nan 0.000 0.521 137 G N -1.132 107.680 108.800 0.020 0.000 2.272 137 G HA2 0.055 4.015 3.960 -0.000 0.000 0.280 137 G HA3 0.055 4.015 3.960 -0.000 0.000 0.280 137 G C 0.524 175.441 174.900 0.028 0.000 1.067 137 G CA 0.463 45.575 45.100 0.021 0.000 0.902 137 G HN 1.425 nan 8.290 nan 0.000 0.500 138 G N -1.204 107.609 108.800 0.022 0.000 3.013 138 G HA2 0.994 4.954 3.960 -0.000 0.000 0.278 138 G HA3 0.994 4.954 3.960 -0.000 0.000 0.278 138 G C -0.131 174.765 174.900 -0.008 0.000 1.353 138 G CA 0.387 45.501 45.100 0.023 0.000 1.043 138 G HN 1.672 nan 8.290 nan 0.000 0.523 139 S N -2.171 113.518 115.700 -0.018 0.000 2.595 139 S HA 0.737 5.206 4.470 -0.000 0.000 0.281 139 S C -1.528 173.007 174.600 -0.108 0.000 1.117 139 S CA -0.759 57.405 58.200 -0.060 0.000 0.873 139 S CB 2.071 65.245 63.200 -0.043 0.000 1.108 139 S HN 0.789 nan 8.310 nan 0.000 0.477 140 V N 1.524 121.309 119.914 -0.215 0.000 2.443 140 V HA 0.469 4.588 4.120 -0.000 0.000 0.293 140 V C -0.747 175.139 176.094 -0.347 0.000 1.021 140 V CA -0.425 61.615 62.300 -0.433 0.000 0.848 140 V CB 1.456 32.746 31.823 -0.888 0.000 0.998 140 V HN 0.980 nan 8.190 nan 0.000 0.424 141 E N 3.987 124.089 120.200 -0.163 0.000 2.156 141 E HA 0.421 4.771 4.350 -0.000 0.000 0.279 141 E C -1.097 175.566 176.600 0.105 0.000 0.965 141 E CA -0.869 55.513 56.400 -0.031 0.000 0.789 141 E CB 2.194 31.910 29.700 0.025 0.000 1.098 141 E HN 0.346 nan 8.360 nan 0.000 0.397 142 L N 3.202 124.478 121.223 0.089 0.000 2.290 142 L HA 0.177 4.517 4.340 -0.000 0.000 0.284 142 L C 0.281 177.218 176.870 0.112 0.000 1.078 142 L CA 0.363 55.311 54.840 0.181 0.000 0.815 142 L CB 1.132 43.257 42.059 0.110 0.000 1.162 142 L HN 0.517 nan 8.230 nan 0.000 0.435 143 T N 2.922 117.543 114.554 0.112 0.000 2.640 143 T HA -0.017 4.333 4.350 -0.000 0.000 0.316 143 T C 1.011 175.732 174.700 0.035 0.000 1.036 143 T CA -0.204 61.933 62.100 0.061 0.000 1.009 143 T CB 0.305 69.199 68.868 0.044 0.000 1.017 143 T HN 0.585 nan 8.240 nan 0.000 0.530 144 D N 0.134 120.548 120.400 0.025 0.000 2.144 144 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 144 D C 2.125 178.429 176.300 0.006 0.000 0.978 144 D CA 0.664 54.673 54.000 0.015 0.000 0.833 144 D CB -0.035 40.774 40.800 0.014 0.000 0.961 144 D HN 0.299 nan 8.370 nan 0.000 0.470 145 L N 1.024 122.250 121.223 0.005 0.000 2.141 145 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 145 L C 2.246 179.093 176.870 -0.038 0.000 1.094 145 L CA 1.170 56.005 54.840 -0.009 0.000 0.763 145 L CB -0.348 41.712 42.059 0.002 0.000 0.908 145 L HN 0.006 nan 8.230 nan 0.000 0.437 146 G N -0.782 108.001 108.800 -0.028 0.000 2.535 146 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 146 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 146 G C 0.899 175.786 174.900 -0.022 0.000 1.122 146 G CA 0.037 45.116 45.100 -0.035 0.000 0.769 146 G HN 0.496 nan 8.290 nan 0.000 0.549 147 E N 0.707 120.899 120.200 -0.013 0.000 2.379 147 E HA 0.054 4.404 4.350 -0.000 0.000 0.209 147 E C -0.024 176.566 176.600 -0.017 0.000 1.284 147 E CA 0.067 56.462 56.400 -0.008 0.000 1.333 147 E CB -0.022 29.677 29.700 -0.001 0.000 1.307 147 E HN 0.551 nan 8.360 nan 0.000 0.441 148 E N 1.278 121.458 120.200 -0.033 0.000 3.582 148 E HA 0.176 4.526 4.350 -0.000 0.000 0.217 148 E C -0.251 176.327 176.600 -0.037 0.000 1.092 148 E CA -0.164 56.214 56.400 -0.036 0.000 1.365 148 E CB 0.608 30.275 29.700 -0.055 0.000 1.278 148 E HN 0.006 nan 8.360 nan 0.000 0.439 149 R N 1.927 122.414 120.500 -0.022 0.000 2.651 149 R HA 0.309 4.649 4.340 -0.000 0.000 0.282 149 R C -0.505 175.790 176.300 -0.007 0.000 1.565 149 R CA -0.024 56.067 56.100 -0.015 0.000 1.661 149 R CB 0.905 31.199 30.300 -0.010 0.000 1.189 149 R HN 0.274 nan 8.270 nan 0.000 0.621 150 Q N 0.000 119.797 119.800 -0.006 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 -0.002 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481