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 3ofd_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N -0.033 121.190 121.223 -0.000 0.000 2.221 3 L HA 0.350 4.690 4.340 -0.000 0.000 0.202 3 L C 1.515 178.385 176.870 -0.000 0.000 1.074 3 L CA 1.413 56.253 54.840 -0.000 0.000 0.795 3 L CB -0.873 41.186 42.059 -0.000 0.000 0.960 3 L HN 0.519 nan 8.230 nan 0.000 0.458 4 N N 0.204 118.903 118.700 -0.000 0.000 1.645 4 N HA -0.337 4.403 4.740 -0.000 0.000 0.125 4 N C 0.152 175.662 175.510 -0.000 0.000 0.509 4 N CA 3.160 56.210 53.050 -0.000 0.000 0.797 4 N CB -0.593 37.894 38.487 -0.000 0.000 0.729 4 N HN 0.715 nan 8.380 nan 0.000 1.336 5 T N 0.367 114.921 114.554 -0.000 0.000 4.622 5 T HA 0.350 4.699 4.350 -0.000 0.000 0.223 5 T C -0.013 174.687 174.700 -0.000 0.000 0.939 5 T CA 0.195 62.295 62.100 -0.000 0.000 1.070 5 T CB -0.497 68.371 68.868 -0.000 0.000 1.391 5 T HN 0.218 nan 8.240 nan 0.000 1.063 6 L N 2.361 123.584 121.223 -0.000 0.000 2.541 6 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 6 L C -0.376 176.494 176.870 -0.000 0.000 0.966 6 L CA -0.382 54.458 54.840 -0.000 0.000 0.871 6 L CB 1.802 43.860 42.059 -0.000 0.000 1.232 6 L HN 0.673 nan 8.230 nan 0.000 0.408 7 S N 4.595 120.295 115.700 -0.000 0.000 2.671 7 S HA 0.831 5.301 4.470 -0.000 0.000 0.299 7 S C -2.608 171.992 174.600 -0.000 0.000 1.116 7 S CA -0.947 57.253 58.200 -0.000 0.000 0.912 7 S CB 1.807 65.007 63.200 -0.000 0.000 1.130 7 S HN 0.523 nan 8.310 nan 0.000 0.501 8 P HA 0.536 nan 4.420 nan 0.000 0.281 8 P C -0.248 177.052 177.300 -0.000 0.000 1.281 8 P CA -0.509 62.591 63.100 -0.000 0.000 0.811 8 P CB 0.406 32.106 31.700 -0.000 0.000 1.154 9 A N 0.258 123.078 122.820 -0.000 0.000 2.547 9 A HA -0.011 4.309 4.320 -0.000 0.000 0.233 9 A C 0.517 178.101 177.584 -0.000 0.000 1.067 9 A CA -0.031 52.006 52.037 -0.000 0.000 0.763 9 A CB -0.523 18.477 19.000 -0.000 0.000 1.007 9 A HN 0.668 nan 8.150 nan 0.000 0.506 10 E N 0.364 120.564 120.200 0.000 0.000 2.344 10 E HA 0.373 4.723 4.350 -0.000 0.000 0.270 10 E C 1.258 177.858 176.600 0.000 0.000 1.021 10 E CA 0.714 57.114 56.400 0.000 0.000 0.887 10 E CB 0.160 29.860 29.700 0.000 0.000 0.997 10 E HN 1.378 nan 8.360 nan 0.000 0.429 11 G N 3.211 112.011 108.800 -0.000 0.000 2.200 11 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.267 11 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.267 11 G C 0.836 175.736 174.900 -0.000 0.000 0.993 11 G CA 1.052 46.152 45.100 -0.000 0.000 0.701 11 G HN 0.662 nan 8.290 nan 0.000 0.524 12 S N -1.504 114.196 115.700 -0.000 0.000 2.489 12 S HA 0.271 4.741 4.470 -0.000 0.000 0.228 12 S C 1.024 175.624 174.600 -0.000 0.000 0.995 12 S CA 0.887 59.087 58.200 -0.000 0.000 0.934 12 S CB 0.519 63.719 63.200 -0.000 0.000 0.771 12 S HN 0.406 nan 8.310 nan 0.000 0.522 13 K N 0.923 121.323 120.400 -0.000 0.000 2.221 13 K HA 0.529 4.849 4.320 -0.000 0.000 0.243 13 K C -0.254 176.346 176.600 -0.000 0.000 0.968 13 K CA -0.633 55.654 56.287 -0.000 0.000 0.846 13 K CB 1.070 33.570 32.500 -0.000 0.000 1.141 13 K HN -0.106 nan 8.250 nan 0.000 0.434 14 K N 0.695 121.095 120.400 -0.001 0.000 2.860 14 K HA 0.297 4.617 4.320 -0.000 0.000 0.204 14 K C -0.197 176.403 176.600 -0.001 0.000 1.127 14 K CA -0.077 56.210 56.287 -0.001 0.000 1.050 14 K CB 0.534 33.034 32.500 -0.001 0.000 0.745 14 K HN 0.853 nan 8.250 nan 0.000 0.459 15 A N 0.172 122.992 122.820 -0.001 0.000 6.219 15 A HA -0.092 4.228 4.320 -0.000 0.000 0.263 15 A C 0.340 177.923 177.584 -0.001 0.000 2.100 15 A CA 0.667 52.704 52.037 -0.001 0.000 0.709 15 A CB -1.378 17.621 19.000 -0.001 0.000 1.081 15 A HN 0.467 nan 8.150 nan 0.000 0.372 16 G N -0.882 107.918 108.800 -0.001 0.000 2.719 16 G HA2 0.668 4.628 3.960 -0.000 0.000 0.298 16 G HA3 0.668 4.628 3.960 -0.000 0.000 0.298 16 G C -0.455 174.444 174.900 -0.002 0.000 1.433 16 G CA 0.032 45.132 45.100 -0.002 0.000 1.034 16 G HN 1.402 nan 8.290 nan 0.000 0.517 17 K N 2.871 123.270 120.400 -0.002 0.000 2.437 17 K HA 0.087 4.407 4.320 -0.000 0.000 0.277 17 K C 0.765 177.363 176.600 -0.003 0.000 1.073 17 K CA -0.283 56.002 56.287 -0.003 0.000 1.105 17 K CB 1.229 33.726 32.500 -0.004 0.000 0.881 17 K HN 0.340 nan 8.250 nan 0.000 0.475 18 R N 1.799 122.297 120.500 -0.003 0.000 2.070 18 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 18 R C 0.533 176.830 176.300 -0.004 0.000 1.147 18 R CA 0.607 56.705 56.100 -0.003 0.000 0.924 18 R CB -1.138 29.160 30.300 -0.002 0.000 0.827 18 R HN 0.816 nan 8.270 nan 0.000 0.431 19 L N -1.036 120.184 121.223 -0.005 0.000 1.152 19 L HA -0.149 4.191 4.340 -0.000 0.000 0.395 19 L C -0.108 176.757 176.870 -0.007 0.000 1.003 19 L CA 1.002 55.838 54.840 -0.007 0.000 1.222 19 L CB -0.535 41.519 42.059 -0.008 0.000 0.742 19 L HN 0.722 nan 8.230 nan 0.000 0.402 20 G N 4.385 113.179 108.800 -0.009 0.000 2.422 20 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.290 20 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.290 20 G C -0.007 174.890 174.900 -0.004 0.000 1.059 20 G CA 0.566 45.661 45.100 -0.008 0.000 1.242 20 G HN 1.873 nan 8.290 nan 0.000 0.520 21 R N -0.029 120.469 120.500 -0.003 0.000 3.146 21 R HA 0.575 4.915 4.340 -0.000 0.000 0.283 21 R C 0.398 176.698 176.300 0.000 0.000 1.375 21 R CA -0.173 55.927 56.100 -0.001 0.000 1.029 21 R CB 0.476 30.776 30.300 -0.001 0.000 1.375 21 R HN 2.108 nan 8.270 nan 0.000 0.380 22 G N 1.393 110.194 108.800 0.001 0.000 2.483 22 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.521 22 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.521 22 G C -0.413 174.489 174.900 0.003 0.000 1.278 22 G CA -0.184 44.917 45.100 0.002 0.000 0.965 22 G HN 0.307 nan 8.290 nan 0.000 0.504 23 I N 0.574 121.147 120.570 0.004 0.000 3.345 23 I HA 0.314 4.484 4.170 -0.000 0.000 0.258 23 I C 2.924 179.043 176.117 0.004 0.000 1.134 23 I CA 1.728 63.031 61.300 0.005 0.000 1.457 23 I CB -0.686 37.319 38.000 0.007 0.000 1.425 23 I HN 0.895 nan 8.210 nan 0.000 0.461 24 G N 0.284 109.086 108.800 0.003 0.000 2.501 24 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 24 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 24 G C 1.645 176.546 174.900 0.002 0.000 1.114 24 G CA 1.172 46.274 45.100 0.003 0.000 0.757 24 G HN 0.478 nan 8.290 nan 0.000 0.559 25 S N -0.292 115.408 115.700 0.001 0.000 2.500 25 S HA 0.218 4.688 4.470 -0.000 0.000 0.239 25 S C 2.108 176.708 174.600 -0.001 0.000 0.989 25 S CA 1.079 59.279 58.200 -0.000 0.000 0.951 25 S CB -0.450 62.750 63.200 -0.001 0.000 0.759 25 S HN 1.535 nan 8.310 nan 0.000 0.523 26 G N 0.619 109.419 108.800 -0.000 0.000 2.168 26 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 26 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 26 G C 0.466 175.364 174.900 -0.004 0.000 0.977 26 G CA 0.759 45.858 45.100 -0.001 0.000 0.659 26 G HN 0.639 nan 8.290 nan 0.000 0.533 27 L N -0.769 120.451 121.223 -0.005 0.000 3.406 27 L HA 0.362 4.702 4.340 -0.000 0.000 0.309 27 L C 1.888 178.751 176.870 -0.013 0.000 1.159 27 L CA 0.050 54.884 54.840 -0.010 0.000 1.122 27 L CB -0.036 42.017 42.059 -0.010 0.000 1.633 27 L HN 0.327 nan 8.230 nan 0.000 0.607 28 G N 1.051 109.846 108.800 -0.008 0.000 2.825 28 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.241 28 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.241 28 G C 0.120 175.014 174.900 -0.010 0.000 1.239 28 G CA 0.160 45.257 45.100 -0.007 0.000 0.859 28 G HN 0.318 nan 8.290 nan 0.000 0.598 29 K N -0.258 120.137 120.400 -0.007 0.000 5.464 29 K HA -0.209 4.111 4.320 -0.000 0.000 0.546 29 K C 0.109 176.686 176.600 -0.037 0.000 1.400 29 K CA 1.220 57.501 56.287 -0.009 0.000 1.316 29 K CB -1.615 30.890 32.500 0.009 0.000 1.861 29 K HN 2.575 nan 8.250 nan 0.000 0.307 30 T N -0.307 114.220 114.554 -0.046 0.000 0.732 30 T HA -0.093 4.257 4.350 -0.000 0.000 0.754 30 T C 0.383 175.046 174.700 -0.061 0.000 0.989 30 T CA 0.428 62.483 62.100 -0.076 0.000 3.981 30 T CB -1.320 67.450 68.868 -0.162 0.000 2.250 30 T HN 1.271 nan 8.240 nan 0.000 0.392 31 G N 2.509 111.282 108.800 -0.044 0.000 2.924 31 G HA2 0.562 4.522 3.960 -0.000 0.000 0.273 31 G HA3 0.562 4.522 3.960 -0.000 0.000 0.273 31 G C 1.398 176.276 174.900 -0.037 0.000 0.734 31 G CA 0.170 45.250 45.100 -0.033 0.000 2.065 31 G HN 2.523 nan 8.290 nan 0.000 0.580 32 G N 0.937 109.711 108.800 -0.045 0.000 2.371 32 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.299 32 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.299 32 G C 0.856 175.726 174.900 -0.050 0.000 1.014 32 G CA 0.356 45.431 45.100 -0.043 0.000 1.097 32 G HN 0.699 nan 8.290 nan 0.000 0.512 33 R N -0.847 119.606 120.500 -0.078 0.000 2.521 33 R HA 0.382 4.722 4.340 -0.000 0.000 0.289 33 R C 1.827 178.056 176.300 -0.118 0.000 0.936 33 R CA 0.528 56.582 56.100 -0.076 0.000 1.089 33 R CB 0.509 30.771 30.300 -0.063 0.000 1.348 33 R HN 1.391 nan 8.270 nan 0.000 0.536 34 G N 1.263 109.938 108.800 -0.208 0.000 2.566 34 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 34 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 34 G C -0.705 173.864 174.900 -0.551 0.000 1.225 34 G CA 0.232 45.111 45.100 -0.368 0.000 0.966 34 G HN 0.493 nan 8.290 nan 0.000 0.560 35 H N 0.074 119.147 119.070 0.005 0.000 2.747 35 H HA 0.740 5.296 4.556 0.000 0.000 0.371 35 H C 0.617 175.948 175.328 0.006 0.000 1.161 35 H CA -0.189 55.862 56.048 0.005 0.000 1.167 35 H CB 1.680 31.445 29.762 0.004 0.000 1.732 35 H HN 0.989 nan 8.280 nan 0.000 0.544 36 K N 0.172 120.645 120.400 0.121 0.000 1.782 36 K HA -0.084 4.236 4.320 -0.000 0.000 0.503 36 K C 0.636 177.264 176.600 0.047 0.000 1.802 36 K CA 1.133 57.463 56.287 0.072 0.000 0.860 36 K CB -1.018 31.524 32.500 0.071 0.000 1.373 36 K HN 1.257 nan 8.250 nan 0.000 0.711 37 G N -0.313 108.510 108.800 0.040 0.000 2.725 37 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 37 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 37 G C 0.039 174.955 174.900 0.028 0.000 1.357 37 G CA 0.836 45.955 45.100 0.032 0.000 0.866 37 G HN 0.713 nan 8.290 nan 0.000 0.548 38 Q N -0.857 118.960 119.800 0.029 0.000 2.402 38 Q HA 0.188 4.528 4.340 -0.000 0.000 0.231 38 Q C 1.556 177.571 176.000 0.025 0.000 0.888 38 Q CA 0.365 56.185 55.803 0.029 0.000 0.938 38 Q CB 0.017 28.778 28.738 0.038 0.000 1.086 38 Q HN 0.492 nan 8.270 nan 0.000 0.543 39 K N 1.116 121.529 120.400 0.023 0.000 3.025 39 K HA 0.053 4.373 4.320 -0.000 0.000 0.260 39 K C 0.396 177.000 176.600 0.006 0.000 1.023 39 K CA 0.381 56.678 56.287 0.017 0.000 1.194 39 K CB 0.401 32.911 32.500 0.015 0.000 1.094 39 K HN 0.231 nan 8.250 nan 0.000 0.460 40 S N -0.664 115.040 115.700 0.007 0.000 4.238 40 S HA 0.153 4.623 4.470 -0.000 0.000 0.167 40 S C -0.108 174.493 174.600 0.002 0.000 0.921 40 S CA -0.762 57.437 58.200 -0.002 0.000 1.128 40 S CB 0.157 63.355 63.200 -0.003 0.000 1.636 40 S HN 0.147 nan 8.310 nan 0.000 0.753 41 R N 2.474 122.978 120.500 0.006 0.000 3.236 41 R HA -0.075 4.265 4.340 -0.000 0.000 0.175 41 R C 0.128 176.432 176.300 0.006 0.000 0.807 41 R CA 0.397 56.502 56.100 0.008 0.000 0.893 41 R CB -1.215 29.092 30.300 0.012 0.000 1.031 41 R HN 0.628 nan 8.270 nan 0.000 0.337 42 S N 1.586 117.289 115.700 0.004 0.000 2.811 42 S HA 0.177 4.647 4.470 -0.000 0.000 0.325 42 S C 0.771 175.374 174.600 0.004 0.000 1.224 42 S CA 1.032 59.234 58.200 0.003 0.000 1.125 42 S CB -0.282 62.919 63.200 0.003 0.000 0.867 42 S HN 1.004 nan 8.310 nan 0.000 0.512 43 G N 3.764 112.567 108.800 0.004 0.000 2.547 43 G HA2 0.126 4.086 3.960 -0.000 0.000 0.226 43 G HA3 0.126 4.086 3.960 -0.000 0.000 0.226 43 G C 0.097 175.003 174.900 0.009 0.000 0.871 43 G CA -0.173 44.931 45.100 0.006 0.000 1.142 43 G HN 1.369 nan 8.290 nan 0.000 0.362 44 G N 0.118 108.925 108.800 0.012 0.000 2.684 44 G HA2 0.973 4.933 3.960 -0.000 0.000 0.289 44 G HA3 0.973 4.933 3.960 -0.000 0.000 0.289 44 G C -0.004 174.910 174.900 0.024 0.000 1.416 44 G CA 0.716 45.827 45.100 0.018 0.000 1.235 44 G HN 2.429 nan 8.290 nan 0.000 0.576 45 G N 0.072 108.893 108.800 0.035 0.000 2.277 45 G HA2 0.518 4.478 3.960 -0.000 0.000 0.272 45 G HA3 0.518 4.478 3.960 -0.000 0.000 0.272 45 G C -0.098 174.841 174.900 0.064 0.000 1.692 45 G CA 0.252 45.381 45.100 0.049 0.000 0.926 45 G HN 1.902 nan 8.290 nan 0.000 0.720 46 V N 0.125 120.104 119.914 0.107 0.000 3.893 46 V HA 0.814 4.934 4.120 -0.000 0.000 0.284 46 V C 0.770 176.931 176.094 0.112 0.000 1.040 46 V CA 0.158 62.547 62.300 0.147 0.000 1.050 46 V CB 0.273 32.309 31.823 0.354 0.000 1.209 46 V HN 1.342 nan 8.190 nan 0.000 0.457 47 R N 0.114 120.687 120.500 0.122 0.000 2.536 47 R HA 0.562 4.902 4.340 -0.000 0.000 0.279 47 R C -0.130 176.238 176.300 0.114 0.000 1.001 47 R CA -0.926 55.226 56.100 0.086 0.000 1.027 47 R CB 0.050 30.378 30.300 0.046 0.000 1.096 47 R HN 0.814 nan 8.270 nan 0.000 0.502 48 R N 1.170 121.713 120.500 0.071 0.000 2.638 48 R HA 0.265 4.605 4.340 -0.000 0.000 0.351 48 R C 0.384 176.740 176.300 0.093 0.000 0.871 48 R CA 0.664 56.802 56.100 0.065 0.000 1.091 48 R CB -0.711 29.605 30.300 0.026 0.000 0.900 48 R HN 1.033 nan 8.270 nan 0.000 0.405 49 G N 2.266 111.157 108.800 0.152 0.000 2.367 49 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.181 49 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.181 49 G C -0.196 174.915 174.900 0.352 0.000 1.000 49 G CA -0.551 44.702 45.100 0.254 0.000 0.693 49 G HN 0.569 nan 8.290 nan 0.000 0.480 50 F N 1.646 121.656 119.950 0.099 0.000 2.379 50 F HA 0.633 5.160 4.527 -0.000 0.000 0.332 50 F C 0.928 176.752 175.800 0.040 0.000 1.096 50 F CA -0.385 57.654 58.000 0.065 0.000 1.105 50 F CB 1.079 40.106 39.000 0.045 0.000 1.189 50 F HN 0.046 nan 8.300 nan 0.000 0.515 51 E N 2.957 122.705 120.200 -0.754 0.000 2.876 51 E HA 0.230 4.580 4.350 -0.000 0.000 0.208 51 E C 0.666 176.824 176.600 -0.736 0.000 0.981 51 E CA 0.323 56.383 56.400 -0.567 0.000 1.174 51 E CB 1.126 30.682 29.700 -0.239 0.000 1.047 51 E HN 1.039 nan 8.360 nan 0.000 0.477 52 G N 0.104 108.031 108.800 -1.454 0.000 2.201 52 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.212 52 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.212 52 G C 0.882 175.617 174.900 -0.276 0.000 0.994 52 G CA -0.199 44.469 45.100 -0.719 0.000 0.644 52 G HN 0.686 nan 8.290 nan 0.000 0.508 53 G N -0.808 107.890 108.800 -0.170 0.000 2.617 53 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.197 53 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.197 53 G C 0.280 175.239 174.900 0.098 0.000 1.017 53 G CA 0.892 46.134 45.100 0.237 0.000 0.713 53 G HN 1.280 nan 8.290 nan 0.000 0.481 54 Q N 1.281 121.060 119.800 -0.036 0.000 2.239 54 Q HA 0.385 4.725 4.340 -0.000 0.000 0.286 54 Q C 0.801 176.777 176.000 -0.040 0.000 1.102 54 Q CA -0.321 55.455 55.803 -0.045 0.000 0.936 54 Q CB 0.138 28.826 28.738 -0.083 0.000 1.127 54 Q HN 0.431 nan 8.270 nan 0.000 0.380 55 M N 7.964 127.544 119.600 -0.033 0.000 2.563 55 M HA -0.063 4.417 4.480 -0.000 0.000 0.423 55 M C -2.238 173.975 176.300 -0.145 0.000 1.706 55 M CA -0.327 54.930 55.300 -0.072 0.000 1.001 55 M CB 0.183 32.743 32.600 -0.067 0.000 2.123 55 M HN 0.395 nan 8.290 nan 0.000 0.494 56 P HA -0.133 nan 4.420 nan 0.000 0.267 56 P C 0.724 177.812 177.300 -0.353 0.000 1.195 56 P CA -0.137 62.763 63.100 -0.332 0.000 0.773 56 P CB 0.406 31.702 31.700 -0.674 0.000 0.837 57 L N 3.759 124.882 121.223 -0.166 0.000 1.997 57 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 57 L C 2.201 179.037 176.870 -0.057 0.000 1.074 57 L CA 2.036 56.840 54.840 -0.060 0.000 0.763 57 L CB -1.683 40.400 42.059 0.041 0.000 0.890 57 L HN 0.526 nan 8.230 nan 0.000 0.434 58 Y N -1.813 118.491 120.300 0.006 0.000 2.497 58 Y HA -0.026 4.524 4.550 0.000 0.000 0.292 58 Y C 2.289 178.185 175.900 -0.006 0.000 1.137 58 Y CA 0.835 58.931 58.100 -0.005 0.000 1.285 58 Y CB -0.828 37.628 38.460 -0.008 0.000 0.991 58 Y HN 0.079 nan 8.280 nan 0.000 0.556 59 R N 0.490 120.704 120.500 -0.476 0.000 2.254 59 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 59 R C 2.005 178.221 176.300 -0.140 0.000 0.957 59 R CA 0.378 56.313 56.100 -0.276 0.000 1.024 59 R CB 0.020 30.098 30.300 -0.370 0.000 0.952 59 R HN 0.446 nan 8.270 nan 0.000 0.484 60 R N 0.066 120.489 120.500 -0.128 0.000 2.062 60 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 60 R C 0.197 176.482 176.300 -0.026 0.000 1.128 60 R CA 0.680 56.742 56.100 -0.063 0.000 0.960 60 R CB -0.168 30.102 30.300 -0.051 0.000 0.855 60 R HN -0.066 nan 8.270 nan 0.000 0.432 61 L N 2.518 123.734 121.223 -0.010 0.000 2.350 61 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 61 L C -1.549 175.326 176.870 0.008 0.000 1.099 61 L CA -2.078 52.772 54.840 0.016 0.000 0.808 61 L CB 0.452 42.534 42.059 0.038 0.000 1.149 61 L HN 0.026 nan 8.230 nan 0.000 0.442 62 P HA 0.225 nan 4.420 nan 0.000 0.312 62 P C -1.474 175.795 177.300 -0.050 0.000 1.307 62 P CA -0.532 62.569 63.100 0.000 0.000 0.738 62 P CB 0.514 32.229 31.700 0.026 0.000 1.422 63 K N -0.428 119.930 120.400 -0.070 0.000 2.690 63 K HA 0.326 4.646 4.320 -0.000 0.000 0.243 63 K C -0.035 176.480 176.600 -0.142 0.000 0.982 63 K CA -0.590 55.572 56.287 -0.208 0.000 0.955 63 K CB 0.207 32.611 32.500 -0.160 0.000 1.185 63 K HN 0.233 nan 8.250 nan 0.000 0.467 64 F N 0.711 120.689 119.950 0.048 0.000 2.697 64 F HA 0.193 4.720 4.527 0.000 0.000 0.298 64 F C 0.752 176.602 175.800 0.083 0.000 1.308 64 F CA -0.863 57.169 58.000 0.053 0.000 1.447 64 F CB -1.038 37.991 39.000 0.048 0.000 1.082 64 F HN 0.599 nan 8.300 nan 0.000 0.517 65 G N 0.801 109.635 108.800 0.055 0.000 2.583 65 G HA2 0.223 4.183 3.960 -0.000 0.000 0.230 65 G HA3 0.223 4.183 3.960 -0.000 0.000 0.230 65 G C -1.080 174.003 174.900 0.305 0.000 1.249 65 G CA 0.465 45.632 45.100 0.111 0.000 0.857 65 G HN 0.582 nan 8.290 nan 0.000 0.569 66 F N -0.427 119.566 119.950 0.072 0.000 2.957 66 F HA 0.411 4.938 4.527 -0.000 0.000 0.336 66 F C -0.633 175.201 175.800 0.057 0.000 1.094 66 F CA -0.222 57.815 58.000 0.062 0.000 0.854 66 F CB 0.399 39.442 39.000 0.072 0.000 1.919 66 F HN 1.074 nan 8.300 nan 0.000 0.437 67 T N -0.129 113.748 114.554 -1.130 0.000 2.909 67 T HA 0.559 4.909 4.350 -0.000 0.000 0.299 67 T C 0.131 174.186 174.700 -1.074 0.000 1.073 67 T CA -0.003 61.618 62.100 -0.798 0.000 0.999 67 T CB 1.644 70.281 68.868 -0.386 0.000 1.098 67 T HN 0.603 nan 8.240 nan 0.000 0.477 68 S N 1.287 116.687 115.700 -0.500 0.000 2.354 68 S HA -0.052 4.418 4.470 -0.000 0.000 0.219 68 S C 1.381 175.848 174.600 -0.222 0.000 1.035 68 S CA 0.813 58.833 58.200 -0.300 0.000 1.037 68 S CB -0.546 62.567 63.200 -0.144 0.000 0.956 68 S HN 0.849 nan 8.310 nan 0.000 0.428 69 R N 0.211 120.614 120.500 -0.162 0.000 3.954 69 R HA -0.114 4.226 4.340 -0.000 0.000 0.422 69 R C 0.263 176.544 176.300 -0.032 0.000 1.091 69 R CA 1.312 57.363 56.100 -0.082 0.000 1.168 69 R CB -1.595 28.666 30.300 -0.066 0.000 1.752 69 R HN 0.561 nan 8.270 nan 0.000 0.547 70 K N -1.256 119.119 120.400 -0.041 0.000 2.895 70 K HA 0.398 4.718 4.320 -0.000 0.000 0.200 70 K C 0.389 176.972 176.600 -0.028 0.000 1.133 70 K CA 0.723 56.995 56.287 -0.025 0.000 1.060 70 K CB 0.581 33.044 32.500 -0.062 0.000 0.735 70 K HN 0.155 nan 8.250 nan 0.000 0.451 71 A N -0.595 122.214 122.820 -0.019 0.000 2.425 71 A HA 0.347 4.667 4.320 -0.000 0.000 0.201 71 A C 1.526 179.113 177.584 0.005 0.000 1.431 71 A CA 0.528 52.560 52.037 -0.009 0.000 1.066 71 A CB 0.302 19.285 19.000 -0.029 0.000 1.318 71 A HN 0.212 nan 8.150 nan 0.000 0.534 72 A N 0.498 123.317 122.820 -0.001 0.000 2.216 72 A HA 0.202 4.522 4.320 -0.000 0.000 0.214 72 A C 1.632 179.230 177.584 0.023 0.000 1.160 72 A CA 1.486 53.525 52.037 0.003 0.000 0.725 72 A CB -0.808 18.188 19.000 -0.008 0.000 0.784 72 A HN 1.091 nan 8.150 nan 0.000 0.472 73 I N -6.430 114.169 120.570 0.048 0.000 4.730 73 I HA 0.215 4.385 4.170 -0.000 0.000 0.332 73 I C -0.014 176.168 176.117 0.109 0.000 1.299 73 I CA -0.093 61.250 61.300 0.072 0.000 1.294 73 I CB 0.332 38.390 38.000 0.096 0.000 1.317 73 I HN -0.139 nan 8.210 nan 0.000 0.457 74 T N 3.454 118.078 114.554 0.117 0.000 2.761 74 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 74 T C 0.205 174.950 174.700 0.075 0.000 0.934 74 T CA -0.107 62.074 62.100 0.134 0.000 1.091 74 T CB 1.297 70.218 68.868 0.087 0.000 0.896 74 T HN 0.424 nan 8.240 nan 0.000 0.515 75 A N 3.424 126.289 122.820 0.075 0.000 2.282 75 A HA 0.763 5.083 4.320 -0.000 0.000 0.324 75 A C -0.125 177.483 177.584 0.040 0.000 1.119 75 A CA -0.968 51.096 52.037 0.044 0.000 0.880 75 A CB 0.837 19.858 19.000 0.034 0.000 1.294 75 A HN 0.870 nan 8.150 nan 0.000 0.493 76 E N 0.727 120.942 120.200 0.026 0.000 2.216 76 E HA 0.586 4.936 4.350 -0.000 0.000 0.260 76 E C -1.288 175.323 176.600 0.017 0.000 0.880 76 E CA -0.485 55.928 56.400 0.022 0.000 0.765 76 E CB 0.914 30.623 29.700 0.015 0.000 1.174 76 E HN 0.505 nan 8.360 nan 0.000 0.417 77 I N 2.369 122.949 120.570 0.018 0.000 2.834 77 I HA 0.445 4.615 4.170 -0.000 0.000 0.305 77 I C 0.671 176.795 176.117 0.011 0.000 1.008 77 I CA -0.916 60.392 61.300 0.013 0.000 1.273 77 I CB 0.952 38.961 38.000 0.014 0.000 1.432 77 I HN 0.463 nan 8.210 nan 0.000 0.557 78 R N 2.083 122.588 120.500 0.008 0.000 2.888 78 R HA 0.444 4.784 4.340 -0.000 0.000 0.266 78 R C 0.070 176.373 176.300 0.006 0.000 1.020 78 R CA -0.962 55.142 56.100 0.007 0.000 0.963 78 R CB 1.672 31.975 30.300 0.005 0.000 1.197 78 R HN 0.550 nan 8.270 nan 0.000 0.481 79 L N 1.528 122.754 121.223 0.005 0.000 2.711 79 L HA -0.023 4.317 4.340 -0.000 0.000 0.242 79 L C 0.843 177.715 176.870 0.004 0.000 1.153 79 L CA 0.751 55.593 54.840 0.004 0.000 0.898 79 L CB 0.052 42.114 42.059 0.004 0.000 1.044 79 L HN 0.650 nan 8.230 nan 0.000 0.437 80 S N -3.751 111.951 115.700 0.003 0.000 2.574 80 S HA 0.171 4.641 4.470 -0.000 0.000 0.242 80 S C 0.259 174.861 174.600 0.003 0.000 0.982 80 S CA -0.671 57.531 58.200 0.003 0.000 0.977 80 S CB 0.188 63.390 63.200 0.003 0.000 0.814 80 S HN 0.263 nan 8.310 nan 0.000 0.464 81 D N 1.353 121.755 120.400 0.003 0.000 3.300 81 D HA 0.412 5.052 4.640 -0.000 0.000 0.214 81 D C 1.557 177.859 176.300 0.003 0.000 1.227 81 D CA 0.213 54.214 54.000 0.003 0.000 1.341 81 D CB -0.802 40.000 40.800 0.004 0.000 0.921 81 D HN 0.162 nan 8.370 nan 0.000 0.175 82 L N 0.980 122.205 121.223 0.003 0.000 3.432 82 L HA -0.398 3.942 4.340 -0.000 0.000 0.082 82 L C 2.217 179.088 176.870 0.002 0.000 4.371 82 L CA 2.974 57.816 54.840 0.003 0.000 0.630 82 L CB -2.173 39.888 42.059 0.004 0.000 3.500 82 L HN 0.290 nan 8.230 nan 0.000 0.621 83 A N -0.309 122.512 122.820 0.002 0.000 1.903 83 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 83 A C 1.523 179.107 177.584 0.001 0.000 1.191 83 A CA 1.961 53.999 52.037 0.001 0.000 0.638 83 A CB -0.559 18.442 19.000 0.001 0.000 0.823 83 A HN 0.486 nan 8.150 nan 0.000 0.451 84 K N -0.096 120.305 120.400 0.001 0.000 2.382 84 K HA 0.291 4.611 4.320 -0.000 0.000 0.286 84 K C -0.537 176.063 176.600 0.000 0.000 1.062 84 K CA 0.613 56.900 56.287 0.001 0.000 1.000 84 K CB 0.280 32.780 32.500 0.001 0.000 0.954 84 K HN 0.301 nan 8.250 nan 0.000 0.470 85 V N 4.610 124.524 119.914 -0.000 0.000 5.975 85 V HA -0.046 4.074 4.120 -0.000 0.000 0.933 85 V C -0.237 175.856 176.094 -0.002 0.000 2.592 85 V CA 0.057 62.356 62.300 -0.001 0.000 4.829 85 V CB -0.550 31.272 31.823 -0.001 0.000 0.215 85 V HN 1.068 nan 8.190 nan 0.000 0.666 86 E N 0.215 120.415 120.200 -0.001 0.000 4.540 86 E HA -0.262 4.088 4.350 -0.000 0.000 0.175 86 E C 1.112 177.711 176.600 -0.001 0.000 1.236 86 E CA 2.467 58.866 56.400 -0.001 0.000 2.396 86 E CB -1.524 28.174 29.700 -0.002 0.000 1.797 86 E HN 1.508 nan 8.360 nan 0.000 0.437 87 G N -0.389 108.411 108.800 -0.001 0.000 3.358 87 G HA2 0.157 4.117 3.960 -0.000 0.000 0.106 87 G HA3 0.157 4.117 3.960 -0.000 0.000 0.106 87 G C 0.398 175.297 174.900 -0.001 0.000 1.614 87 G CA 0.507 45.606 45.100 -0.001 0.000 1.046 87 G HN 0.789 nan 8.290 nan 0.000 0.320 88 G N 1.203 110.002 108.800 -0.002 0.000 2.148 88 G HA2 0.503 4.463 3.960 -0.000 0.000 0.275 88 G HA3 0.503 4.463 3.960 -0.000 0.000 0.275 88 G C 0.702 175.601 174.900 -0.002 0.000 0.979 88 G CA 1.471 46.569 45.100 -0.002 0.000 1.154 88 G HN 1.894 nan 8.290 nan 0.000 0.377 89 V N 1.776 121.689 119.914 -0.002 0.000 3.765 89 V HA -0.262 3.858 4.120 -0.000 0.000 0.536 89 V C 0.677 176.770 176.094 -0.002 0.000 0.682 89 V CA 1.162 63.461 62.300 -0.002 0.000 2.098 89 V CB 0.044 31.866 31.823 -0.002 0.000 2.497 89 V HN 1.007 nan 8.190 nan 0.000 0.519 90 V N 6.834 126.747 119.914 -0.001 0.000 2.169 90 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 90 V C 0.727 176.819 176.094 -0.003 0.000 1.372 90 V CA 0.517 62.816 62.300 -0.001 0.000 1.348 90 V CB 0.291 32.115 31.823 0.001 0.000 1.379 90 V HN 0.937 nan 8.190 nan 0.000 0.491 91 D N 1.028 121.425 120.400 -0.006 0.000 2.341 91 D HA -0.002 4.638 4.640 -0.000 0.000 0.235 91 D C 1.422 177.715 176.300 -0.012 0.000 1.265 91 D CA 0.079 54.074 54.000 -0.009 0.000 0.888 91 D CB 1.015 41.808 40.800 -0.011 0.000 1.192 91 D HN 0.238 nan 8.370 nan 0.000 0.462 92 L N 1.238 122.450 121.223 -0.018 0.000 1.957 92 L HA -0.302 4.038 4.340 -0.000 0.000 0.228 92 L C 1.950 178.804 176.870 -0.028 0.000 1.086 92 L CA 1.619 56.443 54.840 -0.027 0.000 0.796 92 L CB -1.371 40.663 42.059 -0.043 0.000 0.900 92 L HN 0.525 nan 8.230 nan 0.000 0.439 93 N N -1.162 117.519 118.700 -0.030 0.000 1.972 93 N HA -0.043 4.697 4.740 -0.000 0.000 0.237 93 N C 1.089 176.589 175.510 -0.017 0.000 1.170 93 N CA 0.979 54.014 53.050 -0.026 0.000 0.986 93 N CB -0.802 37.668 38.487 -0.030 0.000 1.289 93 N HN 0.272 nan 8.380 nan 0.000 0.449 94 T N -0.008 114.537 114.554 -0.015 0.000 12.481 94 T HA -0.220 4.130 4.350 -0.000 0.000 0.418 94 T C 1.353 176.048 174.700 -0.009 0.000 1.450 94 T CA 2.149 64.242 62.100 -0.011 0.000 2.393 94 T CB -1.641 67.221 68.868 -0.009 0.000 2.837 94 T HN 0.420 nan 8.240 nan 0.000 0.792 95 L N 1.207 122.426 121.223 -0.008 0.000 2.051 95 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 95 L C 2.536 179.403 176.870 -0.005 0.000 1.076 95 L CA 2.309 57.146 54.840 -0.005 0.000 0.758 95 L CB -0.674 41.383 42.059 -0.003 0.000 0.890 95 L HN 0.454 nan 8.230 nan 0.000 0.433 96 K N 0.661 121.056 120.400 -0.008 0.000 1.965 96 K HA -0.163 4.157 4.320 -0.000 0.000 0.218 96 K C 2.208 178.804 176.600 -0.007 0.000 1.048 96 K CA 1.549 57.831 56.287 -0.008 0.000 0.960 96 K CB -0.553 31.940 32.500 -0.012 0.000 0.732 96 K HN 0.256 nan 8.250 nan 0.000 0.444 97 A N 1.199 124.014 122.820 -0.008 0.000 2.139 97 A HA -0.097 4.223 4.320 -0.000 0.000 0.221 97 A C 1.595 179.175 177.584 -0.006 0.000 1.159 97 A CA 1.647 53.679 52.037 -0.007 0.000 0.662 97 A CB -0.513 18.482 19.000 -0.008 0.000 0.796 97 A HN 0.386 nan 8.150 nan 0.000 0.463 98 A N 0.997 123.814 122.820 -0.005 0.000 3.290 98 A HA 0.448 4.768 4.320 -0.000 0.000 0.297 98 A C 0.278 177.860 177.584 -0.003 0.000 1.285 98 A CA -0.208 51.827 52.037 -0.004 0.000 1.060 98 A CB -1.209 17.789 19.000 -0.004 0.000 1.114 98 A HN 0.831 nan 8.150 nan 0.000 0.601 99 N N 0.067 118.766 118.700 -0.003 0.000 2.777 99 N HA -0.108 4.632 4.740 -0.000 0.000 0.290 99 N C -0.640 174.869 175.510 -0.001 0.000 1.040 99 N CA 1.474 54.522 53.050 -0.002 0.000 0.819 99 N CB -1.316 37.170 38.487 -0.002 0.000 0.952 99 N HN 0.935 nan 8.380 nan 0.000 0.584 100 I N -0.294 120.275 120.570 -0.001 0.000 2.558 100 I HA 0.346 4.516 4.170 -0.000 0.000 0.301 100 I C -0.194 175.923 176.117 0.000 0.000 1.879 100 I CA -0.657 60.643 61.300 0.000 0.000 0.959 100 I CB 0.849 38.850 38.000 0.001 0.000 1.541 100 I HN 0.222 nan 8.210 nan 0.000 0.576 101 I N 3.787 124.359 120.570 0.002 0.000 4.686 101 I HA -0.036 4.134 4.170 -0.000 0.000 0.044 101 I C 0.719 176.838 176.117 0.004 0.000 0.627 101 I CA 1.613 62.916 61.300 0.004 0.000 0.794 101 I CB -2.133 35.869 38.000 0.003 0.000 0.760 101 I HN 1.975 nan 8.210 nan 0.000 0.161 102 G N 0.934 109.734 108.800 -0.000 0.000 3.055 102 G HA2 0.150 4.110 3.960 -0.000 0.000 0.685 102 G HA3 0.150 4.110 3.960 -0.000 0.000 0.685 102 G C 0.123 175.021 174.900 -0.004 0.000 1.212 102 G CA -0.234 44.865 45.100 -0.001 0.000 0.822 102 G HN 0.515 nan 8.290 nan 0.000 0.610 103 I N 0.872 121.438 120.570 -0.006 0.000 2.530 103 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 103 I C 2.643 178.754 176.117 -0.011 0.000 1.179 103 I CA 1.721 63.015 61.300 -0.011 0.000 1.440 103 I CB -0.505 37.489 38.000 -0.010 0.000 1.087 103 I HN 0.592 nan 8.210 nan 0.000 0.440 104 Q N 1.214 121.011 119.800 -0.005 0.000 2.046 104 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 104 Q C 1.357 177.356 176.000 -0.001 0.000 0.975 104 Q CA 0.761 56.564 55.803 -0.001 0.000 0.836 104 Q CB -0.581 28.159 28.738 0.004 0.000 0.896 104 Q HN 0.404 nan 8.270 nan 0.000 0.428 105 I N 1.788 122.359 120.570 0.002 0.000 3.185 105 I HA -0.188 3.982 4.170 -0.000 0.000 0.300 105 I C 1.137 177.237 176.117 -0.028 0.000 1.245 105 I CA 1.054 62.359 61.300 0.009 0.000 1.413 105 I CB -0.179 37.829 38.000 0.012 0.000 1.324 105 I HN 0.340 nan 8.210 nan 0.000 0.588 106 E N 1.390 121.564 120.200 -0.042 0.000 2.673 106 E HA 0.231 4.581 4.350 -0.000 0.000 0.215 106 E C -1.106 175.180 176.600 -0.523 0.000 0.935 106 E CA 0.054 56.307 56.400 -0.244 0.000 1.341 106 E CB 0.749 30.300 29.700 -0.248 0.000 1.277 106 E HN 0.397 nan 8.360 nan 0.000 0.667 107 F N 0.693 120.642 119.950 -0.002 0.000 2.581 107 F HA 0.674 5.201 4.527 -0.000 0.000 0.311 107 F C -0.637 175.162 175.800 -0.002 0.000 1.113 107 F CA -1.029 56.971 58.000 -0.001 0.000 0.935 107 F CB 2.104 41.104 39.000 -0.001 0.000 1.232 107 F HN -0.166 nan 8.300 nan 0.000 0.445 108 A N 3.609 126.534 122.820 0.174 0.000 2.381 108 A HA 0.721 5.041 4.320 -0.000 0.000 0.299 108 A C -0.715 176.918 177.584 0.082 0.000 1.049 108 A CA -0.797 51.298 52.037 0.096 0.000 0.715 108 A CB 1.437 20.466 19.000 0.049 0.000 1.222 108 A HN 0.541 nan 8.150 nan 0.000 0.428 109 K N 0.655 121.091 120.400 0.060 0.000 2.488 109 K HA 0.656 4.976 4.320 -0.000 0.000 0.255 109 K C 0.511 177.129 176.600 0.029 0.000 1.036 109 K CA -0.211 56.100 56.287 0.041 0.000 0.990 109 K CB 1.166 33.683 32.500 0.028 0.000 1.304 109 K HN 0.462 nan 8.250 nan 0.000 0.505 110 V N 0.065 119.992 119.914 0.021 0.000 3.219 110 V HA 0.012 4.132 4.120 -0.000 0.000 0.214 110 V C 0.678 176.779 176.094 0.012 0.000 1.433 110 V CA 0.178 62.488 62.300 0.016 0.000 1.301 110 V CB -0.234 31.599 31.823 0.015 0.000 1.160 110 V HN 0.785 nan 8.190 nan 0.000 0.505 111 I N 0.776 121.352 120.570 0.010 0.000 3.944 111 I HA -0.273 3.897 4.170 -0.000 0.000 0.142 111 I C -0.342 175.779 176.117 0.006 0.000 1.034 111 I CA 1.511 62.816 61.300 0.007 0.000 2.464 111 I CB -1.407 36.597 38.000 0.006 0.000 1.345 111 I HN 0.434 nan 8.210 nan 0.000 0.424 112 L N -1.111 120.115 121.223 0.005 0.000 2.470 112 L HA 0.824 5.164 4.340 -0.000 0.000 0.268 112 L C 0.088 176.960 176.870 0.003 0.000 0.964 112 L CA -0.253 54.590 54.840 0.004 0.000 0.839 112 L CB 1.753 43.814 42.059 0.003 0.000 1.276 112 L HN 0.983 nan 8.230 nan 0.000 0.403 113 A N 2.717 125.539 122.820 0.003 0.000 1.988 113 A HA 0.847 5.167 4.320 -0.000 0.000 0.198 113 A C 1.107 178.693 177.584 0.002 0.000 1.507 113 A CA 0.812 52.850 52.037 0.003 0.000 0.901 113 A CB 0.352 19.354 19.000 0.003 0.000 1.007 113 A HN 1.219 nan 8.150 nan 0.000 0.502 114 G N -0.689 108.113 108.800 0.003 0.000 2.302 114 G HA2 0.209 4.169 3.960 -0.000 0.000 0.108 114 G HA3 0.209 4.169 3.960 -0.000 0.000 0.108 114 G C -0.980 173.921 174.900 0.002 0.000 0.930 114 G CA -0.017 45.084 45.100 0.002 0.000 1.168 114 G HN 0.252 nan 8.290 nan 0.000 0.398 115 E N 0.054 120.255 120.200 0.002 0.000 2.739 115 E HA 0.222 4.572 4.350 -0.000 0.000 0.278 115 E C 0.944 177.545 176.600 0.002 0.000 0.978 115 E CA 1.102 57.503 56.400 0.002 0.000 0.978 115 E CB 1.712 31.413 29.700 0.002 0.000 0.982 115 E HN 0.790 nan 8.360 nan 0.000 0.469 116 V N 1.633 121.548 119.914 0.002 0.000 2.996 116 V HA -0.034 4.086 4.120 -0.000 0.000 0.235 116 V C 0.573 176.668 176.094 0.002 0.000 1.205 116 V CA 1.433 63.734 62.300 0.002 0.000 1.225 116 V CB -0.190 31.634 31.823 0.002 0.000 0.995 116 V HN 0.988 nan 8.190 nan 0.000 0.484 117 T N 1.079 115.634 114.554 0.001 0.000 1.832 117 T HA -0.370 3.980 4.350 -0.000 0.000 0.683 117 T C 0.671 175.372 174.700 0.001 0.000 1.001 117 T CA 1.879 63.980 62.100 0.001 0.000 3.410 117 T CB -2.015 66.853 68.868 0.001 0.000 1.978 117 T HN 1.076 nan 8.240 nan 0.000 0.420 118 T N 4.281 118.836 114.554 0.001 0.000 2.800 118 T HA 0.179 4.529 4.350 -0.000 0.000 0.283 118 T C -2.170 172.530 174.700 0.001 0.000 0.999 118 T CA -0.896 61.205 62.100 0.001 0.000 1.176 118 T CB 0.024 68.892 68.868 0.001 0.000 0.973 118 T HN 0.342 nan 8.240 nan 0.000 0.519 119 P HA 0.118 nan 4.420 nan 0.000 0.271 119 P C -0.090 177.211 177.300 0.002 0.000 1.601 119 P CA -0.193 62.908 63.100 0.002 0.000 0.856 119 P CB -0.440 31.261 31.700 0.001 0.000 1.820 120 V N -0.459 119.456 119.914 0.001 0.000 3.287 120 V HA 0.027 4.147 4.120 -0.000 0.000 0.306 120 V C 1.176 177.272 176.094 0.002 0.000 1.103 120 V CA 0.385 62.685 62.300 0.001 0.000 1.159 120 V CB 0.472 32.295 31.823 0.001 0.000 1.036 120 V HN 0.155 nan 8.190 nan 0.000 0.487 121 T N 2.085 116.640 114.554 0.002 0.000 2.771 121 T HA 0.458 4.808 4.350 -0.000 0.000 0.281 121 T C -0.504 174.198 174.700 0.003 0.000 0.982 121 T CA -0.625 61.477 62.100 0.002 0.000 0.978 121 T CB 0.926 69.796 68.868 0.002 0.000 0.930 121 T HN 0.822 nan 8.240 nan 0.000 0.447 122 V N 5.243 125.160 119.914 0.004 0.000 2.387 122 V HA 0.557 4.677 4.120 -0.000 0.000 0.260 122 V C 0.335 176.432 176.094 0.005 0.000 1.054 122 V CA -0.634 61.669 62.300 0.005 0.000 0.967 122 V CB -0.296 31.532 31.823 0.008 0.000 1.036 122 V HN 0.748 nan 8.190 nan 0.000 0.481 123 R N 3.936 124.438 120.500 0.003 0.000 2.294 123 R HA 0.569 4.909 4.340 -0.000 0.000 0.319 123 R C 1.152 177.452 176.300 0.000 0.000 0.984 123 R CA 0.014 56.114 56.100 0.002 0.000 0.861 123 R CB 1.599 31.898 30.300 -0.002 0.000 1.104 123 R HN 1.267 nan 8.270 nan 0.000 0.451 124 G N 2.343 111.145 108.800 0.003 0.000 2.153 124 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 124 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 124 G C 0.012 174.918 174.900 0.009 0.000 0.994 124 G CA 0.309 45.410 45.100 0.001 0.000 0.698 124 G HN 0.426 nan 8.290 nan 0.000 0.521 125 L N -1.981 119.254 121.223 0.020 0.000 2.464 125 L HA 0.876 5.216 4.340 -0.000 0.000 0.264 125 L C 0.828 177.727 176.870 0.048 0.000 1.062 125 L CA -1.482 53.379 54.840 0.035 0.000 0.935 125 L CB 1.062 43.136 42.059 0.026 0.000 1.603 125 L HN 0.019 nan 8.230 nan 0.000 0.528 126 R N 0.033 120.565 120.500 0.053 0.000 2.483 126 R HA 0.562 4.902 4.340 -0.000 0.000 0.303 126 R C -1.461 174.858 176.300 0.032 0.000 0.987 126 R CA -0.397 55.731 56.100 0.047 0.000 0.881 126 R CB 2.258 32.594 30.300 0.060 0.000 1.177 126 R HN 0.275 nan 8.270 nan 0.000 0.451 127 V N 3.396 123.324 119.914 0.023 0.000 2.459 127 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 127 V C 0.048 176.150 176.094 0.013 0.000 1.029 127 V CA -0.275 62.035 62.300 0.017 0.000 0.874 127 V CB 2.071 33.902 31.823 0.014 0.000 0.985 127 V HN 0.824 nan 8.190 nan 0.000 0.438 128 T N 6.095 120.655 114.554 0.010 0.000 2.856 128 T HA -0.000 4.350 4.350 -0.000 0.000 0.329 128 T C 1.346 176.049 174.700 0.006 0.000 1.094 128 T CA 0.671 62.775 62.100 0.007 0.000 1.112 128 T CB 0.297 69.168 68.868 0.005 0.000 1.009 128 T HN 0.942 nan 8.240 nan 0.000 0.550 129 K N 0.922 121.324 120.400 0.004 0.000 2.283 129 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 129 K C 2.145 178.747 176.600 0.003 0.000 1.048 129 K CA 1.340 57.629 56.287 0.004 0.000 0.948 129 K CB -0.283 32.218 32.500 0.002 0.000 0.742 129 K HN 0.617 nan 8.250 nan 0.000 0.458 130 G N 0.559 109.361 108.800 0.003 0.000 2.595 130 G HA2 0.049 4.009 3.960 -0.000 0.000 0.213 130 G HA3 0.049 4.009 3.960 -0.000 0.000 0.213 130 G C 1.558 176.460 174.900 0.003 0.000 1.141 130 G CA 0.301 45.403 45.100 0.003 0.000 0.806 130 G HN 0.387 nan 8.290 nan 0.000 0.530 131 A N 0.505 123.327 122.820 0.004 0.000 2.067 131 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 131 A C 2.192 179.779 177.584 0.006 0.000 1.156 131 A CA 1.306 53.346 52.037 0.005 0.000 0.683 131 A CB -0.246 18.758 19.000 0.006 0.000 0.808 131 A HN 0.303 nan 8.150 nan 0.000 0.455 132 R N -0.210 120.293 120.500 0.006 0.000 2.075 132 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 132 R C 1.791 178.094 176.300 0.005 0.000 1.114 132 R CA 1.114 57.218 56.100 0.006 0.000 0.972 132 R CB -0.241 30.063 30.300 0.007 0.000 0.869 132 R HN 0.363 nan 8.270 nan 0.000 0.437 133 A N -0.270 122.552 122.820 0.004 0.000 2.261 133 A HA 0.224 4.544 4.320 -0.000 0.000 0.208 133 A C 1.377 178.962 177.584 0.003 0.000 1.223 133 A CA 0.843 52.882 52.037 0.003 0.000 0.833 133 A CB -0.047 18.955 19.000 0.003 0.000 0.830 133 A HN 0.466 nan 8.150 nan 0.000 0.483 134 A N -1.262 121.560 122.820 0.003 0.000 2.419 134 A HA 0.478 4.798 4.320 -0.000 0.000 0.233 134 A C 1.466 179.052 177.584 0.003 0.000 1.217 134 A CA 0.512 52.551 52.037 0.003 0.000 0.944 134 A CB -0.047 18.955 19.000 0.003 0.000 1.025 134 A HN 0.526 nan 8.150 nan 0.000 0.524 135 I N -1.908 118.665 120.570 0.004 0.000 3.443 135 I HA 0.173 4.343 4.170 -0.000 0.000 0.277 135 I C 1.873 177.992 176.117 0.003 0.000 1.169 135 I CA 0.755 62.057 61.300 0.004 0.000 1.419 135 I CB 0.312 38.315 38.000 0.005 0.000 1.331 135 I HN 0.337 nan 8.210 nan 0.000 0.458 136 E N 1.078 121.280 120.200 0.004 0.000 2.152 136 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 136 E C 2.069 178.671 176.600 0.003 0.000 0.983 136 E CA 1.096 57.498 56.400 0.003 0.000 0.818 136 E CB 0.078 29.780 29.700 0.004 0.000 0.758 136 E HN 0.618 nan 8.360 nan 0.000 0.467 137 A N 1.179 124.001 122.820 0.003 0.000 1.854 137 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 137 A C 2.132 179.718 177.584 0.002 0.000 1.192 137 A CA 1.324 53.362 52.037 0.002 0.000 0.611 137 A CB -0.468 18.533 19.000 0.002 0.000 0.832 137 A HN 0.289 nan 8.150 nan 0.000 0.442 138 A N -0.659 122.162 122.820 0.002 0.000 2.346 138 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 138 A C 1.082 178.667 177.584 0.002 0.000 1.323 138 A CA 0.703 52.741 52.037 0.002 0.000 0.940 138 A CB -1.624 17.377 19.000 0.002 0.000 0.943 138 A HN 2.083 nan 8.150 nan 0.000 0.501 139 G N -1.595 107.206 108.800 0.002 0.000 3.292 139 G HA2 0.462 4.422 3.960 -0.000 0.000 0.636 139 G HA3 0.462 4.422 3.960 -0.000 0.000 0.636 139 G C 0.077 174.978 174.900 0.002 0.000 1.069 139 G CA -0.227 44.874 45.100 0.002 0.000 0.890 139 G HN 2.053 nan 8.290 nan 0.000 0.427 140 G N 0.859 109.661 108.800 0.002 0.000 2.387 140 G HA2 0.720 4.680 3.960 -0.000 0.000 0.294 140 G HA3 0.720 4.680 3.960 -0.000 0.000 0.294 140 G C -1.468 173.433 174.900 0.003 0.000 1.509 140 G CA -0.219 44.882 45.100 0.003 0.000 0.806 140 G HN 0.644 nan 8.290 nan 0.000 0.546 141 K N -0.119 120.283 120.400 0.003 0.000 2.426 141 K HA 0.747 5.067 4.320 -0.000 0.000 0.251 141 K C -1.489 175.113 176.600 0.004 0.000 0.941 141 K CA -0.843 55.446 56.287 0.003 0.000 0.808 141 K CB 2.231 34.733 32.500 0.003 0.000 1.265 141 K HN 0.321 nan 8.250 nan 0.000 0.432 142 I N 2.971 123.544 120.570 0.005 0.000 2.474 142 I HA 0.141 4.311 4.170 -0.000 0.000 0.294 142 I C 1.237 177.358 176.117 0.006 0.000 1.005 142 I CA -0.309 60.995 61.300 0.006 0.000 1.113 142 I CB 1.904 39.908 38.000 0.008 0.000 1.289 142 I HN 0.581 nan 8.210 nan 0.000 0.436 143 E N 4.401 124.605 120.200 0.007 0.000 2.516 143 E HA -0.115 4.235 4.350 -0.000 0.000 0.199 143 E C 0.439 177.044 176.600 0.008 0.000 1.069 143 E CA 0.307 56.711 56.400 0.006 0.000 0.876 143 E CB -0.047 29.656 29.700 0.005 0.000 0.843 143 E HN 0.624 nan 8.360 nan 0.000 0.530 144 E N 0.000 120.205 120.200 0.009 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.406 56.400 0.010 0.000 0.976 144 E CB 0.000 29.706 29.700 0.011 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440