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 3ofc_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 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 2.167 123.389 121.223 -0.001 0.000 2.633 3 L HA -0.033 4.307 4.340 0.000 0.000 0.235 3 L C 0.292 177.161 176.870 -0.001 0.000 1.163 3 L CA 1.751 56.590 54.840 -0.001 0.000 0.859 3 L CB -0.346 41.713 42.059 -0.001 0.000 0.973 3 L HN 0.383 nan 8.230 nan 0.000 0.451 4 N N -3.263 115.437 118.700 -0.001 0.000 2.387 4 N HA -0.035 4.705 4.740 0.000 0.000 0.259 4 N C 0.716 176.226 175.510 -0.001 0.000 1.369 4 N CA 0.438 53.487 53.050 -0.001 0.000 0.867 4 N CB 0.420 38.906 38.487 -0.001 0.000 1.341 4 N HN -0.034 nan 8.380 nan 0.000 0.495 5 T N -2.561 111.992 114.554 -0.001 0.000 2.986 5 T HA 0.250 4.600 4.350 0.000 0.000 0.264 5 T C 0.008 174.707 174.700 -0.001 0.000 0.964 5 T CA -0.286 61.813 62.100 -0.001 0.000 0.895 5 T CB -0.177 68.691 68.868 -0.001 0.000 1.163 5 T HN 0.077 nan 8.240 nan 0.000 0.517 6 L N 3.256 124.479 121.223 -0.001 0.000 2.265 6 L HA 0.785 5.125 4.340 0.000 0.000 0.288 6 L C 0.138 177.007 176.870 -0.001 0.000 1.058 6 L CA -0.856 53.983 54.840 -0.001 0.000 0.809 6 L CB 0.647 42.706 42.059 -0.001 0.000 1.179 6 L HN 0.226 nan 8.230 nan 0.000 0.429 7 S N 2.020 117.720 115.700 -0.001 0.000 2.704 7 S HA 0.930 5.400 4.470 0.000 0.000 0.305 7 S C -2.154 172.445 174.600 -0.001 0.000 1.107 7 S CA -1.052 57.147 58.200 -0.001 0.000 0.993 7 S CB 1.151 64.350 63.200 -0.001 0.000 1.110 7 S HN 0.682 nan 8.310 nan 0.000 0.534 8 P HA 0.515 nan 4.420 nan 0.000 0.281 8 P C -0.646 176.653 177.300 -0.001 0.000 1.264 8 P CA -0.549 62.550 63.100 -0.001 0.000 0.824 8 P CB 0.579 32.278 31.700 -0.001 0.000 1.092 9 A N 1.260 124.079 122.820 -0.001 0.000 2.567 9 A HA 0.072 4.392 4.320 0.000 0.000 0.240 9 A C 0.650 178.233 177.584 -0.001 0.000 1.053 9 A CA -0.015 52.021 52.037 -0.001 0.000 0.755 9 A CB -0.610 18.390 19.000 -0.001 0.000 0.978 9 A HN 0.644 nan 8.150 nan 0.000 0.507 10 E N 2.226 122.426 120.200 -0.001 0.000 2.529 10 E HA 0.299 4.649 4.350 0.000 0.000 0.259 10 E C 1.285 177.884 176.600 -0.001 0.000 0.966 10 E CA 1.436 57.836 56.400 -0.001 0.000 0.937 10 E CB -0.190 29.510 29.700 -0.001 0.000 0.923 10 E HN 1.814 nan 8.360 nan 0.000 0.468 11 G N 3.061 111.861 108.800 -0.001 0.000 2.184 11 G HA2 -0.390 3.570 3.960 0.000 0.000 0.264 11 G HA3 -0.390 3.570 3.960 0.000 0.000 0.264 11 G C 1.111 176.010 174.900 -0.001 0.000 0.975 11 G CA 1.239 46.339 45.100 -0.001 0.000 0.642 11 G HN 0.866 nan 8.290 nan 0.000 0.536 12 S N -0.072 115.627 115.700 -0.001 0.000 2.345 12 S HA 0.057 4.527 4.470 0.000 0.000 0.219 12 S C 1.395 175.994 174.600 -0.001 0.000 1.031 12 S CA 1.573 59.772 58.200 -0.001 0.000 0.984 12 S CB -0.065 63.135 63.200 -0.001 0.000 0.874 12 S HN 0.312 nan 8.310 nan 0.000 0.451 13 K N 2.822 123.221 120.400 -0.001 0.000 2.765 13 K HA 0.191 4.511 4.320 0.000 0.000 0.246 13 K C -0.189 176.410 176.600 -0.002 0.000 1.254 13 K CA -0.183 56.103 56.287 -0.002 0.000 1.219 13 K CB 0.364 32.863 32.500 -0.002 0.000 1.747 13 K HN 0.547 nan 8.250 nan 0.000 0.372 14 K N 0.650 121.049 120.400 -0.002 0.000 2.518 14 K HA 0.021 4.341 4.320 0.000 0.000 0.276 14 K C 0.929 177.528 176.600 -0.002 0.000 0.974 14 K CA 0.313 56.599 56.287 -0.002 0.000 0.986 14 K CB 0.620 33.119 32.500 -0.002 0.000 0.901 14 K HN 0.238 nan 8.250 nan 0.000 0.497 15 A N 3.299 126.118 122.820 -0.002 0.000 3.212 15 A HA 0.142 4.462 4.320 0.000 0.000 0.212 15 A C 0.914 178.496 177.584 -0.003 0.000 0.681 15 A CA 1.238 53.274 52.037 -0.002 0.000 1.252 15 A CB -1.386 17.613 19.000 -0.002 0.000 0.770 15 A HN 1.292 nan 8.150 nan 0.000 0.494 16 G N -1.650 107.149 108.800 -0.003 0.000 1.837 16 G HA2 0.377 4.337 3.960 0.000 0.000 0.207 16 G HA3 0.377 4.337 3.960 0.000 0.000 0.207 16 G C -0.830 174.068 174.900 -0.004 0.000 1.659 16 G CA -0.300 44.798 45.100 -0.003 0.000 0.956 16 G HN 0.623 nan 8.290 nan 0.000 0.655 17 K N 1.508 121.906 120.400 -0.004 0.000 2.524 17 K HA 0.136 4.456 4.320 0.000 0.000 0.279 17 K C 1.174 177.770 176.600 -0.006 0.000 0.993 17 K CA 0.387 56.671 56.287 -0.005 0.000 1.030 17 K CB 1.278 33.774 32.500 -0.005 0.000 0.891 17 K HN 0.562 nan 8.250 nan 0.000 0.488 18 R N 1.831 122.327 120.500 -0.006 0.000 2.125 18 R HA 0.209 4.549 4.340 0.000 0.000 0.195 18 R C -0.048 176.247 176.300 -0.008 0.000 1.138 18 R CA -0.085 56.011 56.100 -0.006 0.000 1.123 18 R CB -0.046 30.251 30.300 -0.006 0.000 1.049 18 R HN 0.694 nan 8.270 nan 0.000 0.503 19 L N -0.492 120.726 121.223 -0.008 0.000 0.762 19 L HA -0.218 4.122 4.340 0.000 0.000 0.363 19 L C -0.024 176.839 176.870 -0.012 0.000 1.004 19 L CA 0.503 55.336 54.840 -0.011 0.000 1.223 19 L CB -0.380 41.672 42.059 -0.012 0.000 0.295 19 L HN 0.598 nan 8.230 nan 0.000 0.182 20 G N 2.853 111.644 108.800 -0.014 0.000 2.131 20 G HA2 -0.194 3.766 3.960 0.000 0.000 0.223 20 G HA3 -0.194 3.766 3.960 0.000 0.000 0.223 20 G C 0.123 175.016 174.900 -0.011 0.000 0.990 20 G CA 0.199 45.290 45.100 -0.015 0.000 0.671 20 G HN 0.879 nan 8.290 nan 0.000 0.521 21 R N 0.363 120.858 120.500 -0.009 0.000 2.989 21 R HA 0.575 4.915 4.340 0.000 0.000 0.340 21 R C 0.953 177.250 176.300 -0.005 0.000 1.205 21 R CA 0.066 56.162 56.100 -0.006 0.000 1.235 21 R CB -0.031 30.265 30.300 -0.006 0.000 1.394 21 R HN 1.793 nan 8.270 nan 0.000 0.598 22 G N 0.225 109.022 108.800 -0.005 0.000 2.712 22 G HA2 -0.221 3.739 3.960 0.000 0.000 0.683 22 G HA3 -0.221 3.739 3.960 0.000 0.000 0.683 22 G C 0.864 175.763 174.900 -0.002 0.000 1.320 22 G CA -0.515 44.583 45.100 -0.002 0.000 0.847 22 G HN 0.175 nan 8.290 nan 0.000 0.553 23 I N 1.193 121.763 120.570 0.001 0.000 2.110 23 I HA -0.088 4.082 4.170 0.000 0.000 0.236 23 I C 3.140 179.258 176.117 0.002 0.000 1.068 23 I CA 2.079 63.380 61.300 0.002 0.000 1.333 23 I CB -0.907 37.096 38.000 0.004 0.000 1.054 23 I HN 0.826 nan 8.210 nan 0.000 0.402 24 G N 0.928 109.729 108.800 0.002 0.000 2.507 24 G HA2 -0.358 3.602 3.960 0.000 0.000 0.221 24 G HA3 -0.358 3.602 3.960 0.000 0.000 0.221 24 G C 1.775 176.675 174.900 0.000 0.000 1.119 24 G CA 1.383 46.484 45.100 0.001 0.000 0.751 24 G HN 0.539 nan 8.290 nan 0.000 0.574 25 S N -0.120 115.579 115.700 -0.001 0.000 2.387 25 S HA 0.211 4.681 4.470 0.000 0.000 0.230 25 S C 1.928 176.527 174.600 -0.001 0.000 1.035 25 S CA 1.621 59.820 58.200 -0.002 0.000 1.014 25 S CB -0.365 62.834 63.200 -0.003 0.000 0.836 25 S HN 1.815 nan 8.310 nan 0.000 0.466 26 G N 1.367 110.166 108.800 -0.001 0.000 3.185 26 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 26 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 26 G C -0.459 174.439 174.900 -0.003 0.000 1.754 26 G CA -0.392 44.708 45.100 -0.001 0.000 1.225 26 G HN 1.053 nan 8.290 nan 0.000 0.539 27 L N 2.739 123.959 121.223 -0.006 0.000 2.694 27 L HA 0.578 4.918 4.340 0.000 0.000 0.287 27 L C 1.009 177.872 176.870 -0.013 0.000 1.249 27 L CA 0.380 55.213 54.840 -0.010 0.000 1.177 27 L CB -1.159 40.893 42.059 -0.011 0.000 1.435 27 L HN 1.293 nan 8.230 nan 0.000 0.440 28 G N 1.122 109.914 108.800 -0.014 0.000 2.612 28 G HA2 0.539 4.499 3.960 0.000 0.000 0.298 28 G HA3 0.539 4.499 3.960 0.000 0.000 0.298 28 G C -0.881 174.006 174.900 -0.021 0.000 1.336 28 G CA -1.035 44.056 45.100 -0.015 0.000 0.953 28 G HN 0.604 nan 8.290 nan 0.000 0.482 29 K N 0.207 120.592 120.400 -0.024 0.000 7.012 29 K HA -0.272 4.048 4.320 0.000 0.000 0.677 29 K C 0.873 177.432 176.600 -0.067 0.000 2.516 29 K CA 1.896 58.160 56.287 -0.038 0.000 1.841 29 K CB -0.453 32.032 32.500 -0.026 0.000 1.900 29 K HN 2.486 nan 8.250 nan 0.000 0.293 30 T N 0.526 115.027 114.554 -0.089 0.000 7.578 30 T HA -0.227 4.123 4.350 0.000 0.000 0.299 30 T C 1.215 175.866 174.700 -0.083 0.000 2.097 30 T CA 2.246 64.270 62.100 -0.126 0.000 3.248 30 T CB -2.359 66.361 68.868 -0.246 0.000 2.014 30 T HN 2.330 nan 8.240 nan 0.000 1.198 31 G N 1.352 110.119 108.800 -0.054 0.000 2.458 31 G HA2 0.214 4.174 3.960 0.000 0.000 0.300 31 G HA3 0.214 4.174 3.960 0.000 0.000 0.300 31 G C 1.920 176.799 174.900 -0.035 0.000 0.870 31 G CA 0.906 45.984 45.100 -0.037 0.000 0.987 31 G HN 2.495 nan 8.290 nan 0.000 0.503 32 G N -0.477 108.300 108.800 -0.039 0.000 2.168 32 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 32 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 32 G C 1.130 176.013 174.900 -0.028 0.000 0.997 32 G CA 1.098 46.181 45.100 -0.028 0.000 0.708 32 G HN 1.457 nan 8.290 nan 0.000 0.520 33 R N -0.011 120.464 120.500 -0.042 0.000 2.362 33 R HA 0.494 4.834 4.340 0.000 0.000 0.227 33 R C 1.387 177.664 176.300 -0.038 0.000 0.905 33 R CA 0.661 56.741 56.100 -0.034 0.000 1.067 33 R CB 0.094 30.374 30.300 -0.033 0.000 1.078 33 R HN 1.638 nan 8.270 nan 0.000 0.516 34 G N 1.296 110.059 108.800 -0.062 0.000 2.527 34 G HA2 -0.291 3.669 3.960 0.000 0.000 0.227 34 G HA3 -0.291 3.669 3.960 0.000 0.000 0.227 34 G C -1.328 173.497 174.900 -0.125 0.000 1.291 34 G CA -0.366 44.709 45.100 -0.042 0.000 0.904 34 G HN 0.532 nan 8.290 nan 0.000 0.577 35 H N 1.494 120.567 119.070 0.005 0.000 2.638 35 H HA 0.576 5.132 4.556 0.000 0.000 0.317 35 H C 0.638 175.969 175.328 0.005 0.000 1.006 35 H CA 0.110 56.160 56.048 0.004 0.000 1.222 35 H CB 0.897 30.661 29.762 0.004 0.000 1.419 35 H HN 0.855 nan 8.280 nan 0.000 0.489 36 K N 1.540 122.000 120.400 0.099 0.000 1.394 36 K HA -0.159 4.161 4.320 0.000 0.000 0.710 36 K C 0.137 176.762 176.600 0.042 0.000 1.860 36 K CA 0.863 57.188 56.287 0.064 0.000 1.178 36 K CB -0.755 31.790 32.500 0.075 0.000 2.111 36 K HN 1.069 nan 8.250 nan 0.000 0.526 37 G N 0.061 108.881 108.800 0.033 0.000 2.719 37 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 37 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 37 G C 0.215 175.124 174.900 0.015 0.000 1.201 37 G CA 0.670 45.785 45.100 0.027 0.000 0.768 37 G HN 0.743 nan 8.290 nan 0.000 0.629 38 Q N 0.001 119.809 119.800 0.013 0.000 2.268 38 Q HA -0.170 4.170 4.340 0.000 0.000 0.210 38 Q C 2.304 178.303 176.000 -0.001 0.000 0.988 38 Q CA 2.018 57.822 55.803 0.003 0.000 0.883 38 Q CB -0.137 28.601 28.738 0.001 0.000 0.911 38 Q HN 0.635 nan 8.270 nan 0.000 0.430 39 K N 0.316 120.720 120.400 0.007 0.000 2.228 39 K HA -0.026 4.294 4.320 0.000 0.000 0.202 39 K C 1.608 178.207 176.600 -0.002 0.000 1.051 39 K CA 0.675 56.965 56.287 0.005 0.000 0.960 39 K CB 0.130 32.638 32.500 0.014 0.000 0.743 39 K HN 0.292 nan 8.250 nan 0.000 0.458 40 S N 0.515 116.213 115.700 -0.003 0.000 2.423 40 S HA 0.131 4.601 4.470 0.000 0.000 0.244 40 S C -0.082 174.511 174.600 -0.012 0.000 1.267 40 S CA -0.537 57.656 58.200 -0.012 0.000 0.988 40 S CB 0.372 63.562 63.200 -0.017 0.000 0.978 40 S HN 0.201 nan 8.310 nan 0.000 0.506 41 R N -0.705 119.786 120.500 -0.014 0.000 1.181 41 R HA -0.094 4.246 4.340 0.000 0.000 0.422 41 R C -0.558 175.733 176.300 -0.015 0.000 1.335 41 R CA 0.553 56.645 56.100 -0.013 0.000 1.047 41 R CB -1.930 28.363 30.300 -0.011 0.000 3.189 41 R HN 0.885 nan 8.270 nan 0.000 0.504 42 S N 1.373 117.064 115.700 -0.015 0.000 2.571 42 S HA 0.331 4.801 4.470 0.000 0.000 0.297 42 S C 1.028 175.618 174.600 -0.016 0.000 1.234 42 S CA 1.323 59.514 58.200 -0.015 0.000 1.120 42 S CB 0.055 63.247 63.200 -0.013 0.000 0.923 42 S HN 1.445 nan 8.310 nan 0.000 0.504 43 G N 3.747 112.537 108.800 -0.017 0.000 2.587 43 G HA2 0.074 4.034 3.960 0.000 0.000 0.274 43 G HA3 0.074 4.034 3.960 0.000 0.000 0.274 43 G C 0.069 174.954 174.900 -0.024 0.000 1.046 43 G CA -0.237 44.850 45.100 -0.020 0.000 1.308 43 G HN 1.272 nan 8.290 nan 0.000 0.529 44 G N -0.353 108.433 108.800 -0.024 0.000 2.733 44 G HA2 1.049 5.009 3.960 0.000 0.000 0.289 44 G HA3 1.049 5.009 3.960 0.000 0.000 0.289 44 G C 0.199 175.084 174.900 -0.025 0.000 1.473 44 G CA 0.828 45.913 45.100 -0.026 0.000 1.123 44 G HN 2.156 nan 8.290 nan 0.000 0.544 45 G N -0.864 107.913 108.800 -0.038 0.000 2.345 45 G HA2 0.637 4.598 3.960 0.000 0.000 0.285 45 G HA3 0.637 4.598 3.960 0.000 0.000 0.285 45 G C -1.147 173.708 174.900 -0.075 0.000 1.297 45 G CA 0.538 45.617 45.100 -0.035 0.000 0.875 45 G HN 1.946 nan 8.290 nan 0.000 0.506 46 V N -2.167 117.711 119.914 -0.060 0.000 2.962 46 V HA 0.907 5.027 4.120 0.000 0.000 0.313 46 V C 0.284 176.346 176.094 -0.053 0.000 1.099 46 V CA -0.789 61.432 62.300 -0.130 0.000 0.971 46 V CB 1.540 33.322 31.823 -0.068 0.000 1.028 46 V HN 1.477 nan 8.190 nan 0.000 0.430 47 R N 1.423 121.876 120.500 -0.079 0.000 2.756 47 R HA 0.337 4.677 4.340 0.000 0.000 0.264 47 R C -0.156 176.178 176.300 0.057 0.000 1.026 47 R CA -0.427 55.671 56.100 -0.004 0.000 1.121 47 R CB 0.065 30.372 30.300 0.012 0.000 0.999 47 R HN 0.742 nan 8.270 nan 0.000 0.449 48 R N 1.140 121.648 120.500 0.012 0.000 2.583 48 R HA 0.151 4.491 4.340 0.000 0.000 0.274 48 R C 1.324 177.618 176.300 -0.010 0.000 0.998 48 R CA 1.272 57.368 56.100 -0.007 0.000 1.081 48 R CB -0.044 30.224 30.300 -0.054 0.000 0.940 48 R HN 0.977 nan 8.270 nan 0.000 0.413 49 G N 2.147 110.952 108.800 0.009 0.000 2.383 49 G HA2 -0.347 3.613 3.960 0.000 0.000 0.229 49 G HA3 -0.347 3.613 3.960 0.000 0.000 0.229 49 G C 0.200 175.215 174.900 0.191 0.000 1.089 49 G CA -0.016 45.094 45.100 0.016 0.000 0.640 49 G HN 0.590 nan 8.290 nan 0.000 0.510 50 F N 3.480 123.477 119.950 0.078 0.000 2.635 50 F HA 0.368 4.895 4.527 0.000 0.000 0.379 50 F C 1.018 176.859 175.800 0.068 0.000 1.094 50 F CA 1.329 59.383 58.000 0.089 0.000 1.300 50 F CB 0.492 39.525 39.000 0.055 0.000 1.035 50 F HN 0.410 nan 8.300 nan 0.000 0.581 51 E N 5.097 124.935 120.200 -0.603 0.000 3.074 51 E HA 0.475 4.825 4.350 0.000 0.000 0.287 51 E C 0.273 176.574 176.600 -0.499 0.000 1.194 51 E CA -0.424 55.758 56.400 -0.363 0.000 0.836 51 E CB 0.349 29.963 29.700 -0.143 0.000 1.468 51 E HN 1.013 nan 8.360 nan 0.000 0.383 52 G N 1.427 109.897 108.800 -0.550 0.000 2.598 52 G HA2 -0.391 3.569 3.960 0.000 0.000 0.269 52 G HA3 -0.391 3.569 3.960 0.000 0.000 0.269 52 G C 0.849 175.358 174.900 -0.653 0.000 1.289 52 G CA -0.071 44.818 45.100 -0.352 0.000 0.926 52 G HN 0.724 nan 8.290 nan 0.000 0.567 53 G N -0.494 108.167 108.800 -0.232 0.000 2.421 53 G HA2 0.157 4.117 3.960 0.000 0.000 0.217 53 G HA3 0.157 4.117 3.960 0.000 0.000 0.217 53 G C 0.972 175.759 174.900 -0.188 0.000 1.143 53 G CA 1.406 46.410 45.100 -0.159 0.000 0.784 53 G HN 1.162 nan 8.290 nan 0.000 0.541 54 Q N -0.058 119.639 119.800 -0.172 0.000 2.492 54 Q HA -0.053 4.287 4.340 0.000 0.000 0.366 54 Q C 0.309 176.228 176.000 -0.136 0.000 1.172 54 Q CA -0.159 55.567 55.803 -0.128 0.000 1.089 54 Q CB 0.156 28.827 28.738 -0.112 0.000 1.174 54 Q HN 0.267 nan 8.270 nan 0.000 0.421 55 M N 6.765 126.308 119.600 -0.096 0.000 2.246 55 M HA 0.230 4.710 4.480 0.000 0.000 0.350 55 M C -2.260 173.981 176.300 -0.098 0.000 1.406 55 M CA -1.212 54.028 55.300 -0.101 0.000 1.089 55 M CB 0.900 33.450 32.600 -0.083 0.000 1.782 55 M HN 0.396 nan 8.290 nan 0.000 0.457 56 P HA 0.079 nan 4.420 nan 0.000 0.279 56 P C 0.381 177.669 177.300 -0.019 0.000 1.239 56 P CA -0.544 62.538 63.100 -0.030 0.000 0.789 56 P CB 0.774 32.517 31.700 0.073 0.000 0.933 57 L N 4.358 125.629 121.223 0.080 0.000 2.011 57 L HA -0.240 4.100 4.340 0.000 0.000 0.225 57 L C 1.862 178.796 176.870 0.107 0.000 1.084 57 L CA 2.054 56.947 54.840 0.088 0.000 0.791 57 L CB -1.854 40.273 42.059 0.113 0.000 0.898 57 L HN 0.544 nan 8.230 nan 0.000 0.440 58 Y N -1.730 118.578 120.300 0.014 0.000 2.572 58 Y HA 0.064 4.614 4.550 0.000 0.000 0.340 58 Y C 1.584 177.494 175.900 0.018 0.000 1.224 58 Y CA 0.040 58.152 58.100 0.019 0.000 1.260 58 Y CB -0.418 38.053 38.460 0.017 0.000 1.078 58 Y HN 0.166 nan 8.280 nan 0.000 0.491 59 R N 0.001 120.331 120.500 -0.284 0.000 2.840 59 R HA 0.191 4.531 4.340 0.000 0.000 0.173 59 R C 1.926 178.157 176.300 -0.115 0.000 0.791 59 R CA 0.193 56.131 56.100 -0.270 0.000 1.069 59 R CB -0.160 29.906 30.300 -0.389 0.000 1.537 59 R HN 0.301 nan 8.270 nan 0.000 0.609 60 R N 0.813 121.263 120.500 -0.084 0.000 2.096 60 R HA -0.067 4.273 4.340 0.000 0.000 0.240 60 R C 0.345 176.640 176.300 -0.009 0.000 1.139 60 R CA 1.157 57.235 56.100 -0.038 0.000 0.952 60 R CB -0.391 29.896 30.300 -0.022 0.000 0.854 60 R HN -0.082 nan 8.270 nan 0.000 0.436 61 L N 1.972 123.203 121.223 0.014 0.000 2.395 61 L HA 0.246 4.586 4.340 0.000 0.000 0.269 61 L C -1.804 175.103 176.870 0.060 0.000 1.133 61 L CA -2.379 52.490 54.840 0.049 0.000 0.812 61 L CB 0.156 42.265 42.059 0.082 0.000 1.125 61 L HN 0.045 nan 8.230 nan 0.000 0.452 62 P HA 0.307 nan 4.420 nan 0.000 0.287 62 P C -0.868 176.532 177.300 0.167 0.000 1.270 62 P CA -0.793 62.365 63.100 0.098 0.000 0.844 62 P CB 1.390 33.145 31.700 0.091 0.000 1.068 63 K N 0.929 121.396 120.400 0.113 0.000 2.156 63 K HA 0.263 4.583 4.320 0.000 0.000 0.242 63 K C 0.365 177.092 176.600 0.213 0.000 1.033 63 K CA 0.256 56.587 56.287 0.074 0.000 0.878 63 K CB 0.018 32.523 32.500 0.009 0.000 1.057 63 K HN 0.619 nan 8.250 nan 0.000 0.505 64 F N -3.875 116.103 119.950 0.047 0.000 3.266 64 F HA 0.250 4.777 4.527 0.000 0.000 0.360 64 F C 0.471 176.321 175.800 0.083 0.000 1.242 64 F CA -0.486 57.548 58.000 0.057 0.000 0.887 64 F CB -0.685 38.343 39.000 0.046 0.000 1.656 64 F HN 0.589 nan 8.300 nan 0.000 0.491 65 G N 1.734 110.426 108.800 -0.180 0.000 2.311 65 G HA2 0.265 4.225 3.960 0.000 0.000 0.274 65 G HA3 0.265 4.225 3.960 0.000 0.000 0.274 65 G C -0.508 174.519 174.900 0.211 0.000 1.511 65 G CA 0.933 45.993 45.100 -0.066 0.000 1.041 65 G HN 1.157 nan 8.290 nan 0.000 0.527 66 F N -1.169 118.770 119.950 -0.018 0.000 2.256 66 F HA 0.010 4.537 4.527 0.000 0.000 0.482 66 F C -0.797 175.008 175.800 0.008 0.000 1.223 66 F CA -0.595 57.410 58.000 0.008 0.000 1.519 66 F CB -1.070 37.949 39.000 0.032 0.000 2.499 66 F HN 0.615 nan 8.300 nan 0.000 0.715 67 T N 5.181 119.732 114.554 -0.005 0.000 2.907 67 T HA 0.492 4.842 4.350 0.000 0.000 0.284 67 T C 0.898 175.479 174.700 -0.199 0.000 1.004 67 T CA 0.191 62.186 62.100 -0.176 0.000 1.063 67 T CB 1.794 70.635 68.868 -0.044 0.000 0.992 67 T HN 0.785 nan 8.240 nan 0.000 0.483 68 S N 2.271 117.827 115.700 -0.239 0.000 2.406 68 S HA -0.021 4.449 4.470 0.000 0.000 0.224 68 S C 1.593 176.195 174.600 0.004 0.000 1.030 68 S CA 1.036 59.144 58.200 -0.152 0.000 0.958 68 S CB -0.340 62.763 63.200 -0.161 0.000 0.811 68 S HN 0.803 nan 8.310 nan 0.000 0.489 69 R N -0.389 120.113 120.500 0.004 0.000 2.248 69 R HA -0.250 4.090 4.340 0.000 0.000 0.154 69 R C 1.723 178.051 176.300 0.048 0.000 0.881 69 R CA 1.994 58.114 56.100 0.033 0.000 1.877 69 R CB -1.767 28.567 30.300 0.057 0.000 0.832 69 R HN 0.470 nan 8.270 nan 0.000 0.665 70 K N 0.805 121.244 120.400 0.065 0.000 2.155 70 K HA 0.081 4.401 4.320 0.000 0.000 0.203 70 K C 2.107 178.764 176.600 0.095 0.000 1.052 70 K CA 1.196 57.547 56.287 0.108 0.000 0.948 70 K CB -0.064 32.502 32.500 0.111 0.000 0.728 70 K HN 0.373 nan 8.250 nan 0.000 0.448 71 A N 1.310 124.153 122.820 0.038 0.000 1.917 71 A HA -0.185 4.135 4.320 0.000 0.000 0.219 71 A C 2.308 179.910 177.584 0.029 0.000 1.182 71 A CA 2.008 54.058 52.037 0.021 0.000 0.633 71 A CB -0.937 18.048 19.000 -0.026 0.000 0.819 71 A HN 0.444 nan 8.150 nan 0.000 0.448 72 A N -0.097 122.734 122.820 0.019 0.000 2.139 72 A HA -0.010 4.310 4.320 0.000 0.000 0.221 72 A C 1.611 179.204 177.584 0.015 0.000 1.159 72 A CA 1.474 53.518 52.037 0.011 0.000 0.662 72 A CB -0.796 18.208 19.000 0.006 0.000 0.796 72 A HN 1.120 nan 8.150 nan 0.000 0.463 73 I N -3.041 117.551 120.570 0.036 0.000 3.658 73 I HA 0.275 4.445 4.170 0.000 0.000 0.328 73 I C -0.249 175.904 176.117 0.061 0.000 1.567 73 I CA -0.178 61.129 61.300 0.012 0.000 1.078 73 I CB 0.383 38.362 38.000 -0.035 0.000 1.267 73 I HN 0.032 nan 8.210 nan 0.000 0.495 74 T N -0.438 114.177 114.554 0.103 0.000 2.841 74 T HA 0.903 5.253 4.350 0.000 0.000 0.283 74 T C -0.336 174.407 174.700 0.072 0.000 1.000 74 T CA -0.579 61.607 62.100 0.144 0.000 0.977 74 T CB 2.511 71.481 68.868 0.170 0.000 0.979 74 T HN 0.319 nan 8.240 nan 0.000 0.446 75 A N 2.306 125.164 122.820 0.064 0.000 2.527 75 A HA 0.840 5.160 4.320 0.000 0.000 0.293 75 A C -0.465 177.140 177.584 0.035 0.000 1.117 75 A CA -1.127 50.932 52.037 0.036 0.000 0.723 75 A CB 1.399 20.412 19.000 0.021 0.000 1.313 75 A HN 0.999 nan 8.150 nan 0.000 0.411 76 E N -0.114 120.099 120.200 0.023 0.000 2.222 76 E HA 0.664 5.014 4.350 0.000 0.000 0.272 76 E C -1.593 175.016 176.600 0.015 0.000 0.982 76 E CA -0.612 55.799 56.400 0.019 0.000 0.842 76 E CB 1.541 31.250 29.700 0.014 0.000 1.144 76 E HN 0.292 nan 8.360 nan 0.000 0.397 77 I N 2.215 122.793 120.570 0.015 0.000 2.563 77 I HA 0.203 4.373 4.170 0.000 0.000 0.276 77 I C -0.122 176.000 176.117 0.009 0.000 1.074 77 I CA -0.439 60.868 61.300 0.011 0.000 1.124 77 I CB 1.213 39.221 38.000 0.013 0.000 1.225 77 I HN 0.398 nan 8.210 nan 0.000 0.482 78 R N 4.603 125.108 120.500 0.007 0.000 2.619 78 R HA 0.057 4.397 4.340 0.000 0.000 0.268 78 R C 0.968 177.272 176.300 0.005 0.000 0.990 78 R CA -0.038 56.065 56.100 0.006 0.000 1.092 78 R CB 0.521 30.823 30.300 0.004 0.000 0.935 78 R HN 0.596 nan 8.270 nan 0.000 0.415 79 L N 1.770 122.995 121.223 0.005 0.000 2.265 79 L HA -0.217 4.123 4.340 0.000 0.000 0.215 79 L C 2.507 179.379 176.870 0.004 0.000 1.117 79 L CA 1.481 56.324 54.840 0.005 0.000 0.782 79 L CB -0.503 41.559 42.059 0.004 0.000 0.914 79 L HN 0.819 nan 8.230 nan 0.000 0.441 80 S N -1.368 114.334 115.700 0.003 0.000 2.368 80 S HA -0.115 4.355 4.470 0.000 0.000 0.225 80 S C 0.815 175.417 174.600 0.003 0.000 1.030 80 S CA 0.506 58.707 58.200 0.003 0.000 0.999 80 S CB -0.506 62.696 63.200 0.002 0.000 0.844 80 S HN 0.336 nan 8.310 nan 0.000 0.459 81 D N 1.831 122.233 120.400 0.003 0.000 2.352 81 D HA 0.178 4.818 4.640 0.000 0.000 0.238 81 D C 1.408 177.710 176.300 0.003 0.000 1.286 81 D CA 0.715 54.717 54.000 0.003 0.000 0.923 81 D CB 0.643 41.445 40.800 0.003 0.000 1.146 81 D HN 0.489 nan 8.370 nan 0.000 0.471 82 L N -2.203 119.022 121.223 0.003 0.000 4.342 82 L HA -0.336 4.004 4.340 0.000 0.000 0.395 82 L C 1.045 177.917 176.870 0.003 0.000 0.764 82 L CA 1.537 56.379 54.840 0.004 0.000 2.417 82 L CB -1.452 40.610 42.059 0.005 0.000 1.210 82 L HN 0.422 nan 8.230 nan 0.000 0.626 83 A N 0.776 123.597 122.820 0.003 0.000 2.169 83 A HA 0.034 4.354 4.320 0.000 0.000 0.212 83 A C 1.535 179.120 177.584 0.002 0.000 1.153 83 A CA 1.154 53.193 52.037 0.002 0.000 0.756 83 A CB -0.253 18.748 19.000 0.002 0.000 0.813 83 A HN 0.770 nan 8.150 nan 0.000 0.471 84 K N -1.242 119.159 120.400 0.001 0.000 2.592 84 K HA 0.412 4.732 4.320 0.000 0.000 0.203 84 K C 0.428 177.028 176.600 0.001 0.000 1.070 84 K CA 0.056 56.343 56.287 0.001 0.000 1.062 84 K CB 0.282 32.782 32.500 0.001 0.000 0.814 84 K HN -0.049 nan 8.250 nan 0.000 0.502 85 V N 1.519 121.433 119.914 0.001 0.000 2.871 85 V HA -0.090 4.030 4.120 0.000 0.000 0.256 85 V C 0.235 176.329 176.094 0.000 0.000 1.082 85 V CA 1.430 63.730 62.300 0.001 0.000 1.105 85 V CB -0.753 31.071 31.823 0.001 0.000 0.713 85 V HN 0.782 nan 8.190 nan 0.000 0.473 86 E N -0.187 120.013 120.200 0.000 0.000 4.675 86 E HA -0.034 4.316 4.350 0.000 0.000 0.163 86 E C -0.086 176.514 176.600 0.000 0.000 1.720 86 E CA 0.542 56.942 56.400 0.000 0.000 1.052 86 E CB -1.360 28.340 29.700 -0.001 0.000 1.047 86 E HN 1.158 nan 8.360 nan 0.000 0.344 87 G N 1.639 110.439 108.800 0.001 0.000 3.071 87 G HA2 0.250 4.210 3.960 0.000 0.000 0.620 87 G HA3 0.250 4.210 3.960 0.000 0.000 0.620 87 G C 0.819 175.720 174.900 0.002 0.000 1.204 87 G CA 0.180 45.281 45.100 0.001 0.000 1.200 87 G HN 1.052 nan 8.290 nan 0.000 0.530 88 G N 0.595 109.396 108.800 0.002 0.000 2.942 88 G HA2 -0.089 3.871 3.960 0.000 0.000 0.244 88 G HA3 -0.089 3.871 3.960 0.000 0.000 0.244 88 G C 1.363 176.265 174.900 0.003 0.000 1.096 88 G CA 2.098 47.199 45.100 0.002 0.000 0.731 88 G HN 2.019 nan 8.290 nan 0.000 0.653 89 V N 0.761 120.677 119.914 0.003 0.000 2.498 89 V HA 0.509 4.629 4.120 0.000 0.000 0.279 89 V C 0.173 176.270 176.094 0.004 0.000 1.048 89 V CA -0.725 61.577 62.300 0.004 0.000 0.967 89 V CB 1.671 33.496 31.823 0.004 0.000 0.988 89 V HN 0.128 nan 8.190 nan 0.000 0.473 90 V N 7.727 127.644 119.914 0.006 0.000 2.338 90 V HA 0.263 4.383 4.120 0.000 0.000 0.255 90 V C 0.442 176.541 176.094 0.008 0.000 1.082 90 V CA -0.312 61.992 62.300 0.006 0.000 0.951 90 V CB 0.462 32.289 31.823 0.008 0.000 1.102 90 V HN 0.906 nan 8.190 nan 0.000 0.489 91 D N 2.624 123.027 120.400 0.006 0.000 2.377 91 D HA 0.216 4.856 4.640 0.000 0.000 0.245 91 D C 1.307 177.611 176.300 0.007 0.000 1.196 91 D CA -0.272 53.731 54.000 0.006 0.000 0.962 91 D CB 1.536 42.337 40.800 0.002 0.000 1.127 91 D HN 0.288 nan 8.370 nan 0.000 0.471 92 L N 0.915 122.143 121.223 0.008 0.000 2.349 92 L HA -0.174 4.166 4.340 0.000 0.000 0.220 92 L C 1.571 178.437 176.870 -0.007 0.000 1.130 92 L CA 0.991 55.836 54.840 0.008 0.000 0.791 92 L CB -0.395 41.670 42.059 0.010 0.000 0.918 92 L HN 0.428 nan 8.230 nan 0.000 0.444 93 N N -3.456 115.238 118.700 -0.009 0.000 2.129 93 N HA 0.079 4.819 4.740 0.000 0.000 0.125 93 N C 0.894 176.399 175.510 -0.009 0.000 1.571 93 N CA 0.238 53.279 53.050 -0.015 0.000 1.136 93 N CB 0.643 39.118 38.487 -0.020 0.000 1.205 93 N HN -0.227 nan 8.380 nan 0.000 0.298 94 T N 0.632 115.181 114.554 -0.009 0.000 12.566 94 T HA -0.256 4.094 4.350 0.000 0.000 0.419 94 T C 1.465 176.162 174.700 -0.004 0.000 1.442 94 T CA 2.221 64.318 62.100 -0.005 0.000 2.381 94 T CB -1.593 67.274 68.868 -0.003 0.000 2.842 94 T HN 0.430 nan 8.240 nan 0.000 0.781 95 L N 1.170 122.391 121.223 -0.003 0.000 2.011 95 L HA -0.287 4.053 4.340 0.000 0.000 0.225 95 L C 2.596 179.463 176.870 -0.005 0.000 1.084 95 L CA 2.851 57.690 54.840 -0.002 0.000 0.791 95 L CB -0.637 41.422 42.059 -0.000 0.000 0.898 95 L HN 0.460 nan 8.230 nan 0.000 0.440 96 K N -0.331 120.064 120.400 -0.008 0.000 2.030 96 K HA -0.339 3.981 4.320 0.000 0.000 0.222 96 K C 2.041 178.634 176.600 -0.010 0.000 1.056 96 K CA 2.289 58.569 56.287 -0.012 0.000 0.957 96 K CB -0.326 32.163 32.500 -0.018 0.000 0.727 96 K HN 0.369 nan 8.250 nan 0.000 0.452 97 A N 0.484 123.298 122.820 -0.009 0.000 1.917 97 A HA -0.138 4.182 4.320 0.000 0.000 0.219 97 A C 2.078 179.658 177.584 -0.006 0.000 1.182 97 A CA 2.117 54.149 52.037 -0.008 0.000 0.633 97 A CB -0.768 18.228 19.000 -0.007 0.000 0.819 97 A HN 0.534 nan 8.150 nan 0.000 0.448 98 A N -1.510 121.307 122.820 -0.005 0.000 2.310 98 A HA 0.318 4.638 4.320 0.000 0.000 0.230 98 A C 0.809 178.391 177.584 -0.004 0.000 1.294 98 A CA 0.672 52.706 52.037 -0.004 0.000 0.898 98 A CB -0.917 18.081 19.000 -0.002 0.000 0.917 98 A HN 0.671 nan 8.150 nan 0.000 0.491 99 N N -2.047 116.650 118.700 -0.005 0.000 2.741 99 N HA -0.224 4.516 4.740 0.000 0.000 0.251 99 N C 0.500 176.007 175.510 -0.005 0.000 1.112 99 N CA 1.335 54.382 53.050 -0.006 0.000 0.750 99 N CB -1.590 36.894 38.487 -0.005 0.000 1.119 99 N HN 0.858 nan 8.380 nan 0.000 0.561 100 I N -4.709 115.859 120.570 -0.004 0.000 3.783 100 I HA 0.306 4.476 4.170 0.000 0.000 0.310 100 I C 1.334 177.449 176.117 -0.003 0.000 1.274 100 I CA 0.322 61.621 61.300 -0.002 0.000 1.294 100 I CB 0.140 38.140 38.000 -0.000 0.000 1.051 100 I HN 0.056 nan 8.210 nan 0.000 0.435 101 I N 1.125 121.692 120.570 -0.005 0.000 3.341 101 I HA 0.614 4.784 4.170 0.000 0.000 0.243 101 I C 0.888 176.999 176.117 -0.011 0.000 1.094 101 I CA 0.569 61.865 61.300 -0.007 0.000 1.507 101 I CB 0.013 38.007 38.000 -0.009 0.000 1.441 101 I HN 0.364 nan 8.210 nan 0.000 0.465 102 G N 0.790 109.581 108.800 -0.015 0.000 3.305 102 G HA2 -0.051 3.909 3.960 0.000 0.000 0.649 102 G HA3 -0.051 3.909 3.960 0.000 0.000 0.649 102 G C 0.480 175.363 174.900 -0.027 0.000 1.255 102 G CA -0.200 44.889 45.100 -0.018 0.000 1.137 102 G HN 0.184 nan 8.290 nan 0.000 0.535 103 I N 0.829 121.384 120.570 -0.026 0.000 2.315 103 I HA -0.245 3.925 4.170 0.000 0.000 0.251 103 I C 2.591 178.682 176.117 -0.042 0.000 1.125 103 I CA 1.433 62.714 61.300 -0.031 0.000 1.392 103 I CB 0.022 38.007 38.000 -0.024 0.000 1.065 103 I HN 0.554 nan 8.210 nan 0.000 0.424 104 Q N 0.137 119.912 119.800 -0.042 0.000 2.378 104 Q HA 0.062 4.402 4.340 0.000 0.000 0.205 104 Q C 0.813 176.764 176.000 -0.082 0.000 0.954 104 Q CA 0.485 56.257 55.803 -0.053 0.000 0.901 104 Q CB 0.154 28.869 28.738 -0.039 0.000 0.981 104 Q HN 0.432 nan 8.270 nan 0.000 0.483 105 I N 1.802 122.323 120.570 -0.081 0.000 2.710 105 I HA -0.098 4.072 4.170 0.000 0.000 0.286 105 I C 1.283 177.274 176.117 -0.210 0.000 1.181 105 I CA 0.787 62.018 61.300 -0.114 0.000 1.430 105 I CB 0.567 38.526 38.000 -0.069 0.000 1.367 105 I HN 0.196 nan 8.210 nan 0.000 0.577 106 E N 4.406 124.370 120.200 -0.393 0.000 2.413 106 E HA 0.148 4.498 4.350 0.000 0.000 0.203 106 E C -0.817 175.245 176.600 -0.896 0.000 0.957 106 E CA 0.472 56.417 56.400 -0.757 0.000 0.950 106 E CB 0.594 29.595 29.700 -1.166 0.000 0.957 106 E HN 0.416 nan 8.360 nan 0.000 0.497 107 F N 0.186 120.137 119.950 0.001 0.000 2.599 107 F HA 0.703 5.230 4.527 0.000 0.000 0.311 107 F C -0.405 175.395 175.800 -0.000 0.000 1.076 107 F CA -1.378 56.622 58.000 0.001 0.000 0.937 107 F CB 1.860 40.861 39.000 0.002 0.000 1.282 107 F HN -0.245 nan 8.300 nan 0.000 0.460 108 A N 1.741 124.676 122.820 0.193 0.000 2.589 108 A HA 0.779 5.099 4.320 0.000 0.000 0.296 108 A C -1.428 176.201 177.584 0.075 0.000 1.062 108 A CA -0.953 51.145 52.037 0.101 0.000 0.686 108 A CB 1.855 20.891 19.000 0.059 0.000 1.282 108 A HN 0.737 nan 8.150 nan 0.000 0.404 109 K N 0.778 121.208 120.400 0.051 0.000 2.295 109 K HA 0.629 4.949 4.320 0.000 0.000 0.239 109 K C 0.318 176.932 176.600 0.024 0.000 0.991 109 K CA -0.880 55.427 56.287 0.033 0.000 0.845 109 K CB 2.173 34.687 32.500 0.024 0.000 1.197 109 K HN 0.302 nan 8.250 nan 0.000 0.441 110 V N 1.116 121.041 119.914 0.018 0.000 2.374 110 V HA -0.004 4.116 4.120 0.000 0.000 0.241 110 V C 0.183 176.284 176.094 0.011 0.000 1.034 110 V CA 0.491 62.800 62.300 0.014 0.000 1.037 110 V CB -0.497 31.334 31.823 0.012 0.000 0.682 110 V HN 0.736 nan 8.190 nan 0.000 0.463 111 I N -1.326 119.250 120.570 0.009 0.000 8.852 111 I HA -0.191 3.979 4.170 0.000 0.000 0.127 111 I C -0.504 175.616 176.117 0.006 0.000 1.864 111 I CA 0.144 61.449 61.300 0.007 0.000 2.037 111 I CB -0.426 37.578 38.000 0.008 0.000 3.909 111 I HN 0.094 nan 8.210 nan 0.000 0.169 112 L N 5.094 126.320 121.223 0.005 0.000 2.334 112 L HA 0.571 4.911 4.340 0.000 0.000 0.286 112 L C 0.665 177.537 176.870 0.004 0.000 1.108 112 L CA 0.206 55.048 54.840 0.004 0.000 0.875 112 L CB 0.451 42.512 42.059 0.003 0.000 1.246 112 L HN 0.784 nan 8.230 nan 0.000 0.439 113 A N 3.885 126.707 122.820 0.004 0.000 3.113 113 A HA 0.584 4.904 4.320 0.000 0.000 0.307 113 A C 0.824 178.409 177.584 0.003 0.000 1.025 113 A CA 0.059 52.098 52.037 0.003 0.000 1.012 113 A CB -0.181 18.821 19.000 0.004 0.000 1.085 113 A HN 0.823 nan 8.150 nan 0.000 0.519 114 G N 0.876 109.678 108.800 0.003 0.000 2.750 114 G HA2 -0.098 3.862 3.960 0.000 0.000 0.333 114 G HA3 -0.098 3.862 3.960 0.000 0.000 0.333 114 G C 0.039 174.941 174.900 0.002 0.000 1.363 114 G CA 0.239 45.341 45.100 0.002 0.000 0.919 114 G HN 1.732 nan 8.290 nan 0.000 0.559 115 E N -3.681 116.521 120.200 0.002 0.000 2.613 115 E HA -0.020 4.330 4.350 0.000 0.000 0.161 115 E C -0.305 176.296 176.600 0.002 0.000 1.664 115 E CA 0.490 56.892 56.400 0.002 0.000 0.661 115 E CB -1.656 28.045 29.700 0.002 0.000 1.098 115 E HN 1.777 nan 8.360 nan 0.000 0.364 116 V N 2.048 121.963 119.914 0.002 0.000 2.462 116 V HA 0.331 4.451 4.120 0.000 0.000 0.288 116 V C 0.354 176.449 176.094 0.002 0.000 1.020 116 V CA 0.362 62.663 62.300 0.003 0.000 0.857 116 V CB 1.882 33.707 31.823 0.003 0.000 1.013 116 V HN 0.576 nan 8.190 nan 0.000 0.431 117 T N 2.975 117.530 114.554 0.002 0.000 3.156 117 T HA 0.116 4.466 4.350 0.000 0.000 0.236 117 T C 0.928 175.629 174.700 0.002 0.000 0.978 117 T CA 1.023 63.124 62.100 0.002 0.000 1.240 117 T CB 0.036 68.905 68.868 0.002 0.000 0.951 117 T HN 0.886 nan 8.240 nan 0.000 0.420 118 T N 2.895 117.450 114.554 0.002 0.000 2.940 118 T HA 0.233 4.583 4.350 0.000 0.000 0.309 118 T C -2.862 171.840 174.700 0.002 0.000 1.056 118 T CA -1.345 60.756 62.100 0.002 0.000 1.137 118 T CB 0.228 69.097 68.868 0.002 0.000 0.976 118 T HN -0.055 nan 8.240 nan 0.000 0.547 119 P HA 0.359 nan 4.420 nan 0.000 0.267 119 P C -0.921 176.380 177.300 0.003 0.000 1.209 119 P CA -0.403 62.698 63.100 0.002 0.000 0.763 119 P CB 0.630 32.331 31.700 0.002 0.000 0.816 120 V N 3.317 123.233 119.914 0.003 0.000 2.604 120 V HA 0.431 4.551 4.120 0.000 0.000 0.305 120 V C 0.203 176.300 176.094 0.004 0.000 1.043 120 V CA -0.422 61.880 62.300 0.004 0.000 0.888 120 V CB 2.272 34.097 31.823 0.004 0.000 0.995 120 V HN 0.511 nan 8.190 nan 0.000 0.429 121 T N 4.146 118.702 114.554 0.005 0.000 2.829 121 T HA 0.638 4.988 4.350 0.000 0.000 0.282 121 T C -1.089 173.615 174.700 0.006 0.000 0.990 121 T CA -0.362 61.741 62.100 0.005 0.000 1.028 121 T CB 1.268 70.138 68.868 0.005 0.000 0.951 121 T HN 0.703 nan 8.240 nan 0.000 0.460 122 V N 6.456 126.375 119.914 0.008 0.000 2.577 122 V HA 0.734 4.854 4.120 0.000 0.000 0.303 122 V C -0.756 175.345 176.094 0.012 0.000 1.042 122 V CA -0.960 61.346 62.300 0.010 0.000 0.872 122 V CB 1.620 33.450 31.823 0.011 0.000 0.998 122 V HN 1.018 nan 8.190 nan 0.000 0.423 123 R N 4.721 125.229 120.500 0.013 0.000 2.494 123 R HA 0.691 5.031 4.340 0.000 0.000 0.305 123 R C 0.878 177.191 176.300 0.021 0.000 0.959 123 R CA 0.501 56.611 56.100 0.015 0.000 0.864 123 R CB 1.673 31.981 30.300 0.013 0.000 1.159 123 R HN 1.573 nan 8.270 nan 0.000 0.446 124 G N 3.297 112.113 108.800 0.026 0.000 2.299 124 G HA2 -0.262 3.698 3.960 0.000 0.000 0.237 124 G HA3 -0.262 3.698 3.960 0.000 0.000 0.237 124 G C 0.104 175.034 174.900 0.051 0.000 1.027 124 G CA 0.234 45.356 45.100 0.037 0.000 0.619 124 G HN 0.428 nan 8.290 nan 0.000 0.513 125 L N -0.122 121.127 121.223 0.044 0.000 2.482 125 L HA 0.658 4.998 4.340 0.000 0.000 0.242 125 L C 1.196 178.090 176.870 0.040 0.000 1.210 125 L CA -0.788 54.083 54.840 0.052 0.000 0.819 125 L CB 0.342 42.426 42.059 0.041 0.000 1.203 125 L HN 0.196 nan 8.230 nan 0.000 0.495 126 R N -0.251 120.272 120.500 0.039 0.000 2.598 126 R HA 0.670 5.010 4.340 0.000 0.000 0.279 126 R C -1.313 174.998 176.300 0.018 0.000 0.984 126 R CA -0.451 55.662 56.100 0.022 0.000 0.999 126 R CB 1.908 32.216 30.300 0.014 0.000 1.114 126 R HN 0.412 nan 8.270 nan 0.000 0.493 127 V N 2.863 122.783 119.914 0.011 0.000 2.711 127 V HA 0.390 4.510 4.120 0.000 0.000 0.304 127 V C -0.407 175.690 176.094 0.006 0.000 1.097 127 V CA -0.434 61.871 62.300 0.010 0.000 0.906 127 V CB 1.924 33.753 31.823 0.010 0.000 1.015 127 V HN 1.016 nan 8.190 nan 0.000 0.427 128 T N 3.135 117.692 114.554 0.005 0.000 2.734 128 T HA 0.185 4.535 4.350 0.000 0.000 0.314 128 T C 1.113 175.815 174.700 0.003 0.000 1.057 128 T CA 0.356 62.458 62.100 0.003 0.000 1.047 128 T CB 0.499 69.370 68.868 0.004 0.000 0.991 128 T HN 0.843 nan 8.240 nan 0.000 0.540 129 K N 1.203 121.604 120.400 0.002 0.000 1.991 129 K HA -0.119 4.201 4.320 0.000 0.000 0.212 129 K C 2.615 179.216 176.600 0.002 0.000 1.049 129 K CA 1.686 57.974 56.287 0.001 0.000 0.932 129 K CB -1.102 31.399 32.500 0.001 0.000 0.717 129 K HN 0.828 nan 8.250 nan 0.000 0.441 130 G N 0.938 109.740 108.800 0.002 0.000 2.476 130 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 130 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 130 G C 1.602 176.503 174.900 0.003 0.000 1.164 130 G CA 1.297 46.398 45.100 0.002 0.000 0.768 130 G HN 0.414 nan 8.290 nan 0.000 0.560 131 A N 0.585 123.407 122.820 0.004 0.000 1.858 131 A HA -0.006 4.314 4.320 0.000 0.000 0.216 131 A C 2.318 179.905 177.584 0.004 0.000 1.190 131 A CA 1.932 53.972 52.037 0.004 0.000 0.617 131 A CB -0.573 18.431 19.000 0.006 0.000 0.827 131 A HN 0.367 nan 8.150 nan 0.000 0.443 132 R N -0.336 120.166 120.500 0.004 0.000 2.115 132 R HA -0.223 4.117 4.340 0.000 0.000 0.239 132 R C 2.332 178.634 176.300 0.003 0.000 1.133 132 R CA 1.981 58.083 56.100 0.004 0.000 0.935 132 R CB -0.576 29.726 30.300 0.003 0.000 0.853 132 R HN 0.457 nan 8.270 nan 0.000 0.433 133 A N 0.549 123.371 122.820 0.003 0.000 1.859 133 A HA -0.250 4.070 4.320 0.000 0.000 0.218 133 A C 2.402 179.987 177.584 0.003 0.000 1.209 133 A CA 2.389 54.428 52.037 0.002 0.000 0.639 133 A CB -1.348 17.653 19.000 0.002 0.000 0.835 133 A HN 0.628 nan 8.150 nan 0.000 0.450 134 A N -0.400 122.422 122.820 0.003 0.000 1.842 134 A HA -0.170 4.150 4.320 0.000 0.000 0.217 134 A C 2.079 179.665 177.584 0.003 0.000 1.206 134 A CA 1.936 53.975 52.037 0.003 0.000 0.630 134 A CB -0.957 18.044 19.000 0.003 0.000 0.839 134 A HN 0.514 nan 8.150 nan 0.000 0.447 135 I N -0.048 120.525 120.570 0.004 0.000 2.121 135 I HA -0.389 3.781 4.170 0.000 0.000 0.243 135 I C 2.570 178.689 176.117 0.003 0.000 1.047 135 I CA 2.450 63.752 61.300 0.004 0.000 1.308 135 I CB -0.365 37.638 38.000 0.005 0.000 1.015 135 I HN 0.506 nan 8.210 nan 0.000 0.410 136 E N -0.095 120.107 120.200 0.003 0.000 2.046 136 E HA -0.119 4.231 4.350 0.000 0.000 0.190 136 E C 2.062 178.663 176.600 0.003 0.000 0.982 136 E CA 1.093 57.495 56.400 0.003 0.000 0.800 136 E CB -0.303 29.398 29.700 0.003 0.000 0.756 136 E HN 0.542 nan 8.360 nan 0.000 0.449 137 A N 0.622 123.443 122.820 0.002 0.000 2.264 137 A HA 0.148 4.468 4.320 0.000 0.000 0.207 137 A C 1.545 179.130 177.584 0.002 0.000 1.196 137 A CA 0.975 53.013 52.037 0.002 0.000 0.778 137 A CB -0.203 18.798 19.000 0.002 0.000 0.779 137 A HN 0.209 nan 8.150 nan 0.000 0.483 138 A N -1.873 120.948 122.820 0.002 0.000 2.616 138 A HA 0.504 4.824 4.320 0.000 0.000 0.294 138 A C 1.273 178.858 177.584 0.002 0.000 1.091 138 A CA 0.649 52.688 52.037 0.002 0.000 0.971 138 A CB -0.668 18.334 19.000 0.002 0.000 1.222 138 A HN 1.728 nan 8.150 nan 0.000 0.521 139 G N -1.002 107.799 108.800 0.002 0.000 2.136 139 G HA2 -0.000 3.960 3.960 0.000 0.000 0.242 139 G HA3 -0.000 3.960 3.960 0.000 0.000 0.242 139 G C 0.665 175.567 174.900 0.003 0.000 0.989 139 G CA 0.233 45.334 45.100 0.002 0.000 0.682 139 G HN 1.472 nan 8.290 nan 0.000 0.522 140 G N -0.763 108.038 108.800 0.003 0.000 2.476 140 G HA2 0.630 4.590 3.960 0.000 0.000 0.286 140 G HA3 0.630 4.590 3.960 0.000 0.000 0.286 140 G C -0.379 174.523 174.900 0.004 0.000 1.177 140 G CA -0.115 44.987 45.100 0.004 0.000 0.870 140 G HN 0.462 nan 8.290 nan 0.000 0.528 141 K N 0.020 120.422 120.400 0.004 0.000 2.324 141 K HA 0.569 4.889 4.320 0.000 0.000 0.253 141 K C -0.882 175.722 176.600 0.006 0.000 0.932 141 K CA -0.792 55.498 56.287 0.005 0.000 0.799 141 K CB 1.355 33.858 32.500 0.005 0.000 1.154 141 K HN 0.283 nan 8.250 nan 0.000 0.425 142 I N 5.294 125.867 120.570 0.006 0.000 2.502 142 I HA 0.195 4.365 4.170 0.000 0.000 0.276 142 I C -0.002 176.119 176.117 0.008 0.000 1.057 142 I CA -0.623 60.682 61.300 0.007 0.000 1.163 142 I CB 0.993 38.997 38.000 0.007 0.000 1.288 142 I HN 0.612 nan 8.210 nan 0.000 0.479 143 E N 4.690 124.895 120.200 0.009 0.000 2.248 143 E HA 0.439 4.789 4.350 0.000 0.000 0.272 143 E C -0.616 175.991 176.600 0.012 0.000 1.008 143 E CA -0.828 55.577 56.400 0.009 0.000 0.856 143 E CB 1.432 31.137 29.700 0.009 0.000 1.120 143 E HN 0.522 nan 8.360 nan 0.000 0.397 144 E N 0.000 120.207 120.200 0.012 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.409 56.400 0.015 0.000 0.976 144 E CB 0.000 29.707 29.700 0.012 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440