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 2qbe_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 1.058 122.281 121.223 -0.001 0.000 2.348 3 L HA 0.067 4.407 4.340 0.000 0.000 0.200 3 L C 1.159 178.028 176.870 -0.001 0.000 1.154 3 L CA 1.537 56.376 54.840 -0.001 0.000 0.856 3 L CB -0.044 42.014 42.059 -0.001 0.000 1.297 3 L HN 0.471 nan 8.230 nan 0.000 0.550 4 N N -1.507 117.193 118.700 -0.001 0.000 3.826 4 N HA -0.401 4.339 4.740 0.000 0.000 0.217 4 N C 1.247 176.757 175.510 -0.001 0.000 0.197 4 N CA 1.843 54.893 53.050 -0.001 0.000 2.951 4 N CB -1.211 37.276 38.487 -0.001 0.000 1.282 4 N HN 0.891 nan 8.380 nan 0.000 0.338 5 T N 1.647 116.200 114.554 -0.001 0.000 2.736 5 T HA -0.242 4.108 4.350 0.000 0.000 0.265 5 T C 1.055 175.754 174.700 -0.001 0.000 1.031 5 T CA 1.912 64.012 62.100 -0.001 0.000 1.155 5 T CB -1.248 67.619 68.868 -0.000 0.000 0.849 5 T HN 0.516 nan 8.240 nan 0.000 0.471 6 L N 0.735 121.958 121.223 -0.001 0.000 2.456 6 L HA 0.613 4.953 4.340 0.000 0.000 0.277 6 L C -0.454 176.416 176.870 -0.001 0.000 1.124 6 L CA -0.638 54.202 54.840 -0.001 0.000 0.880 6 L CB 0.401 42.460 42.059 -0.001 0.000 1.192 6 L HN -0.003 nan 8.230 nan 0.000 0.463 7 S N 3.026 118.726 115.700 -0.001 0.000 2.648 7 S HA 0.733 5.203 4.470 0.000 0.000 0.305 7 S C -1.926 172.673 174.600 -0.001 0.000 1.094 7 S CA -0.873 57.327 58.200 -0.001 0.000 0.983 7 S CB 1.567 64.767 63.200 -0.001 0.000 1.101 7 S HN 0.668 nan 8.310 nan 0.000 0.514 8 P HA 0.407 nan 4.420 nan 0.000 0.272 8 P C -0.131 177.169 177.300 -0.001 0.000 1.254 8 P CA -0.448 62.651 63.100 -0.001 0.000 0.795 8 P CB 0.097 31.797 31.700 -0.001 0.000 1.022 9 A N 0.224 123.043 122.820 -0.001 0.000 2.311 9 A HA 0.188 4.508 4.320 0.000 0.000 0.269 9 A C 0.204 177.788 177.584 -0.000 0.000 1.514 9 A CA 0.323 52.360 52.037 -0.000 0.000 0.827 9 A CB -0.405 18.595 19.000 -0.001 0.000 1.358 9 A HN 0.514 nan 8.150 nan 0.000 0.549 10 E N -1.135 119.065 120.200 -0.000 0.000 2.101 10 E HA 0.477 4.827 4.350 0.000 0.000 0.260 10 E C 0.237 176.837 176.600 -0.000 0.000 0.897 10 E CA 0.464 56.864 56.400 -0.000 0.000 0.744 10 E CB 0.294 29.994 29.700 -0.000 0.000 1.140 10 E HN 1.468 nan 8.360 nan 0.000 0.419 11 G N 2.787 111.587 108.800 -0.000 0.000 2.138 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 11 G C 1.005 175.905 174.900 -0.000 0.000 0.998 11 G CA 0.331 45.431 45.100 -0.000 0.000 0.668 11 G HN 0.420 nan 8.290 nan 0.000 0.516 12 S N -0.193 115.506 115.700 -0.001 0.000 2.562 12 S HA 0.166 4.636 4.470 0.000 0.000 0.221 12 S C 0.768 175.368 174.600 -0.001 0.000 0.975 12 S CA 0.663 58.863 58.200 -0.001 0.000 0.918 12 S CB 0.129 63.329 63.200 -0.001 0.000 0.772 12 S HN 0.453 nan 8.310 nan 0.000 0.531 13 K N 1.485 121.884 120.400 -0.001 0.000 2.664 13 K HA 0.268 4.588 4.320 0.000 0.000 0.234 13 K C -0.921 175.678 176.600 -0.001 0.000 0.980 13 K CA -0.386 55.901 56.287 -0.001 0.000 0.996 13 K CB 1.074 33.573 32.500 -0.001 0.000 1.190 13 K HN -0.206 nan 8.250 nan 0.000 0.479 14 K N 2.234 122.633 120.400 -0.001 0.000 3.216 14 K HA 0.162 4.482 4.320 0.000 0.000 0.277 14 K C 0.860 177.460 176.600 -0.001 0.000 1.246 14 K CA 0.231 56.518 56.287 -0.001 0.000 1.227 14 K CB -0.651 31.848 32.500 -0.001 0.000 1.487 14 K HN 0.753 nan 8.250 nan 0.000 0.341 15 A N 0.531 123.350 122.820 -0.001 0.000 5.159 15 A HA -0.261 4.059 4.320 0.000 0.000 0.362 15 A C 0.834 178.417 177.584 -0.002 0.000 1.583 15 A CA 1.719 53.755 52.037 -0.002 0.000 0.689 15 A CB -1.619 17.380 19.000 -0.001 0.000 1.532 15 A HN 0.773 nan 8.150 nan 0.000 0.417 16 G N -1.903 106.895 108.800 -0.002 0.000 2.301 16 G HA2 0.574 4.534 3.960 0.000 0.000 0.290 16 G HA3 0.574 4.534 3.960 0.000 0.000 0.290 16 G C -0.572 174.326 174.900 -0.003 0.000 1.669 16 G CA 0.488 45.586 45.100 -0.003 0.000 0.945 16 G HN 1.707 nan 8.290 nan 0.000 0.710 17 K N 0.577 120.975 120.400 -0.003 0.000 2.397 17 K HA 0.454 4.774 4.320 0.000 0.000 0.265 17 K C 0.478 177.075 176.600 -0.005 0.000 0.982 17 K CA -0.013 56.272 56.287 -0.004 0.000 0.931 17 K CB 1.148 33.645 32.500 -0.005 0.000 0.943 17 K HN 0.535 nan 8.250 nan 0.000 0.501 18 R N 0.445 120.942 120.500 -0.006 0.000 2.756 18 R HA 0.169 4.509 4.340 0.000 0.000 0.170 18 R C -0.371 175.924 176.300 -0.008 0.000 0.800 18 R CA -0.191 55.906 56.100 -0.006 0.000 1.052 18 R CB -0.391 29.906 30.300 -0.005 0.000 1.437 18 R HN 0.598 nan 8.270 nan 0.000 0.607 19 L N 0.003 121.221 121.223 -0.009 0.000 0.596 19 L HA -0.183 4.157 4.340 0.000 0.000 0.356 19 L C 0.623 177.486 176.870 -0.012 0.000 1.005 19 L CA 1.196 56.029 54.840 -0.012 0.000 1.223 19 L CB -1.055 40.995 42.059 -0.014 0.000 0.021 19 L HN 0.609 nan 8.230 nan 0.000 0.096 20 G N 0.831 109.622 108.800 -0.014 0.000 2.366 20 G HA2 -0.284 3.676 3.960 0.000 0.000 0.299 20 G HA3 -0.284 3.676 3.960 0.000 0.000 0.299 20 G C 0.685 175.579 174.900 -0.009 0.000 1.020 20 G CA 0.634 45.726 45.100 -0.013 0.000 1.026 20 G HN 0.671 nan 8.290 nan 0.000 0.512 21 R N -0.486 120.010 120.500 -0.007 0.000 2.549 21 R HA 0.462 4.802 4.340 0.000 0.000 0.344 21 R C 1.032 177.330 176.300 -0.004 0.000 0.979 21 R CA 0.484 56.581 56.100 -0.005 0.000 1.140 21 R CB 0.468 30.765 30.300 -0.005 0.000 1.377 21 R HN 1.760 nan 8.270 nan 0.000 0.541 22 G N 0.266 109.064 108.800 -0.003 0.000 2.428 22 G HA2 -0.104 3.856 3.960 0.000 0.000 0.681 22 G HA3 -0.104 3.856 3.960 0.000 0.000 0.681 22 G C 0.590 175.490 174.900 -0.000 0.000 1.340 22 G CA -0.718 44.382 45.100 -0.001 0.000 0.915 22 G HN -0.017 nan 8.290 nan 0.000 0.645 23 I N 1.263 121.834 120.570 0.002 0.000 2.208 23 I HA -0.105 4.065 4.170 0.000 0.000 0.245 23 I C 2.996 179.115 176.117 0.003 0.000 1.097 23 I CA 2.049 63.352 61.300 0.004 0.000 1.363 23 I CB -0.429 37.575 38.000 0.006 0.000 1.051 23 I HN 0.768 nan 8.210 nan 0.000 0.413 24 G N 1.016 109.818 108.800 0.002 0.000 2.553 24 G HA2 -0.369 3.591 3.960 0.000 0.000 0.218 24 G HA3 -0.369 3.591 3.960 0.000 0.000 0.218 24 G C 1.780 176.681 174.900 0.001 0.000 1.195 24 G CA 1.445 46.546 45.100 0.002 0.000 0.779 24 G HN 0.522 nan 8.290 nan 0.000 0.577 25 S N 0.025 115.725 115.700 0.000 0.000 2.420 25 S HA 0.145 4.615 4.470 0.000 0.000 0.237 25 S C 2.090 176.690 174.600 0.000 0.000 1.023 25 S CA 1.434 59.634 58.200 -0.000 0.000 0.991 25 S CB -0.627 62.572 63.200 -0.002 0.000 0.792 25 S HN 1.893 nan 8.310 nan 0.000 0.488 26 G N 0.024 108.825 108.800 0.001 0.000 2.141 26 G HA2 -0.178 3.783 3.960 0.000 0.000 0.242 26 G HA3 -0.178 3.783 3.960 0.000 0.000 0.242 26 G C 0.019 174.919 174.900 -0.000 0.000 0.982 26 G CA 0.257 45.359 45.100 0.002 0.000 0.662 26 G HN 0.654 nan 8.290 nan 0.000 0.527 27 L N 1.109 122.330 121.223 -0.003 0.000 3.025 27 L HA 0.554 4.894 4.340 0.000 0.000 0.307 27 L C 1.598 178.462 176.870 -0.011 0.000 1.303 27 L CA 0.334 55.170 54.840 -0.007 0.000 0.817 27 L CB 0.539 42.594 42.059 -0.008 0.000 1.227 27 L HN 0.313 nan 8.230 nan 0.000 0.571 28 G N 0.265 109.059 108.800 -0.009 0.000 2.467 28 G HA2 0.068 4.028 3.960 0.000 0.000 0.243 28 G HA3 0.068 4.028 3.960 0.000 0.000 0.243 28 G C 0.014 174.901 174.900 -0.022 0.000 1.521 28 G CA -0.559 44.535 45.100 -0.011 0.000 1.055 28 G HN 0.502 nan 8.290 nan 0.000 0.553 29 K N -0.787 119.600 120.400 -0.023 0.000 2.600 29 K HA 0.081 4.401 4.320 0.000 0.000 0.280 29 K C 0.369 176.925 176.600 -0.073 0.000 0.971 29 K CA 1.037 57.300 56.287 -0.041 0.000 1.053 29 K CB -0.390 32.090 32.500 -0.033 0.000 0.856 29 K HN 1.415 nan 8.250 nan 0.000 0.495 30 T N -1.186 113.314 114.554 -0.091 0.000 3.655 30 T HA -0.155 4.195 4.350 0.000 0.000 0.396 30 T C 0.534 175.187 174.700 -0.078 0.000 0.764 30 T CA 0.305 62.334 62.100 -0.119 0.000 2.058 30 T CB -2.425 66.300 68.868 -0.239 0.000 1.737 30 T HN 1.311 nan 8.240 nan 0.000 0.746 31 G N 1.081 109.851 108.800 -0.051 0.000 2.452 31 G HA2 0.451 4.411 3.960 0.000 0.000 0.290 31 G HA3 0.451 4.411 3.960 0.000 0.000 0.290 31 G C 1.429 176.311 174.900 -0.030 0.000 0.717 31 G CA 0.282 45.362 45.100 -0.034 0.000 1.967 31 G HN 2.425 nan 8.290 nan 0.000 0.471 32 G N 2.104 110.887 108.800 -0.028 0.000 2.356 32 G HA2 -0.302 3.658 3.960 0.000 0.000 0.296 32 G HA3 -0.302 3.658 3.960 0.000 0.000 0.296 32 G C 0.857 175.745 174.900 -0.020 0.000 1.022 32 G CA 0.580 45.669 45.100 -0.018 0.000 0.961 32 G HN 1.323 nan 8.290 nan 0.000 0.510 33 R N -0.703 119.776 120.500 -0.036 0.000 2.642 33 R HA 0.524 4.864 4.340 0.000 0.000 0.435 33 R C 1.173 177.450 176.300 -0.038 0.000 1.046 33 R CA 0.232 56.312 56.100 -0.032 0.000 1.103 33 R CB 0.009 30.288 30.300 -0.035 0.000 1.425 33 R HN 1.610 nan 8.270 nan 0.000 0.586 34 G N 1.556 110.334 108.800 -0.036 0.000 2.633 34 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 34 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 34 G C -1.138 173.702 174.900 -0.101 0.000 1.310 34 G CA -0.001 45.096 45.100 -0.005 0.000 0.914 34 G HN 0.601 nan 8.290 nan 0.000 0.569 35 H N 1.118 120.190 119.070 0.004 0.000 2.481 35 H HA 0.587 5.143 4.556 0.000 0.000 0.333 35 H C 0.766 176.096 175.328 0.004 0.000 1.066 35 H CA 0.114 56.164 56.048 0.004 0.000 1.209 35 H CB 1.297 31.061 29.762 0.004 0.000 1.445 35 H HN 0.891 nan 8.280 nan 0.000 0.488 36 K N 1.259 121.706 120.400 0.079 0.000 1.662 36 K HA -0.137 4.183 4.320 0.000 0.000 0.637 36 K C 0.378 177.000 176.600 0.037 0.000 1.779 36 K CA 0.990 57.308 56.287 0.052 0.000 1.097 36 K CB -0.722 31.817 32.500 0.066 0.000 1.876 36 K HN 1.111 nan 8.250 nan 0.000 0.629 37 G N -0.329 108.488 108.800 0.028 0.000 2.663 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 0.081 174.987 174.900 0.010 0.000 1.288 37 G CA 0.601 45.714 45.100 0.022 0.000 0.836 37 G HN 0.729 nan 8.290 nan 0.000 0.584 38 Q N -0.282 119.522 119.800 0.007 0.000 2.187 38 Q HA -0.004 4.336 4.340 0.000 0.000 0.199 38 Q C 2.357 178.353 176.000 -0.008 0.000 0.957 38 Q CA 1.359 57.159 55.803 -0.005 0.000 0.857 38 Q CB -0.188 28.543 28.738 -0.012 0.000 0.929 38 Q HN 0.501 nan 8.270 nan 0.000 0.453 39 K N 0.912 121.312 120.400 0.001 0.000 2.286 39 K HA -0.090 4.230 4.320 0.000 0.000 0.203 39 K C 1.398 177.995 176.600 -0.006 0.000 1.045 39 K CA 0.887 57.175 56.287 0.000 0.000 0.935 39 K CB -0.254 32.252 32.500 0.010 0.000 0.737 39 K HN 0.246 nan 8.250 nan 0.000 0.460 40 S N 0.004 115.699 115.700 -0.008 0.000 2.738 40 S HA 0.480 4.950 4.470 0.000 0.000 0.284 40 S C -0.664 173.927 174.600 -0.016 0.000 1.146 40 S CA -0.671 57.520 58.200 -0.015 0.000 0.997 40 S CB 1.285 64.473 63.200 -0.019 0.000 1.081 40 S HN 0.307 nan 8.310 nan 0.000 0.553 41 R N -0.029 120.460 120.500 -0.019 0.000 1.050 41 R HA -0.081 4.259 4.340 0.000 0.000 0.427 41 R C -0.229 176.060 176.300 -0.018 0.000 1.355 41 R CA 0.537 56.627 56.100 -0.018 0.000 1.110 41 R CB -1.988 28.303 30.300 -0.015 0.000 3.300 41 R HN 1.198 nan 8.270 nan 0.000 0.509 42 S N 1.356 117.046 115.700 -0.017 0.000 2.554 42 S HA 0.286 4.756 4.470 0.000 0.000 0.290 42 S C 1.548 176.137 174.600 -0.018 0.000 1.309 42 S CA 0.222 58.412 58.200 -0.016 0.000 1.047 42 S CB 1.304 64.496 63.200 -0.015 0.000 0.828 42 S HN 1.863 nan 8.310 nan 0.000 0.509 43 G N 1.911 110.700 108.800 -0.019 0.000 2.180 43 G HA2 -0.124 3.836 3.960 0.000 0.000 0.263 43 G HA3 -0.124 3.836 3.960 0.000 0.000 0.263 43 G C 0.426 175.310 174.900 -0.027 0.000 0.989 43 G CA 0.109 45.196 45.100 -0.022 0.000 0.692 43 G HN 1.551 nan 8.290 nan 0.000 0.526 44 G N -0.553 108.233 108.800 -0.024 0.000 2.325 44 G HA2 0.812 4.772 3.960 0.000 0.000 0.298 44 G HA3 0.812 4.772 3.960 0.000 0.000 0.298 44 G C 0.295 175.178 174.900 -0.027 0.000 1.134 44 G CA 0.307 45.391 45.100 -0.027 0.000 0.876 44 G HN 1.705 nan 8.290 nan 0.000 0.452 45 G N -0.036 108.742 108.800 -0.038 0.000 2.318 45 G HA2 0.492 4.452 3.960 0.000 0.000 0.302 45 G HA3 0.492 4.452 3.960 0.000 0.000 0.302 45 G C -0.436 174.425 174.900 -0.065 0.000 1.633 45 G CA -0.160 44.919 45.100 -0.035 0.000 0.965 45 G HN 1.535 nan 8.290 nan 0.000 0.698 46 V N -0.660 119.217 119.914 -0.062 0.000 3.264 46 V HA 0.830 4.951 4.120 0.000 0.000 0.304 46 V C 0.992 177.043 176.094 -0.072 0.000 1.086 46 V CA -0.107 62.117 62.300 -0.128 0.000 1.090 46 V CB 0.830 32.625 31.823 -0.048 0.000 1.112 46 V HN 1.292 nan 8.190 nan 0.000 0.472 47 R N 1.091 121.537 120.500 -0.089 0.000 2.527 47 R HA 0.608 4.948 4.340 0.000 0.000 0.243 47 R C -0.219 176.131 176.300 0.082 0.000 1.206 47 R CA -0.994 55.103 56.100 -0.005 0.000 1.134 47 R CB 0.445 30.738 30.300 -0.013 0.000 1.347 47 R HN 0.662 nan 8.270 nan 0.000 0.580 48 R N -0.557 119.977 120.500 0.056 0.000 2.491 48 R HA 0.247 4.587 4.340 0.000 0.000 0.283 48 R C 0.782 177.140 176.300 0.097 0.000 1.072 48 R CA 1.104 57.233 56.100 0.048 0.000 1.048 48 R CB 0.685 30.973 30.300 -0.020 0.000 0.983 48 R HN 0.970 nan 8.270 nan 0.000 0.450 49 G N 2.309 111.181 108.800 0.120 0.000 2.347 49 G HA2 -0.348 3.612 3.960 0.000 0.000 0.247 49 G HA3 -0.348 3.612 3.960 0.000 0.000 0.247 49 G C 0.103 175.195 174.900 0.320 0.000 1.037 49 G CA -0.016 45.234 45.100 0.249 0.000 0.622 49 G HN 0.554 nan 8.290 nan 0.000 0.521 50 F N 3.251 123.287 119.950 0.143 0.000 2.578 50 F HA 0.440 4.967 4.527 0.000 0.000 0.376 50 F C 1.140 176.982 175.800 0.070 0.000 1.085 50 F CA 0.897 58.957 58.000 0.100 0.000 1.260 50 F CB 0.562 39.603 39.000 0.068 0.000 1.095 50 F HN 0.356 nan 8.300 nan 0.000 0.573 51 E N 4.250 124.235 120.200 -0.357 0.000 4.139 51 E HA 0.446 4.796 4.350 0.000 0.000 0.227 51 E C 0.569 176.985 176.600 -0.307 0.000 1.187 51 E CA -0.087 56.208 56.400 -0.175 0.000 1.324 51 E CB 0.451 30.093 29.700 -0.097 0.000 1.207 51 E HN 0.885 nan 8.360 nan 0.000 0.422 52 G N 1.127 109.712 108.800 -0.358 0.000 4.677 52 G HA2 -0.317 3.643 3.960 0.000 0.000 0.215 52 G HA3 -0.317 3.643 3.960 0.000 0.000 0.215 52 G C 0.848 175.510 174.900 -0.397 0.000 1.506 52 G CA 0.000 44.998 45.100 -0.171 0.000 1.016 52 G HN 1.120 nan 8.290 nan 0.000 0.653 53 G N -0.120 108.394 108.800 -0.477 0.000 4.452 53 G HA2 0.422 4.382 3.960 0.000 0.000 0.157 53 G HA3 0.422 4.382 3.960 0.000 0.000 0.157 53 G C 0.428 175.173 174.900 -0.258 0.000 0.823 53 G CA 1.158 46.051 45.100 -0.346 0.000 0.808 53 G HN 1.416 nan 8.290 nan 0.000 0.443 54 Q N 0.449 120.110 119.800 -0.232 0.000 2.421 54 Q HA 0.521 4.861 4.340 0.000 0.000 0.255 54 Q C 0.298 176.187 176.000 -0.184 0.000 1.013 54 Q CA -0.466 55.239 55.803 -0.163 0.000 0.895 54 Q CB 0.740 29.403 28.738 -0.124 0.000 1.271 54 Q HN 0.048 nan 8.270 nan 0.000 0.460 55 M N 3.432 122.946 119.600 -0.143 0.000 2.504 55 M HA 0.072 4.552 4.480 0.000 0.000 0.378 55 M C -2.269 173.918 176.300 -0.189 0.000 1.706 55 M CA -1.334 53.870 55.300 -0.161 0.000 1.036 55 M CB 0.071 32.599 32.600 -0.120 0.000 2.129 55 M HN 0.535 nan 8.290 nan 0.000 0.474 56 P HA -0.091 nan 4.420 nan 0.000 0.267 56 P C 0.695 177.869 177.300 -0.209 0.000 1.201 56 P CA -0.227 62.718 63.100 -0.258 0.000 0.775 56 P CB 0.462 31.878 31.700 -0.472 0.000 0.854 57 L N 3.792 124.993 121.223 -0.038 0.000 2.081 57 L HA -0.180 4.160 4.340 0.000 0.000 0.212 57 L C 1.558 178.456 176.870 0.046 0.000 1.080 57 L CA 1.802 56.655 54.840 0.022 0.000 0.754 57 L CB -1.542 40.568 42.059 0.083 0.000 0.893 57 L HN 0.479 nan 8.230 nan 0.000 0.433 58 Y N -2.372 117.936 120.300 0.013 0.000 2.506 58 Y HA 0.321 4.871 4.550 0.000 0.000 0.333 58 Y C 1.529 177.438 175.900 0.016 0.000 1.177 58 Y CA -0.325 57.787 58.100 0.019 0.000 1.292 58 Y CB -0.409 38.061 38.460 0.017 0.000 1.124 58 Y HN 0.018 nan 8.280 nan 0.000 0.507 59 R N 0.442 120.771 120.500 -0.286 0.000 3.372 59 R HA 0.167 4.507 4.340 0.000 0.000 0.150 59 R C 1.937 178.165 176.300 -0.121 0.000 0.739 59 R CA 0.779 56.716 56.100 -0.272 0.000 1.041 59 R CB -0.211 29.839 30.300 -0.415 0.000 1.530 59 R HN 0.395 nan 8.270 nan 0.000 0.534 60 R N 0.876 121.313 120.500 -0.106 0.000 2.152 60 R HA 0.030 4.370 4.340 0.000 0.000 0.232 60 R C 0.138 176.428 176.300 -0.017 0.000 1.117 60 R CA 0.820 56.887 56.100 -0.056 0.000 0.981 60 R CB -0.454 29.815 30.300 -0.052 0.000 0.870 60 R HN -0.112 nan 8.270 nan 0.000 0.451 61 L N 1.983 123.209 121.223 0.005 0.000 2.312 61 L HA 0.322 4.662 4.340 0.000 0.000 0.281 61 L C -1.880 175.034 176.870 0.073 0.000 1.070 61 L CA -2.232 52.636 54.840 0.047 0.000 0.805 61 L CB 0.440 42.546 42.059 0.078 0.000 1.174 61 L HN -0.139 nan 8.230 nan 0.000 0.434 62 P HA 0.129 nan 4.420 nan 0.000 0.272 62 P C -1.110 176.303 177.300 0.187 0.000 1.248 62 P CA -0.347 62.823 63.100 0.117 0.000 0.799 62 P CB 0.284 32.049 31.700 0.109 0.000 0.997 63 K N 0.925 121.425 120.400 0.167 0.000 2.575 63 K HA 0.365 4.685 4.320 0.000 0.000 0.236 63 K C -0.926 175.760 176.600 0.145 0.000 0.976 63 K CA -0.532 55.826 56.287 0.118 0.000 0.985 63 K CB 0.048 32.572 32.500 0.039 0.000 1.198 63 K HN 0.350 nan 8.250 nan 0.000 0.464 64 F N 0.794 120.770 119.950 0.043 0.000 2.405 64 F HA 0.523 5.050 4.527 0.000 0.000 0.358 64 F C 0.466 176.308 175.800 0.069 0.000 1.151 64 F CA -0.809 57.222 58.000 0.053 0.000 1.161 64 F CB 0.700 39.728 39.000 0.047 0.000 1.245 64 F HN 0.516 nan 8.300 nan 0.000 0.545 65 G N 2.770 111.602 108.800 0.054 0.000 2.782 65 G HA2 0.543 4.503 3.960 0.000 0.000 0.201 65 G HA3 0.543 4.503 3.960 0.000 0.000 0.201 65 G C -1.030 173.991 174.900 0.202 0.000 1.374 65 G CA -0.877 44.239 45.100 0.027 0.000 1.039 65 G HN 0.959 nan 8.290 nan 0.000 0.576 66 F N 0.268 120.208 119.950 -0.017 0.000 2.161 66 F HA -0.096 4.431 4.527 0.000 0.000 0.521 66 F C -0.059 175.739 175.800 -0.003 0.000 1.288 66 F CA -0.360 57.640 58.000 0.000 0.000 1.670 66 F CB -1.555 37.457 39.000 0.020 0.000 2.671 66 F HN 0.918 nan 8.300 nan 0.000 0.724 67 T N 2.873 117.291 114.554 -0.227 0.000 2.795 67 T HA 0.539 4.889 4.350 0.000 0.000 0.282 67 T C 1.230 175.646 174.700 -0.474 0.000 0.980 67 T CA -0.052 61.847 62.100 -0.336 0.000 1.012 67 T CB 1.628 70.416 68.868 -0.133 0.000 0.936 67 T HN 1.630 nan 8.240 nan 0.000 0.457 68 S N 3.029 118.443 115.700 -0.476 0.000 2.406 68 S HA -0.366 4.104 4.470 0.000 0.000 0.242 68 S C 1.680 176.187 174.600 -0.156 0.000 1.079 68 S CA 1.561 59.556 58.200 -0.342 0.000 1.133 68 S CB -0.903 62.180 63.200 -0.195 0.000 1.005 68 S HN 0.952 nan 8.310 nan 0.000 0.443 69 R N 0.763 121.208 120.500 -0.092 0.000 3.875 69 R HA -0.180 4.160 4.340 0.000 0.000 0.321 69 R C 0.767 177.072 176.300 0.009 0.000 1.196 69 R CA 1.647 57.736 56.100 -0.019 0.000 0.868 69 R CB -1.662 28.649 30.300 0.019 0.000 1.333 69 R HN 0.864 nan 8.270 nan 0.000 0.522 70 K N -2.755 117.644 120.400 -0.003 0.000 2.864 70 K HA 0.233 4.553 4.320 0.000 0.000 0.192 70 K C 1.376 178.003 176.600 0.046 0.000 1.576 70 K CA 0.479 56.789 56.287 0.039 0.000 1.283 70 K CB -0.345 32.165 32.500 0.016 0.000 1.778 70 K HN 0.032 nan 8.250 nan 0.000 0.611 71 A N 1.424 124.241 122.820 -0.005 0.000 2.131 71 A HA -0.021 4.299 4.320 0.000 0.000 0.220 71 A C 2.091 179.686 177.584 0.018 0.000 1.158 71 A CA 1.777 53.815 52.037 0.001 0.000 0.665 71 A CB -0.609 18.368 19.000 -0.037 0.000 0.795 71 A HN 0.459 nan 8.150 nan 0.000 0.460 72 A N 0.356 123.184 122.820 0.013 0.000 2.015 72 A HA 0.055 4.375 4.320 0.000 0.000 0.219 72 A C 1.760 179.363 177.584 0.031 0.000 1.163 72 A CA 1.254 53.298 52.037 0.013 0.000 0.646 72 A CB -0.565 18.437 19.000 0.003 0.000 0.806 72 A HN 1.067 nan 8.150 nan 0.000 0.448 73 I N -3.976 116.632 120.570 0.064 0.000 3.889 73 I HA 0.311 4.481 4.170 0.000 0.000 0.332 73 I C -0.569 175.626 176.117 0.130 0.000 1.493 73 I CA -0.080 61.263 61.300 0.072 0.000 1.158 73 I CB 0.392 38.436 38.000 0.074 0.000 1.117 73 I HN -0.112 nan 8.210 nan 0.000 0.411 74 T N 2.275 116.906 114.554 0.128 0.000 2.864 74 T HA 0.713 5.063 4.350 0.000 0.000 0.310 74 T C 0.306 175.055 174.700 0.081 0.000 1.040 74 T CA -0.363 61.833 62.100 0.160 0.000 0.977 74 T CB 1.421 70.379 68.868 0.149 0.000 0.976 74 T HN 0.420 nan 8.240 nan 0.000 0.459 75 A N 2.543 125.404 122.820 0.067 0.000 2.250 75 A HA 0.719 5.039 4.320 0.000 0.000 0.283 75 A C 0.174 177.781 177.584 0.037 0.000 1.206 75 A CA -0.568 51.491 52.037 0.038 0.000 0.840 75 A CB 0.523 19.536 19.000 0.023 0.000 1.220 75 A HN 0.755 nan 8.150 nan 0.000 0.505 76 E N 0.363 120.578 120.200 0.024 0.000 2.580 76 E HA 0.427 4.777 4.350 0.000 0.000 0.248 76 E C -1.330 175.279 176.600 0.015 0.000 1.018 76 E CA -0.264 56.149 56.400 0.020 0.000 0.775 76 E CB 0.466 30.175 29.700 0.015 0.000 1.378 76 E HN 0.551 nan 8.360 nan 0.000 0.401 77 I N 3.392 123.972 120.570 0.016 0.000 2.779 77 I HA 0.217 4.387 4.170 0.000 0.000 0.285 77 I C 0.556 176.679 176.117 0.010 0.000 1.134 77 I CA 0.031 61.338 61.300 0.012 0.000 1.398 77 I CB 0.639 38.647 38.000 0.012 0.000 1.404 77 I HN 0.459 nan 8.210 nan 0.000 0.587 78 R N 4.449 124.954 120.500 0.008 0.000 2.854 78 R HA 0.500 4.840 4.340 0.000 0.000 0.271 78 R C 0.203 176.507 176.300 0.006 0.000 0.994 78 R CA -0.969 55.135 56.100 0.007 0.000 0.945 78 R CB 1.020 31.323 30.300 0.005 0.000 1.194 78 R HN 0.459 nan 8.270 nan 0.000 0.476 79 L N 0.896 122.122 121.223 0.005 0.000 2.265 79 L HA -0.165 4.175 4.340 0.000 0.000 0.215 79 L C 1.904 178.776 176.870 0.004 0.000 1.117 79 L CA 1.564 56.406 54.840 0.005 0.000 0.782 79 L CB -0.439 41.623 42.059 0.004 0.000 0.914 79 L HN 0.865 nan 8.230 nan 0.000 0.441 80 S N -1.771 113.931 115.700 0.003 0.000 2.474 80 S HA -0.071 4.399 4.470 0.000 0.000 0.235 80 S C 0.750 175.351 174.600 0.002 0.000 0.997 80 S CA 0.373 58.575 58.200 0.003 0.000 0.949 80 S CB -0.346 62.855 63.200 0.002 0.000 0.766 80 S HN 0.374 nan 8.310 nan 0.000 0.517 81 D N 1.136 121.538 120.400 0.003 0.000 2.430 81 D HA 0.523 5.163 4.640 0.000 0.000 0.285 81 D C 1.486 177.788 176.300 0.002 0.000 1.210 81 D CA -0.232 53.770 54.000 0.002 0.000 1.080 81 D CB -0.061 40.741 40.800 0.003 0.000 1.134 81 D HN 0.178 nan 8.370 nan 0.000 0.562 82 L N -1.100 120.124 121.223 0.002 0.000 3.159 82 L HA -0.341 3.999 4.340 0.000 0.000 0.370 82 L C 1.666 178.537 176.870 0.001 0.000 1.458 82 L CA 1.845 56.687 54.840 0.002 0.000 3.093 82 L CB -1.704 40.357 42.059 0.003 0.000 1.152 82 L HN 0.478 nan 8.230 nan 0.000 0.779 83 A N 0.495 123.316 122.820 0.001 0.000 2.263 83 A HA 0.020 4.340 4.320 0.000 0.000 0.205 83 A C 1.409 178.993 177.584 0.000 0.000 1.226 83 A CA 1.595 53.632 52.037 0.001 0.000 0.810 83 A CB -0.580 18.420 19.000 0.001 0.000 0.784 83 A HN 0.705 nan 8.150 nan 0.000 0.486 84 K N -2.158 118.242 120.400 -0.000 0.000 2.603 84 K HA 0.247 4.567 4.320 0.000 0.000 0.195 84 K C 0.027 176.626 176.600 -0.001 0.000 1.213 84 K CA 0.019 56.306 56.287 -0.001 0.000 1.084 84 K CB -0.199 32.301 32.500 -0.001 0.000 0.981 84 K HN -0.001 nan 8.250 nan 0.000 0.577 85 V N 2.677 122.591 119.914 -0.001 0.000 3.413 85 V HA -0.001 4.119 4.120 0.000 0.000 0.344 85 V C -0.233 175.860 176.094 -0.002 0.000 1.225 85 V CA 0.622 62.921 62.300 -0.002 0.000 1.324 85 V CB -1.682 30.140 31.823 -0.001 0.000 1.161 85 V HN 0.636 nan 8.190 nan 0.000 0.432 86 E N 0.857 121.056 120.200 -0.002 0.000 2.708 86 E HA -0.031 4.319 4.350 0.000 0.000 0.150 86 E C 0.366 176.965 176.600 -0.002 0.000 1.853 86 E CA 1.339 57.738 56.400 -0.002 0.000 0.643 86 E CB -1.275 28.423 29.700 -0.003 0.000 1.078 86 E HN 1.482 nan 8.360 nan 0.000 0.345 87 G N 0.792 109.591 108.800 -0.001 0.000 2.542 87 G HA2 0.025 3.985 3.960 0.000 0.000 0.235 87 G HA3 0.025 3.985 3.960 0.000 0.000 0.235 87 G C 0.758 175.657 174.900 -0.001 0.000 1.286 87 G CA 0.008 45.107 45.100 -0.001 0.000 0.904 87 G HN 1.263 nan 8.290 nan 0.000 0.577 88 G N -1.838 106.962 108.800 -0.000 0.000 2.546 88 G HA2 0.592 4.552 3.960 0.000 0.000 0.239 88 G HA3 0.592 4.552 3.960 0.000 0.000 0.239 88 G C 1.076 175.976 174.900 0.000 0.000 1.476 88 G CA 1.180 46.280 45.100 0.000 0.000 1.064 88 G HN 2.436 nan 8.290 nan 0.000 0.561 89 V N -1.388 118.527 119.914 0.001 0.000 5.008 89 V HA -0.182 3.938 4.120 0.000 0.000 0.396 89 V C 0.173 176.268 176.094 0.000 0.000 0.688 89 V CA 0.304 62.605 62.300 0.001 0.000 1.527 89 V CB -0.681 31.142 31.823 -0.000 0.000 1.817 89 V HN 0.724 nan 8.190 nan 0.000 0.473 90 V N 7.803 127.718 119.914 0.001 0.000 2.055 90 V HA 0.187 4.307 4.120 0.000 0.000 0.248 90 V C 1.011 177.105 176.094 0.000 0.000 1.476 90 V CA 0.186 62.487 62.300 0.001 0.000 1.417 90 V CB 0.011 31.836 31.823 0.003 0.000 1.465 90 V HN 0.920 nan 8.190 nan 0.000 0.502 91 D N 1.687 122.086 120.400 -0.002 0.000 2.443 91 D HA -0.018 4.622 4.640 0.000 0.000 0.234 91 D C 1.567 177.863 176.300 -0.008 0.000 1.172 91 D CA 0.126 54.123 54.000 -0.005 0.000 0.878 91 D CB 1.191 41.986 40.800 -0.008 0.000 1.204 91 D HN 0.388 nan 8.370 nan 0.000 0.453 92 L N 1.397 122.614 121.223 -0.011 0.000 2.089 92 L HA -0.243 4.097 4.340 0.000 0.000 0.213 92 L C 1.598 178.450 176.870 -0.030 0.000 1.079 92 L CA 1.202 56.031 54.840 -0.019 0.000 0.758 92 L CB -0.848 41.193 42.059 -0.029 0.000 0.891 92 L HN 0.348 nan 8.230 nan 0.000 0.433 93 N N -0.774 117.908 118.700 -0.029 0.000 2.178 93 N HA 0.076 4.816 4.740 0.000 0.000 0.255 93 N C 0.999 176.497 175.510 -0.020 0.000 1.245 93 N CA 0.541 53.573 53.050 -0.030 0.000 0.893 93 N CB -0.563 37.906 38.487 -0.031 0.000 1.211 93 N HN 0.129 nan 8.380 nan 0.000 0.383 94 T N 1.129 115.673 114.554 -0.017 0.000 12.792 94 T HA -0.257 4.093 4.350 0.000 0.000 0.419 94 T C 1.655 176.348 174.700 -0.011 0.000 1.441 94 T CA 2.589 64.682 62.100 -0.012 0.000 2.374 94 T CB -1.574 67.288 68.868 -0.009 0.000 2.832 94 T HN 0.405 nan 8.240 nan 0.000 0.733 95 L N 1.681 122.898 121.223 -0.010 0.000 2.103 95 L HA -0.219 4.121 4.340 0.000 0.000 0.215 95 L C 2.533 179.397 176.870 -0.010 0.000 1.080 95 L CA 2.286 57.121 54.840 -0.008 0.000 0.764 95 L CB -0.596 41.459 42.059 -0.007 0.000 0.890 95 L HN 0.395 nan 8.230 nan 0.000 0.435 96 K N -0.150 120.241 120.400 -0.015 0.000 1.985 96 K HA -0.153 4.167 4.320 0.000 0.000 0.210 96 K C 2.291 178.883 176.600 -0.013 0.000 1.047 96 K CA 1.514 57.791 56.287 -0.016 0.000 0.932 96 K CB -0.477 32.010 32.500 -0.023 0.000 0.716 96 K HN 0.337 nan 8.250 nan 0.000 0.439 97 A N 1.425 124.237 122.820 -0.013 0.000 2.024 97 A HA -0.105 4.215 4.320 0.000 0.000 0.220 97 A C 2.173 179.752 177.584 -0.008 0.000 1.164 97 A CA 1.759 53.790 52.037 -0.011 0.000 0.643 97 A CB -0.563 18.431 19.000 -0.010 0.000 0.806 97 A HN 0.371 nan 8.150 nan 0.000 0.451 98 A N -0.659 122.156 122.820 -0.008 0.000 2.252 98 A HA 0.152 4.472 4.320 0.000 0.000 0.207 98 A C 0.630 178.211 177.584 -0.006 0.000 1.194 98 A CA 0.424 52.457 52.037 -0.006 0.000 0.809 98 A CB -1.018 17.979 19.000 -0.005 0.000 0.814 98 A HN 0.694 nan 8.150 nan 0.000 0.482 99 N N -1.195 117.501 118.700 -0.007 0.000 2.671 99 N HA -0.167 4.573 4.740 0.000 0.000 0.261 99 N C -0.258 175.249 175.510 -0.005 0.000 1.053 99 N CA 0.738 53.785 53.050 -0.006 0.000 0.732 99 N CB -0.831 37.653 38.487 -0.005 0.000 0.887 99 N HN 0.627 nan 8.380 nan 0.000 0.546 100 I N 0.209 120.776 120.570 -0.006 0.000 2.795 100 I HA 0.119 4.289 4.170 0.000 0.000 0.314 100 I C -0.659 175.456 176.117 -0.004 0.000 1.502 100 I CA -0.169 61.129 61.300 -0.004 0.000 0.781 100 I CB 0.076 38.074 38.000 -0.002 0.000 1.902 100 I HN 0.187 nan 8.210 nan 0.000 0.681 101 I N 0.489 121.055 120.570 -0.006 0.000 3.121 101 I HA 0.473 4.643 4.170 0.000 0.000 0.274 101 I C 0.665 176.776 176.117 -0.010 0.000 1.011 101 I CA 0.925 62.221 61.300 -0.007 0.000 1.782 101 I CB 0.601 38.594 38.000 -0.012 0.000 1.850 101 I HN 0.190 nan 8.210 nan 0.000 0.382 102 G N 1.636 110.427 108.800 -0.015 0.000 2.873 102 G HA2 0.056 4.016 3.960 0.000 0.000 0.507 102 G HA3 0.056 4.016 3.960 0.000 0.000 0.507 102 G C -0.055 174.830 174.900 -0.025 0.000 1.440 102 G CA -0.500 44.590 45.100 -0.017 0.000 1.016 102 G HN 0.052 nan 8.290 nan 0.000 0.615 103 I N 1.002 121.558 120.570 -0.023 0.000 2.479 103 I HA -0.228 3.942 4.170 0.000 0.000 0.258 103 I C 2.665 178.760 176.117 -0.036 0.000 1.165 103 I CA 1.699 62.983 61.300 -0.028 0.000 1.422 103 I CB -0.012 37.975 38.000 -0.022 0.000 1.087 103 I HN 0.603 nan 8.210 nan 0.000 0.441 104 Q N -0.266 119.515 119.800 -0.032 0.000 2.250 104 Q HA 0.138 4.478 4.340 0.000 0.000 0.200 104 Q C 1.124 177.091 176.000 -0.055 0.000 0.941 104 Q CA 0.177 55.958 55.803 -0.036 0.000 0.872 104 Q CB 0.190 28.915 28.738 -0.021 0.000 0.965 104 Q HN 0.336 nan 8.270 nan 0.000 0.480 105 I N 2.202 122.741 120.570 -0.051 0.000 3.055 105 I HA -0.201 3.969 4.170 0.000 0.000 0.308 105 I C 1.271 177.290 176.117 -0.163 0.000 1.224 105 I CA 1.277 62.537 61.300 -0.067 0.000 1.443 105 I CB 0.145 38.120 38.000 -0.043 0.000 1.318 105 I HN 0.312 nan 8.210 nan 0.000 0.577 106 E N 3.365 123.392 120.200 -0.288 0.000 2.603 106 E HA 0.189 4.539 4.350 0.000 0.000 0.218 106 E C -0.954 175.021 176.600 -1.041 0.000 0.878 106 E CA 0.174 56.153 56.400 -0.701 0.000 1.348 106 E CB 0.861 29.981 29.700 -0.966 0.000 1.318 106 E HN 0.437 nan 8.360 nan 0.000 0.673 107 F N 0.462 120.411 119.950 -0.002 0.000 2.613 107 F HA 0.729 5.256 4.527 0.000 0.000 0.310 107 F C -0.439 175.360 175.800 -0.003 0.000 1.085 107 F CA -1.176 56.823 58.000 -0.002 0.000 0.945 107 F CB 2.044 41.044 39.000 -0.001 0.000 1.298 107 F HN -0.176 nan 8.300 nan 0.000 0.455 108 A N 1.557 124.487 122.820 0.183 0.000 2.590 108 A HA 0.704 5.024 4.320 0.000 0.000 0.294 108 A C -1.682 175.946 177.584 0.073 0.000 1.046 108 A CA -1.086 51.010 52.037 0.098 0.000 0.684 108 A CB 1.821 20.854 19.000 0.054 0.000 1.279 108 A HN 0.552 nan 8.150 nan 0.000 0.415 109 K N 0.505 120.934 120.400 0.050 0.000 2.211 109 K HA 0.622 4.942 4.320 0.000 0.000 0.237 109 K C 0.585 177.200 176.600 0.025 0.000 1.002 109 K CA -0.663 55.645 56.287 0.035 0.000 0.885 109 K CB 1.787 34.303 32.500 0.027 0.000 1.136 109 K HN 0.369 nan 8.250 nan 0.000 0.448 110 V N 0.561 120.487 119.914 0.020 0.000 2.492 110 V HA -0.043 4.077 4.120 0.000 0.000 0.241 110 V C 0.677 176.778 176.094 0.012 0.000 1.041 110 V CA 0.316 62.625 62.300 0.015 0.000 1.057 110 V CB -0.449 31.382 31.823 0.013 0.000 0.711 110 V HN 0.657 nan 8.190 nan 0.000 0.468 111 I N -1.113 119.463 120.570 0.011 0.000 9.092 111 I HA -0.231 3.939 4.170 0.000 0.000 0.126 111 I C -0.489 175.632 176.117 0.007 0.000 1.832 111 I CA 0.222 61.527 61.300 0.009 0.000 2.088 111 I CB -0.872 37.133 38.000 0.009 0.000 3.892 111 I HN 0.297 nan 8.210 nan 0.000 0.185 112 L N 3.095 124.322 121.223 0.006 0.000 2.255 112 L HA 0.632 4.972 4.340 0.000 0.000 0.289 112 L C 0.975 177.848 176.870 0.005 0.000 1.046 112 L CA 0.200 55.043 54.840 0.005 0.000 0.816 112 L CB 1.215 43.276 42.059 0.004 0.000 1.197 112 L HN 0.774 nan 8.230 nan 0.000 0.427 113 A N 3.404 126.227 122.820 0.004 0.000 2.035 113 A HA 0.523 4.843 4.320 0.000 0.000 0.208 113 A C 1.336 178.921 177.584 0.003 0.000 1.206 113 A CA 0.595 52.635 52.037 0.004 0.000 0.773 113 A CB 0.079 19.082 19.000 0.004 0.000 0.878 113 A HN 1.299 nan 8.150 nan 0.000 0.469 114 G N -0.597 108.205 108.800 0.003 0.000 2.147 114 G HA2 0.075 4.035 3.960 0.000 0.000 0.128 114 G HA3 0.075 4.035 3.960 0.000 0.000 0.128 114 G C -0.520 174.382 174.900 0.003 0.000 1.026 114 G CA 0.101 45.203 45.100 0.003 0.000 0.693 114 G HN 0.571 nan 8.290 nan 0.000 0.499 115 E N -1.810 118.392 120.200 0.003 0.000 2.454 115 E HA 0.861 5.211 4.350 0.000 0.000 0.279 115 E C 0.289 176.890 176.600 0.003 0.000 1.029 115 E CA -0.185 56.217 56.400 0.002 0.000 0.831 115 E CB 2.282 31.983 29.700 0.002 0.000 1.405 115 E HN 1.034 nan 8.360 nan 0.000 0.463 116 V N -1.210 118.705 119.914 0.002 0.000 5.746 116 V HA -0.135 3.985 4.120 0.000 0.000 0.109 116 V C 0.541 176.636 176.094 0.002 0.000 1.157 116 V CA 1.637 63.938 62.300 0.003 0.000 0.666 116 V CB -0.505 31.320 31.823 0.003 0.000 0.806 116 V HN 0.816 nan 8.190 nan 0.000 0.699 117 T N 1.070 115.625 114.554 0.002 0.000 13.218 117 T HA -0.398 3.952 4.350 0.000 0.000 0.419 117 T C 0.936 175.637 174.700 0.002 0.000 1.441 117 T CA 3.222 65.323 62.100 0.002 0.000 2.361 117 T CB -2.023 66.845 68.868 0.001 0.000 2.810 117 T HN 1.843 nan 8.240 nan 0.000 0.629 118 T N 5.575 120.130 114.554 0.001 0.000 2.902 118 T HA 0.327 4.677 4.350 0.000 0.000 0.301 118 T C -2.801 171.900 174.700 0.002 0.000 1.012 118 T CA -1.214 60.887 62.100 0.001 0.000 1.151 118 T CB 0.451 69.319 68.868 0.001 0.000 0.946 118 T HN 0.174 nan 8.240 nan 0.000 0.542 119 P HA 0.239 nan 4.420 nan 0.000 0.264 119 P C -1.071 176.230 177.300 0.002 0.000 1.236 119 P CA -0.112 62.989 63.100 0.002 0.000 0.811 119 P CB 0.343 32.044 31.700 0.002 0.000 0.840 120 V N 3.036 122.951 119.914 0.002 0.000 2.914 120 V HA 0.627 4.747 4.120 0.000 0.000 0.314 120 V C 0.188 176.284 176.094 0.003 0.000 1.084 120 V CA -0.668 61.634 62.300 0.003 0.000 0.963 120 V CB 2.455 34.280 31.823 0.003 0.000 1.025 120 V HN 0.490 nan 8.190 nan 0.000 0.432 121 T N -0.068 114.488 114.554 0.003 0.000 2.864 121 T HA 0.582 4.932 4.350 0.000 0.000 0.310 121 T C -0.461 174.241 174.700 0.005 0.000 1.040 121 T CA -0.632 61.470 62.100 0.004 0.000 0.977 121 T CB 0.808 69.678 68.868 0.004 0.000 0.976 121 T HN 0.846 nan 8.240 nan 0.000 0.459 122 V N 2.010 121.928 119.914 0.006 0.000 2.655 122 V HA 0.546 4.666 4.120 0.000 0.000 0.300 122 V C 0.425 176.524 176.094 0.008 0.000 1.044 122 V CA -0.686 61.618 62.300 0.008 0.000 1.095 122 V CB 0.152 31.981 31.823 0.010 0.000 0.952 122 V HN 0.868 nan 8.190 nan 0.000 0.485 123 R N 2.780 123.284 120.500 0.007 0.000 2.670 123 R HA 0.547 4.887 4.340 0.000 0.000 0.289 123 R C 0.822 177.128 176.300 0.009 0.000 0.965 123 R CA -0.049 56.055 56.100 0.007 0.000 0.899 123 R CB 1.673 31.975 30.300 0.004 0.000 1.173 123 R HN 1.454 nan 8.270 nan 0.000 0.456 124 G N 2.701 111.509 108.800 0.013 0.000 2.395 124 G HA2 -0.263 3.697 3.960 0.000 0.000 0.300 124 G HA3 -0.263 3.697 3.960 0.000 0.000 0.300 124 G C -0.300 174.616 174.900 0.027 0.000 0.998 124 G CA 0.680 45.790 45.100 0.018 0.000 1.046 124 G HN 0.403 nan 8.290 nan 0.000 0.513 125 L N -2.456 118.787 121.223 0.033 0.000 2.510 125 L HA 0.749 5.089 4.340 0.000 0.000 0.252 125 L C 0.448 177.346 176.870 0.046 0.000 1.091 125 L CA -1.445 53.421 54.840 0.044 0.000 0.888 125 L CB 1.686 43.764 42.059 0.032 0.000 1.507 125 L HN 0.169 nan 8.230 nan 0.000 0.407 126 R N -0.467 120.064 120.500 0.051 0.000 2.856 126 R HA 0.879 5.219 4.340 0.000 0.000 0.258 126 R C -1.605 174.712 176.300 0.029 0.000 1.066 126 R CA -0.643 55.481 56.100 0.040 0.000 1.045 126 R CB 2.312 32.639 30.300 0.045 0.000 1.178 126 R HN 0.343 nan 8.270 nan 0.000 0.499 127 V N 0.363 120.289 119.914 0.021 0.000 3.036 127 V HA 0.285 4.405 4.120 0.000 0.000 0.288 127 V C -0.700 175.401 176.094 0.012 0.000 1.407 127 V CA -0.515 61.794 62.300 0.016 0.000 0.983 127 V CB 2.076 33.907 31.823 0.014 0.000 1.128 127 V HN 0.996 nan 8.190 nan 0.000 0.439 128 T N 2.388 116.948 114.554 0.010 0.000 2.795 128 T HA 0.203 4.553 4.350 0.000 0.000 0.314 128 T C 1.045 175.749 174.700 0.006 0.000 1.069 128 T CA 0.445 62.549 62.100 0.007 0.000 1.071 128 T CB 0.544 69.416 68.868 0.006 0.000 0.988 128 T HN 1.156 nan 8.240 nan 0.000 0.543 129 K N 0.040 120.443 120.400 0.005 0.000 2.486 129 K HA 0.176 4.496 4.320 0.000 0.000 0.194 129 K C 1.857 178.459 176.600 0.004 0.000 1.033 129 K CA 0.643 56.933 56.287 0.004 0.000 1.004 129 K CB -0.237 32.265 32.500 0.004 0.000 0.798 129 K HN 0.675 nan 8.250 nan 0.000 0.495 130 G N 0.321 109.124 108.800 0.004 0.000 2.796 130 G HA2 0.097 4.057 3.960 0.000 0.000 0.210 130 G HA3 0.097 4.057 3.960 0.000 0.000 0.210 130 G C 1.375 176.278 174.900 0.005 0.000 1.146 130 G CA 0.283 45.386 45.100 0.004 0.000 0.779 130 G HN 0.370 nan 8.290 nan 0.000 0.535 131 A N 1.253 124.076 122.820 0.005 0.000 2.063 131 A HA 0.192 4.512 4.320 0.000 0.000 0.211 131 A C 2.106 179.694 177.584 0.006 0.000 1.177 131 A CA 0.699 52.739 52.037 0.006 0.000 0.759 131 A CB -0.160 18.845 19.000 0.007 0.000 0.857 131 A HN 0.343 nan 8.150 nan 0.000 0.468 132 R N -0.420 120.084 120.500 0.006 0.000 2.340 132 R HA 0.382 4.722 4.340 0.000 0.000 0.215 132 R C 0.978 177.281 176.300 0.005 0.000 1.017 132 R CA 0.822 56.926 56.100 0.006 0.000 1.111 132 R CB -0.255 30.049 30.300 0.007 0.000 1.049 132 R HN 0.298 nan 8.270 nan 0.000 0.490 133 A N 1.011 123.834 122.820 0.005 0.000 2.121 133 A HA 0.423 4.743 4.320 0.000 0.000 0.215 133 A C 2.228 179.814 177.584 0.004 0.000 1.861 133 A CA 0.364 52.403 52.037 0.004 0.000 0.850 133 A CB -0.809 18.193 19.000 0.004 0.000 1.346 133 A HN 0.307 nan 8.150 nan 0.000 0.597 134 A N 0.244 123.066 122.820 0.004 0.000 1.997 134 A HA -0.210 4.110 4.320 0.000 0.000 0.221 134 A C 2.094 179.680 177.584 0.004 0.000 1.172 134 A CA 1.817 53.856 52.037 0.003 0.000 0.645 134 A CB -0.838 18.164 19.000 0.003 0.000 0.813 134 A HN 0.734 nan 8.150 nan 0.000 0.454 135 I N -0.841 119.732 120.570 0.004 0.000 2.142 135 I HA -0.252 3.918 4.170 0.000 0.000 0.240 135 I C 2.319 178.438 176.117 0.004 0.000 1.078 135 I CA 2.155 63.457 61.300 0.004 0.000 1.343 135 I CB -0.202 37.801 38.000 0.005 0.000 1.046 135 I HN 0.445 nan 8.210 nan 0.000 0.405 136 E N 0.605 120.807 120.200 0.004 0.000 2.158 136 E HA -0.103 4.247 4.350 0.000 0.000 0.191 136 E C 2.149 178.751 176.600 0.003 0.000 0.982 136 E CA 0.849 57.252 56.400 0.004 0.000 0.823 136 E CB -0.127 29.576 29.700 0.004 0.000 0.766 136 E HN 0.625 nan 8.360 nan 0.000 0.468 137 A N 1.141 123.963 122.820 0.003 0.000 2.076 137 A HA -0.071 4.249 4.320 0.000 0.000 0.220 137 A C 2.049 179.635 177.584 0.002 0.000 1.160 137 A CA 1.497 53.536 52.037 0.003 0.000 0.653 137 A CB -0.227 18.774 19.000 0.003 0.000 0.801 137 A HN 0.228 nan 8.150 nan 0.000 0.455 138 A N -1.676 121.145 122.820 0.003 0.000 2.507 138 A HA 0.479 4.799 4.320 0.000 0.000 0.270 138 A C 1.368 178.953 177.584 0.002 0.000 1.318 138 A CA 0.764 52.803 52.037 0.002 0.000 0.924 138 A CB -0.954 18.047 19.000 0.002 0.000 1.061 138 A HN 1.831 nan 8.150 nan 0.000 0.516 139 G N -1.074 107.727 108.800 0.002 0.000 2.182 139 G HA2 0.022 3.982 3.960 0.000 0.000 0.248 139 G HA3 0.022 3.982 3.960 0.000 0.000 0.248 139 G C 0.564 175.465 174.900 0.003 0.000 1.042 139 G CA 0.277 45.378 45.100 0.002 0.000 0.775 139 G HN 1.330 nan 8.290 nan 0.000 0.501 140 G N -1.027 107.775 108.800 0.003 0.000 2.552 140 G HA2 0.739 4.699 3.960 0.000 0.000 0.318 140 G HA3 0.739 4.699 3.960 0.000 0.000 0.318 140 G C -0.354 174.548 174.900 0.004 0.000 1.240 140 G CA -0.104 44.998 45.100 0.004 0.000 1.002 140 G HN 0.551 nan 8.290 nan 0.000 0.493 141 K N -1.007 119.395 120.400 0.005 0.000 2.508 141 K HA 0.565 4.885 4.320 0.000 0.000 0.260 141 K C -1.678 174.926 176.600 0.006 0.000 0.949 141 K CA -0.787 55.503 56.287 0.005 0.000 0.834 141 K CB 2.134 34.636 32.500 0.005 0.000 1.365 141 K HN 0.240 nan 8.250 nan 0.000 0.437 142 I N 3.263 123.837 120.570 0.007 0.000 2.441 142 I HA 0.139 4.309 4.170 0.000 0.000 0.295 142 I C 1.257 177.380 176.117 0.010 0.000 0.994 142 I CA -0.316 60.990 61.300 0.009 0.000 1.144 142 I CB 1.824 39.829 38.000 0.010 0.000 1.314 142 I HN 0.748 nan 8.210 nan 0.000 0.445 143 E N 4.321 124.528 120.200 0.012 0.000 2.012 143 E HA -0.017 4.333 4.350 0.000 0.000 0.192 143 E C 0.385 176.994 176.600 0.015 0.000 0.977 143 E CA 0.389 56.796 56.400 0.012 0.000 0.832 143 E CB -0.313 29.395 29.700 0.013 0.000 0.790 143 E HN 0.531 nan 8.360 nan 0.000 0.466 144 E N 0.000 120.211 120.200 0.019 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.413 56.400 0.021 0.000 0.976 144 E CB 0.000 29.710 29.700 0.017 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440