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 3fik_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 2.059 123.282 121.223 0.000 0.000 2.381 3 L HA 0.486 4.826 4.340 0.000 0.000 0.274 3 L C -0.770 176.100 176.870 0.000 0.000 0.988 3 L CA -0.639 54.201 54.840 0.000 0.000 0.824 3 L CB 2.009 44.068 42.059 0.000 0.000 1.263 3 L HN 0.460 nan 8.230 nan 0.000 0.410 4 N N 0.532 119.232 118.700 0.000 0.000 2.926 4 N HA -0.141 4.599 4.740 0.000 0.000 0.249 4 N C 0.460 175.971 175.510 0.001 0.000 1.100 4 N CA 1.280 54.330 53.050 0.001 0.000 0.777 4 N CB -1.291 37.196 38.487 0.000 0.000 1.112 4 N HN 0.861 nan 8.380 nan 0.000 0.552 5 T N -2.900 111.654 114.554 0.001 0.000 3.200 5 T HA 0.452 4.802 4.350 0.000 0.000 0.284 5 T C 0.639 175.339 174.700 0.001 0.000 1.009 5 T CA -0.364 61.736 62.100 0.001 0.000 0.907 5 T CB 0.532 69.400 68.868 0.001 0.000 1.120 5 T HN 0.170 nan 8.240 nan 0.000 0.534 6 L N 2.154 123.377 121.223 0.001 0.000 2.469 6 L HA 0.734 5.074 4.340 0.000 0.000 0.253 6 L C 0.511 177.382 176.870 0.001 0.000 1.143 6 L CA -0.804 54.037 54.840 0.001 0.000 0.804 6 L CB 1.298 43.357 42.059 0.001 0.000 1.214 6 L HN 0.463 nan 8.230 nan 0.000 0.476 7 S N -0.823 114.878 115.700 0.001 0.000 2.618 7 S HA 0.705 5.175 4.470 0.000 0.000 0.277 7 S C -2.653 171.947 174.600 0.001 0.000 1.138 7 S CA -1.137 57.063 58.200 0.001 0.000 0.844 7 S CB 1.304 64.505 63.200 0.001 0.000 1.127 7 S HN 0.459 nan 8.310 nan 0.000 0.474 8 P HA 0.438 nan 4.420 nan 0.000 0.271 8 P C -0.254 177.046 177.300 0.001 0.000 1.233 8 P CA -0.337 62.763 63.100 0.001 0.000 0.789 8 P CB 0.039 31.739 31.700 0.001 0.000 0.951 9 A N 1.436 124.257 122.820 0.001 0.000 2.407 9 A HA 0.179 4.499 4.320 0.000 0.000 0.248 9 A C 0.006 177.591 177.584 0.001 0.000 1.082 9 A CA -0.349 51.688 52.037 0.001 0.000 0.785 9 A CB -0.300 18.700 19.000 0.001 0.000 1.020 9 A HN 0.551 nan 8.150 nan 0.000 0.489 10 E N 0.750 120.950 120.200 0.001 0.000 2.070 10 E HA 0.450 4.801 4.350 0.000 0.000 0.282 10 E C 0.996 177.596 176.600 0.001 0.000 1.104 10 E CA 1.078 57.479 56.400 0.001 0.000 0.876 10 E CB 0.468 30.169 29.700 0.001 0.000 1.055 10 E HN 1.195 nan 8.360 nan 0.000 0.401 11 G N 2.484 111.285 108.800 0.001 0.000 2.279 11 G HA2 -0.389 3.572 3.960 0.000 0.000 0.223 11 G HA3 -0.389 3.572 3.960 0.000 0.000 0.223 11 G C 1.497 176.398 174.900 0.001 0.000 1.015 11 G CA 0.434 45.535 45.100 0.001 0.000 0.621 11 G HN 0.498 nan 8.290 nan 0.000 0.506 12 S N 0.194 115.894 115.700 0.001 0.000 2.381 12 S HA -0.106 4.364 4.470 0.000 0.000 0.230 12 S C 1.157 175.758 174.600 0.001 0.000 1.052 12 S CA 2.038 60.239 58.200 0.001 0.000 1.068 12 S CB -0.215 62.986 63.200 0.001 0.000 0.918 12 S HN 0.462 nan 8.310 nan 0.000 0.448 13 K N 1.923 122.324 120.400 0.001 0.000 2.211 13 K HA 0.495 4.816 4.320 0.000 0.000 0.275 13 K C -0.588 176.013 176.600 0.001 0.000 1.024 13 K CA -0.117 56.171 56.287 0.001 0.000 0.887 13 K CB 1.649 34.149 32.500 0.001 0.000 1.084 13 K HN 0.282 nan 8.250 nan 0.000 0.463 14 K N 0.345 120.746 120.400 0.001 0.000 2.466 14 K HA 0.531 4.851 4.320 0.000 0.000 0.260 14 K C -0.906 175.695 176.600 0.002 0.000 1.011 14 K CA -0.950 55.338 56.287 0.002 0.000 0.871 14 K CB 2.070 34.571 32.500 0.002 0.000 1.404 14 K HN 0.644 nan 8.250 nan 0.000 0.450 15 A N 0.812 123.633 122.820 0.002 0.000 2.540 15 A HA 0.364 4.684 4.320 0.000 0.000 0.239 15 A C 0.516 178.101 177.584 0.002 0.000 1.061 15 A CA 0.609 52.647 52.037 0.002 0.000 0.758 15 A CB -0.224 18.777 19.000 0.002 0.000 0.991 15 A HN 0.737 nan 8.150 nan 0.000 0.502 16 G N 1.070 109.872 108.800 0.002 0.000 2.588 16 G HA2 0.508 4.468 3.960 0.000 0.000 0.278 16 G HA3 0.508 4.468 3.960 0.000 0.000 0.278 16 G C -0.178 174.724 174.900 0.002 0.000 1.307 16 G CA -0.546 44.555 45.100 0.002 0.000 1.016 16 G HN 0.776 nan 8.290 nan 0.000 0.503 17 K N -0.800 119.601 120.400 0.002 0.000 2.469 17 K HA 0.614 4.934 4.320 0.000 0.000 0.254 17 K C -0.916 175.685 176.600 0.002 0.000 0.939 17 K CA -0.787 55.502 56.287 0.002 0.000 0.812 17 K CB 2.880 35.381 32.500 0.001 0.000 1.301 17 K HN 0.505 nan 8.250 nan 0.000 0.433 18 R N 3.313 123.815 120.500 0.003 0.000 3.146 18 R HA 0.185 4.526 4.340 0.000 0.000 0.283 18 R C -1.539 174.764 176.300 0.006 0.000 1.375 18 R CA -0.186 55.916 56.100 0.004 0.000 1.029 18 R CB 0.354 30.656 30.300 0.004 0.000 1.375 18 R HN 0.551 nan 8.270 nan 0.000 0.380 19 L N 1.895 123.121 121.223 0.006 0.000 2.431 19 L HA 0.590 4.930 4.340 0.000 0.000 0.260 19 L C 1.441 178.317 176.870 0.010 0.000 1.098 19 L CA 0.389 55.234 54.840 0.008 0.000 0.800 19 L CB 1.330 43.394 42.059 0.007 0.000 1.210 19 L HN 0.925 nan 8.230 nan 0.000 0.465 20 G N 0.641 109.448 108.800 0.013 0.000 2.205 20 G HA2 -0.250 3.711 3.960 0.000 0.000 0.261 20 G HA3 -0.250 3.711 3.960 0.000 0.000 0.261 20 G C 0.158 175.065 174.900 0.011 0.000 0.980 20 G CA -0.028 45.080 45.100 0.013 0.000 0.632 20 G HN 0.519 nan 8.290 nan 0.000 0.533 21 R N -0.255 120.251 120.500 0.010 0.000 2.740 21 R HA 0.703 5.043 4.340 0.000 0.000 0.282 21 R C 0.504 176.810 176.300 0.010 0.000 0.969 21 R CA 0.663 56.768 56.100 0.009 0.000 0.918 21 R CB 1.959 32.264 30.300 0.007 0.000 1.175 21 R HN 1.661 nan 8.270 nan 0.000 0.464 22 G N 1.007 109.813 108.800 0.010 0.000 2.539 22 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 22 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 22 G C -0.131 174.776 174.900 0.011 0.000 1.258 22 G CA -0.290 44.816 45.100 0.010 0.000 0.846 22 G HN 0.799 nan 8.290 nan 0.000 0.647 23 I N -2.758 117.818 120.570 0.010 0.000 4.665 23 I HA 0.621 4.791 4.170 0.000 0.000 0.360 23 I C 0.893 177.017 176.117 0.010 0.000 1.259 23 I CA 0.322 61.629 61.300 0.011 0.000 1.301 23 I CB 1.081 39.085 38.000 0.008 0.000 1.746 23 I HN 1.814 nan 8.210 nan 0.000 0.598 24 G N 1.733 110.539 108.800 0.010 0.000 5.153 24 G HA2 0.128 4.089 3.960 0.000 0.000 0.213 24 G HA3 0.128 4.089 3.960 0.000 0.000 0.213 24 G C 0.297 175.202 174.900 0.008 0.000 1.576 24 G CA 0.407 45.512 45.100 0.009 0.000 0.640 24 G HN 0.228 nan 8.290 nan 0.000 0.237 25 S N -0.592 115.113 115.700 0.009 0.000 2.614 25 S HA 0.451 4.921 4.470 0.000 0.000 0.230 25 S C 1.812 176.417 174.600 0.008 0.000 0.952 25 S CA 0.553 58.758 58.200 0.008 0.000 0.949 25 S CB 0.494 63.698 63.200 0.008 0.000 0.786 25 S HN 1.877 nan 8.310 nan 0.000 0.478 26 G N 0.642 109.448 108.800 0.010 0.000 2.199 26 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 26 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 26 G C -0.225 174.683 174.900 0.014 0.000 0.982 26 G CA 0.358 45.465 45.100 0.011 0.000 0.632 26 G HN 1.179 nan 8.290 nan 0.000 0.529 27 L N -3.921 117.311 121.223 0.015 0.000 2.720 27 L HA 1.041 5.382 4.340 0.000 0.000 0.261 27 L C 0.413 177.296 176.870 0.021 0.000 1.046 27 L CA -0.193 54.659 54.840 0.020 0.000 0.886 27 L CB 0.838 42.907 42.059 0.017 0.000 1.493 27 L HN 0.878 nan 8.230 nan 0.000 0.407 28 G N -0.254 108.563 108.800 0.028 0.000 3.340 28 G HA2 0.450 4.410 3.960 0.000 0.000 0.176 28 G HA3 0.450 4.410 3.960 0.000 0.000 0.176 28 G C -1.258 173.663 174.900 0.035 0.000 1.103 28 G CA -0.507 44.610 45.100 0.028 0.000 0.779 28 G HN 0.896 nan 8.290 nan 0.000 0.673 29 K N 0.408 120.835 120.400 0.044 0.000 2.350 29 K HA 0.435 4.755 4.320 0.000 0.000 0.279 29 K C -0.511 176.137 176.600 0.080 0.000 1.027 29 K CA 0.608 56.928 56.287 0.054 0.000 0.969 29 K CB 0.410 32.944 32.500 0.057 0.000 0.954 29 K HN 0.408 nan 8.250 nan 0.000 0.474 30 T N 0.705 115.290 114.554 0.051 0.000 3.803 30 T HA -0.167 4.183 4.350 0.000 0.000 0.376 30 T C 0.361 175.057 174.700 -0.007 0.000 0.761 30 T CA 0.786 62.902 62.100 0.027 0.000 1.962 30 T CB -1.523 67.377 68.868 0.054 0.000 1.780 30 T HN 0.947 nan 8.240 nan 0.000 0.771 31 G N -0.939 107.861 108.800 0.001 0.000 2.367 31 G HA2 0.582 4.542 3.960 0.000 0.000 0.314 31 G HA3 0.582 4.542 3.960 0.000 0.000 0.314 31 G C 1.005 175.881 174.900 -0.039 0.000 1.130 31 G CA 0.024 45.117 45.100 -0.012 0.000 0.864 31 G HN 1.422 nan 8.290 nan 0.000 0.486 32 G N 1.251 110.016 108.800 -0.059 0.000 2.225 32 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 32 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 32 G C 1.143 175.999 174.900 -0.073 0.000 0.988 32 G CA 0.554 45.623 45.100 -0.051 0.000 0.625 32 G HN 0.765 nan 8.290 nan 0.000 0.527 33 R N 0.544 120.976 120.500 -0.114 0.000 2.437 33 R HA 0.451 4.791 4.340 0.000 0.000 0.257 33 R C 1.698 177.886 176.300 -0.186 0.000 0.927 33 R CA 0.503 56.537 56.100 -0.110 0.000 1.078 33 R CB 0.529 30.781 30.300 -0.079 0.000 1.161 33 R HN 1.189 nan 8.270 nan 0.000 0.529 34 G N 1.559 110.177 108.800 -0.302 0.000 2.581 34 G HA2 -0.297 3.663 3.960 0.000 0.000 0.289 34 G HA3 -0.297 3.663 3.960 0.000 0.000 0.289 34 G C -0.730 173.741 174.900 -0.716 0.000 1.303 34 G CA -0.204 44.606 45.100 -0.483 0.000 0.931 34 G HN 0.408 nan 8.290 nan 0.000 0.555 35 H N 1.149 120.225 119.070 0.009 0.000 2.689 35 H HA 0.485 5.041 4.556 0.000 0.000 0.346 35 H C 0.602 175.936 175.328 0.010 0.000 1.037 35 H CA -0.065 55.988 56.048 0.008 0.000 1.234 35 H CB 1.697 31.464 29.762 0.007 0.000 1.572 35 H HN 0.767 nan 8.280 nan 0.000 0.524 36 K N 0.719 121.195 120.400 0.127 0.000 1.383 36 K HA -0.159 4.161 4.320 0.000 0.000 0.667 36 K C 0.583 177.209 176.600 0.043 0.000 2.564 36 K CA 1.212 57.542 56.287 0.072 0.000 1.862 36 K CB -0.653 31.886 32.500 0.065 0.000 2.791 36 K HN 1.170 nan 8.250 nan 0.000 0.165 37 G N 0.216 109.036 108.800 0.034 0.000 2.710 37 G HA2 -0.278 3.683 3.960 0.000 0.000 0.668 37 G HA3 -0.278 3.683 3.960 0.000 0.000 0.668 37 G C 0.469 175.383 174.900 0.022 0.000 1.320 37 G CA 0.746 45.863 45.100 0.028 0.000 0.860 37 G HN 0.710 nan 8.290 nan 0.000 0.538 38 Q N 0.127 119.942 119.800 0.025 0.000 2.170 38 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 38 Q C 2.605 178.617 176.000 0.021 0.000 0.976 38 Q CA 1.999 57.815 55.803 0.022 0.000 0.858 38 Q CB -0.244 28.514 28.738 0.034 0.000 0.907 38 Q HN 0.692 nan 8.270 nan 0.000 0.433 39 K N -0.286 120.127 120.400 0.021 0.000 2.442 39 K HA -0.045 4.276 4.320 0.000 0.000 0.198 39 K C 1.071 177.668 176.600 -0.006 0.000 1.042 39 K CA 1.363 57.657 56.287 0.012 0.000 0.958 39 K CB 0.084 32.589 32.500 0.007 0.000 0.766 39 K HN 0.111 nan 8.250 nan 0.000 0.474 40 S N 0.220 115.916 115.700 -0.007 0.000 2.574 40 S HA 0.300 4.771 4.470 0.000 0.000 0.242 40 S C 0.011 174.610 174.600 -0.001 0.000 0.982 40 S CA -0.942 57.248 58.200 -0.016 0.000 0.977 40 S CB 0.163 63.350 63.200 -0.022 0.000 0.814 40 S HN 0.057 nan 8.310 nan 0.000 0.464 41 R N 2.408 122.910 120.500 0.003 0.000 2.732 41 R HA 0.502 4.842 4.340 0.000 0.000 0.278 41 R C 0.050 176.351 176.300 0.003 0.000 0.976 41 R CA -0.434 55.669 56.100 0.005 0.000 0.963 41 R CB 1.524 31.826 30.300 0.005 0.000 1.150 41 R HN 0.505 nan 8.270 nan 0.000 0.478 42 S N -0.453 115.249 115.700 0.002 0.000 2.560 42 S HA 0.326 4.797 4.470 0.000 0.000 0.284 42 S C 1.005 175.605 174.600 -0.000 0.000 1.327 42 S CA 0.417 58.618 58.200 0.001 0.000 1.055 42 S CB 0.788 63.989 63.200 0.001 0.000 0.868 42 S HN 0.903 nan 8.310 nan 0.000 0.506 43 G N 0.983 109.783 108.800 -0.000 0.000 2.131 43 G HA2 0.389 4.350 3.960 0.000 0.000 0.201 43 G HA3 0.389 4.350 3.960 0.000 0.000 0.201 43 G C 0.900 175.799 174.900 -0.000 0.000 1.000 43 G CA 0.033 45.132 45.100 -0.003 0.000 0.680 43 G HN 2.539 nan 8.290 nan 0.000 0.514 44 G N -2.017 106.785 108.800 0.004 0.000 2.730 44 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 44 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 44 G C 0.936 175.845 174.900 0.014 0.000 1.343 44 G CA 0.753 45.860 45.100 0.011 0.000 0.826 44 G HN 1.836 nan 8.290 nan 0.000 0.582 45 G N -1.560 107.254 108.800 0.023 0.000 3.062 45 G HA2 0.616 4.576 3.960 0.000 0.000 0.228 45 G HA3 0.616 4.576 3.960 0.000 0.000 0.228 45 G C 0.369 175.304 174.900 0.060 0.000 1.094 45 G CA 1.378 46.498 45.100 0.032 0.000 0.782 45 G HN 2.141 nan 8.290 nan 0.000 0.541 46 V N 0.424 120.377 119.914 0.066 0.000 3.098 46 V HA 0.699 4.819 4.120 0.000 0.000 0.294 46 V C -1.843 174.309 176.094 0.096 0.000 1.351 46 V CA -1.235 61.133 62.300 0.113 0.000 0.999 46 V CB 2.113 33.999 31.823 0.104 0.000 1.104 46 V HN 0.511 nan 8.190 nan 0.000 0.438 47 R N 4.654 125.235 120.500 0.135 0.000 2.637 47 R HA 0.731 5.072 4.340 0.000 0.000 0.291 47 R C -0.538 175.847 176.300 0.141 0.000 0.963 47 R CA -0.953 55.209 56.100 0.103 0.000 0.901 47 R CB 1.815 32.156 30.300 0.068 0.000 1.160 47 R HN 0.749 nan 8.270 nan 0.000 0.457 48 R N 0.723 121.276 120.500 0.089 0.000 2.679 48 R HA 0.170 4.510 4.340 0.000 0.000 0.268 48 R C 0.729 177.092 176.300 0.104 0.000 1.044 48 R CA 1.302 57.452 56.100 0.083 0.000 1.105 48 R CB 0.386 30.712 30.300 0.044 0.000 0.989 48 R HN 1.067 nan 8.270 nan 0.000 0.447 49 G N 1.266 110.141 108.800 0.125 0.000 2.176 49 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 49 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 49 G C -0.225 174.850 174.900 0.291 0.000 0.979 49 G CA -0.087 45.106 45.100 0.154 0.000 0.641 49 G HN 0.548 nan 8.290 nan 0.000 0.530 50 F N 0.999 120.999 119.950 0.082 0.000 2.574 50 F HA 0.575 5.103 4.527 0.000 0.000 0.313 50 F C 0.046 175.879 175.800 0.055 0.000 1.130 50 F CA -0.445 57.596 58.000 0.069 0.000 0.936 50 F CB 1.449 40.474 39.000 0.042 0.000 1.219 50 F HN 0.054 nan 8.300 nan 0.000 0.445 51 E N 4.294 124.088 120.200 -0.675 0.000 3.293 51 E HA 0.381 4.731 4.350 0.000 0.000 0.174 51 E C 0.453 176.711 176.600 -0.570 0.000 0.958 51 E CA 0.134 56.270 56.400 -0.439 0.000 1.352 51 E CB 0.298 29.881 29.700 -0.195 0.000 1.066 51 E HN 0.987 nan 8.360 nan 0.000 0.448 52 G N 0.640 108.771 108.800 -1.114 0.000 2.553 52 G HA2 -0.330 3.630 3.960 0.000 0.000 0.242 52 G HA3 -0.330 3.630 3.960 0.000 0.000 0.242 52 G C 0.814 175.450 174.900 -0.439 0.000 1.277 52 G CA 0.107 44.788 45.100 -0.699 0.000 0.910 52 G HN 0.550 nan 8.290 nan 0.000 0.576 53 G N 0.012 108.714 108.800 -0.164 0.000 2.712 53 G HA2 0.306 4.266 3.960 0.000 0.000 0.212 53 G HA3 0.306 4.266 3.960 0.000 0.000 0.212 53 G C 0.815 175.670 174.900 -0.075 0.000 1.142 53 G CA 1.137 46.199 45.100 -0.064 0.000 0.789 53 G HN 0.855 nan 8.290 nan 0.000 0.535 54 Q N 0.674 120.406 119.800 -0.114 0.000 2.286 54 Q HA 0.171 4.511 4.340 0.000 0.000 0.290 54 Q C 0.282 176.211 176.000 -0.119 0.000 1.049 54 Q CA 0.013 55.752 55.803 -0.108 0.000 0.923 54 Q CB 0.669 29.337 28.738 -0.118 0.000 1.183 54 Q HN 0.305 nan 8.270 nan 0.000 0.383 55 M N 3.429 122.968 119.600 -0.102 0.000 2.234 55 M HA -0.029 4.451 4.480 0.000 0.000 0.326 55 M C -1.979 174.203 176.300 -0.196 0.000 1.077 55 M CA -0.917 54.308 55.300 -0.125 0.000 1.052 55 M CB -0.488 32.050 32.600 -0.104 0.000 1.607 55 M HN 0.323 nan 8.290 nan 0.000 0.445 56 P HA -0.025 nan 4.420 nan 0.000 0.266 56 P C 0.059 177.090 177.300 -0.449 0.000 1.193 56 P CA 0.301 63.030 63.100 -0.618 0.000 0.770 56 P CB 0.418 31.384 31.700 -1.224 0.000 0.836 57 L N 1.619 122.633 121.223 -0.347 0.000 2.375 57 L HA -0.036 4.304 4.340 0.000 0.000 0.215 57 L C 1.757 178.574 176.870 -0.088 0.000 1.108 57 L CA 0.802 55.561 54.840 -0.136 0.000 0.830 57 L CB -0.763 41.288 42.059 -0.013 0.000 0.959 57 L HN 0.486 nan 8.230 nan 0.000 0.457 58 Y N -0.767 119.533 120.300 -0.000 0.000 2.529 58 Y HA 0.275 4.825 4.550 0.000 0.000 0.290 58 Y C 0.682 176.585 175.900 0.005 0.000 1.177 58 Y CA -0.618 57.481 58.100 -0.002 0.000 1.305 58 Y CB -0.244 38.214 38.460 -0.003 0.000 1.047 58 Y HN -0.084 nan 8.280 nan 0.000 0.522 59 R N 1.664 122.000 120.500 -0.273 0.000 2.575 59 R HA 0.404 4.744 4.340 0.000 0.000 0.292 59 R C -0.307 175.904 176.300 -0.149 0.000 1.246 59 R CA -0.341 55.680 56.100 -0.132 0.000 0.973 59 R CB 1.017 31.264 30.300 -0.089 0.000 1.187 59 R HN 0.608 nan 8.270 nan 0.000 0.478 60 R N 0.128 120.586 120.500 -0.071 0.000 2.208 60 R HA 0.098 4.439 4.340 0.000 0.000 0.131 60 R C -0.755 175.538 176.300 -0.011 0.000 0.610 60 R CA -0.380 55.689 56.100 -0.051 0.000 1.080 60 R CB 0.108 30.365 30.300 -0.071 0.000 1.294 60 R HN 0.138 nan 8.270 nan 0.000 0.476 61 L N 1.912 123.144 121.223 0.015 0.000 2.303 61 L HA 0.710 5.051 4.340 0.000 0.000 0.266 61 L C -1.887 175.028 176.870 0.075 0.000 1.011 61 L CA -2.074 52.799 54.840 0.054 0.000 0.818 61 L CB 0.446 42.570 42.059 0.109 0.000 1.326 61 L HN -0.110 nan 8.230 nan 0.000 0.435 62 P HA 0.295 nan 4.420 nan 0.000 0.275 62 P C -0.872 176.538 177.300 0.184 0.000 1.270 62 P CA -0.386 62.784 63.100 0.117 0.000 0.791 62 P CB 0.545 32.309 31.700 0.108 0.000 1.089 63 K N -0.024 120.469 120.400 0.155 0.000 2.203 63 K HA 0.681 5.002 4.320 0.000 0.000 0.251 63 K C -0.713 176.022 176.600 0.224 0.000 0.944 63 K CA -0.463 55.893 56.287 0.115 0.000 0.829 63 K CB 1.275 33.796 32.500 0.036 0.000 1.125 63 K HN 0.471 nan 8.250 nan 0.000 0.430 64 F N -1.873 118.094 119.950 0.028 0.000 2.713 64 F HA 0.731 5.258 4.527 0.000 0.000 0.311 64 F C -0.225 175.605 175.800 0.051 0.000 1.141 64 F CA -0.601 57.415 58.000 0.027 0.000 0.939 64 F CB 1.121 40.132 39.000 0.019 0.000 1.325 64 F HN 0.749 nan 8.300 nan 0.000 0.453 65 G N 0.442 109.478 108.800 0.394 0.000 2.592 65 G HA2 0.363 4.323 3.960 0.000 0.000 0.684 65 G HA3 0.363 4.323 3.960 0.000 0.000 0.684 65 G C -2.097 172.982 174.900 0.298 0.000 1.291 65 G CA -0.421 44.863 45.100 0.308 0.000 0.891 65 G HN 1.798 nan 8.290 nan 0.000 0.544 66 F N -0.198 119.789 119.950 0.061 0.000 2.719 66 F HA 0.690 5.217 4.527 0.000 0.000 0.309 66 F C 0.635 176.451 175.800 0.026 0.000 1.138 66 F CA 0.158 58.180 58.000 0.036 0.000 0.943 66 F CB 1.189 40.212 39.000 0.038 0.000 1.304 66 F HN 1.321 nan 8.300 nan 0.000 0.445 67 T N 0.498 114.816 114.554 -0.393 0.000 2.828 67 T HA 0.480 4.830 4.350 0.000 0.000 0.290 67 T C 0.644 175.108 174.700 -0.393 0.000 1.019 67 T CA -0.100 61.781 62.100 -0.365 0.000 1.031 67 T CB 1.248 69.897 68.868 -0.366 0.000 1.001 67 T HN 0.523 nan 8.240 nan 0.000 0.531 68 S N 0.753 116.328 115.700 -0.208 0.000 2.303 68 S HA 0.204 4.674 4.470 0.000 0.000 0.170 68 S C 0.533 175.034 174.600 -0.165 0.000 1.226 68 S CA -0.287 57.828 58.200 -0.142 0.000 1.750 68 S CB -0.491 62.671 63.200 -0.064 0.000 0.714 68 S HN 0.850 nan 8.310 nan 0.000 0.383 69 R N 0.617 121.058 120.500 -0.099 0.000 3.418 69 R HA -0.121 4.219 4.340 0.000 0.000 0.274 69 R C 0.061 176.338 176.300 -0.039 0.000 1.108 69 R CA 0.747 56.805 56.100 -0.070 0.000 0.741 69 R CB -1.494 28.753 30.300 -0.088 0.000 1.223 69 R HN 0.481 nan 8.270 nan 0.000 0.434 70 K N -1.686 118.701 120.400 -0.021 0.000 2.434 70 K HA 0.199 4.519 4.320 0.000 0.000 0.170 70 K C 0.076 176.663 176.600 -0.021 0.000 1.738 70 K CA 0.682 56.966 56.287 -0.005 0.000 1.027 70 K CB 0.780 33.264 32.500 -0.026 0.000 1.595 70 K HN 0.222 nan 8.250 nan 0.000 0.546 71 A N -0.211 122.601 122.820 -0.013 0.000 2.671 71 A HA 0.520 4.840 4.320 0.000 0.000 0.265 71 A C 1.103 178.694 177.584 0.010 0.000 1.148 71 A CA 0.493 52.524 52.037 -0.009 0.000 0.977 71 A CB 0.498 19.485 19.000 -0.022 0.000 1.242 71 A HN 0.182 nan 8.150 nan 0.000 0.591 72 A N 0.622 123.450 122.820 0.013 0.000 1.943 72 A HA 0.185 4.505 4.320 0.000 0.000 0.213 72 A C 1.787 179.392 177.584 0.035 0.000 1.181 72 A CA 1.241 53.284 52.037 0.010 0.000 0.653 72 A CB -0.555 18.440 19.000 -0.008 0.000 0.833 72 A HN 0.955 nan 8.150 nan 0.000 0.451 73 I N -3.016 117.595 120.570 0.068 0.000 3.578 73 I HA 0.113 4.283 4.170 0.000 0.000 0.295 73 I C -0.257 175.937 176.117 0.129 0.000 1.280 73 I CA 0.461 61.813 61.300 0.086 0.000 1.347 73 I CB -0.291 37.769 38.000 0.101 0.000 1.051 73 I HN -0.047 nan 8.210 nan 0.000 0.460 74 T N 3.323 117.960 114.554 0.139 0.000 2.747 74 T HA 0.654 5.005 4.350 0.000 0.000 0.301 74 T C 0.406 175.150 174.700 0.074 0.000 0.952 74 T CA -0.322 61.863 62.100 0.140 0.000 0.983 74 T CB 1.070 69.984 68.868 0.076 0.000 0.930 74 T HN 0.428 nan 8.240 nan 0.000 0.494 75 A N 3.479 126.342 122.820 0.072 0.000 2.336 75 A HA 0.727 5.047 4.320 0.000 0.000 0.291 75 A C 0.093 177.702 177.584 0.042 0.000 1.266 75 A CA -0.910 51.154 52.037 0.045 0.000 0.891 75 A CB 0.556 19.578 19.000 0.037 0.000 1.366 75 A HN 0.834 nan 8.150 nan 0.000 0.507 76 E N 0.247 120.465 120.200 0.030 0.000 2.373 76 E HA 0.495 4.846 4.350 0.000 0.000 0.251 76 E C -0.877 175.736 176.600 0.022 0.000 0.923 76 E CA -0.413 56.002 56.400 0.026 0.000 0.798 76 E CB 0.595 30.307 29.700 0.020 0.000 1.303 76 E HN 0.627 nan 8.360 nan 0.000 0.412 77 I N -0.105 120.480 120.570 0.024 0.000 2.472 77 I HA 0.451 4.621 4.170 0.000 0.000 0.290 77 I C 0.339 176.465 176.117 0.015 0.000 1.016 77 I CA -1.188 60.123 61.300 0.019 0.000 1.348 77 I CB 0.672 38.684 38.000 0.019 0.000 1.417 77 I HN 0.239 nan 8.210 nan 0.000 0.521 78 R N 3.517 124.024 120.500 0.012 0.000 2.726 78 R HA 0.195 4.535 4.340 0.000 0.000 0.272 78 R C 0.397 176.703 176.300 0.010 0.000 1.097 78 R CA -0.673 55.433 56.100 0.010 0.000 1.198 78 R CB 0.372 30.677 30.300 0.008 0.000 1.114 78 R HN 0.693 nan 8.270 nan 0.000 0.550 79 L N 0.639 121.867 121.223 0.009 0.000 2.628 79 L HA 0.150 4.490 4.340 0.000 0.000 0.229 79 L C 0.436 177.310 176.870 0.006 0.000 1.137 79 L CA 0.972 55.816 54.840 0.008 0.000 0.909 79 L CB 0.130 42.194 42.059 0.008 0.000 1.137 79 L HN 0.483 nan 8.230 nan 0.000 0.470 80 S N -0.901 114.803 115.700 0.006 0.000 2.602 80 S HA 0.298 4.768 4.470 0.000 0.000 0.240 80 S C -0.304 174.299 174.600 0.004 0.000 0.992 80 S CA -0.429 57.774 58.200 0.005 0.000 0.971 80 S CB -0.018 63.185 63.200 0.004 0.000 0.855 80 S HN 0.270 nan 8.310 nan 0.000 0.481 81 D N 1.969 122.372 120.400 0.005 0.000 2.391 81 D HA 0.495 5.135 4.640 0.000 0.000 0.245 81 D C 0.533 176.836 176.300 0.004 0.000 1.069 81 D CA -0.282 53.720 54.000 0.004 0.000 0.831 81 D CB 1.848 42.651 40.800 0.005 0.000 1.204 81 D HN 0.249 nan 8.370 nan 0.000 0.503 82 L N -1.275 119.950 121.223 0.003 0.000 4.639 82 L HA 0.339 4.679 4.340 0.000 0.000 0.462 82 L C 0.968 177.840 176.870 0.002 0.000 1.019 82 L CA -0.301 54.540 54.840 0.003 0.000 1.733 82 L CB -0.037 42.023 42.059 0.003 0.000 1.673 82 L HN 0.238 nan 8.230 nan 0.000 0.613 83 A N 0.484 123.305 122.820 0.001 0.000 2.251 83 A HA 0.403 4.723 4.320 0.000 0.000 0.209 83 A C 0.360 177.944 177.584 0.000 0.000 1.187 83 A CA 0.624 52.662 52.037 0.001 0.000 0.823 83 A CB -0.042 18.958 19.000 0.001 0.000 0.846 83 A HN 0.275 nan 8.150 nan 0.000 0.486 84 K N -1.671 118.730 120.400 0.000 0.000 2.541 84 K HA 0.554 4.874 4.320 0.000 0.000 0.250 84 K C -0.438 176.162 176.600 -0.000 0.000 0.950 84 K CA -0.217 56.069 56.287 -0.001 0.000 0.805 84 K CB 2.055 34.554 32.500 -0.001 0.000 1.166 84 K HN 0.044 nan 8.250 nan 0.000 0.430 85 V N 1.510 121.424 119.914 -0.001 0.000 3.799 85 V HA 0.042 4.162 4.120 0.000 0.000 0.274 85 V C -0.812 175.281 176.094 -0.001 0.000 1.719 85 V CA -0.002 62.298 62.300 0.000 0.000 1.171 85 V CB -0.277 31.547 31.823 0.001 0.000 0.963 85 V HN 0.961 nan 8.190 nan 0.000 0.383 86 E N 0.935 121.134 120.200 -0.002 0.000 2.228 86 E HA -0.227 4.123 4.350 0.000 0.000 0.213 86 E C 0.870 177.468 176.600 -0.002 0.000 1.282 86 E CA 0.739 57.137 56.400 -0.003 0.000 0.707 86 E CB -1.679 28.018 29.700 -0.005 0.000 1.150 86 E HN 1.480 nan 8.360 nan 0.000 0.362 87 G N -1.173 107.626 108.800 -0.001 0.000 2.256 87 G HA2 -0.082 3.878 3.960 0.000 0.000 0.272 87 G HA3 -0.082 3.878 3.960 0.000 0.000 0.272 87 G C 0.830 175.730 174.900 -0.000 0.000 1.076 87 G CA 0.719 45.819 45.100 -0.001 0.000 0.882 87 G HN 1.454 nan 8.290 nan 0.000 0.497 88 G N -2.991 105.810 108.800 0.001 0.000 2.175 88 G HA2 0.113 4.073 3.960 0.000 0.000 0.244 88 G HA3 0.113 4.073 3.960 0.000 0.000 0.244 88 G C 0.654 175.555 174.900 0.002 0.000 0.982 88 G CA 1.153 46.254 45.100 0.001 0.000 0.641 88 G HN 2.227 nan 8.290 nan 0.000 0.527 89 V N 0.748 120.663 119.914 0.001 0.000 2.577 89 V HA 0.631 4.752 4.120 0.000 0.000 0.294 89 V C -0.493 175.601 176.094 -0.000 0.000 1.052 89 V CA -0.574 61.727 62.300 0.001 0.000 0.891 89 V CB 1.918 33.741 31.823 0.001 0.000 1.017 89 V HN 0.564 nan 8.190 nan 0.000 0.436 90 V N 7.447 127.362 119.914 0.001 0.000 2.407 90 V HA 0.565 4.685 4.120 0.000 0.000 0.278 90 V C 0.092 176.184 176.094 -0.003 0.000 1.037 90 V CA -0.174 62.126 62.300 -0.000 0.000 0.900 90 V CB 1.434 33.259 31.823 0.004 0.000 0.983 90 V HN 0.911 nan 8.190 nan 0.000 0.459 91 D N 3.481 123.876 120.400 -0.009 0.000 2.607 91 D HA 0.467 5.107 4.640 0.000 0.000 0.253 91 D C -0.410 175.876 176.300 -0.024 0.000 1.171 91 D CA -0.378 53.612 54.000 -0.017 0.000 1.084 91 D CB 1.395 42.184 40.800 -0.019 0.000 1.203 91 D HN 0.228 nan 8.370 nan 0.000 0.629 92 L N 0.723 121.924 121.223 -0.037 0.000 3.096 92 L HA 0.342 4.683 4.340 0.000 0.000 0.247 92 L C 0.205 177.051 176.870 -0.040 0.000 1.321 92 L CA 0.283 55.094 54.840 -0.048 0.000 1.044 92 L CB -0.655 41.354 42.059 -0.084 0.000 1.434 92 L HN 0.229 nan 8.230 nan 0.000 0.533 93 N N -2.925 115.759 118.700 -0.027 0.000 1.899 93 N HA -0.016 4.724 4.740 0.000 0.000 0.223 93 N C 1.228 176.728 175.510 -0.016 0.000 1.411 93 N CA 0.324 53.361 53.050 -0.022 0.000 0.737 93 N CB 0.665 39.139 38.487 -0.021 0.000 1.100 93 N HN 0.027 nan 8.380 nan 0.000 0.527 94 T N 0.283 114.829 114.554 -0.014 0.000 2.708 94 T HA 0.031 4.381 4.350 0.000 0.000 0.266 94 T C 1.203 175.899 174.700 -0.007 0.000 1.037 94 T CA 1.151 63.246 62.100 -0.008 0.000 1.146 94 T CB 0.124 68.988 68.868 -0.006 0.000 0.865 94 T HN 0.159 nan 8.240 nan 0.000 0.435 95 L N -1.438 119.781 121.223 -0.008 0.000 3.689 95 L HA 0.265 4.605 4.340 0.000 0.000 0.344 95 L C 1.597 178.462 176.870 -0.008 0.000 1.221 95 L CA -0.172 54.665 54.840 -0.006 0.000 1.171 95 L CB 0.480 42.538 42.059 -0.002 0.000 1.540 95 L HN -0.141 nan 8.230 nan 0.000 0.631 96 K N 1.141 121.533 120.400 -0.013 0.000 2.067 96 K HA 0.217 4.538 4.320 0.000 0.000 0.203 96 K C 1.910 178.500 176.600 -0.017 0.000 1.048 96 K CA 1.362 57.639 56.287 -0.017 0.000 0.954 96 K CB -0.238 32.246 32.500 -0.028 0.000 0.737 96 K HN 0.166 nan 8.250 nan 0.000 0.444 97 A N 0.863 123.672 122.820 -0.017 0.000 2.208 97 A HA 0.238 4.559 4.320 0.000 0.000 0.209 97 A C 1.999 179.576 177.584 -0.012 0.000 1.161 97 A CA 1.078 53.106 52.037 -0.016 0.000 0.782 97 A CB -0.237 18.752 19.000 -0.017 0.000 0.816 97 A HN 0.234 nan 8.150 nan 0.000 0.477 98 A N -0.558 122.256 122.820 -0.010 0.000 2.132 98 A HA 0.230 4.550 4.320 0.000 0.000 0.213 98 A C 0.855 178.435 177.584 -0.007 0.000 1.154 98 A CA 0.937 52.969 52.037 -0.008 0.000 0.753 98 A CB -0.371 18.625 19.000 -0.006 0.000 0.826 98 A HN 0.606 nan 8.150 nan 0.000 0.469 99 N N -2.119 116.576 118.700 -0.007 0.000 3.002 99 N HA -0.169 4.572 4.740 0.000 0.000 0.229 99 N C 0.657 176.164 175.510 -0.004 0.000 0.927 99 N CA 0.907 53.953 53.050 -0.006 0.000 0.980 99 N CB -1.780 36.704 38.487 -0.006 0.000 1.077 99 N HN 0.510 nan 8.380 nan 0.000 0.572 100 I N -0.005 120.562 120.570 -0.004 0.000 2.315 100 I HA -0.165 4.005 4.170 0.000 0.000 0.248 100 I C 1.451 177.567 176.117 -0.001 0.000 1.117 100 I CA 1.190 62.489 61.300 -0.002 0.000 1.404 100 I CB -0.211 37.788 38.000 -0.001 0.000 1.071 100 I HN 0.256 nan 8.210 nan 0.000 0.419 101 I N -0.501 120.068 120.570 -0.002 0.000 4.471 101 I HA 0.304 4.474 4.170 0.000 0.000 0.326 101 I C 0.926 177.042 176.117 -0.003 0.000 1.300 101 I CA 0.558 61.858 61.300 -0.000 0.000 1.237 101 I CB -0.168 37.834 38.000 0.003 0.000 1.195 101 I HN 0.278 nan 8.210 nan 0.000 0.427 102 G N 2.955 111.751 108.800 -0.007 0.000 2.692 102 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 102 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 102 G C 0.272 175.163 174.900 -0.014 0.000 1.243 102 G CA -0.161 44.934 45.100 -0.009 0.000 0.782 102 G HN 0.379 nan 8.290 nan 0.000 0.625 103 I N -2.122 118.438 120.570 -0.017 0.000 3.812 103 I HA 0.315 4.485 4.170 0.000 0.000 0.320 103 I C 1.491 177.592 176.117 -0.026 0.000 1.276 103 I CA 0.271 61.557 61.300 -0.023 0.000 1.164 103 I CB 0.282 38.269 38.000 -0.022 0.000 1.009 103 I HN 0.326 nan 8.210 nan 0.000 0.431 104 Q N 0.975 120.763 119.800 -0.019 0.000 2.360 104 Q HA 0.332 4.673 4.340 0.000 0.000 0.202 104 Q C -0.129 175.864 176.000 -0.012 0.000 0.915 104 Q CA 0.419 56.213 55.803 -0.015 0.000 0.943 104 Q CB 0.531 29.264 28.738 -0.009 0.000 1.064 104 Q HN 0.399 nan 8.270 nan 0.000 0.511 105 I N 0.823 121.383 120.570 -0.017 0.000 2.354 105 I HA 0.181 4.352 4.170 0.000 0.000 0.292 105 I C 0.598 176.681 176.117 -0.057 0.000 0.989 105 I CA -0.213 61.080 61.300 -0.011 0.000 1.188 105 I CB 1.734 39.735 38.000 0.001 0.000 1.342 105 I HN 0.069 nan 8.210 nan 0.000 0.457 106 E N 4.466 124.612 120.200 -0.091 0.000 2.508 106 E HA 0.246 4.597 4.350 0.000 0.000 0.217 106 E C -0.429 175.883 176.600 -0.480 0.000 0.896 106 E CA 0.384 56.609 56.400 -0.292 0.000 1.118 106 E CB 1.097 30.557 29.700 -0.400 0.000 1.133 106 E HN 0.407 nan 8.360 nan 0.000 0.526 107 F N 0.354 120.301 119.950 -0.004 0.000 2.620 107 F HA 0.707 5.234 4.527 0.000 0.000 0.320 107 F C -0.341 175.458 175.800 -0.003 0.000 1.069 107 F CA -1.113 56.886 58.000 -0.003 0.000 0.953 107 F CB 2.107 41.105 39.000 -0.003 0.000 1.322 107 F HN -0.182 nan 8.300 nan 0.000 0.479 108 A N 1.578 124.534 122.820 0.225 0.000 2.599 108 A HA 0.667 4.988 4.320 0.000 0.000 0.294 108 A C -1.868 175.769 177.584 0.088 0.000 1.055 108 A CA -0.966 51.144 52.037 0.122 0.000 0.683 108 A CB 1.906 20.950 19.000 0.072 0.000 1.278 108 A HN 0.502 nan 8.150 nan 0.000 0.412 109 K N 1.077 121.510 120.400 0.055 0.000 2.207 109 K HA 0.485 4.805 4.320 0.000 0.000 0.255 109 K C 0.852 177.469 176.600 0.029 0.000 0.941 109 K CA -0.195 56.114 56.287 0.037 0.000 0.825 109 K CB 1.877 34.390 32.500 0.022 0.000 1.119 109 K HN 0.997 nan 8.250 nan 0.000 0.430 110 V N 1.240 121.168 119.914 0.024 0.000 3.608 110 V HA 0.053 4.173 4.120 0.000 0.000 0.269 110 V C 1.412 177.515 176.094 0.015 0.000 1.245 110 V CA 0.005 62.317 62.300 0.021 0.000 1.138 110 V CB -1.532 30.303 31.823 0.019 0.000 0.841 110 V HN 0.950 nan 8.190 nan 0.000 0.451 111 I N -1.478 119.101 120.570 0.014 0.000 3.401 111 I HA -0.306 3.864 4.170 0.000 0.000 0.171 111 I C -0.342 175.780 176.117 0.009 0.000 1.066 111 I CA 1.143 62.450 61.300 0.010 0.000 1.997 111 I CB -0.718 37.288 38.000 0.010 0.000 1.183 111 I HN 0.343 nan 8.210 nan 0.000 0.620 112 L N 1.678 122.906 121.223 0.008 0.000 2.471 112 L HA 0.745 5.085 4.340 0.000 0.000 0.263 112 L C 0.112 176.986 176.870 0.006 0.000 0.985 112 L CA 0.723 55.567 54.840 0.006 0.000 0.868 112 L CB 1.125 43.187 42.059 0.005 0.000 1.203 112 L HN 0.840 nan 8.230 nan 0.000 0.429 113 A N 2.803 125.627 122.820 0.006 0.000 2.733 113 A HA 0.828 5.148 4.320 0.000 0.000 0.232 113 A C 0.413 178.000 177.584 0.005 0.000 1.251 113 A CA 0.472 52.513 52.037 0.006 0.000 1.015 113 A CB 0.162 19.166 19.000 0.007 0.000 1.291 113 A HN 0.887 nan 8.150 nan 0.000 0.595 114 G N -0.229 108.575 108.800 0.005 0.000 2.561 114 G HA2 0.551 4.511 3.960 0.000 0.000 0.310 114 G HA3 0.551 4.511 3.960 0.000 0.000 0.310 114 G C -1.496 173.407 174.900 0.005 0.000 1.292 114 G CA 0.154 45.257 45.100 0.005 0.000 0.811 114 G HN 0.529 nan 8.290 nan 0.000 0.482 115 E N -2.019 118.184 120.200 0.004 0.000 2.433 115 E HA 0.738 5.088 4.350 0.000 0.000 0.273 115 E C -1.715 174.888 176.600 0.004 0.000 0.950 115 E CA -1.015 55.387 56.400 0.004 0.000 0.796 115 E CB 2.536 32.239 29.700 0.004 0.000 1.330 115 E HN 0.828 nan 8.360 nan 0.000 0.455 116 V N -0.160 119.757 119.914 0.004 0.000 3.001 116 V HA 0.485 4.605 4.120 0.000 0.000 0.314 116 V C -0.618 175.478 176.094 0.003 0.000 1.099 116 V CA -0.163 62.139 62.300 0.004 0.000 0.989 116 V CB 2.325 34.151 31.823 0.005 0.000 1.040 116 V HN 0.958 nan 8.190 nan 0.000 0.434 117 T N 1.408 115.963 114.554 0.003 0.000 2.986 117 T HA 0.196 4.546 4.350 0.000 0.000 0.264 117 T C 0.265 174.966 174.700 0.002 0.000 0.964 117 T CA 0.653 62.755 62.100 0.003 0.000 0.895 117 T CB 0.123 68.992 68.868 0.002 0.000 1.163 117 T HN 0.943 nan 8.240 nan 0.000 0.517 118 T N 1.489 116.044 114.554 0.003 0.000 2.918 118 T HA 0.663 5.013 4.350 0.000 0.000 0.286 118 T C -3.267 171.435 174.700 0.003 0.000 1.026 118 T CA -2.380 59.722 62.100 0.003 0.000 1.031 118 T CB 2.198 71.067 68.868 0.002 0.000 1.046 118 T HN -0.208 nan 8.240 nan 0.000 0.479 119 P HA 0.591 nan 4.420 nan 0.000 0.294 119 P C -1.206 176.097 177.300 0.004 0.000 1.294 119 P CA -0.623 62.479 63.100 0.003 0.000 0.827 119 P CB 1.406 33.108 31.700 0.003 0.000 0.992 120 V N 1.592 121.509 119.914 0.004 0.000 3.048 120 V HA 0.511 4.631 4.120 0.000 0.000 0.303 120 V C -0.119 175.979 176.094 0.006 0.000 1.214 120 V CA -0.739 61.564 62.300 0.005 0.000 0.984 120 V CB 2.267 34.094 31.823 0.005 0.000 1.054 120 V HN 0.692 nan 8.190 nan 0.000 0.430 121 T N 0.035 114.593 114.554 0.006 0.000 2.791 121 T HA 0.739 5.089 4.350 0.000 0.000 0.288 121 T C -0.581 174.125 174.700 0.009 0.000 0.999 121 T CA -0.631 61.473 62.100 0.008 0.000 0.952 121 T CB 1.225 70.097 68.868 0.007 0.000 0.938 121 T HN 0.445 nan 8.240 nan 0.000 0.444 122 V N 4.676 124.598 119.914 0.013 0.000 2.546 122 V HA 0.598 4.718 4.120 0.000 0.000 0.284 122 V C 0.199 176.304 176.094 0.019 0.000 1.050 122 V CA -0.781 61.529 62.300 0.016 0.000 0.981 122 V CB 0.665 32.502 31.823 0.022 0.000 0.990 122 V HN 0.804 nan 8.190 nan 0.000 0.474 123 R N 3.018 123.528 120.500 0.017 0.000 2.514 123 R HA 0.564 4.905 4.340 0.000 0.000 0.296 123 R C 0.718 177.028 176.300 0.017 0.000 1.012 123 R CA 0.022 56.132 56.100 0.017 0.000 0.897 123 R CB 1.303 31.608 30.300 0.008 0.000 1.184 123 R HN 1.054 nan 8.270 nan 0.000 0.440 124 G N 1.586 110.406 108.800 0.033 0.000 2.213 124 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 124 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 124 G C -0.245 174.707 174.900 0.087 0.000 0.992 124 G CA -0.199 44.919 45.100 0.030 0.000 0.632 124 G HN 0.368 nan 8.290 nan 0.000 0.511 125 L N -0.005 121.284 121.223 0.111 0.000 2.371 125 L HA 0.710 5.050 4.340 0.000 0.000 0.262 125 L C 0.762 177.715 176.870 0.139 0.000 1.006 125 L CA -1.304 53.631 54.840 0.158 0.000 0.818 125 L CB 1.698 43.810 42.059 0.088 0.000 1.354 125 L HN 0.061 nan 8.230 nan 0.000 0.415 126 R N 0.479 121.068 120.500 0.149 0.000 2.615 126 R HA 0.673 5.014 4.340 0.000 0.000 0.270 126 R C -0.995 175.333 176.300 0.048 0.000 1.081 126 R CA -0.530 55.613 56.100 0.072 0.000 1.154 126 R CB 1.280 31.598 30.300 0.029 0.000 1.063 126 R HN 0.471 nan 8.270 nan 0.000 0.519 127 V N -2.276 117.654 119.914 0.027 0.000 2.971 127 V HA 0.550 4.671 4.120 0.000 0.000 0.309 127 V C -0.153 175.948 176.094 0.012 0.000 1.130 127 V CA -1.104 61.209 62.300 0.021 0.000 0.964 127 V CB 1.706 33.541 31.823 0.021 0.000 1.029 127 V HN 0.961 nan 8.190 nan 0.000 0.427 128 T N -0.461 114.099 114.554 0.011 0.000 2.948 128 T HA 0.505 4.856 4.350 0.000 0.000 0.285 128 T C 0.818 175.521 174.700 0.006 0.000 1.019 128 T CA -0.091 62.013 62.100 0.007 0.000 1.013 128 T CB 1.920 70.792 68.868 0.007 0.000 1.117 128 T HN 1.064 nan 8.240 nan 0.000 0.533 129 K N 0.353 120.755 120.400 0.004 0.000 2.103 129 K HA 0.117 4.437 4.320 0.000 0.000 0.204 129 K C 2.006 178.609 176.600 0.004 0.000 1.052 129 K CA 1.122 57.411 56.287 0.003 0.000 0.945 129 K CB -0.660 31.841 32.500 0.002 0.000 0.722 129 K HN 0.650 nan 8.250 nan 0.000 0.443 130 G N 0.286 109.089 108.800 0.004 0.000 2.880 130 G HA2 0.137 4.097 3.960 0.000 0.000 0.209 130 G HA3 0.137 4.097 3.960 0.000 0.000 0.209 130 G C 1.113 176.016 174.900 0.005 0.000 1.157 130 G CA 0.243 45.345 45.100 0.004 0.000 0.779 130 G HN 0.414 nan 8.290 nan 0.000 0.539 131 A N 0.656 123.480 122.820 0.006 0.000 2.465 131 A HA 0.337 4.658 4.320 0.000 0.000 0.255 131 A C 1.721 179.310 177.584 0.007 0.000 1.274 131 A CA -0.120 51.922 52.037 0.007 0.000 0.920 131 A CB -0.062 18.943 19.000 0.009 0.000 1.033 131 A HN 0.356 nan 8.150 nan 0.000 0.516 132 R N -1.679 118.825 120.500 0.007 0.000 2.507 132 R HA 0.581 4.921 4.340 0.000 0.000 0.298 132 R C 0.564 176.867 176.300 0.005 0.000 0.999 132 R CA 0.813 56.917 56.100 0.006 0.000 1.082 132 R CB 0.088 30.392 30.300 0.007 0.000 1.246 132 R HN 0.180 nan 8.270 nan 0.000 0.553 133 A N -0.137 122.686 122.820 0.005 0.000 2.425 133 A HA 0.449 4.769 4.320 0.000 0.000 0.201 133 A C 1.559 179.145 177.584 0.004 0.000 1.431 133 A CA 0.355 52.395 52.037 0.004 0.000 1.066 133 A CB 0.597 19.599 19.000 0.004 0.000 1.318 133 A HN 0.308 nan 8.150 nan 0.000 0.534 134 A N -0.754 122.069 122.820 0.004 0.000 2.308 134 A HA 0.427 4.747 4.320 0.000 0.000 0.217 134 A C 1.359 178.946 177.584 0.005 0.000 1.216 134 A CA 0.637 52.677 52.037 0.004 0.000 0.864 134 A CB -0.292 18.711 19.000 0.005 0.000 0.902 134 A HN 0.417 nan 8.150 nan 0.000 0.499 135 I N -0.793 119.780 120.570 0.005 0.000 3.860 135 I HA 0.147 4.317 4.170 0.000 0.000 0.319 135 I C 0.771 176.891 176.117 0.004 0.000 1.279 135 I CA 0.718 62.022 61.300 0.005 0.000 1.220 135 I CB 0.189 38.192 38.000 0.006 0.000 1.027 135 I HN 0.125 nan 8.210 nan 0.000 0.428 136 E N 0.037 120.239 120.200 0.004 0.000 2.501 136 E HA 0.336 4.686 4.350 0.000 0.000 0.201 136 E C 1.499 178.101 176.600 0.003 0.000 1.016 136 E CA 0.411 56.813 56.400 0.004 0.000 0.920 136 E CB 0.526 30.228 29.700 0.003 0.000 1.023 136 E HN 0.389 nan 8.360 nan 0.000 0.474 137 A N 0.462 123.284 122.820 0.003 0.000 2.308 137 A HA 0.411 4.731 4.320 0.000 0.000 0.217 137 A C 1.753 179.338 177.584 0.003 0.000 1.216 137 A CA 0.708 52.746 52.037 0.003 0.000 0.864 137 A CB 0.212 19.214 19.000 0.003 0.000 0.902 137 A HN 0.122 nan 8.150 nan 0.000 0.499 138 A N -1.287 121.535 122.820 0.003 0.000 2.431 138 A HA 0.522 4.842 4.320 0.000 0.000 0.239 138 A C 1.441 179.027 177.584 0.003 0.000 1.230 138 A CA 0.908 52.947 52.037 0.003 0.000 0.928 138 A CB -0.688 18.314 19.000 0.004 0.000 1.006 138 A HN 1.843 nan 8.150 nan 0.000 0.520 139 G N -0.615 108.187 108.800 0.003 0.000 2.622 139 G HA2 0.193 4.153 3.960 0.000 0.000 0.272 139 G HA3 0.193 4.153 3.960 0.000 0.000 0.272 139 G C 1.320 176.222 174.900 0.003 0.000 1.308 139 G CA 0.483 45.585 45.100 0.003 0.000 0.919 139 G HN 2.236 nan 8.290 nan 0.000 0.565 140 G N -0.732 108.069 108.800 0.003 0.000 2.614 140 G HA2 -0.232 3.728 3.960 0.000 0.000 0.303 140 G HA3 -0.232 3.728 3.960 0.000 0.000 0.303 140 G C 0.513 175.415 174.900 0.003 0.000 1.270 140 G CA 1.409 46.511 45.100 0.003 0.000 0.988 140 G HN 1.540 nan 8.290 nan 0.000 0.551 141 K N -0.096 120.306 120.400 0.004 0.000 2.380 141 K HA 0.439 4.759 4.320 0.000 0.000 0.267 141 K C 0.350 176.953 176.600 0.005 0.000 0.990 141 K CA 0.062 56.351 56.287 0.004 0.000 0.946 141 K CB 1.167 33.670 32.500 0.004 0.000 0.937 141 K HN 0.506 nan 8.250 nan 0.000 0.491 142 I N 1.347 121.921 120.570 0.006 0.000 2.525 142 I HA 0.032 4.202 4.170 0.000 0.000 0.301 142 I C 0.197 176.318 176.117 0.008 0.000 0.992 142 I CA -0.750 60.554 61.300 0.006 0.000 1.162 142 I CB 1.189 39.193 38.000 0.006 0.000 1.332 142 I HN 0.677 nan 8.210 nan 0.000 0.458 143 E N 7.291 127.497 120.200 0.009 0.000 2.465 143 E HA 0.055 4.406 4.350 0.000 0.000 0.260 143 E C -0.811 175.797 176.600 0.012 0.000 0.980 143 E CA -0.293 56.114 56.400 0.011 0.000 0.927 143 E CB 0.401 30.109 29.700 0.013 0.000 0.934 143 E HN 0.479 nan 8.360 nan 0.000 0.459 144 E N 0.000 120.209 120.200 0.014 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 29.710 29.700 0.017 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440