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 2wwq_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.993 122.215 121.223 -0.000 0.000 2.653 3 L HA 0.377 4.718 4.340 0.000 0.000 0.231 3 L C -0.240 176.630 176.870 -0.000 0.000 1.153 3 L CA 0.763 55.603 54.840 -0.000 0.000 0.933 3 L CB -0.387 41.672 42.059 -0.000 0.000 1.175 3 L HN 0.455 nan 8.230 nan 0.000 0.473 4 N N -2.406 116.294 118.700 -0.000 0.000 2.036 4 N HA -0.008 4.732 4.740 0.000 0.000 0.228 4 N C 1.000 176.510 175.510 -0.000 0.000 1.368 4 N CA 0.548 53.598 53.050 -0.000 0.000 0.846 4 N CB 0.851 39.338 38.487 -0.000 0.000 1.145 4 N HN 0.092 nan 8.380 nan 0.000 0.502 5 T N -1.050 113.504 114.554 -0.000 0.000 3.010 5 T HA 0.230 4.580 4.350 0.000 0.000 0.257 5 T C 0.699 175.399 174.700 -0.000 0.000 1.020 5 T CA -0.527 61.573 62.100 -0.000 0.000 0.938 5 T CB -0.219 68.648 68.868 -0.000 0.000 1.049 5 T HN 0.141 nan 8.240 nan 0.000 0.522 6 L N 0.390 121.613 121.223 -0.000 0.000 2.483 6 L HA 0.671 5.011 4.340 0.000 0.000 0.276 6 L C -0.188 176.682 176.870 -0.000 0.000 1.213 6 L CA -0.254 54.586 54.840 -0.000 0.000 0.843 6 L CB 0.439 42.498 42.059 -0.000 0.000 1.107 6 L HN 0.179 nan 8.230 nan 0.000 0.487 7 S N 1.677 117.377 115.700 -0.000 0.000 2.715 7 S HA 0.396 4.866 4.470 0.000 0.000 0.290 7 S C -2.771 171.828 174.600 -0.000 0.000 1.008 7 S CA -0.883 57.317 58.200 -0.000 0.000 0.850 7 S CB 0.823 64.023 63.200 -0.000 0.000 1.059 7 S HN 0.810 nan 8.310 nan 0.000 0.455 8 P HA 0.336 nan 4.420 nan 0.000 0.261 8 P C -0.925 176.375 177.300 -0.000 0.000 1.183 8 P CA -0.134 62.966 63.100 -0.000 0.000 0.761 8 P CB 0.231 31.930 31.700 -0.000 0.000 0.785 9 A N 3.811 126.631 122.820 -0.000 0.000 2.457 9 A HA 0.189 4.509 4.320 0.000 0.000 0.298 9 A C 0.597 178.181 177.584 0.000 0.000 1.288 9 A CA -0.346 51.691 52.037 0.000 0.000 0.956 9 A CB -0.465 18.535 19.000 0.000 0.000 1.135 9 A HN 0.621 nan 8.150 nan 0.000 0.535 10 E N 1.465 121.665 120.200 0.000 0.000 2.389 10 E HA -0.235 4.115 4.350 0.000 0.000 0.243 10 E C 0.741 177.341 176.600 0.000 0.000 1.154 10 E CA 1.407 57.807 56.400 0.000 0.000 0.723 10 E CB -2.163 27.537 29.700 0.000 0.000 1.261 10 E HN 2.220 nan 8.360 nan 0.000 0.390 11 G N -0.414 108.386 108.800 0.000 0.000 2.248 11 G HA2 -0.351 3.609 3.960 0.000 0.000 0.263 11 G HA3 -0.351 3.609 3.960 0.000 0.000 0.263 11 G C 0.954 175.854 174.900 0.000 0.000 1.082 11 G CA 0.573 45.673 45.100 0.000 0.000 0.863 11 G HN 0.378 nan 8.290 nan 0.000 0.495 12 S N -0.502 115.198 115.700 0.000 0.000 2.362 12 S HA 0.046 4.516 4.470 0.000 0.000 0.221 12 S C 1.317 175.917 174.600 -0.000 0.000 1.032 12 S CA 1.099 59.299 58.200 -0.000 0.000 0.973 12 S CB 0.065 63.265 63.200 -0.000 0.000 0.849 12 S HN 0.624 nan 8.310 nan 0.000 0.465 13 K N 2.316 122.715 120.400 -0.000 0.000 2.231 13 K HA 0.236 4.556 4.320 0.000 0.000 0.275 13 K C -0.456 176.143 176.600 -0.000 0.000 1.105 13 K CA -0.065 56.222 56.287 -0.000 0.000 0.931 13 K CB 0.777 33.277 32.500 -0.000 0.000 1.296 13 K HN 0.072 nan 8.250 nan 0.000 0.446 14 K N 2.286 122.686 120.400 -0.000 0.000 2.227 14 K HA 0.313 4.633 4.320 0.000 0.000 0.280 14 K C -0.420 176.180 176.600 -0.000 0.000 1.041 14 K CA -0.477 55.810 56.287 -0.000 0.000 0.905 14 K CB 1.057 33.557 32.500 -0.000 0.000 1.068 14 K HN 0.593 nan 8.250 nan 0.000 0.470 15 A N 3.196 126.015 122.820 -0.000 0.000 2.445 15 A HA 0.355 4.675 4.320 0.000 0.000 0.242 15 A C 0.535 178.119 177.584 -0.001 0.000 1.075 15 A CA 0.173 52.210 52.037 -0.000 0.000 0.777 15 A CB 0.388 19.388 19.000 -0.000 0.000 1.013 15 A HN 0.914 nan 8.150 nan 0.000 0.493 16 G N 0.718 109.518 108.800 -0.001 0.000 2.535 16 G HA2 0.451 4.412 3.960 0.000 0.000 0.282 16 G HA3 0.451 4.412 3.960 0.000 0.000 0.282 16 G C 0.007 174.906 174.900 -0.001 0.000 1.350 16 G CA -0.731 44.368 45.100 -0.001 0.000 1.039 16 G HN 0.817 nan 8.290 nan 0.000 0.509 17 K N -0.686 119.713 120.400 -0.002 0.000 2.107 17 K HA 0.401 4.721 4.320 0.000 0.000 0.251 17 K C -0.061 176.538 176.600 -0.002 0.000 1.012 17 K CA -0.447 55.839 56.287 -0.002 0.000 0.920 17 K CB 0.819 33.317 32.500 -0.003 0.000 1.033 17 K HN 0.143 nan 8.250 nan 0.000 0.478 18 R N 1.861 122.360 120.500 -0.002 0.000 2.881 18 R HA 0.201 4.541 4.340 0.000 0.000 0.331 18 R C -0.580 175.719 176.300 -0.001 0.000 1.207 18 R CA -0.425 55.674 56.100 -0.001 0.000 1.265 18 R CB -0.393 29.907 30.300 -0.000 0.000 1.351 18 R HN 0.559 nan 8.270 nan 0.000 0.613 19 L N -0.237 120.984 121.223 -0.003 0.000 2.461 19 L HA 0.256 4.596 4.340 0.000 0.000 0.272 19 L C 1.128 177.997 176.870 -0.002 0.000 1.197 19 L CA 1.468 56.306 54.840 -0.004 0.000 0.836 19 L CB 0.628 42.684 42.059 -0.006 0.000 1.105 19 L HN 0.750 nan 8.230 nan 0.000 0.477 20 G N 2.570 111.369 108.800 -0.002 0.000 2.179 20 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 20 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 20 G C -0.065 174.836 174.900 0.003 0.000 0.990 20 G CA -0.012 45.088 45.100 0.001 0.000 0.646 20 G HN 0.605 nan 8.290 nan 0.000 0.517 21 R N -0.789 119.713 120.500 0.002 0.000 2.698 21 R HA 0.669 5.009 4.340 0.000 0.000 0.275 21 R C 0.295 176.597 176.300 0.004 0.000 1.001 21 R CA 0.521 56.623 56.100 0.003 0.000 0.896 21 R CB 1.954 32.256 30.300 0.003 0.000 1.218 21 R HN 1.799 nan 8.270 nan 0.000 0.462 22 G N 2.748 111.551 108.800 0.005 0.000 3.402 22 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 22 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 22 G C 0.105 175.009 174.900 0.007 0.000 0.983 22 G CA -0.687 44.416 45.100 0.005 0.000 0.821 22 G HN 0.388 nan 8.290 nan 0.000 0.500 23 I N 2.025 122.600 120.570 0.008 0.000 2.277 23 I HA 0.040 4.210 4.170 0.000 0.000 0.243 23 I C 2.726 178.849 176.117 0.010 0.000 1.094 23 I CA 2.193 63.500 61.300 0.011 0.000 1.393 23 I CB -1.327 36.680 38.000 0.012 0.000 1.078 23 I HN 0.720 nan 8.210 nan 0.000 0.417 24 G N 0.542 109.346 108.800 0.008 0.000 2.813 24 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 24 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 24 G C 1.706 176.609 174.900 0.005 0.000 1.150 24 G CA 0.820 45.924 45.100 0.006 0.000 0.785 24 G HN 0.498 nan 8.290 nan 0.000 0.535 25 S N -0.031 115.672 115.700 0.004 0.000 2.383 25 S HA 0.233 4.703 4.470 0.000 0.000 0.227 25 S C 1.952 176.553 174.600 0.002 0.000 1.026 25 S CA 1.247 59.449 58.200 0.003 0.000 0.981 25 S CB -0.445 62.756 63.200 0.002 0.000 0.818 25 S HN 1.496 nan 8.310 nan 0.000 0.472 26 G N 0.542 109.344 108.800 0.003 0.000 2.171 26 G HA2 -0.167 3.793 3.960 0.000 0.000 0.238 26 G HA3 -0.167 3.793 3.960 0.000 0.000 0.238 26 G C 0.155 175.053 174.900 -0.003 0.000 1.039 26 G CA 0.352 45.453 45.100 0.001 0.000 0.759 26 G HN 0.634 nan 8.290 nan 0.000 0.501 27 L N -0.438 120.783 121.223 -0.002 0.000 3.521 27 L HA 0.414 4.754 4.340 0.000 0.000 0.323 27 L C 1.459 178.326 176.870 -0.004 0.000 1.268 27 L CA 0.057 54.894 54.840 -0.006 0.000 1.064 27 L CB 0.611 42.667 42.059 -0.004 0.000 1.455 27 L HN 0.364 nan 8.230 nan 0.000 0.622 28 G N 0.356 109.156 108.800 0.000 0.000 2.537 28 G HA2 0.320 4.280 3.960 0.000 0.000 0.273 28 G HA3 0.320 4.280 3.960 0.000 0.000 0.273 28 G C -0.275 174.628 174.900 0.005 0.000 1.189 28 G CA -0.425 44.678 45.100 0.006 0.000 0.881 28 G HN 0.389 nan 8.290 nan 0.000 0.535 29 K N -0.312 120.096 120.400 0.013 0.000 4.634 29 K HA -0.234 4.086 4.320 0.000 0.000 0.377 29 K C 0.319 176.921 176.600 0.003 0.000 0.733 29 K CA 0.991 57.291 56.287 0.022 0.000 0.858 29 K CB -1.844 30.683 32.500 0.045 0.000 2.004 29 K HN 1.820 nan 8.250 nan 0.000 0.310 30 T N -1.037 113.505 114.554 -0.019 0.000 3.886 30 T HA -0.182 4.168 4.350 0.000 0.000 0.371 30 T C 0.868 175.516 174.700 -0.087 0.000 0.760 30 T CA 0.773 62.837 62.100 -0.059 0.000 1.966 30 T CB -2.082 66.736 68.868 -0.083 0.000 1.793 30 T HN 1.142 nan 8.240 nan 0.000 0.798 31 G N -0.323 108.447 108.800 -0.051 0.000 3.088 31 G HA2 0.494 4.454 3.960 0.000 0.000 0.212 31 G HA3 0.494 4.454 3.960 0.000 0.000 0.212 31 G C 0.815 175.687 174.900 -0.046 0.000 1.173 31 G CA 0.030 45.101 45.100 -0.047 0.000 0.779 31 G HN 1.563 nan 8.290 nan 0.000 0.540 32 G N 0.348 109.118 108.800 -0.050 0.000 5.432 32 G HA2 0.306 4.266 3.960 0.000 0.000 0.221 32 G HA3 0.306 4.266 3.960 0.000 0.000 0.221 32 G C 0.596 175.472 174.900 -0.041 0.000 0.809 32 G CA -0.270 44.806 45.100 -0.040 0.000 0.700 32 G HN 0.407 nan 8.290 nan 0.000 0.367 33 R N -0.337 120.126 120.500 -0.060 0.000 2.504 33 R HA 0.477 4.818 4.340 0.000 0.000 0.396 33 R C 0.776 177.029 176.300 -0.079 0.000 0.896 33 R CA 0.308 56.377 56.100 -0.051 0.000 1.152 33 R CB 0.097 30.377 30.300 -0.034 0.000 1.681 33 R HN 1.091 nan 8.270 nan 0.000 0.537 34 G N 1.367 110.082 108.800 -0.141 0.000 2.698 34 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 34 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 34 G C -1.233 173.476 174.900 -0.317 0.000 1.352 34 G CA -0.319 44.656 45.100 -0.208 0.000 0.879 34 G HN 0.410 nan 8.290 nan 0.000 0.567 35 H N 1.753 120.827 119.070 0.007 0.000 2.457 35 H HA 0.511 5.067 4.556 0.000 0.000 0.335 35 H C 0.967 176.299 175.328 0.008 0.000 1.115 35 H CA 0.407 56.459 56.048 0.007 0.000 1.219 35 H CB 1.386 31.152 29.762 0.006 0.000 1.471 35 H HN 0.876 nan 8.280 nan 0.000 0.491 36 K N 0.507 120.981 120.400 0.122 0.000 1.135 36 K HA -0.183 4.137 4.320 0.000 0.000 0.764 36 K C 0.537 177.165 176.600 0.047 0.000 1.864 36 K CA 0.820 57.152 56.287 0.075 0.000 1.361 36 K CB -0.964 31.579 32.500 0.072 0.000 2.469 36 K HN 1.105 nan 8.250 nan 0.000 0.418 37 G N -0.208 108.615 108.800 0.038 0.000 2.710 37 G HA2 -0.268 3.692 3.960 0.000 0.000 0.668 37 G HA3 -0.268 3.692 3.960 0.000 0.000 0.668 37 G C 0.154 175.071 174.900 0.028 0.000 1.320 37 G CA 0.602 45.722 45.100 0.034 0.000 0.860 37 G HN 0.767 nan 8.290 nan 0.000 0.538 38 Q N -0.485 119.334 119.800 0.031 0.000 2.369 38 Q HA 0.049 4.389 4.340 0.000 0.000 0.206 38 Q C 2.489 178.505 176.000 0.027 0.000 0.963 38 Q CA 1.454 57.273 55.803 0.028 0.000 0.894 38 Q CB -0.181 28.580 28.738 0.039 0.000 0.965 38 Q HN 0.615 nan 8.270 nan 0.000 0.475 39 K N -0.219 120.197 120.400 0.027 0.000 2.063 39 K HA -0.069 4.251 4.320 0.000 0.000 0.208 39 K C 1.135 177.739 176.600 0.007 0.000 1.048 39 K CA 1.009 57.306 56.287 0.017 0.000 0.928 39 K CB 0.048 32.556 32.500 0.014 0.000 0.713 39 K HN 0.056 nan 8.250 nan 0.000 0.442 40 S N -0.264 115.441 115.700 0.008 0.000 2.495 40 S HA 0.243 4.713 4.470 0.000 0.000 0.273 40 S C 0.109 174.715 174.600 0.009 0.000 1.156 40 S CA -0.830 57.373 58.200 0.004 0.000 1.032 40 S CB 0.537 63.742 63.200 0.008 0.000 1.160 40 S HN 0.186 nan 8.310 nan 0.000 0.489 41 R N -0.354 120.152 120.500 0.011 0.000 3.773 41 R HA -0.134 4.206 4.340 0.000 0.000 0.514 41 R C -0.627 175.676 176.300 0.005 0.000 0.241 41 R CA 0.499 56.605 56.100 0.010 0.000 1.604 41 R CB -1.855 28.451 30.300 0.011 0.000 1.012 41 R HN 0.683 nan 8.270 nan 0.000 0.561 42 S N -1.493 114.208 115.700 0.002 0.000 2.569 42 S HA 0.744 5.214 4.470 0.000 0.000 0.280 42 S C 0.101 174.698 174.600 -0.005 0.000 1.111 42 S CA 0.017 58.217 58.200 -0.001 0.000 0.887 42 S CB 2.343 65.542 63.200 -0.001 0.000 1.095 42 S HN 1.049 nan 8.310 nan 0.000 0.476 43 G N -0.231 108.564 108.800 -0.009 0.000 3.977 43 G HA2 0.424 4.384 3.960 0.000 0.000 0.224 43 G HA3 0.424 4.384 3.960 0.000 0.000 0.224 43 G C 0.644 175.532 174.900 -0.019 0.000 0.978 43 G CA 0.255 45.345 45.100 -0.016 0.000 1.222 43 G HN 1.734 nan 8.290 nan 0.000 0.696 44 G N -0.748 108.045 108.800 -0.012 0.000 2.159 44 G HA2 0.345 4.305 3.960 0.000 0.000 0.256 44 G HA3 0.345 4.305 3.960 0.000 0.000 0.256 44 G C 1.894 176.791 174.900 -0.005 0.000 0.977 44 G CA 0.918 46.012 45.100 -0.010 0.000 0.652 44 G HN 2.615 nan 8.290 nan 0.000 0.531 45 G N -1.971 106.827 108.800 -0.003 0.000 2.752 45 G HA2 0.089 4.049 3.960 0.000 0.000 0.234 45 G HA3 0.089 4.049 3.960 0.000 0.000 0.234 45 G C 0.212 175.116 174.900 0.006 0.000 1.367 45 G CA 0.185 45.288 45.100 0.005 0.000 0.879 45 G HN 1.568 nan 8.290 nan 0.000 0.563 46 V N 1.689 121.620 119.914 0.029 0.000 2.529 46 V HA 0.261 4.381 4.120 0.000 0.000 0.292 46 V C 1.577 177.705 176.094 0.057 0.000 1.028 46 V CA 0.330 62.663 62.300 0.056 0.000 1.074 46 V CB 1.077 32.967 31.823 0.111 0.000 0.958 46 V HN 0.828 nan 8.190 nan 0.000 0.481 47 R N 4.501 125.014 120.500 0.022 0.000 2.679 47 R HA 0.115 4.455 4.340 0.000 0.000 0.268 47 R C 0.679 177.049 176.300 0.117 0.000 1.044 47 R CA -0.436 55.673 56.100 0.016 0.000 1.105 47 R CB 0.446 30.688 30.300 -0.097 0.000 0.989 47 R HN 0.879 nan 8.270 nan 0.000 0.447 48 R N 1.844 122.398 120.500 0.090 0.000 2.594 48 R HA 0.199 4.539 4.340 0.000 0.000 0.272 48 R C 0.634 177.032 176.300 0.163 0.000 1.074 48 R CA 0.327 56.491 56.100 0.107 0.000 1.105 48 R CB 0.503 30.842 30.300 0.065 0.000 1.008 48 R HN 0.825 nan 8.270 nan 0.000 0.472 49 G N 1.575 110.490 108.800 0.193 0.000 2.267 49 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 49 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 49 G C -0.214 174.844 174.900 0.263 0.000 0.998 49 G CA 0.309 45.578 45.100 0.281 0.000 0.620 49 G HN 0.633 nan 8.290 nan 0.000 0.529 50 F N 1.876 121.865 119.950 0.066 0.000 2.404 50 F HA 0.582 5.109 4.527 0.000 0.000 0.339 50 F C 0.842 176.657 175.800 0.025 0.000 1.105 50 F CA -0.024 57.995 58.000 0.032 0.000 1.087 50 F CB 1.396 40.410 39.000 0.023 0.000 1.143 50 F HN 0.167 nan 8.300 nan 0.000 0.491 51 E N 2.579 122.437 120.200 -0.570 0.000 2.835 51 E HA 0.481 4.831 4.350 0.000 0.000 0.183 51 E C -0.047 176.268 176.600 -0.475 0.000 0.934 51 E CA -0.010 56.193 56.400 -0.328 0.000 1.324 51 E CB 0.263 29.850 29.700 -0.189 0.000 1.038 51 E HN 0.889 nan 8.360 nan 0.000 0.481 52 G N -0.501 107.783 108.800 -0.860 0.000 2.371 52 G HA2 0.206 4.166 3.960 0.000 0.000 0.663 52 G HA3 0.206 4.166 3.960 0.000 0.000 0.663 52 G C 0.564 174.945 174.900 -0.865 0.000 1.311 52 G CA -0.318 44.444 45.100 -0.564 0.000 0.985 52 G HN 0.554 nan 8.290 nan 0.000 0.566 53 G N -0.594 108.052 108.800 -0.257 0.000 2.848 53 G HA2 0.325 4.285 3.960 0.000 0.000 0.208 53 G HA3 0.325 4.285 3.960 0.000 0.000 0.208 53 G C 0.804 175.645 174.900 -0.098 0.000 1.152 53 G CA 1.209 46.284 45.100 -0.041 0.000 0.789 53 G HN 0.822 nan 8.290 nan 0.000 0.531 54 Q N -0.466 119.223 119.800 -0.185 0.000 2.700 54 Q HA 0.285 4.625 4.340 0.000 0.000 0.232 54 Q C 0.351 176.243 176.000 -0.180 0.000 1.110 54 Q CA 0.309 56.015 55.803 -0.162 0.000 1.026 54 Q CB 0.563 29.191 28.738 -0.182 0.000 1.311 54 Q HN 0.220 nan 8.270 nan 0.000 0.583 55 M N 1.354 120.865 119.600 -0.148 0.000 2.409 55 M HA 0.321 4.801 4.480 0.000 0.000 0.329 55 M C -2.164 173.993 176.300 -0.238 0.000 1.180 55 M CA -2.236 52.968 55.300 -0.160 0.000 1.053 55 M CB 1.214 33.738 32.600 -0.127 0.000 1.586 55 M HN 0.359 nan 8.290 nan 0.000 0.461 56 P HA -0.122 nan 4.420 nan 0.000 0.269 56 P C 0.554 177.634 177.300 -0.367 0.000 1.200 56 P CA 0.284 63.092 63.100 -0.487 0.000 0.779 56 P CB 0.159 31.115 31.700 -1.241 0.000 0.841 57 L N 0.677 121.776 121.223 -0.207 0.000 2.376 57 L HA -0.089 4.251 4.340 0.000 0.000 0.219 57 L C 1.598 178.457 176.870 -0.018 0.000 1.133 57 L CA 1.218 56.013 54.840 -0.075 0.000 0.816 57 L CB -1.101 40.963 42.059 0.008 0.000 0.933 57 L HN 0.355 nan 8.230 nan 0.000 0.449 58 Y N -0.737 119.570 120.300 0.012 0.000 2.482 58 Y HA 0.319 4.869 4.550 0.000 0.000 0.270 58 Y C 1.946 177.860 175.900 0.022 0.000 1.152 58 Y CA -0.450 57.663 58.100 0.022 0.000 1.292 58 Y CB -0.419 38.052 38.460 0.018 0.000 1.070 58 Y HN -0.014 nan 8.280 nan 0.000 0.528 59 R N 0.761 121.124 120.500 -0.228 0.000 2.466 59 R HA 0.325 4.665 4.340 0.000 0.000 0.279 59 R C 0.555 176.813 176.300 -0.069 0.000 0.976 59 R CA 0.008 56.032 56.100 -0.127 0.000 1.081 59 R CB 0.224 30.403 30.300 -0.202 0.000 1.215 59 R HN 0.316 nan 8.270 nan 0.000 0.546 60 R N -0.057 120.419 120.500 -0.040 0.000 2.566 60 R HA 0.311 4.651 4.340 0.000 0.000 0.388 60 R C -0.419 175.896 176.300 0.025 0.000 0.989 60 R CA -0.047 56.045 56.100 -0.013 0.000 1.164 60 R CB 0.934 31.215 30.300 -0.032 0.000 1.459 60 R HN -0.012 nan 8.270 nan 0.000 0.553 61 L N 1.882 123.141 121.223 0.060 0.000 2.333 61 L HA 0.602 4.943 4.340 0.000 0.000 0.269 61 L C -2.198 174.741 176.870 0.116 0.000 1.010 61 L CA -2.055 52.843 54.840 0.096 0.000 0.818 61 L CB 1.926 44.064 42.059 0.130 0.000 1.306 61 L HN -0.140 nan 8.230 nan 0.000 0.430 62 P HA 0.339 nan 4.420 nan 0.000 0.283 62 P C -1.558 175.879 177.300 0.228 0.000 1.278 62 P CA -0.792 62.396 63.100 0.147 0.000 0.834 62 P CB 1.249 33.027 31.700 0.130 0.000 1.150 63 K N 0.090 120.594 120.400 0.174 0.000 2.209 63 K HA 0.530 4.850 4.320 0.000 0.000 0.238 63 K C -0.273 176.467 176.600 0.234 0.000 1.028 63 K CA -0.434 55.901 56.287 0.080 0.000 0.935 63 K CB 0.489 32.975 32.500 -0.023 0.000 1.162 63 K HN 0.546 nan 8.250 nan 0.000 0.485 64 F N -4.020 115.962 119.950 0.053 0.000 3.250 64 F HA 0.288 4.815 4.527 0.000 0.000 0.380 64 F C 0.393 176.244 175.800 0.085 0.000 1.184 64 F CA -0.877 57.158 58.000 0.058 0.000 0.890 64 F CB -0.326 38.702 39.000 0.046 0.000 1.634 64 F HN 0.636 nan 8.300 nan 0.000 0.499 65 G N 1.313 109.934 108.800 -0.298 0.000 2.651 65 G HA2 0.411 4.371 3.960 0.000 0.000 0.260 65 G HA3 0.411 4.371 3.960 0.000 0.000 0.260 65 G C -1.599 173.371 174.900 0.118 0.000 1.216 65 G CA -0.098 44.911 45.100 -0.151 0.000 0.913 65 G HN 0.399 nan 8.290 nan 0.000 0.535 66 F N -0.608 119.322 119.950 -0.034 0.000 2.656 66 F HA 0.346 4.873 4.527 0.000 0.000 0.317 66 F C -0.758 175.042 175.800 0.001 0.000 1.016 66 F CA -0.709 57.288 58.000 -0.004 0.000 1.097 66 F CB 0.860 39.877 39.000 0.027 0.000 1.360 66 F HN 0.528 nan 8.300 nan 0.000 0.593 67 T N 4.163 118.165 114.554 -0.919 0.000 2.791 67 T HA 0.324 4.674 4.350 0.000 0.000 0.288 67 T C 0.834 175.069 174.700 -0.776 0.000 0.999 67 T CA 0.041 61.811 62.100 -0.550 0.000 0.952 67 T CB 1.526 70.198 68.868 -0.326 0.000 0.938 67 T HN 0.604 nan 8.240 nan 0.000 0.444 68 S N 3.771 119.229 115.700 -0.403 0.000 2.414 68 S HA -0.071 4.400 4.470 0.000 0.000 0.227 68 S C 1.288 175.832 174.600 -0.095 0.000 1.022 68 S CA -0.004 58.096 58.200 -0.168 0.000 0.958 68 S CB -0.334 62.895 63.200 0.048 0.000 0.797 68 S HN 0.847 nan 8.310 nan 0.000 0.493 69 R N -0.015 120.431 120.500 -0.089 0.000 3.994 69 R HA -0.143 4.198 4.340 0.000 0.000 0.403 69 R C 0.740 177.052 176.300 0.020 0.000 1.126 69 R CA 1.437 57.511 56.100 -0.044 0.000 1.143 69 R CB -1.671 28.594 30.300 -0.058 0.000 1.695 69 R HN 0.348 nan 8.270 nan 0.000 0.555 70 K N -0.513 119.918 120.400 0.052 0.000 2.313 70 K HA 0.276 4.596 4.320 0.000 0.000 0.197 70 K C 1.976 178.642 176.600 0.110 0.000 1.061 70 K CA 0.959 57.312 56.287 0.111 0.000 0.980 70 K CB 0.258 32.823 32.500 0.108 0.000 0.888 70 K HN 0.254 nan 8.250 nan 0.000 0.502 71 A N 1.579 124.435 122.820 0.060 0.000 2.016 71 A HA 0.086 4.406 4.320 0.000 0.000 0.217 71 A C 2.292 179.905 177.584 0.049 0.000 1.162 71 A CA 1.434 53.501 52.037 0.050 0.000 0.662 71 A CB -0.346 18.673 19.000 0.032 0.000 0.812 71 A HN 0.221 nan 8.150 nan 0.000 0.450 72 A N 0.464 123.304 122.820 0.033 0.000 2.019 72 A HA -0.023 4.297 4.320 0.000 0.000 0.219 72 A C 1.942 179.546 177.584 0.033 0.000 1.164 72 A CA 1.476 53.524 52.037 0.018 0.000 0.644 72 A CB -0.601 18.396 19.000 -0.004 0.000 0.805 72 A HN 0.934 nan 8.150 nan 0.000 0.449 73 I N -5.078 115.533 120.570 0.069 0.000 4.070 73 I HA 0.172 4.342 4.170 0.000 0.000 0.328 73 I C -0.208 175.987 176.117 0.129 0.000 1.298 73 I CA 0.212 61.552 61.300 0.067 0.000 1.173 73 I CB -0.066 37.956 38.000 0.037 0.000 1.051 73 I HN -0.064 nan 8.210 nan 0.000 0.409 74 T N 3.752 118.412 114.554 0.177 0.000 2.782 74 T HA 0.640 4.990 4.350 0.000 0.000 0.298 74 T C 0.404 175.161 174.700 0.096 0.000 0.944 74 T CA -0.207 62.002 62.100 0.182 0.000 1.001 74 T CB 0.996 69.954 68.868 0.149 0.000 0.932 74 T HN 0.422 nan 8.240 nan 0.000 0.524 75 A N 3.647 126.516 122.820 0.081 0.000 2.239 75 A HA 0.765 5.085 4.320 0.000 0.000 0.303 75 A C -0.197 177.414 177.584 0.044 0.000 1.114 75 A CA -0.782 51.284 52.037 0.049 0.000 0.871 75 A CB 0.543 19.564 19.000 0.035 0.000 1.201 75 A HN 0.650 nan 8.150 nan 0.000 0.506 76 E N 0.124 120.342 120.200 0.030 0.000 2.373 76 E HA 0.422 4.772 4.350 0.000 0.000 0.251 76 E C -0.698 175.914 176.600 0.019 0.000 0.923 76 E CA 0.027 56.442 56.400 0.024 0.000 0.798 76 E CB 1.201 30.913 29.700 0.020 0.000 1.303 76 E HN 0.628 nan 8.360 nan 0.000 0.412 77 I N -1.572 119.010 120.570 0.020 0.000 2.676 77 I HA 0.602 4.772 4.170 0.000 0.000 0.309 77 I C -0.023 176.102 176.117 0.013 0.000 0.990 77 I CA -1.110 60.200 61.300 0.016 0.000 1.168 77 I CB 1.465 39.474 38.000 0.016 0.000 1.343 77 I HN 0.103 nan 8.210 nan 0.000 0.482 78 R N 2.255 122.762 120.500 0.010 0.000 2.500 78 R HA 0.269 4.609 4.340 0.000 0.000 0.275 78 R C 0.788 177.093 176.300 0.009 0.000 1.051 78 R CA -0.791 55.315 56.100 0.009 0.000 1.088 78 R CB 1.151 31.455 30.300 0.007 0.000 1.063 78 R HN 0.680 nan 8.270 nan 0.000 0.511 79 L N 1.913 123.141 121.223 0.008 0.000 2.079 79 L HA -0.172 4.169 4.340 0.000 0.000 0.210 79 L C 1.610 178.484 176.870 0.006 0.000 1.081 79 L CA 2.151 56.995 54.840 0.007 0.000 0.752 79 L CB -0.279 41.784 42.059 0.007 0.000 0.896 79 L HN 0.759 nan 8.230 nan 0.000 0.433 80 S N -3.440 112.264 115.700 0.006 0.000 2.557 80 S HA 0.169 4.640 4.470 0.000 0.000 0.223 80 S C 0.731 175.333 174.600 0.005 0.000 0.969 80 S CA -0.027 58.176 58.200 0.005 0.000 0.927 80 S CB -0.160 63.042 63.200 0.004 0.000 0.806 80 S HN 0.384 nan 8.310 nan 0.000 0.489 81 D N 1.119 121.522 120.400 0.005 0.000 2.402 81 D HA 0.338 4.978 4.640 0.000 0.000 0.216 81 D C 0.985 177.288 176.300 0.005 0.000 1.128 81 D CA 0.048 54.050 54.000 0.005 0.000 0.833 81 D CB 0.230 41.033 40.800 0.005 0.000 0.971 81 D HN 0.349 nan 8.370 nan 0.000 0.503 82 L N 0.066 121.292 121.223 0.006 0.000 2.592 82 L HA 0.257 4.598 4.340 0.000 0.000 0.227 82 L C 1.917 178.790 176.870 0.005 0.000 1.127 82 L CA 0.083 54.927 54.840 0.006 0.000 0.884 82 L CB 0.159 42.222 42.059 0.007 0.000 1.065 82 L HN 0.010 nan 8.230 nan 0.000 0.457 83 A N 0.003 122.825 122.820 0.004 0.000 2.169 83 A HA -0.026 4.294 4.320 0.000 0.000 0.212 83 A C 1.620 179.206 177.584 0.003 0.000 1.153 83 A CA 0.581 52.620 52.037 0.003 0.000 0.756 83 A CB -0.069 18.933 19.000 0.003 0.000 0.813 83 A HN 0.278 nan 8.150 nan 0.000 0.471 84 K N -0.685 119.716 120.400 0.003 0.000 2.570 84 K HA 0.360 4.680 4.320 0.000 0.000 0.210 84 K C 0.510 177.110 176.600 0.001 0.000 1.048 84 K CA 0.001 56.289 56.287 0.002 0.000 1.167 84 K CB 0.792 33.293 32.500 0.002 0.000 0.892 84 K HN 0.168 nan 8.250 nan 0.000 0.480 85 V N 0.163 120.077 119.914 0.002 0.000 3.371 85 V HA 0.020 4.140 4.120 0.000 0.000 0.246 85 V C -0.877 175.217 176.094 0.001 0.000 1.303 85 V CA 0.122 62.422 62.300 0.001 0.000 1.156 85 V CB 0.312 32.136 31.823 0.001 0.000 0.929 85 V HN 0.413 nan 8.190 nan 0.000 0.459 86 E N 0.230 120.430 120.200 0.001 0.000 7.832 86 E HA 0.018 4.368 4.350 0.000 0.000 0.464 86 E C 0.118 176.718 176.600 0.001 0.000 0.594 86 E CA 1.111 57.511 56.400 0.001 0.000 1.043 86 E CB -1.486 28.214 29.700 0.001 0.000 0.978 86 E HN 1.454 nan 8.360 nan 0.000 0.263 87 G N 0.233 109.034 108.800 0.001 0.000 2.712 87 G HA2 0.146 4.106 3.960 0.000 0.000 0.686 87 G HA3 0.146 4.106 3.960 0.000 0.000 0.686 87 G C 0.726 175.628 174.900 0.002 0.000 1.321 87 G CA 0.249 45.350 45.100 0.002 0.000 0.813 87 G HN 1.113 nan 8.290 nan 0.000 0.599 88 G N -1.102 107.699 108.800 0.002 0.000 2.464 88 G HA2 0.348 4.308 3.960 0.000 0.000 0.217 88 G HA3 0.348 4.308 3.960 0.000 0.000 0.217 88 G C 0.829 175.731 174.900 0.003 0.000 1.138 88 G CA 1.259 46.361 45.100 0.003 0.000 0.793 88 G HN 1.429 nan 8.290 nan 0.000 0.539 89 V N 1.650 121.566 119.914 0.003 0.000 2.385 89 V HA 0.428 4.549 4.120 0.000 0.000 0.269 89 V C -0.496 175.600 176.094 0.004 0.000 1.043 89 V CA -0.505 61.797 62.300 0.004 0.000 0.906 89 V CB 1.243 33.067 31.823 0.003 0.000 0.995 89 V HN 0.012 nan 8.190 nan 0.000 0.467 90 V N 4.106 124.023 119.914 0.005 0.000 2.482 90 V HA 0.582 4.702 4.120 0.000 0.000 0.295 90 V C -0.569 175.529 176.094 0.007 0.000 1.026 90 V CA -0.478 61.825 62.300 0.006 0.000 0.856 90 V CB 1.766 33.593 31.823 0.007 0.000 1.001 90 V HN 0.887 nan 8.190 nan 0.000 0.424 91 D N 1.976 122.379 120.400 0.006 0.000 2.714 91 D HA 0.516 5.156 4.640 0.000 0.000 0.278 91 D C 0.618 176.922 176.300 0.006 0.000 1.102 91 D CA -0.712 53.292 54.000 0.007 0.000 1.108 91 D CB 2.067 42.869 40.800 0.004 0.000 1.444 91 D HN 0.276 nan 8.370 nan 0.000 0.568 92 L N 0.973 122.199 121.223 0.005 0.000 2.056 92 L HA 0.080 4.420 4.340 0.000 0.000 0.207 92 L C 0.931 177.796 176.870 -0.009 0.000 1.078 92 L CA 1.701 56.541 54.840 0.000 0.000 0.749 92 L CB -0.506 41.550 42.059 -0.005 0.000 0.901 92 L HN 0.377 nan 8.230 nan 0.000 0.433 93 N N -1.829 116.865 118.700 -0.010 0.000 2.322 93 N HA 0.053 4.793 4.740 0.000 0.000 0.194 93 N C 1.041 176.546 175.510 -0.009 0.000 1.126 93 N CA 0.787 53.829 53.050 -0.014 0.000 0.845 93 N CB 0.193 38.671 38.487 -0.015 0.000 0.976 93 N HN 0.346 nan 8.380 nan 0.000 0.475 94 T N -0.344 114.207 114.554 -0.005 0.000 3.034 94 T HA 0.247 4.597 4.350 0.000 0.000 0.248 94 T C 1.668 176.366 174.700 -0.003 0.000 1.040 94 T CA 0.065 62.163 62.100 -0.003 0.000 1.107 94 T CB 0.452 69.319 68.868 -0.001 0.000 0.932 94 T HN 0.077 nan 8.240 nan 0.000 0.474 95 L N 0.609 121.831 121.223 -0.003 0.000 2.592 95 L HA 0.254 4.594 4.340 0.000 0.000 0.227 95 L C 2.125 178.992 176.870 -0.005 0.000 1.127 95 L CA 0.239 55.078 54.840 -0.002 0.000 0.884 95 L CB -0.154 41.906 42.059 0.001 0.000 1.065 95 L HN 0.149 nan 8.230 nan 0.000 0.457 96 K N 0.793 121.188 120.400 -0.009 0.000 2.009 96 K HA -0.191 4.129 4.320 0.000 0.000 0.210 96 K C 2.209 178.804 176.600 -0.008 0.000 1.049 96 K CA 1.705 57.985 56.287 -0.011 0.000 0.929 96 K CB -0.289 32.203 32.500 -0.015 0.000 0.714 96 K HN 0.306 nan 8.250 nan 0.000 0.440 97 A N 1.082 123.898 122.820 -0.007 0.000 2.076 97 A HA -0.096 4.224 4.320 0.000 0.000 0.220 97 A C 2.017 179.598 177.584 -0.004 0.000 1.160 97 A CA 1.720 53.754 52.037 -0.006 0.000 0.653 97 A CB -0.512 18.485 19.000 -0.005 0.000 0.801 97 A HN 0.359 nan 8.150 nan 0.000 0.455 98 A N -0.201 122.617 122.820 -0.003 0.000 2.327 98 A HA 0.271 4.591 4.320 0.000 0.000 0.228 98 A C 0.410 177.993 177.584 -0.002 0.000 1.275 98 A CA -0.058 51.978 52.037 -0.002 0.000 0.875 98 A CB -0.608 18.392 19.000 -0.000 0.000 0.925 98 A HN 0.475 nan 8.150 nan 0.000 0.493 99 N N -0.517 118.181 118.700 -0.004 0.000 2.684 99 N HA -0.204 4.537 4.740 0.000 0.000 0.284 99 N C 0.043 175.552 175.510 -0.003 0.000 1.067 99 N CA 1.283 54.331 53.050 -0.004 0.000 0.791 99 N CB -0.990 37.494 38.487 -0.004 0.000 0.934 99 N HN 0.758 nan 8.380 nan 0.000 0.566 100 I N -1.286 119.283 120.570 -0.003 0.000 5.144 100 I HA 0.144 4.315 4.170 0.000 0.000 0.368 100 I C -0.909 175.207 176.117 -0.001 0.000 1.191 100 I CA 0.029 61.328 61.300 -0.001 0.000 1.502 100 I CB 0.541 38.542 38.000 0.002 0.000 1.842 100 I HN 0.005 nan 8.210 nan 0.000 0.617 101 I N 2.104 122.672 120.570 -0.004 0.000 2.410 101 I HA 0.463 4.633 4.170 0.000 0.000 0.286 101 I C 0.534 176.642 176.117 -0.015 0.000 1.009 101 I CA -0.306 60.989 61.300 -0.008 0.000 1.111 101 I CB 0.848 38.841 38.000 -0.010 0.000 1.262 101 I HN 0.034 nan 8.210 nan 0.000 0.443 102 G N 5.252 114.041 108.800 -0.019 0.000 2.531 102 G HA2 0.485 4.445 3.960 0.000 0.000 0.313 102 G HA3 0.485 4.445 3.960 0.000 0.000 0.313 102 G C 0.974 175.854 174.900 -0.033 0.000 1.238 102 G CA -0.509 44.578 45.100 -0.022 0.000 0.994 102 G HN 0.396 nan 8.290 nan 0.000 0.493 103 I N -0.641 119.909 120.570 -0.032 0.000 2.394 103 I HA -0.117 4.053 4.170 0.000 0.000 0.251 103 I C 2.436 178.522 176.117 -0.052 0.000 1.136 103 I CA 1.319 62.596 61.300 -0.039 0.000 1.425 103 I CB -0.951 37.029 38.000 -0.032 0.000 1.079 103 I HN 0.543 nan 8.210 nan 0.000 0.425 104 Q N -0.162 119.610 119.800 -0.046 0.000 2.408 104 Q HA 0.146 4.486 4.340 0.000 0.000 0.205 104 Q C 0.330 176.294 176.000 -0.061 0.000 0.919 104 Q CA -0.018 55.754 55.803 -0.052 0.000 0.932 104 Q CB 0.674 29.390 28.738 -0.036 0.000 1.058 104 Q HN 0.283 nan 8.270 nan 0.000 0.517 105 I N 1.611 122.148 120.570 -0.055 0.000 2.556 105 I HA -0.026 4.144 4.170 0.000 0.000 0.284 105 I C 0.957 177.005 176.117 -0.116 0.000 1.114 105 I CA 0.744 62.010 61.300 -0.058 0.000 1.418 105 I CB 0.837 38.820 38.000 -0.028 0.000 1.394 105 I HN 0.197 nan 8.210 nan 0.000 0.552 106 E N 4.561 124.644 120.200 -0.196 0.000 2.441 106 E HA 0.236 4.586 4.350 0.000 0.000 0.207 106 E C -0.305 175.978 176.600 -0.529 0.000 0.803 106 E CA 0.513 56.641 56.400 -0.454 0.000 1.240 106 E CB 0.779 29.999 29.700 -0.799 0.000 1.233 106 E HN 0.469 nan 8.360 nan 0.000 0.590 107 F N 0.321 120.271 119.950 0.001 0.000 2.620 107 F HA 0.745 5.273 4.527 0.000 0.000 0.320 107 F C -0.222 175.578 175.800 0.002 0.000 1.069 107 F CA -1.237 56.764 58.000 0.002 0.000 0.953 107 F CB 2.128 41.131 39.000 0.004 0.000 1.322 107 F HN -0.140 nan 8.300 nan 0.000 0.479 108 A N 1.241 124.191 122.820 0.217 0.000 2.599 108 A HA 0.648 4.968 4.320 0.000 0.000 0.294 108 A C -1.809 175.826 177.584 0.085 0.000 1.055 108 A CA -1.083 51.024 52.037 0.117 0.000 0.683 108 A CB 1.678 20.720 19.000 0.070 0.000 1.278 108 A HN 0.690 nan 8.150 nan 0.000 0.412 109 K N 0.688 121.121 120.400 0.055 0.000 2.164 109 K HA 0.623 4.943 4.320 0.000 0.000 0.258 109 K C -0.931 175.687 176.600 0.029 0.000 0.951 109 K CA -0.772 55.536 56.287 0.034 0.000 0.844 109 K CB 2.287 34.800 32.500 0.022 0.000 1.099 109 K HN 0.397 nan 8.250 nan 0.000 0.435 110 V N 4.858 124.786 119.914 0.023 0.000 2.385 110 V HA 0.224 4.344 4.120 0.000 0.000 0.269 110 V C 0.088 176.190 176.094 0.014 0.000 1.043 110 V CA -0.576 61.735 62.300 0.018 0.000 0.906 110 V CB 0.406 32.239 31.823 0.017 0.000 0.995 110 V HN 0.561 nan 8.190 nan 0.000 0.467 111 I N 4.956 125.534 120.570 0.012 0.000 2.648 111 I HA 0.402 4.572 4.170 0.000 0.000 0.304 111 I C -0.007 176.115 176.117 0.008 0.000 1.009 111 I CA -1.116 60.190 61.300 0.010 0.000 1.114 111 I CB 1.650 39.657 38.000 0.010 0.000 1.293 111 I HN 0.444 nan 8.210 nan 0.000 0.449 112 L N 4.303 125.530 121.223 0.007 0.000 2.485 112 L HA 0.519 4.859 4.340 0.000 0.000 0.275 112 L C 0.053 176.926 176.870 0.006 0.000 1.207 112 L CA 0.508 55.351 54.840 0.006 0.000 0.855 112 L CB 0.312 42.374 42.059 0.005 0.000 1.114 112 L HN 0.854 nan 8.230 nan 0.000 0.485 113 A N 3.344 126.167 122.820 0.005 0.000 1.518 113 A HA 0.541 4.861 4.320 0.000 0.000 0.231 113 A C 0.010 177.597 177.584 0.004 0.000 0.946 113 A CA -0.352 51.688 52.037 0.005 0.000 0.693 113 A CB -1.043 17.960 19.000 0.005 0.000 0.601 113 A HN 2.255 nan 8.150 nan 0.000 0.324 114 G N 1.068 109.870 108.800 0.004 0.000 2.901 114 G HA2 0.294 4.254 3.960 0.000 0.000 0.654 114 G HA3 0.294 4.254 3.960 0.000 0.000 0.654 114 G C -0.272 174.630 174.900 0.004 0.000 1.550 114 G CA 0.494 45.596 45.100 0.004 0.000 0.978 114 G HN 2.109 nan 8.290 nan 0.000 0.566 115 E N -0.213 119.989 120.200 0.003 0.000 2.259 115 E HA 0.504 4.854 4.350 0.000 0.000 0.281 115 E C 1.160 177.762 176.600 0.003 0.000 1.027 115 E CA 0.208 56.610 56.400 0.003 0.000 0.838 115 E CB 1.508 31.209 29.700 0.003 0.000 1.066 115 E HN 0.999 nan 8.360 nan 0.000 0.401 116 V N 4.201 124.117 119.914 0.004 0.000 2.244 116 V HA -0.223 3.897 4.120 0.000 0.000 0.244 116 V C 0.774 176.870 176.094 0.003 0.000 1.042 116 V CA 2.834 65.136 62.300 0.004 0.000 1.006 116 V CB -0.631 31.195 31.823 0.004 0.000 0.641 116 V HN 1.108 nan 8.190 nan 0.000 0.446 117 T N -1.524 113.031 114.554 0.003 0.000 11.026 117 T HA -0.203 4.147 4.350 0.000 0.000 0.370 117 T C 0.666 175.367 174.700 0.003 0.000 1.769 117 T CA 1.234 63.335 62.100 0.003 0.000 2.867 117 T CB -1.650 67.219 68.868 0.002 0.000 2.395 117 T HN 0.615 nan 8.240 nan 0.000 0.767 118 T N 4.971 119.527 114.554 0.003 0.000 2.919 118 T HA 0.465 4.815 4.350 0.000 0.000 0.302 118 T C -2.414 172.288 174.700 0.003 0.000 1.031 118 T CA -0.820 61.282 62.100 0.003 0.000 1.127 118 T CB 1.044 69.914 68.868 0.003 0.000 0.952 118 T HN 0.247 nan 8.240 nan 0.000 0.540 119 P HA 0.411 nan 4.420 nan 0.000 0.287 119 P C -0.905 176.398 177.300 0.004 0.000 1.281 119 P CA -0.422 62.680 63.100 0.003 0.000 0.781 119 P CB 0.831 32.533 31.700 0.003 0.000 0.903 120 V N 0.112 120.028 119.914 0.004 0.000 3.159 120 V HA 0.852 4.972 4.120 0.000 0.000 0.308 120 V C -0.392 175.706 176.094 0.006 0.000 1.190 120 V CA -1.023 61.280 62.300 0.005 0.000 1.037 120 V CB 1.784 33.611 31.823 0.006 0.000 1.060 120 V HN 0.608 nan 8.190 nan 0.000 0.437 121 T N -0.804 113.754 114.554 0.007 0.000 2.864 121 T HA 0.514 4.864 4.350 0.000 0.000 0.299 121 T C 0.134 174.840 174.700 0.010 0.000 1.011 121 T CA 0.064 62.168 62.100 0.008 0.000 0.975 121 T CB 0.880 69.753 68.868 0.007 0.000 0.962 121 T HN 1.836 nan 8.240 nan 0.000 0.448 122 V N 0.633 120.554 119.914 0.011 0.000 3.350 122 V HA 0.343 4.463 4.120 0.000 0.000 0.354 122 V C 0.710 176.815 176.094 0.017 0.000 1.257 122 V CA -0.973 61.336 62.300 0.014 0.000 1.323 122 V CB -1.388 30.444 31.823 0.014 0.000 1.201 122 V HN 0.688 nan 8.190 nan 0.000 0.447 123 R N 1.754 122.263 120.500 0.016 0.000 2.537 123 R HA 0.278 4.618 4.340 0.000 0.000 0.281 123 R C 1.465 177.778 176.300 0.023 0.000 0.988 123 R CA 0.812 56.923 56.100 0.018 0.000 1.077 123 R CB -0.275 30.033 30.300 0.014 0.000 0.932 123 R HN 1.000 nan 8.270 nan 0.000 0.409 124 G N 0.882 109.700 108.800 0.031 0.000 2.179 124 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 124 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 124 G C -0.191 174.743 174.900 0.056 0.000 0.977 124 G CA -0.233 44.891 45.100 0.040 0.000 0.641 124 G HN 0.385 nan 8.290 nan 0.000 0.533 125 L N 0.092 121.345 121.223 0.051 0.000 2.431 125 L HA 0.553 4.893 4.340 0.000 0.000 0.266 125 L C 0.719 177.617 176.870 0.046 0.000 0.978 125 L CA -0.897 53.976 54.840 0.056 0.000 0.822 125 L CB 1.709 43.791 42.059 0.039 0.000 1.310 125 L HN 0.132 nan 8.230 nan 0.000 0.409 126 R N 0.725 121.256 120.500 0.052 0.000 2.679 126 R HA 0.620 4.960 4.340 0.000 0.000 0.269 126 R C -0.677 175.636 176.300 0.021 0.000 1.076 126 R CA -0.372 55.745 56.100 0.028 0.000 1.160 126 R CB 1.819 32.128 30.300 0.014 0.000 1.054 126 R HN 0.375 nan 8.270 nan 0.000 0.507 127 V N 0.403 120.324 119.914 0.011 0.000 3.120 127 V HA 0.353 4.474 4.120 0.000 0.000 0.303 127 V C -0.676 175.421 176.094 0.006 0.000 1.238 127 V CA -0.504 61.803 62.300 0.010 0.000 1.008 127 V CB 2.624 34.454 31.823 0.011 0.000 1.064 127 V HN 1.025 nan 8.190 nan 0.000 0.434 128 T N 1.440 115.998 114.554 0.006 0.000 2.936 128 T HA 0.423 4.773 4.350 0.000 0.000 0.282 128 T C 0.877 175.579 174.700 0.003 0.000 1.003 128 T CA -0.089 62.013 62.100 0.003 0.000 1.005 128 T CB 1.486 70.357 68.868 0.005 0.000 1.097 128 T HN 0.963 nan 8.240 nan 0.000 0.532 129 K N 0.016 120.417 120.400 0.002 0.000 2.283 129 K HA 0.099 4.419 4.320 0.000 0.000 0.202 129 K C 1.820 178.421 176.600 0.002 0.000 1.048 129 K CA 1.112 57.400 56.287 0.001 0.000 0.948 129 K CB -0.388 32.112 32.500 0.000 0.000 0.742 129 K HN 0.661 nan 8.250 nan 0.000 0.458 130 G N 0.279 109.080 108.800 0.003 0.000 2.833 130 G HA2 0.159 4.119 3.960 0.000 0.000 0.210 130 G HA3 0.159 4.119 3.960 0.000 0.000 0.210 130 G C 1.473 176.375 174.900 0.003 0.000 1.139 130 G CA 0.240 45.342 45.100 0.003 0.000 0.771 130 G HN 0.347 nan 8.290 nan 0.000 0.535 131 A N 1.773 124.595 122.820 0.004 0.000 1.968 131 A HA 0.042 4.362 4.320 0.000 0.000 0.217 131 A C 2.293 179.880 177.584 0.005 0.000 1.169 131 A CA 1.495 53.535 52.037 0.005 0.000 0.638 131 A CB -0.277 18.727 19.000 0.007 0.000 0.812 131 A HN 0.410 nan 8.150 nan 0.000 0.446 132 R N -0.882 119.621 120.500 0.005 0.000 2.240 132 R HA 0.286 4.626 4.340 0.000 0.000 0.203 132 R C 1.299 177.601 176.300 0.004 0.000 1.011 132 R CA 1.089 57.191 56.100 0.005 0.000 1.007 132 R CB -0.217 30.086 30.300 0.004 0.000 0.911 132 R HN 0.273 nan 8.270 nan 0.000 0.468 133 A N 0.409 123.231 122.820 0.003 0.000 2.465 133 A HA 0.511 4.831 4.320 0.000 0.000 0.255 133 A C 1.649 179.235 177.584 0.003 0.000 1.274 133 A CA 0.232 52.270 52.037 0.003 0.000 0.920 133 A CB 0.346 19.348 19.000 0.002 0.000 1.033 133 A HN 0.414 nan 8.150 nan 0.000 0.516 134 A N 0.094 122.916 122.820 0.003 0.000 2.147 134 A HA 0.307 4.627 4.320 0.000 0.000 0.211 134 A C 1.502 179.088 177.584 0.003 0.000 1.160 134 A CA 0.941 52.980 52.037 0.003 0.000 0.781 134 A CB -0.453 18.549 19.000 0.003 0.000 0.842 134 A HN 0.952 nan 8.150 nan 0.000 0.475 135 I N -4.442 116.130 120.570 0.004 0.000 3.974 135 I HA 0.392 4.562 4.170 0.000 0.000 0.334 135 I C 0.401 176.520 176.117 0.003 0.000 1.437 135 I CA 0.255 61.558 61.300 0.004 0.000 1.113 135 I CB 0.457 38.459 38.000 0.004 0.000 1.063 135 I HN 0.072 nan 8.210 nan 0.000 0.400 136 E N 1.010 121.212 120.200 0.003 0.000 2.601 136 E HA 0.360 4.710 4.350 0.000 0.000 0.219 136 E C 1.845 178.446 176.600 0.002 0.000 0.964 136 E CA 0.452 56.854 56.400 0.003 0.000 1.050 136 E CB 0.930 30.632 29.700 0.002 0.000 1.068 136 E HN 0.561 nan 8.360 nan 0.000 0.496 137 A N 1.096 123.918 122.820 0.002 0.000 1.943 137 A HA 0.474 4.795 4.320 0.000 0.000 0.213 137 A C 1.266 178.851 177.584 0.002 0.000 1.181 137 A CA 1.005 53.043 52.037 0.002 0.000 0.653 137 A CB 0.207 19.208 19.000 0.002 0.000 0.833 137 A HN 0.226 nan 8.150 nan 0.000 0.451 138 A N -1.291 121.530 122.820 0.002 0.000 2.470 138 A HA 0.660 4.981 4.320 0.000 0.000 0.271 138 A C 0.587 178.173 177.584 0.003 0.000 1.269 138 A CA -0.146 51.893 52.037 0.002 0.000 0.828 138 A CB -0.193 18.808 19.000 0.003 0.000 1.374 138 A HN 0.897 nan 8.150 nan 0.000 0.454 139 G N -1.453 107.348 108.800 0.003 0.000 2.442 139 G HA2 0.593 4.553 3.960 0.000 0.000 0.249 139 G HA3 0.593 4.553 3.960 0.000 0.000 0.249 139 G C 0.211 175.112 174.900 0.003 0.000 1.263 139 G CA 0.521 45.623 45.100 0.003 0.000 0.846 139 G HN 1.877 nan 8.290 nan 0.000 0.555 140 G N -0.042 108.760 108.800 0.003 0.000 2.320 140 G HA2 0.521 4.481 3.960 0.000 0.000 0.297 140 G HA3 0.521 4.481 3.960 0.000 0.000 0.297 140 G C -1.764 173.139 174.900 0.004 0.000 1.344 140 G CA -0.645 44.458 45.100 0.004 0.000 0.851 140 G HN 0.855 nan 8.290 nan 0.000 0.567 141 K N -0.924 119.479 120.400 0.005 0.000 2.523 141 K HA 0.791 5.111 4.320 0.000 0.000 0.257 141 K C -2.026 174.578 176.600 0.006 0.000 0.932 141 K CA -0.727 55.562 56.287 0.005 0.000 0.812 141 K CB 1.926 34.429 32.500 0.005 0.000 1.326 141 K HN 1.147 nan 8.250 nan 0.000 0.433 142 I N 3.342 123.915 120.570 0.006 0.000 2.571 142 I HA 0.450 4.620 4.170 0.000 0.000 0.289 142 I C -0.840 175.280 176.117 0.006 0.000 1.115 142 I CA 0.059 61.363 61.300 0.006 0.000 1.045 142 I CB 1.647 39.651 38.000 0.006 0.000 1.238 142 I HN 0.900 nan 8.210 nan 0.000 0.424 143 E N 4.427 124.632 120.200 0.007 0.000 2.436 143 E HA 0.176 4.526 4.350 0.000 0.000 0.167 143 E C -0.501 176.105 176.600 0.009 0.000 0.898 143 E CA -0.295 56.109 56.400 0.007 0.000 1.354 143 E CB 0.138 29.842 29.700 0.007 0.000 1.442 143 E HN 0.582 nan 8.360 nan 0.000 0.671 144 E N 0.000 120.207 120.200 0.011 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.408 56.400 0.014 0.000 0.976 144 E CB 0.000 29.712 29.700 0.019 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440