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 2qov_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 0.464 121.687 121.223 0.000 0.000 2.367 3 L HA 0.131 4.471 4.340 0.000 0.000 0.215 3 L C 1.400 178.270 176.870 0.000 0.000 1.197 3 L CA 0.927 55.767 54.840 0.000 0.000 0.836 3 L CB -0.107 41.952 42.059 0.000 0.000 1.242 3 L HN 0.520 nan 8.230 nan 0.000 0.553 4 N N -1.675 117.025 118.700 0.000 0.000 2.568 4 N HA -0.374 4.366 4.740 0.000 0.000 0.218 4 N C 1.274 176.784 175.510 0.000 0.000 0.244 4 N CA 1.514 54.564 53.050 0.000 0.000 4.081 4 N CB -1.401 37.086 38.487 0.000 0.000 0.872 4 N HN 0.909 nan 8.380 nan 0.000 0.235 5 T N 0.936 115.490 114.554 0.000 0.000 2.755 5 T HA -0.211 4.139 4.350 0.000 0.000 0.266 5 T C 0.896 175.596 174.700 0.000 0.000 1.041 5 T CA 1.803 63.904 62.100 0.000 0.000 1.147 5 T CB -1.019 67.849 68.868 0.000 0.000 0.847 5 T HN 0.543 nan 8.240 nan 0.000 0.478 6 L N -0.390 120.834 121.223 0.000 0.000 2.289 6 L HA 0.806 5.146 4.340 0.000 0.000 0.285 6 L C -0.478 176.392 176.870 0.000 0.000 1.049 6 L CA -1.015 53.825 54.840 0.000 0.000 0.804 6 L CB 1.726 43.785 42.059 0.000 0.000 1.195 6 L HN -0.100 nan 8.230 nan 0.000 0.428 7 S N 1.817 117.517 115.700 0.000 0.000 2.648 7 S HA 0.718 5.188 4.470 0.000 0.000 0.305 7 S C -2.090 172.510 174.600 0.001 0.000 1.094 7 S CA -0.875 57.325 58.200 0.001 0.000 0.983 7 S CB 1.416 64.616 63.200 0.001 0.000 1.101 7 S HN 0.658 nan 8.310 nan 0.000 0.514 8 P HA 0.333 nan 4.420 nan 0.000 0.272 8 P C 0.426 177.727 177.300 0.001 0.000 1.248 8 P CA -0.341 62.759 63.100 0.001 0.000 0.799 8 P CB 0.131 31.831 31.700 0.001 0.000 0.997 9 A N 0.181 123.002 122.820 0.001 0.000 2.532 9 A HA 0.096 4.416 4.320 0.000 0.000 0.180 9 A C 0.300 177.884 177.584 0.001 0.000 1.274 9 A CA 1.384 53.422 52.037 0.001 0.000 0.785 9 A CB -0.676 18.324 19.000 0.001 0.000 0.945 9 A HN 0.586 nan 8.150 nan 0.000 0.536 10 E N -3.834 116.366 120.200 0.001 0.000 2.397 10 E HA 0.453 4.803 4.350 0.000 0.000 0.293 10 E C -0.030 176.571 176.600 0.001 0.000 0.930 10 E CA 0.570 56.971 56.400 0.001 0.000 0.793 10 E CB 1.023 30.724 29.700 0.001 0.000 1.259 10 E HN 1.604 nan 8.360 nan 0.000 0.406 11 G N 2.580 111.381 108.800 0.001 0.000 2.196 11 G HA2 -0.376 3.584 3.960 0.000 0.000 0.268 11 G HA3 -0.376 3.584 3.960 0.000 0.000 0.268 11 G C 1.194 176.095 174.900 0.001 0.000 0.975 11 G CA 1.211 46.312 45.100 0.001 0.000 0.648 11 G HN 0.532 nan 8.290 nan 0.000 0.538 12 S N 0.234 115.935 115.700 0.001 0.000 2.359 12 S HA -0.053 4.417 4.470 0.000 0.000 0.223 12 S C 1.148 175.749 174.600 0.001 0.000 1.039 12 S CA 1.617 59.817 58.200 0.001 0.000 1.042 12 S CB -0.081 63.119 63.200 0.001 0.000 0.915 12 S HN 0.562 nan 8.310 nan 0.000 0.439 13 K N 2.237 122.638 120.400 0.001 0.000 2.257 13 K HA 0.278 4.598 4.320 0.000 0.000 0.270 13 K C -0.532 176.069 176.600 0.002 0.000 1.098 13 K CA -0.198 56.090 56.287 0.002 0.000 0.943 13 K CB 0.662 33.163 32.500 0.001 0.000 1.316 13 K HN 0.004 nan 8.250 nan 0.000 0.447 14 K N 2.089 122.490 120.400 0.002 0.000 3.277 14 K HA 0.108 4.428 4.320 0.000 0.000 0.280 14 K C 0.976 177.577 176.600 0.002 0.000 1.182 14 K CA 0.111 56.400 56.287 0.002 0.000 1.219 14 K CB -0.691 31.810 32.500 0.002 0.000 1.373 14 K HN 0.653 nan 8.250 nan 0.000 0.392 15 A N 0.667 123.489 122.820 0.002 0.000 4.404 15 A HA -0.279 4.041 4.320 0.000 0.000 0.367 15 A C 0.934 178.520 177.584 0.003 0.000 1.591 15 A CA 1.936 53.975 52.037 0.002 0.000 0.807 15 A CB -1.735 17.267 19.000 0.002 0.000 1.524 15 A HN 0.916 nan 8.150 nan 0.000 0.540 16 G N -2.042 106.760 108.800 0.003 0.000 2.402 16 G HA2 0.521 4.481 3.960 0.000 0.000 0.666 16 G HA3 0.521 4.481 3.960 0.000 0.000 0.666 16 G C -0.412 174.490 174.900 0.004 0.000 1.402 16 G CA 0.568 45.670 45.100 0.003 0.000 0.920 16 G HN 1.919 nan 8.290 nan 0.000 0.651 17 K N -0.047 120.356 120.400 0.004 0.000 2.185 17 K HA 0.564 4.884 4.320 0.000 0.000 0.245 17 K C 0.811 177.414 176.600 0.005 0.000 1.035 17 K CA 0.367 56.658 56.287 0.005 0.000 0.847 17 K CB 0.804 33.307 32.500 0.006 0.000 1.056 17 K HN 0.644 nan 8.250 nan 0.000 0.518 18 R N -0.776 119.728 120.500 0.006 0.000 3.730 18 R HA 0.159 4.499 4.340 0.000 0.000 0.089 18 R C -0.487 175.817 176.300 0.006 0.000 0.744 18 R CA 0.201 56.304 56.100 0.005 0.000 1.870 18 R CB -0.424 29.879 30.300 0.005 0.000 1.596 18 R HN 0.636 nan 8.270 nan 0.000 0.447 19 L N -0.486 120.741 121.223 0.007 0.000 0.592 19 L HA -0.217 4.123 4.340 0.000 0.000 0.356 19 L C 0.759 177.634 176.870 0.008 0.000 0.995 19 L CA 1.177 56.022 54.840 0.009 0.000 1.223 19 L CB -1.106 40.959 42.059 0.010 0.000 0.013 19 L HN 0.574 nan 8.230 nan 0.000 0.094 20 G N -0.523 108.283 108.800 0.010 0.000 2.179 20 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 20 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 20 G C 0.324 175.229 174.900 0.008 0.000 1.010 20 G CA 0.527 45.633 45.100 0.009 0.000 0.736 20 G HN 0.641 nan 8.290 nan 0.000 0.513 21 R N 0.160 120.664 120.500 0.008 0.000 2.989 21 R HA 0.517 4.857 4.340 0.000 0.000 0.340 21 R C 1.245 177.550 176.300 0.007 0.000 1.205 21 R CA -0.018 56.086 56.100 0.007 0.000 1.235 21 R CB -0.151 30.152 30.300 0.006 0.000 1.394 21 R HN 1.573 nan 8.270 nan 0.000 0.598 22 G N 0.826 109.631 108.800 0.009 0.000 2.740 22 G HA2 -0.337 3.623 3.960 0.000 0.000 0.250 22 G HA3 -0.337 3.623 3.960 0.000 0.000 0.250 22 G C 0.940 175.846 174.900 0.009 0.000 1.358 22 G CA -0.107 44.998 45.100 0.009 0.000 0.897 22 G HN 0.259 nan 8.290 nan 0.000 0.567 23 I N 2.094 122.670 120.570 0.008 0.000 2.335 23 I HA -0.008 4.162 4.170 0.000 0.000 0.251 23 I C 3.081 179.202 176.117 0.006 0.000 1.129 23 I CA 2.224 63.528 61.300 0.007 0.000 1.402 23 I CB -1.217 36.786 38.000 0.006 0.000 1.069 23 I HN 0.999 nan 8.210 nan 0.000 0.424 24 G N 1.172 109.976 108.800 0.005 0.000 3.017 24 G HA2 -0.438 3.522 3.960 0.000 0.000 0.232 24 G HA3 -0.438 3.522 3.960 0.000 0.000 0.232 24 G C 1.710 176.613 174.900 0.005 0.000 1.165 24 G CA 2.328 47.431 45.100 0.005 0.000 0.761 24 G HN 0.538 nan 8.290 nan 0.000 0.876 25 S N 0.104 115.807 115.700 0.005 0.000 2.493 25 S HA 0.202 4.672 4.470 0.000 0.000 0.243 25 S C 2.100 176.703 174.600 0.006 0.000 0.991 25 S CA 1.376 59.580 58.200 0.005 0.000 0.957 25 S CB -0.461 62.743 63.200 0.006 0.000 0.756 25 S HN 2.282 nan 8.310 nan 0.000 0.521 26 G N 0.033 108.837 108.800 0.006 0.000 2.199 26 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 26 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 26 G C 0.030 174.935 174.900 0.009 0.000 0.982 26 G CA 0.232 45.336 45.100 0.006 0.000 0.632 26 G HN 0.545 nan 8.290 nan 0.000 0.529 27 L N 2.513 123.742 121.223 0.010 0.000 3.047 27 L HA 0.586 4.926 4.340 0.000 0.000 0.242 27 L C 1.790 178.669 176.870 0.015 0.000 1.315 27 L CA 0.329 55.177 54.840 0.013 0.000 1.042 27 L CB 0.178 42.245 42.059 0.012 0.000 1.420 27 L HN 0.312 nan 8.230 nan 0.000 0.517 28 G N 0.432 109.242 108.800 0.017 0.000 2.751 28 G HA2 -0.037 3.923 3.960 0.000 0.000 0.142 28 G HA3 -0.037 3.923 3.960 0.000 0.000 0.142 28 G C 0.520 175.433 174.900 0.023 0.000 1.783 28 G CA -0.222 44.889 45.100 0.018 0.000 1.018 28 G HN 0.515 nan 8.290 nan 0.000 0.474 29 K N -1.144 119.273 120.400 0.028 0.000 2.218 29 K HA 0.126 4.446 4.320 0.000 0.000 0.250 29 K C 1.006 177.631 176.600 0.043 0.000 1.024 29 K CA 1.317 57.623 56.287 0.032 0.000 0.842 29 K CB -0.344 32.181 32.500 0.041 0.000 1.041 29 K HN 1.166 nan 8.250 nan 0.000 0.522 30 T N -5.125 109.451 114.554 0.038 0.000 7.714 30 T HA -0.243 4.107 4.350 0.000 0.000 0.312 30 T C 1.099 175.820 174.700 0.035 0.000 1.937 30 T CA 1.713 63.839 62.100 0.044 0.000 2.886 30 T CB -2.685 66.257 68.868 0.124 0.000 2.426 30 T HN 1.945 nan 8.240 nan 0.000 1.226 31 G N 1.205 110.020 108.800 0.026 0.000 2.449 31 G HA2 0.157 4.117 3.960 0.000 0.000 0.304 31 G HA3 0.157 4.117 3.960 0.000 0.000 0.304 31 G C 1.944 176.858 174.900 0.023 0.000 0.962 31 G CA 0.786 45.898 45.100 0.020 0.000 0.943 31 G HN 2.438 nan 8.290 nan 0.000 0.514 32 G N -0.287 108.531 108.800 0.031 0.000 2.219 32 G HA2 -0.393 3.567 3.960 0.000 0.000 0.271 32 G HA3 -0.393 3.567 3.960 0.000 0.000 0.271 32 G C 1.200 176.117 174.900 0.029 0.000 0.991 32 G CA 1.480 46.597 45.100 0.029 0.000 0.685 32 G HN 1.695 nan 8.290 nan 0.000 0.531 33 R N -0.054 120.465 120.500 0.031 0.000 2.388 33 R HA 0.512 4.852 4.340 0.000 0.000 0.247 33 R C 1.135 177.458 176.300 0.038 0.000 0.931 33 R CA 0.679 56.796 56.100 0.028 0.000 1.082 33 R CB 0.009 30.322 30.300 0.020 0.000 1.135 33 R HN 1.594 nan 8.270 nan 0.000 0.525 34 G N 0.481 109.316 108.800 0.058 0.000 2.362 34 G HA2 -0.177 3.783 3.960 0.000 0.000 0.517 34 G HA3 -0.177 3.783 3.960 0.000 0.000 0.517 34 G C -1.809 173.182 174.900 0.152 0.000 1.256 34 G CA -0.736 44.415 45.100 0.084 0.000 1.027 34 G HN 0.404 nan 8.290 nan 0.000 0.491 35 H N 0.979 120.052 119.070 0.004 0.000 3.013 35 H HA 0.621 5.177 4.556 0.000 0.000 0.326 35 H C 0.354 175.684 175.328 0.004 0.000 0.973 35 H CA 0.288 56.338 56.048 0.003 0.000 1.369 35 H CB 0.834 30.597 29.762 0.002 0.000 1.598 35 H HN 0.930 nan 8.280 nan 0.000 0.518 36 K N 1.749 122.077 120.400 -0.119 0.000 0.975 36 K HA -0.085 4.235 4.320 0.000 0.000 0.771 36 K C 0.379 176.973 176.600 -0.010 0.000 2.087 36 K CA 1.433 57.678 56.287 -0.070 0.000 1.461 36 K CB -0.421 32.046 32.500 -0.054 0.000 2.591 36 K HN 1.135 nan 8.250 nan 0.000 0.353 37 G N -0.265 108.531 108.800 -0.008 0.000 2.526 37 G HA2 -0.233 3.727 3.960 0.000 0.000 0.250 37 G HA3 -0.233 3.727 3.960 0.000 0.000 0.250 37 G C 0.026 174.930 174.900 0.006 0.000 1.289 37 G CA 0.585 45.689 45.100 0.006 0.000 0.947 37 G HN 0.654 nan 8.290 nan 0.000 0.517 38 Q N -0.651 119.158 119.800 0.014 0.000 2.250 38 Q HA 0.063 4.403 4.340 0.000 0.000 0.200 38 Q C 2.431 178.443 176.000 0.020 0.000 0.941 38 Q CA 0.982 56.796 55.803 0.019 0.000 0.872 38 Q CB -0.190 28.567 28.738 0.031 0.000 0.965 38 Q HN 0.430 nan 8.270 nan 0.000 0.480 39 K N 0.862 121.274 120.400 0.021 0.000 2.189 39 K HA -0.162 4.158 4.320 0.000 0.000 0.207 39 K C 1.820 178.430 176.600 0.016 0.000 1.046 39 K CA 1.490 57.789 56.287 0.021 0.000 0.928 39 K CB -0.292 32.221 32.500 0.022 0.000 0.720 39 K HN 0.366 nan 8.250 nan 0.000 0.458 40 S N -0.723 114.983 115.700 0.010 0.000 3.320 40 S HA 0.252 4.722 4.470 0.000 0.000 0.185 40 S C 0.324 174.925 174.600 0.001 0.000 1.028 40 S CA -0.593 57.609 58.200 0.003 0.000 1.641 40 S CB 0.543 63.738 63.200 -0.009 0.000 0.630 40 S HN 0.137 nan 8.310 nan 0.000 0.555 41 R N 0.018 120.514 120.500 -0.007 0.000 3.749 41 R HA -0.135 4.205 4.340 0.000 0.000 0.527 41 R C 0.215 176.514 176.300 -0.002 0.000 0.241 41 R CA 0.863 56.959 56.100 -0.005 0.000 1.639 41 R CB -1.948 28.352 30.300 -0.001 0.000 1.007 41 R HN 0.806 nan 8.270 nan 0.000 0.563 42 S N 1.419 117.118 115.700 -0.001 0.000 3.944 42 S HA 0.292 4.762 4.470 0.000 0.000 0.215 42 S C 0.744 175.346 174.600 0.003 0.000 1.220 42 S CA 1.207 59.407 58.200 0.000 0.000 0.950 42 S CB -1.216 61.983 63.200 -0.000 0.000 1.615 42 S HN 1.138 nan 8.310 nan 0.000 0.466 43 G N 3.081 111.884 108.800 0.005 0.000 2.374 43 G HA2 -0.169 3.791 3.960 0.000 0.000 0.289 43 G HA3 -0.169 3.791 3.960 0.000 0.000 0.289 43 G C 0.234 175.141 174.900 0.011 0.000 1.004 43 G CA -0.187 44.917 45.100 0.008 0.000 1.292 43 G HN 1.069 nan 8.290 nan 0.000 0.502 44 G N 0.406 109.214 108.800 0.014 0.000 3.058 44 G HA2 0.705 4.665 3.960 0.000 0.000 0.316 44 G HA3 0.705 4.665 3.960 0.000 0.000 0.316 44 G C 0.709 175.626 174.900 0.029 0.000 0.951 44 G CA 0.563 45.675 45.100 0.020 0.000 1.535 44 G HN 0.992 nan 8.290 nan 0.000 0.500 45 G N -0.076 108.743 108.800 0.031 0.000 2.535 45 G HA2 0.609 4.569 3.960 0.000 0.000 0.303 45 G HA3 0.609 4.569 3.960 0.000 0.000 0.303 45 G C -0.264 174.674 174.900 0.063 0.000 1.237 45 G CA -0.374 44.751 45.100 0.042 0.000 0.986 45 G HN 0.954 nan 8.290 nan 0.000 0.494 46 V N -1.727 118.239 119.914 0.086 0.000 2.715 46 V HA 0.643 4.763 4.120 0.000 0.000 0.310 46 V C 0.439 176.618 176.094 0.142 0.000 1.054 46 V CA -1.378 61.013 62.300 0.151 0.000 0.928 46 V CB 1.417 33.358 31.823 0.198 0.000 1.007 46 V HN 0.966 nan 8.190 nan 0.000 0.437 47 R N 2.316 122.900 120.500 0.139 0.000 2.678 47 R HA 0.060 4.400 4.340 0.000 0.000 0.264 47 R C 0.174 176.559 176.300 0.142 0.000 0.995 47 R CA 0.050 56.190 56.100 0.067 0.000 1.098 47 R CB 0.302 30.543 30.300 -0.098 0.000 0.949 47 R HN 0.781 nan 8.270 nan 0.000 0.422 48 R N 2.649 123.195 120.500 0.077 0.000 2.484 48 R HA 0.086 4.426 4.340 0.000 0.000 0.293 48 R C 0.784 177.167 176.300 0.138 0.000 1.023 48 R CA 1.037 57.180 56.100 0.072 0.000 1.037 48 R CB 0.431 30.732 30.300 0.000 0.000 0.951 48 R HN 0.977 nan 8.270 nan 0.000 0.418 49 G N 3.103 112.007 108.800 0.175 0.000 2.249 49 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 49 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 49 G C -0.078 175.068 174.900 0.409 0.000 1.036 49 G CA -0.092 45.177 45.100 0.281 0.000 0.824 49 G HN 0.713 nan 8.290 nan 0.000 0.504 50 F N 1.679 121.704 119.950 0.125 0.000 2.560 50 F HA 0.356 4.883 4.527 0.000 0.000 0.338 50 F C 0.897 176.723 175.800 0.044 0.000 1.201 50 F CA -1.011 57.040 58.000 0.085 0.000 1.291 50 F CB 0.068 39.105 39.000 0.062 0.000 1.627 50 F HN 0.280 nan 8.300 nan 0.000 0.588 51 E N 3.633 123.838 120.200 0.008 0.000 2.481 51 E HA 0.041 4.391 4.350 0.000 0.000 0.240 51 E C 1.303 177.700 176.600 -0.338 0.000 1.193 51 E CA 0.583 56.907 56.400 -0.128 0.000 0.955 51 E CB -0.057 29.610 29.700 -0.055 0.000 1.006 51 E HN 0.935 nan 8.360 nan 0.000 0.483 52 G N 3.993 112.515 108.800 -0.462 0.000 2.774 52 G HA2 -0.428 3.532 3.960 0.000 0.000 0.342 52 G HA3 -0.428 3.532 3.960 0.000 0.000 0.342 52 G C 0.873 175.258 174.900 -0.858 0.000 1.185 52 G CA 0.414 45.201 45.100 -0.521 0.000 0.956 52 G HN 0.720 nan 8.290 nan 0.000 0.561 53 G N -0.356 108.194 108.800 -0.416 0.000 2.512 53 G HA2 0.454 4.414 3.960 0.000 0.000 0.193 53 G HA3 0.454 4.414 3.960 0.000 0.000 0.193 53 G C 0.775 175.666 174.900 -0.014 0.000 1.278 53 G CA 1.147 46.140 45.100 -0.178 0.000 0.722 53 G HN 1.200 nan 8.290 nan 0.000 0.925 54 Q N -0.058 119.703 119.800 -0.065 0.000 2.726 54 Q HA 0.213 4.553 4.340 0.000 0.000 0.242 54 Q C -0.000 175.986 176.000 -0.023 0.000 1.130 54 Q CA -0.092 55.690 55.803 -0.036 0.000 1.031 54 Q CB 0.425 29.132 28.738 -0.053 0.000 1.326 54 Q HN 0.087 nan 8.270 nan 0.000 0.572 55 M N 2.277 121.854 119.600 -0.038 0.000 2.427 55 M HA 0.153 4.633 4.480 0.000 0.000 0.345 55 M C -2.250 173.980 176.300 -0.116 0.000 1.653 55 M CA -1.530 53.728 55.300 -0.070 0.000 1.138 55 M CB 0.419 32.977 32.600 -0.070 0.000 1.995 55 M HN 0.471 nan 8.290 nan 0.000 0.459 56 P HA -0.101 nan 4.420 nan 0.000 0.270 56 P C 0.650 177.789 177.300 -0.267 0.000 1.221 56 P CA -0.164 62.783 63.100 -0.254 0.000 0.788 56 P CB 0.488 31.870 31.700 -0.529 0.000 0.904 57 L N 2.451 123.594 121.223 -0.134 0.000 1.989 57 L HA -0.177 4.163 4.340 0.000 0.000 0.211 57 L C 1.869 178.707 176.870 -0.052 0.000 1.071 57 L CA 1.761 56.573 54.840 -0.048 0.000 0.749 57 L CB -1.499 40.587 42.059 0.046 0.000 0.890 57 L HN 0.471 nan 8.230 nan 0.000 0.431 58 Y N -1.880 118.421 120.300 0.002 0.000 2.572 58 Y HA 0.094 4.644 4.550 -0.000 0.000 0.340 58 Y C 1.480 177.371 175.900 -0.015 0.000 1.224 58 Y CA -0.029 58.065 58.100 -0.010 0.000 1.260 58 Y CB -0.667 37.792 38.460 -0.001 0.000 1.078 58 Y HN 0.079 nan 8.280 nan 0.000 0.491 59 R N -0.259 120.086 120.500 -0.258 0.000 2.650 59 R HA 0.225 4.565 4.340 0.000 0.000 0.212 59 R C 1.653 177.879 176.300 -0.122 0.000 0.904 59 R CA 0.155 56.129 56.100 -0.210 0.000 1.021 59 R CB -0.015 30.089 30.300 -0.327 0.000 1.519 59 R HN 0.345 nan 8.270 nan 0.000 0.639 60 R N 0.448 120.879 120.500 -0.114 0.000 2.161 60 R HA 0.141 4.481 4.340 0.000 0.000 0.213 60 R C -0.101 176.166 176.300 -0.056 0.000 1.055 60 R CA 0.573 56.629 56.100 -0.073 0.000 0.996 60 R CB 0.067 30.328 30.300 -0.063 0.000 0.901 60 R HN -0.143 nan 8.270 nan 0.000 0.456 61 L N 1.770 122.960 121.223 -0.055 0.000 2.276 61 L HA 0.293 4.633 4.340 0.000 0.000 0.286 61 L C -1.787 175.027 176.870 -0.093 0.000 1.061 61 L CA -1.796 53.008 54.840 -0.060 0.000 0.807 61 L CB 0.451 42.481 42.059 -0.047 0.000 1.177 61 L HN -0.146 nan 8.230 nan 0.000 0.429 62 P HA 0.164 nan 4.420 nan 0.000 0.282 62 P C -1.066 176.082 177.300 -0.253 0.000 1.273 62 P CA -0.323 62.699 63.100 -0.131 0.000 0.809 62 P CB 0.361 32.004 31.700 -0.094 0.000 1.246 63 K N -0.754 119.490 120.400 -0.262 0.000 2.508 63 K HA 0.600 4.920 4.320 0.000 0.000 0.260 63 K C -1.425 175.018 176.600 -0.262 0.000 0.949 63 K CA -0.734 55.315 56.287 -0.397 0.000 0.834 63 K CB 1.523 33.917 32.500 -0.177 0.000 1.365 63 K HN 0.246 nan 8.250 nan 0.000 0.437 64 F N -0.053 119.925 119.950 0.046 0.000 2.564 64 F HA 0.477 5.004 4.527 0.000 0.000 0.361 64 F C 0.430 176.277 175.800 0.079 0.000 1.161 64 F CA -1.344 56.691 58.000 0.057 0.000 1.198 64 F CB 0.429 39.462 39.000 0.054 0.000 1.424 64 F HN 0.748 nan 8.300 nan 0.000 0.517 65 G N 1.015 109.987 108.800 0.286 0.000 2.466 65 G HA2 0.277 4.237 3.960 0.000 0.000 0.279 65 G HA3 0.277 4.237 3.960 0.000 0.000 0.279 65 G C -0.635 174.459 174.900 0.322 0.000 1.410 65 G CA -0.058 45.191 45.100 0.247 0.000 1.065 65 G HN 0.982 nan 8.290 nan 0.000 0.547 66 F N -0.607 119.383 119.950 0.066 0.000 2.145 66 F HA -0.125 4.402 4.527 -0.000 0.000 0.508 66 F C 0.305 176.122 175.800 0.028 0.000 1.275 66 F CA 0.302 58.325 58.000 0.038 0.000 1.633 66 F CB -1.285 37.733 39.000 0.029 0.000 2.610 66 F HN 1.096 nan 8.300 nan 0.000 0.724 67 T N 2.124 116.373 114.554 -0.509 0.000 2.927 67 T HA 0.692 5.042 4.350 0.000 0.000 0.286 67 T C 1.078 175.368 174.700 -0.682 0.000 1.040 67 T CA -0.061 61.754 62.100 -0.476 0.000 1.010 67 T CB 1.394 70.140 68.868 -0.202 0.000 1.177 67 T HN 1.378 nan 8.240 nan 0.000 0.546 68 S N 0.846 116.306 115.700 -0.400 0.000 2.380 68 S HA -0.181 4.289 4.470 0.000 0.000 0.217 68 S C 1.721 176.186 174.600 -0.224 0.000 1.036 68 S CA 1.293 59.310 58.200 -0.305 0.000 1.050 68 S CB -0.924 62.175 63.200 -0.168 0.000 1.016 68 S HN 0.912 nan 8.310 nan 0.000 0.419 69 R N 0.808 121.226 120.500 -0.135 0.000 3.870 69 R HA -0.189 4.151 4.340 0.000 0.000 0.463 69 R C 1.242 177.522 176.300 -0.035 0.000 0.790 69 R CA 2.200 58.258 56.100 -0.068 0.000 1.576 69 R CB -1.726 28.540 30.300 -0.056 0.000 2.233 69 R HN 0.747 nan 8.270 nan 0.000 0.463 70 K N -1.719 118.647 120.400 -0.057 0.000 2.424 70 K HA 0.316 4.636 4.320 0.000 0.000 0.200 70 K C 1.576 178.155 176.600 -0.034 0.000 1.279 70 K CA 0.630 56.893 56.287 -0.039 0.000 0.918 70 K CB 0.069 32.512 32.500 -0.094 0.000 1.287 70 K HN 0.088 nan 8.250 nan 0.000 0.502 71 A N 1.268 124.046 122.820 -0.069 0.000 2.121 71 A HA 0.015 4.335 4.320 0.000 0.000 0.218 71 A C 2.121 179.699 177.584 -0.011 0.000 1.154 71 A CA 1.509 53.517 52.037 -0.048 0.000 0.679 71 A CB -0.556 18.400 19.000 -0.073 0.000 0.795 71 A HN 0.441 nan 8.150 nan 0.000 0.458 72 A N 0.798 123.610 122.820 -0.014 0.000 1.940 72 A HA -0.084 4.236 4.320 0.000 0.000 0.219 72 A C 1.850 179.452 177.584 0.030 0.000 1.176 72 A CA 1.462 53.498 52.037 -0.001 0.000 0.631 72 A CB -0.670 18.325 19.000 -0.008 0.000 0.814 72 A HN 1.060 nan 8.150 nan 0.000 0.446 73 I N -3.671 116.940 120.570 0.068 0.000 3.855 73 I HA 0.235 4.405 4.170 0.000 0.000 0.327 73 I C -0.380 175.830 176.117 0.155 0.000 1.359 73 I CA 0.010 61.371 61.300 0.101 0.000 1.142 73 I CB 0.052 38.131 38.000 0.131 0.000 1.041 73 I HN -0.098 nan 8.210 nan 0.000 0.403 74 T N 2.613 117.240 114.554 0.122 0.000 2.853 74 T HA 0.683 5.033 4.350 0.000 0.000 0.317 74 T C 0.601 175.344 174.700 0.072 0.000 1.059 74 T CA -0.331 61.849 62.100 0.135 0.000 0.954 74 T CB 1.103 70.020 68.868 0.081 0.000 0.994 74 T HN 0.463 nan 8.240 nan 0.000 0.479 75 A N 2.899 125.759 122.820 0.067 0.000 2.495 75 A HA 0.737 5.057 4.320 0.000 0.000 0.260 75 A C 0.291 177.895 177.584 0.033 0.000 1.608 75 A CA -0.452 51.607 52.037 0.037 0.000 0.834 75 A CB 0.386 19.402 19.000 0.026 0.000 1.526 75 A HN 0.749 nan 8.150 nan 0.000 0.578 76 E N -0.764 119.449 120.200 0.022 0.000 2.522 76 E HA 0.423 4.773 4.350 0.000 0.000 0.315 76 E C -1.885 174.722 176.600 0.012 0.000 0.917 76 E CA -0.354 56.056 56.400 0.017 0.000 0.796 76 E CB 0.707 30.414 29.700 0.012 0.000 1.323 76 E HN 0.506 nan 8.360 nan 0.000 0.397 77 I N 3.402 123.980 120.570 0.012 0.000 2.499 77 I HA 0.459 4.629 4.170 0.000 0.000 0.296 77 I C 0.469 176.590 176.117 0.007 0.000 0.992 77 I CA -0.679 60.626 61.300 0.008 0.000 1.297 77 I CB 1.301 39.306 38.000 0.008 0.000 1.410 77 I HN 0.369 nan 8.210 nan 0.000 0.507 78 R N 4.288 124.791 120.500 0.004 0.000 2.589 78 R HA 0.402 4.742 4.340 0.000 0.000 0.293 78 R C 0.884 177.186 176.300 0.003 0.000 0.963 78 R CA -0.840 55.263 56.100 0.004 0.000 0.905 78 R CB 1.706 32.008 30.300 0.003 0.000 1.144 78 R HN 0.657 nan 8.270 nan 0.000 0.459 79 L N 1.411 122.635 121.223 0.003 0.000 2.089 79 L HA -0.313 4.027 4.340 0.000 0.000 0.213 79 L C 2.275 179.146 176.870 0.002 0.000 1.079 79 L CA 2.181 57.022 54.840 0.003 0.000 0.758 79 L CB -0.366 41.695 42.059 0.002 0.000 0.891 79 L HN 0.817 nan 8.230 nan 0.000 0.433 80 S N -1.000 114.701 115.700 0.002 0.000 2.387 80 S HA -0.182 4.288 4.470 0.000 0.000 0.230 80 S C 1.079 175.679 174.600 0.001 0.000 1.035 80 S CA 1.198 59.399 58.200 0.001 0.000 1.014 80 S CB -0.508 62.692 63.200 0.001 0.000 0.836 80 S HN 0.433 nan 8.310 nan 0.000 0.466 81 D N 1.723 122.123 120.400 0.001 0.000 1.889 81 D HA 0.238 4.878 4.640 0.000 0.000 0.278 81 D C 1.616 177.916 176.300 0.000 0.000 1.077 81 D CA 0.639 54.639 54.000 0.001 0.000 0.968 81 D CB -0.396 40.404 40.800 0.001 0.000 1.201 81 D HN 0.273 nan 8.370 nan 0.000 0.448 82 L N -0.598 120.625 121.223 0.000 0.000 3.461 82 L HA -0.394 3.946 4.340 0.000 0.000 0.094 82 L C 2.086 178.956 176.870 -0.001 0.000 4.424 82 L CA 2.489 57.329 54.840 -0.000 0.000 0.523 82 L CB -2.013 40.046 42.059 0.001 0.000 3.542 82 L HN 0.451 nan 8.230 nan 0.000 0.792 83 A N 0.235 123.055 122.820 -0.001 0.000 1.849 83 A HA -0.223 4.097 4.320 0.000 0.000 0.217 83 A C 1.226 178.809 177.584 -0.001 0.000 1.202 83 A CA 2.351 54.387 52.037 -0.001 0.000 0.629 83 A CB -0.759 18.241 19.000 -0.001 0.000 0.834 83 A HN 0.641 nan 8.150 nan 0.000 0.447 84 K N 0.376 120.775 120.400 -0.001 0.000 2.360 84 K HA 0.252 4.572 4.320 0.000 0.000 0.225 84 K C 0.002 176.601 176.600 -0.002 0.000 1.246 84 K CA 0.445 56.731 56.287 -0.002 0.000 1.198 84 K CB -0.042 32.457 32.500 -0.001 0.000 1.348 84 K HN 0.152 nan 8.250 nan 0.000 0.232 85 V N 0.999 120.911 119.914 -0.003 0.000 3.330 85 V HA -0.014 4.106 4.120 0.000 0.000 0.309 85 V C -0.346 175.746 176.094 -0.004 0.000 1.481 85 V CA -0.171 62.127 62.300 -0.004 0.000 1.068 85 V CB -0.602 31.219 31.823 -0.004 0.000 0.935 85 V HN 0.841 nan 8.190 nan 0.000 0.453 86 E N 0.863 121.061 120.200 -0.003 0.000 2.393 86 E HA 0.106 4.456 4.350 0.000 0.000 0.169 86 E C 0.058 176.656 176.600 -0.004 0.000 1.591 86 E CA 1.481 57.879 56.400 -0.004 0.000 0.661 86 E CB -1.312 28.386 29.700 -0.004 0.000 1.097 86 E HN 1.551 nan 8.360 nan 0.000 0.356 87 G N -0.496 108.302 108.800 -0.003 0.000 2.318 87 G HA2 0.431 4.391 3.960 0.000 0.000 0.367 87 G HA3 0.431 4.391 3.960 0.000 0.000 0.367 87 G C 0.379 175.277 174.900 -0.003 0.000 1.260 87 G CA -0.222 44.876 45.100 -0.003 0.000 1.055 87 G HN 1.083 nan 8.290 nan 0.000 0.484 88 G N -2.052 106.745 108.800 -0.003 0.000 2.971 88 G HA2 0.744 4.704 3.960 0.000 0.000 0.235 88 G HA3 0.744 4.704 3.960 0.000 0.000 0.235 88 G C 0.851 175.748 174.900 -0.004 0.000 1.351 88 G CA 0.573 45.672 45.100 -0.003 0.000 1.039 88 G HN 2.341 nan 8.290 nan 0.000 0.563 89 V N -0.848 119.064 119.914 -0.003 0.000 5.239 89 V HA -0.190 3.930 4.120 0.000 0.000 0.368 89 V C 0.262 176.353 176.094 -0.005 0.000 0.692 89 V CA 0.120 62.418 62.300 -0.004 0.000 1.396 89 V CB -0.796 31.024 31.823 -0.005 0.000 1.652 89 V HN 0.781 nan 8.190 nan 0.000 0.463 90 V N 8.017 127.928 119.914 -0.004 0.000 2.304 90 V HA 0.077 4.197 4.120 0.000 0.000 0.239 90 V C 1.106 177.196 176.094 -0.008 0.000 1.201 90 V CA 0.626 62.923 62.300 -0.005 0.000 1.254 90 V CB -0.174 31.647 31.823 -0.003 0.000 1.335 90 V HN 0.944 nan 8.190 nan 0.000 0.491 91 D N 2.187 122.581 120.400 -0.011 0.000 2.335 91 D HA 0.009 4.649 4.640 0.000 0.000 0.236 91 D C 1.487 177.775 176.300 -0.020 0.000 1.297 91 D CA -0.001 53.990 54.000 -0.015 0.000 0.906 91 D CB 0.834 41.624 40.800 -0.016 0.000 1.164 91 D HN 0.295 nan 8.370 nan 0.000 0.469 92 L N 0.604 121.811 121.223 -0.027 0.000 2.051 92 L HA -0.246 4.094 4.340 0.000 0.000 0.214 92 L C 1.859 178.703 176.870 -0.043 0.000 1.076 92 L CA 1.296 56.111 54.840 -0.041 0.000 0.758 92 L CB -0.883 41.144 42.059 -0.054 0.000 0.890 92 L HN 0.419 nan 8.230 nan 0.000 0.433 93 N N -0.774 117.904 118.700 -0.037 0.000 2.395 93 N HA -0.030 4.710 4.740 0.000 0.000 0.237 93 N C 1.254 176.751 175.510 -0.023 0.000 1.063 93 N CA 1.191 54.221 53.050 -0.033 0.000 1.187 93 N CB -0.706 37.761 38.487 -0.033 0.000 1.551 93 N HN 0.282 nan 8.380 nan 0.000 0.621 94 T N 1.633 116.175 114.554 -0.019 0.000 13.019 94 T HA -0.340 4.010 4.350 0.000 0.000 0.419 94 T C 1.779 176.471 174.700 -0.012 0.000 1.441 94 T CA 2.829 64.921 62.100 -0.014 0.000 2.367 94 T CB -1.747 67.114 68.868 -0.012 0.000 2.820 94 T HN 0.279 nan 8.240 nan 0.000 0.680 95 L N 2.006 123.222 121.223 -0.011 0.000 2.089 95 L HA -0.070 4.270 4.340 0.000 0.000 0.213 95 L C 2.768 179.632 176.870 -0.010 0.000 1.079 95 L CA 2.405 57.240 54.840 -0.008 0.000 0.758 95 L CB -0.870 41.184 42.059 -0.007 0.000 0.891 95 L HN 0.405 nan 8.230 nan 0.000 0.433 96 K N 0.437 120.829 120.400 -0.013 0.000 2.063 96 K HA -0.150 4.170 4.320 0.000 0.000 0.208 96 K C 2.315 178.908 176.600 -0.012 0.000 1.048 96 K CA 1.534 57.812 56.287 -0.014 0.000 0.928 96 K CB -0.440 32.048 32.500 -0.021 0.000 0.713 96 K HN 0.397 nan 8.250 nan 0.000 0.442 97 A N 1.109 123.921 122.820 -0.012 0.000 2.014 97 A HA 0.032 4.352 4.320 0.000 0.000 0.218 97 A C 1.702 179.281 177.584 -0.008 0.000 1.163 97 A CA 1.317 53.347 52.037 -0.010 0.000 0.652 97 A CB -0.169 18.825 19.000 -0.010 0.000 0.808 97 A HN 0.278 nan 8.150 nan 0.000 0.449 98 A N 1.267 124.083 122.820 -0.007 0.000 3.258 98 A HA 0.424 4.744 4.320 0.000 0.000 0.275 98 A C 0.272 177.853 177.584 -0.005 0.000 1.452 98 A CA -0.158 51.876 52.037 -0.006 0.000 1.120 98 A CB -1.735 17.261 19.000 -0.005 0.000 1.107 98 A HN 0.892 nan 8.150 nan 0.000 0.651 99 N N 0.245 118.942 118.700 -0.005 0.000 2.816 99 N HA -0.197 4.543 4.740 0.000 0.000 0.308 99 N C -0.196 175.312 175.510 -0.004 0.000 1.147 99 N CA 1.200 54.247 53.050 -0.005 0.000 0.763 99 N CB -0.786 37.699 38.487 -0.004 0.000 1.008 99 N HN 0.680 nan 8.380 nan 0.000 0.582 100 I N -0.170 120.397 120.570 -0.004 0.000 3.278 100 I HA 0.070 4.240 4.170 0.000 0.000 0.350 100 I C -0.708 175.408 176.117 -0.002 0.000 1.167 100 I CA -0.189 61.110 61.300 -0.002 0.000 0.905 100 I CB -0.034 37.965 38.000 -0.002 0.000 2.804 100 I HN 0.449 nan 8.210 nan 0.000 0.842 101 I N 0.608 121.176 120.570 -0.003 0.000 3.194 101 I HA 0.559 4.729 4.170 0.000 0.000 0.281 101 I C 0.735 176.850 176.117 -0.002 0.000 0.940 101 I CA 0.809 62.107 61.300 -0.002 0.000 2.252 101 I CB 0.319 38.315 38.000 -0.007 0.000 1.665 101 I HN 0.104 nan 8.210 nan 0.000 0.450 102 G N 1.473 110.269 108.800 -0.007 0.000 2.693 102 G HA2 0.095 4.055 3.960 0.000 0.000 0.290 102 G HA3 0.095 4.055 3.960 0.000 0.000 0.290 102 G C 0.073 174.966 174.900 -0.011 0.000 1.378 102 G CA -0.501 44.595 45.100 -0.006 0.000 1.120 102 G HN 0.078 nan 8.290 nan 0.000 0.609 103 I N 1.098 121.660 120.570 -0.012 0.000 2.161 103 I HA -0.355 3.815 4.170 0.000 0.000 0.246 103 I C 2.854 178.959 176.117 -0.021 0.000 1.048 103 I CA 2.225 63.514 61.300 -0.017 0.000 1.314 103 I CB -0.047 37.945 38.000 -0.013 0.000 1.014 103 I HN 0.584 nan 8.210 nan 0.000 0.418 104 Q N -0.120 119.672 119.800 -0.013 0.000 2.167 104 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 104 Q C 0.958 176.948 176.000 -0.016 0.000 0.970 104 Q CA 0.520 56.317 55.803 -0.011 0.000 0.855 104 Q CB -0.373 28.365 28.738 0.001 0.000 0.911 104 Q HN 0.392 nan 8.270 nan 0.000 0.438 105 I N 1.986 122.548 120.570 -0.013 0.000 3.017 105 I HA -0.205 3.965 4.170 0.000 0.000 0.310 105 I C 1.075 177.143 176.117 -0.082 0.000 1.220 105 I CA 1.230 62.521 61.300 -0.014 0.000 1.450 105 I CB -0.045 37.950 38.000 -0.008 0.000 1.317 105 I HN 0.312 nan 8.210 nan 0.000 0.570 106 E N 3.725 123.839 120.200 -0.143 0.000 2.712 106 E HA 0.221 4.571 4.350 0.000 0.000 0.221 106 E C -1.073 175.008 176.600 -0.865 0.000 0.943 106 E CA 0.081 56.194 56.400 -0.478 0.000 1.259 106 E CB 0.769 30.116 29.700 -0.588 0.000 1.167 106 E HN 0.415 nan 8.360 nan 0.000 0.569 107 F N 0.758 120.705 119.950 -0.004 0.000 2.581 107 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 107 F C -0.370 175.427 175.800 -0.005 0.000 1.113 107 F CA -1.028 56.970 58.000 -0.004 0.000 0.935 107 F CB 2.259 41.256 39.000 -0.004 0.000 1.232 107 F HN -0.133 nan 8.300 nan 0.000 0.445 108 A N 2.498 125.415 122.820 0.162 0.000 2.599 108 A HA 0.775 5.095 4.320 0.000 0.000 0.294 108 A C -1.715 175.910 177.584 0.068 0.000 1.055 108 A CA -1.133 50.958 52.037 0.089 0.000 0.683 108 A CB 1.847 20.875 19.000 0.047 0.000 1.278 108 A HN 0.645 nan 8.150 nan 0.000 0.412 109 K N 0.433 120.861 120.400 0.047 0.000 2.352 109 K HA 0.633 4.953 4.320 0.000 0.000 0.240 109 K C 0.094 176.707 176.600 0.022 0.000 1.017 109 K CA -0.903 55.404 56.287 0.034 0.000 0.851 109 K CB 1.915 34.433 32.500 0.029 0.000 1.261 109 K HN 0.271 nan 8.250 nan 0.000 0.451 110 V N 0.985 120.909 119.914 0.017 0.000 3.052 110 V HA -0.096 4.024 4.120 0.000 0.000 0.254 110 V C 1.245 177.344 176.094 0.009 0.000 1.100 110 V CA 0.377 62.684 62.300 0.012 0.000 1.112 110 V CB -0.993 30.836 31.823 0.010 0.000 0.738 110 V HN 0.717 nan 8.190 nan 0.000 0.469 111 I N -1.278 119.298 120.570 0.010 0.000 5.041 111 I HA -0.300 3.870 4.170 0.000 0.000 0.043 111 I C -0.112 176.008 176.117 0.005 0.000 0.705 111 I CA 1.156 62.460 61.300 0.007 0.000 0.577 111 I CB -1.201 36.803 38.000 0.006 0.000 0.733 111 I HN 0.318 nan 8.210 nan 0.000 0.164 112 L N 0.286 121.512 121.223 0.004 0.000 2.573 112 L HA 0.629 4.969 4.340 0.000 0.000 0.260 112 L C 0.575 177.446 176.870 0.002 0.000 0.997 112 L CA 0.288 55.130 54.840 0.003 0.000 0.890 112 L CB 1.285 43.345 42.059 0.003 0.000 1.179 112 L HN 0.696 nan 8.230 nan 0.000 0.439 113 A N 2.999 125.821 122.820 0.002 0.000 1.855 113 A HA 0.540 4.860 4.320 0.000 0.000 0.213 113 A C 1.464 179.049 177.584 0.001 0.000 1.195 113 A CA 1.194 53.232 52.037 0.002 0.000 0.610 113 A CB -0.301 18.700 19.000 0.002 0.000 0.837 113 A HN 1.441 nan 8.150 nan 0.000 0.444 114 G N -1.464 107.337 108.800 0.002 0.000 2.240 114 G HA2 0.122 4.082 3.960 0.000 0.000 0.181 114 G HA3 0.122 4.082 3.960 0.000 0.000 0.181 114 G C -0.485 174.416 174.900 0.001 0.000 1.028 114 G CA 0.145 45.246 45.100 0.001 0.000 0.760 114 G HN 0.524 nan 8.290 nan 0.000 0.508 115 E N -1.351 118.849 120.200 0.001 0.000 2.416 115 E HA 0.868 5.218 4.350 0.000 0.000 0.273 115 E C 0.258 176.859 176.600 0.001 0.000 0.935 115 E CA -0.190 56.210 56.400 0.001 0.000 0.784 115 E CB 2.965 32.665 29.700 0.001 0.000 1.301 115 E HN 0.843 nan 8.360 nan 0.000 0.454 116 V N -0.407 119.508 119.914 0.001 0.000 6.532 116 V HA -0.036 4.084 4.120 0.000 0.000 0.076 116 V C 0.294 176.389 176.094 0.001 0.000 0.943 116 V CA 1.241 63.542 62.300 0.001 0.000 0.692 116 V CB 0.099 31.923 31.823 0.001 0.000 1.065 116 V HN 0.799 nan 8.190 nan 0.000 0.721 117 T N 1.381 115.935 114.554 0.001 0.000 12.940 117 T HA -0.296 4.054 4.350 0.000 0.000 0.419 117 T C 0.820 175.520 174.700 0.000 0.000 1.444 117 T CA 3.072 65.172 62.100 0.000 0.000 2.373 117 T CB -2.100 66.768 68.868 0.000 0.000 2.821 117 T HN 1.991 nan 8.240 nan 0.000 0.696 118 T N 2.947 117.501 114.554 0.000 0.000 2.794 118 T HA 0.498 4.848 4.350 0.000 0.000 0.296 118 T C -2.999 171.702 174.700 0.000 0.000 0.949 118 T CA -1.515 60.585 62.100 0.000 0.000 1.101 118 T CB 1.181 70.049 68.868 -0.000 0.000 0.905 118 T HN 0.119 nan 8.240 nan 0.000 0.516 119 P HA 0.335 nan 4.420 nan 0.000 0.264 119 P C -0.908 176.392 177.300 0.000 0.000 1.229 119 P CA -0.211 62.889 63.100 0.000 0.000 0.780 119 P CB 0.505 32.205 31.700 0.000 0.000 0.808 120 V N 2.460 122.374 119.914 0.000 0.000 3.078 120 V HA 0.675 4.795 4.120 0.000 0.000 0.311 120 V C 0.250 176.344 176.094 0.000 0.000 1.138 120 V CA -0.714 61.586 62.300 -0.000 0.000 1.007 120 V CB 2.456 34.279 31.823 -0.000 0.000 1.045 120 V HN 0.515 nan 8.190 nan 0.000 0.432 121 T N -0.437 114.116 114.554 -0.000 0.000 2.942 121 T HA 0.870 5.220 4.350 0.000 0.000 0.289 121 T C -0.682 174.018 174.700 -0.000 0.000 1.044 121 T CA -0.676 61.425 62.100 0.000 0.000 1.023 121 T CB 1.821 70.689 68.868 -0.000 0.000 1.123 121 T HN 0.959 nan 8.240 nan 0.000 0.512 122 V N -0.174 119.740 119.914 0.001 0.000 2.769 122 V HA 0.778 4.898 4.120 0.000 0.000 0.312 122 V C -0.254 175.840 176.094 -0.000 0.000 1.061 122 V CA -1.242 61.059 62.300 0.000 0.000 0.931 122 V CB 1.602 33.426 31.823 0.003 0.000 1.010 122 V HN 1.055 nan 8.190 nan 0.000 0.433 123 R N 1.485 121.984 120.500 -0.003 0.000 2.575 123 R HA 0.590 4.930 4.340 0.000 0.000 0.293 123 R C 0.506 176.802 176.300 -0.007 0.000 0.983 123 R CA -0.049 56.049 56.100 -0.004 0.000 0.887 123 R CB 1.729 32.025 30.300 -0.007 0.000 1.184 123 R HN 1.572 nan 8.270 nan 0.000 0.445 124 G N 3.529 112.326 108.800 -0.005 0.000 2.359 124 G HA2 -0.254 3.706 3.960 0.000 0.000 0.298 124 G HA3 -0.254 3.706 3.960 0.000 0.000 0.298 124 G C -0.501 174.396 174.900 -0.005 0.000 1.030 124 G CA 0.404 45.499 45.100 -0.008 0.000 1.149 124 G HN 0.436 nan 8.290 nan 0.000 0.512 125 L N -2.040 119.188 121.223 0.009 0.000 2.669 125 L HA 0.787 5.127 4.340 0.000 0.000 0.255 125 L C 0.349 177.237 176.870 0.030 0.000 1.123 125 L CA -1.457 53.395 54.840 0.020 0.000 0.941 125 L CB 1.760 43.826 42.059 0.012 0.000 1.552 125 L HN 0.271 nan 8.230 nan 0.000 0.394 126 R N -0.693 119.828 120.500 0.036 0.000 2.930 126 R HA 0.906 5.246 4.340 0.000 0.000 0.257 126 R C -1.689 174.625 176.300 0.025 0.000 1.107 126 R CA -0.672 55.449 56.100 0.034 0.000 0.999 126 R CB 2.483 32.811 30.300 0.047 0.000 1.209 126 R HN 0.311 nan 8.270 nan 0.000 0.486 127 V N -0.220 119.706 119.914 0.020 0.000 3.155 127 V HA 0.282 4.402 4.120 0.000 0.000 0.272 127 V C -0.657 175.444 176.094 0.011 0.000 1.639 127 V CA -0.341 61.968 62.300 0.015 0.000 1.006 127 V CB 2.059 33.889 31.823 0.012 0.000 1.244 127 V HN 0.983 nan 8.190 nan 0.000 0.458 128 T N 2.157 116.716 114.554 0.009 0.000 2.667 128 T HA 0.303 4.653 4.350 0.000 0.000 0.305 128 T C 1.139 175.842 174.700 0.006 0.000 1.022 128 T CA 0.647 62.750 62.100 0.006 0.000 0.995 128 T CB 0.696 69.567 68.868 0.005 0.000 1.026 128 T HN 1.018 nan 8.240 nan 0.000 0.527 129 K N 0.039 120.441 120.400 0.004 0.000 2.098 129 K HA 0.142 4.462 4.320 0.000 0.000 0.203 129 K C 2.400 179.002 176.600 0.003 0.000 1.051 129 K CA 0.917 57.206 56.287 0.004 0.000 0.957 129 K CB -0.859 31.643 32.500 0.003 0.000 0.738 129 K HN 0.663 nan 8.250 nan 0.000 0.447 130 G N 0.790 109.592 108.800 0.003 0.000 2.625 130 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 130 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 130 G C 1.347 176.249 174.900 0.003 0.000 1.132 130 G CA 0.689 45.790 45.100 0.002 0.000 0.782 130 G HN 0.445 nan 8.290 nan 0.000 0.538 131 A N 1.402 124.224 122.820 0.003 0.000 1.938 131 A HA 0.198 4.518 4.320 0.000 0.000 0.207 131 A C 2.259 179.846 177.584 0.004 0.000 1.292 131 A CA 0.876 52.916 52.037 0.004 0.000 0.700 131 A CB -0.168 18.835 19.000 0.005 0.000 0.947 131 A HN 0.357 nan 8.150 nan 0.000 0.476 132 R N 0.031 120.534 120.500 0.005 0.000 2.293 132 R HA 0.115 4.455 4.340 0.000 0.000 0.219 132 R C 1.633 177.935 176.300 0.004 0.000 1.091 132 R CA 1.296 57.399 56.100 0.005 0.000 1.004 132 R CB -0.359 29.944 30.300 0.006 0.000 0.865 132 R HN 0.334 nan 8.270 nan 0.000 0.469 133 A N 1.318 124.140 122.820 0.003 0.000 1.901 133 A HA 0.320 4.640 4.320 0.000 0.000 0.210 133 A C 2.391 179.977 177.584 0.002 0.000 1.208 133 A CA 0.612 52.651 52.037 0.003 0.000 0.644 133 A CB -0.395 18.607 19.000 0.002 0.000 0.863 133 A HN 0.400 nan 8.150 nan 0.000 0.454 134 A N -0.164 122.658 122.820 0.002 0.000 1.969 134 A HA -0.007 4.313 4.320 0.000 0.000 0.218 134 A C 2.092 179.678 177.584 0.002 0.000 1.169 134 A CA 1.376 53.414 52.037 0.002 0.000 0.635 134 A CB -0.527 18.474 19.000 0.002 0.000 0.810 134 A HN 0.566 nan 8.150 nan 0.000 0.445 135 I N -0.869 119.703 120.570 0.002 0.000 2.439 135 I HA -0.158 4.012 4.170 0.000 0.000 0.251 135 I C 2.122 178.240 176.117 0.002 0.000 1.139 135 I CA 1.460 62.762 61.300 0.002 0.000 1.438 135 I CB -0.081 37.921 38.000 0.003 0.000 1.085 135 I HN 0.448 nan 8.210 nan 0.000 0.427 136 E N 0.781 120.982 120.200 0.002 0.000 2.418 136 E HA -0.049 4.301 4.350 0.000 0.000 0.197 136 E C 1.498 178.099 176.600 0.002 0.000 1.026 136 E CA 0.515 56.916 56.400 0.002 0.000 0.862 136 E CB 0.055 29.756 29.700 0.002 0.000 0.799 136 E HN 0.554 nan 8.360 nan 0.000 0.518 137 A N 0.504 123.325 122.820 0.002 0.000 2.324 137 A HA 0.384 4.704 4.320 0.000 0.000 0.240 137 A C 0.390 177.975 177.584 0.001 0.000 1.347 137 A CA 0.742 52.780 52.037 0.001 0.000 1.036 137 A CB -0.276 18.725 19.000 0.001 0.000 0.917 137 A HN 0.156 nan 8.150 nan 0.000 0.519 138 A N -1.312 121.509 122.820 0.001 0.000 2.503 138 A HA 0.483 4.803 4.320 0.000 0.000 0.275 138 A C 0.846 178.431 177.584 0.001 0.000 1.339 138 A CA 0.228 52.266 52.037 0.001 0.000 0.984 138 A CB -0.874 18.126 19.000 0.001 0.000 1.382 138 A HN 1.861 nan 8.150 nan 0.000 0.609 139 G N 0.809 109.609 108.800 0.001 0.000 2.451 139 G HA2 0.097 4.057 3.960 0.000 0.000 0.296 139 G HA3 0.097 4.057 3.960 0.000 0.000 0.296 139 G C 0.844 175.745 174.900 0.001 0.000 0.922 139 G CA 1.089 46.190 45.100 0.001 0.000 1.074 139 G HN 1.928 nan 8.290 nan 0.000 0.509 140 G N -0.807 107.994 108.800 0.001 0.000 2.507 140 G HA2 0.543 4.503 3.960 0.000 0.000 0.271 140 G HA3 0.543 4.503 3.960 0.000 0.000 0.271 140 G C -0.121 174.780 174.900 0.002 0.000 1.189 140 G CA -0.231 44.870 45.100 0.002 0.000 0.859 140 G HN 0.459 nan 8.290 nan 0.000 0.542 141 K N 0.912 121.313 120.400 0.002 0.000 2.468 141 K HA 0.403 4.723 4.320 0.000 0.000 0.252 141 K C -1.645 174.957 176.600 0.003 0.000 0.932 141 K CA -0.755 55.533 56.287 0.002 0.000 0.794 141 K CB 2.003 34.504 32.500 0.001 0.000 1.241 141 K HN 0.239 nan 8.250 nan 0.000 0.428 142 I N 5.257 125.829 120.570 0.004 0.000 2.354 142 I HA 0.106 4.276 4.170 0.000 0.000 0.292 142 I C 1.527 177.647 176.117 0.005 0.000 0.989 142 I CA -0.377 60.926 61.300 0.005 0.000 1.188 142 I CB 1.654 39.658 38.000 0.006 0.000 1.342 142 I HN 0.675 nan 8.210 nan 0.000 0.457 143 E N 4.836 125.039 120.200 0.005 0.000 1.977 143 E HA -0.091 4.259 4.350 0.000 0.000 0.201 143 E C 0.283 176.887 176.600 0.007 0.000 0.976 143 E CA 0.436 56.839 56.400 0.004 0.000 0.868 143 E CB -0.307 29.395 29.700 0.003 0.000 0.816 143 E HN 0.524 nan 8.360 nan 0.000 0.522 144 E N 0.000 120.206 120.200 0.010 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 0.013 0.000 0.976 144 E CB 0.000 29.707 29.700 0.012 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440