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 2ezp_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQSRTLLAGI VQQQQQLLDV VKRQQELLRL TVWGTKNLQT RVTAIEKYLK DATA SEQUENCE DQAQLNAWGA AFRQVAHTTV PWPNASLTPK WNNETWQEWE RKVDFLEENI DATA SEQUENCE TALLEEAQIQ QEKNMYELQK LNS 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 1 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 Q N 0.865 120.662 119.800 -0.004 0.000 2.352 2 Q HA -0.005 4.333 4.340 -0.003 0.000 0.260 2 Q C 0.518 176.516 176.000 -0.004 0.000 0.976 2 Q CA -0.251 55.549 55.803 -0.004 0.000 0.881 2 Q CB 0.773 29.508 28.738 -0.005 0.000 1.235 2 Q HN -0.175 8.092 8.270 -0.005 0.000 0.419 3 S N 3.584 119.282 115.700 -0.003 0.000 3.697 3 S HA 0.053 4.521 4.470 -0.004 0.000 0.207 3 S C 0.385 174.983 174.600 -0.004 0.000 1.459 3 S CA -1.181 57.017 58.200 -0.003 0.000 1.122 3 S CB -0.896 62.303 63.200 -0.002 0.000 1.311 3 S HN 0.548 8.857 8.310 -0.003 0.000 0.487 4 R N 2.133 122.630 120.500 -0.006 0.000 2.075 4 R HA -0.286 4.050 4.340 -0.007 0.000 0.232 4 R C 1.656 177.952 176.300 -0.007 0.000 1.126 4 R CA 3.266 59.362 56.100 -0.008 0.000 0.963 4 R CB -0.076 30.218 30.300 -0.011 0.000 0.858 4 R HN -0.386 7.808 8.270 -0.006 0.073 0.435 5 T N -0.391 114.159 114.554 -0.007 0.000 2.720 5 T HA -0.289 4.057 4.350 -0.007 0.000 0.268 5 T C 1.505 176.202 174.700 -0.004 0.000 1.037 5 T CA 3.382 65.479 62.100 -0.006 0.000 1.144 5 T CB -0.298 68.567 68.868 -0.005 0.000 0.864 5 T HN -0.122 8.114 8.240 -0.007 0.000 0.444 6 L N 0.982 122.203 121.223 -0.003 0.000 2.012 6 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 6 L C 1.261 178.131 176.870 -0.001 0.000 1.073 6 L CA 2.913 57.752 54.840 -0.001 0.000 0.748 6 L CB -0.388 41.670 42.059 -0.001 0.000 0.891 6 L HN -0.515 7.713 8.230 -0.003 0.000 0.431 7 L N -2.046 119.176 121.223 -0.001 0.000 2.083 7 L HA -0.513 3.828 4.340 0.002 0.000 0.209 7 L C 1.771 178.642 176.870 0.000 0.000 1.083 7 L CA 3.458 58.298 54.840 0.000 0.000 0.752 7 L CB -0.875 41.184 42.059 -0.000 0.000 0.899 7 L HN -0.487 7.742 8.230 -0.002 0.000 0.433 8 A N -1.348 121.471 122.820 -0.002 0.000 1.908 8 A HA -0.324 3.995 4.320 -0.001 0.000 0.218 8 A C 2.234 179.818 177.584 0.000 0.000 1.181 8 A CA 3.413 55.449 52.037 -0.002 0.000 0.627 8 A CB -1.149 17.848 19.000 -0.005 0.000 0.818 8 A HN 0.316 8.369 8.150 -0.003 0.095 0.445 9 G N -1.470 107.331 108.800 0.000 0.000 2.404 9 G HA2 -0.304 3.846 3.960 0.001 0.000 0.215 9 G HA3 -0.304 3.657 3.960 0.001 0.000 0.215 9 G C 1.237 176.139 174.900 0.003 0.000 1.174 9 G CA 1.730 46.831 45.100 0.001 0.000 0.780 9 G HN -0.396 7.803 8.290 -0.001 0.090 0.537 10 I N 2.648 123.220 120.570 0.003 0.000 2.179 10 I HA -0.560 3.613 4.170 0.004 0.000 0.242 10 I C 1.729 177.849 176.117 0.005 0.000 1.088 10 I CA 3.930 65.232 61.300 0.004 0.000 1.357 10 I CB -0.008 37.994 38.000 0.004 0.000 1.051 10 I HN 0.027 8.178 8.210 0.002 0.061 0.409 11 V N 0.588 120.506 119.914 0.006 0.000 2.343 11 V HA -0.431 3.854 4.120 0.010 -0.159 0.247 11 V C 2.422 178.521 176.094 0.008 0.000 1.051 11 V CA 4.052 66.358 62.300 0.009 0.000 1.036 11 V CB -0.412 31.417 31.823 0.010 0.000 0.654 11 V HN 0.510 8.587 8.190 0.005 0.116 0.451 12 Q N -1.226 118.578 119.800 0.007 0.000 2.124 12 Q HA -0.403 3.942 4.340 0.008 0.000 0.202 12 Q C 2.494 178.498 176.000 0.006 0.000 0.977 12 Q CA 3.240 59.047 55.803 0.006 0.000 0.850 12 Q CB -0.287 28.454 28.738 0.005 0.000 0.901 12 Q HN -0.300 7.973 8.270 0.005 0.000 0.429 13 Q N 0.453 120.256 119.800 0.005 0.000 2.096 13 Q HA -0.327 4.180 4.340 0.005 -0.164 0.204 13 Q C 2.498 178.501 176.000 0.006 0.000 0.982 13 Q CA 2.878 58.684 55.803 0.005 0.000 0.850 13 Q CB -0.536 28.205 28.738 0.005 0.000 0.901 13 Q HN 0.007 8.187 8.270 0.005 0.093 0.422 14 Q N -1.023 118.780 119.800 0.007 0.000 2.084 14 Q HA -0.433 3.911 4.340 0.006 0.000 0.202 14 Q C 2.243 178.247 176.000 0.007 0.000 0.978 14 Q CA 3.179 58.987 55.803 0.007 0.000 0.844 14 Q CB -0.290 28.453 28.738 0.008 0.000 0.898 14 Q HN -0.368 7.906 8.270 0.007 0.000 0.426 15 Q N 0.074 119.879 119.800 0.008 0.000 2.084 15 Q HA -0.414 3.931 4.340 0.008 0.000 0.202 15 Q C 2.401 178.405 176.000 0.006 0.000 0.978 15 Q CA 3.331 59.139 55.803 0.008 0.000 0.844 15 Q CB -0.257 28.486 28.738 0.009 0.000 0.898 15 Q HN -0.489 7.703 8.270 0.008 0.083 0.426 16 Q N -0.593 119.211 119.800 0.006 0.000 2.124 16 Q HA -0.305 4.038 4.340 0.005 0.000 0.202 16 Q C 2.815 178.818 176.000 0.005 0.000 0.977 16 Q CA 3.164 58.970 55.803 0.005 0.000 0.850 16 Q CB -0.009 28.732 28.738 0.005 0.000 0.901 16 Q HN -0.428 7.769 8.270 0.006 0.077 0.429 17 L N -0.878 120.348 121.223 0.006 0.000 2.046 17 L HA -0.355 3.989 4.340 0.006 0.000 0.208 17 L C 2.171 179.044 176.870 0.005 0.000 1.077 17 L CA 2.924 57.767 54.840 0.006 0.000 0.747 17 L CB -0.349 41.714 42.059 0.006 0.000 0.896 17 L HN -0.254 7.900 8.230 0.006 0.079 0.432 18 L N -0.732 120.494 121.223 0.005 0.000 2.046 18 L HA -0.455 3.888 4.340 0.004 0.000 0.208 18 L C 1.457 178.329 176.870 0.004 0.000 1.077 18 L CA 3.339 58.182 54.840 0.005 0.000 0.747 18 L CB -0.610 41.452 42.059 0.005 0.000 0.896 18 L HN -0.032 8.126 8.230 0.006 0.075 0.432 19 D N -0.966 119.437 120.400 0.004 0.000 2.104 19 D HA -0.303 4.339 4.640 0.003 0.000 0.194 19 D C 2.440 178.743 176.300 0.004 0.000 0.994 19 D CA 3.435 57.437 54.000 0.004 0.000 0.830 19 D CB -0.289 40.514 40.800 0.004 0.000 0.959 19 D HN -0.441 7.932 8.370 0.005 0.000 0.452 20 V N 0.501 120.418 119.914 0.005 0.000 2.392 20 V HA -0.443 3.681 4.120 0.007 0.000 0.249 20 V C 2.225 178.323 176.094 0.007 0.000 1.059 20 V CA 4.070 66.374 62.300 0.006 0.000 1.051 20 V CB -0.238 31.590 31.823 0.007 0.000 0.658 20 V HN -0.453 7.741 8.190 0.005 0.000 0.455 21 V N 0.633 120.551 119.914 0.006 0.000 2.343 21 V HA -0.460 3.825 4.120 0.007 -0.161 0.247 21 V C 2.007 178.104 176.094 0.005 0.000 1.051 21 V CA 4.317 66.621 62.300 0.006 0.000 1.036 21 V CB -0.585 31.241 31.823 0.005 0.000 0.654 21 V HN -0.221 7.891 8.190 0.006 0.082 0.451 22 K N -0.605 119.797 120.400 0.004 0.000 2.097 22 K HA -0.370 3.951 4.320 0.001 0.000 0.206 22 K C 2.206 178.808 176.600 0.003 0.000 1.049 22 K CA 3.360 59.648 56.287 0.002 0.000 0.933 22 K CB -0.254 32.246 32.500 0.000 0.000 0.717 22 K HN -0.302 7.861 8.250 0.003 0.088 0.442 23 R N -1.986 118.517 120.500 0.005 0.000 2.081 23 R HA -0.279 4.064 4.340 0.005 0.000 0.235 23 R C 2.841 179.148 176.300 0.011 0.000 1.131 23 R CA 2.767 58.871 56.100 0.007 0.000 0.960 23 R CB -0.641 29.664 30.300 0.007 0.000 0.856 23 R HN -0.104 8.085 8.270 0.005 0.084 0.436 24 Q N -0.762 119.045 119.800 0.012 0.000 2.124 24 Q HA -0.366 3.986 4.340 0.020 0.000 0.202 24 Q C 2.437 178.447 176.000 0.017 0.000 0.977 24 Q CA 3.264 59.077 55.803 0.016 0.000 0.850 24 Q CB -0.442 28.306 28.738 0.015 0.000 0.901 24 Q HN -0.078 8.112 8.270 0.010 0.086 0.429 25 Q N 0.146 119.953 119.800 0.011 0.000 2.061 25 Q HA -0.350 3.995 4.340 0.009 0.000 0.204 25 Q C 2.353 178.360 176.000 0.012 0.000 0.984 25 Q CA 3.047 58.855 55.803 0.008 0.000 0.846 25 Q CB -0.542 28.197 28.738 0.001 0.000 0.902 25 Q HN -0.426 7.754 8.270 0.008 0.095 0.421 26 E N -0.296 119.910 120.200 0.009 0.000 2.077 26 E HA -0.370 3.984 4.350 0.007 0.000 0.193 26 E C 2.650 179.263 176.600 0.021 0.000 0.989 26 E CA 2.821 59.227 56.400 0.010 0.000 0.800 26 E CB -0.096 29.606 29.700 0.002 0.000 0.746 26 E HN -0.616 7.748 8.360 0.007 0.000 0.452 27 L N 0.300 121.538 121.223 0.025 0.000 2.046 27 L HA -0.290 4.072 4.340 0.037 0.000 0.208 27 L C 1.465 178.368 176.870 0.055 0.000 1.077 27 L CA 2.953 57.816 54.840 0.037 0.000 0.747 27 L CB -0.330 41.749 42.059 0.034 0.000 0.896 27 L HN -0.070 8.172 8.230 0.020 0.000 0.432 28 L N -1.608 119.644 121.223 0.049 0.000 2.046 28 L HA -0.414 3.970 4.340 0.074 0.000 0.208 28 L C 2.883 179.802 176.870 0.083 0.000 1.077 28 L CA 3.163 58.041 54.840 0.063 0.000 0.747 28 L CB -0.625 41.460 42.059 0.043 0.000 0.896 28 L HN 0.308 8.373 8.230 0.037 0.187 0.432 29 R N -1.025 119.515 120.500 0.067 0.000 2.081 29 R HA -0.354 4.042 4.340 0.092 0.000 0.235 29 R C 2.499 178.882 176.300 0.138 0.000 1.131 29 R CA 3.513 59.664 56.100 0.086 0.000 0.960 29 R CB -0.317 30.012 30.300 0.048 0.000 0.856 29 R HN -0.480 7.728 8.270 0.047 0.090 0.436 30 L N -2.303 118.990 121.223 0.115 0.000 2.046 30 L HA -0.319 4.120 4.340 0.165 0.000 0.208 30 L C 1.946 178.958 176.870 0.237 0.000 1.077 30 L CA 2.945 57.879 54.840 0.158 0.000 0.747 30 L CB -0.543 41.573 42.059 0.095 0.000 0.896 30 L HN -0.436 7.754 8.230 0.080 0.089 0.432 31 T N -0.876 113.785 114.554 0.179 0.000 2.821 31 T HA -0.355 4.099 4.350 0.173 0.000 0.267 31 T C 1.915 176.742 174.700 0.211 0.000 1.046 31 T CA 3.539 65.745 62.100 0.176 0.000 1.139 31 T CB -0.584 68.364 68.868 0.134 0.000 0.871 31 T HN -0.354 7.889 8.240 0.139 0.081 0.454 32 V N 2.716 122.770 119.914 0.232 0.000 2.343 32 V HA -0.292 4.021 4.120 0.321 0.000 0.247 32 V C 1.343 177.617 176.094 0.299 0.000 1.051 32 V CA 4.810 67.282 62.300 0.287 0.000 1.036 32 V CB -0.819 31.158 31.823 0.256 0.000 0.654 32 V HN -0.225 8.010 8.190 0.201 0.076 0.451 33 W N 0.237 121.611 121.300 0.124 0.000 2.338 33 W HA -0.354 4.375 4.660 0.115 0.000 0.304 33 W C 1.683 178.256 176.519 0.090 0.000 1.212 33 W CA 4.456 61.862 57.345 0.101 0.000 1.264 33 W CB -0.244 29.257 29.460 0.067 0.000 1.142 33 W HN -0.109 8.318 8.180 0.419 0.005 0.512 34 G N -2.505 106.351 108.800 0.094 0.000 2.446 34 G HA2 -0.512 3.206 3.960 -0.402 0.000 0.217 34 G HA3 -0.512 3.462 3.960 0.023 0.000 0.217 34 G C 1.100 175.889 174.900 -0.185 0.000 1.168 34 G CA 2.509 47.527 45.100 -0.137 0.000 0.771 34 G HN -0.352 8.048 8.290 0.316 0.080 0.551 35 T N 4.097 118.629 114.554 -0.036 0.000 2.708 35 T HA -0.407 3.909 4.350 -0.057 0.000 0.266 35 T C 2.178 176.816 174.700 -0.103 0.000 1.037 35 T CA 4.742 66.827 62.100 -0.025 0.000 1.146 35 T CB -0.473 68.460 68.868 0.109 0.000 0.865 35 T HN -0.607 7.670 8.240 0.061 0.000 0.435 36 K N 0.941 121.300 120.400 -0.067 0.000 2.097 36 K HA -0.330 3.936 4.320 -0.090 0.000 0.206 36 K C 2.365 178.780 176.600 -0.308 0.000 1.049 36 K CA 3.482 59.698 56.287 -0.117 0.000 0.933 36 K CB -0.353 32.149 32.500 0.003 0.000 0.717 36 K HN -0.245 8.018 8.250 0.021 0.000 0.442 37 N N -0.012 118.347 118.700 -0.567 0.000 2.104 37 N HA -0.267 4.139 4.740 -0.556 0.000 0.190 37 N C 2.419 177.707 175.510 -0.370 0.000 1.024 37 N CA 3.262 55.917 53.050 -0.658 0.000 0.853 37 N CB 0.157 37.922 38.487 -1.203 0.000 1.008 37 N HN 0.237 8.019 8.380 -0.673 0.194 0.424 38 L N -0.029 121.012 121.223 -0.303 0.000 2.046 38 L HA -0.421 3.811 4.340 -0.179 0.000 0.208 38 L C 1.713 178.466 176.870 -0.194 0.000 1.077 38 L CA 3.201 57.919 54.840 -0.204 0.000 0.747 38 L CB -0.469 41.492 42.059 -0.163 0.000 0.896 38 L HN 0.208 8.166 8.230 -0.318 0.081 0.432 39 Q N -0.778 118.883 119.800 -0.232 0.000 2.084 39 Q HA -0.384 3.811 4.340 -0.240 0.000 0.202 39 Q C 2.154 178.042 176.000 -0.187 0.000 0.978 39 Q CA 3.761 59.417 55.803 -0.245 0.000 0.844 39 Q CB -0.116 28.423 28.738 -0.331 0.000 0.898 39 Q HN -0.412 7.619 8.270 -0.251 0.089 0.426 40 T N -0.325 114.125 114.554 -0.173 0.000 2.746 40 T HA -0.321 3.963 4.350 -0.110 0.000 0.267 40 T C 2.145 176.791 174.700 -0.090 0.000 1.039 40 T CA 3.622 65.650 62.100 -0.120 0.000 1.142 40 T CB -0.597 68.206 68.868 -0.107 0.000 0.866 40 T HN -0.468 7.559 8.240 -0.204 0.091 0.444 41 R N 0.989 121.432 120.500 -0.096 0.000 2.096 41 R HA -0.294 4.030 4.340 -0.026 0.000 0.235 41 R C 2.437 178.711 176.300 -0.043 0.000 1.127 41 R CA 3.254 59.321 56.100 -0.055 0.000 0.968 41 R CB -0.245 30.017 30.300 -0.064 0.000 0.861 41 R HN -0.649 7.543 8.270 -0.130 0.000 0.440 42 V N -0.391 119.478 119.914 -0.076 0.000 2.343 42 V HA -0.423 3.670 4.120 -0.045 0.000 0.247 42 V C 1.734 177.792 176.094 -0.060 0.000 1.051 42 V CA 4.400 66.659 62.300 -0.069 0.000 1.036 42 V CB -0.437 31.320 31.823 -0.109 0.000 0.654 42 V HN 0.123 8.166 8.190 -0.106 0.084 0.451 43 T N -0.513 113.992 114.554 -0.082 0.000 2.720 43 T HA -0.392 4.072 4.350 -0.091 -0.168 0.268 43 T C 1.634 176.301 174.700 -0.056 0.000 1.037 43 T CA 3.778 65.829 62.100 -0.082 0.000 1.144 43 T CB -0.867 67.944 68.868 -0.096 0.000 0.864 43 T HN 0.075 8.178 8.240 -0.101 0.076 0.444 44 A N 1.099 123.906 122.820 -0.021 0.000 1.902 44 A HA -0.275 4.009 4.320 -0.059 0.000 0.217 44 A C 1.979 179.632 177.584 0.115 0.000 1.181 44 A CA 2.884 54.936 52.037 0.025 0.000 0.623 44 A CB -0.897 18.170 19.000 0.112 0.000 0.818 44 A HN -0.541 7.588 8.150 -0.024 0.006 0.443 45 I N -1.840 118.812 120.570 0.137 0.000 2.286 45 I HA -0.643 3.737 4.170 0.349 0.000 0.248 45 I C 1.928 178.105 176.117 0.101 0.000 1.115 45 I CA 4.211 65.618 61.300 0.179 0.000 1.392 45 I CB -0.240 37.806 38.000 0.077 0.000 1.065 45 I HN -0.364 7.818 8.210 0.074 0.072 0.418 46 E N -0.217 119.990 120.200 0.012 0.000 2.085 46 E HA -0.445 3.900 4.350 -0.009 0.000 0.194 46 E C 2.514 179.081 176.600 -0.055 0.000 0.994 46 E CA 3.635 60.020 56.400 -0.025 0.000 0.801 46 E CB -0.543 29.122 29.700 -0.059 0.000 0.743 46 E HN -0.060 8.199 8.360 -0.004 0.098 0.453 47 K N -1.000 119.325 120.400 -0.126 0.000 2.057 47 K HA -0.290 3.932 4.320 -0.164 0.000 0.207 47 K C 2.640 179.099 176.600 -0.235 0.000 1.049 47 K CA 3.353 59.502 56.287 -0.230 0.000 0.931 47 K CB -0.071 32.200 32.500 -0.382 0.000 0.714 47 K HN -0.635 7.452 8.250 -0.123 0.089 0.440 48 Y N -0.892 119.401 120.300 -0.011 0.000 2.263 48 Y HA -0.189 4.515 4.550 0.005 -0.150 0.292 48 Y C 2.626 178.530 175.900 0.006 0.000 1.130 48 Y CA 2.546 60.646 58.100 -0.000 0.000 1.179 48 Y CB -0.306 38.153 38.460 -0.002 0.000 0.998 48 Y HN -0.598 7.522 8.280 -0.138 0.078 0.532 49 L N -1.348 119.959 121.223 0.139 0.000 2.042 49 L HA -0.545 3.857 4.340 0.102 0.000 0.210 49 L C 1.749 178.653 176.870 0.056 0.000 1.076 49 L CA 3.346 58.238 54.840 0.086 0.000 0.749 49 L CB -0.459 41.632 42.059 0.052 0.000 0.893 49 L HN 0.723 8.844 8.230 0.128 0.186 0.432 50 K N -0.704 119.707 120.400 0.018 0.000 2.057 50 K HA -0.447 3.870 4.320 -0.006 0.000 0.207 50 K C 1.952 178.571 176.600 0.032 0.000 1.049 50 K CA 3.674 59.961 56.287 0.000 0.000 0.931 50 K CB -0.348 32.130 32.500 -0.037 0.000 0.714 50 K HN -0.330 7.915 8.250 -0.000 0.005 0.440 51 D N -1.021 119.409 120.400 0.049 0.000 2.144 51 D HA -0.229 4.451 4.640 0.067 0.000 0.199 51 D C 2.837 179.201 176.300 0.107 0.000 0.984 51 D CA 3.146 57.196 54.000 0.084 0.000 0.834 51 D CB -0.536 40.336 40.800 0.120 0.000 0.955 51 D HN -0.622 7.680 8.370 0.040 0.092 0.465 52 Q N -1.342 118.524 119.800 0.111 0.000 2.135 52 Q HA -0.285 4.129 4.340 0.124 0.000 0.204 52 Q C 1.353 177.420 176.000 0.111 0.000 0.981 52 Q CA 2.539 58.410 55.803 0.114 0.000 0.856 52 Q CB -0.652 28.149 28.738 0.104 0.000 0.902 52 Q HN -0.427 7.813 8.270 0.112 0.097 0.425 53 A N -3.137 119.745 122.820 0.103 0.000 1.940 53 A HA -0.276 4.132 4.320 0.147 0.000 0.219 53 A C 1.853 179.491 177.584 0.091 0.000 1.176 53 A CA 2.448 54.555 52.037 0.117 0.000 0.631 53 A CB -0.309 18.752 19.000 0.102 0.000 0.814 53 A HN -0.725 7.390 8.150 0.089 0.088 0.446 54 Q N -1.017 118.828 119.800 0.074 0.000 2.124 54 Q HA -0.284 4.071 4.340 0.024 0.000 0.202 54 Q C 0.733 176.763 176.000 0.050 0.000 0.977 54 Q CA 1.888 57.721 55.803 0.050 0.000 0.850 54 Q CB 0.404 29.180 28.738 0.063 0.000 0.901 54 Q HN -0.781 7.432 8.270 0.075 0.101 0.429 55 L N -1.606 119.689 121.223 0.120 0.000 2.500 55 L HA -0.280 4.207 4.340 0.245 0.000 0.272 55 L C -0.818 176.102 176.870 0.083 0.000 1.149 55 L CA 1.090 56.039 54.840 0.181 0.000 0.897 55 L CB -0.895 41.308 42.059 0.241 0.000 1.178 55 L HN -0.549 7.656 8.230 0.130 0.103 0.473 56 N N 4.205 122.892 118.700 -0.023 0.000 3.013 56 N HA 0.063 4.813 4.740 0.017 0.000 0.250 56 N C -0.931 174.554 175.510 -0.042 0.000 0.997 56 N CA 0.203 53.231 53.050 -0.036 0.000 1.052 56 N CB 2.085 40.523 38.487 -0.082 0.000 1.663 56 N HN 0.032 8.323 8.380 -0.149 0.000 0.641 57 A N 0.887 123.603 122.820 -0.172 0.000 2.485 57 A HA 0.304 4.655 4.320 0.053 0.000 0.285 57 A C -1.591 175.862 177.584 -0.218 0.000 1.045 57 A CA 0.356 52.344 52.037 -0.083 0.000 0.792 57 A CB 1.117 20.090 19.000 -0.045 0.000 1.307 57 A HN -0.040 7.906 8.150 -0.340 0.000 0.406 58 W N 2.235 123.529 121.300 -0.010 0.000 2.361 58 W HA 0.069 4.664 4.660 -0.108 0.000 0.309 58 W C 1.112 177.625 176.519 -0.010 0.000 1.122 58 W CA -0.071 57.248 57.345 -0.044 0.000 1.208 58 W CB 0.798 30.243 29.460 -0.025 0.000 1.246 58 W HN 0.128 8.509 8.180 0.335 0.000 0.490 59 G N 1.315 110.175 108.800 0.099 0.000 2.203 59 G HA2 -0.414 3.355 3.960 -0.317 0.000 0.263 59 G HA3 -0.414 3.668 3.960 0.203 0.000 0.263 59 G C -0.014 174.916 174.900 0.050 0.000 1.012 59 G CA 0.194 45.283 45.100 -0.019 0.000 0.749 59 G HN 0.355 8.624 8.290 -0.034 0.000 0.512 60 A N -1.372 121.483 122.820 0.057 0.000 2.268 60 A HA -0.165 4.252 4.320 0.161 0.000 0.221 60 A C -0.932 176.683 177.584 0.052 0.000 1.287 60 A CA 0.737 52.828 52.037 0.090 0.000 0.902 60 A CB 0.277 19.307 19.000 0.051 0.000 0.877 60 A HN -0.039 8.087 8.150 0.026 0.040 0.487 61 A N -2.615 120.174 122.820 -0.052 0.000 2.550 61 A HA 0.175 4.511 4.320 0.027 0.000 0.282 61 A C -1.857 175.571 177.584 -0.261 0.000 1.071 61 A CA -0.028 51.963 52.037 -0.076 0.000 0.838 61 A CB 0.993 19.936 19.000 -0.095 0.000 1.361 61 A HN -0.599 7.281 8.150 -0.198 0.151 0.408 62 F N 0.281 120.255 119.950 0.040 0.000 2.724 62 F HA 0.183 4.738 4.527 0.046 0.000 0.310 62 F C -0.099 175.711 175.800 0.017 0.000 1.107 62 F CA 0.661 58.683 58.000 0.037 0.000 1.218 62 F CB 1.461 40.486 39.000 0.041 0.000 1.042 62 F HN 0.107 8.553 8.300 0.244 0.000 0.540 63 R N -1.551 119.021 120.500 0.120 0.000 2.592 63 R HA 0.089 4.474 4.340 0.075 0.000 0.439 63 R C -1.698 174.611 176.300 0.014 0.000 0.995 63 R CA 0.157 56.300 56.100 0.071 0.000 1.141 63 R CB 0.282 30.628 30.300 0.076 0.000 1.495 63 R HN -0.279 7.972 8.270 0.079 0.066 0.579 64 Q N -1.454 118.330 119.800 -0.025 0.000 2.418 64 Q HA 0.216 4.529 4.340 -0.046 0.000 0.282 64 Q C -0.930 174.995 176.000 -0.125 0.000 1.044 64 Q CA -0.743 55.022 55.803 -0.063 0.000 0.813 64 Q CB 3.330 32.030 28.738 -0.064 0.000 1.428 64 Q HN -0.424 7.765 8.270 -0.035 0.060 0.402 65 V N 1.213 121.050 119.914 -0.128 0.000 2.584 65 V HA 0.086 4.073 4.120 -0.221 0.000 0.319 65 V C -1.043 174.905 176.094 -0.243 0.000 1.363 65 V CA -0.002 62.189 62.300 -0.181 0.000 1.518 65 V CB -1.511 30.244 31.823 -0.113 0.000 1.514 65 V HN 0.456 8.589 8.190 -0.095 0.000 0.553 66 A N 2.607 125.228 122.820 -0.332 0.000 2.606 66 A HA 0.297 4.440 4.320 -0.294 0.000 0.293 66 A C -2.008 175.321 177.584 -0.425 0.000 1.082 66 A CA -0.297 51.553 52.037 -0.312 0.000 0.685 66 A CB 2.249 21.157 19.000 -0.153 0.000 1.284 66 A HN -0.476 7.402 8.150 -0.341 0.067 0.408 67 H N -0.075 118.932 119.070 -0.104 0.000 2.589 67 H HA 0.210 4.675 4.556 -0.151 0.000 0.351 67 H C -0.609 174.639 175.328 -0.133 0.000 1.074 67 H CA -0.584 55.380 56.048 -0.141 0.000 1.203 67 H CB 2.682 32.343 29.762 -0.168 0.000 1.558 67 H HN 0.256 8.465 8.280 -0.119 0.000 0.522 68 T N 3.585 118.138 114.554 -0.001 0.000 2.727 68 T HA 0.044 4.373 4.350 -0.035 0.000 0.298 68 T C -0.466 174.178 174.700 -0.094 0.000 0.942 68 T CA -0.732 61.340 62.100 -0.045 0.000 0.997 68 T CB 0.371 69.214 68.868 -0.042 0.000 0.917 68 T HN 0.126 8.369 8.240 0.006 0.000 0.487 69 T N 8.081 122.587 114.554 -0.079 0.000 2.770 69 T HA 0.145 4.402 4.350 -0.155 0.000 0.283 69 T C -1.466 173.207 174.700 -0.045 0.000 0.988 69 T CA -1.083 60.956 62.100 -0.101 0.000 0.957 69 T CB 0.504 69.314 68.868 -0.097 0.000 0.930 69 T HN 0.179 8.388 8.240 -0.052 0.000 0.443 70 V N 9.504 129.400 119.914 -0.029 0.000 2.315 70 V HA 0.292 4.435 4.120 0.039 0.000 0.265 70 V C -1.853 174.286 176.094 0.075 0.000 1.019 70 V CA -2.979 59.338 62.300 0.028 0.000 0.824 70 V CB 1.976 33.811 31.823 0.020 0.000 1.072 70 V HN 0.424 9.016 8.190 -0.055 -0.435 0.448 71 P HA 0.120 4.665 4.420 0.082 -0.076 0.214 71 P C -1.682 175.697 177.300 0.131 0.000 1.826 71 P CA -1.498 61.650 63.100 0.081 0.000 0.977 71 P CB -1.716 30.003 31.700 0.032 0.000 1.930 72 W N 2.703 124.000 121.300 -0.005 0.000 2.251 72 W HA -0.072 4.587 4.660 -0.002 0.000 0.327 72 W C -1.925 174.598 176.519 0.006 0.000 1.361 72 W CA -0.999 56.346 57.345 -0.000 0.000 1.234 72 W CB -0.628 28.832 29.460 0.000 0.000 1.212 72 W HN -0.558 7.749 8.180 0.316 0.063 0.557 73 P HA -0.093 4.150 4.420 -0.294 0.000 0.267 73 P C -1.923 175.112 177.300 -0.442 0.000 1.175 73 P CA 0.598 63.376 63.100 -0.537 0.000 0.763 73 P CB 0.285 31.559 31.700 -0.710 0.000 0.795 74 N N 0.657 119.232 118.700 -0.208 0.000 2.804 74 N HA -0.042 4.690 4.740 -0.014 0.000 0.250 74 N C -1.070 174.403 175.510 -0.061 0.000 1.024 74 N CA 0.494 53.506 53.050 -0.064 0.000 0.995 74 N CB 1.321 39.820 38.487 0.021 0.000 1.690 74 N HN 0.146 8.421 8.380 -0.176 0.000 0.515 75 A N 0.904 123.688 122.820 -0.060 0.000 2.276 75 A HA 0.154 4.463 4.320 -0.019 0.000 0.300 75 A C -0.889 176.664 177.584 -0.052 0.000 1.235 75 A CA -0.607 51.406 52.037 -0.040 0.000 0.867 75 A CB 0.179 19.158 19.000 -0.035 0.000 1.137 75 A HN -0.134 7.977 8.150 -0.065 0.000 0.527 76 S N 3.032 118.722 115.700 -0.016 0.000 2.405 76 S HA 0.019 4.488 4.470 -0.002 0.000 0.291 76 S C -0.257 174.377 174.600 0.056 0.000 1.137 76 S CA -0.489 57.732 58.200 0.034 0.000 1.061 76 S CB 0.261 63.516 63.200 0.091 0.000 1.001 76 S HN 0.226 8.535 8.310 -0.002 0.000 0.507 77 L N 6.691 127.919 121.223 0.007 0.000 2.349 77 L HA 0.106 4.385 4.340 -0.102 0.000 0.275 77 L C 0.286 177.030 176.870 -0.210 0.000 1.115 77 L CA -0.272 54.516 54.840 -0.087 0.000 0.820 77 L CB 0.376 42.372 42.059 -0.104 0.000 1.135 77 L HN -0.192 8.036 8.230 -0.003 0.000 0.445 78 T N 4.090 118.395 114.554 -0.415 0.000 2.738 78 T HA 0.321 3.474 4.350 -1.995 0.000 0.298 78 T C -0.867 173.374 174.700 -0.766 0.000 0.962 78 T CA -2.749 58.720 62.100 -1.052 0.000 0.972 78 T CB 0.559 68.889 68.868 -0.897 0.000 0.928 78 T HN -0.035 8.023 8.240 -0.302 0.000 0.474 79 P HA 0.164 4.417 4.420 -0.279 0.000 0.215 79 P C -1.177 175.952 177.300 -0.286 0.000 1.144 79 P CA 0.944 63.832 63.100 -0.354 0.000 0.874 79 P CB 1.157 32.736 31.700 -0.202 0.000 0.796 80 K N -3.065 117.168 120.400 -0.278 0.000 2.412 80 K HA 0.063 4.335 4.320 -0.080 0.000 0.201 80 K C 1.886 178.458 176.600 -0.046 0.000 1.275 80 K CA 0.849 57.080 56.287 -0.092 0.000 0.910 80 K CB 0.237 32.758 32.500 0.033 0.000 1.346 80 K HN -0.066 7.975 8.250 -0.348 0.000 0.490 81 W N -1.205 120.110 121.300 0.024 0.000 2.353 81 W HA -0.191 4.491 4.660 0.036 0.000 0.319 81 W C 1.067 177.615 176.519 0.049 0.000 1.207 81 W CA 2.799 60.164 57.345 0.032 0.000 1.291 81 W CB -1.291 28.181 29.460 0.020 0.000 1.159 81 W HN -0.148 8.139 8.180 0.179 0.000 0.478 82 N N 1.757 120.083 118.700 -0.624 0.000 2.250 82 N HA -0.262 4.573 4.740 0.159 0.000 0.181 82 N C 2.255 177.704 175.510 -0.101 0.000 1.017 82 N CA 2.232 55.181 53.050 -0.170 0.000 0.866 82 N CB -0.185 38.157 38.487 -0.242 0.000 0.985 82 N HN -0.602 6.501 8.380 -2.128 0.000 0.429 83 N N 0.822 119.371 118.700 -0.251 0.000 2.069 83 N HA -0.358 4.359 4.740 -0.038 0.000 0.191 83 N C 1.589 177.132 175.510 0.055 0.000 1.031 83 N CA 3.946 56.944 53.050 -0.088 0.000 0.852 83 N CB 0.207 38.595 38.487 -0.164 0.000 1.018 83 N HN -0.100 7.978 8.380 -0.504 0.000 0.423 84 E N -0.420 119.796 120.200 0.027 0.000 2.077 84 E HA -0.283 4.318 4.350 0.077 -0.204 0.193 84 E C 2.256 178.933 176.600 0.129 0.000 0.989 84 E CA 3.080 59.528 56.400 0.079 0.000 0.800 84 E CB -0.057 29.685 29.700 0.070 0.000 0.746 84 E HN -0.025 8.192 8.360 -0.036 0.122 0.452 85 T N -0.153 114.491 114.554 0.149 0.000 2.746 85 T HA -0.309 4.126 4.350 0.140 0.000 0.267 85 T C 1.567 176.399 174.700 0.221 0.000 1.039 85 T CA 3.159 65.362 62.100 0.172 0.000 1.142 85 T CB -0.508 68.472 68.868 0.186 0.000 0.866 85 T HN -0.576 7.742 8.240 0.131 0.000 0.444 86 W N 2.331 123.674 121.300 0.071 0.000 2.358 86 W HA -0.445 4.304 4.660 0.147 0.000 0.303 86 W C 1.225 177.876 176.519 0.219 0.000 1.208 86 W CA 3.460 60.880 57.345 0.126 0.000 1.274 86 W CB 0.249 29.730 29.460 0.035 0.000 1.138 86 W HN 0.129 8.445 8.180 0.355 0.076 0.515 87 Q N -1.592 118.369 119.800 0.268 0.000 2.096 87 Q HA -0.472 3.976 4.340 0.179 0.000 0.204 87 Q C 2.373 178.419 176.000 0.077 0.000 0.982 87 Q CA 3.469 59.367 55.803 0.158 0.000 0.850 87 Q CB -0.214 28.601 28.738 0.129 0.000 0.901 87 Q HN -0.323 8.033 8.270 0.285 0.086 0.422 88 E N 0.337 120.591 120.200 0.090 0.000 2.077 88 E HA -0.364 4.026 4.350 0.067 0.000 0.193 88 E C 1.767 178.386 176.600 0.032 0.000 0.989 88 E CA 2.924 59.365 56.400 0.069 0.000 0.800 88 E CB -0.148 29.602 29.700 0.083 0.000 0.746 88 E HN -0.628 7.718 8.360 0.119 0.085 0.452 89 W N 0.218 121.390 121.300 -0.215 0.000 2.335 89 W HA -0.430 4.093 4.660 -0.229 0.000 0.311 89 W C 1.692 178.020 176.519 -0.319 0.000 1.213 89 W CA 4.114 61.252 57.345 -0.344 0.000 1.274 89 W CB 0.116 29.161 29.460 -0.691 0.000 1.148 89 W HN -0.302 7.858 8.180 0.116 0.090 0.498 90 E N -1.146 118.827 120.200 -0.378 0.000 2.085 90 E HA -0.518 3.250 4.350 -0.969 0.000 0.194 90 E C 2.419 178.795 176.600 -0.373 0.000 0.994 90 E CA 3.488 59.583 56.400 -0.510 0.000 0.801 90 E CB -0.281 29.336 29.700 -0.138 0.000 0.743 90 E HN -0.141 8.143 8.360 -0.128 0.000 0.453 91 R N -1.701 118.683 120.500 -0.193 0.000 2.081 91 R HA -0.357 3.842 4.340 -0.234 0.000 0.235 91 R C 2.538 178.814 176.300 -0.041 0.000 1.131 91 R CA 3.387 59.412 56.100 -0.125 0.000 0.960 91 R CB -0.130 30.203 30.300 0.055 0.000 0.856 91 R HN 0.002 8.199 8.270 -0.121 0.000 0.436 92 K N -0.459 119.917 120.400 -0.041 0.000 2.057 92 K HA -0.314 4.161 4.320 0.259 0.000 0.207 92 K C 2.468 179.002 176.600 -0.110 0.000 1.049 92 K CA 3.400 59.698 56.287 0.018 0.000 0.931 92 K CB -0.261 32.188 32.500 -0.086 0.000 0.714 92 K HN -0.263 7.920 8.250 -0.112 0.000 0.440 93 V N -0.057 119.644 119.914 -0.355 0.000 2.343 93 V HA -0.521 3.434 4.120 -0.274 0.000 0.247 93 V C 1.655 177.605 176.094 -0.241 0.000 1.051 93 V CA 4.495 66.581 62.300 -0.356 0.000 1.036 93 V CB -0.542 30.928 31.823 -0.590 0.000 0.654 93 V HN -0.484 7.389 8.190 -0.528 0.000 0.451 94 D N 0.711 120.939 120.400 -0.286 0.000 2.097 94 D HA -0.256 4.235 4.640 -0.248 0.000 0.195 94 D C 2.229 178.356 176.300 -0.288 0.000 0.989 94 D CA 3.089 56.899 54.000 -0.318 0.000 0.827 94 D CB -0.218 40.312 40.800 -0.450 0.000 0.966 94 D HN -0.352 7.735 8.370 -0.326 0.087 0.456 95 F N -0.801 119.083 119.950 -0.110 0.000 2.102 95 F HA -0.327 4.161 4.527 -0.066 0.000 0.298 95 F C 2.579 178.333 175.800 -0.077 0.000 1.105 95 F CA 3.775 61.727 58.000 -0.081 0.000 1.239 95 F CB -0.240 38.714 39.000 -0.075 0.000 0.991 95 F HN -0.292 7.860 8.300 -0.246 0.000 0.474 96 L N -2.424 118.855 121.223 0.094 0.000 2.056 96 L HA -0.479 3.886 4.340 0.042 0.000 0.207 96 L C 1.924 178.788 176.870 -0.012 0.000 1.078 96 L CA 3.129 57.983 54.840 0.025 0.000 0.749 96 L CB -0.604 41.447 42.059 -0.014 0.000 0.901 96 L HN 0.056 8.337 8.230 0.085 0.000 0.433 97 E N -0.048 120.122 120.200 -0.050 0.000 2.051 97 E HA -0.471 3.852 4.350 -0.046 0.000 0.192 97 E C 1.936 178.511 176.600 -0.042 0.000 0.991 97 E CA 3.650 60.016 56.400 -0.058 0.000 0.799 97 E CB -0.209 29.436 29.700 -0.092 0.000 0.748 97 E HN 0.480 8.611 8.360 -0.075 0.183 0.449 98 E N 0.027 120.198 120.200 -0.047 0.000 2.051 98 E HA -0.405 3.922 4.350 -0.039 0.000 0.192 98 E C 2.394 178.992 176.600 -0.003 0.000 0.991 98 E CA 2.917 59.299 56.400 -0.031 0.000 0.799 98 E CB -0.097 29.582 29.700 -0.035 0.000 0.748 98 E HN 0.091 8.411 8.360 -0.068 0.000 0.449 99 N N -0.070 118.640 118.700 0.017 0.000 2.104 99 N HA -0.270 4.482 4.740 0.019 0.000 0.190 99 N C 2.218 177.730 175.510 0.004 0.000 1.024 99 N CA 3.328 56.389 53.050 0.018 0.000 0.853 99 N CB 0.153 38.656 38.487 0.027 0.000 1.008 99 N HN -0.473 7.925 8.380 0.029 0.000 0.424 100 I N -0.204 120.365 120.570 -0.002 0.000 2.163 100 I HA -0.494 3.675 4.170 -0.002 0.000 0.243 100 I C 1.770 177.882 176.117 -0.007 0.000 1.085 100 I CA 4.155 65.451 61.300 -0.005 0.000 1.347 100 I CB -0.166 37.828 38.000 -0.009 0.000 1.044 100 I HN 0.378 8.586 8.210 -0.003 0.000 0.408 101 T N -0.127 114.420 114.554 -0.011 0.000 2.746 101 T HA -0.399 3.944 4.350 -0.011 0.000 0.267 101 T C 1.718 176.412 174.700 -0.009 0.000 1.039 101 T CA 4.218 66.311 62.100 -0.012 0.000 1.142 101 T CB -0.577 68.280 68.868 -0.018 0.000 0.866 101 T HN -0.092 8.139 8.240 -0.015 0.000 0.444 102 A N 2.047 124.864 122.820 -0.006 0.000 1.877 102 A HA -0.269 4.048 4.320 -0.005 0.000 0.216 102 A C 2.060 179.642 177.584 -0.003 0.000 1.186 102 A CA 3.102 55.136 52.037 -0.004 0.000 0.620 102 A CB -0.898 18.102 19.000 0.001 0.000 0.822 102 A HN 0.028 8.103 8.150 -0.005 0.072 0.443 103 L N -1.796 119.426 121.223 -0.002 0.000 2.046 103 L HA -0.372 3.967 4.340 -0.001 0.000 0.208 103 L C 2.793 179.662 176.870 -0.002 0.000 1.077 103 L CA 2.954 57.793 54.840 -0.001 0.000 0.747 103 L CB -0.329 41.730 42.059 -0.000 0.000 0.896 103 L HN -0.063 8.167 8.230 -0.001 0.000 0.432 104 L N -1.693 119.528 121.223 -0.003 0.000 2.046 104 L HA -0.524 3.815 4.340 -0.002 0.000 0.208 104 L C 2.253 179.121 176.870 -0.004 0.000 1.077 104 L CA 3.387 58.225 54.840 -0.003 0.000 0.747 104 L CB -0.708 41.349 42.059 -0.004 0.000 0.896 104 L HN 0.100 8.328 8.230 -0.004 0.000 0.432 105 E N 0.060 120.256 120.200 -0.005 0.000 2.058 105 E HA -0.372 4.138 4.350 -0.007 -0.164 0.194 105 E C 2.234 178.831 176.600 -0.006 0.000 0.997 105 E CA 2.837 59.233 56.400 -0.007 0.000 0.801 105 E CB -0.475 29.220 29.700 -0.008 0.000 0.746 105 E HN 0.004 8.360 8.360 -0.006 0.000 0.450 106 E N -0.493 119.704 120.200 -0.005 0.000 2.077 106 E HA -0.330 4.016 4.350 -0.007 0.000 0.193 106 E C 2.167 178.765 176.600 -0.003 0.000 0.989 106 E CA 2.847 59.244 56.400 -0.005 0.000 0.800 106 E CB -0.037 29.661 29.700 -0.004 0.000 0.746 106 E HN -0.275 8.083 8.360 -0.005 0.000 0.452 107 A N -0.275 122.544 122.820 -0.001 0.000 1.902 107 A HA -0.359 3.963 4.320 0.002 0.000 0.217 107 A C 2.304 179.889 177.584 0.002 0.000 1.181 107 A CA 3.304 55.342 52.037 0.001 0.000 0.623 107 A CB -0.672 18.329 19.000 0.002 0.000 0.818 107 A HN 0.587 8.552 8.150 -0.002 0.185 0.443 108 Q N -0.918 118.882 119.800 -0.000 0.000 2.061 108 Q HA -0.398 3.944 4.340 0.003 0.000 0.204 108 Q C 2.709 178.709 176.000 -0.001 0.000 0.984 108 Q CA 3.587 59.390 55.803 0.001 0.000 0.846 108 Q CB 0.047 28.784 28.738 -0.002 0.000 0.902 108 Q HN 0.000 8.270 8.270 -0.001 0.000 0.421 109 I N -0.249 120.317 120.570 -0.005 0.000 2.163 109 I HA -0.588 3.574 4.170 -0.014 0.000 0.243 109 I C 1.743 177.856 176.117 -0.007 0.000 1.085 109 I CA 4.568 65.861 61.300 -0.011 0.000 1.347 109 I CB -0.170 37.821 38.000 -0.016 0.000 1.044 109 I HN -0.075 8.132 8.210 -0.006 0.000 0.408 110 Q N -0.431 119.368 119.800 -0.002 0.000 2.124 110 Q HA -0.494 3.847 4.340 0.002 0.000 0.202 110 Q C 2.119 178.127 176.000 0.013 0.000 0.977 110 Q CA 3.517 59.322 55.803 0.004 0.000 0.850 110 Q CB 0.016 28.756 28.738 0.004 0.000 0.901 110 Q HN 0.279 8.547 8.270 -0.003 0.000 0.429 111 Q N 0.532 120.339 119.800 0.012 0.000 2.050 111 Q HA -0.369 3.983 4.340 0.019 0.000 0.202 111 Q C 2.469 178.486 176.000 0.029 0.000 0.980 111 Q CA 3.239 59.053 55.803 0.018 0.000 0.840 111 Q CB -0.388 28.358 28.738 0.014 0.000 0.898 111 Q HN 0.668 8.822 8.270 0.008 0.121 0.424 112 E N -1.421 118.795 120.200 0.027 0.000 2.072 112 E HA -0.298 4.084 4.350 0.052 0.000 0.191 112 E C 2.603 179.247 176.600 0.073 0.000 0.985 112 E CA 2.776 59.202 56.400 0.044 0.000 0.801 112 E CB -0.499 29.216 29.700 0.024 0.000 0.750 112 E HN -0.139 8.231 8.360 0.016 0.000 0.452 113 K N -0.521 119.906 120.400 0.044 0.000 2.057 113 K HA -0.300 4.057 4.320 0.063 0.000 0.207 113 K C 2.538 179.205 176.600 0.113 0.000 1.049 113 K CA 2.762 59.086 56.287 0.062 0.000 0.931 113 K CB -0.560 31.947 32.500 0.012 0.000 0.714 113 K HN -0.105 8.157 8.250 0.020 0.000 0.440 114 N N 0.163 118.906 118.700 0.072 0.000 2.120 114 N HA -0.237 4.540 4.740 0.062 0.000 0.188 114 N C 2.214 177.765 175.510 0.069 0.000 1.024 114 N CA 2.769 55.856 53.050 0.062 0.000 0.852 114 N CB -0.378 38.132 38.487 0.037 0.000 1.003 114 N HN 0.036 8.446 8.380 0.051 0.000 0.424 115 M N 0.991 120.634 119.600 0.072 0.000 2.132 115 M HA -0.378 4.121 4.480 0.031 0.000 0.263 115 M C 1.430 177.773 176.300 0.072 0.000 1.065 115 M CA 4.026 59.360 55.300 0.057 0.000 1.122 115 M CB 0.135 32.767 32.600 0.053 0.000 1.365 115 M HN -0.485 7.848 8.290 0.070 0.000 0.411 116 Y N -0.090 120.210 120.300 -0.001 0.000 2.128 116 Y HA -0.602 3.947 4.550 -0.001 0.000 0.284 116 Y C 1.679 177.579 175.900 -0.001 0.000 1.154 116 Y CA 4.391 62.490 58.100 -0.001 0.000 1.149 116 Y CB 0.059 38.519 38.460 -0.001 0.000 0.976 116 Y HN 0.373 8.614 8.280 0.231 0.177 0.505 117 E N -1.467 118.834 120.200 0.168 0.000 2.110 117 E HA -0.478 3.910 4.350 0.063 0.000 0.193 117 E C 2.357 178.934 176.600 -0.039 0.000 0.988 117 E CA 2.989 59.428 56.400 0.065 0.000 0.804 117 E CB -0.233 29.527 29.700 0.099 0.000 0.745 117 E HN -0.053 8.460 8.360 0.255 0.000 0.458 118 L N -0.504 120.704 121.223 -0.024 0.000 2.046 118 L HA -0.376 3.948 4.340 -0.027 0.000 0.208 118 L C 1.641 178.464 176.870 -0.079 0.000 1.077 118 L CA 3.136 57.953 54.840 -0.037 0.000 0.747 118 L CB -0.237 41.812 42.059 -0.017 0.000 0.896 118 L HN -0.324 7.832 8.230 0.011 0.080 0.432 119 Q N -1.325 118.397 119.800 -0.130 0.000 2.084 119 Q HA -0.349 3.927 4.340 -0.106 0.000 0.202 119 Q C 2.136 178.027 176.000 -0.181 0.000 0.978 119 Q CA 2.806 58.513 55.803 -0.160 0.000 0.844 119 Q CB -0.134 28.471 28.738 -0.222 0.000 0.898 119 Q HN -0.303 7.804 8.270 -0.133 0.083 0.426 120 K N -2.115 118.137 120.400 -0.246 0.000 2.103 120 K HA -0.221 3.988 4.320 -0.185 0.000 0.207 120 K C 2.739 179.281 176.600 -0.097 0.000 1.048 120 K CA 2.158 58.334 56.287 -0.185 0.000 0.930 120 K CB -0.083 32.309 32.500 -0.180 0.000 0.716 120 K HN -0.536 7.523 8.250 -0.318 0.000 0.444 121 L N -1.688 119.489 121.223 -0.076 0.000 2.012 121 L HA -0.304 4.014 4.340 -0.036 0.000 0.210 121 L C 0.766 177.610 176.870 -0.044 0.000 1.073 121 L CA 2.505 57.318 54.840 -0.045 0.000 0.748 121 L CB 0.204 42.243 42.059 -0.033 0.000 0.891 121 L HN -0.474 7.608 8.230 -0.086 0.096 0.431 122 N N -4.258 114.411 118.700 -0.051 0.000 2.757 122 N HA 0.046 4.764 4.740 -0.036 0.000 0.296 122 N C -1.400 174.078 175.510 -0.053 0.000 1.874 122 N CA -0.844 52.180 53.050 -0.043 0.000 0.885 122 N CB 0.167 38.634 38.487 -0.033 0.000 1.242 122 N HN -0.731 7.612 8.380 -0.062 0.000 0.488 123 S N 0.000 115.662 115.700 -0.064 0.000 2.498 123 S HA 0.000 4.395 4.470 -0.073 0.031 0.327 123 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 123 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 123 S HN 0.000 8.272 8.310 -0.063 0.000 0.517