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_A 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 0.865 120.663 119.800 -0.004 0.000 2.352 2 Q HA -0.006 4.333 4.340 -0.003 0.000 0.260 2 Q C 0.519 176.516 176.000 -0.004 0.000 0.976 2 Q CA -0.249 55.552 55.803 -0.004 0.000 0.881 2 Q CB 0.771 29.506 28.738 -0.005 0.000 1.235 2 Q HN -0.174 8.093 8.270 -0.005 0.000 0.419 3 S N 3.582 119.280 115.700 -0.003 0.000 3.697 3 S HA 0.054 4.522 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 -1.184 57.014 58.200 -0.003 0.000 1.122 3 S CB -0.895 62.303 63.200 -0.002 0.000 1.311 3 S HN 0.548 8.856 8.310 -0.003 0.000 0.487 4 R N 2.144 122.641 120.500 -0.006 0.000 2.092 4 R HA -0.284 4.052 4.340 -0.007 0.000 0.231 4 R C 1.656 177.951 176.300 -0.007 0.000 1.119 4 R CA 3.261 59.357 56.100 -0.008 0.000 0.970 4 R CB -0.073 30.220 30.300 -0.011 0.000 0.864 4 R HN -0.387 7.807 8.270 -0.006 0.073 0.440 5 T N -0.390 114.160 114.554 -0.007 0.000 2.746 5 T HA -0.288 4.057 4.350 -0.007 0.000 0.267 5 T C 1.506 176.204 174.700 -0.004 0.000 1.039 5 T CA 3.378 65.475 62.100 -0.006 0.000 1.142 5 T CB -0.298 68.567 68.868 -0.005 0.000 0.866 5 T HN -0.122 8.114 8.240 -0.007 0.000 0.444 6 L N 0.994 122.215 121.223 -0.003 0.000 2.012 6 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 6 L C 1.255 178.125 176.870 -0.001 0.000 1.073 6 L CA 2.918 57.757 54.840 -0.001 0.000 0.748 6 L CB -0.386 41.673 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 -2.056 119.166 121.223 -0.001 0.000 2.083 7 L HA -0.512 3.829 4.340 0.002 0.000 0.209 7 L C 1.772 178.642 176.870 0.000 0.000 1.083 7 L CA 3.449 58.289 54.840 0.000 0.000 0.752 7 L CB -0.870 41.189 42.059 -0.000 0.000 0.899 7 L HN -0.490 7.739 8.230 -0.002 0.000 0.433 8 A N -1.341 121.478 122.820 -0.002 0.000 1.908 8 A HA -0.324 3.996 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 3.414 55.450 52.037 -0.002 0.000 0.627 8 A CB -1.148 17.849 19.000 -0.005 0.000 0.818 8 A HN 0.317 8.369 8.150 -0.003 0.095 0.445 9 G N -1.478 107.323 108.800 0.000 0.000 2.404 9 G HA2 -0.302 3.847 3.960 0.001 0.000 0.215 9 G HA3 -0.302 3.659 3.960 0.001 0.000 0.215 9 G C 1.235 176.137 174.900 0.003 0.000 1.174 9 G CA 1.726 46.827 45.100 0.001 0.000 0.780 9 G HN -0.404 7.795 8.290 -0.001 0.091 0.537 10 I N 2.649 123.221 120.570 0.003 0.000 2.179 10 I HA -0.558 3.615 4.170 0.004 0.000 0.242 10 I C 1.725 177.845 176.117 0.005 0.000 1.088 10 I CA 3.930 65.233 61.300 0.004 0.000 1.357 10 I CB -0.009 37.993 38.000 0.004 0.000 1.051 10 I HN 0.030 8.181 8.210 0.002 0.061 0.409 11 V N 0.594 120.512 119.914 0.006 0.000 2.332 11 V HA -0.431 3.853 4.120 0.010 -0.158 0.248 11 V C 2.423 178.522 176.094 0.008 0.000 1.055 11 V CA 4.038 66.343 62.300 0.009 0.000 1.038 11 V CB -0.420 31.409 31.823 0.010 0.000 0.651 11 V HN 0.510 8.587 8.190 0.005 0.116 0.450 12 Q N -1.213 118.591 119.800 0.007 0.000 2.124 12 Q HA -0.401 3.943 4.340 0.008 0.000 0.202 12 Q C 2.496 178.500 176.000 0.006 0.000 0.977 12 Q CA 3.238 59.044 55.803 0.006 0.000 0.850 12 Q CB -0.285 28.456 28.738 0.005 0.000 0.901 12 Q HN -0.305 7.968 8.270 0.005 0.000 0.429 13 Q N 0.458 120.261 119.800 0.005 0.000 2.096 13 Q HA -0.327 4.179 4.340 0.005 -0.163 0.204 13 Q C 2.497 178.500 176.000 0.006 0.000 0.982 13 Q CA 2.882 58.688 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 0.012 8.192 8.270 0.005 0.093 0.422 14 Q N -1.022 118.782 119.800 0.007 0.000 2.084 14 Q HA -0.432 3.912 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 3.182 58.989 55.803 0.007 0.000 0.844 14 Q CB -0.289 28.454 28.738 0.008 0.000 0.898 14 Q HN -0.369 7.905 8.270 0.007 0.000 0.426 15 Q N 0.089 119.894 119.800 0.008 0.000 2.084 15 Q HA -0.415 3.929 4.340 0.008 0.000 0.202 15 Q C 2.397 178.400 176.000 0.006 0.000 0.978 15 Q CA 3.338 59.145 55.803 0.008 0.000 0.844 15 Q CB -0.258 28.485 28.738 0.009 0.000 0.898 15 Q HN -0.488 7.709 8.270 0.008 0.078 0.426 16 Q N -0.584 119.219 119.800 0.006 0.000 2.084 16 Q HA -0.308 4.035 4.340 0.005 0.000 0.202 16 Q C 2.812 178.815 176.000 0.005 0.000 0.978 16 Q CA 3.172 58.979 55.803 0.005 0.000 0.844 16 Q CB -0.011 28.730 28.738 0.005 0.000 0.898 16 Q HN -0.413 7.861 8.270 0.006 0.000 0.426 17 L N -0.913 120.314 121.223 0.006 0.000 2.046 17 L HA -0.358 3.985 4.340 0.006 0.000 0.208 17 L C 2.181 179.054 176.870 0.005 0.000 1.077 17 L CA 2.920 57.764 54.840 0.006 0.000 0.747 17 L CB -0.356 41.706 42.059 0.006 0.000 0.896 17 L HN -0.242 7.914 8.230 0.006 0.077 0.432 18 L N -0.746 120.481 121.223 0.005 0.000 2.046 18 L HA -0.455 3.888 4.340 0.004 0.000 0.208 18 L C 1.456 178.329 176.870 0.004 0.000 1.077 18 L CA 3.338 58.180 54.840 0.004 0.000 0.747 18 L CB -0.609 41.452 42.059 0.005 0.000 0.896 18 L HN -0.026 8.132 8.230 0.006 0.076 0.432 19 D N -0.971 119.432 120.400 0.004 0.000 2.097 19 D HA -0.302 4.339 4.640 0.003 0.000 0.195 19 D C 2.441 178.744 176.300 0.004 0.000 0.989 19 D CA 3.432 57.434 54.000 0.004 0.000 0.827 19 D CB -0.289 40.513 40.800 0.004 0.000 0.966 19 D HN -0.440 7.933 8.370 0.005 0.000 0.456 20 V N 0.505 120.422 119.914 0.005 0.000 2.343 20 V HA -0.443 3.681 4.120 0.007 0.000 0.247 20 V C 2.219 178.317 176.094 0.007 0.000 1.051 20 V CA 4.081 66.385 62.300 0.006 0.000 1.036 20 V CB -0.237 31.590 31.823 0.007 0.000 0.654 20 V HN -0.454 7.739 8.190 0.005 0.000 0.451 21 V N 0.626 120.544 119.914 0.006 0.000 2.332 21 V HA -0.460 3.824 4.120 0.007 -0.160 0.248 21 V C 2.007 178.104 176.094 0.005 0.000 1.055 21 V CA 4.317 66.620 62.300 0.006 0.000 1.038 21 V CB -0.589 31.237 31.823 0.005 0.000 0.651 21 V HN -0.235 7.876 8.190 0.006 0.082 0.450 22 K N -0.601 119.801 120.400 0.003 0.000 2.057 22 K HA -0.370 3.951 4.320 0.001 0.000 0.207 22 K C 2.202 178.804 176.600 0.003 0.000 1.049 22 K CA 3.359 59.648 56.287 0.002 0.000 0.931 22 K CB -0.253 32.247 32.500 0.000 0.000 0.714 22 K HN -0.301 7.863 8.250 0.003 0.088 0.440 23 R N -1.975 118.528 120.500 0.005 0.000 2.081 23 R HA -0.282 4.061 4.340 0.005 0.000 0.235 23 R C 2.834 179.141 176.300 0.010 0.000 1.131 23 R CA 2.777 58.881 56.100 0.007 0.000 0.960 23 R CB -0.641 29.663 30.300 0.007 0.000 0.856 23 R HN -0.100 8.090 8.270 0.005 0.083 0.436 24 Q N -0.774 119.033 119.800 0.012 0.000 2.135 24 Q HA -0.368 3.984 4.340 0.020 0.000 0.204 24 Q C 2.435 178.445 176.000 0.017 0.000 0.981 24 Q CA 3.268 59.081 55.803 0.016 0.000 0.856 24 Q CB -0.444 28.303 28.738 0.015 0.000 0.902 24 Q HN -0.076 8.115 8.270 0.010 0.085 0.425 25 Q N 0.143 119.950 119.800 0.011 0.000 2.050 25 Q HA -0.350 3.995 4.340 0.009 0.000 0.202 25 Q C 2.351 178.358 176.000 0.012 0.000 0.980 25 Q CA 3.048 58.856 55.803 0.008 0.000 0.840 25 Q CB -0.544 28.195 28.738 0.001 0.000 0.898 25 Q HN -0.428 7.752 8.270 0.008 0.095 0.424 26 E N -0.285 119.921 120.200 0.009 0.000 2.077 26 E HA -0.373 3.982 4.350 0.007 0.000 0.193 26 E C 2.651 179.264 176.600 0.021 0.000 0.989 26 E CA 2.825 59.231 56.400 0.009 0.000 0.800 26 E CB -0.095 29.606 29.700 0.002 0.000 0.746 26 E HN -0.615 7.749 8.360 0.007 0.000 0.452 27 L N 0.298 121.536 121.223 0.025 0.000 2.046 27 L HA -0.294 4.069 4.340 0.037 0.000 0.208 27 L C 1.474 178.376 176.870 0.054 0.000 1.077 27 L CA 2.962 57.825 54.840 0.037 0.000 0.747 27 L CB -0.332 41.747 42.059 0.034 0.000 0.896 27 L HN -0.051 8.191 8.230 0.020 0.000 0.432 28 L N -1.631 119.621 121.223 0.049 0.000 2.046 28 L HA -0.415 3.969 4.340 0.074 0.000 0.208 28 L C 2.889 179.808 176.870 0.083 0.000 1.077 28 L CA 3.161 58.038 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 0.315 8.380 8.230 0.037 0.187 0.432 29 R N -1.029 119.511 120.500 0.067 0.000 2.081 29 R HA -0.352 4.043 4.340 0.092 0.000 0.235 29 R C 2.501 178.884 176.300 0.138 0.000 1.131 29 R CA 3.511 59.662 56.100 0.086 0.000 0.960 29 R CB -0.315 30.014 30.300 0.048 0.000 0.856 29 R HN -0.479 7.728 8.270 0.047 0.091 0.436 30 L N -2.280 119.012 121.223 0.115 0.000 2.083 30 L HA -0.319 4.119 4.340 0.163 0.000 0.209 30 L C 1.940 178.952 176.870 0.237 0.000 1.083 30 L CA 2.945 57.879 54.840 0.157 0.000 0.752 30 L CB -0.538 41.578 42.059 0.094 0.000 0.899 30 L HN -0.432 7.757 8.230 0.080 0.089 0.433 31 T N -0.874 113.787 114.554 0.179 0.000 2.821 31 T HA -0.357 4.097 4.350 0.173 0.000 0.267 31 T C 1.916 176.742 174.700 0.211 0.000 1.046 31 T CA 3.555 65.760 62.100 0.176 0.000 1.139 31 T CB -0.579 68.369 68.868 0.134 0.000 0.871 31 T HN -0.347 7.896 8.240 0.139 0.080 0.454 32 V N 2.712 122.765 119.914 0.232 0.000 2.343 32 V HA -0.291 4.020 4.120 0.320 0.000 0.247 32 V C 1.338 177.611 176.094 0.299 0.000 1.051 32 V CA 4.815 67.287 62.300 0.287 0.000 1.036 32 V CB -0.810 31.167 31.823 0.256 0.000 0.654 32 V HN -0.237 7.998 8.190 0.201 0.076 0.451 33 W N 0.241 121.615 121.300 0.123 0.000 2.338 33 W HA -0.355 4.374 4.660 0.115 0.000 0.304 33 W C 1.686 178.259 176.519 0.090 0.000 1.212 33 W CA 4.461 61.866 57.345 0.101 0.000 1.264 33 W CB -0.242 29.259 29.460 0.067 0.000 1.142 33 W HN -0.109 8.317 8.180 0.419 0.005 0.512 34 G N -2.520 106.338 108.800 0.097 0.000 2.446 34 G HA2 -0.511 3.210 3.960 -0.399 0.000 0.217 34 G HA3 -0.511 3.465 3.960 0.026 0.000 0.217 34 G C 1.100 175.890 174.900 -0.184 0.000 1.168 34 G CA 2.504 47.523 45.100 -0.134 0.000 0.771 34 G HN -0.354 8.047 8.290 0.318 0.080 0.551 35 T N 4.094 118.627 114.554 -0.035 0.000 2.652 35 T HA -0.407 3.908 4.350 -0.057 0.000 0.267 35 T C 2.176 176.813 174.700 -0.104 0.000 1.039 35 T CA 4.729 66.814 62.100 -0.026 0.000 1.153 35 T CB -0.478 68.455 68.868 0.108 0.000 0.863 35 T HN -0.612 7.665 8.240 0.061 0.000 0.428 36 K N 0.933 121.292 120.400 -0.067 0.000 2.057 36 K HA -0.332 3.935 4.320 -0.089 0.000 0.207 36 K C 2.365 178.780 176.600 -0.308 0.000 1.049 36 K CA 3.490 59.706 56.287 -0.117 0.000 0.931 36 K CB -0.357 32.145 32.500 0.002 0.000 0.714 36 K HN -0.239 8.023 8.250 0.021 0.000 0.440 37 N N -0.038 118.322 118.700 -0.566 0.000 2.120 37 N HA -0.265 4.140 4.740 -0.558 0.000 0.188 37 N C 2.429 177.717 175.510 -0.370 0.000 1.024 37 N CA 3.252 55.907 53.050 -0.657 0.000 0.852 37 N CB 0.149 37.916 38.487 -1.201 0.000 1.003 37 N HN 0.230 8.013 8.380 -0.671 0.194 0.424 38 L N -0.012 121.030 121.223 -0.302 0.000 2.046 38 L HA -0.419 3.814 4.340 -0.179 0.000 0.208 38 L C 1.705 178.459 176.870 -0.194 0.000 1.077 38 L CA 3.192 57.910 54.840 -0.204 0.000 0.747 38 L CB -0.466 41.495 42.059 -0.163 0.000 0.896 38 L HN 0.187 8.138 8.230 -0.317 0.088 0.432 39 Q N -0.756 118.905 119.800 -0.233 0.000 2.096 39 Q HA -0.385 3.811 4.340 -0.241 0.000 0.204 39 Q C 2.157 178.045 176.000 -0.187 0.000 0.982 39 Q CA 3.764 59.420 55.803 -0.245 0.000 0.850 39 Q CB -0.116 28.423 28.738 -0.332 0.000 0.901 39 Q HN -0.412 7.619 8.270 -0.251 0.089 0.422 40 T N -0.350 114.100 114.554 -0.174 0.000 2.746 40 T HA -0.318 3.966 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 3.616 65.644 62.100 -0.121 0.000 1.142 40 T CB -0.595 68.208 68.868 -0.108 0.000 0.866 40 T HN -0.468 7.559 8.240 -0.204 0.090 0.444 41 R N 0.990 121.432 120.500 -0.096 0.000 2.096 41 R HA -0.291 4.033 4.340 -0.027 0.000 0.235 41 R C 2.437 178.711 176.300 -0.044 0.000 1.127 41 R CA 3.256 59.323 56.100 -0.055 0.000 0.968 41 R CB -0.244 30.018 30.300 -0.064 0.000 0.861 41 R HN -0.644 7.547 8.270 -0.131 0.000 0.440 42 V N -0.384 119.484 119.914 -0.077 0.000 2.343 42 V HA -0.421 3.671 4.120 -0.045 0.000 0.247 42 V C 1.731 177.789 176.094 -0.060 0.000 1.051 42 V CA 4.394 66.653 62.300 -0.070 0.000 1.036 42 V CB -0.434 31.323 31.823 -0.109 0.000 0.654 42 V HN 0.133 8.175 8.190 -0.106 0.084 0.451 43 T N -0.494 114.010 114.554 -0.082 0.000 2.746 43 T HA -0.391 4.073 4.350 -0.091 -0.168 0.267 43 T C 1.632 176.299 174.700 -0.056 0.000 1.039 43 T CA 3.774 65.825 62.100 -0.082 0.000 1.142 43 T CB -0.868 67.942 68.868 -0.096 0.000 0.866 43 T HN 0.079 8.182 8.240 -0.101 0.076 0.444 44 A N 1.086 123.893 122.820 -0.021 0.000 1.902 44 A HA -0.275 4.010 4.320 -0.058 0.000 0.217 44 A C 1.981 179.634 177.584 0.116 0.000 1.181 44 A CA 2.881 54.934 52.037 0.026 0.000 0.623 44 A CB -0.895 18.172 19.000 0.112 0.000 0.818 44 A HN -0.546 7.583 8.150 -0.024 0.006 0.443 45 I N -1.843 118.809 120.570 0.137 0.000 2.286 45 I HA -0.643 3.737 4.170 0.350 0.000 0.248 45 I C 1.922 178.099 176.117 0.100 0.000 1.115 45 I CA 4.211 65.618 61.300 0.179 0.000 1.392 45 I CB -0.242 37.804 38.000 0.077 0.000 1.065 45 I HN -0.370 7.812 8.210 0.074 0.072 0.418 46 E N -0.213 119.994 120.200 0.012 0.000 2.085 46 E HA -0.446 3.899 4.350 -0.009 0.000 0.194 46 E C 2.518 179.085 176.600 -0.056 0.000 0.994 46 E CA 3.638 60.023 56.400 -0.026 0.000 0.801 46 E CB -0.544 29.120 29.700 -0.060 0.000 0.743 46 E HN -0.062 8.197 8.360 -0.005 0.098 0.453 47 K N -1.027 119.296 120.400 -0.127 0.000 2.057 47 K HA -0.288 3.934 4.320 -0.164 0.000 0.207 47 K C 2.639 179.097 176.600 -0.237 0.000 1.049 47 K CA 3.339 59.487 56.287 -0.232 0.000 0.931 47 K CB -0.075 32.196 32.500 -0.382 0.000 0.714 47 K HN -0.638 7.449 8.250 -0.124 0.090 0.440 48 Y N -0.857 119.437 120.300 -0.011 0.000 2.263 48 Y HA -0.191 4.362 4.550 0.005 0.000 0.292 48 Y C 2.618 178.522 175.900 0.006 0.000 1.130 48 Y CA 2.546 60.646 58.100 -0.000 0.000 1.179 48 Y CB -0.310 38.149 38.460 -0.002 0.000 0.998 48 Y HN -0.600 7.519 8.280 -0.138 0.079 0.532 49 L N -1.366 119.939 121.223 0.138 0.000 2.042 49 L HA -0.544 3.857 4.340 0.102 0.000 0.210 49 L C 1.756 178.659 176.870 0.055 0.000 1.076 49 L CA 3.344 58.235 54.840 0.086 0.000 0.749 49 L CB -0.457 41.633 42.059 0.051 0.000 0.893 49 L HN 0.725 8.844 8.230 0.127 0.186 0.432 50 K N -0.714 119.696 120.400 0.017 0.000 2.057 50 K HA -0.446 3.869 4.320 -0.007 0.000 0.207 50 K C 1.954 178.573 176.600 0.031 0.000 1.049 50 K CA 3.670 59.957 56.287 -0.001 0.000 0.931 50 K CB -0.348 32.130 32.500 -0.037 0.000 0.714 50 K HN -0.337 7.908 8.250 -0.001 0.005 0.440 51 D N -1.009 119.420 120.400 0.049 0.000 2.144 51 D HA -0.229 4.451 4.640 0.066 0.000 0.199 51 D C 2.837 179.202 176.300 0.107 0.000 0.984 51 D CA 3.145 57.195 54.000 0.083 0.000 0.834 51 D CB -0.534 40.337 40.800 0.119 0.000 0.955 51 D HN -0.623 7.678 8.370 0.039 0.093 0.465 52 Q N -1.350 118.516 119.800 0.111 0.000 2.135 52 Q HA -0.287 4.127 4.340 0.123 0.000 0.204 52 Q C 1.353 177.420 176.000 0.111 0.000 0.981 52 Q CA 2.544 58.416 55.803 0.114 0.000 0.856 52 Q CB -0.651 28.149 28.738 0.104 0.000 0.902 52 Q HN -0.425 7.816 8.270 0.112 0.097 0.425 53 A N -3.153 119.728 122.820 0.102 0.000 1.940 53 A HA -0.274 4.134 4.320 0.147 0.000 0.219 53 A C 1.851 179.489 177.584 0.090 0.000 1.176 53 A CA 2.442 54.548 52.037 0.116 0.000 0.631 53 A CB -0.307 18.753 19.000 0.101 0.000 0.814 53 A HN -0.727 7.386 8.150 0.088 0.090 0.446 54 Q N -1.001 118.844 119.800 0.074 0.000 2.124 54 Q HA -0.284 4.070 4.340 0.024 0.000 0.202 54 Q C 0.733 176.762 176.000 0.049 0.000 0.977 54 Q CA 1.885 57.718 55.803 0.050 0.000 0.850 54 Q CB 0.402 29.177 28.738 0.062 0.000 0.901 54 Q HN -0.782 7.431 8.270 0.075 0.101 0.429 55 L N -1.597 119.697 121.223 0.119 0.000 2.500 55 L HA -0.280 4.205 4.340 0.242 0.000 0.272 55 L C -0.817 176.101 176.870 0.082 0.000 1.149 55 L CA 1.093 56.041 54.840 0.180 0.000 0.897 55 L CB -0.902 41.302 42.059 0.240 0.000 1.178 55 L HN -0.551 7.653 8.230 0.129 0.104 0.473 56 N N 4.215 122.899 118.700 -0.026 0.000 3.013 56 N HA 0.064 4.813 4.740 0.016 0.000 0.250 56 N C -0.930 174.554 175.510 -0.044 0.000 0.997 56 N CA 0.202 53.229 53.050 -0.038 0.000 1.052 56 N CB 2.078 40.515 38.487 -0.083 0.000 1.663 56 N HN 0.032 8.319 8.380 -0.154 0.000 0.641 57 A N 0.886 123.601 122.820 -0.175 0.000 2.485 57 A HA 0.304 4.655 4.320 0.051 0.000 0.285 57 A C -1.594 175.858 177.584 -0.219 0.000 1.045 57 A CA 0.357 52.343 52.037 -0.084 0.000 0.792 57 A CB 1.122 20.095 19.000 -0.045 0.000 1.307 57 A HN -0.039 7.905 8.150 -0.342 0.000 0.406 58 W N 2.225 123.520 121.300 -0.009 0.000 2.361 58 W HA 0.068 4.665 4.660 -0.106 0.000 0.309 58 W C 1.111 177.625 176.519 -0.008 0.000 1.122 58 W CA -0.071 57.248 57.345 -0.042 0.000 1.208 58 W CB 0.808 30.254 29.460 -0.024 0.000 1.246 58 W HN 0.128 8.507 8.180 0.332 0.000 0.490 59 G N 1.290 110.152 108.800 0.103 0.000 2.203 59 G HA2 -0.415 3.359 3.960 -0.311 0.000 0.263 59 G HA3 -0.415 3.670 3.960 0.207 0.000 0.263 59 G C -0.013 174.919 174.900 0.054 0.000 1.012 59 G CA 0.197 45.289 45.100 -0.014 0.000 0.749 59 G HN 0.354 8.628 8.290 -0.028 0.000 0.512 60 A N -1.374 121.482 122.820 0.060 0.000 2.268 60 A HA -0.164 4.253 4.320 0.162 0.000 0.221 60 A C -0.933 176.682 177.584 0.053 0.000 1.287 60 A CA 0.732 52.824 52.037 0.091 0.000 0.902 60 A CB 0.278 19.309 19.000 0.052 0.000 0.877 60 A HN -0.038 8.089 8.150 0.029 0.040 0.487 61 A N -2.615 120.175 122.820 -0.050 0.000 2.550 61 A HA 0.175 4.512 4.320 0.027 0.000 0.282 61 A C -1.859 175.569 177.584 -0.260 0.000 1.071 61 A CA -0.028 51.964 52.037 -0.076 0.000 0.838 61 A CB 0.992 19.934 19.000 -0.096 0.000 1.361 61 A HN -0.600 7.282 8.150 -0.193 0.152 0.408 62 F N 0.275 120.248 119.950 0.040 0.000 2.683 62 F HA 0.183 4.737 4.527 0.046 0.000 0.306 62 F C -0.097 175.713 175.800 0.016 0.000 1.102 62 F CA 0.664 58.686 58.000 0.036 0.000 1.244 62 F CB 1.465 40.489 39.000 0.040 0.000 1.029 62 F HN 0.108 8.554 8.300 0.243 0.000 0.545 63 R N -1.554 119.018 120.500 0.119 0.000 2.592 63 R HA 0.089 4.474 4.340 0.075 0.000 0.439 63 R C -1.693 174.615 176.300 0.014 0.000 0.995 63 R CA 0.158 56.300 56.100 0.070 0.000 1.141 63 R CB 0.284 30.629 30.300 0.075 0.000 1.495 63 R HN -0.280 7.971 8.270 0.078 0.066 0.579 64 Q N -1.444 118.340 119.800 -0.026 0.000 2.418 64 Q HA 0.217 4.529 4.340 -0.046 0.000 0.282 64 Q C -0.928 174.997 176.000 -0.125 0.000 1.044 64 Q CA -0.747 55.018 55.803 -0.064 0.000 0.813 64 Q CB 3.329 32.028 28.738 -0.065 0.000 1.428 64 Q HN -0.423 7.765 8.270 -0.035 0.061 0.402 65 V N 1.230 121.067 119.914 -0.129 0.000 2.584 65 V HA 0.086 4.073 4.120 -0.221 0.000 0.319 65 V C -1.044 174.904 176.094 -0.243 0.000 1.363 65 V CA -0.011 62.180 62.300 -0.181 0.000 1.518 65 V CB -1.519 30.236 31.823 -0.113 0.000 1.514 65 V HN 0.456 8.589 8.190 -0.096 0.000 0.553 66 A N 2.615 125.236 122.820 -0.333 0.000 2.606 66 A HA 0.297 4.441 4.320 -0.294 0.000 0.293 66 A C -2.008 175.319 177.584 -0.428 0.000 1.082 66 A CA -0.295 51.555 52.037 -0.313 0.000 0.685 66 A CB 2.252 21.160 19.000 -0.154 0.000 1.284 66 A HN -0.477 7.400 8.150 -0.343 0.067 0.408 67 H N -0.089 118.918 119.070 -0.104 0.000 2.589 67 H HA 0.209 4.675 4.556 -0.150 0.000 0.351 67 H C -0.613 174.636 175.328 -0.133 0.000 1.074 67 H CA -0.575 55.388 56.048 -0.140 0.000 1.203 67 H CB 2.689 32.351 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 3.591 118.144 114.554 -0.001 0.000 2.727 68 T HA 0.044 4.373 4.350 -0.035 0.000 0.298 68 T C -0.463 174.180 174.700 -0.094 0.000 0.942 68 T CA -0.735 61.337 62.100 -0.046 0.000 0.997 68 T CB 0.371 69.214 68.868 -0.043 0.000 0.917 68 T HN 0.126 8.369 8.240 0.006 0.000 0.487 69 T N 8.099 122.605 114.554 -0.080 0.000 2.770 69 T HA 0.145 4.401 4.350 -0.156 0.000 0.283 69 T C -1.460 173.213 174.700 -0.046 0.000 0.988 69 T CA -1.085 60.954 62.100 -0.101 0.000 0.957 69 T CB 0.500 69.310 68.868 -0.098 0.000 0.930 69 T HN 0.179 8.388 8.240 -0.052 0.000 0.443 70 V N 9.510 129.406 119.914 -0.030 0.000 2.315 70 V HA 0.292 4.435 4.120 0.038 0.000 0.265 70 V C -1.851 174.288 176.094 0.074 0.000 1.019 70 V CA -2.979 59.337 62.300 0.028 0.000 0.824 70 V CB 1.977 33.812 31.823 0.020 0.000 1.072 70 V HN 0.432 9.027 8.190 -0.056 -0.438 0.448 71 P HA 0.121 4.665 4.420 0.081 -0.076 0.214 71 P C -1.685 175.693 177.300 0.130 0.000 1.826 71 P CA -1.502 61.647 63.100 0.080 0.000 0.977 71 P CB -1.714 30.005 31.700 0.032 0.000 1.930 72 W N 2.692 123.989 121.300 -0.005 0.000 2.251 72 W HA -0.072 4.587 4.660 -0.002 0.000 0.327 72 W C -1.927 174.595 176.519 0.006 0.000 1.361 72 W CA -0.998 56.347 57.345 -0.001 0.000 1.234 72 W CB -0.629 28.831 29.460 -0.000 0.000 1.212 72 W HN -0.562 7.744 8.180 0.315 0.063 0.557 73 P HA -0.093 4.150 4.420 -0.294 0.000 0.267 73 P C -1.926 175.107 177.300 -0.445 0.000 1.175 73 P CA 0.600 63.378 63.100 -0.537 0.000 0.763 73 P CB 0.285 31.561 31.700 -0.708 0.000 0.795 74 N N 0.662 119.236 118.700 -0.210 0.000 2.804 74 N HA -0.042 4.687 4.740 -0.019 0.000 0.250 74 N C -1.072 174.400 175.510 -0.063 0.000 1.024 74 N CA 0.493 53.502 53.050 -0.067 0.000 0.995 74 N CB 1.321 39.819 38.487 0.019 0.000 1.690 74 N HN 0.145 8.419 8.380 -0.177 0.000 0.515 75 A N 0.906 123.690 122.820 -0.061 0.000 2.276 75 A HA 0.154 4.462 4.320 -0.020 0.000 0.300 75 A C -0.889 176.663 177.584 -0.053 0.000 1.235 75 A CA -0.602 51.410 52.037 -0.041 0.000 0.867 75 A CB 0.175 19.154 19.000 -0.036 0.000 1.137 75 A HN -0.133 7.977 8.150 -0.066 0.000 0.527 76 S N 3.016 118.706 115.700 -0.017 0.000 2.405 76 S HA 0.020 4.488 4.470 -0.002 0.000 0.291 76 S C -0.255 174.379 174.600 0.056 0.000 1.137 76 S CA -0.488 57.732 58.200 0.033 0.000 1.061 76 S CB 0.269 63.523 63.200 0.090 0.000 1.001 76 S HN 0.224 8.533 8.310 -0.003 0.000 0.507 77 L N 6.692 127.920 121.223 0.007 0.000 2.349 77 L HA 0.108 4.386 4.340 -0.103 0.000 0.275 77 L C 0.287 177.030 176.870 -0.211 0.000 1.115 77 L CA -0.274 54.513 54.840 -0.087 0.000 0.820 77 L CB 0.377 42.374 42.059 -0.104 0.000 1.135 77 L HN -0.186 8.042 8.230 -0.003 0.000 0.445 78 T N 4.075 118.379 114.554 -0.417 0.000 2.738 78 T HA 0.323 3.473 4.350 -2.000 0.000 0.298 78 T C -0.871 173.370 174.700 -0.766 0.000 0.962 78 T CA -2.759 58.708 62.100 -1.055 0.000 0.972 78 T CB 0.561 68.887 68.868 -0.904 0.000 0.928 78 T HN -0.037 8.021 8.240 -0.304 0.000 0.474 79 P HA 0.164 4.417 4.420 -0.278 0.000 0.215 79 P C -1.178 175.951 177.300 -0.285 0.000 1.144 79 P CA 0.946 63.834 63.100 -0.353 0.000 0.874 79 P CB 1.158 32.738 31.700 -0.201 0.000 0.796 80 K N -3.066 117.168 120.400 -0.277 0.000 2.412 80 K HA 0.063 4.335 4.320 -0.080 0.000 0.201 80 K C 1.887 178.460 176.600 -0.045 0.000 1.275 80 K CA 0.850 57.082 56.287 -0.092 0.000 0.910 80 K CB 0.239 32.760 32.500 0.034 0.000 1.346 80 K HN -0.066 7.977 8.250 -0.346 0.000 0.490 81 W N -1.216 120.099 121.300 0.024 0.000 2.353 81 W HA -0.191 4.491 4.660 0.036 0.000 0.319 81 W C 1.066 177.615 176.519 0.049 0.000 1.207 81 W CA 2.796 60.160 57.345 0.032 0.000 1.291 81 W CB -1.295 28.177 29.460 0.019 0.000 1.159 81 W HN -0.147 8.143 8.180 0.185 0.000 0.478 82 N N 1.763 120.089 118.700 -0.622 0.000 2.250 82 N HA -0.263 4.573 4.740 0.160 0.000 0.181 82 N C 2.256 177.705 175.510 -0.102 0.000 1.017 82 N CA 2.240 55.188 53.050 -0.169 0.000 0.866 82 N CB -0.184 38.157 38.487 -0.243 0.000 0.985 82 N HN -0.603 6.494 8.380 -2.138 0.000 0.429 83 N N 0.819 119.368 118.700 -0.252 0.000 2.069 83 N HA -0.358 4.358 4.740 -0.039 0.000 0.191 83 N C 1.592 177.135 175.510 0.055 0.000 1.031 83 N CA 3.945 56.942 53.050 -0.088 0.000 0.852 83 N CB 0.209 38.597 38.487 -0.164 0.000 1.018 83 N HN -0.093 7.984 8.380 -0.505 0.000 0.423 84 E N -0.417 119.799 120.200 0.027 0.000 2.077 84 E HA -0.281 4.321 4.350 0.077 -0.205 0.193 84 E C 2.255 178.932 176.600 0.128 0.000 0.989 84 E CA 3.079 59.526 56.400 0.079 0.000 0.800 84 E CB -0.054 29.689 29.700 0.070 0.000 0.746 84 E HN -0.030 8.187 8.360 -0.036 0.121 0.452 85 T N -0.127 114.517 114.554 0.149 0.000 2.746 85 T HA -0.308 4.126 4.350 0.140 0.000 0.267 85 T C 1.564 176.396 174.700 0.221 0.000 1.039 85 T CA 3.158 65.361 62.100 0.172 0.000 1.142 85 T CB -0.513 68.468 68.868 0.187 0.000 0.866 85 T HN -0.575 7.743 8.240 0.131 0.000 0.444 86 W N 2.331 123.674 121.300 0.072 0.000 2.358 86 W HA -0.448 4.301 4.660 0.149 0.000 0.303 86 W C 1.227 177.878 176.519 0.219 0.000 1.208 86 W CA 3.459 60.880 57.345 0.126 0.000 1.274 86 W CB 0.246 29.727 29.460 0.035 0.000 1.138 86 W HN 0.135 8.454 8.180 0.356 0.075 0.515 87 Q N -1.607 118.352 119.800 0.265 0.000 2.084 87 Q HA -0.472 3.973 4.340 0.176 0.000 0.202 87 Q C 2.371 178.416 176.000 0.075 0.000 0.978 87 Q CA 3.467 59.364 55.803 0.156 0.000 0.844 87 Q CB -0.214 28.600 28.738 0.128 0.000 0.898 87 Q HN -0.331 8.023 8.270 0.283 0.086 0.426 88 E N 0.353 120.607 120.200 0.090 0.000 2.077 88 E HA -0.365 4.025 4.350 0.067 0.000 0.193 88 E C 1.771 178.390 176.600 0.031 0.000 0.989 88 E CA 2.928 59.370 56.400 0.069 0.000 0.800 88 E CB -0.146 29.604 29.700 0.083 0.000 0.746 88 E HN -0.624 7.722 8.360 0.118 0.085 0.452 89 W N 0.211 121.382 121.300 -0.214 0.000 2.335 89 W HA -0.430 4.093 4.660 -0.228 0.000 0.311 89 W C 1.703 178.030 176.519 -0.320 0.000 1.213 89 W CA 4.109 61.248 57.345 -0.344 0.000 1.274 89 W CB 0.118 29.164 29.460 -0.690 0.000 1.148 89 W HN -0.276 7.885 8.180 0.116 0.089 0.498 90 E N -1.145 118.828 120.200 -0.379 0.000 2.085 90 E HA -0.518 3.251 4.350 -0.969 0.000 0.194 90 E C 2.422 178.798 176.600 -0.374 0.000 0.994 90 E CA 3.486 59.580 56.400 -0.510 0.000 0.801 90 E CB -0.281 29.335 29.700 -0.140 0.000 0.743 90 E HN -0.132 8.151 8.360 -0.129 0.000 0.453 91 R N -1.702 118.682 120.500 -0.194 0.000 2.081 91 R HA -0.357 3.842 4.340 -0.235 0.000 0.235 91 R C 2.537 178.812 176.300 -0.041 0.000 1.131 91 R CA 3.388 59.413 56.100 -0.125 0.000 0.960 91 R CB -0.131 30.202 30.300 0.054 0.000 0.856 91 R HN -0.004 8.192 8.270 -0.123 0.000 0.436 92 K N -0.464 119.912 120.400 -0.041 0.000 2.057 92 K HA -0.314 4.161 4.320 0.258 0.000 0.207 92 K C 2.466 179.000 176.600 -0.111 0.000 1.049 92 K CA 3.399 59.697 56.287 0.017 0.000 0.931 92 K CB -0.262 32.186 32.500 -0.087 0.000 0.714 92 K HN -0.274 7.908 8.250 -0.113 0.000 0.440 93 V N -0.058 119.643 119.914 -0.356 0.000 2.343 93 V HA -0.521 3.434 4.120 -0.274 0.000 0.247 93 V C 1.653 177.603 176.094 -0.240 0.000 1.051 93 V CA 4.503 66.590 62.300 -0.356 0.000 1.036 93 V CB -0.538 30.933 31.823 -0.588 0.000 0.654 93 V HN -0.492 7.381 8.190 -0.528 0.000 0.451 94 D N 0.713 120.942 120.400 -0.285 0.000 2.104 94 D HA -0.256 4.235 4.640 -0.247 0.000 0.194 94 D C 2.227 178.355 176.300 -0.286 0.000 0.994 94 D CA 3.084 56.895 54.000 -0.316 0.000 0.830 94 D CB -0.220 40.311 40.800 -0.448 0.000 0.959 94 D HN -0.351 7.738 8.370 -0.325 0.087 0.452 95 F N -0.791 119.093 119.950 -0.110 0.000 2.095 95 F HA -0.327 4.161 4.527 -0.066 0.000 0.298 95 F C 2.579 178.332 175.800 -0.077 0.000 1.104 95 F CA 3.778 61.729 58.000 -0.081 0.000 1.232 95 F CB -0.241 38.714 39.000 -0.076 0.000 0.987 95 F HN -0.283 7.873 8.300 -0.240 0.000 0.475 96 L N -2.429 118.850 121.223 0.095 0.000 2.056 96 L HA -0.479 3.886 4.340 0.042 0.000 0.207 96 L C 1.927 178.790 176.870 -0.011 0.000 1.078 96 L CA 3.125 57.980 54.840 0.025 0.000 0.749 96 L CB -0.599 41.451 42.059 -0.014 0.000 0.901 96 L HN 0.061 8.342 8.230 0.086 0.000 0.433 97 E N -0.056 120.114 120.200 -0.050 0.000 2.051 97 E HA -0.470 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 3.646 60.012 56.400 -0.058 0.000 0.799 97 E CB -0.207 29.439 29.700 -0.091 0.000 0.748 97 E HN 0.485 8.616 8.360 -0.075 0.184 0.449 98 E N 0.044 120.216 120.200 -0.047 0.000 2.051 98 E HA -0.406 3.920 4.350 -0.039 0.000 0.192 98 E C 2.386 178.984 176.600 -0.003 0.000 0.991 98 E CA 2.924 59.305 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 0.109 8.428 8.360 -0.068 0.000 0.449 99 N N -0.077 118.633 118.700 0.017 0.000 2.120 99 N HA -0.269 4.483 4.740 0.019 0.000 0.188 99 N C 2.221 177.734 175.510 0.004 0.000 1.024 99 N CA 3.324 56.385 53.050 0.018 0.000 0.852 99 N CB 0.149 38.652 38.487 0.027 0.000 1.003 99 N HN -0.473 7.925 8.380 0.030 0.000 0.424 100 I N -0.195 120.374 120.570 -0.002 0.000 2.179 100 I HA -0.493 3.675 4.170 -0.002 0.000 0.242 100 I C 1.760 177.873 176.117 -0.007 0.000 1.088 100 I CA 4.152 65.449 61.300 -0.005 0.000 1.357 100 I CB -0.166 37.828 38.000 -0.009 0.000 1.051 100 I HN 0.361 8.569 8.210 -0.003 0.000 0.409 101 T N -0.115 114.432 114.554 -0.011 0.000 2.746 101 T HA -0.400 3.943 4.350 -0.011 0.000 0.267 101 T C 1.718 176.413 174.700 -0.009 0.000 1.039 101 T CA 4.221 66.313 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 -0.103 8.128 8.240 -0.015 0.000 0.444 102 A N 2.040 124.857 122.820 -0.006 0.000 1.877 102 A HA -0.270 4.047 4.320 -0.005 0.000 0.216 102 A C 2.055 179.638 177.584 -0.003 0.000 1.186 102 A CA 3.102 55.136 52.037 -0.004 0.000 0.620 102 A CB -0.899 18.102 19.000 0.001 0.000 0.822 102 A HN 0.012 8.159 8.150 -0.006 0.000 0.443 103 L N -1.784 119.438 121.223 -0.002 0.000 2.046 103 L HA -0.373 3.966 4.340 -0.001 0.000 0.208 103 L C 2.808 179.676 176.870 -0.002 0.000 1.077 103 L CA 2.953 57.792 54.840 -0.001 0.000 0.747 103 L CB -0.334 41.725 42.059 -0.000 0.000 0.896 103 L HN -0.075 8.154 8.230 -0.001 0.000 0.432 104 L N -1.717 119.504 121.223 -0.003 0.000 2.042 104 L HA -0.525 3.814 4.340 -0.002 0.000 0.210 104 L C 2.252 179.119 176.870 -0.004 0.000 1.076 104 L CA 3.381 58.219 54.840 -0.003 0.000 0.749 104 L CB -0.708 41.349 42.059 -0.004 0.000 0.893 104 L HN 0.097 8.325 8.230 -0.004 0.000 0.432 105 E N 0.072 120.269 120.200 -0.005 0.000 2.051 105 E HA -0.372 4.139 4.350 -0.007 -0.165 0.192 105 E C 2.240 178.836 176.600 -0.006 0.000 0.991 105 E CA 2.833 59.230 56.400 -0.007 0.000 0.799 105 E CB -0.476 29.219 29.700 -0.008 0.000 0.748 105 E HN 0.001 8.357 8.360 -0.006 0.000 0.449 106 E N -0.506 119.691 120.200 -0.005 0.000 2.077 106 E HA -0.328 4.018 4.350 -0.007 0.000 0.193 106 E C 2.169 178.767 176.600 -0.003 0.000 0.989 106 E CA 2.841 59.238 56.400 -0.005 0.000 0.800 106 E CB -0.038 29.660 29.700 -0.004 0.000 0.746 106 E HN -0.255 8.102 8.360 -0.005 0.000 0.452 107 A N -0.257 122.562 122.820 -0.001 0.000 1.902 107 A HA -0.354 3.968 4.320 0.002 0.000 0.217 107 A C 2.299 179.884 177.584 0.002 0.000 1.181 107 A CA 3.296 55.334 52.037 0.001 0.000 0.623 107 A CB -0.667 18.334 19.000 0.001 0.000 0.818 107 A HN 0.572 8.535 8.150 -0.002 0.186 0.443 108 Q N -0.898 118.902 119.800 -0.000 0.000 2.061 108 Q HA -0.398 3.944 4.340 0.003 0.000 0.204 108 Q C 2.707 178.706 176.000 -0.001 0.000 0.984 108 Q CA 3.591 59.395 55.803 0.000 0.000 0.846 108 Q CB 0.046 28.783 28.738 -0.002 0.000 0.902 108 Q HN 0.010 8.279 8.270 -0.002 0.000 0.421 109 I N -0.234 120.332 120.570 -0.006 0.000 2.163 109 I HA -0.588 3.573 4.170 -0.015 0.000 0.243 109 I C 1.736 177.849 176.117 -0.007 0.000 1.085 109 I CA 4.585 65.878 61.300 -0.011 0.000 1.347 109 I CB -0.167 37.823 38.000 -0.016 0.000 1.044 109 I HN -0.068 8.138 8.210 -0.006 0.000 0.408 110 Q N -0.447 119.351 119.800 -0.002 0.000 2.084 110 Q HA -0.496 3.846 4.340 0.002 0.000 0.202 110 Q C 2.115 178.122 176.000 0.013 0.000 0.978 110 Q CA 3.522 59.327 55.803 0.004 0.000 0.844 110 Q CB 0.011 28.752 28.738 0.004 0.000 0.898 110 Q HN 0.259 8.527 8.270 -0.003 0.000 0.426 111 Q N 0.541 120.348 119.800 0.012 0.000 2.050 111 Q HA -0.373 3.979 4.340 0.019 0.000 0.202 111 Q C 2.458 178.476 176.000 0.029 0.000 0.980 111 Q CA 3.251 59.065 55.803 0.018 0.000 0.840 111 Q CB -0.389 28.357 28.738 0.014 0.000 0.898 111 Q HN 0.657 8.811 8.270 0.008 0.121 0.424 112 E N -1.410 118.806 120.200 0.027 0.000 2.072 112 E HA -0.308 4.073 4.350 0.052 0.000 0.191 112 E C 2.613 179.256 176.600 0.073 0.000 0.985 112 E CA 2.806 59.233 56.400 0.044 0.000 0.801 112 E CB -0.505 29.209 29.700 0.024 0.000 0.750 112 E HN -0.136 8.234 8.360 0.016 0.000 0.452 113 K N -0.564 119.862 120.400 0.043 0.000 2.057 113 K HA -0.305 4.052 4.320 0.062 0.000 0.207 113 K C 2.542 179.209 176.600 0.113 0.000 1.049 113 K CA 2.770 59.094 56.287 0.062 0.000 0.931 113 K CB -0.566 31.942 32.500 0.012 0.000 0.714 113 K HN -0.097 8.165 8.250 0.019 0.000 0.440 114 N N 0.163 118.906 118.700 0.072 0.000 2.120 114 N HA -0.240 4.537 4.740 0.062 0.000 0.188 114 N C 2.227 177.778 175.510 0.069 0.000 1.024 114 N CA 2.774 55.861 53.050 0.062 0.000 0.852 114 N CB -0.385 38.125 38.487 0.037 0.000 1.003 114 N HN 0.044 8.455 8.380 0.051 0.000 0.424 115 M N 0.990 120.634 119.600 0.072 0.000 2.175 115 M HA -0.380 4.119 4.480 0.031 0.000 0.264 115 M C 1.431 177.774 176.300 0.072 0.000 1.063 115 M CA 4.034 59.369 55.300 0.057 0.000 1.119 115 M CB 0.131 32.763 32.600 0.054 0.000 1.377 115 M HN -0.472 7.861 8.290 0.070 0.000 0.415 116 Y N -0.081 120.218 120.300 -0.001 0.000 2.128 116 Y HA -0.603 3.946 4.550 -0.001 0.000 0.284 116 Y C 1.680 177.579 175.900 -0.001 0.000 1.154 116 Y CA 4.397 62.496 58.100 -0.001 0.000 1.149 116 Y CB 0.058 38.517 38.460 -0.001 0.000 0.976 116 Y HN 0.379 8.620 8.280 0.231 0.177 0.505 117 E N -1.462 118.839 120.200 0.169 0.000 2.110 117 E HA -0.479 3.907 4.350 0.061 0.000 0.193 117 E C 2.357 178.934 176.600 -0.039 0.000 0.988 117 E CA 2.996 59.435 56.400 0.064 0.000 0.804 117 E CB -0.234 29.525 29.700 0.099 0.000 0.745 117 E HN -0.037 8.476 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 -0.375 3.949 4.340 -0.027 0.000 0.208 118 L C 1.641 178.463 176.870 -0.079 0.000 1.077 118 L CA 3.135 57.953 54.840 -0.037 0.000 0.747 118 L CB -0.235 41.813 42.059 -0.017 0.000 0.896 118 L HN -0.311 7.845 8.230 0.011 0.080 0.432 119 Q N -1.326 118.396 119.800 -0.129 0.000 2.084 119 Q HA -0.349 3.927 4.340 -0.106 0.000 0.202 119 Q C 2.135 178.026 176.000 -0.181 0.000 0.978 119 Q CA 2.809 58.516 55.803 -0.160 0.000 0.844 119 Q CB -0.135 28.471 28.738 -0.220 0.000 0.898 119 Q HN -0.286 7.822 8.270 -0.132 0.083 0.426 120 K N -2.091 118.162 120.400 -0.245 0.000 2.097 120 K HA -0.218 3.990 4.320 -0.186 0.000 0.206 120 K C 2.740 179.282 176.600 -0.097 0.000 1.049 120 K CA 2.144 58.320 56.287 -0.185 0.000 0.933 120 K CB -0.069 32.322 32.500 -0.182 0.000 0.717 120 K HN -0.536 7.524 8.250 -0.316 0.000 0.442 121 L N -1.671 119.506 121.223 -0.076 0.000 2.012 121 L HA -0.307 4.011 4.340 -0.036 0.000 0.210 121 L C 0.775 177.619 176.870 -0.044 0.000 1.073 121 L CA 2.517 57.330 54.840 -0.045 0.000 0.748 121 L CB 0.199 42.239 42.059 -0.033 0.000 0.891 121 L HN -0.469 7.615 8.230 -0.086 0.095 0.431 122 N N -4.263 114.406 118.700 -0.051 0.000 2.757 122 N HA 0.045 4.763 4.740 -0.036 0.000 0.296 122 N C -1.395 174.083 175.510 -0.053 0.000 1.874 122 N CA -0.845 52.179 53.050 -0.043 0.000 0.885 122 N CB 0.168 38.635 38.487 -0.033 0.000 1.242 122 N HN -0.732 7.611 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 -0.072 0.031 0.327 123 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 123 S CB 0.000 63.143 63.200 -0.096 0.000 0.593 123 S HN 0.000 8.272 8.310 -0.063 0.000 0.517