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_B 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 1.671 121.468 119.800 -0.004 0.000 2.352 2 Q HA 0.061 4.399 4.340 -0.003 0.000 0.260 2 Q C -0.324 175.673 176.000 -0.004 0.000 0.976 2 Q CA -0.014 55.786 55.803 -0.004 0.000 0.881 2 Q CB 1.154 29.889 28.738 -0.005 0.000 1.235 2 Q HN 0.082 8.350 8.270 -0.005 0.000 0.419 3 S N 4.050 119.748 115.700 -0.003 0.000 3.697 3 S HA 0.115 4.583 4.470 -0.004 0.000 0.207 3 S C 0.168 174.766 174.600 -0.004 0.000 1.459 3 S CA -1.242 56.956 58.200 -0.003 0.000 1.122 3 S CB -0.847 62.352 63.200 -0.002 0.000 1.311 3 S HN 0.437 8.745 8.310 -0.003 0.000 0.487 4 R N 2.167 122.663 120.500 -0.006 0.000 2.075 4 R HA -0.284 4.052 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 3.264 59.359 56.100 -0.008 0.000 0.963 4 R CB -0.073 30.220 30.300 -0.011 0.000 0.858 4 R HN -0.382 7.812 8.270 -0.006 0.073 0.435 5 T N -0.385 114.165 114.554 -0.007 0.000 2.746 5 T HA -0.289 4.057 4.350 -0.007 0.000 0.267 5 T C 1.504 176.202 174.700 -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 -0.124 8.112 8.240 -0.007 0.000 0.444 6 L N 0.986 122.208 121.223 -0.003 0.000 2.017 6 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 6 L C 1.263 178.132 176.870 -0.001 0.000 1.073 6 L CA 2.914 57.753 54.840 -0.001 0.000 0.745 6 L CB -0.389 41.669 42.059 -0.001 0.000 0.894 6 L HN -0.516 7.712 8.230 -0.003 0.000 0.432 7 L N -2.031 119.191 121.223 -0.001 0.000 2.079 7 L HA -0.514 3.827 4.340 0.002 0.000 0.210 7 L C 1.768 178.638 176.870 0.000 0.000 1.081 7 L CA 3.457 58.297 54.840 0.000 0.000 0.752 7 L CB -0.875 41.183 42.059 -0.000 0.000 0.896 7 L HN -0.492 7.667 8.230 -0.002 0.069 0.433 8 A N -1.349 121.470 122.820 -0.002 0.000 1.908 8 A HA -0.326 3.993 4.320 -0.001 0.000 0.218 8 A C 2.235 179.819 177.584 0.000 0.000 1.181 8 A CA 3.416 55.452 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 0.314 8.367 8.150 -0.003 0.095 0.445 9 G N -1.491 107.310 108.800 0.000 0.000 2.404 9 G HA2 -0.303 3.847 3.960 0.001 0.000 0.215 9 G HA3 -0.303 3.658 3.960 0.001 0.000 0.215 9 G C 1.236 176.138 174.900 0.003 0.000 1.174 9 G CA 1.728 46.829 45.100 0.001 0.000 0.780 9 G HN -0.394 7.806 8.290 -0.001 0.090 0.537 10 I N 2.648 123.219 120.570 0.003 0.000 2.179 10 I HA -0.557 3.615 4.170 0.004 0.000 0.242 10 I C 1.728 177.848 176.117 0.005 0.000 1.088 10 I CA 3.930 65.233 61.300 0.004 0.000 1.357 10 I CB -0.010 37.993 38.000 0.004 0.000 1.051 10 I HN 0.034 8.184 8.210 0.002 0.061 0.409 11 V N 0.594 120.511 119.914 0.006 0.000 2.332 11 V HA -0.430 3.855 4.120 0.010 -0.159 0.248 11 V C 2.424 178.523 176.094 0.008 0.000 1.055 11 V CA 4.033 66.338 62.300 0.009 0.000 1.038 11 V CB -0.421 31.408 31.823 0.010 0.000 0.651 11 V HN 0.520 8.597 8.190 0.005 0.116 0.450 12 Q N -1.218 118.586 119.800 0.007 0.000 2.124 12 Q HA -0.400 3.944 4.340 0.008 0.000 0.202 12 Q C 2.498 178.501 176.000 0.006 0.000 0.977 12 Q CA 3.234 59.040 55.803 0.006 0.000 0.850 12 Q CB -0.283 28.458 28.738 0.005 0.000 0.901 12 Q HN -0.302 7.971 8.270 0.005 0.000 0.429 13 Q N 0.457 120.260 119.800 0.005 0.000 2.096 13 Q HA -0.326 4.181 4.340 0.005 -0.164 0.204 13 Q C 2.500 178.504 176.000 0.006 0.000 0.982 13 Q CA 2.879 58.685 55.803 0.005 0.000 0.850 13 Q CB -0.535 28.206 28.738 0.005 0.000 0.901 13 Q HN 0.010 8.190 8.270 0.005 0.093 0.422 14 Q N -1.019 118.785 119.800 0.007 0.000 2.084 14 Q HA -0.431 3.913 4.340 0.006 0.000 0.202 14 Q C 2.241 178.245 176.000 0.007 0.000 0.978 14 Q CA 3.179 58.986 55.803 0.007 0.000 0.844 14 Q CB -0.286 28.456 28.738 0.008 0.000 0.898 14 Q HN -0.372 7.902 8.270 0.007 0.000 0.426 15 Q N 0.096 119.900 119.800 0.008 0.000 2.084 15 Q HA -0.415 3.930 4.340 0.008 0.000 0.202 15 Q C 2.397 178.401 176.000 0.006 0.000 0.978 15 Q CA 3.339 59.147 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 -0.491 7.706 8.270 0.008 0.078 0.426 16 Q N -0.587 119.217 119.800 0.006 0.000 2.084 16 Q HA -0.307 4.036 4.340 0.005 0.000 0.202 16 Q C 2.811 178.815 176.000 0.005 0.000 0.978 16 Q CA 3.170 58.976 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 -0.421 7.852 8.270 0.006 0.000 0.426 17 L N -0.902 120.324 121.223 0.006 0.000 2.046 17 L HA -0.358 3.985 4.340 0.006 0.000 0.208 17 L C 2.177 179.051 176.870 0.005 0.000 1.077 17 L CA 2.920 57.763 54.840 0.006 0.000 0.747 17 L CB -0.357 41.705 42.059 0.006 0.000 0.896 17 L HN -0.253 7.903 8.230 0.006 0.077 0.432 18 L N -0.741 120.485 121.223 0.005 0.000 2.046 18 L HA -0.456 3.886 4.340 0.004 0.000 0.208 18 L C 1.451 178.324 176.870 0.004 0.000 1.077 18 L CA 3.345 58.188 54.840 0.005 0.000 0.747 18 L CB -0.607 41.454 42.059 0.005 0.000 0.896 18 L HN -0.027 8.131 8.230 0.006 0.075 0.432 19 D N -0.982 119.420 120.400 0.004 0.000 2.097 19 D HA -0.303 4.339 4.640 0.003 0.000 0.195 19 D C 2.442 178.744 176.300 0.004 0.000 0.989 19 D CA 3.433 57.435 54.000 0.004 0.000 0.827 19 D CB -0.288 40.514 40.800 0.004 0.000 0.966 19 D HN -0.438 7.935 8.370 0.005 0.000 0.456 20 V N 0.509 120.426 119.914 0.005 0.000 2.332 20 V HA -0.443 3.681 4.120 0.007 0.000 0.248 20 V C 2.221 178.319 176.094 0.007 0.000 1.055 20 V CA 4.074 66.378 62.300 0.006 0.000 1.038 20 V CB -0.240 31.587 31.823 0.007 0.000 0.651 20 V HN -0.450 7.743 8.190 0.005 0.000 0.450 21 V N 0.655 120.573 119.914 0.006 0.000 2.332 21 V HA -0.461 3.826 4.120 0.007 -0.162 0.248 21 V C 2.011 178.108 176.094 0.005 0.000 1.055 21 V CA 4.315 66.618 62.300 0.006 0.000 1.038 21 V CB -0.585 31.241 31.823 0.005 0.000 0.651 21 V HN -0.232 7.880 8.190 0.006 0.082 0.450 22 K N -0.605 119.798 120.400 0.004 0.000 2.057 22 K HA -0.372 3.949 4.320 0.001 0.000 0.207 22 K C 2.206 178.808 176.600 0.003 0.000 1.049 22 K CA 3.363 59.651 56.287 0.002 0.000 0.931 22 K CB -0.252 32.248 32.500 0.000 0.000 0.714 22 K HN -0.297 7.868 8.250 0.004 0.087 0.440 23 R N -1.997 118.506 120.500 0.005 0.000 2.081 23 R HA -0.282 4.061 4.340 0.005 0.000 0.235 23 R C 2.836 179.142 176.300 0.011 0.000 1.131 23 R CA 2.779 58.883 56.100 0.007 0.000 0.960 23 R CB -0.638 29.666 30.300 0.007 0.000 0.856 23 R HN -0.102 8.088 8.270 0.005 0.083 0.436 24 Q N -0.765 119.042 119.800 0.012 0.000 2.096 24 Q HA -0.367 3.984 4.340 0.020 0.000 0.204 24 Q C 2.436 178.446 176.000 0.017 0.000 0.982 24 Q CA 3.266 59.079 55.803 0.016 0.000 0.850 24 Q CB -0.444 28.304 28.738 0.015 0.000 0.901 24 Q HN -0.078 8.113 8.270 0.010 0.085 0.422 25 Q N 0.134 119.941 119.800 0.011 0.000 2.061 25 Q HA -0.350 3.995 4.340 0.009 0.000 0.204 25 Q C 2.358 178.365 176.000 0.012 0.000 0.984 25 Q CA 3.048 58.856 55.803 0.008 0.000 0.846 25 Q CB -0.541 28.198 28.738 0.001 0.000 0.902 25 Q HN -0.423 7.757 8.270 0.008 0.095 0.421 26 E N -0.294 119.912 120.200 0.009 0.000 2.077 26 E HA -0.368 3.986 4.350 0.007 0.000 0.193 26 E C 2.647 179.260 176.600 0.021 0.000 0.989 26 E CA 2.819 59.225 56.400 0.010 0.000 0.800 26 E CB -0.092 29.610 29.700 0.002 0.000 0.746 26 E HN -0.617 7.747 8.360 0.007 0.000 0.452 27 L N 0.322 121.560 121.223 0.025 0.000 2.046 27 L HA -0.290 4.072 4.340 0.037 0.000 0.208 27 L C 1.464 178.366 176.870 0.055 0.000 1.077 27 L CA 2.955 57.818 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 -0.057 8.185 8.230 0.020 0.000 0.432 28 L N -1.597 119.655 121.223 0.049 0.000 2.046 28 L HA -0.415 3.969 4.340 0.074 0.000 0.208 28 L C 2.886 179.806 176.870 0.083 0.000 1.077 28 L CA 3.170 58.047 54.840 0.063 0.000 0.747 28 L CB -0.627 41.458 42.059 0.043 0.000 0.896 28 L HN 0.314 8.379 8.230 0.037 0.187 0.432 29 R N -1.019 119.521 120.500 0.067 0.000 2.081 29 R HA -0.355 4.040 4.340 0.093 0.000 0.235 29 R C 2.493 178.876 176.300 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 0.049 0.000 0.856 29 R HN -0.487 7.721 8.270 0.047 0.089 0.436 30 L N -2.296 118.996 121.223 0.115 0.000 2.046 30 L HA -0.323 4.116 4.340 0.164 0.000 0.208 30 L C 1.950 178.962 176.870 0.237 0.000 1.077 30 L CA 2.948 57.883 54.840 0.157 0.000 0.747 30 L CB -0.544 41.572 42.059 0.095 0.000 0.896 30 L HN -0.430 7.761 8.230 0.080 0.087 0.432 31 T N -0.897 113.765 114.554 0.179 0.000 2.821 31 T HA -0.357 4.096 4.350 0.173 0.000 0.267 31 T C 1.917 176.744 174.700 0.211 0.000 1.046 31 T CA 3.546 65.751 62.100 0.176 0.000 1.139 31 T CB -0.583 68.366 68.868 0.134 0.000 0.871 31 T HN -0.350 7.893 8.240 0.139 0.080 0.454 32 V N 2.721 122.774 119.914 0.232 0.000 2.343 32 V HA -0.292 4.020 4.120 0.319 0.000 0.247 32 V C 1.340 177.613 176.094 0.298 0.000 1.051 32 V CA 4.799 67.270 62.300 0.286 0.000 1.036 32 V CB -0.818 31.158 31.823 0.255 0.000 0.654 32 V HN -0.219 8.015 8.190 0.201 0.076 0.451 33 W N 0.237 121.611 121.300 0.123 0.000 2.358 33 W HA -0.354 4.375 4.660 0.115 0.000 0.303 33 W C 1.688 178.261 176.519 0.090 0.000 1.208 33 W CA 4.453 61.859 57.345 0.101 0.000 1.274 33 W CB -0.239 29.261 29.460 0.067 0.000 1.138 33 W HN -0.090 8.337 8.180 0.420 0.005 0.515 34 G N -2.510 106.348 108.800 0.097 0.000 2.446 34 G HA2 -0.509 3.210 3.960 -0.403 0.000 0.217 34 G HA3 -0.509 3.467 3.960 0.026 0.000 0.217 34 G C 1.097 175.887 174.900 -0.185 0.000 1.168 34 G CA 2.497 47.516 45.100 -0.135 0.000 0.771 34 G HN -0.350 8.050 8.290 0.318 0.080 0.551 35 T N 4.104 118.637 114.554 -0.035 0.000 2.708 35 T HA -0.408 3.908 4.350 -0.057 0.000 0.266 35 T C 2.174 176.812 174.700 -0.103 0.000 1.037 35 T CA 4.748 66.832 62.100 -0.025 0.000 1.146 35 T CB -0.472 68.461 68.868 0.108 0.000 0.865 35 T HN -0.606 7.671 8.240 0.061 0.000 0.435 36 K N 0.918 121.279 120.400 -0.066 0.000 2.097 36 K HA -0.331 3.936 4.320 -0.087 0.000 0.206 36 K C 2.367 178.783 176.600 -0.306 0.000 1.049 36 K CA 3.485 59.703 56.287 -0.116 0.000 0.933 36 K CB -0.355 32.147 32.500 0.004 0.000 0.717 36 K HN -0.246 8.017 8.250 0.022 0.000 0.442 37 N N -0.025 118.336 118.700 -0.566 0.000 2.104 37 N HA -0.266 4.141 4.740 -0.555 0.000 0.190 37 N C 2.423 177.711 175.510 -0.369 0.000 1.024 37 N CA 3.252 55.909 53.050 -0.656 0.000 0.853 37 N CB 0.147 37.915 38.487 -1.198 0.000 1.008 37 N HN 0.221 8.004 8.380 -0.672 0.194 0.424 38 L N -0.015 121.026 121.223 -0.302 0.000 2.046 38 L HA -0.422 3.811 4.340 -0.178 0.000 0.208 38 L C 1.710 178.463 176.870 -0.194 0.000 1.077 38 L CA 3.202 57.920 54.840 -0.203 0.000 0.747 38 L CB -0.474 41.488 42.059 -0.163 0.000 0.896 38 L HN 0.192 8.151 8.230 -0.317 0.081 0.432 39 Q N -0.774 118.887 119.800 -0.232 0.000 2.084 39 Q HA -0.384 3.812 4.340 -0.240 0.000 0.202 39 Q C 2.152 178.040 176.000 -0.186 0.000 0.978 39 Q CA 3.763 59.420 55.803 -0.244 0.000 0.844 39 Q CB -0.118 28.421 28.738 -0.330 0.000 0.898 39 Q HN -0.411 7.620 8.270 -0.250 0.089 0.426 40 T N -0.338 114.112 114.554 -0.173 0.000 2.746 40 T HA -0.318 3.966 4.350 -0.110 0.000 0.267 40 T C 2.147 176.794 174.700 -0.090 0.000 1.039 40 T CA 3.615 65.643 62.100 -0.120 0.000 1.142 40 T CB -0.601 68.203 68.868 -0.108 0.000 0.866 40 T HN -0.471 7.556 8.240 -0.203 0.091 0.444 41 R N 0.993 121.436 120.500 -0.096 0.000 2.081 41 R HA -0.290 4.034 4.340 -0.026 0.000 0.235 41 R C 2.433 178.707 176.300 -0.043 0.000 1.131 41 R CA 3.255 59.322 56.100 -0.055 0.000 0.960 41 R CB -0.243 30.019 30.300 -0.064 0.000 0.856 41 R HN -0.646 7.545 8.270 -0.130 0.000 0.436 42 V N -0.360 119.508 119.914 -0.076 0.000 2.343 42 V HA -0.425 3.668 4.120 -0.045 0.000 0.247 42 V C 1.738 177.796 176.094 -0.060 0.000 1.051 42 V CA 4.415 66.674 62.300 -0.069 0.000 1.036 42 V CB -0.434 31.323 31.823 -0.109 0.000 0.654 42 V HN 0.136 8.180 8.190 -0.105 0.083 0.451 43 T N -0.526 113.978 114.554 -0.082 0.000 2.720 43 T HA -0.393 4.070 4.350 -0.091 -0.168 0.268 43 T C 1.632 176.298 174.700 -0.056 0.000 1.037 43 T CA 3.789 65.840 62.100 -0.082 0.000 1.144 43 T CB -0.866 67.944 68.868 -0.096 0.000 0.864 43 T HN 0.084 8.188 8.240 -0.101 0.075 0.444 44 A N 1.090 123.897 122.820 -0.021 0.000 1.902 44 A HA -0.274 4.010 4.320 -0.059 0.000 0.217 44 A C 1.977 179.630 177.584 0.116 0.000 1.181 44 A CA 2.882 54.934 52.037 0.026 0.000 0.623 44 A CB -0.897 18.170 19.000 0.112 0.000 0.818 44 A HN -0.546 7.584 8.150 -0.023 0.006 0.443 45 I N -1.834 118.818 120.570 0.137 0.000 2.286 45 I HA -0.643 3.736 4.170 0.349 0.000 0.248 45 I C 1.922 178.099 176.117 0.101 0.000 1.115 45 I CA 4.216 65.624 61.300 0.179 0.000 1.392 45 I CB -0.238 37.808 38.000 0.077 0.000 1.065 45 I HN -0.355 7.826 8.210 0.073 0.073 0.418 46 E N -0.213 119.995 120.200 0.012 0.000 2.118 46 E HA -0.445 3.900 4.350 -0.009 0.000 0.195 46 E C 2.510 179.077 176.600 -0.056 0.000 0.992 46 E CA 3.638 60.023 56.400 -0.025 0.000 0.804 46 E CB -0.540 29.124 29.700 -0.059 0.000 0.741 46 E HN -0.054 8.206 8.360 -0.005 0.097 0.458 47 K N -0.996 119.328 120.400 -0.127 0.000 2.057 47 K HA -0.290 3.932 4.320 -0.164 0.000 0.207 47 K C 2.643 179.101 176.600 -0.236 0.000 1.049 47 K CA 3.356 59.504 56.287 -0.231 0.000 0.931 47 K CB -0.072 32.198 32.500 -0.383 0.000 0.714 47 K HN -0.634 7.453 8.250 -0.123 0.088 0.440 48 Y N -0.891 119.402 120.300 -0.011 0.000 2.263 48 Y HA -0.190 4.513 4.550 0.005 -0.149 0.292 48 Y C 2.621 178.525 175.900 0.006 0.000 1.130 48 Y CA 2.544 60.644 58.100 -0.000 0.000 1.179 48 Y CB -0.307 38.152 38.460 -0.002 0.000 0.998 48 Y HN -0.595 7.523 8.280 -0.141 0.077 0.532 49 L N -1.351 119.955 121.223 0.139 0.000 2.083 49 L HA -0.544 3.857 4.340 0.102 0.000 0.209 49 L C 1.753 178.657 176.870 0.056 0.000 1.083 49 L CA 3.344 58.236 54.840 0.086 0.000 0.752 49 L CB -0.456 41.635 42.059 0.052 0.000 0.899 49 L HN 0.723 8.844 8.230 0.128 0.186 0.433 50 K N -0.704 119.707 120.400 0.018 0.000 2.057 50 K HA -0.446 3.870 4.320 -0.006 0.000 0.207 50 K C 1.954 178.573 176.600 0.032 0.000 1.049 50 K CA 3.675 59.962 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 -0.327 7.918 8.250 -0.000 0.005 0.440 51 D N -1.005 119.424 120.400 0.049 0.000 2.117 51 D HA -0.229 4.451 4.640 0.067 0.000 0.197 51 D C 2.838 179.202 176.300 0.108 0.000 0.987 51 D CA 3.145 57.195 54.000 0.084 0.000 0.829 51 D CB -0.538 40.334 40.800 0.120 0.000 0.961 51 D HN -0.622 7.678 8.370 0.040 0.094 0.460 52 Q N -1.345 118.522 119.800 0.112 0.000 2.096 52 Q HA -0.287 4.127 4.340 0.124 0.000 0.204 52 Q C 1.358 177.425 176.000 0.111 0.000 0.982 52 Q CA 2.549 58.420 55.803 0.114 0.000 0.850 52 Q CB -0.651 28.150 28.738 0.104 0.000 0.901 52 Q HN -0.429 7.812 8.270 0.112 0.096 0.422 53 A N -3.156 119.726 122.820 0.103 0.000 1.940 53 A HA -0.275 4.133 4.320 0.147 0.000 0.219 53 A C 1.848 179.486 177.584 0.091 0.000 1.176 53 A CA 2.444 54.551 52.037 0.116 0.000 0.631 53 A CB -0.311 18.750 19.000 0.101 0.000 0.814 53 A HN -0.726 7.389 8.150 0.089 0.089 0.446 54 Q N -1.009 118.835 119.800 0.074 0.000 2.135 54 Q HA -0.284 4.071 4.340 0.025 0.000 0.204 54 Q C 0.736 176.766 176.000 0.051 0.000 0.981 54 Q CA 1.887 57.721 55.803 0.051 0.000 0.856 54 Q CB 0.406 29.181 28.738 0.063 0.000 0.902 54 Q HN -0.782 7.433 8.270 0.075 0.101 0.425 55 L N -1.605 119.690 121.223 0.121 0.000 2.500 55 L HA -0.280 4.208 4.340 0.247 0.000 0.272 55 L C -0.815 176.105 176.870 0.084 0.000 1.149 55 L CA 1.093 56.043 54.840 0.182 0.000 0.897 55 L CB -0.900 41.304 42.059 0.241 0.000 1.178 55 L HN -0.548 7.657 8.230 0.131 0.103 0.473 56 N N 4.211 122.897 118.700 -0.023 0.000 3.013 56 N HA 0.063 4.813 4.740 0.017 0.000 0.250 56 N C -0.929 174.555 175.510 -0.042 0.000 0.997 56 N CA 0.203 53.232 53.050 -0.036 0.000 1.052 56 N CB 2.087 40.525 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 0.884 123.600 122.820 -0.172 0.000 2.485 57 A HA 0.303 4.655 4.320 0.053 0.000 0.285 57 A C -1.594 175.859 177.584 -0.218 0.000 1.045 57 A CA 0.356 52.343 52.037 -0.082 0.000 0.792 57 A CB 1.117 20.091 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 2.221 123.515 121.300 -0.009 0.000 2.361 58 W HA 0.069 4.665 4.660 -0.106 0.000 0.309 58 W C 1.113 177.627 176.519 -0.008 0.000 1.122 58 W CA -0.074 57.245 57.345 -0.042 0.000 1.208 58 W CB 0.798 30.244 29.460 -0.024 0.000 1.246 58 W HN 0.125 8.506 8.180 0.335 0.000 0.490 59 G N 1.300 110.161 108.800 0.102 0.000 2.203 59 G HA2 -0.414 3.358 3.960 -0.312 0.000 0.263 59 G HA3 -0.414 3.670 3.960 0.207 0.000 0.263 59 G C -0.014 174.917 174.900 0.052 0.000 1.012 59 G CA 0.196 45.287 45.100 -0.015 0.000 0.749 59 G HN 0.354 8.626 8.290 -0.031 0.000 0.512 60 A N -1.375 121.480 122.820 0.059 0.000 2.268 60 A HA -0.164 4.253 4.320 0.161 0.000 0.221 60 A C -0.935 176.680 177.584 0.052 0.000 1.287 60 A CA 0.733 52.824 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 -0.037 8.089 8.150 0.027 0.040 0.487 61 A N -2.616 120.174 122.820 -0.051 0.000 2.550 61 A HA 0.174 4.510 4.320 0.026 0.000 0.282 61 A C -1.860 175.568 177.584 -0.261 0.000 1.071 61 A CA -0.025 51.966 52.037 -0.077 0.000 0.838 61 A CB 0.989 19.931 19.000 -0.097 0.000 1.361 61 A HN -0.599 7.282 8.150 -0.195 0.152 0.408 62 F N 0.271 120.244 119.950 0.040 0.000 2.683 62 F HA 0.183 4.737 4.527 0.046 0.000 0.306 62 F C -0.094 175.716 175.800 0.016 0.000 1.102 62 F CA 0.664 58.686 58.000 0.036 0.000 1.244 62 F CB 1.466 40.490 39.000 0.040 0.000 1.029 62 F HN 0.107 8.552 8.300 0.242 0.000 0.545 63 R N -1.536 119.035 120.500 0.119 0.000 2.592 63 R HA 0.089 4.474 4.340 0.075 0.000 0.439 63 R C -1.698 174.611 176.300 0.014 0.000 0.995 63 R CA 0.155 56.297 56.100 0.070 0.000 1.141 63 R CB 0.277 30.622 30.300 0.075 0.000 1.495 63 R HN -0.279 7.972 8.270 0.078 0.066 0.579 64 Q N -1.459 118.326 119.800 -0.026 0.000 2.418 64 Q HA 0.215 4.527 4.340 -0.047 0.000 0.282 64 Q C -0.935 174.990 176.000 -0.126 0.000 1.044 64 Q CA -0.738 55.026 55.803 -0.064 0.000 0.813 64 Q CB 3.330 32.029 28.738 -0.065 0.000 1.428 64 Q HN -0.424 7.764 8.270 -0.036 0.061 0.402 65 V N 1.232 121.069 119.914 -0.129 0.000 2.584 65 V HA 0.085 4.073 4.120 -0.221 0.000 0.319 65 V C -1.045 174.903 176.094 -0.243 0.000 1.363 65 V CA -0.005 62.186 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 0.455 8.588 8.190 -0.096 0.000 0.553 66 A N 2.618 125.238 122.820 -0.333 0.000 2.606 66 A HA 0.296 4.439 4.320 -0.295 0.000 0.293 66 A C -2.009 175.318 177.584 -0.428 0.000 1.082 66 A CA -0.294 51.554 52.037 -0.314 0.000 0.685 66 A CB 2.246 21.154 19.000 -0.154 0.000 1.284 66 A HN -0.476 7.401 8.150 -0.344 0.067 0.408 67 H N -0.078 118.930 119.070 -0.104 0.000 2.589 67 H HA 0.210 4.675 4.556 -0.151 0.000 0.351 67 H C -0.606 174.642 175.328 -0.133 0.000 1.074 67 H CA -0.580 55.384 56.048 -0.141 0.000 1.203 67 H CB 2.686 32.347 29.762 -0.168 0.000 1.558 67 H HN 0.256 8.465 8.280 -0.120 0.000 0.522 68 T N 3.586 118.139 114.554 -0.001 0.000 2.727 68 T HA 0.043 4.372 4.350 -0.035 0.000 0.298 68 T C -0.461 174.182 174.700 -0.094 0.000 0.942 68 T CA -0.724 61.349 62.100 -0.045 0.000 0.997 68 T CB 0.370 69.213 68.868 -0.043 0.000 0.917 68 T HN 0.126 8.370 8.240 0.006 0.000 0.487 69 T N 8.089 122.595 114.554 -0.079 0.000 2.770 69 T HA 0.144 4.401 4.350 -0.155 0.000 0.283 69 T C -1.463 173.209 174.700 -0.045 0.000 0.988 69 T CA -1.078 60.962 62.100 -0.101 0.000 0.957 69 T CB 0.501 69.311 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 9.511 129.407 119.914 -0.030 0.000 2.315 70 V HA 0.291 4.435 4.120 0.039 0.000 0.265 70 V C -1.850 174.289 176.094 0.075 0.000 1.019 70 V CA -2.969 59.348 62.300 0.028 0.000 0.824 70 V CB 1.989 33.824 31.823 0.020 0.000 1.072 70 V HN 0.461 9.061 8.190 -0.055 -0.443 0.448 71 P HA 0.121 4.665 4.420 0.082 -0.075 0.214 71 P C -1.684 175.694 177.300 0.131 0.000 1.826 71 P CA -1.503 61.646 63.100 0.081 0.000 0.977 71 P CB -1.710 30.009 31.700 0.032 0.000 1.930 72 W N 2.697 123.993 121.300 -0.005 0.000 2.251 72 W HA -0.072 4.587 4.660 -0.002 0.000 0.327 72 W C -1.924 174.598 176.519 0.006 0.000 1.361 72 W CA -0.995 56.350 57.345 -0.000 0.000 1.234 72 W CB -0.631 28.829 29.460 0.000 0.000 1.212 72 W HN -0.563 7.744 8.180 0.316 0.063 0.557 73 P HA -0.093 4.150 4.420 -0.295 0.000 0.267 73 P C -1.923 175.110 177.300 -0.443 0.000 1.175 73 P CA 0.598 63.375 63.100 -0.538 0.000 0.763 73 P CB 0.287 31.560 31.700 -0.711 0.000 0.795 74 N N 0.645 119.219 118.700 -0.209 0.000 2.804 74 N HA -0.042 4.689 4.740 -0.016 0.000 0.250 74 N C -1.074 174.399 175.510 -0.062 0.000 1.024 74 N CA 0.493 53.504 53.050 -0.065 0.000 0.995 74 N CB 1.315 39.814 38.487 0.021 0.000 1.690 74 N HN 0.145 8.419 8.380 -0.177 0.000 0.515 75 A N 0.905 123.689 122.820 -0.060 0.000 2.276 75 A HA 0.155 4.463 4.320 -0.019 0.000 0.300 75 A C -0.887 176.666 177.584 -0.052 0.000 1.235 75 A CA -0.614 51.399 52.037 -0.040 0.000 0.867 75 A CB 0.185 19.164 19.000 -0.035 0.000 1.137 75 A HN -0.137 7.973 8.150 -0.066 0.000 0.527 76 S N 3.038 118.728 115.700 -0.016 0.000 2.405 76 S HA 0.020 4.489 4.470 -0.001 0.000 0.291 76 S C -0.258 174.376 174.600 0.057 0.000 1.137 76 S CA -0.489 57.732 58.200 0.034 0.000 1.061 76 S CB 0.264 63.518 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 6.675 127.903 121.223 0.008 0.000 2.349 77 L HA 0.107 4.386 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 -0.275 54.513 54.840 -0.086 0.000 0.820 77 L CB 0.378 42.375 42.059 -0.104 0.000 1.135 77 L HN -0.192 8.036 8.230 -0.002 0.000 0.445 78 T N 4.085 118.390 114.554 -0.416 0.000 2.738 78 T HA 0.322 3.473 4.350 -1.997 0.000 0.298 78 T C -0.865 173.375 174.700 -0.766 0.000 0.962 78 T CA -2.750 58.718 62.100 -1.054 0.000 0.972 78 T CB 0.558 68.886 68.868 -0.899 0.000 0.928 78 T HN -0.035 8.024 8.240 -0.302 0.000 0.474 79 P HA 0.164 4.417 4.420 -0.278 0.000 0.215 79 P C -1.175 175.954 177.300 -0.286 0.000 1.144 79 P CA 0.945 63.833 63.100 -0.353 0.000 0.874 79 P CB 1.157 32.736 31.700 -0.201 0.000 0.796 80 K N -3.057 117.177 120.400 -0.277 0.000 2.412 80 K HA 0.062 4.335 4.320 -0.080 0.000 0.201 80 K C 1.883 178.456 176.600 -0.045 0.000 1.275 80 K CA 0.850 57.082 56.287 -0.092 0.000 0.910 80 K CB 0.236 32.757 32.500 0.034 0.000 1.346 80 K HN -0.066 7.976 8.250 -0.347 0.000 0.490 81 W N -1.205 120.109 121.300 0.024 0.000 2.353 81 W HA -0.190 4.491 4.660 0.036 0.000 0.319 81 W C 1.064 177.613 176.519 0.050 0.000 1.207 81 W CA 2.798 60.163 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 -0.146 8.143 8.180 0.181 0.000 0.478 82 N N 1.760 120.085 118.700 -0.626 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 2.239 55.186 53.050 -0.171 0.000 0.866 82 N CB -0.182 38.159 38.487 -0.243 0.000 0.985 82 N HN -0.603 6.497 8.380 -2.134 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 0.056 0.000 1.031 83 N CA 3.946 56.944 53.050 -0.087 0.000 0.852 83 N CB 0.209 38.598 38.487 -0.164 0.000 1.018 83 N HN -0.092 7.986 8.380 -0.504 0.000 0.423 84 E N -0.418 119.798 120.200 0.027 0.000 2.077 84 E HA -0.283 4.316 4.350 0.077 -0.203 0.193 84 E C 2.255 178.932 176.600 0.129 0.000 0.989 84 E CA 3.083 59.531 56.400 0.079 0.000 0.800 84 E CB -0.056 29.686 29.700 0.070 0.000 0.746 84 E HN -0.029 8.187 8.360 -0.037 0.121 0.452 85 T N -0.137 114.507 114.554 0.149 0.000 2.746 85 T HA -0.308 4.126 4.350 0.141 0.000 0.267 85 T C 1.568 176.401 174.700 0.222 0.000 1.039 85 T CA 3.154 65.358 62.100 0.173 0.000 1.142 85 T CB -0.508 68.472 68.868 0.187 0.000 0.866 85 T HN -0.577 7.742 8.240 0.132 0.000 0.444 86 W N 2.336 123.680 121.300 0.072 0.000 2.363 86 W HA -0.447 4.303 4.660 0.150 0.000 0.296 86 W C 1.228 177.879 176.519 0.220 0.000 1.212 86 W CA 3.458 60.879 57.345 0.127 0.000 1.260 86 W CB 0.248 29.729 29.460 0.036 0.000 1.131 86 W HN 0.140 8.459 8.180 0.356 0.076 0.530 87 Q N -1.574 118.386 119.800 0.267 0.000 2.084 87 Q HA -0.470 3.976 4.340 0.177 0.000 0.202 87 Q C 2.375 178.421 176.000 0.076 0.000 0.978 87 Q CA 3.463 59.360 55.803 0.157 0.000 0.844 87 Q CB -0.208 28.607 28.738 0.128 0.000 0.898 87 Q HN -0.318 8.038 8.270 0.285 0.085 0.426 88 E N 0.345 120.599 120.200 0.090 0.000 2.077 88 E HA -0.365 4.025 4.350 0.066 0.000 0.193 88 E C 1.770 178.388 176.600 0.031 0.000 0.989 88 E CA 2.925 59.366 56.400 0.069 0.000 0.800 88 E CB -0.146 29.604 29.700 0.084 0.000 0.746 88 E HN -0.626 7.721 8.360 0.119 0.085 0.452 89 W N 0.214 121.386 121.300 -0.213 0.000 2.355 89 W HA -0.429 4.094 4.660 -0.227 0.000 0.309 89 W C 1.693 178.020 176.519 -0.319 0.000 1.206 89 W CA 4.107 61.246 57.345 -0.342 0.000 1.284 89 W CB 0.119 29.167 29.460 -0.686 0.000 1.145 89 W HN -0.284 7.877 8.180 0.117 0.089 0.502 90 E N -1.139 118.832 120.200 -0.382 0.000 2.077 90 E HA -0.518 3.245 4.350 -0.979 0.000 0.193 90 E C 2.420 178.794 176.600 -0.377 0.000 0.989 90 E CA 3.489 59.580 56.400 -0.515 0.000 0.800 90 E CB -0.281 29.332 29.700 -0.144 0.000 0.746 90 E HN -0.127 8.155 8.360 -0.131 0.000 0.452 91 R N -1.706 118.677 120.500 -0.196 0.000 2.081 91 R HA -0.358 3.841 4.340 -0.236 0.000 0.235 91 R C 2.539 178.814 176.300 -0.041 0.000 1.131 91 R CA 3.387 59.411 56.100 -0.126 0.000 0.960 91 R CB -0.132 30.201 30.300 0.055 0.000 0.856 91 R HN 0.001 8.197 8.270 -0.124 0.000 0.436 92 K N -0.457 119.918 120.400 -0.042 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 59.696 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 -0.279 7.903 8.250 -0.114 0.000 0.440 93 V N -0.058 119.642 119.914 -0.356 0.000 2.343 93 V HA -0.522 3.434 4.120 -0.274 0.000 0.247 93 V C 1.657 177.607 176.094 -0.240 0.000 1.051 93 V CA 4.498 66.585 62.300 -0.356 0.000 1.036 93 V CB -0.543 30.927 31.823 -0.589 0.000 0.654 93 V HN -0.491 7.381 8.190 -0.530 0.000 0.451 94 D N 0.699 120.927 120.400 -0.286 0.000 2.097 94 D HA -0.256 4.236 4.640 -0.247 0.000 0.195 94 D C 2.226 178.354 176.300 -0.286 0.000 0.989 94 D CA 3.078 56.888 54.000 -0.316 0.000 0.827 94 D CB -0.221 40.310 40.800 -0.449 0.000 0.966 94 D HN -0.355 7.733 8.370 -0.326 0.086 0.456 95 F N -0.806 119.078 119.950 -0.110 0.000 2.102 95 F HA -0.328 4.160 4.527 -0.066 0.000 0.298 95 F C 2.576 178.330 175.800 -0.077 0.000 1.105 95 F CA 3.783 61.734 58.000 -0.081 0.000 1.239 95 F CB -0.236 38.718 39.000 -0.076 0.000 0.991 95 F HN -0.286 7.871 8.300 -0.238 0.000 0.474 96 L N -2.411 118.868 121.223 0.094 0.000 2.056 96 L HA -0.478 3.887 4.340 0.042 0.000 0.207 96 L C 1.919 178.782 176.870 -0.011 0.000 1.078 96 L CA 3.130 57.985 54.840 0.025 0.000 0.749 96 L CB -0.597 41.453 42.059 -0.014 0.000 0.901 96 L HN 0.063 8.344 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 -0.470 3.853 4.350 -0.046 0.000 0.192 97 E C 1.942 178.517 176.600 -0.042 0.000 0.991 97 E CA 3.652 60.017 56.400 -0.058 0.000 0.799 97 E CB -0.208 29.438 29.700 -0.091 0.000 0.748 97 E HN 0.484 8.616 8.360 -0.075 0.183 0.449 98 E N 0.044 120.216 120.200 -0.047 0.000 2.051 98 E HA -0.403 3.923 4.350 -0.039 0.000 0.192 98 E C 2.398 178.996 176.600 -0.003 0.000 0.991 98 E CA 2.923 59.304 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 0.098 8.417 8.360 -0.067 0.000 0.449 99 N N -0.038 118.672 118.700 0.017 0.000 2.104 99 N HA -0.269 4.483 4.740 0.019 0.000 0.190 99 N C 2.215 177.727 175.510 0.004 0.000 1.024 99 N CA 3.327 56.388 53.050 0.018 0.000 0.853 99 N CB 0.150 38.653 38.487 0.027 0.000 1.008 99 N HN -0.476 7.922 8.380 0.030 0.000 0.424 100 I N -0.206 120.363 120.570 -0.002 0.000 2.179 100 I HA -0.493 3.675 4.170 -0.002 0.000 0.242 100 I C 1.765 177.878 176.117 -0.007 0.000 1.088 100 I CA 4.155 65.452 61.300 -0.005 0.000 1.357 100 I CB -0.167 37.827 38.000 -0.009 0.000 1.051 100 I HN 0.392 8.601 8.210 -0.003 0.000 0.409 101 T N -0.128 114.419 114.554 -0.011 0.000 2.746 101 T HA -0.398 3.945 4.350 -0.011 0.000 0.267 101 T C 1.715 176.410 174.700 -0.009 0.000 1.039 101 T CA 4.210 66.303 62.100 -0.012 0.000 1.142 101 T CB -0.579 68.278 68.868 -0.018 0.000 0.866 101 T HN -0.100 8.132 8.240 -0.015 0.000 0.444 102 A N 2.051 124.867 122.820 -0.006 0.000 1.877 102 A HA -0.269 4.048 4.320 -0.005 0.000 0.216 102 A C 2.056 179.638 177.584 -0.003 0.000 1.186 102 A CA 3.101 55.136 52.037 -0.003 0.000 0.620 102 A CB -0.899 18.102 19.000 0.001 0.000 0.822 102 A HN 0.022 8.098 8.150 -0.005 0.071 0.443 103 L N -1.784 119.439 121.223 -0.001 0.000 2.046 103 L HA -0.374 3.965 4.340 -0.001 0.000 0.208 103 L C 2.802 179.671 176.870 -0.002 0.000 1.077 103 L CA 2.959 57.798 54.840 -0.001 0.000 0.747 103 L CB -0.331 41.728 42.059 -0.000 0.000 0.896 103 L HN -0.070 8.160 8.230 -0.001 0.000 0.432 104 L N -1.724 119.498 121.223 -0.003 0.000 2.046 104 L HA -0.524 3.815 4.340 -0.002 0.000 0.208 104 L C 2.255 179.123 176.870 -0.004 0.000 1.077 104 L CA 3.380 58.218 54.840 -0.003 0.000 0.747 104 L CB -0.706 41.350 42.059 -0.004 0.000 0.896 104 L HN 0.091 8.319 8.230 -0.003 0.000 0.432 105 E N 0.072 120.269 120.200 -0.005 0.000 2.051 105 E HA -0.371 4.139 4.350 -0.007 -0.164 0.192 105 E C 2.238 178.834 176.600 -0.006 0.000 0.991 105 E CA 2.840 59.236 56.400 -0.007 0.000 0.799 105 E CB -0.473 29.222 29.700 -0.008 0.000 0.748 105 E HN 0.004 8.360 8.360 -0.006 0.000 0.449 106 E N -0.499 119.698 120.200 -0.005 0.000 2.077 106 E HA -0.326 4.020 4.350 -0.007 0.000 0.193 106 E C 2.166 178.764 176.600 -0.003 0.000 0.989 106 E CA 2.839 59.236 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 -0.265 8.092 8.360 -0.005 0.000 0.452 107 A N -0.241 122.578 122.820 -0.001 0.000 1.902 107 A HA -0.355 3.966 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 3.302 55.340 52.037 0.001 0.000 0.623 107 A CB -0.670 18.331 19.000 0.002 0.000 0.818 107 A HN 0.581 8.544 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 2.706 178.706 176.000 -0.001 0.000 0.984 108 Q CA 3.593 59.396 55.803 0.001 0.000 0.846 108 Q CB 0.049 28.785 28.738 -0.002 0.000 0.902 108 Q HN 0.014 8.283 8.270 -0.002 0.000 0.421 109 I N -0.257 120.310 120.570 -0.005 0.000 2.163 109 I HA -0.588 3.574 4.170 -0.014 0.000 0.243 109 I C 1.742 177.855 176.117 -0.007 0.000 1.085 109 I CA 4.573 65.866 61.300 -0.011 0.000 1.347 109 I CB -0.165 37.825 38.000 -0.016 0.000 1.044 109 I HN -0.070 8.136 8.210 -0.006 0.000 0.408 110 Q N -0.430 119.369 119.800 -0.002 0.000 2.084 110 Q HA -0.495 3.846 4.340 0.002 0.000 0.202 110 Q C 2.113 178.121 176.000 0.013 0.000 0.978 110 Q CA 3.521 59.327 55.803 0.004 0.000 0.844 110 Q CB 0.015 28.755 28.738 0.004 0.000 0.898 110 Q HN 0.271 8.539 8.270 -0.003 0.000 0.426 111 Q N 0.524 120.331 119.800 0.012 0.000 2.061 111 Q HA -0.370 3.981 4.340 0.019 0.000 0.204 111 Q C 2.475 178.492 176.000 0.029 0.000 0.984 111 Q CA 3.236 59.050 55.803 0.018 0.000 0.846 111 Q CB -0.390 28.356 28.738 0.014 0.000 0.902 111 Q HN 0.670 8.824 8.270 0.008 0.121 0.421 112 E N -1.436 118.780 120.200 0.027 0.000 2.072 112 E HA -0.298 4.083 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 2.779 59.205 56.400 0.044 0.000 0.801 112 E CB -0.497 29.218 29.700 0.024 0.000 0.750 112 E HN -0.131 8.238 8.360 0.016 0.000 0.452 113 K N -0.518 119.909 120.400 0.044 0.000 2.057 113 K HA -0.298 4.059 4.320 0.063 0.000 0.207 113 K C 2.538 179.205 176.600 0.112 0.000 1.049 113 K CA 2.758 59.083 56.287 0.062 0.000 0.931 113 K CB -0.556 31.952 32.500 0.012 0.000 0.714 113 K HN -0.106 8.086 8.250 0.020 0.070 0.440 114 N N 0.162 118.905 118.700 0.072 0.000 2.120 114 N HA -0.236 4.541 4.740 0.062 0.000 0.188 114 N C 2.216 177.767 175.510 0.069 0.000 1.024 114 N CA 2.765 55.852 53.050 0.062 0.000 0.852 114 N CB -0.377 38.132 38.487 0.037 0.000 1.003 114 N HN 0.048 8.459 8.380 0.051 0.000 0.424 115 M N 0.993 120.637 119.600 0.072 0.000 2.132 115 M HA -0.374 4.124 4.480 0.031 0.000 0.263 115 M C 1.418 177.761 176.300 0.071 0.000 1.065 115 M CA 4.020 59.354 55.300 0.057 0.000 1.122 115 M CB 0.136 32.768 32.600 0.053 0.000 1.365 115 M HN -0.498 7.834 8.290 0.071 0.000 0.411 116 Y N -0.080 120.219 120.300 -0.001 0.000 2.145 116 Y HA -0.602 3.947 4.550 -0.001 0.000 0.286 116 Y C 1.681 177.581 175.900 -0.001 0.000 1.145 116 Y CA 4.393 62.493 58.100 -0.001 0.000 1.148 116 Y CB 0.062 38.521 38.460 -0.001 0.000 0.981 116 Y HN 0.356 8.598 8.280 0.230 0.177 0.507 117 E N -1.473 118.829 120.200 0.170 0.000 2.110 117 E HA -0.478 3.911 4.350 0.064 0.000 0.193 117 E C 2.354 178.931 176.600 -0.038 0.000 0.988 117 E CA 2.989 59.429 56.400 0.066 0.000 0.804 117 E CB -0.234 29.526 29.700 0.100 0.000 0.745 117 E HN -0.048 8.465 8.360 0.255 0.000 0.458 118 L N -0.504 120.705 121.223 -0.024 0.000 2.046 118 L HA -0.375 3.949 4.340 -0.027 0.000 0.208 118 L C 1.643 178.465 176.870 -0.079 0.000 1.077 118 L CA 3.131 57.949 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 -0.332 7.824 8.230 0.011 0.080 0.432 119 Q N -1.333 118.389 119.800 -0.129 0.000 2.084 119 Q HA -0.348 3.929 4.340 -0.106 0.000 0.202 119 Q C 2.133 178.024 176.000 -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 -0.221 0.000 0.898 119 Q HN -0.295 7.813 8.270 -0.132 0.083 0.426 120 K N -2.087 118.166 120.400 -0.245 0.000 2.097 120 K HA -0.218 3.991 4.320 -0.186 0.000 0.206 120 K C 2.737 179.279 176.600 -0.097 0.000 1.049 120 K CA 2.144 58.321 56.287 -0.184 0.000 0.933 120 K CB -0.071 32.322 32.500 -0.180 0.000 0.717 120 K HN -0.539 7.522 8.250 -0.315 0.000 0.442 121 L N -1.661 119.516 121.223 -0.076 0.000 2.012 121 L HA -0.306 4.013 4.340 -0.035 0.000 0.210 121 L C 0.768 177.612 176.870 -0.044 0.000 1.073 121 L CA 2.511 57.324 54.840 -0.045 0.000 0.748 121 L CB 0.204 42.244 42.059 -0.033 0.000 0.891 121 L HN -0.469 7.614 8.230 -0.085 0.096 0.431 122 N N -4.262 114.408 118.700 -0.051 0.000 2.757 122 N HA 0.044 4.763 4.740 -0.036 0.000 0.296 122 N C -1.388 174.090 175.510 -0.053 0.000 1.874 122 N CA -0.849 52.175 53.050 -0.043 0.000 0.885 122 N CB 0.163 38.630 38.487 -0.033 0.000 1.242 122 N HN -0.731 7.612 8.380 -0.061 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 0.032 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