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 1qce_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 4.317 4.320 -0.004 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 Q N 1.129 120.926 119.800 -0.006 0.000 2.352 2 Q HA -0.005 4.332 4.340 -0.005 0.000 0.260 2 Q C 0.134 176.130 176.000 -0.006 0.000 0.976 2 Q CA -0.200 55.600 55.803 -0.006 0.000 0.881 2 Q CB 0.836 29.570 28.738 -0.007 0.000 1.235 2 Q HN 0.015 8.281 8.270 -0.006 0.000 0.419 3 S N 3.458 119.155 115.700 -0.005 0.000 3.812 3 S HA 0.188 4.655 4.470 -0.004 0.000 0.195 3 S C 0.290 174.887 174.600 -0.005 0.000 1.460 3 S CA -0.532 57.665 58.200 -0.004 0.000 1.052 3 S CB -0.738 62.460 63.200 -0.003 0.000 1.385 3 S HN 0.466 8.773 8.310 -0.004 0.000 0.490 4 R N 3.321 123.817 120.500 -0.007 0.000 2.092 4 R HA -0.312 4.023 4.340 -0.008 0.000 0.231 4 R C 1.496 177.792 176.300 -0.007 0.000 1.119 4 R CA 3.708 59.803 56.100 -0.008 0.000 0.970 4 R CB -0.241 30.052 30.300 -0.012 0.000 0.864 4 R HN -0.530 7.672 8.270 -0.008 0.064 0.440 5 T N 1.820 116.370 114.554 -0.006 0.000 2.720 5 T HA -0.252 4.095 4.350 -0.006 0.000 0.268 5 T C 1.931 176.629 174.700 -0.003 0.000 1.037 5 T CA 3.716 65.813 62.100 -0.005 0.000 1.144 5 T CB -0.299 68.566 68.868 -0.005 0.000 0.864 5 T HN 0.089 8.325 8.240 -0.007 0.000 0.444 6 L N 0.559 121.781 121.223 -0.003 0.000 2.056 6 L HA -0.213 4.127 4.340 -0.001 0.000 0.207 6 L C 1.420 178.289 176.870 -0.001 0.000 1.078 6 L CA 2.517 57.356 54.840 -0.001 0.000 0.749 6 L CB -0.403 41.655 42.059 -0.001 0.000 0.901 6 L HN -0.292 7.846 8.230 -0.003 0.090 0.433 7 L N -1.514 119.708 121.223 -0.001 0.000 2.083 7 L HA -0.519 3.822 4.340 0.001 0.000 0.209 7 L C 1.819 178.689 176.870 0.000 0.000 1.083 7 L CA 3.550 58.390 54.840 -0.000 0.000 0.752 7 L CB -0.858 41.200 42.059 -0.002 0.000 0.899 7 L HN -0.264 7.891 8.230 -0.003 0.074 0.433 8 A N -1.473 121.346 122.820 -0.001 0.000 1.908 8 A HA -0.317 4.003 4.320 0.001 0.000 0.218 8 A C 2.232 179.817 177.584 0.002 0.000 1.181 8 A CA 3.472 55.509 52.037 -0.000 0.000 0.627 8 A CB -1.145 17.854 19.000 -0.003 0.000 0.818 8 A HN 0.831 8.786 8.150 -0.003 0.193 0.445 9 G N -1.357 107.444 108.800 0.001 0.000 2.404 9 G HA2 -0.307 3.655 3.960 0.002 0.000 0.215 9 G HA3 -0.307 3.654 3.960 0.002 0.000 0.215 9 G C 1.227 176.129 174.900 0.003 0.000 1.174 9 G CA 1.733 46.834 45.100 0.002 0.000 0.780 9 G HN -0.527 7.672 8.290 0.000 0.092 0.537 10 I N 2.795 123.367 120.570 0.003 0.000 2.163 10 I HA -0.535 3.638 4.170 0.004 0.000 0.243 10 I C 1.829 177.950 176.117 0.006 0.000 1.085 10 I CA 4.113 65.415 61.300 0.004 0.000 1.347 10 I CB -0.062 37.941 38.000 0.004 0.000 1.044 10 I HN 0.139 8.292 8.210 0.002 0.058 0.408 11 V N 0.188 120.106 119.914 0.007 0.000 2.343 11 V HA -0.445 3.864 4.120 0.010 -0.183 0.247 11 V C 2.680 178.780 176.094 0.010 0.000 1.051 11 V CA 4.457 66.763 62.300 0.009 0.000 1.036 11 V CB -0.653 31.177 31.823 0.011 0.000 0.654 11 V HN 0.574 8.649 8.190 0.005 0.118 0.451 12 Q N -0.379 119.426 119.800 0.008 0.000 2.119 12 Q HA -0.330 4.016 4.340 0.009 0.000 0.201 12 Q C 2.502 178.506 176.000 0.007 0.000 0.972 12 Q CA 3.281 59.088 55.803 0.008 0.000 0.847 12 Q CB -0.085 28.657 28.738 0.006 0.000 0.903 12 Q HN -0.088 8.111 8.270 0.007 0.075 0.433 13 Q N 0.070 119.873 119.800 0.006 0.000 2.096 13 Q HA -0.371 3.972 4.340 0.005 0.000 0.204 13 Q C 2.387 178.391 176.000 0.006 0.000 0.982 13 Q CA 3.049 58.855 55.803 0.005 0.000 0.850 13 Q CB -0.514 28.227 28.738 0.005 0.000 0.901 13 Q HN 0.187 8.273 8.270 0.006 0.188 0.422 14 Q N -0.848 118.956 119.800 0.007 0.000 2.084 14 Q HA -0.442 3.902 4.340 0.006 0.000 0.202 14 Q C 2.216 178.220 176.000 0.007 0.000 0.978 14 Q CA 3.287 59.094 55.803 0.007 0.000 0.844 14 Q CB -0.331 28.412 28.738 0.008 0.000 0.898 14 Q HN -0.255 8.015 8.270 0.007 0.004 0.426 15 Q N 0.218 120.023 119.800 0.008 0.000 2.050 15 Q HA -0.417 3.928 4.340 0.008 0.000 0.202 15 Q C 2.378 178.382 176.000 0.006 0.000 0.980 15 Q CA 3.426 59.234 55.803 0.008 0.000 0.840 15 Q CB -0.266 28.477 28.738 0.009 0.000 0.898 15 Q HN -0.449 7.738 8.270 0.009 0.088 0.424 16 Q N -0.527 119.277 119.800 0.006 0.000 2.084 16 Q HA -0.306 4.037 4.340 0.004 0.000 0.202 16 Q C 2.818 178.820 176.000 0.005 0.000 0.978 16 Q CA 3.257 59.063 55.803 0.005 0.000 0.844 16 Q CB 0.032 28.773 28.738 0.005 0.000 0.898 16 Q HN -0.221 8.052 8.270 0.006 0.000 0.426 17 L N -0.773 120.453 121.223 0.005 0.000 2.046 17 L HA -0.349 3.994 4.340 0.005 0.000 0.208 17 L C 2.177 179.050 176.870 0.004 0.000 1.077 17 L CA 2.989 57.832 54.840 0.005 0.000 0.747 17 L CB -0.386 41.676 42.059 0.005 0.000 0.896 17 L HN 0.181 8.339 8.230 0.005 0.075 0.432 18 L N -0.430 120.795 121.223 0.004 0.000 2.046 18 L HA -0.440 3.902 4.340 0.003 0.000 0.208 18 L C 1.454 178.326 176.870 0.002 0.000 1.077 18 L CA 3.434 58.276 54.840 0.003 0.000 0.747 18 L CB -0.640 41.421 42.059 0.004 0.000 0.896 18 L HN 0.444 8.488 8.230 0.005 0.188 0.432 19 D N -0.660 119.741 120.400 0.003 0.000 2.097 19 D HA -0.283 4.357 4.640 0.000 0.000 0.195 19 D C 2.535 178.836 176.300 0.002 0.000 0.989 19 D CA 3.471 57.472 54.000 0.001 0.000 0.827 19 D CB -0.261 40.540 40.800 0.002 0.000 0.966 19 D HN 0.049 8.346 8.370 0.003 0.074 0.456 20 V N 0.233 120.148 119.914 0.003 0.000 2.343 20 V HA -0.462 3.660 4.120 0.004 0.000 0.247 20 V C 2.333 178.429 176.094 0.004 0.000 1.051 20 V CA 4.260 66.563 62.300 0.004 0.000 1.036 20 V CB -0.366 31.460 31.823 0.005 0.000 0.654 20 V HN -0.180 8.012 8.190 0.003 0.000 0.451 21 V N 0.978 120.894 119.914 0.004 0.000 2.343 21 V HA -0.460 3.883 4.120 0.005 -0.219 0.247 21 V C 2.177 178.272 176.094 0.002 0.000 1.051 21 V CA 4.774 67.076 62.300 0.004 0.000 1.036 21 V CB -0.390 31.435 31.823 0.003 0.000 0.654 21 V HN 0.280 8.472 8.190 0.004 0.000 0.451 22 K N -0.599 119.801 120.400 0.000 0.000 2.057 22 K HA -0.403 3.915 4.320 -0.003 0.000 0.207 22 K C 2.192 178.791 176.600 -0.002 0.000 1.049 22 K CA 3.495 59.781 56.287 -0.002 0.000 0.931 22 K CB -0.269 32.229 32.500 -0.003 0.000 0.714 22 K HN 0.131 8.381 8.250 0.001 0.000 0.440 23 R N -1.752 118.748 120.500 -0.000 0.000 2.081 23 R HA -0.247 4.248 4.340 -0.002 -0.157 0.235 23 R C 2.957 179.260 176.300 0.004 0.000 1.131 23 R CA 3.278 59.379 56.100 0.000 0.000 0.960 23 R CB -0.433 29.868 30.300 0.002 0.000 0.856 23 R HN 0.123 8.310 8.270 0.000 0.084 0.436 24 Q N -0.574 119.229 119.800 0.006 0.000 2.084 24 Q HA -0.371 3.977 4.340 0.014 0.000 0.202 24 Q C 2.451 178.457 176.000 0.009 0.000 0.978 24 Q CA 3.344 59.153 55.803 0.010 0.000 0.844 24 Q CB -0.432 28.312 28.738 0.011 0.000 0.898 24 Q HN 0.325 8.504 8.270 0.005 0.094 0.426 25 Q N 0.215 120.017 119.800 0.003 0.000 2.050 25 Q HA -0.349 3.990 4.340 -0.001 0.000 0.202 25 Q C 2.341 178.341 176.000 0.000 0.000 0.980 25 Q CA 3.065 58.868 55.803 -0.001 0.000 0.840 25 Q CB -0.609 28.125 28.738 -0.006 0.000 0.898 25 Q HN -0.170 8.001 8.270 0.002 0.100 0.424 26 E N 0.125 120.324 120.200 -0.002 0.000 2.051 26 E HA -0.403 3.943 4.350 -0.007 0.000 0.192 26 E C 2.485 179.089 176.600 0.006 0.000 0.991 26 E CA 3.178 59.575 56.400 -0.004 0.000 0.799 26 E CB -0.076 29.617 29.700 -0.010 0.000 0.748 26 E HN -0.515 7.843 8.360 -0.003 0.000 0.449 27 L N 0.254 121.484 121.223 0.011 0.000 2.083 27 L HA -0.292 4.061 4.340 0.022 0.000 0.209 27 L C 1.523 178.419 176.870 0.043 0.000 1.083 27 L CA 2.905 57.760 54.840 0.024 0.000 0.752 27 L CB -0.332 41.741 42.059 0.023 0.000 0.899 27 L HN 0.237 8.364 8.230 0.008 0.107 0.433 28 L N -1.673 119.571 121.223 0.035 0.000 2.046 28 L HA -0.428 3.947 4.340 0.059 0.000 0.208 28 L C 2.548 179.453 176.870 0.059 0.000 1.077 28 L CA 3.300 58.167 54.840 0.045 0.000 0.747 28 L CB -0.634 41.438 42.059 0.022 0.000 0.896 28 L HN 0.624 8.660 8.230 0.024 0.208 0.432 29 R N -1.683 118.844 120.500 0.044 0.000 2.081 29 R HA -0.389 3.982 4.340 0.051 0.000 0.235 29 R C 2.573 178.953 176.300 0.133 0.000 1.131 29 R CA 3.687 59.825 56.100 0.063 0.000 0.960 29 R CB -0.229 30.090 30.300 0.032 0.000 0.856 29 R HN -0.388 7.806 8.270 0.027 0.092 0.436 30 L N -1.792 119.497 121.223 0.111 0.000 2.046 30 L HA -0.363 4.086 4.340 0.182 0.000 0.208 30 L C 1.846 178.871 176.870 0.258 0.000 1.077 30 L CA 3.089 58.026 54.840 0.162 0.000 0.747 30 L CB -0.718 41.387 42.059 0.076 0.000 0.896 30 L HN -0.408 7.771 8.230 0.068 0.091 0.432 31 T N -0.903 113.765 114.554 0.191 0.000 2.746 31 T HA -0.395 4.079 4.350 0.206 0.000 0.267 31 T C 1.957 176.815 174.700 0.264 0.000 1.039 31 T CA 4.116 66.339 62.100 0.205 0.000 1.142 31 T CB -0.236 68.725 68.868 0.154 0.000 0.866 31 T HN -0.294 7.956 8.240 0.141 0.075 0.444 32 V N 2.138 122.207 119.914 0.258 0.000 2.358 32 V HA -0.372 4.017 4.120 0.448 0.000 0.246 32 V C 1.516 177.822 176.094 0.353 0.000 1.047 32 V CA 4.106 66.594 62.300 0.315 0.000 1.035 32 V CB -0.860 31.044 31.823 0.135 0.000 0.658 32 V HN -0.345 7.880 8.190 0.200 0.085 0.452 33 W N 0.561 121.948 121.300 0.145 0.000 2.355 33 W HA -0.372 4.371 4.660 0.139 0.000 0.309 33 W C 1.885 178.487 176.519 0.139 0.000 1.206 33 W CA 4.581 62.003 57.345 0.128 0.000 1.284 33 W CB -0.074 29.432 29.460 0.077 0.000 1.145 33 W HN 0.453 8.807 8.180 0.429 0.083 0.502 34 G N -2.851 106.147 108.800 0.330 0.000 2.421 34 G HA2 -0.469 3.356 3.960 -0.225 0.000 0.216 34 G HA3 -0.469 3.632 3.960 0.235 0.000 0.216 34 G C 0.997 175.879 174.900 -0.029 0.000 1.171 34 G CA 2.467 47.611 45.100 0.074 0.000 0.775 34 G HN 0.290 8.899 8.290 0.531 0.000 0.543 35 T N 4.158 118.783 114.554 0.119 0.000 2.652 35 T HA -0.447 3.949 4.350 0.076 0.000 0.267 35 T C 1.800 176.580 174.700 0.133 0.000 1.039 35 T CA 5.517 67.702 62.100 0.141 0.000 1.153 35 T CB -0.155 68.868 68.868 0.258 0.000 0.863 35 T HN -0.264 8.098 8.240 0.203 0.000 0.428 36 K N 1.182 121.723 120.400 0.236 0.000 2.057 36 K HA -0.359 4.200 4.320 0.398 0.000 0.206 36 K C 1.961 178.484 176.600 -0.128 0.000 1.050 36 K CA 3.110 59.533 56.287 0.226 0.000 0.935 36 K CB 0.018 32.714 32.500 0.328 0.000 0.715 36 K HN 0.208 8.529 8.250 0.299 0.109 0.439 37 N N 0.080 118.551 118.700 -0.381 0.000 2.120 37 N HA -0.234 4.227 4.740 -0.465 0.000 0.188 37 N C 2.259 177.572 175.510 -0.328 0.000 1.024 37 N CA 2.734 55.455 53.050 -0.548 0.000 0.852 37 N CB -0.367 37.442 38.487 -1.130 0.000 1.003 37 N HN 0.164 8.163 8.380 -0.438 0.118 0.424 38 L N -1.219 119.852 121.223 -0.254 0.000 2.079 38 L HA -0.442 3.800 4.340 -0.164 0.000 0.210 38 L C 1.838 178.583 176.870 -0.208 0.000 1.081 38 L CA 3.790 58.522 54.840 -0.181 0.000 0.752 38 L CB -0.455 41.529 42.059 -0.124 0.000 0.896 38 L HN 0.039 8.120 8.230 -0.240 0.005 0.433 39 Q N -1.073 118.564 119.800 -0.272 0.000 2.084 39 Q HA -0.340 3.766 4.340 -0.391 0.000 0.202 39 Q C 2.138 177.973 176.000 -0.275 0.000 0.978 39 Q CA 3.689 59.263 55.803 -0.382 0.000 0.844 39 Q CB -0.293 28.064 28.738 -0.634 0.000 0.898 39 Q HN -0.374 7.649 8.270 -0.245 0.100 0.426 40 T N -1.028 113.393 114.554 -0.222 0.000 2.746 40 T HA -0.305 3.951 4.350 -0.156 0.000 0.267 40 T C 2.500 177.126 174.700 -0.124 0.000 1.039 40 T CA 3.526 65.530 62.100 -0.160 0.000 1.142 40 T CB -0.442 68.343 68.868 -0.138 0.000 0.866 40 T HN -0.446 7.560 8.240 -0.230 0.096 0.444 41 R N 1.421 121.846 120.500 -0.125 0.000 2.081 41 R HA -0.364 3.948 4.340 -0.047 0.000 0.235 41 R C 2.063 178.321 176.300 -0.069 0.000 1.131 41 R CA 3.558 59.612 56.100 -0.078 0.000 0.960 41 R CB -0.454 29.799 30.300 -0.080 0.000 0.856 41 R HN -0.410 7.674 8.270 -0.156 0.092 0.436 42 V N 0.330 120.178 119.914 -0.110 0.000 2.343 42 V HA -0.446 3.633 4.120 -0.068 0.000 0.247 42 V C 1.977 178.018 176.094 -0.088 0.000 1.051 42 V CA 4.176 66.415 62.300 -0.102 0.000 1.036 42 V CB -0.968 30.761 31.823 -0.157 0.000 0.654 42 V HN 0.465 8.476 8.190 -0.146 0.091 0.451 43 T N -1.185 113.299 114.554 -0.116 0.000 2.746 43 T HA -0.395 4.044 4.350 -0.110 -0.155 0.267 43 T C 1.787 176.451 174.700 -0.059 0.000 1.039 43 T CA 4.317 66.355 62.100 -0.103 0.000 1.142 43 T CB -0.487 68.308 68.868 -0.121 0.000 0.866 43 T HN -0.039 8.040 8.240 -0.147 0.073 0.444 44 A N 1.680 124.484 122.820 -0.027 0.000 1.902 44 A HA -0.250 4.061 4.320 -0.015 0.000 0.217 44 A C 2.040 179.711 177.584 0.144 0.000 1.181 44 A CA 2.925 54.987 52.037 0.041 0.000 0.623 44 A CB -0.803 18.251 19.000 0.090 0.000 0.818 44 A HN -0.412 7.629 8.150 -0.041 0.084 0.443 45 I N -1.682 118.960 120.570 0.120 0.000 2.286 45 I HA -0.651 3.689 4.170 0.284 0.000 0.248 45 I C 1.972 178.153 176.117 0.108 0.000 1.115 45 I CA 4.312 65.704 61.300 0.152 0.000 1.392 45 I CB -0.233 37.796 38.000 0.049 0.000 1.065 45 I HN 0.352 8.415 8.210 0.050 0.177 0.418 46 E N -0.345 119.868 120.200 0.022 0.000 2.085 46 E HA -0.517 3.833 4.350 0.000 0.000 0.194 46 E C 2.337 178.919 176.600 -0.029 0.000 0.994 46 E CA 3.497 59.890 56.400 -0.013 0.000 0.801 46 E CB -0.513 29.155 29.700 -0.053 0.000 0.743 46 E HN 0.280 8.549 8.360 -0.003 0.089 0.453 47 K N -0.366 119.989 120.400 -0.075 0.000 2.032 47 K HA -0.328 3.905 4.320 -0.146 0.000 0.209 47 K C 2.731 179.220 176.600 -0.184 0.000 1.048 47 K CA 3.393 59.572 56.287 -0.181 0.000 0.927 47 K CB -0.050 32.255 32.500 -0.325 0.000 0.712 47 K HN -0.699 7.506 8.250 -0.065 0.006 0.441 48 Y N -1.430 118.856 120.300 -0.023 0.000 2.207 48 Y HA -0.303 4.240 4.550 -0.013 0.000 0.287 48 Y C 2.476 178.373 175.900 -0.005 0.000 1.156 48 Y CA 3.481 61.572 58.100 -0.014 0.000 1.182 48 Y CB -0.335 38.116 38.460 -0.016 0.000 0.979 48 Y HN -0.711 7.550 8.280 -0.031 0.000 0.521 49 L N -1.884 119.421 121.223 0.137 0.000 2.046 49 L HA -0.471 3.930 4.340 0.102 0.000 0.208 49 L C 2.123 179.027 176.870 0.057 0.000 1.077 49 L CA 3.106 57.998 54.840 0.086 0.000 0.747 49 L CB -0.477 41.615 42.059 0.054 0.000 0.896 49 L HN 0.266 8.486 8.230 0.135 0.090 0.432 50 K N -0.614 119.795 120.400 0.017 0.000 2.057 50 K HA -0.417 3.900 4.320 -0.005 0.000 0.206 50 K C 2.035 178.650 176.600 0.026 0.000 1.050 50 K CA 3.588 59.873 56.287 -0.003 0.000 0.935 50 K CB -0.341 32.132 32.500 -0.044 0.000 0.715 50 K HN -0.383 7.769 8.250 0.000 0.098 0.439 51 D N -0.592 119.821 120.400 0.022 0.000 2.158 51 D HA -0.262 4.395 4.640 0.027 0.000 0.197 51 D C 2.747 179.097 176.300 0.082 0.000 0.995 51 D CA 3.094 57.118 54.000 0.041 0.000 0.846 51 D CB -0.191 40.635 40.800 0.043 0.000 0.941 51 D HN -0.387 7.897 8.370 0.002 0.087 0.456 52 Q N -0.982 118.875 119.800 0.096 0.000 2.050 52 Q HA -0.307 4.097 4.340 0.106 0.000 0.202 52 Q C 2.766 178.847 176.000 0.136 0.000 0.980 52 Q CA 3.050 58.920 55.803 0.111 0.000 0.840 52 Q CB -0.075 28.729 28.738 0.109 0.000 0.898 52 Q HN -0.608 7.619 8.270 0.095 0.100 0.424 53 A N -1.852 121.048 122.820 0.133 0.000 1.986 53 A HA -0.366 4.074 4.320 0.200 0.000 0.220 53 A C 1.552 179.235 177.584 0.166 0.000 1.171 53 A CA 3.100 55.237 52.037 0.165 0.000 0.640 53 A CB -0.868 18.215 19.000 0.137 0.000 0.811 53 A HN -0.466 7.680 8.150 0.110 0.070 0.451 54 Q N -1.645 118.249 119.800 0.155 0.000 2.124 54 Q HA -0.248 4.200 4.340 0.180 0.000 0.202 54 Q C 0.618 176.811 176.000 0.322 0.000 0.977 54 Q CA 1.917 57.843 55.803 0.205 0.000 0.850 54 Q CB 0.208 29.058 28.738 0.187 0.000 0.901 54 Q HN -0.715 7.503 8.270 0.127 0.128 0.429 55 L N -1.559 119.841 121.223 0.295 0.000 2.433 55 L HA -0.213 4.592 4.340 0.776 0.000 0.275 55 L C -0.891 176.153 176.870 0.289 0.000 1.128 55 L CA 0.685 55.764 54.840 0.398 0.000 0.875 55 L CB -0.771 41.416 42.059 0.213 0.000 1.171 55 L HN -0.054 8.171 8.230 0.208 0.130 0.463 56 N N 4.718 123.581 118.700 0.271 0.000 3.233 56 N HA 0.064 4.870 4.740 0.109 0.000 0.244 56 N C -0.867 174.685 175.510 0.070 0.000 1.007 56 N CA 0.249 53.360 53.050 0.102 0.000 1.103 56 N CB 2.072 40.565 38.487 0.011 0.000 1.573 56 N HN -0.010 8.600 8.380 0.384 0.000 0.694 57 A N 1.422 124.205 122.820 -0.061 0.000 2.684 57 A HA 0.370 4.742 4.320 0.087 0.000 0.289 57 A C -2.807 174.671 177.584 -0.177 0.000 1.139 57 A CA 0.401 52.417 52.037 -0.034 0.000 0.793 57 A CB 0.965 19.937 19.000 -0.048 0.000 1.334 57 A HN -0.211 7.789 8.150 -0.250 0.000 0.408 58 W N 1.933 123.227 121.300 -0.010 0.000 2.496 58 W HA 0.003 4.578 4.660 -0.142 0.000 0.327 58 W C 0.923 177.417 176.519 -0.042 0.000 1.086 58 W CA -0.066 57.223 57.345 -0.093 0.000 1.222 58 W CB 1.503 30.884 29.460 -0.133 0.000 1.304 58 W HN -0.135 8.262 8.180 0.361 0.000 0.547 59 G N 0.106 108.984 108.800 0.130 0.000 2.186 59 G HA2 -0.439 3.577 3.960 0.094 0.000 0.266 59 G HA3 -0.439 3.663 3.960 0.236 0.000 0.266 59 G C 0.288 175.280 174.900 0.154 0.000 0.982 59 G CA 0.532 45.720 45.100 0.146 0.000 0.670 59 G HN 0.365 8.632 8.290 -0.038 0.000 0.533 60 A N 0.035 122.942 122.820 0.145 0.000 2.305 60 A HA -0.099 4.391 4.320 0.284 0.000 0.236 60 A C -1.459 176.174 177.584 0.082 0.000 1.392 60 A CA 0.244 52.379 52.037 0.163 0.000 1.205 60 A CB -1.940 17.113 19.000 0.090 0.000 0.881 60 A HN 0.186 8.307 8.150 0.115 0.099 0.558 61 A N -1.835 120.910 122.820 -0.125 0.000 2.500 61 A HA 0.140 4.460 4.320 0.000 0.000 0.288 61 A C -1.657 175.472 177.584 -0.757 0.000 1.045 61 A CA 0.302 52.205 52.037 -0.223 0.000 0.830 61 A CB 1.006 19.905 19.000 -0.169 0.000 1.337 61 A HN -0.320 7.496 8.150 -0.329 0.137 0.400 62 F N 0.143 120.109 119.950 0.027 0.000 2.654 62 F HA 0.195 4.742 4.527 0.033 0.000 0.303 62 F C -0.073 175.732 175.800 0.008 0.000 1.099 62 F CA 0.482 58.497 58.000 0.025 0.000 1.270 62 F CB 0.952 39.969 39.000 0.028 0.000 1.024 62 F HN 0.170 8.603 8.300 0.222 0.000 0.548 63 R N -2.832 117.677 120.500 0.015 0.000 2.569 63 R HA 0.103 4.461 4.340 0.029 0.000 0.422 63 R C -1.418 174.858 176.300 -0.040 0.000 0.980 63 R CA -0.095 56.014 56.100 0.014 0.000 1.164 63 R CB 0.316 30.640 30.300 0.039 0.000 1.520 63 R HN -0.141 8.036 8.270 -0.045 0.066 0.567 64 Q N -0.905 118.837 119.800 -0.097 0.000 2.379 64 Q HA 0.222 4.509 4.340 -0.088 0.000 0.278 64 Q C -0.770 175.121 176.000 -0.182 0.000 1.068 64 Q CA -0.772 54.960 55.803 -0.119 0.000 0.816 64 Q CB 3.433 32.102 28.738 -0.115 0.000 1.387 64 Q HN -0.473 7.651 8.270 -0.140 0.062 0.413 65 V N 2.140 121.953 119.914 -0.169 0.000 2.615 65 V HA 0.131 4.099 4.120 -0.253 0.000 0.308 65 V C -1.182 174.750 176.094 -0.270 0.000 1.257 65 V CA -0.344 61.830 62.300 -0.211 0.000 1.454 65 V CB -2.178 29.568 31.823 -0.129 0.000 1.537 65 V HN 0.433 8.545 8.190 -0.130 0.000 0.566 66 A N 3.036 125.636 122.820 -0.368 0.000 2.587 66 A HA 0.309 4.432 4.320 -0.328 0.000 0.293 66 A C -2.073 175.219 177.584 -0.488 0.000 1.087 66 A CA -0.351 51.473 52.037 -0.355 0.000 0.692 66 A CB 2.480 21.364 19.000 -0.193 0.000 1.291 66 A HN -0.485 7.368 8.150 -0.378 0.070 0.407 67 H N -0.494 118.475 119.070 -0.168 0.000 2.589 67 H HA 0.210 4.608 4.556 -0.264 0.000 0.351 67 H C -0.731 174.395 175.328 -0.337 0.000 1.074 67 H CA -0.366 55.514 56.048 -0.280 0.000 1.203 67 H CB 2.489 32.054 29.762 -0.327 0.000 1.558 67 H HN 0.202 8.366 8.280 -0.193 0.000 0.522 68 T N 4.866 119.284 114.554 -0.226 0.000 2.733 68 T HA 0.174 4.420 4.350 -0.174 0.000 0.294 68 T C -1.158 173.327 174.700 -0.357 0.000 0.956 68 T CA -0.775 61.188 62.100 -0.229 0.000 0.987 68 T CB 0.398 69.174 68.868 -0.152 0.000 0.920 68 T HN 0.321 8.439 8.240 -0.202 0.000 0.470 69 T N 7.794 122.181 114.554 -0.279 0.000 2.786 69 T HA 0.235 4.468 4.350 -0.328 -0.079 0.283 69 T C -1.362 173.291 174.700 -0.078 0.000 0.992 69 T CA -1.518 60.438 62.100 -0.241 0.000 0.954 69 T CB 0.953 69.706 68.868 -0.192 0.000 0.934 69 T HN 0.197 8.319 8.240 -0.196 0.000 0.440 70 V N 9.229 129.129 119.914 -0.023 0.000 2.320 70 V HA 0.345 4.491 4.120 0.044 0.000 0.268 70 V C -1.842 174.322 176.094 0.116 0.000 1.021 70 V CA -3.661 58.667 62.300 0.047 0.000 0.813 70 V CB 1.526 33.373 31.823 0.040 0.000 1.054 70 V HN 1.170 9.888 8.190 -0.031 -0.546 0.444 71 P HA 0.071 4.728 4.420 0.139 -0.154 0.230 71 P C -1.706 175.681 177.300 0.144 0.000 1.791 71 P CA -1.451 61.721 63.100 0.121 0.000 1.020 71 P CB -1.859 29.886 31.700 0.075 0.000 1.977 72 W N 3.474 124.787 121.300 0.022 0.000 2.381 72 W HA -0.067 4.602 4.660 0.015 0.000 0.321 72 W C -2.395 174.138 176.519 0.023 0.000 1.407 72 W CA -1.100 56.256 57.345 0.019 0.000 1.274 72 W CB -0.420 29.050 29.460 0.017 0.000 1.310 72 W HN -0.446 7.883 8.180 0.344 0.057 0.551 73 P HA -0.116 4.125 4.420 -0.299 0.000 0.267 73 P C -1.953 175.035 177.300 -0.521 0.000 1.175 73 P CA 0.501 63.258 63.100 -0.571 0.000 0.763 73 P CB 0.370 31.650 31.700 -0.699 0.000 0.795 74 N N 0.285 118.860 118.700 -0.208 0.000 2.218 74 N HA -0.075 4.680 4.740 0.025 0.000 0.224 74 N C -1.412 174.075 175.510 -0.038 0.000 1.248 74 N CA 0.199 53.229 53.050 -0.034 0.000 0.875 74 N CB 1.257 39.789 38.487 0.075 0.000 1.165 74 N HN 0.203 8.483 8.380 -0.167 0.000 0.485 75 A N 0.034 122.811 122.820 -0.072 0.000 2.274 75 A HA 0.177 4.490 4.320 -0.011 0.000 0.309 75 A C -0.854 176.700 177.584 -0.050 0.000 1.226 75 A CA -0.994 51.018 52.037 -0.042 0.000 0.853 75 A CB 0.587 19.561 19.000 -0.042 0.000 1.146 75 A HN -0.522 7.565 8.150 -0.104 0.000 0.518 76 S N 3.759 119.458 115.700 -0.001 0.000 2.494 76 S HA -0.003 4.485 4.470 0.031 0.000 0.312 76 S C -0.370 174.273 174.600 0.072 0.000 1.121 76 S CA -0.351 57.885 58.200 0.059 0.000 1.068 76 S CB -0.007 63.264 63.200 0.118 0.000 1.141 76 S HN 0.280 8.598 8.310 0.013 0.000 0.527 77 L N 5.819 127.053 121.223 0.019 0.000 2.380 77 L HA 0.015 4.478 4.340 -0.096 -0.181 0.273 77 L C 0.495 177.259 176.870 -0.177 0.000 1.138 77 L CA 0.051 54.846 54.840 -0.074 0.000 0.832 77 L CB 0.413 42.413 42.059 -0.098 0.000 1.124 77 L HN -0.462 7.771 8.230 0.004 0.000 0.454 78 T N 4.269 118.590 114.554 -0.387 0.000 2.832 78 T HA 0.360 3.506 4.350 -2.006 0.000 0.313 78 T C -1.211 173.018 174.700 -0.786 0.000 1.035 78 T CA -3.206 58.274 62.100 -1.034 0.000 0.950 78 T CB 0.247 68.617 68.868 -0.829 0.000 0.984 78 T HN -0.038 8.030 8.240 -0.287 0.000 0.486 79 P HA 0.237 4.482 4.420 -0.292 0.000 0.223 79 P C -1.005 176.109 177.300 -0.311 0.000 1.148 79 P CA 0.930 63.806 63.100 -0.373 0.000 0.870 79 P CB 1.210 32.778 31.700 -0.220 0.000 0.859 80 K N -3.539 116.654 120.400 -0.345 0.000 2.354 80 K HA 0.036 4.309 4.320 -0.079 0.000 0.210 80 K C 2.089 178.653 176.600 -0.060 0.000 1.184 80 K CA 1.182 57.401 56.287 -0.112 0.000 0.880 80 K CB 0.474 33.002 32.500 0.046 0.000 1.328 80 K HN -0.080 7.871 8.250 -0.498 0.000 0.466 81 W N -1.989 119.330 121.300 0.031 0.000 2.353 81 W HA -0.193 4.492 4.660 0.042 0.000 0.319 81 W C 1.278 177.835 176.519 0.063 0.000 1.207 81 W CA 2.829 60.198 57.345 0.040 0.000 1.291 81 W CB -1.259 28.218 29.460 0.028 0.000 1.159 81 W HN -0.214 8.062 8.180 0.160 0.000 0.478 82 N N 1.814 120.149 118.700 -0.609 0.000 2.251 82 N HA -0.172 4.675 4.740 0.178 0.000 0.181 82 N C 2.294 177.764 175.510 -0.066 0.000 1.019 82 N CA 1.904 54.875 53.050 -0.131 0.000 0.862 82 N CB -0.233 38.170 38.487 -0.140 0.000 0.992 82 N HN -0.507 6.519 8.380 -2.257 0.000 0.429 83 N N 0.661 119.210 118.700 -0.251 0.000 2.069 83 N HA -0.368 4.359 4.740 -0.022 0.000 0.191 83 N C 1.568 177.107 175.510 0.048 0.000 1.031 83 N CA 4.093 57.090 53.050 -0.088 0.000 0.852 83 N CB 0.187 38.564 38.487 -0.184 0.000 1.018 83 N HN -0.239 7.818 8.380 -0.537 0.000 0.423 84 E N -0.109 120.097 120.200 0.009 0.000 2.051 84 E HA -0.286 4.266 4.350 0.064 -0.163 0.192 84 E C 2.415 179.085 176.600 0.117 0.000 0.991 84 E CA 3.121 59.559 56.400 0.064 0.000 0.799 84 E CB -0.009 29.721 29.700 0.051 0.000 0.748 84 E HN -0.451 7.765 8.360 -0.064 0.105 0.449 85 T N -0.786 113.849 114.554 0.136 0.000 2.821 85 T HA -0.311 4.117 4.350 0.130 0.000 0.267 85 T C 1.691 176.513 174.700 0.204 0.000 1.046 85 T CA 3.310 65.504 62.100 0.158 0.000 1.139 85 T CB -0.093 68.876 68.868 0.167 0.000 0.871 85 T HN -0.501 7.809 8.240 0.116 0.000 0.454 86 W N 3.517 124.865 121.300 0.081 0.000 2.358 86 W HA -0.474 4.306 4.660 0.200 0.000 0.303 86 W C 1.539 178.198 176.519 0.232 0.000 1.208 86 W CA 4.592 62.027 57.345 0.150 0.000 1.274 86 W CB 0.183 29.668 29.460 0.043 0.000 1.138 86 W HN 0.806 8.992 8.180 0.340 0.197 0.515 87 Q N -2.098 117.896 119.800 0.323 0.000 2.096 87 Q HA -0.509 3.981 4.340 0.250 0.000 0.204 87 Q C 2.411 178.483 176.000 0.121 0.000 0.982 87 Q CA 3.919 59.848 55.803 0.209 0.000 0.850 87 Q CB -0.299 28.527 28.738 0.148 0.000 0.901 87 Q HN 0.209 8.663 8.270 0.306 0.000 0.422 88 E N 0.365 120.636 120.200 0.119 0.000 2.077 88 E HA -0.367 4.037 4.350 0.091 0.000 0.193 88 E C 1.989 178.623 176.600 0.057 0.000 0.989 88 E CA 2.962 59.417 56.400 0.091 0.000 0.800 88 E CB -0.130 29.626 29.700 0.094 0.000 0.746 88 E HN -0.487 7.889 8.360 0.139 0.068 0.452 89 W N 0.460 121.650 121.300 -0.183 0.000 2.355 89 W HA -0.426 4.108 4.660 -0.210 0.000 0.309 89 W C 1.722 178.073 176.519 -0.281 0.000 1.206 89 W CA 4.131 61.290 57.345 -0.310 0.000 1.284 89 W CB 0.104 29.178 29.460 -0.643 0.000 1.145 89 W HN 0.479 8.557 8.180 0.157 0.196 0.502 90 E N -0.794 119.184 120.200 -0.369 0.000 2.077 90 E HA -0.480 3.257 4.350 -1.022 0.000 0.193 90 E C 2.543 178.937 176.600 -0.344 0.000 0.989 90 E CA 3.493 59.584 56.400 -0.514 0.000 0.800 90 E CB -0.232 29.410 29.700 -0.097 0.000 0.746 90 E HN 0.146 8.467 8.360 -0.065 0.000 0.452 91 R N -1.579 118.828 120.500 -0.156 0.000 2.083 91 R HA -0.303 3.924 4.340 -0.188 0.000 0.237 91 R C 2.480 178.772 176.300 -0.013 0.000 1.137 91 R CA 2.643 58.694 56.100 -0.081 0.000 0.951 91 R CB -0.494 29.875 30.300 0.115 0.000 0.851 91 R HN 0.323 8.368 8.270 -0.081 0.177 0.434 92 K N -0.109 120.295 120.400 0.006 0.000 2.057 92 K HA -0.267 4.232 4.320 0.298 0.000 0.207 92 K C 2.388 178.940 176.600 -0.080 0.000 1.049 92 K CA 3.515 59.838 56.287 0.060 0.000 0.931 92 K CB -0.134 32.342 32.500 -0.040 0.000 0.714 92 K HN 0.087 8.197 8.250 -0.052 0.109 0.440 93 V N 0.234 119.962 119.914 -0.310 0.000 2.332 93 V HA -0.598 3.371 4.120 -0.252 0.000 0.248 93 V C 1.753 177.709 176.094 -0.229 0.000 1.055 93 V CA 4.775 66.877 62.300 -0.331 0.000 1.038 93 V CB -0.188 31.292 31.823 -0.570 0.000 0.651 93 V HN -0.335 7.579 8.190 -0.459 0.001 0.450 94 D N 0.639 120.874 120.400 -0.276 0.000 2.097 94 D HA -0.228 4.261 4.640 -0.251 0.000 0.195 94 D C 2.401 178.522 176.300 -0.299 0.000 0.989 94 D CA 3.482 57.289 54.000 -0.321 0.000 0.827 94 D CB -0.117 40.405 40.800 -0.463 0.000 0.966 94 D HN -0.306 7.788 8.370 -0.307 0.093 0.456 95 F N -0.505 119.387 119.950 -0.097 0.000 2.102 95 F HA -0.291 4.202 4.527 -0.057 0.000 0.298 95 F C 2.614 178.373 175.800 -0.068 0.000 1.105 95 F CA 3.793 61.751 58.000 -0.071 0.000 1.239 95 F CB -0.119 38.843 39.000 -0.064 0.000 0.991 95 F HN 0.004 8.168 8.300 -0.227 0.000 0.474 96 L N -2.279 119.005 121.223 0.101 0.000 2.056 96 L HA -0.466 3.904 4.340 0.050 0.000 0.207 96 L C 1.901 178.766 176.870 -0.008 0.000 1.078 96 L CA 3.238 58.097 54.840 0.032 0.000 0.749 96 L CB -0.595 41.461 42.059 -0.005 0.000 0.901 96 L HN 0.503 8.788 8.230 0.092 0.000 0.433 97 E N 0.173 120.344 120.200 -0.048 0.000 2.085 97 E HA -0.458 3.865 4.350 -0.046 0.000 0.194 97 E C 2.237 178.811 176.600 -0.043 0.000 0.994 97 E CA 3.748 60.113 56.400 -0.058 0.000 0.801 97 E CB -0.238 29.406 29.700 -0.094 0.000 0.743 97 E HN 0.620 8.815 8.360 -0.072 0.123 0.453 98 E N -0.636 119.535 120.200 -0.048 0.000 2.072 98 E HA -0.341 3.985 4.350 -0.040 0.000 0.191 98 E C 2.363 178.963 176.600 0.000 0.000 0.985 98 E CA 2.977 59.358 56.400 -0.032 0.000 0.801 98 E CB 0.006 29.680 29.700 -0.044 0.000 0.750 98 E HN 0.232 8.441 8.360 -0.068 0.110 0.452 99 N N 0.265 118.978 118.700 0.021 0.000 2.069 99 N HA -0.263 4.493 4.740 0.028 0.000 0.191 99 N C 2.336 177.851 175.510 0.008 0.000 1.031 99 N CA 3.523 56.588 53.050 0.025 0.000 0.852 99 N CB 0.214 38.722 38.487 0.035 0.000 1.018 99 N HN -0.236 8.089 8.380 0.032 0.074 0.423 100 I N -0.503 120.067 120.570 0.001 0.000 2.163 100 I HA -0.515 3.654 4.170 -0.001 0.000 0.243 100 I C 1.678 177.791 176.117 -0.006 0.000 1.085 100 I CA 4.372 65.670 61.300 -0.004 0.000 1.347 100 I CB -0.119 37.876 38.000 -0.009 0.000 1.044 100 I HN 0.590 8.693 8.210 -0.000 0.107 0.408 101 T N -0.439 114.109 114.554 -0.011 0.000 2.720 101 T HA -0.441 3.901 4.350 -0.012 0.000 0.268 101 T C 1.836 176.532 174.700 -0.008 0.000 1.037 101 T CA 4.588 66.681 62.100 -0.012 0.000 1.144 101 T CB -0.248 68.609 68.868 -0.019 0.000 0.864 101 T HN -0.026 8.206 8.240 -0.015 0.000 0.444 102 A N 2.825 125.642 122.820 -0.005 0.000 1.877 102 A HA -0.245 4.072 4.320 -0.004 0.000 0.216 102 A C 2.117 179.700 177.584 -0.002 0.000 1.186 102 A CA 3.025 55.061 52.037 -0.002 0.000 0.620 102 A CB -0.579 18.424 19.000 0.004 0.000 0.822 102 A HN 0.121 8.269 8.150 -0.004 0.000 0.443 103 L N -1.969 119.254 121.223 -0.000 0.000 2.046 103 L HA -0.412 3.928 4.340 0.000 0.000 0.208 103 L C 2.621 179.490 176.870 -0.002 0.000 1.077 103 L CA 3.053 57.893 54.840 0.000 0.000 0.747 103 L CB -0.279 41.781 42.059 0.001 0.000 0.896 103 L HN 0.045 8.276 8.230 0.001 0.000 0.432 104 L N -1.701 119.520 121.223 -0.003 0.000 2.046 104 L HA -0.524 3.815 4.340 -0.002 0.000 0.208 104 L C 2.038 178.905 176.870 -0.005 0.000 1.077 104 L CA 3.585 58.423 54.840 -0.004 0.000 0.747 104 L CB -0.721 41.335 42.059 -0.006 0.000 0.896 104 L HN 0.587 8.636 8.230 -0.004 0.178 0.432 105 E N 0.474 120.670 120.200 -0.006 0.000 2.058 105 E HA -0.433 3.911 4.350 -0.009 0.000 0.194 105 E C 2.415 179.011 176.600 -0.007 0.000 0.997 105 E CA 3.310 59.705 56.400 -0.008 0.000 0.801 105 E CB -0.188 29.507 29.700 -0.009 0.000 0.746 105 E HN 0.177 8.534 8.360 -0.006 0.000 0.450 106 E N -0.609 119.588 120.200 -0.005 0.000 2.077 106 E HA -0.324 4.022 4.350 -0.006 0.000 0.193 106 E C 2.325 178.923 176.600 -0.003 0.000 0.989 106 E CA 2.793 59.190 56.400 -0.004 0.000 0.800 106 E CB -0.069 29.629 29.700 -0.002 0.000 0.746 106 E HN -0.430 7.928 8.360 -0.004 0.000 0.452 107 A N -0.425 122.395 122.820 -0.001 0.000 1.883 107 A HA -0.351 3.970 4.320 0.002 0.000 0.217 107 A C 2.271 179.856 177.584 0.001 0.000 1.186 107 A CA 3.477 55.514 52.037 0.001 0.000 0.624 107 A CB -0.912 18.089 19.000 0.001 0.000 0.822 107 A HN 0.576 8.547 8.150 -0.002 0.178 0.444 108 Q N -0.926 118.873 119.800 -0.002 0.000 2.050 108 Q HA -0.401 3.939 4.340 0.000 0.000 0.202 108 Q C 2.662 178.659 176.000 -0.005 0.000 0.980 108 Q CA 3.286 59.087 55.803 -0.003 0.000 0.840 108 Q CB -0.015 28.720 28.738 -0.006 0.000 0.898 108 Q HN 0.190 8.348 8.270 -0.003 0.111 0.424 109 I N 0.116 120.681 120.570 -0.009 0.000 2.127 109 I HA -0.577 3.580 4.170 -0.021 0.000 0.241 109 I C 1.926 178.039 176.117 -0.008 0.000 1.075 109 I CA 4.104 65.395 61.300 -0.015 0.000 1.334 109 I CB -0.190 37.800 38.000 -0.017 0.000 1.040 109 I HN 0.009 8.214 8.210 -0.009 0.000 0.405 110 Q N -0.795 119.004 119.800 -0.002 0.000 2.119 110 Q HA -0.470 3.874 4.340 0.007 0.000 0.201 110 Q C 2.207 178.215 176.000 0.014 0.000 0.972 110 Q CA 3.608 59.415 55.803 0.006 0.000 0.847 110 Q CB 0.057 28.799 28.738 0.006 0.000 0.903 110 Q HN 0.458 8.611 8.270 -0.003 0.115 0.433 111 Q N 0.559 120.366 119.800 0.012 0.000 2.096 111 Q HA -0.363 3.989 4.340 0.019 0.000 0.204 111 Q C 2.334 178.350 176.000 0.028 0.000 0.982 111 Q CA 3.054 58.867 55.803 0.018 0.000 0.850 111 Q CB -0.379 28.366 28.738 0.012 0.000 0.901 111 Q HN 0.817 8.892 8.270 0.007 0.200 0.422 112 E N -0.556 119.658 120.200 0.022 0.000 2.051 112 E HA -0.402 3.975 4.350 0.044 0.000 0.192 112 E C 2.516 179.158 176.600 0.069 0.000 0.991 112 E CA 3.162 59.583 56.400 0.035 0.000 0.799 112 E CB -0.153 29.549 29.700 0.004 0.000 0.748 112 E HN -0.105 8.262 8.360 0.011 0.000 0.449 113 K N -1.099 119.331 120.400 0.049 0.000 2.057 113 K HA -0.384 4.009 4.320 0.122 0.000 0.207 113 K C 2.550 179.225 176.600 0.125 0.000 1.049 113 K CA 3.552 59.894 56.287 0.091 0.000 0.931 113 K CB -0.290 32.236 32.500 0.045 0.000 0.714 113 K HN -0.318 7.944 8.250 0.021 0.000 0.440 114 N N -0.128 118.617 118.700 0.075 0.000 2.120 114 N HA -0.266 4.508 4.740 0.057 0.000 0.188 114 N C 2.290 177.837 175.510 0.062 0.000 1.024 114 N CA 2.803 55.888 53.050 0.059 0.000 0.852 114 N CB -0.356 38.152 38.487 0.036 0.000 1.003 114 N HN -0.098 8.314 8.380 0.054 0.000 0.424 115 M N 0.905 120.549 119.600 0.072 0.000 2.132 115 M HA -0.353 4.148 4.480 0.036 0.000 0.263 115 M C 1.477 177.829 176.300 0.086 0.000 1.065 115 M CA 4.033 59.371 55.300 0.063 0.000 1.122 115 M CB 0.189 32.827 32.600 0.063 0.000 1.365 115 M HN -0.488 7.763 8.290 0.073 0.083 0.411 116 Y N 1.096 121.395 120.300 -0.001 0.000 2.145 116 Y HA -0.383 4.369 4.550 -0.001 -0.203 0.286 116 Y C 2.082 177.982 175.900 -0.001 0.000 1.145 116 Y CA 3.266 61.365 58.100 -0.001 0.000 1.148 116 Y CB 0.059 38.519 38.460 -0.001 0.000 0.981 116 Y HN 0.541 8.782 8.280 0.239 0.182 0.507 117 E N -1.451 118.794 120.200 0.075 0.000 2.077 117 E HA -0.476 3.833 4.350 -0.068 0.000 0.193 117 E C 2.342 178.896 176.600 -0.078 0.000 0.989 117 E CA 3.005 59.394 56.400 -0.018 0.000 0.800 117 E CB -0.244 29.487 29.700 0.051 0.000 0.746 117 E HN 0.408 8.767 8.360 0.195 0.118 0.452 118 L N -0.609 120.587 121.223 -0.044 0.000 2.046 118 L HA -0.371 3.947 4.340 -0.038 0.000 0.208 118 L C 1.651 178.471 176.870 -0.083 0.000 1.077 118 L CA 3.071 57.883 54.840 -0.047 0.000 0.747 118 L CB -0.236 41.811 42.059 -0.020 0.000 0.896 118 L HN -0.360 7.780 8.230 -0.007 0.086 0.432 119 Q N -3.354 116.371 119.800 -0.126 0.000 2.084 119 Q HA -0.348 3.935 4.340 -0.096 0.000 0.202 119 Q C 1.482 177.378 176.000 -0.173 0.000 0.978 119 Q CA 2.623 58.337 55.803 -0.149 0.000 0.844 119 Q CB -0.069 28.549 28.738 -0.200 0.000 0.898 119 Q HN -0.465 7.636 8.270 -0.127 0.093 0.426 120 K N -2.988 117.270 120.400 -0.237 0.000 2.097 120 K HA -0.203 4.002 4.320 -0.191 0.000 0.206 120 K C 2.690 179.226 176.600 -0.106 0.000 1.049 120 K CA 2.206 58.379 56.287 -0.190 0.000 0.933 120 K CB 0.143 32.520 32.500 -0.206 0.000 0.717 120 K HN -0.674 7.303 8.250 -0.302 0.091 0.442 121 L N -2.062 119.109 121.223 -0.086 0.000 2.046 121 L HA -0.303 4.010 4.340 -0.046 0.000 0.208 121 L C 1.177 178.017 176.870 -0.049 0.000 1.077 121 L CA 2.576 57.384 54.840 -0.054 0.000 0.747 121 L CB 0.090 42.125 42.059 -0.041 0.000 0.896 121 L HN -0.518 7.569 8.230 -0.096 0.085 0.432 122 N N -3.986 114.681 118.700 -0.055 0.000 2.757 122 N HA 0.107 4.824 4.740 -0.038 0.000 0.296 122 N C -1.650 173.828 175.510 -0.054 0.000 1.874 122 N CA -0.987 52.036 53.050 -0.045 0.000 0.885 122 N CB -0.703 37.764 38.487 -0.034 0.000 1.242 122 N HN -0.684 7.575 8.380 -0.067 0.081 0.488 123 S N 0.000 115.661 115.700 -0.065 0.000 2.498 123 S HA 0.000 4.396 4.470 -0.069 0.033 0.327 123 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 123 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 123 S HN 0.000 8.271 8.310 -0.065 0.000 0.517