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_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 4.317 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 1.130 120.927 119.800 -0.006 0.000 2.352 2 Q HA -0.005 4.332 4.340 -0.005 0.000 0.260 2 Q C 0.135 176.132 176.000 -0.006 0.000 0.976 2 Q CA -0.200 55.600 55.803 -0.006 0.000 0.881 2 Q CB 0.835 29.569 28.738 -0.007 0.000 1.235 2 Q HN 0.015 8.282 8.270 -0.006 0.000 0.419 3 S N 3.464 119.161 115.700 -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 -0.531 57.666 58.200 -0.004 0.000 1.052 3 S CB -0.739 62.459 63.200 -0.003 0.000 1.385 3 S HN 0.466 8.774 8.310 -0.004 0.000 0.490 4 R N 3.318 123.814 120.500 -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 1.819 116.369 114.554 -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 3.715 65.812 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 0.562 121.784 121.223 -0.003 0.000 2.056 6 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 6 L C 1.421 178.291 176.870 -0.001 0.000 1.078 6 L CA 2.518 57.358 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 0.091 0.433 7 L N -1.519 119.703 121.223 -0.001 0.000 2.079 7 L HA -0.519 3.821 4.340 0.001 0.000 0.210 7 L C 1.820 178.690 176.870 0.000 0.000 1.081 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 0.896 7 L HN -0.264 7.891 8.230 -0.003 0.074 0.433 8 A N -1.477 121.343 122.820 -0.001 0.000 1.940 8 A HA -0.317 4.003 4.320 0.001 0.000 0.219 8 A C 2.232 179.817 177.584 0.002 0.000 1.176 8 A CA 3.470 55.507 52.037 -0.000 0.000 0.631 8 A CB -1.145 17.854 19.000 -0.003 0.000 0.814 8 A HN 0.830 8.786 8.150 -0.003 0.193 0.446 9 G N -1.357 107.444 108.800 0.001 0.000 2.404 9 G HA2 -0.306 3.655 3.960 0.002 0.000 0.215 9 G HA3 -0.306 3.655 3.960 0.002 0.000 0.215 9 G C 1.225 176.127 174.900 0.003 0.000 1.174 9 G CA 1.732 46.833 45.100 0.002 0.000 0.780 9 G HN -0.527 7.671 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 -0.534 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 4.114 65.417 61.300 0.004 0.000 1.347 10 I CB -0.060 37.942 38.000 0.004 0.000 1.044 10 I HN 0.140 8.293 8.210 0.002 0.058 0.408 11 V N 0.188 120.106 119.914 0.007 0.000 2.332 11 V HA -0.445 3.864 4.120 0.010 -0.183 0.248 11 V C 2.680 178.780 176.094 0.010 0.000 1.055 11 V CA 4.459 66.765 62.300 0.009 0.000 1.038 11 V CB -0.653 31.177 31.823 0.011 0.000 0.651 11 V HN 0.573 8.649 8.190 0.005 0.118 0.450 12 Q N -0.382 119.423 119.800 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 3.279 59.087 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 -0.091 8.108 8.270 0.007 0.075 0.433 13 Q N 0.071 119.875 119.800 0.006 0.000 2.084 13 Q HA -0.371 3.972 4.340 0.005 0.000 0.202 13 Q C 2.387 178.390 176.000 0.006 0.000 0.978 13 Q CA 3.047 58.853 55.803 0.005 0.000 0.844 13 Q CB -0.514 28.227 28.738 0.005 0.000 0.898 13 Q HN 0.188 8.273 8.270 0.006 0.188 0.426 14 Q N -0.844 118.960 119.800 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 3.288 59.095 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 -0.253 8.017 8.270 0.007 0.004 0.426 15 Q N 0.217 120.021 119.800 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 3.425 59.233 55.803 0.008 0.000 0.840 15 Q CB -0.266 28.478 28.738 0.009 0.000 0.898 15 Q HN -0.449 7.739 8.270 0.009 0.088 0.424 16 Q N -0.525 119.278 119.800 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 59.062 55.803 0.005 0.000 0.844 16 Q CB 0.033 28.774 28.738 0.005 0.000 0.898 16 Q HN -0.222 8.051 8.270 0.006 0.000 0.426 17 L N -0.770 120.456 121.223 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 2.990 57.833 54.840 0.005 0.000 0.747 17 L CB -0.387 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 -0.430 120.796 121.223 0.004 0.000 2.046 18 L HA -0.440 3.901 4.340 0.003 0.000 0.208 18 L C 1.455 178.326 176.870 0.002 0.000 1.077 18 L CA 3.436 58.278 54.840 0.003 0.000 0.747 18 L CB -0.641 41.420 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 -0.667 119.735 120.400 0.003 0.000 2.104 19 D HA -0.283 4.357 4.640 0.000 0.000 0.194 19 D C 2.536 178.837 176.300 0.002 0.000 0.994 19 D CA 3.470 57.471 54.000 0.001 0.000 0.830 19 D CB -0.262 40.539 40.800 0.002 0.000 0.959 19 D HN 0.047 8.345 8.370 0.003 0.074 0.452 20 V N 0.233 120.149 119.914 0.003 0.000 2.332 20 V HA -0.463 3.660 4.120 0.004 0.000 0.248 20 V C 2.333 178.430 176.094 0.004 0.000 1.055 20 V CA 4.260 66.563 62.300 0.004 0.000 1.038 20 V CB -0.366 31.460 31.823 0.005 0.000 0.651 20 V HN -0.182 8.011 8.190 0.003 0.000 0.450 21 V N 0.973 120.890 119.914 0.004 0.000 2.332 21 V HA -0.460 3.883 4.120 0.005 -0.219 0.248 21 V C 2.177 178.272 176.094 0.002 0.000 1.055 21 V CA 4.773 67.076 62.300 0.004 0.000 1.038 21 V CB -0.391 31.434 31.823 0.003 0.000 0.651 21 V HN 0.278 8.471 8.190 0.004 0.000 0.450 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 2.191 178.790 176.600 -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 8.382 8.250 0.001 0.000 0.440 23 R N -1.750 118.749 120.500 -0.000 0.000 2.081 23 R HA -0.246 4.249 4.340 -0.002 -0.157 0.235 23 R C 2.957 179.259 176.300 0.004 0.000 1.131 23 R CA 3.278 59.378 56.100 0.000 0.000 0.960 23 R CB -0.432 29.869 30.300 0.002 0.000 0.856 23 R HN 0.125 8.312 8.270 0.000 0.083 0.436 24 Q N -0.571 119.233 119.800 0.006 0.000 2.096 24 Q HA -0.371 3.977 4.340 0.014 0.000 0.204 24 Q C 2.451 178.457 176.000 0.009 0.000 0.982 24 Q CA 3.345 59.154 55.803 0.010 0.000 0.850 24 Q CB -0.432 28.312 28.738 0.011 0.000 0.901 24 Q HN 0.326 8.505 8.270 0.005 0.094 0.422 25 Q N 0.214 120.016 119.800 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 8.002 8.270 0.002 0.100 0.424 26 E N 0.123 120.322 120.200 -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 3.177 59.575 56.400 -0.004 0.000 0.799 26 E CB -0.076 29.618 29.700 -0.010 0.000 0.748 26 E HN -0.514 7.845 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 4.062 4.340 0.022 0.000 0.209 27 L C 1.522 178.418 176.870 0.043 0.000 1.083 27 L CA 2.902 57.757 54.840 0.024 0.000 0.752 27 L CB -0.333 41.740 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 -1.662 119.583 121.223 0.035 0.000 2.046 28 L HA -0.429 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 3.304 58.171 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 0.623 8.659 8.230 0.024 0.208 0.432 29 R N -1.685 118.842 120.500 0.044 0.000 2.081 29 R HA -0.390 3.981 4.340 0.051 0.000 0.235 29 R C 2.574 178.954 176.300 0.133 0.000 1.131 29 R CA 3.687 59.825 56.100 0.063 0.000 0.960 29 R CB -0.230 30.089 30.300 0.032 0.000 0.856 29 R HN -0.389 7.805 8.270 0.027 0.092 0.436 30 L N -1.799 119.491 121.223 0.111 0.000 2.046 30 L HA -0.364 4.085 4.340 0.182 0.000 0.208 30 L C 1.847 178.872 176.870 0.258 0.000 1.077 30 L CA 3.088 58.026 54.840 0.162 0.000 0.747 30 L CB -0.719 41.386 42.059 0.076 0.000 0.896 30 L HN -0.409 7.771 8.230 0.068 0.090 0.432 31 T N -0.906 113.762 114.554 0.191 0.000 2.720 31 T HA -0.395 4.079 4.350 0.206 0.000 0.268 31 T C 1.958 176.816 174.700 0.264 0.000 1.037 31 T CA 4.116 66.339 62.100 0.205 0.000 1.144 31 T CB -0.235 68.725 68.868 0.154 0.000 0.864 31 T HN -0.294 7.955 8.240 0.140 0.075 0.444 32 V N 2.133 122.202 119.914 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 4.102 66.591 62.300 0.315 0.000 1.035 32 V CB -0.861 31.043 31.823 0.135 0.000 0.658 32 V HN -0.345 7.879 8.190 0.200 0.085 0.452 33 W N 0.562 121.949 121.300 0.145 0.000 2.355 33 W HA -0.372 4.371 4.660 0.139 0.000 0.309 33 W C 1.884 178.487 176.519 0.139 0.000 1.206 33 W CA 4.582 62.004 57.345 0.128 0.000 1.284 33 W CB -0.075 29.431 29.460 0.077 0.000 1.145 33 W HN 0.452 8.806 8.180 0.429 0.083 0.502 34 G N -2.850 106.148 108.800 0.330 0.000 2.421 34 G HA2 -0.470 3.355 3.960 -0.225 0.000 0.216 34 G HA3 -0.470 3.631 3.960 0.235 0.000 0.216 34 G C 0.998 175.880 174.900 -0.029 0.000 1.171 34 G CA 2.469 47.613 45.100 0.074 0.000 0.775 34 G HN 0.290 8.899 8.290 0.530 0.000 0.543 35 T N 4.156 118.781 114.554 0.119 0.000 2.684 35 T HA -0.448 3.948 4.350 0.076 0.000 0.267 35 T C 1.800 176.580 174.700 0.134 0.000 1.036 35 T CA 5.517 67.702 62.100 0.141 0.000 1.148 35 T CB -0.156 68.867 68.868 0.258 0.000 0.863 35 T HN -0.264 8.098 8.240 0.203 0.000 0.436 36 K N 1.182 121.724 120.400 0.236 0.000 2.057 36 K HA -0.359 4.200 4.320 0.398 0.000 0.206 36 K C 1.964 178.487 176.600 -0.128 0.000 1.050 36 K CA 3.111 59.534 56.287 0.226 0.000 0.935 36 K CB 0.018 32.715 32.500 0.328 0.000 0.715 36 K HN 0.209 8.529 8.250 0.299 0.109 0.439 37 N N 0.079 118.550 118.700 -0.381 0.000 2.104 37 N HA -0.234 4.227 4.740 -0.465 0.000 0.190 37 N C 2.260 177.573 175.510 -0.328 0.000 1.024 37 N CA 2.734 55.455 53.050 -0.548 0.000 0.853 37 N CB -0.368 37.441 38.487 -1.130 0.000 1.008 37 N HN 0.163 8.162 8.380 -0.438 0.118 0.424 38 L N -1.222 119.849 121.223 -0.254 0.000 2.079 38 L HA -0.442 3.800 4.340 -0.164 0.000 0.210 38 L C 1.837 178.582 176.870 -0.208 0.000 1.081 38 L CA 3.793 58.524 54.840 -0.181 0.000 0.752 38 L CB -0.455 41.530 42.059 -0.124 0.000 0.896 38 L HN 0.041 8.121 8.230 -0.240 0.005 0.433 39 Q N -1.077 118.560 119.800 -0.272 0.000 2.096 39 Q HA -0.340 3.766 4.340 -0.391 0.000 0.204 39 Q C 2.137 177.972 176.000 -0.275 0.000 0.982 39 Q CA 3.688 59.262 55.803 -0.382 0.000 0.850 39 Q CB -0.293 28.064 28.738 -0.634 0.000 0.901 39 Q HN -0.373 7.649 8.270 -0.245 0.101 0.422 40 T N -1.029 113.392 114.554 -0.222 0.000 2.746 40 T HA -0.305 3.951 4.350 -0.156 0.000 0.267 40 T C 2.499 177.125 174.700 -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 2.063 178.322 176.300 -0.069 0.000 1.131 41 R CA 3.559 59.612 56.100 -0.078 0.000 0.960 41 R CB -0.454 29.798 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 0.329 120.177 119.914 -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 4.173 66.411 62.300 -0.102 0.000 1.036 42 V CB -0.969 30.760 31.823 -0.157 0.000 0.654 42 V HN 0.464 8.475 8.190 -0.146 0.091 0.451 43 T N -1.187 113.297 114.554 -0.116 0.000 2.720 43 T HA -0.395 4.044 4.350 -0.110 -0.155 0.268 43 T C 1.787 176.451 174.700 -0.059 0.000 1.037 43 T CA 4.317 66.355 62.100 -0.103 0.000 1.144 43 T CB -0.487 68.308 68.868 -0.121 0.000 0.864 43 T HN -0.038 8.040 8.240 -0.147 0.073 0.444 44 A N 1.681 124.485 122.820 -0.027 0.000 1.902 44 A HA -0.250 4.061 4.320 -0.015 0.000 0.217 44 A C 2.039 179.710 177.584 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 -1.683 118.959 120.570 0.120 0.000 2.286 45 I HA -0.651 3.689 4.170 0.284 0.000 0.248 45 I C 1.972 178.154 176.117 0.108 0.000 1.115 45 I CA 4.312 65.703 61.300 0.152 0.000 1.392 45 I CB -0.234 37.795 38.000 0.049 0.000 1.065 45 I HN 0.350 8.413 8.210 0.050 0.177 0.418 46 E N -0.347 119.867 120.200 0.022 0.000 2.085 46 E HA -0.517 3.834 4.350 0.000 0.000 0.194 46 E C 2.336 178.919 176.600 -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 0.279 8.549 8.360 -0.002 0.089 0.453 47 K N -0.364 119.990 120.400 -0.075 0.000 2.026 47 K HA -0.327 3.906 4.320 -0.146 0.000 0.208 47 K C 2.732 179.221 176.600 -0.185 0.000 1.048 47 K CA 3.392 59.571 56.287 -0.181 0.000 0.929 47 K CB -0.049 32.256 32.500 -0.325 0.000 0.713 47 K HN -0.699 7.506 8.250 -0.065 0.006 0.439 48 Y N -1.424 118.862 120.300 -0.023 0.000 2.207 48 Y HA -0.303 4.240 4.550 -0.013 0.000 0.287 48 Y C 2.475 178.373 175.900 -0.005 0.000 1.156 48 Y CA 3.478 61.570 58.100 -0.014 0.000 1.182 48 Y CB -0.336 38.114 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 2.124 179.028 176.870 0.057 0.000 1.077 49 L CA 3.107 57.999 54.840 0.086 0.000 0.747 49 L CB -0.476 41.615 42.059 0.054 0.000 0.896 49 L HN 0.266 8.487 8.230 0.135 0.090 0.432 50 K N -0.620 119.790 120.400 0.017 0.000 2.097 50 K HA -0.417 3.901 4.320 -0.005 0.000 0.205 50 K C 2.034 178.650 176.600 0.026 0.000 1.050 50 K CA 3.586 59.872 56.287 -0.003 0.000 0.938 50 K CB -0.341 32.132 32.500 -0.044 0.000 0.718 50 K HN -0.383 7.769 8.250 0.000 0.098 0.442 51 D N -0.590 119.823 120.400 0.022 0.000 2.158 51 D HA -0.261 4.395 4.640 0.027 0.000 0.197 51 D C 2.746 179.096 176.300 0.083 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 -0.388 7.896 8.370 0.002 0.087 0.456 52 Q N -0.982 118.876 119.800 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 -0.074 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 -1.860 121.040 122.820 0.133 0.000 1.997 53 A HA -0.365 4.075 4.320 0.200 0.000 0.221 53 A C 1.552 179.236 177.584 0.166 0.000 1.172 53 A CA 3.099 55.235 52.037 0.165 0.000 0.645 53 A CB -0.870 18.212 19.000 0.137 0.000 0.813 53 A HN -0.466 7.680 8.150 0.110 0.070 0.454 54 Q N -1.640 118.253 119.800 0.155 0.000 2.084 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 0.978 54 Q CA 1.918 57.845 55.803 0.206 0.000 0.844 54 Q CB 0.209 29.059 28.738 0.187 0.000 0.898 54 Q HN -0.715 7.503 8.270 0.126 0.128 0.426 55 L N -1.567 119.833 121.223 0.295 0.000 2.433 55 L HA -0.213 4.592 4.340 0.776 0.000 0.275 55 L C -0.890 176.153 176.870 0.289 0.000 1.128 55 L CA 0.684 55.763 54.840 0.398 0.000 0.875 55 L CB -0.770 41.417 42.059 0.212 0.000 1.171 55 L HN -0.054 8.170 8.230 0.208 0.130 0.463 56 N N 4.719 123.582 118.700 0.271 0.000 3.233 56 N HA 0.064 4.870 4.740 0.109 0.000 0.244 56 N C -0.866 174.686 175.510 0.070 0.000 1.007 56 N CA 0.249 53.361 53.050 0.102 0.000 1.103 56 N CB 2.073 40.566 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 1.421 124.205 122.820 -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 52.418 52.037 -0.034 0.000 0.793 57 A CB 0.967 19.939 19.000 -0.047 0.000 1.334 57 A HN -0.210 7.790 8.150 -0.250 0.000 0.408 58 W N 1.935 123.228 121.300 -0.010 0.000 2.496 58 W HA 0.004 4.579 4.660 -0.142 0.000 0.327 58 W C 0.922 177.416 176.519 -0.042 0.000 1.086 58 W CA -0.068 57.221 57.345 -0.093 0.000 1.222 58 W CB 1.506 30.886 29.460 -0.133 0.000 1.304 58 W HN -0.135 8.261 8.180 0.361 0.000 0.547 59 G N 0.109 108.987 108.800 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 0.285 175.278 174.900 0.154 0.000 0.982 59 G CA 0.532 45.719 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 0.033 122.940 122.820 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 0.242 52.377 52.037 0.163 0.000 1.205 60 A CB -1.941 17.113 19.000 0.090 0.000 0.881 60 A HN 0.186 8.306 8.150 0.116 0.099 0.558 61 A N -1.834 120.912 122.820 -0.124 0.000 2.511 61 A HA 0.139 4.460 4.320 0.001 0.000 0.292 61 A C -1.658 175.472 177.584 -0.756 0.000 1.045 61 A CA 0.303 52.206 52.037 -0.223 0.000 0.870 61 A CB 1.005 19.904 19.000 -0.169 0.000 1.361 61 A HN -0.320 7.496 8.150 -0.329 0.136 0.396 62 F N 0.143 120.109 119.950 0.027 0.000 2.654 62 F HA 0.196 4.742 4.527 0.033 0.000 0.303 62 F C -0.072 175.733 175.800 0.008 0.000 1.099 62 F CA 0.482 58.497 58.000 0.025 0.000 1.270 62 F CB 0.950 39.967 39.000 0.028 0.000 1.024 62 F HN 0.170 8.604 8.300 0.223 0.000 0.548 63 R N -2.835 117.674 120.500 0.015 0.000 2.569 63 R HA 0.103 4.460 4.340 0.029 0.000 0.422 63 R C -1.417 174.860 176.300 -0.040 0.000 0.980 63 R CA -0.094 56.014 56.100 0.014 0.000 1.164 63 R CB 0.317 30.640 30.300 0.039 0.000 1.520 63 R HN -0.141 8.037 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 -0.773 54.959 55.803 -0.119 0.000 0.816 64 Q CB 3.432 32.101 28.738 -0.115 0.000 1.387 64 Q HN -0.473 7.651 8.270 -0.140 0.063 0.413 65 V N 2.137 121.950 119.914 -0.169 0.000 2.615 65 V HA 0.132 4.100 4.120 -0.253 0.000 0.308 65 V C -1.183 174.749 176.094 -0.270 0.000 1.257 65 V CA -0.343 61.830 62.300 -0.211 0.000 1.454 65 V CB -2.175 29.570 31.823 -0.129 0.000 1.537 65 V HN 0.432 8.545 8.190 -0.130 0.000 0.566 66 A N 3.040 125.640 122.820 -0.368 0.000 2.587 66 A HA 0.308 4.432 4.320 -0.328 0.000 0.293 66 A C -2.073 175.219 177.584 -0.487 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 -0.489 118.480 119.070 -0.168 0.000 2.589 67 H HA 0.210 4.608 4.556 -0.264 0.000 0.351 67 H C -0.730 174.396 175.328 -0.337 0.000 1.074 67 H CA -0.366 55.514 56.048 -0.280 0.000 1.203 67 H CB 2.485 32.050 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 4.869 119.288 114.554 -0.226 0.000 2.733 68 T HA 0.174 4.420 4.350 -0.174 0.000 0.294 68 T C -1.159 173.327 174.700 -0.357 0.000 0.956 68 T CA -0.775 61.188 62.100 -0.228 0.000 0.987 68 T CB 0.399 69.176 68.868 -0.152 0.000 0.920 68 T HN 0.320 8.439 8.240 -0.202 0.000 0.470 69 T N 7.792 122.179 114.554 -0.279 0.000 2.786 69 T HA 0.235 4.468 4.350 -0.328 -0.079 0.283 69 T C -1.364 173.289 174.700 -0.078 0.000 0.992 69 T CA -1.518 60.437 62.100 -0.241 0.000 0.954 69 T CB 0.955 69.708 68.868 -0.192 0.000 0.934 69 T HN 0.196 8.319 8.240 -0.196 0.000 0.440 70 V N 9.225 129.126 119.914 -0.023 0.000 2.320 70 V HA 0.344 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 1.169 9.884 8.190 -0.031 -0.544 0.444 71 P HA 0.070 4.727 4.420 0.139 -0.154 0.230 71 P C -1.704 175.682 177.300 0.144 0.000 1.791 71 P CA -1.450 61.723 63.100 0.121 0.000 1.020 71 P CB -1.861 29.885 31.700 0.075 0.000 1.977 72 W N 3.471 124.784 121.300 0.022 0.000 2.381 72 W HA -0.068 4.601 4.660 0.015 0.000 0.321 72 W C -2.396 174.137 176.519 0.023 0.000 1.407 72 W CA -1.098 56.259 57.345 0.019 0.000 1.274 72 W CB -0.418 29.052 29.460 0.017 0.000 1.310 72 W HN -0.447 7.882 8.180 0.343 0.057 0.551 73 P HA -0.116 4.125 4.420 -0.299 0.000 0.267 73 P C -1.952 175.035 177.300 -0.521 0.000 1.175 73 P CA 0.500 63.257 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 0.287 118.862 118.700 -0.208 0.000 2.218 74 N HA -0.075 4.680 4.740 0.025 0.000 0.224 74 N C -1.412 174.076 175.510 -0.038 0.000 1.248 74 N CA 0.200 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 0.032 122.809 122.820 -0.072 0.000 2.274 75 A HA 0.177 4.490 4.320 -0.011 0.000 0.309 75 A C -0.855 176.699 177.584 -0.050 0.000 1.226 75 A CA -0.995 51.017 52.037 -0.042 0.000 0.853 75 A CB 0.588 19.563 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 3.756 119.455 115.700 -0.001 0.000 2.494 76 S HA -0.003 4.485 4.470 0.031 0.000 0.312 76 S C -0.370 174.274 174.600 0.072 0.000 1.121 76 S CA -0.350 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 5.818 127.052 121.223 0.019 0.000 2.380 77 L HA 0.015 4.478 4.340 -0.096 -0.181 0.273 77 L C 0.497 177.261 176.870 -0.177 0.000 1.138 77 L CA 0.052 54.847 54.840 -0.074 0.000 0.832 77 L CB 0.412 42.411 42.059 -0.098 0.000 1.124 77 L HN -0.462 7.770 8.230 0.004 0.000 0.454 78 T N 4.273 118.595 114.554 -0.387 0.000 2.832 78 T HA 0.359 3.506 4.350 -2.005 0.000 0.313 78 T C -1.210 173.018 174.700 -0.786 0.000 1.035 78 T CA -3.205 58.275 62.100 -1.034 0.000 0.950 78 T CB 0.248 68.618 68.868 -0.829 0.000 0.984 78 T HN -0.039 8.029 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 32.779 31.700 -0.220 0.000 0.859 80 K N -3.538 116.655 120.400 -0.345 0.000 2.354 80 K HA 0.036 4.309 4.320 -0.079 0.000 0.210 80 K C 2.090 178.654 176.600 -0.060 0.000 1.184 80 K CA 1.182 57.402 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 -1.984 119.335 121.300 0.031 0.000 2.352 81 W HA -0.193 4.492 4.660 0.042 0.000 0.322 81 W C 1.279 177.836 176.519 0.063 0.000 1.208 81 W CA 2.829 60.198 57.345 0.040 0.000 1.286 81 W CB -1.260 28.217 29.460 0.027 0.000 1.167 81 W HN -0.214 8.062 8.180 0.160 0.000 0.469 82 N N 1.813 120.148 118.700 -0.608 0.000 2.251 82 N HA -0.172 4.675 4.740 0.178 0.000 0.181 82 N C 2.295 177.766 175.510 -0.066 0.000 1.019 82 N CA 1.905 54.876 53.050 -0.131 0.000 0.862 82 N CB -0.234 38.170 38.487 -0.139 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 4.092 57.090 53.050 -0.088 0.000 0.852 83 N CB 0.187 38.563 38.487 -0.184 0.000 1.018 83 N HN -0.239 7.819 8.380 -0.537 0.000 0.423 84 E N -0.111 120.094 120.200 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 7.766 8.360 -0.064 0.105 0.449 85 T N -0.789 113.847 114.554 0.136 0.000 2.777 85 T HA -0.312 4.116 4.350 0.130 0.000 0.266 85 T C 1.690 176.513 174.700 0.204 0.000 1.040 85 T CA 3.310 65.504 62.100 0.158 0.000 1.141 85 T CB -0.092 68.876 68.868 0.167 0.000 0.868 85 T HN -0.501 7.809 8.240 0.116 0.000 0.444 86 W N 3.516 124.864 121.300 0.081 0.000 2.358 86 W HA -0.474 4.306 4.660 0.200 0.000 0.303 86 W C 1.540 178.198 176.519 0.232 0.000 1.208 86 W CA 4.591 62.026 57.345 0.150 0.000 1.274 86 W CB 0.182 29.668 29.460 0.043 0.000 1.138 86 W HN 0.804 8.991 8.180 0.340 0.197 0.515 87 Q N -2.100 117.894 119.800 0.323 0.000 2.084 87 Q HA -0.509 3.981 4.340 0.250 0.000 0.202 87 Q C 2.411 178.483 176.000 0.121 0.000 0.978 87 Q CA 3.917 59.846 55.803 0.209 0.000 0.844 87 Q CB -0.299 28.527 28.738 0.148 0.000 0.898 87 Q HN 0.208 8.661 8.270 0.306 0.000 0.426 88 E N 0.370 120.641 120.200 0.119 0.000 2.085 88 E HA -0.367 4.037 4.350 0.091 0.000 0.194 88 E C 1.987 178.621 176.600 0.057 0.000 0.994 88 E CA 2.965 59.419 56.400 0.091 0.000 0.801 88 E CB -0.131 29.625 29.700 0.094 0.000 0.743 88 E HN -0.487 7.889 8.360 0.139 0.068 0.453 89 W N 0.457 121.647 121.300 -0.182 0.000 2.355 89 W HA -0.426 4.108 4.660 -0.210 0.000 0.309 89 W C 1.723 178.074 176.519 -0.281 0.000 1.206 89 W CA 4.130 61.289 57.345 -0.310 0.000 1.284 89 W CB 0.103 29.177 29.460 -0.643 0.000 1.145 89 W HN 0.478 8.555 8.180 0.157 0.196 0.502 90 E N -0.799 119.180 120.200 -0.370 0.000 2.077 90 E HA -0.479 3.257 4.350 -1.023 0.000 0.193 90 E C 2.544 178.937 176.600 -0.344 0.000 0.989 90 E CA 3.492 59.583 56.400 -0.515 0.000 0.800 90 E CB -0.232 29.410 29.700 -0.097 0.000 0.746 90 E HN 0.146 8.466 8.360 -0.066 0.000 0.452 91 R N -1.577 118.829 120.500 -0.157 0.000 2.073 91 R HA -0.303 3.925 4.340 -0.187 0.000 0.234 91 R C 2.479 178.772 176.300 -0.013 0.000 1.134 91 R CA 2.641 58.692 56.100 -0.081 0.000 0.952 91 R CB -0.493 29.876 30.300 0.115 0.000 0.850 91 R HN 0.322 8.366 8.270 -0.081 0.177 0.433 92 K N -0.106 120.298 120.400 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 3.517 59.840 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 0.088 8.198 8.250 -0.051 0.109 0.440 93 V N 0.229 119.956 119.914 -0.311 0.000 2.343 93 V HA -0.597 3.371 4.120 -0.252 0.000 0.247 93 V C 1.753 177.710 176.094 -0.229 0.000 1.051 93 V CA 4.774 66.875 62.300 -0.331 0.000 1.036 93 V CB -0.188 31.293 31.823 -0.571 0.000 0.654 93 V HN -0.336 7.578 8.190 -0.459 0.001 0.451 94 D N 0.643 120.877 120.400 -0.276 0.000 2.092 94 D HA -0.229 4.261 4.640 -0.251 0.000 0.193 94 D C 2.401 178.521 176.300 -0.299 0.000 0.994 94 D CA 3.484 57.291 54.000 -0.321 0.000 0.828 94 D CB -0.117 40.405 40.800 -0.463 0.000 0.963 94 D HN -0.306 7.788 8.370 -0.307 0.093 0.450 95 F N -0.506 119.386 119.950 -0.097 0.000 2.102 95 F HA -0.290 4.202 4.527 -0.057 0.000 0.298 95 F C 2.613 178.372 175.800 -0.068 0.000 1.105 95 F CA 3.791 61.749 58.000 -0.071 0.000 1.239 95 F CB -0.117 38.844 39.000 -0.064 0.000 0.991 95 F HN 0.003 8.167 8.300 -0.227 0.000 0.474 96 L N -2.281 119.003 121.223 0.101 0.000 2.093 96 L HA -0.466 3.904 4.340 0.050 0.000 0.208 96 L C 1.900 178.766 176.870 -0.008 0.000 1.085 96 L CA 3.238 58.097 54.840 0.032 0.000 0.755 96 L CB -0.594 41.462 42.059 -0.005 0.000 0.904 96 L HN 0.503 8.788 8.230 0.092 0.000 0.435 97 E N 0.174 120.345 120.200 -0.048 0.000 2.077 97 E HA -0.457 3.865 4.350 -0.046 0.000 0.193 97 E C 2.237 178.811 176.600 -0.043 0.000 0.989 97 E CA 3.747 60.112 56.400 -0.058 0.000 0.800 97 E CB -0.237 29.407 29.700 -0.094 0.000 0.746 97 E HN 0.621 8.815 8.360 -0.072 0.123 0.452 98 E N -0.630 119.541 120.200 -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 2.979 59.360 56.400 -0.032 0.000 0.801 98 E CB 0.007 29.680 29.700 -0.044 0.000 0.750 98 E HN 0.232 8.442 8.360 -0.068 0.110 0.452 99 N N 0.264 118.977 118.700 0.021 0.000 2.084 99 N HA -0.263 4.494 4.740 0.028 0.000 0.190 99 N C 2.337 177.852 175.510 0.008 0.000 1.030 99 N CA 3.522 56.587 53.050 0.025 0.000 0.849 99 N CB 0.214 38.722 38.487 0.035 0.000 1.012 99 N HN -0.235 8.090 8.380 0.032 0.074 0.423 100 I N -0.503 120.068 120.570 0.001 0.000 2.179 100 I HA -0.515 3.655 4.170 -0.001 0.000 0.242 100 I C 1.677 177.790 176.117 -0.006 0.000 1.088 100 I CA 4.371 65.669 61.300 -0.004 0.000 1.357 100 I CB -0.118 37.877 38.000 -0.009 0.000 1.051 100 I HN 0.589 8.692 8.210 -0.000 0.107 0.409 101 T N -0.433 114.114 114.554 -0.011 0.000 2.746 101 T HA -0.441 3.902 4.350 -0.012 0.000 0.267 101 T C 1.836 176.531 174.700 -0.008 0.000 1.039 101 T CA 4.589 66.682 62.100 -0.012 0.000 1.142 101 T CB -0.247 68.609 68.868 -0.019 0.000 0.866 101 T HN -0.026 8.205 8.240 -0.015 0.000 0.444 102 A N 2.826 125.643 122.820 -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 18.423 19.000 0.004 0.000 0.822 102 A HN 0.122 8.269 8.150 -0.004 0.000 0.443 103 L N -1.966 119.257 121.223 -0.000 0.000 2.046 103 L HA -0.413 3.928 4.340 0.000 0.000 0.208 103 L C 2.622 179.491 176.870 -0.002 0.000 1.077 103 L CA 3.054 57.894 54.840 0.000 0.000 0.747 103 L CB -0.278 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 -1.701 119.521 121.223 -0.003 0.000 2.046 104 L HA -0.524 3.814 4.340 -0.002 0.000 0.208 104 L C 2.039 178.906 176.870 -0.005 0.000 1.077 104 L CA 3.586 58.424 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 0.588 8.637 8.230 -0.004 0.178 0.432 105 E N 0.472 120.668 120.200 -0.006 0.000 2.058 105 E HA -0.433 3.911 4.350 -0.009 0.000 0.194 105 E C 2.416 179.012 176.600 -0.007 0.000 0.997 105 E CA 3.309 59.704 56.400 -0.008 0.000 0.801 105 E CB -0.187 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 -0.611 119.586 120.200 -0.005 0.000 2.072 106 E HA -0.323 4.023 4.350 -0.006 0.000 0.191 106 E C 2.324 178.922 176.600 -0.003 0.000 0.985 106 E CA 2.791 59.188 56.400 -0.004 0.000 0.801 106 E CB -0.068 29.630 29.700 -0.002 0.000 0.750 106 E HN -0.428 7.929 8.360 -0.004 0.000 0.452 107 A N -0.420 122.400 122.820 -0.001 0.000 1.877 107 A HA -0.351 3.971 4.320 0.002 0.000 0.216 107 A C 2.270 179.854 177.584 0.001 0.000 1.186 107 A CA 3.477 55.515 52.037 0.001 0.000 0.620 107 A CB -0.911 18.090 19.000 0.001 0.000 0.822 107 A HN 0.579 8.550 8.150 -0.002 0.178 0.443 108 Q N -0.923 118.876 119.800 -0.002 0.000 2.061 108 Q HA -0.401 3.939 4.340 0.000 0.000 0.204 108 Q C 2.662 178.659 176.000 -0.005 0.000 0.984 108 Q CA 3.286 59.088 55.803 -0.003 0.000 0.846 108 Q CB -0.015 28.719 28.738 -0.006 0.000 0.902 108 Q HN 0.188 8.346 8.270 -0.003 0.111 0.421 109 I N 0.116 120.680 120.570 -0.009 0.000 2.127 109 I HA -0.577 3.580 4.170 -0.021 0.000 0.241 109 I C 1.927 178.039 176.117 -0.008 0.000 1.075 109 I CA 4.103 65.394 61.300 -0.015 0.000 1.334 109 I CB -0.190 37.799 38.000 -0.017 0.000 1.040 109 I HN 0.008 8.213 8.210 -0.009 0.000 0.405 110 Q N -0.796 119.003 119.800 -0.002 0.000 2.079 110 Q HA -0.471 3.873 4.340 0.007 0.000 0.200 110 Q C 2.207 178.216 176.000 0.014 0.000 0.974 110 Q CA 3.608 59.415 55.803 0.006 0.000 0.840 110 Q CB 0.057 28.799 28.738 0.006 0.000 0.898 110 Q HN 0.457 8.610 8.270 -0.003 0.115 0.430 111 Q N 0.553 120.361 119.800 0.012 0.000 2.084 111 Q HA -0.362 3.989 4.340 0.019 0.000 0.202 111 Q C 2.334 178.351 176.000 0.028 0.000 0.978 111 Q CA 3.051 58.865 55.803 0.018 0.000 0.844 111 Q CB -0.379 28.366 28.738 0.012 0.000 0.898 111 Q HN 0.818 8.893 8.270 0.007 0.200 0.426 112 E N -0.551 119.662 120.200 0.022 0.000 2.051 112 E HA -0.402 3.974 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 3.164 59.585 56.400 0.035 0.000 0.799 112 E CB -0.154 29.549 29.700 0.004 0.000 0.748 112 E HN -0.104 8.263 8.360 0.011 0.000 0.449 113 K N -1.102 119.327 120.400 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 3.551 59.893 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 -0.320 7.943 8.250 0.021 0.000 0.440 114 N N -0.126 118.618 118.700 0.075 0.000 2.104 114 N HA -0.267 4.507 4.740 0.057 0.000 0.190 114 N C 2.291 177.839 175.510 0.062 0.000 1.024 114 N CA 2.805 55.890 53.050 0.059 0.000 0.853 114 N CB -0.357 38.152 38.487 0.036 0.000 1.008 114 N HN -0.099 8.314 8.380 0.054 0.000 0.424 115 M N 0.902 120.545 119.600 0.072 0.000 2.132 115 M HA -0.354 4.148 4.480 0.036 0.000 0.263 115 M C 1.479 177.831 176.300 0.086 0.000 1.065 115 M CA 4.034 59.372 55.300 0.063 0.000 1.122 115 M CB 0.190 32.827 32.600 0.063 0.000 1.365 115 M HN -0.487 7.764 8.290 0.073 0.083 0.411 116 Y N 1.092 121.392 120.300 -0.001 0.000 2.145 116 Y HA -0.383 4.370 4.550 -0.001 -0.203 0.286 116 Y C 2.081 177.981 175.900 -0.001 0.000 1.145 116 Y CA 3.262 61.361 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 0.539 8.781 8.280 0.239 0.182 0.507 117 E N -1.448 118.797 120.200 0.075 0.000 2.077 117 E HA -0.476 3.833 4.350 -0.068 0.000 0.193 117 E C 2.342 178.895 176.600 -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 0.409 8.769 8.360 0.195 0.118 0.452 118 L N -0.606 120.590 121.223 -0.044 0.000 2.046 118 L HA -0.371 3.947 4.340 -0.037 0.000 0.208 118 L C 1.646 178.466 176.870 -0.083 0.000 1.077 118 L CA 3.074 57.886 54.840 -0.047 0.000 0.747 118 L CB -0.237 41.810 42.059 -0.020 0.000 0.896 118 L HN -0.359 7.781 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 0.092 0.426 120 K N -2.981 117.277 120.400 -0.237 0.000 2.097 120 K HA -0.204 4.002 4.320 -0.191 0.000 0.206 120 K C 2.692 179.228 176.600 -0.106 0.000 1.049 120 K CA 2.208 58.381 56.287 -0.190 0.000 0.933 120 K CB 0.139 32.515 32.500 -0.206 0.000 0.717 120 K HN -0.675 7.302 8.250 -0.302 0.091 0.442 121 L N -1.997 119.175 121.223 -0.086 0.000 2.042 121 L HA -0.302 4.010 4.340 -0.046 0.000 0.210 121 L C 1.204 178.044 176.870 -0.049 0.000 1.076 121 L CA 2.586 57.394 54.840 -0.054 0.000 0.749 121 L CB 0.100 42.135 42.059 -0.041 0.000 0.893 121 L HN -0.520 7.560 8.230 -0.096 0.092 0.432 122 N N -3.971 114.695 118.700 -0.055 0.000 2.757 122 N HA 0.106 4.823 4.740 -0.038 0.000 0.296 122 N C -1.643 173.835 175.510 -0.054 0.000 1.874 122 N CA -0.997 52.026 53.050 -0.045 0.000 0.885 122 N CB -0.734 37.733 38.487 -0.034 0.000 1.242 122 N HN -0.683 7.580 8.380 -0.066 0.078 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