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_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 4.317 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 1.132 120.928 119.800 -0.006 0.000 2.352 2 Q HA -0.005 4.332 4.340 -0.005 0.000 0.260 2 Q C 0.134 176.131 176.000 -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 8.282 8.270 -0.006 0.000 0.419 3 S N 3.465 119.162 115.700 -0.005 0.000 3.812 3 S HA 0.188 4.655 4.470 -0.004 0.000 0.195 3 S C 0.291 174.888 174.600 -0.005 0.000 1.460 3 S CA -0.530 57.667 58.200 -0.004 0.000 1.052 3 S CB -0.739 62.460 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 3.321 123.817 120.500 -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 1.819 116.369 114.554 -0.006 0.000 2.759 5 T HA -0.252 4.095 4.350 -0.006 0.000 0.269 5 T C 1.931 176.629 174.700 -0.003 0.000 1.042 5 T CA 3.715 65.812 62.100 -0.005 0.000 1.140 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 0.455 6 L N 0.561 121.782 121.223 -0.003 0.000 2.056 6 L HA -0.213 4.127 4.340 -0.001 0.000 0.207 6 L C 1.419 178.289 176.870 -0.001 0.000 1.078 6 L CA 2.517 57.357 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 7.845 8.230 -0.003 0.091 0.433 7 L N -1.514 119.708 121.223 -0.001 0.000 2.042 7 L HA -0.519 3.822 4.340 0.001 0.000 0.210 7 L C 1.820 178.690 176.870 0.000 0.000 1.076 7 L CA 3.552 58.392 54.840 -0.000 0.000 0.749 7 L CB -0.858 41.200 42.059 -0.002 0.000 0.893 7 L HN -0.263 7.892 8.230 -0.003 0.074 0.432 8 A N -1.476 121.343 122.820 -0.001 0.000 1.908 8 A HA -0.317 4.003 4.320 0.001 0.000 0.218 8 A C 2.233 179.818 177.584 0.002 0.000 1.181 8 A CA 3.471 55.508 52.037 -0.000 0.000 0.627 8 A CB -1.145 17.853 19.000 -0.003 0.000 0.818 8 A HN 0.830 8.786 8.150 -0.003 0.193 0.445 9 G N -1.355 107.446 108.800 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 1.226 176.128 174.900 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 7.671 8.290 0.000 0.092 0.537 10 I N 2.794 123.366 120.570 0.003 0.000 2.163 10 I HA -0.534 3.638 4.170 0.004 0.000 0.243 10 I C 1.830 177.950 176.117 0.006 0.000 1.085 10 I CA 4.113 65.415 61.300 0.004 0.000 1.347 10 I CB -0.061 37.942 38.000 0.004 0.000 1.044 10 I HN 0.141 8.294 8.210 0.002 0.058 0.408 11 V N 0.191 120.109 119.914 0.007 0.000 2.332 11 V HA -0.446 3.864 4.120 0.010 -0.183 0.248 11 V C 2.680 178.779 176.094 0.010 0.000 1.055 11 V CA 4.460 66.765 62.300 0.009 0.000 1.038 11 V CB -0.654 31.176 31.823 0.011 0.000 0.651 11 V HN 0.574 8.649 8.190 0.005 0.118 0.450 12 Q N -0.381 119.423 119.800 0.008 0.000 2.119 12 Q HA -0.330 4.015 4.340 0.009 0.000 0.201 12 Q C 2.503 178.507 176.000 0.007 0.000 0.972 12 Q CA 3.280 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 -0.089 8.110 8.270 0.007 0.075 0.433 13 Q N 0.068 119.871 119.800 0.006 0.000 2.096 13 Q HA -0.372 3.972 4.340 0.005 0.000 0.204 13 Q C 2.387 178.390 176.000 0.006 0.000 0.982 13 Q CA 3.049 58.855 55.803 0.005 0.000 0.850 13 Q CB -0.515 28.226 28.738 0.005 0.000 0.901 13 Q HN 0.188 8.273 8.270 0.006 0.188 0.422 14 Q N -0.850 118.954 119.800 0.007 0.000 2.084 14 Q HA -0.441 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 0.219 120.024 119.800 0.008 0.000 2.061 15 Q HA -0.417 3.927 4.340 0.008 0.000 0.204 15 Q C 2.379 178.382 176.000 0.006 0.000 0.984 15 Q CA 3.427 59.234 55.803 0.008 0.000 0.846 15 Q CB -0.266 28.477 28.738 0.009 0.000 0.902 15 Q HN -0.449 7.738 8.270 0.009 0.088 0.421 16 Q N -0.532 119.272 119.800 0.006 0.000 2.124 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 0.977 16 Q CA 3.256 59.061 55.803 0.005 0.000 0.850 16 Q CB 0.033 28.774 28.738 0.005 0.000 0.901 16 Q HN -0.222 8.051 8.270 0.006 0.000 0.429 17 L N -0.769 120.457 121.223 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 41.675 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 -0.428 120.797 121.223 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 8.489 8.230 0.005 0.188 0.432 19 D N -0.665 119.736 120.400 0.003 0.000 2.104 19 D HA -0.283 4.357 4.640 0.000 0.000 0.194 19 D C 2.537 178.838 176.300 0.002 0.000 0.994 19 D CA 3.471 57.472 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 8.344 8.370 0.003 0.074 0.452 20 V N 0.232 120.148 119.914 0.003 0.000 2.343 20 V HA -0.462 3.660 4.120 0.004 0.000 0.247 20 V C 2.332 178.429 176.094 0.004 0.000 1.051 20 V CA 4.261 66.563 62.300 0.004 0.000 1.036 20 V CB -0.365 31.462 31.823 0.005 0.000 0.654 20 V HN -0.181 8.011 8.190 0.003 0.000 0.451 21 V N 0.978 120.894 119.914 0.004 0.000 2.287 21 V HA -0.460 3.882 4.120 0.005 -0.219 0.248 21 V C 2.178 178.273 176.094 0.002 0.000 1.053 21 V CA 4.775 67.077 62.300 0.004 0.000 1.027 21 V CB -0.390 31.435 31.823 0.003 0.000 0.646 21 V HN 0.278 8.471 8.190 0.004 0.000 0.447 22 K N -0.602 119.798 120.400 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 -0.246 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 -0.431 29.870 30.300 0.002 0.000 0.856 23 R HN 0.124 8.311 8.270 0.000 0.083 0.436 24 Q N -0.573 119.231 119.800 0.006 0.000 2.124 24 Q HA -0.371 3.977 4.340 0.014 0.000 0.202 24 Q C 2.450 178.456 176.000 0.009 0.000 0.977 24 Q CA 3.344 59.153 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 0.429 25 Q N 0.217 120.019 119.800 0.003 0.000 2.020 25 Q HA -0.350 3.990 4.340 -0.001 0.000 0.202 25 Q C 2.341 178.341 176.000 0.000 0.000 0.982 25 Q CA 3.066 58.869 55.803 -0.001 0.000 0.838 25 Q CB -0.609 28.125 28.738 -0.006 0.000 0.899 25 Q HN -0.169 8.002 8.270 0.002 0.099 0.423 26 E N 0.124 120.323 120.200 -0.002 0.000 2.051 26 E HA -0.403 3.942 4.350 -0.007 0.000 0.192 26 E C 2.486 179.089 176.600 0.006 0.000 0.991 26 E CA 3.178 59.575 56.400 -0.004 0.000 0.799 26 E CB -0.077 29.616 29.700 -0.010 0.000 0.748 26 E HN -0.516 7.843 8.360 -0.003 0.000 0.449 27 L N 0.249 121.479 121.223 0.011 0.000 2.046 27 L HA -0.292 4.061 4.340 0.022 0.000 0.208 27 L C 1.524 178.420 176.870 0.043 0.000 1.077 27 L CA 2.905 57.759 54.840 0.024 0.000 0.747 27 L CB -0.332 41.741 42.059 0.023 0.000 0.896 27 L HN 0.234 8.362 8.230 0.008 0.107 0.432 28 L N -1.671 119.573 121.223 0.035 0.000 2.042 28 L HA -0.428 3.947 4.340 0.059 0.000 0.210 28 L C 2.549 179.454 176.870 0.059 0.000 1.076 28 L CA 3.301 58.168 54.840 0.045 0.000 0.749 28 L CB -0.635 41.438 42.059 0.022 0.000 0.893 28 L HN 0.623 8.659 8.230 0.024 0.208 0.432 29 R N -1.686 118.841 120.500 0.044 0.000 2.081 29 R HA -0.389 3.982 4.340 0.051 0.000 0.235 29 R C 2.574 178.953 176.300 0.133 0.000 1.131 29 R CA 3.686 59.824 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 -0.389 7.805 8.270 0.027 0.092 0.436 30 L N -1.794 119.496 121.223 0.111 0.000 2.046 30 L HA -0.363 4.086 4.340 0.182 0.000 0.208 30 L C 1.845 178.870 176.870 0.258 0.000 1.077 30 L CA 3.088 58.025 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 -0.410 7.770 8.230 0.068 0.091 0.432 31 T N -0.900 113.769 114.554 0.191 0.000 2.746 31 T HA -0.395 4.079 4.350 0.206 0.000 0.267 31 T C 1.957 176.816 174.700 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 7.955 8.240 0.140 0.075 0.444 32 V N 2.135 122.203 119.914 0.258 0.000 2.358 32 V HA -0.372 4.017 4.120 0.448 0.000 0.246 32 V C 1.515 177.821 176.094 0.353 0.000 1.047 32 V CA 4.102 66.591 62.300 0.315 0.000 1.035 32 V CB -0.859 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 0.562 121.949 121.300 0.145 0.000 2.355 33 W HA -0.372 4.371 4.660 0.139 0.000 0.309 33 W C 1.883 178.486 176.519 0.139 0.000 1.206 33 W CA 4.581 62.002 57.345 0.128 0.000 1.284 33 W CB -0.074 29.433 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 -2.848 106.149 108.800 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 0.997 175.880 174.900 -0.029 0.000 1.171 34 G CA 2.468 47.612 45.100 0.074 0.000 0.775 34 G HN 0.291 8.900 8.290 0.530 0.000 0.543 35 T N 4.155 118.780 114.554 0.119 0.000 2.708 35 T HA -0.447 3.949 4.350 0.076 0.000 0.266 35 T C 1.800 176.580 174.700 0.134 0.000 1.037 35 T CA 5.515 67.700 62.100 0.141 0.000 1.146 35 T CB -0.155 68.868 68.868 0.258 0.000 0.865 35 T HN -0.265 8.097 8.240 0.203 0.000 0.435 36 K N 1.187 121.729 120.400 0.236 0.000 2.057 36 K HA -0.359 4.200 4.320 0.398 0.000 0.206 36 K C 1.963 178.486 176.600 -0.128 0.000 1.050 36 K CA 3.112 59.535 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 0.209 8.529 8.250 0.299 0.109 0.439 37 N N 0.077 118.548 118.700 -0.381 0.000 2.166 37 N HA -0.234 4.227 4.740 -0.465 0.000 0.186 37 N C 2.258 177.572 175.510 -0.328 0.000 1.019 37 N CA 2.733 55.454 53.050 -0.548 0.000 0.856 37 N CB -0.368 37.442 38.487 -1.130 0.000 0.993 37 N HN 0.164 8.163 8.380 -0.438 0.118 0.426 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 3.789 58.520 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 0.040 8.121 8.230 -0.240 0.005 0.433 39 Q N -1.071 118.566 119.800 -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 3.689 59.263 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 -0.374 7.649 8.270 -0.244 0.101 0.422 40 T N -1.034 113.386 114.554 -0.222 0.000 2.746 40 T HA -0.305 3.952 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 68.344 68.868 -0.138 0.000 0.866 40 T HN -0.446 7.561 8.240 -0.230 0.095 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 2.062 178.321 176.300 -0.069 0.000 1.131 41 R CA 3.558 59.611 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 0.331 120.179 119.914 -0.110 0.000 2.332 42 V HA -0.446 3.633 4.120 -0.068 0.000 0.248 42 V C 1.977 178.018 176.094 -0.088 0.000 1.055 42 V CA 4.174 66.413 62.300 -0.102 0.000 1.038 42 V CB -0.969 30.760 31.823 -0.157 0.000 0.651 42 V HN 0.465 8.476 8.190 -0.146 0.091 0.450 43 T N -1.189 113.295 114.554 -0.116 0.000 2.746 43 T HA -0.395 4.045 4.350 -0.110 -0.155 0.267 43 T C 1.786 176.451 174.700 -0.059 0.000 1.039 43 T CA 4.316 66.355 62.100 -0.103 0.000 1.142 43 T CB -0.487 68.309 68.868 -0.121 0.000 0.866 43 T HN -0.038 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 2.039 179.710 177.584 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 -0.413 7.628 8.150 -0.041 0.084 0.443 45 I N -1.680 118.962 120.570 0.120 0.000 2.264 45 I HA -0.652 3.689 4.170 0.284 0.000 0.248 45 I C 1.972 178.154 176.117 0.108 0.000 1.111 45 I CA 4.313 65.704 61.300 0.152 0.000 1.382 45 I CB -0.234 37.795 38.000 0.049 0.000 1.060 45 I HN 0.351 8.414 8.210 0.050 0.177 0.418 46 E N -0.347 119.866 120.200 0.022 0.000 2.085 46 E HA -0.517 3.833 4.350 0.000 0.000 0.194 46 E C 2.336 178.919 176.600 -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 0.280 8.549 8.360 -0.003 0.089 0.453 47 K N -0.365 119.990 120.400 -0.075 0.000 2.009 47 K HA -0.328 3.905 4.320 -0.145 0.000 0.210 47 K C 2.732 179.221 176.600 -0.184 0.000 1.049 47 K CA 3.393 59.572 56.287 -0.181 0.000 0.929 47 K CB -0.049 32.256 32.500 -0.325 0.000 0.714 47 K HN -0.699 7.506 8.250 -0.065 0.006 0.440 48 Y N -1.427 118.859 120.300 -0.023 0.000 2.207 48 Y HA -0.303 4.240 4.550 -0.013 0.000 0.287 48 Y C 2.477 178.374 175.900 -0.005 0.000 1.156 48 Y CA 3.479 61.570 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 -1.887 119.418 121.223 0.137 0.000 2.079 49 L HA -0.471 3.930 4.340 0.102 0.000 0.210 49 L C 2.124 179.028 176.870 0.057 0.000 1.081 49 L CA 3.108 57.999 54.840 0.086 0.000 0.752 49 L CB -0.477 41.614 42.059 0.054 0.000 0.896 49 L HN 0.267 8.488 8.230 0.135 0.090 0.433 50 K N -0.621 119.788 120.400 0.017 0.000 2.097 50 K HA -0.416 3.901 4.320 -0.005 0.000 0.205 50 K C 2.034 178.649 176.600 0.026 0.000 1.050 50 K CA 3.586 59.872 56.287 -0.002 0.000 0.938 50 K CB -0.340 32.133 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 -0.589 119.824 120.400 0.022 0.000 2.158 51 D HA -0.261 4.395 4.640 0.027 0.000 0.197 51 D C 2.747 179.096 176.300 0.083 0.000 0.995 51 D CA 3.093 57.117 54.000 0.041 0.000 0.846 51 D CB -0.190 40.636 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 -0.979 118.879 119.800 0.096 0.000 2.050 52 Q HA -0.307 4.096 4.340 0.106 0.000 0.202 52 Q C 2.765 178.847 176.000 0.136 0.000 0.980 52 Q CA 3.051 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 -1.856 121.043 122.820 0.133 0.000 1.986 53 A HA -0.365 4.075 4.320 0.200 0.000 0.220 53 A C 1.552 179.236 177.584 0.166 0.000 1.171 53 A CA 3.100 55.236 52.037 0.165 0.000 0.640 53 A CB -0.868 18.214 19.000 0.137 0.000 0.811 53 A HN -0.466 7.680 8.150 0.110 0.069 0.451 54 Q N -1.642 118.251 119.800 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 57.844 55.803 0.206 0.000 0.844 54 Q CB 0.208 29.058 28.738 0.187 0.000 0.898 54 Q HN -0.715 7.503 8.270 0.127 0.128 0.426 55 L N -1.566 119.834 121.223 0.295 0.000 2.433 55 L HA -0.214 4.592 4.340 0.775 0.000 0.275 55 L C -0.890 176.153 176.870 0.289 0.000 1.128 55 L CA 0.686 55.765 54.840 0.398 0.000 0.875 55 L CB -0.770 41.417 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 -0.866 174.686 175.510 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 1.422 124.205 122.820 -0.061 0.000 2.684 57 A HA 0.370 4.742 4.320 0.087 0.000 0.289 57 A C -2.806 174.672 177.584 -0.177 0.000 1.139 57 A CA 0.400 52.417 52.037 -0.034 0.000 0.793 57 A CB 0.966 19.937 19.000 -0.047 0.000 1.334 57 A HN -0.211 7.789 8.150 -0.250 0.000 0.408 58 W N 1.932 123.226 121.300 -0.010 0.000 2.496 58 W HA 0.004 4.579 4.660 -0.142 0.000 0.327 58 W C 0.925 177.419 176.519 -0.042 0.000 1.086 58 W CA -0.069 57.221 57.345 -0.093 0.000 1.222 58 W CB 1.505 30.886 29.460 -0.133 0.000 1.304 58 W HN -0.136 8.261 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 0.237 0.000 0.266 59 G C 0.286 175.279 174.900 0.154 0.000 0.982 59 G CA 0.534 45.722 45.100 0.147 0.000 0.670 59 G HN 0.365 8.632 8.290 -0.038 0.000 0.533 60 A N 0.034 122.941 122.820 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 0.243 52.378 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 0.115 0.099 0.558 61 A N -1.833 120.912 122.820 -0.125 0.000 2.500 61 A HA 0.140 4.460 4.320 0.001 0.000 0.288 61 A C -1.659 175.471 177.584 -0.757 0.000 1.045 61 A CA 0.303 52.206 52.037 -0.223 0.000 0.830 61 A CB 1.008 19.906 19.000 -0.169 0.000 1.337 61 A HN -0.320 7.496 8.150 -0.330 0.136 0.400 62 F N 0.143 120.110 119.950 0.027 0.000 2.654 62 F HA 0.196 4.743 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 0.953 39.970 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 -2.834 117.675 120.500 0.015 0.000 2.569 63 R HA 0.103 4.461 4.340 0.029 0.000 0.422 63 R C -1.416 174.860 176.300 -0.040 0.000 0.980 63 R CA -0.094 56.015 56.100 0.014 0.000 1.164 63 R CB 0.319 30.642 30.300 0.039 0.000 1.520 63 R HN -0.140 8.037 8.270 -0.045 0.066 0.567 64 Q N -0.906 118.835 119.800 -0.097 0.000 2.379 64 Q HA 0.222 4.509 4.340 -0.088 0.000 0.278 64 Q C -0.769 175.122 176.000 -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 7.650 8.270 -0.140 0.063 0.413 65 V N 2.135 121.948 119.914 -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 -0.344 61.829 62.300 -0.211 0.000 1.454 65 V CB -2.177 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 3.038 125.638 122.820 -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 51.474 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 -0.495 118.474 119.070 -0.168 0.000 2.589 67 H HA 0.210 4.608 4.556 -0.264 0.000 0.351 67 H C -0.731 174.394 175.328 -0.337 0.000 1.074 67 H CA -0.365 55.515 56.048 -0.280 0.000 1.203 67 H CB 2.486 32.052 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 4.873 119.292 114.554 -0.226 0.000 2.733 68 T HA 0.174 4.419 4.350 -0.174 0.000 0.294 68 T C -1.158 173.328 174.700 -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 69.175 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 4.467 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 0.954 69.707 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 9.226 129.126 119.914 -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 1.524 33.371 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 -1.449 61.723 63.100 0.121 0.000 1.020 71 P CB -1.860 29.885 31.700 0.076 0.000 1.977 72 W N 3.464 124.777 121.300 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 56.258 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 -0.447 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 -1.952 175.035 177.300 -0.521 0.000 1.175 73 P CA 0.501 63.258 63.100 -0.571 0.000 0.763 73 P CB 0.369 31.649 31.700 -0.699 0.000 0.795 74 N N 0.290 118.865 118.700 -0.208 0.000 2.218 74 N HA -0.075 4.680 4.740 0.025 0.000 0.224 74 N C -1.413 174.075 175.510 -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 0.029 122.806 122.820 -0.072 0.000 2.274 75 A HA 0.177 4.490 4.320 -0.011 0.000 0.309 75 A C -0.856 176.698 177.584 -0.050 0.000 1.226 75 A CA -0.997 51.015 52.037 -0.042 0.000 0.853 75 A CB 0.592 19.567 19.000 -0.042 0.000 1.146 75 A HN -0.523 7.564 8.150 -0.104 0.000 0.518 76 S N 3.751 119.451 115.700 -0.001 0.000 2.494 76 S HA -0.003 4.485 4.470 0.030 0.000 0.312 76 S C -0.369 174.274 174.600 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 0.279 8.597 8.310 0.013 0.000 0.527 77 L N 5.816 127.051 121.223 0.019 0.000 2.380 77 L HA 0.015 4.478 4.340 -0.096 -0.181 0.273 77 L C 0.496 177.260 176.870 -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 42.412 42.059 -0.099 0.000 1.124 77 L HN -0.462 7.771 8.230 0.004 0.000 0.454 78 T N 4.265 118.587 114.554 -0.387 0.000 2.832 78 T HA 0.359 3.507 4.350 -2.004 0.000 0.313 78 T C -1.211 173.018 174.700 -0.785 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 -0.039 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 -1.004 176.109 177.300 -0.311 0.000 1.148 79 P CA 0.929 63.805 63.100 -0.373 0.000 0.870 79 P CB 1.211 32.779 31.700 -0.220 0.000 0.859 80 K N -3.535 116.658 120.400 -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 1.183 57.403 56.287 -0.112 0.000 0.880 80 K CB 0.473 33.000 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 -1.987 119.331 121.300 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 2.828 60.197 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 0.159 0.000 0.469 82 N N 1.813 120.149 118.700 -0.608 0.000 2.207 82 N HA -0.173 4.674 4.740 0.178 0.000 0.182 82 N C 2.295 177.765 175.510 -0.066 0.000 1.020 82 N CA 1.907 54.878 53.050 -0.131 0.000 0.858 82 N CB -0.234 38.169 38.487 -0.140 0.000 0.991 82 N HN -0.507 6.519 8.380 -2.257 0.000 0.427 83 N N 0.659 119.208 118.700 -0.251 0.000 2.043 83 N HA -0.368 4.359 4.740 -0.022 0.000 0.193 83 N C 1.569 177.107 175.510 0.048 0.000 1.037 83 N CA 4.092 57.089 53.050 -0.088 0.000 0.851 83 N CB 0.187 38.564 38.487 -0.184 0.000 1.027 83 N HN -0.240 7.818 8.380 -0.537 0.000 0.422 84 E N -0.108 120.098 120.200 0.009 0.000 2.051 84 E HA -0.286 4.265 4.350 0.064 -0.163 0.192 84 E C 2.416 179.086 176.600 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 -0.786 113.850 114.554 0.136 0.000 2.777 85 T HA -0.312 4.116 4.350 0.130 0.000 0.266 85 T C 1.691 176.514 174.700 0.204 0.000 1.040 85 T CA 3.311 65.505 62.100 0.158 0.000 1.141 85 T CB -0.093 68.874 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 3.515 124.863 121.300 0.081 0.000 2.358 86 W HA -0.474 4.306 4.660 0.200 0.000 0.303 86 W C 1.542 178.200 176.519 0.232 0.000 1.208 86 W CA 4.592 62.026 57.345 0.150 0.000 1.274 86 W CB 0.181 29.667 29.460 0.043 0.000 1.138 86 W HN 0.805 8.992 8.180 0.340 0.197 0.515 87 Q N -2.104 117.890 119.800 0.323 0.000 2.096 87 Q HA -0.509 3.981 4.340 0.250 0.000 0.204 87 Q C 2.410 178.482 176.000 0.121 0.000 0.982 87 Q CA 3.918 59.846 55.803 0.209 0.000 0.850 87 Q CB -0.300 28.527 28.738 0.148 0.000 0.901 87 Q HN 0.207 8.661 8.270 0.306 0.000 0.422 88 E N 0.367 120.639 120.200 0.119 0.000 2.077 88 E HA -0.367 4.037 4.350 0.091 0.000 0.193 88 E C 1.988 178.622 176.600 0.057 0.000 0.989 88 E CA 2.964 59.418 56.400 0.091 0.000 0.800 88 E CB -0.131 29.625 29.700 0.094 0.000 0.746 88 E HN -0.487 7.888 8.360 0.139 0.068 0.452 89 W N 0.458 121.648 121.300 -0.182 0.000 2.333 89 W HA -0.426 4.108 4.660 -0.210 0.000 0.316 89 W C 1.724 178.074 176.519 -0.281 0.000 1.215 89 W CA 4.131 61.290 57.345 -0.310 0.000 1.278 89 W CB 0.103 29.178 29.460 -0.643 0.000 1.154 89 W HN 0.478 8.556 8.180 0.157 0.196 0.486 90 E N -0.798 119.181 120.200 -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 59.585 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 -1.581 118.826 120.500 -0.156 0.000 2.083 91 R HA -0.303 3.925 4.340 -0.187 0.000 0.237 91 R C 2.480 178.772 176.300 -0.013 0.000 1.137 91 R CA 2.642 58.693 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 8.367 8.270 -0.081 0.177 0.434 92 K N -0.106 120.298 120.400 0.006 0.000 2.063 92 K HA -0.267 4.231 4.320 0.297 0.000 0.208 92 K C 2.389 178.941 176.600 -0.080 0.000 1.048 92 K CA 3.517 59.840 56.287 0.060 0.000 0.928 92 K CB -0.134 32.342 32.500 -0.040 0.000 0.713 92 K HN 0.088 8.198 8.250 -0.051 0.109 0.442 93 V N 0.226 119.954 119.914 -0.310 0.000 2.343 93 V HA -0.597 3.372 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 4.772 66.874 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 0.646 120.880 120.400 -0.276 0.000 2.084 94 D HA -0.229 4.261 4.640 -0.251 0.000 0.194 94 D C 2.401 178.521 176.300 -0.299 0.000 0.990 94 D CA 3.484 57.291 54.000 -0.321 0.000 0.826 94 D CB -0.118 40.404 40.800 -0.463 0.000 0.971 94 D HN -0.305 7.788 8.370 -0.307 0.093 0.453 95 F N -0.502 119.389 119.950 -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 3.794 61.752 58.000 -0.071 0.000 1.239 95 F CB -0.118 38.844 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 -2.281 119.003 121.223 0.101 0.000 2.093 96 L HA -0.466 3.904 4.340 0.050 0.000 0.208 96 L C 1.901 178.766 176.870 -0.008 0.000 1.085 96 L CA 3.237 58.097 54.840 0.032 0.000 0.755 96 L CB -0.595 41.461 42.059 -0.005 0.000 0.904 96 L HN 0.503 8.789 8.230 0.092 0.000 0.435 97 E N 0.173 120.344 120.200 -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 3.748 60.113 56.400 -0.058 0.000 0.800 97 E CB -0.237 29.406 29.700 -0.094 0.000 0.746 97 E HN 0.620 8.815 8.360 -0.072 0.123 0.452 98 E N -0.634 119.537 120.200 -0.048 0.000 2.072 98 E HA -0.341 3.985 4.350 -0.040 0.000 0.191 98 E C 2.364 178.964 176.600 0.000 0.000 0.985 98 E CA 2.977 59.358 56.400 -0.032 0.000 0.801 98 E CB 0.007 29.681 29.700 -0.044 0.000 0.750 98 E HN 0.233 8.442 8.360 -0.068 0.110 0.452 99 N N 0.266 118.979 118.700 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 3.523 56.588 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 -0.502 120.068 120.570 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 4.370 65.668 61.300 -0.004 0.000 1.357 100 I CB -0.119 37.876 38.000 -0.009 0.000 1.051 100 I HN 0.590 8.694 8.210 -0.000 0.107 0.409 101 T N -0.432 114.116 114.554 -0.011 0.000 2.720 101 T HA -0.442 3.901 4.350 -0.012 0.000 0.268 101 T C 1.835 176.531 174.700 -0.008 0.000 1.037 101 T CA 4.590 66.682 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 8.205 8.240 -0.015 0.000 0.444 102 A N 2.824 125.641 122.820 -0.005 0.000 1.877 102 A HA -0.245 4.072 4.320 -0.004 0.000 0.216 102 A C 2.118 179.701 177.584 -0.002 0.000 1.186 102 A CA 3.024 55.060 52.037 -0.002 0.000 0.620 102 A CB -0.578 18.424 19.000 0.004 0.000 0.822 102 A HN 0.121 8.268 8.150 -0.004 0.000 0.443 103 L N -1.964 119.259 121.223 -0.000 0.000 2.046 103 L HA -0.413 3.927 4.340 0.000 0.000 0.208 103 L C 2.623 179.492 176.870 -0.002 0.000 1.077 103 L CA 3.056 57.896 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 0.046 8.277 8.230 0.001 0.000 0.432 104 L N -1.706 119.515 121.223 -0.003 0.000 2.046 104 L HA -0.524 3.815 4.340 -0.002 0.000 0.208 104 L C 2.040 178.907 176.870 -0.005 0.000 1.077 104 L CA 3.584 58.422 54.840 -0.004 0.000 0.747 104 L CB -0.720 41.335 42.059 -0.006 0.000 0.896 104 L HN 0.587 8.637 8.230 -0.004 0.178 0.432 105 E N 0.473 120.669 120.200 -0.006 0.000 2.058 105 E HA -0.433 3.912 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 3.309 59.704 56.400 -0.008 0.000 0.801 105 E CB -0.187 29.508 29.700 -0.009 0.000 0.746 105 E HN 0.179 8.535 8.360 -0.006 0.000 0.450 106 E N -0.606 119.591 120.200 -0.005 0.000 2.077 106 E HA -0.324 4.022 4.350 -0.006 0.000 0.193 106 E C 2.324 178.923 176.600 -0.003 0.000 0.989 106 E CA 2.792 59.190 56.400 -0.004 0.000 0.800 106 E CB -0.070 29.629 29.700 -0.002 0.000 0.746 106 E HN -0.428 7.929 8.360 -0.004 0.000 0.452 107 A N -0.422 122.398 122.820 -0.001 0.000 1.883 107 A HA -0.351 3.970 4.320 0.002 0.000 0.217 107 A C 2.271 179.855 177.584 0.001 0.000 1.186 107 A CA 3.477 55.515 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 0.579 8.550 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 8.347 8.270 -0.003 0.111 0.424 109 I N 0.116 120.681 120.570 -0.009 0.000 2.163 109 I HA -0.577 3.580 4.170 -0.021 0.000 0.243 109 I C 1.926 178.039 176.117 -0.008 0.000 1.085 109 I CA 4.104 65.395 61.300 -0.015 0.000 1.347 109 I CB -0.189 37.800 38.000 -0.017 0.000 1.044 109 I HN 0.010 8.215 8.210 -0.009 0.000 0.408 110 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 0.459 8.612 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 2.333 178.350 176.000 0.028 0.000 0.982 111 Q CA 3.053 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 0.818 8.892 8.270 0.007 0.200 0.422 112 E N -0.554 119.660 120.200 0.022 0.000 2.051 112 E HA -0.403 3.974 4.350 0.044 0.000 0.192 112 E C 2.517 179.158 176.600 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 -0.105 8.262 8.360 0.011 0.000 0.449 113 K N -1.103 119.326 120.400 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 -0.291 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 -0.126 118.619 118.700 0.075 0.000 2.104 114 N HA -0.266 4.507 4.740 0.057 0.000 0.190 114 N C 2.292 177.839 175.510 0.062 0.000 1.024 114 N CA 2.804 55.889 53.050 0.059 0.000 0.853 114 N CB -0.357 38.151 38.487 0.036 0.000 1.008 114 N HN -0.098 8.314 8.380 0.054 0.000 0.424 115 M N 0.903 120.547 119.600 0.072 0.000 2.132 115 M HA -0.354 4.148 4.480 0.036 0.000 0.263 115 M C 1.479 177.830 176.300 0.086 0.000 1.065 115 M CA 4.034 59.372 55.300 0.063 0.000 1.122 115 M CB 0.189 32.827 32.600 0.063 0.000 1.365 115 M HN -0.485 7.765 8.290 0.073 0.083 0.411 116 Y N 1.093 121.392 120.300 -0.001 0.000 2.145 116 Y HA -0.383 4.370 4.550 -0.001 -0.203 0.286 116 Y C 2.082 177.981 175.900 -0.001 0.000 1.145 116 Y CA 3.264 61.363 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 0.540 8.781 8.280 0.239 0.182 0.507 117 E N -1.451 118.794 120.200 0.075 0.000 2.110 117 E HA -0.476 3.834 4.350 -0.068 0.000 0.193 117 E C 2.342 178.895 176.600 -0.078 0.000 0.988 117 E CA 3.004 59.394 56.400 -0.018 0.000 0.804 117 E CB -0.243 29.488 29.700 0.052 0.000 0.745 117 E HN 0.409 8.769 8.360 0.195 0.118 0.458 118 L N -0.606 120.590 121.223 -0.044 0.000 2.046 118 L HA -0.370 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 3.072 57.885 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 -3.347 116.377 119.800 -0.126 0.000 2.096 119 Q HA -0.348 3.935 4.340 -0.096 0.000 0.204 119 Q C 1.481 177.378 176.000 -0.173 0.000 0.982 119 Q CA 2.625 58.338 55.803 -0.149 0.000 0.850 119 Q CB -0.071 28.547 28.738 -0.200 0.000 0.901 119 Q HN -0.464 7.637 8.270 -0.127 0.093 0.422 120 K N -2.983 117.275 120.400 -0.237 0.000 2.057 120 K HA -0.204 4.002 4.320 -0.191 0.000 0.207 120 K C 2.692 179.228 176.600 -0.106 0.000 1.049 120 K CA 2.207 58.380 56.287 -0.190 0.000 0.931 120 K CB 0.139 32.516 32.500 -0.206 0.000 0.714 120 K HN -0.676 7.302 8.250 -0.302 0.092 0.440 121 L N -2.002 119.169 121.223 -0.086 0.000 2.042 121 L HA -0.303 4.010 4.340 -0.046 0.000 0.210 121 L C 1.205 178.045 176.870 -0.049 0.000 1.076 121 L CA 2.588 57.396 54.840 -0.054 0.000 0.749 121 L CB 0.099 42.133 42.059 -0.041 0.000 0.893 121 L HN -0.521 7.559 8.230 -0.096 0.093 0.432 122 N N -3.970 114.696 118.700 -0.055 0.000 2.757 122 N HA 0.106 4.823 4.740 -0.038 0.000 0.296 122 N C -1.644 173.833 175.510 -0.054 0.000 1.874 122 N CA -0.997 52.026 53.050 -0.045 0.000 0.885 122 N CB -0.733 37.734 38.487 -0.034 0.000 1.242 122 N HN -0.682 7.581 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