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 2ezo_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQSRTLLAGI VQQQQQLLDV VKRQQELLRL TVWGTKNLQT RVTAIEKYLK DATA SEQUENCE DQAQLNAWGA AFRQVAHTTV PWPNASLTPK WNNETWQEWE RKVDFLEENI DATA SEQUENCE TALLEEAQIQ QEKNMYELQK LNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 Q N 0.978 120.775 119.800 -0.005 0.000 2.352 2 Q HA -0.012 4.325 4.340 -0.004 0.000 0.260 2 Q C 0.337 176.334 176.000 -0.005 0.000 0.976 2 Q CA -0.165 55.635 55.803 -0.005 0.000 0.881 2 Q CB 0.803 29.537 28.738 -0.006 0.000 1.235 2 Q HN -0.030 8.236 8.270 -0.006 0.000 0.419 3 S N 5.321 121.019 115.700 -0.004 0.000 3.697 3 S HA 0.134 4.601 4.470 -0.004 0.000 0.207 3 S C 0.127 174.724 174.600 -0.005 0.000 1.459 3 S CA -0.492 57.705 58.200 -0.004 0.000 1.122 3 S CB -0.840 62.358 63.200 -0.003 0.000 1.311 3 S HN 0.527 8.835 8.310 -0.004 0.000 0.487 4 R N 3.341 123.837 120.500 -0.007 0.000 2.092 4 R HA -0.313 4.022 4.340 -0.008 0.000 0.231 4 R C 1.619 177.914 176.300 -0.008 0.000 1.119 4 R CA 3.695 59.790 56.100 -0.009 0.000 0.970 4 R CB -0.138 30.154 30.300 -0.013 0.000 0.864 4 R HN -0.486 7.712 8.270 -0.008 0.068 0.440 5 T N 1.734 116.283 114.554 -0.007 0.000 2.720 5 T HA -0.240 4.106 4.350 -0.007 0.000 0.268 5 T C 1.906 176.604 174.700 -0.004 0.000 1.037 5 T CA 3.584 65.680 62.100 -0.006 0.000 1.144 5 T CB -0.307 68.558 68.868 -0.005 0.000 0.864 5 T HN 0.069 8.305 8.240 -0.007 0.000 0.444 6 L N 0.630 121.851 121.223 -0.003 0.000 2.056 6 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 6 L C 1.396 178.265 176.870 -0.001 0.000 1.078 6 L CA 2.507 57.346 54.840 -0.002 0.000 0.749 6 L CB -0.386 41.672 42.059 -0.001 0.000 0.901 6 L HN -0.295 7.843 8.230 -0.004 0.090 0.433 7 L N -1.533 119.689 121.223 -0.002 0.000 2.083 7 L HA -0.506 3.835 4.340 0.001 0.000 0.209 7 L C 1.777 178.647 176.870 -0.000 0.000 1.083 7 L CA 3.438 58.278 54.840 -0.000 0.000 0.752 7 L CB -0.835 41.223 42.059 -0.002 0.000 0.899 7 L HN -0.108 8.044 8.230 -0.003 0.077 0.433 8 A N -1.355 121.464 122.820 -0.002 0.000 1.908 8 A HA -0.334 3.986 4.320 -0.001 0.000 0.218 8 A C 2.226 179.811 177.584 0.001 0.000 1.181 8 A CA 3.486 55.522 52.037 -0.002 0.000 0.627 8 A CB -1.135 17.862 19.000 -0.004 0.000 0.818 8 A HN 0.676 8.634 8.150 -0.004 0.189 0.445 9 G N -1.502 107.298 108.800 0.000 0.000 2.404 9 G HA2 -0.308 3.653 3.960 0.002 0.000 0.215 9 G HA3 -0.308 3.653 3.960 0.001 0.000 0.215 9 G C 1.231 176.133 174.900 0.003 0.000 1.174 9 G CA 1.730 46.831 45.100 0.001 0.000 0.780 9 G HN -0.526 7.678 8.290 -0.001 0.085 0.537 10 I N 2.692 123.263 120.570 0.003 0.000 2.179 10 I HA -0.568 3.605 4.170 0.004 0.000 0.242 10 I C 1.775 177.895 176.117 0.005 0.000 1.088 10 I CA 3.955 65.258 61.300 0.004 0.000 1.357 10 I CB -0.026 37.976 38.000 0.004 0.000 1.051 10 I HN 0.011 8.222 8.210 0.002 0.000 0.409 11 V N 0.428 120.345 119.914 0.006 0.000 2.332 11 V HA -0.433 3.869 4.120 0.009 -0.176 0.248 11 V C 2.424 178.524 176.094 0.009 0.000 1.055 11 V CA 4.146 66.452 62.300 0.009 0.000 1.038 11 V CB -0.406 31.423 31.823 0.010 0.000 0.651 11 V HN 0.474 8.552 8.190 0.005 0.115 0.450 12 Q N -0.536 119.268 119.800 0.007 0.000 2.084 12 Q HA -0.352 3.993 4.340 0.008 0.000 0.202 12 Q C 2.481 178.484 176.000 0.006 0.000 0.978 12 Q CA 3.165 58.972 55.803 0.007 0.000 0.844 12 Q CB -0.008 28.733 28.738 0.005 0.000 0.898 12 Q HN -0.184 8.012 8.270 0.006 0.077 0.426 13 Q N 0.048 119.851 119.800 0.005 0.000 2.096 13 Q HA -0.369 3.974 4.340 0.005 0.000 0.204 13 Q C 2.393 178.397 176.000 0.006 0.000 0.982 13 Q CA 3.056 58.862 55.803 0.005 0.000 0.850 13 Q CB -0.497 28.244 28.738 0.005 0.000 0.901 13 Q HN 0.106 8.296 8.270 0.005 0.083 0.422 14 Q N -0.919 118.884 119.800 0.006 0.000 2.084 14 Q HA -0.437 3.907 4.340 0.006 0.000 0.202 14 Q C 2.213 178.218 176.000 0.007 0.000 0.978 14 Q CA 3.250 59.057 55.803 0.007 0.000 0.844 14 Q CB -0.311 28.432 28.738 0.008 0.000 0.898 14 Q HN -0.342 7.927 8.270 0.007 0.005 0.426 15 Q N 0.304 120.108 119.800 0.008 0.000 2.084 15 Q HA -0.427 3.918 4.340 0.008 0.000 0.202 15 Q C 2.345 178.349 176.000 0.006 0.000 0.978 15 Q CA 3.534 59.342 55.803 0.007 0.000 0.844 15 Q CB -0.263 28.480 28.738 0.009 0.000 0.898 15 Q HN -0.520 7.674 8.270 0.008 0.080 0.426 16 Q N -0.548 119.256 119.800 0.006 0.000 2.084 16 Q HA -0.309 4.034 4.340 0.005 0.000 0.202 16 Q C 2.828 178.831 176.000 0.005 0.000 0.978 16 Q CA 3.214 59.020 55.803 0.005 0.000 0.844 16 Q CB 0.009 28.749 28.738 0.005 0.000 0.898 16 Q HN -0.329 7.945 8.270 0.006 0.000 0.426 17 L N -0.874 120.352 121.223 0.005 0.000 2.046 17 L HA -0.354 3.990 4.340 0.005 0.000 0.208 17 L C 2.159 179.032 176.870 0.005 0.000 1.077 17 L CA 2.945 57.788 54.840 0.005 0.000 0.747 17 L CB -0.372 41.690 42.059 0.005 0.000 0.896 17 L HN -0.059 8.098 8.230 0.005 0.076 0.432 18 L N -0.635 120.591 121.223 0.005 0.000 2.046 18 L HA -0.455 3.887 4.340 0.004 0.000 0.208 18 L C 1.455 178.327 176.870 0.003 0.000 1.077 18 L CA 3.373 58.215 54.840 0.004 0.000 0.747 18 L CB -0.611 41.451 42.059 0.004 0.000 0.896 18 L HN 0.142 8.301 8.230 0.005 0.074 0.432 19 D N -0.976 119.426 120.400 0.003 0.000 2.097 19 D HA -0.296 4.345 4.640 0.002 0.000 0.195 19 D C 2.461 178.763 176.300 0.003 0.000 0.989 19 D CA 3.402 57.404 54.000 0.003 0.000 0.827 19 D CB -0.280 40.522 40.800 0.003 0.000 0.966 19 D HN -0.284 8.088 8.370 0.004 0.000 0.456 20 V N 0.592 120.509 119.914 0.004 0.000 2.343 20 V HA -0.409 3.715 4.120 0.005 0.000 0.247 20 V C 2.243 178.341 176.094 0.006 0.000 1.051 20 V CA 3.743 66.047 62.300 0.005 0.000 1.036 20 V CB -0.362 31.465 31.823 0.006 0.000 0.654 20 V HN -0.351 7.841 8.190 0.004 0.000 0.451 21 V N 0.546 120.464 119.914 0.005 0.000 2.332 21 V HA -0.448 3.836 4.120 0.007 -0.160 0.248 21 V C 2.264 178.360 176.094 0.004 0.000 1.055 21 V CA 3.479 65.782 62.300 0.005 0.000 1.038 21 V CB -1.121 30.704 31.823 0.004 0.000 0.651 21 V HN -0.158 8.029 8.190 0.005 0.006 0.450 22 K N -0.428 119.973 120.400 0.002 0.000 2.063 22 K HA -0.392 3.928 4.320 -0.001 0.000 0.208 22 K C 2.256 178.857 176.600 0.001 0.000 1.048 22 K CA 3.448 59.735 56.287 0.000 0.000 0.928 22 K CB -0.239 32.260 32.500 -0.001 0.000 0.713 22 K HN -0.275 7.976 8.250 0.002 0.000 0.442 23 R N -2.204 118.298 120.500 0.003 0.000 2.081 23 R HA -0.306 4.035 4.340 0.002 0.000 0.235 23 R C 2.770 179.075 176.300 0.008 0.000 1.131 23 R CA 3.506 59.608 56.100 0.004 0.000 0.960 23 R CB -0.364 29.939 30.300 0.005 0.000 0.856 23 R HN -0.301 7.880 8.270 0.003 0.091 0.436 24 Q N -0.932 118.874 119.800 0.010 0.000 2.124 24 Q HA -0.371 3.980 4.340 0.017 0.000 0.202 24 Q C 2.441 178.449 176.000 0.014 0.000 0.977 24 Q CA 3.229 59.040 55.803 0.014 0.000 0.850 24 Q CB -0.461 28.285 28.738 0.014 0.000 0.901 24 Q HN -0.229 7.953 8.270 0.008 0.093 0.429 25 Q N 0.145 119.950 119.800 0.008 0.000 2.061 25 Q HA -0.348 3.995 4.340 0.005 0.000 0.204 25 Q C 2.393 178.398 176.000 0.008 0.000 0.984 25 Q CA 3.062 58.868 55.803 0.005 0.000 0.846 25 Q CB -0.515 28.222 28.738 -0.002 0.000 0.902 25 Q HN -0.406 7.767 8.270 0.006 0.100 0.421 26 E N -0.347 119.857 120.200 0.006 0.000 2.072 26 E HA -0.351 4.001 4.350 0.003 0.000 0.191 26 E C 2.644 179.254 176.600 0.016 0.000 0.985 26 E CA 2.767 59.170 56.400 0.005 0.000 0.801 26 E CB -0.051 29.648 29.700 -0.002 0.000 0.750 26 E HN -0.630 7.732 8.360 0.004 0.000 0.452 27 L N 0.431 121.666 121.223 0.020 0.000 2.046 27 L HA -0.287 4.072 4.340 0.032 0.000 0.208 27 L C 1.454 178.354 176.870 0.050 0.000 1.077 27 L CA 2.943 57.803 54.840 0.033 0.000 0.747 27 L CB -0.335 41.742 42.059 0.030 0.000 0.896 27 L HN 0.074 8.313 8.230 0.016 0.000 0.432 28 L N -1.861 119.389 121.223 0.045 0.000 2.046 28 L HA -0.417 3.965 4.340 0.070 0.000 0.208 28 L C 2.557 179.473 176.870 0.077 0.000 1.077 28 L CA 3.229 58.105 54.840 0.059 0.000 0.747 28 L CB -0.663 41.419 42.059 0.039 0.000 0.896 28 L HN 0.270 8.332 8.230 0.033 0.187 0.432 29 R N -1.435 119.102 120.500 0.061 0.000 2.096 29 R HA -0.347 4.044 4.340 0.084 0.000 0.235 29 R C 2.625 179.005 176.300 0.133 0.000 1.127 29 R CA 3.463 59.611 56.100 0.080 0.000 0.968 29 R CB -0.295 30.031 30.300 0.043 0.000 0.861 29 R HN -0.615 7.587 8.270 0.041 0.093 0.440 30 L N -2.155 119.134 121.223 0.110 0.000 2.046 30 L HA -0.336 4.098 4.340 0.157 0.000 0.208 30 L C 2.020 179.033 176.870 0.238 0.000 1.077 30 L CA 3.029 57.960 54.840 0.152 0.000 0.747 30 L CB -0.638 41.472 42.059 0.086 0.000 0.896 30 L HN -0.434 7.751 8.230 0.074 0.089 0.432 31 T N -0.723 113.938 114.554 0.179 0.000 2.788 31 T HA -0.354 4.104 4.350 0.179 0.000 0.268 31 T C 2.072 176.901 174.700 0.216 0.000 1.044 31 T CA 3.538 65.745 62.100 0.179 0.000 1.139 31 T CB -0.740 68.209 68.868 0.135 0.000 0.867 31 T HN -0.397 7.837 8.240 0.137 0.088 0.454 32 V N 2.222 122.276 119.914 0.232 0.000 2.343 32 V HA -0.271 4.042 4.120 0.322 0.000 0.247 32 V C 1.335 177.607 176.094 0.296 0.000 1.051 32 V CA 4.092 66.562 62.300 0.284 0.000 1.036 32 V CB -1.192 30.777 31.823 0.243 0.000 0.654 32 V HN -0.336 7.894 8.190 0.200 0.079 0.451 33 W N 0.350 121.721 121.300 0.119 0.000 2.358 33 W HA -0.361 4.365 4.660 0.110 0.000 0.303 33 W C 1.715 178.288 176.519 0.091 0.000 1.208 33 W CA 4.530 61.934 57.345 0.098 0.000 1.274 33 W CB -0.224 29.275 29.460 0.065 0.000 1.138 33 W HN -0.075 8.271 8.180 0.419 0.086 0.515 34 G N -2.700 106.171 108.800 0.118 0.000 2.421 34 G HA2 -0.493 3.205 3.960 -0.438 0.000 0.216 34 G HA3 -0.493 3.496 3.960 0.047 0.000 0.216 34 G C 1.125 175.925 174.900 -0.167 0.000 1.171 34 G CA 2.451 47.474 45.100 -0.128 0.000 0.775 34 G HN -0.368 8.135 8.290 0.354 0.000 0.543 35 T N 4.080 118.623 114.554 -0.018 0.000 2.674 35 T HA -0.384 3.948 4.350 -0.029 0.000 0.265 35 T C 2.191 176.855 174.700 -0.060 0.000 1.039 35 T CA 4.469 66.569 62.100 -0.000 0.000 1.150 35 T CB -0.501 68.439 68.868 0.120 0.000 0.864 35 T HN -0.592 7.691 8.240 0.072 0.000 0.427 36 K N 1.102 121.488 120.400 -0.024 0.000 2.057 36 K HA -0.336 3.966 4.320 -0.030 0.000 0.207 36 K C 2.404 178.860 176.600 -0.239 0.000 1.049 36 K CA 3.390 59.639 56.287 -0.063 0.000 0.931 36 K CB -0.267 32.256 32.500 0.038 0.000 0.714 36 K HN -0.216 8.064 8.250 0.051 0.000 0.440 37 N N -0.188 118.240 118.700 -0.454 0.000 2.104 37 N HA -0.253 4.219 4.740 -0.446 0.000 0.190 37 N C 2.012 177.332 175.510 -0.317 0.000 1.024 37 N CA 2.726 55.453 53.050 -0.538 0.000 0.853 37 N CB -0.322 37.556 38.487 -1.015 0.000 1.008 37 N HN -0.085 7.853 8.380 -0.551 0.112 0.424 38 L N -0.792 120.274 121.223 -0.262 0.000 2.046 38 L HA -0.433 3.812 4.340 -0.158 0.000 0.208 38 L C 1.977 178.746 176.870 -0.168 0.000 1.077 38 L CA 3.085 57.819 54.840 -0.176 0.000 0.747 38 L CB -0.467 41.510 42.059 -0.137 0.000 0.896 38 L HN -0.197 7.777 8.230 -0.276 0.090 0.432 39 Q N -1.005 118.675 119.800 -0.200 0.000 2.084 39 Q HA -0.380 3.826 4.340 -0.224 0.000 0.202 39 Q C 2.254 178.147 176.000 -0.179 0.000 0.978 39 Q CA 3.663 59.331 55.803 -0.226 0.000 0.844 39 Q CB -0.128 28.421 28.738 -0.316 0.000 0.898 39 Q HN -0.413 7.640 8.270 -0.207 0.093 0.426 40 T N -0.918 113.539 114.554 -0.162 0.000 2.746 40 T HA -0.297 3.985 4.350 -0.113 0.000 0.267 40 T C 2.560 177.207 174.700 -0.090 0.000 1.039 40 T CA 3.744 65.774 62.100 -0.118 0.000 1.142 40 T CB -0.735 68.070 68.868 -0.106 0.000 0.866 40 T HN -0.406 7.637 8.240 -0.182 0.089 0.444 41 R N 1.565 122.009 120.500 -0.092 0.000 2.081 41 R HA -0.336 3.988 4.340 -0.028 0.000 0.235 41 R C 2.244 178.519 176.300 -0.043 0.000 1.131 41 R CA 3.488 59.556 56.100 -0.054 0.000 0.960 41 R CB -0.355 29.908 30.300 -0.062 0.000 0.856 41 R HN -0.682 7.429 8.270 -0.121 0.086 0.436 42 V N -0.167 119.703 119.914 -0.074 0.000 2.332 42 V HA -0.440 3.655 4.120 -0.042 0.000 0.248 42 V C 1.787 177.846 176.094 -0.059 0.000 1.055 42 V CA 4.451 66.710 62.300 -0.067 0.000 1.038 42 V CB -0.583 31.177 31.823 -0.104 0.000 0.651 42 V HN 0.235 8.273 8.190 -0.101 0.091 0.450 43 T N -0.471 114.033 114.554 -0.083 0.000 2.720 43 T HA -0.338 4.165 4.350 -0.091 -0.208 0.268 43 T C 1.689 176.355 174.700 -0.056 0.000 1.037 43 T CA 3.427 65.478 62.100 -0.083 0.000 1.144 43 T CB -0.898 67.911 68.868 -0.097 0.000 0.864 43 T HN -0.099 8.080 8.240 -0.102 0.000 0.444 44 A N 0.903 123.708 122.820 -0.025 0.000 1.933 44 A HA -0.236 4.047 4.320 -0.062 0.000 0.218 44 A C 2.012 179.661 177.584 0.109 0.000 1.175 44 A CA 2.813 54.860 52.037 0.016 0.000 0.628 44 A CB -0.845 18.210 19.000 0.091 0.000 0.814 44 A HN -0.597 7.453 8.150 -0.028 0.083 0.444 45 I N -1.718 118.924 120.570 0.121 0.000 2.226 45 I HA -0.634 3.735 4.170 0.331 0.000 0.245 45 I C 1.853 178.031 176.117 0.103 0.000 1.100 45 I CA 4.210 65.610 61.300 0.167 0.000 1.374 45 I CB -0.174 37.868 38.000 0.071 0.000 1.057 45 I HN -0.072 8.083 8.210 0.060 0.091 0.413 46 E N -0.127 120.084 120.200 0.019 0.000 2.085 46 E HA -0.509 3.844 4.350 0.004 0.000 0.194 46 E C 2.279 178.861 176.600 -0.030 0.000 0.994 46 E CA 3.383 59.776 56.400 -0.012 0.000 0.801 46 E CB -0.634 29.036 29.700 -0.049 0.000 0.743 46 E HN 0.031 8.391 8.360 -0.001 0.000 0.453 47 K N -0.389 119.958 120.400 -0.088 0.000 2.032 47 K HA -0.335 3.899 4.320 -0.144 0.000 0.209 47 K C 2.752 179.243 176.600 -0.182 0.000 1.048 47 K CA 3.353 59.526 56.287 -0.190 0.000 0.927 47 K CB -0.014 32.285 32.500 -0.335 0.000 0.712 47 K HN -0.708 7.487 8.250 -0.084 0.005 0.441 48 Y N -1.742 118.549 120.300 -0.015 0.000 2.224 48 Y HA -0.278 4.270 4.550 -0.003 0.000 0.289 48 Y C 2.461 178.363 175.900 0.003 0.000 1.146 48 Y CA 3.256 61.352 58.100 -0.006 0.000 1.182 48 Y CB -0.309 38.145 38.460 -0.009 0.000 0.983 48 Y HN -0.687 7.548 8.280 -0.074 0.000 0.524 49 L N -1.685 119.625 121.223 0.146 0.000 2.079 49 L HA -0.535 4.045 4.340 0.104 -0.178 0.210 49 L C 1.809 178.718 176.870 0.065 0.000 1.081 49 L CA 3.191 58.086 54.840 0.092 0.000 0.752 49 L CB -0.547 41.549 42.059 0.061 0.000 0.896 49 L HN 0.312 8.534 8.230 0.139 0.092 0.433 50 K N -0.570 119.847 120.400 0.027 0.000 2.097 50 K HA -0.425 3.899 4.320 0.006 0.000 0.206 50 K C 2.065 178.689 176.600 0.040 0.000 1.049 50 K CA 3.675 59.967 56.287 0.008 0.000 0.933 50 K CB -0.353 32.127 32.500 -0.034 0.000 0.717 50 K HN -0.110 8.041 8.250 0.010 0.104 0.442 51 D N -0.620 119.808 120.400 0.048 0.000 2.149 51 D HA -0.239 4.439 4.640 0.063 0.000 0.198 51 D C 2.691 179.056 176.300 0.109 0.000 0.990 51 D CA 3.000 57.045 54.000 0.076 0.000 0.839 51 D CB -0.156 40.701 40.800 0.096 0.000 0.948 51 D HN -0.495 7.798 8.370 0.034 0.097 0.460 52 Q N -0.810 119.058 119.800 0.113 0.000 2.030 52 Q HA -0.326 4.087 4.340 0.122 0.000 0.204 52 Q C 2.778 178.862 176.000 0.139 0.000 0.986 52 Q CA 3.046 58.922 55.803 0.122 0.000 0.843 52 Q CB -0.126 28.678 28.738 0.111 0.000 0.904 52 Q HN -0.563 7.670 8.270 0.110 0.103 0.420 53 A N -1.339 121.560 122.820 0.132 0.000 1.971 53 A HA -0.411 4.019 4.320 0.184 0.000 0.222 53 A C 1.759 179.431 177.584 0.146 0.000 1.182 53 A CA 3.250 55.380 52.037 0.155 0.000 0.649 53 A CB -0.750 18.332 19.000 0.136 0.000 0.818 53 A HN -0.539 7.680 8.150 0.115 0.000 0.458 54 Q N -2.119 117.764 119.800 0.139 0.000 2.124 54 Q HA -0.260 4.151 4.340 0.120 0.000 0.202 54 Q C 0.328 176.473 176.000 0.240 0.000 0.977 54 Q CA 1.701 57.600 55.803 0.161 0.000 0.850 54 Q CB 0.154 28.996 28.738 0.172 0.000 0.901 54 Q HN -0.603 7.631 8.270 0.124 0.110 0.429 55 L N -1.473 119.918 121.223 0.279 0.000 2.433 55 L HA -0.236 4.584 4.340 0.800 0.000 0.275 55 L C -0.874 176.155 176.870 0.265 0.000 1.128 55 L CA 0.784 55.871 54.840 0.411 0.000 0.875 55 L CB -0.701 41.519 42.059 0.269 0.000 1.171 55 L HN -0.042 8.192 8.230 0.216 0.125 0.463 56 N N 4.426 123.253 118.700 0.212 0.000 3.233 56 N HA 0.062 4.860 4.740 0.097 0.000 0.244 56 N C -0.957 174.593 175.510 0.066 0.000 1.007 56 N CA 0.222 53.319 53.050 0.079 0.000 1.103 56 N CB 2.096 40.577 38.487 -0.011 0.000 1.573 56 N HN -0.040 8.484 8.380 0.241 0.000 0.694 57 A N 1.290 124.071 122.820 -0.064 0.000 2.547 57 A HA 0.346 4.738 4.320 0.120 0.000 0.279 57 A C -2.784 174.701 177.584 -0.165 0.000 1.088 57 A CA 0.485 52.515 52.037 -0.013 0.000 0.796 57 A CB 1.228 20.213 19.000 -0.024 0.000 1.308 57 A HN -0.171 7.825 8.150 -0.257 0.000 0.415 58 W N 2.571 123.867 121.300 -0.006 0.000 2.520 58 W HA 0.026 4.605 4.660 -0.135 0.000 0.323 58 W C 0.781 177.289 176.519 -0.018 0.000 1.062 58 W CA -0.097 57.206 57.345 -0.069 0.000 1.215 58 W CB 1.384 30.793 29.460 -0.085 0.000 1.340 58 W HN -0.010 8.413 8.180 0.405 0.000 0.516 59 G N 0.787 109.661 108.800 0.123 0.000 2.180 59 G HA2 -0.419 3.511 3.960 -0.049 0.000 0.263 59 G HA3 -0.419 3.677 3.960 0.227 0.000 0.263 59 G C 0.377 175.386 174.900 0.181 0.000 0.989 59 G CA 0.405 45.569 45.100 0.107 0.000 0.692 59 G HN 0.506 8.764 8.290 -0.053 0.000 0.526 60 A N -0.200 122.709 122.820 0.149 0.000 2.233 60 A HA -0.113 4.343 4.320 0.226 0.000 0.230 60 A C -1.323 176.332 177.584 0.118 0.000 1.347 60 A CA 0.297 52.427 52.037 0.155 0.000 1.087 60 A CB -1.781 17.271 19.000 0.087 0.000 0.871 60 A HN 0.251 8.394 8.150 0.110 0.072 0.519 61 A N -1.975 120.874 122.820 0.047 0.000 2.513 61 A HA 0.138 4.516 4.320 0.097 0.000 0.285 61 A C -1.632 175.793 177.584 -0.266 0.000 1.047 61 A CA 0.275 52.300 52.037 -0.020 0.000 0.864 61 A CB 0.978 19.933 19.000 -0.075 0.000 1.373 61 A HN -0.418 7.548 8.150 -0.054 0.152 0.403 62 F N 0.704 120.672 119.950 0.030 0.000 2.683 62 F HA 0.223 4.771 4.527 0.036 0.000 0.306 62 F C -0.312 175.494 175.800 0.010 0.000 1.102 62 F CA 0.484 58.500 58.000 0.028 0.000 1.244 62 F CB 1.252 40.271 39.000 0.032 0.000 1.029 62 F HN 0.214 8.706 8.300 0.320 0.000 0.545 63 R N -1.640 118.910 120.500 0.084 0.000 2.592 63 R HA 0.137 4.509 4.340 0.054 0.000 0.439 63 R C -0.992 175.303 176.300 -0.008 0.000 0.995 63 R CA -0.157 55.972 56.100 0.048 0.000 1.141 63 R CB 0.351 30.687 30.300 0.060 0.000 1.495 63 R HN -0.198 8.040 8.270 0.048 0.060 0.579 64 Q N -0.736 119.032 119.800 -0.054 0.000 2.379 64 Q HA 0.224 4.525 4.340 -0.066 0.000 0.278 64 Q C -0.797 175.110 176.000 -0.154 0.000 1.068 64 Q CA -0.692 55.059 55.803 -0.087 0.000 0.816 64 Q CB 3.450 32.137 28.738 -0.084 0.000 1.387 64 Q HN -0.489 7.670 8.270 -0.076 0.065 0.413 65 V N 1.947 121.770 119.914 -0.152 0.000 2.584 65 V HA 0.131 4.101 4.120 -0.249 0.000 0.319 65 V C -1.111 174.824 176.094 -0.264 0.000 1.363 65 V CA -0.572 61.606 62.300 -0.204 0.000 1.518 65 V CB -2.218 29.528 31.823 -0.128 0.000 1.514 65 V HN 0.423 8.544 8.190 -0.115 0.000 0.553 66 A N 3.291 125.895 122.820 -0.361 0.000 2.587 66 A HA 0.310 4.438 4.320 -0.320 0.000 0.293 66 A C -2.020 175.278 177.584 -0.477 0.000 1.087 66 A CA -0.306 51.525 52.037 -0.344 0.000 0.692 66 A CB 2.427 21.320 19.000 -0.178 0.000 1.291 66 A HN -0.474 7.387 8.150 -0.371 0.066 0.407 67 H N -0.046 118.937 119.070 -0.145 0.000 2.589 67 H HA 0.175 4.606 4.556 -0.208 0.000 0.351 67 H C -0.750 174.440 175.328 -0.230 0.000 1.074 67 H CA -0.514 55.406 56.048 -0.215 0.000 1.203 67 H CB 2.277 31.879 29.762 -0.266 0.000 1.558 67 H HN 0.203 8.383 8.280 -0.167 0.000 0.522 68 T N 5.592 120.083 114.554 -0.105 0.000 2.727 68 T HA 0.128 4.417 4.350 -0.101 0.000 0.298 68 T C -1.005 173.565 174.700 -0.217 0.000 0.942 68 T CA -0.974 61.048 62.100 -0.131 0.000 0.997 68 T CB 0.265 69.077 68.868 -0.093 0.000 0.917 68 T HN 0.398 8.585 8.240 -0.090 0.000 0.487 69 T N 7.740 122.186 114.554 -0.179 0.000 2.770 69 T HA 0.212 4.493 4.350 -0.264 -0.090 0.283 69 T C -1.511 173.147 174.700 -0.070 0.000 0.988 69 T CA -1.777 60.213 62.100 -0.184 0.000 0.957 69 T CB 0.612 69.376 68.868 -0.173 0.000 0.930 69 T HN 0.126 8.290 8.240 -0.127 0.000 0.443 70 V N 9.627 129.523 119.914 -0.030 0.000 2.315 70 V HA 0.321 4.466 4.120 0.043 0.000 0.265 70 V C -1.770 174.385 176.094 0.101 0.000 1.019 70 V CA -3.529 58.795 62.300 0.040 0.000 0.824 70 V CB 1.470 33.313 31.823 0.034 0.000 1.072 70 V HN 0.925 9.618 8.190 -0.047 -0.532 0.448 71 P HA 0.105 4.730 4.420 0.119 -0.133 0.220 71 P C -1.652 175.732 177.300 0.142 0.000 1.806 71 P CA -1.266 61.899 63.100 0.107 0.000 0.976 71 P CB -1.649 30.086 31.700 0.059 0.000 1.952 72 W N 2.837 124.144 121.300 0.012 0.000 2.251 72 W HA -0.064 4.601 4.660 0.009 0.000 0.327 72 W C -1.957 174.572 176.519 0.017 0.000 1.361 72 W CA -1.006 56.346 57.345 0.012 0.000 1.234 72 W CB -0.497 28.970 29.460 0.012 0.000 1.212 72 W HN -0.451 7.867 8.180 0.335 0.062 0.557 73 P HA -0.088 4.154 4.420 -0.297 0.000 0.267 73 P C -1.942 175.102 177.300 -0.426 0.000 1.175 73 P CA 0.531 63.302 63.100 -0.549 0.000 0.763 73 P CB 0.280 31.537 31.700 -0.739 0.000 0.795 74 N N 0.496 119.087 118.700 -0.181 0.000 2.559 74 N HA -0.057 4.708 4.740 0.042 0.000 0.247 74 N C -1.121 174.367 175.510 -0.036 0.000 1.063 74 N CA 0.432 53.465 53.050 -0.027 0.000 0.876 74 N CB 1.425 39.945 38.487 0.054 0.000 1.608 74 N HN 0.166 8.451 8.380 -0.159 0.000 0.467 75 A N 0.990 123.781 122.820 -0.048 0.000 2.276 75 A HA 0.136 4.453 4.320 -0.005 0.000 0.300 75 A C -0.832 176.725 177.584 -0.045 0.000 1.235 75 A CA -0.500 51.519 52.037 -0.030 0.000 0.867 75 A CB 0.272 19.255 19.000 -0.028 0.000 1.137 75 A HN -0.170 7.944 8.150 -0.060 0.000 0.527 76 S N 2.878 118.574 115.700 -0.007 0.000 2.416 76 S HA -0.036 4.429 4.470 -0.009 0.000 0.302 76 S C -0.314 174.321 174.600 0.057 0.000 1.120 76 S CA -0.276 57.944 58.200 0.034 0.000 1.067 76 S CB 0.092 63.347 63.200 0.092 0.000 1.057 76 S HN 0.203 8.520 8.310 0.012 0.000 0.518 77 L N 7.009 128.232 121.223 -0.001 0.000 2.349 77 L HA 0.079 4.364 4.340 -0.092 0.000 0.275 77 L C 0.622 177.388 176.870 -0.174 0.000 1.115 77 L CA -0.259 54.532 54.840 -0.080 0.000 0.820 77 L CB 0.379 42.374 42.059 -0.106 0.000 1.135 77 L HN -0.390 7.827 8.230 -0.021 0.000 0.445 78 T N 5.006 119.330 114.554 -0.383 0.000 2.727 78 T HA 0.326 3.565 4.350 -1.851 0.000 0.298 78 T C -0.987 173.244 174.700 -0.781 0.000 0.942 78 T CA -2.868 58.585 62.100 -1.079 0.000 0.997 78 T CB 0.423 68.647 68.868 -1.073 0.000 0.917 78 T HN -0.016 8.052 8.240 -0.286 0.000 0.487 79 P HA 0.168 4.418 4.420 -0.283 0.000 0.218 79 P C -0.302 176.814 177.300 -0.307 0.000 1.147 79 P CA 0.885 63.773 63.100 -0.352 0.000 0.863 79 P CB 1.201 32.784 31.700 -0.195 0.000 0.812 80 K N -2.427 117.782 120.400 -0.319 0.000 2.418 80 K HA 0.171 4.431 4.320 -0.100 0.000 0.208 80 K C 1.561 178.105 176.600 -0.092 0.000 1.261 80 K CA 0.475 56.686 56.287 -0.127 0.000 0.874 80 K CB 0.720 33.232 32.500 0.019 0.000 1.451 80 K HN -0.399 7.614 8.250 -0.396 0.000 0.466 81 W N 0.177 121.494 121.300 0.029 0.000 2.318 81 W HA -0.330 4.356 4.660 0.043 0.000 0.313 81 W C 1.706 178.262 176.519 0.061 0.000 1.221 81 W CA 2.585 59.954 57.345 0.039 0.000 1.266 81 W CB -1.039 28.437 29.460 0.026 0.000 1.150 81 W HN -0.138 8.162 8.180 0.198 0.000 0.496 82 N N 1.087 119.427 118.700 -0.600 0.000 2.207 82 N HA -0.297 4.566 4.740 0.206 0.000 0.182 82 N C 2.066 177.567 175.510 -0.015 0.000 1.020 82 N CA 2.196 55.159 53.050 -0.145 0.000 0.858 82 N CB -0.196 38.096 38.487 -0.325 0.000 0.991 82 N HN -0.343 6.977 8.380 -1.767 0.000 0.427 83 N N 0.722 119.331 118.700 -0.151 0.000 2.043 83 N HA -0.387 4.376 4.740 0.038 0.000 0.193 83 N C 1.892 177.462 175.510 0.100 0.000 1.037 83 N CA 3.765 56.807 53.050 -0.014 0.000 0.851 83 N CB -0.054 38.377 38.487 -0.094 0.000 1.027 83 N HN -0.254 7.909 8.380 -0.362 0.000 0.422 84 E N -0.743 119.498 120.200 0.068 0.000 2.077 84 E HA -0.278 4.308 4.350 0.095 -0.180 0.193 84 E C 2.390 179.078 176.600 0.147 0.000 0.989 84 E CA 3.177 59.639 56.400 0.102 0.000 0.800 84 E CB 0.111 29.865 29.700 0.090 0.000 0.746 84 E HN 0.432 8.686 8.360 0.016 0.116 0.452 85 T N -0.575 114.085 114.554 0.177 0.000 2.821 85 T HA -0.266 4.178 4.350 0.156 0.000 0.267 85 T C 1.688 176.531 174.700 0.238 0.000 1.046 85 T CA 3.349 65.565 62.100 0.194 0.000 1.139 85 T CB -0.347 68.652 68.868 0.218 0.000 0.871 85 T HN -0.514 7.828 8.240 0.169 0.000 0.454 86 W N 3.430 124.790 121.300 0.100 0.000 2.388 86 W HA -0.456 4.320 4.660 0.193 0.000 0.294 86 W C 1.492 178.152 176.519 0.236 0.000 1.212 86 W CA 4.281 61.721 57.345 0.158 0.000 1.271 86 W CB 0.337 29.836 29.460 0.065 0.000 1.126 86 W HN 0.707 8.920 8.180 0.382 0.196 0.535 87 Q N -1.793 118.185 119.800 0.297 0.000 2.061 87 Q HA -0.524 3.940 4.340 0.205 0.000 0.204 87 Q C 2.387 178.445 176.000 0.097 0.000 0.984 87 Q CA 3.973 59.885 55.803 0.181 0.000 0.846 87 Q CB -0.259 28.563 28.738 0.141 0.000 0.902 87 Q HN 0.293 8.745 8.270 0.303 0.000 0.421 88 E N 0.004 120.268 120.200 0.107 0.000 2.085 88 E HA -0.392 4.006 4.350 0.081 0.000 0.194 88 E C 1.980 178.606 176.600 0.043 0.000 0.994 88 E CA 2.893 59.342 56.400 0.082 0.000 0.801 88 E CB -0.247 29.510 29.700 0.094 0.000 0.743 88 E HN -0.596 7.844 8.360 0.134 0.000 0.453 89 W N 0.128 121.311 121.300 -0.195 0.000 2.355 89 W HA -0.425 4.105 4.660 -0.217 0.000 0.309 89 W C 1.680 178.021 176.519 -0.297 0.000 1.206 89 W CA 3.997 61.148 57.345 -0.323 0.000 1.284 89 W CB 0.101 29.164 29.460 -0.662 0.000 1.145 89 W HN -0.210 7.971 8.180 0.138 0.082 0.502 90 E N -1.059 118.899 120.200 -0.403 0.000 2.110 90 E HA -0.489 3.231 4.350 -1.050 0.000 0.193 90 E C 2.572 178.939 176.600 -0.388 0.000 0.988 90 E CA 3.423 59.496 56.400 -0.546 0.000 0.804 90 E CB -0.275 29.343 29.700 -0.136 0.000 0.745 90 E HN -0.081 8.211 8.360 -0.113 0.000 0.458 91 R N -2.063 118.316 120.500 -0.203 0.000 2.081 91 R HA -0.303 3.889 4.340 -0.248 0.000 0.235 91 R C 2.522 178.781 176.300 -0.067 0.000 1.131 91 R CA 3.480 59.496 56.100 -0.139 0.000 0.960 91 R CB -0.039 30.293 30.300 0.054 0.000 0.856 91 R HN 0.125 8.241 8.270 -0.124 0.079 0.436 92 K N -0.480 119.898 120.400 -0.036 0.000 2.103 92 K HA -0.298 4.193 4.320 0.286 0.000 0.207 92 K C 2.440 178.981 176.600 -0.098 0.000 1.048 92 K CA 3.445 59.754 56.287 0.036 0.000 0.930 92 K CB -0.275 32.198 32.500 -0.045 0.000 0.716 92 K HN -0.149 8.043 8.250 -0.096 0.000 0.444 93 V N 0.099 119.818 119.914 -0.326 0.000 2.343 93 V HA -0.516 3.451 4.120 -0.254 0.000 0.247 93 V C 1.861 177.813 176.094 -0.236 0.000 1.051 93 V CA 4.480 66.580 62.300 -0.333 0.000 1.036 93 V CB -0.601 30.890 31.823 -0.553 0.000 0.654 93 V HN -0.512 7.386 8.190 -0.482 0.003 0.451 94 D N 0.827 121.053 120.400 -0.289 0.000 2.097 94 D HA -0.215 4.267 4.640 -0.263 0.000 0.195 94 D C 2.510 178.621 176.300 -0.315 0.000 0.989 94 D CA 3.228 57.025 54.000 -0.339 0.000 0.827 94 D CB -0.148 40.360 40.800 -0.487 0.000 0.966 94 D HN -0.484 7.589 8.370 -0.324 0.102 0.456 95 F N -0.722 119.168 119.950 -0.100 0.000 2.146 95 F HA -0.231 4.261 4.527 -0.060 0.000 0.298 95 F C 2.647 178.405 175.800 -0.069 0.000 1.096 95 F CA 3.450 61.407 58.000 -0.073 0.000 1.275 95 F CB -0.126 38.834 39.000 -0.066 0.000 1.008 95 F HN -0.061 8.106 8.300 -0.221 0.000 0.480 96 L N -1.893 119.385 121.223 0.093 0.000 2.056 96 L HA -0.472 3.895 4.340 0.046 0.000 0.207 96 L C 1.878 178.743 176.870 -0.007 0.000 1.078 96 L CA 3.291 58.148 54.840 0.028 0.000 0.749 96 L CB -0.600 41.453 42.059 -0.011 0.000 0.901 96 L HN 0.371 8.645 8.230 0.075 0.000 0.433 97 E N 0.205 120.378 120.200 -0.046 0.000 2.051 97 E HA -0.487 3.837 4.350 -0.043 0.000 0.192 97 E C 1.936 178.513 176.600 -0.038 0.000 0.991 97 E CA 3.643 60.010 56.400 -0.054 0.000 0.799 97 E CB -0.219 29.428 29.700 -0.089 0.000 0.748 97 E HN 0.343 8.550 8.360 -0.072 0.110 0.449 98 E N -0.884 119.291 120.200 -0.042 0.000 2.077 98 E HA -0.385 3.945 4.350 -0.034 0.000 0.193 98 E C 2.442 179.046 176.600 0.006 0.000 0.989 98 E CA 2.830 59.216 56.400 -0.024 0.000 0.800 98 E CB -0.057 29.628 29.700 -0.025 0.000 0.746 98 E HN -0.115 8.207 8.360 -0.064 0.000 0.452 99 N N -0.440 118.275 118.700 0.025 0.000 2.142 99 N HA -0.236 4.520 4.740 0.027 0.000 0.186 99 N C 2.456 177.971 175.510 0.009 0.000 1.023 99 N CA 3.093 56.157 53.050 0.025 0.000 0.852 99 N CB 0.013 38.521 38.487 0.035 0.000 0.998 99 N HN -0.416 7.902 8.380 0.036 0.084 0.424 100 I N -0.296 120.275 120.570 0.002 0.000 2.226 100 I HA -0.481 3.689 4.170 -0.000 0.000 0.245 100 I C 1.640 177.754 176.117 -0.005 0.000 1.100 100 I CA 4.393 65.691 61.300 -0.003 0.000 1.374 100 I CB -0.152 37.843 38.000 -0.008 0.000 1.057 100 I HN 0.527 8.737 8.210 0.001 0.000 0.413 101 T N 0.097 114.646 114.554 -0.009 0.000 2.746 101 T HA -0.399 3.945 4.350 -0.010 0.000 0.267 101 T C 1.641 176.338 174.700 -0.006 0.000 1.039 101 T CA 4.125 66.219 62.100 -0.010 0.000 1.142 101 T CB -0.878 67.981 68.868 -0.016 0.000 0.866 101 T HN 0.012 8.245 8.240 -0.011 0.000 0.444 102 A N 2.557 125.375 122.820 -0.003 0.000 1.858 102 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 102 A C 1.990 179.573 177.584 -0.001 0.000 1.190 102 A CA 3.030 55.067 52.037 -0.000 0.000 0.617 102 A CB -0.677 18.326 19.000 0.005 0.000 0.827 102 A HN -0.373 7.697 8.150 -0.001 0.079 0.443 103 L N -1.753 119.471 121.223 0.000 0.000 2.046 103 L HA -0.363 3.977 4.340 0.001 0.000 0.208 103 L C 2.830 179.700 176.870 -0.001 0.000 1.077 103 L CA 2.944 57.784 54.840 0.000 0.000 0.747 103 L CB -0.320 41.740 42.059 0.001 0.000 0.896 103 L HN -0.227 8.004 8.230 0.002 0.000 0.432 104 L N -1.911 119.311 121.223 -0.002 0.000 2.046 104 L HA -0.522 3.817 4.340 -0.001 0.000 0.208 104 L C 2.078 178.946 176.870 -0.003 0.000 1.077 104 L CA 3.479 58.317 54.840 -0.003 0.000 0.747 104 L CB -0.647 41.410 42.059 -0.004 0.000 0.896 104 L HN 0.307 8.536 8.230 -0.002 0.000 0.432 105 E N 0.266 120.463 120.200 -0.005 0.000 2.077 105 E HA -0.431 3.915 4.350 -0.007 0.000 0.193 105 E C 2.428 179.025 176.600 -0.006 0.000 0.989 105 E CA 3.190 59.587 56.400 -0.006 0.000 0.800 105 E CB -0.169 29.526 29.700 -0.007 0.000 0.746 105 E HN 0.110 8.468 8.360 -0.005 0.000 0.452 106 E N -0.712 119.486 120.200 -0.004 0.000 2.072 106 E HA -0.319 4.028 4.350 -0.005 0.000 0.191 106 E C 2.301 178.900 176.600 -0.002 0.000 0.985 106 E CA 2.769 59.166 56.400 -0.004 0.000 0.801 106 E CB -0.035 29.664 29.700 -0.002 0.000 0.750 106 E HN -0.304 8.054 8.360 -0.003 0.000 0.452 107 A N 0.052 122.872 122.820 -0.000 0.000 1.902 107 A HA -0.308 4.014 4.320 0.003 0.000 0.217 107 A C 2.300 179.885 177.584 0.002 0.000 1.181 107 A CA 3.283 55.322 52.037 0.002 0.000 0.623 107 A CB -0.594 18.407 19.000 0.002 0.000 0.818 107 A HN 0.375 8.525 8.150 -0.001 0.000 0.443 108 Q N -0.895 118.905 119.800 -0.000 0.000 2.050 108 Q HA -0.380 3.962 4.340 0.003 0.000 0.202 108 Q C 2.646 178.645 176.000 -0.002 0.000 0.980 108 Q CA 3.260 59.062 55.803 -0.000 0.000 0.840 108 Q CB 0.013 28.749 28.738 -0.003 0.000 0.898 108 Q HN -0.178 8.091 8.270 -0.001 0.000 0.424 109 I N 0.301 120.867 120.570 -0.006 0.000 2.179 109 I HA -0.526 3.634 4.170 -0.017 0.000 0.242 109 I C 2.192 178.306 176.117 -0.006 0.000 1.088 109 I CA 4.381 65.674 61.300 -0.012 0.000 1.357 109 I CB -0.155 37.836 38.000 -0.015 0.000 1.051 109 I HN -0.175 8.032 8.210 -0.006 0.000 0.409 110 Q N -0.809 118.991 119.800 -0.000 0.000 2.083 110 Q HA -0.402 3.943 4.340 0.007 0.000 0.198 110 Q C 2.324 178.333 176.000 0.016 0.000 0.969 110 Q CA 3.487 59.294 55.803 0.007 0.000 0.838 110 Q CB 0.012 28.754 28.738 0.006 0.000 0.900 110 Q HN 0.203 8.472 8.270 -0.001 0.000 0.436 111 Q N 0.628 120.436 119.800 0.014 0.000 2.050 111 Q HA -0.341 4.011 4.340 0.020 0.000 0.202 111 Q C 2.235 178.253 176.000 0.030 0.000 0.980 111 Q CA 3.025 58.840 55.803 0.019 0.000 0.840 111 Q CB -0.390 28.356 28.738 0.014 0.000 0.898 111 Q HN 0.683 8.831 8.270 0.009 0.128 0.424 112 E N -0.682 119.534 120.200 0.027 0.000 2.077 112 E HA -0.382 3.998 4.350 0.051 0.000 0.193 112 E C 2.380 179.025 176.600 0.074 0.000 0.989 112 E CA 3.024 59.449 56.400 0.042 0.000 0.800 112 E CB -0.136 29.573 29.700 0.015 0.000 0.746 112 E HN -0.084 8.285 8.360 0.016 0.000 0.452 113 K N -1.523 118.907 120.400 0.049 0.000 2.057 113 K HA -0.344 4.032 4.320 0.094 0.000 0.207 113 K C 2.474 179.144 176.600 0.116 0.000 1.049 113 K CA 3.421 59.755 56.287 0.078 0.000 0.931 113 K CB -0.403 32.116 32.500 0.032 0.000 0.714 113 K HN -0.341 7.855 8.250 0.023 0.069 0.440 114 N N -0.184 118.559 118.700 0.072 0.000 2.120 114 N HA -0.305 4.468 4.740 0.056 0.000 0.188 114 N C 2.307 177.854 175.510 0.062 0.000 1.024 114 N CA 3.067 56.151 53.050 0.058 0.000 0.852 114 N CB -0.017 38.491 38.487 0.035 0.000 1.003 114 N HN 0.215 8.626 8.380 0.052 0.000 0.424 115 M N 0.810 120.452 119.600 0.070 0.000 2.132 115 M HA -0.395 4.104 4.480 0.031 0.000 0.263 115 M C 1.336 177.681 176.300 0.075 0.000 1.065 115 M CA 3.789 59.124 55.300 0.058 0.000 1.122 115 M CB 0.238 32.872 32.600 0.058 0.000 1.365 115 M HN -0.332 7.997 8.290 0.070 0.003 0.411 116 Y N 1.012 121.311 120.300 -0.001 0.000 2.181 116 Y HA -0.390 4.352 4.550 -0.001 -0.192 0.288 116 Y C 2.066 177.966 175.900 -0.001 0.000 1.146 116 Y CA 3.398 61.498 58.100 -0.001 0.000 1.164 116 Y CB 0.083 38.542 38.460 -0.001 0.000 0.982 116 Y HN 0.540 8.779 8.280 0.233 0.180 0.515 117 E N -1.453 118.807 120.200 0.099 0.000 2.110 117 E HA -0.460 3.874 4.350 -0.027 0.000 0.193 117 E C 2.286 178.845 176.600 -0.069 0.000 0.988 117 E CA 2.935 59.339 56.400 0.007 0.000 0.804 117 E CB -0.221 29.520 29.700 0.069 0.000 0.745 117 E HN 0.052 8.533 8.360 0.202 0.000 0.458 118 L N -0.384 120.814 121.223 -0.042 0.000 2.046 118 L HA -0.382 3.937 4.340 -0.036 0.000 0.208 118 L C 1.616 178.435 176.870 -0.086 0.000 1.077 118 L CA 3.140 57.952 54.840 -0.046 0.000 0.747 118 L CB -0.216 41.830 42.059 -0.022 0.000 0.896 118 L HN -0.417 7.726 8.230 -0.005 0.084 0.432 119 Q N -3.220 116.500 119.800 -0.133 0.000 2.124 119 Q HA -0.353 3.924 4.340 -0.105 0.000 0.202 119 Q C 1.574 177.464 176.000 -0.183 0.000 0.977 119 Q CA 2.631 58.338 55.803 -0.160 0.000 0.850 119 Q CB -0.108 28.500 28.738 -0.218 0.000 0.901 119 Q HN -0.376 7.807 8.270 -0.135 0.005 0.429 120 K N -2.917 117.335 120.400 -0.247 0.000 2.063 120 K HA -0.201 4.001 4.320 -0.196 0.000 0.208 120 K C 2.684 179.222 176.600 -0.104 0.000 1.048 120 K CA 1.944 58.116 56.287 -0.192 0.000 0.928 120 K CB 0.055 32.442 32.500 -0.189 0.000 0.713 120 K HN -0.664 7.306 8.250 -0.312 0.093 0.442 121 L N -1.810 119.363 121.223 -0.083 0.000 2.017 121 L HA -0.290 4.024 4.340 -0.043 0.000 0.208 121 L C 1.554 178.395 176.870 -0.048 0.000 1.073 121 L CA 2.667 57.477 54.840 -0.051 0.000 0.745 121 L CB 0.075 42.112 42.059 -0.038 0.000 0.894 121 L HN -0.488 7.604 8.230 -0.092 0.083 0.432 122 N N -3.500 115.167 118.700 -0.055 0.000 2.818 122 N HA 0.078 4.796 4.740 -0.038 0.000 0.301 122 N C -1.550 173.927 175.510 -0.055 0.000 1.821 122 N CA -0.834 52.189 53.050 -0.045 0.000 0.930 122 N CB -0.614 37.852 38.487 -0.035 0.000 1.263 122 N HN -0.676 7.666 8.380 -0.065 0.000 0.487 123 S N 0.000 115.661 115.700 -0.065 0.000 2.498 123 S HA 0.000 4.391 4.470 -0.071 0.036 0.327 123 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 123 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 123 S HN 0.000 8.271 8.310 -0.065 0.000 0.517