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 1la0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDSK GKTEEELSDL DATA SEQUENCE FRMFDKNADG YIDLEELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DATA SEQUENCE DEFLEFMKGV E 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 M HA 0.000 4.459 4.480 -0.035 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 D N 2.765 123.149 120.400 -0.027 0.000 2.385 2 D HA -0.154 4.479 4.640 -0.012 0.000 0.260 2 D C -0.531 175.755 176.300 -0.023 0.000 1.326 2 D CA 0.508 54.497 54.000 -0.017 0.000 1.023 2 D CB -1.007 39.788 40.800 -0.009 0.000 1.083 2 D HN 0.170 8.525 8.370 -0.024 0.000 0.517 3 D N 0.702 121.087 120.400 -0.026 0.000 5.070 3 D HA -0.332 4.300 4.640 -0.013 0.000 0.239 3 D C -0.697 175.553 176.300 -0.083 0.000 1.194 3 D CA 1.040 55.025 54.000 -0.025 0.000 1.284 3 D CB -0.130 40.677 40.800 0.012 0.000 0.729 3 D HN -0.120 8.237 8.370 -0.021 0.000 0.365 4 I N -0.450 119.996 120.570 -0.207 0.000 3.035 4 I HA -0.208 3.837 4.170 -0.209 0.000 0.271 4 I C 0.678 176.576 176.117 -0.365 0.000 1.190 4 I CA 1.874 62.966 61.300 -0.346 0.000 1.472 4 I CB 0.508 38.172 38.000 -0.561 0.000 1.116 4 I HN 0.260 8.336 8.210 -0.223 0.000 0.443 5 Y N -0.968 119.333 120.300 0.002 0.000 2.343 5 Y HA -0.034 4.512 4.550 -0.005 0.000 0.294 5 Y C 1.321 177.225 175.900 0.007 0.000 1.122 5 Y CA 1.592 59.691 58.100 -0.002 0.000 1.173 5 Y CB -0.932 37.523 38.460 -0.008 0.000 1.077 5 Y HN -0.204 7.964 8.280 -0.186 0.000 0.542 6 K N -1.516 118.982 120.400 0.163 0.000 2.366 6 K HA -0.203 4.183 4.320 0.110 0.000 0.198 6 K C 1.684 178.324 176.600 0.067 0.000 1.044 6 K CA 1.998 58.347 56.287 0.104 0.000 0.973 6 K CB -0.957 31.596 32.500 0.088 0.000 0.767 6 K HN 0.282 8.632 8.250 0.166 0.000 0.475 7 A N -0.920 121.925 122.820 0.041 0.000 1.858 7 A HA -0.246 4.090 4.320 0.027 0.000 0.216 7 A C 1.408 179.015 177.584 0.038 0.000 1.190 7 A CA 3.196 55.248 52.037 0.025 0.000 0.617 7 A CB -0.855 18.142 19.000 -0.005 0.000 0.827 7 A HN -0.367 7.763 8.150 0.029 0.038 0.443 8 A N -3.187 119.657 122.820 0.041 0.000 1.877 8 A HA -0.333 4.016 4.320 0.050 0.000 0.216 8 A C 1.150 178.772 177.584 0.063 0.000 1.186 8 A CA 2.624 54.693 52.037 0.052 0.000 0.620 8 A CB -0.652 18.381 19.000 0.054 0.000 0.822 8 A HN -0.209 7.961 8.150 0.034 0.000 0.443 9 V N -2.810 117.146 119.914 0.070 0.000 2.220 9 V HA -0.571 3.596 4.120 0.079 0.000 0.246 9 V C 2.395 178.543 176.094 0.089 0.000 1.049 9 V CA 3.970 66.321 62.300 0.085 0.000 1.003 9 V CB -0.467 31.415 31.823 0.097 0.000 0.634 9 V HN -0.805 7.431 8.190 0.076 0.000 0.444 10 E N -3.171 117.075 120.200 0.076 0.000 2.265 10 E HA -0.291 4.101 4.350 0.070 0.000 0.196 10 E C 1.398 178.033 176.600 0.060 0.000 0.996 10 E CA 2.126 58.566 56.400 0.065 0.000 0.832 10 E CB -0.055 29.676 29.700 0.053 0.000 0.756 10 E HN -0.236 8.167 8.360 0.073 0.000 0.491 11 Q N -0.946 118.890 119.800 0.059 0.000 2.819 11 Q HA 0.120 4.490 4.340 0.051 0.000 0.392 11 Q C -0.952 175.090 176.000 0.070 0.000 1.088 11 Q CA -1.276 54.560 55.803 0.055 0.000 1.062 11 Q CB 0.070 28.835 28.738 0.045 0.000 1.369 11 Q HN -0.495 7.659 8.270 0.060 0.153 0.434 12 L N 0.975 122.248 121.223 0.083 0.000 2.312 12 L HA 0.087 4.495 4.340 0.115 0.000 0.281 12 L C -0.352 176.578 176.870 0.100 0.000 1.070 12 L CA -0.190 54.714 54.840 0.108 0.000 0.805 12 L CB 1.052 43.189 42.059 0.131 0.000 1.174 12 L HN -0.567 7.651 8.230 0.082 0.061 0.434 13 T N 1.457 116.076 114.554 0.107 0.000 2.913 13 T HA 0.172 4.560 4.350 0.063 0.000 0.287 13 T C 0.772 175.519 174.700 0.079 0.000 1.008 13 T CA -0.902 61.245 62.100 0.079 0.000 1.067 13 T CB 1.289 70.199 68.868 0.070 0.000 0.996 13 T HN 0.029 8.348 8.240 0.131 0.000 0.513 14 E N 3.837 124.069 120.200 0.053 0.000 2.268 14 E HA -0.309 4.073 4.350 0.053 0.000 0.195 14 E C 1.821 178.437 176.600 0.027 0.000 0.995 14 E CA 3.187 59.612 56.400 0.042 0.000 0.836 14 E CB -0.681 29.034 29.700 0.026 0.000 0.763 14 E HN 0.627 9.013 8.360 0.043 0.000 0.491 15 E N -0.459 119.752 120.200 0.019 0.000 2.046 15 E HA -0.245 4.093 4.350 -0.020 0.000 0.190 15 E C 2.071 178.648 176.600 -0.039 0.000 0.982 15 E CA 2.794 59.188 56.400 -0.011 0.000 0.800 15 E CB -0.522 29.172 29.700 -0.009 0.000 0.756 15 E HN 0.385 8.731 8.360 0.027 0.030 0.449 16 Q N -2.963 116.833 119.800 -0.007 0.000 2.297 16 Q HA -0.204 3.983 4.340 -0.254 0.000 0.204 16 Q C 1.783 177.786 176.000 0.005 0.000 0.962 16 Q CA 2.441 58.199 55.803 -0.075 0.000 0.879 16 Q CB -0.447 28.370 28.738 0.132 0.000 0.947 16 Q HN 0.102 8.395 8.270 0.038 0.000 0.462 17 K N 0.964 121.440 120.400 0.126 0.000 2.057 17 K HA -0.401 4.110 4.320 0.319 0.000 0.206 17 K C 2.092 178.721 176.600 0.049 0.000 1.050 17 K CA 3.779 60.171 56.287 0.176 0.000 0.935 17 K CB -0.132 32.455 32.500 0.145 0.000 0.715 17 K HN -0.258 8.023 8.250 0.102 0.030 0.439 18 N N -2.901 115.790 118.700 -0.015 0.000 2.364 18 N HA -0.294 4.431 4.740 -0.025 0.000 0.183 18 N C 1.980 177.416 175.510 -0.124 0.000 1.022 18 N CA 2.979 55.999 53.050 -0.051 0.000 0.883 18 N CB -0.798 37.661 38.487 -0.047 0.000 0.965 18 N HN -0.407 7.968 8.380 -0.009 0.000 0.438 19 E N 0.194 120.260 120.200 -0.224 0.000 2.140 19 E HA -0.133 4.072 4.350 -0.243 0.000 0.191 19 E C 1.705 178.042 176.600 -0.439 0.000 0.973 19 E CA 2.308 58.500 56.400 -0.345 0.000 0.829 19 E CB -0.155 29.256 29.700 -0.482 0.000 0.781 19 E HN -0.845 7.228 8.360 -0.222 0.154 0.466 20 F N 0.008 119.720 119.950 -0.397 0.000 2.186 20 F HA -0.340 3.660 4.527 -0.880 0.000 0.299 20 F C 2.167 177.407 175.800 -0.932 0.000 1.090 20 F CA 3.229 60.649 58.000 -0.967 0.000 1.307 20 F CB -0.291 37.952 39.000 -1.260 0.000 1.019 20 F HN 0.061 8.093 8.300 -0.448 0.000 0.489 21 K N -1.099 119.166 120.400 -0.226 0.000 2.063 21 K HA -0.407 4.036 4.320 0.205 0.000 0.208 21 K C 2.036 178.608 176.600 -0.046 0.000 1.048 21 K CA 3.861 60.151 56.287 0.004 0.000 0.928 21 K CB -0.367 32.164 32.500 0.052 0.000 0.713 21 K HN 0.097 8.271 8.250 -0.127 0.000 0.442 22 A N -1.896 120.854 122.820 -0.117 0.000 1.874 22 A HA -0.090 4.176 4.320 -0.090 0.000 0.214 22 A C 1.901 179.362 177.584 -0.205 0.000 1.189 22 A CA 2.654 54.616 52.037 -0.125 0.000 0.615 22 A CB -0.745 18.183 19.000 -0.121 0.000 0.830 22 A HN -0.602 7.454 8.150 -0.144 0.008 0.443 23 A N -1.428 121.248 122.820 -0.240 0.000 1.972 23 A HA -0.204 3.821 4.320 -0.491 0.000 0.219 23 A C 2.180 179.275 177.584 -0.815 0.000 1.169 23 A CA 2.837 54.625 52.037 -0.415 0.000 0.635 23 A CB -0.504 18.480 19.000 -0.026 0.000 0.810 23 A HN -0.410 7.609 8.150 -0.218 0.000 0.446 24 F N -3.744 115.862 119.950 -0.573 0.000 2.367 24 F HA -0.159 4.124 4.527 -0.407 0.000 0.298 24 F C 1.855 177.459 175.800 -0.327 0.000 1.094 24 F CA 0.524 58.240 58.000 -0.474 0.000 1.409 24 F CB -0.783 38.007 39.000 -0.350 0.000 1.064 24 F HN 0.581 8.718 8.300 -0.055 0.129 0.528 25 D N -1.200 119.163 120.400 -0.063 0.000 2.264 25 D HA -0.193 4.464 4.640 0.028 0.000 0.208 25 D C 0.947 177.183 176.300 -0.107 0.000 0.966 25 D CA 3.036 57.011 54.000 -0.042 0.000 0.864 25 D CB -0.236 40.544 40.800 -0.033 0.000 0.933 25 D HN -0.487 7.717 8.370 -0.071 0.124 0.499 26 I N -2.798 117.607 120.570 -0.274 0.000 2.585 26 I HA -0.255 3.860 4.170 -0.091 0.000 0.254 26 I C 1.747 177.833 176.117 -0.051 0.000 1.129 26 I CA 2.537 63.717 61.300 -0.200 0.000 1.455 26 I CB 0.417 38.237 38.000 -0.301 0.000 1.111 26 I HN -0.863 6.933 8.210 -0.457 0.139 0.433 27 F N -3.155 116.823 119.950 0.045 0.000 2.307 27 F HA -0.226 4.335 4.527 0.057 0.000 0.301 27 F C 1.070 176.886 175.800 0.027 0.000 1.076 27 F CA 0.387 58.412 58.000 0.040 0.000 1.383 27 F CB -0.816 38.196 39.000 0.020 0.000 1.055 27 F HN -0.714 7.124 8.300 -0.769 0.000 0.526 28 V N -5.991 114.020 119.914 0.161 0.000 3.140 28 V HA 0.202 4.565 4.120 0.112 -0.176 0.379 28 V C -0.917 175.221 176.094 0.073 0.000 1.296 28 V CA -1.739 60.623 62.300 0.105 0.000 1.351 28 V CB -1.505 30.367 31.823 0.081 0.000 1.311 28 V HN -0.847 7.358 8.190 0.097 0.043 0.508 29 L N 1.240 122.511 121.223 0.079 0.000 2.283 29 L HA -0.070 4.294 4.340 0.040 0.000 0.287 29 L C 0.462 177.363 176.870 0.051 0.000 1.073 29 L CA 0.234 55.107 54.840 0.054 0.000 0.822 29 L CB -0.695 41.397 42.059 0.055 0.000 1.186 29 L HN -0.644 7.556 8.230 0.112 0.097 0.436 30 G N 3.069 111.893 108.800 0.039 0.000 2.307 30 G HA2 -0.243 3.734 3.960 0.027 0.000 0.210 30 G HA3 -0.243 3.738 3.960 0.035 0.000 0.210 30 G C -0.900 174.019 174.900 0.032 0.000 1.005 30 G CA -0.363 44.757 45.100 0.033 0.000 0.634 30 G HN 0.328 8.639 8.290 0.035 0.000 0.496 31 A N 0.547 123.390 122.820 0.038 0.000 2.206 31 A HA -0.176 4.163 4.320 0.031 0.000 0.286 31 A C -0.623 176.979 177.584 0.029 0.000 1.334 31 A CA 0.768 52.826 52.037 0.035 0.000 0.843 31 A CB 0.391 19.417 19.000 0.044 0.000 1.169 31 A HN -0.205 7.894 8.150 0.046 0.079 0.511 32 E N -1.240 118.976 120.200 0.027 0.000 2.538 32 E HA -0.040 4.322 4.350 0.020 0.000 0.188 32 E C 1.418 178.032 176.600 0.024 0.000 1.014 32 E CA 0.891 57.304 56.400 0.022 0.000 1.140 32 E CB 0.219 29.930 29.700 0.019 0.000 1.262 32 E HN 0.354 8.732 8.360 0.029 0.000 0.488 33 D N -1.476 118.939 120.400 0.026 0.000 2.123 33 D HA 0.101 4.754 4.640 0.022 0.000 0.200 33 D C 0.319 176.640 176.300 0.035 0.000 0.976 33 D CA 0.933 54.949 54.000 0.027 0.000 0.831 33 D CB 0.651 41.468 40.800 0.027 0.000 0.974 33 D HN 0.020 8.406 8.370 0.025 0.000 0.469 34 G N -1.101 107.725 108.800 0.043 0.000 2.467 34 G HA2 -0.150 3.842 3.960 0.054 0.000 0.226 34 G HA3 -0.150 3.844 3.960 0.057 0.000 0.226 34 G C -1.652 173.290 174.900 0.070 0.000 1.162 34 G CA -0.479 44.654 45.100 0.056 0.000 0.838 34 G HN -0.021 8.294 8.290 0.041 0.000 0.498 35 C N -3.326 116.012 119.300 0.064 0.000 3.312 35 C HA 0.371 4.877 4.460 0.076 0.000 0.368 35 C C -2.603 172.431 174.990 0.073 0.000 2.465 35 C CA -3.672 55.387 59.018 0.068 0.000 1.359 35 C CB 3.300 31.073 27.740 0.055 0.000 2.896 35 C HN -0.836 7.427 8.230 0.056 0.000 0.470 36 I N -2.647 117.963 120.570 0.066 0.000 2.569 36 I HA 0.241 4.452 4.170 0.068 0.000 0.290 36 I C -0.741 175.390 176.117 0.023 0.000 1.088 36 I CA -0.411 60.925 61.300 0.061 0.000 1.047 36 I CB 3.872 41.928 38.000 0.093 0.000 1.237 36 I HN -0.305 7.940 8.210 0.058 0.000 0.421 37 S N 6.973 122.681 115.700 0.013 0.000 2.357 37 S HA 0.227 4.692 4.470 -0.007 0.000 0.209 37 S C 0.523 175.108 174.600 -0.025 0.000 1.023 37 S CA 2.179 60.375 58.200 -0.005 0.000 0.933 37 S CB 1.113 64.314 63.200 0.001 0.000 0.897 37 S HN 0.773 9.096 8.310 0.023 0.000 0.529 38 T N -5.124 109.415 114.554 -0.024 0.000 3.680 38 T HA -0.003 4.310 4.350 -0.063 0.000 0.299 38 T C 0.799 175.477 174.700 -0.037 0.000 0.922 38 T CA 1.707 63.782 62.100 -0.042 0.000 1.100 38 T CB 0.445 69.291 68.868 -0.036 0.000 1.149 38 T HN 0.298 8.531 8.240 -0.011 0.000 0.507 39 K N 2.920 123.310 120.400 -0.017 0.000 2.148 39 K HA -0.240 4.071 4.320 -0.015 0.000 0.204 39 K C 1.520 178.121 176.600 0.003 0.000 1.050 39 K CA 3.302 59.585 56.287 -0.008 0.000 0.942 39 K CB -0.485 32.017 32.500 0.004 0.000 0.724 39 K HN 0.199 8.443 8.250 -0.011 0.000 0.446 40 E N -2.188 118.021 120.200 0.016 0.000 2.208 40 E HA -0.234 4.164 4.350 0.080 0.000 0.193 40 E C 2.291 178.890 176.600 -0.002 0.000 0.988 40 E CA 2.556 58.987 56.400 0.053 0.000 0.828 40 E CB -0.647 29.102 29.700 0.082 0.000 0.763 40 E HN 0.258 8.609 8.360 0.012 0.017 0.478 41 L N -1.838 119.344 121.223 -0.067 0.000 2.313 41 L HA -0.074 4.101 4.340 -0.274 0.000 0.214 41 L C 1.051 177.806 176.870 -0.191 0.000 1.119 41 L CA 1.519 56.246 54.840 -0.187 0.000 0.809 41 L CB -0.154 41.794 42.059 -0.186 0.000 0.933 41 L HN -0.861 7.211 8.230 -0.048 0.129 0.449 42 G N -3.150 105.588 108.800 -0.104 0.000 2.462 42 G HA2 -0.428 3.479 3.960 -0.088 0.000 0.220 42 G HA3 -0.428 3.505 3.960 -0.045 0.000 0.220 42 G C 0.759 175.621 174.900 -0.064 0.000 1.121 42 G CA 2.037 47.092 45.100 -0.075 0.000 0.758 42 G HN -0.528 7.572 8.290 -0.071 0.148 0.559 43 K N 0.706 121.076 120.400 -0.050 0.000 2.217 43 K HA -0.180 4.172 4.320 0.053 0.000 0.202 43 K C 1.972 178.543 176.600 -0.047 0.000 1.051 43 K CA 2.205 58.508 56.287 0.026 0.000 0.952 43 K CB 0.065 32.668 32.500 0.172 0.000 0.736 43 K HN -0.734 7.460 8.250 -0.049 0.027 0.453 44 V N -0.403 119.317 119.914 -0.324 0.000 2.427 44 V HA -0.453 3.491 4.120 -0.293 0.000 0.248 44 V C 1.805 177.829 176.094 -0.118 0.000 1.051 44 V CA 3.682 65.764 62.300 -0.364 0.000 1.048 44 V CB -0.050 31.422 31.823 -0.586 0.000 0.666 44 V HN -0.255 7.559 8.190 -0.386 0.144 0.456 45 M N -2.217 117.308 119.600 -0.124 0.000 2.156 45 M HA -0.260 4.180 4.480 -0.067 0.000 0.264 45 M C 2.036 178.325 176.300 -0.018 0.000 1.067 45 M CA 2.314 57.572 55.300 -0.069 0.000 1.131 45 M CB -0.710 31.840 32.600 -0.083 0.000 1.368 45 M HN -0.840 7.354 8.290 -0.160 0.000 0.416 46 R N -0.622 119.874 120.500 -0.006 0.000 2.200 46 R HA -0.269 4.265 4.340 0.012 -0.187 0.234 46 R C 2.530 178.857 176.300 0.045 0.000 1.127 46 R CA 2.826 58.938 56.100 0.021 0.000 0.989 46 R CB -0.302 30.016 30.300 0.031 0.000 0.869 46 R HN -0.565 7.692 8.270 -0.022 0.000 0.459 47 M N -1.701 117.941 119.600 0.070 0.000 2.065 47 M HA -0.337 4.204 4.480 0.102 0.000 0.259 47 M C 1.670 178.013 176.300 0.071 0.000 1.069 47 M CA 3.171 58.531 55.300 0.100 0.000 1.110 47 M CB -0.122 32.576 32.600 0.164 0.000 1.328 47 M HN -0.730 7.454 8.290 0.062 0.143 0.405 48 L N -4.337 116.922 121.223 0.060 0.000 2.017 48 L HA -0.192 4.180 4.340 0.053 0.000 0.208 48 L C 1.161 178.050 176.870 0.030 0.000 1.073 48 L CA 1.020 55.887 54.840 0.045 0.000 0.745 48 L CB 0.674 42.754 42.059 0.035 0.000 0.894 48 L HN -0.579 7.685 8.230 0.057 0.000 0.432 49 G N -4.505 104.309 108.800 0.023 0.000 2.500 49 G HA2 -0.135 3.835 3.960 0.018 0.000 0.227 49 G HA3 -0.135 3.833 3.960 0.014 0.000 0.227 49 G C -1.978 172.927 174.900 0.007 0.000 1.157 49 G CA -0.349 44.760 45.100 0.016 0.000 0.945 49 G HN -0.689 7.614 8.290 0.021 0.000 0.518 50 Q N -1.960 117.842 119.800 0.004 0.000 2.340 50 Q HA 0.251 4.589 4.340 -0.003 0.000 0.276 50 Q C -2.608 173.387 176.000 -0.008 0.000 1.048 50 Q CA -2.118 53.683 55.803 -0.005 0.000 0.832 50 Q CB 2.784 31.515 28.738 -0.011 0.000 1.373 50 Q HN -0.464 7.810 8.270 0.007 0.000 0.409 51 N N 0.770 119.464 118.700 -0.009 0.000 3.012 51 N HA 0.344 5.077 4.740 -0.012 0.000 0.270 51 N C -1.495 174.005 175.510 -0.017 0.000 1.469 51 N CA -2.604 50.440 53.050 -0.011 0.000 0.928 51 N CB 0.119 38.604 38.487 -0.004 0.000 1.219 51 N HN 0.252 8.627 8.380 -0.008 0.000 0.492 52 P HA 0.032 4.436 4.420 -0.026 0.000 0.277 52 P C -0.899 176.383 177.300 -0.030 0.000 1.276 52 P CA -0.481 62.600 63.100 -0.031 0.000 0.788 52 P CB 0.420 32.094 31.700 -0.044 0.000 1.114 53 T N -4.368 110.167 114.554 -0.030 0.000 2.934 53 T HA 0.247 4.584 4.350 -0.022 0.000 0.283 53 T C -0.159 174.520 174.700 -0.034 0.000 1.005 53 T CA -3.062 59.022 62.100 -0.027 0.000 1.041 53 T CB -0.320 68.534 68.868 -0.023 0.000 1.042 53 T HN -0.186 8.035 8.240 -0.032 0.000 0.505 54 P HA -0.003 4.391 4.420 -0.044 0.000 0.230 54 P C 0.074 177.353 177.300 -0.035 0.000 1.158 54 P CA 1.432 64.512 63.100 -0.034 0.000 0.769 54 P CB 0.308 31.993 31.700 -0.024 0.000 0.807 55 E N -2.872 117.310 120.200 -0.031 0.000 2.299 55 E HA -0.139 4.193 4.350 -0.030 0.000 0.193 55 E C 1.675 178.253 176.600 -0.037 0.000 0.998 55 E CA 2.177 58.559 56.400 -0.030 0.000 0.851 55 E CB -1.001 28.684 29.700 -0.024 0.000 0.795 55 E HN 0.432 8.716 8.360 -0.028 0.059 0.492 56 E N -1.303 118.872 120.200 -0.041 0.000 2.385 56 E HA -0.086 4.239 4.350 -0.042 0.000 0.194 56 E C 1.982 178.545 176.600 -0.062 0.000 1.013 56 E CA 1.330 57.702 56.400 -0.047 0.000 0.866 56 E CB 0.166 29.840 29.700 -0.043 0.000 0.832 56 E HN -0.605 7.598 8.360 -0.039 0.133 0.500 57 L N -1.584 119.597 121.223 -0.069 0.000 2.209 57 L HA -0.156 4.120 4.340 -0.106 0.000 0.207 57 L C 1.566 178.383 176.870 -0.088 0.000 1.094 57 L CA 2.080 56.864 54.840 -0.093 0.000 0.790 57 L CB -0.258 41.740 42.059 -0.101 0.000 0.932 57 L HN -0.748 7.413 8.230 -0.061 0.033 0.447 58 Q N -0.287 119.473 119.800 -0.068 0.000 2.030 58 Q HA -0.401 3.902 4.340 -0.062 0.000 0.204 58 Q C 1.839 177.801 176.000 -0.063 0.000 0.986 58 Q CA 3.226 58.993 55.803 -0.060 0.000 0.843 58 Q CB -0.371 28.340 28.738 -0.045 0.000 0.904 58 Q HN -0.290 7.944 8.270 -0.059 0.000 0.420 59 E N -1.989 118.176 120.200 -0.059 0.000 2.265 59 E HA -0.259 4.230 4.350 -0.052 -0.170 0.196 59 E C 1.919 178.475 176.600 -0.074 0.000 0.996 59 E CA 2.329 58.694 56.400 -0.058 0.000 0.832 59 E CB -0.645 29.026 29.700 -0.048 0.000 0.756 59 E HN -0.192 8.135 8.360 -0.054 0.000 0.491 60 M N -1.855 117.692 119.600 -0.088 0.000 2.447 60 M HA -0.144 4.272 4.480 -0.107 0.000 0.264 60 M C 0.758 176.977 176.300 -0.135 0.000 1.095 60 M CA 2.078 57.310 55.300 -0.113 0.000 1.125 60 M CB 0.032 32.559 32.600 -0.122 0.000 1.389 60 M HN -0.913 7.174 8.290 -0.086 0.152 0.459 61 I N -0.668 119.829 120.570 -0.121 0.000 2.406 61 I HA -0.472 3.606 4.170 -0.154 0.000 0.249 61 I C 0.876 176.929 176.117 -0.106 0.000 1.122 61 I CA 3.792 65.017 61.300 -0.124 0.000 1.431 61 I CB -0.022 37.917 38.000 -0.102 0.000 1.087 61 I HN -0.546 7.453 8.210 -0.105 0.148 0.424 62 D N -1.313 119.035 120.400 -0.087 0.000 2.219 62 D HA -0.306 4.295 4.640 -0.065 0.000 0.205 62 D C 1.139 177.385 176.300 -0.090 0.000 0.970 62 D CA 2.968 56.924 54.000 -0.074 0.000 0.851 62 D CB -0.914 39.851 40.800 -0.058 0.000 0.943 62 D HN -0.529 7.792 8.370 -0.082 0.000 0.488 63 E N -1.629 118.504 120.200 -0.113 0.000 2.170 63 E HA -0.089 4.192 4.350 -0.115 0.000 0.191 63 E C 0.905 177.378 176.600 -0.211 0.000 0.981 63 E CA 1.691 58.006 56.400 -0.142 0.000 0.830 63 E CB 0.299 29.914 29.700 -0.142 0.000 0.775 63 E HN -0.445 7.818 8.360 -0.113 0.030 0.470 64 V N -1.429 118.357 119.914 -0.215 0.000 2.575 64 V HA -0.066 3.834 4.120 -0.366 0.000 0.242 64 V C 0.383 176.380 176.094 -0.163 0.000 1.045 64 V CA 1.035 63.182 62.300 -0.255 0.000 1.065 64 V CB 0.987 32.660 31.823 -0.250 0.000 0.717 64 V HN -0.690 7.296 8.190 -0.181 0.096 0.467 65 D N 2.098 122.425 120.400 -0.120 0.000 2.400 65 D HA -0.198 4.566 4.640 -0.058 -0.159 0.238 65 D C -0.761 175.505 176.300 -0.056 0.000 1.157 65 D CA 1.558 55.515 54.000 -0.072 0.000 0.889 65 D CB 1.123 41.887 40.800 -0.060 0.000 1.199 65 D HN -0.050 8.123 8.370 -0.127 0.121 0.436 66 E N 1.086 121.268 120.200 -0.030 0.000 2.887 66 E HA 0.176 4.511 4.350 -0.025 0.000 0.206 66 E C -1.606 174.990 176.600 -0.007 0.000 0.983 66 E CA -0.191 56.198 56.400 -0.018 0.000 1.141 66 E CB 0.433 30.131 29.700 -0.005 0.000 1.061 66 E HN 0.135 8.638 8.360 -0.019 -0.155 0.468 67 D N -0.340 120.055 120.400 -0.009 0.000 2.932 67 D HA 0.186 4.826 4.640 0.001 0.000 0.294 67 D C 0.649 176.945 176.300 -0.007 0.000 1.119 67 D CA 0.134 54.132 54.000 -0.003 0.000 0.980 67 D CB 2.205 43.006 40.800 0.003 0.000 1.361 67 D HN 0.425 9.280 8.370 -0.016 -0.495 0.466 68 G N -1.065 107.728 108.800 -0.012 0.000 2.237 68 G HA2 -0.242 3.706 3.960 -0.019 0.000 0.153 68 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.153 68 G C 0.037 174.931 174.900 -0.010 0.000 1.039 68 G CA 0.224 45.316 45.100 -0.014 0.000 0.719 68 G HN -0.221 8.349 8.290 -0.015 -0.288 0.491 69 S N -0.231 115.463 115.700 -0.009 0.000 2.502 69 S HA 0.016 4.484 4.470 -0.004 0.000 0.215 69 S C 0.812 175.407 174.600 -0.009 0.000 1.009 69 S CA 0.088 58.285 58.200 -0.005 0.000 0.908 69 S CB 0.622 63.822 63.200 0.001 0.000 0.801 69 S HN 0.031 8.335 8.310 -0.011 0.000 0.505 70 G N 2.161 110.952 108.800 -0.015 0.000 2.140 70 G HA2 -0.232 3.712 3.960 -0.027 0.000 0.211 70 G HA3 -0.232 3.718 3.960 -0.016 0.000 0.211 70 G C -1.884 173.005 174.900 -0.018 0.000 1.013 70 G CA 0.110 45.198 45.100 -0.020 0.000 0.705 70 G HN -0.019 8.260 8.290 -0.018 0.000 0.508 71 T N -4.391 110.154 114.554 -0.016 0.000 2.894 71 T HA 0.568 5.026 4.350 -0.013 -0.115 0.309 71 T C -1.638 173.057 174.700 -0.009 0.000 1.208 71 T CA -1.618 60.477 62.100 -0.008 0.000 1.016 71 T CB 3.491 72.363 68.868 0.007 0.000 1.192 71 T HN -0.923 7.307 8.240 -0.016 0.000 0.491 72 V N 0.861 120.773 119.914 -0.004 0.000 2.743 72 V HA 0.105 4.211 4.120 -0.023 0.000 0.301 72 V C -1.040 175.084 176.094 0.049 0.000 1.057 72 V CA -1.591 60.710 62.300 0.002 0.000 1.006 72 V CB 1.168 32.984 31.823 -0.011 0.000 1.024 72 V HN 0.729 8.814 8.190 0.001 0.107 0.473 73 D N 2.527 122.965 120.400 0.063 0.000 2.450 73 D HA 0.189 4.892 4.640 0.104 0.000 0.238 73 D C 0.311 176.694 176.300 0.139 0.000 1.020 73 D CA -1.995 52.068 54.000 0.105 0.000 1.010 73 D CB 3.778 44.638 40.800 0.100 0.000 1.342 73 D HN -0.435 8.040 8.370 0.044 -0.080 0.530 74 F N 0.899 120.873 119.950 0.040 0.000 2.287 74 F HA -0.299 4.229 4.527 0.003 0.000 0.301 74 F C 0.481 176.368 175.800 0.146 0.000 1.069 74 F CA 3.307 61.362 58.000 0.092 0.000 1.372 74 F CB 0.660 39.742 39.000 0.136 0.000 1.056 74 F HN 0.556 9.051 8.300 0.324 0.000 0.523 75 D N -1.034 119.566 120.400 0.334 0.000 2.214 75 D HA -0.107 4.711 4.640 0.297 0.000 0.217 75 D C 1.316 177.687 176.300 0.119 0.000 0.973 75 D CA 3.571 57.714 54.000 0.238 0.000 0.880 75 D CB 0.199 41.112 40.800 0.189 0.000 1.031 75 D HN -0.703 7.959 8.370 0.291 -0.118 0.468 76 E N -0.569 119.677 120.200 0.076 0.000 2.333 76 E HA -0.282 4.060 4.350 -0.013 0.000 0.198 76 E C 1.949 178.524 176.600 -0.042 0.000 1.007 76 E CA 2.512 58.911 56.400 -0.000 0.000 0.845 76 E CB -0.396 29.291 29.700 -0.021 0.000 0.766 76 E HN 0.170 8.584 8.360 0.091 0.000 0.507 77 F N 1.131 120.961 119.950 -0.199 0.000 2.098 77 F HA -0.291 4.058 4.527 -0.297 0.000 0.294 77 F C 1.299 176.946 175.800 -0.256 0.000 1.107 77 F CA 3.774 61.574 58.000 -0.333 0.000 1.234 77 F CB 0.284 38.882 39.000 -0.670 0.000 1.002 77 F HN -0.148 8.166 8.300 0.109 0.051 0.472 78 L N -2.133 119.189 121.223 0.165 0.000 2.129 78 L HA -0.404 3.963 4.340 0.046 0.000 0.212 78 L C 2.239 179.103 176.870 -0.009 0.000 1.087 78 L CA 2.860 57.722 54.840 0.037 0.000 0.757 78 L CB -0.532 41.496 42.059 -0.053 0.000 0.896 78 L HN -0.508 7.805 8.230 0.138 0.000 0.434 79 V N -0.643 119.267 119.914 -0.007 0.000 2.407 79 V HA -0.421 3.758 4.120 0.099 0.000 0.248 79 V C 2.103 178.184 176.094 -0.023 0.000 1.055 79 V CA 4.189 66.504 62.300 0.025 0.000 1.049 79 V CB -0.356 31.459 31.823 -0.014 0.000 0.662 79 V HN -0.663 7.501 8.190 -0.003 0.025 0.455 80 M N -3.314 116.195 119.600 -0.152 0.000 2.279 80 M HA -0.374 4.012 4.480 -0.156 0.000 0.264 80 M C 0.141 176.378 176.300 -0.105 0.000 1.062 80 M CA 3.142 58.325 55.300 -0.196 0.000 1.099 80 M CB 0.176 32.528 32.600 -0.414 0.000 1.394 80 M HN -0.534 7.519 8.290 -0.211 0.111 0.426 81 M N -2.989 116.579 119.600 -0.053 0.000 2.551 81 M HA -0.064 4.442 4.480 0.044 0.000 0.252 81 M C 0.070 176.414 176.300 0.074 0.000 1.219 81 M CA 1.071 56.400 55.300 0.048 0.000 0.978 81 M CB -0.426 32.261 32.600 0.144 0.000 1.533 81 M HN -0.604 7.499 8.290 -0.070 0.145 0.474 82 V N -1.318 118.633 119.914 0.063 0.000 3.137 82 V HA 0.048 4.213 4.120 0.076 0.000 0.236 82 V C 0.729 176.868 176.094 0.076 0.000 1.260 82 V CA 1.145 63.492 62.300 0.077 0.000 1.244 82 V CB 1.427 33.304 31.823 0.090 0.000 1.016 82 V HN -0.323 7.719 8.190 0.050 0.178 0.477 83 R N -0.783 119.783 120.500 0.111 0.000 2.237 83 R HA -0.181 4.211 4.340 0.086 0.000 0.219 83 R C 0.406 176.742 176.300 0.060 0.000 1.080 83 R CA 2.046 58.215 56.100 0.114 0.000 0.995 83 R CB -0.199 30.229 30.300 0.213 0.000 0.875 83 R HN -0.822 7.524 8.270 0.126 0.000 0.462 84 C N 0.326 119.654 119.300 0.047 0.000 2.281 84 C HA 0.021 4.497 4.460 0.027 0.000 0.336 84 C C -0.266 174.746 174.990 0.037 0.000 1.217 84 C CA 0.364 59.402 59.018 0.033 0.000 1.730 84 C CB 0.093 27.847 27.740 0.023 0.000 2.338 84 C HN -0.165 8.051 8.230 0.049 0.043 0.521 85 M N 4.278 123.896 119.600 0.030 0.000 2.228 85 M HA -0.087 4.412 4.480 0.032 0.000 0.303 85 M C 0.881 177.202 176.300 0.034 0.000 1.099 85 M CA 0.923 56.241 55.300 0.030 0.000 1.171 85 M CB 0.580 33.194 32.600 0.023 0.000 1.412 85 M HN 0.278 8.583 8.290 0.026 0.000 0.447 86 K N 1.485 121.907 120.400 0.036 0.000 3.006 86 K HA -0.013 4.332 4.320 0.042 0.000 0.265 86 K C -1.561 175.057 176.600 0.029 0.000 1.279 86 K CA 0.130 56.439 56.287 0.037 0.000 1.229 86 K CB -1.876 30.648 32.500 0.040 0.000 1.555 86 K HN 0.465 8.736 8.250 0.035 0.000 0.300 87 D N -0.229 120.186 120.400 0.025 0.000 2.301 87 D HA 0.012 4.664 4.640 0.019 0.000 0.203 87 D C -1.658 174.653 176.300 0.017 0.000 1.300 87 D CA -0.162 53.851 54.000 0.020 0.000 0.899 87 D CB 1.675 42.487 40.800 0.021 0.000 1.597 87 D HN -0.358 7.946 8.370 0.026 0.081 0.538 88 D N 2.284 122.693 120.400 0.015 0.000 2.216 88 D HA -0.015 4.632 4.640 0.012 0.000 0.208 88 D C 0.364 176.670 176.300 0.009 0.000 0.960 88 D CA 1.534 55.541 54.000 0.011 0.000 0.861 88 D CB 0.761 41.567 40.800 0.010 0.000 0.985 88 D HN 0.268 8.647 8.370 0.015 0.000 0.493 89 S N -2.627 113.079 115.700 0.009 0.000 2.564 89 S HA 0.019 4.494 4.470 0.008 0.000 0.231 89 S C 0.428 175.034 174.600 0.010 0.000 1.067 89 S CA 0.161 58.366 58.200 0.007 0.000 0.908 89 S CB 0.902 64.103 63.200 0.002 0.000 0.809 89 S HN -0.572 7.744 8.310 0.009 0.000 0.491 90 K N 0.980 121.387 120.400 0.012 0.000 2.284 90 K HA 0.007 4.562 4.320 0.016 -0.226 0.243 90 K C 0.017 176.629 176.600 0.021 0.000 1.075 90 K CA 0.199 56.496 56.287 0.016 0.000 0.868 90 K CB 0.650 33.159 32.500 0.016 0.000 1.157 90 K HN -0.664 7.592 8.250 0.011 0.000 0.512 91 G N -1.884 106.932 108.800 0.027 0.000 3.454 91 G HA2 0.125 4.099 3.960 0.024 0.000 0.162 91 G HA3 0.125 4.103 3.960 0.030 0.000 0.162 91 G C -1.960 172.959 174.900 0.030 0.000 1.223 91 G CA 0.417 45.534 45.100 0.028 0.000 1.394 91 G HN 0.058 8.366 8.290 0.030 0.000 0.709 92 K N -0.237 120.184 120.400 0.035 0.000 2.580 92 K HA 0.215 4.557 4.320 0.037 0.000 0.288 92 K C 0.268 176.892 176.600 0.041 0.000 1.041 92 K CA -0.565 55.743 56.287 0.035 0.000 0.855 92 K CB 1.771 34.287 32.500 0.025 0.000 1.543 92 K HN -0.347 7.925 8.250 0.038 0.000 0.388 93 T N -0.302 114.273 114.554 0.035 0.000 13.375 93 T HA -0.555 3.809 4.350 0.023 0.000 0.419 93 T C 1.061 175.792 174.700 0.051 0.000 1.441 93 T CA 3.526 65.644 62.100 0.031 0.000 2.356 93 T CB -2.021 66.859 68.868 0.020 0.000 2.802 93 T HN 0.748 9.006 8.240 0.030 0.000 0.584 94 E N 2.956 123.193 120.200 0.062 0.000 2.204 94 E HA -0.329 4.081 4.350 0.100 0.000 0.195 94 E C 2.155 178.856 176.600 0.168 0.000 0.990 94 E CA 2.361 58.828 56.400 0.112 0.000 0.821 94 E CB -0.204 29.560 29.700 0.107 0.000 0.750 94 E HN 0.003 8.393 8.360 0.049 0.000 0.477 95 E N -2.924 117.343 120.200 0.112 0.000 2.299 95 E HA -0.125 4.289 4.350 0.106 0.000 0.193 95 E C 1.272 177.927 176.600 0.092 0.000 0.998 95 E CA 1.649 58.107 56.400 0.096 0.000 0.851 95 E CB 0.053 29.790 29.700 0.061 0.000 0.795 95 E HN 0.027 8.297 8.360 0.083 0.141 0.492 96 E N -1.231 119.020 120.200 0.086 0.000 2.216 96 E HA -0.149 4.241 4.350 0.067 0.000 0.192 96 E C 2.370 179.033 176.600 0.105 0.000 0.988 96 E CA 2.152 58.599 56.400 0.078 0.000 0.834 96 E CB 0.207 29.942 29.700 0.057 0.000 0.772 96 E HN -0.775 7.488 8.360 0.080 0.145 0.479 97 L N -1.822 119.483 121.223 0.137 0.000 2.270 97 L HA -0.104 4.324 4.340 0.147 0.000 0.210 97 L C 1.527 178.577 176.870 0.299 0.000 1.104 97 L CA 1.834 56.784 54.840 0.182 0.000 0.804 97 L CB 0.088 42.227 42.059 0.133 0.000 0.937 97 L HN -0.568 7.743 8.230 0.134 0.000 0.450 98 S N -1.270 114.617 115.700 0.312 0.000 2.440 98 S HA -0.359 4.365 4.470 0.422 0.000 0.238 98 S C 1.478 176.176 174.600 0.163 0.000 1.010 98 S CA 2.855 61.201 58.200 0.243 0.000 0.972 98 S CB -0.594 62.621 63.200 0.024 0.000 0.774 98 S HN -0.354 8.089 8.310 0.262 0.024 0.501 99 D N 3.128 123.603 120.400 0.124 0.000 2.178 99 D HA -0.183 4.489 4.640 0.053 0.000 0.201 99 D C 1.230 177.578 176.300 0.081 0.000 0.980 99 D CA 2.496 56.545 54.000 0.082 0.000 0.842 99 D CB 0.006 40.851 40.800 0.076 0.000 0.948 99 D HN -0.733 7.671 8.370 0.132 0.045 0.472 100 L N -1.679 119.585 121.223 0.069 0.000 2.191 100 L HA -0.296 4.057 4.340 0.021 0.000 0.212 100 L C 2.012 178.728 176.870 -0.257 0.000 1.103 100 L CA 2.308 57.069 54.840 -0.130 0.000 0.769 100 L CB -1.078 40.822 42.059 -0.263 0.000 0.908 100 L HN -0.278 7.901 8.230 0.128 0.127 0.438 101 F N -0.394 119.365 119.950 -0.318 0.000 2.120 101 F HA -0.430 3.520 4.527 -0.962 0.000 0.300 101 F C 1.771 177.397 175.800 -0.289 0.000 1.095 101 F CA 2.709 60.422 58.000 -0.479 0.000 1.249 101 F CB -0.545 38.286 39.000 -0.282 0.000 0.995 101 F HN -0.459 7.783 8.300 0.129 0.135 0.480 102 R N -2.197 118.341 120.500 0.063 0.000 2.070 102 R HA -0.398 3.890 4.340 -0.088 0.000 0.232 102 R C 1.806 178.143 176.300 0.062 0.000 1.138 102 R CA 2.912 59.009 56.100 -0.006 0.000 0.936 102 R CB -0.412 29.879 30.300 -0.015 0.000 0.839 102 R HN -0.792 7.512 8.270 0.070 0.008 0.429 103 M N -3.152 116.526 119.600 0.130 0.000 2.358 103 M HA -0.233 4.296 4.480 0.081 0.000 0.264 103 M C 1.459 177.872 176.300 0.189 0.000 1.064 103 M CA 1.688 57.084 55.300 0.160 0.000 1.093 103 M CB -0.469 32.265 32.600 0.224 0.000 1.401 103 M HN -0.736 7.630 8.290 0.128 0.000 0.440 104 F N -4.174 115.700 119.950 -0.127 0.000 2.179 104 F HA -0.163 4.281 4.527 -0.139 0.000 0.292 104 F C 0.637 176.346 175.800 -0.151 0.000 1.089 104 F CA 2.091 59.973 58.000 -0.197 0.000 1.295 104 F CB 0.487 39.213 39.000 -0.456 0.000 1.041 104 F HN -0.436 7.972 8.300 0.407 0.136 0.487 105 D N -3.271 117.169 120.400 0.068 0.000 2.313 105 D HA 0.049 5.118 4.640 0.046 -0.401 0.247 105 D C -0.529 175.771 176.300 -0.001 0.000 1.094 105 D CA 0.189 54.210 54.000 0.035 0.000 0.925 105 D CB 1.611 42.432 40.800 0.036 0.000 1.188 105 D HN -0.168 8.148 8.370 0.106 0.117 0.430 106 K N 1.413 121.810 120.400 -0.005 0.000 2.424 106 K HA 0.125 4.433 4.320 -0.020 0.000 0.200 106 K C 0.073 176.661 176.600 -0.020 0.000 1.279 106 K CA 0.419 56.697 56.287 -0.016 0.000 0.918 106 K CB 1.963 34.454 32.500 -0.015 0.000 1.287 106 K HN -0.326 8.218 8.250 0.009 -0.288 0.502 107 N N -1.728 116.965 118.700 -0.012 0.000 2.351 107 N HA 0.066 4.793 4.740 -0.022 0.000 0.254 107 N C -0.774 174.726 175.510 -0.016 0.000 1.241 107 N CA -0.751 52.290 53.050 -0.015 0.000 0.883 107 N CB -0.617 37.867 38.487 -0.005 0.000 1.202 107 N HN -0.689 7.929 8.380 -0.000 -0.238 0.512 108 A N -1.542 121.261 122.820 -0.028 0.000 2.610 108 A HA -0.327 4.152 4.320 -0.069 -0.200 0.299 108 A C -0.279 177.314 177.584 0.015 0.000 1.487 108 A CA 1.036 53.051 52.037 -0.038 0.000 0.743 108 A CB -2.364 16.598 19.000 -0.064 0.000 1.070 108 A HN -0.082 8.131 8.150 -0.034 -0.083 0.439 109 D N -3.207 117.226 120.400 0.054 0.000 2.349 109 D HA -0.009 4.662 4.640 0.052 0.000 0.214 109 D C 0.350 176.727 176.300 0.129 0.000 1.063 109 D CA -1.077 52.967 54.000 0.073 0.000 0.847 109 D CB 0.810 41.647 40.800 0.062 0.000 0.933 109 D HN -0.381 8.323 8.370 0.061 -0.297 0.513 110 G N -2.381 106.543 108.800 0.206 0.000 3.330 110 G HA2 -0.242 3.929 3.960 0.351 0.000 0.197 110 G HA3 -0.242 3.871 3.960 0.255 0.000 0.197 110 G C -1.853 173.398 174.900 0.585 0.000 1.284 110 G CA 0.051 45.352 45.100 0.335 0.000 0.921 110 G HN -0.409 8.133 8.290 0.190 -0.138 0.466 111 Y N 0.294 120.745 120.300 0.252 0.000 2.747 111 Y HA 0.067 4.890 4.550 0.455 0.000 0.112 111 Y C -2.737 173.240 175.900 0.128 0.000 0.976 111 Y CA 2.156 60.380 58.100 0.208 0.000 1.856 111 Y CB 3.239 41.670 38.460 -0.048 0.000 1.206 111 Y HN -0.399 8.258 8.280 0.309 -0.191 0.203 112 I N -3.353 117.389 120.570 0.287 0.000 2.841 112 I HA 0.365 4.810 4.170 0.080 -0.227 0.298 112 I C -2.246 173.913 176.117 0.071 0.000 1.304 112 I CA -1.383 59.993 61.300 0.127 0.000 1.019 112 I CB 4.090 42.158 38.000 0.113 0.000 1.282 112 I HN -0.689 7.711 8.210 0.317 0.000 0.432 113 D N 1.429 121.848 120.400 0.031 0.000 2.846 113 D HA 0.313 4.962 4.640 0.014 0.000 0.273 113 D C 0.839 177.137 176.300 -0.003 0.000 1.145 113 D CA -1.428 52.580 54.000 0.015 0.000 1.091 113 D CB 1.775 42.587 40.800 0.020 0.000 1.364 113 D HN -0.279 8.102 8.370 0.018 0.000 0.613 114 L N -2.941 118.279 121.223 -0.004 0.000 2.201 114 L HA -0.215 4.118 4.340 -0.011 0.000 0.212 114 L C 1.330 178.193 176.870 -0.011 0.000 1.105 114 L CA 3.080 57.915 54.840 -0.008 0.000 0.775 114 L CB 0.036 42.092 42.059 -0.005 0.000 0.913 114 L HN 0.499 8.729 8.230 0.000 0.000 0.440 115 E N -3.134 117.061 120.200 -0.010 0.000 2.216 115 E HA -0.074 4.268 4.350 -0.014 0.000 0.192 115 E C 1.165 177.752 176.600 -0.022 0.000 0.973 115 E CA 1.517 57.910 56.400 -0.013 0.000 0.851 115 E CB 0.792 30.487 29.700 -0.008 0.000 0.804 115 E HN 0.066 8.718 8.360 -0.005 -0.295 0.477 116 E N -0.716 119.471 120.200 -0.021 0.000 2.112 116 E HA -0.158 4.171 4.350 -0.036 0.000 0.190 116 E C 2.579 179.137 176.600 -0.071 0.000 0.979 116 E CA 2.087 58.465 56.400 -0.036 0.000 0.814 116 E CB 0.408 30.099 29.700 -0.015 0.000 0.762 116 E HN -0.325 8.367 8.360 -0.012 -0.339 0.460 117 L N -0.093 121.091 121.223 -0.066 0.000 2.187 117 L HA -0.297 3.947 4.340 -0.160 0.000 0.213 117 L C 0.965 177.779 176.870 -0.093 0.000 1.100 117 L CA 3.067 57.847 54.840 -0.099 0.000 0.765 117 L CB -0.062 41.963 42.059 -0.056 0.000 0.904 117 L HN -0.094 8.112 8.230 -0.040 0.000 0.437 118 K N -2.278 118.084 120.400 -0.062 0.000 2.211 118 K HA -0.360 3.936 4.320 -0.040 0.000 0.204 118 K C 1.924 178.486 176.600 -0.063 0.000 1.047 118 K CA 2.843 59.100 56.287 -0.049 0.000 0.935 118 K CB -0.690 31.790 32.500 -0.033 0.000 0.728 118 K HN -0.273 7.911 8.250 -0.051 0.035 0.452 119 I N -0.735 119.785 120.570 -0.084 0.000 2.333 119 I HA -0.401 3.732 4.170 -0.062 0.000 0.246 119 I C 1.298 177.338 176.117 -0.129 0.000 1.106 119 I CA 3.524 64.771 61.300 -0.089 0.000 1.411 119 I CB 0.068 38.016 38.000 -0.086 0.000 1.082 119 I HN -0.237 7.779 8.210 -0.089 0.141 0.420 120 M N 1.112 120.579 119.600 -0.221 0.000 2.279 120 M HA -0.322 3.965 4.480 -0.322 0.000 0.264 120 M C 1.841 178.046 176.300 -0.158 0.000 1.062 120 M CA 3.659 58.766 55.300 -0.322 0.000 1.099 120 M CB 0.072 32.294 32.600 -0.630 0.000 1.394 120 M HN -0.773 7.378 8.290 -0.232 0.000 0.426 121 L N -2.363 118.798 121.223 -0.103 0.000 2.131 121 L HA -0.216 4.111 4.340 -0.021 0.000 0.206 121 L C 2.078 178.932 176.870 -0.026 0.000 1.087 121 L CA 2.022 56.837 54.840 -0.041 0.000 0.767 121 L CB -0.111 41.931 42.059 -0.027 0.000 0.917 121 L HN -0.513 7.624 8.230 -0.114 0.024 0.441 122 Q N -2.869 116.910 119.800 -0.035 0.000 2.167 122 Q HA -0.331 4.002 4.340 -0.012 0.000 0.202 122 Q C 1.867 177.860 176.000 -0.013 0.000 0.970 122 Q CA 2.112 57.903 55.803 -0.020 0.000 0.855 122 Q CB -0.149 28.575 28.738 -0.024 0.000 0.911 122 Q HN -0.741 7.418 8.270 -0.050 0.081 0.438 123 A N -2.797 120.012 122.820 -0.019 0.000 1.969 123 A HA -0.096 4.227 4.320 0.004 0.000 0.218 123 A C -0.101 177.492 177.584 0.016 0.000 1.169 123 A CA 1.405 53.443 52.037 0.001 0.000 0.635 123 A CB 0.228 19.227 19.000 -0.001 0.000 0.810 123 A HN -0.622 7.485 8.150 -0.038 0.020 0.445 124 T N -3.821 110.742 114.554 0.016 0.000 2.832 124 T HA -0.016 4.357 4.350 0.038 0.000 0.296 124 T C 0.939 175.651 174.700 0.020 0.000 0.968 124 T CA -0.848 61.269 62.100 0.028 0.000 1.107 124 T CB 1.084 69.974 68.868 0.036 0.000 0.916 124 T HN -0.984 7.143 8.240 0.003 0.116 0.517 125 G N 2.768 111.581 108.800 0.021 0.000 2.471 125 G HA2 -0.215 3.753 3.960 0.013 0.000 0.219 125 G HA3 -0.215 3.755 3.960 0.016 0.000 0.219 125 G C -0.103 174.805 174.900 0.015 0.000 1.125 125 G CA 0.239 45.348 45.100 0.016 0.000 0.775 125 G HN 0.383 8.689 8.290 0.026 0.000 0.548 126 E N -0.218 119.993 120.200 0.018 0.000 2.481 126 E HA -0.115 4.244 4.350 0.014 0.000 0.263 126 E C -0.752 175.856 176.600 0.014 0.000 0.992 126 E CA 0.234 56.644 56.400 0.016 0.000 0.938 126 E CB 0.523 30.235 29.700 0.021 0.000 0.933 126 E HN -0.383 7.950 8.360 0.022 0.040 0.453 127 T N 2.961 117.522 114.554 0.012 0.000 2.799 127 T HA -0.118 4.237 4.350 0.008 0.000 0.296 127 T C -0.323 174.385 174.700 0.012 0.000 0.947 127 T CA 1.147 63.252 62.100 0.010 0.000 1.141 127 T CB -0.057 68.816 68.868 0.009 0.000 0.891 127 T HN 0.122 8.369 8.240 0.011 0.000 0.533 128 I N 2.235 122.811 120.570 0.010 0.000 2.493 128 I HA 0.431 4.611 4.170 0.016 0.000 0.298 128 I C -0.810 175.313 176.117 0.009 0.000 0.998 128 I CA -1.337 59.970 61.300 0.012 0.000 1.137 128 I CB 2.179 40.185 38.000 0.009 0.000 1.310 128 I HN 0.113 8.328 8.210 0.008 0.000 0.445 129 T N 2.213 116.773 114.554 0.011 0.000 2.676 129 T HA 0.318 4.671 4.350 0.006 0.000 0.269 129 T C 0.141 174.846 174.700 0.008 0.000 0.952 129 T CA -1.975 60.130 62.100 0.008 0.000 1.040 129 T CB 2.382 71.256 68.868 0.009 0.000 1.352 129 T HN -0.132 8.289 8.240 0.014 -0.172 0.554 130 E N -0.765 119.439 120.200 0.007 0.000 2.216 130 E HA -0.132 4.221 4.350 0.005 0.000 0.192 130 E C 1.740 178.346 176.600 0.010 0.000 0.988 130 E CA 2.975 59.379 56.400 0.006 0.000 0.834 130 E CB -0.070 29.632 29.700 0.004 0.000 0.772 130 E HN 0.420 8.784 8.360 0.006 0.000 0.479 131 D N -1.985 118.422 120.400 0.012 0.000 2.269 131 D HA -0.149 4.499 4.640 0.013 0.000 0.208 131 D C 1.544 177.857 176.300 0.022 0.000 0.963 131 D CA 2.622 56.631 54.000 0.015 0.000 0.864 131 D CB 0.165 40.973 40.800 0.014 0.000 0.936 131 D HN -0.130 8.246 8.370 0.010 0.000 0.505 132 D N -1.662 118.752 120.400 0.023 0.000 2.234 132 D HA -0.091 4.573 4.640 0.042 0.000 0.205 132 D C 1.675 177.999 176.300 0.039 0.000 0.962 132 D CA 3.066 57.087 54.000 0.035 0.000 0.855 132 D CB 0.385 41.204 40.800 0.032 0.000 0.951 132 D HN -0.607 7.743 8.370 0.019 0.032 0.500 133 I N 0.104 120.689 120.570 0.025 0.000 2.277 133 I HA -0.351 3.833 4.170 0.022 0.000 0.243 133 I C 1.553 177.680 176.117 0.016 0.000 1.094 133 I CA 3.450 64.760 61.300 0.018 0.000 1.393 133 I CB 0.111 38.114 38.000 0.005 0.000 1.078 133 I HN -1.000 7.092 8.210 0.019 0.129 0.417 134 E N -1.693 118.515 120.200 0.014 0.000 2.204 134 E HA -0.338 4.015 4.350 0.004 0.000 0.195 134 E C 2.802 179.412 176.600 0.017 0.000 0.990 134 E CA 3.127 59.533 56.400 0.010 0.000 0.821 134 E CB -0.592 29.114 29.700 0.010 0.000 0.750 134 E HN -0.614 7.754 8.360 0.014 0.000 0.477 135 E N -1.531 118.687 120.200 0.031 0.000 2.230 135 E HA -0.158 4.215 4.350 0.037 0.000 0.192 135 E C 2.008 178.648 176.600 0.066 0.000 0.987 135 E CA 1.913 58.340 56.400 0.047 0.000 0.841 135 E CB 0.019 29.752 29.700 0.055 0.000 0.783 135 E HN -0.729 7.622 8.360 0.032 0.028 0.481 136 L N 0.074 121.336 121.223 0.066 0.000 1.994 136 L HA -0.318 4.137 4.340 0.193 0.000 0.208 136 L C 2.018 178.855 176.870 -0.054 0.000 1.071 136 L CA 3.228 58.111 54.840 0.071 0.000 0.745 136 L CB -0.378 41.715 42.059 0.057 0.000 0.892 136 L HN -0.711 7.407 8.230 0.053 0.144 0.431 137 M N -5.517 114.053 119.600 -0.050 0.000 2.394 137 M HA -0.302 4.098 4.480 -0.133 0.000 0.264 137 M C 2.667 178.931 176.300 -0.060 0.000 1.073 137 M CA 1.479 56.731 55.300 -0.080 0.000 1.111 137 M CB -1.152 31.421 32.600 -0.045 0.000 1.401 137 M HN -0.703 7.575 8.290 -0.020 0.000 0.448 138 K N 0.546 120.933 120.400 -0.021 0.000 1.965 138 K HA -0.354 3.961 4.320 -0.008 0.000 0.220 138 K C 1.067 177.665 176.600 -0.003 0.000 1.046 138 K CA 3.426 59.711 56.287 -0.003 0.000 0.974 138 K CB -0.086 32.426 32.500 0.019 0.000 0.738 138 K HN -0.619 7.482 8.250 -0.006 0.146 0.444 139 D N -4.652 115.769 120.400 0.034 0.000 2.249 139 D HA -0.091 4.571 4.640 0.037 0.000 0.205 139 D C 1.355 177.675 176.300 0.034 0.000 0.962 139 D CA 1.284 55.322 54.000 0.063 0.000 0.860 139 D CB 0.343 41.220 40.800 0.127 0.000 0.955 139 D HN -0.740 7.666 8.370 0.059 0.000 0.505 140 G N -1.284 107.458 108.800 -0.097 0.000 2.448 140 G HA2 -0.275 3.219 3.960 -0.777 0.000 0.219 140 G HA3 -0.275 3.169 3.960 -1.088 -0.137 0.219 140 G C -0.591 174.072 174.900 -0.396 0.000 1.127 140 G CA 0.486 45.196 45.100 -0.649 0.000 0.766 140 G HN -0.543 7.721 8.290 -0.044 0.000 0.552 141 D N -0.380 119.894 120.400 -0.211 0.000 2.177 141 D HA 0.160 4.960 4.640 -0.180 -0.268 0.247 141 D C -0.599 175.647 176.300 -0.090 0.000 1.063 141 D CA -0.896 53.015 54.000 -0.148 0.000 0.867 141 D CB 1.782 42.519 40.800 -0.105 0.000 1.168 141 D HN -0.773 7.473 8.370 -0.157 0.030 0.445 142 K N 3.090 123.441 120.400 -0.081 0.000 2.365 142 K HA 0.076 4.372 4.320 -0.039 0.000 0.195 142 K C 0.943 177.520 176.600 -0.038 0.000 1.079 142 K CA 0.936 57.192 56.287 -0.051 0.000 0.979 142 K CB 0.745 33.212 32.500 -0.055 0.000 0.929 142 K HN 0.297 8.800 8.250 -0.099 -0.312 0.523 143 N N -2.431 116.244 118.700 -0.040 0.000 2.356 143 N HA 0.099 4.827 4.740 -0.019 0.000 0.178 143 N C -1.018 174.480 175.510 -0.021 0.000 1.075 143 N CA 0.565 53.600 53.050 -0.025 0.000 0.889 143 N CB 0.574 39.049 38.487 -0.020 0.000 0.999 143 N HN -0.507 8.136 8.380 -0.054 -0.295 0.464 144 N N -2.443 116.240 118.700 -0.029 0.000 2.725 144 N HA -0.305 4.539 4.740 -0.029 -0.122 0.249 144 N C -0.648 174.854 175.510 -0.013 0.000 1.103 144 N CA 1.163 54.199 53.050 -0.022 0.000 0.707 144 N CB -0.910 37.567 38.487 -0.017 0.000 1.043 144 N HN -0.033 8.659 8.380 -0.041 -0.336 0.553 145 D N -3.902 116.492 120.400 -0.010 0.000 2.363 145 D HA -0.099 4.541 4.640 0.001 0.000 0.220 145 D C 0.665 176.967 176.300 0.004 0.000 0.994 145 D CA 0.511 54.511 54.000 0.000 0.000 0.890 145 D CB 0.232 41.036 40.800 0.006 0.000 0.906 145 D HN -0.137 8.205 8.370 -0.016 0.019 0.530 146 G N 0.613 109.412 108.800 -0.001 0.000 2.428 146 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.199 146 G HA3 -0.278 3.687 3.960 0.008 0.000 0.199 146 G C -1.842 173.061 174.900 0.004 0.000 1.005 146 G CA -0.162 44.940 45.100 0.002 0.000 0.671 146 G HN -0.029 8.191 8.290 -0.009 0.064 0.485 147 R N -1.918 118.588 120.500 0.009 0.000 3.080 147 R HA 0.937 5.373 4.340 0.013 -0.089 0.248 147 R C -2.412 173.886 176.300 -0.004 0.000 1.324 147 R CA -1.570 54.543 56.100 0.021 0.000 1.036 147 R CB 2.872 33.208 30.300 0.061 0.000 1.360 147 R HN -0.714 7.717 8.270 0.009 -0.155 0.479 148 I N -2.556 118.023 120.570 0.014 0.000 3.436 148 I HA 0.527 4.842 4.170 -0.134 -0.225 0.296 148 I C -0.854 175.208 176.117 -0.092 0.000 1.143 148 I CA -3.131 58.108 61.300 -0.101 0.000 1.009 148 I CB 3.578 41.483 38.000 -0.157 0.000 1.301 148 I HN -0.192 8.069 8.210 0.085 0.000 0.503 149 D N -3.926 116.223 120.400 -0.419 0.000 2.639 149 D HA 0.164 5.004 4.640 0.052 -0.168 0.271 149 D C -0.304 175.481 176.300 -0.859 0.000 1.254 149 D CA -0.863 52.922 54.000 -0.358 0.000 0.810 149 D CB 1.994 42.783 40.800 -0.017 0.000 1.351 149 D HN -0.666 7.498 8.370 -0.505 -0.096 0.427 150 Y N 0.462 120.410 120.300 -0.586 0.000 2.139 150 Y HA -0.475 3.834 4.550 -0.402 0.000 0.282 150 Y C 0.665 176.440 175.900 -0.208 0.000 1.179 150 Y CA 4.119 62.019 58.100 -0.334 0.000 1.161 150 Y CB 0.150 38.655 38.460 0.075 0.000 0.970 150 Y HN 0.756 9.091 8.280 0.092 0.000 0.511 151 D N -2.763 117.541 120.400 -0.160 0.000 2.178 151 D HA -0.322 4.182 4.640 -0.228 0.000 0.201 151 D C 2.405 178.560 176.300 -0.241 0.000 0.980 151 D CA 3.512 57.399 54.000 -0.190 0.000 0.842 151 D CB -0.515 40.249 40.800 -0.059 0.000 0.948 151 D HN -0.174 8.235 8.370 0.005 -0.036 0.472 152 E N -0.305 119.728 120.200 -0.277 0.000 2.042 152 E HA -0.148 4.101 4.350 -0.169 0.000 0.189 152 E C 2.224 178.698 176.600 -0.210 0.000 0.974 152 E CA 2.327 58.585 56.400 -0.236 0.000 0.806 152 E CB 0.328 29.865 29.700 -0.271 0.000 0.769 152 E HN -0.202 8.087 8.360 -0.323 -0.123 0.451 153 F N 1.593 121.229 119.950 -0.523 0.000 2.307 153 F HA -0.308 4.165 4.527 -0.090 0.000 0.301 153 F C 1.257 176.927 175.800 -0.217 0.000 1.076 153 F CA 2.321 60.128 58.000 -0.322 0.000 1.383 153 F CB 0.066 38.745 39.000 -0.536 0.000 1.055 153 F HN -0.122 7.880 8.300 -0.497 0.000 0.526 154 L N -2.138 118.846 121.223 -0.399 0.000 1.989 154 L HA -0.471 3.577 4.340 -0.486 0.000 0.211 154 L C 2.090 178.770 176.870 -0.317 0.000 1.071 154 L CA 3.354 57.933 54.840 -0.435 0.000 0.749 154 L CB -0.540 41.260 42.059 -0.432 0.000 0.890 154 L HN -0.409 7.535 8.230 -0.396 0.049 0.431 155 E N -1.743 118.332 120.200 -0.209 0.000 2.158 155 E HA -0.185 4.077 4.350 -0.147 0.000 0.191 155 E C 2.437 178.976 176.600 -0.102 0.000 0.982 155 E CA 2.270 58.591 56.400 -0.132 0.000 0.823 155 E CB 0.071 29.728 29.700 -0.071 0.000 0.766 155 E HN -0.646 7.598 8.360 -0.192 0.000 0.468 156 F N 1.387 121.171 119.950 -0.276 0.000 2.333 156 F HA -0.273 4.177 4.527 -0.128 0.000 0.300 156 F C 0.459 176.056 175.800 -0.337 0.000 1.083 156 F CA 2.675 60.541 58.000 -0.224 0.000 1.395 156 F CB 0.342 39.277 39.000 -0.108 0.000 1.056 156 F HN -0.527 7.717 8.300 0.022 0.070 0.529 157 M N -3.977 115.330 119.600 -0.488 0.000 2.493 157 M HA 0.012 4.228 4.480 -0.440 0.000 0.244 157 M C -0.107 176.013 176.300 -0.300 0.000 1.182 157 M CA -1.082 53.917 55.300 -0.503 0.000 0.981 157 M CB -0.808 31.336 32.600 -0.760 0.000 1.551 157 M HN -0.637 7.317 8.290 -0.487 0.044 0.476 158 K N -0.369 119.882 120.400 -0.248 0.000 2.589 158 K HA -0.042 4.187 4.320 -0.152 0.000 0.204 158 K C 0.498 177.010 176.600 -0.147 0.000 1.029 158 K CA 0.435 56.621 56.287 -0.169 0.000 1.177 158 K CB -0.274 32.142 32.500 -0.140 0.000 0.902 158 K HN -0.128 7.786 8.250 -0.261 0.180 0.501 159 G N -3.614 105.086 108.800 -0.167 0.000 2.143 159 G HA2 -0.311 3.580 3.960 -0.114 0.000 0.175 159 G HA3 -0.311 3.586 3.960 -0.105 0.000 0.175 159 G C 0.120 174.924 174.900 -0.159 0.000 1.004 159 G CA -0.082 44.939 45.100 -0.132 0.000 0.671 159 G HN -0.047 8.015 8.290 -0.204 0.106 0.512 160 V N -0.085 119.683 119.914 -0.244 0.000 2.233 160 V HA -0.362 3.629 4.120 -0.215 0.000 0.247 160 V C 0.887 176.845 176.094 -0.228 0.000 1.050 160 V CA 2.362 64.488 62.300 -0.290 0.000 1.010 160 V CB 0.413 31.888 31.823 -0.580 0.000 0.637 160 V HN -0.148 7.870 8.190 -0.288 0.000 0.444 161 E N 0.000 120.060 120.200 -0.233 0.000 2.725 161 E HA 0.000 4.287 4.350 -0.106 0.000 0.291 161 E CA 0.000 56.325 56.400 -0.124 0.000 0.976 161 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 161 E HN 0.000 8.182 8.360 -0.296 0.000 0.440