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 2qnl_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXHTQEALFV RLALDAWNTQ SSRTDKLIQS LSNEALAVET APGRNSGTYL DATA SEQUENCE LGHLTAVHDA XLPLLELGDT LYPQLAPVFI QNPDKSGLEK PEINDLRLYW DATA SEQUENCE SLVQERLANQ FNQLQPADWF NKHAAISRED FLKEPHRNKL SVLINRTNHX DATA SEQUENCE AYHLGQLAYL KK 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 0 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 0 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 0 G C 0.000 174.884 174.900 -0.027 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 T N 1.568 116.124 114.554 0.003 0.000 2.746 3 T HA -0.160 4.181 4.350 -0.015 0.000 0.267 3 T C 1.818 176.388 174.700 -0.216 0.000 1.039 3 T CA 2.063 64.122 62.100 -0.068 0.000 1.142 3 T CB -0.158 68.709 68.868 -0.002 0.000 0.866 3 T HN 0.277 8.517 8.240 -0.000 0.000 0.444 4 Q N 1.014 120.638 119.800 -0.292 0.000 2.119 4 Q HA -0.092 4.239 4.340 -0.015 0.000 0.201 4 Q C 2.197 177.510 176.000 -1.146 0.000 0.972 4 Q CA 1.594 57.062 55.803 -0.558 0.000 0.847 4 Q CB -0.127 28.338 28.738 -0.455 0.000 0.903 4 Q HN 0.630 8.900 8.270 -0.000 0.000 0.433 5 E N -0.809 118.897 120.200 -0.824 0.000 2.077 5 E HA -0.231 4.110 4.350 -0.015 0.000 0.193 5 E C 1.748 178.175 176.600 -0.289 0.000 0.989 5 E CA 1.076 57.090 56.400 -0.643 0.000 0.800 5 E CB -0.218 29.268 29.700 -0.357 0.000 0.746 5 E HN 0.487 8.847 8.360 -0.000 0.000 0.452 6 A N 0.862 123.517 122.820 -0.276 0.000 1.933 6 A HA -0.145 4.166 4.320 -0.015 0.000 0.218 6 A C 2.175 179.706 177.584 -0.087 0.000 1.175 6 A CA 1.044 52.996 52.037 -0.142 0.000 0.628 6 A CB -0.579 18.325 19.000 -0.160 0.000 0.814 6 A HN 0.306 8.456 8.150 -0.000 0.000 0.444 7 L N -1.435 119.704 121.223 -0.140 0.000 2.141 7 L HA -0.140 4.191 4.340 -0.015 0.000 0.209 7 L C 2.419 179.357 176.870 0.114 0.000 1.094 7 L CA 0.759 55.581 54.840 -0.031 0.000 0.763 7 L CB -0.521 41.515 42.059 -0.038 0.000 0.908 7 L HN 0.321 8.551 8.230 -0.000 0.000 0.437 8 F N -0.241 119.717 119.950 0.013 0.000 2.046 8 F HA -0.211 4.307 4.527 -0.015 0.000 0.297 8 F C 2.536 178.319 175.800 -0.028 0.000 1.123 8 F CA 1.048 59.072 58.000 0.039 0.000 1.199 8 F CB -1.473 37.624 39.000 0.162 0.000 0.972 8 F HN -0.198 8.102 8.300 -0.000 0.000 0.474 9 V N 0.327 120.327 119.914 0.144 0.000 2.332 9 V HA -0.302 3.809 4.120 -0.015 0.000 0.248 9 V C 2.564 178.560 176.094 -0.164 0.000 1.055 9 V CA 2.120 64.326 62.300 -0.157 0.000 1.038 9 V CB -0.735 30.990 31.823 -0.163 0.000 0.651 9 V HN 0.172 8.362 8.190 -0.000 0.000 0.450 10 R N 0.375 120.846 120.500 -0.049 0.000 2.091 10 R HA -0.121 4.210 4.340 -0.015 0.000 0.238 10 R C 2.064 178.350 176.300 -0.022 0.000 1.136 10 R CA 1.787 57.870 56.100 -0.027 0.000 0.959 10 R CB -0.875 29.427 30.300 0.003 0.000 0.856 10 R HN 0.482 8.752 8.270 -0.000 0.000 0.437 11 L N -0.410 120.813 121.223 0.001 0.000 2.017 11 L HA -0.125 4.206 4.340 -0.015 0.000 0.208 11 L C 2.424 179.273 176.870 -0.035 0.000 1.073 11 L CA 1.550 56.391 54.840 0.002 0.000 0.745 11 L CB -0.654 41.422 42.059 0.029 0.000 0.894 11 L HN 0.386 8.616 8.230 -0.000 0.000 0.432 12 A N -0.294 122.466 122.820 -0.100 0.000 1.898 12 A HA -0.140 4.171 4.320 -0.015 0.000 0.216 12 A C 2.208 179.700 177.584 -0.155 0.000 1.181 12 A CA 1.181 53.121 52.037 -0.161 0.000 0.620 12 A CB -0.577 18.236 19.000 -0.313 0.000 0.819 12 A HN 0.348 8.498 8.150 -0.000 0.000 0.442 13 L N -0.590 120.507 121.223 -0.211 0.000 2.093 13 L HA -0.161 4.170 4.340 -0.015 0.000 0.208 13 L C 2.016 178.931 176.870 0.075 0.000 1.085 13 L CA 1.230 56.006 54.840 -0.108 0.000 0.755 13 L CB -0.522 41.448 42.059 -0.149 0.000 0.904 13 L HN 0.300 8.530 8.230 -0.000 0.000 0.435 14 D N 0.149 120.571 120.400 0.036 0.000 2.123 14 D HA -0.174 4.457 4.640 -0.015 0.000 0.196 14 D C 2.192 178.536 176.300 0.073 0.000 0.992 14 D CA 1.496 55.532 54.000 0.060 0.000 0.833 14 D CB 0.009 40.830 40.800 0.035 0.000 0.954 14 D HN 0.317 8.687 8.370 -0.000 0.000 0.455 15 A N 0.841 123.700 122.820 0.066 0.000 1.898 15 A HA -0.164 4.147 4.320 -0.015 0.000 0.216 15 A C 2.159 179.809 177.584 0.110 0.000 1.181 15 A CA 1.193 53.271 52.037 0.069 0.000 0.620 15 A CB -1.167 17.865 19.000 0.053 0.000 0.819 15 A HN 0.480 8.630 8.150 -0.000 0.000 0.442 16 W N 1.364 122.652 121.300 -0.020 0.000 2.335 16 W HA -0.209 4.444 4.660 -0.012 0.000 0.311 16 W C 1.495 178.051 176.519 0.061 0.000 1.213 16 W CA 2.038 59.393 57.345 0.017 0.000 1.274 16 W CB -0.464 28.989 29.460 -0.012 0.000 1.148 16 W HN 0.378 8.558 8.180 -0.000 0.000 0.498 17 N N 0.041 118.833 118.700 0.154 0.000 2.188 17 N HA -0.133 4.598 4.740 -0.015 0.000 0.184 17 N C 1.692 177.191 175.510 -0.019 0.000 1.018 17 N CA 2.358 55.448 53.050 0.067 0.000 0.858 17 N CB -0.908 37.678 38.487 0.164 0.000 0.989 17 N HN 0.094 8.474 8.380 -0.000 0.000 0.426 18 T N 1.687 116.240 114.554 -0.001 0.000 2.737 18 T HA -0.072 4.270 4.350 -0.015 0.000 0.265 18 T C 1.806 176.483 174.700 -0.038 0.000 1.038 18 T CA 0.956 63.052 62.100 -0.007 0.000 1.144 18 T CB -0.037 68.837 68.868 0.009 0.000 0.866 18 T HN 0.201 8.441 8.240 -0.000 0.000 0.434 19 Q N 0.984 120.738 119.800 -0.076 0.000 2.119 19 Q HA 0.032 4.363 4.340 -0.015 0.000 0.201 19 Q C 2.680 178.612 176.000 -0.112 0.000 0.972 19 Q CA 1.021 56.770 55.803 -0.090 0.000 0.847 19 Q CB -0.680 28.004 28.738 -0.091 0.000 0.903 19 Q HN 0.415 8.685 8.270 -0.000 0.000 0.433 20 S N 0.925 116.483 115.700 -0.235 0.000 2.368 20 S HA -0.136 4.325 4.470 -0.015 0.000 0.225 20 S C 2.046 176.660 174.600 0.023 0.000 1.030 20 S CA 1.290 59.394 58.200 -0.159 0.000 0.999 20 S CB -0.247 62.727 63.200 -0.377 0.000 0.844 20 S HN 0.456 8.766 8.310 -0.000 0.000 0.459 21 S N 1.376 117.073 115.700 -0.005 0.000 2.356 21 S HA -0.113 4.348 4.470 -0.015 0.000 0.223 21 S C 1.972 176.594 174.600 0.037 0.000 1.032 21 S CA 1.098 59.317 58.200 0.032 0.000 1.005 21 S CB -0.185 63.026 63.200 0.020 0.000 0.867 21 S HN 0.436 8.746 8.310 -0.000 0.000 0.449 22 R N -0.031 120.477 120.500 0.012 0.000 2.081 22 R HA -0.039 4.292 4.340 -0.015 0.000 0.235 22 R C 2.555 178.853 176.300 -0.004 0.000 1.131 22 R CA 1.931 58.032 56.100 0.001 0.000 0.960 22 R CB -0.915 29.377 30.300 -0.013 0.000 0.856 22 R HN 0.425 8.695 8.270 -0.000 0.000 0.436 23 T N 0.519 115.078 114.554 0.008 0.000 2.708 23 T HA -0.173 4.169 4.350 -0.015 0.000 0.266 23 T C 1.367 176.048 174.700 -0.031 0.000 1.037 23 T CA 1.769 63.848 62.100 -0.035 0.000 1.146 23 T CB -0.378 68.482 68.868 -0.014 0.000 0.865 23 T HN 0.309 8.549 8.240 -0.000 0.000 0.435 24 D N 0.705 121.207 120.400 0.169 0.000 2.123 24 D HA -0.085 4.546 4.640 -0.015 0.000 0.196 24 D C 2.146 178.499 176.300 0.089 0.000 0.992 24 D CA 1.158 55.311 54.000 0.255 0.000 0.833 24 D CB 0.013 41.025 40.800 0.353 0.000 0.954 24 D HN 0.288 8.658 8.370 -0.000 0.000 0.455 25 K N -0.591 119.841 120.400 0.054 0.000 2.097 25 K HA -0.074 4.237 4.320 -0.015 0.000 0.205 25 K C 1.982 178.577 176.600 -0.008 0.000 1.050 25 K CA 0.571 56.873 56.287 0.025 0.000 0.938 25 K CB -0.134 32.379 32.500 0.022 0.000 0.718 25 K HN 0.151 8.401 8.250 -0.000 0.000 0.442 26 L N 1.405 122.609 121.223 -0.032 0.000 2.027 26 L HA -0.149 4.182 4.340 -0.015 0.000 0.206 26 L C 1.888 178.711 176.870 -0.079 0.000 1.074 26 L CA 1.543 56.350 54.840 -0.054 0.000 0.745 26 L CB -0.319 41.698 42.059 -0.070 0.000 0.898 26 L HN 0.090 8.320 8.230 -0.000 0.000 0.433 27 I N -0.296 120.198 120.570 -0.127 0.000 2.163 27 I HA -0.316 3.846 4.170 -0.015 0.000 0.243 27 I C 2.559 178.622 176.117 -0.090 0.000 1.085 27 I CA 1.449 62.650 61.300 -0.165 0.000 1.347 27 I CB -1.291 36.520 38.000 -0.315 0.000 1.044 27 I HN 0.492 8.702 8.210 -0.000 0.000 0.408 28 Q N 0.257 120.031 119.800 -0.044 0.000 2.226 28 Q HA -0.173 4.158 4.340 -0.015 0.000 0.204 28 Q C 2.220 178.209 176.000 -0.020 0.000 0.975 28 Q CA 1.934 57.728 55.803 -0.014 0.000 0.866 28 Q CB -0.159 28.588 28.738 0.016 0.000 0.915 28 Q HN 0.615 8.885 8.270 -0.000 0.000 0.440 29 S N -0.430 115.255 115.700 -0.024 0.000 2.522 29 S HA 0.033 4.494 4.470 -0.015 0.000 0.227 29 S C 0.747 175.333 174.600 -0.024 0.000 0.986 29 S CA -0.022 58.166 58.200 -0.020 0.000 0.929 29 S CB -0.013 63.177 63.200 -0.017 0.000 0.769 29 S HN 0.131 8.441 8.310 -0.000 0.000 0.529 30 L N 2.986 124.188 121.223 -0.036 0.000 2.307 30 L HA 0.452 4.783 4.340 -0.015 0.000 0.282 30 L C 0.695 177.545 176.870 -0.033 0.000 1.051 30 L CA -0.723 54.096 54.840 -0.035 0.000 0.804 30 L CB 1.645 43.676 42.059 -0.047 0.000 1.197 30 L HN 0.266 8.496 8.230 -0.000 0.000 0.431 31 S N 1.300 116.985 115.700 -0.025 0.000 2.589 31 S HA 0.108 4.569 4.470 -0.015 0.000 0.265 31 S C 0.880 175.464 174.600 -0.027 0.000 1.342 31 S CA -0.572 57.614 58.200 -0.023 0.000 1.005 31 S CB 0.731 63.921 63.200 -0.017 0.000 0.909 31 S HN 0.622 8.932 8.310 -0.000 0.000 0.555 32 N N 1.152 119.836 118.700 -0.025 0.000 2.104 32 N HA -0.084 4.647 4.740 -0.015 0.000 0.190 32 N C 1.920 177.420 175.510 -0.017 0.000 1.024 32 N CA 1.399 54.434 53.050 -0.025 0.000 0.853 32 N CB -0.885 37.588 38.487 -0.022 0.000 1.008 32 N HN 0.723 9.103 8.380 -0.000 0.000 0.424 33 E N 0.357 120.549 120.200 -0.013 0.000 2.077 33 E HA -0.056 4.285 4.350 -0.015 0.000 0.193 33 E C 2.068 178.662 176.600 -0.009 0.000 0.989 33 E CA 0.964 57.359 56.400 -0.008 0.000 0.800 33 E CB -0.630 29.065 29.700 -0.008 0.000 0.746 33 E HN 0.594 8.954 8.360 -0.000 0.000 0.452 34 A N 0.154 122.966 122.820 -0.013 0.000 1.930 34 A HA -0.017 4.294 4.320 -0.015 0.000 0.217 34 A C 2.183 179.758 177.584 -0.015 0.000 1.175 34 A CA 1.388 53.417 52.037 -0.013 0.000 0.627 34 A CB -0.446 18.545 19.000 -0.015 0.000 0.815 34 A HN 0.366 8.516 8.150 -0.000 0.000 0.443 35 L N -0.470 120.739 121.223 -0.023 0.000 2.141 35 L HA 0.041 4.372 4.340 -0.015 0.000 0.209 35 L C 2.531 179.394 176.870 -0.011 0.000 1.094 35 L CA 1.763 56.585 54.840 -0.031 0.000 0.763 35 L CB -0.481 41.547 42.059 -0.051 0.000 0.908 35 L HN 0.321 8.551 8.230 -0.000 0.000 0.437 36 A N -1.289 121.530 122.820 -0.001 0.000 2.119 36 A HA 0.089 4.400 4.320 -0.015 0.000 0.217 36 A C 1.074 178.668 177.584 0.016 0.000 1.153 36 A CA 0.362 52.408 52.037 0.014 0.000 0.692 36 A CB -0.710 18.297 19.000 0.013 0.000 0.799 36 A HN 0.137 8.287 8.150 -0.000 0.000 0.458 37 V N 1.463 121.382 119.914 0.009 0.000 2.843 37 V HA -0.007 4.104 4.120 -0.015 0.000 0.305 37 V C 0.527 176.630 176.094 0.015 0.000 1.065 37 V CA -0.370 61.935 62.300 0.009 0.000 1.116 37 V CB 0.539 32.365 31.823 0.005 0.000 0.968 37 V HN 0.546 8.736 8.190 -0.000 0.000 0.487 38 E N 1.947 122.155 120.200 0.013 0.000 2.414 38 E HA 0.008 4.349 4.350 -0.015 0.000 0.263 38 E C 1.218 177.835 176.600 0.029 0.000 1.000 38 E CA 0.569 56.978 56.400 0.016 0.000 0.914 38 E CB 0.627 30.331 29.700 0.007 0.000 0.948 38 E HN 0.934 9.294 8.360 -0.000 0.000 0.444 39 T N 0.176 114.753 114.554 0.038 0.000 2.881 39 T HA 0.035 4.376 4.350 -0.015 0.000 0.270 39 T C 0.606 175.372 174.700 0.111 0.000 1.068 39 T CA 0.650 62.791 62.100 0.069 0.000 1.131 39 T CB 0.166 69.061 68.868 0.045 0.000 0.871 39 T HN 0.486 8.726 8.240 -0.000 0.000 0.479 40 A N 0.754 123.617 122.820 0.071 0.000 2.601 40 A HA 0.658 4.969 4.320 -0.015 0.000 0.291 40 A C -3.238 174.360 177.584 0.025 0.000 1.075 40 A CA -1.929 50.144 52.037 0.060 0.000 0.671 40 A CB 0.582 19.640 19.000 0.097 0.000 1.277 40 A HN 0.027 8.177 8.150 -0.000 0.000 0.417 41 P HA 0.290 4.710 4.420 -0.000 0.000 0.260 41 P C 1.027 178.327 177.300 -0.000 0.000 1.185 41 P CA 2.380 65.481 63.100 0.000 0.000 0.763 41 P CB 0.407 32.104 31.700 -0.006 0.000 0.776 42 G N 2.139 110.935 108.800 -0.007 0.000 2.184 42 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.264 42 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.264 42 G C 0.348 175.237 174.900 -0.019 0.000 0.975 42 G CA -0.279 44.813 45.100 -0.014 0.000 0.642 42 G HN 0.486 8.776 8.290 -0.000 0.000 0.536 43 R N -0.081 120.413 120.500 -0.010 0.000 2.797 43 R HA 0.428 4.759 4.340 -0.015 0.000 0.251 43 R C 0.321 176.606 176.300 -0.024 0.000 1.107 43 R CA -1.203 54.890 56.100 -0.011 0.000 1.084 43 R CB -0.017 30.291 30.300 0.015 0.000 1.205 43 R HN 0.160 8.430 8.270 -0.000 0.000 0.515 44 N N 0.780 119.463 118.700 -0.028 0.000 2.407 44 N HA -0.049 4.682 4.740 -0.015 0.000 0.250 44 N C 0.065 175.590 175.510 0.025 0.000 1.236 44 N CA 0.325 53.354 53.050 -0.034 0.000 0.879 44 N CB 0.443 38.946 38.487 0.027 0.000 1.088 44 N HN 0.521 8.901 8.380 -0.000 0.000 0.450 45 S N -0.055 115.674 115.700 0.047 0.000 2.600 45 S HA 0.263 4.724 4.470 -0.015 0.000 0.265 45 S C 1.576 176.223 174.600 0.078 0.000 1.325 45 S CA -0.258 57.980 58.200 0.063 0.000 1.002 45 S CB 1.026 64.272 63.200 0.076 0.000 0.921 45 S HN 0.576 8.886 8.310 -0.000 0.000 0.554 46 G N 0.898 109.716 108.800 0.030 0.000 2.440 46 G HA2 -0.173 3.778 3.960 -0.015 0.000 0.218 46 G HA3 -0.173 3.778 3.960 -0.015 0.000 0.218 46 G C 1.256 176.142 174.900 -0.023 0.000 1.154 46 G CA 1.254 46.345 45.100 -0.016 0.000 0.767 46 G HN 0.765 9.055 8.290 -0.000 0.000 0.552 47 T N -0.138 114.431 114.554 0.024 0.000 2.684 47 T HA -0.225 4.116 4.350 -0.015 0.000 0.267 47 T C 1.977 176.728 174.700 0.085 0.000 1.036 47 T CA 1.489 63.611 62.100 0.035 0.000 1.148 47 T CB -0.381 68.545 68.868 0.097 0.000 0.863 47 T HN 0.375 8.615 8.240 -0.000 0.000 0.436 48 Y N 1.568 121.926 120.300 0.097 0.000 2.145 48 Y HA -0.049 4.492 4.550 -0.016 0.000 0.286 48 Y C 2.081 178.022 175.900 0.068 0.000 1.145 48 Y CA 1.119 59.351 58.100 0.220 0.000 1.148 48 Y CB -0.439 38.116 38.460 0.159 0.000 0.981 48 Y HN 0.114 8.394 8.280 -0.000 0.000 0.507 49 L N -0.768 120.483 121.223 0.046 0.000 2.083 49 L HA -0.212 4.120 4.340 -0.015 0.000 0.209 49 L C 2.389 179.107 176.870 -0.254 0.000 1.083 49 L CA 0.986 55.751 54.840 -0.125 0.000 0.752 49 L CB -0.721 41.276 42.059 -0.103 0.000 0.899 49 L HN 0.330 8.560 8.230 -0.000 0.000 0.433 50 L N 0.403 121.446 121.223 -0.299 0.000 2.012 50 L HA -0.117 4.214 4.340 -0.015 0.000 0.210 50 L C 2.370 178.957 176.870 -0.471 0.000 1.073 50 L CA 2.305 56.893 54.840 -0.420 0.000 0.748 50 L CB -1.177 40.655 42.059 -0.379 0.000 0.891 50 L HN 0.135 8.365 8.230 -0.000 0.000 0.431 51 G N -2.158 106.190 108.800 -0.753 0.000 2.418 51 G HA2 -0.369 3.582 3.960 -0.015 0.000 0.217 51 G HA3 -0.369 3.582 3.960 -0.015 0.000 0.217 51 G C 1.539 175.983 174.900 -0.760 0.000 1.158 51 G CA 1.025 45.284 45.100 -1.400 0.000 0.771 51 G HN 0.637 8.927 8.290 -0.000 0.000 0.545 52 H N 0.548 119.261 119.070 -0.596 0.000 2.290 52 H HA 0.048 4.596 4.556 -0.015 0.000 0.298 52 H C 2.540 177.779 175.328 -0.148 0.000 1.087 52 H CA 1.653 57.522 56.048 -0.298 0.000 1.291 52 H CB -0.349 29.187 29.762 -0.377 0.000 1.369 52 H HN 0.255 8.535 8.280 -0.000 0.000 0.492 53 L N -0.535 120.542 121.223 -0.244 0.000 2.042 53 L HA -0.199 4.132 4.340 -0.015 0.000 0.210 53 L C 2.540 179.240 176.870 -0.283 0.000 1.076 53 L CA 1.787 56.461 54.840 -0.276 0.000 0.749 53 L CB -0.601 41.298 42.059 -0.267 0.000 0.893 53 L HN 0.395 8.625 8.230 -0.000 0.000 0.432 54 T N -0.238 114.271 114.554 -0.076 0.000 2.708 54 T HA -0.181 4.160 4.350 -0.015 0.000 0.266 54 T C 1.999 176.727 174.700 0.047 0.000 1.037 54 T CA 1.392 63.552 62.100 0.099 0.000 1.146 54 T CB -0.261 68.678 68.868 0.118 0.000 0.865 54 T HN 0.456 8.696 8.240 -0.000 0.000 0.435 55 A N 0.864 123.665 122.820 -0.030 0.000 1.902 55 A HA -0.044 4.267 4.320 -0.015 0.000 0.217 55 A C 2.590 180.176 177.584 0.004 0.000 1.181 55 A CA 1.336 53.383 52.037 0.017 0.000 0.623 55 A CB -1.011 18.016 19.000 0.044 0.000 0.818 55 A HN 0.351 8.501 8.150 -0.000 0.000 0.443 56 V N -0.303 119.563 119.914 -0.080 0.000 2.343 56 V HA -0.286 3.825 4.120 -0.015 0.000 0.247 56 V C 2.288 178.503 176.094 0.202 0.000 1.051 56 V CA 2.231 64.513 62.300 -0.030 0.000 1.036 56 V CB -1.125 30.600 31.823 -0.164 0.000 0.654 56 V HN 0.730 8.920 8.190 -0.000 0.000 0.451 57 H N -1.031 118.111 119.070 0.120 0.000 2.389 57 H HA -0.166 4.381 4.556 -0.014 0.000 0.299 57 H C 2.255 177.630 175.328 0.077 0.000 1.081 57 H CA 1.193 57.352 56.048 0.185 0.000 1.345 57 H CB 0.093 30.024 29.762 0.281 0.000 1.393 57 H HN 0.381 8.661 8.280 -0.000 0.000 0.520 58 D N 1.208 121.717 120.400 0.183 0.000 2.123 58 D HA -0.056 4.575 4.640 -0.015 0.000 0.196 58 D C 1.163 177.479 176.300 0.027 0.000 0.992 58 D CA 0.794 54.837 54.000 0.072 0.000 0.833 58 D CB -0.216 40.627 40.800 0.072 0.000 0.954 58 D HN 0.323 8.693 8.370 -0.000 0.000 0.455 62 P HA -0.110 4.310 4.420 -0.000 0.000 0.219 62 P C 1.725 178.996 177.300 -0.049 0.000 1.150 62 P CA 1.033 64.099 63.100 -0.056 0.000 0.814 62 P CB 0.335 32.007 31.700 -0.047 0.000 0.787 63 L N -0.345 120.851 121.223 -0.045 0.000 2.131 63 L HA -0.070 4.262 4.340 -0.015 0.000 0.210 63 L C 2.039 178.887 176.870 -0.036 0.000 1.092 63 L CA 1.763 56.578 54.840 -0.040 0.000 0.759 63 L CB -1.252 40.764 42.059 -0.071 0.000 0.903 63 L HN -0.143 8.087 8.230 -0.000 0.000 0.435 64 L N -0.492 120.693 121.223 -0.063 0.000 2.628 64 L HA 0.143 4.474 4.340 -0.015 0.000 0.229 64 L C 0.358 177.143 176.870 -0.142 0.000 1.137 64 L CA -0.077 54.699 54.840 -0.107 0.000 0.909 64 L CB -0.267 41.718 42.059 -0.124 0.000 1.137 64 L HN 0.203 8.433 8.230 -0.000 0.000 0.470 65 E N 0.156 120.292 120.200 -0.105 0.000 2.513 65 E HA -0.229 4.112 4.350 -0.015 0.000 0.257 65 E C 0.502 177.031 176.600 -0.118 0.000 1.098 65 E CA 0.585 56.920 56.400 -0.108 0.000 0.752 65 E CB -1.855 27.774 29.700 -0.118 0.000 1.324 65 E HN 0.536 8.896 8.360 -0.000 0.000 0.403 66 L N -0.950 120.205 121.223 -0.113 0.000 2.728 66 L HA 0.371 4.702 4.340 -0.015 0.000 0.238 66 L C 1.120 177.928 176.870 -0.104 0.000 1.143 66 L CA 0.379 55.150 54.840 -0.116 0.000 0.937 66 L CB 0.603 42.591 42.059 -0.118 0.000 1.225 66 L HN 0.364 8.594 8.230 -0.000 0.000 0.507 67 G N -0.608 108.136 108.800 -0.093 0.000 2.354 67 G HA2 -0.102 3.849 3.960 -0.015 0.000 0.582 67 G HA3 -0.102 3.849 3.960 -0.015 0.000 0.582 67 G C -1.555 173.293 174.900 -0.087 0.000 1.316 67 G CA -1.006 44.040 45.100 -0.089 0.000 0.995 67 G HN -0.075 8.215 8.290 -0.000 0.000 0.573 68 D N 0.119 120.467 120.400 -0.088 0.000 2.358 68 D HA 0.492 5.123 4.640 -0.015 0.000 0.244 68 D C 0.880 177.114 176.300 -0.110 0.000 1.163 68 D CA 0.393 54.340 54.000 -0.088 0.000 0.945 68 D CB 0.642 41.392 40.800 -0.084 0.000 1.152 68 D HN 0.385 8.755 8.370 -0.000 0.000 0.451 69 T N 1.356 115.849 114.554 -0.101 0.000 2.888 69 T HA 0.084 4.425 4.350 -0.015 0.000 0.301 69 T C 1.772 176.349 174.700 -0.205 0.000 1.001 69 T CA -0.246 61.783 62.100 -0.119 0.000 1.147 69 T CB 0.356 69.183 68.868 -0.069 0.000 0.931 69 T HN 0.182 8.422 8.240 -0.000 0.000 0.541 70 L N 2.412 123.432 121.223 -0.339 0.000 2.056 70 L HA -0.018 4.313 4.340 -0.015 0.000 0.207 70 L C 0.294 176.671 176.870 -0.822 0.000 1.078 70 L CA 1.323 55.751 54.840 -0.687 0.000 0.749 70 L CB -0.177 41.257 42.059 -1.042 0.000 0.901 70 L HN 0.694 8.924 8.230 -0.000 0.000 0.433 71 Y N -1.096 119.135 120.300 -0.115 0.000 2.470 71 Y HA 0.270 4.812 4.550 -0.014 0.000 0.352 71 Y C -1.602 174.239 175.900 -0.098 0.000 0.967 71 Y CA -2.926 55.070 58.100 -0.172 0.000 1.121 71 Y CB -0.399 37.866 38.460 -0.324 0.000 1.149 71 Y HN -0.051 8.229 8.280 -0.000 0.000 0.641 72 P HA -0.203 4.217 4.420 -0.000 0.000 0.218 72 P C 0.959 178.285 177.300 0.044 0.000 1.146 72 P CA 1.442 64.552 63.100 0.018 0.000 0.813 72 P CB 0.587 32.282 31.700 -0.007 0.000 0.778 73 Q N -0.480 119.348 119.800 0.047 0.000 2.437 73 Q HA 0.021 4.352 4.340 -0.015 0.000 0.210 73 Q C 2.317 178.368 176.000 0.086 0.000 0.972 73 Q CA 0.664 56.497 55.803 0.051 0.000 0.903 73 Q CB -0.810 27.951 28.738 0.039 0.000 0.967 73 Q HN 0.418 8.688 8.270 -0.000 0.000 0.486 74 L N -0.328 120.971 121.223 0.126 0.000 2.201 74 L HA -0.093 4.238 4.340 -0.015 0.000 0.212 74 L C 2.273 179.286 176.870 0.238 0.000 1.105 74 L CA 0.845 55.837 54.840 0.253 0.000 0.775 74 L CB -0.593 41.608 42.059 0.236 0.000 0.913 74 L HN 0.100 8.330 8.230 -0.000 0.000 0.440 75 A N 0.716 123.618 122.820 0.136 0.000 1.902 75 A HA -0.090 4.221 4.320 -0.015 0.000 0.217 75 A C -0.067 177.571 177.584 0.090 0.000 1.181 75 A CA 1.368 53.472 52.037 0.112 0.000 0.623 75 A CB -1.610 17.433 19.000 0.072 0.000 0.818 75 A HN 0.258 8.408 8.150 -0.000 0.000 0.443 76 P HA -0.094 4.326 4.420 -0.000 0.000 0.216 76 P C 1.540 178.834 177.300 -0.008 0.000 1.150 76 P CA 1.242 64.359 63.100 0.028 0.000 0.837 76 P CB -0.050 31.658 31.700 0.013 0.000 0.786 77 V N -2.146 117.720 119.914 -0.081 0.000 2.407 77 V HA -0.108 4.003 4.120 -0.015 0.000 0.245 77 V C 1.609 177.471 176.094 -0.387 0.000 1.041 77 V CA 1.715 63.825 62.300 -0.316 0.000 1.040 77 V CB -0.971 30.494 31.823 -0.597 0.000 0.671 77 V HN 0.000 8.190 8.190 -0.000 0.000 0.455 78 F N -1.909 118.068 119.950 0.045 0.000 2.682 78 F HA 0.429 4.947 4.527 -0.016 0.000 0.308 78 F C 1.522 177.357 175.800 0.058 0.000 1.093 78 F CA 0.184 58.118 58.000 -0.109 0.000 1.244 78 F CB 0.226 39.094 39.000 -0.220 0.000 1.052 78 F HN 0.013 8.313 8.300 -0.000 0.000 0.573 79 I N -1.382 119.345 120.570 0.262 0.000 3.739 79 I HA -0.008 4.153 4.170 -0.015 0.000 0.272 79 I C 1.693 177.936 176.117 0.211 0.000 1.167 79 I CA 0.414 61.882 61.300 0.281 0.000 1.386 79 I CB -0.044 38.064 38.000 0.180 0.000 1.490 79 I HN -0.119 8.091 8.210 -0.000 0.000 0.452 80 Q N 0.822 120.707 119.800 0.141 0.000 2.311 80 Q HA 0.114 4.445 4.340 -0.015 0.000 0.203 80 Q C 0.112 176.166 176.000 0.091 0.000 0.954 80 Q CA 0.665 56.529 55.803 0.100 0.000 0.885 80 Q CB 0.295 29.073 28.738 0.066 0.000 0.963 80 Q HN 0.417 8.687 8.270 -0.000 0.000 0.471 81 N N 0.664 119.427 118.700 0.104 0.000 2.265 81 N HA 0.348 5.079 4.740 -0.015 0.000 0.300 81 N C -2.686 172.897 175.510 0.122 0.000 1.148 81 N CA -1.441 51.654 53.050 0.075 0.000 0.772 81 N CB 2.153 40.657 38.487 0.027 0.000 1.434 81 N HN -0.108 8.272 8.380 -0.000 0.000 0.481 82 P HA 0.107 4.527 4.420 -0.000 0.000 0.277 82 P C 0.349 177.453 177.300 -0.326 0.000 1.271 82 P CA -0.088 62.927 63.100 -0.141 0.000 0.795 82 P CB 1.174 32.794 31.700 -0.134 0.000 1.101 83 D N 0.173 120.082 120.400 -0.819 0.000 2.104 83 D HA -0.127 4.504 4.640 -0.015 0.000 0.194 83 D C 0.980 177.138 176.300 -0.236 0.000 0.994 83 D CA 1.453 55.033 54.000 -0.701 0.000 0.830 83 D CB -0.194 40.150 40.800 -0.760 0.000 0.959 83 D HN 0.050 8.420 8.370 -0.000 0.000 0.452 84 K N -0.323 119.961 120.400 -0.193 0.000 2.708 84 K HA 0.130 4.441 4.320 -0.015 0.000 0.219 84 K C 1.737 178.293 176.600 -0.074 0.000 1.068 84 K CA 0.512 56.738 56.287 -0.102 0.000 1.212 84 K CB -0.300 32.148 32.500 -0.086 0.000 0.978 84 K HN 0.402 8.652 8.250 -0.000 0.000 0.475 85 S N -0.173 115.482 115.700 -0.075 0.000 2.442 85 S HA -0.030 4.431 4.470 -0.015 0.000 0.236 85 S C 1.938 176.516 174.600 -0.037 0.000 1.007 85 S CA 1.108 59.278 58.200 -0.049 0.000 0.965 85 S CB -0.336 62.838 63.200 -0.043 0.000 0.773 85 S HN 0.779 9.089 8.310 -0.000 0.000 0.504 86 G N 0.593 109.372 108.800 -0.036 0.000 2.179 86 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.260 86 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.260 86 G C -0.015 174.869 174.900 -0.026 0.000 0.977 86 G CA 0.275 45.360 45.100 -0.025 0.000 0.641 86 G HN 0.562 8.852 8.290 -0.000 0.000 0.533 87 L N 0.974 122.175 121.223 -0.038 0.000 2.426 87 L HA 0.359 4.690 4.340 -0.015 0.000 0.271 87 L C 1.062 177.905 176.870 -0.046 0.000 1.169 87 L CA -0.378 54.434 54.840 -0.045 0.000 0.836 87 L CB 0.888 42.907 42.059 -0.068 0.000 1.112 87 L HN 0.349 8.579 8.230 -0.000 0.000 0.465 88 E N 3.631 123.814 120.200 -0.029 0.000 2.376 88 E HA 0.087 4.428 4.350 -0.015 0.000 0.266 88 E C -0.786 175.803 176.600 -0.018 0.000 1.009 88 E CA -0.240 56.153 56.400 -0.011 0.000 0.902 88 E CB 0.705 30.408 29.700 0.006 0.000 0.972 88 E HN 0.390 8.750 8.360 -0.000 0.000 0.439 89 K N 4.463 124.874 120.400 0.018 0.000 2.123 89 K HA 0.393 4.704 4.320 -0.015 0.000 0.248 89 K C -2.270 174.411 176.600 0.135 0.000 0.969 89 K CA -1.908 54.428 56.287 0.081 0.000 0.882 89 K CB 0.969 33.566 32.500 0.162 0.000 1.080 89 K HN 0.425 8.675 8.250 -0.000 0.000 0.441 90 P HA -0.015 4.405 4.420 -0.000 0.000 0.270 90 P C -0.638 176.725 177.300 0.105 0.000 1.223 90 P CA -0.149 63.055 63.100 0.172 0.000 0.785 90 P CB 0.420 32.275 31.700 0.258 0.000 0.923 91 E N 0.854 121.082 120.200 0.048 0.000 2.437 91 E HA -0.021 4.320 4.350 -0.015 0.000 0.263 91 E C 1.512 178.096 176.600 -0.027 0.000 1.030 91 E CA 0.239 56.644 56.400 0.008 0.000 0.934 91 E CB 0.375 30.066 29.700 -0.014 0.000 0.943 91 E HN 0.364 8.724 8.360 -0.000 0.000 0.444 92 I N 1.814 122.369 120.570 -0.026 0.000 2.286 92 I HA -0.317 3.844 4.170 -0.015 0.000 0.248 92 I C 1.603 177.660 176.117 -0.101 0.000 1.115 92 I CA 0.931 62.200 61.300 -0.052 0.000 1.392 92 I CB -0.227 37.752 38.000 -0.035 0.000 1.065 92 I HN 0.333 8.543 8.210 -0.000 0.000 0.418 93 N N 0.734 119.376 118.700 -0.098 0.000 2.309 93 N HA -0.151 4.580 4.740 -0.015 0.000 0.182 93 N C 1.365 176.745 175.510 -0.217 0.000 1.018 93 N CA 1.072 54.049 53.050 -0.122 0.000 0.876 93 N CB -0.359 38.077 38.487 -0.086 0.000 0.972 93 N HN 0.338 8.718 8.380 -0.000 0.000 0.434 94 D N 0.581 120.813 120.400 -0.280 0.000 2.117 94 D HA -0.047 4.584 4.640 -0.015 0.000 0.198 94 D C 2.109 177.852 176.300 -0.928 0.000 0.982 94 D CA 0.471 54.116 54.000 -0.592 0.000 0.828 94 D CB -0.228 40.309 40.800 -0.439 0.000 0.967 94 D HN 0.230 8.600 8.370 -0.000 0.000 0.464 95 L N 0.581 121.522 121.223 -0.470 0.000 2.042 95 L HA -0.164 4.167 4.340 -0.015 0.000 0.210 95 L C 2.636 179.387 176.870 -0.197 0.000 1.076 95 L CA 1.172 55.841 54.840 -0.285 0.000 0.749 95 L CB -0.294 41.667 42.059 -0.163 0.000 0.893 95 L HN -0.044 8.186 8.230 -0.000 0.000 0.432 96 R N -0.424 119.976 120.500 -0.167 0.000 2.091 96 R HA -0.209 4.122 4.340 -0.015 0.000 0.238 96 R C 2.218 178.522 176.300 0.007 0.000 1.136 96 R CA 1.382 57.453 56.100 -0.048 0.000 0.959 96 R CB -0.545 29.720 30.300 -0.058 0.000 0.856 96 R HN 0.188 8.458 8.270 -0.000 0.000 0.437 97 L N -0.038 121.093 121.223 -0.152 0.000 2.027 97 L HA -0.163 4.168 4.340 -0.015 0.000 0.206 97 L C 1.827 178.682 176.870 -0.025 0.000 1.074 97 L CA 1.702 56.473 54.840 -0.116 0.000 0.745 97 L CB -0.552 41.379 42.059 -0.213 0.000 0.898 97 L HN 0.072 8.302 8.230 -0.000 0.000 0.433 98 Y N -1.015 119.224 120.300 -0.101 0.000 2.128 98 Y HA -0.333 4.209 4.550 -0.014 0.000 0.284 98 Y C 2.438 178.376 175.900 0.063 0.000 1.154 98 Y CA 1.272 59.264 58.100 -0.179 0.000 1.149 98 Y CB -1.689 36.503 38.460 -0.447 0.000 0.976 98 Y HN 0.431 8.711 8.280 -0.000 0.000 0.505 99 W N 1.745 123.076 121.300 0.051 0.000 2.317 99 W HA -0.305 4.349 4.660 -0.010 0.000 0.318 99 W C 2.374 178.933 176.519 0.066 0.000 1.227 99 W CA 2.842 60.203 57.345 0.028 0.000 1.269 99 W CB -0.616 28.813 29.460 -0.053 0.000 1.155 99 W HN 0.273 8.453 8.180 -0.000 0.000 0.484 100 S N 0.963 116.616 115.700 -0.078 0.000 2.368 100 S HA -0.233 4.228 4.470 -0.015 0.000 0.225 100 S C 2.100 176.625 174.600 -0.125 0.000 1.030 100 S CA 1.594 59.681 58.200 -0.188 0.000 0.999 100 S CB -1.130 62.069 63.200 -0.002 0.000 0.844 100 S HN 0.391 8.701 8.310 -0.000 0.000 0.459 101 L N 0.965 122.199 121.223 0.018 0.000 2.093 101 L HA -0.016 4.315 4.340 -0.015 0.000 0.208 101 L C 2.738 179.622 176.870 0.025 0.000 1.085 101 L CA 0.768 55.648 54.840 0.067 0.000 0.755 101 L CB -0.667 41.517 42.059 0.210 0.000 0.904 101 L HN 0.234 8.464 8.230 -0.000 0.000 0.435 102 V N -0.591 119.356 119.914 0.055 0.000 2.295 102 V HA -0.276 3.835 4.120 -0.015 0.000 0.246 102 V C 2.607 178.628 176.094 -0.122 0.000 1.049 102 V CA 1.545 63.841 62.300 -0.007 0.000 1.024 102 V CB -0.499 31.371 31.823 0.079 0.000 0.648 102 V HN 0.466 8.656 8.190 -0.000 0.000 0.447 103 Q N -0.110 119.527 119.800 -0.271 0.000 2.096 103 Q HA -0.244 4.087 4.340 -0.015 0.000 0.204 103 Q C 2.221 178.115 176.000 -0.175 0.000 0.982 103 Q CA 1.833 57.463 55.803 -0.289 0.000 0.850 103 Q CB -0.343 28.040 28.738 -0.593 0.000 0.901 103 Q HN 0.724 8.994 8.270 -0.000 0.000 0.422 104 E N 0.035 120.142 120.200 -0.156 0.000 2.106 104 E HA -0.175 4.166 4.350 -0.015 0.000 0.192 104 E C 2.073 178.602 176.600 -0.119 0.000 0.984 104 E CA 0.668 57.006 56.400 -0.103 0.000 0.806 104 E CB -0.009 29.651 29.700 -0.068 0.000 0.750 104 E HN 0.030 8.390 8.360 -0.000 0.000 0.458 105 R N 1.265 121.685 120.500 -0.133 0.000 2.075 105 R HA -0.086 4.245 4.340 -0.015 0.000 0.232 105 R C 2.065 178.209 176.300 -0.261 0.000 1.126 105 R CA 1.197 57.203 56.100 -0.156 0.000 0.963 105 R CB -0.623 29.595 30.300 -0.136 0.000 0.858 105 R HN 0.139 8.409 8.270 -0.000 0.000 0.435 106 L N -0.098 120.912 121.223 -0.355 0.000 2.012 106 L HA -0.137 4.194 4.340 -0.015 0.000 0.210 106 L C 2.504 178.837 176.870 -0.895 0.000 1.073 106 L CA 1.549 55.927 54.840 -0.769 0.000 0.748 106 L CB -0.693 40.904 42.059 -0.770 0.000 0.891 106 L HN 0.345 8.575 8.230 -0.000 0.000 0.431 107 A N 0.176 122.751 122.820 -0.409 0.000 1.883 107 A HA -0.239 4.072 4.320 -0.015 0.000 0.217 107 A C 2.066 179.597 177.584 -0.088 0.000 1.186 107 A CA 2.098 54.050 52.037 -0.141 0.000 0.624 107 A CB -0.644 18.352 19.000 -0.005 0.000 0.822 107 A HN 0.456 8.606 8.150 -0.000 0.000 0.444 108 N N -0.332 118.302 118.700 -0.110 0.000 2.166 108 N HA -0.128 4.603 4.740 -0.015 0.000 0.186 108 N C 1.863 177.341 175.510 -0.054 0.000 1.019 108 N CA 1.325 54.340 53.050 -0.059 0.000 0.856 108 N CB -0.319 38.129 38.487 -0.064 0.000 0.993 108 N HN 0.492 8.872 8.380 -0.000 0.000 0.426 109 Q N -0.061 119.665 119.800 -0.123 0.000 2.049 109 Q HA 0.024 4.355 4.340 -0.015 0.000 0.198 109 Q C 1.926 177.967 176.000 0.068 0.000 0.971 109 Q CA 0.736 56.491 55.803 -0.080 0.000 0.833 109 Q CB -0.485 28.163 28.738 -0.150 0.000 0.896 109 Q HN 0.315 8.585 8.270 -0.000 0.000 0.434 110 F N 1.984 121.915 119.950 -0.032 0.000 2.126 110 F HA -0.147 4.371 4.527 -0.015 0.000 0.299 110 F C 1.968 177.826 175.800 0.098 0.000 1.096 110 F CA 0.781 58.827 58.000 0.076 0.000 1.255 110 F CB -1.104 37.974 39.000 0.130 0.000 0.997 110 F HN 0.170 8.470 8.300 -0.000 0.000 0.479 111 N N 0.156 119.005 118.700 0.249 0.000 2.453 111 N HA -0.130 4.601 4.740 -0.015 0.000 0.183 111 N C 1.534 177.110 175.510 0.110 0.000 1.041 111 N CA 0.693 53.841 53.050 0.164 0.000 0.900 111 N CB -0.361 38.195 38.487 0.114 0.000 0.961 111 N HN 0.499 8.879 8.380 -0.000 0.000 0.443 112 Q N -0.361 119.486 119.800 0.079 0.000 2.384 112 Q HA 0.209 4.540 4.340 -0.015 0.000 0.207 112 Q C 0.056 176.066 176.000 0.016 0.000 0.904 112 Q CA -0.047 55.778 55.803 0.036 0.000 0.933 112 Q CB 0.725 29.466 28.738 0.004 0.000 1.077 112 Q HN 0.280 8.550 8.270 -0.000 0.000 0.522 113 L N 2.354 123.584 121.223 0.013 0.000 2.367 113 L HA 0.087 4.418 4.340 -0.015 0.000 0.275 113 L C 0.386 177.269 176.870 0.022 0.000 1.129 113 L CA -0.274 54.519 54.840 -0.078 0.000 0.839 113 L CB 0.636 42.505 42.059 -0.316 0.000 1.133 113 L HN 0.101 8.331 8.230 -0.000 0.000 0.453 114 Q N 4.063 123.867 119.800 0.007 0.000 2.340 114 Q HA 0.160 4.491 4.340 -0.015 0.000 0.249 114 Q C -1.579 174.504 176.000 0.140 0.000 0.957 114 Q CA -1.770 54.078 55.803 0.074 0.000 0.882 114 Q CB 0.782 29.559 28.738 0.065 0.000 1.235 114 Q HN 0.335 8.605 8.270 -0.000 0.000 0.439 115 P HA -0.245 4.175 4.420 -0.000 0.000 0.216 115 P C 0.886 178.415 177.300 0.382 0.000 1.154 115 P CA 2.338 65.614 63.100 0.292 0.000 0.865 115 P CB 0.175 31.934 31.700 0.098 0.000 0.789 116 A N -0.084 122.885 122.820 0.250 0.000 1.948 116 A HA -0.258 4.053 4.320 -0.015 0.000 0.220 116 A C 1.983 179.712 177.584 0.242 0.000 1.177 116 A CA 2.157 54.366 52.037 0.286 0.000 0.636 116 A CB -1.432 17.664 19.000 0.160 0.000 0.815 116 A HN 0.156 8.306 8.150 -0.000 0.000 0.449 117 D N -1.289 119.151 120.400 0.067 0.000 2.218 117 D HA -0.179 4.452 4.640 -0.015 0.000 0.204 117 D C 1.520 177.712 176.300 -0.179 0.000 0.976 117 D CA 1.004 54.944 54.000 -0.100 0.000 0.853 117 D CB -0.367 40.284 40.800 -0.248 0.000 0.939 117 D HN 0.797 9.167 8.370 -0.000 0.000 0.481 118 W N -0.047 121.145 121.300 -0.179 0.000 2.525 118 W HA -0.051 4.600 4.660 -0.015 0.000 0.259 118 W C 1.395 177.561 176.519 -0.588 0.000 1.253 118 W CA 0.081 57.166 57.345 -0.434 0.000 1.262 118 W CB -0.327 28.761 29.460 -0.620 0.000 1.122 118 W HN -0.096 8.084 8.180 -0.000 0.000 0.607 119 F N -0.265 119.815 119.950 0.217 0.000 2.765 119 F HA 0.104 4.622 4.527 -0.015 0.000 0.302 119 F C 0.907 176.813 175.800 0.177 0.000 1.111 119 F CA -0.018 58.104 58.000 0.204 0.000 1.359 119 F CB -0.780 38.335 39.000 0.191 0.000 1.097 119 F HN -0.321 7.979 8.300 -0.000 0.000 0.577 120 N N 1.511 120.268 118.700 0.095 0.000 2.445 120 N HA 0.097 4.828 4.740 -0.015 0.000 0.264 120 N C 0.121 175.417 175.510 -0.357 0.000 1.227 120 N CA -0.402 52.573 53.050 -0.124 0.000 0.963 120 N CB 0.589 38.983 38.487 -0.155 0.000 1.188 120 N HN 0.198 8.578 8.380 -0.000 0.000 0.491 121 K N 0.015 119.873 120.400 -0.904 0.000 2.319 121 K HA 0.071 4.382 4.320 -0.015 0.000 0.265 121 K C -0.039 176.313 176.600 -0.414 0.000 1.000 121 K CA -0.283 55.423 56.287 -0.968 0.000 0.943 121 K CB 0.248 31.957 32.500 -1.318 0.000 0.950 121 K HN 0.625 8.875 8.250 -0.000 0.000 0.485 122 H N -0.185 118.764 119.070 -0.201 0.000 2.534 122 H HA 0.377 4.924 4.556 -0.014 0.000 0.364 122 H C 0.788 176.042 175.328 -0.124 0.000 1.328 122 H CA -0.272 55.695 56.048 -0.134 0.000 1.415 122 H CB 0.898 30.618 29.762 -0.070 0.000 1.573 122 H HN 0.682 8.962 8.280 -0.000 0.000 0.601 123 A N 0.506 123.410 122.820 0.141 0.000 2.168 123 A HA 0.159 4.470 4.320 -0.015 0.000 0.215 123 A C 1.967 179.608 177.584 0.095 0.000 1.152 123 A CA 0.915 52.981 52.037 0.048 0.000 0.716 123 A CB -1.070 17.938 19.000 0.012 0.000 0.794 123 A HN 0.872 9.022 8.150 -0.000 0.000 0.465 124 A N -0.949 122.055 122.820 0.306 0.000 2.387 124 A HA 0.581 4.892 4.320 -0.015 0.000 0.234 124 A C 0.487 178.167 177.584 0.158 0.000 1.253 124 A CA -0.093 52.075 52.037 0.219 0.000 0.894 124 A CB -0.188 18.926 19.000 0.191 0.000 0.963 124 A HN 0.527 8.677 8.150 -0.000 0.000 0.508 125 I N 0.537 121.091 120.570 -0.026 0.000 2.608 125 I HA 0.397 4.558 4.170 -0.015 0.000 0.295 125 I C 0.105 176.173 176.117 -0.081 0.000 1.049 125 I CA -0.763 60.485 61.300 -0.087 0.000 1.063 125 I CB 2.235 40.100 38.000 -0.225 0.000 1.248 125 I HN 0.200 8.410 8.210 -0.000 0.000 0.424 126 S N 4.959 120.644 115.700 -0.025 0.000 2.593 126 S HA 0.225 4.686 4.470 -0.015 0.000 0.269 126 S C 1.249 175.852 174.600 0.005 0.000 1.334 126 S CA -0.696 57.494 58.200 -0.016 0.000 1.015 126 S CB 1.655 64.857 63.200 0.003 0.000 0.912 126 S HN 0.674 8.984 8.310 -0.000 0.000 0.541 127 R N 1.344 121.843 120.500 -0.002 0.000 2.096 127 R HA -0.053 4.278 4.340 -0.015 0.000 0.240 127 R C 3.029 179.380 176.300 0.085 0.000 1.139 127 R CA 1.940 58.063 56.100 0.039 0.000 0.952 127 R CB -2.205 28.102 30.300 0.012 0.000 0.854 127 R HN 0.990 9.260 8.270 -0.000 0.000 0.436 128 E N 1.520 121.747 120.200 0.044 0.000 2.070 128 E HA -0.260 4.081 4.350 -0.015 0.000 0.197 128 E C 1.750 178.373 176.600 0.038 0.000 1.004 128 E CA 1.838 58.259 56.400 0.036 0.000 0.805 128 E CB -0.712 29.000 29.700 0.020 0.000 0.744 128 E HN 0.607 8.967 8.360 -0.000 0.000 0.451 129 D N -1.171 119.253 120.400 0.040 0.000 2.194 129 D HA 0.008 4.639 4.640 -0.015 0.000 0.204 129 D C 1.652 177.965 176.300 0.023 0.000 0.964 129 D CA 0.653 54.668 54.000 0.025 0.000 0.846 129 D CB -0.439 40.373 40.800 0.020 0.000 0.962 129 D HN 0.448 8.819 8.370 -0.000 0.000 0.490 130 F N 1.400 121.295 119.950 -0.091 0.000 2.216 130 F HA -0.083 4.435 4.527 -0.015 0.000 0.300 130 F C 1.977 177.734 175.800 -0.071 0.000 1.085 130 F CA 0.868 58.801 58.000 -0.113 0.000 1.326 130 F CB -0.213 38.715 39.000 -0.120 0.000 1.027 130 F HN -0.123 8.177 8.300 -0.000 0.000 0.497 131 L N 0.094 121.289 121.223 -0.047 0.000 2.042 131 L HA -0.277 4.054 4.340 -0.015 0.000 0.210 131 L C 2.381 179.165 176.870 -0.144 0.000 1.076 131 L CA 1.758 56.536 54.840 -0.103 0.000 0.749 131 L CB -0.587 41.467 42.059 -0.008 0.000 0.893 131 L HN 0.097 8.327 8.230 -0.000 0.000 0.432 132 K N -0.177 120.161 120.400 -0.103 0.000 2.103 132 K HA -0.055 4.256 4.320 -0.015 0.000 0.204 132 K C 0.259 176.804 176.600 -0.092 0.000 1.052 132 K CA 0.912 57.155 56.287 -0.074 0.000 0.945 132 K CB 0.109 32.590 32.500 -0.031 0.000 0.722 132 K HN 0.309 8.559 8.250 -0.000 0.000 0.443 133 E N 0.611 120.693 120.200 -0.197 0.000 3.374 133 E HA 0.090 4.431 4.350 -0.015 0.000 0.223 133 E C -2.251 173.964 176.600 -0.642 0.000 1.210 133 E CA -1.389 54.836 56.400 -0.291 0.000 0.987 133 E CB 1.271 30.794 29.700 -0.294 0.000 1.322 133 E HN 0.040 8.400 8.360 -0.000 0.000 0.404 134 P HA -0.164 4.256 4.420 -0.000 0.000 0.234 134 P C 0.728 177.807 177.300 -0.368 0.000 1.167 134 P CA 0.973 63.465 63.100 -1.013 0.000 0.763 134 P CB -0.118 31.177 31.700 -0.674 0.000 0.835 135 H N -1.452 117.554 119.070 -0.107 0.000 2.546 135 H HA 0.128 4.675 4.556 -0.015 0.000 0.277 135 H C 0.964 176.366 175.328 0.124 0.000 1.004 135 H CA 0.127 56.202 56.048 0.046 0.000 1.231 135 H CB -0.793 28.981 29.762 0.020 0.000 1.382 135 H HN -0.031 8.249 8.280 -0.000 0.000 0.580 136 R N 2.268 122.582 120.500 -0.310 0.000 4.496 136 R HA 0.100 4.431 4.340 -0.015 0.000 0.211 136 R C -0.506 175.929 176.300 0.224 0.000 1.738 136 R CA -0.225 55.870 56.100 -0.008 0.000 1.528 136 R CB -0.446 29.795 30.300 -0.099 0.000 1.414 136 R HN 0.611 8.881 8.270 -0.000 0.000 0.812 137 N N -1.149 117.725 118.700 0.290 0.000 2.741 137 N HA 0.159 4.890 4.740 -0.015 0.000 0.310 137 N C 0.335 175.974 175.510 0.215 0.000 1.295 137 N CA -0.883 52.328 53.050 0.269 0.000 0.893 137 N CB 0.698 39.383 38.487 0.330 0.000 1.247 137 N HN -0.207 8.173 8.380 -0.000 0.000 0.596 138 K N -0.894 119.575 120.400 0.114 0.000 2.097 138 K HA -0.035 4.277 4.320 -0.015 0.000 0.206 138 K C 1.515 178.250 176.600 0.225 0.000 1.049 138 K CA 0.843 57.209 56.287 0.133 0.000 0.933 138 K CB -0.378 32.109 32.500 -0.021 0.000 0.717 138 K HN 0.301 8.551 8.250 -0.000 0.000 0.442 139 L N 1.377 122.675 121.223 0.125 0.000 2.083 139 L HA -0.194 4.138 4.340 -0.015 0.000 0.209 139 L C 2.386 179.209 176.870 -0.078 0.000 1.083 139 L CA 1.739 56.500 54.840 -0.131 0.000 0.752 139 L CB -0.535 41.302 42.059 -0.370 0.000 0.899 139 L HN 0.203 8.433 8.230 -0.000 0.000 0.433 140 S N -2.186 113.534 115.700 0.033 0.000 2.399 140 S HA -0.142 4.319 4.470 -0.015 0.000 0.231 140 S C 1.916 176.535 174.600 0.030 0.000 1.022 140 S CA 1.255 59.492 58.200 0.061 0.000 0.983 140 S CB -0.969 62.316 63.200 0.142 0.000 0.803 140 S HN 0.216 8.526 8.310 -0.000 0.000 0.480 141 V N 1.771 121.697 119.914 0.020 0.000 2.307 141 V HA -0.089 4.022 4.120 -0.015 0.000 0.245 141 V C 2.509 178.578 176.094 -0.041 0.000 1.045 141 V CA 1.697 63.978 62.300 -0.033 0.000 1.024 141 V CB -0.966 30.814 31.823 -0.072 0.000 0.651 141 V HN 0.477 8.667 8.190 -0.000 0.000 0.449 142 L N 0.040 121.206 121.223 -0.096 0.000 2.013 142 L HA -0.188 4.143 4.340 -0.015 0.000 0.212 142 L C 2.191 179.024 176.870 -0.061 0.000 1.073 142 L CA 2.006 56.715 54.840 -0.218 0.000 0.753 142 L CB -0.513 41.228 42.059 -0.529 0.000 0.890 142 L HN 0.223 8.453 8.230 -0.000 0.000 0.432 143 I N -0.308 120.224 120.570 -0.063 0.000 2.179 143 I HA -0.326 3.835 4.170 -0.015 0.000 0.242 143 I C 2.459 178.617 176.117 0.068 0.000 1.088 143 I CA 1.670 62.972 61.300 0.004 0.000 1.357 143 I CB -0.642 37.347 38.000 -0.018 0.000 1.051 143 I HN 0.501 8.711 8.210 -0.000 0.000 0.409 144 N N 1.274 120.010 118.700 0.060 0.000 2.084 144 N HA -0.203 4.528 4.740 -0.015 0.000 0.190 144 N C 1.949 177.549 175.510 0.151 0.000 1.030 144 N CA 1.438 54.538 53.050 0.083 0.000 0.849 144 N CB 0.010 38.526 38.487 0.049 0.000 1.012 144 N HN 0.181 8.561 8.380 -0.000 0.000 0.423 145 R N 0.197 120.803 120.500 0.178 0.000 2.189 145 R HA 0.038 4.369 4.340 -0.015 0.000 0.218 145 R C 1.992 178.561 176.300 0.448 0.000 1.074 145 R CA 0.675 56.966 56.100 0.317 0.000 0.991 145 R CB -1.168 29.315 30.300 0.305 0.000 0.883 145 R HN 0.344 8.614 8.270 -0.000 0.000 0.457 146 T N 1.265 116.053 114.554 0.391 0.000 2.737 146 T HA -0.083 4.258 4.350 -0.015 0.000 0.265 146 T C 1.562 176.386 174.700 0.206 0.000 1.038 146 T CA 1.530 63.821 62.100 0.318 0.000 1.144 146 T CB -0.228 68.803 68.868 0.271 0.000 0.866 146 T HN 0.462 8.702 8.240 -0.000 0.000 0.434 147 N N 0.118 118.927 118.700 0.181 0.000 2.069 147 N HA -0.118 4.613 4.740 -0.015 0.000 0.191 147 N C 1.163 176.775 175.510 0.171 0.000 1.031 147 N CA 0.530 53.664 53.050 0.140 0.000 0.852 147 N CB -0.355 38.195 38.487 0.105 0.000 1.018 147 N HN 0.482 8.862 8.380 -0.000 0.000 0.423 151 Y N 1.710 121.921 120.300 -0.149 0.000 2.128 151 Y HA -0.270 4.272 4.550 -0.012 0.000 0.284 151 Y C 2.463 178.168 175.900 -0.324 0.000 1.154 151 Y CA 2.798 60.742 58.100 -0.261 0.000 1.149 151 Y CB -0.206 38.044 38.460 -0.350 0.000 0.976 151 Y HN 0.508 8.788 8.280 -0.000 0.000 0.505 152 H N -0.852 118.232 119.070 0.023 0.000 2.462 152 H HA -0.084 4.462 4.556 -0.016 0.000 0.292 152 H C 2.176 177.412 175.328 -0.154 0.000 1.049 152 H CA 1.315 57.311 56.048 -0.087 0.000 1.334 152 H CB -0.336 29.392 29.762 -0.056 0.000 1.404 152 H HN 0.414 8.694 8.280 -0.000 0.000 0.544 153 L N 0.857 122.057 121.223 -0.037 0.000 2.083 153 L HA -0.009 4.322 4.340 -0.015 0.000 0.209 153 L C 2.460 179.233 176.870 -0.162 0.000 1.083 153 L CA 1.727 56.513 54.840 -0.089 0.000 0.752 153 L CB -0.834 41.186 42.059 -0.065 0.000 0.899 153 L HN 0.201 8.431 8.230 -0.000 0.000 0.433 154 G N -1.442 107.227 108.800 -0.219 0.000 2.432 154 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.219 154 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.219 154 G C 1.432 176.016 174.900 -0.527 0.000 1.135 154 G CA 0.833 45.731 45.100 -0.336 0.000 0.767 154 G HN 0.560 8.850 8.290 -0.000 0.000 0.550 155 Q N -0.467 119.087 119.800 -0.410 0.000 2.089 155 Q HA 0.210 4.541 4.340 -0.015 0.000 0.195 155 Q C 2.620 178.475 176.000 -0.242 0.000 0.963 155 Q CA 0.322 55.896 55.803 -0.383 0.000 0.834 155 Q CB -0.195 28.428 28.738 -0.193 0.000 0.906 155 Q HN 0.384 8.654 8.270 -0.000 0.000 0.452 156 L N 0.766 121.896 121.223 -0.154 0.000 2.129 156 L HA -0.234 4.097 4.340 -0.015 0.000 0.212 156 L C 2.487 179.309 176.870 -0.081 0.000 1.087 156 L CA 0.940 55.719 54.840 -0.102 0.000 0.757 156 L CB -0.647 41.342 42.059 -0.116 0.000 0.896 156 L HN 0.244 8.474 8.230 -0.000 0.000 0.434 157 A N -0.741 122.003 122.820 -0.127 0.000 1.986 157 A HA -0.239 4.072 4.320 -0.015 0.000 0.220 157 A C 1.880 179.541 177.584 0.129 0.000 1.171 157 A CA 1.478 53.488 52.037 -0.044 0.000 0.640 157 A CB -0.718 18.225 19.000 -0.095 0.000 0.811 157 A HN 0.418 8.568 8.150 -0.000 0.000 0.451 158 Y N -0.393 119.881 120.300 -0.045 0.000 2.578 158 Y HA 0.147 4.692 4.550 -0.009 0.000 0.297 158 Y C 1.701 177.581 175.900 -0.034 0.000 1.176 158 Y CA -0.281 57.796 58.100 -0.039 0.000 1.315 158 Y CB -0.666 37.770 38.460 -0.040 0.000 1.031 158 Y HN 0.249 8.529 8.280 -0.000 0.000 0.524 159 L N -0.434 120.855 121.223 0.109 0.000 2.492 159 L HA -0.002 4.329 4.340 -0.015 0.000 0.223 159 L C 0.580 177.465 176.870 0.026 0.000 1.132 159 L CA 0.459 55.326 54.840 0.045 0.000 0.850 159 L CB -0.118 41.947 42.059 0.010 0.000 0.966 159 L HN -0.124 8.106 8.230 -0.000 0.000 0.454 160 K N 1.587 122.008 120.400 0.035 0.000 2.292 160 K HA 0.187 4.498 4.320 -0.015 0.000 0.290 160 K C -0.258 176.350 176.600 0.014 0.000 1.083 160 K CA -0.244 56.053 56.287 0.018 0.000 0.918 160 K CB 0.665 33.176 32.500 0.019 0.000 1.089 160 K HN -0.113 8.137 8.250 -0.000 0.000 0.473 161 K N 0.000 120.401 120.400 0.001 0.000 2.780 161 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 161 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 161 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 161 K HN 0.000 8.250 8.250 -0.000 0.000 0.543