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 1xej_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.405 176.600 -0.325 0.000 0.988 1 K CA 0.000 56.117 56.287 -0.284 0.000 0.838 1 K CB 0.000 32.273 32.500 -0.379 0.000 1.064 2 V N 1.448 121.197 119.914 -0.276 0.000 2.555 2 V HA 0.552 4.673 4.120 0.002 0.000 0.302 2 V C -0.821 175.166 176.094 -0.178 0.000 1.038 2 V CA -0.646 61.571 62.300 -0.139 0.000 0.887 2 V CB 1.133 32.947 31.823 -0.014 0.000 0.991 2 V HN 0.563 8.753 8.190 -0.000 0.000 0.434 3 F N 1.521 121.507 119.950 0.059 0.000 2.403 3 F HA 0.799 5.328 4.527 0.002 0.000 0.326 3 F C 0.939 176.710 175.800 -0.049 0.000 1.099 3 F CA -0.897 57.081 58.000 -0.037 0.000 1.036 3 F CB 1.383 40.310 39.000 -0.121 0.000 1.336 3 F HN 0.510 8.810 8.300 -0.000 0.000 0.497 4 G N 0.692 109.547 108.800 0.092 0.000 2.644 4 G HA2 0.313 4.274 3.960 0.002 0.000 0.300 4 G HA3 0.313 4.274 3.960 0.002 0.000 0.300 4 G C 0.534 175.288 174.900 -0.244 0.000 1.395 4 G CA -0.512 44.581 45.100 -0.012 0.000 0.964 4 G HN 0.558 8.848 8.290 -0.000 0.000 0.511 5 R N 1.043 121.334 120.500 -0.349 0.000 2.327 5 R HA -0.325 4.017 4.340 0.002 0.000 0.239 5 R C 2.196 178.339 176.300 -0.263 0.000 1.085 5 R CA 2.771 58.637 56.100 -0.390 0.000 0.890 5 R CB -0.932 29.436 30.300 0.114 0.000 0.983 5 R HN 0.641 8.911 8.270 -0.000 0.000 0.419 6 c N -0.288 118.242 118.600 -0.116 0.000 2.436 6 c HA -0.088 4.484 4.570 0.002 0.000 0.277 6 c C 2.631 176.647 174.090 -0.123 0.000 1.241 6 c CA 0.977 57.258 56.329 -0.080 0.000 1.721 6 c CB -1.090 41.402 42.510 -0.030 0.000 2.043 6 c HN 0.646 8.876 8.230 -0.000 0.000 0.472 7 E N 0.506 120.637 120.200 -0.116 0.000 2.171 7 E HA -0.273 4.078 4.350 0.002 0.000 0.197 7 E C 1.890 178.332 176.600 -0.264 0.000 0.997 7 E CA 1.364 57.702 56.400 -0.104 0.000 0.810 7 E CB -0.175 29.536 29.700 0.019 0.000 0.738 7 E HN 0.578 8.938 8.360 -0.000 0.000 0.467 8 L N -0.011 120.943 121.223 -0.449 0.000 2.375 8 L HA 0.226 4.568 4.340 0.002 0.000 0.215 8 L C 2.028 178.641 176.870 -0.428 0.000 1.108 8 L CA 1.430 55.839 54.840 -0.719 0.000 0.830 8 L CB -0.274 41.264 42.059 -0.868 0.000 0.959 8 L HN 0.138 8.368 8.230 -0.000 0.000 0.457 9 A N 0.353 123.006 122.820 -0.278 0.000 1.841 9 A HA -0.114 4.207 4.320 0.002 0.000 0.216 9 A C 2.417 179.927 177.584 -0.124 0.000 1.199 9 A CA 1.966 53.915 52.037 -0.147 0.000 0.621 9 A CB -1.373 17.584 19.000 -0.072 0.000 0.835 9 A HN 0.512 8.662 8.150 -0.000 0.000 0.445 10 A N -0.710 122.044 122.820 -0.110 0.000 2.070 10 A HA 0.216 4.538 4.320 0.002 0.000 0.220 10 A C 2.344 179.880 177.584 -0.081 0.000 1.159 10 A CA 1.971 53.961 52.037 -0.077 0.000 0.656 10 A CB -0.778 18.188 19.000 -0.057 0.000 0.800 10 A HN 1.012 9.162 8.150 -0.000 0.000 0.453 11 A N -0.610 122.131 122.820 -0.132 0.000 1.855 11 A HA 0.013 4.334 4.320 0.002 0.000 0.213 11 A C 2.201 179.763 177.584 -0.037 0.000 1.195 11 A CA 1.489 53.471 52.037 -0.091 0.000 0.610 11 A CB -0.494 18.348 19.000 -0.262 0.000 0.837 11 A HN 0.464 8.614 8.150 -0.000 0.000 0.444 12 M N -0.646 118.848 119.600 -0.177 0.000 2.108 12 M HA -0.199 4.283 4.480 0.002 0.000 0.261 12 M C 2.271 178.493 176.300 -0.129 0.000 1.066 12 M CA 2.075 57.256 55.300 -0.199 0.000 1.107 12 M CB -0.279 32.178 32.600 -0.239 0.000 1.356 12 M HN 0.460 8.750 8.290 -0.000 0.000 0.406 13 K N 0.086 120.430 120.400 -0.092 0.000 2.152 13 K HA -0.168 4.154 4.320 0.002 0.000 0.206 13 K C 1.893 178.452 176.600 -0.068 0.000 1.048 13 K CA 1.391 57.639 56.287 -0.066 0.000 0.933 13 K CB 0.054 32.529 32.500 -0.042 0.000 0.721 13 K HN 0.261 8.511 8.250 -0.000 0.000 0.447 14 R N -1.051 119.410 120.500 -0.064 0.000 2.236 14 R HA -0.029 4.313 4.340 0.002 0.000 0.208 14 R C 0.788 176.927 176.300 -0.269 0.000 1.036 14 R CA 0.783 56.797 56.100 -0.143 0.000 1.001 14 R CB 0.066 30.274 30.300 -0.152 0.000 0.896 14 R HN 0.303 8.573 8.270 -0.000 0.000 0.464 15 H N -1.186 117.790 119.070 -0.157 0.000 2.519 15 H HA 0.224 4.782 4.556 0.002 0.000 0.289 15 H C 0.716 175.906 175.328 -0.231 0.000 1.040 15 H CA 0.481 56.417 56.048 -0.186 0.000 1.165 15 H CB 0.867 30.501 29.762 -0.212 0.000 1.462 15 H HN 0.326 8.606 8.280 -0.000 0.000 0.555 16 G N 0.814 109.536 108.800 -0.129 0.000 2.198 16 G HA2 -0.293 3.669 3.960 0.002 0.000 0.257 16 G HA3 -0.293 3.669 3.960 0.002 0.000 0.257 16 G C 0.839 175.615 174.900 -0.208 0.000 1.042 16 G CA 0.453 45.475 45.100 -0.129 0.000 0.791 16 G HN 0.488 8.778 8.290 -0.000 0.000 0.502 17 L N -0.417 120.619 121.223 -0.311 0.000 2.446 17 L HA 0.150 4.491 4.340 0.002 0.000 0.219 17 L C 1.262 178.021 176.870 -0.186 0.000 1.116 17 L CA 0.128 54.607 54.840 -0.601 0.000 0.844 17 L CB 0.080 41.545 42.059 -0.991 0.000 0.970 17 L HN 0.206 8.436 8.230 -0.000 0.000 0.457 18 D N 1.357 121.752 120.400 -0.008 0.000 2.357 18 D HA -0.023 4.618 4.640 0.002 0.000 0.265 18 D C 0.459 176.874 176.300 0.191 0.000 1.334 18 D CA 0.671 54.749 54.000 0.130 0.000 0.984 18 D CB -0.088 40.758 40.800 0.077 0.000 1.077 18 D HN 0.279 8.649 8.370 -0.000 0.000 0.514 19 N N 1.538 120.424 118.700 0.309 0.000 2.943 19 N HA -0.288 4.453 4.740 0.002 0.000 0.185 19 N C -0.183 175.512 175.510 0.308 0.000 1.199 19 N CA 0.155 53.358 53.050 0.255 0.000 1.072 19 N CB -1.217 37.354 38.487 0.141 0.000 0.968 19 N HN 0.432 8.812 8.380 -0.000 0.000 0.556 20 Y N 4.216 124.654 120.300 0.231 0.000 2.981 20 Y HA -0.247 4.305 4.550 0.002 0.000 0.359 20 Y C 0.831 176.924 175.900 0.323 0.000 1.271 20 Y CA 1.273 59.503 58.100 0.216 0.000 1.617 20 Y CB 0.167 38.715 38.460 0.148 0.000 1.154 20 Y HN 0.033 8.313 8.280 -0.000 0.000 0.570 21 R N 3.370 123.727 120.500 -0.238 0.000 3.416 21 R HA -0.186 4.155 4.340 0.002 0.000 0.263 21 R C 0.798 177.082 176.300 -0.025 0.000 1.053 21 R CA 0.919 56.953 56.100 -0.109 0.000 0.705 21 R CB -2.318 27.990 30.300 0.015 0.000 1.124 21 R HN 1.500 9.770 8.270 -0.000 0.000 0.444 22 G N 0.201 108.962 108.800 -0.065 0.000 2.393 22 G HA2 -0.327 3.634 3.960 0.002 0.000 0.299 22 G HA3 -0.327 3.634 3.960 0.002 0.000 0.299 22 G C -0.553 174.130 174.900 -0.360 0.000 0.990 22 G CA 0.629 45.630 45.100 -0.166 0.000 1.118 22 G HN 0.478 8.768 8.290 -0.000 0.000 0.513 23 Y N 0.559 120.902 120.300 0.072 0.000 2.332 23 Y HA 0.533 5.084 4.550 0.002 0.000 0.326 23 Y C 0.758 176.728 175.900 0.117 0.000 0.978 23 Y CA -0.565 57.521 58.100 -0.024 0.000 1.205 23 Y CB 1.615 39.918 38.460 -0.262 0.000 1.131 23 Y HN 0.462 8.742 8.280 -0.000 0.000 0.462 24 S N 2.356 118.178 115.700 0.203 0.000 2.617 24 S HA 0.187 4.659 4.470 0.002 0.000 0.269 24 S C 1.151 175.949 174.600 0.331 0.000 1.292 24 S CA -0.765 57.584 58.200 0.248 0.000 1.010 24 S CB 1.148 64.446 63.200 0.164 0.000 0.944 24 S HN 0.713 9.023 8.310 -0.000 0.000 0.536 25 L N 2.965 124.407 121.223 0.365 0.000 2.064 25 L HA -0.180 4.162 4.340 0.002 0.000 0.234 25 L C 2.524 179.594 176.870 0.333 0.000 1.103 25 L CA 2.807 57.871 54.840 0.373 0.000 0.824 25 L CB -1.768 40.406 42.059 0.192 0.000 0.919 25 L HN 1.074 9.304 8.230 -0.000 0.000 0.447 26 G N -1.093 107.856 108.800 0.248 0.000 2.679 26 G HA2 -0.456 3.505 3.960 0.002 0.000 0.222 26 G HA3 -0.456 3.505 3.960 0.002 0.000 0.222 26 G C 1.499 176.505 174.900 0.178 0.000 1.164 26 G CA 1.262 46.517 45.100 0.259 0.000 0.769 26 G HN 0.550 8.840 8.290 -0.000 0.000 0.610 27 N N 0.576 119.345 118.700 0.115 0.000 2.036 27 N HA -0.138 4.603 4.740 0.002 0.000 0.195 27 N C 1.931 177.334 175.510 -0.179 0.000 1.037 27 N CA 1.593 54.644 53.050 0.001 0.000 0.855 27 N CB -0.543 37.854 38.487 -0.150 0.000 1.033 27 N HN 0.684 9.064 8.380 -0.000 0.000 0.423 28 W N 1.284 122.536 121.300 -0.080 0.000 2.311 28 W HA -0.160 4.502 4.660 0.003 0.000 0.326 28 W C 2.421 178.818 176.519 -0.204 0.000 1.239 28 W CA 0.715 57.932 57.345 -0.212 0.000 1.258 28 W CB -1.060 28.285 29.460 -0.192 0.000 1.165 28 W HN -0.178 8.002 8.180 -0.000 0.000 0.466 29 V N -0.008 119.948 119.914 0.070 0.000 2.317 29 V HA -0.409 3.712 4.120 0.002 0.000 0.251 29 V C 2.156 178.126 176.094 -0.207 0.000 1.065 29 V CA 1.806 64.104 62.300 -0.003 0.000 1.049 29 V CB -1.711 30.160 31.823 0.079 0.000 0.651 29 V HN 0.546 8.736 8.190 -0.000 0.000 0.450 30 c N 0.444 118.689 118.600 -0.593 0.000 2.446 30 c HA -0.002 4.569 4.570 0.002 0.000 0.277 30 c C 3.087 176.928 174.090 -0.414 0.000 1.275 30 c CA 0.737 56.386 56.329 -1.132 0.000 1.727 30 c CB -1.263 40.507 42.510 -1.235 0.000 2.010 30 c HN 0.598 8.828 8.230 -0.000 0.000 0.486 31 A N 0.222 122.939 122.820 -0.173 0.000 2.019 31 A HA 0.161 4.482 4.320 0.002 0.000 0.219 31 A C 2.361 179.886 177.584 -0.099 0.000 1.164 31 A CA 1.999 54.002 52.037 -0.058 0.000 0.644 31 A CB -0.878 18.015 19.000 -0.179 0.000 0.805 31 A HN 0.787 8.938 8.150 -0.000 0.000 0.449 32 A N 0.791 123.537 122.820 -0.123 0.000 1.824 32 A HA -0.202 4.119 4.320 0.002 0.000 0.215 32 A C 2.103 179.546 177.584 -0.235 0.000 1.209 32 A CA 2.239 54.264 52.037 -0.020 0.000 0.614 32 A CB -0.739 18.404 19.000 0.237 0.000 0.852 32 A HN 0.595 8.745 8.150 -0.000 0.000 0.447 33 K N -1.187 118.816 120.400 -0.661 0.000 2.089 33 K HA -0.192 4.129 4.320 0.002 0.000 0.210 33 K C 1.047 177.129 176.600 -0.862 0.000 1.048 33 K CA 2.157 57.704 56.287 -1.232 0.000 0.926 33 K CB -0.465 31.107 32.500 -1.547 0.000 0.714 33 K HN 0.370 8.620 8.250 -0.000 0.000 0.448 34 F N 0.966 120.766 119.950 -0.250 0.000 2.693 34 F HA 0.181 4.710 4.527 0.003 0.000 0.303 34 F C 1.760 177.520 175.800 -0.067 0.000 1.143 34 F CA 0.026 57.949 58.000 -0.128 0.000 1.389 34 F CB 0.321 39.268 39.000 -0.088 0.000 1.060 34 F HN 0.100 8.400 8.300 -0.000 0.000 0.535 35 E N -0.414 119.800 120.200 0.023 0.000 2.288 35 E HA 0.111 4.463 4.350 0.002 0.000 0.200 35 E C 0.982 177.594 176.600 0.020 0.000 0.880 35 E CA 0.991 57.430 56.400 0.064 0.000 0.971 35 E CB 0.298 30.055 29.700 0.094 0.000 0.954 35 E HN 0.272 8.632 8.360 -0.000 0.000 0.489 36 S N 0.154 115.829 115.700 -0.041 0.000 2.865 36 S HA 0.118 4.590 4.470 0.002 0.000 0.240 36 S C 0.311 174.851 174.600 -0.098 0.000 0.795 36 S CA 0.003 58.181 58.200 -0.036 0.000 1.073 36 S CB -0.593 62.622 63.200 0.026 0.000 1.393 36 S HN 0.272 8.582 8.310 -0.000 0.000 0.491 37 N N 1.471 120.012 118.700 -0.266 0.000 2.672 37 N HA -0.283 4.458 4.740 0.002 0.000 0.247 37 N C -0.769 174.559 175.510 -0.303 0.000 1.137 37 N CA 1.524 54.324 53.050 -0.416 0.000 0.825 37 N CB -0.826 37.541 38.487 -0.200 0.000 1.165 37 N HN 0.852 9.232 8.380 -0.000 0.000 0.578 38 F N -2.259 117.690 119.950 -0.002 0.000 2.729 38 F HA -0.106 4.422 4.527 0.002 0.000 0.310 38 F C 0.039 175.892 175.800 0.089 0.000 0.850 38 F CA 0.006 58.054 58.000 0.080 0.000 1.566 38 F CB -2.330 36.737 39.000 0.111 0.000 1.735 38 F HN 0.129 8.429 8.300 -0.000 0.000 0.492 39 N N 0.710 119.518 118.700 0.180 0.000 2.511 39 N HA 0.408 5.149 4.740 0.002 0.000 0.249 39 N C 1.047 176.597 175.510 0.068 0.000 0.971 39 N CA 0.475 53.572 53.050 0.078 0.000 0.938 39 N CB 1.330 39.844 38.487 0.045 0.000 1.131 39 N HN 0.175 8.555 8.380 -0.000 0.000 0.505 40 T N 1.406 115.969 114.554 0.015 0.000 2.777 40 T HA -0.108 4.243 4.350 0.002 0.000 0.266 40 T C 1.413 176.141 174.700 0.046 0.000 1.040 40 T CA 1.064 63.183 62.100 0.032 0.000 1.141 40 T CB 0.083 68.918 68.868 -0.056 0.000 0.868 40 T HN 0.481 8.721 8.240 -0.000 0.000 0.444 41 Q N 0.966 120.781 119.800 0.025 0.000 2.436 41 Q HA 0.225 4.567 4.340 0.002 0.000 0.209 41 Q C 1.072 177.118 176.000 0.078 0.000 0.965 41 Q CA 0.118 55.950 55.803 0.047 0.000 0.910 41 Q CB -0.337 28.413 28.738 0.020 0.000 0.980 41 Q HN 0.571 8.841 8.270 -0.000 0.000 0.491 42 A N 2.223 125.083 122.820 0.067 0.000 2.537 42 A HA 0.178 4.499 4.320 0.002 0.000 0.260 42 A C 0.550 178.176 177.584 0.069 0.000 1.082 42 A CA 0.410 52.482 52.037 0.059 0.000 0.765 42 A CB -0.153 18.875 19.000 0.046 0.000 1.019 42 A HN 0.224 8.374 8.150 -0.000 0.000 0.507 43 T N 0.457 115.031 114.554 0.033 0.000 2.930 43 T HA 0.671 5.023 4.350 0.002 0.000 0.290 43 T C -0.694 173.944 174.700 -0.104 0.000 1.052 43 T CA -0.759 61.296 62.100 -0.075 0.000 1.017 43 T CB 1.525 70.366 68.868 -0.044 0.000 1.137 43 T HN 0.897 9.137 8.240 -0.000 0.000 0.511 44 N N 0.256 118.842 118.700 -0.190 0.000 2.455 44 N HA 0.463 5.205 4.740 0.002 0.000 0.285 44 N C -1.719 173.715 175.510 -0.126 0.000 1.080 44 N CA -0.731 52.255 53.050 -0.106 0.000 0.932 44 N CB 1.568 40.020 38.487 -0.058 0.000 1.610 44 N HN 0.515 8.895 8.380 -0.000 0.000 0.493 45 R N 2.229 122.683 120.500 -0.076 0.000 2.207 45 R HA 0.429 4.770 4.340 0.002 0.000 0.334 45 R C -0.011 176.272 176.300 -0.029 0.000 1.013 45 R CA -0.586 55.480 56.100 -0.056 0.000 0.858 45 R CB 0.229 30.509 30.300 -0.032 0.000 1.094 45 R HN 0.604 8.874 8.270 -0.000 0.000 0.457 46 N N -0.000 118.685 118.700 -0.024 0.000 2.327 46 N HA 0.154 4.895 4.740 0.002 0.000 0.285 46 N C 0.916 176.427 175.510 0.002 0.000 1.299 46 N CA -0.017 53.030 53.050 -0.005 0.000 0.944 46 N CB 0.152 38.641 38.487 0.004 0.000 1.067 46 N HN 0.355 8.735 8.380 -0.000 0.000 0.514 47 T N -0.635 113.925 114.554 0.009 0.000 2.901 47 T HA -0.040 4.312 4.350 0.002 0.000 0.252 47 T C 0.173 174.881 174.700 0.013 0.000 1.035 47 T CA 0.864 62.970 62.100 0.011 0.000 1.142 47 T CB -0.171 68.704 68.868 0.011 0.000 0.869 47 T HN 0.362 8.602 8.240 -0.000 0.000 0.442 48 D N 1.407 121.818 120.400 0.018 0.000 2.639 48 D HA 0.252 4.894 4.640 0.002 0.000 0.233 48 D C 0.762 177.075 176.300 0.022 0.000 1.161 48 D CA -0.248 53.764 54.000 0.019 0.000 1.003 48 D CB -0.528 40.284 40.800 0.020 0.000 1.034 48 D HN 0.412 8.782 8.370 -0.000 0.000 0.514 49 G N 2.297 111.110 108.800 0.020 0.000 2.424 49 G HA2 -0.250 3.712 3.960 0.002 0.000 0.294 49 G HA3 -0.250 3.712 3.960 0.002 0.000 0.294 49 G C 0.260 175.183 174.900 0.037 0.000 0.939 49 G CA 0.901 46.017 45.100 0.026 0.000 1.143 49 G HN 0.470 8.760 8.290 -0.000 0.000 0.507 50 S N -0.735 114.984 115.700 0.032 0.000 2.503 50 S HA 0.888 5.359 4.470 0.002 0.000 0.301 50 S C 0.058 174.658 174.600 0.000 0.000 1.087 50 S CA 0.194 58.419 58.200 0.041 0.000 1.042 50 S CB 1.669 64.897 63.200 0.047 0.000 1.043 50 S HN 0.647 8.957 8.310 -0.000 0.000 0.489 51 T N 2.917 117.460 114.554 -0.018 0.000 2.982 51 T HA 0.427 4.779 4.350 0.002 0.000 0.321 51 T C -2.055 172.460 174.700 -0.308 0.000 1.229 51 T CA -0.867 61.093 62.100 -0.233 0.000 1.044 51 T CB 1.495 70.148 68.868 -0.357 0.000 1.184 51 T HN 0.433 8.673 8.240 -0.000 0.000 0.477 52 D N 1.367 121.522 120.400 -0.409 0.000 2.391 52 D HA 0.540 5.182 4.640 0.002 0.000 0.245 52 D C -1.012 175.070 176.300 -0.363 0.000 1.069 52 D CA -0.129 53.750 54.000 -0.202 0.000 0.831 52 D CB 0.997 41.766 40.800 -0.051 0.000 1.204 52 D HN 0.396 8.766 8.370 -0.000 0.000 0.503 53 Y N 0.489 120.851 120.300 0.103 0.000 2.509 53 Y HA 0.555 5.107 4.550 0.002 0.000 0.341 53 Y C 1.385 177.338 175.900 0.088 0.000 1.038 53 Y CA -0.812 57.338 58.100 0.085 0.000 1.089 53 Y CB 1.596 40.102 38.460 0.077 0.000 1.241 53 Y HN 0.563 8.843 8.280 -0.000 0.000 0.468 54 G N 1.523 110.463 108.800 0.234 0.000 2.681 54 G HA2 -0.365 3.597 3.960 0.002 0.000 0.320 54 G HA3 -0.365 3.597 3.960 0.002 0.000 0.320 54 G C 0.875 175.860 174.900 0.140 0.000 1.339 54 G CA 0.302 45.499 45.100 0.162 0.000 0.916 54 G HN 0.997 9.287 8.290 -0.000 0.000 0.559 55 I N -1.126 119.525 120.570 0.135 0.000 2.343 55 I HA -0.264 3.907 4.170 0.002 0.000 0.256 55 I C 1.984 178.161 176.117 0.100 0.000 1.035 55 I CA 2.780 64.164 61.300 0.140 0.000 1.358 55 I CB -0.070 38.018 38.000 0.146 0.000 1.036 55 I HN 0.457 8.667 8.210 -0.000 0.000 0.447 56 L N -0.770 120.519 121.223 0.110 0.000 3.360 56 L HA 0.222 4.564 4.340 0.002 0.000 0.303 56 L C 0.011 177.038 176.870 0.263 0.000 1.218 56 L CA -0.176 54.736 54.840 0.121 0.000 1.059 56 L CB 0.299 42.393 42.059 0.058 0.000 1.468 56 L HN 0.116 8.346 8.230 -0.000 0.000 0.614 57 Q N 1.034 120.958 119.800 0.206 0.000 2.453 57 Q HA -0.185 4.157 4.340 0.002 0.000 0.330 57 Q C -0.266 175.868 176.000 0.224 0.000 1.417 57 Q CA 0.719 56.638 55.803 0.194 0.000 0.902 57 Q CB -1.581 27.249 28.738 0.155 0.000 1.154 57 Q HN 0.373 8.643 8.270 -0.000 0.000 0.395 58 I N 2.082 122.803 120.570 0.252 0.000 2.505 58 I HA -0.027 4.144 4.170 0.002 0.000 0.287 58 I C 1.150 177.464 176.117 0.328 0.000 1.104 58 I CA 0.322 61.768 61.300 0.243 0.000 1.387 58 I CB 0.273 38.409 38.000 0.227 0.000 1.404 58 I HN 0.185 8.395 8.210 -0.000 0.000 0.528 59 N N 4.725 123.637 118.700 0.354 0.000 2.488 59 N HA 0.004 4.745 4.740 0.002 0.000 0.274 59 N C 1.110 176.851 175.510 0.384 0.000 1.111 59 N CA 0.269 53.507 53.050 0.313 0.000 0.974 59 N CB 1.392 40.008 38.487 0.215 0.000 1.089 59 N HN 0.656 9.036 8.380 -0.000 0.000 0.465 60 S N 3.917 119.813 115.700 0.325 0.000 2.419 60 S HA -0.197 4.275 4.470 0.002 0.000 0.235 60 S C 1.728 176.420 174.600 0.154 0.000 1.019 60 S CA 0.840 59.205 58.200 0.274 0.000 0.982 60 S CB -0.213 63.181 63.200 0.325 0.000 0.789 60 S HN 0.763 9.073 8.310 -0.000 0.000 0.490 61 R N -1.033 119.557 120.500 0.150 0.000 2.235 61 R HA 0.058 4.400 4.340 0.002 0.000 0.213 61 R C 1.159 177.368 176.300 -0.152 0.000 1.059 61 R CA 1.369 57.487 56.100 0.031 0.000 0.997 61 R CB -0.068 30.293 30.300 0.101 0.000 0.884 61 R HN 0.610 8.880 8.270 -0.000 0.000 0.462 62 W N -2.659 118.459 121.300 -0.304 0.000 3.178 62 W HA 0.216 4.876 4.660 0.001 0.000 0.241 62 W C 1.053 177.037 176.519 -0.892 0.000 1.122 62 W CA -0.397 56.509 57.345 -0.732 0.000 1.595 62 W CB -0.264 28.498 29.460 -1.163 0.000 0.918 62 W HN 0.003 8.183 8.180 -0.000 0.000 0.700 63 W N -0.382 121.063 121.300 0.242 0.000 2.699 63 W HA 0.217 4.878 4.660 0.001 0.000 0.265 63 W C 1.022 177.603 176.519 0.102 0.000 1.210 63 W CA 0.535 57.972 57.345 0.153 0.000 1.414 63 W CB -0.540 29.000 29.460 0.135 0.000 1.043 63 W HN -0.305 7.875 8.180 -0.000 0.000 0.599 64 c N -0.506 118.249 118.600 0.258 0.000 3.161 64 c HA 0.657 5.228 4.570 0.002 0.000 0.330 64 c C -0.466 173.676 174.090 0.086 0.000 1.396 64 c CA -1.078 55.341 56.329 0.151 0.000 1.536 64 c CB 1.159 43.755 42.510 0.144 0.000 1.978 64 c HN 0.182 8.412 8.230 -0.000 0.000 0.454 65 N N 0.877 119.601 118.700 0.040 0.000 2.284 65 N HA 0.460 5.202 4.740 0.002 0.000 0.300 65 N C -1.211 174.299 175.510 -0.002 0.000 1.047 65 N CA -0.069 52.992 53.050 0.018 0.000 0.821 65 N CB 1.800 40.287 38.487 -0.001 0.000 1.337 65 N HN 0.941 9.321 8.380 -0.000 0.000 0.482 66 D N 1.085 121.495 120.400 0.016 0.000 2.673 66 D HA 0.189 4.831 4.640 0.002 0.000 0.278 66 D C 0.383 176.693 176.300 0.018 0.000 1.393 66 D CA -0.412 53.590 54.000 0.002 0.000 0.805 66 D CB -0.515 40.312 40.800 0.044 0.000 1.110 66 D HN 0.704 9.074 8.370 -0.000 0.000 0.476 67 G N 1.854 110.659 108.800 0.008 0.000 2.329 67 G HA2 -0.246 3.715 3.960 0.002 0.000 0.204 67 G HA3 -0.246 3.715 3.960 0.002 0.000 0.204 67 G C 0.436 175.345 174.900 0.015 0.000 0.435 67 G CA 0.881 45.984 45.100 0.005 0.000 0.977 67 G HN 0.771 9.061 8.290 -0.000 0.000 0.366 68 R N -0.613 119.894 120.500 0.012 0.000 1.569 68 R HA -0.058 4.283 4.340 0.002 0.000 0.032 68 R C 0.459 176.764 176.300 0.008 0.000 0.811 68 R CA 0.871 56.980 56.100 0.015 0.000 3.393 68 R CB -0.661 29.659 30.300 0.032 0.000 0.779 68 R HN 0.857 9.127 8.270 -0.000 0.000 0.572 69 T N 1.275 115.831 114.554 0.004 0.000 2.728 69 T HA 0.349 4.701 4.350 0.002 0.000 0.296 69 T C -2.069 172.611 174.700 -0.033 0.000 0.940 69 T CA -1.633 60.461 62.100 -0.010 0.000 1.013 69 T CB 1.571 70.437 68.868 -0.003 0.000 0.912 69 T HN -0.030 8.210 8.240 -0.000 0.000 0.484 70 P HA -0.182 4.238 4.420 -0.000 0.000 0.219 70 P C 1.518 178.777 177.300 -0.069 0.000 1.147 70 P CA 1.231 64.305 63.100 -0.043 0.000 0.821 70 P CB -0.031 31.648 31.700 -0.034 0.000 0.771 71 G N -1.322 107.424 108.800 -0.091 0.000 2.688 71 G HA2 -0.044 3.917 3.960 0.002 0.000 0.214 71 G HA3 -0.044 3.917 3.960 0.002 0.000 0.214 71 G C 0.115 174.913 174.900 -0.171 0.000 1.211 71 G CA 0.623 45.634 45.100 -0.149 0.000 0.853 71 G HN 0.342 8.633 8.290 -0.000 0.000 0.591 72 S N 0.440 116.046 115.700 -0.157 0.000 4.285 72 S HA -0.226 4.245 4.470 0.002 0.000 0.181 72 S C 1.377 175.888 174.600 -0.148 0.000 0.439 72 S CA 1.073 59.192 58.200 -0.135 0.000 1.314 72 S CB -0.477 62.682 63.200 -0.069 0.000 1.972 72 S HN 0.593 8.903 8.310 -0.000 0.000 0.313 73 R N 2.922 123.296 120.500 -0.209 0.000 2.189 73 R HA 0.192 4.533 4.340 0.002 0.000 0.203 73 R C 0.854 177.083 176.300 -0.118 0.000 1.012 73 R CA 0.313 56.295 56.100 -0.196 0.000 1.015 73 R CB -0.110 29.996 30.300 -0.323 0.000 0.938 73 R HN 0.717 8.987 8.270 -0.000 0.000 0.472 74 N N 1.002 119.653 118.700 -0.082 0.000 2.671 74 N HA -0.155 4.587 4.740 0.002 0.000 0.261 74 N C 0.250 175.772 175.510 0.021 0.000 1.053 74 N CA 0.207 53.256 53.050 -0.002 0.000 0.732 74 N CB -0.468 38.018 38.487 -0.002 0.000 0.887 74 N HN 0.116 8.496 8.380 -0.000 0.000 0.546 75 L N -1.161 120.078 121.223 0.026 0.000 2.156 75 L HA -0.044 4.298 4.340 0.002 0.000 0.208 75 L C 2.322 179.322 176.870 0.218 0.000 1.095 75 L CA 1.073 55.972 54.840 0.098 0.000 0.770 75 L CB -0.993 41.105 42.059 0.065 0.000 0.914 75 L HN 0.539 8.769 8.230 -0.000 0.000 0.439 76 c N -0.339 118.438 118.600 0.295 0.000 2.522 76 c HA 0.040 4.611 4.570 0.002 0.000 0.271 76 c C 1.440 175.614 174.090 0.140 0.000 1.425 76 c CA -0.127 56.351 56.329 0.249 0.000 1.751 76 c CB -1.728 40.953 42.510 0.285 0.000 1.775 76 c HN 0.752 8.982 8.230 -0.000 0.000 0.557 77 N N 0.610 119.378 118.700 0.113 0.000 2.688 77 N HA -0.205 4.537 4.740 0.002 0.000 0.258 77 N C -0.494 175.047 175.510 0.052 0.000 1.016 77 N CA 1.170 54.259 53.050 0.065 0.000 0.747 77 N CB -1.228 37.289 38.487 0.052 0.000 0.895 77 N HN 0.738 9.118 8.380 -0.000 0.000 0.543 78 I N -4.353 116.251 120.570 0.057 0.000 3.195 78 I HA 0.765 4.937 4.170 0.002 0.000 0.313 78 I C -2.784 173.346 176.117 0.022 0.000 1.237 78 I CA -2.699 58.622 61.300 0.036 0.000 0.963 78 I CB 2.387 40.411 38.000 0.039 0.000 1.278 78 I HN -0.221 7.989 8.210 -0.000 0.000 0.460 79 P HA 0.340 4.760 4.420 -0.000 0.000 0.293 79 P C 0.240 177.494 177.300 -0.075 0.000 1.313 79 P CA -0.443 62.636 63.100 -0.034 0.000 0.787 79 P CB 1.197 32.876 31.700 -0.036 0.000 0.910 80 c N 1.646 120.168 118.600 -0.129 0.000 2.396 80 c HA -0.185 4.387 4.570 0.002 0.000 0.277 80 c C 2.601 176.488 174.090 -0.338 0.000 1.231 80 c CA 2.171 58.321 56.329 -0.299 0.000 1.775 80 c CB -1.860 40.327 42.510 -0.539 0.000 2.036 80 c HN 0.640 8.870 8.230 -0.000 0.000 0.484 81 S N 1.528 117.079 115.700 -0.247 0.000 2.500 81 S HA -0.035 4.436 4.470 0.002 0.000 0.239 81 S C 1.822 176.365 174.600 -0.096 0.000 0.989 81 S CA 1.121 59.219 58.200 -0.169 0.000 0.951 81 S CB -0.457 62.680 63.200 -0.104 0.000 0.759 81 S HN 0.694 9.004 8.310 -0.000 0.000 0.523 82 A N 1.570 124.344 122.820 -0.077 0.000 1.972 82 A HA 0.093 4.415 4.320 0.002 0.000 0.219 82 A C 2.000 179.570 177.584 -0.023 0.000 1.169 82 A CA 1.085 53.101 52.037 -0.035 0.000 0.635 82 A CB -0.592 18.396 19.000 -0.020 0.000 0.810 82 A HN 0.467 8.617 8.150 -0.000 0.000 0.446 83 L N -1.017 120.188 121.223 -0.031 0.000 2.478 83 L HA 0.114 4.455 4.340 0.002 0.000 0.223 83 L C 1.498 178.394 176.870 0.044 0.000 1.140 83 L CA 1.156 56.008 54.840 0.019 0.000 0.842 83 L CB -0.528 41.555 42.059 0.041 0.000 0.953 83 L HN 0.355 8.585 8.230 -0.000 0.000 0.452 84 L N -1.856 119.373 121.223 0.010 0.000 2.818 84 L HA 0.203 4.544 4.340 0.002 0.000 0.243 84 L C 0.304 177.181 176.870 0.012 0.000 1.185 84 L CA -0.065 54.795 54.840 0.034 0.000 0.988 84 L CB 0.004 42.085 42.059 0.037 0.000 1.292 84 L HN -0.026 8.204 8.230 -0.000 0.000 0.519 85 S N -1.363 114.339 115.700 0.004 0.000 2.472 85 S HA 0.210 4.681 4.470 0.002 0.000 0.303 85 S C 1.163 175.761 174.600 -0.003 0.000 1.099 85 S CA -0.580 57.616 58.200 -0.006 0.000 1.077 85 S CB 1.937 65.132 63.200 -0.008 0.000 1.031 85 S HN 0.078 8.388 8.310 -0.000 0.000 0.487 86 S N 1.435 117.120 115.700 -0.025 0.000 2.484 86 S HA -0.171 4.300 4.470 0.002 0.000 0.250 86 S C 0.436 175.054 174.600 0.030 0.000 0.995 86 S CA 1.321 59.496 58.200 -0.042 0.000 0.967 86 S CB -0.791 62.353 63.200 -0.094 0.000 0.752 86 S HN 0.904 9.214 8.310 -0.000 0.000 0.517 87 D N 1.067 121.479 120.400 0.020 0.000 2.393 87 D HA 0.183 4.825 4.640 0.002 0.000 0.232 87 D C 0.854 177.156 176.300 0.002 0.000 1.192 87 D CA -0.340 53.672 54.000 0.021 0.000 0.882 87 D CB 0.036 40.844 40.800 0.014 0.000 1.038 87 D HN 0.321 8.691 8.370 -0.000 0.000 0.499 88 I N 0.775 121.336 120.570 -0.015 0.000 3.001 88 I HA -0.174 3.998 4.170 0.002 0.000 0.268 88 I C 0.629 176.635 176.117 -0.185 0.000 1.267 88 I CA 0.629 61.882 61.300 -0.080 0.000 1.472 88 I CB -0.114 37.817 38.000 -0.114 0.000 1.089 88 I HN 0.186 8.396 8.210 -0.000 0.000 0.468 89 T N 1.545 115.993 114.554 -0.178 0.000 3.139 89 T HA 0.026 4.378 4.350 0.002 0.000 0.267 89 T C 1.594 176.252 174.700 -0.069 0.000 1.164 89 T CA 1.156 63.176 62.100 -0.133 0.000 1.075 89 T CB -0.180 68.691 68.868 0.006 0.000 0.904 89 T HN 0.651 8.891 8.240 -0.000 0.000 0.540 90 A N -0.000 122.788 122.820 -0.053 0.000 2.140 90 A HA 0.290 4.611 4.320 0.002 0.000 0.209 90 A C 2.390 179.960 177.584 -0.024 0.000 1.181 90 A CA 0.292 52.314 52.037 -0.024 0.000 0.824 90 A CB 0.043 19.040 19.000 -0.005 0.000 0.879 90 A HN 0.380 8.530 8.150 -0.000 0.000 0.480 91 S N -0.089 115.587 115.700 -0.041 0.000 2.362 91 S HA -0.071 4.401 4.470 0.002 0.000 0.221 91 S C 1.881 176.426 174.600 -0.092 0.000 1.032 91 S CA 1.387 59.569 58.200 -0.028 0.000 0.973 91 S CB -0.299 62.896 63.200 -0.009 0.000 0.849 91 S HN 0.304 8.614 8.310 -0.000 0.000 0.465 92 V N 3.255 123.063 119.914 -0.177 0.000 2.295 92 V HA -0.162 3.959 4.120 0.002 0.000 0.246 92 V C 2.284 178.235 176.094 -0.239 0.000 1.049 92 V CA 1.451 63.585 62.300 -0.276 0.000 1.024 92 V CB -0.785 30.830 31.823 -0.345 0.000 0.648 92 V HN 0.462 8.652 8.190 -0.000 0.000 0.447 93 N N -0.514 118.092 118.700 -0.157 0.000 2.149 93 N HA -0.223 4.518 4.740 0.002 0.000 0.188 93 N C 1.905 177.364 175.510 -0.085 0.000 1.019 93 N CA 1.972 54.955 53.050 -0.113 0.000 0.857 93 N CB -0.302 38.152 38.487 -0.055 0.000 0.997 93 N HN 0.588 8.968 8.380 -0.000 0.000 0.426 94 c N 0.570 119.138 118.600 -0.054 0.000 2.505 94 c HA 0.250 4.821 4.570 0.002 0.000 0.279 94 c C 2.863 176.919 174.090 -0.057 0.000 1.316 94 c CA 0.713 57.032 56.329 -0.017 0.000 1.720 94 c CB -1.141 41.388 42.510 0.031 0.000 2.050 94 c HN 0.461 8.691 8.230 -0.000 0.000 0.493 95 A N 1.061 123.861 122.820 -0.032 0.000 1.903 95 A HA -0.271 4.051 4.320 0.002 0.000 0.219 95 A C 2.119 179.766 177.584 0.104 0.000 1.191 95 A CA 2.236 54.340 52.037 0.111 0.000 0.638 95 A CB -0.698 18.267 19.000 -0.059 0.000 0.823 95 A HN 0.781 8.931 8.150 -0.000 0.000 0.451 96 K N -0.597 119.735 120.400 -0.114 0.000 2.360 96 K HA -0.114 4.208 4.320 0.002 0.000 0.201 96 K C 1.978 178.615 176.600 0.062 0.000 1.046 96 K CA 1.406 57.606 56.287 -0.144 0.000 0.945 96 K CB -0.065 32.068 32.500 -0.611 0.000 0.750 96 K HN 0.601 8.851 8.250 -0.000 0.000 0.464 97 K N 1.039 121.443 120.400 0.005 0.000 2.323 97 K HA 0.055 4.377 4.320 0.002 0.000 0.197 97 K C 1.671 178.240 176.600 -0.051 0.000 1.043 97 K CA 0.287 56.603 56.287 0.048 0.000 0.997 97 K CB 0.270 32.824 32.500 0.089 0.000 0.807 97 K HN 0.003 8.253 8.250 -0.000 0.000 0.497 98 I N 0.378 120.791 120.570 -0.262 0.000 2.185 98 I HA -0.224 3.948 4.170 0.002 0.000 0.235 98 I C 2.150 178.128 176.117 -0.231 0.000 1.069 98 I CA 0.611 61.525 61.300 -0.643 0.000 1.354 98 I CB -0.315 37.114 38.000 -0.952 0.000 1.093 98 I HN -0.125 8.085 8.210 -0.000 0.000 0.411 99 V N 0.579 120.527 119.914 0.058 0.000 2.277 99 V HA -0.364 3.758 4.120 0.002 0.000 0.253 99 V C 2.402 178.581 176.094 0.142 0.000 1.067 99 V CA 2.359 64.767 62.300 0.180 0.000 1.047 99 V CB -0.607 31.468 31.823 0.420 0.000 0.649 99 V HN 0.406 8.596 8.190 -0.000 0.000 0.447 100 S N -1.157 114.652 115.700 0.181 0.000 2.584 100 S HA -0.112 4.360 4.470 0.002 0.000 0.240 100 S C 0.624 175.291 174.600 0.111 0.000 0.975 100 S CA 0.824 59.117 58.200 0.155 0.000 0.949 100 S CB -0.361 62.948 63.200 0.182 0.000 0.761 100 S HN 0.746 9.056 8.310 -0.000 0.000 0.536 101 D N -0.463 119.991 120.400 0.090 0.000 2.505 101 D HA 0.513 5.155 4.640 0.002 0.000 0.250 101 D C 0.739 177.079 176.300 0.066 0.000 1.164 101 D CA 0.563 54.626 54.000 0.105 0.000 0.870 101 D CB 0.565 41.473 40.800 0.180 0.000 1.160 101 D HN 0.100 8.470 8.370 -0.000 0.000 0.549 102 G N 4.506 113.342 108.800 0.060 0.000 2.629 102 G HA2 -0.428 3.533 3.960 0.002 0.000 0.313 102 G HA3 -0.428 3.533 3.960 0.002 0.000 0.313 102 G C 0.999 175.917 174.900 0.029 0.000 1.217 102 G CA 0.343 45.468 45.100 0.042 0.000 0.994 102 G HN 0.759 9.049 8.290 -0.000 0.000 0.549 103 N N 3.078 121.782 118.700 0.006 0.000 2.653 103 N HA -0.126 4.615 4.740 0.002 0.000 0.207 103 N C 1.713 177.210 175.510 -0.021 0.000 1.074 103 N CA 2.174 55.221 53.050 -0.006 0.000 0.951 103 N CB -0.787 37.671 38.487 -0.049 0.000 0.956 103 N HN 2.258 10.638 8.380 -0.000 0.000 0.457 104 G N 1.650 110.446 108.800 -0.007 0.000 2.602 104 G HA2 -0.391 3.570 3.960 0.002 0.000 0.317 104 G HA3 -0.391 3.570 3.960 0.002 0.000 0.317 104 G C 0.593 175.333 174.900 -0.267 0.000 1.327 104 G CA 0.665 45.738 45.100 -0.045 0.000 0.971 104 G HN 0.345 8.635 8.290 -0.000 0.000 0.540 105 M N 1.418 120.594 119.600 -0.706 0.000 2.686 105 M HA 0.032 4.514 4.480 0.002 0.000 0.246 105 M C 1.908 177.965 176.300 -0.404 0.000 1.096 105 M CA 0.977 55.796 55.300 -0.802 0.000 1.076 105 M CB -0.467 30.827 32.600 -2.176 0.000 1.504 105 M HN 0.547 8.837 8.290 -0.000 0.000 0.524 106 N N -0.048 118.567 118.700 -0.141 0.000 2.521 106 N HA 0.023 4.765 4.740 0.002 0.000 0.188 106 N C 1.168 176.717 175.510 0.065 0.000 1.146 106 N CA 0.281 53.471 53.050 0.234 0.000 0.893 106 N CB 0.122 38.753 38.487 0.240 0.000 0.975 106 N HN 0.278 8.658 8.380 -0.000 0.000 0.451 107 A N -0.182 122.573 122.820 -0.108 0.000 2.267 107 A HA 0.061 4.383 4.320 0.002 0.000 0.213 107 A C 0.139 177.428 177.584 -0.492 0.000 1.192 107 A CA -0.244 51.587 52.037 -0.343 0.000 0.851 107 A CB 0.130 18.782 19.000 -0.579 0.000 0.881 107 A HN 0.354 8.504 8.150 -0.000 0.000 0.494 108 W N 0.604 121.865 121.300 -0.064 0.000 1.967 108 W HA 0.271 4.932 4.660 0.003 0.000 0.296 108 W C 1.187 177.747 176.519 0.068 0.000 0.817 108 W CA -0.859 56.475 57.345 -0.018 0.000 1.981 108 W CB 0.468 29.898 29.460 -0.050 0.000 2.207 108 W HN 0.119 8.299 8.180 -0.000 0.000 0.374 109 V N 2.776 122.779 119.914 0.149 0.000 2.396 109 V HA -0.390 3.731 4.120 0.002 0.000 0.268 109 V C 1.742 177.914 176.094 0.131 0.000 1.129 109 V CA 3.154 65.522 62.300 0.113 0.000 1.118 109 V CB -0.185 31.669 31.823 0.051 0.000 0.707 109 V HN 0.341 8.531 8.190 -0.000 0.000 0.458 110 A N -2.419 120.507 122.820 0.177 0.000 2.218 110 A HA 0.057 4.379 4.320 0.002 0.000 0.209 110 A C 1.666 179.324 177.584 0.123 0.000 1.168 110 A CA 0.674 52.782 52.037 0.119 0.000 0.804 110 A CB -0.650 18.448 19.000 0.163 0.000 0.834 110 A HN 0.952 9.102 8.150 -0.000 0.000 0.482 111 W N 0.131 121.448 121.300 0.028 0.000 2.588 111 W HA 0.210 4.870 4.660 0.001 0.000 0.277 111 W C 0.918 177.419 176.519 -0.030 0.000 1.221 111 W CA 0.227 57.555 57.345 -0.028 0.000 1.355 111 W CB 0.304 29.721 29.460 -0.071 0.000 1.083 111 W HN 0.020 8.200 8.180 -0.000 0.000 0.581 112 R N 2.343 122.917 120.500 0.123 0.000 2.825 112 R HA 0.177 4.519 4.340 0.002 0.000 0.261 112 R C -0.525 175.696 176.300 -0.132 0.000 1.341 112 R CA 0.468 56.486 56.100 -0.137 0.000 1.353 112 R CB -1.011 29.396 30.300 0.179 0.000 1.191 112 R HN 0.420 8.690 8.270 -0.000 0.000 0.590 113 N N 0.201 118.759 118.700 -0.237 0.000 2.458 113 N HA -0.079 4.662 4.740 0.002 0.000 0.335 113 N C 0.447 175.799 175.510 -0.264 0.000 1.583 113 N CA -0.097 52.841 53.050 -0.186 0.000 3.106 113 N CB 0.165 38.584 38.487 -0.113 0.000 1.647 113 N HN 0.281 8.661 8.380 -0.000 0.000 1.132 114 R N -0.637 119.655 120.500 -0.346 0.000 2.612 114 R HA 0.365 4.706 4.340 0.002 0.000 0.260 114 R C 0.522 176.613 176.300 -0.348 0.000 0.943 114 R CA 0.598 56.425 56.100 -0.455 0.000 1.036 114 R CB 0.850 30.653 30.300 -0.828 0.000 1.520 114 R HN 0.182 8.452 8.270 -0.000 0.000 0.563 115 c N 0.255 118.607 118.600 -0.414 0.000 3.919 115 c HA 0.228 4.800 4.570 0.002 0.000 0.422 115 c C 0.782 174.556 174.090 -0.526 0.000 1.533 115 c CA -0.689 55.449 56.329 -0.319 0.000 2.014 115 c CB 0.274 42.646 42.510 -0.230 0.000 2.967 115 c HN 0.183 8.413 8.230 -0.000 0.000 0.692 116 K N 1.752 121.601 120.400 -0.918 0.000 2.412 116 K HA 0.418 4.739 4.320 0.002 0.000 0.281 116 K C 1.276 177.657 176.600 -0.364 0.000 1.027 116 K CA 1.294 57.073 56.287 -0.847 0.000 0.989 116 K CB 0.050 31.972 32.500 -0.965 0.000 0.935 116 K HN 0.575 8.825 8.250 -0.000 0.000 0.475 117 G N 2.332 111.015 108.800 -0.194 0.000 2.253 117 G HA2 -0.325 3.637 3.960 0.002 0.000 0.251 117 G HA3 -0.325 3.637 3.960 0.002 0.000 0.251 117 G C 0.281 175.140 174.900 -0.067 0.000 0.998 117 G CA 0.623 45.659 45.100 -0.106 0.000 0.621 117 G HN 0.899 9.189 8.290 -0.000 0.000 0.524 118 T N -1.642 112.875 114.554 -0.061 0.000 2.880 118 T HA 0.549 4.901 4.350 0.002 0.000 0.279 118 T C -0.155 174.573 174.700 0.047 0.000 0.990 118 T CA 0.286 62.387 62.100 0.001 0.000 0.938 118 T CB 1.386 70.276 68.868 0.037 0.000 1.206 118 T HN 0.017 8.257 8.240 -0.000 0.000 0.573 119 D N 1.239 121.676 120.400 0.061 0.000 2.741 119 D HA 0.285 4.926 4.640 0.002 0.000 0.233 119 D C 1.719 178.103 176.300 0.139 0.000 1.160 119 D CA -0.269 53.772 54.000 0.069 0.000 1.003 119 D CB 0.050 40.864 40.800 0.022 0.000 1.064 119 D HN 0.497 8.867 8.370 -0.000 0.000 0.503 120 V N -0.233 119.815 119.914 0.224 0.000 2.250 120 V HA -0.339 3.783 4.120 0.002 0.000 0.250 120 V C 1.845 178.171 176.094 0.387 0.000 1.060 120 V CA 1.341 63.881 62.300 0.401 0.000 1.030 120 V CB -0.742 31.248 31.823 0.278 0.000 0.643 120 V HN 0.276 8.466 8.190 -0.000 0.000 0.445 121 Q N 1.053 120.989 119.800 0.225 0.000 2.285 121 Q HA 0.254 4.596 4.340 0.002 0.000 0.191 121 Q C 1.145 177.225 176.000 0.133 0.000 0.860 121 Q CA 0.822 56.730 55.803 0.176 0.000 1.015 121 Q CB -0.686 28.125 28.738 0.121 0.000 1.118 121 Q HN 0.835 9.105 8.270 -0.000 0.000 0.455 122 A N -1.947 120.954 122.820 0.134 0.000 2.141 122 A HA 0.127 4.448 4.320 0.002 0.000 0.201 122 A C 1.217 178.806 177.584 0.008 0.000 1.344 122 A CA -0.316 51.728 52.037 0.013 0.000 0.971 122 A CB -0.519 18.422 19.000 -0.098 0.000 1.035 122 A HN 0.583 8.733 8.150 -0.000 0.000 0.480 123 W N 0.510 121.855 121.300 0.075 0.000 2.342 123 W HA -0.076 4.586 4.660 0.002 0.000 0.297 123 W C 1.765 178.321 176.519 0.062 0.000 1.213 123 W CA 1.317 58.716 57.345 0.090 0.000 1.251 123 W CB -0.057 29.477 29.460 0.123 0.000 1.136 123 W HN 0.229 8.409 8.180 -0.000 0.000 0.526 124 I N -0.188 120.545 120.570 0.273 0.000 2.876 124 I HA -0.072 4.099 4.170 0.002 0.000 0.264 124 I C 0.891 177.062 176.117 0.089 0.000 1.204 124 I CA 0.448 61.843 61.300 0.158 0.000 1.485 124 I CB -0.248 37.843 38.000 0.151 0.000 1.103 124 I HN -0.315 7.895 8.210 -0.000 0.000 0.446 125 R N 1.310 121.853 120.500 0.071 0.000 2.316 125 R HA 0.256 4.597 4.340 0.002 0.000 0.314 125 R C 0.826 177.137 176.300 0.019 0.000 1.069 125 R CA 0.718 56.839 56.100 0.036 0.000 0.959 125 R CB 0.333 30.645 30.300 0.020 0.000 0.987 125 R HN 0.423 8.693 8.270 -0.000 0.000 0.446 126 G N 1.397 110.206 108.800 0.015 0.000 2.218 126 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 126 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 126 G C 0.672 175.577 174.900 0.008 0.000 0.994 126 G CA -0.095 45.009 45.100 0.008 0.000 0.637 126 G HN 0.614 8.904 8.290 -0.000 0.000 0.505 127 c N 1.812 120.419 118.600 0.011 0.000 2.509 127 c HA 0.515 5.087 4.570 0.002 0.000 0.301 127 c C 1.239 175.328 174.090 -0.001 0.000 1.317 127 c CA -0.129 56.201 56.329 0.003 0.000 1.667 127 c CB -1.400 41.110 42.510 0.001 0.000 1.717 127 c HN 0.556 8.786 8.230 -0.000 0.000 0.595 128 R N -0.168 120.333 120.500 0.002 0.000 2.823 128 R HA -0.111 4.230 4.340 0.002 0.000 0.294 128 R C -0.851 175.450 176.300 0.002 0.000 0.952 128 R CA 0.692 56.793 56.100 0.001 0.000 0.695 128 R CB -1.869 28.430 30.300 -0.001 0.000 1.795 128 R HN 0.658 8.928 8.270 -0.000 0.000 0.468 129 L N 0.000 121.227 121.223 0.007 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 8.230 8.230 -0.000 0.000 0.502