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 1spy_13_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDS 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 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 D N 1.821 122.232 120.400 0.018 0.000 4.733 2 D HA -0.115 4.533 4.640 0.013 0.000 0.239 2 D C -2.039 174.271 176.300 0.017 0.000 1.075 2 D CA 0.799 54.807 54.000 0.013 0.000 1.258 2 D CB 0.415 41.218 40.800 0.005 0.000 0.761 2 D HN -0.235 8.146 8.370 0.019 0.000 0.378 3 D N 1.571 121.988 120.400 0.029 0.000 2.687 3 D HA 0.094 4.740 4.640 0.010 0.000 0.264 3 D C 0.882 177.156 176.300 -0.043 0.000 1.091 3 D CA -1.049 52.969 54.000 0.029 0.000 1.123 3 D CB 2.010 42.897 40.800 0.145 0.000 1.407 3 D HN -0.268 8.122 8.370 0.035 0.000 0.591 4 I N -5.718 114.745 120.570 -0.177 0.000 2.286 4 I HA -0.282 3.771 4.170 -0.194 0.000 0.245 4 I C 1.061 176.991 176.117 -0.311 0.000 1.104 4 I CA 2.440 63.554 61.300 -0.310 0.000 1.397 4 I CB -0.197 37.500 38.000 -0.505 0.000 1.072 4 I HN 0.075 8.170 8.210 -0.192 0.000 0.417 5 Y N -2.105 118.166 120.300 -0.048 0.000 2.384 5 Y HA -0.357 4.149 4.550 -0.074 0.000 0.289 5 Y C 2.000 177.860 175.900 -0.066 0.000 1.152 5 Y CA 2.525 60.587 58.100 -0.064 0.000 1.258 5 Y CB -1.446 36.975 38.460 -0.064 0.000 0.979 5 Y HN -0.239 7.705 8.280 -0.616 -0.034 0.549 6 K N -2.115 118.327 120.400 0.070 0.000 2.062 6 K HA -0.327 4.009 4.320 0.028 0.000 0.205 6 K C 1.460 178.053 176.600 -0.012 0.000 1.051 6 K CA 2.546 58.848 56.287 0.025 0.000 0.941 6 K CB -0.252 32.263 32.500 0.024 0.000 0.719 6 K HN -0.535 7.697 8.250 0.062 0.055 0.440 7 A N -1.693 121.106 122.820 -0.034 0.000 2.121 7 A HA -0.117 4.338 4.320 -0.030 -0.152 0.218 7 A C 1.482 179.039 177.584 -0.046 0.000 1.154 7 A CA 2.199 54.211 52.037 -0.042 0.000 0.679 7 A CB -0.990 17.975 19.000 -0.058 0.000 0.795 7 A HN -0.502 7.534 8.150 -0.047 0.086 0.458 8 A N -1.403 121.386 122.820 -0.053 0.000 1.883 8 A HA -0.256 4.028 4.320 -0.060 0.000 0.217 8 A C 1.913 179.462 177.584 -0.059 0.000 1.186 8 A CA 3.157 55.159 52.037 -0.058 0.000 0.624 8 A CB -0.767 18.200 19.000 -0.054 0.000 0.822 8 A HN -0.446 7.518 8.150 -0.049 0.157 0.444 9 V N -2.608 117.268 119.914 -0.062 0.000 2.591 9 V HA -0.316 3.753 4.120 -0.085 0.000 0.249 9 V C 1.821 177.897 176.094 -0.030 0.000 1.053 9 V CA 2.409 64.669 62.300 -0.067 0.000 1.068 9 V CB -0.431 31.341 31.823 -0.084 0.000 0.689 9 V HN -0.515 7.642 8.190 -0.054 0.000 0.462 10 E N -0.487 119.700 120.200 -0.023 0.000 2.118 10 E HA -0.430 3.919 4.350 -0.002 0.000 0.195 10 E C 1.485 178.082 176.600 -0.005 0.000 0.992 10 E CA 3.327 59.721 56.400 -0.010 0.000 0.804 10 E CB -0.099 29.594 29.700 -0.012 0.000 0.741 10 E HN -0.661 7.607 8.360 -0.027 0.076 0.458 11 Q N -3.264 116.529 119.800 -0.012 0.000 2.079 11 Q HA -0.213 4.125 4.340 -0.003 0.000 0.200 11 Q C 0.967 176.972 176.000 0.008 0.000 0.974 11 Q CA 1.569 57.369 55.803 -0.005 0.000 0.840 11 Q CB 0.627 29.357 28.738 -0.013 0.000 0.898 11 Q HN -0.767 7.481 8.270 -0.021 0.010 0.430 12 L N -0.432 120.796 121.223 0.009 0.000 2.529 12 L HA -0.270 4.096 4.340 0.043 0.000 0.287 12 L C -0.586 176.309 176.870 0.041 0.000 1.241 12 L CA 0.386 55.246 54.840 0.034 0.000 0.857 12 L CB 0.236 42.314 42.059 0.032 0.000 1.113 12 L HN -0.768 7.380 8.230 -0.005 0.079 0.504 13 T N -1.388 113.197 114.554 0.052 0.000 2.849 13 T HA 0.152 4.525 4.350 0.040 0.000 0.276 13 T C 0.895 175.635 174.700 0.067 0.000 0.971 13 T CA -1.765 60.364 62.100 0.049 0.000 0.949 13 T CB 1.013 69.906 68.868 0.042 0.000 1.093 13 T HN -0.273 8.002 8.240 0.059 0.000 0.545 14 E N -0.218 120.018 120.200 0.060 0.000 2.274 14 E HA -0.279 4.124 4.350 0.088 0.000 0.194 14 E C 1.696 178.343 176.600 0.079 0.000 0.996 14 E CA 3.108 59.551 56.400 0.072 0.000 0.840 14 E CB -0.623 29.110 29.700 0.055 0.000 0.772 14 E HN 0.485 8.874 8.360 0.048 0.000 0.491 15 E N -2.359 117.880 120.200 0.065 0.000 2.285 15 E HA -0.199 4.186 4.350 0.057 0.000 0.194 15 E C 2.286 178.930 176.600 0.074 0.000 0.997 15 E CA 2.032 58.467 56.400 0.059 0.000 0.845 15 E CB -0.769 28.956 29.700 0.040 0.000 0.782 15 E HN 0.326 8.688 8.360 0.056 0.031 0.491 16 Q N -0.026 119.829 119.800 0.092 0.000 2.163 16 Q HA -0.138 4.243 4.340 0.069 0.000 0.198 16 Q C 2.083 178.213 176.000 0.217 0.000 0.954 16 Q CA 2.230 58.103 55.803 0.117 0.000 0.851 16 Q CB -0.102 28.710 28.738 0.122 0.000 0.928 16 Q HN -0.681 7.504 8.270 0.087 0.137 0.459 17 K N 0.590 121.132 120.400 0.237 0.000 1.985 17 K HA -0.378 4.215 4.320 0.455 0.000 0.210 17 K C 2.167 178.998 176.600 0.385 0.000 1.047 17 K CA 3.705 60.214 56.287 0.370 0.000 0.932 17 K CB -0.320 32.361 32.500 0.301 0.000 0.716 17 K HN -0.592 7.764 8.250 0.177 0.000 0.439 18 N N -1.645 117.191 118.700 0.226 0.000 2.132 18 N HA -0.355 4.462 4.740 0.128 0.000 0.191 18 N C 2.305 177.909 175.510 0.156 0.000 1.015 18 N CA 3.166 56.308 53.050 0.152 0.000 0.864 18 N CB -0.434 38.109 38.487 0.093 0.000 1.006 18 N HN -0.549 7.941 8.380 0.183 0.000 0.430 19 E N 0.482 120.767 120.200 0.142 0.000 2.047 19 E HA -0.284 4.096 4.350 0.050 0.000 0.191 19 E C 2.272 178.952 176.600 0.134 0.000 0.987 19 E CA 3.172 59.614 56.400 0.070 0.000 0.799 19 E CB -0.157 29.526 29.700 -0.028 0.000 0.752 19 E HN -0.743 7.603 8.360 0.141 0.099 0.449 20 F N -0.767 119.327 119.950 0.240 0.000 2.186 20 F HA -0.369 4.332 4.527 0.290 0.000 0.299 20 F C 1.905 177.926 175.800 0.369 0.000 1.090 20 F CA 3.019 61.218 58.000 0.331 0.000 1.307 20 F CB 0.104 39.332 39.000 0.379 0.000 1.019 20 F HN -0.487 7.977 8.300 0.389 0.070 0.489 21 K N -0.454 120.265 120.400 0.531 0.000 2.152 21 K HA -0.418 3.831 4.320 -0.119 0.000 0.206 21 K C 2.110 178.800 176.600 0.150 0.000 1.048 21 K CA 3.255 59.595 56.287 0.088 0.000 0.933 21 K CB -0.258 32.149 32.500 -0.155 0.000 0.721 21 K HN 0.420 9.017 8.250 0.578 0.000 0.447 22 A N -1.311 121.604 122.820 0.157 0.000 1.854 22 A HA -0.135 4.220 4.320 0.057 0.000 0.214 22 A C 1.925 179.592 177.584 0.139 0.000 1.192 22 A CA 2.750 54.848 52.037 0.102 0.000 0.611 22 A CB -0.748 18.298 19.000 0.076 0.000 0.832 22 A HN -0.528 7.613 8.150 0.182 0.118 0.442 23 A N -3.197 119.742 122.820 0.198 0.000 2.121 23 A HA -0.231 4.217 4.320 0.214 0.000 0.218 23 A C 0.687 178.467 177.584 0.327 0.000 1.154 23 A CA 2.125 54.309 52.037 0.246 0.000 0.679 23 A CB -0.447 18.692 19.000 0.232 0.000 0.795 23 A HN -0.643 7.627 8.150 0.199 0.000 0.458 24 F N -2.160 117.859 119.950 0.116 0.000 2.317 24 F HA -0.049 4.455 4.527 -0.038 0.000 0.293 24 F C 0.757 176.581 175.800 0.041 0.000 1.085 24 F CA 1.910 59.904 58.000 -0.011 0.000 1.390 24 F CB 1.482 40.384 39.000 -0.162 0.000 1.077 24 F HN -0.345 8.036 8.300 0.394 0.156 0.517 25 D N -0.344 119.999 120.400 -0.096 0.000 2.384 25 D HA -0.189 4.220 4.640 -0.384 0.000 0.222 25 D C 2.127 178.288 176.300 -0.233 0.000 0.976 25 D CA 3.344 57.208 54.000 -0.227 0.000 0.915 25 D CB -0.216 40.537 40.800 -0.079 0.000 0.896 25 D HN -0.197 8.247 8.370 0.122 0.000 0.523 26 I N -1.255 119.217 120.570 -0.164 0.000 3.749 26 I HA -0.176 3.766 4.170 -0.379 0.000 0.314 26 I C -0.206 175.367 176.117 -0.906 0.000 1.278 26 I CA 1.287 62.340 61.300 -0.411 0.000 1.158 26 I CB -0.550 37.277 38.000 -0.288 0.000 1.018 26 I HN -0.603 7.521 8.210 -0.015 0.077 0.435 27 F N -4.269 115.520 119.950 -0.268 0.000 2.988 27 F HA 0.195 4.633 4.527 -0.148 0.000 0.333 27 F C -0.588 175.031 175.800 -0.302 0.000 1.243 27 F CA -0.395 57.467 58.000 -0.230 0.000 1.041 27 F CB 1.810 40.697 39.000 -0.188 0.000 1.354 27 F HN -0.528 7.512 8.300 -0.262 0.103 0.505 28 V N 1.387 121.141 119.914 -0.266 0.000 3.510 28 V HA -0.174 3.948 4.120 -0.266 -0.161 0.270 28 V C 0.818 176.840 176.094 -0.120 0.000 1.201 28 V CA 0.967 63.117 62.300 -0.251 0.000 1.166 28 V CB 0.018 31.662 31.823 -0.298 0.000 0.825 28 V HN -0.712 7.292 8.190 -0.310 0.000 0.484 29 L N -2.187 118.970 121.223 -0.109 0.000 4.063 29 L HA -0.376 3.913 4.340 -0.085 0.000 0.468 29 L C -0.666 176.170 176.870 -0.058 0.000 1.118 29 L CA 0.683 55.480 54.840 -0.072 0.000 0.814 29 L CB -0.769 41.270 42.059 -0.032 0.000 1.754 29 L HN -0.175 7.897 8.230 -0.140 0.075 0.897 30 G N -4.985 103.773 108.800 -0.070 0.000 2.386 30 G HA2 -0.394 3.535 3.960 -0.052 0.000 0.295 30 G HA3 -0.394 3.540 3.960 -0.043 0.000 0.295 30 G C -0.966 173.917 174.900 -0.029 0.000 0.979 30 G CA 0.320 45.391 45.100 -0.048 0.000 1.193 30 G HN -0.023 8.197 8.290 -0.095 0.012 0.508 31 A N -0.463 122.342 122.820 -0.025 0.000 2.599 31 A HA -0.006 4.313 4.320 -0.001 0.000 0.257 31 A C 0.580 178.168 177.584 0.007 0.000 1.641 31 A CA -0.775 51.260 52.037 -0.002 0.000 0.842 31 A CB 1.091 20.096 19.000 0.009 0.000 1.599 31 A HN -0.356 7.770 8.150 -0.040 0.000 0.585 32 E N -2.041 118.171 120.200 0.021 0.000 2.284 32 E HA -0.308 4.052 4.350 0.016 0.000 0.200 32 E C -0.077 176.536 176.600 0.022 0.000 1.008 32 E CA 2.734 59.147 56.400 0.022 0.000 0.829 32 E CB -0.211 29.509 29.700 0.033 0.000 0.744 32 E HN 0.199 8.576 8.360 0.027 0.000 0.491 33 D N -5.566 114.850 120.400 0.026 0.000 1.818 33 D HA -0.046 4.599 4.640 0.008 0.000 0.138 33 D C -0.861 175.457 176.300 0.030 0.000 1.475 33 D CA 0.903 54.916 54.000 0.023 0.000 0.708 33 D CB 0.161 40.980 40.800 0.033 0.000 3.175 33 D HN -0.271 8.065 8.370 0.030 0.051 0.196 34 G N 0.398 109.246 108.800 0.080 0.000 4.637 34 G HA2 0.242 4.232 3.960 0.050 0.000 0.294 34 G HA3 0.242 4.320 3.960 0.197 0.000 0.294 34 G C -1.490 173.585 174.900 0.292 0.000 1.215 34 G CA -0.166 45.023 45.100 0.149 0.000 0.943 34 G HN -0.065 8.281 8.290 0.094 0.000 0.572 35 C N 0.166 119.558 119.300 0.153 0.000 2.411 35 C HA 0.788 5.689 4.460 0.470 -0.160 0.330 35 C C -0.252 174.761 174.990 0.038 0.000 1.224 35 C CA -1.592 57.556 59.018 0.216 0.000 1.770 35 C CB 2.449 30.277 27.740 0.147 0.000 2.297 35 C HN -0.411 7.862 8.230 0.071 0.000 0.507 36 I N -0.684 119.922 120.570 0.059 0.000 3.205 36 I HA 0.745 5.005 4.170 -0.075 -0.135 0.310 36 I C -1.813 174.347 176.117 0.071 0.000 1.089 36 I CA -2.729 58.555 61.300 -0.027 0.000 1.023 36 I CB 3.265 41.191 38.000 -0.124 0.000 1.269 36 I HN 0.878 9.249 8.210 0.269 0.000 0.512 37 S N 0.626 116.366 115.700 0.068 0.000 2.475 37 S HA 0.440 4.948 4.470 0.064 0.000 0.281 37 S C 1.878 176.522 174.600 0.073 0.000 1.198 37 S CA -0.089 58.152 58.200 0.068 0.000 1.063 37 S CB 1.444 64.681 63.200 0.061 0.000 0.972 37 S HN 0.790 9.738 8.310 0.071 -0.595 0.486 38 T N 8.006 122.603 114.554 0.072 0.000 2.751 38 T HA -0.483 3.921 4.350 0.090 0.000 0.268 38 T C 1.411 176.137 174.700 0.043 0.000 1.045 38 T CA 4.051 66.191 62.100 0.066 0.000 1.142 38 T CB -0.358 68.539 68.868 0.049 0.000 0.851 38 T HN 0.098 8.379 8.240 0.069 0.000 0.474 39 K N -0.720 119.702 120.400 0.037 0.000 2.280 39 K HA -0.205 4.127 4.320 0.020 0.000 0.202 39 K C 1.473 178.080 176.600 0.011 0.000 1.047 39 K CA 2.350 58.653 56.287 0.026 0.000 0.942 39 K CB -1.013 31.508 32.500 0.034 0.000 0.739 39 K HN 0.127 8.380 8.250 0.042 0.023 0.457 40 E N -1.183 119.022 120.200 0.008 0.000 2.250 40 E HA -0.058 4.240 4.350 -0.087 0.000 0.192 40 E C 1.642 178.120 176.600 -0.204 0.000 0.986 40 E CA 1.333 57.676 56.400 -0.096 0.000 0.849 40 E CB 0.214 29.922 29.700 0.014 0.000 0.797 40 E HN 0.297 8.494 8.360 0.035 0.185 0.482 41 L N -1.735 119.461 121.223 -0.044 0.000 2.211 41 L HA -0.313 4.099 4.340 0.120 0.000 0.216 41 L C 2.051 178.912 176.870 -0.014 0.000 1.092 41 L CA 2.841 57.706 54.840 0.041 0.000 0.767 41 L CB -1.283 40.836 42.059 0.100 0.000 0.894 41 L HN -0.717 7.409 8.230 0.012 0.112 0.437 42 G N -2.621 106.148 108.800 -0.053 0.000 2.736 42 G HA2 -0.399 3.553 3.960 -0.013 0.000 0.214 42 G HA3 -0.399 3.540 3.960 -0.035 0.000 0.214 42 G C 0.862 175.720 174.900 -0.071 0.000 1.327 42 G CA 1.912 46.987 45.100 -0.041 0.000 0.818 42 G HN -0.483 7.726 8.290 -0.053 0.048 0.611 43 K N 1.383 121.706 120.400 -0.127 0.000 2.173 43 K HA -0.363 3.932 4.320 -0.041 0.000 0.207 43 K C 2.341 178.843 176.600 -0.163 0.000 1.046 43 K CA 2.620 58.833 56.287 -0.124 0.000 0.929 43 K CB -0.872 31.548 32.500 -0.133 0.000 0.720 43 K HN -0.094 8.080 8.250 -0.128 0.000 0.453 44 V N -0.166 119.570 119.914 -0.296 0.000 2.515 44 V HA -0.299 3.758 4.120 -0.105 0.000 0.250 44 V C 1.768 177.952 176.094 0.150 0.000 1.058 44 V CA 3.314 65.547 62.300 -0.112 0.000 1.064 44 V CB -0.616 31.126 31.823 -0.136 0.000 0.675 44 V HN -0.338 7.590 8.190 -0.391 0.027 0.461 45 M N -1.896 117.772 119.600 0.113 0.000 2.160 45 M HA -0.262 4.351 4.480 0.222 0.000 0.264 45 M C 1.827 178.185 176.300 0.097 0.000 1.073 45 M CA 2.829 58.212 55.300 0.137 0.000 1.142 45 M CB -0.294 32.345 32.600 0.065 0.000 1.358 45 M HN -0.068 8.022 8.290 0.038 0.222 0.422 46 R N -2.683 117.849 120.500 0.053 0.000 2.307 46 R HA -0.005 4.535 4.340 0.041 -0.176 0.199 46 R C 2.287 178.616 176.300 0.048 0.000 1.000 46 R CA 1.777 57.902 56.100 0.042 0.000 1.023 46 R CB -0.768 29.547 30.300 0.025 0.000 0.908 46 R HN -0.306 7.983 8.270 0.032 0.000 0.473 47 M N -1.334 118.304 119.600 0.063 0.000 2.254 47 M HA -0.216 4.300 4.480 0.060 0.000 0.265 47 M C 0.889 177.220 176.300 0.051 0.000 1.066 47 M CA 2.425 57.766 55.300 0.068 0.000 1.123 47 M CB 0.012 32.671 32.600 0.098 0.000 1.388 47 M HN -0.354 7.799 8.290 0.069 0.178 0.425 48 L N -4.476 116.780 121.223 0.055 0.000 2.515 48 L HA 0.034 4.347 4.340 -0.046 0.000 0.223 48 L C 0.668 177.540 176.870 0.003 0.000 1.079 48 L CA 0.594 55.427 54.840 -0.013 0.000 0.857 48 L CB 1.543 43.561 42.059 -0.068 0.000 1.050 48 L HN -0.517 7.753 8.230 0.099 0.020 0.476 49 G N -1.531 107.289 108.800 0.033 0.000 4.077 49 G HA2 -0.232 3.740 3.960 0.020 0.000 0.199 49 G HA3 -0.232 3.739 3.960 0.019 0.000 0.199 49 G C -0.253 174.669 174.900 0.036 0.000 1.302 49 G CA -0.037 45.079 45.100 0.026 0.000 0.918 49 G HN -0.910 7.322 8.290 0.053 0.090 0.369 50 Q N 2.461 122.293 119.800 0.052 0.000 2.269 50 Q HA -0.159 4.198 4.340 0.029 0.000 0.300 50 Q C -1.191 174.829 176.000 0.033 0.000 1.070 50 Q CA 1.162 56.990 55.803 0.042 0.000 0.957 50 Q CB 0.640 29.410 28.738 0.054 0.000 1.131 50 Q HN -0.036 8.277 8.270 0.071 0.000 0.377 51 N N 3.171 121.883 118.700 0.020 0.000 2.703 51 N HA 0.303 5.054 4.740 0.018 0.000 0.283 51 N C -1.707 173.808 175.510 0.008 0.000 1.851 51 N CA -2.752 50.307 53.050 0.016 0.000 0.826 51 N CB -0.281 38.215 38.487 0.015 0.000 1.239 51 N HN 0.244 8.633 8.380 0.016 0.000 0.495 52 P HA 0.087 4.506 4.420 -0.001 0.000 0.302 52 P C -0.891 176.409 177.300 -0.000 0.000 1.301 52 P CA -0.120 62.979 63.100 -0.001 0.000 0.745 52 P CB 0.750 32.446 31.700 -0.008 0.000 1.331 53 T N -2.923 111.629 114.554 -0.002 0.000 2.925 53 T HA 0.294 4.645 4.350 0.001 0.000 0.285 53 T C -0.466 174.233 174.700 -0.001 0.000 1.021 53 T CA -3.707 58.392 62.100 -0.001 0.000 1.042 53 T CB 1.965 70.833 68.868 -0.001 0.000 1.037 53 T HN 0.064 8.302 8.240 -0.004 0.000 0.481 54 P HA 0.071 4.491 4.420 0.001 0.000 0.233 54 P C 0.359 177.659 177.300 0.001 0.000 1.167 54 P CA 1.217 64.318 63.100 0.001 0.000 0.770 54 P CB 0.159 31.861 31.700 0.003 0.000 0.837 55 E N -1.870 118.330 120.200 -0.000 0.000 2.299 55 E HA -0.122 4.228 4.350 0.000 0.000 0.193 55 E C 1.834 178.432 176.600 -0.003 0.000 0.998 55 E CA 2.207 58.606 56.400 -0.001 0.000 0.851 55 E CB -0.139 29.561 29.700 -0.000 0.000 0.795 55 E HN -0.478 7.820 8.360 -0.000 0.062 0.492 56 E N 0.087 120.284 120.200 -0.005 0.000 2.045 56 E HA -0.128 4.218 4.350 -0.008 0.000 0.190 56 E C 2.174 178.767 176.600 -0.012 0.000 0.968 56 E CA 1.838 58.233 56.400 -0.009 0.000 0.813 56 E CB 0.252 29.946 29.700 -0.010 0.000 0.780 56 E HN -0.720 7.499 8.360 -0.005 0.138 0.455 57 L N -0.213 121.002 121.223 -0.013 0.000 1.978 57 L HA -0.460 3.866 4.340 -0.024 0.000 0.218 57 L C 1.932 178.795 176.870 -0.010 0.000 1.075 57 L CA 4.182 59.013 54.840 -0.015 0.000 0.767 57 L CB -0.281 41.773 42.059 -0.009 0.000 0.890 57 L HN -0.680 7.544 8.230 -0.011 0.000 0.434 58 Q N -3.091 116.706 119.800 -0.004 0.000 2.152 58 Q HA -0.453 3.888 4.340 0.001 0.000 0.206 58 Q C 2.695 178.692 176.000 -0.006 0.000 0.985 58 Q CA 3.210 59.012 55.803 -0.002 0.000 0.863 58 Q CB -0.724 28.015 28.738 0.001 0.000 0.904 58 Q HN -0.355 7.914 8.270 -0.002 0.000 0.422 59 E N -1.870 118.325 120.200 -0.008 0.000 2.268 59 E HA -0.222 4.123 4.350 -0.007 0.000 0.195 59 E C 1.900 178.491 176.600 -0.014 0.000 0.995 59 E CA 2.317 58.712 56.400 -0.009 0.000 0.836 59 E CB -0.290 29.405 29.700 -0.008 0.000 0.763 59 E HN -0.527 7.720 8.360 -0.007 0.108 0.491 60 M N -0.824 118.765 119.600 -0.019 0.000 2.556 60 M HA -0.105 4.358 4.480 -0.029 0.000 0.259 60 M C 1.857 178.137 176.300 -0.033 0.000 1.175 60 M CA 3.051 58.334 55.300 -0.029 0.000 1.202 60 M CB 1.401 33.980 32.600 -0.036 0.000 1.298 60 M HN -0.084 8.021 8.290 -0.017 0.175 0.492 61 I N 0.099 120.654 120.570 -0.025 0.000 2.381 61 I HA -0.623 3.532 4.170 -0.025 0.000 0.255 61 I C 1.941 178.048 176.117 -0.017 0.000 1.140 61 I CA 4.252 65.541 61.300 -0.018 0.000 1.404 61 I CB -0.758 37.241 38.000 -0.001 0.000 1.075 61 I HN 0.559 8.652 8.210 -0.020 0.105 0.433 62 D N -0.266 120.125 120.400 -0.015 0.000 2.097 62 D HA -0.301 4.334 4.640 -0.008 0.000 0.195 62 D C 1.678 177.966 176.300 -0.019 0.000 0.989 62 D CA 3.999 57.991 54.000 -0.013 0.000 0.827 62 D CB -0.374 40.420 40.800 -0.010 0.000 0.966 62 D HN -0.497 7.826 8.370 -0.014 0.038 0.456 63 E N -2.680 117.504 120.200 -0.027 0.000 2.400 63 E HA -0.048 4.285 4.350 -0.029 0.000 0.195 63 E C 2.280 178.847 176.600 -0.054 0.000 1.012 63 E CA 1.523 57.902 56.400 -0.035 0.000 0.875 63 E CB 0.558 30.238 29.700 -0.034 0.000 0.859 63 E HN -0.352 7.906 8.360 -0.028 0.086 0.498 64 V N 0.217 120.095 119.914 -0.061 0.000 2.500 64 V HA -0.144 3.905 4.120 -0.117 0.000 0.243 64 V C 0.817 176.875 176.094 -0.059 0.000 1.039 64 V CA 2.275 64.523 62.300 -0.086 0.000 1.053 64 V CB 0.633 32.400 31.823 -0.094 0.000 0.695 64 V HN 0.265 8.199 8.190 -0.049 0.226 0.463 65 D N -1.637 118.742 120.400 -0.034 0.000 3.071 65 D HA 0.122 4.753 4.640 -0.015 0.000 0.259 65 D C 1.029 177.322 176.300 -0.011 0.000 1.331 65 D CA -0.998 52.993 54.000 -0.015 0.000 0.861 65 D CB -0.428 40.374 40.800 0.003 0.000 1.059 65 D HN -0.052 8.154 8.370 -0.030 0.145 0.486 66 E N -0.461 119.728 120.200 -0.019 0.000 2.108 66 E HA -0.306 4.037 4.350 -0.012 0.000 0.203 66 E C 0.206 176.802 176.600 -0.006 0.000 1.022 66 E CA 2.882 59.274 56.400 -0.013 0.000 0.823 66 E CB -0.012 29.677 29.700 -0.018 0.000 0.744 66 E HN 0.071 8.336 8.360 -0.029 0.077 0.456 67 D N -3.446 116.952 120.400 -0.004 0.000 2.696 67 D HA 0.164 4.806 4.640 0.003 0.000 0.269 67 D C -0.369 175.936 176.300 0.008 0.000 1.319 67 D CA -0.096 53.905 54.000 0.002 0.000 0.826 67 D CB -0.384 40.416 40.800 0.000 0.000 1.086 67 D HN -0.229 8.138 8.370 -0.008 -0.002 0.481 68 G N -0.512 108.294 108.800 0.011 0.000 3.448 68 G HA2 0.014 3.988 3.960 0.024 0.000 0.261 68 G HA3 0.014 4.378 3.960 0.025 -0.389 0.261 68 G C -0.086 174.830 174.900 0.027 0.000 1.173 68 G CA -0.442 44.671 45.100 0.022 0.000 0.835 68 G HN -0.432 7.675 8.290 0.007 0.186 0.534 69 S N -0.861 114.851 115.700 0.020 0.000 3.420 69 S HA -0.321 4.159 4.470 0.016 0.000 0.367 69 S C 0.613 175.228 174.600 0.026 0.000 1.063 69 S CA 1.160 59.373 58.200 0.021 0.000 1.073 69 S CB -1.017 62.197 63.200 0.022 0.000 0.905 69 S HN 0.142 8.366 8.310 0.015 0.095 0.485 70 G N -1.558 107.258 108.800 0.026 0.000 2.273 70 G HA2 -0.420 3.558 3.960 0.029 0.000 0.280 70 G HA3 -0.420 3.557 3.960 0.028 0.000 0.280 70 G C -1.581 173.347 174.900 0.047 0.000 1.047 70 G CA 0.853 45.971 45.100 0.031 0.000 0.869 70 G HN -0.199 8.133 8.290 0.022 -0.029 0.502 71 T N -3.716 110.872 114.554 0.057 0.000 2.991 71 T HA 0.876 5.442 4.350 0.090 -0.161 0.303 71 T C -1.346 173.422 174.700 0.114 0.000 1.015 71 T CA -1.838 60.313 62.100 0.084 0.000 1.007 71 T CB 3.196 72.106 68.868 0.071 0.000 1.034 71 T HN -0.233 8.175 8.240 0.049 -0.138 0.446 72 V N -0.476 119.541 119.914 0.172 0.000 2.630 72 V HA 0.723 5.209 4.120 0.143 -0.280 0.305 72 V C -1.146 175.140 176.094 0.321 0.000 1.046 72 V CA -3.546 58.881 62.300 0.211 0.000 0.934 72 V CB 2.331 34.301 31.823 0.247 0.000 1.003 72 V HN -0.257 8.045 8.190 0.186 0.000 0.451 73 D N 1.369 121.912 120.400 0.238 0.000 2.467 73 D HA 0.276 5.392 4.640 0.550 -0.146 0.245 73 D C 0.237 176.544 176.300 0.012 0.000 1.038 73 D CA -2.176 51.975 54.000 0.252 0.000 1.038 73 D CB 3.116 44.027 40.800 0.185 0.000 1.278 73 D HN -0.417 8.047 8.370 0.157 0.000 0.564 74 F N -0.424 119.256 119.950 -0.449 0.000 2.176 74 F HA -0.451 3.623 4.527 -0.756 0.000 0.301 74 F C 1.560 177.255 175.800 -0.174 0.000 1.071 74 F CA 3.231 60.941 58.000 -0.484 0.000 1.289 74 F CB 0.062 38.853 39.000 -0.348 0.000 1.028 74 F HN 0.614 8.911 8.300 -0.005 0.000 0.494 75 D N -2.053 118.357 120.400 0.016 0.000 2.078 75 D HA -0.286 4.317 4.640 -0.062 0.000 0.193 75 D C 2.087 178.344 176.300 -0.072 0.000 0.990 75 D CA 3.494 57.473 54.000 -0.034 0.000 0.827 75 D CB -0.004 40.804 40.800 0.014 0.000 0.975 75 D HN -0.348 8.304 8.370 0.085 -0.230 0.451 76 E N -0.364 119.819 120.200 -0.028 0.000 2.028 76 E HA -0.282 4.014 4.350 -0.090 0.000 0.190 76 E C 2.288 178.844 176.600 -0.073 0.000 0.984 76 E CA 2.400 58.770 56.400 -0.050 0.000 0.800 76 E CB 0.087 29.788 29.700 0.001 0.000 0.758 76 E HN -0.656 8.025 8.360 0.014 -0.312 0.448 77 F N 1.737 121.575 119.950 -0.187 0.000 2.045 77 F HA -0.409 4.032 4.527 -0.142 0.000 0.297 77 F C 1.562 177.144 175.800 -0.364 0.000 1.114 77 F CA 3.482 61.335 58.000 -0.244 0.000 1.207 77 F CB 0.033 38.827 39.000 -0.343 0.000 0.964 77 F HN 0.330 8.612 8.300 0.134 0.099 0.486 78 L N -2.650 118.318 121.223 -0.427 0.000 2.010 78 L HA -0.499 3.368 4.340 -0.788 0.000 0.219 78 L C 1.952 178.563 176.870 -0.432 0.000 1.077 78 L CA 3.305 57.801 54.840 -0.572 0.000 0.773 78 L CB -0.617 41.158 42.059 -0.472 0.000 0.892 78 L HN -0.652 7.432 8.230 -0.242 0.000 0.436 79 V N -1.662 118.087 119.914 -0.275 0.000 2.252 79 V HA -0.556 3.524 4.120 -0.067 0.000 0.249 79 V C 2.413 178.389 176.094 -0.196 0.000 1.056 79 V CA 3.694 65.901 62.300 -0.154 0.000 1.022 79 V CB -0.733 31.008 31.823 -0.137 0.000 0.641 79 V HN -0.817 7.227 8.190 -0.243 0.000 0.445 80 M N -2.379 117.057 119.600 -0.273 0.000 2.143 80 M HA -0.470 3.907 4.480 -0.171 0.000 0.258 80 M C 2.631 178.758 176.300 -0.288 0.000 1.071 80 M CA 4.024 59.166 55.300 -0.263 0.000 1.088 80 M CB -0.146 32.262 32.600 -0.321 0.000 1.360 80 M HN -0.314 7.804 8.290 -0.287 0.000 0.404 81 M N -0.541 118.802 119.600 -0.428 0.000 2.074 81 M HA -0.198 4.121 4.480 -0.269 0.000 0.258 81 M C 2.463 178.657 176.300 -0.176 0.000 1.083 81 M CA 3.266 58.367 55.300 -0.331 0.000 1.128 81 M CB -0.044 32.259 32.600 -0.496 0.000 1.301 81 M HN -0.545 7.279 8.290 -0.578 0.119 0.417 82 V N -3.647 116.168 119.914 -0.165 0.000 2.660 82 V HA -0.376 3.701 4.120 -0.071 0.000 0.257 82 V C 1.699 177.762 176.094 -0.052 0.000 1.088 82 V CA 3.106 65.353 62.300 -0.087 0.000 1.106 82 V CB -1.151 30.623 31.823 -0.081 0.000 0.686 82 V HN -0.351 7.702 8.190 -0.228 0.000 0.481 83 R N 1.192 121.666 120.500 -0.043 0.000 2.060 83 R HA -0.155 4.211 4.340 0.045 0.000 0.225 83 R C 1.714 178.001 176.300 -0.022 0.000 1.155 83 R CA 2.461 58.564 56.100 0.005 0.000 0.930 83 R CB -0.061 30.244 30.300 0.009 0.000 0.829 83 R HN 0.303 8.390 8.270 -0.084 0.132 0.433 84 C N -1.893 117.380 119.300 -0.045 0.000 2.409 84 C HA -0.150 4.295 4.460 -0.026 0.000 0.288 84 C C 0.540 175.512 174.990 -0.030 0.000 1.395 84 C CA 1.781 60.777 59.018 -0.037 0.000 1.792 84 C CB -0.246 27.464 27.740 -0.049 0.000 1.847 84 C HN -0.395 7.793 8.230 -0.070 0.000 0.534 85 M N 1.549 121.128 119.600 -0.036 0.000 3.300 85 M HA -0.298 4.171 4.480 -0.019 0.000 0.237 85 M C -0.565 175.722 176.300 -0.023 0.000 1.613 85 M CA 2.451 57.736 55.300 -0.026 0.000 1.690 85 M CB -2.270 30.311 32.600 -0.031 0.000 1.288 85 M HN -0.225 7.881 8.290 -0.048 0.155 0.520 86 K N 1.354 121.743 120.400 -0.018 0.000 2.116 86 K HA 0.012 4.322 4.320 -0.017 0.000 0.125 86 K C -0.978 175.615 176.600 -0.013 0.000 2.138 86 K CA 0.374 56.651 56.287 -0.017 0.000 1.184 86 K CB 1.809 34.297 32.500 -0.019 0.000 2.323 86 K HN 0.681 8.893 8.250 -0.016 0.028 0.469 87 D N 0.046 120.439 120.400 -0.011 0.000 2.552 87 D HA 0.223 4.859 4.640 -0.008 0.000 0.239 87 D C -1.606 174.689 176.300 -0.008 0.000 1.139 87 D CA -0.162 53.833 54.000 -0.009 0.000 0.914 87 D CB 1.517 42.312 40.800 -0.008 0.000 1.461 87 D HN -0.559 7.803 8.370 -0.013 0.000 0.462 88 D N -1.095 119.301 120.400 -0.005 0.000 2.449 88 D HA 0.241 4.878 4.640 -0.004 0.000 0.250 88 D C -0.325 175.973 176.300 -0.003 0.000 1.050 88 D CA -0.195 53.802 54.000 -0.004 0.000 1.024 88 D CB 2.028 42.827 40.800 -0.002 0.000 1.218 88 D HN 0.118 8.485 8.370 -0.005 0.000 0.566 89 S N 0.000 115.699 115.700 -0.002 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 89 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 89 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 89 S HN 0.000 8.309 8.310 -0.001 0.000 0.517