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 2grp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIALSRLA QERKAWRKDH PFGFVAVPTK NPDGTMNLMN WECAIPGKKG DATA SEQUENCE TPWEGGLFKL RMLFKDDYPS SPPKCKFEPP LFHPNVAPSG TVCLSILEED DATA SEQUENCE KDWRPAITIK QILLGIQELL NEPNIQDPAQ AEAYTIYCQN RVEYEKRVRA DATA SEQUENCE QAKKFAP 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 S N -2.407 113.314 115.700 0.035 0.000 2.601 2 S HA 0.349 4.817 4.470 -0.004 0.000 0.244 2 S C 1.422 176.051 174.600 0.049 0.000 1.001 2 S CA 0.234 58.463 58.200 0.049 0.000 0.984 2 S CB 0.259 63.491 63.200 0.053 0.000 0.842 2 S HN 0.674 8.984 8.310 0.000 0.000 0.474 3 G N 2.655 111.477 108.800 0.037 0.000 2.442 3 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.219 3 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.219 3 G C 1.180 176.103 174.900 0.038 0.000 1.141 3 G CA 1.024 46.144 45.100 0.033 0.000 0.763 3 G HN 0.594 8.884 8.290 0.000 0.000 0.554 4 I N 1.100 121.694 120.570 0.040 0.000 2.286 4 I HA -0.087 4.080 4.170 -0.004 0.000 0.245 4 I C 3.241 179.395 176.117 0.061 0.000 1.104 4 I CA 0.852 62.175 61.300 0.038 0.000 1.397 4 I CB -0.196 37.821 38.000 0.028 0.000 1.072 4 I HN 0.231 8.441 8.210 0.000 0.000 0.417 5 A N 1.022 123.901 122.820 0.098 0.000 1.930 5 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 5 A C 2.291 179.956 177.584 0.136 0.000 1.175 5 A CA 1.258 53.407 52.037 0.187 0.000 0.627 5 A CB -0.741 18.395 19.000 0.226 0.000 0.815 5 A HN 0.373 8.523 8.150 0.000 0.000 0.443 6 L N -0.547 120.723 121.223 0.078 0.000 2.141 6 L HA -0.122 4.215 4.340 -0.004 0.000 0.209 6 L C 2.756 179.657 176.870 0.052 0.000 1.094 6 L CA 1.249 56.120 54.840 0.052 0.000 0.763 6 L CB -0.376 41.705 42.059 0.038 0.000 0.908 6 L HN 0.311 8.541 8.230 0.000 0.000 0.437 7 S N -0.372 115.358 115.700 0.051 0.000 2.368 7 S HA -0.183 4.285 4.470 -0.004 0.000 0.224 7 S C 2.033 176.666 174.600 0.055 0.000 1.029 7 S CA 1.291 59.517 58.200 0.044 0.000 0.988 7 S CB -0.178 63.041 63.200 0.032 0.000 0.838 7 S HN 0.371 8.681 8.310 0.000 0.000 0.462 8 R N 1.104 121.644 120.500 0.067 0.000 2.062 8 R HA 0.071 4.409 4.340 -0.004 0.000 0.229 8 R C 2.115 178.481 176.300 0.110 0.000 1.128 8 R CA 1.046 57.194 56.100 0.079 0.000 0.960 8 R CB -0.442 29.896 30.300 0.064 0.000 0.855 8 R HN 0.305 8.575 8.270 0.000 0.000 0.432 9 L N 0.681 121.967 121.223 0.104 0.000 2.079 9 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 9 L C 2.728 179.698 176.870 0.166 0.000 1.081 9 L CA 1.336 56.215 54.840 0.064 0.000 0.752 9 L CB -0.549 41.470 42.059 -0.066 0.000 0.896 9 L HN 0.387 8.617 8.230 0.000 0.000 0.433 10 A N -0.805 122.079 122.820 0.107 0.000 1.902 10 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 10 A C 2.264 179.915 177.584 0.111 0.000 1.181 10 A CA 1.279 53.371 52.037 0.091 0.000 0.623 10 A CB -0.302 18.729 19.000 0.053 0.000 0.818 10 A HN 0.373 8.523 8.150 0.000 0.000 0.443 11 Q N -0.143 119.720 119.800 0.105 0.000 2.172 11 Q HA -0.111 4.226 4.340 -0.004 0.000 0.200 11 Q C 1.791 177.882 176.000 0.152 0.000 0.964 11 Q CA 1.430 57.297 55.803 0.106 0.000 0.855 11 Q CB -0.385 28.399 28.738 0.078 0.000 0.918 11 Q HN 0.808 9.078 8.270 0.000 0.000 0.444 12 E N 0.458 120.765 120.200 0.179 0.000 2.106 12 E HA -0.157 4.191 4.350 -0.004 0.000 0.192 12 E C 2.072 178.904 176.600 0.387 0.000 0.984 12 E CA 0.472 57.009 56.400 0.229 0.000 0.806 12 E CB -0.050 29.730 29.700 0.132 0.000 0.750 12 E HN 0.203 8.563 8.360 0.000 0.000 0.458 13 R N 1.568 122.325 120.500 0.429 0.000 2.073 13 R HA -0.161 4.177 4.340 -0.004 0.000 0.234 13 R C 2.030 178.503 176.300 0.288 0.000 1.134 13 R CA 1.614 57.946 56.100 0.386 0.000 0.952 13 R CB 0.062 30.422 30.300 0.099 0.000 0.850 13 R HN -0.004 8.266 8.270 0.000 0.000 0.433 14 K N -0.062 120.456 120.400 0.196 0.000 2.063 14 K HA -0.116 4.202 4.320 -0.004 0.000 0.208 14 K C 2.139 178.846 176.600 0.177 0.000 1.048 14 K CA 1.499 57.877 56.287 0.152 0.000 0.928 14 K CB -0.201 32.361 32.500 0.103 0.000 0.713 14 K HN 0.228 8.478 8.250 0.000 0.000 0.442 15 A N 1.629 124.568 122.820 0.197 0.000 1.902 15 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 15 A C 1.942 179.666 177.584 0.233 0.000 1.181 15 A CA 1.204 53.349 52.037 0.180 0.000 0.623 15 A CB -0.922 18.180 19.000 0.170 0.000 0.818 15 A HN 0.630 8.780 8.150 0.000 0.000 0.443 16 W N 0.982 122.383 121.300 0.168 0.000 2.355 16 W HA -0.167 4.492 4.660 -0.002 0.000 0.309 16 W C 2.118 178.807 176.519 0.283 0.000 1.206 16 W CA 1.808 59.280 57.345 0.210 0.000 1.284 16 W CB -0.333 29.263 29.460 0.228 0.000 1.145 16 W HN 0.333 8.513 8.180 0.000 0.000 0.502 17 R N 0.354 121.060 120.500 0.344 0.000 2.120 17 R HA -0.166 4.172 4.340 -0.004 0.000 0.234 17 R C 2.320 178.699 176.300 0.132 0.000 1.123 17 R CA 1.669 57.917 56.100 0.247 0.000 0.975 17 R CB -0.458 29.964 30.300 0.203 0.000 0.866 17 R HN 0.092 8.362 8.270 0.000 0.000 0.446 18 K N 0.374 120.829 120.400 0.092 0.000 2.103 18 K HA -0.102 4.216 4.320 -0.004 0.000 0.204 18 K C -0.439 176.134 176.600 -0.046 0.000 1.052 18 K CA 1.260 57.564 56.287 0.028 0.000 0.945 18 K CB 0.288 32.810 32.500 0.037 0.000 0.722 18 K HN -0.012 8.238 8.250 0.000 0.000 0.443 19 D N -0.301 120.047 120.400 -0.087 0.000 2.871 19 D HA 0.105 4.743 4.640 -0.004 0.000 0.209 19 D C -1.719 174.382 176.300 -0.332 0.000 1.292 19 D CA -0.672 53.198 54.000 -0.217 0.000 0.869 19 D CB 0.723 41.443 40.800 -0.134 0.000 1.663 19 D HN 0.313 8.683 8.370 0.000 0.000 0.557 20 H N 0.689 119.455 119.070 -0.507 0.000 3.037 20 H HA 0.566 5.120 4.556 -0.003 0.000 0.355 20 H C -2.933 172.113 175.328 -0.470 0.000 1.263 20 H CA -1.917 53.630 56.048 -0.835 0.000 1.129 20 H CB 0.388 28.899 29.762 -2.086 0.000 1.861 20 H HN 0.110 8.390 8.280 0.000 0.000 0.546 21 P HA -0.007 4.413 4.420 0.000 0.000 0.265 21 P C -0.326 177.109 177.300 0.225 0.000 1.193 21 P CA -0.021 63.005 63.100 -0.123 0.000 0.765 21 P CB 0.125 31.533 31.700 -0.488 0.000 0.823 22 F N 2.425 122.448 119.950 0.121 0.000 2.572 22 F HA 0.319 4.845 4.527 -0.003 0.000 0.370 22 F C 1.592 177.604 175.800 0.354 0.000 1.103 22 F CA 1.778 59.888 58.000 0.182 0.000 1.286 22 F CB -0.035 39.022 39.000 0.093 0.000 1.105 22 F HN 0.661 8.961 8.300 0.000 0.000 0.583 23 G N 4.119 112.583 108.800 -0.561 0.000 2.268 23 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.240 23 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.240 23 G C 0.139 175.012 174.900 -0.045 0.000 1.010 23 G CA -0.032 44.825 45.100 -0.404 0.000 0.618 23 G HN 0.566 8.856 8.290 0.000 0.000 0.516 24 F N 0.778 120.793 119.950 0.108 0.000 2.389 24 F HA 0.625 5.149 4.527 -0.005 0.000 0.337 24 F C 0.746 176.748 175.800 0.337 0.000 1.112 24 F CA -0.565 57.602 58.000 0.278 0.000 1.192 24 F CB 1.723 41.018 39.000 0.492 0.000 1.185 24 F HN 0.027 8.327 8.300 0.000 0.000 0.552 25 V N 1.682 121.842 119.914 0.409 0.000 2.656 25 V HA 0.831 4.949 4.120 -0.004 0.000 0.307 25 V C -0.741 175.388 176.094 0.059 0.000 1.051 25 V CA -0.995 61.458 62.300 0.254 0.000 0.893 25 V CB 1.679 33.563 31.823 0.102 0.000 0.999 25 V HN 0.877 9.067 8.190 0.000 0.000 0.426 26 A N 4.246 126.990 122.820 -0.126 0.000 2.684 26 A HA 0.751 5.069 4.320 -0.004 0.000 0.289 26 A C -1.005 176.432 177.584 -0.246 0.000 1.139 26 A CA -0.382 51.427 52.037 -0.379 0.000 0.793 26 A CB 1.339 19.551 19.000 -1.313 0.000 1.334 26 A HN 1.564 9.714 8.150 0.000 0.000 0.408 27 V N -0.255 119.555 119.914 -0.174 0.000 2.709 27 V HA 0.819 4.937 4.120 -0.004 0.000 0.308 27 V C -3.214 172.540 176.094 -0.568 0.000 1.062 27 V CA -2.658 59.402 62.300 -0.399 0.000 0.901 27 V CB 1.796 33.496 31.823 -0.204 0.000 1.003 27 V HN 0.447 8.637 8.190 0.000 0.000 0.425 28 P HA 0.258 4.678 4.420 0.000 0.000 0.269 28 P C 0.384 177.459 177.300 -0.375 0.000 1.209 28 P CA 0.347 62.903 63.100 -0.907 0.000 0.776 28 P CB 0.478 31.613 31.700 -0.941 0.000 0.876 29 T N 0.301 114.730 114.554 -0.207 0.000 2.788 29 T HA 0.354 4.702 4.350 -0.004 0.000 0.280 29 T C 0.087 174.723 174.700 -0.107 0.000 0.984 29 T CA -0.679 61.353 62.100 -0.112 0.000 0.972 29 T CB 0.439 69.278 68.868 -0.047 0.000 1.039 29 T HN 0.100 8.340 8.240 0.000 0.000 0.530 30 K N 1.646 122.003 120.400 -0.071 0.000 2.156 30 K HA 0.447 4.765 4.320 -0.004 0.000 0.254 30 K C -0.105 176.472 176.600 -0.038 0.000 0.950 30 K CA -0.820 55.432 56.287 -0.059 0.000 0.849 30 K CB 1.145 33.615 32.500 -0.050 0.000 1.100 30 K HN 0.559 8.809 8.250 0.000 0.000 0.434 31 N N 1.603 120.283 118.700 -0.033 0.000 2.463 31 N HA 0.180 4.917 4.740 -0.004 0.000 0.270 31 N C -1.761 173.738 175.510 -0.018 0.000 1.205 31 N CA -1.527 51.510 53.050 -0.021 0.000 0.974 31 N CB 0.492 38.968 38.487 -0.018 0.000 1.197 31 N HN 0.122 8.502 8.380 0.000 0.000 0.504 32 P HA -0.150 4.270 4.420 0.000 0.000 0.217 32 P C 0.473 177.766 177.300 -0.011 0.000 1.148 32 P CA 1.299 64.393 63.100 -0.011 0.000 0.828 32 P CB 0.108 31.803 31.700 -0.007 0.000 0.783 33 D N -2.014 118.379 120.400 -0.011 0.000 2.336 33 D HA 0.051 4.688 4.640 -0.004 0.000 0.229 33 D C 1.448 177.740 176.300 -0.014 0.000 1.061 33 D CA 0.725 54.718 54.000 -0.011 0.000 0.875 33 D CB -0.862 39.933 40.800 -0.009 0.000 0.904 33 D HN 0.255 8.625 8.370 0.000 0.000 0.525 34 G N 0.018 108.807 108.800 -0.018 0.000 2.241 34 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.244 34 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.244 34 G C 0.610 175.493 174.900 -0.029 0.000 0.998 34 G CA 0.513 45.600 45.100 -0.022 0.000 0.621 34 G HN 0.790 9.080 8.290 0.000 0.000 0.519 35 T N -0.724 113.813 114.554 -0.027 0.000 2.766 35 T HA 0.631 4.979 4.350 -0.004 0.000 0.295 35 T C 0.881 175.553 174.700 -0.046 0.000 1.024 35 T CA -0.237 61.843 62.100 -0.032 0.000 1.018 35 T CB 1.127 69.980 68.868 -0.024 0.000 1.002 35 T HN 0.295 8.535 8.240 0.000 0.000 0.532 36 M N 1.931 121.495 119.600 -0.059 0.000 2.233 36 M HA 0.177 4.655 4.480 -0.004 0.000 0.350 36 M C 0.571 176.827 176.300 -0.074 0.000 1.176 36 M CA 0.001 55.247 55.300 -0.090 0.000 1.150 36 M CB 0.438 32.965 32.600 -0.121 0.000 1.530 36 M HN 0.787 9.077 8.290 0.000 0.000 0.459 37 N N 3.480 122.129 118.700 -0.085 0.000 2.699 37 N HA 0.261 4.998 4.740 -0.004 0.000 0.232 37 N C 0.334 175.820 175.510 -0.041 0.000 1.027 37 N CA -0.330 52.696 53.050 -0.040 0.000 0.920 37 N CB 0.640 39.116 38.487 -0.019 0.000 1.148 37 N HN 0.710 9.090 8.380 0.000 0.000 0.509 38 L N 2.376 123.592 121.223 -0.013 0.000 2.465 38 L HA -0.022 4.316 4.340 -0.004 0.000 0.224 38 L C 1.716 178.730 176.870 0.239 0.000 1.145 38 L CA 0.513 55.395 54.840 0.069 0.000 0.834 38 L CB -0.098 41.994 42.059 0.055 0.000 0.944 38 L HN 0.700 8.930 8.230 0.000 0.000 0.451 39 M N -1.104 118.598 119.600 0.170 0.000 2.556 39 M HA 0.091 4.569 4.480 -0.004 0.000 0.245 39 M C 0.378 176.891 176.300 0.355 0.000 1.128 39 M CA 0.570 56.002 55.300 0.221 0.000 1.069 39 M CB -0.801 31.871 32.600 0.120 0.000 1.469 39 M HN 0.112 8.402 8.290 0.000 0.000 0.494 40 N N 0.104 119.012 118.700 0.346 0.000 2.549 40 N HA 0.158 4.896 4.740 -0.004 0.000 0.281 40 N C -2.301 173.416 175.510 0.345 0.000 1.084 40 N CA -0.125 53.086 53.050 0.268 0.000 0.862 40 N CB 1.087 39.636 38.487 0.103 0.000 1.333 40 N HN -0.083 8.297 8.380 0.000 0.000 0.523 41 W N 1.343 122.655 121.300 0.020 0.000 2.551 41 W HA 0.469 5.127 4.660 -0.004 0.000 0.330 41 W C 0.387 176.853 176.519 -0.088 0.000 1.063 41 W CA -0.605 56.721 57.345 -0.031 0.000 1.222 41 W CB 0.961 30.420 29.460 -0.002 0.000 1.349 41 W HN 0.288 8.468 8.180 0.000 0.000 0.536 42 E N 1.837 122.100 120.200 0.105 0.000 2.109 42 E HA 0.459 4.806 4.350 -0.004 0.000 0.278 42 E C -0.823 175.786 176.600 0.015 0.000 0.954 42 E CA -0.268 56.147 56.400 0.026 0.000 0.779 42 E CB 0.712 30.405 29.700 -0.011 0.000 1.093 42 E HN 0.311 8.671 8.360 0.000 0.000 0.401 43 C N 2.257 121.551 119.300 -0.011 0.000 2.771 43 C HA 0.959 5.417 4.460 -0.004 0.000 0.333 43 C C -0.251 174.733 174.990 -0.010 0.000 1.267 43 C CA -0.746 58.256 59.018 -0.027 0.000 1.721 43 C CB 1.214 28.910 27.740 -0.074 0.000 2.222 43 C HN 0.778 9.008 8.230 0.000 0.000 0.485 44 A N 0.874 123.703 122.820 0.015 0.000 2.459 44 A HA 0.836 5.154 4.320 -0.004 0.000 0.296 44 A C -1.327 176.239 177.584 -0.031 0.000 1.039 44 A CA -0.267 51.776 52.037 0.009 0.000 0.698 44 A CB 0.669 19.663 19.000 -0.011 0.000 1.261 44 A HN 0.783 8.933 8.150 0.000 0.000 0.405 45 I N 4.013 124.564 120.570 -0.031 0.000 2.389 45 I HA 0.386 4.554 4.170 -0.004 0.000 0.288 45 I C -2.290 173.720 176.117 -0.178 0.000 0.999 45 I CA -2.220 58.944 61.300 -0.227 0.000 1.129 45 I CB 2.649 40.667 38.000 0.030 0.000 1.288 45 I HN 0.436 8.646 8.210 0.000 0.000 0.444 46 P HA 0.142 4.562 4.420 0.000 0.000 0.279 46 P C 0.067 177.382 177.300 0.025 0.000 1.239 46 P CA -0.111 62.867 63.100 -0.204 0.000 0.789 46 P CB 1.128 32.678 31.700 -0.250 0.000 0.933 47 G N 2.900 111.837 108.800 0.228 0.000 2.491 47 G HA2 0.048 4.006 3.960 -0.004 0.000 0.238 47 G HA3 0.048 4.006 3.960 -0.004 0.000 0.238 47 G C -0.176 174.882 174.900 0.263 0.000 1.277 47 G CA -0.392 44.974 45.100 0.444 0.000 0.851 47 G HN 0.561 8.851 8.290 0.000 0.000 0.573 48 K N 1.507 122.060 120.400 0.255 0.000 2.322 48 K HA 0.130 4.448 4.320 -0.004 0.000 0.283 48 K C 0.553 177.281 176.600 0.213 0.000 1.042 48 K CA -0.323 56.089 56.287 0.210 0.000 0.958 48 K CB 0.400 33.005 32.500 0.175 0.000 0.984 48 K HN 0.371 8.621 8.250 0.000 0.000 0.473 49 K N 1.870 122.378 120.400 0.180 0.000 2.414 49 K HA -0.013 4.305 4.320 -0.004 0.000 0.272 49 K C 0.758 177.446 176.600 0.147 0.000 0.993 49 K CA 1.191 57.572 56.287 0.156 0.000 0.964 49 K CB 0.445 33.026 32.500 0.136 0.000 0.925 49 K HN 0.973 9.223 8.250 0.000 0.000 0.487 50 G N 1.135 110.014 108.800 0.132 0.000 2.179 50 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.260 50 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.260 50 G C 0.197 175.183 174.900 0.143 0.000 0.977 50 G CA 0.714 45.886 45.100 0.120 0.000 0.641 50 G HN 0.756 9.046 8.290 0.000 0.000 0.533 51 T N -3.009 111.657 114.554 0.187 0.000 2.926 51 T HA 0.772 5.120 4.350 -0.004 0.000 0.289 51 T C -1.335 173.504 174.700 0.233 0.000 1.054 51 T CA -0.893 61.352 62.100 0.242 0.000 1.015 51 T CB 2.937 72.011 68.868 0.343 0.000 1.167 51 T HN -0.055 8.185 8.240 0.000 0.000 0.526 52 P HA 0.067 4.487 4.420 0.000 0.000 0.239 52 P C 0.191 177.477 177.300 -0.023 0.000 1.184 52 P CA 0.491 63.616 63.100 0.041 0.000 0.760 52 P CB -0.147 31.521 31.700 -0.053 0.000 0.884 53 W N 0.632 122.028 121.300 0.161 0.000 3.197 53 W HA 0.225 4.878 4.660 -0.013 0.000 0.274 53 W C 1.013 177.691 176.519 0.265 0.000 1.297 53 W CA -0.263 57.235 57.345 0.256 0.000 1.662 53 W CB -0.354 29.244 29.460 0.229 0.000 1.106 53 W HN -0.012 8.168 8.180 0.000 0.000 0.663 54 E N 0.247 120.648 120.200 0.335 0.000 2.481 54 E HA 0.198 4.545 4.350 -0.004 0.000 0.263 54 E C 1.473 178.162 176.600 0.148 0.000 0.992 54 E CA 1.390 57.923 56.400 0.222 0.000 0.938 54 E CB 0.336 30.133 29.700 0.162 0.000 0.933 54 E HN 0.294 8.654 8.360 0.000 0.000 0.453 55 G N 2.545 111.404 108.800 0.099 0.000 2.284 55 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.247 55 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.247 55 G C 0.437 175.317 174.900 -0.034 0.000 1.012 55 G CA 0.016 45.138 45.100 0.036 0.000 0.618 55 G HN 0.859 9.149 8.290 0.000 0.000 0.521 56 G N -0.383 108.379 108.800 -0.062 0.000 2.420 56 G HA2 0.593 4.550 3.960 -0.004 0.000 0.284 56 G HA3 0.593 4.550 3.960 -0.004 0.000 0.284 56 G C -0.452 174.033 174.900 -0.690 0.000 1.177 56 G CA -0.480 44.376 45.100 -0.406 0.000 0.841 56 G HN 0.760 9.050 8.290 0.000 0.000 0.527 57 L N 2.257 123.060 121.223 -0.700 0.000 2.353 57 L HA 0.417 4.755 4.340 -0.004 0.000 0.270 57 L C -1.059 175.488 176.870 -0.538 0.000 1.003 57 L CA -0.785 53.765 54.840 -0.483 0.000 0.862 57 L CB 0.683 42.612 42.059 -0.216 0.000 1.221 57 L HN 0.390 8.620 8.230 0.000 0.000 0.430 58 F N 3.520 123.463 119.950 -0.011 0.000 2.390 58 F HA 0.357 4.885 4.527 0.001 0.000 0.361 58 F C 0.629 176.458 175.800 0.049 0.000 1.124 58 F CA -0.636 57.326 58.000 -0.064 0.000 1.149 58 F CB 0.531 39.498 39.000 -0.054 0.000 1.160 58 F HN 0.233 8.533 8.300 0.000 0.000 0.501 59 K N 5.099 125.558 120.400 0.098 0.000 2.218 59 K HA 0.697 5.015 4.320 -0.004 0.000 0.276 59 K C -0.505 176.180 176.600 0.142 0.000 1.022 59 K CA -0.549 55.788 56.287 0.084 0.000 0.946 59 K CB 1.217 33.724 32.500 0.012 0.000 1.000 59 K HN 0.697 8.947 8.250 0.000 0.000 0.468 60 L N -0.990 120.229 121.223 -0.007 0.000 2.540 60 L HA 0.617 4.955 4.340 -0.004 0.000 0.256 60 L C -1.108 175.674 176.870 -0.147 0.000 1.001 60 L CA -1.279 53.464 54.840 -0.161 0.000 0.843 60 L CB 2.030 43.749 42.059 -0.567 0.000 1.436 60 L HN 0.497 8.727 8.230 0.000 0.000 0.410 61 R N 2.057 122.458 120.500 -0.165 0.000 2.532 61 R HA 0.722 5.060 4.340 -0.004 0.000 0.295 61 R C -1.368 174.806 176.300 -0.210 0.000 0.968 61 R CA -0.727 55.297 56.100 -0.128 0.000 0.916 61 R CB 1.731 31.979 30.300 -0.087 0.000 1.124 61 R HN 0.852 9.122 8.270 0.000 0.000 0.463 62 M N 5.891 125.374 119.600 -0.194 0.000 2.114 62 M HA 0.335 4.812 4.480 -0.004 0.000 0.332 62 M C -1.188 174.849 176.300 -0.437 0.000 1.014 62 M CA -0.566 54.486 55.300 -0.413 0.000 0.956 62 M CB 1.597 33.905 32.600 -0.488 0.000 1.551 62 M HN 0.393 8.683 8.290 0.000 0.000 0.427 63 L N 4.168 125.071 121.223 -0.534 0.000 2.296 63 L HA 0.590 4.928 4.340 -0.004 0.000 0.286 63 L C -1.141 175.360 176.870 -0.615 0.000 1.023 63 L CA -0.481 54.133 54.840 -0.376 0.000 0.812 63 L CB 1.076 43.000 42.059 -0.225 0.000 1.223 63 L HN 0.513 8.743 8.230 0.000 0.000 0.421 64 F N 2.350 122.141 119.950 -0.265 0.000 2.450 64 F HA 0.481 5.009 4.527 0.002 0.000 0.332 64 F C 0.509 176.203 175.800 -0.176 0.000 1.093 64 F CA -0.885 56.909 58.000 -0.343 0.000 1.003 64 F CB 1.212 39.881 39.000 -0.552 0.000 1.151 64 F HN 0.260 8.560 8.300 0.000 0.000 0.474 65 K N 1.143 121.565 120.400 0.037 0.000 2.090 65 K HA 0.143 4.461 4.320 -0.004 0.000 0.250 65 K C 0.403 177.068 176.600 0.108 0.000 1.004 65 K CA -0.301 56.013 56.287 0.045 0.000 0.919 65 K CB 0.862 33.367 32.500 0.007 0.000 1.045 65 K HN 0.539 8.789 8.250 0.000 0.000 0.471 66 D N 0.913 121.358 120.400 0.075 0.000 2.265 66 D HA -0.161 4.477 4.640 -0.004 0.000 0.208 66 D C 0.793 177.153 176.300 0.100 0.000 0.977 66 D CA 1.236 55.285 54.000 0.081 0.000 0.871 66 D CB 0.110 40.940 40.800 0.050 0.000 0.925 66 D HN 0.544 8.914 8.370 0.000 0.000 0.485 67 D N -0.793 119.668 120.400 0.100 0.000 2.358 67 D HA -0.124 4.514 4.640 -0.004 0.000 0.224 67 D C 0.309 176.698 176.300 0.148 0.000 1.123 67 D CA -0.610 53.448 54.000 0.097 0.000 0.833 67 D CB -0.931 39.906 40.800 0.062 0.000 0.946 67 D HN 0.148 8.518 8.370 0.000 0.000 0.505 68 Y N 2.673 123.010 120.300 0.061 0.000 2.497 68 Y HA 0.186 4.734 4.550 -0.004 0.000 0.334 68 Y C -1.660 174.308 175.900 0.113 0.000 1.199 68 Y CA -1.660 56.502 58.100 0.104 0.000 1.425 68 Y CB 1.031 39.572 38.460 0.135 0.000 1.291 68 Y HN -0.132 8.148 8.280 0.000 0.000 0.562 69 P HA 0.102 4.522 4.420 0.000 0.000 0.254 69 P C 0.357 177.778 177.300 0.202 0.000 1.494 69 P CA 0.337 63.174 63.100 -0.438 0.000 0.961 69 P CB 0.418 31.727 31.700 -0.651 0.000 1.493 70 S N -0.012 115.776 115.700 0.147 0.000 2.383 70 S HA -0.034 4.434 4.470 -0.004 0.000 0.227 70 S C 1.217 175.992 174.600 0.291 0.000 1.026 70 S CA 0.939 59.256 58.200 0.194 0.000 0.981 70 S CB -0.226 63.033 63.200 0.099 0.000 0.818 70 S HN 0.475 8.785 8.310 0.000 0.000 0.472 71 S N 1.422 117.205 115.700 0.138 0.000 2.638 71 S HA 0.605 5.073 4.470 -0.004 0.000 0.298 71 S C -2.970 171.261 174.600 -0.616 0.000 1.111 71 S CA -1.740 56.382 58.200 -0.130 0.000 1.027 71 S CB 1.817 64.961 63.200 -0.092 0.000 1.064 71 S HN 0.048 8.358 8.310 0.000 0.000 0.525 72 P HA 0.425 4.845 4.420 0.000 0.000 0.278 72 P C -2.760 174.030 177.300 -0.849 0.000 1.266 72 P CA -1.749 60.278 63.100 -1.790 0.000 0.807 72 P CB -0.223 30.689 31.700 -1.312 0.000 1.094 73 P HA 0.269 4.689 4.420 0.000 0.000 0.279 73 P C -0.679 176.245 177.300 -0.627 0.000 1.252 73 P CA -0.299 62.292 63.100 -0.847 0.000 0.811 73 P CB 0.983 31.913 31.700 -1.284 0.000 1.035 74 K N 1.076 121.141 120.400 -0.558 0.000 2.211 74 K HA 0.437 4.754 4.320 -0.004 0.000 0.275 74 K C -0.693 175.667 176.600 -0.400 0.000 1.024 74 K CA -0.456 55.597 56.287 -0.390 0.000 0.887 74 K CB 0.737 33.063 32.500 -0.289 0.000 1.084 74 K HN 0.461 8.711 8.250 0.000 0.000 0.463 75 C N 2.807 121.900 119.300 -0.344 0.000 2.351 75 C HA 0.451 4.908 4.460 -0.004 0.000 0.326 75 C C -0.151 174.653 174.990 -0.310 0.000 1.272 75 C CA -0.825 57.978 59.018 -0.358 0.000 1.650 75 C CB 0.214 27.724 27.740 -0.384 0.000 2.257 75 C HN 0.799 9.029 8.230 0.000 0.000 0.505 76 K N 2.660 122.877 120.400 -0.304 0.000 2.541 76 K HA 0.514 4.832 4.320 -0.004 0.000 0.250 76 K C -1.348 175.134 176.600 -0.197 0.000 0.950 76 K CA -0.430 55.733 56.287 -0.207 0.000 0.805 76 K CB 0.850 33.279 32.500 -0.118 0.000 1.166 76 K HN 0.515 8.765 8.250 0.000 0.000 0.430 77 F N 2.567 122.467 119.950 -0.084 0.000 2.484 77 F HA 0.142 4.660 4.527 -0.015 0.000 0.360 77 F C 0.413 176.177 175.800 -0.060 0.000 1.101 77 F CA 0.493 58.446 58.000 -0.079 0.000 1.251 77 F CB 0.870 39.821 39.000 -0.083 0.000 1.132 77 F HN 0.417 8.717 8.300 0.000 0.000 0.570 78 E N 5.221 125.509 120.200 0.147 0.000 2.255 78 E HA 0.265 4.613 4.350 -0.004 0.000 0.256 78 E C -2.393 174.230 176.600 0.038 0.000 0.887 78 E CA -1.906 54.538 56.400 0.073 0.000 0.782 78 E CB 1.735 31.456 29.700 0.035 0.000 1.214 78 E HN 0.292 8.652 8.360 0.000 0.000 0.417 79 P HA 0.298 4.718 4.420 0.000 0.000 0.277 79 P C -2.665 174.693 177.300 0.096 0.000 1.271 79 P CA -1.823 61.333 63.100 0.093 0.000 0.795 79 P CB 0.059 31.855 31.700 0.160 0.000 1.101 80 P HA 0.112 4.532 4.420 0.000 0.000 0.265 80 P C -0.415 176.947 177.300 0.103 0.000 1.187 80 P CA 0.707 63.880 63.100 0.121 0.000 0.766 80 P CB 0.256 32.023 31.700 0.112 0.000 0.820 81 L N 2.356 123.598 121.223 0.032 0.000 2.330 81 L HA 0.473 4.810 4.340 -0.004 0.000 0.271 81 L C 0.244 177.199 176.870 0.142 0.000 1.013 81 L CA -1.015 53.836 54.840 0.019 0.000 0.816 81 L CB 0.878 42.735 42.059 -0.337 0.000 1.287 81 L HN 0.277 8.507 8.230 0.000 0.000 0.435 82 F N 3.319 123.322 119.950 0.089 0.000 2.462 82 F HA 0.309 4.839 4.527 0.007 0.000 0.360 82 F C -0.179 175.753 175.800 0.219 0.000 1.134 82 F CA 0.344 58.406 58.000 0.104 0.000 1.148 82 F CB -0.305 38.706 39.000 0.019 0.000 1.147 82 F HN 0.338 8.638 8.300 0.000 0.000 0.550 83 H N 7.099 125.981 119.070 -0.312 0.000 3.140 83 H HA 0.196 4.744 4.556 -0.014 0.000 0.336 83 H C -2.632 172.604 175.328 -0.154 0.000 1.142 83 H CA -1.299 54.671 56.048 -0.130 0.000 1.308 83 H CB 2.361 32.127 29.762 0.007 0.000 1.970 83 H HN 0.213 8.493 8.280 0.000 0.000 0.521 84 P HA -0.080 4.340 4.420 0.000 0.000 0.217 84 P C 0.053 177.369 177.300 0.026 0.000 1.148 84 P CA 1.578 64.573 63.100 -0.176 0.000 0.828 84 P CB 0.279 31.767 31.700 -0.354 0.000 0.783 85 N N -1.746 117.131 118.700 0.294 0.000 2.273 85 N HA 0.135 4.873 4.740 -0.004 0.000 0.231 85 N C -0.948 174.648 175.510 0.143 0.000 1.134 85 N CA -0.054 53.113 53.050 0.195 0.000 0.856 85 N CB 0.482 39.071 38.487 0.170 0.000 1.068 85 N HN -0.087 8.293 8.380 0.000 0.000 0.510 86 V N 1.194 121.205 119.914 0.162 0.000 2.350 86 V HA 0.607 4.724 4.120 -0.004 0.000 0.285 86 V C 0.330 176.470 176.094 0.077 0.000 1.014 86 V CA -1.208 61.157 62.300 0.107 0.000 0.831 86 V CB 0.975 32.854 31.823 0.092 0.000 1.000 86 V HN 0.237 8.427 8.190 0.000 0.000 0.433 87 A N 6.906 129.759 122.820 0.055 0.000 2.429 87 A HA 0.425 4.742 4.320 -0.004 0.000 0.242 87 A C -1.246 176.368 177.584 0.051 0.000 1.088 87 A CA -0.695 51.364 52.037 0.036 0.000 0.784 87 A CB -0.151 18.858 19.000 0.014 0.000 1.038 87 A HN 0.685 8.835 8.150 0.000 0.000 0.501 88 P HA -0.171 4.249 4.420 0.000 0.000 0.217 88 P C 1.560 178.892 177.300 0.055 0.000 1.148 88 P CA 2.081 65.215 63.100 0.055 0.000 0.828 88 P CB 0.031 31.758 31.700 0.045 0.000 0.783 89 S N -2.156 113.567 115.700 0.038 0.000 2.555 89 S HA 0.135 4.602 4.470 -0.004 0.000 0.230 89 S C 1.742 176.368 174.600 0.043 0.000 0.978 89 S CA 0.826 59.045 58.200 0.031 0.000 0.934 89 S CB -1.215 61.991 63.200 0.009 0.000 0.766 89 S HN 0.304 8.614 8.310 0.000 0.000 0.533 90 G N 0.167 109.007 108.800 0.067 0.000 2.194 90 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.236 90 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.236 90 G C 0.190 175.146 174.900 0.093 0.000 0.987 90 G CA 0.070 45.239 45.100 0.114 0.000 0.635 90 G HN 0.606 8.896 8.290 0.000 0.000 0.520 91 T N 0.923 115.492 114.554 0.024 0.000 2.902 91 T HA 0.417 4.765 4.350 -0.004 0.000 0.301 91 T C 0.168 174.860 174.700 -0.014 0.000 1.012 91 T CA 0.807 62.888 62.100 -0.032 0.000 1.151 91 T CB 2.075 70.913 68.868 -0.050 0.000 0.946 91 T HN 1.023 9.263 8.240 0.000 0.000 0.542 92 V N 4.258 124.127 119.914 -0.075 0.000 2.555 92 V HA 0.601 4.719 4.120 -0.004 0.000 0.302 92 V C -0.548 175.487 176.094 -0.100 0.000 1.038 92 V CA -0.558 61.707 62.300 -0.058 0.000 0.887 92 V CB 1.223 33.005 31.823 -0.068 0.000 0.991 92 V HN 1.081 9.271 8.190 0.000 0.000 0.434 93 C N 6.204 125.464 119.300 -0.066 0.000 2.614 93 C HA 0.887 5.345 4.460 -0.004 0.000 0.320 93 C C -0.589 174.372 174.990 -0.049 0.000 1.200 93 C CA -0.646 58.332 59.018 -0.068 0.000 1.700 93 C CB 1.431 29.137 27.740 -0.056 0.000 2.275 93 C HN 0.864 9.094 8.230 0.000 0.000 0.492 94 L N 1.065 122.265 121.223 -0.039 0.000 2.469 94 L HA 0.432 4.769 4.340 -0.004 0.000 0.256 94 L C 1.084 177.959 176.870 0.007 0.000 1.006 94 L CA 0.199 55.030 54.840 -0.015 0.000 0.832 94 L CB 2.075 44.127 42.059 -0.012 0.000 1.421 94 L HN 0.724 8.954 8.230 0.000 0.000 0.410 95 S N 1.140 116.850 115.700 0.018 0.000 2.383 95 S HA -0.123 4.344 4.470 -0.004 0.000 0.229 95 S C 1.629 176.271 174.600 0.070 0.000 1.030 95 S CA 1.864 60.084 58.200 0.032 0.000 1.002 95 S CB -0.455 62.759 63.200 0.024 0.000 0.829 95 S HN 0.635 8.945 8.310 0.000 0.000 0.467 96 I N -1.294 119.325 120.570 0.082 0.000 3.176 96 I HA 0.109 4.277 4.170 -0.004 0.000 0.275 96 I C 1.075 177.358 176.117 0.277 0.000 1.298 96 I CA 1.019 62.411 61.300 0.152 0.000 1.445 96 I CB -0.330 37.739 38.000 0.115 0.000 1.075 96 I HN 0.140 8.350 8.210 0.000 0.000 0.482 97 L N 1.137 122.443 121.223 0.138 0.000 2.769 97 L HA 0.366 4.704 4.340 -0.004 0.000 0.240 97 L C -0.008 176.850 176.870 -0.020 0.000 1.163 97 L CA 0.117 54.980 54.840 0.038 0.000 0.962 97 L CB 0.038 42.057 42.059 -0.066 0.000 1.258 97 L HN 0.248 8.478 8.230 0.000 0.000 0.513 98 E N 0.403 120.647 120.200 0.073 0.000 2.155 98 E HA 0.093 4.441 4.350 -0.004 0.000 0.264 98 E C 0.154 176.826 176.600 0.120 0.000 0.886 98 E CA -0.240 56.183 56.400 0.038 0.000 0.752 98 E CB 2.042 31.756 29.700 0.024 0.000 1.133 98 E HN 0.087 8.447 8.360 0.000 0.000 0.414 99 E N 2.404 122.644 120.200 0.066 0.000 2.097 99 E HA -0.236 4.111 4.350 -0.004 0.000 0.196 99 E C 1.076 177.754 176.600 0.131 0.000 1.000 99 E CA 1.642 58.130 56.400 0.147 0.000 0.804 99 E CB 0.246 29.977 29.700 0.051 0.000 0.740 99 E HN 0.536 8.896 8.360 0.000 0.000 0.454 100 D N -0.775 119.666 120.400 0.069 0.000 2.328 100 D HA -0.017 4.620 4.640 -0.004 0.000 0.226 100 D C 0.896 177.223 176.300 0.045 0.000 1.066 100 D CA 0.382 54.411 54.000 0.048 0.000 0.861 100 D CB 0.252 41.066 40.800 0.024 0.000 0.912 100 D HN 0.103 8.473 8.370 0.000 0.000 0.521 101 K N -0.242 120.196 120.400 0.064 0.000 4.650 101 K HA 0.137 4.455 4.320 -0.004 0.000 0.256 101 K C 0.335 176.969 176.600 0.057 0.000 1.139 101 K CA -0.413 55.904 56.287 0.050 0.000 1.927 101 K CB 0.410 32.935 32.500 0.042 0.000 2.928 101 K HN -0.208 8.042 8.250 0.000 0.000 0.661 102 D N 0.335 120.776 120.400 0.069 0.000 2.349 102 D HA -0.023 4.614 4.640 -0.004 0.000 0.214 102 D C -0.314 176.024 176.300 0.063 0.000 1.063 102 D CA -0.057 53.971 54.000 0.047 0.000 0.847 102 D CB 0.119 40.937 40.800 0.030 0.000 0.933 102 D HN 0.282 8.652 8.370 0.000 0.000 0.513 103 W N 3.347 124.636 121.300 -0.019 0.000 2.210 103 W HA 0.155 4.814 4.660 -0.001 0.000 0.330 103 W C -0.029 176.478 176.519 -0.020 0.000 1.334 103 W CA 0.101 57.436 57.345 -0.017 0.000 1.227 103 W CB 0.557 30.009 29.460 -0.014 0.000 1.178 103 W HN -0.072 8.108 8.180 0.000 0.000 0.560 104 R N 3.795 123.477 120.500 -1.364 0.000 2.709 104 R HA 0.295 4.633 4.340 -0.004 0.000 0.270 104 R C -2.670 172.932 176.300 -1.164 0.000 1.038 104 R CA -1.428 54.067 56.100 -1.007 0.000 0.872 104 R CB 0.908 30.931 30.300 -0.462 0.000 1.259 104 R HN 0.039 8.309 8.270 0.000 0.000 0.473 105 P HA -0.217 4.203 4.420 0.000 0.000 0.217 105 P C 1.084 178.161 177.300 -0.371 0.000 1.148 105 P CA 2.407 65.235 63.100 -0.454 0.000 0.828 105 P CB 0.024 31.569 31.700 -0.258 0.000 0.783 106 A N -1.026 121.597 122.820 -0.329 0.000 2.125 106 A HA -0.102 4.216 4.320 -0.004 0.000 0.219 106 A C 1.160 178.619 177.584 -0.209 0.000 1.156 106 A CA 0.591 52.498 52.037 -0.217 0.000 0.671 106 A CB -1.285 17.612 19.000 -0.173 0.000 0.794 106 A HN 0.162 8.312 8.150 0.000 0.000 0.459 107 I N 1.794 122.157 120.570 -0.346 0.000 2.533 107 I HA 0.125 4.293 4.170 -0.004 0.000 0.284 107 I C 0.888 176.985 176.117 -0.034 0.000 1.109 107 I CA -0.004 61.166 61.300 -0.217 0.000 1.412 107 I CB 0.992 38.790 38.000 -0.336 0.000 1.396 107 I HN 0.316 8.526 8.210 0.000 0.000 0.543 108 T N 2.814 117.399 114.554 0.050 0.000 2.952 108 T HA 0.495 4.843 4.350 -0.004 0.000 0.286 108 T C 1.166 175.951 174.700 0.141 0.000 1.024 108 T CA -0.795 61.372 62.100 0.112 0.000 1.029 108 T CB 1.735 70.661 68.868 0.096 0.000 1.094 108 T HN 0.410 8.650 8.240 0.000 0.000 0.515 109 I N 0.561 121.206 120.570 0.125 0.000 2.226 109 I HA -0.112 4.055 4.170 -0.004 0.000 0.245 109 I C 2.804 178.990 176.117 0.115 0.000 1.100 109 I CA 1.398 62.719 61.300 0.036 0.000 1.374 109 I CB -0.322 37.590 38.000 -0.146 0.000 1.057 109 I HN 0.810 9.020 8.210 0.000 0.000 0.413 110 K N 1.012 121.570 120.400 0.263 0.000 2.063 110 K HA -0.249 4.069 4.320 -0.004 0.000 0.208 110 K C 2.116 178.789 176.600 0.123 0.000 1.048 110 K CA 1.615 58.086 56.287 0.308 0.000 0.928 110 K CB -0.055 32.587 32.500 0.237 0.000 0.713 110 K HN 0.367 8.617 8.250 0.000 0.000 0.442 111 Q N 0.410 120.266 119.800 0.094 0.000 2.050 111 Q HA -0.149 4.189 4.340 -0.004 0.000 0.202 111 Q C 2.242 178.281 176.000 0.065 0.000 0.980 111 Q CA 1.825 57.664 55.803 0.060 0.000 0.840 111 Q CB -0.137 28.631 28.738 0.050 0.000 0.898 111 Q HN 0.387 8.657 8.270 0.000 0.000 0.424 112 I N 0.609 121.225 120.570 0.076 0.000 2.127 112 I HA -0.329 3.839 4.170 -0.004 0.000 0.241 112 I C 2.237 178.381 176.117 0.045 0.000 1.075 112 I CA 1.219 62.549 61.300 0.050 0.000 1.334 112 I CB -0.314 37.701 38.000 0.024 0.000 1.040 112 I HN 0.221 8.431 8.210 0.000 0.000 0.405 113 L N 0.086 121.356 121.223 0.080 0.000 2.017 113 L HA -0.241 4.097 4.340 -0.004 0.000 0.208 113 L C 2.559 179.598 176.870 0.282 0.000 1.073 113 L CA 1.402 56.358 54.840 0.192 0.000 0.745 113 L CB -0.574 41.678 42.059 0.321 0.000 0.894 113 L HN 0.293 8.523 8.230 0.000 0.000 0.432 114 L N -0.501 120.811 121.223 0.149 0.000 2.083 114 L HA -0.131 4.206 4.340 -0.004 0.000 0.209 114 L C 2.656 179.597 176.870 0.119 0.000 1.083 114 L CA 1.266 56.184 54.840 0.131 0.000 0.752 114 L CB -1.036 41.026 42.059 0.006 0.000 0.899 114 L HN 0.327 8.557 8.230 0.000 0.000 0.433 115 G N 0.216 109.061 108.800 0.075 0.000 2.418 115 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.217 115 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.217 115 G C 1.577 176.491 174.900 0.023 0.000 1.158 115 G CA 0.559 45.685 45.100 0.043 0.000 0.771 115 G HN 0.288 8.578 8.290 0.000 0.000 0.545 116 I N 0.134 120.719 120.570 0.026 0.000 2.353 116 I HA -0.155 4.013 4.170 -0.004 0.000 0.248 116 I C 2.814 178.916 176.117 -0.025 0.000 1.119 116 I CA 1.144 62.433 61.300 -0.019 0.000 1.417 116 I CB -0.217 37.757 38.000 -0.043 0.000 1.078 116 I HN 0.257 8.467 8.210 0.000 0.000 0.421 117 Q N 1.244 121.088 119.800 0.073 0.000 2.084 117 Q HA -0.294 4.044 4.340 -0.004 0.000 0.202 117 Q C 2.160 178.135 176.000 -0.042 0.000 0.978 117 Q CA 1.955 57.788 55.803 0.050 0.000 0.844 117 Q CB -0.083 28.814 28.738 0.264 0.000 0.898 117 Q HN 0.492 8.762 8.270 0.000 0.000 0.426 118 E N -0.082 120.126 120.200 0.013 0.000 2.110 118 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 118 E C 2.080 178.652 176.600 -0.047 0.000 0.988 118 E CA 0.989 57.390 56.400 0.002 0.000 0.804 118 E CB -0.086 29.632 29.700 0.030 0.000 0.745 118 E HN 0.363 8.723 8.360 0.000 0.000 0.458 119 L N 1.027 122.206 121.223 -0.074 0.000 2.083 119 L HA -0.166 4.172 4.340 -0.004 0.000 0.209 119 L C 2.142 178.939 176.870 -0.121 0.000 1.083 119 L CA 1.360 56.153 54.840 -0.079 0.000 0.752 119 L CB -0.321 41.673 42.059 -0.108 0.000 0.899 119 L HN 0.216 8.446 8.230 0.000 0.000 0.433 120 L N -0.495 120.478 121.223 -0.417 0.000 2.043 120 L HA -0.260 4.078 4.340 -0.004 0.000 0.212 120 L C 2.151 178.665 176.870 -0.593 0.000 1.075 120 L CA 1.947 56.244 54.840 -0.905 0.000 0.752 120 L CB -0.671 40.458 42.059 -1.551 0.000 0.891 120 L HN 0.423 8.653 8.230 0.000 0.000 0.432 121 N N -0.578 117.932 118.700 -0.316 0.000 2.392 121 N HA -0.049 4.689 4.740 -0.004 0.000 0.177 121 N C 0.045 175.663 175.510 0.180 0.000 1.066 121 N CA 0.381 53.489 53.050 0.098 0.000 0.895 121 N CB 0.498 39.072 38.487 0.147 0.000 0.988 121 N HN 0.247 8.627 8.380 0.000 0.000 0.457 122 E N 0.679 120.934 120.200 0.092 0.000 3.037 122 E HA 0.271 4.619 4.350 -0.004 0.000 0.220 122 E C -2.528 174.095 176.600 0.038 0.000 1.142 122 E CA -1.944 54.503 56.400 0.078 0.000 0.888 122 E CB 1.357 31.093 29.700 0.060 0.000 1.329 122 E HN 0.261 8.621 8.360 0.000 0.000 0.409 123 P HA -0.056 4.364 4.420 0.000 0.000 0.268 123 P C -0.405 176.823 177.300 -0.120 0.000 1.208 123 P CA -0.235 62.783 63.100 -0.137 0.000 0.777 123 P CB 0.519 31.873 31.700 -0.576 0.000 0.875 124 N N 2.999 121.661 118.700 -0.063 0.000 2.645 124 N HA 0.070 4.807 4.740 -0.004 0.000 0.233 124 N C 0.683 176.160 175.510 -0.055 0.000 1.058 124 N CA -0.138 52.887 53.050 -0.041 0.000 0.942 124 N CB -0.228 38.251 38.487 -0.012 0.000 1.210 124 N HN 0.146 8.526 8.380 0.000 0.000 0.512 125 I N 1.914 122.452 120.570 -0.053 0.000 2.916 125 I HA -0.139 4.029 4.170 -0.004 0.000 0.267 125 I C 1.315 177.487 176.117 0.092 0.000 1.263 125 I CA 0.803 62.133 61.300 0.049 0.000 1.471 125 I CB -0.716 37.326 38.000 0.070 0.000 1.089 125 I HN 0.467 8.677 8.210 0.000 0.000 0.468 126 Q N 0.377 120.188 119.800 0.019 0.000 2.354 126 Q HA 0.016 4.353 4.340 -0.004 0.000 0.203 126 Q C 0.060 176.024 176.000 -0.059 0.000 0.933 126 Q CA 0.782 56.581 55.803 -0.006 0.000 0.901 126 Q CB 0.292 29.030 28.738 -0.001 0.000 1.007 126 Q HN 0.407 8.677 8.270 0.000 0.000 0.495 127 D N 0.696 121.056 120.400 -0.066 0.000 2.739 127 D HA 0.170 4.807 4.640 -0.004 0.000 0.335 127 D C -2.506 173.735 176.300 -0.098 0.000 1.216 127 D CA -1.061 52.888 54.000 -0.085 0.000 0.808 127 D CB 1.010 41.779 40.800 -0.051 0.000 1.121 127 D HN 0.131 8.501 8.370 0.000 0.000 0.499 128 P HA 0.163 4.583 4.420 0.000 0.000 0.272 128 P C 0.178 177.414 177.300 -0.107 0.000 1.240 128 P CA -0.202 62.813 63.100 -0.140 0.000 0.791 128 P CB 1.747 33.280 31.700 -0.279 0.000 0.978 129 A N 0.535 123.326 122.820 -0.048 0.000 2.419 129 A HA 0.115 4.433 4.320 -0.004 0.000 0.233 129 A C 0.846 178.419 177.584 -0.018 0.000 1.217 129 A CA 0.295 52.314 52.037 -0.031 0.000 0.944 129 A CB 0.013 19.011 19.000 -0.005 0.000 1.025 129 A HN 0.636 8.786 8.150 0.000 0.000 0.524 130 Q N -1.109 118.684 119.800 -0.013 0.000 2.372 130 Q HA 0.658 4.996 4.340 -0.004 0.000 0.273 130 Q C 0.184 176.201 176.000 0.029 0.000 1.078 130 Q CA 0.062 55.871 55.803 0.011 0.000 0.806 130 Q CB 2.090 30.838 28.738 0.017 0.000 1.332 130 Q HN 0.131 8.401 8.270 0.000 0.000 0.435 131 A N 3.074 125.923 122.820 0.049 0.000 1.943 131 A HA -0.043 4.275 4.320 -0.004 0.000 0.213 131 A C 1.323 178.996 177.584 0.149 0.000 1.181 131 A CA 1.074 53.167 52.037 0.095 0.000 0.653 131 A CB -0.108 18.932 19.000 0.068 0.000 0.833 131 A HN 0.850 9.000 8.150 0.000 0.000 0.451 132 E N 0.511 120.786 120.200 0.124 0.000 2.031 132 E HA -0.048 4.299 4.350 -0.004 0.000 0.193 132 E C 2.234 178.940 176.600 0.177 0.000 0.994 132 E CA 1.541 58.042 56.400 0.168 0.000 0.800 132 E CB -0.444 29.376 29.700 0.201 0.000 0.752 132 E HN 0.537 8.897 8.360 0.000 0.000 0.447 133 A N 0.081 122.899 122.820 -0.005 0.000 1.930 133 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 133 A C 2.146 179.728 177.584 -0.003 0.000 1.175 133 A CA 1.448 53.312 52.037 -0.288 0.000 0.627 133 A CB -0.853 17.674 19.000 -0.787 0.000 0.815 133 A HN 0.416 8.566 8.150 0.000 0.000 0.443 134 Y N 1.301 121.549 120.300 -0.086 0.000 2.128 134 Y HA -0.206 4.348 4.550 0.008 0.000 0.284 134 Y C 2.592 178.515 175.900 0.037 0.000 1.154 134 Y CA 2.386 60.447 58.100 -0.066 0.000 1.149 134 Y CB -0.755 37.665 38.460 -0.067 0.000 0.976 134 Y HN 0.295 8.575 8.280 0.000 0.000 0.505 135 T N 1.313 115.912 114.554 0.075 0.000 2.708 135 T HA -0.199 4.149 4.350 -0.004 0.000 0.266 135 T C 1.982 176.682 174.700 -0.000 0.000 1.037 135 T CA 2.152 64.260 62.100 0.014 0.000 1.146 135 T CB -0.453 68.487 68.868 0.120 0.000 0.865 135 T HN 0.375 8.615 8.240 0.000 0.000 0.435 136 I N -0.251 120.395 120.570 0.127 0.000 2.315 136 I HA -0.143 4.025 4.170 -0.004 0.000 0.248 136 I C 2.247 178.441 176.117 0.129 0.000 1.117 136 I CA 1.298 62.710 61.300 0.187 0.000 1.404 136 I CB -0.412 37.821 38.000 0.388 0.000 1.071 136 I HN 0.232 8.442 8.210 0.000 0.000 0.419 137 Y N 1.178 121.426 120.300 -0.087 0.000 2.165 137 Y HA -0.335 4.215 4.550 0.001 0.000 0.286 137 Y C 2.654 178.345 175.900 -0.347 0.000 1.155 137 Y CA 1.829 59.658 58.100 -0.451 0.000 1.164 137 Y CB -0.280 37.682 38.460 -0.830 0.000 0.978 137 Y HN 0.189 8.469 8.280 0.000 0.000 0.513 138 C N -0.216 118.938 119.300 -0.243 0.000 2.485 138 C HA -0.055 4.402 4.460 -0.004 0.000 0.277 138 C C 2.386 177.262 174.990 -0.189 0.000 1.376 138 C CA 0.864 59.722 59.018 -0.267 0.000 1.759 138 C CB -0.859 26.661 27.740 -0.367 0.000 1.970 138 C HN 0.603 8.833 8.230 0.000 0.000 0.509 139 Q N -0.076 119.646 119.800 -0.130 0.000 2.376 139 Q HA 0.096 4.434 4.340 -0.004 0.000 0.206 139 Q C 0.262 176.225 176.000 -0.062 0.000 0.921 139 Q CA 0.620 56.379 55.803 -0.074 0.000 0.911 139 Q CB 0.253 28.971 28.738 -0.032 0.000 1.032 139 Q HN 0.471 8.741 8.270 0.000 0.000 0.510 140 N N -0.073 118.587 118.700 -0.065 0.000 2.969 140 N HA 0.080 4.818 4.740 -0.004 0.000 0.230 140 N C -0.314 175.172 175.510 -0.039 0.000 1.397 140 N CA -0.002 53.022 53.050 -0.043 0.000 0.762 140 N CB 0.711 39.196 38.487 -0.003 0.000 1.495 140 N HN -0.132 8.248 8.380 0.000 0.000 0.583 141 R N 1.370 121.794 120.500 -0.126 0.000 2.091 141 R HA 0.012 4.350 4.340 -0.004 0.000 0.238 141 R C 1.199 177.509 176.300 0.017 0.000 1.136 141 R CA 1.911 57.923 56.100 -0.145 0.000 0.959 141 R CB -0.682 29.472 30.300 -0.243 0.000 0.856 141 R HN 0.369 8.639 8.270 0.000 0.000 0.437 142 V N 0.700 120.611 119.914 -0.004 0.000 2.287 142 V HA -0.233 3.885 4.120 -0.004 0.000 0.248 142 V C 2.298 178.405 176.094 0.022 0.000 1.053 142 V CA 2.257 64.563 62.300 0.010 0.000 1.027 142 V CB -0.612 31.206 31.823 -0.009 0.000 0.646 142 V HN 0.426 8.616 8.190 0.000 0.000 0.447 143 E N -0.367 119.848 120.200 0.026 0.000 2.110 143 E HA -0.261 4.087 4.350 -0.004 0.000 0.193 143 E C 2.031 178.658 176.600 0.044 0.000 0.988 143 E CA 1.713 58.122 56.400 0.016 0.000 0.804 143 E CB -0.567 29.146 29.700 0.021 0.000 0.745 143 E HN 0.680 9.040 8.360 0.000 0.000 0.458 144 Y N 1.350 121.660 120.300 0.017 0.000 2.097 144 Y HA -0.193 4.351 4.550 -0.011 0.000 0.282 144 Y C 1.934 177.886 175.900 0.088 0.000 1.152 144 Y CA 2.257 60.431 58.100 0.123 0.000 1.136 144 Y CB -0.127 38.408 38.460 0.125 0.000 0.975 144 Y HN 0.033 8.313 8.280 0.000 0.000 0.498 145 E N 0.697 120.956 120.200 0.098 0.000 2.160 145 E HA -0.234 4.113 4.350 -0.004 0.000 0.195 145 E C 2.086 178.598 176.600 -0.147 0.000 0.991 145 E CA 1.386 57.774 56.400 -0.021 0.000 0.810 145 E CB -0.345 29.398 29.700 0.072 0.000 0.742 145 E HN 0.557 8.917 8.360 0.000 0.000 0.466 146 K N 0.615 120.943 120.400 -0.121 0.000 2.057 146 K HA -0.101 4.217 4.320 -0.004 0.000 0.206 146 K C 2.131 178.591 176.600 -0.234 0.000 1.050 146 K CA 0.776 56.975 56.287 -0.146 0.000 0.935 146 K CB 0.163 32.599 32.500 -0.107 0.000 0.715 146 K HN -0.117 8.133 8.250 0.000 0.000 0.439 147 R N 0.514 120.824 120.500 -0.317 0.000 2.096 147 R HA -0.084 4.254 4.340 -0.004 0.000 0.235 147 R C 2.280 178.297 176.300 -0.471 0.000 1.127 147 R CA 0.995 56.802 56.100 -0.487 0.000 0.968 147 R CB -0.736 29.053 30.300 -0.853 0.000 0.861 147 R HN 0.145 8.415 8.270 0.000 0.000 0.440 148 V N 1.167 120.792 119.914 -0.482 0.000 2.343 148 V HA -0.225 3.892 4.120 -0.004 0.000 0.247 148 V C 2.523 178.328 176.094 -0.482 0.000 1.051 148 V CA 1.639 63.580 62.300 -0.599 0.000 1.036 148 V CB -0.426 30.921 31.823 -0.792 0.000 0.654 148 V HN 0.305 8.495 8.190 0.000 0.000 0.451 149 R N 0.103 120.406 120.500 -0.329 0.000 2.081 149 R HA -0.132 4.206 4.340 -0.004 0.000 0.235 149 R C 2.444 178.643 176.300 -0.169 0.000 1.131 149 R CA 1.508 57.483 56.100 -0.208 0.000 0.960 149 R CB -0.636 29.580 30.300 -0.140 0.000 0.856 149 R HN 0.534 8.804 8.270 0.000 0.000 0.436 150 A N 1.089 123.794 122.820 -0.192 0.000 1.933 150 A HA -0.252 4.066 4.320 -0.004 0.000 0.218 150 A C 2.113 179.596 177.584 -0.168 0.000 1.175 150 A CA 1.499 53.433 52.037 -0.172 0.000 0.628 150 A CB -0.495 18.390 19.000 -0.192 0.000 0.814 150 A HN 0.412 8.562 8.150 0.000 0.000 0.444 151 Q N -0.566 119.132 119.800 -0.170 0.000 2.119 151 Q HA -0.057 4.281 4.340 -0.004 0.000 0.201 151 Q C 2.103 178.166 176.000 0.106 0.000 0.972 151 Q CA 1.412 57.178 55.803 -0.061 0.000 0.847 151 Q CB -0.347 28.389 28.738 -0.004 0.000 0.903 151 Q HN 0.577 8.847 8.270 0.000 0.000 0.433 152 A N 1.082 123.942 122.820 0.066 0.000 1.933 152 A HA -0.183 4.134 4.320 -0.004 0.000 0.218 152 A C 1.950 179.564 177.584 0.051 0.000 1.175 152 A CA 1.566 53.720 52.037 0.196 0.000 0.628 152 A CB -0.310 18.758 19.000 0.112 0.000 0.814 152 A HN 0.331 8.481 8.150 0.000 0.000 0.444 153 K N -0.438 119.942 120.400 -0.033 0.000 2.062 153 K HA -0.112 4.205 4.320 -0.004 0.000 0.205 153 K C 2.185 178.716 176.600 -0.114 0.000 1.051 153 K CA 1.403 57.651 56.287 -0.066 0.000 0.941 153 K CB -0.158 32.295 32.500 -0.078 0.000 0.719 153 K HN 0.484 8.734 8.250 0.000 0.000 0.440 154 K N 0.379 120.656 120.400 -0.204 0.000 2.152 154 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 154 K C 0.527 176.867 176.600 -0.433 0.000 1.048 154 K CA 1.211 57.275 56.287 -0.371 0.000 0.933 154 K CB 0.062 32.215 32.500 -0.578 0.000 0.721 154 K HN -0.003 8.247 8.250 0.000 0.000 0.447 155 F N 0.707 120.624 119.950 -0.055 0.000 2.819 155 F HA 0.341 4.865 4.527 -0.006 0.000 0.294 155 F C 0.208 175.884 175.800 -0.207 0.000 1.166 155 F CA -0.754 57.173 58.000 -0.121 0.000 1.374 155 F CB 0.270 39.186 39.000 -0.140 0.000 0.956 155 F HN -0.070 8.230 8.300 0.000 0.000 0.509 156 A N 0.582 123.388 122.820 -0.022 0.000 2.328 156 A HA 0.632 4.949 4.320 -0.004 0.000 0.284 156 A C -1.675 175.893 177.584 -0.028 0.000 1.160 156 A CA -1.248 50.759 52.037 -0.049 0.000 0.818 156 A CB -0.098 18.877 19.000 -0.041 0.000 1.087 156 A HN 0.122 8.272 8.150 0.000 0.000 0.504 157 P HA 0.000 4.420 4.420 0.000 0.000 0.216 157 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 157 P CB 0.000 31.686 31.700 -0.024 0.000 0.726