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 1bsn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMTYHLDVVS AEQQMFSGLV EKIQVTGSEG ELGIYPGHAP LLTAIKPGMI DATA SEQUENCE RIVKQHGHEE FIYLSGGILE VQPGNVTVLA DTAIRGQDLD EARAMEAKRK DATA SEQUENCE AEEHISSSHG DVDYAQASAE LAKAIAQLRV IELTKKAM 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 A HA 0.000 4.343 4.320 0.038 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 M N 0.780 120.419 119.600 0.066 0.000 2.783 2 M HA 0.154 4.701 4.480 0.112 0.000 0.443 2 M C -1.723 174.664 176.300 0.145 0.000 1.265 2 M CA -0.015 55.343 55.300 0.097 0.000 0.844 2 M CB 1.860 34.498 32.600 0.063 0.000 1.596 2 M HN 0.083 8.406 8.290 0.055 0.000 0.546 3 T N -1.174 113.462 114.554 0.137 0.000 2.824 3 T HA 0.459 5.005 4.350 0.128 -0.119 0.282 3 T C -0.739 174.081 174.700 0.200 0.000 0.993 3 T CA -1.522 60.654 62.100 0.127 0.000 0.967 3 T CB 1.168 70.060 68.868 0.040 0.000 0.960 3 T HN -0.572 7.734 8.240 0.110 0.000 0.441 4 Y N 2.705 123.047 120.300 0.071 0.000 2.790 4 Y HA 0.342 4.946 4.550 0.089 0.000 0.323 4 Y C -3.106 172.885 175.900 0.151 0.000 1.230 4 Y CA -2.562 55.590 58.100 0.086 0.000 1.121 4 Y CB 1.388 39.874 38.460 0.044 0.000 1.328 4 Y HN 0.787 8.998 8.280 -0.116 0.000 0.514 5 H N 1.739 120.877 119.070 0.114 0.000 2.505 5 H HA 0.856 5.571 4.556 -0.064 -0.198 0.338 5 H C -1.491 173.932 175.328 0.158 0.000 1.057 5 H CA -2.391 53.680 56.048 0.037 0.000 1.202 5 H CB 2.349 32.152 29.762 0.068 0.000 1.466 5 H HN 0.078 8.616 8.280 0.429 0.000 0.499 6 L N 3.376 124.491 121.223 -0.179 0.000 2.386 6 L HA 0.948 5.316 4.340 -0.264 -0.187 0.271 6 L C -2.330 174.523 176.870 -0.027 0.000 0.993 6 L CA -1.302 53.448 54.840 -0.150 0.000 0.819 6 L CB 4.112 46.204 42.059 0.054 0.000 1.294 6 L HN 0.061 8.389 8.230 0.164 0.000 0.414 7 D N 4.381 124.733 120.400 -0.080 0.000 2.492 7 D HA 0.729 5.700 4.640 0.205 -0.208 0.248 7 D C -2.406 173.938 176.300 0.073 0.000 1.101 7 D CA -0.292 53.760 54.000 0.086 0.000 0.840 7 D CB 4.198 45.050 40.800 0.086 0.000 1.209 7 D HN 0.734 9.012 8.370 -0.153 0.000 0.524 8 V N 7.054 127.038 119.914 0.117 0.000 2.380 8 V HA 0.597 4.919 4.120 0.038 -0.179 0.286 8 V C -2.959 173.175 176.094 0.067 0.000 1.015 8 V CA -2.910 59.432 62.300 0.071 0.000 0.834 8 V CB 1.817 33.680 31.823 0.067 0.000 1.009 8 V HN 0.864 9.058 8.190 0.182 0.105 0.428 9 V N 5.508 125.447 119.914 0.042 0.000 2.769 9 V HA 0.775 5.006 4.120 0.042 -0.086 0.312 9 V C -1.794 174.313 176.094 0.022 0.000 1.061 9 V CA -3.569 58.752 62.300 0.035 0.000 0.931 9 V CB 2.659 34.501 31.823 0.032 0.000 1.010 9 V HN 0.025 8.234 8.190 0.032 0.000 0.433 10 S N 5.111 120.824 115.700 0.023 0.000 2.552 10 S HA 0.661 5.286 4.470 0.010 -0.150 0.314 10 S C -0.354 174.257 174.600 0.018 0.000 1.099 10 S CA -1.133 57.076 58.200 0.016 0.000 1.070 10 S CB 1.827 65.038 63.200 0.018 0.000 0.998 10 S HN -0.390 7.936 8.310 0.028 0.000 0.474 11 A N 8.229 131.058 122.820 0.014 0.000 5.023 11 A HA -0.337 3.990 4.320 0.012 0.000 0.346 11 A C -0.699 176.894 177.584 0.014 0.000 1.724 11 A CA 2.291 54.336 52.037 0.014 0.000 0.700 11 A CB -1.263 17.747 19.000 0.017 0.000 1.464 11 A HN 0.608 8.764 8.150 0.011 0.000 0.404 12 E N 0.667 120.876 120.200 0.016 0.000 3.651 12 E HA 0.187 4.545 4.350 0.013 0.000 0.220 12 E C -1.323 175.286 176.600 0.015 0.000 1.222 12 E CA -0.503 55.905 56.400 0.014 0.000 1.114 12 E CB 0.139 29.846 29.700 0.011 0.000 1.278 12 E HN 0.278 8.648 8.360 0.018 0.000 0.412 13 Q N 0.521 120.332 119.800 0.018 0.000 2.578 13 Q HA 0.113 4.461 4.340 0.013 0.000 0.284 13 Q C -2.198 173.814 176.000 0.021 0.000 0.960 13 Q CA -0.468 55.346 55.803 0.018 0.000 0.809 13 Q CB 3.595 32.347 28.738 0.025 0.000 1.462 13 Q HN -0.445 7.836 8.270 0.019 0.000 0.392 14 Q N 2.405 122.214 119.800 0.016 0.000 2.398 14 Q HA 0.164 4.519 4.340 0.025 0.000 0.251 14 Q C -0.480 175.536 176.000 0.027 0.000 0.999 14 Q CA -0.023 55.789 55.803 0.015 0.000 0.874 14 Q CB 0.444 29.176 28.738 -0.010 0.000 1.215 14 Q HN 0.555 8.831 8.270 0.010 0.000 0.470 15 M N 1.935 121.570 119.600 0.059 0.000 2.299 15 M HA 0.048 4.572 4.480 0.073 0.000 0.264 15 M C -0.035 176.363 176.300 0.162 0.000 1.095 15 M CA 2.480 57.837 55.300 0.094 0.000 1.165 15 M CB 1.631 34.292 32.600 0.101 0.000 1.349 15 M HN -0.416 7.912 8.290 0.064 0.000 0.446 16 F N -1.420 118.530 119.950 0.000 0.000 2.722 16 F HA 0.141 4.664 4.527 -0.007 0.000 0.336 16 F C -2.987 172.825 175.800 0.020 0.000 1.216 16 F CA -0.345 57.654 58.000 -0.001 0.000 1.065 16 F CB 3.350 42.344 39.000 -0.010 0.000 1.325 16 F HN -0.729 7.680 8.300 0.182 0.000 0.524 17 S N 6.645 122.200 115.700 -0.243 0.000 2.496 17 S HA 0.793 5.629 4.470 0.233 -0.226 0.221 17 S C -1.178 173.363 174.600 -0.098 0.000 1.260 17 S CA -1.630 56.577 58.200 0.011 0.000 1.181 17 S CB 1.350 64.564 63.200 0.024 0.000 1.136 17 S HN 0.129 8.094 8.310 -0.575 0.000 0.467 18 G N 2.522 111.370 108.800 0.080 0.000 2.441 18 G HA2 -0.013 3.870 3.960 -0.128 0.000 0.225 18 G HA3 -0.013 3.827 3.960 -0.199 0.000 0.225 18 G C -2.291 172.738 174.900 0.215 0.000 1.200 18 G CA 0.569 45.661 45.100 -0.014 0.000 0.947 18 G HN -0.218 8.295 8.290 0.371 0.000 0.484 19 L N 0.831 122.091 121.223 0.062 0.000 2.380 19 L HA 0.538 5.073 4.340 0.075 -0.150 0.273 19 L C -0.300 176.639 176.870 0.114 0.000 1.138 19 L CA 0.408 55.290 54.840 0.070 0.000 0.832 19 L CB 0.720 42.790 42.059 0.019 0.000 1.124 19 L HN 0.184 8.392 8.230 -0.037 0.000 0.454 20 V N 1.564 121.396 119.914 -0.136 0.000 3.087 20 V HA 0.372 4.594 4.120 0.004 -0.099 0.306 20 V C -2.479 173.373 176.094 -0.403 0.000 1.187 20 V CA -1.880 60.267 62.300 -0.256 0.000 0.999 20 V CB 4.619 36.135 31.823 -0.512 0.000 1.049 20 V HN 1.069 8.975 8.190 -0.290 0.110 0.431 21 E N 6.922 127.036 120.200 -0.143 0.000 2.152 21 E HA 0.247 4.772 4.350 0.071 -0.132 0.195 21 E C -0.730 176.001 176.600 0.217 0.000 0.934 21 E CA 0.913 57.334 56.400 0.036 0.000 0.869 21 E CB 2.728 32.449 29.700 0.034 0.000 0.842 21 E HN 0.348 8.654 8.360 -0.090 0.000 0.472 22 K N -2.362 118.123 120.400 0.141 0.000 2.557 22 K HA 0.454 5.142 4.320 0.376 -0.143 0.257 22 K C -2.333 174.329 176.600 0.104 0.000 0.933 22 K CA -0.666 55.751 56.287 0.217 0.000 0.820 22 K CB 3.478 36.072 32.500 0.157 0.000 1.330 22 K HN -0.875 7.400 8.250 0.041 0.000 0.432 23 I N 0.687 121.326 120.570 0.116 0.000 2.465 23 I HA 0.897 5.217 4.170 -0.021 -0.163 0.291 23 I C -2.175 173.967 176.117 0.043 0.000 1.014 23 I CA -2.247 59.056 61.300 0.006 0.000 1.093 23 I CB 3.316 41.262 38.000 -0.091 0.000 1.267 23 I HN 0.820 9.150 8.210 0.200 0.000 0.431 24 Q N 6.721 126.542 119.800 0.036 0.000 2.348 24 Q HA 0.419 4.796 4.340 0.062 0.000 0.265 24 Q C -1.871 174.143 176.000 0.023 0.000 0.998 24 Q CA -1.422 54.408 55.803 0.044 0.000 0.831 24 Q CB 2.619 31.385 28.738 0.046 0.000 1.251 24 Q HN 1.085 9.251 8.270 0.030 0.121 0.456 25 V N 7.215 127.134 119.914 0.009 0.000 2.394 25 V HA 0.199 4.427 4.120 0.000 -0.107 0.282 25 V C -0.752 175.346 176.094 0.007 0.000 1.031 25 V CA -1.257 61.040 62.300 -0.004 0.000 0.881 25 V CB 0.778 32.581 31.823 -0.034 0.000 0.982 25 V HN 0.596 8.881 8.190 0.012 -0.087 0.451 26 T N 8.662 123.224 114.554 0.014 0.000 2.864 26 T HA 0.334 4.694 4.350 0.016 0.000 0.310 26 T C -0.993 173.718 174.700 0.019 0.000 1.040 26 T CA -0.464 61.647 62.100 0.019 0.000 0.977 26 T CB 0.816 69.699 68.868 0.025 0.000 0.976 26 T HN 0.832 8.973 8.240 0.018 0.109 0.459 27 G N 5.086 113.892 108.800 0.009 0.000 2.451 27 G HA2 0.301 4.322 3.960 0.020 0.000 0.188 27 G HA3 0.301 4.293 3.960 -0.011 -0.039 0.188 27 G C -1.175 173.732 174.900 0.013 0.000 1.512 27 G CA 0.379 45.483 45.100 0.007 0.000 0.679 27 G HN 0.331 8.625 8.290 0.007 0.000 0.640 28 S N -0.392 115.311 115.700 0.006 0.000 4.696 28 S HA 0.019 4.495 4.470 0.010 0.000 0.185 28 S C -0.962 173.641 174.600 0.004 0.000 1.139 28 S CA 0.305 58.509 58.200 0.006 0.000 1.227 28 S CB 1.319 64.521 63.200 0.004 0.000 1.682 28 S HN -0.046 8.265 8.310 0.000 0.000 0.551 29 E N 3.445 123.646 120.200 0.002 0.000 1.993 29 E HA 0.114 4.467 4.350 0.004 0.000 0.271 29 E C -0.935 175.670 176.600 0.008 0.000 1.008 29 E CA -0.206 56.196 56.400 0.003 0.000 0.814 29 E CB -0.183 29.517 29.700 -0.000 0.000 1.098 29 E HN 0.038 8.397 8.360 -0.002 0.000 0.407 30 G N 5.345 114.153 108.800 0.014 0.000 3.269 30 G HA2 -0.178 3.800 3.960 0.030 0.000 0.668 30 G HA3 -0.178 3.799 3.960 0.028 0.000 0.668 30 G C -0.143 174.773 174.900 0.026 0.000 1.100 30 G CA -0.610 44.505 45.100 0.025 0.000 0.940 30 G HN 0.094 8.392 8.290 0.013 0.000 0.438 31 E N 4.217 124.435 120.200 0.030 0.000 2.452 31 E HA 0.074 4.558 4.350 0.022 -0.120 0.293 31 E C -1.107 175.522 176.600 0.048 0.000 1.535 31 E CA -0.674 55.744 56.400 0.029 0.000 1.816 31 E CB -0.433 29.281 29.700 0.023 0.000 1.494 31 E HN 0.182 8.560 8.360 0.030 0.000 0.464 32 L N -0.783 120.476 121.223 0.060 0.000 2.341 32 L HA 0.198 4.616 4.340 0.131 0.000 0.267 32 L C -0.975 175.915 176.870 0.033 0.000 1.009 32 L CA -1.409 53.495 54.840 0.107 0.000 0.819 32 L CB 2.593 44.763 42.059 0.186 0.000 1.323 32 L HN -0.551 7.617 8.230 0.045 0.089 0.425 33 G N 0.232 109.052 108.800 0.033 0.000 2.887 33 G HA2 0.344 4.225 3.960 -0.131 0.000 0.210 33 G HA3 0.344 4.508 3.960 -0.050 -0.234 0.210 33 G C -1.764 172.872 174.900 -0.439 0.000 1.964 33 G CA -0.331 44.698 45.100 -0.119 0.000 0.738 33 G HN 0.029 8.437 8.290 0.196 0.000 0.790 34 I N -0.818 119.512 120.570 -0.400 0.000 2.841 34 I HA 0.321 3.563 4.170 -1.548 0.000 0.298 34 I C -2.352 173.464 176.117 -0.502 0.000 1.304 34 I CA -2.133 58.673 61.300 -0.823 0.000 1.019 34 I CB 3.475 41.184 38.000 -0.484 0.000 1.282 34 I HN 0.045 8.192 8.210 -0.105 0.000 0.432 35 Y N -0.922 119.164 120.300 -0.358 0.000 2.725 35 Y HA 0.672 5.208 4.550 -0.023 0.000 0.333 35 Y C -2.173 173.504 175.900 -0.372 0.000 1.242 35 Y CA -3.173 54.797 58.100 -0.216 0.000 1.059 35 Y CB 0.676 39.111 38.460 -0.042 0.000 1.306 35 Y HN 0.376 7.897 8.280 -1.266 0.000 0.454 36 P HA -0.024 4.330 4.420 -0.109 0.000 0.256 36 P C -0.671 176.666 177.300 0.063 0.000 1.688 36 P CA 0.133 63.246 63.100 0.022 0.000 1.162 36 P CB -1.510 30.281 31.700 0.152 0.000 1.870 37 G N 3.112 111.917 108.800 0.008 0.000 2.441 37 G HA2 -0.244 3.721 3.960 0.008 0.000 0.139 37 G HA3 -0.244 3.768 3.960 0.086 0.000 0.139 37 G C -1.276 173.682 174.900 0.096 0.000 1.067 37 G CA -0.431 44.701 45.100 0.054 0.000 0.766 37 G HN -0.196 8.006 8.290 -0.113 0.021 0.484 38 H N 0.023 118.995 119.070 -0.164 0.000 2.495 38 H HA 0.225 4.713 4.556 -0.114 0.000 0.350 38 H C -0.992 174.243 175.328 -0.154 0.000 1.202 38 H CA -0.725 55.165 56.048 -0.263 0.000 1.322 38 H CB 2.125 31.502 29.762 -0.643 0.000 1.544 38 H HN -0.287 7.948 8.280 -0.074 0.000 0.565 39 A N 1.935 124.226 122.820 -0.882 0.000 2.346 39 A HA 0.205 4.358 4.320 -0.278 0.000 0.252 39 A C -1.420 175.969 177.584 -0.324 0.000 1.089 39 A CA -1.737 50.005 52.037 -0.492 0.000 0.797 39 A CB -0.353 18.370 19.000 -0.462 0.000 1.047 39 A HN 0.184 7.354 8.150 -1.633 0.000 0.494 40 P HA -0.039 4.340 4.420 -0.067 0.000 0.249 40 P C -1.970 175.289 177.300 -0.068 0.000 1.737 40 P CA -0.510 62.537 63.100 -0.089 0.000 1.128 40 P CB -1.532 30.128 31.700 -0.067 0.000 1.942 41 L N 3.186 124.387 121.223 -0.036 0.000 2.281 41 L HA 0.144 4.470 4.340 -0.023 0.000 0.285 41 L C -1.168 175.699 176.870 -0.005 0.000 1.074 41 L CA -0.295 54.543 54.840 -0.004 0.000 0.817 41 L CB 0.564 42.669 42.059 0.077 0.000 1.168 41 L HN -0.126 8.069 8.230 -0.009 0.029 0.434 42 L N 4.925 126.140 121.223 -0.012 0.000 2.678 42 L HA 0.511 4.998 4.340 -0.013 -0.155 0.250 42 L C -0.531 176.332 176.870 -0.012 0.000 1.455 42 L CA -0.560 54.272 54.840 -0.013 0.000 0.823 42 L CB 0.302 42.353 42.059 -0.015 0.000 1.107 42 L HN 0.520 8.741 8.230 -0.015 0.000 0.514 43 T N -0.175 114.373 114.554 -0.010 0.000 2.550 43 T HA 0.249 4.593 4.350 -0.011 0.000 0.256 43 T C -1.909 172.783 174.700 -0.014 0.000 0.866 43 T CA -2.076 60.017 62.100 -0.011 0.000 1.163 43 T CB 1.630 70.493 68.868 -0.008 0.000 1.460 43 T HN -0.196 8.038 8.240 -0.009 0.000 0.498 44 A N -0.601 122.210 122.820 -0.014 0.000 2.305 44 A HA 0.520 4.941 4.320 -0.021 -0.114 0.322 44 A C -0.480 177.090 177.584 -0.025 0.000 1.187 44 A CA -1.493 50.533 52.037 -0.020 0.000 0.825 44 A CB 1.169 20.159 19.000 -0.018 0.000 1.164 44 A HN 0.186 8.329 8.150 -0.012 0.000 0.498 45 I N 3.183 123.732 120.570 -0.034 0.000 2.836 45 I HA -0.108 4.038 4.170 -0.040 0.000 0.285 45 I C -0.566 175.523 176.117 -0.046 0.000 1.174 45 I CA 0.954 62.228 61.300 -0.044 0.000 1.405 45 I CB 1.289 39.255 38.000 -0.057 0.000 1.385 45 I HN 0.795 8.865 8.210 -0.035 0.119 0.594 46 K N 6.788 127.161 120.400 -0.046 0.000 2.174 46 K HA 0.273 4.571 4.320 -0.037 0.000 0.275 46 K C -2.050 174.507 176.600 -0.072 0.000 1.015 46 K CA -2.882 53.379 56.287 -0.043 0.000 0.933 46 K CB -0.319 32.165 32.500 -0.026 0.000 1.025 46 K HN 0.296 8.520 8.250 -0.044 0.000 0.463 47 P HA 0.082 4.607 4.420 -0.206 -0.229 0.276 47 P C -1.247 175.994 177.300 -0.099 0.000 1.235 47 P CA -0.833 62.191 63.100 -0.126 0.000 0.772 47 P CB 0.826 32.485 31.700 -0.070 0.000 0.871 48 G N 1.653 110.331 108.800 -0.204 0.000 2.455 48 G HA2 0.145 4.214 3.960 0.182 0.000 0.223 48 G HA3 0.145 4.318 3.960 0.026 -0.197 0.223 48 G C -2.750 172.155 174.900 0.009 0.000 1.226 48 G CA 0.648 45.747 45.100 -0.002 0.000 0.948 48 G HN 0.452 8.479 8.290 -0.439 0.000 0.478 49 M N -1.669 118.006 119.600 0.126 0.000 2.508 49 M HA 0.863 5.594 4.480 0.200 -0.131 0.327 49 M C -2.211 174.137 176.300 0.080 0.000 1.160 49 M CA -0.599 54.799 55.300 0.163 0.000 0.980 49 M CB 4.341 37.059 32.600 0.198 0.000 1.693 49 M HN 0.201 8.555 8.290 0.106 0.000 0.452 50 I N 0.716 121.340 120.570 0.089 0.000 2.533 50 I HA 0.874 5.258 4.170 0.044 -0.188 0.290 50 I C -2.849 173.335 176.117 0.112 0.000 1.056 50 I CA -2.460 58.876 61.300 0.059 0.000 1.057 50 I CB 4.122 42.126 38.000 0.007 0.000 1.240 50 I HN 1.252 9.416 8.210 0.126 0.121 0.423 51 R N 8.951 129.515 120.500 0.107 0.000 2.265 51 R HA 0.535 5.212 4.340 0.326 -0.141 0.319 51 R C -1.664 174.686 176.300 0.084 0.000 1.006 51 R CA -1.176 55.035 56.100 0.185 0.000 0.880 51 R CB 2.123 32.517 30.300 0.158 0.000 1.077 51 R HN 0.972 9.183 8.270 0.070 0.102 0.454 52 I N 7.369 127.969 120.570 0.051 0.000 2.382 52 I HA 0.214 4.421 4.170 -0.122 -0.110 0.286 52 I C -1.749 174.341 176.117 -0.045 0.000 1.002 52 I CA -0.828 60.399 61.300 -0.122 0.000 1.135 52 I CB 2.609 40.359 38.000 -0.416 0.000 1.288 52 I HN 1.204 9.368 8.210 0.119 0.118 0.448 53 V N 9.629 129.532 119.914 -0.019 0.000 2.405 53 V HA 0.010 4.185 4.120 0.092 0.000 0.264 53 V C -1.148 174.966 176.094 0.034 0.000 1.048 53 V CA -0.858 61.469 62.300 0.046 0.000 0.966 53 V CB -0.586 31.273 31.823 0.059 0.000 1.015 53 V HN 1.098 9.163 8.190 -0.030 0.108 0.477 54 K N 7.420 127.891 120.400 0.118 0.000 2.469 54 K HA -0.175 4.328 4.320 0.305 0.000 0.274 54 K C 0.820 177.484 176.600 0.107 0.000 0.983 54 K CA 0.794 57.195 56.287 0.190 0.000 0.974 54 K CB 0.845 33.462 32.500 0.194 0.000 0.913 54 K HN -0.403 7.930 8.250 0.138 0.000 0.493 55 Q N 3.633 123.487 119.800 0.090 0.000 2.217 55 Q HA -0.318 4.070 4.340 -0.009 -0.054 0.209 55 Q C -0.645 175.398 176.000 0.070 0.000 0.988 55 Q CA 2.601 58.424 55.803 0.033 0.000 0.878 55 Q CB 0.336 29.089 28.738 0.024 0.000 0.909 55 Q HN -0.043 8.221 8.270 0.139 0.089 0.424 56 H N -3.808 115.262 119.070 -0.000 0.000 3.151 56 H HA -0.019 4.531 4.556 -0.009 0.000 0.333 56 H C -1.389 173.894 175.328 -0.075 0.000 1.093 56 H CA -0.407 55.626 56.048 -0.024 0.000 1.342 56 H CB 1.843 31.590 29.762 -0.026 0.000 1.983 56 H HN -0.654 7.689 8.280 0.142 0.023 0.503 57 G N 4.459 113.267 108.800 0.014 0.000 1.920 57 G HA2 -0.232 3.455 3.960 -0.455 0.000 0.210 57 G HA3 -0.232 3.527 3.960 -0.335 0.000 0.210 57 G C -1.334 173.359 174.900 -0.345 0.000 1.302 57 G CA -0.106 44.795 45.100 -0.331 0.000 1.333 57 G HN 0.336 8.753 8.290 0.212 0.000 0.452 58 H N 1.696 120.801 119.070 0.059 0.000 3.043 58 H HA 0.462 5.062 4.556 0.073 0.000 0.302 58 H C -1.837 173.535 175.328 0.074 0.000 1.506 58 H CA -1.036 55.049 56.048 0.061 0.000 1.282 58 H CB 2.975 32.755 29.762 0.030 0.000 1.914 58 H HN -0.079 8.127 8.280 -0.123 0.000 0.625 59 E N -1.071 119.261 120.200 0.220 0.000 2.320 59 E HA 0.389 4.900 4.350 0.140 -0.077 0.264 59 E C -1.140 175.435 176.600 -0.041 0.000 0.923 59 E CA -1.300 55.186 56.400 0.143 0.000 0.796 59 E CB 2.870 32.693 29.700 0.203 0.000 1.262 59 E HN 0.048 8.552 8.360 0.239 0.000 0.428 60 E N -1.380 118.749 120.200 -0.118 0.000 2.392 60 E HA 0.493 4.170 4.350 -1.121 0.000 0.269 60 E C -1.986 174.382 176.600 -0.386 0.000 0.924 60 E CA -2.110 53.970 56.400 -0.533 0.000 0.784 60 E CB 4.783 34.390 29.700 -0.156 0.000 1.292 60 E HN 0.655 9.028 8.360 0.022 0.000 0.447 61 F N -1.900 118.098 119.950 0.079 0.000 2.507 61 F HA 0.974 5.720 4.527 0.048 -0.190 0.328 61 F C -0.951 174.898 175.800 0.083 0.000 1.136 61 F CA -2.187 55.852 58.000 0.064 0.000 0.930 61 F CB 1.099 40.133 39.000 0.056 0.000 1.166 61 F HN 0.416 8.115 8.300 -1.002 0.000 0.436 62 I N -0.401 120.290 120.570 0.202 0.000 2.910 62 I HA 0.370 4.643 4.170 0.171 0.000 0.310 62 I C -2.281 173.955 176.117 0.200 0.000 1.043 62 I CA -1.675 59.724 61.300 0.166 0.000 1.053 62 I CB 3.859 41.923 38.000 0.107 0.000 1.242 62 I HN 0.982 9.201 8.210 0.187 0.104 0.452 63 Y N 3.805 124.145 120.300 0.066 0.000 2.442 63 Y HA 0.847 5.581 4.550 0.048 -0.155 0.344 63 Y C -2.681 173.241 175.900 0.036 0.000 0.976 63 Y CA -2.173 55.957 58.100 0.050 0.000 1.040 63 Y CB 3.778 42.267 38.460 0.048 0.000 1.228 63 Y HN 0.888 9.316 8.280 0.245 0.000 0.451 64 L N 0.824 121.455 121.223 -0.985 0.000 2.472 64 L HA 0.829 5.135 4.340 -0.424 -0.220 0.260 64 L C -0.883 175.507 176.870 -0.799 0.000 0.963 64 L CA -1.190 53.255 54.840 -0.657 0.000 0.829 64 L CB 3.101 45.001 42.059 -0.266 0.000 1.348 64 L HN 0.560 8.112 8.230 -1.130 0.000 0.408 65 S N 1.855 117.306 115.700 -0.414 0.000 2.667 65 S HA 0.201 4.528 4.470 -0.239 0.000 0.251 65 S C -0.670 173.864 174.600 -0.111 0.000 1.075 65 S CA -0.231 57.855 58.200 -0.191 0.000 1.130 65 S CB -0.122 63.091 63.200 0.022 0.000 0.795 65 S HN -0.178 7.991 8.310 -0.234 0.000 0.462 66 G N -3.116 105.601 108.800 -0.138 0.000 2.539 66 G HA2 -0.188 3.876 3.960 -0.080 0.000 0.686 66 G HA3 -0.188 3.739 3.960 -0.055 0.000 0.686 66 G C -2.310 172.552 174.900 -0.064 0.000 1.258 66 G CA -0.515 44.537 45.100 -0.079 0.000 0.846 66 G HN -0.607 7.464 8.290 -0.205 0.096 0.647 67 G N -2.274 106.497 108.800 -0.049 0.000 2.316 67 G HA2 0.457 4.385 3.960 -0.027 0.000 0.296 67 G HA3 0.457 4.449 3.960 -0.039 -0.055 0.296 67 G C -2.495 172.387 174.900 -0.030 0.000 1.399 67 G CA 0.221 45.300 45.100 -0.036 0.000 0.833 67 G HN -0.526 7.737 8.290 -0.046 0.000 0.565 68 I N -0.252 120.304 120.570 -0.023 0.000 2.428 68 I HA 0.502 4.796 4.170 -0.022 -0.137 0.296 68 I C -1.414 174.689 176.117 -0.023 0.000 0.985 68 I CA -0.566 60.721 61.300 -0.020 0.000 1.260 68 I CB 2.335 40.327 38.000 -0.014 0.000 1.389 68 I HN 0.652 8.770 8.210 -0.019 0.081 0.484 69 L N 3.304 124.511 121.223 -0.026 0.000 2.409 69 L HA 0.974 5.441 4.340 -0.029 -0.144 0.262 69 L C -2.470 174.384 176.870 -0.028 0.000 0.992 69 L CA -1.660 53.160 54.840 -0.032 0.000 0.817 69 L CB 4.321 46.351 42.059 -0.047 0.000 1.350 69 L HN 0.224 8.440 8.230 -0.024 0.000 0.411 70 E N -0.426 119.756 120.200 -0.030 0.000 2.292 70 E HA 0.761 5.279 4.350 -0.021 -0.180 0.272 70 E C -2.100 174.479 176.600 -0.035 0.000 0.881 70 E CA -2.152 54.233 56.400 -0.025 0.000 0.754 70 E CB 3.984 33.674 29.700 -0.018 0.000 1.201 70 E HN 1.034 9.259 8.360 -0.034 0.114 0.425 71 V N 2.494 122.390 119.914 -0.031 0.000 2.472 71 V HA 0.127 4.208 4.120 -0.065 0.000 0.290 71 V C -0.881 175.192 176.094 -0.036 0.000 1.037 71 V CA -1.691 60.582 62.300 -0.044 0.000 0.908 71 V CB 1.815 33.624 31.823 -0.023 0.000 0.985 71 V HN -0.144 8.033 8.190 -0.022 0.000 0.454 72 Q N 7.354 127.132 119.800 -0.036 0.000 2.495 72 Q HA 0.544 4.875 4.340 -0.014 0.000 0.283 72 Q C -2.017 173.975 176.000 -0.013 0.000 1.097 72 Q CA -3.251 52.544 55.803 -0.014 0.000 0.836 72 Q CB 1.800 30.541 28.738 0.005 0.000 1.426 72 Q HN 0.709 8.857 8.270 -0.049 0.093 0.459 73 P HA 0.012 4.429 4.420 -0.005 0.000 0.241 73 P C -0.642 176.678 177.300 0.032 0.000 1.760 73 P CA 0.491 63.596 63.100 0.008 0.000 1.081 73 P CB -1.529 30.177 31.700 0.010 0.000 1.975 74 G N 0.781 109.605 108.800 0.040 0.000 2.624 74 G HA2 -0.263 3.761 3.960 0.107 0.000 0.190 74 G HA3 -0.263 3.758 3.960 0.101 0.000 0.190 74 G C -2.476 172.523 174.900 0.165 0.000 1.008 74 G CA 0.002 45.163 45.100 0.100 0.000 0.731 74 G HN 0.442 8.691 8.290 0.009 0.047 0.478 75 N N -1.736 117.030 118.700 0.110 0.000 2.774 75 N HA 1.038 6.075 4.740 0.221 -0.165 0.264 75 N C -2.460 173.049 175.510 -0.002 0.000 1.415 75 N CA -1.308 51.800 53.050 0.097 0.000 0.815 75 N CB 3.115 41.652 38.487 0.084 0.000 1.514 75 N HN -0.780 7.636 8.380 0.061 0.000 0.523 76 V N -0.888 118.991 119.914 -0.059 0.000 2.777 76 V HA 0.613 4.815 4.120 -0.061 -0.119 0.306 76 V C -2.164 173.876 176.094 -0.091 0.000 1.112 76 V CA -2.001 60.258 62.300 -0.068 0.000 0.917 76 V CB 3.639 35.417 31.823 -0.074 0.000 1.018 76 V HN 0.674 8.777 8.190 -0.145 0.000 0.426 77 T N 10.519 125.036 114.554 -0.061 0.000 2.856 77 T HA 0.833 5.329 4.350 -0.048 -0.175 0.283 77 T C -1.831 172.853 174.700 -0.028 0.000 1.008 77 T CA -1.687 60.389 62.100 -0.040 0.000 0.997 77 T CB 2.110 70.968 68.868 -0.017 0.000 0.992 77 T HN 0.484 8.695 8.240 -0.049 0.000 0.454 78 V N 2.563 122.467 119.914 -0.016 0.000 2.841 78 V HA 0.965 5.214 4.120 -0.022 -0.142 0.310 78 V C -3.270 172.820 176.094 -0.006 0.000 1.090 78 V CA -2.320 59.969 62.300 -0.018 0.000 0.930 78 V CB 3.582 35.388 31.823 -0.029 0.000 1.014 78 V HN 1.003 9.190 8.190 -0.005 0.000 0.425 79 L N 5.585 126.803 121.223 -0.010 0.000 2.376 79 L HA 0.835 5.368 4.340 0.002 -0.191 0.275 79 L C -1.915 174.948 176.870 -0.011 0.000 0.987 79 L CA -1.002 53.835 54.840 -0.004 0.000 0.828 79 L CB 3.356 45.415 42.059 -0.001 0.000 1.249 79 L HN 1.148 9.245 8.230 -0.015 0.124 0.409 80 A N 3.094 125.908 122.820 -0.010 0.000 2.475 80 A HA 0.455 4.763 4.320 -0.021 0.000 0.281 80 A C -2.282 175.297 177.584 -0.007 0.000 1.263 80 A CA -1.135 50.891 52.037 -0.019 0.000 0.776 80 A CB 3.039 22.016 19.000 -0.038 0.000 1.347 80 A HN 0.502 8.650 8.150 -0.003 0.000 0.443 81 D N -0.782 119.614 120.400 -0.008 0.000 3.094 81 D HA 0.145 4.791 4.640 0.010 0.000 0.267 81 D C -0.041 176.271 176.300 0.019 0.000 1.542 81 D CA 1.294 55.298 54.000 0.007 0.000 1.157 81 D CB 2.153 42.958 40.800 0.008 0.000 1.098 81 D HN -0.132 8.227 8.370 -0.018 0.000 0.340 82 T N 3.782 118.351 114.554 0.025 0.000 2.759 82 T HA -0.103 4.289 4.350 0.069 0.000 0.273 82 T C -1.691 173.052 174.700 0.072 0.000 0.938 82 T CA 2.149 64.288 62.100 0.065 0.000 1.197 82 T CB -0.277 68.650 68.868 0.098 0.000 0.887 82 T HN -0.092 8.157 8.240 0.015 0.000 0.540 83 A N 7.167 130.039 122.820 0.087 0.000 2.330 83 A HA 0.712 5.201 4.320 0.071 -0.126 0.327 83 A C -1.436 176.248 177.584 0.167 0.000 1.155 83 A CA -1.689 50.407 52.037 0.099 0.000 0.803 83 A CB 2.818 21.854 19.000 0.061 0.000 1.208 83 A HN 0.066 8.261 8.150 0.077 0.000 0.477 84 I N 1.450 122.167 120.570 0.244 0.000 2.775 84 I HA 0.191 4.587 4.170 0.136 -0.144 0.295 84 I C -1.800 174.435 176.117 0.197 0.000 1.287 84 I CA -0.541 60.890 61.300 0.218 0.000 1.029 84 I CB 5.327 43.470 38.000 0.238 0.000 1.282 84 I HN 0.791 9.149 8.210 0.246 0.000 0.426 85 R N 2.849 123.423 120.500 0.123 0.000 2.607 85 R HA 0.355 4.774 4.340 0.132 0.000 0.261 85 R C 1.674 178.047 176.300 0.120 0.000 1.051 85 R CA -0.877 55.291 56.100 0.113 0.000 1.110 85 R CB 2.024 32.364 30.300 0.067 0.000 1.158 85 R HN 0.812 9.611 8.270 0.092 -0.474 0.543 86 G N -0.023 108.870 108.800 0.156 0.000 2.450 86 G HA2 -0.297 3.772 3.960 0.181 0.000 0.220 86 G HA3 -0.297 3.857 3.960 0.322 0.000 0.220 86 G C -1.050 173.921 174.900 0.118 0.000 1.130 86 G CA 2.091 47.310 45.100 0.198 0.000 0.760 86 G HN 0.041 8.418 8.290 0.146 0.000 0.557 87 Q N -2.635 117.218 119.800 0.088 0.000 2.656 87 Q HA 0.108 4.474 4.340 0.045 0.000 0.389 87 Q C -1.124 174.897 176.000 0.035 0.000 0.883 87 Q CA -1.260 54.575 55.803 0.054 0.000 1.056 87 Q CB -1.265 27.505 28.738 0.054 0.000 1.391 87 Q HN -0.482 7.819 8.270 0.085 0.020 0.399 88 D N 2.214 122.634 120.400 0.033 0.000 2.156 88 D HA -0.318 4.341 4.640 0.032 0.000 0.190 88 D C 0.008 176.318 176.300 0.016 0.000 0.998 88 D CA 3.443 57.459 54.000 0.027 0.000 0.842 88 D CB 0.292 41.107 40.800 0.025 0.000 0.974 88 D HN -0.228 8.164 8.370 0.036 0.000 0.447 89 L N -4.244 116.984 121.223 0.009 0.000 2.604 89 L HA 0.066 4.411 4.340 0.007 0.000 0.150 89 L C -1.165 175.706 176.870 0.002 0.000 1.292 89 L CA 0.446 55.289 54.840 0.005 0.000 0.977 89 L CB 1.455 43.516 42.059 0.003 0.000 1.943 89 L HN -0.243 7.990 8.230 0.005 0.000 0.508 90 D N 0.299 120.697 120.400 -0.004 0.000 2.264 90 D HA 0.170 4.808 4.640 -0.004 0.000 0.250 90 D C -0.299 175.996 176.300 -0.009 0.000 1.113 90 D CA 0.503 54.499 54.000 -0.007 0.000 0.871 90 D CB 0.830 41.623 40.800 -0.012 0.000 1.167 90 D HN -0.129 8.237 8.370 -0.007 0.000 0.447 91 E N 4.802 124.999 120.200 -0.005 0.000 2.048 91 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 91 E C 1.856 178.449 176.600 -0.011 0.000 0.956 91 E CA 1.642 58.040 56.400 -0.004 0.000 0.846 91 E CB 0.534 30.236 29.700 0.003 0.000 0.827 91 E HN 0.411 8.770 8.360 -0.003 0.000 0.466 92 A N -0.355 122.459 122.820 -0.009 0.000 1.978 92 A HA -0.283 4.030 4.320 -0.012 0.000 0.220 92 A C 1.976 179.550 177.584 -0.016 0.000 1.170 92 A CA 2.494 54.524 52.037 -0.011 0.000 0.636 92 A CB -0.741 18.254 19.000 -0.009 0.000 0.810 92 A HN 0.494 8.641 8.150 -0.006 0.000 0.448 93 R N -1.464 119.026 120.500 -0.017 0.000 2.159 93 R HA -0.344 3.985 4.340 -0.019 0.000 0.237 93 R C 1.561 177.843 176.300 -0.030 0.000 1.131 93 R CA 2.647 58.735 56.100 -0.021 0.000 0.982 93 R CB -0.231 30.056 30.300 -0.020 0.000 0.868 93 R HN -0.100 8.140 8.270 -0.014 0.021 0.453 94 A N -0.574 122.225 122.820 -0.035 0.000 1.948 94 A HA -0.293 3.990 4.320 -0.062 0.000 0.220 94 A C 2.214 179.773 177.584 -0.042 0.000 1.177 94 A CA 2.887 54.895 52.037 -0.050 0.000 0.636 94 A CB -0.798 18.169 19.000 -0.054 0.000 0.815 94 A HN -0.380 7.724 8.150 -0.030 0.027 0.449 95 M N -2.865 116.717 119.600 -0.031 0.000 2.175 95 M HA -0.339 4.125 4.480 -0.025 0.000 0.264 95 M C 1.761 178.047 176.300 -0.023 0.000 1.063 95 M CA 3.869 59.154 55.300 -0.025 0.000 1.119 95 M CB -0.167 32.422 32.600 -0.018 0.000 1.377 95 M HN -0.358 7.800 8.290 -0.027 0.116 0.415 96 E N -0.011 120.175 120.200 -0.023 0.000 2.058 96 E HA -0.407 3.932 4.350 -0.018 0.000 0.194 96 E C 1.843 178.426 176.600 -0.028 0.000 0.997 96 E CA 3.424 59.811 56.400 -0.022 0.000 0.801 96 E CB -0.174 29.513 29.700 -0.021 0.000 0.746 96 E HN -0.661 7.590 8.360 -0.024 0.096 0.450 97 A N -0.928 121.871 122.820 -0.035 0.000 1.892 97 A HA -0.344 3.948 4.320 -0.047 0.000 0.218 97 A C 1.917 179.479 177.584 -0.038 0.000 1.188 97 A CA 3.504 55.515 52.037 -0.043 0.000 0.631 97 A CB -1.002 17.967 19.000 -0.053 0.000 0.822 97 A HN -0.362 7.766 8.150 -0.036 0.000 0.447 98 K N -1.624 118.757 120.400 -0.031 0.000 2.009 98 K HA -0.410 3.900 4.320 -0.016 0.000 0.210 98 K C 2.238 178.831 176.600 -0.011 0.000 1.049 98 K CA 3.268 59.543 56.287 -0.019 0.000 0.929 98 K CB -0.170 32.320 32.500 -0.017 0.000 0.714 98 K HN -0.689 7.541 8.250 -0.034 0.000 0.440 99 R N -1.599 118.893 120.500 -0.013 0.000 2.083 99 R HA -0.336 4.002 4.340 -0.002 0.000 0.237 99 R C 2.784 179.081 176.300 -0.006 0.000 1.137 99 R CA 3.672 59.768 56.100 -0.007 0.000 0.951 99 R CB -0.065 30.230 30.300 -0.008 0.000 0.851 99 R HN -0.158 8.102 8.270 -0.016 0.000 0.434 100 K N -2.176 118.214 120.400 -0.018 0.000 2.097 100 K HA -0.258 4.055 4.320 -0.011 0.000 0.206 100 K C 2.285 178.862 176.600 -0.038 0.000 1.049 100 K CA 3.071 59.341 56.287 -0.028 0.000 0.933 100 K CB -0.134 32.335 32.500 -0.052 0.000 0.717 100 K HN -0.003 8.233 8.250 -0.023 0.000 0.442 101 A N -0.255 122.544 122.820 -0.035 0.000 1.930 101 A HA -0.254 4.026 4.320 -0.066 0.000 0.217 101 A C 1.692 179.303 177.584 0.045 0.000 1.175 101 A CA 2.825 54.852 52.037 -0.018 0.000 0.627 101 A CB -0.660 18.335 19.000 -0.009 0.000 0.815 101 A HN 0.380 8.303 8.150 -0.032 0.207 0.443 102 E N -1.286 118.934 120.200 0.033 0.000 2.070 102 E HA -0.471 3.907 4.350 0.046 0.000 0.197 102 E C 2.098 178.729 176.600 0.051 0.000 1.004 102 E CA 3.338 59.761 56.400 0.039 0.000 0.805 102 E CB -0.096 29.616 29.700 0.019 0.000 0.744 102 E HN 0.210 8.579 8.360 0.015 0.000 0.451 103 E N -1.767 118.468 120.200 0.059 0.000 2.049 103 E HA -0.421 3.951 4.350 0.037 0.000 0.198 103 E C 2.571 179.246 176.600 0.125 0.000 1.007 103 E CA 3.242 59.688 56.400 0.077 0.000 0.809 103 E CB -0.155 29.602 29.700 0.095 0.000 0.749 103 E HN -0.815 7.569 8.360 0.045 0.003 0.450 104 H N -1.925 117.145 119.070 0.000 0.000 2.422 104 H HA -0.190 4.369 4.556 0.005 0.000 0.298 104 H C 2.184 177.517 175.328 0.008 0.000 1.098 104 H CA 2.467 58.522 56.048 0.012 0.000 1.315 104 H CB 0.310 30.092 29.762 0.033 0.000 1.382 104 H HN -0.694 7.755 8.280 0.282 0.000 0.523 105 I N -3.936 116.706 120.570 0.120 0.000 3.793 105 I HA -0.095 4.104 4.170 0.049 0.000 0.315 105 I C -0.171 175.845 176.117 -0.169 0.000 1.275 105 I CA -0.194 61.126 61.300 0.032 0.000 1.214 105 I CB -0.157 37.946 38.000 0.172 0.000 1.018 105 I HN -0.634 7.540 8.210 0.140 0.120 0.439 106 S N -0.997 114.639 115.700 -0.108 0.000 2.399 106 S HA -0.191 4.205 4.470 -0.123 0.000 0.231 106 S C -0.306 174.159 174.600 -0.224 0.000 1.022 106 S CA 2.357 60.476 58.200 -0.134 0.000 0.983 106 S CB 0.511 63.669 63.200 -0.070 0.000 0.803 106 S HN -0.261 7.823 8.310 -0.038 0.203 0.480 107 S N -2.362 113.181 115.700 -0.262 0.000 2.596 107 S HA 0.125 4.374 4.470 -0.368 0.000 0.270 107 S C -1.650 172.755 174.600 -0.325 0.000 1.155 107 S CA -0.399 57.621 58.200 -0.299 0.000 0.827 107 S CB 0.486 63.585 63.200 -0.169 0.000 1.130 107 S HN -0.528 7.633 8.310 -0.220 0.018 0.467 108 S N 0.697 116.189 115.700 -0.347 0.000 2.630 108 S HA 0.068 4.517 4.470 -0.036 0.000 0.274 108 S C -1.884 172.523 174.600 -0.321 0.000 0.915 108 S CA 0.104 58.196 58.200 -0.180 0.000 1.079 108 S CB 0.218 63.388 63.200 -0.050 0.000 1.360 108 S HN 0.041 8.091 8.310 -0.433 0.000 0.455 109 H N -0.326 118.782 119.070 0.064 0.000 3.199 109 H HA 0.365 4.976 4.556 0.091 0.000 0.292 109 H C -1.255 174.139 175.328 0.109 0.000 1.600 109 H CA -0.364 55.732 56.048 0.081 0.000 1.235 109 H CB 2.949 32.732 29.762 0.035 0.000 1.839 109 H HN 0.459 8.845 8.280 0.178 0.000 0.623 110 G N -0.798 108.141 108.800 0.231 0.000 2.781 110 G HA2 -0.274 3.748 3.960 0.103 0.000 0.683 110 G HA3 -0.274 3.755 3.960 0.114 0.000 0.683 110 G C -0.185 174.773 174.900 0.098 0.000 1.390 110 G CA -0.484 44.694 45.100 0.130 0.000 0.850 110 G HN 0.055 8.508 8.290 0.273 0.000 0.557 111 D N -0.657 119.774 120.400 0.052 0.000 2.232 111 D HA -0.015 4.641 4.640 0.026 0.000 0.220 111 D C 1.139 177.425 176.300 -0.024 0.000 0.982 111 D CA 1.777 55.788 54.000 0.019 0.000 0.892 111 D CB 0.263 41.070 40.800 0.013 0.000 1.040 111 D HN -0.004 8.394 8.370 0.047 0.000 0.463 112 V N -4.452 115.449 119.914 -0.020 0.000 3.252 112 V HA 0.218 4.289 4.120 -0.083 0.000 0.350 112 V C -0.883 175.189 176.094 -0.038 0.000 1.329 112 V CA 0.299 62.571 62.300 -0.046 0.000 1.258 112 V CB -0.351 31.454 31.823 -0.028 0.000 1.208 112 V HN -0.396 7.793 8.190 -0.002 0.000 0.462 113 D N 3.080 123.471 120.400 -0.015 0.000 2.237 113 D HA -0.125 4.529 4.640 0.023 0.000 0.267 113 D C 1.112 177.421 176.300 0.014 0.000 1.226 113 D CA 1.029 55.046 54.000 0.028 0.000 0.947 113 D CB 0.726 41.578 40.800 0.086 0.000 0.941 113 D HN -0.616 7.666 8.370 -0.004 0.086 0.333 114 Y N 0.727 121.030 120.300 0.004 0.000 2.256 114 Y HA -0.374 4.181 4.550 0.009 0.000 0.288 114 Y C 1.251 177.155 175.900 0.006 0.000 1.155 114 Y CA 2.916 61.016 58.100 0.000 0.000 1.203 114 Y CB -0.539 37.907 38.460 -0.023 0.000 0.980 114 Y HN -0.572 7.856 8.280 0.247 0.000 0.530 115 A N -1.508 120.640 122.820 -1.120 0.000 1.948 115 A HA -0.447 3.047 4.320 -1.376 0.000 0.220 115 A C 2.317 179.656 177.584 -0.409 0.000 1.177 115 A CA 2.921 54.393 52.037 -0.942 0.000 0.636 115 A CB -1.259 17.433 19.000 -0.513 0.000 0.815 115 A HN 0.313 8.008 8.150 -0.734 0.015 0.449 116 Q N -2.005 117.653 119.800 -0.237 0.000 2.050 116 Q HA -0.325 3.956 4.340 -0.099 0.000 0.202 116 Q C 2.291 178.251 176.000 -0.067 0.000 0.980 116 Q CA 3.192 58.931 55.803 -0.108 0.000 0.840 116 Q CB -0.105 28.600 28.738 -0.055 0.000 0.898 116 Q HN -0.391 7.628 8.270 -0.225 0.116 0.424 117 A N -0.731 122.067 122.820 -0.037 0.000 2.024 117 A HA -0.261 4.088 4.320 0.049 0.000 0.220 117 A C 2.144 179.751 177.584 0.038 0.000 1.164 117 A CA 2.540 54.603 52.037 0.043 0.000 0.643 117 A CB -1.240 17.840 19.000 0.132 0.000 0.806 117 A HN -0.532 7.508 8.150 -0.052 0.079 0.451 118 S N -1.330 114.355 115.700 -0.025 0.000 2.370 118 S HA -0.441 4.078 4.470 0.080 0.000 0.226 118 S C 1.643 176.247 174.600 0.007 0.000 1.033 118 S CA 3.863 62.066 58.200 0.005 0.000 1.011 118 S CB -0.379 62.773 63.200 -0.080 0.000 0.852 118 S HN -0.233 7.855 8.310 -0.138 0.138 0.457 119 A N 0.774 123.583 122.820 -0.018 0.000 1.933 119 A HA -0.396 3.927 4.320 0.006 0.000 0.218 119 A C 1.891 179.491 177.584 0.026 0.000 1.175 119 A CA 3.083 55.121 52.037 0.001 0.000 0.628 119 A CB -0.791 18.203 19.000 -0.011 0.000 0.814 119 A HN -0.449 7.671 8.150 -0.049 0.000 0.444 120 E N -1.150 119.068 120.200 0.029 0.000 2.077 120 E HA -0.355 4.025 4.350 0.051 0.000 0.193 120 E C 2.405 179.036 176.600 0.050 0.000 0.989 120 E CA 2.920 59.347 56.400 0.045 0.000 0.800 120 E CB -0.247 29.480 29.700 0.045 0.000 0.746 120 E HN -0.746 7.527 8.360 0.019 0.098 0.452 121 L N -0.372 120.880 121.223 0.050 0.000 1.976 121 L HA -0.391 3.970 4.340 0.035 0.000 0.209 121 L C 1.819 178.714 176.870 0.042 0.000 1.071 121 L CA 3.014 57.882 54.840 0.046 0.000 0.746 121 L CB -0.149 41.946 42.059 0.061 0.000 0.890 121 L HN 0.374 8.452 8.230 0.052 0.183 0.432 122 A N -2.294 120.553 122.820 0.045 0.000 1.948 122 A HA -0.475 3.869 4.320 0.039 0.000 0.220 122 A C 1.872 179.499 177.584 0.071 0.000 1.177 122 A CA 3.170 55.235 52.037 0.047 0.000 0.636 122 A CB -1.038 17.986 19.000 0.040 0.000 0.815 122 A HN 0.101 8.277 8.150 0.043 0.000 0.449 123 K N -2.517 117.936 120.400 0.089 0.000 2.032 123 K HA -0.351 4.087 4.320 0.197 0.000 0.209 123 K C 1.872 178.582 176.600 0.183 0.000 1.048 123 K CA 3.436 59.824 56.287 0.168 0.000 0.927 123 K CB -0.123 32.468 32.500 0.151 0.000 0.712 123 K HN -0.239 7.954 8.250 0.070 0.099 0.441 124 A N -2.163 120.696 122.820 0.065 0.000 2.014 124 A HA -0.132 4.100 4.320 -0.147 0.000 0.218 124 A C 2.156 179.690 177.584 -0.082 0.000 1.163 124 A CA 2.294 54.298 52.037 -0.054 0.000 0.652 124 A CB -0.484 18.492 19.000 -0.040 0.000 0.808 124 A HN -0.553 7.550 8.150 0.061 0.083 0.449 125 I N -1.666 118.895 120.570 -0.015 0.000 2.617 125 I HA -0.416 3.732 4.170 -0.036 0.000 0.256 125 I C 0.996 177.111 176.117 -0.002 0.000 1.167 125 I CA 0.903 62.194 61.300 -0.015 0.000 1.469 125 I CB -0.497 37.508 38.000 0.008 0.000 1.098 125 I HN -0.516 7.561 8.210 0.019 0.144 0.436 126 A N -0.696 122.156 122.820 0.054 0.000 1.883 126 A HA -0.368 4.008 4.320 0.093 0.000 0.217 126 A C 2.128 179.758 177.584 0.077 0.000 1.186 126 A CA 3.708 55.821 52.037 0.126 0.000 0.624 126 A CB -0.911 18.275 19.000 0.310 0.000 0.822 126 A HN -0.329 7.738 8.150 0.085 0.133 0.444 127 Q N -2.974 116.758 119.800 -0.113 0.000 2.226 127 Q HA -0.312 4.023 4.340 -0.009 0.000 0.204 127 Q C 1.698 177.647 176.000 -0.085 0.000 0.975 127 Q CA 2.414 58.103 55.803 -0.190 0.000 0.866 127 Q CB -0.933 27.453 28.738 -0.587 0.000 0.915 127 Q HN 0.165 8.269 8.270 -0.277 0.000 0.440 128 L N -1.329 119.845 121.223 -0.081 0.000 2.275 128 L HA -0.244 4.067 4.340 -0.049 0.000 0.215 128 L C 1.488 178.341 176.870 -0.028 0.000 1.119 128 L CA 2.476 57.287 54.840 -0.048 0.000 0.790 128 L CB -0.252 41.780 42.059 -0.044 0.000 0.919 128 L HN -0.759 7.278 8.230 -0.097 0.135 0.443 129 R N -1.839 118.651 120.500 -0.017 0.000 2.090 129 R HA -0.268 4.050 4.340 -0.037 0.000 0.228 129 R C 2.239 178.509 176.300 -0.051 0.000 1.110 129 R CA 3.446 59.529 56.100 -0.028 0.000 0.973 129 R CB -0.056 30.236 30.300 -0.014 0.000 0.869 129 R HN -0.422 7.697 8.270 -0.008 0.147 0.440 130 V N -1.879 118.030 119.914 -0.007 0.000 2.453 130 V HA -0.300 3.728 4.120 -0.153 0.000 0.247 130 V C 1.396 177.518 176.094 0.047 0.000 1.048 130 V CA 3.321 65.627 62.300 0.010 0.000 1.049 130 V CB -0.674 31.262 31.823 0.189 0.000 0.672 130 V HN -0.894 7.312 8.190 0.026 0.000 0.457 131 I N 0.641 121.239 120.570 0.047 0.000 2.286 131 I HA -0.350 3.955 4.170 0.096 -0.077 0.248 131 I C 1.259 177.387 176.117 0.017 0.000 1.115 131 I CA 3.227 64.557 61.300 0.050 0.000 1.392 131 I CB -0.358 37.654 38.000 0.019 0.000 1.065 131 I HN -0.560 7.667 8.210 0.029 0.000 0.418 132 E N -0.982 119.207 120.200 -0.019 0.000 2.077 132 E HA -0.312 4.026 4.350 -0.019 0.000 0.193 132 E C 2.676 179.241 176.600 -0.058 0.000 0.989 132 E CA 2.485 58.865 56.400 -0.034 0.000 0.800 132 E CB -0.464 29.209 29.700 -0.044 0.000 0.746 132 E HN -0.684 7.652 8.360 -0.025 0.009 0.452 133 L N -2.059 119.088 121.223 -0.126 0.000 2.056 133 L HA -0.243 3.990 4.340 -0.178 0.000 0.207 133 L C 2.380 179.199 176.870 -0.085 0.000 1.078 133 L CA 3.259 57.960 54.840 -0.232 0.000 0.749 133 L CB 0.016 41.712 42.059 -0.605 0.000 0.901 133 L HN -0.603 7.465 8.230 -0.136 0.081 0.433 134 T N -1.349 113.256 114.554 0.085 0.000 2.778 134 T HA -0.417 4.223 4.350 0.484 0.000 0.269 134 T C 2.007 176.779 174.700 0.120 0.000 1.050 134 T CA 3.869 66.132 62.100 0.272 0.000 1.137 134 T CB -0.920 68.103 68.868 0.260 0.000 0.860 134 T HN 0.059 8.334 8.240 0.059 0.000 0.468 135 K N 0.676 121.111 120.400 0.057 0.000 2.074 135 K HA -0.284 4.055 4.320 0.033 0.000 0.209 135 K C 1.299 177.914 176.600 0.024 0.000 1.048 135 K CA 2.562 58.867 56.287 0.030 0.000 0.926 135 K CB -0.346 32.160 32.500 0.010 0.000 0.713 135 K HN -0.703 7.553 8.250 0.042 0.019 0.444 136 K N -2.769 117.641 120.400 0.016 0.000 2.827 136 K HA 0.025 4.349 4.320 0.008 0.000 0.222 136 K C -0.985 175.633 176.600 0.031 0.000 1.114 136 K CA -0.413 55.880 56.287 0.010 0.000 1.206 136 K CB -0.062 32.432 32.500 -0.011 0.000 1.035 136 K HN -0.569 7.575 8.250 0.006 0.109 0.464 137 A N -0.632 122.222 122.820 0.057 0.000 3.234 137 A HA 0.201 4.549 4.320 0.047 0.000 0.247 137 A C -1.878 175.720 177.584 0.024 0.000 0.938 137 A CA 0.360 52.441 52.037 0.072 0.000 1.039 137 A CB 1.022 20.146 19.000 0.207 0.000 1.197 137 A HN -0.321 7.770 8.150 0.057 0.093 0.498 138 M N 0.000 119.601 119.600 0.001 0.000 2.572 138 M HA 0.000 4.460 4.480 -0.033 0.000 0.227 138 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 138 M CB 0.000 32.601 32.600 0.002 0.000 1.302 138 M HN 0.000 8.293 8.290 0.004 0.000 0.411