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 1iy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 4.347 4.320 0.045 0.000 0.191 1 K C 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.320 56.287 0.055 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 2 V N 1.350 121.241 119.914 -0.039 0.000 2.287 2 V HA -0.101 4.129 4.120 0.064 -0.071 0.246 2 V C -0.679 175.386 176.094 -0.049 0.000 1.165 2 V CA 0.965 63.261 62.300 -0.007 0.000 1.088 2 V CB -1.088 30.710 31.823 -0.042 0.000 1.242 2 V HN 0.185 8.325 8.190 -0.084 0.000 0.497 3 F N 7.882 127.875 119.950 0.072 0.000 2.272 3 F HA 0.062 4.606 4.527 0.029 0.000 0.316 3 F C -0.088 175.754 175.800 0.069 0.000 1.068 3 F CA -0.806 57.226 58.000 0.054 0.000 1.114 3 F CB 2.208 41.235 39.000 0.045 0.000 1.611 3 F HN 0.007 8.503 8.300 0.327 0.000 0.519 4 E N -0.323 120.079 120.200 0.338 0.000 2.601 4 E HA 0.194 4.602 4.350 0.097 0.000 0.250 4 E C -0.229 176.127 176.600 -0.405 0.000 1.099 4 E CA -1.337 55.086 56.400 0.037 0.000 0.968 4 E CB 1.731 31.451 29.700 0.032 0.000 1.290 4 E HN -0.133 8.560 8.360 0.555 0.000 0.505 5 R N -1.644 118.368 120.500 -0.812 0.000 2.062 5 R HA -0.201 2.510 4.340 -2.715 0.000 0.229 5 R C 1.584 177.592 176.300 -0.487 0.000 1.128 5 R CA 3.597 58.908 56.100 -1.315 0.000 0.960 5 R CB -0.099 29.717 30.300 -0.806 0.000 0.855 5 R HN 0.397 8.377 8.270 -0.484 0.000 0.432 6 c N -1.294 117.145 118.600 -0.268 0.000 2.425 6 c HA -0.112 4.393 4.570 -0.108 0.000 0.277 6 c C 2.298 176.302 174.090 -0.142 0.000 1.280 6 c CA 2.761 59.004 56.329 -0.144 0.000 1.744 6 c CB -2.288 40.162 42.510 -0.099 0.000 1.989 6 c HN 0.349 8.429 8.230 -0.251 0.000 0.491 7 E N 0.752 120.849 120.200 -0.172 0.000 2.077 7 E HA -0.227 3.965 4.350 -0.263 0.000 0.193 7 E C 1.930 178.416 176.600 -0.191 0.000 0.989 7 E CA 3.263 59.511 56.400 -0.253 0.000 0.800 7 E CB -0.814 28.644 29.700 -0.403 0.000 0.746 7 E HN 0.257 8.510 8.360 -0.159 0.013 0.452 8 L N -1.330 119.827 121.223 -0.110 0.000 2.079 8 L HA -0.349 4.007 4.340 0.027 0.000 0.210 8 L C 1.775 178.651 176.870 0.010 0.000 1.081 8 L CA 2.570 57.419 54.840 0.016 0.000 0.752 8 L CB -1.384 40.768 42.059 0.155 0.000 0.896 8 L HN -0.587 7.555 8.230 -0.147 0.000 0.433 9 A N -1.163 121.651 122.820 -0.010 0.000 1.865 9 A HA -0.407 3.944 4.320 0.051 0.000 0.217 9 A C 2.400 179.962 177.584 -0.037 0.000 1.191 9 A CA 3.333 55.374 52.037 0.006 0.000 0.623 9 A CB -0.747 18.254 19.000 0.002 0.000 0.826 9 A HN -0.480 7.542 8.150 -0.048 0.099 0.444 10 R N -2.756 117.701 120.500 -0.072 0.000 2.115 10 R HA -0.222 4.074 4.340 -0.073 0.000 0.226 10 R C 2.730 178.967 176.300 -0.106 0.000 1.100 10 R CA 3.247 59.294 56.100 -0.088 0.000 0.980 10 R CB -0.088 30.149 30.300 -0.105 0.000 0.875 10 R HN -0.529 7.690 8.270 -0.085 0.000 0.445 11 T N 3.758 118.241 114.554 -0.118 0.000 2.708 11 T HA -0.359 3.912 4.350 -0.133 0.000 0.266 11 T C 1.586 176.218 174.700 -0.113 0.000 1.037 11 T CA 6.065 68.093 62.100 -0.119 0.000 1.146 11 T CB -0.033 68.770 68.868 -0.109 0.000 0.865 11 T HN 0.254 8.224 8.240 -0.121 0.198 0.435 12 L N -0.585 120.576 121.223 -0.103 0.000 2.156 12 L HA -0.258 3.958 4.340 -0.206 0.000 0.208 12 L C 1.359 178.115 176.870 -0.191 0.000 1.095 12 L CA 2.771 57.510 54.840 -0.169 0.000 0.770 12 L CB -0.342 41.630 42.059 -0.144 0.000 0.914 12 L HN 0.001 8.192 8.230 -0.066 0.000 0.439 13 K N -0.022 120.298 120.400 -0.133 0.000 2.097 13 K HA -0.287 4.173 4.320 -0.132 -0.219 0.205 13 K C 2.634 179.161 176.600 -0.121 0.000 1.050 13 K CA 2.812 59.028 56.287 -0.119 0.000 0.938 13 K CB -0.226 32.228 32.500 -0.078 0.000 0.718 13 K HN -0.415 7.697 8.250 -0.103 0.075 0.442 14 R N -2.070 118.362 120.500 -0.115 0.000 2.096 14 R HA -0.252 4.035 4.340 -0.089 0.000 0.235 14 R C 2.044 178.270 176.300 -0.123 0.000 1.127 14 R CA 2.716 58.753 56.100 -0.104 0.000 0.968 14 R CB -0.131 30.110 30.300 -0.098 0.000 0.861 14 R HN 0.022 8.117 8.270 -0.113 0.107 0.440 15 L N -5.088 116.039 121.223 -0.159 0.000 2.179 15 L HA -0.043 4.204 4.340 -0.156 0.000 0.208 15 L C 1.113 177.831 176.870 -0.253 0.000 1.096 15 L CA 1.054 55.778 54.840 -0.193 0.000 0.779 15 L CB 0.377 42.303 42.059 -0.222 0.000 0.922 15 L HN -0.650 7.376 8.230 -0.164 0.105 0.443 16 G N -3.621 105.015 108.800 -0.274 0.000 2.159 16 G HA2 -0.229 3.716 3.960 -0.195 0.000 0.170 16 G HA3 -0.229 3.533 3.960 -0.330 0.000 0.170 16 G C 0.392 175.001 174.900 -0.484 0.000 1.007 16 G CA -0.359 44.555 45.100 -0.310 0.000 0.672 16 G HN -0.224 7.827 8.290 -0.243 0.093 0.507 17 M N -1.313 117.983 119.600 -0.507 0.000 2.492 17 M HA -0.012 3.980 4.480 -0.813 0.000 0.262 17 M C -0.881 175.160 176.300 -0.432 0.000 1.090 17 M CA 0.407 55.309 55.300 -0.662 0.000 1.110 17 M CB 0.308 32.420 32.600 -0.812 0.000 1.407 17 M HN -0.037 8.002 8.290 -0.418 0.000 0.470 18 D N -1.665 118.583 120.400 -0.253 0.000 2.402 18 D HA -0.201 4.365 4.640 -0.124 0.000 0.268 18 D C 0.729 177.006 176.300 -0.039 0.000 1.294 18 D CA 1.250 55.177 54.000 -0.122 0.000 0.945 18 D CB -0.946 39.809 40.800 -0.075 0.000 1.112 18 D HN -0.696 7.493 8.370 -0.244 0.035 0.517 19 G N 2.031 110.823 108.800 -0.013 0.000 2.289 19 G HA2 -0.425 3.733 3.960 0.067 0.000 0.280 19 G HA3 -0.425 3.562 3.960 0.044 0.000 0.280 19 G C -1.415 173.533 174.900 0.081 0.000 1.089 19 G CA 0.217 45.345 45.100 0.047 0.000 0.939 19 G HN 0.028 8.374 8.290 -0.039 -0.079 0.499 20 Y N 0.831 121.052 120.300 -0.132 0.000 2.420 20 Y HA 0.072 4.573 4.550 -0.083 0.000 0.334 20 Y C 0.468 176.362 175.900 -0.009 0.000 1.094 20 Y CA -0.421 57.610 58.100 -0.114 0.000 1.126 20 Y CB 3.072 41.382 38.460 -0.250 0.000 1.217 20 Y HN -0.782 7.513 8.280 0.025 0.000 0.462 21 R N 4.801 125.126 120.500 -0.292 0.000 3.863 21 R HA -0.421 3.808 4.340 -0.184 0.000 0.313 21 R C -0.479 175.818 176.300 -0.005 0.000 1.202 21 R CA 0.789 56.826 56.100 -0.105 0.000 0.852 21 R CB -1.335 29.011 30.300 0.075 0.000 1.292 21 R HN 0.875 8.694 8.270 -0.752 0.000 0.519 22 G N -4.882 103.911 108.800 -0.011 0.000 2.253 22 G HA2 -0.302 3.670 3.960 0.020 0.000 0.251 22 G HA3 -0.302 3.679 3.960 0.034 0.000 0.251 22 G C -0.143 174.823 174.900 0.108 0.000 0.998 22 G CA -0.188 44.934 45.100 0.038 0.000 0.621 22 G HN 0.217 8.432 8.290 -0.062 0.037 0.524 23 I N 0.702 121.378 120.570 0.178 0.000 2.677 23 I HA 0.123 4.451 4.170 0.263 0.000 0.305 23 I C -1.137 175.146 176.117 0.276 0.000 0.988 23 I CA -1.221 60.256 61.300 0.295 0.000 1.260 23 I CB 1.654 39.942 38.000 0.480 0.000 1.410 23 I HN -0.450 7.768 8.210 0.175 0.098 0.523 24 S N 1.324 117.210 115.700 0.310 0.000 2.638 24 S HA 0.280 4.909 4.470 0.138 -0.076 0.298 24 S C 1.085 175.866 174.600 0.302 0.000 1.111 24 S CA -1.740 56.594 58.200 0.224 0.000 1.027 24 S CB 2.968 66.282 63.200 0.190 0.000 1.064 24 S HN 0.058 8.579 8.310 0.352 0.000 0.525 25 L N 2.226 123.545 121.223 0.159 0.000 2.127 25 L HA -0.348 4.099 4.340 0.177 0.000 0.211 25 L C 1.549 178.612 176.870 0.321 0.000 1.089 25 L CA 3.319 58.277 54.840 0.195 0.000 0.757 25 L CB -0.200 41.904 42.059 0.077 0.000 0.899 25 L HN 0.608 8.890 8.230 0.088 0.000 0.434 26 A N -1.800 121.177 122.820 0.262 0.000 1.917 26 A HA -0.364 4.117 4.320 0.269 0.000 0.219 26 A C 2.361 180.078 177.584 0.222 0.000 1.182 26 A CA 3.252 55.440 52.037 0.252 0.000 0.633 26 A CB -1.075 18.058 19.000 0.222 0.000 0.819 26 A HN 0.329 8.586 8.150 0.219 0.024 0.448 27 N N -2.062 116.830 118.700 0.320 0.000 2.270 27 N HA -0.180 4.614 4.740 0.090 0.000 0.181 27 N C 2.000 177.764 175.510 0.424 0.000 1.016 27 N CA 3.221 56.471 53.050 0.333 0.000 0.870 27 N CB 0.387 39.215 38.487 0.568 0.000 0.979 27 N HN -0.572 8.031 8.380 0.378 0.004 0.431 28 W N -0.043 121.453 121.300 0.326 0.000 2.418 28 W HA -0.308 4.724 4.660 0.621 0.000 0.292 28 W C 1.658 178.400 176.519 0.372 0.000 1.213 28 W CA 4.344 61.952 57.345 0.439 0.000 1.283 28 W CB -0.168 29.474 29.460 0.304 0.000 1.119 28 W HN -0.629 7.938 8.180 0.806 0.096 0.542 29 M N -0.200 119.670 119.600 0.450 0.000 2.156 29 M HA -0.382 4.371 4.480 0.456 0.000 0.264 29 M C 1.819 178.207 176.300 0.147 0.000 1.067 29 M CA 3.846 59.360 55.300 0.357 0.000 1.131 29 M CB 0.511 33.305 32.600 0.323 0.000 1.368 29 M HN 0.590 9.029 8.290 0.431 0.110 0.416 30 c N -1.613 116.848 118.600 -0.231 0.000 2.419 30 c HA -0.198 3.764 4.570 -1.014 0.000 0.281 30 c C 1.948 175.905 174.090 -0.222 0.000 1.336 30 c CA 1.917 57.832 56.329 -0.691 0.000 1.770 30 c CB -1.851 40.050 42.510 -1.016 0.000 1.929 30 c HN -0.260 7.876 8.230 -0.157 0.000 0.509 31 L N 2.055 123.203 121.223 -0.125 0.000 2.095 31 L HA -0.148 4.112 4.340 -0.133 0.000 0.204 31 L C 0.926 177.624 176.870 -0.288 0.000 1.080 31 L CA 2.783 57.516 54.840 -0.179 0.000 0.759 31 L CB -0.047 41.897 42.059 -0.191 0.000 0.914 31 L HN -0.715 7.469 8.230 -0.035 0.025 0.439 32 A N -1.438 121.258 122.820 -0.206 0.000 2.024 32 A HA -0.313 3.834 4.320 -0.290 0.000 0.220 32 A C 1.941 179.264 177.584 -0.435 0.000 1.164 32 A CA 2.829 54.760 52.037 -0.176 0.000 0.643 32 A CB -0.883 18.265 19.000 0.248 0.000 0.806 32 A HN -0.400 7.741 8.150 -0.015 0.000 0.451 33 K N -1.527 118.541 120.400 -0.553 0.000 2.026 33 K HA -0.280 2.890 4.320 -1.917 0.000 0.208 33 K C 2.273 178.410 176.600 -0.771 0.000 1.048 33 K CA 3.234 58.911 56.287 -1.017 0.000 0.929 33 K CB -0.097 32.076 32.500 -0.545 0.000 0.713 33 K HN -0.473 7.583 8.250 -0.269 0.033 0.439 34 W N -4.164 116.926 121.300 -0.350 0.000 2.812 34 W HA -0.081 4.439 4.660 -0.232 0.000 0.263 34 W C 1.761 178.079 176.519 -0.334 0.000 1.284 34 W CA 1.281 58.458 57.345 -0.280 0.000 1.430 34 W CB 0.295 29.617 29.460 -0.229 0.000 1.088 34 W HN -0.701 7.427 8.180 -0.087 0.000 0.623 35 E N -1.345 118.709 120.200 -0.242 0.000 2.028 35 E HA -0.185 3.860 4.350 -0.507 0.000 0.191 35 E C 1.341 177.749 176.600 -0.320 0.000 0.988 35 E CA 2.282 58.428 56.400 -0.425 0.000 0.799 35 E CB 0.682 30.020 29.700 -0.604 0.000 0.755 35 E HN -0.141 8.063 8.360 -0.259 0.000 0.447 36 S N -5.012 110.523 115.700 -0.276 0.000 2.911 36 S HA 0.165 4.535 4.470 -0.166 0.000 0.261 36 S C -0.715 173.757 174.600 -0.214 0.000 1.021 36 S CA -0.273 57.813 58.200 -0.190 0.000 1.222 36 S CB 2.774 65.909 63.200 -0.108 0.000 1.171 36 S HN -0.285 7.836 8.310 -0.315 0.000 0.669 37 G N 0.727 109.296 108.800 -0.385 0.000 2.333 37 G HA2 -0.355 3.252 3.960 -0.824 0.000 0.296 37 G HA3 -0.355 3.419 3.960 -0.310 0.000 0.296 37 G C -0.270 174.448 174.900 -0.303 0.000 1.059 37 G CA 0.688 45.491 45.100 -0.495 0.000 1.050 37 G HN -0.348 7.592 8.290 -0.446 0.082 0.508 38 Y N -6.595 113.705 120.300 0.000 0.000 3.305 38 Y HA -0.552 4.058 4.550 0.100 0.000 0.212 38 Y C -2.033 173.924 175.900 0.094 0.000 1.248 38 Y CA 0.734 58.878 58.100 0.073 0.000 1.359 38 Y CB -2.859 35.652 38.460 0.085 0.000 1.407 38 Y HN -0.400 7.371 8.280 -0.667 0.109 0.572 39 N N -2.518 116.262 118.700 0.132 0.000 2.399 39 N HA 0.512 5.566 4.740 0.145 -0.227 0.280 39 N C 0.420 175.990 175.510 0.101 0.000 1.008 39 N CA -2.214 50.900 53.050 0.106 0.000 0.894 39 N CB 2.652 41.155 38.487 0.027 0.000 1.273 39 N HN -0.491 7.920 8.380 0.051 0.000 0.486 40 T N 7.677 122.308 114.554 0.128 0.000 2.851 40 T HA -0.116 4.384 4.350 0.121 -0.077 0.262 40 T C 1.883 176.623 174.700 0.067 0.000 1.043 40 T CA 3.735 65.902 62.100 0.112 0.000 1.140 40 T CB 0.252 69.198 68.868 0.131 0.000 0.872 40 T HN 0.648 8.883 8.240 0.158 0.100 0.446 41 R N 0.018 120.547 120.500 0.048 0.000 2.285 41 R HA -0.174 4.271 4.340 0.016 -0.096 0.213 41 R C -0.491 175.787 176.300 -0.037 0.000 1.068 41 R CA 1.064 57.170 56.100 0.010 0.000 1.004 41 R CB 0.300 30.607 30.300 0.011 0.000 0.873 41 R HN -0.790 7.624 8.270 0.061 -0.107 0.467 42 A N -0.232 122.573 122.820 -0.026 0.000 2.548 42 A HA -0.063 4.225 4.320 -0.053 0.000 0.247 42 A C -1.470 176.052 177.584 -0.104 0.000 1.067 42 A CA 0.861 52.865 52.037 -0.055 0.000 0.757 42 A CB 0.359 19.332 19.000 -0.045 0.000 0.996 42 A HN -0.796 7.293 8.150 0.004 0.063 0.504 43 T N -2.876 111.591 114.554 -0.144 0.000 2.952 43 T HA 0.181 4.474 4.350 -0.213 -0.071 0.305 43 T C -1.503 173.139 174.700 -0.096 0.000 1.064 43 T CA -2.109 59.831 62.100 -0.267 0.000 1.008 43 T CB 3.211 71.634 68.868 -0.743 0.000 1.078 43 T HN -0.422 7.761 8.240 -0.095 0.000 0.459 44 N N 3.219 121.902 118.700 -0.028 0.000 2.482 44 N HA 0.210 5.049 4.740 0.165 0.000 0.279 44 N C -1.354 174.216 175.510 0.101 0.000 1.182 44 N CA -0.708 52.409 53.050 0.111 0.000 0.969 44 N CB 2.612 41.180 38.487 0.135 0.000 1.201 44 N HN -0.087 8.182 8.380 -0.026 0.096 0.523 45 Y N -1.331 119.026 120.300 0.095 0.000 2.675 45 Y HA 0.089 4.738 4.550 0.165 0.000 0.328 45 Y C -1.054 174.915 175.900 0.114 0.000 1.092 45 Y CA -0.534 57.639 58.100 0.120 0.000 1.190 45 Y CB 3.105 41.618 38.460 0.087 0.000 1.350 45 Y HN 0.158 8.653 8.280 0.359 0.000 0.525 46 N N -0.824 118.038 118.700 0.269 0.000 2.321 46 N HA 0.025 4.859 4.740 0.156 0.000 0.290 46 N C -1.588 174.017 175.510 0.158 0.000 1.212 46 N CA -0.508 52.645 53.050 0.172 0.000 0.767 46 N CB 2.559 41.119 38.487 0.122 0.000 1.494 46 N HN -0.149 8.432 8.380 0.335 0.000 0.479 47 A N 0.875 123.761 122.820 0.111 0.000 2.838 47 A HA 0.230 4.607 4.320 0.095 0.000 0.337 47 A C -0.066 177.557 177.584 0.066 0.000 1.383 47 A CA -0.714 51.375 52.037 0.086 0.000 0.985 47 A CB -1.403 17.639 19.000 0.069 0.000 1.157 47 A HN 0.337 8.681 8.150 0.099 -0.135 0.497 48 G N 3.972 112.813 108.800 0.068 0.000 2.204 48 G HA2 -0.282 3.708 3.960 0.049 0.000 0.244 48 G HA3 -0.282 3.703 3.960 0.042 0.000 0.244 48 G C -0.600 174.326 174.900 0.044 0.000 1.062 48 G CA 0.137 45.267 45.100 0.050 0.000 0.798 48 G HN 0.354 8.694 8.290 0.084 0.000 0.496 49 D N -1.175 119.256 120.400 0.052 0.000 2.498 49 D HA 0.093 4.753 4.640 0.032 0.000 0.223 49 D C -0.187 176.136 176.300 0.038 0.000 1.125 49 D CA 0.173 54.198 54.000 0.042 0.000 0.835 49 D CB 1.744 42.573 40.800 0.049 0.000 1.086 49 D HN -0.543 8.071 8.370 0.066 -0.204 0.510 50 R N -4.482 116.044 120.500 0.043 0.000 3.651 50 R HA -0.386 3.972 4.340 0.030 0.000 0.292 50 R C -2.720 173.596 176.300 0.027 0.000 1.161 50 R CA 0.993 57.110 56.100 0.028 0.000 0.787 50 R CB -2.663 27.646 30.300 0.014 0.000 1.249 50 R HN -0.190 8.271 8.270 0.054 -0.158 0.476 51 S N -4.127 111.600 115.700 0.046 0.000 2.389 51 S HA 0.160 4.661 4.470 0.052 0.000 0.201 51 S C -1.392 173.258 174.600 0.084 0.000 1.422 51 S CA -2.075 56.161 58.200 0.061 0.000 1.216 51 S CB 2.012 65.249 63.200 0.062 0.000 1.130 51 S HN -0.503 7.977 8.310 0.057 -0.136 0.465 52 T N 4.218 118.810 114.554 0.064 0.000 2.767 52 T HA 0.020 4.392 4.350 0.037 0.000 0.288 52 T C -0.694 174.155 174.700 0.249 0.000 0.963 52 T CA -0.184 61.959 62.100 0.071 0.000 1.019 52 T CB 1.199 70.045 68.868 -0.037 0.000 0.923 52 T HN -0.110 8.148 8.240 0.029 0.000 0.468 53 D N 5.247 125.790 120.400 0.239 0.000 2.348 53 D HA -0.094 4.929 4.640 0.368 -0.162 0.253 53 D C -1.362 175.112 176.300 0.289 0.000 1.161 53 D CA 1.016 55.201 54.000 0.309 0.000 0.876 53 D CB 0.964 41.934 40.800 0.283 0.000 1.160 53 D HN -0.057 8.322 8.370 0.153 0.083 0.459 54 Y N 3.570 123.929 120.300 0.099 0.000 2.346 54 Y HA -0.044 4.533 4.550 0.046 0.000 0.332 54 Y C -0.649 175.311 175.900 0.100 0.000 0.985 54 Y CA -0.436 57.706 58.100 0.069 0.000 1.112 54 Y CB 3.935 42.424 38.460 0.047 0.000 1.170 54 Y HN 0.414 8.886 8.280 0.426 0.064 0.447 55 G N 5.336 114.215 108.800 0.131 0.000 2.381 55 G HA2 -0.220 4.084 3.960 0.127 0.000 0.672 55 G HA3 -0.220 3.846 3.960 0.178 0.000 0.672 55 G C -1.168 173.807 174.900 0.125 0.000 1.324 55 G CA -0.378 44.808 45.100 0.143 0.000 0.975 55 G HN -0.203 8.092 8.290 0.009 0.000 0.593 56 I N -0.206 120.460 120.570 0.161 0.000 2.493 56 I HA -0.178 4.287 4.170 0.107 -0.231 0.254 56 I C -0.266 176.007 176.117 0.260 0.000 1.160 56 I CA 1.346 62.759 61.300 0.188 0.000 1.445 56 I CB 0.802 38.947 38.000 0.241 0.000 1.086 56 I HN 0.546 8.850 8.210 0.157 0.000 0.433 57 F N -2.639 117.307 119.950 -0.007 0.000 2.660 57 F HA 0.028 4.468 4.527 -0.145 0.000 0.302 57 F C -1.643 174.121 175.800 -0.060 0.000 1.103 57 F CA -2.389 55.572 58.000 -0.065 0.000 1.340 57 F CB -0.404 38.600 39.000 0.007 0.000 1.048 57 F HN -0.506 8.003 8.300 0.396 0.028 0.551 58 Q N -1.374 118.483 119.800 0.095 0.000 2.417 58 Q HA -0.443 3.987 4.340 0.150 0.000 0.362 58 Q C -2.092 174.207 176.000 0.499 0.000 1.384 58 Q CA 0.879 56.785 55.803 0.171 0.000 1.017 58 Q CB -1.876 26.749 28.738 -0.188 0.000 1.157 58 Q HN -0.545 7.598 8.270 0.099 0.185 0.313 59 I N 1.200 122.007 120.570 0.395 0.000 2.330 59 I HA 0.107 4.535 4.170 0.430 0.000 0.289 59 I C -0.429 175.959 176.117 0.452 0.000 1.001 59 I CA -1.531 60.010 61.300 0.403 0.000 1.193 59 I CB 1.099 39.248 38.000 0.248 0.000 1.345 59 I HN -0.700 7.752 8.210 0.321 -0.050 0.461 60 N N 8.640 127.650 118.700 0.518 0.000 2.416 60 N HA -0.143 4.803 4.740 0.293 -0.030 0.246 60 N C 0.131 175.813 175.510 0.288 0.000 1.260 60 N CA 1.387 54.646 53.050 0.349 0.000 0.897 60 N CB 1.055 39.698 38.487 0.259 0.000 1.110 60 N HN 0.569 9.310 8.380 0.601 0.000 0.439 61 S N -0.705 115.083 115.700 0.147 0.000 2.622 61 S HA 0.060 4.688 4.470 0.083 -0.108 0.236 61 S C 0.289 174.900 174.600 0.018 0.000 0.956 61 S CA 0.653 58.886 58.200 0.054 0.000 0.971 61 S CB -0.099 63.065 63.200 -0.059 0.000 0.782 61 S HN 0.457 8.847 8.310 0.126 -0.005 0.468 62 R N -1.911 118.606 120.500 0.028 0.000 2.369 62 R HA -0.010 4.321 4.340 -0.053 -0.023 0.210 62 R C -0.131 176.097 176.300 -0.121 0.000 0.881 62 R CA 1.479 57.563 56.100 -0.027 0.000 1.031 62 R CB 1.047 31.362 30.300 0.025 0.000 1.184 62 R HN -0.250 7.978 8.270 0.074 0.086 0.581 63 Y N -3.518 116.588 120.300 -0.324 0.000 2.563 63 Y HA 0.022 4.304 4.550 -0.446 0.000 0.250 63 Y C -1.193 174.214 175.900 -0.821 0.000 1.126 63 Y CA 0.423 58.139 58.100 -0.640 0.000 1.231 63 Y CB 2.178 40.102 38.460 -0.893 0.000 1.288 63 Y HN -0.355 7.887 8.280 -0.063 0.000 0.537 64 W N -4.638 116.733 121.300 0.118 0.000 4.168 64 W HA 0.177 4.902 4.660 0.110 0.000 0.211 64 W C -1.702 174.852 176.519 0.059 0.000 1.002 64 W CA -0.082 57.324 57.345 0.101 0.000 1.903 64 W CB 3.533 33.068 29.460 0.126 0.000 0.828 64 W HN -0.740 7.471 8.180 0.053 0.000 0.876 65 c N -5.875 112.886 118.600 0.268 0.000 3.318 65 c HA 0.368 5.007 4.570 0.116 0.000 0.329 65 c C -2.545 171.564 174.090 0.031 0.000 1.449 65 c CA -2.577 53.829 56.329 0.127 0.000 1.397 65 c CB 3.267 45.853 42.510 0.127 0.000 1.810 65 c HN -0.573 7.828 8.230 0.286 0.000 0.449 66 N N 0.615 119.303 118.700 -0.020 0.000 2.442 66 N HA 0.328 5.029 4.740 -0.064 0.000 0.274 66 N C 0.223 175.667 175.510 -0.112 0.000 1.002 66 N CA -0.480 52.532 53.050 -0.064 0.000 0.910 66 N CB 2.420 40.874 38.487 -0.056 0.000 1.244 66 N HN -0.293 8.077 8.380 -0.017 0.000 0.492 67 D N 7.088 127.383 120.400 -0.175 0.000 2.178 67 D HA -0.080 4.370 4.640 -0.317 0.000 0.202 67 D C 0.319 176.527 176.300 -0.152 0.000 0.974 67 D CA 2.982 56.823 54.000 -0.266 0.000 0.841 67 D CB 0.757 41.318 40.800 -0.399 0.000 0.953 67 D HN 0.495 8.767 8.370 -0.163 0.000 0.478 68 G N -2.339 106.399 108.800 -0.103 0.000 4.426 68 G HA2 0.016 3.941 3.960 -0.058 0.000 0.182 68 G HA3 0.016 3.943 3.960 -0.054 0.000 0.182 68 G C -1.789 173.084 174.900 -0.045 0.000 1.373 68 G CA 0.120 45.182 45.100 -0.063 0.000 0.879 68 G HN -0.688 7.524 8.290 -0.102 0.017 0.294 69 K N -0.494 119.882 120.400 -0.039 0.000 2.861 69 K HA 0.136 4.441 4.320 -0.024 0.000 0.210 69 K C -0.886 175.698 176.600 -0.026 0.000 1.112 69 K CA -0.443 55.829 56.287 -0.024 0.000 1.076 69 K CB 0.034 32.529 32.500 -0.009 0.000 0.853 69 K HN -0.104 8.119 8.250 -0.045 0.000 0.463 70 T N 4.227 118.757 114.554 -0.040 0.000 2.781 70 T HA 0.350 4.685 4.350 -0.025 0.000 0.305 70 T C -1.180 173.497 174.700 -0.039 0.000 1.001 70 T CA -3.322 58.755 62.100 -0.037 0.000 0.950 70 T CB 0.953 69.790 68.868 -0.052 0.000 0.955 70 T HN -0.234 7.913 8.240 -0.050 0.063 0.471 71 P HA 0.008 4.406 4.420 -0.037 0.000 0.218 71 P C 0.613 177.882 177.300 -0.051 0.000 1.152 71 P CA 0.755 63.833 63.100 -0.036 0.000 0.826 71 P CB 0.579 32.263 31.700 -0.025 0.000 0.790 72 G N -1.638 107.133 108.800 -0.048 0.000 2.443 72 G HA2 -0.169 3.746 3.960 -0.074 0.000 0.219 72 G HA3 -0.169 3.763 3.960 -0.046 0.000 0.219 72 G C -0.683 174.149 174.900 -0.113 0.000 1.131 72 G CA -0.004 45.055 45.100 -0.068 0.000 0.775 72 G HN -0.079 8.191 8.290 -0.034 0.000 0.547 73 A N -1.243 121.523 122.820 -0.091 0.000 2.563 73 A HA -0.199 4.127 4.320 -0.105 -0.070 0.256 73 A C -0.774 176.717 177.584 -0.155 0.000 1.056 73 A CA 0.791 52.764 52.037 -0.106 0.000 0.775 73 A CB -0.593 18.367 19.000 -0.066 0.000 0.973 73 A HN -0.440 7.640 8.150 -0.065 0.030 0.516 74 V N 4.507 124.270 119.914 -0.252 0.000 3.406 74 V HA -0.166 3.805 4.120 -0.247 0.000 0.263 74 V C -0.603 175.411 176.094 -0.133 0.000 1.172 74 V CA -0.528 61.599 62.300 -0.288 0.000 1.140 74 V CB 0.460 31.924 31.823 -0.598 0.000 0.784 74 V HN -0.148 7.758 8.190 -0.294 0.107 0.467 75 N N -1.896 116.771 118.700 -0.055 0.000 2.738 75 N HA -0.333 4.453 4.740 0.076 0.000 0.249 75 N C -0.349 175.229 175.510 0.114 0.000 1.047 75 N CA 0.526 53.612 53.050 0.060 0.000 0.707 75 N CB -0.682 37.858 38.487 0.088 0.000 0.937 75 N HN 0.063 8.351 8.380 -0.071 0.049 0.545 76 A N -3.591 119.297 122.820 0.115 0.000 1.858 76 A HA -0.260 4.126 4.320 0.109 0.000 0.216 76 A C 1.197 178.934 177.584 0.256 0.000 1.190 76 A CA 2.375 54.526 52.037 0.191 0.000 0.617 76 A CB -0.011 19.181 19.000 0.319 0.000 0.827 76 A HN 0.033 8.165 8.150 0.079 0.065 0.443 77 c N -3.367 115.416 118.600 0.304 0.000 2.448 77 c HA -0.180 4.516 4.570 0.210 0.000 0.280 77 c C 0.135 174.372 174.090 0.245 0.000 1.398 77 c CA 1.100 57.571 56.329 0.237 0.000 1.774 77 c CB -1.511 41.126 42.510 0.212 0.000 1.888 77 c HN -0.034 8.289 8.230 0.357 0.121 0.519 78 H N -1.794 117.324 119.070 0.081 0.000 2.847 78 H HA -0.318 4.256 4.556 0.031 0.000 0.336 78 H C -2.073 173.277 175.328 0.037 0.000 1.221 78 H CA 0.613 56.687 56.048 0.044 0.000 1.162 78 H CB -1.525 28.259 29.762 0.037 0.000 1.566 78 H HN 0.042 8.318 8.280 0.243 0.149 0.430 79 L N -7.066 114.132 121.223 -0.042 0.000 2.910 79 L HA 0.489 4.752 4.340 -0.129 0.000 0.271 79 L C -2.318 174.523 176.870 -0.047 0.000 1.056 79 L CA -1.191 53.612 54.840 -0.063 0.000 1.006 79 L CB 2.087 44.150 42.059 0.008 0.000 1.589 79 L HN -0.681 7.556 8.230 0.011 0.000 0.365 80 S N -1.352 114.327 115.700 -0.035 0.000 2.457 80 S HA 0.499 5.142 4.470 -0.063 -0.211 0.289 80 S C 1.109 175.693 174.600 -0.027 0.000 1.163 80 S CA -2.836 55.338 58.200 -0.043 0.000 1.078 80 S CB 1.050 64.228 63.200 -0.038 0.000 0.987 80 S HN 0.084 8.378 8.310 -0.025 0.000 0.482 81 c N 7.202 125.753 118.600 -0.081 0.000 2.411 81 c HA -0.165 4.429 4.570 0.039 0.000 0.279 81 c C 1.676 175.750 174.090 -0.026 0.000 1.288 81 c CA 2.001 58.276 56.329 -0.091 0.000 1.764 81 c CB -1.546 40.765 42.510 -0.332 0.000 1.974 81 c HN 0.526 8.561 8.230 -0.115 0.126 0.498 82 S N -0.465 115.181 115.700 -0.090 0.000 2.370 82 S HA -0.371 4.299 4.470 0.334 0.000 0.226 82 S C 1.414 176.114 174.600 0.166 0.000 1.033 82 S CA 3.488 61.760 58.200 0.120 0.000 1.011 82 S CB -0.196 63.028 63.200 0.041 0.000 0.852 82 S HN -0.343 7.850 8.310 -0.162 0.019 0.457 83 A N -0.187 122.688 122.820 0.092 0.000 2.019 83 A HA -0.197 4.169 4.320 0.077 0.000 0.219 83 A C 1.413 179.062 177.584 0.108 0.000 1.164 83 A CA 2.250 54.337 52.037 0.083 0.000 0.644 83 A CB -0.550 18.478 19.000 0.048 0.000 0.805 83 A HN -0.558 7.525 8.150 0.049 0.096 0.449 84 L N -4.171 117.138 121.223 0.143 0.000 2.131 84 L HA -0.261 4.146 4.340 0.112 0.000 0.210 84 L C 2.287 179.249 176.870 0.153 0.000 1.092 84 L CA 2.097 57.028 54.840 0.152 0.000 0.759 84 L CB -0.064 42.117 42.059 0.203 0.000 0.903 84 L HN -0.543 7.636 8.230 0.149 0.139 0.435 85 L N -5.589 115.747 121.223 0.187 0.000 2.446 85 L HA 0.368 4.976 4.340 0.077 -0.222 0.219 85 L C 0.459 177.387 176.870 0.096 0.000 1.116 85 L CA 0.030 54.935 54.840 0.110 0.000 0.844 85 L CB 0.712 42.811 42.059 0.068 0.000 0.970 85 L HN -0.713 7.557 8.230 0.266 0.119 0.457 86 Q N -0.334 119.530 119.800 0.106 0.000 2.535 86 Q HA -0.178 4.208 4.340 0.078 0.000 0.228 86 Q C 0.032 176.079 176.000 0.078 0.000 1.062 86 Q CA 0.645 56.498 55.803 0.083 0.000 0.967 86 Q CB 0.706 29.490 28.738 0.077 0.000 1.273 86 Q HN -0.755 7.425 8.270 0.125 0.165 0.554 87 D N -1.296 119.148 120.400 0.073 0.000 2.149 87 D HA -0.238 4.467 4.640 0.108 0.000 0.198 87 D C 0.265 176.610 176.300 0.075 0.000 0.990 87 D CA 2.217 56.269 54.000 0.087 0.000 0.839 87 D CB 0.126 40.974 40.800 0.080 0.000 0.948 87 D HN 0.397 8.806 8.370 0.065 0.000 0.460 88 N N -2.319 116.415 118.700 0.056 0.000 2.440 88 N HA -0.138 4.620 4.740 0.030 0.000 0.265 88 N C 0.608 176.139 175.510 0.035 0.000 1.239 88 N CA 0.478 53.550 53.050 0.037 0.000 0.909 88 N CB 0.312 38.817 38.487 0.029 0.000 1.066 88 N HN -0.181 8.217 8.380 0.055 0.015 0.474 89 I N -2.857 117.724 120.570 0.018 0.000 3.419 89 I HA 0.073 4.260 4.170 0.028 0.000 0.286 89 I C 0.980 177.086 176.117 -0.018 0.000 1.268 89 I CA 1.169 62.473 61.300 0.006 0.000 1.414 89 I CB -0.192 37.800 38.000 -0.013 0.000 1.074 89 I HN 0.177 8.392 8.210 0.009 0.000 0.457 90 A N 1.859 124.667 122.820 -0.020 0.000 1.917 90 A HA -0.404 3.881 4.320 -0.057 0.000 0.219 90 A C 1.917 179.489 177.584 -0.019 0.000 1.182 90 A CA 3.566 55.584 52.037 -0.032 0.000 0.633 90 A CB -1.447 17.540 19.000 -0.021 0.000 0.819 90 A HN 0.304 8.399 8.150 -0.012 0.047 0.448 91 D N -1.922 118.481 120.400 0.005 0.000 2.117 91 D HA -0.336 4.316 4.640 0.020 0.000 0.198 91 D C 1.769 178.083 176.300 0.024 0.000 0.982 91 D CA 3.960 57.974 54.000 0.022 0.000 0.828 91 D CB -0.256 40.568 40.800 0.040 0.000 0.967 91 D HN 0.019 8.396 8.370 0.012 0.000 0.464 92 A N 0.315 123.149 122.820 0.025 0.000 1.902 92 A HA -0.308 4.044 4.320 0.053 0.000 0.217 92 A C 1.989 179.546 177.584 -0.045 0.000 1.181 92 A CA 2.969 55.018 52.037 0.020 0.000 0.623 92 A CB -0.444 18.577 19.000 0.035 0.000 0.818 92 A HN -0.043 8.124 8.150 0.028 0.000 0.443 93 V N -0.382 119.486 119.914 -0.076 0.000 2.283 93 V HA -0.548 3.467 4.120 -0.175 0.000 0.243 93 V C 1.446 177.479 176.094 -0.102 0.000 1.039 93 V CA 5.340 67.558 62.300 -0.137 0.000 1.016 93 V CB -0.002 31.721 31.823 -0.167 0.000 0.650 93 V HN 0.335 8.384 8.190 -0.058 0.106 0.449 94 A N -0.521 122.260 122.820 -0.065 0.000 1.940 94 A HA -0.363 3.928 4.320 -0.048 0.000 0.219 94 A C 2.035 179.622 177.584 0.004 0.000 1.176 94 A CA 3.371 55.390 52.037 -0.030 0.000 0.631 94 A CB -1.087 17.910 19.000 -0.005 0.000 0.814 94 A HN 0.480 8.480 8.150 -0.058 0.116 0.446 95 c N -2.547 116.059 118.600 0.009 0.000 2.475 95 c HA -0.246 4.361 4.570 0.062 0.000 0.279 95 c C 1.499 175.547 174.090 -0.070 0.000 1.322 95 c CA 1.899 58.239 56.329 0.017 0.000 1.734 95 c CB -2.051 40.490 42.510 0.052 0.000 2.005 95 c HN 0.094 8.213 8.230 0.004 0.114 0.495 96 A N 1.412 124.196 122.820 -0.060 0.000 1.877 96 A HA -0.456 3.795 4.320 -0.116 0.000 0.216 96 A C 1.766 179.393 177.584 0.072 0.000 1.186 96 A CA 3.535 55.546 52.037 -0.044 0.000 0.620 96 A CB -0.797 18.170 19.000 -0.055 0.000 0.822 96 A HN 0.326 8.267 8.150 -0.048 0.180 0.443 97 K N -1.839 118.608 120.400 0.078 0.000 2.044 97 K HA -0.383 4.079 4.320 0.238 0.000 0.210 97 K C 2.340 179.001 176.600 0.101 0.000 1.049 97 K CA 3.379 59.740 56.287 0.124 0.000 0.927 97 K CB -0.151 32.364 32.500 0.025 0.000 0.713 97 K HN 0.275 8.422 8.250 0.005 0.106 0.443 98 R N -1.109 119.423 120.500 0.053 0.000 2.105 98 R HA -0.297 4.118 4.340 0.125 0.000 0.239 98 R C 2.576 178.890 176.300 0.024 0.000 1.135 98 R CA 2.434 58.588 56.100 0.090 0.000 0.967 98 R CB -0.831 29.555 30.300 0.143 0.000 0.861 98 R HN -0.822 7.469 8.270 0.035 0.000 0.442 99 V N -1.861 117.888 119.914 -0.275 0.000 2.358 99 V HA -0.366 3.316 4.120 -0.877 -0.087 0.246 99 V C 2.355 178.372 176.094 -0.129 0.000 1.047 99 V CA 3.850 65.803 62.300 -0.579 0.000 1.035 99 V CB 0.220 31.529 31.823 -0.857 0.000 0.658 99 V HN -0.503 7.413 8.190 -0.269 0.113 0.452 100 V N -5.596 114.303 119.914 -0.025 0.000 3.129 100 V HA -0.029 4.231 4.120 -0.028 -0.156 0.259 100 V C 1.920 178.067 176.094 0.087 0.000 1.116 100 V CA 1.889 64.217 62.300 0.047 0.000 1.127 100 V CB -0.231 31.714 31.823 0.204 0.000 0.742 100 V HN -0.315 7.880 8.190 0.008 0.000 0.474 101 R N -1.389 119.175 120.500 0.107 0.000 2.241 101 R HA -0.251 4.145 4.340 0.093 0.000 0.224 101 R C 0.507 176.861 176.300 0.089 0.000 1.101 101 R CA 1.848 58.009 56.100 0.102 0.000 0.995 101 R CB -0.524 29.845 30.300 0.116 0.000 0.870 101 R HN 0.053 8.244 8.270 0.102 0.140 0.463 102 D N -1.290 119.173 120.400 0.105 0.000 2.393 102 D HA 0.179 4.879 4.640 0.099 0.000 0.246 102 D C -0.790 175.542 176.300 0.054 0.000 1.275 102 D CA -0.624 53.437 54.000 0.101 0.000 0.979 102 D CB 0.283 41.179 40.800 0.161 0.000 1.101 102 D HN -0.968 7.421 8.370 0.114 0.049 0.505 103 P HA -0.171 4.257 4.420 0.014 0.000 0.223 103 P C 0.469 177.769 177.300 -0.001 0.000 1.151 103 P CA 1.332 64.442 63.100 0.017 0.000 0.787 103 P CB 0.349 32.057 31.700 0.014 0.000 0.788 104 Q N -1.287 118.513 119.800 -0.001 0.000 2.083 104 Q HA -0.142 4.175 4.340 -0.039 0.000 0.198 104 Q C 0.797 176.748 176.000 -0.081 0.000 0.969 104 Q CA 1.074 56.855 55.803 -0.037 0.000 0.838 104 Q CB 0.355 29.077 28.738 -0.027 0.000 0.900 104 Q HN 0.054 8.302 8.270 0.023 0.036 0.436 105 G N -2.531 106.230 108.800 -0.065 0.000 2.509 105 G HA2 -0.297 3.811 3.960 -0.032 0.000 0.256 105 G HA3 -0.297 3.595 3.960 -0.114 0.000 0.256 105 G C 0.067 174.831 174.900 -0.227 0.000 1.152 105 G CA 0.027 45.067 45.100 -0.100 0.000 0.951 105 G HN -0.650 7.628 8.290 -0.019 0.000 0.559 106 I N 3.374 123.690 120.570 -0.423 0.000 3.838 106 I HA 0.024 3.823 4.170 -0.619 0.000 0.320 106 I C -0.560 174.963 176.117 -0.990 0.000 1.429 106 I CA -1.326 59.500 61.300 -0.790 0.000 1.223 106 I CB -0.593 36.786 38.000 -1.036 0.000 1.147 106 I HN 0.290 8.267 8.210 -0.388 0.000 0.410 107 R N -1.007 119.176 120.500 -0.529 0.000 2.546 107 R HA 0.150 4.313 4.340 -0.295 0.000 0.320 107 R C -0.244 175.974 176.300 -0.137 0.000 1.021 107 R CA -0.684 55.235 56.100 -0.301 0.000 1.088 107 R CB -0.405 29.780 30.300 -0.192 0.000 1.278 107 R HN -0.370 7.569 8.270 -0.374 0.107 0.557 108 A N -0.646 122.084 122.820 -0.149 0.000 1.897 108 A HA -0.171 4.087 4.320 -0.102 0.000 0.215 108 A C -0.383 177.100 177.584 -0.168 0.000 1.181 108 A CA 1.850 53.813 52.037 -0.124 0.000 0.620 108 A CB 0.040 18.974 19.000 -0.111 0.000 0.821 108 A HN -0.244 7.708 8.150 -0.218 0.068 0.443 109 W N -2.898 118.359 121.300 -0.073 0.000 2.365 109 W HA 0.028 4.679 4.660 -0.014 0.000 0.316 109 W C 0.960 177.484 176.519 0.009 0.000 1.164 109 W CA -0.933 56.390 57.345 -0.036 0.000 1.204 109 W CB 1.354 30.757 29.460 -0.095 0.000 1.213 109 W HN -0.736 7.513 8.180 0.115 0.000 0.539 110 V N 6.261 126.373 119.914 0.330 0.000 2.626 110 V HA -0.369 3.841 4.120 0.150 0.000 0.252 110 V C 0.261 176.457 176.094 0.170 0.000 1.067 110 V CA 1.947 64.365 62.300 0.196 0.000 1.081 110 V CB 0.159 32.067 31.823 0.141 0.000 0.686 110 V HN 0.578 8.997 8.190 0.383 0.000 0.468 111 A N -1.770 121.164 122.820 0.188 0.000 2.076 111 A HA -0.274 4.004 4.320 -0.069 0.000 0.220 111 A C 1.579 179.156 177.584 -0.010 0.000 1.160 111 A CA 2.614 54.656 52.037 0.008 0.000 0.653 111 A CB -0.923 18.041 19.000 -0.060 0.000 0.801 111 A HN 0.028 8.357 8.150 0.335 0.022 0.455 112 W N -1.579 119.674 121.300 -0.078 0.000 2.409 112 W HA -0.295 4.275 4.660 -0.149 0.000 0.299 112 W C 0.711 177.178 176.519 -0.088 0.000 1.203 112 W CA 4.181 61.459 57.345 -0.111 0.000 1.298 112 W CB 0.585 29.983 29.460 -0.103 0.000 1.127 112 W HN -0.598 7.639 8.180 0.326 0.139 0.528 113 R N -4.261 116.395 120.500 0.261 0.000 2.310 113 R HA -0.129 4.301 4.340 0.039 -0.066 0.202 113 R C 0.711 176.984 176.300 -0.046 0.000 0.933 113 R CA 1.808 57.980 56.100 0.120 0.000 1.054 113 R CB -0.947 29.487 30.300 0.224 0.000 0.985 113 R HN -0.762 7.706 8.270 0.331 0.000 0.489 114 N N -1.792 116.847 118.700 -0.101 0.000 2.439 114 N HA -0.033 4.638 4.740 -0.115 0.000 0.176 114 N C 0.137 175.496 175.510 -0.252 0.000 1.029 114 N CA 2.498 55.456 53.050 -0.154 0.000 0.886 114 N CB 2.032 40.430 38.487 -0.148 0.000 1.057 114 N HN -0.485 7.646 8.380 -0.088 0.197 0.437 115 R N -4.122 116.176 120.500 -0.337 0.000 2.487 115 R HA 0.235 4.378 4.340 -0.328 0.000 0.272 115 R C 0.484 176.564 176.300 -0.367 0.000 0.928 115 R CA 0.248 56.117 56.100 -0.386 0.000 1.077 115 R CB 1.174 31.101 30.300 -0.622 0.000 1.265 115 R HN -0.517 7.558 8.270 -0.325 0.000 0.537 116 c N -1.663 116.629 118.600 -0.514 0.000 3.486 116 c HA 0.138 4.410 4.570 -0.496 0.000 0.264 116 c C -1.187 172.280 174.090 -1.037 0.000 1.756 116 c CA -0.409 55.473 56.329 -0.744 0.000 1.764 116 c CB 0.371 42.275 42.510 -1.010 0.000 3.238 116 c HN -0.246 7.684 8.230 -0.500 0.000 0.524 117 Q N 2.676 122.085 119.800 -0.651 0.000 2.320 117 Q HA -0.235 3.810 4.340 -0.492 0.000 0.262 117 Q C -0.744 175.097 176.000 -0.264 0.000 1.225 117 Q CA 1.336 56.891 55.803 -0.415 0.000 0.916 117 Q CB -0.746 27.921 28.738 -0.119 0.000 1.417 117 Q HN -0.023 7.979 8.270 -0.446 0.000 0.462 118 N N 1.295 119.848 118.700 -0.245 0.000 2.721 118 N HA -0.333 4.443 4.740 0.060 0.000 0.249 118 N C -0.993 174.470 175.510 -0.078 0.000 1.072 118 N CA 1.172 54.204 53.050 -0.030 0.000 0.710 118 N CB -0.382 38.139 38.487 0.057 0.000 0.993 118 N HN 0.123 8.222 8.380 -0.468 0.000 0.547 119 R N -0.869 119.531 120.500 -0.166 0.000 2.607 119 R HA 0.209 4.512 4.340 -0.062 0.000 0.261 119 R C -1.085 175.196 176.300 -0.032 0.000 1.051 119 R CA -1.012 55.029 56.100 -0.098 0.000 1.110 119 R CB 1.726 31.936 30.300 -0.150 0.000 1.158 119 R HN -0.664 7.325 8.270 -0.308 0.097 0.543 120 D N 2.384 122.791 120.400 0.012 0.000 2.441 120 D HA 0.021 4.697 4.640 0.059 0.000 0.243 120 D C 0.088 176.460 176.300 0.120 0.000 1.257 120 D CA 0.983 55.018 54.000 0.058 0.000 1.027 120 D CB -0.697 40.133 40.800 0.051 0.000 1.084 120 D HN 0.343 8.716 8.370 0.005 0.000 0.514 121 V N -1.803 118.194 119.914 0.138 0.000 3.271 121 V HA 0.375 4.800 4.120 0.507 0.000 0.327 121 V C 0.859 177.154 176.094 0.336 0.000 1.389 121 V CA -0.231 62.242 62.300 0.289 0.000 1.156 121 V CB 0.537 32.387 31.823 0.045 0.000 1.103 121 V HN -0.433 7.814 8.190 0.094 0.000 0.453 122 R N 1.227 121.852 120.500 0.209 0.000 2.115 122 R HA -0.341 4.105 4.340 0.176 0.000 0.230 122 R C 1.355 177.750 176.300 0.159 0.000 1.111 122 R CA 3.780 59.981 56.100 0.169 0.000 0.976 122 R CB -0.204 30.162 30.300 0.110 0.000 0.870 122 R HN 0.063 8.359 8.270 0.162 0.071 0.445 123 Q N -2.978 116.898 119.800 0.126 0.000 2.291 123 Q HA -0.250 4.099 4.340 0.015 0.000 0.206 123 Q C 0.925 176.919 176.000 -0.010 0.000 0.976 123 Q CA 2.263 58.077 55.803 0.017 0.000 0.875 123 Q CB -1.007 27.692 28.738 -0.064 0.000 0.927 123 Q HN 0.240 8.575 8.270 0.138 0.019 0.450 124 Y N -2.049 118.288 120.300 0.061 0.000 2.181 124 Y HA -0.350 4.235 4.550 0.058 0.000 0.288 124 Y C 2.192 178.119 175.900 0.046 0.000 1.146 124 Y CA 3.053 61.195 58.100 0.069 0.000 1.164 124 Y CB 0.683 39.214 38.460 0.119 0.000 0.982 124 Y HN -0.725 7.668 8.280 0.422 0.140 0.515 125 V N -7.713 112.329 119.914 0.212 0.000 3.431 125 V HA 0.113 4.290 4.120 0.095 0.000 0.253 125 V C -0.583 175.551 176.094 0.066 0.000 1.184 125 V CA -0.439 61.932 62.300 0.119 0.000 1.104 125 V CB 1.154 33.056 31.823 0.131 0.000 0.799 125 V HN -0.916 7.424 8.190 0.250 0.000 0.462 126 Q N 2.398 122.238 119.800 0.066 0.000 2.281 126 Q HA -0.194 4.166 4.340 0.033 0.000 0.267 126 Q C 0.397 176.403 176.000 0.011 0.000 1.053 126 Q CA 1.106 56.931 55.803 0.036 0.000 0.905 126 Q CB -0.025 28.737 28.738 0.040 0.000 1.195 126 Q HN -0.141 8.184 8.270 0.092 0.000 0.398 127 G N 4.046 112.848 108.800 0.004 0.000 2.270 127 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.224 127 G HA3 -0.326 3.626 3.960 -0.013 0.000 0.224 127 G C -0.880 174.010 174.900 -0.017 0.000 1.079 127 G CA -0.047 45.048 45.100 -0.009 0.000 0.807 127 G HN 0.521 8.816 8.290 0.007 0.000 0.492 128 c N -0.379 118.213 118.600 -0.014 0.000 2.535 128 c HA 0.338 4.889 4.570 -0.033 0.000 0.310 128 c C 1.166 175.240 174.090 -0.027 0.000 1.344 128 c CA -0.251 56.062 56.329 -0.025 0.000 1.831 128 c CB 0.985 43.482 42.510 -0.023 0.000 2.284 128 c HN 0.170 8.396 8.230 -0.008 0.000 0.523 129 G N 0.534 109.321 108.800 -0.022 0.000 2.455 129 G HA2 -0.315 3.634 3.960 -0.017 0.000 0.169 129 G HA3 -0.315 3.631 3.960 -0.023 0.000 0.169 129 G C -1.789 173.096 174.900 -0.025 0.000 1.074 129 G CA -0.125 44.962 45.100 -0.022 0.000 0.796 129 G HN -0.014 8.265 8.290 -0.017 0.000 0.489 130 V N 0.000 119.900 119.914 -0.024 0.000 2.409 130 V HA 0.000 4.099 4.120 -0.036 0.000 0.244 130 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 130 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 130 V HN 0.000 8.179 8.190 -0.019 0.000 0.556