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 2bbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE EYQLVVNAVR KLQESGFYWS AVTGGEANLL LSAEPAGTFL IRDSSDQRHF DATA SEQUENCE FTLSVKTQSG TKNLRIQCEG GSFSLQSDPR STQPVPRFDC VLKLVHHYMP DATA SEQUENCE PPGTPSFSLP PTEPSSEVPE QPPAQALPGS TPKRAYYIYS GGEKIPLVLS DATA SEQUENCE RPLSSN 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 E HA 0.000 4.533 4.350 0.305 0.000 0.291 1 E C 0.000 176.747 176.600 0.245 0.000 1.382 1 E CA 0.000 56.533 56.400 0.223 0.000 0.976 1 E CB 0.000 29.835 29.700 0.226 0.000 0.812 2 Y N 0.983 121.411 120.300 0.214 0.000 2.114 2 Y HA -0.207 4.538 4.550 0.326 0.000 0.282 2 Y C 1.416 177.387 175.900 0.118 0.000 1.165 2 Y CA 2.908 61.137 58.100 0.216 0.000 1.148 2 Y CB -0.854 37.703 38.460 0.161 0.000 0.972 2 Y HN 0.061 8.598 8.280 0.428 0.000 0.504 3 Q N -1.470 117.406 119.800 -1.540 0.000 2.152 3 Q HA -0.312 3.295 4.340 -1.222 0.000 0.206 3 Q C 2.582 178.299 176.000 -0.471 0.000 0.985 3 Q CA 3.772 58.883 55.803 -1.153 0.000 0.863 3 Q CB -0.950 27.227 28.738 -0.936 0.000 0.904 3 Q HN 0.583 7.868 8.270 -1.642 0.000 0.422 4 L N -1.624 119.380 121.223 -0.365 0.000 2.017 4 L HA -0.300 3.702 4.340 -0.562 0.000 0.208 4 L C 2.890 179.480 176.870 -0.466 0.000 1.073 4 L CA 3.245 57.752 54.840 -0.556 0.000 0.745 4 L CB -0.279 41.376 42.059 -0.673 0.000 0.894 4 L HN -0.758 7.193 8.230 -0.299 0.100 0.432 5 V N -0.685 119.295 119.914 0.111 0.000 2.307 5 V HA -0.443 4.253 4.120 0.960 0.000 0.245 5 V C 1.743 178.114 176.094 0.461 0.000 1.045 5 V CA 4.274 66.929 62.300 0.592 0.000 1.024 5 V CB -0.146 31.868 31.823 0.320 0.000 0.651 5 V HN -0.483 7.845 8.190 0.230 0.000 0.449 6 V N 0.390 120.447 119.914 0.239 0.000 2.287 6 V HA -0.541 3.729 4.120 0.250 0.000 0.248 6 V C 2.033 178.153 176.094 0.042 0.000 1.053 6 V CA 4.872 67.273 62.300 0.169 0.000 1.027 6 V CB -0.719 31.179 31.823 0.125 0.000 0.646 6 V HN 0.597 8.783 8.190 0.176 0.108 0.447 7 N N -1.303 117.361 118.700 -0.059 0.000 2.272 7 N HA -0.426 4.268 4.740 -0.077 0.000 0.185 7 N C 1.582 177.041 175.510 -0.086 0.000 1.014 7 N CA 3.444 56.435 53.050 -0.099 0.000 0.870 7 N CB -0.089 38.293 38.487 -0.176 0.000 0.975 7 N HN 0.188 8.390 8.380 -0.115 0.110 0.433 8 A N -0.137 122.640 122.820 -0.072 0.000 1.897 8 A HA -0.129 4.137 4.320 -0.090 0.000 0.215 8 A C 1.812 179.343 177.584 -0.089 0.000 1.181 8 A CA 2.768 54.755 52.037 -0.083 0.000 0.620 8 A CB -0.556 18.412 19.000 -0.053 0.000 0.821 8 A HN -0.768 7.217 8.150 -0.039 0.141 0.443 9 V N 0.258 120.127 119.914 -0.074 0.000 2.392 9 V HA -0.534 3.527 4.120 -0.100 0.000 0.249 9 V C 1.956 177.983 176.094 -0.112 0.000 1.059 9 V CA 3.801 66.031 62.300 -0.116 0.000 1.051 9 V CB -0.885 30.891 31.823 -0.079 0.000 0.658 9 V HN -0.232 7.970 8.190 0.019 0.000 0.455 10 R N -0.328 120.128 120.500 -0.072 0.000 2.083 10 R HA -0.431 3.864 4.340 -0.075 0.000 0.237 10 R C 2.094 178.367 176.300 -0.045 0.000 1.137 10 R CA 4.052 60.114 56.100 -0.062 0.000 0.951 10 R CB -0.210 30.061 30.300 -0.048 0.000 0.851 10 R HN -0.344 7.888 8.270 -0.050 0.008 0.434 11 K N -1.252 119.126 120.400 -0.037 0.000 2.116 11 K HA -0.179 4.286 4.320 -0.018 -0.156 0.203 11 K C 2.552 179.157 176.600 0.009 0.000 1.052 11 K CA 2.822 59.097 56.287 -0.020 0.000 0.952 11 K CB -0.079 32.404 32.500 -0.028 0.000 0.729 11 K HN -0.857 7.366 8.250 -0.047 0.000 0.446 12 L N -1.074 120.164 121.223 0.025 0.000 2.056 12 L HA -0.278 4.107 4.340 0.074 0.000 0.207 12 L C 2.186 179.203 176.870 0.245 0.000 1.078 12 L CA 2.782 57.696 54.840 0.124 0.000 0.749 12 L CB -0.031 42.117 42.059 0.148 0.000 0.901 12 L HN 0.521 8.563 8.230 -0.009 0.182 0.433 13 Q N -1.033 118.843 119.800 0.127 0.000 2.167 13 Q HA -0.356 4.138 4.340 0.257 0.000 0.202 13 Q C 2.174 178.209 176.000 0.058 0.000 0.970 13 Q CA 2.960 58.806 55.803 0.072 0.000 0.855 13 Q CB -0.635 27.988 28.738 -0.193 0.000 0.911 13 Q HN 0.908 9.049 8.270 0.017 0.140 0.438 14 E N 0.392 120.607 120.200 0.025 0.000 2.267 14 E HA -0.267 4.076 4.350 -0.010 0.000 0.197 14 E C 1.424 178.046 176.600 0.036 0.000 0.998 14 E CA 2.054 58.460 56.400 0.010 0.000 0.830 14 E CB -0.344 29.355 29.700 -0.002 0.000 0.751 14 E HN -0.451 7.902 8.360 0.013 0.014 0.491 15 S N -2.025 113.725 115.700 0.083 0.000 2.428 15 S HA -0.169 4.335 4.470 0.058 0.000 0.230 15 S C 0.944 175.617 174.600 0.121 0.000 1.014 15 S CA 0.856 59.115 58.200 0.098 0.000 0.957 15 S CB 0.644 63.918 63.200 0.123 0.000 0.784 15 S HN -0.548 7.674 8.310 0.109 0.153 0.499 16 G N -1.213 107.665 108.800 0.129 0.000 2.213 16 G HA2 -0.199 3.722 3.960 -0.065 0.000 0.236 16 G HA3 -0.199 3.767 3.960 0.011 0.000 0.236 16 G C 0.357 175.334 174.900 0.129 0.000 0.991 16 G CA 0.300 45.421 45.100 0.036 0.000 0.629 16 G HN -0.153 8.083 8.290 0.151 0.144 0.517 17 F N 0.318 120.353 119.950 0.141 0.000 2.661 17 F HA -0.006 4.803 4.527 0.471 0.000 0.298 17 F C -1.376 174.696 175.800 0.453 0.000 1.137 17 F CA -0.306 57.880 58.000 0.310 0.000 1.454 17 F CB 1.039 40.138 39.000 0.166 0.000 1.103 17 F HN -0.928 7.569 8.300 0.478 0.089 0.577 18 Y N 1.356 121.690 120.300 0.057 0.000 2.350 18 Y HA 0.025 4.365 4.550 -0.351 0.000 0.340 18 Y C -0.781 175.146 175.900 0.046 0.000 1.006 18 Y CA -0.790 57.283 58.100 -0.046 0.000 1.166 18 Y CB 0.310 38.823 38.460 0.089 0.000 1.168 18 Y HN -0.658 7.822 8.280 0.432 0.059 0.502 19 W N 8.101 129.432 121.300 0.053 0.000 2.299 19 W HA 0.220 4.921 4.660 0.069 0.000 0.319 19 W C -1.451 175.168 176.519 0.167 0.000 1.008 19 W CA -1.394 55.992 57.345 0.067 0.000 1.384 19 W CB -0.376 29.043 29.460 -0.068 0.000 1.220 19 W HN 0.091 8.494 8.180 0.373 0.000 0.402 20 S N 4.397 120.284 115.700 0.311 0.000 2.399 20 S HA 0.154 4.813 4.470 0.315 0.000 0.301 20 S C -0.348 174.343 174.600 0.153 0.000 1.093 20 S CA -0.092 58.247 58.200 0.231 0.000 1.077 20 S CB -0.263 62.991 63.200 0.090 0.000 0.980 20 S HN 0.374 8.796 8.310 0.188 0.000 0.494 21 A N 5.014 127.927 122.820 0.156 0.000 2.410 21 A HA -0.023 4.350 4.320 0.088 0.000 0.220 21 A C -1.083 176.562 177.584 0.101 0.000 2.887 21 A CA 0.410 52.514 52.037 0.111 0.000 1.569 21 A CB 0.316 19.382 19.000 0.110 0.000 0.172 21 A HN 0.611 8.868 8.150 0.178 0.000 0.550 22 V N -2.244 117.736 119.914 0.110 0.000 3.815 22 V HA 0.501 4.660 4.120 0.064 0.000 0.284 22 V C -1.217 174.918 176.094 0.067 0.000 1.266 22 V CA -1.948 60.396 62.300 0.074 0.000 0.923 22 V CB 0.968 32.825 31.823 0.057 0.000 1.267 22 V HN -0.239 8.033 8.190 0.137 0.000 0.461 23 T N -1.288 113.295 114.554 0.048 0.000 2.884 23 T HA 0.171 4.554 4.350 0.055 0.000 0.277 23 T C 0.929 175.660 174.700 0.053 0.000 0.976 23 T CA -0.865 61.264 62.100 0.048 0.000 0.956 23 T CB 1.371 70.259 68.868 0.033 0.000 1.113 23 T HN -0.223 8.038 8.240 0.036 0.000 0.554 24 G N 1.630 110.464 108.800 0.057 0.000 2.739 24 G HA2 -0.291 3.722 3.960 0.088 0.000 0.216 24 G HA3 -0.291 3.709 3.960 0.066 0.000 0.216 24 G C 1.387 176.314 174.900 0.046 0.000 1.298 24 G CA 2.292 47.432 45.100 0.067 0.000 0.804 24 G HN 0.255 8.577 8.290 0.053 0.000 0.623 25 G N -0.917 107.905 108.800 0.037 0.000 2.430 25 G HA2 -0.156 4.114 3.960 0.028 0.000 0.216 25 G HA3 -0.156 3.822 3.960 0.030 0.000 0.216 25 G C 1.125 176.030 174.900 0.009 0.000 1.146 25 G CA 1.113 46.229 45.100 0.026 0.000 0.793 25 G HN 0.128 8.441 8.290 0.038 0.000 0.537 26 E N 1.626 121.832 120.200 0.011 0.000 2.160 26 E HA -0.311 4.036 4.350 -0.004 0.000 0.195 26 E C 2.139 178.729 176.600 -0.018 0.000 0.991 26 E CA 3.110 59.510 56.400 -0.000 0.000 0.810 26 E CB -0.402 29.304 29.700 0.009 0.000 0.742 26 E HN 0.493 8.865 8.360 0.019 0.000 0.466 27 A N -1.153 121.659 122.820 -0.013 0.000 1.873 27 A HA -0.264 4.035 4.320 -0.035 0.000 0.215 27 A C 1.336 178.854 177.584 -0.111 0.000 1.186 27 A CA 3.023 55.036 52.037 -0.040 0.000 0.616 27 A CB -0.363 18.637 19.000 0.001 0.000 0.823 27 A HN -0.170 7.859 8.150 0.006 0.125 0.442 28 N N -1.523 117.123 118.700 -0.090 0.000 2.142 28 N HA -0.243 4.387 4.740 -0.184 0.000 0.186 28 N C 2.494 177.952 175.510 -0.087 0.000 1.023 28 N CA 2.540 55.523 53.050 -0.112 0.000 0.852 28 N CB 0.008 38.462 38.487 -0.055 0.000 0.998 28 N HN -0.776 7.574 8.380 -0.049 0.000 0.424 29 L N -0.780 120.413 121.223 -0.049 0.000 2.127 29 L HA -0.219 4.116 4.340 -0.010 0.000 0.211 29 L C 2.185 179.012 176.870 -0.072 0.000 1.089 29 L CA 2.788 57.608 54.840 -0.034 0.000 0.757 29 L CB -0.744 41.306 42.059 -0.015 0.000 0.899 29 L HN 0.449 8.658 8.230 -0.035 0.000 0.434 30 L N -2.670 118.487 121.223 -0.109 0.000 2.261 30 L HA -0.313 3.966 4.340 -0.101 0.000 0.216 30 L C 1.288 178.034 176.870 -0.207 0.000 1.114 30 L CA 2.929 57.682 54.840 -0.145 0.000 0.777 30 L CB -1.251 40.705 42.059 -0.171 0.000 0.910 30 L HN -0.572 7.575 8.230 -0.103 0.021 0.440 31 L N -4.625 116.456 121.223 -0.236 0.000 2.083 31 L HA -0.239 3.879 4.340 -0.371 0.000 0.209 31 L C 1.259 178.036 176.870 -0.156 0.000 1.083 31 L CA 3.174 57.857 54.840 -0.262 0.000 0.752 31 L CB -1.081 40.843 42.059 -0.224 0.000 0.899 31 L HN -0.288 7.660 8.230 -0.210 0.156 0.433 32 S N -1.808 113.840 115.700 -0.085 0.000 2.402 32 S HA -0.295 4.155 4.470 -0.034 0.000 0.229 32 S C 1.607 176.175 174.600 -0.052 0.000 1.021 32 S CA 2.699 60.874 58.200 -0.042 0.000 0.974 32 S CB 0.414 63.612 63.200 -0.003 0.000 0.800 32 S HN -0.183 7.962 8.310 -0.074 0.119 0.484 33 A N 0.137 122.918 122.820 -0.066 0.000 2.072 33 A HA -0.019 4.279 4.320 -0.036 0.000 0.216 33 A C 1.040 178.585 177.584 -0.065 0.000 1.156 33 A CA 1.705 53.709 52.037 -0.054 0.000 0.701 33 A CB -0.165 18.804 19.000 -0.051 0.000 0.816 33 A HN -0.620 7.361 8.150 -0.080 0.121 0.458 34 E N -2.175 117.963 120.200 -0.102 0.000 2.949 34 E HA 0.343 4.656 4.350 -0.063 0.000 0.182 34 E C -1.917 174.619 176.600 -0.107 0.000 1.154 34 E CA 0.405 56.745 56.400 -0.099 0.000 1.205 34 E CB 0.154 29.771 29.700 -0.138 0.000 1.865 34 E HN -0.350 7.791 8.360 -0.131 0.141 0.516 35 P HA 0.061 4.418 4.420 -0.105 0.000 0.230 35 P C -1.845 175.362 177.300 -0.154 0.000 1.791 35 P CA -0.649 62.359 63.100 -0.153 0.000 1.020 35 P CB -2.077 29.495 31.700 -0.213 0.000 1.977 36 A N 2.968 125.725 122.820 -0.105 0.000 2.587 36 A HA -0.269 4.009 4.320 -0.070 0.000 0.233 36 A C 0.948 178.461 177.584 -0.118 0.000 1.049 36 A CA 1.403 53.390 52.037 -0.083 0.000 0.754 36 A CB -0.055 18.918 19.000 -0.047 0.000 0.977 36 A HN 0.024 8.075 8.150 -0.083 0.049 0.509 37 G N 1.288 110.024 108.800 -0.107 0.000 2.160 37 G HA2 -0.288 3.661 3.960 -0.018 0.000 0.251 37 G HA3 -0.288 3.607 3.960 -0.108 0.000 0.251 37 G C -1.107 173.457 174.900 -0.561 0.000 1.008 37 G CA 0.529 45.532 45.100 -0.161 0.000 0.724 37 G HN 0.295 8.559 8.290 -0.043 0.000 0.514 38 T N -0.432 113.721 114.554 -0.668 0.000 2.900 38 T HA 0.184 3.810 4.350 -1.208 0.000 0.295 38 T C -1.350 172.817 174.700 -0.888 0.000 1.044 38 T CA -0.770 60.775 62.100 -0.924 0.000 0.995 38 T CB 3.004 71.629 68.868 -0.404 0.000 1.072 38 T HN -0.785 7.191 8.240 -0.383 0.034 0.473 39 F N 2.729 122.686 119.950 0.011 0.000 2.532 39 F HA 0.479 4.963 4.527 -0.071 0.000 0.321 39 F C -2.045 173.759 175.800 0.008 0.000 1.089 39 F CA -1.684 56.307 58.000 -0.014 0.000 0.926 39 F CB 2.816 41.826 39.000 0.017 0.000 1.168 39 F HN -0.311 7.553 8.300 -0.727 0.000 0.459 40 L N -1.587 119.602 121.223 -0.056 0.000 2.376 40 L HA 0.574 4.442 4.340 -0.787 0.000 0.258 40 L C -2.629 173.958 176.870 -0.471 0.000 1.013 40 L CA -1.778 52.754 54.840 -0.513 0.000 0.822 40 L CB 4.282 45.904 42.059 -0.727 0.000 1.388 40 L HN -0.394 7.808 8.230 -0.046 0.000 0.413 41 I N 0.100 120.221 120.570 -0.749 0.000 2.474 41 I HA 0.506 4.761 4.170 -0.365 -0.305 0.294 41 I C -2.368 173.290 176.117 -0.766 0.000 1.005 41 I CA -1.904 59.045 61.300 -0.585 0.000 1.113 41 I CB 3.435 41.139 38.000 -0.492 0.000 1.289 41 I HN 0.351 7.738 8.210 -1.372 0.000 0.436 42 R N 6.864 127.195 120.500 -0.281 0.000 2.828 42 R HA 0.388 4.789 4.340 0.103 0.000 0.264 42 R C -2.207 174.301 176.300 0.347 0.000 1.022 42 R CA -2.622 53.500 56.100 0.037 0.000 1.021 42 R CB 4.194 34.529 30.300 0.058 0.000 1.163 42 R HN 0.306 8.577 8.270 -0.146 -0.088 0.494 43 D N 1.269 121.976 120.400 0.511 0.000 2.365 43 D HA 0.065 5.165 4.640 0.598 -0.102 0.237 43 D C 0.015 176.493 176.300 0.296 0.000 1.190 43 D CA -0.189 54.087 54.000 0.459 0.000 0.867 43 D CB -0.020 40.980 40.800 0.333 0.000 1.050 43 D HN 0.156 8.828 8.370 0.504 0.000 0.491 44 S N 4.872 120.750 115.700 0.295 0.000 2.553 44 S HA -0.228 4.347 4.470 0.175 0.000 0.293 44 S C 0.603 175.296 174.600 0.155 0.000 1.296 44 S CA 1.228 59.556 58.200 0.213 0.000 1.046 44 S CB 1.158 64.519 63.200 0.267 0.000 0.810 44 S HN 0.080 8.516 8.310 0.356 0.088 0.505 45 S N 3.670 119.429 115.700 0.098 0.000 2.459 45 S HA -0.246 4.261 4.470 0.062 0.000 0.231 45 S C 0.798 175.410 174.600 0.020 0.000 1.353 45 S CA 2.469 60.702 58.200 0.056 0.000 0.988 45 S CB 0.460 63.682 63.200 0.036 0.000 0.860 45 S HN 0.142 8.506 8.310 0.091 0.000 0.494 46 D N -1.189 119.202 120.400 -0.015 0.000 3.624 46 D HA -0.301 4.304 4.640 -0.059 0.000 0.176 46 D C -0.414 175.815 176.300 -0.119 0.000 1.162 46 D CA 2.275 56.239 54.000 -0.061 0.000 1.089 46 D CB -0.769 39.994 40.800 -0.062 0.000 0.579 46 D HN 0.303 8.669 8.370 -0.008 0.000 0.658 47 Q N 1.569 121.238 119.800 -0.218 0.000 2.500 47 Q HA -0.167 3.947 4.340 -0.377 0.000 0.213 47 Q C 0.126 175.787 176.000 -0.565 0.000 0.974 47 Q CA 0.719 56.225 55.803 -0.495 0.000 0.918 47 Q CB 0.268 28.582 28.738 -0.706 0.000 0.980 47 Q HN 0.420 8.580 8.270 -0.183 0.000 0.505 48 R N -3.577 116.819 120.500 -0.173 0.000 3.951 48 R HA -0.414 4.221 4.340 0.125 -0.220 0.352 48 R C -1.336 175.149 176.300 0.308 0.000 1.178 48 R CA 1.285 57.427 56.100 0.069 0.000 0.949 48 R CB -2.078 28.263 30.300 0.069 0.000 1.452 48 R HN -0.531 7.594 8.270 -0.104 0.083 0.540 49 H N -3.965 115.230 119.070 0.208 0.000 2.577 49 H HA 0.167 4.905 4.556 0.303 0.000 0.306 49 H C -1.997 173.590 175.328 0.433 0.000 1.109 49 H CA -0.773 55.456 56.048 0.302 0.000 1.063 49 H CB -0.363 29.546 29.762 0.245 0.000 1.535 49 H HN -0.041 8.217 8.280 0.036 0.043 0.532 50 F N -1.557 118.529 119.950 0.227 0.000 2.688 50 F HA 0.087 4.502 4.527 -0.187 0.000 0.308 50 F C -3.111 172.741 175.800 0.087 0.000 1.117 50 F CA 0.068 58.065 58.000 -0.004 0.000 0.976 50 F CB 4.403 43.382 39.000 -0.034 0.000 1.291 50 F HN -0.792 7.826 8.300 0.451 -0.047 0.439 51 F N -0.703 119.259 119.950 0.019 0.000 2.576 51 F HA 1.006 5.910 4.527 0.244 -0.231 0.313 51 F C -1.802 174.040 175.800 0.070 0.000 1.078 51 F CA -2.444 55.648 58.000 0.153 0.000 0.921 51 F CB 3.155 42.313 39.000 0.262 0.000 1.232 51 F HN 0.142 7.221 8.300 -2.034 0.000 0.459 52 T N 1.281 116.003 114.554 0.280 0.000 2.876 52 T HA 0.458 5.055 4.350 0.217 -0.116 0.289 52 T C -1.998 172.727 174.700 0.043 0.000 1.014 52 T CA -0.705 61.505 62.100 0.185 0.000 0.986 52 T CB 2.664 71.632 68.868 0.167 0.000 1.021 52 T HN 0.466 8.869 8.240 0.271 0.000 0.458 53 L N 5.814 126.995 121.223 -0.069 0.000 2.354 53 L HA 0.943 5.482 4.340 -0.251 -0.350 0.269 53 L C -2.604 174.210 176.870 -0.093 0.000 1.005 53 L CA -1.931 52.715 54.840 -0.323 0.000 0.819 53 L CB 3.940 45.302 42.059 -1.161 0.000 1.311 53 L HN 0.754 9.025 8.230 0.070 0.000 0.423 54 S N 2.658 118.330 115.700 -0.048 0.000 2.569 54 S HA 1.080 5.792 4.470 0.159 -0.147 0.280 54 S C -1.872 172.781 174.600 0.089 0.000 1.111 54 S CA -1.596 56.647 58.200 0.072 0.000 0.887 54 S CB 3.181 66.417 63.200 0.060 0.000 1.095 54 S HN -0.196 8.151 8.310 -0.096 -0.095 0.476 55 V N -5.328 114.639 119.914 0.088 0.000 3.158 55 V HA 0.462 4.896 4.120 0.523 0.000 0.315 55 V C -1.983 174.230 176.094 0.198 0.000 1.148 55 V CA -3.559 58.819 62.300 0.131 0.000 1.042 55 V CB 3.603 35.067 31.823 -0.598 0.000 1.101 55 V HN -0.178 8.074 8.190 0.103 0.000 0.448 56 K N -0.191 120.427 120.400 0.364 0.000 2.221 56 K HA 0.275 4.681 4.320 0.143 0.000 0.258 56 K C -0.932 175.788 176.600 0.200 0.000 0.944 56 K CA -0.758 55.662 56.287 0.221 0.000 0.823 56 K CB 1.398 34.012 32.500 0.190 0.000 1.113 56 K HN 0.243 8.947 8.250 0.757 0.000 0.431 57 T N 1.466 116.092 114.554 0.120 0.000 2.731 57 T HA 0.107 4.527 4.350 0.115 0.000 0.300 57 T C 0.827 175.568 174.700 0.067 0.000 1.283 57 T CA -0.822 61.337 62.100 0.097 0.000 1.005 57 T CB 2.131 71.047 68.868 0.079 0.000 1.420 57 T HN 0.090 8.388 8.240 0.098 0.000 0.503 58 Q N 1.715 121.547 119.800 0.054 0.000 2.482 58 Q HA 0.066 4.429 4.340 0.037 0.000 0.209 58 Q C 0.074 176.094 176.000 0.033 0.000 0.961 58 Q CA 1.077 56.903 55.803 0.038 0.000 0.945 58 Q CB -0.141 28.615 28.738 0.030 0.000 1.012 58 Q HN 0.378 8.681 8.270 0.055 0.000 0.515 59 S N -2.562 113.161 115.700 0.039 0.000 2.526 59 S HA 0.066 4.553 4.470 0.028 0.000 0.220 59 S C -1.184 173.440 174.600 0.040 0.000 1.017 59 S CA -0.043 58.178 58.200 0.035 0.000 0.930 59 S CB 1.536 64.758 63.200 0.037 0.000 0.856 59 S HN -0.610 7.632 8.310 0.047 0.096 0.497 60 G N -0.077 108.751 108.800 0.046 0.000 2.348 60 G HA2 -0.175 3.809 3.960 0.041 0.000 0.606 60 G HA3 -0.175 3.810 3.960 0.043 0.000 0.606 60 G C -2.506 172.428 174.900 0.056 0.000 1.466 60 G CA -0.812 44.315 45.100 0.046 0.000 0.950 60 G HN -0.901 7.419 8.290 0.050 0.000 0.657 61 T N 0.629 115.216 114.554 0.055 0.000 2.851 61 T HA -0.007 4.575 4.350 0.079 -0.185 0.298 61 T C -0.634 174.107 174.700 0.067 0.000 0.977 61 T CA -0.305 61.835 62.100 0.066 0.000 1.126 61 T CB 1.023 69.925 68.868 0.056 0.000 0.916 61 T HN -0.034 8.234 8.240 0.047 0.000 0.529 62 K N 5.444 125.895 120.400 0.085 0.000 2.318 62 K HA 0.241 4.605 4.320 0.074 0.000 0.249 62 K C -2.354 174.324 176.600 0.130 0.000 0.942 62 K CA -1.541 54.802 56.287 0.093 0.000 0.808 62 K CB 3.103 35.657 32.500 0.090 0.000 1.189 62 K HN -0.166 8.141 8.250 0.094 0.000 0.428 63 N N 1.376 120.149 118.700 0.122 0.000 2.319 63 N HA 0.476 5.411 4.740 0.169 -0.094 0.305 63 N C -1.094 174.539 175.510 0.204 0.000 1.103 63 N CA -0.450 52.692 53.050 0.153 0.000 0.815 63 N CB 2.492 41.039 38.487 0.100 0.000 1.288 63 N HN 0.116 8.552 8.380 0.093 0.000 0.493 64 L N 0.992 122.406 121.223 0.319 0.000 2.393 64 L HA 0.412 4.878 4.340 0.211 0.000 0.260 64 L C -2.096 175.018 176.870 0.406 0.000 1.002 64 L CA -0.988 54.066 54.840 0.357 0.000 0.818 64 L CB 4.691 47.063 42.059 0.522 0.000 1.369 64 L HN 1.178 9.486 8.230 0.332 0.121 0.412 65 R N -0.760 119.909 120.500 0.282 0.000 2.854 65 R HA 0.252 4.747 4.340 0.258 0.000 0.271 65 R C -1.932 174.439 176.300 0.119 0.000 0.994 65 R CA -1.288 54.950 56.100 0.230 0.000 0.945 65 R CB 3.046 33.515 30.300 0.282 0.000 1.194 65 R HN -0.014 8.375 8.270 0.199 0.000 0.476 66 I N -1.092 119.435 120.570 -0.072 0.000 2.532 66 I HA -0.062 4.039 4.170 -0.115 0.000 0.292 66 I C -1.371 174.585 176.117 -0.268 0.000 1.014 66 I CA -0.866 60.300 61.300 -0.223 0.000 1.340 66 I CB 2.004 39.781 38.000 -0.372 0.000 1.422 66 I HN 0.325 8.373 8.210 -0.270 0.000 0.528 67 Q N 6.347 125.983 119.800 -0.273 0.000 2.322 67 Q HA 0.399 4.726 4.340 -0.023 0.000 0.265 67 Q C -1.144 174.700 176.000 -0.259 0.000 0.985 67 Q CA -1.896 53.813 55.803 -0.157 0.000 0.849 67 Q CB 3.008 31.697 28.738 -0.082 0.000 1.274 67 Q HN 1.070 9.043 8.270 -0.271 0.134 0.449 68 C N 4.681 123.897 119.300 -0.140 0.000 2.373 68 C HA 0.533 5.103 4.460 -0.057 -0.143 0.354 68 C C -0.224 174.787 174.990 0.036 0.000 1.249 68 C CA -1.806 57.199 59.018 -0.023 0.000 1.784 68 C CB 0.684 28.511 27.740 0.146 0.000 2.408 68 C HN 0.756 8.970 8.230 -0.026 0.000 0.542 69 E N 6.657 126.889 120.200 0.054 0.000 2.063 69 E HA 0.190 4.561 4.350 0.035 0.000 0.265 69 E C 0.371 177.007 176.600 0.060 0.000 0.919 69 E CA -1.023 55.406 56.400 0.049 0.000 0.756 69 E CB 1.148 30.876 29.700 0.047 0.000 1.120 69 E HN 0.233 8.640 8.360 0.078 0.000 0.414 70 G N 8.391 117.222 108.800 0.052 0.000 4.608 70 G HA2 -0.452 3.533 3.960 0.042 0.000 0.352 70 G HA3 -0.452 3.532 3.960 0.041 0.000 0.352 70 G C -0.084 174.844 174.900 0.048 0.000 1.395 70 G CA 1.470 46.597 45.100 0.046 0.000 1.148 70 G HN 0.342 8.661 8.290 0.048 0.000 0.804 71 G N 1.048 109.875 108.800 0.044 0.000 4.299 71 G HA2 0.268 4.238 3.960 0.017 0.000 0.290 71 G HA3 0.268 4.231 3.960 0.004 0.000 0.290 71 G C -2.290 172.614 174.900 0.006 0.000 1.019 71 G CA -0.122 44.989 45.100 0.019 0.000 0.790 71 G HN 0.110 8.418 8.290 0.049 0.011 0.452 72 S N -0.420 115.316 115.700 0.061 0.000 2.600 72 S HA 0.380 4.793 4.470 -0.095 0.000 0.300 72 S C -1.634 173.078 174.600 0.188 0.000 1.087 72 S CA -2.099 56.138 58.200 0.062 0.000 0.965 72 S CB 2.775 66.070 63.200 0.158 0.000 1.089 72 S HN -0.080 8.153 8.310 0.083 0.127 0.496 73 F N 1.989 121.830 119.950 -0.182 0.000 2.458 73 F HA 0.416 4.940 4.527 -0.005 0.000 0.336 73 F C -0.224 175.703 175.800 0.212 0.000 1.114 73 F CA -0.758 57.230 58.000 -0.021 0.000 0.987 73 F CB 3.192 42.097 39.000 -0.159 0.000 1.130 73 F HN 0.322 8.522 8.300 -0.167 0.000 0.458 74 S N 3.590 119.293 115.700 0.005 0.000 2.537 74 S HA 0.339 4.879 4.470 0.116 0.000 0.271 74 S C -1.002 173.537 174.600 -0.103 0.000 1.148 74 S CA -1.097 57.120 58.200 0.027 0.000 0.868 74 S CB 2.451 65.678 63.200 0.044 0.000 1.115 74 S HN 0.533 8.688 8.310 -0.259 0.000 0.461 75 L N 3.459 124.611 121.223 -0.118 0.000 2.610 75 L HA 0.052 4.330 4.340 -0.104 0.000 0.232 75 L C -0.767 176.021 176.870 -0.137 0.000 1.149 75 L CA 1.379 56.135 54.840 -0.140 0.000 0.872 75 L CB -0.064 41.863 42.059 -0.220 0.000 0.992 75 L HN 0.610 8.764 8.230 -0.126 0.000 0.447 76 Q N -2.430 117.296 119.800 -0.123 0.000 2.983 76 Q HA 0.304 4.580 4.340 -0.107 0.000 0.366 76 Q C -1.280 174.678 176.000 -0.070 0.000 0.772 76 Q CA -0.911 54.828 55.803 -0.106 0.000 0.857 76 Q CB 3.343 32.005 28.738 -0.126 0.000 1.286 76 Q HN -0.196 7.911 8.270 -0.109 0.098 0.489 77 S N -1.977 113.688 115.700 -0.058 0.000 2.666 77 S HA 0.082 4.537 4.470 -0.025 0.000 0.239 77 S C -0.932 173.654 174.600 -0.022 0.000 1.031 77 S CA -0.278 57.901 58.200 -0.034 0.000 1.015 77 S CB 0.799 63.978 63.200 -0.035 0.000 0.981 77 S HN 0.126 8.395 8.310 -0.068 0.000 0.547 78 D N 2.780 123.163 120.400 -0.029 0.000 2.274 78 D HA 0.387 5.021 4.640 -0.010 0.000 0.239 78 D C -1.266 175.031 176.300 -0.005 0.000 1.104 78 D CA -2.272 51.718 54.000 -0.016 0.000 0.840 78 D CB 1.225 42.011 40.800 -0.023 0.000 1.100 78 D HN -0.173 8.171 8.370 -0.045 0.000 0.477 79 P HA 0.081 4.519 4.420 0.031 0.000 0.238 79 P C -1.117 176.191 177.300 0.013 0.000 1.714 79 P CA -0.294 62.819 63.100 0.021 0.000 0.908 79 P CB -1.035 30.682 31.700 0.028 0.000 1.893 80 R N 1.126 121.628 120.500 0.003 0.000 2.391 80 R HA 0.063 4.407 4.340 0.007 0.000 0.249 80 R C -0.728 175.572 176.300 0.001 0.000 0.957 80 R CA 0.527 56.629 56.100 0.004 0.000 1.093 80 R CB -0.135 30.166 30.300 0.002 0.000 1.156 80 R HN -0.125 8.046 8.270 -0.004 0.097 0.526 81 S N -2.702 112.996 115.700 -0.003 0.000 2.472 81 S HA 0.162 4.624 4.470 -0.013 0.000 0.191 81 S C -0.286 174.294 174.600 -0.034 0.000 1.244 81 S CA -0.065 58.123 58.200 -0.019 0.000 1.227 81 S CB -0.081 63.100 63.200 -0.032 0.000 1.381 81 S HN -0.433 7.780 8.310 0.004 0.100 0.394 82 T N 3.755 118.302 114.554 -0.011 0.000 3.219 82 T HA 0.036 4.391 4.350 0.009 0.000 0.249 82 T C 0.728 175.413 174.700 -0.025 0.000 1.099 82 T CA -0.449 61.650 62.100 -0.002 0.000 0.988 82 T CB -0.160 68.721 68.868 0.021 0.000 0.999 82 T HN 0.306 8.545 8.240 -0.002 0.000 0.550 83 Q N -0.188 119.585 119.800 -0.045 0.000 2.082 83 Q HA -0.173 4.153 4.340 -0.023 0.000 0.211 83 Q C -0.679 175.286 176.000 -0.058 0.000 1.002 83 Q CA 2.637 58.413 55.803 -0.045 0.000 0.868 83 Q CB -1.411 27.296 28.738 -0.052 0.000 0.931 83 Q HN 0.065 8.203 8.270 -0.046 0.103 0.414 84 P HA 0.033 4.411 4.420 -0.071 0.000 0.312 84 P C -1.718 175.577 177.300 -0.007 0.000 1.307 84 P CA -0.459 62.574 63.100 -0.111 0.000 0.738 84 P CB 0.321 31.825 31.700 -0.328 0.000 1.422 85 V N -5.514 114.447 119.914 0.078 0.000 3.096 85 V HA 0.423 4.597 4.120 0.091 0.000 0.319 85 V C -1.914 174.335 176.094 0.259 0.000 1.082 85 V CA -4.365 58.014 62.300 0.133 0.000 1.022 85 V CB -0.475 31.413 31.823 0.109 0.000 1.103 85 V HN -0.285 7.960 8.190 0.092 0.000 0.455 86 P HA 0.102 4.669 4.420 0.245 0.000 0.276 86 P C -1.221 176.148 177.300 0.115 0.000 1.235 86 P CA 0.468 63.673 63.100 0.176 0.000 0.772 86 P CB 0.207 31.965 31.700 0.097 0.000 0.871 87 R N -2.051 118.462 120.500 0.020 0.000 3.872 87 R HA -0.434 3.924 4.340 -0.271 -0.180 0.341 87 R C -1.319 174.842 176.300 -0.231 0.000 1.172 87 R CA 0.754 56.754 56.100 -0.167 0.000 0.901 87 R CB -2.717 27.539 30.300 -0.073 0.000 1.422 87 R HN -0.013 8.289 8.270 0.054 0.000 0.523 88 F N -1.722 118.232 119.950 0.006 0.000 2.029 88 F HA -0.158 4.361 4.527 -0.012 0.000 0.247 88 F C -0.705 175.075 175.800 -0.034 0.000 1.087 88 F CA -0.180 57.817 58.000 -0.005 0.000 1.245 88 F CB -0.517 38.494 39.000 0.018 0.000 1.773 88 F HN -0.709 7.656 8.300 0.168 0.036 0.489 89 D N 0.589 121.204 120.400 0.359 0.000 2.346 89 D HA 0.007 4.602 4.640 -0.074 0.000 0.260 89 D C 0.170 176.449 176.300 -0.036 0.000 1.252 89 D CA 0.748 54.815 54.000 0.110 0.000 0.895 89 D CB -1.047 39.884 40.800 0.218 0.000 1.097 89 D HN 0.028 8.827 8.370 0.715 0.000 0.489 90 C N 5.102 124.129 119.300 -0.455 0.000 6.083 90 C HA -0.455 3.503 4.460 -0.837 0.000 0.278 90 C C 1.449 176.587 174.990 0.247 0.000 1.136 90 C CA 3.937 62.538 59.018 -0.695 0.000 1.900 90 C CB -0.097 26.763 27.740 -1.466 0.000 1.621 90 C HN 0.253 8.190 8.230 -0.488 0.000 0.309 91 V N 0.141 120.267 119.914 0.354 0.000 2.636 91 V HA -0.431 4.127 4.120 0.730 0.000 0.258 91 V C 1.748 178.043 176.094 0.335 0.000 1.092 91 V CA 3.343 65.951 62.300 0.514 0.000 1.110 91 V CB -0.253 31.740 31.823 0.284 0.000 0.685 91 V HN 0.289 8.487 8.190 0.015 0.000 0.481 92 L N -1.310 120.064 121.223 0.251 0.000 2.013 92 L HA -0.467 3.949 4.340 0.127 0.000 0.212 92 L C 1.761 178.775 176.870 0.240 0.000 1.073 92 L CA 4.069 59.028 54.840 0.198 0.000 0.753 92 L CB -0.681 41.483 42.059 0.175 0.000 0.890 92 L HN -0.300 7.994 8.230 0.187 0.048 0.432 93 K N -1.845 118.780 120.400 0.376 0.000 2.097 93 K HA -0.317 4.046 4.320 0.071 0.000 0.205 93 K C 2.212 178.951 176.600 0.232 0.000 1.050 93 K CA 3.092 59.499 56.287 0.200 0.000 0.938 93 K CB -0.040 32.486 32.500 0.044 0.000 0.718 93 K HN -0.685 7.947 8.250 0.637 0.000 0.442 94 L N -0.341 121.063 121.223 0.302 0.000 2.141 94 L HA -0.231 4.155 4.340 0.076 0.000 0.209 94 L C 1.752 178.731 176.870 0.182 0.000 1.094 94 L CA 2.699 57.654 54.840 0.191 0.000 0.763 94 L CB -0.115 42.114 42.059 0.283 0.000 0.908 94 L HN -0.858 7.537 8.230 0.428 0.091 0.437 95 V N -0.109 119.954 119.914 0.249 0.000 2.380 95 V HA -0.619 3.694 4.120 0.322 0.000 0.251 95 V C 0.471 176.690 176.094 0.208 0.000 1.063 95 V CA 4.748 67.181 62.300 0.222 0.000 1.055 95 V CB -0.187 31.708 31.823 0.121 0.000 0.657 95 V HN 0.771 8.898 8.190 0.262 0.221 0.455 96 H N -1.378 117.743 119.070 0.084 0.000 2.426 96 H HA -0.363 4.321 4.556 0.045 -0.100 0.298 96 H C 1.352 176.729 175.328 0.083 0.000 1.107 96 H CA 2.505 58.597 56.048 0.073 0.000 1.298 96 H CB 0.059 29.869 29.762 0.081 0.000 1.377 96 H HN -0.643 7.799 8.280 0.290 0.013 0.519 97 H N -2.375 116.667 119.070 -0.047 0.000 2.403 97 H HA -0.217 4.284 4.556 -0.091 0.000 0.298 97 H C 0.939 176.024 175.328 -0.405 0.000 1.059 97 H CA 2.928 58.891 56.048 -0.141 0.000 1.363 97 H CB 0.557 30.263 29.762 -0.092 0.000 1.410 97 H HN -0.358 7.925 8.280 0.233 0.137 0.528 98 Y N -4.640 115.538 120.300 -0.202 0.000 2.457 98 Y HA -0.117 3.877 4.550 -0.928 0.000 0.292 98 Y C -0.517 175.267 175.900 -0.193 0.000 1.125 98 Y CA 1.779 59.627 58.100 -0.420 0.000 1.254 98 Y CB 0.699 39.056 38.460 -0.171 0.000 1.012 98 Y HN -0.725 7.422 8.280 -0.064 0.094 0.555 99 M N -5.618 114.028 119.600 0.078 0.000 3.419 99 M HA 0.326 4.890 4.480 0.139 0.000 0.287 99 M C -3.079 173.302 176.300 0.134 0.000 1.333 99 M CA -1.819 53.544 55.300 0.106 0.000 0.843 99 M CB 3.661 36.297 32.600 0.060 0.000 1.686 99 M HN -0.037 8.073 8.290 0.088 0.232 0.491 100 P HA 0.311 4.867 4.420 0.226 0.000 0.277 100 P C -1.813 175.556 177.300 0.114 0.000 1.276 100 P CA -1.456 61.736 63.100 0.153 0.000 0.788 100 P CB -1.231 30.525 31.700 0.093 0.000 1.114 101 P HA 0.134 4.455 4.420 -0.165 0.000 0.274 101 P C -1.268 176.005 177.300 -0.045 0.000 1.246 101 P CA -1.499 61.538 63.100 -0.105 0.000 0.795 101 P CB -1.200 30.383 31.700 -0.195 0.000 1.006 102 P HA -0.063 4.344 4.420 -0.023 0.000 0.323 102 P C -0.232 177.061 177.300 -0.012 0.000 1.319 102 P CA -0.028 63.055 63.100 -0.029 0.000 0.741 102 P CB 0.519 32.201 31.700 -0.030 0.000 1.545 103 G N -1.285 107.515 108.800 -0.000 0.000 2.846 103 G HA2 -0.170 3.804 3.960 0.023 0.000 0.254 103 G HA3 -0.170 3.809 3.960 0.031 0.000 0.254 103 G C -0.225 174.696 174.900 0.036 0.000 1.017 103 G CA -0.407 44.708 45.100 0.024 0.000 1.188 103 G HN -0.125 8.162 8.290 -0.005 0.000 0.518 104 T N 0.658 115.231 114.554 0.031 0.000 2.848 104 T HA -0.025 4.342 4.350 0.028 0.000 0.340 104 T C -0.125 174.612 174.700 0.062 0.000 1.091 104 T CA -0.813 61.309 62.100 0.036 0.000 1.123 104 T CB -0.150 68.734 68.868 0.027 0.000 1.042 104 T HN -0.277 7.975 8.240 0.019 0.000 0.544 105 P HA 0.005 4.463 4.420 0.063 0.000 0.233 105 P C -0.848 176.509 177.300 0.094 0.000 1.167 105 P CA 0.469 63.607 63.100 0.063 0.000 0.770 105 P CB 0.427 32.152 31.700 0.042 0.000 0.837 106 S N -0.990 114.765 115.700 0.091 0.000 2.603 106 S HA 0.190 4.723 4.470 0.105 0.000 0.268 106 S C -1.297 173.423 174.600 0.200 0.000 1.317 106 S CA -0.432 57.832 58.200 0.107 0.000 1.012 106 S CB 1.168 64.399 63.200 0.052 0.000 0.926 106 S HN -0.324 7.971 8.310 0.068 0.056 0.539 107 F N 5.005 124.954 119.950 -0.002 0.000 3.483 107 F HA 0.272 4.797 4.527 -0.004 0.000 0.393 107 F C -1.061 174.737 175.800 -0.003 0.000 1.240 107 F CA 1.001 58.999 58.000 -0.003 0.000 1.320 107 F CB 1.024 40.022 39.000 -0.003 0.000 1.965 107 F HN -0.064 8.348 8.300 0.187 0.000 0.715 108 S N 3.614 119.217 115.700 -0.162 0.000 4.158 108 S HA -0.464 3.937 4.470 -0.114 0.000 0.535 108 S C -0.406 174.209 174.600 0.025 0.000 1.843 108 S CA 2.583 60.736 58.200 -0.077 0.000 4.225 108 S CB -0.142 63.027 63.200 -0.051 0.000 0.460 108 S HN 0.521 8.674 8.310 -0.263 0.000 0.454 109 L N -2.525 118.754 121.223 0.093 0.000 1.231 109 L HA 0.173 4.553 4.340 0.066 0.000 0.068 109 L C -2.587 174.333 176.870 0.083 0.000 1.471 109 L CA 0.761 55.644 54.840 0.072 0.000 1.150 109 L CB -0.154 41.928 42.059 0.038 0.000 2.354 109 L HN -0.066 8.247 8.230 0.164 0.015 0.450 110 P HA 0.351 4.800 4.420 0.048 0.000 0.275 110 P C -2.422 174.925 177.300 0.079 0.000 1.227 110 P CA -1.666 61.475 63.100 0.069 0.000 0.781 110 P CB -0.792 30.945 31.700 0.061 0.000 0.906 111 P HA 0.147 4.565 4.420 -0.004 0.000 0.268 111 P C -0.595 176.697 177.300 -0.013 0.000 1.485 111 P CA -0.555 62.548 63.100 0.004 0.000 1.102 111 P CB -0.176 31.521 31.700 -0.005 0.000 1.501 112 T N 2.762 117.297 114.554 -0.032 0.000 2.721 112 T HA -0.326 4.032 4.350 0.013 0.000 0.268 112 T C -0.277 174.390 174.700 -0.054 0.000 1.038 112 T CA 2.798 64.875 62.100 -0.038 0.000 1.145 112 T CB 0.287 69.084 68.868 -0.119 0.000 0.858 112 T HN -0.133 8.084 8.240 -0.038 0.000 0.459 113 E N -0.817 119.336 120.200 -0.079 0.000 2.316 113 E HA 0.278 4.602 4.350 -0.043 0.000 0.254 113 E C -2.406 174.165 176.600 -0.049 0.000 0.902 113 E CA -2.135 54.229 56.400 -0.061 0.000 0.801 113 E CB 1.641 31.293 29.700 -0.080 0.000 1.270 113 E HN -0.462 7.815 8.360 -0.106 0.019 0.414 114 P HA 0.185 4.591 4.420 -0.023 0.000 0.274 114 P C -1.574 175.712 177.300 -0.023 0.000 1.231 114 P CA -0.664 62.423 63.100 -0.023 0.000 0.790 114 P CB 1.278 32.969 31.700 -0.014 0.000 0.951 115 S N -0.123 115.566 115.700 -0.019 0.000 2.668 115 S HA 0.129 4.589 4.470 -0.018 0.000 0.244 115 S C -0.009 174.584 174.600 -0.012 0.000 1.140 115 S CA -1.059 57.130 58.200 -0.018 0.000 1.134 115 S CB 0.111 63.299 63.200 -0.020 0.000 0.954 115 S HN -0.072 8.228 8.310 -0.017 0.000 0.490 116 S N 1.148 116.842 115.700 -0.010 0.000 2.329 116 S HA -0.059 4.407 4.470 -0.006 0.000 0.234 116 S C -0.221 174.375 174.600 -0.007 0.000 1.288 116 S CA -0.050 58.146 58.200 -0.007 0.000 0.988 116 S CB 0.483 63.679 63.200 -0.006 0.000 0.924 116 S HN -0.463 7.841 8.310 -0.011 0.000 0.479 117 E N 2.249 122.446 120.200 -0.005 0.000 2.406 117 E HA -0.120 4.228 4.350 -0.005 0.000 0.247 117 E C -1.255 175.342 176.600 -0.006 0.000 1.160 117 E CA 1.043 57.440 56.400 -0.005 0.000 0.950 117 E CB -1.069 28.629 29.700 -0.004 0.000 0.993 117 E HN 0.060 8.417 8.360 -0.005 0.000 0.472 118 V N 0.570 120.480 119.914 -0.006 0.000 2.791 118 V HA 0.507 4.623 4.120 -0.006 0.000 0.258 118 V C -2.492 173.598 176.094 -0.007 0.000 0.875 118 V CA -3.565 58.731 62.300 -0.007 0.000 0.922 118 V CB -0.016 31.801 31.823 -0.009 0.000 1.034 118 V HN -0.121 8.065 8.190 -0.006 0.000 0.492 119 P HA 0.172 4.588 4.420 -0.005 0.000 0.274 119 P C -1.008 176.289 177.300 -0.005 0.000 1.256 119 P CA -0.460 62.637 63.100 -0.005 0.000 0.795 119 P CB 1.035 32.732 31.700 -0.004 0.000 1.038 120 E N -2.021 118.176 120.200 -0.005 0.000 2.393 120 E HA -0.250 4.096 4.350 -0.005 0.000 0.169 120 E C -1.527 175.070 176.600 -0.006 0.000 1.591 120 E CA 0.928 57.325 56.400 -0.005 0.000 0.661 120 E CB -0.629 29.068 29.700 -0.005 0.000 1.097 120 E HN 0.030 8.387 8.360 -0.005 0.000 0.356 121 Q N 0.248 120.044 119.800 -0.007 0.000 2.295 121 Q HA 0.234 4.570 4.340 -0.008 0.000 0.268 121 Q C -2.452 173.543 176.000 -0.008 0.000 1.010 121 Q CA -2.001 53.797 55.803 -0.008 0.000 0.856 121 Q CB 1.920 30.653 28.738 -0.009 0.000 1.349 121 Q HN -0.195 8.071 8.270 -0.007 0.000 0.412 122 P HA 0.264 4.680 4.420 -0.007 0.000 0.275 122 P C -1.493 175.801 177.300 -0.010 0.000 1.276 122 P CA -1.325 61.770 63.100 -0.008 0.000 0.782 122 P CB -0.436 31.260 31.700 -0.008 0.000 0.851 123 P HA 0.005 4.417 4.420 -0.015 0.000 0.235 123 P C -1.596 175.697 177.300 -0.011 0.000 1.765 123 P CA -0.378 62.715 63.100 -0.012 0.000 1.034 123 P CB -1.624 30.071 31.700 -0.009 0.000 1.984 124 A N 1.834 124.646 122.820 -0.013 0.000 2.536 124 A HA 0.361 4.675 4.320 -0.009 0.000 0.329 124 A C -0.392 177.181 177.584 -0.018 0.000 1.321 124 A CA -0.432 51.597 52.037 -0.012 0.000 0.804 124 A CB 0.436 19.431 19.000 -0.009 0.000 1.126 124 A HN -0.006 8.080 8.150 -0.014 0.055 0.480 125 Q N 3.735 123.522 119.800 -0.023 0.000 2.050 125 Q HA -0.066 4.251 4.340 -0.038 0.000 0.200 125 Q C 1.325 177.308 176.000 -0.029 0.000 0.988 125 Q CA 0.709 56.491 55.803 -0.035 0.000 0.845 125 Q CB 0.530 29.241 28.738 -0.047 0.000 0.917 125 Q HN 0.433 8.691 8.270 -0.020 0.000 0.481 126 A N 0.586 123.391 122.820 -0.025 0.000 3.063 126 A HA 0.082 4.391 4.320 -0.019 0.000 0.263 126 A C -1.069 176.511 177.584 -0.006 0.000 1.736 126 A CA 0.294 52.321 52.037 -0.017 0.000 1.408 126 A CB -1.306 17.684 19.000 -0.016 0.000 1.108 126 A HN 0.049 8.183 8.150 -0.026 0.000 0.621 127 L N 0.906 122.126 121.223 -0.006 0.000 2.625 127 L HA 0.488 4.831 4.340 0.005 0.000 0.295 127 L C -1.883 174.986 176.870 -0.001 0.000 1.368 127 L CA -0.999 53.842 54.840 0.001 0.000 0.685 127 L CB 2.364 44.424 42.059 0.002 0.000 1.012 127 L HN -0.470 7.703 8.230 -0.010 0.051 0.523 128 P HA 0.193 4.611 4.420 -0.003 0.000 0.232 128 P C -0.226 177.075 177.300 0.001 0.000 1.738 128 P CA -0.362 62.737 63.100 -0.001 0.000 0.948 128 P CB -2.006 29.693 31.700 -0.002 0.000 1.943 129 G N -0.548 108.254 108.800 0.002 0.000 2.314 129 G HA2 -0.333 3.629 3.960 0.005 0.000 0.292 129 G HA3 -0.333 3.628 3.960 0.003 0.000 0.292 129 G C -1.078 173.825 174.900 0.006 0.000 1.059 129 G CA 0.434 45.537 45.100 0.004 0.000 0.982 129 G HN -0.107 8.108 8.290 0.002 0.076 0.505 130 S N -0.467 115.238 115.700 0.008 0.000 2.680 130 S HA 0.109 4.585 4.470 0.009 0.000 0.262 130 S C -1.702 172.909 174.600 0.019 0.000 1.138 130 S CA 0.028 58.234 58.200 0.010 0.000 1.072 130 S CB 1.550 64.753 63.200 0.004 0.000 1.097 130 S HN -0.452 7.863 8.310 0.008 0.000 0.468 131 T N 5.237 119.807 114.554 0.026 0.000 3.578 131 T HA 0.403 4.788 4.350 0.059 0.000 0.329 131 T C -2.265 172.465 174.700 0.049 0.000 0.913 131 T CA -1.866 60.260 62.100 0.044 0.000 1.029 131 T CB 0.764 69.654 68.868 0.037 0.000 1.045 131 T HN 0.074 8.327 8.240 0.021 0.000 0.460 132 P HA 0.092 4.536 4.420 0.041 0.000 0.242 132 P C -0.896 176.442 177.300 0.064 0.000 1.197 132 P CA 0.044 63.181 63.100 0.063 0.000 0.765 132 P CB 0.405 32.153 31.700 0.081 0.000 0.936 133 K N -1.650 118.788 120.400 0.063 0.000 7.188 133 K HA -0.370 3.968 4.320 0.030 0.000 0.734 133 K C -1.318 175.292 176.600 0.017 0.000 2.514 133 K CA 1.073 57.383 56.287 0.038 0.000 1.818 133 K CB -0.688 31.836 32.500 0.040 0.000 2.025 133 K HN -0.527 7.676 8.250 0.073 0.091 0.292 134 R N 2.452 122.914 120.500 -0.063 0.000 2.867 134 R HA 0.244 4.557 4.340 -0.046 0.000 0.268 134 R C -2.121 174.052 176.300 -0.212 0.000 1.014 134 R CA -1.626 54.355 56.100 -0.198 0.000 0.946 134 R CB 2.189 32.128 30.300 -0.602 0.000 1.208 134 R HN 0.039 8.279 8.270 -0.050 0.000 0.477 135 A N -0.655 121.922 122.820 -0.406 0.000 2.606 135 A HA -0.044 4.187 4.320 -0.148 0.000 0.303 135 A C -2.449 174.980 177.584 -0.259 0.000 0.981 135 A CA 0.212 52.122 52.037 -0.212 0.000 0.742 135 A CB 1.917 20.904 19.000 -0.021 0.000 1.229 135 A HN -0.272 7.369 8.150 -0.848 0.000 0.401 136 Y N 3.331 123.483 120.300 -0.247 0.000 2.331 136 Y HA 0.277 4.689 4.550 -0.231 0.000 0.334 136 Y C -2.084 173.823 175.900 0.012 0.000 0.960 136 Y CA -0.318 57.669 58.100 -0.188 0.000 1.130 136 Y CB 2.845 41.169 38.460 -0.227 0.000 1.164 136 Y HN 0.050 8.356 8.280 0.044 0.000 0.458 137 Y N -0.264 119.926 120.300 -0.183 0.000 2.670 137 Y HA 0.503 5.015 4.550 -0.063 0.000 0.334 137 Y C -2.960 172.898 175.900 -0.070 0.000 1.185 137 Y CA -2.294 55.737 58.100 -0.114 0.000 1.053 137 Y CB 2.544 40.907 38.460 -0.162 0.000 1.298 137 Y HN -0.151 7.769 8.280 -0.599 0.000 0.459 138 I N -0.092 120.585 120.570 0.178 0.000 2.437 138 I HA 0.215 4.461 4.170 0.127 0.000 0.298 138 I C -1.387 174.868 176.117 0.229 0.000 0.984 138 I CA -1.288 60.107 61.300 0.158 0.000 1.214 138 I CB 3.027 41.096 38.000 0.114 0.000 1.365 138 I HN -0.093 8.265 8.210 0.247 0.000 0.469 139 Y N 4.599 124.922 120.300 0.039 0.000 2.313 139 Y HA 0.073 4.868 4.550 0.233 -0.105 0.332 139 Y C 1.094 177.030 175.900 0.060 0.000 1.071 139 Y CA -0.289 57.873 58.100 0.103 0.000 1.169 139 Y CB 0.542 39.016 38.460 0.024 0.000 1.192 139 Y HN 0.303 8.899 8.280 0.527 0.000 0.487 140 S N 5.841 121.624 115.700 0.138 0.000 3.456 140 S HA -0.024 4.494 4.470 0.079 0.000 0.229 140 S C 0.951 175.604 174.600 0.088 0.000 1.416 140 S CA -0.880 57.371 58.200 0.085 0.000 1.197 140 S CB -1.253 61.969 63.200 0.037 0.000 1.201 140 S HN 1.163 9.391 8.310 0.086 0.133 0.479 141 G N 1.385 110.253 108.800 0.113 0.000 2.380 141 G HA2 -0.314 3.695 3.960 0.081 0.000 0.298 141 G HA3 -0.314 3.680 3.960 0.056 0.000 0.298 141 G C -0.383 174.562 174.900 0.075 0.000 0.989 141 G CA 0.818 45.966 45.100 0.081 0.000 0.836 141 G HN 0.041 8.332 8.290 0.147 0.088 0.511 142 G N -4.523 104.337 108.800 0.100 0.000 3.724 142 G HA2 -0.146 3.861 3.960 0.079 0.000 0.212 142 G HA3 -0.146 3.843 3.960 0.050 0.000 0.212 142 G C -1.604 173.335 174.900 0.065 0.000 0.928 142 G CA -0.170 44.975 45.100 0.074 0.000 0.879 142 G HN -0.121 8.208 8.290 0.137 0.044 0.424 143 E N 2.536 122.766 120.200 0.049 0.000 2.165 143 E HA 0.293 4.635 4.350 -0.014 0.000 0.266 143 E C -1.075 175.490 176.600 -0.057 0.000 0.889 143 E CA -1.516 54.880 56.400 -0.007 0.000 0.756 143 E CB 1.700 31.388 29.700 -0.021 0.000 1.131 143 E HN -0.550 7.719 8.360 0.060 0.128 0.411 144 K N 4.130 124.438 120.400 -0.152 0.000 2.292 144 K HA 0.015 4.068 4.320 -0.446 0.000 0.290 144 K C -1.043 175.234 176.600 -0.539 0.000 1.083 144 K CA -0.069 55.978 56.287 -0.400 0.000 0.918 144 K CB -0.411 31.830 32.500 -0.432 0.000 1.089 144 K HN 0.558 8.740 8.250 -0.114 0.000 0.473 145 I N 7.329 127.687 120.570 -0.353 0.000 2.291 145 I HA 0.204 4.185 4.170 -0.314 0.000 0.292 145 I C -2.110 173.749 176.117 -0.430 0.000 1.064 145 I CA -3.188 57.932 61.300 -0.300 0.000 1.269 145 I CB 0.440 38.389 38.000 -0.085 0.000 1.418 145 I HN 0.103 8.223 8.210 -0.151 0.000 0.485 146 P HA 0.083 4.035 4.420 -0.779 0.000 0.276 146 P C -1.648 175.575 177.300 -0.127 0.000 1.243 146 P CA -0.771 61.989 63.100 -0.568 0.000 0.768 146 P CB 0.321 31.702 31.700 -0.531 0.000 0.856 147 L N 4.395 125.649 121.223 0.051 0.000 2.386 147 L HA 0.263 4.611 4.340 0.014 0.000 0.271 147 L C -1.118 175.782 176.870 0.050 0.000 0.993 147 L CA -0.795 54.074 54.840 0.049 0.000 0.819 147 L CB 3.649 45.756 42.059 0.080 0.000 1.294 147 L HN -0.538 7.816 8.230 0.206 0.000 0.414 148 V N 3.399 123.333 119.914 0.034 0.000 2.364 148 V HA 0.171 4.306 4.120 0.025 0.000 0.272 148 V C -1.150 174.979 176.094 0.059 0.000 1.036 148 V CA -0.013 62.308 62.300 0.036 0.000 0.880 148 V CB 0.543 32.385 31.823 0.032 0.000 0.991 148 V HN 0.149 8.358 8.190 0.032 0.000 0.460 149 L N 5.674 126.908 121.223 0.020 0.000 2.365 149 L HA 0.505 5.005 4.340 0.267 0.000 0.273 149 L C -1.106 175.887 176.870 0.204 0.000 1.000 149 L CA -0.265 54.602 54.840 0.045 0.000 0.819 149 L CB 2.950 44.653 42.059 -0.595 0.000 1.284 149 L HN 0.002 8.230 8.230 -0.003 0.000 0.418 150 S N 2.009 117.981 115.700 0.453 0.000 2.552 150 S HA 0.060 4.679 4.470 0.249 0.000 0.183 150 S C -1.233 173.494 174.600 0.211 0.000 0.841 150 S CA 0.587 58.952 58.200 0.274 0.000 1.048 150 S CB 0.077 63.367 63.200 0.149 0.000 1.714 150 S HN 0.252 8.950 8.310 0.647 0.000 0.488 151 R N 1.551 122.167 120.500 0.193 0.000 2.476 151 R HA 0.509 4.844 4.340 -0.009 0.000 0.305 151 R C -2.641 173.609 176.300 -0.082 0.000 0.965 151 R CA -3.123 52.938 56.100 -0.066 0.000 0.867 151 R CB 2.857 32.984 30.300 -0.288 0.000 1.176 151 R HN 0.031 8.574 8.270 0.455 0.000 0.447 152 P HA 0.172 4.666 4.420 0.122 0.000 0.278 152 P C -1.216 176.149 177.300 0.107 0.000 1.238 152 P CA -0.956 62.191 63.100 0.077 0.000 0.794 152 P CB 0.805 32.537 31.700 0.053 0.000 0.955 153 L N 0.569 121.960 121.223 0.279 0.000 2.305 153 L HA 0.072 4.437 4.340 0.041 0.000 0.281 153 L C 0.005 177.037 176.870 0.271 0.000 1.085 153 L CA 0.232 55.186 54.840 0.189 0.000 0.813 153 L CB 1.043 43.190 42.059 0.146 0.000 1.157 153 L HN -0.022 8.551 8.230 0.572 0.000 0.436 154 S N 5.873 121.697 115.700 0.206 0.000 2.252 154 S HA 0.162 4.753 4.470 0.202 0.000 0.180 154 S C -0.781 173.975 174.600 0.261 0.000 1.534 154 S CA -1.782 56.538 58.200 0.200 0.000 1.141 154 S CB -0.730 62.535 63.200 0.110 0.000 1.122 154 S HN 0.282 8.671 8.310 0.133 0.000 0.475 155 S N 3.721 119.670 115.700 0.415 0.000 2.924 155 S HA -0.481 4.110 4.470 0.202 0.000 0.634 155 S C -0.864 174.055 174.600 0.531 0.000 3.063 155 S CA 1.699 60.132 58.200 0.388 0.000 3.276 155 S CB -0.471 62.770 63.200 0.069 0.000 0.332 155 S HN 0.173 8.756 8.310 0.456 0.000 1.789 156 N N 0.000 118.948 118.700 0.413 0.000 1.763 156 N HA 0.000 4.873 4.740 0.222 0.000 0.220 156 N CA 0.000 53.209 53.050 0.265 0.000 0.885 156 N CB 0.000 38.569 38.487 0.137 0.000 1.341 156 N HN 0.000 8.547 8.380 0.278 0.000 0.667