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 1e88_10_A DATA FIRST_RESID 1 DATA SEQUENCE YGHcVTDSGV VYSVGMQWLK TQGNKQMLcT cLGNGVScQE TAVTQTYGGN DATA SEQUENCE SNGEPcVLPF TYNGRTFYSc TTEGRQDGHL WcSTTSNYEQ DQKYSFcTDH DATA SEQUENCE TVLVQTRGGN SNGALcHFPF LYNNHNYTDc TSEGRRDNMK WcGTTQNYDA DATA SEQUENCE DQKFGFcPMA 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 Y HA 0.000 4.571 4.550 0.036 0.000 0.201 1 Y C 0.000 175.927 175.900 0.044 0.000 1.272 1 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 1 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 2 G N -2.117 106.751 108.800 0.114 0.000 3.265 2 G HA2 0.099 4.139 3.960 0.133 0.000 0.171 2 G HA3 0.099 4.189 3.960 -0.023 -0.143 0.171 2 G C -1.765 173.185 174.900 0.083 0.000 1.110 2 G CA -1.048 44.094 45.100 0.071 0.000 0.855 2 G HN -0.696 7.689 8.290 0.157 0.000 0.658 3 H N 1.555 120.650 119.070 0.041 0.000 3.163 3 H HA -0.224 4.354 4.556 0.037 0.000 0.321 3 H C 0.002 175.349 175.328 0.033 0.000 1.006 3 H CA 1.834 57.900 56.048 0.030 0.000 1.344 3 H CB 0.195 29.961 29.762 0.008 0.000 1.272 3 H HN -0.041 8.368 8.280 0.215 0.000 0.594 4 c N 5.182 123.877 118.600 0.159 0.000 2.341 4 c HA 0.232 4.878 4.570 0.126 0.000 0.338 4 c C -1.718 172.442 174.090 0.117 0.000 1.257 4 c CA -1.500 54.913 56.329 0.140 0.000 1.883 4 c CB 0.348 42.957 42.510 0.165 0.000 2.334 4 c HN 0.542 8.818 8.230 0.076 0.000 0.524 5 V N 2.241 122.200 119.914 0.076 0.000 2.656 5 V HA 0.757 5.007 4.120 -0.046 -0.157 0.307 5 V C 0.039 176.155 176.094 0.038 0.000 1.051 5 V CA -2.551 59.756 62.300 0.011 0.000 0.893 5 V CB 3.075 34.888 31.823 -0.017 0.000 0.999 5 V HN 0.199 8.441 8.190 0.087 0.000 0.426 6 T N 1.847 116.413 114.554 0.020 0.000 2.909 6 T HA 0.295 4.701 4.350 0.093 0.000 0.286 6 T C 1.292 176.008 174.700 0.027 0.000 1.002 6 T CA -2.013 60.125 62.100 0.063 0.000 1.074 6 T CB 1.847 70.782 68.868 0.113 0.000 0.984 6 T HN 0.884 8.955 8.240 -0.047 0.141 0.495 7 D N 3.438 123.863 120.400 0.041 0.000 2.280 7 D HA -0.328 4.322 4.640 0.016 0.000 0.206 7 D C -0.025 176.282 176.300 0.012 0.000 0.988 7 D CA 3.094 57.109 54.000 0.025 0.000 0.886 7 D CB -0.908 39.911 40.800 0.032 0.000 0.914 7 D HN 0.644 9.050 8.370 0.060 0.000 0.473 8 S N -0.836 114.873 115.700 0.016 0.000 2.607 8 S HA -0.003 4.470 4.470 0.005 0.000 0.224 8 S C 0.547 175.131 174.600 -0.027 0.000 0.969 8 S CA 0.183 58.385 58.200 0.004 0.000 0.927 8 S CB 0.027 63.241 63.200 0.023 0.000 0.772 8 S HN -0.605 7.661 8.310 0.033 0.064 0.533 9 G N 0.399 109.172 108.800 -0.044 0.000 2.165 9 G HA2 -0.356 3.563 3.960 -0.070 0.000 0.226 9 G HA3 -0.356 3.561 3.960 -0.072 0.000 0.226 9 G C -1.431 173.382 174.900 -0.145 0.000 1.035 9 G CA 0.168 45.221 45.100 -0.078 0.000 0.744 9 G HN 0.334 8.393 8.290 -0.029 0.214 0.501 10 V N 0.198 120.002 119.914 -0.183 0.000 2.326 10 V HA 0.299 4.160 4.120 -0.432 0.000 0.281 10 V C -1.325 174.476 176.094 -0.488 0.000 1.015 10 V CA -1.462 60.593 62.300 -0.410 0.000 0.823 10 V CB 0.653 32.208 31.823 -0.446 0.000 1.009 10 V HN -0.628 7.494 8.190 -0.114 0.000 0.436 11 V N 9.027 128.656 119.914 -0.474 0.000 2.304 11 V HA 0.472 4.622 4.120 -0.153 -0.122 0.262 11 V C -1.388 174.553 176.094 -0.255 0.000 1.061 11 V CA -1.700 60.429 62.300 -0.286 0.000 0.872 11 V CB 0.223 31.891 31.823 -0.258 0.000 1.077 11 V HN 0.409 8.327 8.190 -0.454 0.000 0.480 12 Y N 8.756 128.999 120.300 -0.096 0.000 2.313 12 Y HA 0.222 4.699 4.550 -0.122 0.000 0.332 12 Y C -0.062 175.700 175.900 -0.231 0.000 1.071 12 Y CA -0.398 57.571 58.100 -0.218 0.000 1.169 12 Y CB 1.424 39.378 38.460 -0.842 0.000 1.192 12 Y HN 0.845 9.052 8.280 -0.122 0.000 0.487 13 S N 0.377 115.911 115.700 -0.276 0.000 2.634 13 S HA -0.145 2.756 4.470 -2.615 0.000 0.261 13 S C -0.487 173.914 174.600 -0.330 0.000 1.271 13 S CA -0.088 57.482 58.200 -1.051 0.000 0.985 13 S CB 1.223 64.163 63.200 -0.434 0.000 0.968 13 S HN 0.332 8.702 8.310 0.100 0.000 0.568 14 V N -3.911 115.843 119.914 -0.266 0.000 3.751 14 V HA -0.088 4.088 4.120 -0.017 -0.066 0.279 14 V C 1.386 177.480 176.094 0.001 0.000 1.010 14 V CA -0.850 61.407 62.300 -0.072 0.000 1.015 14 V CB 0.510 32.292 31.823 -0.067 0.000 1.240 14 V HN -0.212 7.760 8.190 -0.364 0.000 0.438 15 G N -1.833 106.979 108.800 0.020 0.000 2.449 15 G HA2 -0.409 3.574 3.960 0.039 0.000 0.304 15 G HA3 -0.409 3.565 3.960 0.023 0.000 0.304 15 G C -1.885 173.057 174.900 0.070 0.000 0.962 15 G CA 1.062 46.184 45.100 0.037 0.000 0.943 15 G HN 0.001 8.295 8.290 0.007 0.000 0.514 16 M N -5.249 114.410 119.600 0.099 0.000 2.378 16 M HA 0.474 5.030 4.480 0.128 0.000 0.289 16 M C -2.472 173.950 176.300 0.203 0.000 1.136 16 M CA -1.119 54.271 55.300 0.151 0.000 0.917 16 M CB 3.298 36.000 32.600 0.170 0.000 1.669 16 M HN -0.832 7.502 8.290 0.105 0.019 0.461 17 Q N 3.111 122.996 119.800 0.141 0.000 2.195 17 Q HA 0.662 5.080 4.340 -0.068 -0.119 0.250 17 Q C -0.703 175.421 176.000 0.207 0.000 0.988 17 Q CA -0.901 54.931 55.803 0.048 0.000 0.911 17 Q CB 2.783 31.478 28.738 -0.071 0.000 1.258 17 Q HN 0.334 8.676 8.270 0.120 0.000 0.475 18 W N -4.910 116.292 121.300 -0.164 0.000 3.524 18 W HA 0.248 4.912 4.660 -0.121 -0.077 0.287 18 W C -3.084 173.332 176.519 -0.172 0.000 1.247 18 W CA -0.696 56.525 57.345 -0.206 0.000 1.197 18 W CB 0.781 29.963 29.460 -0.463 0.000 1.323 18 W HN 0.939 8.784 8.180 -0.398 0.097 0.567 19 L N 2.856 124.098 121.223 0.032 0.000 2.395 19 L HA -0.022 4.323 4.340 -0.159 -0.101 0.269 19 L C -0.325 176.592 176.870 0.078 0.000 1.133 19 L CA 0.170 54.992 54.840 -0.030 0.000 0.812 19 L CB 0.852 42.928 42.059 0.029 0.000 1.125 19 L HN 0.289 8.607 8.230 0.148 0.000 0.452 20 K N -0.209 120.185 120.400 -0.010 0.000 2.572 20 K HA 0.300 4.701 4.320 0.136 0.000 0.263 20 K C -1.564 175.050 176.600 0.025 0.000 0.932 20 K CA -1.924 54.411 56.287 0.079 0.000 0.838 20 K CB 4.392 37.001 32.500 0.181 0.000 1.366 20 K HN 1.041 9.110 8.250 -0.082 0.132 0.425 21 T N 1.203 115.788 114.554 0.051 0.000 2.919 21 T HA 0.103 4.653 4.350 0.014 -0.192 0.302 21 T C 0.349 175.064 174.700 0.024 0.000 1.031 21 T CA 0.540 62.658 62.100 0.030 0.000 1.127 21 T CB 0.463 69.353 68.868 0.037 0.000 0.952 21 T HN 0.243 8.530 8.240 0.079 0.000 0.540 22 Q N 5.223 125.028 119.800 0.008 0.000 2.318 22 Q HA 0.190 4.539 4.340 0.015 0.000 0.371 22 Q C -1.204 174.800 176.000 0.007 0.000 0.896 22 Q CA -0.528 55.278 55.803 0.005 0.000 1.134 22 Q CB 0.814 29.543 28.738 -0.015 0.000 1.329 22 Q HN 0.352 8.624 8.270 0.003 0.000 0.413 23 G N 0.853 109.661 108.800 0.014 0.000 2.169 23 G HA2 -0.196 3.769 3.960 0.008 0.000 0.173 23 G HA3 -0.196 3.772 3.960 0.014 0.000 0.173 23 G C -1.080 173.828 174.900 0.014 0.000 2.429 23 G CA -0.044 45.063 45.100 0.012 0.000 1.467 23 G HN 0.079 8.380 8.290 0.019 0.000 0.454 24 N N 0.844 119.551 118.700 0.011 0.000 2.240 24 N HA 0.105 4.854 4.740 0.015 0.000 0.240 24 N C -1.607 173.910 175.510 0.012 0.000 1.277 24 N CA 0.061 53.118 53.050 0.012 0.000 0.873 24 N CB 0.936 39.429 38.487 0.011 0.000 1.222 24 N HN 0.381 8.766 8.380 0.008 0.000 0.507 25 K N -1.383 119.023 120.400 0.010 0.000 2.556 25 K HA 0.171 4.499 4.320 0.013 0.000 0.274 25 K C -2.296 174.308 176.600 0.007 0.000 0.966 25 K CA -0.972 55.321 56.287 0.009 0.000 0.865 25 K CB 1.821 34.324 32.500 0.005 0.000 1.444 25 K HN -0.544 7.712 8.250 0.010 0.000 0.433 26 Q N 0.439 120.244 119.800 0.008 0.000 2.332 26 Q HA 0.175 4.521 4.340 0.011 0.000 0.263 26 Q C -1.106 174.884 176.000 -0.016 0.000 0.979 26 Q CA 0.804 56.610 55.803 0.005 0.000 0.885 26 Q CB 0.905 29.650 28.738 0.013 0.000 1.218 26 Q HN 0.300 8.577 8.270 0.011 0.000 0.405 27 M N 1.583 121.161 119.600 -0.036 0.000 2.501 27 M HA 0.186 4.630 4.480 -0.061 0.000 0.293 27 M C -1.403 174.818 176.300 -0.132 0.000 1.192 27 M CA -0.946 54.310 55.300 -0.072 0.000 0.886 27 M CB 4.898 37.455 32.600 -0.071 0.000 1.710 27 M HN 0.964 9.068 8.290 -0.028 0.169 0.457 28 L N 1.385 122.514 121.223 -0.157 0.000 2.461 28 L HA -0.121 4.074 4.340 -0.242 0.000 0.272 28 L C -1.038 175.587 176.870 -0.409 0.000 1.197 28 L CA 0.958 55.652 54.840 -0.244 0.000 0.836 28 L CB 0.502 42.450 42.059 -0.184 0.000 1.105 28 L HN -0.099 8.059 8.230 -0.121 0.000 0.477 29 c N 0.890 119.062 118.600 -0.712 0.000 3.241 29 c HA 0.865 5.091 4.570 -0.737 -0.098 0.312 29 c C -1.348 171.923 174.090 -1.366 0.000 1.350 29 c CA -0.760 54.885 56.329 -1.139 0.000 1.415 29 c CB 4.655 46.172 42.510 -1.654 0.000 1.770 29 c HN 1.076 8.796 8.230 -0.682 0.100 0.466 30 T N 0.782 114.624 114.554 -1.187 0.000 2.816 30 T HA 0.672 4.915 4.350 -0.433 -0.152 0.299 30 T C -1.930 172.704 174.700 -0.109 0.000 1.230 30 T CA -1.272 60.483 62.100 -0.575 0.000 1.007 30 T CB 3.065 71.784 68.868 -0.248 0.000 1.289 30 T HN 0.437 8.010 8.240 -0.982 0.077 0.508 31 c N 1.598 120.381 118.600 0.305 0.000 2.396 31 c HA 0.359 5.099 4.570 0.284 0.000 0.321 31 c C -1.873 172.275 174.090 0.097 0.000 1.233 31 c CA -0.473 56.040 56.329 0.306 0.000 1.440 31 c CB 1.361 44.088 42.510 0.362 0.000 2.110 31 c HN 0.733 9.011 8.230 0.246 0.100 0.473 32 L N 4.407 125.654 121.223 0.040 0.000 2.516 32 L HA 0.301 4.633 4.340 -0.014 0.000 0.267 32 L C 0.160 177.003 176.870 -0.046 0.000 0.957 32 L CA -0.540 54.294 54.840 -0.011 0.000 0.860 32 L CB 2.947 44.994 42.059 -0.020 0.000 1.265 32 L HN 0.498 8.760 8.230 0.055 0.000 0.403 33 G N 5.248 114.002 108.800 -0.076 0.000 3.133 33 G HA2 -0.583 3.267 3.960 -0.182 0.000 0.357 33 G HA3 -0.583 3.283 3.960 -0.157 0.000 0.357 33 G C -0.121 174.684 174.900 -0.158 0.000 1.229 33 G CA 2.371 47.381 45.100 -0.150 0.000 1.018 33 G HN 0.414 8.667 8.290 -0.062 0.000 0.635 34 N N 4.230 122.838 118.700 -0.154 0.000 2.588 34 N HA 0.181 4.894 4.740 -0.045 0.000 0.298 34 N C -0.999 174.495 175.510 -0.026 0.000 1.718 34 N CA -0.852 52.144 53.050 -0.091 0.000 0.888 34 N CB 0.901 39.303 38.487 -0.142 0.000 1.389 34 N HN -0.272 8.017 8.380 -0.152 0.000 0.491 35 G N -0.816 107.980 108.800 -0.007 0.000 2.766 35 G HA2 0.168 4.124 3.960 -0.006 0.000 0.297 35 G HA3 0.168 4.144 3.960 0.028 0.000 0.297 35 G C -3.007 171.915 174.900 0.036 0.000 1.431 35 G CA 0.579 45.687 45.100 0.013 0.000 1.042 35 G HN -0.059 8.124 8.290 -0.012 0.100 0.542 36 V N 3.914 123.859 119.914 0.053 0.000 2.370 36 V HA 0.536 4.889 4.120 0.062 -0.196 0.279 36 V C -0.414 175.635 176.094 -0.074 0.000 1.029 36 V CA -2.335 59.991 62.300 0.043 0.000 0.870 36 V CB 2.081 34.002 31.823 0.163 0.000 0.984 36 V HN 0.197 8.418 8.190 0.052 0.000 0.451 37 S N 8.670 124.277 115.700 -0.155 0.000 2.442 37 S HA 0.225 4.620 4.470 -0.124 0.000 0.297 37 S C -1.489 172.946 174.600 -0.276 0.000 1.131 37 S CA -0.452 57.645 58.200 -0.172 0.000 1.092 37 S CB 0.849 63.967 63.200 -0.137 0.000 0.998 37 S HN -0.126 7.984 8.310 -0.167 0.100 0.478 38 c N 4.090 122.559 118.600 -0.218 0.000 2.779 38 c HA 0.507 4.920 4.570 -0.332 -0.043 0.314 38 c C -1.238 172.755 174.090 -0.161 0.000 1.231 38 c CA -0.991 55.191 56.329 -0.245 0.000 1.652 38 c CB 4.510 46.885 42.510 -0.227 0.000 2.198 38 c HN 0.674 8.811 8.230 -0.155 0.000 0.483 39 Q N -0.027 119.680 119.800 -0.154 0.000 2.364 39 Q HA 0.204 4.492 4.340 -0.087 0.000 0.257 39 Q C -1.661 174.285 176.000 -0.091 0.000 0.956 39 Q CA -0.335 55.406 55.803 -0.105 0.000 0.924 39 Q CB 4.631 33.313 28.738 -0.094 0.000 1.413 39 Q HN 0.633 8.672 8.270 -0.189 0.117 0.418 40 E N 5.731 125.892 120.200 -0.065 0.000 2.820 40 E HA -0.305 4.014 4.350 -0.052 0.000 0.251 40 E C 0.201 176.773 176.600 -0.047 0.000 0.944 40 E CA 1.633 58.003 56.400 -0.050 0.000 0.955 40 E CB -0.010 29.669 29.700 -0.034 0.000 0.904 40 E HN 0.420 8.744 8.360 -0.059 0.000 0.513 41 T N 5.751 120.278 114.554 -0.045 0.000 2.833 41 T HA -0.347 3.977 4.350 -0.043 0.000 0.269 41 T C -0.302 174.386 174.700 -0.021 0.000 1.054 41 T CA 1.332 63.411 62.100 -0.035 0.000 1.135 41 T CB 0.289 69.140 68.868 -0.028 0.000 0.869 41 T HN 0.656 8.868 8.240 -0.047 0.000 0.466 42 A N -0.165 122.645 122.820 -0.018 0.000 6.421 42 A HA -0.266 4.047 4.320 -0.010 0.000 0.320 42 A C -1.015 176.564 177.584 -0.008 0.000 1.965 42 A CA 0.815 52.844 52.037 -0.012 0.000 0.917 42 A CB -0.600 18.392 19.000 -0.014 0.000 1.165 42 A HN -0.091 8.021 8.150 -0.020 0.025 0.431 43 V N 1.540 121.447 119.914 -0.010 0.000 2.649 43 V HA 0.015 4.129 4.120 -0.011 0.000 0.292 43 V C 1.060 177.150 176.094 -0.007 0.000 1.055 43 V CA -0.220 62.072 62.300 -0.013 0.000 1.023 43 V CB 0.184 31.992 31.823 -0.026 0.000 0.992 43 V HN -0.023 8.160 8.190 -0.012 0.000 0.480 44 T N 4.364 118.916 114.554 -0.003 0.000 2.701 44 T HA -0.279 4.087 4.350 0.026 0.000 0.354 44 T C 0.459 175.171 174.700 0.020 0.000 1.085 44 T CA 1.113 63.223 62.100 0.016 0.000 1.094 44 T CB 0.346 69.227 68.868 0.023 0.000 1.010 44 T HN 0.066 8.301 8.240 -0.008 0.000 0.548 45 Q N 1.803 121.637 119.800 0.058 0.000 3.223 45 Q HA -0.067 4.303 4.340 0.049 0.000 0.299 45 Q C -0.585 175.473 176.000 0.096 0.000 1.385 45 Q CA -0.813 55.038 55.803 0.080 0.000 0.942 45 Q CB -1.992 26.814 28.738 0.114 0.000 1.748 45 Q HN 0.385 8.702 8.270 0.077 0.000 0.523 46 T N -1.065 113.492 114.554 0.004 0.000 2.872 46 T HA -0.391 3.992 4.350 -0.186 -0.145 0.292 46 T C -0.377 174.325 174.700 0.003 0.000 1.036 46 T CA 1.087 63.138 62.100 -0.083 0.000 1.136 46 T CB 0.280 69.090 68.868 -0.098 0.000 1.052 46 T HN -0.258 7.906 8.240 -0.010 0.070 0.512 47 Y N 0.840 121.147 120.300 0.012 0.000 2.625 47 Y HA 0.146 4.685 4.550 -0.018 0.000 0.338 47 Y C -1.449 174.423 175.900 -0.046 0.000 1.123 47 Y CA -1.892 56.213 58.100 0.009 0.000 1.046 47 Y CB 1.569 40.066 38.460 0.062 0.000 1.299 47 Y HN 0.564 8.528 8.280 -0.527 0.000 0.464 48 G N -0.333 108.637 108.800 0.284 0.000 2.681 48 G HA2 -0.487 3.780 3.960 0.511 0.000 0.320 48 G HA3 -0.487 3.554 3.960 0.120 -0.009 0.320 48 G C -1.081 173.532 174.900 -0.478 0.000 1.339 48 G CA 0.514 45.699 45.100 0.143 0.000 0.916 48 G HN -0.082 8.371 8.290 0.272 0.000 0.559 49 G N -3.048 105.408 108.800 -0.572 0.000 2.447 49 G HA2 -0.304 3.070 3.960 -0.977 0.000 0.220 49 G HA3 -0.304 3.332 3.960 -0.540 0.000 0.220 49 G C -0.534 174.101 174.900 -0.442 0.000 1.261 49 G CA -0.223 44.416 45.100 -0.769 0.000 1.000 49 G HN -0.161 8.156 8.290 0.046 0.000 0.515 50 N N -1.145 117.025 118.700 -0.884 0.000 2.362 50 N HA -0.035 4.490 4.740 -0.359 0.000 0.211 50 N C -0.110 175.149 175.510 -0.418 0.000 1.170 50 N CA 0.438 53.111 53.050 -0.630 0.000 0.828 50 N CB -0.511 37.470 38.487 -0.843 0.000 1.034 50 N HN 0.149 7.524 8.380 -1.675 0.000 0.475 51 S N -1.491 114.000 115.700 -0.349 0.000 3.051 51 S HA 0.048 4.411 4.470 -0.177 0.000 0.250 51 S C 0.004 174.510 174.600 -0.156 0.000 0.906 51 S CA -0.471 57.598 58.200 -0.218 0.000 1.234 51 S CB 0.556 63.635 63.200 -0.201 0.000 1.175 51 S HN -0.333 7.627 8.310 -0.391 0.116 0.635 52 N N 2.238 120.849 118.700 -0.149 0.000 1.771 52 N HA -0.418 4.290 4.740 -0.053 0.000 0.215 52 N C -1.849 173.621 175.510 -0.067 0.000 0.901 52 N CA 3.190 56.192 53.050 -0.079 0.000 4.070 52 N CB -0.735 37.722 38.487 -0.051 0.000 0.698 52 N HN -0.155 8.114 8.380 -0.184 0.000 0.274 53 G N -3.121 105.627 108.800 -0.086 0.000 4.275 53 G HA2 -0.099 3.862 3.960 0.002 0.000 0.226 53 G HA3 -0.099 3.790 3.960 -0.118 0.000 0.226 53 G C -1.211 173.654 174.900 -0.058 0.000 1.391 53 G CA -0.343 44.719 45.100 -0.064 0.000 1.225 53 G HN -0.051 8.084 8.290 -0.099 0.096 0.627 54 E N 0.890 121.043 120.200 -0.078 0.000 2.397 54 E HA 0.217 4.541 4.350 -0.044 0.000 0.254 54 E C -1.310 175.251 176.600 -0.066 0.000 1.231 54 E CA -2.124 54.239 56.400 -0.062 0.000 0.954 54 E CB 0.649 30.311 29.700 -0.063 0.000 1.024 54 E HN -0.386 7.912 8.360 -0.103 0.000 0.481 55 P HA -0.007 4.379 4.420 -0.057 0.000 0.269 55 P C -0.900 176.356 177.300 -0.073 0.000 1.215 55 P CA -0.305 62.761 63.100 -0.056 0.000 0.780 55 P CB 0.676 32.352 31.700 -0.040 0.000 0.898 56 c N 0.317 118.860 118.600 -0.095 0.000 2.553 56 c HA -0.090 4.472 4.570 -0.142 -0.077 0.345 56 c C 0.063 174.092 174.090 -0.102 0.000 1.369 56 c CA -0.419 55.827 56.329 -0.139 0.000 2.447 56 c CB 0.739 43.118 42.510 -0.218 0.000 2.358 56 c HN 0.203 8.380 8.230 -0.089 0.000 0.676 57 V N 1.283 121.126 119.914 -0.118 0.000 2.722 57 V HA 0.264 4.361 4.120 -0.037 0.000 0.260 57 V C -1.767 174.313 176.094 -0.022 0.000 0.941 57 V CA -0.336 61.936 62.300 -0.047 0.000 0.888 57 V CB 0.391 32.212 31.823 -0.003 0.000 1.059 57 V HN 1.107 9.090 8.190 -0.200 0.088 0.486 58 L N 2.455 123.665 121.223 -0.021 0.000 2.299 58 L HA 0.522 4.994 4.340 0.133 -0.053 0.268 58 L C -1.378 175.480 176.870 -0.020 0.000 1.012 58 L CA -3.076 51.792 54.840 0.046 0.000 0.816 58 L CB -0.290 41.835 42.059 0.110 0.000 1.355 58 L HN -0.496 7.712 8.230 -0.037 0.000 0.457 59 P HA 0.015 4.393 4.420 -0.225 -0.093 0.268 59 P C -1.800 175.521 177.300 0.035 0.000 1.205 59 P CA 0.159 63.107 63.100 -0.255 0.000 0.771 59 P CB 0.417 31.679 31.700 -0.730 0.000 0.858 60 F N 0.762 120.626 119.950 -0.143 0.000 2.539 60 F HA 0.566 5.110 4.527 0.028 0.000 0.328 60 F C -1.120 174.742 175.800 0.103 0.000 1.148 60 F CA -3.047 54.940 58.000 -0.021 0.000 0.940 60 F CB 1.786 40.739 39.000 -0.079 0.000 1.194 60 F HN 0.232 8.695 8.300 0.272 0.000 0.438 61 T N 3.075 117.637 114.554 0.013 0.000 2.910 61 T HA 0.185 4.708 4.350 -0.041 -0.198 0.293 61 T C -1.242 173.612 174.700 0.258 0.000 1.015 61 T CA -1.166 60.964 62.100 0.051 0.000 1.094 61 T CB 1.329 70.228 68.868 0.052 0.000 0.968 61 T HN 0.240 8.558 8.240 0.129 0.000 0.521 62 Y N 4.844 125.323 120.300 0.299 0.000 2.390 62 Y HA 0.040 4.805 4.550 0.358 0.000 0.324 62 Y C -1.394 174.739 175.900 0.389 0.000 1.151 62 Y CA 0.224 58.535 58.100 0.351 0.000 1.053 62 Y CB 3.271 41.791 38.460 0.099 0.000 1.277 62 Y HN 0.541 9.123 8.280 0.502 0.000 0.432 63 N N 4.856 123.388 118.700 -0.278 0.000 2.967 63 N HA -0.261 4.304 4.740 -0.291 0.000 0.218 63 N C -1.191 174.312 175.510 -0.012 0.000 0.870 63 N CA 1.777 54.719 53.050 -0.181 0.000 1.030 63 N CB -1.344 37.160 38.487 0.029 0.000 1.027 63 N HN 0.756 8.905 8.380 -0.386 0.000 0.603 64 G N -4.579 104.236 108.800 0.025 0.000 2.273 64 G HA2 -0.333 3.619 3.960 -0.014 0.000 0.162 64 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.162 64 G C -1.671 173.189 174.900 -0.067 0.000 1.006 64 G CA -0.411 44.683 45.100 -0.010 0.000 0.704 64 G HN -0.126 8.092 8.290 0.079 0.120 0.487 65 R N 0.756 121.176 120.500 -0.134 0.000 2.637 65 R HA 0.366 4.531 4.340 -0.292 0.000 0.291 65 R C -1.401 174.523 176.300 -0.627 0.000 0.963 65 R CA -2.192 53.651 56.100 -0.428 0.000 0.901 65 R CB 2.151 32.056 30.300 -0.657 0.000 1.160 65 R HN -0.665 7.499 8.270 -0.001 0.105 0.457 66 T N 6.425 120.684 114.554 -0.492 0.000 2.875 66 T HA 0.115 4.283 4.350 -0.304 0.000 0.307 66 T C -0.613 173.844 174.700 -0.405 0.000 1.013 66 T CA -0.172 61.716 62.100 -0.354 0.000 0.970 66 T CB -0.691 68.107 68.868 -0.117 0.000 0.986 66 T HN 0.187 8.206 8.240 -0.368 0.000 0.536 67 F N 5.557 125.256 119.950 -0.417 0.000 2.389 67 F HA -0.021 4.457 4.527 -0.083 0.000 0.337 67 F C -0.319 175.391 175.800 -0.150 0.000 1.112 67 F CA -0.579 57.200 58.000 -0.368 0.000 1.192 67 F CB 1.000 39.447 39.000 -0.921 0.000 1.185 67 F HN -0.418 7.637 8.300 -0.408 0.000 0.552 68 Y N -0.106 120.270 120.300 0.127 0.000 2.720 68 Y HA 0.193 4.856 4.550 0.187 0.000 0.268 68 Y C -0.938 175.070 175.900 0.180 0.000 1.142 68 Y CA -0.666 57.524 58.100 0.151 0.000 1.193 68 Y CB 0.429 38.925 38.460 0.059 0.000 1.176 68 Y HN 0.238 8.789 8.280 0.451 0.000 0.542 69 S N -2.665 113.281 115.700 0.410 0.000 2.636 69 S HA 0.037 4.557 4.470 0.083 0.000 0.268 69 S C -0.688 173.995 174.600 0.137 0.000 1.021 69 S CA -0.494 57.825 58.200 0.198 0.000 0.952 69 S CB 1.439 64.712 63.200 0.122 0.000 1.216 69 S HN -0.638 7.970 8.310 0.619 0.074 0.472 70 c N 2.751 121.316 118.600 -0.059 0.000 2.522 70 c HA -0.055 4.554 4.570 -0.321 -0.232 0.394 70 c C 0.230 174.206 174.090 -0.190 0.000 1.359 70 c CA 0.524 56.751 56.329 -0.171 0.000 1.667 70 c CB -0.930 41.526 42.510 -0.089 0.000 2.595 70 c HN 0.367 8.565 8.230 -0.054 0.000 0.604 71 T N 2.872 117.161 114.554 -0.442 0.000 3.159 71 T HA 0.157 4.362 4.350 -0.242 0.000 0.343 71 T C -0.617 173.792 174.700 -0.485 0.000 1.364 71 T CA -0.198 61.616 62.100 -0.476 0.000 1.102 71 T CB 2.290 70.706 68.868 -0.753 0.000 1.263 71 T HN 0.293 8.250 8.240 -0.600 -0.077 0.477 72 T N 2.913 117.357 114.554 -0.183 0.000 3.393 72 T HA 0.045 4.476 4.350 0.134 0.000 0.248 72 T C -0.614 174.122 174.700 0.060 0.000 0.992 72 T CA -0.022 62.078 62.100 -0.000 0.000 0.929 72 T CB -0.288 68.560 68.868 -0.033 0.000 1.065 72 T HN 0.332 8.480 8.240 -0.152 0.000 0.597 73 E N 1.608 121.812 120.200 0.006 0.000 1.924 73 E HA -0.042 4.387 4.350 0.131 0.000 0.261 73 E C -0.416 176.203 176.600 0.030 0.000 1.088 73 E CA -0.586 55.842 56.400 0.046 0.000 0.909 73 E CB -1.922 27.747 29.700 -0.052 0.000 1.112 73 E HN -0.192 7.907 8.360 -0.239 0.117 0.425 74 G N 3.509 112.368 108.800 0.098 0.000 2.796 74 G HA2 -0.235 3.641 3.960 -0.141 0.000 0.198 74 G HA3 -0.235 3.831 3.960 0.177 0.000 0.198 74 G C -0.988 173.824 174.900 -0.148 0.000 1.062 74 G CA -0.109 44.998 45.100 0.012 0.000 0.752 74 G HN -0.441 7.916 8.290 0.112 0.000 0.487 75 R N 1.165 121.529 120.500 -0.226 0.000 2.389 75 R HA 0.048 4.213 4.340 -0.291 0.000 0.295 75 R C 0.301 176.546 176.300 -0.092 0.000 1.075 75 R CA -0.610 55.353 56.100 -0.229 0.000 1.005 75 R CB -0.756 29.409 30.300 -0.226 0.000 0.987 75 R HN -0.003 8.195 8.270 -0.120 0.000 0.452 76 Q N 3.087 122.828 119.800 -0.099 0.000 2.206 76 Q HA 0.171 4.492 4.340 -0.032 0.000 0.265 76 Q C -0.727 175.238 176.000 -0.058 0.000 0.866 76 Q CA -0.050 55.721 55.803 -0.054 0.000 1.073 76 Q CB 0.089 28.804 28.738 -0.038 0.000 1.165 76 Q HN 0.390 8.579 8.270 -0.134 0.000 0.465 77 D N -0.785 119.567 120.400 -0.080 0.000 2.389 77 D HA 0.095 4.701 4.640 -0.055 0.000 0.206 77 D C 0.981 177.295 176.300 0.023 0.000 1.055 77 D CA 0.020 53.980 54.000 -0.067 0.000 0.856 77 D CB 0.213 40.908 40.800 -0.176 0.000 0.957 77 D HN 0.065 8.298 8.370 -0.100 0.077 0.509 78 G N -0.569 108.251 108.800 0.034 0.000 3.349 78 G HA2 -0.314 3.714 3.960 0.113 0.000 0.202 78 G HA3 -0.314 3.655 3.960 0.014 0.000 0.202 78 G C -0.151 174.790 174.900 0.068 0.000 1.588 78 G CA -0.247 44.890 45.100 0.063 0.000 1.198 78 G HN -0.121 8.127 8.290 -0.000 0.042 0.588 79 H N 1.652 120.743 119.070 0.034 0.000 2.765 79 H HA -0.144 4.484 4.556 0.120 0.000 0.385 79 H C -0.355 174.995 175.328 0.037 0.000 1.562 79 H CA 0.513 56.616 56.048 0.092 0.000 1.473 79 H CB 1.070 30.957 29.762 0.208 0.000 1.536 79 H HN -0.263 8.292 8.280 0.458 0.000 0.610 80 L N -3.421 117.907 121.223 0.175 0.000 2.352 80 L HA 0.083 4.475 4.340 0.087 0.000 0.269 80 L C -1.021 175.959 176.870 0.183 0.000 1.034 80 L CA -0.586 54.303 54.840 0.082 0.000 0.806 80 L CB 1.592 43.616 42.059 -0.059 0.000 1.244 80 L HN 0.080 8.460 8.230 0.250 0.000 0.447 81 W N -2.711 118.545 121.300 -0.073 0.000 2.902 81 W HA 0.763 5.551 4.660 -0.019 -0.140 0.346 81 W C -2.251 174.133 176.519 -0.224 0.000 1.139 81 W CA -2.963 54.333 57.345 -0.082 0.000 1.139 81 W CB 2.649 32.060 29.460 -0.081 0.000 1.439 81 W HN 0.031 8.086 8.180 -0.208 0.000 0.558 82 c N -4.394 114.087 118.600 -0.199 0.000 2.898 82 c HA 0.518 4.205 4.570 -1.472 0.000 0.304 82 c C -1.210 172.596 174.090 -0.474 0.000 1.237 82 c CA -2.466 53.414 56.329 -0.748 0.000 1.529 82 c CB 3.400 45.580 42.510 -0.551 0.000 2.021 82 c HN 0.698 8.876 8.230 0.102 0.113 0.474 83 S N 1.813 116.904 115.700 -1.015 0.000 2.505 83 S HA 0.185 5.017 4.470 0.345 -0.155 0.276 83 S C 0.487 175.038 174.600 -0.082 0.000 1.274 83 S CA -0.537 57.562 58.200 -0.168 0.000 1.053 83 S CB 0.689 63.904 63.200 0.025 0.000 0.919 83 S HN 0.384 7.248 8.310 -2.410 0.000 0.490 84 T N 6.424 121.022 114.554 0.073 0.000 3.327 84 T HA 0.323 4.760 4.350 -0.048 -0.116 0.241 84 T C -0.962 173.757 174.700 0.033 0.000 0.907 84 T CA -1.500 60.601 62.100 0.002 0.000 0.931 84 T CB -0.950 67.898 68.868 -0.034 0.000 1.112 84 T HN 0.323 8.609 8.240 0.204 0.076 0.589 85 T N -3.074 111.524 114.554 0.072 0.000 3.792 85 T HA 0.090 4.466 4.350 0.044 0.000 0.438 85 T C 0.080 174.856 174.700 0.126 0.000 1.442 85 T CA -1.189 60.959 62.100 0.080 0.000 1.117 85 T CB 1.460 70.373 68.868 0.075 0.000 1.411 85 T HN -0.820 7.368 8.240 0.076 0.097 0.453 86 S N 5.171 120.923 115.700 0.087 0.000 2.401 86 S HA -0.433 4.213 4.470 0.097 -0.118 0.236 86 S C 0.495 175.185 174.600 0.150 0.000 1.058 86 S CA 2.964 61.223 58.200 0.098 0.000 1.151 86 S CB 0.155 63.392 63.200 0.060 0.000 1.049 86 S HN 0.362 8.706 8.310 0.057 0.000 0.432 87 N N 1.659 120.435 118.700 0.126 0.000 2.895 87 N HA -0.055 4.778 4.740 0.154 0.000 0.277 87 N C -0.386 175.238 175.510 0.189 0.000 1.185 87 N CA -0.540 52.594 53.050 0.139 0.000 1.106 87 N CB -1.447 37.088 38.487 0.080 0.000 1.422 87 N HN -0.187 8.248 8.380 0.092 0.000 0.521 88 Y N 4.496 124.899 120.300 0.172 0.000 2.145 88 Y HA -0.498 4.182 4.550 0.216 0.000 0.286 88 Y C 1.353 177.378 175.900 0.207 0.000 1.145 88 Y CA 4.475 62.720 58.100 0.240 0.000 1.148 88 Y CB 0.547 39.245 38.460 0.398 0.000 0.981 88 Y HN -0.395 8.100 8.280 0.413 0.032 0.507 89 E N -2.438 117.877 120.200 0.192 0.000 2.130 89 E HA -0.374 3.979 4.350 0.004 0.000 0.196 89 E C 1.431 178.009 176.600 -0.036 0.000 0.998 89 E CA 2.660 59.094 56.400 0.056 0.000 0.806 89 E CB -0.672 29.102 29.700 0.123 0.000 0.738 89 E HN 0.268 8.839 8.360 0.352 0.000 0.459 90 Q N -1.744 118.055 119.800 -0.002 0.000 1.990 90 Q HA -0.188 4.141 4.340 -0.018 0.000 0.195 90 Q C 1.538 177.509 176.000 -0.049 0.000 0.977 90 Q CA 2.131 57.925 55.803 -0.015 0.000 0.828 90 Q CB 0.285 29.030 28.738 0.012 0.000 0.896 90 Q HN -0.651 7.536 8.270 0.047 0.111 0.447 91 D N -2.635 117.744 120.400 -0.035 0.000 2.084 91 D HA -0.133 4.480 4.640 -0.044 0.000 0.196 91 D C 0.757 176.989 176.300 -0.112 0.000 0.985 91 D CA 2.546 56.517 54.000 -0.048 0.000 0.826 91 D CB 0.622 41.419 40.800 -0.006 0.000 0.978 91 D HN -0.181 8.190 8.370 0.002 0.000 0.456 92 Q N -5.250 114.423 119.800 -0.212 0.000 2.402 92 Q HA -0.305 3.455 4.340 -1.167 -0.120 0.156 92 Q C -1.049 174.903 176.000 -0.080 0.000 0.563 92 Q CA 1.397 56.935 55.803 -0.442 0.000 1.312 92 Q CB -0.919 27.654 28.738 -0.275 0.000 1.149 92 Q HN -0.028 8.056 8.270 -0.159 0.091 1.029 93 K N -2.027 118.366 120.400 -0.012 0.000 2.561 93 K HA -0.222 4.199 4.320 -0.205 -0.224 0.280 93 K C -0.123 176.604 176.600 0.212 0.000 0.975 93 K CA 1.567 57.838 56.287 -0.026 0.000 1.024 93 K CB -0.152 32.330 32.500 -0.029 0.000 0.883 93 K HN -0.040 8.077 8.250 -0.037 0.110 0.496 94 Y N -0.401 119.956 120.300 0.095 0.000 2.818 94 Y HA 0.684 5.515 4.550 0.087 -0.229 0.341 94 Y C -2.044 173.784 175.900 -0.121 0.000 1.283 94 Y CA -1.850 56.316 58.100 0.110 0.000 1.075 94 Y CB 2.863 41.556 38.460 0.388 0.000 1.370 94 Y HN 0.834 9.346 8.280 -0.432 -0.491 0.448 95 S N -0.965 114.872 115.700 0.228 0.000 2.542 95 S HA 0.316 4.607 4.470 -0.507 -0.126 0.276 95 S C -1.404 173.085 174.600 -0.185 0.000 1.148 95 S CA -0.103 57.975 58.200 -0.202 0.000 0.886 95 S CB 3.258 66.325 63.200 -0.222 0.000 1.109 95 S HN 0.577 8.995 8.310 0.342 0.097 0.458 96 F N 1.306 121.202 119.950 -0.090 0.000 2.456 96 F HA 0.294 4.927 4.527 -0.061 -0.142 0.358 96 F C 0.811 176.179 175.800 -0.721 0.000 1.095 96 F CA -1.454 56.356 58.000 -0.317 0.000 1.216 96 F CB -0.538 38.272 39.000 -0.317 0.000 1.125 96 F HN -0.205 7.303 8.300 -1.320 0.000 0.549 97 c N 1.163 119.656 118.600 -0.178 0.000 2.574 97 c HA 0.140 4.597 4.570 -0.187 0.000 0.335 97 c C -0.094 174.039 174.090 0.072 0.000 1.493 97 c CA -0.437 55.822 56.329 -0.117 0.000 2.217 97 c CB 0.351 42.874 42.510 0.022 0.000 2.056 97 c HN 0.927 9.049 8.230 0.029 0.126 0.607 98 T N -3.097 111.618 114.554 0.267 0.000 2.758 98 T HA 0.025 4.875 4.350 0.834 0.000 0.285 98 T C -0.286 174.607 174.700 0.321 0.000 0.981 98 T CA -1.362 61.030 62.100 0.486 0.000 0.965 98 T CB 1.195 70.280 68.868 0.361 0.000 0.927 98 T HN 0.159 8.496 8.240 0.161 0.000 0.448 99 D N 7.970 128.585 120.400 0.359 0.000 2.733 99 D HA -0.435 3.980 4.640 -0.375 0.000 0.228 99 D C -0.956 175.062 176.300 -0.470 0.000 1.182 99 D CA 1.172 55.071 54.000 -0.169 0.000 0.620 99 D CB -0.893 39.826 40.800 -0.135 0.000 1.027 99 D HN 0.739 9.576 8.370 0.777 0.000 0.415 100 H N -9.235 109.851 119.070 0.026 0.000 2.415 100 H HA -0.496 4.070 4.556 0.017 0.000 0.323 100 H C -0.368 174.970 175.328 0.016 0.000 1.035 100 H CA 0.199 56.250 56.048 0.005 0.000 1.098 100 H CB -2.178 27.560 29.762 -0.039 0.000 1.575 100 H HN 0.116 8.601 8.280 0.379 0.022 0.387 101 T N -1.484 113.087 114.554 0.028 0.000 1.417 101 T HA -0.478 3.884 4.350 0.021 0.000 0.662 101 T C -0.647 174.046 174.700 -0.011 0.000 0.963 101 T CA 1.409 63.519 62.100 0.015 0.000 3.514 101 T CB 0.050 68.939 68.868 0.034 0.000 1.992 101 T HN 0.010 8.296 8.240 0.066 -0.006 0.362 102 V N 8.519 128.424 119.914 -0.016 0.000 2.382 102 V HA -0.198 3.905 4.120 -0.028 0.000 0.250 102 V C -1.558 174.607 176.094 0.119 0.000 1.069 102 V CA 0.425 62.748 62.300 0.038 0.000 1.130 102 V CB -0.963 30.928 31.823 0.113 0.000 1.165 102 V HN 0.421 8.604 8.190 -0.011 0.000 0.483 103 L N 5.019 126.304 121.223 0.104 0.000 2.752 103 L HA 0.489 5.095 4.340 0.188 -0.153 0.257 103 L C -1.681 175.258 176.870 0.114 0.000 0.968 103 L CA -1.439 53.478 54.840 0.128 0.000 0.953 103 L CB 1.247 43.351 42.059 0.076 0.000 1.286 103 L HN -0.634 7.629 8.230 0.054 0.000 0.443 104 V N 0.645 120.665 119.914 0.177 0.000 2.532 104 V HA 0.363 4.528 4.120 0.076 0.000 0.295 104 V C -1.314 174.863 176.094 0.137 0.000 1.041 104 V CA -2.762 59.620 62.300 0.136 0.000 0.926 104 V CB 3.885 35.809 31.823 0.168 0.000 0.992 104 V HN -0.211 8.146 8.190 0.277 0.000 0.457 105 Q N 5.183 125.045 119.800 0.102 0.000 2.553 105 Q HA 0.142 4.550 4.340 0.114 0.000 0.221 105 Q C -0.037 176.024 176.000 0.102 0.000 1.219 105 Q CA -1.121 54.743 55.803 0.101 0.000 0.955 105 Q CB -0.720 28.067 28.738 0.081 0.000 1.399 105 Q HN 0.418 8.737 8.270 0.081 0.000 0.551 106 T N 3.136 117.752 114.554 0.103 0.000 2.910 106 T HA 0.157 4.693 4.350 0.112 -0.119 0.293 106 T C -0.645 174.105 174.700 0.084 0.000 1.015 106 T CA -0.657 61.495 62.100 0.087 0.000 1.094 106 T CB 1.047 69.927 68.868 0.021 0.000 0.968 106 T HN -0.093 8.213 8.240 0.110 0.000 0.521 107 R N 2.890 123.466 120.500 0.126 0.000 2.532 107 R HA 0.328 4.795 4.340 0.053 -0.095 0.297 107 R C -1.006 175.413 176.300 0.198 0.000 0.984 107 R CA -0.988 55.177 56.100 0.109 0.000 0.884 107 R CB 3.753 34.107 30.300 0.090 0.000 1.182 107 R HN 0.887 9.178 8.270 0.194 0.096 0.442 108 G N 3.534 112.371 108.800 0.062 0.000 2.604 108 G HA2 0.052 4.039 3.960 0.044 0.000 0.242 108 G HA3 0.052 4.181 3.960 0.281 0.000 0.242 108 G C -1.563 173.302 174.900 -0.059 0.000 1.208 108 G CA 0.685 45.850 45.100 0.108 0.000 0.912 108 G HN 0.105 8.378 8.290 -0.029 0.000 0.502 109 G N -3.120 105.621 108.800 -0.098 0.000 2.784 109 G HA2 0.167 4.143 3.960 0.027 0.000 0.208 109 G HA3 0.167 4.220 3.960 -0.096 -0.150 0.208 109 G C -0.045 174.727 174.900 -0.213 0.000 1.120 109 G CA 0.386 45.432 45.100 -0.091 0.000 0.774 109 G HN 0.175 8.408 8.290 -0.095 0.000 0.528 110 N N -1.282 117.155 118.700 -0.439 0.000 2.258 110 N HA -0.051 4.573 4.740 -0.193 0.000 0.183 110 N C 1.111 176.434 175.510 -0.312 0.000 1.029 110 N CA 1.938 54.775 53.050 -0.356 0.000 0.857 110 N CB 0.717 38.951 38.487 -0.422 0.000 1.008 110 N HN -0.374 7.526 8.380 -0.799 0.000 0.433 111 S N 0.228 115.684 115.700 -0.406 0.000 2.406 111 S HA -0.209 4.221 4.470 -0.067 0.000 0.224 111 S C -0.134 174.336 174.600 -0.217 0.000 1.030 111 S CA 2.381 60.466 58.200 -0.191 0.000 0.958 111 S CB 0.258 63.364 63.200 -0.158 0.000 0.811 111 S HN -0.695 7.219 8.310 -0.659 0.000 0.489 112 N N 0.687 119.237 118.700 -0.251 0.000 2.608 112 N HA -0.298 4.489 4.740 -0.156 -0.141 0.273 112 N C -0.471 174.992 175.510 -0.077 0.000 1.133 112 N CA 1.434 54.342 53.050 -0.236 0.000 0.726 112 N CB -2.043 36.187 38.487 -0.428 0.000 0.890 112 N HN 0.049 8.263 8.380 -0.277 0.000 0.548 113 G N -6.163 102.664 108.800 0.045 0.000 2.324 113 G HA2 -0.435 3.609 3.960 0.139 0.000 0.292 113 G HA3 -0.435 3.762 3.960 0.108 -0.172 0.292 113 G C -1.885 173.172 174.900 0.261 0.000 1.079 113 G CA 0.610 45.794 45.100 0.141 0.000 1.026 113 G HN 0.065 8.360 8.290 0.009 0.000 0.506 114 A N -0.693 122.265 122.820 0.231 0.000 2.318 114 A HA 0.258 4.686 4.320 0.180 0.000 0.324 114 A C -1.369 176.318 177.584 0.171 0.000 1.170 114 A CA -1.760 50.411 52.037 0.224 0.000 0.810 114 A CB 2.245 21.396 19.000 0.252 0.000 1.198 114 A HN -0.456 7.780 8.150 0.144 0.000 0.484 115 L N 4.927 126.267 121.223 0.194 0.000 2.737 115 L HA -0.173 4.488 4.340 0.147 -0.233 0.288 115 L C 0.198 177.170 176.870 0.169 0.000 1.185 115 L CA -0.485 54.451 54.840 0.160 0.000 1.127 115 L CB -1.522 40.613 42.059 0.126 0.000 1.432 115 L HN 0.199 8.582 8.230 0.255 0.000 0.449 116 c N 7.939 126.636 118.600 0.161 0.000 2.378 116 c HA -0.308 4.284 4.570 0.036 0.000 0.395 116 c C -0.640 173.588 174.090 0.230 0.000 1.476 116 c CA 0.886 57.289 56.329 0.124 0.000 1.541 116 c CB -0.307 42.294 42.510 0.153 0.000 2.524 116 c HN 0.568 8.815 8.230 0.152 0.074 0.595 117 H N 9.059 128.129 119.070 0.000 0.000 2.640 117 H HA 0.112 4.757 4.556 0.149 0.000 0.297 117 H C -2.158 173.172 175.328 0.004 0.000 1.073 117 H CA -1.172 54.916 56.048 0.065 0.000 1.305 117 H CB 0.426 30.222 29.762 0.058 0.000 1.404 117 H HN -0.204 8.017 8.280 0.065 0.098 0.459 118 F N 6.480 126.536 119.950 0.177 0.000 2.450 118 F HA 0.278 4.843 4.527 0.063 0.000 0.332 118 F C -1.545 174.292 175.800 0.061 0.000 1.093 118 F CA -2.413 55.630 58.000 0.073 0.000 1.003 118 F CB 1.224 40.295 39.000 0.117 0.000 1.151 118 F HN -0.169 8.511 8.300 0.634 0.000 0.474 119 P HA 0.053 4.688 4.420 0.329 -0.018 0.275 119 P C -2.155 175.026 177.300 -0.200 0.000 1.266 119 P CA -0.314 62.830 63.100 0.074 0.000 0.793 119 P CB 0.767 32.483 31.700 0.027 0.000 1.074 120 F N -4.504 115.275 119.950 -0.285 0.000 2.557 120 F HA 0.419 4.756 4.527 -0.316 0.000 0.316 120 F C -2.181 173.631 175.800 0.021 0.000 1.141 120 F CA -2.335 55.507 58.000 -0.263 0.000 0.922 120 F CB 3.079 41.823 39.000 -0.427 0.000 1.194 120 F HN 0.591 8.573 8.300 -0.307 0.134 0.443 121 L N 4.314 125.578 121.223 0.068 0.000 2.313 121 L HA 0.155 4.503 4.340 0.013 0.000 0.282 121 L C -2.303 174.794 176.870 0.377 0.000 1.092 121 L CA -0.821 54.089 54.840 0.116 0.000 0.831 121 L CB 0.819 42.939 42.059 0.102 0.000 1.159 121 L HN 0.052 8.226 8.230 0.111 0.122 0.442 122 Y N 8.132 128.599 120.300 0.279 0.000 2.388 122 Y HA 0.106 4.988 4.550 0.553 0.000 0.328 122 Y C -1.309 174.809 175.900 0.363 0.000 0.963 122 Y CA -2.064 56.324 58.100 0.480 0.000 1.240 122 Y CB 0.534 39.339 38.460 0.575 0.000 1.118 122 Y HN -0.308 8.101 8.280 0.387 0.103 0.484 123 N N 9.330 128.076 118.700 0.076 0.000 2.708 123 N HA -0.387 4.313 4.740 -0.066 0.000 0.255 123 N C -1.324 174.160 175.510 -0.043 0.000 1.046 123 N CA 0.941 53.918 53.050 -0.122 0.000 0.715 123 N CB -1.231 37.007 38.487 -0.415 0.000 0.895 123 N HN 0.618 9.143 8.380 0.242 0.000 0.545 124 N N -8.052 110.655 118.700 0.013 0.000 2.661 124 N HA -0.352 4.396 4.740 0.013 0.000 0.249 124 N C -1.496 174.008 175.510 -0.009 0.000 1.142 124 N CA 1.594 54.639 53.050 -0.007 0.000 0.727 124 N CB -1.138 37.320 38.487 -0.050 0.000 1.099 124 N HN 0.056 8.461 8.380 0.041 0.000 0.558 125 H N -1.212 117.826 119.070 -0.053 0.000 2.530 125 H HA 0.111 4.580 4.556 -0.146 0.000 0.246 125 H C -0.809 174.418 175.328 -0.167 0.000 1.346 125 H CA -2.801 53.178 56.048 -0.114 0.000 1.424 125 H CB 0.294 30.003 29.762 -0.087 0.000 1.445 125 H HN -0.847 7.343 8.280 0.145 0.177 0.511 126 N N 5.907 124.591 118.700 -0.027 0.000 2.121 126 N HA -0.308 4.371 4.740 -0.101 0.000 0.260 126 N C -1.322 173.922 175.510 -0.443 0.000 1.229 126 N CA 2.375 55.331 53.050 -0.156 0.000 0.830 126 N CB 0.444 38.860 38.487 -0.119 0.000 1.073 126 N HN 0.244 8.626 8.380 0.004 0.000 0.465 127 Y N 0.274 120.277 120.300 -0.496 0.000 2.581 127 Y HA 0.037 4.342 4.550 -0.408 0.000 0.337 127 Y C -1.632 173.968 175.900 -0.500 0.000 1.108 127 Y CA 0.034 57.714 58.100 -0.699 0.000 1.033 127 Y CB 5.028 42.633 38.460 -1.426 0.000 1.318 127 Y HN -0.739 7.247 8.280 -0.364 0.075 0.459 128 T N 1.852 116.468 114.554 0.103 0.000 3.672 128 T HA 0.139 4.889 4.350 0.666 0.000 0.296 128 T C -1.915 173.112 174.700 0.545 0.000 0.979 128 T CA -0.446 61.904 62.100 0.416 0.000 1.013 128 T CB -0.484 68.501 68.868 0.195 0.000 1.184 128 T HN 0.400 8.734 8.240 0.157 0.000 0.477 129 D N -2.520 118.355 120.400 0.792 0.000 2.747 129 D HA 0.016 4.782 4.640 0.209 0.000 0.218 129 D C -0.931 175.678 176.300 0.516 0.000 1.230 129 D CA -0.802 53.493 54.000 0.492 0.000 0.774 129 D CB 2.079 42.986 40.800 0.178 0.000 1.667 129 D HN -0.766 8.135 8.370 0.884 0.000 0.499 130 c N 1.349 120.139 118.600 0.316 0.000 2.429 130 c HA -0.206 4.352 4.570 -0.111 -0.055 0.418 130 c C 0.588 174.575 174.090 -0.173 0.000 1.395 130 c CA 0.427 56.772 56.329 0.026 0.000 1.391 130 c CB -3.135 39.392 42.510 0.029 0.000 2.482 130 c HN 0.616 8.964 8.230 0.196 0.000 0.623 131 T N 2.762 117.056 114.554 -0.433 0.000 2.834 131 T HA -0.078 4.105 4.350 -0.277 0.000 0.298 131 T C 0.637 174.938 174.700 -0.666 0.000 0.966 131 T CA 0.446 62.204 62.100 -0.571 0.000 1.141 131 T CB 1.291 69.590 68.868 -0.948 0.000 0.905 131 T HN -0.208 7.785 8.240 -0.415 -0.001 0.535 132 S N 9.179 124.751 115.700 -0.214 0.000 2.622 132 S HA 0.070 4.618 4.470 0.129 0.000 0.236 132 S C -1.308 173.379 174.600 0.144 0.000 0.956 132 S CA -0.815 57.402 58.200 0.029 0.000 0.971 132 S CB -0.060 63.184 63.200 0.074 0.000 0.782 132 S HN 0.466 8.695 8.310 -0.134 0.000 0.468 133 E N 1.305 121.572 120.200 0.111 0.000 2.752 133 E HA -0.275 4.175 4.350 0.166 0.000 0.241 133 E C 0.716 177.496 176.600 0.299 0.000 1.016 133 E CA 0.776 57.313 56.400 0.229 0.000 0.952 133 E CB -0.998 28.891 29.700 0.315 0.000 0.921 133 E HN -0.645 7.552 8.360 -0.102 0.102 0.515 134 G N 4.127 113.045 108.800 0.196 0.000 2.147 134 G HA2 -0.281 3.770 3.960 0.151 0.000 0.244 134 G HA3 -0.281 3.750 3.960 0.118 0.000 0.244 134 G C -0.304 174.676 174.900 0.132 0.000 1.005 134 G CA 0.707 45.897 45.100 0.150 0.000 0.713 134 G HN 0.287 8.673 8.290 0.161 0.000 0.515 135 R N 0.074 120.669 120.500 0.159 0.000 2.041 135 R HA 0.009 4.447 4.340 0.152 -0.006 0.221 135 R C 1.238 177.596 176.300 0.097 0.000 1.196 135 R CA -0.393 55.800 56.100 0.155 0.000 0.969 135 R CB 0.311 30.738 30.300 0.210 0.000 0.858 135 R HN 0.304 8.563 8.270 0.166 0.111 0.444 136 R N -2.596 117.955 120.500 0.086 0.000 3.932 136 R HA -0.284 4.089 4.340 0.055 0.000 0.318 136 R C -1.494 174.834 176.300 0.046 0.000 1.219 136 R CA 1.341 57.476 56.100 0.059 0.000 0.889 136 R CB -2.464 27.866 30.300 0.050 0.000 1.309 136 R HN 0.396 8.723 8.270 0.096 0.000 0.537 137 D N -3.265 117.167 120.400 0.053 0.000 2.940 137 D HA -0.029 4.623 4.640 0.020 0.000 0.366 137 D C -0.806 175.514 176.300 0.032 0.000 1.446 137 D CA -1.956 52.062 54.000 0.030 0.000 0.780 137 D CB -0.680 40.127 40.800 0.013 0.000 1.206 137 D HN -0.276 8.078 8.370 0.076 0.062 0.454 138 N N -0.709 118.018 118.700 0.045 0.000 2.678 138 N HA -0.360 4.413 4.740 0.055 0.000 0.268 138 N C -0.911 174.637 175.510 0.063 0.000 1.010 138 N CA 1.615 54.694 53.050 0.047 0.000 0.784 138 N CB -0.654 37.847 38.487 0.024 0.000 0.905 138 N HN 0.371 8.779 8.380 0.047 0.000 0.552 139 M N -0.752 118.924 119.600 0.126 0.000 3.568 139 M HA 0.101 4.680 4.480 0.164 0.000 0.386 139 M C -2.138 174.404 176.300 0.403 0.000 1.765 139 M CA -1.160 54.274 55.300 0.223 0.000 0.568 139 M CB 1.033 33.719 32.600 0.144 0.000 1.428 139 M HN -0.584 7.788 8.290 0.137 0.000 0.493 140 K N 2.023 122.568 120.400 0.241 0.000 2.437 140 K HA -0.179 4.196 4.320 0.091 0.000 0.277 140 K C -1.057 175.649 176.600 0.176 0.000 1.073 140 K CA 0.377 56.750 56.287 0.144 0.000 1.105 140 K CB -0.958 31.577 32.500 0.059 0.000 0.881 140 K HN 0.004 8.355 8.250 0.169 0.000 0.475 141 W N 2.089 123.318 121.300 -0.118 0.000 2.647 141 W HA 0.741 5.319 4.660 -0.352 -0.129 0.353 141 W C -1.876 174.350 176.519 -0.489 0.000 1.080 141 W CA -2.815 54.285 57.345 -0.409 0.000 1.208 141 W CB 2.395 31.377 29.460 -0.795 0.000 1.396 141 W HN -0.166 7.907 8.180 -0.178 0.000 0.573 142 c N -5.489 112.768 118.600 -0.571 0.000 3.301 142 c HA 0.506 3.628 4.570 -2.414 0.000 0.367 142 c C -1.449 171.833 174.090 -1.347 0.000 1.980 142 c CA -2.751 52.625 56.329 -1.589 0.000 1.349 142 c CB 2.589 44.365 42.510 -1.223 0.000 2.412 142 c HN 0.913 8.864 8.230 -0.283 0.109 0.451 143 G N -2.128 105.481 108.800 -1.984 0.000 2.368 143 G HA2 0.253 4.136 3.960 -0.128 0.000 0.320 143 G HA3 0.253 4.224 3.960 -0.257 -0.166 0.320 143 G C -0.154 174.536 174.900 -0.351 0.000 1.158 143 G CA -0.850 43.903 45.100 -0.578 0.000 0.912 143 G HN 0.155 6.290 8.290 -3.592 0.000 0.456 144 T N 1.381 115.861 114.554 -0.122 0.000 3.163 144 T HA -0.150 4.181 4.350 -0.032 0.000 0.260 144 T C -0.462 174.309 174.700 0.117 0.000 1.156 144 T CA 0.750 62.844 62.100 -0.010 0.000 1.072 144 T CB 0.124 68.996 68.868 0.008 0.000 0.937 144 T HN -0.133 7.954 8.240 -0.076 0.108 0.528 145 T N -2.668 111.973 114.554 0.145 0.000 2.565 145 T HA 0.260 4.815 4.350 0.341 0.000 0.266 145 T C -0.649 174.210 174.700 0.265 0.000 0.905 145 T CA -2.277 59.983 62.100 0.266 0.000 1.122 145 T CB 2.127 71.124 68.868 0.215 0.000 1.437 145 T HN -0.830 7.376 8.240 0.099 0.094 0.506 146 Q N -1.489 118.513 119.800 0.337 0.000 2.392 146 Q HA 0.040 4.295 4.340 -0.142 0.000 0.203 146 Q C -0.730 175.352 176.000 0.136 0.000 0.917 146 Q CA 0.817 56.728 55.803 0.180 0.000 0.939 146 Q CB 1.019 29.941 28.738 0.306 0.000 1.063 146 Q HN 0.568 9.032 8.270 0.323 0.000 0.516 147 N N -0.131 118.685 118.700 0.193 0.000 2.827 147 N HA 0.258 5.363 4.740 0.230 -0.227 0.240 147 N C -1.798 173.881 175.510 0.281 0.000 1.352 147 N CA 0.001 53.178 53.050 0.212 0.000 0.760 147 N CB 0.638 39.208 38.487 0.139 0.000 1.426 147 N HN -0.520 7.931 8.380 0.212 0.056 0.561 148 Y N 5.636 126.112 120.300 0.294 0.000 2.014 148 Y HA -0.483 4.346 4.550 0.233 -0.140 0.272 148 Y C 1.120 177.184 175.900 0.274 0.000 1.164 148 Y CA 3.453 61.739 58.100 0.311 0.000 1.114 148 Y CB 0.030 38.778 38.460 0.480 0.000 0.961 148 Y HN 0.201 8.827 8.280 0.577 0.000 0.489 149 D N -0.783 119.478 120.400 -0.231 0.000 2.264 149 D HA -0.223 4.009 4.640 -0.680 0.000 0.208 149 D C 0.588 176.829 176.300 -0.098 0.000 0.966 149 D CA 2.412 56.203 54.000 -0.349 0.000 0.864 149 D CB -0.110 40.613 40.800 -0.128 0.000 0.933 149 D HN -0.506 7.968 8.370 0.175 0.000 0.499 150 A N -4.859 117.971 122.820 0.017 0.000 2.275 150 A HA -0.012 4.317 4.320 0.014 0.000 0.212 150 A C -0.969 176.649 177.584 0.057 0.000 1.201 150 A CA 0.714 52.773 52.037 0.038 0.000 0.843 150 A CB 0.651 19.687 19.000 0.059 0.000 0.873 150 A HN 0.076 8.127 8.150 0.077 0.146 0.492 151 D N -2.609 117.837 120.400 0.076 0.000 2.640 151 D HA 0.029 4.716 4.640 0.079 0.000 0.282 151 D C -0.991 175.385 176.300 0.126 0.000 1.558 151 D CA 0.015 54.076 54.000 0.101 0.000 0.820 151 D CB 1.601 42.478 40.800 0.128 0.000 1.243 151 D HN -0.617 7.595 8.370 0.066 0.197 0.456 152 Q N -1.405 118.451 119.800 0.093 0.000 2.429 152 Q HA -0.408 4.012 4.340 0.083 -0.030 0.365 152 Q C -1.678 174.494 176.000 0.286 0.000 1.384 152 Q CA 1.466 57.359 55.803 0.150 0.000 1.089 152 Q CB -1.805 27.002 28.738 0.116 0.000 1.264 152 Q HN -0.340 7.941 8.270 0.019 0.000 0.342 153 K N -0.458 120.213 120.400 0.452 0.000 2.687 153 K HA 0.241 4.681 4.320 0.200 0.000 0.249 153 K C -1.852 174.945 176.600 0.327 0.000 0.994 153 K CA -1.483 54.994 56.287 0.317 0.000 0.913 153 K CB 1.511 34.132 32.500 0.202 0.000 1.202 153 K HN -0.342 8.159 8.250 0.607 0.114 0.460 154 F N 2.204 122.122 119.950 -0.054 0.000 2.639 154 F HA 1.077 5.492 4.527 -0.459 -0.164 0.339 154 F C -1.942 173.666 175.800 -0.321 0.000 1.071 154 F CA -2.922 54.815 58.000 -0.438 0.000 0.994 154 F CB 3.846 42.256 39.000 -0.982 0.000 1.341 154 F HN -0.118 8.140 8.300 -0.069 0.000 0.498 155 G N -3.200 105.399 108.800 -0.334 0.000 2.691 155 G HA2 0.145 3.954 3.960 -0.253 0.000 0.298 155 G HA3 0.145 3.820 3.960 -0.475 0.000 0.298 155 G C -2.841 171.930 174.900 -0.215 0.000 1.471 155 G CA 0.333 45.230 45.100 -0.338 0.000 0.912 155 G HN -0.275 7.937 8.290 -0.131 0.000 0.553 156 F N 2.163 122.158 119.950 0.076 0.000 2.404 156 F HA 0.462 5.218 4.527 0.156 -0.135 0.358 156 F C 0.688 176.523 175.800 0.059 0.000 1.120 156 F CA -0.771 57.292 58.000 0.105 0.000 1.144 156 F CB 0.534 39.594 39.000 0.100 0.000 1.133 156 F HN -0.407 7.920 8.300 0.225 0.109 0.495 157 c N 2.923 121.640 118.600 0.195 0.000 2.422 157 c HA 0.587 5.391 4.570 0.127 -0.158 0.364 157 c C -1.025 173.137 174.090 0.119 0.000 1.251 157 c CA -3.271 53.139 56.329 0.135 0.000 2.441 157 c CB 0.730 43.308 42.510 0.113 0.000 2.393 157 c HN 0.032 8.365 8.230 0.172 0.000 0.606 158 P HA 0.065 4.521 4.420 0.059 0.000 0.274 158 P C -1.142 176.181 177.300 0.039 0.000 1.246 158 P CA -0.346 62.787 63.100 0.055 0.000 0.795 158 P CB 0.594 32.318 31.700 0.039 0.000 1.006 159 M N -1.145 118.471 119.600 0.028 0.000 1.738 159 M HA -0.006 4.487 4.480 0.023 0.000 0.184 159 M C 0.092 176.395 176.300 0.005 0.000 1.265 159 M CA 0.587 55.898 55.300 0.017 0.000 0.834 159 M CB -0.044 32.564 32.600 0.013 0.000 1.163 159 M HN -0.297 8.009 8.290 0.026 0.000 0.436 160 A N 0.000 122.820 122.820 -0.000 0.000 2.254 160 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 160 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 160 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 160 A HN 0.000 8.151 8.150 0.002 0.000 0.486