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 2kia_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARQQEIDMKR QQRFFRIPFI RPADQYKDPQ NKKKGWWYAH FDGPWIARQM DATA SEQUENCE ELHPDKPPIL LVAGKDDMEM CEKNLEETGL TRKRGAEILP RQFEEIWERC DATA SEQUENCE GGIQYLQSAI ESRQARPTYA TAMLQNLLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 R N -0.395 120.106 120.500 0.001 0.000 2.097 2 R HA -0.348 3.991 4.340 -0.001 0.000 0.236 2 R C 1.766 178.070 176.300 0.007 0.000 1.135 2 R CA 3.607 59.709 56.100 0.002 0.000 0.934 2 R CB -0.559 29.743 30.300 0.004 0.000 0.846 2 R HN 0.373 8.643 8.270 0.001 0.000 0.431 3 Q N -2.076 117.731 119.800 0.011 0.000 2.124 3 Q HA -0.281 4.074 4.340 0.025 0.000 0.202 3 Q C 2.169 178.175 176.000 0.011 0.000 0.977 3 Q CA 3.140 58.953 55.803 0.016 0.000 0.850 3 Q CB -0.657 28.091 28.738 0.016 0.000 0.901 3 Q HN 0.335 8.611 8.270 0.009 0.000 0.429 4 Q N -2.267 117.536 119.800 0.005 0.000 2.181 4 Q HA -0.292 4.049 4.340 0.000 0.000 0.205 4 Q C 0.697 176.695 176.000 -0.004 0.000 0.980 4 Q CA 2.755 58.558 55.803 -0.000 0.000 0.862 4 Q CB -0.831 27.906 28.738 -0.003 0.000 0.905 4 Q HN 0.412 8.590 8.270 0.004 0.095 0.429 5 E N -2.759 117.439 120.200 -0.004 0.000 2.016 5 E HA -0.234 4.106 4.350 -0.017 0.000 0.190 5 E C 2.567 179.165 176.600 -0.003 0.000 0.985 5 E CA 2.152 58.546 56.400 -0.010 0.000 0.802 5 E CB 0.025 29.718 29.700 -0.012 0.000 0.762 5 E HN -0.655 7.569 8.360 -0.001 0.135 0.448 6 I N -0.321 120.257 120.570 0.014 0.000 2.076 6 I HA -0.396 3.863 4.170 0.046 -0.061 0.237 6 I C 0.635 176.767 176.117 0.024 0.000 1.059 6 I CA 2.910 64.235 61.300 0.041 0.000 1.317 6 I CB 0.766 38.809 38.000 0.072 0.000 1.037 6 I HN -0.434 7.785 8.210 0.015 0.000 0.398 7 D N -1.022 119.388 120.400 0.017 0.000 3.845 7 D HA -0.301 4.353 4.640 0.003 -0.013 0.227 7 D C -0.008 176.270 176.300 -0.037 0.000 1.092 7 D CA 1.032 55.029 54.000 -0.005 0.000 1.148 7 D CB -0.172 40.620 40.800 -0.015 0.000 0.803 7 D HN 0.138 8.419 8.370 0.024 0.103 0.395 8 M N 4.262 123.848 119.600 -0.024 0.000 3.596 8 M HA -0.151 4.197 4.480 -0.221 0.000 0.212 8 M C -0.551 175.689 176.300 -0.099 0.000 1.519 8 M CA 1.162 56.409 55.300 -0.088 0.000 1.670 8 M CB -0.785 31.828 32.600 0.020 0.000 1.113 8 M HN 0.253 8.549 8.290 0.010 0.000 0.565 9 K N -0.718 119.614 120.400 -0.114 0.000 3.099 9 K HA 0.165 4.441 4.320 -0.074 0.000 0.197 9 K C -0.952 175.598 176.600 -0.083 0.000 1.114 9 K CA -0.251 55.989 56.287 -0.079 0.000 1.024 9 K CB 0.897 33.373 32.500 -0.041 0.000 0.711 9 K HN 0.206 8.309 8.250 -0.129 0.070 0.432 10 R N -0.247 120.170 120.500 -0.137 0.000 3.029 10 R HA 0.289 4.596 4.340 -0.056 0.000 0.239 10 R C -1.438 174.796 176.300 -0.110 0.000 1.351 10 R CA -1.582 54.456 56.100 -0.103 0.000 1.052 10 R CB 1.899 32.141 30.300 -0.098 0.000 1.354 10 R HN -0.488 7.652 8.270 -0.216 0.000 0.499 11 Q N -0.362 119.402 119.800 -0.060 0.000 2.288 11 Q HA 0.030 4.349 4.340 -0.036 0.000 0.254 11 Q C -0.940 175.028 176.000 -0.052 0.000 0.932 11 Q CA 0.206 55.987 55.803 -0.037 0.000 0.902 11 Q CB 1.100 29.838 28.738 0.001 0.000 1.203 11 Q HN 0.198 8.449 8.270 -0.031 0.000 0.415 12 Q N 3.323 123.100 119.800 -0.039 0.000 2.327 12 Q HA 0.412 4.856 4.340 -0.032 -0.123 0.270 12 Q C -0.736 175.153 176.000 -0.184 0.000 1.022 12 Q CA -0.550 55.220 55.803 -0.055 0.000 0.773 12 Q CB 2.114 30.903 28.738 0.085 0.000 1.251 12 Q HN 0.299 8.558 8.270 -0.018 0.000 0.457 13 R N 4.170 124.469 120.500 -0.335 0.000 2.575 13 R HA 0.346 4.482 4.340 -0.339 0.000 0.293 13 R C -2.473 173.333 176.300 -0.823 0.000 0.983 13 R CA -1.793 54.042 56.100 -0.441 0.000 0.887 13 R CB 2.514 32.799 30.300 -0.024 0.000 1.184 13 R HN 0.906 9.061 8.270 -0.191 0.000 0.445 14 F N -0.234 119.255 119.950 -0.769 0.000 2.520 14 F HA 0.532 5.128 4.527 -0.164 -0.168 0.322 14 F C -0.917 174.423 175.800 -0.768 0.000 1.103 14 F CA -2.319 55.356 58.000 -0.541 0.000 0.926 14 F CB 2.472 41.255 39.000 -0.362 0.000 1.154 14 F HN 0.337 8.435 8.300 -0.335 0.000 0.453 15 F N -1.634 118.554 119.950 0.397 0.000 2.664 15 F HA 0.836 5.604 4.527 0.275 -0.076 0.317 15 F C -1.765 174.233 175.800 0.330 0.000 1.108 15 F CA -1.662 56.526 58.000 0.314 0.000 0.957 15 F CB 4.745 43.892 39.000 0.244 0.000 1.365 15 F HN 0.335 8.993 8.300 0.596 0.000 0.475 16 R N -2.213 118.549 120.500 0.438 0.000 2.707 16 R HA 1.022 5.647 4.340 0.098 -0.227 0.272 16 R C -2.348 174.058 176.300 0.176 0.000 1.011 16 R CA -1.061 55.135 56.100 0.160 0.000 0.893 16 R CB 4.617 34.925 30.300 0.014 0.000 1.233 16 R HN 1.003 9.431 8.270 0.437 0.105 0.464 17 I N -4.491 116.161 120.570 0.137 0.000 2.599 17 I HA 0.466 4.740 4.170 0.173 0.000 0.285 17 I C -2.434 173.839 176.117 0.259 0.000 1.168 17 I CA -2.875 58.551 61.300 0.210 0.000 1.060 17 I CB 2.521 40.645 38.000 0.206 0.000 1.249 17 I HN 0.220 8.435 8.210 0.008 0.000 0.442 18 P HA 0.435 4.870 4.420 -0.225 -0.149 0.274 18 P C -1.314 175.984 177.300 -0.002 0.000 1.504 18 P CA -0.827 62.272 63.100 -0.002 0.000 1.011 18 P CB -1.191 30.575 31.700 0.109 0.000 1.366 19 F N 2.826 122.643 119.950 -0.223 0.000 2.508 19 F HA 0.469 4.913 4.527 -0.138 0.000 0.325 19 F C -2.073 173.598 175.800 -0.216 0.000 1.090 19 F CA -2.828 55.070 58.000 -0.169 0.000 0.945 19 F CB 2.306 41.242 39.000 -0.107 0.000 1.156 19 F HN -0.118 8.083 8.300 -0.166 0.000 0.463 20 I N 1.566 122.035 120.570 -0.169 0.000 2.532 20 I HA -0.005 3.935 4.170 -0.384 0.000 0.292 20 I C 0.194 176.237 176.117 -0.123 0.000 1.014 20 I CA -0.891 60.269 61.300 -0.233 0.000 1.340 20 I CB 1.103 39.011 38.000 -0.154 0.000 1.422 20 I HN 0.191 8.388 8.210 -0.021 0.000 0.528 21 R N 5.406 125.823 120.500 -0.138 0.000 2.489 21 R HA 0.083 4.427 4.340 0.005 0.000 0.287 21 R C 0.034 176.236 176.300 -0.164 0.000 1.053 21 R CA -0.959 55.092 56.100 -0.082 0.000 1.036 21 R CB 0.132 30.377 30.300 -0.091 0.000 0.966 21 R HN -0.135 8.038 8.270 -0.161 0.000 0.432 22 P HA -0.231 4.057 4.420 -0.221 0.000 0.215 22 P C 0.676 177.400 177.300 -0.960 0.000 1.157 22 P CA 2.894 65.835 63.100 -0.266 0.000 0.868 22 P CB -0.002 31.724 31.700 0.043 0.000 0.788 23 A N -1.127 121.376 122.820 -0.527 0.000 1.859 23 A HA -0.355 3.752 4.320 -0.355 0.000 0.217 23 A C 1.606 178.824 177.584 -0.609 0.000 1.198 23 A CA 3.224 54.971 52.037 -0.483 0.000 0.629 23 A CB -0.580 18.361 19.000 -0.098 0.000 0.830 23 A HN 0.060 8.078 8.150 -0.221 0.000 0.446 24 D N -2.026 118.153 120.400 -0.367 0.000 2.178 24 D HA -0.319 4.218 4.640 -0.171 0.000 0.202 24 D C 2.407 178.534 176.300 -0.288 0.000 0.974 24 D CA 2.591 56.445 54.000 -0.244 0.000 0.841 24 D CB -0.856 39.854 40.800 -0.150 0.000 0.953 24 D HN -0.082 8.114 8.370 -0.289 0.000 0.478 25 Q N 1.106 120.660 119.800 -0.409 0.000 2.077 25 Q HA -0.376 3.860 4.340 -0.174 0.000 0.206 25 Q C 1.930 177.814 176.000 -0.193 0.000 0.989 25 Q CA 3.139 58.769 55.803 -0.289 0.000 0.853 25 Q CB -0.116 28.462 28.738 -0.267 0.000 0.907 25 Q HN 0.335 8.110 8.270 -0.474 0.211 0.418 26 Y N -4.616 115.683 120.300 -0.002 0.000 2.441 26 Y HA 0.037 4.586 4.550 -0.002 0.000 0.288 26 Y C 1.893 177.791 175.900 -0.002 0.000 1.118 26 Y CA -0.224 57.875 58.100 -0.002 0.000 1.215 26 Y CB -0.044 38.416 38.460 -0.001 0.000 1.118 26 Y HN -0.515 7.011 8.280 -1.256 0.000 0.547 27 K N -1.285 119.258 120.400 0.238 0.000 2.147 27 K HA -0.210 4.236 4.320 0.210 0.000 0.205 27 K C 0.097 176.738 176.600 0.067 0.000 1.049 27 K CA 2.097 58.486 56.287 0.169 0.000 0.936 27 K CB 0.283 32.857 32.500 0.123 0.000 0.722 27 K HN -0.462 7.800 8.250 0.021 0.000 0.446 28 D N -1.817 118.593 120.400 0.017 0.000 2.738 28 D HA 0.336 4.988 4.640 0.020 0.000 0.218 28 D C -2.103 174.190 176.300 -0.011 0.000 1.345 28 D CA -1.936 52.067 54.000 0.006 0.000 0.943 28 D CB 3.061 43.859 40.800 -0.003 0.000 1.514 28 D HN -0.655 7.683 8.370 -0.020 0.019 0.585 29 P HA -0.072 4.342 4.420 -0.011 0.000 0.223 29 P C -0.264 177.030 177.300 -0.011 0.000 1.151 29 P CA 1.518 64.615 63.100 -0.004 0.000 0.787 29 P CB 0.925 32.630 31.700 0.008 0.000 0.788 30 Q N -2.280 117.516 119.800 -0.007 0.000 2.226 30 Q HA -0.009 4.328 4.340 -0.005 0.000 0.199 30 Q C 1.177 177.170 176.000 -0.012 0.000 0.945 30 Q CA 1.877 57.677 55.803 -0.006 0.000 0.861 30 Q CB 0.353 29.092 28.738 0.002 0.000 0.953 30 Q HN -0.016 8.216 8.270 -0.003 0.036 0.490 31 N N -1.045 117.645 118.700 -0.015 0.000 3.091 31 N HA 0.041 4.772 4.740 -0.015 0.000 0.301 31 N C -1.320 174.165 175.510 -0.042 0.000 1.325 31 N CA 0.118 53.156 53.050 -0.021 0.000 1.143 31 N CB -0.959 37.520 38.487 -0.014 0.000 1.450 31 N HN 0.162 8.535 8.380 -0.011 0.000 0.542 32 K N -0.068 120.299 120.400 -0.054 0.000 2.602 32 K HA 0.196 4.457 4.320 -0.099 0.000 0.201 32 K C -0.803 175.735 176.600 -0.104 0.000 1.070 32 K CA -1.883 54.351 56.287 -0.088 0.000 1.026 32 K CB -1.367 31.076 32.500 -0.096 0.000 1.534 32 K HN -0.663 7.473 8.250 -0.043 0.088 0.560 33 K N 1.872 122.223 120.400 -0.082 0.000 2.543 33 K HA -0.285 3.982 4.320 -0.089 0.000 0.279 33 K C -0.085 176.369 176.600 -0.243 0.000 1.001 33 K CA 0.489 56.717 56.287 -0.099 0.000 1.088 33 K CB 0.080 32.576 32.500 -0.007 0.000 0.863 33 K HN 0.102 8.316 8.250 -0.059 0.000 0.488 34 K N 2.562 122.692 120.400 -0.451 0.000 2.234 34 K HA 0.067 3.990 4.320 -0.662 0.000 0.277 34 K C 0.214 175.928 176.600 -1.476 0.000 1.038 34 K CA -0.846 54.939 56.287 -0.837 0.000 0.888 34 K CB 0.810 32.831 32.500 -0.799 0.000 1.091 34 K HN 0.027 8.062 8.250 -0.358 0.000 0.467 35 G N 1.976 109.841 108.800 -1.558 0.000 2.322 35 G HA2 0.444 3.526 3.960 -1.665 0.000 0.309 35 G HA3 0.444 2.939 3.960 -2.443 0.000 0.309 35 G C -1.869 172.347 174.900 -1.140 0.000 1.121 35 G CA -0.956 43.047 45.100 -1.829 0.000 0.886 35 G HN -0.013 7.523 8.290 -1.256 0.000 0.447 36 W N 3.499 124.641 121.300 -0.264 0.000 2.349 36 W HA 0.196 4.930 4.660 -0.102 -0.136 0.309 36 W C -1.836 174.745 176.519 0.103 0.000 1.083 36 W CA -1.449 55.857 57.345 -0.066 0.000 1.224 36 W CB 2.057 31.577 29.460 0.099 0.000 1.256 36 W HN 0.838 9.013 8.180 -0.008 0.000 0.461 37 W N 5.634 126.969 121.300 0.058 0.000 2.361 37 W HA 0.238 5.104 4.660 0.344 0.000 0.314 37 W C -2.359 174.160 176.519 0.000 0.000 1.041 37 W CA -1.112 56.351 57.345 0.196 0.000 1.241 37 W CB 2.384 32.069 29.460 0.374 0.000 1.279 37 W HN 0.328 8.704 8.180 0.326 0.000 0.436 38 Y N 6.394 126.576 120.300 -0.197 0.000 2.468 38 Y HA 0.757 5.556 4.550 0.123 -0.175 0.342 38 Y C -1.435 174.227 175.900 -0.396 0.000 1.021 38 Y CA -2.684 55.340 58.100 -0.127 0.000 1.079 38 Y CB 3.250 41.682 38.460 -0.047 0.000 1.226 38 Y HN 0.214 8.540 8.280 0.077 0.000 0.460 39 A N -0.474 122.464 122.820 0.197 0.000 2.480 39 A HA 0.416 4.970 4.320 0.180 -0.126 0.289 39 A C -2.514 175.369 177.584 0.498 0.000 1.044 39 A CA -0.325 51.831 52.037 0.198 0.000 0.761 39 A CB 2.708 21.649 19.000 -0.100 0.000 1.289 39 A HN 0.737 9.166 8.150 0.466 0.000 0.401 40 H N 6.406 125.457 119.070 -0.032 0.000 2.818 40 H HA 0.511 5.061 4.556 -0.247 -0.143 0.269 40 H C -1.502 173.692 175.328 -0.223 0.000 1.277 40 H CA -2.756 53.087 56.048 -0.341 0.000 1.290 40 H CB 0.440 29.682 29.762 -0.866 0.000 1.479 40 H HN 0.311 8.506 8.280 0.036 0.107 0.507 41 F N 7.335 127.325 119.950 0.067 0.000 2.418 41 F HA -0.125 4.405 4.527 0.006 0.000 0.341 41 F C -1.563 174.181 175.800 -0.092 0.000 1.120 41 F CA 0.709 58.740 58.000 0.050 0.000 1.232 41 F CB 1.080 40.229 39.000 0.248 0.000 1.175 41 F HN 0.604 9.393 8.300 0.815 0.000 0.569 42 D N 2.041 122.484 120.400 0.072 0.000 2.471 42 D HA 0.637 5.470 4.640 -0.023 -0.206 0.245 42 D C 0.541 176.919 176.300 0.129 0.000 1.116 42 D CA -1.320 52.690 54.000 0.015 0.000 0.853 42 D CB 1.458 42.217 40.800 -0.068 0.000 1.123 42 D HN 0.212 8.602 8.370 0.109 0.046 0.540 43 G N 5.761 114.612 108.800 0.086 0.000 2.583 43 G HA2 -0.404 3.578 3.960 0.036 0.000 0.292 43 G HA3 -0.404 3.620 3.960 0.106 0.000 0.292 43 G C -2.302 172.612 174.900 0.023 0.000 1.203 43 G CA 0.673 45.816 45.100 0.072 0.000 0.987 43 G HN 0.104 8.307 8.290 0.050 0.117 0.554 44 P HA 0.086 4.303 4.420 -0.337 0.000 0.233 44 P C -1.190 175.743 177.300 -0.612 0.000 1.167 44 P CA 1.332 64.115 63.100 -0.528 0.000 0.770 44 P CB 0.361 31.515 31.700 -0.910 0.000 0.837 45 W N -4.158 117.225 121.300 0.138 0.000 3.583 45 W HA 0.252 5.043 4.660 0.218 0.000 0.376 45 W C -1.307 175.279 176.519 0.112 0.000 1.282 45 W CA -1.262 56.169 57.345 0.144 0.000 0.959 45 W CB 1.455 30.939 29.460 0.039 0.000 1.968 45 W HN -0.468 7.762 8.180 0.168 0.051 0.640 46 I N -2.413 118.227 120.570 0.118 0.000 2.865 46 I HA 0.148 4.191 4.170 -0.219 -0.004 0.302 46 I C -1.942 174.048 176.117 -0.211 0.000 1.140 46 I CA -2.255 58.861 61.300 -0.307 0.000 1.021 46 I CB 3.697 41.014 38.000 -1.138 0.000 1.233 46 I HN -0.124 8.218 8.210 0.220 0.000 0.427 47 A N 5.309 127.948 122.820 -0.303 0.000 2.340 47 A HA 0.260 4.490 4.320 -0.150 0.000 0.213 47 A C -1.547 175.887 177.584 -0.249 0.000 1.299 47 A CA -0.120 51.776 52.037 -0.235 0.000 0.994 47 A CB 3.248 22.119 19.000 -0.216 0.000 1.132 47 A HN 0.344 8.240 8.150 -0.425 0.000 0.519 48 R N -1.474 118.818 120.500 -0.346 0.000 2.561 48 R HA 0.376 4.616 4.340 -0.167 0.000 0.297 48 R C -2.458 173.796 176.300 -0.077 0.000 0.969 48 R CA -0.612 55.330 56.100 -0.264 0.000 0.879 48 R CB 3.914 33.898 30.300 -0.526 0.000 1.178 48 R HN -0.505 7.498 8.270 -0.445 0.000 0.445 49 Q N 4.868 124.699 119.800 0.052 0.000 2.315 49 Q HA 0.446 4.806 4.340 0.034 0.000 0.273 49 Q C -2.094 173.977 176.000 0.119 0.000 1.053 49 Q CA -0.500 55.344 55.803 0.068 0.000 0.817 49 Q CB 4.612 33.383 28.738 0.056 0.000 1.326 49 Q HN 0.353 8.651 8.270 0.048 0.000 0.423 50 M N 2.771 122.364 119.600 -0.012 0.000 2.277 50 M HA 0.663 5.451 4.480 0.267 -0.148 0.282 50 M C -2.300 174.042 176.300 0.068 0.000 1.074 50 M CA -0.176 55.166 55.300 0.069 0.000 0.954 50 M CB 4.586 37.101 32.600 -0.142 0.000 1.672 50 M HN 0.478 8.685 8.290 -0.138 0.000 0.471 51 E N 2.978 123.285 120.200 0.178 0.000 2.199 51 E HA 0.636 5.186 4.350 0.333 0.000 0.269 51 E C -1.797 174.973 176.600 0.283 0.000 0.899 51 E CA -1.456 55.115 56.400 0.284 0.000 0.772 51 E CB 4.419 34.326 29.700 0.345 0.000 1.155 51 E HN 0.697 9.050 8.360 0.188 0.120 0.408 52 L N 2.305 123.749 121.223 0.369 0.000 2.439 52 L HA 0.356 4.852 4.340 0.261 0.000 0.270 52 L C -2.185 174.891 176.870 0.344 0.000 0.972 52 L CA -0.489 54.559 54.840 0.348 0.000 0.836 52 L CB 2.448 44.728 42.059 0.369 0.000 1.255 52 L HN 0.462 8.957 8.230 0.443 0.000 0.404 53 H N 4.284 123.484 119.070 0.217 0.000 2.667 53 H HA 0.566 5.152 4.556 0.051 0.000 0.353 53 H C -1.421 173.975 175.328 0.114 0.000 1.072 53 H CA -1.776 54.335 56.048 0.104 0.000 1.214 53 H CB 4.204 33.977 29.762 0.019 0.000 1.600 53 H HN 0.061 8.526 8.280 0.308 0.000 0.527 54 P HA -0.206 4.338 4.420 0.207 0.000 0.218 54 P C -0.522 176.859 177.300 0.135 0.000 1.146 54 P CA 1.887 65.096 63.100 0.181 0.000 0.820 54 P CB 0.297 32.067 31.700 0.118 0.000 0.778 55 D N -6.375 114.110 120.400 0.141 0.000 2.417 55 D HA -0.023 4.650 4.640 0.055 0.000 0.207 55 D C -0.368 175.965 176.300 0.053 0.000 1.075 55 D CA -0.098 53.941 54.000 0.066 0.000 0.851 55 D CB 1.115 41.925 40.800 0.016 0.000 0.976 55 D HN 0.115 8.577 8.370 0.224 0.043 0.505 56 K N 0.890 121.352 120.400 0.104 0.000 2.358 56 K HA 0.544 4.890 4.320 0.044 0.000 0.260 56 K C -2.551 174.118 176.600 0.116 0.000 0.956 56 K CA -3.260 53.079 56.287 0.086 0.000 0.834 56 K CB 0.566 33.106 32.500 0.067 0.000 1.102 56 K HN -0.319 7.898 8.250 0.190 0.147 0.431 57 P HA 0.035 4.488 4.420 0.055 0.000 0.271 57 P C -2.281 175.060 177.300 0.068 0.000 1.228 57 P CA -0.736 62.396 63.100 0.054 0.000 0.797 57 P CB -0.431 31.280 31.700 0.018 0.000 0.914 58 P HA -0.067 4.574 4.420 0.086 -0.170 0.263 58 P C -0.802 176.514 177.300 0.027 0.000 1.276 58 P CA 0.282 63.406 63.100 0.041 0.000 0.986 58 P CB -0.250 31.441 31.700 -0.014 0.000 1.105 59 I N 5.918 126.536 120.570 0.080 0.000 2.372 59 I HA -0.166 4.005 4.170 0.001 0.000 0.298 59 I C -0.917 175.258 176.117 0.096 0.000 1.137 59 I CA -0.057 61.282 61.300 0.065 0.000 1.314 59 I CB -0.581 37.489 38.000 0.116 0.000 1.444 59 I HN 0.401 8.687 8.210 0.127 0.000 0.541 60 L N 8.141 129.374 121.223 0.017 0.000 2.278 60 L HA 0.106 4.707 4.340 0.435 0.000 0.287 60 L C -0.968 176.012 176.870 0.184 0.000 1.072 60 L CA -0.170 54.772 54.840 0.169 0.000 0.819 60 L CB -0.356 41.625 42.059 -0.131 0.000 1.176 60 L HN -0.276 7.899 8.230 -0.092 0.000 0.435 61 L N 3.089 124.572 121.223 0.433 0.000 2.333 61 L HA 0.344 4.936 4.340 0.420 0.000 0.269 61 L C -1.757 175.432 176.870 0.532 0.000 1.010 61 L CA -1.485 53.613 54.840 0.430 0.000 0.818 61 L CB 3.343 45.559 42.059 0.261 0.000 1.306 61 L HN 0.478 8.892 8.230 0.480 0.104 0.430 62 V N -6.470 113.727 119.914 0.471 0.000 3.114 62 V HA 0.450 4.673 4.120 0.172 0.000 0.308 62 V C -1.720 174.443 176.094 0.115 0.000 1.168 62 V CA -3.201 59.238 62.300 0.233 0.000 1.015 62 V CB 3.631 35.525 31.823 0.118 0.000 1.050 62 V HN -0.242 8.251 8.190 0.506 0.000 0.433 63 A N 0.427 123.262 122.820 0.025 0.000 2.445 63 A HA -0.063 4.266 4.320 0.015 0.000 0.242 63 A C 1.167 178.748 177.584 -0.005 0.000 1.075 63 A CA 1.158 53.194 52.037 -0.003 0.000 0.777 63 A CB 0.260 19.231 19.000 -0.049 0.000 1.013 63 A HN -0.370 7.777 8.150 -0.005 0.000 0.493 64 G N 3.730 112.527 108.800 -0.004 0.000 3.329 64 G HA2 -0.369 3.639 3.960 -0.020 0.000 0.220 64 G HA3 -0.369 3.722 3.960 -0.022 -0.144 0.220 64 G C -0.006 174.908 174.900 0.024 0.000 1.358 64 G CA 1.469 46.565 45.100 -0.008 0.000 0.856 64 G HN -0.099 8.401 8.290 -0.003 -0.212 0.551 65 K N 2.566 122.995 120.400 0.049 0.000 2.017 65 K HA -0.115 4.251 4.320 0.076 0.000 0.207 65 K C 0.346 177.031 176.600 0.141 0.000 1.035 65 K CA 2.339 58.687 56.287 0.102 0.000 0.947 65 K CB 0.936 33.522 32.500 0.143 0.000 0.749 65 K HN -0.316 7.873 8.250 0.034 0.081 0.443 66 D N -1.898 118.619 120.400 0.196 0.000 2.706 66 D HA 0.138 4.864 4.640 0.144 0.000 0.236 66 D C -0.264 176.117 176.300 0.134 0.000 1.231 66 D CA 0.158 54.263 54.000 0.175 0.000 0.828 66 D CB -0.069 40.865 40.800 0.224 0.000 1.015 66 D HN -0.552 7.959 8.370 0.235 0.000 0.484 67 D N -1.069 119.389 120.400 0.097 0.000 2.221 67 D HA -0.248 4.436 4.640 0.075 0.000 0.204 67 D C 0.649 177.002 176.300 0.089 0.000 0.982 67 D CA 3.107 57.152 54.000 0.076 0.000 0.857 67 D CB 0.137 40.963 40.800 0.043 0.000 0.934 67 D HN 0.269 8.594 8.370 0.088 0.098 0.475 68 M N -5.063 114.590 119.600 0.088 0.000 2.388 68 M HA -0.089 4.441 4.480 0.083 0.000 0.265 68 M C 1.048 177.411 176.300 0.106 0.000 1.088 68 M CA 1.968 57.320 55.300 0.086 0.000 1.134 68 M CB 0.401 33.043 32.600 0.070 0.000 1.384 68 M HN -0.151 8.160 8.290 0.086 0.031 0.447 69 E N -2.294 117.979 120.200 0.122 0.000 2.042 69 E HA -0.046 4.385 4.350 0.134 0.000 0.189 69 E C 0.915 177.634 176.600 0.198 0.000 0.974 69 E CA 0.927 57.416 56.400 0.147 0.000 0.806 69 E CB 1.194 30.978 29.700 0.140 0.000 0.769 69 E HN -0.499 7.810 8.360 0.119 0.122 0.451 70 M N -2.320 117.398 119.600 0.197 0.000 2.150 70 M HA -0.151 4.707 4.480 0.299 -0.199 0.278 70 M C 0.011 176.470 176.300 0.266 0.000 1.213 70 M CA 1.343 56.783 55.300 0.233 0.000 1.147 70 M CB 1.097 33.784 32.600 0.144 0.000 1.371 70 M HN -0.168 8.224 8.290 0.171 0.000 0.444 71 C N 1.446 120.962 119.300 0.360 0.000 2.590 71 C HA -0.134 4.541 4.460 0.358 0.000 0.411 71 C C 0.184 175.321 174.990 0.246 0.000 1.420 71 C CA 1.913 61.165 59.018 0.391 0.000 1.643 71 C CB -0.529 27.619 27.740 0.679 0.000 2.528 71 C HN 0.321 8.888 8.230 0.374 -0.113 0.606 72 E N 5.183 125.507 120.200 0.207 0.000 2.723 72 E HA 0.090 4.557 4.350 0.194 0.000 0.219 72 E C -1.642 175.064 176.600 0.177 0.000 1.060 72 E CA -1.107 55.400 56.400 0.179 0.000 1.291 72 E CB -0.292 29.487 29.700 0.131 0.000 1.265 72 E HN 0.171 8.641 8.360 0.183 0.000 0.438 73 K N -2.507 118.029 120.400 0.227 0.000 2.535 73 K HA 0.239 4.626 4.320 0.113 0.000 0.251 73 K C -1.102 175.617 176.600 0.197 0.000 0.942 73 K CA -1.519 54.860 56.287 0.154 0.000 0.798 73 K CB 1.311 33.851 32.500 0.066 0.000 1.267 73 K HN -0.505 7.857 8.250 0.313 0.076 0.434 74 N N 1.407 120.130 118.700 0.039 0.000 2.237 74 N HA -0.191 4.724 4.740 0.024 -0.161 0.222 74 N C 1.869 177.300 175.510 -0.131 0.000 1.311 74 N CA 0.971 53.978 53.050 -0.072 0.000 0.880 74 N CB 0.301 38.610 38.487 -0.296 0.000 1.106 74 N HN 0.403 8.776 8.380 -0.012 0.000 0.435 75 L N 1.266 122.358 121.223 -0.218 0.000 2.010 75 L HA -0.417 3.449 4.340 -0.789 0.000 0.219 75 L C 1.748 178.408 176.870 -0.351 0.000 1.077 75 L CA 4.213 58.803 54.840 -0.416 0.000 0.773 75 L CB -0.800 41.107 42.059 -0.253 0.000 0.892 75 L HN 0.199 8.337 8.230 -0.152 0.000 0.436 76 E N -4.293 115.768 120.200 -0.232 0.000 2.152 76 E HA -0.283 3.952 4.350 -0.191 0.000 0.192 76 E C 2.694 179.191 176.600 -0.171 0.000 0.983 76 E CA 2.759 59.048 56.400 -0.185 0.000 0.818 76 E CB -0.242 29.375 29.700 -0.140 0.000 0.758 76 E HN -0.252 7.982 8.360 -0.209 0.000 0.467 77 E N -3.580 116.526 120.200 -0.157 0.000 2.435 77 E HA -0.116 4.170 4.350 -0.108 0.000 0.195 77 E C 1.078 177.602 176.600 -0.125 0.000 1.029 77 E CA 1.364 57.694 56.400 -0.117 0.000 0.865 77 E CB -0.625 29.027 29.700 -0.078 0.000 0.833 77 E HN 0.189 8.335 8.360 -0.166 0.114 0.510 78 T N -2.018 112.423 114.554 -0.189 0.000 2.643 78 T HA -0.153 4.126 4.350 -0.119 0.000 0.256 78 T C 1.023 175.577 174.700 -0.243 0.000 1.061 78 T CA 1.969 63.942 62.100 -0.212 0.000 1.163 78 T CB 0.683 69.320 68.868 -0.385 0.000 0.865 78 T HN -0.136 7.781 8.240 -0.242 0.178 0.407 79 G N -0.148 108.486 108.800 -0.278 0.000 2.428 79 G HA2 -0.298 3.545 3.960 -0.194 0.000 0.199 79 G HA3 -0.298 3.529 3.960 -0.220 0.000 0.199 79 G C 0.463 175.220 174.900 -0.238 0.000 1.005 79 G CA 0.257 45.218 45.100 -0.231 0.000 0.671 79 G HN -0.557 7.533 8.290 -0.334 0.000 0.485 80 L N -0.194 120.846 121.223 -0.304 0.000 2.079 80 L HA -0.304 3.952 4.340 -0.140 0.000 0.210 80 L C 0.983 177.697 176.870 -0.259 0.000 1.081 80 L CA 2.933 57.621 54.840 -0.253 0.000 0.752 80 L CB -0.907 40.991 42.059 -0.268 0.000 0.896 80 L HN -0.194 7.762 8.230 -0.354 0.061 0.433 81 T N -4.377 109.940 114.554 -0.395 0.000 2.777 81 T HA -0.275 3.997 4.350 -0.129 0.000 0.266 81 T C 1.723 176.358 174.700 -0.107 0.000 1.040 81 T CA 2.812 64.772 62.100 -0.234 0.000 1.141 81 T CB 0.018 68.724 68.868 -0.270 0.000 0.868 81 T HN -0.202 7.717 8.240 -0.507 0.017 0.444 82 R N -0.499 119.924 120.500 -0.129 0.000 2.148 82 R HA -0.172 4.129 4.340 -0.066 0.000 0.227 82 R C 0.677 176.944 176.300 -0.055 0.000 1.103 82 R CA 1.658 57.708 56.100 -0.084 0.000 0.983 82 R CB -0.282 29.960 30.300 -0.096 0.000 0.874 82 R HN 0.089 8.165 8.270 -0.179 0.087 0.451 83 K N -0.610 119.755 120.400 -0.058 0.000 2.170 83 K HA -0.175 4.126 4.320 -0.031 0.000 0.241 83 K C 0.712 177.316 176.600 0.006 0.000 1.071 83 K CA 0.552 56.824 56.287 -0.026 0.000 0.822 83 K CB 0.448 32.938 32.500 -0.017 0.000 1.097 83 K HN -0.585 7.482 8.250 -0.090 0.129 0.522 84 R N 0.073 120.586 120.500 0.022 0.000 3.235 84 R HA -0.047 4.310 4.340 0.028 0.000 0.232 84 R C 0.216 176.551 176.300 0.058 0.000 1.475 84 R CA -0.337 55.784 56.100 0.034 0.000 1.405 84 R CB -1.783 28.534 30.300 0.029 0.000 1.266 84 R HN 0.217 8.499 8.270 0.020 0.000 0.650 85 G N 1.990 110.834 108.800 0.073 0.000 2.473 85 G HA2 -0.243 3.787 3.960 0.116 0.000 0.289 85 G HA3 -0.243 3.770 3.960 0.087 0.000 0.289 85 G C -0.745 174.242 174.900 0.145 0.000 1.084 85 G CA 0.205 45.367 45.100 0.104 0.000 1.215 85 G HN -0.234 8.057 8.290 0.064 0.037 0.527 86 A N -1.461 121.477 122.820 0.198 0.000 2.123 86 A HA -0.003 4.444 4.320 0.212 0.000 0.214 86 A C -0.082 177.747 177.584 0.410 0.000 1.152 86 A CA 0.211 52.410 52.037 0.271 0.000 0.728 86 A CB 0.979 20.114 19.000 0.225 0.000 0.814 86 A HN 0.006 8.268 8.150 0.187 0.000 0.464 87 E N -3.305 117.136 120.200 0.402 0.000 2.461 87 E HA 0.126 4.681 4.350 -0.002 -0.206 0.263 87 E C 0.382 177.056 176.600 0.124 0.000 1.143 87 E CA 2.137 58.643 56.400 0.177 0.000 0.994 87 E CB 0.747 30.488 29.700 0.069 0.000 0.973 87 E HN -0.359 8.176 8.360 0.360 0.040 0.457 88 I N -3.493 117.105 120.570 0.046 0.000 3.458 88 I HA 0.341 4.553 4.170 0.069 0.000 0.316 88 I C -2.501 173.583 176.117 -0.055 0.000 1.202 88 I CA -1.594 59.746 61.300 0.067 0.000 0.929 88 I CB 3.220 41.331 38.000 0.185 0.000 1.340 88 I HN 0.476 8.574 8.210 -0.057 0.078 0.481 89 L N -1.619 119.545 121.223 -0.098 0.000 2.343 89 L HA 0.506 4.655 4.340 -0.318 0.000 0.275 89 L C -0.252 176.370 176.870 -0.413 0.000 1.056 89 L CA -2.443 52.247 54.840 -0.250 0.000 0.804 89 L CB -0.379 41.589 42.059 -0.153 0.000 1.203 89 L HN -0.027 8.188 8.230 -0.026 0.000 0.440 90 P HA -0.110 3.710 4.420 -1.000 0.000 0.223 90 P C 0.898 178.010 177.300 -0.312 0.000 1.151 90 P CA 1.964 64.582 63.100 -0.804 0.000 0.787 90 P CB 0.261 31.407 31.700 -0.924 0.000 0.788 91 R N -2.332 118.034 120.500 -0.223 0.000 2.075 91 R HA -0.258 4.022 4.340 -0.100 0.000 0.232 91 R C 1.865 178.121 176.300 -0.074 0.000 1.126 91 R CA 2.810 58.839 56.100 -0.118 0.000 0.963 91 R CB -1.700 28.540 30.300 -0.100 0.000 0.858 91 R HN 0.322 8.397 8.270 -0.256 0.041 0.435 92 Q N -0.985 118.771 119.800 -0.073 0.000 2.046 92 Q HA -0.281 4.012 4.340 -0.079 0.000 0.200 92 Q C 2.177 178.133 176.000 -0.074 0.000 0.975 92 Q CA 2.870 58.633 55.803 -0.066 0.000 0.836 92 Q CB -0.307 28.410 28.738 -0.034 0.000 0.896 92 Q HN -0.642 7.570 8.270 -0.096 0.000 0.428 93 F N 1.935 121.782 119.950 -0.170 0.000 2.069 93 F HA -0.318 4.082 4.527 -0.212 0.000 0.298 93 F C 2.168 177.910 175.800 -0.096 0.000 1.113 93 F CA 3.454 61.355 58.000 -0.165 0.000 1.214 93 F CB 0.192 39.108 39.000 -0.139 0.000 0.978 93 F HN -0.660 7.687 8.300 0.079 0.000 0.474 94 E N -2.373 117.960 120.200 0.222 0.000 2.274 94 E HA -0.328 4.255 4.350 0.389 0.000 0.194 94 E C 2.541 179.221 176.600 0.133 0.000 0.996 94 E CA 3.332 59.865 56.400 0.221 0.000 0.840 94 E CB -0.379 29.391 29.700 0.116 0.000 0.772 94 E HN -0.198 8.250 8.360 0.146 0.000 0.491 95 E N 0.128 120.344 120.200 0.026 0.000 2.031 95 E HA -0.242 4.103 4.350 -0.008 0.000 0.193 95 E C 2.628 179.206 176.600 -0.038 0.000 0.994 95 E CA 2.880 59.266 56.400 -0.022 0.000 0.800 95 E CB -0.347 29.313 29.700 -0.067 0.000 0.752 95 E HN -0.516 7.693 8.360 0.004 0.153 0.447 96 I N -1.264 119.250 120.570 -0.094 0.000 2.500 96 I HA -0.209 3.889 4.170 -0.121 0.000 0.252 96 I C 1.684 177.801 176.117 -0.000 0.000 1.142 96 I CA 1.245 62.471 61.300 -0.123 0.000 1.451 96 I CB -1.179 36.645 38.000 -0.292 0.000 1.093 96 I HN -0.431 7.695 8.210 -0.140 0.000 0.430 97 W N 0.715 121.897 121.300 -0.197 0.000 2.321 97 W HA -0.598 3.985 4.660 -0.128 0.000 0.306 97 W C 1.483 177.973 176.519 -0.047 0.000 1.217 97 W CA 3.468 60.754 57.345 -0.098 0.000 1.257 97 W CB 0.331 29.808 29.460 0.029 0.000 1.145 97 W HN 0.098 8.308 8.180 0.163 0.068 0.509 98 E N -3.067 117.173 120.200 0.067 0.000 2.190 98 E HA -0.189 4.104 4.350 -0.095 0.000 0.191 98 E C 2.050 178.610 176.600 -0.067 0.000 0.978 98 E CA 1.890 58.270 56.400 -0.032 0.000 0.839 98 E CB -0.098 29.610 29.700 0.015 0.000 0.787 98 E HN -0.553 7.882 8.360 0.140 0.010 0.473 99 R N -1.471 118.995 120.500 -0.057 0.000 2.159 99 R HA -0.260 4.043 4.340 -0.062 0.000 0.237 99 R C 0.858 177.105 176.300 -0.087 0.000 1.131 99 R CA 2.568 58.625 56.100 -0.071 0.000 0.982 99 R CB 0.192 30.444 30.300 -0.081 0.000 0.868 99 R HN -0.437 7.717 8.270 -0.034 0.095 0.453 100 C N -4.777 114.453 119.300 -0.117 0.000 3.162 100 C HA 0.214 4.613 4.460 -0.100 0.000 0.253 100 C C 0.526 175.415 174.990 -0.169 0.000 1.906 100 C CA 0.386 59.325 59.018 -0.132 0.000 1.580 100 C CB 2.657 30.315 27.740 -0.137 0.000 1.529 100 C HN -0.325 7.801 8.230 -0.126 0.028 0.769 101 G N -2.337 106.299 108.800 -0.272 0.000 4.820 101 G HA2 -0.007 3.809 3.960 -0.240 0.000 0.223 101 G HA3 -0.007 3.827 3.960 -0.209 0.000 0.223 101 G C -0.082 174.531 174.900 -0.478 0.000 1.029 101 G CA 0.313 45.240 45.100 -0.287 0.000 1.144 101 G HN -0.471 7.611 8.290 -0.347 0.000 0.618 102 G N 1.767 110.001 108.800 -0.943 0.000 2.421 102 G HA2 -0.282 2.826 3.960 -1.420 0.000 0.216 102 G HA3 -0.282 1.259 3.960 -4.032 0.000 0.216 102 G C 0.288 174.608 174.900 -0.968 0.000 1.171 102 G CA 2.106 46.090 45.100 -1.860 0.000 0.775 102 G HN 0.570 8.264 8.290 -0.843 0.091 0.543 103 I N 1.442 121.614 120.570 -0.663 0.000 2.194 103 I HA -0.591 3.597 4.170 0.029 0.000 0.246 103 I C 1.812 177.867 176.117 -0.104 0.000 1.093 103 I CA 3.483 64.687 61.300 -0.160 0.000 1.355 103 I CB -0.500 37.463 38.000 -0.063 0.000 1.046 103 I HN -0.790 6.969 8.210 -0.752 0.000 0.413 104 Q N -1.492 118.228 119.800 -0.133 0.000 2.084 104 Q HA -0.389 3.925 4.340 -0.044 0.000 0.202 104 Q C 2.201 178.201 176.000 -0.001 0.000 0.978 104 Q CA 3.912 59.678 55.803 -0.061 0.000 0.844 104 Q CB -0.771 27.927 28.738 -0.066 0.000 0.898 104 Q HN -0.060 8.081 8.270 -0.203 0.007 0.426 105 Y N 0.900 121.108 120.300 -0.153 0.000 2.181 105 Y HA -0.328 4.184 4.550 -0.063 0.000 0.288 105 Y C 1.683 177.578 175.900 -0.008 0.000 1.146 105 Y CA 2.219 60.267 58.100 -0.087 0.000 1.164 105 Y CB -0.179 38.207 38.460 -0.124 0.000 0.982 105 Y HN -0.566 7.619 8.280 -0.029 0.077 0.515 106 L N -0.688 120.430 121.223 -0.174 0.000 2.056 106 L HA -0.552 3.560 4.340 -0.379 0.000 0.207 106 L C 2.158 178.958 176.870 -0.117 0.000 1.078 106 L CA 3.073 57.807 54.840 -0.177 0.000 0.749 106 L CB -0.254 41.851 42.059 0.076 0.000 0.901 106 L HN 0.480 8.611 8.230 -0.046 0.071 0.433 107 Q N -2.227 117.539 119.800 -0.056 0.000 2.226 107 Q HA -0.404 3.919 4.340 -0.028 0.000 0.204 107 Q C 2.687 178.663 176.000 -0.040 0.000 0.975 107 Q CA 3.474 59.256 55.803 -0.035 0.000 0.866 107 Q CB -0.416 28.310 28.738 -0.019 0.000 0.915 107 Q HN 0.532 8.667 8.270 -0.040 0.110 0.440 108 S N -0.007 115.666 115.700 -0.045 0.000 2.345 108 S HA -0.208 4.256 4.470 -0.009 0.000 0.219 108 S C 1.728 176.302 174.600 -0.043 0.000 1.031 108 S CA 3.135 61.323 58.200 -0.020 0.000 0.984 108 S CB -0.195 63.025 63.200 0.033 0.000 0.874 108 S HN -0.391 7.759 8.310 -0.052 0.129 0.451 109 A N 2.264 125.017 122.820 -0.112 0.000 1.968 109 A HA -0.040 4.247 4.320 -0.055 0.000 0.217 109 A C 2.526 180.061 177.584 -0.081 0.000 1.169 109 A CA 2.602 54.573 52.037 -0.110 0.000 0.638 109 A CB -0.537 18.332 19.000 -0.218 0.000 0.812 109 A HN -0.457 7.579 8.150 -0.191 0.000 0.446 110 I N -1.015 119.504 120.570 -0.084 0.000 2.163 110 I HA -0.593 3.546 4.170 -0.052 0.000 0.243 110 I C 2.156 178.253 176.117 -0.033 0.000 1.085 110 I CA 4.260 65.529 61.300 -0.052 0.000 1.347 110 I CB -0.020 37.956 38.000 -0.041 0.000 1.044 110 I HN 0.607 8.625 8.210 -0.107 0.128 0.408 111 E N -2.388 117.796 120.200 -0.027 0.000 2.107 111 E HA -0.231 4.111 4.350 -0.014 0.000 0.191 111 E C 1.510 178.101 176.600 -0.014 0.000 0.982 111 E CA 2.176 58.566 56.400 -0.017 0.000 0.809 111 E CB -0.270 29.423 29.700 -0.012 0.000 0.756 111 E HN -0.457 7.883 8.360 -0.032 0.000 0.459 112 S N -3.144 112.547 115.700 -0.016 0.000 2.561 112 S HA -0.127 4.339 4.470 -0.006 0.000 0.225 112 S C 0.172 174.764 174.600 -0.013 0.000 0.977 112 S CA 0.833 59.027 58.200 -0.010 0.000 0.926 112 S CB 0.901 64.099 63.200 -0.004 0.000 0.769 112 S HN -0.488 7.734 8.310 -0.022 0.075 0.533 113 R N -3.874 116.614 120.500 -0.020 0.000 3.656 113 R HA -0.316 4.009 4.340 -0.025 0.000 0.297 113 R C -0.825 175.461 176.300 -0.023 0.000 1.166 113 R CA 1.365 57.452 56.100 -0.021 0.000 0.799 113 R CB -3.690 26.600 30.300 -0.015 0.000 1.285 113 R HN -0.106 7.950 8.270 -0.024 0.199 0.477 114 Q N -4.224 115.558 119.800 -0.029 0.000 2.402 114 Q HA 0.158 4.487 4.340 -0.017 0.000 0.231 114 Q C 0.513 176.488 176.000 -0.042 0.000 0.888 114 Q CA 1.136 56.924 55.803 -0.025 0.000 0.938 114 Q CB 1.346 30.079 28.738 -0.008 0.000 1.086 114 Q HN 0.323 8.434 8.270 -0.036 0.137 0.543 115 A N -1.208 121.569 122.820 -0.072 0.000 2.076 115 A HA -0.229 4.019 4.320 -0.119 0.000 0.220 115 A C -0.205 177.342 177.584 -0.061 0.000 1.160 115 A CA 1.387 53.367 52.037 -0.095 0.000 0.653 115 A CB 0.263 19.193 19.000 -0.118 0.000 0.801 115 A HN -0.739 7.235 8.150 -0.072 0.132 0.455 116 R N -5.807 114.664 120.500 -0.049 0.000 2.650 116 R HA -0.241 4.073 4.340 -0.043 0.000 0.315 116 R C -2.868 173.408 176.300 -0.041 0.000 0.986 116 R CA -1.039 55.033 56.100 -0.046 0.000 0.744 116 R CB -1.006 29.261 30.300 -0.054 0.000 2.072 116 R HN 0.229 8.425 8.270 -0.046 0.047 0.477 117 P HA -0.158 4.255 4.420 -0.012 0.000 0.247 117 P C -0.612 176.683 177.300 -0.009 0.000 1.147 117 P CA 0.894 63.985 63.100 -0.015 0.000 0.964 117 P CB -0.577 31.117 31.700 -0.010 0.000 0.944 118 T N 3.557 118.111 114.554 0.001 0.000 3.182 118 T HA 0.036 4.385 4.350 -0.001 0.000 0.244 118 T C -0.045 174.720 174.700 0.109 0.000 0.981 118 T CA 1.237 63.346 62.100 0.015 0.000 1.182 118 T CB 1.619 70.474 68.868 -0.022 0.000 1.043 118 T HN -0.086 8.152 8.240 -0.003 0.000 0.424 119 Y N 0.200 120.451 120.300 -0.082 0.000 3.004 119 Y HA -0.031 4.499 4.550 -0.033 0.000 0.236 119 Y C -1.144 174.730 175.900 -0.043 0.000 1.097 119 Y CA 1.791 59.852 58.100 -0.065 0.000 1.351 119 Y CB 0.140 38.536 38.460 -0.108 0.000 1.406 119 Y HN -0.301 8.015 8.280 0.060 0.000 0.460 120 A N 0.167 122.869 122.820 -0.197 0.000 1.908 120 A HA -0.420 3.667 4.320 -0.388 0.000 0.218 120 A C 1.305 178.829 177.584 -0.101 0.000 1.181 120 A CA 4.127 56.021 52.037 -0.239 0.000 0.627 120 A CB -0.625 18.267 19.000 -0.179 0.000 0.818 120 A HN 0.693 8.773 8.150 -0.116 0.000 0.445 121 T N -2.310 112.218 114.554 -0.044 0.000 2.684 121 T HA -0.448 3.904 4.350 0.003 0.000 0.267 121 T C 1.453 176.149 174.700 -0.007 0.000 1.036 121 T CA 3.746 65.838 62.100 -0.012 0.000 1.148 121 T CB -0.612 68.248 68.868 -0.013 0.000 0.863 121 T HN 0.066 8.273 8.240 -0.043 0.007 0.436 122 A N 1.632 124.453 122.820 0.002 0.000 1.877 122 A HA -0.182 4.152 4.320 0.023 0.000 0.216 122 A C 2.428 180.009 177.584 -0.005 0.000 1.186 122 A CA 2.931 54.982 52.037 0.023 0.000 0.620 122 A CB -1.020 18.029 19.000 0.082 0.000 0.822 122 A HN -0.053 8.105 8.150 0.013 0.000 0.443 123 M N -1.244 118.308 119.600 -0.081 0.000 2.202 123 M HA -0.299 4.143 4.480 -0.062 0.000 0.262 123 M C 2.399 178.676 176.300 -0.037 0.000 1.063 123 M CA 1.910 57.141 55.300 -0.114 0.000 1.097 123 M CB -0.909 31.498 32.600 -0.322 0.000 1.382 123 M HN 0.038 8.246 8.290 -0.137 0.000 0.413 124 L N 0.854 122.072 121.223 -0.009 0.000 2.027 124 L HA -0.471 3.912 4.340 0.072 0.000 0.206 124 L C 1.738 178.624 176.870 0.028 0.000 1.074 124 L CA 3.939 58.805 54.840 0.043 0.000 0.745 124 L CB -0.269 41.832 42.059 0.071 0.000 0.898 124 L HN 0.575 8.556 8.230 -0.030 0.231 0.433 125 Q N -2.437 117.372 119.800 0.016 0.000 2.152 125 Q HA -0.442 3.905 4.340 0.013 0.000 0.206 125 Q C 2.177 178.186 176.000 0.014 0.000 0.985 125 Q CA 2.675 58.486 55.803 0.014 0.000 0.863 125 Q CB -0.709 28.037 28.738 0.013 0.000 0.904 125 Q HN 0.137 8.337 8.270 0.011 0.076 0.422 126 N N -2.642 116.067 118.700 0.014 0.000 2.300 126 N HA -0.092 4.657 4.740 0.014 0.000 0.179 126 N C 2.297 177.816 175.510 0.015 0.000 1.016 126 N CA 1.761 54.819 53.050 0.014 0.000 0.876 126 N CB 0.231 38.728 38.487 0.016 0.000 0.979 126 N HN -0.499 7.792 8.380 0.012 0.096 0.432 127 L N 0.185 121.420 121.223 0.020 0.000 2.551 127 L HA -0.062 4.292 4.340 0.022 0.000 0.228 127 L C 1.019 177.905 176.870 0.026 0.000 1.153 127 L CA 1.673 56.530 54.840 0.029 0.000 0.851 127 L CB -0.092 41.999 42.059 0.054 0.000 0.959 127 L HN -0.057 7.979 8.230 0.019 0.206 0.451 128 L N -2.542 118.693 121.223 0.020 0.000 2.240 128 L HA -0.218 4.130 4.340 0.013 0.000 0.211 128 L C 0.073 176.948 176.870 0.008 0.000 1.106 128 L CA 1.145 55.992 54.840 0.013 0.000 0.793 128 L CB 0.104 42.169 42.059 0.010 0.000 0.927 128 L HN -0.138 7.913 8.230 0.019 0.190 0.446 129 K N 0.000 120.405 120.400 0.008 0.000 2.780 129 K HA 0.000 4.322 4.320 0.003 0.000 0.191 129 K CA 0.000 56.290 56.287 0.005 0.000 0.838 129 K CB 0.000 32.503 32.500 0.005 0.000 1.064 129 K HN 0.000 8.227 8.250 0.010 0.029 0.543