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 1q3t_1_A DATA FIRST_RESID 14 DATA SEQUENCE MKTIQIAIDG PASSGKSTVA KIIAKDFGFT YLDTGAMYRA ATYMALKNQL DATA SEQUENCE GVEEVEALLA LLDQHPISFG RSETGDQLVF VGDVDITHPI RENEVTNHVS DATA SEQUENCE AIAAIPEVRE KLVSLQQEIA QQGGIVMDGR DIGTVVLPQA ELKIFLVASV DATA SEQUENCE DERAERRYKE NIAKGIETDL ETLKKEIAAR DYKDSHRETS PLKQAEDAVY DATA SEQUENCE LDTTGLNIQE VVEKIKAEAE KRM 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 14 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 14 M C 0.000 176.315 176.300 0.025 0.000 1.140 14 M CA 0.000 55.300 55.300 0.001 0.000 0.988 14 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 15 K N -1.146 119.274 120.400 0.033 0.000 11.134 15 K HA -0.296 4.045 4.320 0.036 0.000 0.527 15 K C -0.497 176.149 176.600 0.077 0.000 0.391 15 K CA 1.878 58.188 56.287 0.039 0.000 1.928 15 K CB -0.895 31.613 32.500 0.014 0.000 0.781 15 K HN 0.361 8.626 8.250 0.026 0.000 1.243 16 T N -2.386 112.202 114.554 0.057 0.000 3.168 16 T HA 0.169 4.644 4.350 0.209 0.000 0.373 16 T C -1.706 172.924 174.700 -0.116 0.000 1.681 16 T CA -0.365 61.762 62.100 0.044 0.000 1.135 16 T CB 2.426 71.308 68.868 0.023 0.000 1.477 16 T HN -0.113 8.113 8.240 0.023 0.028 0.480 17 I N -4.298 116.043 120.570 -0.380 0.000 2.841 17 I HA 0.342 4.358 4.170 -0.257 0.000 0.298 17 I C -1.885 173.829 176.117 -0.672 0.000 1.304 17 I CA -2.051 59.006 61.300 -0.406 0.000 1.019 17 I CB 2.430 40.288 38.000 -0.237 0.000 1.282 17 I HN -0.139 7.677 8.210 -0.670 -0.008 0.432 18 Q N 1.281 120.857 119.800 -0.375 0.000 2.312 18 Q HA 0.377 4.757 4.340 -0.386 -0.271 0.236 18 Q C -0.497 175.374 176.000 -0.215 0.000 0.965 18 Q CA -0.052 55.567 55.803 -0.307 0.000 0.894 18 Q CB 1.636 30.267 28.738 -0.178 0.000 1.225 18 Q HN 0.406 8.523 8.270 -0.254 0.000 0.478 19 I N 1.370 121.860 120.570 -0.134 0.000 2.563 19 I HA 0.436 4.788 4.170 -0.005 -0.185 0.276 19 I C -1.790 174.311 176.117 -0.026 0.000 1.074 19 I CA -1.153 60.136 61.300 -0.019 0.000 1.124 19 I CB 0.966 39.031 38.000 0.109 0.000 1.225 19 I HN 0.796 8.831 8.210 -0.146 0.087 0.482 20 A N 8.284 131.089 122.820 -0.024 0.000 2.306 20 A HA 0.970 5.501 4.320 -0.053 -0.243 0.314 20 A C -2.201 175.382 177.584 -0.001 0.000 1.164 20 A CA -2.515 49.506 52.037 -0.027 0.000 0.822 20 A CB 3.174 22.160 19.000 -0.023 0.000 1.130 20 A HN 0.857 8.996 8.150 -0.017 0.000 0.496 21 I N 1.666 122.225 120.570 -0.019 0.000 2.533 21 I HA 0.966 5.375 4.170 0.004 -0.236 0.290 21 I C -2.575 173.507 176.117 -0.060 0.000 1.056 21 I CA -1.757 59.529 61.300 -0.024 0.000 1.057 21 I CB 3.309 41.289 38.000 -0.034 0.000 1.240 21 I HN -0.211 7.975 8.210 -0.041 0.000 0.423 22 D N 7.236 127.576 120.400 -0.100 0.000 2.654 22 D HA 0.920 5.659 4.640 -0.151 -0.190 0.255 22 D C -1.387 174.459 176.300 -0.756 0.000 1.101 22 D CA -1.884 51.985 54.000 -0.218 0.000 1.116 22 D CB 4.518 45.361 40.800 0.072 0.000 1.348 22 D HN 0.596 8.932 8.370 -0.057 0.000 0.609 23 G N -3.964 104.287 108.800 -0.915 0.000 2.350 23 G HA2 -0.094 2.497 3.960 -2.283 0.000 0.305 23 G HA3 -0.094 3.531 3.960 -0.898 -0.204 0.305 23 G C -2.522 172.138 174.900 -0.400 0.000 1.479 23 G CA -0.165 44.250 45.100 -1.142 0.000 0.949 23 G HN -0.307 7.703 8.290 -0.467 0.000 0.651 24 P HA -0.084 4.340 4.420 0.006 0.000 0.220 24 P C -1.120 176.148 177.300 -0.054 0.000 1.148 24 P CA 1.596 64.669 63.100 -0.045 0.000 0.803 24 P CB 0.552 32.261 31.700 0.015 0.000 0.782 25 A N -4.363 118.400 122.820 -0.094 0.000 1.519 25 A HA 0.161 4.456 4.320 -0.042 0.000 0.210 25 A C -1.814 175.721 177.584 -0.081 0.000 1.889 25 A CA -0.202 51.799 52.037 -0.061 0.000 1.478 25 A CB 1.424 20.407 19.000 -0.029 0.000 1.432 25 A HN -0.164 7.865 8.150 -0.151 0.031 0.340 26 S N -1.446 114.186 115.700 -0.113 0.000 3.179 26 S HA -0.202 4.190 4.470 -0.131 0.000 0.739 26 S C -0.179 174.387 174.600 -0.057 0.000 0.754 26 S CA 0.674 58.809 58.200 -0.110 0.000 1.436 26 S CB -1.099 62.026 63.200 -0.125 0.000 1.035 26 S HN 0.025 8.261 8.310 -0.124 0.000 0.743 27 S N 2.974 118.646 115.700 -0.047 0.000 2.618 27 S HA 0.037 4.496 4.470 -0.018 0.000 0.242 27 S C -0.493 174.096 174.600 -0.019 0.000 0.972 27 S CA -0.160 58.026 58.200 -0.024 0.000 1.004 27 S CB -0.306 62.884 63.200 -0.017 0.000 0.778 27 S HN 0.474 8.749 8.310 -0.058 0.000 0.459 28 G N -0.751 108.037 108.800 -0.021 0.000 5.540 28 G HA2 0.115 4.073 3.960 -0.004 0.000 0.197 28 G HA3 0.115 4.068 3.960 -0.012 0.000 0.197 28 G C -0.352 174.548 174.900 0.001 0.000 0.747 28 G CA 0.334 45.428 45.100 -0.009 0.000 0.706 28 G HN -0.405 7.768 8.290 -0.031 0.099 0.292 29 K N -0.260 120.144 120.400 0.005 0.000 2.098 29 K HA -0.251 4.078 4.320 0.014 0.000 0.203 29 K C 1.087 177.745 176.600 0.096 0.000 1.051 29 K CA 2.858 59.161 56.287 0.027 0.000 0.957 29 K CB -0.374 32.129 32.500 0.005 0.000 0.738 29 K HN -0.350 7.899 8.250 -0.002 0.000 0.447 30 S N 0.473 116.233 115.700 0.099 0.000 2.343 30 S HA -0.177 4.470 4.470 0.294 0.000 0.219 30 S C 2.028 176.675 174.600 0.078 0.000 1.033 30 S CA 3.790 62.071 58.200 0.135 0.000 1.014 30 S CB -0.742 62.489 63.200 0.052 0.000 0.915 30 S HN 0.234 8.580 8.310 0.061 0.000 0.435 31 T N 3.585 118.155 114.554 0.026 0.000 2.652 31 T HA -0.365 3.970 4.350 -0.024 0.000 0.267 31 T C 1.482 176.192 174.700 0.017 0.000 1.039 31 T CA 4.598 66.698 62.100 0.000 0.000 1.153 31 T CB -0.289 68.574 68.868 -0.010 0.000 0.863 31 T HN -0.168 8.084 8.240 0.020 0.000 0.428 32 V N 1.843 121.775 119.914 0.030 0.000 2.220 32 V HA -0.540 3.583 4.120 0.005 0.000 0.246 32 V C 1.373 177.504 176.094 0.061 0.000 1.049 32 V CA 4.662 66.979 62.300 0.029 0.000 1.003 32 V CB -0.568 31.272 31.823 0.027 0.000 0.634 32 V HN -0.721 7.487 8.190 0.029 0.000 0.444 33 A N -1.975 120.920 122.820 0.126 0.000 1.986 33 A HA -0.459 3.944 4.320 0.139 0.000 0.220 33 A C 1.941 179.695 177.584 0.283 0.000 1.171 33 A CA 3.314 55.471 52.037 0.200 0.000 0.640 33 A CB -0.869 18.264 19.000 0.221 0.000 0.811 33 A HN 0.033 8.256 8.150 0.121 0.000 0.451 34 K N -1.120 119.408 120.400 0.213 0.000 1.991 34 K HA -0.306 4.098 4.320 0.140 0.000 0.207 34 K C 2.349 178.949 176.600 0.000 0.000 1.045 34 K CA 3.542 59.871 56.287 0.070 0.000 0.937 34 K CB 0.079 32.525 32.500 -0.089 0.000 0.720 34 K HN -0.414 7.825 8.250 0.174 0.115 0.438 35 I N 0.304 120.852 120.570 -0.037 0.000 2.194 35 I HA -0.568 3.544 4.170 -0.096 0.000 0.246 35 I C 2.119 178.124 176.117 -0.187 0.000 1.093 35 I CA 3.964 65.207 61.300 -0.096 0.000 1.355 35 I CB -0.130 37.819 38.000 -0.085 0.000 1.046 35 I HN 0.165 8.258 8.210 -0.019 0.106 0.413 36 I N -0.760 119.701 120.570 -0.181 0.000 2.099 36 I HA -0.653 3.113 4.170 -0.672 0.000 0.239 36 I C 1.394 177.246 176.117 -0.440 0.000 1.066 36 I CA 4.476 65.542 61.300 -0.390 0.000 1.324 36 I CB -0.161 37.773 38.000 -0.110 0.000 1.037 36 I HN 0.045 8.200 8.210 -0.078 0.008 0.401 37 A N -1.578 121.194 122.820 -0.081 0.000 2.019 37 A HA -0.405 3.950 4.320 -0.013 -0.044 0.219 37 A C 1.884 179.413 177.584 -0.091 0.000 1.164 37 A CA 2.941 54.982 52.037 0.007 0.000 0.644 37 A CB -0.856 18.273 19.000 0.215 0.000 0.805 37 A HN -0.392 7.780 8.150 0.037 0.000 0.449 38 K N -3.928 116.405 120.400 -0.112 0.000 2.147 38 K HA -0.271 4.014 4.320 -0.058 0.000 0.205 38 K C 1.092 177.606 176.600 -0.143 0.000 1.049 38 K CA 2.899 59.125 56.287 -0.103 0.000 0.936 38 K CB -0.192 32.251 32.500 -0.095 0.000 0.722 38 K HN -0.125 7.941 8.250 -0.107 0.120 0.446 39 D N -2.046 118.197 120.400 -0.262 0.000 2.320 39 D HA -0.037 4.523 4.640 -0.133 0.000 0.228 39 D C 1.893 178.112 176.300 -0.134 0.000 0.978 39 D CA 2.489 56.346 54.000 -0.237 0.000 0.905 39 D CB 1.051 41.632 40.800 -0.365 0.000 1.051 39 D HN -0.560 7.458 8.370 -0.368 0.132 0.471 40 F N -1.979 117.788 119.950 -0.306 0.000 2.186 40 F HA -0.160 4.130 4.527 -0.396 0.000 0.299 40 F C 1.599 177.064 175.800 -0.558 0.000 1.090 40 F CA 0.306 57.965 58.000 -0.568 0.000 1.307 40 F CB 0.345 38.661 39.000 -1.140 0.000 1.019 40 F HN -0.071 7.772 8.300 -0.760 0.000 0.489 41 G N -2.278 106.376 108.800 -0.243 0.000 2.167 41 G HA2 -0.368 3.633 3.960 -0.031 0.000 0.194 41 G HA3 -0.368 3.559 3.960 -0.054 0.000 0.194 41 G C -1.087 173.846 174.900 0.054 0.000 1.027 41 G CA -0.198 44.852 45.100 -0.084 0.000 0.717 41 G HN -0.282 7.740 8.290 -0.241 0.124 0.501 42 F N -1.439 118.597 119.950 0.144 0.000 2.371 42 F HA 0.014 4.741 4.527 0.102 -0.139 0.329 42 F C 0.952 176.822 175.800 0.117 0.000 1.107 42 F CA -2.767 55.308 58.000 0.124 0.000 1.137 42 F CB 1.013 40.102 39.000 0.147 0.000 1.214 42 F HN -0.979 7.278 8.300 -0.073 0.000 0.536 43 T N 4.794 119.531 114.554 0.305 0.000 2.779 43 T HA -0.119 4.370 4.350 0.231 0.000 0.296 43 T C -1.108 173.738 174.700 0.243 0.000 0.938 43 T CA 1.090 63.327 62.100 0.229 0.000 1.119 43 T CB 0.585 69.546 68.868 0.154 0.000 0.891 43 T HN 0.410 8.727 8.240 0.289 0.096 0.526 44 Y N 9.956 130.352 120.300 0.161 0.000 2.335 44 Y HA 0.172 5.036 4.550 0.140 -0.230 0.331 44 Y C -1.101 174.930 175.900 0.219 0.000 1.094 44 Y CA 0.308 58.499 58.100 0.152 0.000 1.253 44 Y CB 1.124 39.648 38.460 0.108 0.000 1.203 44 Y HN 0.260 8.762 8.280 0.371 0.000 0.508 45 L N 7.079 128.213 121.223 -0.148 0.000 2.431 45 L HA 0.522 5.230 4.340 0.614 0.000 0.266 45 L C -2.703 174.133 176.870 -0.056 0.000 0.978 45 L CA -1.231 53.698 54.840 0.148 0.000 0.822 45 L CB 4.290 46.366 42.059 0.029 0.000 1.310 45 L HN 0.833 8.602 8.230 -0.606 0.097 0.409 46 D N 2.347 122.905 120.400 0.263 0.000 2.391 46 D HA 0.406 5.346 4.640 0.027 -0.285 0.245 46 D C 0.686 177.083 176.300 0.163 0.000 1.069 46 D CA -1.696 52.404 54.000 0.166 0.000 0.831 46 D CB 2.357 43.313 40.800 0.259 0.000 1.204 46 D HN 0.003 8.719 8.370 0.576 0.000 0.503 47 T N 5.617 120.211 114.554 0.067 0.000 2.760 47 T HA -0.438 3.881 4.350 -0.052 0.000 0.269 47 T C 1.610 176.367 174.700 0.094 0.000 1.047 47 T CA 5.442 67.555 62.100 0.023 0.000 1.139 47 T CB -0.319 68.564 68.868 0.026 0.000 0.855 47 T HN 0.058 8.318 8.240 0.035 0.000 0.471 48 G N -0.762 108.132 108.800 0.156 0.000 2.433 48 G HA2 -0.280 3.839 3.960 0.264 0.000 0.216 48 G HA3 -0.280 3.769 3.960 0.149 0.000 0.216 48 G C 0.431 175.445 174.900 0.190 0.000 1.186 48 G CA 1.339 46.553 45.100 0.191 0.000 0.779 48 G HN 0.201 8.541 8.290 0.137 0.032 0.543 49 A N 2.437 125.362 122.820 0.176 0.000 1.908 49 A HA -0.449 3.915 4.320 0.072 0.000 0.218 49 A C 1.770 179.557 177.584 0.338 0.000 1.181 49 A CA 2.956 55.096 52.037 0.172 0.000 0.627 49 A CB -0.585 18.384 19.000 -0.053 0.000 0.818 49 A HN -0.472 7.912 8.150 0.173 -0.130 0.445 50 M N -1.912 117.889 119.600 0.335 0.000 2.080 50 M HA -0.437 4.155 4.480 0.187 0.000 0.260 50 M C 2.498 178.837 176.300 0.066 0.000 1.068 50 M CA 3.979 59.350 55.300 0.118 0.000 1.109 50 M CB -0.497 32.022 32.600 -0.135 0.000 1.342 50 M HN -0.594 7.872 8.290 0.308 0.009 0.405 51 Y N -2.604 117.769 120.300 0.121 0.000 2.293 51 Y HA -0.329 4.269 4.550 0.081 0.000 0.291 51 Y C 2.215 178.178 175.900 0.105 0.000 1.137 51 Y CA 2.963 61.118 58.100 0.093 0.000 1.202 51 Y CB -1.025 37.478 38.460 0.072 0.000 0.990 51 Y HN -0.431 7.904 8.280 0.092 0.000 0.537 52 R N -0.367 120.289 120.500 0.260 0.000 2.070 52 R HA -0.468 3.985 4.340 0.188 0.000 0.233 52 R C 2.300 178.711 176.300 0.185 0.000 1.137 52 R CA 3.898 60.109 56.100 0.184 0.000 0.945 52 R CB -0.448 29.915 30.300 0.105 0.000 0.845 52 R HN 0.206 8.504 8.270 0.251 0.123 0.430 53 A N -2.058 120.863 122.820 0.168 0.000 1.902 53 A HA -0.294 4.089 4.320 0.105 0.000 0.217 53 A C 1.512 179.188 177.584 0.155 0.000 1.181 53 A CA 3.001 55.126 52.037 0.147 0.000 0.623 53 A CB -0.780 18.315 19.000 0.159 0.000 0.818 53 A HN 0.089 8.351 8.150 0.188 0.000 0.443 54 A N -1.788 121.124 122.820 0.152 0.000 1.855 54 A HA -0.266 4.081 4.320 0.045 0.000 0.215 54 A C 2.181 179.857 177.584 0.153 0.000 1.191 54 A CA 3.126 55.239 52.037 0.126 0.000 0.613 54 A CB -0.901 18.206 19.000 0.178 0.000 0.829 54 A HN -0.496 7.750 8.150 0.174 0.009 0.442 55 T N 1.485 116.171 114.554 0.219 0.000 2.788 55 T HA -0.311 4.230 4.350 0.318 0.000 0.268 55 T C 1.360 176.184 174.700 0.206 0.000 1.044 55 T CA 4.809 67.080 62.100 0.285 0.000 1.139 55 T CB -0.046 69.003 68.868 0.302 0.000 0.867 55 T HN 0.136 8.411 8.240 0.240 0.109 0.454 56 Y N 3.128 123.456 120.300 0.047 0.000 2.081 56 Y HA -0.507 4.018 4.550 -0.041 0.000 0.280 56 Y C 1.454 177.327 175.900 -0.046 0.000 1.163 56 Y CA 4.078 62.166 58.100 -0.019 0.000 1.135 56 Y CB -0.308 38.142 38.460 -0.016 0.000 0.970 56 Y HN 0.376 8.710 8.280 0.292 0.121 0.498 57 M N -3.055 116.502 119.600 -0.072 0.000 2.149 57 M HA -0.495 3.806 4.480 -0.299 0.000 0.261 57 M C 2.258 178.476 176.300 -0.137 0.000 1.064 57 M CA 1.296 56.486 55.300 -0.185 0.000 1.102 57 M CB -1.770 30.689 32.600 -0.236 0.000 1.369 57 M HN -0.588 7.774 8.290 0.120 0.000 0.408 58 A N -0.065 122.737 122.820 -0.030 0.000 1.859 58 A HA -0.357 4.006 4.320 0.072 0.000 0.217 58 A C 2.144 179.690 177.584 -0.063 0.000 1.198 58 A CA 3.086 55.161 52.037 0.064 0.000 0.629 58 A CB -0.817 18.376 19.000 0.322 0.000 0.830 58 A HN -0.479 7.586 8.150 0.019 0.097 0.446 59 L N -3.203 117.848 121.223 -0.287 0.000 2.201 59 L HA -0.328 3.824 4.340 -0.313 0.000 0.212 59 L C 2.866 179.572 176.870 -0.274 0.000 1.105 59 L CA 3.044 57.659 54.840 -0.374 0.000 0.775 59 L CB -0.659 41.088 42.059 -0.521 0.000 0.913 59 L HN -0.358 7.680 8.230 -0.320 0.000 0.440 60 K N 1.055 121.250 120.400 -0.342 0.000 2.097 60 K HA -0.266 3.871 4.320 -0.304 0.000 0.205 60 K C 0.583 177.091 176.600 -0.154 0.000 1.050 60 K CA 2.659 58.758 56.287 -0.314 0.000 0.938 60 K CB 0.010 32.235 32.500 -0.459 0.000 0.718 60 K HN -0.069 7.820 8.250 -0.399 0.121 0.442 61 N N -2.973 115.666 118.700 -0.103 0.000 2.338 61 N HA 0.258 4.975 4.740 -0.038 0.000 0.251 61 N C -2.165 173.333 175.510 -0.020 0.000 1.199 61 N CA -0.917 52.111 53.050 -0.038 0.000 0.879 61 N CB -0.303 38.187 38.487 0.005 0.000 1.159 61 N HN -0.404 7.906 8.380 -0.116 0.000 0.514 62 Q N -1.900 117.877 119.800 -0.038 0.000 2.416 62 Q HA -0.377 3.965 4.340 -0.015 -0.011 0.319 62 Q C -0.516 175.501 176.000 0.028 0.000 1.318 62 Q CA 0.983 56.782 55.803 -0.008 0.000 0.915 62 Q CB -1.245 27.488 28.738 -0.008 0.000 1.184 62 Q HN -0.580 7.471 8.270 -0.076 0.174 0.444 63 L N -0.291 120.960 121.223 0.046 0.000 2.796 63 L HA 0.132 4.502 4.340 0.049 0.000 0.235 63 L C -0.377 176.546 176.870 0.089 0.000 1.344 63 L CA -1.447 53.432 54.840 0.064 0.000 1.245 63 L CB -2.677 39.424 42.059 0.070 0.000 1.556 63 L HN 0.291 8.414 8.230 0.034 0.127 0.423 64 G N -0.141 108.709 108.800 0.083 0.000 2.670 64 G HA2 -0.219 3.810 3.960 0.115 0.000 0.233 64 G HA3 -0.219 3.775 3.960 0.057 0.000 0.233 64 G C 1.486 176.399 174.900 0.022 0.000 1.251 64 G CA -0.190 44.952 45.100 0.071 0.000 0.849 64 G HN -0.638 7.618 8.290 0.068 0.075 0.588 65 V N 0.243 120.139 119.914 -0.029 0.000 2.527 65 V HA -0.428 3.672 4.120 -0.034 0.000 0.255 65 V C 0.980 177.067 176.094 -0.010 0.000 1.081 65 V CA 2.147 64.424 62.300 -0.038 0.000 1.092 65 V CB 0.110 31.891 31.823 -0.070 0.000 0.673 65 V HN 0.379 8.532 8.190 -0.061 0.000 0.470 66 E N -1.769 118.430 120.200 -0.002 0.000 2.267 66 E HA -0.256 4.094 4.350 0.000 0.000 0.197 66 E C 1.665 178.272 176.600 0.011 0.000 0.998 66 E CA 1.961 58.363 56.400 0.004 0.000 0.830 66 E CB -0.587 29.118 29.700 0.007 0.000 0.751 66 E HN 0.070 8.389 8.360 -0.001 0.040 0.491 67 E N 0.487 120.698 120.200 0.018 0.000 2.464 67 E HA 0.145 4.507 4.350 0.020 0.000 0.260 67 E C -0.547 176.070 176.600 0.027 0.000 1.318 67 E CA -2.049 54.366 56.400 0.024 0.000 1.571 67 E CB -1.151 28.567 29.700 0.031 0.000 1.525 67 E HN 0.117 8.316 8.360 0.019 0.172 0.449 68 V N 3.566 123.493 119.914 0.021 0.000 2.295 68 V HA -0.501 3.636 4.120 0.028 0.000 0.246 68 V C 0.895 177.006 176.094 0.029 0.000 1.049 68 V CA 3.902 66.216 62.300 0.024 0.000 1.024 68 V CB 0.458 32.292 31.823 0.017 0.000 0.648 68 V HN -0.564 7.570 8.190 0.016 0.065 0.447 69 E N -0.010 120.205 120.200 0.024 0.000 2.023 69 E HA -0.429 3.934 4.350 0.023 0.000 0.196 69 E C 2.046 178.663 176.600 0.029 0.000 1.003 69 E CA 3.577 59.992 56.400 0.024 0.000 0.809 69 E CB -0.852 28.859 29.700 0.018 0.000 0.755 69 E HN 0.342 8.714 8.360 0.020 0.000 0.449 70 A N -1.162 121.676 122.820 0.030 0.000 1.858 70 A HA -0.113 4.225 4.320 0.030 0.000 0.216 70 A C 2.191 179.806 177.584 0.052 0.000 1.190 70 A CA 2.701 54.759 52.037 0.036 0.000 0.617 70 A CB -0.812 18.209 19.000 0.034 0.000 0.827 70 A HN -0.130 8.036 8.150 0.028 0.000 0.443 71 L N -1.583 119.676 121.223 0.060 0.000 2.127 71 L HA -0.304 4.100 4.340 0.107 0.000 0.211 71 L C 1.841 178.764 176.870 0.089 0.000 1.089 71 L CA 3.097 57.988 54.840 0.084 0.000 0.757 71 L CB 0.028 42.132 42.059 0.075 0.000 0.899 71 L HN -0.104 8.156 8.230 0.051 0.000 0.434 72 L N 0.007 121.269 121.223 0.065 0.000 1.976 72 L HA -0.376 4.005 4.340 0.069 0.000 0.209 72 L C 0.961 177.867 176.870 0.060 0.000 1.071 72 L CA 3.277 58.153 54.840 0.060 0.000 0.746 72 L CB -0.622 41.463 42.059 0.043 0.000 0.890 72 L HN 0.050 8.098 8.230 0.053 0.214 0.432 73 A N -2.068 120.779 122.820 0.045 0.000 1.972 73 A HA -0.301 4.036 4.320 0.028 0.000 0.219 73 A C 2.315 179.919 177.584 0.034 0.000 1.169 73 A CA 2.858 54.914 52.037 0.032 0.000 0.635 73 A CB -0.697 18.315 19.000 0.019 0.000 0.810 73 A HN -0.512 7.662 8.150 0.040 0.000 0.446 74 L N -0.981 120.277 121.223 0.058 0.000 2.044 74 L HA -0.273 4.045 4.340 -0.037 0.000 0.205 74 L C 1.534 178.523 176.870 0.198 0.000 1.075 74 L CA 3.215 58.093 54.840 0.062 0.000 0.747 74 L CB 0.193 42.324 42.059 0.120 0.000 0.903 74 L HN -0.278 7.970 8.230 0.067 0.022 0.435 75 L N -2.792 118.579 121.223 0.246 0.000 2.089 75 L HA -0.457 4.116 4.340 0.388 0.000 0.213 75 L C 1.837 178.820 176.870 0.189 0.000 1.079 75 L CA 3.220 58.216 54.840 0.261 0.000 0.758 75 L CB -0.454 41.694 42.059 0.148 0.000 0.891 75 L HN 0.241 8.458 8.230 0.177 0.119 0.433 76 D N -5.311 115.154 120.400 0.108 0.000 2.234 76 D HA -0.191 4.485 4.640 0.059 0.000 0.205 76 D C 0.826 177.152 176.300 0.043 0.000 0.962 76 D CA 2.227 56.264 54.000 0.061 0.000 0.855 76 D CB 0.684 41.505 40.800 0.034 0.000 0.951 76 D HN -0.718 7.693 8.370 0.095 0.015 0.500 77 Q N -2.186 117.621 119.800 0.011 0.000 2.230 77 Q HA -0.199 4.119 4.340 -0.036 0.000 0.202 77 Q C 0.939 176.892 176.000 -0.079 0.000 0.963 77 Q CA 1.521 57.286 55.803 -0.063 0.000 0.866 77 Q CB 0.278 28.934 28.738 -0.136 0.000 0.931 77 Q HN -0.818 7.316 8.270 0.025 0.150 0.452 78 H N 1.560 120.654 119.070 0.041 0.000 3.082 78 H HA 0.154 4.745 4.556 0.058 0.000 0.275 78 H C -1.242 174.114 175.328 0.047 0.000 1.032 78 H CA -1.354 54.727 56.048 0.055 0.000 1.477 78 H CB -0.164 29.643 29.762 0.075 0.000 1.520 78 H HN -0.209 8.110 8.280 0.103 0.023 0.521 79 P HA 0.047 4.504 4.420 0.061 0.000 0.241 79 P C -1.197 176.171 177.300 0.113 0.000 1.760 79 P CA -0.206 62.948 63.100 0.091 0.000 1.081 79 P CB -1.338 30.401 31.700 0.065 0.000 1.975 80 I N 1.207 121.844 120.570 0.110 0.000 2.779 80 I HA 0.200 4.675 4.170 0.173 -0.202 0.285 80 I C -0.051 176.094 176.117 0.047 0.000 1.134 80 I CA 0.448 61.814 61.300 0.111 0.000 1.398 80 I CB 0.782 38.831 38.000 0.081 0.000 1.404 80 I HN 0.040 8.265 8.210 0.106 0.049 0.587 81 S N 1.579 117.352 115.700 0.122 0.000 2.611 81 S HA 0.161 4.532 4.470 -0.164 0.000 0.270 81 S C -2.536 172.316 174.600 0.419 0.000 1.131 81 S CA -0.671 57.557 58.200 0.047 0.000 0.826 81 S CB 2.081 65.273 63.200 -0.012 0.000 1.095 81 S HN 0.704 9.076 8.310 0.269 0.099 0.461 82 F N -0.072 119.954 119.950 0.125 0.000 2.557 82 F HA 1.001 5.995 4.527 0.556 -0.133 0.336 82 F C 0.769 176.604 175.800 0.059 0.000 1.058 82 F CA -3.453 54.699 58.000 0.253 0.000 0.988 82 F CB 2.926 42.035 39.000 0.182 0.000 1.275 82 F HN 0.036 8.383 8.300 0.078 0.000 0.488 83 G N -1.714 107.370 108.800 0.473 0.000 2.733 83 G HA2 0.229 4.242 3.960 0.089 0.000 0.297 83 G HA3 0.229 4.130 3.960 -0.097 0.000 0.297 83 G C -2.898 172.170 174.900 0.280 0.000 1.452 83 G CA 0.042 45.258 45.100 0.192 0.000 0.940 83 G HN -0.209 8.475 8.290 0.657 0.000 0.547 84 R N 1.758 122.351 120.500 0.155 0.000 2.248 84 R HA 0.098 4.504 4.340 0.110 0.000 0.328 84 R C -0.456 175.911 176.300 0.112 0.000 1.067 84 R CA -0.300 55.870 56.100 0.116 0.000 0.924 84 R CB 0.587 30.933 30.300 0.077 0.000 1.013 84 R HN 0.305 8.640 8.270 0.109 0.000 0.454 85 S N 4.152 119.912 115.700 0.100 0.000 2.562 85 S HA -0.059 4.481 4.470 0.117 0.000 0.281 85 S C 1.216 175.845 174.600 0.049 0.000 1.333 85 S CA -0.431 57.818 58.200 0.082 0.000 1.052 85 S CB 1.466 64.694 63.200 0.047 0.000 0.884 85 S HN 0.326 8.540 8.310 0.083 0.147 0.506 86 E N 6.170 126.397 120.200 0.044 0.000 2.233 86 E HA -0.261 4.105 4.350 0.028 0.000 0.199 86 E C -0.079 176.530 176.600 0.016 0.000 1.004 86 E CA 2.406 58.822 56.400 0.027 0.000 0.819 86 E CB 0.038 29.752 29.700 0.024 0.000 0.738 86 E HN 0.577 8.969 8.360 0.055 0.000 0.478 87 T N -0.714 113.848 114.554 0.012 0.000 3.287 87 T HA 0.038 4.388 4.350 0.001 0.000 0.253 87 T C 0.164 174.862 174.700 -0.003 0.000 0.975 87 T CA -0.733 61.368 62.100 0.003 0.000 0.912 87 T CB -0.465 68.404 68.868 0.001 0.000 1.071 87 T HN -0.741 7.472 8.240 0.017 0.037 0.578 88 G N 3.008 111.809 108.800 0.000 0.000 2.350 88 G HA2 -0.454 3.504 3.960 -0.003 0.000 0.298 88 G HA3 -0.454 3.495 3.960 -0.018 0.000 0.298 88 G C -1.759 173.129 174.900 -0.020 0.000 1.037 88 G CA 0.498 45.593 45.100 -0.010 0.000 1.074 88 G HN -0.037 8.094 8.290 0.009 0.164 0.511 89 D N -0.191 120.204 120.400 -0.007 0.000 2.575 89 D HA 0.184 4.797 4.640 -0.046 0.000 0.250 89 D C -1.366 174.926 176.300 -0.012 0.000 1.279 89 D CA -1.023 52.963 54.000 -0.023 0.000 0.925 89 D CB 2.698 43.487 40.800 -0.019 0.000 1.261 89 D HN -0.727 7.717 8.370 0.011 -0.067 0.567 90 Q N 6.113 125.890 119.800 -0.038 0.000 2.276 90 Q HA -0.096 4.466 4.340 0.059 -0.187 0.267 90 Q C -0.695 175.248 176.000 -0.095 0.000 1.135 90 Q CA 0.822 56.610 55.803 -0.025 0.000 0.910 90 Q CB -0.530 28.174 28.738 -0.056 0.000 1.271 90 Q HN 0.435 8.666 8.270 -0.065 0.000 0.417 91 L N 5.875 127.088 121.223 -0.017 0.000 2.379 91 L HA 0.177 4.363 4.340 -0.257 0.000 0.269 91 L C -1.133 175.559 176.870 -0.296 0.000 1.084 91 L CA -0.900 53.803 54.840 -0.228 0.000 0.802 91 L CB 1.593 43.416 42.059 -0.394 0.000 1.175 91 L HN 0.627 8.945 8.230 0.146 0.000 0.448 92 V N 0.383 120.024 119.914 -0.456 0.000 2.370 92 V HA 0.075 4.214 4.120 0.031 0.000 0.279 92 V C -1.493 174.428 176.094 -0.289 0.000 1.029 92 V CA -0.077 62.086 62.300 -0.228 0.000 0.870 92 V CB 1.515 33.212 31.823 -0.210 0.000 0.984 92 V HN -0.179 7.735 8.190 -0.460 0.000 0.451 93 F N 8.226 128.271 119.950 0.159 0.000 2.388 93 F HA 0.487 5.221 4.527 0.044 -0.181 0.358 93 F C -1.352 174.514 175.800 0.110 0.000 1.122 93 F CA -2.076 55.985 58.000 0.102 0.000 1.056 93 F CB 1.845 40.909 39.000 0.106 0.000 1.155 93 F HN 0.926 9.731 8.300 0.842 0.000 0.461 94 V N 1.937 121.968 119.914 0.194 0.000 2.733 94 V HA 0.409 4.654 4.120 0.209 0.000 0.306 94 V C -0.541 175.677 176.094 0.206 0.000 1.084 94 V CA -1.563 60.846 62.300 0.182 0.000 0.905 94 V CB 3.108 35.001 31.823 0.117 0.000 1.010 94 V HN -0.303 7.953 8.190 0.111 0.000 0.424 95 G N 8.647 117.606 108.800 0.265 0.000 2.179 95 G HA2 -0.409 3.719 3.960 0.279 0.000 0.257 95 G HA3 -0.409 3.741 3.960 0.316 0.000 0.257 95 G C -0.118 174.890 174.900 0.180 0.000 1.010 95 G CA 0.911 46.175 45.100 0.273 0.000 0.736 95 G HN 0.714 9.165 8.290 0.269 0.000 0.513 96 D N -4.118 116.385 120.400 0.172 0.000 3.068 96 D HA -0.389 4.348 4.640 0.162 0.000 0.218 96 D C -1.860 174.533 176.300 0.154 0.000 1.145 96 D CA 1.551 55.642 54.000 0.151 0.000 0.896 96 D CB -0.097 40.767 40.800 0.108 0.000 1.105 96 D HN 0.126 8.578 8.370 0.191 0.033 0.423 97 V N -0.869 119.139 119.914 0.156 0.000 2.409 97 V HA 0.214 4.392 4.120 0.097 0.000 0.290 97 V C -1.263 174.836 176.094 0.009 0.000 1.017 97 V CA -2.277 60.080 62.300 0.094 0.000 0.841 97 V CB 1.031 32.901 31.823 0.078 0.000 1.003 97 V HN -0.736 7.416 8.190 0.171 0.141 0.426 98 D N 5.630 126.013 120.400 -0.027 0.000 2.342 98 D HA -0.093 4.013 4.640 -0.890 0.000 0.260 98 D C -0.461 175.589 176.300 -0.417 0.000 1.278 98 D CA -0.028 53.706 54.000 -0.443 0.000 0.910 98 D CB -1.007 39.630 40.800 -0.272 0.000 1.079 98 D HN 0.287 8.699 8.370 0.070 0.000 0.496 99 I N -1.284 118.984 120.570 -0.504 0.000 2.439 99 I HA 0.393 4.389 4.170 -0.290 0.000 0.285 99 I C -1.338 174.550 176.117 -0.382 0.000 1.021 99 I CA -1.373 59.694 61.300 -0.389 0.000 1.091 99 I CB 2.060 39.779 38.000 -0.468 0.000 1.242 99 I HN 0.635 8.373 8.210 -0.615 0.103 0.439 100 T N 7.651 122.054 114.554 -0.251 0.000 2.964 100 T HA 0.100 4.300 4.350 -0.249 0.000 0.249 100 T C 0.015 174.668 174.700 -0.079 0.000 1.000 100 T CA 0.820 62.810 62.100 -0.184 0.000 0.992 100 T CB 0.651 69.436 68.868 -0.138 0.000 1.087 100 T HN 0.473 8.599 8.240 -0.191 0.000 0.489 101 H N 1.052 120.025 119.070 -0.163 0.000 2.329 101 H HA 0.132 4.630 4.556 -0.096 0.000 0.306 101 H C -0.652 174.619 175.328 -0.095 0.000 1.062 101 H CA 3.931 59.914 56.048 -0.108 0.000 1.364 101 H CB -0.685 29.029 29.762 -0.080 0.000 1.409 101 H HN 0.204 8.524 8.280 0.068 0.000 0.519 102 P HA -0.135 4.337 4.420 0.088 0.000 0.218 102 P C 0.229 177.519 177.300 -0.016 0.000 1.146 102 P CA 1.780 64.890 63.100 0.017 0.000 0.820 102 P CB -0.397 31.279 31.700 -0.040 0.000 0.778 103 I N -8.903 111.592 120.570 -0.125 0.000 2.330 103 I HA -0.001 4.155 4.170 -0.024 0.000 0.280 103 I C -1.030 175.053 176.117 -0.057 0.000 1.069 103 I CA -0.960 60.285 61.300 -0.091 0.000 1.873 103 I CB -1.974 35.933 38.000 -0.155 0.000 1.476 103 I HN -0.484 7.586 8.210 -0.171 0.037 0.813 104 R N 2.526 123.011 120.500 -0.024 0.000 3.213 104 R HA -0.252 4.042 4.340 -0.077 0.000 0.284 104 R C 0.305 176.592 176.300 -0.021 0.000 1.096 104 R CA 1.085 57.163 56.100 -0.037 0.000 1.168 104 R CB 0.449 30.740 30.300 -0.015 0.000 1.133 104 R HN -0.335 7.865 8.270 0.009 0.076 0.540 105 E N -2.002 118.185 120.200 -0.022 0.000 2.192 105 E HA -0.086 4.266 4.350 0.002 0.000 0.196 105 E C 1.699 178.304 176.600 0.008 0.000 0.922 105 E CA 2.639 59.035 56.400 -0.007 0.000 0.924 105 E CB 0.790 30.477 29.700 -0.021 0.000 0.911 105 E HN 0.299 8.640 8.360 -0.031 0.000 0.478 106 N N -0.205 118.496 118.700 0.001 0.000 2.051 106 N HA -0.213 4.533 4.740 0.010 0.000 0.192 106 N C 2.161 177.683 175.510 0.020 0.000 1.049 106 N CA 2.930 55.985 53.050 0.008 0.000 0.845 106 N CB -0.259 38.228 38.487 0.001 0.000 1.031 106 N HN -0.108 8.266 8.380 -0.009 0.000 0.425 107 E N -0.584 119.627 120.200 0.019 0.000 2.070 107 E HA -0.258 4.110 4.350 0.029 0.000 0.197 107 E C 2.139 178.771 176.600 0.054 0.000 1.004 107 E CA 3.573 59.990 56.400 0.029 0.000 0.805 107 E CB -0.221 29.490 29.700 0.018 0.000 0.744 107 E HN 0.287 8.652 8.360 0.009 0.000 0.451 108 V N -2.788 117.160 119.914 0.057 0.000 2.515 108 V HA -0.349 3.838 4.120 0.113 0.000 0.250 108 V C 1.802 177.953 176.094 0.094 0.000 1.058 108 V CA 3.195 65.549 62.300 0.090 0.000 1.064 108 V CB -0.624 31.248 31.823 0.082 0.000 0.675 108 V HN -0.100 8.114 8.190 0.040 0.000 0.461 109 T N 2.770 117.360 114.554 0.060 0.000 2.737 109 T HA -0.394 3.980 4.350 0.041 0.000 0.265 109 T C 1.777 176.495 174.700 0.031 0.000 1.038 109 T CA 5.225 67.348 62.100 0.040 0.000 1.144 109 T CB -0.382 68.501 68.868 0.025 0.000 0.866 109 T HN -0.049 7.995 8.240 0.047 0.224 0.434 110 N N 1.664 120.391 118.700 0.044 0.000 2.069 110 N HA -0.330 4.419 4.740 0.015 0.000 0.191 110 N C 2.515 178.057 175.510 0.053 0.000 1.031 110 N CA 3.307 56.382 53.050 0.041 0.000 0.852 110 N CB -0.172 38.345 38.487 0.051 0.000 1.018 110 N HN 0.191 8.599 8.380 0.047 0.000 0.423 111 H N 0.566 119.631 119.070 -0.008 0.000 2.436 111 H HA -0.055 4.492 4.556 -0.015 0.000 0.294 111 H C 2.639 177.954 175.328 -0.022 0.000 1.048 111 H CA 3.188 59.231 56.048 -0.010 0.000 1.353 111 H CB 0.448 30.212 29.762 0.004 0.000 1.414 111 H HN -0.616 7.774 8.280 0.185 0.000 0.536 112 V N 1.027 120.970 119.914 0.048 0.000 2.427 112 V HA -0.388 3.723 4.120 -0.016 0.000 0.248 112 V C 2.021 177.999 176.094 -0.193 0.000 1.051 112 V CA 4.325 66.598 62.300 -0.044 0.000 1.048 112 V CB -0.642 31.190 31.823 0.015 0.000 0.666 112 V HN 0.391 8.447 8.190 0.099 0.193 0.456 113 S N -0.189 115.428 115.700 -0.138 0.000 2.368 113 S HA -0.314 4.035 4.470 -0.202 0.000 0.224 113 S C 1.986 176.489 174.600 -0.160 0.000 1.029 113 S CA 3.542 61.651 58.200 -0.152 0.000 0.988 113 S CB -0.297 62.852 63.200 -0.085 0.000 0.838 113 S HN 0.488 8.648 8.310 -0.074 0.106 0.462 114 A N 1.366 124.089 122.820 -0.161 0.000 1.930 114 A HA -0.184 4.059 4.320 -0.128 0.000 0.217 114 A C 1.713 179.173 177.584 -0.207 0.000 1.175 114 A CA 2.734 54.664 52.037 -0.178 0.000 0.627 114 A CB -0.633 18.241 19.000 -0.210 0.000 0.815 114 A HN -0.622 7.441 8.150 -0.146 0.000 0.443 115 I N -1.652 118.765 120.570 -0.255 0.000 2.162 115 I HA -0.464 3.601 4.170 -0.176 0.000 0.238 115 I C 1.973 178.001 176.117 -0.147 0.000 1.076 115 I CA 3.004 64.190 61.300 -0.191 0.000 1.353 115 I CB -0.042 37.873 38.000 -0.141 0.000 1.063 115 I HN -0.165 7.682 8.210 -0.278 0.196 0.408 116 A N -0.279 122.388 122.820 -0.256 0.000 2.042 116 A HA -0.385 3.798 4.320 -0.228 0.000 0.222 116 A C 0.572 178.061 177.584 -0.158 0.000 1.167 116 A CA 2.606 54.442 52.037 -0.335 0.000 0.649 116 A CB -0.637 17.907 19.000 -0.759 0.000 0.809 116 A HN 0.330 8.182 8.150 -0.307 0.114 0.457 117 A N -3.617 119.122 122.820 -0.135 0.000 1.986 117 A HA -0.233 4.045 4.320 -0.071 0.000 0.220 117 A C 0.829 178.387 177.584 -0.044 0.000 1.171 117 A CA 1.295 53.284 52.037 -0.079 0.000 0.640 117 A CB 0.006 18.961 19.000 -0.075 0.000 0.811 117 A HN -0.753 7.262 8.150 -0.161 0.038 0.451 118 I N -1.263 119.284 120.570 -0.039 0.000 2.588 118 I HA -0.026 4.137 4.170 -0.011 0.000 0.283 118 I C -1.108 175.016 176.117 0.013 0.000 1.119 118 I CA -1.814 59.480 61.300 -0.010 0.000 1.419 118 I CB -0.236 37.762 38.000 -0.005 0.000 1.394 118 I HN -0.322 7.707 8.210 -0.059 0.146 0.562 119 P HA -0.129 4.310 4.420 0.032 0.000 0.215 119 P C 1.571 178.894 177.300 0.037 0.000 1.157 119 P CA 2.544 65.661 63.100 0.027 0.000 0.856 119 P CB 0.348 32.059 31.700 0.019 0.000 0.786 120 E N -1.383 118.836 120.200 0.032 0.000 2.153 120 E HA -0.304 4.065 4.350 0.033 0.000 0.194 120 E C 2.473 179.104 176.600 0.052 0.000 0.988 120 E CA 3.341 59.763 56.400 0.036 0.000 0.811 120 E CB -0.391 29.327 29.700 0.030 0.000 0.746 120 E HN 0.162 8.537 8.360 0.025 0.000 0.466 121 V N -0.870 119.081 119.914 0.062 0.000 2.237 121 V HA -0.527 3.646 4.120 0.088 0.000 0.245 121 V C 1.739 177.911 176.094 0.130 0.000 1.046 121 V CA 4.645 67.002 62.300 0.095 0.000 1.007 121 V CB -0.309 31.572 31.823 0.096 0.000 0.638 121 V HN -0.088 8.113 8.190 0.050 0.019 0.445 122 R N -1.329 119.262 120.500 0.152 0.000 2.096 122 R HA -0.464 4.047 4.340 0.285 0.000 0.240 122 R C 2.555 178.907 176.300 0.086 0.000 1.139 122 R CA 3.895 60.104 56.100 0.181 0.000 0.952 122 R CB -0.517 29.885 30.300 0.170 0.000 0.854 122 R HN -0.757 7.586 8.270 0.121 0.000 0.436 123 E N -0.728 119.509 120.200 0.062 0.000 2.049 123 E HA -0.347 4.020 4.350 0.028 0.000 0.198 123 E C 2.442 179.056 176.600 0.024 0.000 1.007 123 E CA 3.346 59.767 56.400 0.035 0.000 0.809 123 E CB -0.256 29.462 29.700 0.030 0.000 0.749 123 E HN -0.436 7.963 8.360 0.065 0.000 0.450 124 K N -0.717 119.704 120.400 0.035 0.000 2.001 124 K HA -0.257 4.075 4.320 0.019 0.000 0.208 124 K C 2.500 179.107 176.600 0.012 0.000 1.048 124 K CA 2.619 58.923 56.287 0.029 0.000 0.932 124 K CB -0.351 32.178 32.500 0.048 0.000 0.715 124 K HN -0.671 7.607 8.250 0.048 0.000 0.437 125 L N -1.438 119.794 121.223 0.015 0.000 2.129 125 L HA -0.319 3.999 4.340 -0.036 0.000 0.212 125 L C 2.029 178.841 176.870 -0.097 0.000 1.087 125 L CA 3.256 58.067 54.840 -0.048 0.000 0.757 125 L CB -0.872 41.132 42.059 -0.090 0.000 0.896 125 L HN 0.278 8.538 8.230 0.051 0.000 0.434 126 V N -0.969 118.906 119.914 -0.064 0.000 2.343 126 V HA -0.406 3.815 4.120 -0.099 -0.161 0.247 126 V C 2.107 178.164 176.094 -0.062 0.000 1.051 126 V CA 4.140 66.400 62.300 -0.067 0.000 1.036 126 V CB -0.511 31.294 31.823 -0.031 0.000 0.654 126 V HN 0.186 8.240 8.190 -0.026 0.120 0.451 127 S N -0.602 115.074 115.700 -0.040 0.000 2.387 127 S HA -0.382 4.066 4.470 -0.037 0.000 0.230 127 S C 2.102 176.670 174.600 -0.053 0.000 1.035 127 S CA 3.091 61.269 58.200 -0.037 0.000 1.014 127 S CB -0.513 62.676 63.200 -0.019 0.000 0.836 127 S HN -0.743 7.464 8.310 -0.027 0.087 0.466 128 L N -0.590 120.596 121.223 -0.063 0.000 2.046 128 L HA -0.275 4.024 4.340 -0.067 0.000 0.208 128 L C 1.847 178.640 176.870 -0.128 0.000 1.077 128 L CA 3.933 58.722 54.840 -0.085 0.000 0.747 128 L CB -0.787 41.221 42.059 -0.086 0.000 0.896 128 L HN -0.610 7.477 8.230 -0.056 0.110 0.432 129 Q N -2.307 117.409 119.800 -0.139 0.000 2.112 129 Q HA -0.428 3.791 4.340 -0.202 0.000 0.206 129 Q C 2.949 178.873 176.000 -0.127 0.000 0.987 129 Q CA 3.416 59.126 55.803 -0.155 0.000 0.858 129 Q CB -0.616 28.040 28.738 -0.136 0.000 0.905 129 Q HN -0.628 7.482 8.270 -0.128 0.083 0.420 130 Q N -1.893 117.849 119.800 -0.096 0.000 2.167 130 Q HA -0.362 3.929 4.340 -0.082 0.000 0.202 130 Q C 2.154 178.106 176.000 -0.080 0.000 0.970 130 Q CA 3.387 59.142 55.803 -0.080 0.000 0.855 130 Q CB 0.002 28.704 28.738 -0.060 0.000 0.911 130 Q HN -0.511 7.617 8.270 -0.088 0.089 0.438 131 E N -1.269 118.882 120.200 -0.082 0.000 2.150 131 E HA -0.277 4.037 4.350 -0.061 0.000 0.193 131 E C 2.298 178.843 176.600 -0.091 0.000 0.985 131 E CA 2.721 59.076 56.400 -0.075 0.000 0.814 131 E CB -0.378 29.282 29.700 -0.067 0.000 0.752 131 E HN -0.763 7.415 8.360 -0.085 0.131 0.466 132 I N -1.106 119.388 120.570 -0.126 0.000 2.233 132 I HA -0.342 3.749 4.170 -0.131 0.000 0.243 132 I C 1.789 177.844 176.117 -0.105 0.000 1.093 132 I CA 3.470 64.685 61.300 -0.142 0.000 1.380 132 I CB 0.501 38.368 38.000 -0.222 0.000 1.067 132 I HN -0.349 7.659 8.210 -0.139 0.118 0.413 133 A N -2.383 120.374 122.820 -0.106 0.000 2.238 133 A HA -0.206 4.056 4.320 -0.097 0.000 0.208 133 A C 1.128 178.662 177.584 -0.085 0.000 1.177 133 A CA 0.968 52.945 52.037 -0.099 0.000 0.804 133 A CB -0.678 18.255 19.000 -0.112 0.000 0.823 133 A HN -0.582 7.499 8.150 -0.115 0.000 0.482 134 Q N -1.292 118.464 119.800 -0.073 0.000 2.096 134 Q HA -0.433 3.873 4.340 -0.058 0.000 0.208 134 Q C 1.820 177.789 176.000 -0.052 0.000 0.993 134 Q CA 2.855 58.623 55.803 -0.058 0.000 0.862 134 Q CB -0.374 28.333 28.738 -0.051 0.000 0.915 134 Q HN -0.383 7.651 8.270 -0.078 0.189 0.416 135 Q N -2.922 116.850 119.800 -0.047 0.000 2.291 135 Q HA -0.151 4.172 4.340 -0.029 0.000 0.205 135 Q C -0.200 175.776 176.000 -0.039 0.000 0.970 135 Q CA 0.780 56.563 55.803 -0.034 0.000 0.876 135 Q CB 0.911 29.636 28.738 -0.022 0.000 0.935 135 Q HN -0.023 8.217 8.270 -0.050 0.000 0.455 136 G N -1.758 107.002 108.800 -0.066 0.000 2.707 136 G HA2 -0.193 3.744 3.960 -0.141 0.000 0.686 136 G HA3 -0.193 3.713 3.960 -0.090 0.000 0.686 136 G C -1.139 173.688 174.900 -0.121 0.000 1.315 136 G CA -0.400 44.636 45.100 -0.106 0.000 0.832 136 G HN -0.522 7.551 8.290 -0.070 0.174 0.573 137 G N -1.022 107.593 108.800 -0.309 0.000 2.422 137 G HA2 -0.333 2.887 3.960 -1.587 0.000 0.290 137 G HA3 -0.333 3.673 3.960 0.078 0.000 0.290 137 G C -0.967 173.817 174.900 -0.193 0.000 1.059 137 G CA 0.163 44.990 45.100 -0.455 0.000 1.242 137 G HN 0.326 8.301 8.290 -0.389 0.082 0.520 138 I N -4.479 115.880 120.570 -0.352 0.000 2.722 138 I HA 0.694 5.041 4.170 0.140 -0.093 0.292 138 I C -2.235 173.840 176.117 -0.070 0.000 1.267 138 I CA -1.722 59.546 61.300 -0.054 0.000 1.036 138 I CB 3.692 41.661 38.000 -0.052 0.000 1.281 138 I HN -0.559 7.296 8.210 -0.592 0.000 0.423 139 V N 2.584 122.533 119.914 0.058 0.000 2.350 139 V HA 0.491 4.751 4.120 -0.012 -0.147 0.276 139 V C -1.032 174.930 176.094 -0.220 0.000 1.028 139 V CA -1.829 60.467 62.300 -0.006 0.000 0.860 139 V CB 0.703 32.603 31.823 0.129 0.000 0.990 139 V HN 0.396 8.562 8.190 0.152 0.115 0.453 140 M N 4.263 123.743 119.600 -0.201 0.000 2.598 140 M HA 1.118 5.611 4.480 -0.389 -0.247 0.317 140 M C -1.571 174.605 176.300 -0.206 0.000 1.179 140 M CA -1.965 53.184 55.300 -0.251 0.000 0.936 140 M CB 4.233 36.740 32.600 -0.154 0.000 1.713 140 M HN 1.023 9.114 8.290 -0.127 0.122 0.460 141 D N -1.686 118.592 120.400 -0.204 0.000 2.990 141 D HA 0.634 5.372 4.640 -0.082 -0.146 0.227 141 D C -1.584 174.686 176.300 -0.050 0.000 1.249 141 D CA -0.733 53.204 54.000 -0.105 0.000 0.891 141 D CB 3.845 44.598 40.800 -0.077 0.000 1.647 141 D HN -0.124 8.105 8.370 -0.236 0.000 0.530 142 G N -0.886 107.896 108.800 -0.031 0.000 2.548 142 G HA2 0.242 4.213 3.960 0.017 0.000 0.301 142 G HA3 0.242 4.205 3.960 0.005 0.000 0.301 142 G C -2.058 172.841 174.900 -0.002 0.000 1.349 142 G CA 0.180 45.279 45.100 -0.000 0.000 0.792 142 G HN -0.206 8.059 8.290 -0.042 0.000 0.481 143 R N -2.508 118.008 120.500 0.027 0.000 2.195 143 R HA 0.179 4.516 4.340 -0.005 0.000 0.197 143 R C -0.471 175.861 176.300 0.053 0.000 0.990 143 R CA 0.689 56.805 56.100 0.026 0.000 1.048 143 R CB 1.186 31.508 30.300 0.035 0.000 0.997 143 R HN 0.273 8.574 8.270 0.051 0.000 0.502 144 D N -0.836 119.604 120.400 0.066 0.000 2.706 144 D HA 0.088 4.770 4.640 0.071 0.000 0.236 144 D C -0.204 176.126 176.300 0.050 0.000 1.231 144 D CA 0.258 54.301 54.000 0.071 0.000 0.828 144 D CB -0.261 40.599 40.800 0.101 0.000 1.015 144 D HN -0.170 8.243 8.370 0.072 0.000 0.484 145 I N -2.667 117.930 120.570 0.045 0.000 3.261 145 I HA 0.256 4.437 4.170 0.018 0.000 0.341 145 I C -0.181 175.972 176.117 0.060 0.000 1.355 145 I CA -2.445 58.875 61.300 0.033 0.000 1.070 145 I CB -1.572 36.435 38.000 0.011 0.000 1.742 145 I HN -0.575 7.671 8.210 0.051 -0.005 0.498 146 G N 0.626 109.466 108.800 0.066 0.000 2.641 146 G HA2 0.124 4.144 3.960 0.100 0.000 0.207 146 G HA3 0.124 4.134 3.960 0.083 0.000 0.207 146 G C -0.961 173.962 174.900 0.039 0.000 1.137 146 G CA 0.785 45.930 45.100 0.075 0.000 0.824 146 G HN -0.369 7.888 8.290 0.057 0.067 0.547 147 T N -3.527 111.043 114.554 0.027 0.000 3.305 147 T HA 0.236 4.591 4.350 0.009 0.000 0.348 147 T C -0.687 174.018 174.700 0.008 0.000 1.394 147 T CA -1.280 60.828 62.100 0.013 0.000 1.549 147 T CB 0.360 69.234 68.868 0.010 0.000 0.962 147 T HN -0.615 7.644 8.240 0.032 0.000 0.609 148 V N -1.559 118.356 119.914 0.001 0.000 6.173 148 V HA 0.073 4.189 4.120 -0.008 0.000 0.089 148 V C -0.931 175.152 176.094 -0.018 0.000 1.031 148 V CA 0.518 62.813 62.300 -0.008 0.000 0.769 148 V CB -0.448 31.370 31.823 -0.008 0.000 1.094 148 V HN -0.486 7.706 8.190 0.002 0.000 0.708 149 V N 1.735 121.634 119.914 -0.024 0.000 2.878 149 V HA -0.145 3.950 4.120 -0.041 0.000 0.250 149 V C 2.226 178.303 176.094 -0.030 0.000 1.075 149 V CA 1.261 63.538 62.300 -0.037 0.000 1.096 149 V CB -0.103 31.688 31.823 -0.053 0.000 0.724 149 V HN 0.066 8.244 8.190 -0.020 0.000 0.467 150 L N 0.873 122.088 121.223 -0.014 0.000 1.990 150 L HA -0.233 4.102 4.340 -0.007 0.000 0.213 150 L C -0.581 176.283 176.870 -0.010 0.000 1.072 150 L CA 5.280 60.118 54.840 -0.004 0.000 0.755 150 L CB -3.030 39.040 42.059 0.018 0.000 0.889 150 L HN 0.098 8.324 8.230 -0.007 0.000 0.432 151 P HA -0.223 4.191 4.420 -0.010 0.000 0.218 151 P C 0.024 177.312 177.300 -0.020 0.000 1.146 151 P CA 2.158 65.250 63.100 -0.013 0.000 0.820 151 P CB -0.200 31.492 31.700 -0.013 0.000 0.778 152 Q N -4.250 115.533 119.800 -0.028 0.000 2.206 152 Q HA 0.066 4.386 4.340 -0.033 0.000 0.265 152 Q C -1.367 174.604 176.000 -0.048 0.000 0.866 152 Q CA -1.301 54.480 55.803 -0.037 0.000 1.073 152 Q CB 0.491 29.205 28.738 -0.040 0.000 1.165 152 Q HN -0.486 7.612 8.270 -0.028 0.155 0.465 153 A N -1.894 120.901 122.820 -0.042 0.000 2.285 153 A HA 0.254 4.678 4.320 -0.073 -0.148 0.310 153 A C -1.250 176.308 177.584 -0.043 0.000 1.266 153 A CA -1.377 50.629 52.037 -0.052 0.000 0.832 153 A CB 0.925 19.899 19.000 -0.043 0.000 1.163 153 A HN 0.111 8.079 8.150 -0.030 0.164 0.499 154 E N 6.219 126.382 120.200 -0.061 0.000 2.026 154 E HA -0.343 3.984 4.350 -0.037 0.000 0.206 154 E C 0.100 176.687 176.600 -0.022 0.000 1.028 154 E CA 2.950 59.321 56.400 -0.047 0.000 0.845 154 E CB 0.558 30.215 29.700 -0.071 0.000 0.772 154 E HN -0.226 8.290 8.360 -0.086 -0.208 0.462 155 L N -2.013 119.199 121.223 -0.018 0.000 2.264 155 L HA 0.104 4.461 4.340 0.027 0.000 0.289 155 L C -1.896 174.989 176.870 0.025 0.000 1.044 155 L CA -0.268 54.584 54.840 0.021 0.000 0.807 155 L CB 0.320 42.414 42.059 0.058 0.000 1.192 155 L HN -0.615 7.587 8.230 -0.046 0.000 0.425 156 K N 2.903 123.328 120.400 0.040 0.000 2.545 156 K HA 0.823 5.405 4.320 0.043 -0.236 0.252 156 K C -1.184 175.465 176.600 0.081 0.000 0.948 156 K CA -1.623 54.695 56.287 0.052 0.000 0.827 156 K CB 1.908 34.437 32.500 0.048 0.000 1.128 156 K HN 0.281 8.557 8.250 0.044 0.000 0.429 157 I N 1.107 121.728 120.570 0.085 0.000 2.648 157 I HA 0.309 4.548 4.170 0.116 0.000 0.304 157 I C -1.975 174.224 176.117 0.136 0.000 1.009 157 I CA -2.804 58.556 61.300 0.099 0.000 1.114 157 I CB 2.815 40.852 38.000 0.062 0.000 1.293 157 I HN 0.903 9.152 8.210 0.065 0.000 0.449 158 F N 5.473 125.403 119.950 -0.033 0.000 2.564 158 F HA 0.406 5.083 4.527 -0.047 -0.178 0.368 158 F C -2.336 173.376 175.800 -0.147 0.000 1.127 158 F CA -1.862 56.096 58.000 -0.070 0.000 1.170 158 F CB 2.335 41.303 39.000 -0.053 0.000 1.397 158 F HN 0.681 9.093 8.300 0.186 0.000 0.493 159 L N 7.027 128.067 121.223 -0.306 0.000 2.369 159 L HA 0.546 5.037 4.340 -0.176 -0.257 0.279 159 L C -1.549 175.114 176.870 -0.345 0.000 1.108 159 L CA -1.313 53.376 54.840 -0.252 0.000 0.852 159 L CB -0.170 41.785 42.059 -0.173 0.000 1.169 159 L HN 0.003 8.040 8.230 -0.322 0.000 0.452 160 V N 6.310 126.077 119.914 -0.246 0.000 2.732 160 V HA 0.157 4.163 4.120 -0.190 0.000 0.310 160 V C -1.797 174.243 176.094 -0.090 0.000 1.053 160 V CA -1.208 60.992 62.300 -0.166 0.000 0.957 160 V CB 2.802 34.547 31.823 -0.129 0.000 1.018 160 V HN -0.032 8.018 8.190 -0.233 0.000 0.452 161 A N 3.630 126.425 122.820 -0.042 0.000 2.588 161 A HA 0.255 4.571 4.320 -0.008 0.000 0.290 161 A C -1.727 175.866 177.584 0.016 0.000 1.136 161 A CA -0.624 51.405 52.037 -0.014 0.000 0.681 161 A CB 2.282 21.266 19.000 -0.025 0.000 1.282 161 A HN -0.196 7.936 8.150 -0.030 0.000 0.421 162 S N -0.349 115.363 115.700 0.021 0.000 2.525 162 S HA 0.412 4.907 4.470 0.041 0.000 0.290 162 S C 1.521 176.137 174.600 0.027 0.000 1.152 162 S CA -2.020 56.199 58.200 0.031 0.000 1.072 162 S CB 1.021 64.240 63.200 0.032 0.000 1.027 162 S HN 0.114 8.433 8.310 0.015 0.000 0.500 163 V N 4.684 124.618 119.914 0.033 0.000 2.317 163 V HA -0.515 3.623 4.120 0.030 0.000 0.251 163 V C 1.076 177.185 176.094 0.025 0.000 1.065 163 V CA 3.420 65.739 62.300 0.031 0.000 1.049 163 V CB -0.494 31.352 31.823 0.038 0.000 0.651 163 V HN 0.656 8.870 8.190 0.040 0.000 0.450 164 D N -0.531 119.881 120.400 0.021 0.000 2.092 164 D HA -0.281 4.364 4.640 0.008 0.000 0.193 164 D C 2.578 178.887 176.300 0.015 0.000 0.994 164 D CA 3.459 57.466 54.000 0.013 0.000 0.828 164 D CB -0.756 40.049 40.800 0.009 0.000 0.963 164 D HN 0.162 8.537 8.370 0.024 0.009 0.450 165 E N -0.731 119.480 120.200 0.017 0.000 2.021 165 E HA -0.371 3.990 4.350 0.017 0.000 0.200 165 E C 2.281 178.894 176.600 0.022 0.000 1.015 165 E CA 3.031 59.441 56.400 0.018 0.000 0.824 165 E CB -0.348 29.360 29.700 0.015 0.000 0.762 165 E HN -0.590 7.780 8.360 0.018 0.000 0.454 166 R N -0.180 120.332 120.500 0.020 0.000 2.070 166 R HA -0.344 4.008 4.340 0.019 0.000 0.233 166 R C 2.149 178.470 176.300 0.035 0.000 1.137 166 R CA 3.229 59.342 56.100 0.022 0.000 0.945 166 R CB -0.170 30.139 30.300 0.014 0.000 0.845 166 R HN -0.388 7.892 8.270 0.017 0.000 0.430 167 A N -1.905 120.936 122.820 0.034 0.000 1.997 167 A HA -0.353 3.995 4.320 0.048 0.000 0.221 167 A C 2.030 179.655 177.584 0.068 0.000 1.172 167 A CA 3.078 55.142 52.037 0.044 0.000 0.645 167 A CB -0.936 18.082 19.000 0.030 0.000 0.813 167 A HN 0.350 8.409 8.150 0.028 0.108 0.454 168 E N -1.632 118.604 120.200 0.060 0.000 2.051 168 E HA -0.302 4.108 4.350 0.101 0.000 0.189 168 E C 2.250 178.934 176.600 0.140 0.000 0.979 168 E CA 2.827 59.282 56.400 0.092 0.000 0.803 168 E CB -0.064 29.666 29.700 0.050 0.000 0.761 168 E HN -0.390 7.862 8.360 0.041 0.133 0.451 169 R N -1.150 119.400 120.500 0.082 0.000 2.139 169 R HA -0.351 4.027 4.340 0.064 0.000 0.243 169 R C 2.839 179.173 176.300 0.056 0.000 1.145 169 R CA 3.381 59.518 56.100 0.061 0.000 0.976 169 R CB -0.147 30.173 30.300 0.033 0.000 0.866 169 R HN -0.549 7.691 8.270 0.060 0.066 0.449 170 R N -1.834 118.707 120.500 0.069 0.000 2.062 170 R HA -0.168 4.187 4.340 0.024 0.000 0.229 170 R C 2.084 178.422 176.300 0.063 0.000 1.128 170 R CA 1.806 57.938 56.100 0.053 0.000 0.960 170 R CB -0.494 29.839 30.300 0.054 0.000 0.855 170 R HN -0.229 8.062 8.270 0.075 0.025 0.432 171 Y N 0.884 121.184 120.300 -0.001 0.000 2.114 171 Y HA -0.435 4.115 4.550 -0.001 0.000 0.282 171 Y C 1.577 177.476 175.900 -0.002 0.000 1.165 171 Y CA 3.474 61.573 58.100 -0.001 0.000 1.148 171 Y CB -0.466 37.995 38.460 0.000 0.000 0.972 171 Y HN -0.588 7.760 8.280 0.234 0.072 0.504 172 K N -2.443 117.827 120.400 -0.217 0.000 2.002 172 K HA -0.492 3.456 4.320 -0.620 0.000 0.209 172 K C 2.149 178.617 176.600 -0.220 0.000 1.048 172 K CA 3.691 59.793 56.287 -0.309 0.000 0.930 172 K CB -0.438 32.032 32.500 -0.051 0.000 0.714 172 K HN -0.463 7.857 8.250 0.116 0.000 0.438 173 E N -0.894 119.240 120.200 -0.110 0.000 2.219 173 E HA -0.367 3.938 4.350 -0.074 0.000 0.198 173 E C 2.806 179.345 176.600 -0.101 0.000 0.998 173 E CA 2.892 59.244 56.400 -0.081 0.000 0.818 173 E CB -0.290 29.384 29.700 -0.042 0.000 0.741 173 E HN -0.529 7.793 8.360 -0.063 0.000 0.477 174 N N -1.685 116.934 118.700 -0.135 0.000 2.300 174 N HA -0.142 4.550 4.740 -0.081 0.000 0.179 174 N C 1.855 177.270 175.510 -0.160 0.000 1.016 174 N CA 2.688 55.664 53.050 -0.122 0.000 0.876 174 N CB -0.238 38.190 38.487 -0.098 0.000 0.979 174 N HN -0.308 7.836 8.380 -0.158 0.142 0.432 175 I N 0.724 121.137 120.570 -0.261 0.000 2.235 175 I HA -0.184 4.016 4.170 -0.190 -0.143 0.241 175 I C 2.303 178.332 176.117 -0.147 0.000 1.085 175 I CA 2.861 64.016 61.300 -0.241 0.000 1.378 175 I CB -0.196 37.572 38.000 -0.387 0.000 1.076 175 I HN -0.009 7.866 8.210 -0.346 0.128 0.415 176 A N -0.400 122.338 122.820 -0.137 0.000 2.024 176 A HA -0.236 4.038 4.320 -0.076 0.000 0.220 176 A C 1.307 178.851 177.584 -0.068 0.000 1.164 176 A CA 2.648 54.633 52.037 -0.087 0.000 0.643 176 A CB -0.647 18.309 19.000 -0.074 0.000 0.806 176 A HN 0.411 8.353 8.150 -0.171 0.106 0.451 177 K N -3.498 116.858 120.400 -0.072 0.000 2.439 177 K HA -0.130 4.162 4.320 -0.048 0.000 0.197 177 K C 0.345 176.916 176.600 -0.048 0.000 1.041 177 K CA 0.127 56.381 56.287 -0.055 0.000 0.970 177 K CB 0.336 32.804 32.500 -0.053 0.000 0.773 177 K HN -0.521 7.642 8.250 -0.090 0.033 0.479 178 G N -2.640 106.128 108.800 -0.054 0.000 2.155 178 G HA2 -0.307 3.628 3.960 -0.041 0.000 0.135 178 G HA3 -0.307 3.632 3.960 -0.035 0.000 0.135 178 G C -0.905 173.970 174.900 -0.042 0.000 1.023 178 G CA -0.290 44.785 45.100 -0.042 0.000 0.688 178 G HN -0.253 7.814 8.290 -0.068 0.183 0.499 179 I N -2.325 118.211 120.570 -0.056 0.000 3.457 179 I HA 0.364 4.514 4.170 -0.034 0.000 0.307 179 I C -1.430 174.651 176.117 -0.060 0.000 1.138 179 I CA -2.201 59.069 61.300 -0.049 0.000 0.974 179 I CB 3.738 41.710 38.000 -0.047 0.000 1.324 179 I HN -0.611 7.556 8.210 -0.073 0.000 0.485 180 E N -0.044 120.133 120.200 -0.038 0.000 4.230 180 E HA 0.172 4.489 4.350 -0.056 0.000 0.216 180 E C -1.223 175.390 176.600 0.022 0.000 1.132 180 E CA -0.627 55.761 56.400 -0.020 0.000 1.404 180 E CB 0.653 30.356 29.700 0.005 0.000 1.183 180 E HN 0.270 8.615 8.360 -0.024 0.000 0.431 181 T N 1.994 116.551 114.554 0.004 0.000 2.916 181 T HA -0.061 4.327 4.350 0.062 0.000 0.303 181 T C -0.594 174.244 174.700 0.229 0.000 1.025 181 T CA 1.648 63.793 62.100 0.076 0.000 1.142 181 T CB 0.593 69.491 68.868 0.050 0.000 0.947 181 T HN -0.206 7.996 8.240 -0.062 0.000 0.544 182 D N 6.057 126.562 120.400 0.176 0.000 2.304 182 D HA 0.083 4.854 4.640 0.218 0.000 0.247 182 D C 0.773 177.147 176.300 0.124 0.000 1.089 182 D CA 0.012 54.108 54.000 0.159 0.000 0.910 182 D CB 1.624 42.464 40.800 0.067 0.000 1.199 182 D HN 0.087 8.524 8.370 0.110 0.000 0.426 183 L N 4.547 125.737 121.223 -0.055 0.000 2.017 183 L HA -0.375 3.923 4.340 -0.070 0.000 0.208 183 L C 1.311 178.148 176.870 -0.054 0.000 1.073 183 L CA 4.423 59.171 54.840 -0.153 0.000 0.745 183 L CB 0.352 42.183 42.059 -0.380 0.000 0.894 183 L HN 0.450 8.597 8.230 -0.138 0.000 0.432 184 E N -3.257 116.912 120.200 -0.051 0.000 2.233 184 E HA -0.383 3.947 4.350 -0.033 0.000 0.199 184 E C 2.581 179.178 176.600 -0.005 0.000 1.004 184 E CA 3.335 59.718 56.400 -0.027 0.000 0.819 184 E CB -0.626 29.060 29.700 -0.023 0.000 0.738 184 E HN 0.571 8.891 8.360 -0.067 0.000 0.478 185 T N 1.888 116.450 114.554 0.012 0.000 2.732 185 T HA -0.258 4.100 4.350 0.014 0.000 0.261 185 T C 1.680 176.396 174.700 0.027 0.000 1.040 185 T CA 4.356 66.470 62.100 0.023 0.000 1.145 185 T CB -0.244 68.646 68.868 0.037 0.000 0.866 185 T HN -0.796 7.311 8.240 0.017 0.143 0.427 186 L N 0.810 122.058 121.223 0.042 0.000 2.056 186 L HA -0.379 3.987 4.340 0.043 0.000 0.207 186 L C 1.903 178.790 176.870 0.028 0.000 1.078 186 L CA 3.166 58.033 54.840 0.045 0.000 0.749 186 L CB -0.732 41.372 42.059 0.075 0.000 0.901 186 L HN -0.621 7.572 8.230 0.054 0.069 0.433 187 K N -0.712 119.696 120.400 0.014 0.000 2.044 187 K HA -0.433 3.894 4.320 0.011 0.000 0.210 187 K C 2.441 179.047 176.600 0.010 0.000 1.049 187 K CA 3.965 60.256 56.287 0.007 0.000 0.927 187 K CB -0.206 32.288 32.500 -0.010 0.000 0.713 187 K HN 0.337 8.591 8.250 0.007 0.000 0.443 188 K N -1.534 118.869 120.400 0.006 0.000 2.001 188 K HA -0.327 3.993 4.320 -0.000 0.000 0.208 188 K C 2.142 178.748 176.600 0.010 0.000 1.048 188 K CA 3.390 59.679 56.287 0.003 0.000 0.932 188 K CB 0.023 32.521 32.500 -0.003 0.000 0.715 188 K HN -0.680 7.572 8.250 0.004 0.000 0.437 189 E N 0.039 120.248 120.200 0.015 0.000 2.086 189 E HA -0.346 4.013 4.350 0.016 0.000 0.200 189 E C 2.456 179.073 176.600 0.029 0.000 1.012 189 E CA 3.256 59.668 56.400 0.020 0.000 0.812 189 E CB -0.182 29.531 29.700 0.023 0.000 0.743 189 E HN -0.341 8.028 8.360 0.015 0.000 0.453 190 I N -1.657 118.932 120.570 0.032 0.000 2.394 190 I HA -0.389 3.805 4.170 0.041 0.000 0.251 190 I C 1.421 177.568 176.117 0.051 0.000 1.136 190 I CA 3.285 64.609 61.300 0.040 0.000 1.425 190 I CB -0.141 37.881 38.000 0.037 0.000 1.079 190 I HN 0.285 8.510 8.210 0.029 0.002 0.425 191 A N -0.263 122.582 122.820 0.042 0.000 1.933 191 A HA -0.296 4.065 4.320 0.068 0.000 0.218 191 A C 1.835 179.460 177.584 0.069 0.000 1.175 191 A CA 3.016 55.083 52.037 0.051 0.000 0.628 191 A CB -1.225 17.788 19.000 0.021 0.000 0.814 191 A HN -0.542 7.497 8.150 0.030 0.130 0.444 192 A N -1.254 121.594 122.820 0.046 0.000 1.854 192 A HA -0.258 4.075 4.320 0.022 0.000 0.214 192 A C 1.918 179.574 177.584 0.120 0.000 1.192 192 A CA 2.785 54.854 52.037 0.053 0.000 0.611 192 A CB -0.797 18.215 19.000 0.020 0.000 0.832 192 A HN -0.262 7.800 8.150 0.032 0.108 0.442 193 R N -1.507 119.045 120.500 0.088 0.000 2.073 193 R HA -0.396 3.997 4.340 0.088 0.000 0.234 193 R C 1.823 178.186 176.300 0.104 0.000 1.134 193 R CA 3.605 59.757 56.100 0.086 0.000 0.952 193 R CB -0.015 30.319 30.300 0.056 0.000 0.850 193 R HN -0.431 7.877 8.270 0.064 0.000 0.433 194 D N -1.828 118.633 120.400 0.102 0.000 2.149 194 D HA -0.337 4.349 4.640 0.077 0.000 0.194 194 D C 1.698 178.080 176.300 0.137 0.000 1.001 194 D CA 3.833 57.894 54.000 0.103 0.000 0.849 194 D CB -0.023 40.835 40.800 0.097 0.000 0.939 194 D HN 0.245 8.558 8.370 0.090 0.111 0.449 195 Y N -0.391 119.940 120.300 0.052 0.000 2.109 195 Y HA -0.469 4.145 4.550 0.108 0.000 0.285 195 Y C 1.482 177.438 175.900 0.093 0.000 1.131 195 Y CA 3.352 61.496 58.100 0.074 0.000 1.121 195 Y CB 0.340 38.816 38.460 0.027 0.000 0.987 195 Y HN -0.802 7.636 8.280 0.272 0.006 0.495 196 K N -3.106 117.434 120.400 0.234 0.000 2.173 196 K HA -0.427 3.929 4.320 0.059 0.000 0.207 196 K C 2.642 179.239 176.600 -0.004 0.000 1.046 196 K CA 3.374 59.722 56.287 0.102 0.000 0.929 196 K CB -0.365 32.226 32.500 0.152 0.000 0.720 196 K HN -0.315 8.176 8.250 0.402 0.000 0.453 197 D N -2.336 118.073 120.400 0.015 0.000 2.213 197 D HA -0.022 4.624 4.640 0.010 0.000 0.205 197 D C 1.035 177.323 176.300 -0.018 0.000 0.961 197 D CA 2.358 56.364 54.000 0.009 0.000 0.853 197 D CB 0.495 41.315 40.800 0.033 0.000 0.967 197 D HN -0.090 8.194 8.370 0.052 0.117 0.496 198 S N -2.544 113.130 115.700 -0.043 0.000 2.622 198 S HA -0.008 4.440 4.470 -0.038 0.000 0.236 198 S C 0.283 174.782 174.600 -0.168 0.000 0.956 198 S CA 0.718 58.881 58.200 -0.062 0.000 0.971 198 S CB 0.149 63.346 63.200 -0.004 0.000 0.782 198 S HN -0.366 7.815 8.310 -0.034 0.109 0.468 199 H N -0.293 118.575 119.070 -0.336 0.000 2.885 199 H HA 0.203 4.580 4.556 -0.298 0.000 0.237 199 H C -1.436 173.755 175.328 -0.229 0.000 1.229 199 H CA -0.381 55.417 56.048 -0.416 0.000 0.947 199 H CB 1.191 30.335 29.762 -1.030 0.000 2.223 199 H HN -0.474 7.626 8.280 -0.146 0.093 0.628 200 R N -1.019 119.435 120.500 -0.078 0.000 3.112 200 R HA 0.215 4.551 4.340 -0.007 0.000 0.227 200 R C -1.010 175.266 176.300 -0.040 0.000 1.519 200 R CA -0.327 55.754 56.100 -0.032 0.000 1.051 200 R CB 1.483 31.776 30.300 -0.012 0.000 1.652 200 R HN -0.363 7.850 8.270 -0.094 0.000 0.517 201 E N -1.034 119.155 120.200 -0.018 0.000 2.756 201 E HA 0.122 4.454 4.350 -0.029 0.000 0.192 201 E C -1.190 175.407 176.600 -0.005 0.000 1.022 201 E CA 0.410 56.800 56.400 -0.017 0.000 1.224 201 E CB 1.022 30.716 29.700 -0.010 0.000 1.252 201 E HN 0.398 8.755 8.360 -0.006 0.000 0.494 202 T N 2.202 116.758 114.554 0.003 0.000 2.946 202 T HA -0.145 4.212 4.350 0.011 0.000 0.312 202 T C -0.412 174.299 174.700 0.018 0.000 1.066 202 T CA 1.476 63.583 62.100 0.012 0.000 1.138 202 T CB 0.133 69.010 68.868 0.016 0.000 1.014 202 T HN -0.384 7.858 8.240 0.004 0.000 0.544 203 S N -1.036 114.678 115.700 0.024 0.000 3.524 203 S HA -0.301 4.189 4.470 0.034 0.000 0.377 203 S C -1.898 172.721 174.600 0.032 0.000 0.949 203 S CA 0.449 58.669 58.200 0.034 0.000 1.264 203 S CB -0.912 62.316 63.200 0.047 0.000 0.918 203 S HN 0.377 8.700 8.310 0.022 0.000 0.517 204 P HA 0.038 4.466 4.420 0.012 0.000 0.281 204 P C -0.361 176.956 177.300 0.029 0.000 1.286 204 P CA -0.525 62.583 63.100 0.014 0.000 0.772 204 P CB 0.425 32.121 31.700 -0.006 0.000 0.862 205 L N 6.535 127.792 121.223 0.056 0.000 1.913 205 L HA -0.299 4.116 4.340 0.125 0.000 0.217 205 L C 1.220 178.088 176.870 -0.005 0.000 1.086 205 L CA 1.376 56.273 54.840 0.095 0.000 0.772 205 L CB -0.459 41.726 42.059 0.210 0.000 0.887 205 L HN 0.189 8.453 8.230 0.056 0.000 0.432 206 K N -2.770 117.609 120.400 -0.035 0.000 2.960 206 K HA -0.430 3.840 4.320 -0.083 0.000 0.259 206 K C -1.328 175.160 176.600 -0.186 0.000 1.025 206 K CA 0.599 56.831 56.287 -0.092 0.000 0.756 206 K CB -1.240 31.223 32.500 -0.061 0.000 1.221 206 K HN 0.005 8.262 8.250 0.012 0.000 0.483 207 Q N -3.204 116.367 119.800 -0.381 0.000 3.050 207 Q HA -0.277 3.453 4.340 -1.016 0.000 0.074 207 Q C -1.210 174.658 176.000 -0.220 0.000 1.613 207 Q CA 0.116 55.599 55.803 -0.532 0.000 0.348 207 Q CB 0.203 28.699 28.738 -0.403 0.000 0.599 207 Q HN -0.292 7.697 8.270 -0.408 0.036 0.321 208 A N 3.575 126.317 122.820 -0.130 0.000 2.482 208 A HA -0.196 4.111 4.320 -0.021 0.000 0.249 208 A C 1.315 178.875 177.584 -0.040 0.000 1.114 208 A CA 0.753 52.770 52.037 -0.032 0.000 0.797 208 A CB 0.582 19.599 19.000 0.030 0.000 1.067 208 A HN -0.020 8.048 8.150 -0.138 0.000 0.514 209 E N 0.041 120.229 120.200 -0.020 0.000 2.048 209 E HA -0.362 3.971 4.350 -0.027 0.000 0.202 209 E C 0.019 176.609 176.600 -0.017 0.000 1.021 209 E CA 3.051 59.439 56.400 -0.020 0.000 0.825 209 E CB 0.304 29.997 29.700 -0.013 0.000 0.756 209 E HN 0.635 8.989 8.360 -0.010 0.000 0.454 210 D N -3.168 117.229 120.400 -0.004 0.000 2.788 210 D HA 0.102 4.743 4.640 0.001 0.000 0.289 210 D C -1.779 174.537 176.300 0.025 0.000 1.340 210 D CA -0.487 53.517 54.000 0.006 0.000 0.831 210 D CB -0.789 40.015 40.800 0.007 0.000 1.103 210 D HN -0.263 8.108 8.370 0.001 0.000 0.476 211 A N -0.767 122.066 122.820 0.023 0.000 2.444 211 A HA -0.116 4.258 4.320 0.090 0.000 0.273 211 A C -0.035 177.606 177.584 0.095 0.000 1.136 211 A CA 0.161 52.239 52.037 0.068 0.000 0.799 211 A CB 0.099 19.134 19.000 0.058 0.000 1.081 211 A HN -0.797 7.179 8.150 -0.004 0.171 0.509 212 V N 6.381 126.366 119.914 0.119 0.000 2.458 212 V HA -0.260 3.932 4.120 0.120 0.000 0.287 212 V C -0.784 175.425 176.094 0.193 0.000 1.009 212 V CA 1.063 63.443 62.300 0.133 0.000 1.091 212 V CB 0.513 32.400 31.823 0.106 0.000 0.960 212 V HN 0.087 8.343 8.190 0.109 0.000 0.476 213 Y N 9.654 130.000 120.300 0.077 0.000 2.402 213 Y HA -0.124 4.542 4.550 0.193 0.000 0.333 213 Y C -0.837 175.128 175.900 0.108 0.000 1.076 213 Y CA 0.569 58.733 58.100 0.107 0.000 1.299 213 Y CB 0.683 39.164 38.460 0.036 0.000 1.197 213 Y HN 0.117 8.555 8.280 0.264 0.000 0.517 214 L N 8.629 129.741 121.223 -0.186 0.000 2.676 214 L HA 0.286 4.654 4.340 0.047 0.000 0.262 214 L C -2.590 174.169 176.870 -0.185 0.000 0.965 214 L CA 0.078 54.872 54.840 -0.077 0.000 0.920 214 L CB 3.212 45.275 42.059 0.007 0.000 1.260 214 L HN 0.108 8.104 8.230 -0.391 0.000 0.422 215 D N 4.881 125.199 120.400 -0.137 0.000 2.225 215 D HA 0.263 5.046 4.640 -0.149 -0.233 0.248 215 D C -0.732 175.555 176.300 -0.022 0.000 1.096 215 D CA -0.891 53.053 54.000 -0.094 0.000 0.863 215 D CB 1.378 42.173 40.800 -0.008 0.000 1.156 215 D HN -0.039 8.317 8.370 -0.023 0.000 0.450 216 T N 6.946 121.482 114.554 -0.030 0.000 3.141 216 T HA 0.255 4.607 4.350 0.004 0.000 0.377 216 T C -0.065 174.632 174.700 -0.005 0.000 1.258 216 T CA -0.619 61.475 62.100 -0.010 0.000 1.263 216 T CB 0.741 69.600 68.868 -0.016 0.000 1.066 216 T HN 0.230 8.439 8.240 -0.051 0.000 0.546 217 T N 3.511 118.070 114.554 0.008 0.000 2.729 217 T HA 0.054 4.408 4.350 0.006 0.000 0.296 217 T C 0.469 175.176 174.700 0.012 0.000 0.928 217 T CA -0.176 61.930 62.100 0.011 0.000 1.045 217 T CB 0.081 68.961 68.868 0.020 0.000 0.902 217 T HN 0.122 8.371 8.240 0.015 0.000 0.500 218 G N 5.019 113.825 108.800 0.009 0.000 2.361 218 G HA2 -0.378 3.565 3.960 0.010 0.000 0.294 218 G HA3 -0.378 3.693 3.960 0.012 -0.103 0.294 218 G C -0.747 174.159 174.900 0.010 0.000 1.004 218 G CA 0.824 45.931 45.100 0.011 0.000 0.870 218 G HN 0.361 8.655 8.290 0.008 0.000 0.510 219 L N -1.243 119.984 121.223 0.007 0.000 2.334 219 L HA 0.101 4.446 4.340 0.009 0.000 0.275 219 L C -0.143 176.730 176.870 0.005 0.000 1.036 219 L CA -1.054 53.791 54.840 0.008 0.000 0.807 219 L CB 1.754 43.818 42.059 0.009 0.000 1.231 219 L HN -0.682 7.525 8.230 0.005 0.026 0.438 220 N N 1.828 120.531 118.700 0.005 0.000 2.292 220 N HA -0.192 4.549 4.740 0.002 0.000 0.242 220 N C 1.423 176.933 175.510 0.000 0.000 1.243 220 N CA 0.975 54.027 53.050 0.002 0.000 0.851 220 N CB 0.724 39.213 38.487 0.003 0.000 1.093 220 N HN 0.120 8.504 8.380 0.007 0.000 0.450 221 I N 1.722 122.291 120.570 -0.003 0.000 2.286 221 I HA -0.318 3.849 4.170 -0.005 0.000 0.245 221 I C 1.522 177.636 176.117 -0.005 0.000 1.104 221 I CA 2.479 63.776 61.300 -0.005 0.000 1.397 221 I CB 0.005 38.000 38.000 -0.008 0.000 1.072 221 I HN 0.419 8.627 8.210 -0.003 0.000 0.417 222 Q N -0.981 118.816 119.800 -0.006 0.000 2.181 222 Q HA -0.325 4.009 4.340 -0.010 0.000 0.205 222 Q C 1.494 177.494 176.000 -0.000 0.000 0.980 222 Q CA 3.363 59.162 55.803 -0.006 0.000 0.862 222 Q CB -1.125 27.609 28.738 -0.007 0.000 0.905 222 Q HN 0.328 8.594 8.270 -0.006 0.000 0.429 223 E N -1.546 118.656 120.200 0.003 0.000 2.160 223 E HA -0.234 4.122 4.350 0.010 0.000 0.195 223 E C 2.363 178.969 176.600 0.011 0.000 0.991 223 E CA 3.130 59.535 56.400 0.008 0.000 0.810 223 E CB -0.546 29.160 29.700 0.009 0.000 0.742 223 E HN 0.497 8.839 8.360 0.002 0.020 0.466 224 V N -0.172 119.746 119.914 0.007 0.000 2.323 224 V HA -0.402 3.725 4.120 0.012 0.000 0.244 224 V C 1.828 177.930 176.094 0.013 0.000 1.041 224 V CA 3.827 66.132 62.300 0.008 0.000 1.025 224 V CB 0.076 31.899 31.823 0.000 0.000 0.656 224 V HN -0.464 7.599 8.190 0.003 0.128 0.451 225 V N 0.360 120.278 119.914 0.006 0.000 2.324 225 V HA -0.657 3.466 4.120 0.005 0.000 0.250 225 V C 1.810 177.912 176.094 0.013 0.000 1.060 225 V CA 5.290 67.591 62.300 0.002 0.000 1.042 225 V CB -0.372 31.440 31.823 -0.018 0.000 0.650 225 V HN -0.616 7.575 8.190 0.001 0.000 0.450 226 E N -0.819 119.390 120.200 0.015 0.000 2.051 226 E HA -0.393 3.974 4.350 0.028 0.000 0.192 226 E C 2.215 178.840 176.600 0.042 0.000 0.991 226 E CA 3.444 59.860 56.400 0.027 0.000 0.799 226 E CB -0.215 29.498 29.700 0.021 0.000 0.748 226 E HN -0.420 7.940 8.360 0.010 0.006 0.449 227 K N -1.486 118.936 120.400 0.038 0.000 2.034 227 K HA -0.316 4.031 4.320 0.046 0.000 0.214 227 K C 2.690 179.326 176.600 0.060 0.000 1.051 227 K CA 3.146 59.461 56.287 0.046 0.000 0.931 227 K CB -0.271 32.252 32.500 0.039 0.000 0.715 227 K HN -0.747 7.521 8.250 0.030 0.000 0.446 228 I N -0.794 119.814 120.570 0.064 0.000 2.202 228 I HA -0.467 3.755 4.170 0.086 0.000 0.242 228 I C 1.695 177.887 176.117 0.124 0.000 1.091 228 I CA 3.378 64.731 61.300 0.088 0.000 1.368 228 I CB -0.257 37.794 38.000 0.085 0.000 1.058 228 I HN -0.247 7.994 8.210 0.051 0.000 0.410 229 K N 0.211 120.685 120.400 0.124 0.000 2.059 229 K HA -0.540 3.963 4.320 0.304 0.000 0.212 229 K C 1.898 178.594 176.600 0.161 0.000 1.050 229 K CA 3.759 60.157 56.287 0.185 0.000 0.927 229 K CB -0.483 32.089 32.500 0.120 0.000 0.714 229 K HN -0.017 8.284 8.250 0.085 0.000 0.447 230 A N -2.673 120.209 122.820 0.104 0.000 1.933 230 A HA -0.269 4.099 4.320 0.079 0.000 0.218 230 A C 2.145 179.774 177.584 0.075 0.000 1.175 230 A CA 3.432 55.517 52.037 0.080 0.000 0.628 230 A CB -0.810 18.226 19.000 0.060 0.000 0.814 230 A HN 0.365 8.567 8.150 0.088 0.001 0.444 231 E N -1.075 119.173 120.200 0.081 0.000 2.106 231 E HA -0.257 4.128 4.350 0.058 0.000 0.192 231 E C 2.098 178.741 176.600 0.071 0.000 0.984 231 E CA 2.861 59.304 56.400 0.071 0.000 0.806 231 E CB -0.390 29.355 29.700 0.075 0.000 0.750 231 E HN -0.573 7.733 8.360 0.088 0.107 0.458 232 A N -0.177 122.704 122.820 0.102 0.000 1.855 232 A HA -0.155 4.201 4.320 0.061 0.000 0.213 232 A C 1.920 179.517 177.584 0.021 0.000 1.195 232 A CA 3.140 55.226 52.037 0.082 0.000 0.610 232 A CB -0.752 18.352 19.000 0.173 0.000 0.837 232 A HN 0.113 8.235 8.150 0.134 0.108 0.444 233 E N -1.084 119.144 120.200 0.047 0.000 2.058 233 E HA -0.374 3.951 4.350 -0.041 0.000 0.194 233 E C 2.116 178.721 176.600 0.008 0.000 0.997 233 E CA 2.608 59.017 56.400 0.014 0.000 0.801 233 E CB 0.061 29.796 29.700 0.058 0.000 0.746 233 E HN -0.045 8.380 8.360 0.109 0.000 0.450 234 K N -1.432 118.983 120.400 0.025 0.000 2.026 234 K HA -0.200 4.129 4.320 0.015 0.000 0.208 234 K C 1.988 178.594 176.600 0.010 0.000 1.048 234 K CA 2.249 58.547 56.287 0.019 0.000 0.929 234 K CB 0.145 32.661 32.500 0.027 0.000 0.713 234 K HN -0.406 7.869 8.250 0.040 0.000 0.439 235 R N -1.562 118.946 120.500 0.013 0.000 2.159 235 R HA -0.208 4.136 4.340 0.008 0.000 0.237 235 R C 0.911 177.207 176.300 -0.007 0.000 1.131 235 R CA 1.700 57.803 56.100 0.006 0.000 0.982 235 R CB 0.247 30.554 30.300 0.011 0.000 0.868 235 R HN -0.577 7.706 8.270 0.022 0.000 0.453 236 M N 0.000 119.589 119.600 -0.018 0.000 2.572 236 M HA 0.000 4.463 4.480 -0.028 0.000 0.227 236 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 236 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 236 M HN 0.000 8.147 8.290 -0.017 0.132 0.411