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 1wws_1_D DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL 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 2 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2 L C 0.000 176.784 176.870 -0.143 0.000 1.165 2 L CA 0.000 54.840 54.840 0.001 0.000 0.813 2 L CB 0.000 42.075 42.059 0.028 0.000 0.961 5 V N 0.815 120.833 119.914 0.173 0.000 2.252 5 V HA -0.322 3.799 4.120 0.001 0.000 0.249 5 V C 2.231 178.443 176.094 0.197 0.000 1.056 5 V CA 2.704 65.143 62.300 0.232 0.000 1.022 5 V CB -0.862 31.040 31.823 0.131 0.000 0.641 5 V HN 0.971 9.161 8.190 -0.000 0.000 0.445 6 A N -0.208 122.682 122.820 0.117 0.000 1.917 6 A HA -0.297 4.023 4.320 0.001 0.000 0.219 6 A C 2.174 179.822 177.584 0.108 0.000 1.182 6 A CA 2.226 54.321 52.037 0.097 0.000 0.633 6 A CB -0.535 18.502 19.000 0.061 0.000 0.819 6 A HN 0.686 8.836 8.150 -0.000 0.000 0.448 7 E N -1.434 118.808 120.200 0.070 0.000 2.072 7 E HA -0.127 4.224 4.350 0.001 0.000 0.191 7 E C 1.702 178.359 176.600 0.095 0.000 0.985 7 E CA 1.075 57.495 56.400 0.033 0.000 0.801 7 E CB -0.281 29.377 29.700 -0.070 0.000 0.750 7 E HN 0.633 8.993 8.360 -0.000 0.000 0.452 8 F N 1.845 121.880 119.950 0.141 0.000 2.102 8 F HA -0.158 4.369 4.527 0.001 0.000 0.298 8 F C 2.192 178.196 175.800 0.339 0.000 1.105 8 F CA 1.418 59.562 58.000 0.240 0.000 1.239 8 F CB -0.340 38.795 39.000 0.225 0.000 0.991 8 F HN -0.014 8.286 8.300 -0.000 0.000 0.474 9 E N -0.533 119.920 120.200 0.421 0.000 2.110 9 E HA -0.232 4.119 4.350 0.001 0.000 0.193 9 E C 2.311 179.063 176.600 0.254 0.000 0.988 9 E CA 0.957 57.531 56.400 0.290 0.000 0.804 9 E CB -0.235 29.564 29.700 0.164 0.000 0.745 9 E HN 0.305 8.665 8.360 -0.000 0.000 0.458 10 R N 0.871 121.493 120.500 0.203 0.000 2.081 10 R HA -0.118 4.223 4.340 0.001 0.000 0.235 10 R C 2.251 178.649 176.300 0.163 0.000 1.131 10 R CA 1.024 57.213 56.100 0.148 0.000 0.960 10 R CB -0.079 30.285 30.300 0.107 0.000 0.856 10 R HN 0.162 8.432 8.270 -0.000 0.000 0.436 11 L N -0.593 120.746 121.223 0.193 0.000 2.072 11 L HA -0.086 4.255 4.340 0.001 0.000 0.205 11 L C 2.159 179.114 176.870 0.141 0.000 1.079 11 L CA 0.871 55.803 54.840 0.154 0.000 0.752 11 L CB -0.382 41.752 42.059 0.126 0.000 0.906 11 L HN 0.150 8.380 8.230 -0.000 0.000 0.436 12 F N 0.244 120.293 119.950 0.166 0.000 2.269 12 F HA -0.183 4.345 4.527 0.000 0.000 0.301 12 F C 2.780 178.639 175.800 0.099 0.000 1.082 12 F CA 1.336 59.422 58.000 0.143 0.000 1.360 12 F CB -0.257 38.828 39.000 0.141 0.000 1.041 12 F HN -0.029 8.271 8.300 -0.000 0.000 0.512 13 R N 0.020 120.677 120.500 0.261 0.000 2.057 13 R HA -0.085 4.256 4.340 0.001 0.000 0.224 13 R C 2.089 178.458 176.300 0.116 0.000 1.136 13 R CA 1.140 57.337 56.100 0.162 0.000 0.968 13 R CB -0.182 30.194 30.300 0.128 0.000 0.863 13 R HN 0.264 8.534 8.270 -0.000 0.000 0.433 14 Q N -0.225 119.638 119.800 0.105 0.000 2.119 14 Q HA -0.053 4.287 4.340 0.001 0.000 0.201 14 Q C 2.036 178.078 176.000 0.071 0.000 0.972 14 Q CA 1.389 57.237 55.803 0.075 0.000 0.847 14 Q CB 0.015 28.792 28.738 0.064 0.000 0.903 14 Q HN 0.384 8.654 8.270 -0.000 0.000 0.433 15 A N 0.739 123.607 122.820 0.079 0.000 1.898 15 A HA 0.107 4.427 4.320 0.001 0.000 0.216 15 A C 1.770 179.393 177.584 0.065 0.000 1.181 15 A CA 1.596 53.672 52.037 0.064 0.000 0.620 15 A CB -0.021 19.001 19.000 0.036 0.000 0.819 15 A HN 0.336 8.486 8.150 -0.000 0.000 0.442 16 A N -3.010 119.860 122.820 0.083 0.000 2.554 16 A HA 0.477 4.797 4.320 0.001 0.000 0.266 16 A C 1.227 178.858 177.584 0.079 0.000 0.938 16 A CA 0.800 52.882 52.037 0.075 0.000 1.045 16 A CB -0.705 18.340 19.000 0.076 0.000 1.198 16 A HN 1.972 10.122 8.150 -0.000 0.000 0.528 17 G N 0.322 109.175 108.800 0.089 0.000 2.323 17 G HA2 -0.214 3.746 3.960 0.001 0.000 0.292 17 G HA3 -0.214 3.746 3.960 0.001 0.000 0.292 17 G C -0.042 174.905 174.900 0.078 0.000 1.040 17 G CA 0.815 45.961 45.100 0.076 0.000 0.942 17 G HN 0.665 8.955 8.290 -0.000 0.000 0.506 18 L N -0.423 120.878 121.223 0.129 0.000 2.334 18 L HA 0.620 4.961 4.340 0.001 0.000 0.272 18 L C -0.103 176.812 176.870 0.075 0.000 1.020 18 L CA -1.099 53.803 54.840 0.104 0.000 0.812 18 L CB 1.612 43.782 42.059 0.184 0.000 1.264 18 L HN 0.155 8.385 8.230 -0.000 0.000 0.439 19 D N 1.306 121.697 120.400 -0.015 0.000 2.217 19 D HA 0.502 5.143 4.640 0.001 0.000 0.243 19 D C -1.101 175.110 176.300 -0.148 0.000 1.054 19 D CA -0.230 53.741 54.000 -0.047 0.000 0.838 19 D CB 2.013 42.790 40.800 -0.038 0.000 1.162 19 D HN 0.058 8.428 8.370 -0.000 0.000 0.472 20 V N 3.696 123.493 119.914 -0.194 0.000 2.769 20 V HA 0.409 4.529 4.120 0.001 0.000 0.312 20 V C 0.182 176.166 176.094 -0.183 0.000 1.061 20 V CA -0.884 61.232 62.300 -0.308 0.000 0.931 20 V CB 2.077 33.518 31.823 -0.636 0.000 1.010 20 V HN 0.558 8.748 8.190 -0.000 0.000 0.433 21 D N 1.814 122.113 120.400 -0.167 0.000 2.529 21 D HA 0.352 4.992 4.640 0.001 0.000 0.273 21 D C 0.655 176.876 176.300 -0.132 0.000 1.197 21 D CA -0.649 53.283 54.000 -0.113 0.000 1.070 21 D CB 1.424 42.174 40.800 -0.083 0.000 1.134 21 D HN 0.356 8.726 8.370 -0.000 0.000 0.590 22 K N -0.144 120.198 120.400 -0.096 0.000 2.167 22 K HA -0.034 4.287 4.320 0.001 0.000 0.203 22 K C 1.475 177.999 176.600 -0.128 0.000 1.052 22 K CA 0.677 56.905 56.287 -0.098 0.000 0.956 22 K CB -0.010 32.455 32.500 -0.058 0.000 0.735 22 K HN 0.239 8.489 8.250 -0.000 0.000 0.451 23 N N 1.346 119.976 118.700 -0.117 0.000 2.106 23 N HA -0.147 4.593 4.740 0.001 0.000 0.188 23 N C 1.199 176.584 175.510 -0.209 0.000 1.029 23 N CA 1.391 54.364 53.050 -0.128 0.000 0.848 23 N CB -0.167 38.267 38.487 -0.088 0.000 1.007 23 N HN 0.141 8.521 8.380 -0.000 0.000 0.423 24 D N 0.599 120.860 120.400 -0.232 0.000 2.117 24 D HA -0.106 4.535 4.640 0.001 0.000 0.197 24 D C 1.988 178.012 176.300 -0.460 0.000 0.987 24 D CA 0.720 54.488 54.000 -0.387 0.000 0.829 24 D CB -0.271 40.420 40.800 -0.181 0.000 0.961 24 D HN 0.270 8.640 8.370 -0.000 0.000 0.460 25 L N 0.608 121.583 121.223 -0.413 0.000 2.017 25 L HA -0.157 4.183 4.340 0.001 0.000 0.208 25 L C 2.561 179.175 176.870 -0.427 0.000 1.073 25 L CA 0.955 55.461 54.840 -0.555 0.000 0.745 25 L CB -0.479 41.283 42.059 -0.494 0.000 0.894 25 L HN -0.082 8.148 8.230 -0.000 0.000 0.432 26 K N 1.080 121.323 120.400 -0.262 0.000 2.063 26 K HA -0.195 4.126 4.320 0.001 0.000 0.208 26 K C 2.211 178.714 176.600 -0.162 0.000 1.048 26 K CA 1.858 58.046 56.287 -0.165 0.000 0.928 26 K CB -0.192 32.240 32.500 -0.113 0.000 0.713 26 K HN 0.461 8.711 8.250 -0.000 0.000 0.442 27 R N -0.440 119.929 120.500 -0.217 0.000 2.073 27 R HA 0.002 4.343 4.340 0.001 0.000 0.229 27 R C 2.215 178.401 176.300 -0.189 0.000 1.120 27 R CA 1.118 57.103 56.100 -0.192 0.000 0.967 27 R CB -0.837 29.307 30.300 -0.261 0.000 0.862 27 R HN -0.134 8.136 8.270 -0.000 0.000 0.436 28 V N 1.320 121.036 119.914 -0.330 0.000 2.343 28 V HA -0.256 3.864 4.120 0.001 0.000 0.247 28 V C 2.660 178.649 176.094 -0.176 0.000 1.051 28 V CA 2.157 64.240 62.300 -0.362 0.000 1.036 28 V CB -0.340 31.215 31.823 -0.448 0.000 0.654 28 V HN 0.534 8.724 8.190 -0.000 0.000 0.451 29 S N -0.202 115.397 115.700 -0.170 0.000 2.348 29 S HA -0.235 4.235 4.470 0.001 0.000 0.221 29 S C 1.762 176.394 174.600 0.053 0.000 1.033 29 S CA 1.992 60.221 58.200 0.049 0.000 1.010 29 S CB -0.447 62.818 63.200 0.108 0.000 0.891 29 S HN 0.653 8.963 8.310 -0.000 0.000 0.442 30 D N 0.189 120.601 120.400 0.020 0.000 2.144 30 D HA -0.043 4.598 4.640 0.001 0.000 0.199 30 D C 1.513 177.852 176.300 0.065 0.000 0.984 30 D CA 0.796 54.814 54.000 0.030 0.000 0.834 30 D CB -0.475 40.334 40.800 0.015 0.000 0.955 30 D HN 0.482 8.852 8.370 -0.000 0.000 0.465 31 F N 1.206 121.119 119.950 -0.063 0.000 2.084 31 F HA -0.073 4.455 4.527 0.001 0.000 0.296 31 F C 2.039 177.853 175.800 0.022 0.000 1.111 31 F CA 1.158 59.141 58.000 -0.028 0.000 1.224 31 F CB -0.326 38.629 39.000 -0.074 0.000 0.991 31 F HN -0.118 8.182 8.300 -0.000 0.000 0.471 32 L N 0.037 121.233 121.223 -0.045 0.000 2.141 32 L HA -0.152 4.188 4.340 0.001 0.000 0.209 32 L C 2.686 179.526 176.870 -0.049 0.000 1.094 32 L CA 1.266 56.067 54.840 -0.065 0.000 0.763 32 L CB -0.783 41.306 42.059 0.051 0.000 0.908 32 L HN 0.148 8.378 8.230 -0.000 0.000 0.437 33 R N 0.754 121.247 120.500 -0.012 0.000 2.091 33 R HA -0.175 4.165 4.340 0.001 0.000 0.238 33 R C 1.929 178.229 176.300 -0.000 0.000 1.136 33 R CA 1.757 57.860 56.100 0.005 0.000 0.959 33 R CB -0.113 30.194 30.300 0.011 0.000 0.856 33 R HN 0.419 8.689 8.270 -0.000 0.000 0.437 34 N N 0.711 119.381 118.700 -0.051 0.000 2.188 34 N HA -0.118 4.622 4.740 0.001 0.000 0.184 34 N C 1.496 176.995 175.510 -0.019 0.000 1.018 34 N CA 0.966 53.998 53.050 -0.031 0.000 0.858 34 N CB -0.134 38.310 38.487 -0.072 0.000 0.989 34 N HN 0.142 8.522 8.380 -0.000 0.000 0.426 35 K N 0.991 121.309 120.400 -0.137 0.000 2.057 35 K HA -0.042 4.278 4.320 0.001 0.000 0.207 35 K C 1.962 178.540 176.600 -0.037 0.000 1.049 35 K CA 0.377 56.596 56.287 -0.114 0.000 0.931 35 K CB -0.731 31.680 32.500 -0.149 0.000 0.714 35 K HN 0.143 8.393 8.250 -0.000 0.000 0.440 36 L N 0.279 121.496 121.223 -0.011 0.000 2.093 36 L HA -0.146 4.194 4.340 0.001 0.000 0.208 36 L C 2.281 179.169 176.870 0.029 0.000 1.085 36 L CA 1.508 56.349 54.840 0.001 0.000 0.755 36 L CB -0.651 41.412 42.059 0.006 0.000 0.904 36 L HN 0.154 8.384 8.230 -0.000 0.000 0.435 37 Y N 0.248 120.515 120.300 -0.055 0.000 2.200 37 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 37 Y C 2.188 178.063 175.900 -0.042 0.000 1.137 37 Y CA 1.950 60.024 58.100 -0.043 0.000 1.163 37 Y CB -0.244 38.193 38.460 -0.038 0.000 0.988 37 Y HN 0.289 8.569 8.280 -0.000 0.000 0.518 38 D N 0.236 120.650 120.400 0.023 0.000 2.178 38 D HA -0.188 4.453 4.640 0.001 0.000 0.201 38 D C 2.302 178.533 176.300 -0.114 0.000 0.980 38 D CA 1.323 55.290 54.000 -0.055 0.000 0.842 38 D CB -0.355 40.444 40.800 -0.000 0.000 0.948 38 D HN 0.409 8.779 8.370 -0.000 0.000 0.472 39 L N 0.114 121.279 121.223 -0.097 0.000 2.017 39 L HA -0.146 4.194 4.340 0.001 0.000 0.208 39 L C 2.523 179.318 176.870 -0.125 0.000 1.073 39 L CA 0.768 55.552 54.840 -0.094 0.000 0.745 39 L CB -0.343 41.672 42.059 -0.073 0.000 0.894 39 L HN 0.054 8.284 8.230 -0.000 0.000 0.432 40 L N -0.625 120.494 121.223 -0.173 0.000 2.093 40 L HA -0.169 4.172 4.340 0.001 0.000 0.208 40 L C 2.841 179.553 176.870 -0.262 0.000 1.085 40 L CA 0.984 55.700 54.840 -0.208 0.000 0.755 40 L CB -0.677 41.240 42.059 -0.237 0.000 0.904 40 L HN 0.235 8.465 8.230 -0.000 0.000 0.435 41 A N -0.357 122.241 122.820 -0.369 0.000 1.902 41 A HA -0.136 4.184 4.320 0.001 0.000 0.217 41 A C 2.322 179.811 177.584 -0.158 0.000 1.181 41 A CA 1.684 53.533 52.037 -0.314 0.000 0.623 41 A CB -0.711 18.096 19.000 -0.322 0.000 0.818 41 A HN 0.191 8.341 8.150 -0.000 0.000 0.443 42 V N -0.230 119.607 119.914 -0.128 0.000 2.358 42 V HA -0.194 3.926 4.120 0.001 0.000 0.246 42 V C 3.047 179.100 176.094 -0.068 0.000 1.047 42 V CA 1.717 63.968 62.300 -0.082 0.000 1.035 42 V CB -1.181 30.599 31.823 -0.072 0.000 0.658 42 V HN 0.610 8.800 8.190 -0.000 0.000 0.452 43 A N -0.043 122.731 122.820 -0.077 0.000 1.883 43 A HA -0.321 3.999 4.320 0.001 0.000 0.217 43 A C 2.279 179.843 177.584 -0.033 0.000 1.186 43 A CA 2.221 54.229 52.037 -0.049 0.000 0.624 43 A CB -0.607 18.359 19.000 -0.057 0.000 0.822 43 A HN 0.655 8.805 8.150 -0.000 0.000 0.444 44 E N -0.386 119.779 120.200 -0.059 0.000 2.097 44 E HA -0.280 4.071 4.350 0.001 0.000 0.196 44 E C 2.259 178.856 176.600 -0.005 0.000 1.000 44 E CA 1.465 57.842 56.400 -0.038 0.000 0.804 44 E CB -0.180 29.482 29.700 -0.064 0.000 0.740 44 E HN 0.614 8.974 8.360 -0.000 0.000 0.454 45 R N 0.060 120.554 120.500 -0.011 0.000 2.081 45 R HA -0.125 4.216 4.340 0.001 0.000 0.235 45 R C 1.952 178.283 176.300 0.051 0.000 1.131 45 R CA 1.710 57.819 56.100 0.015 0.000 0.960 45 R CB -0.081 30.215 30.300 -0.006 0.000 0.856 45 R HN 0.212 8.482 8.270 -0.000 0.000 0.436 46 N N 0.532 119.249 118.700 0.029 0.000 2.244 46 N HA -0.106 4.634 4.740 0.001 0.000 0.183 46 N C 1.544 177.125 175.510 0.118 0.000 1.016 46 N CA 1.303 54.386 53.050 0.055 0.000 0.866 46 N CB -0.302 38.188 38.487 0.006 0.000 0.980 46 N HN 0.289 8.669 8.380 -0.000 0.000 0.430 47 A N 1.695 124.568 122.820 0.089 0.000 1.877 47 A HA -0.141 4.179 4.320 0.001 0.000 0.216 47 A C 2.127 179.773 177.584 0.104 0.000 1.186 47 A CA 1.405 53.507 52.037 0.108 0.000 0.620 47 A CB -0.375 18.676 19.000 0.085 0.000 0.822 47 A HN 0.239 8.389 8.150 -0.000 0.000 0.443 48 K N -1.820 118.632 120.400 0.087 0.000 2.097 48 K HA -0.149 4.172 4.320 0.001 0.000 0.206 48 K C 1.929 178.581 176.600 0.086 0.000 1.049 48 K CA 1.560 57.889 56.287 0.071 0.000 0.933 48 K CB -0.356 32.177 32.500 0.055 0.000 0.717 48 K HN 0.631 8.881 8.250 -0.000 0.000 0.442 49 Y N 2.118 122.422 120.300 0.006 0.000 2.274 49 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 49 Y C 1.284 177.186 175.900 0.004 0.000 1.145 49 Y CA 1.336 59.438 58.100 0.003 0.000 1.203 49 Y CB 0.050 38.511 38.460 0.001 0.000 0.984 49 Y HN 0.054 8.334 8.280 -0.000 0.000 0.533 50 N N 0.173 118.952 118.700 0.131 0.000 2.314 50 N HA 0.089 4.830 4.740 0.001 0.000 0.200 50 N C 1.003 176.509 175.510 -0.007 0.000 1.135 50 N CA 0.937 54.017 53.050 0.050 0.000 0.835 50 N CB 0.125 38.682 38.487 0.116 0.000 0.989 50 N HN 0.515 8.895 8.380 -0.000 0.000 0.478 51 G N 1.304 110.092 108.800 -0.021 0.000 2.198 51 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 51 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 51 G C 0.067 174.977 174.900 0.018 0.000 1.025 51 G CA 0.032 45.122 45.100 -0.017 0.000 0.769 51 G HN 0.323 8.613 8.290 -0.000 0.000 0.507 52 R N -0.896 119.634 120.500 0.051 0.000 2.732 52 R HA 0.502 4.843 4.340 0.001 0.000 0.278 52 R C 0.093 176.442 176.300 0.081 0.000 0.976 52 R CA -0.542 55.610 56.100 0.088 0.000 0.963 52 R CB 1.090 31.482 30.300 0.154 0.000 1.150 52 R HN 0.106 8.376 8.270 -0.000 0.000 0.478 53 D N 1.088 121.539 120.400 0.084 0.000 2.395 53 D HA 0.215 4.855 4.640 0.001 0.000 0.213 53 D C -0.629 175.693 176.300 0.036 0.000 1.110 53 D CA 0.226 54.256 54.000 0.050 0.000 0.835 53 D CB 0.385 41.207 40.800 0.037 0.000 0.965 53 D HN 0.197 8.567 8.370 -0.000 0.000 0.505 54 L N 0.816 122.080 121.223 0.069 0.000 2.422 54 L HA 0.473 4.813 4.340 0.001 0.000 0.264 54 L C -0.641 176.182 176.870 -0.079 0.000 0.984 54 L CA -1.034 53.772 54.840 -0.056 0.000 0.819 54 L CB 2.663 44.646 42.059 -0.127 0.000 1.330 54 L HN -0.151 8.079 8.230 -0.000 0.000 0.410 55 I N 2.488 122.932 120.570 -0.210 0.000 2.325 55 I HA 0.268 4.438 4.170 0.001 0.000 0.291 55 I C -0.659 175.266 176.117 -0.321 0.000 1.019 55 I CA 0.063 61.278 61.300 -0.142 0.000 1.302 55 I CB 0.588 38.520 38.000 -0.114 0.000 1.401 55 I HN 0.289 8.499 8.210 -0.000 0.000 0.485 56 F N 3.501 123.445 119.950 -0.009 0.000 2.557 56 F HA 0.270 4.798 4.527 0.001 0.000 0.336 56 F C 1.577 177.370 175.800 -0.011 0.000 1.058 56 F CA -0.552 57.443 58.000 -0.007 0.000 0.988 56 F CB 0.962 39.960 39.000 -0.002 0.000 1.275 56 F HN 0.476 8.776 8.300 -0.000 0.000 0.488 57 E N 1.095 121.409 120.200 0.191 0.000 2.065 57 E HA -0.200 4.150 4.350 0.001 0.000 0.201 57 E C -0.948 175.695 176.600 0.073 0.000 1.016 57 E CA 1.859 58.316 56.400 0.094 0.000 0.818 57 E CB -0.916 28.832 29.700 0.082 0.000 0.749 57 E HN 0.369 8.729 8.360 -0.000 0.000 0.453 58 P HA -0.129 4.291 4.420 -0.000 0.000 0.221 58 P C 0.353 177.677 177.300 0.040 0.000 1.145 58 P CA 1.203 64.331 63.100 0.048 0.000 0.795 58 P CB -0.002 31.722 31.700 0.040 0.000 0.775 59 D N -0.990 119.449 120.400 0.064 0.000 2.178 59 D HA -0.044 4.597 4.640 0.001 0.000 0.202 59 D C 0.610 176.911 176.300 0.002 0.000 0.974 59 D CA 0.742 54.767 54.000 0.041 0.000 0.841 59 D CB -0.325 40.513 40.800 0.063 0.000 0.953 59 D HN 0.154 8.524 8.370 -0.000 0.000 0.478 60 L N 2.669 123.890 121.223 -0.003 0.000 2.410 60 L HA 0.126 4.466 4.340 0.001 0.000 0.273 60 L C -1.805 175.047 176.870 -0.030 0.000 1.152 60 L CA -1.063 53.761 54.840 -0.027 0.000 0.855 60 L CB 0.049 42.091 42.059 -0.028 0.000 1.129 60 L HN -0.128 8.102 8.230 -0.000 0.000 0.463 61 P HA 0.111 4.531 4.420 -0.000 0.000 0.241 61 P C -0.417 176.855 177.300 -0.046 0.000 1.760 61 P CA 0.191 63.263 63.100 -0.045 0.000 1.081 61 P CB -0.328 31.340 31.700 -0.053 0.000 1.975 62 I N 1.773 122.321 120.570 -0.036 0.000 2.291 62 I HA 0.304 4.474 4.170 0.001 0.000 0.290 62 I C 1.048 177.147 176.117 -0.031 0.000 1.050 62 I CA -0.820 60.458 61.300 -0.035 0.000 1.245 62 I CB 1.206 39.192 38.000 -0.024 0.000 1.405 62 I HN 0.156 8.366 8.210 -0.000 0.000 0.478 63 A N 6.186 128.983 122.820 -0.039 0.000 2.346 63 A HA 0.172 4.493 4.320 0.001 0.000 0.252 63 A C 1.522 179.092 177.584 -0.024 0.000 1.089 63 A CA -0.268 51.749 52.037 -0.033 0.000 0.797 63 A CB 0.450 19.427 19.000 -0.039 0.000 1.047 63 A HN 0.853 9.003 8.150 -0.000 0.000 0.494 64 K N 0.794 121.183 120.400 -0.018 0.000 2.044 64 K HA -0.191 4.130 4.320 0.001 0.000 0.210 64 K C 1.877 178.472 176.600 -0.009 0.000 1.049 64 K CA 2.072 58.353 56.287 -0.010 0.000 0.927 64 K CB -0.629 31.866 32.500 -0.008 0.000 0.713 64 K HN 0.835 9.085 8.250 -0.000 0.000 0.443 65 G N 1.472 110.264 108.800 -0.014 0.000 2.446 65 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 65 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 65 G C 1.386 176.278 174.900 -0.013 0.000 1.168 65 G CA 0.977 46.069 45.100 -0.012 0.000 0.771 65 G HN 0.338 8.628 8.290 -0.000 0.000 0.551 66 L N 0.351 121.558 121.223 -0.028 0.000 2.141 66 L HA 0.032 4.373 4.340 0.001 0.000 0.209 66 L C 2.696 179.562 176.870 -0.006 0.000 1.094 66 L CA 2.241 57.063 54.840 -0.030 0.000 0.763 66 L CB -0.599 41.426 42.059 -0.056 0.000 0.908 66 L HN 0.309 8.539 8.230 -0.000 0.000 0.437 67 Q N 0.275 120.073 119.800 -0.004 0.000 2.124 67 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 67 Q C 1.998 178.012 176.000 0.022 0.000 0.977 67 Q CA 2.133 57.942 55.803 0.009 0.000 0.850 67 Q CB -0.205 28.536 28.738 0.006 0.000 0.901 67 Q HN 0.682 8.952 8.270 -0.000 0.000 0.429 68 E N -1.121 119.090 120.200 0.018 0.000 2.150 68 E HA -0.106 4.245 4.350 0.001 0.000 0.193 68 E C 1.801 178.426 176.600 0.041 0.000 0.985 68 E CA 1.411 57.827 56.400 0.026 0.000 0.814 68 E CB -0.012 29.699 29.700 0.018 0.000 0.752 68 E HN 0.349 8.709 8.360 -0.000 0.000 0.466 69 T N 1.581 116.159 114.554 0.041 0.000 2.867 69 T HA -0.101 4.250 4.350 0.001 0.000 0.268 69 T C 1.769 176.528 174.700 0.099 0.000 1.057 69 T CA 0.544 62.682 62.100 0.063 0.000 1.136 69 T CB -0.102 68.796 68.868 0.049 0.000 0.874 69 T HN 0.040 8.280 8.240 -0.000 0.000 0.466 70 L N 1.223 122.497 121.223 0.085 0.000 2.093 70 L HA -0.029 4.312 4.340 0.001 0.000 0.208 70 L C 2.307 179.278 176.870 0.169 0.000 1.085 70 L CA 1.684 56.603 54.840 0.132 0.000 0.755 70 L CB -0.618 41.490 42.059 0.082 0.000 0.904 70 L HN 0.058 8.288 8.230 -0.000 0.000 0.435 71 Q N -0.207 119.652 119.800 0.097 0.000 2.119 71 Q HA -0.146 4.194 4.340 0.001 0.000 0.201 71 Q C 2.111 178.145 176.000 0.056 0.000 0.972 71 Q CA 1.244 57.085 55.803 0.065 0.000 0.847 71 Q CB -0.278 28.483 28.738 0.038 0.000 0.903 71 Q HN 0.598 8.868 8.270 -0.000 0.000 0.433 72 E N 0.155 120.401 120.200 0.077 0.000 2.077 72 E HA -0.154 4.197 4.350 0.001 0.000 0.193 72 E C 1.817 178.465 176.600 0.079 0.000 0.989 72 E CA 0.679 57.119 56.400 0.067 0.000 0.800 72 E CB -0.390 29.357 29.700 0.079 0.000 0.746 72 E HN 0.315 8.675 8.360 -0.000 0.000 0.452 73 F N 2.106 122.060 119.950 0.006 0.000 2.102 73 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 73 F C 2.198 177.998 175.800 -0.001 0.000 1.105 73 F CA 1.424 59.425 58.000 0.002 0.000 1.239 73 F CB -0.152 38.849 39.000 0.000 0.000 0.991 73 F HN -0.175 8.125 8.300 -0.000 0.000 0.474 74 R N 0.145 120.501 120.500 -0.241 0.000 2.293 74 R HA -0.039 4.302 4.340 0.001 0.000 0.219 74 R C 0.686 176.832 176.300 -0.257 0.000 1.091 74 R CA 0.495 56.402 56.100 -0.321 0.000 1.004 74 R CB -0.144 30.116 30.300 -0.067 0.000 0.865 74 R HN 0.308 8.578 8.270 -0.000 0.000 0.469 78 T N 0.549 114.977 114.554 -0.210 0.000 3.209 78 T HA 0.526 4.877 4.350 0.001 0.000 0.366 78 T C 0.104 174.776 174.700 -0.046 0.000 1.293 78 T CA -0.300 61.745 62.100 -0.093 0.000 1.417 78 T CB 1.052 69.913 68.868 -0.010 0.000 1.013 78 T HN 0.352 8.592 8.240 -0.000 0.000 0.572 79 A N 3.724 126.531 122.820 -0.021 0.000 2.450 79 A HA 0.651 4.972 4.320 0.001 0.000 0.255 79 A C -0.023 177.606 177.584 0.075 0.000 1.096 79 A CA -0.146 51.910 52.037 0.032 0.000 0.778 79 A CB 0.017 19.021 19.000 0.005 0.000 1.031 79 A HN 0.812 8.962 8.150 -0.000 0.000 0.494 80 L N 2.767 124.063 121.223 0.122 0.000 2.322 80 L HA 0.335 4.676 4.340 0.001 0.000 0.281 80 L C 0.408 177.293 176.870 0.026 0.000 1.014 80 L CA -0.494 54.383 54.840 0.063 0.000 0.815 80 L CB 1.594 43.687 42.059 0.055 0.000 1.247 80 L HN 0.773 9.004 8.230 -0.000 0.000 0.421 81 E N 2.145 122.345 120.200 0.000 0.000 2.418 81 E HA -0.042 4.308 4.350 0.001 0.000 0.261 81 E C 0.559 177.153 176.600 -0.010 0.000 1.070 81 E CA -0.195 56.203 56.400 -0.003 0.000 0.931 81 E CB 1.214 30.909 29.700 -0.009 0.000 0.954 81 E HN 0.478 8.838 8.360 -0.000 0.000 0.439 82 L N 3.057 124.277 121.223 -0.005 0.000 2.162 82 L HA -0.076 4.265 4.340 0.001 0.000 0.205 82 L C 1.876 178.740 176.870 -0.011 0.000 1.086 82 L CA 1.451 56.286 54.840 -0.008 0.000 0.778 82 L CB -0.390 41.666 42.059 -0.004 0.000 0.928 82 L HN 0.471 8.701 8.230 -0.000 0.000 0.446 83 K N 0.915 121.310 120.400 -0.008 0.000 2.034 83 K HA -0.161 4.159 4.320 0.001 0.000 0.214 83 K C -0.128 176.468 176.600 -0.007 0.000 1.051 83 K CA 2.088 58.371 56.287 -0.006 0.000 0.931 83 K CB -1.585 30.913 32.500 -0.004 0.000 0.715 83 K HN 0.282 8.532 8.250 -0.000 0.000 0.446 84 P HA -0.101 4.319 4.420 -0.000 0.000 0.218 84 P C 1.533 178.827 177.300 -0.011 0.000 1.148 84 P CA 0.899 63.993 63.100 -0.011 0.000 0.822 84 P CB 0.076 31.762 31.700 -0.023 0.000 0.784 85 V N -0.584 119.319 119.914 -0.018 0.000 2.323 85 V HA -0.198 3.923 4.120 0.001 0.000 0.244 85 V C 2.437 178.531 176.094 -0.001 0.000 1.041 85 V CA 1.563 63.854 62.300 -0.015 0.000 1.025 85 V CB -1.289 30.518 31.823 -0.027 0.000 0.656 85 V HN 0.059 8.249 8.190 -0.000 0.000 0.451 86 L N -0.092 121.129 121.223 -0.002 0.000 2.083 86 L HA -0.178 4.162 4.340 0.001 0.000 0.209 86 L C 2.371 179.244 176.870 0.006 0.000 1.083 86 L CA 1.516 56.359 54.840 0.004 0.000 0.752 86 L CB -0.754 41.305 42.059 -0.001 0.000 0.899 86 L HN 0.341 8.571 8.230 -0.000 0.000 0.433 87 D N 0.212 120.613 120.400 0.002 0.000 2.144 87 D HA -0.131 4.509 4.640 0.001 0.000 0.200 87 D C 2.232 178.533 176.300 0.001 0.000 0.978 87 D CA 1.433 55.433 54.000 0.001 0.000 0.833 87 D CB -0.002 40.799 40.800 0.001 0.000 0.961 87 D HN 0.288 8.658 8.370 -0.000 0.000 0.470 88 A N 0.556 123.379 122.820 0.004 0.000 1.877 88 A HA -0.100 4.220 4.320 0.001 0.000 0.216 88 A C 2.319 179.899 177.584 -0.007 0.000 1.186 88 A CA 0.868 52.907 52.037 0.004 0.000 0.620 88 A CB -0.784 18.226 19.000 0.016 0.000 0.822 88 A HN 0.220 8.370 8.150 -0.000 0.000 0.443 89 L N -0.688 120.540 121.223 0.008 0.000 2.275 89 L HA -0.131 4.209 4.340 0.001 0.000 0.215 89 L C 2.830 179.698 176.870 -0.004 0.000 1.119 89 L CA 0.687 55.539 54.840 0.021 0.000 0.790 89 L CB -0.406 41.701 42.059 0.080 0.000 0.919 89 L HN 0.433 8.663 8.230 -0.000 0.000 0.443 90 A N 0.031 122.848 122.820 -0.004 0.000 2.172 90 A HA -0.007 4.313 4.320 0.001 0.000 0.216 90 A C 2.392 179.954 177.584 -0.037 0.000 1.154 90 A CA 1.263 53.294 52.037 -0.010 0.000 0.701 90 A CB -0.410 18.587 19.000 -0.003 0.000 0.789 90 A HN 0.376 8.526 8.150 -0.000 0.000 0.465 91 A N -0.801 121.985 122.820 -0.058 0.000 2.167 91 A HA 0.404 4.724 4.320 0.001 0.000 0.214 91 A C 0.902 178.412 177.584 -0.125 0.000 1.151 91 A CA 0.224 52.217 52.037 -0.072 0.000 0.735 91 A CB -0.229 18.734 19.000 -0.063 0.000 0.802 91 A HN 0.443 8.593 8.150 -0.000 0.000 0.467 92 L N -0.619 120.487 121.223 -0.195 0.000 2.358 92 L HA 0.380 4.721 4.340 0.001 0.000 0.268 92 L C -2.458 174.278 176.870 -0.224 0.000 1.032 92 L CA -2.565 52.058 54.840 -0.361 0.000 0.805 92 L CB 0.748 42.296 42.059 -0.851 0.000 1.253 92 L HN -0.106 8.124 8.230 -0.000 0.000 0.452 93 P HA 0.061 4.481 4.420 -0.000 0.000 0.261 93 P C -2.441 174.936 177.300 0.129 0.000 1.183 93 P CA -0.474 62.629 63.100 0.004 0.000 0.761 93 P CB -0.145 31.586 31.700 0.051 0.000 0.785 94 P HA 0.093 4.513 4.420 -0.000 0.000 0.268 94 P C -0.224 177.141 177.300 0.108 0.000 1.205 94 P CA 0.155 63.316 63.100 0.103 0.000 0.771 94 P CB 0.469 32.199 31.700 0.050 0.000 0.858 95 L N 2.148 123.424 121.223 0.087 0.000 2.439 95 L HA 0.134 4.474 4.340 0.001 0.000 0.261 95 L C 1.792 178.671 176.870 0.014 0.000 1.153 95 L CA -0.113 54.745 54.840 0.030 0.000 0.808 95 L CB 0.348 42.386 42.059 -0.034 0.000 1.126 95 L HN 0.453 8.683 8.230 -0.000 0.000 0.460 96 D N 0.978 121.381 120.400 0.004 0.000 2.117 96 D HA -0.050 4.590 4.640 0.001 0.000 0.198 96 D C 0.462 176.759 176.300 -0.006 0.000 0.982 96 D CA 1.124 55.126 54.000 0.003 0.000 0.828 96 D CB 0.314 41.116 40.800 0.004 0.000 0.967 96 D HN 0.235 8.605 8.370 -0.000 0.000 0.464 97 L N 1.541 122.754 121.223 -0.017 0.000 2.334 97 L HA 0.302 4.642 4.340 0.001 0.000 0.275 97 L C 0.608 177.453 176.870 -0.042 0.000 1.036 97 L CA -0.849 53.976 54.840 -0.025 0.000 0.807 97 L CB 1.695 43.739 42.059 -0.024 0.000 1.231 97 L HN 0.015 8.245 8.230 -0.000 0.000 0.438 98 E N 1.351 121.520 120.200 -0.051 0.000 2.314 98 E HA 0.445 4.796 4.350 0.001 0.000 0.262 98 E C -0.562 175.969 176.600 -0.116 0.000 1.093 98 E CA -0.889 55.471 56.400 -0.067 0.000 0.908 98 E CB 1.713 31.377 29.700 -0.059 0.000 1.091 98 E HN 0.348 8.708 8.360 -0.000 0.000 0.425 99 V N -1.242 118.596 119.914 -0.127 0.000 2.644 99 V HA 0.675 4.796 4.120 0.001 0.000 0.295 99 V C 0.382 176.324 176.094 -0.254 0.000 1.053 99 V CA -0.549 61.639 62.300 -0.187 0.000 0.987 99 V CB 0.880 32.622 31.823 -0.134 0.000 1.006 99 V HN 0.896 9.086 8.190 -0.000 0.000 0.472 100 A N 2.696 125.251 122.820 -0.442 0.000 2.366 100 A HA 0.359 4.680 4.320 0.001 0.000 0.250 100 A C 1.214 178.658 177.584 -0.234 0.000 1.099 100 A CA -0.077 51.656 52.037 -0.507 0.000 0.794 100 A CB -0.000 18.322 19.000 -1.129 0.000 1.056 100 A HN 0.980 9.130 8.150 -0.000 0.000 0.499 101 E N 0.513 120.634 120.200 -0.132 0.000 2.110 101 E HA -0.202 4.149 4.350 0.001 0.000 0.193 101 E C 1.553 178.134 176.600 -0.032 0.000 0.988 101 E CA 1.597 57.964 56.400 -0.055 0.000 0.804 101 E CB -0.328 29.364 29.700 -0.013 0.000 0.745 101 E HN 0.843 9.203 8.360 -0.000 0.000 0.458 102 D N 0.267 120.662 120.400 -0.010 0.000 2.149 102 D HA -0.133 4.507 4.640 0.001 0.000 0.198 102 D C 1.979 178.279 176.300 -0.000 0.000 0.990 102 D CA 0.981 54.997 54.000 0.027 0.000 0.839 102 D CB -0.620 40.239 40.800 0.098 0.000 0.948 102 D HN 0.086 8.456 8.370 -0.000 0.000 0.460 103 V N 0.358 120.245 119.914 -0.045 0.000 2.407 103 V HA -0.108 4.013 4.120 0.001 0.000 0.245 103 V C 2.845 178.913 176.094 -0.044 0.000 1.041 103 V CA 1.346 63.617 62.300 -0.048 0.000 1.040 103 V CB -0.695 31.075 31.823 -0.089 0.000 0.671 103 V HN 0.141 8.331 8.190 -0.000 0.000 0.455 104 R N 0.812 121.279 120.500 -0.055 0.000 2.112 104 R HA -0.216 4.124 4.340 0.001 0.000 0.242 104 R C 2.113 178.400 176.300 -0.021 0.000 1.137 104 R CA 2.253 58.329 56.100 -0.040 0.000 0.944 104 R CB -0.278 29.997 30.300 -0.042 0.000 0.857 104 R HN 0.539 8.809 8.270 -0.000 0.000 0.435 105 N N 0.467 119.160 118.700 -0.012 0.000 2.459 105 N HA -0.130 4.610 4.740 0.001 0.000 0.181 105 N C 1.540 177.056 175.510 0.011 0.000 1.046 105 N CA 0.554 53.606 53.050 0.003 0.000 0.904 105 N CB -0.080 38.413 38.487 0.010 0.000 0.964 105 N HN 0.216 8.596 8.380 -0.000 0.000 0.444 106 L N 1.043 122.269 121.223 0.005 0.000 2.240 106 L HA 0.118 4.458 4.340 0.001 0.000 0.211 106 L C 1.890 178.755 176.870 -0.007 0.000 1.106 106 L CA 0.845 55.692 54.840 0.011 0.000 0.793 106 L CB -0.396 41.669 42.059 0.009 0.000 0.927 106 L HN 0.004 8.234 8.230 -0.000 0.000 0.446 107 L N 0.770 121.981 121.223 -0.020 0.000 2.013 107 L HA -0.178 4.162 4.340 0.001 0.000 0.212 107 L C -0.153 176.686 176.870 -0.053 0.000 1.073 107 L CA 1.836 56.655 54.840 -0.034 0.000 0.753 107 L CB -2.259 39.783 42.059 -0.028 0.000 0.890 107 L HN 0.300 8.530 8.230 -0.000 0.000 0.432 108 P HA -0.161 4.259 4.420 -0.000 0.000 0.218 108 P C 1.124 178.352 177.300 -0.120 0.000 1.149 108 P CA 1.400 64.462 63.100 -0.063 0.000 0.817 108 P CB 0.018 31.709 31.700 -0.016 0.000 0.785 109 E N -0.113 120.058 120.200 -0.048 0.000 2.107 109 E HA -0.057 4.293 4.350 0.001 0.000 0.191 109 E C 2.260 178.681 176.600 -0.299 0.000 0.982 109 E CA 0.672 57.040 56.400 -0.054 0.000 0.809 109 E CB -0.438 29.363 29.700 0.168 0.000 0.756 109 E HN 0.273 8.633 8.360 -0.000 0.000 0.459 110 L N 0.565 121.690 121.223 -0.164 0.000 2.141 110 L HA -0.126 4.214 4.340 0.001 0.000 0.209 110 L C 2.551 179.297 176.870 -0.207 0.000 1.094 110 L CA 0.721 55.471 54.840 -0.150 0.000 0.763 110 L CB -0.368 41.644 42.059 -0.079 0.000 0.908 110 L HN 0.132 8.362 8.230 -0.000 0.000 0.437 111 A N 0.228 122.913 122.820 -0.224 0.000 1.902 111 A HA -0.129 4.192 4.320 0.001 0.000 0.217 111 A C 2.374 179.756 177.584 -0.336 0.000 1.181 111 A CA 1.731 53.646 52.037 -0.204 0.000 0.623 111 A CB -1.133 17.763 19.000 -0.172 0.000 0.818 111 A HN 0.436 8.586 8.150 -0.000 0.000 0.443 112 G N -0.572 107.812 108.800 -0.693 0.000 2.402 112 G HA2 0.036 3.996 3.960 0.001 0.000 0.216 112 G HA3 0.036 3.996 3.960 0.001 0.000 0.216 112 G C 1.764 176.230 174.900 -0.724 0.000 1.162 112 G CA 1.388 45.827 45.100 -1.103 0.000 0.777 112 G HN 0.785 9.075 8.290 -0.000 0.000 0.539 113 A N 0.675 123.125 122.820 -0.617 0.000 1.908 113 A HA 0.034 4.354 4.320 0.001 0.000 0.218 113 A C 2.439 179.995 177.584 -0.047 0.000 1.181 113 A CA 1.376 53.305 52.037 -0.180 0.000 0.627 113 A CB -0.449 18.494 19.000 -0.095 0.000 0.818 113 A HN 0.359 8.509 8.150 -0.000 0.000 0.445 114 L N -0.662 120.536 121.223 -0.042 0.000 2.083 114 L HA -0.151 4.189 4.340 0.001 0.000 0.209 114 L C 2.508 179.490 176.870 0.187 0.000 1.083 114 L CA 0.970 55.890 54.840 0.134 0.000 0.752 114 L CB -0.517 41.614 42.059 0.120 0.000 0.899 114 L HN 0.257 8.487 8.230 -0.000 0.000 0.433 115 V N -0.801 119.128 119.914 0.024 0.000 2.358 115 V HA -0.221 3.899 4.120 0.001 0.000 0.246 115 V C 2.426 178.461 176.094 -0.099 0.000 1.047 115 V CA 1.335 63.601 62.300 -0.056 0.000 1.035 115 V CB -0.109 31.667 31.823 -0.079 0.000 0.658 115 V HN 0.177 8.367 8.190 -0.000 0.000 0.452 116 V N 0.453 120.351 119.914 -0.027 0.000 2.287 116 V HA -0.282 3.839 4.120 0.001 0.000 0.248 116 V C 2.722 178.866 176.094 0.083 0.000 1.053 116 V CA 2.177 64.490 62.300 0.022 0.000 1.027 116 V CB -1.173 30.707 31.823 0.095 0.000 0.646 116 V HN 0.562 8.752 8.190 -0.000 0.000 0.447 117 A N -1.212 121.711 122.820 0.172 0.000 1.933 117 A HA -0.266 4.055 4.320 0.001 0.000 0.218 117 A C 2.162 179.975 177.584 0.381 0.000 1.175 117 A CA 2.050 54.252 52.037 0.275 0.000 0.628 117 A CB -0.762 18.422 19.000 0.308 0.000 0.814 117 A HN 0.645 8.795 8.150 -0.000 0.000 0.444 118 Y N 0.478 120.908 120.300 0.218 0.000 2.200 118 Y HA -0.050 4.501 4.550 0.001 0.000 0.290 118 Y C 2.628 178.499 175.900 -0.047 0.000 1.137 118 Y CA 1.216 59.260 58.100 -0.093 0.000 1.163 118 Y CB -0.365 37.962 38.460 -0.221 0.000 0.988 118 Y HN 0.308 8.588 8.280 -0.000 0.000 0.518 119 A N 0.452 123.301 122.820 0.048 0.000 1.933 119 A HA -0.160 4.160 4.320 0.001 0.000 0.218 119 A C 2.258 179.868 177.584 0.044 0.000 1.175 119 A CA 1.693 53.750 52.037 0.033 0.000 0.628 119 A CB -0.496 18.407 19.000 -0.161 0.000 0.814 119 A HN 0.523 8.673 8.150 -0.000 0.000 0.444 120 R N -0.844 119.681 120.500 0.041 0.000 2.119 120 R HA 0.011 4.351 4.340 0.001 0.000 0.222 120 R C 1.950 178.266 176.300 0.026 0.000 1.088 120 R CA 1.076 57.203 56.100 0.044 0.000 0.984 120 R CB -0.397 29.941 30.300 0.062 0.000 0.884 120 R HN 0.378 8.648 8.270 -0.000 0.000 0.447 121 V N 1.724 121.647 119.914 0.016 0.000 2.343 121 V HA -0.239 3.882 4.120 0.001 0.000 0.247 121 V C 2.307 178.357 176.094 -0.074 0.000 1.051 121 V CA 1.645 63.941 62.300 -0.006 0.000 1.036 121 V CB -0.390 31.437 31.823 0.007 0.000 0.654 121 V HN 0.266 8.456 8.190 -0.000 0.000 0.451 122 L N -0.316 120.820 121.223 -0.146 0.000 2.012 122 L HA -0.224 4.117 4.340 0.001 0.000 0.210 122 L C 2.588 179.435 176.870 -0.039 0.000 1.073 122 L CA 1.831 56.599 54.840 -0.120 0.000 0.748 122 L CB -0.567 41.411 42.059 -0.135 0.000 0.891 122 L HN 0.247 8.477 8.230 -0.000 0.000 0.431 123 K N -0.111 120.280 120.400 -0.015 0.000 2.209 123 K HA -0.170 4.151 4.320 0.001 0.000 0.204 123 K C 1.997 178.601 176.600 0.007 0.000 1.048 123 K CA 1.125 57.414 56.287 0.003 0.000 0.940 123 K CB 0.036 32.548 32.500 0.021 0.000 0.729 123 K HN 0.188 8.438 8.250 -0.000 0.000 0.451 124 E N -0.009 120.195 120.200 0.006 0.000 2.112 124 E HA -0.054 4.296 4.350 0.001 0.000 0.190 124 E C 1.980 178.585 176.600 0.009 0.000 0.979 124 E CA 0.740 57.147 56.400 0.011 0.000 0.814 124 E CB -0.102 29.608 29.700 0.017 0.000 0.762 124 E HN 0.315 8.675 8.360 -0.000 0.000 0.460 125 L N 0.371 121.596 121.223 0.004 0.000 2.056 125 L HA -0.119 4.222 4.340 0.001 0.000 0.207 125 L C 0.728 177.613 176.870 0.025 0.000 1.078 125 L CA 0.999 55.843 54.840 0.006 0.000 0.749 125 L CB 0.018 42.074 42.059 -0.006 0.000 0.901 125 L HN -0.021 8.209 8.230 -0.000 0.000 0.433 126 D N -1.641 118.786 120.400 0.045 0.000 2.405 126 D HA 0.196 4.837 4.640 0.001 0.000 0.264 126 D C -1.892 174.423 176.300 0.025 0.000 1.240 126 D CA -1.796 52.238 54.000 0.058 0.000 0.893 126 D CB 1.214 42.104 40.800 0.151 0.000 1.198 126 D HN -0.213 8.157 8.370 -0.000 0.000 0.514 127 P HA -0.156 4.264 4.420 -0.000 0.000 0.217 127 P C 0.827 178.130 177.300 0.006 0.000 1.148 127 P CA 1.138 64.245 63.100 0.010 0.000 0.834 127 P CB 0.320 32.026 31.700 0.011 0.000 0.783 128 A N -1.890 120.934 122.820 0.006 0.000 2.275 128 A HA 0.091 4.412 4.320 0.001 0.000 0.212 128 A C 0.796 178.372 177.584 -0.015 0.000 1.201 128 A CA -0.220 51.818 52.037 0.000 0.000 0.843 128 A CB -0.970 18.033 19.000 0.005 0.000 0.873 128 A HN 0.120 8.270 8.150 -0.000 0.000 0.492 129 L N -0.004 121.201 121.223 -0.029 0.000 2.525 129 L HA 0.128 4.468 4.340 0.001 0.000 0.278 129 L C 1.036 177.858 176.870 -0.081 0.000 1.218 129 L CA 0.987 55.772 54.840 -0.093 0.000 0.878 129 L CB 0.413 42.372 42.059 -0.166 0.000 1.127 129 L HN 0.265 8.495 8.230 -0.000 0.000 0.492 130 K N 2.419 122.760 120.400 -0.097 0.000 2.450 130 K HA 0.236 4.556 4.320 0.001 0.000 0.206 130 K C -0.324 176.224 176.600 -0.086 0.000 1.148 130 K CA -0.060 56.189 56.287 -0.064 0.000 1.014 130 K CB 0.387 32.862 32.500 -0.042 0.000 0.966 130 K HN 0.705 8.955 8.250 -0.000 0.000 0.566 131 N N 0.928 119.537 118.700 -0.152 0.000 2.648 131 N HA 0.148 4.888 4.740 0.001 0.000 0.272 131 N C -3.155 172.180 175.510 -0.292 0.000 1.118 131 N CA -1.148 51.798 53.050 -0.173 0.000 0.973 131 N CB 1.893 40.309 38.487 -0.119 0.000 1.565 131 N HN -0.163 8.217 8.380 -0.000 0.000 0.542 132 P HA 0.091 4.511 4.420 -0.000 0.000 0.269 132 P C -0.813 176.317 177.300 -0.283 0.000 1.209 132 P CA 0.096 62.895 63.100 -0.502 0.000 0.776 132 P CB 1.478 32.838 31.700 -0.565 0.000 0.876 133 Q N 0.312 120.036 119.800 -0.126 0.000 2.445 133 Q HA 0.262 4.603 4.340 0.001 0.000 0.281 133 Q C 0.896 177.011 176.000 0.192 0.000 1.101 133 Q CA -0.561 55.308 55.803 0.109 0.000 0.833 133 Q CB 1.440 30.284 28.738 0.177 0.000 1.416 133 Q HN 0.294 8.564 8.270 -0.000 0.000 0.451 134 T N 0.656 115.320 114.554 0.184 0.000 2.802 134 T HA -0.232 4.119 4.350 0.001 0.000 0.269 134 T C 1.226 175.978 174.700 0.086 0.000 1.062 134 T CA 1.881 64.076 62.100 0.157 0.000 1.133 134 T CB -0.042 68.865 68.868 0.066 0.000 0.852 134 T HN 0.610 8.850 8.240 -0.000 0.000 0.485 135 E N 0.314 120.537 120.200 0.039 0.000 2.028 135 E HA -0.197 4.153 4.350 0.001 0.000 0.191 135 E C 1.944 178.442 176.600 -0.170 0.000 0.988 135 E CA 1.283 57.625 56.400 -0.096 0.000 0.799 135 E CB -0.094 29.486 29.700 -0.200 0.000 0.755 135 E HN 0.668 9.028 8.360 -0.000 0.000 0.447 136 H N -0.332 118.661 119.070 -0.128 0.000 2.326 136 H HA -0.051 4.506 4.556 0.001 0.000 0.301 136 H C 2.241 177.444 175.328 -0.208 0.000 1.081 136 H CA 1.676 57.606 56.048 -0.196 0.000 1.334 136 H CB -0.430 29.166 29.762 -0.277 0.000 1.385 136 H HN 0.296 8.576 8.280 -0.000 0.000 0.504 137 H N 0.990 120.092 119.070 0.054 0.000 2.390 137 H HA -0.117 4.439 4.556 0.001 0.000 0.298 137 H C 1.798 177.066 175.328 -0.100 0.000 1.106 137 H CA 1.569 57.620 56.048 0.004 0.000 1.297 137 H CB -0.035 29.738 29.762 0.019 0.000 1.375 137 H HN 0.604 8.884 8.280 -0.000 0.000 0.509 138 E N 0.451 120.666 120.200 0.024 0.000 2.150 138 E HA -0.106 4.245 4.350 0.001 0.000 0.193 138 E C 2.346 178.905 176.600 -0.068 0.000 0.985 138 E CA 0.360 56.734 56.400 -0.044 0.000 0.814 138 E CB 0.065 29.745 29.700 -0.032 0.000 0.752 138 E HN 0.439 8.799 8.360 -0.000 0.000 0.466 139 R N 0.447 120.899 120.500 -0.080 0.000 2.093 139 R HA 0.033 4.374 4.340 0.001 0.000 0.224 139 R C 2.342 178.587 176.300 -0.092 0.000 1.101 139 R CA 0.924 56.975 56.100 -0.081 0.000 0.979 139 R CB -0.144 30.094 30.300 -0.102 0.000 0.877 139 R HN 0.056 8.326 8.270 -0.000 0.000 0.441 140 A N 1.409 124.128 122.820 -0.167 0.000 1.898 140 A HA -0.164 4.156 4.320 0.001 0.000 0.216 140 A C 1.876 179.338 177.584 -0.203 0.000 1.181 140 A CA 1.212 53.071 52.037 -0.298 0.000 0.620 140 A CB -0.251 18.330 19.000 -0.699 0.000 0.819 140 A HN 0.269 8.419 8.150 -0.000 0.000 0.442 141 E N -0.488 119.574 120.200 -0.231 0.000 2.077 141 E HA -0.176 4.175 4.350 0.001 0.000 0.193 141 E C 2.342 178.996 176.600 0.092 0.000 0.989 141 E CA 0.939 57.166 56.400 -0.287 0.000 0.800 141 E CB -0.168 29.165 29.700 -0.612 0.000 0.746 141 E HN 0.492 8.852 8.360 -0.000 0.000 0.452 142 R N 0.381 120.905 120.500 0.040 0.000 2.091 142 R HA -0.130 4.210 4.340 0.001 0.000 0.238 142 R C 2.435 178.820 176.300 0.142 0.000 1.136 142 R CA 1.112 57.266 56.100 0.090 0.000 0.959 142 R CB -0.355 29.967 30.300 0.038 0.000 0.856 142 R HN 0.078 8.348 8.270 -0.000 0.000 0.437 143 V N 0.552 120.550 119.914 0.141 0.000 2.261 143 V HA -0.261 3.859 4.120 0.001 0.000 0.246 143 V C 2.036 178.318 176.094 0.313 0.000 1.047 143 V CA 1.866 64.276 62.300 0.184 0.000 1.015 143 V CB -0.600 31.321 31.823 0.164 0.000 0.642 143 V HN 0.234 8.424 8.190 -0.000 0.000 0.446 144 F N 0.840 120.888 119.950 0.163 0.000 2.091 144 F HA -0.254 4.274 4.527 0.000 0.000 0.299 144 F C 2.383 178.301 175.800 0.195 0.000 1.103 144 F CA 2.056 60.195 58.000 0.232 0.000 1.228 144 F CB -0.437 38.847 39.000 0.473 0.000 0.984 144 F HN 0.259 8.559 8.300 -0.000 0.000 0.477 145 N N 0.392 119.347 118.700 0.425 0.000 2.334 145 N HA -0.198 4.542 4.740 0.001 0.000 0.187 145 N C 1.628 177.224 175.510 0.143 0.000 1.016 145 N CA 0.695 53.902 53.050 0.262 0.000 0.879 145 N CB -0.186 38.452 38.487 0.251 0.000 0.965 145 N HN 0.316 8.696 8.380 -0.000 0.000 0.438 146 L N 0.046 121.345 121.223 0.126 0.000 2.240 146 L HA -0.033 4.307 4.340 0.001 0.000 0.211 146 L C 1.627 178.516 176.870 0.033 0.000 1.106 146 L CA 0.819 55.701 54.840 0.070 0.000 0.793 146 L CB 0.027 42.125 42.059 0.065 0.000 0.927 146 L HN 0.225 8.455 8.230 -0.000 0.000 0.446 147 L N -2.022 119.208 121.223 0.012 0.000 2.803 147 L HA 0.273 4.614 4.340 0.001 0.000 0.246 147 L C 0.473 177.298 176.870 -0.076 0.000 1.100 147 L CA -0.030 54.785 54.840 -0.042 0.000 0.919 147 L CB 0.630 42.645 42.059 -0.073 0.000 1.285 147 L HN 0.053 8.283 8.230 -0.000 0.000 0.522 148 L N 0.000 121.173 121.223 -0.083 0.000 2.949 148 L HA 0.000 4.340 4.340 0.001 0.000 0.249 148 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 148 L CB 0.000 41.925 42.059 -0.223 0.000 0.961 148 L HN 0.000 8.230 8.230 -0.000 0.000 0.502