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 1jyt_17_A DATA FIRST_RESID 1 DATA SEQUENCE MAEDGPQKQQ LDMPLVLDQD LTKQMRLRVE SLKQRGEKKQ DGEKLLRPAE DATA SEQUENCE SVYRLDFIQQ QKLQFDHWNV VLDKPGKVTI TGTSQNWTPD LTNLMTRQLL DATA SEQUENCE DPAAIFWRKE DSDAMDWNEA DALEFGERLS DLAKIRKVMY FLITFGEGVE DATA SEQUENCE PANLKASVVF NQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.432 4.480 -0.079 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 A N 1.593 124.371 122.820 -0.071 0.000 2.366 2 A HA 0.221 4.511 4.320 -0.051 0.000 0.272 2 A C -0.663 176.883 177.584 -0.064 0.000 1.135 2 A CA -0.275 51.727 52.037 -0.057 0.000 0.804 2 A CB 0.404 19.376 19.000 -0.046 0.000 1.064 2 A HN 0.137 8.242 8.150 -0.074 0.000 0.499 3 E N 2.280 122.446 120.200 -0.057 0.000 2.366 3 E HA -0.075 4.230 4.350 -0.075 0.000 0.266 3 E C -1.122 175.449 176.600 -0.049 0.000 1.051 3 E CA 0.077 56.441 56.400 -0.060 0.000 0.884 3 E CB 0.679 30.347 29.700 -0.053 0.000 1.006 3 E HN 0.187 8.516 8.360 -0.050 0.000 0.417 4 D N -2.655 117.715 120.400 -0.050 0.000 2.746 4 D HA -0.242 4.379 4.640 -0.032 0.000 0.241 4 D C 0.224 176.506 176.300 -0.030 0.000 1.140 4 D CA 0.766 54.746 54.000 -0.034 0.000 0.707 4 D CB -1.248 39.536 40.800 -0.026 0.000 1.034 4 D HN 0.211 8.544 8.370 -0.062 0.000 0.423 5 G N -0.357 108.423 108.800 -0.034 0.000 2.771 5 G HA2 -0.231 3.711 3.960 -0.029 0.000 0.214 5 G HA3 -0.231 3.712 3.960 -0.027 0.000 0.214 5 G C -1.265 173.627 174.900 -0.013 0.000 1.331 5 G CA 0.688 45.772 45.100 -0.026 0.000 0.812 5 G HN 0.468 8.731 8.290 -0.045 0.000 0.628 6 P HA -0.030 4.390 4.420 0.000 0.000 0.313 6 P C -0.697 176.603 177.300 -0.000 0.000 1.332 6 P CA -0.418 62.683 63.100 0.001 0.000 0.777 6 P CB 0.135 31.840 31.700 0.010 0.000 1.599 7 Q N -3.790 116.013 119.800 0.004 0.000 2.247 7 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 7 Q C -0.230 175.773 176.000 0.005 0.000 0.896 7 Q CA 0.535 56.340 55.803 0.003 0.000 0.950 7 Q CB -0.379 28.362 28.738 0.005 0.000 1.054 7 Q HN 0.222 8.496 8.270 0.007 0.000 0.482 8 K N -1.518 118.886 120.400 0.007 0.000 3.705 8 K HA 0.141 4.467 4.320 0.010 0.000 0.259 8 K C -0.808 175.793 176.600 0.002 0.000 0.995 8 K CA -1.205 55.088 56.287 0.010 0.000 1.722 8 K CB 1.115 33.629 32.500 0.023 0.000 3.149 8 K HN -0.436 7.718 8.250 0.006 0.100 0.897 9 Q N -2.339 117.463 119.800 0.004 0.000 2.484 9 Q HA 0.410 4.919 4.340 -0.021 -0.181 0.285 9 Q C -1.664 174.319 176.000 -0.028 0.000 1.097 9 Q CA -1.182 54.613 55.803 -0.013 0.000 0.802 9 Q CB 4.575 33.307 28.738 -0.010 0.000 1.444 9 Q HN -0.266 8.014 8.270 0.017 0.000 0.429 10 Q N -0.018 119.743 119.800 -0.064 0.000 2.307 10 Q HA 0.227 4.500 4.340 -0.111 0.000 0.262 10 Q C -1.025 174.861 176.000 -0.191 0.000 0.961 10 Q CA -0.861 54.870 55.803 -0.120 0.000 0.882 10 Q CB 1.393 30.056 28.738 -0.125 0.000 1.264 10 Q HN 0.312 8.545 8.270 -0.061 0.000 0.446 11 L N 6.411 127.429 121.223 -0.342 0.000 2.442 11 L HA 0.309 4.452 4.340 -0.327 0.000 0.261 11 L C -2.647 173.562 176.870 -1.102 0.000 1.000 11 L CA -0.949 53.587 54.840 -0.507 0.000 0.882 11 L CB 2.071 43.965 42.059 -0.274 0.000 1.207 11 L HN 0.371 8.383 8.230 -0.363 0.000 0.443 12 D N 4.254 124.256 120.400 -0.663 0.000 2.233 12 D HA 0.443 4.726 4.640 -0.830 -0.141 0.240 12 D C -0.995 175.117 176.300 -0.314 0.000 1.074 12 D CA -1.474 52.183 54.000 -0.572 0.000 0.838 12 D CB 1.099 41.700 40.800 -0.333 0.000 1.124 12 D HN -0.062 8.052 8.370 -0.426 0.000 0.475 13 M N -0.977 118.534 119.600 -0.148 0.000 2.253 13 M HA 0.509 4.955 4.480 -0.056 0.000 0.314 13 M C -2.719 173.574 176.300 -0.011 0.000 1.019 13 M CA -2.622 52.670 55.300 -0.014 0.000 0.932 13 M CB 1.621 34.302 32.600 0.135 0.000 1.606 13 M HN 0.018 8.256 8.290 -0.087 0.000 0.430 14 P HA 0.021 4.504 4.420 -0.066 -0.104 0.271 14 P C -1.345 175.882 177.300 -0.122 0.000 1.216 14 P CA -0.725 62.331 63.100 -0.072 0.000 0.771 14 P CB 0.311 31.969 31.700 -0.069 0.000 0.864 15 L N 2.896 124.003 121.223 -0.192 0.000 2.275 15 L HA 0.134 4.222 4.340 -0.421 0.000 0.288 15 L C -0.633 176.011 176.870 -0.377 0.000 1.046 15 L CA -1.248 53.334 54.840 -0.430 0.000 0.805 15 L CB 0.752 42.352 42.059 -0.766 0.000 1.193 15 L HN -0.151 7.989 8.230 -0.150 0.000 0.426 16 V N 4.666 124.362 119.914 -0.363 0.000 2.334 16 V HA 0.048 4.079 4.120 -0.148 0.000 0.267 16 V C -0.352 175.618 176.094 -0.207 0.000 1.040 16 V CA -0.318 61.854 62.300 -0.214 0.000 0.866 16 V CB -0.187 31.544 31.823 -0.153 0.000 1.019 16 V HN 0.002 7.952 8.190 -0.400 0.000 0.468 17 L N 1.555 122.723 121.223 -0.092 0.000 2.629 17 L HA 0.199 4.683 4.340 0.212 -0.017 0.230 17 L C -1.176 175.764 176.870 0.116 0.000 1.151 17 L CA -0.340 54.563 54.840 0.105 0.000 0.924 17 L CB 0.241 42.425 42.059 0.207 0.000 1.137 17 L HN -0.092 8.091 8.230 -0.079 0.000 0.457 18 D N -3.596 116.842 120.400 0.063 0.000 2.497 18 D HA 0.130 4.811 4.640 0.104 0.021 0.243 18 D C -0.910 175.432 176.300 0.070 0.000 1.039 18 D CA -1.710 52.338 54.000 0.079 0.000 1.052 18 D CB 2.737 43.578 40.800 0.069 0.000 1.344 18 D HN -0.946 7.368 8.370 0.017 0.066 0.553 19 Q N -0.006 119.843 119.800 0.081 0.000 2.339 19 Q HA -0.085 4.315 4.340 0.100 0.000 0.193 19 Q C 1.179 177.217 176.000 0.063 0.000 0.998 19 Q CA 2.703 58.559 55.803 0.088 0.000 0.847 19 Q CB 1.308 30.108 28.738 0.104 0.000 0.988 19 Q HN 0.596 8.915 8.270 0.082 0.000 0.558 20 D N 0.196 120.630 120.400 0.057 0.000 2.271 20 D HA -0.123 4.542 4.640 0.040 0.000 0.206 20 D C 2.098 178.418 176.300 0.035 0.000 0.967 20 D CA 2.329 56.354 54.000 0.042 0.000 0.867 20 D CB -0.529 40.294 40.800 0.039 0.000 0.960 20 D HN 0.055 8.462 8.370 0.061 0.000 0.509 21 L N -0.795 120.451 121.223 0.038 0.000 2.056 21 L HA -0.143 4.212 4.340 0.026 0.000 0.207 21 L C 2.030 178.916 176.870 0.028 0.000 1.078 21 L CA 3.334 58.193 54.840 0.032 0.000 0.749 21 L CB -0.965 41.117 42.059 0.038 0.000 0.901 21 L HN -0.287 8.178 8.230 0.046 -0.208 0.433 22 T N -1.732 112.840 114.554 0.029 0.000 2.746 22 T HA -0.409 3.991 4.350 0.017 -0.040 0.267 22 T C 1.663 176.370 174.700 0.012 0.000 1.039 22 T CA 4.327 66.437 62.100 0.017 0.000 1.142 22 T CB -0.337 68.536 68.868 0.008 0.000 0.866 22 T HN -0.454 7.943 8.240 0.037 -0.134 0.444 23 K N -0.856 119.554 120.400 0.016 0.000 2.362 23 K HA -0.243 4.082 4.320 0.009 0.000 0.200 23 K C 1.993 178.602 176.600 0.014 0.000 1.046 23 K CA 2.453 58.748 56.287 0.014 0.000 0.952 23 K CB -0.120 32.393 32.500 0.022 0.000 0.753 23 K HN -0.584 7.677 8.250 0.023 0.002 0.466 24 Q N 0.033 119.842 119.800 0.016 0.000 1.990 24 Q HA -0.175 4.173 4.340 0.013 0.000 0.195 24 Q C 2.239 178.245 176.000 0.010 0.000 0.977 24 Q CA 2.494 58.305 55.803 0.013 0.000 0.828 24 Q CB -0.204 28.543 28.738 0.015 0.000 0.896 24 Q HN -0.722 7.357 8.270 0.019 0.203 0.447 25 M N -1.784 117.822 119.600 0.010 0.000 2.175 25 M HA -0.256 4.227 4.480 0.006 0.000 0.264 25 M C 2.249 178.552 176.300 0.005 0.000 1.063 25 M CA 1.735 57.039 55.300 0.007 0.000 1.119 25 M CB -0.971 31.634 32.600 0.009 0.000 1.377 25 M HN -0.498 7.800 8.290 0.013 0.000 0.415 26 R N -0.774 119.729 120.500 0.005 0.000 2.091 26 R HA -0.353 3.987 4.340 -0.001 0.000 0.238 26 R C 2.179 178.480 176.300 0.000 0.000 1.136 26 R CA 3.636 59.736 56.100 0.001 0.000 0.959 26 R CB -0.255 30.043 30.300 -0.003 0.000 0.856 26 R HN -0.493 7.781 8.270 0.007 0.000 0.437 27 L N -2.351 118.873 121.223 0.003 0.000 2.079 27 L HA -0.287 4.054 4.340 0.001 0.000 0.210 27 L C 1.712 178.583 176.870 0.002 0.000 1.081 27 L CA 3.018 57.859 54.840 0.002 0.000 0.752 27 L CB -0.274 41.788 42.059 0.005 0.000 0.896 27 L HN -0.650 7.579 8.230 0.004 0.004 0.433 28 R N -4.484 116.018 120.500 0.002 0.000 2.235 28 R HA -0.229 4.111 4.340 0.001 0.000 0.213 28 R C 2.076 178.376 176.300 0.000 0.000 1.059 28 R CA 1.932 58.033 56.100 0.002 0.000 0.997 28 R CB -0.747 29.554 30.300 0.002 0.000 0.884 28 R HN -0.562 7.591 8.270 0.003 0.119 0.462 29 V N -1.125 118.789 119.914 -0.000 0.000 2.626 29 V HA -0.299 3.820 4.120 -0.002 0.000 0.252 29 V C 1.685 177.777 176.094 -0.003 0.000 1.067 29 V CA 3.326 65.625 62.300 -0.002 0.000 1.081 29 V CB -0.517 31.304 31.823 -0.003 0.000 0.686 29 V HN 0.210 8.200 8.190 0.000 0.200 0.468 30 E N 0.518 120.717 120.200 -0.003 0.000 2.072 30 E HA -0.360 3.988 4.350 -0.005 0.000 0.190 30 E C 2.023 178.621 176.600 -0.003 0.000 0.982 30 E CA 2.786 59.184 56.400 -0.003 0.000 0.803 30 E CB -0.598 29.100 29.700 -0.003 0.000 0.755 30 E HN -0.579 7.641 8.360 -0.002 0.139 0.453 31 S N -0.100 115.599 115.700 -0.001 0.000 2.382 31 S HA -0.235 4.235 4.470 -0.001 0.000 0.228 31 S C 2.547 177.146 174.600 -0.002 0.000 1.027 31 S CA 3.303 61.503 58.200 -0.001 0.000 0.991 31 S CB -0.000 63.200 63.200 -0.000 0.000 0.823 31 S HN -0.730 7.494 8.310 -0.001 0.085 0.469 32 L N -0.491 120.731 121.223 -0.002 0.000 2.418 32 L HA 0.032 4.371 4.340 -0.002 0.000 0.218 32 L C 0.883 177.751 176.870 -0.003 0.000 1.125 32 L CA 0.441 55.280 54.840 -0.002 0.000 0.835 32 L CB -1.222 40.836 42.059 -0.002 0.000 0.953 32 L HN -0.142 8.001 8.230 -0.002 0.086 0.454 33 K N -0.962 119.436 120.400 -0.004 0.000 2.283 33 K HA -0.267 4.162 4.320 -0.006 -0.113 0.202 33 K C 1.244 177.842 176.600 -0.005 0.000 1.048 33 K CA 2.419 58.703 56.287 -0.005 0.000 0.948 33 K CB -0.419 32.077 32.500 -0.006 0.000 0.742 33 K HN -0.320 7.737 8.250 -0.004 0.192 0.458 34 Q N -3.361 116.436 119.800 -0.004 0.000 2.079 34 Q HA -0.182 4.156 4.340 -0.004 0.000 0.200 34 Q C 1.473 177.470 176.000 -0.004 0.000 0.974 34 Q CA 2.479 58.280 55.803 -0.004 0.000 0.840 34 Q CB 0.168 28.904 28.738 -0.003 0.000 0.898 34 Q HN -0.663 7.567 8.270 -0.003 0.038 0.430 35 R N -2.537 117.961 120.500 -0.003 0.000 2.435 35 R HA 0.171 4.509 4.340 -0.003 0.000 0.221 35 R C 0.605 176.903 176.300 -0.003 0.000 0.885 35 R CA -0.507 55.591 56.100 -0.003 0.000 1.018 35 R CB 2.159 32.458 30.300 -0.002 0.000 1.259 35 R HN -0.655 7.613 8.270 -0.003 0.000 0.597 36 G N 0.172 108.970 108.800 -0.003 0.000 2.403 36 G HA2 0.087 4.045 3.960 -0.003 0.000 0.259 36 G HA3 0.087 4.093 3.960 -0.003 -0.048 0.259 36 G C -1.297 173.600 174.900 -0.005 0.000 1.244 36 G CA -0.288 44.810 45.100 -0.003 0.000 0.849 36 G HN 0.181 8.358 8.290 -0.003 0.111 0.532 37 E N 4.735 124.932 120.200 -0.005 0.000 2.045 37 E HA -0.069 4.277 4.350 -0.007 0.000 0.195 37 E C 0.964 177.560 176.600 -0.007 0.000 0.953 37 E CA 1.569 57.965 56.400 -0.006 0.000 0.859 37 E CB 0.496 30.193 29.700 -0.006 0.000 0.854 37 E HN 0.377 8.735 8.360 -0.004 0.000 0.471 38 K N -1.100 119.297 120.400 -0.006 0.000 2.440 38 K HA 0.136 4.451 4.320 -0.008 0.000 0.206 38 K C -0.069 176.529 176.600 -0.004 0.000 1.025 38 K CA -0.660 55.623 56.287 -0.006 0.000 1.135 38 K CB 0.292 32.788 32.500 -0.007 0.000 0.856 38 K HN -0.084 8.163 8.250 -0.005 0.000 0.502 39 K N 1.013 121.411 120.400 -0.003 0.000 2.199 39 K HA -0.164 4.156 4.320 -0.000 0.000 0.226 39 K C -0.992 175.607 176.600 -0.001 0.000 1.237 39 K CA 0.329 56.615 56.287 -0.001 0.000 1.170 39 K CB -1.801 30.699 32.500 -0.001 0.000 1.418 39 K HN 0.003 8.172 8.250 -0.004 0.079 0.255 40 Q N 1.762 121.561 119.800 -0.001 0.000 2.296 40 Q HA 0.039 4.378 4.340 -0.002 0.000 0.257 40 Q C -0.501 175.501 176.000 0.003 0.000 0.942 40 Q CA -0.898 54.905 55.803 -0.001 0.000 0.939 40 Q CB 1.053 29.789 28.738 -0.003 0.000 1.198 40 Q HN 0.040 8.270 8.270 -0.001 0.040 0.429 41 D N 4.873 125.275 120.400 0.003 0.000 2.210 41 D HA 0.248 4.892 4.640 0.007 0.000 0.249 41 D C 0.217 176.523 176.300 0.010 0.000 1.062 41 D CA -0.367 53.637 54.000 0.006 0.000 0.891 41 D CB 2.047 42.849 40.800 0.004 0.000 1.186 41 D HN 0.132 8.503 8.370 0.002 0.000 0.432 42 G N 1.965 110.774 108.800 0.015 0.000 3.224 42 G HA2 0.030 4.005 3.960 0.025 0.000 0.161 42 G HA3 0.030 4.242 3.960 0.034 -0.231 0.161 42 G C -0.972 173.942 174.900 0.023 0.000 1.872 42 G CA 0.119 45.234 45.100 0.025 0.000 1.012 42 G HN 0.155 8.454 8.290 0.014 0.000 0.504 43 E N 0.810 121.026 120.200 0.027 0.000 2.518 43 E HA 0.190 4.551 4.350 0.018 0.000 0.240 43 E C -0.821 175.783 176.600 0.006 0.000 0.996 43 E CA -0.663 55.751 56.400 0.023 0.000 0.768 43 E CB 0.696 30.421 29.700 0.041 0.000 1.329 43 E HN -0.330 8.270 8.360 0.033 -0.221 0.408 44 K N 4.046 124.445 120.400 -0.000 0.000 3.041 44 K HA -0.025 4.280 4.320 -0.025 0.000 0.243 44 K C -1.214 175.379 176.600 -0.011 0.000 1.167 44 K CA -0.517 55.763 56.287 -0.013 0.000 1.235 44 K CB -0.512 31.982 32.500 -0.011 0.000 1.205 44 K HN 0.346 8.598 8.250 0.003 0.000 0.448 45 L N 0.366 121.585 121.223 -0.006 0.000 2.282 45 L HA 0.134 4.472 4.340 -0.004 0.000 0.288 45 L C -1.407 175.458 176.870 -0.008 0.000 1.033 45 L CA -1.122 53.717 54.840 -0.002 0.000 0.807 45 L CB 1.515 43.579 42.059 0.008 0.000 1.209 45 L HN -0.885 7.254 8.230 -0.002 0.090 0.423 46 L N 6.035 127.252 121.223 -0.010 0.000 2.385 46 L HA 0.048 4.374 4.340 -0.024 0.000 0.285 46 L C -0.393 176.476 176.870 -0.002 0.000 1.125 46 L CA 0.270 55.102 54.840 -0.014 0.000 0.890 46 L CB -0.750 41.300 42.059 -0.015 0.000 1.251 46 L HN 0.365 8.590 8.230 -0.008 0.000 0.445 47 R N 4.283 124.785 120.500 0.004 0.000 2.902 47 R HA 0.442 4.791 4.340 0.014 0.000 0.258 47 R C -1.104 175.207 176.300 0.018 0.000 1.071 47 R CA -2.604 53.506 56.100 0.016 0.000 1.024 47 R CB 1.082 31.398 30.300 0.027 0.000 1.184 47 R HN -0.285 7.984 8.270 -0.001 0.000 0.492 48 P HA -0.196 4.236 4.420 0.020 0.000 0.211 48 P C -1.709 175.612 177.300 0.035 0.000 1.181 48 P CA 1.270 64.386 63.100 0.026 0.000 0.929 48 P CB 0.547 32.264 31.700 0.029 0.000 0.789 49 A N -5.074 117.776 122.820 0.050 0.000 1.705 49 A HA 0.122 4.491 4.320 0.082 0.000 0.235 49 A C -3.142 174.491 177.584 0.082 0.000 2.307 49 A CA 0.294 52.375 52.037 0.073 0.000 2.049 49 A CB -0.677 18.368 19.000 0.074 0.000 0.440 49 A HN -0.331 7.849 8.150 0.049 0.000 0.939 50 E N -1.165 119.086 120.200 0.085 0.000 2.313 50 E HA 0.457 5.008 4.350 0.091 -0.146 0.280 50 E C -2.444 174.216 176.600 0.101 0.000 0.898 50 E CA -1.747 54.706 56.400 0.089 0.000 0.803 50 E CB 2.887 32.632 29.700 0.075 0.000 1.286 50 E HN -0.410 7.999 8.360 0.082 0.000 0.401 51 S N 3.374 119.144 115.700 0.116 0.000 2.536 51 S HA 0.382 5.015 4.470 0.117 -0.093 0.298 51 S C -1.589 173.106 174.600 0.159 0.000 1.083 51 S CA -1.517 56.760 58.200 0.129 0.000 0.995 51 S CB 2.805 66.086 63.200 0.135 0.000 1.058 51 S HN 0.266 8.644 8.310 0.113 0.000 0.488 52 V N 0.225 120.242 119.914 0.171 0.000 2.715 52 V HA 0.672 5.121 4.120 0.256 -0.175 0.310 52 V C -1.705 174.528 176.094 0.232 0.000 1.054 52 V CA -2.902 59.535 62.300 0.228 0.000 0.928 52 V CB 3.053 35.025 31.823 0.247 0.000 1.007 52 V HN -0.142 8.029 8.190 0.141 0.103 0.437 53 Y N 4.029 124.367 120.300 0.063 0.000 2.411 53 Y HA 0.125 4.838 4.550 -0.015 -0.172 0.333 53 Y C -0.246 175.432 175.900 -0.370 0.000 1.186 53 Y CA 0.187 58.278 58.100 -0.015 0.000 1.381 53 Y CB 1.374 39.978 38.460 0.240 0.000 1.273 53 Y HN -0.194 8.302 8.280 0.443 0.050 0.546 54 R N 5.664 125.924 120.500 -0.400 0.000 2.549 54 R HA 0.472 4.185 4.340 -1.251 -0.124 0.291 54 R C -2.536 173.552 176.300 -0.353 0.000 1.164 54 R CA -0.569 55.137 56.100 -0.656 0.000 0.973 54 R CB 2.886 32.906 30.300 -0.466 0.000 1.210 54 R HN 0.314 8.346 8.270 -0.398 0.000 0.422 55 L N 3.660 124.728 121.223 -0.258 0.000 2.892 55 L HA 0.226 4.513 4.340 -0.088 0.000 0.269 55 L C -2.501 174.379 176.870 0.016 0.000 1.058 55 L CA -0.212 54.575 54.840 -0.089 0.000 0.923 55 L CB 3.835 45.852 42.059 -0.070 0.000 1.518 55 L HN 0.142 8.174 8.230 -0.331 0.000 0.402 56 D N -0.704 119.726 120.400 0.051 0.000 2.371 56 D HA -0.025 4.685 4.640 0.118 0.000 0.242 56 D C -1.062 175.344 176.300 0.178 0.000 1.218 56 D CA -0.046 54.017 54.000 0.105 0.000 0.945 56 D CB 1.184 42.029 40.800 0.074 0.000 1.137 56 D HN 0.205 8.592 8.370 0.029 0.000 0.464 57 F N 1.190 121.163 119.950 0.038 0.000 2.368 57 F HA 0.031 4.586 4.527 0.047 0.000 0.362 57 F C -1.535 174.291 175.800 0.044 0.000 1.137 57 F CA 0.013 58.035 58.000 0.037 0.000 1.161 57 F CB 0.104 39.114 39.000 0.016 0.000 1.265 57 F HN 0.166 8.639 8.300 0.288 0.000 0.530 58 I N 4.749 125.072 120.570 -0.411 0.000 3.172 58 I HA -0.024 3.900 4.170 -0.411 0.000 0.278 58 I C -0.801 174.914 176.117 -0.670 0.000 1.174 58 I CA -0.172 60.865 61.300 -0.437 0.000 1.445 58 I CB 1.246 39.207 38.000 -0.065 0.000 1.175 58 I HN -0.243 7.879 8.210 -0.145 0.000 0.447 59 Q N 0.932 120.383 119.800 -0.582 0.000 2.318 59 Q HA -0.320 3.874 4.340 -0.243 0.000 0.270 59 Q C -0.834 174.960 176.000 -0.342 0.000 1.237 59 Q CA 0.933 56.545 55.803 -0.319 0.000 0.937 59 Q CB -1.479 27.238 28.738 -0.035 0.000 1.375 59 Q HN 0.069 8.113 8.270 -0.375 0.000 0.452 60 Q N 6.275 125.928 119.800 -0.246 0.000 2.217 60 Q HA 0.119 4.518 4.340 0.097 0.000 0.340 60 Q C -1.193 174.814 176.000 0.012 0.000 0.893 60 Q CA -0.644 55.120 55.803 -0.065 0.000 1.142 60 Q CB 0.525 29.192 28.738 -0.119 0.000 1.288 60 Q HN -0.070 8.072 8.270 -0.214 0.000 0.426 61 Q N -6.812 113.006 119.800 0.029 0.000 2.393 61 Q HA -0.435 3.943 4.340 0.064 0.000 0.235 61 Q C -0.429 175.595 176.000 0.040 0.000 0.823 61 Q CA 2.065 57.898 55.803 0.050 0.000 1.284 61 Q CB -2.546 26.227 28.738 0.058 0.000 1.669 61 Q HN 0.255 8.484 8.270 0.024 0.056 0.597 62 K N -3.199 117.211 120.400 0.016 0.000 2.374 62 K HA 0.164 4.505 4.320 0.036 0.000 0.202 62 K C -1.726 174.901 176.600 0.044 0.000 1.040 62 K CA 0.197 56.498 56.287 0.024 0.000 1.085 62 K CB 1.543 34.045 32.500 0.003 0.000 0.873 62 K HN 0.180 8.408 8.250 -0.012 0.015 0.539 63 L N -5.296 115.948 121.223 0.034 0.000 2.431 63 L HA 0.507 5.009 4.340 0.147 -0.074 0.266 63 L C -1.877 175.031 176.870 0.063 0.000 0.978 63 L CA -1.450 53.428 54.840 0.063 0.000 0.822 63 L CB 3.228 45.281 42.059 -0.011 0.000 1.310 63 L HN -0.808 7.372 8.230 0.014 0.059 0.409 64 Q N 4.700 124.574 119.800 0.124 0.000 2.655 64 Q HA 0.234 4.702 4.340 0.212 0.000 0.228 64 Q C -0.750 175.308 176.000 0.097 0.000 1.186 64 Q CA -2.743 53.141 55.803 0.135 0.000 1.004 64 Q CB -0.165 28.620 28.738 0.078 0.000 1.242 64 Q HN -0.147 8.238 8.270 0.192 0.000 0.558 65 F N 4.151 124.034 119.950 -0.112 0.000 2.477 65 F HA -0.150 4.230 4.527 -0.246 0.000 0.392 65 F C -1.369 174.509 175.800 0.130 0.000 1.028 65 F CA -0.421 57.548 58.000 -0.051 0.000 1.069 65 F CB -0.032 38.993 39.000 0.042 0.000 0.970 65 F HN -0.321 8.321 8.300 0.571 0.000 0.540 66 D N 5.897 126.174 120.400 -0.206 0.000 2.766 66 D HA -0.025 4.068 4.640 -0.912 0.000 0.284 66 D C -0.995 174.487 176.300 -1.364 0.000 1.050 66 D CA 1.062 54.621 54.000 -0.735 0.000 0.945 66 D CB 1.721 42.250 40.800 -0.452 0.000 1.272 66 D HN 0.080 8.524 8.370 0.124 0.000 0.482 67 H N -0.136 118.495 119.070 -0.731 0.000 2.552 67 H HA 0.092 4.095 4.556 -0.922 0.000 0.311 67 H C -0.997 173.924 175.328 -0.679 0.000 1.071 67 H CA 0.385 55.985 56.048 -0.746 0.000 1.307 67 H CB 0.323 29.876 29.762 -0.348 0.000 1.416 67 H HN -0.551 7.691 8.280 -0.064 0.000 0.464 68 W N 2.331 123.492 121.300 -0.232 0.000 2.286 68 W HA 0.180 4.651 4.660 -0.314 0.000 0.296 68 W C -1.478 174.718 176.519 -0.538 0.000 0.911 68 W CA -1.870 55.195 57.345 -0.467 0.000 1.761 68 W CB -0.743 28.231 29.460 -0.810 0.000 1.820 68 W HN 0.430 8.130 8.180 -0.800 0.000 0.403 69 N N 3.678 122.296 118.700 -0.137 0.000 2.501 69 N HA 0.308 5.012 4.740 -0.060 0.000 0.245 69 N C -1.294 174.172 175.510 -0.074 0.000 0.974 69 N CA -1.042 51.957 53.050 -0.085 0.000 0.941 69 N CB 1.600 40.064 38.487 -0.038 0.000 1.122 69 N HN -0.495 7.842 8.380 -0.073 0.000 0.507 70 V N -0.174 119.695 119.914 -0.075 0.000 2.513 70 V HA 0.232 4.322 4.120 -0.050 0.000 0.299 70 V C -1.215 174.875 176.094 -0.007 0.000 1.035 70 V CA -1.826 60.439 62.300 -0.058 0.000 0.889 70 V CB 1.961 33.716 31.823 -0.113 0.000 0.988 70 V HN -0.013 8.142 8.190 -0.058 0.000 0.440 71 V N -1.563 118.350 119.914 -0.002 0.000 3.102 71 V HA 0.420 4.571 4.120 0.050 0.000 0.312 71 V C -1.700 174.428 176.094 0.057 0.000 1.135 71 V CA -3.331 58.989 62.300 0.034 0.000 1.022 71 V CB 3.418 35.264 31.823 0.038 0.000 1.056 71 V HN 0.014 8.198 8.190 -0.010 0.000 0.436 72 L N -3.968 117.319 121.223 0.107 0.000 2.333 72 L HA 0.545 5.162 4.340 0.211 -0.150 0.263 72 L C -0.407 176.539 176.870 0.125 0.000 1.014 72 L CA -2.079 52.873 54.840 0.186 0.000 0.820 72 L CB 1.784 44.042 42.059 0.331 0.000 1.352 72 L HN 0.033 8.324 8.230 0.101 0.000 0.421 73 D N 0.436 120.901 120.400 0.108 0.000 2.392 73 D HA -0.206 4.468 4.640 0.056 0.000 0.228 73 D C -1.058 175.279 176.300 0.062 0.000 1.003 73 D CA 1.785 55.824 54.000 0.065 0.000 0.917 73 D CB 0.574 41.400 40.800 0.043 0.000 0.890 73 D HN 0.211 8.657 8.370 0.126 0.000 0.532 74 K N -6.001 114.450 120.400 0.085 0.000 2.532 74 K HA 0.368 4.726 4.320 0.064 0.000 0.265 74 K C -3.158 173.509 176.600 0.110 0.000 0.948 74 K CA -3.529 52.804 56.287 0.077 0.000 0.842 74 K CB 1.092 33.623 32.500 0.052 0.000 1.392 74 K HN -0.865 7.332 8.250 0.119 0.124 0.436 75 P HA -0.230 4.433 4.420 0.134 -0.162 0.256 75 P C -0.891 176.508 177.300 0.166 0.000 1.173 75 P CA -0.038 63.140 63.100 0.130 0.000 0.768 75 P CB -0.317 31.450 31.700 0.112 0.000 0.758 76 G N 3.213 112.131 108.800 0.198 0.000 2.510 76 G HA2 0.153 4.250 3.960 0.228 0.000 0.277 76 G HA3 0.153 4.287 3.960 0.291 0.000 0.277 76 G C -3.183 171.797 174.900 0.132 0.000 1.223 76 G CA 0.490 45.724 45.100 0.224 0.000 0.887 76 G HN -0.054 8.348 8.290 0.187 0.000 0.485 77 K N -2.456 117.915 120.400 -0.049 0.000 2.556 77 K HA 0.442 4.676 4.320 -0.233 -0.054 0.289 77 K C -2.424 173.760 176.600 -0.694 0.000 1.040 77 K CA -1.117 54.920 56.287 -0.417 0.000 0.894 77 K CB 3.389 35.247 32.500 -1.070 0.000 1.547 77 K HN -0.095 8.222 8.250 0.113 0.000 0.417 78 V N -2.237 117.282 119.914 -0.659 0.000 3.147 78 V HA 0.196 3.858 4.120 -0.763 0.000 0.306 78 V C -2.214 173.666 176.094 -0.356 0.000 1.209 78 V CA -1.569 60.346 62.300 -0.640 0.000 1.023 78 V CB 5.074 36.509 31.823 -0.648 0.000 1.059 78 V HN -0.051 7.805 8.190 -0.556 0.000 0.435 79 T N 4.710 119.119 114.554 -0.243 0.000 2.797 79 T HA 0.366 4.668 4.350 -0.080 0.000 0.279 79 T C -1.210 173.439 174.700 -0.085 0.000 0.991 79 T CA -0.408 61.625 62.100 -0.112 0.000 0.979 79 T CB 1.162 69.992 68.868 -0.064 0.000 0.943 79 T HN -0.202 7.886 8.240 -0.253 0.000 0.444 80 I N 7.329 127.858 120.570 -0.068 0.000 2.353 80 I HA 0.132 4.207 4.170 -0.158 0.000 0.293 80 I C -1.147 174.955 176.117 -0.024 0.000 0.992 80 I CA -1.060 60.164 61.300 -0.127 0.000 1.268 80 I CB 0.887 38.728 38.000 -0.265 0.000 1.387 80 I HN 0.292 8.486 8.210 -0.026 0.000 0.478 81 T N 10.027 124.598 114.554 0.028 0.000 2.807 81 T HA 0.312 5.077 4.350 0.098 -0.356 0.279 81 T C -0.794 174.034 174.700 0.214 0.000 0.993 81 T CA -1.080 61.085 62.100 0.108 0.000 0.970 81 T CB 2.366 71.289 68.868 0.090 0.000 0.950 81 T HN 0.040 8.280 8.240 -0.001 0.000 0.441 82 G N 3.877 112.799 108.800 0.203 0.000 2.547 82 G HA2 0.119 4.231 3.960 0.254 0.000 0.291 82 G HA3 0.119 4.135 3.960 0.094 0.000 0.291 82 G C -2.090 172.882 174.900 0.120 0.000 1.211 82 G CA -1.197 44.008 45.100 0.175 0.000 0.950 82 G HN 0.719 9.836 8.290 0.154 -0.734 0.504 83 T N -4.361 110.242 114.554 0.081 0.000 2.865 83 T HA 0.186 4.511 4.350 -0.042 0.000 0.294 83 T C -1.514 173.057 174.700 -0.215 0.000 1.119 83 T CA -2.689 59.385 62.100 -0.044 0.000 1.007 83 T CB 3.098 71.970 68.868 0.007 0.000 1.225 83 T HN -0.364 7.928 8.240 0.087 0.000 0.515 84 S N 1.005 116.494 115.700 -0.352 0.000 2.448 84 S HA 0.150 4.451 4.470 -0.281 0.000 0.271 84 S C 0.235 174.369 174.600 -0.776 0.000 1.145 84 S CA -1.033 56.928 58.200 -0.399 0.000 1.022 84 S CB 1.354 64.384 63.200 -0.283 0.000 1.202 84 S HN 0.178 8.294 8.310 -0.323 0.000 0.479 85 Q N -1.342 118.078 119.800 -0.634 0.000 2.557 85 Q HA -0.159 3.602 4.340 -0.965 0.000 0.217 85 Q C -0.679 174.614 176.000 -1.178 0.000 0.978 85 Q CA 1.276 56.579 55.803 -0.833 0.000 0.950 85 Q CB -0.093 28.424 28.738 -0.370 0.000 0.991 85 Q HN 0.251 8.275 8.270 -0.410 0.000 0.533 86 N N -0.299 117.790 118.700 -1.018 0.000 2.716 86 N HA 0.157 4.614 4.740 -0.471 0.000 0.253 86 N C -1.669 173.570 175.510 -0.452 0.000 1.170 86 N CA -0.911 51.781 53.050 -0.597 0.000 0.807 86 N CB 0.315 38.633 38.487 -0.281 0.000 1.183 86 N HN -0.635 7.087 8.380 -0.872 0.135 0.524 87 W N 3.028 124.284 121.300 -0.073 0.000 2.529 87 W HA 0.022 4.654 4.660 -0.046 0.000 0.319 87 W C -0.765 175.713 176.519 -0.069 0.000 1.362 87 W CA -0.836 56.463 57.345 -0.076 0.000 1.348 87 W CB -0.655 28.723 29.460 -0.137 0.000 1.403 87 W HN 0.052 8.151 8.180 -0.134 0.000 0.519 88 T N 6.072 120.696 114.554 0.117 0.000 3.466 88 T HA 0.461 4.854 4.350 0.071 0.000 0.297 88 T C -1.564 173.188 174.700 0.087 0.000 1.640 88 T CA -2.682 59.463 62.100 0.075 0.000 1.631 88 T CB 0.256 69.141 68.868 0.029 0.000 0.928 88 T HN 0.191 8.479 8.240 0.079 0.000 0.688 89 P HA -0.000 4.505 4.420 0.142 0.000 0.236 89 P C -0.809 176.559 177.300 0.113 0.000 1.172 89 P CA 1.050 64.236 63.100 0.143 0.000 0.759 89 P CB 0.191 32.020 31.700 0.216 0.000 0.843 90 D N -2.821 117.627 120.400 0.081 0.000 2.490 90 D HA 0.007 4.693 4.640 0.076 0.000 0.244 90 D C 0.616 176.945 176.300 0.048 0.000 0.979 90 D CA 1.495 55.533 54.000 0.063 0.000 0.924 90 D CB -0.122 40.703 40.800 0.043 0.000 1.075 90 D HN 0.130 8.431 8.370 0.069 0.110 0.488 91 L N -4.629 116.616 121.223 0.038 0.000 2.463 91 L HA 0.136 4.492 4.340 0.028 0.000 0.219 91 L C 0.230 177.117 176.870 0.029 0.000 1.088 91 L CA 0.138 54.994 54.840 0.028 0.000 0.849 91 L CB 0.798 42.867 42.059 0.016 0.000 1.012 91 L HN -0.625 7.627 8.230 0.037 0.000 0.468 92 T N -3.893 110.682 114.554 0.036 0.000 2.791 92 T HA 0.232 4.599 4.350 0.027 0.000 0.288 92 T C -1.006 173.725 174.700 0.051 0.000 0.999 92 T CA -1.526 60.594 62.100 0.034 0.000 0.952 92 T CB 1.354 70.235 68.868 0.021 0.000 0.938 92 T HN -0.368 7.897 8.240 0.042 0.000 0.444 93 N N 4.828 123.557 118.700 0.049 0.000 2.718 93 N HA 0.003 4.788 4.740 0.074 0.000 0.298 93 N C -0.782 174.760 175.510 0.054 0.000 1.369 93 N CA -0.968 52.118 53.050 0.060 0.000 0.839 93 N CB 0.602 39.123 38.487 0.057 0.000 1.108 93 N HN 0.224 8.628 8.380 0.040 0.000 0.489 94 L N 1.152 122.406 121.223 0.052 0.000 2.448 94 L HA 0.080 4.449 4.340 0.048 0.000 0.278 94 L C -0.958 175.935 176.870 0.037 0.000 1.201 94 L CA 0.183 55.050 54.840 0.045 0.000 1.036 94 L CB -0.921 41.163 42.059 0.042 0.000 1.325 94 L HN -0.457 7.806 8.230 0.054 0.000 0.441 95 M N 5.392 125.011 119.600 0.032 0.000 2.035 95 M HA 0.274 4.769 4.480 0.025 0.000 0.286 95 M C -0.480 175.831 176.300 0.017 0.000 0.907 95 M CA -0.601 54.713 55.300 0.023 0.000 0.935 95 M CB 1.847 34.458 32.600 0.019 0.000 1.557 95 M HN -0.343 7.947 8.290 0.033 0.020 0.426 96 T N 1.687 116.252 114.554 0.019 0.000 3.085 96 T HA -0.068 4.289 4.350 0.012 0.000 0.263 96 T C 0.949 175.652 174.700 0.006 0.000 1.127 96 T CA 1.260 63.368 62.100 0.014 0.000 1.103 96 T CB 0.180 69.060 68.868 0.019 0.000 0.921 96 T HN 0.532 8.785 8.240 0.022 0.000 0.510 97 R N -1.349 119.154 120.500 0.005 0.000 2.323 97 R HA -0.111 4.229 4.340 0.000 0.000 0.198 97 R C 0.419 176.715 176.300 -0.006 0.000 0.988 97 R CA 1.246 57.346 56.100 0.001 0.000 1.041 97 R CB -0.296 30.006 30.300 0.003 0.000 0.926 97 R HN 0.173 8.399 8.270 0.009 0.050 0.476 98 Q N -1.366 118.429 119.800 -0.009 0.000 2.579 98 Q HA 0.081 4.408 4.340 -0.021 0.000 0.198 98 Q C -0.052 175.930 176.000 -0.031 0.000 0.769 98 Q CA 0.261 56.052 55.803 -0.020 0.000 0.861 98 Q CB 1.584 30.312 28.738 -0.018 0.000 1.227 98 Q HN -0.552 7.643 8.270 -0.005 0.072 0.615 99 L N -0.352 120.853 121.223 -0.031 0.000 2.466 99 L HA 0.372 4.670 4.340 -0.071 0.000 0.257 99 L C -1.238 175.610 176.870 -0.037 0.000 1.189 99 L CA -0.547 54.264 54.840 -0.048 0.000 0.813 99 L CB 0.990 43.022 42.059 -0.045 0.000 1.118 99 L HN -0.321 7.897 8.230 -0.020 0.000 0.471 100 L N -3.107 118.085 121.223 -0.052 0.000 2.265 100 L HA 0.259 4.585 4.340 -0.023 0.000 0.288 100 L C -1.296 175.563 176.870 -0.019 0.000 1.058 100 L CA -0.355 54.463 54.840 -0.036 0.000 0.809 100 L CB 0.404 42.433 42.059 -0.051 0.000 1.179 100 L HN 0.062 8.245 8.230 -0.079 0.000 0.429 101 D N 1.828 122.231 120.400 0.006 0.000 2.478 101 D HA 0.290 4.951 4.640 0.034 0.000 0.240 101 D C -2.113 174.218 176.300 0.051 0.000 1.364 101 D CA -2.809 51.212 54.000 0.035 0.000 0.987 101 D CB 3.018 43.847 40.800 0.049 0.000 1.328 101 D HN -0.030 8.344 8.370 0.007 0.000 0.584 102 P HA 0.058 4.511 4.420 0.055 0.000 0.269 102 P C -1.847 175.514 177.300 0.102 0.000 1.263 102 P CA -0.336 62.809 63.100 0.075 0.000 0.813 102 P CB 0.113 31.862 31.700 0.082 0.000 0.868 103 A N 4.411 127.278 122.820 0.079 0.000 2.354 103 A HA 0.068 4.596 4.320 0.084 -0.157 0.281 103 A C -1.340 176.295 177.584 0.086 0.000 1.174 103 A CA -0.844 51.240 52.037 0.079 0.000 0.828 103 A CB 1.037 20.076 19.000 0.066 0.000 1.099 103 A HN -0.232 7.957 8.150 0.064 0.000 0.516 104 A N 4.521 127.393 122.820 0.086 0.000 2.337 104 A HA 0.430 4.825 4.320 0.124 0.000 0.329 104 A C -2.104 175.590 177.584 0.183 0.000 1.146 104 A CA -1.472 50.644 52.037 0.132 0.000 0.800 104 A CB 2.779 21.854 19.000 0.125 0.000 1.220 104 A HN -0.301 7.887 8.150 0.063 0.000 0.472 105 I N -1.338 119.366 120.570 0.222 0.000 2.656 105 I HA 0.479 4.899 4.170 0.226 -0.115 0.292 105 I C -1.613 174.692 176.117 0.313 0.000 1.144 105 I CA -0.986 60.471 61.300 0.262 0.000 1.038 105 I CB 3.739 41.894 38.000 0.258 0.000 1.244 105 I HN -0.266 8.034 8.210 0.150 0.000 0.420 106 F N 3.951 123.987 119.950 0.143 0.000 2.532 106 F HA 0.345 5.239 4.527 0.611 0.000 0.321 106 F C -1.645 174.269 175.800 0.190 0.000 1.089 106 F CA -1.366 56.823 58.000 0.315 0.000 0.926 106 F CB 4.026 43.104 39.000 0.130 0.000 1.168 106 F HN -0.228 8.288 8.300 0.360 0.000 0.459 107 W N 1.186 122.622 121.300 0.227 0.000 2.619 107 W HA 0.434 5.274 4.660 0.128 -0.104 0.327 107 W C -1.352 175.259 176.519 0.153 0.000 1.027 107 W CA -1.635 55.799 57.345 0.149 0.000 1.233 107 W CB 2.358 31.880 29.460 0.104 0.000 1.370 107 W HN 0.056 8.686 8.180 0.749 0.000 0.453 108 R N 3.574 124.257 120.500 0.305 0.000 2.288 108 R HA 0.447 4.928 4.340 0.236 0.000 0.326 108 R C -1.523 174.896 176.300 0.198 0.000 0.959 108 R CA -1.896 54.340 56.100 0.226 0.000 0.834 108 R CB 2.038 32.435 30.300 0.161 0.000 1.157 108 R HN 0.303 8.715 8.270 0.236 0.000 0.470 109 K N 6.913 127.422 120.400 0.182 0.000 2.240 109 K HA 0.280 4.692 4.320 0.154 0.000 0.271 109 K C -0.939 175.726 176.600 0.109 0.000 1.018 109 K CA -0.956 55.420 56.287 0.148 0.000 0.874 109 K CB 1.230 33.813 32.500 0.139 0.000 1.098 109 K HN -0.408 7.951 8.250 0.182 0.000 0.458 110 E N 3.648 123.904 120.200 0.094 0.000 2.371 110 E HA -0.197 4.366 4.350 0.070 -0.171 0.194 110 E C 0.476 177.112 176.600 0.060 0.000 1.012 110 E CA 1.933 58.376 56.400 0.072 0.000 0.860 110 E CB 0.341 30.080 29.700 0.064 0.000 0.811 110 E HN 0.624 9.044 8.360 0.101 0.000 0.502 111 D N -1.511 118.927 120.400 0.064 0.000 2.350 111 D HA 0.079 4.745 4.640 0.044 0.000 0.213 111 D C -0.382 175.948 176.300 0.050 0.000 1.031 111 D CA 0.937 54.968 54.000 0.051 0.000 0.861 111 D CB 0.440 41.271 40.800 0.051 0.000 0.926 111 D HN -0.177 8.184 8.370 0.076 0.054 0.520 112 S N -0.031 115.706 115.700 0.060 0.000 2.356 112 S HA 0.148 4.646 4.470 0.047 0.000 0.171 112 S C -1.020 173.623 174.600 0.071 0.000 1.399 112 S CA -0.621 57.614 58.200 0.058 0.000 1.225 112 S CB 0.687 63.921 63.200 0.057 0.000 1.271 112 S HN -0.504 7.715 8.310 0.071 0.134 0.427 113 D N 5.959 126.397 120.400 0.063 0.000 2.906 113 D HA -0.083 4.735 4.640 0.079 -0.131 0.237 113 D C -1.265 175.084 176.300 0.082 0.000 1.201 113 D CA 1.009 55.051 54.000 0.071 0.000 0.998 113 D CB -2.192 38.641 40.800 0.054 0.000 1.183 113 D HN 0.530 8.931 8.370 0.053 0.000 0.436 114 A N -0.845 122.033 122.820 0.096 0.000 2.342 114 A HA 0.443 4.829 4.320 0.111 0.000 0.323 114 A C -1.976 175.703 177.584 0.158 0.000 1.125 114 A CA -1.000 51.103 52.037 0.109 0.000 0.785 114 A CB 3.003 22.049 19.000 0.076 0.000 1.221 114 A HN 0.609 8.670 8.150 0.096 0.146 0.463 115 M N 4.491 124.216 119.600 0.210 0.000 2.078 115 M HA 0.736 5.670 4.480 0.305 -0.271 0.320 115 M C -1.291 175.235 176.300 0.376 0.000 0.969 115 M CA -0.703 54.783 55.300 0.311 0.000 0.929 115 M CB 2.011 34.813 32.600 0.337 0.000 1.504 115 M HN 0.222 8.635 8.290 0.204 0.000 0.419 116 D N 8.429 128.985 120.400 0.260 0.000 2.303 116 D HA 0.296 4.957 4.640 0.035 0.000 0.236 116 D C -1.960 174.412 176.300 0.119 0.000 1.068 116 D CA -0.968 53.075 54.000 0.071 0.000 0.830 116 D CB 1.927 42.638 40.800 -0.147 0.000 1.109 116 D HN -0.179 8.340 8.370 0.248 0.000 0.496 117 W N 2.876 124.029 121.300 -0.246 0.000 2.962 117 W HA 0.586 5.245 4.660 -0.261 -0.156 0.341 117 W C -2.013 174.268 176.519 -0.397 0.000 1.155 117 W CA -2.538 54.492 57.345 -0.525 0.000 1.165 117 W CB 2.284 30.716 29.460 -1.713 0.000 1.435 117 W HN -0.259 7.697 8.180 -0.372 0.000 0.546 118 N N 2.438 120.985 118.700 -0.256 0.000 2.415 118 N HA 0.104 4.667 4.740 -0.295 0.000 0.246 118 N C -0.677 174.806 175.510 -0.045 0.000 1.078 118 N CA -0.285 52.652 53.050 -0.188 0.000 0.942 118 N CB -0.096 38.379 38.487 -0.020 0.000 1.140 118 N HN 0.021 8.335 8.380 -0.111 0.000 0.501 119 E N 6.587 126.704 120.200 -0.139 0.000 2.127 119 E HA -0.146 4.486 4.350 0.470 0.000 0.191 119 E C 0.555 177.230 176.600 0.125 0.000 0.964 119 E CA 2.919 59.444 56.400 0.208 0.000 0.832 119 E CB 0.246 30.116 29.700 0.284 0.000 0.790 119 E HN 0.084 8.223 8.360 -0.368 0.000 0.465 120 A N -0.203 122.637 122.820 0.035 0.000 2.032 120 A HA -0.266 4.093 4.320 0.065 0.000 0.221 120 A C 1.586 179.206 177.584 0.061 0.000 1.165 120 A CA 3.286 55.350 52.037 0.044 0.000 0.645 120 A CB -1.455 17.548 19.000 0.005 0.000 0.807 120 A HN 0.408 8.536 8.150 -0.037 0.000 0.453 121 D N -2.502 117.935 120.400 0.062 0.000 2.162 121 D HA -0.134 4.548 4.640 0.071 0.000 0.203 121 D C 2.033 178.399 176.300 0.109 0.000 0.967 121 D CA 3.000 57.047 54.000 0.079 0.000 0.840 121 D CB -0.480 40.364 40.800 0.074 0.000 0.972 121 D HN 0.233 8.590 8.370 0.048 0.043 0.482 122 A N -0.218 122.667 122.820 0.109 0.000 1.969 122 A HA -0.225 4.105 4.320 0.016 0.000 0.218 122 A C 1.730 179.366 177.584 0.086 0.000 1.169 122 A CA 2.715 54.778 52.037 0.043 0.000 0.635 122 A CB -0.391 18.607 19.000 -0.003 0.000 0.810 122 A HN -0.557 7.529 8.150 0.125 0.139 0.445 123 L N -2.519 118.777 121.223 0.122 0.000 2.017 123 L HA -0.491 3.957 4.340 0.180 0.000 0.208 123 L C 2.985 179.936 176.870 0.136 0.000 1.073 123 L CA 3.159 58.087 54.840 0.146 0.000 0.745 123 L CB -0.534 41.602 42.059 0.129 0.000 0.894 123 L HN 0.674 8.760 8.230 0.123 0.218 0.432 124 E N -0.831 119.435 120.200 0.111 0.000 2.110 124 E HA -0.398 3.988 4.350 0.061 0.000 0.193 124 E C 2.207 178.852 176.600 0.075 0.000 0.988 124 E CA 2.898 59.345 56.400 0.078 0.000 0.804 124 E CB -0.276 29.462 29.700 0.063 0.000 0.745 124 E HN -0.666 7.757 8.360 0.105 0.000 0.458 125 F N -0.247 119.676 119.950 -0.045 0.000 2.333 125 F HA -0.268 4.205 4.527 -0.090 0.000 0.300 125 F C 1.135 176.861 175.800 -0.123 0.000 1.083 125 F CA 2.147 60.082 58.000 -0.109 0.000 1.395 125 F CB 0.042 38.928 39.000 -0.190 0.000 1.056 125 F HN -0.428 7.902 8.300 0.230 0.107 0.529 126 G N -2.126 106.785 108.800 0.185 0.000 2.440 126 G HA2 -0.465 3.585 3.960 0.150 0.000 0.218 126 G HA3 -0.465 3.703 3.960 0.285 -0.037 0.218 126 G C 0.599 175.493 174.900 -0.011 0.000 1.154 126 G CA 1.959 47.160 45.100 0.168 0.000 0.767 126 G HN 0.187 8.404 8.290 0.203 0.195 0.552 127 E N 1.291 121.482 120.200 -0.015 0.000 2.110 127 E HA -0.355 3.985 4.350 -0.016 0.000 0.193 127 E C 1.890 178.407 176.600 -0.139 0.000 0.988 127 E CA 2.375 58.746 56.400 -0.048 0.000 0.804 127 E CB -0.194 29.491 29.700 -0.026 0.000 0.745 127 E HN -0.540 7.738 8.360 0.023 0.096 0.458 128 R N -0.955 119.368 120.500 -0.295 0.000 2.152 128 R HA -0.284 4.073 4.340 -0.221 -0.149 0.232 128 R C 2.388 178.470 176.300 -0.363 0.000 1.117 128 R CA 2.761 58.600 56.100 -0.435 0.000 0.981 128 R CB -0.370 29.331 30.300 -0.999 0.000 0.870 128 R HN -0.732 7.224 8.270 -0.306 0.130 0.451 129 L N -1.615 119.377 121.223 -0.386 0.000 2.079 129 L HA -0.281 3.932 4.340 -0.212 0.000 0.210 129 L C 0.960 177.755 176.870 -0.125 0.000 1.081 129 L CA 3.036 57.707 54.840 -0.282 0.000 0.752 129 L CB -0.358 41.374 42.059 -0.545 0.000 0.896 129 L HN -0.171 7.683 8.230 -0.391 0.141 0.433 130 S N -2.147 113.493 115.700 -0.100 0.000 2.383 130 S HA -0.326 4.138 4.470 -0.010 0.000 0.229 130 S C 1.839 176.431 174.600 -0.013 0.000 1.030 130 S CA 3.160 61.342 58.200 -0.029 0.000 1.002 130 S CB -0.616 62.576 63.200 -0.013 0.000 0.829 130 S HN -0.424 7.700 8.310 -0.126 0.111 0.467 131 D N 3.239 123.634 120.400 -0.009 0.000 2.117 131 D HA -0.198 4.463 4.640 0.036 0.000 0.197 131 D C 2.330 178.596 176.300 -0.057 0.000 0.987 131 D CA 2.667 56.684 54.000 0.028 0.000 0.829 131 D CB -0.703 40.190 40.800 0.156 0.000 0.961 131 D HN -0.513 7.710 8.370 -0.038 0.124 0.460 132 L N -0.661 120.560 121.223 -0.002 0.000 2.051 132 L HA -0.445 3.820 4.340 -0.125 0.000 0.214 132 L C 1.330 178.109 176.870 -0.152 0.000 1.076 132 L CA 2.837 57.666 54.840 -0.018 0.000 0.758 132 L CB -0.229 41.950 42.059 0.200 0.000 0.890 132 L HN -0.635 7.526 8.230 0.047 0.097 0.433 133 A N -4.910 117.879 122.820 -0.052 0.000 2.070 133 A HA -0.217 4.027 4.320 -0.127 0.000 0.220 133 A C 1.980 179.443 177.584 -0.201 0.000 1.159 133 A CA 2.340 54.326 52.037 -0.085 0.000 0.656 133 A CB -0.439 18.591 19.000 0.050 0.000 0.800 133 A HN -0.417 7.633 8.150 0.009 0.106 0.453 134 K N -4.050 116.238 120.400 -0.186 0.000 2.314 134 K HA -0.024 4.208 4.320 -0.147 0.000 0.198 134 K C 0.036 176.448 176.600 -0.313 0.000 1.045 134 K CA 0.720 56.897 56.287 -0.184 0.000 0.988 134 K CB 0.708 33.154 32.500 -0.089 0.000 0.783 134 K HN 0.311 8.269 8.250 -0.156 0.199 0.484 135 I N -0.754 119.555 120.570 -0.435 0.000 3.569 135 I HA 0.242 4.120 4.170 -0.487 0.000 0.334 135 I C -0.767 175.012 176.117 -0.563 0.000 1.570 135 I CA -2.615 58.356 61.300 -0.548 0.000 1.082 135 I CB 0.243 37.753 38.000 -0.817 0.000 1.323 135 I HN -0.797 7.011 8.210 -0.390 0.168 0.489 136 R N 0.800 120.882 120.500 -0.698 0.000 2.438 136 R HA -0.274 2.914 4.340 -2.035 -0.069 0.227 136 R C 0.456 176.067 176.300 -1.149 0.000 1.153 136 R CA 2.304 57.503 56.100 -1.502 0.000 1.059 136 R CB -0.872 28.630 30.300 -1.331 0.000 0.831 136 R HN -0.709 7.040 8.270 -0.548 0.193 0.487 137 K N -2.467 117.608 120.400 -0.541 0.000 2.026 137 K HA -0.236 3.963 4.320 -0.203 0.000 0.208 137 K C -0.443 176.110 176.600 -0.078 0.000 1.048 137 K CA 2.503 58.639 56.287 -0.253 0.000 0.929 137 K CB 0.309 32.690 32.500 -0.199 0.000 0.713 137 K HN -0.159 7.640 8.250 -0.497 0.153 0.439 138 V N -8.961 110.922 119.914 -0.051 0.000 3.253 138 V HA 0.144 4.394 4.120 0.217 0.000 0.300 138 V C -1.668 174.520 176.094 0.157 0.000 1.398 138 V CA -1.637 60.751 62.300 0.147 0.000 1.067 138 V CB 2.929 34.899 31.823 0.245 0.000 1.102 138 V HN -0.638 7.450 8.190 -0.170 0.000 0.455 139 M N 1.369 121.080 119.600 0.185 0.000 2.077 139 M HA 0.218 4.874 4.480 0.293 0.000 0.348 139 M C -1.396 174.944 176.300 0.067 0.000 1.252 139 M CA 0.285 55.725 55.300 0.235 0.000 1.096 139 M CB 0.566 33.341 32.600 0.292 0.000 1.568 139 M HN 0.032 8.309 8.290 0.154 0.105 0.456 140 Y N 3.071 123.243 120.300 -0.214 0.000 2.433 140 Y HA 0.160 4.927 4.550 0.089 -0.164 0.337 140 Y C -1.532 173.929 175.900 -0.731 0.000 1.026 140 Y CA -0.750 57.206 58.100 -0.240 0.000 1.037 140 Y CB 4.384 42.678 38.460 -0.276 0.000 1.245 140 Y HN -0.127 7.914 8.280 -0.400 0.000 0.443 141 F N -1.333 118.804 119.950 0.312 0.000 2.745 141 F HA 0.443 5.103 4.527 0.222 0.000 0.316 141 F C -1.557 174.337 175.800 0.156 0.000 1.155 141 F CA -1.686 56.423 58.000 0.180 0.000 0.937 141 F CB 4.658 43.658 39.000 0.001 0.000 1.361 141 F HN -0.497 8.135 8.300 0.405 -0.089 0.472 142 L N -2.173 119.243 121.223 0.321 0.000 2.322 142 L HA 0.516 4.975 4.340 0.198 0.000 0.279 142 L C -1.094 175.853 176.870 0.129 0.000 1.036 142 L CA -0.287 54.672 54.840 0.198 0.000 0.807 142 L CB 0.613 42.768 42.059 0.160 0.000 1.226 142 L HN -0.090 8.375 8.230 0.392 0.000 0.433 143 I N -0.832 119.804 120.570 0.109 0.000 3.102 143 I HA 0.674 4.985 4.170 0.013 -0.133 0.310 143 I C -0.992 175.161 176.117 0.060 0.000 1.246 143 I CA -0.843 60.490 61.300 0.055 0.000 0.979 143 I CB 4.948 42.992 38.000 0.073 0.000 1.267 143 I HN 0.195 8.482 8.210 0.129 0.000 0.451 144 T N 3.303 117.873 114.554 0.028 0.000 3.548 144 T HA 0.282 4.691 4.350 0.098 0.000 0.329 144 T C -1.858 172.885 174.700 0.072 0.000 0.960 144 T CA -0.508 61.632 62.100 0.066 0.000 1.041 144 T CB 2.464 71.367 68.868 0.059 0.000 1.065 144 T HN 0.005 8.233 8.240 -0.021 0.000 0.459 145 F N 8.158 128.106 119.950 -0.004 0.000 2.502 145 F HA -0.060 4.437 4.527 -0.051 0.000 0.371 145 F C 0.392 176.174 175.800 -0.031 0.000 1.083 145 F CA -0.746 57.237 58.000 -0.028 0.000 1.174 145 F CB 0.877 39.868 39.000 -0.015 0.000 1.096 145 F HN 0.031 8.484 8.300 0.255 0.000 0.545 146 G N 6.194 115.190 108.800 0.327 0.000 2.420 146 G HA2 -0.414 3.605 3.960 0.098 0.000 0.273 146 G HA3 -0.414 3.628 3.960 0.136 0.000 0.273 146 G C -1.707 173.270 174.900 0.129 0.000 0.671 146 G CA 0.469 45.668 45.100 0.164 0.000 1.054 146 G HN -0.125 8.302 8.290 0.229 0.000 0.295 147 E N 5.264 125.515 120.200 0.085 0.000 2.694 147 E HA -0.525 3.849 4.350 0.041 0.000 0.250 147 E C 0.901 177.518 176.600 0.029 0.000 0.963 147 E CA 1.736 58.165 56.400 0.048 0.000 0.949 147 E CB -0.022 29.702 29.700 0.041 0.000 0.911 147 E HN 0.165 8.573 8.360 0.081 0.000 0.500 148 G N 5.599 114.398 108.800 -0.002 0.000 2.391 148 G HA2 -0.262 3.689 3.960 -0.014 0.000 0.204 148 G HA3 -0.262 3.702 3.960 0.008 0.000 0.204 148 G C -0.729 174.143 174.900 -0.048 0.000 1.012 148 G CA -0.365 44.728 45.100 -0.011 0.000 0.651 148 G HN 0.638 8.918 8.290 -0.017 0.000 0.494 149 V N -0.476 119.389 119.914 -0.082 0.000 3.369 149 V HA 0.377 4.421 4.120 -0.126 0.000 0.309 149 V C -0.589 175.280 176.094 -0.375 0.000 1.069 149 V CA -1.858 60.329 62.300 -0.188 0.000 1.042 149 V CB 0.280 32.013 31.823 -0.151 0.000 1.192 149 V HN -0.237 7.867 8.190 -0.044 0.059 0.447 150 E N 1.036 120.930 120.200 -0.510 0.000 2.467 150 E HA -0.088 4.091 4.350 -0.286 0.000 0.264 150 E C -0.973 175.248 176.600 -0.632 0.000 1.020 150 E CA -0.299 55.810 56.400 -0.486 0.000 0.945 150 E CB -0.641 28.803 29.700 -0.426 0.000 0.942 150 E HN 0.139 8.231 8.360 -0.447 0.000 0.449 151 P HA -0.123 4.238 4.420 -0.099 0.000 0.302 151 P C -0.308 176.965 177.300 -0.045 0.000 1.301 151 P CA 0.025 63.039 63.100 -0.144 0.000 0.770 151 P CB 0.345 32.012 31.700 -0.055 0.000 1.458 152 A N -2.564 120.332 122.820 0.127 0.000 2.849 152 A HA -0.236 4.369 4.320 0.474 0.000 0.246 152 A C -0.807 176.920 177.584 0.238 0.000 1.820 152 A CA 0.363 52.563 52.037 0.271 0.000 1.512 152 A CB -2.376 16.723 19.000 0.164 0.000 0.884 152 A HN 0.386 8.587 8.150 0.084 0.000 0.626 153 N N -0.890 117.951 118.700 0.234 0.000 2.421 153 N HA -0.120 4.680 4.740 0.101 0.000 0.201 153 N C -0.815 174.856 175.510 0.269 0.000 1.198 153 N CA 0.249 53.394 53.050 0.157 0.000 0.838 153 N CB 0.441 38.939 38.487 0.019 0.000 1.011 153 N HN 0.288 8.643 8.380 0.152 0.116 0.463 154 L N 0.083 121.509 121.223 0.339 0.000 2.290 154 L HA 0.295 4.909 4.340 0.202 -0.153 0.284 154 L C -0.834 176.082 176.870 0.078 0.000 1.078 154 L CA -0.148 54.799 54.840 0.178 0.000 0.815 154 L CB 1.146 43.195 42.059 -0.017 0.000 1.162 154 L HN -0.613 7.726 8.230 0.399 0.131 0.435 155 K N 6.159 126.588 120.400 0.048 0.000 2.316 155 K HA 0.238 4.558 4.320 0.001 0.000 0.267 155 K C -1.234 175.359 176.600 -0.012 0.000 1.025 155 K CA -0.880 55.413 56.287 0.010 0.000 0.896 155 K CB 1.199 33.706 32.500 0.010 0.000 1.124 155 K HN 0.392 8.678 8.250 0.060 0.000 0.451 156 A N 5.474 128.272 122.820 -0.037 0.000 2.282 156 A HA 0.321 4.623 4.320 -0.030 0.000 0.319 156 A C -1.757 175.796 177.584 -0.051 0.000 1.121 156 A CA -1.511 50.502 52.037 -0.040 0.000 0.836 156 A CB 2.243 21.232 19.000 -0.019 0.000 1.146 156 A HN 0.069 8.186 8.150 -0.054 0.000 0.494 157 S N -0.889 114.791 115.700 -0.033 0.000 2.572 157 S HA 0.304 4.752 4.470 -0.036 0.000 0.274 157 S C -1.703 172.899 174.600 0.005 0.000 1.150 157 S CA -0.199 57.983 58.200 -0.030 0.000 0.944 157 S CB 2.158 65.330 63.200 -0.046 0.000 1.071 157 S HN -0.054 8.238 8.310 -0.030 0.000 0.479 158 V N 7.793 127.741 119.914 0.056 0.000 2.407 158 V HA 0.365 4.721 4.120 0.110 -0.170 0.291 158 V C -1.832 174.326 176.094 0.106 0.000 1.018 158 V CA -1.339 61.054 62.300 0.156 0.000 0.842 158 V CB 2.640 34.664 31.823 0.334 0.000 0.996 158 V HN -0.185 8.032 8.190 0.045 0.000 0.426 159 V N 7.018 126.945 119.914 0.020 0.000 2.333 159 V HA 0.140 4.086 4.120 -0.290 0.000 0.274 159 V C -1.853 174.260 176.094 0.031 0.000 1.028 159 V CA -0.408 61.788 62.300 -0.174 0.000 0.851 159 V CB -0.718 30.860 31.823 -0.408 0.000 1.000 159 V HN 0.524 8.741 8.190 0.045 0.000 0.456 160 F N 3.186 123.140 119.950 0.008 0.000 2.603 160 F HA 0.509 5.096 4.527 0.101 0.000 0.317 160 F C -2.440 173.370 175.800 0.016 0.000 1.066 160 F CA -2.987 55.043 58.000 0.050 0.000 0.941 160 F CB 3.122 42.169 39.000 0.077 0.000 1.291 160 F HN -0.333 7.461 8.300 -0.842 0.000 0.472 161 N N -0.224 118.624 118.700 0.246 0.000 2.422 161 N HA 0.099 4.911 4.740 0.005 -0.070 0.266 161 N C -0.806 174.845 175.510 0.235 0.000 1.007 161 N CA -1.696 51.428 53.050 0.123 0.000 0.941 161 N CB 0.697 39.229 38.487 0.075 0.000 1.115 161 N HN 0.380 8.933 8.380 0.288 0.000 0.492 162 Q N 3.706 123.611 119.800 0.174 0.000 2.313 162 Q HA -0.007 4.508 4.340 0.293 0.000 0.266 162 Q C -0.653 175.413 176.000 0.109 0.000 0.989 162 Q CA 0.277 56.196 55.803 0.192 0.000 0.890 162 Q CB 0.934 29.747 28.738 0.125 0.000 1.200 162 Q HN -0.184 8.127 8.270 0.067 0.000 0.396 163 L N 0.000 121.284 121.223 0.101 0.000 2.949 163 L HA 0.000 4.375 4.340 0.059 0.000 0.249 163 L CA 0.000 54.879 54.840 0.065 0.000 0.813 163 L CB 0.000 42.096 42.059 0.061 0.000 0.961 163 L HN 0.000 8.197 8.230 0.119 0.104 0.502