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 1x5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPL FTANPFEQDV EKATNEYNTT EDWSLIMDIC DKVGSTPNGA DATA SEQUENCE KDCLKAIMKR VNHKVPHVAL QALTLLGACV ANCGKIFHLE VCSRDFATEV DATA SEQUENCE RAVIKNKAHP KVCEKLKSLM VEWSEEFQKD PQFSLISATI KSMKEEGITF DATA SEQUENCE PPAGSQTSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 2.816 118.516 115.700 0.001 0.000 2.558 2 S HA 0.281 4.751 4.470 0.001 0.000 0.288 2 S C -0.555 174.046 174.600 0.001 0.000 1.318 2 S CA 0.849 59.050 58.200 0.001 0.000 1.056 2 S CB 0.573 63.774 63.200 0.001 0.000 0.853 2 S HN -0.056 8.255 8.310 0.001 0.000 0.505 3 S N 0.683 116.384 115.700 0.001 0.000 2.595 3 S HA 0.577 5.048 4.470 0.001 0.000 0.270 3 S C -1.343 173.258 174.600 0.002 0.000 1.145 3 S CA -0.835 57.365 58.200 0.001 0.000 0.825 3 S CB 1.713 64.914 63.200 0.001 0.000 1.107 3 S HN 0.440 8.751 8.310 0.001 0.000 0.461 4 G N -0.082 108.719 108.800 0.002 0.000 2.708 4 G HA2 0.660 4.622 3.960 0.002 0.000 0.289 4 G HA3 0.660 4.622 3.960 0.002 0.000 0.289 4 G C -2.158 172.743 174.900 0.002 0.000 1.416 4 G CA -0.683 44.418 45.100 0.002 0.000 0.829 4 G HN 0.547 8.838 8.290 0.001 0.000 0.480 5 S N -1.099 114.603 115.700 0.003 0.000 2.537 5 S HA 0.667 5.138 4.470 0.002 0.000 0.270 5 S C -1.112 173.491 174.600 0.004 0.000 1.142 5 S CA -0.429 57.773 58.200 0.003 0.000 0.870 5 S CB 2.094 65.296 63.200 0.004 0.000 1.112 5 S HN 0.358 8.670 8.310 0.003 0.000 0.466 6 S N 1.553 117.256 115.700 0.004 0.000 2.745 6 S HA 0.786 5.260 4.470 0.006 0.000 0.292 6 S C -0.884 173.720 174.600 0.008 0.000 1.127 6 S CA -0.441 57.762 58.200 0.005 0.000 1.007 6 S CB 0.825 64.027 63.200 0.003 0.000 1.165 6 S HN 0.451 8.763 8.310 0.003 0.000 0.544 7 G N 0.297 109.104 108.800 0.011 0.000 2.531 7 G HA2 0.284 4.253 3.960 0.016 0.000 0.281 7 G HA3 0.284 4.256 3.960 0.021 0.000 0.281 7 G C -1.571 173.339 174.900 0.017 0.000 1.382 7 G CA -0.203 44.907 45.100 0.017 0.000 1.045 7 G HN -0.029 8.267 8.290 0.011 0.000 0.533 8 M N -1.685 117.932 119.600 0.027 0.000 2.446 8 M HA 0.418 4.906 4.480 0.013 0.000 0.294 8 M C -2.146 174.190 176.300 0.060 0.000 1.158 8 M CA -3.240 52.077 55.300 0.029 0.000 0.899 8 M CB 0.782 33.398 32.600 0.027 0.000 1.687 8 M HN -0.170 8.141 8.290 0.034 0.000 0.455 9 P HA 0.149 4.688 4.420 0.199 0.000 0.267 9 P C -1.132 176.351 177.300 0.306 0.000 1.328 9 P CA -0.238 62.937 63.100 0.126 0.000 0.990 9 P CB -0.927 30.680 31.700 -0.156 0.000 1.168 10 L N 4.321 125.735 121.223 0.319 0.000 2.505 10 L HA -0.093 4.352 4.340 0.176 0.000 0.275 10 L C -0.794 176.246 176.870 0.283 0.000 1.264 10 L CA 0.104 55.081 54.840 0.228 0.000 1.148 10 L CB -1.475 40.642 42.059 0.095 0.000 1.377 10 L HN 0.090 8.474 8.230 0.257 0.000 0.442 11 F N 3.614 123.569 119.950 0.009 0.000 2.467 11 F HA 0.223 4.757 4.527 0.011 0.000 0.336 11 F C 0.184 175.991 175.800 0.012 0.000 1.123 11 F CA -1.198 56.809 58.000 0.011 0.000 0.964 11 F CB 1.462 40.470 39.000 0.012 0.000 1.136 11 F HN -0.327 8.194 8.300 0.410 0.025 0.447 12 T N 5.114 119.723 114.554 0.093 0.000 2.904 12 T HA 0.015 4.408 4.350 0.072 0.000 0.290 12 T C -0.717 174.037 174.700 0.091 0.000 1.018 12 T CA -0.783 61.358 62.100 0.069 0.000 1.075 12 T CB 1.176 70.057 68.868 0.020 0.000 0.986 12 T HN 0.152 8.386 8.240 -0.010 0.000 0.523 13 A N 5.088 127.951 122.820 0.073 0.000 2.318 13 A HA 0.222 4.594 4.320 0.087 0.000 0.324 13 A C -1.011 176.614 177.584 0.068 0.000 1.170 13 A CA -0.722 51.358 52.037 0.072 0.000 0.810 13 A CB 1.443 20.477 19.000 0.057 0.000 1.198 13 A HN 0.067 8.253 8.150 0.060 0.000 0.484 14 N N 4.363 123.115 118.700 0.087 0.000 2.518 14 N HA 0.304 5.115 4.740 0.119 0.000 0.283 14 N C -0.480 175.094 175.510 0.108 0.000 1.119 14 N CA -2.575 50.549 53.050 0.124 0.000 0.983 14 N CB 0.233 38.817 38.487 0.162 0.000 1.139 14 N HN 0.219 8.652 8.380 0.089 0.000 0.465 15 P HA -0.003 4.373 4.420 -0.073 0.000 0.230 15 P C -0.325 176.854 177.300 -0.201 0.000 1.158 15 P CA 1.606 64.655 63.100 -0.086 0.000 0.769 15 P CB 0.335 31.923 31.700 -0.186 0.000 0.807 16 F N -2.558 117.402 119.950 0.017 0.000 2.383 16 F HA -0.050 4.487 4.527 0.017 0.000 0.287 16 F C 1.685 177.494 175.800 0.014 0.000 1.069 16 F CA 2.491 60.503 58.000 0.019 0.000 1.402 16 F CB -0.151 38.867 39.000 0.030 0.000 1.116 16 F HN -0.752 7.735 8.300 0.408 0.057 0.549 17 E N -0.707 119.620 120.200 0.212 0.000 2.136 17 E HA -0.536 3.882 4.350 0.113 0.000 0.208 17 E C 2.263 178.902 176.600 0.065 0.000 1.035 17 E CA 4.040 60.510 56.400 0.116 0.000 0.838 17 E CB -1.000 28.757 29.700 0.094 0.000 0.748 17 E HN 0.194 8.706 8.360 0.253 0.000 0.459 18 Q N -2.915 116.911 119.800 0.043 0.000 2.156 18 Q HA -0.329 4.014 4.340 0.004 0.000 0.211 18 Q C 2.405 178.408 176.000 0.005 0.000 0.995 18 Q CA 3.039 58.847 55.803 0.009 0.000 0.877 18 Q CB -0.548 28.182 28.738 -0.013 0.000 0.920 18 Q HN -0.427 7.868 8.270 0.048 0.004 0.416 19 D N -0.686 119.727 120.400 0.021 0.000 2.290 19 D HA 0.025 4.667 4.640 0.003 0.000 0.224 19 D C 2.416 178.734 176.300 0.031 0.000 0.967 19 D CA 2.634 56.646 54.000 0.021 0.000 0.893 19 D CB 0.670 41.485 40.800 0.026 0.000 1.037 19 D HN 0.029 8.304 8.370 0.035 0.116 0.477 20 V N 0.675 120.631 119.914 0.070 0.000 2.311 20 V HA -0.742 3.408 4.120 0.051 0.000 0.256 20 V C 1.992 178.091 176.094 0.008 0.000 1.077 20 V CA 4.623 66.957 62.300 0.056 0.000 1.067 20 V CB -0.287 31.589 31.823 0.088 0.000 0.659 20 V HN 0.369 8.522 8.190 0.112 0.104 0.451 21 E N -1.416 118.784 120.200 0.000 0.000 2.007 21 E HA -0.328 3.990 4.350 -0.053 0.000 0.194 21 E C 2.546 179.115 176.600 -0.052 0.000 0.999 21 E CA 2.621 58.999 56.400 -0.038 0.000 0.811 21 E CB -0.187 29.490 29.700 -0.038 0.000 0.762 21 E HN -0.074 8.288 8.360 0.018 0.009 0.450 22 K N -1.465 118.910 120.400 -0.042 0.000 2.127 22 K HA -0.321 3.961 4.320 -0.064 0.000 0.208 22 K C 2.580 179.162 176.600 -0.030 0.000 1.047 22 K CA 2.814 59.075 56.287 -0.043 0.000 0.927 22 K CB -0.147 32.335 32.500 -0.030 0.000 0.716 22 K HN -0.470 7.761 8.250 -0.031 0.000 0.450 23 A N -3.664 119.139 122.820 -0.029 0.000 1.970 23 A HA -0.038 4.258 4.320 -0.040 0.000 0.216 23 A C 0.261 177.809 177.584 -0.061 0.000 1.170 23 A CA 2.302 54.314 52.037 -0.042 0.000 0.645 23 A CB 0.436 19.411 19.000 -0.041 0.000 0.816 23 A HN 0.056 8.090 8.150 -0.021 0.104 0.447 24 T N -4.787 109.732 114.554 -0.058 0.000 3.258 24 T HA -0.014 4.282 4.350 -0.091 0.000 0.259 24 T C -0.857 173.793 174.700 -0.084 0.000 0.963 24 T CA -1.526 60.528 62.100 -0.077 0.000 0.919 24 T CB -0.757 68.070 68.868 -0.070 0.000 1.110 24 T HN -0.151 7.853 8.240 -0.048 0.208 0.550 25 N N 1.813 120.489 118.700 -0.040 0.000 2.508 25 N HA 0.074 4.771 4.740 -0.072 0.000 0.285 25 N C 0.090 175.686 175.510 0.144 0.000 1.144 25 N CA -0.792 52.256 53.050 -0.003 0.000 0.978 25 N CB 2.418 40.889 38.487 -0.026 0.000 1.180 25 N HN -0.758 7.518 8.380 -0.028 0.087 0.484 26 E N 2.884 123.218 120.200 0.224 0.000 2.511 26 E HA -0.158 4.452 4.350 0.433 0.000 0.196 26 E C -0.342 176.441 176.600 0.305 0.000 1.066 26 E CA 1.577 58.166 56.400 0.315 0.000 0.871 26 E CB -1.068 28.770 29.700 0.230 0.000 0.863 26 E HN 0.454 8.914 8.360 0.167 0.000 0.520 27 Y N -2.511 117.822 120.300 0.056 0.000 2.448 27 Y HA -0.070 4.479 4.550 -0.002 0.000 0.289 27 Y C 0.357 176.285 175.900 0.047 0.000 1.114 27 Y CA 0.769 58.884 58.100 0.025 0.000 1.235 27 Y CB -0.047 38.422 38.460 0.014 0.000 1.045 27 Y HN -0.709 7.972 8.280 0.500 -0.101 0.554 28 N N 0.551 119.402 118.700 0.251 0.000 2.454 28 N HA -0.053 4.772 4.740 0.142 0.000 0.254 28 N C 0.176 175.828 175.510 0.237 0.000 1.228 28 N CA 0.719 53.880 53.050 0.184 0.000 0.900 28 N CB 0.472 39.031 38.487 0.119 0.000 1.089 28 N HN -0.637 7.905 8.380 0.269 0.000 0.449 29 T N 0.363 115.010 114.554 0.155 0.000 3.033 29 T HA 0.077 4.522 4.350 0.159 0.000 0.248 29 T C 0.480 175.270 174.700 0.151 0.000 1.040 29 T CA 1.906 64.092 62.100 0.145 0.000 1.133 29 T CB 0.265 69.175 68.868 0.071 0.000 0.895 29 T HN 0.288 8.596 8.240 0.113 0.000 0.465 30 T N -0.778 113.834 114.554 0.097 0.000 2.858 30 T HA 0.223 4.613 4.350 0.066 0.000 0.285 30 T C -0.029 174.666 174.700 -0.008 0.000 1.052 30 T CA -2.210 59.925 62.100 0.059 0.000 1.009 30 T CB 1.146 70.056 68.868 0.070 0.000 1.241 30 T HN -0.920 7.372 8.240 0.087 0.000 0.542 31 E N 0.020 120.187 120.200 -0.055 0.000 2.097 31 E HA -0.240 3.967 4.350 -0.238 0.000 0.196 31 E C -0.085 176.384 176.600 -0.218 0.000 1.000 31 E CA 2.155 58.423 56.400 -0.220 0.000 0.804 31 E CB -0.091 29.381 29.700 -0.381 0.000 0.740 31 E HN 0.191 8.549 8.360 -0.003 0.000 0.454 32 D N -3.390 116.967 120.400 -0.071 0.000 2.737 32 D HA -0.208 4.476 4.640 0.073 0.000 0.243 32 D C 0.482 176.784 176.300 0.003 0.000 1.109 32 D CA 0.313 54.314 54.000 0.001 0.000 0.702 32 D CB -1.330 39.465 40.800 -0.010 0.000 1.068 32 D HN -0.026 8.343 8.370 0.008 0.006 0.432 33 W N -0.683 120.629 121.300 0.019 0.000 2.313 33 W HA -0.455 4.215 4.660 0.017 0.000 0.293 33 W C 1.574 178.103 176.519 0.017 0.000 1.216 33 W CA 3.312 60.667 57.345 0.017 0.000 1.223 33 W CB -0.303 29.166 29.460 0.016 0.000 1.138 33 W HN 0.092 8.430 8.180 0.263 0.000 0.535 34 S N -1.471 114.364 115.700 0.226 0.000 2.392 34 S HA -0.386 4.169 4.470 0.142 0.000 0.232 34 S C 1.748 176.406 174.600 0.098 0.000 1.041 34 S CA 3.271 61.554 58.200 0.138 0.000 1.026 34 S CB -0.423 62.836 63.200 0.097 0.000 0.845 34 S HN -0.066 8.353 8.310 0.228 0.029 0.465 35 L N 0.457 121.721 121.223 0.069 0.000 2.168 35 L HA -0.090 4.275 4.340 0.041 0.000 0.203 35 L C 0.802 177.695 176.870 0.038 0.000 1.078 35 L CA 2.420 57.283 54.840 0.039 0.000 0.780 35 L CB 0.242 42.308 42.059 0.012 0.000 0.939 35 L HN -0.173 7.973 8.230 0.064 0.122 0.451 36 I N -0.079 120.499 120.570 0.013 0.000 2.113 36 I HA -0.706 3.445 4.170 -0.032 0.000 0.242 36 I C 2.084 178.252 176.117 0.085 0.000 1.064 36 I CA 4.310 65.605 61.300 -0.007 0.000 1.320 36 I CB -0.329 37.577 38.000 -0.156 0.000 1.028 36 I HN -0.617 7.587 8.210 -0.009 0.000 0.406 37 M N -1.842 117.855 119.600 0.162 0.000 2.082 37 M HA -0.539 4.043 4.480 0.169 0.000 0.258 37 M C 1.624 177.984 176.300 0.100 0.000 1.071 37 M CA 3.147 58.540 55.300 0.155 0.000 1.103 37 M CB -1.349 31.349 32.600 0.163 0.000 1.307 37 M HN 0.110 8.525 8.290 0.208 0.000 0.409 38 D N -0.609 119.839 120.400 0.080 0.000 2.200 38 D HA -0.327 4.341 4.640 0.046 0.000 0.192 38 D C 2.751 179.084 176.300 0.056 0.000 1.008 38 D CA 3.314 57.346 54.000 0.053 0.000 0.872 38 D CB -0.138 40.684 40.800 0.037 0.000 0.923 38 D HN -0.560 7.862 8.370 0.086 0.000 0.447 39 I N -2.031 118.586 120.570 0.079 0.000 2.333 39 I HA -0.361 3.874 4.170 0.109 0.000 0.246 39 I C 1.568 177.789 176.117 0.174 0.000 1.106 39 I CA 3.421 64.800 61.300 0.132 0.000 1.411 39 I CB 0.146 38.239 38.000 0.154 0.000 1.082 39 I HN -0.620 7.527 8.210 0.075 0.108 0.420 40 C N 1.649 121.022 119.300 0.123 0.000 2.403 40 C HA -0.463 4.053 4.460 0.094 0.000 0.277 40 C C 2.024 177.078 174.990 0.107 0.000 1.248 40 C CA 3.756 62.836 59.018 0.102 0.000 1.762 40 C CB -0.970 26.821 27.740 0.085 0.000 2.014 40 C HN -0.052 8.163 8.230 0.105 0.078 0.486 41 D N 0.187 120.642 120.400 0.092 0.000 2.097 41 D HA -0.300 4.377 4.640 0.062 0.000 0.195 41 D C 2.154 178.505 176.300 0.085 0.000 0.989 41 D CA 3.260 57.302 54.000 0.071 0.000 0.827 41 D CB -0.535 40.294 40.800 0.048 0.000 0.966 41 D HN 0.032 8.442 8.370 0.089 0.013 0.456 42 K N -0.342 120.115 120.400 0.095 0.000 2.001 42 K HA -0.399 3.928 4.320 0.012 0.000 0.223 42 K C 2.429 179.154 176.600 0.208 0.000 1.055 42 K CA 3.112 59.450 56.287 0.083 0.000 0.965 42 K CB -0.120 32.355 32.500 -0.042 0.000 0.730 42 K HN -0.945 7.359 8.250 0.089 0.000 0.449 43 V N -2.134 118.009 119.914 0.383 0.000 2.313 43 V HA -0.382 3.977 4.120 0.399 0.000 0.253 43 V C 3.158 179.347 176.094 0.159 0.000 1.070 43 V CA 4.108 66.591 62.300 0.305 0.000 1.057 43 V CB -0.468 31.488 31.823 0.221 0.000 0.653 43 V HN -0.537 7.942 8.190 0.481 0.000 0.450 44 G N -2.102 106.766 108.800 0.114 0.000 2.440 44 G HA2 -0.267 3.721 3.960 0.047 0.000 0.218 44 G HA3 -0.267 3.749 3.960 0.051 -0.026 0.218 44 G C 0.336 175.267 174.900 0.051 0.000 1.154 44 G CA 1.981 47.119 45.100 0.062 0.000 0.767 44 G HN -0.345 7.911 8.290 0.124 0.109 0.552 45 S N 0.498 116.233 115.700 0.057 0.000 2.335 45 S HA -0.075 4.411 4.470 0.026 0.000 0.217 45 S C 0.448 175.074 174.600 0.045 0.000 1.032 45 S CA 2.339 60.561 58.200 0.037 0.000 0.985 45 S CB 0.801 64.014 63.200 0.022 0.000 0.896 45 S HN -0.317 7.936 8.310 0.070 0.098 0.445 46 T N 1.682 116.281 114.554 0.076 0.000 2.940 46 T HA 0.070 4.453 4.350 0.055 0.000 0.309 46 T C -0.756 173.984 174.700 0.067 0.000 1.056 46 T CA -1.645 60.507 62.100 0.086 0.000 1.137 46 T CB 0.337 69.308 68.868 0.171 0.000 0.976 46 T HN -0.461 7.837 8.240 0.097 0.000 0.547 47 P HA -0.039 4.385 4.420 0.006 0.000 0.215 47 P C 0.048 177.349 177.300 0.002 0.000 1.157 47 P CA 2.074 65.183 63.100 0.014 0.000 0.859 47 P CB 0.328 32.031 31.700 0.005 0.000 0.786 48 N N -3.157 115.549 118.700 0.011 0.000 2.214 48 N HA 0.037 4.743 4.740 -0.056 0.000 0.214 48 N C 1.642 177.144 175.510 -0.014 0.000 1.132 48 N CA -0.540 52.497 53.050 -0.023 0.000 0.856 48 N CB -0.435 38.035 38.487 -0.028 0.000 1.020 48 N HN -0.155 8.243 8.380 0.031 0.000 0.509 49 G N 0.929 109.774 108.800 0.075 0.000 2.550 49 G HA2 -0.410 3.741 3.960 0.319 0.000 0.222 49 G HA3 -0.410 3.765 3.960 0.358 0.000 0.222 49 G C 0.369 175.141 174.900 -0.213 0.000 1.113 49 G CA 2.041 47.233 45.100 0.153 0.000 0.748 49 G HN 0.570 8.728 8.290 0.092 0.187 0.585 50 A N 0.199 122.932 122.820 -0.144 0.000 1.930 50 A HA -0.325 3.917 4.320 -0.129 0.000 0.217 50 A C 1.731 179.074 177.584 -0.401 0.000 1.175 50 A CA 2.605 54.488 52.037 -0.256 0.000 0.627 50 A CB -0.542 18.283 19.000 -0.290 0.000 0.815 50 A HN 0.221 8.303 8.150 -0.069 0.026 0.443 51 K N -1.104 119.122 120.400 -0.289 0.000 2.002 51 K HA -0.290 4.105 4.320 -0.292 -0.250 0.209 51 K C 2.190 178.659 176.600 -0.217 0.000 1.048 51 K CA 3.261 59.401 56.287 -0.245 0.000 0.930 51 K CB -0.268 32.138 32.500 -0.157 0.000 0.714 51 K HN 0.092 8.078 8.250 -0.215 0.134 0.438 52 D N -0.675 119.606 120.400 -0.200 0.000 2.097 52 D HA -0.202 4.387 4.640 -0.085 0.000 0.197 52 D C 1.752 177.870 176.300 -0.304 0.000 0.984 52 D CA 2.873 56.779 54.000 -0.156 0.000 0.826 52 D CB 0.323 41.133 40.800 0.016 0.000 0.973 52 D HN -0.718 7.549 8.370 -0.173 0.000 0.460 53 C N -0.202 118.670 119.300 -0.714 0.000 2.359 53 C HA -0.454 3.539 4.460 -0.779 0.000 0.279 53 C C 2.148 177.006 174.990 -0.220 0.000 1.191 53 C CA 4.261 62.852 59.018 -0.711 0.000 1.764 53 C CB -0.237 27.040 27.740 -0.771 0.000 2.026 53 C HN 0.100 7.811 8.230 -0.866 0.000 0.442 54 L N -0.191 120.938 121.223 -0.156 0.000 2.021 54 L HA -0.405 3.982 4.340 0.078 0.000 0.215 54 L C 1.351 178.206 176.870 -0.025 0.000 1.074 54 L CA 3.222 58.032 54.840 -0.050 0.000 0.760 54 L CB -0.603 41.333 42.059 -0.205 0.000 0.889 54 L HN -0.317 7.766 8.230 -0.244 0.000 0.433 55 K N -2.109 118.249 120.400 -0.070 0.000 2.173 55 K HA -0.403 3.913 4.320 -0.007 0.000 0.207 55 K C 2.205 178.812 176.600 0.013 0.000 1.046 55 K CA 3.002 59.275 56.287 -0.025 0.000 0.929 55 K CB -0.317 32.159 32.500 -0.039 0.000 0.720 55 K HN -0.515 7.653 8.250 -0.131 0.003 0.453 56 A N -2.510 120.316 122.820 0.010 0.000 1.997 56 A HA 0.027 4.379 4.320 0.053 0.000 0.212 56 A C 1.737 179.355 177.584 0.056 0.000 1.178 56 A CA 2.125 54.188 52.037 0.045 0.000 0.698 56 A CB 0.016 19.055 19.000 0.064 0.000 0.842 56 A HN -0.110 7.862 8.150 -0.029 0.160 0.458 57 I N -0.214 120.390 120.570 0.058 0.000 2.179 57 I HA -0.623 3.588 4.170 0.069 0.000 0.242 57 I C 1.767 177.946 176.117 0.104 0.000 1.088 57 I CA 4.224 65.575 61.300 0.085 0.000 1.357 57 I CB -0.114 37.959 38.000 0.122 0.000 1.051 57 I HN 0.085 8.217 8.210 0.036 0.100 0.409 58 M N -2.246 117.425 119.600 0.118 0.000 2.086 58 M HA -0.369 4.200 4.480 0.148 0.000 0.261 58 M C 2.026 178.384 176.300 0.097 0.000 1.067 58 M CA 1.929 57.305 55.300 0.126 0.000 1.116 58 M CB -1.633 31.045 32.600 0.131 0.000 1.348 58 M HN 0.178 8.533 8.290 0.108 0.000 0.407 59 K N -1.657 118.794 120.400 0.084 0.000 2.077 59 K HA -0.389 3.981 4.320 0.083 0.000 0.213 59 K C 3.057 179.720 176.600 0.105 0.000 1.051 59 K CA 3.088 59.427 56.287 0.087 0.000 0.929 59 K CB -0.529 32.019 32.500 0.081 0.000 0.715 59 K HN -0.477 7.819 8.250 0.078 0.000 0.451 60 R N -3.479 117.075 120.500 0.089 0.000 2.090 60 R HA -0.165 4.243 4.340 0.112 0.000 0.228 60 R C 2.356 178.721 176.300 0.108 0.000 1.110 60 R CA 1.358 57.506 56.100 0.081 0.000 0.973 60 R CB -0.340 29.967 30.300 0.011 0.000 0.869 60 R HN -0.715 7.600 8.270 0.075 -0.001 0.440 61 V N 0.019 119.990 119.914 0.094 0.000 2.453 61 V HA -0.374 3.794 4.120 0.080 0.000 0.252 61 V C 0.440 176.590 176.094 0.093 0.000 1.068 61 V CA 3.662 66.017 62.300 0.092 0.000 1.070 61 V CB -0.470 31.415 31.823 0.104 0.000 0.664 61 V HN -0.277 7.874 8.190 0.092 0.094 0.461 62 N N -4.961 113.798 118.700 0.098 0.000 2.279 62 N HA -0.015 4.764 4.740 0.066 0.000 0.226 62 N C -1.279 174.284 175.510 0.089 0.000 1.126 62 N CA -0.136 52.961 53.050 0.078 0.000 0.846 62 N CB 0.415 38.938 38.487 0.059 0.000 1.050 62 N HN -0.789 7.629 8.380 0.104 0.025 0.502 63 H N 3.662 122.745 119.070 0.022 0.000 2.732 63 H HA -0.016 4.554 4.556 0.023 0.000 0.351 63 H C 0.440 175.772 175.328 0.006 0.000 1.090 63 H CA 1.581 57.639 56.048 0.018 0.000 1.431 63 H CB 1.478 31.251 29.762 0.019 0.000 1.447 63 H HN -0.146 8.057 8.280 0.204 0.199 0.582 64 K N 4.606 124.691 120.400 -0.525 0.000 1.988 64 K HA -0.265 3.956 4.320 -0.165 0.000 0.221 64 K C 0.163 176.685 176.600 -0.129 0.000 1.053 64 K CA 1.736 57.843 56.287 -0.299 0.000 0.959 64 K CB -0.283 32.012 32.500 -0.342 0.000 0.728 64 K HN 0.216 7.934 8.250 -0.886 0.000 0.447 65 V N -1.416 118.478 119.914 -0.034 0.000 2.673 65 V HA -0.141 3.984 4.120 0.007 0.000 0.303 65 V C -0.155 175.974 176.094 0.058 0.000 1.046 65 V CA -1.242 61.118 62.300 0.099 0.000 1.126 65 V CB 0.135 32.101 31.823 0.239 0.000 0.934 65 V HN -0.299 7.763 8.190 -0.213 0.000 0.487 66 P HA -0.134 4.069 4.420 -0.363 0.000 0.215 66 P C 0.935 178.182 177.300 -0.088 0.000 1.157 66 P CA 2.674 65.556 63.100 -0.363 0.000 0.859 66 P CB 0.299 31.367 31.700 -1.054 0.000 0.786 67 H N -0.964 118.053 119.070 -0.089 0.000 2.289 67 H HA -0.367 4.178 4.556 -0.017 0.000 0.294 67 H C 1.924 177.243 175.328 -0.015 0.000 1.095 67 H CA 4.797 60.830 56.048 -0.025 0.000 1.256 67 H CB -0.485 29.276 29.762 -0.003 0.000 1.359 67 H HN 0.167 8.508 8.280 0.101 0.000 0.487 68 V N -1.767 118.193 119.914 0.077 0.000 2.255 68 V HA -0.448 3.743 4.120 -0.060 -0.108 0.247 68 V C 1.987 178.054 176.094 -0.045 0.000 1.051 68 V CA 3.058 65.336 62.300 -0.036 0.000 1.018 68 V CB -0.782 30.933 31.823 -0.180 0.000 0.641 68 V HN -0.138 8.149 8.190 0.161 0.000 0.445 69 A N -0.485 122.345 122.820 0.017 0.000 1.851 69 A HA -0.285 4.219 4.320 0.044 -0.158 0.216 69 A C 2.574 180.154 177.584 -0.008 0.000 1.195 69 A CA 2.790 54.843 52.037 0.027 0.000 0.622 69 A CB -0.536 18.492 19.000 0.048 0.000 0.831 69 A HN -0.822 7.363 8.150 0.059 0.000 0.444 70 L N -1.485 119.719 121.223 -0.032 0.000 2.011 70 L HA -0.636 3.703 4.340 -0.001 0.000 0.225 70 L C 2.429 179.248 176.870 -0.085 0.000 1.084 70 L CA 3.609 58.421 54.840 -0.047 0.000 0.791 70 L CB -0.359 41.651 42.059 -0.081 0.000 0.898 70 L HN 0.151 8.360 8.230 -0.034 0.000 0.440 71 Q N -2.606 117.104 119.800 -0.151 0.000 2.096 71 Q HA -0.470 3.758 4.340 -0.187 0.000 0.208 71 Q C 2.241 178.181 176.000 -0.099 0.000 0.993 71 Q CA 3.452 59.160 55.803 -0.158 0.000 0.862 71 Q CB -0.812 27.822 28.738 -0.172 0.000 0.915 71 Q HN -0.282 7.870 8.270 -0.197 0.000 0.416 72 A N -1.510 121.279 122.820 -0.052 0.000 1.978 72 A HA -0.302 4.011 4.320 -0.011 0.000 0.220 72 A C 1.811 179.411 177.584 0.027 0.000 1.170 72 A CA 3.016 55.051 52.037 -0.003 0.000 0.636 72 A CB -0.719 18.297 19.000 0.028 0.000 0.810 72 A HN -0.209 7.816 8.150 -0.054 0.092 0.448 73 L N -2.975 118.262 121.223 0.024 0.000 2.044 73 L HA -0.421 3.982 4.340 0.106 0.000 0.205 73 L C 2.203 179.091 176.870 0.031 0.000 1.075 73 L CA 2.997 57.870 54.840 0.054 0.000 0.747 73 L CB -0.459 41.625 42.059 0.043 0.000 0.903 73 L HN -0.072 8.019 8.230 0.002 0.140 0.435 74 T N 1.215 115.749 114.554 -0.033 0.000 2.788 74 T HA -0.360 3.977 4.350 -0.022 0.000 0.268 74 T C 2.309 176.940 174.700 -0.115 0.000 1.044 74 T CA 4.295 66.349 62.100 -0.076 0.000 1.139 74 T CB -0.118 68.654 68.868 -0.160 0.000 0.867 74 T HN -0.295 7.914 8.240 -0.052 0.000 0.454 75 L N 1.567 122.718 121.223 -0.120 0.000 2.017 75 L HA -0.227 3.988 4.340 -0.208 0.000 0.208 75 L C 1.150 177.989 176.870 -0.051 0.000 1.073 75 L CA 2.985 57.753 54.840 -0.121 0.000 0.745 75 L CB -0.453 41.555 42.059 -0.085 0.000 0.894 75 L HN 0.007 8.161 8.230 -0.101 0.014 0.432 76 L N -0.393 120.840 121.223 0.017 0.000 1.955 76 L HA -0.352 3.949 4.340 -0.065 0.000 0.213 76 L C 1.603 178.517 176.870 0.074 0.000 1.072 76 L CA 3.479 58.348 54.840 0.047 0.000 0.755 76 L CB -0.532 41.660 42.059 0.221 0.000 0.888 76 L HN -0.510 7.743 8.230 0.037 0.000 0.432 77 G N -3.135 105.802 108.800 0.228 0.000 2.550 77 G HA2 -0.520 3.845 3.960 0.674 0.000 0.222 77 G HA3 -0.520 3.605 3.960 0.274 0.000 0.222 77 G C 0.763 175.801 174.900 0.231 0.000 1.113 77 G CA 2.324 47.633 45.100 0.347 0.000 0.748 77 G HN -0.353 8.057 8.290 0.201 0.000 0.585 78 A N 0.510 123.408 122.820 0.130 0.000 1.855 78 A HA -0.108 4.374 4.320 0.271 0.000 0.215 78 A C 1.764 179.382 177.584 0.057 0.000 1.191 78 A CA 2.760 54.899 52.037 0.170 0.000 0.613 78 A CB -0.608 18.496 19.000 0.174 0.000 0.829 78 A HN -0.494 7.565 8.150 0.074 0.135 0.442 79 C N -0.050 119.179 119.300 -0.119 0.000 2.462 79 C HA -0.200 4.171 4.460 -0.147 0.000 0.278 79 C C 2.613 177.364 174.990 -0.399 0.000 1.253 79 C CA 2.290 61.123 59.018 -0.308 0.000 1.713 79 C CB -1.409 25.982 27.740 -0.583 0.000 2.049 79 C HN -0.299 7.851 8.230 -0.133 0.000 0.477 80 V N -0.248 119.323 119.914 -0.572 0.000 2.495 80 V HA -0.543 3.341 4.120 -0.394 0.000 0.260 80 V C 0.814 176.964 176.094 0.094 0.000 1.097 80 V CA 4.806 66.913 62.300 -0.321 0.000 1.105 80 V CB -1.119 30.527 31.823 -0.295 0.000 0.678 80 V HN 0.229 8.045 8.190 -0.623 0.000 0.469 81 A N -2.871 120.018 122.820 0.114 0.000 1.909 81 A HA -0.061 4.462 4.320 0.338 0.000 0.209 81 A C 1.963 179.621 177.584 0.123 0.000 1.247 81 A CA 2.140 54.300 52.037 0.204 0.000 0.660 81 A CB 0.332 19.442 19.000 0.183 0.000 0.910 81 A HN -0.741 7.283 8.150 0.049 0.155 0.465 82 N N -0.986 117.752 118.700 0.063 0.000 2.080 82 N HA -0.271 4.498 4.740 0.048 0.000 0.189 82 N C 1.837 177.351 175.510 0.006 0.000 1.036 82 N CA 3.006 56.080 53.050 0.040 0.000 0.846 82 N CB 0.056 38.573 38.487 0.051 0.000 1.015 82 N HN 0.021 8.437 8.380 0.060 0.000 0.423 83 C N -1.676 117.602 119.300 -0.038 0.000 2.376 83 C HA -0.414 4.041 4.460 -0.008 0.000 0.275 83 C C 0.168 175.112 174.990 -0.077 0.000 1.200 83 C CA 3.946 62.939 59.018 -0.040 0.000 1.756 83 C CB 0.424 28.133 27.740 -0.053 0.000 2.050 83 C HN 0.098 8.164 8.230 -0.076 0.119 0.460 84 G N -3.458 105.252 108.800 -0.149 0.000 2.451 84 G HA2 -0.331 3.489 3.960 -0.234 0.000 0.208 84 G HA3 -0.331 3.492 3.960 -0.229 0.000 0.208 84 G C -0.603 173.651 174.900 -1.077 0.000 1.248 84 G CA -0.291 44.587 45.100 -0.370 0.000 0.989 84 G HN -0.951 7.292 8.290 -0.079 0.000 0.559 85 K N 2.293 122.184 120.400 -0.849 0.000 2.097 85 K HA -0.262 3.410 4.320 -1.080 0.000 0.206 85 K C 2.198 178.585 176.600 -0.356 0.000 1.049 85 K CA 2.394 58.279 56.287 -0.671 0.000 0.933 85 K CB 0.010 32.388 32.500 -0.203 0.000 0.717 85 K HN 0.330 8.306 8.250 -0.456 0.000 0.442 86 I N -4.923 115.508 120.570 -0.232 0.000 2.290 86 I HA -0.412 3.686 4.170 -0.121 0.000 0.253 86 I C 0.828 176.877 176.117 -0.112 0.000 1.112 86 I CA 2.713 63.936 61.300 -0.128 0.000 1.377 86 I CB -0.461 37.499 38.000 -0.067 0.000 1.060 86 I HN 0.085 8.149 8.210 -0.228 0.010 0.428 87 F N -0.351 119.442 119.950 -0.262 0.000 2.374 87 F HA 0.051 4.457 4.527 -0.202 0.000 0.291 87 F C 1.503 177.166 175.800 -0.229 0.000 1.084 87 F CA 1.643 59.512 58.000 -0.219 0.000 1.413 87 F CB 1.804 40.700 39.000 -0.173 0.000 1.099 87 F HN -0.789 7.331 8.300 -0.090 0.127 0.534 88 H N 1.053 120.063 119.070 -0.100 0.000 2.325 88 H HA -0.530 3.812 4.556 -0.356 0.000 0.293 88 H C 2.148 177.124 175.328 -0.587 0.000 1.106 88 H CA 3.077 58.907 56.048 -0.364 0.000 1.247 88 H CB -0.076 29.514 29.762 -0.286 0.000 1.359 88 H HN -0.253 7.865 8.280 -0.144 0.075 0.488 89 L N -2.024 119.010 121.223 -0.315 0.000 2.064 89 L HA -0.423 3.701 4.340 -0.359 0.000 0.216 89 L C 2.295 178.914 176.870 -0.418 0.000 1.077 89 L CA 3.494 58.125 54.840 -0.348 0.000 0.766 89 L CB -0.613 41.295 42.059 -0.251 0.000 0.890 89 L HN -0.174 7.926 8.230 -0.215 0.001 0.435 90 E N -2.222 117.659 120.200 -0.533 0.000 2.031 90 E HA -0.348 3.742 4.350 -0.433 0.000 0.193 90 E C 2.946 179.199 176.600 -0.578 0.000 0.994 90 E CA 2.527 58.569 56.400 -0.597 0.000 0.800 90 E CB -0.655 28.477 29.700 -0.947 0.000 0.752 90 E HN -0.190 7.709 8.360 -0.575 0.116 0.447 91 V N -1.620 117.870 119.914 -0.708 0.000 2.546 91 V HA -0.349 3.025 4.120 -1.243 0.000 0.254 91 V C 0.959 176.790 176.094 -0.439 0.000 1.076 91 V CA 3.569 65.406 62.300 -0.772 0.000 1.087 91 V CB -0.323 31.076 31.823 -0.707 0.000 0.674 91 V HN -0.538 7.215 8.190 -0.729 0.000 0.470 92 C N -4.129 114.875 119.300 -0.494 0.000 2.480 92 C HA 0.015 4.325 4.460 -0.250 0.000 0.317 92 C C -0.573 174.303 174.990 -0.190 0.000 1.300 92 C CA -2.086 56.711 59.018 -0.368 0.000 1.706 92 C CB -1.259 26.139 27.740 -0.570 0.000 1.840 92 C HN -0.456 7.282 8.230 -0.585 0.140 0.596 93 S N 2.286 117.907 115.700 -0.132 0.000 2.508 93 S HA 0.104 4.520 4.470 -0.089 0.000 0.284 93 S C 0.779 175.399 174.600 0.032 0.000 1.192 93 S CA -1.310 56.850 58.200 -0.067 0.000 1.070 93 S CB 1.467 64.609 63.200 -0.095 0.000 1.004 93 S HN -0.020 8.000 8.310 -0.163 0.192 0.493 94 R N 7.171 127.677 120.500 0.009 0.000 2.119 94 R HA -0.400 3.961 4.340 0.034 0.000 0.246 94 R C 1.290 177.617 176.300 0.045 0.000 1.146 94 R CA 3.510 59.625 56.100 0.026 0.000 0.962 94 R CB -0.292 30.011 30.300 0.004 0.000 0.863 94 R HN 0.710 8.968 8.270 -0.019 0.000 0.442 95 D N -1.177 119.248 120.400 0.042 0.000 2.133 95 D HA -0.337 4.320 4.640 0.028 0.000 0.195 95 D C 2.269 178.628 176.300 0.099 0.000 0.997 95 D CA 3.402 57.433 54.000 0.051 0.000 0.840 95 D CB -0.302 40.520 40.800 0.036 0.000 0.947 95 D HN -0.244 8.132 8.370 0.021 0.006 0.452 96 F N 0.697 120.636 119.950 -0.018 0.000 2.022 96 F HA -0.387 4.156 4.527 0.027 0.000 0.293 96 F C 0.733 176.557 175.800 0.040 0.000 1.142 96 F CA 3.093 61.103 58.000 0.016 0.000 1.177 96 F CB -0.134 38.873 39.000 0.012 0.000 0.982 96 F HN -0.429 7.901 8.300 0.230 0.108 0.473 97 A N -1.689 121.167 122.820 0.060 0.000 1.958 97 A HA -0.442 3.806 4.320 -0.119 0.000 0.221 97 A C 2.067 179.604 177.584 -0.079 0.000 1.178 97 A CA 3.071 55.085 52.037 -0.038 0.000 0.642 97 A CB -0.956 18.080 19.000 0.061 0.000 0.816 97 A HN -0.288 8.017 8.150 0.259 0.000 0.453 98 T N -1.622 112.908 114.554 -0.040 0.000 2.857 98 T HA -0.288 4.048 4.350 -0.023 0.000 0.266 98 T C 2.360 177.025 174.700 -0.059 0.000 1.048 98 T CA 4.143 66.224 62.100 -0.032 0.000 1.139 98 T CB -0.520 68.343 68.868 -0.008 0.000 0.874 98 T HN 0.057 8.275 8.240 -0.004 0.020 0.455 99 E N 1.734 121.878 120.200 -0.094 0.000 2.046 99 E HA -0.160 4.160 4.350 -0.050 0.000 0.190 99 E C 2.152 178.663 176.600 -0.149 0.000 0.982 99 E CA 2.719 59.061 56.400 -0.097 0.000 0.800 99 E CB -0.209 29.449 29.700 -0.071 0.000 0.756 99 E HN -0.418 7.778 8.360 -0.094 0.108 0.449 100 V N -0.560 119.170 119.914 -0.306 0.000 2.222 100 V HA -0.654 3.312 4.120 -0.257 0.000 0.252 100 V C 1.585 177.623 176.094 -0.093 0.000 1.060 100 V CA 4.966 67.103 62.300 -0.272 0.000 1.027 100 V CB -0.538 31.053 31.823 -0.387 0.000 0.644 100 V HN 0.538 8.454 8.190 -0.456 0.000 0.448 101 R N -2.113 118.353 120.500 -0.057 0.000 2.117 101 R HA -0.419 3.943 4.340 0.037 0.000 0.243 101 R C 1.851 178.145 176.300 -0.011 0.000 1.143 101 R CA 3.442 59.542 56.100 -0.001 0.000 0.968 101 R CB -1.109 29.195 30.300 0.008 0.000 0.863 101 R HN -0.660 7.558 8.270 -0.086 0.000 0.444 102 A N -0.466 122.339 122.820 -0.025 0.000 1.858 102 A HA -0.203 4.112 4.320 -0.009 0.000 0.216 102 A C 1.979 179.558 177.584 -0.009 0.000 1.190 102 A CA 2.731 54.759 52.037 -0.015 0.000 0.617 102 A CB -0.685 18.306 19.000 -0.015 0.000 0.827 102 A HN -0.760 7.260 8.150 -0.041 0.105 0.443 103 V N -0.599 119.307 119.914 -0.014 0.000 2.392 103 V HA -0.409 3.718 4.120 0.012 0.000 0.249 103 V C 2.022 178.122 176.094 0.009 0.000 1.059 103 V CA 4.123 66.424 62.300 0.003 0.000 1.051 103 V CB -0.613 31.212 31.823 0.003 0.000 0.658 103 V HN 0.223 8.394 8.190 -0.032 0.000 0.455 104 I N -0.549 120.023 120.570 0.003 0.000 2.162 104 I HA -0.434 3.737 4.170 0.001 0.000 0.238 104 I C 3.172 179.280 176.117 -0.015 0.000 1.076 104 I CA 3.561 64.859 61.300 -0.003 0.000 1.353 104 I CB -0.143 37.856 38.000 -0.002 0.000 1.063 104 I HN -0.249 7.948 8.210 -0.001 0.012 0.408 105 K N -0.272 120.119 120.400 -0.014 0.000 2.103 105 K HA -0.397 3.908 4.320 -0.025 0.000 0.207 105 K C 1.824 178.419 176.600 -0.009 0.000 1.048 105 K CA 3.107 59.384 56.287 -0.016 0.000 0.930 105 K CB -0.278 32.215 32.500 -0.012 0.000 0.716 105 K HN 0.097 8.342 8.250 -0.009 0.000 0.444 106 N N -3.103 115.596 118.700 -0.002 0.000 2.573 106 N HA -0.102 4.640 4.740 0.002 0.000 0.187 106 N C -0.360 175.155 175.510 0.009 0.000 1.107 106 N CA 0.582 53.635 53.050 0.005 0.000 0.918 106 N CB -0.177 38.316 38.487 0.010 0.000 0.966 106 N HN -0.051 8.206 8.380 -0.001 0.122 0.448 107 K N -3.514 116.889 120.400 0.005 0.000 3.415 107 K HA -0.424 3.934 4.320 0.003 -0.037 0.271 107 K C -0.219 176.400 176.600 0.031 0.000 0.876 107 K CA 1.233 57.524 56.287 0.007 0.000 0.670 107 K CB -2.379 30.117 32.500 -0.007 0.000 1.510 107 K HN -0.219 7.813 8.250 -0.001 0.217 0.455 108 A N -2.330 120.521 122.820 0.052 0.000 1.877 108 A HA -0.178 4.180 4.320 0.062 0.000 0.216 108 A C -0.051 177.633 177.584 0.167 0.000 1.186 108 A CA 2.010 54.096 52.037 0.082 0.000 0.620 108 A CB 0.922 19.966 19.000 0.072 0.000 0.822 108 A HN -0.299 7.877 8.150 0.044 0.001 0.443 109 H N -5.563 113.514 119.070 0.012 0.000 3.038 109 H HA 0.305 4.869 4.556 0.013 0.000 0.362 109 H C -2.261 173.072 175.328 0.009 0.000 1.167 109 H CA -1.915 54.142 56.048 0.015 0.000 1.197 109 H CB 2.959 32.737 29.762 0.028 0.000 1.840 109 H HN -0.422 7.944 8.280 0.143 0.000 0.540 110 P HA -0.070 4.282 4.420 -0.113 0.000 0.219 110 P C 0.777 177.993 177.300 -0.140 0.000 1.150 110 P CA 1.805 64.782 63.100 -0.204 0.000 0.814 110 P CB 0.718 32.273 31.700 -0.242 0.000 0.787 111 K N -1.650 118.644 120.400 -0.177 0.000 2.116 111 K HA -0.104 4.211 4.320 -0.009 0.000 0.203 111 K C 2.372 179.036 176.600 0.107 0.000 1.052 111 K CA 2.921 59.221 56.287 0.021 0.000 0.952 111 K CB -0.015 32.556 32.500 0.119 0.000 0.729 111 K HN -0.712 7.227 8.250 -0.519 0.000 0.446 112 V N 0.585 120.622 119.914 0.205 0.000 2.270 112 V HA -0.459 3.730 4.120 0.114 0.000 0.245 112 V C 1.754 177.898 176.094 0.084 0.000 1.043 112 V CA 4.612 66.999 62.300 0.145 0.000 1.014 112 V CB -0.250 31.673 31.823 0.167 0.000 0.645 112 V HN -0.684 7.709 8.190 0.337 0.000 0.447 113 C N -1.043 118.300 119.300 0.070 0.000 2.393 113 C HA -0.506 3.982 4.460 0.048 0.000 0.276 113 C C 1.749 176.759 174.990 0.034 0.000 1.215 113 C CA 5.434 64.477 59.018 0.041 0.000 1.743 113 C CB -1.307 26.442 27.740 0.015 0.000 2.044 113 C HN 0.034 8.315 8.230 0.086 0.000 0.464 114 E N -0.931 119.279 120.200 0.017 0.000 2.049 114 E HA -0.534 3.822 4.350 0.011 0.000 0.198 114 E C 2.098 178.712 176.600 0.024 0.000 1.007 114 E CA 3.216 59.625 56.400 0.014 0.000 0.809 114 E CB -0.633 29.067 29.700 -0.001 0.000 0.749 114 E HN -0.606 7.760 8.360 0.009 0.000 0.450 115 K N -1.084 119.331 120.400 0.025 0.000 2.032 115 K HA -0.280 4.043 4.320 0.004 0.000 0.209 115 K C 2.521 179.121 176.600 -0.001 0.000 1.048 115 K CA 2.571 58.866 56.287 0.014 0.000 0.927 115 K CB -0.260 32.255 32.500 0.024 0.000 0.712 115 K HN -0.766 7.504 8.250 0.032 0.000 0.441 116 L N -1.063 120.174 121.223 0.023 0.000 2.042 116 L HA -0.340 4.006 4.340 0.009 0.000 0.210 116 L C 1.228 178.095 176.870 -0.006 0.000 1.076 116 L CA 3.067 57.918 54.840 0.018 0.000 0.749 116 L CB -0.305 41.784 42.059 0.049 0.000 0.893 116 L HN -0.213 8.040 8.230 0.038 0.000 0.432 117 K N -1.211 119.235 120.400 0.076 0.000 1.980 117 K HA -0.577 3.947 4.320 0.340 0.000 0.223 117 K C 2.240 178.845 176.600 0.009 0.000 1.052 117 K CA 4.155 60.562 56.287 0.200 0.000 0.974 117 K CB -0.418 32.250 32.500 0.280 0.000 0.734 117 K HN 0.047 8.270 8.250 0.077 0.073 0.447 118 S N -0.490 115.202 115.700 -0.014 0.000 2.393 118 S HA -0.395 4.034 4.470 -0.070 0.000 0.235 118 S C 2.083 176.507 174.600 -0.292 0.000 1.061 118 S CA 3.233 61.371 58.200 -0.104 0.000 1.129 118 S CB -0.461 62.696 63.200 -0.072 0.000 1.011 118 S HN -0.674 7.651 8.310 0.026 0.000 0.436 119 L N 1.061 122.059 121.223 -0.375 0.000 2.034 119 L HA -0.346 3.785 4.340 -0.797 -0.269 0.217 119 L C 2.681 178.742 176.870 -1.347 0.000 1.077 119 L CA 2.942 57.285 54.840 -0.828 0.000 0.769 119 L CB -0.444 41.237 42.059 -0.629 0.000 0.890 119 L HN -0.557 7.533 8.230 -0.233 0.000 0.435 120 M N -2.864 116.313 119.600 -0.705 0.000 2.200 120 M HA -0.334 4.003 4.480 -0.239 0.000 0.265 120 M C 2.384 178.509 176.300 -0.291 0.000 1.066 120 M CA 2.762 57.830 55.300 -0.386 0.000 1.127 120 M CB -0.512 31.940 32.600 -0.246 0.000 1.379 120 M HN -0.421 7.508 8.290 -0.453 0.088 0.420 121 V N 0.654 120.369 119.914 -0.333 0.000 2.223 121 V HA -0.519 3.471 4.120 -0.218 0.000 0.244 121 V C 2.142 178.143 176.094 -0.154 0.000 1.045 121 V CA 5.045 67.215 62.300 -0.217 0.000 1.000 121 V CB -0.001 31.738 31.823 -0.139 0.000 0.635 121 V HN 0.015 7.898 8.190 -0.344 0.101 0.445 122 E N -0.630 119.445 120.200 -0.209 0.000 2.108 122 E HA -0.479 3.808 4.350 -0.106 0.000 0.203 122 E C 2.200 178.769 176.600 -0.053 0.000 1.022 122 E CA 3.154 59.465 56.400 -0.148 0.000 0.823 122 E CB -0.777 28.817 29.700 -0.176 0.000 0.744 122 E HN 0.106 8.308 8.360 -0.263 0.000 0.456 123 W N -0.836 120.402 121.300 -0.104 0.000 2.355 123 W HA -0.206 4.156 4.660 -0.497 0.000 0.309 123 W C 2.583 179.039 176.519 -0.106 0.000 1.206 123 W CA 0.739 58.002 57.345 -0.136 0.000 1.284 123 W CB -0.951 28.651 29.460 0.236 0.000 1.145 123 W HN -0.647 7.357 8.180 -0.292 0.001 0.502 124 S N -2.070 113.745 115.700 0.191 0.000 2.393 124 S HA -0.454 4.126 4.470 0.182 0.000 0.234 124 S C 1.588 176.208 174.600 0.034 0.000 1.064 124 S CA 3.800 62.065 58.200 0.107 0.000 1.088 124 S CB -0.577 62.632 63.200 0.014 0.000 0.939 124 S HN -0.151 8.178 8.310 0.160 0.077 0.448 125 E N -1.357 118.823 120.200 -0.032 0.000 2.166 125 E HA 0.016 4.341 4.350 -0.042 0.000 0.192 125 E C 2.568 179.070 176.600 -0.165 0.000 0.967 125 E CA 1.256 57.613 56.400 -0.071 0.000 0.840 125 E CB -0.368 29.294 29.700 -0.064 0.000 0.795 125 E HN -0.891 7.440 8.360 -0.037 0.006 0.470 126 E N 2.652 122.685 120.200 -0.277 0.000 2.035 126 E HA -0.276 3.838 4.350 -0.393 0.000 0.204 126 E C 1.490 177.681 176.600 -0.681 0.000 1.025 126 E CA 2.649 58.715 56.400 -0.557 0.000 0.835 126 E CB -0.081 29.094 29.700 -0.875 0.000 0.764 126 E HN 0.170 8.255 8.360 -0.204 0.154 0.457 127 F N -3.929 115.761 119.950 -0.433 0.000 2.898 127 F HA 0.173 4.387 4.527 -0.521 0.000 0.290 127 F C 0.372 175.971 175.800 -0.336 0.000 1.195 127 F CA -1.207 56.372 58.000 -0.701 0.000 1.387 127 F CB -2.073 35.642 39.000 -2.142 0.000 0.976 127 F HN -0.396 7.440 8.300 -0.773 0.000 0.510 128 Q N 0.266 120.022 119.800 -0.073 0.000 2.224 128 Q HA -0.208 4.164 4.340 0.054 0.000 0.203 128 Q C 1.049 177.072 176.000 0.038 0.000 0.970 128 Q CA 2.315 58.123 55.803 0.009 0.000 0.865 128 Q CB -0.223 28.507 28.738 -0.013 0.000 0.922 128 Q HN -0.238 7.768 8.270 -0.142 0.179 0.445 129 K N 0.234 120.648 120.400 0.023 0.000 2.911 129 K HA 0.092 4.438 4.320 0.044 0.000 0.239 129 K C -1.646 175.004 176.600 0.083 0.000 1.090 129 K CA -0.071 56.243 56.287 0.045 0.000 1.225 129 K CB -0.817 31.700 32.500 0.028 0.000 1.087 129 K HN -0.006 8.213 8.250 -0.010 0.026 0.464 130 D N -1.042 119.434 120.400 0.128 0.000 2.879 130 D HA 0.298 5.029 4.640 0.153 0.000 0.236 130 D C -1.682 174.733 176.300 0.192 0.000 1.171 130 D CA -2.776 51.342 54.000 0.198 0.000 0.868 130 D CB 2.524 43.543 40.800 0.365 0.000 1.598 130 D HN -0.836 7.492 8.370 0.125 0.116 0.497 131 P HA -0.127 4.343 4.420 0.083 0.000 0.215 131 P C 1.027 178.373 177.300 0.076 0.000 1.157 131 P CA 1.989 65.142 63.100 0.089 0.000 0.859 131 P CB 0.685 32.418 31.700 0.054 0.000 0.786 132 Q N -0.714 119.114 119.800 0.047 0.000 2.170 132 Q HA -0.267 4.041 4.340 -0.054 0.000 0.203 132 Q C 1.863 177.807 176.000 -0.094 0.000 0.976 132 Q CA 2.555 58.322 55.803 -0.060 0.000 0.858 132 Q CB -1.351 27.295 28.738 -0.153 0.000 0.907 132 Q HN 0.394 8.703 8.270 0.065 0.000 0.433 133 F N -1.810 118.136 119.950 -0.007 0.000 2.604 133 F HA -0.093 4.436 4.527 0.003 0.000 0.298 133 F C 1.068 176.904 175.800 0.060 0.000 1.131 133 F CA 1.904 59.919 58.000 0.024 0.000 1.457 133 F CB -0.454 38.585 39.000 0.065 0.000 1.095 133 F HN -0.126 8.323 8.300 0.281 0.019 0.574 134 S N 0.520 116.336 115.700 0.193 0.000 2.462 134 S HA -0.328 4.230 4.470 0.147 0.000 0.243 134 S C 1.524 176.186 174.600 0.104 0.000 1.003 134 S CA 2.692 60.972 58.200 0.133 0.000 0.970 134 S CB -0.387 62.866 63.200 0.088 0.000 0.762 134 S HN -0.199 8.016 8.310 0.168 0.196 0.510 135 L N 0.690 121.965 121.223 0.087 0.000 2.044 135 L HA -0.174 4.201 4.340 0.058 0.000 0.205 135 L C 1.155 178.088 176.870 0.104 0.000 1.075 135 L CA 2.936 57.818 54.840 0.069 0.000 0.747 135 L CB 0.100 42.178 42.059 0.033 0.000 0.903 135 L HN -0.880 7.326 8.230 0.073 0.068 0.435 136 I N -0.953 119.715 120.570 0.162 0.000 2.163 136 I HA -0.460 3.824 4.170 0.189 0.000 0.243 136 I C 2.469 178.667 176.117 0.135 0.000 1.085 136 I CA 2.302 63.727 61.300 0.209 0.000 1.347 136 I CB -1.528 36.701 38.000 0.381 0.000 1.044 136 I HN -0.377 7.934 8.210 0.169 0.000 0.408 137 S N -1.176 114.610 115.700 0.144 0.000 2.442 137 S HA -0.356 4.149 4.470 0.059 0.000 0.236 137 S C 1.477 176.112 174.600 0.057 0.000 1.007 137 S CA 3.093 61.345 58.200 0.086 0.000 0.965 137 S CB -0.397 62.861 63.200 0.096 0.000 0.773 137 S HN -0.480 7.946 8.310 0.192 0.000 0.504 138 A N 1.653 124.512 122.820 0.066 0.000 1.844 138 A HA 0.047 4.396 4.320 0.049 0.000 0.212 138 A C 1.864 179.477 177.584 0.049 0.000 1.221 138 A CA 2.665 54.734 52.037 0.053 0.000 0.607 138 A CB -0.554 18.477 19.000 0.052 0.000 0.878 138 A HN -0.864 7.177 8.150 0.083 0.160 0.451 139 T N 2.596 117.181 114.554 0.051 0.000 2.751 139 T HA -0.345 4.035 4.350 0.050 0.000 0.268 139 T C 2.172 176.904 174.700 0.052 0.000 1.045 139 T CA 4.877 67.007 62.100 0.049 0.000 1.142 139 T CB -0.621 68.275 68.868 0.047 0.000 0.851 139 T HN 0.288 8.564 8.240 0.059 0.000 0.474 140 I N -0.647 119.930 120.570 0.012 0.000 2.333 140 I HA -0.322 3.857 4.170 0.015 0.000 0.246 140 I C 1.446 177.625 176.117 0.103 0.000 1.106 140 I CA 3.421 64.708 61.300 -0.021 0.000 1.411 140 I CB -0.210 37.657 38.000 -0.223 0.000 1.082 140 I HN -0.492 7.685 8.210 0.008 0.038 0.420 141 K N -0.054 120.387 120.400 0.067 0.000 2.217 141 K HA -0.292 4.084 4.320 0.092 0.000 0.202 141 K C 2.088 178.734 176.600 0.076 0.000 1.051 141 K CA 3.219 59.552 56.287 0.075 0.000 0.952 141 K CB -0.416 32.115 32.500 0.053 0.000 0.736 141 K HN 0.040 8.224 8.250 0.044 0.092 0.453 142 S N -0.585 115.157 115.700 0.070 0.000 2.387 142 S HA -0.121 4.378 4.470 0.049 0.000 0.226 142 S C 1.295 175.936 174.600 0.069 0.000 1.026 142 S CA 2.460 60.695 58.200 0.059 0.000 0.972 142 S CB 0.686 63.916 63.200 0.049 0.000 0.814 142 S HN 0.167 8.394 8.310 0.067 0.124 0.477 143 M N -1.876 117.786 119.600 0.102 0.000 2.388 143 M HA 0.046 4.568 4.480 0.070 0.000 0.265 143 M C 2.140 178.503 176.300 0.105 0.000 1.088 143 M CA 2.318 57.684 55.300 0.109 0.000 1.134 143 M CB 0.399 33.097 32.600 0.164 0.000 1.384 143 M HN -0.545 7.816 8.290 0.117 0.000 0.447 144 K N 0.064 120.555 120.400 0.152 0.000 2.209 144 K HA -0.236 4.388 4.320 0.079 -0.256 0.204 144 K C 1.236 177.868 176.600 0.053 0.000 1.048 144 K CA 2.573 58.930 56.287 0.117 0.000 0.940 144 K CB -0.046 32.556 32.500 0.170 0.000 0.729 144 K HN -0.093 8.265 8.250 0.180 0.000 0.451 145 E N -4.328 115.902 120.200 0.051 0.000 2.481 145 E HA -0.105 4.260 4.350 0.026 0.000 0.195 145 E C 1.211 177.822 176.600 0.018 0.000 1.047 145 E CA 1.596 58.015 56.400 0.031 0.000 0.867 145 E CB -0.518 29.201 29.700 0.031 0.000 0.858 145 E HN -0.599 7.772 8.360 0.064 0.028 0.513 146 E N -1.693 118.518 120.200 0.018 0.000 2.340 146 E HA -0.020 4.334 4.350 0.006 0.000 0.194 146 E C 0.710 177.304 176.600 -0.009 0.000 0.996 146 E CA -0.156 56.248 56.400 0.006 0.000 0.869 146 E CB 0.534 30.240 29.700 0.010 0.000 0.835 146 E HN -0.350 7.822 8.360 0.029 0.205 0.493 147 G N -1.481 107.308 108.800 -0.020 0.000 2.207 147 G HA2 -0.251 3.688 3.960 -0.035 0.000 0.193 147 G HA3 -0.251 3.688 3.960 -0.036 0.000 0.193 147 G C -1.145 173.708 174.900 -0.078 0.000 1.050 147 G CA -0.253 44.823 45.100 -0.040 0.000 0.780 147 G HN -0.529 7.754 8.290 -0.012 0.000 0.504 148 I N 0.827 121.336 120.570 -0.101 0.000 2.404 148 I HA 0.223 4.253 4.170 -0.234 0.000 0.293 148 I C -0.973 174.957 176.117 -0.312 0.000 0.992 148 I CA -1.226 59.936 61.300 -0.231 0.000 1.149 148 I CB 2.332 40.178 38.000 -0.257 0.000 1.315 148 I HN -0.647 7.529 8.210 -0.057 0.000 0.446 149 T N 4.702 119.007 114.554 -0.414 0.000 2.925 149 T HA 0.246 4.488 4.350 -0.180 0.000 0.285 149 T C -1.429 172.923 174.700 -0.580 0.000 1.021 149 T CA -1.785 60.118 62.100 -0.328 0.000 1.042 149 T CB 1.454 70.221 68.868 -0.168 0.000 1.037 149 T HN 0.174 8.174 8.240 -0.400 0.000 0.481 150 F N 0.703 120.642 119.950 -0.017 0.000 2.578 150 F HA 0.311 4.820 4.527 -0.029 0.000 0.311 150 F C -1.869 173.916 175.800 -0.026 0.000 1.094 150 F CA -3.518 54.468 58.000 -0.024 0.000 0.923 150 F CB 1.946 40.933 39.000 -0.022 0.000 1.230 150 F HN 0.092 8.426 8.300 0.057 0.000 0.450 151 P HA 0.256 4.707 4.420 0.052 0.000 0.273 151 P C -1.781 175.555 177.300 0.060 0.000 1.250 151 P CA -1.281 61.866 63.100 0.078 0.000 0.793 151 P CB -0.661 31.070 31.700 0.050 0.000 1.011 152 P HA -0.034 4.394 4.420 0.015 0.000 0.306 152 P C -0.986 176.307 177.300 -0.011 0.000 1.301 152 P CA -0.474 62.632 63.100 0.010 0.000 0.744 152 P CB 0.799 32.502 31.700 0.005 0.000 1.400 153 A N -4.083 118.725 122.820 -0.020 0.000 2.676 153 A HA 0.190 4.481 4.320 -0.048 0.000 0.297 153 A C -0.055 177.511 177.584 -0.029 0.000 1.132 153 A CA -0.434 51.582 52.037 -0.036 0.000 0.972 153 A CB -0.256 18.717 19.000 -0.045 0.000 1.197 153 A HN 0.120 8.261 8.150 -0.014 0.000 0.524 154 G N -1.436 107.352 108.800 -0.019 0.000 2.249 154 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.273 154 G HA3 -0.238 3.713 3.960 -0.014 0.000 0.273 154 G C -0.409 174.483 174.900 -0.014 0.000 1.036 154 G CA 0.197 45.289 45.100 -0.014 0.000 0.824 154 G HN 0.012 8.227 8.290 -0.015 0.065 0.504 155 S N -1.683 114.008 115.700 -0.014 0.000 2.526 155 S HA 0.111 4.573 4.470 -0.013 0.000 0.293 155 S C -0.846 173.749 174.600 -0.009 0.000 1.092 155 S CA -0.603 57.589 58.200 -0.013 0.000 0.980 155 S CB 1.808 64.997 63.200 -0.018 0.000 1.048 155 S HN -0.587 7.695 8.310 -0.013 0.020 0.483 156 Q N 5.335 125.131 119.800 -0.008 0.000 2.436 156 Q HA -0.248 4.089 4.340 -0.004 0.000 0.292 156 Q C -0.313 175.685 176.000 -0.004 0.000 1.229 156 Q CA 0.629 56.429 55.803 -0.005 0.000 1.008 156 Q CB 0.042 28.777 28.738 -0.005 0.000 1.220 156 Q HN 0.341 8.606 8.270 -0.009 0.000 0.432 157 T N 4.497 119.050 114.554 -0.003 0.000 2.855 157 T HA -0.100 4.249 4.350 -0.001 0.000 0.314 157 T C -0.275 174.425 174.700 -0.000 0.000 1.077 157 T CA 0.068 62.168 62.100 -0.001 0.000 1.095 157 T CB 0.845 69.715 68.868 0.002 0.000 0.987 157 T HN -0.077 8.161 8.240 -0.002 0.000 0.546 158 S N 3.407 119.108 115.700 0.001 0.000 2.707 158 S HA 0.127 4.597 4.470 0.000 0.000 0.276 158 S C 0.035 174.636 174.600 0.002 0.000 1.179 158 S CA -0.267 57.934 58.200 0.001 0.000 0.992 158 S CB 0.958 64.159 63.200 0.002 0.000 1.030 158 S HN 0.134 8.445 8.310 0.002 0.000 0.554 159 G N 0.203 109.004 108.800 0.002 0.000 2.634 159 G HA2 0.134 4.095 3.960 0.001 0.000 0.255 159 G HA3 0.134 4.095 3.960 0.001 0.000 0.255 159 G C -1.693 173.208 174.900 0.003 0.000 1.205 159 G CA -1.128 43.973 45.100 0.002 0.000 0.884 159 G HN -0.016 8.275 8.290 0.001 0.000 0.549 160 P HA 0.034 4.457 4.420 0.004 0.000 0.273 160 P C -1.063 176.239 177.300 0.003 0.000 1.250 160 P CA -0.708 62.393 63.100 0.003 0.000 0.793 160 P CB 0.868 32.569 31.700 0.002 0.000 1.011 161 S N 0.396 116.099 115.700 0.004 0.000 2.585 161 S HA 0.155 4.627 4.470 0.004 0.000 0.277 161 S C 0.307 174.909 174.600 0.003 0.000 1.241 161 S CA -0.082 58.121 58.200 0.004 0.000 1.041 161 S CB 0.735 63.938 63.200 0.006 0.000 0.987 161 S HN 0.004 8.317 8.310 0.004 0.000 0.512 162 S N 1.988 117.690 115.700 0.003 0.000 2.549 162 S HA 0.066 4.538 4.470 0.002 0.000 0.283 162 S C -0.068 174.534 174.600 0.003 0.000 1.320 162 S CA 0.744 58.945 58.200 0.002 0.000 1.058 162 S CB 0.558 63.760 63.200 0.002 0.000 0.882 162 S HN 0.243 8.555 8.310 0.003 0.000 0.498 163 G N 0.000 108.801 108.800 0.002 0.000 5.446 163 G HA2 0.000 nan 3.960 nan 0.000 0.244 163 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 163 G CA 0.000 45.101 45.100 0.002 0.000 0.502 163 G HN 0.000 8.291 8.290 0.002 0.000 0.925