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 3lmv_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSXXXXXX XXXXXXXXII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFXXXXXXXX DATA SEQUENCE XXXXLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 R N 1.183 121.690 120.500 0.011 0.000 2.670 2 R HA 0.964 5.304 4.340 -0.001 0.000 0.289 2 R C -1.302 174.915 176.300 -0.139 0.000 0.965 2 R CA -1.032 54.946 56.100 -0.204 0.000 0.899 2 R CB 2.662 32.776 30.300 -0.309 0.000 1.173 2 R HN 1.062 9.332 8.270 -0.000 0.000 0.456 3 V N 3.156 122.939 119.914 -0.218 0.000 2.760 3 V HA 0.436 4.555 4.120 -0.001 0.000 0.309 3 V C -1.195 174.872 176.094 -0.045 0.000 1.077 3 V CA -0.701 61.565 62.300 -0.057 0.000 0.910 3 V CB 2.354 34.184 31.823 0.011 0.000 1.008 3 V HN 0.478 8.668 8.190 -0.000 0.000 0.424 4 V N 7.969 127.963 119.914 0.134 0.000 2.347 4 V HA 0.525 4.645 4.120 -0.001 0.000 0.280 4 V C -0.047 176.192 176.094 0.243 0.000 1.021 4 V CA -0.318 62.106 62.300 0.206 0.000 0.847 4 V CB 1.439 33.386 31.823 0.206 0.000 0.990 4 V HN 0.693 8.883 8.190 -0.000 0.000 0.444 5 I N 5.239 125.897 120.570 0.147 0.000 2.354 5 I HA 0.465 4.635 4.170 -0.001 0.000 0.292 5 I C -0.120 176.059 176.117 0.103 0.000 0.989 5 I CA -0.300 61.062 61.300 0.104 0.000 1.188 5 I CB 1.527 39.555 38.000 0.047 0.000 1.342 5 I HN 0.563 8.773 8.210 -0.000 0.000 0.457 6 Q N 5.733 125.597 119.800 0.106 0.000 2.337 6 Q HA 0.453 4.792 4.340 -0.001 0.000 0.270 6 Q C -0.673 175.340 176.000 0.022 0.000 1.043 6 Q CA -0.931 54.919 55.803 0.079 0.000 0.794 6 Q CB 3.000 31.828 28.738 0.150 0.000 1.281 6 Q HN 0.481 8.751 8.270 -0.000 0.000 0.446 7 R N 1.769 122.242 120.500 -0.044 0.000 2.442 7 R HA 0.311 4.651 4.340 -0.001 0.000 0.291 7 R C -0.441 175.862 176.300 0.005 0.000 1.069 7 R CA -0.061 55.980 56.100 -0.099 0.000 1.022 7 R CB 0.474 30.588 30.300 -0.310 0.000 0.976 7 R HN 0.519 8.789 8.270 -0.000 0.000 0.443 8 V N 1.017 120.975 119.914 0.074 0.000 2.962 8 V HA 0.408 4.527 4.120 -0.001 0.000 0.313 8 V C 0.147 176.271 176.094 0.051 0.000 1.099 8 V CA -0.837 61.496 62.300 0.055 0.000 0.971 8 V CB 2.345 34.190 31.823 0.035 0.000 1.028 8 V HN 0.812 9.002 8.190 -0.000 0.000 0.430 9 K N 1.875 122.283 120.400 0.015 0.000 2.314 9 K HA 0.516 4.835 4.320 -0.001 0.000 0.198 9 K C 0.697 177.265 176.600 -0.053 0.000 1.045 9 K CA 0.953 57.224 56.287 -0.026 0.000 0.988 9 K CB 0.597 33.091 32.500 -0.010 0.000 0.783 9 K HN 1.102 9.352 8.250 -0.000 0.000 0.484 10 G N -0.244 108.539 108.800 -0.029 0.000 2.523 10 G HA2 0.605 4.565 3.960 -0.001 0.000 0.291 10 G HA3 0.605 4.565 3.960 -0.001 0.000 0.291 10 G C -2.012 172.878 174.900 -0.016 0.000 1.450 10 G CA -0.451 44.630 45.100 -0.033 0.000 0.790 10 G HN 0.081 8.371 8.290 -0.000 0.000 0.496 11 A N -0.134 122.674 122.820 -0.021 0.000 2.520 11 A HA 0.815 5.135 4.320 -0.001 0.000 0.298 11 A C -1.224 176.350 177.584 -0.016 0.000 1.051 11 A CA -0.530 51.498 52.037 -0.015 0.000 0.690 11 A CB 1.267 20.251 19.000 -0.026 0.000 1.281 11 A HN 0.886 9.036 8.150 -0.000 0.000 0.402 12 I N 2.564 123.129 120.570 -0.008 0.000 2.439 12 I HA 0.321 4.490 4.170 -0.001 0.000 0.283 12 I C -0.835 175.280 176.117 -0.003 0.000 1.023 12 I CA -0.335 60.962 61.300 -0.005 0.000 1.100 12 I CB 1.625 39.626 38.000 0.001 0.000 1.238 12 I HN 0.613 8.823 8.210 -0.000 0.000 0.445 13 L N 6.363 127.581 121.223 -0.007 0.000 2.289 13 L HA 0.528 4.867 4.340 -0.001 0.000 0.285 13 L C -0.134 176.739 176.870 0.005 0.000 1.049 13 L CA 0.310 55.145 54.840 -0.008 0.000 0.804 13 L CB 1.112 43.162 42.059 -0.015 0.000 1.195 13 L HN 0.640 8.870 8.230 -0.000 0.000 0.428 30 I N 0.969 121.552 120.570 0.022 0.000 4.557 30 I HA 0.866 5.035 4.170 -0.001 0.000 0.333 30 I C 0.489 176.617 176.117 0.019 0.000 1.332 30 I CA 0.803 62.118 61.300 0.025 0.000 1.240 30 I CB -0.122 37.899 38.000 0.035 0.000 1.312 30 I HN 1.509 9.719 8.210 -0.000 0.000 0.457 31 S N -0.299 115.408 115.700 0.011 0.000 2.537 31 S HA 0.671 5.141 4.470 -0.001 0.000 0.271 31 S C -1.461 173.135 174.600 -0.006 0.000 1.148 31 S CA -0.368 57.834 58.200 0.003 0.000 0.868 31 S CB 1.768 64.970 63.200 0.004 0.000 1.115 31 S HN 0.637 8.947 8.310 -0.000 0.000 0.461 32 E N 2.330 122.522 120.200 -0.013 0.000 2.354 32 E HA 0.623 4.973 4.350 -0.001 0.000 0.283 32 E C -1.539 175.045 176.600 -0.026 0.000 0.938 32 E CA -0.692 55.697 56.400 -0.018 0.000 0.777 32 E CB 1.256 30.949 29.700 -0.013 0.000 1.222 32 E HN 0.687 9.047 8.360 -0.000 0.000 0.423 33 I N 0.352 120.903 120.570 -0.031 0.000 2.934 33 I HA 0.601 4.770 4.170 -0.001 0.000 0.306 33 I C -0.142 175.948 176.117 -0.046 0.000 1.110 33 I CA -0.940 60.337 61.300 -0.038 0.000 1.019 33 I CB 1.987 39.963 38.000 -0.039 0.000 1.227 33 I HN 0.323 8.533 8.210 -0.000 0.000 0.434 34 K N 2.761 123.124 120.400 -0.062 0.000 3.336 34 K HA 0.332 4.651 4.320 -0.001 0.000 0.260 34 K C -0.294 176.211 176.600 -0.159 0.000 1.053 34 K CA -0.641 55.590 56.287 -0.093 0.000 1.662 34 K CB -0.359 32.087 32.500 -0.091 0.000 2.392 34 K HN 0.630 8.880 8.250 -0.000 0.000 0.748 35 N N 0.165 118.674 118.700 -0.318 0.000 2.412 35 N HA 0.282 5.022 4.740 -0.001 0.000 0.254 35 N C 0.325 175.526 175.510 -0.516 0.000 1.232 35 N CA 0.999 53.696 53.050 -0.590 0.000 0.880 35 N CB 0.511 38.188 38.487 -1.350 0.000 1.076 35 N HN 0.697 9.077 8.380 -0.000 0.000 0.458 36 G N -0.127 108.606 108.800 -0.112 0.000 2.350 36 G HA2 0.177 4.137 3.960 -0.001 0.000 0.276 36 G HA3 0.177 4.137 3.960 -0.001 0.000 0.276 36 G C -1.855 173.253 174.900 0.346 0.000 1.313 36 G CA -0.969 44.264 45.100 0.221 0.000 0.903 36 G HN 0.392 8.682 8.290 -0.000 0.000 0.490 37 L N 0.529 121.901 121.223 0.249 0.000 2.334 37 L HA 0.714 5.053 4.340 -0.001 0.000 0.276 37 L C -0.104 176.766 176.870 0.000 0.000 1.014 37 L CA -0.868 54.051 54.840 0.131 0.000 0.815 37 L CB 2.069 44.206 42.059 0.130 0.000 1.268 37 L HN 0.599 8.829 8.230 -0.000 0.000 0.428 38 I N 1.886 122.427 120.570 -0.049 0.000 2.336 38 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 38 I C -0.889 175.069 176.117 -0.266 0.000 0.991 38 I CA -0.140 61.036 61.300 -0.206 0.000 1.227 38 I CB 0.814 38.666 38.000 -0.247 0.000 1.366 38 I HN 0.630 8.840 8.210 -0.000 0.000 0.466 39 C N 7.576 126.673 119.300 -0.338 0.000 2.293 39 C HA 0.444 4.904 4.460 -0.001 0.000 0.323 39 C C -0.366 174.448 174.990 -0.294 0.000 1.240 39 C CA -0.706 58.192 59.018 -0.201 0.000 1.497 39 C CB -0.381 27.309 27.740 -0.083 0.000 2.171 39 C HN 0.538 8.768 8.230 -0.000 0.000 0.465 40 F N 3.542 123.505 119.950 0.022 0.000 2.421 40 F HA 0.459 4.987 4.527 0.000 0.000 0.358 40 F C 0.343 176.163 175.800 0.034 0.000 1.115 40 F CA -0.272 57.736 58.000 0.015 0.000 1.160 40 F CB 0.437 39.424 39.000 -0.021 0.000 1.123 40 F HN 0.406 8.706 8.300 -0.000 0.000 0.508 41 L N 3.598 124.946 121.223 0.208 0.000 2.319 41 L HA 0.722 5.062 4.340 -0.001 0.000 0.281 41 L C -0.057 176.942 176.870 0.215 0.000 1.005 41 L CA -0.426 54.541 54.840 0.211 0.000 0.828 41 L CB 1.171 43.404 42.059 0.291 0.000 1.227 41 L HN 0.718 8.948 8.230 -0.000 0.000 0.415 42 G N 6.256 115.151 108.800 0.158 0.000 2.370 42 G HA2 0.529 4.489 3.960 -0.001 0.000 0.317 42 G HA3 0.529 4.489 3.960 -0.001 0.000 0.317 42 G C -0.661 174.575 174.900 0.561 0.000 1.162 42 G CA -0.490 44.752 45.100 0.238 0.000 0.922 42 G HN 0.551 8.841 8.290 -0.000 0.000 0.454 43 I N 2.747 123.678 120.570 0.601 0.000 2.331 43 I HA 0.213 4.382 4.170 -0.001 0.000 0.292 43 I C 0.367 176.577 176.117 0.154 0.000 0.998 43 I CA -0.855 60.663 61.300 0.363 0.000 1.267 43 I CB 1.313 39.421 38.000 0.179 0.000 1.386 43 I HN 0.451 8.661 8.210 -0.000 0.000 0.476 44 H N 6.005 125.000 119.070 -0.126 0.000 2.488 44 H HA 0.225 4.781 4.556 -0.001 0.000 0.347 44 H C 0.880 176.028 175.328 -0.300 0.000 1.174 44 H CA 0.266 56.015 56.048 -0.499 0.000 1.307 44 H CB 1.620 31.313 29.762 -0.115 0.000 1.517 44 H HN 0.703 8.983 8.280 -0.000 0.000 0.554 45 K N 2.805 122.818 120.400 -0.646 0.000 2.074 45 K HA -0.166 4.154 4.320 -0.001 0.000 0.209 45 K C 1.028 177.642 176.600 0.023 0.000 1.048 45 K CA 2.006 58.124 56.287 -0.281 0.000 0.926 45 K CB -0.372 31.908 32.500 -0.366 0.000 0.713 45 K HN 0.661 8.911 8.250 -0.000 0.000 0.444 46 N N 1.100 120.017 118.700 0.362 0.000 2.321 46 N HA 0.108 4.848 4.740 -0.001 0.000 0.242 46 N C -1.168 174.437 175.510 0.157 0.000 1.141 46 N CA -0.331 52.827 53.050 0.181 0.000 0.864 46 N CB 0.490 39.025 38.487 0.080 0.000 1.100 46 N HN 0.399 8.779 8.380 -0.000 0.000 0.510 47 D N 0.876 121.348 120.400 0.120 0.000 2.351 47 D HA 0.076 4.715 4.640 -0.001 0.000 0.251 47 D C 0.871 177.267 176.300 0.161 0.000 1.137 47 D CA 0.315 54.357 54.000 0.071 0.000 0.879 47 D CB 1.191 41.891 40.800 -0.167 0.000 1.181 47 D HN 0.220 8.590 8.370 -0.000 0.000 0.448 48 T N -0.975 113.741 114.554 0.270 0.000 2.912 48 T HA 0.117 4.466 4.350 -0.001 0.000 0.280 48 T C 1.276 176.318 174.700 0.571 0.000 0.989 48 T CA -0.934 61.396 62.100 0.385 0.000 0.995 48 T CB 1.047 70.061 68.868 0.244 0.000 1.077 48 T HN 0.549 8.789 8.240 -0.000 0.000 0.531 49 W N 0.927 122.387 121.300 0.267 0.000 2.364 49 W HA -0.117 4.543 4.660 -0.001 0.000 0.281 49 W C 2.238 178.822 176.519 0.107 0.000 1.219 49 W CA 1.697 59.109 57.345 0.112 0.000 1.220 49 W CB -0.463 28.982 29.460 -0.024 0.000 1.127 49 W HN 1.038 9.218 8.180 -0.000 0.000 0.556 50 E N 0.732 121.011 120.200 0.133 0.000 2.110 50 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 50 E C 1.430 178.022 176.600 -0.012 0.000 0.988 50 E CA 1.820 58.227 56.400 0.012 0.000 0.804 50 E CB -1.041 28.697 29.700 0.064 0.000 0.745 50 E HN 0.315 8.675 8.360 -0.000 0.000 0.458 51 D N -0.126 120.309 120.400 0.059 0.000 2.117 51 D HA -0.049 4.590 4.640 -0.001 0.000 0.197 51 D C 2.305 178.624 176.300 0.032 0.000 0.987 51 D CA 1.615 55.639 54.000 0.040 0.000 0.829 51 D CB -0.245 40.594 40.800 0.065 0.000 0.961 51 D HN 0.485 8.855 8.370 -0.000 0.000 0.460 52 A N 1.114 123.940 122.820 0.010 0.000 1.898 52 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 52 A C 2.154 179.452 177.584 -0.477 0.000 1.181 52 A CA 0.677 52.603 52.037 -0.183 0.000 0.620 52 A CB -0.500 18.290 19.000 -0.350 0.000 0.819 52 A HN 0.117 8.267 8.150 -0.000 0.000 0.442 53 L N -1.508 119.329 121.223 -0.643 0.000 2.043 53 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 53 L C 2.360 179.065 176.870 -0.276 0.000 1.075 53 L CA 2.115 56.642 54.840 -0.523 0.000 0.752 53 L CB -1.709 40.102 42.059 -0.414 0.000 0.891 53 L HN 0.630 8.860 8.230 -0.000 0.000 0.432 54 Y N 0.083 120.234 120.300 -0.248 0.000 2.128 54 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 54 Y C 2.582 178.391 175.900 -0.152 0.000 1.154 54 Y CA 1.512 59.513 58.100 -0.165 0.000 1.149 54 Y CB 0.010 38.396 38.460 -0.124 0.000 0.976 54 Y HN 0.040 8.320 8.280 -0.000 0.000 0.505 55 I N 0.365 120.925 120.570 -0.017 0.000 2.127 55 I HA -0.346 3.823 4.170 -0.001 0.000 0.241 55 I C 2.451 178.486 176.117 -0.137 0.000 1.075 55 I CA 1.807 63.081 61.300 -0.043 0.000 1.334 55 I CB -1.418 36.602 38.000 0.033 0.000 1.040 55 I HN 0.328 8.538 8.210 -0.000 0.000 0.405 56 I N 0.407 120.779 120.570 -0.330 0.000 2.208 56 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 56 I C 2.860 178.795 176.117 -0.304 0.000 1.097 56 I CA 1.469 62.402 61.300 -0.613 0.000 1.363 56 I CB -0.487 36.913 38.000 -0.999 0.000 1.051 56 I HN 0.216 8.426 8.210 -0.000 0.000 0.413 57 R N 1.184 121.501 120.500 -0.304 0.000 2.083 57 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 57 R C 2.305 178.476 176.300 -0.215 0.000 1.137 57 R CA 1.479 57.428 56.100 -0.251 0.000 0.951 57 R CB -0.009 30.113 30.300 -0.296 0.000 0.851 57 R HN 0.094 8.364 8.270 -0.000 0.000 0.434 58 K N 0.137 120.364 120.400 -0.288 0.000 2.097 58 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 58 K C 2.158 178.722 176.600 -0.061 0.000 1.050 58 K CA 1.199 57.355 56.287 -0.219 0.000 0.938 58 K CB -0.566 31.755 32.500 -0.300 0.000 0.718 58 K HN 0.320 8.570 8.250 -0.000 0.000 0.442 59 C N 0.827 120.141 119.300 0.024 0.000 2.429 59 C HA -0.024 4.436 4.460 -0.001 0.000 0.277 59 C C 2.690 177.759 174.990 0.132 0.000 1.262 59 C CA 0.470 59.569 59.018 0.135 0.000 1.733 59 C CB -0.862 27.073 27.740 0.326 0.000 2.010 59 C HN 0.363 8.593 8.230 -0.000 0.000 0.483 60 L N 0.783 122.073 121.223 0.112 0.000 2.395 60 L HA -0.012 4.328 4.340 -0.001 0.000 0.218 60 L C 1.836 178.688 176.870 -0.031 0.000 1.130 60 L CA 1.077 55.932 54.840 0.026 0.000 0.826 60 L CB -0.435 41.622 42.059 -0.004 0.000 0.941 60 L HN 0.500 8.730 8.230 -0.000 0.000 0.451 61 N N -0.935 117.753 118.700 -0.020 0.000 2.239 61 N HA 0.187 4.927 4.740 -0.001 0.000 0.208 61 N C 0.476 175.994 175.510 0.013 0.000 1.200 61 N CA -0.100 52.935 53.050 -0.025 0.000 0.895 61 N CB 0.966 39.416 38.487 -0.061 0.000 1.085 61 N HN 0.153 8.533 8.380 -0.000 0.000 0.500 62 L N 2.441 123.677 121.223 0.021 0.000 2.601 62 L HA 0.005 4.345 4.340 -0.001 0.000 0.277 62 L C 0.405 177.348 176.870 0.121 0.000 1.219 62 L CA 0.411 55.276 54.840 0.041 0.000 0.915 62 L CB 0.255 42.325 42.059 0.017 0.000 1.160 62 L HN -0.159 8.071 8.230 -0.000 0.000 0.494 63 R N 5.388 125.972 120.500 0.140 0.000 2.296 63 R HA 0.228 4.568 4.340 -0.001 0.000 0.327 63 R C 0.354 176.848 176.300 0.324 0.000 1.137 63 R CA -0.082 56.153 56.100 0.225 0.000 1.020 63 R CB 0.340 30.754 30.300 0.190 0.000 1.110 63 R HN 0.626 8.896 8.270 -0.000 0.000 0.499 64 L N 1.101 122.480 121.223 0.260 0.000 2.766 64 L HA 0.310 4.650 4.340 -0.001 0.000 0.242 64 L C 0.102 176.810 176.870 -0.269 0.000 1.136 64 L CA -0.210 54.685 54.840 0.091 0.000 0.933 64 L CB 0.286 42.171 42.059 -0.289 0.000 1.241 64 L HN 0.451 8.681 8.230 -0.000 0.000 0.522 65 W N 0.795 122.120 121.300 0.042 0.000 2.627 65 W HA 0.349 5.009 4.660 0.000 0.000 0.339 65 W C -0.192 176.246 176.519 -0.134 0.000 1.058 65 W CA -0.756 56.558 57.345 -0.052 0.000 1.223 65 W CB 1.398 30.880 29.460 0.035 0.000 1.389 65 W HN -0.089 8.091 8.180 -0.000 0.000 0.541 66 N N 2.007 120.718 118.700 0.018 0.000 2.513 66 N HA 0.058 4.798 4.740 -0.001 0.000 0.274 66 N C -0.350 175.176 175.510 0.026 0.000 1.189 66 N CA 0.048 53.062 53.050 -0.060 0.000 0.975 66 N CB 0.695 39.105 38.487 -0.127 0.000 1.157 66 N HN 0.295 8.675 8.380 -0.000 0.000 0.465 67 N N 0.788 119.489 118.700 0.002 0.000 2.682 67 N HA 0.183 4.923 4.740 -0.001 0.000 0.252 67 N C -0.000 175.507 175.510 -0.005 0.000 1.081 67 N CA 0.641 53.694 53.050 0.005 0.000 0.844 67 N CB 0.091 38.582 38.487 0.007 0.000 1.167 67 N HN 0.615 8.995 8.380 -0.000 0.000 0.523 68 D N 1.238 121.635 120.400 -0.006 0.000 3.877 68 D HA -0.400 4.239 4.640 -0.001 0.000 0.210 68 D C 0.761 177.055 176.300 -0.011 0.000 1.449 68 D CA 2.401 56.397 54.000 -0.008 0.000 2.322 68 D CB -1.837 38.959 40.800 -0.007 0.000 1.269 68 D HN 0.680 9.050 8.370 -0.000 0.000 0.404 69 N N -1.402 117.292 118.700 -0.010 0.000 2.028 69 N HA 0.559 5.298 4.740 -0.001 0.000 0.230 69 N C 0.986 176.490 175.510 -0.009 0.000 1.354 69 N CA 1.655 54.700 53.050 -0.009 0.000 0.855 69 N CB 0.535 39.020 38.487 -0.003 0.000 1.111 69 N HN 1.683 10.063 8.380 -0.000 0.000 0.480 70 K N 1.299 121.695 120.400 -0.008 0.000 2.235 70 K HA 0.666 4.986 4.320 -0.001 0.000 0.266 70 K C 0.479 177.064 176.600 -0.026 0.000 0.980 70 K CA 0.023 56.311 56.287 0.002 0.000 0.849 70 K CB 0.037 32.549 32.500 0.021 0.000 1.098 70 K HN 0.729 8.979 8.250 -0.000 0.000 0.445 71 T N -1.835 112.694 114.554 -0.042 0.000 2.868 71 T HA 0.380 4.729 4.350 -0.001 0.000 0.292 71 T C 0.059 174.724 174.700 -0.059 0.000 1.028 71 T CA -0.013 61.973 62.100 -0.191 0.000 1.059 71 T CB -0.235 68.510 68.868 -0.206 0.000 0.991 71 T HN 0.980 9.220 8.240 -0.000 0.000 0.531 72 W N 0.683 121.998 121.300 0.025 0.000 6.905 72 W HA -0.152 4.508 4.660 -0.000 0.000 0.419 72 W C 0.460 177.001 176.519 0.037 0.000 1.653 72 W CA 0.759 58.116 57.345 0.019 0.000 1.131 72 W CB -1.731 27.729 29.460 -0.001 0.000 2.876 72 W HN 0.979 9.159 8.180 -0.000 0.000 1.563 73 D N -0.319 120.187 120.400 0.175 0.000 2.626 73 D HA 0.167 4.807 4.640 -0.001 0.000 0.274 73 D C 1.214 177.589 176.300 0.124 0.000 1.045 73 D CA 1.475 55.551 54.000 0.126 0.000 0.925 73 D CB 0.341 41.183 40.800 0.070 0.000 1.260 73 D HN 0.061 8.431 8.370 -0.000 0.000 0.490 74 K N 0.270 120.768 120.400 0.163 0.000 2.207 74 K HA 0.650 4.970 4.320 -0.001 0.000 0.255 74 K C -0.228 176.538 176.600 0.276 0.000 0.941 74 K CA -0.718 55.656 56.287 0.145 0.000 0.825 74 K CB 0.667 33.207 32.500 0.067 0.000 1.119 74 K HN 0.402 8.652 8.250 -0.000 0.000 0.430 75 N N -0.395 118.409 118.700 0.174 0.000 2.502 75 N HA 0.263 5.002 4.740 -0.001 0.000 0.280 75 N C 0.791 176.383 175.510 0.136 0.000 1.223 75 N CA -0.231 52.967 53.050 0.247 0.000 0.966 75 N CB 1.240 39.794 38.487 0.112 0.000 1.203 75 N HN 0.262 8.642 8.380 -0.000 0.000 0.565 76 V N -0.000 120.055 119.914 0.235 0.000 2.469 76 V HA -0.224 3.895 4.120 -0.001 0.000 0.251 76 V C 1.787 177.771 176.094 -0.184 0.000 1.064 76 V CA 1.889 64.208 62.300 0.032 0.000 1.066 76 V CB -0.723 31.247 31.823 0.244 0.000 0.667 76 V HN 0.687 8.877 8.190 -0.000 0.000 0.461 77 K N -0.578 119.653 120.400 -0.283 0.000 2.031 77 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 77 K C 1.915 178.390 176.600 -0.208 0.000 1.049 77 K CA 1.526 57.573 56.287 -0.400 0.000 0.939 77 K CB -0.424 31.762 32.500 -0.524 0.000 0.717 77 K HN 0.438 8.688 8.250 -0.000 0.000 0.438 78 D N 1.282 121.569 120.400 -0.187 0.000 2.170 78 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 78 D C 1.636 177.776 176.300 -0.267 0.000 1.004 78 D CA 1.347 55.245 54.000 -0.171 0.000 0.860 78 D CB -0.130 40.595 40.800 -0.124 0.000 0.931 78 D HN 0.182 8.552 8.370 -0.000 0.000 0.448 79 L N -0.254 120.689 121.223 -0.466 0.000 2.592 79 L HA 0.097 4.437 4.340 -0.001 0.000 0.227 79 L C 0.322 176.766 176.870 -0.709 0.000 1.127 79 L CA -0.162 54.199 54.840 -0.798 0.000 0.884 79 L CB -0.185 40.931 42.059 -1.571 0.000 1.065 79 L HN -0.091 8.139 8.230 -0.000 0.000 0.457 80 N N -0.664 117.846 118.700 -0.316 0.000 2.735 80 N HA -0.236 4.503 4.740 -0.001 0.000 0.248 80 N C -0.459 175.087 175.510 0.060 0.000 1.083 80 N CA 0.647 53.668 53.050 -0.047 0.000 0.703 80 N CB -1.010 37.443 38.487 -0.057 0.000 1.005 80 N HN 0.180 8.560 8.380 -0.000 0.000 0.550 81 Y N 0.563 120.829 120.300 -0.057 0.000 2.340 81 Y HA 0.418 4.968 4.550 -0.001 0.000 0.327 81 Y C 1.451 177.393 175.900 0.070 0.000 1.321 81 Y CA -0.722 57.324 58.100 -0.091 0.000 1.433 81 Y CB 0.529 38.792 38.460 -0.327 0.000 1.373 81 Y HN 0.066 8.346 8.280 -0.000 0.000 0.538 82 E N 0.133 120.456 120.200 0.205 0.000 2.243 82 E HA 0.661 5.010 4.350 -0.001 0.000 0.260 82 E C -1.602 175.063 176.600 0.109 0.000 0.985 82 E CA -0.877 55.597 56.400 0.123 0.000 0.858 82 E CB 1.552 31.265 29.700 0.022 0.000 1.210 82 E HN 0.224 8.584 8.360 -0.000 0.000 0.411 83 L N 1.475 122.714 121.223 0.027 0.000 2.409 83 L HA 0.328 4.668 4.340 -0.001 0.000 0.272 83 L C -1.403 175.389 176.870 -0.130 0.000 0.980 83 L CA -0.604 54.197 54.840 -0.065 0.000 0.826 83 L CB 1.527 43.480 42.059 -0.177 0.000 1.268 83 L HN 0.322 8.552 8.230 -0.000 0.000 0.407 84 L N 5.199 126.341 121.223 -0.135 0.000 2.264 84 L HA 0.569 4.909 4.340 -0.001 0.000 0.287 84 L C -0.830 175.921 176.870 -0.198 0.000 1.039 84 L CA -0.140 54.614 54.840 -0.144 0.000 0.829 84 L CB 0.507 42.489 42.059 -0.128 0.000 1.211 84 L HN 0.308 8.538 8.230 -0.000 0.000 0.427 85 I N 6.755 127.225 120.570 -0.166 0.000 2.304 85 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 85 I C -0.243 175.903 176.117 0.048 0.000 1.018 85 I CA -0.459 60.768 61.300 -0.123 0.000 1.260 85 I CB 1.242 39.139 38.000 -0.171 0.000 1.390 85 I HN 0.237 8.447 8.210 -0.000 0.000 0.475 86 V N 5.475 125.386 119.914 -0.005 0.000 2.487 86 V HA 0.341 4.460 4.120 -0.001 0.000 0.298 86 V C 0.322 176.486 176.094 0.117 0.000 1.028 86 V CA -0.813 61.505 62.300 0.029 0.000 0.860 86 V CB 1.956 33.674 31.823 -0.174 0.000 0.991 86 V HN 0.852 9.042 8.190 -0.000 0.000 0.427 87 S N 3.684 119.411 115.700 0.046 0.000 2.531 87 S HA 0.499 4.968 4.470 -0.001 0.000 0.279 87 S C -0.258 174.293 174.600 -0.082 0.000 1.305 87 S CA -0.435 57.723 58.200 -0.069 0.000 1.058 87 S CB 1.213 64.066 63.200 -0.578 0.000 0.899 87 S HN 0.743 9.053 8.310 -0.000 0.000 0.493 88 Q N 1.700 121.506 119.800 0.011 0.000 3.761 88 Q HA 0.316 4.655 4.340 -0.001 0.000 0.206 88 Q C -0.145 175.825 176.000 -0.050 0.000 0.900 88 Q CA -0.593 55.175 55.803 -0.057 0.000 0.737 88 Q CB -0.127 28.650 28.738 0.066 0.000 1.454 88 Q HN 0.767 9.037 8.270 -0.000 0.000 0.448 89 F N -0.413 119.549 119.950 0.021 0.000 2.365 89 F HA 0.031 4.557 4.527 -0.001 0.000 0.300 89 F C 1.655 177.526 175.800 0.118 0.000 1.090 89 F CA 1.254 59.331 58.000 0.129 0.000 1.408 89 F CB -0.929 38.123 39.000 0.087 0.000 1.060 89 F HN 0.349 8.649 8.300 -0.000 0.000 0.534 90 T N -1.008 113.206 114.554 -0.567 0.000 2.946 90 T HA -0.163 4.187 4.350 -0.001 0.000 0.271 90 T C 1.756 176.386 174.700 -0.116 0.000 1.104 90 T CA 1.388 63.291 62.100 -0.328 0.000 1.114 90 T CB -1.036 67.562 68.868 -0.451 0.000 0.867 90 T HN 0.538 8.778 8.240 -0.000 0.000 0.513 91 L N -0.955 120.180 121.223 -0.148 0.000 2.362 91 L HA 0.216 4.556 4.340 -0.001 0.000 0.219 91 L C 0.628 177.320 176.870 -0.297 0.000 1.134 91 L CA 0.414 55.116 54.840 -0.230 0.000 0.807 91 L CB -0.290 41.583 42.059 -0.311 0.000 0.927 91 L HN 0.237 8.467 8.230 -0.000 0.000 0.447 106 A N 2.167 124.747 122.820 -0.400 0.000 2.492 106 A HA 0.498 4.817 4.320 -0.001 0.000 0.254 106 A C 0.771 178.187 177.584 -0.279 0.000 1.091 106 A CA 0.746 52.591 52.037 -0.320 0.000 0.768 106 A CB 0.021 19.068 19.000 0.079 0.000 1.028 106 A HN 0.214 8.364 8.150 -0.000 0.000 0.498 107 K N 2.038 122.274 120.400 -0.273 0.000 2.524 107 K HA 0.449 4.768 4.320 -0.001 0.000 0.279 107 K C 0.519 177.079 176.600 -0.068 0.000 0.993 107 K CA 0.641 56.833 56.287 -0.159 0.000 1.030 107 K CB -0.975 31.454 32.500 -0.119 0.000 0.891 107 K HN 1.682 9.932 8.250 -0.000 0.000 0.488 108 E N 3.475 123.638 120.200 -0.061 0.000 2.467 108 E HA 0.164 4.513 4.350 -0.001 0.000 0.264 108 E C -1.359 175.255 176.600 0.024 0.000 1.020 108 E CA -0.543 55.834 56.400 -0.038 0.000 0.945 108 E CB -0.578 29.101 29.700 -0.035 0.000 0.942 108 E HN 0.616 8.976 8.360 -0.000 0.000 0.449 109 P HA -0.212 4.208 4.420 -0.000 0.000 0.217 109 P C 1.528 178.886 177.300 0.096 0.000 1.148 109 P CA 2.197 65.380 63.100 0.139 0.000 0.828 109 P CB 0.093 31.848 31.700 0.091 0.000 0.783 110 N N -0.503 118.216 118.700 0.033 0.000 2.148 110 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 110 N C 2.044 177.555 175.510 0.003 0.000 1.031 110 N CA 1.812 54.859 53.050 -0.005 0.000 0.848 110 N CB -1.601 36.885 38.487 -0.001 0.000 1.005 110 N HN 0.301 8.681 8.380 -0.000 0.000 0.427 111 E N 0.440 120.663 120.200 0.038 0.000 2.077 111 E HA 0.203 4.553 4.350 -0.001 0.000 0.193 111 E C 2.521 179.206 176.600 0.142 0.000 0.989 111 E CA 1.665 58.114 56.400 0.081 0.000 0.800 111 E CB -1.174 28.572 29.700 0.077 0.000 0.746 111 E HN 0.960 9.320 8.360 -0.000 0.000 0.452 112 A N 0.401 123.306 122.820 0.141 0.000 1.892 112 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 112 A C 2.479 180.200 177.584 0.228 0.000 1.188 112 A CA 1.960 54.150 52.037 0.254 0.000 0.631 112 A CB -0.554 18.654 19.000 0.347 0.000 0.822 112 A HN 0.682 8.832 8.150 -0.000 0.000 0.447 113 L N -0.017 121.100 121.223 -0.177 0.000 2.017 113 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 113 L C 2.226 179.039 176.870 -0.095 0.000 1.073 113 L CA 1.867 56.318 54.840 -0.649 0.000 0.745 113 L CB -0.539 41.001 42.059 -0.865 0.000 0.894 113 L HN 0.446 8.676 8.230 -0.000 0.000 0.432 114 I N -1.405 119.167 120.570 0.003 0.000 2.163 114 I HA -0.333 3.837 4.170 -0.001 0.000 0.243 114 I C 2.348 178.564 176.117 0.164 0.000 1.085 114 I CA 1.757 63.096 61.300 0.065 0.000 1.347 114 I CB -0.500 37.530 38.000 0.049 0.000 1.044 114 I HN 0.240 8.450 8.210 -0.000 0.000 0.408 115 F N 0.609 120.639 119.950 0.133 0.000 2.065 115 F HA -0.358 4.169 4.527 0.000 0.000 0.298 115 F C 2.619 178.609 175.800 0.316 0.000 1.112 115 F CA 2.043 60.183 58.000 0.233 0.000 1.212 115 F CB -0.531 38.624 39.000 0.258 0.000 0.975 115 F HN 0.052 8.352 8.300 -0.000 0.000 0.476 116 Y N 1.290 121.860 120.300 0.450 0.000 2.097 116 Y HA -0.332 4.218 4.550 -0.001 0.000 0.282 116 Y C 2.376 178.432 175.900 0.260 0.000 1.152 116 Y CA 2.222 60.559 58.100 0.396 0.000 1.136 116 Y CB -0.831 37.902 38.460 0.455 0.000 0.975 116 Y HN 0.030 8.310 8.280 -0.000 0.000 0.498 117 N N 0.485 119.344 118.700 0.266 0.000 2.104 117 N HA -0.220 4.520 4.740 -0.001 0.000 0.190 117 N C 2.091 177.625 175.510 0.040 0.000 1.024 117 N CA 2.286 55.397 53.050 0.102 0.000 0.853 117 N CB -0.636 37.914 38.487 0.105 0.000 1.008 117 N HN 0.572 8.952 8.380 -0.000 0.000 0.424 118 K N 1.516 121.938 120.400 0.036 0.000 2.097 118 K HA -0.018 4.302 4.320 -0.001 0.000 0.206 118 K C 2.153 178.875 176.600 0.203 0.000 1.049 118 K CA 1.106 57.384 56.287 -0.015 0.000 0.933 118 K CB -1.003 31.332 32.500 -0.275 0.000 0.717 118 K HN 0.208 8.458 8.250 -0.000 0.000 0.442 119 I N 0.520 121.222 120.570 0.219 0.000 2.179 119 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 119 I C 2.282 178.474 176.117 0.124 0.000 1.088 119 I CA 1.029 62.422 61.300 0.155 0.000 1.357 119 I CB -0.239 37.847 38.000 0.143 0.000 1.051 119 I HN 0.226 8.436 8.210 -0.000 0.000 0.409 120 I N 0.545 121.143 120.570 0.047 0.000 2.286 120 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 120 I C 2.163 178.355 176.117 0.127 0.000 1.115 120 I CA 1.598 62.946 61.300 0.079 0.000 1.392 120 I CB -1.373 36.568 38.000 -0.098 0.000 1.065 120 I HN 0.272 8.482 8.210 -0.000 0.000 0.418 121 D N 0.667 121.119 120.400 0.087 0.000 2.104 121 D HA -0.225 4.415 4.640 -0.001 0.000 0.194 121 D C 2.092 178.457 176.300 0.108 0.000 0.994 121 D CA 1.267 55.315 54.000 0.080 0.000 0.830 121 D CB -0.087 40.739 40.800 0.043 0.000 0.959 121 D HN 0.271 8.641 8.370 -0.000 0.000 0.452 122 E N -0.052 120.228 120.200 0.133 0.000 2.077 122 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 122 E C 1.928 178.546 176.600 0.030 0.000 0.989 122 E CA 0.704 57.157 56.400 0.089 0.000 0.800 122 E CB -0.419 29.332 29.700 0.085 0.000 0.746 122 E HN 0.161 8.521 8.360 -0.000 0.000 0.452 123 F N 1.070 121.044 119.950 0.040 0.000 2.095 123 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 123 F C 2.135 177.983 175.800 0.080 0.000 1.104 123 F CA 1.629 59.657 58.000 0.048 0.000 1.232 123 F CB -0.272 38.745 39.000 0.028 0.000 0.987 123 F HN 0.025 8.325 8.300 -0.000 0.000 0.475 124 K N -0.005 120.544 120.400 0.248 0.000 2.097 124 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 124 K C 2.416 179.086 176.600 0.116 0.000 1.050 124 K CA 1.600 57.971 56.287 0.139 0.000 0.938 124 K CB -0.416 32.130 32.500 0.077 0.000 0.718 124 K HN 0.260 8.510 8.250 -0.000 0.000 0.442 125 K N 1.556 122.019 120.400 0.105 0.000 2.057 125 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 125 K C 1.846 178.501 176.600 0.091 0.000 1.050 125 K CA 1.472 57.807 56.287 0.080 0.000 0.935 125 K CB -0.677 31.862 32.500 0.065 0.000 0.715 125 K HN 0.299 8.549 8.250 -0.000 0.000 0.439 126 Q N -2.370 117.493 119.800 0.106 0.000 2.432 126 Q HA 0.072 4.412 4.340 -0.001 0.000 0.205 126 Q C 1.045 177.157 176.000 0.185 0.000 0.945 126 Q CA 0.610 56.470 55.803 0.096 0.000 0.924 126 Q CB 0.137 28.892 28.738 0.027 0.000 1.016 126 Q HN 0.717 8.987 8.270 -0.000 0.000 0.503 127 Y N -0.250 120.089 120.300 0.064 0.000 2.888 127 Y HA 0.351 4.901 4.550 -0.001 0.000 0.125 127 Y C -0.620 175.304 175.900 0.040 0.000 0.880 127 Y CA -0.297 57.839 58.100 0.060 0.000 1.860 127 Y CB 0.686 39.204 38.460 0.096 0.000 1.224 127 Y HN -0.102 8.178 8.280 -0.000 0.000 0.288 128 N N 0.300 118.957 118.700 -0.071 0.000 2.521 128 N HA 0.159 4.899 4.740 -0.001 0.000 0.269 128 N C -0.265 175.127 175.510 -0.196 0.000 1.079 128 N CA 0.792 53.700 53.050 -0.235 0.000 0.980 128 N CB 1.264 39.441 38.487 -0.517 0.000 1.667 128 N HN 0.555 8.935 8.380 -0.000 0.000 0.498 129 D N 1.308 121.649 120.400 -0.097 0.000 2.149 129 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 129 D C 1.243 177.489 176.300 -0.089 0.000 0.990 129 D CA 2.331 56.294 54.000 -0.062 0.000 0.839 129 D CB -0.872 39.908 40.800 -0.033 0.000 0.948 129 D HN 0.770 9.140 8.370 -0.000 0.000 0.460 130 D N -0.469 119.858 120.400 -0.122 0.000 2.347 130 D HA -0.010 4.630 4.640 -0.001 0.000 0.215 130 D C 1.961 178.172 176.300 -0.149 0.000 0.976 130 D CA 0.852 54.784 54.000 -0.113 0.000 0.884 130 D CB -0.297 40.444 40.800 -0.098 0.000 0.915 130 D HN 0.253 8.623 8.370 -0.000 0.000 0.526 131 K N -0.275 119.976 120.400 -0.249 0.000 2.367 131 K HA 0.187 4.507 4.320 -0.001 0.000 0.194 131 K C 0.055 176.565 176.600 -0.149 0.000 1.027 131 K CA 0.001 56.122 56.287 -0.277 0.000 1.075 131 K CB 1.053 33.130 32.500 -0.705 0.000 0.845 131 K HN 0.355 8.605 8.250 -0.000 0.000 0.529 132 I N 2.216 122.716 120.570 -0.116 0.000 2.359 132 I HA 0.220 4.390 4.170 -0.001 0.000 0.284 132 I C -0.056 176.017 176.117 -0.073 0.000 1.018 132 I CA -0.986 60.260 61.300 -0.091 0.000 1.173 132 I CB 0.954 38.923 38.000 -0.052 0.000 1.326 132 I HN -0.303 7.907 8.210 -0.000 0.000 0.462 133 K N 6.428 126.782 120.400 -0.077 0.000 2.095 133 K HA 0.723 5.043 4.320 -0.001 0.000 0.252 133 K C -0.123 176.455 176.600 -0.036 0.000 0.977 133 K CA -0.434 55.826 56.287 -0.045 0.000 0.900 133 K CB 1.884 34.359 32.500 -0.042 0.000 1.060 133 K HN 0.659 8.909 8.250 -0.000 0.000 0.449 134 I N -2.924 117.658 120.570 0.020 0.000 3.264 134 I HA 0.786 4.955 4.170 -0.001 0.000 0.315 134 I C 0.026 176.203 176.117 0.100 0.000 1.154 134 I CA -1.181 60.175 61.300 0.092 0.000 0.962 134 I CB 2.114 40.225 38.000 0.184 0.000 1.265 134 I HN 0.521 8.731 8.210 -0.000 0.000 0.463 135 G N 0.525 109.415 108.800 0.149 0.000 2.552 135 G HA2 0.597 4.556 3.960 -0.001 0.000 0.318 135 G HA3 0.597 4.556 3.960 -0.001 0.000 0.318 135 G C -0.723 174.247 174.900 0.118 0.000 1.240 135 G CA -0.479 44.672 45.100 0.085 0.000 1.002 135 G HN 0.955 9.245 8.290 -0.000 0.000 0.493 136 K N 0.041 120.485 120.400 0.074 0.000 2.250 136 K HA 0.445 4.765 4.320 -0.001 0.000 0.285 136 K C -0.134 176.522 176.600 0.093 0.000 1.097 136 K CA -0.823 55.524 56.287 0.100 0.000 0.913 136 K CB -0.242 32.308 32.500 0.084 0.000 1.179 136 K HN 0.522 8.772 8.250 -0.000 0.000 0.462 137 F N 1.999 121.916 119.950 -0.055 0.000 2.623 137 F HA 0.278 4.805 4.527 -0.000 0.000 0.383 137 F C 1.594 177.372 175.800 -0.037 0.000 1.077 137 F CA 1.779 59.691 58.000 -0.148 0.000 1.268 137 F CB 0.458 39.312 39.000 -0.244 0.000 1.053 137 F HN 0.935 9.235 8.300 -0.000 0.000 0.571 138 G N 3.049 111.695 108.800 -0.256 0.000 2.212 138 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.266 138 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.266 138 G C -0.139 174.805 174.900 0.072 0.000 0.978 138 G CA 0.389 45.486 45.100 -0.006 0.000 0.632 138 G HN 0.721 9.011 8.290 -0.000 0.000 0.537 139 N N -0.831 117.905 118.700 0.060 0.000 2.492 139 N HA 0.529 5.269 4.740 -0.001 0.000 0.289 139 N C -0.225 175.334 175.510 0.083 0.000 1.133 139 N CA -0.673 52.435 53.050 0.096 0.000 0.961 139 N CB 0.634 39.182 38.487 0.103 0.000 1.186 139 N HN 0.297 8.677 8.380 -0.000 0.000 0.493 140 Y N 1.302 121.620 120.300 0.030 0.000 2.620 140 Y HA 0.198 4.747 4.550 -0.001 0.000 0.330 140 Y C -0.478 175.433 175.900 0.020 0.000 1.186 140 Y CA 0.354 58.466 58.100 0.020 0.000 1.467 140 Y CB 0.234 38.706 38.460 0.022 0.000 1.262 140 Y HN 0.362 8.642 8.280 -0.000 0.000 0.550 141 M N 6.102 125.225 119.600 -0.794 0.000 2.518 141 M HA 0.248 4.728 4.480 -0.001 0.000 0.300 141 M C -1.125 174.806 176.300 -0.615 0.000 1.175 141 M CA -0.784 54.239 55.300 -0.462 0.000 0.890 141 M CB 1.987 34.453 32.600 -0.223 0.000 1.710 141 M HN 0.620 8.910 8.290 -0.000 0.000 0.453 142 N N 3.386 121.959 118.700 -0.212 0.000 2.446 142 N HA 0.530 5.270 4.740 -0.001 0.000 0.265 142 N C -1.893 173.592 175.510 -0.042 0.000 0.975 142 N CA -0.178 52.821 53.050 -0.085 0.000 0.928 142 N CB 1.006 39.537 38.487 0.072 0.000 1.160 142 N HN 0.645 9.025 8.380 -0.000 0.000 0.495 143 I N 2.165 122.716 120.570 -0.032 0.000 2.411 143 I HA 0.220 4.390 4.170 -0.001 0.000 0.284 143 I C -0.664 175.464 176.117 0.020 0.000 1.012 143 I CA -0.887 60.413 61.300 -0.001 0.000 1.119 143 I CB 1.538 39.549 38.000 0.018 0.000 1.261 143 I HN 0.164 8.374 8.210 -0.000 0.000 0.448 144 D N 6.606 127.015 120.400 0.016 0.000 2.316 144 D HA 0.293 4.932 4.640 -0.001 0.000 0.245 144 D C -0.303 176.009 176.300 0.021 0.000 1.171 144 D CA 0.073 54.084 54.000 0.019 0.000 0.856 144 D CB 2.128 42.937 40.800 0.015 0.000 1.090 144 D HN 0.084 8.454 8.370 -0.000 0.000 0.476 145 V N 2.605 122.538 119.914 0.031 0.000 2.448 145 V HA 0.257 4.377 4.120 -0.001 0.000 0.295 145 V C 0.462 176.572 176.094 0.027 0.000 1.025 145 V CA -0.689 61.632 62.300 0.036 0.000 0.859 145 V CB 2.032 33.898 31.823 0.072 0.000 0.988 145 V HN 0.425 8.615 8.190 -0.000 0.000 0.431 146 T N 4.828 119.393 114.554 0.018 0.000 2.997 146 T HA 0.224 4.574 4.350 -0.001 0.000 0.311 146 T C 0.312 175.023 174.700 0.019 0.000 1.079 146 T CA -0.264 61.844 62.100 0.014 0.000 0.982 146 T CB -0.584 68.287 68.868 0.006 0.000 1.032 146 T HN 0.562 8.802 8.240 -0.000 0.000 0.581 147 N N 3.310 122.023 118.700 0.023 0.000 2.483 147 N HA 0.021 4.761 4.740 -0.001 0.000 0.264 147 N C -0.442 175.077 175.510 0.014 0.000 1.197 147 N CA 0.044 53.108 53.050 0.023 0.000 0.927 147 N CB 0.906 39.407 38.487 0.023 0.000 1.065 147 N HN 0.519 8.899 8.380 -0.000 0.000 0.461 148 D N 1.674 122.081 120.400 0.011 0.000 2.485 148 D HA 0.412 5.052 4.640 -0.001 0.000 0.229 148 D C 0.810 177.099 176.300 -0.019 0.000 1.101 148 D CA -0.238 53.766 54.000 0.007 0.000 0.906 148 D CB -0.090 40.733 40.800 0.038 0.000 1.019 148 D HN 0.765 9.136 8.370 -0.000 0.000 0.516 149 G N 4.046 112.838 108.800 -0.013 0.000 3.532 149 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.196 149 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.196 149 G C -1.839 173.061 174.900 -0.001 0.000 2.074 149 G CA -0.231 44.858 45.100 -0.018 0.000 1.323 149 G HN 0.556 8.846 8.290 -0.000 0.000 0.439 150 P HA 0.731 5.151 4.420 -0.000 0.000 0.282 150 P C -1.023 176.285 177.300 0.015 0.000 1.287 150 P CA -0.597 62.506 63.100 0.005 0.000 0.792 150 P CB 1.656 33.363 31.700 0.011 0.000 1.163 151 V N 0.081 119.999 119.914 0.008 0.000 2.462 151 V HA 0.306 4.425 4.120 -0.001 0.000 0.288 151 V C -0.610 175.499 176.094 0.025 0.000 1.020 151 V CA -0.383 61.939 62.300 0.037 0.000 0.857 151 V CB 1.489 33.324 31.823 0.021 0.000 1.013 151 V HN 0.619 8.809 8.190 -0.000 0.000 0.431 152 T N 6.258 120.832 114.554 0.034 0.000 2.770 152 T HA 0.651 5.001 4.350 -0.001 0.000 0.283 152 T C -0.403 174.318 174.700 0.035 0.000 0.988 152 T CA -0.361 61.762 62.100 0.038 0.000 0.957 152 T CB 1.287 70.173 68.868 0.031 0.000 0.930 152 T HN 0.262 8.502 8.240 -0.000 0.000 0.443 153 I N 3.132 123.730 120.570 0.046 0.000 2.530 153 I HA 0.462 4.631 4.170 -0.001 0.000 0.297 153 I C -0.758 175.425 176.117 0.111 0.000 1.011 153 I CA -1.167 60.158 61.300 0.042 0.000 1.107 153 I CB 1.841 39.839 38.000 -0.003 0.000 1.285 153 I HN 0.687 8.897 8.210 -0.000 0.000 0.436 154 Y N 6.035 126.324 120.300 -0.019 0.000 2.425 154 Y HA 0.695 5.245 4.550 0.000 0.000 0.344 154 Y C -1.121 174.779 175.900 0.000 0.000 0.969 154 Y CA -0.711 57.383 58.100 -0.010 0.000 1.052 154 Y CB 1.693 40.137 38.460 -0.026 0.000 1.215 154 Y HN 0.404 8.684 8.280 -0.000 0.000 0.451 155 I N 5.582 125.702 120.570 -0.749 0.000 2.534 155 I HA 0.249 4.419 4.170 -0.001 0.000 0.288 155 I C -1.598 174.084 176.117 -0.725 0.000 1.077 155 I CA -0.766 60.239 61.300 -0.491 0.000 1.051 155 I CB 2.001 39.903 38.000 -0.164 0.000 1.234 155 I HN 0.550 8.760 8.210 -0.000 0.000 0.425 156 D N 3.879 124.040 120.400 -0.398 0.000 2.440 156 D HA 0.186 4.825 4.640 -0.001 0.000 0.239 156 D C 1.114 177.305 176.300 -0.183 0.000 1.084 156 D CA -0.310 53.556 54.000 -0.224 0.000 0.843 156 D CB 1.817 42.635 40.800 0.030 0.000 1.097 156 D HN 0.680 9.050 8.370 -0.000 0.000 0.531 157 T N 0.793 115.186 114.554 -0.269 0.000 3.007 157 T HA -0.161 4.188 4.350 -0.001 0.000 0.270 157 T C 1.160 175.675 174.700 -0.309 0.000 1.107 157 T CA 0.916 62.794 62.100 -0.371 0.000 1.118 157 T CB -0.239 68.412 68.868 -0.363 0.000 0.889 157 T HN 0.399 8.639 8.240 -0.000 0.000 0.506 158 H N 1.318 120.325 119.070 -0.104 0.000 2.572 158 H HA 0.345 4.901 4.556 -0.001 0.000 0.278 158 H C -0.053 175.231 175.328 -0.073 0.000 1.050 158 H CA -0.230 55.757 56.048 -0.101 0.000 1.168 158 H CB -0.284 29.414 29.762 -0.107 0.000 1.316 158 H HN 0.508 8.788 8.280 -0.000 0.000 0.610 159 D N 0.000 120.394 120.400 -0.009 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 159 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 159 D CB 0.000 40.803 40.800 0.005 0.000 0.688 159 D HN 0.000 8.370 8.370 -0.000 0.000 0.683