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 1gm0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQEVMKNLSL NFGKALDEcK KEMTLTDAIN EDFYNFWKEG YEIKNRETGc DATA SEQUENCE AIMcLSTKLN MLDPEGNLHH GNAMEFAKKH GADETMAQQL IDIVHGcEKS DATA SEQUENCE TPANDDKcIW TLGVATcFKA EIHKLNWAPS MDVAVGEILA EV 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 S HA 0.000 4.477 4.470 0.012 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 Q N 1.587 121.397 119.800 0.016 0.000 2.359 2 Q HA 0.289 4.639 4.340 0.017 0.000 0.275 2 Q C -1.288 174.724 176.000 0.020 0.000 1.082 2 Q CA -0.014 55.800 55.803 0.018 0.000 0.849 2 Q CB 1.204 29.955 28.738 0.022 0.000 1.377 2 Q HN 0.110 8.390 8.270 0.017 0.000 0.452 3 E N 0.655 120.868 120.200 0.021 0.000 3.428 3 E HA 0.172 4.535 4.350 0.022 0.000 0.191 3 E C -1.070 175.545 176.600 0.025 0.000 0.980 3 E CA -0.101 56.312 56.400 0.021 0.000 1.305 3 E CB 0.701 30.411 29.700 0.017 0.000 1.105 3 E HN 0.310 8.682 8.360 0.020 0.000 0.455 4 V N 0.237 120.169 119.914 0.030 0.000 2.468 4 V HA 0.205 4.347 4.120 0.037 0.000 0.256 4 V C -0.748 175.373 176.094 0.045 0.000 0.998 4 V CA -0.067 62.255 62.300 0.036 0.000 1.114 4 V CB 0.255 32.099 31.823 0.034 0.000 1.378 4 V HN -0.262 7.880 8.190 0.030 0.066 0.573 5 M N 2.420 122.047 119.600 0.045 0.000 3.320 5 M HA 0.144 4.662 4.480 0.064 0.000 0.414 5 M C -0.482 175.845 176.300 0.046 0.000 1.553 5 M CA -0.172 55.159 55.300 0.051 0.000 0.742 5 M CB 0.066 32.694 32.600 0.046 0.000 1.434 5 M HN -0.292 8.021 8.290 0.039 0.000 0.505 6 K N 0.557 120.986 120.400 0.050 0.000 2.143 6 K HA -0.044 4.297 4.320 0.035 0.000 0.239 6 K C -0.691 175.941 176.600 0.052 0.000 1.048 6 K CA -0.233 56.082 56.287 0.047 0.000 0.867 6 K CB 0.506 33.035 32.500 0.048 0.000 1.088 6 K HN -0.491 7.792 8.250 0.055 0.000 0.510 7 N N 0.117 118.847 118.700 0.049 0.000 2.294 7 N HA -0.279 4.476 4.740 0.026 0.000 0.248 7 N C 0.355 175.931 175.510 0.111 0.000 1.242 7 N CA 1.157 54.242 53.050 0.057 0.000 0.848 7 N CB 0.327 38.852 38.487 0.064 0.000 1.084 7 N HN -0.101 8.305 8.380 0.043 0.000 0.457 8 L N 4.998 126.288 121.223 0.113 0.000 3.181 8 L HA -0.282 4.489 4.340 0.132 -0.352 0.603 8 L C -1.056 175.939 176.870 0.208 0.000 1.006 8 L CA 0.926 55.887 54.840 0.201 0.000 1.280 8 L CB -1.479 40.810 42.059 0.383 0.000 1.439 8 L HN 0.572 8.831 8.230 0.047 0.000 0.722 9 S N 2.429 118.226 115.700 0.162 0.000 2.387 9 S HA -0.107 4.449 4.470 0.143 0.000 0.226 9 S C 0.549 175.265 174.600 0.193 0.000 1.026 9 S CA 2.146 60.448 58.200 0.170 0.000 0.972 9 S CB 0.851 64.166 63.200 0.192 0.000 0.814 9 S HN 0.245 9.047 8.310 0.116 -0.422 0.477 10 L N 1.476 122.839 121.223 0.233 0.000 2.455 10 L HA -0.150 4.204 4.340 0.023 0.000 0.272 10 L C 0.065 176.943 176.870 0.013 0.000 1.174 10 L CA 0.198 55.071 54.840 0.055 0.000 0.869 10 L CB 0.050 42.036 42.059 -0.122 0.000 1.130 10 L HN -0.285 8.468 8.230 0.298 -0.344 0.474 11 N N 4.425 123.066 118.700 -0.099 0.000 3.193 11 N HA -0.063 4.737 4.740 0.099 0.000 0.312 11 N C 0.031 175.508 175.510 -0.055 0.000 1.261 11 N CA -0.983 52.057 53.050 -0.017 0.000 1.208 11 N CB -1.611 36.860 38.487 -0.026 0.000 1.471 11 N HN 0.160 8.355 8.380 -0.138 0.102 0.548 12 F N 1.635 121.667 119.950 0.138 0.000 2.269 12 F HA -0.362 4.143 4.527 -0.037 0.000 0.301 12 F C 1.731 177.583 175.800 0.087 0.000 1.082 12 F CA 3.824 61.866 58.000 0.069 0.000 1.360 12 F CB -0.281 38.774 39.000 0.092 0.000 1.041 12 F HN 0.428 8.833 8.300 0.307 0.080 0.512 13 G N -0.430 108.574 108.800 0.340 0.000 2.480 13 G HA2 -0.432 3.644 3.960 0.193 0.000 0.216 13 G HA3 -0.432 3.708 3.960 0.299 0.000 0.216 13 G C 1.476 176.443 174.900 0.112 0.000 1.200 13 G CA 2.120 47.362 45.100 0.236 0.000 0.782 13 G HN 0.153 8.654 8.290 0.381 0.018 0.554 14 K N 1.886 122.325 120.400 0.065 0.000 2.026 14 K HA -0.279 4.055 4.320 0.023 0.000 0.208 14 K C 2.261 178.859 176.600 -0.003 0.000 1.048 14 K CA 2.570 58.870 56.287 0.021 0.000 0.929 14 K CB -0.069 32.433 32.500 0.003 0.000 0.713 14 K HN -0.707 7.823 8.250 0.071 -0.237 0.439 15 A N -0.291 122.514 122.820 -0.024 0.000 1.865 15 A HA -0.366 3.917 4.320 -0.062 0.000 0.217 15 A C 1.989 179.543 177.584 -0.050 0.000 1.191 15 A CA 3.188 55.190 52.037 -0.059 0.000 0.623 15 A CB -0.644 18.285 19.000 -0.118 0.000 0.826 15 A HN -0.753 7.383 8.150 -0.023 0.000 0.444 16 L N -2.152 119.047 121.223 -0.041 0.000 2.042 16 L HA -0.472 3.793 4.340 -0.126 0.000 0.210 16 L C 1.880 178.733 176.870 -0.028 0.000 1.076 16 L CA 3.364 58.161 54.840 -0.073 0.000 0.749 16 L CB -0.345 41.673 42.059 -0.069 0.000 0.893 16 L HN 0.426 8.548 8.230 0.003 0.110 0.432 17 D N -3.771 116.630 120.400 0.001 0.000 2.263 17 D HA -0.233 4.411 4.640 0.006 0.000 0.208 17 D C 1.019 177.315 176.300 -0.007 0.000 0.971 17 D CA 2.942 56.945 54.000 0.004 0.000 0.867 17 D CB 0.145 40.954 40.800 0.014 0.000 0.929 17 D HN -0.121 8.196 8.370 0.018 0.065 0.492 18 E N -1.472 118.718 120.200 -0.017 0.000 2.042 18 E HA -0.074 4.268 4.350 -0.014 0.000 0.189 18 E C 1.831 178.417 176.600 -0.022 0.000 0.974 18 E CA 2.215 58.603 56.400 -0.020 0.000 0.806 18 E CB 0.609 30.294 29.700 -0.025 0.000 0.769 18 E HN -0.640 7.547 8.360 -0.021 0.160 0.451 19 c N -0.059 118.522 118.600 -0.033 0.000 2.413 19 c HA -0.199 4.498 4.570 -0.024 -0.140 0.277 19 c C 2.157 176.233 174.090 -0.024 0.000 1.265 19 c CA 3.873 60.183 56.329 -0.032 0.000 1.752 19 c CB -1.530 40.949 42.510 -0.052 0.000 1.998 19 c HN 0.201 8.406 8.230 -0.042 0.000 0.489 20 K N -0.738 119.648 120.400 -0.024 0.000 2.211 20 K HA -0.326 3.986 4.320 -0.013 0.000 0.204 20 K C 1.921 178.516 176.600 -0.008 0.000 1.047 20 K CA 3.153 59.431 56.287 -0.013 0.000 0.935 20 K CB -1.341 31.153 32.500 -0.009 0.000 0.728 20 K HN 0.659 8.882 8.250 -0.029 0.009 0.452 21 K N -1.948 118.448 120.400 -0.008 0.000 2.211 21 K HA -0.060 4.258 4.320 -0.003 0.000 0.201 21 K C 2.045 178.642 176.600 -0.004 0.000 1.052 21 K CA 2.290 58.574 56.287 -0.005 0.000 0.973 21 K CB 0.135 32.632 32.500 -0.005 0.000 0.766 21 K HN -0.047 8.046 8.250 -0.011 0.151 0.466 22 E N -0.343 119.853 120.200 -0.006 0.000 2.047 22 E HA -0.294 4.054 4.350 -0.003 0.000 0.191 22 E C 2.481 179.081 176.600 0.000 0.000 0.987 22 E CA 2.598 58.996 56.400 -0.004 0.000 0.799 22 E CB 0.092 29.788 29.700 -0.006 0.000 0.752 22 E HN -0.229 8.032 8.360 -0.010 0.093 0.449 23 M N -3.999 115.601 119.600 0.000 0.000 2.509 23 M HA 0.085 4.569 4.480 0.007 0.000 0.250 23 M C -0.387 175.914 176.300 0.003 0.000 1.132 23 M CA 0.391 55.694 55.300 0.004 0.000 1.080 23 M CB 0.961 33.565 32.600 0.006 0.000 1.408 23 M HN -0.185 8.103 8.290 -0.003 0.000 0.484 24 T N -1.268 113.286 114.554 0.000 0.000 3.429 24 T HA -0.407 4.094 4.350 -0.001 -0.151 0.417 24 T C -0.409 174.292 174.700 0.001 0.000 0.767 24 T CA 1.322 63.422 62.100 0.000 0.000 2.141 24 T CB -1.840 67.029 68.868 0.001 0.000 1.699 24 T HN -0.225 7.836 8.240 -0.001 0.178 0.685 25 L N 1.249 122.471 121.223 -0.001 0.000 2.600 25 L HA 0.210 4.550 4.340 0.000 0.000 0.221 25 L C 0.659 177.529 176.870 -0.000 0.000 1.197 25 L CA -0.711 54.129 54.840 -0.001 0.000 0.838 25 L CB 0.581 42.638 42.059 -0.004 0.000 1.474 25 L HN -0.161 8.068 8.230 -0.002 0.000 0.514 26 T N -3.831 110.723 114.554 -0.000 0.000 2.667 26 T HA -0.091 4.260 4.350 0.002 0.000 0.305 26 T C -0.675 174.026 174.700 0.003 0.000 1.022 26 T CA 0.057 62.158 62.100 0.001 0.000 0.995 26 T CB 0.639 69.507 68.868 0.001 0.000 1.026 26 T HN -0.246 7.993 8.240 -0.001 0.000 0.527 27 D N -1.035 119.368 120.400 0.005 0.000 2.423 27 D HA 0.022 4.667 4.640 0.008 0.000 0.208 27 D C 1.308 177.616 176.300 0.012 0.000 1.068 27 D CA 1.427 55.432 54.000 0.008 0.000 0.860 27 D CB -0.017 40.787 40.800 0.007 0.000 0.992 27 D HN 0.226 8.599 8.370 0.005 0.000 0.504 28 A N 2.139 124.966 122.820 0.010 0.000 1.958 28 A HA -0.296 4.031 4.320 0.012 0.000 0.221 28 A C 1.836 179.431 177.584 0.018 0.000 1.178 28 A CA 2.720 54.764 52.037 0.012 0.000 0.642 28 A CB -0.642 18.363 19.000 0.008 0.000 0.816 28 A HN 0.221 8.376 8.150 0.007 0.000 0.453 29 I N -4.979 115.602 120.570 0.019 0.000 2.227 29 I HA -0.523 3.667 4.170 0.033 0.000 0.250 29 I C 1.227 177.398 176.117 0.090 0.000 1.087 29 I CA 2.208 63.529 61.300 0.036 0.000 1.352 29 I CB -0.985 37.023 38.000 0.013 0.000 1.043 29 I HN -0.150 8.043 8.210 0.011 0.024 0.425 30 N N -2.117 116.636 118.700 0.088 0.000 2.459 30 N HA -0.222 4.657 4.740 0.232 0.000 0.181 30 N C 0.722 176.332 175.510 0.166 0.000 1.046 30 N CA 2.200 55.342 53.050 0.153 0.000 0.904 30 N CB 0.141 38.675 38.487 0.080 0.000 0.964 30 N HN -0.368 8.006 8.380 0.051 0.036 0.444 31 E N -2.159 118.091 120.200 0.083 0.000 2.110 31 E HA -0.070 4.276 4.350 -0.006 0.000 0.193 31 E C 1.286 177.904 176.600 0.029 0.000 0.950 31 E CA 2.164 58.583 56.400 0.032 0.000 0.840 31 E CB 0.990 30.672 29.700 -0.029 0.000 0.809 31 E HN -0.205 8.027 8.360 0.062 0.165 0.465 32 D N 0.654 121.047 120.400 -0.013 0.000 2.190 32 D HA -0.282 4.259 4.640 -0.165 0.000 0.200 32 D C 2.090 178.280 176.300 -0.183 0.000 0.992 32 D CA 3.910 57.848 54.000 -0.103 0.000 0.854 32 D CB 0.010 40.776 40.800 -0.057 0.000 0.936 32 D HN 0.167 8.433 8.370 0.009 0.110 0.462 33 F N 0.415 120.200 119.950 -0.276 0.000 2.075 33 F HA -0.385 3.909 4.527 -0.387 0.000 0.297 33 F C 1.049 176.313 175.800 -0.893 0.000 1.113 33 F CA 3.686 61.411 58.000 -0.458 0.000 1.218 33 F CB 0.209 38.943 39.000 -0.443 0.000 0.984 33 F HN -0.293 7.938 8.300 0.118 0.139 0.472 34 Y N -4.268 115.455 120.300 -0.961 0.000 2.200 34 Y HA -0.459 1.935 4.550 -3.593 0.000 0.290 34 Y C 2.587 177.647 175.900 -1.400 0.000 1.137 34 Y CA 3.186 60.238 58.100 -1.746 0.000 1.163 34 Y CB -0.585 37.402 38.460 -0.789 0.000 0.988 34 Y HN -0.526 7.733 8.280 -0.034 0.000 0.518 35 N N -0.795 117.520 118.700 -0.641 0.000 2.272 35 N HA -0.333 4.056 4.740 -0.586 0.000 0.185 35 N C 2.035 177.145 175.510 -0.667 0.000 1.014 35 N CA 2.408 55.059 53.050 -0.665 0.000 0.870 35 N CB -0.829 37.239 38.487 -0.698 0.000 0.975 35 N HN 0.381 8.410 8.380 -0.405 0.108 0.433 36 F N 2.792 122.265 119.950 -0.795 0.000 2.147 36 F HA -0.362 3.927 4.527 -0.396 0.000 0.301 36 F C 0.961 176.571 175.800 -0.318 0.000 1.084 36 F CA 2.307 59.979 58.000 -0.547 0.000 1.268 36 F CB -0.487 38.168 39.000 -0.574 0.000 1.009 36 F HN -0.315 7.515 8.300 -0.593 0.114 0.486 37 W N -5.341 115.755 121.300 -0.340 0.000 2.518 37 W HA -0.149 4.175 4.660 -0.560 0.000 0.273 37 W C 0.218 176.576 176.519 -0.269 0.000 1.247 37 W CA -0.347 56.758 57.345 -0.400 0.000 1.288 37 W CB -0.514 28.743 29.460 -0.337 0.000 1.107 37 W HN -0.565 6.972 8.180 -0.866 0.123 0.586 38 K N -0.718 119.644 120.400 -0.063 0.000 2.485 38 K HA -0.249 4.094 4.320 0.039 0.000 0.277 38 K C 0.460 177.101 176.600 0.067 0.000 0.990 38 K CA 0.861 57.152 56.287 0.006 0.000 0.994 38 K CB 0.321 32.804 32.500 -0.029 0.000 0.906 38 K HN -0.610 7.343 8.250 -0.224 0.163 0.488 39 E N 2.422 122.662 120.200 0.066 0.000 2.404 39 E HA -0.197 4.154 4.350 0.001 0.000 0.261 39 E C 1.530 178.187 176.600 0.095 0.000 1.074 39 E CA 1.292 57.717 56.400 0.042 0.000 0.917 39 E CB -0.203 29.504 29.700 0.011 0.000 0.965 39 E HN 0.168 8.559 8.360 0.052 0.000 0.433 40 G N 0.928 109.755 108.800 0.046 0.000 2.175 40 G HA2 -0.410 3.546 3.960 -0.006 0.000 0.265 40 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.265 40 G C -1.441 173.480 174.900 0.035 0.000 0.979 40 G CA 0.692 45.804 45.100 0.019 0.000 0.663 40 G HN 0.398 8.694 8.290 0.011 0.000 0.533 41 Y N 0.684 120.971 120.300 -0.022 0.000 2.331 41 Y HA 0.016 4.561 4.550 -0.008 0.000 0.338 41 Y C -1.256 174.651 175.900 0.013 0.000 0.976 41 Y CA -0.803 57.293 58.100 -0.007 0.000 1.137 41 Y CB 1.357 39.811 38.460 -0.010 0.000 1.172 41 Y HN -0.768 7.567 8.280 0.241 0.089 0.478 42 E N 7.295 127.640 120.200 0.242 0.000 2.028 42 E HA 0.238 4.686 4.350 0.163 0.000 0.266 42 E C -1.010 175.708 176.600 0.196 0.000 0.962 42 E CA -0.887 55.616 56.400 0.171 0.000 0.784 42 E CB -0.015 29.734 29.700 0.081 0.000 1.114 42 E HN 0.529 8.976 8.360 0.146 0.000 0.414 43 I N 5.572 126.262 120.570 0.200 0.000 2.318 43 I HA 0.068 4.284 4.170 0.077 0.000 0.285 43 I C -0.504 175.606 176.117 -0.012 0.000 1.127 43 I CA -0.658 60.691 61.300 0.081 0.000 1.243 43 I CB -0.999 37.010 38.000 0.015 0.000 1.498 43 I HN 0.355 8.720 8.210 0.258 0.000 0.535 44 K N 4.098 124.503 120.400 0.009 0.000 3.016 44 K HA 0.209 4.509 4.320 -0.034 0.000 0.226 44 K C -1.045 175.539 176.600 -0.028 0.000 1.245 44 K CA -0.665 55.616 56.287 -0.010 0.000 1.174 44 K CB -0.789 31.726 32.500 0.026 0.000 1.572 44 K HN 0.011 8.248 8.250 0.037 0.035 0.462 45 N N 0.982 119.643 118.700 -0.065 0.000 2.380 45 N HA 0.188 4.910 4.740 -0.029 0.000 0.290 45 N C -0.071 175.394 175.510 -0.074 0.000 1.236 45 N CA -2.106 50.913 53.050 -0.052 0.000 0.780 45 N CB 2.228 40.694 38.487 -0.035 0.000 1.438 45 N HN -0.775 7.473 8.380 -0.117 0.061 0.491 46 R N 0.994 121.469 120.500 -0.042 0.000 2.066 46 R HA -0.221 4.102 4.340 -0.028 0.000 0.232 46 R C 1.817 178.093 176.300 -0.040 0.000 1.131 46 R CA 3.286 59.368 56.100 -0.029 0.000 0.955 46 R CB 0.020 30.317 30.300 -0.005 0.000 0.851 46 R HN 0.516 8.770 8.270 -0.026 0.000 0.432 47 E N -2.219 117.958 120.200 -0.038 0.000 2.204 47 E HA -0.190 4.152 4.350 -0.014 0.000 0.195 47 E C 1.797 178.371 176.600 -0.042 0.000 0.990 47 E CA 3.503 59.886 56.400 -0.029 0.000 0.821 47 E CB -1.118 28.571 29.700 -0.019 0.000 0.750 47 E HN 0.412 8.753 8.360 -0.031 0.000 0.477 48 T N 1.454 115.947 114.554 -0.102 0.000 2.821 48 T HA -0.286 4.045 4.350 -0.031 0.000 0.267 48 T C 1.972 176.586 174.700 -0.144 0.000 1.046 48 T CA 5.402 67.409 62.100 -0.154 0.000 1.139 48 T CB -0.789 67.860 68.868 -0.365 0.000 0.871 48 T HN -0.281 7.886 8.240 -0.121 0.000 0.454 49 G N 1.041 109.751 108.800 -0.149 0.000 2.422 49 G HA2 -0.283 3.842 3.960 -0.054 0.000 0.218 49 G HA3 -0.283 3.626 3.960 -0.085 0.000 0.218 49 G C 0.692 175.605 174.900 0.021 0.000 1.146 49 G CA 2.001 47.060 45.100 -0.067 0.000 0.769 49 G HN -0.338 7.751 8.290 -0.148 0.112 0.547 50 c N 2.495 121.106 118.600 0.018 0.000 2.429 50 c HA -0.204 4.400 4.570 0.056 0.000 0.277 50 c C 2.265 176.381 174.090 0.043 0.000 1.262 50 c CA 2.026 58.377 56.329 0.037 0.000 1.733 50 c CB -2.559 39.963 42.510 0.020 0.000 2.010 50 c HN -0.097 8.040 8.230 -0.008 0.088 0.483 51 A N 0.526 123.370 122.820 0.040 0.000 1.865 51 A HA -0.360 3.934 4.320 -0.045 0.000 0.217 51 A C 1.666 179.301 177.584 0.085 0.000 1.191 51 A CA 3.384 55.431 52.037 0.017 0.000 0.623 51 A CB -1.038 17.991 19.000 0.048 0.000 0.826 51 A HN 0.357 8.413 8.150 0.030 0.112 0.444 52 I N -0.809 119.900 120.570 0.231 0.000 2.091 52 I HA -0.620 3.805 4.170 0.425 0.000 0.239 52 I C 1.916 178.148 176.117 0.192 0.000 1.061 52 I CA 4.382 65.855 61.300 0.289 0.000 1.317 52 I CB -0.129 38.021 38.000 0.251 0.000 1.031 52 I HN -0.226 8.109 8.210 0.208 0.000 0.401 53 M N -0.627 119.063 119.600 0.150 0.000 2.358 53 M HA -0.340 4.250 4.480 0.182 0.000 0.264 53 M C 1.639 178.011 176.300 0.121 0.000 1.064 53 M CA 2.668 58.059 55.300 0.152 0.000 1.093 53 M CB -0.564 32.124 32.600 0.147 0.000 1.401 53 M HN -0.158 8.211 8.290 0.132 0.000 0.440 54 c N -0.917 117.733 118.600 0.083 0.000 2.524 54 c HA -0.127 4.474 4.570 0.052 0.000 0.284 54 c C 2.300 176.408 174.090 0.031 0.000 1.346 54 c CA 1.151 57.508 56.329 0.047 0.000 1.739 54 c CB -0.292 42.229 42.510 0.018 0.000 2.119 54 c HN 0.094 8.335 8.230 0.079 0.037 0.501 55 L N 0.923 122.169 121.223 0.039 0.000 2.191 55 L HA -0.319 4.013 4.340 -0.014 0.000 0.212 55 L C 2.234 179.142 176.870 0.064 0.000 1.103 55 L CA 2.707 57.572 54.840 0.041 0.000 0.769 55 L CB -0.111 42.010 42.059 0.103 0.000 0.908 55 L HN 0.485 8.638 8.230 0.050 0.106 0.438 56 S N -2.799 112.969 115.700 0.113 0.000 2.469 56 S HA -0.307 4.311 4.470 0.154 -0.055 0.238 56 S C 0.256 174.859 174.600 0.005 0.000 0.998 56 S CA 2.874 61.159 58.200 0.142 0.000 0.957 56 S CB -0.147 63.189 63.200 0.226 0.000 0.764 56 S HN 0.034 8.406 8.310 0.137 0.021 0.514 57 T N -1.518 112.989 114.554 -0.078 0.000 3.296 57 T HA 0.145 4.097 4.350 -0.663 0.000 0.285 57 T C -0.609 173.975 174.700 -0.194 0.000 1.014 57 T CA -0.754 61.182 62.100 -0.273 0.000 0.920 57 T CB -0.449 68.360 68.868 -0.099 0.000 1.143 57 T HN -0.749 7.413 8.240 -0.012 0.071 0.522 58 K N 1.037 121.343 120.400 -0.157 0.000 2.592 58 K HA 0.329 4.571 4.320 -0.129 0.000 0.203 58 K C 0.464 176.957 176.600 -0.178 0.000 1.070 58 K CA -1.287 54.916 56.287 -0.139 0.000 1.062 58 K CB 0.738 33.176 32.500 -0.103 0.000 0.814 58 K HN -0.039 7.957 8.250 -0.136 0.172 0.502 59 L N 0.966 122.065 121.223 -0.207 0.000 2.081 59 L HA -0.486 3.695 4.340 -0.264 0.000 0.212 59 L C 0.925 177.659 176.870 -0.226 0.000 1.080 59 L CA 3.860 58.559 54.840 -0.236 0.000 0.754 59 L CB -1.531 40.389 42.059 -0.231 0.000 0.893 59 L HN 0.246 8.335 8.230 -0.236 0.000 0.433 60 N N -3.633 114.962 118.700 -0.175 0.000 2.430 60 N HA -0.223 4.649 4.740 -0.139 -0.216 0.186 60 N C 0.978 176.412 175.510 -0.125 0.000 1.032 60 N CA 2.330 55.300 53.050 -0.133 0.000 0.893 60 N CB -0.774 37.661 38.487 -0.087 0.000 0.957 60 N HN 0.161 8.433 8.380 -0.170 0.006 0.442 61 M N -2.577 116.938 119.600 -0.143 0.000 2.325 61 M HA -0.043 4.379 4.480 -0.098 0.000 0.265 61 M C 1.282 177.481 176.300 -0.169 0.000 1.094 61 M CA 0.283 55.504 55.300 -0.132 0.000 1.161 61 M CB 0.004 32.528 32.600 -0.127 0.000 1.358 61 M HN -0.135 7.863 8.290 -0.163 0.194 0.446 62 L N -3.521 117.549 121.223 -0.254 0.000 2.056 62 L HA -0.151 4.038 4.340 -0.352 -0.060 0.207 62 L C 0.518 177.253 176.870 -0.225 0.000 1.078 62 L CA 1.571 56.206 54.840 -0.342 0.000 0.749 62 L CB 0.328 42.066 42.059 -0.536 0.000 0.901 62 L HN -0.650 7.322 8.230 -0.264 0.100 0.433 63 D N -2.051 118.221 120.400 -0.215 0.000 2.347 63 D HA 0.179 4.740 4.640 -0.132 0.000 0.235 63 D C -1.181 175.052 176.300 -0.111 0.000 1.149 63 D CA -2.350 51.545 54.000 -0.175 0.000 0.850 63 D CB 1.253 41.889 40.800 -0.273 0.000 1.061 63 D HN -0.251 7.970 8.370 -0.249 0.000 0.487 64 P HA 0.076 4.469 4.420 -0.044 0.000 0.220 64 P C 0.475 177.758 177.300 -0.029 0.000 1.154 64 P CA 1.084 64.162 63.100 -0.036 0.000 0.830 64 P CB 0.508 32.202 31.700 -0.010 0.000 0.803 65 E N -1.309 118.877 120.200 -0.023 0.000 2.482 65 E HA -0.049 4.298 4.350 -0.004 0.000 0.196 65 E C -0.094 176.487 176.600 -0.031 0.000 1.047 65 E CA -0.234 56.158 56.400 -0.014 0.000 0.869 65 E CB -0.339 29.363 29.700 0.004 0.000 0.836 65 E HN -0.065 8.284 8.360 -0.018 0.000 0.520 66 G N -2.310 106.441 108.800 -0.082 0.000 2.198 66 G HA2 -0.339 3.605 3.960 -0.027 0.000 0.257 66 G HA3 -0.339 3.737 3.960 -0.169 -0.217 0.257 66 G C -0.065 174.722 174.900 -0.190 0.000 1.042 66 G CA 0.489 45.521 45.100 -0.113 0.000 0.791 66 G HN -0.039 8.073 8.290 -0.098 0.119 0.502 67 N N -2.020 116.545 118.700 -0.224 0.000 2.251 67 N HA -0.233 4.482 4.740 -0.042 0.000 0.181 67 N C -0.026 175.206 175.510 -0.463 0.000 1.019 67 N CA 1.377 54.311 53.050 -0.193 0.000 0.862 67 N CB 0.490 38.965 38.487 -0.020 0.000 0.992 67 N HN 0.048 8.470 8.380 -0.202 -0.164 0.429 68 L N 1.955 122.848 121.223 -0.551 0.000 2.278 68 L HA 0.003 4.134 4.340 -0.348 0.000 0.287 68 L C -1.415 175.111 176.870 -0.574 0.000 1.072 68 L CA -0.342 54.179 54.840 -0.531 0.000 0.819 68 L CB 0.107 41.733 42.059 -0.721 0.000 1.176 68 L HN -0.450 7.826 8.230 -0.463 -0.324 0.435 69 H N 5.604 124.640 119.070 -0.055 0.000 2.771 69 H HA 0.343 4.881 4.556 -0.029 0.000 0.367 69 H C -1.109 174.263 175.328 0.074 0.000 1.172 69 H CA -1.965 54.082 56.048 -0.001 0.000 1.186 69 H CB 3.900 33.676 29.762 0.023 0.000 1.790 69 H HN 0.557 8.821 8.280 -0.027 0.000 0.556 70 H N 0.783 119.927 119.070 0.123 0.000 3.091 70 H HA -0.512 4.173 4.556 0.065 -0.091 0.289 70 H C 1.312 176.694 175.328 0.090 0.000 0.995 70 H CA 1.795 57.892 56.048 0.081 0.000 1.461 70 H CB -0.294 29.508 29.762 0.067 0.000 1.510 70 H HN 0.378 8.851 8.280 0.321 0.000 0.546 71 G N 7.468 116.374 108.800 0.176 0.000 2.168 71 G HA2 -0.506 3.497 3.960 0.071 0.000 0.257 71 G HA3 -0.506 3.524 3.960 0.116 0.000 0.257 71 G C -0.599 174.376 174.900 0.125 0.000 0.997 71 G CA 0.425 45.594 45.100 0.115 0.000 0.708 71 G HN 0.732 9.024 8.290 0.213 0.125 0.520 72 N N -0.737 118.058 118.700 0.157 0.000 2.675 72 N HA 0.187 5.007 4.740 0.133 0.000 0.254 72 N C -2.272 173.337 175.510 0.165 0.000 1.224 72 N CA 0.001 53.148 53.050 0.162 0.000 0.777 72 N CB 1.127 39.724 38.487 0.184 0.000 1.256 72 N HN -0.330 8.028 8.380 0.175 0.127 0.531 73 A N 4.496 127.413 122.820 0.162 0.000 2.571 73 A HA 0.458 4.890 4.320 0.187 0.000 0.274 73 A C -0.180 177.555 177.584 0.251 0.000 1.196 73 A CA -0.567 51.601 52.037 0.218 0.000 0.957 73 A CB 0.775 19.921 19.000 0.244 0.000 1.150 73 A HN 0.707 8.949 8.150 0.154 0.000 0.539 74 M N 0.332 120.031 119.600 0.166 0.000 2.132 74 M HA -0.342 4.206 4.480 0.114 0.000 0.263 74 M C 1.680 178.036 176.300 0.093 0.000 1.065 74 M CA 3.589 58.959 55.300 0.116 0.000 1.122 74 M CB -0.552 32.098 32.600 0.083 0.000 1.365 74 M HN -0.415 7.965 8.290 0.150 0.000 0.411 75 E N -1.506 118.758 120.200 0.107 0.000 2.047 75 E HA -0.290 4.080 4.350 0.033 0.000 0.191 75 E C 2.388 179.024 176.600 0.060 0.000 0.987 75 E CA 3.082 59.525 56.400 0.071 0.000 0.799 75 E CB -0.723 29.026 29.700 0.081 0.000 0.752 75 E HN 0.135 8.573 8.360 0.131 0.000 0.449 76 F N 0.445 120.363 119.950 -0.053 0.000 2.091 76 F HA -0.384 4.035 4.527 -0.180 0.000 0.299 76 F C 1.023 176.740 175.800 -0.138 0.000 1.103 76 F CA 2.669 60.600 58.000 -0.114 0.000 1.228 76 F CB -0.189 38.776 39.000 -0.057 0.000 0.984 76 F HN -0.434 8.042 8.300 0.294 0.000 0.477 77 A N -1.299 121.463 122.820 -0.096 0.000 1.892 77 A HA -0.411 3.787 4.320 -0.204 0.000 0.218 77 A C 2.292 179.783 177.584 -0.155 0.000 1.188 77 A CA 3.021 54.989 52.037 -0.116 0.000 0.631 77 A CB -0.692 18.352 19.000 0.074 0.000 0.822 77 A HN 0.540 8.695 8.150 0.192 0.110 0.447 78 K N -3.502 116.832 120.400 -0.111 0.000 2.280 78 K HA -0.240 4.099 4.320 -0.086 -0.071 0.202 78 K C 2.834 179.339 176.600 -0.158 0.000 1.047 78 K CA 2.698 58.922 56.287 -0.104 0.000 0.942 78 K CB -0.270 32.194 32.500 -0.060 0.000 0.739 78 K HN -0.368 7.850 8.250 -0.055 0.000 0.457 79 K N -2.275 117.950 120.400 -0.291 0.000 2.280 79 K HA -0.218 3.980 4.320 -0.202 0.000 0.202 79 K C 1.159 177.553 176.600 -0.344 0.000 1.047 79 K CA 2.194 58.260 56.287 -0.369 0.000 0.942 79 K CB -0.055 32.131 32.500 -0.523 0.000 0.739 79 K HN -0.501 7.403 8.250 -0.331 0.147 0.457 80 H N -3.951 114.997 119.070 -0.204 0.000 2.528 80 H HA 0.235 4.715 4.556 -0.127 0.000 0.282 80 H C -0.744 174.525 175.328 -0.098 0.000 1.097 80 H CA -1.611 54.337 56.048 -0.166 0.000 1.121 80 H CB 0.051 29.663 29.762 -0.250 0.000 1.590 80 H HN -0.540 7.364 8.280 -0.371 0.153 0.553 81 G N -1.542 107.252 108.800 -0.010 0.000 2.160 81 G HA2 -0.455 3.499 3.960 -0.009 0.000 0.251 81 G HA3 -0.455 3.477 3.960 -0.047 0.000 0.251 81 G C -1.241 173.630 174.900 -0.047 0.000 1.008 81 G CA 0.175 45.260 45.100 -0.026 0.000 0.724 81 G HN -0.372 7.696 8.290 -0.058 0.187 0.514 82 A N 1.032 123.829 122.820 -0.038 0.000 2.294 82 A HA 0.321 4.514 4.320 -0.212 0.000 0.316 82 A C -0.761 176.757 177.584 -0.110 0.000 1.359 82 A CA -1.324 50.662 52.037 -0.085 0.000 0.956 82 A CB 0.848 19.895 19.000 0.078 0.000 1.155 82 A HN -0.360 7.637 8.150 -0.030 0.135 0.544 83 D N 5.488 125.780 120.400 -0.181 0.000 2.414 83 D HA -0.073 4.515 4.640 -0.087 0.000 0.259 83 D C 0.656 176.896 176.300 -0.100 0.000 1.269 83 D CA -1.016 52.907 54.000 -0.128 0.000 1.028 83 D CB 0.833 41.547 40.800 -0.144 0.000 1.093 83 D HN -0.441 7.759 8.370 -0.284 0.000 0.545 84 E N -0.718 119.444 120.200 -0.063 0.000 2.065 84 E HA -0.373 3.975 4.350 -0.004 0.000 0.201 84 E C 2.452 179.034 176.600 -0.031 0.000 1.016 84 E CA 3.879 60.262 56.400 -0.029 0.000 0.818 84 E CB -0.092 29.595 29.700 -0.022 0.000 0.749 84 E HN 0.443 8.767 8.360 -0.060 0.000 0.453 85 T N 0.485 114.999 114.554 -0.066 0.000 2.867 85 T HA -0.219 4.120 4.350 -0.018 0.000 0.268 85 T C 1.953 176.604 174.700 -0.081 0.000 1.057 85 T CA 3.739 65.802 62.100 -0.061 0.000 1.136 85 T CB -0.459 68.361 68.868 -0.080 0.000 0.874 85 T HN -0.047 8.148 8.240 -0.075 0.000 0.466 86 M N 1.110 120.578 119.600 -0.220 0.000 2.099 86 M HA -0.366 3.949 4.480 -0.276 0.000 0.262 86 M C 1.320 177.699 176.300 0.132 0.000 1.067 86 M CA 3.934 59.035 55.300 -0.332 0.000 1.124 86 M CB -0.243 31.799 32.600 -0.930 0.000 1.353 86 M HN -0.565 7.449 8.290 -0.236 0.134 0.410 87 A N -0.757 122.115 122.820 0.085 0.000 1.858 87 A HA -0.184 4.430 4.320 0.233 -0.154 0.216 87 A C 1.945 179.603 177.584 0.124 0.000 1.190 87 A CA 2.882 55.009 52.037 0.150 0.000 0.617 87 A CB -0.751 18.312 19.000 0.105 0.000 0.827 87 A HN 0.460 8.608 8.150 -0.004 0.000 0.443 88 Q N -0.966 118.881 119.800 0.078 0.000 2.152 88 Q HA -0.454 3.913 4.340 0.045 0.000 0.206 88 Q C 2.411 178.454 176.000 0.071 0.000 0.985 88 Q CA 3.029 58.867 55.803 0.058 0.000 0.863 88 Q CB -0.644 28.119 28.738 0.042 0.000 0.904 88 Q HN 0.312 8.503 8.270 0.054 0.111 0.422 89 Q N -1.366 118.514 119.800 0.134 0.000 2.045 89 Q HA -0.304 4.108 4.340 0.121 0.000 0.206 89 Q C 2.627 178.701 176.000 0.122 0.000 0.991 89 Q CA 3.113 59.023 55.803 0.177 0.000 0.851 89 Q CB -0.582 28.372 28.738 0.361 0.000 0.911 89 Q HN -0.299 8.053 8.270 0.148 0.007 0.418 90 L N -1.755 119.575 121.223 0.178 0.000 2.131 90 L HA -0.360 4.014 4.340 0.057 0.000 0.210 90 L C 2.618 179.336 176.870 -0.252 0.000 1.092 90 L CA 2.882 57.753 54.840 0.052 0.000 0.759 90 L CB -0.565 41.660 42.059 0.278 0.000 0.903 90 L HN -0.639 7.681 8.230 0.280 0.078 0.435 91 I N 0.260 120.733 120.570 -0.162 0.000 2.286 91 I HA -0.537 3.465 4.170 -0.454 -0.104 0.245 91 I C 1.923 177.818 176.117 -0.371 0.000 1.104 91 I CA 4.601 65.716 61.300 -0.308 0.000 1.397 91 I CB -0.199 37.725 38.000 -0.126 0.000 1.072 91 I HN 0.363 8.548 8.210 -0.028 0.008 0.417 92 D N 0.102 120.411 120.400 -0.152 0.000 2.144 92 D HA -0.228 4.399 4.640 -0.022 0.000 0.199 92 D C 2.678 178.907 176.300 -0.119 0.000 0.984 92 D CA 3.615 57.571 54.000 -0.073 0.000 0.834 92 D CB -0.011 40.788 40.800 -0.002 0.000 0.955 92 D HN -0.132 8.190 8.370 -0.080 0.000 0.465 93 I N -0.082 120.378 120.570 -0.184 0.000 2.179 93 I HA -0.577 3.521 4.170 -0.120 0.000 0.242 93 I C 1.737 177.631 176.117 -0.372 0.000 1.088 93 I CA 4.270 65.430 61.300 -0.233 0.000 1.357 93 I CB 0.031 37.901 38.000 -0.216 0.000 1.051 93 I HN -0.209 7.908 8.210 -0.154 0.000 0.409 94 V N 0.851 120.406 119.914 -0.598 0.000 2.231 94 V HA -0.616 3.190 4.120 -0.524 0.000 0.248 94 V C 1.854 177.818 176.094 -0.215 0.000 1.054 94 V CA 5.253 67.238 62.300 -0.526 0.000 1.015 94 V CB -0.271 31.198 31.823 -0.590 0.000 0.638 94 V HN 0.141 7.752 8.190 -0.678 0.172 0.444 95 H N -3.430 115.584 119.070 -0.094 0.000 2.524 95 H HA -0.102 4.656 4.556 0.023 -0.188 0.282 95 H C 1.168 176.494 175.328 -0.003 0.000 1.016 95 H CA 1.278 57.317 56.048 -0.015 0.000 1.270 95 H CB -0.109 29.652 29.762 -0.002 0.000 1.394 95 H HN -0.296 7.650 8.280 -0.557 0.000 0.568 96 G N -3.108 105.720 108.800 0.046 0.000 2.430 96 G HA2 -0.125 3.896 3.960 -0.000 0.000 0.216 96 G HA3 -0.125 3.869 3.960 0.057 0.000 0.216 96 G C 0.026 174.937 174.900 0.018 0.000 1.146 96 G CA 0.923 46.041 45.100 0.029 0.000 0.793 96 G HN -0.458 7.674 8.290 -0.038 0.136 0.537 97 c N 2.046 120.630 118.600 -0.026 0.000 2.533 97 c HA 0.358 4.918 4.570 -0.017 0.000 0.272 97 c C 1.832 175.893 174.090 -0.048 0.000 1.371 97 c CA 0.642 56.944 56.329 -0.046 0.000 1.758 97 c CB -1.585 40.870 42.510 -0.091 0.000 1.972 97 c HN 0.106 8.147 8.230 -0.067 0.149 0.522 98 E N -0.367 119.848 120.200 0.025 0.000 2.209 98 E HA -0.423 3.992 4.350 0.107 0.000 0.196 98 E C 1.834 178.600 176.600 0.278 0.000 0.993 98 E CA 3.287 59.824 56.400 0.229 0.000 0.819 98 E CB -0.575 29.371 29.700 0.409 0.000 0.745 98 E HN -0.096 8.286 8.360 0.037 0.000 0.477 99 K N -1.976 118.518 120.400 0.157 0.000 2.029 99 K HA -0.163 4.246 4.320 0.148 0.000 0.205 99 K C 1.949 178.617 176.600 0.114 0.000 1.042 99 K CA 1.571 57.936 56.287 0.131 0.000 0.949 99 K CB -0.135 32.419 32.500 0.089 0.000 0.740 99 K HN -0.741 7.403 8.250 0.109 0.171 0.442 100 S N -0.566 115.181 115.700 0.078 0.000 2.382 100 S HA -0.132 4.375 4.470 0.061 0.000 0.228 100 S C 0.895 175.538 174.600 0.073 0.000 1.027 100 S CA 1.782 60.019 58.200 0.062 0.000 0.991 100 S CB 0.092 63.316 63.200 0.039 0.000 0.823 100 S HN -0.639 7.709 8.310 0.063 0.000 0.469 101 T N 6.650 121.247 114.554 0.071 0.000 2.867 101 T HA 0.103 4.489 4.350 0.060 0.000 0.297 101 T C -1.960 172.865 174.700 0.209 0.000 0.989 101 T CA 0.219 62.371 62.100 0.085 0.000 1.159 101 T CB -0.092 68.736 68.868 -0.068 0.000 0.928 101 T HN -0.639 7.630 8.240 0.048 0.000 0.538 102 P HA -0.064 4.452 4.420 0.160 0.000 0.271 102 P C -0.919 176.562 177.300 0.302 0.000 1.220 102 P CA -0.571 62.642 63.100 0.188 0.000 0.768 102 P CB 0.917 32.689 31.700 0.121 0.000 0.848 103 A N 2.878 125.820 122.820 0.203 0.000 2.535 103 A HA -0.143 4.096 4.320 -0.134 0.000 0.290 103 A C -0.673 176.920 177.584 0.015 0.000 1.270 103 A CA 0.239 52.281 52.037 0.008 0.000 0.937 103 A CB -0.850 18.080 19.000 -0.116 0.000 1.096 103 A HN 0.078 8.309 8.150 0.135 0.000 0.534 104 N N 3.311 122.079 118.700 0.113 0.000 2.525 104 N HA -0.078 4.723 4.740 0.101 0.000 0.271 104 N C 0.477 176.003 175.510 0.027 0.000 1.194 104 N CA 0.328 53.451 53.050 0.121 0.000 0.964 104 N CB 1.952 40.580 38.487 0.235 0.000 1.126 104 N HN -0.236 8.301 8.380 0.262 0.000 0.452 105 D N 1.557 121.972 120.400 0.025 0.000 2.309 105 D HA -0.172 4.455 4.640 -0.020 0.000 0.212 105 D C -0.669 175.641 176.300 0.017 0.000 0.968 105 D CA 1.549 55.552 54.000 0.005 0.000 0.882 105 D CB 0.441 41.248 40.800 0.011 0.000 0.918 105 D HN 0.183 8.576 8.370 0.038 0.000 0.503 106 D N -0.733 119.698 120.400 0.052 0.000 2.414 106 D HA 0.156 4.823 4.640 0.045 0.000 0.232 106 D C -0.210 176.162 176.300 0.120 0.000 1.070 106 D CA -1.019 53.022 54.000 0.067 0.000 0.839 106 D CB 1.397 42.237 40.800 0.066 0.000 1.079 106 D HN -0.631 7.972 8.370 0.074 -0.189 0.521 107 K N 5.918 126.381 120.400 0.106 0.000 2.147 107 K HA -0.286 4.173 4.320 0.231 0.000 0.205 107 K C 1.528 178.272 176.600 0.240 0.000 1.049 107 K CA 2.733 59.129 56.287 0.181 0.000 0.936 107 K CB -0.246 32.323 32.500 0.116 0.000 0.722 107 K HN 0.515 8.804 8.250 0.064 0.000 0.446 108 c N -1.965 116.723 118.600 0.146 0.000 2.436 108 c HA -0.192 4.447 4.570 0.114 0.000 0.277 108 c C 2.123 176.275 174.090 0.103 0.000 1.241 108 c CA 3.663 60.056 56.329 0.108 0.000 1.721 108 c CB -1.511 41.033 42.510 0.058 0.000 2.043 108 c HN -0.213 8.302 8.230 0.109 -0.219 0.472 109 I N -0.836 119.799 120.570 0.109 0.000 2.353 109 I HA -0.410 3.777 4.170 0.029 0.000 0.248 109 I C 1.808 178.003 176.117 0.129 0.000 1.119 109 I CA 3.311 64.662 61.300 0.084 0.000 1.417 109 I CB -0.229 37.816 38.000 0.074 0.000 1.078 109 I HN -1.030 7.417 8.210 0.111 -0.170 0.421 110 W N 2.057 123.370 121.300 0.022 0.000 2.315 110 W HA -0.380 4.301 4.660 0.035 0.000 0.323 110 W C 1.785 178.333 176.519 0.048 0.000 1.233 110 W CA 4.456 61.822 57.345 0.034 0.000 1.267 110 W CB -0.447 29.033 29.460 0.033 0.000 1.160 110 W HN 0.440 8.818 8.180 0.330 0.000 0.474 111 T N 1.243 115.843 114.554 0.075 0.000 2.720 111 T HA -0.519 3.567 4.350 -0.439 0.000 0.268 111 T C 1.979 176.600 174.700 -0.130 0.000 1.037 111 T CA 5.298 67.332 62.100 -0.110 0.000 1.144 111 T CB -0.589 68.360 68.868 0.135 0.000 0.864 111 T HN -0.020 8.444 8.240 0.373 0.000 0.444 112 L N 0.673 121.851 121.223 -0.075 0.000 2.093 112 L HA -0.311 3.977 4.340 -0.087 0.000 0.208 112 L C 1.327 178.172 176.870 -0.042 0.000 1.085 112 L CA 3.427 58.210 54.840 -0.095 0.000 0.755 112 L CB -0.455 41.501 42.059 -0.172 0.000 0.904 112 L HN 0.114 8.325 8.230 -0.031 0.000 0.435 113 G N -0.569 108.177 108.800 -0.091 0.000 2.514 113 G HA2 -0.429 3.480 3.960 -0.127 0.000 0.217 113 G HA3 -0.429 3.517 3.960 -0.022 0.000 0.217 113 G C 1.029 175.841 174.900 -0.147 0.000 1.198 113 G CA 2.481 47.522 45.100 -0.098 0.000 0.780 113 G HN -0.145 8.001 8.290 -0.098 0.085 0.565 114 V N 3.681 123.384 119.914 -0.352 0.000 2.252 114 V HA -0.419 3.531 4.120 -0.283 0.000 0.249 114 V C 2.272 178.330 176.094 -0.060 0.000 1.056 114 V CA 3.150 65.253 62.300 -0.329 0.000 1.022 114 V CB -0.924 30.513 31.823 -0.643 0.000 0.641 114 V HN 0.068 7.921 8.190 -0.561 0.000 0.445 115 A N -4.441 118.401 122.820 0.037 0.000 2.209 115 A HA -0.140 4.351 4.320 0.286 0.000 0.212 115 A C 2.034 179.766 177.584 0.246 0.000 1.158 115 A CA 2.686 54.859 52.037 0.227 0.000 0.742 115 A CB -0.673 18.524 19.000 0.328 0.000 0.790 115 A HN 0.228 8.353 8.150 -0.042 0.000 0.472 116 T N 1.771 116.444 114.554 0.198 0.000 2.814 116 T HA -0.112 4.305 4.350 0.111 0.000 0.254 116 T C 1.116 175.847 174.700 0.051 0.000 1.037 116 T CA 3.863 66.046 62.100 0.138 0.000 1.143 116 T CB 0.220 69.171 68.868 0.138 0.000 0.866 116 T HN -0.439 7.673 8.240 0.117 0.198 0.431 117 c N 3.180 121.811 118.600 0.051 0.000 2.413 117 c HA -0.311 4.279 4.570 0.034 0.000 0.276 117 c C 1.717 175.870 174.090 0.104 0.000 1.236 117 c CA 3.778 60.134 56.329 0.046 0.000 1.735 117 c CB -1.907 40.610 42.510 0.012 0.000 2.031 117 c HN -0.064 8.188 8.230 0.037 0.000 0.474 118 F N 0.964 120.868 119.950 -0.077 0.000 2.043 118 F HA -0.404 4.073 4.527 -0.083 0.000 0.297 118 F C 1.685 177.412 175.800 -0.121 0.000 1.121 118 F CA 1.464 59.408 58.000 -0.093 0.000 1.199 118 F CB -0.707 38.239 39.000 -0.090 0.000 0.968 118 F HN 0.405 8.836 8.300 0.218 0.000 0.478 119 K N -1.308 119.030 120.400 -0.104 0.000 2.074 119 K HA -0.461 3.586 4.320 -0.456 0.000 0.209 119 K C 2.086 178.594 176.600 -0.153 0.000 1.048 119 K CA 3.493 59.608 56.287 -0.287 0.000 0.926 119 K CB -0.307 31.981 32.500 -0.354 0.000 0.713 119 K HN -0.203 7.988 8.250 -0.099 0.000 0.444 120 A N -4.488 118.296 122.820 -0.059 0.000 2.015 120 A HA -0.140 4.175 4.320 -0.008 0.000 0.219 120 A C 1.329 178.946 177.584 0.055 0.000 1.163 120 A CA 2.425 54.465 52.037 0.004 0.000 0.646 120 A CB -0.675 18.336 19.000 0.018 0.000 0.806 120 A HN -0.466 7.645 8.150 -0.038 0.016 0.448 121 E N -1.840 118.394 120.200 0.058 0.000 2.112 121 E HA -0.197 4.177 4.350 0.040 0.000 0.190 121 E C 2.314 178.920 176.600 0.011 0.000 0.979 121 E CA 1.964 58.397 56.400 0.054 0.000 0.814 121 E CB 0.035 29.784 29.700 0.082 0.000 0.762 121 E HN -0.577 7.724 8.360 0.082 0.109 0.460 122 I N -0.605 119.946 120.570 -0.032 0.000 2.248 122 I HA -0.516 3.494 4.170 -0.267 0.000 0.248 122 I C 0.834 176.879 176.117 -0.120 0.000 1.107 122 I CA 4.178 65.365 61.300 -0.188 0.000 1.373 122 I CB -0.190 37.615 38.000 -0.326 0.000 1.055 122 I HN -0.300 7.918 8.210 0.013 0.000 0.418 123 H N -3.570 115.405 119.070 -0.159 0.000 2.546 123 H HA -0.194 4.279 4.556 -0.137 0.000 0.277 123 H C 0.713 175.991 175.328 -0.084 0.000 1.004 123 H CA 1.410 57.385 56.048 -0.122 0.000 1.231 123 H CB 0.438 30.140 29.762 -0.100 0.000 1.382 123 H HN -0.682 7.514 8.280 0.053 0.116 0.580 124 K N -2.486 117.891 120.400 -0.038 0.000 2.284 124 K HA -0.079 4.176 4.320 -0.109 0.000 0.198 124 K C 0.192 176.762 176.600 -0.050 0.000 1.048 124 K CA 0.283 56.532 56.287 -0.064 0.000 0.987 124 K CB 0.916 33.403 32.500 -0.022 0.000 0.800 124 K HN -0.356 7.696 8.250 -0.001 0.197 0.486 125 L N 0.133 121.316 121.223 -0.066 0.000 2.479 125 L HA -0.170 4.191 4.340 0.034 0.000 0.270 125 L C 0.097 176.947 176.870 -0.034 0.000 1.236 125 L CA 0.322 55.130 54.840 -0.053 0.000 0.823 125 L CB 0.547 42.462 42.059 -0.240 0.000 1.098 125 L HN -0.417 7.668 8.230 -0.087 0.093 0.500 126 N N -1.673 117.083 118.700 0.095 0.000 2.398 126 N HA -0.033 4.739 4.740 0.054 0.000 0.188 126 N C -0.951 174.680 175.510 0.201 0.000 1.122 126 N CA 0.592 53.717 53.050 0.125 0.000 0.866 126 N CB -0.019 38.562 38.487 0.155 0.000 0.970 126 N HN 0.011 8.515 8.380 0.207 0.000 0.462 127 W N -2.956 118.340 121.300 -0.007 0.000 3.055 127 W HA 0.229 4.880 4.660 -0.015 0.000 0.340 127 W C -2.655 173.855 176.519 -0.016 0.000 1.180 127 W CA -2.476 54.862 57.345 -0.012 0.000 1.077 127 W CB 1.401 30.855 29.460 -0.009 0.000 1.479 127 W HN -0.946 7.152 8.180 -0.020 0.071 0.593 128 A N 0.470 123.248 122.820 -0.069 0.000 2.599 128 A HA 0.243 4.245 4.320 -0.528 0.000 0.281 128 A C -2.620 174.874 177.584 -0.149 0.000 1.137 128 A CA -1.769 50.100 52.037 -0.279 0.000 0.767 128 A CB 0.467 19.380 19.000 -0.144 0.000 1.266 128 A HN -0.058 8.276 8.150 0.306 0.000 0.420 129 P HA -0.042 4.577 4.420 0.333 0.000 0.267 129 P C -0.515 176.727 177.300 -0.097 0.000 1.201 129 P CA -0.344 62.743 63.100 -0.021 0.000 0.775 129 P CB 0.760 32.406 31.700 -0.089 0.000 0.854 130 S N 1.175 116.838 115.700 -0.061 0.000 2.568 130 S HA -0.035 4.328 4.470 -0.178 0.000 0.282 130 S C 1.796 176.258 174.600 -0.230 0.000 1.338 130 S CA 0.795 58.892 58.200 -0.171 0.000 1.045 130 S CB 0.653 63.711 63.200 -0.237 0.000 0.873 130 S HN 0.194 8.516 8.310 0.019 0.000 0.516 131 M N 3.161 122.562 119.600 -0.331 0.000 2.213 131 M HA -0.402 3.796 4.480 -0.470 0.000 0.263 131 M C 1.199 177.321 176.300 -0.297 0.000 1.062 131 M CA 5.026 60.048 55.300 -0.463 0.000 1.105 131 M CB 0.025 32.151 32.600 -0.790 0.000 1.385 131 M HN 0.421 8.516 8.290 -0.325 0.000 0.417 132 D N -1.035 119.250 120.400 -0.190 0.000 2.158 132 D HA -0.331 4.439 4.640 0.216 0.000 0.197 132 D C 1.494 177.954 176.300 0.267 0.000 0.995 132 D CA 3.745 57.785 54.000 0.067 0.000 0.846 132 D CB -0.837 39.918 40.800 -0.076 0.000 0.941 132 D HN 0.027 8.238 8.370 -0.264 0.000 0.456 133 V N -0.020 119.954 119.914 0.099 0.000 2.231 133 V HA -0.511 3.849 4.120 0.401 0.000 0.240 133 V C 1.478 177.712 176.094 0.232 0.000 1.039 133 V CA 4.379 66.812 62.300 0.222 0.000 0.998 133 V CB -0.145 31.761 31.823 0.138 0.000 0.639 133 V HN -0.418 7.591 8.190 -0.062 0.144 0.451 134 A N -0.754 122.095 122.820 0.049 0.000 1.873 134 A HA -0.463 4.002 4.320 0.242 0.000 0.218 134 A C 2.139 179.775 177.584 0.087 0.000 1.193 134 A CA 3.408 55.437 52.037 -0.013 0.000 0.629 134 A CB -0.815 17.905 19.000 -0.466 0.000 0.826 134 A HN -0.232 7.887 8.150 -0.052 0.000 0.447 135 V N -2.414 117.477 119.914 -0.039 0.000 2.295 135 V HA -0.485 3.698 4.120 0.106 0.000 0.246 135 V C 2.190 178.462 176.094 0.296 0.000 1.049 135 V CA 4.469 66.823 62.300 0.090 0.000 1.024 135 V CB -0.604 31.174 31.823 -0.075 0.000 0.648 135 V HN 0.439 8.422 8.190 -0.159 0.111 0.447 136 G N -1.931 107.079 108.800 0.350 0.000 2.442 136 G HA2 -0.340 4.029 3.960 0.480 0.000 0.219 136 G HA3 -0.340 3.770 3.960 0.250 0.000 0.219 136 G C 1.454 176.513 174.900 0.264 0.000 1.141 136 G CA 2.174 47.475 45.100 0.334 0.000 0.763 136 G HN -0.472 7.846 8.290 0.337 0.175 0.554 137 E N 1.861 122.252 120.200 0.318 0.000 2.033 137 E HA -0.276 4.208 4.350 0.223 0.000 0.189 137 E C 2.040 178.768 176.600 0.212 0.000 0.979 137 E CA 2.958 59.513 56.400 0.259 0.000 0.802 137 E CB 0.178 30.041 29.700 0.271 0.000 0.763 137 E HN -0.022 8.553 8.360 0.360 0.000 0.449 138 I N 0.858 121.595 120.570 0.279 0.000 2.454 138 I HA -0.366 3.851 4.170 0.077 0.000 0.254 138 I C 1.627 177.874 176.117 0.217 0.000 1.156 138 I CA 3.061 64.486 61.300 0.208 0.000 1.433 138 I CB 0.039 38.235 38.000 0.326 0.000 1.082 138 I HN -0.451 8.009 8.210 0.417 0.000 0.432 139 L N -1.503 119.870 121.223 0.250 0.000 2.027 139 L HA -0.257 4.229 4.340 0.244 0.000 0.206 139 L C 1.726 178.733 176.870 0.229 0.000 1.074 139 L CA 2.447 57.430 54.840 0.238 0.000 0.745 139 L CB -0.336 41.871 42.059 0.247 0.000 0.898 139 L HN -0.456 7.922 8.230 0.274 0.016 0.433 140 A N -3.326 119.615 122.820 0.202 0.000 2.131 140 A HA -0.216 4.293 4.320 0.315 0.000 0.220 140 A C 1.016 178.760 177.584 0.266 0.000 1.158 140 A CA 2.146 54.331 52.037 0.247 0.000 0.665 140 A CB 0.177 19.274 19.000 0.162 0.000 0.795 140 A HN -0.282 7.907 8.150 0.180 0.069 0.460 141 E N -2.879 117.443 120.200 0.203 0.000 2.290 141 E HA 0.034 4.464 4.350 0.133 0.000 0.195 141 E C 0.656 177.360 176.600 0.172 0.000 0.938 141 E CA 0.352 56.853 56.400 0.167 0.000 1.018 141 E CB 1.646 31.436 29.700 0.151 0.000 1.042 141 E HN -0.589 7.733 8.360 0.193 0.154 0.483 142 V N 0.000 120.035 119.914 0.201 0.000 2.409 142 V HA 0.000 4.279 4.120 0.266 0.000 0.244 142 V CA 0.000 62.442 62.300 0.237 0.000 1.235 142 V CB 0.000 31.940 31.823 0.195 0.000 1.184 142 V HN 0.000 8.302 8.190 0.187 0.000 0.556