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 3ewl_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAGXKAADF TYVTVHGDNS RXSRLKAQYT XLFFYDPDCS NCRKFEKLFA DATA SEQUENCE EIPAFVEXVE NGTLRVLAIY PDENREEWAT KAVYXPQGWI VGWNKAGDIR DATA SEQUENCE TRQLYDIRAT PTIYLLDGRK RVILKDTSXE QLIDYLAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 -2 S C 0.000 174.652 174.600 0.087 0.000 1.055 -2 S CA 0.000 58.091 58.200 -0.181 0.000 1.107 -2 S CB 0.000 63.072 63.200 -0.214 0.000 0.593 -1 N N 0.914 119.641 118.700 0.045 0.000 2.503 -1 N HA 0.538 5.280 4.740 0.004 0.000 0.267 -1 N C 0.247 175.810 175.510 0.088 0.000 1.214 -1 N CA -0.273 52.819 53.050 0.069 0.000 0.959 -1 N CB 0.405 38.907 38.487 0.026 0.000 1.142 -1 N HN 0.891 9.271 8.380 -0.000 0.000 0.455 0 A N 1.363 124.227 122.820 0.074 0.000 2.603 0 A HA 0.398 4.720 4.320 0.004 0.000 0.235 0 A C 1.127 178.739 177.584 0.046 0.000 1.035 0 A CA 0.758 52.829 52.037 0.056 0.000 0.755 0 A CB -1.058 17.956 19.000 0.023 0.000 0.954 0 A HN 0.953 9.103 8.150 -0.000 0.000 0.511 4 A N 2.875 125.734 122.820 0.065 0.000 2.546 4 A HA 0.439 4.762 4.320 0.004 0.000 0.243 4 A C 0.481 178.104 177.584 0.065 0.000 1.063 4 A CA 0.596 52.697 52.037 0.107 0.000 0.757 4 A CB 0.074 19.216 19.000 0.237 0.000 0.991 4 A HN 0.824 8.974 8.150 -0.000 0.000 0.503 5 A N 3.118 125.883 122.820 -0.091 0.000 2.546 5 A HA 0.331 4.653 4.320 0.004 0.000 0.243 5 A C 0.369 178.112 177.584 0.264 0.000 1.063 5 A CA 0.150 52.169 52.037 -0.031 0.000 0.757 5 A CB -0.112 18.729 19.000 -0.264 0.000 0.991 5 A HN 0.882 9.032 8.150 -0.000 0.000 0.503 6 D N 0.886 121.374 120.400 0.147 0.000 2.304 6 D HA 0.649 5.292 4.640 0.004 0.000 0.247 6 D C -0.421 176.005 176.300 0.209 0.000 1.089 6 D CA 0.229 54.271 54.000 0.070 0.000 0.910 6 D CB 0.449 41.239 40.800 -0.016 0.000 1.199 6 D HN 0.405 8.775 8.370 -0.000 0.000 0.426 7 F N -1.545 118.467 119.950 0.102 0.000 2.741 7 F HA 0.529 5.058 4.527 0.004 0.000 0.313 7 F C -0.445 175.408 175.800 0.087 0.000 1.153 7 F CA -1.138 56.908 58.000 0.076 0.000 0.931 7 F CB 0.649 39.709 39.000 0.101 0.000 1.335 7 F HN 0.187 8.487 8.300 -0.000 0.000 0.460 8 T N -0.810 113.874 114.554 0.217 0.000 2.944 8 T HA 0.807 5.160 4.350 0.004 0.000 0.284 8 T C -1.185 173.667 174.700 0.252 0.000 1.010 8 T CA -0.531 61.611 62.100 0.070 0.000 1.025 8 T CB 1.881 70.717 68.868 -0.054 0.000 1.079 8 T HN 1.221 9.461 8.240 -0.000 0.000 0.516 9 Y N -1.866 118.462 120.300 0.047 0.000 2.656 9 Y HA 0.770 5.322 4.550 0.004 0.000 0.334 9 Y C -1.646 174.282 175.900 0.048 0.000 1.179 9 Y CA -1.650 56.478 58.100 0.047 0.000 1.050 9 Y CB 0.887 39.449 38.460 0.171 0.000 1.308 9 Y HN 0.674 8.954 8.280 -0.000 0.000 0.456 10 V N 1.969 122.004 119.914 0.202 0.000 2.769 10 V HA 0.793 4.916 4.120 0.004 0.000 0.312 10 V C -0.346 176.076 176.094 0.545 0.000 1.061 10 V CA 0.143 62.590 62.300 0.245 0.000 0.931 10 V CB 2.117 34.064 31.823 0.207 0.000 1.010 10 V HN 1.237 9.427 8.190 -0.000 0.000 0.433 11 T N 2.242 117.104 114.554 0.513 0.000 2.936 11 T HA 0.395 4.748 4.350 0.004 0.000 0.282 11 T C 0.945 175.923 174.700 0.462 0.000 1.003 11 T CA -0.069 62.388 62.100 0.595 0.000 1.005 11 T CB 1.528 70.683 68.868 0.480 0.000 1.097 11 T HN 0.385 8.625 8.240 -0.000 0.000 0.532 12 V N 0.944 120.999 119.914 0.236 0.000 2.594 12 V HA -0.108 4.014 4.120 0.004 0.000 0.253 12 V C 1.868 177.846 176.094 -0.193 0.000 1.069 12 V CA 1.743 63.995 62.300 -0.080 0.000 1.082 12 V CB -1.212 30.378 31.823 -0.389 0.000 0.680 12 V HN 0.960 9.150 8.190 -0.000 0.000 0.469 13 H N -0.192 118.956 119.070 0.131 0.000 2.547 13 H HA 0.354 4.913 4.556 0.004 0.000 0.274 13 H C 1.687 177.082 175.328 0.111 0.000 1.024 13 H CA 0.586 56.693 56.048 0.098 0.000 1.155 13 H CB -0.273 29.537 29.762 0.080 0.000 1.344 13 H HN 0.436 8.716 8.280 -0.000 0.000 0.598 14 G N 1.236 110.155 108.800 0.198 0.000 2.155 14 G HA2 -0.331 3.631 3.960 0.004 0.000 0.257 14 G HA3 -0.331 3.631 3.960 0.004 0.000 0.257 14 G C -0.413 174.568 174.900 0.136 0.000 0.983 14 G CA 0.347 45.546 45.100 0.165 0.000 0.676 14 G HN 0.615 8.905 8.290 -0.000 0.000 0.528 15 D N 0.332 120.824 120.400 0.153 0.000 2.317 15 D HA 0.488 5.130 4.640 0.004 0.000 0.252 15 D C 0.141 176.447 176.300 0.009 0.000 1.174 15 D CA -0.627 53.422 54.000 0.082 0.000 0.866 15 D CB 0.640 41.490 40.800 0.085 0.000 1.127 15 D HN 0.174 8.544 8.370 -0.000 0.000 0.467 16 N N 1.355 120.018 118.700 -0.062 0.000 2.455 16 N HA 0.554 5.297 4.740 0.004 0.000 0.280 16 N C -1.095 174.244 175.510 -0.286 0.000 1.055 16 N CA -0.321 52.620 53.050 -0.182 0.000 0.961 16 N CB 1.634 40.050 38.487 -0.118 0.000 1.121 16 N HN 0.374 8.754 8.380 -0.000 0.000 0.476 17 S N 0.701 116.058 115.700 -0.570 0.000 2.625 17 S HA 0.560 5.033 4.470 0.004 0.000 0.271 17 S C -0.841 173.450 174.600 -0.516 0.000 1.161 17 S CA -0.737 57.175 58.200 -0.479 0.000 0.820 17 S CB 1.182 64.164 63.200 -0.364 0.000 1.137 17 S HN 0.521 8.831 8.310 -0.000 0.000 0.470 21 R N 0.945 121.421 120.500 -0.039 0.000 2.299 21 R HA 0.339 4.681 4.340 0.004 0.000 0.197 21 R C 0.253 176.552 176.300 -0.001 0.000 0.971 21 R CA 0.113 56.200 56.100 -0.023 0.000 1.030 21 R CB -0.545 29.735 30.300 -0.033 0.000 0.932 21 R HN 0.515 8.785 8.270 -0.000 0.000 0.477 22 L N 2.868 124.097 121.223 0.010 0.000 2.342 22 L HA 0.111 4.453 4.340 0.004 0.000 0.285 22 L C -0.387 176.485 176.870 0.003 0.000 1.095 22 L CA -0.437 54.417 54.840 0.024 0.000 0.843 22 L CB 0.367 42.447 42.059 0.034 0.000 1.201 22 L HN -0.063 8.167 8.230 -0.000 0.000 0.445 23 K N 4.684 125.087 120.400 0.005 0.000 2.249 23 K HA 0.861 5.184 4.320 0.004 0.000 0.280 23 K C -0.596 176.004 176.600 -0.000 0.000 1.033 23 K CA -0.103 56.182 56.287 -0.003 0.000 0.946 23 K CB 1.390 33.889 32.500 -0.002 0.000 1.005 23 K HN 0.640 8.890 8.250 -0.000 0.000 0.469 24 A N 1.591 124.404 122.820 -0.010 0.000 2.567 24 A HA 0.228 4.551 4.320 0.004 0.000 0.291 24 A C 0.001 177.562 177.584 -0.038 0.000 1.048 24 A CA -0.726 51.309 52.037 -0.003 0.000 0.661 24 A CB 1.029 20.041 19.000 0.019 0.000 1.288 24 A HN 0.594 8.744 8.150 -0.000 0.000 0.424 25 Q N -0.422 119.356 119.800 -0.035 0.000 2.119 25 Q HA 0.070 4.413 4.340 0.004 0.000 0.201 25 Q C -0.583 175.174 176.000 -0.404 0.000 0.972 25 Q CA 2.148 57.849 55.803 -0.171 0.000 0.847 25 Q CB -0.178 28.517 28.738 -0.072 0.000 0.903 25 Q HN 0.657 8.927 8.270 -0.000 0.000 0.433 26 Y N -1.611 118.701 120.300 0.020 0.000 2.524 26 Y HA 0.513 5.065 4.550 0.004 0.000 0.347 26 Y C -0.211 175.677 175.900 -0.020 0.000 1.005 26 Y CA -0.914 57.193 58.100 0.012 0.000 1.025 26 Y CB 2.433 40.907 38.460 0.023 0.000 1.275 26 Y HN -0.258 8.022 8.280 -0.000 0.000 0.460 30 F N 3.779 123.336 119.950 -0.656 0.000 2.434 30 F HA 0.604 5.133 4.527 0.004 0.000 0.367 30 F C -0.906 174.702 175.800 -0.319 0.000 1.093 30 F CA -0.561 57.174 58.000 -0.441 0.000 1.085 30 F CB 0.644 39.404 39.000 -0.401 0.000 1.322 30 F HN 0.134 8.434 8.300 -0.000 0.000 0.452 31 F N 6.879 126.646 119.950 -0.305 0.000 2.424 31 F HA 0.360 4.890 4.527 0.004 0.000 0.356 31 F C -0.187 175.436 175.800 -0.294 0.000 1.110 31 F CA -0.487 57.366 58.000 -0.245 0.000 1.161 31 F CB 0.111 38.955 39.000 -0.260 0.000 1.115 31 F HN 0.464 8.764 8.300 -0.000 0.000 0.507 32 Y N -0.099 120.179 120.300 -0.037 0.000 2.669 32 Y HA 0.649 5.201 4.550 0.004 0.000 0.335 32 Y C -1.611 174.429 175.900 0.233 0.000 1.116 32 Y CA -1.496 56.590 58.100 -0.022 0.000 1.081 32 Y CB 1.407 39.908 38.460 0.067 0.000 1.297 32 Y HN 0.464 8.744 8.280 -0.000 0.000 0.484 33 D N 1.348 121.922 120.400 0.289 0.000 2.481 33 D HA 0.312 4.955 4.640 0.004 0.000 0.244 33 D C -2.136 174.339 176.300 0.292 0.000 1.057 33 D CA -2.438 51.685 54.000 0.205 0.000 0.848 33 D CB 2.984 43.895 40.800 0.185 0.000 1.388 33 D HN 0.402 8.772 8.370 -0.000 0.000 0.475 34 P HA -0.045 4.375 4.420 -0.000 0.000 0.222 34 P C 0.097 177.442 177.300 0.075 0.000 1.147 34 P CA 0.813 63.988 63.100 0.124 0.000 0.790 34 P CB 0.358 32.017 31.700 -0.068 0.000 0.780 35 D N -0.128 120.307 120.400 0.057 0.000 2.483 35 D HA 0.220 4.863 4.640 0.004 0.000 0.281 35 D C -1.486 174.860 176.300 0.076 0.000 1.174 35 D CA -0.748 53.280 54.000 0.047 0.000 0.938 35 D CB -0.695 40.118 40.800 0.021 0.000 1.002 35 D HN -0.114 8.256 8.370 -0.000 0.000 0.501 36 C N 3.454 122.814 119.300 0.099 0.000 2.982 36 C HA 0.326 4.788 4.460 0.004 0.000 0.372 36 C C 1.681 176.741 174.990 0.117 0.000 1.061 36 C CA 0.040 59.126 59.018 0.113 0.000 1.309 36 C CB -0.255 27.576 27.740 0.152 0.000 1.766 36 C HN 0.536 8.766 8.230 -0.000 0.000 0.504 37 S N 3.588 119.341 115.700 0.089 0.000 2.399 37 S HA -0.158 4.315 4.470 0.004 0.000 0.231 37 S C 1.388 176.062 174.600 0.123 0.000 1.022 37 S CA 1.761 60.014 58.200 0.087 0.000 0.983 37 S CB -0.258 62.980 63.200 0.062 0.000 0.803 37 S HN 0.841 9.151 8.310 -0.000 0.000 0.480 38 N N 1.246 120.026 118.700 0.133 0.000 2.244 38 N HA 0.005 4.747 4.740 0.004 0.000 0.183 38 N C 1.749 177.414 175.510 0.259 0.000 1.016 38 N CA 1.249 54.402 53.050 0.172 0.000 0.866 38 N CB -1.031 37.540 38.487 0.139 0.000 0.980 38 N HN 0.505 8.885 8.380 -0.000 0.000 0.430 39 C N 1.175 120.631 119.300 0.260 0.000 2.453 39 C HA 0.040 4.502 4.460 0.004 0.000 0.277 39 C C 2.548 177.784 174.990 0.411 0.000 1.262 39 C CA 0.153 59.420 59.018 0.415 0.000 1.718 39 C CB -0.616 27.354 27.740 0.383 0.000 2.031 39 C HN 0.439 8.669 8.230 -0.000 0.000 0.480 40 R N 1.706 122.347 120.500 0.235 0.000 2.096 40 R HA -0.134 4.209 4.340 0.004 0.000 0.240 40 R C 1.973 178.363 176.300 0.149 0.000 1.139 40 R CA 1.383 57.565 56.100 0.138 0.000 0.952 40 R CB -0.784 29.560 30.300 0.074 0.000 0.854 40 R HN 0.637 8.907 8.270 -0.000 0.000 0.436 41 K N -0.265 120.243 120.400 0.181 0.000 2.057 41 K HA -0.112 4.210 4.320 0.004 0.000 0.207 41 K C 2.058 178.784 176.600 0.209 0.000 1.049 41 K CA 1.275 57.658 56.287 0.159 0.000 0.931 41 K CB -0.344 32.244 32.500 0.147 0.000 0.714 41 K HN 0.053 8.303 8.250 -0.000 0.000 0.440 42 F N 2.634 122.711 119.950 0.211 0.000 2.095 42 F HA -0.229 4.300 4.527 0.004 0.000 0.298 42 F C 1.977 177.922 175.800 0.242 0.000 1.104 42 F CA 1.634 59.805 58.000 0.285 0.000 1.232 42 F CB 0.006 39.280 39.000 0.456 0.000 0.987 42 F HN 0.029 8.329 8.300 -0.000 0.000 0.475 43 E N 0.220 120.645 120.200 0.375 0.000 2.070 43 E HA -0.310 4.043 4.350 0.004 0.000 0.197 43 E C 2.208 178.799 176.600 -0.016 0.000 1.004 43 E CA 1.761 58.181 56.400 0.033 0.000 0.805 43 E CB -0.312 29.269 29.700 -0.198 0.000 0.744 43 E HN 0.383 8.743 8.360 -0.000 0.000 0.451 44 K N 0.661 121.066 120.400 0.009 0.000 2.057 44 K HA -0.189 4.134 4.320 0.004 0.000 0.207 44 K C 2.215 178.813 176.600 -0.003 0.000 1.049 44 K CA 1.060 57.342 56.287 -0.009 0.000 0.931 44 K CB -0.094 32.407 32.500 0.002 0.000 0.714 44 K HN 0.069 8.319 8.250 -0.000 0.000 0.440 45 L N 0.705 121.918 121.223 -0.016 0.000 2.109 45 L HA -0.038 4.305 4.340 0.004 0.000 0.207 45 L C 1.985 178.814 176.870 -0.068 0.000 1.086 45 L CA 1.400 56.201 54.840 -0.065 0.000 0.760 45 L CB -0.731 41.267 42.059 -0.102 0.000 0.910 45 L HN 0.204 8.434 8.230 -0.000 0.000 0.437 46 F N 0.625 120.453 119.950 -0.204 0.000 2.120 46 F HA -0.260 4.269 4.527 0.004 0.000 0.300 46 F C 2.262 178.104 175.800 0.070 0.000 1.095 46 F CA 1.847 59.829 58.000 -0.030 0.000 1.249 46 F CB -0.309 38.750 39.000 0.098 0.000 0.995 46 F HN 0.173 8.473 8.300 -0.000 0.000 0.480 47 A N 0.000 122.959 122.820 0.232 0.000 2.119 47 A HA -0.141 4.182 4.320 0.004 0.000 0.217 47 A C 1.761 179.350 177.584 0.009 0.000 1.153 47 A CA 1.326 53.446 52.037 0.138 0.000 0.692 47 A CB -0.849 18.184 19.000 0.054 0.000 0.799 47 A HN 0.656 8.806 8.150 -0.000 0.000 0.458 48 E N -0.169 120.003 120.200 -0.047 0.000 2.419 48 E HA 0.217 4.570 4.350 0.004 0.000 0.190 48 E C -0.487 176.016 176.600 -0.161 0.000 1.040 48 E CA -0.241 56.106 56.400 -0.087 0.000 0.900 48 E CB -0.177 29.479 29.700 -0.072 0.000 1.054 48 E HN 0.588 8.948 8.360 -0.000 0.000 0.462 49 I N 2.457 122.879 120.570 -0.248 0.000 2.330 49 I HA 0.180 4.353 4.170 0.004 0.000 0.286 49 I C -1.861 174.077 176.117 -0.298 0.000 1.025 49 I CA -2.499 58.557 61.300 -0.405 0.000 1.197 49 I CB 1.543 39.041 38.000 -0.836 0.000 1.358 49 I HN -0.168 8.042 8.210 -0.000 0.000 0.467 50 P HA -0.136 4.284 4.420 -0.000 0.000 0.217 50 P C 1.572 178.836 177.300 -0.059 0.000 1.151 50 P CA 0.949 63.989 63.100 -0.099 0.000 0.828 50 P CB 0.304 31.956 31.700 -0.079 0.000 0.788 51 A N -0.663 122.102 122.820 -0.092 0.000 1.917 51 A HA -0.237 4.085 4.320 0.004 0.000 0.219 51 A C 2.018 179.694 177.584 0.154 0.000 1.182 51 A CA 1.723 53.762 52.037 0.004 0.000 0.633 51 A CB -1.784 17.197 19.000 -0.031 0.000 0.819 51 A HN 0.041 8.191 8.150 -0.000 0.000 0.448 52 F N -0.923 118.909 119.950 -0.198 0.000 2.113 52 F HA -0.084 4.445 4.527 0.003 0.000 0.297 52 F C 2.606 178.360 175.800 -0.078 0.000 1.103 52 F CA 0.668 58.500 58.000 -0.280 0.000 1.248 52 F CB -1.250 37.230 39.000 -0.866 0.000 0.999 52 F HN 0.118 8.418 8.300 -0.000 0.000 0.475 53 V N 0.220 120.218 119.914 0.141 0.000 2.343 53 V HA -0.223 3.900 4.120 0.004 0.000 0.247 53 V C 1.367 177.547 176.094 0.143 0.000 1.051 53 V CA 1.458 63.863 62.300 0.175 0.000 1.036 53 V CB -0.426 31.462 31.823 0.109 0.000 0.654 53 V HN 0.388 8.578 8.190 -0.000 0.000 0.451 57 E N 1.940 122.218 120.200 0.130 0.000 2.070 57 E HA -0.275 4.078 4.350 0.004 0.000 0.197 57 E C 1.430 178.075 176.600 0.075 0.000 1.004 57 E CA 2.001 58.458 56.400 0.095 0.000 0.805 57 E CB -0.134 29.613 29.700 0.080 0.000 0.744 57 E HN 0.802 9.162 8.360 -0.000 0.000 0.451 58 N N -0.634 118.111 118.700 0.075 0.000 2.370 58 N HA 0.016 4.759 4.740 0.004 0.000 0.198 58 N C 0.938 176.487 175.510 0.064 0.000 1.156 58 N CA 0.939 54.027 53.050 0.062 0.000 0.839 58 N CB 0.556 39.078 38.487 0.059 0.000 0.989 58 N HN 0.195 8.575 8.380 -0.000 0.000 0.468 59 G N -0.963 107.880 108.800 0.071 0.000 2.168 59 G HA2 -0.367 3.596 3.960 0.004 0.000 0.263 59 G HA3 -0.367 3.596 3.960 0.004 0.000 0.263 59 G C 0.996 175.940 174.900 0.073 0.000 0.977 59 G CA 0.983 46.122 45.100 0.065 0.000 0.659 59 G HN 0.413 8.703 8.290 -0.000 0.000 0.533 60 T N -0.838 113.771 114.554 0.092 0.000 2.821 60 T HA 0.114 4.466 4.350 0.004 0.000 0.267 60 T C 0.892 175.698 174.700 0.177 0.000 1.046 60 T CA 1.522 63.701 62.100 0.132 0.000 1.139 60 T CB 0.125 69.080 68.868 0.144 0.000 0.871 60 T HN 0.721 8.961 8.240 -0.000 0.000 0.454 61 L N 1.758 123.058 121.223 0.129 0.000 2.343 61 L HA 0.476 4.818 4.340 0.004 0.000 0.278 61 L C -0.753 176.139 176.870 0.037 0.000 0.996 61 L CA -0.708 54.193 54.840 0.103 0.000 0.831 61 L CB 1.310 43.397 42.059 0.046 0.000 1.232 61 L HN -0.243 7.987 8.230 -0.000 0.000 0.413 62 R N 3.976 124.479 120.500 0.004 0.000 2.254 62 R HA 0.521 4.863 4.340 0.004 0.000 0.318 62 R C -1.199 174.992 176.300 -0.181 0.000 1.031 62 R CA -0.553 55.516 56.100 -0.053 0.000 0.905 62 R CB 1.652 31.935 30.300 -0.029 0.000 1.050 62 R HN 0.505 8.775 8.270 -0.000 0.000 0.456 63 V N 5.588 125.306 119.914 -0.325 0.000 2.383 63 V HA 0.220 4.342 4.120 0.004 0.000 0.275 63 V C -0.143 175.707 176.094 -0.408 0.000 1.036 63 V CA -0.765 61.162 62.300 -0.622 0.000 0.889 63 V CB 1.392 32.316 31.823 -1.499 0.000 0.985 63 V HN 0.438 8.628 8.190 -0.000 0.000 0.459 64 L N 5.938 126.952 121.223 -0.348 0.000 2.301 64 L HA 0.777 5.120 4.340 0.004 0.000 0.278 64 L C 0.358 177.098 176.870 -0.217 0.000 1.022 64 L CA -0.341 54.347 54.840 -0.253 0.000 0.854 64 L CB 0.800 42.701 42.059 -0.263 0.000 1.226 64 L HN 0.692 8.922 8.230 -0.000 0.000 0.429 65 A N 6.436 129.241 122.820 -0.024 0.000 2.276 65 A HA 0.710 5.032 4.320 0.004 0.000 0.300 65 A C -0.607 177.223 177.584 0.411 0.000 1.235 65 A CA -0.403 51.800 52.037 0.277 0.000 0.867 65 A CB 0.091 19.343 19.000 0.420 0.000 1.137 65 A HN 0.547 8.697 8.150 -0.000 0.000 0.527 66 I N 2.884 123.630 120.570 0.294 0.000 2.436 66 I HA 0.178 4.350 4.170 0.004 0.000 0.289 66 I C -0.941 175.195 176.117 0.032 0.000 1.010 66 I CA -0.546 60.838 61.300 0.140 0.000 1.098 66 I CB 1.391 39.321 38.000 -0.115 0.000 1.266 66 I HN 0.718 8.928 8.210 -0.000 0.000 0.434 67 Y N 9.965 130.127 120.300 -0.230 0.000 2.341 67 Y HA 0.501 5.054 4.550 0.004 0.000 0.340 67 Y C -1.914 173.905 175.900 -0.135 0.000 0.997 67 Y CA -2.158 55.697 58.100 -0.409 0.000 1.149 67 Y CB 1.465 39.645 38.460 -0.468 0.000 1.171 67 Y HN 0.350 8.630 8.280 -0.000 0.000 0.494 68 P HA 0.138 4.558 4.420 -0.000 0.000 0.275 68 P C -0.501 176.457 177.300 -0.569 0.000 1.310 68 P CA 0.515 63.330 63.100 -0.475 0.000 0.904 68 P CB 1.208 32.695 31.700 -0.354 0.000 1.381 69 D N 0.100 119.859 120.400 -1.068 0.000 2.541 69 D HA 0.184 4.827 4.640 0.004 0.000 0.276 69 D C 0.750 176.862 176.300 -0.312 0.000 1.190 69 D CA -0.364 53.262 54.000 -0.623 0.000 1.095 69 D CB 0.884 41.459 40.800 -0.375 0.000 1.173 69 D HN -0.086 8.284 8.370 -0.000 0.000 0.604 70 E N -0.753 119.447 120.200 -0.001 0.000 2.511 70 E HA 0.067 4.420 4.350 0.004 0.000 0.209 70 E C -0.211 176.475 176.600 0.143 0.000 0.986 70 E CA -0.097 56.399 56.400 0.160 0.000 0.974 70 E CB 0.293 30.059 29.700 0.109 0.000 1.030 70 E HN 0.145 8.505 8.360 -0.000 0.000 0.490 71 N N 1.759 120.601 118.700 0.237 0.000 3.027 71 N HA -0.035 4.707 4.740 0.004 0.000 0.309 71 N C 1.034 176.531 175.510 -0.022 0.000 1.222 71 N CA -0.003 53.115 53.050 0.113 0.000 1.187 71 N CB 0.102 38.656 38.487 0.112 0.000 1.458 71 N HN 0.204 8.584 8.380 -0.000 0.000 0.535 72 R N 0.136 120.467 120.500 -0.282 0.000 2.127 72 R HA -0.127 4.215 4.340 0.004 0.000 0.238 72 R C 1.015 177.237 176.300 -0.129 0.000 1.134 72 R CA 1.391 57.137 56.100 -0.590 0.000 0.975 72 R CB -0.160 29.416 30.300 -1.206 0.000 0.865 72 R HN 0.403 8.673 8.270 -0.000 0.000 0.447 73 E N 0.730 120.875 120.200 -0.091 0.000 2.028 73 E HA -0.216 4.137 4.350 0.004 0.000 0.191 73 E C 1.984 178.554 176.600 -0.050 0.000 0.988 73 E CA 1.489 57.861 56.400 -0.046 0.000 0.799 73 E CB -0.087 29.593 29.700 -0.034 0.000 0.755 73 E HN 0.468 8.828 8.360 -0.000 0.000 0.447 74 E N 0.522 120.689 120.200 -0.056 0.000 2.058 74 E HA -0.214 4.138 4.350 0.004 0.000 0.194 74 E C 1.618 178.156 176.600 -0.103 0.000 0.997 74 E CA 1.448 57.803 56.400 -0.075 0.000 0.801 74 E CB -0.251 29.403 29.700 -0.077 0.000 0.746 74 E HN 0.318 8.678 8.360 -0.000 0.000 0.450 75 W N 1.109 122.209 121.300 -0.333 0.000 2.301 75 W HA -0.312 4.350 4.660 0.004 0.000 0.325 75 W C 2.202 178.649 176.519 -0.120 0.000 1.250 75 W CA 2.881 60.020 57.345 -0.342 0.000 1.261 75 W CB -0.952 28.229 29.460 -0.466 0.000 1.157 75 W HN 0.129 8.309 8.180 -0.000 0.000 0.473 76 A N -0.134 122.441 122.820 -0.409 0.000 1.883 76 A HA -0.236 4.087 4.320 0.004 0.000 0.217 76 A C 1.956 179.302 177.584 -0.396 0.000 1.186 76 A CA 2.845 54.496 52.037 -0.643 0.000 0.624 76 A CB -1.540 17.314 19.000 -0.243 0.000 0.822 76 A HN 0.375 8.525 8.150 -0.000 0.000 0.444 77 T N 0.068 114.499 114.554 -0.206 0.000 2.699 77 T HA -0.139 4.213 4.350 0.004 0.000 0.268 77 T C 1.765 176.444 174.700 -0.035 0.000 1.036 77 T CA 1.738 63.780 62.100 -0.097 0.000 1.147 77 T CB -0.146 68.691 68.868 -0.052 0.000 0.862 77 T HN 0.386 8.626 8.240 -0.000 0.000 0.446 78 K N 0.772 121.120 120.400 -0.086 0.000 2.379 78 K HA 0.351 4.673 4.320 0.004 0.000 0.194 78 K C 2.412 178.996 176.600 -0.026 0.000 1.031 78 K CA 0.521 56.824 56.287 0.027 0.000 1.037 78 K CB -0.211 32.278 32.500 -0.017 0.000 0.824 78 K HN 0.324 8.574 8.250 -0.000 0.000 0.516 79 A N 1.230 123.887 122.820 -0.272 0.000 1.978 79 A HA -0.112 4.211 4.320 0.004 0.000 0.220 79 A C 2.267 179.739 177.584 -0.187 0.000 1.170 79 A CA 1.264 53.114 52.037 -0.312 0.000 0.636 79 A CB -0.571 18.009 19.000 -0.701 0.000 0.810 79 A HN 0.047 8.197 8.150 -0.000 0.000 0.448 80 V N -1.166 118.620 119.914 -0.214 0.000 2.867 80 V HA -0.145 3.977 4.120 0.004 0.000 0.260 80 V C 1.061 176.922 176.094 -0.388 0.000 1.099 80 V CA 0.990 63.116 62.300 -0.290 0.000 1.122 80 V CB -1.028 30.567 31.823 -0.380 0.000 0.708 80 V HN 0.568 8.758 8.190 -0.000 0.000 0.490 84 Q N 1.080 120.711 119.800 -0.282 0.000 2.286 84 Q HA 0.358 4.701 4.340 0.004 0.000 0.290 84 Q C 1.331 177.327 176.000 -0.006 0.000 1.049 84 Q CA 2.373 58.109 55.803 -0.112 0.000 0.923 84 Q CB 0.517 29.210 28.738 -0.074 0.000 1.183 84 Q HN 0.917 9.187 8.270 -0.000 0.000 0.383 85 G N 2.665 111.511 108.800 0.076 0.000 2.258 85 G HA2 -0.223 3.740 3.960 0.004 0.000 0.233 85 G HA3 -0.223 3.740 3.960 0.004 0.000 0.233 85 G C -0.577 174.500 174.900 0.295 0.000 1.006 85 G CA -0.105 45.099 45.100 0.173 0.000 0.620 85 G HN 0.514 8.804 8.290 -0.000 0.000 0.511 86 W N 1.553 122.828 121.300 -0.042 0.000 2.218 86 W HA 0.692 5.355 4.660 0.004 0.000 0.326 86 W C 0.912 177.423 176.519 -0.013 0.000 1.276 86 W CA -1.269 56.036 57.345 -0.068 0.000 1.210 86 W CB 0.068 29.440 29.460 -0.147 0.000 1.143 86 W HN 0.130 8.310 8.180 -0.000 0.000 0.563 87 I N 3.488 124.170 120.570 0.188 0.000 2.416 87 I HA 0.111 4.284 4.170 0.004 0.000 0.288 87 I C -0.160 176.079 176.117 0.203 0.000 1.051 87 I CA -0.469 60.933 61.300 0.170 0.000 1.375 87 I CB 0.306 38.361 38.000 0.092 0.000 1.407 87 I HN -0.135 8.075 8.210 -0.000 0.000 0.516 88 V N 6.044 126.135 119.914 0.295 0.000 2.378 88 V HA 0.691 4.814 4.120 0.004 0.000 0.288 88 V C 0.422 176.875 176.094 0.598 0.000 1.016 88 V CA -0.379 62.172 62.300 0.417 0.000 0.840 88 V CB 1.297 33.322 31.823 0.337 0.000 0.994 88 V HN 0.920 9.110 8.190 -0.000 0.000 0.431 89 G N 3.011 112.182 108.800 0.619 0.000 2.574 89 G HA2 0.592 4.554 3.960 0.004 0.000 0.299 89 G HA3 0.592 4.554 3.960 0.004 0.000 0.299 89 G C -2.273 172.873 174.900 0.411 0.000 1.298 89 G CA -0.672 44.798 45.100 0.616 0.000 0.952 89 G HN 0.636 8.926 8.290 -0.000 0.000 0.477 90 W N 2.109 123.278 121.300 -0.218 0.000 2.532 90 W HA 0.454 5.116 4.660 0.004 0.000 0.321 90 W C -0.075 176.304 176.519 -0.234 0.000 1.037 90 W CA -1.663 55.274 57.345 -0.680 0.000 1.220 90 W CB 1.349 29.859 29.460 -1.582 0.000 1.361 90 W HN 0.478 8.658 8.180 -0.000 0.000 0.468 91 N N 6.218 124.669 118.700 -0.415 0.000 2.971 91 N HA -0.077 4.665 4.740 0.004 0.000 0.294 91 N C 1.327 176.239 175.510 -0.996 0.000 1.210 91 N CA 0.156 52.929 53.050 -0.461 0.000 1.157 91 N CB 0.282 38.574 38.487 -0.326 0.000 1.450 91 N HN 0.684 9.064 8.380 -0.000 0.000 0.527 92 K N 1.952 121.562 120.400 -1.317 0.000 2.103 92 K HA -0.179 4.143 4.320 0.004 0.000 0.207 92 K C 1.733 177.839 176.600 -0.823 0.000 1.048 92 K CA 1.456 56.698 56.287 -1.743 0.000 0.930 92 K CB -0.021 31.786 32.500 -1.155 0.000 0.716 92 K HN 0.505 8.755 8.250 -0.000 0.000 0.444 93 A N 0.246 122.775 122.820 -0.486 0.000 2.024 93 A HA -0.027 4.296 4.320 0.004 0.000 0.220 93 A C 1.734 179.173 177.584 -0.242 0.000 1.164 93 A CA 1.681 53.553 52.037 -0.275 0.000 0.643 93 A CB -0.911 17.992 19.000 -0.162 0.000 0.806 93 A HN 0.652 8.802 8.150 -0.000 0.000 0.451 94 G N -0.180 108.440 108.800 -0.301 0.000 2.168 94 G HA2 -0.372 3.590 3.960 0.004 0.000 0.263 94 G HA3 -0.372 3.590 3.960 0.004 0.000 0.263 94 G C 0.465 175.264 174.900 -0.169 0.000 0.977 94 G CA 1.142 46.106 45.100 -0.226 0.000 0.659 94 G HN 0.791 9.081 8.290 -0.000 0.000 0.533 95 D N 0.213 120.527 120.400 -0.144 0.000 2.277 95 D HA 0.051 4.693 4.640 0.004 0.000 0.208 95 D C 2.328 178.559 176.300 -0.114 0.000 0.962 95 D CA 0.707 54.646 54.000 -0.101 0.000 0.865 95 D CB -0.350 40.417 40.800 -0.056 0.000 0.939 95 D HN 0.480 8.850 8.370 -0.000 0.000 0.510 96 I N 0.180 120.652 120.570 -0.165 0.000 2.208 96 I HA -0.241 3.932 4.170 0.004 0.000 0.245 96 I C 2.578 178.575 176.117 -0.201 0.000 1.097 96 I CA 0.998 62.173 61.300 -0.209 0.000 1.363 96 I CB -0.045 37.739 38.000 -0.361 0.000 1.051 96 I HN -0.075 8.135 8.210 -0.000 0.000 0.413 97 R N 0.356 120.738 120.500 -0.198 0.000 2.055 97 R HA -0.067 4.276 4.340 0.004 0.000 0.226 97 R C 2.441 178.667 176.300 -0.124 0.000 1.135 97 R CA 2.038 58.039 56.100 -0.165 0.000 0.959 97 R CB -1.402 28.801 30.300 -0.162 0.000 0.854 97 R HN 0.456 8.726 8.270 -0.000 0.000 0.431 98 T N -0.767 113.720 114.554 -0.111 0.000 2.915 98 T HA -0.054 4.299 4.350 0.004 0.000 0.269 98 T C 1.678 176.331 174.700 -0.079 0.000 1.071 98 T CA 0.902 62.950 62.100 -0.085 0.000 1.132 98 T CB -0.052 68.771 68.868 -0.075 0.000 0.878 98 T HN 0.210 8.450 8.240 -0.000 0.000 0.479 99 R N 0.446 120.894 120.500 -0.086 0.000 2.362 99 R HA 0.283 4.625 4.340 0.004 0.000 0.227 99 R C 0.498 176.740 176.300 -0.097 0.000 0.905 99 R CA 0.102 56.153 56.100 -0.081 0.000 1.067 99 R CB 0.029 30.287 30.300 -0.070 0.000 1.078 99 R HN 0.432 8.702 8.270 -0.000 0.000 0.516 100 Q N 0.999 120.731 119.800 -0.113 0.000 2.463 100 Q HA -0.179 4.163 4.340 0.004 0.000 0.299 100 Q C 0.110 176.014 176.000 -0.160 0.000 1.353 100 Q CA 0.163 55.890 55.803 -0.127 0.000 0.828 100 Q CB -1.468 27.209 28.738 -0.102 0.000 1.157 100 Q HN 0.481 8.751 8.270 -0.000 0.000 0.436 101 L N -0.556 120.562 121.223 -0.175 0.000 2.093 101 L HA -0.034 4.308 4.340 0.004 0.000 0.208 101 L C 0.529 177.080 176.870 -0.532 0.000 1.085 101 L CA 1.239 55.919 54.840 -0.268 0.000 0.755 101 L CB -0.075 41.897 42.059 -0.145 0.000 0.904 101 L HN 0.363 8.593 8.230 -0.000 0.000 0.435 102 Y N -1.651 118.437 120.300 -0.353 0.000 2.499 102 Y HA 0.238 4.790 4.550 0.004 0.000 0.347 102 Y C -0.233 175.486 175.900 -0.301 0.000 0.987 102 Y CA -1.428 56.428 58.100 -0.408 0.000 1.044 102 Y CB 1.276 39.235 38.460 -0.834 0.000 1.245 102 Y HN -0.224 8.056 8.280 -0.000 0.000 0.461 103 D N 2.977 123.387 120.400 0.016 0.000 2.470 103 D HA 0.193 4.836 4.640 0.004 0.000 0.226 103 D C -0.633 175.662 176.300 -0.007 0.000 1.196 103 D CA 0.213 54.211 54.000 -0.003 0.000 0.979 103 D CB -0.123 40.697 40.800 0.034 0.000 1.059 103 D HN 0.426 8.796 8.370 -0.000 0.000 0.515 104 I N 4.772 125.272 120.570 -0.116 0.000 2.224 104 I HA 0.157 4.329 4.170 0.004 0.000 0.293 104 I C 1.702 177.777 176.117 -0.071 0.000 1.155 104 I CA -0.360 60.859 61.300 -0.135 0.000 1.297 104 I CB 0.360 38.176 38.000 -0.306 0.000 1.487 104 I HN 0.170 8.380 8.210 -0.000 0.000 0.564 105 R N 3.636 124.119 120.500 -0.027 0.000 2.193 105 R HA 0.147 4.489 4.340 0.004 0.000 0.229 105 R C 0.604 176.895 176.300 -0.016 0.000 1.110 105 R CA 0.619 56.708 56.100 -0.019 0.000 0.988 105 R CB -0.086 30.210 30.300 -0.006 0.000 0.871 105 R HN 0.635 8.905 8.270 -0.000 0.000 0.458 106 A N -0.016 122.795 122.820 -0.015 0.000 2.544 106 A HA 0.388 4.710 4.320 0.004 0.000 0.291 106 A C -1.063 176.515 177.584 -0.010 0.000 1.055 106 A CA -0.793 51.242 52.037 -0.004 0.000 0.651 106 A CB 1.285 20.289 19.000 0.006 0.000 1.296 106 A HN 0.096 8.246 8.150 -0.000 0.000 0.431 107 T N 0.509 115.064 114.554 0.003 0.000 2.792 107 T HA 0.807 5.160 4.350 0.004 0.000 0.280 107 T C -2.837 171.858 174.700 -0.007 0.000 0.990 107 T CA -1.768 60.324 62.100 -0.013 0.000 0.960 107 T CB 1.589 70.479 68.868 0.037 0.000 0.939 107 T HN 0.502 8.742 8.240 -0.000 0.000 0.439 108 P HA 0.422 4.842 4.420 -0.000 0.000 0.281 108 P C -0.757 176.422 177.300 -0.202 0.000 1.249 108 P CA -0.327 62.579 63.100 -0.324 0.000 0.810 108 P CB 0.986 32.340 31.700 -0.577 0.000 1.008 109 T N 2.523 116.981 114.554 -0.160 0.000 2.824 109 T HA 0.600 4.952 4.350 0.004 0.000 0.282 109 T C 0.034 174.768 174.700 0.057 0.000 0.993 109 T CA -0.215 61.891 62.100 0.009 0.000 0.967 109 T CB 0.576 69.535 68.868 0.152 0.000 0.960 109 T HN 0.206 8.446 8.240 -0.000 0.000 0.441 110 I N 2.695 123.281 120.570 0.027 0.000 2.509 110 I HA 0.501 4.674 4.170 0.004 0.000 0.293 110 I C -1.152 175.033 176.117 0.114 0.000 1.020 110 I CA -0.844 60.479 61.300 0.038 0.000 1.088 110 I CB 1.694 39.650 38.000 -0.073 0.000 1.267 110 I HN 0.618 8.828 8.210 -0.000 0.000 0.430 111 Y N 5.339 125.645 120.300 0.011 0.000 2.462 111 Y HA 0.595 5.148 4.550 0.005 0.000 0.346 111 Y C -0.697 175.206 175.900 0.005 0.000 0.976 111 Y CA -1.094 57.039 58.100 0.054 0.000 1.044 111 Y CB 2.179 40.731 38.460 0.154 0.000 1.230 111 Y HN 0.327 8.607 8.280 -0.000 0.000 0.455 112 L N 4.785 126.082 121.223 0.123 0.000 2.282 112 L HA 0.593 4.935 4.340 0.004 0.000 0.288 112 L C -1.314 175.625 176.870 0.114 0.000 1.033 112 L CA -0.408 54.475 54.840 0.073 0.000 0.807 112 L CB 0.631 42.675 42.059 -0.026 0.000 1.209 112 L HN 0.509 8.739 8.230 -0.000 0.000 0.423 113 L N 3.433 124.733 121.223 0.129 0.000 2.333 113 L HA 0.582 4.924 4.340 0.004 0.000 0.269 113 L C -0.332 176.610 176.870 0.121 0.000 1.010 113 L CA -1.088 53.824 54.840 0.119 0.000 0.818 113 L CB 1.710 43.828 42.059 0.098 0.000 1.306 113 L HN 0.633 8.863 8.230 -0.000 0.000 0.430 114 D N 0.844 121.274 120.400 0.051 0.000 2.496 114 D HA 0.135 4.777 4.640 0.004 0.000 0.283 114 D C 1.211 177.429 176.300 -0.137 0.000 1.214 114 D CA -0.042 53.912 54.000 -0.076 0.000 1.089 114 D CB 0.316 41.088 40.800 -0.047 0.000 1.141 114 D HN 0.530 8.900 8.370 -0.000 0.000 0.580 115 G N -1.214 107.462 108.800 -0.206 0.000 2.443 115 G HA2 -0.208 3.754 3.960 0.004 0.000 0.219 115 G HA3 -0.208 3.754 3.960 0.004 0.000 0.219 115 G C 1.483 176.338 174.900 -0.076 0.000 1.131 115 G CA 0.136 45.143 45.100 -0.155 0.000 0.775 115 G HN 0.394 8.684 8.290 -0.000 0.000 0.547 116 R N -0.332 120.137 120.500 -0.053 0.000 2.334 116 R HA 0.130 4.473 4.340 0.004 0.000 0.220 116 R C 0.471 176.765 176.300 -0.010 0.000 0.917 116 R CA -0.143 55.942 56.100 -0.026 0.000 1.073 116 R CB 0.229 30.519 30.300 -0.016 0.000 1.056 116 R HN -0.077 8.193 8.270 -0.000 0.000 0.506 117 K N 0.110 120.507 120.400 -0.006 0.000 3.230 117 K HA -0.207 4.116 4.320 0.004 0.000 0.285 117 K C -0.249 176.378 176.600 0.045 0.000 1.196 117 K CA 0.729 57.029 56.287 0.022 0.000 0.838 117 K CB -1.679 30.831 32.500 0.016 0.000 1.262 117 K HN 0.356 8.606 8.250 -0.000 0.000 0.492 118 R N 0.324 120.846 120.500 0.036 0.000 2.490 118 R HA 0.317 4.659 4.340 0.004 0.000 0.280 118 R C -0.084 176.265 176.300 0.080 0.000 1.077 118 R CA -0.431 55.699 56.100 0.050 0.000 1.065 118 R CB 0.849 31.170 30.300 0.034 0.000 1.003 118 R HN -0.048 8.222 8.270 -0.000 0.000 0.470 119 V N 7.994 127.973 119.914 0.108 0.000 2.421 119 V HA 0.020 4.142 4.120 0.004 0.000 0.271 119 V C 1.311 177.457 176.094 0.086 0.000 1.031 119 V CA 0.324 62.718 62.300 0.155 0.000 1.032 119 V CB -0.010 31.951 31.823 0.229 0.000 1.009 119 V HN 0.853 9.043 8.190 -0.000 0.000 0.477 120 I N 2.882 123.480 120.570 0.047 0.000 3.526 120 I HA 0.368 4.540 4.170 0.004 0.000 0.294 120 I C 0.342 176.396 176.117 -0.105 0.000 1.229 120 I CA 0.626 61.903 61.300 -0.037 0.000 1.408 120 I CB 0.334 38.286 38.000 -0.079 0.000 1.127 120 I HN 0.296 8.506 8.210 -0.000 0.000 0.439 121 L N 2.535 123.708 121.223 -0.084 0.000 2.381 121 L HA 0.498 4.840 4.340 0.004 0.000 0.274 121 L C -0.700 176.113 176.870 -0.095 0.000 0.988 121 L CA -0.640 54.142 54.840 -0.098 0.000 0.824 121 L CB 2.183 44.167 42.059 -0.125 0.000 1.263 121 L HN 0.085 8.315 8.230 -0.000 0.000 0.410 122 K N 2.772 123.072 120.400 -0.166 0.000 2.235 122 K HA 0.216 4.538 4.320 0.004 0.000 0.266 122 K C -0.124 176.164 176.600 -0.520 0.000 0.980 122 K CA -0.350 55.690 56.287 -0.411 0.000 0.849 122 K CB 1.033 33.421 32.500 -0.186 0.000 1.098 122 K HN 0.524 8.774 8.250 -0.000 0.000 0.445 123 D N 2.361 122.201 120.400 -0.932 0.000 2.740 123 D HA -0.182 4.461 4.640 0.004 0.000 0.231 123 D C -0.846 175.336 176.300 -0.197 0.000 1.194 123 D CA 1.266 54.996 54.000 -0.449 0.000 0.673 123 D CB -0.655 39.982 40.800 -0.272 0.000 0.995 123 D HN 0.645 9.015 8.370 -0.000 0.000 0.411 124 T N -0.876 113.589 114.554 -0.147 0.000 2.893 124 T HA 0.734 5.086 4.350 0.004 0.000 0.279 124 T C 0.188 174.920 174.700 0.054 0.000 0.991 124 T CA 0.044 62.122 62.100 -0.037 0.000 0.950 124 T CB 1.341 70.191 68.868 -0.030 0.000 1.223 124 T HN 0.113 8.353 8.240 -0.000 0.000 0.585 128 Q N 0.745 120.631 119.800 0.145 0.000 2.119 128 Q HA 0.003 4.345 4.340 0.004 0.000 0.201 128 Q C 2.003 178.119 176.000 0.194 0.000 0.972 128 Q CA 1.112 57.001 55.803 0.143 0.000 0.847 128 Q CB 0.110 28.913 28.738 0.108 0.000 0.903 128 Q HN 0.238 8.508 8.270 -0.000 0.000 0.433 129 L N 0.126 121.490 121.223 0.234 0.000 1.994 129 L HA -0.240 4.103 4.340 0.004 0.000 0.208 129 L C 2.286 179.401 176.870 0.409 0.000 1.071 129 L CA 1.108 56.124 54.840 0.292 0.000 0.745 129 L CB -0.329 41.936 42.059 0.344 0.000 0.892 129 L HN 0.260 8.490 8.230 -0.000 0.000 0.431 130 I N -0.091 120.724 120.570 0.408 0.000 2.127 130 I HA -0.370 3.802 4.170 0.004 0.000 0.241 130 I C 2.242 178.446 176.117 0.146 0.000 1.075 130 I CA 1.880 63.314 61.300 0.223 0.000 1.334 130 I CB -0.340 37.637 38.000 -0.039 0.000 1.040 130 I HN 0.339 8.549 8.210 -0.000 0.000 0.405 131 D N -0.147 120.329 120.400 0.126 0.000 2.104 131 D HA -0.303 4.339 4.640 0.004 0.000 0.194 131 D C 2.157 178.520 176.300 0.104 0.000 0.994 131 D CA 1.579 55.633 54.000 0.089 0.000 0.830 131 D CB -0.198 40.657 40.800 0.091 0.000 0.959 131 D HN 0.402 8.772 8.370 -0.000 0.000 0.452 132 Y N 0.139 120.474 120.300 0.059 0.000 2.200 132 Y HA 0.014 4.566 4.550 0.003 0.000 0.290 132 Y C 1.859 177.764 175.900 0.008 0.000 1.137 132 Y CA 1.305 59.427 58.100 0.036 0.000 1.163 132 Y CB -0.020 38.460 38.460 0.033 0.000 0.988 132 Y HN 0.023 8.303 8.280 -0.000 0.000 0.518 133 L N -0.783 120.533 121.223 0.155 0.000 2.375 133 L HA 0.062 4.404 4.340 0.004 0.000 0.215 133 L C 2.414 179.291 176.870 0.012 0.000 1.108 133 L CA 0.701 55.565 54.840 0.040 0.000 0.830 133 L CB -0.347 41.757 42.059 0.075 0.000 0.959 133 L HN 0.287 8.517 8.230 -0.000 0.000 0.457 134 A N -0.493 122.347 122.820 0.032 0.000 1.997 134 A HA 0.047 4.369 4.320 0.004 0.000 0.212 134 A C 1.493 179.046 177.584 -0.052 0.000 1.178 134 A CA 0.788 52.817 52.037 -0.014 0.000 0.698 134 A CB -0.531 18.451 19.000 -0.030 0.000 0.842 134 A HN 0.388 8.538 8.150 -0.000 0.000 0.458 135 T N 0.000 114.508 114.554 -0.076 0.000 3.816 135 T HA 0.000 4.352 4.350 0.004 0.000 0.228 135 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 135 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 135 T HN 0.000 8.240 8.240 -0.000 0.000 0.658