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 2e4j_1_A DATA FIRST_RESID 23 DATA SEQUENCE GSQGHDTVQP NFQQDKFLGR WYSAGLASNS SWFREKKAVL YMCKTVVAPS DATA SEQUENCE TEGGLNLTST FLRKNQAETK IMVLQPAGAP GHYTYSSPHS GSIHSVSVVE DATA SEQUENCE ANYDEYALLF SRGTKGPGQD FRMATLYSRT QTLKDELKEK FTTFSKAQGL DATA SEQUENCE TEEDIVFLPQ PDKAIQE 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 23 G C 0.000 174.885 174.900 -0.025 0.000 0.946 23 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 24 S N 1.862 117.547 115.700 -0.025 0.000 2.400 24 S HA 0.238 4.684 4.470 -0.039 0.000 0.295 24 S C -0.829 173.740 174.600 -0.052 0.000 1.113 24 S CA -0.026 58.154 58.200 -0.035 0.000 1.064 24 S CB 0.362 63.550 63.200 -0.020 0.000 0.990 24 S HN -0.008 8.290 8.310 -0.020 0.000 0.502 25 Q N 2.920 122.670 119.800 -0.085 0.000 2.617 25 Q HA 0.191 4.468 4.340 -0.106 0.000 0.270 25 Q C -1.602 174.295 176.000 -0.170 0.000 0.967 25 Q CA -0.061 55.678 55.803 -0.108 0.000 0.887 25 Q CB 1.241 29.936 28.738 -0.071 0.000 1.516 25 Q HN 0.342 8.558 8.270 -0.091 0.000 0.395 26 G N 0.715 109.384 108.800 -0.219 0.000 2.345 26 G HA2 0.032 3.909 3.960 -0.138 0.000 0.285 26 G HA3 0.032 3.779 3.960 -0.355 0.000 0.285 26 G C -1.290 173.473 174.900 -0.228 0.000 1.297 26 G CA 0.309 45.253 45.100 -0.260 0.000 0.875 26 G HN 0.046 8.232 8.290 -0.173 0.000 0.506 27 H N -1.528 117.537 119.070 -0.008 0.000 4.891 27 H HA -0.558 3.973 4.556 -0.041 0.000 0.059 27 H C 0.070 175.354 175.328 -0.075 0.000 0.587 27 H CA 1.557 57.581 56.048 -0.039 0.000 0.970 27 H CB -1.159 28.599 29.762 -0.006 0.000 0.535 27 H HN 0.434 8.705 8.280 -0.015 0.000 0.802 28 D N -0.177 120.254 120.400 0.053 0.000 2.190 28 D HA -0.168 4.363 4.640 -0.181 0.000 0.200 28 D C 0.678 176.893 176.300 -0.142 0.000 0.992 28 D CA 1.686 55.605 54.000 -0.135 0.000 0.854 28 D CB 0.185 40.861 40.800 -0.207 0.000 0.936 28 D HN 0.280 8.635 8.370 0.080 0.063 0.462 29 T N -3.679 110.833 114.554 -0.070 0.000 2.640 29 T HA -0.100 4.213 4.350 -0.061 0.000 0.316 29 T C -0.112 174.573 174.700 -0.026 0.000 1.036 29 T CA 0.398 62.469 62.100 -0.048 0.000 1.009 29 T CB 0.806 69.656 68.868 -0.031 0.000 1.017 29 T HN -0.487 7.702 8.240 -0.052 0.020 0.530 30 V N -7.927 111.981 119.914 -0.010 0.000 2.630 30 V HA 0.507 4.765 4.120 -0.034 -0.158 0.305 30 V C -0.258 175.847 176.094 0.018 0.000 1.046 30 V CA -2.789 59.503 62.300 -0.014 0.000 0.934 30 V CB 2.503 34.320 31.823 -0.010 0.000 1.003 30 V HN -0.052 8.137 8.190 -0.001 0.000 0.451 31 Q N 4.755 124.575 119.800 0.035 0.000 2.263 31 Q HA 0.131 4.521 4.340 0.082 0.000 0.270 31 Q C -1.417 174.648 176.000 0.109 0.000 1.104 31 Q CA -1.363 54.497 55.803 0.096 0.000 0.909 31 Q CB -0.126 28.720 28.738 0.179 0.000 1.214 31 Q HN 0.024 8.296 8.270 0.004 0.000 0.400 32 P HA -0.091 4.365 4.420 0.060 0.000 0.268 32 P C -1.429 175.923 177.300 0.087 0.000 1.205 32 P CA 0.037 63.177 63.100 0.067 0.000 0.771 32 P CB 0.338 32.063 31.700 0.042 0.000 0.858 33 N N -1.758 116.994 118.700 0.086 0.000 2.482 33 N HA -0.360 4.429 4.740 0.083 0.000 0.288 33 N C -1.856 173.728 175.510 0.124 0.000 1.319 33 N CA 0.714 53.814 53.050 0.083 0.000 0.671 33 N CB -0.453 38.057 38.487 0.039 0.000 0.911 33 N HN 0.028 8.452 8.380 0.074 0.000 0.531 34 F N 1.407 121.366 119.950 0.015 0.000 2.508 34 F HA 0.175 4.731 4.527 0.048 0.000 0.325 34 F C -0.920 174.914 175.800 0.058 0.000 1.090 34 F CA -0.519 57.496 58.000 0.026 0.000 0.945 34 F CB 2.234 41.218 39.000 -0.028 0.000 1.156 34 F HN -0.412 8.035 8.300 0.244 0.000 0.463 35 Q N 5.073 124.811 119.800 -0.104 0.000 2.347 35 Q HA 0.265 4.728 4.340 0.205 0.000 0.265 35 Q C 0.083 176.236 176.000 0.256 0.000 1.024 35 Q CA -0.969 54.895 55.803 0.101 0.000 0.731 35 Q CB 1.387 30.113 28.738 -0.019 0.000 1.245 35 Q HN 0.280 8.084 8.270 -0.776 0.000 0.472 36 Q N 4.850 124.906 119.800 0.427 0.000 2.170 36 Q HA -0.340 4.407 4.340 0.678 0.000 0.203 36 Q C 1.613 177.766 176.000 0.256 0.000 0.976 36 Q CA 3.569 59.623 55.803 0.418 0.000 0.858 36 Q CB -0.054 28.811 28.738 0.213 0.000 0.907 36 Q HN 0.642 9.139 8.270 0.378 0.000 0.433 37 D N -1.251 119.234 120.400 0.142 0.000 2.265 37 D HA -0.189 4.488 4.640 0.061 0.000 0.208 37 D C 1.219 177.525 176.300 0.010 0.000 0.977 37 D CA 2.523 56.560 54.000 0.062 0.000 0.871 37 D CB -0.569 40.249 40.800 0.030 0.000 0.925 37 D HN 0.301 8.731 8.370 0.140 0.024 0.485 38 K N -3.070 117.304 120.400 -0.043 0.000 2.305 38 K HA -0.006 4.168 4.320 -0.242 0.000 0.199 38 K C 0.715 177.033 176.600 -0.470 0.000 1.047 38 K CA 0.739 56.822 56.287 -0.339 0.000 0.976 38 K CB 0.680 32.803 32.500 -0.629 0.000 0.765 38 K HN -0.395 7.724 8.250 0.056 0.164 0.474 39 F N -4.162 115.804 119.950 0.027 0.000 2.698 39 F HA 0.109 4.879 4.527 0.404 0.000 0.304 39 F C -0.322 175.477 175.800 -0.000 0.000 1.108 39 F CA -1.178 56.874 58.000 0.087 0.000 1.263 39 F CB 0.244 39.105 39.000 -0.231 0.000 1.013 39 F HN -0.565 7.764 8.300 0.333 0.171 0.532 40 L N -0.748 120.576 121.223 0.168 0.000 2.473 40 L HA -0.074 4.279 4.340 0.022 0.000 0.268 40 L C 0.096 177.075 176.870 0.182 0.000 1.215 40 L CA 1.135 56.035 54.840 0.099 0.000 0.823 40 L CB 0.957 43.056 42.059 0.067 0.000 1.099 40 L HN -0.607 7.537 8.230 0.135 0.167 0.483 41 G N 1.232 110.115 108.800 0.138 0.000 2.384 41 G HA2 -0.227 3.800 3.960 0.112 0.000 0.204 41 G HA3 -0.227 3.848 3.960 0.191 0.000 0.204 41 G C -2.732 172.314 174.900 0.244 0.000 1.237 41 G CA -0.783 44.421 45.100 0.173 0.000 1.060 41 G HN -0.333 8.001 8.290 0.072 0.000 0.514 42 R N 0.490 121.125 120.500 0.226 0.000 2.357 42 R HA 0.247 4.722 4.340 0.225 0.000 0.296 42 R C -0.670 175.771 176.300 0.235 0.000 1.052 42 R CA -0.062 56.172 56.100 0.223 0.000 0.988 42 R CB 0.580 30.979 30.300 0.165 0.000 1.025 42 R HN 0.073 8.437 8.270 0.157 0.000 0.469 43 W N 3.603 124.853 121.300 -0.083 0.000 2.900 43 W HA 0.242 4.636 4.660 -0.444 0.000 0.336 43 W C -2.013 174.551 176.519 0.075 0.000 1.064 43 W CA -0.675 56.563 57.345 -0.179 0.000 1.237 43 W CB 2.604 31.957 29.460 -0.179 0.000 1.391 43 W HN 0.251 8.632 8.180 0.336 0.000 0.468 44 Y N 0.740 121.195 120.300 0.260 0.000 2.314 44 Y HA 0.327 5.121 4.550 0.221 -0.111 0.334 44 Y C 0.601 176.695 175.900 0.324 0.000 1.266 44 Y CA -1.710 56.528 58.100 0.230 0.000 1.391 44 Y CB 0.738 39.264 38.460 0.110 0.000 1.306 44 Y HN 0.200 7.988 8.280 -0.820 0.000 0.558 45 S N -0.127 115.782 115.700 0.349 0.000 2.568 45 S HA 0.162 4.742 4.470 0.085 -0.059 0.302 45 S C -1.560 173.014 174.600 -0.043 0.000 1.082 45 S CA -1.771 56.485 58.200 0.093 0.000 1.009 45 S CB 1.789 64.971 63.200 -0.031 0.000 1.069 45 S HN -0.198 8.306 8.310 0.325 0.000 0.500 46 A N 1.724 124.374 122.820 -0.285 0.000 2.822 46 A HA 0.089 4.307 4.320 -0.315 -0.087 0.208 46 A C -2.662 174.157 177.584 -1.275 0.000 1.653 46 A CA 0.271 52.042 52.037 -0.443 0.000 1.521 46 A CB 0.789 19.691 19.000 -0.163 0.000 1.031 46 A HN -0.046 7.864 8.150 -0.400 0.000 0.756 47 G N -2.595 105.407 108.800 -1.329 0.000 2.378 47 G HA2 0.191 2.113 3.960 -3.396 0.000 0.306 47 G HA3 0.191 3.030 3.960 -1.868 0.000 0.306 47 G C -3.438 170.757 174.900 -1.175 0.000 1.413 47 G CA 0.677 44.570 45.100 -2.012 0.000 1.123 47 G HN -0.622 7.158 8.290 -0.850 0.000 0.587 48 L N 3.624 124.352 121.223 -0.826 0.000 2.565 48 L HA 0.603 5.178 4.340 0.017 -0.225 0.261 48 L C -2.866 174.168 176.870 0.274 0.000 0.932 48 L CA -0.124 54.639 54.840 -0.129 0.000 0.878 48 L CB 4.979 46.921 42.059 -0.195 0.000 1.333 48 L HN -0.571 7.139 8.230 -0.867 0.000 0.409 49 A N 4.667 127.679 122.820 0.320 0.000 2.304 49 A HA 0.660 5.085 4.320 0.140 -0.022 0.314 49 A C -1.799 175.739 177.584 -0.077 0.000 1.187 49 A CA -1.123 50.962 52.037 0.080 0.000 0.810 49 A CB 2.142 20.976 19.000 -0.276 0.000 1.183 49 A HN 0.349 8.612 8.150 0.287 0.059 0.487 50 S N 4.006 119.619 115.700 -0.145 0.000 2.626 50 S HA 0.116 4.553 4.470 -0.109 -0.032 0.275 50 S C -0.426 174.067 174.600 -0.178 0.000 1.175 50 S CA -0.674 57.413 58.200 -0.187 0.000 0.982 50 S CB 2.281 65.288 63.200 -0.322 0.000 1.093 50 S HN 0.277 8.344 8.310 -0.141 0.158 0.472 51 N N 5.496 124.148 118.700 -0.081 0.000 2.007 51 N HA -0.244 4.677 4.740 -0.057 -0.215 0.197 51 N C 0.082 175.553 175.510 -0.065 0.000 1.050 51 N CA 2.398 55.419 53.050 -0.048 0.000 0.856 51 N CB 0.482 38.979 38.487 0.016 0.000 1.050 51 N HN 0.159 8.569 8.380 -0.033 -0.050 0.423 52 S N -3.039 112.632 115.700 -0.048 0.000 3.238 52 S HA -0.212 4.239 4.470 -0.031 0.000 0.635 52 S C -1.404 173.178 174.600 -0.030 0.000 2.771 52 S CA 0.657 58.836 58.200 -0.034 0.000 2.973 52 S CB 0.083 63.272 63.200 -0.019 0.000 0.332 52 S HN -0.172 8.129 8.310 -0.015 0.000 1.788 53 S N -2.292 113.389 115.700 -0.032 0.000 3.369 53 S HA 0.077 4.516 4.470 -0.051 0.000 0.251 53 S C -0.756 173.865 174.600 0.035 0.000 1.093 53 S CA 0.363 58.494 58.200 -0.114 0.000 0.952 53 S CB 0.330 63.293 63.200 -0.394 0.000 0.965 53 S HN 0.052 8.382 8.310 0.034 0.000 0.436 54 W N 0.174 121.528 121.300 0.089 0.000 3.223 54 W HA 0.203 4.890 4.660 0.045 0.000 0.389 54 W C 0.992 177.547 176.519 0.060 0.000 1.118 54 W CA -2.598 54.782 57.345 0.057 0.000 1.902 54 W CB -0.342 29.135 29.460 0.028 0.000 1.094 54 W HN -0.189 8.021 8.180 0.051 0.000 0.666 55 F N 1.390 121.422 119.950 0.137 0.000 2.234 55 F HA -0.432 4.125 4.527 0.051 0.000 0.299 55 F C 0.430 176.252 175.800 0.036 0.000 1.087 55 F CA 3.873 61.906 58.000 0.055 0.000 1.340 55 F CB 0.370 39.372 39.000 0.003 0.000 1.031 55 F HN -0.187 8.252 8.300 0.371 0.084 0.500 56 R N -2.252 118.383 120.500 0.226 0.000 2.117 56 R HA -0.438 3.984 4.340 0.137 0.000 0.243 56 R C 1.970 178.283 176.300 0.023 0.000 1.143 56 R CA 3.016 59.189 56.100 0.122 0.000 0.968 56 R CB -1.201 29.168 30.300 0.116 0.000 0.863 56 R HN 0.361 8.775 8.270 0.269 0.018 0.444 57 E N -1.242 118.967 120.200 0.016 0.000 2.409 57 E HA -0.175 4.154 4.350 -0.035 0.000 0.198 57 E C 1.290 177.822 176.600 -0.114 0.000 1.024 57 E CA 1.915 58.290 56.400 -0.042 0.000 0.861 57 E CB -0.240 29.434 29.700 -0.044 0.000 0.788 57 E HN -0.557 7.833 8.360 0.083 0.020 0.521 58 K N -2.085 118.189 120.400 -0.211 0.000 2.367 58 K HA 0.070 4.255 4.320 -0.224 0.000 0.198 58 K C 1.504 177.884 176.600 -0.367 0.000 1.132 58 K CA 1.605 57.696 56.287 -0.327 0.000 0.941 58 K CB 1.037 33.223 32.500 -0.524 0.000 1.052 58 K HN 0.083 7.999 8.250 -0.211 0.207 0.507 59 K N 0.661 120.871 120.400 -0.318 0.000 2.283 59 K HA -0.176 4.001 4.320 -0.238 0.000 0.202 59 K C 2.035 178.552 176.600 -0.139 0.000 1.048 59 K CA 2.378 58.567 56.287 -0.164 0.000 0.948 59 K CB -0.792 31.777 32.500 0.115 0.000 0.742 59 K HN 0.407 8.373 8.250 -0.296 0.107 0.458 60 A N 0.683 123.434 122.820 -0.116 0.000 2.032 60 A HA -0.159 4.127 4.320 -0.056 0.000 0.221 60 A C 0.690 178.205 177.584 -0.115 0.000 1.165 60 A CA 2.558 54.544 52.037 -0.085 0.000 0.645 60 A CB -0.400 18.563 19.000 -0.061 0.000 0.807 60 A HN -0.223 7.817 8.150 -0.116 0.040 0.453 61 V N -9.887 109.908 119.914 -0.198 0.000 2.915 61 V HA 0.344 4.379 4.120 -0.142 0.000 0.364 61 V C -0.553 175.209 176.094 -0.554 0.000 1.354 61 V CA -1.693 60.464 62.300 -0.238 0.000 1.213 61 V CB 0.403 32.148 31.823 -0.129 0.000 1.268 61 V HN -0.773 7.227 8.190 -0.240 0.045 0.557 62 L N 1.226 122.168 121.223 -0.469 0.000 2.640 62 L HA -0.246 3.604 4.340 -0.817 0.000 0.280 62 L C -0.864 175.741 176.870 -0.443 0.000 1.229 62 L CA 1.267 55.783 54.840 -0.541 0.000 0.919 62 L CB 0.628 42.565 42.059 -0.205 0.000 1.168 62 L HN -0.549 7.332 8.230 -0.293 0.174 0.496 63 Y N 0.737 121.049 120.300 0.021 0.000 2.534 63 Y HA 0.024 4.615 4.550 0.068 0.000 0.329 63 Y C -0.948 175.006 175.900 0.090 0.000 1.154 63 Y CA -3.517 54.631 58.100 0.080 0.000 1.192 63 Y CB 1.522 40.087 38.460 0.175 0.000 1.275 63 Y HN -0.547 7.236 8.280 -0.829 0.000 0.491 64 M N 1.038 120.798 119.600 0.267 0.000 2.427 64 M HA -0.065 4.650 4.480 0.142 -0.149 0.345 64 M C -0.361 176.092 176.300 0.255 0.000 1.653 64 M CA 0.278 55.693 55.300 0.192 0.000 1.138 64 M CB -0.405 32.272 32.600 0.129 0.000 1.995 64 M HN 0.623 8.965 8.290 0.264 0.107 0.459 65 C N 9.504 128.939 119.300 0.225 0.000 2.540 65 C HA -0.200 4.469 4.460 0.347 0.000 0.377 65 C C -1.701 173.472 174.990 0.304 0.000 1.274 65 C CA 0.756 59.933 59.018 0.265 0.000 1.718 65 C CB 0.221 28.060 27.740 0.166 0.000 2.391 65 C HN 0.774 9.102 8.230 0.164 0.000 0.565 66 K N 9.621 130.209 120.400 0.315 0.000 2.484 66 K HA 0.423 5.118 4.320 0.376 -0.149 0.226 66 K C -0.831 175.936 176.600 0.280 0.000 1.031 66 K CA -1.288 55.186 56.287 0.312 0.000 1.026 66 K CB 1.275 33.923 32.500 0.248 0.000 1.412 66 K HN 0.628 8.968 8.250 0.326 0.105 0.492 67 T N 7.811 122.556 114.554 0.319 0.000 2.869 67 T HA 0.086 4.697 4.350 0.202 -0.139 0.295 67 T C -1.335 173.441 174.700 0.127 0.000 0.987 67 T CA 0.657 62.890 62.100 0.222 0.000 1.109 67 T CB 1.039 70.061 68.868 0.255 0.000 0.932 67 T HN -0.204 8.284 8.240 0.414 0.000 0.518 68 V N 6.924 126.882 119.914 0.074 0.000 2.409 68 V HA 0.368 4.696 4.120 0.068 -0.167 0.291 68 V C -0.998 175.084 176.094 -0.019 0.000 1.020 68 V CA -2.289 60.039 62.300 0.046 0.000 0.848 68 V CB 1.061 32.920 31.823 0.060 0.000 0.990 68 V HN 0.573 8.706 8.190 0.079 0.103 0.430 69 V N 7.870 127.746 119.914 -0.064 0.000 2.481 69 V HA 0.132 4.188 4.120 -0.107 0.000 0.286 69 V C -1.604 174.460 176.094 -0.050 0.000 1.042 69 V CA -1.432 60.806 62.300 -0.102 0.000 0.928 69 V CB -0.099 31.610 31.823 -0.191 0.000 0.986 69 V HN -0.263 7.898 8.190 -0.049 0.000 0.462 70 A N 4.947 127.737 122.820 -0.050 0.000 2.608 70 A HA 0.430 4.740 4.320 -0.017 0.000 0.292 70 A C -2.961 174.603 177.584 -0.034 0.000 1.066 70 A CA -1.700 50.321 52.037 -0.026 0.000 0.676 70 A CB 2.183 21.177 19.000 -0.010 0.000 1.277 70 A HN -0.344 7.764 8.150 -0.070 0.000 0.413 71 P HA 0.200 4.722 4.420 -0.028 -0.118 0.271 71 P C -1.275 176.013 177.300 -0.021 0.000 1.216 71 P CA -0.647 62.441 63.100 -0.020 0.000 0.771 71 P CB 0.339 32.035 31.700 -0.006 0.000 0.864 72 S N 3.168 118.852 115.700 -0.027 0.000 2.730 72 S HA 0.291 4.748 4.470 -0.021 0.000 0.284 72 S C 0.588 175.178 174.600 -0.017 0.000 1.153 72 S CA -1.654 56.531 58.200 -0.024 0.000 0.995 72 S CB 1.919 65.098 63.200 -0.035 0.000 1.058 72 S HN 0.598 8.808 8.310 -0.032 0.081 0.552 73 T N 1.306 115.851 114.554 -0.016 0.000 2.680 73 T HA -0.102 4.243 4.350 -0.009 0.000 0.314 73 T C 0.852 175.546 174.700 -0.011 0.000 1.045 73 T CA 1.222 63.316 62.100 -0.012 0.000 1.025 73 T CB 0.335 69.196 68.868 -0.011 0.000 1.000 73 T HN 0.511 8.740 8.240 -0.018 0.000 0.535 74 E N -0.820 119.376 120.200 -0.008 0.000 4.179 74 E HA -0.410 3.938 4.350 -0.004 0.000 0.195 74 E C -0.560 176.038 176.600 -0.003 0.000 1.268 74 E CA 1.835 58.231 56.400 -0.006 0.000 2.263 74 E CB -0.615 29.080 29.700 -0.008 0.000 1.863 74 E HN 0.603 8.959 8.360 -0.006 0.000 0.334 75 G N -1.441 107.357 108.800 -0.003 0.000 4.890 75 G HA2 0.047 4.008 3.960 0.003 0.000 0.225 75 G HA3 0.047 4.010 3.960 0.006 0.000 0.225 75 G C -1.758 173.144 174.900 0.003 0.000 2.100 75 G CA -0.129 44.972 45.100 0.002 0.000 0.773 75 G HN 0.003 8.252 8.290 -0.008 0.036 0.279 76 G N -0.195 108.600 108.800 -0.009 0.000 3.262 76 G HA2 0.722 4.680 3.960 -0.003 0.000 0.229 76 G HA3 0.722 4.665 3.960 -0.028 0.000 0.229 76 G C -2.663 172.211 174.900 -0.043 0.000 1.280 76 G CA -1.417 43.671 45.100 -0.020 0.000 0.951 76 G HN -0.559 7.723 8.290 -0.013 0.000 0.589 77 L N -1.232 119.941 121.223 -0.083 0.000 2.362 77 L HA 0.411 4.855 4.340 -0.078 -0.151 0.275 77 L C -2.343 174.473 176.870 -0.091 0.000 0.998 77 L CA -0.833 53.941 54.840 -0.110 0.000 0.820 77 L CB 4.384 46.315 42.059 -0.214 0.000 1.270 77 L HN 0.678 8.743 8.230 -0.093 0.110 0.415 78 N N 5.251 123.913 118.700 -0.063 0.000 2.546 78 N HA 0.217 4.938 4.740 -0.032 0.000 0.238 78 N C -1.818 173.673 175.510 -0.032 0.000 0.984 78 N CA 0.035 53.063 53.050 -0.037 0.000 0.935 78 N CB 1.526 40.000 38.487 -0.022 0.000 1.122 78 N HN 0.845 9.070 8.380 -0.058 0.120 0.510 79 L N 8.392 129.604 121.223 -0.018 0.000 2.255 79 L HA 0.503 5.060 4.340 -0.028 -0.234 0.289 79 L C -1.559 175.335 176.870 0.039 0.000 1.046 79 L CA -1.163 53.673 54.840 -0.005 0.000 0.816 79 L CB 2.412 44.465 42.059 -0.011 0.000 1.197 79 L HN 0.827 8.973 8.230 -0.005 0.081 0.427 80 T N 9.631 124.207 114.554 0.037 0.000 2.733 80 T HA 0.326 4.709 4.350 0.056 0.000 0.294 80 T C -0.473 174.277 174.700 0.084 0.000 0.956 80 T CA -0.238 61.892 62.100 0.051 0.000 0.987 80 T CB 0.114 69.001 68.868 0.031 0.000 0.920 80 T HN 0.526 8.779 8.240 0.022 0.000 0.470 81 S N 7.642 123.412 115.700 0.118 0.000 2.541 81 S HA 0.169 4.762 4.470 0.204 0.000 0.283 81 S C -1.413 173.256 174.600 0.115 0.000 1.196 81 S CA 0.033 58.350 58.200 0.195 0.000 1.062 81 S CB 1.207 64.593 63.200 0.310 0.000 1.009 81 S HN 0.283 8.660 8.310 0.112 0.000 0.502 82 T N 6.676 121.324 114.554 0.157 0.000 3.031 82 T HA 0.682 5.060 4.350 -0.367 -0.248 0.305 82 T C -1.073 173.727 174.700 0.167 0.000 0.985 82 T CA -0.812 61.264 62.100 -0.041 0.000 1.008 82 T CB 1.785 70.640 68.868 -0.023 0.000 1.005 82 T HN -0.086 8.310 8.240 0.260 0.000 0.444 83 F N 5.607 125.549 119.950 -0.013 0.000 2.390 83 F HA 0.572 5.408 4.527 0.117 -0.239 0.361 83 F C -1.436 174.363 175.800 -0.003 0.000 1.124 83 F CA -3.788 54.218 58.000 0.009 0.000 1.149 83 F CB -0.423 38.478 39.000 -0.165 0.000 1.160 83 F HN 0.914 8.595 8.300 -1.031 0.000 0.501 84 L N 4.994 126.350 121.223 0.221 0.000 2.265 84 L HA 0.408 4.791 4.340 0.073 0.000 0.289 84 L C -1.265 175.709 176.870 0.173 0.000 1.033 84 L CA -1.387 53.532 54.840 0.132 0.000 0.814 84 L CB 1.958 44.071 42.059 0.089 0.000 1.203 84 L HN 0.991 9.257 8.230 0.266 0.123 0.423 85 R N 3.951 124.544 120.500 0.155 0.000 2.922 85 R HA 0.469 5.160 4.340 0.145 -0.265 0.256 85 R C -1.145 175.210 176.300 0.093 0.000 1.138 85 R CA -1.855 54.341 56.100 0.161 0.000 0.995 85 R CB 1.728 32.189 30.300 0.270 0.000 1.226 85 R HN -0.260 8.076 8.270 0.110 0.000 0.481 86 K N -0.520 119.927 120.400 0.077 0.000 2.209 86 K HA -0.331 4.074 4.320 0.037 -0.063 0.204 86 K C 0.690 177.317 176.600 0.045 0.000 1.048 86 K CA 2.595 58.911 56.287 0.048 0.000 0.940 86 K CB -0.227 32.296 32.500 0.038 0.000 0.729 86 K HN 0.349 8.650 8.250 0.086 0.000 0.451 87 N N -3.182 115.555 118.700 0.062 0.000 2.143 87 N HA -0.125 4.636 4.740 0.036 0.000 0.190 87 N C -0.342 175.186 175.510 0.030 0.000 1.058 87 N CA 2.054 55.133 53.050 0.048 0.000 0.860 87 N CB 0.500 39.027 38.487 0.066 0.000 1.044 87 N HN -0.197 8.202 8.380 0.088 0.034 0.445 88 Q N -4.313 115.504 119.800 0.028 0.000 2.885 88 Q HA 0.179 4.517 4.340 -0.004 0.000 0.353 88 Q C -2.603 173.379 176.000 -0.030 0.000 0.784 88 Q CA -0.740 55.059 55.803 -0.006 0.000 0.840 88 Q CB 2.336 31.060 28.738 -0.024 0.000 1.306 88 Q HN -0.444 7.857 8.270 0.052 0.000 0.510 89 A N -1.622 121.150 122.820 -0.079 0.000 2.374 89 A HA 0.967 5.471 4.320 -0.129 -0.261 0.317 89 A C -0.936 176.489 177.584 -0.265 0.000 1.094 89 A CA -1.552 50.400 52.037 -0.143 0.000 0.765 89 A CB 2.816 21.754 19.000 -0.103 0.000 1.268 89 A HN 0.192 8.297 8.150 -0.074 0.000 0.438 90 E N 1.606 121.502 120.200 -0.507 0.000 2.218 90 E HA 0.278 4.362 4.350 -0.442 0.000 0.263 90 E C -1.063 174.946 176.600 -0.985 0.000 0.879 90 E CA -1.275 54.685 56.400 -0.732 0.000 0.762 90 E CB 3.135 32.321 29.700 -0.856 0.000 1.166 90 E HN 0.008 8.041 8.360 -0.545 0.000 0.415 91 T N 6.953 121.185 114.554 -0.537 0.000 2.728 91 T HA 0.251 4.532 4.350 -0.394 -0.168 0.296 91 T C -0.635 173.905 174.700 -0.267 0.000 0.940 91 T CA 0.476 62.356 62.100 -0.367 0.000 1.013 91 T CB 0.505 69.263 68.868 -0.183 0.000 0.912 91 T HN 0.288 8.301 8.240 -0.377 0.000 0.484 92 K N 7.416 127.716 120.400 -0.167 0.000 2.123 92 K HA 0.316 4.667 4.320 0.052 0.000 0.248 92 K C -1.619 175.033 176.600 0.087 0.000 0.969 92 K CA -1.658 54.671 56.287 0.070 0.000 0.882 92 K CB 2.367 35.085 32.500 0.363 0.000 1.080 92 K HN 0.930 8.938 8.250 -0.188 0.129 0.441 93 I N 2.847 123.483 120.570 0.110 0.000 2.362 93 I HA 0.116 4.335 4.170 0.081 0.000 0.289 93 I C -2.127 174.088 176.117 0.163 0.000 0.994 93 I CA -0.674 60.687 61.300 0.102 0.000 1.158 93 I CB 1.968 40.010 38.000 0.070 0.000 1.315 93 I HN 0.208 8.494 8.210 0.126 0.000 0.451 94 M N 8.851 128.547 119.600 0.161 0.000 2.165 94 M HA 0.321 5.046 4.480 0.408 0.000 0.283 94 M C -2.551 173.860 176.300 0.185 0.000 0.978 94 M CA -1.170 54.284 55.300 0.258 0.000 0.948 94 M CB 4.034 36.757 32.600 0.206 0.000 1.599 94 M HN 0.204 8.563 8.290 0.115 0.000 0.450 95 V N 5.422 125.436 119.914 0.166 0.000 2.398 95 V HA 0.427 4.660 4.120 0.003 -0.111 0.286 95 V C -1.885 174.208 176.094 -0.002 0.000 1.026 95 V CA -2.436 59.870 62.300 0.010 0.000 0.868 95 V CB 1.737 33.512 31.823 -0.080 0.000 0.982 95 V HN 0.123 8.426 8.190 0.190 0.000 0.443 96 L N 8.956 130.138 121.223 -0.069 0.000 2.295 96 L HA 0.322 4.646 4.340 -0.027 0.000 0.281 96 L C -1.617 175.158 176.870 -0.158 0.000 1.018 96 L CA -1.438 53.307 54.840 -0.159 0.000 0.841 96 L CB 1.022 42.803 42.059 -0.462 0.000 1.218 96 L HN 1.104 9.164 8.230 -0.091 0.115 0.424 97 Q N 5.171 124.945 119.800 -0.043 0.000 2.303 97 Q HA 0.374 4.706 4.340 -0.013 0.000 0.257 97 Q C -1.816 174.271 176.000 0.145 0.000 0.941 97 Q CA -3.247 52.564 55.803 0.014 0.000 0.931 97 Q CB 2.350 31.085 28.738 -0.005 0.000 1.215 97 Q HN 0.479 8.740 8.270 -0.015 0.000 0.437 98 P HA -0.191 4.528 4.420 0.499 0.000 0.261 98 P C -1.441 175.950 177.300 0.153 0.000 1.183 98 P CA 0.671 63.923 63.100 0.253 0.000 0.761 98 P CB 0.277 32.066 31.700 0.149 0.000 0.785 99 A N 5.361 128.262 122.820 0.134 0.000 1.935 99 A HA -0.101 4.255 4.320 0.060 0.000 0.214 99 A C 0.118 177.706 177.584 0.007 0.000 1.178 99 A CA 1.243 53.314 52.037 0.057 0.000 0.640 99 A CB 0.950 19.981 19.000 0.052 0.000 0.825 99 A HN 0.917 9.062 8.150 0.150 0.096 0.447 100 G N -3.401 105.398 108.800 -0.002 0.000 4.040 100 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.192 100 G HA3 -0.171 3.760 3.960 -0.049 0.000 0.192 100 G C -1.626 173.261 174.900 -0.021 0.000 0.963 100 G CA 0.943 46.031 45.100 -0.021 0.000 0.886 100 G HN -0.339 7.957 8.290 0.010 0.000 0.333 101 A N 1.516 124.312 122.820 -0.040 0.000 2.317 101 A HA 0.509 4.823 4.320 -0.011 0.000 0.327 101 A C -2.732 174.839 177.584 -0.022 0.000 1.178 101 A CA -2.606 49.416 52.037 -0.025 0.000 0.817 101 A CB 0.490 19.465 19.000 -0.041 0.000 1.189 101 A HN -0.151 7.962 8.150 -0.061 0.000 0.489 102 P HA -0.297 4.169 4.420 0.076 0.000 0.237 102 P C -0.768 176.489 177.300 -0.072 0.000 1.149 102 P CA 1.165 64.290 63.100 0.042 0.000 1.254 102 P CB -1.192 30.578 31.700 0.118 0.000 1.382 103 G N 2.215 110.869 108.800 -0.243 0.000 2.148 103 G HA2 -0.258 3.435 3.960 -0.444 0.000 0.120 103 G HA3 -0.258 3.437 3.960 -0.443 0.000 0.120 103 G C -1.948 172.394 174.900 -0.929 0.000 1.034 103 G CA -0.036 44.739 45.100 -0.543 0.000 0.710 103 G HN 0.004 8.185 8.290 -0.182 0.000 0.495 104 H N 1.146 119.564 119.070 -1.086 0.000 2.823 104 H HA 0.698 4.789 4.556 -0.774 0.000 0.332 104 H C -2.157 172.695 175.328 -0.794 0.000 0.980 104 H CA -0.852 54.700 56.048 -0.827 0.000 1.286 104 H CB 2.449 31.993 29.762 -0.363 0.000 1.541 104 H HN -0.347 7.491 8.280 -0.737 0.000 0.521 105 Y N 2.522 122.858 120.300 0.060 0.000 2.665 105 Y HA 0.648 5.409 4.550 0.057 -0.176 0.336 105 Y C -0.755 175.183 175.900 0.065 0.000 1.085 105 Y CA -2.326 55.806 58.100 0.053 0.000 1.096 105 Y CB 3.403 41.875 38.460 0.019 0.000 1.301 105 Y HN 0.511 8.473 8.280 -0.530 0.000 0.493 106 T N -2.807 111.873 114.554 0.211 0.000 2.840 106 T HA 0.393 4.807 4.350 0.107 0.000 0.287 106 T C -0.729 174.002 174.700 0.053 0.000 0.991 106 T CA -1.444 60.720 62.100 0.106 0.000 0.964 106 T CB 2.048 70.951 68.868 0.059 0.000 0.954 106 T HN 0.112 8.485 8.240 0.220 0.000 0.438 107 Y N 7.606 127.806 120.300 -0.167 0.000 2.811 107 Y HA 0.251 4.716 4.550 -0.142 0.000 0.330 107 Y C -0.923 174.742 175.900 -0.392 0.000 1.081 107 Y CA -0.906 57.018 58.100 -0.293 0.000 1.408 107 Y CB 0.432 38.646 38.460 -0.410 0.000 1.235 107 Y HN -0.226 8.062 8.280 0.012 0.000 0.529 108 S N -1.117 114.490 115.700 -0.154 0.000 2.632 108 S HA -0.116 4.357 4.470 0.004 0.000 0.254 108 S C -0.573 173.998 174.600 -0.049 0.000 1.291 108 S CA 0.069 58.238 58.200 -0.051 0.000 0.974 108 S CB 1.554 64.752 63.200 -0.003 0.000 1.016 108 S HN -0.468 7.693 8.310 -0.106 0.085 0.579 109 S N -1.045 114.662 115.700 0.010 0.000 4.738 109 S HA 0.232 4.674 4.470 -0.045 0.000 0.176 109 S C -1.743 172.853 174.600 -0.007 0.000 1.108 109 S CA 0.216 58.413 58.200 -0.006 0.000 1.277 109 S CB -0.880 62.340 63.200 0.033 0.000 1.680 109 S HN 0.178 8.511 8.310 0.040 0.000 0.502 110 P HA 0.085 4.411 4.420 -0.156 0.000 0.300 110 P C -1.149 176.160 177.300 0.014 0.000 1.294 110 P CA -0.150 62.916 63.100 -0.057 0.000 0.757 110 P CB 0.428 32.123 31.700 -0.007 0.000 1.377 111 H N -6.114 112.973 119.070 0.028 0.000 3.058 111 H HA 0.160 4.726 4.556 0.017 0.000 0.266 111 H C -1.214 174.127 175.328 0.022 0.000 1.135 111 H CA -0.129 55.932 56.048 0.021 0.000 1.174 111 H CB 0.640 30.412 29.762 0.016 0.000 1.581 111 H HN -0.094 8.149 8.280 -0.061 0.000 0.553 112 S N -0.395 115.506 115.700 0.335 0.000 2.486 112 S HA -0.038 4.500 4.470 0.112 0.000 0.184 112 S C -0.281 174.409 174.600 0.151 0.000 0.774 112 S CA -0.060 58.246 58.200 0.177 0.000 0.995 112 S CB 1.255 64.509 63.200 0.090 0.000 1.427 112 S HN -0.227 8.277 8.310 0.324 0.000 0.398 113 G N 2.925 111.793 108.800 0.114 0.000 2.483 113 G HA2 -0.083 3.929 3.960 0.087 0.000 0.521 113 G HA3 -0.083 3.934 3.960 0.095 0.000 0.521 113 G C -1.192 173.774 174.900 0.110 0.000 1.278 113 G CA -0.521 44.638 45.100 0.100 0.000 0.965 113 G HN -0.225 8.128 8.290 0.105 0.000 0.504 114 S N -0.302 115.464 115.700 0.109 0.000 3.310 114 S HA -0.277 4.226 4.470 0.130 0.045 0.381 114 S C -0.933 173.776 174.600 0.181 0.000 0.908 114 S CA 0.775 59.053 58.200 0.129 0.000 1.333 114 S CB -0.779 62.483 63.200 0.105 0.000 0.931 114 S HN 0.116 8.551 8.310 0.096 -0.067 0.570 115 I N -3.793 116.910 120.570 0.222 0.000 3.354 115 I HA 0.371 4.784 4.170 0.405 0.000 0.316 115 I C -3.078 173.293 176.117 0.423 0.000 1.182 115 I CA -2.574 58.910 61.300 0.307 0.000 0.942 115 I CB 3.050 41.148 38.000 0.163 0.000 1.299 115 I HN -0.960 7.363 8.210 0.189 0.000 0.473 116 H N -3.687 115.476 119.070 0.155 0.000 3.068 116 H HA 0.501 5.141 4.556 0.140 0.000 0.342 116 H C -2.141 173.290 175.328 0.172 0.000 1.284 116 H CA -1.140 55.002 56.048 0.155 0.000 1.181 116 H CB 2.109 31.959 29.762 0.148 0.000 1.898 116 H HN -0.087 8.252 8.280 0.099 0.000 0.540 117 S N -1.534 114.258 115.700 0.153 0.000 2.667 117 S HA 0.782 5.296 4.470 0.074 0.000 0.292 117 S C -2.573 172.095 174.600 0.113 0.000 1.126 117 S CA -1.311 56.952 58.200 0.103 0.000 0.881 117 S CB 2.744 66.008 63.200 0.108 0.000 1.132 117 S HN -0.126 8.312 8.310 0.213 0.000 0.492 118 V N 0.430 120.395 119.914 0.085 0.000 3.012 118 V HA 0.809 5.112 4.120 0.052 -0.151 0.307 118 V C -2.453 173.560 176.094 -0.134 0.000 1.166 118 V CA -2.529 59.801 62.300 0.050 0.000 0.974 118 V CB 3.899 35.794 31.823 0.121 0.000 1.040 118 V HN -0.301 7.952 8.190 0.105 0.000 0.428 119 S N 4.943 120.509 115.700 -0.223 0.000 2.697 119 S HA 0.882 5.074 4.470 -0.716 -0.151 0.289 119 S C -1.428 173.016 174.600 -0.261 0.000 1.149 119 S CA -1.422 56.477 58.200 -0.503 0.000 0.850 119 S CB 3.401 66.099 63.200 -0.837 0.000 1.151 119 S HN 0.878 9.032 8.310 -0.071 0.113 0.491 120 V N 1.689 121.398 119.914 -0.342 0.000 2.407 120 V HA -0.021 3.975 4.120 -0.207 0.000 0.278 120 V C -0.569 175.425 176.094 -0.166 0.000 1.037 120 V CA -0.040 62.090 62.300 -0.283 0.000 0.900 120 V CB -0.303 31.192 31.823 -0.547 0.000 0.983 120 V HN 0.586 8.412 8.190 -0.466 0.085 0.459 121 V N 5.913 125.778 119.914 -0.082 0.000 2.278 121 V HA 0.023 4.133 4.120 -0.018 0.000 0.238 121 V C 0.299 176.403 176.094 0.018 0.000 1.039 121 V CA 2.043 64.326 62.300 -0.027 0.000 1.017 121 V CB 1.027 32.812 31.823 -0.064 0.000 0.657 121 V HN 0.978 9.013 8.190 -0.076 0.110 0.462 122 E N -5.944 114.288 120.200 0.054 0.000 2.389 122 E HA 0.089 4.538 4.350 0.164 0.000 0.281 122 E C -2.570 174.133 176.600 0.171 0.000 1.111 122 E CA -0.783 55.695 56.400 0.131 0.000 0.869 122 E CB 2.834 32.614 29.700 0.133 0.000 1.259 122 E HN -0.544 7.841 8.360 0.041 0.000 0.434 123 A N -1.829 121.119 122.820 0.213 0.000 2.479 123 A HA 0.707 5.404 4.320 0.300 -0.197 0.296 123 A C -0.428 177.355 177.584 0.332 0.000 1.121 123 A CA -1.884 50.318 52.037 0.275 0.000 0.743 123 A CB 3.409 22.516 19.000 0.178 0.000 1.323 123 A HN 0.243 8.521 8.150 0.213 0.000 0.415 124 N N 1.567 120.502 118.700 0.392 0.000 3.124 124 N HA 0.261 5.196 4.740 0.325 0.000 0.284 124 N C -0.354 175.375 175.510 0.365 0.000 1.209 124 N CA -1.384 51.879 53.050 0.354 0.000 1.149 124 N CB -1.353 37.384 38.487 0.417 0.000 1.434 124 N HN 0.227 8.866 8.380 0.433 0.000 0.529 125 Y N 1.721 122.138 120.300 0.196 0.000 2.728 125 Y HA -0.530 4.076 4.550 0.093 0.000 0.481 125 Y C -2.390 173.546 175.900 0.059 0.000 1.108 125 Y CA 4.307 62.469 58.100 0.104 0.000 2.921 125 Y CB -0.570 37.908 38.460 0.029 0.000 1.016 125 Y HN -0.099 8.333 8.280 0.324 0.043 0.580 126 D N -4.788 115.793 120.400 0.302 0.000 3.118 126 D HA 0.087 4.518 4.640 -0.350 0.000 0.352 126 D C -2.202 174.206 176.300 0.180 0.000 1.498 126 D CA -0.470 53.552 54.000 0.037 0.000 0.759 126 D CB 1.337 42.092 40.800 -0.074 0.000 1.251 126 D HN -0.122 8.382 8.370 0.321 0.059 0.504 127 E N -5.344 115.037 120.200 0.302 0.000 2.392 127 E HA 0.152 4.363 4.350 -0.233 0.000 0.281 127 E C -2.270 174.340 176.600 0.017 0.000 1.088 127 E CA -0.835 55.460 56.400 -0.174 0.000 0.850 127 E CB 2.364 31.521 29.700 -0.906 0.000 1.267 127 E HN -0.621 8.019 8.360 0.466 0.000 0.438 128 Y N -5.154 115.402 120.300 0.426 0.000 2.908 128 Y HA -0.374 4.666 4.550 0.372 -0.267 0.107 128 Y C -0.743 175.445 175.900 0.479 0.000 1.948 128 Y CA -0.325 58.020 58.100 0.408 0.000 1.029 128 Y CB -2.513 36.092 38.460 0.241 0.000 1.668 128 Y HN 0.530 8.814 8.280 0.007 0.000 0.326 129 A N 0.322 123.558 122.820 0.695 0.000 2.331 129 A HA 0.150 4.604 4.320 0.223 0.000 0.283 129 A C -1.634 176.139 177.584 0.316 0.000 1.142 129 A CA -0.846 51.390 52.037 0.332 0.000 0.812 129 A CB 1.608 20.599 19.000 -0.016 0.000 1.074 129 A HN 0.091 8.807 8.150 0.944 0.000 0.497 130 L N 3.405 124.742 121.223 0.189 0.000 2.372 130 L HA 0.791 5.417 4.340 0.194 -0.169 0.274 130 L C -1.251 175.658 176.870 0.066 0.000 0.988 130 L CA -0.371 54.568 54.840 0.165 0.000 0.833 130 L CB 2.155 44.330 42.059 0.192 0.000 1.236 130 L HN -0.127 8.179 8.230 0.126 0.000 0.410 131 L N 0.880 122.144 121.223 0.069 0.000 2.319 131 L HA 0.687 5.169 4.340 -0.014 -0.151 0.267 131 L C -1.596 175.286 176.870 0.021 0.000 1.011 131 L CA -1.782 53.076 54.840 0.029 0.000 0.818 131 L CB 2.737 44.836 42.059 0.065 0.000 1.316 131 L HN 1.291 9.461 8.230 0.104 0.123 0.432 132 F N 2.190 122.104 119.950 -0.060 0.000 2.467 132 F HA 0.341 4.881 4.527 0.023 0.000 0.336 132 F C -1.630 174.152 175.800 -0.031 0.000 1.123 132 F CA -1.684 56.288 58.000 -0.046 0.000 0.964 132 F CB 3.698 42.623 39.000 -0.123 0.000 1.136 132 F HN 1.029 9.268 8.300 0.101 0.122 0.447 133 S N 5.330 121.260 115.700 0.383 0.000 2.475 133 S HA 0.513 5.211 4.470 0.180 -0.120 0.298 133 S C -0.639 174.126 174.600 0.275 0.000 1.119 133 S CA -1.089 57.258 58.200 0.244 0.000 1.085 133 S CB 2.337 65.626 63.200 0.148 0.000 1.028 133 S HN 0.911 9.444 8.310 0.371 0.000 0.489 134 R N 5.441 126.057 120.500 0.194 0.000 2.443 134 R HA 0.495 5.096 4.340 0.192 -0.146 0.287 134 R C -0.143 176.282 176.300 0.209 0.000 1.425 134 R CA -1.742 54.460 56.100 0.171 0.000 1.300 134 R CB 1.703 32.057 30.300 0.090 0.000 1.129 134 R HN 0.362 8.734 8.270 0.170 0.000 0.577 135 G N 2.140 111.099 108.800 0.265 0.000 2.415 135 G HA2 0.262 4.422 3.960 0.333 0.000 0.269 135 G HA3 0.262 4.428 3.960 0.343 0.000 0.269 135 G C -1.825 173.261 174.900 0.310 0.000 1.209 135 G CA -0.158 45.136 45.100 0.323 0.000 0.835 135 G HN -0.294 8.160 8.290 0.273 0.000 0.534 136 T N 1.379 116.092 114.554 0.264 0.000 3.901 136 T HA 0.053 4.463 4.350 0.099 0.000 0.222 136 T C -1.419 173.372 174.700 0.152 0.000 0.853 136 T CA -0.767 61.425 62.100 0.153 0.000 1.576 136 T CB 0.302 69.228 68.868 0.096 0.000 0.787 136 T HN -0.211 8.205 8.240 0.292 0.000 0.612 137 K N 5.307 125.814 120.400 0.178 0.000 2.276 137 K HA 0.043 4.564 4.320 0.161 -0.104 0.285 137 K C 0.215 176.874 176.600 0.099 0.000 1.062 137 K CA -0.157 56.220 56.287 0.151 0.000 0.918 137 K CB 0.460 33.053 32.500 0.155 0.000 1.055 137 K HN -0.012 8.381 8.250 0.239 0.000 0.477 138 G N 5.509 114.361 108.800 0.086 0.000 2.451 138 G HA2 -0.239 3.760 3.960 0.066 0.000 0.208 138 G HA3 -0.239 3.752 3.960 0.052 0.000 0.208 138 G C -1.916 173.009 174.900 0.042 0.000 1.248 138 G CA -0.473 44.663 45.100 0.060 0.000 0.989 138 G HN -0.326 8.136 8.290 0.099 -0.112 0.559 139 P HA -0.117 4.313 4.420 0.018 0.000 0.216 139 P C -0.662 176.639 177.300 0.001 0.000 1.150 139 P CA 0.963 64.070 63.100 0.012 0.000 0.837 139 P CB 0.393 32.095 31.700 0.003 0.000 0.786 140 G N -3.369 105.422 108.800 -0.015 0.000 2.348 140 G HA2 -0.082 3.866 3.960 -0.020 0.000 0.196 140 G HA3 -0.082 3.858 3.960 -0.032 0.000 0.196 140 G C -0.919 173.926 174.900 -0.092 0.000 2.862 140 G CA -0.141 44.937 45.100 -0.036 0.000 0.802 140 G HN -0.505 7.763 8.290 -0.016 0.012 0.500 141 Q N 3.812 123.524 119.800 -0.146 0.000 2.297 141 Q HA -0.021 4.153 4.340 -0.276 0.000 0.203 141 Q C -0.550 175.198 176.000 -0.419 0.000 0.931 141 Q CA 0.054 55.657 55.803 -0.333 0.000 0.885 141 Q CB 0.813 29.254 28.738 -0.496 0.000 0.991 141 Q HN 0.244 8.458 8.270 -0.093 0.000 0.498 142 D N -1.122 119.123 120.400 -0.258 0.000 3.437 142 D HA -0.301 4.305 4.640 -0.057 0.000 0.243 142 D C -1.622 174.563 176.300 -0.192 0.000 1.104 142 D CA 1.211 55.116 54.000 -0.159 0.000 1.009 142 D CB -1.650 39.076 40.800 -0.124 0.000 0.937 142 D HN -0.040 8.235 8.370 -0.158 0.000 0.417 143 F N 0.458 120.426 119.950 0.029 0.000 2.422 143 F HA 0.133 4.670 4.527 0.017 0.000 0.333 143 F C -0.228 175.608 175.800 0.061 0.000 1.095 143 F CA -0.751 57.267 58.000 0.031 0.000 1.038 143 F CB 2.355 41.370 39.000 0.025 0.000 1.156 143 F HN 0.631 8.902 8.300 0.126 0.105 0.483 144 R N 4.393 125.086 120.500 0.322 0.000 2.487 144 R HA 0.313 4.965 4.340 0.289 -0.139 0.288 144 R C -1.463 174.957 176.300 0.200 0.000 1.394 144 R CA -0.859 55.399 56.100 0.263 0.000 1.155 144 R CB 1.428 31.868 30.300 0.235 0.000 1.156 144 R HN 0.332 8.827 8.270 0.374 0.000 0.553 145 M N 2.846 122.545 119.600 0.165 0.000 2.578 145 M HA 1.003 5.722 4.480 0.002 -0.238 0.321 145 M C -1.763 174.553 176.300 0.028 0.000 1.182 145 M CA -1.409 53.917 55.300 0.045 0.000 0.965 145 M CB 3.978 36.560 32.600 -0.029 0.000 1.694 145 M HN -0.384 8.031 8.290 0.209 0.000 0.461 146 A N -0.554 122.245 122.820 -0.036 0.000 2.365 146 A HA 0.752 4.984 4.320 -0.146 0.000 0.318 146 A C -1.097 176.521 177.584 0.058 0.000 1.091 146 A CA -1.548 50.460 52.037 -0.048 0.000 0.763 146 A CB 3.216 22.158 19.000 -0.096 0.000 1.248 146 A HN 0.923 8.935 8.150 -0.028 0.121 0.442 147 T N 3.642 118.213 114.554 0.030 0.000 2.792 147 T HA 0.377 4.635 4.350 -0.153 0.000 0.280 147 T C -1.673 172.980 174.700 -0.078 0.000 0.990 147 T CA -0.213 61.844 62.100 -0.071 0.000 0.960 147 T CB 1.970 70.816 68.868 -0.036 0.000 0.939 147 T HN 0.657 8.907 8.240 0.017 0.000 0.439 148 L N 6.531 127.559 121.223 -0.324 0.000 2.410 148 L HA 1.043 5.599 4.340 -0.007 -0.220 0.270 148 L C -2.694 173.901 176.870 -0.458 0.000 0.983 148 L CA -1.588 53.089 54.840 -0.272 0.000 0.822 148 L CB 3.834 45.651 42.059 -0.404 0.000 1.285 148 L HN 0.962 8.844 8.230 -0.479 0.061 0.409 149 Y N 4.048 124.387 120.300 0.064 0.000 2.457 149 Y HA 0.225 4.870 4.550 0.100 -0.035 0.333 149 Y C -0.410 175.636 175.900 0.243 0.000 1.119 149 Y CA -1.239 56.974 58.100 0.188 0.000 1.143 149 Y CB 3.651 42.339 38.460 0.379 0.000 1.230 149 Y HN 1.110 9.466 8.280 0.322 0.117 0.469 150 S N -0.565 115.351 115.700 0.360 0.000 2.654 150 S HA 0.196 4.839 4.470 0.287 0.000 0.283 150 S C -1.771 172.982 174.600 0.255 0.000 1.180 150 S CA -0.317 58.065 58.200 0.304 0.000 1.021 150 S CB 1.259 64.603 63.200 0.238 0.000 1.018 150 S HN 0.740 9.214 8.310 0.382 0.065 0.532 151 R N 0.570 121.285 120.500 0.359 0.000 2.522 151 R HA 0.199 4.391 4.340 -0.246 0.000 0.314 151 R C -2.046 174.403 176.300 0.247 0.000 1.178 151 R CA -0.363 55.772 56.100 0.058 0.000 1.294 151 R CB 0.426 30.481 30.300 -0.410 0.000 1.345 151 R HN 0.514 9.076 8.270 0.487 0.000 0.710 152 T N -5.180 109.559 114.554 0.309 0.000 2.671 152 T HA 0.198 4.655 4.350 0.178 0.000 0.300 152 T C -0.768 174.038 174.700 0.177 0.000 1.238 152 T CA -1.980 60.253 62.100 0.221 0.000 1.020 152 T CB 2.565 71.545 68.868 0.186 0.000 1.503 152 T HN -0.650 7.821 8.240 0.384 0.000 0.497 153 Q N -0.427 119.428 119.800 0.092 0.000 2.050 153 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 153 Q C 0.003 176.007 176.000 0.007 0.000 0.980 153 Q CA 2.641 58.460 55.803 0.027 0.000 0.840 153 Q CB 0.410 29.158 28.738 0.017 0.000 0.898 153 Q HN 0.263 8.585 8.270 0.087 0.000 0.424 154 T N -3.480 111.094 114.554 0.033 0.000 2.735 154 T HA 0.124 4.480 4.350 0.011 0.000 0.262 154 T C -1.951 172.779 174.700 0.050 0.000 0.955 154 T CA -2.408 59.708 62.100 0.026 0.000 1.022 154 T CB 1.386 70.264 68.868 0.017 0.000 1.455 154 T HN -0.623 7.645 8.240 0.047 0.000 0.583 155 L N -1.791 119.458 121.223 0.044 0.000 2.417 155 L HA 0.201 4.578 4.340 0.062 0.000 0.268 155 L C -0.448 176.434 176.870 0.019 0.000 1.158 155 L CA 0.163 55.036 54.840 0.055 0.000 0.819 155 L CB 0.428 42.543 42.059 0.093 0.000 1.112 155 L HN 0.022 8.273 8.230 0.035 0.000 0.458 156 K N 2.247 122.629 120.400 -0.030 0.000 2.235 156 K HA 0.181 4.450 4.320 -0.086 0.000 0.266 156 K C -0.272 176.269 176.600 -0.098 0.000 0.980 156 K CA -0.585 55.622 56.287 -0.132 0.000 0.849 156 K CB 1.009 33.259 32.500 -0.416 0.000 1.098 156 K HN 0.304 8.539 8.250 -0.026 0.000 0.445 157 D N 6.187 126.548 120.400 -0.064 0.000 2.144 157 D HA -0.295 4.352 4.640 0.012 0.000 0.200 157 D C 1.684 177.966 176.300 -0.031 0.000 0.978 157 D CA 3.467 57.453 54.000 -0.024 0.000 0.833 157 D CB -0.406 40.383 40.800 -0.018 0.000 0.961 157 D HN 0.663 8.995 8.370 -0.062 0.000 0.470 158 E N 0.045 120.192 120.200 -0.087 0.000 2.070 158 E HA -0.281 4.246 4.350 -0.007 -0.180 0.197 158 E C 2.705 179.287 176.600 -0.030 0.000 1.004 158 E CA 3.701 60.065 56.400 -0.060 0.000 0.805 158 E CB -0.509 29.132 29.700 -0.098 0.000 0.744 158 E HN 0.394 8.680 8.360 -0.124 0.000 0.451 159 L N -5.995 115.159 121.223 -0.115 0.000 2.109 159 L HA -0.089 4.295 4.340 0.074 0.000 0.207 159 L C 1.665 178.587 176.870 0.086 0.000 1.086 159 L CA 2.872 57.703 54.840 -0.016 0.000 0.760 159 L CB -1.262 40.734 42.059 -0.104 0.000 0.910 159 L HN -0.315 7.759 8.230 -0.258 0.001 0.437 160 K N 0.470 120.936 120.400 0.109 0.000 2.097 160 K HA -0.358 4.275 4.320 0.522 0.000 0.206 160 K C 2.030 178.775 176.600 0.241 0.000 1.049 160 K CA 2.609 59.073 56.287 0.295 0.000 0.933 160 K CB -0.688 31.943 32.500 0.218 0.000 0.717 160 K HN -0.323 7.863 8.250 0.036 0.086 0.442 161 E N 0.059 120.331 120.200 0.121 0.000 2.016 161 E HA -0.284 4.099 4.350 0.055 0.000 0.190 161 E C 2.064 178.710 176.600 0.077 0.000 0.985 161 E CA 3.226 59.671 56.400 0.074 0.000 0.802 161 E CB -0.053 29.671 29.700 0.041 0.000 0.762 161 E HN 0.482 8.766 8.360 0.084 0.126 0.448 162 K N -0.314 120.151 120.400 0.107 0.000 2.147 162 K HA -0.278 4.087 4.320 0.075 0.000 0.205 162 K C 2.660 179.374 176.600 0.190 0.000 1.049 162 K CA 2.898 59.262 56.287 0.129 0.000 0.936 162 K CB -0.127 32.468 32.500 0.157 0.000 0.722 162 K HN -0.155 8.157 8.250 0.103 0.000 0.446 163 F N -1.476 118.462 119.950 -0.021 0.000 2.187 163 F HA -0.041 4.460 4.527 -0.043 0.000 0.295 163 F C 1.081 176.389 175.800 -0.820 0.000 1.091 163 F CA 3.042 60.872 58.000 -0.284 0.000 1.308 163 F CB 0.428 39.354 39.000 -0.123 0.000 1.030 163 F HN 0.189 8.559 8.300 0.322 0.123 0.487 164 T N 3.463 117.849 114.554 -0.279 0.000 2.896 164 T HA -0.239 3.561 4.350 -0.917 0.000 0.263 164 T C 1.630 176.083 174.700 -0.411 0.000 1.050 164 T CA 4.948 66.782 62.100 -0.443 0.000 1.140 164 T CB -0.064 68.811 68.868 0.012 0.000 0.877 164 T HN -0.510 7.900 8.240 0.282 0.000 0.457 165 T N 4.791 119.210 114.554 -0.224 0.000 2.708 165 T HA -0.329 3.960 4.350 -0.103 0.000 0.266 165 T C 1.452 176.085 174.700 -0.111 0.000 1.037 165 T CA 5.690 67.716 62.100 -0.123 0.000 1.146 165 T CB -0.206 68.639 68.868 -0.038 0.000 0.865 165 T HN 0.750 8.789 8.240 -0.133 0.121 0.435 166 F N 1.421 121.276 119.950 -0.159 0.000 2.134 166 F HA -0.126 4.328 4.527 -0.122 0.000 0.299 166 F C 1.441 177.185 175.800 -0.094 0.000 1.097 166 F CA 1.194 59.101 58.000 -0.154 0.000 1.264 166 F CB -1.639 37.229 39.000 -0.219 0.000 1.001 166 F HN -0.539 7.664 8.300 -0.161 0.000 0.479 167 S N 0.406 115.723 115.700 -0.638 0.000 2.357 167 S HA -0.275 4.226 4.470 0.051 0.000 0.221 167 S C 1.634 176.126 174.600 -0.179 0.000 1.031 167 S CA 2.857 60.803 58.200 -0.423 0.000 0.982 167 S CB 0.008 62.626 63.200 -0.971 0.000 0.853 167 S HN -0.548 6.897 8.310 -1.441 0.000 0.458 168 K N 0.491 120.756 120.400 -0.225 0.000 2.103 168 K HA -0.141 4.194 4.320 -0.100 -0.074 0.204 168 K C 2.215 178.794 176.600 -0.034 0.000 1.052 168 K CA 1.961 58.180 56.287 -0.114 0.000 0.945 168 K CB -0.059 32.369 32.500 -0.120 0.000 0.722 168 K HN 0.166 8.088 8.250 -0.341 0.123 0.443 169 A N -0.091 122.726 122.820 -0.005 0.000 1.972 169 A HA -0.141 4.198 4.320 0.031 0.000 0.219 169 A C 1.538 179.168 177.584 0.078 0.000 1.169 169 A CA 2.511 54.577 52.037 0.049 0.000 0.635 169 A CB -0.666 18.387 19.000 0.088 0.000 0.810 169 A HN 0.635 8.643 8.150 -0.034 0.121 0.446 170 Q N -2.859 117.005 119.800 0.106 0.000 2.280 170 Q HA 0.051 4.454 4.340 0.105 0.000 0.202 170 Q C -0.582 175.463 176.000 0.074 0.000 0.903 170 Q CA -0.692 55.182 55.803 0.118 0.000 0.948 170 Q CB 0.329 29.186 28.738 0.199 0.000 1.058 170 Q HN -0.326 7.888 8.270 0.106 0.120 0.493 171 G N -1.429 107.395 108.800 0.041 0.000 3.043 171 G HA2 -0.317 3.649 3.960 0.011 0.000 0.239 171 G HA3 -0.317 3.659 3.960 0.027 0.000 0.239 171 G C -1.990 172.913 174.900 0.004 0.000 1.042 171 G CA -0.067 45.046 45.100 0.021 0.000 1.189 171 G HN -0.272 7.827 8.290 0.032 0.211 0.578 172 L N 0.150 121.359 121.223 -0.023 0.000 3.104 172 L HA 0.402 4.720 4.340 -0.036 0.000 0.290 172 L C -2.602 174.227 176.870 -0.069 0.000 0.993 172 L CA -0.299 54.511 54.840 -0.050 0.000 1.016 172 L CB 2.666 44.677 42.059 -0.080 0.000 1.599 172 L HN -0.525 7.691 8.230 -0.023 0.000 0.365 173 T N -3.739 110.763 114.554 -0.086 0.000 2.684 173 T HA 0.125 4.418 4.350 -0.095 0.000 0.294 173 T C -0.396 174.255 174.700 -0.081 0.000 1.783 173 T CA -0.789 61.261 62.100 -0.082 0.000 0.963 173 T CB 0.819 69.654 68.868 -0.056 0.000 2.009 173 T HN -0.557 7.628 8.240 -0.091 0.000 0.448 174 E N 0.199 120.358 120.200 -0.068 0.000 2.219 174 E HA -0.354 3.956 4.350 -0.067 0.000 0.198 174 E C 1.240 177.808 176.600 -0.053 0.000 0.998 174 E CA 3.328 59.689 56.400 -0.064 0.000 0.818 174 E CB -0.340 29.322 29.700 -0.064 0.000 0.741 174 E HN 0.201 8.522 8.360 -0.064 0.000 0.477 175 E N -1.266 118.904 120.200 -0.049 0.000 2.401 175 E HA -0.231 4.098 4.350 -0.036 0.000 0.199 175 E C -0.274 176.295 176.600 -0.052 0.000 1.023 175 E CA 1.580 57.955 56.400 -0.042 0.000 0.859 175 E CB -0.348 29.332 29.700 -0.034 0.000 0.780 175 E HN 0.156 8.441 8.360 -0.050 0.045 0.523 176 D N -3.743 116.618 120.400 -0.064 0.000 2.945 176 D HA 0.321 5.061 4.640 -0.086 -0.152 0.366 176 D C -2.059 174.208 176.300 -0.054 0.000 1.352 176 D CA -0.687 53.266 54.000 -0.079 0.000 0.810 176 D CB 1.309 42.056 40.800 -0.088 0.000 1.170 176 D HN 0.010 8.147 8.370 -0.067 0.193 0.461 177 I N -1.612 118.956 120.570 -0.004 0.000 2.571 177 I HA 0.392 4.896 4.170 0.314 -0.146 0.289 177 I C -1.666 174.514 176.117 0.105 0.000 1.115 177 I CA -2.241 59.150 61.300 0.153 0.000 1.045 177 I CB 2.818 40.915 38.000 0.160 0.000 1.238 177 I HN -0.518 7.671 8.210 -0.035 0.000 0.424 178 V N 6.683 126.712 119.914 0.192 0.000 2.567 178 V HA 0.216 4.407 4.120 0.119 0.000 0.298 178 V C -2.261 174.002 176.094 0.281 0.000 1.047 178 V CA -1.199 61.183 62.300 0.137 0.000 0.880 178 V CB 3.659 35.439 31.823 -0.072 0.000 1.009 178 V HN 1.069 9.312 8.190 0.286 0.119 0.429 179 F N 6.693 126.567 119.950 -0.127 0.000 2.422 179 F HA 0.164 4.557 4.527 -0.223 0.000 0.333 179 F C -0.365 175.380 175.800 -0.091 0.000 1.095 179 F CA -2.225 55.682 58.000 -0.155 0.000 1.038 179 F CB 1.874 40.781 39.000 -0.155 0.000 1.156 179 F HN -0.036 8.456 8.300 0.319 0.000 0.483 180 L N 3.574 124.797 121.223 0.001 0.000 2.357 180 L HA 0.373 4.728 4.340 0.024 0.000 0.273 180 L C -1.792 175.104 176.870 0.042 0.000 1.080 180 L CA -2.829 52.020 54.840 0.014 0.000 0.803 180 L CB 0.269 42.323 42.059 -0.008 0.000 1.174 180 L HN -0.007 8.137 8.230 -0.144 0.000 0.443 181 P HA -0.073 4.370 4.420 0.040 0.000 0.270 181 P C -1.204 176.121 177.300 0.043 0.000 1.227 181 P CA -0.493 62.633 63.100 0.043 0.000 0.788 181 P CB 0.248 31.972 31.700 0.040 0.000 0.926 182 Q N -1.209 118.604 119.800 0.022 0.000 2.396 182 Q HA -0.046 4.293 4.340 -0.001 0.000 0.221 182 Q C -1.401 174.573 176.000 -0.042 0.000 1.025 182 Q CA -1.446 54.350 55.803 -0.012 0.000 0.946 182 Q CB -1.563 27.160 28.738 -0.024 0.000 1.224 182 Q HN 0.057 8.338 8.270 0.020 0.000 0.539 183 P HA -0.328 4.002 4.420 -0.151 0.000 0.266 183 P C -1.233 176.027 177.300 -0.066 0.000 1.162 183 P CA 1.018 64.016 63.100 -0.170 0.000 0.758 183 P CB 0.121 31.625 31.700 -0.326 0.000 0.774 184 D N 0.317 120.702 120.400 -0.025 0.000 2.531 184 D HA 0.012 4.650 4.640 -0.002 0.000 0.244 184 D C -1.015 175.287 176.300 0.003 0.000 1.090 184 D CA -1.138 52.865 54.000 0.006 0.000 0.989 184 D CB 2.684 43.513 40.800 0.048 0.000 1.433 184 D HN -0.166 8.191 8.370 -0.021 0.000 0.492 185 K N -0.860 119.544 120.400 0.008 0.000 5.269 185 K HA -0.361 3.961 4.320 0.003 0.000 0.389 185 K C -0.085 176.513 176.600 -0.002 0.000 0.851 185 K CA 0.657 56.946 56.287 0.004 0.000 1.052 185 K CB -0.358 32.147 32.500 0.008 0.000 1.961 185 K HN 0.398 8.655 8.250 0.013 0.000 0.344 186 A N 3.037 125.853 122.820 -0.007 0.000 1.883 186 A HA -0.187 4.125 4.320 -0.013 0.000 0.217 186 A C 0.283 177.866 177.584 -0.002 0.000 1.186 186 A CA 1.684 53.716 52.037 -0.008 0.000 0.624 186 A CB 0.030 19.024 19.000 -0.010 0.000 0.822 186 A HN 0.180 8.326 8.150 -0.007 0.000 0.444 187 I N -4.465 116.105 120.570 -0.001 0.000 3.418 187 I HA 0.034 4.205 4.170 0.001 0.000 0.279 187 I C -0.971 175.146 176.117 0.000 0.000 1.143 187 I CA -0.466 60.834 61.300 0.000 0.000 0.983 187 I CB 0.626 38.625 38.000 -0.001 0.000 1.558 187 I HN -0.722 7.487 8.210 -0.002 0.000 0.766 188 Q N 0.726 120.526 119.800 -0.001 0.000 2.296 188 Q HA 0.158 4.495 4.340 -0.006 0.000 0.254 188 Q C -1.611 174.386 176.000 -0.006 0.000 0.936 188 Q CA -0.279 55.522 55.803 -0.003 0.000 0.834 188 Q CB 1.965 30.704 28.738 0.001 0.000 1.340 188 Q HN 0.103 8.372 8.270 -0.001 0.000 0.428 189 E N 0.000 120.194 120.200 -0.010 0.000 2.725 189 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 189 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 189 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 189 E HN 0.000 8.353 8.360 -0.012 0.000 0.440