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 2kw4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDRTEYDVY TDGSYVNGQY AWAYAFVKDG KVHYEDADVG KNPAAATMRN DATA SEQUENCE VAGEIAAALY AVKKASQLGV KIRILHDYAG IAFWATGEWK AKNEFTQAYA DATA SEQUENCE KLMNQYRGIY SFEKVKAHSG NEFNDYVDMK AKSALGIRDL EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.455 4.480 -0.041 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 D N -3.210 117.146 120.400 -0.073 0.000 2.768 2 D HA 0.231 4.833 4.640 -0.062 0.000 0.327 2 D C -2.409 173.847 176.300 -0.073 0.000 1.302 2 D CA -0.491 53.471 54.000 -0.064 0.000 0.897 2 D CB 2.327 43.099 40.800 -0.045 0.000 1.420 2 D HN -0.298 8.020 8.370 -0.087 0.000 0.494 3 D N -2.739 117.624 120.400 -0.061 0.000 2.837 3 D HA 0.372 4.978 4.640 -0.056 0.000 0.294 3 D C -0.996 175.277 176.300 -0.044 0.000 1.158 3 D CA -1.262 52.705 54.000 -0.056 0.000 1.073 3 D CB 3.055 43.817 40.800 -0.064 0.000 1.419 3 D HN 0.121 8.459 8.370 -0.054 0.000 0.584 4 R N -5.210 115.266 120.500 -0.039 0.000 2.486 4 R HA 0.155 4.466 4.340 -0.049 0.000 0.388 4 R C -0.064 176.200 176.300 -0.060 0.000 0.810 4 R CA -0.370 55.705 56.100 -0.043 0.000 1.057 4 R CB 0.482 30.766 30.300 -0.028 0.000 1.670 4 R HN 0.109 8.359 8.270 -0.034 0.000 0.551 5 T N 0.915 115.434 114.554 -0.059 0.000 2.766 5 T HA -0.044 4.264 4.350 -0.070 0.000 0.295 5 T C -0.216 174.362 174.700 -0.202 0.000 1.024 5 T CA 0.356 62.405 62.100 -0.085 0.000 1.018 5 T CB 0.574 69.433 68.868 -0.015 0.000 1.002 5 T HN -0.110 8.490 8.240 -0.047 -0.388 0.532 6 E N 1.484 121.427 120.200 -0.429 0.000 3.068 6 E HA 0.186 4.367 4.350 -0.282 0.000 0.156 6 E C -2.233 173.951 176.600 -0.694 0.000 0.914 6 E CA 0.133 56.200 56.400 -0.554 0.000 1.393 6 E CB 0.906 30.235 29.700 -0.618 0.000 1.016 6 E HN 0.374 8.450 8.360 -0.473 0.000 0.434 7 Y N -3.225 117.118 120.300 0.072 0.000 2.553 7 Y HA 0.267 4.877 4.550 0.100 0.000 0.347 7 Y C -1.277 174.697 175.900 0.123 0.000 1.019 7 Y CA -1.574 56.582 58.100 0.094 0.000 1.032 7 Y CB 2.105 40.612 38.460 0.079 0.000 1.284 7 Y HN -0.622 7.590 8.280 -0.112 0.000 0.466 8 D N 0.376 120.973 120.400 0.328 0.000 2.443 8 D HA -0.196 4.605 4.640 0.268 0.000 0.234 8 D C -0.447 176.025 176.300 0.287 0.000 1.172 8 D CA 1.038 55.218 54.000 0.301 0.000 0.878 8 D CB 0.972 41.993 40.800 0.368 0.000 1.204 8 D HN 0.101 8.687 8.370 0.360 0.000 0.453 9 V N 0.675 120.760 119.914 0.286 0.000 2.644 9 V HA -0.042 4.253 4.120 0.292 0.000 0.295 9 V C -0.443 175.855 176.094 0.340 0.000 1.053 9 V CA -0.703 61.776 62.300 0.298 0.000 0.987 9 V CB 1.686 33.673 31.823 0.273 0.000 1.006 9 V HN 0.150 8.515 8.190 0.291 0.000 0.472 10 Y N 8.083 128.516 120.300 0.222 0.000 2.525 10 Y HA -0.085 4.558 4.550 0.156 0.000 0.337 10 Y C -1.498 174.531 175.900 0.215 0.000 1.248 10 Y CA -0.122 58.089 58.100 0.185 0.000 1.882 10 Y CB -2.074 36.473 38.460 0.146 0.000 1.811 10 Y HN 0.454 9.007 8.280 0.455 0.000 0.434 11 T N 1.846 116.413 114.554 0.020 0.000 2.883 11 T HA 0.443 4.825 4.350 -0.174 -0.136 0.296 11 T C -1.537 173.178 174.700 0.026 0.000 1.117 11 T CA -2.074 60.018 62.100 -0.012 0.000 1.006 11 T CB 3.637 72.607 68.868 0.170 0.000 1.191 11 T HN -0.049 8.260 8.240 0.164 0.030 0.508 12 D N 0.001 120.424 120.400 0.038 0.000 5.167 12 D HA -0.407 4.309 4.640 0.086 -0.025 0.237 12 D C -1.065 175.265 176.300 0.049 0.000 1.278 12 D CA 1.743 55.795 54.000 0.086 0.000 1.266 12 D CB -0.211 40.700 40.800 0.186 0.000 0.704 12 D HN -0.270 8.124 8.370 0.041 0.000 0.350 13 G N 0.996 109.821 108.800 0.043 0.000 2.607 13 G HA2 -0.299 3.960 3.960 0.106 0.000 0.613 13 G HA3 -0.299 3.771 3.960 0.034 -0.089 0.613 13 G C -2.550 172.343 174.900 -0.012 0.000 1.099 13 G CA -0.118 45.010 45.100 0.047 0.000 1.280 13 G HN 0.273 8.603 8.290 0.067 0.000 0.573 14 S N 1.793 117.526 115.700 0.055 0.000 2.606 14 S HA 0.251 4.532 4.470 -0.315 0.000 0.290 14 S C -2.627 172.018 174.600 0.075 0.000 1.103 14 S CA 0.067 58.206 58.200 -0.103 0.000 0.870 14 S CB 1.317 64.454 63.200 -0.104 0.000 1.077 14 S HN -0.424 8.032 8.310 0.242 0.000 0.448 15 Y N 0.357 120.645 120.300 -0.020 0.000 2.717 15 Y HA 0.261 4.793 4.550 -0.030 0.000 0.345 15 Y C -2.579 173.301 175.900 -0.033 0.000 1.187 15 Y CA -1.061 57.027 58.100 -0.020 0.000 1.128 15 Y CB 1.423 39.885 38.460 0.004 0.000 1.360 15 Y HN 0.034 8.012 8.280 -0.503 0.000 0.467 16 V N 3.869 123.862 119.914 0.132 0.000 2.443 16 V HA 0.243 4.378 4.120 0.025 0.000 0.293 16 V C -0.699 175.446 176.094 0.085 0.000 1.021 16 V CA -0.948 61.383 62.300 0.053 0.000 0.848 16 V CB 1.147 32.956 31.823 -0.025 0.000 0.998 16 V HN 0.095 8.374 8.190 0.148 0.000 0.424 17 N N 8.572 127.332 118.700 0.099 0.000 3.371 17 N HA -0.332 4.445 4.740 0.061 0.000 0.225 17 N C -0.298 175.255 175.510 0.073 0.000 0.158 17 N CA 2.138 55.229 53.050 0.068 0.000 3.732 17 N CB -0.688 37.815 38.487 0.027 0.000 1.091 17 N HN 0.782 9.225 8.380 0.104 0.000 0.250 18 G N -1.200 107.635 108.800 0.059 0.000 5.103 18 G HA2 0.071 4.028 3.960 -0.005 0.000 0.233 18 G HA3 0.071 4.036 3.960 0.008 0.000 0.233 18 G C -1.777 173.148 174.900 0.042 0.000 0.910 18 G CA 0.172 45.287 45.100 0.025 0.000 0.763 18 G HN 0.134 8.410 8.290 0.055 0.048 0.290 19 Q N 0.022 119.866 119.800 0.074 0.000 2.427 19 Q HA 0.350 4.758 4.340 0.113 0.000 0.232 19 Q C -1.826 174.274 176.000 0.166 0.000 1.018 19 Q CA -1.583 54.269 55.803 0.081 0.000 0.965 19 Q CB 3.881 32.606 28.738 -0.021 0.000 1.232 19 Q HN -0.574 7.749 8.270 0.090 0.000 0.510 20 Y N -5.617 114.713 120.300 0.050 0.000 2.391 20 Y HA 0.355 4.975 4.550 0.118 0.000 0.341 20 Y C -2.591 173.352 175.900 0.072 0.000 0.965 20 Y CA -2.007 56.141 58.100 0.080 0.000 1.067 20 Y CB 2.220 40.721 38.460 0.069 0.000 1.199 20 Y HN -0.067 8.148 8.280 -0.108 0.000 0.450 21 A N 2.639 125.507 122.820 0.080 0.000 2.539 21 A HA 0.500 4.757 4.320 -0.234 -0.078 0.296 21 A C -1.975 175.640 177.584 0.052 0.000 1.073 21 A CA -1.023 50.951 52.037 -0.105 0.000 0.700 21 A CB 3.561 22.416 19.000 -0.241 0.000 1.296 21 A HN -0.268 8.001 8.150 0.198 0.000 0.405 22 W N -1.610 119.640 121.300 -0.083 0.000 2.656 22 W HA 0.469 5.086 4.660 -0.073 0.000 0.327 22 W C -2.885 173.461 176.519 -0.288 0.000 1.041 22 W CA -2.132 55.157 57.345 -0.094 0.000 1.229 22 W CB 1.021 30.516 29.460 0.059 0.000 1.397 22 W HN 0.415 8.089 8.180 -0.843 0.000 0.479 23 A N 2.843 125.545 122.820 -0.197 0.000 2.485 23 A HA 0.289 4.149 4.320 -0.766 0.000 0.292 23 A C -2.558 174.880 177.584 -0.243 0.000 1.147 23 A CA -1.458 50.316 52.037 -0.440 0.000 0.750 23 A CB 3.188 22.014 19.000 -0.291 0.000 1.331 23 A HN 0.148 8.235 8.150 -0.105 0.000 0.419 24 Y N -5.355 115.076 120.300 0.218 0.000 2.677 24 Y HA 0.497 5.440 4.550 0.279 -0.225 0.334 24 Y C -2.782 173.382 175.900 0.440 0.000 1.196 24 Y CA -2.266 56.039 58.100 0.342 0.000 1.059 24 Y CB 1.758 40.485 38.460 0.444 0.000 1.315 24 Y HN 0.163 8.258 8.280 -0.308 0.000 0.455 25 A N -0.566 122.680 122.820 0.709 0.000 2.288 25 A HA 0.284 4.932 4.320 0.547 0.000 0.320 25 A C -1.553 176.406 177.584 0.624 0.000 1.217 25 A CA -0.936 51.445 52.037 0.573 0.000 0.840 25 A CB 1.208 20.437 19.000 0.382 0.000 1.179 25 A HN -0.008 8.513 8.150 0.619 0.000 0.504 26 F N 3.096 123.201 119.950 0.258 0.000 2.450 26 F HA 0.270 4.884 4.527 0.145 0.000 0.332 26 F C -1.177 174.701 175.800 0.130 0.000 1.093 26 F CA -1.290 56.825 58.000 0.192 0.000 1.003 26 F CB 2.733 41.904 39.000 0.285 0.000 1.151 26 F HN 0.288 8.989 8.300 0.667 0.000 0.474 27 V N 2.537 122.535 119.914 0.140 0.000 2.668 27 V HA 0.398 4.735 4.120 0.121 -0.144 0.304 27 V C -1.599 174.475 176.094 -0.034 0.000 1.071 27 V CA -1.005 61.340 62.300 0.075 0.000 0.894 27 V CB 3.692 35.552 31.823 0.062 0.000 1.008 27 V HN 0.272 8.463 8.190 0.003 0.000 0.425 28 K N 5.127 125.482 120.400 -0.074 0.000 2.345 28 K HA 0.317 4.635 4.320 -0.189 -0.111 0.255 28 K C -0.377 176.151 176.600 -0.119 0.000 0.934 28 K CA -1.806 54.353 56.287 -0.212 0.000 0.801 28 K CB 2.584 34.703 32.500 -0.635 0.000 1.137 28 K HN 0.628 8.879 8.250 0.003 0.000 0.424 29 D N 2.467 122.806 120.400 -0.101 0.000 3.079 29 D HA -0.348 4.259 4.640 -0.054 0.000 0.214 29 D C -0.469 175.815 176.300 -0.028 0.000 1.145 29 D CA 1.541 55.507 54.000 -0.056 0.000 0.958 29 D CB 0.140 40.912 40.800 -0.046 0.000 1.117 29 D HN 1.133 9.434 8.370 -0.115 0.000 0.416 30 G N -5.616 103.169 108.800 -0.024 0.000 2.142 30 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.225 30 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.225 30 G C -1.601 173.311 174.900 0.019 0.000 1.015 30 G CA 0.110 45.209 45.100 -0.001 0.000 0.716 30 G HN 0.226 8.426 8.290 -0.039 0.066 0.508 31 K N -3.544 116.870 120.400 0.024 0.000 2.533 31 K HA 0.290 4.639 4.320 0.049 0.000 0.272 31 K C -1.569 175.072 176.600 0.068 0.000 0.985 31 K CA -2.087 54.227 56.287 0.045 0.000 0.876 31 K CB 2.798 35.322 32.500 0.040 0.000 1.452 31 K HN -0.750 7.394 8.250 0.008 0.111 0.439 32 V N 1.990 121.951 119.914 0.078 0.000 2.509 32 V HA -0.209 4.135 4.120 0.130 -0.146 0.297 32 V C 0.119 176.276 176.094 0.105 0.000 1.014 32 V CA 1.643 64.004 62.300 0.101 0.000 1.127 32 V CB -0.939 30.934 31.823 0.082 0.000 0.925 32 V HN 0.326 8.555 8.190 0.065 0.000 0.480 33 H N 9.494 128.543 119.070 -0.036 0.000 2.430 33 H HA 0.062 4.506 4.556 -0.187 0.000 0.297 33 H C -0.455 174.720 175.328 -0.255 0.000 1.016 33 H CA 0.371 56.278 56.048 -0.235 0.000 1.294 33 H CB 2.925 32.440 29.762 -0.412 0.000 1.465 33 H HN 0.255 8.652 8.280 0.196 0.000 0.547 34 Y N -2.880 117.532 120.300 0.187 0.000 2.698 34 Y HA 0.186 4.712 4.550 -0.040 0.000 0.332 34 Y C -1.552 174.392 175.900 0.073 0.000 1.119 34 Y CA -2.080 56.052 58.100 0.052 0.000 1.109 34 Y CB 3.449 41.903 38.460 -0.011 0.000 1.308 34 Y HN -0.752 7.683 8.280 0.258 0.000 0.499 35 E N -1.333 118.986 120.200 0.199 0.000 2.782 35 E HA 0.096 4.542 4.350 0.161 0.000 0.372 35 E C -1.539 175.068 176.600 0.011 0.000 0.944 35 E CA 0.004 56.472 56.400 0.113 0.000 0.749 35 E CB 0.591 30.345 29.700 0.089 0.000 1.453 35 E HN 0.243 8.701 8.360 0.163 0.000 0.402 36 D N 2.532 122.908 120.400 -0.039 0.000 2.751 36 D HA 0.038 4.601 4.640 -0.128 0.000 0.236 36 D C -1.789 174.338 176.300 -0.289 0.000 1.196 36 D CA 0.707 54.619 54.000 -0.146 0.000 0.741 36 D CB 2.274 42.976 40.800 -0.163 0.000 1.474 36 D HN 0.114 8.487 8.370 0.005 0.000 0.452 37 A N 1.580 124.184 122.820 -0.360 0.000 2.452 37 A HA 0.250 4.117 4.320 -0.756 0.000 0.285 37 A C -1.560 175.568 177.584 -0.759 0.000 1.209 37 A CA -1.069 50.617 52.037 -0.586 0.000 0.940 37 A CB 2.476 21.215 19.000 -0.435 0.000 1.440 37 A HN 0.361 8.343 8.150 -0.280 0.000 0.480 38 D N -2.290 117.440 120.400 -1.115 0.000 2.886 38 D HA 0.279 4.473 4.640 -0.743 0.000 0.216 38 D C -2.073 173.556 176.300 -1.118 0.000 1.256 38 D CA 0.126 53.410 54.000 -1.194 0.000 0.844 38 D CB 4.721 44.482 40.800 -1.732 0.000 1.669 38 D HN -0.125 7.550 8.370 -1.159 0.000 0.513 39 V N 0.511 120.047 119.914 -0.629 0.000 2.881 39 V HA 0.268 4.058 4.120 -0.550 0.000 0.316 39 V C -0.503 175.379 176.094 -0.353 0.000 1.070 39 V CA -1.518 60.490 62.300 -0.487 0.000 0.976 39 V CB 2.743 34.345 31.823 -0.368 0.000 1.038 39 V HN 0.184 8.074 8.190 -0.500 0.000 0.446 40 G N 1.389 109.867 108.800 -0.536 0.000 2.849 40 G HA2 0.390 4.321 3.960 -0.048 0.000 0.174 40 G HA3 0.390 4.125 3.960 -0.375 0.000 0.174 40 G C -1.614 173.143 174.900 -0.239 0.000 1.370 40 G CA -0.652 44.255 45.100 -0.322 0.000 1.040 40 G HN -0.172 7.574 8.290 -0.907 0.000 0.582 41 K N -6.186 114.207 120.400 -0.011 0.000 1.680 41 K HA -0.056 4.268 4.320 0.006 0.000 0.100 41 K C -0.085 176.598 176.600 0.138 0.000 2.278 41 K CA 0.034 56.346 56.287 0.042 0.000 1.089 41 K CB 0.197 32.697 32.500 -0.001 0.000 2.511 41 K HN -0.247 8.121 8.250 0.197 0.000 0.393 42 N N 3.685 122.486 118.700 0.170 0.000 2.345 42 N HA 0.024 4.806 4.740 0.071 0.000 0.243 42 N C -0.231 175.344 175.510 0.108 0.000 1.246 42 N CA -0.682 52.437 53.050 0.116 0.000 0.863 42 N CB -0.401 38.143 38.487 0.095 0.000 1.096 42 N HN -0.100 8.393 8.380 0.188 0.000 0.446 43 P HA -0.110 4.328 4.420 0.031 0.000 0.215 43 P C 0.142 177.417 177.300 -0.042 0.000 1.157 43 P CA 2.140 65.246 63.100 0.011 0.000 0.859 43 P CB 0.503 32.202 31.700 -0.000 0.000 0.786 44 A N -2.982 119.790 122.820 -0.079 0.000 1.986 44 A HA -0.231 3.999 4.320 -0.150 0.000 0.220 44 A C 0.805 178.260 177.584 -0.215 0.000 1.171 44 A CA 2.085 54.022 52.037 -0.167 0.000 0.640 44 A CB -0.644 18.215 19.000 -0.236 0.000 0.811 44 A HN -0.105 8.010 8.150 -0.058 0.000 0.451 45 A N -4.713 117.982 122.820 -0.208 0.000 2.197 45 A HA 0.074 4.136 4.320 -0.429 0.000 0.210 45 A C -0.344 176.865 177.584 -0.626 0.000 1.180 45 A CA 1.165 52.930 52.037 -0.453 0.000 0.846 45 A CB 0.571 19.299 19.000 -0.455 0.000 0.884 45 A HN -0.684 7.372 8.150 -0.107 0.030 0.487 46 A N -5.160 117.559 122.820 -0.169 0.000 2.460 46 A HA 0.239 4.583 4.320 0.040 0.000 0.258 46 A C 0.280 177.850 177.584 -0.023 0.000 1.300 46 A CA 0.874 52.929 52.037 0.030 0.000 0.913 46 A CB -0.390 18.750 19.000 0.235 0.000 1.031 46 A HN -0.876 7.094 8.150 -0.065 0.141 0.512 47 T N -0.925 113.577 114.554 -0.086 0.000 3.058 47 T HA 0.095 4.420 4.350 -0.040 0.000 0.278 47 T C 0.001 174.656 174.700 -0.076 0.000 0.974 47 T CA -0.151 61.913 62.100 -0.060 0.000 0.893 47 T CB 0.626 69.469 68.868 -0.041 0.000 1.138 47 T HN -0.468 7.597 8.240 -0.144 0.088 0.529 48 M N 1.450 120.979 119.600 -0.119 0.000 2.723 48 M HA 0.172 4.603 4.480 -0.080 0.000 0.270 48 M C -0.169 176.053 176.300 -0.130 0.000 1.282 48 M CA -0.954 54.277 55.300 -0.115 0.000 0.995 48 M CB -0.340 32.181 32.600 -0.132 0.000 1.430 48 M HN -0.661 7.528 8.290 -0.168 0.000 0.477 49 R N -4.651 115.781 120.500 -0.113 0.000 3.770 49 R HA -0.429 3.845 4.340 -0.110 0.000 0.305 49 R C -1.675 174.544 176.300 -0.135 0.000 1.184 49 R CA 0.897 56.923 56.100 -0.123 0.000 0.823 49 R CB -2.824 27.396 30.300 -0.133 0.000 1.285 49 R HN 0.198 8.308 8.270 -0.094 0.103 0.499 50 N N -10.249 108.385 118.700 -0.111 0.000 2.753 50 N HA -0.418 4.300 4.740 -0.037 0.000 0.251 50 N C 0.620 176.092 175.510 -0.065 0.000 1.097 50 N CA 1.755 54.778 53.050 -0.044 0.000 0.786 50 N CB -1.564 36.926 38.487 0.005 0.000 1.137 50 N HN 0.149 8.427 8.380 -0.123 0.029 0.566 51 V N -1.097 118.737 119.914 -0.133 0.000 2.379 51 V HA -0.395 3.669 4.120 -0.094 0.000 0.245 51 V C 1.085 177.101 176.094 -0.130 0.000 1.044 51 V CA 4.466 66.689 62.300 -0.129 0.000 1.036 51 V CB 0.091 31.811 31.823 -0.172 0.000 0.664 51 V HN -0.266 7.643 8.190 -0.156 0.188 0.453 52 A N -0.626 122.078 122.820 -0.194 0.000 2.032 52 A HA -0.379 3.843 4.320 -0.163 0.000 0.221 52 A C 1.885 179.414 177.584 -0.092 0.000 1.165 52 A CA 2.917 54.836 52.037 -0.197 0.000 0.645 52 A CB -0.864 17.954 19.000 -0.303 0.000 0.807 52 A HN 0.264 8.275 8.150 -0.230 0.000 0.453 53 G N -3.268 105.534 108.800 0.002 0.000 2.394 53 G HA2 -0.351 3.924 3.960 0.525 0.000 0.215 53 G HA3 -0.351 3.959 3.960 0.583 0.000 0.215 53 G C 1.125 176.179 174.900 0.257 0.000 1.165 53 G CA 1.673 46.993 45.100 0.367 0.000 0.784 53 G HN 0.454 8.651 8.290 -0.103 0.031 0.535 54 E N 2.142 122.424 120.200 0.136 0.000 2.038 54 E HA -0.400 4.022 4.350 0.120 0.000 0.195 54 E C 2.344 178.982 176.600 0.063 0.000 1.000 54 E CA 2.665 59.125 56.400 0.099 0.000 0.803 54 E CB -0.118 29.620 29.700 0.064 0.000 0.750 54 E HN -0.734 7.600 8.360 0.095 0.083 0.448 55 I N -1.590 118.961 120.570 -0.032 0.000 2.439 55 I HA -0.276 3.987 4.170 -0.158 -0.188 0.251 55 I C 1.919 177.953 176.117 -0.137 0.000 1.139 55 I CA 3.376 64.575 61.300 -0.169 0.000 1.438 55 I CB -0.128 37.658 38.000 -0.356 0.000 1.085 55 I HN -0.697 7.481 8.210 -0.053 0.000 0.427 56 A N 0.338 123.132 122.820 -0.043 0.000 1.903 56 A HA -0.536 3.651 4.320 -0.221 0.000 0.219 56 A C 1.311 178.916 177.584 0.035 0.000 1.191 56 A CA 3.272 55.271 52.037 -0.063 0.000 0.638 56 A CB -1.177 17.857 19.000 0.057 0.000 0.823 56 A HN -0.247 7.794 8.150 -0.001 0.109 0.451 57 A N -2.511 120.471 122.820 0.270 0.000 1.859 57 A HA -0.406 4.360 4.320 0.744 0.000 0.217 57 A C 1.721 179.484 177.584 0.298 0.000 1.198 57 A CA 3.102 55.409 52.037 0.451 0.000 0.629 57 A CB -1.041 18.168 19.000 0.349 0.000 0.830 57 A HN -0.412 7.898 8.150 0.273 0.003 0.446 58 A N -3.465 119.420 122.820 0.107 0.000 2.032 58 A HA -0.320 4.040 4.320 0.066 0.000 0.221 58 A C 2.082 179.590 177.584 -0.127 0.000 1.165 58 A CA 2.566 54.606 52.037 0.004 0.000 0.645 58 A CB -0.979 17.979 19.000 -0.071 0.000 0.807 58 A HN -0.295 7.900 8.150 0.076 0.000 0.453 59 L N -2.347 118.775 121.223 -0.169 0.000 1.961 59 L HA -0.314 3.923 4.340 -0.172 0.000 0.209 59 L C 2.562 179.132 176.870 -0.500 0.000 1.075 59 L CA 2.801 57.447 54.840 -0.323 0.000 0.749 59 L CB -0.466 41.318 42.059 -0.458 0.000 0.890 59 L HN -0.576 7.416 8.230 -0.143 0.152 0.433 60 Y N -3.227 116.945 120.300 -0.213 0.000 2.384 60 Y HA -0.445 3.990 4.550 -0.192 0.000 0.289 60 Y C 2.175 177.999 175.900 -0.127 0.000 1.152 60 Y CA 3.189 61.194 58.100 -0.157 0.000 1.258 60 Y CB -1.549 36.832 38.460 -0.132 0.000 0.979 60 Y HN -0.434 7.466 8.280 -0.634 0.000 0.549 61 A N -0.808 122.029 122.820 0.028 0.000 1.902 61 A HA -0.289 3.913 4.320 -0.196 0.000 0.217 61 A C 1.887 179.327 177.584 -0.240 0.000 1.181 61 A CA 3.173 55.155 52.037 -0.093 0.000 0.623 61 A CB -1.062 17.969 19.000 0.052 0.000 0.818 61 A HN 0.367 8.527 8.150 0.088 0.043 0.443 62 V N -1.426 118.243 119.914 -0.409 0.000 2.407 62 V HA -0.491 3.449 4.120 -0.300 0.000 0.245 62 V C 1.611 177.471 176.094 -0.390 0.000 1.041 62 V CA 3.893 65.905 62.300 -0.480 0.000 1.040 62 V CB -0.247 31.069 31.823 -0.845 0.000 0.671 62 V HN -0.624 7.184 8.190 -0.480 0.094 0.455 63 K N -0.497 119.603 120.400 -0.500 0.000 2.044 63 K HA -0.408 3.811 4.320 -0.169 0.000 0.210 63 K C 2.809 179.381 176.600 -0.046 0.000 1.049 63 K CA 3.457 59.613 56.287 -0.219 0.000 0.927 63 K CB -0.506 31.917 32.500 -0.128 0.000 0.713 63 K HN -0.608 7.233 8.250 -0.682 0.000 0.443 64 K N -2.504 117.894 120.400 -0.004 0.000 2.167 64 K HA -0.094 4.302 4.320 0.126 0.000 0.203 64 K C 1.878 178.483 176.600 0.008 0.000 1.052 64 K CA 1.318 57.669 56.287 0.107 0.000 0.956 64 K CB -0.099 32.607 32.500 0.343 0.000 0.735 64 K HN -0.579 7.651 8.250 -0.033 0.000 0.451 65 A N -0.683 122.060 122.820 -0.130 0.000 1.986 65 A HA -0.274 3.876 4.320 -0.284 0.000 0.220 65 A C 2.078 179.622 177.584 -0.067 0.000 1.171 65 A CA 3.072 55.005 52.037 -0.174 0.000 0.640 65 A CB -1.150 17.751 19.000 -0.165 0.000 0.811 65 A HN -0.352 7.588 8.150 -0.155 0.117 0.451 66 S N -3.870 111.820 115.700 -0.017 0.000 2.436 66 S HA -0.271 4.209 4.470 0.017 0.000 0.228 66 S C 2.115 176.733 174.600 0.030 0.000 1.014 66 S CA 2.304 60.516 58.200 0.019 0.000 0.950 66 S CB -0.091 63.138 63.200 0.047 0.000 0.784 66 S HN -0.560 7.709 8.310 -0.025 0.026 0.504 67 Q N 0.978 120.806 119.800 0.047 0.000 2.083 67 Q HA -0.218 4.162 4.340 0.067 0.000 0.198 67 Q C 1.628 177.668 176.000 0.067 0.000 0.969 67 Q CA 2.452 58.300 55.803 0.075 0.000 0.838 67 Q CB 0.402 29.212 28.738 0.120 0.000 0.900 67 Q HN -0.348 7.799 8.270 0.046 0.150 0.436 68 L N -5.287 115.965 121.223 0.048 0.000 2.599 68 L HA 0.019 4.376 4.340 0.028 0.000 0.230 68 L C 0.260 177.109 176.870 -0.035 0.000 1.141 68 L CA 0.145 54.989 54.840 0.006 0.000 0.877 68 L CB 0.043 42.086 42.059 -0.028 0.000 1.009 68 L HN -0.535 7.718 8.230 0.038 0.000 0.447 69 G N -2.344 106.444 108.800 -0.019 0.000 2.187 69 G HA2 -0.388 3.567 3.960 -0.008 0.000 0.261 69 G HA3 -0.388 3.560 3.960 -0.019 0.000 0.261 69 G C -0.292 174.584 174.900 -0.040 0.000 1.000 69 G CA 0.952 46.039 45.100 -0.021 0.000 0.718 69 G HN -0.590 7.488 8.290 -0.002 0.211 0.519 70 V N -5.094 114.782 119.914 -0.064 0.000 3.345 70 V HA 0.335 4.419 4.120 -0.061 0.000 0.308 70 V C -1.815 174.240 176.094 -0.064 0.000 1.168 70 V CA -3.261 58.993 62.300 -0.077 0.000 1.024 70 V CB 1.757 33.509 31.823 -0.119 0.000 1.211 70 V HN -0.799 7.290 8.190 -0.074 0.057 0.461 71 K N -1.902 118.465 120.400 -0.056 0.000 2.477 71 K HA 0.381 4.697 4.320 -0.007 0.000 0.255 71 K C -1.295 175.293 176.600 -0.020 0.000 0.952 71 K CA -1.169 55.106 56.287 -0.020 0.000 0.826 71 K CB 3.322 35.823 32.500 0.000 0.000 1.331 71 K HN -0.590 7.827 8.250 -0.063 -0.205 0.437 72 I N -3.858 116.729 120.570 0.028 0.000 3.204 72 I HA 0.346 4.525 4.170 0.015 0.000 0.313 72 I C -0.167 175.990 176.117 0.067 0.000 1.082 72 I CA -2.530 58.798 61.300 0.047 0.000 1.033 72 I CB 2.021 40.069 38.000 0.080 0.000 1.304 72 I HN -0.068 8.185 8.210 0.073 0.000 0.536 73 R N 0.408 120.956 120.500 0.080 0.000 2.488 73 R HA -0.132 4.218 4.340 0.017 0.000 0.317 73 R C -0.116 176.192 176.300 0.013 0.000 0.941 73 R CA 1.374 57.504 56.100 0.050 0.000 1.076 73 R CB -0.366 29.990 30.300 0.093 0.000 0.917 73 R HN 0.396 8.729 8.270 0.104 0.000 0.407 74 I N -1.785 118.764 120.570 -0.035 0.000 4.398 74 I HA 0.183 4.278 4.170 -0.126 0.000 0.310 74 I C -1.086 174.941 176.117 -0.150 0.000 1.232 74 I CA -0.489 60.757 61.300 -0.091 0.000 1.312 74 I CB 1.680 39.645 38.000 -0.059 0.000 1.347 74 I HN -0.162 8.026 8.210 -0.036 0.000 0.454 75 L N 1.930 123.072 121.223 -0.134 0.000 2.699 75 L HA -0.183 3.945 4.340 -0.355 0.000 0.283 75 L C -0.250 176.538 176.870 -0.137 0.000 1.166 75 L CA 0.840 55.552 54.840 -0.214 0.000 1.043 75 L CB -2.429 39.555 42.059 -0.124 0.000 1.369 75 L HN -0.394 7.780 8.230 -0.092 0.000 0.462 76 H N -0.433 118.616 119.070 -0.035 0.000 2.741 76 H HA -0.405 4.177 4.556 0.043 0.000 0.305 76 H C -0.388 174.947 175.328 0.011 0.000 1.169 76 H CA 0.835 56.878 56.048 -0.008 0.000 1.144 76 H CB -2.201 27.528 29.762 -0.055 0.000 1.397 76 H HN 0.251 8.265 8.280 -0.442 0.000 0.409 77 D N -1.460 118.949 120.400 0.015 0.000 2.103 77 D HA -0.368 4.313 4.640 0.068 0.000 0.190 77 D C 0.808 177.185 176.300 0.129 0.000 0.997 77 D CA 2.352 56.347 54.000 -0.008 0.000 0.833 77 D CB 0.621 41.277 40.800 -0.241 0.000 0.961 77 D HN -0.739 7.473 8.370 -0.088 0.105 0.447 78 Y N -3.491 116.691 120.300 -0.197 0.000 2.749 78 Y HA -0.608 3.932 4.550 -0.018 0.000 0.477 78 Y C -0.474 175.507 175.900 0.134 0.000 1.115 78 Y CA 2.533 60.615 58.100 -0.031 0.000 2.869 78 Y CB -0.655 37.800 38.460 -0.009 0.000 1.077 78 Y HN -0.124 8.056 8.280 -0.166 0.000 0.595 79 A N -1.904 121.089 122.820 0.289 0.000 6.359 79 A HA -0.410 4.035 4.320 0.208 0.000 0.256 79 A C 1.007 178.770 177.584 0.297 0.000 2.122 79 A CA 1.069 53.290 52.037 0.307 0.000 0.707 79 A CB -0.975 18.314 19.000 0.481 0.000 1.048 79 A HN -0.070 8.206 8.150 0.267 0.034 0.373 80 G N -2.100 106.947 108.800 0.411 0.000 2.443 80 G HA2 -0.240 4.025 3.960 0.494 0.000 0.219 80 G HA3 -0.240 4.181 3.960 0.746 -0.014 0.219 80 G C 1.449 176.550 174.900 0.336 0.000 1.131 80 G CA 1.808 47.226 45.100 0.529 0.000 0.775 80 G HN 0.612 9.183 8.290 0.470 0.000 0.547 81 I N 2.343 123.115 120.570 0.336 0.000 2.394 81 I HA -0.424 3.982 4.170 0.392 0.000 0.251 81 I C 0.909 176.883 176.117 -0.239 0.000 1.136 81 I CA 1.793 63.174 61.300 0.135 0.000 1.425 81 I CB -0.334 37.665 38.000 -0.003 0.000 1.079 81 I HN -0.431 8.005 8.210 0.428 0.031 0.425 82 A N -2.249 120.550 122.820 -0.036 0.000 2.209 82 A HA -0.200 3.872 4.320 -0.414 0.000 0.212 82 A C 0.726 178.125 177.584 -0.310 0.000 1.158 82 A CA 1.556 53.396 52.037 -0.329 0.000 0.742 82 A CB -1.065 17.535 19.000 -0.666 0.000 0.790 82 A HN -0.351 7.892 8.150 0.187 0.019 0.472 83 F N 0.041 119.811 119.950 -0.299 0.000 2.060 83 F HA -0.290 4.192 4.527 -0.074 0.000 0.295 83 F C 1.098 176.782 175.800 -0.193 0.000 1.120 83 F CA 3.689 61.558 58.000 -0.219 0.000 1.205 83 F CB 0.610 39.412 39.000 -0.331 0.000 0.986 83 F HN -0.558 7.527 8.300 -0.007 0.211 0.470 84 W N -2.120 119.069 121.300 -0.186 0.000 2.770 84 W HA -0.011 4.621 4.660 -0.047 0.000 0.256 84 W C 0.259 176.739 176.519 -0.065 0.000 1.291 84 W CA 0.591 57.879 57.345 -0.096 0.000 1.396 84 W CB -1.378 28.030 29.460 -0.087 0.000 1.114 84 W HN -0.114 8.065 8.180 -0.001 0.000 0.637 85 A N 0.586 122.847 122.820 -0.931 0.000 2.076 85 A HA -0.235 3.467 4.320 -1.047 -0.010 0.220 85 A C 0.733 178.086 177.584 -0.385 0.000 1.160 85 A CA 2.512 54.049 52.037 -0.832 0.000 0.653 85 A CB -0.833 17.740 19.000 -0.712 0.000 0.801 85 A HN -0.622 6.892 8.150 -0.846 0.128 0.455 86 T N -4.754 109.627 114.554 -0.287 0.000 2.977 86 T HA -0.199 4.045 4.350 -0.177 0.000 0.271 86 T C 0.875 175.519 174.700 -0.093 0.000 1.105 86 T CA 0.980 62.974 62.100 -0.178 0.000 1.116 86 T CB 0.459 69.221 68.868 -0.177 0.000 0.878 86 T HN -0.738 7.260 8.240 -0.317 0.052 0.509 87 G N 1.349 110.128 108.800 -0.034 0.000 2.788 87 G HA2 -0.288 3.739 3.960 0.111 0.000 0.301 87 G HA3 -0.288 3.676 3.960 0.007 0.000 0.301 87 G C -0.690 174.266 174.900 0.093 0.000 1.000 87 G CA -0.093 45.037 45.100 0.050 0.000 1.267 87 G HN -0.363 7.725 8.290 -0.050 0.172 0.578 88 E N 0.475 120.813 120.200 0.230 0.000 2.340 88 E HA 0.064 4.504 4.350 0.149 0.000 0.198 88 E C -0.350 176.415 176.600 0.276 0.000 0.961 88 E CA 0.984 57.543 56.400 0.266 0.000 0.905 88 E CB 1.848 31.796 29.700 0.413 0.000 0.884 88 E HN 0.292 8.857 8.360 0.342 0.000 0.491 89 W N -2.322 119.071 121.300 0.156 0.000 3.118 89 W HA 0.129 4.778 4.660 -0.017 0.000 0.328 89 W C -1.839 174.709 176.519 0.049 0.000 1.239 89 W CA -0.760 56.602 57.345 0.027 0.000 1.176 89 W CB 2.645 31.997 29.460 -0.180 0.000 1.433 89 W HN -0.458 7.991 8.180 0.449 0.000 0.562 90 K N 1.086 121.693 120.400 0.345 0.000 2.494 90 K HA -0.233 4.157 4.320 0.116 0.000 0.273 90 K C 0.371 177.126 176.600 0.259 0.000 0.970 90 K CA 0.895 57.325 56.287 0.238 0.000 0.963 90 K CB 0.498 33.133 32.500 0.224 0.000 0.913 90 K HN -0.142 8.265 8.250 0.262 0.000 0.502 91 A N 3.065 125.980 122.820 0.159 0.000 1.933 91 A HA -0.234 4.216 4.320 0.186 -0.019 0.218 91 A C 0.886 178.519 177.584 0.083 0.000 1.175 91 A CA 2.666 54.784 52.037 0.135 0.000 0.628 91 A CB -0.046 19.007 19.000 0.088 0.000 0.814 91 A HN 0.373 8.593 8.150 0.116 0.000 0.444 92 K N -4.867 115.569 120.400 0.060 0.000 2.063 92 K HA -0.305 3.975 4.320 -0.066 0.000 0.208 92 K C 0.203 176.771 176.600 -0.053 0.000 1.048 92 K CA 1.777 58.056 56.287 -0.014 0.000 0.928 92 K CB -0.326 32.177 32.500 0.004 0.000 0.713 92 K HN -0.125 8.161 8.250 0.084 0.015 0.442 93 N N -0.429 118.283 118.700 0.019 0.000 2.301 93 N HA -0.171 4.450 4.740 -0.198 0.000 0.267 93 N C -1.028 174.431 175.510 -0.086 0.000 1.304 93 N CA 1.288 54.273 53.050 -0.109 0.000 0.851 93 N CB 0.097 38.462 38.487 -0.203 0.000 1.070 93 N HN -0.577 7.880 8.380 0.140 0.006 0.483 94 E N 0.543 120.665 120.200 -0.131 0.000 9.128 94 E HA -0.395 3.921 4.350 -0.057 0.000 0.466 94 E C -0.194 176.343 176.600 -0.105 0.000 1.362 94 E CA 1.287 57.641 56.400 -0.078 0.000 2.366 94 E CB 0.278 29.950 29.700 -0.046 0.000 1.025 94 E HN 0.092 8.349 8.360 -0.172 0.000 0.333 95 F N -1.339 118.576 119.950 -0.058 0.000 2.773 95 F HA 0.105 4.622 4.527 -0.016 0.000 0.304 95 F C 1.752 177.539 175.800 -0.022 0.000 1.129 95 F CA 1.180 59.158 58.000 -0.037 0.000 1.378 95 F CB 0.219 39.188 39.000 -0.052 0.000 1.095 95 F HN 0.618 9.030 8.300 0.187 0.000 0.565 96 T N 0.987 115.593 114.554 0.086 0.000 2.822 96 T HA -0.450 3.924 4.350 0.041 0.000 0.270 96 T C 1.702 176.521 174.700 0.198 0.000 1.064 96 T CA 4.006 66.143 62.100 0.062 0.000 1.131 96 T CB -1.022 67.772 68.868 -0.123 0.000 0.858 96 T HN 0.140 8.309 8.240 0.029 0.088 0.483 97 Q N 2.260 122.151 119.800 0.151 0.000 2.096 97 Q HA -0.405 4.216 4.340 0.184 -0.170 0.208 97 Q C 2.125 178.218 176.000 0.155 0.000 0.993 97 Q CA 3.749 59.640 55.803 0.146 0.000 0.862 97 Q CB -0.290 28.483 28.738 0.059 0.000 0.915 97 Q HN -0.259 8.026 8.270 0.089 0.038 0.416 98 A N -1.258 121.665 122.820 0.172 0.000 1.997 98 A HA -0.326 4.060 4.320 0.110 0.000 0.221 98 A C 1.581 179.261 177.584 0.160 0.000 1.172 98 A CA 2.853 54.982 52.037 0.152 0.000 0.645 98 A CB -1.087 18.018 19.000 0.174 0.000 0.813 98 A HN -0.337 7.926 8.150 0.196 0.004 0.454 99 Y N 0.381 120.725 120.300 0.073 0.000 2.081 99 Y HA -0.494 4.082 4.550 0.044 0.000 0.280 99 Y C 1.653 177.591 175.900 0.062 0.000 1.163 99 Y CA 2.100 60.247 58.100 0.078 0.000 1.135 99 Y CB -0.666 37.893 38.460 0.164 0.000 0.970 99 Y HN 0.058 8.382 8.280 0.324 0.150 0.498 100 A N -3.023 119.735 122.820 -0.104 0.000 1.978 100 A HA -0.441 3.611 4.320 -0.447 0.000 0.220 100 A C 1.971 179.459 177.584 -0.159 0.000 1.170 100 A CA 2.994 54.894 52.037 -0.229 0.000 0.636 100 A CB -0.833 18.114 19.000 -0.089 0.000 0.810 100 A HN -0.286 7.933 8.150 0.114 0.000 0.448 101 K N -2.121 118.230 120.400 -0.080 0.000 2.031 101 K HA -0.228 4.038 4.320 -0.090 0.000 0.205 101 K C 2.355 178.860 176.600 -0.158 0.000 1.049 101 K CA 2.710 58.946 56.287 -0.086 0.000 0.939 101 K CB -0.013 32.467 32.500 -0.034 0.000 0.717 101 K HN -0.831 7.278 8.250 -0.020 0.128 0.438 102 L N -0.495 120.635 121.223 -0.156 0.000 2.261 102 L HA -0.344 3.783 4.340 -0.356 0.000 0.216 102 L C 1.884 178.341 176.870 -0.689 0.000 1.114 102 L CA 2.400 57.039 54.840 -0.337 0.000 0.777 102 L CB -0.330 41.665 42.059 -0.107 0.000 0.910 102 L HN 0.390 8.475 8.230 -0.062 0.107 0.440 103 M N 0.185 119.586 119.600 -0.331 0.000 2.126 103 M HA -0.430 4.141 4.480 0.151 0.000 0.259 103 M C 2.180 178.357 176.300 -0.205 0.000 1.073 103 M CA 3.836 59.050 55.300 -0.143 0.000 1.103 103 M CB -0.636 31.894 32.600 -0.117 0.000 1.284 103 M HN -0.475 7.510 8.290 -0.243 0.160 0.420 104 N N -1.782 116.805 118.700 -0.187 0.000 2.205 104 N HA -0.340 4.341 4.740 -0.097 0.000 0.186 104 N C 2.951 178.361 175.510 -0.166 0.000 1.015 104 N CA 3.116 56.083 53.050 -0.138 0.000 0.862 104 N CB -0.380 38.041 38.487 -0.110 0.000 0.986 104 N HN -0.081 8.191 8.380 -0.179 0.000 0.429 105 Q N -0.136 119.480 119.800 -0.306 0.000 2.112 105 Q HA -0.285 3.963 4.340 -0.154 0.000 0.206 105 Q C 1.038 176.940 176.000 -0.162 0.000 0.987 105 Q CA 2.827 58.457 55.803 -0.289 0.000 0.858 105 Q CB 0.574 29.055 28.738 -0.428 0.000 0.905 105 Q HN -0.434 7.507 8.270 -0.366 0.110 0.420 106 Y N -9.789 110.558 120.300 0.077 0.000 2.696 106 Y HA 0.242 4.835 4.550 0.072 0.000 0.255 106 Y C -2.063 173.942 175.900 0.175 0.000 1.103 106 Y CA -3.513 54.648 58.100 0.103 0.000 1.126 106 Y CB -1.159 37.354 38.460 0.088 0.000 1.197 106 Y HN -0.656 7.145 8.280 -0.791 0.005 0.574 107 R N 1.913 122.555 120.500 0.237 0.000 2.298 107 R HA -0.177 4.302 4.340 0.232 0.000 0.310 107 R C -0.130 176.212 176.300 0.069 0.000 1.068 107 R CA 0.840 57.021 56.100 0.134 0.000 0.957 107 R CB -0.014 30.262 30.300 -0.039 0.000 1.003 107 R HN -0.741 7.457 8.270 0.075 0.117 0.454 108 G N 6.235 115.062 108.800 0.045 0.000 3.655 108 G HA2 -0.069 3.881 3.960 -0.016 0.000 0.219 108 G HA3 -0.069 3.919 3.960 0.048 0.000 0.219 108 G C -0.682 174.244 174.900 0.042 0.000 0.933 108 G CA 0.146 45.263 45.100 0.027 0.000 0.856 108 G HN 0.665 8.971 8.290 0.028 0.000 0.523 109 I N -3.451 117.188 120.570 0.115 0.000 3.616 109 I HA 0.295 4.501 4.170 0.060 0.000 0.296 109 I C -1.015 175.196 176.117 0.157 0.000 1.226 109 I CA 0.027 61.396 61.300 0.115 0.000 1.394 109 I CB 1.361 39.432 38.000 0.119 0.000 1.171 109 I HN -0.372 7.957 8.210 0.199 0.000 0.442 110 Y N -2.436 117.899 120.300 0.058 0.000 2.675 110 Y HA 0.378 4.952 4.550 0.041 0.000 0.328 110 Y C -2.154 173.799 175.900 0.089 0.000 1.092 110 Y CA -2.572 55.575 58.100 0.079 0.000 1.190 110 Y CB 2.309 40.854 38.460 0.142 0.000 1.350 110 Y HN -0.636 7.873 8.280 0.381 0.000 0.525 111 S N -0.855 114.785 115.700 -0.100 0.000 2.556 111 S HA 0.217 4.425 4.470 -0.438 0.000 0.271 111 S C -1.442 173.160 174.600 0.003 0.000 1.135 111 S CA -0.596 57.472 58.200 -0.219 0.000 0.858 111 S CB 2.842 65.948 63.200 -0.156 0.000 1.114 111 S HN 0.384 8.843 8.310 0.248 0.000 0.468 112 F N 0.098 119.986 119.950 -0.103 0.000 2.858 112 F HA 0.212 4.760 4.527 0.035 0.000 0.319 112 F C -1.076 174.670 175.800 -0.091 0.000 1.166 112 F CA -0.107 57.888 58.000 -0.008 0.000 0.899 112 F CB 3.241 42.316 39.000 0.125 0.000 1.332 112 F HN 0.103 8.375 8.300 -0.046 0.000 0.461 113 E N 1.180 121.491 120.200 0.186 0.000 2.790 113 E HA 0.193 4.529 4.350 -0.023 0.000 0.256 113 E C -1.002 175.558 176.600 -0.067 0.000 1.246 113 E CA -0.303 56.093 56.400 -0.007 0.000 1.041 113 E CB 1.606 31.237 29.700 -0.115 0.000 1.272 113 E HN 0.130 8.728 8.360 0.397 0.000 0.603 114 K N 1.107 121.435 120.400 -0.120 0.000 2.349 114 K HA -0.043 4.199 4.320 -0.130 0.000 0.288 114 K C -0.979 175.489 176.600 -0.220 0.000 1.058 114 K CA 0.192 56.394 56.287 -0.141 0.000 0.953 114 K CB -0.254 32.183 32.500 -0.104 0.000 0.997 114 K HN 0.164 8.346 8.250 -0.113 0.000 0.477 115 V N 3.301 123.083 119.914 -0.220 0.000 2.326 115 V HA 0.227 4.047 4.120 -0.501 0.000 0.281 115 V C -1.044 175.090 176.094 0.066 0.000 1.015 115 V CA -2.492 59.648 62.300 -0.267 0.000 0.823 115 V CB 0.176 31.816 31.823 -0.305 0.000 1.009 115 V HN 0.272 8.353 8.190 -0.183 0.000 0.436 116 K N 5.532 126.016 120.400 0.140 0.000 1.975 116 K HA -0.264 4.143 4.320 0.146 0.000 0.217 116 K C -0.352 176.502 176.600 0.422 0.000 1.037 116 K CA 2.768 59.199 56.287 0.241 0.000 0.971 116 K CB 0.614 33.237 32.500 0.205 0.000 0.749 116 K HN 0.404 8.662 8.250 0.015 0.000 0.444 117 A N -7.635 115.547 122.820 0.603 0.000 2.428 117 A HA 0.039 4.590 4.320 0.385 0.000 0.304 117 A C -2.548 175.180 177.584 0.239 0.000 1.085 117 A CA -0.149 52.122 52.037 0.391 0.000 0.605 117 A CB 1.081 20.212 19.000 0.218 0.000 1.393 117 A HN -0.262 8.283 8.150 0.658 0.000 0.541 118 H N -1.541 117.444 119.070 -0.142 0.000 4.462 118 H HA -0.392 4.034 4.556 -0.218 0.000 0.253 118 H C -1.884 173.226 175.328 -0.364 0.000 0.554 118 H CA 1.498 57.441 56.048 -0.176 0.000 0.688 118 H CB -0.204 29.591 29.762 0.055 0.000 1.017 118 H HN 0.007 8.278 8.280 -0.015 0.000 0.299 119 S N 1.830 117.056 115.700 -0.791 0.000 2.660 119 S HA 0.101 4.511 4.470 -0.100 0.000 0.264 119 S C -2.162 172.270 174.600 -0.279 0.000 1.131 119 S CA 0.159 58.133 58.200 -0.376 0.000 0.846 119 S CB 2.188 65.158 63.200 -0.383 0.000 1.151 119 S HN 0.055 7.525 8.310 -1.401 0.000 0.486 120 G N 0.572 109.437 108.800 0.109 0.000 2.258 120 G HA2 -0.126 3.766 3.960 -0.112 0.000 0.182 120 G HA3 -0.126 3.786 3.960 -0.079 0.000 0.182 120 G C -2.021 172.897 174.900 0.030 0.000 1.790 120 G CA 0.315 45.404 45.100 -0.018 0.000 1.128 120 G HN 0.109 8.719 8.290 0.534 0.000 0.606 121 N N 1.970 120.505 118.700 -0.275 0.000 3.386 121 N HA 0.033 4.652 4.740 -0.202 0.000 0.305 121 N C -1.027 174.044 175.510 -0.733 0.000 1.380 121 N CA -0.507 52.308 53.050 -0.393 0.000 0.832 121 N CB 1.121 39.488 38.487 -0.200 0.000 1.714 121 N HN -0.258 7.841 8.380 -0.469 0.000 0.419 122 E N -1.339 118.526 120.200 -0.558 0.000 2.501 122 E HA 0.139 4.242 4.350 -0.412 0.000 0.201 122 E C 0.324 176.695 176.600 -0.382 0.000 1.016 122 E CA 0.355 56.508 56.400 -0.411 0.000 0.920 122 E CB 0.174 29.771 29.700 -0.171 0.000 1.023 122 E HN 0.419 8.529 8.360 -0.415 0.000 0.474 123 F N -2.289 117.487 119.950 -0.290 0.000 2.236 123 F HA -0.371 4.045 4.527 -0.185 0.000 0.302 123 F C 0.243 176.078 175.800 0.060 0.000 1.073 123 F CA 0.915 58.773 58.000 -0.236 0.000 1.336 123 F CB -1.286 37.406 39.000 -0.514 0.000 1.040 123 F HN -0.084 7.497 8.300 -1.076 0.074 0.507 124 N N -2.737 115.964 118.700 0.002 0.000 2.250 124 N HA -0.271 4.726 4.740 0.429 0.000 0.181 124 N C 1.640 177.251 175.510 0.169 0.000 1.017 124 N CA 2.041 55.215 53.050 0.206 0.000 0.866 124 N CB -0.519 38.007 38.487 0.064 0.000 0.985 124 N HN -0.214 7.674 8.380 -0.765 0.033 0.429 125 D N 1.300 121.732 120.400 0.053 0.000 2.271 125 D HA -0.291 4.467 4.640 0.076 -0.072 0.207 125 D C 1.898 178.286 176.300 0.146 0.000 0.983 125 D CA 3.505 57.551 54.000 0.077 0.000 0.878 125 D CB -0.556 40.255 40.800 0.019 0.000 0.920 125 D HN -0.491 7.739 8.370 -0.078 0.094 0.479 126 Y N 1.356 121.709 120.300 0.088 0.000 2.193 126 Y HA -0.445 4.159 4.550 0.090 0.000 0.285 126 Y C 0.985 176.972 175.900 0.144 0.000 1.166 126 Y CA 3.263 61.435 58.100 0.119 0.000 1.181 126 Y CB -0.199 38.361 38.460 0.165 0.000 0.976 126 Y HN -0.680 7.642 8.280 0.314 0.146 0.520 127 V N -3.864 116.198 119.914 0.247 0.000 2.688 127 V HA -0.508 3.754 4.120 0.136 -0.060 0.256 127 V C 1.529 177.675 176.094 0.087 0.000 1.084 127 V CA 2.722 65.130 62.300 0.179 0.000 1.103 127 V CB -0.958 31.043 31.823 0.297 0.000 0.688 127 V HN -0.188 8.118 8.190 0.393 0.120 0.480 128 D N 0.997 121.439 120.400 0.070 0.000 2.084 128 D HA -0.308 4.416 4.640 0.141 0.000 0.194 128 D C 2.196 178.461 176.300 -0.059 0.000 0.990 128 D CA 3.349 57.381 54.000 0.054 0.000 0.826 128 D CB -0.706 40.120 40.800 0.043 0.000 0.971 128 D HN 0.313 8.539 8.370 0.080 0.192 0.453 129 M N -0.444 119.067 119.600 -0.148 0.000 2.156 129 M HA -0.276 4.129 4.480 -0.125 0.000 0.264 129 M C 1.735 177.902 176.300 -0.221 0.000 1.067 129 M CA 2.965 58.156 55.300 -0.180 0.000 1.131 129 M CB 0.219 32.702 32.600 -0.194 0.000 1.368 129 M HN -0.701 7.487 8.290 -0.170 0.000 0.416 130 K N -1.211 118.985 120.400 -0.340 0.000 2.002 130 K HA -0.297 3.899 4.320 -0.207 0.000 0.209 130 K C 2.476 179.027 176.600 -0.081 0.000 1.048 130 K CA 2.456 58.607 56.287 -0.228 0.000 0.930 130 K CB -0.238 32.124 32.500 -0.230 0.000 0.714 130 K HN -0.572 7.374 8.250 -0.506 0.000 0.438 131 A N -0.497 122.324 122.820 0.001 0.000 1.986 131 A HA -0.245 4.281 4.320 0.130 -0.128 0.220 131 A C 1.851 179.415 177.584 -0.033 0.000 1.171 131 A CA 3.140 55.216 52.037 0.064 0.000 0.640 131 A CB -0.723 18.368 19.000 0.151 0.000 0.811 131 A HN 0.360 8.392 8.150 0.002 0.120 0.451 132 K N -2.173 118.173 120.400 -0.091 0.000 2.160 132 K HA -0.371 3.885 4.320 -0.106 0.000 0.206 132 K C 2.152 178.658 176.600 -0.157 0.000 1.047 132 K CA 3.392 59.609 56.287 -0.117 0.000 0.930 132 K CB -0.366 32.063 32.500 -0.117 0.000 0.720 132 K HN -0.452 7.629 8.250 -0.092 0.113 0.450 133 S N -2.897 112.646 115.700 -0.262 0.000 2.406 133 S HA -0.188 4.067 4.470 -0.359 0.000 0.228 133 S C 1.211 175.533 174.600 -0.463 0.000 1.020 133 S CA 2.209 60.109 58.200 -0.499 0.000 0.965 133 S CB -0.073 62.577 63.200 -0.917 0.000 0.798 133 S HN -0.196 7.830 8.310 -0.240 0.140 0.488 134 A N 1.069 123.786 122.820 -0.173 0.000 1.898 134 A HA -0.033 4.528 4.320 0.402 0.000 0.214 134 A C 1.224 178.866 177.584 0.096 0.000 1.183 134 A CA 1.989 54.134 52.037 0.180 0.000 0.622 134 A CB -0.214 18.971 19.000 0.308 0.000 0.824 134 A HN -0.354 7.577 8.150 -0.140 0.135 0.444 135 L N -2.117 119.124 121.223 0.030 0.000 1.971 135 L HA -0.324 4.042 4.340 0.043 0.000 0.215 135 L C 0.323 177.198 176.870 0.009 0.000 1.072 135 L CA 1.819 56.667 54.840 0.014 0.000 0.758 135 L CB 0.649 42.684 42.059 -0.038 0.000 0.889 135 L HN -0.068 8.163 8.230 0.002 0.000 0.433 136 G N -2.482 106.306 108.800 -0.020 0.000 2.329 136 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.234 136 G HA3 -0.048 3.912 3.960 0.001 0.000 0.234 136 G C -1.044 173.837 174.900 -0.032 0.000 2.693 136 G CA -0.908 44.184 45.100 -0.014 0.000 1.036 136 G HN -0.642 7.619 8.290 -0.048 0.000 0.602 137 I N 1.039 121.579 120.570 -0.051 0.000 2.740 137 I HA 0.210 4.356 4.170 -0.039 0.000 0.303 137 I C 0.012 176.104 176.117 -0.042 0.000 1.044 137 I CA -1.940 59.330 61.300 -0.050 0.000 1.064 137 I CB 2.068 40.028 38.000 -0.066 0.000 1.249 137 I HN -0.220 7.949 8.210 -0.069 0.000 0.433 138 R N 2.359 122.841 120.500 -0.029 0.000 2.553 138 R HA 0.197 4.528 4.340 -0.015 0.000 0.263 138 R C -1.067 175.221 176.300 -0.019 0.000 1.066 138 R CA -0.015 56.074 56.100 -0.018 0.000 1.135 138 R CB 0.888 31.182 30.300 -0.011 0.000 1.148 138 R HN 0.317 8.570 8.270 -0.029 0.000 0.558 139 D N -1.032 119.363 120.400 -0.008 0.000 2.827 139 D HA 0.272 4.909 4.640 -0.005 0.000 0.336 139 D C -2.057 174.251 176.300 0.013 0.000 1.374 139 D CA -0.412 53.586 54.000 -0.002 0.000 0.794 139 D CB 1.664 42.459 40.800 -0.009 0.000 1.364 139 D HN 0.057 8.427 8.370 -0.001 0.000 0.464 140 L N 1.125 122.361 121.223 0.021 0.000 2.635 140 L HA 0.335 4.706 4.340 0.052 0.000 0.251 140 L C -1.917 174.985 176.870 0.053 0.000 1.056 140 L CA 0.158 55.022 54.840 0.041 0.000 0.936 140 L CB 1.099 43.178 42.059 0.033 0.000 1.162 140 L HN 0.169 8.408 8.230 0.014 0.000 0.481 141 E N 0.933 121.182 120.200 0.082 0.000 2.422 141 E HA 0.143 4.539 4.350 0.078 0.000 0.280 141 E C -1.616 175.075 176.600 0.152 0.000 1.091 141 E CA -0.612 55.828 56.400 0.068 0.000 0.849 141 E CB 2.560 32.253 29.700 -0.012 0.000 1.353 141 E HN 0.096 8.510 8.360 0.091 0.000 0.449 142 H N -1.583 117.512 119.070 0.042 0.000 3.021 142 H HA 0.416 5.027 4.556 0.092 0.000 0.293 142 H C -1.526 173.853 175.328 0.085 0.000 1.244 142 H CA -0.024 56.064 56.048 0.066 0.000 1.596 142 H CB -0.078 29.713 29.762 0.049 0.000 1.720 142 H HN 0.351 8.390 8.280 -0.403 0.000 0.537 143 H N 2.742 121.759 119.070 -0.088 0.000 3.014 143 H HA 0.173 4.492 4.556 -0.396 0.000 0.337 143 H C -1.647 173.607 175.328 -0.123 0.000 1.320 143 H CA -0.670 55.243 56.048 -0.225 0.000 1.128 143 H CB 1.586 31.254 29.762 -0.156 0.000 1.862 143 H HN 0.395 8.771 8.280 0.160 0.000 0.536 144 H N -0.204 118.739 119.070 -0.212 0.000 2.876 144 H HA 0.234 4.750 4.556 -0.067 0.000 0.284 144 H C -2.016 173.223 175.328 -0.149 0.000 1.445 144 H CA -0.822 55.148 56.048 -0.131 0.000 1.141 144 H CB 2.523 32.246 29.762 -0.064 0.000 1.816 144 H HN 0.416 8.076 8.280 -1.033 0.000 0.511 145 H N -0.785 118.283 119.070 -0.003 0.000 2.960 145 H HA 0.252 4.863 4.556 0.093 0.000 0.303 145 H C -1.034 174.179 175.328 -0.192 0.000 1.412 145 H CA -0.433 55.609 56.048 -0.010 0.000 1.227 145 H CB 2.927 32.682 29.762 -0.013 0.000 1.912 145 H HN 0.178 8.537 8.280 0.132 0.000 0.583 146 H N -0.235 118.896 119.070 0.101 0.000 2.865 146 H HA 0.416 4.996 4.556 0.041 0.000 0.362 146 H C -0.897 174.555 175.328 0.208 0.000 1.114 146 H CA 0.125 56.215 56.048 0.070 0.000 1.208 146 H CB 1.226 30.969 29.762 -0.032 0.000 1.727 146 H HN 0.287 8.670 8.280 0.171 0.000 0.534 147 H N 0.000 119.124 119.070 0.090 0.000 2.539 147 H HA 0.000 4.610 4.556 0.090 0.000 0.296 147 H CA 0.000 56.095 56.048 0.079 0.000 1.023 147 H CB 0.000 29.831 29.762 0.116 0.000 1.292 147 H HN 0.000 8.358 8.280 0.131 0.000 0.496