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 1nmv_3_A DATA FIRST_RESID 1 DATA SEQUENCE MADEEKLPPG WEKRMSRSSG RVYYFNHITN ASQWERPSGN SSSGGKNGQG DATA SEQUENCE EPARVRCSHL LVKHSQSRRP SSWRQEKITR TKEEALELIN GYIQKIKSGE DATA SEQUENCE EDFESLASQF SDCSSAKARG DLGAFSRGQM QKPFEDASFA LRTGEMSGPV DATA SEQUENCE FTDSGIHIIL RTE 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 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N -0.728 122.098 122.820 0.009 0.000 1.790 2 A HA 0.087 4.414 4.320 0.011 0.000 0.174 2 A C -1.328 176.263 177.584 0.013 0.000 2.050 2 A CA 0.040 52.084 52.037 0.011 0.000 1.622 2 A CB 0.287 19.295 19.000 0.013 0.000 1.619 2 A HN -0.342 7.814 8.150 0.009 0.000 0.280 3 D N 1.186 121.593 120.400 0.012 0.000 2.554 3 D HA -0.064 4.586 4.640 0.016 0.000 0.251 3 D C -0.220 176.087 176.300 0.012 0.000 1.213 3 D CA 0.894 54.902 54.000 0.013 0.000 0.900 3 D CB 0.324 41.131 40.800 0.012 0.000 1.135 3 D HN -0.179 8.198 8.370 0.011 0.000 0.522 4 E N 2.011 122.220 120.200 0.014 0.000 2.446 4 E HA 0.172 4.526 4.350 0.007 0.000 0.251 4 E C -0.141 176.464 176.600 0.008 0.000 1.087 4 E CA -0.766 55.640 56.400 0.010 0.000 0.937 4 E CB 1.365 31.072 29.700 0.012 0.000 1.254 4 E HN 0.011 8.382 8.360 0.018 0.000 0.479 5 E N 0.822 121.023 120.200 0.002 0.000 2.331 5 E HA 0.212 4.564 4.350 0.004 0.000 0.243 5 E C -1.073 175.519 176.600 -0.013 0.000 0.925 5 E CA -0.503 55.895 56.400 -0.002 0.000 0.760 5 E CB -0.449 29.248 29.700 -0.005 0.000 1.254 5 E HN 0.211 8.571 8.360 -0.001 0.000 0.419 6 K N 0.730 121.124 120.400 -0.010 0.000 2.889 6 K HA 0.233 4.525 4.320 -0.048 0.000 0.290 6 K C -1.207 175.380 176.600 -0.020 0.000 1.035 6 K CA -0.715 55.552 56.287 -0.034 0.000 0.776 6 K CB 0.771 33.241 32.500 -0.050 0.000 1.457 6 K HN 0.013 8.265 8.250 0.003 0.000 0.363 7 L N 0.046 121.229 121.223 -0.066 0.000 3.546 7 L HA -0.292 3.958 4.340 -0.150 0.000 0.668 7 L C -2.168 174.733 176.870 0.052 0.000 1.139 7 L CA -0.491 54.334 54.840 -0.026 0.000 1.122 7 L CB -1.777 40.328 42.059 0.078 0.000 1.545 7 L HN 0.272 8.424 8.230 -0.130 0.000 0.851 8 P HA 0.231 4.695 4.420 0.073 0.000 0.272 8 P C -2.106 175.319 177.300 0.208 0.000 1.248 8 P CA -1.506 61.662 63.100 0.113 0.000 0.799 8 P CB -0.300 31.467 31.700 0.112 0.000 0.997 9 P HA -0.087 4.404 4.420 0.118 0.000 0.266 9 P C 0.479 177.867 177.300 0.147 0.000 1.195 9 P CA 1.164 64.342 63.100 0.130 0.000 0.768 9 P CB 0.090 31.838 31.700 0.080 0.000 0.838 10 G N 0.965 109.834 108.800 0.115 0.000 2.268 10 G HA2 -0.258 3.766 3.960 0.107 0.000 0.240 10 G HA3 -0.258 3.678 3.960 -0.040 0.000 0.240 10 G C -0.473 174.419 174.900 -0.013 0.000 1.010 10 G CA -0.336 44.795 45.100 0.052 0.000 0.618 10 G HN 0.279 8.639 8.290 0.116 0.000 0.516 11 W N 0.376 121.690 121.300 0.025 0.000 2.365 11 W HA 0.184 4.951 4.660 -0.096 -0.165 0.316 11 W C -0.589 175.957 176.519 0.046 0.000 1.164 11 W CA 0.341 57.681 57.345 -0.008 0.000 1.204 11 W CB 1.180 30.642 29.460 0.004 0.000 1.213 11 W HN -0.657 7.625 8.180 0.336 0.099 0.539 12 E N 2.737 123.094 120.200 0.262 0.000 2.372 12 E HA 0.271 4.735 4.350 0.189 0.000 0.279 12 E C -1.730 174.908 176.600 0.064 0.000 0.946 12 E CA -1.620 54.888 56.400 0.181 0.000 0.769 12 E CB 4.062 33.889 29.700 0.211 0.000 1.230 12 E HN 0.565 9.034 8.360 0.181 0.000 0.442 13 K N 3.321 123.702 120.400 -0.032 0.000 2.276 13 K HA 0.429 4.699 4.320 -0.373 -0.174 0.283 13 K C -0.143 176.308 176.600 -0.249 0.000 1.044 13 K CA -0.083 56.060 56.287 -0.239 0.000 0.944 13 K CB 0.493 32.840 32.500 -0.255 0.000 1.012 13 K HN 0.331 8.589 8.250 0.015 0.000 0.472 14 R N 3.226 123.452 120.500 -0.456 0.000 2.795 14 R HA 0.318 4.546 4.340 -0.186 0.000 0.275 14 R C -1.994 174.161 176.300 -0.242 0.000 0.981 14 R CA -1.306 54.583 56.100 -0.353 0.000 0.917 14 R CB 4.223 34.277 30.300 -0.410 0.000 1.202 14 R HN -0.087 7.756 8.270 -0.713 0.000 0.469 15 M N 2.005 121.581 119.600 -0.039 0.000 2.249 15 M HA 0.034 4.756 4.480 0.123 -0.168 0.351 15 M C 0.150 176.557 176.300 0.177 0.000 1.180 15 M CA 0.549 55.900 55.300 0.086 0.000 1.127 15 M CB 1.357 33.988 32.600 0.053 0.000 1.546 15 M HN 0.275 8.537 8.290 -0.046 0.000 0.461 16 S N 3.484 119.318 115.700 0.224 0.000 2.647 16 S HA -0.049 4.488 4.470 0.112 0.000 0.251 16 S C 0.028 174.672 174.600 0.074 0.000 1.320 16 S CA 1.005 59.287 58.200 0.137 0.000 0.968 16 S CB 0.907 64.193 63.200 0.143 0.000 1.005 16 S HN 0.087 8.548 8.310 0.252 0.000 0.576 17 R N 1.572 122.092 120.500 0.034 0.000 2.710 17 R HA -0.292 4.054 4.340 0.010 0.000 0.301 17 R C -0.432 175.886 176.300 0.030 0.000 1.331 17 R CA 1.087 57.198 56.100 0.019 0.000 0.996 17 R CB -1.314 28.989 30.300 0.006 0.000 1.075 17 R HN 0.342 8.623 8.270 0.018 0.000 0.500 18 S N 0.145 115.864 115.700 0.031 0.000 3.295 18 S HA -0.364 4.124 4.470 0.029 0.000 0.353 18 S C -0.254 174.368 174.600 0.037 0.000 1.155 18 S CA 1.265 59.483 58.200 0.029 0.000 0.996 18 S CB -1.218 61.993 63.200 0.018 0.000 0.932 18 S HN 0.230 8.546 8.310 0.029 0.012 0.556 19 S N 1.490 117.222 115.700 0.054 0.000 2.309 19 S HA -0.094 4.404 4.470 0.046 0.000 0.206 19 S C 1.229 175.866 174.600 0.062 0.000 1.028 19 S CA 1.277 59.514 58.200 0.061 0.000 0.972 19 S CB 0.789 64.040 63.200 0.086 0.000 0.961 19 S HN -0.399 7.778 8.310 0.063 0.171 0.449 20 G N -2.174 106.678 108.800 0.087 0.000 3.724 20 G HA2 -0.091 3.907 3.960 0.062 0.000 0.212 20 G HA3 -0.091 3.906 3.960 0.061 0.000 0.212 20 G C -1.322 173.643 174.900 0.108 0.000 0.928 20 G CA -0.187 44.959 45.100 0.077 0.000 0.879 20 G HN -0.313 8.047 8.290 0.116 0.000 0.424 21 R N 2.134 122.733 120.500 0.165 0.000 2.370 21 R HA 0.085 4.531 4.340 0.176 0.000 0.309 21 R C -0.936 175.566 176.300 0.336 0.000 1.059 21 R CA -0.502 55.749 56.100 0.253 0.000 0.981 21 R CB 0.072 30.556 30.300 0.306 0.000 0.972 21 R HN -0.253 8.115 8.270 0.162 0.000 0.437 22 V N 6.187 126.239 119.914 0.231 0.000 2.339 22 V HA 0.143 4.425 4.120 0.092 -0.107 0.261 22 V C 0.263 176.383 176.094 0.043 0.000 1.058 22 V CA -1.321 61.032 62.300 0.088 0.000 0.897 22 V CB -1.143 30.651 31.823 -0.049 0.000 1.052 22 V HN 0.355 8.653 8.190 0.179 0.000 0.480 23 Y N 5.391 125.618 120.300 -0.123 0.000 2.455 23 Y HA 0.375 4.956 4.550 0.050 0.000 0.398 23 Y C -1.927 173.757 175.900 -0.360 0.000 1.386 23 Y CA -2.286 55.634 58.100 -0.300 0.000 1.816 23 Y CB 0.611 38.471 38.460 -0.999 0.000 1.740 23 Y HN 0.080 8.528 8.280 0.280 0.000 0.612 24 Y N -4.657 115.638 120.300 -0.009 0.000 2.376 24 Y HA 0.229 4.774 4.550 -0.009 0.000 0.340 24 Y C -1.763 174.325 175.900 0.314 0.000 0.965 24 Y CA -1.440 56.736 58.100 0.128 0.000 1.078 24 Y CB 2.256 40.870 38.460 0.258 0.000 1.193 24 Y HN 0.017 8.603 8.280 0.509 0.000 0.452 25 F N 3.288 123.258 119.950 0.033 0.000 2.591 25 F HA 0.951 5.592 4.527 -0.181 -0.223 0.309 25 F C -2.512 172.833 175.800 -0.758 0.000 1.098 25 F CA -2.058 55.766 58.000 -0.294 0.000 0.937 25 F CB 4.690 43.491 39.000 -0.333 0.000 1.250 25 F HN 0.501 8.926 8.300 0.207 0.000 0.447 26 N N 5.574 123.025 118.700 -2.081 0.000 2.372 26 N HA 0.522 4.622 4.740 -1.434 -0.221 0.291 26 N C -0.265 174.274 175.510 -1.618 0.000 1.024 26 N CA -1.700 50.207 53.050 -1.905 0.000 0.873 26 N CB 3.029 40.141 38.487 -2.292 0.000 1.206 26 N HN 0.474 7.453 8.380 -2.156 0.107 0.486 27 H N 6.098 124.747 119.070 -0.701 0.000 2.482 27 H HA -0.082 4.296 4.556 -0.297 0.000 0.286 27 H C 1.172 176.326 175.328 -0.290 0.000 1.017 27 H CA 2.566 58.410 56.048 -0.341 0.000 1.322 27 H CB 0.375 30.083 29.762 -0.090 0.000 1.426 27 H HN 0.531 8.413 8.280 -0.663 0.000 0.546 28 I N -0.012 120.431 120.570 -0.212 0.000 2.208 28 I HA -0.229 3.895 4.170 -0.077 0.000 0.245 28 I C 1.533 177.546 176.117 -0.173 0.000 1.097 28 I CA 2.520 63.730 61.300 -0.150 0.000 1.363 28 I CB -0.510 37.410 38.000 -0.134 0.000 1.051 28 I HN -0.067 8.022 8.210 -0.292 -0.054 0.413 29 T N -7.080 107.296 114.554 -0.297 0.000 3.040 29 T HA 0.028 4.292 4.350 -0.143 0.000 0.266 29 T C -0.402 174.128 174.700 -0.283 0.000 1.005 29 T CA -0.522 61.436 62.100 -0.235 0.000 0.906 29 T CB 1.536 70.280 68.868 -0.206 0.000 1.082 29 T HN 0.083 8.449 8.240 -0.458 -0.401 0.531 30 N N -0.581 117.843 118.700 -0.460 0.000 2.740 30 N HA -0.485 3.893 4.740 -0.765 -0.097 0.248 30 N C -1.729 173.539 175.510 -0.403 0.000 1.062 30 N CA 1.505 54.305 53.050 -0.417 0.000 0.704 30 N CB -1.550 36.958 38.487 0.036 0.000 0.968 30 N HN -0.325 7.543 8.380 -0.541 0.188 0.547 31 A N -2.335 120.028 122.820 -0.760 0.000 2.301 31 A HA 0.285 4.550 4.320 -0.091 0.000 0.312 31 A C -1.542 175.925 177.584 -0.195 0.000 1.182 31 A CA -0.534 51.295 52.037 -0.346 0.000 0.826 31 A CB 2.194 21.042 19.000 -0.254 0.000 1.134 31 A HN -0.633 6.871 8.150 -1.061 0.009 0.501 32 S N 2.401 118.236 115.700 0.226 0.000 2.519 32 S HA 0.802 5.827 4.470 0.663 -0.158 0.309 32 S C -0.934 173.787 174.600 0.202 0.000 1.100 32 S CA -1.319 57.143 58.200 0.435 0.000 1.059 32 S CB 2.116 65.533 63.200 0.361 0.000 1.008 32 S HN 0.185 8.587 8.310 0.154 0.000 0.478 33 Q N 0.430 120.399 119.800 0.282 0.000 2.756 33 Q HA 0.230 4.499 4.340 -0.118 0.000 0.295 33 Q C -2.123 173.976 176.000 0.165 0.000 0.903 33 Q CA -0.812 55.055 55.803 0.105 0.000 0.768 33 Q CB 2.218 31.075 28.738 0.199 0.000 1.472 33 Q HN 0.672 9.266 8.270 0.539 0.000 0.416 34 W N -0.368 121.124 121.300 0.320 0.000 1.998 34 W HA -0.090 4.932 4.660 0.603 0.000 0.441 34 W C -0.126 176.483 176.519 0.149 0.000 1.859 34 W CA 0.614 58.174 57.345 0.359 0.000 2.071 34 W CB 0.658 30.250 29.460 0.221 0.000 1.474 34 W HN 0.151 8.496 8.180 0.275 0.000 0.734 35 E N -3.560 116.872 120.200 0.386 0.000 9.227 35 E HA -0.354 4.005 4.350 0.015 0.000 0.395 35 E C -1.675 174.474 176.600 -0.752 0.000 1.429 35 E CA 1.399 57.757 56.400 -0.071 0.000 2.482 35 E CB 0.442 30.131 29.700 -0.019 0.000 1.056 35 E HN -0.027 8.736 8.360 0.672 0.000 0.417 36 R N 1.264 121.386 120.500 -0.629 0.000 2.491 36 R HA -0.039 3.584 4.340 -1.196 0.000 0.283 36 R C -0.965 174.922 176.300 -0.689 0.000 1.072 36 R CA -0.897 54.746 56.100 -0.762 0.000 1.048 36 R CB 0.325 30.384 30.300 -0.402 0.000 0.983 36 R HN 0.243 8.303 8.270 -0.351 0.000 0.450 37 P HA 0.112 4.018 4.420 -0.857 0.000 0.222 37 P C -1.118 175.746 177.300 -0.726 0.000 1.157 37 P CA 0.620 63.035 63.100 -1.140 0.000 0.816 37 P CB 0.980 31.029 31.700 -2.752 0.000 0.813 38 S N 0.031 115.386 115.700 -0.575 0.000 2.576 38 S HA -0.176 4.113 4.470 -0.302 0.000 0.272 38 S C 2.121 176.587 174.600 -0.223 0.000 1.352 38 S CA 1.765 59.768 58.200 -0.328 0.000 1.021 38 S CB -0.229 62.829 63.200 -0.237 0.000 0.887 38 S HN -0.450 7.497 8.310 -0.606 0.000 0.542 39 G N 1.978 110.693 108.800 -0.142 0.000 2.269 39 G HA2 -0.404 3.513 3.960 -0.073 0.000 0.277 39 G HA3 -0.404 3.499 3.960 -0.095 0.000 0.277 39 G C -0.719 174.123 174.900 -0.097 0.000 1.008 39 G CA 1.312 46.352 45.100 -0.099 0.000 0.774 39 G HN 0.613 8.829 8.290 -0.123 0.000 0.511 40 N N -1.283 117.349 118.700 -0.113 0.000 2.663 40 N HA 0.315 5.015 4.740 -0.066 0.000 0.250 40 N C -0.240 175.246 175.510 -0.039 0.000 1.043 40 N CA 0.544 53.542 53.050 -0.087 0.000 0.929 40 N CB 2.656 41.064 38.487 -0.132 0.000 1.665 40 N HN -0.302 7.946 8.380 -0.138 0.049 0.484 41 S N -2.155 113.529 115.700 -0.026 0.000 2.815 41 S HA 0.161 4.648 4.470 0.027 0.000 0.296 41 S C -2.340 172.320 174.600 0.099 0.000 1.224 41 S CA -0.215 58.010 58.200 0.042 0.000 0.938 41 S CB 0.962 64.207 63.200 0.075 0.000 1.285 41 S HN -0.469 7.796 8.310 -0.074 0.000 0.549 42 S N 0.172 115.954 115.700 0.137 0.000 3.282 42 S HA -0.199 4.342 4.470 0.118 0.000 0.856 42 S C -1.739 172.928 174.600 0.111 0.000 1.110 42 S CA 1.115 59.418 58.200 0.172 0.000 1.106 42 S CB 0.317 63.772 63.200 0.426 0.000 0.770 42 S HN 0.315 8.689 8.310 0.106 0.000 0.262 43 S N 3.853 119.600 115.700 0.077 0.000 2.545 43 S HA 0.162 4.667 4.470 0.060 0.000 0.259 43 S C 0.696 175.318 174.600 0.038 0.000 1.092 43 S CA 0.286 58.518 58.200 0.052 0.000 1.054 43 S CB 1.438 64.658 63.200 0.034 0.000 1.146 43 S HN -0.194 8.155 8.310 0.065 0.000 0.447 44 G N 3.991 112.816 108.800 0.041 0.000 4.084 44 G HA2 0.201 4.172 3.960 0.018 0.000 0.293 44 G HA3 0.201 4.179 3.960 0.030 0.000 0.293 44 G C -0.734 174.179 174.900 0.022 0.000 1.303 44 G CA -0.150 44.966 45.100 0.027 0.000 1.289 44 G HN 0.477 8.799 8.290 0.053 0.000 0.609 45 G N -0.915 107.897 108.800 0.020 0.000 2.356 45 G HA2 -0.096 3.873 3.960 0.015 0.000 0.294 45 G HA3 -0.096 3.875 3.960 0.018 0.000 0.294 45 G C -0.156 174.753 174.900 0.015 0.000 1.423 45 G CA 0.042 45.152 45.100 0.017 0.000 0.806 45 G HN -0.957 7.268 8.290 0.021 0.077 0.527 46 K N -1.271 119.137 120.400 0.013 0.000 1.973 46 K HA -0.088 4.239 4.320 0.012 0.000 0.212 46 K C 0.349 176.954 176.600 0.009 0.000 1.047 46 K CA 1.140 57.434 56.287 0.012 0.000 0.937 46 K CB 0.184 32.691 32.500 0.013 0.000 0.721 46 K HN -0.008 8.251 8.250 0.014 0.000 0.440 47 N N -4.419 114.286 118.700 0.008 0.000 3.545 47 N HA -0.028 4.716 4.740 0.005 0.000 0.227 47 N C -1.769 173.744 175.510 0.004 0.000 1.380 47 N CA -0.089 52.963 53.050 0.005 0.000 0.892 47 N CB 1.057 39.545 38.487 0.000 0.000 1.441 47 N HN -0.536 7.849 8.380 0.010 0.000 0.497 48 G N 0.173 108.974 108.800 0.002 0.000 2.389 48 G HA2 -0.057 3.905 3.960 0.004 0.000 0.287 48 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.287 48 G C -0.342 174.557 174.900 -0.000 0.000 1.126 48 G CA 0.867 45.968 45.100 0.001 0.000 1.073 48 G HN 0.153 8.443 8.290 0.000 0.000 0.429 49 Q N 1.422 121.222 119.800 0.002 0.000 0.567 49 Q HA -0.412 3.929 4.340 0.003 0.000 0.319 49 Q C -0.064 175.935 176.000 -0.002 0.000 1.079 49 Q CA 1.031 56.834 55.803 0.001 0.000 0.350 49 Q CB 0.163 28.900 28.738 -0.002 0.000 5.449 49 Q HN -0.099 8.173 8.270 0.004 0.000 0.341 50 G N -0.264 108.534 108.800 -0.004 0.000 3.129 50 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.385 50 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.385 50 G C -1.588 173.309 174.900 -0.004 0.000 1.046 50 G CA 0.432 45.527 45.100 -0.008 0.000 0.933 50 G HN 0.208 8.496 8.290 -0.003 0.000 0.424 51 E N 2.864 123.063 120.200 -0.001 0.000 3.386 51 E HA 0.149 4.507 4.350 0.013 0.000 0.236 51 E C -2.004 174.601 176.600 0.009 0.000 1.227 51 E CA -2.594 53.812 56.400 0.010 0.000 0.970 51 E CB 0.744 30.455 29.700 0.018 0.000 1.343 51 E HN 0.050 8.407 8.360 -0.004 0.000 0.397 52 P HA 0.127 4.533 4.420 -0.023 0.000 0.274 52 P C -0.851 176.461 177.300 0.019 0.000 1.291 52 P CA -0.195 62.889 63.100 -0.026 0.000 0.815 52 P CB 0.393 32.041 31.700 -0.086 0.000 0.897 53 A N 4.913 127.763 122.820 0.050 0.000 2.235 53 A HA -0.130 4.296 4.320 0.176 0.000 0.208 53 A C -1.050 176.627 177.584 0.155 0.000 1.172 53 A CA 0.871 52.979 52.037 0.118 0.000 0.786 53 A CB 0.480 19.529 19.000 0.082 0.000 0.804 53 A HN 0.481 8.647 8.150 0.028 0.000 0.479 54 R N -1.921 118.607 120.500 0.047 0.000 2.584 54 R HA 0.705 5.206 4.340 0.103 -0.099 0.276 54 R C -2.068 174.107 176.300 -0.209 0.000 1.046 54 R CA -0.669 55.422 56.100 -0.014 0.000 0.906 54 R CB 2.670 32.969 30.300 -0.001 0.000 1.215 54 R HN -0.701 7.488 8.270 -0.007 0.077 0.449 55 V N -2.337 117.318 119.914 -0.433 0.000 3.141 55 V HA 0.581 4.493 4.120 -0.347 0.000 0.312 55 V C -2.193 173.529 176.094 -0.620 0.000 1.157 55 V CA -2.887 59.107 62.300 -0.510 0.000 1.041 55 V CB 4.029 35.472 31.823 -0.633 0.000 1.071 55 V HN 0.375 8.262 8.190 -0.506 0.000 0.441 56 R N 1.199 121.471 120.500 -0.380 0.000 2.255 56 R HA 0.343 4.695 4.340 -0.274 -0.176 0.326 56 R C -1.163 175.056 176.300 -0.136 0.000 0.986 56 R CA -0.731 55.225 56.100 -0.240 0.000 0.847 56 R CB 1.124 31.357 30.300 -0.111 0.000 1.111 56 R HN 0.415 8.506 8.270 -0.299 0.000 0.452 57 C N 5.202 124.541 119.300 0.064 0.000 2.898 57 C HA 0.943 5.558 4.460 0.047 -0.127 0.304 57 C C -1.317 173.851 174.990 0.296 0.000 1.237 57 C CA -2.277 56.862 59.018 0.201 0.000 1.529 57 C CB 4.546 32.518 27.740 0.387 0.000 2.021 57 C HN -0.083 8.249 8.230 0.170 0.000 0.474 58 S N 1.258 117.040 115.700 0.136 0.000 2.537 58 S HA 0.415 5.197 4.470 0.342 -0.107 0.301 58 S C -1.879 172.864 174.600 0.239 0.000 1.092 58 S CA -1.021 57.292 58.200 0.188 0.000 1.048 58 S CB 1.698 64.916 63.200 0.031 0.000 1.053 58 S HN 0.622 8.929 8.310 -0.006 0.000 0.501 59 H N -1.212 118.118 119.070 0.432 0.000 3.008 59 H HA 1.039 6.135 4.556 0.513 -0.231 0.354 59 H C -2.582 173.141 175.328 0.658 0.000 1.252 59 H CA -2.094 54.300 56.048 0.577 0.000 1.117 59 H CB 3.966 34.099 29.762 0.619 0.000 1.857 59 H HN 0.451 9.071 8.280 0.769 0.122 0.547 60 L N 0.675 122.005 121.223 0.179 0.000 2.404 60 L HA 0.362 4.480 4.340 -0.370 0.000 0.272 60 L C -2.440 174.219 176.870 -0.352 0.000 0.980 60 L CA -1.533 53.153 54.840 -0.257 0.000 0.836 60 L CB 3.265 45.082 42.059 -0.402 0.000 1.238 60 L HN 0.270 8.766 8.230 0.443 0.000 0.408 61 L N 7.250 128.147 121.223 -0.543 0.000 2.312 61 L HA 0.562 4.466 4.340 -0.976 -0.149 0.281 61 L C -1.848 174.829 176.870 -0.322 0.000 1.070 61 L CA -0.916 53.518 54.840 -0.677 0.000 0.805 61 L CB 1.580 43.228 42.059 -0.685 0.000 1.174 61 L HN 0.378 8.296 8.230 -0.520 0.000 0.434 62 V N 8.068 127.832 119.914 -0.251 0.000 2.445 62 V HA 0.367 4.671 4.120 -0.094 -0.241 0.283 62 V C -0.906 175.156 176.094 -0.054 0.000 1.014 62 V CA -1.226 61.013 62.300 -0.103 0.000 0.852 62 V CB 2.262 34.058 31.823 -0.046 0.000 1.021 62 V HN 0.677 8.675 8.190 -0.321 0.000 0.435 63 K N 6.407 126.759 120.400 -0.081 0.000 2.159 63 K HA 0.145 4.488 4.320 -0.196 -0.140 0.242 63 K C -0.594 175.989 176.600 -0.030 0.000 1.043 63 K CA -0.760 55.451 56.287 -0.127 0.000 0.856 63 K CB 0.633 33.050 32.500 -0.139 0.000 1.072 63 K HN 0.021 8.482 8.250 -0.102 -0.273 0.514 64 H N -9.421 109.661 119.070 0.020 0.000 3.003 64 H HA 0.358 5.028 4.556 0.013 -0.106 0.327 64 H C 1.434 176.784 175.328 0.036 0.000 1.353 64 H CA -1.268 54.799 56.048 0.032 0.000 1.142 64 H CB 2.637 32.442 29.762 0.071 0.000 1.864 64 H HN 0.044 8.051 8.280 -0.456 0.000 0.529 65 S N 1.004 116.820 115.700 0.194 0.000 2.423 65 S HA -0.297 4.351 4.470 0.066 -0.139 0.238 65 S C 1.084 175.781 174.600 0.162 0.000 1.028 65 S CA 2.917 61.190 58.200 0.123 0.000 1.000 65 S CB 0.095 63.350 63.200 0.092 0.000 0.797 65 S HN 0.323 8.653 8.310 0.193 0.096 0.487 66 Q N -1.163 118.859 119.800 0.370 0.000 2.320 66 Q HA 0.071 4.521 4.340 0.183 0.000 0.201 66 Q C -0.601 175.578 176.000 0.298 0.000 0.910 66 Q CA -0.414 55.595 55.803 0.343 0.000 0.946 66 Q CB 0.187 29.102 28.738 0.296 0.000 1.062 66 Q HN -0.386 8.194 8.270 0.582 0.039 0.503 67 S N -0.853 114.816 115.700 -0.052 0.000 2.572 67 S HA -0.135 4.158 4.470 -0.295 0.000 0.279 67 S C 0.334 174.897 174.600 -0.062 0.000 1.341 67 S CA 0.049 58.065 58.200 -0.306 0.000 1.043 67 S CB 1.197 64.094 63.200 -0.505 0.000 0.887 67 S HN -0.043 8.034 8.310 -0.040 0.209 0.516 68 R N 4.286 124.773 120.500 -0.021 0.000 2.081 68 R HA -0.193 4.160 4.340 0.022 0.000 0.235 68 R C 0.084 176.379 176.300 -0.008 0.000 1.131 68 R CA 1.865 57.969 56.100 0.007 0.000 0.960 68 R CB 0.551 30.863 30.300 0.021 0.000 0.856 68 R HN 0.010 8.269 8.270 -0.020 0.000 0.436 69 R N -3.975 116.510 120.500 -0.025 0.000 2.629 69 R HA 0.444 4.775 4.340 -0.015 0.000 0.275 69 R C -2.452 173.823 176.300 -0.041 0.000 1.719 69 R CA -3.364 52.723 56.100 -0.021 0.000 1.472 69 R CB -0.065 30.232 30.300 -0.004 0.000 1.237 69 R HN -0.287 7.952 8.270 -0.039 0.008 0.589 70 P HA 0.126 4.490 4.420 -0.093 0.000 0.249 70 P C -1.733 175.537 177.300 -0.051 0.000 1.737 70 P CA 0.067 63.128 63.100 -0.065 0.000 1.128 70 P CB -1.329 30.340 31.700 -0.052 0.000 1.942 71 S N 1.892 117.561 115.700 -0.051 0.000 2.556 71 S HA 0.235 4.766 4.470 -0.061 -0.098 0.280 71 S C -1.666 172.906 174.600 -0.048 0.000 1.141 71 S CA -0.043 58.129 58.200 -0.046 0.000 0.883 71 S CB 3.502 66.689 63.200 -0.021 0.000 1.103 71 S HN 0.019 8.266 8.310 -0.052 0.031 0.453 72 S N 2.064 117.720 115.700 -0.074 0.000 2.655 72 S HA 0.281 4.769 4.470 0.030 0.000 0.266 72 S C -0.020 174.533 174.600 -0.079 0.000 1.149 72 S CA -0.025 58.130 58.200 -0.075 0.000 0.818 72 S CB 2.374 65.449 63.200 -0.208 0.000 1.130 72 S HN 1.048 9.185 8.310 -0.086 0.122 0.476 73 W N -0.358 120.935 121.300 -0.012 0.000 2.468 73 W HA -0.142 4.511 4.660 -0.012 0.000 0.262 73 W C -0.217 176.291 176.519 -0.019 0.000 1.241 73 W CA 1.968 59.305 57.345 -0.014 0.000 1.232 73 W CB -0.749 28.701 29.460 -0.016 0.000 1.124 73 W HN 0.470 8.785 8.180 0.225 0.000 0.597 74 R N -1.692 118.326 120.500 -0.802 0.000 2.173 74 R HA 0.049 4.063 4.340 -0.543 0.000 0.208 74 R C -0.408 175.700 176.300 -0.320 0.000 1.035 74 R CA 0.553 56.222 56.100 -0.717 0.000 1.004 74 R CB 0.095 29.769 30.300 -1.043 0.000 0.917 74 R HN -0.238 7.345 8.270 -1.060 0.051 0.462 75 Q N -3.763 115.887 119.800 -0.251 0.000 2.590 75 Q HA 0.196 4.475 4.340 -0.103 0.000 0.295 75 Q C -1.589 174.358 176.000 -0.089 0.000 0.973 75 Q CA -0.439 55.283 55.803 -0.136 0.000 0.768 75 Q CB 3.013 31.674 28.738 -0.130 0.000 1.479 75 Q HN -0.836 7.147 8.270 -0.299 0.107 0.419 76 E N -0.029 120.138 120.200 -0.054 0.000 2.332 76 E HA 0.133 4.465 4.350 -0.031 0.000 0.202 76 E C -0.389 176.193 176.600 -0.030 0.000 0.877 76 E CA 0.816 57.197 56.400 -0.033 0.000 0.979 76 E CB 1.380 31.070 29.700 -0.017 0.000 0.969 76 E HN 0.392 8.721 8.360 -0.051 0.000 0.495 77 K N -0.183 120.198 120.400 -0.032 0.000 2.592 77 K HA 0.285 4.693 4.320 -0.023 -0.102 0.212 77 K C -1.377 175.206 176.600 -0.028 0.000 1.013 77 K CA -1.119 55.154 56.287 -0.024 0.000 1.034 77 K CB -0.169 32.322 32.500 -0.015 0.000 1.292 77 K HN -0.460 7.769 8.250 -0.035 0.000 0.521 78 I N 4.799 125.347 120.570 -0.036 0.000 2.371 78 I HA 0.005 4.155 4.170 -0.033 0.000 0.290 78 I C -0.172 175.938 176.117 -0.012 0.000 1.028 78 I CA 0.195 61.474 61.300 -0.035 0.000 1.345 78 I CB 0.695 38.661 38.000 -0.056 0.000 1.407 78 I HN -0.274 7.912 8.210 -0.041 0.000 0.501 79 T N 4.665 119.220 114.554 0.002 0.000 3.487 79 T HA 0.193 4.613 4.350 0.034 -0.050 0.287 79 T C -1.195 173.527 174.700 0.037 0.000 1.004 79 T CA -1.302 60.812 62.100 0.023 0.000 0.977 79 T CB 0.466 69.343 68.868 0.015 0.000 1.180 79 T HN 0.295 8.532 8.240 -0.004 0.000 0.490 80 R N 2.837 123.364 120.500 0.045 0.000 2.309 80 R HA 0.055 4.411 4.340 0.027 0.000 0.331 80 R C 0.099 176.454 176.300 0.091 0.000 1.116 80 R CA -0.410 55.720 56.100 0.050 0.000 0.970 80 R CB -0.954 29.368 30.300 0.036 0.000 1.024 80 R HN -0.278 8.013 8.270 0.036 0.000 0.472 81 T N 2.850 117.439 114.554 0.058 0.000 2.589 81 T HA -0.141 4.254 4.350 0.075 0.000 0.342 81 T C 1.403 176.129 174.700 0.044 0.000 1.044 81 T CA 0.125 62.257 62.100 0.053 0.000 1.020 81 T CB 0.880 69.763 68.868 0.025 0.000 1.070 81 T HN -0.295 7.967 8.240 0.037 0.000 0.524 82 K N 2.282 122.694 120.400 0.019 0.000 2.020 82 K HA -0.558 3.789 4.320 0.046 0.000 0.212 82 K C 2.319 178.935 176.600 0.026 0.000 1.050 82 K CA 4.758 61.061 56.287 0.028 0.000 0.929 82 K CB -0.382 32.122 32.500 0.006 0.000 0.714 82 K HN 0.711 8.967 8.250 0.009 0.000 0.443 83 E N -2.443 117.760 120.200 0.005 0.000 2.085 83 E HA -0.327 4.015 4.350 -0.013 0.000 0.194 83 E C 2.372 178.953 176.600 -0.031 0.000 0.994 83 E CA 3.716 60.108 56.400 -0.013 0.000 0.801 83 E CB -0.725 28.965 29.700 -0.017 0.000 0.743 83 E HN 0.276 8.637 8.360 0.002 0.000 0.453 84 E N -0.876 119.311 120.200 -0.021 0.000 2.038 84 E HA -0.353 3.965 4.350 -0.053 0.000 0.195 84 E C 2.138 178.706 176.600 -0.054 0.000 1.000 84 E CA 2.693 59.072 56.400 -0.035 0.000 0.803 84 E CB -1.066 28.628 29.700 -0.010 0.000 0.750 84 E HN -0.313 7.976 8.360 -0.006 0.068 0.448 85 A N 0.332 123.142 122.820 -0.017 0.000 1.841 85 A HA -0.291 4.009 4.320 -0.034 0.000 0.216 85 A C 2.155 179.679 177.584 -0.101 0.000 1.199 85 A CA 3.030 55.049 52.037 -0.030 0.000 0.621 85 A CB -0.365 18.658 19.000 0.039 0.000 0.835 85 A HN 0.441 8.600 8.150 0.016 0.000 0.445 86 L N -1.705 119.474 121.223 -0.074 0.000 2.127 86 L HA -0.377 3.895 4.340 -0.114 0.000 0.211 86 L C 1.843 178.615 176.870 -0.163 0.000 1.089 86 L CA 2.717 57.501 54.840 -0.092 0.000 0.757 86 L CB -0.461 41.591 42.059 -0.012 0.000 0.899 86 L HN 0.070 8.286 8.230 -0.023 0.000 0.434 87 E N -0.902 119.200 120.200 -0.163 0.000 2.085 87 E HA -0.359 3.879 4.350 -0.186 0.000 0.194 87 E C 2.064 178.424 176.600 -0.400 0.000 0.994 87 E CA 3.325 59.595 56.400 -0.216 0.000 0.801 87 E CB -0.493 29.110 29.700 -0.161 0.000 0.743 87 E HN -0.002 8.089 8.360 -0.117 0.200 0.453 88 L N -1.132 119.807 121.223 -0.472 0.000 1.988 88 L HA -0.322 3.390 4.340 -1.047 0.000 0.207 88 L C 2.055 177.979 176.870 -1.576 0.000 1.071 88 L CA 3.771 58.051 54.840 -0.933 0.000 0.744 88 L CB -0.204 41.580 42.059 -0.458 0.000 0.893 88 L HN -0.630 7.311 8.230 -0.313 0.101 0.433 89 I N -1.518 118.636 120.570 -0.694 0.000 2.163 89 I HA -0.610 3.509 4.170 -0.085 0.000 0.243 89 I C 1.688 177.611 176.117 -0.325 0.000 1.085 89 I CA 3.143 64.237 61.300 -0.343 0.000 1.347 89 I CB -0.485 37.451 38.000 -0.106 0.000 1.044 89 I HN -0.484 7.476 8.210 -0.416 0.000 0.408 90 N N 0.061 118.586 118.700 -0.292 0.000 2.018 90 N HA -0.521 4.160 4.740 -0.098 0.000 0.196 90 N C 1.910 177.295 175.510 -0.209 0.000 1.043 90 N CA 3.757 56.696 53.050 -0.184 0.000 0.856 90 N CB 0.041 38.437 38.487 -0.151 0.000 1.042 90 N HN 0.572 8.657 8.380 -0.293 0.118 0.423 91 G N -0.849 107.737 108.800 -0.356 0.000 2.469 91 G HA2 -0.324 3.542 3.960 -0.157 0.000 0.219 91 G HA3 -0.324 3.416 3.960 -0.367 0.000 0.219 91 G C 1.602 176.430 174.900 -0.120 0.000 1.150 91 G CA 2.423 47.359 45.100 -0.274 0.000 0.763 91 G HN 0.003 8.019 8.290 -0.457 0.000 0.561 92 Y N 0.873 121.092 120.300 -0.134 0.000 2.181 92 Y HA -0.271 4.229 4.550 -0.084 0.000 0.288 92 Y C 2.824 178.727 175.900 0.005 0.000 1.146 92 Y CA 1.049 59.094 58.100 -0.092 0.000 1.164 92 Y CB -1.151 37.212 38.460 -0.161 0.000 0.982 92 Y HN -0.394 7.328 8.280 -0.796 0.081 0.515 93 I N 0.341 120.995 120.570 0.140 0.000 2.127 93 I HA -0.548 3.731 4.170 0.182 0.000 0.241 93 I C 2.408 178.576 176.117 0.086 0.000 1.075 93 I CA 4.195 65.568 61.300 0.122 0.000 1.334 93 I CB -0.100 37.941 38.000 0.069 0.000 1.040 93 I HN 0.299 8.452 8.210 0.055 0.090 0.405 94 Q N -0.409 119.417 119.800 0.043 0.000 1.990 94 Q HA -0.363 3.997 4.340 0.033 0.000 0.200 94 Q C 2.220 178.250 176.000 0.051 0.000 0.980 94 Q CA 3.591 59.413 55.803 0.033 0.000 0.832 94 Q CB -0.122 28.618 28.738 0.004 0.000 0.897 94 Q HN -0.092 8.186 8.270 0.014 0.000 0.427 95 K N -0.296 120.140 120.400 0.059 0.000 2.034 95 K HA -0.339 4.015 4.320 0.056 0.000 0.214 95 K C 2.789 179.441 176.600 0.087 0.000 1.051 95 K CA 3.279 59.610 56.287 0.074 0.000 0.931 95 K CB -0.525 32.035 32.500 0.100 0.000 0.715 95 K HN -0.080 8.199 8.250 0.048 0.000 0.446 96 I N -1.348 119.291 120.570 0.116 0.000 2.099 96 I HA -0.434 4.002 4.170 0.116 -0.197 0.239 96 I C 3.163 179.334 176.117 0.090 0.000 1.066 96 I CA 3.592 64.966 61.300 0.123 0.000 1.324 96 I CB 0.064 38.174 38.000 0.184 0.000 1.037 96 I HN -0.148 8.144 8.210 0.137 0.000 0.401 97 K N -1.044 119.405 120.400 0.081 0.000 2.362 97 K HA -0.237 4.116 4.320 0.054 0.000 0.200 97 K C 1.456 178.083 176.600 0.045 0.000 1.046 97 K CA 2.759 59.081 56.287 0.057 0.000 0.952 97 K CB -0.135 32.395 32.500 0.050 0.000 0.753 97 K HN -0.481 7.824 8.250 0.092 0.000 0.466 98 S N -2.296 113.433 115.700 0.047 0.000 2.470 98 S HA 0.028 4.516 4.470 0.030 0.000 0.225 98 S C 1.280 175.902 174.600 0.037 0.000 1.006 98 S CA 1.469 59.691 58.200 0.037 0.000 0.934 98 S CB 0.847 64.067 63.200 0.034 0.000 0.778 98 S HN -0.011 8.082 8.310 0.056 0.251 0.517 99 G N 0.425 109.251 108.800 0.045 0.000 2.175 99 G HA2 -0.382 3.604 3.960 0.045 0.000 0.244 99 G HA3 -0.382 3.598 3.960 0.034 0.000 0.244 99 G C 0.483 175.409 174.900 0.043 0.000 0.982 99 G CA 0.294 45.419 45.100 0.042 0.000 0.641 99 G HN -0.276 7.893 8.290 0.054 0.154 0.527 100 E N 0.057 120.286 120.200 0.047 0.000 2.072 100 E HA -0.188 4.186 4.350 0.041 0.000 0.190 100 E C 0.229 176.864 176.600 0.059 0.000 0.982 100 E CA 1.811 58.240 56.400 0.048 0.000 0.803 100 E CB 0.709 30.437 29.700 0.048 0.000 0.755 100 E HN -0.293 8.026 8.360 0.049 0.070 0.453 101 E N -3.839 116.404 120.200 0.072 0.000 2.442 101 E HA 0.226 4.617 4.350 0.068 0.000 0.261 101 E C -2.416 174.236 176.600 0.087 0.000 0.935 101 E CA -1.134 55.315 56.400 0.081 0.000 0.856 101 E CB 3.889 33.653 29.700 0.106 0.000 1.571 101 E HN -0.677 7.620 8.360 0.075 0.108 0.431 102 D N -2.023 118.429 120.400 0.086 0.000 2.732 102 D HA 0.156 4.875 4.640 0.132 0.000 0.229 102 D C -0.321 176.055 176.300 0.126 0.000 1.152 102 D CA -1.010 53.057 54.000 0.112 0.000 0.854 102 D CB 2.931 43.786 40.800 0.092 0.000 1.590 102 D HN 0.053 8.467 8.370 0.073 0.000 0.468 103 F N 2.759 122.730 119.950 0.035 0.000 2.126 103 F HA -0.468 4.067 4.527 0.014 0.000 0.299 103 F C 0.822 176.626 175.800 0.006 0.000 1.096 103 F CA 4.716 62.730 58.000 0.024 0.000 1.255 103 F CB 0.874 39.900 39.000 0.042 0.000 0.997 103 F HN 0.499 8.989 8.300 0.317 0.000 0.479 104 E N -0.254 120.101 120.200 0.258 0.000 2.038 104 E HA -0.376 4.303 4.350 0.211 -0.203 0.195 104 E C 2.849 179.464 176.600 0.025 0.000 1.000 104 E CA 3.486 59.977 56.400 0.152 0.000 0.803 104 E CB -0.552 29.221 29.700 0.121 0.000 0.750 104 E HN 0.395 8.915 8.360 0.275 0.005 0.448 105 S N 0.080 115.785 115.700 0.008 0.000 2.355 105 S HA -0.238 4.203 4.470 -0.048 0.000 0.222 105 S C 2.373 176.902 174.600 -0.118 0.000 1.031 105 S CA 3.345 61.520 58.200 -0.041 0.000 0.993 105 S CB -0.023 63.170 63.200 -0.011 0.000 0.859 105 S HN -0.095 8.614 8.310 0.044 -0.373 0.453 106 L N 0.755 121.913 121.223 -0.108 0.000 1.948 106 L HA -0.435 3.905 4.340 -0.000 0.000 0.212 106 L C 1.736 178.434 176.870 -0.287 0.000 1.074 106 L CA 2.908 57.673 54.840 -0.126 0.000 0.753 106 L CB -0.445 41.478 42.059 -0.226 0.000 0.888 106 L HN 0.516 8.597 8.230 -0.059 0.114 0.432 107 A N -2.263 120.282 122.820 -0.458 0.000 1.894 107 A HA -0.588 3.415 4.320 -0.529 0.000 0.220 107 A C 1.985 179.451 177.584 -0.196 0.000 1.237 107 A CA 3.058 54.840 52.037 -0.426 0.000 0.660 107 A CB -1.129 17.637 19.000 -0.390 0.000 0.835 107 A HN 0.210 7.928 8.150 -0.544 0.106 0.461 108 S N -1.358 114.264 115.700 -0.130 0.000 2.369 108 S HA -0.477 4.025 4.470 0.053 0.000 0.225 108 S C 2.742 177.299 174.600 -0.072 0.000 1.043 108 S CA 3.145 61.320 58.200 -0.042 0.000 1.074 108 S CB -0.109 63.055 63.200 -0.061 0.000 0.962 108 S HN -0.567 7.667 8.310 -0.127 0.000 0.433 109 Q N -2.035 117.547 119.800 -0.364 0.000 2.500 109 Q HA -0.212 3.922 4.340 -0.342 0.000 0.213 109 Q C 0.606 176.053 176.000 -0.922 0.000 0.974 109 Q CA 2.086 57.487 55.803 -0.669 0.000 0.918 109 Q CB 0.340 28.475 28.738 -1.005 0.000 0.980 109 Q HN -0.491 7.550 8.270 -0.382 0.000 0.505 110 F N -5.504 114.334 119.950 -0.186 0.000 2.838 110 F HA 0.193 4.623 4.527 -0.162 0.000 0.329 110 F C -0.851 174.822 175.800 -0.212 0.000 1.116 110 F CA -1.541 56.329 58.000 -0.217 0.000 1.155 110 F CB 1.381 40.182 39.000 -0.331 0.000 1.106 110 F HN -0.457 7.411 8.300 -0.373 0.207 0.538 111 S N 1.491 117.176 115.700 -0.026 0.000 2.430 111 S HA -0.059 4.363 4.470 -0.081 0.000 0.282 111 S C 0.615 175.196 174.600 -0.031 0.000 1.186 111 S CA -0.610 57.603 58.200 0.022 0.000 1.060 111 S CB -0.558 62.745 63.200 0.172 0.000 0.966 111 S HN -0.037 8.089 8.310 -0.018 0.173 0.501 112 D N 3.292 123.607 120.400 -0.142 0.000 2.325 112 D HA 0.106 4.410 4.640 -0.561 0.000 0.234 112 D C -0.957 175.315 176.300 -0.047 0.000 1.122 112 D CA 0.384 54.230 54.000 -0.258 0.000 0.850 112 D CB -0.037 40.638 40.800 -0.209 0.000 0.921 112 D HN 0.003 8.290 8.370 -0.138 0.000 0.513 113 C N -3.904 115.519 119.300 0.205 0.000 2.973 113 C HA 0.212 4.831 4.460 0.266 0.000 0.329 113 C C 0.016 175.296 174.990 0.483 0.000 1.327 113 C CA -2.145 57.058 59.018 0.308 0.000 1.632 113 C CB 3.741 31.615 27.740 0.222 0.000 2.098 113 C HN -0.413 7.838 8.230 0.221 0.112 0.469 114 S N 2.277 118.143 115.700 0.277 0.000 2.584 114 S HA -0.227 4.222 4.470 -0.035 0.000 0.240 114 S C 0.976 175.614 174.600 0.064 0.000 0.975 114 S CA 2.148 60.404 58.200 0.094 0.000 0.949 114 S CB -0.707 62.524 63.200 0.053 0.000 0.761 114 S HN 0.407 8.859 8.310 0.236 0.000 0.536 115 S N 2.889 118.703 115.700 0.190 0.000 2.400 115 S HA -0.284 4.296 4.470 0.183 0.000 0.232 115 S C 1.795 176.446 174.600 0.086 0.000 1.025 115 S CA 2.771 61.089 58.200 0.197 0.000 0.993 115 S CB -0.865 62.524 63.200 0.316 0.000 0.808 115 S HN -0.040 8.326 8.310 0.269 0.105 0.478 116 A N 2.621 125.467 122.820 0.043 0.000 2.009 116 A HA -0.318 4.012 4.320 0.017 0.000 0.222 116 A C 2.500 179.977 177.584 -0.180 0.000 1.175 116 A CA 2.817 54.793 52.037 -0.102 0.000 0.651 116 A CB -0.939 17.767 19.000 -0.490 0.000 0.815 116 A HN -0.309 7.912 8.150 0.155 0.022 0.459 117 K N -0.889 119.400 120.400 -0.184 0.000 2.160 117 K HA -0.281 3.924 4.320 -0.192 0.000 0.206 117 K C 0.510 177.072 176.600 -0.063 0.000 1.047 117 K CA 2.014 58.216 56.287 -0.141 0.000 0.930 117 K CB -0.036 32.401 32.500 -0.106 0.000 0.720 117 K HN -0.472 7.636 8.250 -0.182 0.034 0.450 118 A N -4.260 118.556 122.820 -0.008 0.000 2.606 118 A HA 0.260 4.587 4.320 0.012 0.000 0.290 118 A C -1.530 176.092 177.584 0.062 0.000 1.174 118 A CA -1.064 50.992 52.037 0.033 0.000 0.958 118 A CB 0.738 19.778 19.000 0.066 0.000 1.194 118 A HN 0.323 8.329 8.150 0.007 0.148 0.526 119 R N -3.820 116.701 120.500 0.035 0.000 3.333 119 R HA -0.432 3.919 4.340 0.019 0.000 0.256 119 R C -0.356 176.019 176.300 0.125 0.000 1.010 119 R CA 0.243 56.372 56.100 0.049 0.000 0.680 119 R CB -3.291 27.030 30.300 0.035 0.000 1.102 119 R HN 0.170 8.222 8.270 -0.007 0.214 0.440 120 G N -3.855 105.045 108.800 0.167 0.000 2.383 120 G HA2 -0.502 3.661 3.960 0.262 0.000 0.229 120 G HA3 -0.502 3.692 3.960 0.348 -0.025 0.229 120 G C -0.568 174.576 174.900 0.407 0.000 1.089 120 G CA 0.090 45.371 45.100 0.301 0.000 0.640 120 G HN 0.048 8.283 8.290 0.134 0.135 0.510 121 D N 3.587 124.161 120.400 0.290 0.000 2.426 121 D HA -0.136 4.668 4.640 0.274 0.000 0.261 121 D C 0.421 176.865 176.300 0.240 0.000 1.245 121 D CA 1.621 55.769 54.000 0.247 0.000 0.917 121 D CB -0.104 40.792 40.800 0.160 0.000 1.123 121 D HN -0.467 7.876 8.370 0.235 0.168 0.508 122 L N 4.899 126.298 121.223 0.292 0.000 2.653 122 L HA 0.099 4.542 4.340 0.172 0.000 0.232 122 L C 0.383 177.411 176.870 0.264 0.000 1.169 122 L CA -0.333 54.645 54.840 0.231 0.000 0.951 122 L CB -0.522 41.616 42.059 0.132 0.000 1.181 122 L HN -0.285 8.157 8.230 0.352 0.000 0.460 123 G N -0.833 108.095 108.800 0.215 0.000 2.740 123 G HA2 -0.400 3.622 3.960 0.104 0.000 0.250 123 G HA3 -0.400 3.639 3.960 0.132 0.000 0.250 123 G C -1.259 173.745 174.900 0.173 0.000 1.358 123 G CA -0.491 44.702 45.100 0.156 0.000 0.897 123 G HN -0.511 7.791 8.290 0.194 0.105 0.567 124 A N 1.008 123.864 122.820 0.059 0.000 2.354 124 A HA 0.530 4.831 4.320 -0.258 -0.136 0.281 124 A C -0.449 177.150 177.584 0.026 0.000 1.174 124 A CA -0.061 51.929 52.037 -0.078 0.000 0.828 124 A CB 0.660 19.608 19.000 -0.086 0.000 1.099 124 A HN -0.063 8.117 8.150 0.051 0.000 0.516 125 F N 2.742 122.739 119.950 0.078 0.000 2.631 125 F HA 0.454 5.015 4.527 0.056 0.000 0.350 125 F C -2.293 173.592 175.800 0.142 0.000 1.080 125 F CA -2.899 55.154 58.000 0.089 0.000 1.026 125 F CB 1.775 40.824 39.000 0.082 0.000 1.347 125 F HN 0.465 8.170 8.300 -0.991 0.000 0.501 126 S N -0.972 114.955 115.700 0.378 0.000 2.503 126 S HA 0.277 5.078 4.470 0.288 -0.158 0.301 126 S C -0.460 174.321 174.600 0.300 0.000 1.087 126 S CA -0.733 57.639 58.200 0.288 0.000 1.042 126 S CB 2.360 65.654 63.200 0.157 0.000 1.043 126 S HN -0.139 8.402 8.310 0.385 0.000 0.489 127 R N 5.619 126.250 120.500 0.218 0.000 2.488 127 R HA -0.296 3.925 4.340 -0.300 -0.061 0.317 127 R C 0.296 176.552 176.300 -0.073 0.000 0.941 127 R CA 1.932 57.937 56.100 -0.159 0.000 1.076 127 R CB -0.024 30.025 30.300 -0.417 0.000 0.917 127 R HN -0.073 8.400 8.270 0.339 0.000 0.407 128 G N 5.549 114.300 108.800 -0.082 0.000 2.205 128 G HA2 -0.249 3.666 3.960 -0.075 0.000 0.180 128 G HA3 -0.249 3.687 3.960 -0.040 0.000 0.180 128 G C -0.082 174.792 174.900 -0.043 0.000 1.004 128 G CA 0.001 45.067 45.100 -0.057 0.000 0.670 128 G HN 0.633 8.862 8.290 -0.103 0.000 0.496 129 Q N -0.704 119.074 119.800 -0.038 0.000 2.388 129 Q HA 0.109 4.411 4.340 -0.062 0.000 0.204 129 Q C 0.748 176.645 176.000 -0.173 0.000 0.946 129 Q CA 0.568 56.325 55.803 -0.076 0.000 0.880 129 Q CB 0.999 29.715 28.738 -0.037 0.000 0.997 129 Q HN -0.309 7.958 8.270 -0.005 0.000 0.552 130 M N -0.338 119.108 119.600 -0.257 0.000 2.227 130 M HA 0.139 4.350 4.480 -0.447 0.000 0.316 130 M C -0.455 175.728 176.300 -0.195 0.000 1.144 130 M CA -0.894 54.164 55.300 -0.402 0.000 1.121 130 M CB 0.356 32.486 32.600 -0.782 0.000 1.440 130 M HN -0.264 7.905 8.290 -0.201 0.000 0.473 131 Q N 0.293 119.986 119.800 -0.177 0.000 2.414 131 Q HA -0.182 4.118 4.340 -0.067 0.000 0.288 131 Q C 0.484 176.496 176.000 0.020 0.000 1.086 131 Q CA 0.696 56.464 55.803 -0.059 0.000 0.943 131 Q CB 0.663 29.372 28.738 -0.048 0.000 1.282 131 Q HN 0.163 8.260 8.270 -0.289 0.000 0.438 132 K N 2.618 123.024 120.400 0.010 0.000 2.000 132 K HA -0.278 4.040 4.320 -0.004 0.000 0.218 132 K C 0.325 176.963 176.600 0.063 0.000 1.053 132 K CA 5.206 61.504 56.287 0.019 0.000 0.946 132 K CB -2.782 29.723 32.500 0.009 0.000 0.723 132 K HN 0.708 8.955 8.250 -0.006 0.000 0.446 133 P HA -0.265 4.198 4.420 0.072 0.000 0.217 133 P C 1.616 178.987 177.300 0.118 0.000 1.151 133 P CA 2.825 65.979 63.100 0.090 0.000 0.849 133 P CB -0.365 31.391 31.700 0.094 0.000 0.787 134 F N 0.138 120.089 119.950 0.002 0.000 2.031 134 F HA -0.361 4.198 4.527 0.053 0.000 0.295 134 F C 1.423 177.268 175.800 0.075 0.000 1.133 134 F CA 3.626 61.634 58.000 0.013 0.000 1.188 134 F CB 0.187 39.136 39.000 -0.085 0.000 0.974 134 F HN -0.984 7.356 8.300 0.238 0.104 0.473 135 E N -0.840 119.592 120.200 0.387 0.000 2.085 135 E HA -0.465 4.260 4.350 0.624 0.000 0.194 135 E C 2.335 179.068 176.600 0.220 0.000 0.994 135 E CA 3.556 60.148 56.400 0.320 0.000 0.801 135 E CB -0.345 29.367 29.700 0.021 0.000 0.743 135 E HN -0.183 8.377 8.360 0.333 0.000 0.453 136 D N -0.492 119.974 120.400 0.111 0.000 2.088 136 D HA -0.297 4.393 4.640 0.082 0.000 0.191 136 D C 2.081 178.463 176.300 0.135 0.000 0.992 136 D CA 3.324 57.383 54.000 0.098 0.000 0.831 136 D CB -0.067 40.768 40.800 0.059 0.000 0.973 136 D HN 0.415 8.726 8.370 0.095 0.117 0.447 137 A N -1.262 121.610 122.820 0.087 0.000 1.892 137 A HA -0.325 4.027 4.320 0.053 0.000 0.218 137 A C 2.527 180.151 177.584 0.065 0.000 1.188 137 A CA 3.030 55.096 52.037 0.050 0.000 0.631 137 A CB -0.594 18.403 19.000 -0.005 0.000 0.822 137 A HN -0.340 7.853 8.150 0.072 0.000 0.447 138 S N -0.553 115.200 115.700 0.088 0.000 2.353 138 S HA -0.287 4.192 4.470 0.015 0.000 0.222 138 S C 2.677 177.380 174.600 0.172 0.000 1.035 138 S CA 3.680 61.958 58.200 0.131 0.000 1.025 138 S CB -0.144 63.236 63.200 0.301 0.000 0.902 138 S HN -0.215 8.133 8.310 0.063 0.000 0.440 139 F N 0.529 120.517 119.950 0.063 0.000 2.604 139 F HA -0.129 4.414 4.527 0.027 0.000 0.298 139 F C 1.124 176.936 175.800 0.020 0.000 1.131 139 F CA 2.175 60.201 58.000 0.043 0.000 1.457 139 F CB -0.241 38.799 39.000 0.067 0.000 1.095 139 F HN 0.541 9.113 8.300 0.659 0.123 0.574 140 A N -2.333 120.588 122.820 0.168 0.000 2.343 140 A HA 0.238 4.613 4.320 0.091 0.000 0.223 140 A C -0.603 177.006 177.584 0.040 0.000 1.214 140 A CA 0.159 52.251 52.037 0.092 0.000 0.900 140 A CB 1.353 20.403 19.000 0.084 0.000 0.942 140 A HN -0.352 7.693 8.150 0.179 0.212 0.507 141 L N -1.086 120.150 121.223 0.021 0.000 2.454 141 L HA 0.128 4.467 4.340 -0.002 0.000 0.256 141 L C -1.007 175.846 176.870 -0.029 0.000 1.136 141 L CA -0.205 54.630 54.840 -0.009 0.000 0.804 141 L CB 1.105 43.149 42.059 -0.025 0.000 1.181 141 L HN -0.406 7.721 8.230 0.035 0.124 0.469 142 R N -1.526 118.955 120.500 -0.031 0.000 2.606 142 R HA 0.144 4.459 4.340 -0.042 0.000 0.249 142 R C -0.354 175.915 176.300 -0.052 0.000 1.127 142 R CA -0.691 55.386 56.100 -0.038 0.000 1.133 142 R CB 1.623 31.908 30.300 -0.026 0.000 1.243 142 R HN 0.117 8.372 8.270 -0.025 0.000 0.558 143 T N 2.228 116.751 114.554 -0.052 0.000 2.765 143 T HA -0.343 3.965 4.350 -0.071 0.000 0.284 143 T C 0.901 175.572 174.700 -0.048 0.000 0.946 143 T CA 2.315 64.382 62.100 -0.056 0.000 1.185 143 T CB -0.865 67.974 68.868 -0.049 0.000 0.887 143 T HN 0.185 8.397 8.240 -0.045 0.000 0.532 144 G N 7.185 115.951 108.800 -0.058 0.000 2.143 144 G HA2 -0.501 3.503 3.960 -0.063 0.000 0.248 144 G HA3 -0.501 3.435 3.960 -0.039 0.000 0.248 144 G C -0.970 173.899 174.900 -0.051 0.000 0.991 144 G CA 0.056 45.125 45.100 -0.053 0.000 0.689 144 G HN 0.434 8.682 8.290 -0.069 0.000 0.522 145 E N 0.543 120.710 120.200 -0.055 0.000 2.266 145 E HA 0.239 4.569 4.350 -0.032 0.000 0.277 145 E C -1.279 175.282 176.600 -0.065 0.000 1.018 145 E CA -1.188 55.185 56.400 -0.045 0.000 0.840 145 E CB 1.502 31.182 29.700 -0.033 0.000 1.082 145 E HN -0.272 8.010 8.360 -0.060 0.041 0.395 146 M N 5.630 125.201 119.600 -0.048 0.000 2.364 146 M HA 0.558 5.166 4.480 -0.111 -0.194 0.334 146 M C -0.710 175.578 176.300 -0.020 0.000 1.107 146 M CA -1.223 54.042 55.300 -0.058 0.000 0.988 146 M CB 2.984 35.569 32.600 -0.025 0.000 1.673 146 M HN 0.302 8.577 8.290 -0.025 0.000 0.441 147 S N 6.382 122.065 115.700 -0.029 0.000 2.632 147 S HA 0.248 4.719 4.470 0.002 0.000 0.271 147 S C -0.604 174.016 174.600 0.034 0.000 1.260 147 S CA -0.430 57.767 58.200 -0.004 0.000 1.010 147 S CB 1.903 65.082 63.200 -0.035 0.000 0.965 147 S HN 0.742 8.897 8.310 -0.063 0.117 0.534 148 G N -0.177 108.649 108.800 0.043 0.000 2.486 148 G HA2 0.203 4.198 3.960 0.059 0.000 0.272 148 G HA3 0.203 4.199 3.960 0.060 0.000 0.272 148 G C -2.109 172.832 174.900 0.068 0.000 1.426 148 G CA -1.756 43.380 45.100 0.059 0.000 1.058 148 G HN 0.271 8.582 8.290 0.036 0.000 0.531 149 P HA -0.047 4.370 4.420 -0.006 0.000 0.276 149 P C -1.553 175.789 177.300 0.071 0.000 1.235 149 P CA -0.244 62.870 63.100 0.024 0.000 0.772 149 P CB 0.304 32.013 31.700 0.015 0.000 0.871 150 V N 4.332 124.265 119.914 0.031 0.000 2.376 150 V HA 0.176 4.425 4.120 0.215 0.000 0.287 150 V C -1.099 175.045 176.094 0.083 0.000 1.015 150 V CA -1.444 60.932 62.300 0.127 0.000 0.834 150 V CB 1.543 33.450 31.823 0.141 0.000 1.001 150 V HN 0.024 8.197 8.190 0.009 0.022 0.428 151 F N 8.951 128.978 119.950 0.128 0.000 2.444 151 F HA 0.358 5.130 4.527 0.233 -0.105 0.360 151 F C 0.681 176.550 175.800 0.114 0.000 1.106 151 F CA 0.088 58.179 58.000 0.152 0.000 1.170 151 F CB 0.423 39.480 39.000 0.095 0.000 1.113 151 F HN 0.530 9.201 8.300 0.620 0.000 0.521 152 T N 0.841 115.532 114.554 0.228 0.000 2.887 152 T HA 0.323 4.740 4.350 0.112 0.000 0.292 152 T C -0.789 173.985 174.700 0.122 0.000 1.087 152 T CA -2.353 59.804 62.100 0.095 0.000 1.009 152 T CB 3.357 72.154 68.868 -0.119 0.000 1.203 152 T HN 0.559 8.820 8.240 0.261 0.135 0.518 153 D N -1.093 119.347 120.400 0.066 0.000 2.339 153 D HA -0.454 4.230 4.640 0.072 0.000 0.189 153 D C 1.642 177.982 176.300 0.066 0.000 1.022 153 D CA 4.204 58.241 54.000 0.061 0.000 0.884 153 D CB -0.194 40.622 40.800 0.027 0.000 0.916 153 D HN 0.309 8.701 8.370 0.036 0.000 0.453 154 S N -2.326 113.431 115.700 0.095 0.000 2.348 154 S HA -0.110 4.380 4.470 0.035 0.000 0.219 154 S C 0.520 175.149 174.600 0.049 0.000 1.033 154 S CA 2.657 60.923 58.200 0.109 0.000 0.974 154 S CB 1.173 64.524 63.200 0.253 0.000 0.868 154 S HN -0.329 8.021 8.310 0.087 0.013 0.459 155 G N -2.296 106.645 108.800 0.235 0.000 2.512 155 G HA2 0.097 4.295 3.960 0.396 0.000 0.181 155 G HA3 0.097 4.221 3.960 0.066 -0.124 0.181 155 G C -2.636 172.462 174.900 0.331 0.000 1.173 155 G CA 0.080 45.325 45.100 0.242 0.000 0.988 155 G HN -0.933 7.571 8.290 0.356 0.000 0.485 156 I N 2.249 122.876 120.570 0.096 0.000 2.371 156 I HA 0.230 4.302 4.170 -0.341 -0.106 0.290 156 I C -0.820 175.346 176.117 0.081 0.000 1.028 156 I CA -0.177 61.012 61.300 -0.185 0.000 1.345 156 I CB 0.595 38.282 38.000 -0.523 0.000 1.407 156 I HN -0.239 8.049 8.210 0.131 0.000 0.501 157 H N 6.867 125.927 119.070 -0.016 0.000 2.637 157 H HA 0.774 5.646 4.556 0.111 -0.249 0.363 157 H C -0.611 174.796 175.328 0.131 0.000 1.131 157 H CA -2.510 53.620 56.048 0.137 0.000 1.183 157 H CB 4.061 34.034 29.762 0.351 0.000 1.637 157 H HN 0.895 9.230 8.280 0.226 0.081 0.531 158 I N 2.153 122.902 120.570 0.299 0.000 2.509 158 I HA 0.273 4.682 4.170 0.158 -0.144 0.293 158 I C -1.754 174.518 176.117 0.258 0.000 1.020 158 I CA -1.188 60.266 61.300 0.257 0.000 1.088 158 I CB 2.999 41.194 38.000 0.325 0.000 1.267 158 I HN -0.056 8.331 8.210 0.296 0.000 0.430 159 I N 4.510 125.079 120.570 -0.002 0.000 2.846 159 I HA 0.972 5.339 4.170 -0.056 -0.231 0.307 159 I C -1.429 174.549 176.117 -0.230 0.000 1.053 159 I CA -1.956 59.238 61.300 -0.177 0.000 1.050 159 I CB 3.753 41.420 38.000 -0.556 0.000 1.239 159 I HN -0.071 8.124 8.210 -0.026 0.000 0.439 160 L N -1.111 119.951 121.223 -0.269 0.000 2.434 160 L HA 0.803 5.268 4.340 -0.187 -0.237 0.260 160 L C -1.414 175.371 176.870 -0.143 0.000 0.983 160 L CA -1.069 53.622 54.840 -0.249 0.000 0.820 160 L CB 3.972 45.778 42.059 -0.422 0.000 1.361 160 L HN 0.708 8.811 8.230 -0.211 0.000 0.410 161 R N 1.633 122.065 120.500 -0.114 0.000 2.229 161 R HA 0.357 4.643 4.340 -0.090 0.000 0.328 161 R C 0.530 176.773 176.300 -0.095 0.000 1.009 161 R CA -0.514 55.526 56.100 -0.100 0.000 0.864 161 R CB 1.609 31.845 30.300 -0.107 0.000 1.085 161 R HN 0.013 8.214 8.270 -0.114 0.000 0.453 162 T N 6.552 121.054 114.554 -0.088 0.000 3.004 162 T HA 0.093 4.405 4.350 -0.063 0.000 0.243 162 T C 0.307 174.961 174.700 -0.077 0.000 1.020 162 T CA 1.215 63.274 62.100 -0.069 0.000 1.145 162 T CB 1.019 69.861 68.868 -0.044 0.000 0.876 162 T HN 0.923 9.004 8.240 -0.091 0.104 0.449 163 E N 0.000 120.138 120.200 -0.104 0.000 2.725 163 E HA 0.000 4.297 4.350 -0.089 0.000 0.291 163 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 163 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 163 E HN 0.000 8.287 8.360 -0.122 0.000 0.440