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 1ssk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGLVPRGSA MGLPNNTASW FTALTQHGKE ELRFPRGQGV DATA SEQUENCE PINTNSGPDD QIGYYRRATR RVRGGDGKMK ELSPRWYFYY LGTGPEASLP DATA SEQUENCE YGANKEGIVW VATEGALNTP KDHIGTRNPN NNAATVLQLP QGTTLPKGFY DATA SEQUENCE AEGSRGGS 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 4.553 4.480 0.121 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 G N 1.786 110.655 108.800 0.115 0.000 5.356 2 G HA2 -0.319 3.694 3.960 0.089 0.000 0.309 2 G HA3 -0.319 3.673 3.960 0.053 0.000 0.309 2 G C -0.842 174.139 174.900 0.134 0.000 1.451 2 G CA 0.035 45.195 45.100 0.099 0.000 0.978 2 G HN 0.407 8.768 8.290 0.118 0.000 0.771 3 S N 3.595 119.306 115.700 0.017 0.000 2.578 3 S HA 0.205 4.604 4.470 -0.119 0.000 0.301 3 S C -0.823 173.607 174.600 -0.285 0.000 1.091 3 S CA -0.629 57.502 58.200 -0.116 0.000 1.032 3 S CB 1.470 64.617 63.200 -0.088 0.000 1.064 3 S HN -0.255 8.030 8.310 0.005 0.028 0.508 4 S N 1.511 116.898 115.700 -0.521 0.000 3.349 4 S HA -0.299 3.828 4.470 -0.572 0.000 0.437 4 S C -1.172 173.111 174.600 -0.529 0.000 0.771 4 S CA 0.629 58.507 58.200 -0.537 0.000 1.354 4 S CB -0.176 62.818 63.200 -0.344 0.000 1.126 4 S HN 0.178 8.179 8.310 -0.515 0.000 0.687 5 H N 4.944 123.929 119.070 -0.142 0.000 2.488 5 H HA 0.218 4.713 4.556 -0.100 0.000 0.322 5 H C -0.489 174.774 175.328 -0.109 0.000 1.078 5 H CA -1.030 54.960 56.048 -0.096 0.000 1.260 5 H CB 0.739 30.495 29.762 -0.009 0.000 1.425 5 H HN -0.154 7.515 8.280 -1.019 0.000 0.471 6 H N 3.774 122.869 119.070 0.042 0.000 2.546 6 H HA 0.082 4.506 4.556 -0.219 0.000 0.365 6 H C 0.816 176.173 175.328 0.049 0.000 1.220 6 H CA -0.556 55.445 56.048 -0.078 0.000 1.386 6 H CB 0.817 30.523 29.762 -0.093 0.000 1.510 6 H HN 0.287 8.614 8.280 0.078 0.000 0.591 7 H N -0.397 118.839 119.070 0.277 0.000 2.540 7 H HA -0.092 4.620 4.556 0.261 0.000 0.383 7 H C 0.857 176.396 175.328 0.352 0.000 1.859 7 H CA 0.220 56.430 56.048 0.270 0.000 1.451 7 H CB 0.623 30.513 29.762 0.213 0.000 1.584 7 H HN 0.114 8.213 8.280 -0.301 0.000 0.575 8 H N 0.333 119.615 119.070 0.352 0.000 3.792 8 H HA -0.171 4.511 4.556 0.209 0.000 0.229 8 H C -0.581 174.898 175.328 0.252 0.000 1.632 8 H CA 0.843 57.030 56.048 0.233 0.000 1.522 8 H CB -1.589 28.243 29.762 0.116 0.000 1.822 8 H HN 0.297 8.934 8.280 0.595 0.000 0.672 9 H N 3.985 123.165 119.070 0.182 0.000 2.418 9 H HA 0.261 4.898 4.556 0.136 0.000 0.238 9 H C -0.305 175.106 175.328 0.138 0.000 1.403 9 H CA -0.393 55.736 56.048 0.136 0.000 1.419 9 H CB -0.362 29.449 29.762 0.082 0.000 1.463 9 H HN 0.172 8.633 8.280 0.367 0.039 0.515 10 H N 3.789 122.871 119.070 0.019 0.000 2.421 10 H HA -0.198 4.362 4.556 0.008 0.000 0.298 10 H C -0.157 175.182 175.328 0.018 0.000 1.087 10 H CA 1.661 57.710 56.048 0.002 0.000 1.330 10 H CB 0.462 30.207 29.762 -0.029 0.000 1.388 10 H HN 0.282 8.670 8.280 0.181 0.000 0.526 11 S N -4.156 111.600 115.700 0.093 0.000 3.867 11 S HA -0.227 4.272 4.470 0.049 0.000 0.334 11 S C -0.877 173.740 174.600 0.029 0.000 1.069 11 S CA 0.977 59.207 58.200 0.049 0.000 0.977 11 S CB -0.839 62.384 63.200 0.039 0.000 0.889 11 S HN 0.460 8.797 8.310 0.082 0.022 0.484 12 S N 0.486 116.217 115.700 0.050 0.000 2.665 12 S HA 0.079 4.565 4.470 0.026 0.000 0.240 12 S C 0.759 175.375 174.600 0.028 0.000 1.081 12 S CA 0.862 59.089 58.200 0.045 0.000 0.887 12 S CB 0.984 64.239 63.200 0.092 0.000 0.805 12 S HN 0.058 8.408 8.310 0.067 0.000 0.486 13 G N 1.985 110.796 108.800 0.019 0.000 2.873 13 G HA2 0.353 4.317 3.960 0.007 0.000 0.340 13 G HA3 0.353 4.313 3.960 -0.000 0.000 0.340 13 G C -0.734 174.161 174.900 -0.009 0.000 1.171 13 G CA -0.778 44.325 45.100 0.004 0.000 1.113 13 G HN -0.331 7.973 8.290 0.023 0.000 0.471 14 L N 3.683 124.905 121.223 -0.001 0.000 2.042 14 L HA -0.184 4.156 4.340 0.000 0.000 0.210 14 L C 0.024 176.892 176.870 -0.004 0.000 1.076 14 L CA 1.270 56.110 54.840 0.000 0.000 0.749 14 L CB 0.239 42.302 42.059 0.007 0.000 0.893 14 L HN 0.071 8.304 8.230 0.004 0.000 0.432 15 V N -1.146 118.766 119.914 -0.003 0.000 2.720 15 V HA -0.110 4.010 4.120 -0.000 0.000 0.307 15 V C -0.337 175.751 176.094 -0.010 0.000 1.071 15 V CA -1.962 60.336 62.300 -0.004 0.000 1.199 15 V CB 0.039 31.860 31.823 -0.003 0.000 0.900 15 V HN -0.448 7.733 8.190 -0.001 0.007 0.494 16 P HA -0.081 4.331 4.420 -0.013 0.000 0.212 16 P C -0.980 176.313 177.300 -0.012 0.000 1.180 16 P CA 0.867 63.962 63.100 -0.008 0.000 0.906 16 P CB 0.387 32.087 31.700 0.000 0.000 0.782 17 R N -1.330 119.165 120.500 -0.007 0.000 1.756 17 R HA -0.119 4.218 4.340 -0.006 0.000 0.379 17 R C -0.311 175.984 176.300 -0.009 0.000 1.251 17 R CA -0.192 55.904 56.100 -0.008 0.000 1.119 17 R CB -0.332 29.963 30.300 -0.010 0.000 3.262 17 R HN -0.124 8.143 8.270 -0.005 0.000 0.487 18 G N 4.520 113.316 108.800 -0.006 0.000 3.678 18 G HA2 0.095 4.050 3.960 -0.008 0.000 0.287 18 G HA3 0.095 4.051 3.960 -0.005 0.000 0.287 18 G C -0.746 174.150 174.900 -0.008 0.000 1.280 18 G CA -0.818 44.278 45.100 -0.007 0.000 1.118 18 G HN 0.263 8.550 8.290 -0.005 0.000 0.563 19 S N -1.735 113.960 115.700 -0.009 0.000 3.473 19 S HA -0.452 4.013 4.470 -0.008 0.000 0.339 19 S C -0.763 173.833 174.600 -0.007 0.000 1.148 19 S CA 0.001 58.195 58.200 -0.009 0.000 0.969 19 S CB -0.060 63.134 63.200 -0.010 0.000 0.936 19 S HN 0.072 8.279 8.310 -0.009 0.098 0.530 20 A N -2.408 120.408 122.820 -0.006 0.000 2.251 20 A HA -0.273 4.044 4.320 -0.005 0.000 0.283 20 A C -0.219 177.361 177.584 -0.006 0.000 1.415 20 A CA 1.085 53.119 52.037 -0.005 0.000 0.742 20 A CB -1.039 17.958 19.000 -0.005 0.000 1.151 20 A HN 0.005 8.118 8.150 -0.006 0.033 0.354 21 M N 1.896 121.493 119.600 -0.006 0.000 2.479 21 M HA -0.280 4.196 4.480 -0.006 0.000 0.269 21 M C 2.052 178.349 176.300 -0.006 0.000 1.076 21 M CA 2.118 57.415 55.300 -0.006 0.000 1.086 21 M CB 0.272 32.869 32.600 -0.006 0.000 1.230 21 M HN -0.011 8.276 8.290 -0.005 0.000 0.474 22 G N -1.595 107.202 108.800 -0.006 0.000 2.269 22 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.277 22 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.277 22 G C -1.284 173.611 174.900 -0.009 0.000 1.008 22 G CA 1.107 46.202 45.100 -0.007 0.000 0.774 22 G HN 0.023 8.310 8.290 -0.005 0.000 0.511 23 L N -2.793 118.425 121.223 -0.008 0.000 2.479 23 L HA 0.311 4.643 4.340 -0.013 0.000 0.255 23 L C -2.434 174.430 176.870 -0.009 0.000 1.026 23 L CA -3.088 51.746 54.840 -0.010 0.000 0.842 23 L CB 1.379 43.432 42.059 -0.009 0.000 1.444 23 L HN -0.793 7.385 8.230 -0.007 0.048 0.409 24 P HA -0.024 4.391 4.420 -0.007 0.000 0.257 24 P C -0.542 176.757 177.300 -0.002 0.000 1.189 24 P CA 0.097 63.193 63.100 -0.007 0.000 0.780 24 P CB 0.385 32.078 31.700 -0.011 0.000 0.772 25 N N 4.277 122.976 118.700 -0.001 0.000 2.023 25 N HA -0.349 4.389 4.740 -0.002 0.000 0.200 25 N C 0.162 175.674 175.510 0.003 0.000 1.048 25 N CA 2.277 55.326 53.050 -0.001 0.000 0.872 25 N CB 0.340 38.826 38.487 -0.002 0.000 1.070 25 N HN 0.289 8.668 8.380 -0.002 0.000 0.441 26 N N -4.419 114.285 118.700 0.007 0.000 2.547 26 N HA 0.051 4.802 4.740 0.018 0.000 0.285 26 N C -2.632 172.895 175.510 0.029 0.000 1.600 26 N CA -0.112 52.948 53.050 0.015 0.000 0.872 26 N CB 1.566 40.058 38.487 0.009 0.000 1.412 26 N HN 0.042 8.425 8.380 0.006 0.000 0.489 27 T N -3.288 111.283 114.554 0.028 0.000 2.906 27 T HA 0.233 4.626 4.350 0.071 0.000 0.302 27 T C -1.027 173.693 174.700 0.032 0.000 1.002 27 T CA -1.488 60.638 62.100 0.043 0.000 0.988 27 T CB 0.794 69.681 68.868 0.031 0.000 0.972 27 T HN -0.729 7.521 8.240 0.017 0.000 0.447 28 A N 7.594 130.447 122.820 0.055 0.000 1.909 28 A HA 0.084 4.396 4.320 -0.013 0.000 0.209 28 A C -1.228 176.344 177.584 -0.021 0.000 1.247 28 A CA 0.911 52.958 52.037 0.016 0.000 0.660 28 A CB 1.015 20.037 19.000 0.035 0.000 0.910 28 A HN 0.463 8.757 8.150 0.099 -0.085 0.465 29 S N -3.743 111.996 115.700 0.065 0.000 2.532 29 S HA -0.049 4.464 4.470 0.071 0.000 0.184 29 S C -1.609 173.141 174.600 0.249 0.000 0.639 29 S CA -0.105 58.139 58.200 0.074 0.000 0.834 29 S CB 0.021 63.138 63.200 -0.138 0.000 1.421 29 S HN -0.421 8.044 8.310 0.140 -0.071 0.444 30 W N 7.531 128.921 121.300 0.150 0.000 1.303 30 W HA -0.037 4.745 4.660 0.204 0.000 0.478 30 W C -2.242 174.555 176.519 0.463 0.000 0.604 30 W CA -0.030 57.449 57.345 0.224 0.000 2.319 30 W CB -1.819 27.730 29.460 0.148 0.000 1.443 30 W HN 0.582 9.014 8.180 0.420 0.000 0.249 31 F N 0.451 120.470 119.950 0.115 0.000 3.457 31 F HA -0.038 4.608 4.527 0.032 -0.100 0.325 31 F C -2.212 173.727 175.800 0.232 0.000 1.011 31 F CA -0.699 57.399 58.000 0.163 0.000 0.819 31 F CB 1.100 40.303 39.000 0.340 0.000 1.712 31 F HN -0.209 8.200 8.300 0.314 0.079 0.438 32 T N -1.503 113.138 114.554 0.144 0.000 2.876 32 T HA 0.189 4.668 4.350 0.214 0.000 0.277 32 T C -2.154 172.623 174.700 0.129 0.000 0.997 32 T CA -1.662 60.501 62.100 0.106 0.000 0.966 32 T CB 1.521 70.321 68.868 -0.113 0.000 1.312 32 T HN -0.057 8.066 8.240 -0.194 0.000 0.598 33 A N -0.972 121.756 122.820 -0.154 0.000 2.427 33 A HA 0.466 4.934 4.320 0.040 -0.124 0.298 33 A C -2.127 175.369 177.584 -0.146 0.000 1.036 33 A CA -1.189 50.706 52.037 -0.236 0.000 0.701 33 A CB 2.665 21.095 19.000 -0.950 0.000 1.250 33 A HN -0.176 7.869 8.150 -0.175 0.000 0.412 34 L N 3.223 124.435 121.223 -0.018 0.000 2.456 34 L HA 0.098 4.410 4.340 -0.178 -0.078 0.277 34 L C 0.398 177.258 176.870 -0.017 0.000 1.124 34 L CA 0.194 54.984 54.840 -0.083 0.000 0.880 34 L CB 1.470 43.442 42.059 -0.146 0.000 1.192 34 L HN -0.150 8.140 8.230 0.101 0.000 0.463 35 T N 6.519 121.024 114.554 -0.081 0.000 2.737 35 T HA 0.100 4.600 4.350 -0.002 -0.151 0.296 35 T C -1.033 173.663 174.700 -0.007 0.000 0.922 35 T CA -0.882 61.217 62.100 -0.003 0.000 1.079 35 T CB 0.452 69.380 68.868 0.101 0.000 0.892 35 T HN 0.015 8.119 8.240 -0.227 0.000 0.514 36 Q N 8.758 128.482 119.800 -0.126 0.000 2.331 36 Q HA 0.146 4.129 4.340 -0.595 0.000 0.257 36 Q C -1.255 174.455 176.000 -0.484 0.000 0.957 36 Q CA -0.738 54.781 55.803 -0.473 0.000 0.923 36 Q CB 0.705 29.102 28.738 -0.569 0.000 1.212 36 Q HN 0.269 8.530 8.270 -0.015 0.000 0.443 37 H N 7.176 126.047 119.070 -0.331 0.000 2.729 37 H HA 0.234 4.704 4.556 -0.144 0.000 0.263 37 H C 0.829 176.030 175.328 -0.213 0.000 0.961 37 H CA 0.462 56.395 56.048 -0.192 0.000 1.217 37 H CB 1.705 31.407 29.762 -0.102 0.000 1.447 37 H HN 0.204 8.338 8.280 -0.242 0.000 0.496 38 G N 0.441 109.105 108.800 -0.227 0.000 2.418 38 G HA2 -0.141 3.795 3.960 -0.040 0.000 0.276 38 G HA3 -0.141 3.783 3.960 -0.127 -0.040 0.276 38 G C -0.445 174.392 174.900 -0.105 0.000 1.442 38 G CA -0.160 44.860 45.100 -0.134 0.000 1.066 38 G HN -0.158 7.877 8.290 -0.424 0.000 0.553 39 K N -0.457 119.931 120.400 -0.021 0.000 2.593 39 K HA 0.167 4.481 4.320 -0.011 0.000 0.208 39 K C -1.198 175.436 176.600 0.057 0.000 1.051 39 K CA -0.416 55.877 56.287 0.010 0.000 1.111 39 K CB -0.109 32.406 32.500 0.025 0.000 0.849 39 K HN 0.116 8.380 8.250 0.024 0.000 0.479 40 E N -0.472 119.784 120.200 0.094 0.000 2.458 40 E HA 0.225 4.669 4.350 0.157 0.000 0.250 40 E C -1.534 175.254 176.600 0.313 0.000 0.883 40 E CA -1.936 54.600 56.400 0.227 0.000 0.868 40 E CB 2.019 31.921 29.700 0.336 0.000 1.593 40 E HN -0.446 7.835 8.360 -0.005 0.075 0.410 41 E N -1.649 118.785 120.200 0.390 0.000 2.299 41 E HA 0.276 4.897 4.350 0.452 0.000 0.260 41 E C -1.128 175.562 176.600 0.150 0.000 0.944 41 E CA -1.198 55.414 56.400 0.353 0.000 0.815 41 E CB 2.457 32.327 29.700 0.283 0.000 1.252 41 E HN 0.047 8.575 8.360 0.279 0.000 0.418 42 L N 0.240 121.188 121.223 -0.458 0.000 2.514 42 L HA -0.185 3.773 4.340 -0.637 0.000 0.280 42 L C -0.462 175.983 176.870 -0.707 0.000 1.223 42 L CA 0.764 55.059 54.840 -0.908 0.000 0.864 42 L CB 0.518 41.430 42.059 -1.912 0.000 1.118 42 L HN 0.103 7.850 8.230 -0.805 0.000 0.494 43 R N 1.536 121.604 120.500 -0.720 0.000 2.446 43 R HA 0.004 4.235 4.340 -0.181 0.000 0.194 43 R C -1.692 174.388 176.300 -0.366 0.000 1.204 43 R CA -0.652 55.222 56.100 -0.377 0.000 0.763 43 R CB 0.279 30.423 30.300 -0.260 0.000 1.430 43 R HN 0.073 7.735 8.270 -1.013 0.000 0.339 44 F N 1.406 121.173 119.950 -0.304 0.000 2.635 44 F HA -0.128 4.221 4.527 -0.296 0.000 0.379 44 F C -0.611 175.098 175.800 -0.153 0.000 1.094 44 F CA -0.035 57.825 58.000 -0.234 0.000 1.300 44 F CB -0.370 38.536 39.000 -0.156 0.000 1.035 44 F HN 0.033 8.323 8.300 -0.016 0.000 0.581 45 P HA -0.101 4.291 4.420 -0.048 0.000 0.272 45 P C -0.638 176.684 177.300 0.036 0.000 1.243 45 P CA -0.316 62.777 63.100 -0.011 0.000 0.803 45 P CB 0.703 32.390 31.700 -0.023 0.000 0.974 46 R N -1.231 119.280 120.500 0.019 0.000 2.995 46 R HA -0.364 4.001 4.340 0.041 0.000 0.287 46 R C 2.292 178.611 176.300 0.032 0.000 1.168 46 R CA 1.888 58.005 56.100 0.029 0.000 1.183 46 R CB -0.230 30.081 30.300 0.018 0.000 1.157 46 R HN 0.105 8.376 8.270 0.002 0.000 0.577 47 G N -1.587 107.232 108.800 0.031 0.000 3.586 47 G HA2 -0.276 3.699 3.960 0.024 0.000 0.212 47 G HA3 -0.276 3.698 3.960 0.023 0.000 0.212 47 G C -0.475 174.444 174.900 0.031 0.000 1.411 47 G CA 0.719 45.835 45.100 0.027 0.000 0.898 47 G HN 0.371 8.681 8.290 0.033 0.000 0.575 48 Q N 1.375 121.195 119.800 0.033 0.000 2.477 48 Q HA 0.125 4.488 4.340 0.037 0.000 0.197 48 Q C 0.915 176.938 176.000 0.038 0.000 0.706 48 Q CA -0.226 55.593 55.803 0.027 0.000 0.900 48 Q CB 2.550 31.287 28.738 -0.002 0.000 1.285 48 Q HN -0.399 7.830 8.270 0.036 0.063 0.504 49 G N -0.372 108.446 108.800 0.031 0.000 2.579 49 G HA2 -0.350 3.809 3.960 0.173 0.000 0.222 49 G HA3 -0.350 3.684 3.960 0.123 0.000 0.222 49 G C -1.289 173.526 174.900 -0.141 0.000 1.201 49 G CA 0.758 45.901 45.100 0.071 0.000 0.710 49 G HN 0.308 8.614 8.290 0.027 0.000 0.516 50 V N 3.451 123.285 119.914 -0.134 0.000 2.532 50 V HA 0.899 4.744 4.120 -0.459 0.000 0.295 50 V C -1.710 174.161 176.094 -0.373 0.000 1.041 50 V CA -3.910 58.215 62.300 -0.292 0.000 0.926 50 V CB 1.607 33.404 31.823 -0.043 0.000 0.992 50 V HN -0.741 7.338 8.190 -0.034 0.091 0.457 51 P HA -0.084 4.155 4.420 -0.302 0.000 0.273 51 P C -0.739 176.479 177.300 -0.137 0.000 1.248 51 P CA -0.082 62.815 63.100 -0.339 0.000 0.817 51 P CB 0.603 32.100 31.700 -0.337 0.000 0.995 52 I N -2.007 118.532 120.570 -0.052 0.000 2.394 52 I HA -0.380 3.791 4.170 0.001 0.000 0.251 52 I C -0.806 175.360 176.117 0.081 0.000 1.136 52 I CA 1.211 62.519 61.300 0.013 0.000 1.425 52 I CB 0.438 38.450 38.000 0.020 0.000 1.079 52 I HN 0.179 8.348 8.210 -0.068 0.000 0.425 53 N N -4.173 114.634 118.700 0.179 0.000 6.481 53 N HA -0.241 4.840 4.740 0.569 0.000 0.407 53 N C -0.871 174.777 175.510 0.230 0.000 0.969 53 N CA 1.263 54.488 53.050 0.291 0.000 1.867 53 N CB -0.225 38.370 38.487 0.179 0.000 0.742 53 N HN -0.494 7.965 8.380 0.172 0.024 0.489 54 T N 0.063 114.733 114.554 0.193 0.000 3.238 54 T HA -0.016 4.426 4.350 0.152 0.000 0.242 54 T C 0.122 174.871 174.700 0.081 0.000 0.980 54 T CA 1.108 63.304 62.100 0.161 0.000 1.235 54 T CB 1.072 70.088 68.868 0.245 0.000 1.069 54 T HN 0.526 8.849 8.240 0.139 0.000 0.407 55 N N -1.020 117.699 118.700 0.032 0.000 2.453 55 N HA 0.236 4.980 4.740 0.007 0.000 0.267 55 N C -1.325 174.097 175.510 -0.147 0.000 1.482 55 N CA 0.193 53.246 53.050 0.005 0.000 0.841 55 N CB 1.764 40.310 38.487 0.097 0.000 1.408 55 N HN -0.048 8.339 8.380 0.012 0.000 0.490 56 S N 0.280 115.835 115.700 -0.241 0.000 2.582 56 S HA 0.123 4.136 4.470 -0.761 0.000 0.249 56 S C -1.444 172.970 174.600 -0.311 0.000 1.072 56 S CA 0.262 58.154 58.200 -0.514 0.000 1.115 56 S CB 0.217 63.042 63.200 -0.625 0.000 0.790 56 S HN -0.373 7.857 8.310 -0.133 0.000 0.459 57 G N -0.766 107.913 108.800 -0.200 0.000 2.194 57 G HA2 -0.030 3.927 3.960 -0.142 0.000 0.178 57 G HA3 -0.030 3.851 3.960 -0.081 0.031 0.178 57 G C -2.950 171.914 174.900 -0.062 0.000 2.173 57 G CA -0.517 44.513 45.100 -0.118 0.000 1.042 57 G HN -0.595 7.487 8.290 -0.185 0.098 0.588 58 P HA -0.161 4.247 4.420 -0.019 0.000 0.211 58 P C -0.768 176.521 177.300 -0.019 0.000 1.179 58 P CA 1.360 64.441 63.100 -0.030 0.000 0.910 58 P CB 0.864 32.545 31.700 -0.032 0.000 0.785 59 D N -5.117 115.267 120.400 -0.026 0.000 2.696 59 D HA 0.171 4.808 4.640 -0.006 0.000 0.269 59 D C -2.092 174.195 176.300 -0.022 0.000 1.319 59 D CA 0.161 54.151 54.000 -0.017 0.000 0.826 59 D CB 0.590 41.379 40.800 -0.018 0.000 1.086 59 D HN 0.031 8.378 8.370 -0.038 0.000 0.481 60 D N -4.300 116.086 120.400 -0.024 0.000 3.256 60 D HA 0.063 4.691 4.640 -0.021 0.000 0.332 60 D C -0.791 175.515 176.300 0.009 0.000 1.327 60 D CA -0.900 53.084 54.000 -0.027 0.000 0.735 60 D CB -0.169 40.589 40.800 -0.069 0.000 1.280 60 D HN -0.825 7.356 8.370 -0.025 0.174 0.572 61 Q N 0.496 120.321 119.800 0.042 0.000 3.107 61 Q HA -0.144 4.241 4.340 0.076 0.000 0.268 61 Q C -0.672 175.418 176.000 0.149 0.000 1.382 61 Q CA 0.576 56.430 55.803 0.085 0.000 0.927 61 Q CB -1.778 27.006 28.738 0.078 0.000 1.755 61 Q HN 0.259 8.551 8.270 0.036 0.000 0.545 62 I N -5.769 114.898 120.570 0.161 0.000 3.217 62 I HA 0.587 4.943 4.170 0.310 0.000 0.308 62 I C -1.278 174.983 176.117 0.239 0.000 1.091 62 I CA -2.435 59.033 61.300 0.280 0.000 1.013 62 I CB 3.503 41.738 38.000 0.392 0.000 1.250 62 I HN -0.014 8.197 8.210 0.100 0.059 0.496 63 G N -2.316 106.693 108.800 0.347 0.000 2.332 63 G HA2 0.023 4.057 3.960 0.125 0.000 0.265 63 G HA3 0.023 3.943 3.960 -0.242 -0.105 0.265 63 G C -3.218 171.694 174.900 0.021 0.000 1.329 63 G CA 0.422 45.561 45.100 0.066 0.000 0.949 63 G HN -0.403 8.213 8.290 0.543 0.000 0.476 64 Y N -5.025 115.020 120.300 -0.426 0.000 2.818 64 Y HA 0.781 5.276 4.550 -0.234 -0.085 0.341 64 Y C -3.078 172.561 175.900 -0.436 0.000 1.283 64 Y CA -1.721 56.087 58.100 -0.488 0.000 1.075 64 Y CB 2.212 40.013 38.460 -1.099 0.000 1.370 64 Y HN -0.279 7.510 8.280 -0.818 0.000 0.448 65 Y N -3.921 116.636 120.300 0.428 0.000 2.376 65 Y HA 0.612 5.549 4.550 0.338 -0.184 0.340 65 Y C -0.393 175.903 175.900 0.660 0.000 0.965 65 Y CA -2.043 56.356 58.100 0.499 0.000 1.078 65 Y CB 2.846 41.639 38.460 0.555 0.000 1.193 65 Y HN -0.035 8.650 8.280 0.675 0.000 0.452 66 R N 2.930 123.784 120.500 0.589 0.000 2.215 66 R HA 0.361 4.918 4.340 0.361 0.000 0.336 66 R C -0.570 175.827 176.300 0.162 0.000 0.996 66 R CA -2.060 54.258 56.100 0.364 0.000 0.847 66 R CB 1.537 31.967 30.300 0.217 0.000 1.127 66 R HN 0.025 8.580 8.270 0.476 0.000 0.465 67 R N 6.889 127.217 120.500 -0.287 0.000 2.561 67 R HA -0.316 3.306 4.340 -1.196 0.000 0.347 67 R C -1.141 174.933 176.300 -0.376 0.000 0.916 67 R CA 1.105 56.651 56.100 -0.924 0.000 1.063 67 R CB 0.004 29.369 30.300 -1.558 0.000 0.916 67 R HN -0.191 7.921 8.270 -0.264 0.000 0.410 68 A N 8.800 131.511 122.820 -0.182 0.000 2.274 68 A HA 0.312 4.626 4.320 -0.011 0.000 0.309 68 A C -1.541 176.004 177.584 -0.066 0.000 1.226 68 A CA -0.920 51.118 52.037 0.000 0.000 0.853 68 A CB 1.735 20.930 19.000 0.325 0.000 1.146 68 A HN 0.871 8.801 8.150 -0.188 0.107 0.518 69 T N 2.161 116.680 114.554 -0.058 0.000 2.893 69 T HA 0.228 4.534 4.350 -0.073 0.000 0.324 69 T C -0.487 174.204 174.700 -0.016 0.000 1.082 69 T CA -1.377 60.686 62.100 -0.061 0.000 0.983 69 T CB 0.054 68.868 68.868 -0.090 0.000 1.005 69 T HN 0.133 8.344 8.240 -0.047 0.000 0.475 70 R N 5.325 125.830 120.500 0.008 0.000 2.540 70 R HA 0.215 4.566 4.340 0.017 0.000 0.287 70 R C -1.049 175.257 176.300 0.010 0.000 0.980 70 R CA -1.058 55.055 56.100 0.022 0.000 0.966 70 R CB 1.601 31.933 30.300 0.054 0.000 1.106 70 R HN 0.315 8.589 8.270 0.007 0.000 0.480 71 R N 0.537 121.043 120.500 0.010 0.000 2.562 71 R HA 0.237 4.580 4.340 0.006 0.000 0.298 71 R C -1.432 174.875 176.300 0.012 0.000 0.961 71 R CA -0.982 55.121 56.100 0.007 0.000 0.881 71 R CB 2.030 32.330 30.300 0.000 0.000 1.159 71 R HN 0.168 8.445 8.270 0.011 0.000 0.450 72 V N -1.100 118.822 119.914 0.013 0.000 2.540 72 V HA 0.248 4.376 4.120 0.014 0.000 0.302 72 V C -1.255 174.845 176.094 0.010 0.000 1.035 72 V CA -2.189 60.120 62.300 0.014 0.000 0.873 72 V CB 3.066 34.901 31.823 0.019 0.000 0.992 72 V HN 0.182 8.379 8.190 0.011 0.000 0.428 73 R N 7.600 128.105 120.500 0.009 0.000 2.608 73 R HA 0.344 4.877 4.340 0.005 -0.190 0.277 73 R C 0.377 176.682 176.300 0.007 0.000 1.341 73 R CA -0.887 55.217 56.100 0.007 0.000 1.199 73 R CB -0.581 29.723 30.300 0.005 0.000 1.156 73 R HN 0.410 8.686 8.270 0.010 0.000 0.558 74 G N 5.403 114.207 108.800 0.007 0.000 2.569 74 G HA2 0.032 3.996 3.960 0.008 0.000 0.249 74 G HA3 0.032 3.996 3.960 0.007 0.000 0.249 74 G C -0.860 174.043 174.900 0.004 0.000 1.216 74 G CA -0.447 44.657 45.100 0.007 0.000 0.845 74 G HN -0.410 7.884 8.290 0.007 0.000 0.568 75 G N 0.430 109.232 108.800 0.004 0.000 2.581 75 G HA2 -0.388 3.574 3.960 0.002 0.000 0.289 75 G HA3 -0.388 3.573 3.960 0.002 0.000 0.289 75 G C -0.603 174.298 174.900 0.003 0.000 1.303 75 G CA 0.254 45.355 45.100 0.003 0.000 0.931 75 G HN 0.053 8.346 8.290 0.004 0.000 0.555 76 D N 3.631 124.032 120.400 0.002 0.000 2.631 76 D HA -0.036 4.606 4.640 0.002 0.000 0.227 76 D C 0.102 176.403 176.300 0.001 0.000 1.146 76 D CA -0.043 53.958 54.000 0.002 0.000 1.009 76 D CB -2.075 38.726 40.800 0.001 0.000 1.057 76 D HN 0.078 8.448 8.370 0.001 0.000 0.509 77 G N -0.523 108.278 108.800 0.002 0.000 2.167 77 G HA2 -0.373 3.588 3.960 0.001 0.000 0.194 77 G HA3 -0.373 3.588 3.960 0.001 0.000 0.194 77 G C -0.722 174.179 174.900 0.001 0.000 1.027 77 G CA 0.072 45.173 45.100 0.001 0.000 0.717 77 G HN -0.498 7.754 8.290 0.002 0.040 0.501 78 K N -0.579 119.822 120.400 0.002 0.000 2.238 78 K HA 0.436 4.756 4.320 0.001 0.000 0.239 78 K C -1.453 175.149 176.600 0.003 0.000 0.987 78 K CA -2.359 53.929 56.287 0.002 0.000 0.857 78 K CB 2.210 34.711 32.500 0.002 0.000 1.154 78 K HN 0.116 8.367 8.250 0.002 0.000 0.439 79 M N 2.284 121.886 119.600 0.003 0.000 2.046 79 M HA 0.417 5.059 4.480 0.004 -0.160 0.309 79 M C 0.184 176.487 176.300 0.005 0.000 0.935 79 M CA -1.012 54.290 55.300 0.003 0.000 0.915 79 M CB 1.230 33.831 32.600 0.001 0.000 1.474 79 M HN 0.207 8.498 8.290 0.002 0.000 0.415 80 K N 1.919 122.324 120.400 0.008 0.000 2.211 80 K HA 0.003 4.329 4.320 0.010 0.000 0.201 80 K C 0.024 176.633 176.600 0.015 0.000 1.052 80 K CA 0.165 56.460 56.287 0.012 0.000 0.973 80 K CB 0.437 32.946 32.500 0.015 0.000 0.766 80 K HN 0.014 8.270 8.250 0.008 0.000 0.466 81 E N -1.260 118.948 120.200 0.012 0.000 4.675 81 E HA -0.452 3.901 4.350 0.004 0.000 0.163 81 E C -1.164 175.447 176.600 0.017 0.000 1.720 81 E CA -0.198 56.207 56.400 0.009 0.000 1.052 81 E CB -0.412 29.290 29.700 0.003 0.000 1.047 81 E HN -0.448 7.918 8.360 0.010 0.000 0.344 82 L N 3.865 125.100 121.223 0.019 0.000 2.573 82 L HA -0.225 4.141 4.340 0.044 0.000 0.290 82 L C -0.289 176.593 176.870 0.020 0.000 1.247 82 L CA 1.234 56.093 54.840 0.031 0.000 0.876 82 L CB 0.732 42.812 42.059 0.035 0.000 1.123 82 L HN -0.244 7.996 8.230 0.016 0.000 0.505 83 S N 5.432 121.163 115.700 0.053 0.000 2.571 83 S HA -0.067 4.412 4.470 0.015 0.000 0.297 83 S C -1.527 173.016 174.600 -0.095 0.000 1.234 83 S CA -0.363 57.852 58.200 0.026 0.000 1.120 83 S CB -0.161 63.172 63.200 0.221 0.000 0.923 83 S HN 0.025 8.383 8.310 0.080 0.000 0.504 84 P HA -0.139 4.192 4.420 -0.148 0.000 0.264 84 P C -1.518 175.687 177.300 -0.159 0.000 1.179 84 P CA 0.657 63.644 63.100 -0.188 0.000 0.763 84 P CB 0.409 31.975 31.700 -0.224 0.000 0.806 85 R N -3.170 117.249 120.500 -0.134 0.000 2.664 85 R HA 0.431 5.008 4.340 0.143 -0.152 0.266 85 R C -1.876 174.398 176.300 -0.044 0.000 1.046 85 R CA -0.874 55.204 56.100 -0.036 0.000 0.885 85 R CB 3.591 33.802 30.300 -0.148 0.000 1.254 85 R HN -0.037 8.126 8.270 -0.178 0.000 0.465 86 W N -0.709 120.531 121.300 -0.100 0.000 2.429 86 W HA 0.303 5.196 4.660 0.108 -0.168 0.314 86 W C -0.606 175.976 176.519 0.105 0.000 1.062 86 W CA -2.230 55.154 57.345 0.065 0.000 1.211 86 W CB 0.529 30.086 29.460 0.162 0.000 1.305 86 W HN 0.318 8.818 8.180 0.534 0.000 0.476 87 Y N 1.608 122.168 120.300 0.433 0.000 2.304 87 Y HA 0.028 4.983 4.550 0.408 -0.161 0.328 87 Y C 0.186 176.388 175.900 0.502 0.000 1.123 87 Y CA 0.672 59.011 58.100 0.398 0.000 1.218 87 Y CB 1.195 39.796 38.460 0.235 0.000 1.207 87 Y HN 0.030 8.615 8.280 0.508 0.000 0.495 88 F N 4.264 124.532 119.950 0.530 0.000 2.518 88 F HA -0.134 4.416 4.527 0.038 0.000 0.359 88 F C -1.004 174.807 175.800 0.018 0.000 1.118 88 F CA 0.113 58.265 58.000 0.253 0.000 1.287 88 F CB 1.138 40.399 39.000 0.435 0.000 1.132 88 F HN -0.290 8.518 8.300 0.847 0.000 0.587 89 Y N 9.381 128.970 120.300 -1.184 0.000 2.681 89 Y HA 0.232 4.152 4.550 -1.050 0.000 0.347 89 Y C -2.210 172.759 175.900 -1.552 0.000 1.029 89 Y CA -2.356 54.962 58.100 -1.302 0.000 1.279 89 Y CB 1.632 39.253 38.460 -1.399 0.000 1.096 89 Y HN 0.249 7.794 8.280 -1.224 0.000 0.580 90 Y N 4.461 123.796 120.300 -1.609 0.000 2.709 90 Y HA -0.012 3.826 4.550 -1.187 0.000 0.348 90 Y C -1.289 174.055 175.900 -0.926 0.000 1.267 90 Y CA -0.695 56.708 58.100 -1.162 0.000 1.486 90 Y CB 0.517 38.533 38.460 -0.739 0.000 1.356 90 Y HN -0.173 7.186 8.280 -1.535 0.000 0.639 91 L N -0.288 120.806 121.223 -0.214 0.000 2.612 91 L HA 0.199 4.453 4.340 -0.143 0.000 0.256 91 L C -1.486 175.377 176.870 -0.012 0.000 0.949 91 L CA -0.215 54.563 54.840 -0.104 0.000 0.867 91 L CB 4.249 46.329 42.059 0.035 0.000 1.417 91 L HN -0.067 8.100 8.230 -0.105 0.000 0.414 92 G N 0.459 109.242 108.800 -0.028 0.000 3.394 92 G HA2 0.323 4.234 3.960 -0.081 0.000 0.132 92 G HA3 0.323 4.333 3.960 -0.082 -0.099 0.132 92 G C -1.304 173.549 174.900 -0.079 0.000 1.220 92 G CA 1.637 46.696 45.100 -0.069 0.000 1.421 92 G HN 0.244 8.523 8.290 -0.018 0.000 0.711 93 T N -1.159 113.348 114.554 -0.077 0.000 3.602 93 T HA 0.143 4.461 4.350 -0.053 0.000 0.287 93 T C 1.249 175.912 174.700 -0.062 0.000 0.967 93 T CA 0.573 62.634 62.100 -0.066 0.000 1.111 93 T CB 0.817 69.643 68.868 -0.071 0.000 1.156 93 T HN -0.448 7.737 8.240 -0.092 0.000 0.470 94 G N 3.169 111.916 108.800 -0.089 0.000 2.553 94 G HA2 -0.193 3.722 3.960 -0.074 0.000 0.218 94 G HA3 -0.193 3.757 3.960 -0.135 -0.071 0.218 94 G C -1.148 173.704 174.900 -0.080 0.000 1.195 94 G CA 0.849 45.892 45.100 -0.097 0.000 0.779 94 G HN -0.135 8.093 8.290 -0.104 0.000 0.577 95 P HA -0.084 4.315 4.420 -0.035 0.000 0.330 95 P C 0.158 177.457 177.300 -0.002 0.000 1.377 95 P CA -0.214 62.870 63.100 -0.026 0.000 0.793 95 P CB 0.169 31.913 31.700 0.074 0.000 1.813 96 E N -0.261 119.950 120.200 0.019 0.000 2.055 96 E HA -0.403 3.974 4.350 0.046 0.000 0.209 96 E C 0.200 176.834 176.600 0.056 0.000 1.036 96 E CA 2.107 58.538 56.400 0.052 0.000 0.849 96 E CB -0.544 29.224 29.700 0.114 0.000 0.767 96 E HN 0.315 8.682 8.360 0.013 0.000 0.461 97 A N -4.550 118.310 122.820 0.066 0.000 2.774 97 A HA -0.232 4.142 4.320 0.089 0.000 0.290 97 A C -0.012 177.619 177.584 0.078 0.000 1.484 97 A CA 1.066 53.141 52.037 0.063 0.000 0.863 97 A CB -1.257 17.748 19.000 0.008 0.000 0.989 97 A HN 0.384 8.571 8.150 0.062 0.000 0.554 98 S N -2.431 113.337 115.700 0.113 0.000 2.468 98 S HA -0.059 4.451 4.470 0.068 0.000 0.226 98 S C 0.471 175.145 174.600 0.124 0.000 1.051 98 S CA 0.748 59.007 58.200 0.097 0.000 0.943 98 S CB 0.850 64.102 63.200 0.086 0.000 0.810 98 S HN 0.130 8.489 8.310 0.143 0.036 0.509 99 L N 1.748 123.091 121.223 0.200 0.000 2.477 99 L HA -0.070 4.374 4.340 0.172 0.000 0.289 99 L C -0.420 176.533 176.870 0.139 0.000 1.279 99 L CA 0.435 55.411 54.840 0.227 0.000 0.825 99 L CB -0.541 41.797 42.059 0.464 0.000 1.085 99 L HN -0.274 8.101 8.230 0.242 0.000 0.548 100 P HA -0.099 4.325 4.420 0.007 0.000 0.245 100 P C -1.841 175.406 177.300 -0.087 0.000 1.212 100 P CA 0.106 63.182 63.100 -0.040 0.000 0.774 100 P CB 0.542 32.178 31.700 -0.107 0.000 0.999 101 Y N -1.437 118.670 120.300 -0.322 0.000 2.978 101 Y HA -0.262 4.096 4.550 -0.321 0.000 0.142 101 Y C -1.253 174.158 175.900 -0.815 0.000 1.837 101 Y CA 0.187 58.032 58.100 -0.425 0.000 0.947 101 Y CB -1.789 36.593 38.460 -0.131 0.000 1.519 101 Y HN -0.350 7.841 8.280 0.001 0.089 0.359 102 G N -0.588 106.900 108.800 -2.186 0.000 2.157 102 G HA2 -0.292 2.498 3.960 -1.949 0.000 0.118 102 G HA3 -0.292 2.991 3.960 -1.128 0.000 0.118 102 G C -1.461 172.438 174.900 -1.668 0.000 1.032 102 G CA -0.564 43.378 45.100 -1.930 0.000 0.697 102 G HN -0.136 5.917 8.290 -3.727 0.000 0.495 103 A N -0.887 120.914 122.820 -1.698 0.000 2.898 103 A HA -0.082 4.022 4.320 -0.360 0.000 0.288 103 A C -0.244 177.321 177.584 -0.031 0.000 1.771 103 A CA -0.374 51.395 52.037 -0.445 0.000 1.383 103 A CB -1.203 17.786 19.000 -0.019 0.000 1.028 103 A HN 0.030 6.813 8.150 -2.278 0.000 0.595 104 N N 3.175 121.822 118.700 -0.089 0.000 2.293 104 N HA -0.288 4.665 4.740 0.355 0.000 0.253 104 N C -0.398 175.197 175.510 0.142 0.000 1.248 104 N CA 1.145 54.280 53.050 0.141 0.000 0.845 104 N CB 0.617 39.132 38.487 0.046 0.000 1.073 104 N HN -0.006 8.203 8.380 -0.243 0.025 0.464 105 K N 4.462 124.966 120.400 0.173 0.000 2.250 105 K HA 0.216 4.584 4.320 0.079 0.000 0.261 105 K C -1.081 175.589 176.600 0.117 0.000 1.047 105 K CA -1.271 55.081 56.287 0.110 0.000 0.884 105 K CB 1.809 34.355 32.500 0.075 0.000 1.476 105 K HN -0.053 8.334 8.250 0.228 0.000 0.445 106 E N -0.357 119.895 120.200 0.087 0.000 2.014 106 E HA -0.081 4.331 4.350 0.102 0.000 0.190 106 E C 0.934 177.618 176.600 0.139 0.000 0.980 106 E CA 1.137 57.592 56.400 0.093 0.000 0.807 106 E CB 0.305 30.034 29.700 0.049 0.000 0.770 106 E HN 0.154 8.550 8.360 0.060 0.000 0.451 107 G N -1.472 107.374 108.800 0.076 0.000 3.518 107 G HA2 0.144 4.151 3.960 0.078 0.000 0.273 107 G HA3 0.144 4.015 3.960 -0.148 0.000 0.273 107 G C -2.017 172.972 174.900 0.149 0.000 1.199 107 G CA -0.366 44.739 45.100 0.009 0.000 0.899 107 G HN -0.223 8.088 8.290 0.034 0.000 0.533 108 I N -0.682 120.078 120.570 0.317 0.000 2.498 108 I HA 0.665 5.313 4.170 0.497 -0.180 0.290 108 I C -1.694 174.643 176.117 0.367 0.000 1.032 108 I CA -1.253 60.242 61.300 0.325 0.000 1.073 108 I CB 3.049 41.016 38.000 -0.056 0.000 1.251 108 I HN -0.785 7.481 8.210 0.257 0.098 0.426 109 V N 6.022 126.182 119.914 0.410 0.000 2.326 109 V HA 0.300 4.576 4.120 0.260 0.000 0.281 109 V C -0.983 175.310 176.094 0.332 0.000 1.015 109 V CA -1.272 61.200 62.300 0.287 0.000 0.823 109 V CB 1.873 33.735 31.823 0.065 0.000 1.009 109 V HN -0.169 8.371 8.190 0.584 0.000 0.436 110 W N 8.334 129.783 121.300 0.248 0.000 2.237 110 W HA 0.055 5.054 4.660 0.383 -0.109 0.335 110 W C -0.909 175.746 176.519 0.228 0.000 1.230 110 W CA 0.698 58.191 57.345 0.246 0.000 1.253 110 W CB 1.751 31.265 29.460 0.090 0.000 1.129 110 W HN 0.227 8.692 8.180 0.475 0.000 0.590 111 V N 0.782 121.018 119.914 0.537 0.000 2.882 111 V HA 0.208 4.509 4.120 0.303 0.000 0.295 111 V C -2.476 173.838 176.094 0.366 0.000 1.273 111 V CA -1.652 60.874 62.300 0.378 0.000 0.949 111 V CB 4.079 36.124 31.823 0.369 0.000 1.071 111 V HN 0.477 9.059 8.190 0.654 0.000 0.432 112 A N 6.985 129.975 122.820 0.284 0.000 2.374 112 A HA 0.486 5.037 4.320 0.386 0.000 0.317 112 A C -1.020 176.695 177.584 0.220 0.000 1.094 112 A CA -1.570 50.659 52.037 0.321 0.000 0.765 112 A CB 2.208 21.443 19.000 0.392 0.000 1.268 112 A HN 0.101 8.383 8.150 0.220 0.000 0.438 113 T N 0.378 115.050 114.554 0.197 0.000 2.680 113 T HA -0.206 4.210 4.350 0.109 0.000 0.314 113 T C 0.708 175.475 174.700 0.112 0.000 1.045 113 T CA 0.137 62.313 62.100 0.127 0.000 1.025 113 T CB 0.874 69.801 68.868 0.099 0.000 1.000 113 T HN 0.079 8.454 8.240 0.225 0.000 0.535 114 E N 3.641 123.888 120.200 0.078 0.000 2.127 114 E HA -0.212 4.180 4.350 0.070 0.000 0.295 114 E C -0.325 176.312 176.600 0.062 0.000 1.155 114 E CA 0.776 57.215 56.400 0.065 0.000 1.201 114 E CB -1.604 28.124 29.700 0.047 0.000 1.083 114 E HN 0.466 8.866 8.360 0.067 0.000 0.472 115 G N 1.075 109.923 108.800 0.080 0.000 2.894 115 G HA2 -0.377 3.632 3.960 0.081 0.000 0.263 115 G HA3 -0.377 3.613 3.960 0.050 0.000 0.263 115 G C -1.365 173.568 174.900 0.055 0.000 1.013 115 G CA -0.306 44.835 45.100 0.068 0.000 1.226 115 G HN 0.057 8.362 8.290 0.104 0.047 0.563 116 A N 2.946 125.805 122.820 0.066 0.000 2.454 116 A HA -0.084 4.246 4.320 0.017 0.000 0.260 116 A C -0.771 176.797 177.584 -0.027 0.000 1.106 116 A CA 0.072 52.116 52.037 0.011 0.000 0.780 116 A CB 0.600 19.580 19.000 -0.032 0.000 1.044 116 A HN 0.160 8.378 8.150 0.113 0.000 0.498 117 L N 3.636 124.841 121.223 -0.028 0.000 2.375 117 L HA -0.022 4.302 4.340 -0.026 0.000 0.215 117 L C -0.956 175.881 176.870 -0.055 0.000 1.108 117 L CA 0.490 55.311 54.840 -0.032 0.000 0.830 117 L CB 0.915 42.962 42.059 -0.020 0.000 0.959 117 L HN 0.725 8.846 8.230 -0.020 0.096 0.457 118 N N -1.859 116.797 118.700 -0.074 0.000 3.118 118 N HA -0.277 4.516 4.740 -0.105 -0.116 0.273 118 N C -1.413 174.058 175.510 -0.065 0.000 1.781 118 N CA 1.316 54.313 53.050 -0.088 0.000 1.752 118 N CB -1.583 36.845 38.487 -0.099 0.000 0.755 118 N HN -0.524 7.813 8.380 -0.071 0.000 0.493 119 T N -1.721 112.793 114.554 -0.067 0.000 2.868 119 T HA 0.447 4.767 4.350 -0.051 0.000 0.306 119 T C -2.879 171.777 174.700 -0.073 0.000 1.224 119 T CA -2.883 59.182 62.100 -0.059 0.000 1.012 119 T CB 1.551 70.391 68.868 -0.048 0.000 1.221 119 T HN 0.633 9.302 8.240 -0.077 -0.475 0.499 120 P HA 0.085 4.534 4.420 -0.089 -0.082 0.280 120 P C -1.082 176.159 177.300 -0.098 0.000 1.244 120 P CA -0.378 62.676 63.100 -0.077 0.000 0.784 120 P CB 0.823 32.491 31.700 -0.053 0.000 0.913 121 K N 0.254 120.552 120.400 -0.170 0.000 2.173 121 K HA 0.022 4.238 4.320 -0.173 0.000 0.323 121 K C -2.575 173.659 176.600 -0.610 0.000 1.727 121 K CA 0.291 56.408 56.287 -0.282 0.000 0.943 121 K CB 1.871 34.251 32.500 -0.200 0.000 1.403 121 K HN 0.025 8.169 8.250 -0.177 0.000 0.432 122 D N 0.361 120.391 120.400 -0.617 0.000 2.502 122 D HA 0.141 4.340 4.640 -0.735 0.000 0.249 122 D C -1.221 174.697 176.300 -0.636 0.000 1.092 122 D CA -0.458 53.171 54.000 -0.619 0.000 0.839 122 D CB 1.090 41.733 40.800 -0.262 0.000 1.264 122 D HN 0.023 8.169 8.370 -0.373 0.000 0.511 123 H N 0.586 119.480 119.070 -0.292 0.000 4.988 123 H HA 0.088 4.512 4.556 -0.221 0.000 0.485 123 H C -2.287 172.795 175.328 -0.409 0.000 1.321 123 H CA -0.294 55.584 56.048 -0.282 0.000 1.330 123 H CB -1.694 27.923 29.762 -0.242 0.000 3.794 123 H HN 0.282 8.111 8.280 -0.751 0.000 0.574 124 I N -3.821 116.536 120.570 -0.355 0.000 3.458 124 I HA 0.284 4.064 4.170 -0.650 0.000 0.316 124 I C -0.606 175.503 176.117 -0.013 0.000 1.202 124 I CA -0.866 60.181 61.300 -0.421 0.000 0.929 124 I CB 1.915 39.593 38.000 -0.538 0.000 1.340 124 I HN -0.818 7.185 8.210 -0.346 0.000 0.481 125 G N 0.891 109.794 108.800 0.171 0.000 2.221 125 G HA2 -0.360 3.817 3.960 0.363 0.000 0.265 125 G HA3 -0.360 3.773 3.960 0.289 0.000 0.265 125 G C -0.762 174.240 174.900 0.170 0.000 1.041 125 G CA 1.056 46.332 45.100 0.294 0.000 0.807 125 G HN 0.449 8.779 8.290 0.066 0.000 0.502 126 T N -2.862 111.781 114.554 0.149 0.000 3.296 126 T HA -0.004 4.413 4.350 0.112 0.000 0.333 126 T C -0.544 174.291 174.700 0.224 0.000 1.280 126 T CA -0.843 61.322 62.100 0.107 0.000 1.558 126 T CB 0.316 69.181 68.868 -0.005 0.000 0.929 126 T HN -0.537 7.749 8.240 0.105 0.017 0.596 127 R N 7.709 128.421 120.500 0.352 0.000 4.792 127 R HA -0.040 4.728 4.340 0.713 0.000 0.205 127 R C -0.875 175.560 176.300 0.225 0.000 1.875 127 R CA -0.341 56.013 56.100 0.424 0.000 1.588 127 R CB -1.645 28.843 30.300 0.314 0.000 1.401 127 R HN -0.065 8.380 8.270 0.292 0.000 0.834 128 N N 2.151 120.954 118.700 0.172 0.000 2.411 128 N HA -0.039 4.749 4.740 0.080 0.000 0.261 128 N C -1.417 174.156 175.510 0.105 0.000 1.248 128 N CA -1.432 51.679 53.050 0.102 0.000 0.885 128 N CB 0.575 39.101 38.487 0.065 0.000 1.062 128 N HN -0.415 7.990 8.380 0.173 0.079 0.471 129 P HA -0.048 4.415 4.420 0.072 0.000 0.248 129 P C -1.717 175.616 177.300 0.056 0.000 1.550 129 P CA 1.104 64.242 63.100 0.063 0.000 1.252 129 P CB -1.190 30.536 31.700 0.043 0.000 1.869 130 N N -0.200 118.543 118.700 0.073 0.000 2.476 130 N HA -0.063 4.708 4.740 0.051 0.000 0.324 130 N C 0.273 175.829 175.510 0.078 0.000 1.114 130 N CA 1.332 54.418 53.050 0.060 0.000 1.978 130 N CB 0.491 39.003 38.487 0.041 0.000 2.208 130 N HN 0.395 8.808 8.380 0.098 0.026 1.160 131 N N 0.490 119.255 118.700 0.108 0.000 2.085 131 N HA -0.046 4.746 4.740 0.087 0.000 0.191 131 N C -0.319 175.316 175.510 0.209 0.000 1.058 131 N CA 2.442 55.571 53.050 0.132 0.000 0.849 131 N CB 1.271 39.832 38.487 0.123 0.000 1.038 131 N HN 0.103 8.550 8.380 0.112 0.000 0.434 132 N N -5.235 113.668 118.700 0.339 0.000 3.545 132 N HA 0.041 4.885 4.740 0.173 0.000 0.227 132 N C -2.291 173.324 175.510 0.176 0.000 1.380 132 N CA -0.367 52.870 53.050 0.312 0.000 0.892 132 N CB 1.968 40.736 38.487 0.469 0.000 1.441 132 N HN -0.414 8.195 8.380 0.382 0.000 0.497 133 A N -0.924 121.852 122.820 -0.074 0.000 2.227 133 A HA -0.037 4.226 4.320 -0.094 0.000 0.279 133 A C -1.161 176.024 177.584 -0.665 0.000 1.367 133 A CA 0.593 52.500 52.037 -0.217 0.000 0.824 133 A CB 0.544 19.447 19.000 -0.161 0.000 1.214 133 A HN 0.123 8.252 8.150 -0.034 0.000 0.514 134 A N -2.394 120.109 122.820 -0.529 0.000 2.276 134 A HA 0.074 3.578 4.320 -1.359 0.000 0.316 134 A C 0.213 177.444 177.584 -0.587 0.000 1.229 134 A CA -0.291 51.324 52.037 -0.705 0.000 0.851 134 A CB 1.028 19.905 19.000 -0.204 0.000 1.165 134 A HN -0.128 7.844 8.150 -0.297 0.000 0.513 135 T N 3.754 117.893 114.554 -0.693 0.000 2.897 135 T HA -0.232 4.007 4.350 -0.185 0.000 0.271 135 T C -0.619 173.963 174.700 -0.196 0.000 1.084 135 T CA 2.270 64.271 62.100 -0.164 0.000 1.123 135 T CB 0.119 69.181 68.868 0.324 0.000 0.865 135 T HN 0.328 7.728 8.240 -1.400 0.000 0.496 136 V N -5.859 113.812 119.914 -0.405 0.000 3.802 136 V HA -0.446 3.268 4.120 -0.847 -0.102 0.508 136 V C -0.666 174.828 176.094 -1.000 0.000 0.682 136 V CA 0.431 62.298 62.300 -0.722 0.000 2.028 136 V CB -1.013 30.610 31.823 -0.333 0.000 2.432 136 V HN -0.595 7.441 8.190 -0.175 0.049 0.510 137 L N 2.535 122.767 121.223 -1.652 0.000 2.484 137 L HA -0.129 3.795 4.340 -0.693 0.000 0.297 137 L C -0.759 175.890 176.870 -0.367 0.000 1.292 137 L CA 1.285 55.602 54.840 -0.873 0.000 0.827 137 L CB 0.443 42.201 42.059 -0.501 0.000 1.077 137 L HN 0.074 7.057 8.230 -2.078 0.000 0.560 138 Q N -4.679 115.007 119.800 -0.190 0.000 3.345 138 Q HA 0.133 4.404 4.340 -0.115 0.000 0.204 138 Q C -0.736 175.218 176.000 -0.075 0.000 0.847 138 Q CA -1.910 53.827 55.803 -0.111 0.000 0.780 138 Q CB 0.124 28.818 28.738 -0.074 0.000 1.426 138 Q HN -0.027 8.153 8.270 -0.150 0.000 0.460 139 L N 3.880 125.059 121.223 -0.073 0.000 2.593 139 L HA -0.151 4.129 4.340 -0.100 0.000 0.287 139 L C -0.932 175.922 176.870 -0.027 0.000 1.243 139 L CA 0.091 54.899 54.840 -0.054 0.000 0.890 139 L CB -0.803 41.263 42.059 0.011 0.000 1.134 139 L HN 0.324 8.510 8.230 -0.072 0.000 0.502 140 P HA -0.042 4.373 4.420 -0.008 0.000 0.293 140 P C -0.727 176.573 177.300 -0.000 0.000 1.285 140 P CA -0.384 62.711 63.100 -0.009 0.000 0.775 140 P CB 0.702 32.397 31.700 -0.007 0.000 1.351 141 Q N -0.458 119.343 119.800 0.003 0.000 2.045 141 Q HA -0.283 4.060 4.340 0.005 0.000 0.206 141 Q C 1.505 177.510 176.000 0.008 0.000 0.991 141 Q CA 2.278 58.084 55.803 0.005 0.000 0.851 141 Q CB 0.093 28.834 28.738 0.005 0.000 0.911 141 Q HN 0.216 8.487 8.270 0.002 0.000 0.418 142 G N -4.250 104.555 108.800 0.009 0.000 3.372 142 G HA2 0.117 4.084 3.960 0.011 0.000 0.178 142 G HA3 0.117 4.084 3.960 0.011 0.000 0.178 142 G C -0.859 174.054 174.900 0.022 0.000 1.817 142 G CA -0.755 44.352 45.100 0.012 0.000 0.996 142 G HN -0.516 7.779 8.290 0.008 0.000 0.559 143 T N -1.097 113.475 114.554 0.029 0.000 3.852 143 T HA -0.488 3.903 4.350 0.067 0.000 0.361 143 T C -0.998 173.753 174.700 0.085 0.000 0.759 143 T CA 0.587 62.724 62.100 0.063 0.000 1.899 143 T CB -0.948 67.949 68.868 0.048 0.000 1.822 143 T HN 0.123 8.376 8.240 0.022 0.000 0.778 144 T N -3.369 111.203 114.554 0.030 0.000 2.905 144 T HA -0.290 4.072 4.350 0.020 0.000 0.400 144 T C -0.544 174.123 174.700 -0.055 0.000 1.098 144 T CA 0.513 62.615 62.100 0.003 0.000 1.095 144 T CB 0.872 69.732 68.868 -0.014 0.000 1.281 144 T HN -0.576 7.663 8.240 0.017 0.011 0.515 145 L N -2.616 118.546 121.223 -0.102 0.000 2.330 145 L HA 0.293 4.388 4.340 -0.408 0.000 0.271 145 L C -1.576 175.124 176.870 -0.283 0.000 1.013 145 L CA -2.329 52.366 54.840 -0.242 0.000 0.816 145 L CB -0.041 41.957 42.059 -0.102 0.000 1.287 145 L HN -0.067 8.132 8.230 -0.052 0.000 0.435 146 P HA -0.011 4.196 4.420 -0.355 0.000 0.323 146 P C 0.680 177.892 177.300 -0.147 0.000 1.374 146 P CA -0.381 62.409 63.100 -0.518 0.000 0.798 146 P CB 0.804 31.827 31.700 -1.129 0.000 1.763 147 K N 1.292 121.693 120.400 0.002 0.000 1.974 147 K HA -0.300 4.054 4.320 0.057 0.000 0.229 147 K C 1.133 177.859 176.600 0.210 0.000 1.038 147 K CA 1.974 58.339 56.287 0.131 0.000 1.034 147 K CB -0.111 32.489 32.500 0.167 0.000 0.742 147 K HN 0.307 8.519 8.250 -0.063 0.000 0.446 148 G N -1.717 107.284 108.800 0.334 0.000 4.106 148 G HA2 0.257 4.318 3.960 0.168 0.000 0.344 148 G HA3 0.257 4.277 3.960 0.100 0.000 0.344 148 G C -2.372 172.648 174.900 0.199 0.000 1.477 148 G CA -0.772 44.451 45.100 0.206 0.000 1.068 148 G HN -0.144 8.392 8.290 0.411 0.000 0.488 149 F N 1.497 121.444 119.950 -0.004 0.000 2.538 149 F HA 0.229 4.782 4.527 0.044 0.000 0.325 149 F C -1.371 174.483 175.800 0.091 0.000 1.066 149 F CA -1.732 56.267 58.000 -0.001 0.000 0.946 149 F CB 4.123 43.032 39.000 -0.152 0.000 1.199 149 F HN -0.490 8.070 8.300 0.432 0.000 0.473 150 Y N 3.876 124.244 120.300 0.113 0.000 2.341 150 Y HA 0.204 4.788 4.550 0.057 0.000 0.338 150 Y C -2.157 173.770 175.900 0.046 0.000 0.965 150 Y CA -2.447 55.697 58.100 0.072 0.000 1.108 150 Y CB 2.881 41.396 38.460 0.092 0.000 1.180 150 Y HN 0.655 9.087 8.280 0.253 0.000 0.458 151 A N 7.725 130.471 122.820 -0.123 0.000 2.552 151 A HA -0.279 3.958 4.320 -0.138 0.000 0.241 151 A C 0.856 178.074 177.584 -0.610 0.000 1.103 151 A CA 0.748 52.613 52.037 -0.287 0.000 0.789 151 A CB 0.555 19.486 19.000 -0.115 0.000 1.050 151 A HN 0.285 8.595 8.150 0.267 0.000 0.515 152 E N -0.765 119.247 120.200 -0.314 0.000 2.197 152 E HA -0.414 3.946 4.350 -0.222 -0.144 0.205 152 E C 1.419 177.783 176.600 -0.393 0.000 1.029 152 E CA 2.714 58.946 56.400 -0.280 0.000 0.828 152 E CB -0.219 29.365 29.700 -0.194 0.000 0.737 152 E HN 0.492 8.751 8.360 -0.170 0.000 0.464 153 G N -4.004 104.512 108.800 -0.474 0.000 3.038 153 G HA2 -0.229 3.468 3.960 -0.438 0.000 0.197 153 G HA3 -0.229 3.613 3.960 -0.196 0.000 0.197 153 G C -1.470 173.398 174.900 -0.054 0.000 1.925 153 G CA -0.320 44.600 45.100 -0.299 0.000 1.405 153 G HN -0.180 7.824 8.290 -0.432 0.028 0.524 154 S N -0.657 114.995 115.700 -0.079 0.000 3.430 154 S HA -0.413 4.013 4.470 -0.073 0.000 0.442 154 S C -0.614 173.986 174.600 0.000 0.000 0.845 154 S CA -0.111 58.059 58.200 -0.050 0.000 1.357 154 S CB -0.066 63.102 63.200 -0.053 0.000 0.925 154 S HN -0.207 8.016 8.310 -0.117 0.016 0.642 155 R N 2.748 123.251 120.500 0.004 0.000 2.483 155 R HA -0.181 4.186 4.340 0.044 0.000 0.329 155 R C 0.998 177.304 176.300 0.011 0.000 0.961 155 R CA 0.267 56.380 56.100 0.022 0.000 1.041 155 R CB -0.147 30.164 30.300 0.018 0.000 0.930 155 R HN 0.136 8.400 8.270 -0.010 0.000 0.413 156 G N 1.814 110.626 108.800 0.019 0.000 2.526 156 G HA2 -0.142 3.821 3.960 0.005 0.000 0.293 156 G HA3 -0.142 3.826 3.960 0.013 0.000 0.293 156 G C -0.767 174.136 174.900 0.006 0.000 0.882 156 G CA 0.434 45.540 45.100 0.010 0.000 1.656 156 G HN 0.287 8.596 8.290 0.032 0.000 0.474 157 G N 2.763 111.563 108.800 0.000 0.000 3.220 157 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.636 157 G HA3 -0.200 3.761 3.960 0.002 0.000 0.636 157 G C -1.043 173.856 174.900 -0.002 0.000 1.226 157 G CA -0.729 44.371 45.100 -0.000 0.000 1.177 157 G HN -0.321 7.967 8.290 -0.004 0.000 0.527 158 S N 0.000 115.697 115.700 -0.006 0.000 2.498 158 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 158 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 158 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 158 S HN 0.000 8.306 8.310 -0.006 0.000 0.517