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 2l7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNELDIQQEY PFTVESMPVA DEIAGDETVE IRLEIKPSGN FIGTVYTLRY DATA SEQUENCE FQPDGKGSLK MEDGTVLKPN DRYLLNEWKF RLYYTSQSDK EAQTIDLYFE DATA SEQUENCE DNWGNLQQLT YDFNGKLEHH HHHH 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 4.477 4.480 -0.004 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 N N 2.835 121.531 118.700 -0.006 0.000 3.044 2 N HA 0.058 4.794 4.740 -0.007 0.000 0.254 2 N C -1.399 174.106 175.510 -0.008 0.000 1.253 2 N CA 0.109 53.155 53.050 -0.007 0.000 0.944 2 N CB 0.140 38.623 38.487 -0.006 0.000 1.217 2 N HN 0.001 8.378 8.380 -0.006 0.000 0.498 3 E N 1.623 121.817 120.200 -0.010 0.000 2.449 3 E HA 0.218 4.561 4.350 -0.011 0.000 0.278 3 E C -1.093 175.497 176.600 -0.015 0.000 0.992 3 E CA -1.117 55.276 56.400 -0.012 0.000 0.807 3 E CB 0.963 30.655 29.700 -0.013 0.000 1.350 3 E HN 0.021 8.375 8.360 -0.010 0.000 0.462 4 L N 1.911 123.124 121.223 -0.017 0.000 2.395 4 L HA 0.095 4.424 4.340 -0.019 0.000 0.268 4 L C -0.978 175.876 176.870 -0.027 0.000 1.223 4 L CA -0.056 54.772 54.840 -0.020 0.000 1.093 4 L CB -1.030 41.018 42.059 -0.019 0.000 1.349 4 L HN 0.283 8.503 8.230 -0.016 0.000 0.427 5 D N 3.667 124.050 120.400 -0.029 0.000 2.686 5 D HA 0.103 4.714 4.640 -0.047 0.000 0.249 5 D C -1.024 175.251 176.300 -0.041 0.000 1.260 5 D CA -0.131 53.844 54.000 -0.041 0.000 0.910 5 D CB 2.339 43.114 40.800 -0.042 0.000 1.323 5 D HN -0.390 7.923 8.370 -0.024 0.042 0.561 6 I N 4.343 124.883 120.570 -0.051 0.000 2.321 6 I HA 0.204 4.357 4.170 -0.029 0.000 0.291 6 I C -1.111 174.967 176.117 -0.065 0.000 0.998 6 I CA -0.626 60.648 61.300 -0.044 0.000 1.227 6 I CB 1.039 39.017 38.000 -0.037 0.000 1.368 6 I HN 0.116 8.290 8.210 -0.060 0.000 0.466 7 Q N 7.962 127.741 119.800 -0.035 0.000 2.331 7 Q HA 0.354 4.631 4.340 -0.106 0.000 0.267 7 Q C -1.012 175.018 176.000 0.051 0.000 1.006 7 Q CA -0.314 55.478 55.803 -0.019 0.000 0.818 7 Q CB 0.912 29.673 28.738 0.039 0.000 1.276 7 Q HN 0.357 8.618 8.270 -0.015 0.000 0.450 8 Q N 2.590 122.443 119.800 0.089 0.000 2.418 8 Q HA 0.003 4.406 4.340 0.105 0.000 0.240 8 Q C -1.574 174.522 176.000 0.160 0.000 0.859 8 Q CA -0.058 55.807 55.803 0.104 0.000 0.916 8 Q CB 0.882 29.647 28.738 0.046 0.000 1.448 8 Q HN 0.104 8.411 8.270 0.062 0.000 0.439 9 E N 1.693 121.992 120.200 0.165 0.000 3.301 9 E HA -0.193 4.185 4.350 0.047 0.000 0.171 9 E C -1.634 175.091 176.600 0.208 0.000 2.011 9 E CA 0.542 57.013 56.400 0.118 0.000 0.763 9 E CB -0.157 29.583 29.700 0.066 0.000 1.050 9 E HN 0.199 8.639 8.360 0.134 0.000 0.342 10 Y N -1.651 118.643 120.300 -0.010 0.000 2.512 10 Y HA 0.455 5.000 4.550 -0.009 0.000 0.326 10 Y C -3.123 172.776 175.900 -0.001 0.000 1.008 10 Y CA -3.641 54.449 58.100 -0.016 0.000 1.139 10 Y CB -0.510 37.925 38.460 -0.041 0.000 1.137 10 Y HN -0.269 7.960 8.280 -0.085 0.000 0.630 11 P HA -0.066 4.251 4.420 -0.171 0.000 0.218 11 P C -1.612 175.770 177.300 0.137 0.000 1.152 11 P CA 0.682 63.759 63.100 -0.039 0.000 0.826 11 P CB 0.746 32.462 31.700 0.027 0.000 0.790 12 F N -3.022 116.926 119.950 -0.003 0.000 3.306 12 F HA 0.055 4.586 4.527 0.007 0.000 0.370 12 F C -2.514 173.312 175.800 0.044 0.000 1.251 12 F CA -0.229 57.791 58.000 0.033 0.000 1.276 12 F CB 1.721 40.771 39.000 0.085 0.000 1.682 12 F HN -0.770 7.638 8.300 0.180 0.000 0.697 13 T N 5.494 119.852 114.554 -0.326 0.000 2.824 13 T HA 0.375 4.610 4.350 -0.190 0.000 0.282 13 T C -1.504 172.937 174.700 -0.433 0.000 0.993 13 T CA -1.478 60.457 62.100 -0.274 0.000 0.967 13 T CB 2.661 71.467 68.868 -0.104 0.000 0.960 13 T HN 0.295 8.231 8.240 -0.309 0.119 0.441 14 V N 5.869 125.567 119.914 -0.360 0.000 2.318 14 V HA 0.149 4.030 4.120 -0.398 0.000 0.271 14 V C -1.016 174.961 176.094 -0.194 0.000 1.030 14 V CA -0.231 61.869 62.300 -0.333 0.000 0.844 14 V CB 0.326 31.962 31.823 -0.312 0.000 1.015 14 V HN 0.512 8.554 8.190 -0.248 0.000 0.460 15 E N 9.287 129.381 120.200 -0.178 0.000 2.156 15 E HA 0.315 4.607 4.350 -0.096 0.000 0.279 15 E C -1.933 174.600 176.600 -0.111 0.000 0.965 15 E CA -1.680 54.648 56.400 -0.120 0.000 0.789 15 E CB 2.790 32.425 29.700 -0.109 0.000 1.098 15 E HN 0.744 8.876 8.360 -0.207 0.103 0.397 16 S N 6.082 121.743 115.700 -0.065 0.000 2.473 16 S HA 0.574 5.165 4.470 -0.091 -0.175 0.307 16 S C -0.401 174.170 174.600 -0.048 0.000 1.094 16 S CA -1.420 56.752 58.200 -0.045 0.000 1.070 16 S CB 1.491 64.732 63.200 0.068 0.000 1.019 16 S HN 0.439 8.719 8.310 -0.050 0.000 0.480 17 M N 7.956 127.508 119.600 -0.079 0.000 2.268 17 M HA 0.188 4.635 4.480 -0.055 0.000 0.349 17 M C -1.797 174.473 176.300 -0.051 0.000 1.485 17 M CA -2.895 52.364 55.300 -0.068 0.000 1.094 17 M CB 0.142 32.690 32.600 -0.087 0.000 1.843 17 M HN 0.492 8.717 8.290 -0.110 0.000 0.460 18 P HA -0.016 4.406 4.420 0.003 0.000 0.253 18 P C -1.399 175.894 177.300 -0.012 0.000 1.170 18 P CA 0.078 63.172 63.100 -0.011 0.000 0.806 18 P CB -1.194 30.501 31.700 -0.008 0.000 0.775 19 V N -0.262 119.647 119.914 -0.007 0.000 2.863 19 V HA 0.204 4.324 4.120 -0.000 0.000 0.307 19 V C -0.378 175.746 176.094 0.051 0.000 1.061 19 V CA -2.004 60.303 62.300 0.011 0.000 1.024 19 V CB 0.842 32.666 31.823 0.002 0.000 1.049 19 V HN -0.362 7.827 8.190 -0.002 0.000 0.471 20 A N 2.488 125.358 122.820 0.083 0.000 2.492 20 A HA 0.043 4.403 4.320 0.066 0.000 0.254 20 A C 0.490 178.163 177.584 0.148 0.000 1.091 20 A CA 0.250 52.345 52.037 0.097 0.000 0.768 20 A CB 0.354 19.409 19.000 0.091 0.000 1.028 20 A HN 0.001 8.200 8.150 0.081 0.000 0.498 21 D N 2.321 122.780 120.400 0.100 0.000 2.117 21 D HA -0.256 4.425 4.640 0.068 0.000 0.198 21 D C -0.162 176.234 176.300 0.161 0.000 0.982 21 D CA 1.816 55.873 54.000 0.094 0.000 0.828 21 D CB 0.320 41.145 40.800 0.043 0.000 0.967 21 D HN 0.329 8.741 8.370 0.070 0.000 0.464 22 E N -2.260 118.019 120.200 0.131 0.000 2.216 22 E HA 0.085 4.624 4.350 0.150 -0.099 0.279 22 E C -1.513 175.166 176.600 0.132 0.000 0.997 22 E CA -1.362 55.114 56.400 0.127 0.000 0.817 22 E CB 1.123 30.868 29.700 0.074 0.000 1.096 22 E HN -0.193 8.226 8.360 0.099 0.000 0.393 23 I N 1.627 122.270 120.570 0.123 0.000 2.608 23 I HA 0.162 4.492 4.170 0.047 -0.132 0.295 23 I C -0.409 175.722 176.117 0.024 0.000 1.049 23 I CA -1.796 59.536 61.300 0.053 0.000 1.063 23 I CB 2.927 40.911 38.000 -0.026 0.000 1.248 23 I HN 0.210 8.675 8.210 0.137 -0.172 0.424 24 A N 7.854 130.675 122.820 0.002 0.000 2.503 24 A HA 0.219 4.547 4.320 0.015 0.000 0.263 24 A C -0.136 177.440 177.584 -0.014 0.000 1.360 24 A CA -0.768 51.270 52.037 0.001 0.000 0.969 24 A CB -0.966 18.034 19.000 -0.000 0.000 1.000 24 A HN 0.713 9.258 8.150 -0.006 -0.399 0.530 25 G N -0.078 108.708 108.800 -0.024 0.000 3.879 25 G HA2 -0.499 3.441 3.960 -0.034 0.000 0.318 25 G HA3 -0.499 3.449 3.960 -0.021 0.000 0.318 25 G C -0.629 174.226 174.900 -0.075 0.000 1.344 25 G CA 0.928 46.006 45.100 -0.037 0.000 1.024 25 G HN -0.507 7.664 8.290 -0.019 0.108 0.681 26 D N 5.941 126.305 120.400 -0.060 0.000 2.489 26 D HA 0.106 4.916 4.640 -0.099 -0.230 0.237 26 D C -0.162 176.094 176.300 -0.073 0.000 1.212 26 D CA 0.565 54.521 54.000 -0.073 0.000 1.058 26 D CB -1.086 39.683 40.800 -0.052 0.000 1.098 26 D HN -0.308 8.038 8.370 -0.040 0.000 0.509 27 E N 2.808 122.946 120.200 -0.103 0.000 2.407 27 E HA 0.253 4.567 4.350 -0.060 0.000 0.279 27 E C -2.127 174.405 176.600 -0.113 0.000 1.012 27 E CA -1.384 54.967 56.400 -0.083 0.000 0.800 27 E CB 3.632 33.297 29.700 -0.059 0.000 1.276 27 E HN -0.267 7.985 8.360 -0.143 0.021 0.452 28 T N 4.290 118.809 114.554 -0.058 0.000 2.809 28 T HA 0.864 5.387 4.350 -0.091 -0.228 0.284 28 T C -0.605 174.107 174.700 0.020 0.000 0.992 28 T CA -0.767 61.317 62.100 -0.027 0.000 0.957 28 T CB 1.203 70.093 68.868 0.036 0.000 0.942 28 T HN 0.059 8.281 8.240 -0.031 0.000 0.439 29 V N 1.614 121.530 119.914 0.002 0.000 2.715 29 V HA 0.521 4.639 4.120 -0.003 0.000 0.310 29 V C -2.059 173.967 176.094 -0.114 0.000 1.054 29 V CA -3.266 59.028 62.300 -0.010 0.000 0.928 29 V CB 3.017 34.862 31.823 0.036 0.000 1.007 29 V HN 0.185 8.367 8.190 -0.014 0.000 0.437 30 E N 2.849 122.893 120.200 -0.259 0.000 2.113 30 E HA 0.724 4.864 4.350 -0.737 -0.233 0.273 30 E C -0.287 176.115 176.600 -0.330 0.000 0.924 30 E CA -2.066 53.987 56.400 -0.578 0.000 0.764 30 E CB 0.753 29.902 29.700 -0.919 0.000 1.104 30 E HN 0.037 8.300 8.360 -0.162 0.000 0.406 31 I N 5.589 125.984 120.570 -0.292 0.000 2.287 31 I HA 0.116 4.137 4.170 -0.249 0.000 0.290 31 I C -0.935 175.037 176.117 -0.240 0.000 1.069 31 I CA -0.828 60.316 61.300 -0.260 0.000 1.237 31 I CB 0.525 38.343 38.000 -0.305 0.000 1.418 31 I HN 0.870 8.798 8.210 -0.302 0.101 0.481 32 R N 9.111 129.478 120.500 -0.221 0.000 2.202 32 R HA 0.253 4.603 4.340 -0.221 -0.142 0.334 32 R C -1.527 174.621 176.300 -0.254 0.000 1.036 32 R CA -0.619 55.353 56.100 -0.214 0.000 0.878 32 R CB 0.960 31.168 30.300 -0.153 0.000 1.067 32 R HN 0.316 8.465 8.270 -0.201 0.000 0.457 33 L N 7.315 128.283 121.223 -0.425 0.000 2.295 33 L HA 0.549 4.837 4.340 -0.292 -0.123 0.285 33 L C -1.393 175.220 176.870 -0.427 0.000 1.035 33 L CA -1.309 53.245 54.840 -0.476 0.000 0.806 33 L CB 1.252 42.877 42.059 -0.724 0.000 1.214 33 L HN 0.899 8.800 8.230 -0.548 0.000 0.426 34 E N 3.508 123.554 120.200 -0.257 0.000 2.220 34 E HA 0.433 4.816 4.350 -0.130 -0.110 0.256 34 E C -1.458 175.055 176.600 -0.146 0.000 0.881 34 E CA -1.199 55.107 56.400 -0.157 0.000 0.766 34 E CB 2.770 32.405 29.700 -0.108 0.000 1.187 34 E HN 1.082 9.202 8.360 -0.225 0.105 0.419 35 I N 5.357 125.884 120.570 -0.072 0.000 2.304 35 I HA 0.261 4.443 4.170 -0.264 -0.171 0.291 35 I C 0.133 176.182 176.117 -0.113 0.000 1.018 35 I CA -0.640 60.593 61.300 -0.112 0.000 1.260 35 I CB 1.032 39.085 38.000 0.089 0.000 1.390 35 I HN 0.713 8.826 8.210 0.021 0.110 0.475 36 K N 7.884 128.167 120.400 -0.194 0.000 2.356 36 K HA 0.506 4.742 4.320 -0.140 0.000 0.243 36 K C -2.179 174.346 176.600 -0.126 0.000 1.072 36 K CA -2.956 53.250 56.287 -0.135 0.000 1.014 36 K CB 0.476 32.932 32.500 -0.072 0.000 1.523 36 K HN 0.784 8.784 8.250 -0.250 0.100 0.455 37 P HA 0.314 4.809 4.420 -0.032 -0.094 0.289 37 P C -0.794 176.398 177.300 -0.179 0.000 1.300 37 P CA -1.892 61.117 63.100 -0.152 0.000 0.828 37 P CB 1.847 33.399 31.700 -0.246 0.000 1.235 38 S N 0.342 115.910 115.700 -0.221 0.000 2.355 38 S HA -0.262 3.888 4.470 -0.533 0.000 0.222 38 S C 1.008 175.473 174.600 -0.225 0.000 1.031 38 S CA 1.775 59.776 58.200 -0.332 0.000 0.993 38 S CB 0.377 63.392 63.200 -0.308 0.000 0.859 38 S HN 0.200 8.347 8.310 -0.123 0.089 0.453 39 G N 0.856 109.542 108.800 -0.191 0.000 2.248 39 G HA2 -0.211 3.654 3.960 -0.159 0.000 0.252 39 G HA3 -0.211 3.628 3.960 -0.202 0.000 0.252 39 G C -0.015 174.818 174.900 -0.112 0.000 1.085 39 G CA 0.204 45.205 45.100 -0.166 0.000 0.845 39 G HN 0.501 8.708 8.290 -0.139 0.000 0.494 40 N N -1.151 117.424 118.700 -0.209 0.000 2.270 40 N HA -0.218 4.371 4.740 -0.252 0.000 0.181 40 N C 0.204 175.497 175.510 -0.363 0.000 1.016 40 N CA 1.214 54.042 53.050 -0.371 0.000 0.870 40 N CB 0.076 38.185 38.487 -0.630 0.000 0.979 40 N HN 0.245 8.503 8.380 -0.203 0.000 0.431 41 F N -0.949 119.026 119.950 0.042 0.000 2.421 41 F HA 0.034 4.604 4.527 0.072 0.000 0.358 41 F C 0.213 176.136 175.800 0.205 0.000 1.115 41 F CA -0.684 57.393 58.000 0.127 0.000 1.160 41 F CB 0.032 39.166 39.000 0.225 0.000 1.123 41 F HN -0.566 7.718 8.300 0.015 0.026 0.508 42 I N 3.010 123.764 120.570 0.307 0.000 2.584 42 I HA -0.038 4.292 4.170 0.268 0.000 0.255 42 I C -0.526 175.774 176.117 0.304 0.000 1.145 42 I CA 0.585 62.044 61.300 0.264 0.000 1.462 42 I CB 0.490 38.590 38.000 0.166 0.000 1.102 42 I HN 0.155 8.513 8.210 0.247 0.000 0.433 43 G N -1.941 107.053 108.800 0.323 0.000 2.883 43 G HA2 0.171 4.282 3.960 0.251 0.000 0.285 43 G HA3 0.171 4.262 3.960 0.218 0.000 0.285 43 G C -0.646 174.441 174.900 0.311 0.000 1.526 43 G CA -0.526 44.739 45.100 0.274 0.000 1.062 43 G HN -0.484 8.019 8.290 0.354 0.000 0.550 44 T N 4.842 119.579 114.554 0.307 0.000 2.975 44 T HA 0.258 4.751 4.350 0.239 0.000 0.257 44 T C 0.754 175.525 174.700 0.117 0.000 1.003 44 T CA -1.147 61.101 62.100 0.247 0.000 0.932 44 T CB 0.169 69.244 68.868 0.345 0.000 1.087 44 T HN 0.247 8.671 8.240 0.307 0.000 0.512 45 V N -2.310 117.678 119.914 0.122 0.000 0.414 45 V HA -0.515 3.642 4.120 0.060 0.000 0.092 45 V C -1.052 175.102 176.094 0.101 0.000 2.653 45 V CA 2.494 64.836 62.300 0.069 0.000 3.769 45 V CB -0.894 30.944 31.823 0.025 0.000 1.032 45 V HN 0.068 8.351 8.190 0.156 0.000 1.086 46 Y N -3.235 117.017 120.300 -0.081 0.000 2.499 46 Y HA -0.536 4.120 4.550 -0.065 -0.145 0.124 46 Y C -1.364 174.499 175.900 -0.061 0.000 1.694 46 Y CA 1.620 59.667 58.100 -0.088 0.000 1.424 46 Y CB 0.183 38.533 38.460 -0.183 0.000 2.069 46 Y HN -0.135 8.062 8.280 0.055 0.117 0.253 47 T N 0.280 114.861 114.554 0.044 0.000 3.193 47 T HA 0.346 4.917 4.350 0.085 -0.170 0.332 47 T C -2.525 172.270 174.700 0.158 0.000 1.208 47 T CA -0.202 61.934 62.100 0.061 0.000 1.080 47 T CB 3.193 72.023 68.868 -0.062 0.000 1.180 47 T HN 0.149 8.255 8.240 -0.223 0.000 0.469 48 L N 7.236 128.536 121.223 0.127 0.000 2.316 48 L HA 0.502 4.957 4.340 -0.003 -0.117 0.280 48 L C -2.684 174.240 176.870 0.090 0.000 1.006 48 L CA -1.075 53.794 54.840 0.050 0.000 0.836 48 L CB 2.746 44.787 42.059 -0.030 0.000 1.221 48 L HN 0.996 9.296 8.230 0.117 0.000 0.418 49 R N 8.077 128.639 120.500 0.103 0.000 2.360 49 R HA 0.525 5.132 4.340 0.186 -0.156 0.318 49 R C -2.295 174.193 176.300 0.313 0.000 0.950 49 R CA -1.738 54.480 56.100 0.196 0.000 0.837 49 R CB 2.849 33.242 30.300 0.155 0.000 1.165 49 R HN 0.837 9.146 8.270 0.066 0.000 0.458 50 Y N 8.531 128.945 120.300 0.191 0.000 2.342 50 Y HA 0.862 5.674 4.550 0.138 -0.179 0.334 50 Y C -2.571 173.517 175.900 0.312 0.000 1.067 50 Y CA -2.431 55.782 58.100 0.188 0.000 1.128 50 Y CB 3.112 41.647 38.460 0.124 0.000 1.200 50 Y HN -0.230 8.279 8.280 0.381 0.000 0.464 51 F N 7.680 127.278 119.950 -0.588 0.000 2.556 51 F HA 0.478 4.729 4.527 -0.460 0.000 0.314 51 F C -2.837 172.520 175.800 -0.739 0.000 1.106 51 F CA -1.741 55.953 58.000 -0.510 0.000 0.911 51 F CB 4.466 43.462 39.000 -0.007 0.000 1.190 51 F HN 0.943 9.001 8.300 -0.228 0.105 0.448 52 Q N 8.159 127.177 119.800 -1.303 0.000 2.456 52 Q HA 0.416 4.441 4.340 -0.526 0.000 0.252 52 Q C -2.068 173.407 176.000 -0.874 0.000 1.042 52 Q CA -3.767 51.558 55.803 -0.797 0.000 0.766 52 Q CB 0.713 29.233 28.738 -0.365 0.000 1.196 52 Q HN 0.398 7.816 8.270 -1.419 0.000 0.504 53 P HA 0.117 4.372 4.420 -0.276 0.000 0.207 53 P C -1.203 176.043 177.300 -0.091 0.000 1.212 53 P CA 0.349 63.314 63.100 -0.226 0.000 0.914 53 P CB 0.682 32.426 31.700 0.074 0.000 0.750 54 D N -1.922 118.471 120.400 -0.012 0.000 2.269 54 D HA 0.183 4.833 4.640 0.017 0.000 0.244 54 D C -0.699 175.637 176.300 0.061 0.000 0.992 54 D CA -0.847 53.171 54.000 0.029 0.000 0.894 54 D CB 1.802 42.635 40.800 0.055 0.000 1.248 54 D HN -0.466 7.907 8.370 0.005 0.000 0.468 55 G N -0.200 108.643 108.800 0.071 0.000 2.582 55 G HA2 -0.330 3.685 3.960 0.093 0.000 0.222 55 G HA3 -0.330 3.784 3.960 0.152 -0.063 0.222 55 G C -2.002 172.952 174.900 0.091 0.000 1.311 55 G CA -0.335 44.827 45.100 0.104 0.000 0.915 55 G HN -0.067 8.256 8.290 0.056 0.000 0.528 56 K N 2.416 122.885 120.400 0.115 0.000 2.580 56 K HA 0.546 5.283 4.320 0.101 -0.356 0.258 56 K C -2.046 174.576 176.600 0.035 0.000 0.936 56 K CA -0.629 55.707 56.287 0.081 0.000 0.852 56 K CB 2.259 34.778 32.500 0.031 0.000 1.329 56 K HN 0.263 8.952 8.250 0.140 -0.355 0.430 57 G N 2.035 110.862 108.800 0.044 0.000 2.315 57 G HA2 0.213 4.068 3.960 -0.148 0.000 0.294 57 G HA3 0.213 3.999 3.960 -0.442 -0.091 0.294 57 G C -2.516 172.378 174.900 -0.009 0.000 1.300 57 G CA 0.456 45.472 45.100 -0.140 0.000 0.843 57 G HN -0.419 8.143 8.290 0.119 -0.200 0.527 58 S N 0.742 116.369 115.700 -0.122 0.000 2.478 58 S HA 0.301 4.837 4.470 0.109 0.000 0.312 58 S C -1.204 173.412 174.600 0.025 0.000 1.094 58 S CA -0.932 57.272 58.200 0.007 0.000 1.081 58 S CB 2.402 65.590 63.200 -0.019 0.000 1.007 58 S HN 0.364 8.505 8.310 -0.283 0.000 0.475 59 L N 7.662 128.919 121.223 0.058 0.000 2.268 59 L HA 0.307 4.861 4.340 0.139 -0.131 0.289 59 L C -1.586 175.237 176.870 -0.079 0.000 1.064 59 L CA -0.547 54.274 54.840 -0.031 0.000 0.824 59 L CB 0.631 42.400 42.059 -0.485 0.000 1.202 59 L HN 0.819 9.077 8.230 0.047 0.000 0.433 60 K N 7.006 127.404 120.400 -0.003 0.000 2.138 60 K HA 0.429 4.826 4.320 -0.057 -0.111 0.263 60 K C -0.597 176.013 176.600 0.017 0.000 0.965 60 K CA -1.483 54.796 56.287 -0.013 0.000 0.868 60 K CB 2.125 34.626 32.500 0.001 0.000 1.083 60 K HN 1.037 9.211 8.250 0.054 0.108 0.443 61 M N 2.731 122.301 119.600 -0.050 0.000 2.207 61 M HA -0.073 4.415 4.480 0.013 0.000 0.311 61 M C 1.048 177.384 176.300 0.061 0.000 1.127 61 M CA -0.415 54.868 55.300 -0.027 0.000 1.181 61 M CB -0.062 32.447 32.600 -0.151 0.000 1.409 61 M HN 0.740 8.856 8.290 -0.109 0.109 0.461 62 E N 1.447 121.721 120.200 0.125 0.000 2.204 62 E HA -0.404 4.075 4.350 0.215 0.000 0.195 62 E C 1.418 178.039 176.600 0.035 0.000 0.990 62 E CA 2.672 59.159 56.400 0.146 0.000 0.821 62 E CB 0.170 29.978 29.700 0.180 0.000 0.750 62 E HN 0.064 8.505 8.360 0.135 0.000 0.477 63 D N -4.707 115.691 120.400 -0.004 0.000 2.183 63 D HA -0.164 4.464 4.640 -0.019 0.000 0.203 63 D C 0.854 177.126 176.300 -0.047 0.000 0.969 63 D CA 0.473 54.453 54.000 -0.032 0.000 0.842 63 D CB 0.269 41.034 40.800 -0.058 0.000 0.957 63 D HN 0.031 8.360 8.370 -0.011 0.034 0.484 64 G N -1.154 107.613 108.800 -0.056 0.000 2.699 64 G HA2 -0.179 3.741 3.960 -0.066 0.000 0.198 64 G HA3 -0.179 3.747 3.960 -0.057 0.000 0.198 64 G C -0.318 174.542 174.900 -0.067 0.000 1.033 64 G CA -0.399 44.664 45.100 -0.061 0.000 0.728 64 G HN -0.410 7.700 8.290 -0.052 0.148 0.484 65 T N 5.696 120.196 114.554 -0.090 0.000 2.933 65 T HA -0.221 4.094 4.350 -0.059 0.000 0.306 65 T C -0.965 173.653 174.700 -0.137 0.000 1.045 65 T CA 2.287 64.320 62.100 -0.112 0.000 1.143 65 T CB 0.499 69.258 68.868 -0.181 0.000 1.003 65 T HN -0.653 7.684 8.240 -0.092 -0.152 0.540 66 V N 5.565 125.439 119.914 -0.067 0.000 2.509 66 V HA 0.036 4.226 4.120 -0.061 -0.107 0.284 66 V C -0.450 175.646 176.094 0.003 0.000 1.047 66 V CA 0.216 62.497 62.300 -0.033 0.000 0.952 66 V CB 0.625 32.463 31.823 0.025 0.000 0.988 66 V HN 0.404 8.582 8.190 -0.020 0.000 0.469 67 L N 7.290 128.506 121.223 -0.012 0.000 2.319 67 L HA 0.129 4.660 4.340 0.318 0.000 0.280 67 L C -0.911 176.170 176.870 0.352 0.000 1.099 67 L CA -0.504 54.434 54.840 0.165 0.000 0.828 67 L CB -0.277 41.776 42.059 -0.011 0.000 1.150 67 L HN 0.525 8.711 8.230 -0.073 0.000 0.442 68 K N 4.791 125.460 120.400 0.448 0.000 2.276 68 K HA 0.236 4.721 4.320 0.275 0.000 0.285 68 K C -1.915 174.874 176.600 0.316 0.000 1.062 68 K CA -3.241 53.231 56.287 0.308 0.000 0.918 68 K CB 1.133 33.742 32.500 0.182 0.000 1.055 68 K HN 0.222 8.859 8.250 0.645 0.000 0.477 69 P HA -0.256 4.269 4.420 -0.058 -0.139 0.265 69 P C -0.540 176.861 177.300 0.168 0.000 1.193 69 P CA 0.655 63.800 63.100 0.075 0.000 0.765 69 P CB -0.003 31.638 31.700 -0.100 0.000 0.823 70 N N 2.083 120.950 118.700 0.278 0.000 2.924 70 N HA -0.538 4.337 4.740 0.225 0.000 0.210 70 N C -0.875 174.691 175.510 0.093 0.000 0.902 70 N CA 2.219 55.404 53.050 0.226 0.000 1.061 70 N CB -0.348 38.265 38.487 0.210 0.000 0.985 70 N HN 0.806 9.252 8.380 0.293 0.109 0.600 71 D N -0.905 119.550 120.400 0.093 0.000 2.511 71 D HA 0.198 4.825 4.640 -0.021 0.000 0.276 71 D C -1.772 174.542 176.300 0.023 0.000 1.220 71 D CA 0.226 54.233 54.000 0.012 0.000 1.077 71 D CB 1.721 42.499 40.800 -0.035 0.000 1.126 71 D HN -0.384 7.930 8.370 0.135 0.137 0.583 72 R N -3.909 116.532 120.500 -0.098 0.000 2.734 72 R HA 0.667 5.223 4.340 0.104 -0.153 0.271 72 R C -1.372 174.783 176.300 -0.243 0.000 1.021 72 R CA -1.596 54.476 56.100 -0.047 0.000 0.893 72 R CB 2.210 32.498 30.300 -0.021 0.000 1.244 72 R HN 0.123 8.266 8.270 -0.212 0.000 0.464 73 Y N -2.452 117.844 120.300 -0.006 0.000 2.576 73 Y HA 0.179 4.716 4.550 -0.022 0.000 0.346 73 Y C -2.142 173.738 175.900 -0.034 0.000 1.018 73 Y CA -0.903 57.180 58.100 -0.028 0.000 1.050 73 Y CB 4.920 43.349 38.460 -0.051 0.000 1.280 73 Y HN 0.363 8.759 8.280 0.193 0.000 0.474 74 L N 1.430 122.732 121.223 0.130 0.000 2.346 74 L HA 0.219 4.598 4.340 0.066 0.000 0.276 74 L C -0.924 175.962 176.870 0.026 0.000 1.006 74 L CA -0.689 54.187 54.840 0.061 0.000 0.817 74 L CB 1.190 43.267 42.059 0.030 0.000 1.272 74 L HN 0.120 8.448 8.230 0.163 0.000 0.421 75 L N -0.352 120.858 121.223 -0.021 0.000 2.510 75 L HA 0.575 4.876 4.340 -0.064 0.000 0.252 75 L C -2.210 174.589 176.870 -0.118 0.000 1.091 75 L CA -1.270 53.514 54.840 -0.094 0.000 0.888 75 L CB 2.682 44.617 42.059 -0.207 0.000 1.507 75 L HN -0.137 8.097 8.230 0.006 0.000 0.407 76 N N -3.178 115.443 118.700 -0.130 0.000 2.325 76 N HA -0.036 4.622 4.740 -0.136 0.000 0.220 76 N C -1.031 174.379 175.510 -0.166 0.000 1.176 76 N CA -0.165 52.818 53.050 -0.112 0.000 0.861 76 N CB 1.514 40.004 38.487 0.005 0.000 1.230 76 N HN 0.161 8.470 8.380 -0.118 0.000 0.479 77 E N -0.249 119.888 120.200 -0.106 0.000 2.344 77 E HA -0.082 4.350 4.350 0.136 0.000 0.270 77 E C -0.884 175.717 176.600 0.002 0.000 1.021 77 E CA 0.120 56.539 56.400 0.032 0.000 0.887 77 E CB 0.085 29.849 29.700 0.107 0.000 0.997 77 E HN -0.262 8.033 8.360 -0.108 0.000 0.429 78 W N 3.018 124.397 121.300 0.132 0.000 2.942 78 W HA 0.027 4.745 4.660 0.096 0.000 0.263 78 W C -0.358 176.230 176.519 0.116 0.000 1.296 78 W CA 0.105 57.514 57.345 0.105 0.000 1.504 78 W CB 1.053 30.533 29.460 0.033 0.000 1.096 78 W HN 0.306 8.766 8.180 0.467 0.000 0.639 79 K N 0.161 120.760 120.400 0.332 0.000 2.376 79 K HA 0.879 5.387 4.320 -0.056 -0.221 0.257 79 K C -0.723 176.011 176.600 0.223 0.000 0.939 79 K CA -0.976 55.388 56.287 0.128 0.000 0.809 79 K CB 1.430 33.982 32.500 0.087 0.000 1.121 79 K HN -0.738 7.678 8.250 0.349 0.043 0.425 80 F N -0.528 119.449 119.950 0.046 0.000 2.741 80 F HA 0.426 4.974 4.527 0.034 0.000 0.311 80 F C -2.862 172.950 175.800 0.020 0.000 1.149 80 F CA -1.659 56.361 58.000 0.034 0.000 0.930 80 F CB 2.939 41.955 39.000 0.027 0.000 1.312 80 F HN 0.910 8.914 8.300 -0.493 0.000 0.450 81 R N -0.775 119.854 120.500 0.214 0.000 2.514 81 R HA 0.386 4.811 4.340 -0.067 -0.125 0.301 81 R C -1.822 174.574 176.300 0.158 0.000 0.962 81 R CA -1.086 55.058 56.100 0.073 0.000 0.882 81 R CB 2.830 33.166 30.300 0.061 0.000 1.143 81 R HN -0.042 8.537 8.270 0.291 -0.134 0.452 82 L N 1.002 122.232 121.223 0.011 0.000 2.329 82 L HA 0.414 4.950 4.340 0.146 -0.109 0.279 82 L C -1.320 175.472 176.870 -0.130 0.000 1.014 82 L CA -1.252 53.612 54.840 0.041 0.000 0.814 82 L CB 2.709 44.799 42.059 0.051 0.000 1.257 82 L HN 0.591 8.635 8.230 -0.107 0.121 0.424 83 Y N 1.213 121.524 120.300 0.017 0.000 2.388 83 Y HA 0.337 5.074 4.550 0.023 -0.172 0.328 83 Y C -1.123 174.796 175.900 0.031 0.000 0.963 83 Y CA -1.684 56.423 58.100 0.013 0.000 1.240 83 Y CB 1.500 39.951 38.460 -0.014 0.000 1.118 83 Y HN 1.069 9.381 8.280 0.231 0.106 0.484 84 Y N 7.994 128.280 120.300 -0.023 0.000 2.404 84 Y HA 0.474 5.148 4.550 -0.073 -0.168 0.344 84 Y C -1.467 174.389 175.900 -0.073 0.000 0.970 84 Y CA -2.169 55.886 58.100 -0.074 0.000 1.180 84 Y CB 1.433 39.822 38.460 -0.118 0.000 1.138 84 Y HN 0.722 9.081 8.280 0.133 0.000 0.510 85 T N 11.524 125.808 114.554 -0.449 0.000 2.781 85 T HA 0.357 4.649 4.350 -0.340 -0.147 0.305 85 T C -0.539 173.736 174.700 -0.708 0.000 1.001 85 T CA -0.544 61.293 62.100 -0.439 0.000 0.950 85 T CB -0.048 68.689 68.868 -0.218 0.000 0.955 85 T HN 0.771 8.816 8.240 -0.326 0.000 0.471 86 S N 6.343 121.614 115.700 -0.715 0.000 2.713 86 S HA 0.598 4.824 4.470 -0.619 -0.128 0.283 86 S C 0.024 174.466 174.600 -0.263 0.000 1.161 86 S CA -1.279 56.585 58.200 -0.561 0.000 0.999 86 S CB 2.371 65.302 63.200 -0.449 0.000 1.039 86 S HN 0.013 7.982 8.310 -0.568 0.000 0.548 87 Q N -2.800 116.905 119.800 -0.159 0.000 2.219 87 Q HA 0.212 4.571 4.340 -0.091 -0.074 0.169 87 Q C 0.288 176.258 176.000 -0.049 0.000 0.701 87 Q CA 1.110 56.856 55.803 -0.094 0.000 0.871 87 Q CB 0.327 29.012 28.738 -0.089 0.000 1.215 87 Q HN 0.695 9.178 8.270 -0.137 -0.295 0.373 88 S N 0.268 115.948 115.700 -0.034 0.000 2.583 88 S HA 0.135 4.600 4.470 -0.007 0.000 0.239 88 S C -0.535 174.073 174.600 0.013 0.000 0.966 88 S CA -0.501 57.694 58.200 -0.007 0.000 0.973 88 S CB 0.163 63.361 63.200 -0.003 0.000 0.794 88 S HN -0.679 7.604 8.310 -0.044 0.000 0.463 89 D N 1.693 122.103 120.400 0.016 0.000 2.390 89 D HA 0.047 4.724 4.640 0.061 0.000 0.249 89 D C -0.332 175.997 176.300 0.048 0.000 1.144 89 D CA 0.868 54.897 54.000 0.048 0.000 0.880 89 D CB 0.834 41.671 40.800 0.062 0.000 1.182 89 D HN -0.269 8.006 8.370 -0.007 0.091 0.451 90 K N 4.628 125.065 120.400 0.061 0.000 1.975 90 K HA -0.220 4.131 4.320 0.052 0.000 0.210 90 K C 0.751 177.395 176.600 0.074 0.000 1.041 90 K CA 2.097 58.422 56.287 0.063 0.000 0.942 90 K CB 0.525 33.066 32.500 0.068 0.000 0.729 90 K HN 0.300 8.591 8.250 0.068 0.000 0.439 91 E N -5.956 114.297 120.200 0.088 0.000 3.383 91 E HA 0.020 4.415 4.350 0.075 0.000 0.256 91 E C -1.800 174.858 176.600 0.096 0.000 1.197 91 E CA -0.118 56.333 56.400 0.085 0.000 1.851 91 E CB 0.685 30.438 29.700 0.089 0.000 2.128 91 E HN -0.019 8.397 8.360 0.092 0.000 0.951 92 A N 2.340 125.219 122.820 0.099 0.000 2.328 92 A HA 0.615 5.305 4.320 0.127 -0.294 0.318 92 A C -0.956 176.704 177.584 0.126 0.000 1.347 92 A CA -1.552 50.548 52.037 0.106 0.000 0.842 92 A CB 0.379 19.419 19.000 0.068 0.000 1.148 92 A HN -0.359 7.850 8.150 0.097 0.000 0.499 93 Q N 3.691 123.603 119.800 0.186 0.000 2.345 93 Q HA 0.355 4.778 4.340 0.138 0.000 0.268 93 Q C -1.567 174.562 176.000 0.216 0.000 1.054 93 Q CA -2.110 53.809 55.803 0.194 0.000 0.835 93 Q CB 3.359 32.229 28.738 0.220 0.000 1.339 93 Q HN -0.280 8.136 8.270 0.244 0.000 0.447 94 T N 4.083 118.725 114.554 0.146 0.000 2.824 94 T HA 0.607 5.183 4.350 0.086 -0.175 0.282 94 T C -0.901 173.856 174.700 0.094 0.000 0.993 94 T CA -0.092 62.068 62.100 0.100 0.000 0.967 94 T CB 1.845 70.747 68.868 0.058 0.000 0.960 94 T HN -0.040 8.273 8.240 0.122 0.000 0.441 95 I N 1.046 121.676 120.570 0.100 0.000 2.441 95 I HA 0.505 4.707 4.170 0.054 0.000 0.295 95 I C -2.357 173.815 176.117 0.092 0.000 0.994 95 I CA -2.014 59.353 61.300 0.112 0.000 1.144 95 I CB 2.966 41.065 38.000 0.165 0.000 1.314 95 I HN 0.526 8.792 8.210 0.093 0.000 0.445 96 D N 5.849 126.266 120.400 0.028 0.000 2.349 96 D HA 0.374 4.920 4.640 -0.157 0.000 0.232 96 D C -1.530 174.677 176.300 -0.154 0.000 1.071 96 D CA 0.013 53.931 54.000 -0.136 0.000 0.832 96 D CB 2.845 43.565 40.800 -0.133 0.000 1.086 96 D HN 0.363 8.713 8.370 -0.034 0.000 0.504 97 L N 4.205 125.340 121.223 -0.146 0.000 2.277 97 L HA 0.239 4.592 4.340 0.023 0.000 0.284 97 L C -1.376 175.383 176.870 -0.184 0.000 1.028 97 L CA -0.868 53.938 54.840 -0.058 0.000 0.835 97 L CB 0.513 42.678 42.059 0.177 0.000 1.215 97 L HN 0.810 8.968 8.230 -0.120 0.000 0.425 98 Y N 2.645 122.973 120.300 0.047 0.000 2.518 98 Y HA 0.140 4.792 4.550 0.170 0.000 0.344 98 Y C -0.765 175.147 175.900 0.019 0.000 0.982 98 Y CA -1.594 56.551 58.100 0.075 0.000 1.234 98 Y CB -0.661 37.822 38.460 0.039 0.000 1.114 98 Y HN 1.053 9.256 8.280 0.038 0.099 0.515 99 F N 4.195 124.337 119.950 0.320 0.000 2.438 99 F HA 0.291 5.178 4.527 0.397 -0.122 0.360 99 F C -0.912 174.967 175.800 0.131 0.000 1.118 99 F CA 0.145 58.355 58.000 0.351 0.000 1.164 99 F CB 0.203 39.511 39.000 0.512 0.000 1.131 99 F HN 0.754 9.450 8.300 0.661 0.000 0.527 100 E N 5.340 125.570 120.200 0.050 0.000 2.227 100 E HA 0.667 5.112 4.350 -0.099 -0.154 0.268 100 E C -2.127 174.146 176.600 -0.544 0.000 0.907 100 E CA -1.907 54.393 56.400 -0.166 0.000 0.786 100 E CB 4.505 34.146 29.700 -0.098 0.000 1.191 100 E HN 0.847 9.149 8.360 0.076 0.104 0.411 101 D N 1.546 121.662 120.400 -0.473 0.000 2.622 101 D HA 0.271 4.569 4.640 -0.569 0.000 0.255 101 D C -0.919 175.134 176.300 -0.411 0.000 1.246 101 D CA -1.032 52.640 54.000 -0.548 0.000 0.795 101 D CB 3.618 44.045 40.800 -0.622 0.000 1.369 101 D HN 0.486 8.563 8.370 -0.314 0.105 0.425 102 N N 0.986 119.370 118.700 -0.525 0.000 2.244 102 N HA -0.100 4.294 4.740 -0.575 0.000 0.183 102 N C 0.621 175.643 175.510 -0.813 0.000 1.016 102 N CA 2.874 55.457 53.050 -0.779 0.000 0.866 102 N CB 0.570 38.364 38.487 -1.156 0.000 0.980 102 N HN 0.300 8.385 8.380 -0.493 0.000 0.430 103 W N -3.594 117.556 121.300 -0.250 0.000 2.777 103 W HA 0.110 4.662 4.660 -0.181 0.000 0.260 103 W C 1.171 177.584 176.519 -0.177 0.000 1.194 103 W CA -0.278 56.926 57.345 -0.235 0.000 1.447 103 W CB 1.095 30.300 29.460 -0.425 0.000 1.009 103 W HN -0.472 7.729 8.180 -0.439 -0.284 0.613 104 G N -2.578 106.208 108.800 -0.022 0.000 2.813 104 G HA2 -0.097 3.768 3.960 -0.159 0.000 0.209 104 G HA3 -0.097 3.721 3.960 -0.237 0.000 0.209 104 G C -0.526 174.279 174.900 -0.159 0.000 1.150 104 G CA -0.221 44.785 45.100 -0.156 0.000 0.785 104 G HN 0.168 8.866 8.290 -0.047 -0.436 0.535 105 N N -3.036 115.575 118.700 -0.149 0.000 2.869 105 N HA -0.449 4.264 4.740 -0.152 -0.064 0.185 105 N C -1.521 173.923 175.510 -0.110 0.000 0.446 105 N CA 2.723 55.697 53.050 -0.126 0.000 1.773 105 N CB -1.163 37.279 38.487 -0.074 0.000 1.411 105 N HN -0.465 7.745 8.380 -0.171 0.068 0.389 106 L N 2.264 123.461 121.223 -0.044 0.000 2.543 106 L HA 0.443 4.987 4.340 0.040 -0.180 0.265 106 L C -1.725 175.212 176.870 0.111 0.000 0.945 106 L CA 0.015 54.876 54.840 0.035 0.000 0.869 106 L CB 3.176 45.252 42.059 0.028 0.000 1.294 106 L HN -0.249 7.957 8.230 -0.040 0.000 0.405 107 Q N 6.242 126.180 119.800 0.229 0.000 2.320 107 Q HA 0.422 4.885 4.340 0.205 0.000 0.268 107 Q C -1.528 174.692 176.000 0.367 0.000 1.023 107 Q CA -2.054 53.919 55.803 0.283 0.000 0.744 107 Q CB 1.745 30.696 28.738 0.355 0.000 1.246 107 Q HN 1.030 9.353 8.270 0.282 0.117 0.462 108 Q N 3.465 123.425 119.800 0.267 0.000 2.278 108 Q HA 0.489 5.134 4.340 0.230 -0.168 0.257 108 Q C -1.169 174.892 176.000 0.101 0.000 0.928 108 Q CA -1.366 54.558 55.803 0.202 0.000 0.932 108 Q CB 1.015 29.882 28.738 0.215 0.000 1.221 108 Q HN 0.305 8.700 8.270 0.209 0.000 0.434 109 L N 6.983 128.254 121.223 0.080 0.000 2.349 109 L HA 0.416 4.695 4.340 -0.101 0.000 0.278 109 L C -1.072 175.707 176.870 -0.151 0.000 0.996 109 L CA -0.811 54.009 54.840 -0.034 0.000 0.825 109 L CB 1.519 43.641 42.059 0.106 0.000 1.243 109 L HN 0.974 9.158 8.230 0.106 0.109 0.412 110 T N 1.798 116.196 114.554 -0.260 0.000 2.758 110 T HA 0.496 4.968 4.350 -0.115 -0.191 0.285 110 T C -0.418 174.063 174.700 -0.365 0.000 0.981 110 T CA -1.757 60.216 62.100 -0.212 0.000 0.965 110 T CB 1.015 69.805 68.868 -0.129 0.000 0.927 110 T HN 0.307 8.388 8.240 -0.265 0.000 0.448 111 Y N 6.052 126.262 120.300 -0.150 0.000 2.369 111 Y HA 0.075 4.456 4.550 -0.282 0.000 0.337 111 Y C -1.524 174.126 175.900 -0.418 0.000 0.961 111 Y CA -0.935 56.975 58.100 -0.317 0.000 1.186 111 Y CB 1.359 39.580 38.460 -0.399 0.000 1.139 111 Y HN 0.372 8.693 8.280 0.068 0.000 0.494 112 D N 4.495 124.747 120.400 -0.246 0.000 2.249 112 D HA 0.420 5.203 4.640 -0.073 -0.187 0.246 112 D C -0.918 175.220 176.300 -0.270 0.000 1.114 112 D CA 0.323 54.221 54.000 -0.170 0.000 0.854 112 D CB 1.363 42.117 40.800 -0.076 0.000 1.132 112 D HN 0.229 8.466 8.370 -0.222 0.000 0.461 113 F N 4.159 124.146 119.950 0.060 0.000 2.408 113 F HA 0.133 4.807 4.527 0.062 -0.109 0.344 113 F C 0.104 175.931 175.800 0.045 0.000 1.112 113 F CA -0.148 57.889 58.000 0.062 0.000 1.096 113 F CB 1.517 40.568 39.000 0.084 0.000 1.129 113 F HN 0.685 9.002 8.300 0.212 0.110 0.486 114 N N 1.237 120.059 118.700 0.204 0.000 3.773 114 N HA -0.549 4.275 4.740 0.091 -0.030 0.227 114 N C 1.572 177.108 175.510 0.044 0.000 0.182 114 N CA 3.280 56.393 53.050 0.105 0.000 3.385 114 N CB -0.828 37.716 38.487 0.095 0.000 1.230 114 N HN 1.173 9.577 8.380 0.231 0.115 0.280 115 G N 1.835 110.659 108.800 0.039 0.000 3.078 115 G HA2 -0.490 3.480 3.960 0.017 0.000 0.227 115 G HA3 -0.490 3.469 3.960 -0.002 0.000 0.227 115 G C -1.222 173.662 174.900 -0.026 0.000 1.306 115 G CA 0.526 45.630 45.100 0.007 0.000 0.841 115 G HN 0.081 8.388 8.290 0.067 0.023 0.530 116 K N 1.733 122.108 120.400 -0.042 0.000 2.511 116 K HA -0.235 4.044 4.320 -0.069 0.000 0.280 116 K C -0.026 176.482 176.600 -0.153 0.000 1.008 116 K CA 0.508 56.747 56.287 -0.080 0.000 1.050 116 K CB 0.312 32.768 32.500 -0.073 0.000 0.889 116 K HN -0.149 7.989 8.250 -0.024 0.097 0.484 117 L N 1.036 122.155 121.223 -0.173 0.000 2.741 117 L HA 0.101 4.216 4.340 -0.376 0.000 0.237 117 L C 0.012 176.640 176.870 -0.404 0.000 1.178 117 L CA -0.420 54.257 54.840 -0.272 0.000 0.973 117 L CB -0.139 41.865 42.059 -0.091 0.000 1.255 117 L HN 0.278 8.432 8.230 -0.127 0.000 0.498 118 E N -0.354 119.636 120.200 -0.350 0.000 1.985 118 E HA -0.082 4.024 4.350 -0.407 0.000 0.268 118 E C 0.137 176.504 176.600 -0.389 0.000 1.219 118 E CA 0.457 56.632 56.400 -0.375 0.000 0.942 118 E CB -1.015 28.497 29.700 -0.313 0.000 1.045 118 E HN -0.035 8.086 8.360 -0.271 0.077 0.413 119 H N 2.291 121.225 119.070 -0.227 0.000 2.544 119 H HA -0.017 4.521 4.556 -0.030 0.000 0.269 119 H C 0.019 175.351 175.328 0.007 0.000 0.970 119 H CA 0.903 56.905 56.048 -0.076 0.000 1.219 119 H CB 0.883 30.634 29.762 -0.019 0.000 1.421 119 H HN -0.039 8.080 8.280 -0.269 0.000 0.555 120 H N -2.682 116.463 119.070 0.124 0.000 2.855 120 H HA 0.251 4.917 4.556 0.183 0.000 0.363 120 H C -1.067 174.287 175.328 0.044 0.000 1.185 120 H CA -1.858 54.267 56.048 0.129 0.000 1.174 120 H CB 2.049 31.881 29.762 0.118 0.000 1.857 120 H HN -0.605 7.348 8.280 -0.476 0.042 0.565 121 H N 2.718 121.929 119.070 0.236 0.000 2.718 121 H HA 0.360 5.012 4.556 0.160 0.000 0.295 121 H C 0.445 175.848 175.328 0.125 0.000 1.051 121 H CA -0.621 55.498 56.048 0.118 0.000 1.260 121 H CB 0.871 30.583 29.762 -0.082 0.000 1.403 121 H HN 0.298 8.835 8.280 0.428 0.000 0.488 122 H N 2.156 121.403 119.070 0.295 0.000 2.421 122 H HA -0.211 4.401 4.556 0.093 0.000 0.298 122 H C -0.793 174.683 175.328 0.245 0.000 1.087 122 H CA 1.225 57.391 56.048 0.196 0.000 1.330 122 H CB 0.651 30.519 29.762 0.178 0.000 1.388 122 H HN 0.457 9.023 8.280 0.477 0.000 0.526 123 H N -0.960 117.867 119.070 -0.404 0.000 3.139 123 H HA 0.117 4.692 4.556 0.032 0.000 0.325 123 H C -2.054 173.230 175.328 -0.073 0.000 1.146 123 H CA 0.246 56.205 56.048 -0.148 0.000 1.351 123 H CB 0.925 30.645 29.762 -0.071 0.000 2.005 123 H HN -0.425 7.476 8.280 -0.597 0.020 0.517 124 H N 0.000 118.729 119.070 -0.568 0.000 2.539 124 H HA 0.000 4.453 4.556 -0.172 0.000 0.296 124 H CA 0.000 55.855 56.048 -0.321 0.000 1.023 124 H CB 0.000 29.650 29.762 -0.187 0.000 1.292 124 H HN 0.000 8.119 8.280 -0.269 0.000 0.496