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 2dj0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYIK YFNDKTIDEE LERDKRVTWI VEFFANWSND CQSFAPIYAD DATA SEQUENCE LSLKYNCTGL NFGKVDVGRY TDVSTRYKVS TSPLTKQLPT LILFQGGKEA DATA SEQUENCE MRRPQIDKKG RAVSWTFSEE NVIREFNLNE LSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N 0.615 116.292 115.700 -0.039 0.000 3.749 2 S HA -0.238 4.192 4.470 -0.067 0.000 0.348 2 S C -1.174 173.385 174.600 -0.070 0.000 1.045 2 S CA 0.228 58.395 58.200 -0.055 0.000 1.051 2 S CB -0.095 63.082 63.200 -0.039 0.000 0.898 2 S HN 0.229 8.517 8.310 -0.037 0.000 0.472 3 S N 0.174 115.833 115.700 -0.068 0.000 2.659 3 S HA 0.215 4.639 4.470 -0.077 0.000 0.312 3 S C -0.511 174.042 174.600 -0.078 0.000 1.114 3 S CA -0.266 57.892 58.200 -0.069 0.000 1.063 3 S CB 1.113 64.283 63.200 -0.050 0.000 0.996 3 S HN -0.341 7.933 8.310 -0.061 0.000 0.478 4 G N 4.696 113.438 108.800 -0.097 0.000 2.614 4 G HA2 -0.191 3.723 3.960 -0.077 0.000 0.223 4 G HA3 -0.191 3.721 3.960 -0.080 0.000 0.223 4 G C -1.206 173.613 174.900 -0.136 0.000 1.171 4 G CA -0.218 44.825 45.100 -0.094 0.000 0.938 4 G HN 0.388 8.615 8.290 -0.105 0.000 0.561 5 S N 1.122 116.723 115.700 -0.166 0.000 2.532 5 S HA 0.251 4.576 4.470 -0.241 0.000 0.299 5 S C -0.989 173.550 174.600 -0.103 0.000 1.105 5 S CA -0.333 57.718 58.200 -0.248 0.000 1.018 5 S CB 2.198 65.061 63.200 -0.561 0.000 1.021 5 S HN -0.250 7.979 8.310 -0.135 0.000 0.483 6 S N 2.995 118.676 115.700 -0.031 0.000 2.571 6 S HA 0.092 4.575 4.470 0.023 0.000 0.284 6 S C -0.305 174.348 174.600 0.088 0.000 1.128 6 S CA -0.353 57.862 58.200 0.025 0.000 0.970 6 S CB 1.324 64.521 63.200 -0.005 0.000 1.039 6 S HN 0.136 8.418 8.310 -0.047 0.000 0.485 7 G N 6.143 114.987 108.800 0.073 0.000 2.357 7 G HA2 -0.336 3.609 3.960 -0.025 0.000 0.282 7 G HA3 -0.336 3.631 3.960 0.012 0.000 0.282 7 G C -1.630 173.336 174.900 0.110 0.000 0.910 7 G CA 1.251 46.375 45.100 0.039 0.000 1.267 7 G HN 0.140 8.454 8.290 0.040 0.000 0.476 8 Y N -1.725 118.538 120.300 -0.062 0.000 2.341 8 Y HA 0.262 4.815 4.550 0.006 0.000 0.338 8 Y C -2.635 173.236 175.900 -0.049 0.000 0.965 8 Y CA -2.374 55.709 58.100 -0.028 0.000 1.108 8 Y CB 0.866 39.315 38.460 -0.018 0.000 1.180 8 Y HN -0.645 7.811 8.280 0.293 0.000 0.458 9 I N 2.899 123.345 120.570 -0.206 0.000 2.689 9 I HA 0.146 4.033 4.170 -0.473 0.000 0.299 9 I C -1.478 174.482 176.117 -0.261 0.000 1.059 9 I CA -1.422 59.677 61.300 -0.335 0.000 1.055 9 I CB 3.463 41.278 38.000 -0.308 0.000 1.243 9 I HN 0.120 8.330 8.210 0.001 0.000 0.425 10 K N 5.428 125.668 120.400 -0.266 0.000 2.263 10 K HA 0.253 4.495 4.320 -0.129 0.000 0.282 10 K C -1.084 175.108 176.600 -0.680 0.000 1.089 10 K CA -0.851 55.258 56.287 -0.296 0.000 0.907 10 K CB 0.775 33.187 32.500 -0.147 0.000 1.148 10 K HN 0.100 8.223 8.250 -0.212 0.000 0.470 11 Y N 4.508 124.523 120.300 -0.474 0.000 2.299 11 Y HA 0.021 4.494 4.550 -0.405 -0.166 0.335 11 Y C 0.524 175.975 175.900 -0.750 0.000 1.287 11 Y CA 0.843 58.658 58.100 -0.475 0.000 1.424 11 Y CB 1.207 39.538 38.460 -0.216 0.000 1.326 11 Y HN -0.039 8.272 8.280 0.051 0.000 0.567 12 F N -1.192 118.768 119.950 0.017 0.000 2.578 12 F HA 0.140 4.642 4.527 -0.041 0.000 0.311 12 F C -1.185 174.572 175.800 -0.071 0.000 1.094 12 F CA -0.982 56.975 58.000 -0.072 0.000 0.923 12 F CB 3.337 42.229 39.000 -0.180 0.000 1.230 12 F HN -0.384 7.902 8.300 -0.024 0.000 0.450 13 N N 1.285 120.112 118.700 0.211 0.000 2.322 13 N HA -0.033 4.885 4.740 0.297 0.000 0.270 13 N C 0.841 176.476 175.510 0.208 0.000 1.286 13 N CA 0.162 53.349 53.050 0.227 0.000 0.948 13 N CB 2.112 40.717 38.487 0.197 0.000 1.164 13 N HN 0.084 8.611 8.380 0.245 0.000 0.551 14 D N -3.054 117.528 120.400 0.303 0.000 2.277 14 D HA -0.167 4.612 4.640 0.232 0.000 0.208 14 D C 0.344 176.726 176.300 0.136 0.000 0.962 14 D CA 2.471 56.616 54.000 0.242 0.000 0.865 14 D CB 0.100 41.050 40.800 0.249 0.000 0.939 14 D HN 0.265 8.861 8.370 0.376 0.000 0.510 15 K N -2.193 118.267 120.400 0.100 0.000 2.225 15 K HA 0.109 4.459 4.320 0.049 0.000 0.204 15 K C 2.368 178.980 176.600 0.019 0.000 1.047 15 K CA 1.253 57.571 56.287 0.052 0.000 0.970 15 K CB -0.060 32.463 32.500 0.040 0.000 0.939 15 K HN -0.331 7.956 8.250 0.119 0.035 0.472 16 T N -1.587 112.986 114.554 0.031 0.000 2.759 16 T HA -0.346 4.156 4.350 -0.021 -0.164 0.269 16 T C 1.530 176.166 174.700 -0.108 0.000 1.042 16 T CA 3.324 65.421 62.100 -0.004 0.000 1.140 16 T CB -0.673 68.235 68.868 0.066 0.000 0.864 16 T HN -0.141 8.138 8.240 0.065 0.000 0.455 17 I N 1.068 121.580 120.570 -0.097 0.000 2.462 17 I HA -0.532 3.287 4.170 -0.585 0.000 0.259 17 I C 0.679 176.600 176.117 -0.327 0.000 1.156 17 I CA 2.775 63.904 61.300 -0.286 0.000 1.417 17 I CB -0.043 37.886 38.000 -0.118 0.000 1.088 17 I HN -0.568 7.638 8.210 0.011 0.011 0.442 18 D N -0.471 119.821 120.400 -0.180 0.000 2.232 18 D HA -0.259 4.263 4.640 -0.197 0.000 0.220 18 D C 1.518 177.703 176.300 -0.192 0.000 0.982 18 D CA 3.161 57.062 54.000 -0.166 0.000 0.892 18 D CB 0.657 41.408 40.800 -0.081 0.000 1.040 18 D HN -0.426 7.700 8.370 -0.109 0.179 0.463 19 E N -0.232 119.883 120.200 -0.142 0.000 2.114 19 E HA -0.496 3.797 4.350 -0.096 0.000 0.199 19 E C 2.161 178.657 176.600 -0.174 0.000 1.008 19 E CA 2.646 58.974 56.400 -0.120 0.000 0.810 19 E CB -0.370 29.287 29.700 -0.072 0.000 0.739 19 E HN -0.678 7.617 8.360 -0.108 0.000 0.456 20 E N -0.321 119.712 120.200 -0.278 0.000 2.017 20 E HA -0.284 3.919 4.350 -0.245 0.000 0.193 20 E C 2.202 178.522 176.600 -0.466 0.000 0.997 20 E CA 2.684 58.843 56.400 -0.403 0.000 0.804 20 E CB -0.143 29.130 29.700 -0.713 0.000 0.757 20 E HN -0.048 8.133 8.360 -0.284 0.009 0.448 21 L N -2.649 118.234 121.223 -0.568 0.000 2.549 21 L HA -0.307 3.722 4.340 -0.518 0.000 0.230 21 L C 1.451 178.187 176.870 -0.224 0.000 1.162 21 L CA 2.130 56.694 54.840 -0.460 0.000 0.834 21 L CB -0.282 41.469 42.059 -0.513 0.000 0.947 21 L HN -0.745 7.116 8.230 -0.614 0.000 0.452 22 E N -2.049 118.040 120.200 -0.184 0.000 2.276 22 E HA -0.194 4.109 4.350 -0.079 0.000 0.193 22 E C 1.305 177.874 176.600 -0.052 0.000 0.983 22 E CA 1.731 58.072 56.400 -0.097 0.000 0.861 22 E CB 0.334 29.981 29.700 -0.088 0.000 0.817 22 E HN -0.345 7.664 8.360 -0.225 0.216 0.485 23 R N -3.237 117.228 120.500 -0.058 0.000 2.300 23 R HA 0.060 4.402 4.340 0.003 0.000 0.199 23 R C 0.981 177.307 176.300 0.044 0.000 0.920 23 R CA 1.521 57.617 56.100 -0.006 0.000 1.046 23 R CB 0.783 31.080 30.300 -0.006 0.000 0.984 23 R HN -0.488 7.601 8.270 -0.108 0.116 0.493 24 D N -1.117 119.315 120.400 0.053 0.000 2.599 24 D HA 0.222 4.970 4.640 0.181 0.000 0.249 24 D C 0.252 176.669 176.300 0.194 0.000 1.313 24 D CA -1.044 53.069 54.000 0.188 0.000 0.815 24 D CB 0.052 41.105 40.800 0.421 0.000 1.077 24 D HN -0.419 7.886 8.370 -0.023 0.051 0.492 25 K N -0.897 119.562 120.400 0.098 0.000 1.990 25 K HA -0.471 3.978 4.320 0.096 -0.071 0.225 25 K C 1.676 178.352 176.600 0.125 0.000 1.053 25 K CA 3.577 59.921 56.287 0.095 0.000 0.982 25 K CB -0.246 32.284 32.500 0.051 0.000 0.734 25 K HN -0.475 7.745 8.250 0.055 0.064 0.448 26 R N -2.699 117.859 120.500 0.096 0.000 2.198 26 R HA -0.308 4.078 4.340 0.076 0.000 0.258 26 R C 0.138 176.498 176.300 0.101 0.000 1.173 26 R CA 1.444 57.596 56.100 0.086 0.000 0.991 26 R CB -1.113 29.227 30.300 0.068 0.000 0.879 26 R HN 0.198 8.516 8.270 0.080 0.000 0.460 27 V N 1.572 121.568 119.914 0.137 0.000 2.546 27 V HA -0.028 4.133 4.120 0.069 0.000 0.284 27 V C 0.182 176.370 176.094 0.156 0.000 1.050 27 V CA -0.390 61.982 62.300 0.121 0.000 0.981 27 V CB 0.605 32.509 31.823 0.135 0.000 0.990 27 V HN -0.519 7.621 8.190 0.158 0.145 0.474 28 T N 6.639 121.222 114.554 0.048 0.000 2.907 28 T HA 0.235 4.907 4.350 0.181 -0.214 0.298 28 T C -0.890 173.789 174.700 -0.036 0.000 1.017 28 T CA 0.788 62.931 62.100 0.070 0.000 1.118 28 T CB 0.672 69.552 68.868 0.020 0.000 0.948 28 T HN 0.338 8.580 8.240 0.003 0.000 0.531 29 W N 4.468 125.837 121.300 0.115 0.000 2.900 29 W HA 0.274 4.970 4.660 0.061 0.000 0.336 29 W C -1.934 174.659 176.519 0.123 0.000 1.064 29 W CA -0.834 56.575 57.345 0.108 0.000 1.237 29 W CB 4.153 33.671 29.460 0.097 0.000 1.391 29 W HN 0.277 8.687 8.180 0.384 0.000 0.468 30 I N 5.846 126.510 120.570 0.157 0.000 2.390 30 I HA 0.723 5.128 4.170 0.079 -0.187 0.283 30 I C -2.397 173.761 176.117 0.068 0.000 1.016 30 I CA -1.948 59.329 61.300 -0.038 0.000 1.151 30 I CB 2.366 40.044 38.000 -0.538 0.000 1.293 30 I HN 0.004 8.236 8.210 0.037 0.000 0.458 31 V N 8.973 128.970 119.914 0.139 0.000 2.435 31 V HA 0.277 4.590 4.120 0.013 -0.184 0.290 31 V C -1.733 174.168 176.094 -0.323 0.000 1.030 31 V CA -2.248 60.007 62.300 -0.075 0.000 0.881 31 V CB 1.177 32.875 31.823 -0.209 0.000 0.983 31 V HN -0.099 8.251 8.190 0.268 0.000 0.445 32 E N 6.158 126.137 120.200 -0.368 0.000 2.081 32 E HA 0.451 4.856 4.350 -0.191 -0.170 0.276 32 E C -0.728 175.684 176.600 -0.312 0.000 0.950 32 E CA -1.986 54.211 56.400 -0.338 0.000 0.776 32 E CB 1.677 31.032 29.700 -0.575 0.000 1.094 32 E HN -0.221 7.975 8.360 -0.274 0.000 0.402 33 F N 6.887 126.811 119.950 -0.043 0.000 2.404 33 F HA 0.225 4.806 4.527 -0.193 -0.170 0.359 33 F C -0.816 174.946 175.800 -0.063 0.000 1.134 33 F CA -0.569 57.370 58.000 -0.103 0.000 1.160 33 F CB -0.305 38.641 39.000 -0.090 0.000 1.186 33 F HN 0.284 8.718 8.300 0.223 0.000 0.526 34 F N 0.847 120.737 119.950 -0.100 0.000 2.611 34 F HA 0.399 4.832 4.527 -0.157 0.000 0.324 34 F C -2.643 172.984 175.800 -0.289 0.000 1.061 34 F CA -2.743 55.147 58.000 -0.182 0.000 0.954 34 F CB 2.776 41.654 39.000 -0.204 0.000 1.301 34 F HN -0.487 7.573 8.300 -0.399 0.000 0.482 35 A N -1.338 121.273 122.820 -0.350 0.000 2.340 35 A HA 0.417 4.266 4.320 -0.919 -0.080 0.331 35 A C 0.108 177.320 177.584 -0.620 0.000 1.140 35 A CA -1.873 49.592 52.037 -0.955 0.000 0.801 35 A CB 2.194 19.800 19.000 -2.323 0.000 1.234 35 A HN 0.292 8.366 8.150 -0.127 0.000 0.469 36 N N 3.023 121.313 118.700 -0.683 0.000 2.289 36 N HA -0.301 4.447 4.740 0.015 0.000 0.184 36 N C -0.100 175.328 175.510 -0.136 0.000 1.016 36 N CA 2.082 54.988 53.050 -0.239 0.000 0.872 36 N CB -0.191 38.209 38.487 -0.144 0.000 0.973 36 N HN 0.464 8.331 8.380 -0.856 0.000 0.433 37 W N -7.148 114.208 121.300 0.095 0.000 3.330 37 W HA 0.116 4.814 4.660 0.063 0.000 0.348 37 W C -0.601 175.956 176.519 0.063 0.000 1.205 37 W CA -2.107 55.279 57.345 0.067 0.000 1.841 37 W CB -0.676 28.812 29.460 0.048 0.000 1.084 37 W HN -0.596 6.654 8.180 -1.494 0.033 0.665 38 S N 2.942 118.743 115.700 0.168 0.000 2.411 38 S HA 0.078 4.763 4.470 0.358 0.000 0.304 38 S C 0.339 175.005 174.600 0.110 0.000 1.098 38 S CA -1.211 57.099 58.200 0.185 0.000 1.068 38 S CB 0.174 63.394 63.200 0.033 0.000 1.032 38 S HN -0.398 7.637 8.310 -0.111 0.209 0.511 39 N N 7.750 126.525 118.700 0.124 0.000 2.109 39 N HA -0.276 4.502 4.740 0.063 0.000 0.188 39 N C 1.530 177.057 175.510 0.028 0.000 1.034 39 N CA 2.385 55.478 53.050 0.070 0.000 0.846 39 N CB -0.043 38.489 38.487 0.074 0.000 1.010 39 N HN 0.079 8.563 8.380 0.172 0.000 0.425 40 D N 0.381 120.792 120.400 0.018 0.000 2.271 40 D HA -0.226 4.409 4.640 -0.008 0.000 0.207 40 D C 1.045 177.307 176.300 -0.064 0.000 0.983 40 D CA 3.022 57.006 54.000 -0.026 0.000 0.878 40 D CB -0.591 40.176 40.800 -0.054 0.000 0.920 40 D HN 0.255 8.651 8.370 0.044 0.000 0.479 41 C N -1.421 117.839 119.300 -0.066 0.000 2.450 41 C HA -0.407 3.970 4.460 -0.139 0.000 0.279 41 C C 1.208 176.170 174.990 -0.047 0.000 1.335 41 C CA 2.027 60.988 59.018 -0.095 0.000 1.749 41 C CB 0.265 27.936 27.740 -0.115 0.000 1.963 41 C HN -0.468 7.580 8.230 -0.031 0.163 0.501 42 Q N 0.083 119.863 119.800 -0.034 0.000 2.197 42 Q HA -0.326 3.983 4.340 -0.052 0.000 0.207 42 Q C 1.027 177.025 176.000 -0.003 0.000 0.984 42 Q CA 2.603 58.391 55.803 -0.025 0.000 0.869 42 Q CB -1.149 27.585 28.738 -0.007 0.000 0.906 42 Q HN 0.166 8.286 8.270 -0.022 0.137 0.426 43 S N -2.215 113.498 115.700 0.022 0.000 2.453 43 S HA -0.127 4.354 4.470 0.019 0.000 0.231 43 S C 1.017 175.668 174.600 0.085 0.000 1.005 43 S CA 2.146 60.372 58.200 0.043 0.000 0.949 43 S CB 0.235 63.465 63.200 0.050 0.000 0.774 43 S HN -0.492 7.807 8.310 0.015 0.020 0.510 44 F N 1.800 121.703 119.950 -0.079 0.000 2.619 44 F HA 0.010 4.530 4.527 -0.011 0.000 0.293 44 F C 0.164 175.936 175.800 -0.047 0.000 1.119 44 F CA 0.976 58.942 58.000 -0.057 0.000 1.445 44 F CB 0.773 39.710 39.000 -0.106 0.000 1.119 44 F HN -0.096 8.113 8.300 0.150 0.181 0.573 45 A N 1.382 124.200 122.820 -0.003 0.000 1.882 45 A HA -0.363 3.903 4.320 -0.090 0.000 0.220 45 A C -1.074 176.455 177.584 -0.091 0.000 1.253 45 A CA 5.122 57.116 52.037 -0.070 0.000 0.664 45 A CB -2.939 16.015 19.000 -0.077 0.000 0.838 45 A HN 0.324 8.371 8.150 0.017 0.113 0.460 46 P HA -0.127 4.235 4.420 -0.097 0.000 0.217 46 P C 1.362 178.546 177.300 -0.194 0.000 1.151 46 P CA 2.359 65.388 63.100 -0.119 0.000 0.828 46 P CB -0.445 31.202 31.700 -0.088 0.000 0.788 47 I N -0.849 119.534 120.570 -0.312 0.000 2.099 47 I HA -0.530 3.456 4.170 -0.305 0.000 0.239 47 I C 2.016 177.825 176.117 -0.513 0.000 1.066 47 I CA 4.291 65.297 61.300 -0.489 0.000 1.324 47 I CB -0.317 37.173 38.000 -0.851 0.000 1.037 47 I HN -0.710 7.257 8.210 -0.282 0.074 0.401 48 Y N -0.237 119.573 120.300 -0.817 0.000 2.097 48 Y HA -0.604 3.775 4.550 -0.285 0.000 0.282 48 Y C 1.370 177.153 175.900 -0.196 0.000 1.152 48 Y CA 3.682 61.562 58.100 -0.368 0.000 1.136 48 Y CB -0.415 38.003 38.460 -0.069 0.000 0.975 48 Y HN 0.258 7.948 8.280 -0.807 0.105 0.498 49 A N -1.043 121.678 122.820 -0.165 0.000 1.884 49 A HA -0.467 3.701 4.320 -0.253 0.000 0.219 49 A C 2.271 179.698 177.584 -0.261 0.000 1.197 49 A CA 3.106 55.016 52.037 -0.212 0.000 0.637 49 A CB -1.084 17.847 19.000 -0.116 0.000 0.827 49 A HN -0.519 7.588 8.150 -0.071 0.000 0.450 50 D N -1.098 119.175 120.400 -0.212 0.000 2.104 50 D HA -0.308 4.236 4.640 -0.160 0.000 0.194 50 D C 2.515 178.689 176.300 -0.211 0.000 0.994 50 D CA 3.871 57.762 54.000 -0.181 0.000 0.830 50 D CB -0.014 40.703 40.800 -0.139 0.000 0.959 50 D HN -0.436 7.815 8.370 -0.198 0.000 0.452 51 L N -1.274 119.816 121.223 -0.221 0.000 1.955 51 L HA -0.412 3.934 4.340 0.010 0.000 0.213 51 L C 2.198 178.814 176.870 -0.425 0.000 1.072 51 L CA 3.326 58.079 54.840 -0.145 0.000 0.755 51 L CB 0.118 42.156 42.059 -0.036 0.000 0.888 51 L HN -0.287 7.736 8.230 -0.233 0.067 0.432 52 S N -0.707 114.442 115.700 -0.918 0.000 2.389 52 S HA -0.486 1.966 4.470 -3.362 0.000 0.229 52 S C 2.093 176.173 174.600 -0.866 0.000 1.048 52 S CA 2.984 60.229 58.200 -1.591 0.000 1.117 52 S CB -0.178 62.325 63.200 -1.163 0.000 1.020 52 S HN 0.038 7.860 8.310 -0.814 0.000 0.430 53 L N -0.525 120.393 121.223 -0.509 0.000 2.064 53 L HA -0.389 3.831 4.340 -0.200 0.000 0.216 53 L C 2.576 179.293 176.870 -0.256 0.000 1.077 53 L CA 3.065 57.741 54.840 -0.274 0.000 0.766 53 L CB -0.737 41.222 42.059 -0.167 0.000 0.890 53 L HN -0.421 7.520 8.230 -0.482 0.000 0.435 54 K N -0.507 119.719 120.400 -0.291 0.000 1.985 54 K HA -0.268 3.893 4.320 -0.266 0.000 0.210 54 K C 1.402 177.767 176.600 -0.390 0.000 1.047 54 K CA 2.574 58.667 56.287 -0.323 0.000 0.932 54 K CB 0.124 32.412 32.500 -0.353 0.000 0.716 54 K HN -0.355 7.605 8.250 -0.302 0.108 0.439 55 Y N -5.551 114.546 120.300 -0.338 0.000 2.465 55 Y HA -0.014 4.467 4.550 -0.114 0.000 0.311 55 Y C -0.134 175.605 175.900 -0.269 0.000 1.204 55 Y CA -0.062 57.902 58.100 -0.227 0.000 1.272 55 Y CB -0.676 37.750 38.460 -0.055 0.000 1.083 55 Y HN -0.351 7.833 8.280 -0.160 0.000 0.508 56 N N 0.476 119.040 118.700 -0.227 0.000 3.124 56 N HA 0.072 4.708 4.740 -0.173 0.000 0.284 56 N C -0.782 174.704 175.510 -0.039 0.000 1.209 56 N CA -0.121 52.829 53.050 -0.166 0.000 1.149 56 N CB -1.458 36.918 38.487 -0.185 0.000 1.434 56 N HN -0.319 7.666 8.380 -0.270 0.233 0.529 57 C N -0.206 119.081 119.300 -0.021 0.000 3.335 57 C HA 0.205 4.672 4.460 0.010 0.000 0.356 57 C C -1.303 173.688 174.990 0.001 0.000 1.570 57 C CA -1.569 57.446 59.018 -0.005 0.000 1.271 57 C CB 3.614 31.339 27.740 -0.024 0.000 1.873 57 C HN -0.211 7.968 8.230 -0.016 0.041 0.439 58 T N 4.422 118.980 114.554 0.005 0.000 2.751 58 T HA -0.175 4.182 4.350 0.012 0.000 0.279 58 T C 0.154 174.855 174.700 0.003 0.000 0.941 58 T CA 2.405 64.510 62.100 0.008 0.000 1.192 58 T CB -0.451 68.425 68.868 0.013 0.000 0.883 58 T HN 0.158 8.400 8.240 0.004 0.000 0.534 59 G N 4.999 113.791 108.800 -0.013 0.000 3.532 59 G HA2 -0.169 3.787 3.960 -0.008 0.000 0.196 59 G HA3 -0.169 3.794 3.960 0.004 0.000 0.196 59 G C -1.964 172.895 174.900 -0.067 0.000 2.074 59 G CA -0.195 44.895 45.100 -0.016 0.000 1.323 59 G HN -0.092 8.183 8.290 -0.024 0.000 0.439 60 L N 4.237 125.431 121.223 -0.048 0.000 2.307 60 L HA 0.297 4.520 4.340 -0.196 0.000 0.284 60 L C -2.201 174.577 176.870 -0.153 0.000 1.023 60 L CA -0.807 53.978 54.840 -0.091 0.000 0.810 60 L CB 2.177 44.282 42.059 0.077 0.000 1.231 60 L HN -0.046 8.185 8.230 0.002 0.000 0.423 61 N N 4.141 122.549 118.700 -0.488 0.000 2.362 61 N HA 0.320 4.921 4.740 -0.231 0.000 0.299 61 N C -1.536 173.830 175.510 -0.241 0.000 1.170 61 N CA -1.078 51.601 53.050 -0.619 0.000 0.825 61 N CB 2.767 40.181 38.487 -1.789 0.000 1.299 61 N HN -0.395 7.573 8.380 -0.686 0.000 0.502 62 F N -1.214 118.586 119.950 -0.251 0.000 2.546 62 F HA 0.472 5.180 4.527 0.093 -0.125 0.320 62 F C 0.056 175.992 175.800 0.227 0.000 1.076 62 F CA -1.562 56.438 58.000 -0.000 0.000 0.928 62 F CB 4.135 43.011 39.000 -0.207 0.000 1.189 62 F HN 0.258 8.629 8.300 0.119 0.000 0.465 63 G N -0.196 108.854 108.800 0.418 0.000 2.725 63 G HA2 0.627 4.746 3.960 -0.029 0.000 0.288 63 G HA3 0.627 4.801 3.960 0.393 0.022 0.288 63 G C -2.672 172.247 174.900 0.032 0.000 1.399 63 G CA -0.705 44.517 45.100 0.203 0.000 0.859 63 G HN 0.526 9.032 8.290 0.359 0.000 0.479 64 K N -0.635 119.641 120.400 -0.207 0.000 2.550 64 K HA 0.332 4.660 4.320 -0.193 -0.124 0.252 64 K C -2.408 174.068 176.600 -0.206 0.000 0.943 64 K CA -0.075 56.090 56.287 -0.204 0.000 0.806 64 K CB 4.816 37.214 32.500 -0.170 0.000 1.289 64 K HN -0.262 7.777 8.250 -0.350 0.000 0.435 65 V N 5.192 124.904 119.914 -0.337 0.000 2.398 65 V HA 0.356 4.250 4.120 -0.378 0.000 0.282 65 V C -2.454 173.247 176.094 -0.654 0.000 1.014 65 V CA -2.570 59.459 62.300 -0.451 0.000 0.838 65 V CB 2.167 33.733 31.823 -0.428 0.000 1.018 65 V HN -0.225 7.716 8.190 -0.414 0.000 0.432 66 D N 7.380 127.267 120.400 -0.855 0.000 2.383 66 D HA -0.092 3.757 4.640 -1.685 -0.219 0.275 66 D C 1.394 177.340 176.300 -0.590 0.000 1.344 66 D CA 0.401 53.760 54.000 -1.070 0.000 0.984 66 D CB -0.832 39.478 40.800 -0.817 0.000 1.104 66 D HN 0.230 8.204 8.370 -0.661 0.000 0.524 67 V N -0.802 118.859 119.914 -0.421 0.000 2.649 67 V HA 0.028 4.149 4.120 0.001 0.000 0.248 67 V C 0.950 177.010 176.094 -0.056 0.000 1.054 67 V CA 0.858 63.095 62.300 -0.106 0.000 1.073 67 V CB -0.861 30.968 31.823 0.009 0.000 0.699 67 V HN 0.102 7.974 8.190 -0.530 0.000 0.463 68 G N -2.124 106.497 108.800 -0.298 0.000 2.581 68 G HA2 -0.349 3.663 3.960 0.087 0.000 0.223 68 G HA3 -0.349 2.994 3.960 -1.029 0.000 0.223 68 G C 0.445 175.396 174.900 0.085 0.000 1.094 68 G CA 2.108 47.020 45.100 -0.315 0.000 0.736 68 G HN -0.515 7.476 8.290 -0.498 0.000 0.588 69 R N -1.135 119.404 120.500 0.064 0.000 2.276 69 R HA 0.082 4.522 4.340 0.166 0.000 0.195 69 R C 0.747 177.154 176.300 0.179 0.000 0.908 69 R CA 0.458 56.652 56.100 0.157 0.000 1.083 69 R CB 1.654 32.043 30.300 0.148 0.000 1.182 69 R HN -0.818 7.386 8.270 -0.006 0.062 0.608 70 Y N 0.608 120.889 120.300 -0.032 0.000 2.623 70 Y HA 0.158 4.709 4.550 0.003 0.000 0.341 70 Y C -0.615 175.301 175.900 0.028 0.000 1.292 70 Y CA -1.670 56.426 58.100 -0.006 0.000 1.840 70 Y CB -2.618 35.827 38.460 -0.026 0.000 1.865 70 Y HN -0.513 7.963 8.280 0.442 0.069 0.440 71 T N 1.250 115.880 114.554 0.127 0.000 2.946 71 T HA -0.341 4.089 4.350 0.133 0.000 0.271 71 T C 0.578 175.339 174.700 0.102 0.000 1.104 71 T CA 2.387 64.554 62.100 0.111 0.000 1.114 71 T CB 0.208 69.125 68.868 0.080 0.000 0.867 71 T HN -0.415 7.823 8.240 0.080 0.049 0.513 72 D N -1.056 119.401 120.400 0.095 0.000 2.183 72 D HA -0.186 4.499 4.640 0.074 0.000 0.203 72 D C 1.045 177.436 176.300 0.152 0.000 0.969 72 D CA 3.602 57.659 54.000 0.095 0.000 0.842 72 D CB -0.346 40.491 40.800 0.062 0.000 0.957 72 D HN 0.044 8.403 8.370 0.077 0.057 0.484 73 V N -1.085 118.948 119.914 0.199 0.000 2.283 73 V HA -0.336 3.967 4.120 0.306 0.000 0.239 73 V C 1.567 177.802 176.094 0.235 0.000 1.035 73 V CA 4.113 66.555 62.300 0.237 0.000 1.018 73 V CB 0.411 32.334 31.823 0.167 0.000 0.658 73 V HN -0.358 7.823 8.190 0.214 0.138 0.459 74 S N 0.228 116.015 115.700 0.145 0.000 2.378 74 S HA -0.446 4.037 4.470 0.022 0.000 0.229 74 S C 2.420 177.087 174.600 0.112 0.000 1.052 74 S CA 3.927 62.183 58.200 0.094 0.000 1.084 74 S CB -0.993 62.265 63.200 0.097 0.000 0.950 74 S HN -0.364 8.035 8.310 0.148 0.000 0.440 75 T N 4.040 118.660 114.554 0.111 0.000 2.759 75 T HA -0.379 4.009 4.350 0.063 0.000 0.269 75 T C 2.221 176.968 174.700 0.079 0.000 1.042 75 T CA 4.587 66.736 62.100 0.081 0.000 1.140 75 T CB -0.287 68.622 68.868 0.068 0.000 0.864 75 T HN -0.519 7.793 8.240 0.116 -0.002 0.455 76 R N 1.217 121.796 120.500 0.133 0.000 2.153 76 R HA -0.124 4.226 4.340 0.018 0.000 0.218 76 R C 1.394 177.692 176.300 -0.003 0.000 1.072 76 R CA 2.515 58.664 56.100 0.082 0.000 0.990 76 R CB 0.304 30.688 30.300 0.139 0.000 0.889 76 R HN -0.086 8.161 8.270 0.182 0.132 0.452 77 Y N -2.788 117.480 120.300 -0.052 0.000 2.625 77 Y HA 0.020 4.529 4.550 -0.068 0.000 0.285 77 Y C -1.968 173.850 175.900 -0.138 0.000 1.168 77 Y CA -1.143 56.883 58.100 -0.123 0.000 1.250 77 Y CB -0.958 37.319 38.460 -0.306 0.000 1.130 77 Y HN -0.095 8.250 8.280 0.343 0.142 0.526 78 K N -3.233 117.183 120.400 0.027 0.000 3.213 78 K HA -0.376 3.953 4.320 0.015 0.000 0.266 78 K C -1.465 175.134 176.600 -0.003 0.000 0.911 78 K CA 1.152 57.443 56.287 0.005 0.000 0.684 78 K CB -3.119 29.372 32.500 -0.014 0.000 1.402 78 K HN -0.501 7.679 8.250 0.033 0.090 0.465 79 V N -0.837 119.076 119.914 -0.001 0.000 2.275 79 V HA 0.043 4.154 4.120 -0.014 0.000 0.272 79 V C -0.667 175.454 176.094 0.045 0.000 1.028 79 V CA -1.259 61.032 62.300 -0.015 0.000 0.810 79 V CB -0.063 31.691 31.823 -0.115 0.000 1.043 79 V HN -0.071 8.012 8.190 0.023 0.120 0.453 80 S N 7.347 123.081 115.700 0.057 0.000 2.563 80 S HA -0.078 4.434 4.470 0.071 0.000 0.294 80 S C -0.264 174.416 174.600 0.134 0.000 1.279 80 S CA 1.663 59.910 58.200 0.078 0.000 1.069 80 S CB 0.706 63.943 63.200 0.062 0.000 0.828 80 S HN -0.041 8.590 8.310 0.044 -0.295 0.497 81 T N -0.160 114.492 114.554 0.164 0.000 3.256 81 T HA 0.252 4.864 4.350 0.436 0.000 0.249 81 T C -1.155 173.627 174.700 0.137 0.000 0.975 81 T CA -1.151 61.141 62.100 0.318 0.000 1.011 81 T CB 0.585 69.697 68.868 0.407 0.000 1.127 81 T HN -0.331 7.982 8.240 0.121 0.000 0.543 82 S N 2.226 117.958 115.700 0.053 0.000 2.549 82 S HA 0.338 4.684 4.470 -0.206 0.000 0.297 82 S C -0.926 173.614 174.600 -0.101 0.000 1.115 82 S CA -3.065 55.081 58.200 -0.090 0.000 1.059 82 S CB 1.442 64.618 63.200 -0.039 0.000 1.046 82 S HN -0.580 7.726 8.310 0.105 0.068 0.506 83 P HA 0.118 4.491 4.420 -0.078 0.000 0.239 83 P C -1.086 176.195 177.300 -0.032 0.000 1.184 83 P CA 1.293 64.312 63.100 -0.134 0.000 0.760 83 P CB 0.423 32.002 31.700 -0.202 0.000 0.884 84 L N -4.471 116.738 121.223 -0.025 0.000 2.349 84 L HA 0.150 4.494 4.340 0.007 0.000 0.200 84 L C 1.035 177.924 176.870 0.031 0.000 1.064 84 L CA 0.366 55.207 54.840 0.003 0.000 0.821 84 L CB -0.062 41.992 42.059 -0.008 0.000 1.027 84 L HN -0.600 7.515 8.230 -0.044 0.089 0.476 85 T N 0.277 114.854 114.554 0.038 0.000 2.649 85 T HA -0.104 4.278 4.350 0.053 0.000 0.337 85 T C 0.048 174.801 174.700 0.088 0.000 1.070 85 T CA 1.352 63.488 62.100 0.060 0.000 1.052 85 T CB 0.718 69.625 68.868 0.065 0.000 0.994 85 T HN -0.507 7.746 8.240 0.022 0.000 0.544 86 K N 1.104 121.567 120.400 0.104 0.000 2.896 86 K HA 0.216 4.617 4.320 0.135 0.000 0.210 86 K C -0.748 175.957 176.600 0.174 0.000 1.116 86 K CA -0.132 56.240 56.287 0.141 0.000 1.050 86 K CB 0.172 32.762 32.500 0.151 0.000 0.812 86 K HN 0.201 8.508 8.250 0.094 0.000 0.462 87 Q N -1.392 118.497 119.800 0.149 0.000 2.201 87 Q HA 0.000 4.446 4.340 0.176 0.000 0.217 87 Q C -1.396 174.693 176.000 0.149 0.000 0.860 87 Q CA -0.043 55.850 55.803 0.150 0.000 0.984 87 Q CB 0.318 29.121 28.738 0.107 0.000 1.095 87 Q HN 0.151 8.436 8.270 0.135 0.066 0.477 88 L N -1.675 119.625 121.223 0.129 0.000 2.562 88 L HA 0.428 4.800 4.340 0.054 0.000 0.266 88 L C -2.295 174.515 176.870 -0.101 0.000 0.949 88 L CA -2.742 52.134 54.840 0.060 0.000 0.879 88 L CB 2.840 44.982 42.059 0.139 0.000 1.278 88 L HN -0.600 7.618 8.230 0.136 0.093 0.404 89 P HA 0.237 4.737 4.420 -0.053 -0.112 0.275 89 P C -1.237 176.048 177.300 -0.024 0.000 1.270 89 P CA -0.810 62.153 63.100 -0.228 0.000 0.791 89 P CB 1.170 32.585 31.700 -0.475 0.000 1.089 90 T N -1.848 112.782 114.554 0.126 0.000 2.956 90 T HA 0.261 4.981 4.350 0.416 -0.121 0.312 90 T C -1.704 173.195 174.700 0.332 0.000 1.151 90 T CA -0.166 62.116 62.100 0.302 0.000 1.024 90 T CB 3.377 72.402 68.868 0.262 0.000 1.140 90 T HN -0.255 8.038 8.240 0.088 0.000 0.473 91 L N 4.683 126.124 121.223 0.363 0.000 2.386 91 L HA 0.573 5.182 4.340 0.208 -0.144 0.271 91 L C -2.109 174.968 176.870 0.345 0.000 0.993 91 L CA -1.134 53.881 54.840 0.293 0.000 0.819 91 L CB 4.139 46.324 42.059 0.210 0.000 1.294 91 L HN 0.193 8.661 8.230 0.397 0.000 0.414 92 I N 0.175 120.899 120.570 0.256 0.000 2.569 92 I HA 0.411 4.766 4.170 0.086 -0.133 0.290 92 I C -2.195 173.818 176.117 -0.173 0.000 1.088 92 I CA -1.198 60.136 61.300 0.057 0.000 1.047 92 I CB 3.979 42.002 38.000 0.039 0.000 1.237 92 I HN -0.211 8.121 8.210 0.204 0.000 0.421 93 L N 6.333 127.450 121.223 -0.176 0.000 2.272 93 L HA 0.419 4.725 4.340 -0.057 0.000 0.289 93 L C -2.368 174.297 176.870 -0.343 0.000 1.032 93 L CA -1.075 53.690 54.840 -0.125 0.000 0.810 93 L CB 2.769 44.907 42.059 0.132 0.000 1.205 93 L HN 0.662 8.828 8.230 -0.106 0.000 0.422 94 F N 5.952 125.992 119.950 0.150 0.000 2.402 94 F HA 0.472 5.254 4.527 0.114 -0.187 0.355 94 F C -0.833 175.037 175.800 0.117 0.000 1.123 94 F CA -1.633 56.449 58.000 0.136 0.000 1.021 94 F CB 1.943 41.040 39.000 0.161 0.000 1.160 94 F HN 0.241 8.662 8.300 0.202 0.000 0.451 95 Q N 3.673 123.613 119.800 0.233 0.000 2.363 95 Q HA 0.270 4.710 4.340 0.166 0.000 0.265 95 Q C -0.228 175.855 176.000 0.138 0.000 1.032 95 Q CA -0.791 55.106 55.803 0.157 0.000 0.746 95 Q CB 2.282 31.076 28.738 0.092 0.000 1.237 95 Q HN 0.432 8.829 8.270 0.211 0.000 0.475 96 G N 4.469 113.350 108.800 0.136 0.000 2.176 96 G HA2 -0.345 3.769 3.960 0.096 0.000 0.252 96 G HA3 -0.345 3.664 3.960 0.081 0.000 0.252 96 G C -0.433 174.524 174.900 0.095 0.000 1.024 96 G CA 0.455 45.616 45.100 0.101 0.000 0.755 96 G HN 0.413 8.796 8.290 0.156 0.000 0.507 97 G N -2.461 106.413 108.800 0.123 0.000 2.160 97 G HA2 -0.391 3.601 3.960 0.054 0.000 0.244 97 G HA3 -0.391 3.594 3.960 0.040 0.000 0.244 97 G C -1.185 173.786 174.900 0.118 0.000 1.022 97 G CA 0.223 45.373 45.100 0.083 0.000 0.741 97 G HN -0.086 8.281 8.290 0.170 0.024 0.508 98 K N -1.178 119.337 120.400 0.192 0.000 2.482 98 K HA 0.170 4.583 4.320 0.155 0.000 0.251 98 K C -1.455 175.283 176.600 0.230 0.000 0.936 98 K CA -1.626 54.765 56.287 0.173 0.000 0.791 98 K CB 2.610 35.164 32.500 0.091 0.000 1.213 98 K HN -0.522 7.766 8.250 0.220 0.094 0.428 99 E N 6.365 126.690 120.200 0.210 0.000 1.909 99 E HA -0.182 4.231 4.350 -0.094 -0.120 0.253 99 E C 0.095 176.669 176.600 -0.042 0.000 1.268 99 E CA 0.516 56.941 56.400 0.043 0.000 0.999 99 E CB -0.503 29.221 29.700 0.039 0.000 1.072 99 E HN 0.667 9.143 8.360 0.192 0.000 0.428 100 A N 8.948 131.733 122.820 -0.058 0.000 1.865 100 A HA -0.199 4.102 4.320 -0.031 0.000 0.217 100 A C -0.110 177.408 177.584 -0.109 0.000 1.191 100 A CA 2.194 54.196 52.037 -0.057 0.000 0.623 100 A CB 0.649 19.629 19.000 -0.032 0.000 0.826 100 A HN 0.511 8.628 8.150 -0.055 0.000 0.444 101 M N -9.667 109.839 119.600 -0.156 0.000 2.895 101 M HA 0.299 4.670 4.480 -0.180 0.000 0.271 101 M C -3.058 173.118 176.300 -0.206 0.000 1.174 101 M CA -0.321 54.856 55.300 -0.206 0.000 0.816 101 M CB 2.794 35.221 32.600 -0.288 0.000 1.647 101 M HN -0.774 7.414 8.290 -0.170 0.000 0.506 102 R N -1.980 118.384 120.500 -0.227 0.000 2.710 102 R HA 0.876 5.333 4.340 -0.027 -0.134 0.270 102 R C -1.513 174.653 176.300 -0.223 0.000 1.021 102 R CA -0.987 55.031 56.100 -0.135 0.000 0.889 102 R CB 4.070 34.329 30.300 -0.068 0.000 1.243 102 R HN 0.211 8.326 8.270 -0.259 0.000 0.464 103 R N -2.264 118.171 120.500 -0.109 0.000 2.626 103 R HA 0.588 4.847 4.340 -0.286 -0.091 0.274 103 R C -2.878 173.484 176.300 0.103 0.000 1.031 103 R CA -3.178 52.788 56.100 -0.223 0.000 0.898 103 R CB 1.808 31.661 30.300 -0.745 0.000 1.222 103 R HN 0.475 8.792 8.270 0.078 0.000 0.455 104 P HA 0.022 4.317 4.420 -0.209 0.000 0.272 104 P C -1.174 176.079 177.300 -0.077 0.000 1.230 104 P CA -0.715 62.382 63.100 -0.004 0.000 0.788 104 P CB 0.789 32.590 31.700 0.168 0.000 0.949 105 Q N -0.623 119.083 119.800 -0.158 0.000 2.373 105 Q HA -0.065 4.192 4.340 -0.138 0.000 0.255 105 Q C -0.418 175.545 176.000 -0.061 0.000 0.980 105 Q CA 0.274 55.997 55.803 -0.134 0.000 0.882 105 Q CB 0.860 29.493 28.738 -0.174 0.000 1.249 105 Q HN 0.198 8.337 8.270 -0.218 0.000 0.438 106 I N 2.164 122.703 120.570 -0.052 0.000 2.342 106 I HA 0.144 4.459 4.170 -0.010 -0.151 0.291 106 I C 0.242 176.341 176.117 -0.030 0.000 1.010 106 I CA -2.209 59.075 61.300 -0.027 0.000 1.308 106 I CB -0.391 37.596 38.000 -0.022 0.000 1.400 106 I HN 0.066 8.236 8.210 -0.067 0.000 0.488 107 D N 7.589 127.978 120.400 -0.017 0.000 2.371 107 D HA -0.019 4.606 4.640 -0.025 0.000 0.242 107 D C 0.686 176.976 176.300 -0.017 0.000 1.218 107 D CA 0.218 54.208 54.000 -0.017 0.000 0.945 107 D CB 2.444 43.240 40.800 -0.008 0.000 1.137 107 D HN 0.217 8.472 8.370 -0.007 0.111 0.464 108 K N 0.587 120.976 120.400 -0.017 0.000 2.015 108 K HA -0.353 3.955 4.320 -0.019 0.000 0.216 108 K C 1.659 178.253 176.600 -0.011 0.000 1.052 108 K CA 2.423 58.700 56.287 -0.016 0.000 0.937 108 K CB 0.045 32.536 32.500 -0.015 0.000 0.719 108 K HN 0.187 8.427 8.250 -0.018 0.000 0.446 109 K N -3.263 117.132 120.400 -0.007 0.000 2.044 109 K HA -0.213 4.104 4.320 -0.005 0.000 0.210 109 K C 0.390 176.988 176.600 -0.003 0.000 1.049 109 K CA 1.353 57.637 56.287 -0.004 0.000 0.927 109 K CB 0.539 33.038 32.500 -0.001 0.000 0.713 109 K HN -0.368 8.113 8.250 -0.007 -0.235 0.443 110 G N -3.897 104.902 108.800 -0.002 0.000 2.414 110 G HA2 -0.155 3.862 3.960 -0.003 0.000 0.191 110 G HA3 -0.155 3.806 3.960 0.000 0.000 0.191 110 G C -1.214 173.691 174.900 0.007 0.000 1.082 110 G CA -0.667 44.433 45.100 0.000 0.000 0.785 110 G HN -0.109 8.109 8.290 -0.003 0.070 0.484 111 R N -1.352 119.154 120.500 0.009 0.000 2.621 111 R HA 0.378 4.733 4.340 0.024 0.000 0.292 111 R C -1.205 175.111 176.300 0.025 0.000 0.969 111 R CA -1.802 54.310 56.100 0.020 0.000 0.887 111 R CB 2.586 32.898 30.300 0.020 0.000 1.180 111 R HN -0.609 7.663 8.270 0.004 0.000 0.450 112 A N 4.356 127.202 122.820 0.043 0.000 2.451 112 A HA 0.063 4.556 4.320 0.041 -0.148 0.266 112 A C -0.100 177.523 177.584 0.066 0.000 1.119 112 A CA 0.008 52.080 52.037 0.059 0.000 0.786 112 A CB 0.111 19.168 19.000 0.095 0.000 1.061 112 A HN 0.373 8.552 8.150 0.048 0.000 0.503 113 V N 4.194 124.139 119.914 0.051 0.000 2.585 113 V HA -0.152 3.997 4.120 0.049 0.000 0.296 113 V C 0.666 176.827 176.094 0.111 0.000 1.035 113 V CA 0.933 63.268 62.300 0.057 0.000 1.084 113 V CB 0.826 32.662 31.823 0.022 0.000 0.953 113 V HN 0.409 8.615 8.190 0.028 0.000 0.483 114 S N 6.007 121.770 115.700 0.104 0.000 2.671 114 S HA -0.177 4.376 4.470 0.139 0.000 0.331 114 S C -0.837 173.861 174.600 0.164 0.000 1.182 114 S CA 0.660 58.934 58.200 0.122 0.000 1.276 114 S CB -0.451 62.798 63.200 0.082 0.000 1.360 114 S HN 0.170 8.526 8.310 0.078 0.000 0.563 115 W N 7.247 128.516 121.300 -0.052 0.000 2.606 115 W HA 0.181 4.784 4.660 -0.095 0.000 0.332 115 W C -1.517 174.903 176.519 -0.165 0.000 1.052 115 W CA -0.759 56.504 57.345 -0.135 0.000 1.223 115 W CB 1.873 31.195 29.460 -0.231 0.000 1.383 115 W HN -0.461 7.870 8.180 0.252 0.000 0.524 116 T N 5.392 119.431 114.554 -0.858 0.000 2.919 116 T HA -0.034 4.080 4.350 -0.393 0.000 0.302 116 T C -1.052 172.789 174.700 -1.431 0.000 1.031 116 T CA 0.410 62.035 62.100 -0.793 0.000 1.127 116 T CB 0.784 69.381 68.868 -0.452 0.000 0.952 116 T HN -0.135 7.718 8.240 -0.646 0.000 0.540 117 F N 4.681 124.225 119.950 -0.678 0.000 2.293 117 F HA 0.103 4.053 4.527 -0.962 0.000 0.370 117 F C -1.242 174.441 175.800 -0.196 0.000 1.090 117 F CA -0.903 56.754 58.000 -0.571 0.000 1.133 117 F CB 0.778 39.566 39.000 -0.353 0.000 1.360 117 F HN -0.024 8.167 8.300 -0.182 0.000 0.489 118 S N 3.303 118.995 115.700 -0.013 0.000 2.607 118 S HA 0.269 4.881 4.470 0.237 0.000 0.273 118 S C -0.688 174.057 174.600 0.241 0.000 1.148 118 S CA -1.305 56.984 58.200 0.148 0.000 0.833 118 S CB 2.870 66.092 63.200 0.037 0.000 1.130 118 S HN -0.422 7.737 8.310 -0.251 0.000 0.470 119 E N 1.860 122.182 120.200 0.203 0.000 2.072 119 E HA -0.282 4.229 4.350 0.268 0.000 0.191 119 E C 1.654 178.369 176.600 0.191 0.000 0.985 119 E CA 3.758 60.275 56.400 0.196 0.000 0.801 119 E CB -0.233 29.529 29.700 0.103 0.000 0.750 119 E HN 0.555 9.004 8.360 0.149 0.000 0.452 120 E N -3.276 117.010 120.200 0.143 0.000 2.110 120 E HA -0.292 4.138 4.350 0.133 0.000 0.193 120 E C 2.295 178.999 176.600 0.174 0.000 0.988 120 E CA 2.886 59.367 56.400 0.134 0.000 0.804 120 E CB -0.769 28.986 29.700 0.092 0.000 0.745 120 E HN 0.535 8.965 8.360 0.116 0.000 0.458 121 N N 0.094 118.911 118.700 0.194 0.000 2.207 121 N HA -0.139 4.758 4.740 0.262 0.000 0.182 121 N C 2.182 177.974 175.510 0.470 0.000 1.020 121 N CA 2.310 55.540 53.050 0.299 0.000 0.858 121 N CB -0.485 38.133 38.487 0.219 0.000 0.991 121 N HN -0.774 7.686 8.380 0.151 0.010 0.427 122 V N 1.517 121.725 119.914 0.491 0.000 2.244 122 V HA -0.470 4.188 4.120 0.897 0.000 0.244 122 V C 1.589 177.969 176.094 0.478 0.000 1.042 122 V CA 4.175 66.851 62.300 0.626 0.000 1.006 122 V CB -0.440 31.704 31.823 0.535 0.000 0.641 122 V HN 0.067 8.484 8.190 0.378 0.000 0.446 123 I N -1.667 119.088 120.570 0.308 0.000 2.194 123 I HA -0.596 3.678 4.170 0.173 0.000 0.246 123 I C 2.114 178.359 176.117 0.213 0.000 1.093 123 I CA 4.084 65.520 61.300 0.228 0.000 1.355 123 I CB -0.540 37.592 38.000 0.219 0.000 1.046 123 I HN 0.169 8.554 8.210 0.292 0.000 0.413 124 R N -0.826 119.795 120.500 0.201 0.000 2.064 124 R HA -0.304 4.107 4.340 0.119 0.000 0.228 124 R C 1.797 178.157 176.300 0.101 0.000 1.144 124 R CA 3.167 59.350 56.100 0.140 0.000 0.932 124 R CB -0.173 30.203 30.300 0.127 0.000 0.833 124 R HN -0.700 7.696 8.270 0.222 0.007 0.429 125 E N -2.015 118.245 120.200 0.100 0.000 2.048 125 E HA -0.286 3.985 4.350 -0.131 0.000 0.202 125 E C 2.117 178.609 176.600 -0.179 0.000 1.021 125 E CA 2.601 58.941 56.400 -0.101 0.000 0.825 125 E CB 0.024 29.582 29.700 -0.238 0.000 0.756 125 E HN -0.148 8.220 8.360 0.188 0.105 0.454 126 F N -5.255 114.675 119.950 -0.033 0.000 2.502 126 F HA -0.123 4.353 4.527 -0.084 0.000 0.298 126 F C -0.545 175.233 175.800 -0.037 0.000 1.111 126 F CA 1.454 59.422 58.000 -0.054 0.000 1.445 126 F CB 0.423 39.391 39.000 -0.053 0.000 1.081 126 F HN -0.155 8.359 8.300 0.356 0.000 0.558 127 N N -3.689 115.102 118.700 0.153 0.000 2.754 127 N HA -0.405 4.493 4.740 0.109 -0.093 0.248 127 N C 0.393 175.971 175.510 0.113 0.000 1.093 127 N CA 0.711 53.825 53.050 0.107 0.000 0.699 127 N CB -2.314 36.209 38.487 0.060 0.000 1.016 127 N HN -0.204 8.034 8.380 0.171 0.245 0.552 128 L N -2.469 118.812 121.223 0.095 0.000 1.978 128 L HA -0.531 3.778 4.340 -0.051 0.000 0.218 128 L C 1.395 178.416 176.870 0.251 0.000 1.075 128 L CA 4.356 59.185 54.840 -0.019 0.000 0.767 128 L CB -0.844 40.924 42.059 -0.486 0.000 0.890 128 L HN -0.169 8.123 8.230 0.126 0.014 0.434 129 N N -3.548 115.359 118.700 0.344 0.000 2.182 129 N HA -0.380 4.597 4.740 0.395 0.000 0.192 129 N C 2.131 177.755 175.510 0.191 0.000 1.007 129 N CA 2.703 55.938 53.050 0.307 0.000 0.873 129 N CB -0.832 37.773 38.487 0.197 0.000 0.998 129 N HN 0.032 8.588 8.380 0.293 0.000 0.436 130 E N -0.855 119.432 120.200 0.146 0.000 2.060 130 E HA -0.113 4.288 4.350 0.085 0.000 0.189 130 E C 2.557 179.215 176.600 0.097 0.000 0.974 130 E CA 1.294 57.753 56.400 0.098 0.000 0.808 130 E CB -0.003 29.741 29.700 0.072 0.000 0.768 130 E HN -0.427 7.870 8.360 0.146 0.150 0.453 131 L N -0.154 121.131 121.223 0.104 0.000 1.933 131 L HA -0.336 4.044 4.340 0.066 0.000 0.220 131 L C 2.465 179.399 176.870 0.105 0.000 1.078 131 L CA 3.354 58.247 54.840 0.087 0.000 0.773 131 L CB -0.331 41.768 42.059 0.068 0.000 0.890 131 L HN 0.378 8.606 8.230 0.109 0.067 0.434 132 S N -1.706 114.097 115.700 0.171 0.000 2.930 132 S HA -0.075 4.461 4.470 0.110 0.000 0.257 132 S C -0.069 174.605 174.600 0.124 0.000 1.208 132 S CA -0.542 57.759 58.200 0.169 0.000 1.233 132 S CB -1.702 61.672 63.200 0.290 0.000 0.900 132 S HN -0.655 7.788 8.310 0.222 0.000 0.472 133 G N 0.739 109.596 108.800 0.094 0.000 2.992 133 G HA2 -0.342 3.652 3.960 0.056 0.000 0.340 133 G HA3 -0.342 3.642 3.960 0.040 0.000 0.340 133 G C -2.904 172.030 174.900 0.057 0.000 1.539 133 G CA -0.695 44.441 45.100 0.061 0.000 0.997 133 G HN -0.696 7.535 8.290 0.093 0.115 0.561 134 P HA 0.173 4.697 4.420 0.035 -0.083 0.272 134 P C 0.127 177.410 177.300 -0.028 0.000 1.230 134 P CA -0.576 62.534 63.100 0.015 0.000 0.788 134 P CB 0.638 32.346 31.700 0.013 0.000 0.949 135 S N 0.406 116.074 115.700 -0.054 0.000 2.348 135 S HA -0.234 4.148 4.470 -0.147 0.000 0.221 135 S C 0.091 174.651 174.600 -0.068 0.000 1.033 135 S CA 2.004 60.144 58.200 -0.099 0.000 1.010 135 S CB 0.039 63.174 63.200 -0.108 0.000 0.891 135 S HN 0.168 8.460 8.310 -0.032 0.000 0.442 136 S N 1.326 117.001 115.700 -0.043 0.000 2.810 136 S HA -0.116 4.333 4.470 -0.035 0.000 0.329 136 S C 0.599 175.180 174.600 -0.032 0.000 1.231 136 S CA -0.358 57.822 58.200 -0.032 0.000 1.042 136 S CB 0.698 63.887 63.200 -0.019 0.000 0.756 136 S HN -0.556 7.733 8.310 -0.034 0.000 0.504 137 G N 0.000 108.780 108.800 -0.033 0.000 5.446 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 137 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 137 G HN 0.000 8.269 8.290 -0.034 0.000 0.925