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 2jyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASSLNEDPE GSRITYVKGD LFACPKTDSL AHCISEDCRM GAGIAVLFKK DATA SEQUENCE KFGGVQELLN QQKKSGEVAV LKRDGRYIYY LITKKRASHK PTYENLQKSL DATA SEQUENCE EAMKSHCLKN GVTDLSMPRI GCGLDRLQWE NVSAMIEEVF EATDIKITVY DATA SEQUENCE TL 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 E HA 0.000 4.272 4.350 -0.130 0.000 0.291 1 E C 0.000 176.579 176.600 -0.035 0.000 1.382 1 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 1 E CB 0.000 29.597 29.700 -0.171 0.000 0.812 2 A N 3.446 126.262 122.820 -0.007 0.000 2.544 2 A HA 0.146 4.463 4.320 -0.004 0.000 0.291 2 A C -2.815 174.789 177.584 0.033 0.000 1.055 2 A CA -0.001 52.044 52.037 0.014 0.000 0.651 2 A CB 1.771 20.793 19.000 0.037 0.000 1.296 2 A HN -0.124 8.165 8.150 0.000 -0.139 0.431 3 S N -1.468 114.251 115.700 0.032 0.000 2.216 3 S HA 0.266 4.773 4.470 0.062 0.000 0.156 3 S C -1.015 173.613 174.600 0.047 0.000 1.665 3 S CA 0.191 58.417 58.200 0.043 0.000 1.262 3 S CB 0.021 63.237 63.200 0.026 0.000 1.207 3 S HN -0.192 8.132 8.310 0.023 0.000 0.427 4 S N 2.354 118.093 115.700 0.065 0.000 2.381 4 S HA 0.085 4.585 4.470 0.050 0.000 0.193 4 S C -1.418 173.231 174.600 0.081 0.000 1.287 4 S CA 0.373 58.608 58.200 0.059 0.000 1.199 4 S CB 0.767 63.994 63.200 0.045 0.000 1.214 4 S HN -0.209 8.150 8.310 0.083 0.000 0.444 5 L N 3.277 124.551 121.223 0.086 0.000 2.353 5 L HA 0.346 4.751 4.340 0.108 0.000 0.270 5 L C -0.386 176.525 176.870 0.068 0.000 1.003 5 L CA 0.387 55.290 54.840 0.105 0.000 0.862 5 L CB 0.387 42.543 42.059 0.162 0.000 1.221 5 L HN 0.095 8.369 8.230 0.073 0.000 0.430 6 N N 2.338 121.065 118.700 0.045 0.000 2.177 6 N HA 0.003 4.763 4.740 0.033 0.000 0.218 6 N C -0.985 174.535 175.510 0.016 0.000 1.182 6 N CA -0.237 52.830 53.050 0.029 0.000 0.882 6 N CB 1.302 39.802 38.487 0.021 0.000 1.052 6 N HN 0.446 8.850 8.380 0.041 0.000 0.519 7 E N 0.371 120.575 120.200 0.008 0.000 2.176 7 E HA 0.210 4.552 4.350 -0.014 0.000 0.267 7 E C -1.838 174.744 176.600 -0.029 0.000 0.893 7 E CA -0.910 55.477 56.400 -0.022 0.000 0.761 7 E CB 1.464 31.134 29.700 -0.050 0.000 1.133 7 E HN -0.299 8.006 8.360 0.021 0.067 0.409 8 D N 2.145 122.531 120.400 -0.023 0.000 2.575 8 D HA 0.356 4.987 4.640 -0.015 0.000 0.236 8 D C -1.991 174.289 176.300 -0.034 0.000 1.075 8 D CA -2.506 51.484 54.000 -0.016 0.000 0.860 8 D CB 0.624 41.430 40.800 0.010 0.000 1.475 8 D HN 0.038 8.396 8.370 -0.019 0.000 0.474 9 P HA 0.171 4.555 4.420 -0.061 0.000 0.274 9 P C -1.687 175.593 177.300 -0.033 0.000 1.231 9 P CA 0.090 63.160 63.100 -0.050 0.000 0.790 9 P CB 0.735 32.400 31.700 -0.059 0.000 0.951 10 E N 0.884 121.064 120.200 -0.034 0.000 2.846 10 E HA -0.027 4.307 4.350 -0.026 0.000 0.363 10 E C -0.192 176.394 176.600 -0.022 0.000 0.933 10 E CA 0.332 56.718 56.400 -0.024 0.000 0.766 10 E CB 0.715 30.406 29.700 -0.015 0.000 1.404 10 E HN 0.114 8.450 8.360 -0.040 0.000 0.408 11 G N 8.411 117.195 108.800 -0.026 0.000 3.178 11 G HA2 -0.225 3.725 3.960 -0.017 0.000 0.200 11 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.200 11 G C -0.151 174.733 174.900 -0.026 0.000 1.831 11 G CA -0.269 44.819 45.100 -0.020 0.000 1.470 11 G HN 0.095 8.367 8.290 -0.031 0.000 0.591 12 S N 3.546 119.229 115.700 -0.027 0.000 2.516 12 S HA 0.104 4.564 4.470 -0.018 0.000 0.282 12 S C 1.084 175.639 174.600 -0.075 0.000 1.286 12 S CA -0.411 57.768 58.200 -0.034 0.000 1.066 12 S CB 0.672 63.861 63.200 -0.017 0.000 0.884 12 S HN 0.102 8.399 8.310 -0.023 0.000 0.491 13 R N 5.257 125.710 120.500 -0.077 0.000 2.080 13 R HA -0.261 4.010 4.340 -0.115 0.000 0.236 13 R C -0.102 176.095 176.300 -0.171 0.000 1.137 13 R CA 2.545 58.576 56.100 -0.115 0.000 0.943 13 R CB 0.143 30.385 30.300 -0.096 0.000 0.846 13 R HN 0.313 8.552 8.270 -0.051 0.000 0.431 14 I N -3.185 117.279 120.570 -0.177 0.000 2.315 14 I HA 0.584 4.810 4.170 -0.264 -0.215 0.291 14 I C -0.255 175.623 176.117 -0.397 0.000 1.006 14 I CA -0.760 60.373 61.300 -0.277 0.000 1.265 14 I CB 0.585 38.434 38.000 -0.252 0.000 1.387 14 I HN -0.417 7.718 8.210 -0.125 0.000 0.475 15 T N 8.796 123.114 114.554 -0.394 0.000 2.859 15 T HA 0.334 4.534 4.350 -0.250 0.000 0.281 15 T C -1.675 172.740 174.700 -0.475 0.000 1.005 15 T CA -1.131 60.767 62.100 -0.336 0.000 1.025 15 T CB 1.876 70.635 68.868 -0.182 0.000 0.977 15 T HN 0.919 8.860 8.240 -0.321 0.107 0.458 16 Y N 5.029 125.293 120.300 -0.060 0.000 2.331 16 Y HA 0.644 5.325 4.550 -0.106 -0.195 0.338 16 Y C -0.160 175.637 175.900 -0.170 0.000 0.976 16 Y CA -1.037 57.003 58.100 -0.100 0.000 1.137 16 Y CB 1.283 39.705 38.460 -0.064 0.000 1.172 16 Y HN 0.337 8.629 8.280 0.020 0.000 0.478 17 V N 4.201 124.014 119.914 -0.168 0.000 2.656 17 V HA 0.362 4.377 4.120 -0.175 0.000 0.307 17 V C -1.154 174.803 176.094 -0.228 0.000 1.051 17 V CA -2.097 60.019 62.300 -0.306 0.000 0.893 17 V CB 3.591 34.985 31.823 -0.716 0.000 0.999 17 V HN 1.043 9.014 8.190 -0.188 0.105 0.426 18 K N 5.716 126.051 120.400 -0.109 0.000 2.285 18 K HA 0.510 5.033 4.320 0.011 -0.197 0.286 18 K C -0.401 176.225 176.600 0.044 0.000 1.072 18 K CA -0.643 55.635 56.287 -0.016 0.000 0.913 18 K CB 0.328 32.825 32.500 -0.004 0.000 1.067 18 K HN 0.440 8.633 8.250 -0.095 0.000 0.479 19 G N 3.015 111.924 108.800 0.181 0.000 2.336 19 G HA2 -0.114 3.960 3.960 0.190 0.000 0.286 19 G HA3 -0.114 4.065 3.960 0.365 0.000 0.286 19 G C -2.871 172.266 174.900 0.394 0.000 1.269 19 G CA 0.093 45.374 45.100 0.301 0.000 0.873 19 G HN -0.306 8.101 8.290 0.195 0.000 0.494 20 D N -1.194 119.396 120.400 0.315 0.000 2.269 20 D HA 0.205 4.971 4.640 0.210 0.000 0.244 20 D C -0.620 175.614 176.300 -0.109 0.000 0.992 20 D CA -1.393 52.710 54.000 0.173 0.000 0.894 20 D CB 2.524 43.428 40.800 0.173 0.000 1.248 20 D HN -0.012 8.554 8.370 0.327 0.000 0.468 21 L N 0.277 121.471 121.223 -0.047 0.000 2.640 21 L HA 0.254 4.213 4.340 -0.635 0.000 0.230 21 L C 0.820 177.598 176.870 -0.154 0.000 1.123 21 L CA 0.076 54.750 54.840 -0.278 0.000 0.900 21 L CB 0.409 42.339 42.059 -0.216 0.000 1.146 21 L HN 0.243 8.607 8.230 0.222 0.000 0.484 22 F N -0.427 119.525 119.950 0.002 0.000 2.387 22 F HA -0.110 4.451 4.527 0.057 0.000 0.294 22 F C 0.908 176.702 175.800 -0.010 0.000 1.093 22 F CA 1.711 59.712 58.000 0.001 0.000 1.420 22 F CB 0.397 39.355 39.000 -0.070 0.000 1.086 22 F HN -0.299 8.642 8.300 0.444 -0.375 0.531 23 A N -2.466 120.444 122.820 0.151 0.000 2.379 23 A HA 0.085 4.457 4.320 0.087 0.000 0.236 23 A C -0.584 177.024 177.584 0.040 0.000 1.272 23 A CA -0.293 51.796 52.037 0.087 0.000 0.886 23 A CB -0.540 18.513 19.000 0.090 0.000 0.962 23 A HN 0.190 8.846 8.150 0.183 -0.397 0.504 24 C N -1.763 117.513 119.300 -0.040 0.000 2.580 24 C HA 0.146 4.619 4.460 0.022 0.000 0.371 24 C C -1.893 173.103 174.990 0.009 0.000 1.308 24 C CA -2.535 56.441 59.018 -0.068 0.000 2.428 24 C CB 0.024 27.553 27.740 -0.352 0.000 2.529 24 C HN -0.565 7.443 8.230 -0.064 0.183 0.657 25 P HA -0.076 4.374 4.420 0.049 0.000 0.270 25 P C -0.343 176.977 177.300 0.034 0.000 1.221 25 P CA -0.174 62.956 63.100 0.049 0.000 0.788 25 P CB 0.776 32.513 31.700 0.063 0.000 0.904 26 K N -1.971 118.449 120.400 0.032 0.000 2.103 26 K HA -0.174 4.158 4.320 0.021 0.000 0.204 26 K C 1.072 177.688 176.600 0.028 0.000 1.052 26 K CA 2.403 58.705 56.287 0.025 0.000 0.945 26 K CB -0.382 32.130 32.500 0.021 0.000 0.722 26 K HN 0.295 8.566 8.250 0.034 0.000 0.443 27 T N -6.526 108.049 114.554 0.034 0.000 3.067 27 T HA -0.135 4.241 4.350 0.043 0.000 0.261 27 T C -0.675 174.056 174.700 0.052 0.000 1.110 27 T CA 0.930 63.055 62.100 0.041 0.000 1.113 27 T CB -0.050 68.839 68.868 0.035 0.000 0.917 27 T HN -0.468 7.793 8.240 0.035 0.000 0.499 28 D N 1.800 122.228 120.400 0.048 0.000 2.280 28 D HA 0.219 5.017 4.640 0.052 -0.128 0.243 28 D C -0.627 175.706 176.300 0.054 0.000 1.129 28 D CA 0.253 54.283 54.000 0.049 0.000 0.848 28 D CB 0.829 41.658 40.800 0.048 0.000 1.107 28 D HN -0.432 7.906 8.370 0.042 0.057 0.471 29 S N 3.712 119.467 115.700 0.092 0.000 2.669 29 S HA 0.201 4.727 4.470 0.094 0.000 0.270 29 S C -1.390 173.247 174.600 0.061 0.000 1.225 29 S CA 0.490 58.770 58.200 0.133 0.000 0.991 29 S CB 1.318 64.708 63.200 0.317 0.000 0.987 29 S HN 0.482 8.756 8.310 0.097 0.095 0.552 30 L N 0.165 121.394 121.223 0.010 0.000 2.362 30 L HA 1.063 5.575 4.340 -0.185 -0.283 0.271 30 L C -2.158 174.524 176.870 -0.313 0.000 1.002 30 L CA -1.989 52.728 54.840 -0.204 0.000 0.818 30 L CB 4.136 46.021 42.059 -0.289 0.000 1.298 30 L HN 0.371 8.631 8.230 0.050 0.000 0.420 31 A N 3.053 125.589 122.820 -0.474 0.000 2.454 31 A HA 0.818 5.081 4.320 -0.386 -0.175 0.302 31 A C -1.977 175.174 177.584 -0.722 0.000 1.079 31 A CA -1.790 49.982 52.037 -0.441 0.000 0.731 31 A CB 3.505 22.420 19.000 -0.143 0.000 1.299 31 A HN 0.560 8.448 8.150 -0.437 0.000 0.413 32 H N -2.697 116.220 119.070 -0.255 0.000 2.966 32 H HA 0.410 4.886 4.556 -0.133 0.000 0.330 32 H C -1.746 173.549 175.328 -0.054 0.000 1.292 32 H CA -0.538 55.390 56.048 -0.199 0.000 1.127 32 H CB 4.913 34.469 29.762 -0.344 0.000 1.863 32 H HN 0.264 8.279 8.280 -0.286 0.094 0.543 33 C N -0.358 119.039 119.300 0.162 0.000 2.351 33 C HA 0.918 5.635 4.460 0.140 -0.173 0.326 33 C C -1.240 173.845 174.990 0.159 0.000 1.272 33 C CA -2.077 57.027 59.018 0.143 0.000 1.650 33 C CB 1.710 29.521 27.740 0.118 0.000 2.257 33 C HN 0.418 8.749 8.230 0.168 0.000 0.505 34 I N -1.158 119.510 120.570 0.163 0.000 3.279 34 I HA 0.490 4.729 4.170 0.114 0.000 0.315 34 I C -2.290 173.878 176.117 0.086 0.000 1.225 34 I CA -1.932 59.451 61.300 0.138 0.000 0.947 34 I CB 3.211 41.322 38.000 0.185 0.000 1.293 34 I HN 0.777 8.970 8.210 0.157 0.110 0.468 35 S N -0.507 115.221 115.700 0.047 0.000 2.646 35 S HA 0.200 4.678 4.470 0.014 0.000 0.276 35 S C 0.557 175.153 174.600 -0.006 0.000 1.222 35 S CA -0.989 57.216 58.200 0.008 0.000 1.014 35 S CB 2.195 65.379 63.200 -0.026 0.000 0.991 35 S HN 0.065 8.402 8.310 0.044 0.000 0.533 36 E N 0.150 120.336 120.200 -0.023 0.000 2.150 36 E HA -0.290 4.054 4.350 -0.011 0.000 0.193 36 E C 1.614 178.192 176.600 -0.036 0.000 0.985 36 E CA 2.349 58.735 56.400 -0.024 0.000 0.814 36 E CB -0.184 29.502 29.700 -0.023 0.000 0.752 36 E HN 0.065 8.404 8.360 -0.035 0.000 0.466 37 D N -1.736 118.634 120.400 -0.049 0.000 2.349 37 D HA -0.095 4.521 4.640 -0.040 0.000 0.224 37 D C -0.427 175.850 176.300 -0.040 0.000 1.029 37 D CA 0.632 54.604 54.000 -0.047 0.000 0.879 37 D CB 0.100 40.865 40.800 -0.059 0.000 0.906 37 D HN -0.626 7.684 8.370 -0.063 0.022 0.528 38 C N -3.379 115.899 119.300 -0.038 0.000 4.297 38 C HA -0.410 4.102 4.460 -0.030 -0.070 0.290 38 C C 0.227 175.204 174.990 -0.023 0.000 1.444 38 C CA 0.782 59.778 59.018 -0.036 0.000 1.982 38 C CB -1.593 26.114 27.740 -0.055 0.000 1.276 38 C HN -0.404 7.606 8.230 -0.036 0.198 0.797 39 R N -2.001 118.487 120.500 -0.020 0.000 2.103 39 R HA -0.312 4.022 4.340 -0.011 0.000 0.242 39 R C 1.107 177.408 176.300 0.002 0.000 1.142 39 R CA 1.507 57.601 56.100 -0.011 0.000 0.960 39 R CB 0.010 30.302 30.300 -0.014 0.000 0.858 39 R HN -0.297 7.902 8.270 -0.029 0.054 0.439 40 M N -2.709 116.896 119.600 0.009 0.000 7.319 40 M HA -0.462 4.039 4.480 0.034 0.000 0.287 40 M C 0.774 177.091 176.300 0.028 0.000 0.480 40 M CA 2.416 57.731 55.300 0.025 0.000 1.311 40 M CB -1.073 31.542 32.600 0.026 0.000 0.421 40 M HN -0.637 7.654 8.290 0.004 0.001 0.485 41 G N -2.301 106.515 108.800 0.026 0.000 2.382 41 G HA2 -0.378 3.595 3.960 0.021 0.000 0.259 41 G HA3 -0.378 3.595 3.960 0.022 0.000 0.259 41 G C -1.358 173.561 174.900 0.031 0.000 1.009 41 G CA 0.299 45.414 45.100 0.025 0.000 0.625 41 G HN 0.063 8.367 8.290 0.023 0.000 0.541 42 A N -0.875 121.969 122.820 0.039 0.000 2.583 42 A HA 0.526 4.872 4.320 0.043 0.000 0.289 42 A C -0.655 176.962 177.584 0.055 0.000 1.151 42 A CA -0.510 51.553 52.037 0.045 0.000 0.695 42 A CB 1.272 20.297 19.000 0.041 0.000 1.290 42 A HN -0.269 7.766 8.150 0.041 0.140 0.419 43 G N -1.072 107.764 108.800 0.061 0.000 2.710 43 G HA2 -0.169 3.833 3.960 0.070 0.000 0.668 43 G HA3 -0.169 3.830 3.960 0.066 0.000 0.668 43 G C -0.164 174.787 174.900 0.084 0.000 1.320 43 G CA -0.421 44.721 45.100 0.069 0.000 0.860 43 G HN -0.275 8.049 8.290 0.057 0.000 0.538 44 I N 0.031 120.653 120.570 0.086 0.000 3.059 44 I HA -0.097 4.199 4.170 0.209 0.000 0.270 44 I C 0.238 176.403 176.117 0.080 0.000 1.238 44 I CA 0.677 62.063 61.300 0.144 0.000 1.478 44 I CB -0.092 38.020 38.000 0.186 0.000 1.097 44 I HN 0.513 8.768 8.210 0.075 0.000 0.455 45 A N -0.263 122.509 122.820 -0.081 0.000 2.019 45 A HA -0.288 3.806 4.320 -0.377 0.000 0.219 45 A C 1.140 178.811 177.584 0.144 0.000 1.164 45 A CA 2.640 54.632 52.037 -0.075 0.000 0.644 45 A CB -1.130 17.899 19.000 0.048 0.000 0.805 45 A HN 0.069 8.148 8.150 -0.042 0.045 0.449 46 V N -0.808 119.179 119.914 0.121 0.000 2.407 46 V HA -0.388 3.785 4.120 0.089 0.000 0.248 46 V C 1.521 177.688 176.094 0.123 0.000 1.055 46 V CA 3.109 65.471 62.300 0.103 0.000 1.049 46 V CB 0.093 31.957 31.823 0.068 0.000 0.662 46 V HN -0.769 7.449 8.190 0.098 0.031 0.455 47 L N -1.152 120.185 121.223 0.190 0.000 2.083 47 L HA -0.407 3.962 4.340 0.049 0.000 0.209 47 L C 2.108 179.034 176.870 0.094 0.000 1.083 47 L CA 2.941 57.883 54.840 0.170 0.000 0.752 47 L CB -0.240 42.041 42.059 0.371 0.000 0.899 47 L HN -0.822 7.442 8.230 0.223 0.100 0.433 48 F N -1.840 118.142 119.950 0.054 0.000 2.206 48 F HA -0.347 4.124 4.527 -0.094 0.000 0.298 48 F C 1.705 177.538 175.800 0.055 0.000 1.090 48 F CA 3.756 61.782 58.000 0.044 0.000 1.323 48 F CB -0.582 38.521 39.000 0.172 0.000 1.028 48 F HN -0.733 7.793 8.300 0.574 0.118 0.492 49 K N -0.384 120.152 120.400 0.226 0.000 2.148 49 K HA -0.325 4.094 4.320 0.165 0.000 0.204 49 K C 1.662 178.289 176.600 0.044 0.000 1.050 49 K CA 2.988 59.349 56.287 0.125 0.000 0.942 49 K CB -1.112 31.431 32.500 0.072 0.000 0.724 49 K HN 0.369 8.768 8.250 0.247 0.000 0.446 50 K N -1.196 119.205 120.400 0.000 0.000 2.025 50 K HA -0.263 4.039 4.320 -0.030 0.000 0.207 50 K C 2.082 178.606 176.600 -0.128 0.000 1.049 50 K CA 2.698 58.953 56.287 -0.054 0.000 0.933 50 K CB -0.061 32.400 32.500 -0.064 0.000 0.714 50 K HN -0.418 7.838 8.250 0.030 0.012 0.438 51 K N -3.188 117.045 120.400 -0.279 0.000 2.025 51 K HA -0.176 3.928 4.320 -0.360 0.000 0.207 51 K C 1.756 178.092 176.600 -0.440 0.000 1.049 51 K CA 1.915 57.888 56.287 -0.524 0.000 0.933 51 K CB 0.402 32.264 32.500 -1.063 0.000 0.714 51 K HN -0.181 7.839 8.250 -0.269 0.069 0.438 52 F N -6.089 113.886 119.950 0.042 0.000 2.717 52 F HA 0.079 4.625 4.527 0.031 0.000 0.297 52 F C 0.308 176.128 175.800 0.034 0.000 1.113 52 F CA -0.798 57.232 58.000 0.049 0.000 1.319 52 F CB 1.512 40.570 39.000 0.096 0.000 1.097 52 F HN -0.197 7.978 8.300 -0.208 0.000 0.595 53 G N 0.183 109.073 108.800 0.150 0.000 2.314 53 G HA2 -0.304 3.816 3.960 0.057 0.000 0.292 53 G HA3 -0.304 3.698 3.960 0.070 0.000 0.292 53 G C 0.070 175.025 174.900 0.091 0.000 1.059 53 G CA 0.446 45.600 45.100 0.089 0.000 0.982 53 G HN -0.552 7.695 8.290 0.099 0.103 0.505 54 G N -2.623 106.243 108.800 0.109 0.000 3.523 54 G HA2 0.162 4.273 3.960 0.044 0.000 0.270 54 G HA3 0.162 4.170 3.960 0.080 0.000 0.270 54 G C 0.359 175.236 174.900 -0.039 0.000 1.134 54 G CA -1.158 43.972 45.100 0.051 0.000 0.825 54 G HN 0.070 8.446 8.290 0.145 0.000 0.534 55 V N 1.587 121.483 119.914 -0.030 0.000 2.307 55 V HA -0.557 3.498 4.120 -0.109 0.000 0.245 55 V C 1.210 177.270 176.094 -0.057 0.000 1.045 55 V CA 3.682 65.945 62.300 -0.061 0.000 1.024 55 V CB -0.031 31.772 31.823 -0.033 0.000 0.651 55 V HN -0.084 8.035 8.190 0.002 0.073 0.449 56 Q N -1.321 118.461 119.800 -0.031 0.000 2.119 56 Q HA -0.343 3.980 4.340 -0.028 0.000 0.201 56 Q C 2.418 178.399 176.000 -0.031 0.000 0.972 56 Q CA 3.505 59.293 55.803 -0.026 0.000 0.847 56 Q CB -0.488 28.242 28.738 -0.013 0.000 0.903 56 Q HN 0.407 8.666 8.270 -0.018 0.000 0.433 57 E N 0.799 120.981 120.200 -0.031 0.000 2.051 57 E HA -0.326 4.010 4.350 -0.024 0.000 0.192 57 E C 2.606 179.173 176.600 -0.055 0.000 0.991 57 E CA 2.904 59.283 56.400 -0.034 0.000 0.799 57 E CB -0.385 29.301 29.700 -0.023 0.000 0.748 57 E HN -0.132 8.120 8.360 -0.024 0.093 0.449 58 L N -1.347 119.819 121.223 -0.096 0.000 2.012 58 L HA -0.412 3.862 4.340 -0.110 0.000 0.210 58 L C 2.450 179.273 176.870 -0.078 0.000 1.073 58 L CA 3.112 57.878 54.840 -0.124 0.000 0.748 58 L CB -0.274 41.643 42.059 -0.237 0.000 0.891 58 L HN 0.136 8.191 8.230 -0.107 0.111 0.431 59 L N -2.965 118.219 121.223 -0.066 0.000 2.056 59 L HA -0.431 3.882 4.340 -0.044 0.000 0.207 59 L C 2.480 179.331 176.870 -0.033 0.000 1.078 59 L CA 2.699 57.512 54.840 -0.045 0.000 0.749 59 L CB -0.456 41.579 42.059 -0.039 0.000 0.901 59 L HN 0.042 8.230 8.230 -0.071 0.000 0.433 60 N N -1.071 117.611 118.700 -0.030 0.000 2.309 60 N HA -0.265 4.464 4.740 -0.019 0.000 0.182 60 N C 2.041 177.538 175.510 -0.021 0.000 1.018 60 N CA 2.661 55.698 53.050 -0.022 0.000 0.876 60 N CB -0.002 38.474 38.487 -0.017 0.000 0.972 60 N HN 0.172 8.414 8.380 -0.033 0.119 0.434 61 Q N -2.720 117.063 119.800 -0.027 0.000 2.311 61 Q HA -0.075 4.252 4.340 -0.021 0.000 0.203 61 Q C -1.338 174.648 176.000 -0.022 0.000 0.954 61 Q CA 0.500 56.288 55.803 -0.026 0.000 0.885 61 Q CB 0.619 29.338 28.738 -0.031 0.000 0.963 61 Q HN -0.473 7.761 8.270 -0.034 0.016 0.471 62 Q N -3.533 116.253 119.800 -0.023 0.000 2.779 62 Q HA -0.311 4.075 4.340 -0.021 -0.058 0.160 62 Q C -1.678 174.314 176.000 -0.013 0.000 1.477 62 Q CA 0.645 56.437 55.803 -0.018 0.000 0.547 62 Q CB -0.718 28.011 28.738 -0.014 0.000 0.695 62 Q HN -0.711 7.394 8.270 -0.028 0.147 0.316 63 K N -1.965 118.429 120.400 -0.011 0.000 2.482 63 K HA 0.228 4.658 4.320 0.000 -0.110 0.251 63 K C -1.872 174.729 176.600 0.000 0.000 0.936 63 K CA -1.880 54.407 56.287 -0.000 0.000 0.791 63 K CB 2.651 35.158 32.500 0.012 0.000 1.213 63 K HN -0.113 8.128 8.250 -0.015 0.000 0.428 64 K N 0.300 120.702 120.400 0.004 0.000 2.210 64 K HA 0.436 4.822 4.320 -0.002 -0.067 0.236 64 K C 0.345 176.953 176.600 0.013 0.000 1.016 64 K CA -2.765 53.524 56.287 0.004 0.000 0.913 64 K CB 2.133 34.636 32.500 0.004 0.000 1.141 64 K HN 0.727 9.423 8.250 0.005 -0.443 0.462 65 S N -0.487 115.222 115.700 0.014 0.000 2.596 65 S HA -0.311 4.175 4.470 0.028 0.000 0.298 65 S C 1.108 175.724 174.600 0.026 0.000 1.255 65 S CA 2.135 60.350 58.200 0.024 0.000 1.083 65 S CB -0.637 62.581 63.200 0.030 0.000 0.837 65 S HN 0.288 8.965 8.310 0.008 -0.362 0.499 66 G N 5.607 114.425 108.800 0.029 0.000 2.184 66 G HA2 -0.296 3.935 3.960 0.024 0.000 0.206 66 G HA3 -0.296 3.675 3.960 0.019 0.000 0.206 66 G C -0.896 174.016 174.900 0.019 0.000 0.995 66 G CA -0.171 44.942 45.100 0.023 0.000 0.651 66 G HN 0.359 8.670 8.290 0.035 0.000 0.511 67 E N -1.155 119.060 120.200 0.025 0.000 2.281 67 E HA 0.407 4.768 4.350 0.018 0.000 0.262 67 E C -2.406 174.224 176.600 0.049 0.000 0.933 67 E CA -1.658 54.758 56.400 0.026 0.000 0.809 67 E CB 3.790 33.500 29.700 0.018 0.000 1.242 67 E HN -0.181 8.144 8.360 0.029 0.052 0.418 68 V N 1.556 121.506 119.914 0.059 0.000 2.540 68 V HA 0.636 5.035 4.120 0.129 -0.202 0.302 68 V C -1.514 174.637 176.094 0.095 0.000 1.035 68 V CA -2.426 59.940 62.300 0.110 0.000 0.873 68 V CB 2.729 34.645 31.823 0.155 0.000 0.992 68 V HN 0.192 8.406 8.190 0.040 0.000 0.428 69 A N 8.804 131.707 122.820 0.138 0.000 2.306 69 A HA 0.334 4.666 4.320 0.021 0.000 0.314 69 A C -2.003 175.649 177.584 0.113 0.000 1.164 69 A CA -1.385 50.707 52.037 0.092 0.000 0.822 69 A CB 1.858 20.899 19.000 0.068 0.000 1.130 69 A HN 0.607 8.879 8.150 0.202 0.000 0.496 70 V N 1.978 121.875 119.914 -0.028 0.000 2.540 70 V HA 0.940 5.208 4.120 -0.158 -0.242 0.302 70 V C -0.464 175.615 176.094 -0.025 0.000 1.035 70 V CA -1.524 60.695 62.300 -0.135 0.000 0.873 70 V CB 2.380 33.956 31.823 -0.411 0.000 0.992 70 V HN 0.150 8.306 8.190 -0.056 0.000 0.428 71 L N 5.786 127.022 121.223 0.021 0.000 2.385 71 L HA 0.420 4.755 4.340 -0.008 0.000 0.273 71 L C -1.562 175.268 176.870 -0.067 0.000 0.990 71 L CA -1.401 53.444 54.840 0.009 0.000 0.821 71 L CB 3.560 45.666 42.059 0.078 0.000 1.279 71 L HN 0.761 8.992 8.230 0.002 0.000 0.412 72 K N 2.242 122.567 120.400 -0.125 0.000 2.244 72 K HA 0.766 5.033 4.320 -0.340 -0.151 0.260 72 K C -1.235 175.180 176.600 -0.310 0.000 0.951 72 K CA -1.092 55.014 56.287 -0.301 0.000 0.826 72 K CB 2.102 34.317 32.500 -0.476 0.000 1.108 72 K HN 0.177 8.374 8.250 -0.089 0.000 0.433 73 R N 4.585 124.876 120.500 -0.347 0.000 2.538 73 R HA 0.270 4.431 4.340 -0.299 0.000 0.292 73 R C -0.511 175.653 176.300 -0.227 0.000 1.008 73 R CA -0.708 55.191 56.100 -0.335 0.000 0.896 73 R CB 2.331 32.282 30.300 -0.581 0.000 1.187 73 R HN 0.462 8.513 8.270 -0.364 0.000 0.440 74 D N 5.335 125.641 120.400 -0.158 0.000 4.365 74 D HA -0.354 4.244 4.640 -0.070 0.000 0.211 74 D C -0.359 175.874 176.300 -0.112 0.000 1.059 74 D CA 2.344 56.287 54.000 -0.095 0.000 2.239 74 D CB -0.927 39.846 40.800 -0.045 0.000 1.164 74 D HN 0.806 9.085 8.370 -0.152 0.000 0.406 75 G N -0.840 107.879 108.800 -0.135 0.000 3.941 75 G HA2 0.179 4.050 3.960 -0.148 0.000 0.222 75 G HA3 0.179 4.092 3.960 -0.077 0.000 0.222 75 G C -1.374 173.412 174.900 -0.189 0.000 1.118 75 G CA -0.198 44.821 45.100 -0.136 0.000 0.880 75 G HN 0.254 8.420 8.290 -0.133 0.044 0.546 76 R N -1.241 119.122 120.500 -0.228 0.000 2.888 76 R HA 0.412 4.661 4.340 -0.152 0.000 0.266 76 R C -2.104 173.987 176.300 -0.349 0.000 1.020 76 R CA -1.909 54.074 56.100 -0.194 0.000 0.963 76 R CB 2.666 32.947 30.300 -0.031 0.000 1.197 76 R HN -0.344 7.797 8.270 -0.215 0.000 0.481 77 Y N -2.150 118.123 120.300 -0.045 0.000 2.342 77 Y HA 0.458 5.052 4.550 -0.156 -0.138 0.334 77 Y C -0.402 175.366 175.900 -0.221 0.000 1.067 77 Y CA -0.999 57.005 58.100 -0.160 0.000 1.128 77 Y CB 1.955 40.291 38.460 -0.206 0.000 1.200 77 Y HN -0.402 8.008 8.280 0.216 0.000 0.464 78 I N 1.102 121.591 120.570 -0.136 0.000 2.321 78 I HA 0.581 4.862 4.170 -0.177 -0.217 0.291 78 I C -0.551 175.389 176.117 -0.295 0.000 0.998 78 I CA -2.991 58.205 61.300 -0.173 0.000 1.227 78 I CB -0.154 37.841 38.000 -0.008 0.000 1.368 78 I HN 1.213 9.234 8.210 -0.111 0.123 0.466 79 Y N 6.770 126.925 120.300 -0.241 0.000 2.361 79 Y HA 0.467 5.202 4.550 0.012 -0.178 0.332 79 Y C -0.208 175.478 175.900 -0.356 0.000 1.101 79 Y CA -1.998 56.008 58.100 -0.156 0.000 1.137 79 Y CB 2.758 41.165 38.460 -0.088 0.000 1.207 79 Y HN 1.078 9.160 8.280 -0.122 0.125 0.463 80 Y N -0.327 120.074 120.300 0.167 0.000 2.426 80 Y HA 0.203 4.987 4.550 0.153 -0.142 0.325 80 Y C -0.762 175.201 175.900 0.105 0.000 0.989 80 Y CA -1.335 56.842 58.100 0.128 0.000 1.284 80 Y CB 0.950 39.463 38.460 0.089 0.000 1.104 80 Y HN 0.837 9.320 8.280 0.338 0.000 0.481 81 L N 3.761 125.098 121.223 0.190 0.000 2.313 81 L HA 0.067 4.478 4.340 0.118 0.000 0.282 81 L C -0.693 176.251 176.870 0.123 0.000 1.092 81 L CA -0.004 54.913 54.840 0.129 0.000 0.831 81 L CB 0.456 42.568 42.059 0.088 0.000 1.159 81 L HN 1.073 9.287 8.230 0.150 0.106 0.442 82 I N 5.241 125.869 120.570 0.097 0.000 2.294 82 I HA 0.566 5.114 4.170 0.083 -0.329 0.295 82 I C 1.541 177.693 176.117 0.059 0.000 1.098 82 I CA -2.305 59.039 61.300 0.074 0.000 1.277 82 I CB -2.188 35.843 38.000 0.051 0.000 1.434 82 I HN 0.022 8.285 8.210 0.089 0.000 0.498 83 T N 5.133 119.725 114.554 0.062 0.000 2.851 83 T HA -0.174 4.205 4.350 0.049 0.000 0.262 83 T C -0.601 174.133 174.700 0.056 0.000 1.043 83 T CA 1.934 64.067 62.100 0.055 0.000 1.140 83 T CB 0.792 69.695 68.868 0.058 0.000 0.872 83 T HN 0.367 8.650 8.240 0.071 0.000 0.446 84 K N -2.088 118.347 120.400 0.058 0.000 2.426 84 K HA -0.011 4.350 4.320 0.068 0.000 0.332 84 K C -1.069 175.537 176.600 0.009 0.000 1.275 84 K CA 0.027 56.362 56.287 0.080 0.000 1.121 84 K CB 0.452 33.040 32.500 0.147 0.000 1.395 84 K HN -0.583 7.696 8.250 0.048 0.000 0.468 85 K N 2.485 122.850 120.400 -0.059 0.000 10.274 85 K HA -0.565 3.819 4.320 -0.119 -0.135 0.518 85 K C -0.516 175.904 176.600 -0.300 0.000 0.477 85 K CA 4.013 60.175 56.287 -0.209 0.000 1.797 85 K CB -0.782 31.539 32.500 -0.299 0.000 0.862 85 K HN 0.859 9.105 8.250 -0.007 0.000 1.173 86 R N -2.090 118.071 120.500 -0.565 0.000 2.873 86 R HA 0.300 4.512 4.340 -0.213 0.000 0.264 86 R C 1.096 177.325 176.300 -0.120 0.000 1.026 86 R CA -2.103 53.786 56.100 -0.353 0.000 1.002 86 R CB 1.385 31.409 30.300 -0.460 0.000 1.174 86 R HN -0.303 7.392 8.270 -0.883 0.046 0.488 87 A N 1.220 124.020 122.820 -0.034 0.000 2.066 87 A HA -0.139 4.198 4.320 0.029 0.000 0.218 87 A C 0.293 177.915 177.584 0.064 0.000 1.157 87 A CA 2.383 54.434 52.037 0.023 0.000 0.670 87 A CB -0.500 18.512 19.000 0.021 0.000 0.804 87 A HN 0.510 8.635 8.150 -0.043 0.000 0.453 88 S N -3.410 112.343 115.700 0.089 0.000 2.593 88 S HA -0.014 4.509 4.470 0.089 0.000 0.217 88 S C -0.283 174.446 174.600 0.216 0.000 0.966 88 S CA 0.034 58.311 58.200 0.128 0.000 0.914 88 S CB -0.091 63.181 63.200 0.119 0.000 0.776 88 S HN -0.249 8.064 8.310 0.061 0.033 0.523 89 H N 1.437 120.518 119.070 0.017 0.000 2.500 89 H HA 0.138 4.703 4.556 0.014 0.000 0.351 89 H C -1.045 174.293 175.328 0.015 0.000 1.281 89 H CA -0.765 55.292 56.048 0.016 0.000 1.368 89 H CB 1.463 31.235 29.762 0.016 0.000 1.616 89 H HN -0.480 7.718 8.280 0.221 0.214 0.591 90 K N 0.710 121.186 120.400 0.126 0.000 2.207 90 K HA 0.350 4.706 4.320 0.061 0.000 0.255 90 K C -1.794 174.837 176.600 0.052 0.000 0.941 90 K CA -3.614 52.708 56.287 0.058 0.000 0.825 90 K CB 0.072 32.578 32.500 0.010 0.000 1.119 90 K HN 0.136 8.446 8.250 0.100 0.000 0.430 91 P HA -0.031 4.407 4.420 0.030 0.000 0.268 91 P C -1.002 176.266 177.300 -0.053 0.000 1.205 91 P CA -0.078 63.023 63.100 0.001 0.000 0.771 91 P CB 0.473 32.168 31.700 -0.009 0.000 0.858 92 T N -0.616 113.918 114.554 -0.033 0.000 2.918 92 T HA 0.273 4.579 4.350 -0.074 0.000 0.286 92 T C 0.943 175.616 174.700 -0.045 0.000 1.026 92 T CA -2.158 59.922 62.100 -0.034 0.000 1.031 92 T CB 3.059 71.953 68.868 0.043 0.000 1.046 92 T HN -0.354 7.886 8.240 0.000 0.000 0.479 93 Y N 2.554 122.862 120.300 0.014 0.000 2.145 93 Y HA -0.444 4.104 4.550 -0.002 0.000 0.286 93 Y C 2.051 177.951 175.900 -0.001 0.000 1.145 93 Y CA 5.146 63.246 58.100 0.001 0.000 1.148 93 Y CB -0.546 37.909 38.460 -0.008 0.000 0.981 93 Y HN 0.600 8.962 8.280 0.135 0.000 0.507 94 E N -1.979 118.327 120.200 0.177 0.000 2.047 94 E HA -0.367 4.032 4.350 0.082 0.000 0.191 94 E C 2.453 179.090 176.600 0.061 0.000 0.987 94 E CA 3.882 60.338 56.400 0.094 0.000 0.799 94 E CB -0.911 28.831 29.700 0.070 0.000 0.752 94 E HN 0.516 8.995 8.360 0.199 0.000 0.449 95 N N -0.319 118.415 118.700 0.058 0.000 2.216 95 N HA -0.213 4.549 4.740 0.036 0.000 0.183 95 N C 1.965 177.497 175.510 0.037 0.000 1.017 95 N CA 3.031 56.107 53.050 0.043 0.000 0.861 95 N CB 0.219 38.734 38.487 0.046 0.000 0.986 95 N HN -0.720 7.700 8.380 0.068 0.000 0.428 96 L N 1.505 122.750 121.223 0.037 0.000 2.046 96 L HA -0.269 4.092 4.340 0.034 0.000 0.208 96 L C 0.933 177.819 176.870 0.026 0.000 1.077 96 L CA 3.136 57.994 54.840 0.031 0.000 0.747 96 L CB -0.332 41.736 42.059 0.015 0.000 0.896 96 L HN -0.213 8.040 8.230 0.039 0.000 0.432 97 Q N -0.496 119.326 119.800 0.037 0.000 2.045 97 Q HA -0.560 3.787 4.340 0.012 0.000 0.206 97 Q C 2.187 178.179 176.000 -0.014 0.000 0.991 97 Q CA 3.736 59.550 55.803 0.018 0.000 0.851 97 Q CB -0.136 28.624 28.738 0.037 0.000 0.911 97 Q HN 0.672 8.861 8.270 0.060 0.118 0.418 98 K N -1.722 118.676 120.400 -0.003 0.000 2.147 98 K HA -0.259 4.044 4.320 -0.029 0.000 0.205 98 K C 2.868 179.454 176.600 -0.022 0.000 1.049 98 K CA 2.248 58.526 56.287 -0.015 0.000 0.936 98 K CB -0.732 31.768 32.500 -0.000 0.000 0.722 98 K HN 0.219 8.370 8.250 0.015 0.107 0.446 99 S N 1.425 117.121 115.700 -0.006 0.000 2.368 99 S HA -0.253 4.222 4.470 0.009 0.000 0.224 99 S C 1.962 176.538 174.600 -0.041 0.000 1.029 99 S CA 3.991 62.191 58.200 0.000 0.000 0.988 99 S CB -0.281 62.937 63.200 0.029 0.000 0.838 99 S HN -0.294 7.918 8.310 0.006 0.102 0.462 100 L N 0.808 121.994 121.223 -0.060 0.000 2.046 100 L HA -0.438 3.827 4.340 -0.124 0.000 0.208 100 L C 1.811 178.517 176.870 -0.273 0.000 1.077 100 L CA 3.208 57.964 54.840 -0.139 0.000 0.747 100 L CB -1.369 40.641 42.059 -0.082 0.000 0.896 100 L HN 0.331 8.542 8.230 -0.032 0.000 0.432 101 E N -1.613 118.471 120.200 -0.193 0.000 2.038 101 E HA -0.443 3.752 4.350 -0.259 0.000 0.195 101 E C 2.547 179.052 176.600 -0.157 0.000 1.000 101 E CA 3.189 59.475 56.400 -0.190 0.000 0.803 101 E CB -0.488 29.146 29.700 -0.109 0.000 0.750 101 E HN 0.125 8.409 8.360 -0.128 0.000 0.448 102 A N -0.918 121.845 122.820 -0.094 0.000 1.908 102 A HA -0.299 4.001 4.320 -0.033 0.000 0.218 102 A C 2.447 180.010 177.584 -0.034 0.000 1.181 102 A CA 2.999 55.010 52.037 -0.043 0.000 0.627 102 A CB -0.819 18.177 19.000 -0.007 0.000 0.818 102 A HN 0.336 8.324 8.150 -0.080 0.115 0.445 103 M N -2.480 117.058 119.600 -0.103 0.000 2.117 103 M HA -0.495 3.976 4.480 -0.015 0.000 0.262 103 M C 2.800 178.994 176.300 -0.176 0.000 1.065 103 M CA 3.982 59.178 55.300 -0.173 0.000 1.114 103 M CB -0.121 32.250 32.600 -0.382 0.000 1.361 103 M HN -0.134 8.003 8.290 -0.125 0.077 0.408 104 K N -0.196 120.025 120.400 -0.298 0.000 2.009 104 K HA -0.438 3.707 4.320 -0.291 0.000 0.210 104 K C 2.170 178.697 176.600 -0.121 0.000 1.049 104 K CA 3.948 60.063 56.287 -0.287 0.000 0.929 104 K CB -0.357 31.910 32.500 -0.389 0.000 0.714 104 K HN -0.167 7.778 8.250 -0.368 0.084 0.440 105 S N -1.249 114.402 115.700 -0.083 0.000 2.400 105 S HA -0.349 4.094 4.470 -0.045 0.000 0.232 105 S C 1.904 176.520 174.600 0.026 0.000 1.025 105 S CA 3.687 61.870 58.200 -0.029 0.000 0.993 105 S CB -0.166 63.022 63.200 -0.019 0.000 0.808 105 S HN -0.418 7.827 8.310 -0.108 0.000 0.478 106 H N 2.416 121.464 119.070 -0.036 0.000 2.372 106 H HA -0.145 4.388 4.556 -0.038 0.000 0.301 106 H C 1.698 177.005 175.328 -0.035 0.000 1.065 106 H CA 3.276 59.315 56.048 -0.014 0.000 1.364 106 H CB 0.619 30.430 29.762 0.082 0.000 1.406 106 H HN -0.804 7.448 8.280 0.130 0.106 0.521 107 C N -0.528 118.712 119.300 -0.100 0.000 2.413 107 C HA -0.352 3.979 4.460 -0.215 0.000 0.277 107 C C 2.034 176.938 174.990 -0.143 0.000 1.265 107 C CA 5.060 63.995 59.018 -0.139 0.000 1.752 107 C CB -0.459 27.262 27.740 -0.033 0.000 1.998 107 C HN 0.356 8.501 8.230 -0.003 0.083 0.489 108 L N -1.429 119.734 121.223 -0.099 0.000 2.046 108 L HA -0.299 4.007 4.340 -0.056 0.000 0.208 108 L C 1.682 178.493 176.870 -0.098 0.000 1.077 108 L CA 3.316 58.111 54.840 -0.075 0.000 0.747 108 L CB -0.701 41.328 42.059 -0.050 0.000 0.896 108 L HN -0.297 7.885 8.230 -0.079 0.000 0.432 109 K N -2.784 117.535 120.400 -0.135 0.000 2.057 109 K HA -0.271 4.008 4.320 -0.069 0.000 0.207 109 K C 1.130 177.641 176.600 -0.147 0.000 1.049 109 K CA 2.498 58.712 56.287 -0.121 0.000 0.931 109 K CB 0.049 32.486 32.500 -0.104 0.000 0.714 109 K HN -0.399 7.666 8.250 -0.146 0.096 0.440 110 N N -3.280 115.264 118.700 -0.259 0.000 2.250 110 N HA 0.026 4.705 4.740 -0.102 0.000 0.190 110 N C 0.499 175.946 175.510 -0.106 0.000 1.116 110 N CA 0.011 52.943 53.050 -0.197 0.000 0.881 110 N CB 1.598 39.873 38.487 -0.352 0.000 1.006 110 N HN -0.676 7.479 8.380 -0.376 0.000 0.491 111 G N 0.582 109.314 108.800 -0.114 0.000 2.956 111 G HA2 -0.347 3.598 3.960 -0.040 0.000 0.263 111 G HA3 -0.347 3.603 3.960 -0.018 0.000 0.263 111 G C -1.568 173.324 174.900 -0.013 0.000 1.090 111 G CA -0.168 44.906 45.100 -0.043 0.000 1.185 111 G HN -0.052 8.140 8.290 -0.164 0.000 0.566 112 V N 1.830 121.731 119.914 -0.021 0.000 2.417 112 V HA 0.200 4.357 4.120 0.061 0.000 0.291 112 V C -1.456 174.655 176.094 0.029 0.000 1.024 112 V CA -0.533 61.786 62.300 0.032 0.000 0.861 112 V CB 1.215 33.078 31.823 0.066 0.000 0.985 112 V HN 0.038 8.087 8.190 -0.053 0.109 0.436 113 T N 4.301 118.872 114.554 0.028 0.000 3.130 113 T HA 0.224 4.579 4.350 0.009 0.000 0.288 113 T C -1.470 173.224 174.700 -0.010 0.000 0.936 113 T CA -1.084 61.021 62.100 0.008 0.000 0.897 113 T CB 1.136 70.007 68.868 0.005 0.000 1.178 113 T HN 0.290 8.553 8.240 0.037 0.000 0.543 114 D N 2.172 122.577 120.400 0.008 0.000 2.593 114 D HA 0.620 5.377 4.640 -0.025 -0.131 0.251 114 D C -2.420 173.888 176.300 0.013 0.000 1.140 114 D CA 0.001 54.002 54.000 0.002 0.000 0.855 114 D CB 3.174 43.986 40.800 0.020 0.000 1.267 114 D HN -0.260 8.129 8.370 0.032 0.000 0.532 115 L N 5.018 126.230 121.223 -0.017 0.000 2.409 115 L HA 0.703 5.282 4.340 0.026 -0.223 0.262 115 L C -2.763 174.101 176.870 -0.010 0.000 0.992 115 L CA -1.115 53.717 54.840 -0.014 0.000 0.817 115 L CB 5.196 47.217 42.059 -0.062 0.000 1.350 115 L HN 1.095 9.299 8.230 -0.044 0.000 0.411 116 S N 2.679 118.376 115.700 -0.006 0.000 2.536 116 S HA 1.035 5.774 4.470 0.077 -0.223 0.287 116 S C -1.460 173.107 174.600 -0.056 0.000 1.101 116 S CA -1.599 56.617 58.200 0.027 0.000 0.950 116 S CB 2.969 66.197 63.200 0.046 0.000 1.056 116 S HN 1.107 9.297 8.310 -0.020 0.109 0.481 117 M N -3.894 115.707 119.600 0.003 0.000 2.578 117 M HA 0.856 5.317 4.480 -0.193 -0.097 0.276 117 M C -3.159 173.171 176.300 0.049 0.000 1.245 117 M CA -1.690 53.575 55.300 -0.057 0.000 0.871 117 M CB 3.338 35.912 32.600 -0.043 0.000 1.722 117 M HN 1.074 9.427 8.290 0.105 0.000 0.473 118 P HA 0.510 5.169 4.420 0.120 -0.167 0.276 118 P C -0.074 177.248 177.300 0.037 0.000 1.252 118 P CA -0.956 62.194 63.100 0.083 0.000 0.802 118 P CB 1.372 33.137 31.700 0.108 0.000 1.035 119 R N -0.416 120.061 120.500 -0.038 0.000 2.903 119 R HA -0.191 3.920 4.340 -0.382 0.000 0.315 119 R C 0.250 176.517 176.300 -0.056 0.000 1.219 119 R CA -0.482 55.494 56.100 -0.206 0.000 0.977 119 R CB -3.027 27.102 30.300 -0.285 0.000 1.042 119 R HN -0.283 7.986 8.270 -0.002 0.000 0.466 120 I N -3.189 117.429 120.570 0.080 0.000 3.378 120 I HA -0.142 4.104 4.170 0.126 0.000 0.284 120 I C 1.354 177.604 176.117 0.221 0.000 1.157 120 I CA 0.312 61.721 61.300 0.180 0.000 1.193 120 I CB 0.542 38.681 38.000 0.230 0.000 1.461 120 I HN -0.432 7.832 8.210 0.106 0.009 0.674 121 G N -0.977 107.928 108.800 0.175 0.000 4.024 121 G HA2 -0.354 3.674 3.960 0.113 0.000 0.206 121 G HA3 -0.354 3.715 3.960 0.181 0.000 0.206 121 G C 0.310 175.266 174.900 0.093 0.000 1.608 121 G CA 0.881 46.066 45.100 0.141 0.000 1.221 121 G HN -0.130 8.250 8.290 0.150 0.000 0.623 122 C N 0.478 119.829 119.300 0.084 0.000 5.885 122 C HA -0.397 4.094 4.460 0.053 0.000 0.328 122 C C 1.006 176.027 174.990 0.052 0.000 2.433 122 C CA 2.296 61.351 59.018 0.061 0.000 2.197 122 C CB -1.313 26.465 27.740 0.062 0.000 3.236 122 C HN -0.008 8.231 8.230 0.093 0.047 0.260 123 G N 0.091 108.921 108.800 0.049 0.000 3.943 123 G HA2 0.135 4.117 3.960 0.035 0.000 0.275 123 G HA3 0.135 4.117 3.960 0.037 0.000 0.275 123 G C -1.861 173.054 174.900 0.026 0.000 1.234 123 G CA -0.419 44.703 45.100 0.037 0.000 1.522 123 G HN 0.125 8.368 8.290 0.054 0.079 0.636 124 L N 0.760 122.005 121.223 0.037 0.000 2.356 124 L HA 0.004 4.349 4.340 0.007 0.000 0.282 124 L C -1.048 175.840 176.870 0.030 0.000 1.132 124 L CA 0.168 55.028 54.840 0.034 0.000 0.923 124 L CB -1.264 40.841 42.059 0.077 0.000 1.278 124 L HN -0.611 7.568 8.230 0.046 0.079 0.436 125 D N 4.161 124.570 120.400 0.016 0.000 3.099 125 D HA 0.002 4.659 4.640 0.027 0.000 0.291 125 D C 1.244 177.559 176.300 0.025 0.000 1.209 125 D CA 0.750 54.763 54.000 0.021 0.000 1.032 125 D CB 1.264 42.073 40.800 0.016 0.000 1.324 125 D HN 0.061 8.432 8.370 0.000 0.000 0.440 126 R N -0.351 120.159 120.500 0.017 0.000 2.119 126 R HA -0.086 4.281 4.340 0.047 0.000 0.222 126 R C -0.322 176.014 176.300 0.059 0.000 1.088 126 R CA 1.028 57.151 56.100 0.039 0.000 0.984 126 R CB 0.687 31.012 30.300 0.042 0.000 0.884 126 R HN 0.164 8.436 8.270 0.003 0.000 0.447 127 L N -5.717 115.502 121.223 -0.008 0.000 2.334 127 L HA 0.362 4.775 4.340 0.123 0.000 0.272 127 L C -0.943 175.941 176.870 0.025 0.000 1.020 127 L CA -1.218 53.604 54.840 -0.029 0.000 0.812 127 L CB 1.650 43.438 42.059 -0.452 0.000 1.264 127 L HN -0.679 7.509 8.230 -0.040 0.018 0.439 128 Q N 1.071 120.918 119.800 0.080 0.000 2.399 128 Q HA 0.247 4.658 4.340 0.118 0.000 0.276 128 Q C -0.420 175.666 176.000 0.143 0.000 1.098 128 Q CA -1.970 53.901 55.803 0.114 0.000 0.827 128 Q CB 3.486 32.289 28.738 0.108 0.000 1.386 128 Q HN 0.387 8.730 8.270 0.121 0.000 0.443 129 W N 4.351 125.672 121.300 0.034 0.000 2.335 129 W HA -0.303 4.387 4.660 0.050 0.000 0.311 129 W C 1.003 177.566 176.519 0.074 0.000 1.213 129 W CA 3.800 61.175 57.345 0.049 0.000 1.274 129 W CB 0.100 29.584 29.460 0.039 0.000 1.148 129 W HN 0.576 8.948 8.180 0.320 0.000 0.498 130 E N -2.536 117.673 120.200 0.014 0.000 2.110 130 E HA -0.449 3.814 4.350 -0.145 0.000 0.193 130 E C 2.057 178.586 176.600 -0.117 0.000 0.988 130 E CA 3.126 59.487 56.400 -0.066 0.000 0.804 130 E CB -1.646 28.081 29.700 0.045 0.000 0.745 130 E HN 0.483 8.940 8.360 0.162 0.000 0.458 131 N N -0.103 118.573 118.700 -0.040 0.000 2.244 131 N HA -0.170 4.568 4.740 -0.003 0.000 0.183 131 N C 2.373 177.883 175.510 -0.001 0.000 1.016 131 N CA 3.136 56.201 53.050 0.025 0.000 0.866 131 N CB -0.458 38.128 38.487 0.165 0.000 0.980 131 N HN -0.624 7.752 8.380 0.011 0.011 0.430 132 V N 1.219 121.038 119.914 -0.158 0.000 2.283 132 V HA -0.428 3.646 4.120 -0.076 0.000 0.243 132 V C 1.387 177.211 176.094 -0.449 0.000 1.039 132 V CA 4.265 66.392 62.300 -0.289 0.000 1.016 132 V CB -0.163 31.396 31.823 -0.439 0.000 0.650 132 V HN -0.362 7.582 8.190 -0.190 0.131 0.449 133 S N -0.373 114.874 115.700 -0.756 0.000 2.365 133 S HA -0.476 3.649 4.470 -0.573 0.000 0.225 133 S C 1.510 175.979 174.600 -0.219 0.000 1.039 133 S CA 3.813 61.684 58.200 -0.549 0.000 1.033 133 S CB -0.158 62.763 63.200 -0.465 0.000 0.887 133 S HN 0.446 8.034 8.310 -1.020 0.110 0.447 134 A N 0.555 123.282 122.820 -0.156 0.000 1.883 134 A HA -0.314 3.974 4.320 -0.053 0.000 0.217 134 A C 1.768 179.322 177.584 -0.050 0.000 1.186 134 A CA 3.085 55.079 52.037 -0.072 0.000 0.624 134 A CB -0.878 18.091 19.000 -0.053 0.000 0.822 134 A HN 0.036 8.074 8.150 -0.187 0.000 0.444 135 M N 0.024 119.595 119.600 -0.048 0.000 2.159 135 M HA -0.343 4.323 4.480 -0.012 -0.194 0.263 135 M C 2.287 178.590 176.300 0.005 0.000 1.063 135 M CA 3.461 58.754 55.300 -0.011 0.000 1.110 135 M CB 0.196 32.818 32.600 0.037 0.000 1.374 135 M HN -0.671 7.583 8.290 -0.061 0.000 0.411 136 I N -0.815 119.743 120.570 -0.019 0.000 2.286 136 I HA -0.595 3.644 4.170 0.115 0.000 0.248 136 I C 1.938 178.137 176.117 0.136 0.000 1.115 136 I CA 3.892 65.228 61.300 0.060 0.000 1.392 136 I CB -0.612 37.377 38.000 -0.017 0.000 1.065 136 I HN 0.419 8.498 8.210 -0.089 0.077 0.418 137 E N -0.166 120.056 120.200 0.037 0.000 2.031 137 E HA -0.412 3.959 4.350 0.035 0.000 0.193 137 E C 2.525 179.171 176.600 0.077 0.000 0.994 137 E CA 2.972 59.397 56.400 0.042 0.000 0.800 137 E CB -0.590 29.109 29.700 -0.002 0.000 0.752 137 E HN -0.022 8.236 8.360 -0.018 0.092 0.447 138 E N -1.127 119.096 120.200 0.039 0.000 2.160 138 E HA -0.272 4.088 4.350 0.016 0.000 0.195 138 E C 2.489 179.102 176.600 0.022 0.000 0.991 138 E CA 2.515 58.927 56.400 0.020 0.000 0.810 138 E CB -0.147 29.550 29.700 -0.004 0.000 0.742 138 E HN -0.082 8.223 8.360 0.019 0.066 0.466 139 V N -1.865 118.069 119.914 0.035 0.000 2.283 139 V HA -0.338 3.745 4.120 -0.062 0.000 0.243 139 V C 1.476 177.527 176.094 -0.073 0.000 1.039 139 V CA 3.747 66.020 62.300 -0.044 0.000 1.016 139 V CB 0.335 32.096 31.823 -0.105 0.000 0.650 139 V HN -0.054 8.151 8.190 0.066 0.024 0.449 140 F N -1.220 118.701 119.950 -0.049 0.000 2.113 140 F HA -0.250 4.247 4.527 -0.051 0.000 0.297 140 F C 1.686 177.462 175.800 -0.040 0.000 1.103 140 F CA 3.574 61.545 58.000 -0.049 0.000 1.248 140 F CB -0.054 38.913 39.000 -0.056 0.000 0.999 140 F HN -0.782 7.739 8.300 0.368 0.000 0.475 141 E N -2.018 118.274 120.200 0.154 0.000 3.964 141 E HA -0.580 3.810 4.350 0.067 0.000 0.257 141 E C 0.608 177.242 176.600 0.057 0.000 1.307 141 E CA 2.639 59.082 56.400 0.072 0.000 2.046 141 E CB -2.561 27.159 29.700 0.033 0.000 1.811 141 E HN 0.524 8.985 8.360 0.168 0.000 0.270 142 A N 1.834 124.678 122.820 0.041 0.000 2.016 142 A HA -0.000 4.333 4.320 0.022 0.000 0.217 142 A C 0.592 178.201 177.584 0.041 0.000 1.162 142 A CA 0.867 52.921 52.037 0.028 0.000 0.662 142 A CB 0.321 19.328 19.000 0.011 0.000 0.812 142 A HN 0.018 8.188 8.150 0.033 0.000 0.450 143 T N -1.836 112.762 114.554 0.073 0.000 2.899 143 T HA -0.058 4.327 4.350 0.057 0.000 0.295 143 T C -1.023 173.740 174.700 0.104 0.000 1.033 143 T CA -0.544 61.614 62.100 0.097 0.000 1.084 143 T CB 0.788 69.745 68.868 0.149 0.000 0.979 143 T HN -0.343 7.828 8.240 0.083 0.119 0.532 144 D N 2.796 123.234 120.400 0.063 0.000 2.438 144 D HA 0.186 4.823 4.640 -0.006 0.000 0.257 144 D C -1.944 174.348 176.300 -0.014 0.000 1.148 144 D CA -0.645 53.361 54.000 0.010 0.000 0.902 144 D CB 0.467 41.264 40.800 -0.004 0.000 1.062 144 D HN 0.161 8.565 8.370 0.057 0.000 0.518 145 I N 4.418 124.943 120.570 -0.075 0.000 2.389 145 I HA 0.186 4.469 4.170 -0.064 -0.151 0.288 145 I C -1.360 174.605 176.117 -0.254 0.000 0.999 145 I CA -1.051 60.171 61.300 -0.131 0.000 1.129 145 I CB 2.762 40.723 38.000 -0.065 0.000 1.288 145 I HN 0.093 8.234 8.210 -0.116 0.000 0.444 146 K N 6.617 126.921 120.400 -0.159 0.000 2.316 146 K HA 0.167 4.379 4.320 -0.180 0.000 0.289 146 K C -1.123 175.375 176.600 -0.171 0.000 1.070 146 K CA -1.704 54.490 56.287 -0.155 0.000 0.928 146 K CB -0.459 31.988 32.500 -0.088 0.000 1.039 146 K HN 0.778 8.857 8.250 -0.102 0.110 0.480 147 I N 7.446 127.882 120.570 -0.222 0.000 2.330 147 I HA 0.469 4.755 4.170 -0.154 -0.208 0.289 147 I C -1.046 174.983 176.117 -0.147 0.000 1.001 147 I CA -1.036 60.145 61.300 -0.198 0.000 1.193 147 I CB 1.429 39.260 38.000 -0.281 0.000 1.345 147 I HN 0.273 8.336 8.210 -0.244 0.000 0.461 148 T N 10.235 124.749 114.554 -0.067 0.000 2.756 148 T HA 0.355 4.752 4.350 -0.150 -0.136 0.290 148 T C -0.902 173.821 174.700 0.039 0.000 0.985 148 T CA -0.198 61.872 62.100 -0.050 0.000 0.955 148 T CB 0.535 69.429 68.868 0.043 0.000 0.930 148 T HN 1.084 9.192 8.240 -0.030 0.115 0.451 149 V N 7.924 127.799 119.914 -0.065 0.000 2.350 149 V HA 0.593 5.051 4.120 0.119 -0.266 0.276 149 V C -1.160 174.962 176.094 0.047 0.000 1.028 149 V CA -1.171 61.148 62.300 0.031 0.000 0.860 149 V CB 1.007 32.824 31.823 -0.010 0.000 0.990 149 V HN 1.223 9.171 8.190 -0.212 0.115 0.453 150 Y N 9.329 129.622 120.300 -0.013 0.000 2.308 150 Y HA 0.934 5.769 4.550 0.020 -0.273 0.329 150 Y C 0.032 175.932 175.900 0.000 0.000 1.111 150 Y CA -1.137 56.970 58.100 0.011 0.000 1.179 150 Y CB 1.950 40.429 38.460 0.031 0.000 1.201 150 Y HN 1.014 9.408 8.280 0.369 0.107 0.483 151 T N 0.078 114.704 114.554 0.120 0.000 2.812 151 T HA 0.377 4.747 4.350 0.033 0.000 0.282 151 T C -1.899 172.846 174.700 0.075 0.000 0.990 151 T CA -1.509 60.621 62.100 0.050 0.000 0.960 151 T CB 1.296 70.151 68.868 -0.022 0.000 0.948 151 T HN 0.953 9.142 8.240 0.086 0.103 0.438 152 L N 0.000 121.263 121.223 0.066 0.000 2.949 152 L HA 0.000 4.371 4.340 0.052 0.000 0.249 152 L CA 0.000 54.879 54.840 0.065 0.000 0.813 152 L CB 0.000 42.121 42.059 0.104 0.000 0.961 152 L HN 0.000 8.262 8.230 0.053 0.000 0.502