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 2yu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVRY FIMKSSNLRN LEISQQKGIW STTPSNERKL NRAFWESSIV DATA SEQUENCE YLVFSVQGSG HFQGFSRMSS EIGREKSQDW GSAGLGGVFK VEWIRKESLP DATA SEQUENCE FQFAHHLLNP WNDNKKVQIS RDGQELEPQV GEQLLQLWER L 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N -0.088 115.617 115.700 0.007 0.000 2.588 2 S HA 0.696 5.171 4.470 0.008 0.000 0.275 2 S C -1.890 172.715 174.600 0.009 0.000 1.130 2 S CA -0.250 57.955 58.200 0.008 0.000 0.855 2 S CB 2.280 65.485 63.200 0.008 0.000 1.116 2 S HN 0.431 8.745 8.310 0.007 0.000 0.472 3 S N 1.026 116.732 115.700 0.011 0.000 2.536 3 S HA 0.106 4.583 4.470 0.012 0.000 0.271 3 S C -0.734 173.874 174.600 0.014 0.000 1.134 3 S CA 0.068 58.275 58.200 0.013 0.000 0.897 3 S CB 1.133 64.341 63.200 0.013 0.000 1.094 3 S HN 0.236 8.553 8.310 0.010 0.000 0.473 4 G N 2.558 111.368 108.800 0.016 0.000 2.394 4 G HA2 0.211 4.181 3.960 0.017 0.000 0.298 4 G HA3 0.211 4.183 3.960 0.020 0.000 0.298 4 G C -0.377 174.536 174.900 0.022 0.000 1.087 4 G CA -0.177 44.934 45.100 0.019 0.000 1.035 4 G HN 0.082 8.382 8.290 0.016 0.000 0.420 5 S N 3.894 119.605 115.700 0.020 0.000 2.371 5 S HA -0.048 4.437 4.470 0.026 0.000 0.219 5 S C 0.435 175.050 174.600 0.025 0.000 1.040 5 S CA 0.757 58.971 58.200 0.023 0.000 0.958 5 S CB 0.518 63.729 63.200 0.019 0.000 0.860 5 S HN 0.290 8.610 8.310 0.017 0.000 0.487 6 S N 1.367 117.079 115.700 0.019 0.000 2.586 6 S HA 0.053 4.535 4.470 0.020 0.000 0.274 6 S C -1.016 173.594 174.600 0.016 0.000 1.281 6 S CA 0.167 58.376 58.200 0.015 0.000 1.035 6 S CB 0.609 63.812 63.200 0.004 0.000 0.962 6 S HN -0.228 8.091 8.310 0.015 0.000 0.512 7 G N 1.680 110.489 108.800 0.015 0.000 2.523 7 G HA2 0.073 4.041 3.960 0.013 0.000 0.291 7 G HA3 0.073 4.055 3.960 0.038 0.000 0.291 7 G C -2.580 172.321 174.900 0.003 0.000 1.450 7 G CA -0.403 44.708 45.100 0.019 0.000 0.790 7 G HN -0.015 8.282 8.290 0.013 0.000 0.496 8 V N -0.271 119.637 119.914 -0.009 0.000 2.775 8 V HA 0.202 4.443 4.120 -0.113 -0.189 0.299 8 V C -0.393 175.666 176.094 -0.058 0.000 1.062 8 V CA -1.285 60.955 62.300 -0.100 0.000 1.063 8 V CB 1.118 32.779 31.823 -0.271 0.000 0.994 8 V HN 0.096 8.300 8.190 0.023 0.000 0.483 9 R N 4.098 124.509 120.500 -0.149 0.000 2.705 9 R HA 0.233 4.560 4.340 -0.021 0.000 0.246 9 R C -1.107 174.922 176.300 -0.451 0.000 1.142 9 R CA -2.796 53.183 56.100 -0.201 0.000 1.114 9 R CB 1.997 32.127 30.300 -0.285 0.000 1.256 9 R HN -0.411 7.776 8.270 -0.138 0.000 0.536 10 Y N -3.602 116.305 120.300 -0.655 0.000 2.331 10 Y HA 0.639 5.312 4.550 -0.228 -0.260 0.326 10 Y C -1.351 174.118 175.900 -0.717 0.000 1.020 10 Y CA -1.618 56.190 58.100 -0.488 0.000 1.136 10 Y CB 2.132 40.384 38.460 -0.348 0.000 1.157 10 Y HN 0.064 8.015 8.280 -0.548 0.000 0.444 11 F N 0.888 120.836 119.950 -0.003 0.000 2.520 11 F HA 0.572 5.256 4.527 -0.008 -0.162 0.322 11 F C -0.739 175.019 175.800 -0.071 0.000 1.103 11 F CA -2.119 55.860 58.000 -0.036 0.000 0.926 11 F CB 3.590 42.552 39.000 -0.064 0.000 1.154 11 F HN 0.660 8.982 8.300 0.036 0.000 0.453 12 I N 3.314 123.964 120.570 0.134 0.000 2.312 12 I HA 0.121 4.460 4.170 0.043 -0.143 0.291 12 I C -1.054 175.097 176.117 0.058 0.000 1.031 12 I CA -1.103 60.248 61.300 0.084 0.000 1.293 12 I CB 0.050 38.129 38.000 0.133 0.000 1.403 12 I HN 0.144 8.453 8.210 0.166 0.000 0.484 13 M N 9.186 128.746 119.600 -0.067 0.000 2.114 13 M HA 0.365 4.892 4.480 0.079 0.000 0.332 13 M C -1.329 175.026 176.300 0.091 0.000 1.014 13 M CA -3.399 51.877 55.300 -0.041 0.000 0.956 13 M CB 0.022 32.417 32.600 -0.341 0.000 1.551 13 M HN 0.332 8.524 8.290 -0.164 0.000 0.427 14 K N 3.668 124.183 120.400 0.192 0.000 2.118 14 K HA 0.720 5.364 4.320 0.219 -0.193 0.267 14 K C 0.216 177.007 176.600 0.317 0.000 0.991 14 K CA -1.840 54.582 56.287 0.225 0.000 0.916 14 K CB 1.050 33.657 32.500 0.178 0.000 1.041 14 K HN 0.322 8.683 8.250 0.185 0.000 0.455 15 S N 1.670 117.553 115.700 0.305 0.000 2.605 15 S HA 0.224 4.969 4.470 0.458 0.000 0.308 15 S C 0.410 175.160 174.600 0.251 0.000 1.113 15 S CA -2.483 55.939 58.200 0.371 0.000 1.049 15 S CB 1.601 65.052 63.200 0.419 0.000 1.001 15 S HN 0.602 8.974 8.310 0.252 0.089 0.480 16 S N 7.585 123.415 115.700 0.217 0.000 2.368 16 S HA -0.285 4.263 4.470 0.130 0.000 0.226 16 S C -0.205 174.480 174.600 0.141 0.000 1.044 16 S CA 3.344 61.634 58.200 0.150 0.000 1.062 16 S CB 0.235 63.506 63.200 0.119 0.000 0.931 16 S HN 0.695 9.147 8.310 0.237 0.000 0.440 17 N N -2.611 116.187 118.700 0.163 0.000 2.653 17 N HA 0.124 4.931 4.740 0.112 0.000 0.294 17 N C -0.893 174.712 175.510 0.159 0.000 1.305 17 N CA -0.768 52.364 53.050 0.136 0.000 0.827 17 N CB 2.711 41.266 38.487 0.113 0.000 1.415 17 N HN -0.537 7.960 8.380 0.196 0.000 0.546 18 L N 1.135 122.427 121.223 0.115 0.000 2.102 18 L HA 0.076 4.489 4.340 0.122 0.000 0.202 18 L C 1.955 178.886 176.870 0.102 0.000 1.076 18 L CA 2.513 57.413 54.840 0.100 0.000 0.761 18 L CB -0.645 41.444 42.059 0.051 0.000 0.921 18 L HN 0.008 8.292 8.230 0.090 0.000 0.444 19 R N 0.378 120.928 120.500 0.083 0.000 2.136 19 R HA -0.368 3.990 4.340 0.030 0.000 0.242 19 R C 1.477 177.857 176.300 0.132 0.000 1.131 19 R CA 3.240 59.382 56.100 0.070 0.000 0.937 19 R CB -1.404 28.931 30.300 0.058 0.000 0.863 19 R HN 0.295 8.608 8.270 0.072 0.000 0.435 20 N N -4.137 114.693 118.700 0.218 0.000 2.133 20 N HA -0.349 4.608 4.740 0.362 0.000 0.193 20 N C 2.488 178.323 175.510 0.542 0.000 1.012 20 N CA 2.757 56.037 53.050 0.382 0.000 0.871 20 N CB -0.911 37.816 38.487 0.400 0.000 1.011 20 N HN 0.217 8.711 8.380 0.190 0.000 0.435 21 L N -0.907 120.559 121.223 0.405 0.000 2.109 21 L HA -0.176 4.486 4.340 0.536 0.000 0.207 21 L C 1.641 178.572 176.870 0.102 0.000 1.086 21 L CA 2.583 57.611 54.840 0.312 0.000 0.760 21 L CB -0.067 42.075 42.059 0.137 0.000 0.910 21 L HN 0.204 8.469 8.230 0.299 0.144 0.437 22 E N -0.111 120.097 120.200 0.014 0.000 2.114 22 E HA -0.428 3.794 4.350 -0.213 0.000 0.199 22 E C 2.527 179.055 176.600 -0.121 0.000 1.008 22 E CA 2.890 59.224 56.400 -0.110 0.000 0.810 22 E CB -1.066 28.582 29.700 -0.086 0.000 0.739 22 E HN 0.063 8.341 8.360 0.058 0.117 0.456 23 I N -1.485 119.041 120.570 -0.073 0.000 2.248 23 I HA -0.422 3.600 4.170 -0.246 0.000 0.248 23 I C 2.077 178.123 176.117 -0.119 0.000 1.107 23 I CA 3.282 64.453 61.300 -0.216 0.000 1.373 23 I CB -0.403 37.260 38.000 -0.561 0.000 1.055 23 I HN -0.558 7.647 8.210 0.008 0.009 0.418 24 S N -2.258 113.502 115.700 0.099 0.000 2.461 24 S HA -0.176 4.661 4.470 0.227 -0.231 0.228 24 S C 2.211 176.863 174.600 0.087 0.000 1.005 24 S CA 1.837 60.184 58.200 0.244 0.000 0.942 24 S CB -0.387 63.078 63.200 0.441 0.000 0.776 24 S HN -0.145 8.149 8.310 0.191 0.131 0.514 25 Q N 0.696 120.322 119.800 -0.289 0.000 2.302 25 Q HA -0.200 3.547 4.340 -0.988 0.000 0.202 25 Q C 1.592 177.408 176.000 -0.308 0.000 0.936 25 Q CA 2.633 58.069 55.803 -0.611 0.000 0.886 25 Q CB 0.313 28.612 28.738 -0.732 0.000 0.986 25 Q HN -0.101 7.844 8.270 -0.234 0.185 0.487 26 Q N -1.012 118.665 119.800 -0.205 0.000 2.263 26 Q HA -0.017 4.234 4.340 -0.148 0.000 0.196 26 Q C 2.217 178.151 176.000 -0.109 0.000 0.965 26 Q CA 1.467 57.179 55.803 -0.151 0.000 0.851 26 Q CB 0.452 29.100 28.738 -0.150 0.000 0.948 26 Q HN -0.182 7.873 8.270 -0.197 0.096 0.516 27 K N -2.115 118.213 120.400 -0.119 0.000 2.148 27 K HA -0.125 4.140 4.320 -0.093 0.000 0.204 27 K C 1.069 177.650 176.600 -0.032 0.000 1.050 27 K CA -0.145 56.083 56.287 -0.099 0.000 0.942 27 K CB 0.196 32.593 32.500 -0.172 0.000 0.724 27 K HN 0.021 8.089 8.250 -0.151 0.092 0.446 28 G N -0.878 107.930 108.800 0.013 0.000 2.171 28 G HA2 -0.394 3.830 3.960 0.170 0.000 0.238 28 G HA3 -0.394 3.604 3.960 0.063 0.000 0.238 28 G C -1.682 173.270 174.900 0.088 0.000 1.039 28 G CA 0.332 45.484 45.100 0.087 0.000 0.759 28 G HN -0.170 8.011 8.290 -0.004 0.107 0.501 29 I N -8.307 112.326 120.570 0.105 0.000 3.264 29 I HA 0.923 5.203 4.170 0.006 -0.106 0.315 29 I C -2.463 173.820 176.117 0.276 0.000 1.154 29 I CA -2.367 58.990 61.300 0.095 0.000 0.962 29 I CB 3.608 41.666 38.000 0.097 0.000 1.265 29 I HN -0.997 7.277 8.210 0.108 0.000 0.463 30 W N 0.120 121.287 121.300 -0.223 0.000 3.573 30 W HA 0.332 5.195 4.660 0.339 0.000 0.306 30 W C -2.696 173.569 176.519 -0.423 0.000 1.227 30 W CA -1.052 56.183 57.345 -0.182 0.000 1.212 30 W CB 4.212 33.520 29.460 -0.254 0.000 1.331 30 W HN 0.845 8.866 8.180 -0.264 0.000 0.524 31 S N 6.127 121.108 115.700 -1.198 0.000 2.596 31 S HA 0.344 4.608 4.470 -0.343 0.000 0.318 31 S C -0.511 173.514 174.600 -0.958 0.000 1.097 31 S CA -1.529 56.129 58.200 -0.903 0.000 1.080 31 S CB 1.033 63.593 63.200 -1.067 0.000 0.991 31 S HN 0.276 7.455 8.310 -1.884 0.000 0.471 32 T N 6.858 121.236 114.554 -0.293 0.000 2.938 32 T HA 0.253 4.458 4.350 -0.242 0.000 0.285 32 T C -0.934 173.700 174.700 -0.111 0.000 1.028 32 T CA -1.245 60.781 62.100 -0.124 0.000 1.005 32 T CB 2.107 71.094 68.868 0.197 0.000 1.157 32 T HN 0.066 8.334 8.240 0.048 0.000 0.550 33 T N 2.307 116.821 114.554 -0.068 0.000 2.946 33 T HA -0.000 4.294 4.350 -0.092 0.000 0.311 33 T C 0.533 175.194 174.700 -0.065 0.000 1.063 33 T CA -0.788 61.272 62.100 -0.067 0.000 1.139 33 T CB 0.930 69.777 68.868 -0.034 0.000 0.994 33 T HN 0.358 8.584 8.240 -0.023 0.000 0.547 34 P HA 0.087 4.761 4.420 -0.071 -0.297 0.239 34 P C -0.531 176.735 177.300 -0.058 0.000 1.184 34 P CA 0.871 63.934 63.100 -0.062 0.000 0.760 34 P CB 0.107 31.776 31.700 -0.050 0.000 0.884 35 S N -2.292 113.377 115.700 -0.050 0.000 2.517 35 S HA 0.040 4.486 4.470 -0.040 0.000 0.214 35 S C 0.135 174.704 174.600 -0.053 0.000 0.991 35 S CA 1.645 59.820 58.200 -0.041 0.000 0.906 35 S CB 0.591 63.777 63.200 -0.023 0.000 0.789 35 S HN -0.450 7.716 8.310 -0.047 0.115 0.513 36 N N -1.028 117.628 118.700 -0.074 0.000 2.194 36 N HA 0.242 4.922 4.740 -0.099 0.000 0.231 36 N C -0.029 175.359 175.510 -0.205 0.000 1.247 36 N CA -0.427 52.558 53.050 -0.109 0.000 0.884 36 N CB 1.064 39.513 38.487 -0.063 0.000 1.146 36 N HN -0.386 7.797 8.380 -0.072 0.153 0.516 37 E N 1.219 121.303 120.200 -0.193 0.000 2.051 37 E HA -0.354 3.785 4.350 -0.352 0.000 0.189 37 E C 1.298 177.700 176.600 -0.331 0.000 0.979 37 E CA 3.485 59.721 56.400 -0.273 0.000 0.803 37 E CB 0.062 29.648 29.700 -0.190 0.000 0.761 37 E HN -0.474 7.802 8.360 -0.139 0.000 0.451 38 R N -1.256 119.100 120.500 -0.240 0.000 2.206 38 R HA -0.456 3.735 4.340 -0.248 0.000 0.240 38 R C 1.528 177.617 176.300 -0.353 0.000 1.117 38 R CA 3.405 59.356 56.100 -0.249 0.000 0.915 38 R CB -0.567 29.642 30.300 -0.150 0.000 0.888 38 R HN 0.414 8.578 8.270 -0.177 0.000 0.432 39 K N -1.907 118.307 120.400 -0.310 0.000 2.015 39 K HA -0.363 3.831 4.320 -0.211 0.000 0.220 39 K C 2.323 178.608 176.600 -0.525 0.000 1.055 39 K CA 2.788 58.871 56.287 -0.339 0.000 0.951 39 K CB -1.299 31.007 32.500 -0.323 0.000 0.725 39 K HN -0.064 8.041 8.250 -0.243 0.000 0.449 40 L N -1.340 119.437 121.223 -0.743 0.000 2.064 40 L HA -0.478 3.389 4.340 -0.788 0.000 0.216 40 L C 2.695 179.201 176.870 -0.606 0.000 1.077 40 L CA 2.492 56.884 54.840 -0.746 0.000 0.766 40 L CB -0.819 40.749 42.059 -0.819 0.000 0.890 40 L HN -0.435 7.347 8.230 -0.746 0.000 0.435 41 N N -1.506 116.778 118.700 -0.693 0.000 2.081 41 N HA -0.216 4.048 4.740 -0.793 0.000 0.191 41 N C 2.086 176.586 175.510 -1.683 0.000 1.053 41 N CA 2.642 55.074 53.050 -1.029 0.000 0.846 41 N CB -0.706 37.249 38.487 -0.886 0.000 1.032 41 N HN -0.011 7.884 8.380 -0.622 0.112 0.431 42 R N 0.666 120.440 120.500 -1.210 0.000 2.097 42 R HA -0.369 3.486 4.340 -0.809 0.000 0.236 42 R C 2.172 178.240 176.300 -0.386 0.000 1.135 42 R CA 3.054 58.713 56.100 -0.734 0.000 0.934 42 R CB -0.337 29.784 30.300 -0.298 0.000 0.846 42 R HN 0.218 7.958 8.270 -0.882 0.000 0.431 43 A N -1.200 121.477 122.820 -0.240 0.000 1.903 43 A HA -0.331 4.000 4.320 0.018 0.000 0.219 43 A C 1.657 179.231 177.584 -0.017 0.000 1.191 43 A CA 2.993 55.011 52.037 -0.033 0.000 0.638 43 A CB -0.843 18.238 19.000 0.135 0.000 0.823 43 A HN 0.306 8.191 8.150 -0.277 0.099 0.451 44 F N -3.143 116.651 119.950 -0.261 0.000 2.250 44 F HA -0.277 4.218 4.527 -0.053 0.000 0.301 44 F C -0.016 175.853 175.800 0.115 0.000 1.077 44 F CA 2.877 60.806 58.000 -0.117 0.000 1.348 44 F CB 0.169 39.072 39.000 -0.162 0.000 1.040 44 F HN -0.757 7.445 8.300 -0.161 0.002 0.509 45 W N -4.666 116.621 121.300 -0.021 0.000 2.704 45 W HA -0.025 4.513 4.660 -0.204 0.000 0.266 45 W C 1.165 177.632 176.519 -0.087 0.000 1.266 45 W CA -1.089 56.201 57.345 -0.091 0.000 1.377 45 W CB 0.037 29.499 29.460 0.003 0.000 1.082 45 W HN -0.198 7.693 8.180 -0.195 0.172 0.608 46 E N -3.103 117.172 120.200 0.126 0.000 2.474 46 E HA 0.185 4.582 4.350 0.078 0.000 0.195 46 E C -0.444 176.168 176.600 0.021 0.000 1.039 46 E CA 0.370 56.812 56.400 0.071 0.000 0.881 46 E CB 1.076 30.818 29.700 0.070 0.000 0.970 46 E HN 0.111 8.309 8.360 0.080 0.210 0.486 47 S N -2.405 113.284 115.700 -0.019 0.000 2.599 47 S HA 0.463 4.917 4.470 -0.026 0.000 0.287 47 S C -0.660 173.867 174.600 -0.121 0.000 1.105 47 S CA -1.415 56.758 58.200 -0.045 0.000 0.899 47 S CB 2.515 65.705 63.200 -0.017 0.000 1.100 47 S HN -0.386 7.837 8.310 -0.031 0.067 0.482 48 S N 2.210 117.847 115.700 -0.105 0.000 2.368 48 S HA -0.128 4.251 4.470 -0.151 0.000 0.224 48 S C -0.473 174.023 174.600 -0.173 0.000 1.029 48 S CA 2.505 60.626 58.200 -0.133 0.000 0.988 48 S CB 0.421 63.573 63.200 -0.081 0.000 0.838 48 S HN 0.310 8.578 8.310 -0.070 0.000 0.462 49 I N -5.735 114.737 120.570 -0.164 0.000 3.191 49 I HA 0.086 4.215 4.170 -0.068 0.000 0.313 49 I C -2.427 173.581 176.117 -0.181 0.000 1.193 49 I CA -1.161 60.028 61.300 -0.184 0.000 0.968 49 I CB 3.539 41.321 38.000 -0.363 0.000 1.262 49 I HN -0.731 7.391 8.210 -0.147 0.000 0.456 50 V N 0.754 120.584 119.914 -0.140 0.000 2.398 50 V HA 0.218 4.280 4.120 -0.096 0.000 0.282 50 V C -1.527 174.473 176.094 -0.156 0.000 1.014 50 V CA -0.184 62.078 62.300 -0.064 0.000 0.838 50 V CB 1.801 33.724 31.823 0.168 0.000 1.018 50 V HN 0.463 8.593 8.190 -0.099 0.000 0.432 51 Y N 7.482 127.639 120.300 -0.238 0.000 2.393 51 Y HA -0.005 4.490 4.550 -0.092 0.000 0.338 51 Y C -1.394 174.411 175.900 -0.158 0.000 1.029 51 Y CA -0.408 57.520 58.100 -0.288 0.000 1.239 51 Y CB 0.316 38.306 38.460 -0.785 0.000 1.170 51 Y HN 0.374 8.372 8.280 -0.471 0.000 0.515 52 L N 3.529 124.815 121.223 0.105 0.000 2.345 52 L HA 0.529 5.035 4.340 -0.030 -0.184 0.274 52 L C -0.361 176.365 176.870 -0.240 0.000 0.999 52 L CA -1.223 53.552 54.840 -0.109 0.000 0.849 52 L CB 1.366 43.269 42.059 -0.259 0.000 1.220 52 L HN 0.429 8.672 8.230 0.199 0.107 0.422 53 V N 4.953 124.778 119.914 -0.148 0.000 2.387 53 V HA -0.007 4.285 4.120 0.070 -0.129 0.260 53 V C -0.466 175.578 176.094 -0.083 0.000 1.054 53 V CA 0.508 62.784 62.300 -0.040 0.000 0.967 53 V CB -0.363 31.449 31.823 -0.020 0.000 1.036 53 V HN 0.033 8.172 8.190 -0.086 0.000 0.481 54 F N 8.987 128.940 119.950 0.006 0.000 2.384 54 F HA 0.635 5.370 4.527 -0.022 -0.221 0.338 54 F C -0.356 175.580 175.800 0.227 0.000 1.103 54 F CA -0.137 57.865 58.000 0.002 0.000 1.157 54 F CB 1.886 40.770 39.000 -0.194 0.000 1.167 54 F HN -0.092 8.400 8.300 0.321 0.000 0.529 55 S N -0.762 115.158 115.700 0.367 0.000 2.543 55 S HA 0.221 4.966 4.470 0.330 -0.077 0.271 55 S C -2.071 172.667 174.600 0.230 0.000 1.148 55 S CA -0.979 57.410 58.200 0.315 0.000 0.914 55 S CB 2.575 65.959 63.200 0.306 0.000 1.096 55 S HN 0.385 8.873 8.310 0.297 0.000 0.471 56 V N 6.564 126.587 119.914 0.181 0.000 2.432 56 V HA 0.172 4.606 4.120 0.190 -0.200 0.271 56 V C 1.271 177.442 176.094 0.129 0.000 1.046 56 V CA -1.013 61.383 62.300 0.159 0.000 0.945 56 V CB 0.062 31.963 31.823 0.131 0.000 0.992 56 V HN 0.388 8.675 8.190 0.162 0.000 0.471 57 Q N 9.657 129.537 119.800 0.133 0.000 2.082 57 Q HA -0.405 4.001 4.340 0.109 0.000 0.211 57 Q C 0.607 176.664 176.000 0.094 0.000 1.002 57 Q CA 3.072 58.940 55.803 0.109 0.000 0.868 57 Q CB 0.269 29.067 28.738 0.100 0.000 0.931 57 Q HN 0.477 8.732 8.270 0.152 0.106 0.414 58 G N -1.218 107.633 108.800 0.086 0.000 2.705 58 G HA2 -0.222 3.777 3.960 0.065 0.000 0.214 58 G HA3 -0.222 3.776 3.960 0.063 0.000 0.214 58 G C -0.362 174.582 174.900 0.073 0.000 1.321 58 G CA 0.099 45.241 45.100 0.071 0.000 0.826 58 G HN 0.023 8.371 8.290 0.092 -0.003 0.595 59 S N 0.631 116.367 115.700 0.059 0.000 2.715 59 S HA -0.170 4.318 4.470 0.030 0.000 0.318 59 S C 0.830 175.472 174.600 0.070 0.000 1.242 59 S CA 1.104 59.330 58.200 0.043 0.000 1.044 59 S CB 0.864 64.075 63.200 0.018 0.000 0.760 59 S HN -0.252 8.092 8.310 0.057 0.000 0.501 60 G N 1.260 110.129 108.800 0.113 0.000 3.379 60 G HA2 0.004 4.178 3.960 0.357 0.000 0.253 60 G HA3 0.004 4.131 3.960 0.279 0.000 0.253 60 G C -1.681 173.003 174.900 -0.358 0.000 1.262 60 G CA -0.110 45.104 45.100 0.189 0.000 0.959 60 G HN 0.274 8.627 8.290 0.105 0.000 0.524 61 H N -2.339 116.364 119.070 -0.612 0.000 2.907 61 H HA 0.419 4.239 4.556 -1.343 -0.070 0.361 61 H C -1.100 173.879 175.328 -0.582 0.000 1.194 61 H CA -1.145 54.428 56.048 -0.791 0.000 1.152 61 H CB 4.246 33.794 29.762 -0.356 0.000 1.867 61 H HN -0.672 7.440 8.280 -0.088 0.115 0.561 62 F N 0.952 120.819 119.950 -0.138 0.000 2.375 62 F HA 0.148 4.784 4.527 0.182 0.000 0.362 62 F C 1.131 177.158 175.800 0.379 0.000 1.129 62 F CA -0.593 57.525 58.000 0.197 0.000 1.154 62 F CB -0.051 39.177 39.000 0.380 0.000 1.205 62 F HN -0.140 8.080 8.300 -0.134 0.000 0.513 63 Q N 3.882 123.961 119.800 0.466 0.000 2.389 63 Q HA -0.315 4.202 4.340 0.294 0.000 0.213 63 Q C 0.398 176.689 176.000 0.485 0.000 0.989 63 Q CA 1.893 57.932 55.803 0.393 0.000 0.891 63 Q CB 0.199 29.142 28.738 0.341 0.000 0.923 63 Q HN 0.715 9.220 8.270 0.391 0.000 0.455 64 G N -4.928 104.209 108.800 0.560 0.000 2.265 64 G HA2 -0.160 3.767 3.960 -0.056 0.000 0.246 64 G HA3 -0.160 4.059 3.960 0.179 -0.152 0.246 64 G C -3.083 171.828 174.900 0.017 0.000 1.299 64 G CA -0.557 44.649 45.100 0.178 0.000 1.117 64 G HN -0.635 8.008 8.290 0.699 0.067 0.485 65 F N -3.424 116.301 119.950 -0.376 0.000 2.678 65 F HA 0.780 5.398 4.527 -0.129 -0.168 0.308 65 F C -2.918 172.649 175.800 -0.388 0.000 1.118 65 F CA -1.772 56.029 58.000 -0.332 0.000 0.959 65 F CB 3.387 42.119 39.000 -0.447 0.000 1.305 65 F HN -0.503 7.448 8.300 -0.581 0.000 0.443 66 S N 0.631 116.203 115.700 -0.214 0.000 2.548 66 S HA 0.712 5.017 4.470 -0.492 -0.131 0.276 66 S C -1.126 173.506 174.600 0.053 0.000 1.129 66 S CA -0.782 57.200 58.200 -0.362 0.000 0.931 66 S CB 3.799 66.432 63.200 -0.947 0.000 1.068 66 S HN 0.408 8.675 8.310 0.103 0.105 0.480 67 R N 2.999 123.556 120.500 0.094 0.000 2.265 67 R HA 0.464 5.075 4.340 0.060 -0.236 0.314 67 R C 0.144 176.470 176.300 0.044 0.000 1.053 67 R CA -1.488 54.651 56.100 0.065 0.000 0.931 67 R CB 0.650 30.939 30.300 -0.018 0.000 1.024 67 R HN 0.543 8.832 8.270 0.032 0.000 0.457 68 M N 6.276 125.915 119.600 0.065 0.000 2.255 68 M HA -0.300 4.245 4.480 0.107 0.000 0.356 68 M C -0.725 175.595 176.300 0.033 0.000 1.338 68 M CA 2.531 57.851 55.300 0.033 0.000 0.962 68 M CB 0.702 33.232 32.600 -0.116 0.000 1.877 68 M HN 0.605 8.824 8.290 0.056 0.105 0.463 69 S N 5.711 121.401 115.700 -0.016 0.000 2.539 69 S HA 0.154 4.755 4.470 0.217 0.000 0.226 69 S C -0.184 174.426 174.600 0.017 0.000 1.054 69 S CA 0.100 58.349 58.200 0.080 0.000 0.910 69 S CB 1.300 64.550 63.200 0.084 0.000 0.818 69 S HN 0.306 8.616 8.310 0.000 0.000 0.490 70 S N -0.650 114.943 115.700 -0.177 0.000 2.595 70 S HA 0.244 4.704 4.470 -0.017 0.000 0.281 70 S C -2.141 172.284 174.600 -0.291 0.000 1.117 70 S CA -0.944 57.180 58.200 -0.128 0.000 0.873 70 S CB 2.063 65.294 63.200 0.052 0.000 1.108 70 S HN -0.725 7.500 8.310 -0.142 0.000 0.477 71 E N 0.652 120.811 120.200 -0.068 0.000 2.376 71 E HA -0.026 4.216 4.350 -0.180 0.000 0.254 71 E C -0.920 175.728 176.600 0.081 0.000 1.213 71 E CA -0.598 55.829 56.400 0.045 0.000 0.945 71 E CB 0.868 30.832 29.700 0.439 0.000 1.057 71 E HN 0.106 8.521 8.360 0.092 0.000 0.479 72 I N -1.003 119.588 120.570 0.036 0.000 2.353 72 I HA -0.055 4.390 4.170 0.195 -0.157 0.293 72 I C 0.775 176.958 176.117 0.110 0.000 0.992 72 I CA 0.356 61.696 61.300 0.067 0.000 1.268 72 I CB 0.566 38.501 38.000 -0.108 0.000 1.387 72 I HN 0.105 8.324 8.210 0.014 0.000 0.478 73 G N 6.754 115.626 108.800 0.119 0.000 1.929 73 G HA2 -0.233 3.773 3.960 0.077 0.000 0.219 73 G HA3 -0.233 3.785 3.960 0.095 0.000 0.219 73 G C 0.135 175.089 174.900 0.089 0.000 2.200 73 G CA 0.208 45.364 45.100 0.094 0.000 1.552 73 G HN -0.229 8.151 8.290 0.149 0.000 0.498 74 R N 4.017 124.568 120.500 0.086 0.000 2.178 74 R HA -0.330 4.044 4.340 0.057 0.000 0.257 74 R C -0.111 176.234 176.300 0.075 0.000 1.163 74 R CA 2.164 58.306 56.100 0.070 0.000 0.981 74 R CB -0.161 30.179 30.300 0.066 0.000 0.878 74 R HN 0.234 8.560 8.270 0.094 0.000 0.454 75 E N -1.735 118.522 120.200 0.096 0.000 2.289 75 E HA 0.014 4.412 4.350 0.080 0.000 0.278 75 E C -1.364 175.298 176.600 0.103 0.000 1.032 75 E CA -0.144 56.315 56.400 0.099 0.000 0.854 75 E CB 0.356 30.129 29.700 0.121 0.000 1.046 75 E HN 0.015 8.423 8.360 0.112 0.019 0.409 76 K N 1.292 121.746 120.400 0.090 0.000 2.469 76 K HA 0.290 4.683 4.320 0.121 0.000 0.254 76 K C -1.457 175.203 176.600 0.101 0.000 0.939 76 K CA -1.011 55.336 56.287 0.099 0.000 0.812 76 K CB 2.948 35.492 32.500 0.074 0.000 1.301 76 K HN 0.166 8.461 8.250 0.075 0.000 0.433 77 S N 0.971 116.763 115.700 0.153 0.000 2.740 77 S HA 0.330 4.819 4.470 0.032 0.000 0.300 77 S C -0.683 173.980 174.600 0.105 0.000 1.147 77 S CA -0.340 57.920 58.200 0.100 0.000 0.871 77 S CB 1.097 64.347 63.200 0.085 0.000 1.173 77 S HN -0.054 8.378 8.310 0.205 0.000 0.510 78 Q N 0.610 120.397 119.800 -0.022 0.000 2.652 78 Q HA 0.202 4.594 4.340 0.087 0.000 0.211 78 Q C -0.682 175.276 176.000 -0.071 0.000 0.858 78 Q CA 0.330 56.134 55.803 0.003 0.000 0.895 78 Q CB 0.998 29.721 28.738 -0.025 0.000 1.194 78 Q HN 0.430 8.628 8.270 -0.120 0.000 0.645 79 D N 0.273 120.526 120.400 -0.244 0.000 2.520 79 D HA -0.140 4.414 4.640 -0.143 0.000 0.243 79 D C -0.878 175.098 176.300 -0.540 0.000 1.160 79 D CA 2.122 55.936 54.000 -0.310 0.000 0.877 79 D CB 0.088 40.681 40.800 -0.345 0.000 1.150 79 D HN -0.008 8.223 8.370 -0.232 0.000 0.494 80 W N -0.136 121.144 121.300 -0.033 0.000 3.064 80 W HA -0.011 4.622 4.660 -0.045 0.000 0.328 80 W C -0.218 176.282 176.519 -0.032 0.000 1.210 80 W CA -0.348 56.969 57.345 -0.047 0.000 1.178 80 W CB 2.178 31.592 29.460 -0.077 0.000 1.416 80 W HN -0.320 7.887 8.180 0.044 0.000 0.568 81 G N -0.341 108.671 108.800 0.353 0.000 2.510 81 G HA2 -0.002 4.042 3.960 0.139 0.000 0.212 81 G HA3 -0.002 4.205 3.960 0.169 -0.145 0.212 81 G C -0.705 174.256 174.900 0.101 0.000 1.151 81 G CA 0.643 45.848 45.100 0.176 0.000 0.817 81 G HN -0.006 8.590 8.290 0.511 0.000 0.534 82 S N 1.894 117.622 115.700 0.047 0.000 2.461 82 S HA 0.144 4.616 4.470 0.004 0.000 0.322 82 S C -0.354 174.212 174.600 -0.057 0.000 1.063 82 S CA -0.957 57.228 58.200 -0.024 0.000 1.120 82 S CB 1.090 64.243 63.200 -0.077 0.000 0.968 82 S HN -0.289 8.046 8.310 0.042 0.000 0.467 83 A N 5.080 127.891 122.820 -0.014 0.000 1.978 83 A HA -0.212 4.112 4.320 0.007 0.000 0.220 83 A C 1.034 178.582 177.584 -0.060 0.000 1.170 83 A CA 1.728 53.756 52.037 -0.015 0.000 0.636 83 A CB 0.013 19.017 19.000 0.006 0.000 0.810 83 A HN 0.654 8.807 8.150 0.005 0.000 0.448 84 G N -2.153 106.606 108.800 -0.068 0.000 2.764 84 G HA2 -0.034 3.890 3.960 -0.059 0.000 0.278 84 G HA3 -0.034 3.886 3.960 -0.066 0.000 0.278 84 G C -1.137 173.684 174.900 -0.131 0.000 0.686 84 G CA 0.308 45.361 45.100 -0.078 0.000 2.105 84 G HN -0.036 8.199 8.290 -0.054 0.023 0.562 85 L N 0.428 121.564 121.223 -0.144 0.000 2.341 85 L HA 0.269 4.484 4.340 -0.208 0.000 0.254 85 L C -0.901 175.893 176.870 -0.128 0.000 1.040 85 L CA -0.811 53.908 54.840 -0.202 0.000 0.837 85 L CB 3.447 45.291 42.059 -0.358 0.000 1.425 85 L HN -0.144 7.985 8.230 -0.107 0.037 0.414 86 G N 0.142 108.869 108.800 -0.121 0.000 3.148 86 G HA2 0.118 4.051 3.960 -0.046 0.000 0.300 86 G HA3 0.118 4.047 3.960 -0.052 0.000 0.300 86 G C -2.106 172.770 174.900 -0.040 0.000 2.403 86 G CA 0.545 45.607 45.100 -0.062 0.000 0.763 86 G HN 0.371 8.566 8.290 -0.159 0.000 0.371 87 G N 2.142 110.934 108.800 -0.014 0.000 2.730 87 G HA2 -0.201 3.793 3.960 0.057 0.000 0.644 87 G HA3 -0.201 3.775 3.960 0.028 0.000 0.644 87 G C -1.625 173.338 174.900 0.106 0.000 1.168 87 G CA -0.668 44.456 45.100 0.040 0.000 1.240 87 G HN -0.482 7.797 8.290 -0.019 0.000 0.551 88 V N 2.738 122.733 119.914 0.135 0.000 2.617 88 V HA 0.485 4.818 4.120 0.143 -0.126 0.298 88 V C -0.973 175.299 176.094 0.298 0.000 1.048 88 V CA -1.205 61.201 62.300 0.178 0.000 0.964 88 V CB 1.710 33.633 31.823 0.165 0.000 1.004 88 V HN -0.568 7.689 8.190 0.111 0.000 0.466 89 F N 1.794 121.797 119.950 0.088 0.000 2.643 89 F HA 0.598 5.150 4.527 0.042 0.000 0.314 89 F C -2.218 173.647 175.800 0.108 0.000 1.096 89 F CA -2.931 55.105 58.000 0.059 0.000 0.953 89 F CB 2.549 41.542 39.000 -0.012 0.000 1.345 89 F HN 0.442 8.642 8.300 -0.167 0.000 0.468 90 K N -0.455 120.016 120.400 0.118 0.000 2.102 90 K HA 0.470 4.954 4.320 0.010 -0.158 0.244 90 K C -0.205 176.423 176.600 0.047 0.000 1.021 90 K CA -0.110 56.203 56.287 0.044 0.000 0.913 90 K CB 1.453 33.991 32.500 0.064 0.000 1.062 90 K HN 0.527 8.890 8.250 0.188 0.000 0.485 91 V N -5.669 114.255 119.914 0.017 0.000 2.852 91 V HA 0.262 4.509 4.120 0.032 -0.108 0.300 91 V C -2.057 174.000 176.094 -0.062 0.000 1.205 91 V CA -2.070 60.215 62.300 -0.026 0.000 0.940 91 V CB 2.561 34.311 31.823 -0.122 0.000 1.047 91 V HN -0.061 8.148 8.190 0.032 0.000 0.429 92 E N 5.651 125.813 120.200 -0.063 0.000 2.089 92 E HA 0.215 4.587 4.350 0.036 0.000 0.284 92 E C -1.408 175.103 176.600 -0.149 0.000 1.023 92 E CA -2.238 54.143 56.400 -0.032 0.000 0.819 92 E CB 0.569 30.280 29.700 0.020 0.000 1.076 92 E HN 0.388 8.609 8.360 -0.035 0.118 0.396 93 W N 5.387 126.598 121.300 -0.149 0.000 2.345 93 W HA -0.075 4.389 4.660 -0.327 0.000 0.308 93 W C -0.303 176.033 176.519 -0.304 0.000 1.273 93 W CA 1.196 58.383 57.345 -0.263 0.000 1.243 93 W CB 0.091 29.404 29.460 -0.246 0.000 1.260 93 W HN 0.293 8.605 8.180 0.220 0.000 0.509 94 I N 2.939 123.298 120.570 -0.351 0.000 2.900 94 I HA 0.056 4.131 4.170 -0.159 0.000 0.251 94 I C 0.219 176.149 176.117 -0.311 0.000 1.102 94 I CA 0.321 61.394 61.300 -0.379 0.000 1.457 94 I CB 1.487 39.110 38.000 -0.628 0.000 1.285 94 I HN -0.322 7.493 8.210 -0.659 0.000 0.459 95 R N -0.922 119.259 120.500 -0.532 0.000 2.494 95 R HA 0.313 4.583 4.340 -0.116 0.000 0.305 95 R C -0.944 175.283 176.300 -0.123 0.000 0.959 95 R CA -1.605 54.321 56.100 -0.289 0.000 0.864 95 R CB 0.614 30.649 30.300 -0.441 0.000 1.159 95 R HN -0.503 7.163 8.270 -1.007 0.000 0.446 96 K N 1.385 121.784 120.400 -0.001 0.000 2.414 96 K HA 0.245 4.598 4.320 0.055 0.000 0.204 96 K C -0.454 176.203 176.600 0.095 0.000 1.026 96 K CA -0.526 55.767 56.287 0.011 0.000 1.108 96 K CB 1.045 33.468 32.500 -0.129 0.000 0.855 96 K HN 0.413 8.666 8.250 0.006 0.000 0.517 97 E N 0.575 120.906 120.200 0.218 0.000 2.301 97 E HA 0.038 4.467 4.350 0.133 0.000 0.275 97 E C -1.211 175.613 176.600 0.374 0.000 1.030 97 E CA -0.735 55.815 56.400 0.250 0.000 0.852 97 E CB 1.466 31.318 29.700 0.254 0.000 1.060 97 E HN -0.614 7.821 8.360 0.234 0.065 0.401 98 S N 4.466 120.278 115.700 0.187 0.000 2.448 98 S HA 0.004 4.809 4.470 0.295 -0.158 0.279 98 S C -0.449 174.207 174.600 0.093 0.000 1.195 98 S CA -0.461 57.846 58.200 0.178 0.000 1.051 98 S CB 0.401 63.615 63.200 0.024 0.000 0.948 98 S HN 0.288 8.657 8.310 0.098 0.000 0.493 99 L N 8.284 129.489 121.223 -0.030 0.000 2.275 99 L HA 0.623 4.638 4.340 -0.542 0.000 0.288 99 L C -2.313 174.249 176.870 -0.513 0.000 1.046 99 L CA -3.536 51.017 54.840 -0.478 0.000 0.805 99 L CB 2.344 43.721 42.059 -1.137 0.000 1.193 99 L HN -0.201 8.124 8.230 0.159 0.000 0.426 100 P HA 0.154 3.184 4.420 -2.316 0.000 0.271 100 P C 0.820 177.853 177.300 -0.445 0.000 1.220 100 P CA -0.617 61.934 63.100 -0.914 0.000 0.768 100 P CB 0.341 31.881 31.700 -0.268 0.000 0.848 101 F N 4.987 124.684 119.950 -0.422 0.000 2.115 101 F HA -0.550 3.946 4.527 -0.051 0.000 0.300 101 F C 2.109 177.924 175.800 0.025 0.000 1.092 101 F CA 4.120 62.024 58.000 -0.160 0.000 1.245 101 F CB -0.753 38.099 39.000 -0.247 0.000 0.995 101 F HN -0.030 7.675 8.300 -0.992 0.000 0.481 102 Q N -0.798 119.152 119.800 0.251 0.000 2.224 102 Q HA -0.467 4.092 4.340 0.366 0.000 0.213 102 Q C 2.320 178.541 176.000 0.369 0.000 0.998 102 Q CA 3.139 59.134 55.803 0.321 0.000 0.895 102 Q CB -0.317 28.586 28.738 0.275 0.000 0.926 102 Q HN 0.066 8.424 8.270 0.156 0.006 0.417 103 F N -0.447 119.555 119.950 0.087 0.000 2.113 103 F HA -0.256 4.319 4.527 0.081 0.000 0.297 103 F C 0.738 176.669 175.800 0.218 0.000 1.103 103 F CA 2.999 61.051 58.000 0.086 0.000 1.248 103 F CB -0.055 38.917 39.000 -0.046 0.000 0.999 103 F HN 0.179 8.670 8.300 0.550 0.139 0.475 104 A N -4.755 118.282 122.820 0.361 0.000 2.370 104 A HA -0.108 4.243 4.320 0.051 0.000 0.238 104 A C -0.168 177.529 177.584 0.188 0.000 1.289 104 A CA -0.120 52.033 52.037 0.194 0.000 0.885 104 A CB -0.868 18.252 19.000 0.201 0.000 0.961 104 A HN -0.161 8.125 8.150 0.367 0.084 0.499 105 H N -0.104 119.076 119.070 0.183 0.000 2.457 105 H HA -0.200 4.397 4.556 0.069 0.000 0.294 105 H C 0.665 176.036 175.328 0.072 0.000 1.064 105 H CA 2.283 58.397 56.048 0.111 0.000 1.330 105 H CB 0.109 29.942 29.762 0.118 0.000 1.395 105 H HN -0.405 7.921 8.280 0.436 0.216 0.541 106 H N -4.389 114.755 119.070 0.123 0.000 2.448 106 H HA -0.054 4.491 4.556 -0.019 0.000 0.292 106 H C -0.081 175.263 175.328 0.027 0.000 1.035 106 H CA 0.452 56.511 56.048 0.019 0.000 1.349 106 H CB 0.051 29.796 29.762 -0.029 0.000 1.425 106 H HN -0.424 8.119 8.280 0.486 0.029 0.539 107 L N 0.545 121.363 121.223 -0.675 0.000 2.426 107 L HA -0.048 4.051 4.340 -0.402 0.000 0.271 107 L C -0.800 175.968 176.870 -0.170 0.000 1.169 107 L CA 0.268 54.836 54.840 -0.454 0.000 0.836 107 L CB 0.312 42.088 42.059 -0.471 0.000 1.112 107 L HN -0.339 7.277 8.230 -0.864 0.096 0.465 108 L N 1.013 122.160 121.223 -0.127 0.000 2.301 108 L HA 0.085 4.485 4.340 -0.047 -0.088 0.249 108 L C -1.301 175.523 176.870 -0.076 0.000 1.069 108 L CA -1.410 53.391 54.840 -0.065 0.000 0.865 108 L CB 3.736 45.778 42.059 -0.029 0.000 1.467 108 L HN -0.228 7.914 8.230 -0.147 0.000 0.419 109 N N -1.064 117.614 118.700 -0.037 0.000 2.623 109 N HA 0.547 5.231 4.740 -0.093 0.000 0.256 109 N C -1.755 173.787 175.510 0.055 0.000 1.045 109 N CA -3.173 49.858 53.050 -0.031 0.000 0.863 109 N CB 1.649 40.123 38.487 -0.023 0.000 1.182 109 N HN -0.047 8.214 8.380 -0.014 0.111 0.523 110 P HA -0.020 4.456 4.420 0.093 0.000 0.239 110 P C -1.012 176.452 177.300 0.273 0.000 1.184 110 P CA 0.920 64.106 63.100 0.143 0.000 0.760 110 P CB 0.069 31.845 31.700 0.128 0.000 0.884 111 W N -2.957 118.325 121.300 -0.029 0.000 2.737 111 W HA 0.027 4.675 4.660 -0.021 0.000 0.262 111 W C -0.582 175.929 176.519 -0.013 0.000 1.282 111 W CA -0.110 57.221 57.345 -0.023 0.000 1.386 111 W CB 0.192 29.635 29.460 -0.028 0.000 1.099 111 W HN -0.329 7.930 8.180 0.325 0.116 0.621 112 N N -0.859 117.960 118.700 0.199 0.000 2.727 112 N HA 0.074 4.865 4.740 0.085 0.000 0.252 112 N C -1.241 174.310 175.510 0.070 0.000 1.283 112 N CA -0.451 52.665 53.050 0.110 0.000 0.782 112 N CB 0.423 38.976 38.487 0.110 0.000 1.199 112 N HN -0.566 7.903 8.380 0.198 0.031 0.520 113 D N 0.407 120.838 120.400 0.051 0.000 2.708 113 D HA -0.346 4.310 4.640 0.027 0.000 0.236 113 D C -1.066 175.255 176.300 0.035 0.000 1.146 113 D CA 1.280 55.300 54.000 0.034 0.000 0.662 113 D CB -1.024 39.791 40.800 0.024 0.000 1.059 113 D HN 0.396 8.794 8.370 0.048 0.000 0.428 114 N N -8.316 110.413 118.700 0.048 0.000 2.701 114 N HA -0.480 4.427 4.740 0.047 -0.139 0.257 114 N C -0.968 174.557 175.510 0.025 0.000 0.969 114 N CA 1.330 54.402 53.050 0.038 0.000 0.786 114 N CB -0.959 37.545 38.487 0.028 0.000 0.917 114 N HN -0.043 8.370 8.380 0.064 0.006 0.541 115 K N -1.510 118.907 120.400 0.027 0.000 2.143 115 K HA 0.116 4.443 4.320 0.012 0.000 0.272 115 K C 0.228 176.831 176.600 0.005 0.000 1.001 115 K CA -2.145 54.151 56.287 0.015 0.000 0.915 115 K CB 1.421 33.931 32.500 0.017 0.000 1.047 115 K HN -0.747 7.525 8.250 0.041 0.002 0.458 116 K N 3.408 123.807 120.400 -0.003 0.000 2.600 116 K HA -0.365 4.082 4.320 -0.003 -0.128 0.280 116 K C 1.765 178.361 176.600 -0.006 0.000 0.971 116 K CA 1.403 57.684 56.287 -0.010 0.000 1.053 116 K CB 0.233 32.712 32.500 -0.035 0.000 0.856 116 K HN 0.373 8.622 8.250 -0.001 0.000 0.495 117 V N 4.916 124.833 119.914 0.005 0.000 2.215 117 V HA -0.600 3.520 4.120 0.001 0.000 0.249 117 V C 1.685 177.859 176.094 0.133 0.000 1.054 117 V CA 4.602 66.926 62.300 0.041 0.000 1.012 117 V CB -0.105 31.734 31.823 0.027 0.000 0.639 117 V HN -0.112 8.071 8.190 -0.012 0.000 0.448 118 Q N -1.327 118.611 119.800 0.230 0.000 2.224 118 Q HA -0.374 4.312 4.340 0.577 0.000 0.213 118 Q C 1.122 177.142 176.000 0.034 0.000 0.998 118 Q CA 2.568 58.496 55.803 0.208 0.000 0.895 118 Q CB -0.622 27.932 28.738 -0.307 0.000 0.926 118 Q HN 0.321 8.732 8.270 0.236 0.000 0.417 119 I N 1.273 121.824 120.570 -0.033 0.000 2.710 119 I HA -0.214 3.926 4.170 -0.049 0.000 0.307 119 I C -1.224 174.911 176.117 0.030 0.000 1.175 119 I CA 0.260 61.544 61.300 -0.027 0.000 2.125 119 I CB -2.060 35.915 38.000 -0.041 0.000 1.576 119 I HN -0.627 7.437 8.210 -0.050 0.116 0.995 120 S N 4.359 120.096 115.700 0.062 0.000 2.575 120 S HA 0.187 4.700 4.470 0.071 0.000 0.278 120 S C -1.413 173.241 174.600 0.090 0.000 1.139 120 S CA -0.802 57.447 58.200 0.083 0.000 0.954 120 S CB 2.764 66.025 63.200 0.102 0.000 1.054 120 S HN 0.104 8.409 8.310 0.066 0.045 0.483 121 R N 3.656 124.206 120.500 0.082 0.000 2.726 121 R HA 0.029 4.416 4.340 0.078 0.000 0.272 121 R C -1.143 175.216 176.300 0.099 0.000 1.097 121 R CA -0.262 55.888 56.100 0.082 0.000 1.198 121 R CB 0.934 31.275 30.300 0.068 0.000 1.114 121 R HN 0.195 8.512 8.270 0.078 0.000 0.550 122 D N -2.358 118.101 120.400 0.098 0.000 2.458 122 D HA -0.266 4.571 4.640 0.125 -0.122 0.243 122 D C 0.860 177.218 176.300 0.097 0.000 1.146 122 D CA 0.601 54.667 54.000 0.110 0.000 0.877 122 D CB -0.439 40.429 40.800 0.114 0.000 1.176 122 D HN -0.123 8.300 8.370 0.089 0.000 0.461 123 G N 4.020 112.883 108.800 0.104 0.000 2.225 123 G HA2 -0.430 3.575 3.960 0.075 0.000 0.264 123 G HA3 -0.430 3.561 3.960 0.051 0.000 0.264 123 G C -0.389 174.592 174.900 0.136 0.000 1.060 123 G CA 0.445 45.598 45.100 0.088 0.000 0.833 123 G HN 0.299 8.656 8.290 0.113 0.000 0.498 124 Q N -0.498 119.405 119.800 0.171 0.000 2.271 124 Q HA 0.201 4.648 4.340 0.178 0.000 0.258 124 Q C -0.932 175.208 176.000 0.234 0.000 0.936 124 Q CA -2.373 53.540 55.803 0.183 0.000 0.909 124 Q CB 2.070 30.889 28.738 0.135 0.000 1.253 124 Q HN -0.729 7.636 8.270 0.158 0.000 0.440 125 E N 4.205 124.566 120.200 0.268 0.000 2.376 125 E HA -0.148 4.259 4.350 0.096 0.000 0.266 125 E C -0.944 175.634 176.600 -0.036 0.000 1.009 125 E CA 0.870 57.376 56.400 0.176 0.000 0.902 125 E CB 0.712 30.638 29.700 0.377 0.000 0.972 125 E HN 0.368 8.891 8.360 0.272 0.000 0.439 126 L N 6.650 127.683 121.223 -0.317 0.000 2.305 126 L HA 0.292 4.426 4.340 -0.342 0.000 0.284 126 L C -1.884 174.521 176.870 -0.775 0.000 1.013 126 L CA -1.359 53.231 54.840 -0.417 0.000 0.819 126 L CB 3.004 44.913 42.059 -0.250 0.000 1.227 126 L HN 0.749 8.707 8.230 -0.453 0.000 0.417 127 E N 6.602 126.121 120.200 -1.136 0.000 2.568 127 E HA -0.172 3.044 4.350 -1.890 0.000 0.262 127 E C -0.690 175.444 176.600 -0.778 0.000 0.961 127 E CA -0.406 55.199 56.400 -1.325 0.000 0.945 127 E CB 0.799 29.816 29.700 -1.138 0.000 0.924 127 E HN -0.413 7.577 8.360 -0.981 -0.219 0.467 128 P HA -0.091 3.942 4.420 -0.645 0.000 0.234 128 P C 0.186 177.212 177.300 -0.457 0.000 1.167 128 P CA 1.587 64.417 63.100 -0.449 0.000 0.763 128 P CB 0.057 31.673 31.700 -0.139 0.000 0.835 129 Q N -2.487 117.083 119.800 -0.383 0.000 2.204 129 Q HA -0.137 4.071 4.340 -0.221 0.000 0.198 129 Q C 1.327 177.137 176.000 -0.316 0.000 0.946 129 Q CA 3.047 58.687 55.803 -0.273 0.000 0.859 129 Q CB 0.160 28.795 28.738 -0.172 0.000 0.946 129 Q HN 0.082 8.030 8.270 -0.414 0.074 0.474 130 V N -6.160 113.523 119.914 -0.384 0.000 3.174 130 V HA 0.132 4.088 4.120 -0.273 0.000 0.254 130 V C 1.402 177.224 176.094 -0.454 0.000 1.120 130 V CA 1.546 63.637 62.300 -0.347 0.000 1.114 130 V CB 0.061 31.712 31.823 -0.287 0.000 0.756 130 V HN -0.908 7.021 8.190 -0.436 0.000 0.467 131 G N -0.999 107.374 108.800 -0.712 0.000 2.572 131 G HA2 -0.224 3.399 3.960 -0.562 0.000 0.216 131 G HA3 -0.224 2.899 3.960 -1.395 0.000 0.216 131 G C 0.461 174.676 174.900 -1.141 0.000 1.133 131 G CA 1.796 46.307 45.100 -0.981 0.000 0.791 131 G HN 0.143 7.983 8.290 -0.749 0.000 0.538 132 E N 0.258 119.893 120.200 -0.942 0.000 2.060 132 E HA -0.216 3.929 4.350 -0.341 0.000 0.189 132 E C 1.392 177.837 176.600 -0.259 0.000 0.974 132 E CA 2.019 58.135 56.400 -0.472 0.000 0.808 132 E CB -0.255 29.275 29.700 -0.284 0.000 0.768 132 E HN -0.466 7.354 8.360 -0.835 0.038 0.453 133 Q N -2.329 117.332 119.800 -0.231 0.000 2.488 133 Q HA -0.186 4.287 4.340 -0.075 -0.178 0.211 133 Q C 1.704 177.649 176.000 -0.091 0.000 0.967 133 Q CA 1.837 57.569 55.803 -0.117 0.000 0.926 133 Q CB -0.184 28.503 28.738 -0.086 0.000 0.992 133 Q HN -0.492 7.605 8.270 -0.288 0.000 0.506 134 L N -1.504 119.621 121.223 -0.163 0.000 2.209 134 L HA -0.048 4.242 4.340 -0.084 0.000 0.207 134 L C 0.108 176.995 176.870 0.028 0.000 1.094 134 L CA 1.843 56.615 54.840 -0.113 0.000 0.790 134 L CB 0.205 42.144 42.059 -0.201 0.000 0.932 134 L HN -0.650 7.256 8.230 -0.257 0.171 0.447 135 L N -3.262 117.929 121.223 -0.055 0.000 2.049 135 L HA -0.327 4.178 4.340 0.275 0.000 0.203 135 L C 2.068 179.048 176.870 0.183 0.000 1.074 135 L CA 2.530 57.350 54.840 -0.032 0.000 0.749 135 L CB -0.131 41.540 42.059 -0.646 0.000 0.907 135 L HN -0.944 7.180 8.230 -0.177 0.000 0.439 136 Q N -1.464 118.365 119.800 0.048 0.000 2.344 136 Q HA -0.368 4.035 4.340 0.106 0.000 0.212 136 Q C 2.880 178.985 176.000 0.175 0.000 0.991 136 Q CA 2.722 58.585 55.803 0.099 0.000 0.897 136 Q CB -1.010 27.756 28.738 0.046 0.000 0.915 136 Q HN -0.553 7.690 8.270 -0.045 0.000 0.438 137 L N 0.686 122.019 121.223 0.183 0.000 2.043 137 L HA -0.355 4.098 4.340 0.188 0.000 0.212 137 L C 2.279 179.242 176.870 0.154 0.000 1.075 137 L CA 2.457 57.395 54.840 0.163 0.000 0.752 137 L CB -0.733 41.363 42.059 0.062 0.000 0.891 137 L HN -0.433 7.837 8.230 0.159 0.056 0.432 138 W N -2.919 118.438 121.300 0.095 0.000 2.424 138 W HA -0.296 4.397 4.660 0.056 0.000 0.264 138 W C 1.535 178.111 176.519 0.095 0.000 1.229 138 W CA 2.729 60.131 57.345 0.094 0.000 1.208 138 W CB -0.619 28.934 29.460 0.155 0.000 1.127 138 W HN 0.369 8.806 8.180 0.606 0.106 0.588 139 E N -3.332 117.043 120.200 0.291 0.000 2.371 139 E HA -0.091 4.378 4.350 0.199 0.000 0.194 139 E C 1.037 177.731 176.600 0.156 0.000 1.012 139 E CA 1.471 57.990 56.400 0.199 0.000 0.860 139 E CB -0.012 29.784 29.700 0.159 0.000 0.811 139 E HN -0.216 8.118 8.360 0.293 0.201 0.502 140 R N -2.031 118.573 120.500 0.174 0.000 2.275 140 R HA -0.081 4.340 4.340 0.135 0.000 0.199 140 R C 0.119 176.536 176.300 0.194 0.000 0.989 140 R CA 0.816 57.026 56.100 0.183 0.000 1.016 140 R CB 0.393 30.835 30.300 0.236 0.000 0.918 140 R HN 0.023 8.226 8.270 0.193 0.182 0.473 141 L N 0.000 121.303 121.223 0.133 0.000 2.949 141 L HA 0.000 4.376 4.340 0.060 0.000 0.249 141 L CA 0.000 54.873 54.840 0.056 0.000 0.813 141 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 141 L HN 0.000 8.151 8.230 0.128 0.156 0.502