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 1t8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFVcNTcPE KWINFQRKcY YFGKGTKQWV HARYAcDDME GQLVSIHSPE DATA SEQUENCE EQDFLTKHAS HTGSWIGLRN LDLKGEFIWV DGSHVDYSNW APGEPTSRSQ DATA SEQUENCE GEDcVMMRGS GRWNDAFcDR KLGAWVcDRL ATcTPPASEG SAE 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 S HA 0.000 4.514 4.470 0.074 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.251 58.200 0.085 0.000 1.107 1 S CB 0.000 63.294 63.200 0.156 0.000 0.593 2 G N 1.709 110.514 108.800 0.010 0.000 5.072 2 G HA2 0.095 4.077 3.960 0.037 0.000 0.208 2 G HA3 0.095 4.020 3.960 -0.057 0.000 0.208 2 G C -1.547 173.308 174.900 -0.075 0.000 0.804 2 G CA 0.096 45.184 45.100 -0.021 0.000 0.619 2 G HN 0.012 8.279 8.290 -0.039 0.000 0.427 3 F N 1.882 121.830 119.950 -0.003 0.000 2.418 3 F HA 0.137 4.663 4.527 -0.002 0.000 0.341 3 F C 0.536 176.330 175.800 -0.010 0.000 1.120 3 F CA -0.717 57.280 58.000 -0.005 0.000 1.232 3 F CB 1.214 40.209 39.000 -0.008 0.000 1.175 3 F HN -0.515 8.003 8.300 0.364 0.000 0.569 4 V N -0.793 119.217 119.914 0.160 0.000 3.751 4 V HA -0.039 4.112 4.120 0.053 0.000 0.279 4 V C -0.899 175.239 176.094 0.074 0.000 1.010 4 V CA -0.142 62.207 62.300 0.081 0.000 1.015 4 V CB 0.310 32.162 31.823 0.048 0.000 1.240 4 V HN -0.149 8.140 8.190 0.166 0.000 0.438 5 c N 0.387 118.999 118.600 0.021 0.000 4.225 5 c HA 0.048 4.621 4.570 0.005 0.000 0.181 5 c C -0.338 173.736 174.090 -0.027 0.000 2.211 5 c CA 0.331 56.656 56.329 -0.007 0.000 1.241 5 c CB 0.766 43.257 42.510 -0.032 0.000 1.739 5 c HN 0.502 8.735 8.230 0.006 0.000 0.611 6 N N -3.287 115.375 118.700 -0.064 0.000 3.409 6 N HA -0.029 4.669 4.740 -0.069 0.000 0.169 6 N C -1.121 174.294 175.510 -0.159 0.000 1.443 6 N CA 0.627 53.624 53.050 -0.087 0.000 0.933 6 N CB -0.800 37.642 38.487 -0.075 0.000 1.669 6 N HN -0.115 8.218 8.380 -0.079 0.000 0.640 7 T N 1.378 115.817 114.554 -0.192 0.000 3.129 7 T HA 0.060 4.131 4.350 -0.464 0.000 0.251 7 T C -1.119 173.301 174.700 -0.467 0.000 1.117 7 T CA 0.621 62.480 62.100 -0.402 0.000 1.034 7 T CB 0.378 69.012 68.868 -0.390 0.000 0.968 7 T HN -0.254 7.912 8.240 -0.124 0.000 0.526 8 c N 0.361 118.852 118.600 -0.181 0.000 2.439 8 c HA 0.502 5.134 4.570 0.104 0.000 0.298 8 c C -0.483 173.577 174.090 -0.050 0.000 1.094 8 c CA -4.316 51.995 56.329 -0.029 0.000 1.609 8 c CB -1.978 40.526 42.510 -0.011 0.000 1.723 8 c HN 0.022 8.085 8.230 -0.143 0.082 0.423 9 P HA 0.001 4.399 4.420 -0.037 0.000 0.212 9 P C -0.721 176.611 177.300 0.054 0.000 1.171 9 P CA 1.816 64.901 63.100 -0.024 0.000 0.892 9 P CB 0.784 32.451 31.700 -0.054 0.000 0.769 10 E N -1.639 118.638 120.200 0.128 0.000 3.161 10 E HA -0.075 4.373 4.350 0.163 0.000 0.197 10 E C 0.401 177.173 176.600 0.285 0.000 1.204 10 E CA -0.209 56.307 56.400 0.195 0.000 1.180 10 E CB 0.481 30.295 29.700 0.190 0.000 2.346 10 E HN -0.224 8.224 8.360 0.146 0.000 0.537 11 K N -0.669 119.957 120.400 0.377 0.000 2.113 11 K HA -0.283 4.301 4.320 0.440 0.000 0.208 11 K C -0.455 176.123 176.600 -0.036 0.000 1.047 11 K CA 1.888 58.379 56.287 0.340 0.000 0.928 11 K CB 0.033 32.809 32.500 0.459 0.000 0.716 11 K HN -0.026 8.445 8.250 0.368 0.000 0.446 12 W N -5.674 115.542 121.300 -0.140 0.000 2.170 12 W HA 0.282 5.028 4.660 -0.383 -0.316 0.336 12 W C 0.337 176.593 176.519 -0.440 0.000 1.283 12 W CA -0.827 56.349 57.345 -0.281 0.000 1.224 12 W CB 0.525 29.921 29.460 -0.107 0.000 1.132 12 W HN -0.843 7.699 8.180 0.627 0.013 0.571 13 I N 0.259 120.551 120.570 -0.464 0.000 2.534 13 I HA 0.264 4.116 4.170 -0.531 0.000 0.288 13 I C -2.044 173.471 176.117 -1.004 0.000 1.077 13 I CA -1.900 58.957 61.300 -0.738 0.000 1.051 13 I CB 2.087 39.473 38.000 -1.023 0.000 1.234 13 I HN 0.152 8.141 8.210 -0.488 -0.072 0.425 14 N N 5.497 123.650 118.700 -0.911 0.000 2.430 14 N HA 0.605 5.110 4.740 -0.744 -0.211 0.298 14 N C -1.531 173.316 175.510 -1.105 0.000 1.130 14 N CA -0.946 51.613 53.050 -0.818 0.000 0.894 14 N CB 3.046 41.344 38.487 -0.315 0.000 1.209 14 N HN 0.058 8.032 8.380 -0.678 0.000 0.503 15 F N 1.892 121.728 119.950 -0.190 0.000 3.180 15 F HA 0.244 4.667 4.527 -0.174 0.000 0.181 15 F C 1.113 176.870 175.800 -0.072 0.000 1.611 15 F CA -0.967 56.933 58.000 -0.167 0.000 0.961 15 F CB 0.172 39.037 39.000 -0.225 0.000 1.911 15 F HN 0.580 8.653 8.300 -0.210 0.100 0.253 16 Q N -0.024 119.903 119.800 0.212 0.000 2.096 16 Q HA -0.305 4.090 4.340 0.093 0.000 0.208 16 Q C 0.652 176.705 176.000 0.088 0.000 0.993 16 Q CA 2.978 58.851 55.803 0.117 0.000 0.862 16 Q CB 0.023 28.823 28.738 0.103 0.000 0.915 16 Q HN 0.490 8.929 8.270 0.281 0.000 0.416 17 R N -7.318 113.246 120.500 0.107 0.000 2.320 17 R HA 0.088 4.457 4.340 0.048 0.000 0.218 17 R C -2.100 174.259 176.300 0.099 0.000 0.694 17 R CA -0.213 55.931 56.100 0.073 0.000 0.936 17 R CB 0.903 31.232 30.300 0.048 0.000 1.574 17 R HN -0.124 8.238 8.270 0.159 0.003 0.463 18 K N -1.153 119.346 120.400 0.165 0.000 2.221 18 K HA 0.259 4.679 4.320 0.167 0.000 0.243 18 K C -2.827 173.886 176.600 0.187 0.000 0.968 18 K CA -1.926 54.489 56.287 0.214 0.000 0.846 18 K CB 2.126 34.804 32.500 0.298 0.000 1.141 18 K HN -0.782 7.594 8.250 0.208 0.000 0.434 19 c N -0.539 118.185 118.600 0.206 0.000 2.771 19 c HA 0.858 5.441 4.570 -0.205 -0.137 0.333 19 c C -1.762 172.544 174.090 0.360 0.000 1.267 19 c CA -2.253 54.142 56.329 0.109 0.000 1.721 19 c CB 3.167 45.787 42.510 0.183 0.000 2.222 19 c HN 0.683 8.950 8.230 0.246 0.110 0.485 20 Y N 0.134 120.315 120.300 -0.199 0.000 2.376 20 Y HA 0.513 5.101 4.550 -0.146 -0.126 0.340 20 Y C -1.667 173.812 175.900 -0.702 0.000 0.965 20 Y CA -3.519 54.391 58.100 -0.317 0.000 1.078 20 Y CB 3.017 41.283 38.460 -0.324 0.000 1.193 20 Y HN 0.698 8.879 8.280 -0.115 0.030 0.452 21 Y N 4.355 124.184 120.300 -0.785 0.000 2.454 21 Y HA 0.209 3.280 4.550 -2.466 0.000 0.345 21 Y C -2.792 172.890 175.900 -0.363 0.000 0.970 21 Y CA -2.130 55.146 58.100 -1.374 0.000 1.204 21 Y CB 0.455 38.074 38.460 -1.402 0.000 1.122 21 Y HN 1.032 8.996 8.280 -0.314 0.127 0.514 22 F N 8.013 127.569 119.950 -0.656 0.000 2.415 22 F HA 0.245 4.491 4.527 -0.469 0.000 0.348 22 F C -0.460 175.093 175.800 -0.412 0.000 1.119 22 F CA -3.295 54.420 58.000 -0.475 0.000 1.069 22 F CB 1.771 40.540 39.000 -0.385 0.000 1.124 22 F HN -0.056 7.963 8.300 -0.468 0.000 0.472 23 G N 1.773 110.425 108.800 -0.247 0.000 2.788 23 G HA2 0.213 4.174 3.960 0.003 0.000 0.293 23 G HA3 0.213 4.020 3.960 -0.254 0.000 0.293 23 G C -2.391 172.447 174.900 -0.104 0.000 1.392 23 G CA -1.127 43.883 45.100 -0.150 0.000 0.810 23 G HN 0.187 8.239 8.290 -0.249 0.089 0.508 24 K N -0.932 119.371 120.400 -0.161 0.000 2.238 24 K HA 0.400 4.740 4.320 -0.135 -0.101 0.239 24 K C -0.453 175.828 176.600 -0.532 0.000 0.987 24 K CA -0.936 55.224 56.287 -0.212 0.000 0.857 24 K CB 3.004 35.420 32.500 -0.141 0.000 1.154 24 K HN 0.039 8.199 8.250 -0.150 0.000 0.439 25 G N -0.127 108.442 108.800 -0.384 0.000 2.494 25 G HA2 0.198 3.782 3.960 -0.626 0.000 0.308 25 G HA3 0.198 3.450 3.960 -1.179 0.000 0.308 25 G C -2.700 172.267 174.900 0.112 0.000 1.263 25 G CA -0.051 44.747 45.100 -0.504 0.000 0.840 25 G HN 0.129 8.225 8.290 -0.143 0.108 0.479 26 T N -3.624 111.149 114.554 0.365 0.000 3.706 26 T HA 0.254 4.850 4.350 0.409 0.000 0.292 26 T C -1.434 173.461 174.700 0.326 0.000 0.693 26 T CA -0.215 62.090 62.100 0.342 0.000 1.126 26 T CB 0.534 69.493 68.868 0.152 0.000 1.043 26 T HN -0.280 8.252 8.240 0.487 0.000 0.501 27 K N 2.419 123.069 120.400 0.416 0.000 1.833 27 K HA 0.212 4.527 4.320 -0.008 0.000 0.253 27 K C -2.205 174.409 176.600 0.022 0.000 0.656 27 K CA -1.228 55.082 56.287 0.037 0.000 0.463 27 K CB 2.205 34.537 32.500 -0.279 0.000 1.873 27 K HN -0.348 8.392 8.250 0.817 0.000 0.599 28 Q N -3.023 116.595 119.800 -0.303 0.000 2.712 28 Q HA 0.226 4.646 4.340 0.133 0.000 0.267 28 Q C 0.919 176.415 176.000 -0.840 0.000 1.062 28 Q CA -0.920 54.748 55.803 -0.226 0.000 0.888 28 Q CB 2.130 30.837 28.738 -0.050 0.000 1.374 28 Q HN 0.035 8.061 8.270 -0.407 0.000 0.498 29 W N 1.590 122.504 121.300 -0.644 0.000 2.379 29 W HA -0.341 3.327 4.660 -1.652 0.000 0.307 29 W C 1.240 177.411 176.519 -0.580 0.000 1.200 29 W CA 4.591 61.459 57.345 -0.796 0.000 1.297 29 W CB 0.434 29.758 29.460 -0.227 0.000 1.140 29 W HN 0.542 8.784 8.180 0.104 0.000 0.507 30 V N -3.860 115.947 119.914 -0.179 0.000 2.469 30 V HA -0.532 3.223 4.120 -0.609 0.000 0.251 30 V C 1.589 177.413 176.094 -0.450 0.000 1.064 30 V CA 4.213 66.333 62.300 -0.301 0.000 1.066 30 V CB -1.044 30.800 31.823 0.035 0.000 0.667 30 V HN -0.006 8.277 8.190 0.155 0.000 0.461 31 H N -0.822 117.876 119.070 -0.619 0.000 2.428 31 H HA -0.207 4.063 4.556 -0.476 0.000 0.296 31 H C 0.797 175.550 175.328 -0.958 0.000 1.062 31 H CA 3.209 58.857 56.048 -0.668 0.000 1.350 31 H CB 0.066 29.459 29.762 -0.614 0.000 1.403 31 H HN -0.251 7.668 8.280 -0.389 0.127 0.533 32 A N -0.148 122.004 122.820 -1.114 0.000 1.872 32 A HA -0.295 3.237 4.320 -1.313 0.000 0.214 32 A C 1.498 178.598 177.584 -0.807 0.000 1.187 32 A CA 3.274 54.651 52.037 -1.100 0.000 0.614 32 A CB -0.250 18.164 19.000 -0.978 0.000 0.826 32 A HN -0.031 7.265 8.150 -1.198 0.136 0.442 33 R N -2.460 117.491 120.500 -0.916 0.000 2.096 33 R HA -0.353 3.625 4.340 -0.604 0.000 0.235 33 R C 2.295 178.286 176.300 -0.515 0.000 1.127 33 R CA 3.027 58.684 56.100 -0.738 0.000 0.968 33 R CB -0.863 28.841 30.300 -0.993 0.000 0.861 33 R HN -0.322 7.230 8.270 -1.196 0.000 0.440 34 Y N 0.137 120.092 120.300 -0.575 0.000 2.314 34 Y HA -0.318 4.029 4.550 -0.338 0.000 0.293 34 Y C 1.430 177.091 175.900 -0.398 0.000 1.129 34 Y CA 3.266 61.104 58.100 -0.437 0.000 1.201 34 Y CB 0.034 38.217 38.460 -0.462 0.000 0.999 34 Y HN -0.436 7.561 8.280 -0.455 0.009 0.541 35 A N -0.240 122.365 122.820 -0.357 0.000 1.898 35 A HA -0.241 4.121 4.320 -0.174 -0.146 0.216 35 A C 1.396 178.906 177.584 -0.124 0.000 1.181 35 A CA 2.768 54.628 52.037 -0.296 0.000 0.620 35 A CB -0.822 17.772 19.000 -0.676 0.000 0.819 35 A HN -0.228 7.489 8.150 -0.527 0.117 0.442 36 c N -4.645 113.846 118.600 -0.182 0.000 2.464 36 c HA -0.063 4.715 4.570 0.032 -0.189 0.278 36 c C 2.114 176.142 174.090 -0.103 0.000 1.375 36 c CA 1.073 57.351 56.329 -0.084 0.000 1.761 36 c CB -2.048 40.385 42.510 -0.128 0.000 1.944 36 c HN -0.096 7.950 8.230 -0.308 0.000 0.509 37 D N -0.209 120.080 120.400 -0.185 0.000 2.269 37 D HA -0.124 4.419 4.640 -0.160 0.000 0.208 37 D C 1.156 177.374 176.300 -0.137 0.000 0.963 37 D CA 2.990 56.868 54.000 -0.202 0.000 0.864 37 D CB -0.068 40.514 40.800 -0.364 0.000 0.936 37 D HN -0.335 7.765 8.370 -0.245 0.123 0.505 38 D N -1.230 119.118 120.400 -0.087 0.000 2.149 38 D HA -0.201 4.423 4.640 -0.027 0.000 0.198 38 D C 0.629 176.923 176.300 -0.010 0.000 0.990 38 D CA 2.751 56.736 54.000 -0.025 0.000 0.839 38 D CB 0.711 41.523 40.800 0.020 0.000 0.948 38 D HN -0.347 7.819 8.370 -0.093 0.148 0.460 39 M N -9.275 110.324 119.600 -0.001 0.000 1.612 39 M HA 0.023 4.503 4.480 0.000 0.000 0.337 39 M C 0.681 176.997 176.300 0.026 0.000 0.826 39 M CA 1.164 56.471 55.300 0.011 0.000 1.128 39 M CB 0.738 33.351 32.600 0.020 0.000 2.258 39 M HN -0.874 7.404 8.290 -0.002 0.011 0.857 40 E N 1.767 121.993 120.200 0.043 0.000 1.963 40 E HA -0.337 4.043 4.350 0.050 0.000 0.215 40 E C 0.671 177.307 176.600 0.059 0.000 0.993 40 E CA 2.741 59.180 56.400 0.064 0.000 0.880 40 E CB 0.276 30.066 29.700 0.150 0.000 0.811 40 E HN 0.153 8.542 8.360 0.048 0.000 0.539 41 G N -5.642 103.177 108.800 0.033 0.000 3.246 41 G HA2 0.262 4.242 3.960 0.032 0.000 0.160 41 G HA3 0.262 4.340 3.960 0.023 -0.104 0.160 41 G C -2.078 172.806 174.900 -0.027 0.000 1.458 41 G CA 0.022 45.132 45.100 0.016 0.000 1.139 41 G HN -0.543 7.762 8.290 0.026 0.000 0.750 42 Q N -1.542 118.223 119.800 -0.058 0.000 2.534 42 Q HA 0.269 4.548 4.340 -0.102 0.000 0.290 42 Q C -2.018 173.896 176.000 -0.143 0.000 0.991 42 Q CA -1.240 54.511 55.803 -0.087 0.000 0.783 42 Q CB 3.886 32.599 28.738 -0.041 0.000 1.470 42 Q HN 0.124 8.361 8.270 -0.063 -0.005 0.406 43 L N 4.034 125.160 121.223 -0.161 0.000 2.456 43 L HA 0.026 4.227 4.340 -0.232 0.000 0.277 43 L C 1.298 178.049 176.870 -0.197 0.000 1.124 43 L CA 0.025 54.745 54.840 -0.200 0.000 0.880 43 L CB -0.017 41.917 42.059 -0.208 0.000 1.192 43 L HN 0.528 8.675 8.230 -0.140 0.000 0.463 44 V N 5.270 125.008 119.914 -0.293 0.000 2.256 44 V HA -0.500 3.366 4.120 -0.615 -0.115 0.256 44 V C 0.131 176.038 176.094 -0.312 0.000 1.060 44 V CA 2.521 64.552 62.300 -0.448 0.000 1.081 44 V CB -0.254 31.259 31.823 -0.516 0.000 0.709 44 V HN -0.145 7.870 8.190 -0.291 0.000 0.471 45 S N -2.599 112.925 115.700 -0.293 0.000 3.858 45 S HA -0.303 3.950 4.470 -0.416 -0.032 0.356 45 S C -0.298 174.074 174.600 -0.381 0.000 1.013 45 S CA -0.456 57.478 58.200 -0.443 0.000 1.083 45 S CB -0.543 62.291 63.200 -0.609 0.000 0.883 45 S HN -0.118 8.087 8.310 -0.262 -0.052 0.475 46 I N -3.643 116.878 120.570 -0.082 0.000 3.017 46 I HA -0.241 3.877 4.170 -0.086 0.000 0.310 46 I C -0.702 175.475 176.117 0.100 0.000 1.220 46 I CA 0.628 61.964 61.300 0.060 0.000 1.450 46 I CB -0.575 37.609 38.000 0.306 0.000 1.317 46 I HN -0.405 7.745 8.210 -0.101 0.000 0.570 47 H N 1.244 120.322 119.070 0.013 0.000 3.540 47 H HA 0.380 5.015 4.556 0.132 0.000 0.259 47 H C -0.699 174.462 175.328 -0.277 0.000 1.197 47 H CA -1.604 54.462 56.048 0.030 0.000 1.136 47 H CB 1.474 31.393 29.762 0.262 0.000 1.605 47 H HN -0.142 7.842 8.280 -0.773 -0.168 0.657 48 S N 1.938 117.390 115.700 -0.412 0.000 2.498 48 S HA 0.486 4.658 4.470 -0.496 0.000 0.317 48 S C -1.513 172.934 174.600 -0.254 0.000 1.090 48 S CA -3.713 54.250 58.200 -0.394 0.000 1.089 48 S CB 1.155 64.114 63.200 -0.402 0.000 0.997 48 S HN -0.659 7.450 8.310 -0.465 -0.078 0.470 49 P HA -0.271 4.054 4.420 -0.158 0.000 0.218 49 P C 1.031 178.308 177.300 -0.038 0.000 1.146 49 P CA 2.382 65.398 63.100 -0.141 0.000 0.820 49 P CB 0.199 31.820 31.700 -0.132 0.000 0.778 50 E N -3.037 117.152 120.200 -0.018 0.000 2.046 50 E HA -0.263 4.165 4.350 0.131 0.000 0.190 50 E C 2.050 178.819 176.600 0.282 0.000 0.982 50 E CA 3.266 59.745 56.400 0.132 0.000 0.800 50 E CB -0.353 29.435 29.700 0.146 0.000 0.756 50 E HN 0.663 8.933 8.360 -0.085 0.038 0.449 51 E N -0.460 119.774 120.200 0.057 0.000 2.077 51 E HA -0.384 4.069 4.350 0.172 0.000 0.193 51 E C 2.390 179.154 176.600 0.273 0.000 0.989 51 E CA 2.821 59.253 56.400 0.053 0.000 0.800 51 E CB -0.230 29.231 29.700 -0.398 0.000 0.746 51 E HN -0.336 7.872 8.360 -0.114 0.083 0.452 52 Q N -1.272 118.643 119.800 0.192 0.000 2.079 52 Q HA -0.331 4.218 4.340 0.348 0.000 0.200 52 Q C 1.976 178.119 176.000 0.238 0.000 0.974 52 Q CA 3.277 59.250 55.803 0.284 0.000 0.840 52 Q CB -0.652 28.259 28.738 0.289 0.000 0.898 52 Q HN 0.304 8.618 8.270 0.074 0.000 0.430 53 D N 0.480 120.987 120.400 0.179 0.000 2.178 53 D HA -0.189 4.509 4.640 0.097 0.000 0.202 53 D C 1.982 178.377 176.300 0.158 0.000 0.974 53 D CA 3.434 57.507 54.000 0.121 0.000 0.841 53 D CB 0.004 40.835 40.800 0.051 0.000 0.953 53 D HN -0.475 7.985 8.370 0.150 0.000 0.478 54 F N -0.011 120.036 119.950 0.162 0.000 2.069 54 F HA -0.380 4.276 4.527 0.214 0.000 0.298 54 F C 1.837 177.825 175.800 0.314 0.000 1.113 54 F CA 4.255 62.405 58.000 0.250 0.000 1.214 54 F CB 0.263 39.448 39.000 0.309 0.000 0.978 54 F HN -0.054 8.307 8.300 0.463 0.216 0.474 55 L N -4.805 116.692 121.223 0.457 0.000 2.156 55 L HA -0.158 4.116 4.340 -0.111 0.000 0.208 55 L C 2.110 178.974 176.870 -0.010 0.000 1.095 55 L CA 3.147 57.976 54.840 -0.019 0.000 0.770 55 L CB -1.188 40.641 42.059 -0.383 0.000 0.914 55 L HN -0.234 8.291 8.230 0.491 0.000 0.439 56 T N 1.847 116.443 114.554 0.069 0.000 2.746 56 T HA -0.360 3.983 4.350 -0.010 0.000 0.267 56 T C 1.760 176.477 174.700 0.028 0.000 1.039 56 T CA 4.147 66.269 62.100 0.037 0.000 1.142 56 T CB -0.199 68.717 68.868 0.079 0.000 0.866 56 T HN -0.036 8.206 8.240 0.142 0.083 0.444 57 K N -1.407 119.026 120.400 0.056 0.000 2.155 57 K HA -0.196 4.123 4.320 -0.001 0.000 0.203 57 K C 1.311 177.936 176.600 0.041 0.000 1.052 57 K CA 1.878 58.179 56.287 0.024 0.000 0.948 57 K CB 0.161 32.651 32.500 -0.017 0.000 0.728 57 K HN -0.111 8.077 8.250 0.090 0.115 0.448 58 H N -1.134 117.951 119.070 0.025 0.000 2.421 58 H HA -0.210 4.391 4.556 0.075 0.000 0.298 58 H C 0.196 175.487 175.328 -0.061 0.000 1.087 58 H CA 2.449 58.522 56.048 0.042 0.000 1.330 58 H CB 0.585 30.433 29.762 0.144 0.000 1.388 58 H HN -0.525 7.796 8.280 0.247 0.107 0.526 59 A N -1.984 120.830 122.820 -0.010 0.000 2.475 59 A HA -0.020 4.221 4.320 -0.133 0.000 0.293 59 A C -1.019 176.491 177.584 -0.124 0.000 1.252 59 A CA 0.272 52.244 52.037 -0.109 0.000 0.920 59 A CB -1.219 17.698 19.000 -0.138 0.000 1.125 59 A HN -0.141 7.798 8.150 0.009 0.217 0.528 60 S N 2.969 118.556 115.700 -0.188 0.000 2.361 60 S HA -0.304 4.115 4.470 -0.085 0.000 0.214 60 S C 0.168 174.710 174.600 -0.096 0.000 1.034 60 S CA 2.415 60.519 58.200 -0.159 0.000 1.025 60 S CB 0.383 63.452 63.200 -0.218 0.000 0.996 60 S HN -0.119 8.057 8.310 -0.223 0.000 0.422 61 H N -6.719 112.323 119.070 -0.045 0.000 2.885 61 H HA 0.277 4.809 4.556 -0.041 0.000 0.254 61 H C -2.135 173.158 175.328 -0.059 0.000 1.185 61 H CA -0.795 55.227 56.048 -0.044 0.000 1.029 61 H CB 0.311 30.053 29.762 -0.033 0.000 1.743 61 H HN 0.078 7.852 8.280 -0.843 0.000 0.632 62 T N -1.604 112.837 114.554 -0.187 0.000 2.965 62 T HA 0.227 4.519 4.350 -0.097 0.000 0.306 62 T C -0.535 174.032 174.700 -0.222 0.000 0.991 62 T CA -1.610 60.392 62.100 -0.164 0.000 1.001 62 T CB 2.340 71.104 68.868 -0.173 0.000 0.984 62 T HN -0.693 7.380 8.240 -0.278 0.000 0.446 63 G N 1.750 110.404 108.800 -0.243 0.000 2.744 63 G HA2 -0.165 3.654 3.960 -0.226 0.000 0.257 63 G HA3 -0.165 3.757 3.960 -0.314 -0.150 0.257 63 G C -1.140 173.497 174.900 -0.438 0.000 1.244 63 G CA -0.433 44.485 45.100 -0.303 0.000 0.916 63 G HN 0.285 8.451 8.290 -0.206 0.000 0.564 64 S N -1.722 113.719 115.700 -0.431 0.000 2.648 64 S HA 0.449 4.856 4.470 -0.420 -0.189 0.305 64 S C -0.953 173.375 174.600 -0.454 0.000 1.094 64 S CA -1.465 56.480 58.200 -0.425 0.000 0.983 64 S CB 2.393 65.376 63.200 -0.362 0.000 1.101 64 S HN -0.412 7.685 8.310 -0.354 0.000 0.514 65 W N 0.353 121.559 121.300 -0.157 0.000 2.433 65 W HA 0.239 4.842 4.660 -0.094 0.000 0.315 65 W C -0.224 176.170 176.519 -0.208 0.000 1.087 65 W CA -0.278 56.982 57.345 -0.142 0.000 1.205 65 W CB 2.169 31.534 29.460 -0.160 0.000 1.288 65 W HN -0.496 7.695 8.180 0.019 0.000 0.504 66 I N -3.481 117.105 120.570 0.027 0.000 2.982 66 I HA 0.611 4.678 4.170 -0.171 0.000 0.312 66 I C -0.849 175.299 176.117 0.052 0.000 1.041 66 I CA -2.336 58.882 61.300 -0.138 0.000 1.053 66 I CB 3.572 41.285 38.000 -0.477 0.000 1.248 66 I HN -0.498 7.772 8.210 0.099 0.000 0.471 67 G N 1.472 110.231 108.800 -0.069 0.000 3.284 67 G HA2 -0.038 4.030 3.960 0.179 0.000 0.251 67 G HA3 -0.038 4.056 3.960 -0.042 -0.158 0.251 67 G C -1.605 173.380 174.900 0.141 0.000 0.913 67 G CA -0.085 45.051 45.100 0.060 0.000 1.947 67 G HN 0.450 8.812 8.290 -0.196 -0.190 0.635 68 L N 1.280 122.642 121.223 0.233 0.000 2.356 68 L HA 0.319 4.827 4.340 0.280 0.000 0.277 68 L C -2.389 174.361 176.870 -0.199 0.000 0.996 68 L CA -0.961 53.948 54.840 0.116 0.000 0.822 68 L CB 2.807 44.877 42.059 0.019 0.000 1.256 68 L HN -0.131 8.262 8.230 0.413 0.085 0.413 69 R N 6.825 127.243 120.500 -0.137 0.000 2.514 69 R HA 0.675 4.724 4.340 -0.863 -0.227 0.296 69 R C -1.951 174.220 176.300 -0.215 0.000 1.012 69 R CA -1.540 54.289 56.100 -0.452 0.000 0.897 69 R CB 3.408 33.498 30.300 -0.350 0.000 1.184 69 R HN 1.080 9.315 8.270 0.125 0.110 0.440 70 N N 6.049 124.545 118.700 -0.340 0.000 2.524 70 N HA 0.071 4.939 4.740 0.012 -0.121 0.283 70 N C -0.102 175.327 175.510 -0.135 0.000 1.142 70 N CA -0.078 52.864 53.050 -0.179 0.000 0.984 70 N CB 1.413 39.693 38.487 -0.345 0.000 1.155 70 N HN 0.185 8.118 8.380 -0.528 0.130 0.467 71 L N 3.112 124.318 121.223 -0.028 0.000 1.924 71 L HA -0.341 3.982 4.340 -0.028 0.000 0.222 71 L C 0.504 177.336 176.870 -0.063 0.000 1.081 71 L CA 3.763 58.587 54.840 -0.028 0.000 0.780 71 L CB 0.222 42.287 42.059 0.010 0.000 0.891 71 L HN -0.081 8.175 8.230 0.044 0.000 0.434 72 D N -4.566 115.809 120.400 -0.042 0.000 3.094 72 D HA 0.027 4.634 4.640 -0.055 0.000 0.267 72 D C 0.233 176.500 176.300 -0.055 0.000 1.542 72 D CA 1.200 55.176 54.000 -0.041 0.000 1.157 72 D CB 1.393 42.191 40.800 -0.002 0.000 1.098 72 D HN -0.014 8.348 8.370 -0.014 0.000 0.340 73 L N -4.319 116.895 121.223 -0.014 0.000 2.455 73 L HA 0.273 4.785 4.340 -0.058 -0.206 0.138 73 L C -0.125 176.764 176.870 0.030 0.000 1.398 73 L CA 0.911 55.749 54.840 -0.003 0.000 0.998 73 L CB 2.110 44.198 42.059 0.048 0.000 1.985 73 L HN -0.574 7.658 8.230 0.004 0.000 0.493 74 K N -0.221 120.200 120.400 0.035 0.000 2.505 74 K HA -0.028 4.320 4.320 0.048 0.000 0.192 74 K C 0.517 177.137 176.600 0.033 0.000 1.025 74 K CA 0.618 56.926 56.287 0.035 0.000 1.086 74 K CB -0.109 32.400 32.500 0.015 0.000 0.840 74 K HN -0.161 8.106 8.250 0.028 0.000 0.514 75 G N 1.705 110.536 108.800 0.050 0.000 2.820 75 G HA2 -0.075 3.892 3.960 0.010 0.000 0.158 75 G HA3 -0.075 3.909 3.960 0.040 0.000 0.158 75 G C -0.902 174.030 174.900 0.053 0.000 1.715 75 G CA -0.204 44.919 45.100 0.039 0.000 1.057 75 G HN -0.324 7.974 8.290 0.050 0.022 0.525 76 E N 0.132 120.383 120.200 0.085 0.000 2.238 76 E HA 0.223 4.534 4.350 -0.065 0.000 0.267 76 E C -1.257 175.534 176.600 0.317 0.000 0.887 76 E CA -1.178 55.270 56.400 0.080 0.000 0.769 76 E CB 2.744 32.447 29.700 0.006 0.000 1.187 76 E HN -0.075 8.332 8.360 0.078 0.000 0.416 77 F N 0.707 120.678 119.950 0.035 0.000 2.445 77 F HA 0.390 4.931 4.527 0.023 0.000 0.359 77 F C -0.614 175.286 175.800 0.166 0.000 1.101 77 F CA -2.994 55.063 58.000 0.094 0.000 1.177 77 F CB -0.127 38.983 39.000 0.184 0.000 1.110 77 F HN 0.536 8.832 8.300 -0.007 0.000 0.522 78 I N 1.281 122.047 120.570 0.326 0.000 2.530 78 I HA 0.149 4.441 4.170 0.204 0.000 0.297 78 I C -1.097 175.265 176.117 0.408 0.000 1.011 78 I CA -1.431 60.028 61.300 0.264 0.000 1.107 78 I CB 4.278 42.372 38.000 0.156 0.000 1.285 78 I HN 0.458 8.712 8.210 0.245 0.103 0.436 79 W N 5.490 126.883 121.300 0.155 0.000 2.150 79 W HA 0.349 5.321 4.660 0.185 -0.201 0.341 79 W C 1.986 178.586 176.519 0.135 0.000 1.276 79 W CA -1.630 55.808 57.345 0.156 0.000 1.238 79 W CB -0.211 29.334 29.460 0.142 0.000 1.128 79 W HN 0.674 8.873 8.180 0.232 0.120 0.581 80 V N 1.724 121.869 119.914 0.385 0.000 2.568 80 V HA -0.346 3.942 4.120 0.279 0.000 0.253 80 V C -0.005 176.200 176.094 0.185 0.000 1.072 80 V CA 2.670 65.131 62.300 0.268 0.000 1.084 80 V CB 0.326 32.270 31.823 0.202 0.000 0.676 80 V HN -0.089 8.209 8.190 0.379 0.119 0.469 81 D N -2.192 118.347 120.400 0.231 0.000 2.363 81 D HA -0.088 4.617 4.640 0.108 0.000 0.226 81 D C 0.310 176.695 176.300 0.141 0.000 1.020 81 D CA 0.162 54.266 54.000 0.173 0.000 0.892 81 D CB 0.207 41.141 40.800 0.222 0.000 0.900 81 D HN -0.161 8.367 8.370 0.328 0.038 0.531 82 G N -0.734 108.160 108.800 0.157 0.000 2.255 82 G HA2 -0.330 3.687 3.960 0.095 0.000 0.239 82 G HA3 -0.330 3.667 3.960 0.063 0.000 0.239 82 G C -1.269 173.637 174.900 0.010 0.000 1.083 82 G CA 0.075 45.227 45.100 0.086 0.000 0.826 82 G HN -0.032 8.174 8.290 0.222 0.217 0.493 83 S N -0.128 115.548 115.700 -0.040 0.000 2.614 83 S HA 0.280 4.510 4.470 -0.400 0.000 0.288 83 S C -0.837 173.328 174.600 -0.724 0.000 1.137 83 S CA -1.727 56.225 58.200 -0.413 0.000 0.992 83 S CB 2.675 65.591 63.200 -0.474 0.000 1.026 83 S HN -0.897 7.484 8.310 0.119 0.000 0.486 84 H N 3.175 121.988 119.070 -0.428 0.000 2.948 84 H HA -0.109 4.431 4.556 -0.231 -0.122 0.351 84 H C -0.133 174.788 175.328 -0.679 0.000 1.079 84 H CA -0.656 55.162 56.048 -0.383 0.000 1.407 84 H CB -0.275 29.364 29.762 -0.206 0.000 1.373 84 H HN 0.308 8.095 8.280 -0.821 0.000 0.605 85 V N 3.166 122.966 119.914 -0.191 0.000 3.178 85 V HA -0.314 3.944 4.120 0.230 0.000 0.306 85 V C -0.420 175.698 176.094 0.041 0.000 1.107 85 V CA 1.807 64.190 62.300 0.138 0.000 1.195 85 V CB 0.379 32.543 31.823 0.568 0.000 0.993 85 V HN -0.493 7.741 8.190 0.073 0.000 0.493 86 D N 1.651 122.169 120.400 0.195 0.000 2.403 86 D HA 0.015 4.590 4.640 -0.108 0.000 0.280 86 D C -0.142 176.017 176.300 -0.234 0.000 1.091 86 D CA 1.591 55.561 54.000 -0.051 0.000 0.884 86 D CB 1.316 42.073 40.800 -0.072 0.000 1.427 86 D HN 0.410 9.110 8.370 0.551 0.000 0.504 87 Y N -2.024 118.352 120.300 0.127 0.000 2.673 87 Y HA 0.088 4.606 4.550 -0.054 0.000 0.278 87 Y C -0.484 175.296 175.900 -0.200 0.000 1.127 87 Y CA 0.093 58.172 58.100 -0.036 0.000 1.261 87 Y CB 1.529 39.962 38.460 -0.045 0.000 1.412 87 Y HN -0.329 8.259 8.280 0.513 0.000 0.496 88 S N -2.313 113.369 115.700 -0.030 0.000 3.568 88 S HA -0.297 4.008 4.470 -0.274 0.000 0.835 88 S C -1.007 173.059 174.600 -0.890 0.000 1.288 88 S CA 0.810 58.780 58.200 -0.384 0.000 0.971 88 S CB 0.263 63.311 63.200 -0.253 0.000 0.503 88 S HN -0.202 8.231 8.310 0.205 0.000 0.380 89 N N -1.555 116.467 118.700 -1.131 0.000 2.075 89 N HA 0.177 4.470 4.740 -0.744 0.000 0.226 89 N C -1.557 173.736 175.510 -0.362 0.000 1.343 89 N CA 0.072 52.590 53.050 -0.887 0.000 0.881 89 N CB 1.079 38.749 38.487 -1.360 0.000 1.100 89 N HN 0.241 8.108 8.380 -0.854 0.000 0.495 90 W N -1.617 119.834 121.300 0.251 0.000 2.589 90 W HA -0.387 4.549 4.660 0.371 -0.053 0.350 90 W C -0.778 175.845 176.519 0.173 0.000 1.201 90 W CA -1.685 55.847 57.345 0.311 0.000 1.225 90 W CB -2.363 27.333 29.460 0.393 0.000 1.226 90 W HN -0.492 7.600 8.180 -0.147 0.000 0.578 91 A N 5.143 128.151 122.820 0.315 0.000 2.589 91 A HA -0.295 4.089 4.320 0.106 0.000 0.265 91 A C -1.283 176.442 177.584 0.236 0.000 0.973 91 A CA 0.373 52.527 52.037 0.196 0.000 0.902 91 A CB -0.665 18.439 19.000 0.173 0.000 0.846 91 A HN 0.044 8.294 8.150 0.334 0.100 0.489 92 P HA -0.171 4.406 4.420 0.261 0.000 0.210 92 P C 0.720 178.113 177.300 0.155 0.000 1.189 92 P CA 1.096 64.293 63.100 0.161 0.000 0.920 92 P CB 0.493 32.227 31.700 0.057 0.000 0.782 93 G N -0.697 108.164 108.800 0.102 0.000 2.857 93 G HA2 0.129 4.145 3.960 0.092 0.000 0.326 93 G HA3 0.129 4.128 3.960 0.065 0.000 0.326 93 G C -1.009 173.941 174.900 0.083 0.000 0.950 93 G CA -0.554 44.597 45.100 0.085 0.000 1.400 93 G HN -0.280 8.057 8.290 0.079 0.000 0.473 94 E N 3.833 124.093 120.200 0.099 0.000 2.683 94 E HA 0.412 4.807 4.350 0.075 0.000 0.224 94 E C -2.237 174.407 176.600 0.073 0.000 1.046 94 E CA -3.245 53.208 56.400 0.089 0.000 0.811 94 E CB 1.445 31.213 29.700 0.114 0.000 1.296 94 E HN -0.152 8.278 8.360 0.116 0.000 0.421 95 P HA -0.031 4.417 4.420 0.047 0.000 0.266 95 P C -0.099 177.226 177.300 0.042 0.000 1.195 95 P CA 0.619 63.747 63.100 0.046 0.000 0.768 95 P CB 0.338 32.060 31.700 0.037 0.000 0.838 96 T N -1.032 113.544 114.554 0.037 0.000 4.039 96 T HA -0.409 3.958 4.350 0.028 0.000 0.352 96 T C -0.697 174.025 174.700 0.038 0.000 0.756 96 T CA 1.706 63.826 62.100 0.032 0.000 1.923 96 T CB -0.571 68.313 68.868 0.026 0.000 1.848 96 T HN 0.431 8.693 8.240 0.036 0.000 0.835 97 S N -2.706 113.023 115.700 0.047 0.000 2.952 97 S HA 0.205 4.704 4.470 0.048 0.000 0.238 97 S C -1.537 173.103 174.600 0.066 0.000 0.780 97 S CA 0.791 59.024 58.200 0.056 0.000 1.150 97 S CB 0.852 64.091 63.200 0.065 0.000 1.320 97 S HN 0.035 8.366 8.310 0.050 0.009 0.540 98 R N -0.492 120.042 120.500 0.056 0.000 2.612 98 R HA 0.066 4.442 4.340 0.060 0.000 0.260 98 R C -0.495 175.829 176.300 0.039 0.000 0.943 98 R CA 0.226 56.359 56.100 0.056 0.000 1.036 98 R CB 1.136 31.476 30.300 0.067 0.000 1.520 98 R HN -0.312 7.987 8.270 0.048 0.000 0.563 99 S N -0.329 115.390 115.700 0.032 0.000 2.665 99 S HA 0.142 4.626 4.470 0.023 0.000 0.230 99 S C -0.563 174.046 174.600 0.015 0.000 1.326 99 S CA 0.318 58.532 58.200 0.022 0.000 1.055 99 S CB -0.769 62.442 63.200 0.018 0.000 1.178 99 S HN 0.044 8.374 8.310 0.034 0.000 0.489 100 Q N 3.249 123.060 119.800 0.018 0.000 1.786 100 Q HA 0.118 4.448 4.340 -0.016 0.000 0.175 100 Q C -1.139 174.867 176.000 0.010 0.000 0.661 100 Q CA 0.244 56.048 55.803 0.002 0.000 0.747 100 Q CB 1.999 30.741 28.738 0.007 0.000 1.206 100 Q HN 0.257 8.543 8.270 0.028 0.000 0.386 101 G N -0.889 107.954 108.800 0.072 0.000 2.347 101 G HA2 -0.063 4.011 3.960 0.191 0.000 0.303 101 G HA3 -0.063 4.072 3.960 0.292 0.000 0.303 101 G C -2.686 172.312 174.900 0.163 0.000 1.481 101 G CA 0.449 45.670 45.100 0.202 0.000 0.914 101 G HN -0.574 7.750 8.290 0.057 0.000 0.638 102 E N -1.867 118.404 120.200 0.118 0.000 2.321 102 E HA 0.181 4.488 4.350 -0.186 -0.069 0.281 102 E C -2.735 173.622 176.600 -0.406 0.000 0.910 102 E CA -0.613 55.681 56.400 -0.177 0.000 0.770 102 E CB 3.124 32.689 29.700 -0.225 0.000 1.225 102 E HN 0.063 8.578 8.360 0.259 0.000 0.417 103 D N 1.110 121.170 120.400 -0.567 0.000 1.861 103 D HA 0.310 4.865 4.640 -0.590 -0.269 0.637 103 D C -1.374 174.470 176.300 -0.759 0.000 0.769 103 D CA 1.283 54.869 54.000 -0.690 0.000 1.136 103 D CB 2.895 43.113 40.800 -0.970 0.000 1.415 103 D HN -0.029 7.956 8.370 -0.505 0.082 0.465 104 c N -1.010 117.185 118.600 -0.675 0.000 2.783 104 c HA 0.628 4.728 4.570 -1.078 -0.176 0.312 104 c C -1.514 172.312 174.090 -0.439 0.000 1.182 104 c CA -1.736 54.121 56.329 -0.786 0.000 1.432 104 c CB 3.477 45.532 42.510 -0.760 0.000 1.933 104 c HN 0.028 7.944 8.230 -0.523 0.000 0.473 105 V N 3.169 122.855 119.914 -0.380 0.000 2.472 105 V HA 0.594 4.772 4.120 -0.138 -0.141 0.290 105 V C -1.123 174.879 176.094 -0.155 0.000 1.037 105 V CA -0.892 61.288 62.300 -0.200 0.000 0.908 105 V CB 2.120 33.853 31.823 -0.149 0.000 0.985 105 V HN -0.136 7.757 8.190 -0.495 0.000 0.454 106 M N 3.769 123.299 119.600 -0.117 0.000 2.777 106 M HA 0.734 5.083 4.480 -0.217 0.000 0.307 106 M C -2.051 174.130 176.300 -0.198 0.000 1.228 106 M CA -1.564 53.632 55.300 -0.172 0.000 0.871 106 M CB 4.724 37.252 32.600 -0.122 0.000 1.721 106 M HN 0.745 9.005 8.290 -0.050 0.000 0.487 107 M N 0.953 120.412 119.600 -0.235 0.000 2.253 107 M HA 0.837 5.483 4.480 0.010 -0.160 0.314 107 M C -2.037 174.213 176.300 -0.084 0.000 1.019 107 M CA -0.656 54.574 55.300 -0.117 0.000 0.932 107 M CB 3.285 35.793 32.600 -0.154 0.000 1.606 107 M HN -0.111 7.988 8.290 -0.318 0.000 0.430 108 R N 3.696 124.198 120.500 0.004 0.000 3.469 108 R HA 0.080 4.410 4.340 -0.017 0.000 0.266 108 R C -1.168 175.151 176.300 0.033 0.000 0.896 108 R CA 0.171 56.267 56.100 -0.007 0.000 0.778 108 R CB 2.373 32.647 30.300 -0.042 0.000 1.659 108 R HN 0.565 8.878 8.270 0.072 0.000 0.457 109 G N 0.011 108.825 108.800 0.023 0.000 2.677 109 G HA2 -0.390 3.586 3.960 0.027 0.000 0.321 109 G HA3 -0.390 3.597 3.960 0.046 0.000 0.321 109 G C 1.393 176.313 174.900 0.034 0.000 1.181 109 G CA 1.645 46.765 45.100 0.034 0.000 0.965 109 G HN 0.457 8.752 8.290 0.008 0.000 0.548 110 S N 6.305 122.032 115.700 0.045 0.000 2.871 110 S HA -0.041 4.445 4.470 0.027 0.000 0.254 110 S C -0.071 174.552 174.600 0.038 0.000 1.088 110 S CA -0.521 57.701 58.200 0.037 0.000 1.166 110 S CB -0.460 62.762 63.200 0.037 0.000 0.826 110 S HN 0.169 8.513 8.310 0.057 0.000 0.471 111 G N 0.861 109.685 108.800 0.040 0.000 2.283 111 G HA2 -0.369 3.615 3.960 0.039 0.000 0.280 111 G HA3 -0.369 3.609 3.960 0.030 0.000 0.280 111 G C -1.040 173.906 174.900 0.078 0.000 1.029 111 G CA 1.049 46.176 45.100 0.044 0.000 0.840 111 G HN 0.030 8.214 8.290 0.036 0.127 0.505 112 R N -5.294 115.275 120.500 0.116 0.000 3.474 112 R HA 0.515 5.181 4.340 0.189 -0.212 0.224 112 R C -1.667 174.867 176.300 0.389 0.000 1.554 112 R CA -2.017 54.196 56.100 0.187 0.000 0.952 112 R CB 2.103 32.452 30.300 0.080 0.000 1.691 112 R HN -0.689 7.617 8.270 0.103 0.026 0.512 113 W N -3.127 118.197 121.300 0.040 0.000 2.576 113 W HA 0.669 5.526 4.660 0.054 -0.164 0.360 113 W C -0.534 176.062 176.519 0.128 0.000 1.109 113 W CA -3.143 54.252 57.345 0.082 0.000 1.237 113 W CB 2.212 31.751 29.460 0.132 0.000 1.369 113 W HN -0.077 8.293 8.180 0.316 0.000 0.609 114 N N -0.602 118.312 118.700 0.357 0.000 2.500 114 N HA 0.291 5.230 4.740 0.332 0.000 0.291 114 N C -2.534 173.106 175.510 0.217 0.000 1.092 114 N CA -0.110 53.102 53.050 0.269 0.000 0.890 114 N CB 4.260 42.836 38.487 0.148 0.000 1.466 114 N HN 0.813 9.268 8.380 0.275 0.090 0.507 115 D N 4.209 124.762 120.400 0.254 0.000 2.280 115 D HA 0.066 4.687 4.640 -0.033 0.000 0.243 115 D C -1.606 174.673 176.300 -0.035 0.000 1.129 115 D CA -0.012 54.015 54.000 0.044 0.000 0.848 115 D CB 0.977 41.765 40.800 -0.021 0.000 1.107 115 D HN 0.353 8.941 8.370 0.362 0.000 0.471 116 A N 5.891 128.651 122.820 -0.101 0.000 2.610 116 A HA 0.492 4.990 4.320 -0.021 -0.191 0.291 116 A C -1.327 176.223 177.584 -0.058 0.000 1.086 116 A CA -1.371 50.645 52.037 -0.035 0.000 0.677 116 A CB 2.856 21.878 19.000 0.035 0.000 1.278 116 A HN -0.217 7.836 8.150 -0.162 0.000 0.414 117 F N 0.705 120.586 119.950 -0.116 0.000 2.025 117 F HA -0.463 3.954 4.527 -0.155 0.018 0.297 117 F C 0.226 175.957 175.800 -0.116 0.000 1.171 117 F CA 5.090 63.020 58.000 -0.118 0.000 1.204 117 F CB 0.553 39.512 39.000 -0.068 0.000 0.948 117 F HN -0.213 8.148 8.300 0.192 0.054 0.512 118 c N -5.677 113.069 118.600 0.244 0.000 3.727 118 c HA 0.008 4.635 4.570 0.095 0.000 0.391 118 c C -1.533 172.689 174.090 0.219 0.000 2.615 118 c CA -0.395 56.029 56.329 0.158 0.000 1.422 118 c CB -1.756 40.800 42.510 0.077 0.000 2.171 118 c HN -0.257 8.202 8.230 0.381 0.000 0.500 119 D N -0.367 120.147 120.400 0.191 0.000 2.367 119 D HA -0.009 4.716 4.640 0.141 0.000 0.207 119 D C -0.499 175.879 176.300 0.129 0.000 1.034 119 D CA 0.568 54.651 54.000 0.139 0.000 0.861 119 D CB 0.402 41.255 40.800 0.088 0.000 0.943 119 D HN 0.155 8.637 8.370 0.186 0.000 0.515 120 R N -0.415 120.168 120.500 0.138 0.000 2.446 120 R HA -0.146 4.242 4.340 0.079 0.000 0.325 120 R C -0.394 176.003 176.300 0.161 0.000 0.997 120 R CA 0.206 56.375 56.100 0.114 0.000 1.010 120 R CB -1.263 29.087 30.300 0.083 0.000 0.946 120 R HN -0.056 8.251 8.270 0.144 0.050 0.422 121 K N 5.531 126.000 120.400 0.115 0.000 2.206 121 K HA 0.006 4.474 4.320 0.247 0.000 0.268 121 K C -0.497 176.135 176.600 0.054 0.000 1.111 121 K CA -0.483 55.890 56.287 0.143 0.000 0.955 121 K CB -0.833 31.731 32.500 0.107 0.000 1.406 121 K HN 0.135 8.433 8.250 0.080 0.000 0.427 122 L N 1.162 122.368 121.223 -0.027 0.000 2.946 122 L HA -0.026 4.160 4.340 -0.257 0.000 0.189 122 L C 0.226 176.980 176.870 -0.194 0.000 1.249 122 L CA -0.348 54.273 54.840 -0.366 0.000 1.098 122 L CB 0.961 42.328 42.059 -1.152 0.000 2.064 122 L HN -0.467 7.868 8.230 0.174 0.000 0.522 123 G N -4.874 103.745 108.800 -0.301 0.000 5.371 123 G HA2 0.125 4.320 3.960 0.149 0.000 0.208 123 G HA3 0.125 4.070 3.960 -0.024 0.000 0.208 123 G C -2.263 172.610 174.900 -0.046 0.000 0.815 123 G CA 0.791 45.869 45.100 -0.037 0.000 0.735 123 G HN -0.458 7.521 8.290 -0.519 0.000 0.284 124 A N -0.172 122.599 122.820 -0.081 0.000 2.427 124 A HA 0.407 4.810 4.320 0.008 -0.078 0.298 124 A C -1.988 175.814 177.584 0.364 0.000 1.036 124 A CA -0.762 51.285 52.037 0.017 0.000 0.701 124 A CB 2.751 21.652 19.000 -0.165 0.000 1.250 124 A HN -0.740 7.179 8.150 -0.385 0.000 0.412 125 W N 2.571 123.879 121.300 0.012 0.000 2.311 125 W HA 0.245 5.048 4.660 0.238 0.000 0.317 125 W C -2.051 174.324 176.519 -0.239 0.000 1.065 125 W CA -2.488 54.862 57.345 0.009 0.000 1.364 125 W CB 0.112 29.554 29.460 -0.031 0.000 1.233 125 W HN 0.206 8.386 8.180 0.211 0.127 0.409 126 V N 4.595 124.500 119.914 -0.015 0.000 2.417 126 V HA 0.732 4.959 4.120 -0.175 -0.212 0.291 126 V C -0.593 175.402 176.094 -0.165 0.000 1.024 126 V CA -1.749 60.460 62.300 -0.152 0.000 0.861 126 V CB 1.882 33.541 31.823 -0.273 0.000 0.985 126 V HN 0.102 8.343 8.190 0.085 0.000 0.436 127 c N 6.237 124.723 118.600 -0.190 0.000 3.154 127 c HA 0.658 5.170 4.570 -0.238 -0.085 0.312 127 c C -1.619 172.299 174.090 -0.287 0.000 1.349 127 c CA -1.780 54.428 56.329 -0.203 0.000 1.518 127 c CB 4.718 47.190 42.510 -0.063 0.000 1.934 127 c HN 1.115 9.125 8.230 -0.184 0.110 0.462 128 D N -0.517 119.726 120.400 -0.262 0.000 2.619 128 D HA 0.658 5.353 4.640 -0.120 -0.127 0.241 128 D C -1.663 174.642 176.300 0.008 0.000 1.087 128 D CA -1.186 52.708 54.000 -0.178 0.000 0.851 128 D CB 3.724 44.358 40.800 -0.276 0.000 1.474 128 D HN 0.885 9.013 8.370 -0.203 0.120 0.478 129 R N -0.442 120.130 120.500 0.121 0.000 2.629 129 R HA 0.222 4.627 4.340 0.108 0.000 0.266 129 R C -1.871 174.542 176.300 0.188 0.000 1.051 129 R CA -1.526 54.660 56.100 0.142 0.000 0.895 129 R CB 3.919 34.313 30.300 0.157 0.000 1.246 129 R HN 0.797 9.078 8.270 0.198 0.108 0.459 130 L N 3.753 125.064 121.223 0.146 0.000 2.455 130 L HA -0.115 4.309 4.340 0.141 0.000 0.272 130 L C -0.475 176.471 176.870 0.125 0.000 1.174 130 L CA 0.501 55.417 54.840 0.127 0.000 0.869 130 L CB 0.120 42.231 42.059 0.087 0.000 1.130 130 L HN 0.313 8.614 8.230 0.119 0.000 0.474 131 A N 3.681 126.566 122.820 0.108 0.000 2.573 131 A HA -0.229 4.157 4.320 0.111 0.000 0.250 131 A C -1.081 176.532 177.584 0.048 0.000 1.049 131 A CA 1.300 53.385 52.037 0.079 0.000 0.767 131 A CB 0.286 19.312 19.000 0.043 0.000 0.965 131 A HN -0.184 8.028 8.150 0.103 0.000 0.514 132 T N -1.366 113.204 114.554 0.025 0.000 2.645 132 T HA 0.283 4.636 4.350 0.005 0.000 0.273 132 T C -1.404 173.265 174.700 -0.052 0.000 0.960 132 T CA -2.269 59.828 62.100 -0.005 0.000 1.051 132 T CB 2.579 71.449 68.868 0.004 0.000 1.366 132 T HN -0.376 7.878 8.240 0.023 0.000 0.536 133 c N -2.421 116.145 118.600 -0.056 0.000 2.548 133 c HA 0.427 4.948 4.570 -0.082 0.000 0.412 133 c C -1.011 173.010 174.090 -0.115 0.000 1.588 133 c CA -1.007 55.277 56.329 -0.076 0.000 1.861 133 c CB 1.094 43.576 42.510 -0.047 0.000 1.983 133 c HN 0.070 8.277 8.230 -0.039 0.000 0.497 134 T N -1.602 112.886 114.554 -0.110 0.000 3.089 134 T HA 0.261 4.531 4.350 -0.132 0.000 0.340 134 T C -2.262 172.388 174.700 -0.085 0.000 1.008 134 T CA -2.219 59.806 62.100 -0.125 0.000 1.096 134 T CB 0.181 68.948 68.868 -0.168 0.000 1.024 134 T HN -0.096 8.091 8.240 -0.089 0.000 0.477 135 P HA 0.211 4.606 4.420 -0.043 0.000 0.272 135 P C -1.236 176.037 177.300 -0.046 0.000 1.223 135 P CA -1.409 61.663 63.100 -0.048 0.000 0.784 135 P CB -0.182 31.495 31.700 -0.038 0.000 0.923 136 P HA -0.062 4.336 4.420 -0.036 0.000 0.234 136 P C -0.464 176.820 177.300 -0.027 0.000 1.167 136 P CA 0.858 63.939 63.100 -0.032 0.000 0.763 136 P CB 0.295 31.979 31.700 -0.025 0.000 0.835 137 A N -1.196 121.609 122.820 -0.025 0.000 1.924 137 A HA 0.043 4.353 4.320 -0.016 0.000 0.211 137 A C 0.548 178.120 177.584 -0.021 0.000 1.198 137 A CA 0.606 52.631 52.037 -0.020 0.000 0.657 137 A CB -0.130 18.860 19.000 -0.016 0.000 0.852 137 A HN -0.394 7.665 8.150 -0.028 0.074 0.454 138 S N -1.433 114.250 115.700 -0.029 0.000 2.633 138 S HA 0.018 4.476 4.470 -0.021 0.000 0.257 138 S C -0.437 174.141 174.600 -0.037 0.000 1.265 138 S CA -0.311 57.870 58.200 -0.031 0.000 0.980 138 S CB 0.680 63.855 63.200 -0.042 0.000 1.017 138 S HN -0.605 7.685 8.310 -0.033 0.000 0.577 139 E N 0.427 120.605 120.200 -0.037 0.000 2.299 139 E HA -0.066 4.270 4.350 -0.024 0.000 0.272 139 E C -0.170 176.390 176.600 -0.066 0.000 1.043 139 E CA 0.490 56.869 56.400 -0.036 0.000 0.895 139 E CB 0.276 29.966 29.700 -0.018 0.000 1.011 139 E HN 0.159 8.499 8.360 -0.034 0.000 0.432 140 G N 3.703 112.469 108.800 -0.057 0.000 2.710 140 G HA2 0.257 4.146 3.960 -0.118 0.000 0.198 140 G HA3 0.257 4.171 3.960 -0.076 0.000 0.198 140 G C -1.161 173.707 174.900 -0.054 0.000 1.797 140 G CA 0.469 45.522 45.100 -0.078 0.000 0.759 140 G HN 0.341 8.609 8.290 -0.037 0.000 0.808 141 S N 1.283 116.958 115.700 -0.040 0.000 3.334 141 S HA 0.007 4.468 4.470 -0.015 0.000 0.224 141 S C -0.042 174.550 174.600 -0.013 0.000 0.959 141 S CA 0.224 58.410 58.200 -0.024 0.000 0.815 141 S CB 0.770 63.953 63.200 -0.027 0.000 0.861 141 S HN 0.106 8.390 8.310 -0.043 0.000 0.596 142 A N 1.165 123.975 122.820 -0.016 0.000 2.822 142 A HA -0.211 4.102 4.320 -0.013 0.000 0.287 142 A C -1.128 176.453 177.584 -0.006 0.000 1.479 142 A CA 0.910 52.941 52.037 -0.011 0.000 0.779 142 A CB -1.401 17.594 19.000 -0.009 0.000 1.022 142 A HN 0.215 8.352 8.150 -0.022 0.000 0.532 143 E N 0.000 120.197 120.200 -0.006 0.000 2.725 143 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 143 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 143 E CB 0.000 29.702 29.700 0.003 0.000 0.812 143 E HN 0.000 8.337 8.360 -0.009 0.017 0.440