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 3e8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.464 4.480 -0.027 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 K N 0.572 120.962 120.400 -0.016 0.000 2.440 2 K HA -0.067 4.251 4.320 -0.003 0.000 0.270 2 K C -0.636 175.958 176.600 -0.009 0.000 0.980 2 K CA -0.058 56.225 56.287 -0.006 0.000 0.953 2 K CB 0.449 32.952 32.500 0.005 0.000 0.925 2 K HN -0.074 8.167 8.250 -0.015 0.000 0.497 3 E N 2.478 122.677 120.200 -0.001 0.000 2.351 3 E HA -0.138 4.211 4.350 -0.003 0.000 0.266 3 E C -1.365 175.241 176.600 0.010 0.000 1.031 3 E CA 0.065 56.466 56.400 0.002 0.000 0.911 3 E CB 0.203 29.907 29.700 0.007 0.000 0.986 3 E HN 0.126 8.487 8.360 0.002 0.000 0.446 4 I N 5.597 126.173 120.570 0.010 0.000 2.433 4 I HA 0.157 4.483 4.170 0.032 -0.137 0.292 4 I C -0.038 176.103 176.117 0.040 0.000 1.001 4 I CA -2.378 58.937 61.300 0.024 0.000 1.119 4 I CB 1.646 39.650 38.000 0.007 0.000 1.289 4 I HN 0.356 8.568 8.210 0.004 0.000 0.438 5 K N 4.548 124.981 120.400 0.055 0.000 2.380 5 K HA 0.341 4.699 4.320 0.063 0.000 0.198 5 K C -1.144 175.515 176.600 0.097 0.000 1.070 5 K CA -0.562 55.765 56.287 0.066 0.000 1.040 5 K CB 1.514 34.046 32.500 0.053 0.000 0.903 5 K HN 0.782 9.066 8.250 0.056 0.000 0.549 6 L N -1.238 120.052 121.223 0.113 0.000 2.565 6 L HA 0.310 4.896 4.340 0.185 -0.136 0.261 6 L C -2.903 174.082 176.870 0.192 0.000 0.932 6 L CA 0.173 55.107 54.840 0.157 0.000 0.878 6 L CB 3.603 45.735 42.059 0.122 0.000 1.333 6 L HN -0.891 7.401 8.230 0.103 0.000 0.409 7 I N 4.501 125.224 120.570 0.256 0.000 2.378 7 I HA 0.573 5.129 4.170 0.335 -0.185 0.291 7 I C -1.553 174.809 176.117 0.408 0.000 0.992 7 I CA -1.119 60.385 61.300 0.340 0.000 1.154 7 I CB 1.972 40.177 38.000 0.341 0.000 1.315 7 I HN 0.095 8.468 8.210 0.271 0.000 0.448 8 L N 6.238 127.736 121.223 0.459 0.000 2.333 8 L HA 1.023 5.819 4.340 0.398 -0.218 0.269 8 L C -0.720 176.458 176.870 0.514 0.000 1.010 8 L CA -1.754 53.370 54.840 0.473 0.000 0.818 8 L CB 3.528 45.840 42.059 0.422 0.000 1.306 8 L HN 0.610 9.134 8.230 0.490 0.000 0.430 9 T N 1.115 115.889 114.554 0.365 0.000 2.982 9 T HA 0.447 4.916 4.350 -0.085 -0.170 0.321 9 T C -1.805 172.913 174.700 0.030 0.000 1.229 9 T CA -1.571 60.603 62.100 0.123 0.000 1.044 9 T CB 2.153 71.153 68.868 0.220 0.000 1.184 9 T HN 0.165 8.599 8.240 0.324 0.000 0.477 10 D N 6.421 126.777 120.400 -0.074 0.000 2.377 10 D HA 0.405 5.291 4.640 -0.002 -0.247 0.245 10 D C -0.009 176.152 176.300 -0.231 0.000 1.196 10 D CA -1.073 52.891 54.000 -0.061 0.000 0.962 10 D CB 1.609 42.400 40.800 -0.016 0.000 1.127 10 D HN -0.160 8.068 8.370 -0.236 0.000 0.471 11 I N -2.359 118.090 120.570 -0.201 0.000 3.325 11 I HA 0.045 3.962 4.170 -0.422 0.000 0.237 11 I C 0.011 176.152 176.117 0.040 0.000 1.068 11 I CA 0.831 62.008 61.300 -0.204 0.000 1.511 11 I CB 0.759 38.658 38.000 -0.168 0.000 1.409 11 I HN 0.215 8.352 8.210 -0.121 0.000 0.464 12 D N -0.151 120.273 120.400 0.040 0.000 2.417 12 D HA -0.197 4.491 4.640 0.080 0.000 0.250 12 D C 0.929 177.265 176.300 0.060 0.000 1.166 12 D CA 1.723 55.760 54.000 0.062 0.000 0.881 12 D CB -0.094 40.734 40.800 0.047 0.000 1.164 12 D HN -0.038 8.343 8.370 0.019 0.000 0.467 13 G N 3.260 112.103 108.800 0.072 0.000 2.199 13 G HA2 -0.372 3.665 3.960 0.050 0.000 0.254 13 G HA3 -0.372 3.851 3.960 0.041 -0.238 0.254 13 G C -0.689 174.259 174.900 0.079 0.000 0.982 13 G CA 0.884 46.019 45.100 0.059 0.000 0.632 13 G HN 0.245 8.584 8.290 0.080 0.000 0.529 14 V N -0.148 119.851 119.914 0.141 0.000 3.097 14 V HA 0.094 4.297 4.120 0.139 0.000 0.223 14 V C 0.199 176.506 176.094 0.354 0.000 1.199 14 V CA 1.962 64.389 62.300 0.212 0.000 1.260 14 V CB 0.828 32.782 31.823 0.217 0.000 1.155 14 V HN -0.433 7.781 8.190 0.158 0.071 0.509 15 W N -2.051 119.301 121.300 0.087 0.000 2.699 15 W HA 0.083 4.845 4.660 0.170 0.000 0.249 15 W C -0.218 176.402 176.519 0.169 0.000 1.280 15 W CA 0.644 58.089 57.345 0.166 0.000 1.345 15 W CB -0.056 29.537 29.460 0.222 0.000 1.128 15 W HN -0.285 8.282 8.180 0.645 0.000 0.642 16 T N -8.251 106.474 114.554 0.286 0.000 2.865 16 T HA 0.440 4.865 4.350 0.125 0.000 0.294 16 T C -1.114 173.645 174.700 0.098 0.000 1.119 16 T CA -2.860 59.323 62.100 0.138 0.000 1.007 16 T CB 2.938 71.838 68.868 0.053 0.000 1.225 16 T HN -0.920 7.430 8.240 0.271 0.054 0.515 17 D N -0.359 120.078 120.400 0.061 0.000 2.323 17 D HA -0.083 4.687 4.640 0.040 -0.106 0.239 17 D C 1.042 177.348 176.300 0.009 0.000 1.129 17 D CA -1.009 53.011 54.000 0.034 0.000 0.865 17 D CB -1.567 39.247 40.800 0.022 0.000 0.913 17 D HN 0.407 8.813 8.370 0.060 0.000 0.517 18 G N -1.333 107.476 108.800 0.016 0.000 2.176 18 G HA2 -0.336 3.632 3.960 0.013 0.000 0.253 18 G HA3 -0.336 3.618 3.960 -0.011 0.000 0.253 18 G C 0.376 175.251 174.900 -0.041 0.000 0.979 18 G CA 0.152 45.250 45.100 -0.004 0.000 0.641 18 G HN -0.316 7.903 8.290 0.036 0.092 0.530 19 G N -0.377 108.380 108.800 -0.071 0.000 2.398 19 G HA2 -0.069 3.733 3.960 -0.263 0.000 0.246 19 G HA3 -0.069 3.716 3.960 -0.292 0.000 0.246 19 G C -1.562 173.266 174.900 -0.121 0.000 1.289 19 G CA -0.207 44.768 45.100 -0.209 0.000 0.869 19 G HN -0.290 8.161 8.290 -0.041 -0.185 0.543 20 M N 3.109 122.610 119.600 -0.164 0.000 2.067 20 M HA 0.227 4.845 4.480 0.229 0.000 0.286 20 M C -0.835 175.548 176.300 0.139 0.000 0.922 20 M CA -0.959 54.406 55.300 0.108 0.000 0.937 20 M CB 2.629 35.339 32.600 0.183 0.000 1.550 20 M HN -0.263 7.868 8.290 -0.265 0.000 0.433 21 F N 3.826 123.951 119.950 0.291 0.000 2.411 21 F HA 0.212 4.836 4.527 0.162 0.000 0.350 21 F C -1.147 174.967 175.800 0.523 0.000 1.114 21 F CA -0.864 57.291 58.000 0.259 0.000 1.135 21 F CB 1.253 40.290 39.000 0.062 0.000 1.120 21 F HN -0.056 8.707 8.300 0.772 0.000 0.495 22 Y N 2.644 123.097 120.300 0.256 0.000 2.393 22 Y HA 0.320 5.230 4.550 0.356 -0.146 0.341 22 Y C -0.256 175.754 175.900 0.183 0.000 0.988 22 Y CA -2.769 55.481 58.100 0.250 0.000 1.078 22 Y CB 2.436 40.979 38.460 0.137 0.000 1.203 22 Y HN 0.136 8.705 8.280 0.482 0.000 0.453 23 D N 2.748 123.374 120.400 0.377 0.000 2.595 23 D HA 0.239 4.965 4.640 0.143 0.000 0.268 23 D C 0.606 177.021 176.300 0.191 0.000 1.181 23 D CA -1.480 52.658 54.000 0.231 0.000 1.085 23 D CB 0.762 41.729 40.800 0.279 0.000 1.186 23 D HN 0.088 8.727 8.370 0.449 0.000 0.621 24 Q N -2.956 116.927 119.800 0.138 0.000 2.403 24 Q HA 0.014 4.416 4.340 0.104 0.000 0.203 24 Q C 0.447 176.502 176.000 0.092 0.000 0.932 24 Q CA 1.286 57.151 55.803 0.103 0.000 0.945 24 Q CB 0.463 29.245 28.738 0.073 0.000 1.045 24 Q HN 0.480 8.827 8.270 0.129 0.000 0.511 25 T N -6.534 108.082 114.554 0.105 0.000 3.040 25 T HA 0.233 4.617 4.350 0.057 0.000 0.266 25 T C 1.031 175.758 174.700 0.045 0.000 1.005 25 T CA -0.302 61.840 62.100 0.071 0.000 0.906 25 T CB 1.353 70.266 68.868 0.075 0.000 1.082 25 T HN -0.459 8.210 8.240 0.137 -0.347 0.531 26 G N 0.863 109.690 108.800 0.045 0.000 2.176 26 G HA2 -0.409 3.534 3.960 -0.027 0.000 0.232 26 G HA3 -0.409 3.539 3.960 -0.019 0.000 0.232 26 G C -0.546 174.316 174.900 -0.063 0.000 0.986 26 G CA -0.331 44.760 45.100 -0.015 0.000 0.643 26 G HN -0.074 8.331 8.290 0.073 -0.072 0.522 27 N N 0.824 119.512 118.700 -0.019 0.000 2.434 27 N HA 0.104 4.709 4.740 -0.225 0.000 0.266 27 N C -1.895 173.562 175.510 -0.088 0.000 1.223 27 N CA -0.613 52.344 53.050 -0.154 0.000 0.972 27 N CB 1.849 40.193 38.487 -0.238 0.000 1.207 27 N HN -0.338 8.258 8.380 0.062 -0.178 0.525 28 E N 0.077 120.089 120.200 -0.313 0.000 2.366 28 E HA 0.637 5.412 4.350 0.359 -0.210 0.278 28 E C -2.010 174.545 176.600 -0.074 0.000 0.923 28 E CA -1.159 55.245 56.400 0.007 0.000 0.761 28 E CB 3.398 33.010 29.700 -0.148 0.000 1.231 28 E HN 0.034 8.057 8.360 -0.561 0.000 0.443 29 W N 0.952 122.307 121.300 0.091 0.000 2.950 29 W HA 0.338 5.001 4.660 0.006 0.000 0.340 29 W C -2.307 174.296 176.519 0.139 0.000 1.139 29 W CA -1.216 56.158 57.345 0.049 0.000 1.188 29 W CB 3.604 32.986 29.460 -0.130 0.000 1.426 29 W HN 0.213 8.876 8.180 0.804 0.000 0.531 30 K N -1.037 119.480 120.400 0.196 0.000 2.385 30 K HA 0.304 4.759 4.320 0.224 0.000 0.248 30 K C -1.131 175.353 176.600 -0.194 0.000 0.955 30 K CA -1.345 54.937 56.287 -0.009 0.000 0.816 30 K CB 3.363 35.643 32.500 -0.367 0.000 1.250 30 K HN -0.015 8.303 8.250 0.114 0.000 0.434 31 K N 4.533 124.846 120.400 -0.144 0.000 2.334 31 K HA 0.194 4.453 4.320 -0.102 0.000 0.265 31 K C -1.132 175.342 176.600 -0.209 0.000 1.039 31 K CA -0.672 55.548 56.287 -0.112 0.000 0.920 31 K CB 0.649 33.209 32.500 0.099 0.000 1.160 31 K HN 0.378 8.629 8.250 0.002 0.000 0.451 32 F N 3.093 123.132 119.950 0.148 0.000 2.380 32 F HA 0.299 5.096 4.527 0.170 -0.168 0.319 32 F C 0.617 176.464 175.800 0.078 0.000 1.113 32 F CA -0.944 57.139 58.000 0.139 0.000 1.056 32 F CB 1.551 40.640 39.000 0.150 0.000 1.289 32 F HN 0.138 8.473 8.300 0.059 0.000 0.515 33 N N 0.436 119.283 118.700 0.244 0.000 2.407 33 N HA 0.183 4.989 4.740 0.109 0.000 0.277 33 N C 0.485 176.031 175.510 0.060 0.000 0.995 33 N CA -1.040 52.079 53.050 0.114 0.000 0.903 33 N CB 1.712 40.243 38.487 0.073 0.000 1.218 33 N HN 0.233 8.772 8.380 0.264 0.000 0.487 34 T N 5.989 120.571 114.554 0.046 0.000 2.849 34 T HA -0.394 3.954 4.350 -0.002 0.000 0.270 34 T C 0.610 175.297 174.700 -0.021 0.000 1.066 34 T CA 2.549 64.653 62.100 0.007 0.000 1.130 34 T CB -0.184 68.689 68.868 0.009 0.000 0.864 34 T HN 0.543 8.817 8.240 0.057 0.000 0.481 35 S N -0.639 115.055 115.700 -0.009 0.000 2.442 35 S HA -0.306 4.157 4.470 -0.011 0.000 0.236 35 S C 2.273 176.861 174.600 -0.020 0.000 1.007 35 S CA 2.671 60.864 58.200 -0.010 0.000 0.965 35 S CB -0.256 62.946 63.200 0.005 0.000 0.773 35 S HN -0.418 8.193 8.310 0.005 -0.298 0.504 36 D N 2.190 122.552 120.400 -0.063 0.000 2.312 36 D HA -0.082 4.552 4.640 -0.010 0.000 0.211 36 D C 2.101 178.346 176.300 -0.092 0.000 0.964 36 D CA 2.385 56.324 54.000 -0.103 0.000 0.877 36 D CB -0.580 40.004 40.800 -0.361 0.000 0.924 36 D HN -0.318 7.993 8.370 -0.070 0.017 0.515 37 S N 1.873 117.511 115.700 -0.104 0.000 2.387 37 S HA -0.348 4.072 4.470 -0.082 0.000 0.230 37 S C 1.185 175.786 174.600 0.003 0.000 1.035 37 S CA 3.560 61.721 58.200 -0.065 0.000 1.014 37 S CB -0.134 63.028 63.200 -0.063 0.000 0.836 37 S HN -0.291 7.800 8.310 -0.099 0.160 0.466 38 A N -0.254 122.565 122.820 -0.003 0.000 2.070 38 A HA -0.151 4.139 4.320 -0.051 0.000 0.220 38 A C 1.783 179.455 177.584 0.146 0.000 1.159 38 A CA 2.482 54.526 52.037 0.011 0.000 0.656 38 A CB -0.884 18.124 19.000 0.013 0.000 0.800 38 A HN -0.474 7.649 8.150 -0.012 0.019 0.453 39 G N -1.639 107.244 108.800 0.138 0.000 2.418 39 G HA2 -0.289 3.709 3.960 0.063 0.000 0.217 39 G HA3 -0.289 3.590 3.960 -0.135 0.000 0.217 39 G C 1.157 176.159 174.900 0.169 0.000 1.158 39 G CA 2.106 47.243 45.100 0.063 0.000 0.771 39 G HN -0.313 7.912 8.290 0.115 0.134 0.545 40 I N 2.373 123.070 120.570 0.212 0.000 2.252 40 I HA -0.320 3.847 4.170 -0.005 0.000 0.245 40 I C 1.125 177.157 176.117 -0.142 0.000 1.102 40 I CA 0.741 62.037 61.300 -0.007 0.000 1.385 40 I CB -1.323 36.638 38.000 -0.066 0.000 1.064 40 I HN -0.655 7.693 8.210 0.229 0.000 0.414 41 F N 2.682 122.529 119.950 -0.172 0.000 2.065 41 F HA -0.422 4.007 4.527 -0.164 0.000 0.298 41 F C 1.372 177.078 175.800 -0.155 0.000 1.112 41 F CA 4.612 62.475 58.000 -0.228 0.000 1.212 41 F CB 0.089 38.846 39.000 -0.404 0.000 0.975 41 F HN -0.544 7.834 8.300 0.129 0.000 0.476 42 W N -3.097 118.212 121.300 0.016 0.000 2.381 42 W HA -0.483 4.048 4.660 -0.215 0.000 0.301 42 W C 1.876 178.327 176.519 -0.114 0.000 1.205 42 W CA 2.548 59.840 57.345 -0.088 0.000 1.285 42 W CB -0.209 29.269 29.460 0.030 0.000 1.133 42 W HN -0.147 8.140 8.180 0.178 0.000 0.521 43 A N -0.645 122.267 122.820 0.154 0.000 1.865 43 A HA -0.467 3.930 4.320 0.128 0.000 0.217 43 A C 1.838 179.521 177.584 0.166 0.000 1.191 43 A CA 3.111 55.226 52.037 0.129 0.000 0.623 43 A CB -0.851 18.227 19.000 0.132 0.000 0.826 43 A HN -0.325 7.911 8.150 0.143 0.000 0.444 44 H N -1.757 117.307 119.070 -0.010 0.000 2.423 44 H HA -0.248 4.298 4.556 -0.016 0.000 0.297 44 H C 3.441 178.691 175.328 -0.130 0.000 1.075 44 H CA 2.107 58.118 56.048 -0.061 0.000 1.342 44 H CB 0.077 29.795 29.762 -0.074 0.000 1.395 44 H HN -0.014 8.273 8.280 0.013 0.000 0.530 45 N N 0.464 119.090 118.700 -0.123 0.000 2.205 45 N HA -0.231 4.390 4.740 -0.198 0.000 0.186 45 N C 1.096 176.598 175.510 -0.013 0.000 1.015 45 N CA 2.592 55.541 53.050 -0.169 0.000 0.862 45 N CB 0.076 38.367 38.487 -0.325 0.000 0.986 45 N HN -0.033 8.214 8.380 -0.222 0.000 0.429 46 K N -3.282 117.144 120.400 0.043 0.000 2.387 46 K HA 0.101 4.445 4.320 0.040 0.000 0.198 46 K C -0.272 176.356 176.600 0.047 0.000 1.022 46 K CA -1.073 55.244 56.287 0.050 0.000 1.128 46 K CB -0.429 32.106 32.500 0.058 0.000 0.853 46 K HN -0.609 7.561 8.250 0.062 0.117 0.523 47 G N -0.896 107.933 108.800 0.049 0.000 2.147 47 G HA2 -0.408 3.564 3.960 0.020 0.000 0.244 47 G HA3 -0.408 3.569 3.960 0.028 0.000 0.244 47 G C -0.471 174.473 174.900 0.074 0.000 1.005 47 G CA 0.657 45.781 45.100 0.040 0.000 0.713 47 G HN -0.448 7.689 8.290 0.050 0.183 0.515 48 I N 1.096 121.742 120.570 0.127 0.000 2.354 48 I HA 0.362 4.611 4.170 0.132 0.000 0.292 48 I C -2.141 174.126 176.117 0.250 0.000 0.989 48 I CA -4.361 57.034 61.300 0.157 0.000 1.188 48 I CB 0.452 38.533 38.000 0.135 0.000 1.342 48 I HN -0.283 8.016 8.210 0.147 0.000 0.457 49 P HA 0.167 4.929 4.420 0.343 -0.136 0.276 49 P C -1.737 175.781 177.300 0.364 0.000 1.244 49 P CA -1.189 62.104 63.100 0.321 0.000 0.801 49 P CB 1.120 33.029 31.700 0.347 0.000 1.006 50 V N -1.104 119.049 119.914 0.398 0.000 2.604 50 V HA 0.821 5.416 4.120 0.401 -0.235 0.305 50 V C -0.553 175.786 176.094 0.407 0.000 1.043 50 V CA -1.811 60.726 62.300 0.395 0.000 0.888 50 V CB 3.572 35.626 31.823 0.385 0.000 0.995 50 V HN 0.200 8.955 8.190 0.406 -0.321 0.429 51 G N 3.931 112.969 108.800 0.397 0.000 2.524 51 G HA2 0.796 5.180 3.960 0.381 0.000 0.310 51 G HA3 0.796 5.013 3.960 0.430 0.000 0.310 51 G C -2.699 172.343 174.900 0.237 0.000 1.279 51 G CA -1.865 43.461 45.100 0.377 0.000 0.974 51 G HN 0.400 8.919 8.290 0.382 0.000 0.484 52 I N 1.968 122.622 120.570 0.140 0.000 2.353 52 I HA 0.501 4.840 4.170 -0.051 -0.200 0.293 52 I C -1.027 175.167 176.117 0.129 0.000 0.992 52 I CA -0.695 60.604 61.300 -0.003 0.000 1.268 52 I CB 2.207 40.079 38.000 -0.213 0.000 1.387 52 I HN 0.193 8.493 8.210 0.151 0.000 0.478 53 L N 6.733 128.021 121.223 0.109 0.000 2.325 53 L HA 0.711 5.293 4.340 0.151 -0.151 0.281 53 L C -1.218 175.689 176.870 0.062 0.000 1.004 53 L CA -1.253 53.654 54.840 0.112 0.000 0.823 53 L CB 1.969 44.069 42.059 0.068 0.000 1.236 53 L HN 0.291 8.584 8.230 0.105 0.000 0.415 54 T N 1.694 116.277 114.554 0.048 0.000 2.956 54 T HA 0.514 4.883 4.350 0.031 0.000 0.312 54 T C 0.353 175.073 174.700 0.034 0.000 1.151 54 T CA -2.623 59.492 62.100 0.025 0.000 1.024 54 T CB 2.498 71.359 68.868 -0.012 0.000 1.140 54 T HN 0.044 8.327 8.240 0.070 0.000 0.473 55 G N 4.100 112.919 108.800 0.031 0.000 2.572 55 G HA2 -0.054 4.155 3.960 0.028 0.000 0.216 55 G HA3 -0.054 3.923 3.960 0.028 0.000 0.216 55 G C -0.181 174.736 174.900 0.029 0.000 1.133 55 G CA 0.521 45.638 45.100 0.029 0.000 0.791 55 G HN 0.752 9.062 8.290 0.032 0.000 0.538 56 E N 0.190 120.408 120.200 0.029 0.000 2.369 56 E HA 0.086 4.455 4.350 0.032 0.000 0.255 56 E C -1.197 175.416 176.600 0.022 0.000 1.172 56 E CA -0.835 55.583 56.400 0.030 0.000 0.932 56 E CB 1.107 30.829 29.700 0.037 0.000 1.040 56 E HN -0.757 7.594 8.360 0.028 0.026 0.454 57 K N 0.642 121.053 120.400 0.017 0.000 2.637 57 K HA 0.274 4.813 4.320 0.007 -0.214 0.248 57 K C -0.930 175.669 176.600 -0.001 0.000 0.971 57 K CA -0.724 55.567 56.287 0.008 0.000 0.858 57 K CB 1.355 33.859 32.500 0.007 0.000 1.170 57 K HN 0.190 8.451 8.250 0.018 0.000 0.443 58 T N 2.454 117.006 114.554 -0.003 0.000 2.900 58 T HA 0.320 4.656 4.350 -0.024 0.000 0.303 58 T C -0.258 174.432 174.700 -0.017 0.000 1.142 58 T CA -1.677 60.417 62.100 -0.011 0.000 1.007 58 T CB 2.691 71.563 68.868 0.006 0.000 1.156 58 T HN 0.280 8.809 8.240 -0.001 -0.289 0.490 59 E N 2.675 122.854 120.200 -0.035 0.000 2.150 59 E HA -0.199 4.130 4.350 -0.035 0.000 0.193 59 E C 1.802 178.391 176.600 -0.017 0.000 0.985 59 E CA 2.176 58.553 56.400 -0.038 0.000 0.814 59 E CB -0.650 29.013 29.700 -0.061 0.000 0.752 59 E HN 0.654 8.985 8.360 -0.048 0.000 0.466 60 I N -1.360 119.209 120.570 -0.002 0.000 2.113 60 I HA -0.510 3.698 4.170 0.063 0.000 0.242 60 I C 1.861 178.063 176.117 0.143 0.000 1.064 60 I CA 3.511 64.859 61.300 0.079 0.000 1.320 60 I CB -0.359 37.701 38.000 0.101 0.000 1.028 60 I HN -0.225 7.971 8.210 -0.024 0.000 0.406 61 V N -1.721 118.258 119.914 0.108 0.000 2.591 61 V HA -0.489 3.687 4.120 0.094 0.000 0.249 61 V C 1.735 177.807 176.094 -0.036 0.000 1.053 61 V CA 3.724 66.058 62.300 0.058 0.000 1.068 61 V CB -0.368 31.476 31.823 0.036 0.000 0.689 61 V HN -0.567 7.671 8.190 0.079 0.000 0.462 62 R N -0.122 120.360 120.500 -0.030 0.000 2.096 62 R HA -0.436 3.866 4.340 -0.062 0.000 0.240 62 R C 2.209 178.479 176.300 -0.050 0.000 1.139 62 R CA 4.152 60.223 56.100 -0.049 0.000 0.952 62 R CB -0.436 29.839 30.300 -0.043 0.000 0.854 62 R HN -0.709 7.550 8.270 -0.019 0.000 0.436 63 R N -1.828 118.653 120.500 -0.033 0.000 2.090 63 R HA -0.254 4.065 4.340 -0.034 0.000 0.228 63 R C 2.013 178.278 176.300 -0.058 0.000 1.110 63 R CA 2.643 58.724 56.100 -0.031 0.000 0.973 63 R CB -0.357 29.937 30.300 -0.010 0.000 0.869 63 R HN -0.025 8.234 8.270 -0.018 0.000 0.440 64 R N -0.452 119.982 120.500 -0.110 0.000 2.073 64 R HA -0.202 4.014 4.340 -0.206 0.000 0.229 64 R C 2.067 178.286 176.300 -0.135 0.000 1.120 64 R CA 2.286 58.241 56.100 -0.241 0.000 0.967 64 R CB -0.715 29.147 30.300 -0.730 0.000 0.862 64 R HN -0.499 7.719 8.270 -0.086 0.000 0.436 65 A N -1.310 121.439 122.820 -0.119 0.000 1.933 65 A HA -0.270 4.025 4.320 -0.042 0.000 0.218 65 A C 1.803 179.365 177.584 -0.037 0.000 1.175 65 A CA 3.179 55.173 52.037 -0.073 0.000 0.628 65 A CB -0.951 17.987 19.000 -0.102 0.000 0.814 65 A HN 0.034 8.104 8.150 -0.134 0.000 0.444 66 E N -1.119 119.053 120.200 -0.046 0.000 2.051 66 E HA -0.387 3.945 4.350 -0.030 0.000 0.192 66 E C 2.704 179.293 176.600 -0.018 0.000 0.991 66 E CA 2.799 59.180 56.400 -0.032 0.000 0.799 66 E CB -0.093 29.586 29.700 -0.035 0.000 0.748 66 E HN -0.402 7.924 8.360 -0.056 0.000 0.449 67 K N 0.594 120.978 120.400 -0.026 0.000 2.063 67 K HA -0.226 4.086 4.320 -0.013 0.000 0.208 67 K C 1.661 178.259 176.600 -0.004 0.000 1.048 67 K CA 2.258 58.533 56.287 -0.019 0.000 0.928 67 K CB -0.167 32.313 32.500 -0.032 0.000 0.713 67 K HN -0.326 7.901 8.250 -0.039 0.000 0.442 68 L N -5.127 116.099 121.223 0.005 0.000 2.628 68 L HA 0.142 4.492 4.340 0.018 0.000 0.229 68 L C -1.220 175.688 176.870 0.063 0.000 1.137 68 L CA -0.457 54.400 54.840 0.029 0.000 0.909 68 L CB 0.107 42.191 42.059 0.042 0.000 1.137 68 L HN -0.670 7.548 8.230 -0.001 0.011 0.470 69 K N -4.893 115.542 120.400 0.058 0.000 3.071 69 K HA -0.431 3.920 4.320 0.051 0.000 0.265 69 K C -0.552 176.135 176.600 0.144 0.000 1.060 69 K CA 0.600 56.942 56.287 0.091 0.000 0.767 69 K CB -3.106 29.473 32.500 0.132 0.000 1.241 69 K HN -0.523 7.581 8.250 0.034 0.166 0.486 70 V N -2.176 117.794 119.914 0.094 0.000 2.655 70 V HA -0.346 3.872 4.120 0.163 0.000 0.300 70 V C -0.223 175.895 176.094 0.041 0.000 1.044 70 V CA 1.416 63.781 62.300 0.109 0.000 1.095 70 V CB 0.267 32.137 31.823 0.079 0.000 0.952 70 V HN -0.543 7.673 8.190 0.066 0.013 0.485 71 D N 6.692 127.121 120.400 0.047 0.000 2.117 71 D HA -0.189 4.311 4.640 -0.233 0.000 0.198 71 D C -0.228 175.761 176.300 -0.518 0.000 0.982 71 D CA 3.165 57.022 54.000 -0.238 0.000 0.828 71 D CB 0.548 41.203 40.800 -0.242 0.000 0.967 71 D HN -0.152 8.311 8.370 0.156 0.000 0.464 72 Y N -3.523 116.806 120.300 0.049 0.000 2.462 72 Y HA 0.143 4.623 4.550 -0.117 0.000 0.346 72 Y C -1.787 174.067 175.900 -0.077 0.000 0.976 72 Y CA -0.475 57.608 58.100 -0.029 0.000 1.044 72 Y CB 3.072 41.613 38.460 0.134 0.000 1.230 72 Y HN -0.553 7.803 8.280 0.127 0.000 0.455 73 L N 2.346 123.492 121.223 -0.128 0.000 2.446 73 L HA 0.354 4.676 4.340 -0.029 0.000 0.268 73 L C -1.909 174.769 176.870 -0.320 0.000 0.975 73 L CA -0.152 54.604 54.840 -0.140 0.000 0.848 73 L CB 2.118 44.095 42.059 -0.136 0.000 1.225 73 L HN 0.265 8.328 8.230 -0.278 0.000 0.410 74 F N 7.401 127.361 119.950 0.015 0.000 2.427 74 F HA 0.399 4.931 4.527 0.008 0.000 0.348 74 F C -1.387 174.402 175.800 -0.017 0.000 1.125 74 F CA -0.888 57.114 58.000 0.003 0.000 0.989 74 F CB 2.286 41.286 39.000 -0.000 0.000 1.165 74 F HN 0.688 9.130 8.300 0.237 0.000 0.442 75 Q N 1.910 121.780 119.800 0.116 0.000 2.306 75 Q HA 0.473 5.010 4.340 0.062 -0.160 0.269 75 Q C 0.648 176.688 176.000 0.068 0.000 1.053 75 Q CA -1.822 54.019 55.803 0.064 0.000 0.879 75 Q CB 2.978 31.727 28.738 0.018 0.000 1.344 75 Q HN 0.244 8.566 8.270 0.087 0.000 0.464 76 G N -0.919 107.907 108.800 0.044 0.000 2.283 76 G HA2 -0.442 3.702 3.960 0.030 0.000 0.280 76 G HA3 -0.442 3.538 3.960 0.035 0.000 0.280 76 G C -0.473 174.450 174.900 0.039 0.000 1.029 76 G CA 0.803 45.925 45.100 0.037 0.000 0.840 76 G HN 0.245 8.451 8.290 0.035 0.106 0.505 77 V N -0.720 119.219 119.914 0.041 0.000 2.470 77 V HA -0.233 3.900 4.120 0.023 0.000 0.276 77 V C 0.858 176.954 176.094 0.003 0.000 1.040 77 V CA 0.752 63.065 62.300 0.022 0.000 1.008 77 V CB 0.147 31.977 31.823 0.012 0.000 0.990 77 V HN -0.488 7.717 8.190 0.046 0.012 0.477 78 V N 7.751 127.660 119.914 -0.007 0.000 2.488 78 V HA -0.203 3.916 4.120 -0.003 0.000 0.246 78 V C -0.111 175.969 176.094 -0.023 0.000 1.046 78 V CA 1.997 64.291 62.300 -0.010 0.000 1.053 78 V CB 0.258 32.075 31.823 -0.010 0.000 0.679 78 V HN 0.416 8.600 8.190 -0.009 0.000 0.458 79 D N -0.811 119.563 120.400 -0.044 0.000 2.386 79 D HA 0.135 4.746 4.640 -0.049 0.000 0.247 79 D C -0.343 175.900 176.300 -0.096 0.000 1.336 79 D CA -0.889 53.075 54.000 -0.060 0.000 0.976 79 D CB 0.214 40.979 40.800 -0.058 0.000 1.257 79 D HN -0.461 7.879 8.370 -0.051 0.000 0.570 80 K N 5.033 125.372 120.400 -0.102 0.000 2.148 80 K HA -0.251 3.971 4.320 -0.162 0.000 0.204 80 K C 1.729 178.198 176.600 -0.219 0.000 1.050 80 K CA 3.212 59.402 56.287 -0.162 0.000 0.942 80 K CB 0.182 32.589 32.500 -0.155 0.000 0.724 80 K HN 0.540 8.743 8.250 -0.079 0.000 0.446 81 L N -0.889 120.228 121.223 -0.175 0.000 2.017 81 L HA -0.324 3.891 4.340 -0.208 0.000 0.208 81 L C 1.178 177.952 176.870 -0.160 0.000 1.073 81 L CA 3.113 57.851 54.840 -0.170 0.000 0.745 81 L CB -0.542 41.447 42.059 -0.117 0.000 0.894 81 L HN -0.435 7.793 8.230 -0.139 -0.082 0.432 82 S N -0.994 114.624 115.700 -0.136 0.000 2.370 82 S HA -0.397 4.175 4.470 -0.117 -0.172 0.226 82 S C 1.915 176.404 174.600 -0.184 0.000 1.033 82 S CA 3.286 61.407 58.200 -0.132 0.000 1.011 82 S CB -0.278 62.861 63.200 -0.102 0.000 0.852 82 S HN -0.477 8.049 8.310 -0.121 -0.289 0.457 83 A N 0.281 122.961 122.820 -0.233 0.000 1.902 83 A HA -0.280 3.811 4.320 -0.383 0.000 0.217 83 A C 1.653 178.992 177.584 -0.409 0.000 1.181 83 A CA 2.890 54.704 52.037 -0.372 0.000 0.623 83 A CB -0.835 17.915 19.000 -0.417 0.000 0.818 83 A HN -0.358 7.666 8.150 -0.210 0.000 0.443 84 A N -1.986 120.643 122.820 -0.317 0.000 1.898 84 A HA -0.318 3.830 4.320 -0.287 0.000 0.216 84 A C 2.191 179.653 177.584 -0.205 0.000 1.181 84 A CA 3.065 54.941 52.037 -0.268 0.000 0.620 84 A CB -0.807 18.041 19.000 -0.253 0.000 0.819 84 A HN -0.143 7.832 8.150 -0.292 0.000 0.442 85 E N -1.209 118.888 120.200 -0.173 0.000 2.085 85 E HA -0.450 3.835 4.350 -0.108 0.000 0.194 85 E C 2.587 179.111 176.600 -0.128 0.000 0.994 85 E CA 3.564 59.888 56.400 -0.127 0.000 0.801 85 E CB -0.161 29.477 29.700 -0.103 0.000 0.743 85 E HN -0.130 8.124 8.360 -0.177 0.000 0.453 86 E N -0.697 119.408 120.200 -0.159 0.000 2.077 86 E HA -0.315 3.975 4.350 -0.100 0.000 0.193 86 E C 2.598 179.112 176.600 -0.144 0.000 0.989 86 E CA 2.746 59.063 56.400 -0.138 0.000 0.800 86 E CB -0.058 29.551 29.700 -0.152 0.000 0.746 86 E HN -0.381 7.867 8.360 -0.185 0.000 0.452 87 L N 0.032 121.122 121.223 -0.221 0.000 2.046 87 L HA -0.273 3.965 4.340 -0.170 0.000 0.208 87 L C 1.644 178.422 176.870 -0.153 0.000 1.077 87 L CA 3.187 57.897 54.840 -0.216 0.000 0.747 87 L CB -0.226 41.638 42.059 -0.326 0.000 0.896 87 L HN -0.498 7.561 8.230 -0.284 0.000 0.432 88 C N -1.604 117.618 119.300 -0.129 0.000 2.413 88 C HA -0.509 3.909 4.460 -0.070 0.000 0.276 88 C C 1.708 176.665 174.990 -0.055 0.000 1.248 88 C CA 5.481 64.452 59.018 -0.079 0.000 1.742 88 C CB -1.028 26.673 27.740 -0.065 0.000 2.017 88 C HN 0.213 8.357 8.230 -0.144 0.000 0.481 89 N N -0.825 117.840 118.700 -0.058 0.000 2.244 89 N HA -0.205 4.517 4.740 -0.029 0.000 0.183 89 N C 2.435 177.931 175.510 -0.024 0.000 1.016 89 N CA 2.549 55.577 53.050 -0.037 0.000 0.866 89 N CB -0.502 37.962 38.487 -0.039 0.000 0.980 89 N HN -0.189 8.148 8.380 -0.072 0.000 0.430 90 E N 1.087 121.270 120.200 -0.029 0.000 2.106 90 E HA -0.178 4.175 4.350 0.005 0.000 0.192 90 E C 1.467 178.071 176.600 0.006 0.000 0.984 90 E CA 2.577 58.974 56.400 -0.005 0.000 0.806 90 E CB -0.014 29.688 29.700 0.004 0.000 0.750 90 E HN -0.533 7.800 8.360 -0.046 0.000 0.458 91 L N -2.923 118.294 121.223 -0.010 0.000 2.558 91 L HA 0.085 4.446 4.340 0.035 0.000 0.225 91 L C 0.557 177.435 176.870 0.014 0.000 1.128 91 L CA 0.145 54.992 54.840 0.013 0.000 0.868 91 L CB 0.866 42.926 42.059 0.002 0.000 1.006 91 L HN -0.557 7.545 8.230 -0.032 0.109 0.454 92 G N -0.422 108.380 108.800 0.003 0.000 2.246 92 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.273 92 G HA3 -0.367 3.598 3.960 0.009 0.000 0.273 92 G C -0.573 174.330 174.900 0.005 0.000 1.055 92 G CA 0.598 45.700 45.100 0.004 0.000 0.851 92 G HN -0.489 7.633 8.290 -0.005 0.166 0.500 93 I N -7.662 112.907 120.570 -0.001 0.000 3.206 93 I HA 0.593 4.824 4.170 0.007 -0.057 0.313 93 I C -2.580 173.534 176.117 -0.005 0.000 1.103 93 I CA -1.948 59.354 61.300 0.003 0.000 0.985 93 I CB 3.320 41.327 38.000 0.012 0.000 1.240 93 I HN -0.636 7.569 8.210 -0.008 0.000 0.464 94 N N -1.014 117.686 118.700 0.000 0.000 2.471 94 N HA 0.236 4.968 4.740 -0.013 0.000 0.288 94 N C 0.971 176.481 175.510 -0.000 0.000 1.220 94 N CA -1.615 51.432 53.050 -0.005 0.000 0.893 94 N CB 2.262 40.748 38.487 -0.002 0.000 1.256 94 N HN 0.017 8.710 8.380 0.006 -0.310 0.534 95 L N -0.326 120.893 121.223 -0.007 0.000 2.191 95 L HA -0.291 4.047 4.340 -0.002 0.000 0.212 95 L C 2.142 179.024 176.870 0.021 0.000 1.103 95 L CA 3.123 57.962 54.840 -0.001 0.000 0.769 95 L CB -0.337 41.714 42.059 -0.015 0.000 0.908 95 L HN 0.515 8.737 8.230 -0.013 0.000 0.438 96 E N -0.683 119.528 120.200 0.019 0.000 2.338 96 E HA -0.270 4.167 4.350 0.033 -0.068 0.197 96 E C 1.213 177.833 176.600 0.033 0.000 1.007 96 E CA 2.265 58.681 56.400 0.027 0.000 0.849 96 E CB -0.582 29.129 29.700 0.019 0.000 0.774 96 E HN 0.575 8.923 8.360 0.012 0.020 0.506 97 Q N -1.890 117.929 119.800 0.032 0.000 2.280 97 Q HA 0.116 4.626 4.340 0.035 -0.149 0.202 97 Q C -0.649 175.385 176.000 0.056 0.000 0.903 97 Q CA -0.534 55.291 55.803 0.037 0.000 0.948 97 Q CB 0.487 29.242 28.738 0.030 0.000 1.058 97 Q HN -0.480 7.659 8.270 0.026 0.147 0.493 98 V N 0.053 120.009 119.914 0.070 0.000 2.483 98 V HA 0.555 4.941 4.120 0.116 -0.197 0.295 98 V C -1.941 174.248 176.094 0.158 0.000 1.035 98 V CA -2.034 60.332 62.300 0.111 0.000 0.896 98 V CB 2.819 34.699 31.823 0.095 0.000 0.986 98 V HN -0.475 7.585 8.190 0.064 0.168 0.447 99 A N 6.397 129.346 122.820 0.213 0.000 2.288 99 A HA 0.754 5.485 4.320 0.327 -0.214 0.320 99 A C -2.434 175.478 177.584 0.547 0.000 1.217 99 A CA -2.462 49.774 52.037 0.333 0.000 0.840 99 A CB 2.629 21.713 19.000 0.140 0.000 1.179 99 A HN 0.333 8.604 8.150 0.202 0.000 0.504 100 Y N 5.959 126.493 120.300 0.391 0.000 2.425 100 Y HA 0.837 5.782 4.550 0.257 -0.241 0.344 100 Y C -2.445 173.424 175.900 -0.051 0.000 0.969 100 Y CA -2.435 55.792 58.100 0.211 0.000 1.052 100 Y CB 4.221 42.744 38.460 0.105 0.000 1.215 100 Y HN 0.253 8.865 8.280 0.553 0.000 0.451 101 I N 6.857 126.856 120.570 -0.952 0.000 2.436 101 I HA 0.923 4.777 4.170 -0.929 -0.241 0.289 101 I C -2.495 172.990 176.117 -1.054 0.000 1.010 101 I CA -2.567 58.104 61.300 -1.049 0.000 1.098 101 I CB 3.352 40.679 38.000 -1.123 0.000 1.266 101 I HN -0.263 7.471 8.210 -0.792 0.000 0.434 102 G N 5.654 114.052 108.800 -0.670 0.000 2.682 102 G HA2 0.551 4.336 3.960 -0.292 0.000 0.290 102 G HA3 0.551 4.363 3.960 -0.247 0.000 0.290 102 G C -2.791 172.026 174.900 -0.138 0.000 1.425 102 G CA 0.170 45.067 45.100 -0.338 0.000 0.807 102 G HN -0.144 7.836 8.290 -0.516 0.000 0.482 103 D N -4.103 116.272 120.400 -0.043 0.000 2.525 103 D HA 0.203 4.825 4.640 -0.029 0.000 0.231 103 D C -1.889 174.421 176.300 0.018 0.000 1.216 103 D CA -0.417 53.573 54.000 -0.015 0.000 0.813 103 D CB 2.131 42.927 40.800 -0.006 0.000 1.108 103 D HN -0.377 8.180 8.370 -0.015 -0.196 0.524 104 D N -1.503 118.919 120.400 0.037 0.000 2.752 104 D HA 0.195 4.865 4.640 0.050 0.000 0.313 104 D C 1.206 177.541 176.300 0.059 0.000 1.225 104 D CA -1.572 52.458 54.000 0.049 0.000 0.976 104 D CB 3.607 44.433 40.800 0.043 0.000 1.443 104 D HN -0.474 8.221 8.370 0.046 -0.297 0.515 105 L N 0.713 121.971 121.223 0.059 0.000 2.021 105 L HA -0.373 4.001 4.340 0.057 0.000 0.215 105 L C 1.456 178.352 176.870 0.042 0.000 1.074 105 L CA 3.492 58.364 54.840 0.053 0.000 0.760 105 L CB -0.660 41.428 42.059 0.048 0.000 0.889 105 L HN 0.223 8.488 8.230 0.059 0.000 0.433 106 N N -4.204 114.521 118.700 0.043 0.000 2.521 106 N HA -0.186 4.567 4.740 0.022 0.000 0.188 106 N C 0.585 176.125 175.510 0.050 0.000 1.146 106 N CA 1.701 54.772 53.050 0.035 0.000 0.893 106 N CB -1.791 36.714 38.487 0.029 0.000 0.975 106 N HN 0.117 8.524 8.380 0.045 0.000 0.451 107 D N -0.670 119.782 120.400 0.086 0.000 2.366 107 D HA 0.103 4.847 4.640 0.174 0.000 0.205 107 D C 0.633 177.006 176.300 0.121 0.000 1.022 107 D CA 1.989 56.086 54.000 0.161 0.000 0.868 107 D CB 0.735 41.666 40.800 0.219 0.000 0.953 107 D HN -0.166 8.078 8.370 0.080 0.174 0.514 108 A N 1.004 123.864 122.820 0.066 0.000 1.877 108 A HA -0.414 3.942 4.320 0.059 0.000 0.216 108 A C 1.369 178.968 177.584 0.026 0.000 1.186 108 A CA 3.535 55.600 52.037 0.046 0.000 0.620 108 A CB -0.602 18.413 19.000 0.024 0.000 0.822 108 A HN -0.474 7.709 8.150 0.054 0.000 0.443 109 K N -2.421 117.980 120.400 0.002 0.000 2.057 109 K HA -0.333 3.979 4.320 -0.014 0.000 0.207 109 K C 1.688 178.270 176.600 -0.030 0.000 1.049 109 K CA 2.775 59.051 56.287 -0.018 0.000 0.931 109 K CB -0.450 32.031 32.500 -0.033 0.000 0.714 109 K HN 0.100 8.350 8.250 -0.000 0.000 0.440 110 L N -1.320 119.868 121.223 -0.058 0.000 2.056 110 L HA -0.187 4.082 4.340 -0.118 0.000 0.207 110 L C 1.816 178.685 176.870 -0.002 0.000 1.078 110 L CA 2.164 56.934 54.840 -0.117 0.000 0.749 110 L CB -0.261 41.584 42.059 -0.356 0.000 0.901 110 L HN -0.740 7.454 8.230 -0.060 0.000 0.433 111 L N -1.915 119.374 121.223 0.110 0.000 2.081 111 L HA -0.436 4.055 4.340 0.251 0.000 0.212 111 L C 2.383 179.307 176.870 0.091 0.000 1.080 111 L CA 3.052 57.993 54.840 0.168 0.000 0.754 111 L CB -0.645 41.504 42.059 0.150 0.000 0.893 111 L HN -0.145 8.157 8.230 0.120 0.000 0.433 112 K N -4.173 116.256 120.400 0.048 0.000 2.439 112 K HA -0.159 4.183 4.320 0.036 0.000 0.197 112 K C 1.221 177.836 176.600 0.024 0.000 1.041 112 K CA 2.069 58.374 56.287 0.030 0.000 0.970 112 K CB 0.029 32.536 32.500 0.011 0.000 0.773 112 K HN -0.590 7.669 8.250 0.038 0.013 0.479 113 R N -3.343 117.169 120.500 0.020 0.000 2.335 113 R HA 0.125 4.470 4.340 0.008 0.000 0.210 113 R C 0.169 176.483 176.300 0.023 0.000 0.892 113 R CA -0.375 55.730 56.100 0.008 0.000 1.048 113 R CB 1.307 31.596 30.300 -0.018 0.000 1.067 113 R HN -0.419 7.696 8.270 0.020 0.168 0.524 114 V N -5.320 114.625 119.914 0.052 0.000 3.036 114 V HA 0.357 4.679 4.120 0.055 -0.169 0.308 114 V C 0.672 176.816 176.094 0.083 0.000 1.070 114 V CA -1.488 60.859 62.300 0.077 0.000 1.056 114 V CB 0.931 32.839 31.823 0.142 0.000 1.084 114 V HN -0.854 7.376 8.190 0.066 0.000 0.471 115 G N 0.891 109.740 108.800 0.083 0.000 2.408 115 G HA2 -0.136 4.021 3.960 0.056 0.000 0.217 115 G HA3 -0.136 4.062 3.960 0.061 -0.201 0.217 115 G C -0.730 174.222 174.900 0.087 0.000 1.150 115 G CA 1.572 46.714 45.100 0.070 0.000 0.776 115 G HN -0.113 8.227 8.290 0.083 0.000 0.542 116 I N -0.375 120.273 120.570 0.131 0.000 2.468 116 I HA 0.433 4.685 4.170 0.137 0.000 0.285 116 I C -2.805 173.482 176.117 0.284 0.000 1.039 116 I CA -1.215 60.184 61.300 0.166 0.000 1.074 116 I CB 3.029 41.093 38.000 0.106 0.000 1.228 116 I HN -0.704 7.598 8.210 0.152 0.000 0.436 117 A N 6.696 129.660 122.820 0.239 0.000 2.292 117 A HA 0.974 5.607 4.320 0.231 -0.174 0.319 117 A C -0.991 176.706 177.584 0.187 0.000 1.206 117 A CA -2.264 49.897 52.037 0.207 0.000 0.835 117 A CB 2.759 21.839 19.000 0.134 0.000 1.164 117 A HN 0.270 8.533 8.150 0.188 0.000 0.505 118 G N 1.005 109.782 108.800 -0.039 0.000 2.495 118 G HA2 0.853 4.819 3.960 0.010 0.000 0.318 118 G HA3 0.853 4.490 3.960 -0.538 0.000 0.318 118 G C -2.736 171.985 174.900 -0.299 0.000 1.257 118 G CA -1.286 43.685 45.100 -0.215 0.000 0.962 118 G HN 0.436 8.604 8.290 -0.204 0.000 0.483 119 V N 2.705 122.520 119.914 -0.166 0.000 2.623 119 V HA 0.570 4.770 4.120 -0.171 -0.182 0.304 119 V C -2.211 173.819 176.094 -0.107 0.000 1.054 119 V CA -3.508 58.713 62.300 -0.130 0.000 0.882 119 V CB 3.838 35.627 31.823 -0.058 0.000 1.002 119 V HN -0.518 7.609 8.190 -0.106 0.000 0.424 120 P HA 0.037 4.400 4.420 -0.096 0.000 0.270 120 P C -0.214 177.058 177.300 -0.046 0.000 1.223 120 P CA -0.360 62.697 63.100 -0.072 0.000 0.785 120 P CB 0.554 32.233 31.700 -0.035 0.000 0.923 121 A N 0.958 123.747 122.820 -0.053 0.000 2.067 121 A HA -0.219 4.115 4.320 0.024 0.000 0.219 121 A C 1.124 178.723 177.584 0.025 0.000 1.158 121 A CA 2.658 54.694 52.037 -0.002 0.000 0.661 121 A CB -0.086 18.912 19.000 -0.004 0.000 0.801 121 A HN -0.053 8.051 8.150 -0.076 0.000 0.452 122 S N -3.654 112.052 115.700 0.011 0.000 2.562 122 S HA -0.130 4.351 4.470 0.019 0.000 0.221 122 S C 0.449 175.059 174.600 0.016 0.000 0.975 122 S CA 0.161 58.371 58.200 0.015 0.000 0.918 122 S CB 0.100 63.307 63.200 0.011 0.000 0.772 122 S HN -0.231 8.041 8.310 0.000 0.038 0.531 123 A N 4.784 127.613 122.820 0.016 0.000 2.313 123 A HA 0.293 4.621 4.320 0.014 0.000 0.261 123 A C -2.430 175.170 177.584 0.027 0.000 1.090 123 A CA -1.548 50.499 52.037 0.016 0.000 0.807 123 A CB -0.614 18.389 19.000 0.006 0.000 1.055 123 A HN -0.644 7.461 8.150 0.012 0.052 0.492 124 P HA 0.036 4.464 4.420 0.012 0.000 0.269 124 P C -0.107 177.210 177.300 0.029 0.000 1.209 124 P CA -0.338 62.772 63.100 0.017 0.000 0.776 124 P CB 0.610 32.322 31.700 0.020 0.000 0.876 125 F N 3.786 123.638 119.950 -0.164 0.000 2.091 125 F HA -0.408 4.080 4.527 -0.066 0.000 0.299 125 F C 0.473 176.243 175.800 -0.051 0.000 1.103 125 F CA 4.498 62.414 58.000 -0.141 0.000 1.228 125 F CB -0.209 38.647 39.000 -0.240 0.000 0.984 125 F HN 0.267 8.635 8.300 0.114 0.000 0.477 126 Y N -5.476 114.663 120.300 -0.268 0.000 2.333 126 Y HA -0.297 3.849 4.550 -0.675 0.000 0.290 126 Y C 1.093 176.842 175.900 -0.251 0.000 1.144 126 Y CA 1.802 59.676 58.100 -0.377 0.000 1.228 126 Y CB -0.983 37.416 38.460 -0.102 0.000 0.985 126 Y HN -0.135 7.919 8.280 -0.376 0.000 0.542 127 I N -4.014 116.556 120.570 0.001 0.000 2.494 127 I HA -0.297 3.878 4.170 0.009 0.000 0.250 127 I C 1.884 177.979 176.117 -0.037 0.000 1.112 127 I CA 0.572 61.871 61.300 -0.001 0.000 1.438 127 I CB -0.604 37.413 38.000 0.027 0.000 1.111 127 I HN -0.649 7.546 8.210 0.010 0.021 0.431 128 R N 0.346 120.818 120.500 -0.046 0.000 2.105 128 R HA -0.395 3.946 4.340 0.003 0.000 0.239 128 R C 2.692 178.974 176.300 -0.030 0.000 1.135 128 R CA 4.036 60.128 56.100 -0.013 0.000 0.967 128 R CB -0.269 30.058 30.300 0.045 0.000 0.861 128 R HN 0.016 8.259 8.270 -0.046 0.000 0.442 129 R N -2.987 117.431 120.500 -0.137 0.000 2.285 129 R HA -0.191 4.122 4.340 -0.045 0.000 0.213 129 R C 1.101 177.372 176.300 -0.049 0.000 1.068 129 R CA 2.140 58.172 56.100 -0.115 0.000 1.004 129 R CB -0.820 29.325 30.300 -0.259 0.000 0.873 129 R HN -0.598 7.515 8.270 -0.248 0.008 0.467 130 L N -2.970 118.232 121.223 -0.035 0.000 2.418 130 L HA -0.025 4.315 4.340 0.001 0.000 0.218 130 L C 0.047 176.935 176.870 0.030 0.000 1.125 130 L CA 0.464 55.305 54.840 0.001 0.000 0.835 130 L CB 0.164 42.228 42.059 0.009 0.000 0.953 130 L HN -0.490 7.523 8.230 -0.046 0.190 0.454 131 S N -2.412 113.308 115.700 0.033 0.000 2.566 131 S HA -0.202 4.418 4.470 0.058 -0.115 0.280 131 S C 0.693 175.341 174.600 0.080 0.000 1.343 131 S CA 0.284 58.519 58.200 0.059 0.000 1.036 131 S CB 1.215 64.450 63.200 0.059 0.000 0.866 131 S HN -0.597 7.480 8.310 0.023 0.247 0.526 132 T N -3.298 111.318 114.554 0.104 0.000 3.010 132 T HA 0.260 4.661 4.350 0.084 0.000 0.257 132 T C 0.379 175.146 174.700 0.112 0.000 1.020 132 T CA -0.268 61.891 62.100 0.098 0.000 0.938 132 T CB 1.017 69.940 68.868 0.090 0.000 1.049 132 T HN 0.239 8.447 8.240 0.120 0.104 0.522 133 I N -3.696 116.958 120.570 0.140 0.000 2.785 133 I HA 0.432 4.688 4.170 0.144 0.000 0.302 133 I C -2.420 173.808 176.117 0.185 0.000 1.069 133 I CA -2.217 59.173 61.300 0.150 0.000 1.045 133 I CB 3.247 41.324 38.000 0.128 0.000 1.236 133 I HN -0.684 7.616 8.210 0.151 0.000 0.429 134 F N 4.307 124.289 119.950 0.054 0.000 2.456 134 F HA 0.146 4.700 4.527 0.047 0.000 0.358 134 F C -2.171 173.662 175.800 0.056 0.000 1.095 134 F CA -0.304 57.724 58.000 0.047 0.000 1.216 134 F CB 0.636 39.656 39.000 0.033 0.000 1.125 134 F HN 0.046 8.537 8.300 0.317 0.000 0.549 135 L N 6.839 127.582 121.223 -0.801 0.000 2.333 135 L HA 0.252 4.400 4.340 -0.551 -0.138 0.280 135 L C -1.186 175.003 176.870 -1.135 0.000 1.004 135 L CA -1.210 53.203 54.840 -0.712 0.000 0.820 135 L CB 1.710 43.600 42.059 -0.282 0.000 1.247 135 L HN 0.274 8.114 8.230 -0.649 0.000 0.416 136 E N 3.670 123.364 120.200 -0.842 0.000 2.158 136 E HA -0.195 3.851 4.350 -0.506 0.000 0.191 136 E C 0.377 176.870 176.600 -0.179 0.000 0.982 136 E CA 1.369 57.508 56.400 -0.435 0.000 0.823 136 E CB 0.784 30.422 29.700 -0.103 0.000 0.766 136 E HN 0.169 8.531 8.360 -0.612 -0.368 0.468 137 K N -0.536 119.771 120.400 -0.155 0.000 2.154 137 K HA 0.088 4.489 4.320 -0.041 -0.106 0.264 137 K C -0.199 176.370 176.600 -0.052 0.000 1.008 137 K CA -0.053 56.194 56.287 -0.067 0.000 0.937 137 K CB 1.190 33.666 32.500 -0.041 0.000 1.002 137 K HN -0.516 7.953 8.250 -0.182 -0.329 0.469 138 R N -0.280 120.211 120.500 -0.015 0.000 2.543 138 R HA 0.058 4.394 4.340 -0.006 0.000 0.268 138 R C 0.932 177.243 176.300 0.019 0.000 1.067 138 R CA -0.772 55.329 56.100 0.001 0.000 1.142 138 R CB 1.471 31.778 30.300 0.011 0.000 1.110 138 R HN 0.081 8.672 8.270 -0.007 -0.325 0.549 139 G N -2.084 106.734 108.800 0.029 0.000 2.321 139 G HA2 -0.342 3.810 3.960 0.076 0.000 0.237 139 G HA3 -0.342 3.854 3.960 0.059 -0.200 0.237 139 G C 0.170 175.110 174.900 0.067 0.000 1.282 139 G CA 0.888 46.023 45.100 0.059 0.000 0.886 139 G HN -0.174 8.129 8.290 0.022 0.000 0.528 140 G N 5.893 114.751 108.800 0.097 0.000 2.205 140 G HA2 -0.410 3.770 3.960 0.125 0.000 0.261 140 G HA3 -0.410 3.602 3.960 0.087 0.000 0.261 140 G C 0.115 175.056 174.900 0.068 0.000 0.980 140 G CA 0.785 45.942 45.100 0.096 0.000 0.632 140 G HN 0.088 8.451 8.290 0.122 0.000 0.533 141 E N -0.278 119.952 120.200 0.050 0.000 2.444 141 E HA 0.118 4.489 4.350 0.035 0.000 0.191 141 E C -0.653 175.963 176.600 0.026 0.000 1.041 141 E CA -0.904 55.516 56.400 0.033 0.000 0.883 141 E CB 0.739 30.452 29.700 0.021 0.000 1.024 141 E HN -0.427 7.898 8.360 0.049 0.064 0.470 142 G N -2.284 106.534 108.800 0.030 0.000 2.140 142 G HA2 -0.351 3.794 3.960 0.012 0.000 0.211 142 G HA3 -0.351 3.618 3.960 0.015 0.000 0.211 142 G C -0.310 174.604 174.900 0.024 0.000 1.013 142 G CA 0.202 45.314 45.100 0.019 0.000 0.705 142 G HN -0.116 8.136 8.290 0.040 0.063 0.508 143 V N 0.540 120.479 119.914 0.041 0.000 2.667 143 V HA -0.255 3.872 4.120 0.012 0.000 0.252 143 V C -0.085 176.068 176.094 0.097 0.000 1.065 143 V CA 1.698 64.023 62.300 0.041 0.000 1.083 143 V CB -0.050 31.786 31.823 0.021 0.000 0.692 143 V HN -0.102 8.118 8.190 0.050 0.000 0.468 144 F N 1.131 121.067 119.950 -0.023 0.000 2.146 144 F HA -0.367 4.234 4.527 0.124 0.000 0.298 144 F C 0.797 176.639 175.800 0.072 0.000 1.096 144 F CA 3.260 61.273 58.000 0.022 0.000 1.275 144 F CB -0.073 38.812 39.000 -0.191 0.000 1.008 144 F HN -0.792 7.728 8.300 0.189 -0.107 0.480 145 R N -0.193 120.248 120.500 -0.098 0.000 2.083 145 R HA -0.553 3.681 4.340 -0.177 0.000 0.237 145 R C 1.729 177.977 176.300 -0.087 0.000 1.137 145 R CA 3.987 60.024 56.100 -0.105 0.000 0.951 145 R CB -0.333 29.976 30.300 0.015 0.000 0.851 145 R HN -0.210 8.349 8.270 0.022 -0.276 0.434 146 E N -1.167 119.011 120.200 -0.037 0.000 2.058 146 E HA -0.340 3.981 4.350 -0.048 0.000 0.194 146 E C 2.064 178.648 176.600 -0.026 0.000 0.997 146 E CA 2.967 59.346 56.400 -0.034 0.000 0.801 146 E CB -0.256 29.428 29.700 -0.027 0.000 0.746 146 E HN -0.528 7.822 8.360 -0.016 0.000 0.450 147 F N 0.255 120.101 119.950 -0.173 0.000 2.095 147 F HA -0.358 4.094 4.527 -0.125 0.000 0.298 147 F C 1.584 177.266 175.800 -0.197 0.000 1.104 147 F CA 3.081 60.982 58.000 -0.164 0.000 1.232 147 F CB 0.150 39.070 39.000 -0.134 0.000 0.987 147 F HN -0.351 8.028 8.300 0.132 0.000 0.475 148 V N -1.130 118.583 119.914 -0.334 0.000 2.295 148 V HA -0.689 3.148 4.120 -0.471 0.000 0.246 148 V C 1.914 177.831 176.094 -0.295 0.000 1.049 148 V CA 4.845 66.912 62.300 -0.387 0.000 1.024 148 V CB -0.292 31.313 31.823 -0.363 0.000 0.648 148 V HN -0.168 7.830 8.190 -0.320 0.000 0.447 149 E N -0.657 119.399 120.200 -0.239 0.000 2.110 149 E HA -0.392 3.729 4.350 -0.382 0.000 0.193 149 E C 2.559 179.003 176.600 -0.261 0.000 0.988 149 E CA 3.518 59.744 56.400 -0.290 0.000 0.804 149 E CB -0.389 29.161 29.700 -0.249 0.000 0.745 149 E HN -0.213 8.030 8.360 -0.195 0.000 0.458 150 K N -0.568 119.698 120.400 -0.223 0.000 2.025 150 K HA -0.270 3.955 4.320 -0.157 0.000 0.207 150 K C 2.985 179.447 176.600 -0.229 0.000 1.049 150 K CA 3.258 59.433 56.287 -0.188 0.000 0.933 150 K CB 0.061 32.485 32.500 -0.127 0.000 0.714 150 K HN -0.547 7.576 8.250 -0.211 0.000 0.438 151 V N 1.058 120.759 119.914 -0.354 0.000 2.392 151 V HA -0.398 3.547 4.120 -0.292 0.000 0.249 151 V C 1.425 177.387 176.094 -0.221 0.000 1.059 151 V CA 3.637 65.729 62.300 -0.348 0.000 1.051 151 V CB 0.162 31.637 31.823 -0.580 0.000 0.658 151 V HN -0.067 7.849 8.190 -0.457 0.000 0.455 152 L N -6.114 114.979 121.223 -0.217 0.000 2.592 152 L HA 0.165 4.431 4.340 -0.124 0.000 0.227 152 L C -0.184 176.587 176.870 -0.164 0.000 1.127 152 L CA -0.472 54.272 54.840 -0.159 0.000 0.884 152 L CB 0.305 42.283 42.059 -0.135 0.000 1.065 152 L HN -0.521 7.545 8.230 -0.251 0.013 0.457 153 G N -0.528 108.164 108.800 -0.179 0.000 2.273 153 G HA2 -0.357 3.513 3.960 -0.149 0.000 0.280 153 G HA3 -0.357 3.527 3.960 -0.126 0.000 0.280 153 G C 0.512 175.287 174.900 -0.207 0.000 1.047 153 G CA 0.386 45.391 45.100 -0.160 0.000 0.869 153 G HN -0.690 7.321 8.290 -0.188 0.166 0.502 154 I N 1.031 121.410 120.570 -0.320 0.000 2.683 154 I HA -0.195 3.915 4.170 -0.447 -0.208 0.286 154 I C -0.380 175.546 176.117 -0.318 0.000 1.175 154 I CA -0.501 60.516 61.300 -0.471 0.000 1.429 154 I CB -1.206 36.251 38.000 -0.907 0.000 1.371 154 I HN -0.356 7.650 8.210 -0.339 0.000 0.569 155 N N 6.455 125.011 118.700 -0.239 0.000 2.761 155 N HA 0.090 4.752 4.740 -0.130 0.000 0.283 155 N C -0.203 175.282 175.510 -0.042 0.000 1.377 155 N CA -1.185 51.791 53.050 -0.123 0.000 0.791 155 N CB 1.378 39.819 38.487 -0.077 0.000 1.540 155 N HN -0.227 8.260 8.380 -0.244 -0.253 0.539 156 L N -0.606 120.619 121.223 0.002 0.000 2.079 156 L HA -0.207 4.200 4.340 0.112 0.000 0.210 156 L C 1.129 178.096 176.870 0.162 0.000 1.081 156 L CA 3.128 58.021 54.840 0.088 0.000 0.752 156 L CB -0.397 41.693 42.059 0.051 0.000 0.896 156 L HN 0.288 8.508 8.230 -0.017 0.000 0.433 157 E N -1.695 118.558 120.200 0.088 0.000 2.110 157 E HA -0.378 4.031 4.350 0.099 0.000 0.193 157 E C 2.696 179.365 176.600 0.114 0.000 0.988 157 E CA 2.811 59.264 56.400 0.088 0.000 0.804 157 E CB -1.235 28.493 29.700 0.046 0.000 0.745 157 E HN -0.241 8.232 8.360 0.050 -0.084 0.458 158 D N -0.043 120.417 120.400 0.099 0.000 2.117 158 D HA -0.281 4.455 4.640 0.159 0.000 0.197 158 D C 2.251 178.763 176.300 0.353 0.000 0.987 158 D CA 3.346 57.439 54.000 0.155 0.000 0.829 158 D CB -0.246 40.532 40.800 -0.035 0.000 0.961 158 D HN -0.387 8.282 8.370 0.049 -0.270 0.460 159 F N 1.098 121.174 119.950 0.210 0.000 2.102 159 F HA -0.410 4.435 4.527 0.529 0.000 0.298 159 F C 1.365 177.285 175.800 0.199 0.000 1.105 159 F CA 3.280 61.464 58.000 0.306 0.000 1.239 159 F CB 0.398 39.511 39.000 0.190 0.000 0.991 159 F HN -0.694 7.839 8.300 0.388 0.000 0.474 160 I N -2.378 118.242 120.570 0.084 0.000 2.264 160 I HA -0.627 3.416 4.170 -0.212 0.000 0.248 160 I C 2.319 178.390 176.117 -0.077 0.000 1.111 160 I CA 3.636 64.900 61.300 -0.059 0.000 1.382 160 I CB -0.356 37.691 38.000 0.077 0.000 1.060 160 I HN -0.160 8.210 8.210 0.267 0.000 0.418 161 A N -1.865 120.966 122.820 0.019 0.000 1.972 161 A HA -0.164 4.164 4.320 0.014 0.000 0.219 161 A C 1.678 179.271 177.584 0.014 0.000 1.169 161 A CA 2.922 54.978 52.037 0.032 0.000 0.635 161 A CB -0.661 18.388 19.000 0.081 0.000 0.810 161 A HN -0.309 7.878 8.150 0.074 0.008 0.446 162 V N -6.049 113.876 119.914 0.018 0.000 3.406 162 V HA -0.066 4.082 4.120 0.047 0.000 0.263 162 V C 0.422 176.440 176.094 -0.127 0.000 1.172 162 V CA 2.069 64.375 62.300 0.011 0.000 1.140 162 V CB 0.350 32.255 31.823 0.137 0.000 0.784 162 V HN -0.646 7.568 8.190 0.039 0.000 0.467 163 I N -5.079 115.338 120.570 -0.255 0.000 3.904 163 I HA 0.286 4.323 4.170 -0.221 0.000 0.333 163 I C 0.129 176.152 176.117 -0.156 0.000 1.361 163 I CA -0.795 60.343 61.300 -0.269 0.000 1.116 163 I CB -0.026 37.697 38.000 -0.462 0.000 1.028 163 I HN -0.587 7.443 8.210 -0.300 0.000 0.398 164 Q N 0.000 119.737 119.800 -0.104 0.000 2.315 164 Q HA 0.000 4.304 4.340 -0.060 0.000 0.214 164 Q CA 0.000 55.766 55.803 -0.061 0.000 1.022 164 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 164 Q HN 0.000 8.154 8.270 -0.097 0.058 0.481