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 1bsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMTYHLDVVS AEQQMFSGLV EKIQVTGSEG ELGIYPGHAP LLTAIKPGMI DATA SEQUENCE RIVKQHGHEE FIYLSGGILE VQPGNVTVLA DTAIRGQDLD EARAMEAKRK DATA SEQUENCE AEEHISSSHG DVDYAQASAE LAKAIAQLRV IELTKKAM 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 A HA 0.000 4.342 4.320 0.037 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 M N 0.190 119.831 119.600 0.067 0.000 3.859 2 M HA 0.216 4.749 4.480 0.088 0.000 0.494 2 M C -2.686 173.701 176.300 0.145 0.000 1.804 2 M CA 0.024 55.377 55.300 0.089 0.000 0.670 2 M CB 1.606 34.243 32.600 0.061 0.000 1.466 2 M HN 0.130 8.458 8.290 0.063 0.000 0.548 3 T N -0.192 114.473 114.554 0.184 0.000 2.853 3 T HA 0.280 4.958 4.350 0.350 -0.118 0.311 3 T C -1.821 173.107 174.700 0.380 0.000 1.307 3 T CA -0.705 61.551 62.100 0.261 0.000 1.019 3 T CB 1.869 70.799 68.868 0.103 0.000 1.264 3 T HN -0.592 7.739 8.240 0.152 0.000 0.497 4 Y N -0.777 119.564 120.300 0.069 0.000 2.764 4 Y HA 0.286 4.883 4.550 0.079 0.000 0.331 4 Y C -3.299 172.691 175.900 0.150 0.000 1.280 4 Y CA -1.898 56.251 58.100 0.082 0.000 1.065 4 Y CB 0.760 39.246 38.460 0.044 0.000 1.319 4 Y HN 0.205 8.446 8.280 0.119 0.111 0.453 5 H N 2.553 121.608 119.070 -0.025 0.000 2.552 5 H HA 0.509 5.206 4.556 -0.131 -0.219 0.311 5 H C -1.149 174.129 175.328 -0.083 0.000 1.071 5 H CA -2.254 53.742 56.048 -0.087 0.000 1.307 5 H CB 2.140 31.908 29.762 0.010 0.000 1.416 5 H HN 0.079 8.533 8.280 0.290 0.000 0.464 6 L N 2.628 123.706 121.223 -0.240 0.000 2.322 6 L HA 0.722 5.036 4.340 -0.314 -0.162 0.269 6 L C -1.873 174.939 176.870 -0.096 0.000 1.012 6 L CA -1.837 52.846 54.840 -0.262 0.000 0.815 6 L CB 3.415 45.331 42.059 -0.238 0.000 1.295 6 L HN 0.134 8.465 8.230 0.168 0.000 0.438 7 D N 1.026 121.388 120.400 -0.064 0.000 2.337 7 D HA 0.515 5.522 4.640 0.229 -0.230 0.238 7 D C -1.738 174.607 176.300 0.076 0.000 1.331 7 D CA 0.247 54.301 54.000 0.090 0.000 0.967 7 D CB 2.848 43.683 40.800 0.059 0.000 1.382 7 D HN -0.289 8.025 8.370 -0.094 0.000 0.549 8 V N 6.130 126.116 119.914 0.120 0.000 2.427 8 V HA 0.459 4.739 4.120 0.043 -0.135 0.286 8 V C -2.430 173.711 176.094 0.078 0.000 1.034 8 V CA -2.224 60.121 62.300 0.074 0.000 0.893 8 V CB 2.516 34.378 31.823 0.064 0.000 0.982 8 V HN 0.185 8.500 8.190 0.209 0.000 0.452 9 V N 4.033 123.977 119.914 0.051 0.000 3.226 9 V HA 0.470 4.623 4.120 0.054 0.000 0.304 9 V C -2.365 173.748 176.094 0.033 0.000 1.336 9 V CA -1.774 60.554 62.300 0.047 0.000 1.066 9 V CB 3.213 35.063 31.823 0.044 0.000 1.087 9 V HN -0.264 7.948 8.190 0.038 0.000 0.451 10 S N 3.531 119.249 115.700 0.031 0.000 2.317 10 S HA 0.119 4.803 4.470 0.018 -0.204 0.144 10 S C -1.275 173.338 174.600 0.023 0.000 1.660 10 S CA -0.538 57.676 58.200 0.024 0.000 1.273 10 S CB 0.097 63.313 63.200 0.027 0.000 1.330 10 S HN 0.067 8.398 8.310 0.035 0.000 0.395 11 A N 2.160 124.992 122.820 0.020 0.000 1.554 11 A HA -0.122 4.207 4.320 0.016 0.000 0.210 11 A C -0.777 176.818 177.584 0.019 0.000 1.250 11 A CA 0.635 52.683 52.037 0.017 0.000 0.617 11 A CB -0.141 18.868 19.000 0.016 0.000 1.224 11 A HN -0.126 8.036 8.150 0.019 0.000 0.190 12 E N -1.445 118.766 120.200 0.018 0.000 2.246 12 E HA -0.244 4.115 4.350 0.015 0.000 0.211 12 E C -0.713 175.898 176.600 0.019 0.000 1.278 12 E CA 1.778 58.188 56.400 0.016 0.000 0.694 12 E CB -1.432 28.276 29.700 0.014 0.000 1.166 12 E HN 0.413 8.783 8.360 0.017 0.000 0.370 13 Q N -1.214 118.600 119.800 0.023 0.000 2.418 13 Q HA 0.251 4.605 4.340 0.024 0.000 0.282 13 Q C -1.759 174.258 176.000 0.029 0.000 1.044 13 Q CA -0.486 55.334 55.803 0.027 0.000 0.813 13 Q CB 2.388 31.146 28.738 0.035 0.000 1.428 13 Q HN -0.381 7.903 8.270 0.024 0.000 0.402 14 Q N 2.014 121.830 119.800 0.027 0.000 3.244 14 Q HA 0.259 4.619 4.340 0.033 0.000 0.249 14 Q C -1.004 175.013 176.000 0.028 0.000 0.951 14 Q CA -0.406 55.411 55.803 0.023 0.000 0.740 14 Q CB 0.869 29.608 28.738 0.001 0.000 1.334 14 Q HN 0.490 8.775 8.270 0.025 0.000 0.448 15 M N 0.775 120.412 119.600 0.062 0.000 2.102 15 M HA -0.065 4.453 4.480 0.062 0.000 0.259 15 M C 0.394 176.769 176.300 0.125 0.000 1.083 15 M CA 1.446 56.799 55.300 0.089 0.000 1.141 15 M CB 1.357 34.026 32.600 0.116 0.000 1.318 15 M HN -0.144 8.188 8.290 0.070 0.000 0.421 16 F N -0.884 119.069 119.950 0.007 0.000 2.562 16 F HA 0.138 4.663 4.527 -0.004 0.000 0.319 16 F C -2.843 172.970 175.800 0.022 0.000 1.154 16 F CA -0.572 57.430 58.000 0.002 0.000 0.931 16 F CB 2.625 41.621 39.000 -0.007 0.000 1.198 16 F HN -0.682 7.754 8.300 0.227 0.000 0.444 17 S N 6.069 121.645 115.700 -0.206 0.000 2.609 17 S HA 0.894 5.910 4.470 0.339 -0.343 0.250 17 S C -1.001 173.534 174.600 -0.109 0.000 1.112 17 S CA -1.016 57.224 58.200 0.068 0.000 1.102 17 S CB 1.708 64.955 63.200 0.077 0.000 1.124 17 S HN 0.114 8.055 8.310 -0.615 0.000 0.460 18 G N 1.593 110.444 108.800 0.085 0.000 2.351 18 G HA2 -0.091 3.714 3.960 -0.258 0.000 0.279 18 G HA3 -0.091 3.736 3.960 -0.223 0.000 0.279 18 G C -2.782 172.187 174.900 0.114 0.000 1.297 18 G CA 0.416 45.462 45.100 -0.089 0.000 0.886 18 G HN 0.020 8.605 8.290 0.493 0.000 0.493 19 L N -0.282 120.944 121.223 0.005 0.000 2.492 19 L HA 0.089 4.568 4.340 0.033 -0.119 0.280 19 L C 0.023 176.962 176.870 0.114 0.000 1.240 19 L CA 1.224 56.083 54.840 0.033 0.000 0.831 19 L CB 0.157 42.204 42.059 -0.021 0.000 1.100 19 L HN 0.069 8.258 8.230 -0.069 0.000 0.505 20 V N -1.100 118.783 119.914 -0.051 0.000 2.781 20 V HA 0.219 4.423 4.120 0.140 0.000 0.289 20 V C -1.165 174.841 176.094 -0.147 0.000 1.275 20 V CA -1.069 61.168 62.300 -0.106 0.000 0.936 20 V CB 2.746 34.340 31.823 -0.382 0.000 1.074 20 V HN 0.230 8.348 8.190 -0.120 0.000 0.444 21 E N 9.529 129.768 120.200 0.064 0.000 2.047 21 E HA -0.143 4.507 4.350 0.235 -0.159 0.191 21 E C -0.713 176.100 176.600 0.355 0.000 0.987 21 E CA 3.304 59.820 56.400 0.193 0.000 0.799 21 E CB 1.096 30.869 29.700 0.123 0.000 0.752 21 E HN 0.262 8.721 8.360 0.070 -0.057 0.449 22 K N -5.393 115.149 120.400 0.236 0.000 2.610 22 K HA 0.438 5.263 4.320 0.496 -0.207 0.267 22 K C -1.966 174.684 176.600 0.084 0.000 0.943 22 K CA -0.842 55.610 56.287 0.275 0.000 0.862 22 K CB 2.906 35.533 32.500 0.211 0.000 1.376 22 K HN -0.871 7.443 8.250 0.106 0.000 0.412 23 I N -0.561 120.042 120.570 0.056 0.000 4.575 23 I HA 0.242 4.383 4.170 -0.120 -0.043 0.212 23 I C -1.462 174.658 176.117 0.005 0.000 1.552 23 I CA -1.533 59.730 61.300 -0.061 0.000 1.147 23 I CB 1.657 39.578 38.000 -0.132 0.000 1.680 23 I HN -0.294 8.074 8.210 0.144 -0.072 0.682 24 Q N -2.661 117.136 119.800 -0.005 0.000 2.507 24 Q HA 0.153 4.579 4.340 0.020 -0.073 0.248 24 Q C -2.421 173.584 176.000 0.008 0.000 0.941 24 Q CA -0.423 55.390 55.803 0.016 0.000 1.003 24 Q CB 4.128 32.888 28.738 0.037 0.000 1.517 24 Q HN -0.098 8.154 8.270 -0.031 0.000 0.443 25 V N 4.159 124.073 119.914 -0.001 0.000 2.495 25 V HA 0.510 4.746 4.120 -0.004 -0.118 0.298 25 V C -0.913 175.182 176.094 0.001 0.000 1.031 25 V CA -1.602 60.694 62.300 -0.007 0.000 0.871 25 V CB 2.199 34.008 31.823 -0.024 0.000 0.988 25 V HN 0.497 8.646 8.190 -0.001 0.041 0.432 26 T N 8.769 123.325 114.554 0.004 0.000 3.064 26 T HA 0.338 4.691 4.350 0.005 0.000 0.367 26 T C -1.178 173.524 174.700 0.003 0.000 1.202 26 T CA -0.266 61.838 62.100 0.007 0.000 1.133 26 T CB 0.403 69.279 68.868 0.014 0.000 1.074 26 T HN 0.305 8.547 8.240 0.003 0.000 0.519 27 G N 3.590 112.388 108.800 -0.002 0.000 2.630 27 G HA2 0.262 4.233 3.960 -0.002 0.000 0.296 27 G HA3 0.262 4.294 3.960 -0.013 -0.080 0.296 27 G C -1.406 173.495 174.900 0.001 0.000 1.285 27 G CA -0.949 44.149 45.100 -0.005 0.000 0.958 27 G HN -0.583 7.706 8.290 -0.002 0.000 0.479 28 S N -1.850 113.851 115.700 0.002 0.000 2.368 28 S HA -0.236 4.238 4.470 0.007 0.000 0.226 28 S C 0.393 174.995 174.600 0.003 0.000 1.044 28 S CA 2.190 60.392 58.200 0.004 0.000 1.062 28 S CB 0.320 63.523 63.200 0.005 0.000 0.931 28 S HN -0.100 8.210 8.310 0.001 0.000 0.440 29 E N 1.690 121.891 120.200 0.001 0.000 2.121 29 E HA 0.051 4.404 4.350 0.005 0.000 0.255 29 E C -1.213 175.389 176.600 0.004 0.000 0.906 29 E CA -0.674 55.728 56.400 0.003 0.000 0.745 29 E CB -0.319 29.383 29.700 0.002 0.000 1.155 29 E HN -0.212 8.147 8.360 -0.001 0.000 0.424 30 G N 3.352 112.156 108.800 0.006 0.000 2.351 30 G HA2 -0.109 3.860 3.960 0.015 0.000 0.472 30 G HA3 -0.109 3.854 3.960 0.006 0.000 0.472 30 G C -2.208 172.696 174.900 0.006 0.000 1.570 30 G CA -0.234 44.871 45.100 0.009 0.000 0.921 30 G HN -0.317 7.977 8.290 0.007 0.000 0.674 31 E N 0.893 121.098 120.200 0.009 0.000 3.083 31 E HA 0.161 4.690 4.350 0.004 -0.177 0.168 31 E C -1.289 175.316 176.600 0.008 0.000 0.934 31 E CA -0.468 55.935 56.400 0.006 0.000 1.361 31 E CB 1.505 31.208 29.700 0.005 0.000 1.032 31 E HN 0.085 8.453 8.360 0.014 0.000 0.447 32 L N -0.302 120.926 121.223 0.009 0.000 2.341 32 L HA 0.246 4.602 4.340 0.026 0.000 0.267 32 L C -0.675 176.192 176.870 -0.005 0.000 1.009 32 L CA -1.705 53.149 54.840 0.022 0.000 0.819 32 L CB 1.823 43.914 42.059 0.053 0.000 1.323 32 L HN -0.489 7.743 8.230 0.004 0.000 0.425 33 G N 0.835 109.656 108.800 0.035 0.000 3.226 33 G HA2 0.146 4.120 3.960 -0.049 0.000 0.190 33 G HA3 0.146 4.251 3.960 0.024 -0.130 0.190 33 G C -1.680 173.138 174.900 -0.137 0.000 1.988 33 G CA -0.488 44.602 45.100 -0.016 0.000 0.859 33 G HN 0.096 8.446 8.290 0.100 0.000 0.631 34 I N -1.526 119.005 120.570 -0.066 0.000 2.913 34 I HA 0.319 3.852 4.170 -1.062 0.000 0.302 34 I C -2.371 173.600 176.117 -0.244 0.000 1.246 34 I CA -2.131 58.912 61.300 -0.429 0.000 1.010 34 I CB 3.239 41.123 38.000 -0.193 0.000 1.259 34 I HN -0.161 8.181 8.210 0.086 -0.080 0.434 35 Y N -1.817 118.166 120.300 -0.528 0.000 2.705 35 Y HA 0.696 5.068 4.550 -0.539 -0.145 0.332 35 Y C -2.076 173.303 175.900 -0.868 0.000 1.221 35 Y CA -3.592 54.142 58.100 -0.609 0.000 1.059 35 Y CB 0.691 39.015 38.460 -0.226 0.000 1.298 35 Y HN 0.355 7.710 8.280 -1.542 0.000 0.459 36 P HA -0.001 4.191 4.420 -0.379 0.000 0.249 36 P C -0.848 176.407 177.300 -0.075 0.000 1.737 36 P CA -0.038 62.919 63.100 -0.239 0.000 1.128 36 P CB -1.652 30.059 31.700 0.019 0.000 1.942 37 G N 2.054 110.783 108.800 -0.118 0.000 2.334 37 G HA2 -0.124 3.814 3.960 -0.035 0.000 0.222 37 G HA3 -0.124 3.869 3.960 0.055 0.000 0.222 37 G C -0.291 174.621 174.900 0.021 0.000 1.077 37 G CA 0.083 45.178 45.100 -0.008 0.000 0.861 37 G HN -0.085 8.010 8.290 -0.274 0.030 0.508 38 H N 2.068 120.946 119.070 -0.320 0.000 2.645 38 H HA 0.051 4.455 4.556 -0.254 0.000 0.300 38 H C -0.638 174.570 175.328 -0.199 0.000 1.065 38 H CA -0.472 55.325 56.048 -0.419 0.000 1.173 38 H CB -0.108 29.153 29.762 -0.835 0.000 1.383 38 H HN 0.006 8.146 8.280 -0.234 0.000 0.566 39 A N -0.177 122.517 122.820 -0.209 0.000 2.861 39 A HA -0.207 4.032 4.320 -0.134 0.000 0.672 39 A C -1.914 175.513 177.584 -0.262 0.000 0.374 39 A CA -0.222 51.681 52.037 -0.223 0.000 0.264 39 A CB -0.967 17.886 19.000 -0.246 0.000 3.872 39 A HN -0.102 7.869 8.150 -0.104 0.116 0.543 40 P HA 0.075 4.420 4.420 -0.126 0.000 0.244 40 P C -1.517 175.693 177.300 -0.151 0.000 1.769 40 P CA -0.118 62.900 63.100 -0.136 0.000 1.102 40 P CB -1.215 30.433 31.700 -0.086 0.000 1.937 41 L N 2.313 123.415 121.223 -0.202 0.000 2.376 41 L HA 0.397 4.656 4.340 -0.135 0.000 0.267 41 L C -1.161 175.655 176.870 -0.089 0.000 1.035 41 L CA -0.936 53.806 54.840 -0.163 0.000 0.800 41 L CB 1.825 43.739 42.059 -0.241 0.000 1.290 41 L HN -0.451 7.602 8.230 -0.248 0.028 0.462 42 L N -8.168 113.020 121.223 -0.058 0.000 2.376 42 L HA 0.437 4.805 4.340 -0.028 -0.045 0.274 42 L C -1.539 175.317 176.870 -0.023 0.000 1.418 42 L CA 0.286 55.105 54.840 -0.034 0.000 0.658 42 L CB -0.608 41.432 42.059 -0.033 0.000 0.914 42 L HN 0.066 8.261 8.230 -0.059 0.000 0.522 43 T N -1.290 113.254 114.554 -0.016 0.000 2.747 43 T HA 0.153 4.495 4.350 -0.013 0.000 0.236 43 T C -1.416 173.280 174.700 -0.007 0.000 1.046 43 T CA -2.073 60.020 62.100 -0.011 0.000 1.054 43 T CB 1.679 70.542 68.868 -0.008 0.000 2.287 43 T HN -0.515 7.718 8.240 -0.013 0.000 0.523 44 A N -1.938 120.879 122.820 -0.005 0.000 2.281 44 A HA 0.453 4.932 4.320 -0.011 -0.166 0.329 44 A C -0.289 177.290 177.584 -0.008 0.000 1.122 44 A CA -1.774 50.257 52.037 -0.009 0.000 0.850 44 A CB 1.793 20.786 19.000 -0.012 0.000 1.207 44 A HN -0.059 8.088 8.150 -0.004 0.000 0.495 45 I N -1.377 119.182 120.570 -0.018 0.000 3.976 45 I HA 0.068 4.231 4.170 -0.012 0.000 0.337 45 I C -0.789 175.309 176.117 -0.032 0.000 1.359 45 I CA -0.639 60.648 61.300 -0.022 0.000 1.098 45 I CB -0.047 37.934 38.000 -0.031 0.000 1.027 45 I HN -0.233 7.963 8.210 -0.023 0.000 0.394 46 K N -2.797 117.584 120.400 -0.031 0.000 2.598 46 K HA -0.226 4.075 4.320 -0.032 0.000 0.593 46 K C -2.472 174.091 176.600 -0.062 0.000 2.574 46 K CA 0.191 56.456 56.287 -0.036 0.000 1.992 46 K CB -1.320 31.166 32.500 -0.023 0.000 2.737 46 K HN 0.031 8.195 8.250 -0.025 0.071 0.172 47 P HA -0.002 4.377 4.420 -0.169 -0.061 0.289 47 P C -1.266 175.975 177.300 -0.098 0.000 1.299 47 P CA -0.907 62.126 63.100 -0.112 0.000 0.766 47 P CB 1.429 33.081 31.700 -0.079 0.000 1.226 48 G N -4.144 104.582 108.800 -0.124 0.000 2.352 48 G HA2 -0.216 3.767 3.960 0.039 0.000 0.324 48 G HA3 -0.216 3.996 3.960 -0.014 -0.260 0.324 48 G C -2.072 172.822 174.900 -0.011 0.000 1.249 48 G CA -0.654 44.431 45.100 -0.025 0.000 1.053 48 G HN -0.533 7.633 8.290 -0.207 0.000 0.492 49 M N -2.169 117.476 119.600 0.076 0.000 2.679 49 M HA 0.395 5.021 4.480 0.244 0.000 0.287 49 M C -2.158 174.193 176.300 0.086 0.000 1.202 49 M CA -0.143 55.245 55.300 0.148 0.000 0.911 49 M CB 3.253 35.938 32.600 0.143 0.000 1.556 49 M HN -0.368 7.957 8.290 0.059 0.000 0.511 50 I N -2.694 117.956 120.570 0.134 0.000 2.722 50 I HA 0.645 5.052 4.170 0.062 -0.199 0.292 50 I C -2.588 173.628 176.117 0.165 0.000 1.267 50 I CA -1.377 59.984 61.300 0.101 0.000 1.036 50 I CB 4.154 42.192 38.000 0.064 0.000 1.281 50 I HN -0.287 8.045 8.210 0.204 0.000 0.423 51 R N 7.404 127.977 120.500 0.122 0.000 2.873 51 R HA 0.516 5.131 4.340 0.286 -0.103 0.264 51 R C -2.019 174.327 176.300 0.077 0.000 1.026 51 R CA -1.748 54.453 56.100 0.168 0.000 1.002 51 R CB 4.008 34.395 30.300 0.145 0.000 1.174 51 R HN 0.043 8.236 8.270 0.074 0.122 0.488 52 I N -2.065 118.551 120.570 0.077 0.000 3.149 52 I HA 0.504 4.820 4.170 -0.027 -0.162 0.310 52 I C -1.953 174.197 176.117 0.055 0.000 1.343 52 I CA -1.549 59.743 61.300 -0.012 0.000 0.955 52 I CB 5.075 42.967 38.000 -0.181 0.000 1.309 52 I HN 0.121 8.414 8.210 0.138 0.000 0.478 53 V N 1.265 121.205 119.914 0.043 0.000 2.509 53 V HA 0.267 4.598 4.120 0.132 -0.132 0.289 53 V C -1.798 174.368 176.094 0.120 0.000 1.026 53 V CA -1.179 61.182 62.300 0.102 0.000 0.872 53 V CB 3.044 34.924 31.823 0.095 0.000 1.017 53 V HN 0.505 8.683 8.190 -0.019 0.000 0.436 54 K N 6.187 126.700 120.400 0.189 0.000 2.355 54 K HA -0.075 4.429 4.320 0.307 0.000 0.270 54 K C -0.092 176.582 176.600 0.123 0.000 1.003 54 K CA 0.654 57.075 56.287 0.224 0.000 0.957 54 K CB 0.886 33.516 32.500 0.216 0.000 0.939 54 K HN 0.066 8.436 8.250 0.200 0.000 0.482 55 Q N 2.722 122.575 119.800 0.087 0.000 2.045 55 Q HA -0.255 4.361 4.340 0.030 -0.258 0.206 55 Q C 0.498 176.527 176.000 0.048 0.000 0.991 55 Q CA 2.855 58.669 55.803 0.018 0.000 0.851 55 Q CB 0.154 28.852 28.738 -0.067 0.000 0.911 55 Q HN 0.435 8.766 8.270 0.101 0.000 0.418 56 H N -3.272 115.801 119.070 0.005 0.000 2.594 56 H HA 0.106 4.642 4.556 -0.033 0.000 0.279 56 H C -0.754 174.550 175.328 -0.039 0.000 1.042 56 H CA -0.833 55.200 56.048 -0.024 0.000 1.177 56 H CB 0.225 29.972 29.762 -0.025 0.000 1.524 56 H HN -0.061 8.283 8.280 0.106 0.000 0.537 57 G N -2.769 106.095 108.800 0.107 0.000 2.601 57 G HA2 0.045 4.025 3.960 0.033 0.000 0.317 57 G HA3 0.045 4.056 3.960 0.086 0.000 0.317 57 G C -1.350 173.569 174.900 0.031 0.000 1.246 57 G CA -0.631 44.506 45.100 0.062 0.000 1.012 57 G HN -0.632 7.519 8.290 0.118 0.210 0.494 58 H N -0.474 118.634 119.070 0.063 0.000 2.275 58 H HA -0.071 4.522 4.556 0.063 0.000 0.315 58 H C -0.229 175.144 175.328 0.075 0.000 1.058 58 H CA 2.053 58.137 56.048 0.061 0.000 1.387 58 H CB 1.092 30.881 29.762 0.044 0.000 1.435 58 H HN 0.249 8.640 8.280 0.185 0.000 0.530 59 E N -3.681 116.663 120.200 0.239 0.000 2.552 59 E HA 0.071 4.616 4.350 0.161 -0.098 0.297 59 E C -1.921 174.733 176.600 0.090 0.000 1.038 59 E CA -0.485 56.015 56.400 0.166 0.000 0.856 59 E CB 2.260 32.067 29.700 0.179 0.000 1.222 59 E HN -0.309 8.193 8.360 0.237 0.000 0.422 60 E N -0.724 119.509 120.200 0.056 0.000 2.393 60 E HA 0.415 4.533 4.350 -0.387 0.000 0.273 60 E C -2.172 174.371 176.600 -0.094 0.000 0.918 60 E CA -1.967 54.334 56.400 -0.164 0.000 0.773 60 E CB 3.228 32.869 29.700 -0.099 0.000 1.275 60 E HN -0.010 8.413 8.360 0.106 0.000 0.451 61 F N -4.381 115.620 119.950 0.084 0.000 2.518 61 F HA 0.750 5.406 4.527 0.060 -0.093 0.323 61 F C -1.773 174.082 175.800 0.092 0.000 1.129 61 F CA -1.728 56.316 58.000 0.073 0.000 0.920 61 F CB 1.625 40.660 39.000 0.060 0.000 1.160 61 F HN 0.255 7.622 8.300 -1.555 0.000 0.440 62 I N 0.125 120.847 120.570 0.253 0.000 4.585 62 I HA 0.129 4.428 4.170 0.215 0.000 0.213 62 I C -1.815 174.501 176.117 0.332 0.000 1.470 62 I CA -1.314 60.126 61.300 0.234 0.000 1.277 62 I CB 1.688 39.781 38.000 0.154 0.000 1.582 62 I HN -0.094 8.243 8.210 0.212 0.000 0.602 63 Y N -1.974 118.385 120.300 0.099 0.000 2.380 63 Y HA 0.125 4.717 4.550 0.071 0.000 0.320 63 Y C -3.220 172.711 175.900 0.052 0.000 1.272 63 Y CA -0.089 58.056 58.100 0.076 0.000 1.165 63 Y CB 1.911 40.419 38.460 0.081 0.000 1.319 63 Y HN -0.633 7.788 8.280 0.235 0.000 0.443 64 L N 2.647 123.411 121.223 -0.766 0.000 2.223 64 L HA 0.625 4.797 4.340 -0.503 -0.134 0.243 64 L C -1.076 175.373 176.870 -0.702 0.000 1.105 64 L CA -1.120 53.355 54.840 -0.608 0.000 0.943 64 L CB 3.898 45.815 42.059 -0.237 0.000 1.542 64 L HN -0.252 7.592 8.230 -0.643 0.000 0.437 65 S N -0.338 115.153 115.700 -0.348 0.000 3.792 65 S HA 0.142 4.468 4.470 -0.241 0.000 0.229 65 S C -0.948 173.583 174.600 -0.115 0.000 1.118 65 S CA 0.237 58.306 58.200 -0.218 0.000 0.877 65 S CB 2.092 65.214 63.200 -0.129 0.000 1.077 65 S HN 0.262 8.430 8.310 -0.237 0.000 0.546 66 G N 0.575 109.326 108.800 -0.081 0.000 2.662 66 G HA2 0.263 4.193 3.960 -0.050 0.000 0.302 66 G HA3 0.263 4.201 3.960 -0.035 0.000 0.302 66 G C -2.139 172.737 174.900 -0.040 0.000 1.389 66 G CA -0.520 44.550 45.100 -0.049 0.000 0.998 66 G HN -0.287 7.955 8.290 -0.080 0.000 0.502 67 G N 0.117 108.898 108.800 -0.032 0.000 2.368 67 G HA2 0.525 4.475 3.960 -0.017 0.000 0.293 67 G HA3 0.525 4.553 3.960 -0.025 -0.083 0.293 67 G C -2.157 172.732 174.900 -0.018 0.000 1.467 67 G CA 0.099 45.185 45.100 -0.023 0.000 0.804 67 G HN -0.380 7.891 8.290 -0.032 0.000 0.535 68 I N -3.811 116.752 120.570 -0.013 0.000 3.501 68 I HA 1.025 5.321 4.170 -0.011 -0.133 0.297 68 I C -1.129 174.982 176.117 -0.009 0.000 1.199 68 I CA -3.222 58.072 61.300 -0.011 0.000 0.987 68 I CB 2.090 40.084 38.000 -0.009 0.000 1.365 68 I HN -0.375 7.828 8.210 -0.011 0.000 0.574 69 L N -5.855 115.363 121.223 -0.008 0.000 2.491 69 L HA 0.525 4.861 4.340 -0.007 0.000 0.254 69 L C -1.561 175.302 176.870 -0.011 0.000 1.048 69 L CA -0.734 54.102 54.840 -0.007 0.000 0.855 69 L CB 3.700 45.758 42.059 -0.001 0.000 1.466 69 L HN 0.001 8.225 8.230 -0.009 0.000 0.409 70 E N -0.365 119.828 120.200 -0.012 0.000 2.428 70 E HA 0.255 4.725 4.350 -0.025 -0.135 0.307 70 E C -2.366 174.221 176.600 -0.021 0.000 0.902 70 E CA 0.247 56.636 56.400 -0.018 0.000 0.799 70 E CB 3.605 33.297 29.700 -0.014 0.000 1.351 70 E HN 0.129 8.484 8.360 -0.009 0.000 0.392 71 V N 6.284 126.179 119.914 -0.032 0.000 2.539 71 V HA 0.254 4.361 4.120 -0.021 0.000 0.292 71 V C -1.628 174.446 176.094 -0.033 0.000 1.045 71 V CA -1.567 60.713 62.300 -0.033 0.000 0.945 71 V CB 2.629 34.420 31.823 -0.054 0.000 0.993 71 V HN -0.241 7.923 8.190 -0.043 0.000 0.464 72 Q N 5.889 125.678 119.800 -0.018 0.000 2.486 72 Q HA 0.465 4.796 4.340 -0.014 0.000 0.274 72 Q C -2.007 173.993 176.000 0.000 0.000 1.076 72 Q CA -2.876 52.924 55.803 -0.007 0.000 0.872 72 Q CB 2.398 31.142 28.738 0.010 0.000 1.383 72 Q HN 0.077 8.240 8.270 -0.011 0.100 0.478 73 P HA -0.032 4.388 4.420 0.001 0.000 0.252 73 P C -0.644 176.681 177.300 0.041 0.000 1.727 73 P CA 0.106 63.214 63.100 0.014 0.000 1.134 73 P CB -1.385 30.321 31.700 0.010 0.000 1.876 74 G N 3.965 112.801 108.800 0.061 0.000 2.480 74 G HA2 -0.241 3.787 3.960 0.113 0.000 0.193 74 G HA3 -0.241 3.778 3.960 0.099 0.000 0.193 74 G C -2.535 172.468 174.900 0.173 0.000 1.004 74 G CA 0.213 45.379 45.100 0.109 0.000 0.696 74 G HN 0.271 8.564 8.290 0.045 0.024 0.478 75 N N -1.773 117.006 118.700 0.131 0.000 2.431 75 N HA 0.500 5.484 4.740 0.205 -0.122 0.275 75 N C -2.036 173.474 175.510 0.001 0.000 1.091 75 N CA -0.280 52.820 53.050 0.084 0.000 0.922 75 N CB 3.531 42.041 38.487 0.038 0.000 1.666 75 N HN -1.091 7.339 8.380 0.084 0.000 0.484 76 V N 1.365 121.290 119.914 0.018 0.000 3.109 76 V HA 0.241 4.429 4.120 -0.013 -0.076 0.317 76 V C -1.442 174.597 176.094 -0.091 0.000 1.074 76 V CA -2.261 60.035 62.300 -0.007 0.000 1.033 76 V CB 3.161 35.027 31.823 0.071 0.000 1.111 76 V HN 0.424 8.683 8.190 0.114 0.000 0.458 77 T N 4.986 119.512 114.554 -0.047 0.000 3.159 77 T HA 0.349 4.843 4.350 -0.044 -0.170 0.343 77 T C -2.025 172.668 174.700 -0.013 0.000 1.364 77 T CA -0.129 61.947 62.100 -0.039 0.000 1.102 77 T CB 2.554 71.401 68.868 -0.035 0.000 1.263 77 T HN -0.066 8.158 8.240 -0.026 0.000 0.477 78 V N 0.611 120.523 119.914 -0.003 0.000 3.181 78 V HA 0.968 5.086 4.120 -0.003 0.000 0.308 78 V C -2.520 173.577 176.094 0.006 0.000 1.214 78 V CA -2.751 59.548 62.300 -0.001 0.000 1.053 78 V CB 3.307 35.126 31.823 -0.006 0.000 1.069 78 V HN 0.432 8.624 8.190 0.003 0.000 0.441 79 L N -0.723 120.502 121.223 0.002 0.000 2.388 79 L HA 0.901 5.450 4.340 0.012 -0.202 0.264 79 L C -1.468 175.401 176.870 -0.000 0.000 0.998 79 L CA -1.168 53.676 54.840 0.006 0.000 0.817 79 L CB 4.240 46.303 42.059 0.006 0.000 1.338 79 L HN -0.541 7.688 8.230 -0.002 0.000 0.414 80 A N -1.180 121.641 122.820 0.002 0.000 2.567 80 A HA 0.363 4.677 4.320 -0.010 0.000 0.289 80 A C -1.981 175.604 177.584 0.002 0.000 1.177 80 A CA -0.891 51.142 52.037 -0.006 0.000 0.694 80 A CB 2.927 21.917 19.000 -0.017 0.000 1.292 80 A HN -0.037 8.118 8.150 0.008 0.000 0.425 81 D N -0.904 119.496 120.400 -0.000 0.000 2.468 81 D HA 0.150 4.797 4.640 0.012 0.000 0.243 81 D C 0.176 176.487 176.300 0.020 0.000 0.994 81 D CA 1.779 55.785 54.000 0.009 0.000 0.932 81 D CB 1.333 42.137 40.800 0.007 0.000 1.078 81 D HN 0.021 8.386 8.370 -0.009 0.000 0.473 82 T N 1.946 116.512 114.554 0.019 0.000 2.758 82 T HA 0.163 4.549 4.350 0.059 0.000 0.285 82 T C -1.959 172.773 174.700 0.052 0.000 0.981 82 T CA 0.369 62.499 62.100 0.050 0.000 0.965 82 T CB 0.391 69.302 68.868 0.071 0.000 0.927 82 T HN 0.001 8.243 8.240 0.003 0.000 0.448 83 A N 7.810 130.683 122.820 0.089 0.000 2.646 83 A HA 0.505 4.995 4.320 0.072 -0.127 0.312 83 A C -1.856 175.840 177.584 0.188 0.000 1.245 83 A CA -1.196 50.905 52.037 0.106 0.000 0.755 83 A CB 1.472 20.512 19.000 0.068 0.000 1.132 83 A HN 0.299 8.502 8.150 0.089 0.000 0.458 84 I N 1.760 122.550 120.570 0.368 0.000 2.577 84 I HA 0.041 4.310 4.170 0.164 0.000 0.305 84 I C -1.395 174.893 176.117 0.286 0.000 0.986 84 I CA -0.951 60.519 61.300 0.283 0.000 1.189 84 I CB 2.161 40.261 38.000 0.167 0.000 1.355 84 I HN -0.296 8.254 8.210 0.566 0.000 0.476 85 R N 1.448 122.039 120.500 0.152 0.000 2.832 85 R HA 0.116 4.591 4.340 0.226 0.000 0.271 85 R C -0.349 176.028 176.300 0.129 0.000 0.996 85 R CA -2.024 54.168 56.100 0.153 0.000 0.977 85 R CB 3.862 34.215 30.300 0.088 0.000 1.168 85 R HN 0.195 8.525 8.270 0.100 0.000 0.482 86 G N 1.658 110.596 108.800 0.230 0.000 2.279 86 G HA2 -0.261 3.829 3.960 0.217 0.000 0.285 86 G HA3 -0.261 4.082 3.960 0.638 0.000 0.285 86 G C -1.249 173.741 174.900 0.149 0.000 0.910 86 G CA 1.554 46.835 45.100 0.302 0.000 1.477 86 G HN -0.011 8.460 8.290 0.302 0.000 0.385 87 Q N 3.716 123.560 119.800 0.073 0.000 7.781 87 Q HA -0.159 4.208 4.340 0.044 0.000 0.364 87 Q C -1.876 174.129 176.000 0.009 0.000 0.930 87 Q CA 0.748 56.575 55.803 0.039 0.000 0.562 87 Q CB 0.907 29.664 28.738 0.031 0.000 0.256 87 Q HN -0.144 8.152 8.270 0.043 0.000 0.880 88 D N -1.169 119.234 120.400 0.005 0.000 2.704 88 D HA -0.403 4.238 4.640 0.002 0.000 0.232 88 D C 0.470 176.766 176.300 -0.006 0.000 1.183 88 D CA 0.951 54.947 54.000 -0.008 0.000 0.647 88 D CB -1.453 39.324 40.800 -0.038 0.000 1.013 88 D HN -0.287 8.092 8.370 0.016 0.000 0.415 89 L N -6.319 114.905 121.223 0.001 0.000 3.767 89 L HA -0.533 3.809 4.340 0.003 0.000 0.053 89 L C -0.311 176.558 176.870 -0.002 0.000 4.094 89 L CA 3.073 57.914 54.840 0.001 0.000 0.974 89 L CB -1.068 40.991 42.059 0.001 0.000 3.354 89 L HN -0.406 7.831 8.230 0.005 -0.004 0.769 90 D N 0.722 121.119 120.400 -0.006 0.000 2.429 90 D HA -0.129 4.508 4.640 -0.005 0.000 0.233 90 D C -0.902 175.390 176.300 -0.012 0.000 1.202 90 D CA 0.807 54.802 54.000 -0.008 0.000 0.879 90 D CB 0.671 41.465 40.800 -0.011 0.000 1.212 90 D HN -0.231 8.136 8.370 -0.006 0.000 0.465 91 E N -0.308 119.885 120.200 -0.012 0.000 3.590 91 E HA 0.014 4.352 4.350 -0.020 0.000 0.223 91 E C 1.164 177.754 176.600 -0.017 0.000 1.195 91 E CA 0.702 57.093 56.400 -0.014 0.000 1.670 91 E CB 0.850 30.547 29.700 -0.005 0.000 1.578 91 E HN 0.047 8.402 8.360 -0.010 0.000 0.763 92 A N 0.178 122.990 122.820 -0.012 0.000 2.169 92 A HA 0.048 4.359 4.320 -0.015 0.000 0.212 92 A C 1.038 178.614 177.584 -0.012 0.000 1.153 92 A CA 1.904 53.934 52.037 -0.012 0.000 0.756 92 A CB -0.550 18.445 19.000 -0.008 0.000 0.813 92 A HN 0.050 8.194 8.150 -0.009 0.000 0.471 93 R N -3.911 116.581 120.500 -0.012 0.000 2.276 93 R HA -0.141 4.194 4.340 -0.008 0.000 0.203 93 R C 0.090 176.380 176.300 -0.016 0.000 1.017 93 R CA 1.148 57.241 56.100 -0.011 0.000 1.010 93 R CB -0.369 29.925 30.300 -0.009 0.000 0.900 93 R HN -0.036 8.181 8.270 -0.012 0.045 0.469 94 A N -2.111 120.696 122.820 -0.023 0.000 2.081 94 A HA -0.000 4.303 4.320 -0.029 0.000 0.214 94 A C 1.545 179.113 177.584 -0.027 0.000 1.158 94 A CA 1.613 53.632 52.037 -0.031 0.000 0.724 94 A CB 0.203 19.172 19.000 -0.051 0.000 0.826 94 A HN -0.640 7.436 8.150 -0.024 0.060 0.463 95 M N -1.244 118.342 119.600 -0.022 0.000 2.296 95 M HA -0.297 4.171 4.480 -0.020 0.000 0.265 95 M C 1.309 177.602 176.300 -0.011 0.000 1.064 95 M CA 2.990 58.280 55.300 -0.017 0.000 1.109 95 M CB 0.008 32.599 32.600 -0.015 0.000 1.396 95 M HN -0.583 7.554 8.290 -0.021 0.141 0.430 96 E N -2.569 117.625 120.200 -0.009 0.000 2.347 96 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 96 E C 1.049 177.648 176.600 -0.002 0.000 1.008 96 E CA 2.155 58.553 56.400 -0.003 0.000 0.852 96 E CB -0.891 28.808 29.700 -0.001 0.000 0.783 96 E HN -0.087 8.240 8.360 -0.011 0.026 0.505 97 A N 0.855 123.670 122.820 -0.008 0.000 1.873 97 A HA -0.260 4.054 4.320 -0.008 0.000 0.215 97 A C 1.602 179.183 177.584 -0.006 0.000 1.186 97 A CA 3.230 55.261 52.037 -0.010 0.000 0.616 97 A CB -0.816 18.173 19.000 -0.018 0.000 0.823 97 A HN -0.200 7.758 8.150 -0.012 0.184 0.442 98 K N -3.434 116.964 120.400 -0.004 0.000 2.360 98 K HA -0.254 4.068 4.320 0.004 0.000 0.201 98 K C 1.259 177.865 176.600 0.010 0.000 1.046 98 K CA 2.328 58.617 56.287 0.003 0.000 0.945 98 K CB -0.315 32.186 32.500 0.002 0.000 0.750 98 K HN -0.066 8.179 8.250 -0.008 0.000 0.464 99 R N -3.655 116.851 120.500 0.010 0.000 2.090 99 R HA -0.068 4.281 4.340 0.015 0.000 0.219 99 R C 1.697 178.016 176.300 0.031 0.000 1.100 99 R CA 2.512 58.621 56.100 0.016 0.000 0.991 99 R CB 0.643 30.949 30.300 0.010 0.000 0.893 99 R HN -0.860 7.231 8.270 0.005 0.183 0.443 100 K N -1.964 118.456 120.400 0.032 0.000 2.432 100 K HA -0.106 4.258 4.320 0.073 0.000 0.196 100 K C 1.184 177.842 176.600 0.097 0.000 1.038 100 K CA 2.391 58.715 56.287 0.062 0.000 0.986 100 K CB -0.480 32.046 32.500 0.044 0.000 0.782 100 K HN -0.279 7.905 8.250 0.019 0.078 0.485 101 A N -0.995 121.853 122.820 0.047 0.000 2.132 101 A HA 0.032 4.317 4.320 -0.058 0.000 0.213 101 A C 0.862 178.514 177.584 0.114 0.000 1.154 101 A CA 1.516 53.571 52.037 0.029 0.000 0.753 101 A CB -0.293 18.699 19.000 -0.014 0.000 0.826 101 A HN -0.069 8.041 8.150 0.028 0.057 0.469 102 E N -0.104 120.149 120.200 0.089 0.000 2.047 102 E HA -0.327 4.054 4.350 0.051 0.000 0.191 102 E C 1.610 178.248 176.600 0.063 0.000 0.987 102 E CA 3.244 59.679 56.400 0.060 0.000 0.799 102 E CB -0.219 29.496 29.700 0.025 0.000 0.752 102 E HN -0.602 7.638 8.360 0.069 0.161 0.449 103 E N -3.909 116.341 120.200 0.083 0.000 2.284 103 E HA -0.284 4.041 4.350 -0.043 0.000 0.200 103 E C 2.021 178.587 176.600 -0.057 0.000 1.008 103 E CA 2.604 59.006 56.400 0.003 0.000 0.829 103 E CB -0.627 29.072 29.700 -0.001 0.000 0.744 103 E HN -0.169 8.253 8.360 0.102 0.000 0.491 104 H N -2.270 116.799 119.070 -0.002 0.000 2.431 104 H HA -0.039 4.538 4.556 0.035 0.000 0.295 104 H C 2.072 177.420 175.328 0.033 0.000 1.038 104 H CA 2.779 58.847 56.048 0.033 0.000 1.360 104 H CB 0.511 30.310 29.762 0.062 0.000 1.433 104 H HN -0.795 7.534 8.280 0.359 0.167 0.536 105 I N -0.789 119.855 120.570 0.124 0.000 3.291 105 I HA -0.166 4.127 4.170 0.205 0.000 0.279 105 I C 0.667 176.560 176.117 -0.374 0.000 1.294 105 I CA 1.823 63.129 61.300 0.009 0.000 1.428 105 I CB -0.050 37.995 38.000 0.076 0.000 1.070 105 I HN -0.470 7.726 8.210 0.144 0.101 0.478 106 S N -1.759 113.785 115.700 -0.260 0.000 2.502 106 S HA -0.041 4.203 4.470 -0.376 0.000 0.215 106 S C 0.227 174.632 174.600 -0.326 0.000 1.009 106 S CA 0.374 58.391 58.200 -0.305 0.000 0.908 106 S CB 0.843 63.946 63.200 -0.163 0.000 0.801 106 S HN -0.216 7.840 8.310 -0.129 0.176 0.505 107 S N 2.631 118.171 115.700 -0.267 0.000 2.499 107 S HA 0.011 4.356 4.470 -0.208 0.000 0.279 107 S C -1.494 173.033 174.600 -0.121 0.000 1.219 107 S CA -0.096 57.983 58.200 -0.202 0.000 1.062 107 S CB 0.731 63.830 63.200 -0.169 0.000 0.978 107 S HN -0.887 7.186 8.310 -0.212 0.110 0.489 108 S N 4.746 120.388 115.700 -0.096 0.000 2.462 108 S HA 0.196 4.940 4.470 0.457 0.000 0.294 108 S C -0.583 174.051 174.600 0.056 0.000 1.144 108 S CA -0.667 57.611 58.200 0.131 0.000 1.088 108 S CB 0.857 64.119 63.200 0.104 0.000 1.009 108 S HN 0.371 8.583 8.310 -0.163 0.000 0.484 109 H N 7.134 126.296 119.070 0.153 0.000 3.109 109 H HA 0.221 4.812 4.556 0.059 0.000 0.248 109 H C -1.133 174.228 175.328 0.055 0.000 1.177 109 H CA -0.706 55.389 56.048 0.079 0.000 0.977 109 H CB 1.061 30.863 29.762 0.066 0.000 2.165 109 H HN 0.155 8.683 8.280 0.329 -0.050 0.693 110 G N -0.711 108.196 108.800 0.178 0.000 2.341 110 G HA2 -0.034 3.970 3.960 0.073 0.000 0.293 110 G HA3 -0.034 3.962 3.960 0.060 0.000 0.293 110 G C -2.129 172.786 174.900 0.025 0.000 1.298 110 G CA 0.018 45.166 45.100 0.080 0.000 0.868 110 G HN -0.785 7.618 8.290 0.188 0.000 0.540 111 D N -3.757 116.637 120.400 -0.009 0.000 2.249 111 D HA -0.004 4.610 4.640 -0.043 0.000 0.205 111 D C 0.606 176.839 176.300 -0.111 0.000 0.962 111 D CA 1.484 55.455 54.000 -0.047 0.000 0.860 111 D CB 0.109 40.892 40.800 -0.028 0.000 0.955 111 D HN 0.064 8.434 8.370 -0.001 0.000 0.505 112 V N -7.572 112.287 119.914 -0.091 0.000 3.085 112 V HA 0.260 4.280 4.120 -0.167 0.000 0.345 112 V C -0.354 175.676 176.094 -0.107 0.000 1.397 112 V CA -2.268 59.962 62.300 -0.116 0.000 1.165 112 V CB 0.711 32.495 31.823 -0.065 0.000 1.153 112 V HN -0.595 7.564 8.190 -0.052 0.000 0.495 113 D N 3.872 124.214 120.400 -0.097 0.000 1.966 113 D HA -0.228 4.434 4.640 0.036 0.000 0.256 113 D C 1.047 177.344 176.300 -0.005 0.000 0.991 113 D CA 2.759 56.765 54.000 0.010 0.000 0.928 113 D CB 0.602 41.486 40.800 0.140 0.000 1.166 113 D HN -0.510 7.628 8.370 -0.107 0.168 0.469 114 Y N -1.913 118.432 120.300 0.075 0.000 2.497 114 Y HA -0.266 4.341 4.550 0.095 0.000 0.292 114 Y C 0.925 176.858 175.900 0.054 0.000 1.137 114 Y CA 1.833 59.978 58.100 0.075 0.000 1.285 114 Y CB -1.034 37.465 38.460 0.065 0.000 0.991 114 Y HN 0.076 8.500 8.280 0.240 0.000 0.556 115 A N -1.454 120.848 122.820 -0.862 0.000 1.940 115 A HA -0.350 3.632 4.320 -0.563 0.000 0.219 115 A C 2.397 179.869 177.584 -0.187 0.000 1.176 115 A CA 2.610 54.302 52.037 -0.575 0.000 0.631 115 A CB -1.040 17.653 19.000 -0.513 0.000 0.814 115 A HN 0.113 7.625 8.150 -0.982 0.049 0.446 116 Q N -2.676 117.049 119.800 -0.125 0.000 2.378 116 Q HA -0.164 4.149 4.340 -0.044 0.000 0.205 116 Q C 1.710 177.712 176.000 0.003 0.000 0.954 116 Q CA 2.187 57.964 55.803 -0.044 0.000 0.901 116 Q CB 0.065 28.786 28.738 -0.029 0.000 0.981 116 Q HN -0.340 7.734 8.270 -0.152 0.105 0.483 117 A N -0.997 121.845 122.820 0.037 0.000 2.119 117 A HA -0.065 4.285 4.320 0.051 0.000 0.216 117 A C 1.268 178.898 177.584 0.076 0.000 1.152 117 A CA 2.043 54.125 52.037 0.075 0.000 0.708 117 A CB -0.828 18.259 19.000 0.144 0.000 0.805 117 A HN -0.523 7.457 8.150 0.028 0.186 0.460 118 S N -1.114 114.634 115.700 0.079 0.000 2.419 118 S HA -0.290 4.239 4.470 0.099 0.000 0.233 118 S C 1.316 175.944 174.600 0.047 0.000 1.016 118 S CA 2.572 60.819 58.200 0.078 0.000 0.974 118 S CB -0.460 62.786 63.200 0.076 0.000 0.786 118 S HN -0.572 7.621 8.310 0.060 0.153 0.492 119 A N -0.847 121.992 122.820 0.030 0.000 2.016 119 A HA 0.018 4.351 4.320 0.023 0.000 0.217 119 A C 1.839 179.439 177.584 0.026 0.000 1.162 119 A CA 2.603 54.654 52.037 0.022 0.000 0.662 119 A CB -0.378 18.629 19.000 0.011 0.000 0.812 119 A HN -0.579 7.560 8.150 0.025 0.025 0.450 120 E N -3.096 117.121 120.200 0.028 0.000 2.478 120 E HA -0.141 4.227 4.350 0.030 0.000 0.194 120 E C 0.600 177.219 176.600 0.031 0.000 1.045 120 E CA 1.576 57.992 56.400 0.027 0.000 0.868 120 E CB -0.021 29.689 29.700 0.016 0.000 0.885 120 E HN -0.487 7.756 8.360 0.030 0.135 0.505 121 L N -1.106 120.139 121.223 0.036 0.000 2.185 121 L HA 0.013 4.368 4.340 0.025 0.000 0.198 121 L C 0.706 177.600 176.870 0.040 0.000 1.079 121 L CA 2.494 57.355 54.840 0.035 0.000 0.780 121 L CB 0.593 42.679 42.059 0.045 0.000 0.955 121 L HN -0.958 7.116 8.230 0.040 0.180 0.462 122 A N -2.447 120.398 122.820 0.041 0.000 2.070 122 A HA -0.286 4.057 4.320 0.038 0.000 0.220 122 A C 0.848 178.465 177.584 0.054 0.000 1.159 122 A CA 2.928 54.990 52.037 0.041 0.000 0.656 122 A CB -0.492 18.529 19.000 0.035 0.000 0.800 122 A HN -0.412 7.763 8.150 0.042 0.000 0.453 123 K N -5.236 115.200 120.400 0.060 0.000 2.361 123 K HA -0.126 4.245 4.320 0.085 0.000 0.196 123 K C 0.932 177.626 176.600 0.158 0.000 1.039 123 K CA 1.509 57.849 56.287 0.087 0.000 1.001 123 K CB -0.020 32.513 32.500 0.055 0.000 0.795 123 K HN -0.591 7.650 8.250 0.051 0.040 0.495 124 A N -1.333 121.554 122.820 0.112 0.000 1.975 124 A HA 0.022 4.443 4.320 0.168 0.000 0.215 124 A C 1.659 179.279 177.584 0.059 0.000 1.170 124 A CA 1.830 53.929 52.037 0.104 0.000 0.656 124 A CB 0.189 19.217 19.000 0.047 0.000 0.821 124 A HN -0.531 7.504 8.150 0.075 0.161 0.449 125 I N -2.335 118.265 120.570 0.050 0.000 3.291 125 I HA -0.409 3.755 4.170 -0.010 0.000 0.279 125 I C 0.602 176.740 176.117 0.036 0.000 1.294 125 I CA 0.917 62.228 61.300 0.019 0.000 1.428 125 I CB -0.240 37.770 38.000 0.017 0.000 1.070 125 I HN -0.450 7.793 8.210 0.055 0.000 0.478 126 A N -1.203 121.686 122.820 0.115 0.000 1.972 126 A HA -0.249 4.134 4.320 0.105 0.000 0.219 126 A C 1.859 179.536 177.584 0.156 0.000 1.169 126 A CA 2.929 55.071 52.037 0.176 0.000 0.635 126 A CB -0.666 18.506 19.000 0.287 0.000 0.810 126 A HN -0.609 7.443 8.150 0.151 0.188 0.446 127 Q N -3.369 116.395 119.800 -0.059 0.000 2.432 127 Q HA -0.099 4.107 4.340 -0.223 0.000 0.205 127 Q C 1.399 177.278 176.000 -0.201 0.000 0.945 127 Q CA 1.792 57.339 55.803 -0.426 0.000 0.924 127 Q CB 0.388 28.363 28.738 -1.272 0.000 1.016 127 Q HN -0.496 7.732 8.270 -0.043 0.016 0.503 128 L N -0.114 121.037 121.223 -0.121 0.000 2.240 128 L HA -0.103 4.183 4.340 -0.090 0.000 0.211 128 L C 1.557 178.386 176.870 -0.070 0.000 1.106 128 L CA 1.865 56.656 54.840 -0.083 0.000 0.793 128 L CB -0.391 41.634 42.059 -0.057 0.000 0.927 128 L HN -0.639 7.356 8.230 -0.091 0.181 0.446 129 R N -1.133 119.329 120.500 -0.064 0.000 2.062 129 R HA -0.200 4.091 4.340 -0.080 0.000 0.229 129 R C 2.284 178.485 176.300 -0.164 0.000 1.128 129 R CA 3.132 59.179 56.100 -0.088 0.000 0.960 129 R CB -0.249 30.012 30.300 -0.064 0.000 0.855 129 R HN -0.620 7.598 8.270 -0.044 0.026 0.432 130 V N -3.831 115.980 119.914 -0.172 0.000 2.548 130 V HA -0.173 3.507 4.120 -0.733 0.000 0.249 130 V C 1.273 177.246 176.094 -0.201 0.000 1.055 130 V CA 2.606 64.679 62.300 -0.378 0.000 1.065 130 V CB -0.843 30.922 31.823 -0.096 0.000 0.681 130 V HN -0.839 7.298 8.190 -0.088 0.000 0.462 131 I N -1.149 119.395 120.570 -0.044 0.000 2.617 131 I HA -0.261 3.990 4.170 0.134 0.000 0.256 131 I C 1.336 177.449 176.117 -0.007 0.000 1.167 131 I CA 1.623 62.940 61.300 0.030 0.000 1.469 131 I CB 0.155 38.152 38.000 -0.005 0.000 1.098 131 I HN -0.716 7.439 8.210 -0.064 0.017 0.436 132 E N -0.541 119.626 120.200 -0.056 0.000 2.274 132 E HA -0.186 4.148 4.350 -0.026 0.000 0.194 132 E C 1.761 178.330 176.600 -0.051 0.000 0.996 132 E CA 3.108 59.480 56.400 -0.047 0.000 0.840 132 E CB -0.174 29.493 29.700 -0.056 0.000 0.772 132 E HN -0.370 7.815 8.360 -0.082 0.126 0.491 133 L N -8.067 113.096 121.223 -0.100 0.000 2.592 133 L HA 0.258 4.563 4.340 -0.058 0.000 0.227 133 L C 0.754 177.641 176.870 0.028 0.000 1.127 133 L CA 0.840 55.627 54.840 -0.088 0.000 0.884 133 L CB -0.408 41.515 42.059 -0.227 0.000 1.065 133 L HN -1.000 7.101 8.230 -0.160 0.032 0.457 134 T N 0.289 114.897 114.554 0.090 0.000 3.129 134 T HA -0.040 4.451 4.350 0.236 0.000 0.251 134 T C 0.879 175.628 174.700 0.082 0.000 1.117 134 T CA 0.606 62.808 62.100 0.170 0.000 1.034 134 T CB -0.628 68.367 68.868 0.212 0.000 0.968 134 T HN -0.534 7.548 8.240 0.049 0.187 0.526 135 K N 0.689 121.117 120.400 0.046 0.000 2.155 135 K HA -0.068 4.267 4.320 0.026 0.000 0.203 135 K C 0.942 177.557 176.600 0.025 0.000 1.052 135 K CA 2.765 59.068 56.287 0.026 0.000 0.948 135 K CB -0.777 31.729 32.500 0.011 0.000 0.728 135 K HN -0.561 7.628 8.250 0.034 0.081 0.448 136 K N -1.341 119.076 120.400 0.028 0.000 2.437 136 K HA 0.066 4.394 4.320 0.014 0.000 0.198 136 K C 0.020 176.635 176.600 0.026 0.000 1.024 136 K CA 0.151 56.450 56.287 0.021 0.000 1.148 136 K CB -0.555 31.954 32.500 0.015 0.000 0.860 136 K HN -0.375 7.875 8.250 0.034 0.020 0.515 137 A N -0.067 122.777 122.820 0.040 0.000 1.874 137 A HA -0.141 4.197 4.320 0.031 0.000 0.214 137 A C -0.164 177.430 177.584 0.017 0.000 1.189 137 A CA 2.153 54.211 52.037 0.035 0.000 0.615 137 A CB 0.206 19.238 19.000 0.052 0.000 0.830 137 A HN -0.347 7.625 8.150 0.048 0.206 0.443 138 M N 0.000 119.610 119.600 0.016 0.000 2.572 138 M HA 0.000 4.483 4.480 0.006 0.000 0.227 138 M CA 0.000 55.305 55.300 0.009 0.000 0.988 138 M CB 0.000 32.605 32.600 0.009 0.000 1.302 138 M HN 0.000 8.303 8.290 0.022 0.000 0.411