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 2b5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLRQPMPEL TGEKAWLNGE VTREQLIGEK PTLIHFWSIS CHLCKEAMPQ DATA SEQUENCE VNEFRDKYQD QLNVVAVHMP RSEDDLDPGK IKETAAEHDI TQPIFVDSDH DATA SEQUENCE ALTDAFENEY VPAYYVFDKT GQLRHFQAGG SGMKMLEKRV NRVLAETE 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 4.409 4.480 -0.118 0.000 0.227 1 M C 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.417 32.600 -0.306 0.000 1.302 2 K N 2.344 122.695 120.400 -0.082 0.000 2.202 2 K HA 0.040 4.326 4.320 -0.056 0.000 0.264 2 K C -0.232 176.323 176.600 -0.075 0.000 1.010 2 K CA -0.368 55.883 56.287 -0.060 0.000 0.940 2 K CB 0.706 33.188 32.500 -0.029 0.000 0.983 2 K HN 0.091 8.302 8.250 -0.067 0.000 0.475 3 L N 0.951 122.134 121.223 -0.067 0.000 2.474 3 L HA -0.266 4.010 4.340 -0.105 0.000 0.259 3 L C 0.756 177.608 176.870 -0.030 0.000 1.232 3 L CA 1.138 55.937 54.840 -0.068 0.000 0.821 3 L CB 0.055 42.080 42.059 -0.057 0.000 1.108 3 L HN 0.136 8.334 8.230 -0.053 0.000 0.495 4 R N -7.475 113.016 120.500 -0.016 0.000 4.010 4 R HA -0.478 3.931 4.340 0.037 -0.047 0.409 4 R C -0.610 175.723 176.300 0.055 0.000 1.120 4 R CA 1.742 57.857 56.100 0.025 0.000 1.244 4 R CB -2.479 27.833 30.300 0.020 0.000 1.799 4 R HN 0.668 8.812 8.270 -0.039 0.103 0.559 5 Q N -0.139 119.694 119.800 0.054 0.000 2.392 5 Q HA 0.197 4.583 4.340 0.077 0.000 0.262 5 Q C -1.629 174.476 176.000 0.175 0.000 1.003 5 Q CA -1.287 54.572 55.803 0.092 0.000 0.888 5 Q CB 0.278 29.059 28.738 0.072 0.000 1.260 5 Q HN -0.420 7.775 8.270 0.020 0.087 0.435 6 P HA 0.063 4.803 4.420 0.216 -0.191 0.275 6 P C -0.266 177.174 177.300 0.233 0.000 1.228 6 P CA -0.470 62.741 63.100 0.185 0.000 0.786 6 P CB 0.819 32.587 31.700 0.113 0.000 0.927 7 M N 1.187 120.896 119.600 0.181 0.000 2.327 7 M HA 0.075 4.721 4.480 0.278 0.000 0.353 7 M C -1.025 175.333 176.300 0.096 0.000 1.539 7 M CA 0.305 55.651 55.300 0.078 0.000 1.039 7 M CB -1.253 31.150 32.600 -0.329 0.000 1.967 7 M HN 0.245 8.619 8.290 0.140 0.000 0.459 8 P HA 0.062 4.529 4.420 0.078 0.000 0.207 8 P C -0.397 176.910 177.300 0.012 0.000 1.109 8 P CA 0.523 63.681 63.100 0.098 0.000 0.736 8 P CB 0.488 32.286 31.700 0.162 0.000 0.912 9 E N 0.010 120.194 120.200 -0.027 0.000 2.280 9 E HA 0.188 4.491 4.350 -0.078 0.000 0.279 9 E C -0.923 175.598 176.600 -0.132 0.000 1.325 9 E CA -1.182 55.169 56.400 -0.081 0.000 1.486 9 E CB -1.930 27.723 29.700 -0.078 0.000 1.466 9 E HN 0.343 8.694 8.360 -0.015 0.000 0.473 10 L N 3.858 125.014 121.223 -0.112 0.000 2.451 10 L HA -0.008 4.354 4.340 0.037 0.000 0.272 10 L C -0.954 175.661 176.870 -0.425 0.000 1.258 10 L CA 0.123 54.904 54.840 -0.100 0.000 1.132 10 L CB -2.327 39.740 42.059 0.013 0.000 1.361 10 L HN -0.470 7.657 8.230 -0.083 0.053 0.438 11 T N 1.476 115.589 114.554 -0.734 0.000 2.821 11 T HA 0.265 3.981 4.350 -1.056 0.000 0.306 11 T C -2.018 172.063 174.700 -1.032 0.000 1.313 11 T CA -1.569 59.994 62.100 -0.895 0.000 1.012 11 T CB 2.545 71.156 68.868 -0.430 0.000 1.298 11 T HN -0.193 7.705 8.240 -0.525 0.027 0.502 12 G N 1.022 109.382 108.800 -0.733 0.000 2.600 12 G HA2 0.385 4.242 3.960 -0.172 0.000 0.293 12 G HA3 0.385 4.304 3.960 -0.068 0.000 0.293 12 G C -2.413 172.438 174.900 -0.081 0.000 1.408 12 G CA 0.337 45.281 45.100 -0.260 0.000 0.782 12 G HN -0.087 7.835 8.290 -0.613 0.000 0.482 13 E N -2.401 117.825 120.200 0.043 0.000 2.537 13 E HA 0.046 4.483 4.350 0.145 0.000 0.191 13 E C 0.522 177.168 176.600 0.077 0.000 0.987 13 E CA 0.475 56.918 56.400 0.072 0.000 1.607 13 E CB 2.489 32.183 29.700 -0.010 0.000 2.499 13 E HN 0.091 8.488 8.360 0.062 0.000 1.073 14 K N 0.299 120.722 120.400 0.038 0.000 2.057 14 K HA -0.196 4.112 4.320 -0.020 0.000 0.207 14 K C -0.335 176.268 176.600 0.004 0.000 1.049 14 K CA 2.111 58.398 56.287 -0.000 0.000 0.931 14 K CB 0.742 33.224 32.500 -0.030 0.000 0.714 14 K HN -0.278 7.992 8.250 0.032 0.000 0.440 15 A N -5.519 117.334 122.820 0.055 0.000 2.586 15 A HA 0.128 4.385 4.320 -0.106 0.000 0.290 15 A C -3.049 174.660 177.584 0.208 0.000 1.086 15 A CA -0.524 51.515 52.037 0.004 0.000 0.665 15 A CB 1.984 20.951 19.000 -0.055 0.000 1.279 15 A HN -0.585 7.637 8.150 0.121 0.000 0.423 16 W N -4.363 116.976 121.300 0.065 0.000 3.118 16 W HA 0.648 5.482 4.660 0.147 -0.085 0.328 16 W C -2.745 173.828 176.519 0.091 0.000 1.239 16 W CA -1.763 55.651 57.345 0.115 0.000 1.176 16 W CB 3.050 32.596 29.460 0.143 0.000 1.433 16 W HN -0.045 7.949 8.180 -0.310 0.000 0.562 17 L N 2.659 124.148 121.223 0.443 0.000 2.438 17 L HA 0.360 4.794 4.340 0.157 0.000 0.270 17 L C -0.526 176.528 176.870 0.306 0.000 0.972 17 L CA -0.605 54.394 54.840 0.265 0.000 0.831 17 L CB 2.506 44.699 42.059 0.224 0.000 1.273 17 L HN 0.654 9.093 8.230 0.518 0.101 0.405 18 N N 0.728 119.577 118.700 0.248 0.000 2.804 18 N HA -0.370 4.476 4.740 0.176 0.000 0.220 18 N C -0.414 175.268 175.510 0.287 0.000 0.878 18 N CA 1.955 55.138 53.050 0.222 0.000 1.387 18 N CB -0.330 38.262 38.487 0.175 0.000 0.940 18 N HN 0.696 9.188 8.380 0.187 0.000 0.592 19 G N -1.870 107.163 108.800 0.389 0.000 2.322 19 G HA2 -0.025 4.189 3.960 0.423 0.000 0.295 19 G HA3 -0.025 4.031 3.960 0.159 0.000 0.295 19 G C -3.498 171.478 174.900 0.126 0.000 1.369 19 G CA 0.058 45.331 45.100 0.290 0.000 0.821 19 G HN -0.425 7.998 8.290 0.422 0.121 0.536 20 E N -1.927 118.083 120.200 -0.316 0.000 2.408 20 E HA 0.197 4.549 4.350 0.003 0.000 0.275 20 E C -1.900 174.545 176.600 -0.258 0.000 0.935 20 E CA -1.030 55.183 56.400 -0.312 0.000 0.775 20 E CB 2.834 32.102 29.700 -0.720 0.000 1.277 20 E HN -0.164 7.955 8.360 -0.401 0.000 0.455 21 V N 1.423 121.253 119.914 -0.139 0.000 3.167 21 V HA 0.202 4.247 4.120 -0.125 0.000 0.293 21 V C -2.416 173.630 176.094 -0.079 0.000 1.379 21 V CA -0.903 61.345 62.300 -0.086 0.000 1.019 21 V CB 2.579 34.398 31.823 -0.008 0.000 1.115 21 V HN 0.268 8.414 8.190 -0.072 0.000 0.442 22 T N -0.550 113.954 114.554 -0.083 0.000 2.948 22 T HA 0.453 4.737 4.350 -0.111 0.000 0.285 22 T C 1.286 175.959 174.700 -0.045 0.000 1.019 22 T CA -2.036 60.013 62.100 -0.086 0.000 1.013 22 T CB 2.162 70.968 68.868 -0.102 0.000 1.117 22 T HN -0.285 7.909 8.240 -0.076 0.000 0.533 23 R N 1.501 121.972 120.500 -0.048 0.000 2.096 23 R HA -0.406 3.908 4.340 -0.043 0.000 0.240 23 R C 1.564 177.847 176.300 -0.027 0.000 1.139 23 R CA 3.721 59.796 56.100 -0.042 0.000 0.952 23 R CB -0.946 29.324 30.300 -0.050 0.000 0.854 23 R HN 0.691 8.922 8.270 -0.064 0.000 0.436 24 E N -3.619 116.565 120.200 -0.028 0.000 2.472 24 E HA -0.241 4.103 4.350 -0.010 0.000 0.200 24 E C 0.462 177.054 176.600 -0.013 0.000 1.046 24 E CA 1.393 57.783 56.400 -0.018 0.000 0.871 24 E CB -1.590 28.097 29.700 -0.021 0.000 0.806 24 E HN 0.348 8.686 8.360 -0.037 0.000 0.533 25 Q N -2.612 117.178 119.800 -0.017 0.000 2.352 25 Q HA 0.039 4.375 4.340 -0.007 0.000 0.212 25 Q C 0.661 176.664 176.000 0.005 0.000 0.888 25 Q CA 0.758 56.556 55.803 -0.010 0.000 0.934 25 Q CB 0.931 29.656 28.738 -0.022 0.000 1.093 25 Q HN -0.347 7.721 8.270 -0.024 0.187 0.523 26 L N -1.283 119.945 121.223 0.008 0.000 2.185 26 L HA -0.062 4.298 4.340 0.034 0.000 0.198 26 L C -0.597 176.290 176.870 0.029 0.000 1.079 26 L CA 1.347 56.202 54.840 0.025 0.000 0.780 26 L CB 1.885 43.959 42.059 0.025 0.000 0.955 26 L HN -0.381 7.718 8.230 -0.002 0.130 0.462 27 I N -8.013 112.569 120.570 0.020 0.000 2.886 27 I HA -0.033 4.164 4.170 0.046 0.000 0.299 27 I C 0.561 176.695 176.117 0.029 0.000 1.044 27 I CA -0.474 60.844 61.300 0.031 0.000 1.310 27 I CB 0.889 38.905 38.000 0.027 0.000 1.441 27 I HN -0.394 7.820 8.210 0.006 0.000 0.578 28 G N 1.111 109.932 108.800 0.036 0.000 2.380 28 G HA2 -0.239 3.739 3.960 0.031 0.000 0.197 28 G HA3 -0.239 3.736 3.960 0.025 0.000 0.197 28 G C -1.290 173.630 174.900 0.033 0.000 1.001 28 G CA 0.378 45.497 45.100 0.031 0.000 0.668 28 G HN 0.588 8.906 8.290 0.046 0.000 0.483 29 E N 0.043 120.266 120.200 0.039 0.000 2.684 29 E HA 0.169 4.539 4.350 0.033 0.000 0.204 29 E C -1.150 175.478 176.600 0.046 0.000 0.900 29 E CA -0.029 56.394 56.400 0.037 0.000 1.481 29 E CB 2.252 31.971 29.700 0.032 0.000 1.468 29 E HN 0.225 8.549 8.360 0.042 0.061 0.778 30 K N -1.469 118.965 120.400 0.057 0.000 2.477 30 K HA 0.526 4.884 4.320 0.063 0.000 0.255 30 K C -2.504 174.150 176.600 0.090 0.000 0.952 30 K CA -3.293 53.035 56.287 0.068 0.000 0.826 30 K CB 1.178 33.719 32.500 0.068 0.000 1.331 30 K HN -0.365 7.919 8.250 0.057 0.000 0.437 31 P HA -0.057 4.468 4.420 0.156 -0.011 0.272 31 P C -1.136 176.266 177.300 0.170 0.000 1.254 31 P CA -0.083 63.102 63.100 0.141 0.000 0.795 31 P CB 0.772 32.547 31.700 0.125 0.000 1.022 32 T N -1.507 113.190 114.554 0.238 0.000 2.916 32 T HA 0.530 5.196 4.350 0.228 -0.179 0.305 32 T C -1.921 172.998 174.700 0.366 0.000 1.119 32 T CA -0.123 62.139 62.100 0.270 0.000 1.008 32 T CB 3.978 72.976 68.868 0.215 0.000 1.129 32 T HN 0.483 8.892 8.240 0.282 0.000 0.480 33 L N 5.991 127.432 121.223 0.362 0.000 2.313 33 L HA 0.658 5.398 4.340 0.413 -0.152 0.283 33 L C -2.589 174.526 176.870 0.410 0.000 1.013 33 L CA -1.563 53.511 54.840 0.389 0.000 0.816 33 L CB 3.158 45.411 42.059 0.325 0.000 1.236 33 L HN 0.704 9.130 8.230 0.327 0.000 0.419 34 I N 4.906 125.774 120.570 0.497 0.000 2.377 34 I HA 0.600 5.176 4.170 0.333 -0.206 0.293 34 I C -1.615 174.797 176.117 0.492 0.000 0.987 34 I CA -1.523 60.041 61.300 0.441 0.000 1.185 34 I CB 1.607 39.891 38.000 0.472 0.000 1.341 34 I HN 0.873 9.440 8.210 0.595 0.000 0.455 35 H N 2.884 122.174 119.070 0.366 0.000 2.768 35 H HA 0.717 5.603 4.556 0.348 -0.121 0.371 35 H C -1.699 174.001 175.328 0.620 0.000 1.151 35 H CA -2.692 53.597 56.048 0.401 0.000 1.165 35 H CB 3.312 33.291 29.762 0.361 0.000 1.722 35 H HN 0.095 8.493 8.280 0.197 0.000 0.543 36 F N 0.430 120.587 119.950 0.345 0.000 2.458 36 F HA 0.959 5.813 4.527 0.159 -0.231 0.336 36 F C -0.764 175.237 175.800 0.334 0.000 1.114 36 F CA -3.262 54.884 58.000 0.243 0.000 0.987 36 F CB 2.491 41.617 39.000 0.209 0.000 1.130 36 F HN 0.672 9.194 8.300 0.548 0.106 0.458 37 W N -1.131 120.212 121.300 0.070 0.000 3.042 37 W HA 0.549 5.244 4.660 0.059 0.000 0.342 37 W C -2.774 173.500 176.519 -0.408 0.000 1.240 37 W CA -1.855 55.481 57.345 -0.016 0.000 1.166 37 W CB 3.411 32.966 29.460 0.159 0.000 1.469 37 W HN 0.498 8.756 8.180 0.130 0.000 0.579 38 S N -1.132 114.375 115.700 -0.323 0.000 2.566 38 S HA 0.362 4.055 4.470 -1.295 0.000 0.273 38 S C 0.627 175.234 174.600 0.012 0.000 1.157 38 S CA -0.716 57.178 58.200 -0.510 0.000 0.938 38 S CB 3.276 66.349 63.200 -0.212 0.000 1.087 38 S HN -0.270 8.142 8.310 0.169 0.000 0.474 39 I N -0.889 119.787 120.570 0.177 0.000 3.334 39 I HA -0.121 4.274 4.170 0.375 0.000 0.282 39 I C -0.169 176.053 176.117 0.175 0.000 1.313 39 I CA 1.342 62.796 61.300 0.258 0.000 1.396 39 I CB -0.648 37.482 38.000 0.216 0.000 1.054 39 I HN 0.001 8.436 8.210 0.374 0.000 0.495 40 S N -1.388 114.382 115.700 0.117 0.000 2.548 40 S HA 0.010 4.539 4.470 0.099 0.000 0.215 40 S C -0.631 174.035 174.600 0.110 0.000 0.976 40 S CA 1.672 59.929 58.200 0.095 0.000 0.908 40 S CB 0.439 63.673 63.200 0.057 0.000 0.781 40 S HN -0.473 7.820 8.310 0.084 0.066 0.519 41 C N 2.266 121.644 119.300 0.130 0.000 2.329 41 C HA 0.195 4.737 4.460 0.136 0.000 0.329 41 C C 0.030 175.127 174.990 0.179 0.000 1.275 41 C CA -0.407 58.697 59.018 0.144 0.000 1.726 41 C CB 2.526 30.343 27.740 0.127 0.000 2.291 41 C HN -0.812 7.455 8.230 0.140 0.047 0.514 42 H N 6.785 125.908 119.070 0.089 0.000 2.352 42 H HA -0.379 4.231 4.556 0.090 0.000 0.299 42 H C 1.022 176.402 175.328 0.087 0.000 1.097 42 H CA 4.073 60.172 56.048 0.084 0.000 1.311 42 H CB 0.215 30.016 29.762 0.064 0.000 1.377 42 H HN 0.735 9.177 8.280 0.270 0.000 0.504 43 L N -2.591 118.731 121.223 0.165 0.000 2.201 43 L HA -0.232 4.134 4.340 0.044 0.000 0.212 43 L C 1.563 178.485 176.870 0.086 0.000 1.105 43 L CA 2.644 57.548 54.840 0.106 0.000 0.775 43 L CB -0.443 41.709 42.059 0.155 0.000 0.913 43 L HN -0.165 8.208 8.230 0.239 0.000 0.440 44 C N -0.622 118.758 119.300 0.134 0.000 2.425 44 C HA -0.470 4.112 4.460 0.204 0.000 0.277 44 C C 1.639 176.678 174.990 0.083 0.000 1.280 44 C CA 5.012 64.140 59.018 0.184 0.000 1.744 44 C CB -0.549 27.371 27.740 0.300 0.000 1.989 44 C HN -0.497 7.718 8.230 0.150 0.106 0.491 45 K N -0.501 119.918 120.400 0.031 0.000 2.280 45 K HA -0.177 4.097 4.320 -0.077 0.000 0.202 45 K C 1.308 177.821 176.600 -0.146 0.000 1.047 45 K CA 1.985 58.240 56.287 -0.054 0.000 0.942 45 K CB -0.819 31.670 32.500 -0.017 0.000 0.739 45 K HN -0.543 7.654 8.250 0.051 0.084 0.457 46 E N -2.279 117.835 120.200 -0.143 0.000 2.140 46 E HA -0.063 4.211 4.350 -0.126 0.000 0.191 46 E C 1.346 177.881 176.600 -0.109 0.000 0.973 46 E CA 1.624 57.949 56.400 -0.125 0.000 0.829 46 E CB -0.224 29.411 29.700 -0.109 0.000 0.781 46 E HN -0.807 7.341 8.360 -0.127 0.136 0.466 47 A N 0.717 123.489 122.820 -0.080 0.000 1.902 47 A HA -0.253 3.986 4.320 -0.135 0.000 0.217 47 A C 2.241 179.704 177.584 -0.202 0.000 1.181 47 A CA 3.070 55.042 52.037 -0.108 0.000 0.623 47 A CB -0.671 18.339 19.000 0.016 0.000 0.818 47 A HN 0.338 8.397 8.150 -0.032 0.072 0.443 48 M N -1.993 117.449 119.600 -0.264 0.000 2.073 48 M HA -0.313 3.921 4.480 -0.409 0.000 0.258 48 M C -1.096 175.026 176.300 -0.297 0.000 1.070 48 M CA 4.040 59.086 55.300 -0.424 0.000 1.103 48 M CB -2.922 29.147 32.600 -0.885 0.000 1.321 48 M HN 0.224 8.386 8.290 -0.214 0.000 0.405 49 P HA -0.101 4.292 4.420 -0.045 0.000 0.219 49 P C 1.928 179.189 177.300 -0.064 0.000 1.150 49 P CA 2.653 65.701 63.100 -0.087 0.000 0.814 49 P CB -0.487 31.187 31.700 -0.044 0.000 0.787 50 Q N -1.629 118.116 119.800 -0.092 0.000 2.119 50 Q HA -0.241 4.088 4.340 -0.018 0.000 0.201 50 Q C 2.544 178.518 176.000 -0.042 0.000 0.972 50 Q CA 3.449 59.214 55.803 -0.064 0.000 0.847 50 Q CB -0.562 28.114 28.738 -0.104 0.000 0.903 50 Q HN -0.682 7.497 8.270 -0.126 0.015 0.433 51 V N -0.492 119.342 119.914 -0.133 0.000 2.407 51 V HA -0.448 3.610 4.120 -0.104 0.000 0.248 51 V C 1.696 177.817 176.094 0.046 0.000 1.055 51 V CA 4.146 66.377 62.300 -0.115 0.000 1.049 51 V CB -0.816 30.824 31.823 -0.304 0.000 0.662 51 V HN 0.551 8.441 8.190 -0.195 0.182 0.455 52 N N -0.091 118.615 118.700 0.009 0.000 2.084 52 N HA -0.313 4.458 4.740 0.051 0.000 0.190 52 N C 1.994 177.538 175.510 0.057 0.000 1.030 52 N CA 3.258 56.331 53.050 0.039 0.000 0.849 52 N CB 0.195 38.698 38.487 0.026 0.000 1.012 52 N HN -0.417 7.850 8.380 -0.043 0.087 0.423 53 E N -0.592 119.641 120.200 0.056 0.000 2.152 53 E HA -0.314 4.041 4.350 0.010 0.000 0.192 53 E C 1.772 178.417 176.600 0.075 0.000 0.983 53 E CA 2.452 58.877 56.400 0.043 0.000 0.818 53 E CB -0.445 29.273 29.700 0.029 0.000 0.758 53 E HN -0.539 7.847 8.360 0.043 0.000 0.467 54 F N 3.301 123.265 119.950 0.023 0.000 2.102 54 F HA -0.440 4.240 4.527 0.256 0.000 0.298 54 F C 1.247 177.138 175.800 0.151 0.000 1.105 54 F CA 3.713 61.794 58.000 0.135 0.000 1.239 54 F CB 0.484 39.515 39.000 0.052 0.000 0.991 54 F HN 0.263 8.722 8.300 0.265 0.000 0.474 55 R N -0.439 120.178 120.500 0.196 0.000 2.094 55 R HA -0.573 3.827 4.340 0.100 0.000 0.239 55 R C 1.663 177.934 176.300 -0.047 0.000 1.137 55 R CA 4.151 60.307 56.100 0.093 0.000 0.943 55 R CB -0.497 29.890 30.300 0.144 0.000 0.850 55 R HN 0.361 8.706 8.270 0.311 0.112 0.433 56 D N -1.523 118.846 120.400 -0.052 0.000 2.104 56 D HA -0.265 4.334 4.640 -0.067 0.000 0.194 56 D C 1.945 178.119 176.300 -0.210 0.000 0.994 56 D CA 3.191 57.134 54.000 -0.096 0.000 0.830 56 D CB -0.104 40.654 40.800 -0.069 0.000 0.959 56 D HN -0.483 7.883 8.370 -0.008 0.000 0.452 57 K N -2.324 117.872 120.400 -0.340 0.000 2.147 57 K HA -0.258 3.766 4.320 -0.493 0.000 0.205 57 K C 1.879 177.934 176.600 -0.909 0.000 1.049 57 K CA 2.614 58.501 56.287 -0.667 0.000 0.936 57 K CB 0.432 32.399 32.500 -0.887 0.000 0.722 57 K HN -0.115 7.983 8.250 -0.254 0.000 0.446 58 Y N -4.370 115.715 120.300 -0.358 0.000 2.471 58 Y HA 0.234 4.630 4.550 -0.257 0.000 0.249 58 Y C 0.685 176.454 175.900 -0.217 0.000 1.116 58 Y CA -0.192 57.686 58.100 -0.370 0.000 1.240 58 Y CB 0.351 38.379 38.460 -0.721 0.000 1.251 58 Y HN -0.235 7.746 8.280 -0.472 0.016 0.527 59 Q N 1.190 120.945 119.800 -0.074 0.000 2.234 59 Q HA -0.326 4.195 4.340 0.033 -0.161 0.206 59 Q C 1.283 177.285 176.000 0.003 0.000 0.980 59 Q CA 2.311 58.111 55.803 -0.006 0.000 0.869 59 Q CB -1.008 27.731 28.738 0.002 0.000 0.912 59 Q HN 0.006 8.200 8.270 -0.126 0.000 0.436 60 D N -3.803 116.583 120.400 -0.024 0.000 2.347 60 D HA -0.118 4.521 4.640 -0.001 0.000 0.213 60 D C 0.965 177.272 176.300 0.011 0.000 0.985 60 D CA 1.113 55.106 54.000 -0.012 0.000 0.879 60 D CB -0.033 40.746 40.800 -0.036 0.000 0.919 60 D HN 0.224 8.530 8.370 -0.063 0.026 0.526 61 Q N -3.507 116.312 119.800 0.032 0.000 2.254 61 Q HA 0.095 4.463 4.340 0.047 0.000 0.259 61 Q C -1.026 175.022 176.000 0.080 0.000 0.815 61 Q CA 0.082 55.922 55.803 0.061 0.000 0.961 61 Q CB 3.367 32.162 28.738 0.095 0.000 1.140 61 Q HN -0.100 7.999 8.270 0.029 0.189 0.502 62 L N -2.351 118.926 121.223 0.089 0.000 2.505 62 L HA 0.398 4.952 4.340 0.110 -0.148 0.259 62 L C -3.015 173.929 176.870 0.124 0.000 0.952 62 L CA -0.484 54.423 54.840 0.112 0.000 0.840 62 L CB 3.737 45.868 42.059 0.120 0.000 1.358 62 L HN -0.207 8.071 8.230 0.079 0.000 0.409 63 N N 3.316 122.101 118.700 0.141 0.000 2.525 63 N HA 0.106 4.920 4.740 0.123 0.000 0.271 63 N C -1.606 174.031 175.510 0.212 0.000 1.194 63 N CA -0.198 52.940 53.050 0.147 0.000 0.964 63 N CB 1.128 39.691 38.487 0.126 0.000 1.126 63 N HN 0.382 8.740 8.380 0.144 0.108 0.452 64 V N 0.091 120.133 119.914 0.214 0.000 2.735 64 V HA 0.727 5.208 4.120 0.333 -0.161 0.310 64 V C -1.376 174.848 176.094 0.216 0.000 1.061 64 V CA -1.897 60.570 62.300 0.279 0.000 0.913 64 V CB 2.461 34.483 31.823 0.331 0.000 1.005 64 V HN 0.086 8.378 8.190 0.170 0.000 0.428 65 V N 2.564 122.608 119.914 0.216 0.000 3.178 65 V HA 0.595 4.960 4.120 0.114 -0.176 0.302 65 V C -2.565 173.541 176.094 0.020 0.000 1.262 65 V CA -2.761 59.612 62.300 0.121 0.000 1.030 65 V CB 4.209 36.106 31.823 0.123 0.000 1.074 65 V HN 0.158 8.516 8.190 0.279 0.000 0.438 66 A N 3.501 126.225 122.820 -0.159 0.000 2.527 66 A HA 0.918 5.160 4.320 -0.398 -0.160 0.293 66 A C -2.375 174.983 177.584 -0.377 0.000 1.117 66 A CA -1.885 49.946 52.037 -0.345 0.000 0.723 66 A CB 3.942 22.639 19.000 -0.505 0.000 1.313 66 A HN 0.164 8.234 8.150 -0.132 0.000 0.411 67 V N -1.040 118.754 119.914 -0.201 0.000 2.569 67 V HA 0.531 4.433 4.120 -0.678 -0.189 0.301 67 V C -1.366 174.592 176.094 -0.227 0.000 1.044 67 V CA -1.533 60.508 62.300 -0.431 0.000 0.874 67 V CB 2.909 34.357 31.823 -0.626 0.000 1.002 67 V HN 0.304 8.517 8.190 0.038 0.000 0.424 68 H N 8.108 126.971 119.070 -0.343 0.000 2.646 68 H HA 0.218 4.425 4.556 -0.857 -0.166 0.325 68 H C -0.893 174.206 175.328 -0.381 0.000 1.075 68 H CA -0.057 55.658 56.048 -0.556 0.000 1.421 68 H CB 1.924 31.333 29.762 -0.588 0.000 1.461 68 H HN 0.492 8.712 8.280 -0.100 0.000 0.525 69 M N 6.453 125.713 119.600 -0.567 0.000 2.063 69 M HA 0.495 4.813 4.480 -0.270 0.000 0.348 69 M C -2.588 173.578 176.300 -0.225 0.000 1.180 69 M CA -3.027 52.065 55.300 -0.347 0.000 1.059 69 M CB 1.954 34.355 32.600 -0.332 0.000 1.544 69 M HN 0.701 8.441 8.290 -0.916 0.000 0.447 70 P HA 0.048 4.654 4.420 0.023 -0.172 0.271 70 P C -1.192 176.082 177.300 -0.044 0.000 1.233 70 P CA 0.466 63.570 63.100 0.007 0.000 0.764 70 P CB -0.033 31.710 31.700 0.071 0.000 0.825 71 R N 3.400 123.871 120.500 -0.049 0.000 2.650 71 R HA 0.169 4.463 4.340 -0.077 0.000 0.212 71 R C -0.643 175.640 176.300 -0.028 0.000 0.904 71 R CA -0.205 55.859 56.100 -0.060 0.000 1.021 71 R CB 3.375 33.628 30.300 -0.078 0.000 1.519 71 R HN 0.850 9.691 8.270 -0.031 -0.589 0.639 72 S N -1.060 114.633 115.700 -0.012 0.000 2.607 72 S HA 0.263 4.731 4.470 -0.002 0.000 0.273 72 S C -0.770 173.833 174.600 0.005 0.000 1.148 72 S CA -1.290 56.910 58.200 -0.000 0.000 0.833 72 S CB 2.708 65.913 63.200 0.008 0.000 1.130 72 S HN -0.362 8.436 8.310 -0.009 -0.493 0.470 73 E N 1.680 121.884 120.200 0.006 0.000 2.267 73 E HA -0.376 3.975 4.350 0.001 0.000 0.197 73 E C 1.035 177.638 176.600 0.006 0.000 0.998 73 E CA 3.091 59.494 56.400 0.004 0.000 0.830 73 E CB -0.123 29.580 29.700 0.005 0.000 0.751 73 E HN 0.635 8.999 8.360 0.006 0.000 0.491 74 D N -5.078 115.331 120.400 0.015 0.000 2.355 74 D HA -0.113 4.535 4.640 0.014 0.000 0.218 74 D C 0.213 176.525 176.300 0.020 0.000 1.004 74 D CA 1.209 55.222 54.000 0.021 0.000 0.880 74 D CB 0.075 40.896 40.800 0.035 0.000 0.911 74 D HN 0.158 8.503 8.370 0.018 0.036 0.528 75 D N -4.781 115.631 120.400 0.020 0.000 2.520 75 D HA -0.055 4.581 4.640 -0.007 0.000 0.223 75 D C 0.733 177.032 176.300 -0.002 0.000 1.186 75 D CA -0.763 53.252 54.000 0.024 0.000 0.821 75 D CB 1.091 41.954 40.800 0.106 0.000 1.072 75 D HN -0.305 7.908 8.370 0.017 0.167 0.518 76 L N -0.093 121.127 121.223 -0.005 0.000 2.261 76 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 76 L C -1.238 175.614 176.870 -0.030 0.000 1.114 76 L CA 2.280 57.114 54.840 -0.010 0.000 0.777 76 L CB 0.443 42.498 42.059 -0.007 0.000 0.910 76 L HN -0.418 7.812 8.230 0.001 0.000 0.440 77 D N -5.137 115.235 120.400 -0.046 0.000 2.391 77 D HA 0.363 4.973 4.640 -0.051 0.000 0.245 77 D C -1.470 174.777 176.300 -0.089 0.000 1.069 77 D CA -3.314 50.652 54.000 -0.057 0.000 0.831 77 D CB 2.273 43.047 40.800 -0.043 0.000 1.204 77 D HN -0.443 7.838 8.370 -0.046 0.062 0.503 78 P HA 0.058 4.378 4.420 -0.166 0.000 0.225 78 P C 1.075 178.313 177.300 -0.104 0.000 1.156 78 P CA 1.195 64.225 63.100 -0.117 0.000 0.787 78 P CB 0.549 32.192 31.700 -0.096 0.000 0.802 79 G N -0.298 108.454 108.800 -0.079 0.000 2.418 79 G HA2 -0.330 3.591 3.960 -0.064 0.000 0.217 79 G HA3 -0.330 3.597 3.960 -0.054 0.000 0.217 79 G C 1.063 175.928 174.900 -0.059 0.000 1.158 79 G CA 1.958 47.019 45.100 -0.064 0.000 0.771 79 G HN 0.152 8.598 8.290 -0.072 -0.199 0.545 80 K N 1.958 122.320 120.400 -0.064 0.000 2.057 80 K HA -0.307 3.991 4.320 -0.036 0.000 0.207 80 K C 2.348 178.903 176.600 -0.076 0.000 1.049 80 K CA 3.281 59.535 56.287 -0.055 0.000 0.931 80 K CB -0.128 32.344 32.500 -0.047 0.000 0.714 80 K HN -0.830 7.569 8.250 -0.068 -0.189 0.440 81 I N -0.155 120.319 120.570 -0.160 0.000 2.163 81 I HA -0.637 3.368 4.170 -0.275 0.000 0.243 81 I C 1.427 177.514 176.117 -0.049 0.000 1.085 81 I CA 4.584 65.735 61.300 -0.248 0.000 1.347 81 I CB -0.374 37.314 38.000 -0.520 0.000 1.044 81 I HN -0.549 7.490 8.210 -0.173 0.066 0.408 82 K N -0.573 119.801 120.400 -0.043 0.000 2.009 82 K HA -0.405 3.938 4.320 0.039 0.000 0.210 82 K C 2.221 178.832 176.600 0.018 0.000 1.049 82 K CA 3.048 59.336 56.287 0.002 0.000 0.929 82 K CB -0.701 31.780 32.500 -0.031 0.000 0.714 82 K HN 0.058 8.152 8.250 -0.081 0.107 0.440 83 E N -2.303 117.893 120.200 -0.007 0.000 2.072 83 E HA -0.312 4.031 4.350 -0.011 0.000 0.191 83 E C 2.320 178.907 176.600 -0.021 0.000 0.985 83 E CA 3.235 59.627 56.400 -0.013 0.000 0.801 83 E CB -0.019 29.669 29.700 -0.022 0.000 0.750 83 E HN -0.101 8.245 8.360 -0.023 0.000 0.452 84 T N 1.508 116.058 114.554 -0.006 0.000 2.777 84 T HA -0.320 3.933 4.350 -0.162 0.000 0.266 84 T C 1.771 176.458 174.700 -0.021 0.000 1.040 84 T CA 4.273 66.345 62.100 -0.048 0.000 1.141 84 T CB -0.114 68.798 68.868 0.073 0.000 0.868 84 T HN -0.206 8.038 8.240 0.007 0.000 0.444 85 A N 1.511 124.446 122.820 0.192 0.000 1.908 85 A HA -0.315 4.226 4.320 0.369 0.000 0.218 85 A C 1.422 179.077 177.584 0.120 0.000 1.181 85 A CA 3.028 55.221 52.037 0.260 0.000 0.627 85 A CB -0.716 18.471 19.000 0.310 0.000 0.818 85 A HN 0.221 8.486 8.150 0.191 0.000 0.445 86 A N -2.659 120.197 122.820 0.060 0.000 1.940 86 A HA -0.330 4.022 4.320 0.054 0.000 0.219 86 A C 2.764 180.354 177.584 0.009 0.000 1.176 86 A CA 2.714 54.772 52.037 0.034 0.000 0.631 86 A CB -0.669 18.341 19.000 0.017 0.000 0.814 86 A HN -0.157 8.027 8.150 0.057 0.000 0.446 87 E N -2.123 118.042 120.200 -0.057 0.000 2.208 87 E HA -0.197 4.132 4.350 -0.034 0.000 0.193 87 E C 1.741 178.327 176.600 -0.025 0.000 0.988 87 E CA 2.028 58.376 56.400 -0.087 0.000 0.828 87 E CB -0.144 29.446 29.700 -0.184 0.000 0.763 87 E HN -0.533 7.763 8.360 -0.091 0.009 0.478 88 H N -3.588 115.508 119.070 0.043 0.000 2.547 88 H HA 0.162 4.729 4.556 0.018 0.000 0.266 88 H C -0.677 174.654 175.328 0.006 0.000 0.988 88 H CA -0.632 55.427 56.048 0.019 0.000 1.147 88 H CB -0.286 29.478 29.762 0.004 0.000 1.365 88 H HN -0.676 7.487 8.280 -0.031 0.098 0.589 89 D N -3.504 116.968 120.400 0.120 0.000 2.882 89 D HA -0.402 4.279 4.640 0.068 0.000 0.229 89 D C -1.635 174.708 176.300 0.072 0.000 1.167 89 D CA 1.127 55.173 54.000 0.078 0.000 0.759 89 D CB -1.039 39.796 40.800 0.059 0.000 1.088 89 D HN -0.648 7.711 8.370 0.100 0.070 0.425 90 I N -7.115 113.502 120.570 0.077 0.000 2.452 90 I HA 0.014 4.214 4.170 0.050 0.000 0.287 90 I C -0.874 175.293 176.117 0.083 0.000 1.079 90 I CA 0.963 62.296 61.300 0.054 0.000 1.387 90 I CB -0.140 37.848 38.000 -0.021 0.000 1.404 90 I HN -0.877 7.367 8.210 0.106 0.029 0.522 91 T N 1.647 116.253 114.554 0.088 0.000 3.058 91 T HA 0.001 4.586 4.350 0.104 -0.173 0.278 91 T C 0.036 174.803 174.700 0.111 0.000 0.974 91 T CA -0.778 61.380 62.100 0.096 0.000 0.893 91 T CB 0.812 69.726 68.868 0.077 0.000 1.138 91 T HN 0.091 8.382 8.240 0.085 0.000 0.529 92 Q N 2.461 122.335 119.800 0.123 0.000 2.474 92 Q HA -0.034 4.382 4.340 0.127 0.000 0.256 92 Q C -1.699 174.388 176.000 0.145 0.000 1.048 92 Q CA -0.956 54.929 55.803 0.137 0.000 0.922 92 Q CB -1.596 27.242 28.738 0.168 0.000 1.288 92 Q HN -0.449 7.894 8.270 0.121 0.000 0.484 93 P HA 0.008 4.758 4.420 0.200 -0.210 0.266 93 P C -1.492 175.901 177.300 0.155 0.000 1.195 93 P CA 0.042 63.243 63.100 0.168 0.000 0.768 93 P CB 0.654 32.443 31.700 0.147 0.000 0.838 94 I N -0.262 120.432 120.570 0.205 0.000 2.769 94 I HA 0.671 5.024 4.170 -0.050 -0.214 0.298 94 I C -1.413 174.857 176.117 0.256 0.000 1.128 94 I CA -1.264 60.120 61.300 0.141 0.000 1.031 94 I CB 4.418 42.581 38.000 0.271 0.000 1.235 94 I HN -0.020 8.359 8.210 0.283 0.000 0.423 95 F N 1.217 121.281 119.950 0.191 0.000 2.629 95 F HA 0.786 5.581 4.527 0.256 -0.114 0.316 95 F C -2.605 173.253 175.800 0.096 0.000 1.081 95 F CA -2.602 55.498 58.000 0.166 0.000 0.954 95 F CB 3.083 42.139 39.000 0.093 0.000 1.337 95 F HN 0.143 8.128 8.300 -0.525 0.000 0.474 96 V N -2.165 117.949 119.914 0.333 0.000 2.656 96 V HA 0.396 4.583 4.120 0.113 0.000 0.307 96 V C -1.756 174.424 176.094 0.144 0.000 1.051 96 V CA -1.192 61.204 62.300 0.160 0.000 0.893 96 V CB 3.248 35.107 31.823 0.061 0.000 0.999 96 V HN 0.624 9.046 8.190 0.386 0.000 0.426 97 D N 4.057 124.493 120.400 0.059 0.000 2.686 97 D HA 0.311 4.932 4.640 -0.032 0.000 0.249 97 D C -0.406 175.751 176.300 -0.238 0.000 1.260 97 D CA -1.273 52.705 54.000 -0.037 0.000 0.910 97 D CB 2.160 42.957 40.800 -0.004 0.000 1.323 97 D HN 0.335 8.734 8.370 0.047 0.000 0.561 98 S N 4.331 119.869 115.700 -0.271 0.000 2.461 98 S HA -0.206 3.940 4.470 -0.540 0.000 0.228 98 S C 0.654 174.922 174.600 -0.554 0.000 1.005 98 S CA 1.803 59.751 58.200 -0.419 0.000 0.942 98 S CB 0.156 63.232 63.200 -0.207 0.000 0.776 98 S HN 0.338 8.550 8.310 -0.164 0.000 0.514 99 D N 0.318 120.509 120.400 -0.347 0.000 2.323 99 D HA -0.094 4.435 4.640 -0.186 0.000 0.209 99 D C -0.831 175.379 176.300 -0.150 0.000 0.973 99 D CA 0.343 54.211 54.000 -0.219 0.000 0.874 99 D CB 0.615 41.341 40.800 -0.124 0.000 0.930 99 D HN -0.575 7.909 8.370 -0.256 -0.268 0.521 100 H N -5.812 113.213 119.070 -0.076 0.000 2.604 100 H HA -0.369 4.114 4.556 -0.121 0.000 0.321 100 H C -0.626 174.641 175.328 -0.101 0.000 1.132 100 H CA 0.477 56.463 56.048 -0.102 0.000 1.129 100 H CB -3.187 26.513 29.762 -0.103 0.000 1.526 100 H HN -0.077 7.966 8.280 -0.368 0.016 0.415 101 A N -1.463 121.343 122.820 -0.024 0.000 1.940 101 A HA -0.304 3.996 4.320 -0.033 0.000 0.219 101 A C 1.360 178.902 177.584 -0.069 0.000 1.176 101 A CA 2.919 54.925 52.037 -0.052 0.000 0.631 101 A CB 0.092 19.037 19.000 -0.092 0.000 0.814 101 A HN 0.272 8.822 8.150 -0.055 -0.433 0.446 102 L N -3.485 117.664 121.223 -0.123 0.000 2.141 102 L HA -0.247 3.942 4.340 -0.251 0.000 0.209 102 L C 1.719 178.520 176.870 -0.114 0.000 1.094 102 L CA 3.149 57.846 54.840 -0.238 0.000 0.763 102 L CB -0.570 41.230 42.059 -0.433 0.000 0.908 102 L HN 0.220 8.384 8.230 -0.110 0.000 0.437 103 T N -1.302 113.209 114.554 -0.071 0.000 3.007 103 T HA -0.318 4.108 4.350 0.001 -0.075 0.270 103 T C 1.249 175.960 174.700 0.019 0.000 1.107 103 T CA 4.328 66.410 62.100 -0.030 0.000 1.118 103 T CB -0.703 68.103 68.868 -0.103 0.000 0.889 103 T HN -0.534 7.568 8.240 -0.073 0.094 0.506 104 D N 1.344 121.757 120.400 0.023 0.000 2.224 104 D HA -0.116 4.544 4.640 0.033 0.000 0.205 104 D C 0.231 176.574 176.300 0.071 0.000 0.965 104 D CA 2.147 56.169 54.000 0.037 0.000 0.852 104 D CB 0.205 41.018 40.800 0.021 0.000 0.947 104 D HN -0.463 7.752 8.370 0.005 0.157 0.494 105 A N -1.904 120.983 122.820 0.113 0.000 1.969 105 A HA -0.146 4.260 4.320 0.144 0.000 0.205 105 A C 1.059 178.837 177.584 0.324 0.000 1.364 105 A CA 1.956 54.111 52.037 0.196 0.000 0.756 105 A CB 0.804 19.932 19.000 0.213 0.000 0.988 105 A HN -0.669 7.382 8.150 0.081 0.148 0.490 106 F N -3.363 116.614 119.950 0.046 0.000 2.416 106 F HA -0.042 4.493 4.527 0.012 0.000 0.296 106 F C 0.569 176.413 175.800 0.074 0.000 1.099 106 F CA -0.697 57.330 58.000 0.045 0.000 1.427 106 F CB 0.696 39.738 39.000 0.070 0.000 1.079 106 F HN -0.042 8.403 8.300 0.416 0.104 0.536 107 E N -2.556 117.783 120.200 0.231 0.000 2.320 107 E HA -0.470 4.119 4.350 0.061 -0.203 0.234 107 E C -0.771 175.879 176.600 0.083 0.000 1.183 107 E CA 0.221 56.692 56.400 0.119 0.000 0.713 107 E CB -1.622 28.135 29.700 0.094 0.000 1.226 107 E HN -0.445 8.006 8.360 0.213 0.036 0.382 108 N N -0.596 118.110 118.700 0.011 0.000 2.223 108 N HA -0.280 3.846 4.740 -1.023 0.000 0.271 108 N C -1.142 174.079 175.510 -0.482 0.000 1.315 108 N CA 1.742 54.537 53.050 -0.425 0.000 0.835 108 N CB 0.343 38.674 38.487 -0.259 0.000 1.066 108 N HN -0.084 8.367 8.380 0.119 0.000 0.486 109 E N 4.040 123.804 120.200 -0.726 0.000 3.640 109 E HA 0.142 4.334 4.350 -0.265 0.000 0.157 109 E C -2.304 174.220 176.600 -0.127 0.000 0.974 109 E CA -0.205 56.025 56.400 -0.283 0.000 1.465 109 E CB 0.678 30.336 29.700 -0.069 0.000 1.098 109 E HN 0.155 7.535 8.360 -1.632 0.000 0.414 110 Y N -3.932 116.431 120.300 0.105 0.000 2.552 110 Y HA 0.299 4.899 4.550 0.084 0.000 0.337 110 Y C -2.235 173.745 175.900 0.133 0.000 1.094 110 Y CA -1.889 56.282 58.100 0.118 0.000 1.028 110 Y CB 2.039 40.594 38.460 0.159 0.000 1.321 110 Y HN -0.493 7.325 8.280 -0.771 0.000 0.456 111 V N -2.379 117.693 119.914 0.263 0.000 3.098 111 V HA 0.255 4.536 4.120 0.270 0.000 0.294 111 V C -2.429 173.750 176.094 0.141 0.000 1.351 111 V CA -2.585 59.835 62.300 0.200 0.000 0.999 111 V CB 1.232 33.120 31.823 0.108 0.000 1.104 111 V HN 0.041 8.370 8.190 0.233 0.000 0.438 112 P HA 0.128 4.822 4.420 0.185 -0.163 0.272 112 P C -1.549 175.626 177.300 -0.210 0.000 1.223 112 P CA -0.227 62.916 63.100 0.071 0.000 0.784 112 P CB 1.001 32.790 31.700 0.149 0.000 0.923 113 A N -0.960 121.652 122.820 -0.346 0.000 2.609 113 A HA 0.527 4.263 4.320 -1.135 -0.097 0.291 113 A C -2.465 174.780 177.584 -0.566 0.000 1.096 113 A CA -0.372 51.305 52.037 -0.600 0.000 0.684 113 A CB 4.093 23.177 19.000 0.140 0.000 1.282 113 A HN -0.001 8.106 8.150 -0.072 0.000 0.412 114 Y N -4.557 115.832 120.300 0.148 0.000 2.470 114 Y HA 0.606 5.449 4.550 0.258 -0.139 0.341 114 Y C -1.830 174.058 175.900 -0.020 0.000 1.021 114 Y CA -2.100 56.068 58.100 0.113 0.000 1.025 114 Y CB 3.021 41.453 38.460 -0.047 0.000 1.266 114 Y HN 0.694 8.748 8.280 -0.377 0.000 0.448 115 Y N -0.077 120.326 120.300 0.172 0.000 2.354 115 Y HA 0.419 5.086 4.550 -0.063 -0.155 0.330 115 Y C -1.641 174.289 175.900 0.051 0.000 1.011 115 Y CA -1.347 56.766 58.100 0.022 0.000 1.099 115 Y CB 3.187 41.669 38.460 0.037 0.000 1.179 115 Y HN 0.908 9.492 8.280 0.508 0.000 0.442 116 V N 2.334 122.205 119.914 -0.072 0.000 2.459 116 V HA 0.697 5.153 4.120 0.278 -0.169 0.295 116 V C -1.234 174.785 176.094 -0.125 0.000 1.029 116 V CA -1.691 60.643 62.300 0.057 0.000 0.874 116 V CB 1.839 33.692 31.823 0.051 0.000 0.985 116 V HN 0.837 8.901 8.190 -0.210 0.000 0.438 117 F N 5.309 125.342 119.950 0.138 0.000 2.551 117 F HA 0.538 5.278 4.527 0.110 -0.147 0.316 117 F C -0.655 175.202 175.800 0.095 0.000 1.089 117 F CA -1.623 56.449 58.000 0.120 0.000 0.915 117 F CB 4.129 43.213 39.000 0.140 0.000 1.186 117 F HN 0.944 9.533 8.300 0.482 0.000 0.456 118 D N 0.815 121.363 120.400 0.246 0.000 2.371 118 D HA 0.087 4.807 4.640 0.133 0.000 0.242 118 D C 1.203 177.602 176.300 0.164 0.000 1.218 118 D CA -0.770 53.327 54.000 0.162 0.000 0.945 118 D CB 2.705 43.573 40.800 0.113 0.000 1.137 118 D HN 0.135 8.653 8.370 0.248 0.000 0.464 119 K N 0.061 120.530 120.400 0.114 0.000 2.442 119 K HA -0.254 4.302 4.320 0.103 -0.175 0.198 119 K C 0.873 177.523 176.600 0.084 0.000 1.044 119 K CA 2.395 58.738 56.287 0.094 0.000 0.948 119 K CB -0.676 31.867 32.500 0.071 0.000 0.762 119 K HN 0.517 8.824 8.250 0.096 0.000 0.472 120 T N -4.349 110.259 114.554 0.090 0.000 3.081 120 T HA -0.003 4.384 4.350 0.061 0.000 0.250 120 T C 1.181 175.938 174.700 0.095 0.000 1.100 120 T CA 0.411 62.558 62.100 0.078 0.000 1.038 120 T CB 0.176 69.085 68.868 0.069 0.000 0.962 120 T HN -0.196 8.420 8.240 0.100 -0.315 0.516 121 G N 3.133 112.016 108.800 0.139 0.000 2.131 121 G HA2 -0.376 3.719 3.960 0.162 0.000 0.223 121 G HA3 -0.376 3.628 3.960 0.073 0.000 0.223 121 G C -1.774 173.321 174.900 0.324 0.000 0.990 121 G CA -0.168 45.029 45.100 0.161 0.000 0.671 121 G HN 0.341 8.540 8.290 0.158 0.185 0.521 122 Q N -1.346 118.629 119.800 0.291 0.000 2.286 122 Q HA 0.189 4.890 4.340 0.281 -0.191 0.257 122 Q C -0.574 175.593 176.000 0.279 0.000 0.941 122 Q CA -1.694 54.270 55.803 0.267 0.000 0.912 122 Q CB 0.943 29.765 28.738 0.140 0.000 1.192 122 Q HN -0.636 7.766 8.270 0.220 0.000 0.410 123 L N 6.185 127.495 121.223 0.145 0.000 2.562 123 L HA -0.138 3.700 4.340 -1.017 -0.108 0.271 123 L C -0.523 176.229 176.870 -0.197 0.000 1.167 123 L CA 0.871 55.487 54.840 -0.372 0.000 0.917 123 L CB 0.171 42.009 42.059 -0.369 0.000 1.187 123 L HN 0.558 8.925 8.230 0.227 0.000 0.482 124 R N 7.996 128.381 120.500 -0.191 0.000 2.175 124 R HA 0.188 4.507 4.340 -0.034 0.000 0.202 124 R C -0.175 176.115 176.300 -0.017 0.000 1.018 124 R CA 0.458 56.521 56.100 -0.061 0.000 1.029 124 R CB 1.166 31.459 30.300 -0.011 0.000 0.959 124 R HN 0.987 8.967 8.270 -0.297 0.112 0.480 125 H N -3.249 115.692 119.070 -0.214 0.000 3.042 125 H HA 0.118 4.570 4.556 -0.173 0.000 0.346 125 H C -2.512 172.655 175.328 -0.268 0.000 1.294 125 H CA -0.187 55.739 56.048 -0.204 0.000 1.141 125 H CB 3.573 33.229 29.762 -0.176 0.000 1.872 125 H HN -0.603 7.574 8.280 -0.171 0.000 0.541 126 F N 2.921 122.258 119.950 -1.021 0.000 2.578 126 F HA 0.984 5.099 4.527 -1.006 -0.191 0.311 126 F C -3.007 172.240 175.800 -0.922 0.000 1.094 126 F CA -1.821 55.534 58.000 -1.075 0.000 0.923 126 F CB 3.644 41.866 39.000 -1.297 0.000 1.230 126 F HN 0.123 7.514 8.300 -1.514 0.000 0.450 127 Q N 4.843 123.887 119.800 -1.260 0.000 2.511 127 Q HA 0.344 3.838 4.340 -1.410 0.000 0.289 127 Q C -2.765 172.778 176.000 -0.760 0.000 1.021 127 Q CA -2.086 53.106 55.803 -1.019 0.000 0.785 127 Q CB 4.980 33.559 28.738 -0.265 0.000 1.472 127 Q HN 0.552 8.355 8.270 -0.780 0.000 0.411 128 A N 0.042 122.545 122.820 -0.528 0.000 2.587 128 A HA 0.419 4.524 4.320 -0.503 -0.088 0.293 128 A C -0.933 176.589 177.584 -0.104 0.000 1.087 128 A CA -0.675 51.171 52.037 -0.318 0.000 0.692 128 A CB 2.414 21.306 19.000 -0.179 0.000 1.291 128 A HN -0.032 7.826 8.150 -0.486 0.000 0.407 129 G N -0.024 108.758 108.800 -0.030 0.000 2.225 129 G HA2 -0.375 3.634 3.960 0.083 0.000 0.267 129 G HA3 -0.375 3.607 3.960 0.036 0.000 0.267 129 G C -0.485 174.474 174.900 0.098 0.000 1.024 129 G CA 0.658 45.792 45.100 0.057 0.000 0.784 129 G HN 0.532 8.757 8.290 -0.109 0.000 0.507 130 G N -2.694 106.222 108.800 0.194 0.000 2.667 130 G HA2 -0.087 3.908 3.960 0.057 0.000 0.250 130 G HA3 -0.087 3.947 3.960 0.123 0.000 0.250 130 G C -0.503 174.449 174.900 0.086 0.000 1.212 130 G CA -1.233 43.940 45.100 0.122 0.000 0.874 130 G HN -0.356 8.115 8.290 0.357 0.033 0.561 131 S N 3.033 118.748 115.700 0.025 0.000 3.024 131 S HA -0.178 4.316 4.470 0.040 0.000 0.316 131 S C 0.607 175.193 174.600 -0.023 0.000 1.197 131 S CA 0.381 58.589 58.200 0.013 0.000 1.097 131 S CB -0.706 62.494 63.200 0.001 0.000 1.471 131 S HN 0.256 8.566 8.310 0.001 0.000 0.543 132 G N 5.008 113.804 108.800 -0.007 0.000 2.652 132 G HA2 -0.490 3.523 3.960 -0.007 0.000 0.318 132 G HA3 -0.490 3.619 3.960 -0.087 -0.202 0.318 132 G C -0.788 174.006 174.900 -0.176 0.000 1.295 132 G CA 1.212 46.278 45.100 -0.057 0.000 0.999 132 G HN -0.114 8.199 8.290 0.039 0.000 0.548 133 M N 2.254 121.666 119.600 -0.313 0.000 2.576 133 M HA 0.063 4.046 4.480 -0.828 0.000 0.322 133 M C 0.412 176.504 176.300 -0.347 0.000 1.184 133 M CA -0.883 54.083 55.300 -0.557 0.000 0.967 133 M CB -0.564 31.612 32.600 -0.706 0.000 1.372 133 M HN 0.116 8.265 8.290 -0.235 0.000 0.509 134 K N 2.364 122.643 120.400 -0.202 0.000 2.097 134 K HA -0.272 3.989 4.320 -0.097 0.000 0.205 134 K C 1.743 178.268 176.600 -0.124 0.000 1.050 134 K CA 3.210 59.424 56.287 -0.121 0.000 0.938 134 K CB -0.295 32.161 32.500 -0.073 0.000 0.718 134 K HN -0.500 7.583 8.250 -0.172 0.063 0.442 135 M N -2.433 117.079 119.600 -0.148 0.000 2.156 135 M HA -0.210 4.205 4.480 -0.108 0.000 0.264 135 M C 1.276 177.468 176.300 -0.180 0.000 1.067 135 M CA 2.035 57.252 55.300 -0.138 0.000 1.131 135 M CB -0.972 31.558 32.600 -0.116 0.000 1.368 135 M HN -0.021 8.176 8.290 -0.156 0.000 0.416 136 L N -0.077 120.982 121.223 -0.273 0.000 2.079 136 L HA -0.390 3.803 4.340 -0.244 0.000 0.210 136 L C 1.181 177.907 176.870 -0.240 0.000 1.081 136 L CA 2.974 57.622 54.840 -0.319 0.000 0.752 136 L CB -0.365 41.336 42.059 -0.596 0.000 0.896 136 L HN -0.237 7.792 8.230 -0.334 0.000 0.433 137 E N -1.440 118.654 120.200 -0.178 0.000 2.097 137 E HA -0.550 3.819 4.350 0.031 0.000 0.196 137 E C 1.669 178.211 176.600 -0.096 0.000 1.000 137 E CA 3.532 59.903 56.400 -0.049 0.000 0.804 137 E CB -0.177 29.554 29.700 0.052 0.000 0.740 137 E HN -0.223 8.004 8.360 -0.207 0.009 0.454 138 K N -2.384 117.956 120.400 -0.099 0.000 2.025 138 K HA -0.220 4.059 4.320 -0.069 0.000 0.207 138 K C 2.554 179.076 176.600 -0.131 0.000 1.049 138 K CA 2.174 58.403 56.287 -0.097 0.000 0.933 138 K CB -0.744 31.700 32.500 -0.095 0.000 0.714 138 K HN -0.242 7.820 8.250 -0.110 0.122 0.438 139 R N 0.028 120.425 120.500 -0.171 0.000 2.096 139 R HA -0.280 3.929 4.340 -0.219 0.000 0.235 139 R C 2.143 178.356 176.300 -0.144 0.000 1.127 139 R CA 2.359 58.336 56.100 -0.205 0.000 0.968 139 R CB -1.096 29.029 30.300 -0.291 0.000 0.861 139 R HN -0.754 7.410 8.270 -0.177 0.000 0.440 140 V N -0.064 119.771 119.914 -0.130 0.000 2.343 140 V HA -0.501 3.585 4.120 -0.057 0.000 0.247 140 V C 1.232 177.238 176.094 -0.146 0.000 1.051 140 V CA 4.559 66.789 62.300 -0.116 0.000 1.036 140 V CB -0.770 30.995 31.823 -0.097 0.000 0.654 140 V HN 0.473 8.577 8.190 -0.142 0.000 0.451 141 N N -0.269 118.335 118.700 -0.160 0.000 2.166 141 N HA -0.338 4.368 4.740 -0.057 0.000 0.186 141 N C 2.414 177.892 175.510 -0.052 0.000 1.019 141 N CA 3.612 56.615 53.050 -0.079 0.000 0.856 141 N CB -0.268 38.199 38.487 -0.033 0.000 0.993 141 N HN -0.329 7.946 8.380 -0.176 0.000 0.426 142 R N 0.352 120.808 120.500 -0.073 0.000 2.073 142 R HA -0.229 4.080 4.340 -0.052 0.000 0.234 142 R C 2.208 178.479 176.300 -0.049 0.000 1.134 142 R CA 2.587 58.647 56.100 -0.068 0.000 0.952 142 R CB -0.404 29.833 30.300 -0.105 0.000 0.850 142 R HN -0.000 8.140 8.270 -0.096 0.072 0.433 143 V N -0.257 119.629 119.914 -0.047 0.000 2.407 143 V HA -0.373 3.740 4.120 -0.011 0.000 0.248 143 V C 2.028 178.125 176.094 0.005 0.000 1.055 143 V CA 3.696 65.988 62.300 -0.013 0.000 1.049 143 V CB -0.472 31.353 31.823 0.004 0.000 0.662 143 V HN 0.167 8.145 8.190 -0.067 0.172 0.455 144 L N -0.162 121.062 121.223 0.001 0.000 2.042 144 L HA -0.385 3.974 4.340 0.032 0.000 0.210 144 L C 2.597 179.476 176.870 0.015 0.000 1.076 144 L CA 3.360 58.212 54.840 0.019 0.000 0.749 144 L CB -1.011 41.066 42.059 0.030 0.000 0.893 144 L HN 0.374 8.592 8.230 -0.020 0.000 0.432 145 A N -5.025 117.797 122.820 0.003 0.000 2.216 145 A HA -0.182 4.142 4.320 0.006 0.000 0.214 145 A C 0.426 178.010 177.584 0.001 0.000 1.160 145 A CA 1.529 53.567 52.037 0.001 0.000 0.725 145 A CB -0.420 18.575 19.000 -0.008 0.000 0.784 145 A HN -0.311 7.766 8.150 -0.006 0.070 0.472 146 E N -3.347 116.855 120.200 0.004 0.000 2.476 146 E HA 0.035 4.388 4.350 0.005 0.000 0.199 146 E C 0.351 176.962 176.600 0.019 0.000 1.021 146 E CA 0.638 57.042 56.400 0.008 0.000 0.907 146 E CB 0.850 30.553 29.700 0.005 0.000 0.974 146 E HN -0.409 7.741 8.360 0.005 0.213 0.489 147 T N -1.079 113.489 114.554 0.024 0.000 3.275 147 T HA 0.189 4.559 4.350 0.033 0.000 0.298 147 T C -1.615 173.103 174.700 0.030 0.000 0.988 147 T CA -0.223 61.897 62.100 0.033 0.000 0.936 147 T CB 1.383 70.279 68.868 0.046 0.000 1.159 147 T HN -0.144 7.927 8.240 0.021 0.181 0.519 148 E N 0.000 120.214 120.200 0.023 0.000 2.725 148 E HA 0.000 4.363 4.350 0.021 0.000 0.291 148 E CA 0.000 56.412 56.400 0.020 0.000 0.976 148 E CB 0.000 29.713 29.700 0.022 0.000 0.812 148 E HN 0.000 8.372 8.360 0.019 0.000 0.440