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 2kdw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDDDGYRPN VGIVICNRQG QVMWARRFGQ HSWQFPQGGI NPGESAEQAM DATA SEQUENCE YRALFEEVGL SRKDVRILAS TRNWLRYKLP KRLVRWDTKP VCIGQKQKWF DATA SEQUENCE LLQLVSGDAE INMQTSSTPE FDGWRWVSYW YPVRQVVSFK RDVYRRVMKE DATA SEQUENCE FASVVMSLQE NTPK 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 4.461 4.480 -0.031 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 I N 4.617 125.159 120.570 -0.047 0.000 2.545 2 I HA 0.391 4.619 4.170 -0.051 -0.089 0.292 2 I C -0.990 175.096 176.117 -0.051 0.000 1.040 2 I CA -2.355 58.912 61.300 -0.054 0.000 1.068 2 I CB 1.566 39.523 38.000 -0.071 0.000 1.251 2 I HN 0.166 8.350 8.210 -0.044 0.000 0.424 3 D N 5.236 125.608 120.400 -0.046 0.000 2.382 3 D HA -0.129 4.468 4.640 -0.071 0.000 0.240 3 D C 1.062 177.351 176.300 -0.019 0.000 1.146 3 D CA -0.059 53.913 54.000 -0.048 0.000 0.897 3 D CB 2.795 43.564 40.800 -0.053 0.000 1.197 3 D HN 0.441 8.688 8.370 -0.028 0.106 0.432 4 D N 2.822 123.210 120.400 -0.020 0.000 2.204 4 D HA -0.318 4.306 4.640 -0.026 0.000 0.189 4 D C 0.466 176.755 176.300 -0.017 0.000 1.006 4 D CA 3.178 57.168 54.000 -0.016 0.000 0.855 4 D CB 0.088 40.883 40.800 -0.009 0.000 0.946 4 D HN 0.359 8.710 8.370 -0.031 0.000 0.448 5 D N -3.019 117.391 120.400 0.018 0.000 2.340 5 D HA -0.064 4.561 4.640 -0.026 0.000 0.220 5 D C 0.320 176.531 176.300 -0.148 0.000 1.039 5 D CA -0.375 53.618 54.000 -0.011 0.000 0.866 5 D CB 0.615 41.470 40.800 0.092 0.000 0.913 5 D HN -0.335 8.078 8.370 0.071 0.000 0.523 6 G N -2.873 105.817 108.800 -0.184 0.000 2.147 6 G HA2 -0.284 3.575 3.960 -0.232 0.000 0.128 6 G HA3 -0.284 3.480 3.960 -0.395 -0.042 0.128 6 G C -1.672 172.953 174.900 -0.459 0.000 1.026 6 G CA -0.186 44.720 45.100 -0.323 0.000 0.693 6 G HN -0.377 7.788 8.290 -0.087 0.073 0.499 7 Y N -0.422 119.811 120.300 -0.112 0.000 2.342 7 Y HA 0.456 5.117 4.550 -0.129 -0.189 0.334 7 Y C -1.438 174.395 175.900 -0.111 0.000 1.067 7 Y CA -0.864 57.167 58.100 -0.114 0.000 1.128 7 Y CB 2.420 40.823 38.460 -0.095 0.000 1.200 7 Y HN -0.787 7.479 8.280 -0.024 0.000 0.464 8 R N 3.113 123.641 120.500 0.048 0.000 2.234 8 R HA 0.426 4.752 4.340 -0.023 0.000 0.324 8 R C -2.165 174.146 176.300 0.018 0.000 1.054 8 R CA -3.314 52.788 56.100 0.002 0.000 0.912 8 R CB 1.391 31.677 30.300 -0.022 0.000 1.030 8 R HN 0.731 9.032 8.270 0.051 0.000 0.455 9 P HA 0.152 4.670 4.420 -0.062 -0.135 0.276 9 P C -1.322 175.994 177.300 0.026 0.000 1.235 9 P CA -0.505 62.561 63.100 -0.057 0.000 0.772 9 P CB 0.558 32.157 31.700 -0.168 0.000 0.871 10 N N 1.284 120.053 118.700 0.114 0.000 2.647 10 N HA 0.788 5.700 4.740 0.066 -0.133 0.266 10 N C -1.601 174.016 175.510 0.178 0.000 1.373 10 N CA -0.470 52.636 53.050 0.093 0.000 0.807 10 N CB 5.241 43.725 38.487 -0.004 0.000 1.513 10 N HN 0.421 8.916 8.380 0.192 0.000 0.505 11 V N -4.433 115.510 119.914 0.048 0.000 2.588 11 V HA 0.806 5.149 4.120 0.031 -0.205 0.304 11 V C -1.148 174.807 176.094 -0.232 0.000 1.042 11 V CA -3.245 59.055 62.300 0.001 0.000 0.877 11 V CB 1.588 33.460 31.823 0.081 0.000 0.996 11 V HN 0.823 9.015 8.190 0.003 0.000 0.425 12 G N 4.430 112.904 108.800 -0.542 0.000 2.335 12 G HA2 0.460 4.078 3.960 -0.570 0.000 0.316 12 G HA3 0.460 3.110 3.960 -2.184 0.000 0.316 12 G C -1.863 172.983 174.900 -0.090 0.000 1.129 12 G CA -1.612 42.991 45.100 -0.827 0.000 0.899 12 G HN 0.020 8.000 8.290 -0.518 0.000 0.448 13 I N 4.899 125.520 120.570 0.086 0.000 2.337 13 I HA 0.149 4.414 4.170 0.159 0.000 0.291 13 I C -0.017 176.302 176.117 0.336 0.000 1.046 13 I CA -2.594 58.813 61.300 0.179 0.000 1.324 13 I CB -1.146 36.916 38.000 0.103 0.000 1.409 13 I HN 0.237 8.480 8.210 0.056 0.000 0.494 14 V N 10.294 130.381 119.914 0.289 0.000 2.222 14 V HA 0.024 4.316 4.120 0.288 0.000 0.253 14 V C -1.182 174.915 176.094 0.006 0.000 1.210 14 V CA -1.505 60.900 62.300 0.174 0.000 1.079 14 V CB -1.407 30.424 31.823 0.013 0.000 1.265 14 V HN 0.947 9.262 8.190 0.207 0.000 0.494 15 I N 6.694 127.274 120.570 0.016 0.000 2.752 15 I HA -0.162 4.101 4.170 -0.120 -0.165 0.289 15 I C -0.437 175.587 176.117 -0.154 0.000 1.197 15 I CA -0.052 61.182 61.300 -0.110 0.000 1.432 15 I CB -1.136 36.755 38.000 -0.183 0.000 1.359 15 I HN -0.245 8.025 8.210 0.099 0.000 0.571 16 C N 7.530 126.715 119.300 -0.191 0.000 2.319 16 C HA 0.326 4.850 4.460 -0.162 -0.161 0.323 16 C C -1.370 173.455 174.990 -0.275 0.000 1.277 16 C CA -1.546 57.361 59.018 -0.185 0.000 1.517 16 C CB 2.615 30.285 27.740 -0.116 0.000 2.206 16 C HN 0.877 8.996 8.230 -0.186 0.000 0.486 17 N N 5.232 123.710 118.700 -0.369 0.000 2.411 17 N HA 0.102 4.570 4.740 -0.453 0.000 0.259 17 N C 0.594 175.979 175.510 -0.209 0.000 1.103 17 N CA -0.430 52.363 53.050 -0.428 0.000 0.954 17 N CB 1.228 39.289 38.487 -0.711 0.000 1.085 17 N HN 0.497 8.701 8.380 -0.293 0.000 0.485 18 R N 4.318 124.725 120.500 -0.156 0.000 2.438 18 R HA -0.299 3.983 4.340 -0.097 0.000 0.227 18 R C 0.586 176.845 176.300 -0.067 0.000 1.153 18 R CA 2.031 58.073 56.100 -0.096 0.000 1.059 18 R CB -1.297 28.960 30.300 -0.072 0.000 0.831 18 R HN 0.456 8.622 8.270 -0.172 0.000 0.487 19 Q N -3.628 116.138 119.800 -0.057 0.000 2.482 19 Q HA -0.108 4.295 4.340 -0.025 -0.079 0.209 19 Q C 0.947 176.925 176.000 -0.037 0.000 0.961 19 Q CA 0.829 56.615 55.803 -0.029 0.000 0.945 19 Q CB 0.410 29.151 28.738 0.003 0.000 1.012 19 Q HN -0.759 7.511 8.270 -0.077 -0.047 0.515 20 G N -2.447 106.319 108.800 -0.056 0.000 2.135 20 G HA2 -0.391 3.509 3.960 -0.100 0.000 0.183 20 G HA3 -0.391 3.530 3.960 -0.064 0.000 0.183 20 G C -1.623 173.267 174.900 -0.018 0.000 1.004 20 G CA -0.201 44.860 45.100 -0.065 0.000 0.677 20 G HN -0.063 8.121 8.290 -0.072 0.062 0.512 21 Q N -2.717 117.081 119.800 -0.004 0.000 2.484 21 Q HA 0.733 5.157 4.340 0.050 -0.053 0.285 21 Q C -1.612 174.392 176.000 0.007 0.000 1.097 21 Q CA -1.362 54.458 55.803 0.029 0.000 0.802 21 Q CB 4.374 33.141 28.738 0.048 0.000 1.444 21 Q HN -0.464 7.780 8.270 -0.044 0.000 0.429 22 V N -4.277 115.639 119.914 0.004 0.000 3.103 22 V HA 0.824 5.052 4.120 -0.058 -0.143 0.318 22 V C -1.068 175.108 176.094 0.137 0.000 1.114 22 V CA -3.451 58.831 62.300 -0.030 0.000 1.020 22 V CB 2.744 34.439 31.823 -0.214 0.000 1.085 22 V HN 0.582 8.765 8.190 -0.012 0.000 0.446 23 M N 2.593 122.282 119.600 0.148 0.000 2.290 23 M HA -0.199 4.571 4.480 0.482 0.000 0.356 23 M C -1.851 174.767 176.300 0.530 0.000 1.448 23 M CA 1.195 56.704 55.300 0.348 0.000 0.993 23 M CB 0.134 32.891 32.600 0.262 0.000 1.934 23 M HN -0.153 8.164 8.290 0.044 0.000 0.461 24 W N 5.458 126.891 121.300 0.222 0.000 3.624 24 W HA 0.098 4.833 4.660 0.124 0.000 0.312 24 W C -3.273 173.340 176.519 0.156 0.000 1.203 24 W CA -0.604 56.808 57.345 0.112 0.000 1.225 24 W CB 3.404 32.839 29.460 -0.041 0.000 1.321 24 W HN -0.371 8.206 8.180 0.662 0.000 0.506 25 A N 4.846 127.596 122.820 -0.117 0.000 2.520 25 A HA 0.355 4.900 4.320 0.252 -0.073 0.298 25 A C -2.834 174.707 177.584 -0.073 0.000 1.051 25 A CA -0.498 51.481 52.037 -0.097 0.000 0.690 25 A CB 4.114 22.760 19.000 -0.591 0.000 1.281 25 A HN 0.585 8.445 8.150 -0.484 0.000 0.402 26 R N 0.737 121.094 120.500 -0.239 0.000 2.491 26 R HA -0.096 3.689 4.340 -0.926 0.000 0.283 26 R C -0.917 175.302 176.300 -0.135 0.000 1.072 26 R CA 0.070 55.804 56.100 -0.610 0.000 1.048 26 R CB 1.570 31.371 30.300 -0.831 0.000 0.983 26 R HN 0.789 8.874 8.270 -0.109 0.120 0.450 27 R N 7.130 127.525 120.500 -0.175 0.000 2.234 27 R HA 0.268 4.862 4.340 0.107 -0.190 0.324 27 R C -0.779 175.424 176.300 -0.162 0.000 1.054 27 R CA -2.189 53.871 56.100 -0.068 0.000 0.912 27 R CB 0.819 31.038 30.300 -0.135 0.000 1.030 27 R HN 0.680 8.627 8.270 -0.344 0.117 0.455 28 F N 7.841 127.636 119.950 -0.259 0.000 2.623 28 F HA -0.357 3.967 4.527 -0.338 0.000 0.383 28 F C 0.336 175.962 175.800 -0.290 0.000 1.077 28 F CA 1.968 59.799 58.000 -0.282 0.000 1.268 28 F CB 0.539 39.428 39.000 -0.185 0.000 1.053 28 F HN 0.188 8.447 8.300 0.134 0.121 0.571 29 G N 6.883 115.215 108.800 -0.779 0.000 2.257 29 G HA2 -0.334 3.450 3.960 -0.295 0.000 0.267 29 G HA3 -0.334 3.233 3.960 -0.655 0.000 0.267 29 G C -0.907 173.868 174.900 -0.207 0.000 0.984 29 G CA 1.112 45.887 45.100 -0.541 0.000 0.626 29 G HN 0.559 8.388 8.290 -0.768 0.000 0.540 30 Q N 0.346 119.959 119.800 -0.311 0.000 2.442 30 Q HA -0.016 4.334 4.340 0.016 0.000 0.228 30 Q C 0.216 176.206 176.000 -0.017 0.000 0.902 30 Q CA 0.193 55.943 55.803 -0.089 0.000 0.933 30 Q CB 1.694 30.355 28.738 -0.129 0.000 1.071 30 Q HN -0.478 7.404 8.270 -0.444 0.122 0.562 31 H N -4.035 114.933 119.070 -0.170 0.000 2.936 31 H HA -0.287 4.126 4.556 -0.239 0.000 0.276 31 H C -1.650 173.529 175.328 -0.249 0.000 1.216 31 H CA 1.585 57.511 56.048 -0.202 0.000 1.132 31 H CB -2.505 27.170 29.762 -0.145 0.000 1.303 31 H HN 0.167 8.010 8.280 -0.729 0.000 0.370 32 S N -3.769 111.780 115.700 -0.252 0.000 2.697 32 S HA 0.306 4.530 4.470 -0.410 0.000 0.289 32 S C -1.672 172.689 174.600 -0.400 0.000 1.149 32 S CA -2.108 55.920 58.200 -0.287 0.000 0.850 32 S CB 3.155 66.325 63.200 -0.049 0.000 1.151 32 S HN -0.899 7.217 8.310 -0.265 0.035 0.491 33 W N -0.192 121.024 121.300 -0.140 0.000 2.183 33 W HA 0.241 4.784 4.660 -0.436 -0.144 0.348 33 W C 0.112 176.348 176.519 -0.471 0.000 1.257 33 W CA -0.239 56.853 57.345 -0.421 0.000 1.324 33 W CB 1.389 30.511 29.460 -0.563 0.000 1.144 33 W HN 0.235 8.473 8.180 0.097 0.000 0.622 34 Q N -0.511 119.010 119.800 -0.465 0.000 2.418 34 Q HA 0.314 4.289 4.340 -0.608 0.000 0.282 34 Q C -1.225 174.515 176.000 -0.432 0.000 1.044 34 Q CA -1.812 53.695 55.803 -0.492 0.000 0.813 34 Q CB 4.689 33.259 28.738 -0.279 0.000 1.428 34 Q HN 0.057 7.973 8.270 -0.590 0.000 0.402 35 F N -0.528 119.621 119.950 0.332 0.000 2.490 35 F HA 0.294 5.316 4.527 0.825 0.000 0.336 35 F C -1.757 174.366 175.800 0.538 0.000 1.178 35 F CA -3.642 54.686 58.000 0.547 0.000 1.301 35 F CB -1.483 37.746 39.000 0.381 0.000 1.175 35 F HN 0.113 7.273 8.300 -1.901 0.000 0.593 36 P HA 0.020 5.018 4.420 0.691 -0.164 0.277 36 P C -1.939 175.525 177.300 0.273 0.000 1.240 36 P CA -0.648 62.819 63.100 0.611 0.000 0.798 36 P CB 0.961 32.958 31.700 0.496 0.000 0.979 37 Q N -3.416 116.443 119.800 0.099 0.000 2.927 37 Q HA 0.041 4.391 4.340 -0.289 -0.182 0.217 37 Q C -1.631 174.354 176.000 -0.024 0.000 1.015 37 Q CA -0.353 55.383 55.803 -0.110 0.000 1.037 37 Q CB 2.517 31.171 28.738 -0.139 0.000 2.023 37 Q HN -0.235 8.611 8.270 0.171 -0.473 0.513 38 G N -0.321 108.452 108.800 -0.046 0.000 2.682 38 G HA2 0.346 4.301 3.960 -0.009 0.000 0.300 38 G HA3 0.346 4.305 3.960 -0.002 0.000 0.300 38 G C -1.759 173.140 174.900 -0.000 0.000 1.391 38 G CA -0.819 44.274 45.100 -0.011 0.000 0.990 38 G HN 0.538 8.775 8.290 -0.088 0.000 0.501 39 G N 0.837 109.642 108.800 0.009 0.000 2.594 39 G HA2 0.294 4.407 3.960 0.016 0.000 0.243 39 G HA3 0.294 4.260 3.960 0.011 0.000 0.243 39 G C -0.346 174.574 174.900 0.033 0.000 1.229 39 G CA -0.568 44.542 45.100 0.017 0.000 0.843 39 G HN 0.231 8.525 8.290 0.006 0.000 0.578 40 I N 1.425 122.017 120.570 0.037 0.000 2.428 40 I HA -0.103 4.104 4.170 0.061 0.000 0.289 40 I C -0.644 175.489 176.117 0.026 0.000 1.019 40 I CA -0.150 61.177 61.300 0.046 0.000 1.351 40 I CB 0.940 38.969 38.000 0.049 0.000 1.412 40 I HN -0.082 8.143 8.210 0.025 0.000 0.513 41 N N 7.632 126.353 118.700 0.034 0.000 2.499 41 N HA 0.201 4.953 4.740 0.020 0.000 0.281 41 N C -2.192 173.328 175.510 0.016 0.000 1.098 41 N CA -3.068 49.997 53.050 0.025 0.000 0.979 41 N CB 1.063 39.570 38.487 0.034 0.000 1.121 41 N HN 0.143 8.550 8.380 0.046 0.000 0.466 42 P HA -0.026 4.391 4.420 -0.006 0.000 0.261 42 P C 0.368 177.671 177.300 0.006 0.000 1.203 42 P CA 1.071 64.172 63.100 0.000 0.000 0.767 42 P CB -0.203 31.495 31.700 -0.003 0.000 0.785 43 G N 4.000 112.804 108.800 0.006 0.000 2.179 43 G HA2 -0.427 3.538 3.960 0.010 0.000 0.260 43 G HA3 -0.427 3.538 3.960 0.010 0.000 0.260 43 G C -0.904 174.011 174.900 0.025 0.000 0.977 43 G CA -0.257 44.850 45.100 0.012 0.000 0.641 43 G HN 0.319 8.609 8.290 -0.000 0.000 0.533 44 E N 2.208 122.427 120.200 0.031 0.000 2.194 44 E HA 0.068 4.444 4.350 0.044 0.000 0.284 44 E C -0.593 176.050 176.600 0.071 0.000 1.035 44 E CA -0.912 55.516 56.400 0.047 0.000 0.836 44 E CB 0.958 30.686 29.700 0.046 0.000 1.070 44 E HN -0.245 7.962 8.360 0.026 0.169 0.401 45 S N 6.128 121.880 115.700 0.087 0.000 2.608 45 S HA 0.040 4.591 4.470 0.134 0.000 0.261 45 S C 1.006 175.707 174.600 0.168 0.000 1.314 45 S CA -0.831 57.446 58.200 0.129 0.000 0.992 45 S CB 1.083 64.357 63.200 0.123 0.000 0.935 45 S HN 0.257 8.612 8.310 0.074 0.000 0.564 46 A N 2.593 125.573 122.820 0.266 0.000 1.917 46 A HA -0.315 4.240 4.320 0.392 0.000 0.219 46 A C 2.178 179.832 177.584 0.117 0.000 1.182 46 A CA 3.442 55.690 52.037 0.352 0.000 0.633 46 A CB -0.716 18.615 19.000 0.551 0.000 0.819 46 A HN 0.659 8.988 8.150 0.298 0.000 0.448 47 E N -2.395 117.851 120.200 0.077 0.000 2.072 47 E HA -0.297 3.684 4.350 -0.615 0.000 0.190 47 E C 2.660 179.264 176.600 0.006 0.000 0.982 47 E CA 3.367 59.688 56.400 -0.133 0.000 0.803 47 E CB -0.517 29.224 29.700 0.069 0.000 0.755 47 E HN 0.408 8.873 8.360 0.176 0.000 0.453 48 Q N -0.862 119.016 119.800 0.130 0.000 2.084 48 Q HA -0.297 4.221 4.340 0.296 0.000 0.202 48 Q C 2.366 178.441 176.000 0.125 0.000 0.978 48 Q CA 2.755 58.662 55.803 0.174 0.000 0.844 48 Q CB -0.821 27.978 28.738 0.101 0.000 0.898 48 Q HN -0.656 7.683 8.270 0.115 0.000 0.426 49 A N 0.112 122.973 122.820 0.067 0.000 1.969 49 A HA -0.310 4.051 4.320 0.069 0.000 0.218 49 A C 1.570 179.143 177.584 -0.017 0.000 1.169 49 A CA 3.242 55.310 52.037 0.052 0.000 0.635 49 A CB -0.599 18.450 19.000 0.082 0.000 0.810 49 A HN 0.496 8.693 8.150 0.078 0.000 0.445 50 M N 0.018 119.511 119.600 -0.178 0.000 2.117 50 M HA -0.379 3.955 4.480 -0.243 0.000 0.262 50 M C 1.795 177.896 176.300 -0.332 0.000 1.065 50 M CA 2.921 57.985 55.300 -0.393 0.000 1.114 50 M CB -0.570 31.450 32.600 -0.967 0.000 1.361 50 M HN -0.109 7.974 8.290 -0.195 0.090 0.408 51 Y N -3.508 116.723 120.300 -0.116 0.000 2.352 51 Y HA -0.295 4.235 4.550 -0.033 0.000 0.292 51 Y C 2.124 178.052 175.900 0.046 0.000 1.136 51 Y CA 3.659 61.735 58.100 -0.040 0.000 1.227 51 Y CB -1.232 37.197 38.460 -0.053 0.000 0.991 51 Y HN -0.163 7.980 8.280 -0.230 0.000 0.545 52 R N 0.229 120.837 120.500 0.180 0.000 2.070 52 R HA -0.420 4.082 4.340 0.270 0.000 0.233 52 R C 1.991 178.432 176.300 0.235 0.000 1.137 52 R CA 2.407 58.637 56.100 0.216 0.000 0.945 52 R CB -0.805 29.579 30.300 0.140 0.000 0.845 52 R HN -0.342 7.878 8.270 0.130 0.128 0.430 53 A N -0.329 122.555 122.820 0.106 0.000 1.930 53 A HA -0.183 4.171 4.320 0.056 0.000 0.217 53 A C 1.937 179.565 177.584 0.075 0.000 1.175 53 A CA 2.767 54.842 52.037 0.062 0.000 0.627 53 A CB -0.621 18.388 19.000 0.014 0.000 0.815 53 A HN 0.195 8.380 8.150 0.058 0.000 0.443 54 L N -0.906 120.363 121.223 0.078 0.000 2.043 54 L HA -0.336 4.052 4.340 0.080 0.000 0.212 54 L C 1.608 178.571 176.870 0.156 0.000 1.075 54 L CA 3.412 58.312 54.840 0.100 0.000 0.752 54 L CB -0.475 41.631 42.059 0.078 0.000 0.891 54 L HN 0.186 8.333 8.230 0.038 0.106 0.432 55 F N -0.130 119.855 119.950 0.058 0.000 2.128 55 F HA -0.201 4.537 4.527 0.052 -0.180 0.295 55 F C 1.664 177.485 175.800 0.034 0.000 1.100 55 F CA 2.628 60.656 58.000 0.047 0.000 1.260 55 F CB 0.170 39.194 39.000 0.040 0.000 1.009 55 F HN -0.537 7.891 8.300 0.352 0.083 0.476 56 E N -0.603 119.358 120.200 -0.399 0.000 2.153 56 E HA -0.356 3.426 4.350 -0.948 0.000 0.194 56 E C 2.669 179.094 176.600 -0.291 0.000 0.988 56 E CA 2.891 58.986 56.400 -0.508 0.000 0.811 56 E CB 0.116 29.697 29.700 -0.198 0.000 0.746 56 E HN 0.091 8.395 8.360 0.009 0.061 0.466 57 E N -3.005 117.144 120.200 -0.086 0.000 2.132 57 E HA -0.053 4.286 4.350 -0.019 0.000 0.193 57 E C 1.825 178.559 176.600 0.224 0.000 0.951 57 E CA 2.460 58.919 56.400 0.097 0.000 0.843 57 E CB 1.306 31.158 29.700 0.255 0.000 0.807 57 E HN 0.296 8.528 8.360 -0.035 0.106 0.467 58 V N -6.148 113.852 119.914 0.143 0.000 3.621 58 V HA 0.186 4.432 4.120 0.211 0.000 0.263 58 V C 0.519 176.667 176.094 0.089 0.000 1.272 58 V CA -0.470 61.925 62.300 0.159 0.000 1.080 58 V CB 0.215 32.136 31.823 0.163 0.000 0.816 58 V HN -0.333 7.913 8.190 0.094 0.000 0.451 59 G N 1.097 109.906 108.800 0.016 0.000 2.273 59 G HA2 -0.421 3.656 3.960 -0.025 0.000 0.280 59 G HA3 -0.421 3.603 3.960 0.005 -0.061 0.280 59 G C -0.924 174.048 174.900 0.120 0.000 1.047 59 G CA 0.972 46.087 45.100 0.025 0.000 0.869 59 G HN -0.439 7.737 8.290 -0.035 0.093 0.502 60 L N -2.171 119.142 121.223 0.151 0.000 2.322 60 L HA 0.216 4.636 4.340 0.133 0.000 0.269 60 L C -1.221 175.767 176.870 0.197 0.000 1.012 60 L CA -1.483 53.449 54.840 0.152 0.000 0.815 60 L CB 2.942 45.074 42.059 0.122 0.000 1.295 60 L HN -0.696 7.522 8.230 0.150 0.102 0.438 61 S N -0.347 115.444 115.700 0.153 0.000 2.798 61 S HA 0.412 4.981 4.470 0.164 0.000 0.312 61 S C 0.580 175.254 174.600 0.123 0.000 1.122 61 S CA -1.726 56.551 58.200 0.128 0.000 0.949 61 S CB 2.270 65.504 63.200 0.057 0.000 1.235 61 S HN 0.519 9.280 8.310 0.118 -0.380 0.552 62 R N 0.183 120.685 120.500 0.004 0.000 4.218 62 R HA -0.124 4.194 4.340 -0.037 0.000 0.208 62 R C -0.389 175.840 176.300 -0.118 0.000 2.100 62 R CA 1.256 57.230 56.100 -0.211 0.000 1.727 62 R CB -2.079 27.840 30.300 -0.635 0.000 1.186 62 R HN 0.662 8.905 8.270 -0.045 0.000 0.645 63 K N -5.200 115.210 120.400 0.016 0.000 2.473 63 K HA 0.119 4.438 4.320 -0.001 0.000 0.183 63 K C -0.242 176.383 176.600 0.041 0.000 1.854 63 K CA 0.253 56.547 56.287 0.011 0.000 1.084 63 K CB 1.244 33.736 32.500 -0.013 0.000 1.684 63 K HN 0.180 8.371 8.250 0.078 0.105 0.565 64 D N 0.782 121.221 120.400 0.065 0.000 2.340 64 D HA 0.140 4.804 4.640 0.041 0.000 0.220 64 D C -1.547 174.780 176.300 0.045 0.000 1.039 64 D CA 1.921 55.954 54.000 0.055 0.000 0.866 64 D CB 1.559 42.400 40.800 0.068 0.000 0.913 64 D HN -0.231 8.191 8.370 0.088 0.000 0.523 65 V N -7.579 112.370 119.914 0.059 0.000 3.232 65 V HA 0.840 5.155 4.120 0.005 -0.192 0.303 65 V C -2.098 174.027 176.094 0.051 0.000 1.311 65 V CA -3.225 59.097 62.300 0.036 0.000 1.061 65 V CB 3.873 35.712 31.823 0.026 0.000 1.085 65 V HN -0.795 7.363 8.190 0.085 0.084 0.447 66 R N -0.163 120.349 120.500 0.021 0.000 2.510 66 R HA 0.345 4.718 4.340 0.055 0.000 0.294 66 R C -1.465 174.844 176.300 0.014 0.000 1.056 66 R CA -1.735 54.381 56.100 0.027 0.000 0.918 66 R CB 2.445 32.750 30.300 0.008 0.000 1.187 66 R HN 0.238 8.503 8.270 -0.008 0.000 0.437 67 I N 7.216 127.810 120.570 0.040 0.000 2.556 67 I HA 0.048 4.394 4.170 0.023 -0.162 0.284 67 I C -0.356 175.785 176.117 0.041 0.000 1.114 67 I CA 1.499 62.828 61.300 0.049 0.000 1.418 67 I CB 0.220 38.284 38.000 0.107 0.000 1.394 67 I HN 0.552 8.803 8.210 0.069 0.000 0.552 68 L N 7.858 129.090 121.223 0.015 0.000 2.467 68 L HA 0.285 4.640 4.340 0.024 0.000 0.213 68 L C -0.761 176.140 176.870 0.052 0.000 1.053 68 L CA -0.042 54.808 54.840 0.016 0.000 0.847 68 L CB 1.501 43.548 42.059 -0.019 0.000 1.075 68 L HN 0.720 8.941 8.230 -0.014 0.000 0.479 69 A N -2.795 120.065 122.820 0.066 0.000 2.581 69 A HA 0.329 4.727 4.320 0.131 0.000 0.290 69 A C -2.496 175.205 177.584 0.195 0.000 1.119 69 A CA -0.272 51.870 52.037 0.175 0.000 0.670 69 A CB 2.395 21.607 19.000 0.354 0.000 1.280 69 A HN -0.679 7.475 8.150 0.007 0.000 0.425 70 S N -2.757 113.067 115.700 0.208 0.000 2.607 70 S HA 0.656 5.383 4.470 0.256 -0.103 0.273 70 S C -0.389 174.214 174.600 0.004 0.000 1.148 70 S CA -1.462 56.755 58.200 0.028 0.000 0.833 70 S CB 3.009 65.796 63.200 -0.688 0.000 1.130 70 S HN -0.033 8.377 8.310 0.165 0.000 0.470 71 T N -1.234 113.268 114.554 -0.086 0.000 2.940 71 T HA -0.135 3.999 4.350 -0.361 0.000 0.309 71 T C 0.902 175.446 174.700 -0.260 0.000 1.056 71 T CA 0.582 62.541 62.100 -0.235 0.000 1.137 71 T CB 0.755 69.536 68.868 -0.144 0.000 0.976 71 T HN 0.160 8.367 8.240 -0.055 0.000 0.547 72 R N 2.192 122.565 120.500 -0.212 0.000 2.152 72 R HA -0.337 3.912 4.340 -0.151 0.000 0.232 72 R C 0.006 176.217 176.300 -0.149 0.000 1.117 72 R CA 1.992 57.997 56.100 -0.158 0.000 0.981 72 R CB 0.352 30.581 30.300 -0.118 0.000 0.870 72 R HN 0.264 8.556 8.270 -0.226 -0.158 0.451 73 N N -4.572 114.036 118.700 -0.153 0.000 2.853 73 N HA 0.005 4.630 4.740 -0.191 0.000 0.258 73 N C -1.848 173.566 175.510 -0.159 0.000 1.444 73 N CA -1.078 51.896 53.050 -0.127 0.000 0.837 73 N CB 1.400 39.892 38.487 0.008 0.000 1.489 73 N HN -0.737 7.520 8.380 -0.159 0.027 0.529 74 W N -1.014 120.278 121.300 -0.013 0.000 2.469 74 W HA -0.108 4.679 4.660 0.027 -0.110 0.321 74 W C 0.184 176.708 176.519 0.009 0.000 1.415 74 W CA 0.358 57.705 57.345 0.003 0.000 1.308 74 W CB -0.567 28.881 29.460 -0.019 0.000 1.368 74 W HN 0.127 8.453 8.180 0.243 0.000 0.546 75 L N 3.079 124.420 121.223 0.195 0.000 2.473 75 L HA 0.023 4.436 4.340 0.122 0.000 0.268 75 L C -0.609 176.391 176.870 0.217 0.000 1.215 75 L CA 0.462 55.414 54.840 0.187 0.000 0.823 75 L CB 0.505 42.703 42.059 0.232 0.000 1.099 75 L HN 0.518 8.868 8.230 0.200 0.000 0.483 76 R N -3.430 117.178 120.500 0.180 0.000 2.690 76 R HA 0.969 5.697 4.340 0.290 -0.214 0.269 76 R C -1.803 174.695 176.300 0.330 0.000 1.037 76 R CA -1.510 54.689 56.100 0.165 0.000 0.877 76 R CB 3.843 33.977 30.300 -0.276 0.000 1.255 76 R HN -0.077 8.285 8.270 0.153 0.000 0.467 77 Y N -4.108 116.268 120.300 0.127 0.000 2.725 77 Y HA 0.276 4.926 4.550 0.167 0.000 0.333 77 Y C -2.544 173.537 175.900 0.302 0.000 1.242 77 Y CA -1.896 56.324 58.100 0.199 0.000 1.059 77 Y CB 1.760 40.340 38.460 0.199 0.000 1.306 77 Y HN -0.296 8.117 8.280 0.222 0.000 0.454 78 K N 1.947 122.438 120.400 0.152 0.000 2.235 78 K HA 0.241 4.701 4.320 -0.016 -0.149 0.266 78 K C -0.694 175.846 176.600 -0.100 0.000 0.980 78 K CA -2.162 54.137 56.287 0.019 0.000 0.849 78 K CB 1.163 33.723 32.500 0.100 0.000 1.098 78 K HN 0.156 8.617 8.250 0.351 0.000 0.445 79 L N 6.471 127.555 121.223 -0.232 0.000 2.426 79 L HA 0.161 4.298 4.340 -0.338 0.000 0.271 79 L C -1.100 175.565 176.870 -0.341 0.000 1.169 79 L CA -1.858 52.801 54.840 -0.301 0.000 0.836 79 L CB -0.548 41.368 42.059 -0.238 0.000 1.112 79 L HN 0.285 8.248 8.230 -0.246 0.119 0.465 80 P HA 0.028 4.307 4.420 -0.236 0.000 0.270 80 P C 0.261 177.471 177.300 -0.149 0.000 1.223 80 P CA -0.933 61.963 63.100 -0.340 0.000 0.785 80 P CB 0.857 32.301 31.700 -0.426 0.000 0.923 81 K N 2.559 122.939 120.400 -0.033 0.000 2.059 81 K HA -0.349 4.062 4.320 0.152 0.000 0.212 81 K C 1.973 178.683 176.600 0.184 0.000 1.050 81 K CA 3.684 60.036 56.287 0.109 0.000 0.927 81 K CB -0.453 32.108 32.500 0.101 0.000 0.714 81 K HN 0.447 8.672 8.250 -0.041 0.000 0.447 82 R N -5.367 115.188 120.500 0.092 0.000 2.235 82 R HA -0.214 4.209 4.340 0.138 0.000 0.213 82 R C 1.289 177.652 176.300 0.105 0.000 1.059 82 R CA 2.158 58.320 56.100 0.103 0.000 0.997 82 R CB -0.756 29.580 30.300 0.060 0.000 0.884 82 R HN -0.079 8.188 8.270 0.033 0.022 0.462 83 L N -0.938 120.313 121.223 0.047 0.000 2.556 83 L HA 0.112 4.496 4.340 0.073 0.000 0.226 83 L C -0.755 176.105 176.870 -0.017 0.000 1.089 83 L CA -0.310 54.550 54.840 0.033 0.000 0.864 83 L CB 1.728 43.794 42.059 0.012 0.000 1.067 83 L HN -0.178 7.879 8.230 -0.005 0.171 0.477 84 V N 0.494 120.364 119.914 -0.073 0.000 2.814 84 V HA -0.375 3.556 4.120 -0.316 0.000 0.307 84 V C 0.953 176.878 176.094 -0.282 0.000 1.089 84 V CA 1.943 64.067 62.300 -0.294 0.000 1.212 84 V CB -0.357 31.152 31.823 -0.523 0.000 0.912 84 V HN -0.465 7.610 8.190 -0.015 0.106 0.497 85 R N 4.967 125.244 120.500 -0.372 0.000 2.093 85 R HA -0.090 4.246 4.340 -0.007 0.000 0.224 85 R C 1.902 178.191 176.300 -0.019 0.000 1.101 85 R CA -0.586 55.423 56.100 -0.151 0.000 0.979 85 R CB 0.260 30.479 30.300 -0.134 0.000 0.877 85 R HN -0.212 7.815 8.270 -0.405 0.000 0.441 86 W N -8.409 112.866 121.300 -0.042 0.000 2.950 86 W HA -0.288 4.347 4.660 -0.042 0.000 0.267 86 W C -0.746 175.755 176.519 -0.029 0.000 1.017 86 W CA 1.468 58.792 57.345 -0.036 0.000 0.568 86 W CB -2.900 26.541 29.460 -0.032 0.000 2.030 86 W HN 0.379 7.931 8.180 -1.046 0.000 1.529 87 D N -3.249 117.208 120.400 0.095 0.000 2.422 87 D HA 0.114 4.801 4.640 0.079 0.000 0.218 87 D C 0.254 176.562 176.300 0.015 0.000 1.047 87 D CA 0.516 54.553 54.000 0.062 0.000 0.885 87 D CB 0.483 41.315 40.800 0.053 0.000 1.035 87 D HN -0.517 7.765 8.370 0.057 0.122 0.502 88 T N -1.866 112.673 114.554 -0.025 0.000 2.900 88 T HA -0.119 4.213 4.350 -0.031 0.000 0.307 88 T C -1.192 173.479 174.700 -0.048 0.000 1.065 88 T CA 0.347 62.418 62.100 -0.047 0.000 1.105 88 T CB 1.000 69.817 68.868 -0.086 0.000 0.979 88 T HN -0.420 7.793 8.240 -0.046 0.000 0.544 89 K N 2.575 122.950 120.400 -0.042 0.000 2.613 89 K HA 0.312 4.669 4.320 -0.043 -0.062 0.248 89 K C -2.217 174.356 176.600 -0.046 0.000 0.959 89 K CA -2.088 54.176 56.287 -0.037 0.000 0.855 89 K CB 1.817 34.309 32.500 -0.014 0.000 1.143 89 K HN 0.125 8.352 8.250 -0.039 0.000 0.437 90 P HA 0.008 4.390 4.420 -0.063 0.000 0.268 90 P C -1.604 175.621 177.300 -0.126 0.000 1.208 90 P CA -0.493 62.557 63.100 -0.083 0.000 0.777 90 P CB 0.439 32.082 31.700 -0.094 0.000 0.875 91 V N -2.748 117.071 119.914 -0.158 0.000 2.617 91 V HA -0.314 3.804 4.120 -0.236 -0.139 0.304 91 V C 0.034 175.923 176.094 -0.341 0.000 1.040 91 V CA 0.240 62.373 62.300 -0.277 0.000 1.149 91 V CB -0.202 31.371 31.823 -0.416 0.000 0.914 91 V HN 0.142 8.258 8.190 -0.124 0.000 0.487 92 C N 7.752 126.844 119.300 -0.348 0.000 2.256 92 C HA 0.114 4.576 4.460 -0.324 -0.196 0.333 92 C C 0.886 175.620 174.990 -0.428 0.000 1.183 92 C CA -1.813 57.006 59.018 -0.332 0.000 1.692 92 C CB 0.115 27.722 27.740 -0.222 0.000 2.274 92 C HN -0.111 7.920 8.230 -0.332 0.000 0.509 93 I N 2.164 122.433 120.570 -0.502 0.000 3.956 93 I HA 0.365 4.250 4.170 -0.476 0.000 0.333 93 I C -1.596 174.244 176.117 -0.462 0.000 1.302 93 I CA -1.192 59.804 61.300 -0.507 0.000 1.122 93 I CB 0.224 37.916 38.000 -0.514 0.000 1.013 93 I HN 0.697 8.475 8.210 -0.548 0.104 0.405 94 G N -1.490 107.044 108.800 -0.445 0.000 2.506 94 G HA2 0.201 3.998 3.960 -0.293 0.000 0.292 94 G HA3 0.201 4.258 3.960 0.017 -0.087 0.292 94 G C -3.288 171.620 174.900 0.012 0.000 1.425 94 G CA 0.646 45.627 45.100 -0.198 0.000 0.788 94 G HN -0.825 7.148 8.290 -0.461 0.041 0.490 95 Q N 0.218 119.985 119.800 -0.055 0.000 2.368 95 Q HA 0.467 4.969 4.340 0.059 -0.127 0.256 95 Q C -1.228 174.859 176.000 0.145 0.000 0.980 95 Q CA -2.126 53.697 55.803 0.033 0.000 0.887 95 Q CB 1.682 30.413 28.738 -0.013 0.000 1.221 95 Q HN -0.207 7.849 8.270 -0.357 0.000 0.458 96 K N 6.938 127.423 120.400 0.142 0.000 2.349 96 K HA 0.074 4.540 4.320 0.035 -0.125 0.288 96 K C -1.259 175.486 176.600 0.243 0.000 1.058 96 K CA -0.200 56.142 56.287 0.091 0.000 0.953 96 K CB 0.752 33.229 32.500 -0.038 0.000 0.997 96 K HN 0.688 8.910 8.250 0.142 0.113 0.477 97 Q N 4.963 124.976 119.800 0.355 0.000 2.289 97 Q HA 0.711 5.508 4.340 0.354 -0.244 0.270 97 Q C -1.768 174.378 176.000 0.243 0.000 1.038 97 Q CA -1.662 54.311 55.803 0.282 0.000 0.812 97 Q CB 4.044 32.775 28.738 -0.011 0.000 1.300 97 Q HN 0.925 9.402 8.270 0.345 0.000 0.427 98 K N 4.042 124.415 120.400 -0.044 0.000 2.213 98 K HA 0.534 4.658 4.320 -0.327 0.000 0.270 98 K C -1.077 175.422 176.600 -0.168 0.000 1.002 98 K CA -1.238 54.778 56.287 -0.452 0.000 0.868 98 K CB 2.672 34.337 32.500 -1.392 0.000 1.093 98 K HN -0.306 8.014 8.250 0.117 0.000 0.454 99 W N 5.325 126.559 121.300 -0.110 0.000 2.438 99 W HA 0.365 5.331 4.660 0.177 -0.200 0.324 99 W C -0.670 175.836 176.519 -0.021 0.000 1.119 99 W CA -1.180 56.221 57.345 0.094 0.000 1.221 99 W CB 1.899 31.505 29.460 0.242 0.000 1.253 99 W HN 0.620 8.933 8.180 0.221 0.000 0.555 100 F N -0.061 119.990 119.950 0.168 0.000 2.467 100 F HA 0.296 4.951 4.527 0.030 -0.111 0.336 100 F C -1.350 174.297 175.800 -0.255 0.000 1.123 100 F CA -1.198 56.784 58.000 -0.029 0.000 0.964 100 F CB 2.915 41.857 39.000 -0.097 0.000 1.136 100 F HN 0.681 9.287 8.300 0.510 0.000 0.447 101 L N 4.477 125.421 121.223 -0.465 0.000 2.325 101 L HA 0.265 4.374 4.340 -0.623 -0.143 0.284 101 L C -2.054 174.686 176.870 -0.218 0.000 1.089 101 L CA -0.362 54.098 54.840 -0.633 0.000 0.836 101 L CB 0.777 42.236 42.059 -1.001 0.000 1.184 101 L HN 0.748 8.662 8.230 -0.342 0.111 0.444 102 L N 7.623 128.753 121.223 -0.154 0.000 2.305 102 L HA 0.514 4.980 4.340 -0.068 -0.167 0.284 102 L C -1.130 175.673 176.870 -0.113 0.000 1.013 102 L CA -1.823 52.960 54.840 -0.095 0.000 0.819 102 L CB 1.381 43.394 42.059 -0.076 0.000 1.227 102 L HN 0.908 8.931 8.230 -0.167 0.107 0.417 103 Q N 2.433 122.179 119.800 -0.090 0.000 2.314 103 Q HA 0.232 4.663 4.340 -0.125 -0.165 0.258 103 Q C -0.189 175.756 176.000 -0.092 0.000 0.954 103 Q CA -1.466 54.279 55.803 -0.097 0.000 0.890 103 Q CB 0.977 29.672 28.738 -0.071 0.000 1.210 103 Q HN 0.785 8.910 8.270 -0.064 0.106 0.410 104 L N 5.327 126.472 121.223 -0.131 0.000 2.418 104 L HA -0.161 4.118 4.340 -0.102 0.000 0.274 104 L C -0.569 176.259 176.870 -0.069 0.000 1.135 104 L CA 0.686 55.451 54.840 -0.124 0.000 0.870 104 L CB 0.258 42.183 42.059 -0.223 0.000 1.154 104 L HN 0.025 8.155 8.230 -0.167 0.000 0.462 105 V N 7.317 127.212 119.914 -0.032 0.000 2.788 105 V HA -0.066 4.044 4.120 -0.017 0.000 0.241 105 V C 0.646 176.741 176.094 0.003 0.000 1.083 105 V CA 1.699 63.992 62.300 -0.011 0.000 1.103 105 V CB 0.553 32.378 31.823 0.003 0.000 0.800 105 V HN 0.472 8.649 8.190 -0.022 0.000 0.476 106 S N -0.500 115.209 115.700 0.014 0.000 2.232 106 S HA 0.075 4.564 4.470 0.032 0.000 0.240 106 S C -1.138 173.487 174.600 0.042 0.000 1.224 106 S CA 0.454 58.675 58.200 0.033 0.000 1.019 106 S CB 1.106 64.333 63.200 0.046 0.000 1.039 106 S HN -0.054 8.174 8.310 0.014 0.090 0.439 107 G N -3.148 105.701 108.800 0.082 0.000 2.427 107 G HA2 0.003 4.025 3.960 0.104 0.000 0.306 107 G HA3 0.003 4.043 3.960 0.134 0.000 0.306 107 G C -1.630 173.401 174.900 0.218 0.000 1.280 107 G CA -0.110 45.070 45.100 0.135 0.000 0.837 107 G HN -0.475 7.868 8.290 0.088 0.000 0.482 108 D N -0.142 120.476 120.400 0.363 0.000 2.345 108 D HA -0.353 4.579 4.640 0.485 0.000 0.190 108 D C 0.853 177.262 176.300 0.180 0.000 1.024 108 D CA 2.938 57.166 54.000 0.380 0.000 0.893 108 D CB 0.003 41.070 40.800 0.446 0.000 0.907 108 D HN 0.160 8.797 8.370 0.445 0.000 0.452 109 A N -3.590 119.311 122.820 0.135 0.000 2.015 109 A HA -0.150 4.200 4.320 0.050 0.000 0.219 109 A C 0.940 178.560 177.584 0.060 0.000 1.163 109 A CA 2.030 54.112 52.037 0.075 0.000 0.646 109 A CB -0.284 18.757 19.000 0.068 0.000 0.806 109 A HN -0.069 8.151 8.150 0.154 0.023 0.448 110 E N -4.212 116.036 120.200 0.079 0.000 2.413 110 E HA 0.070 4.451 4.350 0.052 0.000 0.203 110 E C 0.637 177.285 176.600 0.081 0.000 0.957 110 E CA -0.480 55.961 56.400 0.068 0.000 0.950 110 E CB 1.518 31.258 29.700 0.066 0.000 0.957 110 E HN -0.010 8.258 8.360 0.105 0.156 0.497 111 I N 1.383 122.022 120.570 0.114 0.000 2.752 111 I HA -0.473 3.771 4.170 0.122 0.000 0.289 111 I C -0.813 175.342 176.117 0.063 0.000 1.197 111 I CA 1.939 63.316 61.300 0.128 0.000 1.432 111 I CB -0.020 38.122 38.000 0.237 0.000 1.359 111 I HN -0.149 8.047 8.210 0.139 0.097 0.571 112 N N 4.838 123.566 118.700 0.046 0.000 2.360 112 N HA 0.034 4.762 4.740 -0.019 0.000 0.211 112 N C 1.230 176.722 175.510 -0.030 0.000 1.147 112 N CA -0.136 52.914 53.050 -0.000 0.000 0.866 112 N CB 3.021 41.514 38.487 0.011 0.000 1.206 112 N HN -0.021 8.398 8.380 0.066 0.000 0.478 113 M N -4.460 115.134 119.600 -0.010 0.000 2.759 113 M HA -0.558 3.972 4.480 -0.010 -0.056 0.138 113 M C -1.099 175.117 176.300 -0.141 0.000 0.705 113 M CA 2.858 58.140 55.300 -0.031 0.000 0.507 113 M CB -1.863 30.759 32.600 0.036 0.000 1.882 113 M HN -0.000 8.212 8.290 0.034 0.099 0.312 114 Q N -3.783 115.928 119.800 -0.149 0.000 2.135 114 Q HA 0.142 4.308 4.340 -0.289 0.000 0.231 114 Q C 1.769 177.674 176.000 -0.160 0.000 0.817 114 Q CA -0.048 55.638 55.803 -0.194 0.000 1.073 114 Q CB 1.006 29.655 28.738 -0.147 0.000 1.176 114 Q HN -0.076 8.009 8.270 -0.100 0.125 0.478 115 T N 0.326 114.779 114.554 -0.169 0.000 2.788 115 T HA -0.283 4.059 4.350 -0.012 0.000 0.268 115 T C 0.617 175.218 174.700 -0.166 0.000 1.044 115 T CA 3.112 65.138 62.100 -0.124 0.000 1.139 115 T CB -0.419 68.332 68.868 -0.195 0.000 0.867 115 T HN 0.346 8.391 8.240 -0.198 0.077 0.454 116 S N 0.843 116.351 115.700 -0.321 0.000 2.593 116 S HA 0.127 4.492 4.470 -0.175 0.000 0.217 116 S C 0.054 174.560 174.600 -0.156 0.000 0.966 116 S CA -0.089 57.947 58.200 -0.273 0.000 0.914 116 S CB 0.176 63.148 63.200 -0.380 0.000 0.776 116 S HN -0.182 7.890 8.310 -0.396 0.000 0.523 117 S N -1.326 114.284 115.700 -0.151 0.000 1.998 117 S HA -0.344 4.066 4.470 -0.100 0.000 0.225 117 S C -0.475 174.034 174.600 -0.151 0.000 1.062 117 S CA 2.287 60.421 58.200 -0.110 0.000 1.630 117 S CB -0.801 62.377 63.200 -0.037 0.000 2.147 117 S HN -0.096 8.034 8.310 -0.153 0.088 0.569 118 T N 0.144 114.583 114.554 -0.191 0.000 3.504 118 T HA 0.453 4.629 4.350 -0.291 0.000 0.286 118 T C -1.983 172.494 174.700 -0.371 0.000 1.530 118 T CA -2.732 59.243 62.100 -0.209 0.000 1.652 118 T CB 1.276 70.154 68.868 0.017 0.000 0.895 118 T HN -0.186 7.856 8.240 -0.168 0.097 0.674 119 P HA 0.128 4.311 4.420 -0.395 0.000 0.302 119 P C -0.952 176.034 177.300 -0.524 0.000 1.301 119 P CA -0.529 62.239 63.100 -0.554 0.000 0.745 119 P CB 1.210 32.584 31.700 -0.544 0.000 1.331 120 E N -2.967 116.946 120.200 -0.477 0.000 2.465 120 E HA 0.254 4.458 4.350 -0.244 0.000 0.209 120 E C -0.626 175.650 176.600 -0.540 0.000 0.951 120 E CA 0.653 56.734 56.400 -0.532 0.000 0.997 120 E CB 1.990 31.201 29.700 -0.815 0.000 1.025 120 E HN 0.190 8.275 8.360 -0.459 0.000 0.500 121 F N -2.799 117.078 119.950 -0.122 0.000 2.561 121 F HA 0.410 5.065 4.527 -0.069 -0.170 0.321 121 F C -1.083 174.657 175.800 -0.099 0.000 1.065 121 F CA -0.998 56.955 58.000 -0.079 0.000 0.934 121 F CB 2.822 41.805 39.000 -0.029 0.000 1.215 121 F HN -0.658 7.501 8.300 -0.237 0.000 0.471 122 D N -0.349 120.140 120.400 0.149 0.000 2.489 122 D HA 0.129 4.783 4.640 0.023 0.000 0.231 122 D C -0.182 176.099 176.300 -0.031 0.000 1.114 122 D CA -0.671 53.353 54.000 0.039 0.000 0.842 122 D CB 3.698 44.509 40.800 0.019 0.000 1.133 122 D HN 0.506 8.988 8.370 0.187 0.000 0.506 123 G N -2.130 106.673 108.800 0.004 0.000 2.352 123 G HA2 -0.047 3.771 3.960 -0.237 0.000 0.305 123 G HA3 -0.047 3.849 3.960 -0.106 0.000 0.305 123 G C -2.923 172.158 174.900 0.302 0.000 1.537 123 G CA 0.093 45.175 45.100 -0.029 0.000 0.959 123 G HN -0.902 7.430 8.290 0.069 0.000 0.668 124 W N -2.126 119.099 121.300 -0.125 0.000 3.165 124 W HA 0.713 5.519 4.660 0.099 -0.087 0.351 124 W C -2.842 173.525 176.519 -0.255 0.000 1.164 124 W CA -2.599 54.662 57.345 -0.140 0.000 1.074 124 W CB 3.416 32.603 29.460 -0.455 0.000 1.499 124 W HN -0.031 8.664 8.180 0.859 0.000 0.600 125 R N -0.293 119.694 120.500 -0.855 0.000 2.633 125 R HA 0.100 3.319 4.340 -1.867 0.000 0.256 125 R C -2.471 173.432 176.300 -0.662 0.000 1.131 125 R CA -0.685 54.715 56.100 -1.167 0.000 0.994 125 R CB 3.137 33.021 30.300 -0.693 0.000 1.261 125 R HN 0.264 8.303 8.270 -0.385 0.000 0.446 126 W N 5.199 126.313 121.300 -0.310 0.000 2.253 126 W HA 0.034 4.800 4.660 -0.135 -0.188 0.322 126 W C -0.143 176.237 176.519 -0.231 0.000 1.342 126 W CA -1.081 56.148 57.345 -0.193 0.000 1.218 126 W CB 0.696 30.069 29.460 -0.145 0.000 1.205 126 W HN 0.132 7.588 8.180 -1.206 0.000 0.551 127 V N -1.676 118.229 119.914 -0.016 0.000 3.074 127 V HA 0.564 4.502 4.120 -0.304 0.000 0.314 127 V C -0.679 175.315 176.094 -0.167 0.000 1.117 127 V CA -3.503 58.651 62.300 -0.244 0.000 1.014 127 V CB 3.901 35.447 31.823 -0.462 0.000 1.057 127 V HN 0.164 8.412 8.190 0.097 0.000 0.438 128 S N 1.020 116.597 115.700 -0.205 0.000 2.559 128 S HA -0.123 4.323 4.470 -0.040 0.000 0.282 128 S C 1.178 175.723 174.600 -0.092 0.000 1.336 128 S CA 1.715 59.865 58.200 -0.084 0.000 1.037 128 S CB 0.252 63.425 63.200 -0.044 0.000 0.853 128 S HN 0.041 8.151 8.310 -0.334 0.000 0.523 129 Y N 6.288 126.460 120.300 -0.214 0.000 2.016 129 Y HA -0.400 3.902 4.550 -0.414 0.000 0.224 129 Y C 1.704 177.272 175.900 -0.554 0.000 1.030 129 Y CA 3.982 61.808 58.100 -0.456 0.000 1.010 129 Y CB 0.007 38.123 38.460 -0.572 0.000 0.939 129 Y HN 0.716 9.049 8.280 0.089 0.000 0.514 130 W N -5.695 115.455 121.300 -0.249 0.000 2.547 130 W HA -0.298 4.079 4.660 -0.471 0.000 0.262 130 W C 1.339 177.662 176.519 -0.328 0.000 1.213 130 W CA 1.616 58.771 57.345 -0.317 0.000 1.191 130 W CB -2.220 27.148 29.460 -0.154 0.000 1.142 130 W HN 0.283 7.550 8.180 -1.522 0.000 0.611 131 Y N 0.275 120.388 120.300 -0.311 0.000 2.114 131 Y HA -0.402 3.994 4.550 -0.257 0.000 0.284 131 Y C -1.345 174.180 175.900 -0.625 0.000 1.143 131 Y CA 5.307 63.176 58.100 -0.386 0.000 1.135 131 Y CB -1.991 36.242 38.460 -0.379 0.000 0.980 131 Y HN -0.775 7.238 8.280 -0.117 0.197 0.499 132 P HA -0.282 2.981 4.420 -1.929 0.000 0.218 132 P C 1.006 177.824 177.300 -0.803 0.000 1.148 132 P CA 3.017 65.312 63.100 -1.342 0.000 0.822 132 P CB -0.861 30.017 31.700 -1.369 0.000 0.784 133 V N -3.605 115.899 119.914 -0.683 0.000 2.392 133 V HA -0.419 3.572 4.120 -0.215 0.000 0.249 133 V C 1.414 177.374 176.094 -0.223 0.000 1.059 133 V CA 3.561 65.641 62.300 -0.365 0.000 1.051 133 V CB -0.491 31.166 31.823 -0.277 0.000 0.658 133 V HN 0.117 7.853 8.190 -0.716 0.025 0.455 134 R N -4.119 116.196 120.500 -0.308 0.000 2.153 134 R HA -0.133 4.114 4.340 -0.155 0.000 0.218 134 R C 2.106 178.250 176.300 -0.259 0.000 1.072 134 R CA 0.922 56.867 56.100 -0.257 0.000 0.990 134 R CB -0.706 29.421 30.300 -0.289 0.000 0.889 134 R HN -0.450 7.459 8.270 -0.407 0.117 0.452 135 Q N -3.177 116.392 119.800 -0.386 0.000 2.245 135 Q HA -0.058 4.202 4.340 -0.133 0.000 0.201 135 Q C 1.265 177.322 176.000 0.095 0.000 0.955 135 Q CA 0.330 56.022 55.803 -0.185 0.000 0.870 135 Q CB 0.474 29.061 28.738 -0.252 0.000 0.945 135 Q HN -0.575 7.215 8.270 -0.584 0.129 0.461 136 V N 0.706 120.683 119.914 0.105 0.000 3.003 136 V HA 0.003 4.314 4.120 0.318 0.000 0.305 136 V C -0.661 175.498 176.094 0.109 0.000 1.078 136 V CA -1.221 61.218 62.300 0.231 0.000 1.083 136 V CB 1.536 33.583 31.823 0.375 0.000 1.039 136 V HN -0.289 7.867 8.190 -0.023 0.021 0.481 137 V N 2.005 121.973 119.914 0.090 0.000 3.032 137 V HA -0.129 4.054 4.120 0.104 0.000 0.307 137 V C 0.342 176.415 176.094 -0.035 0.000 1.097 137 V CA 0.421 62.747 62.300 0.043 0.000 1.191 137 V CB 0.143 32.007 31.823 0.069 0.000 0.964 137 V HN -0.093 8.182 8.190 0.142 0.000 0.494 138 S N 4.045 119.798 115.700 0.087 0.000 2.399 138 S HA -0.325 4.179 4.470 0.057 0.000 0.231 138 S C 1.864 176.542 174.600 0.130 0.000 1.022 138 S CA 3.110 61.372 58.200 0.103 0.000 0.983 138 S CB -0.140 63.147 63.200 0.146 0.000 0.803 138 S HN 0.352 8.749 8.310 0.145 0.000 0.480 139 F N -2.349 117.681 119.950 0.134 0.000 2.259 139 F HA -0.052 4.548 4.527 0.121 0.000 0.298 139 F C 0.805 176.675 175.800 0.117 0.000 1.088 139 F CA 1.444 59.533 58.000 0.148 0.000 1.358 139 F CB -0.648 38.469 39.000 0.196 0.000 1.040 139 F HN -0.381 8.142 8.300 0.398 0.016 0.505 140 K N 0.227 120.301 120.400 -0.542 0.000 2.186 140 K HA -0.209 3.726 4.320 -0.643 0.000 0.202 140 K C 1.856 178.319 176.600 -0.228 0.000 1.052 140 K CA 2.073 58.053 56.287 -0.512 0.000 0.965 140 K CB -0.007 32.172 32.500 -0.534 0.000 0.746 140 K HN -0.435 7.222 8.250 -0.795 0.116 0.457 141 R N 0.175 120.618 120.500 -0.095 0.000 2.113 141 R HA -0.443 3.934 4.340 0.062 0.000 0.244 141 R C 1.673 177.969 176.300 -0.007 0.000 1.142 141 R CA 3.965 60.063 56.100 -0.003 0.000 0.953 141 R CB -0.333 29.966 30.300 -0.003 0.000 0.860 141 R HN 0.088 8.287 8.270 -0.119 0.000 0.438 142 D N -1.879 118.512 120.400 -0.014 0.000 2.097 142 D HA -0.221 4.416 4.640 -0.004 0.000 0.195 142 D C 2.424 178.708 176.300 -0.027 0.000 0.989 142 D CA 3.160 57.157 54.000 -0.006 0.000 0.827 142 D CB -0.424 40.389 40.800 0.023 0.000 0.966 142 D HN -0.407 7.951 8.370 -0.007 0.007 0.456 143 V N -0.313 119.554 119.914 -0.079 0.000 2.358 143 V HA -0.402 3.680 4.120 -0.062 0.000 0.246 143 V C 1.515 177.545 176.094 -0.107 0.000 1.047 143 V CA 3.230 65.459 62.300 -0.118 0.000 1.035 143 V CB -0.207 31.458 31.823 -0.263 0.000 0.658 143 V HN -0.770 7.352 8.190 -0.113 0.000 0.452 144 Y N 0.735 120.870 120.300 -0.275 0.000 2.293 144 Y HA -0.348 3.902 4.550 -0.500 0.000 0.291 144 Y C 1.920 177.656 175.900 -0.274 0.000 1.137 144 Y CA 1.538 59.431 58.100 -0.344 0.000 1.202 144 Y CB -0.523 37.773 38.460 -0.275 0.000 0.990 144 Y HN 0.466 8.712 8.280 -0.056 0.000 0.537 145 R N -1.356 119.146 120.500 0.003 0.000 2.103 145 R HA -0.471 3.911 4.340 0.071 0.000 0.242 145 R C 2.190 178.503 176.300 0.023 0.000 1.142 145 R CA 4.239 60.356 56.100 0.029 0.000 0.960 145 R CB -0.262 30.056 30.300 0.030 0.000 0.858 145 R HN 0.146 8.423 8.270 0.026 0.008 0.439 146 R N -1.641 118.834 120.500 -0.041 0.000 2.066 146 R HA -0.306 4.009 4.340 -0.042 0.000 0.232 146 R C 2.247 178.450 176.300 -0.163 0.000 1.131 146 R CA 3.232 59.287 56.100 -0.076 0.000 0.955 146 R CB -0.327 29.927 30.300 -0.077 0.000 0.851 146 R HN -0.506 7.617 8.270 -0.046 0.120 0.432 147 V N 0.755 120.532 119.914 -0.228 0.000 2.282 147 V HA -0.481 3.398 4.120 -0.401 0.000 0.249 147 V C 2.325 178.284 176.094 -0.225 0.000 1.057 147 V CA 3.961 66.065 62.300 -0.327 0.000 1.032 147 V CB -0.737 30.747 31.823 -0.565 0.000 0.645 147 V HN -0.444 7.624 8.190 -0.203 0.000 0.447 148 M N -2.677 116.786 119.600 -0.227 0.000 2.132 148 M HA -0.380 3.960 4.480 -0.232 0.000 0.263 148 M C 2.381 178.648 176.300 -0.055 0.000 1.065 148 M CA 3.596 58.711 55.300 -0.308 0.000 1.122 148 M CB -0.226 31.919 32.600 -0.757 0.000 1.365 148 M HN 0.019 8.161 8.290 -0.247 0.000 0.411 149 K N -0.812 119.648 120.400 0.099 0.000 2.097 149 K HA -0.381 4.208 4.320 0.449 0.000 0.206 149 K C 2.495 179.088 176.600 -0.012 0.000 1.049 149 K CA 2.999 59.407 56.287 0.202 0.000 0.933 149 K CB -0.430 32.172 32.500 0.169 0.000 0.717 149 K HN 0.132 8.325 8.250 0.084 0.107 0.442 150 E N -2.930 117.133 120.200 -0.228 0.000 2.204 150 E HA -0.235 3.946 4.350 -0.282 0.000 0.195 150 E C 1.552 177.902 176.600 -0.417 0.000 0.990 150 E CA 2.358 58.491 56.400 -0.446 0.000 0.821 150 E CB -0.057 29.159 29.700 -0.807 0.000 0.750 150 E HN -0.231 7.971 8.360 -0.262 0.000 0.477 151 F N -3.961 115.982 119.950 -0.012 0.000 2.728 151 F HA 0.182 4.685 4.527 -0.039 0.000 0.314 151 F C 0.203 175.946 175.800 -0.095 0.000 1.094 151 F CA -0.946 57.041 58.000 -0.022 0.000 1.217 151 F CB 0.197 39.208 39.000 0.019 0.000 1.056 151 F HN -0.661 7.445 8.300 -0.084 0.144 0.577 152 A N 2.074 124.912 122.820 0.030 0.000 1.865 152 A HA -0.453 3.259 4.320 -1.013 0.000 0.217 152 A C 1.113 178.524 177.584 -0.289 0.000 1.191 152 A CA 4.059 55.909 52.037 -0.312 0.000 0.623 152 A CB -0.915 18.103 19.000 0.030 0.000 0.826 152 A HN 0.080 8.288 8.150 0.096 0.000 0.444 153 S N -2.098 113.543 115.700 -0.099 0.000 2.447 153 S HA -0.272 4.139 4.470 -0.099 0.000 0.233 153 S C 1.949 176.500 174.600 -0.082 0.000 1.006 153 S CA 2.841 60.993 58.200 -0.080 0.000 0.957 153 S CB -0.361 62.821 63.200 -0.031 0.000 0.773 153 S HN 0.218 8.509 8.310 -0.031 0.000 0.507 154 V N 1.921 121.803 119.914 -0.053 0.000 2.548 154 V HA -0.251 3.855 4.120 -0.023 0.000 0.249 154 V C 0.989 177.034 176.094 -0.083 0.000 1.055 154 V CA 2.846 65.130 62.300 -0.027 0.000 1.065 154 V CB -0.628 31.232 31.823 0.062 0.000 0.681 154 V HN -0.375 7.625 8.190 -0.031 0.171 0.462 155 V N -1.449 118.364 119.914 -0.168 0.000 2.446 155 V HA -0.238 3.796 4.120 -0.144 0.000 0.244 155 V C 2.522 178.486 176.094 -0.216 0.000 1.039 155 V CA 2.890 65.062 62.300 -0.214 0.000 1.045 155 V CB -0.046 31.581 31.823 -0.328 0.000 0.681 155 V HN -0.555 7.506 8.190 -0.215 0.000 0.459 156 M N 0.447 119.890 119.600 -0.262 0.000 2.229 156 M HA -0.359 4.009 4.480 -0.186 0.000 0.264 156 M C 1.964 178.197 176.300 -0.112 0.000 1.063 156 M CA 3.685 58.871 55.300 -0.190 0.000 1.114 156 M CB -0.894 31.598 32.600 -0.180 0.000 1.387 156 M HN 0.550 8.640 8.290 -0.332 0.000 0.420 157 S N 1.201 116.845 115.700 -0.093 0.000 2.419 157 S HA -0.309 4.130 4.470 -0.052 0.000 0.235 157 S C 1.759 176.325 174.600 -0.057 0.000 1.019 157 S CA 3.305 61.468 58.200 -0.062 0.000 0.982 157 S CB -0.369 62.802 63.200 -0.049 0.000 0.789 157 S HN -0.034 8.214 8.310 -0.104 0.000 0.490 158 L N -2.463 118.719 121.223 -0.068 0.000 2.313 158 L HA -0.152 4.160 4.340 -0.046 0.000 0.214 158 L C 0.756 177.594 176.870 -0.053 0.000 1.119 158 L CA 2.112 56.917 54.840 -0.057 0.000 0.809 158 L CB -0.017 42.003 42.059 -0.065 0.000 0.933 158 L HN -0.528 7.504 8.230 -0.087 0.145 0.449 159 Q N -5.377 114.386 119.800 -0.061 0.000 2.281 159 Q HA 0.093 4.409 4.340 -0.041 0.000 0.215 159 Q C 0.158 176.133 176.000 -0.041 0.000 0.867 159 Q CA -0.438 55.335 55.803 -0.050 0.000 0.940 159 Q CB 1.033 29.736 28.738 -0.057 0.000 1.111 159 Q HN -0.257 7.816 8.270 -0.076 0.151 0.513 160 E N -0.935 119.238 120.200 -0.044 0.000 2.758 160 E HA 0.056 4.388 4.350 -0.030 0.000 0.215 160 E C 0.265 176.847 176.600 -0.030 0.000 0.985 160 E CA -0.910 55.468 56.400 -0.036 0.000 1.102 160 E CB 0.688 30.364 29.700 -0.039 0.000 1.042 160 E HN 0.233 8.453 8.360 -0.056 0.107 0.480 161 N N 0.377 119.060 118.700 -0.028 0.000 2.258 161 N HA -0.298 4.422 4.740 -0.020 0.008 0.187 161 N C -1.253 174.247 175.510 -0.017 0.000 1.012 161 N CA 2.195 55.232 53.050 -0.022 0.000 0.870 161 N CB 0.482 38.955 38.487 -0.023 0.000 0.977 161 N HN 0.082 8.366 8.380 -0.033 0.076 0.434 162 T N -5.330 109.214 114.554 -0.015 0.000 4.445 162 T HA 0.158 4.501 4.350 -0.012 0.000 0.365 162 T C -1.575 173.116 174.700 -0.015 0.000 0.885 162 T CA -2.129 59.963 62.100 -0.013 0.000 0.987 162 T CB 1.262 70.123 68.868 -0.011 0.000 1.150 162 T HN -0.771 7.469 8.240 -0.017 -0.010 0.464 163 P HA -0.133 4.279 4.420 -0.014 0.000 0.220 163 P C -0.855 176.436 177.300 -0.015 0.000 1.152 163 P CA 0.385 63.477 63.100 -0.014 0.000 0.812 163 P CB 0.590 32.283 31.700 -0.012 0.000 0.792 164 K N 0.000 120.389 120.400 -0.018 0.000 2.780 164 K HA 0.000 4.269 4.320 -0.024 0.037 0.191 164 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 164 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 164 K HN 0.000 8.265 8.250 -0.020 -0.027 0.543