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 1wi1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMKH SGYLWAIGKN VWKRWKKRFF VLVQVSQYTF AMCSYREKKA DATA SEQUENCE EPQELLQLDG YTVDYTDPQP GLEGGRAFFN AVKEGDTVIF ASDDEQDRIL DATA SEQUENCE WVQAMYRATG QSHKPVPPTQ SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.105 45.100 0.007 0.000 0.502 2 S N 1.235 116.937 115.700 0.003 0.000 2.587 2 S HA 0.107 4.577 4.470 -0.000 0.000 0.260 2 S C 1.343 175.942 174.600 -0.003 0.000 1.353 2 S CA -0.485 57.715 58.200 -0.001 0.000 0.995 2 S CB 1.407 64.605 63.200 -0.003 0.000 0.912 2 S HN -0.230 8.083 8.310 0.005 0.000 0.568 3 S N 1.202 116.899 115.700 -0.005 0.000 2.359 3 S HA -0.192 4.277 4.470 -0.003 0.000 0.224 3 S C 0.746 175.339 174.600 -0.011 0.000 1.035 3 S CA 1.020 59.217 58.200 -0.006 0.000 1.018 3 S CB 0.533 63.729 63.200 -0.007 0.000 0.876 3 S HN 0.291 8.598 8.310 -0.005 0.000 0.448 4 G N 2.253 111.043 108.800 -0.017 0.000 2.236 4 G HA2 -0.088 3.853 3.960 -0.031 0.000 0.231 4 G HA3 -0.088 3.853 3.960 -0.032 0.000 0.231 4 G C -2.117 172.760 174.900 -0.038 0.000 1.334 4 G CA -0.644 44.438 45.100 -0.030 0.000 1.137 4 G HN -0.468 7.813 8.290 -0.016 0.000 0.482 5 S N -0.067 115.600 115.700 -0.055 0.000 2.590 5 S HA 0.093 4.538 4.470 -0.043 0.000 0.286 5 S C -1.292 173.263 174.600 -0.074 0.000 1.147 5 S CA -0.259 57.906 58.200 -0.058 0.000 0.963 5 S CB 1.003 64.165 63.200 -0.063 0.000 1.124 5 S HN 0.082 8.352 8.310 -0.065 0.000 0.458 6 S N 3.760 119.429 115.700 -0.052 0.000 2.617 6 S HA 0.171 4.608 4.470 -0.055 0.000 0.259 6 S C -0.638 173.930 174.600 -0.054 0.000 1.301 6 S CA 0.571 58.742 58.200 -0.047 0.000 0.984 6 S CB 0.881 64.066 63.200 -0.024 0.000 0.954 6 S HN 0.055 8.341 8.310 -0.040 0.000 0.572 7 G N 0.322 109.100 108.800 -0.037 0.000 2.433 7 G HA2 0.154 4.107 3.960 -0.012 0.000 0.306 7 G HA3 0.154 4.094 3.960 -0.033 0.000 0.306 7 G C -2.795 172.123 174.900 0.030 0.000 1.627 7 G CA 0.002 45.092 45.100 -0.016 0.000 0.893 7 G HN -0.171 8.107 8.290 -0.020 0.000 0.648 8 M N 2.768 122.391 119.600 0.038 0.000 2.383 8 M HA 0.681 5.378 4.480 0.092 -0.161 0.325 8 M C -0.093 176.234 176.300 0.045 0.000 1.092 8 M CA -0.847 54.485 55.300 0.054 0.000 0.961 8 M CB 3.678 36.292 32.600 0.023 0.000 1.672 8 M HN 0.188 8.489 8.290 0.018 0.000 0.438 9 K N 1.263 121.697 120.400 0.056 0.000 2.325 9 K HA 0.178 4.495 4.320 -0.005 0.000 0.203 9 K C -0.506 176.039 176.600 -0.092 0.000 1.128 9 K CA 0.316 56.605 56.287 0.002 0.000 0.931 9 K CB 1.667 34.187 32.500 0.033 0.000 1.125 9 K HN 0.438 8.742 8.250 0.090 0.000 0.487 10 H N -0.915 118.010 119.070 -0.243 0.000 3.087 10 H HA 0.149 4.523 4.556 -0.304 0.000 0.348 10 H C -2.129 173.054 175.328 -0.241 0.000 1.092 10 H CA -0.104 55.687 56.048 -0.428 0.000 1.285 10 H CB 2.568 31.719 29.762 -1.018 0.000 1.875 10 H HN -0.351 7.917 8.280 -0.021 0.000 0.512 11 S N 3.563 119.242 115.700 -0.035 0.000 2.599 11 S HA 1.047 5.774 4.470 0.140 -0.172 0.294 11 S C -0.554 174.167 174.600 0.203 0.000 1.094 11 S CA -1.461 56.792 58.200 0.089 0.000 0.931 11 S CB 3.924 67.148 63.200 0.039 0.000 1.093 11 S HN 0.068 8.203 8.310 -0.291 0.000 0.488 12 G N -0.413 108.433 108.800 0.077 0.000 2.329 12 G HA2 -0.073 3.904 3.960 0.028 0.000 0.308 12 G HA3 -0.073 4.075 3.960 0.313 0.000 0.308 12 G C -2.368 172.556 174.900 0.040 0.000 1.587 12 G CA -0.031 45.143 45.100 0.123 0.000 0.978 12 G HN -0.377 7.749 8.290 -0.273 0.000 0.685 13 Y N -0.247 120.203 120.300 0.250 0.000 2.597 13 Y HA -0.124 4.653 4.550 0.133 -0.147 0.336 13 Y C -0.156 175.725 175.900 -0.031 0.000 1.216 13 Y CA 1.242 59.401 58.100 0.098 0.000 1.463 13 Y CB 0.633 39.094 38.460 0.002 0.000 1.303 13 Y HN 0.105 8.390 8.280 0.009 0.000 0.576 14 L N -1.633 119.589 121.223 -0.002 0.000 2.568 14 L HA 0.276 4.536 4.340 -0.133 0.000 0.257 14 L C -1.667 174.913 176.870 -0.482 0.000 1.024 14 L CA -1.120 53.583 54.840 -0.228 0.000 0.854 14 L CB 4.878 46.686 42.059 -0.418 0.000 1.460 14 L HN 0.407 8.703 8.230 0.110 0.000 0.409 15 W N -1.166 119.807 121.300 -0.545 0.000 2.314 15 W HA 0.334 4.619 4.660 -0.901 -0.166 0.310 15 W C -1.197 174.569 176.519 -1.255 0.000 1.075 15 W CA -1.561 55.147 57.345 -1.063 0.000 1.253 15 W CB 0.281 28.891 29.460 -1.416 0.000 1.238 15 W HN 0.122 8.340 8.180 0.063 0.000 0.440 16 A N 2.917 125.207 122.820 -0.883 0.000 2.549 16 A HA 0.872 5.090 4.320 -0.468 -0.178 0.297 16 A C -2.503 174.957 177.584 -0.207 0.000 1.061 16 A CA -1.486 50.105 52.037 -0.744 0.000 0.690 16 A CB 4.146 22.222 19.000 -1.541 0.000 1.287 16 A HN 0.313 8.035 8.150 -0.715 0.000 0.402 17 I N 1.151 121.742 120.570 0.036 0.000 2.571 17 I HA 0.768 5.355 4.170 0.304 -0.235 0.289 17 I C -1.943 174.262 176.117 0.146 0.000 1.115 17 I CA -1.652 59.789 61.300 0.235 0.000 1.045 17 I CB 3.919 42.151 38.000 0.388 0.000 1.238 17 I HN -0.288 7.847 8.210 -0.125 0.000 0.424 18 G N 4.459 113.399 108.800 0.234 0.000 3.119 18 G HA2 0.519 4.560 3.960 0.135 0.000 0.206 18 G HA3 0.519 4.635 3.960 0.226 -0.021 0.206 18 G C -1.148 173.828 174.900 0.126 0.000 1.313 18 G CA -1.178 44.030 45.100 0.179 0.000 1.010 18 G HN -0.194 8.177 8.290 0.323 0.113 0.578 19 K N -0.287 120.175 120.400 0.104 0.000 2.262 19 K HA 0.084 4.444 4.320 0.066 0.000 0.200 19 K C 0.237 176.860 176.600 0.039 0.000 1.058 19 K CA 2.436 58.764 56.287 0.069 0.000 0.974 19 K CB 0.595 33.136 32.500 0.068 0.000 0.910 19 K HN 0.414 8.737 8.250 0.122 0.000 0.484 20 N N -3.915 114.799 118.700 0.023 0.000 2.402 20 N HA 0.006 4.737 4.740 -0.015 0.000 0.174 20 N C -0.387 175.068 175.510 -0.091 0.000 1.027 20 N CA 1.061 54.096 53.050 -0.024 0.000 0.891 20 N CB 1.207 39.681 38.487 -0.022 0.000 1.016 20 N HN 0.006 8.414 8.380 0.047 0.000 0.439 21 V N -6.557 113.275 119.914 -0.137 0.000 3.126 21 V HA 0.301 4.241 4.120 -0.301 0.000 0.314 21 V C -1.334 174.688 176.094 -0.120 0.000 1.138 21 V CA -2.680 59.416 62.300 -0.340 0.000 1.034 21 V CB 2.829 34.154 31.823 -0.830 0.000 1.075 21 V HN -0.804 7.347 8.190 -0.064 0.000 0.442 22 W N -3.015 118.288 121.300 0.005 0.000 6.105 22 W HA -0.418 4.235 4.660 -0.012 0.000 0.377 22 W C 1.043 177.583 176.519 0.033 0.000 1.366 22 W CA 0.946 58.296 57.345 0.008 0.000 1.011 22 W CB -2.285 27.191 29.460 0.026 0.000 2.481 22 W HN 0.456 8.328 8.180 -0.513 0.000 1.597 23 K N -2.641 117.856 120.400 0.161 0.000 2.163 23 K HA -0.406 4.178 4.320 0.127 -0.187 0.210 23 K C 0.193 176.893 176.600 0.166 0.000 1.048 23 K CA 2.329 58.694 56.287 0.130 0.000 0.928 23 K CB -0.260 32.283 32.500 0.072 0.000 0.716 23 K HN 0.059 8.322 8.250 0.078 0.034 0.459 24 R N -2.652 117.955 120.500 0.178 0.000 2.500 24 R HA 0.055 4.511 4.340 0.193 0.000 0.275 24 R C -0.633 175.827 176.300 0.266 0.000 1.051 24 R CA -1.004 55.213 56.100 0.195 0.000 1.088 24 R CB 0.712 31.098 30.300 0.142 0.000 1.063 24 R HN -0.531 7.820 8.270 0.167 0.020 0.511 25 W N 4.380 125.739 121.300 0.100 0.000 2.292 25 W HA 0.085 4.805 4.660 0.101 0.000 0.352 25 W C -1.529 175.111 176.519 0.200 0.000 0.962 25 W CA -0.819 56.599 57.345 0.121 0.000 1.496 25 W CB -0.134 29.383 29.460 0.094 0.000 1.381 25 W HN 0.162 8.571 8.180 0.382 0.000 0.363 26 K N 6.540 126.812 120.400 -0.214 0.000 2.536 26 K HA 0.136 4.459 4.320 0.005 0.000 0.269 26 K C -1.948 174.322 176.600 -0.550 0.000 0.965 26 K CA -1.357 54.810 56.287 -0.201 0.000 0.860 26 K CB 3.916 36.373 32.500 -0.072 0.000 1.423 26 K HN -0.596 7.519 8.250 -0.224 0.000 0.438 27 K N 4.299 124.062 120.400 -1.062 0.000 2.351 27 K HA -0.223 3.291 4.320 -1.626 -0.169 0.287 27 K C -0.331 175.906 176.600 -0.604 0.000 1.068 27 K CA 1.052 56.464 56.287 -1.458 0.000 0.998 27 K CB -0.277 30.970 32.500 -2.088 0.000 0.968 27 K HN 0.339 7.995 8.250 -0.990 0.000 0.464 28 R N 5.353 125.633 120.500 -0.367 0.000 2.854 28 R HA 0.266 4.562 4.340 -0.074 0.000 0.271 28 R C -1.269 175.004 176.300 -0.045 0.000 0.994 28 R CA -2.122 53.878 56.100 -0.166 0.000 0.945 28 R CB 3.327 33.476 30.300 -0.251 0.000 1.194 28 R HN 0.265 8.301 8.270 -0.390 0.000 0.476 29 F N 1.561 121.437 119.950 -0.124 0.000 2.607 29 F HA -0.094 4.333 4.527 -0.166 0.000 0.374 29 F C -1.154 174.429 175.800 -0.362 0.000 1.104 29 F CA 0.775 58.676 58.000 -0.166 0.000 1.296 29 F CB 0.757 39.693 39.000 -0.106 0.000 1.085 29 F HN 0.268 8.695 8.300 0.211 0.000 0.584 30 F N 4.563 124.081 119.950 -0.720 0.000 2.557 30 F HA 0.137 4.454 4.527 -0.349 0.000 0.316 30 F C -1.921 173.593 175.800 -0.476 0.000 1.141 30 F CA -0.832 56.869 58.000 -0.499 0.000 0.922 30 F CB 4.424 43.166 39.000 -0.431 0.000 1.194 30 F HN -0.424 7.380 8.300 -0.827 0.000 0.443 31 V N 2.863 122.761 119.914 -0.026 0.000 2.623 31 V HA 0.316 4.681 4.120 0.150 -0.155 0.304 31 V C -2.161 174.105 176.094 0.286 0.000 1.054 31 V CA -0.964 61.410 62.300 0.125 0.000 0.882 31 V CB 3.888 35.814 31.823 0.172 0.000 1.002 31 V HN 0.269 8.470 8.190 0.019 0.000 0.424 32 L N 8.601 130.022 121.223 0.330 0.000 2.295 32 L HA 0.324 4.994 4.340 0.351 -0.120 0.288 32 L C -1.815 175.235 176.870 0.300 0.000 1.079 32 L CA -0.401 54.641 54.840 0.336 0.000 0.830 32 L CB 0.554 42.800 42.059 0.312 0.000 1.200 32 L HN -0.119 8.298 8.230 0.313 0.000 0.438 33 V N 6.028 126.111 119.914 0.283 0.000 2.850 33 V HA 0.638 5.082 4.120 0.147 -0.236 0.315 33 V C -1.369 174.726 176.094 0.002 0.000 1.064 33 V CA -2.487 59.913 62.300 0.166 0.000 0.979 33 V CB 3.204 35.118 31.823 0.153 0.000 1.039 33 V HN 0.645 9.008 8.190 0.288 0.000 0.452 34 Q N 3.622 123.238 119.800 -0.308 0.000 2.398 34 Q HA 0.257 3.603 4.340 -1.809 -0.091 0.251 34 Q C -0.523 175.173 176.000 -0.506 0.000 0.999 34 Q CA -1.123 54.088 55.803 -0.986 0.000 0.874 34 Q CB 0.599 28.710 28.738 -1.046 0.000 1.215 34 Q HN -0.009 8.163 8.270 -0.164 0.000 0.470 35 V N 7.390 127.074 119.914 -0.384 0.000 2.255 35 V HA -0.272 3.778 4.120 -0.118 0.000 0.243 35 V C 0.038 176.037 176.094 -0.158 0.000 1.038 35 V CA 2.437 64.637 62.300 -0.166 0.000 1.008 35 V CB 0.648 32.439 31.823 -0.053 0.000 0.645 35 V HN 0.274 8.127 8.190 -0.430 0.078 0.449 36 S N -4.178 111.427 115.700 -0.159 0.000 2.677 36 S HA 0.208 4.628 4.470 -0.083 0.000 0.304 36 S C 0.798 175.319 174.600 -0.132 0.000 1.108 36 S CA -2.866 55.284 58.200 -0.083 0.000 0.944 36 S CB 1.665 64.883 63.200 0.030 0.000 1.127 36 S HN -0.453 7.624 8.310 -0.177 0.127 0.511 37 Q N 1.731 121.463 119.800 -0.114 0.000 2.156 37 Q HA -0.259 3.887 4.340 -0.323 0.000 0.211 37 Q C -0.426 175.282 176.000 -0.486 0.000 0.995 37 Q CA 3.148 58.738 55.803 -0.355 0.000 0.877 37 Q CB 0.094 28.569 28.738 -0.438 0.000 0.920 37 Q HN 0.745 8.990 8.270 -0.041 0.000 0.416 38 Y N -6.791 113.565 120.300 0.093 0.000 2.672 38 Y HA 0.145 4.850 4.550 0.258 0.000 0.272 38 Y C -1.201 174.825 175.900 0.210 0.000 1.055 38 Y CA -1.937 56.263 58.100 0.167 0.000 1.151 38 Y CB -0.199 38.311 38.460 0.083 0.000 1.190 38 Y HN -0.519 7.920 8.280 0.282 0.010 0.574 39 T N 2.747 117.485 114.554 0.306 0.000 2.971 39 T HA 0.301 4.863 4.350 0.353 0.000 0.304 39 T C -1.562 173.249 174.700 0.185 0.000 1.038 39 T CA -0.407 61.859 62.100 0.276 0.000 1.007 39 T CB 2.629 71.580 68.868 0.139 0.000 1.055 39 T HN 0.025 8.172 8.240 0.131 0.171 0.451 40 F N 4.914 124.914 119.950 0.083 0.000 2.640 40 F HA 0.519 5.262 4.527 0.077 -0.170 0.324 40 F C -1.860 174.010 175.800 0.116 0.000 1.077 40 F CA -1.842 56.210 58.000 0.087 0.000 0.965 40 F CB 5.030 44.076 39.000 0.076 0.000 1.351 40 F HN 0.390 8.984 8.300 0.491 0.000 0.487 41 A N -2.164 120.835 122.820 0.297 0.000 2.549 41 A HA 0.528 5.210 4.320 0.265 -0.203 0.297 41 A C -2.181 175.561 177.584 0.263 0.000 1.061 41 A CA -1.043 51.142 52.037 0.247 0.000 0.690 41 A CB 3.825 22.928 19.000 0.172 0.000 1.287 41 A HN 0.937 9.264 8.150 0.295 0.000 0.402 42 M N 0.668 120.448 119.600 0.301 0.000 2.151 42 M HA 0.395 5.216 4.480 0.325 -0.146 0.349 42 M C -0.478 176.018 176.300 0.325 0.000 1.284 42 M CA -2.578 52.945 55.300 0.371 0.000 1.173 42 M CB -1.193 31.709 32.600 0.504 0.000 1.469 42 M HN 0.477 8.838 8.290 0.312 0.116 0.439 43 C N 6.897 126.274 119.300 0.128 0.000 2.285 43 C HA 0.167 4.665 4.460 -0.146 -0.125 0.335 43 C C -0.697 174.039 174.990 -0.423 0.000 1.267 43 C CA -0.517 58.372 59.018 -0.215 0.000 1.762 43 C CB 0.437 27.938 27.740 -0.399 0.000 2.365 43 C HN 0.668 9.002 8.230 0.173 0.000 0.527 44 S N 5.467 120.962 115.700 -0.342 0.000 2.592 44 S HA 0.303 4.675 4.470 -0.376 -0.127 0.305 44 S C -1.373 173.096 174.600 -0.218 0.000 1.118 44 S CA -0.533 57.487 58.200 -0.300 0.000 1.075 44 S CB 0.039 63.172 63.200 -0.111 0.000 1.107 44 S HN 0.429 8.613 8.310 -0.209 0.000 0.503 45 Y N 6.053 126.497 120.300 0.239 0.000 2.627 45 Y HA -0.019 4.608 4.550 0.129 0.000 0.347 45 Y C 0.211 176.223 175.900 0.186 0.000 1.099 45 Y CA -0.130 58.111 58.100 0.234 0.000 1.408 45 Y CB -1.380 37.243 38.460 0.272 0.000 1.247 45 Y HN -0.111 8.312 8.280 0.238 0.000 0.506 46 R N 2.656 123.264 120.500 0.179 0.000 2.140 46 R HA -0.079 4.319 4.340 0.097 0.000 0.213 46 R C 0.143 176.471 176.300 0.046 0.000 1.059 46 R CA 1.009 57.165 56.100 0.093 0.000 1.000 46 R CB 0.366 30.700 30.300 0.057 0.000 0.910 46 R HN -0.399 7.948 8.270 0.128 0.000 0.455 47 E N -0.279 119.959 120.200 0.065 0.000 2.416 47 E HA -0.051 4.310 4.350 0.017 0.000 0.254 47 E C -0.495 176.113 176.600 0.013 0.000 1.241 47 E CA -0.568 55.853 56.400 0.036 0.000 0.969 47 E CB 0.939 30.667 29.700 0.047 0.000 0.999 47 E HN -0.162 8.256 8.360 0.096 0.000 0.481 48 K N 2.132 122.529 120.400 -0.005 0.000 2.354 48 K HA 0.177 4.468 4.320 -0.048 0.000 0.257 48 K C -0.716 175.872 176.600 -0.020 0.000 1.062 48 K CA -0.125 56.145 56.287 -0.027 0.000 0.971 48 K CB -1.089 31.392 32.500 -0.031 0.000 1.305 48 K HN 0.408 8.658 8.250 -0.000 0.000 0.449 49 K N -0.206 120.178 120.400 -0.026 0.000 3.203 49 K HA -0.386 3.907 4.320 -0.046 0.000 0.270 49 K C -1.316 175.283 176.600 -0.002 0.000 1.132 49 K CA 0.085 56.356 56.287 -0.027 0.000 0.794 49 K CB -2.645 29.838 32.500 -0.029 0.000 1.270 49 K HN 0.708 8.937 8.250 -0.036 0.000 0.491 50 A N -1.262 121.575 122.820 0.027 0.000 2.583 50 A HA 0.120 4.459 4.320 0.033 0.000 0.289 50 A C -1.651 175.997 177.584 0.106 0.000 1.151 50 A CA -0.910 51.156 52.037 0.049 0.000 0.695 50 A CB 1.782 20.806 19.000 0.041 0.000 1.290 50 A HN -0.596 7.577 8.150 0.038 0.000 0.419 51 E N 0.461 120.718 120.200 0.096 0.000 2.436 51 E HA 0.013 4.466 4.350 0.172 0.000 0.262 51 E C -1.434 175.263 176.600 0.161 0.000 1.063 51 E CA -1.100 55.379 56.400 0.131 0.000 0.944 51 E CB -0.703 29.041 29.700 0.073 0.000 0.950 51 E HN 0.047 8.446 8.360 0.064 0.000 0.444 52 P HA -0.031 4.412 4.420 0.038 0.000 0.271 52 P C -1.133 176.138 177.300 -0.047 0.000 1.218 52 P CA -0.454 62.644 63.100 -0.004 0.000 0.780 52 P CB 0.975 32.512 31.700 -0.272 0.000 0.901 53 Q N 1.971 121.728 119.800 -0.071 0.000 2.013 53 Q HA -0.076 4.230 4.340 -0.057 0.000 0.195 53 Q C 0.298 176.207 176.000 -0.153 0.000 0.974 53 Q CA 0.804 56.559 55.803 -0.079 0.000 0.826 53 Q CB 0.946 29.654 28.738 -0.050 0.000 0.895 53 Q HN 0.156 8.381 8.270 -0.074 0.000 0.448 54 E N -2.097 117.978 120.200 -0.209 0.000 2.202 54 E HA 0.246 4.356 4.350 -0.399 0.000 0.272 54 E C -2.065 174.337 176.600 -0.331 0.000 0.951 54 E CA -0.770 55.381 56.400 -0.415 0.000 0.813 54 E CB 1.832 31.021 29.700 -0.852 0.000 1.151 54 E HN -0.258 8.015 8.360 -0.145 0.000 0.398 55 L N 2.267 123.264 121.223 -0.376 0.000 2.493 55 L HA 0.868 5.459 4.340 -0.009 -0.256 0.265 55 L C -1.800 174.996 176.870 -0.122 0.000 0.954 55 L CA -0.566 54.185 54.840 -0.148 0.000 0.844 55 L CB 3.204 45.216 42.059 -0.079 0.000 1.302 55 L HN 0.261 8.212 8.230 -0.465 0.000 0.405 56 L N 5.612 126.905 121.223 0.117 0.000 2.415 56 L HA 0.428 4.842 4.340 0.124 0.000 0.268 56 L C -1.363 175.668 176.870 0.269 0.000 0.984 56 L CA -0.398 54.565 54.840 0.204 0.000 0.853 56 L CB 3.475 45.754 42.059 0.366 0.000 1.215 56 L HN 0.391 8.781 8.230 0.267 0.000 0.419 57 Q N 6.357 126.305 119.800 0.247 0.000 2.271 57 Q HA -0.094 4.479 4.340 0.229 -0.095 0.273 57 Q C -0.261 175.962 176.000 0.372 0.000 1.051 57 Q CA 0.885 56.841 55.803 0.255 0.000 0.901 57 Q CB 0.199 29.047 28.738 0.184 0.000 1.174 57 Q HN 0.565 8.959 8.270 0.206 0.000 0.385 58 L N 2.533 123.959 121.223 0.338 0.000 2.779 58 L HA -0.076 4.613 4.340 0.582 0.000 0.239 58 L C -1.038 176.016 176.870 0.307 0.000 1.245 58 L CA -0.298 54.769 54.840 0.378 0.000 1.064 58 L CB -0.847 41.363 42.059 0.252 0.000 1.350 58 L HN 0.643 8.933 8.230 0.297 0.118 0.455 59 D N -2.323 118.228 120.400 0.253 0.000 2.545 59 D HA -0.090 4.650 4.640 0.167 0.000 0.227 59 D C 0.110 176.465 176.300 0.092 0.000 1.150 59 D CA -1.151 52.944 54.000 0.159 0.000 1.046 59 D CB -2.452 38.422 40.800 0.123 0.000 1.098 59 D HN -0.431 7.973 8.370 0.270 0.129 0.502 60 G N 0.067 108.927 108.800 0.100 0.000 2.796 60 G HA2 -0.320 3.666 3.960 0.043 0.000 0.198 60 G HA3 -0.320 3.626 3.960 -0.024 0.000 0.198 60 G C -0.960 173.982 174.900 0.070 0.000 1.062 60 G CA -0.211 44.912 45.100 0.038 0.000 0.752 60 G HN -0.243 8.095 8.290 0.141 0.036 0.487 61 Y N 2.047 122.404 120.300 0.094 0.000 3.059 61 Y HA -0.333 4.437 4.550 0.108 -0.155 0.343 61 Y C 0.529 176.487 175.900 0.097 0.000 1.273 61 Y CA 1.786 59.949 58.100 0.105 0.000 1.572 61 Y CB -0.334 38.200 38.460 0.123 0.000 1.228 61 Y HN -0.088 8.273 8.280 0.136 0.000 0.610 62 T N 6.534 121.261 114.554 0.289 0.000 3.042 62 T HA 0.085 4.559 4.350 0.207 0.000 0.356 62 T C -0.792 174.026 174.700 0.197 0.000 1.233 62 T CA -0.533 61.697 62.100 0.217 0.000 1.038 62 T CB -0.230 68.751 68.868 0.189 0.000 1.089 62 T HN 0.319 8.701 8.240 0.321 0.051 0.531 63 V N 8.942 128.951 119.914 0.157 0.000 2.583 63 V HA 0.198 4.599 4.120 0.120 -0.209 0.287 63 V C -1.347 174.768 176.094 0.036 0.000 1.051 63 V CA -1.475 60.880 62.300 0.093 0.000 1.010 63 V CB 1.385 33.223 31.823 0.024 0.000 0.988 63 V HN 0.426 8.714 8.190 0.164 0.000 0.478 64 D N 5.542 125.949 120.400 0.011 0.000 2.663 64 D HA 0.092 4.579 4.640 -0.255 0.000 0.233 64 D C -2.017 174.267 176.300 -0.027 0.000 1.240 64 D CA -1.123 52.833 54.000 -0.073 0.000 0.774 64 D CB 2.279 43.106 40.800 0.044 0.000 1.443 64 D HN -0.325 8.089 8.370 0.074 0.000 0.441 65 Y N -1.040 119.321 120.300 0.102 0.000 2.717 65 Y HA 0.011 4.676 4.550 0.192 0.000 0.330 65 Y C 0.584 176.554 175.900 0.117 0.000 1.217 65 Y CA 1.563 59.737 58.100 0.124 0.000 1.506 65 Y CB 0.148 38.648 38.460 0.067 0.000 1.268 65 Y HN 0.239 8.361 8.280 -0.264 0.000 0.561 66 T N 3.813 118.535 114.554 0.281 0.000 2.916 66 T HA 0.172 4.603 4.350 0.136 0.000 0.305 66 T C -0.887 173.895 174.700 0.137 0.000 1.119 66 T CA -1.725 60.476 62.100 0.169 0.000 1.008 66 T CB 2.454 71.395 68.868 0.121 0.000 1.129 66 T HN -0.115 8.333 8.240 0.347 0.000 0.480 67 D N 3.804 124.227 120.400 0.039 0.000 2.390 67 D HA 0.045 4.692 4.640 0.011 0.000 0.236 67 D C -1.264 174.905 176.300 -0.218 0.000 1.189 67 D CA -0.125 53.850 54.000 -0.041 0.000 0.887 67 D CB 0.453 41.212 40.800 -0.069 0.000 1.198 67 D HN 0.057 8.445 8.370 0.030 0.000 0.444 68 P HA -0.099 2.875 4.420 -2.410 0.000 0.269 68 P C -1.094 175.698 177.300 -0.848 0.000 1.263 68 P CA 0.017 62.392 63.100 -1.208 0.000 0.813 68 P CB 0.024 31.226 31.700 -0.830 0.000 0.868 69 Q N 3.350 122.652 119.800 -0.829 0.000 2.361 69 Q HA 0.079 4.213 4.340 -0.345 0.000 0.276 69 Q C -1.107 174.633 176.000 -0.432 0.000 1.022 69 Q CA -2.503 53.015 55.803 -0.474 0.000 0.898 69 Q CB -0.584 27.933 28.738 -0.368 0.000 1.246 69 Q HN -0.025 7.641 8.270 -1.007 0.000 0.410 70 P HA -0.113 4.178 4.420 -0.215 0.000 0.269 70 P C -0.598 176.575 177.300 -0.211 0.000 1.263 70 P CA 0.367 63.336 63.100 -0.218 0.000 0.813 70 P CB -0.425 31.183 31.700 -0.155 0.000 0.868 71 G N 3.495 112.164 108.800 -0.219 0.000 3.736 71 G HA2 -0.241 3.630 3.960 -0.148 0.000 0.196 71 G HA3 -0.241 3.587 3.960 -0.219 0.000 0.196 71 G C -1.266 173.458 174.900 -0.293 0.000 1.811 71 G CA -0.106 44.867 45.100 -0.213 0.000 1.175 71 G HN 0.099 8.260 8.290 -0.214 0.000 0.429 72 L N 4.400 125.325 121.223 -0.497 0.000 2.698 72 L HA -0.195 3.382 4.340 -1.272 0.000 0.272 72 L C -0.460 176.240 176.870 -0.283 0.000 1.154 72 L CA 0.986 55.299 54.840 -0.878 0.000 0.964 72 L CB -0.349 40.929 42.059 -1.302 0.000 1.272 72 L HN -0.141 7.798 8.230 -0.485 0.000 0.483 73 E N 5.051 125.199 120.200 -0.087 0.000 3.312 73 E HA 0.221 4.593 4.350 0.037 0.000 0.215 73 E C -0.773 175.822 176.600 -0.010 0.000 1.160 73 E CA -0.547 55.869 56.400 0.026 0.000 1.267 73 E CB -0.376 29.325 29.700 0.001 0.000 1.361 73 E HN 0.251 8.549 8.360 -0.103 0.000 0.433 74 G N 0.522 109.261 108.800 -0.100 0.000 2.834 74 G HA2 0.189 3.221 3.960 -1.547 0.000 0.204 74 G HA3 0.189 3.149 3.960 -1.667 0.000 0.204 74 G C -0.962 172.955 174.900 -1.638 0.000 1.176 74 G CA 0.046 44.319 45.100 -1.378 0.000 0.818 74 G HN -0.220 8.147 8.290 0.128 0.000 0.638 75 G N -1.126 107.012 108.800 -1.103 0.000 2.735 75 G HA2 0.509 4.177 3.960 -0.485 0.000 0.301 75 G HA3 0.509 4.336 3.960 -0.467 -0.147 0.301 75 G C -1.123 173.503 174.900 -0.457 0.000 1.279 75 G CA -1.200 43.526 45.100 -0.625 0.000 1.019 75 G HN -0.719 7.137 8.290 -0.723 0.000 0.497 76 R N -0.170 120.177 120.500 -0.256 0.000 2.046 76 R HA -0.073 4.202 4.340 -0.109 0.000 0.223 76 R C -0.340 175.816 176.300 -0.240 0.000 1.179 76 R CA 0.728 56.732 56.100 -0.161 0.000 0.952 76 R CB 0.689 30.975 30.300 -0.024 0.000 0.843 76 R HN 0.199 8.382 8.270 -0.145 0.000 0.439 77 A N -3.110 119.658 122.820 -0.086 0.000 2.531 77 A HA -0.141 4.274 4.320 0.158 0.000 0.236 77 A C -1.363 176.201 177.584 -0.035 0.000 1.062 77 A CA 0.894 52.972 52.037 0.068 0.000 0.760 77 A CB 0.363 19.454 19.000 0.152 0.000 0.995 77 A HN -0.081 8.053 8.150 -0.027 0.000 0.501 78 F N -0.224 119.942 119.950 0.360 0.000 2.518 78 F HA 0.688 5.483 4.527 0.192 -0.153 0.323 78 F C -1.112 174.955 175.800 0.445 0.000 1.129 78 F CA -1.942 56.230 58.000 0.287 0.000 0.920 78 F CB 3.632 42.694 39.000 0.105 0.000 1.160 78 F HN -0.007 8.581 8.300 0.480 0.000 0.440 79 F N 0.765 120.858 119.950 0.239 0.000 2.651 79 F HA 0.556 5.157 4.527 0.123 0.000 0.329 79 F C -2.538 173.383 175.800 0.202 0.000 1.186 79 F CA -2.094 55.985 58.000 0.132 0.000 1.046 79 F CB 1.657 40.642 39.000 -0.025 0.000 1.296 79 F HN 1.116 9.249 8.300 -0.114 0.099 0.497 80 N N 1.559 120.380 118.700 0.202 0.000 2.362 80 N HA 0.420 5.411 4.740 0.297 -0.074 0.299 80 N C -2.070 173.568 175.510 0.212 0.000 1.170 80 N CA -1.884 51.288 53.050 0.203 0.000 0.825 80 N CB 3.047 41.607 38.487 0.122 0.000 1.299 80 N HN -0.182 8.324 8.380 0.209 0.000 0.502 81 A N -1.603 121.371 122.820 0.257 0.000 2.317 81 A HA 0.581 5.181 4.320 0.231 -0.141 0.327 81 A C -1.447 176.365 177.584 0.381 0.000 1.178 81 A CA -2.304 49.905 52.037 0.287 0.000 0.817 81 A CB 2.514 21.657 19.000 0.239 0.000 1.189 81 A HN 0.811 9.143 8.150 0.304 0.000 0.489 82 V N 3.162 123.260 119.914 0.307 0.000 2.407 82 V HA 0.113 4.366 4.120 0.222 0.000 0.278 82 V C -0.832 175.361 176.094 0.166 0.000 1.037 82 V CA -0.101 62.333 62.300 0.224 0.000 0.900 82 V CB 0.791 32.699 31.823 0.141 0.000 0.983 82 V HN 0.381 8.636 8.190 0.262 0.093 0.459 83 K N 6.749 127.186 120.400 0.061 0.000 2.395 83 K HA 0.348 4.552 4.320 -0.193 0.000 0.247 83 K C 0.082 176.634 176.600 -0.080 0.000 0.973 83 K CA -1.999 54.184 56.287 -0.174 0.000 0.828 83 K CB 3.071 35.215 32.500 -0.593 0.000 1.272 83 K HN -0.038 8.284 8.250 0.121 0.000 0.439 84 E N 0.040 120.183 120.200 -0.096 0.000 2.132 84 E HA -0.308 4.029 4.350 -0.022 0.000 0.218 84 E C 0.468 177.053 176.600 -0.024 0.000 1.058 84 E CA 2.282 58.656 56.400 -0.045 0.000 0.882 84 E CB 0.017 29.688 29.700 -0.049 0.000 0.774 84 E HN 0.372 8.648 8.360 -0.141 0.000 0.467 85 G N -4.451 104.330 108.800 -0.032 0.000 4.165 85 G HA2 0.093 4.058 3.960 0.008 0.000 0.287 85 G HA3 0.093 4.052 3.960 -0.002 0.000 0.287 85 G C -2.094 172.818 174.900 0.020 0.000 1.019 85 G CA -0.282 44.817 45.100 -0.002 0.000 0.806 85 G HN -0.369 7.888 8.290 -0.065 -0.006 0.447 86 D N -0.384 120.027 120.400 0.019 0.000 2.619 86 D HA 0.238 4.946 4.640 0.113 0.000 0.241 86 D C -1.786 174.644 176.300 0.216 0.000 1.087 86 D CA -0.427 53.640 54.000 0.112 0.000 0.851 86 D CB 3.540 44.422 40.800 0.136 0.000 1.474 86 D HN -0.416 7.810 8.370 -0.032 0.125 0.478 87 T N 2.662 117.362 114.554 0.244 0.000 2.937 87 T HA 0.507 5.223 4.350 0.328 -0.170 0.297 87 T C -1.221 173.602 174.700 0.205 0.000 0.991 87 T CA -0.457 61.789 62.100 0.243 0.000 0.990 87 T CB 2.376 71.324 68.868 0.133 0.000 0.991 87 T HN 0.187 8.548 8.240 0.201 0.000 0.440 88 V N 6.784 126.820 119.914 0.204 0.000 2.735 88 V HA 0.470 4.740 4.120 0.018 -0.139 0.310 88 V C -2.129 173.945 176.094 -0.033 0.000 1.061 88 V CA -1.357 60.969 62.300 0.043 0.000 0.913 88 V CB 3.772 35.599 31.823 0.007 0.000 1.005 88 V HN 0.024 8.385 8.190 0.286 0.000 0.428 89 I N 4.112 124.545 120.570 -0.229 0.000 2.607 89 I HA 0.112 4.274 4.170 -0.014 0.000 0.305 89 I C -1.803 173.954 176.117 -0.600 0.000 0.995 89 I CA -0.464 60.720 61.300 -0.192 0.000 1.148 89 I CB 1.975 39.918 38.000 -0.095 0.000 1.323 89 I HN -0.281 7.794 8.210 -0.224 0.000 0.461 90 F N 1.375 121.037 119.950 -0.479 0.000 2.613 90 F HA 0.847 5.229 4.527 -0.594 -0.212 0.310 90 F C -1.513 173.554 175.800 -1.223 0.000 1.085 90 F CA -1.868 55.536 58.000 -0.993 0.000 0.945 90 F CB 5.225 43.268 39.000 -1.595 0.000 1.298 90 F HN 0.341 8.400 8.300 -0.231 0.102 0.455 91 A N -0.373 122.132 122.820 -0.525 0.000 2.549 91 A HA 0.905 5.323 4.320 -0.107 -0.162 0.297 91 A C -2.220 175.474 177.584 0.184 0.000 1.061 91 A CA -1.217 50.726 52.037 -0.156 0.000 0.690 91 A CB 3.666 22.568 19.000 -0.163 0.000 1.287 91 A HN 0.601 8.510 8.150 -0.403 0.000 0.402 92 S N 0.432 116.298 115.700 0.276 0.000 2.806 92 S HA 0.407 5.064 4.470 0.312 0.000 0.315 92 S C -0.680 174.030 174.600 0.182 0.000 1.127 92 S CA -2.138 56.222 58.200 0.267 0.000 0.918 92 S CB 3.150 66.492 63.200 0.237 0.000 1.240 92 S HN -0.293 8.156 8.310 0.233 0.000 0.552 93 D N -0.680 119.848 120.400 0.214 0.000 2.213 93 D HA -0.093 4.634 4.640 0.144 0.000 0.205 93 D C -1.217 175.145 176.300 0.102 0.000 0.961 93 D CA 1.671 55.770 54.000 0.166 0.000 0.853 93 D CB 0.414 41.334 40.800 0.200 0.000 0.967 93 D HN 0.527 9.041 8.370 0.241 0.000 0.496 94 D N -3.073 117.392 120.400 0.108 0.000 2.523 94 D HA 0.054 4.732 4.640 0.064 0.000 0.236 94 D C 0.068 176.412 176.300 0.073 0.000 1.094 94 D CA -1.413 52.635 54.000 0.080 0.000 0.942 94 D CB 1.723 42.571 40.800 0.080 0.000 1.447 94 D HN -0.535 7.917 8.370 0.137 0.000 0.479 95 E N -0.477 119.759 120.200 0.059 0.000 2.152 95 E HA -0.361 4.030 4.350 0.069 0.000 0.192 95 E C 1.697 178.323 176.600 0.044 0.000 0.983 95 E CA 3.028 59.462 56.400 0.057 0.000 0.818 95 E CB 0.413 30.143 29.700 0.049 0.000 0.758 95 E HN 0.351 8.743 8.360 0.053 0.000 0.467 96 Q N -1.344 118.480 119.800 0.041 0.000 2.061 96 Q HA -0.291 4.062 4.340 0.022 0.000 0.204 96 Q C 2.072 178.087 176.000 0.025 0.000 0.984 96 Q CA 3.079 58.901 55.803 0.031 0.000 0.846 96 Q CB -0.757 28.002 28.738 0.035 0.000 0.902 96 Q HN 0.188 8.467 8.270 0.045 0.018 0.421 97 D N -0.858 119.573 120.400 0.051 0.000 2.092 97 D HA -0.316 4.338 4.640 0.024 0.000 0.193 97 D C 1.789 178.101 176.300 0.020 0.000 0.994 97 D CA 2.922 56.961 54.000 0.065 0.000 0.828 97 D CB 0.065 40.971 40.800 0.177 0.000 0.963 97 D HN -0.761 7.818 8.370 0.070 -0.167 0.450 98 R N -0.681 119.788 120.500 -0.051 0.000 2.136 98 R HA -0.412 3.501 4.340 -0.711 0.000 0.242 98 R C 2.202 178.350 176.300 -0.254 0.000 1.131 98 R CA 3.309 59.194 56.100 -0.358 0.000 0.937 98 R CB -0.328 29.800 30.300 -0.286 0.000 0.863 98 R HN -0.895 7.375 8.270 -0.000 0.000 0.435 99 I N -1.343 119.207 120.570 -0.034 0.000 2.113 99 I HA -0.446 3.831 4.170 0.178 0.000 0.242 99 I C 2.274 178.348 176.117 -0.072 0.000 1.064 99 I CA 4.164 65.494 61.300 0.049 0.000 1.320 99 I CB -0.357 37.691 38.000 0.079 0.000 1.028 99 I HN -0.714 7.503 8.210 0.013 0.000 0.406 100 L N -3.247 117.898 121.223 -0.130 0.000 2.187 100 L HA -0.383 3.864 4.340 -0.155 0.000 0.213 100 L C 2.211 178.843 176.870 -0.396 0.000 1.100 100 L CA 3.021 57.716 54.840 -0.243 0.000 0.765 100 L CB -0.794 41.089 42.059 -0.293 0.000 0.904 100 L HN -0.592 7.579 8.230 -0.098 0.000 0.437 101 W N -1.980 119.062 121.300 -0.431 0.000 2.443 101 W HA -0.238 4.166 4.660 -0.426 0.000 0.296 101 W C 2.013 178.308 176.519 -0.372 0.000 1.202 101 W CA 3.669 60.738 57.345 -0.460 0.000 1.312 101 W CB 0.065 29.176 29.460 -0.581 0.000 1.120 101 W HN -0.351 7.563 8.180 -0.191 0.151 0.536 102 V N 0.688 120.490 119.914 -0.187 0.000 2.358 102 V HA -0.596 3.414 4.120 -0.182 0.000 0.246 102 V C 2.371 178.420 176.094 -0.076 0.000 1.047 102 V CA 5.127 67.293 62.300 -0.223 0.000 1.035 102 V CB -0.317 31.191 31.823 -0.525 0.000 0.658 102 V HN 0.586 8.444 8.190 -0.255 0.179 0.452 103 Q N -1.933 117.833 119.800 -0.057 0.000 2.096 103 Q HA -0.432 3.957 4.340 0.082 0.000 0.204 103 Q C 2.452 178.466 176.000 0.024 0.000 0.982 103 Q CA 3.281 59.096 55.803 0.021 0.000 0.850 103 Q CB -0.563 28.171 28.738 -0.007 0.000 0.901 103 Q HN 0.371 8.587 8.270 -0.090 0.000 0.422 104 A N -0.197 122.577 122.820 -0.077 0.000 1.843 104 A HA -0.186 4.045 4.320 -0.148 0.000 0.213 104 A C 2.272 179.765 177.584 -0.152 0.000 1.202 104 A CA 2.796 54.748 52.037 -0.141 0.000 0.607 104 A CB -0.678 18.199 19.000 -0.204 0.000 0.847 104 A HN -0.724 7.348 8.150 -0.116 0.009 0.445 105 M N -1.680 117.876 119.600 -0.072 0.000 2.144 105 M HA -0.441 3.981 4.480 -0.096 0.000 0.260 105 M C 2.010 178.289 176.300 -0.036 0.000 1.067 105 M CA 3.111 58.377 55.300 -0.056 0.000 1.095 105 M CB -0.920 31.667 32.600 -0.022 0.000 1.365 105 M HN 0.116 8.384 8.290 -0.037 0.000 0.406 106 Y N 0.127 120.367 120.300 -0.100 0.000 2.081 106 Y HA -0.425 4.105 4.550 -0.034 0.000 0.280 106 Y C 1.824 177.684 175.900 -0.066 0.000 1.163 106 Y CA 3.838 61.900 58.100 -0.063 0.000 1.135 106 Y CB -0.677 37.751 38.460 -0.054 0.000 0.970 106 Y HN 0.386 8.615 8.280 0.112 0.118 0.498 107 R N -2.415 117.797 120.500 -0.480 0.000 2.092 107 R HA -0.433 3.421 4.340 -0.809 0.000 0.231 107 R C 1.617 177.675 176.300 -0.403 0.000 1.119 107 R CA 2.578 58.346 56.100 -0.552 0.000 0.970 107 R CB -0.283 29.809 30.300 -0.348 0.000 0.864 107 R HN -0.619 7.535 8.270 -0.192 0.000 0.440 108 A N -2.658 119.885 122.820 -0.462 0.000 1.917 108 A HA -0.297 3.502 4.320 -0.868 0.000 0.219 108 A C 1.278 178.807 177.584 -0.091 0.000 1.182 108 A CA 2.885 54.606 52.037 -0.527 0.000 0.633 108 A CB -0.141 18.511 19.000 -0.580 0.000 0.819 108 A HN 0.025 7.850 8.150 -0.428 0.069 0.448 109 T N -4.976 109.539 114.554 -0.066 0.000 2.852 109 T HA 0.090 4.686 4.350 0.103 -0.184 0.256 109 T C 1.617 176.311 174.700 -0.010 0.000 1.038 109 T CA 0.587 62.709 62.100 0.036 0.000 1.141 109 T CB 1.406 70.331 68.868 0.094 0.000 0.869 109 T HN -0.331 7.829 8.240 -0.120 0.008 0.439 110 G N 3.465 112.183 108.800 -0.136 0.000 2.204 110 G HA2 -0.372 3.383 3.960 -0.342 0.000 0.244 110 G HA3 -0.372 3.535 3.960 -0.087 0.000 0.244 110 G C -0.391 174.476 174.900 -0.055 0.000 1.062 110 G CA 0.126 45.127 45.100 -0.164 0.000 0.798 110 G HN 0.069 8.111 8.290 -0.232 0.109 0.496 111 Q N -1.908 117.913 119.800 0.034 0.000 2.651 111 Q HA -0.055 4.332 4.340 0.077 0.000 0.224 111 Q C -0.796 175.274 176.000 0.118 0.000 1.094 111 Q CA 0.474 56.351 55.803 0.123 0.000 1.018 111 Q CB 0.633 29.505 28.738 0.224 0.000 1.292 111 Q HN -0.742 7.542 8.270 0.024 0.000 0.588 112 S N -1.820 113.887 115.700 0.012 0.000 2.404 112 S HA 0.024 4.465 4.470 -0.049 0.000 0.223 112 S C 0.224 174.728 174.600 -0.161 0.000 1.040 112 S CA 1.485 59.602 58.200 -0.138 0.000 0.957 112 S CB 0.490 63.485 63.200 -0.342 0.000 0.826 112 S HN 0.349 8.665 8.310 0.010 0.000 0.491 113 H N 1.086 120.221 119.070 0.107 0.000 2.911 113 H HA 0.015 4.598 4.556 0.045 0.000 0.273 113 H C -0.712 174.623 175.328 0.012 0.000 1.157 113 H CA -0.861 55.222 56.048 0.059 0.000 1.402 113 H CB -0.829 28.960 29.762 0.046 0.000 1.463 113 H HN -0.209 8.032 8.280 -0.066 0.000 0.475 114 K N 5.437 125.835 120.400 -0.005 0.000 2.401 114 K HA 0.077 3.876 4.320 -0.869 0.000 0.278 114 K C -1.131 175.305 176.600 -0.274 0.000 1.018 114 K CA -1.691 54.346 56.287 -0.417 0.000 0.981 114 K CB 0.465 32.725 32.500 -0.400 0.000 0.933 114 K HN 0.076 8.347 8.250 0.036 0.000 0.477 115 P HA -0.004 4.446 4.420 0.051 0.000 0.271 115 P C -2.130 175.212 177.300 0.069 0.000 1.218 115 P CA -0.189 62.877 63.100 -0.057 0.000 0.780 115 P CB 0.723 32.341 31.700 -0.136 0.000 0.901 116 V N 1.901 121.949 119.914 0.223 0.000 2.760 116 V HA 0.241 4.386 4.120 0.041 0.000 0.309 116 V C -2.034 173.935 176.094 -0.209 0.000 1.077 116 V CA -4.224 58.106 62.300 0.050 0.000 0.910 116 V CB 3.187 35.001 31.823 -0.016 0.000 1.008 116 V HN 0.048 8.432 8.190 0.323 0.000 0.424 117 P HA 0.265 3.977 4.420 -1.181 0.000 0.271 117 P C -2.207 174.873 177.300 -0.365 0.000 1.226 117 P CA -0.877 61.880 63.100 -0.572 0.000 0.765 117 P CB -0.654 30.876 31.700 -0.283 0.000 0.835 118 P HA 0.216 4.541 4.420 -0.158 0.000 0.282 118 P C -1.139 176.079 177.300 -0.138 0.000 1.286 118 P CA -0.367 62.610 63.100 -0.204 0.000 0.777 118 P CB 0.719 32.316 31.700 -0.172 0.000 1.184 119 T N -2.016 112.485 114.554 -0.087 0.000 3.487 119 T HA 0.046 4.357 4.350 -0.065 0.000 0.287 119 T C -0.931 173.744 174.700 -0.043 0.000 1.004 119 T CA 0.063 62.127 62.100 -0.061 0.000 0.977 119 T CB -0.418 68.421 68.868 -0.049 0.000 1.180 119 T HN -0.133 8.061 8.240 -0.077 0.000 0.490 120 Q N 2.010 121.785 119.800 -0.041 0.000 2.553 120 Q HA 0.093 4.421 4.340 -0.020 0.000 0.221 120 Q C 0.603 176.594 176.000 -0.015 0.000 1.219 120 Q CA -0.850 54.939 55.803 -0.023 0.000 0.955 120 Q CB -1.056 27.673 28.738 -0.015 0.000 1.399 120 Q HN -0.172 8.064 8.270 -0.056 0.000 0.551 121 S N 4.745 120.437 115.700 -0.014 0.000 2.389 121 S HA -0.303 4.161 4.470 -0.011 0.000 0.229 121 S C 0.306 174.905 174.600 -0.001 0.000 1.048 121 S CA 2.141 60.335 58.200 -0.009 0.000 1.117 121 S CB 0.347 63.542 63.200 -0.007 0.000 1.020 121 S HN 0.033 8.333 8.310 -0.016 0.000 0.430 122 G N -0.991 107.809 108.800 0.001 0.000 3.100 122 G HA2 0.033 4.000 3.960 0.012 0.000 0.233 122 G HA3 0.033 3.998 3.960 0.009 0.000 0.233 122 G C -2.459 172.445 174.900 0.006 0.000 3.794 122 G CA -0.895 44.210 45.100 0.007 0.000 0.453 122 G HN -0.180 8.109 8.290 -0.002 0.000 0.329 123 P HA 0.336 4.756 4.420 -0.000 0.000 0.275 123 P C -0.945 176.357 177.300 0.003 0.000 1.270 123 P CA -0.855 62.246 63.100 0.002 0.000 0.791 123 P CB 0.911 32.611 31.700 -0.001 0.000 1.089 124 S N -0.769 114.931 115.700 0.001 0.000 2.500 124 S HA 0.293 4.765 4.470 0.003 0.000 0.301 124 S C -0.465 174.134 174.600 -0.003 0.000 1.092 124 S CA -0.294 57.907 58.200 0.001 0.000 1.030 124 S CB 1.867 65.067 63.200 0.000 0.000 1.031 124 S HN -0.072 8.238 8.310 -0.001 0.000 0.483 125 S N 3.377 119.075 115.700 -0.003 0.000 2.617 125 S HA 0.147 4.611 4.470 -0.010 0.000 0.269 125 S C 0.126 174.721 174.600 -0.008 0.000 1.292 125 S CA 0.305 58.501 58.200 -0.007 0.000 1.010 125 S CB 0.526 63.721 63.200 -0.009 0.000 0.944 125 S HN 0.295 8.605 8.310 -0.000 0.000 0.536 126 G N 0.000 108.794 108.800 -0.010 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 126 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 126 G HN 0.000 8.282 8.290 -0.013 0.000 0.925