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 2d87_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIKQ MLLDWCRAKT RGYEHVDIQN FSSSWSDGMA FCALVHNFFP DATA SEQUENCE EAFDYGQLSP QNRRQNFEVA FSSAETHADC PQLLDTEDMV RLREPDWKCV DATA SEQUENCE YTYIQEFYRC LVQKGLVKTK KSSGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 2.113 117.811 115.700 -0.002 0.000 2.651 2 S HA 0.267 4.734 4.470 -0.005 0.000 0.291 2 S C -0.258 174.341 174.600 -0.002 0.000 1.141 2 S CA -0.637 57.561 58.200 -0.004 0.000 1.027 2 S CB 1.119 64.316 63.200 -0.006 0.000 1.043 2 S HN -0.117 8.192 8.310 -0.002 0.000 0.530 3 S N 1.948 117.646 115.700 -0.003 0.000 2.713 3 S HA 0.153 4.623 4.470 -0.001 0.000 0.277 3 S C 0.352 174.951 174.600 -0.002 0.000 1.168 3 S CA 0.029 58.228 58.200 -0.002 0.000 0.994 3 S CB 0.711 63.910 63.200 -0.002 0.000 1.054 3 S HN 0.188 8.495 8.310 -0.005 0.000 0.555 4 G N 1.148 109.948 108.800 -0.000 0.000 3.414 4 G HA2 -0.086 3.874 3.960 0.001 0.000 0.504 4 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.504 4 G C -0.630 174.271 174.900 0.003 0.000 0.936 4 G CA -0.441 44.659 45.100 0.001 0.000 0.748 4 G HN -0.113 8.177 8.290 -0.000 0.000 0.408 5 S N 2.750 118.453 115.700 0.004 0.000 2.343 5 S HA -0.149 4.324 4.470 0.006 0.000 0.219 5 S C 0.507 175.112 174.600 0.008 0.000 1.033 5 S CA 1.009 59.213 58.200 0.006 0.000 1.014 5 S CB 0.186 63.389 63.200 0.005 0.000 0.915 5 S HN 0.148 8.460 8.310 0.003 0.000 0.435 6 S N -0.031 115.674 115.700 0.009 0.000 2.638 6 S HA 0.237 4.716 4.470 0.015 0.000 0.298 6 S C -1.014 173.594 174.600 0.014 0.000 1.111 6 S CA -0.209 57.998 58.200 0.012 0.000 1.027 6 S CB 0.986 64.192 63.200 0.009 0.000 1.064 6 S HN -0.417 7.897 8.310 0.007 0.000 0.525 7 G N 2.024 110.837 108.800 0.023 0.000 2.618 7 G HA2 0.336 4.311 3.960 0.024 0.000 0.280 7 G HA3 0.336 4.314 3.960 0.030 0.000 0.280 7 G C -0.010 174.921 174.900 0.052 0.000 1.458 7 G CA -0.325 44.794 45.100 0.031 0.000 1.224 7 G HN 0.069 8.374 8.290 0.025 0.000 0.576 8 I N 4.213 124.818 120.570 0.059 0.000 2.361 8 I HA -0.424 3.764 4.170 0.030 0.000 0.251 8 I C 1.025 177.236 176.117 0.157 0.000 1.133 8 I CA 1.954 63.298 61.300 0.075 0.000 1.413 8 I CB 0.355 38.401 38.000 0.076 0.000 1.073 8 I HN 0.341 8.582 8.210 0.050 0.000 0.424 9 K N -1.877 118.636 120.400 0.189 0.000 2.360 9 K HA -0.374 4.186 4.320 0.400 0.000 0.201 9 K C 1.760 178.521 176.600 0.267 0.000 1.046 9 K CA 2.586 59.026 56.287 0.255 0.000 0.940 9 K CB -0.663 31.903 32.500 0.110 0.000 0.748 9 K HN -0.018 8.287 8.250 0.125 0.021 0.465 10 Q N -0.371 119.533 119.800 0.174 0.000 2.063 10 Q HA -0.131 4.311 4.340 0.170 0.000 0.194 10 Q C 1.896 178.004 176.000 0.181 0.000 0.974 10 Q CA 2.620 58.517 55.803 0.157 0.000 0.827 10 Q CB 0.038 28.834 28.738 0.096 0.000 0.902 10 Q HN -0.445 7.725 8.270 0.132 0.179 0.462 11 M N 0.224 119.908 119.600 0.140 0.000 2.260 11 M HA -0.381 4.194 4.480 0.159 0.000 0.261 11 M C 2.215 178.653 176.300 0.229 0.000 1.066 11 M CA 3.551 58.939 55.300 0.146 0.000 1.082 11 M CB -0.337 32.299 32.600 0.061 0.000 1.388 11 M HN -0.707 7.647 8.290 0.106 0.000 0.419 12 L N -1.238 120.128 121.223 0.237 0.000 2.027 12 L HA -0.316 4.184 4.340 0.267 0.000 0.206 12 L C 2.094 179.308 176.870 0.574 0.000 1.074 12 L CA 2.586 57.635 54.840 0.349 0.000 0.745 12 L CB -0.676 41.551 42.059 0.280 0.000 0.898 12 L HN -0.107 8.213 8.230 0.204 0.032 0.433 13 L N -0.455 121.077 121.223 0.515 0.000 2.056 13 L HA -0.363 4.220 4.340 0.406 0.000 0.207 13 L C 1.424 178.448 176.870 0.257 0.000 1.078 13 L CA 3.237 58.288 54.840 0.353 0.000 0.749 13 L CB -0.285 41.864 42.059 0.151 0.000 0.901 13 L HN -0.502 7.925 8.230 0.459 0.079 0.433 14 D N -1.716 118.828 120.400 0.240 0.000 2.218 14 D HA -0.284 4.429 4.640 0.121 0.000 0.204 14 D C 1.689 178.134 176.300 0.241 0.000 0.976 14 D CA 3.462 57.574 54.000 0.187 0.000 0.853 14 D CB 0.214 41.111 40.800 0.161 0.000 0.939 14 D HN -0.079 8.440 8.370 0.247 0.000 0.481 15 W N 1.000 122.396 121.300 0.159 0.000 2.413 15 W HA -0.207 4.548 4.660 0.158 0.000 0.315 15 W C 1.681 178.327 176.519 0.212 0.000 1.186 15 W CA 3.913 61.371 57.345 0.188 0.000 1.326 15 W CB 0.398 29.997 29.460 0.232 0.000 1.153 15 W HN -0.361 8.001 8.180 0.506 0.121 0.489 16 C N -1.111 118.371 119.300 0.303 0.000 2.369 16 C HA -0.628 3.651 4.460 -0.302 0.000 0.273 16 C C 2.554 177.434 174.990 -0.183 0.000 1.172 16 C CA 5.086 64.120 59.018 0.028 0.000 1.791 16 C CB -1.184 26.806 27.740 0.418 0.000 2.086 16 C HN -0.019 8.643 8.230 0.720 0.000 0.459 17 R N -1.067 119.388 120.500 -0.075 0.000 2.080 17 R HA -0.340 3.918 4.340 -0.137 0.000 0.236 17 R C 2.658 178.874 176.300 -0.139 0.000 1.137 17 R CA 3.235 59.272 56.100 -0.106 0.000 0.943 17 R CB -0.601 29.671 30.300 -0.047 0.000 0.846 17 R HN -0.633 7.655 8.270 0.034 0.003 0.431 18 A N -1.071 121.664 122.820 -0.141 0.000 1.997 18 A HA -0.227 4.047 4.320 -0.075 0.000 0.221 18 A C 1.899 179.367 177.584 -0.194 0.000 1.172 18 A CA 2.820 54.775 52.037 -0.137 0.000 0.645 18 A CB -0.932 18.008 19.000 -0.101 0.000 0.813 18 A HN -0.380 7.642 8.150 -0.097 0.069 0.454 19 K N -6.906 113.288 120.400 -0.344 0.000 2.323 19 K HA 0.034 4.238 4.320 -0.193 0.000 0.197 19 K C -0.107 176.370 176.600 -0.206 0.000 1.043 19 K CA 0.514 56.619 56.287 -0.303 0.000 0.997 19 K CB 0.323 32.548 32.500 -0.459 0.000 0.807 19 K HN -0.525 7.315 8.250 -0.467 0.130 0.497 20 T N 0.170 114.595 114.554 -0.215 0.000 3.243 20 T HA 0.069 4.337 4.350 -0.136 0.000 0.264 20 T C -0.401 174.333 174.700 0.057 0.000 1.000 20 T CA -0.600 61.403 62.100 -0.161 0.000 0.901 20 T CB -0.245 68.385 68.868 -0.396 0.000 1.083 20 T HN -0.687 7.266 8.240 -0.247 0.139 0.559 21 R N 1.756 122.267 120.500 0.018 0.000 2.401 21 R HA -0.157 4.166 4.340 -0.028 0.000 0.299 21 R C 0.821 177.107 176.300 -0.024 0.000 1.064 21 R CA 1.070 57.161 56.100 -0.015 0.000 1.000 21 R CB -0.027 30.247 30.300 -0.044 0.000 0.973 21 R HN -0.655 7.513 8.270 -0.024 0.087 0.438 22 G N 3.326 112.099 108.800 -0.045 0.000 2.399 22 G HA2 -0.288 3.619 3.960 -0.089 0.000 0.216 22 G HA3 -0.288 3.582 3.960 -0.150 0.000 0.216 22 G C -0.716 174.111 174.900 -0.122 0.000 1.096 22 G CA -0.371 44.667 45.100 -0.104 0.000 0.650 22 G HN 0.376 8.644 8.290 -0.037 0.000 0.512 23 Y N 1.747 121.936 120.300 -0.184 0.000 2.996 23 Y HA -0.345 4.080 4.550 -0.208 0.000 0.347 23 Y C -0.095 175.646 175.900 -0.266 0.000 1.276 23 Y CA 0.697 58.658 58.100 -0.231 0.000 1.601 23 Y CB 0.564 38.855 38.460 -0.283 0.000 1.193 23 Y HN -0.364 7.862 8.280 0.054 0.086 0.582 24 E N 3.849 123.913 120.200 -0.227 0.000 2.345 24 E HA -0.113 4.138 4.350 -0.165 0.000 0.259 24 E C 0.141 176.331 176.600 -0.683 0.000 1.117 24 E CA -0.380 55.835 56.400 -0.307 0.000 0.913 24 E CB 0.849 30.446 29.700 -0.172 0.000 1.057 24 E HN 0.178 8.410 8.360 -0.215 0.000 0.432 25 H N -5.343 113.742 119.070 0.026 0.000 2.731 25 H HA -0.390 4.160 4.556 -0.012 0.000 0.305 25 H C -1.860 173.468 175.328 -0.000 0.000 1.132 25 H CA 0.514 56.564 56.048 0.004 0.000 1.148 25 H CB -2.611 27.145 29.762 -0.009 0.000 1.379 25 H HN 0.282 8.541 8.280 -0.035 0.000 0.398 26 V N -1.313 118.560 119.914 -0.068 0.000 2.971 26 V HA 0.123 4.213 4.120 -0.050 0.000 0.309 26 V C -2.212 173.810 176.094 -0.120 0.000 1.130 26 V CA -0.819 61.430 62.300 -0.085 0.000 0.964 26 V CB 2.995 34.743 31.823 -0.125 0.000 1.029 26 V HN -0.771 7.319 8.190 -0.111 0.034 0.427 27 D N 2.991 123.288 120.400 -0.171 0.000 2.369 27 D HA 0.106 4.657 4.640 -0.150 0.000 0.212 27 D C -1.326 174.840 176.300 -0.222 0.000 1.326 27 D CA 0.157 54.060 54.000 -0.162 0.000 0.933 27 D CB 1.884 42.623 40.800 -0.103 0.000 1.516 27 D HN 0.200 8.440 8.370 -0.217 0.000 0.557 28 I N 4.055 124.479 120.570 -0.243 0.000 2.363 28 I HA -0.041 3.909 4.170 -0.367 0.000 0.292 28 I C -0.544 175.476 176.117 -0.161 0.000 1.075 28 I CA 0.109 61.252 61.300 -0.263 0.000 1.333 28 I CB -0.630 37.234 38.000 -0.227 0.000 1.415 28 I HN 0.307 8.390 8.210 -0.212 0.000 0.502 29 Q N 7.406 127.114 119.800 -0.153 0.000 2.313 29 Q HA 0.027 4.310 4.340 -0.095 0.000 0.263 29 Q C -1.338 174.583 176.000 -0.133 0.000 0.820 29 Q CA 0.054 55.790 55.803 -0.111 0.000 0.974 29 Q CB 2.555 31.247 28.738 -0.076 0.000 1.156 29 Q HN 0.214 8.381 8.270 -0.171 0.000 0.517 30 N N -5.481 113.128 118.700 -0.150 0.000 3.171 30 N HA 0.033 4.557 4.740 -0.361 0.000 0.239 30 N C -2.171 173.324 175.510 -0.026 0.000 1.275 30 N CA -0.626 52.319 53.050 -0.176 0.000 0.920 30 N CB 1.182 39.645 38.487 -0.041 0.000 1.554 30 N HN -0.722 7.588 8.380 -0.115 0.000 0.504 31 F N -2.623 117.505 119.950 0.296 0.000 2.869 31 F HA 0.162 4.887 4.527 0.331 0.000 0.298 31 F C -0.420 175.557 175.800 0.296 0.000 1.235 31 F CA -0.422 57.721 58.000 0.239 0.000 1.402 31 F CB -1.796 37.237 39.000 0.055 0.000 1.142 31 F HN 0.497 8.779 8.300 -0.031 0.000 0.529 32 S N -1.339 114.590 115.700 0.382 0.000 2.559 32 S HA 0.079 4.781 4.470 0.387 0.000 0.212 32 S C 0.040 174.819 174.600 0.299 0.000 0.994 32 S CA 1.736 60.128 58.200 0.320 0.000 0.903 32 S CB 2.131 65.451 63.200 0.199 0.000 0.861 32 S HN -0.585 7.790 8.310 0.307 0.119 0.601 33 S N -3.029 112.815 115.700 0.240 0.000 2.604 33 S HA 0.112 4.822 4.470 0.230 -0.102 0.235 33 S C 1.315 176.010 174.600 0.159 0.000 1.043 33 S CA 0.128 58.446 58.200 0.197 0.000 0.997 33 S CB 1.805 65.080 63.200 0.125 0.000 0.956 33 S HN -0.216 8.215 8.310 0.201 0.000 0.535 34 S N 4.031 119.817 115.700 0.143 0.000 2.469 34 S HA -0.189 4.201 4.470 -0.133 0.000 0.238 34 S C -0.631 173.766 174.600 -0.339 0.000 0.998 34 S CA 3.025 61.152 58.200 -0.122 0.000 0.957 34 S CB -0.038 63.019 63.200 -0.238 0.000 0.764 34 S HN -0.600 7.839 8.310 0.215 0.000 0.514 35 W N -5.054 116.217 121.300 -0.049 0.000 2.599 35 W HA 0.235 4.746 4.660 -0.247 0.000 0.396 35 W C -0.206 176.387 176.519 0.124 0.000 0.944 35 W CA -1.838 55.421 57.345 -0.142 0.000 2.042 35 W CB -0.353 28.887 29.460 -0.367 0.000 1.184 35 W HN -0.305 8.095 8.180 0.477 0.065 0.604 36 S N 0.235 116.134 115.700 0.332 0.000 2.503 36 S HA -0.101 4.670 4.470 0.502 0.000 0.217 36 S C 0.466 175.268 174.600 0.336 0.000 0.999 36 S CA 2.381 60.800 58.200 0.365 0.000 0.914 36 S CB 1.060 64.406 63.200 0.244 0.000 0.782 36 S HN -0.354 7.918 8.310 0.225 0.173 0.520 37 D N 0.871 121.409 120.400 0.230 0.000 2.162 37 D HA -0.118 4.622 4.640 0.167 0.000 0.205 37 D C 0.392 176.852 176.300 0.267 0.000 0.964 37 D CA 1.922 56.030 54.000 0.181 0.000 0.847 37 D CB 1.045 41.889 40.800 0.074 0.000 0.988 37 D HN -0.532 7.900 8.370 0.160 0.034 0.480 38 G N -2.746 106.196 108.800 0.237 0.000 2.561 38 G HA2 -0.408 3.500 3.960 -0.086 0.000 0.203 38 G HA3 -0.408 3.748 3.960 0.327 0.000 0.203 38 G C 0.908 175.837 174.900 0.049 0.000 1.101 38 G CA 0.286 45.488 45.100 0.170 0.000 0.711 38 G HN -0.309 8.069 8.290 0.147 0.000 0.511 39 M N 3.197 122.839 119.600 0.070 0.000 2.089 39 M HA -0.529 4.060 4.480 0.182 0.000 0.257 39 M C 1.132 177.502 176.300 0.116 0.000 1.071 39 M CA 4.415 59.797 55.300 0.136 0.000 1.096 39 M CB -0.148 32.526 32.600 0.122 0.000 1.330 39 M HN -0.179 8.365 8.290 0.068 -0.213 0.403 40 A N -0.591 122.154 122.820 -0.125 0.000 1.870 40 A HA -0.412 3.632 4.320 -0.459 0.000 0.219 40 A C 1.782 179.146 177.584 -0.366 0.000 1.286 40 A CA 3.519 55.280 52.037 -0.460 0.000 0.682 40 A CB -1.094 17.355 19.000 -0.920 0.000 0.844 40 A HN 0.115 8.193 8.150 -0.118 0.001 0.460 41 F N -1.673 118.163 119.950 -0.190 0.000 2.045 41 F HA -0.462 4.183 4.527 0.196 0.000 0.297 41 F C 2.300 178.043 175.800 -0.095 0.000 1.114 41 F CA 3.797 61.753 58.000 -0.073 0.000 1.207 41 F CB -0.769 38.020 39.000 -0.352 0.000 0.964 41 F HN -0.536 7.594 8.300 -0.283 0.000 0.486 42 C N -0.956 118.442 119.300 0.162 0.000 2.336 42 C HA -0.654 3.916 4.460 0.182 0.000 0.275 42 C C 1.777 176.887 174.990 0.199 0.000 1.175 42 C CA 5.979 65.181 59.018 0.308 0.000 1.771 42 C CB -0.562 27.533 27.740 0.590 0.000 2.030 42 C HN -0.699 7.618 8.230 0.145 0.000 0.442 43 A N -0.104 122.584 122.820 -0.219 0.000 1.873 43 A HA -0.450 2.893 4.320 -1.627 0.000 0.219 43 A C 1.543 178.605 177.584 -0.871 0.000 1.269 43 A CA 3.257 54.592 52.037 -1.171 0.000 0.671 43 A CB -0.850 17.279 19.000 -1.452 0.000 0.842 43 A HN 0.114 8.344 8.150 0.133 0.000 0.460 44 L N -2.529 118.335 121.223 -0.598 0.000 2.054 44 L HA -0.334 3.656 4.340 -0.583 0.000 0.220 44 L C 1.956 178.507 176.870 -0.531 0.000 1.081 44 L CA 3.173 57.768 54.840 -0.408 0.000 0.780 44 L CB -0.232 41.868 42.059 0.069 0.000 0.893 44 L HN -0.446 7.474 8.230 -0.516 0.000 0.438 45 V N -1.704 118.185 119.914 -0.040 0.000 2.239 45 V HA -0.626 3.857 4.120 0.605 0.000 0.242 45 V C 1.490 177.696 176.094 0.187 0.000 1.038 45 V CA 3.546 66.011 62.300 0.274 0.000 1.002 45 V CB -0.682 31.395 31.823 0.424 0.000 0.641 45 V HN -0.538 7.603 8.190 0.068 0.089 0.449 46 H N 0.723 119.978 119.070 0.309 0.000 2.375 46 H HA -0.441 4.383 4.556 0.202 -0.147 0.289 46 H C 1.456 176.746 175.328 -0.065 0.000 1.121 46 H CA 3.647 59.739 56.048 0.073 0.000 1.207 46 H CB -0.033 29.579 29.762 -0.251 0.000 1.355 46 H HN 0.397 8.967 8.280 0.656 0.103 0.486 47 N N -2.151 116.427 118.700 -0.203 0.000 2.060 47 N HA -0.280 4.395 4.740 -0.108 0.000 0.195 47 N C 1.559 176.855 175.510 -0.356 0.000 1.028 47 N CA 2.694 55.563 53.050 -0.302 0.000 0.861 47 N CB 0.128 38.336 38.487 -0.465 0.000 1.029 47 N HN -0.341 7.884 8.380 -0.236 0.013 0.428 48 F N -3.643 116.251 119.950 -0.094 0.000 2.060 48 F HA -0.160 4.119 4.527 -0.414 0.000 0.295 48 F C 0.704 176.108 175.800 -0.660 0.000 1.120 48 F CA 2.581 60.316 58.000 -0.442 0.000 1.205 48 F CB 0.571 39.269 39.000 -0.504 0.000 0.986 48 F HN -0.325 7.189 8.300 -1.157 0.092 0.470 49 F N -4.210 115.916 119.950 0.294 0.000 2.451 49 F HA 0.392 4.989 4.527 0.117 0.000 0.367 49 F C -1.323 174.522 175.800 0.075 0.000 1.100 49 F CA -2.851 55.282 58.000 0.221 0.000 1.171 49 F CB 0.153 39.427 39.000 0.457 0.000 1.405 49 F HN -0.744 7.801 8.300 0.409 0.000 0.482 50 P HA -0.083 3.553 4.420 -1.365 -0.035 0.217 50 P C 1.022 178.243 177.300 -0.131 0.000 1.151 50 P CA 1.706 64.421 63.100 -0.641 0.000 0.828 50 P CB 0.425 31.692 31.700 -0.722 0.000 0.788 51 E N -1.322 118.906 120.200 0.047 0.000 2.204 51 E HA -0.351 4.051 4.350 0.087 0.000 0.194 51 E C 0.814 177.539 176.600 0.207 0.000 0.989 51 E CA 2.241 58.715 56.400 0.122 0.000 0.824 51 E CB -1.688 28.091 29.700 0.131 0.000 0.756 51 E HN 0.375 8.767 8.360 0.055 0.000 0.477 52 A N -0.434 122.586 122.820 0.333 0.000 1.948 52 A HA -0.183 4.285 4.320 0.247 0.000 0.220 52 A C -0.200 177.647 177.584 0.438 0.000 1.177 52 A CA 1.665 53.927 52.037 0.374 0.000 0.636 52 A CB 0.072 19.368 19.000 0.493 0.000 0.815 52 A HN 0.133 8.389 8.150 0.384 0.125 0.449 53 F N -5.115 114.964 119.950 0.215 0.000 2.693 53 F HA 0.170 4.790 4.527 0.156 0.000 0.309 53 F C -2.567 173.411 175.800 0.298 0.000 1.129 53 F CA -1.867 56.260 58.000 0.211 0.000 0.948 53 F CB 1.605 40.720 39.000 0.191 0.000 1.315 53 F HN -0.772 7.737 8.300 0.368 0.012 0.447 54 D N 0.945 121.391 120.400 0.076 0.000 2.264 54 D HA 0.156 4.765 4.640 -0.052 0.000 0.250 54 D C -0.568 175.671 176.300 -0.102 0.000 1.113 54 D CA -0.231 53.748 54.000 -0.036 0.000 0.871 54 D CB 0.979 41.806 40.800 0.046 0.000 1.167 54 D HN -0.312 8.211 8.370 0.256 0.000 0.447 55 Y N 6.568 126.585 120.300 -0.471 0.000 2.163 55 Y HA -0.170 4.289 4.550 -0.151 0.000 0.288 55 Y C 1.559 177.385 175.900 -0.124 0.000 1.112 55 Y CA 3.374 61.254 58.100 -0.368 0.000 1.104 55 Y CB 0.670 38.694 38.460 -0.728 0.000 1.016 55 Y HN -0.008 8.061 8.280 -0.351 0.000 0.497 56 G N -2.564 106.136 108.800 -0.166 0.000 2.501 56 G HA2 -0.277 3.542 3.960 -0.236 0.000 0.220 56 G HA3 -0.277 3.634 3.960 -0.081 0.000 0.220 56 G C 0.526 175.348 174.900 -0.130 0.000 1.114 56 G CA 1.115 46.119 45.100 -0.161 0.000 0.757 56 G HN 0.314 8.549 8.290 -0.093 0.000 0.559 57 Q N -1.284 118.466 119.800 -0.083 0.000 2.123 57 Q HA -0.130 4.190 4.340 -0.034 0.000 0.199 57 Q C 0.426 176.400 176.000 -0.043 0.000 0.966 57 Q CA 1.244 57.026 55.803 -0.035 0.000 0.845 57 Q CB -0.121 28.628 28.738 0.019 0.000 0.907 57 Q HN 0.059 8.213 8.270 -0.075 0.071 0.439 58 L N -1.947 119.240 121.223 -0.059 0.000 2.476 58 L HA -0.077 4.260 4.340 -0.006 0.000 0.255 58 L C -0.405 176.390 176.870 -0.126 0.000 1.218 58 L CA 0.484 55.292 54.840 -0.053 0.000 0.819 58 L CB 0.574 42.628 42.059 -0.009 0.000 1.119 58 L HN -0.525 7.562 8.230 -0.071 0.100 0.485 59 S N -1.748 113.896 115.700 -0.092 0.000 2.568 59 S HA 0.362 4.726 4.470 -0.176 0.000 0.293 59 S C -1.330 173.209 174.600 -0.102 0.000 1.089 59 S CA -1.872 56.258 58.200 -0.117 0.000 0.945 59 S CB 2.058 65.215 63.200 -0.071 0.000 1.077 59 S HN -0.023 8.260 8.310 -0.045 0.000 0.485 60 P HA -0.082 4.344 4.420 -0.076 -0.052 0.221 60 P C -0.071 177.213 177.300 -0.026 0.000 1.150 60 P CA 1.312 64.357 63.100 -0.091 0.000 0.800 60 P CB 0.685 32.306 31.700 -0.132 0.000 0.787 61 Q N -2.722 117.060 119.800 -0.031 0.000 2.170 61 Q HA -0.222 4.116 4.340 -0.003 0.000 0.203 61 Q C -0.730 175.276 176.000 0.011 0.000 0.976 61 Q CA 1.336 57.134 55.803 -0.009 0.000 0.858 61 Q CB -0.315 28.413 28.738 -0.016 0.000 0.907 61 Q HN -0.015 8.199 8.270 -0.052 0.025 0.433 62 N N -0.853 117.856 118.700 0.015 0.000 2.405 62 N HA -0.044 4.712 4.740 0.027 0.000 0.260 62 N C 0.547 176.105 175.510 0.081 0.000 1.152 62 N CA 0.461 53.534 53.050 0.037 0.000 0.948 62 N CB -0.132 38.377 38.487 0.037 0.000 1.111 62 N HN -0.776 7.581 8.380 -0.001 0.023 0.485 63 R N 3.148 123.686 120.500 0.063 0.000 2.127 63 R HA -0.049 4.393 4.340 0.170 0.000 0.217 63 R C 1.434 177.773 176.300 0.066 0.000 1.074 63 R CA 3.244 59.388 56.100 0.073 0.000 0.991 63 R CB 0.328 30.614 30.300 -0.023 0.000 0.895 63 R HN 0.128 8.417 8.270 0.032 0.000 0.450 64 R N -2.009 118.518 120.500 0.045 0.000 2.048 64 R HA -0.165 4.184 4.340 0.015 0.000 0.221 64 R C 1.433 177.826 176.300 0.156 0.000 1.174 64 R CA 3.269 59.407 56.100 0.062 0.000 0.971 64 R CB -0.431 29.882 30.300 0.021 0.000 0.863 64 R HN 0.092 8.382 8.270 0.034 0.000 0.439 65 Q N -1.098 118.767 119.800 0.108 0.000 2.065 65 Q HA -0.371 4.022 4.340 0.088 0.000 0.213 65 Q C 2.214 178.290 176.000 0.127 0.000 1.012 65 Q CA 3.197 59.061 55.803 0.101 0.000 0.876 65 Q CB -0.910 27.872 28.738 0.073 0.000 0.954 65 Q HN 0.351 8.667 8.270 0.077 0.000 0.413 66 N N -1.388 117.410 118.700 0.163 0.000 2.061 66 N HA -0.309 4.501 4.740 0.115 0.000 0.193 66 N C 2.417 177.986 175.510 0.098 0.000 1.030 66 N CA 2.922 56.066 53.050 0.157 0.000 0.856 66 N CB -0.432 38.178 38.487 0.206 0.000 1.023 66 N HN -0.570 7.907 8.380 0.162 0.000 0.424 67 F N 0.282 120.219 119.950 -0.021 0.000 2.022 67 F HA -0.311 4.002 4.527 -0.357 0.000 0.293 67 F C 1.967 177.676 175.800 -0.152 0.000 1.142 67 F CA 3.527 61.438 58.000 -0.149 0.000 1.177 67 F CB -0.330 38.711 39.000 0.070 0.000 0.982 67 F HN -0.341 8.241 8.300 0.600 0.078 0.473 68 E N -0.852 119.533 120.200 0.309 0.000 2.045 68 E HA -0.429 4.181 4.350 0.433 0.000 0.212 68 E C 2.678 179.324 176.600 0.076 0.000 1.039 68 E CA 3.434 59.986 56.400 0.253 0.000 0.860 68 E CB -0.745 29.044 29.700 0.149 0.000 0.776 68 E HN -0.071 8.496 8.360 0.346 0.000 0.467 69 V N 0.556 120.468 119.914 -0.004 0.000 2.277 69 V HA -0.482 3.586 4.120 -0.086 0.000 0.253 69 V C 2.290 178.174 176.094 -0.348 0.000 1.067 69 V CA 4.369 66.594 62.300 -0.125 0.000 1.047 69 V CB -0.350 31.436 31.823 -0.062 0.000 0.649 69 V HN -0.047 8.170 8.190 0.044 0.000 0.447 70 A N -1.525 121.058 122.820 -0.395 0.000 1.940 70 A HA -0.302 3.648 4.320 -0.617 0.000 0.219 70 A C 1.998 179.289 177.584 -0.489 0.000 1.176 70 A CA 2.960 54.676 52.037 -0.535 0.000 0.631 70 A CB -0.793 17.868 19.000 -0.565 0.000 0.814 70 A HN -0.453 7.467 8.150 -0.278 0.064 0.446 71 F N -1.910 117.889 119.950 -0.250 0.000 2.098 71 F HA -0.140 4.275 4.527 -0.187 0.000 0.294 71 F C 2.255 177.982 175.800 -0.122 0.000 1.107 71 F CA 1.777 59.664 58.000 -0.189 0.000 1.234 71 F CB -0.160 38.736 39.000 -0.174 0.000 1.002 71 F HN -0.293 7.669 8.300 -0.358 0.123 0.472 72 S N 0.509 116.250 115.700 0.069 0.000 2.351 72 S HA -0.473 4.015 4.470 0.030 0.000 0.220 72 S C 2.286 176.849 174.600 -0.062 0.000 1.035 72 S CA 3.611 61.813 58.200 0.004 0.000 1.031 72 S CB -0.478 62.717 63.200 -0.008 0.000 0.928 72 S HN 0.437 8.691 8.310 0.083 0.106 0.433 73 S N 2.771 118.376 115.700 -0.159 0.000 2.409 73 S HA -0.413 3.998 4.470 -0.098 0.000 0.237 73 S C 1.788 176.356 174.600 -0.054 0.000 1.060 73 S CA 3.780 61.882 58.200 -0.164 0.000 1.052 73 S CB -0.459 62.416 63.200 -0.541 0.000 0.871 73 S HN 0.276 8.346 8.310 -0.224 0.105 0.465 74 A N 1.353 124.179 122.820 0.010 0.000 1.835 74 A HA -0.199 4.290 4.320 0.283 0.000 0.213 74 A C 1.016 178.660 177.584 0.099 0.000 1.210 74 A CA 2.548 54.680 52.037 0.158 0.000 0.605 74 A CB -0.354 18.723 19.000 0.128 0.000 0.860 74 A HN -0.635 7.363 8.150 -0.038 0.129 0.447 75 E N -0.894 119.351 120.200 0.075 0.000 2.253 75 E HA -0.435 4.122 4.350 0.084 -0.156 0.202 75 E C 2.738 179.319 176.600 -0.032 0.000 1.014 75 E CA 2.931 59.358 56.400 0.046 0.000 0.823 75 E CB -0.197 29.525 29.700 0.036 0.000 0.736 75 E HN -0.390 8.021 8.360 0.085 0.000 0.478 76 T N 0.807 115.279 114.554 -0.136 0.000 2.505 76 T HA -0.359 3.890 4.350 -0.169 0.000 0.259 76 T C 1.382 175.942 174.700 -0.233 0.000 1.158 76 T CA 3.871 65.807 62.100 -0.273 0.000 1.190 76 T CB -0.078 68.454 68.868 -0.561 0.000 0.864 76 T HN 0.035 8.151 8.240 -0.125 0.050 0.413 77 H N -4.063 114.916 119.070 -0.152 0.000 2.885 77 H HA 0.192 4.697 4.556 -0.085 0.000 0.260 77 H C 0.269 175.512 175.328 -0.143 0.000 0.985 77 H CA 0.006 55.959 56.048 -0.158 0.000 1.210 77 H CB 1.327 30.955 29.762 -0.224 0.000 1.466 77 H HN -0.462 7.380 8.280 -0.730 0.000 0.493 78 A N -0.723 122.176 122.820 0.132 0.000 2.178 78 A HA -0.024 4.336 4.320 0.066 0.000 0.211 78 A C -1.408 176.246 177.584 0.118 0.000 1.157 78 A CA -0.136 51.980 52.037 0.131 0.000 0.780 78 A CB 1.239 20.433 19.000 0.323 0.000 0.828 78 A HN 0.117 8.344 8.150 0.129 0.000 0.476 79 D N -3.142 117.310 120.400 0.087 0.000 2.706 79 D HA -0.385 4.395 4.640 0.050 -0.110 0.230 79 D C -0.972 175.381 176.300 0.088 0.000 1.184 79 D CA 1.087 55.126 54.000 0.064 0.000 0.628 79 D CB -1.180 39.642 40.800 0.037 0.000 1.019 79 D HN -0.611 7.664 8.370 0.066 0.134 0.415 80 C N 0.933 120.325 119.300 0.153 0.000 2.536 80 C HA 0.175 4.712 4.460 0.129 0.000 0.396 80 C C -2.013 173.050 174.990 0.121 0.000 1.279 80 C CA -2.954 56.167 59.018 0.172 0.000 2.148 80 C CB 1.500 29.438 27.740 0.329 0.000 2.584 80 C HN -0.090 8.246 8.230 0.185 0.004 0.579 81 P HA 0.040 4.479 4.420 0.033 0.000 0.271 81 P C -1.539 175.810 177.300 0.081 0.000 1.220 81 P CA -0.105 63.027 63.100 0.053 0.000 0.768 81 P CB 0.585 32.301 31.700 0.027 0.000 0.848 82 Q N 2.652 122.455 119.800 0.004 0.000 2.423 82 Q HA 0.018 4.327 4.340 -0.052 0.000 0.235 82 Q C 0.303 176.220 176.000 -0.138 0.000 1.100 82 Q CA -0.001 55.729 55.803 -0.121 0.000 0.908 82 Q CB -1.113 27.463 28.738 -0.271 0.000 1.312 82 Q HN 0.172 8.432 8.270 -0.017 0.000 0.497 83 L N 2.849 124.045 121.223 -0.045 0.000 2.121 83 L HA -0.027 4.285 4.340 -0.045 0.000 0.200 83 L C 0.442 177.246 176.870 -0.111 0.000 1.077 83 L CA 0.609 55.430 54.840 -0.032 0.000 0.766 83 L CB 0.311 42.415 42.059 0.075 0.000 0.931 83 L HN 0.009 8.300 8.230 0.103 0.000 0.452 84 L N -1.973 119.168 121.223 -0.135 0.000 2.516 84 L HA -0.230 4.091 4.340 -0.031 0.000 0.288 84 L C -0.540 176.191 176.870 -0.230 0.000 1.246 84 L CA 0.770 55.535 54.840 -0.125 0.000 0.844 84 L CB -0.166 41.889 42.059 -0.007 0.000 1.106 84 L HN -0.516 7.674 8.230 -0.067 0.000 0.509 85 D N 2.683 123.023 120.400 -0.101 0.000 2.505 85 D HA 0.179 4.714 4.640 -0.175 0.000 0.242 85 D C 0.510 176.769 176.300 -0.069 0.000 1.136 85 D CA -0.473 53.460 54.000 -0.112 0.000 0.954 85 D CB 0.570 41.324 40.800 -0.076 0.000 1.002 85 D HN 0.339 8.691 8.370 -0.028 0.000 0.512 86 T N 3.448 117.967 114.554 -0.058 0.000 2.635 86 T HA -0.601 3.768 4.350 0.032 0.000 0.265 86 T C 1.556 176.174 174.700 -0.136 0.000 1.058 86 T CA 5.398 67.490 62.100 -0.014 0.000 1.162 86 T CB 0.166 69.089 68.868 0.091 0.000 0.859 86 T HN 0.089 8.229 8.240 -0.165 0.000 0.449 87 E N 0.846 120.989 120.200 -0.094 0.000 2.070 87 E HA -0.357 3.939 4.350 -0.090 0.000 0.197 87 E C 2.191 178.736 176.600 -0.092 0.000 1.004 87 E CA 3.231 59.578 56.400 -0.088 0.000 0.805 87 E CB -0.817 28.845 29.700 -0.064 0.000 0.744 87 E HN 0.332 8.644 8.360 -0.081 -0.000 0.451 88 D N -0.964 119.391 120.400 -0.077 0.000 2.183 88 D HA -0.090 4.519 4.640 -0.052 0.000 0.203 88 D C 2.326 178.587 176.300 -0.066 0.000 0.969 88 D CA 2.660 56.626 54.000 -0.057 0.000 0.842 88 D CB -0.142 40.635 40.800 -0.038 0.000 0.957 88 D HN -0.061 8.178 8.370 -0.072 0.088 0.484 89 M N -1.169 118.370 119.600 -0.101 0.000 2.159 89 M HA -0.283 4.199 4.480 0.003 0.000 0.263 89 M C 1.988 178.139 176.300 -0.247 0.000 1.063 89 M CA 1.783 57.001 55.300 -0.137 0.000 1.110 89 M CB -0.714 31.754 32.600 -0.220 0.000 1.374 89 M HN 0.192 8.198 8.290 -0.101 0.223 0.411 90 V N -1.948 117.781 119.914 -0.308 0.000 2.214 90 V HA -0.438 3.505 4.120 -0.296 0.000 0.245 90 V C 1.399 177.430 176.094 -0.106 0.000 1.047 90 V CA 3.271 65.430 62.300 -0.235 0.000 0.998 90 V CB -0.030 31.681 31.823 -0.186 0.000 0.633 90 V HN 0.204 8.205 8.190 -0.298 0.011 0.446 91 R N -2.671 117.783 120.500 -0.076 0.000 2.113 91 R HA -0.333 3.988 4.340 -0.031 0.000 0.244 91 R C 1.114 177.404 176.300 -0.017 0.000 1.142 91 R CA 1.995 58.072 56.100 -0.038 0.000 0.953 91 R CB -0.539 29.741 30.300 -0.032 0.000 0.860 91 R HN -0.847 7.370 8.270 -0.088 0.000 0.438 92 L N 1.751 122.965 121.223 -0.014 0.000 2.615 92 L HA -0.162 4.190 4.340 0.020 0.000 0.271 92 L C 0.850 177.745 176.870 0.042 0.000 1.183 92 L CA 0.040 54.891 54.840 0.019 0.000 0.933 92 L CB 0.107 42.184 42.059 0.031 0.000 1.199 92 L HN -0.400 7.810 8.230 -0.032 0.001 0.487 93 R N 0.756 121.285 120.500 0.049 0.000 2.133 93 R HA -0.365 4.007 4.340 0.053 0.000 0.247 93 R C -0.352 176.008 176.300 0.099 0.000 1.151 93 R CA 2.154 58.292 56.100 0.063 0.000 0.971 93 R CB 0.255 30.591 30.300 0.059 0.000 0.866 93 R HN 0.154 8.448 8.270 0.040 0.000 0.447 94 E N -5.828 114.444 120.200 0.120 0.000 2.331 94 E HA 0.326 4.794 4.350 0.197 0.000 0.275 94 E C -2.633 174.085 176.600 0.197 0.000 0.895 94 E CA -3.536 52.968 56.400 0.174 0.000 0.753 94 E CB 2.112 31.917 29.700 0.175 0.000 1.216 94 E HN -0.515 7.889 8.360 0.102 0.017 0.434 95 P HA -0.039 4.533 4.420 0.253 0.000 0.269 95 P C -1.398 176.041 177.300 0.232 0.000 1.252 95 P CA -0.367 62.909 63.100 0.294 0.000 0.780 95 P CB 0.371 32.339 31.700 0.447 0.000 0.829 96 D N 5.246 125.721 120.400 0.124 0.000 2.536 96 D HA -0.267 4.386 4.640 0.022 0.000 0.260 96 D C 1.978 178.261 176.300 -0.028 0.000 1.270 96 D CA 1.093 55.088 54.000 -0.009 0.000 0.934 96 D CB 0.146 40.874 40.800 -0.121 0.000 1.129 96 D HN 0.005 8.439 8.370 0.107 0.000 0.533 97 W N 4.377 125.745 121.300 0.113 0.000 2.305 97 W HA -0.277 4.514 4.660 0.111 -0.064 0.308 97 W C 0.705 177.246 176.519 0.036 0.000 1.226 97 W CA 2.694 60.100 57.345 0.103 0.000 1.253 97 W CB -1.125 28.429 29.460 0.155 0.000 1.146 97 W HN 0.350 8.722 8.180 0.320 0.000 0.507 98 K N -0.521 119.255 120.400 -1.039 0.000 2.173 98 K HA -0.352 3.446 4.320 -0.870 0.000 0.207 98 K C 2.079 178.519 176.600 -0.266 0.000 1.046 98 K CA 2.733 58.458 56.287 -0.937 0.000 0.929 98 K CB -0.684 31.124 32.500 -1.154 0.000 0.720 98 K HN 0.241 7.292 8.250 -1.987 0.007 0.453 99 C N -1.815 117.386 119.300 -0.166 0.000 2.602 99 C HA -0.075 4.374 4.460 -0.017 0.000 0.282 99 C C 1.721 176.747 174.990 0.060 0.000 1.313 99 C CA 2.916 61.921 59.018 -0.023 0.000 1.699 99 C CB 0.674 28.409 27.740 -0.009 0.000 2.124 99 C HN 0.015 7.950 8.230 -0.222 0.162 0.509 100 V N 0.936 120.892 119.914 0.070 0.000 2.277 100 V HA -0.659 3.569 4.120 0.181 0.000 0.253 100 V C 1.245 177.281 176.094 -0.097 0.000 1.067 100 V CA 4.973 67.297 62.300 0.040 0.000 1.047 100 V CB -0.339 31.428 31.823 -0.093 0.000 0.649 100 V HN -0.353 7.880 8.190 0.072 0.000 0.447 101 Y N -1.019 119.095 120.300 -0.311 0.000 2.151 101 Y HA -0.529 3.569 4.550 -0.754 0.000 0.284 101 Y C 1.247 177.048 175.900 -0.165 0.000 1.166 101 Y CA 3.705 61.557 58.100 -0.414 0.000 1.163 101 Y CB -0.431 37.863 38.460 -0.276 0.000 0.974 101 Y HN 0.300 8.586 8.280 0.017 0.004 0.511 102 T N 2.294 116.846 114.554 -0.003 0.000 2.652 102 T HA -0.536 3.725 4.350 -0.149 0.000 0.267 102 T C 1.242 175.901 174.700 -0.069 0.000 1.039 102 T CA 5.373 67.443 62.100 -0.051 0.000 1.153 102 T CB -0.574 68.338 68.868 0.072 0.000 0.863 102 T HN -0.221 8.011 8.240 0.163 0.106 0.428 103 Y N 2.559 122.821 120.300 -0.062 0.000 2.053 103 Y HA -0.517 4.058 4.550 0.041 0.000 0.277 103 Y C 1.642 177.567 175.900 0.042 0.000 1.159 103 Y CA 3.842 61.957 58.100 0.025 0.000 1.125 103 Y CB -0.151 38.369 38.460 0.101 0.000 0.969 103 Y HN -0.763 7.633 8.280 0.193 0.000 0.492 104 I N -2.442 118.200 120.570 0.120 0.000 2.143 104 I HA -0.608 3.758 4.170 0.326 0.000 0.245 104 I C 2.427 178.493 176.117 -0.085 0.000 1.068 104 I CA 2.806 64.163 61.300 0.096 0.000 1.326 104 I CB -1.615 36.398 38.000 0.020 0.000 1.028 104 I HN -0.407 7.899 8.210 0.159 0.000 0.412 105 Q N -0.699 118.917 119.800 -0.306 0.000 2.119 105 Q HA -0.318 3.810 4.340 -0.353 0.000 0.201 105 Q C 1.841 177.736 176.000 -0.175 0.000 0.972 105 Q CA 2.667 58.270 55.803 -0.335 0.000 0.847 105 Q CB -0.293 28.142 28.738 -0.505 0.000 0.903 105 Q HN -0.365 7.647 8.270 -0.423 0.004 0.433 106 E N -1.056 119.049 120.200 -0.157 0.000 2.015 106 E HA -0.224 4.070 4.350 -0.093 0.000 0.191 106 E C 2.422 178.974 176.600 -0.081 0.000 0.991 106 E CA 2.129 58.458 56.400 -0.118 0.000 0.802 106 E CB -0.220 29.401 29.700 -0.132 0.000 0.759 106 E HN -0.371 7.764 8.360 -0.182 0.116 0.447 107 F N 2.300 122.045 119.950 -0.342 0.000 2.120 107 F HA -0.388 3.993 4.527 -0.244 0.000 0.300 107 F C 1.137 176.841 175.800 -0.159 0.000 1.095 107 F CA 2.943 60.783 58.000 -0.266 0.000 1.249 107 F CB -0.050 38.784 39.000 -0.277 0.000 0.995 107 F HN 0.389 8.563 8.300 -0.210 0.000 0.480 108 Y N -1.683 118.462 120.300 -0.258 0.000 2.446 108 Y HA -0.493 3.745 4.550 -0.520 0.000 0.287 108 Y C 1.338 177.022 175.900 -0.359 0.000 1.159 108 Y CA 3.173 61.018 58.100 -0.425 0.000 1.297 108 Y CB -0.164 37.999 38.460 -0.496 0.000 0.974 108 Y HN -0.228 8.087 8.280 0.067 0.005 0.557 109 R N -1.078 119.350 120.500 -0.121 0.000 2.100 109 R HA -0.164 4.139 4.340 -0.061 0.000 0.220 109 R C 1.752 177.934 176.300 -0.197 0.000 1.091 109 R CA 2.945 58.977 56.100 -0.113 0.000 0.986 109 R CB 0.369 30.628 30.300 -0.069 0.000 0.888 109 R HN 0.287 8.280 8.270 -0.103 0.216 0.444 110 C N -0.489 118.654 119.300 -0.262 0.000 2.466 110 C HA -0.184 4.178 4.460 -0.162 0.000 0.278 110 C C 1.783 176.565 174.990 -0.346 0.000 1.288 110 C CA 2.863 61.726 59.018 -0.258 0.000 1.722 110 C CB -0.060 27.548 27.740 -0.220 0.000 2.017 110 C HN -0.178 7.780 8.230 -0.276 0.106 0.488 111 L N 1.229 122.104 121.223 -0.579 0.000 1.989 111 L HA -0.480 3.596 4.340 -0.440 0.000 0.211 111 L C 2.221 178.853 176.870 -0.396 0.000 1.071 111 L CA 3.022 57.527 54.840 -0.558 0.000 0.749 111 L CB -0.530 41.050 42.059 -0.798 0.000 0.890 111 L HN -0.210 7.569 8.230 -0.751 0.000 0.431 112 V N -1.737 117.917 119.914 -0.434 0.000 2.278 112 V HA -0.522 3.601 4.120 -0.317 -0.193 0.251 112 V C 2.482 178.463 176.094 -0.188 0.000 1.062 112 V CA 3.648 65.763 62.300 -0.308 0.000 1.038 112 V CB -0.052 31.616 31.823 -0.258 0.000 0.646 112 V HN -0.801 7.068 8.190 -0.536 0.000 0.447 113 Q N -2.890 116.811 119.800 -0.165 0.000 2.172 113 Q HA -0.200 4.088 4.340 -0.088 0.000 0.200 113 Q C 2.062 178.008 176.000 -0.091 0.000 0.964 113 Q CA 2.071 57.810 55.803 -0.106 0.000 0.855 113 Q CB -0.311 28.374 28.738 -0.088 0.000 0.918 113 Q HN -0.731 7.419 8.270 -0.194 0.003 0.444 114 K N -2.453 117.881 120.400 -0.111 0.000 2.211 114 K HA -0.129 4.169 4.320 -0.036 0.000 0.203 114 K C 1.415 177.979 176.600 -0.060 0.000 1.050 114 K CA 0.779 57.029 56.287 -0.063 0.000 0.945 114 K CB 0.636 33.117 32.500 -0.032 0.000 0.732 114 K HN 0.126 8.152 8.250 -0.160 0.128 0.451 115 G N -3.457 105.284 108.800 -0.099 0.000 2.135 115 G HA2 -0.298 3.612 3.960 -0.084 0.000 0.183 115 G HA3 -0.298 3.628 3.960 -0.058 0.000 0.183 115 G C -0.706 174.134 174.900 -0.100 0.000 1.004 115 G CA 0.106 45.156 45.100 -0.084 0.000 0.677 115 G HN -0.001 8.085 8.290 -0.136 0.122 0.512 116 L N -2.164 118.967 121.223 -0.152 0.000 2.286 116 L HA 0.153 4.419 4.340 -0.123 0.000 0.203 116 L C 0.188 176.979 176.870 -0.133 0.000 1.068 116 L CA 0.688 55.430 54.840 -0.164 0.000 0.811 116 L CB 1.181 43.078 42.059 -0.270 0.000 0.989 116 L HN -0.566 7.552 8.230 -0.187 0.000 0.467 117 V N -0.643 119.148 119.914 -0.205 0.000 2.350 117 V HA 0.021 4.108 4.120 -0.056 0.000 0.276 117 V C -1.190 174.820 176.094 -0.140 0.000 1.028 117 V CA -0.564 61.627 62.300 -0.182 0.000 0.860 117 V CB 0.498 32.051 31.823 -0.450 0.000 0.990 117 V HN -0.791 7.234 8.190 -0.275 0.000 0.453 118 K N 8.661 129.031 120.400 -0.050 0.000 2.231 118 K HA 0.127 4.417 4.320 -0.050 0.000 0.255 118 K C -0.181 176.420 176.600 0.003 0.000 1.108 118 K CA -0.918 55.352 56.287 -0.028 0.000 0.997 118 K CB -1.134 31.361 32.500 -0.008 0.000 1.549 118 K HN 0.416 8.660 8.250 -0.009 0.000 0.419 119 T N 4.479 119.031 114.554 -0.005 0.000 2.813 119 T HA -0.060 4.332 4.350 0.071 0.000 0.297 119 T C -0.463 174.253 174.700 0.026 0.000 1.036 119 T CA 0.478 62.601 62.100 0.040 0.000 1.044 119 T CB 0.820 69.727 68.868 0.064 0.000 0.993 119 T HN -0.198 8.017 8.240 -0.042 0.000 0.535 120 K N 4.287 124.706 120.400 0.032 0.000 2.245 120 K HA 0.269 4.598 4.320 0.015 0.000 0.234 120 K C -1.040 175.568 176.600 0.014 0.000 1.021 120 K CA -1.082 55.217 56.287 0.021 0.000 0.898 120 K CB 1.096 33.611 32.500 0.025 0.000 1.163 120 K HN 0.193 8.469 8.250 0.043 0.000 0.459 121 K N 0.841 121.246 120.400 0.009 0.000 2.473 121 K HA 0.154 4.476 4.320 0.003 0.000 0.246 121 K C -0.567 176.036 176.600 0.005 0.000 1.011 121 K CA -0.472 55.818 56.287 0.005 0.000 0.984 121 K CB 0.148 32.649 32.500 0.002 0.000 1.250 121 K HN 0.231 8.487 8.250 0.009 0.000 0.454 122 S N 4.462 120.164 115.700 0.004 0.000 2.411 122 S HA 0.028 4.501 4.470 0.006 0.000 0.304 122 S C -0.087 174.514 174.600 0.002 0.000 1.098 122 S CA -0.439 57.764 58.200 0.004 0.000 1.068 122 S CB 0.192 63.394 63.200 0.004 0.000 1.032 122 S HN 0.452 8.764 8.310 0.003 0.000 0.511 123 S N 7.261 122.963 115.700 0.002 0.000 2.457 123 S HA 0.041 4.511 4.470 -0.000 0.000 0.294 123 S C -0.317 174.283 174.600 0.001 0.000 1.201 123 S CA 0.439 58.639 58.200 0.001 0.000 1.112 123 S CB 0.039 63.240 63.200 0.001 0.000 1.018 123 S HN 0.359 8.671 8.310 0.003 0.000 0.511 124 G N 4.879 113.679 108.800 0.000 0.000 3.058 124 G HA2 0.387 4.348 3.960 0.001 0.000 0.282 124 G HA3 0.387 4.347 3.960 0.001 0.000 0.282 124 G C -3.000 171.900 174.900 -0.000 0.000 1.248 124 G CA -0.327 44.773 45.100 0.000 0.000 0.822 124 G HN -0.139 8.150 8.290 -0.001 0.000 0.579 125 P HA 0.108 4.528 4.420 -0.001 0.000 0.272 125 P C -1.031 176.268 177.300 -0.002 0.000 1.230 125 P CA -0.785 62.314 63.100 -0.001 0.000 0.788 125 P CB 0.907 32.607 31.700 -0.000 0.000 0.949 126 S N -0.057 115.642 115.700 -0.002 0.000 2.422 126 S HA 0.084 4.552 4.470 -0.003 0.000 0.283 126 S C 0.162 174.761 174.600 -0.002 0.000 1.163 126 S CA -0.046 58.153 58.200 -0.002 0.000 1.054 126 S CB -0.005 63.193 63.200 -0.002 0.000 0.967 126 S HN 0.010 8.320 8.310 -0.001 0.000 0.499 127 S N 5.912 121.610 115.700 -0.003 0.000 2.510 127 S HA 0.025 4.494 4.470 -0.002 0.000 0.230 127 S C -0.125 174.473 174.600 -0.003 0.000 1.066 127 S CA 0.153 58.352 58.200 -0.003 0.000 0.941 127 S CB 0.323 63.521 63.200 -0.003 0.000 0.829 127 S HN 0.574 8.881 8.310 -0.004 0.000 0.530 128 G N 0.000 108.797 108.800 -0.004 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 128 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 128 G HN 0.000 8.287 8.290 -0.005 0.000 0.925