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 2k8m_1_D DATA FIRST_RESID 1 DATA SEQUENCE EKLGKLQYSL DYDFQNNQLL VGIIQAAELP ALDMGGTSDP YVKVFLLPDK DATA SEQUENCE KKKFETKVHR KTLNPVFNEQ FTFKVPYSEL GGKTLVMAVY DFDRFSKHDI DATA SEQUENCE IGEFKVPMNT VDFGHVTEEW RDLQSAEK 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 E HA 0.000 4.362 4.350 0.020 0.000 0.291 1 E C 0.000 176.614 176.600 0.024 0.000 1.382 1 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 K N 0.240 120.653 120.400 0.022 0.000 2.535 2 K HA 0.424 4.758 4.320 0.023 0.000 0.250 2 K C -1.517 175.095 176.600 0.021 0.000 0.948 2 K CA -0.397 55.902 56.287 0.020 0.000 0.796 2 K CB 1.845 34.353 32.500 0.014 0.000 1.216 2 K HN 0.323 8.585 8.250 0.020 0.000 0.432 3 L N 2.441 123.679 121.223 0.025 0.000 3.174 3 L HA 0.325 4.677 4.340 0.019 0.000 0.283 3 L C -1.167 175.715 176.870 0.020 0.000 1.187 3 L CA -0.844 54.011 54.840 0.026 0.000 1.018 3 L CB 2.964 45.048 42.059 0.042 0.000 1.433 3 L HN 0.709 8.882 8.230 0.026 0.073 0.593 4 G N -1.901 106.908 108.800 0.015 0.000 2.358 4 G HA2 -0.252 3.710 3.960 0.004 0.000 0.198 4 G HA3 -0.252 3.916 3.960 0.008 -0.203 0.198 4 G C -2.641 172.261 174.900 0.003 0.000 1.220 4 G CA -0.446 44.658 45.100 0.008 0.000 1.187 4 G HN -0.866 7.434 8.290 0.016 0.000 0.544 5 K N -0.261 120.138 120.400 -0.001 0.000 2.502 5 K HA 0.606 5.019 4.320 -0.023 -0.106 0.257 5 K C -2.581 174.011 176.600 -0.014 0.000 0.938 5 K CA -0.578 55.706 56.287 -0.005 0.000 0.819 5 K CB 5.253 37.765 32.500 0.020 0.000 1.333 5 K HN 0.264 8.515 8.250 0.002 0.000 0.434 6 L N 3.386 124.567 121.223 -0.071 0.000 2.381 6 L HA 0.652 5.139 4.340 -0.014 -0.155 0.274 6 L C -2.853 174.015 176.870 -0.004 0.000 0.988 6 L CA -1.547 53.233 54.840 -0.100 0.000 0.824 6 L CB 4.105 45.984 42.059 -0.300 0.000 1.263 6 L HN 0.906 9.069 8.230 -0.111 0.000 0.410 7 Q N 4.330 124.224 119.800 0.158 0.000 2.278 7 Q HA 0.549 5.280 4.340 0.413 -0.144 0.257 7 Q C -0.588 175.614 176.000 0.337 0.000 0.928 7 Q CA -2.611 53.397 55.803 0.341 0.000 0.932 7 Q CB 0.802 29.814 28.738 0.458 0.000 1.221 7 Q HN 0.327 8.673 8.270 0.127 0.000 0.434 8 Y N 0.291 120.582 120.300 -0.015 0.000 2.638 8 Y HA 0.395 5.039 4.550 0.041 -0.069 0.335 8 Y C -2.824 173.041 175.900 -0.058 0.000 1.155 8 Y CA -2.819 55.281 58.100 0.001 0.000 1.046 8 Y CB 2.776 41.266 38.460 0.050 0.000 1.303 8 Y HN 0.057 8.612 8.280 0.459 0.000 0.460 9 S N -0.644 115.008 115.700 -0.080 0.000 2.756 9 S HA 0.429 4.852 4.470 -0.338 -0.156 0.303 9 S C -0.906 173.621 174.600 -0.121 0.000 1.135 9 S CA -0.793 57.294 58.200 -0.187 0.000 1.066 9 S CB 1.185 64.329 63.200 -0.094 0.000 1.008 9 S HN 0.606 8.970 8.310 0.089 0.000 0.482 10 L N 5.785 126.894 121.223 -0.190 0.000 2.307 10 L HA 0.729 5.223 4.340 -0.004 -0.156 0.282 10 L C -0.731 176.135 176.870 -0.007 0.000 1.051 10 L CA -0.895 53.905 54.840 -0.067 0.000 0.804 10 L CB 1.481 43.491 42.059 -0.083 0.000 1.197 10 L HN 0.818 8.742 8.230 -0.318 0.116 0.431 11 D N 0.340 120.763 120.400 0.038 0.000 2.645 11 D HA 0.433 5.175 4.640 0.170 0.000 0.228 11 D C -1.505 174.872 176.300 0.128 0.000 1.148 11 D CA -1.534 52.521 54.000 0.090 0.000 0.860 11 D CB 4.061 44.868 40.800 0.012 0.000 1.548 11 D HN 0.151 8.539 8.370 0.030 0.000 0.460 12 Y N -2.553 117.771 120.300 0.040 0.000 2.420 12 Y HA 0.502 5.049 4.550 -0.006 0.000 0.334 12 Y C -1.638 174.288 175.900 0.044 0.000 1.094 12 Y CA -2.080 56.040 58.100 0.033 0.000 1.126 12 Y CB 1.698 40.188 38.460 0.049 0.000 1.217 12 Y HN -0.071 8.427 8.280 0.364 0.000 0.462 13 D N 2.112 122.508 120.400 -0.006 0.000 2.593 13 D HA 0.349 4.752 4.640 -0.396 0.000 0.251 13 D C -0.880 175.439 176.300 0.032 0.000 1.140 13 D CA -1.732 52.168 54.000 -0.167 0.000 0.855 13 D CB 2.730 43.427 40.800 -0.170 0.000 1.267 13 D HN 0.213 8.657 8.370 0.123 0.000 0.532 14 F N 1.460 121.452 119.950 0.069 0.000 2.727 14 F HA 0.318 5.079 4.527 0.389 0.000 0.302 14 F C -0.267 175.622 175.800 0.149 0.000 1.097 14 F CA -0.650 57.483 58.000 0.222 0.000 1.330 14 F CB -0.199 38.934 39.000 0.221 0.000 1.084 14 F HN 0.258 8.120 8.300 -0.731 0.000 0.578 15 Q N 0.313 119.958 119.800 -0.259 0.000 2.187 15 Q HA -0.209 4.130 4.340 -0.003 0.000 0.199 15 Q C 0.554 176.534 176.000 -0.033 0.000 0.957 15 Q CA 2.310 58.031 55.803 -0.136 0.000 0.857 15 Q CB 0.096 28.677 28.738 -0.261 0.000 0.929 15 Q HN -0.444 7.716 8.270 -0.526 -0.206 0.453 16 N N -4.442 114.237 118.700 -0.036 0.000 2.181 16 N HA -0.051 4.679 4.740 -0.016 0.000 0.207 16 N C -0.531 174.988 175.510 0.015 0.000 1.182 16 N CA -1.067 51.972 53.050 -0.020 0.000 0.893 16 N CB 0.430 38.885 38.487 -0.054 0.000 1.032 16 N HN -0.364 7.956 8.380 -0.066 0.020 0.513 17 N N -1.026 117.724 118.700 0.084 0.000 2.621 17 N HA -0.430 4.570 4.740 0.302 -0.079 0.269 17 N C -2.390 173.169 175.510 0.083 0.000 1.154 17 N CA 1.428 54.554 53.050 0.127 0.000 0.696 17 N CB -1.376 37.114 38.487 0.006 0.000 0.878 17 N HN -0.357 7.988 8.380 0.104 0.097 0.550 18 Q N -7.128 112.741 119.800 0.115 0.000 2.633 18 Q HA 0.603 5.291 4.340 0.156 -0.256 0.289 18 Q C -2.095 173.976 176.000 0.118 0.000 0.940 18 Q CA -1.326 54.539 55.803 0.103 0.000 0.785 18 Q CB 3.649 32.387 28.738 -0.000 0.000 1.467 18 Q HN -0.051 8.306 8.270 0.145 0.000 0.401 19 L N -0.325 120.991 121.223 0.154 0.000 2.282 19 L HA 0.362 4.744 4.340 0.070 0.000 0.288 19 L C -1.257 175.624 176.870 0.017 0.000 1.033 19 L CA -0.874 54.002 54.840 0.059 0.000 0.807 19 L CB 1.877 43.873 42.059 -0.105 0.000 1.209 19 L HN -0.048 8.361 8.230 0.298 0.000 0.423 20 L N 5.554 126.779 121.223 0.004 0.000 2.295 20 L HA 0.311 4.620 4.340 -0.051 0.000 0.288 20 L C -1.544 175.354 176.870 0.046 0.000 1.079 20 L CA -1.308 53.526 54.840 -0.010 0.000 0.830 20 L CB 0.129 42.172 42.059 -0.027 0.000 1.200 20 L HN 0.782 9.025 8.230 0.021 0.000 0.438 21 V N 7.842 127.819 119.914 0.104 0.000 2.353 21 V HA 0.049 4.287 4.120 0.197 0.000 0.264 21 V C -1.589 174.643 176.094 0.230 0.000 1.049 21 V CA 0.055 62.492 62.300 0.229 0.000 0.896 21 V CB -0.037 32.048 31.823 0.436 0.000 1.025 21 V HN 0.421 8.644 8.190 0.054 0.000 0.475 22 G N 8.141 117.057 108.800 0.193 0.000 2.588 22 G HA2 0.628 4.864 3.960 0.190 0.000 0.312 22 G HA3 0.628 4.661 3.960 0.122 0.000 0.312 22 G C -1.903 173.136 174.900 0.232 0.000 1.257 22 G CA -1.253 43.955 45.100 0.179 0.000 0.994 22 G HN -0.036 8.352 8.290 0.165 0.000 0.498 23 I N 2.113 122.842 120.570 0.265 0.000 2.385 23 I HA 0.438 4.824 4.170 0.360 0.000 0.294 23 I C -1.185 175.058 176.117 0.210 0.000 0.988 23 I CA -2.288 59.181 61.300 0.281 0.000 1.265 23 I CB 1.119 39.278 38.000 0.265 0.000 1.388 23 I HN -0.531 7.834 8.210 0.260 0.000 0.480 24 I N 4.238 124.926 120.570 0.197 0.000 2.260 24 I HA -0.004 4.484 4.170 0.131 -0.240 0.237 24 I C 0.202 176.396 176.117 0.128 0.000 1.075 24 I CA 2.554 63.945 61.300 0.152 0.000 1.376 24 I CB 0.923 39.022 38.000 0.164 0.000 1.107 24 I HN 0.603 8.845 8.210 0.235 0.109 0.420 25 Q N -7.261 112.612 119.800 0.122 0.000 2.804 25 Q HA 0.348 4.805 4.340 0.058 -0.083 0.302 25 Q C -2.524 173.514 176.000 0.062 0.000 0.885 25 Q CA -0.974 54.874 55.803 0.074 0.000 0.759 25 Q CB 2.933 31.704 28.738 0.056 0.000 1.465 25 Q HN -0.671 7.687 8.270 0.146 0.000 0.432 26 A N -1.434 121.404 122.820 0.031 0.000 2.371 26 A HA 0.925 5.422 4.320 0.026 -0.161 0.311 26 A C -2.507 175.086 177.584 0.015 0.000 1.068 26 A CA -1.762 50.290 52.037 0.025 0.000 0.744 26 A CB 3.456 22.476 19.000 0.032 0.000 1.239 26 A HN -0.085 8.071 8.150 0.009 0.000 0.435 27 A N 1.605 124.432 122.820 0.012 0.000 2.430 27 A HA 0.574 4.895 4.320 0.003 0.000 0.300 27 A C -1.179 176.406 177.584 0.001 0.000 1.124 27 A CA -1.881 50.158 52.037 0.003 0.000 0.766 27 A CB 3.537 22.534 19.000 -0.004 0.000 1.328 27 A HN 0.882 9.040 8.150 0.013 0.000 0.424 28 E N -3.918 116.281 120.200 -0.002 0.000 2.694 28 E HA -0.476 3.872 4.350 -0.005 0.000 0.272 28 E C -0.645 175.956 176.600 0.002 0.000 1.040 28 E CA 1.105 57.504 56.400 -0.003 0.000 0.809 28 E CB -1.879 27.819 29.700 -0.004 0.000 1.389 28 E HN 0.454 8.812 8.360 -0.004 0.000 0.413 29 L N -1.078 120.147 121.223 0.003 0.000 2.416 29 L HA 0.040 4.567 4.340 0.008 -0.183 0.272 29 L C -1.303 175.565 176.870 -0.003 0.000 1.161 29 L CA -1.257 53.585 54.840 0.004 0.000 0.845 29 L CB -0.023 42.040 42.059 0.007 0.000 1.119 29 L HN -0.918 7.293 8.230 0.003 0.021 0.464 30 P HA 0.048 4.462 4.420 -0.010 0.000 0.274 30 P C -1.531 175.754 177.300 -0.025 0.000 1.237 30 P CA -0.640 62.452 63.100 -0.013 0.000 0.793 30 P CB 0.589 32.282 31.700 -0.012 0.000 0.977 31 A N 0.954 123.758 122.820 -0.025 0.000 2.363 31 A HA 0.126 4.425 4.320 -0.035 0.000 0.270 31 A C -1.106 176.446 177.584 -0.053 0.000 1.121 31 A CA -0.300 51.717 52.037 -0.034 0.000 0.800 31 A CB 1.222 20.208 19.000 -0.023 0.000 1.052 31 A HN 0.263 8.401 8.150 -0.019 0.000 0.493 32 L N 1.927 123.102 121.223 -0.079 0.000 2.598 32 L HA 0.352 4.636 4.340 -0.094 0.000 0.205 32 L C -0.064 176.746 176.870 -0.099 0.000 1.054 32 L CA 0.866 55.631 54.840 -0.125 0.000 0.934 32 L CB 1.579 43.487 42.059 -0.253 0.000 1.704 32 L HN 0.324 8.511 8.230 -0.072 0.000 0.491 33 D N -0.523 119.825 120.400 -0.086 0.000 2.339 33 D HA -0.033 4.605 4.640 -0.003 0.000 0.245 33 D C -0.267 176.023 176.300 -0.017 0.000 1.115 33 D CA -0.213 53.769 54.000 -0.029 0.000 0.917 33 D CB 1.397 42.189 40.800 -0.012 0.000 1.192 33 D HN -0.701 7.610 8.370 -0.097 0.000 0.428 34 M N 2.631 122.225 119.600 -0.009 0.000 2.252 34 M HA -0.332 4.139 4.480 -0.016 0.000 0.329 34 M C 1.228 177.518 176.300 -0.016 0.000 1.101 34 M CA 1.798 57.088 55.300 -0.017 0.000 1.117 34 M CB 0.704 33.286 32.600 -0.029 0.000 1.563 34 M HN 0.338 8.628 8.290 -0.000 0.000 0.445 35 G N 1.004 109.794 108.800 -0.016 0.000 2.268 35 G HA2 -0.317 3.635 3.960 -0.013 0.000 0.240 35 G HA3 -0.317 3.636 3.960 -0.011 0.000 0.240 35 G C -0.134 174.760 174.900 -0.010 0.000 1.010 35 G CA -0.199 44.894 45.100 -0.012 0.000 0.618 35 G HN 0.289 8.569 8.290 -0.017 0.000 0.516 36 G N 0.984 109.777 108.800 -0.011 0.000 2.130 36 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.216 36 G HA3 -0.314 3.640 3.960 -0.009 0.000 0.216 36 G C -0.943 173.952 174.900 -0.009 0.000 0.999 36 G CA -0.220 44.873 45.100 -0.011 0.000 0.686 36 G HN -0.253 7.925 8.290 -0.014 0.104 0.515 37 T N -1.148 113.402 114.554 -0.007 0.000 3.009 37 T HA 0.196 4.547 4.350 0.001 0.000 0.346 37 T C -1.267 173.432 174.700 -0.001 0.000 1.092 37 T CA -1.521 60.580 62.100 0.000 0.000 1.080 37 T CB 1.213 70.087 68.868 0.009 0.000 1.037 37 T HN -0.670 7.565 8.240 -0.009 0.000 0.487 38 S N 4.526 120.219 115.700 -0.012 0.000 2.655 38 S HA -0.049 4.402 4.470 -0.032 0.000 0.265 38 S C -1.197 173.411 174.600 0.013 0.000 1.240 38 S CA 0.134 58.318 58.200 -0.027 0.000 0.986 38 S CB 1.379 64.534 63.200 -0.075 0.000 0.985 38 S HN 0.291 8.593 8.310 -0.014 0.000 0.562 39 D N 0.810 121.223 120.400 0.021 0.000 2.514 39 D HA 0.789 5.660 4.640 0.098 -0.172 0.267 39 D C -1.818 174.552 176.300 0.116 0.000 1.165 39 D CA -2.505 51.547 54.000 0.085 0.000 0.958 39 D CB 0.378 41.238 40.800 0.101 0.000 0.992 39 D HN 0.617 9.434 8.370 -0.014 -0.455 0.506 40 P HA 0.701 5.249 4.420 -0.028 -0.144 0.294 40 P C -1.655 175.818 177.300 0.288 0.000 1.294 40 P CA -1.262 61.895 63.100 0.095 0.000 0.827 40 P CB 1.175 32.904 31.700 0.048 0.000 0.992 41 Y N -0.786 119.588 120.300 0.124 0.000 2.581 41 Y HA 0.404 5.148 4.550 0.322 0.000 0.345 41 Y C -2.808 173.160 175.900 0.113 0.000 1.036 41 Y CA -2.077 56.090 58.100 0.110 0.000 1.042 41 Y CB 3.196 41.568 38.460 -0.147 0.000 1.289 41 Y HN 1.044 9.060 8.280 -0.259 0.109 0.471 42 V N -3.953 116.103 119.914 0.237 0.000 2.439 42 V HA 0.686 4.950 4.120 -0.019 -0.156 0.282 42 V C -0.539 175.588 176.094 0.055 0.000 1.039 42 V CA -1.997 60.355 62.300 0.087 0.000 0.913 42 V CB 0.979 32.878 31.823 0.127 0.000 0.983 42 V HN 0.015 8.435 8.190 0.384 0.000 0.460 43 K N 5.266 125.598 120.400 -0.114 0.000 2.413 43 K HA 0.642 4.974 4.320 -0.206 -0.136 0.257 43 K C -0.206 176.096 176.600 -0.497 0.000 0.946 43 K CA -2.256 53.860 56.287 -0.284 0.000 0.823 43 K CB 2.251 34.545 32.500 -0.344 0.000 1.109 43 K HN 1.049 9.219 8.250 -0.133 0.000 0.427 44 V N 0.201 119.786 119.914 -0.547 0.000 2.572 44 V HA 0.181 4.060 4.120 -0.401 0.000 0.291 44 V C -1.374 174.346 176.094 -0.623 0.000 1.039 44 V CA -0.518 61.435 62.300 -0.577 0.000 1.055 44 V CB -0.339 30.903 31.823 -0.968 0.000 0.969 44 V HN -0.330 7.573 8.190 -0.478 0.000 0.482 45 F N 5.664 125.527 119.950 -0.146 0.000 2.563 45 F HA 0.373 4.855 4.527 -0.075 0.000 0.316 45 F C -1.518 174.267 175.800 -0.025 0.000 1.076 45 F CA -1.056 56.894 58.000 -0.083 0.000 0.921 45 F CB 3.824 42.771 39.000 -0.088 0.000 1.209 45 F HN 0.279 8.527 8.300 -0.087 0.000 0.462 46 L N -0.437 120.932 121.223 0.244 0.000 2.257 46 L HA 0.550 4.998 4.340 0.180 0.000 0.257 46 L C -0.643 176.293 176.870 0.109 0.000 1.033 46 L CA -1.687 53.252 54.840 0.165 0.000 0.835 46 L CB 4.100 46.237 42.059 0.131 0.000 1.398 46 L HN 0.159 8.571 8.230 0.303 0.000 0.429 47 L N -2.668 118.609 121.223 0.091 0.000 2.506 47 L HA 0.526 4.888 4.340 0.036 0.000 0.199 47 L C -0.817 176.075 176.870 0.037 0.000 1.178 47 L CA -1.119 53.753 54.840 0.054 0.000 0.868 47 L CB -1.350 40.746 42.059 0.061 0.000 1.451 47 L HN -0.290 8.010 8.230 0.117 0.000 0.526 48 P HA -0.284 4.139 4.420 0.005 0.000 0.220 48 P C 0.404 177.712 177.300 0.013 0.000 1.142 48 P CA 2.394 65.501 63.100 0.012 0.000 0.801 48 P CB -0.252 31.454 31.700 0.009 0.000 0.764 49 D N -2.825 117.586 120.400 0.019 0.000 2.103 49 D HA -0.253 4.386 4.640 -0.001 0.000 0.190 49 D C 0.776 177.075 176.300 -0.001 0.000 0.997 49 D CA 2.087 56.090 54.000 0.004 0.000 0.833 49 D CB 0.328 41.128 40.800 0.001 0.000 0.961 49 D HN -0.004 8.309 8.370 0.031 0.075 0.447 50 K N -5.154 115.255 120.400 0.015 0.000 3.003 50 K HA -0.340 4.012 4.320 0.054 0.000 0.257 50 K C -0.754 175.851 176.600 0.008 0.000 0.958 50 K CA 1.265 57.569 56.287 0.029 0.000 0.707 50 K CB -3.120 29.399 32.500 0.033 0.000 1.279 50 K HN -0.267 8.000 8.250 0.029 0.000 0.479 51 K N -1.646 118.737 120.400 -0.028 0.000 2.675 51 K HA -0.127 4.180 4.320 -0.022 0.000 0.213 51 K C -2.256 174.315 176.600 -0.048 0.000 1.074 51 K CA -0.041 56.219 56.287 -0.045 0.000 1.172 51 K CB 0.161 32.615 32.500 -0.077 0.000 0.927 51 K HN -0.355 8.142 8.250 -0.048 -0.275 0.471 52 K N -3.843 116.563 120.400 0.010 0.000 2.600 52 K HA 0.170 4.548 4.320 0.096 0.000 0.262 52 K C -2.313 174.370 176.600 0.138 0.000 0.935 52 K CA -0.569 55.776 56.287 0.097 0.000 0.866 52 K CB 1.950 34.517 32.500 0.111 0.000 1.354 52 K HN -0.644 7.515 8.250 0.024 0.105 0.419 53 K N 2.849 123.355 120.400 0.177 0.000 2.582 53 K HA 0.219 4.489 4.320 -0.085 0.000 0.259 53 K C -2.131 174.554 176.600 0.141 0.000 0.973 53 K CA 0.319 56.633 56.287 0.045 0.000 0.880 53 K CB 2.233 34.736 32.500 0.004 0.000 1.310 53 K HN 0.117 8.514 8.250 0.245 0.000 0.443 54 F N 5.120 124.965 119.950 -0.175 0.000 2.581 54 F HA 0.229 4.740 4.527 -0.028 0.000 0.311 54 F C -2.254 173.451 175.800 -0.159 0.000 1.113 54 F CA -0.294 57.656 58.000 -0.084 0.000 0.935 54 F CB 4.100 43.166 39.000 0.109 0.000 1.232 54 F HN 0.324 8.516 8.300 -0.181 0.000 0.445 55 E N 6.599 126.297 120.200 -0.837 0.000 2.156 55 E HA 0.233 4.396 4.350 -0.311 0.000 0.279 55 E C -0.400 175.721 176.600 -0.799 0.000 0.965 55 E CA -1.397 54.640 56.400 -0.606 0.000 0.789 55 E CB 2.149 31.567 29.700 -0.471 0.000 1.098 55 E HN 0.220 7.914 8.360 -1.110 0.000 0.397 56 T N 2.672 117.041 114.554 -0.308 0.000 2.793 56 T HA 0.098 4.405 4.350 -0.072 0.000 0.299 56 T C 0.137 174.627 174.700 -0.350 0.000 1.038 56 T CA -0.717 61.295 62.100 -0.147 0.000 0.948 56 T CB 1.377 70.327 68.868 0.137 0.000 1.231 56 T HN -0.229 7.968 8.240 -0.072 0.000 0.538 57 K N 0.592 120.789 120.400 -0.337 0.000 2.249 57 K HA -0.025 4.012 4.320 -0.472 0.000 0.280 57 K C -0.592 175.523 176.600 -0.809 0.000 1.033 57 K CA -0.669 55.290 56.287 -0.547 0.000 0.946 57 K CB 1.030 33.129 32.500 -0.669 0.000 1.005 57 K HN -0.200 8.161 8.250 -0.164 -0.209 0.469 58 V N 4.585 124.116 119.914 -0.638 0.000 2.446 58 V HA -0.095 3.734 4.120 -0.484 0.000 0.276 58 V C -1.190 174.672 176.094 -0.387 0.000 1.030 58 V CA 0.226 62.227 62.300 -0.497 0.000 1.033 58 V CB 0.626 32.266 31.823 -0.306 0.000 0.993 58 V HN 0.266 8.144 8.190 -0.520 0.000 0.477 59 H N 8.645 127.718 119.070 0.005 0.000 2.724 59 H HA 0.244 4.779 4.556 -0.035 0.000 0.278 59 H C -1.350 174.001 175.328 0.039 0.000 1.159 59 H CA -2.380 53.672 56.048 0.006 0.000 1.254 59 H CB -0.787 28.996 29.762 0.035 0.000 1.412 59 H HN 0.275 8.332 8.280 -0.371 0.000 0.488 60 R N 4.033 124.593 120.500 0.099 0.000 2.539 60 R HA -0.153 4.358 4.340 0.084 -0.121 0.275 60 R C 0.011 176.355 176.300 0.074 0.000 1.077 60 R CA 0.090 56.236 56.100 0.076 0.000 1.097 60 R CB 0.424 30.750 30.300 0.044 0.000 1.018 60 R HN -0.123 8.185 8.270 0.064 0.000 0.483 61 K N 0.521 120.956 120.400 0.058 0.000 3.689 61 K HA -0.395 4.063 4.320 0.032 -0.119 0.276 61 K C -0.924 175.704 176.600 0.046 0.000 0.932 61 K CA 1.289 57.601 56.287 0.043 0.000 0.758 61 K CB -3.030 29.491 32.500 0.035 0.000 1.500 61 K HN 0.742 9.517 8.250 0.055 -0.493 0.448 62 T N -2.440 112.145 114.554 0.052 0.000 3.193 62 T HA 0.091 4.461 4.350 0.033 0.000 0.332 62 T C -1.367 173.355 174.700 0.036 0.000 1.208 62 T CA -1.581 60.547 62.100 0.045 0.000 1.080 62 T CB 0.884 69.788 68.868 0.059 0.000 1.180 62 T HN -0.135 8.139 8.240 0.056 0.000 0.469 63 L N 3.949 125.184 121.223 0.020 0.000 2.700 63 L HA 0.197 4.546 4.340 0.015 0.000 0.234 63 L C -1.764 175.111 176.870 0.008 0.000 1.156 63 L CA -0.607 54.240 54.840 0.012 0.000 0.946 63 L CB 0.122 42.183 42.059 0.005 0.000 1.216 63 L HN 0.275 8.516 8.230 0.018 0.000 0.493 64 N N -0.680 118.024 118.700 0.006 0.000 2.751 64 N HA 0.583 5.598 4.740 -0.003 -0.277 0.234 64 N C -2.417 173.084 175.510 -0.015 0.000 1.403 64 N CA -1.728 51.321 53.050 -0.002 0.000 0.747 64 N CB 3.099 41.587 38.487 0.002 0.000 1.326 64 N HN -0.648 7.647 8.380 0.013 0.092 0.532 65 P HA 0.276 4.645 4.420 -0.086 0.000 0.293 65 P C -1.744 175.488 177.300 -0.113 0.000 1.300 65 P CA -0.566 62.438 63.100 -0.160 0.000 0.792 65 P CB 1.268 32.684 31.700 -0.473 0.000 0.925 66 V N -1.803 118.101 119.914 -0.016 0.000 2.289 66 V HA 0.385 4.530 4.120 0.042 0.000 0.272 66 V C -1.250 174.936 176.094 0.152 0.000 1.026 66 V CA -1.112 61.219 62.300 0.052 0.000 0.807 66 V CB 0.108 31.959 31.823 0.046 0.000 1.044 66 V HN 0.054 8.253 8.190 0.015 0.000 0.443 67 F N 8.463 128.413 119.950 -0.001 0.000 2.729 67 F HA 0.132 4.704 4.527 0.075 0.000 0.304 67 F C -0.341 175.519 175.800 0.100 0.000 1.008 67 F CA -0.269 57.778 58.000 0.078 0.000 1.188 67 F CB 2.405 41.508 39.000 0.172 0.000 0.980 67 F HN 0.002 8.414 8.300 0.186 0.000 0.627 68 N N 0.249 119.085 118.700 0.227 0.000 2.663 68 N HA -0.357 4.881 4.740 0.187 -0.386 0.263 68 N C -1.248 174.400 175.510 0.230 0.000 1.109 68 N CA 0.364 53.515 53.050 0.170 0.000 0.701 68 N CB -0.522 38.004 38.487 0.064 0.000 0.879 68 N HN -0.241 8.288 8.380 0.248 0.000 0.550 69 E N -0.389 120.023 120.200 0.353 0.000 2.374 69 E HA -0.094 4.498 4.350 0.402 0.000 0.260 69 E C -1.113 175.652 176.600 0.275 0.000 1.101 69 E CA 0.453 57.081 56.400 0.381 0.000 0.907 69 E CB 1.387 31.357 29.700 0.451 0.000 1.014 69 E HN 0.036 8.619 8.360 0.371 0.000 0.427 70 Q N 1.458 121.391 119.800 0.222 0.000 2.331 70 Q HA 0.459 5.059 4.340 0.162 -0.162 0.267 70 Q C -1.172 174.873 176.000 0.076 0.000 1.006 70 Q CA -1.432 54.450 55.803 0.131 0.000 0.818 70 Q CB 2.062 30.828 28.738 0.047 0.000 1.276 70 Q HN 0.123 8.538 8.270 0.241 0.000 0.450 71 F N 8.440 128.366 119.950 -0.040 0.000 2.507 71 F HA 0.424 4.723 4.527 -0.380 0.000 0.325 71 F C -2.269 173.500 175.800 -0.051 0.000 1.116 71 F CA -1.785 56.148 58.000 -0.111 0.000 0.930 71 F CB 3.536 42.577 39.000 0.067 0.000 1.146 71 F HN 0.633 9.075 8.300 0.236 0.000 0.447 72 T N 8.901 122.954 114.554 -0.835 0.000 2.762 72 T HA 0.167 4.371 4.350 -0.454 -0.126 0.303 72 T C -0.562 173.508 174.700 -1.051 0.000 0.977 72 T CA -0.711 60.966 62.100 -0.704 0.000 0.961 72 T CB -0.422 68.209 68.868 -0.396 0.000 0.944 72 T HN 0.344 8.196 8.240 -0.646 0.000 0.481 73 F N 8.104 127.530 119.950 -0.874 0.000 2.678 73 F HA -0.101 4.027 4.527 -0.666 0.000 0.358 73 F C -1.288 174.359 175.800 -0.255 0.000 1.256 73 F CA -1.227 56.450 58.000 -0.537 0.000 1.278 73 F CB -0.129 38.745 39.000 -0.210 0.000 1.681 73 F HN 0.349 8.535 8.300 -0.345 -0.093 0.661 74 K N 5.778 125.963 120.400 -0.358 0.000 2.163 74 K HA -0.152 4.078 4.320 -0.150 0.000 0.267 74 K C -1.266 175.182 176.600 -0.252 0.000 1.098 74 K CA 0.054 56.203 56.287 -0.229 0.000 1.062 74 K CB -1.653 30.738 32.500 -0.182 0.000 1.033 74 K HN 0.101 8.042 8.250 -0.435 0.048 0.396 75 V N 3.074 122.903 119.914 -0.142 0.000 2.915 75 V HA 0.247 4.302 4.120 -0.109 0.000 0.273 75 V C -3.123 172.968 176.094 -0.004 0.000 1.538 75 V CA -2.877 59.362 62.300 -0.102 0.000 0.946 75 V CB 4.633 36.343 31.823 -0.187 0.000 1.183 75 V HN -0.257 7.900 8.190 -0.055 0.000 0.446 76 P HA 0.086 4.610 4.420 -0.184 -0.214 0.264 76 P C 0.743 177.962 177.300 -0.135 0.000 1.183 76 P CA 0.055 63.060 63.100 -0.157 0.000 0.763 76 P CB 0.008 31.588 31.700 -0.199 0.000 0.807 77 Y N 3.233 123.492 120.300 -0.069 0.000 2.483 77 Y HA -0.286 4.130 4.550 -0.223 0.000 0.291 77 Y C 1.369 177.155 175.900 -0.189 0.000 1.143 77 Y CA 1.802 59.749 58.100 -0.255 0.000 1.289 77 Y CB -1.267 36.853 38.460 -0.567 0.000 0.983 77 Y HN 0.128 8.441 8.280 -0.371 -0.255 0.556 78 S N 0.799 116.364 115.700 -0.225 0.000 2.453 78 S HA -0.237 4.325 4.470 0.154 0.000 0.231 78 S C 1.459 176.064 174.600 0.009 0.000 1.005 78 S CA 2.825 61.004 58.200 -0.036 0.000 0.949 78 S CB -0.527 62.586 63.200 -0.146 0.000 0.774 78 S HN 0.098 8.002 8.310 -0.596 0.048 0.510 79 E N 0.105 120.298 120.200 -0.012 0.000 2.444 79 E HA 0.090 4.458 4.350 0.030 0.000 0.191 79 E C 0.725 177.372 176.600 0.079 0.000 1.041 79 E CA -0.429 55.989 56.400 0.029 0.000 0.883 79 E CB -0.101 29.607 29.700 0.013 0.000 1.024 79 E HN -0.233 7.921 8.360 -0.055 0.173 0.470 80 L N -2.491 118.781 121.223 0.081 0.000 2.265 80 L HA -0.084 4.344 4.340 0.147 0.000 0.215 80 L C 1.508 178.434 176.870 0.093 0.000 1.117 80 L CA 2.310 57.206 54.840 0.092 0.000 0.782 80 L CB -0.333 41.737 42.059 0.019 0.000 0.914 80 L HN -0.616 7.455 8.230 0.058 0.194 0.441 81 G N -0.204 108.649 108.800 0.089 0.000 2.421 81 G HA2 -0.268 3.847 3.960 0.079 0.000 0.216 81 G HA3 -0.268 3.736 3.960 0.073 0.000 0.216 81 G C 0.209 175.153 174.900 0.073 0.000 1.171 81 G CA 1.476 46.623 45.100 0.079 0.000 0.775 81 G HN -0.148 8.156 8.290 0.088 0.039 0.543 82 G N -1.274 107.569 108.800 0.072 0.000 3.678 82 G HA2 0.051 4.049 3.960 0.062 0.000 0.287 82 G HA3 0.051 4.044 3.960 0.055 0.000 0.287 82 G C -1.306 173.647 174.900 0.090 0.000 1.280 82 G CA -0.595 44.546 45.100 0.067 0.000 1.118 82 G HN -0.642 7.690 8.290 0.070 0.000 0.563 83 K N 1.385 121.860 120.400 0.124 0.000 2.626 83 K HA 0.296 4.716 4.320 0.166 0.000 0.223 83 K C -1.723 174.997 176.600 0.200 0.000 0.992 83 K CA -1.398 55.005 56.287 0.194 0.000 1.024 83 K CB 1.219 33.904 32.500 0.308 0.000 1.225 83 K HN -0.844 7.381 8.250 0.113 0.093 0.498 84 T N 6.285 120.935 114.554 0.159 0.000 2.728 84 T HA 0.096 4.516 4.350 0.116 0.000 0.296 84 T C -1.069 173.731 174.700 0.168 0.000 0.940 84 T CA -0.075 62.105 62.100 0.132 0.000 1.013 84 T CB 0.578 69.500 68.868 0.090 0.000 0.912 84 T HN 0.094 8.416 8.240 0.136 0.000 0.484 85 L N 5.486 126.811 121.223 0.170 0.000 2.334 85 L HA 0.578 5.062 4.340 0.239 0.000 0.275 85 L C -2.105 174.797 176.870 0.053 0.000 1.036 85 L CA -1.106 53.852 54.840 0.197 0.000 0.807 85 L CB 1.896 44.137 42.059 0.302 0.000 1.231 85 L HN -0.189 8.116 8.230 0.125 0.000 0.438 86 V N -4.564 115.355 119.914 0.008 0.000 2.789 86 V HA 0.800 4.907 4.120 -0.247 -0.134 0.311 86 V C -2.477 173.476 176.094 -0.236 0.000 1.073 86 V CA -2.921 59.297 62.300 -0.137 0.000 0.921 86 V CB 3.655 35.451 31.823 -0.045 0.000 1.009 86 V HN 0.613 8.849 8.190 0.077 0.000 0.426 87 M N 5.353 124.623 119.600 -0.550 0.000 2.078 87 M HA 0.388 4.693 4.480 -0.291 0.000 0.320 87 M C -2.447 173.691 176.300 -0.271 0.000 0.969 87 M CA -1.506 53.505 55.300 -0.482 0.000 0.929 87 M CB 2.311 34.455 32.600 -0.759 0.000 1.504 87 M HN 0.571 8.366 8.290 -0.825 0.000 0.419 88 A N 6.900 129.668 122.820 -0.087 0.000 2.317 88 A HA 0.655 5.106 4.320 0.006 -0.127 0.327 88 A C -2.684 174.897 177.584 -0.005 0.000 1.178 88 A CA -2.354 49.689 52.037 0.011 0.000 0.817 88 A CB 2.883 21.965 19.000 0.135 0.000 1.189 88 A HN 0.408 8.505 8.150 -0.089 0.000 0.489 89 V N 3.685 123.610 119.914 0.019 0.000 2.394 89 V HA 0.650 4.894 4.120 -0.064 -0.162 0.282 89 V C -2.503 173.583 176.094 -0.013 0.000 1.031 89 V CA -2.255 60.036 62.300 -0.015 0.000 0.881 89 V CB 1.936 33.776 31.823 0.028 0.000 0.982 89 V HN 0.032 8.248 8.190 0.043 0.000 0.451 90 Y N 8.939 129.013 120.300 -0.376 0.000 2.429 90 Y HA 0.315 4.766 4.550 -0.165 0.000 0.342 90 Y C -2.751 172.951 175.900 -0.330 0.000 1.004 90 Y CA -2.469 55.414 58.100 -0.362 0.000 1.075 90 Y CB 4.002 42.181 38.460 -0.469 0.000 1.214 90 Y HN 1.054 9.104 8.280 -0.383 0.000 0.455 91 D N 5.974 125.992 120.400 -0.637 0.000 2.198 91 D HA 0.506 5.209 4.640 -0.174 -0.168 0.247 91 D C -1.610 174.515 176.300 -0.291 0.000 1.010 91 D CA -1.884 51.886 54.000 -0.383 0.000 0.880 91 D CB 2.994 43.593 40.800 -0.335 0.000 1.209 91 D HN 0.245 8.198 8.370 -0.697 0.000 0.451 92 F N 5.357 125.246 119.950 -0.101 0.000 2.941 92 F HA 0.279 4.926 4.527 0.200 0.000 0.359 92 F C -1.497 174.365 175.800 0.103 0.000 1.231 92 F CA -1.250 56.787 58.000 0.062 0.000 1.089 92 F CB 2.695 41.738 39.000 0.070 0.000 1.407 92 F HN -0.028 8.263 8.300 0.150 0.099 0.538 93 D N 5.065 125.408 120.400 -0.096 0.000 2.363 93 D HA -0.161 4.614 4.640 -0.035 -0.156 0.226 93 D C 0.072 176.172 176.300 -0.333 0.000 1.020 93 D CA 0.522 54.466 54.000 -0.094 0.000 0.892 93 D CB 0.055 40.911 40.800 0.093 0.000 0.900 93 D HN 0.444 8.897 8.370 0.139 0.000 0.531 94 R N -4.825 115.024 120.500 -1.085 0.000 3.774 94 R HA -0.293 2.709 4.340 -2.230 0.000 0.320 94 R C -1.420 174.290 176.300 -0.983 0.000 1.175 94 R CA 1.467 56.791 56.100 -1.292 0.000 0.849 94 R CB -2.344 27.506 30.300 -0.750 0.000 1.365 94 R HN 0.405 7.630 8.270 -1.602 0.083 0.502 95 F N -3.895 115.781 119.950 -0.457 0.000 2.072 95 F HA 0.140 4.562 4.527 -0.175 0.000 0.284 95 F C -0.403 175.289 175.800 -0.180 0.000 0.941 95 F CA 1.165 59.030 58.000 -0.225 0.000 1.151 95 F CB 2.027 40.938 39.000 -0.148 0.000 1.308 95 F HN -0.304 7.919 8.300 -0.448 -0.192 0.677 96 S N 0.612 116.311 115.700 -0.003 0.000 2.610 96 S HA -0.026 4.447 4.470 0.004 0.000 0.273 96 S C -0.264 174.172 174.600 -0.273 0.000 1.274 96 S CA -0.240 57.921 58.200 -0.065 0.000 1.023 96 S CB 1.288 64.512 63.200 0.040 0.000 0.962 96 S HN 0.050 8.969 8.310 0.010 -0.603 0.523 97 K N 4.683 125.007 120.400 -0.127 0.000 2.266 97 K HA 0.143 4.405 4.320 -0.096 0.000 0.274 97 K C -1.026 175.556 176.600 -0.030 0.000 1.090 97 K CA -0.621 55.617 56.287 -0.083 0.000 0.925 97 K CB -1.061 31.453 32.500 0.023 0.000 1.225 97 K HN 0.152 8.380 8.250 -0.037 0.000 0.458 98 H N 3.361 122.549 119.070 0.198 0.000 2.864 98 H HA 0.431 5.066 4.556 0.130 0.000 0.354 98 H C -1.770 173.740 175.328 0.305 0.000 1.208 98 H CA -1.734 54.417 56.048 0.172 0.000 1.191 98 H CB 2.787 32.605 29.762 0.093 0.000 1.889 98 H HN 0.251 8.304 8.280 -0.377 0.000 0.574 99 D N -1.284 119.377 120.400 0.434 0.000 2.627 99 D HA 0.196 5.119 4.640 0.472 0.000 0.259 99 D C -0.379 176.174 176.300 0.422 0.000 1.164 99 D CA -1.939 52.297 54.000 0.394 0.000 1.087 99 D CB 3.324 44.228 40.800 0.173 0.000 1.217 99 D HN 0.056 8.628 8.370 0.337 0.000 0.630 100 I N 0.189 120.924 120.570 0.276 0.000 2.618 100 I HA -0.193 4.289 4.170 0.355 -0.099 0.284 100 I C 1.146 177.335 176.117 0.119 0.000 1.146 100 I CA 0.752 62.187 61.300 0.223 0.000 1.425 100 I CB 0.214 38.282 38.000 0.113 0.000 1.383 100 I HN 0.011 8.316 8.210 0.160 0.000 0.562 101 I N 1.789 122.406 120.570 0.079 0.000 2.333 101 I HA -0.012 4.177 4.170 0.032 0.000 0.246 101 I C 0.316 176.457 176.117 0.040 0.000 1.106 101 I CA 0.459 61.780 61.300 0.035 0.000 1.411 101 I CB -0.295 37.703 38.000 -0.002 0.000 1.082 101 I HN -0.345 7.915 8.210 0.084 0.000 0.420 102 G N -3.114 105.716 108.800 0.050 0.000 2.559 102 G HA2 0.410 4.512 3.960 0.050 0.000 0.291 102 G HA3 0.410 4.471 3.960 0.057 -0.067 0.291 102 G C -3.386 171.554 174.900 0.067 0.000 1.424 102 G CA 0.513 45.646 45.100 0.056 0.000 0.786 102 G HN -0.919 7.403 8.290 0.055 0.000 0.485 103 E N -3.325 116.923 120.200 0.081 0.000 2.429 103 E HA 0.962 5.477 4.350 0.083 -0.115 0.280 103 E C -2.337 174.351 176.600 0.146 0.000 1.068 103 E CA -1.335 55.109 56.400 0.073 0.000 0.837 103 E CB 4.505 34.210 29.700 0.009 0.000 1.357 103 E HN 0.351 8.761 8.360 0.083 0.000 0.455 104 F N -2.252 117.702 119.950 0.007 0.000 2.599 104 F HA 0.560 5.095 4.527 0.014 0.000 0.311 104 F C -2.568 173.246 175.800 0.024 0.000 1.076 104 F CA -1.432 56.571 58.000 0.004 0.000 0.937 104 F CB 2.979 41.959 39.000 -0.033 0.000 1.282 104 F HN 0.251 8.410 8.300 -0.234 0.000 0.460 105 K N 1.713 122.211 120.400 0.164 0.000 2.435 105 K HA 0.594 5.001 4.320 -0.070 -0.129 0.251 105 K C -2.247 174.475 176.600 0.203 0.000 0.954 105 K CA -2.067 54.266 56.287 0.076 0.000 0.820 105 K CB 2.695 35.225 32.500 0.050 0.000 1.292 105 K HN -0.068 8.346 8.250 0.274 0.000 0.436 106 V N 0.784 120.797 119.914 0.165 0.000 2.612 106 V HA 0.375 4.597 4.120 0.170 0.000 0.301 106 V C -2.563 173.597 176.094 0.110 0.000 1.059 106 V CA -3.856 58.550 62.300 0.176 0.000 0.886 106 V CB 2.845 34.824 31.823 0.262 0.000 1.007 106 V HN -0.049 8.204 8.190 0.104 0.000 0.426 107 P HA 0.282 4.746 4.420 0.072 0.000 0.277 107 P C -0.138 177.199 177.300 0.061 0.000 1.354 107 P CA -0.520 62.623 63.100 0.072 0.000 0.891 107 P CB 0.180 31.919 31.700 0.064 0.000 1.058 108 M N 4.540 124.170 119.600 0.050 0.000 2.346 108 M HA -0.354 4.144 4.480 0.030 0.000 0.263 108 M C 2.043 178.378 176.300 0.059 0.000 1.064 108 M CA 2.164 57.484 55.300 0.034 0.000 1.083 108 M CB -1.679 30.916 32.600 -0.009 0.000 1.399 108 M HN 0.124 8.445 8.290 0.052 0.000 0.435 109 N N -0.816 117.922 118.700 0.063 0.000 2.364 109 N HA -0.128 4.658 4.740 0.077 0.000 0.183 109 N C 0.605 176.148 175.510 0.054 0.000 1.022 109 N CA 2.205 55.293 53.050 0.064 0.000 0.883 109 N CB -0.138 38.383 38.487 0.058 0.000 0.965 109 N HN 0.303 8.682 8.380 0.062 0.039 0.438 110 T N -0.481 114.102 114.554 0.048 0.000 3.092 110 T HA 0.149 4.517 4.350 0.030 0.000 0.258 110 T C -1.039 173.680 174.700 0.031 0.000 1.031 110 T CA 0.673 62.795 62.100 0.036 0.000 0.925 110 T CB 0.785 69.675 68.868 0.036 0.000 1.036 110 T HN -0.199 7.905 8.240 0.052 0.167 0.544 111 V N 3.511 123.450 119.914 0.041 0.000 2.349 111 V HA 0.079 4.208 4.120 0.016 0.000 0.284 111 V C -1.475 174.650 176.094 0.053 0.000 1.014 111 V CA -1.163 61.157 62.300 0.033 0.000 0.826 111 V CB 1.462 33.305 31.823 0.034 0.000 1.009 111 V HN -0.502 7.509 8.190 0.053 0.211 0.431 112 D N 7.064 127.467 120.400 0.005 0.000 2.362 112 D HA -0.108 4.541 4.640 0.015 0.000 0.242 112 D C -0.762 175.516 176.300 -0.037 0.000 1.132 112 D CA -0.132 53.837 54.000 -0.051 0.000 0.907 112 D CB 1.284 41.984 40.800 -0.167 0.000 1.195 112 D HN 0.112 8.471 8.370 -0.019 0.000 0.429 113 F N -4.138 115.654 119.950 -0.262 0.000 2.848 113 F HA 0.535 4.913 4.527 -0.249 0.000 0.321 113 F C -0.441 175.009 175.800 -0.583 0.000 1.281 113 F CA -2.311 55.442 58.000 -0.412 0.000 1.209 113 F CB -0.869 37.792 39.000 -0.565 0.000 1.152 113 F HN -0.068 7.866 8.300 -0.610 0.000 0.521 114 G N -0.123 108.411 108.800 -0.444 0.000 2.402 114 G HA2 -0.237 3.357 3.960 -0.611 0.000 0.216 114 G HA3 -0.237 3.478 3.960 -0.408 0.000 0.216 114 G C -0.469 174.239 174.900 -0.319 0.000 1.162 114 G CA 1.150 45.968 45.100 -0.469 0.000 0.777 114 G HN -0.173 8.075 8.290 -0.304 -0.140 0.539 115 H N -4.049 115.062 119.070 0.068 0.000 4.628 115 H HA 0.051 4.812 4.556 0.342 0.000 0.104 115 H C -1.764 173.699 175.328 0.225 0.000 1.244 115 H CA 0.081 56.248 56.048 0.198 0.000 0.821 115 H CB 1.989 31.792 29.762 0.070 0.000 1.330 115 H HN -0.315 7.990 8.280 0.041 0.000 0.172 116 V N -5.202 114.859 119.914 0.245 0.000 3.114 116 V HA 0.642 4.953 4.120 0.154 -0.098 0.308 116 V C -1.236 174.864 176.094 0.009 0.000 1.168 116 V CA -2.097 60.270 62.300 0.112 0.000 1.015 116 V CB 3.367 35.213 31.823 0.038 0.000 1.050 116 V HN -0.573 7.758 8.190 0.235 0.000 0.433 117 T N 6.576 121.091 114.554 -0.065 0.000 3.053 117 T HA 0.286 4.557 4.350 -0.131 0.000 0.363 117 T C -1.045 173.464 174.700 -0.319 0.000 1.239 117 T CA -0.241 61.761 62.100 -0.162 0.000 1.071 117 T CB 0.074 68.851 68.868 -0.152 0.000 1.089 117 T HN 0.993 9.083 8.240 -0.053 0.119 0.527 118 E N 6.791 126.805 120.200 -0.310 0.000 2.158 118 E HA 0.698 4.941 4.350 -0.503 -0.195 0.271 118 E C -0.825 175.458 176.600 -0.528 0.000 0.911 118 E CA -0.814 55.330 56.400 -0.426 0.000 0.767 118 E CB 2.113 31.613 29.700 -0.334 0.000 1.120 118 E HN 0.427 8.648 8.360 -0.231 0.000 0.405 119 E N 2.349 122.159 120.200 -0.650 0.000 2.422 119 E HA 0.220 3.961 4.350 -1.016 0.000 0.280 119 E C -1.898 174.390 176.600 -0.521 0.000 1.091 119 E CA -1.340 54.651 56.400 -0.682 0.000 0.849 119 E CB 2.054 31.570 29.700 -0.307 0.000 1.353 119 E HN -0.027 7.954 8.360 -0.631 0.000 0.449 120 W N -1.208 120.133 121.300 0.070 0.000 2.060 120 W HA 0.397 5.211 4.660 0.074 -0.109 0.347 120 W C -0.139 176.385 176.519 0.009 0.000 0.831 120 W CA -2.033 55.341 57.345 0.050 0.000 1.590 120 W CB -0.398 29.073 29.460 0.017 0.000 1.737 120 W HN 0.277 8.179 8.180 -0.463 0.000 0.329 121 R N 3.744 124.309 120.500 0.108 0.000 2.570 121 R HA -0.141 4.197 4.340 -0.004 0.000 0.277 121 R C -1.254 174.963 176.300 -0.138 0.000 1.039 121 R CA -0.459 55.584 56.100 -0.096 0.000 1.065 121 R CB 1.133 31.152 30.300 -0.469 0.000 0.964 121 R HN -0.659 7.721 8.270 0.184 0.000 0.428 122 D N 3.153 123.512 120.400 -0.067 0.000 2.345 122 D HA -0.043 4.589 4.640 -0.013 0.000 0.247 122 D C -1.443 174.827 176.300 -0.050 0.000 1.108 122 D CA -0.065 53.917 54.000 -0.030 0.000 0.894 122 D CB 0.699 41.509 40.800 0.017 0.000 1.203 122 D HN -0.032 8.319 8.370 -0.032 0.000 0.430 123 L N 0.624 121.838 121.223 -0.014 0.000 2.296 123 L HA 0.267 4.649 4.340 0.071 0.000 0.286 123 L C -1.223 175.678 176.870 0.052 0.000 1.023 123 L CA -0.889 53.971 54.840 0.033 0.000 0.812 123 L CB 1.128 43.205 42.059 0.030 0.000 1.223 123 L HN 0.461 8.599 8.230 -0.007 0.088 0.421 124 Q N 1.533 121.379 119.800 0.077 0.000 2.394 124 Q HA 0.387 4.812 4.340 0.046 -0.058 0.273 124 Q C -1.159 174.877 176.000 0.059 0.000 1.089 124 Q CA -2.360 53.480 55.803 0.060 0.000 0.812 124 Q CB 3.104 31.879 28.738 0.061 0.000 1.353 124 Q HN -0.043 8.295 8.270 0.113 0.000 0.438 125 S N 2.741 118.467 115.700 0.043 0.000 2.572 125 S HA 0.006 4.653 4.470 0.040 -0.153 0.279 125 S C -0.335 174.287 174.600 0.037 0.000 1.341 125 S CA 0.839 59.062 58.200 0.037 0.000 1.043 125 S CB 0.405 63.621 63.200 0.028 0.000 0.887 125 S HN 0.373 8.788 8.310 0.037 -0.083 0.516 126 A N 4.532 127.373 122.820 0.035 0.000 2.768 126 A HA 0.235 4.570 4.320 0.024 0.000 0.299 126 A C -2.096 175.501 177.584 0.023 0.000 1.171 126 A CA -0.275 51.778 52.037 0.027 0.000 0.759 126 A CB 1.331 20.347 19.000 0.026 0.000 1.267 126 A HN -0.069 8.103 8.150 0.037 0.000 0.421 127 E N 2.705 122.918 120.200 0.021 0.000 2.366 127 E HA -0.170 4.199 4.350 0.030 0.000 0.266 127 E C -0.436 176.169 176.600 0.009 0.000 1.015 127 E CA 0.163 56.575 56.400 0.021 0.000 0.906 127 E CB 0.537 30.249 29.700 0.020 0.000 0.979 127 E HN 0.011 8.383 8.360 0.020 0.000 0.443 128 K N 0.000 120.404 120.400 0.007 0.000 2.780 128 K HA 0.000 4.305 4.320 -0.024 0.000 0.191 128 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 128 K CB 0.000 32.477 32.500 -0.037 0.000 1.064 128 K HN 0.000 8.263 8.250 0.022 0.000 0.543