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 1ahk_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQVDVKDcAN NEIKKVMVDG cHGSDPcIIH RGKPFTLEAL FDANQNTKTA DATA SEQUENCE KIEIKASLDG LEIDVPGIDT NAcHFVKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKL IGDNGVLAcA IATHGKIRD 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 D HA 0.000 4.614 4.640 -0.044 0.000 0.175 1 D C 0.000 176.276 176.300 -0.040 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 2 Q N 1.850 121.635 119.800 -0.025 0.000 2.967 2 Q HA 0.135 4.477 4.340 0.004 0.000 0.201 2 Q C -0.508 175.486 176.000 -0.010 0.000 1.148 2 Q CA 0.249 56.049 55.803 -0.006 0.000 1.177 2 Q CB 0.657 29.395 28.738 0.000 0.000 1.323 2 Q HN 0.166 8.422 8.270 -0.024 0.000 0.676 3 V N -4.379 115.546 119.914 0.017 0.000 3.089 3 V HA 0.253 4.376 4.120 0.005 0.000 0.312 3 V C -1.081 175.047 176.094 0.056 0.000 1.433 3 V CA -2.460 59.859 62.300 0.032 0.000 1.025 3 V CB 1.999 33.858 31.823 0.059 0.000 1.077 3 V HN 0.153 8.359 8.190 0.027 0.000 0.478 4 D N 1.352 121.802 120.400 0.083 0.000 2.634 4 D HA 0.228 4.900 4.640 0.054 0.000 0.318 4 D C -0.942 175.398 176.300 0.068 0.000 1.226 4 D CA -0.679 53.362 54.000 0.070 0.000 0.899 4 D CB -0.399 40.446 40.800 0.075 0.000 1.025 4 D HN 0.089 8.629 8.370 0.112 -0.102 0.501 5 V N -3.690 116.262 119.914 0.064 0.000 2.546 5 V HA 0.058 4.217 4.120 0.065 0.000 0.284 5 V C -0.050 176.068 176.094 0.040 0.000 1.050 5 V CA -2.236 60.100 62.300 0.060 0.000 0.981 5 V CB 0.587 32.451 31.823 0.068 0.000 0.990 5 V HN -0.678 7.549 8.190 0.061 0.000 0.474 6 K N 6.598 127.017 120.400 0.032 0.000 2.079 6 K HA -0.148 4.183 4.320 0.018 0.000 0.255 6 K C -0.639 175.967 176.600 0.010 0.000 1.114 6 K CA 0.250 56.548 56.287 0.018 0.000 1.056 6 K CB -0.829 31.680 32.500 0.014 0.000 1.176 6 K HN 0.096 8.368 8.250 0.036 0.000 0.353 7 D N 0.521 120.926 120.400 0.008 0.000 2.348 7 D HA 0.058 4.844 4.640 -0.008 -0.151 0.249 7 D C -0.407 175.880 176.300 -0.021 0.000 1.110 7 D CA -1.212 52.785 54.000 -0.006 0.000 0.967 7 D CB 0.991 41.792 40.800 0.001 0.000 1.139 7 D HN -0.273 8.093 8.370 0.013 0.013 0.466 8 c N -0.936 117.637 118.600 -0.045 0.000 3.202 8 c HA 0.222 4.770 4.570 -0.036 0.000 0.237 8 c C -0.386 173.653 174.090 -0.085 0.000 2.183 8 c CA -1.576 54.722 56.329 -0.051 0.000 1.352 8 c CB 0.474 42.957 42.510 -0.046 0.000 2.502 8 c HN -0.214 7.975 8.230 -0.060 0.005 0.524 9 A N 2.133 124.894 122.820 -0.098 0.000 1.843 9 A HA -0.073 4.341 4.320 -0.216 -0.224 0.213 9 A C -0.949 176.587 177.584 -0.080 0.000 1.239 9 A CA 1.983 53.931 52.037 -0.148 0.000 0.606 9 A CB 0.737 19.642 19.000 -0.157 0.000 0.903 9 A HN 0.017 8.125 8.150 -0.071 0.000 0.455 10 N N -3.996 114.680 118.700 -0.040 0.000 3.664 10 N HA -0.028 4.701 4.740 -0.018 0.000 0.129 10 N C -1.550 173.960 175.510 -0.000 0.000 0.945 10 N CA 0.638 53.678 53.050 -0.017 0.000 3.053 10 N CB -0.248 38.233 38.487 -0.010 0.000 1.250 10 N HN -0.345 8.016 8.380 -0.032 0.000 0.800 11 N N -3.494 115.206 118.700 0.000 0.000 2.678 11 N HA -0.323 4.422 4.740 0.009 0.000 0.249 11 N C -0.596 174.924 175.510 0.017 0.000 1.119 11 N CA 1.682 54.737 53.050 0.009 0.000 0.718 11 N CB -0.918 37.573 38.487 0.007 0.000 1.060 11 N HN 0.192 8.568 8.380 -0.007 0.000 0.552 12 E N -3.315 116.900 120.200 0.026 0.000 2.541 12 E HA 0.028 4.396 4.350 0.030 0.000 0.219 12 E C -0.307 176.327 176.600 0.058 0.000 0.922 12 E CA -0.431 55.993 56.400 0.040 0.000 1.095 12 E CB 0.986 30.715 29.700 0.048 0.000 1.112 12 E HN 0.097 8.439 8.360 0.023 0.032 0.516 13 I N -0.098 120.515 120.570 0.071 0.000 3.055 13 I HA -0.328 4.049 4.170 0.161 -0.111 0.308 13 I C 0.865 177.008 176.117 0.045 0.000 1.224 13 I CA 1.457 62.814 61.300 0.096 0.000 1.443 13 I CB 0.351 38.406 38.000 0.091 0.000 1.318 13 I HN -0.271 7.971 8.210 0.054 0.000 0.577 14 K N 4.537 124.949 120.400 0.019 0.000 2.352 14 K HA 0.039 4.360 4.320 0.001 0.000 0.194 14 K C -0.582 176.012 176.600 -0.011 0.000 1.038 14 K CA 0.382 56.665 56.287 -0.007 0.000 1.023 14 K CB 0.814 33.293 32.500 -0.035 0.000 0.840 14 K HN 0.304 8.563 8.250 0.016 0.000 0.519 15 K N -0.789 119.606 120.400 -0.008 0.000 2.589 15 K HA 0.119 4.438 4.320 -0.003 0.000 0.298 15 K C -2.574 174.027 176.600 0.002 0.000 1.136 15 K CA 0.354 56.636 56.287 -0.009 0.000 1.020 15 K CB 3.014 35.498 32.500 -0.027 0.000 1.345 15 K HN -0.437 7.814 8.250 0.000 0.000 0.478 16 V N 4.699 124.622 119.914 0.016 0.000 2.419 16 V HA 0.384 4.521 4.120 0.028 0.000 0.287 16 V C -2.699 173.408 176.094 0.021 0.000 1.017 16 V CA -0.676 61.641 62.300 0.028 0.000 0.844 16 V CB 0.917 32.767 31.823 0.046 0.000 1.011 16 V HN 0.339 8.538 8.190 0.014 0.000 0.429 17 M N 6.358 125.966 119.600 0.013 0.000 3.053 17 M HA 0.471 4.964 4.480 0.023 0.000 0.281 17 M C -2.152 174.152 176.300 0.007 0.000 1.304 17 M CA -1.258 54.049 55.300 0.012 0.000 0.767 17 M CB 3.991 36.592 32.600 0.001 0.000 1.730 17 M HN 0.084 8.378 8.290 0.007 0.000 0.437 18 V N -4.335 115.593 119.914 0.023 0.000 2.737 18 V HA 0.233 4.288 4.120 -0.108 0.000 0.298 18 V C -1.704 174.456 176.094 0.110 0.000 1.163 18 V CA -1.437 60.879 62.300 0.026 0.000 0.925 18 V CB 2.164 34.092 31.823 0.175 0.000 1.037 18 V HN 0.209 8.415 8.190 0.027 0.000 0.433 19 D N 7.367 127.812 120.400 0.074 0.000 2.422 19 D HA -0.122 4.537 4.640 0.031 0.000 0.263 19 D C 0.127 176.543 176.300 0.193 0.000 1.334 19 D CA 1.042 55.104 54.000 0.102 0.000 1.105 19 D CB -0.709 40.129 40.800 0.063 0.000 1.107 19 D HN 0.385 8.724 8.370 -0.053 0.000 0.522 20 G N 2.825 111.654 108.800 0.050 0.000 2.892 20 G HA2 -0.453 3.403 3.960 -0.173 0.000 0.686 20 G HA3 -0.453 3.408 3.960 -0.164 0.000 0.686 20 G C -1.531 173.307 174.900 -0.104 0.000 1.244 20 G CA 0.212 45.260 45.100 -0.086 0.000 0.947 20 G HN -0.046 8.238 8.290 0.009 0.011 0.584 21 c N 3.169 121.699 118.600 -0.116 0.000 6.223 21 c HA -0.160 4.242 4.570 -0.388 -0.065 0.197 21 c C -2.378 171.733 174.090 0.035 0.000 0.641 21 c CA 0.441 56.619 56.329 -0.250 0.000 2.265 21 c CB 0.182 42.453 42.510 -0.399 0.000 1.315 21 c HN 0.344 8.537 8.230 -0.061 0.000 0.371 22 H N -0.156 118.919 119.070 0.009 0.000 4.445 22 H HA -0.264 4.312 4.556 0.033 0.000 0.289 22 H C -1.500 173.848 175.328 0.033 0.000 0.656 22 H CA 1.008 57.070 56.048 0.023 0.000 0.800 22 H CB 0.536 30.304 29.762 0.011 0.000 1.122 22 H HN -0.006 8.258 8.280 -0.025 0.000 0.319 23 G N 0.597 109.536 108.800 0.232 0.000 2.552 23 G HA2 0.164 4.203 3.960 0.131 0.000 0.324 23 G HA3 0.164 4.313 3.960 0.122 -0.116 0.324 23 G C -1.289 173.682 174.900 0.119 0.000 1.217 23 G CA -1.716 43.471 45.100 0.146 0.000 0.989 23 G HN 0.106 8.557 8.290 0.267 0.000 0.490 24 S N -1.839 113.908 115.700 0.079 0.000 4.155 24 S HA -0.450 4.047 4.470 0.044 0.000 0.346 24 S C -0.594 174.027 174.600 0.035 0.000 1.863 24 S CA 3.590 61.821 58.200 0.051 0.000 4.245 24 S CB -0.654 62.575 63.200 0.048 0.000 0.217 24 S HN 0.543 8.898 8.310 0.076 0.000 0.454 25 D N 2.680 123.085 120.400 0.009 0.000 2.126 25 D HA 0.017 4.642 4.640 -0.024 0.000 0.240 25 D C -1.634 174.664 176.300 -0.004 0.000 1.316 25 D CA 0.023 54.003 54.000 -0.032 0.000 0.945 25 D CB -0.353 40.372 40.800 -0.125 0.000 1.301 25 D HN -0.441 7.919 8.370 0.012 0.018 0.537 26 P HA -0.024 4.674 4.420 0.078 -0.232 0.256 26 P C -0.463 176.842 177.300 0.008 0.000 1.688 26 P CA -0.956 62.153 63.100 0.015 0.000 1.162 26 P CB -1.514 30.165 31.700 -0.034 0.000 1.870 27 c N 5.322 123.949 118.600 0.044 0.000 1.436 27 c HA -0.349 4.434 4.570 0.120 -0.142 0.488 27 c C -0.600 173.486 174.090 -0.007 0.000 1.365 27 c CA -0.245 56.116 56.329 0.053 0.000 1.726 27 c CB -1.686 40.853 42.510 0.049 0.000 3.162 27 c HN -0.171 8.073 8.230 0.061 0.023 0.607 28 I N 9.000 129.580 120.570 0.015 0.000 2.396 28 I HA 0.562 4.905 4.170 -0.095 -0.230 0.292 28 I C -0.293 175.767 176.117 -0.095 0.000 0.999 28 I CA -0.695 60.569 61.300 -0.061 0.000 1.310 28 I CB 0.316 38.276 38.000 -0.067 0.000 1.404 28 I HN -0.144 8.121 8.210 0.092 0.000 0.496 29 I N 1.490 121.932 120.570 -0.214 0.000 3.133 29 I HA 0.259 4.464 4.170 -0.072 -0.078 0.311 29 I C -1.788 174.198 176.117 -0.217 0.000 1.072 29 I CA -2.408 58.750 61.300 -0.237 0.000 1.015 29 I CB 2.137 39.788 38.000 -0.581 0.000 1.233 29 I HN 0.220 8.299 8.210 -0.217 0.000 0.473 30 H N -0.341 118.585 119.070 -0.240 0.000 2.651 30 H HA 0.462 4.954 4.556 -0.107 0.000 0.353 30 H C 0.107 175.356 175.328 -0.132 0.000 1.178 30 H CA -1.211 54.753 56.048 -0.141 0.000 1.224 30 H CB 2.966 32.667 29.762 -0.101 0.000 1.702 30 H HN 0.276 8.617 8.280 0.103 0.000 0.550 31 R N -0.309 120.218 120.500 0.045 0.000 2.691 31 R HA 0.116 4.470 4.340 0.023 0.000 0.259 31 R C 0.163 176.495 176.300 0.053 0.000 1.048 31 R CA -0.817 55.304 56.100 0.034 0.000 1.086 31 R CB 0.882 31.200 30.300 0.030 0.000 1.166 31 R HN 0.435 8.735 8.270 0.050 0.000 0.526 32 G N -2.443 106.394 108.800 0.062 0.000 2.162 32 G HA2 -0.438 3.760 3.960 0.066 0.000 0.260 32 G HA3 -0.438 3.551 3.960 0.049 0.000 0.260 32 G C -1.098 173.833 174.900 0.052 0.000 0.976 32 G CA 0.432 45.567 45.100 0.058 0.000 0.655 32 G HN 0.423 8.759 8.290 0.077 0.000 0.533 33 K N -0.622 119.807 120.400 0.048 0.000 2.464 33 K HA 0.391 4.736 4.320 0.041 0.000 0.253 33 K C -2.880 173.749 176.600 0.048 0.000 0.933 33 K CA -3.502 52.806 56.287 0.034 0.000 0.801 33 K CB 2.768 35.264 32.500 -0.006 0.000 1.271 33 K HN -0.573 7.643 8.250 0.046 0.061 0.430 34 P HA 0.107 4.806 4.420 0.252 -0.128 0.274 34 P C -0.903 176.451 177.300 0.090 0.000 1.291 34 P CA -0.384 62.803 63.100 0.146 0.000 0.815 34 P CB -0.117 31.668 31.700 0.141 0.000 0.897 35 F N 8.763 128.529 119.950 -0.308 0.000 2.833 35 F HA 0.157 4.717 4.527 -0.281 -0.202 0.327 35 F C -1.072 174.720 175.800 -0.014 0.000 1.184 35 F CA -3.622 54.117 58.000 -0.436 0.000 1.328 35 F CB -0.917 37.361 39.000 -1.203 0.000 1.440 35 F HN 0.052 8.183 8.300 -0.282 0.000 0.569 36 T N 6.852 121.381 114.554 -0.042 0.000 3.416 36 T HA -0.168 4.309 4.350 0.142 -0.041 0.247 36 T C 0.187 174.751 174.700 -0.226 0.000 0.973 36 T CA 0.772 62.863 62.100 -0.016 0.000 1.166 36 T CB -1.175 67.721 68.868 0.047 0.000 1.040 36 T HN -0.404 7.774 8.240 0.039 0.086 0.746 37 L N 4.898 125.848 121.223 -0.455 0.000 2.483 37 L HA -0.005 4.073 4.340 -0.438 0.000 0.277 37 L C -1.296 175.531 176.870 -0.072 0.000 1.248 37 L CA 0.950 55.562 54.840 -0.381 0.000 0.825 37 L CB 0.605 42.444 42.059 -0.365 0.000 1.096 37 L HN -0.142 7.778 8.230 -0.492 0.015 0.512 38 E N 0.347 120.535 120.200 -0.020 0.000 2.394 38 E HA 0.193 4.574 4.350 0.052 0.000 0.266 38 E C -2.045 174.590 176.600 0.059 0.000 1.065 38 E CA -1.060 55.356 56.400 0.026 0.000 0.885 38 E CB 4.106 33.798 29.700 -0.013 0.000 1.659 38 E HN -0.211 8.129 8.360 -0.033 0.000 0.462 39 A N -1.129 121.724 122.820 0.054 0.000 1.051 39 A HA -0.018 4.448 4.320 0.075 -0.101 0.199 39 A C -2.409 175.244 177.584 0.115 0.000 0.940 39 A CA 0.363 52.462 52.037 0.103 0.000 0.628 39 A CB 0.587 19.676 19.000 0.149 0.000 0.521 39 A HN 0.332 8.490 8.150 0.014 0.000 0.327 40 L N 0.612 121.847 121.223 0.019 0.000 2.397 40 L HA 0.356 4.333 4.340 -0.606 0.000 0.266 40 L C -0.996 175.837 176.870 -0.061 0.000 1.040 40 L CA -1.544 53.141 54.840 -0.257 0.000 0.800 40 L CB 2.371 44.284 42.059 -0.244 0.000 1.324 40 L HN 0.076 8.209 8.230 0.022 0.111 0.469 41 F N -8.404 111.397 119.950 -0.248 0.000 2.767 41 F HA 0.184 4.647 4.527 -0.106 0.000 0.317 41 F C -2.830 172.880 175.800 -0.150 0.000 1.119 41 F CA -0.491 57.409 58.000 -0.165 0.000 0.971 41 F CB 1.466 40.381 39.000 -0.141 0.000 1.251 41 F HN -0.139 7.550 8.300 -1.018 0.000 0.450 42 D N 2.879 123.330 120.400 0.083 0.000 2.317 42 D HA 0.069 4.706 4.640 -0.005 0.000 0.234 42 D C 0.048 176.453 176.300 0.175 0.000 1.112 42 D CA -1.233 52.805 54.000 0.063 0.000 0.840 42 D CB 1.561 42.384 40.800 0.039 0.000 1.078 42 D HN 0.283 8.729 8.370 0.125 0.000 0.486 43 A N 4.786 127.742 122.820 0.227 0.000 2.572 43 A HA -0.209 4.298 4.320 0.312 0.000 0.256 43 A C -0.312 177.357 177.584 0.142 0.000 1.041 43 A CA 1.067 53.249 52.037 0.242 0.000 0.790 43 A CB 0.195 19.333 19.000 0.230 0.000 0.947 43 A HN 0.168 8.443 8.150 0.207 0.000 0.518 44 N N 2.159 120.930 118.700 0.119 0.000 2.159 44 N HA -0.015 4.766 4.740 0.068 0.000 0.217 44 N C -0.261 175.283 175.510 0.058 0.000 1.223 44 N CA 0.134 53.228 53.050 0.074 0.000 0.896 44 N CB 0.999 39.523 38.487 0.062 0.000 1.064 44 N HN 0.416 8.875 8.380 0.132 0.000 0.518 45 Q N 0.538 120.376 119.800 0.065 0.000 2.897 45 Q HA 0.038 4.399 4.340 0.035 0.000 0.201 45 Q C -1.779 174.248 176.000 0.045 0.000 1.137 45 Q CA 0.201 56.032 55.803 0.046 0.000 0.620 45 Q CB 1.035 29.800 28.738 0.045 0.000 4.785 45 Q HN -0.507 7.815 8.270 0.087 0.000 0.362 46 N N -2.607 116.117 118.700 0.040 0.000 2.732 46 N HA 0.150 4.913 4.740 0.039 0.000 0.230 46 N C -2.185 173.345 175.510 0.033 0.000 1.487 46 N CA -0.148 52.923 53.050 0.035 0.000 0.765 46 N CB 1.001 39.504 38.487 0.027 0.000 1.384 46 N HN 0.135 8.538 8.380 0.038 0.000 0.530 47 T N 0.189 114.767 114.554 0.040 0.000 3.170 47 T HA 0.190 4.556 4.350 0.027 0.000 0.315 47 T C -0.071 174.650 174.700 0.035 0.000 0.967 47 T CA -1.118 61.003 62.100 0.034 0.000 1.024 47 T CB 1.059 69.948 68.868 0.035 0.000 1.018 47 T HN -0.574 7.821 8.240 0.050 -0.124 0.449 48 K N 6.576 126.991 120.400 0.026 0.000 2.360 48 K HA -0.231 4.102 4.320 0.022 0.000 0.201 48 K C 0.197 176.809 176.600 0.020 0.000 1.046 48 K CA 1.948 58.247 56.287 0.021 0.000 0.945 48 K CB -0.775 31.733 32.500 0.014 0.000 0.750 48 K HN 0.321 8.585 8.250 0.022 0.000 0.464 49 T N -2.748 111.820 114.554 0.024 0.000 2.900 49 T HA -0.010 4.353 4.350 0.022 0.000 0.326 49 T C -1.807 172.915 174.700 0.036 0.000 1.145 49 T CA -1.421 60.695 62.100 0.026 0.000 0.963 49 T CB 1.958 70.840 68.868 0.024 0.000 1.512 49 T HN -0.723 7.479 8.240 0.025 0.053 0.552 50 A N -3.942 118.903 122.820 0.042 0.000 2.571 50 A HA 0.010 4.365 4.320 0.058 0.000 0.296 50 A C -2.816 174.801 177.584 0.056 0.000 1.005 50 A CA -0.100 51.971 52.037 0.056 0.000 0.682 50 A CB 2.275 21.314 19.000 0.065 0.000 1.292 50 A HN -0.185 7.988 8.150 0.038 0.000 0.420 51 K N -1.359 119.073 120.400 0.053 0.000 2.208 51 K HA 0.428 4.776 4.320 0.047 0.000 0.240 51 K C -1.391 175.232 176.600 0.038 0.000 1.088 51 K CA -2.128 54.184 56.287 0.041 0.000 0.902 51 K CB 3.925 36.438 32.500 0.022 0.000 1.355 51 K HN 0.138 8.335 8.250 0.055 0.086 0.526 52 I N -2.219 118.356 120.570 0.009 0.000 2.793 52 I HA 0.110 4.441 4.170 -0.002 -0.162 0.295 52 I C -2.341 173.749 176.117 -0.045 0.000 1.610 52 I CA 0.175 61.463 61.300 -0.020 0.000 0.986 52 I CB 3.034 40.994 38.000 -0.067 0.000 1.402 52 I HN -0.083 8.130 8.210 0.006 0.000 0.500 53 E N 3.744 123.911 120.200 -0.055 0.000 4.172 53 E HA 0.226 4.538 4.350 -0.064 0.000 0.197 53 E C -1.913 174.640 176.600 -0.079 0.000 1.088 53 E CA -0.751 55.612 56.400 -0.061 0.000 1.461 53 E CB 1.789 31.464 29.700 -0.042 0.000 1.180 53 E HN -0.093 8.240 8.360 -0.045 0.000 0.419 54 I N -0.442 120.059 120.570 -0.115 0.000 2.662 54 I HA -0.099 4.138 4.170 -0.133 -0.146 0.291 54 I C -0.924 175.076 176.117 -0.194 0.000 1.046 54 I CA -2.079 59.120 61.300 -0.169 0.000 1.361 54 I CB 0.906 38.767 38.000 -0.231 0.000 1.429 54 I HN -0.486 7.642 8.210 -0.137 0.000 0.558 55 K N 2.932 123.207 120.400 -0.209 0.000 2.762 55 K HA 0.155 4.384 4.320 -0.152 0.000 0.272 55 K C -2.199 174.320 176.600 -0.135 0.000 1.093 55 K CA -0.171 56.026 56.287 -0.151 0.000 1.048 55 K CB 2.533 34.980 32.500 -0.088 0.000 1.304 55 K HN 0.097 8.211 8.250 -0.227 0.000 0.511 56 A N 3.500 126.222 122.820 -0.164 0.000 2.303 56 A HA 0.660 5.141 4.320 0.009 -0.155 0.320 56 A C -1.109 176.471 177.584 -0.007 0.000 1.192 56 A CA -1.624 50.379 52.037 -0.057 0.000 0.821 56 A CB 2.196 21.142 19.000 -0.091 0.000 1.188 56 A HN -0.040 7.981 8.150 -0.215 0.000 0.492 57 S N 3.005 118.741 115.700 0.061 0.000 2.498 57 S HA 0.231 4.707 4.470 0.011 0.000 0.317 57 S C -1.111 173.557 174.600 0.114 0.000 1.090 57 S CA -1.196 57.034 58.200 0.050 0.000 1.089 57 S CB 2.262 65.484 63.200 0.037 0.000 0.997 57 S HN -0.068 8.303 8.310 0.101 0.000 0.470 58 L N 5.908 127.170 121.223 0.064 0.000 2.354 58 L HA 0.479 4.959 4.340 0.233 0.000 0.269 58 L C 0.658 177.568 176.870 0.067 0.000 1.005 58 L CA -1.737 53.174 54.840 0.119 0.000 0.819 58 L CB 3.527 45.574 42.059 -0.021 0.000 1.311 58 L HN 0.233 8.449 8.230 0.002 0.015 0.423 59 D N 7.029 127.488 120.400 0.098 0.000 2.156 59 D HA -0.265 4.405 4.640 0.051 0.000 0.190 59 D C 0.535 176.854 176.300 0.033 0.000 0.998 59 D CA 2.847 56.884 54.000 0.062 0.000 0.842 59 D CB 0.257 41.100 40.800 0.073 0.000 0.974 59 D HN 0.075 8.535 8.370 0.150 0.000 0.447 60 G N -2.624 106.193 108.800 0.029 0.000 3.371 60 G HA2 -0.034 3.927 3.960 0.001 0.000 0.248 60 G HA3 -0.034 3.930 3.960 0.007 0.000 0.248 60 G C -1.026 173.845 174.900 -0.048 0.000 1.161 60 G CA -0.135 44.965 45.100 -0.001 0.000 0.796 60 G HN 0.182 8.505 8.290 0.055 0.000 0.539 61 L N -0.521 120.657 121.223 -0.076 0.000 2.440 61 L HA 0.214 4.479 4.340 -0.126 0.000 0.261 61 L C -1.401 175.394 176.870 -0.125 0.000 1.382 61 L CA 0.025 54.770 54.840 -0.158 0.000 0.871 61 L CB 1.734 43.577 42.059 -0.361 0.000 1.052 61 L HN -0.625 7.342 8.230 -0.038 0.241 0.509 62 E N 3.033 123.195 120.200 -0.063 0.000 1.999 62 E HA -0.050 4.367 4.350 -0.025 -0.082 0.296 62 E C -0.616 175.958 176.600 -0.043 0.000 1.187 62 E CA -0.409 55.969 56.400 -0.036 0.000 1.229 62 E CB -1.245 28.446 29.700 -0.014 0.000 1.131 62 E HN 0.224 8.555 8.360 -0.050 0.000 0.478 63 I N 2.719 123.245 120.570 -0.072 0.000 3.205 63 I HA -0.359 3.798 4.170 -0.022 0.000 0.287 63 I C -0.401 175.685 176.117 -0.051 0.000 1.266 63 I CA 1.558 62.822 61.300 -0.060 0.000 1.378 63 I CB 0.502 38.435 38.000 -0.113 0.000 1.347 63 I HN -0.239 7.871 8.210 -0.102 0.039 0.603 64 D N 1.437 121.815 120.400 -0.036 0.000 2.722 64 D HA 0.173 4.770 4.640 -0.072 0.000 0.231 64 D C -1.912 174.373 176.300 -0.025 0.000 1.218 64 D CA -0.036 53.941 54.000 -0.038 0.000 0.753 64 D CB 3.389 44.185 40.800 -0.006 0.000 1.471 64 D HN -0.083 8.288 8.370 0.002 0.000 0.455 65 V N 1.467 121.344 119.914 -0.062 0.000 2.546 65 V HA 0.384 4.487 4.120 -0.029 0.000 0.260 65 V C -1.879 174.187 176.094 -0.046 0.000 0.933 65 V CA -3.067 59.183 62.300 -0.083 0.000 0.994 65 V CB 1.036 32.732 31.823 -0.211 0.000 1.160 65 V HN 0.041 8.190 8.190 -0.069 0.000 0.523 66 P HA 0.064 4.480 4.420 -0.008 0.000 0.245 66 P C -0.327 176.987 177.300 0.022 0.000 1.212 66 P CA 0.483 63.587 63.100 0.006 0.000 0.774 66 P CB 0.316 32.026 31.700 0.016 0.000 0.999 67 G N -3.275 105.550 108.800 0.040 0.000 2.192 67 G HA2 -0.198 3.797 3.960 0.058 0.000 0.152 67 G HA3 -0.198 3.793 3.960 0.051 0.000 0.152 67 G C -0.067 174.910 174.900 0.129 0.000 1.057 67 G CA -0.606 44.534 45.100 0.066 0.000 0.748 67 G HN -0.367 7.850 8.290 0.037 0.095 0.488 68 I N -0.871 119.820 120.570 0.203 0.000 2.091 68 I HA -0.268 4.019 4.170 0.196 0.000 0.239 68 I C 0.808 177.109 176.117 0.308 0.000 1.061 68 I CA 2.213 63.690 61.300 0.296 0.000 1.317 68 I CB -0.200 38.107 38.000 0.511 0.000 1.031 68 I HN 0.014 8.327 8.210 0.172 0.000 0.401 69 D N -0.927 119.762 120.400 0.482 0.000 2.348 69 D HA -0.104 4.664 4.640 0.214 0.000 0.272 69 D C 0.198 176.601 176.300 0.171 0.000 1.237 69 D CA 0.203 54.405 54.000 0.337 0.000 1.042 69 D CB 0.129 41.251 40.800 0.536 0.000 1.117 69 D HN -0.503 8.285 8.370 0.696 0.000 0.548 70 T N -8.358 106.270 114.554 0.122 0.000 3.004 70 T HA 0.017 4.404 4.350 0.062 0.000 0.266 70 T C -0.943 173.799 174.700 0.070 0.000 0.986 70 T CA -0.358 61.782 62.100 0.067 0.000 0.902 70 T CB 1.770 70.653 68.868 0.025 0.000 1.118 70 T HN -0.255 8.069 8.240 0.139 0.000 0.522 71 N N 0.036 118.796 118.700 0.100 0.000 3.664 71 N HA -0.044 4.789 4.740 0.070 -0.051 0.139 71 N C -1.380 174.192 175.510 0.103 0.000 1.286 71 N CA 0.524 53.623 53.050 0.080 0.000 1.541 71 N CB 0.154 38.672 38.487 0.052 0.000 1.689 71 N HN -0.485 8.098 8.380 0.144 -0.117 0.695 72 A N -2.654 120.254 122.820 0.146 0.000 2.723 72 A HA -0.430 4.134 4.320 0.238 -0.101 0.305 72 A C -0.196 177.470 177.584 0.138 0.000 1.513 72 A CA 1.676 53.815 52.037 0.171 0.000 0.925 72 A CB -1.300 17.772 19.000 0.120 0.000 0.956 72 A HN -0.128 8.370 8.150 0.148 -0.259 0.508 73 c N -2.342 116.349 118.600 0.151 0.000 2.543 73 c HA 0.013 4.822 4.570 0.007 -0.234 0.289 73 c C 1.063 175.218 174.090 0.108 0.000 1.368 73 c CA 0.049 56.425 56.329 0.077 0.000 1.778 73 c CB -0.537 42.009 42.510 0.059 0.000 2.155 73 c HN 0.077 8.374 8.230 0.188 0.045 0.529 74 H N -1.544 117.532 119.070 0.010 0.000 2.543 74 H HA -0.196 4.273 4.556 -0.145 0.000 0.286 74 H C 0.552 175.700 175.328 -0.301 0.000 1.037 74 H CA 2.252 58.210 56.048 -0.149 0.000 1.250 74 H CB -0.079 29.565 29.762 -0.196 0.000 1.373 74 H HN 0.214 8.652 8.280 0.263 0.000 0.580 75 F N -6.371 113.570 119.950 -0.015 0.000 2.694 75 F HA 0.021 4.466 4.527 -0.137 0.000 0.292 75 F C -1.407 174.330 175.800 -0.106 0.000 1.121 75 F CA 0.250 58.207 58.000 -0.071 0.000 1.352 75 F CB 1.391 40.402 39.000 0.019 0.000 1.107 75 F HN -0.392 8.027 8.300 0.317 0.070 0.597 76 V N -4.737 115.177 119.914 -0.001 0.000 3.230 76 V HA 0.130 4.084 4.120 -0.276 0.000 0.302 76 V C -1.665 174.185 176.094 -0.406 0.000 1.421 76 V CA -3.106 58.989 62.300 -0.341 0.000 1.065 76 V CB 3.545 34.987 31.823 -0.635 0.000 1.097 76 V HN -1.050 7.054 8.190 0.049 0.115 0.460 77 K N 2.260 122.273 120.400 -0.646 0.000 2.062 77 K HA 0.037 4.237 4.320 -0.200 0.000 0.251 77 K C -0.088 176.368 176.600 -0.241 0.000 1.113 77 K CA -0.037 56.050 56.287 -0.334 0.000 1.096 77 K CB -3.049 29.298 32.500 -0.256 0.000 1.099 77 K HN 0.196 7.778 8.250 -1.113 0.000 0.350 78 c N -0.597 117.923 118.600 -0.133 0.000 2.320 78 c HA -0.291 4.405 4.570 -0.036 -0.147 0.266 78 c C -1.161 172.913 174.090 -0.026 0.000 1.119 78 c CA 0.773 57.071 56.329 -0.051 0.000 1.813 78 c CB -2.701 39.801 42.510 -0.014 0.000 2.057 78 c HN 0.194 8.341 8.230 -0.116 0.014 0.433 79 P HA -0.032 4.553 4.420 0.021 -0.153 0.274 79 P C -1.111 176.208 177.300 0.032 0.000 1.291 79 P CA 0.476 63.582 63.100 0.010 0.000 0.815 79 P CB -0.239 31.465 31.700 0.006 0.000 0.897 80 L N 4.383 125.648 121.223 0.071 0.000 2.208 80 L HA 0.170 4.613 4.340 0.171 0.000 0.196 80 L C 0.842 177.780 176.870 0.114 0.000 1.130 80 L CA 1.100 56.025 54.840 0.142 0.000 0.791 80 L CB 0.595 42.777 42.059 0.205 0.000 0.969 80 L HN 0.116 8.385 8.230 0.065 0.000 0.468 81 V N -2.519 117.450 119.914 0.092 0.000 3.440 81 V HA -0.437 3.783 4.120 0.061 -0.064 0.377 81 V C -0.978 175.162 176.094 0.077 0.000 2.191 81 V CA 1.894 64.235 62.300 0.069 0.000 2.193 81 V CB 0.247 32.099 31.823 0.050 0.000 1.831 81 V HN -0.555 7.817 8.190 0.089 -0.128 0.510 82 K N 0.011 120.446 120.400 0.059 0.000 2.969 82 K HA 0.219 4.832 4.320 0.071 -0.250 0.222 82 K C -0.358 176.272 176.600 0.049 0.000 1.172 82 K CA -0.457 55.864 56.287 0.057 0.000 1.192 82 K CB -1.219 31.308 32.500 0.044 0.000 1.111 82 K HN 0.028 8.307 8.250 0.048 0.000 0.457 83 G N -0.090 108.742 108.800 0.053 0.000 4.658 83 G HA2 0.081 4.062 3.960 0.036 0.000 0.279 83 G HA3 0.081 4.061 3.960 0.035 0.000 0.279 83 G C -1.875 173.052 174.900 0.046 0.000 0.997 83 G CA 0.424 45.549 45.100 0.041 0.000 0.765 83 G HN -0.470 7.773 8.290 0.064 0.085 0.442 84 Q N -1.470 118.368 119.800 0.064 0.000 2.438 84 Q HA 0.101 4.470 4.340 0.048 0.000 0.272 84 Q C -3.045 173.009 176.000 0.090 0.000 0.994 84 Q CA -0.388 55.456 55.803 0.068 0.000 0.887 84 Q CB 2.909 31.690 28.738 0.072 0.000 1.432 84 Q HN -0.636 7.679 8.270 0.075 0.000 0.392 85 Q N 4.199 124.037 119.800 0.063 0.000 2.274 85 Q HA 0.070 4.507 4.340 0.021 -0.085 0.260 85 Q C -1.763 174.270 176.000 0.055 0.000 0.974 85 Q CA -1.105 54.714 55.803 0.026 0.000 0.876 85 Q CB 2.572 31.302 28.738 -0.013 0.000 1.297 85 Q HN 0.182 8.481 8.270 0.049 0.000 0.446 86 Y N 3.391 123.558 120.300 -0.221 0.000 2.677 86 Y HA 0.273 4.714 4.550 -0.182 0.000 0.334 86 Y C -3.403 172.220 175.900 -0.463 0.000 1.196 86 Y CA -0.775 57.166 58.100 -0.264 0.000 1.059 86 Y CB 3.228 41.576 38.460 -0.186 0.000 1.315 86 Y HN 0.164 8.254 8.280 -0.318 0.000 0.455 87 D N 0.380 120.578 120.400 -0.336 0.000 2.375 87 D HA 0.114 4.168 4.640 -0.977 0.000 0.259 87 D C -1.482 174.694 176.300 -0.206 0.000 1.235 87 D CA -1.370 52.306 54.000 -0.540 0.000 0.924 87 D CB 0.232 40.879 40.800 -0.256 0.000 1.143 87 D HN 0.085 8.563 8.370 0.181 0.000 0.529 88 I N 2.602 123.039 120.570 -0.222 0.000 2.905 88 I HA -0.319 4.014 4.170 0.271 0.000 0.182 88 I C -1.176 174.900 176.117 -0.069 0.000 1.387 88 I CA 1.644 63.024 61.300 0.133 0.000 0.729 88 I CB 1.187 39.366 38.000 0.298 0.000 1.777 88 I HN 0.197 7.889 8.210 -0.865 0.000 1.051 89 K N -2.209 118.051 120.400 -0.235 0.000 3.957 89 K HA 0.013 4.292 4.320 -0.069 0.000 0.464 89 K C -1.755 174.400 176.600 -0.742 0.000 1.065 89 K CA -0.182 55.948 56.287 -0.262 0.000 0.865 89 K CB 1.970 34.381 32.500 -0.149 0.000 1.556 89 K HN -0.275 7.753 8.250 -0.371 0.000 0.597 90 Y N -1.804 118.519 120.300 0.039 0.000 2.555 90 Y HA 0.097 4.679 4.550 0.053 0.000 0.307 90 Y C -0.881 175.049 175.900 0.049 0.000 1.138 90 Y CA -0.591 57.536 58.100 0.044 0.000 1.335 90 Y CB 1.597 40.085 38.460 0.046 0.000 1.115 90 Y HN 0.163 8.446 8.280 0.005 0.000 0.565 91 T N -1.296 113.325 114.554 0.112 0.000 2.533 91 T HA -0.272 4.145 4.350 0.112 0.000 0.366 91 T C -0.263 174.582 174.700 0.242 0.000 1.055 91 T CA 0.654 62.830 62.100 0.126 0.000 1.043 91 T CB 0.711 69.619 68.868 0.067 0.000 1.044 91 T HN -0.090 8.172 8.240 0.036 0.000 0.535 92 W N 0.634 121.952 121.300 0.029 0.000 2.861 92 W HA -0.025 4.683 4.660 0.080 0.000 0.302 92 W C -2.624 173.937 176.519 0.070 0.000 1.068 92 W CA -0.175 57.210 57.345 0.067 0.000 1.161 92 W CB 1.654 31.168 29.460 0.090 0.000 0.981 92 W HN -0.273 8.054 8.180 0.244 0.000 0.322 93 N N 5.370 124.184 118.700 0.189 0.000 2.400 93 N HA -0.116 4.739 4.740 0.192 0.000 0.267 93 N C -1.146 174.545 175.510 0.301 0.000 1.208 93 N CA 0.153 53.316 53.050 0.189 0.000 0.951 93 N CB -0.121 38.410 38.487 0.074 0.000 1.227 93 N HN 0.114 8.497 8.380 0.006 0.000 0.488 94 V N 7.732 127.861 119.914 0.358 0.000 2.348 94 V HA 0.213 4.601 4.120 0.447 0.000 0.270 94 V C -1.089 175.118 176.094 0.189 0.000 1.037 94 V CA -3.690 58.818 62.300 0.346 0.000 0.872 94 V CB 1.566 33.560 31.823 0.284 0.000 1.002 94 V HN -0.065 8.305 8.190 0.300 0.000 0.464 95 P HA 0.042 4.516 4.420 0.090 0.000 0.200 95 P C 0.295 177.651 177.300 0.094 0.000 1.204 95 P CA 0.956 64.120 63.100 0.106 0.000 0.886 95 P CB 1.013 32.768 31.700 0.091 0.000 0.718 96 K N -3.509 116.945 120.400 0.090 0.000 2.585 96 K HA 0.082 4.442 4.320 0.067 0.000 0.198 96 K C -0.440 176.208 176.600 0.079 0.000 1.403 96 K CA 0.290 56.620 56.287 0.071 0.000 1.021 96 K CB 1.512 34.043 32.500 0.053 0.000 1.558 96 K HN -0.029 8.279 8.250 0.096 0.000 0.524 97 I N -4.237 116.386 120.570 0.088 0.000 4.586 97 I HA -0.493 3.735 4.170 0.098 0.000 0.195 97 I C -2.200 173.954 176.117 0.062 0.000 1.533 97 I CA 0.568 61.925 61.300 0.096 0.000 1.320 97 I CB -1.438 36.648 38.000 0.144 0.000 2.386 97 I HN -0.227 8.034 8.210 0.085 0.000 0.279 98 A N -2.742 120.105 122.820 0.045 0.000 6.923 98 A HA -0.208 4.125 4.320 0.022 0.000 0.267 98 A C -2.427 175.165 177.584 0.014 0.000 2.116 98 A CA -0.165 51.888 52.037 0.026 0.000 0.821 98 A CB -0.882 18.133 19.000 0.025 0.000 1.086 98 A HN -0.352 7.733 8.150 0.047 0.093 0.409 99 P HA 0.003 4.401 4.420 -0.037 0.000 0.278 99 P C -1.420 175.868 177.300 -0.019 0.000 1.238 99 P CA -0.377 62.710 63.100 -0.022 0.000 0.794 99 P CB 0.613 32.298 31.700 -0.026 0.000 0.955 100 K N -2.937 117.442 120.400 -0.035 0.000 7.454 100 K HA -0.310 4.121 4.320 -0.036 -0.133 0.649 100 K C -1.248 175.354 176.600 0.002 0.000 2.590 100 K CA 0.815 57.088 56.287 -0.024 0.000 1.946 100 K CB -0.689 31.799 32.500 -0.020 0.000 2.011 100 K HN 0.113 8.317 8.250 -0.059 0.010 0.289 101 S N 1.094 116.802 115.700 0.013 0.000 2.549 101 S HA 0.106 4.604 4.470 0.046 0.000 0.297 101 S C 0.583 175.206 174.600 0.038 0.000 1.115 101 S CA -1.883 56.342 58.200 0.042 0.000 1.059 101 S CB 1.870 65.114 63.200 0.072 0.000 1.046 101 S HN 0.003 8.315 8.310 0.003 0.000 0.506 102 E N 3.134 123.358 120.200 0.041 0.000 2.253 102 E HA -0.360 4.006 4.350 0.026 0.000 0.202 102 E C -0.251 176.372 176.600 0.037 0.000 1.014 102 E CA 2.409 58.829 56.400 0.034 0.000 0.823 102 E CB 0.402 30.122 29.700 0.033 0.000 0.736 102 E HN 0.325 8.856 8.360 0.046 -0.143 0.478 103 N N -5.203 113.526 118.700 0.048 0.000 4.104 103 N HA -0.022 4.748 4.740 0.050 0.000 0.214 103 N C -2.712 172.840 175.510 0.069 0.000 1.270 103 N CA -0.058 53.023 53.050 0.052 0.000 0.894 103 N CB 1.826 40.339 38.487 0.043 0.000 1.495 103 N HN -0.795 7.581 8.380 0.058 0.038 0.506 104 V N -1.361 118.595 119.914 0.069 0.000 3.242 104 V HA 0.708 5.102 4.120 0.110 -0.208 0.298 104 V C -1.458 174.674 176.094 0.063 0.000 1.352 104 V CA -2.200 60.154 62.300 0.089 0.000 1.052 104 V CB 3.142 35.021 31.823 0.092 0.000 1.101 104 V HN 0.087 8.316 8.190 0.064 0.000 0.446 105 V N 0.372 120.329 119.914 0.072 0.000 2.850 105 V HA 0.052 4.177 4.120 0.007 0.000 0.276 105 V C -2.141 173.981 176.094 0.047 0.000 1.467 105 V CA 0.358 62.673 62.300 0.026 0.000 0.926 105 V CB 3.371 35.184 31.823 -0.017 0.000 1.131 105 V HN 0.126 8.384 8.190 0.115 0.000 0.453 106 V N 8.329 128.276 119.914 0.055 0.000 2.630 106 V HA 0.540 4.827 4.120 0.055 -0.134 0.305 106 V C -0.439 175.662 176.094 0.012 0.000 1.046 106 V CA -2.205 60.133 62.300 0.064 0.000 0.934 106 V CB 2.318 34.227 31.823 0.142 0.000 1.003 106 V HN 0.229 8.446 8.190 0.045 0.000 0.451 107 T N 5.670 120.212 114.554 -0.020 0.000 2.827 107 T HA 0.431 4.890 4.350 -0.014 -0.118 0.328 107 T C -1.768 172.900 174.700 -0.053 0.000 1.598 107 T CA -0.149 61.931 62.100 -0.032 0.000 1.043 107 T CB 3.271 72.114 68.868 -0.043 0.000 1.447 107 T HN 0.114 8.329 8.240 -0.041 0.000 0.491 108 V N -0.415 119.477 119.914 -0.037 0.000 3.278 108 V HA 0.231 4.470 4.120 -0.055 -0.152 0.288 108 V C -2.366 173.710 176.094 -0.029 0.000 1.514 108 V CA -0.590 61.691 62.300 -0.032 0.000 1.051 108 V CB 4.643 36.470 31.823 0.007 0.000 1.163 108 V HN 0.248 8.421 8.190 -0.028 0.000 0.458 109 K N 2.608 122.991 120.400 -0.029 0.000 2.633 109 K HA 0.100 4.538 4.320 -0.070 -0.160 0.268 109 K C -3.016 173.556 176.600 -0.047 0.000 1.005 109 K CA 0.265 56.522 56.287 -0.050 0.000 0.976 109 K CB 2.657 35.130 32.500 -0.044 0.000 1.372 109 K HN 0.046 8.288 8.250 -0.014 0.000 0.420 110 L N 5.572 126.742 121.223 -0.088 0.000 2.305 110 L HA 0.417 4.758 4.340 0.001 0.000 0.284 110 L C -2.081 174.755 176.870 -0.057 0.000 1.013 110 L CA -1.451 53.355 54.840 -0.056 0.000 0.819 110 L CB 2.794 44.787 42.059 -0.110 0.000 1.227 110 L HN 0.091 8.117 8.230 -0.142 0.118 0.417 111 I N 3.970 124.533 120.570 -0.012 0.000 2.411 111 I HA 0.442 4.763 4.170 -0.024 -0.166 0.284 111 I C -0.223 175.904 176.117 0.017 0.000 1.012 111 I CA -1.560 59.735 61.300 -0.009 0.000 1.119 111 I CB 1.781 39.776 38.000 -0.009 0.000 1.261 111 I HN 0.179 8.393 8.210 0.007 0.000 0.448 112 G N 6.065 114.879 108.800 0.023 0.000 2.832 112 G HA2 -0.143 3.845 3.960 0.048 0.000 0.187 112 G HA3 -0.143 4.132 3.960 0.047 -0.287 0.187 112 G C -1.219 173.696 174.900 0.026 0.000 1.817 112 G CA 0.975 46.098 45.100 0.038 0.000 0.896 112 G HN -0.219 8.077 8.290 0.011 0.000 0.453 113 D N -1.792 118.622 120.400 0.023 0.000 2.530 113 D HA 0.118 4.767 4.640 0.014 0.000 0.253 113 D C -0.882 175.426 176.300 0.014 0.000 1.338 113 D CA 0.495 54.506 54.000 0.017 0.000 0.806 113 D CB 0.336 41.148 40.800 0.019 0.000 1.160 113 D HN -0.271 8.115 8.370 0.027 0.000 0.514 114 N N -2.473 116.235 118.700 0.014 0.000 2.239 114 N HA 0.115 4.861 4.740 0.009 0.000 0.208 114 N C -0.039 175.473 175.510 0.004 0.000 1.200 114 N CA 0.352 53.409 53.050 0.010 0.000 0.895 114 N CB 3.487 41.983 38.487 0.015 0.000 1.085 114 N HN -0.136 8.254 8.380 0.016 0.000 0.500 115 G N -0.231 108.569 108.800 0.000 0.000 2.441 115 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.225 115 G HA3 -0.084 3.869 3.960 -0.011 0.000 0.225 115 G C -2.455 172.432 174.900 -0.022 0.000 1.200 115 G CA 0.420 45.514 45.100 -0.010 0.000 0.947 115 G HN -0.753 7.540 8.290 0.004 0.000 0.484 116 V N 0.766 120.657 119.914 -0.038 0.000 2.294 116 V HA 0.582 4.792 4.120 -0.058 -0.125 0.272 116 V C 0.188 176.214 176.094 -0.113 0.000 1.027 116 V CA -2.433 59.827 62.300 -0.067 0.000 0.823 116 V CB 0.507 32.289 31.823 -0.067 0.000 1.030 116 V HN 0.165 8.334 8.190 -0.036 0.000 0.457 117 L N 8.824 129.965 121.223 -0.136 0.000 2.013 117 L HA -0.229 4.030 4.340 -0.136 0.000 0.212 117 L C 0.323 176.896 176.870 -0.496 0.000 1.073 117 L CA 3.021 57.717 54.840 -0.240 0.000 0.753 117 L CB -0.197 41.742 42.059 -0.200 0.000 0.890 117 L HN 0.323 8.498 8.230 -0.091 0.000 0.432 118 A N -6.735 115.750 122.820 -0.559 0.000 2.525 118 A HA 0.235 4.353 4.320 -0.445 -0.064 0.291 118 A C -2.338 175.090 177.584 -0.260 0.000 1.268 118 A CA -1.512 50.188 52.037 -0.562 0.000 0.712 118 A CB 2.206 20.577 19.000 -1.049 0.000 1.320 118 A HN -0.732 7.169 8.150 -0.415 0.000 0.456 119 c N -2.565 115.936 118.600 -0.165 0.000 3.068 119 c HA 0.092 4.747 4.570 -0.069 -0.127 0.344 119 c C -2.226 171.845 174.090 -0.032 0.000 1.223 119 c CA -0.301 55.981 56.329 -0.079 0.000 1.153 119 c CB 2.747 45.216 42.510 -0.069 0.000 1.396 119 c HN 0.232 8.365 8.230 -0.161 0.000 0.485 120 A N 3.431 126.244 122.820 -0.011 0.000 2.547 120 A HA 0.288 4.747 4.320 0.014 -0.130 0.300 120 A C -3.240 174.352 177.584 0.013 0.000 1.061 120 A CA 0.946 52.991 52.037 0.013 0.000 0.808 120 A CB 2.474 21.496 19.000 0.037 0.000 1.304 120 A HN 0.155 8.211 8.150 -0.018 0.083 0.393 121 I N 0.640 121.222 120.570 0.019 0.000 2.569 121 I HA 0.052 4.229 4.170 0.011 0.000 0.290 121 I C -2.097 174.041 176.117 0.034 0.000 1.088 121 I CA -0.304 61.006 61.300 0.016 0.000 1.047 121 I CB 4.840 42.840 38.000 0.001 0.000 1.237 121 I HN -0.385 7.839 8.210 0.024 0.000 0.421 122 A N 7.550 130.396 122.820 0.043 0.000 2.801 122 A HA 0.507 4.867 4.320 0.066 0.000 0.344 122 A C -0.434 177.174 177.584 0.039 0.000 1.322 122 A CA -1.823 50.251 52.037 0.061 0.000 0.913 122 A CB 0.478 19.538 19.000 0.099 0.000 1.140 122 A HN 0.062 8.126 8.150 0.035 0.106 0.487 123 T N 5.996 120.570 114.554 0.033 0.000 2.656 123 T HA -0.242 4.080 4.350 -0.046 0.000 0.263 123 T C -0.717 174.038 174.700 0.092 0.000 1.017 123 T CA 1.760 63.874 62.100 0.025 0.000 1.216 123 T CB -0.592 68.316 68.868 0.068 0.000 0.989 123 T HN 0.048 8.310 8.240 0.036 0.000 0.507 124 H N 2.714 121.789 119.070 0.008 0.000 4.269 124 H HA -0.420 4.139 4.556 0.004 0.000 0.250 124 H C -1.203 174.125 175.328 -0.001 0.000 0.566 124 H CA 1.673 57.721 56.048 0.001 0.000 0.696 124 H CB 0.507 30.263 29.762 -0.009 0.000 1.069 124 H HN 0.397 8.527 8.280 -0.250 0.000 0.302 125 G N -2.273 106.610 108.800 0.138 0.000 2.413 125 G HA2 0.070 4.148 3.960 0.028 0.000 0.285 125 G HA3 0.070 4.046 3.960 0.027 0.000 0.285 125 G C -2.518 172.392 174.900 0.016 0.000 1.337 125 G CA -0.097 45.030 45.100 0.045 0.000 1.324 125 G HN 0.056 8.453 8.290 0.179 0.000 0.611 126 K N 4.886 125.273 120.400 -0.022 0.000 2.292 126 K HA 0.400 4.711 4.320 -0.015 0.000 0.257 126 K C -0.988 175.559 176.600 -0.090 0.000 0.940 126 K CA -1.541 54.723 56.287 -0.039 0.000 0.811 126 K CB 3.124 35.599 32.500 -0.041 0.000 1.120 126 K HN -0.373 7.858 8.250 -0.030 0.000 0.428 127 I N 2.860 123.380 120.570 -0.083 0.000 2.662 127 I HA -0.144 4.051 4.170 -0.177 -0.131 0.291 127 I C 0.073 176.116 176.117 -0.123 0.000 1.046 127 I CA 1.152 62.379 61.300 -0.121 0.000 1.361 127 I CB 0.928 38.885 38.000 -0.071 0.000 1.429 127 I HN 0.602 8.784 8.210 -0.047 0.000 0.558 128 R N 3.122 123.518 120.500 -0.173 0.000 1.188 128 R HA -0.215 4.053 4.340 -0.121 0.000 0.008 128 R C -2.552 173.582 176.300 -0.277 0.000 0.960 128 R CA 1.328 57.330 56.100 -0.164 0.000 2.021 128 R CB 0.355 30.586 30.300 -0.116 0.000 0.143 128 R HN 0.636 8.778 8.270 -0.215 0.000 0.730 129 D N 0.000 120.222 120.400 -0.296 0.000 6.856 129 D HA 0.000 4.179 4.640 -0.769 0.000 0.175 129 D CA 0.000 53.773 54.000 -0.379 0.000 0.868 129 D CB 0.000 40.672 40.800 -0.212 0.000 0.688 129 D HN 0.000 8.239 8.370 -0.218 0.000 0.683