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 2kv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFCSFFGGE VFQNHFEPGV YVCAKCSYEL FSSHSKYAHS SPWPAFTETI DATA SEQUENCE HPDSVTKCPE KNRPEALKVS CGKCGNGLGH EFLNDGPKRG QSRFCIFSSS DATA SEQUENCE LKFVPKGKEA AASQGHLEHH HHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.524 4.480 0.074 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 S N 2.788 118.551 115.700 0.104 0.000 5.452 2 S HA 0.181 4.705 4.470 0.091 0.000 0.133 2 S C -0.589 174.133 174.600 0.204 0.000 1.088 2 S CA 0.063 58.329 58.200 0.110 0.000 1.304 2 S CB 1.110 64.350 63.200 0.067 0.000 2.087 2 S HN 0.242 8.634 8.310 0.137 0.000 0.718 3 F N 1.990 121.949 119.950 0.015 0.000 2.090 3 F HA -0.210 4.321 4.527 0.006 0.000 0.460 3 F C -1.739 174.076 175.800 0.025 0.000 1.223 3 F CA 0.116 58.124 58.000 0.013 0.000 1.482 3 F CB 0.493 39.498 39.000 0.009 0.000 2.367 3 F HN -0.296 8.078 8.300 0.122 0.000 0.726 4 C N 5.726 124.956 119.300 -0.117 0.000 2.498 4 C HA 0.343 4.900 4.460 0.162 0.000 0.316 4 C C -1.784 173.210 174.990 0.006 0.000 1.209 4 C CA -0.449 58.581 59.018 0.020 0.000 1.518 4 C CB 1.041 28.763 27.740 -0.030 0.000 2.147 4 C HN 0.168 7.972 8.230 -0.710 0.000 0.483 5 S N 5.613 121.394 115.700 0.134 0.000 2.560 5 S HA 0.279 4.643 4.470 -0.177 0.000 0.283 5 S C -1.550 173.150 174.600 0.166 0.000 1.141 5 S CA -0.228 58.000 58.200 0.047 0.000 0.902 5 S CB 0.656 63.975 63.200 0.199 0.000 1.104 5 S HN 0.103 8.550 8.310 0.229 0.000 0.454 6 F N 3.444 123.460 119.950 0.111 0.000 2.588 6 F HA 0.795 5.402 4.527 0.133 0.000 0.318 6 F C -2.199 173.740 175.800 0.231 0.000 1.155 6 F CA -0.858 57.222 58.000 0.133 0.000 0.967 6 F CB 1.296 40.347 39.000 0.086 0.000 1.236 6 F HN 0.219 8.190 8.300 -0.549 0.000 0.455 7 F N 1.664 121.708 119.950 0.156 0.000 2.713 7 F HA 0.706 5.291 4.527 0.097 0.000 0.311 7 F C -0.368 175.479 175.800 0.077 0.000 1.141 7 F CA -0.918 57.133 58.000 0.084 0.000 0.939 7 F CB 2.733 41.746 39.000 0.021 0.000 1.325 7 F HN 0.435 8.956 8.300 0.368 0.000 0.453 8 G N -0.004 108.467 108.800 -0.548 0.000 2.608 8 G HA2 0.360 4.197 3.960 -0.205 0.000 0.210 8 G HA3 0.360 4.070 3.960 -0.417 0.000 0.210 8 G C -0.321 174.265 174.900 -0.522 0.000 1.139 8 G CA 0.307 45.144 45.100 -0.439 0.000 0.812 8 G HN 1.055 8.671 8.290 -1.123 0.000 0.529 9 G N -1.781 106.362 108.800 -1.095 0.000 2.797 9 G HA2 -0.187 3.669 3.960 -0.173 0.000 0.195 9 G HA3 -0.187 3.644 3.960 -0.215 0.000 0.195 9 G C -1.494 173.195 174.900 -0.353 0.000 1.026 9 G CA -0.103 44.692 45.100 -0.508 0.000 0.759 9 G HN -0.212 6.677 8.290 -2.335 0.000 0.475 10 E N -1.575 118.387 120.200 -0.397 0.000 2.412 10 E HA 0.180 4.585 4.350 0.091 0.000 0.279 10 E C -0.448 176.083 176.600 -0.114 0.000 0.984 10 E CA -1.064 55.301 56.400 -0.059 0.000 0.788 10 E CB 2.039 31.826 29.700 0.144 0.000 1.277 10 E HN -0.674 7.374 8.360 -0.521 0.000 0.455 11 V N 3.949 123.878 119.914 0.025 0.000 3.461 11 V HA 0.042 4.082 4.120 -0.133 0.000 0.267 11 V C 0.319 176.219 176.094 -0.324 0.000 1.186 11 V CA 0.734 62.988 62.300 -0.078 0.000 1.154 11 V CB 0.197 32.065 31.823 0.075 0.000 0.802 11 V HN 0.217 8.494 8.190 0.146 0.000 0.474 12 F N -2.029 117.766 119.950 -0.260 0.000 2.269 12 F HA -0.094 4.119 4.527 -0.523 0.000 0.301 12 F C 0.979 176.552 175.800 -0.379 0.000 1.082 12 F CA 1.042 58.840 58.000 -0.337 0.000 1.360 12 F CB -0.924 38.008 39.000 -0.113 0.000 1.041 12 F HN -0.374 7.952 8.300 0.161 0.071 0.512 13 Q N 0.001 119.082 119.800 -1.197 0.000 2.364 13 Q HA -0.321 3.472 4.340 -0.911 0.000 0.209 13 Q C 2.047 177.898 176.000 -0.248 0.000 0.977 13 Q CA 2.535 57.821 55.803 -0.862 0.000 0.885 13 Q CB -0.458 27.799 28.738 -0.803 0.000 0.941 13 Q HN 0.332 7.761 8.270 -1.355 0.028 0.464 14 N N -1.596 116.901 118.700 -0.339 0.000 2.280 14 N HA 0.056 4.685 4.740 -0.185 0.000 0.192 14 N C 0.224 175.557 175.510 -0.296 0.000 1.109 14 N CA 0.544 53.422 53.050 -0.287 0.000 0.855 14 N CB 0.517 38.842 38.487 -0.270 0.000 0.974 14 N HN -0.778 7.225 8.380 -0.556 0.043 0.482 15 H N 1.364 120.404 119.070 -0.050 0.000 2.768 15 H HA 0.121 4.609 4.556 -0.114 0.000 0.219 15 H C -0.745 174.622 175.328 0.065 0.000 1.898 15 H CA -1.101 54.928 56.048 -0.033 0.000 1.313 15 H CB -2.974 26.805 29.762 0.028 0.000 1.701 15 H HN -0.097 7.899 8.280 -0.212 0.158 0.534 16 F N -3.529 116.486 119.950 0.108 0.000 2.856 16 F HA 0.396 4.971 4.527 0.080 0.000 0.338 16 F C -0.639 175.217 175.800 0.093 0.000 1.100 16 F CA -1.316 56.734 58.000 0.082 0.000 1.150 16 F CB 1.322 40.357 39.000 0.058 0.000 1.101 16 F HN -0.630 7.300 8.300 -0.484 0.080 0.548 17 E N 2.964 123.058 120.200 -0.177 0.000 2.383 17 E HA 0.131 4.466 4.350 -0.026 0.000 0.264 17 E C -1.641 175.038 176.600 0.131 0.000 1.050 17 E CA -1.319 55.043 56.400 -0.063 0.000 0.896 17 E CB -0.080 29.532 29.700 -0.147 0.000 0.982 17 E HN -0.271 7.918 8.360 -0.285 0.000 0.424 18 P HA 0.006 4.525 4.420 0.164 0.000 0.274 18 P C -1.094 176.253 177.300 0.078 0.000 1.237 18 P CA -0.358 62.817 63.100 0.125 0.000 0.793 18 P CB 1.106 32.859 31.700 0.088 0.000 0.977 19 G N -2.055 106.766 108.800 0.034 0.000 2.341 19 G HA2 0.389 4.251 3.960 -0.263 0.000 0.299 19 G HA3 0.389 4.074 3.960 -0.459 0.000 0.299 19 G C -2.027 172.748 174.900 -0.208 0.000 1.274 19 G CA 0.524 45.500 45.100 -0.208 0.000 0.853 19 G HN -0.171 8.164 8.290 0.076 0.000 0.493 20 V N -2.334 117.330 119.914 -0.416 0.000 3.102 20 V HA 0.452 4.450 4.120 -0.203 0.000 0.312 20 V C -1.858 173.957 176.094 -0.465 0.000 1.135 20 V CA -2.091 60.020 62.300 -0.316 0.000 1.022 20 V CB 4.157 35.874 31.823 -0.177 0.000 1.056 20 V HN 0.632 8.318 8.190 -0.655 0.112 0.436 21 Y N 0.013 120.317 120.300 0.006 0.000 2.429 21 Y HA 0.870 5.633 4.550 0.064 -0.175 0.342 21 Y C -0.398 175.497 175.900 -0.008 0.000 1.004 21 Y CA -1.446 56.660 58.100 0.010 0.000 1.075 21 Y CB 2.392 40.802 38.460 -0.082 0.000 1.214 21 Y HN 0.115 8.435 8.280 0.066 0.000 0.455 22 V N -3.899 116.114 119.914 0.165 0.000 3.007 22 V HA 0.674 4.993 4.120 0.065 -0.160 0.311 22 V C -1.705 174.458 176.094 0.114 0.000 1.120 22 V CA -3.227 59.129 62.300 0.094 0.000 0.980 22 V CB 4.218 36.071 31.823 0.050 0.000 1.033 22 V HN 0.711 9.033 8.190 0.220 0.000 0.429 23 C N 2.739 122.103 119.300 0.106 0.000 2.657 23 C HA -0.026 4.497 4.460 0.106 0.000 0.420 23 C C 1.349 176.397 174.990 0.097 0.000 1.323 23 C CA 0.880 59.961 59.018 0.105 0.000 1.894 23 C CB 0.119 27.925 27.740 0.111 0.000 2.681 23 C HN -0.036 8.257 8.230 0.106 0.000 0.613 24 A N 7.337 130.213 122.820 0.095 0.000 2.121 24 A HA -0.213 4.159 4.320 0.087 0.000 0.218 24 A C 0.466 178.091 177.584 0.068 0.000 1.154 24 A CA 2.683 54.771 52.037 0.085 0.000 0.679 24 A CB -0.130 18.925 19.000 0.090 0.000 0.795 24 A HN 0.555 8.764 8.150 0.098 0.000 0.458 25 K N -5.093 115.346 120.400 0.066 0.000 2.380 25 K HA 0.222 4.569 4.320 0.045 0.000 0.200 25 K C 0.595 177.227 176.600 0.054 0.000 1.201 25 K CA 0.880 57.199 56.287 0.053 0.000 0.916 25 K CB 1.915 34.443 32.500 0.047 0.000 1.187 25 K HN -0.398 7.848 8.250 0.074 0.048 0.498 26 C N -2.146 117.196 119.300 0.071 0.000 2.674 26 C HA 0.216 4.708 4.460 0.054 0.000 0.276 26 C C 0.221 175.272 174.990 0.102 0.000 1.300 26 C CA -0.947 58.118 59.018 0.080 0.000 1.732 26 C CB 0.918 28.717 27.740 0.098 0.000 2.076 26 C HN -0.373 7.904 8.230 0.078 0.000 0.548 27 S N -3.153 112.611 115.700 0.106 0.000 3.017 27 S HA -0.512 4.148 4.470 0.092 -0.135 0.283 27 S C -1.330 173.365 174.600 0.159 0.000 1.304 27 S CA 1.403 59.666 58.200 0.105 0.000 1.224 27 S CB -1.078 62.165 63.200 0.072 0.000 1.480 27 S HN -0.438 7.829 8.310 0.099 0.102 0.698 28 Y N 2.860 123.174 120.300 0.024 0.000 2.425 28 Y HA -0.075 4.483 4.550 0.013 0.000 0.331 28 Y C -0.739 175.179 175.900 0.031 0.000 1.157 28 Y CA -0.098 58.014 58.100 0.020 0.000 1.372 28 Y CB 0.562 39.032 38.460 0.017 0.000 1.253 28 Y HN -0.556 7.769 8.280 0.262 0.112 0.536 29 E N 7.038 127.092 120.200 -0.244 0.000 2.180 29 E HA 0.167 4.600 4.350 -0.095 -0.140 0.283 29 E C -0.790 175.580 176.600 -0.382 0.000 1.061 29 E CA -0.111 56.152 56.400 -0.229 0.000 0.861 29 E CB -0.138 29.481 29.700 -0.134 0.000 1.056 29 E HN 0.124 8.416 8.360 -0.114 0.000 0.407 30 L N 2.626 123.745 121.223 -0.173 0.000 2.580 30 L HA 0.370 4.602 4.340 -0.179 0.000 0.266 30 L C -1.876 175.047 176.870 0.087 0.000 0.955 30 L CA 0.429 55.191 54.840 -0.131 0.000 0.886 30 L CB 1.765 43.703 42.059 -0.202 0.000 1.263 30 L HN 0.093 8.295 8.230 -0.047 0.000 0.406 31 F N 3.333 123.217 119.950 -0.110 0.000 2.690 31 F HA 0.182 4.596 4.527 -0.189 0.000 0.311 31 F C -1.490 174.237 175.800 -0.122 0.000 1.111 31 F CA -0.559 57.371 58.000 -0.118 0.000 1.003 31 F CB 3.401 42.407 39.000 0.010 0.000 1.283 31 F HN -0.325 7.980 8.300 0.007 0.000 0.442 32 S N 3.610 118.852 115.700 -0.763 0.000 2.565 32 S HA 0.278 4.548 4.470 -0.333 0.000 0.276 32 S C 1.278 175.676 174.600 -0.336 0.000 1.326 32 S CA -0.993 56.902 58.200 -0.509 0.000 1.045 32 S CB 1.154 64.059 63.200 -0.491 0.000 0.918 32 S HN 0.396 7.932 8.310 -1.290 0.000 0.505 33 S N 7.096 122.686 115.700 -0.185 0.000 2.500 33 S HA -0.207 4.373 4.470 0.182 0.000 0.239 33 S C 0.717 175.438 174.600 0.201 0.000 0.989 33 S CA 1.740 59.964 58.200 0.040 0.000 0.951 33 S CB -0.100 63.117 63.200 0.029 0.000 0.759 33 S HN 0.560 8.693 8.310 -0.294 0.000 0.523 34 H N -1.120 117.966 119.070 0.025 0.000 2.592 34 H HA 0.174 4.856 4.556 0.210 0.000 0.265 34 H C 0.721 176.084 175.328 0.059 0.000 0.955 34 H CA -0.161 55.947 56.048 0.099 0.000 1.175 34 H CB 1.089 30.890 29.762 0.065 0.000 1.433 34 H HN -0.698 7.401 8.280 -0.213 0.053 0.537 35 S N -2.089 113.598 115.700 -0.022 0.000 2.527 35 S HA -0.056 4.404 4.470 -0.017 0.000 0.222 35 S C -0.738 173.857 174.600 -0.007 0.000 0.985 35 S CA 1.730 59.859 58.200 -0.118 0.000 0.921 35 S CB 0.696 63.564 63.200 -0.553 0.000 0.772 35 S HN -0.514 7.695 8.310 -0.168 0.000 0.529 36 K N -0.242 120.167 120.400 0.015 0.000 2.435 36 K HA 0.224 4.322 4.320 -0.370 0.000 0.251 36 K C -1.642 174.719 176.600 -0.398 0.000 0.954 36 K CA -0.715 55.476 56.287 -0.160 0.000 0.820 36 K CB 2.867 35.477 32.500 0.183 0.000 1.292 36 K HN -0.540 7.726 8.250 0.118 0.055 0.436 37 Y N -0.204 120.241 120.300 0.242 0.000 2.675 37 Y HA 0.102 4.763 4.550 0.185 0.000 0.328 37 Y C -0.308 175.707 175.900 0.192 0.000 1.092 37 Y CA -1.738 56.475 58.100 0.188 0.000 1.190 37 Y CB 1.121 39.663 38.460 0.137 0.000 1.350 37 Y HN -0.030 8.054 8.280 -0.326 0.000 0.525 38 A N 0.370 123.393 122.820 0.339 0.000 2.276 38 A HA 0.270 4.752 4.320 0.270 0.000 0.316 38 A C -1.393 176.368 177.584 0.295 0.000 1.229 38 A CA -0.365 51.836 52.037 0.273 0.000 0.851 38 A CB 0.291 19.426 19.000 0.225 0.000 1.165 38 A HN 0.215 8.592 8.150 0.379 0.000 0.513 39 H N 3.142 122.292 119.070 0.133 0.000 3.037 39 H HA 0.063 4.630 4.556 0.018 0.000 0.336 39 H C -1.864 173.535 175.328 0.118 0.000 1.323 39 H CA 0.056 56.154 56.048 0.084 0.000 1.159 39 H CB 2.648 32.473 29.762 0.105 0.000 1.882 39 H HN 0.235 8.698 8.280 0.305 0.000 0.535 40 S N 2.995 118.545 115.700 -0.249 0.000 2.667 40 S HA 0.239 4.816 4.470 0.179 0.000 0.304 40 S C -1.122 173.466 174.600 -0.020 0.000 1.135 40 S CA -0.557 57.628 58.200 -0.025 0.000 1.125 40 S CB -0.139 63.064 63.200 0.005 0.000 0.996 40 S HN 0.212 8.095 8.310 -0.711 0.000 0.474 41 S N 5.209 121.012 115.700 0.171 0.000 2.611 41 S HA 0.450 4.992 4.470 0.121 0.000 0.268 41 S C -2.730 171.746 174.600 -0.207 0.000 1.156 41 S CA -1.616 56.620 58.200 0.061 0.000 0.817 41 S CB 0.781 64.072 63.200 0.151 0.000 1.122 41 S HN -0.178 8.263 8.310 0.218 0.000 0.466 42 P HA -0.101 3.892 4.420 -0.712 0.000 0.272 42 P C -1.707 175.355 177.300 -0.397 0.000 1.248 42 P CA -0.095 62.530 63.100 -0.792 0.000 0.799 42 P CB 0.250 31.130 31.700 -1.367 0.000 0.997 43 W N -6.188 115.056 121.300 -0.093 0.000 6.199 43 W HA -0.246 4.357 4.660 -0.094 0.000 0.416 43 W C -1.945 174.549 176.519 -0.041 0.000 1.636 43 W CA -0.943 56.358 57.345 -0.074 0.000 1.040 43 W CB -2.368 27.047 29.460 -0.075 0.000 2.854 43 W HN -0.073 7.790 8.180 -0.527 0.000 1.467 44 P HA -0.022 4.476 4.420 0.129 0.000 0.271 44 P C -1.387 175.938 177.300 0.043 0.000 1.216 44 P CA 0.066 63.228 63.100 0.103 0.000 0.771 44 P CB 0.327 32.072 31.700 0.075 0.000 0.864 45 A N 0.857 123.696 122.820 0.032 0.000 2.568 45 A HA 0.204 4.357 4.320 -0.277 0.000 0.291 45 A C -2.097 175.512 177.584 0.041 0.000 1.159 45 A CA -0.584 51.394 52.037 -0.097 0.000 0.679 45 A CB 3.088 22.041 19.000 -0.078 0.000 1.285 45 A HN -0.271 7.931 8.150 0.086 0.000 0.428 46 F N -6.621 113.378 119.950 0.082 0.000 2.565 46 F HA 0.777 5.311 4.527 0.012 0.000 0.313 46 F C 0.297 176.210 175.800 0.188 0.000 1.091 46 F CA -2.036 56.023 58.000 0.099 0.000 0.915 46 F CB 2.035 41.141 39.000 0.177 0.000 1.208 46 F HN 0.313 8.286 8.300 -0.546 0.000 0.453 47 T N -0.461 114.265 114.554 0.286 0.000 2.812 47 T HA -0.182 4.319 4.350 0.250 0.000 0.264 47 T C 0.832 175.787 174.700 0.424 0.000 1.042 47 T CA 2.047 64.316 62.100 0.282 0.000 1.140 47 T CB 0.360 69.376 68.868 0.246 0.000 0.870 47 T HN 0.122 8.443 8.240 0.134 0.000 0.445 48 E N 0.326 120.750 120.200 0.374 0.000 2.412 48 E HA 0.346 5.028 4.350 0.553 0.000 0.255 48 E C -0.948 175.650 176.600 -0.004 0.000 0.933 48 E CA -1.716 54.874 56.400 0.317 0.000 0.823 48 E CB 2.819 32.622 29.700 0.170 0.000 1.352 48 E HN -0.587 7.926 8.360 0.256 0.000 0.406 49 T N -4.163 110.234 114.554 -0.262 0.000 2.838 49 T HA 0.299 4.278 4.350 -0.618 0.000 0.292 49 T C 0.220 174.719 174.700 -0.334 0.000 1.113 49 T CA -1.888 59.905 62.100 -0.512 0.000 1.008 49 T CB 1.477 69.860 68.868 -0.808 0.000 1.259 49 T HN -0.261 7.956 8.240 -0.039 0.000 0.520 50 I N -2.544 117.799 120.570 -0.379 0.000 2.830 50 I HA -0.179 3.832 4.170 -0.264 0.000 0.263 50 I C -0.286 175.802 176.117 -0.048 0.000 1.230 50 I CA 0.318 61.468 61.300 -0.250 0.000 1.480 50 I CB -0.498 37.336 38.000 -0.278 0.000 1.095 50 I HN -0.006 7.920 8.210 -0.474 0.000 0.455 51 H N 0.407 119.393 119.070 -0.139 0.000 2.506 51 H HA -0.111 4.421 4.556 -0.041 0.000 0.323 51 H C -1.556 173.748 175.328 -0.040 0.000 1.076 51 H CA -0.690 55.324 56.048 -0.057 0.000 1.108 51 H CB -1.386 28.366 29.762 -0.015 0.000 1.569 51 H HN -0.101 8.069 8.280 -0.073 0.067 0.399 52 P HA 0.258 4.722 4.420 0.073 0.000 0.293 52 P C -0.956 176.365 177.300 0.036 0.000 1.304 52 P CA -0.679 62.449 63.100 0.046 0.000 0.767 52 P CB 1.366 33.073 31.700 0.011 0.000 1.247 53 D N -3.077 117.348 120.400 0.042 0.000 2.289 53 D HA -0.112 4.546 4.640 0.030 0.000 0.207 53 D C 0.640 176.949 176.300 0.015 0.000 0.966 53 D CA 1.245 55.264 54.000 0.031 0.000 0.868 53 D CB -0.179 40.645 40.800 0.040 0.000 0.943 53 D HN 0.106 8.504 8.370 0.047 0.000 0.514 54 S N -1.814 113.898 115.700 0.020 0.000 2.524 54 S HA 0.022 4.506 4.470 0.024 0.000 0.216 54 S C -1.630 172.980 174.600 0.017 0.000 0.987 54 S CA 0.895 59.111 58.200 0.026 0.000 0.909 54 S CB 0.593 63.824 63.200 0.052 0.000 0.781 54 S HN -0.123 8.163 8.310 0.029 0.041 0.521 55 V N -5.081 114.832 119.914 -0.001 0.000 2.815 55 V HA 0.411 4.533 4.120 0.004 0.000 0.314 55 V C -1.586 174.487 176.094 -0.036 0.000 1.064 55 V CA -2.179 60.115 62.300 -0.010 0.000 0.952 55 V CB 3.022 34.841 31.823 -0.008 0.000 1.020 55 V HN -1.019 7.092 8.190 -0.011 0.072 0.439 56 T N 2.377 116.915 114.554 -0.025 0.000 2.816 56 T HA 0.366 4.676 4.350 -0.067 0.000 0.299 56 T C -2.201 172.485 174.700 -0.022 0.000 1.230 56 T CA -1.650 60.428 62.100 -0.037 0.000 1.007 56 T CB 2.158 71.009 68.868 -0.028 0.000 1.289 56 T HN 0.664 8.899 8.240 -0.009 0.000 0.508 57 K N 2.145 122.530 120.400 -0.026 0.000 2.433 57 K HA 0.615 4.981 4.320 -0.027 -0.062 0.252 57 K C -1.399 175.178 176.600 -0.038 0.000 1.015 57 K CA -1.790 54.483 56.287 -0.023 0.000 0.860 57 K CB 2.831 35.334 32.500 0.005 0.000 1.359 57 K HN 0.217 8.446 8.250 -0.035 0.000 0.452 58 C N -3.842 115.423 119.300 -0.059 0.000 2.880 58 C HA 0.549 4.981 4.460 -0.047 0.000 0.320 58 C C -2.872 172.066 174.990 -0.087 0.000 1.176 58 C CA -3.919 55.061 59.018 -0.063 0.000 1.390 58 C CB 2.925 30.632 27.740 -0.056 0.000 1.846 58 C HN 0.976 9.159 8.230 -0.079 0.000 0.478 59 P HA -0.018 4.336 4.420 -0.110 0.000 0.274 59 P C -1.044 176.200 177.300 -0.092 0.000 1.231 59 P CA -0.694 62.353 63.100 -0.089 0.000 0.790 59 P CB 0.748 32.406 31.700 -0.069 0.000 0.951 60 E N 1.680 121.815 120.200 -0.108 0.000 2.374 60 E HA -0.027 4.275 4.350 -0.080 0.000 0.260 60 E C 1.295 177.851 176.600 -0.074 0.000 1.101 60 E CA -0.709 55.636 56.400 -0.092 0.000 0.907 60 E CB 0.865 30.503 29.700 -0.103 0.000 1.014 60 E HN -0.280 8.001 8.360 -0.131 0.000 0.427 61 K N 1.237 121.603 120.400 -0.057 0.000 2.286 61 K HA 0.013 4.306 4.320 -0.045 0.000 0.203 61 K C 0.059 176.634 176.600 -0.041 0.000 1.078 61 K CA 2.005 58.265 56.287 -0.045 0.000 0.957 61 K CB -0.142 32.337 32.500 -0.036 0.000 1.018 61 K HN 0.356 8.574 8.250 -0.053 0.000 0.484 62 N N -0.896 117.780 118.700 -0.040 0.000 2.412 62 N HA -0.100 4.623 4.740 -0.029 0.000 0.184 62 N C -0.213 175.271 175.510 -0.044 0.000 1.101 62 N CA 0.983 54.013 53.050 -0.034 0.000 0.881 62 N CB 0.008 38.480 38.487 -0.024 0.000 0.969 62 N HN 0.187 8.544 8.380 -0.040 0.000 0.459 63 R N -2.632 117.827 120.500 -0.068 0.000 2.701 63 R HA 0.392 4.679 4.340 -0.089 0.000 0.281 63 R C -2.201 174.007 176.300 -0.153 0.000 1.367 63 R CA -2.230 53.804 56.100 -0.109 0.000 1.510 63 R CB 0.039 30.265 30.300 -0.124 0.000 1.306 63 R HN -0.414 7.824 8.270 -0.069 -0.010 0.682 64 P HA 0.213 4.569 4.420 -0.107 0.000 0.259 64 P C -0.853 176.382 177.300 -0.109 0.000 1.480 64 P CA 0.187 63.229 63.100 -0.098 0.000 0.842 64 P CB -0.635 31.029 31.700 -0.059 0.000 1.513 65 E N -3.152 116.940 120.200 -0.179 0.000 2.630 65 E HA 0.206 4.498 4.350 -0.096 0.000 0.218 65 E C -1.644 174.690 176.600 -0.443 0.000 0.977 65 E CA -0.587 55.701 56.400 -0.186 0.000 1.038 65 E CB 1.633 31.305 29.700 -0.047 0.000 1.051 65 E HN -0.001 8.070 8.360 -0.239 0.145 0.487 66 A N -2.348 120.174 122.820 -0.495 0.000 2.612 66 A HA 0.468 4.678 4.320 -0.472 -0.172 0.293 66 A C -2.908 174.505 177.584 -0.286 0.000 1.075 66 A CA -0.678 51.019 52.037 -0.567 0.000 0.680 66 A CB 3.357 21.725 19.000 -1.054 0.000 1.279 66 A HN -0.447 7.435 8.150 -0.342 0.063 0.411 67 L N -4.184 116.910 121.223 -0.214 0.000 2.393 67 L HA 0.554 4.783 4.340 -0.186 0.000 0.260 67 L C -2.155 174.542 176.870 -0.288 0.000 1.002 67 L CA -1.195 53.531 54.840 -0.190 0.000 0.818 67 L CB 4.285 46.259 42.059 -0.142 0.000 1.369 67 L HN 0.971 8.972 8.230 -0.204 0.107 0.412 68 K N -1.297 118.869 120.400 -0.391 0.000 2.130 68 K HA 0.473 4.259 4.320 -1.068 -0.107 0.268 68 K C -1.510 174.944 176.600 -0.244 0.000 0.983 68 K CA -1.419 54.502 56.287 -0.610 0.000 0.893 68 K CB 1.790 33.932 32.500 -0.598 0.000 1.066 68 K HN 0.475 8.565 8.250 -0.267 0.000 0.450 69 V N 3.278 123.111 119.914 -0.136 0.000 2.555 69 V HA 0.294 4.410 4.120 -0.007 0.000 0.302 69 V C -1.399 174.706 176.094 0.018 0.000 1.038 69 V CA -1.169 61.136 62.300 0.008 0.000 0.887 69 V CB 2.310 34.223 31.823 0.150 0.000 0.991 69 V HN 0.740 8.698 8.190 -0.175 0.127 0.434 70 S N 2.373 118.081 115.700 0.013 0.000 2.600 70 S HA 0.495 4.984 4.470 0.033 0.000 0.300 70 S C -0.976 173.641 174.600 0.028 0.000 1.087 70 S CA -2.274 55.937 58.200 0.019 0.000 0.965 70 S CB 2.985 66.184 63.200 -0.002 0.000 1.089 70 S HN 0.811 9.016 8.310 0.003 0.106 0.496 71 C N 4.633 123.955 119.300 0.037 0.000 2.485 71 C HA 0.088 4.568 4.460 0.033 0.000 0.408 71 C C 1.694 176.698 174.990 0.023 0.000 1.034 71 C CA -0.703 58.336 59.018 0.036 0.000 1.267 71 C CB -2.240 25.529 27.740 0.050 0.000 1.703 71 C HN 0.780 9.033 8.230 0.037 0.000 0.530 72 G N 6.178 114.987 108.800 0.014 0.000 2.625 72 G HA2 -0.238 3.725 3.960 0.005 0.000 0.214 72 G HA3 -0.238 3.723 3.960 0.002 0.000 0.214 72 G C 0.347 175.254 174.900 0.011 0.000 1.132 72 G CA 1.496 46.600 45.100 0.007 0.000 0.782 72 G HN 0.450 8.697 8.290 0.011 0.049 0.538 73 K N 0.066 120.477 120.400 0.019 0.000 2.007 73 K HA -0.049 4.280 4.320 0.015 0.000 0.206 73 K C 1.563 178.173 176.600 0.018 0.000 1.047 73 K CA 1.544 57.843 56.287 0.020 0.000 0.937 73 K CB 0.404 32.924 32.500 0.032 0.000 0.718 73 K HN -0.056 8.147 8.250 0.024 0.061 0.438 74 C N -5.893 113.421 119.300 0.023 0.000 2.634 74 C HA 0.416 4.886 4.460 0.017 0.000 0.268 74 C C 0.575 175.575 174.990 0.016 0.000 1.322 74 C CA -1.861 57.170 59.018 0.021 0.000 1.737 74 C CB 1.640 29.399 27.740 0.031 0.000 1.976 74 C HN -0.231 8.017 8.230 0.030 0.000 0.547 75 G N 2.734 111.542 108.800 0.015 0.000 2.467 75 G HA2 -0.399 3.574 3.960 0.005 0.000 0.242 75 G HA3 -0.399 3.563 3.960 0.005 0.000 0.242 75 G C -0.969 173.936 174.900 0.007 0.000 1.127 75 G CA 0.176 45.280 45.100 0.008 0.000 0.924 75 G HN -0.088 8.213 8.290 0.018 0.000 0.499 76 N N 0.881 119.589 118.700 0.014 0.000 2.460 76 N HA 0.217 4.961 4.740 0.007 0.000 0.296 76 N C -1.353 174.159 175.510 0.004 0.000 1.319 76 N CA -1.096 51.962 53.050 0.014 0.000 0.945 76 N CB 1.686 40.192 38.487 0.032 0.000 1.096 76 N HN 0.074 8.346 8.380 0.019 0.119 0.538 77 G N -1.465 107.339 108.800 0.006 0.000 3.175 77 G HA2 -0.022 4.085 3.960 0.009 0.000 0.235 77 G HA3 -0.022 3.927 3.960 -0.019 0.000 0.235 77 G C -1.206 173.693 174.900 -0.002 0.000 3.842 77 G CA 0.149 45.248 45.100 -0.002 0.000 0.513 77 G HN 0.131 8.430 8.290 0.016 0.000 0.341 78 L N -2.211 119.040 121.223 0.048 0.000 2.948 78 L HA 0.425 4.765 4.340 -0.001 0.000 0.259 78 L C 0.509 177.560 176.870 0.302 0.000 1.136 78 L CA -0.707 54.175 54.840 0.069 0.000 0.959 78 L CB 0.953 43.000 42.059 -0.020 0.000 1.370 78 L HN 0.046 8.320 8.230 0.073 0.000 0.552 79 G N -0.971 107.997 108.800 0.280 0.000 2.528 79 G HA2 0.312 4.604 3.960 0.417 0.000 0.289 79 G HA3 0.312 4.450 3.960 0.296 0.000 0.289 79 G C -2.091 173.017 174.900 0.346 0.000 1.192 79 G CA -0.486 44.826 45.100 0.353 0.000 0.921 79 G HN -0.657 7.741 8.290 0.180 0.000 0.512 80 H N -2.507 116.648 119.070 0.142 0.000 2.985 80 H HA 0.675 5.386 4.556 0.062 -0.118 0.360 80 H C -1.782 173.578 175.328 0.053 0.000 1.221 80 H CA -0.446 55.650 56.048 0.080 0.000 1.121 80 H CB 5.133 34.921 29.762 0.042 0.000 1.854 80 H HN 0.918 9.417 8.280 0.364 0.000 0.551 81 E N -0.515 119.685 120.200 0.000 0.000 2.263 81 E HA 0.396 4.559 4.350 -0.312 0.000 0.268 81 E C -2.125 174.408 176.600 -0.112 0.000 0.884 81 E CA -2.079 54.148 56.400 -0.289 0.000 0.766 81 E CB 3.305 32.528 29.700 -0.796 0.000 1.196 81 E HN 0.418 8.773 8.360 -0.009 0.000 0.416 82 F N 7.900 127.743 119.950 -0.179 0.000 2.659 82 F HA 0.071 4.557 4.527 -0.068 0.000 0.360 82 F C -2.091 173.634 175.800 -0.125 0.000 1.218 82 F CA -0.826 57.107 58.000 -0.113 0.000 1.317 82 F CB -0.561 38.382 39.000 -0.096 0.000 1.697 82 F HN 0.372 8.679 8.300 0.012 0.000 0.637 83 L N 1.891 123.090 121.223 -0.039 0.000 2.418 83 L HA 0.166 4.586 4.340 -0.035 -0.101 0.265 83 L C -0.162 176.706 176.870 -0.002 0.000 1.143 83 L CA 0.105 54.919 54.840 -0.045 0.000 0.809 83 L CB 1.640 43.639 42.059 -0.100 0.000 1.124 83 L HN -0.603 7.490 8.230 -0.127 0.061 0.456 84 N N -0.472 118.234 118.700 0.010 0.000 2.900 84 N HA -0.484 4.266 4.740 0.017 0.000 0.240 84 N C -0.109 175.427 175.510 0.044 0.000 0.953 84 N CA 2.545 55.606 53.050 0.019 0.000 0.950 84 N CB -0.895 37.594 38.487 0.004 0.000 1.102 84 N HN 0.746 9.125 8.380 -0.001 0.000 0.593 85 D N 0.012 120.467 120.400 0.091 0.000 2.213 85 D HA -0.021 4.674 4.640 0.091 0.000 0.205 85 D C 1.018 177.352 176.300 0.057 0.000 0.961 85 D CA 1.603 55.674 54.000 0.117 0.000 0.853 85 D CB 0.231 41.205 40.800 0.290 0.000 0.967 85 D HN -0.073 8.245 8.370 0.115 0.120 0.496 86 G N -1.306 107.518 108.800 0.040 0.000 3.324 86 G HA2 0.472 4.428 3.960 -0.007 0.000 0.251 86 G HA3 0.472 4.315 3.960 -0.003 0.116 0.251 86 G C -1.425 173.481 174.900 0.010 0.000 1.072 86 G CA -0.206 44.898 45.100 0.007 0.000 0.787 86 G HN -0.305 8.019 8.290 0.057 0.000 0.537 87 P HA -0.154 4.280 4.420 0.024 0.000 0.221 87 P C 0.716 178.028 177.300 0.019 0.000 1.145 87 P CA 1.331 64.443 63.100 0.020 0.000 0.795 87 P CB -0.417 31.295 31.700 0.020 0.000 0.775 88 K N -2.410 117.998 120.400 0.013 0.000 2.186 88 K HA -0.092 4.236 4.320 0.014 0.000 0.202 88 K C 0.641 177.248 176.600 0.010 0.000 1.052 88 K CA 0.996 57.289 56.287 0.011 0.000 0.965 88 K CB 0.255 32.758 32.500 0.006 0.000 0.746 88 K HN 0.075 8.297 8.250 0.010 0.034 0.457 89 R N -1.220 119.284 120.500 0.007 0.000 2.524 89 R HA 0.151 4.494 4.340 0.005 0.000 0.236 89 R C 0.853 177.163 176.300 0.017 0.000 1.240 89 R CA -0.456 55.647 56.100 0.005 0.000 1.111 89 R CB 0.354 30.648 30.300 -0.009 0.000 1.436 89 R HN -0.631 7.640 8.270 0.003 0.000 0.573 90 G N -2.270 106.540 108.800 0.017 0.000 2.956 90 G HA2 -0.001 3.993 3.960 0.057 0.000 0.207 90 G HA3 -0.001 3.981 3.960 0.037 0.000 0.207 90 G C -0.466 174.437 174.900 0.004 0.000 1.162 90 G CA -0.267 44.852 45.100 0.032 0.000 0.796 90 G HN 0.225 8.519 8.290 0.008 0.000 0.527 91 Q N -0.152 119.635 119.800 -0.022 0.000 2.474 91 Q HA -0.150 4.134 4.340 -0.093 0.000 0.256 91 Q C -0.945 175.039 176.000 -0.027 0.000 1.048 91 Q CA 0.677 56.446 55.803 -0.056 0.000 0.922 91 Q CB 0.612 29.311 28.738 -0.067 0.000 1.288 91 Q HN -0.334 7.813 8.270 -0.014 0.115 0.484 92 S N -2.049 113.629 115.700 -0.037 0.000 3.368 92 S HA -0.326 4.333 4.470 0.014 -0.181 0.470 92 S C -0.746 173.836 174.600 -0.031 0.000 0.774 92 S CA 1.245 59.436 58.200 -0.014 0.000 1.368 92 S CB -1.329 61.872 63.200 0.002 0.000 0.978 92 S HN 0.345 8.604 8.310 -0.084 0.000 0.717 93 R N -1.710 118.761 120.500 -0.048 0.000 2.725 93 R HA 0.306 4.685 4.340 0.064 0.000 0.277 93 R C -1.059 175.201 176.300 -0.067 0.000 0.987 93 R CA -2.194 53.905 56.100 -0.002 0.000 0.901 93 R CB 1.984 32.307 30.300 0.039 0.000 1.207 93 R HN -0.590 7.689 8.270 -0.057 -0.042 0.463 94 F N 2.712 122.613 119.950 -0.081 0.000 2.471 94 F HA 0.247 4.880 4.527 -0.067 -0.146 0.353 94 F C -0.210 175.268 175.800 -0.537 0.000 1.113 94 F CA 0.854 58.727 58.000 -0.213 0.000 1.262 94 F CB 1.178 40.097 39.000 -0.134 0.000 1.146 94 F HN 0.216 8.770 8.300 0.423 0.000 0.578 95 C N 1.428 120.607 119.300 -0.202 0.000 2.797 95 C HA 0.371 4.497 4.460 -0.557 0.000 0.306 95 C C -2.456 172.467 174.990 -0.112 0.000 1.207 95 C CA -1.915 56.928 59.018 -0.292 0.000 1.507 95 C CB 2.473 30.116 27.740 -0.160 0.000 2.028 95 C HN 0.469 8.704 8.230 0.007 0.000 0.475 96 I N 4.037 124.547 120.570 -0.099 0.000 3.074 96 I HA 0.282 4.591 4.170 0.232 0.000 0.310 96 I C -2.041 174.133 176.117 0.094 0.000 1.153 96 I CA -1.314 60.057 61.300 0.118 0.000 0.993 96 I CB 3.942 42.075 38.000 0.221 0.000 1.237 96 I HN 0.297 8.385 8.210 -0.203 0.000 0.443 97 F N 2.117 122.108 119.950 0.068 0.000 2.375 97 F HA 0.196 4.749 4.527 0.044 0.000 0.333 97 F C 1.516 177.356 175.800 0.067 0.000 1.104 97 F CA -0.244 57.791 58.000 0.058 0.000 1.149 97 F CB 1.601 40.636 39.000 0.060 0.000 1.190 97 F HN 0.144 8.711 8.300 0.446 0.000 0.533 98 S N 3.735 119.532 115.700 0.161 0.000 2.419 98 S HA -0.329 4.218 4.470 0.128 0.000 0.235 98 S C 0.981 175.693 174.600 0.186 0.000 1.019 98 S CA 2.674 60.962 58.200 0.147 0.000 0.982 98 S CB 0.000 63.256 63.200 0.093 0.000 0.789 98 S HN 0.446 8.780 8.310 0.039 0.000 0.490 99 S N -1.433 114.416 115.700 0.248 0.000 2.562 99 S HA 0.005 4.560 4.470 0.141 0.000 0.221 99 S C 0.842 175.533 174.600 0.150 0.000 0.975 99 S CA 0.327 58.634 58.200 0.178 0.000 0.918 99 S CB 0.094 63.390 63.200 0.159 0.000 0.772 99 S HN -0.177 8.336 8.310 0.366 0.016 0.531 100 S N 0.903 116.716 115.700 0.189 0.000 2.421 100 S HA -0.022 4.520 4.470 0.119 0.000 0.224 100 S C -1.032 173.649 174.600 0.134 0.000 1.035 100 S CA 1.857 60.150 58.200 0.155 0.000 0.953 100 S CB 0.982 64.298 63.200 0.193 0.000 0.810 100 S HN -0.339 7.927 8.310 0.248 0.192 0.497 101 L N -5.333 115.978 121.223 0.146 0.000 2.710 101 L HA 0.374 4.896 4.340 0.130 -0.104 0.260 101 L C -2.559 174.418 176.870 0.179 0.000 0.993 101 L CA -0.610 54.316 54.840 0.144 0.000 0.877 101 L CB 2.275 44.412 42.059 0.130 0.000 1.461 101 L HN -0.882 7.446 8.230 0.162 0.000 0.413 102 K N -2.955 117.560 120.400 0.192 0.000 2.139 102 K HA 0.321 4.768 4.320 0.211 0.000 0.243 102 K C -1.291 175.498 176.600 0.315 0.000 0.983 102 K CA -1.484 54.928 56.287 0.209 0.000 0.890 102 K CB 2.081 34.658 32.500 0.129 0.000 1.090 102 K HN 0.573 8.922 8.250 0.166 0.000 0.445 103 F N 2.507 122.498 119.950 0.068 0.000 2.458 103 F HA 0.678 5.249 4.527 -0.184 -0.154 0.336 103 F C -0.964 174.774 175.800 -0.103 0.000 1.114 103 F CA -2.088 55.868 58.000 -0.072 0.000 0.987 103 F CB 2.196 41.154 39.000 -0.069 0.000 1.130 103 F HN 0.094 8.573 8.300 0.298 0.000 0.458 104 V N 8.790 128.292 119.914 -0.686 0.000 2.325 104 V HA 0.535 4.350 4.120 -0.510 0.000 0.280 104 V C -2.513 172.985 176.094 -0.993 0.000 1.016 104 V CA -4.382 57.529 62.300 -0.647 0.000 0.818 104 V CB 2.529 34.162 31.823 -0.316 0.000 1.019 104 V HN 0.630 8.405 8.190 -0.692 0.000 0.434 105 P HA 0.104 4.019 4.420 -0.963 -0.072 0.274 105 P C -0.693 176.388 177.300 -0.366 0.000 1.256 105 P CA -0.905 61.738 63.100 -0.762 0.000 0.795 105 P CB 0.977 32.412 31.700 -0.441 0.000 1.038 106 K N 0.331 120.599 120.400 -0.221 0.000 2.143 106 K HA 0.006 4.246 4.320 -0.134 0.000 0.239 106 K C 1.772 178.312 176.600 -0.099 0.000 1.048 106 K CA -0.084 56.126 56.287 -0.127 0.000 0.867 106 K CB 0.324 32.781 32.500 -0.072 0.000 1.088 106 K HN 0.127 8.162 8.250 -0.184 0.104 0.510 107 G N -0.066 108.695 108.800 -0.067 0.000 2.524 107 G HA2 -0.219 3.706 3.960 -0.059 0.000 0.215 107 G HA3 -0.219 3.717 3.960 -0.040 0.000 0.215 107 G C 0.833 175.708 174.900 -0.042 0.000 1.239 107 G CA 1.969 47.038 45.100 -0.051 0.000 0.798 107 G HN 0.277 8.533 8.290 -0.057 0.000 0.557 108 K N -1.286 119.096 120.400 -0.030 0.000 2.324 108 K HA 0.182 4.485 4.320 -0.028 0.000 0.222 108 K C 0.183 176.771 176.600 -0.020 0.000 1.107 108 K CA 0.735 57.008 56.287 -0.024 0.000 0.873 108 K CB 1.141 33.632 32.500 -0.014 0.000 1.270 108 K HN -0.288 7.947 8.250 -0.026 0.000 0.456 109 E N -2.999 117.198 120.200 -0.006 0.000 3.679 109 E HA -0.013 4.343 4.350 0.010 0.000 0.210 109 E C -0.905 175.706 176.600 0.018 0.000 1.188 109 E CA -0.726 55.681 56.400 0.012 0.000 0.805 109 E CB 1.061 30.776 29.700 0.026 0.000 3.183 109 E HN -0.377 7.981 8.360 -0.004 0.000 0.562 110 A N 0.719 123.555 122.820 0.027 0.000 5.481 110 A HA -0.304 4.036 4.320 0.034 0.000 0.318 110 A C -0.809 176.799 177.584 0.041 0.000 1.837 110 A CA 1.219 53.274 52.037 0.029 0.000 0.717 110 A CB -1.170 17.839 19.000 0.015 0.000 1.349 110 A HN 0.011 8.179 8.150 0.030 0.000 0.388 111 A N -1.748 121.093 122.820 0.034 0.000 6.359 111 A HA -0.405 3.936 4.320 0.036 0.000 0.256 111 A C 0.108 177.730 177.584 0.063 0.000 2.122 111 A CA 0.711 52.774 52.037 0.044 0.000 0.707 111 A CB -1.078 17.946 19.000 0.040 0.000 1.048 111 A HN 0.190 8.355 8.150 0.024 0.000 0.373 112 A N -1.496 121.371 122.820 0.079 0.000 2.596 112 A HA -0.349 4.036 4.320 0.108 0.000 0.300 112 A C -1.016 176.621 177.584 0.087 0.000 1.495 112 A CA 0.844 52.940 52.037 0.099 0.000 0.769 112 A CB -1.509 17.562 19.000 0.118 0.000 1.047 112 A HN 0.367 8.563 8.150 0.077 0.000 0.436 113 S N -2.921 112.825 115.700 0.077 0.000 2.588 113 S HA 0.123 4.635 4.470 0.071 0.000 0.269 113 S C -1.027 173.615 174.600 0.070 0.000 1.157 113 S CA -0.597 57.644 58.200 0.068 0.000 0.824 113 S CB 1.026 64.260 63.200 0.056 0.000 1.126 113 S HN -0.423 7.932 8.310 0.074 0.000 0.464 114 Q N 0.281 120.126 119.800 0.075 0.000 2.235 114 Q HA 0.341 4.742 4.340 0.103 0.000 0.256 114 Q C -0.347 175.713 176.000 0.099 0.000 0.951 114 Q CA 0.059 55.922 55.803 0.100 0.000 0.890 114 Q CB 0.893 29.699 28.738 0.113 0.000 1.279 114 Q HN 0.266 8.579 8.270 0.070 0.000 0.444 115 G N 1.485 110.362 108.800 0.129 0.000 2.617 115 G HA2 0.061 4.017 3.960 -0.006 0.000 0.305 115 G HA3 0.061 4.026 3.960 0.009 0.000 0.305 115 G C -2.187 172.763 174.900 0.083 0.000 1.436 115 G CA -0.036 45.097 45.100 0.056 0.000 1.036 115 G HN 0.093 8.475 8.290 0.153 0.000 0.589 116 H N -0.340 118.727 119.070 -0.005 0.000 2.782 116 H HA 0.481 5.029 4.556 -0.013 0.000 0.347 116 H C -1.509 173.801 175.328 -0.029 0.000 1.038 116 H CA -0.527 55.513 56.048 -0.012 0.000 1.255 116 H CB 1.236 30.995 29.762 -0.005 0.000 1.623 116 H HN 0.116 8.075 8.280 -0.535 0.000 0.525 117 L N 4.167 125.384 121.223 -0.011 0.000 2.620 117 L HA 0.381 4.669 4.340 -0.086 0.000 0.261 117 L C -1.358 175.454 176.870 -0.097 0.000 0.978 117 L CA 0.495 55.284 54.840 -0.085 0.000 0.897 117 L CB 0.748 42.736 42.059 -0.118 0.000 1.207 117 L HN 0.100 8.349 8.230 0.031 0.000 0.425 118 E N 5.139 125.275 120.200 -0.106 0.000 2.335 118 E HA 0.228 4.505 4.350 -0.122 0.000 0.280 118 E C -1.532 175.047 176.600 -0.035 0.000 0.918 118 E CA -0.689 55.663 56.400 -0.080 0.000 0.765 118 E CB 2.234 31.945 29.700 0.018 0.000 1.218 118 E HN 0.038 8.358 8.360 -0.066 0.000 0.425 119 H N 0.150 119.272 119.070 0.087 0.000 3.085 119 H HA 0.407 5.016 4.556 0.089 0.000 0.356 119 H C -1.382 174.050 175.328 0.174 0.000 1.178 119 H CA -0.600 55.507 56.048 0.098 0.000 1.214 119 H CB 0.766 30.565 29.762 0.061 0.000 1.881 119 H HN 0.303 8.618 8.280 0.058 0.000 0.538 120 H N 1.970 121.189 119.070 0.247 0.000 3.017 120 H HA 0.132 4.801 4.556 0.189 0.000 0.340 120 H C -2.046 173.441 175.328 0.266 0.000 1.014 120 H CA 0.614 56.787 56.048 0.209 0.000 1.341 120 H CB 0.933 30.794 29.762 0.165 0.000 1.739 120 H HN -0.194 8.269 8.280 0.305 0.000 0.506 121 H N 4.776 123.604 119.070 -0.404 0.000 2.974 121 H HA 0.347 4.852 4.556 -0.085 0.000 0.366 121 H C -1.882 173.331 175.328 -0.191 0.000 1.155 121 H CA -0.112 55.814 56.048 -0.203 0.000 1.186 121 H CB 1.694 31.402 29.762 -0.089 0.000 1.799 121 H HN 0.490 8.540 8.280 -0.384 0.000 0.541 122 H N 1.846 120.587 119.070 -0.548 0.000 2.894 122 H HA 0.212 4.554 4.556 -0.357 0.000 0.367 122 H C -1.872 173.172 175.328 -0.475 0.000 1.144 122 H CA -0.077 55.694 56.048 -0.461 0.000 1.180 122 H CB 2.227 31.760 29.762 -0.381 0.000 1.758 122 H HN 0.171 8.097 8.280 -0.590 0.000 0.541 123 H N 1.517 120.295 119.070 -0.486 0.000 3.083 123 H HA 0.186 4.478 4.556 -0.440 0.000 0.339 123 H C -1.421 173.728 175.328 -0.297 0.000 1.020 123 H CA -0.068 55.739 56.048 -0.402 0.000 1.360 123 H CB 1.224 30.840 29.762 -0.245 0.000 1.811 123 H HN 0.641 8.702 8.280 -0.365 0.000 0.493 124 H N 0.000 118.993 119.070 -0.128 0.000 2.539 124 H HA 0.000 4.545 4.556 -0.019 0.000 0.296 124 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 124 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 124 H HN 0.000 7.916 8.280 -0.607 0.000 0.496