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 1l3g_9_A DATA FIRST_RESID 2 DATA SEQUENCE SNQIYSARYS GVDVYEFIHS TGSIMKRKKD DWVNATHILK AANFAKAKRT DATA SEQUENCE RILEKEVLKE THEKVQGGFG KYQGTWVPLN IAKQLAEKFS VYDQLKPLFD DATA SEQUENCE FTQTDGSASP PPAPKHHHAS KVD 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 2 S HA 0.000 4.484 4.470 0.024 0.000 0.327 2 S C 0.000 174.571 174.600 -0.049 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 3 N N 1.237 119.918 118.700 -0.031 0.000 2.368 3 N HA 0.044 4.750 4.740 -0.055 0.000 0.178 3 N C -0.164 175.309 175.510 -0.062 0.000 1.021 3 N CA 1.069 54.092 53.050 -0.045 0.000 0.875 3 N CB 0.302 38.777 38.487 -0.019 0.000 1.020 3 N HN 0.209 8.586 8.380 -0.005 0.000 0.433 4 Q N -0.334 119.431 119.800 -0.057 0.000 2.508 4 Q HA 0.175 4.529 4.340 0.023 0.000 0.247 4 Q C -1.716 174.143 176.000 -0.234 0.000 1.047 4 Q CA -0.504 55.270 55.803 -0.049 0.000 0.783 4 Q CB 0.673 29.398 28.738 -0.022 0.000 1.172 4 Q HN -0.143 8.104 8.270 -0.038 0.000 0.515 5 I N 3.029 123.296 120.570 -0.505 0.000 2.595 5 I HA 0.140 2.947 4.170 -2.272 0.000 0.275 5 I C -2.681 172.787 176.117 -1.082 0.000 1.092 5 I CA 0.058 60.652 61.300 -1.177 0.000 1.145 5 I CB 1.744 39.367 38.000 -0.629 0.000 1.276 5 I HN 0.415 8.337 8.210 -0.481 0.000 0.497 6 Y N 6.245 126.000 120.300 -0.907 0.000 2.387 6 Y HA 0.291 4.691 4.550 -0.250 0.000 0.336 6 Y C -1.128 174.715 175.900 -0.095 0.000 1.067 6 Y CA -1.169 56.724 58.100 -0.346 0.000 1.114 6 Y CB 3.319 41.642 38.460 -0.229 0.000 1.208 6 Y HN 1.185 8.873 8.280 -0.822 0.099 0.458 7 S N 2.455 118.263 115.700 0.181 0.000 2.532 7 S HA 0.181 4.888 4.470 0.494 0.060 0.301 7 S C -1.951 172.795 174.600 0.244 0.000 1.083 7 S CA -0.827 57.562 58.200 0.316 0.000 1.025 7 S CB 2.537 65.889 63.200 0.254 0.000 1.056 7 S HN 0.364 8.629 8.310 0.114 0.114 0.494 8 A N 1.861 124.779 122.820 0.163 0.000 2.475 8 A HA 0.358 4.674 4.320 -0.006 0.000 0.301 8 A C -2.602 174.580 177.584 -0.669 0.000 1.059 8 A CA -1.035 50.892 52.037 -0.183 0.000 0.710 8 A CB 3.458 22.509 19.000 0.085 0.000 1.288 8 A HN 1.048 9.089 8.150 0.241 0.253 0.408 9 R N 3.544 123.352 120.500 -1.155 0.000 2.422 9 R HA 0.418 4.629 4.340 -0.407 -0.116 0.307 9 R C -1.912 174.005 176.300 -0.638 0.000 1.004 9 R CA -0.720 54.990 56.100 -0.650 0.000 0.882 9 R CB 0.557 30.769 30.300 -0.146 0.000 1.164 9 R HN 0.274 7.861 8.270 -1.138 0.000 0.489 10 Y N 4.570 124.956 120.300 0.143 0.000 2.677 10 Y HA 0.262 4.865 4.550 0.088 0.000 0.334 10 Y C -0.304 175.638 175.900 0.070 0.000 1.154 10 Y CA -2.282 55.886 58.100 0.114 0.000 1.070 10 Y CB 2.156 40.706 38.460 0.150 0.000 1.294 10 Y HN 0.110 8.230 8.280 -0.267 0.000 0.475 11 S N 0.590 116.394 115.700 0.174 0.000 3.521 11 S HA -0.391 4.021 4.470 -0.096 0.000 0.328 11 S C 0.365 174.946 174.600 -0.032 0.000 1.165 11 S CA 0.724 58.887 58.200 -0.060 0.000 0.941 11 S CB -0.735 62.264 63.200 -0.335 0.000 0.951 11 S HN 0.714 9.157 8.310 0.222 0.000 0.539 12 G N -2.323 106.498 108.800 0.034 0.000 2.189 12 G HA2 -0.295 3.691 3.960 0.043 0.000 0.267 12 G HA3 -0.295 3.669 3.960 0.008 0.000 0.267 12 G C -0.828 174.094 174.900 0.037 0.000 0.975 12 G CA 0.395 45.513 45.100 0.029 0.000 0.644 12 G HN 0.140 8.450 8.290 0.079 0.028 0.537 13 V N 1.341 121.283 119.914 0.048 0.000 2.588 13 V HA 0.220 4.382 4.120 0.070 0.000 0.304 13 V C -1.653 174.479 176.094 0.064 0.000 1.042 13 V CA -1.721 60.622 62.300 0.071 0.000 0.877 13 V CB 1.955 33.834 31.823 0.093 0.000 0.996 13 V HN -0.216 7.786 8.190 0.051 0.219 0.425 14 D N 4.477 124.919 120.400 0.071 0.000 2.329 14 D HA 0.043 4.721 4.640 -0.066 -0.078 0.246 14 D C -0.799 175.558 176.300 0.096 0.000 1.111 14 D CA -0.667 53.365 54.000 0.053 0.000 0.941 14 D CB 0.800 41.671 40.800 0.120 0.000 1.169 14 D HN 0.110 8.534 8.370 0.090 0.000 0.441 15 V N -7.396 112.563 119.914 0.074 0.000 3.181 15 V HA 0.416 4.215 4.120 -0.565 -0.019 0.307 15 V C -1.989 174.307 176.094 0.337 0.000 1.310 15 V CA -2.711 59.526 62.300 -0.105 0.000 1.067 15 V CB 3.631 35.454 31.823 -0.000 0.000 1.081 15 V HN 1.094 9.163 8.190 0.022 0.133 0.453 16 Y N -3.089 117.367 120.300 0.260 0.000 2.446 16 Y HA 0.704 5.544 4.550 0.416 -0.041 0.345 16 Y C -1.257 174.989 175.900 0.577 0.000 0.984 16 Y CA -3.092 55.293 58.100 0.476 0.000 1.058 16 Y CB 2.779 41.551 38.460 0.519 0.000 1.220 16 Y HN -0.209 7.785 8.280 -0.602 -0.075 0.455 17 E N 1.354 121.986 120.200 0.719 0.000 2.182 17 E HA 0.911 5.931 4.350 0.454 -0.398 0.258 17 E C -1.752 175.141 176.600 0.488 0.000 0.879 17 E CA -2.227 54.472 56.400 0.498 0.000 0.754 17 E CB 1.855 31.672 29.700 0.195 0.000 1.162 17 E HN 1.542 10.128 8.360 0.572 0.117 0.419 18 F N 2.875 122.839 119.950 0.023 0.000 2.561 18 F HA 0.247 4.906 4.527 0.044 -0.105 0.321 18 F C -0.050 175.619 175.800 -0.217 0.000 1.065 18 F CA -2.448 55.512 58.000 -0.066 0.000 0.934 18 F CB 3.508 42.434 39.000 -0.123 0.000 1.215 18 F HN 0.568 9.221 8.300 0.671 0.050 0.471 19 I N 2.993 123.507 120.570 -0.094 0.000 2.496 19 I HA 0.167 4.536 4.170 -0.110 -0.265 0.285 19 I C -0.734 175.249 176.117 -0.223 0.000 1.080 19 I CA -0.648 60.571 61.300 -0.136 0.000 1.404 19 I CB -0.559 37.381 38.000 -0.100 0.000 1.403 19 I HN 0.060 8.230 8.210 -0.066 0.000 0.539 20 H N 5.528 124.593 119.070 -0.009 0.000 4.270 20 H HA 0.252 4.784 4.556 -0.039 0.000 0.426 20 H C 1.162 176.496 175.328 0.011 0.000 1.388 20 H CA -0.766 55.266 56.048 -0.026 0.000 0.906 20 H CB 2.403 32.108 29.762 -0.095 0.000 1.117 20 H HN 0.771 8.990 8.280 0.061 0.097 0.791 21 S N 0.571 116.390 115.700 0.199 0.000 2.382 21 S HA -0.184 4.474 4.470 0.108 -0.123 0.228 21 S C 0.974 175.632 174.600 0.096 0.000 1.027 21 S CA 2.949 61.222 58.200 0.122 0.000 0.991 21 S CB 0.135 63.400 63.200 0.108 0.000 0.823 21 S HN 0.460 8.893 8.310 0.204 0.000 0.469 22 T N -1.319 113.303 114.554 0.113 0.000 3.163 22 T HA 0.121 4.485 4.350 0.023 0.000 0.252 22 T C -0.721 174.018 174.700 0.064 0.000 1.056 22 T CA 0.130 62.270 62.100 0.067 0.000 0.947 22 T CB 0.204 69.121 68.868 0.082 0.000 1.016 22 T HN -0.279 8.054 8.240 0.170 0.009 0.554 23 G N 1.062 109.898 108.800 0.060 0.000 2.742 23 G HA2 -0.415 3.539 3.960 -0.009 0.000 0.255 23 G HA3 -0.415 3.536 3.960 -0.014 0.000 0.255 23 G C -1.476 173.390 174.900 -0.056 0.000 1.322 23 G CA -0.019 45.079 45.100 -0.004 0.000 0.967 23 G HN -0.392 7.725 8.290 0.090 0.227 0.556 24 S N 4.392 119.979 115.700 -0.189 0.000 2.545 24 S HA 0.160 4.676 4.470 -0.181 -0.154 0.275 24 S C -0.024 174.531 174.600 -0.075 0.000 1.299 24 S CA -0.568 57.457 58.200 -0.292 0.000 1.048 24 S CB 0.653 63.301 63.200 -0.919 0.000 0.938 24 S HN -0.003 8.178 8.310 -0.215 0.000 0.496 25 I N 6.981 127.601 120.570 0.084 0.000 2.406 25 I HA 0.124 4.399 4.170 0.176 0.000 0.290 25 I C -1.536 174.728 176.117 0.244 0.000 0.999 25 I CA -0.780 60.629 61.300 0.182 0.000 1.124 25 I CB 2.508 40.620 38.000 0.186 0.000 1.289 25 I HN 0.952 9.229 8.210 0.138 0.016 0.441 26 M N 9.713 129.447 119.600 0.223 0.000 2.243 26 M HA 0.922 5.980 4.480 0.259 -0.421 0.324 26 M C -1.894 174.558 176.300 0.253 0.000 1.031 26 M CA -1.645 53.790 55.300 0.225 0.000 0.949 26 M CB 2.984 35.718 32.600 0.222 0.000 1.615 26 M HN -0.138 8.440 8.290 0.195 -0.172 0.430 27 K N 5.354 125.833 120.400 0.131 0.000 2.211 27 K HA 0.238 5.063 4.320 0.675 -0.101 0.237 27 K C -1.490 175.264 176.600 0.256 0.000 1.002 27 K CA -1.542 54.904 56.287 0.263 0.000 0.885 27 K CB 2.992 35.446 32.500 -0.077 0.000 1.136 27 K HN -0.361 7.925 8.250 -0.068 -0.076 0.448 28 R N -0.441 120.365 120.500 0.511 0.000 2.349 28 R HA 0.000 4.595 4.340 0.425 0.000 0.299 28 R C 0.781 177.184 176.300 0.172 0.000 1.027 28 R CA 0.013 56.382 56.100 0.447 0.000 0.958 28 R CB 0.903 31.473 30.300 0.450 0.000 1.047 28 R HN 0.198 8.989 8.270 0.704 -0.099 0.468 29 K N 4.102 124.579 120.400 0.128 0.000 2.097 29 K HA -0.248 4.340 4.320 0.150 -0.178 0.205 29 K C 1.090 177.750 176.600 0.098 0.000 1.050 29 K CA 2.410 58.774 56.287 0.128 0.000 0.938 29 K CB -0.051 32.548 32.500 0.166 0.000 0.718 29 K HN 0.200 8.544 8.250 0.157 0.000 0.442 30 K N -2.501 117.993 120.400 0.156 0.000 1.991 30 K HA -0.197 4.168 4.320 0.074 0.000 0.212 30 K C 0.933 177.516 176.600 -0.027 0.000 1.049 30 K CA 2.321 58.683 56.287 0.125 0.000 0.932 30 K CB -0.392 32.251 32.500 0.237 0.000 0.717 30 K HN -0.258 8.106 8.250 0.211 0.013 0.441 31 D N -4.202 116.100 120.400 -0.164 0.000 2.479 31 D HA 0.038 4.272 4.640 -0.677 0.000 0.218 31 D C -1.068 174.480 176.300 -1.255 0.000 1.177 31 D CA -0.579 52.774 54.000 -1.079 0.000 0.830 31 D CB 0.200 39.445 40.800 -2.592 0.000 1.014 31 D HN -0.386 8.234 8.370 0.416 0.000 0.503 32 D N -1.206 118.816 120.400 -0.630 0.000 2.890 32 D HA -0.404 4.191 4.640 -0.213 -0.083 0.226 32 D C -1.287 174.765 176.300 -0.413 0.000 1.207 32 D CA 1.481 55.266 54.000 -0.359 0.000 0.764 32 D CB -1.347 39.323 40.800 -0.217 0.000 0.948 32 D HN 0.295 8.257 8.370 -0.285 0.238 0.404 33 W N -3.305 117.877 121.300 -0.197 0.000 2.283 33 W HA 0.510 5.199 4.660 -0.144 -0.115 0.341 33 W C -0.273 176.276 176.519 0.049 0.000 1.206 33 W CA -1.030 56.206 57.345 -0.180 0.000 1.294 33 W CB 1.406 30.529 29.460 -0.561 0.000 1.154 33 W HN -0.838 7.643 8.180 0.373 -0.077 0.613 34 V N -0.705 119.410 119.914 0.335 0.000 2.769 34 V HA 0.217 4.576 4.120 0.397 0.000 0.312 34 V C -0.836 175.515 176.094 0.429 0.000 1.061 34 V CA -3.036 59.493 62.300 0.382 0.000 0.931 34 V CB 4.238 36.255 31.823 0.324 0.000 1.010 34 V HN 1.146 9.352 8.190 0.269 0.146 0.433 35 N N 6.731 125.687 118.700 0.426 0.000 2.412 35 N HA -0.179 4.909 4.740 0.364 -0.129 0.279 35 N C 0.513 176.138 175.510 0.191 0.000 1.287 35 N CA 0.239 53.477 53.050 0.313 0.000 0.948 35 N CB -1.271 37.352 38.487 0.228 0.000 1.255 35 N HN 0.403 9.038 8.380 0.425 0.000 0.485 36 A N 5.467 128.382 122.820 0.157 0.000 2.117 36 A HA -0.434 3.882 4.320 -0.006 0.000 0.224 36 A C 1.404 178.992 177.584 0.007 0.000 1.167 36 A CA 3.370 55.437 52.037 0.051 0.000 0.664 36 A CB -0.729 18.325 19.000 0.090 0.000 0.811 36 A HN 1.399 9.622 8.150 0.228 0.064 0.470 37 T N 1.015 115.599 114.554 0.050 0.000 2.708 37 T HA -0.541 3.875 4.350 0.012 -0.059 0.266 37 T C 1.401 176.130 174.700 0.049 0.000 1.037 37 T CA 5.346 67.466 62.100 0.034 0.000 1.146 37 T CB -0.341 68.550 68.868 0.038 0.000 0.865 37 T HN -0.158 8.075 8.240 0.086 0.059 0.435 38 H N 1.434 120.528 119.070 0.040 0.000 2.456 38 H HA -0.259 4.297 4.556 -0.000 0.000 0.296 38 H C 0.667 175.967 175.328 -0.046 0.000 1.079 38 H CA 2.724 58.774 56.048 0.004 0.000 1.322 38 H CB 0.096 29.889 29.762 0.052 0.000 1.388 38 H HN 0.040 8.360 8.280 0.207 0.084 0.538 39 I N -2.740 117.453 120.570 -0.628 0.000 2.512 39 I HA -0.284 3.505 4.170 -0.635 0.000 0.247 39 I C 0.113 176.116 176.117 -0.190 0.000 1.094 39 I CA 2.826 63.797 61.300 -0.548 0.000 1.427 39 I CB 1.167 38.880 38.000 -0.478 0.000 1.149 39 I HN -0.916 6.918 8.210 -0.406 0.133 0.438 40 L N -3.158 118.007 121.223 -0.097 0.000 2.200 40 L HA -0.189 4.163 4.340 0.021 0.000 0.200 40 L C 2.111 179.000 176.870 0.031 0.000 1.072 40 L CA 2.810 57.650 54.840 -0.001 0.000 0.787 40 L CB 0.751 42.822 42.059 0.018 0.000 0.957 40 L HN 0.639 8.650 8.230 -0.105 0.156 0.459 41 K N -1.046 119.364 120.400 0.017 0.000 2.211 41 K HA -0.249 4.360 4.320 0.038 -0.267 0.203 41 K C 2.680 179.317 176.600 0.061 0.000 1.050 41 K CA 1.802 58.103 56.287 0.023 0.000 0.945 41 K CB -1.239 31.247 32.500 -0.022 0.000 0.732 41 K HN -0.526 7.649 8.250 0.001 0.075 0.451 42 A N -3.385 119.465 122.820 0.050 0.000 2.066 42 A HA -0.001 4.373 4.320 0.090 0.000 0.218 42 A C 0.419 178.054 177.584 0.085 0.000 1.157 42 A CA 1.871 53.949 52.037 0.070 0.000 0.670 42 A CB -0.254 18.774 19.000 0.048 0.000 0.804 42 A HN 0.480 8.538 8.150 0.015 0.101 0.453 43 A N -4.683 118.191 122.820 0.090 0.000 2.508 43 A HA 0.092 4.482 4.320 0.117 0.000 0.250 43 A C -0.886 176.784 177.584 0.142 0.000 1.208 43 A CA 0.441 52.552 52.037 0.123 0.000 0.960 43 A CB 1.157 20.247 19.000 0.149 0.000 1.099 43 A HN -0.433 7.606 8.150 0.071 0.154 0.542 44 N N -2.135 116.655 118.700 0.151 0.000 2.142 44 N HA 0.041 4.871 4.740 0.151 0.000 0.233 44 N C -1.146 174.519 175.510 0.258 0.000 1.335 44 N CA -0.979 52.170 53.050 0.166 0.000 0.837 44 N CB 1.108 39.672 38.487 0.127 0.000 1.238 44 N HN -0.224 8.116 8.380 0.137 0.123 0.501 45 F N -0.511 119.461 119.950 0.036 0.000 1.949 45 F HA -0.429 4.173 4.527 0.032 -0.055 0.374 45 F C -1.438 174.380 175.800 0.031 0.000 1.080 45 F CA 1.013 59.032 58.000 0.031 0.000 1.203 45 F CB 0.676 39.692 39.000 0.027 0.000 1.952 45 F HN -0.520 7.901 8.300 0.283 0.048 0.717 46 A N 4.078 126.637 122.820 -0.435 0.000 2.650 46 A HA 0.097 4.362 4.320 -0.091 0.000 0.320 46 A C -1.404 176.087 177.584 -0.154 0.000 1.466 46 A CA -0.310 51.589 52.037 -0.230 0.000 1.099 46 A CB -0.264 18.572 19.000 -0.273 0.000 1.136 46 A HN 0.319 7.877 8.150 -0.987 0.000 0.532 47 K N 3.030 123.438 120.400 0.012 0.000 2.126 47 K HA 0.222 4.567 4.320 0.040 0.000 0.245 47 K C 0.083 176.714 176.600 0.052 0.000 1.068 47 K CA -1.435 54.894 56.287 0.070 0.000 0.877 47 K CB 3.252 35.866 32.500 0.191 0.000 1.406 47 K HN -0.583 7.693 8.250 0.043 0.000 0.490 48 A N -1.131 121.723 122.820 0.055 0.000 2.084 48 A HA -0.277 4.061 4.320 0.031 0.000 0.221 48 A C 1.579 179.189 177.584 0.044 0.000 1.161 48 A CA 3.189 55.250 52.037 0.041 0.000 0.653 48 A CB -0.356 18.668 19.000 0.039 0.000 0.802 48 A HN 0.496 8.686 8.150 0.066 0.000 0.457 49 K N -2.164 118.271 120.400 0.059 0.000 2.001 49 K HA -0.297 4.053 4.320 0.050 0.000 0.208 49 K C 1.783 178.416 176.600 0.054 0.000 1.048 49 K CA 2.915 59.237 56.287 0.059 0.000 0.932 49 K CB -0.629 31.918 32.500 0.078 0.000 0.715 49 K HN -0.131 8.121 8.250 0.074 0.043 0.437 50 R N -2.065 118.467 120.500 0.054 0.000 2.152 50 R HA -0.270 4.099 4.340 0.049 0.000 0.232 50 R C 2.114 178.435 176.300 0.035 0.000 1.117 50 R CA 3.016 59.141 56.100 0.041 0.000 0.981 50 R CB -1.123 29.188 30.300 0.017 0.000 0.870 50 R HN -0.637 7.669 8.270 0.062 0.001 0.451 51 T N -0.187 114.386 114.554 0.031 0.000 2.821 51 T HA -0.187 4.181 4.350 0.029 0.000 0.267 51 T C 1.947 176.668 174.700 0.035 0.000 1.046 51 T CA 4.764 66.881 62.100 0.029 0.000 1.139 51 T CB -0.091 68.791 68.868 0.023 0.000 0.871 51 T HN -0.154 7.977 8.240 0.031 0.127 0.454 52 R N 0.921 121.442 120.500 0.035 0.000 2.051 52 R HA 0.026 4.384 4.340 0.030 0.000 0.218 52 R C 2.236 178.559 176.300 0.038 0.000 1.188 52 R CA 2.579 58.699 56.100 0.033 0.000 0.992 52 R CB 0.147 30.465 30.300 0.030 0.000 0.883 52 R HN -0.595 7.586 8.270 0.036 0.112 0.444 53 I N -0.520 120.075 120.570 0.043 0.000 2.185 53 I HA -0.530 3.667 4.170 0.046 0.000 0.246 53 I C 1.441 177.589 176.117 0.052 0.000 1.088 53 I CA 3.783 65.112 61.300 0.049 0.000 1.347 53 I CB -0.533 37.502 38.000 0.057 0.000 1.041 53 I HN 0.243 8.479 8.210 0.043 0.000 0.415 54 L N -0.578 120.678 121.223 0.054 0.000 1.988 54 L HA -0.379 3.999 4.340 0.063 0.000 0.207 54 L C 1.789 178.702 176.870 0.071 0.000 1.071 54 L CA 3.658 58.536 54.840 0.063 0.000 0.744 54 L CB -0.298 41.798 42.059 0.062 0.000 0.893 54 L HN -0.382 7.765 8.230 0.051 0.114 0.433 55 E N -1.211 119.028 120.200 0.066 0.000 2.058 55 E HA -0.430 3.974 4.350 0.090 0.000 0.194 55 E C 1.963 178.579 176.600 0.027 0.000 0.997 55 E CA 2.970 59.406 56.400 0.059 0.000 0.801 55 E CB -0.651 29.078 29.700 0.048 0.000 0.746 55 E HN -0.346 8.050 8.360 0.059 0.000 0.450 56 K N -3.149 117.266 120.400 0.026 0.000 2.217 56 K HA -0.223 4.098 4.320 0.002 0.000 0.202 56 K C 1.966 178.579 176.600 0.020 0.000 1.051 56 K CA 2.729 59.025 56.287 0.015 0.000 0.952 56 K CB 0.228 32.741 32.500 0.021 0.000 0.736 56 K HN 0.384 8.519 8.250 0.033 0.135 0.453 57 E N -0.628 119.593 120.200 0.036 0.000 2.102 57 E HA -0.059 4.313 4.350 0.036 0.000 0.190 57 E C 2.198 178.826 176.600 0.048 0.000 0.971 57 E CA 1.989 58.414 56.400 0.042 0.000 0.821 57 E CB 0.800 30.531 29.700 0.053 0.000 0.777 57 E HN -0.122 8.038 8.360 0.043 0.225 0.460 58 V N -0.132 119.823 119.914 0.069 0.000 2.492 58 V HA -0.001 4.287 4.120 0.105 -0.105 0.241 58 V C 1.324 177.473 176.094 0.093 0.000 1.041 58 V CA 1.387 63.756 62.300 0.115 0.000 1.057 58 V CB 0.190 32.111 31.823 0.164 0.000 0.711 58 V HN 0.547 8.627 8.190 0.071 0.153 0.468 59 L N -0.768 120.475 121.223 0.034 0.000 2.082 59 L HA -0.420 3.591 4.340 -0.549 0.000 0.223 59 L C 2.518 179.193 176.870 -0.325 0.000 1.086 59 L CA 3.051 57.742 54.840 -0.248 0.000 0.793 59 L CB -0.464 41.526 42.059 -0.115 0.000 0.896 59 L HN -0.647 7.538 8.230 0.073 0.089 0.441 60 K N -4.800 115.525 120.400 -0.125 0.000 2.284 60 K HA -0.109 4.139 4.320 -0.120 0.000 0.198 60 K C 0.827 177.410 176.600 -0.028 0.000 1.048 60 K CA 1.357 57.593 56.287 -0.085 0.000 0.987 60 K CB 0.116 32.591 32.500 -0.043 0.000 0.800 60 K HN -0.678 7.529 8.250 -0.064 0.004 0.486 61 E N 1.225 121.432 120.200 0.011 0.000 1.964 61 E HA 0.126 4.498 4.350 0.036 0.000 0.264 61 E C -1.434 175.232 176.600 0.110 0.000 1.120 61 E CA -1.791 54.638 56.400 0.049 0.000 1.061 61 E CB -1.895 27.833 29.700 0.047 0.000 1.190 61 E HN -0.631 7.634 8.360 0.011 0.101 0.459 62 T N 2.338 116.973 114.554 0.135 0.000 3.151 62 T HA -0.482 4.040 4.350 0.287 0.000 0.438 62 T C -1.267 173.632 174.700 0.331 0.000 0.772 62 T CA 1.257 63.517 62.100 0.266 0.000 2.200 62 T CB -1.171 67.847 68.868 0.250 0.000 1.653 62 T HN 0.027 8.289 8.240 0.088 0.031 0.581 63 H N 0.922 120.027 119.070 0.059 0.000 2.597 63 H HA 0.069 4.671 4.556 0.076 0.000 0.370 63 H C -0.749 174.535 175.328 -0.072 0.000 1.281 63 H CA -0.835 55.239 56.048 0.042 0.000 1.422 63 H CB 0.982 30.774 29.762 0.050 0.000 1.524 63 H HN -0.541 8.030 8.280 0.485 0.000 0.607 64 E N -1.521 118.495 120.200 -0.306 0.000 2.278 64 E HA 0.163 4.050 4.350 -0.771 0.000 0.272 64 E C -2.081 174.841 176.600 0.537 0.000 0.890 64 E CA -1.403 54.686 56.400 -0.518 0.000 0.770 64 E CB 3.153 31.567 29.700 -2.143 0.000 1.212 64 E HN 0.080 8.458 8.360 0.030 0.000 0.415 65 K N 5.177 125.857 120.400 0.467 0.000 2.414 65 K HA 0.492 5.019 4.320 0.052 -0.177 0.251 65 K C -0.982 175.585 176.600 -0.054 0.000 1.037 65 K CA -1.718 54.660 56.287 0.152 0.000 0.980 65 K CB 1.058 33.565 32.500 0.012 0.000 1.280 65 K HN 0.237 8.618 8.250 0.219 0.000 0.451 66 V N 4.665 124.147 119.914 -0.719 0.000 2.389 66 V HA 0.114 2.947 4.120 -2.203 -0.034 0.264 66 V C -1.052 174.344 176.094 -1.164 0.000 1.049 66 V CA -1.510 59.861 62.300 -1.547 0.000 0.932 66 V CB -0.133 30.544 31.823 -1.910 0.000 1.011 66 V HN -0.278 7.413 8.190 -0.831 0.000 0.475 67 Q N 5.826 124.911 119.800 -1.191 0.000 2.501 67 Q HA 0.099 4.130 4.340 -0.516 0.000 0.288 67 Q C 0.436 176.224 176.000 -0.353 0.000 1.051 67 Q CA -1.348 54.118 55.803 -0.562 0.000 0.788 67 Q CB 2.304 30.872 28.738 -0.284 0.000 1.469 67 Q HN -0.051 7.191 8.270 -1.715 0.000 0.416 68 G N -0.792 107.887 108.800 -0.201 0.000 2.132 68 G HA2 -0.289 3.627 3.960 -0.074 0.000 0.234 68 G HA3 -0.289 3.691 3.960 0.033 0.000 0.234 68 G C -0.176 174.673 174.900 -0.085 0.000 0.989 68 G CA 0.434 45.492 45.100 -0.070 0.000 0.676 68 G HN 0.425 8.583 8.290 -0.220 0.000 0.522 69 G N -1.885 106.795 108.800 -0.200 0.000 2.217 69 G HA2 -0.364 3.420 3.960 -0.293 0.000 0.246 69 G HA3 -0.364 3.485 3.960 -0.185 0.000 0.246 69 G C -0.725 174.070 174.900 -0.175 0.000 0.990 69 G CA -0.240 44.726 45.100 -0.223 0.000 0.627 69 G HN 0.096 8.182 8.290 -0.280 0.037 0.522 70 F N 2.809 122.666 119.950 -0.154 0.000 2.309 70 F HA 0.195 4.765 4.527 0.070 0.000 0.366 70 F C -1.235 174.450 175.800 -0.191 0.000 1.104 70 F CA -3.079 54.890 58.000 -0.052 0.000 1.179 70 F CB -1.139 37.862 39.000 0.002 0.000 1.437 70 F HN -0.986 7.165 8.300 -0.104 0.087 0.528 71 G N 5.646 114.258 108.800 -0.313 0.000 2.130 71 G HA2 -0.438 3.290 3.960 -0.386 0.000 0.216 71 G HA3 -0.438 2.748 3.960 -1.289 0.000 0.216 71 G C 0.175 174.645 174.900 -0.718 0.000 0.999 71 G CA 0.434 45.109 45.100 -0.708 0.000 0.686 71 G HN -0.236 8.054 8.290 -0.001 0.000 0.515 72 K N -1.025 119.054 120.400 -0.535 0.000 2.439 72 K HA -0.124 4.053 4.320 -0.502 -0.158 0.197 72 K C -0.343 176.037 176.600 -0.367 0.000 1.041 72 K CA 1.392 57.387 56.287 -0.487 0.000 0.970 72 K CB -0.653 31.559 32.500 -0.481 0.000 0.773 72 K HN 0.052 8.034 8.250 -0.446 0.000 0.479 73 Y N -4.029 116.139 120.300 -0.221 0.000 2.475 73 Y HA -0.156 4.326 4.550 -0.113 0.000 0.289 73 Y C 1.513 177.337 175.900 -0.126 0.000 1.121 73 Y CA 1.624 59.648 58.100 -0.127 0.000 1.257 73 Y CB -0.159 38.270 38.460 -0.051 0.000 1.026 73 Y HN 0.133 8.252 8.280 -0.173 0.056 0.555 74 Q N -2.319 117.437 119.800 -0.073 0.000 2.200 74 Q HA 0.079 4.457 4.340 0.062 0.000 0.197 74 Q C 1.603 177.506 176.000 -0.163 0.000 0.953 74 Q CA 0.494 56.244 55.803 -0.087 0.000 0.851 74 Q CB 0.928 29.545 28.738 -0.202 0.000 0.938 74 Q HN -0.637 7.354 8.270 -0.220 0.147 0.488 75 G N -0.413 108.173 108.800 -0.356 0.000 4.825 75 G HA2 -0.486 3.271 3.960 -0.339 0.000 0.224 75 G HA3 -0.486 3.374 3.960 -0.167 0.000 0.224 75 G C -0.935 173.861 174.900 -0.174 0.000 1.356 75 G CA 1.849 46.788 45.100 -0.269 0.000 0.966 75 G HN 0.483 8.454 8.290 -0.532 0.000 0.690 76 T N 1.750 116.297 114.554 -0.012 0.000 3.514 76 T HA 0.941 5.640 4.350 0.205 -0.226 0.259 76 T C -0.648 174.266 174.700 0.357 0.000 1.466 76 T CA -2.662 59.540 62.100 0.170 0.000 1.562 76 T CB -0.730 68.201 68.868 0.106 0.000 0.924 76 T HN 0.168 8.341 8.240 -0.008 0.062 0.678 77 W N 1.958 123.261 121.300 0.005 0.000 2.129 77 W HA 0.492 5.377 4.660 0.107 -0.161 0.349 77 W C -2.370 174.231 176.519 0.137 0.000 1.279 77 W CA -3.467 53.930 57.345 0.087 0.000 1.306 77 W CB -0.243 29.279 29.460 0.102 0.000 1.140 77 W HN -0.152 8.491 8.180 0.770 0.000 0.613 78 V N -6.639 113.451 119.914 0.294 0.000 3.181 78 V HA 0.633 4.995 4.120 0.199 -0.122 0.308 78 V C -1.574 174.656 176.094 0.228 0.000 1.214 78 V CA -4.971 57.461 62.300 0.220 0.000 1.053 78 V CB 2.697 34.615 31.823 0.159 0.000 1.069 78 V HN 0.858 9.143 8.190 0.350 0.114 0.441 79 P HA 0.031 4.187 4.420 -0.671 -0.138 0.260 79 P C 1.184 178.384 177.300 -0.167 0.000 1.207 79 P CA -0.041 62.901 63.100 -0.264 0.000 0.780 79 P CB -1.031 30.480 31.700 -0.316 0.000 0.789 80 L N 4.241 125.356 121.223 -0.181 0.000 2.137 80 L HA -0.407 3.935 4.340 0.003 0.000 0.213 80 L C 1.399 178.197 176.870 -0.119 0.000 1.085 80 L CA 3.739 58.527 54.840 -0.087 0.000 0.760 80 L CB -1.801 40.200 42.059 -0.098 0.000 0.893 80 L HN 0.955 8.938 8.230 -0.273 0.083 0.434 81 N N -1.846 116.746 118.700 -0.180 0.000 2.289 81 N HA -0.321 4.332 4.740 -0.146 0.000 0.184 81 N C 0.975 176.418 175.510 -0.112 0.000 1.016 81 N CA 3.076 56.034 53.050 -0.154 0.000 0.872 81 N CB 0.134 38.509 38.487 -0.186 0.000 0.973 81 N HN -0.087 8.115 8.380 -0.253 0.025 0.433 82 I N -3.576 116.936 120.570 -0.097 0.000 4.032 82 I HA -0.068 4.068 4.170 -0.057 0.000 0.313 82 I C 0.042 176.137 176.117 -0.036 0.000 1.272 82 I CA 0.735 62.001 61.300 -0.057 0.000 1.307 82 I CB 1.336 39.310 38.000 -0.044 0.000 1.155 82 I HN -0.140 7.839 8.210 -0.117 0.161 0.431 83 A N 1.613 124.419 122.820 -0.023 0.000 1.845 83 A HA -0.391 3.922 4.320 -0.011 0.000 0.215 83 A C 0.945 178.529 177.584 0.001 0.000 1.195 83 A CA 4.058 56.094 52.037 -0.001 0.000 0.616 83 A CB -0.783 18.247 19.000 0.050 0.000 0.832 83 A HN 0.984 8.909 8.150 -0.038 0.203 0.443 84 K N -0.733 119.695 120.400 0.047 0.000 2.147 84 K HA -0.370 4.129 4.320 0.299 0.000 0.205 84 K C 2.151 178.774 176.600 0.038 0.000 1.049 84 K CA 2.903 59.267 56.287 0.127 0.000 0.936 84 K CB -0.479 32.020 32.500 -0.001 0.000 0.722 84 K HN -0.483 7.679 8.250 0.028 0.104 0.446 85 Q N -2.077 117.704 119.800 -0.032 0.000 2.224 85 Q HA -0.248 4.239 4.340 -0.046 -0.174 0.203 85 Q C 0.724 176.680 176.000 -0.073 0.000 0.970 85 Q CA 2.363 58.136 55.803 -0.049 0.000 0.865 85 Q CB -0.190 28.516 28.738 -0.054 0.000 0.922 85 Q HN -0.164 7.981 8.270 -0.042 0.100 0.445 86 L N -2.072 119.097 121.223 -0.089 0.000 2.168 86 L HA -0.043 4.203 4.340 -0.157 0.000 0.203 86 L C 0.589 177.274 176.870 -0.308 0.000 1.078 86 L CA 1.979 56.722 54.840 -0.161 0.000 0.780 86 L CB 0.600 42.601 42.059 -0.096 0.000 0.939 86 L HN -0.599 7.442 8.230 -0.062 0.152 0.451 87 A N -2.027 120.668 122.820 -0.207 0.000 1.862 87 A HA -0.101 4.009 4.320 -0.350 0.000 0.211 87 A C 1.302 178.828 177.584 -0.097 0.000 1.220 87 A CA 2.174 54.073 52.037 -0.231 0.000 0.616 87 A CB -0.008 18.848 19.000 -0.240 0.000 0.878 87 A HN 0.102 8.179 8.150 -0.123 0.000 0.453 88 E N -0.256 120.031 120.200 0.144 0.000 2.355 88 E HA -0.455 4.179 4.350 0.474 0.000 0.209 88 E C 1.016 177.719 176.600 0.172 0.000 1.050 88 E CA 2.389 59.006 56.400 0.360 0.000 0.843 88 E CB -0.899 29.060 29.700 0.433 0.000 0.742 88 E HN -0.070 8.331 8.360 0.210 0.085 0.489 89 K N -1.707 118.662 120.400 -0.052 0.000 1.997 89 K HA -0.175 4.141 4.320 -0.006 0.000 0.219 89 K C 1.142 177.733 176.600 -0.015 0.000 1.023 89 K CA 2.309 58.535 56.287 -0.101 0.000 1.003 89 K CB 0.536 32.850 32.500 -0.310 0.000 0.842 89 K HN -0.287 7.800 8.250 -0.150 0.074 0.445 90 F N -7.274 112.744 119.950 0.114 0.000 2.678 90 F HA 0.221 4.879 4.527 0.218 0.000 0.305 90 F C 0.075 175.968 175.800 0.154 0.000 1.090 90 F CA -1.539 56.551 58.000 0.151 0.000 1.272 90 F CB 0.170 39.217 39.000 0.079 0.000 1.060 90 F HN 0.096 7.606 8.300 -1.317 0.000 0.576 91 S N 0.870 116.443 115.700 -0.212 0.000 2.341 91 S HA -0.190 4.349 4.470 0.115 0.000 0.204 91 S C 0.201 174.810 174.600 0.014 0.000 1.038 91 S CA 2.107 60.272 58.200 -0.059 0.000 1.013 91 S CB 0.671 63.722 63.200 -0.247 0.000 0.994 91 S HN -0.221 7.698 8.310 -0.557 0.057 0.430 92 V N -2.831 117.051 119.914 -0.052 0.000 3.276 92 V HA 0.160 4.209 4.120 -0.118 0.000 0.319 92 V C 0.794 176.756 176.094 -0.219 0.000 1.427 92 V CA -1.515 60.707 62.300 -0.130 0.000 1.102 92 V CB -0.717 31.023 31.823 -0.138 0.000 1.020 92 V HN -0.307 7.731 8.190 -0.077 0.105 0.456 93 Y N 1.713 121.960 120.300 -0.089 0.000 2.279 93 Y HA -0.559 3.975 4.550 -0.028 0.000 0.278 93 Y C -0.730 175.127 175.900 -0.073 0.000 1.243 93 Y CA 3.220 61.293 58.100 -0.046 0.000 1.223 93 Y CB -0.677 37.804 38.460 0.035 0.000 0.962 93 Y HN -0.738 7.568 8.280 0.144 0.061 0.543 94 D N -3.934 115.768 120.400 -1.164 0.000 2.355 94 D HA -0.135 3.933 4.640 -0.953 0.000 0.233 94 D C 2.242 178.291 176.300 -0.419 0.000 0.997 94 D CA 2.367 55.791 54.000 -0.960 0.000 0.920 94 D CB 0.041 40.298 40.800 -0.904 0.000 1.063 94 D HN 0.053 7.842 8.370 -0.862 0.065 0.465 95 Q N 0.044 119.647 119.800 -0.329 0.000 2.226 95 Q HA -0.188 4.103 4.340 -0.082 0.000 0.204 95 Q C 2.003 177.875 176.000 -0.215 0.000 0.975 95 Q CA 2.520 58.215 55.803 -0.180 0.000 0.866 95 Q CB 0.258 28.906 28.738 -0.150 0.000 0.915 95 Q HN 0.161 8.223 8.270 -0.346 0.000 0.440 96 L N -3.497 117.412 121.223 -0.524 0.000 2.682 96 L HA 0.029 3.919 4.340 -0.750 0.000 0.240 96 L C 0.690 177.236 176.870 -0.540 0.000 1.178 96 L CA 0.123 54.493 54.840 -0.783 0.000 0.970 96 L CB -1.907 39.365 42.059 -1.311 0.000 1.179 96 L HN 0.488 8.266 8.230 -0.510 0.146 0.435 97 K N 1.264 121.558 120.400 -0.175 0.000 2.001 97 K HA -0.154 4.176 4.320 0.017 0.000 0.208 97 K C -0.545 176.114 176.600 0.097 0.000 1.048 97 K CA 5.175 61.452 56.287 -0.016 0.000 0.932 97 K CB -1.778 30.721 32.500 -0.001 0.000 0.715 97 K HN -0.355 7.693 8.250 -0.127 0.126 0.437 98 P HA -0.117 4.483 4.420 0.136 -0.098 0.215 98 P C 0.978 178.421 177.300 0.238 0.000 1.157 98 P CA 2.335 65.518 63.100 0.138 0.000 0.859 98 P CB -0.300 31.439 31.700 0.066 0.000 0.786 99 L N -2.662 118.689 121.223 0.214 0.000 2.127 99 L HA -0.270 4.229 4.340 0.265 0.000 0.211 99 L C 0.608 177.742 176.870 0.440 0.000 1.089 99 L CA 2.514 57.513 54.840 0.265 0.000 0.757 99 L CB -0.674 41.694 42.059 0.514 0.000 0.899 99 L HN -0.148 8.198 8.230 0.194 0.000 0.434 100 F N -3.861 116.179 119.950 0.150 0.000 2.512 100 F HA -0.045 4.524 4.527 0.069 0.000 0.296 100 F C 1.391 177.283 175.800 0.152 0.000 1.110 100 F CA 0.079 58.147 58.000 0.113 0.000 1.446 100 F CB -0.248 38.815 39.000 0.105 0.000 1.092 100 F HN -0.535 7.834 8.300 0.292 0.105 0.554 101 D N -1.209 119.416 120.400 0.376 0.000 2.120 101 D HA -0.166 4.613 4.640 0.231 0.000 0.202 101 D C 0.162 176.658 176.300 0.328 0.000 0.972 101 D CA 1.913 56.075 54.000 0.271 0.000 0.837 101 D CB 0.710 41.624 40.800 0.190 0.000 0.989 101 D HN -0.937 7.488 8.370 0.357 0.159 0.469 102 F N -0.322 119.746 119.950 0.197 0.000 1.431 102 F HA -0.391 4.322 4.527 0.310 0.000 0.102 102 F C -1.559 174.303 175.800 0.103 0.000 0.200 102 F CA 0.696 58.825 58.000 0.214 0.000 0.352 102 F CB 0.833 39.948 39.000 0.192 0.000 0.723 102 F HN -0.263 8.302 8.300 0.442 0.000 0.656 103 T N 6.073 119.936 114.554 -1.152 0.000 3.176 103 T HA -0.083 4.044 4.350 -0.371 0.000 0.301 103 T C -1.207 173.012 174.700 -0.801 0.000 1.115 103 T CA 0.536 62.177 62.100 -0.764 0.000 1.027 103 T CB -0.767 67.729 68.868 -0.620 0.000 1.063 103 T HN -0.068 7.237 8.240 -1.560 0.000 0.669 104 Q N 5.294 124.967 119.800 -0.211 0.000 2.322 104 Q HA 0.082 4.607 4.340 0.308 0.000 0.256 104 Q C -0.396 175.621 176.000 0.028 0.000 0.960 104 Q CA -0.877 55.002 55.803 0.128 0.000 0.934 104 Q CB 0.790 29.702 28.738 0.291 0.000 1.200 104 Q HN -0.322 7.900 8.270 -0.080 0.000 0.435 105 T N 5.077 119.646 114.554 0.025 0.000 2.882 105 T HA 0.125 4.464 4.350 -0.018 0.000 0.287 105 T C 0.712 175.424 174.700 0.021 0.000 1.014 105 T CA -0.784 61.317 62.100 0.002 0.000 1.049 105 T CB 0.995 69.860 68.868 -0.005 0.000 1.001 105 T HN 0.158 8.432 8.240 0.057 0.000 0.525 106 D N 0.130 120.536 120.400 0.009 0.000 2.417 106 D HA -0.293 4.356 4.640 0.015 0.000 0.253 106 D C 0.599 176.907 176.300 0.013 0.000 1.171 106 D CA 0.168 54.175 54.000 0.011 0.000 0.984 106 D CB -2.171 38.631 40.800 0.004 0.000 0.893 106 D HN 0.385 8.755 8.370 0.000 0.000 0.516 107 G N -1.847 106.965 108.800 0.020 0.000 2.141 107 G HA2 -0.434 3.542 3.960 0.026 0.000 0.195 107 G HA3 -0.434 3.535 3.960 0.014 0.000 0.195 107 G C -0.495 174.413 174.900 0.014 0.000 1.012 107 G CA -0.193 44.918 45.100 0.019 0.000 0.696 107 G HN 0.078 8.157 8.290 0.026 0.227 0.508 108 S N 0.382 116.089 115.700 0.012 0.000 2.624 108 S HA 0.064 4.536 4.470 0.005 0.000 0.263 108 S C 0.237 174.843 174.600 0.009 0.000 1.287 108 S CA -0.165 58.039 58.200 0.006 0.000 0.990 108 S CB 1.154 64.353 63.200 -0.001 0.000 0.950 108 S HN -0.396 7.971 8.310 0.013 -0.049 0.561 109 A N 1.579 124.403 122.820 0.007 0.000 2.715 109 A HA -0.137 4.189 4.320 0.010 0.000 0.255 109 A C -0.671 176.921 177.584 0.014 0.000 1.299 109 A CA 0.535 52.577 52.037 0.009 0.000 1.119 109 A CB 0.160 19.164 19.000 0.006 0.000 1.104 109 A HN 0.093 8.245 8.150 0.004 0.000 0.536 110 S N 1.143 116.853 115.700 0.018 0.000 2.429 110 S HA -0.002 4.487 4.470 0.032 0.000 0.292 110 S C -1.456 173.157 174.600 0.022 0.000 1.183 110 S CA -1.428 56.787 58.200 0.025 0.000 1.088 110 S CB 0.084 63.299 63.200 0.026 0.000 1.018 110 S HN -0.049 8.271 8.310 0.016 0.000 0.511 111 P HA 0.174 4.587 4.420 -0.011 0.000 0.271 111 P C -2.140 175.164 177.300 0.006 0.000 1.218 111 P CA -1.365 61.735 63.100 -0.000 0.000 0.780 111 P CB -0.664 31.022 31.700 -0.023 0.000 0.901 112 P HA 0.121 4.550 4.420 0.015 0.000 0.271 112 P C -1.575 175.711 177.300 -0.023 0.000 1.220 112 P CA -1.262 61.834 63.100 -0.006 0.000 0.768 112 P CB -0.562 31.128 31.700 -0.017 0.000 0.848 113 P HA -0.125 4.323 4.420 0.046 0.000 0.248 113 P C -0.995 176.236 177.300 -0.115 0.000 1.331 113 P CA -0.149 62.953 63.100 0.003 0.000 0.699 113 P CB 0.561 32.300 31.700 0.065 0.000 1.196 114 A N -2.849 119.868 122.820 -0.173 0.000 2.582 114 A HA -0.202 3.917 4.320 -0.652 -0.191 0.248 114 A C -1.645 175.782 177.584 -0.262 0.000 1.127 114 A CA -0.566 51.224 52.037 -0.412 0.000 0.822 114 A CB -0.503 18.278 19.000 -0.365 0.000 1.069 114 A HN 0.004 8.105 8.150 -0.081 0.000 0.522 115 P HA -0.072 4.264 4.420 -0.141 0.000 0.262 115 P C -0.692 176.592 177.300 -0.027 0.000 1.199 115 P CA -0.326 62.686 63.100 -0.146 0.000 0.763 115 P CB 0.170 31.793 31.700 -0.129 0.000 0.790 116 K N 5.366 125.761 120.400 -0.009 0.000 2.504 116 K HA -0.278 4.079 4.320 0.061 0.000 0.278 116 K C -0.925 175.738 176.600 0.104 0.000 1.025 116 K CA 1.040 57.353 56.287 0.043 0.000 1.093 116 K CB 0.117 32.623 32.500 0.010 0.000 0.873 116 K HN 0.165 8.393 8.250 -0.038 0.000 0.483 117 H N 6.859 125.946 119.070 0.030 0.000 2.658 117 H HA 0.158 4.747 4.556 0.056 0.000 0.337 117 H C -1.342 174.003 175.328 0.027 0.000 1.009 117 H CA -0.911 55.162 56.048 0.042 0.000 1.231 117 H CB 1.362 31.151 29.762 0.044 0.000 1.508 117 H HN 0.004 8.406 8.280 0.203 0.000 0.517 118 H N 7.207 125.903 119.070 -0.624 0.000 2.767 118 H HA -0.002 4.215 4.556 -0.566 0.000 0.316 118 H C -0.825 173.952 175.328 -0.918 0.000 1.059 118 H CA -0.747 54.894 56.048 -0.677 0.000 1.461 118 H CB 0.776 30.285 29.762 -0.421 0.000 1.475 118 H HN 0.135 8.354 8.280 -0.100 0.000 0.531 119 H N 2.910 121.472 119.070 -0.848 0.000 2.836 119 H HA -0.135 4.172 4.556 -0.414 0.000 0.368 119 H C -0.506 174.419 175.328 -0.671 0.000 1.164 119 H CA -1.240 54.468 56.048 -0.567 0.000 1.425 119 H CB 0.007 29.669 29.762 -0.166 0.000 1.414 119 H HN -0.030 7.756 8.280 -0.824 0.000 0.614 120 A N 0.192 122.969 122.820 -0.072 0.000 2.704 120 A HA -0.321 3.982 4.320 -0.028 0.000 0.238 120 A C -0.106 177.633 177.584 0.258 0.000 1.231 120 A CA 1.309 53.366 52.037 0.033 0.000 1.004 120 A CB 0.226 19.277 19.000 0.085 0.000 1.067 120 A HN 0.185 8.357 8.150 0.037 0.000 0.523 121 S N -0.387 115.469 115.700 0.259 0.000 2.474 121 S HA -0.028 4.642 4.470 0.334 0.000 0.321 121 S C -0.174 174.518 174.600 0.154 0.000 1.080 121 S CA -0.255 58.102 58.200 0.263 0.000 1.106 121 S CB 0.417 63.745 63.200 0.212 0.000 0.984 121 S HN -0.141 8.283 8.310 0.189 0.000 0.464 122 K N 8.537 129.021 120.400 0.140 0.000 2.356 122 K HA 0.250 4.609 4.320 0.065 0.000 0.243 122 K C -0.866 175.771 176.600 0.062 0.000 1.072 122 K CA -0.471 55.863 56.287 0.078 0.000 1.014 122 K CB 0.018 32.550 32.500 0.053 0.000 1.523 122 K HN 0.453 8.815 8.250 0.188 0.000 0.455 123 V N 2.523 122.468 119.914 0.051 0.000 2.293 123 V HA 0.225 4.366 4.120 0.036 0.000 0.275 123 V C -0.415 175.694 176.094 0.026 0.000 1.021 123 V CA -0.592 61.730 62.300 0.036 0.000 0.815 123 V CB 0.397 32.239 31.823 0.032 0.000 1.025 123 V HN 0.159 8.381 8.190 0.052 0.000 0.448 124 D N 0.000 120.413 120.400 0.022 0.000 6.856 124 D HA 0.000 4.650 4.640 0.016 0.000 0.175 124 D CA 0.000 54.010 54.000 0.016 0.000 0.868 124 D CB 0.000 40.808 40.800 0.014 0.000 0.688 124 D HN 0.000 8.384 8.370 0.023 0.000 0.683