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 2k06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSEAPKKRWY VVQAFSGFEG RVATSLREHI KLHNMEDLFG EVMVPTEEVV DATA SEQUENCE EIRGGQRRKS ERKFFPGYVL VQMVMNDASW HLVRSVPRVM GFIGGTSDRP DATA SEQUENCE APISDKEVDA IMNRLQQVGD KPR 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 0.057 115.755 115.700 -0.004 0.000 2.383 2 S HA -0.158 4.310 4.470 -0.003 0.000 0.229 2 S C 0.276 174.874 174.600 -0.005 0.000 1.030 2 S CA 1.533 59.730 58.200 -0.004 0.000 1.002 2 S CB 0.292 63.489 63.200 -0.005 0.000 0.829 2 S HN 0.133 8.441 8.310 -0.004 0.000 0.467 3 E N 0.656 120.852 120.200 -0.006 0.000 2.195 3 E HA 0.101 4.448 4.350 -0.006 0.000 0.271 3 E C -1.612 174.984 176.600 -0.008 0.000 0.923 3 E CA -0.950 55.446 56.400 -0.007 0.000 0.790 3 E CB 1.399 31.095 29.700 -0.008 0.000 1.155 3 E HN -0.614 7.728 8.360 -0.007 0.013 0.402 4 A N 5.132 127.947 122.820 -0.007 0.000 2.546 4 A HA 0.080 4.396 4.320 -0.008 0.000 0.243 4 A C -1.052 176.525 177.584 -0.012 0.000 1.063 4 A CA -0.995 51.037 52.037 -0.008 0.000 0.757 4 A CB -0.642 18.354 19.000 -0.006 0.000 0.991 4 A HN 0.185 8.331 8.150 -0.006 0.000 0.503 5 P HA 0.019 4.426 4.420 -0.023 0.000 0.275 5 P C -1.743 175.539 177.300 -0.030 0.000 1.227 5 P CA -0.200 62.886 63.100 -0.023 0.000 0.781 5 P CB 0.904 32.589 31.700 -0.026 0.000 0.906 6 K N 3.069 123.446 120.400 -0.037 0.000 2.323 6 K HA 0.169 4.465 4.320 -0.040 0.000 0.259 6 K C -0.803 175.749 176.600 -0.081 0.000 0.947 6 K CA -0.796 55.464 56.287 -0.046 0.000 0.819 6 K CB 1.249 33.730 32.500 -0.032 0.000 1.109 6 K HN 0.171 8.400 8.250 -0.035 0.000 0.429 7 K N 4.757 125.090 120.400 -0.111 0.000 2.156 7 K HA 0.103 4.296 4.320 -0.212 0.000 0.271 7 K C -0.596 175.842 176.600 -0.270 0.000 0.995 7 K CA -0.353 55.809 56.287 -0.209 0.000 0.890 7 K CB 0.931 33.288 32.500 -0.238 0.000 1.073 7 K HN 0.267 8.466 8.250 -0.085 0.000 0.454 8 R N 2.394 122.645 120.500 -0.416 0.000 2.803 8 R HA 0.287 4.468 4.340 -0.266 0.000 0.276 8 R C -1.713 174.076 176.300 -0.851 0.000 0.978 8 R CA -1.554 54.246 56.100 -0.500 0.000 0.939 8 R CB 3.603 33.629 30.300 -0.458 0.000 1.179 8 R HN -0.258 7.751 8.270 -0.434 0.000 0.472 9 W N 0.325 121.307 121.300 -0.530 0.000 2.390 9 W HA 0.106 4.697 4.660 -0.344 -0.137 0.312 9 W C -0.760 175.483 176.519 -0.461 0.000 1.123 9 W CA -0.182 56.924 57.345 -0.398 0.000 1.202 9 W CB 1.372 30.743 29.460 -0.148 0.000 1.251 9 W HN 0.623 8.758 8.180 -0.074 0.000 0.511 10 Y N -0.047 120.421 120.300 0.280 0.000 2.485 10 Y HA 0.233 4.896 4.550 0.189 0.000 0.345 10 Y C -0.673 175.413 175.900 0.310 0.000 0.998 10 Y CA -1.597 56.648 58.100 0.241 0.000 1.059 10 Y CB 3.041 41.604 38.460 0.171 0.000 1.234 10 Y HN 1.001 9.248 8.280 0.141 0.117 0.461 11 V N 0.684 120.865 119.914 0.445 0.000 2.539 11 V HA 0.559 4.978 4.120 0.182 -0.190 0.292 11 V C -0.590 175.551 176.094 0.078 0.000 1.045 11 V CA -0.414 61.999 62.300 0.189 0.000 0.945 11 V CB 1.456 33.288 31.823 0.015 0.000 0.993 11 V HN 0.688 9.160 8.190 0.471 0.000 0.464 12 V N 5.276 125.113 119.914 -0.129 0.000 2.495 12 V HA 0.266 4.001 4.120 -0.641 0.000 0.298 12 V C -1.894 173.962 176.094 -0.397 0.000 1.031 12 V CA -1.657 60.422 62.300 -0.369 0.000 0.871 12 V CB 2.397 34.066 31.823 -0.257 0.000 0.988 12 V HN 0.930 8.960 8.190 -0.079 0.114 0.432 13 Q N 7.657 127.190 119.800 -0.445 0.000 2.278 13 Q HA 0.751 5.093 4.340 -0.332 -0.202 0.257 13 Q C -1.686 174.139 176.000 -0.292 0.000 0.928 13 Q CA -1.628 53.968 55.803 -0.346 0.000 0.932 13 Q CB 2.560 31.121 28.738 -0.295 0.000 1.221 13 Q HN 0.294 8.252 8.270 -0.520 0.000 0.434 14 A N 5.405 128.105 122.820 -0.200 0.000 2.566 14 A HA 0.397 4.518 4.320 -0.332 0.000 0.292 14 A C -1.775 175.706 177.584 -0.172 0.000 1.112 14 A CA -1.570 50.348 52.037 -0.198 0.000 0.707 14 A CB 3.498 22.482 19.000 -0.026 0.000 1.302 14 A HN 0.387 8.373 8.150 -0.101 0.104 0.409 15 F N -0.458 119.545 119.950 0.087 0.000 2.506 15 F HA 0.043 4.638 4.527 0.113 0.000 0.351 15 F C 0.684 176.598 175.800 0.189 0.000 1.136 15 F CA 0.382 58.467 58.000 0.141 0.000 1.298 15 F CB 0.887 39.980 39.000 0.154 0.000 1.145 15 F HN 0.092 8.460 8.300 0.114 0.000 0.593 16 S N 2.677 118.571 115.700 0.324 0.000 2.572 16 S HA -0.149 4.410 4.470 0.147 0.000 0.279 16 S C 1.074 175.759 174.600 0.141 0.000 1.341 16 S CA 0.468 58.782 58.200 0.188 0.000 1.043 16 S CB 0.365 63.645 63.200 0.133 0.000 0.887 16 S HN 0.171 8.677 8.310 0.327 0.000 0.516 17 G N 3.431 112.220 108.800 -0.019 0.000 2.336 17 G HA2 -0.341 3.471 3.960 -0.245 0.000 0.233 17 G HA3 -0.341 3.385 3.960 -0.390 0.000 0.233 17 G C -0.148 174.467 174.900 -0.476 0.000 1.053 17 G CA 0.734 45.663 45.100 -0.286 0.000 0.625 17 G HN 0.740 9.027 8.290 -0.004 0.000 0.511 18 F N 0.490 120.481 119.950 0.068 0.000 2.678 18 F HA 0.265 4.813 4.527 0.035 0.000 0.305 18 F C 0.338 176.172 175.800 0.057 0.000 1.090 18 F CA -1.200 56.836 58.000 0.061 0.000 1.272 18 F CB 1.091 40.145 39.000 0.089 0.000 1.060 18 F HN -0.761 7.575 8.300 0.248 0.112 0.576 19 E N 2.294 122.598 120.200 0.172 0.000 2.097 19 E HA -0.487 3.939 4.350 0.127 0.000 0.196 19 E C 1.843 178.489 176.600 0.078 0.000 1.000 19 E CA 3.984 60.453 56.400 0.115 0.000 0.804 19 E CB -0.255 29.495 29.700 0.083 0.000 0.740 19 E HN -0.257 8.128 8.360 0.136 0.056 0.454 20 G N -2.008 106.818 108.800 0.042 0.000 2.404 20 G HA2 -0.277 3.694 3.960 0.020 0.000 0.215 20 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.215 20 G C 0.990 175.917 174.900 0.046 0.000 1.174 20 G CA 1.374 46.487 45.100 0.022 0.000 0.780 20 G HN 0.365 8.659 8.290 0.019 0.008 0.537 21 R N 1.126 121.674 120.500 0.080 0.000 2.096 21 R HA -0.288 4.089 4.340 0.061 0.000 0.235 21 R C 1.970 178.325 176.300 0.093 0.000 1.127 21 R CA 2.420 58.580 56.100 0.099 0.000 0.968 21 R CB -0.132 30.278 30.300 0.184 0.000 0.861 21 R HN -0.237 8.086 8.270 0.088 0.000 0.440 22 V N -0.577 119.406 119.914 0.115 0.000 2.324 22 V HA -0.408 3.763 4.120 0.085 0.000 0.250 22 V C 1.868 177.989 176.094 0.046 0.000 1.060 22 V CA 3.763 66.111 62.300 0.081 0.000 1.042 22 V CB -0.803 31.064 31.823 0.073 0.000 0.650 22 V HN 0.486 8.659 8.190 0.151 0.108 0.450 23 A N -1.736 121.107 122.820 0.040 0.000 1.902 23 A HA -0.327 4.002 4.320 0.015 0.000 0.217 23 A C 2.168 179.748 177.584 -0.006 0.000 1.181 23 A CA 3.365 55.414 52.037 0.020 0.000 0.623 23 A CB -0.717 18.304 19.000 0.034 0.000 0.818 23 A HN -0.466 7.713 8.150 0.051 0.002 0.443 24 T N 0.405 114.959 114.554 0.000 0.000 2.788 24 T HA -0.427 3.901 4.350 -0.037 0.000 0.268 24 T C 2.253 176.919 174.700 -0.056 0.000 1.044 24 T CA 4.614 66.699 62.100 -0.026 0.000 1.139 24 T CB -0.518 68.341 68.868 -0.013 0.000 0.867 24 T HN -0.572 7.599 8.240 0.018 0.080 0.454 25 S N 2.728 118.417 115.700 -0.018 0.000 2.383 25 S HA -0.327 4.036 4.470 -0.178 0.000 0.229 25 S C 1.793 176.388 174.600 -0.008 0.000 1.030 25 S CA 4.209 62.389 58.200 -0.033 0.000 1.002 25 S CB -0.428 62.880 63.200 0.180 0.000 0.829 25 S HN -0.160 8.069 8.310 0.019 0.092 0.467 26 L N -0.072 121.166 121.223 0.025 0.000 2.012 26 L HA -0.466 3.903 4.340 0.049 0.000 0.210 26 L C 1.660 178.410 176.870 -0.201 0.000 1.073 26 L CA 3.915 58.704 54.840 -0.085 0.000 0.748 26 L CB -0.625 41.293 42.059 -0.234 0.000 0.891 26 L HN -0.493 7.645 8.230 0.009 0.097 0.431 27 R N -1.059 119.331 120.500 -0.183 0.000 2.091 27 R HA -0.447 3.781 4.340 -0.186 0.000 0.238 27 R C 2.257 178.463 176.300 -0.157 0.000 1.136 27 R CA 3.447 59.449 56.100 -0.163 0.000 0.959 27 R CB -0.620 29.614 30.300 -0.110 0.000 0.856 27 R HN -0.313 7.871 8.270 -0.142 0.000 0.437 28 E N -0.635 119.433 120.200 -0.220 0.000 2.015 28 E HA -0.421 3.817 4.350 -0.186 0.000 0.191 28 E C 2.093 178.544 176.600 -0.250 0.000 0.991 28 E CA 3.592 59.824 56.400 -0.280 0.000 0.802 28 E CB -0.057 29.387 29.700 -0.426 0.000 0.759 28 E HN -0.581 7.554 8.360 -0.231 0.087 0.447 29 H N -0.633 118.431 119.070 -0.010 0.000 2.319 29 H HA -0.228 4.414 4.556 0.143 0.000 0.299 29 H C 2.819 178.240 175.328 0.156 0.000 1.092 29 H CA 3.782 59.894 56.048 0.107 0.000 1.302 29 H CB -0.101 29.708 29.762 0.079 0.000 1.373 29 H HN 0.060 7.897 8.280 -0.739 0.000 0.497 30 I N -0.416 120.221 120.570 0.111 0.000 2.179 30 I HA -0.478 3.814 4.170 0.204 0.000 0.242 30 I C 2.240 178.402 176.117 0.076 0.000 1.088 30 I CA 4.294 65.636 61.300 0.070 0.000 1.357 30 I CB -0.378 37.493 38.000 -0.215 0.000 1.051 30 I HN 0.864 8.963 8.210 0.012 0.118 0.409 31 K N 0.680 121.077 120.400 -0.005 0.000 2.032 31 K HA -0.307 4.018 4.320 0.008 0.000 0.209 31 K C 3.028 179.617 176.600 -0.018 0.000 1.048 31 K CA 3.351 59.631 56.287 -0.012 0.000 0.927 31 K CB -0.131 32.340 32.500 -0.048 0.000 0.712 31 K HN 0.057 8.150 8.250 -0.053 0.125 0.441 32 L N -0.537 120.652 121.223 -0.057 0.000 2.017 32 L HA -0.329 3.937 4.340 -0.123 0.000 0.208 32 L C 2.004 178.759 176.870 -0.192 0.000 1.073 32 L CA 2.740 57.486 54.840 -0.156 0.000 0.745 32 L CB 0.021 41.928 42.059 -0.253 0.000 0.894 32 L HN 0.463 8.550 8.230 -0.052 0.111 0.432 33 H N -5.115 113.994 119.070 0.064 0.000 2.543 33 H HA 0.018 4.618 4.556 0.073 0.000 0.269 33 H C -0.216 175.161 175.328 0.081 0.000 1.005 33 H CA 0.246 56.343 56.048 0.083 0.000 1.146 33 H CB -0.190 29.641 29.762 0.115 0.000 1.353 33 H HN 0.059 8.277 8.280 0.078 0.109 0.595 34 N N -2.163 116.619 118.700 0.136 0.000 2.725 34 N HA -0.341 4.436 4.740 0.083 0.014 0.251 34 N C -0.702 174.904 175.510 0.159 0.000 1.031 34 N CA 0.920 54.037 53.050 0.113 0.000 0.720 34 N CB -1.421 37.116 38.487 0.084 0.000 0.930 34 N HN 0.021 8.220 8.380 0.085 0.233 0.543 35 M N -2.852 116.877 119.600 0.215 0.000 2.428 35 M HA -0.008 4.611 4.480 0.232 0.000 0.239 35 M C 0.436 176.952 176.300 0.361 0.000 1.121 35 M CA 0.178 55.656 55.300 0.297 0.000 1.019 35 M CB 0.262 33.122 32.600 0.432 0.000 1.485 35 M HN 0.449 8.719 8.290 0.207 0.144 0.484 36 E N 0.198 120.536 120.200 0.231 0.000 2.130 36 E HA -0.453 4.054 4.350 0.261 0.000 0.196 36 E C 0.721 177.433 176.600 0.186 0.000 0.998 36 E CA 2.855 59.379 56.400 0.207 0.000 0.806 36 E CB -0.633 29.128 29.700 0.101 0.000 0.738 36 E HN 0.064 8.451 8.360 0.164 0.071 0.459 37 D N -2.600 117.879 120.400 0.132 0.000 2.133 37 D HA -0.186 4.490 4.640 0.059 0.000 0.195 37 D C 1.667 177.997 176.300 0.051 0.000 0.997 37 D CA 2.053 56.098 54.000 0.076 0.000 0.840 37 D CB -0.303 40.531 40.800 0.058 0.000 0.947 37 D HN 0.006 8.439 8.370 0.130 0.015 0.452 38 L N -3.268 117.992 121.223 0.061 0.000 2.044 38 L HA -0.152 4.135 4.340 -0.089 0.000 0.205 38 L C 0.817 177.586 176.870 -0.170 0.000 1.075 38 L CA 2.078 56.867 54.840 -0.085 0.000 0.747 38 L CB 0.566 42.528 42.059 -0.162 0.000 0.903 38 L HN -0.643 7.558 8.230 0.129 0.107 0.435 39 F N -2.957 116.994 119.950 0.002 0.000 2.495 39 F HA -0.137 4.533 4.527 -0.046 -0.171 0.365 39 F C 0.931 176.692 175.800 -0.065 0.000 1.090 39 F CA 1.597 59.581 58.000 -0.026 0.000 1.235 39 F CB -0.042 38.967 39.000 0.015 0.000 1.119 39 F HN -0.665 7.858 8.300 0.371 0.000 0.562 40 G N 3.036 111.832 108.800 -0.007 0.000 2.808 40 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.210 40 G HA3 -0.012 3.857 3.960 -0.151 0.000 0.210 40 G C -1.258 173.634 174.900 -0.013 0.000 1.177 40 G CA 0.381 45.448 45.100 -0.055 0.000 0.853 40 G HN 0.571 8.691 8.290 -0.105 0.107 0.625 41 E N 0.635 120.786 120.200 -0.081 0.000 2.281 41 E HA 0.216 4.630 4.350 0.107 0.000 0.266 41 E C -1.450 175.254 176.600 0.172 0.000 0.893 41 E CA -1.082 55.366 56.400 0.081 0.000 0.798 41 E CB 1.925 31.742 29.700 0.195 0.000 1.245 41 E HN -0.492 7.698 8.360 -0.284 0.000 0.410 42 V N 6.626 126.667 119.914 0.210 0.000 2.686 42 V HA 0.109 4.431 4.120 0.336 0.000 0.295 42 V C -0.985 175.282 176.094 0.288 0.000 1.057 42 V CA -1.216 61.245 62.300 0.269 0.000 1.012 42 V CB 1.345 33.275 31.823 0.179 0.000 1.006 42 V HN 0.384 8.671 8.190 0.162 0.000 0.477 43 M N 8.035 127.823 119.600 0.314 0.000 2.508 43 M HA 0.274 4.864 4.480 0.183 0.000 0.327 43 M C -1.605 174.789 176.300 0.157 0.000 1.160 43 M CA -0.557 54.873 55.300 0.216 0.000 0.980 43 M CB 2.549 35.263 32.600 0.190 0.000 1.693 43 M HN 0.937 9.342 8.290 0.360 0.101 0.452 44 V N 2.354 122.333 119.914 0.108 0.000 2.439 44 V HA 0.286 4.460 4.120 0.091 0.000 0.277 44 V C -1.664 174.450 176.094 0.034 0.000 1.008 44 V CA -2.657 59.686 62.300 0.072 0.000 0.846 44 V CB 1.430 33.277 31.823 0.041 0.000 1.031 44 V HN 0.322 8.568 8.190 0.095 0.000 0.441 45 P HA 0.041 4.439 4.420 -0.037 0.000 0.242 45 P C -1.216 175.967 177.300 -0.194 0.000 1.197 45 P CA 0.630 63.705 63.100 -0.042 0.000 0.765 45 P CB 0.481 32.212 31.700 0.052 0.000 0.936 46 T N -1.745 112.730 114.554 -0.132 0.000 2.908 46 T HA 0.107 4.268 4.350 -0.314 0.000 0.290 46 T C -1.430 173.181 174.700 -0.148 0.000 1.034 46 T CA -2.072 59.913 62.100 -0.191 0.000 1.010 46 T CB 1.869 70.663 68.868 -0.124 0.000 1.068 46 T HN -0.796 7.327 8.240 -0.055 0.084 0.481 47 E N 4.506 124.600 120.200 -0.176 0.000 2.214 47 E HA 0.246 4.537 4.350 -0.098 0.000 0.274 47 E C 0.115 176.652 176.600 -0.105 0.000 0.977 47 E CA -1.020 55.303 56.400 -0.127 0.000 0.827 47 E CB 1.389 31.005 29.700 -0.140 0.000 1.130 47 E HN 0.195 8.417 8.360 -0.229 0.000 0.394 48 E N 0.693 120.846 120.200 -0.078 0.000 2.204 48 E HA -0.241 4.063 4.350 -0.077 0.000 0.195 48 E C 0.182 176.730 176.600 -0.086 0.000 0.990 48 E CA 1.704 58.060 56.400 -0.073 0.000 0.821 48 E CB 0.174 29.844 29.700 -0.050 0.000 0.750 48 E HN 0.256 8.576 8.360 -0.066 0.000 0.477 49 V N -7.337 112.527 119.914 -0.083 0.000 3.158 49 V HA 0.312 4.382 4.120 -0.083 0.000 0.315 49 V C -1.258 174.781 176.094 -0.091 0.000 1.148 49 V CA -2.042 60.210 62.300 -0.080 0.000 1.042 49 V CB 2.808 34.595 31.823 -0.061 0.000 1.101 49 V HN -0.849 7.265 8.190 -0.081 0.028 0.448 50 V N -4.147 115.720 119.914 -0.079 0.000 2.919 50 V HA 0.441 4.500 4.120 -0.102 0.000 0.316 50 V C -0.813 175.247 176.094 -0.057 0.000 1.077 50 V CA -1.419 60.834 62.300 -0.079 0.000 0.977 50 V CB 2.244 34.026 31.823 -0.068 0.000 1.039 50 V HN -0.162 7.987 8.190 -0.068 0.000 0.441 51 E N 2.675 122.844 120.200 -0.051 0.000 2.266 51 E HA 0.133 4.464 4.350 -0.032 0.000 0.277 51 E C 0.134 176.723 176.600 -0.018 0.000 1.018 51 E CA -0.672 55.709 56.400 -0.031 0.000 0.840 51 E CB 1.358 31.043 29.700 -0.024 0.000 1.082 51 E HN -0.033 8.291 8.360 -0.060 0.000 0.395 52 I N 2.921 123.482 120.570 -0.014 0.000 2.264 52 I HA -0.282 3.882 4.170 -0.011 0.000 0.248 52 I C 0.433 176.549 176.117 -0.001 0.000 1.111 52 I CA 1.042 62.337 61.300 -0.009 0.000 1.382 52 I CB 0.232 38.227 38.000 -0.008 0.000 1.060 52 I HN 0.265 8.466 8.210 -0.016 0.000 0.418 53 R N 1.142 121.643 120.500 0.002 0.000 2.698 53 R HA -0.152 4.192 4.340 0.007 0.000 0.266 53 R C -0.293 176.018 176.300 0.019 0.000 1.026 53 R CA 0.850 56.956 56.100 0.010 0.000 1.102 53 R CB 0.726 31.034 30.300 0.014 0.000 0.978 53 R HN -0.369 7.893 8.270 -0.000 0.008 0.436 54 G N 2.554 111.365 108.800 0.019 0.000 2.788 54 G HA2 0.146 4.131 3.960 0.043 0.000 0.293 54 G HA3 0.146 4.118 3.960 0.020 0.000 0.293 54 G C -1.343 173.569 174.900 0.020 0.000 1.392 54 G CA -0.770 44.346 45.100 0.027 0.000 0.810 54 G HN -0.081 8.218 8.290 0.014 0.000 0.508 55 G N -2.496 106.314 108.800 0.017 0.000 2.391 55 G HA2 0.010 3.968 3.960 -0.004 0.000 0.234 55 G HA3 0.010 3.968 3.960 -0.004 0.000 0.234 55 G C 0.391 175.291 174.900 -0.001 0.000 1.284 55 G CA -0.228 44.873 45.100 0.001 0.000 0.873 55 G HN -0.113 8.191 8.290 0.023 0.000 0.549 56 Q N 1.047 120.843 119.800 -0.005 0.000 2.124 56 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 56 Q C 0.271 176.268 176.000 -0.005 0.000 0.977 56 Q CA 1.663 57.463 55.803 -0.005 0.000 0.850 56 Q CB 0.293 29.027 28.738 -0.007 0.000 0.901 56 Q HN 0.320 8.584 8.270 -0.009 0.000 0.429 57 R N -1.348 119.148 120.500 -0.007 0.000 2.750 57 R HA 0.240 4.578 4.340 -0.004 0.000 0.281 57 R C 0.774 177.071 176.300 -0.006 0.000 0.972 57 R CA -1.100 54.996 56.100 -0.006 0.000 0.912 57 R CB 2.398 32.694 30.300 -0.008 0.000 1.187 57 R HN -0.419 7.834 8.270 -0.010 0.011 0.464 58 R N 4.144 124.641 120.500 -0.004 0.000 2.096 58 R HA -0.353 3.986 4.340 -0.001 0.000 0.235 58 R C 1.155 177.452 176.300 -0.005 0.000 1.127 58 R CA 3.044 59.143 56.100 -0.002 0.000 0.968 58 R CB 0.088 30.388 30.300 -0.001 0.000 0.861 58 R HN 0.615 8.883 8.270 -0.003 0.000 0.440 59 K N -2.521 117.876 120.400 -0.006 0.000 2.147 59 K HA -0.180 4.137 4.320 -0.006 0.000 0.205 59 K C 0.786 177.378 176.600 -0.012 0.000 1.049 59 K CA 1.062 57.345 56.287 -0.008 0.000 0.936 59 K CB 0.082 32.577 32.500 -0.008 0.000 0.722 59 K HN -0.136 8.097 8.250 -0.006 0.013 0.446 60 S N 0.066 115.758 115.700 -0.015 0.000 2.569 60 S HA -0.203 4.252 4.470 -0.025 0.000 0.274 60 S C -0.696 173.888 174.600 -0.026 0.000 1.353 60 S CA 1.174 59.360 58.200 -0.023 0.000 1.023 60 S CB 0.938 64.123 63.200 -0.026 0.000 0.876 60 S HN -0.499 7.675 8.310 -0.012 0.128 0.540 61 E N 1.840 122.016 120.200 -0.039 0.000 2.316 61 E HA 0.195 4.529 4.350 -0.027 0.000 0.258 61 E C -0.072 176.482 176.600 -0.077 0.000 0.952 61 E CA -1.273 55.102 56.400 -0.042 0.000 0.818 61 E CB 1.651 31.329 29.700 -0.037 0.000 1.260 61 E HN 0.086 8.418 8.360 -0.045 0.000 0.416 62 R N 0.236 120.687 120.500 -0.081 0.000 2.514 62 R HA 0.264 4.448 4.340 -0.259 0.000 0.301 62 R C 0.286 176.455 176.300 -0.218 0.000 0.962 62 R CA -0.431 55.562 56.100 -0.177 0.000 0.882 62 R CB 0.914 31.181 30.300 -0.055 0.000 1.143 62 R HN 0.195 8.438 8.270 -0.045 0.000 0.452 63 K N 1.387 121.544 120.400 -0.406 0.000 2.444 63 K HA 0.023 4.283 4.320 -0.100 0.000 0.193 63 K C -0.387 176.098 176.600 -0.192 0.000 1.024 63 K CA 0.119 56.258 56.287 -0.245 0.000 1.077 63 K CB 0.326 32.685 32.500 -0.235 0.000 0.833 63 K HN 0.286 8.169 8.250 -0.613 0.000 0.517 64 F N -0.549 119.343 119.950 -0.096 0.000 2.459 64 F HA -0.145 4.037 4.527 -0.576 0.000 0.346 64 F C -0.576 175.086 175.800 -0.231 0.000 1.128 64 F CA -0.193 57.614 58.000 -0.322 0.000 1.268 64 F CB 0.606 39.447 39.000 -0.266 0.000 1.161 64 F HN -0.762 7.156 8.300 -0.496 0.084 0.583 65 F N -0.559 119.510 119.950 0.199 0.000 2.453 65 F HA 0.423 4.970 4.527 0.033 0.000 0.358 65 F C -2.070 173.783 175.800 0.088 0.000 1.129 65 F CA -4.665 53.376 58.000 0.068 0.000 1.200 65 F CB -0.938 38.057 39.000 -0.008 0.000 1.431 65 F HN -0.214 7.129 8.300 -1.596 0.000 0.503 66 P HA -0.047 4.563 4.420 0.066 -0.151 0.274 66 P C 0.338 177.751 177.300 0.189 0.000 1.231 66 P CA -0.674 62.488 63.100 0.103 0.000 0.790 66 P CB 0.626 32.358 31.700 0.052 0.000 0.951 67 G N 0.368 109.287 108.800 0.198 0.000 2.195 67 G HA2 -0.317 3.877 3.960 0.147 0.000 0.246 67 G HA3 -0.317 3.776 3.960 0.221 0.000 0.246 67 G C -1.094 174.025 174.900 0.365 0.000 0.984 67 G CA 0.293 45.527 45.100 0.224 0.000 0.633 67 G HN 0.413 9.132 8.290 0.155 -0.336 0.525 68 Y N 0.434 120.814 120.300 0.132 0.000 2.341 68 Y HA 0.627 5.361 4.550 0.077 -0.137 0.338 68 Y C -0.931 175.071 175.900 0.171 0.000 0.965 68 Y CA -0.557 57.628 58.100 0.142 0.000 1.108 68 Y CB 2.489 41.059 38.460 0.184 0.000 1.180 68 Y HN -0.940 7.530 8.280 0.455 0.083 0.458 69 V N 4.207 124.192 119.914 0.118 0.000 2.789 69 V HA 0.223 4.470 4.120 0.212 0.000 0.311 69 V C -1.453 174.740 176.094 0.165 0.000 1.073 69 V CA -2.420 59.971 62.300 0.152 0.000 0.921 69 V CB 3.646 35.528 31.823 0.099 0.000 1.009 69 V HN 0.547 8.698 8.190 -0.065 0.000 0.426 70 L N 5.521 126.881 121.223 0.229 0.000 2.307 70 L HA 0.535 5.213 4.340 0.308 -0.153 0.284 70 L C -0.971 176.194 176.870 0.491 0.000 1.023 70 L CA -0.385 54.646 54.840 0.319 0.000 0.810 70 L CB 1.625 43.804 42.059 0.200 0.000 1.231 70 L HN 0.414 8.779 8.230 0.225 0.000 0.423 71 V N 1.524 121.767 119.914 0.549 0.000 2.686 71 V HA 0.364 4.879 4.120 0.447 -0.128 0.306 71 V C -1.834 174.276 176.094 0.027 0.000 1.065 71 V CA -1.840 60.702 62.300 0.402 0.000 0.894 71 V CB 3.751 35.814 31.823 0.401 0.000 1.004 71 V HN 1.025 9.527 8.190 0.520 0.000 0.424 72 Q N 7.930 127.322 119.800 -0.681 0.000 2.279 72 Q HA 0.581 4.319 4.340 -1.292 -0.173 0.256 72 Q C -1.295 174.343 176.000 -0.604 0.000 0.937 72 Q CA -0.228 54.826 55.803 -1.249 0.000 0.933 72 Q CB 1.837 29.358 28.738 -2.028 0.000 1.189 72 Q HN 0.184 8.109 8.270 -0.575 0.000 0.417 73 M N 4.884 124.152 119.600 -0.554 0.000 2.853 73 M HA 0.474 4.971 4.480 -0.371 -0.240 0.273 73 M C -2.395 173.787 176.300 -0.196 0.000 1.128 73 M CA -0.544 54.520 55.300 -0.393 0.000 0.814 73 M CB 4.586 36.821 32.600 -0.610 0.000 1.667 73 M HN 1.063 8.920 8.290 -0.723 0.000 0.519 74 V N -1.076 118.759 119.914 -0.133 0.000 2.546 74 V HA 0.275 4.412 4.120 0.029 0.000 0.284 74 V C -1.516 174.622 176.094 0.073 0.000 1.050 74 V CA -0.861 61.439 62.300 -0.000 0.000 0.981 74 V CB 1.064 32.855 31.823 -0.053 0.000 0.990 74 V HN 0.017 8.081 8.190 -0.210 0.000 0.474 75 M N 7.797 127.473 119.600 0.127 0.000 2.194 75 M HA -0.073 4.254 4.480 -0.256 0.000 0.347 75 M C -1.249 174.995 176.300 -0.094 0.000 1.439 75 M CA 0.938 56.165 55.300 -0.122 0.000 1.131 75 M CB -0.071 32.392 32.600 -0.228 0.000 1.733 75 M HN -0.108 8.310 8.290 0.213 0.000 0.467 76 N N 6.450 125.103 118.700 -0.079 0.000 2.853 76 N HA 0.189 4.887 4.740 -0.069 0.000 0.258 76 N C -0.598 174.913 175.510 0.002 0.000 1.444 76 N CA -0.938 52.085 53.050 -0.045 0.000 0.837 76 N CB 1.875 40.349 38.487 -0.021 0.000 1.489 76 N HN -0.288 8.045 8.380 -0.078 0.000 0.529 77 D N -1.109 119.286 120.400 -0.007 0.000 2.178 77 D HA -0.183 4.468 4.640 0.018 0.000 0.202 77 D C 1.937 178.323 176.300 0.144 0.000 0.974 77 D CA 3.878 57.899 54.000 0.034 0.000 0.841 77 D CB -0.512 40.272 40.800 -0.027 0.000 0.953 77 D HN 0.362 8.714 8.370 -0.030 0.000 0.478 78 A N 0.200 123.080 122.820 0.101 0.000 1.825 78 A HA -0.245 4.153 4.320 0.129 0.000 0.214 78 A C 1.581 179.263 177.584 0.162 0.000 1.206 78 A CA 3.237 55.347 52.037 0.122 0.000 0.609 78 A CB -0.450 18.601 19.000 0.084 0.000 0.851 78 A HN 0.113 8.282 8.150 0.057 0.015 0.445 79 S N 0.393 116.172 115.700 0.132 0.000 2.369 79 S HA -0.388 4.218 4.470 0.228 0.000 0.225 79 S C 1.928 176.646 174.600 0.195 0.000 1.043 79 S CA 3.065 61.357 58.200 0.153 0.000 1.074 79 S CB -0.408 62.787 63.200 -0.009 0.000 0.962 79 S HN -0.424 8.120 8.310 0.089 -0.180 0.433 80 W N 2.784 124.076 121.300 -0.013 0.000 2.290 80 W HA -0.478 4.191 4.660 0.014 0.000 0.328 80 W C 1.219 177.797 176.519 0.099 0.000 1.272 80 W CA 5.403 62.749 57.345 0.001 0.000 1.262 80 W CB -0.145 29.254 29.460 -0.101 0.000 1.151 80 W HN -0.538 7.940 8.180 0.232 -0.159 0.473 81 H N -1.484 117.791 119.070 0.341 0.000 2.387 81 H HA -0.403 4.227 4.556 0.124 0.000 0.299 81 H C 2.362 177.650 175.328 -0.066 0.000 1.099 81 H CA 3.692 59.827 56.048 0.145 0.000 1.315 81 H CB 0.025 29.888 29.762 0.168 0.000 1.380 81 H HN -0.537 8.109 8.280 0.610 0.000 0.513 82 L N -0.303 120.879 121.223 -0.068 0.000 2.083 82 L HA -0.286 3.858 4.340 -0.327 0.000 0.209 82 L C 1.735 178.483 176.870 -0.205 0.000 1.083 82 L CA 2.678 57.410 54.840 -0.180 0.000 0.752 82 L CB -0.598 41.457 42.059 -0.008 0.000 0.899 82 L HN 0.275 8.361 8.230 0.107 0.208 0.433 83 V N -1.107 118.742 119.914 -0.108 0.000 2.287 83 V HA -0.528 3.534 4.120 -0.097 0.000 0.248 83 V C 2.500 178.384 176.094 -0.350 0.000 1.053 83 V CA 4.056 66.266 62.300 -0.150 0.000 1.027 83 V CB -0.770 31.075 31.823 0.037 0.000 0.646 83 V HN 0.430 8.421 8.190 -0.017 0.189 0.447 84 R N -0.812 119.405 120.500 -0.472 0.000 2.105 84 R HA -0.386 3.700 4.340 -0.425 0.000 0.239 84 R C 1.149 177.213 176.300 -0.393 0.000 1.135 84 R CA 3.134 58.953 56.100 -0.468 0.000 0.967 84 R CB -0.011 29.966 30.300 -0.539 0.000 0.861 84 R HN -0.531 7.420 8.270 -0.532 0.000 0.442 85 S N -3.286 112.138 115.700 -0.460 0.000 2.419 85 S HA -0.150 4.123 4.470 -0.328 0.000 0.233 85 S C 0.574 174.904 174.600 -0.450 0.000 1.016 85 S CA 1.705 59.656 58.200 -0.414 0.000 0.974 85 S CB 0.170 63.112 63.200 -0.431 0.000 0.786 85 S HN -0.567 7.332 8.310 -0.524 0.097 0.492 86 V N 5.149 124.770 119.914 -0.488 0.000 2.493 86 V HA -0.105 3.558 4.120 -0.762 0.000 0.292 86 V C -1.622 174.341 176.094 -0.219 0.000 1.016 86 V CA -0.850 61.183 62.300 -0.445 0.000 1.097 86 V CB -0.017 31.648 31.823 -0.265 0.000 0.947 86 V HN -0.621 7.152 8.190 -0.434 0.156 0.479 87 P HA 0.112 4.491 4.420 -0.068 0.000 0.274 87 P C -1.051 176.244 177.300 -0.009 0.000 1.237 87 P CA -0.155 62.914 63.100 -0.052 0.000 0.793 87 P CB 0.827 32.516 31.700 -0.019 0.000 0.977 88 R N -4.782 115.739 120.500 0.034 0.000 3.332 88 R HA -0.324 4.235 4.340 0.366 0.000 0.263 88 R C -1.582 174.816 176.300 0.164 0.000 1.053 88 R CA 0.857 57.074 56.100 0.195 0.000 0.705 88 R CB -1.629 28.719 30.300 0.081 0.000 1.166 88 R HN 0.358 8.635 8.270 0.010 0.000 0.427 89 V N -3.226 116.712 119.914 0.039 0.000 2.482 89 V HA 0.205 4.319 4.120 -0.195 -0.111 0.295 89 V C -0.689 175.259 176.094 -0.243 0.000 1.026 89 V CA -1.342 60.860 62.300 -0.163 0.000 0.856 89 V CB 1.209 32.902 31.823 -0.217 0.000 1.001 89 V HN -0.168 8.070 8.190 0.079 0.000 0.424 90 M N 5.365 124.728 119.600 -0.395 0.000 2.132 90 M HA -0.185 4.110 4.480 -0.308 0.000 0.263 90 M C 0.356 176.513 176.300 -0.238 0.000 1.065 90 M CA 2.452 57.540 55.300 -0.353 0.000 1.122 90 M CB 0.598 32.956 32.600 -0.403 0.000 1.365 90 M HN 0.859 8.774 8.290 -0.445 0.107 0.411 91 G N -5.529 103.093 108.800 -0.297 0.000 2.398 91 G HA2 -0.059 3.712 3.960 -0.314 0.000 0.251 91 G HA3 -0.059 3.818 3.960 -0.138 0.000 0.251 91 G C -2.727 171.945 174.900 -0.379 0.000 1.277 91 G CA -0.336 44.603 45.100 -0.269 0.000 0.927 91 G HN -0.919 7.156 8.290 -0.359 0.000 0.477 92 F N -0.516 119.361 119.950 -0.121 0.000 2.497 92 F HA 0.639 5.208 4.527 -0.127 -0.118 0.331 92 F C 0.078 175.837 175.800 -0.067 0.000 1.060 92 F CA -0.494 57.449 58.000 -0.096 0.000 0.989 92 F CB 3.818 42.788 39.000 -0.049 0.000 1.245 92 F HN 0.043 8.412 8.300 0.115 0.000 0.486 93 I N 2.049 122.733 120.570 0.190 0.000 2.382 93 I HA 0.245 4.473 4.170 0.095 0.000 0.286 93 I C -1.518 174.690 176.117 0.152 0.000 1.002 93 I CA -1.344 60.015 61.300 0.099 0.000 1.135 93 I CB -1.061 36.911 38.000 -0.047 0.000 1.288 93 I HN -0.170 8.225 8.210 0.308 0.000 0.448 94 G N 5.008 113.887 108.800 0.130 0.000 2.529 94 G HA2 0.198 4.227 3.960 0.115 0.000 0.238 94 G HA3 0.198 4.296 3.960 0.100 -0.078 0.238 94 G C -1.214 173.735 174.900 0.082 0.000 1.207 94 G CA 0.430 45.595 45.100 0.109 0.000 0.928 94 G HN -0.137 8.226 8.290 0.122 0.000 0.495 95 G N -0.778 108.058 108.800 0.061 0.000 2.403 95 G HA2 -0.105 3.883 3.960 0.047 0.000 0.216 95 G HA3 -0.105 3.875 3.960 0.032 0.000 0.216 95 G C -0.055 174.872 174.900 0.045 0.000 1.154 95 G CA 0.971 46.098 45.100 0.045 0.000 0.784 95 G HN 0.322 8.720 8.290 0.054 -0.075 0.538 96 T N -1.300 113.283 114.554 0.049 0.000 2.804 96 T HA 0.239 4.621 4.350 0.054 0.000 0.290 96 T C -0.488 174.270 174.700 0.097 0.000 1.099 96 T CA -1.771 60.363 62.100 0.056 0.000 1.011 96 T CB 1.180 70.065 68.868 0.028 0.000 1.291 96 T HN -0.825 7.444 8.240 0.048 0.000 0.523 97 S N -0.420 115.348 115.700 0.114 0.000 2.660 97 S HA 0.188 4.773 4.470 0.192 0.000 0.227 97 S C -0.637 174.138 174.600 0.291 0.000 0.948 97 S CA 0.277 58.585 58.200 0.179 0.000 0.948 97 S CB 0.433 63.716 63.200 0.138 0.000 0.779 97 S HN 0.268 8.632 8.310 0.090 0.000 0.487 98 D N -0.689 119.839 120.400 0.214 0.000 2.525 98 D HA 0.135 5.107 4.640 0.554 0.000 0.231 98 D C -0.962 175.299 176.300 -0.064 0.000 1.216 98 D CA -0.255 53.843 54.000 0.164 0.000 0.813 98 D CB 0.594 41.364 40.800 -0.051 0.000 1.108 98 D HN -0.342 7.995 8.370 0.122 0.106 0.524 99 R N -1.054 119.452 120.500 0.010 0.000 3.090 99 R HA 0.305 4.516 4.340 -0.215 0.000 0.279 99 R C -2.902 173.346 176.300 -0.086 0.000 1.462 99 R CA -1.276 54.745 56.100 -0.131 0.000 1.044 99 R CB 2.098 32.291 30.300 -0.178 0.000 1.365 99 R HN -0.881 7.440 8.270 0.085 0.000 0.399 100 P HA 0.076 4.520 4.420 0.041 0.000 0.270 100 P C -1.149 176.146 177.300 -0.010 0.000 1.242 100 P CA -0.373 62.684 63.100 -0.071 0.000 0.768 100 P CB 0.335 31.925 31.700 -0.183 0.000 0.820 101 A N 5.881 128.738 122.820 0.062 0.000 2.511 101 A HA 0.016 4.376 4.320 0.067 0.000 0.242 101 A C -1.388 176.306 177.584 0.183 0.000 1.069 101 A CA -1.383 50.709 52.037 0.093 0.000 0.763 101 A CB -0.816 18.227 19.000 0.072 0.000 1.001 101 A HN -0.002 8.268 8.150 0.064 -0.082 0.498 102 P HA 0.063 4.648 4.420 0.275 0.000 0.272 102 P C -1.182 176.190 177.300 0.120 0.000 1.223 102 P CA -0.515 62.707 63.100 0.204 0.000 0.784 102 P CB 0.792 32.580 31.700 0.147 0.000 0.923 103 I N -3.180 117.452 120.570 0.103 0.000 2.892 103 I HA 0.393 4.603 4.170 0.068 0.000 0.306 103 I C -0.733 175.428 176.117 0.073 0.000 1.078 103 I CA -1.515 59.834 61.300 0.081 0.000 1.032 103 I CB 2.991 41.040 38.000 0.081 0.000 1.229 103 I HN -0.331 7.935 8.210 0.094 0.000 0.435 104 S N 2.616 118.343 115.700 0.045 0.000 2.568 104 S HA -0.079 4.425 4.470 0.055 0.000 0.282 104 S C 0.348 174.969 174.600 0.035 0.000 1.338 104 S CA 0.218 58.443 58.200 0.042 0.000 1.045 104 S CB 0.823 64.033 63.200 0.018 0.000 0.873 104 S HN 0.237 8.567 8.310 0.034 0.000 0.516 105 D N 4.605 125.047 120.400 0.071 0.000 2.149 105 D HA -0.308 4.332 4.640 0.001 0.000 0.198 105 D C 2.075 178.311 176.300 -0.106 0.000 0.990 105 D CA 3.458 57.476 54.000 0.030 0.000 0.839 105 D CB 0.036 40.923 40.800 0.145 0.000 0.948 105 D HN 0.440 8.862 8.370 0.087 0.000 0.460 106 K N -0.976 119.394 120.400 -0.050 0.000 2.103 106 K HA -0.336 3.941 4.320 -0.072 0.000 0.207 106 K C 1.691 178.236 176.600 -0.092 0.000 1.048 106 K CA 2.980 59.229 56.287 -0.064 0.000 0.930 106 K CB -0.121 32.361 32.500 -0.030 0.000 0.716 106 K HN -0.057 8.178 8.250 -0.012 0.008 0.444 107 E N -1.625 118.527 120.200 -0.080 0.000 2.085 107 E HA -0.294 4.015 4.350 -0.068 0.000 0.194 107 E C 2.512 179.029 176.600 -0.139 0.000 0.994 107 E CA 2.832 59.183 56.400 -0.082 0.000 0.801 107 E CB -0.744 28.929 29.700 -0.045 0.000 0.743 107 E HN -0.745 7.484 8.360 -0.055 0.098 0.453 108 V N -0.218 119.558 119.914 -0.229 0.000 2.407 108 V HA -0.398 3.568 4.120 -0.257 0.000 0.248 108 V C 2.129 178.025 176.094 -0.329 0.000 1.055 108 V CA 3.818 65.896 62.300 -0.370 0.000 1.049 108 V CB -0.985 30.332 31.823 -0.843 0.000 0.662 108 V HN -0.577 7.390 8.190 -0.224 0.088 0.455 109 D N -0.806 119.427 120.400 -0.279 0.000 2.178 109 D HA -0.273 4.247 4.640 -0.200 0.000 0.202 109 D C 1.854 178.093 176.300 -0.102 0.000 0.974 109 D CA 3.041 56.932 54.000 -0.180 0.000 0.841 109 D CB -0.682 40.040 40.800 -0.131 0.000 0.953 109 D HN -0.612 7.487 8.370 -0.272 0.108 0.478 110 A N 0.065 122.828 122.820 -0.096 0.000 1.902 110 A HA -0.239 4.058 4.320 -0.039 0.000 0.217 110 A C 1.990 179.539 177.584 -0.058 0.000 1.181 110 A CA 3.096 55.096 52.037 -0.061 0.000 0.623 110 A CB -0.684 18.278 19.000 -0.064 0.000 0.818 110 A HN -0.448 7.520 8.150 -0.115 0.114 0.443 111 I N -1.556 118.951 120.570 -0.105 0.000 2.127 111 I HA -0.648 3.363 4.170 -0.265 0.000 0.241 111 I C 2.063 178.218 176.117 0.064 0.000 1.075 111 I CA 4.257 65.458 61.300 -0.165 0.000 1.334 111 I CB -0.145 37.724 38.000 -0.218 0.000 1.040 111 I HN -0.659 7.475 8.210 -0.125 0.000 0.405 112 M N -2.134 117.517 119.600 0.086 0.000 2.213 112 M HA -0.464 4.228 4.480 0.354 0.000 0.263 112 M C 2.144 178.542 176.300 0.164 0.000 1.062 112 M CA 3.974 59.385 55.300 0.185 0.000 1.105 112 M CB -0.355 32.279 32.600 0.056 0.000 1.385 112 M HN -0.673 7.604 8.290 -0.022 0.000 0.417 113 N N -0.311 118.440 118.700 0.086 0.000 2.149 113 N HA -0.274 4.503 4.740 0.061 0.000 0.188 113 N C 2.463 178.041 175.510 0.114 0.000 1.019 113 N CA 2.906 55.999 53.050 0.071 0.000 0.857 113 N CB -0.649 37.854 38.487 0.027 0.000 0.997 113 N HN 0.019 8.321 8.380 0.038 0.101 0.426 114 R N -1.847 118.752 120.500 0.165 0.000 2.096 114 R HA -0.322 4.087 4.340 0.116 0.000 0.235 114 R C 1.102 177.554 176.300 0.253 0.000 1.127 114 R CA 2.803 59.029 56.100 0.209 0.000 0.968 114 R CB -0.169 30.300 30.300 0.283 0.000 0.861 114 R HN -0.487 7.771 8.270 0.150 0.102 0.440 115 L N -2.894 118.538 121.223 0.348 0.000 2.083 115 L HA -0.255 4.253 4.340 0.280 0.000 0.209 115 L C 1.319 178.335 176.870 0.244 0.000 1.083 115 L CA 2.289 57.282 54.840 0.256 0.000 0.752 115 L CB -0.442 41.692 42.059 0.124 0.000 0.899 115 L HN -0.780 7.630 8.230 0.459 0.096 0.433 116 Q N -3.094 116.801 119.800 0.157 0.000 2.167 116 Q HA -0.253 4.159 4.340 0.120 0.000 0.202 116 Q C 0.664 176.712 176.000 0.080 0.000 0.970 116 Q CA 1.267 57.136 55.803 0.110 0.000 0.855 116 Q CB 0.340 29.122 28.738 0.073 0.000 0.911 116 Q HN -0.812 7.457 8.270 0.153 0.093 0.438 117 Q N -0.043 119.793 119.800 0.059 0.000 2.315 117 Q HA -0.177 4.171 4.340 0.013 0.000 0.289 117 Q C -1.365 174.617 176.000 -0.031 0.000 1.044 117 Q CA 1.070 56.879 55.803 0.011 0.000 0.920 117 Q CB 0.731 29.470 28.738 0.002 0.000 1.214 117 Q HN -0.595 7.604 8.270 0.081 0.120 0.392 118 V N -0.390 119.504 119.914 -0.034 0.000 3.102 118 V HA 0.439 4.488 4.120 -0.118 0.000 0.312 118 V C 0.055 176.112 176.094 -0.061 0.000 1.135 118 V CA -1.815 60.449 62.300 -0.059 0.000 1.022 118 V CB 2.993 34.810 31.823 -0.010 0.000 1.056 118 V HN -0.282 7.897 8.190 -0.018 0.000 0.436 119 G N 1.469 110.225 108.800 -0.073 0.000 3.717 119 G HA2 0.054 3.982 3.960 -0.053 0.000 0.258 119 G HA3 0.054 3.974 3.960 -0.065 0.000 0.258 119 G C -1.182 173.697 174.900 -0.034 0.000 1.088 119 G CA -0.133 44.934 45.100 -0.056 0.000 1.737 119 G HN 0.312 8.548 8.290 -0.090 0.000 0.648 120 D N 0.786 121.172 120.400 -0.024 0.000 2.149 120 D HA -0.199 4.435 4.640 -0.011 0.000 0.198 120 D C 0.248 176.540 176.300 -0.014 0.000 0.990 120 D CA 1.667 55.659 54.000 -0.014 0.000 0.839 120 D CB 0.459 41.254 40.800 -0.009 0.000 0.948 120 D HN -0.473 7.812 8.370 -0.025 0.071 0.460 121 K N -1.169 119.221 120.400 -0.017 0.000 2.562 121 K HA 0.435 4.748 4.320 -0.012 0.000 0.206 121 K C -2.136 174.453 176.600 -0.018 0.000 1.033 121 K CA -2.149 54.130 56.287 -0.015 0.000 1.029 121 K CB 0.422 32.915 32.500 -0.012 0.000 1.393 121 K HN 0.004 8.228 8.250 -0.019 0.015 0.539 122 P HA 0.048 4.452 4.420 -0.027 0.000 0.271 122 P C -0.959 176.331 177.300 -0.017 0.000 1.218 122 P CA 0.008 63.095 63.100 -0.022 0.000 0.780 122 P CB 0.676 32.363 31.700 -0.021 0.000 0.901 123 R N 0.000 120.489 120.500 -0.018 0.000 2.786 123 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 123 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 123 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 123 R HN 0.000 8.257 8.270 -0.021 0.000 0.535