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 1tam_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGARASVLSG GELDRWEKIR LRPGGKKKYK LKHIVWASRE LERFAVNPGL DATA SEQUENCE LETSEGCRQI LGQLQPSLQT GSEELRSLYN TVATLYCVHQ RIEIKDTKEA DATA SEQUENCE LDKIEEEQNK SKKKAQQAAA 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 G N 0.574 109.366 108.800 -0.013 0.000 4.240 2 G HA2 -0.173 3.778 3.960 -0.014 0.000 0.254 2 G HA3 -0.173 3.779 3.960 -0.012 0.000 0.254 2 G C -1.102 173.788 174.900 -0.017 0.000 1.712 2 G CA -0.381 44.711 45.100 -0.014 0.000 1.374 2 G HN 0.335 8.617 8.290 -0.013 0.000 0.631 3 A N 4.728 127.538 122.820 -0.016 0.000 2.475 3 A HA 0.007 4.313 4.320 -0.023 0.000 0.293 3 A C -0.046 177.525 177.584 -0.022 0.000 1.252 3 A CA 0.003 52.027 52.037 -0.020 0.000 0.920 3 A CB -0.707 18.283 19.000 -0.018 0.000 1.125 3 A HN 0.000 8.142 8.150 -0.014 0.000 0.528 4 R N 3.798 124.282 120.500 -0.027 0.000 2.774 4 R HA -0.133 4.194 4.340 -0.023 0.000 0.269 4 R C 0.377 176.659 176.300 -0.029 0.000 1.068 4 R CA -0.244 55.839 56.100 -0.027 0.000 1.180 4 R CB 1.091 31.372 30.300 -0.033 0.000 1.077 4 R HN 0.049 8.302 8.270 -0.029 0.000 0.513 5 A N 2.861 125.666 122.820 -0.026 0.000 3.105 5 A HA 0.243 4.546 4.320 -0.028 0.000 0.272 5 A C -0.672 176.894 177.584 -0.030 0.000 1.466 5 A CA -0.065 51.957 52.037 -0.025 0.000 1.101 5 A CB -1.284 17.706 19.000 -0.016 0.000 1.065 5 A HN 0.359 8.496 8.150 -0.023 0.000 0.643 6 S N -1.572 114.103 115.700 -0.041 0.000 2.549 6 S HA 0.131 4.586 4.470 -0.026 0.000 0.225 6 S C 0.669 175.228 174.600 -0.067 0.000 1.039 6 S CA 0.594 58.769 58.200 -0.042 0.000 0.942 6 S CB 1.080 64.250 63.200 -0.050 0.000 0.881 6 S HN -0.372 7.822 8.310 -0.044 0.090 0.503 7 V N -1.058 118.807 119.914 -0.082 0.000 3.189 7 V HA 0.241 4.277 4.120 -0.141 0.000 0.366 7 V C -1.396 174.605 176.094 -0.155 0.000 1.313 7 V CA -1.067 61.161 62.300 -0.121 0.000 1.302 7 V CB -0.709 31.056 31.823 -0.097 0.000 1.260 7 V HN -0.784 7.366 8.190 -0.068 0.000 0.484 8 L N -1.557 119.576 121.223 -0.150 0.000 2.728 8 L HA -0.303 3.970 4.340 -0.111 0.000 0.527 8 L C -0.394 176.426 176.870 -0.084 0.000 1.002 8 L CA 1.082 55.830 54.840 -0.153 0.000 1.273 8 L CB -0.723 41.145 42.059 -0.319 0.000 1.435 8 L HN -0.300 7.758 8.230 -0.119 0.101 0.711 9 S N 1.704 117.380 115.700 -0.039 0.000 2.961 9 S HA -0.022 4.442 4.470 -0.010 0.000 0.253 9 S C 0.333 174.936 174.600 0.006 0.000 1.029 9 S CA -0.079 58.112 58.200 -0.014 0.000 1.087 9 S CB 0.917 64.106 63.200 -0.019 0.000 0.932 9 S HN -0.093 8.198 8.310 -0.031 0.000 0.418 10 G N 1.289 110.092 108.800 0.005 0.000 2.542 10 G HA2 0.070 4.042 3.960 0.020 0.000 0.208 10 G HA3 0.070 4.036 3.960 0.010 0.000 0.208 10 G C 0.684 175.597 174.900 0.023 0.000 1.976 10 G CA 0.257 45.366 45.100 0.015 0.000 0.722 10 G HN -0.320 7.967 8.290 -0.004 0.000 0.798 11 G N -0.268 108.543 108.800 0.018 0.000 2.422 11 G HA2 -0.189 3.787 3.960 0.028 0.000 0.218 11 G HA3 -0.189 3.781 3.960 0.017 0.000 0.218 11 G C 1.455 176.373 174.900 0.030 0.000 1.146 11 G CA 1.333 46.447 45.100 0.023 0.000 0.769 11 G HN 0.133 8.430 8.290 0.011 0.000 0.547 12 E N 1.203 121.413 120.200 0.017 0.000 2.023 12 E HA -0.322 4.039 4.350 0.017 0.000 0.196 12 E C 2.630 179.262 176.600 0.053 0.000 1.003 12 E CA 2.619 59.026 56.400 0.012 0.000 0.809 12 E CB -0.575 29.107 29.700 -0.031 0.000 0.755 12 E HN 0.037 8.391 8.360 0.007 0.010 0.449 13 L N -1.568 119.684 121.223 0.048 0.000 2.187 13 L HA -0.344 4.110 4.340 0.190 0.000 0.213 13 L C 1.697 178.674 176.870 0.179 0.000 1.100 13 L CA 2.730 57.649 54.840 0.132 0.000 0.765 13 L CB -0.363 41.749 42.059 0.089 0.000 0.904 13 L HN -0.068 8.235 8.230 0.016 -0.064 0.437 14 D N -0.619 119.846 120.400 0.109 0.000 2.117 14 D HA -0.310 4.384 4.640 0.091 0.000 0.197 14 D C 2.365 178.725 176.300 0.100 0.000 0.987 14 D CA 3.722 57.776 54.000 0.091 0.000 0.829 14 D CB -0.092 40.742 40.800 0.056 0.000 0.961 14 D HN -0.387 7.887 8.370 0.078 0.142 0.460 15 R N -1.392 119.172 120.500 0.106 0.000 2.148 15 R HA -0.228 4.149 4.340 0.061 0.000 0.227 15 R C 2.049 178.442 176.300 0.154 0.000 1.103 15 R CA 2.993 59.151 56.100 0.097 0.000 0.983 15 R CB -0.084 30.263 30.300 0.077 0.000 0.874 15 R HN -0.440 7.796 8.270 0.097 0.093 0.451 16 W N -0.106 121.163 121.300 -0.051 0.000 2.402 16 W HA -0.298 4.259 4.660 -0.171 0.000 0.286 16 W C 0.147 176.682 176.519 0.027 0.000 1.221 16 W CA 2.456 59.758 57.345 -0.071 0.000 1.257 16 W CB 0.290 29.721 29.460 -0.049 0.000 1.120 16 W HN -0.311 7.914 8.180 0.332 0.154 0.551 17 E N -2.639 117.638 120.200 0.130 0.000 2.112 17 E HA -0.221 4.140 4.350 0.019 0.000 0.190 17 E C 1.947 178.546 176.600 -0.001 0.000 0.979 17 E CA 1.953 58.381 56.400 0.048 0.000 0.814 17 E CB 0.080 29.828 29.700 0.080 0.000 0.762 17 E HN -0.597 7.754 8.360 0.193 0.124 0.460 18 K N -1.938 118.469 120.400 0.011 0.000 2.218 18 K HA -0.240 4.079 4.320 -0.003 0.000 0.205 18 K C 0.265 176.847 176.600 -0.030 0.000 1.046 18 K CA 2.362 58.646 56.287 -0.005 0.000 0.933 18 K CB 0.422 32.926 32.500 0.006 0.000 0.728 18 K HN -0.600 7.594 8.250 0.042 0.080 0.454 19 I N -2.318 118.216 120.570 -0.060 0.000 2.395 19 I HA 0.074 4.386 4.170 -0.037 -0.164 0.289 19 I C -0.713 175.383 176.117 -0.035 0.000 1.023 19 I CA -0.465 60.807 61.300 -0.047 0.000 1.350 19 I CB 0.428 38.358 38.000 -0.116 0.000 1.409 19 I HN -0.926 7.209 8.210 -0.080 0.027 0.507 20 R N 4.424 124.876 120.500 -0.079 0.000 2.562 20 R HA 0.326 4.530 4.340 -0.226 0.000 0.298 20 R C -1.167 174.965 176.300 -0.280 0.000 0.961 20 R CA -1.566 54.427 56.100 -0.179 0.000 0.881 20 R CB 2.736 32.965 30.300 -0.119 0.000 1.159 20 R HN 0.030 8.264 8.270 -0.059 0.000 0.450 21 L N 3.337 124.282 121.223 -0.463 0.000 2.315 21 L HA 0.119 4.191 4.340 -0.445 0.000 0.283 21 L C -0.091 176.633 176.870 -0.244 0.000 1.089 21 L CA 0.114 54.674 54.840 -0.467 0.000 0.833 21 L CB 0.142 41.818 42.059 -0.638 0.000 1.170 21 L HN -0.004 7.930 8.230 -0.494 0.000 0.442 22 R N 3.873 124.273 120.500 -0.167 0.000 2.795 22 R HA 0.354 4.630 4.340 -0.107 0.000 0.320 22 R C -1.697 174.556 176.300 -0.079 0.000 1.223 22 R CA -2.916 53.120 56.100 -0.106 0.000 1.305 22 R CB -0.259 29.992 30.300 -0.081 0.000 1.318 22 R HN 0.405 8.579 8.270 -0.160 0.000 0.636 23 P HA -0.040 4.356 4.420 -0.039 0.000 0.210 23 P C -0.040 177.234 177.300 -0.042 0.000 1.192 23 P CA 1.185 64.254 63.100 -0.052 0.000 0.913 23 P CB 0.596 32.266 31.700 -0.050 0.000 0.774 24 G N -4.041 104.731 108.800 -0.046 0.000 5.284 24 G HA2 0.365 4.304 3.960 -0.035 0.000 0.236 24 G HA3 0.365 4.306 3.960 -0.032 0.000 0.236 24 G C -0.610 174.265 174.900 -0.041 0.000 0.870 24 G CA 0.529 45.607 45.100 -0.038 0.000 0.724 24 G HN 0.405 8.662 8.290 -0.055 0.000 0.336 25 G N -0.218 108.552 108.800 -0.051 0.000 3.039 25 G HA2 0.174 4.109 3.960 -0.042 0.000 0.202 25 G HA3 0.174 4.103 3.960 -0.053 0.000 0.202 25 G C -1.829 173.038 174.900 -0.056 0.000 1.151 25 G CA 0.051 45.121 45.100 -0.050 0.000 0.836 25 G HN -0.470 7.784 8.290 -0.060 0.000 0.598 26 K N 1.006 121.372 120.400 -0.058 0.000 2.764 26 K HA 0.243 4.523 4.320 -0.067 0.000 0.239 26 K C -1.307 175.255 176.600 -0.064 0.000 1.048 26 K CA -0.160 56.092 56.287 -0.059 0.000 1.057 26 K CB 0.760 33.233 32.500 -0.044 0.000 1.251 26 K HN 0.113 8.330 8.250 -0.055 0.000 0.524 27 K N 1.194 121.541 120.400 -0.089 0.000 2.499 27 K HA 0.446 4.736 4.320 -0.051 0.000 0.277 27 K C -1.848 174.663 176.600 -0.147 0.000 1.025 27 K CA -1.739 54.497 56.287 -0.084 0.000 0.900 27 K CB 3.983 36.447 32.500 -0.061 0.000 1.494 27 K HN 0.005 8.188 8.250 -0.112 0.000 0.442 28 K N -1.118 119.205 120.400 -0.129 0.000 2.395 28 K HA 0.165 4.316 4.320 -0.283 0.000 0.245 28 K C -0.952 175.448 176.600 -0.333 0.000 1.017 28 K CA -1.057 55.105 56.287 -0.209 0.000 0.852 28 K CB 2.512 34.962 32.500 -0.084 0.000 1.311 28 K HN 0.006 8.235 8.250 -0.035 0.000 0.452 29 Y N 1.827 121.866 120.300 -0.434 0.000 2.570 29 Y HA 0.009 3.916 4.550 -1.071 0.000 0.336 29 Y C -0.580 175.192 175.900 -0.213 0.000 1.284 29 Y CA -0.029 57.621 58.100 -0.750 0.000 1.761 29 Y CB -1.999 35.648 38.460 -1.355 0.000 1.724 29 Y HN 0.083 8.201 8.280 -0.269 0.000 0.455 30 K N 1.646 122.280 120.400 0.391 0.000 2.440 30 K HA -0.046 4.478 4.320 0.341 0.000 0.252 30 K C 0.697 177.681 176.600 0.641 0.000 1.044 30 K CA -0.671 55.884 56.287 0.446 0.000 0.962 30 K CB 1.490 34.176 32.500 0.311 0.000 1.269 30 K HN -0.440 8.061 8.250 0.471 0.032 0.505 31 L N 1.167 122.631 121.223 0.401 0.000 2.217 31 L HA -0.129 4.386 4.340 0.291 0.000 0.211 31 L C 1.111 178.139 176.870 0.263 0.000 1.107 31 L CA 3.094 58.109 54.840 0.292 0.000 0.783 31 L CB -0.245 41.907 42.059 0.156 0.000 0.919 31 L HN 0.290 8.695 8.230 0.292 0.000 0.442 32 K N -2.183 118.352 120.400 0.226 0.000 2.211 32 K HA -0.390 3.993 4.320 0.105 0.000 0.204 32 K C 2.077 178.771 176.600 0.157 0.000 1.047 32 K CA 3.110 59.464 56.287 0.112 0.000 0.935 32 K CB -0.587 31.903 32.500 -0.017 0.000 0.728 32 K HN 0.381 8.743 8.250 0.230 0.027 0.452 33 H N -0.652 118.636 119.070 0.364 0.000 2.299 33 H HA -0.233 4.587 4.556 0.440 0.000 0.302 33 H C 1.923 177.534 175.328 0.473 0.000 1.078 33 H CA 4.229 60.581 56.048 0.506 0.000 1.323 33 H CB 0.214 30.427 29.762 0.751 0.000 1.381 33 H HN -0.822 7.767 8.280 0.559 0.027 0.498 34 I N -0.904 119.942 120.570 0.460 0.000 2.454 34 I HA -0.434 3.763 4.170 0.045 0.000 0.254 34 I C 1.384 177.544 176.117 0.070 0.000 1.156 34 I CA 2.972 64.309 61.300 0.061 0.000 1.433 34 I CB -0.124 37.682 38.000 -0.323 0.000 1.082 34 I HN -0.636 7.925 8.210 0.585 0.000 0.432 35 V N -0.553 119.442 119.914 0.133 0.000 2.379 35 V HA -0.390 3.751 4.120 0.035 0.000 0.245 35 V C 1.551 177.727 176.094 0.136 0.000 1.044 35 V CA 3.615 65.972 62.300 0.095 0.000 1.036 35 V CB -1.092 30.791 31.823 0.099 0.000 0.664 35 V HN -0.365 7.819 8.190 0.189 0.120 0.453 36 W N 1.894 123.209 121.300 0.025 0.000 2.353 36 W HA -0.462 4.195 4.660 -0.004 0.000 0.319 36 W C 1.150 177.665 176.519 -0.006 0.000 1.207 36 W CA 4.688 62.039 57.345 0.009 0.000 1.291 36 W CB -0.404 29.067 29.460 0.019 0.000 1.159 36 W HN -0.236 8.088 8.180 0.375 0.080 0.478 37 A N -4.384 118.359 122.820 -0.128 0.000 2.015 37 A HA -0.360 3.422 4.320 -0.896 0.000 0.219 37 A C 2.390 179.806 177.584 -0.281 0.000 1.163 37 A CA 2.747 54.534 52.037 -0.417 0.000 0.646 37 A CB -1.104 17.835 19.000 -0.101 0.000 0.806 37 A HN -0.045 8.288 8.150 0.306 0.000 0.448 38 S N -0.521 115.092 115.700 -0.145 0.000 2.338 38 S HA -0.263 4.132 4.470 -0.124 0.000 0.218 38 S C 2.210 176.735 174.600 -0.125 0.000 1.032 38 S CA 3.127 61.255 58.200 -0.119 0.000 0.999 38 S CB 0.095 63.249 63.200 -0.077 0.000 0.905 38 S HN -0.311 7.843 8.310 -0.067 0.116 0.439 39 R N 0.712 121.147 120.500 -0.108 0.000 2.066 39 R HA -0.220 4.089 4.340 -0.052 0.000 0.232 39 R C 2.639 178.866 176.300 -0.121 0.000 1.131 39 R CA 2.991 59.044 56.100 -0.079 0.000 0.955 39 R CB -0.178 30.103 30.300 -0.032 0.000 0.851 39 R HN -0.390 7.829 8.270 -0.086 0.000 0.432 40 E N -0.857 119.184 120.200 -0.265 0.000 2.015 40 E HA -0.280 3.979 4.350 -0.152 0.000 0.191 40 E C 2.495 178.799 176.600 -0.493 0.000 0.991 40 E CA 3.065 59.227 56.400 -0.395 0.000 0.802 40 E CB -0.191 29.047 29.700 -0.771 0.000 0.759 40 E HN -0.333 7.838 8.360 -0.315 0.000 0.447 41 L N -0.751 120.140 121.223 -0.554 0.000 2.141 41 L HA -0.272 3.725 4.340 -0.572 0.000 0.209 41 L C 1.475 178.275 176.870 -0.117 0.000 1.094 41 L CA 2.646 57.244 54.840 -0.404 0.000 0.763 41 L CB 0.070 41.928 42.059 -0.335 0.000 0.908 41 L HN -0.337 7.437 8.230 -0.578 0.109 0.437 42 E N -0.711 119.430 120.200 -0.099 0.000 2.072 42 E HA -0.407 3.927 4.350 -0.028 0.000 0.191 42 E C 2.219 178.841 176.600 0.037 0.000 0.985 42 E CA 3.358 59.740 56.400 -0.030 0.000 0.801 42 E CB -0.237 29.436 29.700 -0.045 0.000 0.750 42 E HN -0.350 7.906 8.360 -0.151 0.013 0.452 43 R N -1.460 119.085 120.500 0.074 0.000 2.148 43 R HA -0.224 4.160 4.340 0.074 0.000 0.227 43 R C 1.992 178.431 176.300 0.231 0.000 1.103 43 R CA 2.815 58.997 56.100 0.136 0.000 0.983 43 R CB -0.159 30.234 30.300 0.155 0.000 0.874 43 R HN -0.519 7.768 8.270 0.029 0.000 0.451 44 F N -1.213 118.704 119.950 -0.055 0.000 2.074 44 F HA -0.176 4.333 4.527 -0.031 0.000 0.293 44 F C 1.516 177.298 175.800 -0.030 0.000 1.116 44 F CA 1.990 59.965 58.000 -0.041 0.000 1.212 44 F CB -0.019 38.951 39.000 -0.050 0.000 0.998 44 F HN -0.383 8.024 8.300 0.411 0.140 0.471 45 A N -1.182 121.750 122.820 0.187 0.000 1.858 45 A HA -0.186 4.182 4.320 0.080 0.000 0.216 45 A C 0.284 177.893 177.584 0.042 0.000 1.190 45 A CA 1.709 53.796 52.037 0.083 0.000 0.617 45 A CB 0.262 19.292 19.000 0.050 0.000 0.827 45 A HN -0.307 7.965 8.150 0.204 0.000 0.443 46 V N -5.587 114.349 119.914 0.036 0.000 4.931 46 V HA -0.489 3.637 4.120 0.009 0.000 0.254 46 V C -0.779 175.317 176.094 0.003 0.000 0.620 46 V CA 1.241 63.550 62.300 0.014 0.000 0.715 46 V CB -2.414 29.417 31.823 0.012 0.000 0.589 46 V HN -0.261 7.957 8.190 0.047 0.000 0.982 47 N N -2.874 115.827 118.700 0.001 0.000 2.518 47 N HA 0.028 4.763 4.740 -0.008 0.000 0.301 47 N C -1.087 174.419 175.510 -0.008 0.000 0.692 47 N CA 0.564 53.611 53.050 -0.004 0.000 0.847 47 N CB -1.239 37.246 38.487 -0.002 0.000 2.321 47 N HN -0.093 8.279 8.380 0.002 0.009 1.339 48 P HA 0.012 4.427 4.420 -0.009 0.000 0.221 48 P C -0.183 177.104 177.300 -0.022 0.000 1.150 48 P CA 0.170 63.265 63.100 -0.008 0.000 0.800 48 P CB 0.104 31.805 31.700 0.001 0.000 0.787 49 G N -1.698 107.088 108.800 -0.024 0.000 2.283 49 G HA2 -0.346 3.589 3.960 -0.041 0.000 0.280 49 G HA3 -0.346 3.587 3.960 -0.044 0.000 0.280 49 G C 0.999 175.863 174.900 -0.059 0.000 1.029 49 G CA 0.769 45.843 45.100 -0.042 0.000 0.840 49 G HN 0.331 8.587 8.290 -0.015 0.025 0.505 50 L N -3.303 117.891 121.223 -0.049 0.000 2.450 50 L HA -0.230 4.065 4.340 -0.075 0.000 0.224 50 L C 0.919 177.729 176.870 -0.099 0.000 1.149 50 L CA 1.350 56.151 54.840 -0.065 0.000 0.816 50 L CB -0.913 41.126 42.059 -0.032 0.000 0.932 50 L HN -0.223 7.969 8.230 -0.031 0.020 0.449 51 L N -7.270 113.896 121.223 -0.095 0.000 2.131 51 L HA -0.158 4.120 4.340 -0.104 0.000 0.210 51 L C 0.974 177.729 176.870 -0.192 0.000 1.092 51 L CA 2.080 56.848 54.840 -0.119 0.000 0.759 51 L CB -0.598 41.402 42.059 -0.098 0.000 0.903 51 L HN -0.579 7.547 8.230 -0.075 0.058 0.435 52 E N -1.409 118.683 120.200 -0.180 0.000 2.033 52 E HA -0.073 4.125 4.350 -0.254 0.000 0.189 52 E C 0.572 176.996 176.600 -0.294 0.000 0.979 52 E CA 1.820 58.086 56.400 -0.224 0.000 0.802 52 E CB 1.011 30.622 29.700 -0.148 0.000 0.763 52 E HN -0.350 7.912 8.360 -0.136 0.016 0.449 53 T N -2.477 111.945 114.554 -0.220 0.000 2.902 53 T HA 0.193 4.396 4.350 -0.245 0.000 0.283 53 T C 0.456 175.015 174.700 -0.235 0.000 1.009 53 T CA -1.350 60.621 62.100 -0.215 0.000 1.051 53 T CB 1.794 70.581 68.868 -0.135 0.000 0.999 53 T HN -0.654 7.485 8.240 -0.167 0.000 0.474 54 S N 2.673 118.213 115.700 -0.267 0.000 2.436 54 S HA -0.239 4.000 4.470 -0.386 0.000 0.228 54 S C 1.645 176.114 174.600 -0.218 0.000 1.014 54 S CA 2.470 60.450 58.200 -0.366 0.000 0.950 54 S CB -0.126 62.746 63.200 -0.546 0.000 0.784 54 S HN 0.501 8.665 8.310 -0.244 0.000 0.504 55 E N 0.254 120.381 120.200 -0.122 0.000 2.118 55 E HA -0.286 4.066 4.350 0.003 0.000 0.195 55 E C 2.244 178.837 176.600 -0.013 0.000 0.992 55 E CA 3.084 59.463 56.400 -0.036 0.000 0.804 55 E CB -0.127 29.555 29.700 -0.030 0.000 0.741 55 E HN 0.249 8.506 8.360 -0.132 0.024 0.458 56 G N -2.304 106.473 108.800 -0.039 0.000 2.422 56 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.218 56 G HA3 -0.187 3.754 3.960 -0.032 0.000 0.218 56 G C 0.773 175.678 174.900 0.008 0.000 1.140 56 G CA 1.493 46.583 45.100 -0.017 0.000 0.775 56 G HN -0.038 8.198 8.290 -0.072 0.011 0.545 57 C N 1.207 120.505 119.300 -0.003 0.000 2.429 57 C HA -0.371 4.111 4.460 0.038 0.000 0.277 57 C C 1.280 176.353 174.990 0.138 0.000 1.262 57 C CA 4.317 63.370 59.018 0.058 0.000 1.733 57 C CB -0.685 27.085 27.740 0.050 0.000 2.010 57 C HN -0.826 7.243 8.230 -0.057 0.127 0.483 58 R N -1.050 119.558 120.500 0.181 0.000 2.139 58 R HA -0.426 4.034 4.340 0.200 0.000 0.243 58 R C 1.952 178.317 176.300 0.107 0.000 1.145 58 R CA 3.191 59.395 56.100 0.173 0.000 0.976 58 R CB -0.895 29.499 30.300 0.157 0.000 0.866 58 R HN -0.378 7.980 8.270 0.147 0.000 0.449 59 Q N -1.470 118.379 119.800 0.082 0.000 1.965 59 Q HA -0.241 4.138 4.340 0.066 0.000 0.200 59 Q C 2.426 178.476 176.000 0.083 0.000 0.981 59 Q CA 3.234 59.078 55.803 0.069 0.000 0.834 59 Q CB -0.022 28.745 28.738 0.049 0.000 0.900 59 Q HN -0.552 7.622 8.270 0.074 0.140 0.426 60 I N -3.322 117.299 120.570 0.084 0.000 2.439 60 I HA -0.256 3.980 4.170 0.110 0.000 0.251 60 I C 1.785 177.994 176.117 0.153 0.000 1.139 60 I CA 3.089 64.454 61.300 0.109 0.000 1.438 60 I CB -0.303 37.756 38.000 0.099 0.000 1.085 60 I HN -0.856 7.397 8.210 0.071 0.000 0.427 61 L N -0.802 120.498 121.223 0.130 0.000 2.072 61 L HA -0.248 4.308 4.340 0.360 0.000 0.205 61 L C 2.435 179.479 176.870 0.290 0.000 1.079 61 L CA 2.814 57.767 54.840 0.187 0.000 0.752 61 L CB -1.153 40.856 42.059 -0.083 0.000 0.906 61 L HN 0.058 8.345 8.230 0.095 0.000 0.436 62 G N -2.283 106.619 108.800 0.170 0.000 2.418 62 G HA2 -0.340 3.706 3.960 0.143 0.000 0.217 62 G HA3 -0.340 3.741 3.960 0.102 -0.060 0.217 62 G C 1.006 175.979 174.900 0.122 0.000 1.158 62 G CA 1.417 46.598 45.100 0.135 0.000 0.771 62 G HN -0.434 7.936 8.290 0.132 0.000 0.545 63 Q N -0.137 119.734 119.800 0.118 0.000 2.230 63 Q HA -0.114 4.269 4.340 0.072 0.000 0.202 63 Q C 2.150 178.214 176.000 0.106 0.000 0.963 63 Q CA 1.900 57.760 55.803 0.095 0.000 0.866 63 Q CB 0.201 28.990 28.738 0.086 0.000 0.931 63 Q HN -0.520 7.823 8.270 0.122 0.000 0.452 64 L N -0.933 120.390 121.223 0.166 0.000 2.240 64 L HA -0.152 4.256 4.340 0.112 0.000 0.211 64 L C 1.684 178.555 176.870 0.001 0.000 1.106 64 L CA 1.518 56.448 54.840 0.150 0.000 0.793 64 L CB -0.726 41.540 42.059 0.346 0.000 0.927 64 L HN -0.247 7.973 8.230 0.216 0.140 0.446 65 Q N -0.392 119.420 119.800 0.020 0.000 2.062 65 Q HA -0.284 3.883 4.340 -0.289 0.000 0.209 65 Q C 0.503 176.450 176.000 -0.088 0.000 0.996 65 Q CA 5.349 61.095 55.803 -0.095 0.000 0.859 65 Q CB -1.591 27.158 28.738 0.018 0.000 0.920 65 Q HN -0.280 8.049 8.270 0.142 0.026 0.415 66 P HA -0.050 4.354 4.420 -0.027 0.000 0.220 66 P C 1.288 178.574 177.300 -0.025 0.000 1.152 66 P CA 2.104 65.191 63.100 -0.021 0.000 0.812 66 P CB -0.509 31.192 31.700 0.002 0.000 0.792 67 S N -1.283 114.407 115.700 -0.018 0.000 2.515 67 S HA -0.151 4.323 4.470 0.006 0.000 0.231 67 S C 1.245 175.826 174.600 -0.031 0.000 0.987 67 S CA 2.434 60.632 58.200 -0.003 0.000 0.936 67 S CB -0.451 62.769 63.200 0.033 0.000 0.766 67 S HN -0.217 7.967 8.310 -0.009 0.121 0.528 68 L N 0.336 121.504 121.223 -0.092 0.000 2.275 68 L HA -0.258 4.022 4.340 -0.100 0.000 0.215 68 L C -0.180 176.653 176.870 -0.061 0.000 1.119 68 L CA 2.538 57.307 54.840 -0.118 0.000 0.790 68 L CB 0.072 41.995 42.059 -0.228 0.000 0.919 68 L HN -0.669 7.310 8.230 -0.114 0.182 0.443 69 Q N -6.029 113.744 119.800 -0.045 0.000 2.280 69 Q HA -0.018 4.306 4.340 -0.027 0.000 0.202 69 Q C 0.831 176.825 176.000 -0.010 0.000 0.903 69 Q CA 1.336 57.124 55.803 -0.026 0.000 0.948 69 Q CB -0.251 28.473 28.738 -0.023 0.000 1.058 69 Q HN -0.709 7.500 8.270 -0.048 0.032 0.493 70 T N -0.420 114.133 114.554 -0.003 0.000 2.955 70 T HA 0.147 4.502 4.350 0.008 0.000 0.251 70 T C -0.083 174.629 174.700 0.020 0.000 1.002 70 T CA -0.362 61.744 62.100 0.010 0.000 0.970 70 T CB 1.265 70.143 68.868 0.015 0.000 1.091 70 T HN -0.486 7.570 8.240 -0.007 0.180 0.495 71 G N 0.913 109.727 108.800 0.023 0.000 5.072 71 G HA2 0.259 4.239 3.960 0.032 0.000 0.208 71 G HA3 0.259 4.252 3.960 0.054 0.000 0.208 71 G C -0.904 174.020 174.900 0.041 0.000 0.804 71 G CA 0.522 45.645 45.100 0.038 0.000 0.619 71 G HN -0.745 7.553 8.290 0.015 0.000 0.427 72 S N 1.168 116.879 115.700 0.019 0.000 2.441 72 S HA -0.517 3.957 4.470 0.007 0.000 0.242 72 S C 1.815 176.437 174.600 0.037 0.000 1.018 72 S CA 3.475 61.684 58.200 0.015 0.000 0.988 72 S CB 0.115 63.313 63.200 -0.003 0.000 0.778 72 S HN 0.404 8.720 8.310 0.009 0.000 0.498 73 E N 1.004 121.227 120.200 0.038 0.000 2.005 73 E HA -0.367 3.993 4.350 0.016 0.000 0.198 73 E C 1.967 178.606 176.600 0.065 0.000 1.010 73 E CA 3.145 59.566 56.400 0.034 0.000 0.825 73 E CB -0.196 29.521 29.700 0.028 0.000 0.769 73 E HN 0.202 8.528 8.360 0.033 0.054 0.456 74 E N -0.720 119.545 120.200 0.110 0.000 2.076 74 E HA -0.179 4.284 4.350 0.189 0.000 0.190 74 E C 2.467 179.233 176.600 0.276 0.000 0.979 74 E CA 2.277 58.805 56.400 0.213 0.000 0.807 74 E CB -0.052 29.799 29.700 0.251 0.000 0.761 74 E HN -0.453 7.966 8.360 0.099 0.000 0.454 75 L N -0.893 120.444 121.223 0.191 0.000 1.971 75 L HA -0.445 4.016 4.340 0.202 0.000 0.215 75 L C 1.811 178.801 176.870 0.200 0.000 1.072 75 L CA 3.777 58.720 54.840 0.172 0.000 0.758 75 L CB -0.250 41.856 42.059 0.079 0.000 0.889 75 L HN -0.168 8.151 8.230 0.148 0.000 0.433 76 R N -2.749 117.833 120.500 0.137 0.000 2.159 76 R HA -0.432 3.987 4.340 0.133 0.000 0.237 76 R C 2.059 178.509 176.300 0.250 0.000 1.131 76 R CA 3.102 59.291 56.100 0.149 0.000 0.982 76 R CB -0.504 29.840 30.300 0.075 0.000 0.868 76 R HN -0.385 7.816 8.270 0.096 0.127 0.453 77 S N 0.568 116.433 115.700 0.275 0.000 2.345 77 S HA -0.241 4.372 4.470 0.239 0.000 0.220 77 S C 1.854 176.838 174.600 0.639 0.000 1.031 77 S CA 4.157 62.567 58.200 0.350 0.000 0.996 77 S CB -0.192 63.078 63.200 0.118 0.000 0.882 77 S HN -0.672 7.649 8.310 0.243 0.135 0.445 78 L N 0.831 122.458 121.223 0.674 0.000 2.127 78 L HA -0.363 4.088 4.340 0.185 0.000 0.211 78 L C 2.089 179.133 176.870 0.291 0.000 1.089 78 L CA 3.508 58.529 54.840 0.301 0.000 0.757 78 L CB -0.260 41.822 42.059 0.038 0.000 0.899 78 L HN -0.219 8.422 8.230 0.684 0.000 0.434 79 Y N -0.830 119.583 120.300 0.188 0.000 2.263 79 Y HA -0.451 4.172 4.550 0.122 0.000 0.292 79 Y C 1.598 177.603 175.900 0.174 0.000 1.130 79 Y CA 4.275 62.463 58.100 0.145 0.000 1.179 79 Y CB 0.003 38.530 38.460 0.111 0.000 0.998 79 Y HN 0.008 8.465 8.280 0.483 0.112 0.532 80 N N -1.882 117.021 118.700 0.339 0.000 2.354 80 N HA -0.202 4.679 4.740 0.236 0.000 0.179 80 N C 1.883 177.612 175.510 0.364 0.000 1.021 80 N CA 2.578 55.804 53.050 0.293 0.000 0.887 80 N CB -1.067 37.566 38.487 0.243 0.000 0.974 80 N HN -0.177 8.336 8.380 0.380 0.095 0.437 81 T N 3.262 118.072 114.554 0.426 0.000 2.735 81 T HA -0.162 4.554 4.350 0.609 0.000 0.256 81 T C 1.622 176.498 174.700 0.294 0.000 1.042 81 T CA 4.376 66.772 62.100 0.492 0.000 1.147 81 T CB -0.180 69.026 68.868 0.564 0.000 0.865 81 T HN -0.231 8.251 8.240 0.432 0.017 0.421 82 V N 1.475 121.487 119.914 0.162 0.000 2.392 82 V HA -0.418 3.748 4.120 0.077 0.000 0.249 82 V C 0.748 176.896 176.094 0.090 0.000 1.059 82 V CA 2.640 64.983 62.300 0.072 0.000 1.051 82 V CB -0.796 31.015 31.823 -0.020 0.000 0.658 82 V HN -0.378 7.910 8.190 0.163 0.000 0.455 83 A N -1.088 121.757 122.820 0.042 0.000 1.872 83 A HA -0.295 4.061 4.320 0.060 0.000 0.214 83 A C 1.768 179.423 177.584 0.118 0.000 1.187 83 A CA 3.382 55.443 52.037 0.041 0.000 0.614 83 A CB -0.631 18.347 19.000 -0.036 0.000 0.826 83 A HN -0.189 7.964 8.150 0.030 0.015 0.442 84 T N 2.220 116.844 114.554 0.116 0.000 2.759 84 T HA -0.307 4.060 4.350 0.028 0.000 0.269 84 T C 1.881 176.634 174.700 0.087 0.000 1.042 84 T CA 4.211 66.343 62.100 0.053 0.000 1.140 84 T CB -0.587 68.176 68.868 -0.176 0.000 0.864 84 T HN -0.411 7.919 8.240 0.151 0.000 0.455 85 L N 0.689 121.985 121.223 0.121 0.000 2.141 85 L HA -0.301 3.921 4.340 -0.196 0.000 0.209 85 L C 1.439 178.237 176.870 -0.120 0.000 1.094 85 L CA 3.076 57.876 54.840 -0.066 0.000 0.763 85 L CB -0.525 41.560 42.059 0.044 0.000 0.908 85 L HN -0.167 8.155 8.230 0.173 0.011 0.437 86 Y N 0.692 120.982 120.300 -0.018 0.000 2.151 86 Y HA -0.404 4.215 4.550 0.115 0.000 0.284 86 Y C 2.320 178.200 175.900 -0.032 0.000 1.166 86 Y CA 3.482 61.594 58.100 0.020 0.000 1.163 86 Y CB -0.358 38.097 38.460 -0.008 0.000 0.974 86 Y HN -0.358 7.926 8.280 0.218 0.128 0.511 87 C N -3.246 116.163 119.300 0.181 0.000 2.453 87 C HA -0.435 4.117 4.460 0.154 0.000 0.277 87 C C 1.984 176.947 174.990 -0.045 0.000 1.262 87 C CA 3.994 63.064 59.018 0.087 0.000 1.718 87 C CB -0.904 26.863 27.740 0.045 0.000 2.031 87 C HN -0.212 8.114 8.230 0.165 0.002 0.480 88 V N -0.544 119.259 119.914 -0.184 0.000 2.660 88 V HA -0.387 3.637 4.120 -0.161 0.000 0.257 88 V C 0.902 176.757 176.094 -0.399 0.000 1.088 88 V CA 3.462 65.567 62.300 -0.325 0.000 1.106 88 V CB -0.568 30.973 31.823 -0.471 0.000 0.686 88 V HN -0.242 7.791 8.190 -0.155 0.064 0.481 89 H N -4.798 114.246 119.070 -0.042 0.000 2.874 89 H HA 0.270 4.783 4.556 -0.072 0.000 0.264 89 H C 0.369 175.646 175.328 -0.084 0.000 1.007 89 H CA 0.422 56.414 56.048 -0.094 0.000 1.207 89 H CB 0.657 30.313 29.762 -0.176 0.000 1.487 89 H HN -0.334 7.576 8.280 -0.334 0.169 0.505 90 Q N -1.719 118.106 119.800 0.041 0.000 2.581 90 Q HA 0.084 4.449 4.340 0.041 0.000 0.222 90 Q C 0.802 176.840 176.000 0.063 0.000 0.904 90 Q CA 1.200 57.044 55.803 0.067 0.000 0.923 90 Q CB 2.501 31.346 28.738 0.178 0.000 1.117 90 Q HN -0.075 8.091 8.270 0.030 0.123 0.618 91 R N -3.064 117.473 120.500 0.061 0.000 2.107 91 R HA 0.120 4.482 4.340 0.038 0.000 0.195 91 R C 0.460 176.771 176.300 0.018 0.000 1.214 91 R CA 0.190 56.314 56.100 0.040 0.000 1.129 91 R CB 2.856 33.183 30.300 0.045 0.000 1.045 91 R HN -0.403 7.911 8.270 0.073 0.000 0.489 92 I N -4.423 116.151 120.570 0.007 0.000 5.432 92 I HA -0.264 3.922 4.170 -0.028 -0.034 0.271 92 I C -0.896 175.220 176.117 -0.001 0.000 1.813 92 I CA 0.839 62.133 61.300 -0.010 0.000 2.034 92 I CB -1.282 36.712 38.000 -0.011 0.000 3.341 92 I HN -0.191 7.964 8.210 0.016 0.064 0.169 93 E N 1.065 121.269 120.200 0.006 0.000 2.354 93 E HA -0.012 4.340 4.350 0.003 0.000 0.260 93 E C -1.200 175.401 176.600 0.002 0.000 1.405 93 E CA -1.461 54.941 56.400 0.005 0.000 1.728 93 E CB -1.167 28.537 29.700 0.008 0.000 1.471 93 E HN 0.085 8.389 8.360 0.011 0.063 0.441 94 I N 1.874 122.442 120.570 -0.003 0.000 2.325 94 I HA -0.023 4.145 4.170 -0.003 0.000 0.291 94 I C -1.157 174.952 176.117 -0.013 0.000 1.019 94 I CA -0.080 61.215 61.300 -0.008 0.000 1.302 94 I CB 0.451 38.440 38.000 -0.018 0.000 1.401 94 I HN -0.583 7.523 8.210 -0.005 0.101 0.485 95 K N 5.467 125.860 120.400 -0.011 0.000 2.350 95 K HA 0.041 4.352 4.320 -0.014 0.000 0.196 95 K C -0.993 175.595 176.600 -0.020 0.000 1.084 95 K CA 0.556 56.835 56.287 -0.014 0.000 0.967 95 K CB 1.595 34.089 32.500 -0.011 0.000 0.950 95 K HN 0.398 8.644 8.250 -0.008 0.000 0.512 96 D N -4.816 115.574 120.400 -0.016 0.000 2.579 96 D HA 0.278 4.986 4.640 -0.025 -0.084 0.257 96 D C -0.330 175.974 176.300 0.005 0.000 1.176 96 D CA -0.409 53.580 54.000 -0.018 0.000 0.914 96 D CB 4.055 44.838 40.800 -0.028 0.000 1.431 96 D HN -0.688 7.675 8.370 -0.011 0.000 0.454 97 T N 1.932 116.494 114.554 0.015 0.000 2.904 97 T HA -0.173 4.251 4.350 0.124 0.000 0.267 97 T C 1.367 176.085 174.700 0.029 0.000 1.059 97 T CA 3.347 65.488 62.100 0.069 0.000 1.137 97 T CB 0.219 69.100 68.868 0.022 0.000 0.879 97 T HN 0.124 8.345 8.240 -0.032 0.000 0.467 98 K N 1.409 121.807 120.400 -0.003 0.000 2.103 98 K HA -0.400 3.924 4.320 0.007 0.000 0.207 98 K C 1.612 178.217 176.600 0.009 0.000 1.048 98 K CA 3.809 60.096 56.287 0.000 0.000 0.930 98 K CB -0.502 31.989 32.500 -0.014 0.000 0.716 98 K HN 0.209 8.428 8.250 -0.023 0.017 0.444 99 E N -2.803 117.400 120.200 0.005 0.000 2.216 99 E HA -0.161 4.191 4.350 0.005 0.000 0.192 99 E C 1.378 177.985 176.600 0.011 0.000 0.988 99 E CA 2.665 59.069 56.400 0.006 0.000 0.834 99 E CB -0.333 29.368 29.700 0.001 0.000 0.772 99 E HN -0.090 8.261 8.360 0.001 0.009 0.479 100 A N 0.922 123.754 122.820 0.020 0.000 1.877 100 A HA -0.157 4.175 4.320 0.020 0.000 0.216 100 A C 2.170 179.767 177.584 0.021 0.000 1.186 100 A CA 3.127 55.179 52.037 0.025 0.000 0.620 100 A CB -0.421 18.604 19.000 0.041 0.000 0.822 100 A HN -0.614 7.415 8.150 0.022 0.134 0.443 101 L N -5.265 115.981 121.223 0.039 0.000 2.217 101 L HA -0.355 4.008 4.340 0.037 0.000 0.211 101 L C 2.246 179.132 176.870 0.026 0.000 1.107 101 L CA 2.400 57.270 54.840 0.050 0.000 0.783 101 L CB -0.929 41.190 42.059 0.099 0.000 0.919 101 L HN -0.382 7.876 8.230 0.048 0.000 0.442 102 D N 0.851 121.261 120.400 0.016 0.000 2.085 102 D HA -0.208 4.439 4.640 0.011 0.000 0.199 102 D C 2.223 178.517 176.300 -0.010 0.000 0.981 102 D CA 4.029 58.032 54.000 0.006 0.000 0.834 102 D CB -0.173 40.630 40.800 0.006 0.000 0.992 102 D HN -0.637 7.623 8.370 0.019 0.121 0.457 103 K N -0.320 120.073 120.400 -0.012 0.000 2.057 103 K HA -0.284 4.028 4.320 -0.014 0.000 0.207 103 K C 2.458 179.021 176.600 -0.061 0.000 1.049 103 K CA 3.153 59.429 56.287 -0.019 0.000 0.931 103 K CB 0.017 32.516 32.500 -0.002 0.000 0.714 103 K HN -0.418 7.830 8.250 -0.004 0.000 0.440 104 I N -0.647 119.864 120.570 -0.097 0.000 2.361 104 I HA -0.363 3.589 4.170 -0.363 0.000 0.251 104 I C 0.840 176.823 176.117 -0.223 0.000 1.133 104 I CA 2.161 63.300 61.300 -0.267 0.000 1.413 104 I CB -0.403 37.418 38.000 -0.298 0.000 1.073 104 I HN -0.287 7.888 8.210 -0.059 0.000 0.424 105 E N 0.184 120.329 120.200 -0.092 0.000 2.208 105 E HA -0.373 3.961 4.350 -0.027 0.000 0.193 105 E C 2.171 178.748 176.600 -0.039 0.000 0.988 105 E CA 3.143 59.522 56.400 -0.035 0.000 0.828 105 E CB -0.395 29.314 29.700 0.015 0.000 0.763 105 E HN -0.301 7.814 8.360 -0.060 0.209 0.478 106 E N -0.963 119.212 120.200 -0.043 0.000 2.152 106 E HA -0.257 4.085 4.350 -0.014 0.000 0.192 106 E C 1.676 178.258 176.600 -0.030 0.000 0.983 106 E CA 2.630 59.015 56.400 -0.025 0.000 0.818 106 E CB 0.039 29.729 29.700 -0.016 0.000 0.758 106 E HN -0.409 7.775 8.360 -0.049 0.147 0.467 107 E N -1.985 118.178 120.200 -0.061 0.000 2.033 107 E HA -0.150 4.195 4.350 -0.009 0.000 0.189 107 E C 2.677 179.252 176.600 -0.042 0.000 0.979 107 E CA 2.411 58.785 56.400 -0.044 0.000 0.802 107 E CB 0.201 29.867 29.700 -0.057 0.000 0.763 107 E HN -0.771 7.425 8.360 -0.095 0.106 0.449 108 Q N -1.380 118.364 119.800 -0.092 0.000 2.016 108 Q HA -0.256 4.208 4.340 -0.012 -0.132 0.200 108 Q C 2.169 178.166 176.000 -0.005 0.000 0.978 108 Q CA 2.890 58.667 55.803 -0.043 0.000 0.833 108 Q CB 0.162 28.860 28.738 -0.067 0.000 0.895 108 Q HN -0.459 7.710 8.270 -0.168 0.000 0.427 109 N N -1.880 116.816 118.700 -0.006 0.000 2.520 109 N HA -0.192 4.558 4.740 0.016 0.000 0.185 109 N C 1.248 176.762 175.510 0.006 0.000 1.068 109 N CA 1.734 54.789 53.050 0.007 0.000 0.911 109 N CB -0.205 38.286 38.487 0.007 0.000 0.961 109 N HN -0.421 7.945 8.380 -0.022 0.000 0.446 110 K N -1.143 119.259 120.400 0.003 0.000 2.525 110 K HA -0.086 4.238 4.320 0.007 0.000 0.192 110 K C 1.506 178.114 176.600 0.013 0.000 1.029 110 K CA 1.127 57.419 56.287 0.008 0.000 1.029 110 K CB -0.383 32.121 32.500 0.007 0.000 0.814 110 K HN -0.816 7.241 8.250 -0.004 0.190 0.503 111 S N 0.319 116.028 115.700 0.016 0.000 2.469 111 S HA -0.270 4.212 4.470 0.021 0.000 0.238 111 S C 1.129 175.738 174.600 0.016 0.000 0.998 111 S CA 2.463 60.675 58.200 0.019 0.000 0.957 111 S CB -0.387 62.827 63.200 0.024 0.000 0.764 111 S HN -0.365 7.868 8.310 0.015 0.086 0.514 112 K N -0.225 120.183 120.400 0.014 0.000 2.148 112 K HA -0.220 4.107 4.320 0.012 0.000 0.204 112 K C 1.092 177.698 176.600 0.011 0.000 1.050 112 K CA 1.794 58.088 56.287 0.012 0.000 0.942 112 K CB 0.269 32.775 32.500 0.010 0.000 0.724 112 K HN -0.741 7.463 8.250 0.013 0.053 0.446 113 K N 0.129 120.536 120.400 0.011 0.000 2.559 113 K HA 0.067 4.393 4.320 0.009 0.000 0.236 113 K C -0.851 175.756 176.600 0.012 0.000 1.185 113 K CA -1.550 54.743 56.287 0.010 0.000 1.157 113 K CB -0.794 31.712 32.500 0.009 0.000 1.782 113 K HN -0.599 7.540 8.250 0.011 0.118 0.419 114 K N 0.911 121.318 120.400 0.012 0.000 3.192 114 K HA 0.029 4.358 4.320 0.015 0.000 0.269 114 K C -0.676 175.931 176.600 0.012 0.000 1.270 114 K CA -0.418 55.877 56.287 0.014 0.000 1.249 114 K CB -1.778 30.731 32.500 0.014 0.000 1.528 114 K HN -0.410 7.794 8.250 0.012 0.053 0.360 115 A N 0.490 123.317 122.820 0.011 0.000 2.423 115 A HA 0.201 4.527 4.320 0.009 0.000 0.246 115 A C -0.006 177.584 177.584 0.010 0.000 1.278 115 A CA 0.139 52.181 52.037 0.009 0.000 0.903 115 A CB 0.462 19.466 19.000 0.008 0.000 0.997 115 A HN -0.140 7.930 8.150 0.011 0.087 0.510 116 Q N -2.121 117.686 119.800 0.011 0.000 2.699 116 Q HA 0.203 4.549 4.340 0.010 0.000 0.240 116 Q C -0.554 175.453 176.000 0.012 0.000 1.033 116 Q CA -0.760 55.049 55.803 0.011 0.000 0.938 116 Q CB 1.397 30.142 28.738 0.013 0.000 1.312 116 Q HN -0.316 7.890 8.270 0.012 0.071 0.507 117 Q N -2.850 116.957 119.800 0.012 0.000 2.396 117 Q HA -0.039 4.307 4.340 0.011 0.000 0.220 117 Q C 0.106 176.114 176.000 0.014 0.000 0.900 117 Q CA 0.529 56.339 55.803 0.011 0.000 0.925 117 Q CB 0.036 28.780 28.738 0.010 0.000 1.065 117 Q HN 0.239 8.516 8.270 0.011 0.000 0.535 118 A N 1.129 123.958 122.820 0.016 0.000 2.412 118 A HA 0.277 4.608 4.320 0.019 0.000 0.334 118 A C -1.180 176.418 177.584 0.024 0.000 1.419 118 A CA -0.404 51.645 52.037 0.019 0.000 0.930 118 A CB -0.526 18.486 19.000 0.019 0.000 1.149 118 A HN -0.171 7.988 8.150 0.015 0.000 0.515 119 A N 3.263 126.099 122.820 0.026 0.000 2.312 119 A HA 0.330 4.668 4.320 0.030 0.000 0.310 119 A C -1.583 176.027 177.584 0.043 0.000 1.139 119 A CA -0.400 51.656 52.037 0.031 0.000 0.886 119 A CB 1.646 20.662 19.000 0.027 0.000 1.350 119 A HN 0.298 8.462 8.150 0.024 0.000 0.479 120 A N 0.000 122.851 122.820 0.051 0.000 2.254 120 A HA 0.000 4.364 4.320 0.073 0.000 0.244 120 A CA 0.000 52.083 52.037 0.077 0.000 0.836 120 A CB 0.000 19.065 19.000 0.108 0.000 0.831 120 A HN 0.000 8.176 8.150 0.043 0.000 0.486