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 2jm5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMVSPEEAVK WGESFDKLLS HRDGLEAFTR FLKTEFSEEN IEFWIACEDF DATA SEQUENCE KKSKGPQQIH LKAKAIYEKF IQTDAPKEVN LDFHTKEVIT NSITQPTLHS DATA SEQUENCE FDAAQSRVYQ LMEQDSYTRF LKSDIYLDLM EGRP 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 S HA 0.000 4.566 4.470 0.161 0.000 0.327 1 S C 0.000 174.684 174.600 0.140 0.000 1.055 1 S CA 0.000 58.290 58.200 0.150 0.000 1.107 1 S CB 0.000 63.314 63.200 0.189 0.000 0.593 2 M N 6.621 126.318 119.600 0.161 0.000 2.073 2 M HA 0.176 4.718 4.480 0.104 0.000 0.261 2 M C -2.346 174.052 176.300 0.164 0.000 0.928 2 M CA 0.679 56.056 55.300 0.128 0.000 1.006 2 M CB 1.243 33.899 32.600 0.092 0.000 1.893 2 M HN 0.626 9.431 8.290 0.194 -0.398 0.440 3 V N 5.817 125.810 119.914 0.132 0.000 2.588 3 V HA 0.364 4.568 4.120 0.140 0.000 0.304 3 V C -1.357 174.701 176.094 -0.060 0.000 1.042 3 V CA -1.503 60.842 62.300 0.074 0.000 0.877 3 V CB 2.435 34.287 31.823 0.048 0.000 0.996 3 V HN 0.055 8.307 8.190 0.103 0.000 0.425 4 S N 8.392 124.045 115.700 -0.077 0.000 2.549 4 S HA 0.289 4.712 4.470 -0.079 0.000 0.279 4 S C -0.498 173.985 174.600 -0.196 0.000 1.321 4 S CA -1.616 56.522 58.200 -0.104 0.000 1.054 4 S CB -0.358 62.803 63.200 -0.066 0.000 0.899 4 S HN 0.150 8.438 8.310 -0.037 0.000 0.497 5 P HA -0.234 4.175 4.420 -0.268 -0.150 0.217 5 P C 1.629 178.798 177.300 -0.219 0.000 1.148 5 P CA 2.447 65.420 63.100 -0.212 0.000 0.834 5 P CB 0.173 31.783 31.700 -0.150 0.000 0.783 6 E N -2.796 117.303 120.200 -0.169 0.000 2.017 6 E HA -0.331 3.948 4.350 -0.118 0.000 0.193 6 E C 1.829 178.308 176.600 -0.201 0.000 0.997 6 E CA 3.676 59.991 56.400 -0.141 0.000 0.804 6 E CB -0.398 29.248 29.700 -0.091 0.000 0.757 6 E HN 0.448 8.694 8.360 -0.140 0.029 0.448 7 E N -0.057 119.989 120.200 -0.256 0.000 2.153 7 E HA -0.291 3.919 4.350 -0.234 0.000 0.194 7 E C 2.073 178.173 176.600 -0.834 0.000 0.988 7 E CA 2.394 58.570 56.400 -0.374 0.000 0.811 7 E CB -0.462 29.062 29.700 -0.294 0.000 0.746 7 E HN -0.622 7.611 8.360 -0.213 0.000 0.466 8 A N -1.479 120.816 122.820 -0.875 0.000 1.873 8 A HA -0.209 2.768 4.320 -2.239 0.000 0.215 8 A C 2.365 179.729 177.584 -0.367 0.000 1.186 8 A CA 3.034 54.429 52.037 -1.071 0.000 0.616 8 A CB -0.534 18.016 19.000 -0.751 0.000 0.823 8 A HN 0.079 7.781 8.150 -0.600 0.089 0.442 9 V N -3.760 116.026 119.914 -0.213 0.000 2.594 9 V HA -0.181 4.031 4.120 0.153 0.000 0.253 9 V C 2.310 178.458 176.094 0.091 0.000 1.069 9 V CA 2.494 64.799 62.300 0.009 0.000 1.082 9 V CB -0.687 31.113 31.823 -0.037 0.000 0.680 9 V HN 0.110 8.026 8.190 -0.275 0.109 0.469 10 K N -0.308 120.088 120.400 -0.006 0.000 2.283 10 K HA -0.154 4.381 4.320 0.095 -0.158 0.202 10 K C 2.318 179.086 176.600 0.280 0.000 1.048 10 K CA 2.332 58.669 56.287 0.082 0.000 0.948 10 K CB -0.676 31.832 32.500 0.014 0.000 0.742 10 K HN -0.168 7.882 8.250 -0.144 0.113 0.458 11 W N -0.732 120.673 121.300 0.174 0.000 2.519 11 W HA 0.097 4.829 4.660 0.121 0.000 0.266 11 W C 1.391 178.067 176.519 0.261 0.000 1.253 11 W CA 0.007 57.474 57.345 0.203 0.000 1.274 11 W CB -0.721 28.918 29.460 0.298 0.000 1.114 11 W HN -0.030 8.070 8.180 0.135 0.162 0.596 12 G N -3.976 105.089 108.800 0.443 0.000 3.026 12 G HA2 -0.086 4.005 3.960 0.218 0.000 0.208 12 G HA3 -0.086 4.026 3.960 0.253 0.000 0.208 12 G C -0.823 174.233 174.900 0.260 0.000 1.169 12 G CA 0.431 45.702 45.100 0.286 0.000 0.788 12 G HN -0.328 8.035 8.290 0.424 0.181 0.533 13 E N -2.035 118.331 120.200 0.277 0.000 2.572 13 E HA 0.223 4.687 4.350 0.190 0.000 0.220 13 E C -0.758 175.966 176.600 0.207 0.000 0.945 13 E CA -0.330 56.193 56.400 0.206 0.000 1.070 13 E CB 1.163 30.948 29.700 0.141 0.000 1.090 13 E HN -0.481 7.972 8.360 0.306 0.090 0.506 14 S N -0.316 115.526 115.700 0.236 0.000 2.614 14 S HA 0.179 4.718 4.470 0.116 0.000 0.259 14 S C -1.189 173.411 174.600 -0.001 0.000 1.118 14 S CA -0.992 57.283 58.200 0.125 0.000 1.065 14 S CB 1.626 64.883 63.200 0.094 0.000 1.121 14 S HN -0.660 7.726 8.310 0.312 0.112 0.458 15 F N 7.288 126.967 119.950 -0.452 0.000 2.202 15 F HA -0.227 3.615 4.527 -1.141 0.000 0.301 15 F C 0.895 176.415 175.800 -0.468 0.000 1.082 15 F CA 2.979 60.422 58.000 -0.929 0.000 1.313 15 F CB 0.752 38.917 39.000 -1.391 0.000 1.024 15 F HN 0.510 8.745 8.300 -0.109 0.000 0.495 16 D N -1.183 119.069 120.400 -0.247 0.000 2.144 16 D HA -0.389 4.130 4.640 -0.201 0.000 0.199 16 D C 2.043 178.195 176.300 -0.246 0.000 0.984 16 D CA 3.785 57.676 54.000 -0.181 0.000 0.834 16 D CB -0.219 40.566 40.800 -0.025 0.000 0.955 16 D HN 0.321 8.643 8.370 -0.052 0.016 0.465 17 K N -0.497 119.810 120.400 -0.156 0.000 2.025 17 K HA -0.267 4.023 4.320 -0.049 0.000 0.207 17 K C 2.068 178.523 176.600 -0.241 0.000 1.049 17 K CA 2.823 59.062 56.287 -0.080 0.000 0.933 17 K CB -0.121 32.428 32.500 0.082 0.000 0.714 17 K HN -0.868 7.200 8.250 -0.105 0.119 0.438 18 L N -0.009 120.964 121.223 -0.417 0.000 1.989 18 L HA -0.335 3.053 4.340 -1.587 0.000 0.211 18 L C 2.008 178.440 176.870 -0.731 0.000 1.071 18 L CA 3.319 57.664 54.840 -0.826 0.000 0.749 18 L CB -0.276 41.462 42.059 -0.536 0.000 0.890 18 L HN -0.477 7.582 8.230 -0.285 0.000 0.431 19 L N -3.679 117.110 121.223 -0.724 0.000 2.141 19 L HA -0.212 3.801 4.340 -0.544 0.000 0.209 19 L C 1.310 177.995 176.870 -0.308 0.000 1.094 19 L CA 2.257 56.734 54.840 -0.604 0.000 0.763 19 L CB -0.084 41.440 42.059 -0.892 0.000 0.908 19 L HN 0.245 7.976 8.230 -0.832 0.000 0.437 20 S N -4.053 111.483 115.700 -0.273 0.000 2.470 20 S HA -0.062 4.322 4.470 -0.143 0.000 0.225 20 S C -0.439 174.110 174.600 -0.085 0.000 1.006 20 S CA 2.382 60.489 58.200 -0.154 0.000 0.934 20 S CB 0.627 63.747 63.200 -0.134 0.000 0.778 20 S HN -0.363 7.739 8.310 -0.323 0.014 0.517 21 H N 2.663 121.602 119.070 -0.218 0.000 2.767 21 H HA 0.005 4.541 4.556 -0.034 0.000 0.316 21 H C 0.606 175.855 175.328 -0.131 0.000 1.059 21 H CA 0.866 56.837 56.048 -0.129 0.000 1.461 21 H CB 1.804 31.490 29.762 -0.128 0.000 1.475 21 H HN -0.364 7.667 8.280 -0.160 0.153 0.531 22 R N 6.165 126.518 120.500 -0.245 0.000 2.091 22 R HA -0.346 3.947 4.340 -0.078 0.000 0.238 22 R C 1.538 177.821 176.300 -0.029 0.000 1.136 22 R CA 3.573 59.600 56.100 -0.122 0.000 0.959 22 R CB -0.432 29.800 30.300 -0.114 0.000 0.856 22 R HN 0.672 8.694 8.270 -0.415 0.000 0.437 23 D N -3.546 116.891 120.400 0.062 0.000 2.269 23 D HA -0.162 4.603 4.640 0.208 0.000 0.208 23 D C 1.593 178.003 176.300 0.183 0.000 0.963 23 D CA 3.083 57.258 54.000 0.292 0.000 0.864 23 D CB -0.095 41.063 40.800 0.597 0.000 0.936 23 D HN -0.207 8.099 8.370 -0.107 0.000 0.505 24 G N -0.038 108.617 108.800 -0.242 0.000 2.441 24 G HA2 -0.090 3.135 3.960 -1.225 0.000 0.212 24 G HA3 -0.090 3.002 3.960 -1.692 -0.147 0.212 24 G C 0.910 175.565 174.900 -0.407 0.000 1.164 24 G CA 1.252 45.752 45.100 -1.000 0.000 0.811 24 G HN -0.295 7.773 8.290 -0.066 0.183 0.535 25 L N 0.891 121.960 121.223 -0.257 0.000 2.127 25 L HA -0.379 3.893 4.340 -0.114 0.000 0.211 25 L C 1.495 178.373 176.870 0.014 0.000 1.089 25 L CA 3.302 58.084 54.840 -0.097 0.000 0.757 25 L CB -0.098 41.933 42.059 -0.047 0.000 0.899 25 L HN 0.727 8.691 8.230 -0.264 0.108 0.434 26 E N -0.506 119.710 120.200 0.027 0.000 2.072 26 E HA -0.296 4.095 4.350 0.067 0.000 0.190 26 E C 1.867 178.559 176.600 0.153 0.000 0.982 26 E CA 2.644 59.095 56.400 0.086 0.000 0.803 26 E CB -0.576 29.185 29.700 0.102 0.000 0.755 26 E HN -0.355 7.900 8.360 -0.004 0.103 0.453 27 A N -0.589 122.365 122.820 0.223 0.000 1.898 27 A HA -0.203 4.351 4.320 0.390 0.000 0.216 27 A C 2.039 179.866 177.584 0.404 0.000 1.181 27 A CA 2.898 55.191 52.037 0.426 0.000 0.620 27 A CB -0.774 18.674 19.000 0.747 0.000 0.819 27 A HN -0.432 7.712 8.150 0.157 0.101 0.442 28 F N -1.781 118.112 119.950 -0.096 0.000 2.163 28 F HA -0.339 3.846 4.527 -0.571 0.000 0.297 28 F C 1.532 177.329 175.800 -0.005 0.000 1.094 28 F CA 3.169 60.963 58.000 -0.343 0.000 1.290 28 F CB 0.574 39.251 39.000 -0.537 0.000 1.017 28 F HN 0.479 8.734 8.300 0.102 0.106 0.483 29 T N 1.297 115.896 114.554 0.076 0.000 2.915 29 T HA -0.368 3.948 4.350 -0.057 0.000 0.269 29 T C 2.007 176.687 174.700 -0.034 0.000 1.071 29 T CA 3.776 65.875 62.100 -0.002 0.000 1.132 29 T CB -0.237 68.641 68.868 0.017 0.000 0.878 29 T HN 0.351 8.559 8.240 0.135 0.113 0.479 30 R N 0.555 121.084 120.500 0.047 0.000 2.073 30 R HA -0.360 3.975 4.340 -0.009 0.000 0.234 30 R C 2.070 178.390 176.300 0.032 0.000 1.134 30 R CA 3.844 59.974 56.100 0.050 0.000 0.952 30 R CB -0.384 29.995 30.300 0.131 0.000 0.850 30 R HN -0.414 7.816 8.270 0.105 0.103 0.433 31 F N 0.232 120.150 119.950 -0.054 0.000 2.216 31 F HA -0.286 4.227 4.527 -0.024 0.000 0.300 31 F C 1.240 176.909 175.800 -0.218 0.000 1.085 31 F CA 3.046 60.998 58.000 -0.080 0.000 1.326 31 F CB 0.106 39.134 39.000 0.048 0.000 1.027 31 F HN -0.647 7.821 8.300 0.279 0.000 0.497 32 L N -1.052 120.004 121.223 -0.278 0.000 2.209 32 L HA -0.246 3.861 4.340 -0.389 0.000 0.207 32 L C 1.130 177.832 176.870 -0.280 0.000 1.094 32 L CA 2.319 56.960 54.840 -0.331 0.000 0.790 32 L CB -0.120 41.755 42.059 -0.307 0.000 0.932 32 L HN -0.004 7.988 8.230 -0.202 0.117 0.447 33 K N -0.869 119.378 120.400 -0.256 0.000 2.062 33 K HA -0.250 3.889 4.320 -0.302 0.000 0.205 33 K C 2.842 179.129 176.600 -0.522 0.000 1.051 33 K CA 3.725 59.819 56.287 -0.322 0.000 0.941 33 K CB -0.314 32.047 32.500 -0.232 0.000 0.719 33 K HN 0.327 8.257 8.250 -0.201 0.199 0.440 34 T N 0.162 114.476 114.554 -0.400 0.000 2.803 34 T HA -0.270 3.825 4.350 -0.425 0.000 0.269 34 T C 0.349 174.813 174.700 -0.393 0.000 1.052 34 T CA 3.223 65.092 62.100 -0.386 0.000 1.136 34 T CB -0.016 68.713 68.868 -0.231 0.000 0.864 34 T HN -0.136 7.921 8.240 -0.305 0.000 0.467 35 E N -2.217 117.773 120.200 -0.349 0.000 2.501 35 E HA 0.019 4.356 4.350 -0.023 0.000 0.200 35 E C -0.755 175.876 176.600 0.052 0.000 1.016 35 E CA -0.896 55.421 56.400 -0.138 0.000 0.921 35 E CB -0.273 29.310 29.700 -0.196 0.000 1.034 35 E HN -0.458 7.642 8.360 -0.396 0.022 0.468 36 F N -2.719 117.167 119.950 -0.106 0.000 2.576 36 F HA -0.302 4.245 4.527 -0.064 -0.058 0.316 36 F C -0.980 174.781 175.800 -0.066 0.000 1.063 36 F CA 1.113 59.070 58.000 -0.071 0.000 1.093 36 F CB -2.340 36.631 39.000 -0.050 0.000 1.399 36 F HN -0.194 7.576 8.300 -0.537 0.208 0.819 37 S N -3.295 112.411 115.700 0.010 0.000 3.093 37 S HA 0.331 5.016 4.470 0.050 -0.185 0.251 37 S C 0.494 175.077 174.600 -0.028 0.000 0.905 37 S CA -0.345 57.857 58.200 0.003 0.000 1.124 37 S CB 1.447 64.627 63.200 -0.032 0.000 1.124 37 S HN 0.131 8.390 8.310 -0.084 0.000 0.574 38 E N 1.746 121.925 120.200 -0.034 0.000 2.418 38 E HA -0.358 3.939 4.350 -0.089 0.000 0.197 38 E C 0.083 176.658 176.600 -0.043 0.000 1.026 38 E CA 2.522 58.886 56.400 -0.060 0.000 0.862 38 E CB -0.641 29.016 29.700 -0.072 0.000 0.799 38 E HN 0.243 8.599 8.360 -0.006 0.000 0.518 39 E N -2.465 117.751 120.200 0.027 0.000 2.511 39 E HA -0.190 4.177 4.350 0.029 0.000 0.196 39 E C 0.390 176.946 176.600 -0.075 0.000 1.066 39 E CA 0.802 57.247 56.400 0.074 0.000 0.871 39 E CB -1.457 28.451 29.700 0.345 0.000 0.863 39 E HN 0.392 8.725 8.360 0.057 0.061 0.520 40 N N -0.317 118.318 118.700 -0.108 0.000 2.220 40 N HA -0.050 4.554 4.740 -0.226 0.000 0.182 40 N C 1.273 176.550 175.510 -0.389 0.000 1.023 40 N CA 2.134 55.070 53.050 -0.190 0.000 0.856 40 N CB 0.494 38.927 38.487 -0.091 0.000 0.997 40 N HN -0.610 7.660 8.380 -0.062 0.073 0.429 41 I N 1.237 121.580 120.570 -0.379 0.000 2.315 41 I HA -0.396 3.056 4.170 -1.197 0.000 0.248 41 I C 1.621 177.185 176.117 -0.922 0.000 1.117 41 I CA 3.000 63.852 61.300 -0.745 0.000 1.404 41 I CB 0.200 38.031 38.000 -0.281 0.000 1.071 41 I HN -0.736 7.357 8.210 -0.195 0.000 0.419 42 E N -1.486 118.437 120.200 -0.461 0.000 2.481 42 E HA -0.229 3.893 4.350 -0.381 0.000 0.195 42 E C 2.073 178.446 176.600 -0.378 0.000 1.047 42 E CA 1.858 58.059 56.400 -0.331 0.000 0.867 42 E CB -0.456 29.162 29.700 -0.137 0.000 0.858 42 E HN -0.373 7.797 8.360 -0.313 0.003 0.513 43 F N 2.458 121.984 119.950 -0.706 0.000 2.051 43 F HA -0.320 3.338 4.527 -1.448 0.000 0.296 43 F C 0.958 176.477 175.800 -0.468 0.000 1.122 43 F CA 3.542 60.994 58.000 -0.913 0.000 1.201 43 F CB 0.151 38.661 39.000 -0.817 0.000 0.978 43 F HN -0.246 7.548 8.300 -0.414 0.257 0.472 44 W N -4.980 116.303 121.300 -0.029 0.000 2.584 44 W HA -0.036 4.409 4.660 -0.359 0.000 0.264 44 W C 1.558 178.029 176.519 -0.079 0.000 1.264 44 W CA 0.344 57.641 57.345 -0.080 0.000 1.306 44 W CB -0.821 28.719 29.460 0.134 0.000 1.110 44 W HN -0.587 7.317 8.180 -0.461 0.000 0.606 45 I N 2.066 122.685 120.570 0.083 0.000 2.286 45 I HA -0.600 3.751 4.170 0.302 0.000 0.248 45 I C 1.869 178.013 176.117 0.044 0.000 1.115 45 I CA 3.473 64.838 61.300 0.108 0.000 1.392 45 I CB -0.547 37.422 38.000 -0.052 0.000 1.065 45 I HN -0.395 7.530 8.210 -0.340 0.081 0.418 46 A N 0.401 123.177 122.820 -0.073 0.000 1.898 46 A HA -0.349 3.979 4.320 0.013 0.000 0.216 46 A C 1.598 179.195 177.584 0.021 0.000 1.181 46 A CA 3.329 55.334 52.037 -0.054 0.000 0.620 46 A CB -1.105 17.813 19.000 -0.136 0.000 0.819 46 A HN 0.097 7.941 8.150 -0.182 0.196 0.442 47 C N -2.210 117.063 119.300 -0.044 0.000 2.432 47 C HA -0.436 4.261 4.460 0.395 0.000 0.277 47 C C 2.043 177.200 174.990 0.278 0.000 1.249 47 C CA 4.980 64.115 59.018 0.195 0.000 1.725 47 C CB -1.135 26.666 27.740 0.102 0.000 2.028 47 C HN -0.322 7.710 8.230 -0.192 0.083 0.477 48 E N -1.056 119.263 120.200 0.197 0.000 2.274 48 E HA -0.182 4.210 4.350 0.071 0.000 0.194 48 E C 1.915 178.555 176.600 0.067 0.000 0.996 48 E CA 2.112 58.583 56.400 0.118 0.000 0.840 48 E CB -0.794 28.986 29.700 0.133 0.000 0.772 48 E HN 0.335 8.712 8.360 0.209 0.109 0.491 49 D N -0.133 120.333 120.400 0.110 0.000 2.144 49 D HA -0.257 4.421 4.640 0.064 0.000 0.200 49 D C 1.958 178.343 176.300 0.142 0.000 0.978 49 D CA 3.116 57.175 54.000 0.099 0.000 0.833 49 D CB 0.180 41.038 40.800 0.096 0.000 0.961 49 D HN -0.280 8.055 8.370 0.128 0.111 0.470 50 F N -0.014 119.959 119.950 0.039 0.000 2.206 50 F HA -0.206 4.350 4.527 0.048 0.000 0.298 50 F C 1.567 177.390 175.800 0.038 0.000 1.090 50 F CA 1.469 59.504 58.000 0.057 0.000 1.323 50 F CB 0.341 39.404 39.000 0.105 0.000 1.028 50 F HN -0.290 8.098 8.300 0.318 0.103 0.492 51 K N -0.137 120.053 120.400 -0.350 0.000 2.211 51 K HA -0.312 3.768 4.320 -0.679 -0.167 0.204 51 K C 0.963 177.409 176.600 -0.257 0.000 1.047 51 K CA 2.470 58.486 56.287 -0.452 0.000 0.935 51 K CB -0.342 31.933 32.500 -0.374 0.000 0.728 51 K HN 0.004 7.997 8.250 -0.133 0.178 0.452 52 K N -3.978 116.350 120.400 -0.121 0.000 2.439 52 K HA -0.129 4.139 4.320 -0.087 0.000 0.197 52 K C 0.166 176.739 176.600 -0.045 0.000 1.041 52 K CA 0.875 57.122 56.287 -0.067 0.000 0.970 52 K CB -0.076 32.413 32.500 -0.018 0.000 0.773 52 K HN -0.631 7.427 8.250 -0.074 0.147 0.479 53 S N -0.607 115.073 115.700 -0.033 0.000 2.601 53 S HA -0.048 4.434 4.470 0.020 0.000 0.271 53 S C -0.684 173.901 174.600 -0.025 0.000 1.305 53 S CA -0.085 58.122 58.200 0.012 0.000 1.022 53 S CB 0.840 64.102 63.200 0.103 0.000 0.940 53 S HN -0.281 7.807 8.310 -0.058 0.187 0.525 54 K N 1.924 122.323 120.400 -0.001 0.000 2.438 54 K HA 0.108 4.407 4.320 -0.035 0.000 0.206 54 K C -0.028 176.581 176.600 0.014 0.000 1.081 54 K CA -0.703 55.577 56.287 -0.012 0.000 1.053 54 K CB -0.112 32.376 32.500 -0.019 0.000 0.908 54 K HN -0.104 8.156 8.250 0.016 0.000 0.556 55 G N 2.870 111.695 108.800 0.041 0.000 2.350 55 G HA2 0.410 4.392 3.960 0.038 0.000 0.306 55 G HA3 0.410 4.402 3.960 0.054 0.000 0.306 55 G C -1.805 173.148 174.900 0.088 0.000 1.094 55 G CA -2.079 43.053 45.100 0.053 0.000 0.953 55 G HN -0.641 7.623 8.290 0.050 0.055 0.420 56 P HA -0.228 4.280 4.420 0.147 0.000 0.218 56 P C 0.859 178.288 177.300 0.216 0.000 1.148 56 P CA 1.958 65.141 63.100 0.138 0.000 0.822 56 P CB 0.384 32.146 31.700 0.102 0.000 0.784 57 Q N -3.845 116.023 119.800 0.113 0.000 2.119 57 Q HA -0.255 4.086 4.340 0.002 0.000 0.201 57 Q C 2.225 178.302 176.000 0.130 0.000 0.972 57 Q CA 2.980 58.820 55.803 0.061 0.000 0.847 57 Q CB -1.902 26.827 28.738 -0.014 0.000 0.903 57 Q HN 0.456 8.753 8.270 0.072 0.016 0.433 58 Q N 0.326 120.205 119.800 0.132 0.000 2.230 58 Q HA -0.187 4.217 4.340 0.105 0.000 0.202 58 Q C 2.096 178.221 176.000 0.208 0.000 0.963 58 Q CA 2.253 58.140 55.803 0.139 0.000 0.866 58 Q CB -0.739 28.073 28.738 0.123 0.000 0.931 58 Q HN -0.526 7.702 8.270 0.115 0.110 0.452 59 I N -0.120 120.622 120.570 0.286 0.000 2.163 59 I HA -0.524 4.135 4.170 0.815 0.000 0.243 59 I C 1.772 177.999 176.117 0.183 0.000 1.085 59 I CA 2.957 64.518 61.300 0.435 0.000 1.347 59 I CB -1.423 36.787 38.000 0.351 0.000 1.044 59 I HN -0.117 8.122 8.210 0.247 0.120 0.408 60 H N -0.439 118.668 119.070 0.062 0.000 2.319 60 H HA -0.284 4.258 4.556 -0.024 0.000 0.299 60 H C 2.925 178.228 175.328 -0.040 0.000 1.092 60 H CA 4.166 60.211 56.048 -0.006 0.000 1.302 60 H CB 0.313 30.073 29.762 -0.003 0.000 1.373 60 H HN -0.743 7.706 8.280 0.418 0.082 0.497 61 L N -1.213 120.080 121.223 0.115 0.000 1.961 61 L HA -0.422 3.948 4.340 0.050 0.000 0.210 61 L C 1.996 178.845 176.870 -0.034 0.000 1.072 61 L CA 3.277 58.143 54.840 0.044 0.000 0.749 61 L CB -0.433 41.656 42.059 0.050 0.000 0.889 61 L HN -0.462 7.782 8.230 0.165 0.086 0.432 62 K N -1.570 118.778 120.400 -0.087 0.000 2.063 62 K HA -0.424 3.826 4.320 -0.117 0.000 0.208 62 K C 2.442 178.763 176.600 -0.464 0.000 1.048 62 K CA 3.476 59.623 56.287 -0.232 0.000 0.928 62 K CB -0.266 32.143 32.500 -0.152 0.000 0.713 62 K HN 0.264 8.408 8.250 -0.009 0.101 0.442 63 A N -0.710 121.715 122.820 -0.658 0.000 1.858 63 A HA -0.252 3.960 4.320 -0.180 0.000 0.216 63 A C 2.001 179.648 177.584 0.106 0.000 1.190 63 A CA 3.343 55.178 52.037 -0.338 0.000 0.617 63 A CB -0.785 17.995 19.000 -0.367 0.000 0.827 63 A HN 0.354 8.037 8.150 -0.598 0.108 0.443 64 K N -1.509 118.896 120.400 0.008 0.000 2.211 64 K HA -0.313 4.136 4.320 0.215 0.000 0.203 64 K C 2.253 178.953 176.600 0.167 0.000 1.050 64 K CA 3.021 59.383 56.287 0.126 0.000 0.945 64 K CB -0.105 32.430 32.500 0.059 0.000 0.732 64 K HN -0.187 8.019 8.250 -0.074 0.000 0.451 65 A N 0.507 123.361 122.820 0.057 0.000 1.858 65 A HA -0.248 4.086 4.320 0.023 0.000 0.216 65 A C 1.908 179.503 177.584 0.018 0.000 1.190 65 A CA 3.191 55.240 52.037 0.019 0.000 0.617 65 A CB -0.559 18.428 19.000 -0.022 0.000 0.827 65 A HN 0.070 8.122 8.150 0.003 0.100 0.443 66 I N -1.789 118.787 120.570 0.009 0.000 2.315 66 I HA -0.543 3.694 4.170 0.112 0.000 0.248 66 I C 1.464 177.665 176.117 0.141 0.000 1.117 66 I CA 3.636 64.930 61.300 -0.010 0.000 1.404 66 I CB -0.091 37.607 38.000 -0.503 0.000 1.071 66 I HN -0.364 7.829 8.210 -0.028 0.000 0.419 67 Y N 0.629 121.024 120.300 0.159 0.000 2.049 67 Y HA -0.623 4.171 4.550 0.407 0.000 0.277 67 Y C 1.431 177.416 175.900 0.142 0.000 1.143 67 Y CA 4.093 62.353 58.100 0.266 0.000 1.115 67 Y CB -0.052 38.552 38.460 0.241 0.000 0.975 67 Y HN 0.372 8.800 8.280 0.428 0.109 0.487 68 E N -3.850 116.365 120.200 0.025 0.000 2.268 68 E HA -0.432 3.743 4.350 -0.291 0.000 0.195 68 E C 1.626 178.136 176.600 -0.150 0.000 0.995 68 E CA 2.498 58.826 56.400 -0.119 0.000 0.836 68 E CB -0.201 29.500 29.700 0.001 0.000 0.763 68 E HN -0.083 8.307 8.360 0.227 0.106 0.491 69 K N -2.349 117.944 120.400 -0.178 0.000 2.284 69 K HA -0.113 4.013 4.320 -0.323 0.000 0.198 69 K C 1.589 177.906 176.600 -0.471 0.000 1.048 69 K CA 2.652 58.698 56.287 -0.402 0.000 0.987 69 K CB 0.628 32.754 32.500 -0.625 0.000 0.800 69 K HN -0.553 7.506 8.250 -0.100 0.131 0.486 70 F N -3.417 116.537 119.950 0.007 0.000 2.212 70 F HA 0.115 4.686 4.527 0.073 0.000 0.262 70 F C 1.155 177.013 175.800 0.095 0.000 0.906 70 F CA 2.540 60.601 58.000 0.102 0.000 1.127 70 F CB 1.868 41.046 39.000 0.297 0.000 1.178 70 F HN -0.269 7.949 8.300 0.045 0.110 0.779 71 I N -1.627 119.140 120.570 0.329 0.000 2.454 71 I HA -0.297 4.051 4.170 0.298 0.000 0.254 71 I C 0.366 176.465 176.117 -0.030 0.000 1.156 71 I CA 1.161 62.590 61.300 0.215 0.000 1.433 71 I CB -1.201 37.009 38.000 0.350 0.000 1.082 71 I HN -0.867 7.556 8.210 0.355 0.000 0.432 72 Q N -2.215 117.485 119.800 -0.167 0.000 2.373 72 Q HA 0.044 4.247 4.340 -0.228 0.000 0.255 72 Q C 0.644 176.610 176.000 -0.056 0.000 0.980 72 Q CA 0.387 56.078 55.803 -0.187 0.000 0.882 72 Q CB 1.095 29.694 28.738 -0.232 0.000 1.249 72 Q HN -0.411 7.727 8.270 -0.152 0.041 0.438 73 T N 2.197 116.732 114.554 -0.032 0.000 2.852 73 T HA -0.177 4.291 4.350 0.020 -0.106 0.256 73 T C 0.681 175.373 174.700 -0.014 0.000 1.038 73 T CA 3.306 65.409 62.100 0.005 0.000 1.141 73 T CB 0.215 69.103 68.868 0.034 0.000 0.869 73 T HN 0.192 8.403 8.240 -0.049 0.000 0.439 74 D N 2.546 122.929 120.400 -0.028 0.000 2.508 74 D HA -0.033 4.591 4.640 -0.026 0.000 0.224 74 D C -1.810 174.455 176.300 -0.059 0.000 1.171 74 D CA -0.214 53.766 54.000 -0.034 0.000 1.006 74 D CB -0.442 40.344 40.800 -0.024 0.000 1.073 74 D HN -0.015 8.338 8.370 -0.028 0.000 0.513 75 A N 3.528 126.311 122.820 -0.062 0.000 2.556 75 A HA 0.559 4.900 4.320 -0.102 -0.082 0.294 75 A C -1.545 175.985 177.584 -0.090 0.000 1.091 75 A CA -2.483 49.500 52.037 -0.091 0.000 0.704 75 A CB 1.238 20.177 19.000 -0.101 0.000 1.300 75 A HN -0.602 7.495 8.150 -0.046 0.026 0.406 76 P HA -0.039 4.330 4.420 -0.085 0.000 0.223 76 P C -0.486 176.747 177.300 -0.112 0.000 1.151 76 P CA 1.199 64.230 63.100 -0.115 0.000 0.787 76 P CB 0.561 32.178 31.700 -0.140 0.000 0.788 77 K N -3.358 116.959 120.400 -0.139 0.000 2.363 77 K HA 0.191 4.489 4.320 -0.036 0.000 0.215 77 K C -0.352 176.255 176.600 0.013 0.000 1.179 77 K CA -0.571 55.675 56.287 -0.068 0.000 0.856 77 K CB 2.488 34.910 32.500 -0.130 0.000 1.371 77 K HN -0.702 7.391 8.250 -0.178 0.050 0.455 78 E N -0.275 119.942 120.200 0.029 0.000 7.548 78 E HA -0.443 4.282 4.350 0.066 -0.335 0.443 78 E C -1.426 175.239 176.600 0.108 0.000 0.387 78 E CA 0.556 56.994 56.400 0.064 0.000 0.714 78 E CB -0.399 29.314 29.700 0.022 0.000 0.961 78 E HN -0.227 8.116 8.360 -0.028 0.000 0.264 79 V N 4.494 124.470 119.914 0.102 0.000 2.716 79 V HA 0.154 4.274 4.120 0.001 0.000 0.304 79 V C -0.139 175.946 176.094 -0.014 0.000 1.053 79 V CA -1.297 61.002 62.300 -0.001 0.000 0.984 79 V CB 1.793 33.510 31.823 -0.177 0.000 1.021 79 V HN 0.014 8.272 8.190 0.114 0.000 0.467 80 N N 2.391 121.067 118.700 -0.040 0.000 2.484 80 N HA -0.056 4.694 4.740 0.017 0.000 0.245 80 N C -1.065 174.440 175.510 -0.008 0.000 1.184 80 N CA -0.554 52.491 53.050 -0.008 0.000 0.884 80 N CB -0.483 38.001 38.487 -0.005 0.000 1.182 80 N HN 0.113 8.452 8.380 -0.069 0.000 0.493 81 L N 0.528 121.737 121.223 -0.023 0.000 2.426 81 L HA -0.025 4.292 4.340 -0.038 0.000 0.271 81 L C -0.389 176.524 176.870 0.072 0.000 1.169 81 L CA 0.283 55.116 54.840 -0.010 0.000 0.836 81 L CB 1.280 43.321 42.059 -0.029 0.000 1.112 81 L HN -0.938 7.136 8.230 -0.025 0.140 0.465 82 D N 3.968 124.421 120.400 0.087 0.000 2.586 82 D HA -0.208 4.522 4.640 0.150 0.000 0.234 82 D C 0.723 177.127 176.300 0.172 0.000 1.132 82 D CA 1.008 55.091 54.000 0.138 0.000 0.860 82 D CB 1.117 41.995 40.800 0.129 0.000 1.159 82 D HN 0.035 8.443 8.370 0.064 0.000 0.490 83 F N 8.493 128.490 119.950 0.078 0.000 2.126 83 F HA -0.443 4.123 4.527 0.065 0.000 0.299 83 F C 0.793 176.651 175.800 0.097 0.000 1.096 83 F CA 4.178 62.226 58.000 0.079 0.000 1.255 83 F CB 0.460 39.503 39.000 0.072 0.000 0.997 83 F HN 0.449 8.954 8.300 0.342 0.000 0.479 84 H N -1.789 117.318 119.070 0.061 0.000 2.389 84 H HA -0.241 4.233 4.556 -0.137 0.000 0.299 84 H C 1.983 177.271 175.328 -0.066 0.000 1.081 84 H CA 3.934 59.962 56.048 -0.033 0.000 1.345 84 H CB 0.058 29.854 29.762 0.057 0.000 1.393 84 H HN -0.130 8.423 8.280 0.347 -0.066 0.520 85 T N 1.638 116.159 114.554 -0.055 0.000 2.674 85 T HA -0.499 3.783 4.350 -0.112 0.000 0.265 85 T C 1.687 176.334 174.700 -0.090 0.000 1.039 85 T CA 4.935 66.997 62.100 -0.062 0.000 1.150 85 T CB 0.064 68.970 68.868 0.062 0.000 0.864 85 T HN 0.202 8.847 8.240 0.091 -0.350 0.427 86 K N 0.328 120.692 120.400 -0.060 0.000 2.147 86 K HA -0.330 4.043 4.320 0.089 0.000 0.205 86 K C 1.778 178.296 176.600 -0.137 0.000 1.049 86 K CA 3.170 59.442 56.287 -0.025 0.000 0.936 86 K CB -0.624 31.882 32.500 0.009 0.000 0.722 86 K HN 0.042 8.271 8.250 -0.035 0.000 0.446 87 E N 1.584 121.569 120.200 -0.359 0.000 2.038 87 E HA -0.293 3.846 4.350 -0.352 0.000 0.195 87 E C 2.827 179.281 176.600 -0.243 0.000 1.000 87 E CA 2.912 59.077 56.400 -0.392 0.000 0.803 87 E CB 0.014 29.388 29.700 -0.543 0.000 0.750 87 E HN -0.030 8.052 8.360 -0.444 0.012 0.448 88 V N -0.065 119.675 119.914 -0.290 0.000 2.407 88 V HA -0.390 3.615 4.120 -0.191 0.000 0.248 88 V C 2.201 178.212 176.094 -0.139 0.000 1.055 88 V CA 3.610 65.779 62.300 -0.218 0.000 1.049 88 V CB -0.693 30.979 31.823 -0.252 0.000 0.662 88 V HN -0.406 7.549 8.190 -0.392 0.000 0.455 89 I N -0.376 120.139 120.570 -0.091 0.000 2.142 89 I HA -0.579 3.511 4.170 -0.133 0.000 0.240 89 I C 1.954 178.039 176.117 -0.052 0.000 1.078 89 I CA 4.062 65.333 61.300 -0.049 0.000 1.343 89 I CB -0.396 37.679 38.000 0.125 0.000 1.046 89 I HN 0.023 8.096 8.210 -0.093 0.081 0.405 90 T N -2.141 112.458 114.554 0.075 0.000 2.803 90 T HA -0.380 4.088 4.350 0.196 0.000 0.269 90 T C 1.846 176.521 174.700 -0.042 0.000 1.052 90 T CA 3.644 65.816 62.100 0.119 0.000 1.136 90 T CB -0.602 68.366 68.868 0.165 0.000 0.864 90 T HN 0.367 8.538 8.240 0.072 0.113 0.467 91 N N -0.444 118.212 118.700 -0.074 0.000 2.415 91 N HA 0.004 4.710 4.740 -0.057 0.000 0.176 91 N C 0.799 176.244 175.510 -0.108 0.000 1.042 91 N CA 2.057 55.060 53.050 -0.078 0.000 0.902 91 N CB 0.744 39.189 38.487 -0.070 0.000 0.986 91 N HN -0.452 7.756 8.380 -0.080 0.125 0.447 92 S N -1.380 114.232 115.700 -0.146 0.000 2.650 92 S HA 0.154 4.546 4.470 -0.130 0.000 0.240 92 S C 1.087 175.548 174.600 -0.233 0.000 1.007 92 S CA -0.924 57.180 58.200 -0.159 0.000 0.984 92 S CB 0.289 63.406 63.200 -0.139 0.000 0.910 92 S HN -0.492 7.609 8.310 -0.153 0.116 0.509 93 I N 3.399 123.777 120.570 -0.319 0.000 2.761 93 I HA -0.179 3.735 4.170 -0.426 0.000 0.261 93 I C -0.555 175.356 176.117 -0.344 0.000 1.198 93 I CA 0.196 61.224 61.300 -0.454 0.000 1.482 93 I CB -0.015 37.442 38.000 -0.904 0.000 1.100 93 I HN -0.441 7.532 8.210 -0.302 0.055 0.445 94 T N -1.295 113.116 114.554 -0.239 0.000 2.881 94 T HA -0.236 4.049 4.350 -0.107 0.000 0.270 94 T C -0.256 174.360 174.700 -0.140 0.000 1.068 94 T CA 2.155 64.173 62.100 -0.137 0.000 1.131 94 T CB 0.097 68.919 68.868 -0.077 0.000 0.871 94 T HN 0.113 8.193 8.240 -0.231 0.022 0.479 95 Q N 0.357 120.047 119.800 -0.184 0.000 2.849 95 Q HA 0.443 4.680 4.340 -0.172 0.000 0.289 95 Q C -2.407 173.453 176.000 -0.233 0.000 1.012 95 Q CA -3.286 52.412 55.803 -0.176 0.000 0.899 95 Q CB 0.941 29.624 28.738 -0.092 0.000 1.235 95 Q HN -0.606 7.373 8.270 -0.195 0.173 0.457 96 P HA 0.338 4.620 4.420 -0.230 0.000 0.274 96 P C -0.299 176.931 177.300 -0.116 0.000 1.231 96 P CA -0.776 62.174 63.100 -0.250 0.000 0.790 96 P CB 0.800 32.328 31.700 -0.287 0.000 0.951 97 T N -1.545 112.989 114.554 -0.033 0.000 2.910 97 T HA 0.175 4.513 4.350 -0.020 0.000 0.287 97 T C 1.276 175.973 174.700 -0.005 0.000 1.050 97 T CA -2.231 59.860 62.100 -0.015 0.000 1.011 97 T CB 2.057 70.904 68.868 -0.036 0.000 1.195 97 T HN 0.512 8.726 8.240 -0.042 0.000 0.540 98 L N -1.078 120.061 121.223 -0.140 0.000 2.089 98 L HA -0.248 3.774 4.340 -0.529 0.000 0.213 98 L C -0.711 175.720 176.870 -0.731 0.000 1.079 98 L CA 2.417 56.995 54.840 -0.437 0.000 0.758 98 L CB -0.072 41.784 42.059 -0.339 0.000 0.891 98 L HN 0.336 8.508 8.230 -0.096 0.000 0.433 99 H N -12.463 106.395 119.070 -0.354 0.000 2.750 99 H HA 0.250 4.856 4.556 0.083 0.000 0.261 99 H C -0.097 175.221 175.328 -0.016 0.000 1.387 99 H CA -2.101 53.878 56.048 -0.115 0.000 1.557 99 H CB -0.312 29.417 29.762 -0.055 0.000 1.756 99 H HN -0.440 7.862 8.280 0.052 0.009 0.580 100 S N 2.857 118.551 115.700 -0.010 0.000 2.500 100 S HA -0.169 4.193 4.470 -0.179 0.000 0.239 100 S C -0.253 174.107 174.600 -0.400 0.000 0.989 100 S CA 2.860 60.875 58.200 -0.309 0.000 0.951 100 S CB 0.143 63.050 63.200 -0.489 0.000 0.759 100 S HN -0.405 8.006 8.310 0.168 0.000 0.523 101 F N -2.655 117.366 119.950 0.118 0.000 2.660 101 F HA 0.169 4.776 4.527 0.134 0.000 0.302 101 F C 0.000 175.802 175.800 0.003 0.000 1.103 101 F CA -1.068 56.994 58.000 0.102 0.000 1.340 101 F CB -0.703 38.346 39.000 0.082 0.000 1.048 101 F HN -0.419 7.821 8.300 0.041 0.085 0.551 102 D N 1.096 121.433 120.400 -0.106 0.000 2.149 102 D HA -0.444 3.876 4.640 -0.534 0.000 0.194 102 D C 1.265 177.480 176.300 -0.142 0.000 1.001 102 D CA 3.756 57.519 54.000 -0.395 0.000 0.849 102 D CB -0.690 39.711 40.800 -0.665 0.000 0.939 102 D HN 0.126 8.213 8.370 -0.143 0.197 0.449 103 A N -0.933 121.860 122.820 -0.045 0.000 1.968 103 A HA -0.206 4.099 4.320 -0.025 0.000 0.217 103 A C 1.247 178.887 177.584 0.095 0.000 1.169 103 A CA 2.436 54.479 52.037 0.009 0.000 0.638 103 A CB -0.673 18.337 19.000 0.017 0.000 0.812 103 A HN 0.250 8.371 8.150 -0.049 0.000 0.446 104 A N -2.825 120.112 122.820 0.196 0.000 2.014 104 A HA -0.264 4.187 4.320 0.219 0.000 0.218 104 A C 1.888 179.723 177.584 0.418 0.000 1.163 104 A CA 2.404 54.635 52.037 0.324 0.000 0.652 104 A CB -0.951 18.367 19.000 0.531 0.000 0.808 104 A HN -0.222 7.923 8.150 0.192 0.120 0.449 105 Q N -1.056 118.964 119.800 0.367 0.000 2.096 105 Q HA -0.344 4.400 4.340 0.672 0.000 0.204 105 Q C 1.841 177.920 176.000 0.132 0.000 0.982 105 Q CA 3.638 59.626 55.803 0.308 0.000 0.850 105 Q CB -0.388 28.376 28.738 0.044 0.000 0.901 105 Q HN 0.416 8.731 8.270 0.270 0.117 0.422 106 S N -0.422 115.303 115.700 0.041 0.000 2.387 106 S HA -0.213 4.198 4.470 -0.097 0.000 0.226 106 S C 2.211 176.924 174.600 0.189 0.000 1.026 106 S CA 3.608 61.820 58.200 0.020 0.000 0.972 106 S CB -0.679 62.491 63.200 -0.049 0.000 0.814 106 S HN -0.647 7.680 8.310 0.028 0.000 0.477 107 R N 1.164 121.765 120.500 0.169 0.000 2.073 107 R HA -0.243 4.178 4.340 0.134 0.000 0.234 107 R C 2.421 178.815 176.300 0.156 0.000 1.134 107 R CA 2.145 58.332 56.100 0.145 0.000 0.952 107 R CB -0.875 29.488 30.300 0.105 0.000 0.850 107 R HN -0.540 7.731 8.270 0.156 0.093 0.433 108 V N -0.413 119.614 119.914 0.188 0.000 2.548 108 V HA -0.463 3.681 4.120 0.040 0.000 0.249 108 V C 1.458 177.782 176.094 0.383 0.000 1.055 108 V CA 3.974 66.378 62.300 0.174 0.000 1.065 108 V CB -0.303 31.551 31.823 0.052 0.000 0.681 108 V HN 0.210 8.535 8.190 0.225 0.000 0.462 109 Y N 1.528 122.055 120.300 0.378 0.000 2.097 109 Y HA -0.497 4.448 4.550 0.659 0.000 0.282 109 Y C 0.929 176.980 175.900 0.252 0.000 1.152 109 Y CA 4.056 62.394 58.100 0.395 0.000 1.136 109 Y CB -0.097 38.429 38.460 0.110 0.000 0.975 109 Y HN -0.375 8.157 8.280 0.557 0.081 0.498 110 Q N -1.376 118.567 119.800 0.238 0.000 2.167 110 Q HA -0.320 3.932 4.340 -0.147 0.000 0.202 110 Q C 2.269 178.247 176.000 -0.036 0.000 0.970 110 Q CA 2.528 58.355 55.803 0.040 0.000 0.855 110 Q CB -0.798 28.025 28.738 0.142 0.000 0.911 110 Q HN 0.083 8.588 8.270 0.393 0.000 0.438 111 L N 0.191 121.434 121.223 0.033 0.000 1.970 111 L HA -0.489 3.857 4.340 0.009 0.000 0.212 111 L C 2.286 179.148 176.870 -0.013 0.000 1.071 111 L CA 3.339 58.188 54.840 0.015 0.000 0.751 111 L CB -0.288 41.787 42.059 0.027 0.000 0.889 111 L HN 0.160 8.266 8.230 0.097 0.183 0.432 112 M N -3.452 116.153 119.600 0.009 0.000 2.296 112 M HA -0.399 4.170 4.480 0.148 0.000 0.265 112 M C 2.245 178.369 176.300 -0.295 0.000 1.064 112 M CA 3.611 58.942 55.300 0.051 0.000 1.109 112 M CB -0.163 32.628 32.600 0.317 0.000 1.396 112 M HN 0.035 8.368 8.290 0.072 0.000 0.430 113 E N 0.292 120.067 120.200 -0.709 0.000 2.001 113 E HA -0.379 2.986 4.350 -1.642 0.000 0.195 113 E C 2.131 178.564 176.600 -0.279 0.000 1.002 113 E CA 3.768 59.598 56.400 -0.950 0.000 0.819 113 E CB -0.181 29.012 29.700 -0.846 0.000 0.769 113 E HN -0.328 7.602 8.360 -0.529 0.112 0.454 114 Q N -3.597 116.108 119.800 -0.158 0.000 2.224 114 Q HA -0.275 4.044 4.340 -0.035 0.000 0.203 114 Q C 1.664 177.657 176.000 -0.011 0.000 0.970 114 Q CA 2.336 58.109 55.803 -0.051 0.000 0.865 114 Q CB -0.114 28.607 28.738 -0.028 0.000 0.922 114 Q HN -0.296 7.867 8.270 -0.180 0.000 0.445 115 D N -1.859 118.543 120.400 0.003 0.000 2.290 115 D HA -0.039 4.627 4.640 0.044 0.000 0.224 115 D C 1.960 178.331 176.300 0.119 0.000 0.967 115 D CA 2.551 56.582 54.000 0.052 0.000 0.893 115 D CB 1.582 42.414 40.800 0.053 0.000 1.037 115 D HN -0.207 8.119 8.370 -0.027 0.027 0.477 116 S N 0.590 116.399 115.700 0.182 0.000 2.499 116 S HA 0.086 4.799 4.470 0.404 0.000 0.225 116 S C 1.674 176.491 174.600 0.362 0.000 1.050 116 S CA 2.213 60.626 58.200 0.353 0.000 0.928 116 S CB 0.764 64.188 63.200 0.373 0.000 0.803 116 S HN -0.183 8.091 8.310 0.138 0.119 0.506 117 Y N 3.881 124.255 120.300 0.123 0.000 2.224 117 Y HA -0.325 4.468 4.550 0.404 0.000 0.289 117 Y C 1.007 176.930 175.900 0.037 0.000 1.146 117 Y CA 3.304 61.437 58.100 0.054 0.000 1.182 117 Y CB -0.072 38.069 38.460 -0.531 0.000 0.983 117 Y HN 0.350 8.730 8.280 0.166 0.000 0.524 118 T N -1.609 112.857 114.554 -0.146 0.000 2.622 118 T HA -0.474 3.647 4.350 -0.382 0.000 0.266 118 T C 1.743 176.338 174.700 -0.175 0.000 1.047 118 T CA 4.352 66.318 62.100 -0.223 0.000 1.159 118 T CB -0.332 68.481 68.868 -0.091 0.000 0.863 118 T HN -0.594 7.625 8.240 -0.012 0.014 0.422 119 R N 0.139 120.596 120.500 -0.072 0.000 2.189 119 R HA -0.242 4.062 4.340 -0.060 0.000 0.218 119 R C 1.702 177.789 176.300 -0.356 0.000 1.074 119 R CA 2.027 58.093 56.100 -0.057 0.000 0.991 119 R CB -0.643 29.760 30.300 0.172 0.000 0.883 119 R HN -0.340 7.933 8.270 0.004 0.000 0.457 120 F N 1.656 121.153 119.950 -0.756 0.000 2.134 120 F HA -0.329 3.148 4.527 -1.749 0.000 0.299 120 F C 1.392 176.929 175.800 -0.439 0.000 1.097 120 F CA 2.791 60.201 58.000 -0.983 0.000 1.264 120 F CB 0.451 39.145 39.000 -0.511 0.000 1.001 120 F HN 0.080 8.037 8.300 -0.237 0.200 0.479 121 L N -3.042 117.877 121.223 -0.506 0.000 2.191 121 L HA -0.331 3.509 4.340 -0.833 0.000 0.212 121 L C 0.714 177.485 176.870 -0.165 0.000 1.103 121 L CA 2.386 56.937 54.840 -0.481 0.000 0.769 121 L CB -0.253 41.538 42.059 -0.446 0.000 0.908 121 L HN -0.056 7.878 8.230 -0.353 0.084 0.438 122 K N -4.795 115.492 120.400 -0.188 0.000 2.387 122 K HA 0.016 4.304 4.320 -0.053 0.000 0.198 122 K C -0.264 176.287 176.600 -0.082 0.000 1.022 122 K CA -1.350 54.882 56.287 -0.091 0.000 1.128 122 K CB 0.342 32.807 32.500 -0.058 0.000 0.853 122 K HN -0.676 7.310 8.250 -0.238 0.122 0.523 123 S N -0.256 115.339 115.700 -0.175 0.000 2.592 123 S HA -0.031 4.474 4.470 0.059 0.000 0.271 123 S C 1.016 175.595 174.600 -0.036 0.000 1.326 123 S CA 0.263 58.425 58.200 -0.064 0.000 1.024 123 S CB 2.342 65.466 63.200 -0.125 0.000 0.921 123 S HN -0.368 7.528 8.310 -0.334 0.213 0.527 124 D N 1.285 121.706 120.400 0.034 0.000 2.310 124 D HA -0.219 4.412 4.640 -0.014 0.000 0.212 124 D C 0.885 177.197 176.300 0.020 0.000 0.965 124 D CA 2.739 56.749 54.000 0.017 0.000 0.879 124 D CB -0.215 40.606 40.800 0.035 0.000 0.921 124 D HN 0.482 8.904 8.370 0.086 0.000 0.510 125 I N 0.790 121.399 120.570 0.066 0.000 2.233 125 I HA -0.264 3.964 4.170 0.096 0.000 0.243 125 I C 0.866 177.020 176.117 0.060 0.000 1.093 125 I CA 1.821 63.187 61.300 0.111 0.000 1.380 125 I CB -0.687 37.460 38.000 0.244 0.000 1.067 125 I HN -0.844 7.384 8.210 0.097 0.040 0.413 126 Y N 0.848 120.996 120.300 -0.254 0.000 2.314 126 Y HA -0.280 4.190 4.550 -0.133 0.000 0.293 126 Y C 1.970 177.753 175.900 -0.196 0.000 1.129 126 Y CA 3.623 61.512 58.100 -0.351 0.000 1.201 126 Y CB 0.381 38.259 38.460 -0.971 0.000 0.999 126 Y HN -0.734 7.460 8.280 -0.144 0.000 0.541 127 L N -3.191 117.895 121.223 -0.227 0.000 2.376 127 L HA -0.361 3.778 4.340 -0.335 0.000 0.219 127 L C 1.818 178.573 176.870 -0.191 0.000 1.133 127 L CA 2.355 57.058 54.840 -0.227 0.000 0.816 127 L CB -0.778 41.214 42.059 -0.113 0.000 0.933 127 L HN 0.566 8.613 8.230 -0.124 0.108 0.449 128 D N 0.038 120.358 120.400 -0.134 0.000 2.162 128 D HA -0.172 4.418 4.640 -0.082 0.000 0.203 128 D C 1.404 177.630 176.300 -0.123 0.000 0.967 128 D CA 2.916 56.862 54.000 -0.089 0.000 0.840 128 D CB 0.362 41.148 40.800 -0.023 0.000 0.972 128 D HN -0.512 7.570 8.370 -0.104 0.226 0.482 129 L N -2.704 118.415 121.223 -0.175 0.000 2.141 129 L HA -0.325 3.937 4.340 -0.130 0.000 0.209 129 L C 1.829 178.504 176.870 -0.326 0.000 1.094 129 L CA 2.459 57.167 54.840 -0.219 0.000 0.763 129 L CB -0.304 41.621 42.059 -0.222 0.000 0.908 129 L HN -0.688 7.351 8.230 -0.168 0.090 0.437 130 M N -3.519 115.829 119.600 -0.420 0.000 2.156 130 M HA -0.158 4.097 4.480 -0.375 0.000 0.264 130 M C 0.090 176.263 176.300 -0.212 0.000 1.067 130 M CA 0.217 55.300 55.300 -0.360 0.000 1.131 130 M CB 0.039 32.411 32.600 -0.380 0.000 1.368 130 M HN -0.384 7.512 8.290 -0.475 0.110 0.416 131 E N -3.084 117.014 120.200 -0.169 0.000 3.783 131 E HA -0.386 3.908 4.350 -0.094 0.000 0.154 131 E C -0.799 175.745 176.600 -0.094 0.000 1.748 131 E CA 0.271 56.605 56.400 -0.110 0.000 0.854 131 E CB -1.441 28.204 29.700 -0.092 0.000 1.075 131 E HN -0.282 7.866 8.360 -0.185 0.100 0.360 132 G N 2.117 110.868 108.800 -0.083 0.000 3.686 132 G HA2 0.041 3.966 3.960 -0.057 0.000 0.132 132 G HA3 0.041 3.957 3.960 -0.072 0.000 0.132 132 G C -1.638 173.231 174.900 -0.052 0.000 1.319 132 G CA 0.795 45.856 45.100 -0.066 0.000 1.060 132 G HN 0.405 8.645 8.290 -0.083 0.000 0.487 133 R N 0.765 121.232 120.500 -0.054 0.000 2.604 133 R HA 0.443 4.762 4.340 -0.035 0.000 0.261 133 R C -2.395 173.881 176.300 -0.040 0.000 1.080 133 R CA -1.328 54.748 56.100 -0.040 0.000 0.917 133 R CB -0.075 30.207 30.300 -0.030 0.000 1.252 133 R HN 0.093 8.323 8.270 -0.067 0.000 0.456 134 P HA 0.000 4.403 4.420 -0.028 0.000 0.216 134 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 134 P CB 0.000 31.695 31.700 -0.007 0.000 0.726