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 1fmf_16_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKTIVLGV IGSDCHAVGN KILDHSFTNA GFNVVNIGVL SSQEDFINAA DATA SEQUENCE IETKADLICV SSLYGQGEID CKGLREKCDE AGLKGIKLFV GGNIVVGKQN DATA SEQUENCE WPDVEQRFKA MGFDRVYPPG TSPETTIADM KEVLGVE 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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 4.304 124.507 120.200 0.005 0.000 2.011 2 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 2 E C -0.448 176.149 176.600 -0.004 0.000 0.980 2 E CA 0.859 57.259 56.400 -0.000 0.000 0.814 2 E CB 0.459 30.159 29.700 0.000 0.000 0.775 2 E HN 0.410 8.774 8.360 0.007 0.000 0.454 3 K N -0.600 119.800 120.400 0.000 0.000 2.211 3 K HA 0.115 4.418 4.320 -0.029 0.000 0.237 3 K C -1.406 175.204 176.600 0.017 0.000 1.002 3 K CA -1.224 55.058 56.287 -0.008 0.000 0.885 3 K CB 2.153 34.650 32.500 -0.005 0.000 1.136 3 K HN -0.156 8.099 8.250 0.007 0.000 0.448 4 K N 2.428 122.835 120.400 0.013 0.000 2.263 4 K HA 0.192 4.569 4.320 0.095 0.000 0.282 4 K C -0.817 175.919 176.600 0.226 0.000 1.089 4 K CA -0.778 55.576 56.287 0.112 0.000 0.907 4 K CB 0.227 32.807 32.500 0.133 0.000 1.148 4 K HN 0.188 8.407 8.250 -0.053 0.000 0.470 5 T N 6.614 121.258 114.554 0.151 0.000 2.882 5 T HA 0.523 5.206 4.350 0.172 -0.229 0.287 5 T C -0.790 173.956 174.700 0.078 0.000 0.992 5 T CA -0.016 62.158 62.100 0.124 0.000 1.076 5 T CB 1.405 70.310 68.868 0.063 0.000 0.961 5 T HN 0.087 8.388 8.240 0.102 0.000 0.490 6 I N 4.220 124.808 120.570 0.029 0.000 2.646 6 I HA 0.298 4.539 4.170 -0.119 -0.142 0.299 6 I C -1.593 174.485 176.117 -0.066 0.000 1.036 6 I CA -1.855 59.386 61.300 -0.097 0.000 1.074 6 I CB 3.446 41.298 38.000 -0.246 0.000 1.258 6 I HN 0.273 8.521 8.210 0.062 0.000 0.430 7 V N 4.079 123.932 119.914 -0.102 0.000 2.577 7 V HA 0.555 4.838 4.120 -0.079 -0.211 0.303 7 V C -1.502 174.497 176.094 -0.157 0.000 1.042 7 V CA -1.777 60.465 62.300 -0.096 0.000 0.872 7 V CB 2.885 34.681 31.823 -0.044 0.000 0.998 7 V HN -0.066 8.041 8.190 -0.139 0.000 0.423 8 L N 5.249 126.360 121.223 -0.186 0.000 2.356 8 L HA 0.849 5.218 4.340 -0.237 -0.171 0.277 8 L C -1.826 174.775 176.870 -0.448 0.000 0.996 8 L CA -1.864 52.831 54.840 -0.242 0.000 0.822 8 L CB 2.706 44.692 42.059 -0.123 0.000 1.256 8 L HN 0.399 8.537 8.230 -0.152 0.000 0.413 9 G N 1.786 110.073 108.800 -0.855 0.000 2.482 9 G HA2 0.703 4.235 3.960 -0.859 0.000 0.317 9 G HA3 0.703 2.515 3.960 -3.581 0.000 0.317 9 G C -2.293 172.214 174.900 -0.656 0.000 1.241 9 G CA -1.413 42.805 45.100 -1.471 0.000 0.967 9 G HN 0.674 8.552 8.290 -0.687 0.000 0.482 10 V N 4.518 124.296 119.914 -0.227 0.000 2.383 10 V HA 0.103 4.393 4.120 0.091 -0.115 0.275 10 V C -1.391 174.855 176.094 0.253 0.000 1.036 10 V CA -0.407 61.930 62.300 0.061 0.000 0.889 10 V CB 1.114 32.962 31.823 0.042 0.000 0.985 10 V HN 0.073 8.123 8.190 -0.233 0.000 0.459 11 I N 6.786 127.535 120.570 0.299 0.000 2.428 11 I HA 0.632 5.181 4.170 0.246 -0.231 0.296 11 I C -0.813 175.225 176.117 -0.132 0.000 0.985 11 I CA -1.557 59.868 61.300 0.208 0.000 1.260 11 I CB 2.260 40.431 38.000 0.285 0.000 1.389 11 I HN 0.125 8.400 8.210 0.279 0.102 0.484 12 G N 7.468 115.939 108.800 -0.548 0.000 2.460 12 G HA2 -0.204 2.546 3.960 -2.016 0.000 0.207 12 G HA3 -0.204 2.858 3.960 -1.496 0.000 0.207 12 G C -1.922 172.667 174.900 -0.518 0.000 1.170 12 G CA 0.475 44.813 45.100 -1.271 0.000 1.151 12 G HN 0.533 8.616 8.290 -0.344 0.000 0.575 13 S N -1.154 114.327 115.700 -0.366 0.000 2.923 13 S HA 0.038 4.412 4.470 -0.160 0.000 0.193 13 S C -2.108 172.396 174.600 -0.160 0.000 0.775 13 S CA -0.012 58.069 58.200 -0.197 0.000 1.205 13 S CB 1.210 64.312 63.200 -0.163 0.000 1.330 13 S HN 0.154 8.240 8.310 -0.373 0.000 0.555 14 D N 0.590 120.912 120.400 -0.130 0.000 2.936 14 D HA 0.178 4.736 4.640 -0.136 0.000 0.238 14 D C -0.056 176.195 176.300 -0.082 0.000 1.248 14 D CA -0.136 53.816 54.000 -0.080 0.000 0.903 14 D CB 1.704 42.538 40.800 0.057 0.000 1.544 14 D HN -0.698 7.603 8.370 -0.116 0.000 0.543 15 C N 4.880 124.095 119.300 -0.141 0.000 4.331 15 C HA -0.428 4.025 4.460 -0.012 0.000 0.293 15 C C -0.084 174.925 174.990 0.031 0.000 1.436 15 C CA 0.078 59.074 59.018 -0.036 0.000 1.993 15 C CB -0.364 27.397 27.740 0.034 0.000 1.266 15 C HN 0.635 8.753 8.230 -0.186 0.000 0.795 16 H N -2.710 116.381 119.070 0.035 0.000 1.452 16 H HA -0.475 4.096 4.556 0.024 0.000 0.090 16 H C -0.969 174.380 175.328 0.035 0.000 0.632 16 H CA 2.932 58.998 56.048 0.030 0.000 1.901 16 H CB -1.095 28.683 29.762 0.026 0.000 2.257 16 H HN -0.030 7.860 8.280 -0.584 0.039 0.961 17 A N 0.122 123.056 122.820 0.189 0.000 3.234 17 A HA 0.176 4.553 4.320 0.094 0.000 0.247 17 A C -1.596 176.039 177.584 0.086 0.000 0.938 17 A CA -0.476 51.624 52.037 0.106 0.000 1.039 17 A CB 0.599 19.645 19.000 0.075 0.000 1.197 17 A HN -0.054 8.243 8.150 0.245 0.000 0.498 18 V N 0.591 120.559 119.914 0.090 0.000 2.415 18 V HA -0.264 3.891 4.120 0.059 0.000 0.267 18 V C 0.321 176.446 176.094 0.051 0.000 1.042 18 V CA 1.714 64.054 62.300 0.066 0.000 1.000 18 V CB -0.523 31.340 31.823 0.068 0.000 1.015 18 V HN -0.402 7.851 8.190 0.105 0.000 0.478 19 G N 7.844 116.666 108.800 0.035 0.000 2.905 19 G HA2 -0.220 3.744 3.960 0.008 0.000 0.199 19 G HA3 -0.220 3.756 3.960 0.028 0.000 0.199 19 G C -0.888 174.025 174.900 0.022 0.000 1.370 19 G CA -0.013 45.100 45.100 0.023 0.000 0.966 19 G HN 0.289 8.599 8.290 0.033 0.000 0.522 20 N N 3.251 121.976 118.700 0.041 0.000 2.895 20 N HA -0.127 4.753 4.740 0.049 -0.111 0.277 20 N C -0.971 174.542 175.510 0.005 0.000 1.185 20 N CA 0.100 53.175 53.050 0.041 0.000 1.106 20 N CB -1.465 37.060 38.487 0.063 0.000 1.422 20 N HN 0.085 8.450 8.380 0.053 0.047 0.521 21 K N 4.858 125.252 120.400 -0.009 0.000 3.080 21 K HA 0.070 4.391 4.320 0.001 0.000 0.200 21 K C 0.379 177.003 176.600 0.039 0.000 1.741 21 K CA 0.886 57.188 56.287 0.025 0.000 1.386 21 K CB 1.027 33.560 32.500 0.054 0.000 2.059 21 K HN -0.172 8.093 8.250 -0.015 -0.024 0.612 22 I N 0.551 121.111 120.570 -0.017 0.000 2.353 22 I HA -0.117 4.031 4.170 -0.037 0.000 0.248 22 I C 0.143 176.154 176.117 -0.177 0.000 1.119 22 I CA 2.020 63.281 61.300 -0.065 0.000 1.417 22 I CB 0.657 38.621 38.000 -0.059 0.000 1.078 22 I HN -0.540 7.662 8.210 -0.015 0.000 0.421 23 L N 0.087 121.217 121.223 -0.156 0.000 2.598 23 L HA 0.185 4.225 4.340 -0.500 0.000 0.241 23 L C -1.468 175.298 176.870 -0.172 0.000 1.244 23 L CA -0.165 54.547 54.840 -0.214 0.000 1.198 23 L CB -1.787 40.297 42.059 0.042 0.000 1.448 23 L HN -0.590 7.638 8.230 -0.078 -0.045 0.406 24 D N 1.700 121.816 120.400 -0.474 0.000 2.488 24 D HA 0.013 4.651 4.640 -0.003 0.000 0.123 24 D C 0.067 176.080 176.300 -0.478 0.000 1.487 24 D CA 1.878 55.671 54.000 -0.345 0.000 1.423 24 D CB 1.414 41.991 40.800 -0.372 0.000 2.171 24 D HN -0.521 7.449 8.370 -0.539 0.076 0.257 25 H N 0.567 119.502 119.070 -0.224 0.000 2.521 25 H HA -0.139 4.362 4.556 -0.092 0.000 0.286 25 H C 2.196 177.390 175.328 -0.224 0.000 1.034 25 H CA 2.798 58.749 56.048 -0.162 0.000 1.278 25 H CB 0.209 29.903 29.762 -0.113 0.000 1.386 25 H HN -0.553 7.503 8.280 -0.374 0.000 0.567 26 S N 0.782 116.264 115.700 -0.364 0.000 2.356 26 S HA -0.267 4.081 4.470 -0.203 0.000 0.223 26 S C 1.022 175.440 174.600 -0.305 0.000 1.032 26 S CA 2.854 60.807 58.200 -0.412 0.000 1.005 26 S CB -0.666 62.102 63.200 -0.720 0.000 0.867 26 S HN -0.297 7.653 8.310 -0.510 0.054 0.449 27 F N -0.942 118.999 119.950 -0.016 0.000 2.206 27 F HA -0.036 4.480 4.527 -0.018 0.000 0.298 27 F C 2.656 178.476 175.800 0.033 0.000 1.090 27 F CA 1.754 59.733 58.000 -0.034 0.000 1.323 27 F CB -0.494 38.434 39.000 -0.120 0.000 1.028 27 F HN -0.895 6.678 8.300 -1.213 0.000 0.492 28 T N -1.889 112.750 114.554 0.142 0.000 2.962 28 T HA -0.332 4.113 4.350 0.158 0.000 0.270 28 T C 0.300 175.067 174.700 0.111 0.000 1.088 28 T CA 3.098 65.272 62.100 0.124 0.000 1.127 28 T CB -0.342 68.574 68.868 0.080 0.000 0.883 28 T HN -0.561 7.715 8.240 0.059 0.000 0.493 29 N N -0.496 118.250 118.700 0.078 0.000 2.328 29 N HA -0.023 4.760 4.740 0.072 0.000 0.247 29 N C -0.185 175.371 175.510 0.077 0.000 1.165 29 N CA -1.017 52.071 53.050 0.063 0.000 0.873 29 N CB -0.050 38.455 38.487 0.030 0.000 1.125 29 N HN -0.613 7.637 8.380 0.038 0.154 0.513 30 A N -1.802 121.106 122.820 0.146 0.000 2.345 30 A HA 0.238 4.639 4.320 0.136 0.000 0.225 30 A C 0.400 178.104 177.584 0.201 0.000 1.243 30 A CA 0.330 52.486 52.037 0.199 0.000 0.875 30 A CB 0.101 19.295 19.000 0.323 0.000 0.929 30 A HN -0.499 7.582 8.150 0.184 0.180 0.502 31 G N -1.869 107.022 108.800 0.153 0.000 2.176 31 G HA2 -0.340 3.666 3.960 0.078 0.000 0.252 31 G HA3 -0.340 3.651 3.960 0.053 0.000 0.252 31 G C -0.676 174.282 174.900 0.097 0.000 1.024 31 G CA 0.278 45.435 45.100 0.095 0.000 0.755 31 G HN -0.002 8.285 8.290 0.139 0.086 0.507 32 F N -0.856 119.130 119.950 0.060 0.000 2.408 32 F HA 0.061 4.617 4.527 0.049 0.000 0.325 32 F C -0.840 174.989 175.800 0.048 0.000 1.082 32 F CA -0.727 57.308 58.000 0.059 0.000 1.032 32 F CB 2.785 41.837 39.000 0.087 0.000 1.259 32 F HN -0.987 7.521 8.300 0.362 0.009 0.503 33 N N 2.469 121.363 118.700 0.323 0.000 2.402 33 N HA -0.009 4.824 4.740 0.154 0.000 0.252 33 N C -1.772 173.883 175.510 0.242 0.000 1.118 33 N CA 0.325 53.506 53.050 0.217 0.000 0.945 33 N CB 0.037 38.606 38.487 0.138 0.000 1.147 33 N HN 0.004 8.596 8.380 0.353 0.000 0.495 34 V N 4.557 124.569 119.914 0.163 0.000 2.656 34 V HA 0.289 4.627 4.120 0.056 -0.184 0.307 34 V C -1.071 175.056 176.094 0.056 0.000 1.051 34 V CA -1.870 60.485 62.300 0.092 0.000 0.893 34 V CB 3.184 35.070 31.823 0.105 0.000 0.999 34 V HN -0.228 8.052 8.190 0.150 0.000 0.426 35 V N 6.259 126.183 119.914 0.017 0.000 2.376 35 V HA 0.117 4.246 4.120 0.016 0.000 0.287 35 V C -1.663 174.410 176.094 -0.035 0.000 1.015 35 V CA -1.591 60.710 62.300 0.002 0.000 0.834 35 V CB 1.553 33.380 31.823 0.006 0.000 1.001 35 V HN 0.369 8.454 8.190 -0.005 0.102 0.428 36 N N 8.344 127.025 118.700 -0.031 0.000 2.482 36 N HA 0.167 5.037 4.740 -0.109 -0.195 0.242 36 N C -0.200 175.273 175.510 -0.062 0.000 1.100 36 N CA -0.003 53.006 53.050 -0.068 0.000 0.946 36 N CB -0.211 38.243 38.487 -0.055 0.000 1.227 36 N HN 0.406 8.781 8.380 -0.008 0.000 0.508 37 I N 2.356 122.862 120.570 -0.106 0.000 2.286 37 I HA -0.089 4.079 4.170 -0.003 0.000 0.245 37 I C -0.110 176.001 176.117 -0.011 0.000 1.104 37 I CA 0.186 61.458 61.300 -0.047 0.000 1.397 37 I CB 0.460 38.430 38.000 -0.050 0.000 1.072 37 I HN -0.285 7.822 8.210 -0.172 0.000 0.417 38 G N -1.365 107.389 108.800 -0.077 0.000 2.299 38 G HA2 -0.007 3.972 3.960 0.030 0.000 0.312 38 G HA3 -0.007 4.026 3.960 0.121 0.000 0.312 38 G C -2.695 172.210 174.900 0.008 0.000 1.654 38 G CA 0.006 45.121 45.100 0.025 0.000 0.912 38 G HN -0.820 7.346 8.290 -0.206 0.000 0.667 39 V N 5.042 124.981 119.914 0.042 0.000 2.532 39 V HA 0.136 4.441 4.120 0.066 -0.145 0.295 39 V C 1.010 177.167 176.094 0.104 0.000 1.041 39 V CA -1.281 61.063 62.300 0.073 0.000 0.926 39 V CB 1.533 33.404 31.823 0.080 0.000 0.992 39 V HN 0.057 8.274 8.190 0.044 0.000 0.457 40 L N 6.046 127.318 121.223 0.081 0.000 3.385 40 L HA -0.372 3.945 4.340 -0.037 0.000 0.550 40 L C -1.842 175.050 176.870 0.037 0.000 1.326 40 L CA 0.897 55.752 54.840 0.026 0.000 0.932 40 L CB -1.398 40.689 42.059 0.047 0.000 1.684 40 L HN 0.645 8.919 8.230 0.074 0.000 0.848 41 S N -1.048 114.693 115.700 0.069 0.000 2.800 41 S HA 0.427 4.921 4.470 0.039 0.000 0.293 41 S C -2.278 172.342 174.600 0.035 0.000 1.209 41 S CA -0.794 57.478 58.200 0.121 0.000 0.884 41 S CB 3.335 66.731 63.200 0.327 0.000 1.244 41 S HN -0.486 7.866 8.310 0.070 0.000 0.540 42 S N -1.371 114.181 115.700 -0.246 0.000 2.636 42 S HA 0.243 4.349 4.470 -0.607 0.000 0.268 42 S C 0.402 174.091 174.600 -1.517 0.000 1.159 42 S CA -0.693 57.090 58.200 -0.695 0.000 0.815 42 S CB 2.815 65.825 63.200 -0.317 0.000 1.130 42 S HN 0.099 8.303 8.310 -0.176 0.000 0.471 43 Q N 2.827 121.955 119.800 -1.119 0.000 2.248 43 Q HA -0.383 3.345 4.340 -1.020 0.000 0.208 43 Q C 0.967 176.711 176.000 -0.427 0.000 0.984 43 Q CA 3.669 59.015 55.803 -0.762 0.000 0.875 43 Q CB -0.574 28.024 28.738 -0.233 0.000 0.910 43 Q HN 0.648 8.528 8.270 -0.649 0.000 0.433 44 E N -0.395 119.604 120.200 -0.335 0.000 2.110 44 E HA -0.325 3.952 4.350 -0.122 0.000 0.193 44 E C 2.164 178.691 176.600 -0.122 0.000 0.988 44 E CA 2.407 58.704 56.400 -0.172 0.000 0.804 44 E CB -0.961 28.662 29.700 -0.129 0.000 0.745 44 E HN -0.069 8.042 8.360 -0.362 0.032 0.458 45 D N -1.549 118.750 120.400 -0.169 0.000 2.289 45 D HA -0.077 4.573 4.640 0.016 0.000 0.207 45 D C 1.883 178.295 176.300 0.187 0.000 0.966 45 D CA 1.991 55.995 54.000 0.007 0.000 0.868 45 D CB -0.055 40.775 40.800 0.049 0.000 0.943 45 D HN -0.357 7.804 8.370 -0.330 0.011 0.514 46 F N -0.807 119.148 119.950 0.009 0.000 2.293 46 F HA -0.211 4.320 4.527 0.007 0.000 0.297 46 F C 1.955 177.755 175.800 0.001 0.000 1.089 46 F CA -0.198 57.807 58.000 0.009 0.000 1.377 46 F CB -1.109 37.903 39.000 0.020 0.000 1.051 46 F HN -0.856 7.133 8.300 -0.335 0.110 0.511 47 I N 0.122 120.774 120.570 0.136 0.000 2.145 47 I HA -0.615 3.588 4.170 0.055 0.000 0.244 47 I C 1.778 177.927 176.117 0.054 0.000 1.075 47 I CA 4.408 65.742 61.300 0.056 0.000 1.332 47 I CB -0.290 37.710 38.000 -0.000 0.000 1.033 47 I HN 0.346 8.495 8.210 0.076 0.107 0.410 48 N N -1.265 117.471 118.700 0.059 0.000 2.309 48 N HA -0.350 4.408 4.740 0.029 0.000 0.182 48 N C 1.535 177.079 175.510 0.056 0.000 1.018 48 N CA 2.807 55.886 53.050 0.047 0.000 0.876 48 N CB -0.436 38.076 38.487 0.041 0.000 0.972 48 N HN -0.554 7.760 8.380 0.057 0.100 0.434 49 A N -0.794 122.076 122.820 0.084 0.000 2.014 49 A HA -0.111 4.238 4.320 0.048 0.000 0.218 49 A C 1.526 179.136 177.584 0.044 0.000 1.163 49 A CA 2.603 54.678 52.037 0.063 0.000 0.652 49 A CB -0.736 18.307 19.000 0.072 0.000 0.808 49 A HN -0.313 7.796 8.150 0.125 0.116 0.449 50 A N -1.139 121.709 122.820 0.047 0.000 1.968 50 A HA -0.219 4.178 4.320 0.019 -0.066 0.217 50 A C 1.588 179.184 177.584 0.019 0.000 1.169 50 A CA 2.556 54.608 52.037 0.025 0.000 0.638 50 A CB -0.571 18.440 19.000 0.018 0.000 0.812 50 A HN -0.316 7.771 8.150 0.067 0.103 0.446 51 I N -3.229 117.353 120.570 0.021 0.000 2.252 51 I HA -0.424 3.751 4.170 0.009 0.000 0.245 51 I C 1.573 177.700 176.117 0.016 0.000 1.102 51 I CA 3.462 64.770 61.300 0.014 0.000 1.385 51 I CB -0.022 37.985 38.000 0.013 0.000 1.064 51 I HN -0.317 7.805 8.210 0.029 0.105 0.414 52 E N -1.808 118.405 120.200 0.022 0.000 2.033 52 E HA -0.192 4.169 4.350 0.018 0.000 0.189 52 E C 1.372 177.984 176.600 0.020 0.000 0.979 52 E CA 2.374 58.787 56.400 0.021 0.000 0.802 52 E CB 0.706 30.421 29.700 0.026 0.000 0.763 52 E HN -0.160 8.029 8.360 0.027 0.188 0.449 53 T N -3.935 110.632 114.554 0.022 0.000 3.040 53 T HA 0.016 4.379 4.350 0.022 0.000 0.252 53 T C -0.135 174.578 174.700 0.022 0.000 1.064 53 T CA 0.031 62.145 62.100 0.023 0.000 1.110 53 T CB 1.729 70.612 68.868 0.026 0.000 0.921 53 T HN -0.203 7.941 8.240 0.025 0.111 0.480 54 K N -3.321 117.091 120.400 0.019 0.000 3.269 54 K HA -0.338 4.205 4.320 0.011 -0.215 0.283 54 K C -2.042 174.567 176.600 0.017 0.000 1.207 54 K CA -0.039 56.258 56.287 0.015 0.000 0.821 54 K CB -2.185 30.324 32.500 0.014 0.000 1.366 54 K HN -0.680 7.582 8.250 0.019 0.000 0.476 55 A N -1.172 121.654 122.820 0.010 0.000 2.328 55 A HA 0.027 4.419 4.320 0.014 -0.064 0.284 55 A C -1.037 176.538 177.584 -0.015 0.000 1.160 55 A CA -0.570 51.468 52.037 0.000 0.000 0.818 55 A CB 1.388 20.382 19.000 -0.010 0.000 1.087 55 A HN -0.592 7.565 8.150 0.010 0.000 0.504 56 D N 1.415 121.803 120.400 -0.019 0.000 2.240 56 D HA 0.062 4.680 4.640 -0.037 0.000 0.206 56 D C 0.242 176.476 176.300 -0.109 0.000 0.963 56 D CA 2.732 56.706 54.000 -0.042 0.000 0.863 56 D CB 1.475 42.269 40.800 -0.011 0.000 0.973 56 D HN -0.091 8.279 8.370 0.001 0.000 0.501 57 L N -1.096 120.037 121.223 -0.149 0.000 2.312 57 L HA 0.407 4.807 4.340 -0.341 -0.265 0.281 57 L C -0.691 176.081 176.870 -0.162 0.000 1.070 57 L CA 0.108 54.791 54.840 -0.262 0.000 0.805 57 L CB 1.590 43.426 42.059 -0.372 0.000 1.174 57 L HN -0.905 7.260 8.230 -0.108 0.000 0.434 58 I N 2.368 122.853 120.570 -0.143 0.000 2.478 58 I HA 0.427 4.760 4.170 -0.054 -0.196 0.287 58 I C -1.219 174.903 176.117 0.008 0.000 1.042 58 I CA -1.079 60.201 61.300 -0.033 0.000 1.067 58 I CB 3.353 41.391 38.000 0.063 0.000 1.233 58 I HN -0.228 7.857 8.210 -0.209 0.000 0.431 59 C N 7.775 127.069 119.300 -0.009 0.000 2.293 59 C HA 0.626 5.434 4.460 0.148 -0.259 0.323 59 C C -0.849 174.199 174.990 0.097 0.000 1.240 59 C CA -1.695 57.353 59.018 0.050 0.000 1.497 59 C CB 1.446 29.146 27.740 -0.067 0.000 2.171 59 C HN 0.684 8.877 8.230 -0.061 0.000 0.465 60 V N 5.696 125.748 119.914 0.229 0.000 2.370 60 V HA 0.720 5.234 4.120 0.364 -0.176 0.279 60 V C -0.878 175.351 176.094 0.226 0.000 1.029 60 V CA -1.705 60.780 62.300 0.309 0.000 0.870 60 V CB 0.777 32.829 31.823 0.383 0.000 0.984 60 V HN 0.052 8.395 8.190 0.254 0.000 0.451 61 S N 7.553 123.376 115.700 0.205 0.000 2.566 61 S HA 0.662 5.399 4.470 0.172 -0.164 0.324 61 S C -0.402 174.314 174.600 0.194 0.000 1.081 61 S CA -1.863 56.438 58.200 0.169 0.000 1.105 61 S CB 1.208 64.476 63.200 0.113 0.000 0.981 61 S HN 0.090 8.532 8.310 0.220 0.000 0.464 62 S N 6.027 121.848 115.700 0.201 0.000 2.462 62 S HA 0.380 5.038 4.470 0.314 0.000 0.294 62 S C -0.691 174.034 174.600 0.209 0.000 1.144 62 S CA -0.370 57.978 58.200 0.246 0.000 1.088 62 S CB 0.925 64.258 63.200 0.223 0.000 1.009 62 S HN -0.195 8.225 8.310 0.183 0.000 0.484 63 L N -1.550 119.833 121.223 0.267 0.000 2.416 63 L HA 0.435 4.872 4.340 0.161 0.000 0.274 63 L C -1.958 175.076 176.870 0.274 0.000 1.435 63 L CA 0.039 54.999 54.840 0.200 0.000 0.668 63 L CB 0.216 42.352 42.059 0.130 0.000 0.928 63 L HN -0.506 7.957 8.230 0.388 0.000 0.519 64 Y N -4.388 115.938 120.300 0.044 0.000 2.858 64 Y HA 0.400 4.962 4.550 0.021 0.000 0.270 64 Y C -0.012 175.908 175.900 0.033 0.000 1.063 64 Y CA -1.800 56.318 58.100 0.030 0.000 1.263 64 Y CB 0.789 39.264 38.460 0.025 0.000 1.378 64 Y HN -0.518 7.983 8.280 0.369 0.000 0.578 65 G N 0.389 109.065 108.800 -0.208 0.000 2.179 65 G HA2 -0.383 3.511 3.960 -0.110 0.000 0.260 65 G HA3 -0.383 3.484 3.960 -0.156 0.000 0.260 65 G C -0.867 173.806 174.900 -0.380 0.000 0.977 65 G CA 0.458 45.424 45.100 -0.222 0.000 0.641 65 G HN 0.522 8.784 8.290 -0.046 0.000 0.533 66 Q N -1.049 118.238 119.800 -0.854 0.000 2.088 66 Q HA 0.122 4.270 4.340 -0.320 0.000 0.270 66 Q C -0.787 174.950 176.000 -0.438 0.000 0.854 66 Q CA -1.031 54.366 55.803 -0.676 0.000 1.104 66 Q CB 0.492 28.819 28.738 -0.685 0.000 1.251 66 Q HN -0.187 7.156 8.270 -1.429 0.070 0.436 67 G N 0.940 109.636 108.800 -0.173 0.000 2.494 67 G HA2 -0.213 3.971 3.960 0.373 0.000 0.216 67 G HA3 -0.213 3.881 3.960 0.223 0.000 0.216 67 G C 0.440 175.451 174.900 0.184 0.000 1.140 67 G CA 1.604 46.816 45.100 0.186 0.000 0.801 67 G HN 0.109 8.205 8.290 -0.218 0.064 0.536 68 E N 0.386 120.665 120.200 0.131 0.000 2.204 68 E HA -0.284 4.388 4.350 0.535 0.000 0.195 68 E C 1.166 177.860 176.600 0.157 0.000 0.990 68 E CA 2.612 59.172 56.400 0.268 0.000 0.821 68 E CB -0.710 29.094 29.700 0.174 0.000 0.750 68 E HN -0.525 7.838 8.360 0.033 0.017 0.477 69 I N -1.777 118.831 120.570 0.062 0.000 2.494 69 I HA -0.189 3.988 4.170 0.011 0.000 0.250 69 I C 0.986 177.130 176.117 0.044 0.000 1.112 69 I CA 2.374 63.690 61.300 0.026 0.000 1.438 69 I CB 0.134 38.128 38.000 -0.009 0.000 1.111 69 I HN -0.367 7.683 8.210 0.022 0.173 0.431 70 D N -0.250 120.210 120.400 0.100 0.000 2.106 70 D HA -0.115 4.563 4.640 0.063 0.000 0.203 70 D C 1.576 177.938 176.300 0.103 0.000 0.977 70 D CA 2.772 56.835 54.000 0.104 0.000 0.844 70 D CB 0.177 41.074 40.800 0.163 0.000 1.002 70 D HN -0.364 8.081 8.370 0.126 0.000 0.461 71 C N -2.927 116.483 119.300 0.184 0.000 2.410 71 C HA -0.340 4.281 4.460 0.269 0.000 0.281 71 C C -0.607 174.572 174.990 0.315 0.000 1.318 71 C CA 2.197 61.392 59.018 0.294 0.000 1.776 71 C CB -0.318 27.637 27.740 0.358 0.000 1.942 71 C HN -0.373 7.981 8.230 0.206 0.000 0.508 72 K N 0.389 120.838 120.400 0.083 0.000 2.402 72 K HA -0.283 3.943 4.320 -0.157 0.000 0.279 72 K C 0.172 176.710 176.600 -0.103 0.000 1.082 72 K CA 1.330 57.535 56.287 -0.135 0.000 1.080 72 K CB -1.253 31.056 32.500 -0.319 0.000 0.899 72 K HN -0.475 7.769 8.250 0.055 0.039 0.469 73 G N 5.020 113.724 108.800 -0.159 0.000 2.171 73 G HA2 -0.357 3.418 3.960 -0.309 0.000 0.238 73 G HA3 -0.357 3.501 3.960 -0.171 0.000 0.238 73 G C 0.145 174.911 174.900 -0.224 0.000 1.039 73 G CA 0.546 45.508 45.100 -0.229 0.000 0.759 73 G HN 0.010 8.237 8.290 -0.106 0.000 0.501 74 L N -0.508 120.555 121.223 -0.266 0.000 2.179 74 L HA -0.196 4.066 4.340 -0.130 0.000 0.208 74 L C 0.996 177.672 176.870 -0.324 0.000 1.096 74 L CA 1.783 56.501 54.840 -0.204 0.000 0.779 74 L CB -0.071 41.996 42.059 0.013 0.000 0.922 74 L HN -0.125 7.923 8.230 -0.304 0.000 0.443 75 R N -0.900 119.205 120.500 -0.659 0.000 2.083 75 R HA -0.381 3.756 4.340 -0.338 0.000 0.237 75 R C 2.176 178.316 176.300 -0.266 0.000 1.137 75 R CA 2.953 58.769 56.100 -0.473 0.000 0.951 75 R CB -1.195 28.735 30.300 -0.618 0.000 0.851 75 R HN 0.110 7.673 8.270 -1.178 0.000 0.434 76 E N -3.449 116.594 120.200 -0.262 0.000 2.216 76 E HA -0.192 4.076 4.350 -0.137 0.000 0.192 76 E C 1.794 178.319 176.600 -0.126 0.000 0.988 76 E CA 2.535 58.836 56.400 -0.164 0.000 0.834 76 E CB -0.437 29.177 29.700 -0.143 0.000 0.772 76 E HN 0.274 8.426 8.360 -0.348 0.000 0.479 77 K N -0.652 119.668 120.400 -0.134 0.000 2.228 77 K HA -0.185 4.086 4.320 -0.081 0.000 0.202 77 K C 2.075 178.629 176.600 -0.078 0.000 1.051 77 K CA 2.827 59.058 56.287 -0.094 0.000 0.960 77 K CB -0.168 32.282 32.500 -0.084 0.000 0.743 77 K HN -0.111 7.841 8.250 -0.180 0.189 0.458 78 C N -1.352 117.894 119.300 -0.090 0.000 2.486 78 C HA -0.222 4.210 4.460 -0.047 0.000 0.279 78 C C 1.091 176.045 174.990 -0.059 0.000 1.302 78 C CA 4.546 63.525 59.018 -0.064 0.000 1.720 78 C CB -0.866 26.839 27.740 -0.059 0.000 2.030 78 C HN 0.006 7.928 8.230 -0.125 0.233 0.490 79 D N 0.625 120.979 120.400 -0.077 0.000 2.104 79 D HA -0.203 4.612 4.640 -0.055 -0.208 0.194 79 D C 2.771 179.039 176.300 -0.052 0.000 0.994 79 D CA 3.898 57.859 54.000 -0.065 0.000 0.830 79 D CB -0.058 40.697 40.800 -0.075 0.000 0.959 79 D HN -0.226 7.962 8.370 -0.101 0.121 0.452 80 E N -1.367 118.797 120.200 -0.059 0.000 2.208 80 E HA -0.170 4.154 4.350 -0.044 0.000 0.193 80 E C 0.405 176.982 176.600 -0.039 0.000 0.988 80 E CA 1.397 57.768 56.400 -0.049 0.000 0.828 80 E CB -0.039 29.630 29.700 -0.052 0.000 0.763 80 E HN -0.205 7.960 8.360 -0.074 0.151 0.478 81 A N -2.897 119.899 122.820 -0.040 0.000 2.239 81 A HA 0.010 4.313 4.320 -0.029 0.000 0.209 81 A C 0.405 177.975 177.584 -0.023 0.000 1.171 81 A CA -0.037 51.981 52.037 -0.031 0.000 0.768 81 A CB -0.204 18.779 19.000 -0.029 0.000 0.790 81 A HN -0.458 7.429 8.150 -0.048 0.235 0.478 82 G N -1.548 107.236 108.800 -0.025 0.000 2.204 82 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.244 82 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.244 82 G C -0.332 174.557 174.900 -0.017 0.000 1.062 82 G CA 0.214 45.303 45.100 -0.020 0.000 0.798 82 G HN -0.641 7.434 8.290 -0.031 0.197 0.496 83 L N -2.573 118.638 121.223 -0.021 0.000 2.591 83 L HA 0.069 4.402 4.340 -0.012 0.000 0.197 83 L C -0.237 176.621 176.870 -0.020 0.000 1.537 83 L CA -0.438 54.391 54.840 -0.018 0.000 3.045 83 L CB 0.728 42.776 42.059 -0.019 0.000 2.859 83 L HN -0.586 7.628 8.230 -0.027 0.000 0.957 84 K N -0.912 119.472 120.400 -0.025 0.000 2.512 84 K HA 0.115 4.424 4.320 -0.019 0.000 0.272 84 K C -0.038 176.543 176.600 -0.032 0.000 1.033 84 K CA -0.907 55.365 56.287 -0.025 0.000 1.096 84 K CB 0.855 33.343 32.500 -0.021 0.000 1.498 84 K HN -0.155 8.078 8.250 -0.029 0.000 0.629 85 G N -0.963 107.820 108.800 -0.029 0.000 3.943 85 G HA2 0.005 4.142 3.960 -0.043 0.000 0.275 85 G HA3 0.005 3.950 3.960 -0.025 0.000 0.275 85 G C -0.707 174.169 174.900 -0.040 0.000 1.234 85 G CA -0.463 44.616 45.100 -0.034 0.000 1.522 85 G HN 0.274 8.549 8.290 -0.024 0.000 0.636 86 I N -0.155 120.384 120.570 -0.051 0.000 2.662 86 I HA -0.231 3.908 4.170 -0.051 0.000 0.285 86 I C -1.021 175.050 176.117 -0.077 0.000 1.161 86 I CA 0.486 61.750 61.300 -0.060 0.000 1.415 86 I CB 0.860 38.824 38.000 -0.060 0.000 1.385 86 I HN -0.705 7.331 8.210 -0.047 0.146 0.552 87 K N 9.046 129.395 120.400 -0.084 0.000 2.285 87 K HA 0.103 4.400 4.320 -0.038 0.000 0.286 87 K C -1.387 175.106 176.600 -0.178 0.000 1.072 87 K CA -0.756 55.478 56.287 -0.088 0.000 0.913 87 K CB 0.253 32.712 32.500 -0.069 0.000 1.067 87 K HN -0.181 8.021 8.250 -0.081 0.000 0.479 88 L N 2.800 124.003 121.223 -0.035 0.000 2.334 88 L HA 0.564 4.952 4.340 -0.113 -0.116 0.276 88 L C -0.919 176.169 176.870 0.363 0.000 1.014 88 L CA -1.467 53.417 54.840 0.073 0.000 0.815 88 L CB 2.504 44.675 42.059 0.186 0.000 1.268 88 L HN 0.253 8.503 8.230 0.033 0.000 0.428 89 F N 0.737 120.798 119.950 0.185 0.000 2.450 89 F HA 0.896 5.646 4.527 -0.003 -0.225 0.332 89 F C -0.459 175.378 175.800 0.063 0.000 1.093 89 F CA -3.393 54.648 58.000 0.067 0.000 1.003 89 F CB 2.408 41.453 39.000 0.075 0.000 1.151 89 F HN 0.105 8.453 8.300 0.079 0.000 0.474 90 V N 2.438 122.376 119.914 0.041 0.000 2.569 90 V HA 0.738 5.095 4.120 0.099 -0.177 0.301 90 V C -2.193 173.910 176.094 0.015 0.000 1.044 90 V CA -2.208 60.051 62.300 -0.068 0.000 0.874 90 V CB 3.601 35.081 31.823 -0.571 0.000 1.002 90 V HN -0.152 7.995 8.190 -0.072 0.000 0.424 91 G N 4.910 113.812 108.800 0.170 0.000 2.659 91 G HA2 0.620 4.750 3.960 0.283 0.000 0.296 91 G HA3 0.620 4.820 3.960 0.400 0.000 0.296 91 G C -2.164 172.858 174.900 0.203 0.000 1.369 91 G CA -0.803 44.457 45.100 0.267 0.000 0.937 91 G HN 0.143 8.540 8.290 0.180 0.000 0.485 92 G N 2.408 111.298 108.800 0.150 0.000 2.905 92 G HA2 -0.454 3.471 3.960 -0.058 0.000 0.245 92 G HA3 -0.454 3.546 3.960 0.067 0.000 0.245 92 G C -0.956 174.011 174.900 0.112 0.000 1.004 92 G CA 0.053 45.187 45.100 0.057 0.000 1.089 92 G HN -0.369 8.004 8.290 0.139 0.000 0.456 93 N N -0.737 118.033 118.700 0.117 0.000 2.608 93 N HA -0.505 4.392 4.740 0.262 0.000 0.273 93 N C -0.910 174.715 175.510 0.193 0.000 1.133 93 N CA 1.516 54.672 53.050 0.176 0.000 0.726 93 N CB -0.731 37.802 38.487 0.077 0.000 0.890 93 N HN 0.341 8.694 8.380 -0.045 0.000 0.548 94 I N -6.997 113.724 120.570 0.253 0.000 2.947 94 I HA 0.095 4.334 4.170 0.115 0.000 0.263 94 I C -0.699 175.413 176.117 -0.007 0.000 1.130 94 I CA 2.211 63.567 61.300 0.093 0.000 1.448 94 I CB 1.553 39.572 38.000 0.032 0.000 1.222 94 I HN -0.080 8.438 8.210 0.513 0.000 0.453 95 V N -2.222 117.625 119.914 -0.112 0.000 3.376 95 V HA 0.103 4.381 4.120 -0.053 -0.190 0.313 95 V C 0.636 176.710 176.094 -0.034 0.000 1.393 95 V CA -0.461 61.768 62.300 -0.117 0.000 1.125 95 V CB -0.699 30.954 31.823 -0.282 0.000 1.037 95 V HN -0.315 7.778 8.190 -0.162 0.000 0.440 96 V N 4.201 124.145 119.914 0.050 0.000 2.717 96 V HA -0.326 3.865 4.120 0.119 0.000 0.302 96 V C 0.337 176.448 176.094 0.028 0.000 1.097 96 V CA 2.261 64.608 62.300 0.078 0.000 1.262 96 V CB 0.039 31.916 31.823 0.090 0.000 0.846 96 V HN -0.378 7.839 8.190 0.075 0.017 0.485 97 G N 7.802 116.620 108.800 0.030 0.000 3.391 97 G HA2 -0.230 3.740 3.960 0.016 0.000 0.683 97 G HA3 -0.230 3.733 3.960 0.006 0.000 0.683 97 G C -1.999 172.903 174.900 0.003 0.000 1.071 97 G CA -0.539 44.569 45.100 0.013 0.000 0.904 97 G HN 0.128 8.446 8.290 0.048 0.000 0.452 98 K N -1.426 118.978 120.400 0.005 0.000 3.192 98 K HA -0.307 4.014 4.320 0.003 0.000 0.278 98 K C -1.646 174.948 176.600 -0.010 0.000 1.164 98 K CA 0.565 56.851 56.287 -0.001 0.000 0.816 98 K CB -0.481 32.017 32.500 -0.004 0.000 1.256 98 K HN -0.040 8.217 8.250 0.012 0.000 0.497 99 Q N -2.282 117.513 119.800 -0.009 0.000 2.617 99 Q HA 0.061 4.382 4.340 -0.031 0.000 0.270 99 Q C -2.695 173.299 176.000 -0.010 0.000 0.967 99 Q CA -0.045 55.737 55.803 -0.036 0.000 0.887 99 Q CB 3.054 31.741 28.738 -0.085 0.000 1.516 99 Q HN -0.519 7.735 8.270 0.009 0.020 0.395 100 N N 0.940 119.626 118.700 -0.023 0.000 2.324 100 N HA 0.265 5.129 4.740 0.206 0.000 0.285 100 N C 0.639 176.144 175.510 -0.008 0.000 1.076 100 N CA -0.436 52.666 53.050 0.087 0.000 0.864 100 N CB 1.645 40.209 38.487 0.127 0.000 1.632 100 N HN 0.013 8.359 8.380 -0.057 0.000 0.478 101 W N 3.062 124.298 121.300 -0.106 0.000 2.110 101 W HA -0.459 4.106 4.660 -0.158 0.000 0.355 101 W C -0.931 175.537 176.519 -0.086 0.000 1.718 101 W CA 5.559 62.838 57.345 -0.110 0.000 1.894 101 W CB -2.847 26.559 29.460 -0.090 0.000 0.937 101 W HN 0.787 9.209 8.180 0.403 0.000 0.466 102 P HA -0.269 4.156 4.420 0.009 0.000 0.217 102 P C 1.202 178.460 177.300 -0.071 0.000 1.148 102 P CA 2.760 65.855 63.100 -0.009 0.000 0.828 102 P CB -0.376 31.336 31.700 0.019 0.000 0.783 103 D N -2.715 117.618 120.400 -0.112 0.000 2.149 103 D HA -0.132 4.466 4.640 -0.070 0.000 0.206 103 D C 1.989 178.168 176.300 -0.201 0.000 0.967 103 D CA 3.451 57.379 54.000 -0.120 0.000 0.848 103 D CB 0.004 40.743 40.800 -0.103 0.000 0.998 103 D HN 0.060 8.347 8.370 -0.103 0.021 0.474 104 V N 0.789 120.438 119.914 -0.441 0.000 2.237 104 V HA -0.460 3.315 4.120 -0.575 0.000 0.245 104 V C 1.806 177.580 176.094 -0.533 0.000 1.046 104 V CA 4.251 66.104 62.300 -0.745 0.000 1.007 104 V CB -0.023 30.923 31.823 -1.462 0.000 0.638 104 V HN -0.779 7.047 8.190 -0.472 0.081 0.445 105 E N -1.778 118.120 120.200 -0.504 0.000 2.070 105 E HA -0.480 3.740 4.350 -0.218 0.000 0.197 105 E C 2.523 179.084 176.600 -0.064 0.000 1.004 105 E CA 3.235 59.500 56.400 -0.225 0.000 0.805 105 E CB -0.470 29.154 29.700 -0.127 0.000 0.744 105 E HN -0.022 7.935 8.360 -0.673 0.000 0.451 106 Q N -1.232 118.532 119.800 -0.060 0.000 2.061 106 Q HA -0.323 4.020 4.340 0.005 0.000 0.204 106 Q C 2.423 178.447 176.000 0.041 0.000 0.984 106 Q CA 2.985 58.786 55.803 -0.004 0.000 0.846 106 Q CB -0.003 28.727 28.738 -0.013 0.000 0.902 106 Q HN -0.628 7.580 8.270 -0.104 0.000 0.421 107 R N -1.088 119.456 120.500 0.073 0.000 2.055 107 R HA -0.220 4.163 4.340 0.072 0.000 0.226 107 R C 2.622 179.041 176.300 0.198 0.000 1.135 107 R CA 3.154 59.332 56.100 0.131 0.000 0.959 107 R CB -0.049 30.354 30.300 0.172 0.000 0.854 107 R HN -0.483 7.805 8.270 0.030 0.000 0.431 108 F N -1.576 118.360 119.950 -0.022 0.000 2.102 108 F HA -0.273 4.341 4.527 0.144 0.000 0.298 108 F C 2.161 178.073 175.800 0.186 0.000 1.105 108 F CA 3.190 61.246 58.000 0.093 0.000 1.239 108 F CB -0.323 38.657 39.000 -0.033 0.000 0.991 108 F HN 0.251 8.857 8.300 0.509 0.000 0.474 109 K N -2.365 118.208 120.400 0.288 0.000 2.155 109 K HA -0.195 4.443 4.320 0.311 -0.131 0.203 109 K C 2.406 179.081 176.600 0.125 0.000 1.052 109 K CA 2.523 58.939 56.287 0.214 0.000 0.948 109 K CB -0.221 32.358 32.500 0.132 0.000 0.728 109 K HN -0.557 7.835 8.250 0.238 0.000 0.448 110 A N 0.231 123.107 122.820 0.092 0.000 1.930 110 A HA -0.140 4.204 4.320 0.042 0.000 0.217 110 A C 1.521 179.120 177.584 0.024 0.000 1.175 110 A CA 2.815 54.881 52.037 0.048 0.000 0.627 110 A CB -0.306 18.715 19.000 0.035 0.000 0.815 110 A HN -0.474 7.739 8.150 0.104 0.000 0.443 111 M N -6.203 113.410 119.600 0.020 0.000 2.561 111 M HA 0.074 4.536 4.480 -0.031 0.000 0.238 111 M C -0.206 176.055 176.300 -0.065 0.000 1.131 111 M CA 0.141 55.423 55.300 -0.029 0.000 1.046 111 M CB 0.273 32.839 32.600 -0.056 0.000 1.532 111 M HN -0.574 7.747 8.290 0.052 0.000 0.497 112 G N -1.662 107.114 108.800 -0.041 0.000 4.166 112 G HA2 -0.028 3.857 3.960 -0.126 0.000 0.115 112 G HA3 -0.028 3.767 3.960 -0.276 0.000 0.115 112 G C -1.383 173.472 174.900 -0.076 0.000 1.297 112 G CA 0.103 45.119 45.100 -0.140 0.000 1.045 112 G HN -0.837 7.292 8.290 0.029 0.179 0.346 113 F N 1.390 121.361 119.950 0.036 0.000 2.646 113 F HA -0.311 4.255 4.527 0.065 0.000 0.363 113 F C 0.558 176.404 175.800 0.075 0.000 1.143 113 F CA 2.333 60.377 58.000 0.074 0.000 1.356 113 F CB 0.131 39.210 39.000 0.131 0.000 1.055 113 F HN -0.483 7.854 8.300 0.063 0.000 0.606 114 D N 1.785 122.380 120.400 0.325 0.000 2.085 114 D HA -0.167 4.576 4.640 0.171 0.000 0.199 114 D C -0.574 175.859 176.300 0.221 0.000 0.981 114 D CA 2.889 57.040 54.000 0.251 0.000 0.834 114 D CB 1.410 42.379 40.800 0.281 0.000 0.992 114 D HN 0.011 8.619 8.370 0.398 0.000 0.457 115 R N -6.322 114.321 120.500 0.239 0.000 2.707 115 R HA 0.283 4.603 4.340 -0.033 0.000 0.272 115 R C -2.026 174.152 176.300 -0.204 0.000 1.011 115 R CA -0.960 55.106 56.100 -0.056 0.000 0.893 115 R CB 4.088 34.194 30.300 -0.322 0.000 1.233 115 R HN -0.740 7.786 8.270 0.427 0.000 0.464 116 V N 0.884 120.625 119.914 -0.287 0.000 2.604 116 V HA 0.520 4.630 4.120 -0.336 -0.192 0.305 116 V C -0.383 175.569 176.094 -0.237 0.000 1.043 116 V CA -1.612 60.539 62.300 -0.248 0.000 0.888 116 V CB 2.334 34.073 31.823 -0.140 0.000 0.995 116 V HN 0.403 8.467 8.190 -0.210 0.000 0.429 117 Y N 6.175 126.560 120.300 0.141 0.000 2.383 117 Y HA 0.312 4.816 4.550 -0.077 0.000 0.344 117 Y C -1.717 174.005 175.900 -0.297 0.000 0.986 117 Y CA -2.591 55.487 58.100 -0.037 0.000 1.175 117 Y CB 0.361 38.762 38.460 -0.097 0.000 1.152 117 Y HN 0.032 8.193 8.280 -0.199 0.000 0.511 118 P HA 0.028 2.603 4.420 -3.075 0.000 0.263 118 P C -2.266 174.583 177.300 -0.751 0.000 1.195 118 P CA -1.516 60.753 63.100 -1.385 0.000 0.762 118 P CB -0.519 30.692 31.700 -0.815 0.000 0.799 119 P HA -0.117 4.131 4.420 -0.285 0.000 0.264 119 P C -0.067 177.073 177.300 -0.267 0.000 1.229 119 P CA 0.536 63.395 63.100 -0.402 0.000 0.780 119 P CB -0.443 31.053 31.700 -0.341 0.000 0.808 120 G N 3.757 112.445 108.800 -0.187 0.000 2.613 120 G HA2 -0.156 3.738 3.960 -0.112 0.000 0.199 120 G HA3 -0.156 3.718 3.960 -0.145 0.000 0.199 120 G C -0.558 174.267 174.900 -0.125 0.000 0.991 120 G CA -0.141 44.875 45.100 -0.140 0.000 0.756 120 G HN 0.271 8.459 8.290 -0.170 0.000 0.515 121 T N 4.326 118.796 114.554 -0.140 0.000 2.884 121 T HA 0.092 4.376 4.350 -0.111 0.000 0.298 121 T C 0.446 175.055 174.700 -0.152 0.000 0.998 121 T CA 0.439 62.458 62.100 -0.136 0.000 1.124 121 T CB 0.374 69.161 68.868 -0.135 0.000 0.931 121 T HN -0.538 7.607 8.240 -0.157 0.000 0.531 122 S N 6.551 122.174 115.700 -0.129 0.000 2.589 122 S HA 0.179 4.585 4.470 -0.107 0.000 0.265 122 S C 0.104 174.614 174.600 -0.150 0.000 1.342 122 S CA -1.444 56.686 58.200 -0.117 0.000 1.005 122 S CB 0.198 63.348 63.200 -0.083 0.000 0.909 122 S HN 0.167 8.412 8.310 -0.108 0.000 0.555 123 P HA 0.188 4.620 4.420 0.019 0.000 0.245 123 P C 0.240 177.542 177.300 0.002 0.000 1.206 123 P CA 0.840 63.910 63.100 -0.051 0.000 0.781 123 P CB 0.711 32.276 31.700 -0.225 0.000 0.994 124 E N -0.269 119.911 120.200 -0.034 0.000 2.204 124 E HA -0.266 4.102 4.350 0.031 0.000 0.194 124 E C 1.701 178.306 176.600 0.010 0.000 0.989 124 E CA 3.242 59.643 56.400 0.002 0.000 0.824 124 E CB -0.868 28.826 29.700 -0.009 0.000 0.756 124 E HN -0.369 7.909 8.360 -0.061 0.046 0.477 125 T N 0.727 115.257 114.554 -0.039 0.000 2.904 125 T HA -0.196 4.155 4.350 0.002 0.000 0.267 125 T C 1.582 176.251 174.700 -0.051 0.000 1.059 125 T CA 4.437 66.512 62.100 -0.042 0.000 1.137 125 T CB -0.410 68.409 68.868 -0.083 0.000 0.879 125 T HN -0.266 7.909 8.240 -0.073 0.021 0.467 126 T N 4.800 119.267 114.554 -0.146 0.000 2.942 126 T HA -0.153 4.073 4.350 -0.207 0.000 0.265 126 T C 1.462 176.225 174.700 0.106 0.000 1.062 126 T CA 4.368 66.356 62.100 -0.186 0.000 1.139 126 T CB -0.190 68.460 68.868 -0.363 0.000 0.883 126 T HN -0.829 7.160 8.240 -0.083 0.202 0.468 127 I N 0.818 121.483 120.570 0.159 0.000 2.406 127 I HA -0.312 3.977 4.170 0.198 0.000 0.249 127 I C 1.118 177.353 176.117 0.197 0.000 1.122 127 I CA 3.717 65.141 61.300 0.207 0.000 1.431 127 I CB -0.447 37.688 38.000 0.226 0.000 1.087 127 I HN 0.054 8.319 8.210 0.126 0.020 0.424 128 A N -0.565 122.337 122.820 0.137 0.000 1.968 128 A HA -0.180 4.380 4.320 0.139 -0.156 0.217 128 A C 1.633 179.300 177.584 0.138 0.000 1.169 128 A CA 2.603 54.714 52.037 0.123 0.000 0.638 128 A CB -0.831 18.216 19.000 0.078 0.000 0.812 128 A HN -0.246 7.778 8.150 0.101 0.187 0.446 129 D N 0.005 120.484 120.400 0.131 0.000 2.078 129 D HA -0.230 4.475 4.640 0.109 0.000 0.193 129 D C 2.069 178.562 176.300 0.322 0.000 0.990 129 D CA 3.293 57.380 54.000 0.146 0.000 0.827 129 D CB -0.007 40.769 40.800 -0.040 0.000 0.975 129 D HN -0.047 8.187 8.370 0.098 0.195 0.451 130 M N -2.894 116.969 119.600 0.440 0.000 2.159 130 M HA -0.349 4.415 4.480 0.473 0.000 0.263 130 M C 2.114 178.595 176.300 0.302 0.000 1.063 130 M CA 3.798 59.334 55.300 0.394 0.000 1.110 130 M CB -0.330 32.376 32.600 0.177 0.000 1.374 130 M HN -0.297 8.238 8.290 0.408 0.000 0.411 131 K N 0.094 120.672 120.400 0.297 0.000 1.985 131 K HA -0.365 4.128 4.320 0.288 0.000 0.210 131 K C 2.589 179.292 176.600 0.173 0.000 1.047 131 K CA 3.282 59.720 56.287 0.252 0.000 0.932 131 K CB -0.316 32.319 32.500 0.225 0.000 0.716 131 K HN -0.231 8.180 8.250 0.289 0.013 0.439 132 E N -1.036 119.256 120.200 0.155 0.000 2.160 132 E HA -0.309 4.315 4.350 0.099 -0.215 0.195 132 E C 2.596 179.268 176.600 0.120 0.000 0.991 132 E CA 2.594 59.065 56.400 0.119 0.000 0.810 132 E CB -0.057 29.705 29.700 0.103 0.000 0.742 132 E HN -0.445 8.014 8.360 0.164 0.000 0.466 133 V N -1.072 118.936 119.914 0.157 0.000 2.453 133 V HA -0.344 3.851 4.120 0.124 0.000 0.247 133 V C 1.471 177.635 176.094 0.116 0.000 1.048 133 V CA 2.980 65.369 62.300 0.148 0.000 1.049 133 V CB 0.400 32.350 31.823 0.213 0.000 0.672 133 V HN -0.311 7.973 8.190 0.192 0.021 0.457 134 L N -3.844 117.457 121.223 0.130 0.000 2.611 134 L HA 0.120 4.511 4.340 0.085 0.000 0.229 134 L C 0.004 176.921 176.870 0.078 0.000 1.137 134 L CA -0.222 54.682 54.840 0.106 0.000 0.901 134 L CB 0.090 42.239 42.059 0.149 0.000 1.098 134 L HN -0.385 7.834 8.230 0.161 0.107 0.456 135 G N -1.313 107.532 108.800 0.075 0.000 2.370 135 G HA2 -0.296 3.696 3.960 0.052 0.000 0.268 135 G HA3 -0.296 3.690 3.960 0.043 0.000 0.268 135 G C -0.743 174.186 174.900 0.048 0.000 1.122 135 G CA 0.167 45.299 45.100 0.053 0.000 0.963 135 G HN -0.468 7.795 8.290 0.087 0.079 0.500 136 V N -1.811 118.141 119.914 0.063 0.000 3.206 136 V HA 0.308 4.450 4.120 0.036 0.000 0.305 136 V C -1.661 174.471 176.094 0.065 0.000 1.257 136 V CA -1.629 60.705 62.300 0.056 0.000 1.057 136 V CB 2.784 34.646 31.823 0.065 0.000 1.075 136 V HN -0.517 7.719 8.190 0.077 0.000 0.443 137 E N 0.000 120.232 120.200 0.054 0.000 2.725 137 E HA 0.000 4.378 4.350 0.047 0.000 0.291 137 E CA 0.000 56.433 56.400 0.055 0.000 0.976 137 E CB 0.000 29.745 29.700 0.076 0.000 0.812 137 E HN 0.000 8.386 8.360 0.043 0.000 0.440