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 2gbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE VAYWLVKSEP SVWSWDQQVA KGAAGEAWTG VRNHSAKLHM VAMRRGDRAF DATA SEQUENCE YYHSNEGKEI VGIAEIIREA YPDPTDASGK FVCVDIKADK PLKTPVTLAA DATA SEQUENCE VKAEPRLADM ALMKYSRLSV QPVTAEEWKL VCKMGGLLEH HHHHH 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 V HA 0.000 4.005 4.120 -0.192 0.000 0.244 1 V C 0.000 175.846 176.094 -0.414 0.000 1.182 1 V CA 0.000 62.174 62.300 -0.210 0.000 1.235 1 V CB 0.000 31.708 31.823 -0.191 0.000 1.184 2 A N 5.450 127.972 122.820 -0.497 0.000 2.486 2 A HA 0.734 4.406 4.320 -1.080 0.000 0.277 2 A C -2.487 174.311 177.584 -1.310 0.000 1.282 2 A CA -1.214 50.270 52.037 -0.921 0.000 0.784 2 A CB 3.700 22.254 19.000 -0.745 0.000 1.350 2 A HN 0.079 8.490 8.150 -0.233 -0.401 0.454 3 Y N -4.175 115.557 120.300 -0.946 0.000 2.350 3 Y HA 1.019 5.343 4.550 -0.823 -0.268 0.338 3 Y C -0.636 174.813 175.900 -0.752 0.000 0.961 3 Y CA -2.159 55.443 58.100 -0.830 0.000 1.100 3 Y CB 1.989 40.055 38.460 -0.656 0.000 1.179 3 Y HN 0.138 7.787 8.280 -1.051 0.000 0.454 4 W N -0.055 121.326 121.300 0.135 0.000 3.205 4 W HA 0.729 5.630 4.660 0.211 -0.115 0.336 4 W C -1.610 175.077 176.519 0.280 0.000 1.171 4 W CA -1.761 55.697 57.345 0.188 0.000 1.035 4 W CB 4.161 33.685 29.460 0.107 0.000 1.500 4 W HN 0.980 9.156 8.180 0.169 0.105 0.602 5 L N -0.240 121.302 121.223 0.532 0.000 2.476 5 L HA 0.454 5.283 4.340 0.474 -0.205 0.269 5 L C -2.283 174.750 176.870 0.271 0.000 0.965 5 L CA -0.471 54.620 54.840 0.418 0.000 0.845 5 L CB 3.424 45.708 42.059 0.375 0.000 1.259 5 L HN 0.412 8.987 8.230 0.575 0.000 0.403 6 V N 1.839 121.874 119.914 0.202 0.000 2.667 6 V HA 0.560 4.890 4.120 0.139 -0.126 0.308 6 V C -1.832 174.346 176.094 0.140 0.000 1.048 6 V CA -3.495 58.868 62.300 0.106 0.000 0.928 6 V CB 3.078 34.824 31.823 -0.129 0.000 1.004 6 V HN 0.493 8.828 8.190 0.241 0.000 0.444 7 K N 5.399 125.924 120.400 0.209 0.000 2.265 7 K HA 0.696 5.410 4.320 0.315 -0.205 0.267 7 K C -0.921 175.840 176.600 0.269 0.000 0.994 7 K CA -1.100 55.350 56.287 0.271 0.000 0.860 7 K CB 1.392 34.069 32.500 0.295 0.000 1.099 7 K HN 0.186 8.581 8.250 0.241 0.000 0.448 8 S N 4.214 120.013 115.700 0.164 0.000 2.538 8 S HA 0.261 4.953 4.470 0.371 0.000 0.288 8 S C -1.411 173.359 174.600 0.285 0.000 1.108 8 S CA -1.648 56.721 58.200 0.282 0.000 0.971 8 S CB 2.064 65.461 63.200 0.328 0.000 1.041 8 S HN 0.974 9.303 8.310 0.033 0.000 0.483 9 E N 7.737 128.095 120.200 0.263 0.000 2.200 9 E HA 0.571 5.152 4.350 0.090 -0.177 0.283 9 E C -0.577 176.106 176.600 0.139 0.000 1.015 9 E CA -3.548 52.942 56.400 0.150 0.000 0.819 9 E CB 0.302 30.061 29.700 0.099 0.000 1.081 9 E HN 0.595 9.119 8.360 0.274 0.000 0.397 10 P HA -0.024 4.582 4.420 -0.027 -0.202 0.222 10 P C 0.048 177.338 177.300 -0.016 0.000 1.147 10 P CA 2.015 65.004 63.100 -0.185 0.000 0.790 10 P CB 0.201 31.578 31.700 -0.539 0.000 0.780 11 S N -3.373 112.329 115.700 0.003 0.000 2.428 11 S HA -0.114 4.363 4.470 0.011 0.000 0.230 11 S C 0.915 175.564 174.600 0.083 0.000 1.014 11 S CA 2.371 60.588 58.200 0.028 0.000 0.957 11 S CB 0.094 63.304 63.200 0.017 0.000 0.784 11 S HN -0.020 8.243 8.310 -0.014 0.039 0.499 12 V N -1.091 118.910 119.914 0.146 0.000 2.521 12 V HA 0.059 4.278 4.120 0.165 0.000 0.239 12 V C -0.399 175.927 176.094 0.387 0.000 1.053 12 V CA 1.433 63.862 62.300 0.215 0.000 1.073 12 V CB 1.118 33.058 31.823 0.195 0.000 0.746 12 V HN -0.342 7.789 8.190 0.147 0.148 0.476 13 W N 0.573 121.989 121.300 0.193 0.000 2.647 13 W HA 0.178 4.974 4.660 0.228 0.000 0.328 13 W C -2.135 174.630 176.519 0.410 0.000 1.018 13 W CA -0.893 56.627 57.345 0.291 0.000 1.245 13 W CB 2.034 31.729 29.460 0.391 0.000 1.356 13 W HN 0.263 8.609 8.180 0.451 0.105 0.443 14 S N 7.508 123.175 115.700 -0.056 0.000 2.707 14 S HA 0.080 4.781 4.470 0.385 0.000 0.276 14 S C 0.663 175.348 174.600 0.141 0.000 1.179 14 S CA -1.681 56.599 58.200 0.134 0.000 0.992 14 S CB 1.405 64.596 63.200 -0.014 0.000 1.030 14 S HN 0.402 8.495 8.310 -0.362 0.000 0.554 15 W N 2.482 123.842 121.300 0.100 0.000 2.444 15 W HA -0.118 4.272 4.660 -0.450 0.000 0.308 15 W C 0.245 176.629 176.519 -0.225 0.000 1.183 15 W CA 2.893 60.150 57.345 -0.147 0.000 1.340 15 W CB 0.699 30.155 29.460 -0.007 0.000 1.138 15 W HN 0.687 9.181 8.180 0.524 0.000 0.510 16 D N -1.757 118.487 120.400 -0.260 0.000 2.182 16 D HA -0.410 3.907 4.640 -0.537 0.000 0.201 16 D C 2.099 178.152 176.300 -0.410 0.000 0.986 16 D CA 4.301 58.075 54.000 -0.376 0.000 0.847 16 D CB -0.969 39.728 40.800 -0.170 0.000 0.942 16 D HN 0.078 8.467 8.370 0.032 0.000 0.467 17 Q N -1.991 117.552 119.800 -0.428 0.000 2.135 17 Q HA -0.300 3.783 4.340 -0.427 0.000 0.204 17 Q C 1.429 177.065 176.000 -0.607 0.000 0.981 17 Q CA 2.796 58.245 55.803 -0.589 0.000 0.856 17 Q CB -0.298 27.898 28.738 -0.902 0.000 0.902 17 Q HN -0.086 7.957 8.270 -0.343 0.021 0.425 18 Q N -2.209 117.243 119.800 -0.579 0.000 2.339 18 Q HA -0.087 4.286 4.340 0.055 0.000 0.205 18 Q C 2.074 177.852 176.000 -0.370 0.000 0.925 18 Q CA 1.720 57.374 55.803 -0.248 0.000 0.898 18 Q CB 0.601 29.307 28.738 -0.053 0.000 1.013 18 Q HN -0.431 7.318 8.270 -0.641 0.137 0.504 19 V N 0.724 120.250 119.914 -0.645 0.000 2.358 19 V HA -0.519 3.262 4.120 -0.566 0.000 0.246 19 V C 2.099 178.011 176.094 -0.304 0.000 1.047 19 V CA 3.681 65.635 62.300 -0.578 0.000 1.035 19 V CB -0.161 31.231 31.823 -0.718 0.000 0.658 19 V HN -0.002 7.623 8.190 -0.793 0.090 0.452 20 A N -1.799 120.865 122.820 -0.261 0.000 2.172 20 A HA -0.157 4.082 4.320 -0.135 0.000 0.216 20 A C 0.306 177.835 177.584 -0.092 0.000 1.154 20 A CA 2.482 54.427 52.037 -0.154 0.000 0.701 20 A CB -0.385 18.529 19.000 -0.142 0.000 0.789 20 A HN -0.184 7.773 8.150 -0.322 0.000 0.465 21 K N -2.592 117.760 120.400 -0.081 0.000 2.514 21 K HA 0.090 4.420 4.320 0.016 0.000 0.207 21 K C 0.660 177.263 176.600 0.005 0.000 1.035 21 K CA -0.767 55.526 56.287 0.010 0.000 1.113 21 K CB -0.179 32.396 32.500 0.125 0.000 0.846 21 K HN -0.814 7.222 8.250 -0.142 0.128 0.491 22 G N 0.589 109.358 108.800 -0.052 0.000 2.421 22 G HA2 -0.211 3.725 3.960 -0.040 0.000 0.216 22 G HA3 -0.211 3.708 3.960 -0.067 0.000 0.216 22 G C -0.219 174.679 174.900 -0.003 0.000 1.171 22 G CA 2.133 47.207 45.100 -0.043 0.000 0.775 22 G HN -0.227 7.849 8.290 -0.087 0.161 0.543 23 A N -1.051 121.767 122.820 -0.003 0.000 2.251 23 A HA 0.084 4.411 4.320 0.012 0.000 0.209 23 A C -0.268 177.328 177.584 0.020 0.000 1.187 23 A CA 0.611 52.653 52.037 0.008 0.000 0.823 23 A CB -0.572 18.429 19.000 0.001 0.000 0.846 23 A HN -0.071 8.070 8.150 -0.016 0.000 0.486 24 A N -1.368 121.469 122.820 0.030 0.000 1.909 24 A HA 0.174 4.515 4.320 0.036 0.000 0.210 24 A C 0.180 177.802 177.584 0.063 0.000 1.273 24 A CA -0.207 51.857 52.037 0.046 0.000 0.654 24 A CB 0.892 19.925 19.000 0.056 0.000 0.945 24 A HN -0.639 7.320 8.150 0.026 0.206 0.471 25 G N -1.202 107.649 108.800 0.085 0.000 2.721 25 G HA2 -0.321 3.899 3.960 0.109 0.000 0.686 25 G HA3 -0.321 3.689 3.960 0.084 0.000 0.686 25 G C -1.562 173.412 174.900 0.123 0.000 1.236 25 G CA -0.467 44.693 45.100 0.101 0.000 0.786 25 G HN -0.163 8.065 8.290 0.086 0.114 0.616 26 E N 0.594 120.869 120.200 0.124 0.000 2.266 26 E HA 0.361 4.766 4.350 0.092 0.000 0.268 26 E C -1.500 175.156 176.600 0.094 0.000 0.879 26 E CA -1.474 54.979 56.400 0.087 0.000 0.762 26 E CB 4.038 33.736 29.700 -0.003 0.000 1.199 26 E HN 0.126 8.559 8.360 0.122 0.000 0.422 27 A N 4.162 127.035 122.820 0.089 0.000 2.354 27 A HA 0.228 4.840 4.320 0.151 -0.201 0.281 27 A C -0.090 177.558 177.584 0.107 0.000 1.174 27 A CA -0.823 51.281 52.037 0.112 0.000 0.828 27 A CB 0.619 19.685 19.000 0.111 0.000 1.099 27 A HN 0.523 8.711 8.150 0.065 0.000 0.516 28 W N 7.253 128.477 121.300 -0.128 0.000 1.828 28 W HA -0.049 4.496 4.660 -0.191 0.000 0.470 28 W C -1.121 175.302 176.519 -0.159 0.000 0.786 28 W CA -0.739 56.515 57.345 -0.153 0.000 1.816 28 W CB -0.090 29.300 29.460 -0.116 0.000 1.798 28 W HN 0.866 9.209 8.180 0.273 0.000 0.252 29 T N -1.620 112.775 114.554 -0.264 0.000 2.936 29 T HA 0.109 4.398 4.350 -0.232 -0.079 0.282 29 T C 0.770 175.235 174.700 -0.391 0.000 1.003 29 T CA -1.415 60.519 62.100 -0.277 0.000 1.005 29 T CB 1.824 70.572 68.868 -0.200 0.000 1.097 29 T HN -0.359 7.694 8.240 -0.276 0.022 0.532 30 G N 0.501 109.090 108.800 -0.351 0.000 2.143 30 G HA2 -0.318 3.397 3.960 -0.409 0.000 0.248 30 G HA3 -0.318 3.422 3.960 -0.367 0.000 0.248 30 G C -0.103 174.536 174.900 -0.435 0.000 0.991 30 G CA 0.708 45.571 45.100 -0.395 0.000 0.689 30 G HN 0.654 9.208 8.290 -0.304 -0.446 0.522 31 V N -1.906 117.768 119.914 -0.400 0.000 2.326 31 V HA 0.069 3.995 4.120 -0.322 0.000 0.249 31 V C -0.626 175.269 176.094 -0.330 0.000 1.114 31 V CA -1.080 61.032 62.300 -0.312 0.000 1.028 31 V CB -1.343 30.374 31.823 -0.177 0.000 1.170 31 V HN -0.661 7.278 8.190 -0.355 0.038 0.494 32 R N 3.658 123.929 120.500 -0.382 0.000 2.276 32 R HA -0.126 3.913 4.340 -0.501 0.000 0.196 32 R C -0.615 175.520 176.300 -0.276 0.000 0.961 32 R CA 0.320 56.187 56.100 -0.388 0.000 1.024 32 R CB 0.029 30.107 30.300 -0.371 0.000 0.940 32 R HN -0.531 7.534 8.270 -0.342 0.000 0.480 33 N N -0.102 118.480 118.700 -0.197 0.000 2.420 33 N HA -0.083 4.572 4.740 -0.142 0.000 0.262 33 N C -0.015 175.449 175.510 -0.077 0.000 1.144 33 N CA 0.048 53.017 53.050 -0.134 0.000 0.952 33 N CB 0.328 38.765 38.487 -0.083 0.000 1.081 33 N HN -0.397 7.825 8.380 -0.190 0.044 0.480 34 H N 6.150 125.246 119.070 0.043 0.000 2.470 34 H HA -0.187 4.413 4.556 0.074 0.000 0.289 34 H C 1.907 177.245 175.328 0.016 0.000 1.033 34 H CA 2.984 59.059 56.048 0.044 0.000 1.331 34 H CB 0.448 30.229 29.762 0.032 0.000 1.414 34 H HN 0.694 8.960 8.280 -0.023 0.000 0.545 35 S N 0.260 116.013 115.700 0.088 0.000 2.355 35 S HA -0.342 4.166 4.470 0.064 0.000 0.222 35 S C 1.309 175.845 174.600 -0.108 0.000 1.031 35 S CA 3.498 61.696 58.200 -0.004 0.000 0.993 35 S CB -0.218 62.935 63.200 -0.077 0.000 0.859 35 S HN -0.015 8.383 8.310 0.067 -0.048 0.453 36 A N 1.399 124.158 122.820 -0.103 0.000 1.902 36 A HA -0.286 3.907 4.320 -0.213 0.000 0.217 36 A C 1.567 179.151 177.584 -0.000 0.000 1.181 36 A CA 2.964 54.946 52.037 -0.091 0.000 0.623 36 A CB -0.619 18.372 19.000 -0.014 0.000 0.818 36 A HN 0.302 8.831 8.150 -0.066 -0.419 0.443 37 K N -1.101 119.329 120.400 0.050 0.000 2.032 37 K HA -0.357 4.002 4.320 0.064 0.000 0.209 37 K C 2.056 178.703 176.600 0.079 0.000 1.048 37 K CA 3.170 59.509 56.287 0.086 0.000 0.927 37 K CB -0.037 32.566 32.500 0.171 0.000 0.712 37 K HN -0.513 7.766 8.250 0.049 0.000 0.441 38 L N -1.888 119.407 121.223 0.121 0.000 2.042 38 L HA -0.431 3.959 4.340 0.084 0.000 0.210 38 L C 2.000 178.957 176.870 0.144 0.000 1.076 38 L CA 3.029 57.952 54.840 0.138 0.000 0.749 38 L CB -0.200 41.974 42.059 0.192 0.000 0.893 38 L HN 0.034 8.232 8.230 0.131 0.111 0.432 39 H N -2.853 116.180 119.070 -0.063 0.000 2.428 39 H HA -0.237 4.268 4.556 -0.085 0.000 0.296 39 H C 2.461 177.460 175.328 -0.547 0.000 1.062 39 H CA 2.510 58.432 56.048 -0.209 0.000 1.350 39 H CB 0.268 29.965 29.762 -0.108 0.000 1.403 39 H HN -0.597 7.848 8.280 0.291 0.010 0.533 40 M N -0.670 118.802 119.600 -0.214 0.000 2.492 40 M HA -0.256 3.911 4.480 -0.522 0.000 0.262 40 M C 0.708 176.892 176.300 -0.192 0.000 1.090 40 M CA 2.606 57.736 55.300 -0.283 0.000 1.110 40 M CB 0.109 32.647 32.600 -0.104 0.000 1.407 40 M HN -0.510 7.619 8.290 -0.056 0.127 0.470 41 V N -3.001 116.850 119.914 -0.104 0.000 2.667 41 V HA -0.260 3.837 4.120 -0.039 0.000 0.252 41 V C 1.361 177.426 176.094 -0.048 0.000 1.065 41 V CA 1.649 63.919 62.300 -0.050 0.000 1.083 41 V CB -0.209 31.607 31.823 -0.011 0.000 0.692 41 V HN -0.401 7.609 8.190 -0.071 0.137 0.468 42 A N -2.347 120.428 122.820 -0.074 0.000 2.067 42 A HA -0.087 4.265 4.320 0.054 0.000 0.217 42 A C 0.266 177.887 177.584 0.062 0.000 1.156 42 A CA 0.742 52.800 52.037 0.035 0.000 0.683 42 A CB 0.290 19.398 19.000 0.181 0.000 0.808 42 A HN -0.823 7.120 8.150 -0.135 0.126 0.455 43 M N -1.237 118.279 119.600 -0.141 0.000 2.245 43 M HA -0.268 4.466 4.480 0.126 -0.178 0.344 43 M C -0.808 175.490 176.300 -0.004 0.000 1.170 43 M CA 1.701 56.946 55.300 -0.092 0.000 1.135 43 M CB 0.372 32.773 32.600 -0.331 0.000 1.574 43 M HN -0.761 7.191 8.290 -0.303 0.156 0.452 44 R N -1.003 119.521 120.500 0.041 0.000 2.922 44 R HA 0.450 4.804 4.340 0.023 0.000 0.256 44 R C -0.662 175.652 176.300 0.023 0.000 1.138 44 R CA -2.395 53.721 56.100 0.027 0.000 0.995 44 R CB 4.233 34.547 30.300 0.024 0.000 1.226 44 R HN 0.280 8.953 8.270 0.087 -0.351 0.481 45 R N 1.243 121.754 120.500 0.019 0.000 2.404 45 R HA -0.507 4.037 4.340 0.022 -0.191 0.315 45 R C 0.914 177.216 176.300 0.002 0.000 1.032 45 R CA 1.663 57.772 56.100 0.015 0.000 0.992 45 R CB -0.581 29.727 30.300 0.014 0.000 0.959 45 R HN -0.168 8.443 8.270 0.019 -0.329 0.428 46 G N 6.921 115.720 108.800 -0.000 0.000 2.253 46 G HA2 -0.350 3.603 3.960 -0.013 0.000 0.209 46 G HA3 -0.350 3.590 3.960 -0.035 0.000 0.209 46 G C -0.767 174.097 174.900 -0.059 0.000 0.997 46 G CA -0.558 44.527 45.100 -0.024 0.000 0.640 46 G HN 0.796 9.093 8.290 0.012 0.000 0.496 47 D N 3.032 123.418 120.400 -0.024 0.000 2.414 47 D HA -0.049 4.593 4.640 -0.153 -0.094 0.242 47 D C -1.051 175.253 176.300 0.006 0.000 1.129 47 D CA 2.831 56.828 54.000 -0.007 0.000 0.885 47 D CB 0.666 41.592 40.800 0.209 0.000 1.198 47 D HN -0.415 7.889 8.370 0.005 0.069 0.437 48 R N 1.569 122.009 120.500 -0.100 0.000 2.686 48 R HA 0.885 5.446 4.340 0.088 -0.168 0.286 48 R C -1.628 174.723 176.300 0.084 0.000 0.969 48 R CA -1.450 54.626 56.100 -0.040 0.000 0.898 48 R CB 4.012 34.200 30.300 -0.188 0.000 1.183 48 R HN 0.523 8.616 8.270 -0.295 0.000 0.456 49 A N 1.393 124.403 122.820 0.317 0.000 2.479 49 A HA 0.717 5.515 4.320 0.470 -0.196 0.296 49 A C -2.197 175.619 177.584 0.386 0.000 1.121 49 A CA -2.303 49.981 52.037 0.412 0.000 0.743 49 A CB 3.853 23.049 19.000 0.327 0.000 1.323 49 A HN 1.015 9.230 8.150 0.300 0.115 0.415 50 F N -1.012 119.187 119.950 0.415 0.000 2.420 50 F HA 0.204 4.791 4.527 0.099 0.000 0.352 50 F C -0.503 175.405 175.800 0.180 0.000 1.108 50 F CA -1.129 56.975 58.000 0.173 0.000 1.162 50 F CB 1.328 40.354 39.000 0.045 0.000 1.118 50 F HN 0.276 8.740 8.300 0.456 0.109 0.510 51 Y N 7.703 128.132 120.300 0.214 0.000 2.616 51 Y HA -0.038 4.595 4.550 0.138 0.000 0.350 51 Y C -2.479 173.425 175.900 0.008 0.000 1.119 51 Y CA -0.809 57.344 58.100 0.089 0.000 1.467 51 Y CB 0.008 38.486 38.460 0.029 0.000 1.287 51 Y HN 0.728 9.250 8.280 0.403 0.000 0.504 52 Y N 9.424 129.550 120.300 -0.290 0.000 2.335 52 Y HA 0.371 4.957 4.550 -0.210 -0.162 0.339 52 Y C -1.698 174.031 175.900 -0.285 0.000 0.987 52 Y CA -2.107 55.854 58.100 -0.232 0.000 1.140 52 Y CB 1.964 40.377 38.460 -0.078 0.000 1.173 52 Y HN 0.456 8.738 8.280 0.004 0.000 0.486 53 H N 11.510 130.193 119.070 -0.645 0.000 2.742 53 H HA 0.656 5.326 4.556 -0.331 -0.312 0.302 53 H C -0.401 174.569 175.328 -0.596 0.000 1.069 53 H CA -1.096 54.667 56.048 -0.474 0.000 1.446 53 H CB 1.082 30.680 29.762 -0.274 0.000 1.462 53 H HN 0.857 8.671 8.280 -0.603 0.104 0.499 54 S N 3.495 119.147 115.700 -0.081 0.000 2.713 54 S HA 0.063 4.504 4.470 -0.049 0.000 0.283 54 S C -0.264 174.337 174.600 0.002 0.000 1.161 54 S CA -1.415 56.793 58.200 0.013 0.000 0.999 54 S CB 1.278 64.593 63.200 0.192 0.000 1.039 54 S HN 0.150 8.365 8.310 0.061 0.132 0.548 55 N N 0.667 119.382 118.700 0.025 0.000 3.371 55 N HA -0.376 4.378 4.740 0.024 0.000 0.225 55 N C -0.813 174.682 175.510 -0.025 0.000 0.158 55 N CA 2.681 55.737 53.050 0.009 0.000 3.732 55 N CB -0.808 37.686 38.487 0.013 0.000 1.091 55 N HN 0.483 8.901 8.380 0.062 0.000 0.250 56 E N 2.427 122.592 120.200 -0.059 0.000 2.073 56 E HA 0.121 4.437 4.350 -0.055 0.000 0.269 56 E C -0.472 176.060 176.600 -0.113 0.000 0.917 56 E CA -0.605 55.747 56.400 -0.080 0.000 0.757 56 E CB 0.490 30.136 29.700 -0.089 0.000 1.111 56 E HN -0.031 8.246 8.360 -0.065 0.044 0.410 57 G N 5.455 114.202 108.800 -0.087 0.000 3.047 57 G HA2 -0.349 3.572 3.960 -0.065 0.000 0.203 57 G HA3 -0.349 3.558 3.960 -0.089 0.000 0.203 57 G C -0.779 174.045 174.900 -0.127 0.000 1.444 57 G CA -0.249 44.797 45.100 -0.091 0.000 1.020 57 G HN 0.347 8.599 8.290 -0.065 0.000 0.563 58 K N 0.781 121.044 120.400 -0.230 0.000 3.393 58 K HA -0.449 3.659 4.320 -0.669 -0.190 0.272 58 K C -2.519 173.863 176.600 -0.364 0.000 1.004 58 K CA 0.531 56.615 56.287 -0.338 0.000 0.764 58 K CB -2.586 29.898 32.500 -0.026 0.000 1.373 58 K HN -0.148 7.910 8.250 -0.227 0.055 0.458 59 E N -6.013 113.832 120.200 -0.591 0.000 2.352 59 E HA 0.717 5.212 4.350 -0.091 -0.200 0.280 59 E C -1.334 175.095 176.600 -0.285 0.000 0.930 59 E CA -2.528 53.709 56.400 -0.272 0.000 0.765 59 E CB 4.301 33.915 29.700 -0.143 0.000 1.219 59 E HN -0.534 7.364 8.360 -0.770 0.000 0.434 60 I N 2.413 122.932 120.570 -0.086 0.000 2.337 60 I HA 0.144 4.471 4.170 -0.075 -0.201 0.291 60 I C 0.619 176.619 176.117 -0.195 0.000 1.046 60 I CA 0.667 61.909 61.300 -0.096 0.000 1.324 60 I CB 0.036 37.953 38.000 -0.137 0.000 1.409 60 I HN 1.045 9.114 8.210 -0.034 0.120 0.494 61 V N 1.365 121.105 119.914 -0.290 0.000 3.645 61 V HA 0.471 4.395 4.120 -0.327 0.000 0.275 61 V C -1.044 174.622 176.094 -0.714 0.000 1.356 61 V CA -1.044 60.974 62.300 -0.470 0.000 1.051 61 V CB 1.034 32.510 31.823 -0.579 0.000 0.828 61 V HN 0.503 8.538 8.190 -0.258 0.000 0.441 62 G N -1.003 107.431 108.800 -0.610 0.000 2.608 62 G HA2 0.543 4.329 3.960 -0.289 0.000 0.291 62 G HA3 0.543 3.709 3.960 -1.323 0.000 0.291 62 G C -3.253 171.642 174.900 -0.008 0.000 1.425 62 G CA 0.132 44.908 45.100 -0.540 0.000 0.787 62 G HN -0.854 7.238 8.290 -0.330 0.000 0.484 63 I N -0.720 119.970 120.570 0.199 0.000 2.377 63 I HA 0.554 5.021 4.170 0.280 -0.129 0.293 63 I C -1.974 174.358 176.117 0.360 0.000 0.987 63 I CA -1.216 60.261 61.300 0.294 0.000 1.185 63 I CB 2.624 40.805 38.000 0.302 0.000 1.341 63 I HN 0.418 8.780 8.210 0.253 0.000 0.455 64 A N 6.288 129.317 122.820 0.348 0.000 2.340 64 A HA 1.016 5.668 4.320 0.261 -0.176 0.331 64 A C -2.112 175.598 177.584 0.210 0.000 1.140 64 A CA -2.669 49.533 52.037 0.275 0.000 0.801 64 A CB 3.712 22.872 19.000 0.265 0.000 1.234 64 A HN 0.901 9.272 8.150 0.368 0.000 0.469 65 E N 1.221 121.507 120.200 0.144 0.000 2.266 65 E HA 0.901 5.487 4.350 0.098 -0.177 0.268 65 E C -1.095 175.544 176.600 0.065 0.000 0.879 65 E CA -2.895 53.564 56.400 0.099 0.000 0.762 65 E CB 4.524 34.276 29.700 0.087 0.000 1.199 65 E HN 0.100 8.542 8.360 0.136 0.000 0.422 66 I N 3.524 124.122 120.570 0.047 0.000 2.416 66 I HA 0.193 4.591 4.170 0.028 -0.211 0.288 66 I C 0.779 176.918 176.117 0.037 0.000 1.051 66 I CA -1.046 60.273 61.300 0.032 0.000 1.375 66 I CB -0.994 37.016 38.000 0.017 0.000 1.407 66 I HN 0.930 9.063 8.210 0.048 0.106 0.516 67 I N -0.053 120.544 120.570 0.046 0.000 4.009 67 I HA 0.356 4.546 4.170 0.033 0.000 0.331 67 I C -1.503 174.641 176.117 0.044 0.000 1.462 67 I CA -1.056 60.269 61.300 0.041 0.000 1.117 67 I CB 0.856 38.882 38.000 0.042 0.000 1.091 67 I HN 0.822 8.948 8.210 0.053 0.115 0.410 68 R N -0.836 119.702 120.500 0.063 0.000 2.604 68 R HA 0.086 4.449 4.340 0.039 0.000 0.270 68 R C -1.231 175.134 176.300 0.109 0.000 1.052 68 R CA -1.297 54.848 56.100 0.075 0.000 0.902 68 R CB 4.140 34.498 30.300 0.097 0.000 1.233 68 R HN -0.681 7.630 8.270 0.068 0.000 0.455 69 E N 2.801 123.058 120.200 0.095 0.000 2.422 69 E HA -0.103 4.288 4.350 0.070 0.000 0.260 69 E C -0.201 176.512 176.600 0.188 0.000 1.108 69 E CA -0.222 56.239 56.400 0.103 0.000 0.943 69 E CB 0.346 30.091 29.700 0.074 0.000 0.961 69 E HN 0.276 8.671 8.360 0.058 0.000 0.443 70 A N 1.130 124.017 122.820 0.112 0.000 2.489 70 A HA -0.089 4.482 4.320 0.057 -0.217 0.289 70 A C -0.599 177.066 177.584 0.134 0.000 1.216 70 A CA 0.224 52.309 52.037 0.080 0.000 0.883 70 A CB -0.278 18.730 19.000 0.013 0.000 1.110 70 A HN 0.422 8.613 8.150 0.067 0.000 0.523 71 Y N 1.470 121.782 120.300 0.020 0.000 2.549 71 Y HA 0.432 4.992 4.550 0.016 0.000 0.339 71 Y C -2.878 173.041 175.900 0.032 0.000 1.053 71 Y CA -3.945 54.167 58.100 0.021 0.000 1.105 71 Y CB -0.098 38.373 38.460 0.018 0.000 1.258 71 Y HN 0.514 8.808 8.280 0.023 0.000 0.478 72 P HA -0.153 4.485 4.420 -0.008 -0.223 0.260 72 P C -1.002 176.238 177.300 -0.099 0.000 1.172 72 P CA 0.236 63.338 63.100 0.004 0.000 0.760 72 P CB 0.011 31.759 31.700 0.080 0.000 0.773 73 D N 4.405 124.748 120.400 -0.095 0.000 2.450 73 D HA -0.087 4.396 4.640 -0.261 0.000 0.247 73 D C 1.174 177.460 176.300 -0.025 0.000 1.162 73 D CA -1.545 52.385 54.000 -0.116 0.000 0.879 73 D CB 1.450 42.222 40.800 -0.048 0.000 1.163 73 D HN 0.089 8.305 8.370 -0.018 0.143 0.472 74 P HA -0.016 4.446 4.420 0.070 0.000 0.228 74 P C 0.120 177.427 177.300 0.012 0.000 1.151 74 P CA 1.442 64.566 63.100 0.040 0.000 0.770 74 P CB 0.251 31.990 31.700 0.064 0.000 0.786 75 T N -0.700 113.841 114.554 -0.021 0.000 3.043 75 T HA -0.132 4.202 4.350 -0.028 0.000 0.263 75 T C -0.915 173.787 174.700 0.002 0.000 1.094 75 T CA 2.881 64.959 62.100 -0.036 0.000 1.127 75 T CB 0.267 69.074 68.868 -0.102 0.000 0.905 75 T HN 0.085 8.658 8.240 -0.044 -0.360 0.490 76 D N 0.955 121.384 120.400 0.049 0.000 2.308 76 D HA 0.157 4.856 4.640 0.098 0.000 0.242 76 D C -0.544 175.803 176.300 0.078 0.000 1.059 76 D CA -1.122 52.944 54.000 0.111 0.000 0.830 76 D CB 1.979 42.941 40.800 0.270 0.000 1.161 76 D HN -0.478 7.754 8.370 0.042 0.164 0.494 77 A N 6.160 129.016 122.820 0.061 0.000 2.307 77 A HA 0.147 4.493 4.320 0.044 0.000 0.218 77 A C -0.293 177.313 177.584 0.037 0.000 1.228 77 A CA 1.142 53.205 52.037 0.043 0.000 0.857 77 A CB -0.540 18.479 19.000 0.032 0.000 0.897 77 A HN 0.611 8.799 8.150 0.063 0.000 0.495 78 S N -2.719 113.004 115.700 0.039 0.000 2.603 78 S HA 0.080 4.559 4.470 0.014 0.000 0.232 78 S C 0.844 175.447 174.600 0.005 0.000 1.016 78 S CA -0.850 57.360 58.200 0.017 0.000 0.976 78 S CB 0.995 64.199 63.200 0.007 0.000 0.921 78 S HN -0.452 8.086 8.310 0.058 -0.193 0.516 79 G N 2.408 111.221 108.800 0.023 0.000 2.198 79 G HA2 -0.346 3.636 3.960 0.035 0.000 0.260 79 G HA3 -0.346 3.620 3.960 0.009 0.000 0.260 79 G C -0.100 174.776 174.900 -0.041 0.000 1.025 79 G CA 0.800 45.908 45.100 0.012 0.000 0.769 79 G HN -0.357 8.020 8.290 0.046 -0.060 0.507 80 K N -1.949 118.400 120.400 -0.085 0.000 2.305 80 K HA -0.051 4.123 4.320 -0.243 0.000 0.199 80 K C -1.010 175.274 176.600 -0.526 0.000 1.047 80 K CA 1.479 57.582 56.287 -0.307 0.000 0.976 80 K CB 0.975 33.242 32.500 -0.387 0.000 0.765 80 K HN 0.210 8.897 8.250 -0.014 -0.445 0.474 81 F N -4.890 115.056 119.950 -0.006 0.000 2.579 81 F HA 0.231 4.762 4.527 0.007 0.000 0.324 81 F C -1.400 174.361 175.800 -0.065 0.000 1.058 81 F CA -1.563 56.421 58.000 -0.026 0.000 0.944 81 F CB 2.885 41.851 39.000 -0.057 0.000 1.245 81 F HN -0.927 7.390 8.300 0.089 0.036 0.477 82 V N -4.391 115.592 119.914 0.114 0.000 3.141 82 V HA 0.833 5.103 4.120 -0.090 -0.204 0.312 82 V C -1.480 174.550 176.094 -0.108 0.000 1.157 82 V CA -2.765 59.513 62.300 -0.037 0.000 1.041 82 V CB 3.653 35.462 31.823 -0.025 0.000 1.071 82 V HN 0.305 8.606 8.190 0.184 0.000 0.441 83 C N -3.304 115.835 119.300 -0.268 0.000 3.170 83 C HA 0.529 4.934 4.460 -0.091 0.000 0.319 83 C C -1.941 172.917 174.990 -0.219 0.000 1.260 83 C CA -2.223 56.647 59.018 -0.247 0.000 1.374 83 C CB 3.302 30.841 27.740 -0.335 0.000 1.739 83 C HN 0.600 8.505 8.230 -0.372 0.102 0.479 84 V N -5.268 114.636 119.914 -0.016 0.000 3.046 84 V HA 0.522 4.732 4.120 0.151 0.000 0.316 84 V C -2.085 174.089 176.094 0.133 0.000 1.104 84 V CA -3.506 58.842 62.300 0.080 0.000 1.006 84 V CB 3.180 35.021 31.823 0.030 0.000 1.058 84 V HN -0.242 7.979 8.190 0.050 0.000 0.440 85 D N 1.681 122.173 120.400 0.153 0.000 2.232 85 D HA 0.700 5.652 4.640 0.141 -0.227 0.242 85 D C -0.067 176.278 176.300 0.074 0.000 1.093 85 D CA 0.228 54.306 54.000 0.130 0.000 0.845 85 D CB 1.462 42.343 40.800 0.135 0.000 1.124 85 D HN -0.371 8.096 8.370 0.161 0.000 0.467 86 I N -1.168 119.438 120.570 0.059 0.000 2.648 86 I HA 1.024 5.400 4.170 0.030 -0.187 0.304 86 I C -1.791 174.373 176.117 0.080 0.000 1.009 86 I CA -2.368 58.952 61.300 0.033 0.000 1.114 86 I CB 3.163 41.126 38.000 -0.062 0.000 1.293 86 I HN 0.832 9.090 8.210 0.079 0.000 0.449 87 K N 0.602 121.053 120.400 0.085 0.000 2.480 87 K HA 0.535 4.912 4.320 0.095 0.000 0.258 87 K C -1.904 174.748 176.600 0.087 0.000 0.990 87 K CA -2.292 54.044 56.287 0.083 0.000 0.857 87 K CB 4.182 36.719 32.500 0.060 0.000 1.384 87 K HN 0.341 8.640 8.250 0.080 0.000 0.446 88 A N -0.074 122.755 122.820 0.014 0.000 2.269 88 A HA 0.321 4.725 4.320 0.139 0.000 0.302 88 A C -1.716 175.894 177.584 0.044 0.000 1.266 88 A CA -0.959 51.069 52.037 -0.016 0.000 0.894 88 A CB 0.877 19.619 19.000 -0.429 0.000 1.147 88 A HN 0.686 8.823 8.150 -0.022 0.000 0.537 89 D N 5.597 126.093 120.400 0.160 0.000 2.178 89 D HA -0.063 4.635 4.640 0.097 0.000 0.217 89 D C -0.081 176.313 176.300 0.158 0.000 0.992 89 D CA 1.717 55.805 54.000 0.146 0.000 0.895 89 D CB 1.537 42.445 40.800 0.180 0.000 1.031 89 D HN 0.561 9.076 8.370 0.242 0.000 0.453 90 K N -4.365 116.178 120.400 0.239 0.000 2.551 90 K HA 0.408 4.869 4.320 0.235 0.000 0.269 90 K C -2.856 173.943 176.600 0.331 0.000 0.949 90 K CA -2.347 54.089 56.287 0.248 0.000 0.849 90 K CB 0.740 33.341 32.500 0.168 0.000 1.411 90 K HN -0.642 7.772 8.250 0.274 0.000 0.432 91 P HA 0.125 4.638 4.420 0.031 -0.075 0.279 91 P C -1.280 176.053 177.300 0.055 0.000 1.276 91 P CA -0.891 62.328 63.100 0.200 0.000 0.801 91 P CB 1.068 32.967 31.700 0.331 0.000 1.127 92 L N -2.034 119.153 121.223 -0.059 0.000 2.379 92 L HA 0.168 4.501 4.340 -0.011 0.000 0.269 92 L C 0.734 177.585 176.870 -0.032 0.000 1.084 92 L CA -0.764 54.047 54.840 -0.048 0.000 0.802 92 L CB 0.732 42.731 42.059 -0.099 0.000 1.175 92 L HN 0.264 8.279 8.230 -0.173 0.111 0.448 93 K N 2.827 123.218 120.400 -0.015 0.000 2.103 93 K HA -0.104 4.222 4.320 0.010 0.000 0.204 93 K C 0.249 176.835 176.600 -0.024 0.000 1.052 93 K CA 1.730 58.014 56.287 -0.005 0.000 0.945 93 K CB 0.832 33.335 32.500 0.006 0.000 0.722 93 K HN 0.618 8.860 8.250 -0.014 0.000 0.443 94 T N 2.682 117.209 114.554 -0.044 0.000 2.815 94 T HA 0.397 4.720 4.350 -0.044 0.000 0.289 94 T C -2.821 171.831 174.700 -0.080 0.000 1.000 94 T CA -2.873 59.195 62.100 -0.053 0.000 0.958 94 T CB 1.228 70.066 68.868 -0.050 0.000 0.944 94 T HN -0.236 7.890 8.240 -0.048 0.085 0.442 95 P HA -0.092 4.406 4.420 -0.143 -0.164 0.263 95 P C -0.600 176.637 177.300 -0.104 0.000 1.195 95 P CA -0.537 62.496 63.100 -0.111 0.000 0.762 95 P CB 0.636 32.279 31.700 -0.094 0.000 0.799 96 V N 6.764 126.601 119.914 -0.128 0.000 2.313 96 V HA 0.085 4.140 4.120 -0.109 0.000 0.252 96 V C -0.215 175.838 176.094 -0.069 0.000 1.112 96 V CA -1.210 61.017 62.300 -0.122 0.000 0.984 96 V CB -1.671 30.032 31.823 -0.199 0.000 1.157 96 V HN 0.683 8.686 8.190 -0.152 0.096 0.493 97 T N 5.184 119.708 114.554 -0.051 0.000 2.860 97 T HA 0.065 4.559 4.350 -0.024 -0.159 0.299 97 T C 1.148 175.863 174.700 0.027 0.000 1.045 97 T CA -0.585 61.505 62.100 -0.017 0.000 1.071 97 T CB 1.147 69.999 68.868 -0.027 0.000 0.985 97 T HN -0.178 8.026 8.240 -0.060 0.000 0.537 98 L N 2.612 123.889 121.223 0.089 0.000 2.191 98 L HA -0.299 4.091 4.340 0.085 0.000 0.212 98 L C 1.036 177.918 176.870 0.020 0.000 1.103 98 L CA 2.608 57.502 54.840 0.090 0.000 0.769 98 L CB -0.442 41.703 42.059 0.144 0.000 0.908 98 L HN 0.658 8.943 8.230 0.091 0.000 0.438 99 A N -3.202 119.623 122.820 0.008 0.000 1.930 99 A HA -0.405 3.910 4.320 -0.008 0.000 0.217 99 A C 1.075 178.645 177.584 -0.023 0.000 1.175 99 A CA 2.704 54.736 52.037 -0.009 0.000 0.627 99 A CB -1.015 17.979 19.000 -0.010 0.000 0.815 99 A HN 0.328 8.463 8.150 0.013 0.023 0.443 100 A N -1.703 121.099 122.820 -0.030 0.000 1.969 100 A HA -0.210 4.085 4.320 -0.042 0.000 0.218 100 A C 2.109 179.660 177.584 -0.056 0.000 1.169 100 A CA 2.623 54.633 52.037 -0.046 0.000 0.635 100 A CB -0.616 18.349 19.000 -0.058 0.000 0.810 100 A HN -0.631 7.396 8.150 -0.024 0.108 0.445 101 V N -2.253 117.627 119.914 -0.057 0.000 2.490 101 V HA -0.410 3.656 4.120 -0.090 0.000 0.250 101 V C 2.158 178.218 176.094 -0.057 0.000 1.061 101 V CA 3.984 66.241 62.300 -0.072 0.000 1.064 101 V CB -0.340 31.436 31.823 -0.079 0.000 0.670 101 V HN -0.388 7.677 8.190 -0.043 0.099 0.461 102 K N -1.902 118.472 120.400 -0.042 0.000 2.288 102 K HA -0.246 4.050 4.320 -0.040 0.000 0.201 102 K C 0.598 177.177 176.600 -0.035 0.000 1.048 102 K CA 2.240 58.505 56.287 -0.037 0.000 0.956 102 K CB -0.147 32.337 32.500 -0.027 0.000 0.746 102 K HN -0.613 7.495 8.250 -0.036 0.120 0.461 103 A N -2.648 120.150 122.820 -0.037 0.000 2.066 103 A HA 0.003 4.305 4.320 -0.030 0.000 0.218 103 A C 0.248 177.810 177.584 -0.037 0.000 1.157 103 A CA 1.257 53.273 52.037 -0.035 0.000 0.670 103 A CB 0.040 19.019 19.000 -0.036 0.000 0.804 103 A HN -0.765 7.189 8.150 -0.040 0.172 0.453 104 E N -0.698 119.476 120.200 -0.044 0.000 2.073 104 E HA 0.348 4.674 4.350 -0.039 0.000 0.269 104 E C -1.713 174.862 176.600 -0.041 0.000 0.917 104 E CA -4.155 52.218 56.400 -0.044 0.000 0.757 104 E CB 0.115 29.783 29.700 -0.053 0.000 1.111 104 E HN -0.703 7.595 8.360 -0.049 0.033 0.410 105 P HA -0.166 4.235 4.420 -0.032 0.000 0.218 105 P C 0.330 177.612 177.300 -0.031 0.000 1.146 105 P CA 1.772 64.854 63.100 -0.031 0.000 0.813 105 P CB 0.488 32.172 31.700 -0.025 0.000 0.778 106 R N -3.560 116.922 120.500 -0.031 0.000 2.075 106 R HA -0.176 4.151 4.340 -0.023 0.000 0.232 106 R C 2.818 179.099 176.300 -0.031 0.000 1.126 106 R CA 2.538 58.622 56.100 -0.027 0.000 0.963 106 R CB -0.089 30.196 30.300 -0.025 0.000 0.858 106 R HN -0.634 7.828 8.270 -0.032 -0.211 0.435 107 L N -2.363 118.835 121.223 -0.042 0.000 2.492 107 L HA 0.034 4.348 4.340 -0.042 0.000 0.223 107 L C 1.625 178.462 176.870 -0.055 0.000 1.132 107 L CA 1.179 55.987 54.840 -0.052 0.000 0.850 107 L CB -0.401 41.613 42.059 -0.075 0.000 0.966 107 L HN -0.351 7.757 8.230 -0.045 0.094 0.454 108 A N -1.726 121.064 122.820 -0.049 0.000 2.168 108 A HA -0.219 4.066 4.320 -0.058 0.000 0.215 108 A C -0.309 177.242 177.584 -0.055 0.000 1.152 108 A CA 1.890 53.896 52.037 -0.052 0.000 0.716 108 A CB -0.423 18.550 19.000 -0.044 0.000 0.794 108 A HN -0.387 7.569 8.150 -0.044 0.167 0.465 109 D N -3.818 116.555 120.400 -0.045 0.000 2.402 109 D HA 0.114 4.719 4.640 -0.058 0.000 0.216 109 D C -0.491 175.788 176.300 -0.035 0.000 1.128 109 D CA -0.884 53.090 54.000 -0.043 0.000 0.833 109 D CB 0.781 41.564 40.800 -0.028 0.000 0.971 109 D HN -0.632 7.654 8.370 -0.039 0.061 0.503 110 M N -0.126 119.453 119.600 -0.036 0.000 2.255 110 M HA 0.076 4.661 4.480 0.011 -0.098 0.336 110 M C 1.227 177.512 176.300 -0.025 0.000 1.135 110 M CA 0.274 55.566 55.300 -0.013 0.000 1.145 110 M CB 1.461 34.051 32.600 -0.015 0.000 1.473 110 M HN -0.691 7.375 8.290 -0.045 0.197 0.462 111 A N 3.972 126.811 122.820 0.032 0.000 2.032 111 A HA -0.291 4.040 4.320 0.019 0.000 0.221 111 A C 1.334 178.923 177.584 0.008 0.000 1.165 111 A CA 3.306 55.382 52.037 0.065 0.000 0.645 111 A CB -0.818 18.301 19.000 0.199 0.000 0.807 111 A HN 0.994 9.185 8.150 0.068 0.000 0.453 112 L N -2.839 118.365 121.223 -0.032 0.000 2.191 112 L HA -0.203 4.167 4.340 -0.114 -0.098 0.212 112 L C 0.789 177.590 176.870 -0.115 0.000 1.103 112 L CA 2.600 57.373 54.840 -0.112 0.000 0.769 112 L CB -0.077 41.868 42.059 -0.189 0.000 0.908 112 L HN -0.127 8.061 8.230 -0.015 0.033 0.438 113 M N -7.485 112.052 119.600 -0.106 0.000 2.441 113 M HA 0.012 4.438 4.480 -0.089 0.000 0.244 113 M C 0.547 176.755 176.300 -0.154 0.000 1.122 113 M CA -0.395 54.842 55.300 -0.106 0.000 1.041 113 M CB -0.032 32.514 32.600 -0.089 0.000 1.438 113 M HN -0.253 7.834 8.290 -0.095 0.146 0.484 114 K N -1.072 119.185 120.400 -0.237 0.000 2.108 114 K HA -0.030 4.050 4.320 -0.399 0.000 0.204 114 K C 0.918 177.182 176.600 -0.559 0.000 1.036 114 K CA 1.611 57.593 56.287 -0.509 0.000 0.965 114 K CB 1.603 33.626 32.500 -0.795 0.000 0.804 114 K HN -0.503 7.438 8.250 -0.186 0.198 0.454 115 Y N -1.304 118.998 120.300 0.003 0.000 2.805 115 Y HA 0.246 4.801 4.550 0.008 0.000 0.339 115 Y C -0.017 175.879 175.900 -0.007 0.000 1.012 115 Y CA -2.214 55.889 58.100 0.006 0.000 1.262 115 Y CB -0.781 37.689 38.460 0.017 0.000 1.100 115 Y HN 0.294 8.479 8.280 -0.157 0.000 0.559 116 S N 3.382 119.137 115.700 0.092 0.000 2.474 116 S HA -0.223 4.256 4.470 0.014 0.000 0.235 116 S C 0.530 175.180 174.600 0.083 0.000 0.997 116 S CA 2.731 60.965 58.200 0.056 0.000 0.949 116 S CB 0.247 63.474 63.200 0.046 0.000 0.766 116 S HN 0.325 8.675 8.310 0.065 0.000 0.517 117 R N -2.410 118.155 120.500 0.108 0.000 2.275 117 R HA -0.060 4.321 4.340 0.070 0.000 0.199 117 R C -0.647 175.692 176.300 0.064 0.000 0.989 117 R CA 0.354 56.503 56.100 0.081 0.000 1.016 117 R CB -0.142 30.204 30.300 0.076 0.000 0.918 117 R HN 0.013 8.311 8.270 0.144 0.058 0.473 118 L N 1.216 122.491 121.223 0.087 0.000 2.283 118 L HA 0.173 4.512 4.340 -0.002 0.000 0.287 118 L C -0.466 176.435 176.870 0.051 0.000 1.073 118 L CA -0.943 53.923 54.840 0.044 0.000 0.822 118 L CB 1.001 43.099 42.059 0.066 0.000 1.186 118 L HN -0.594 7.530 8.230 0.138 0.188 0.436 119 S N 7.900 123.626 115.700 0.043 0.000 2.349 119 S HA -0.234 4.304 4.470 0.114 0.000 0.216 119 S C -0.882 173.782 174.600 0.107 0.000 1.033 119 S CA 3.514 61.770 58.200 0.093 0.000 1.021 119 S CB 0.240 63.506 63.200 0.110 0.000 0.968 119 S HN 0.375 8.695 8.310 0.017 0.000 0.426 120 V N 0.639 120.592 119.914 0.065 0.000 2.364 120 V HA 0.396 4.862 4.120 0.157 -0.252 0.272 120 V C -0.726 175.438 176.094 0.117 0.000 1.036 120 V CA -1.329 61.029 62.300 0.096 0.000 0.880 120 V CB -0.656 31.198 31.823 0.052 0.000 0.991 120 V HN -0.268 7.926 8.190 0.007 0.000 0.460 121 Q N 7.119 127.094 119.800 0.293 0.000 2.348 121 Q HA 0.457 5.033 4.340 0.394 0.000 0.271 121 Q C -2.539 173.818 176.000 0.594 0.000 1.067 121 Q CA -3.167 52.873 55.803 0.395 0.000 0.839 121 Q CB 1.968 30.863 28.738 0.261 0.000 1.354 121 Q HN 0.661 9.000 8.270 0.293 0.107 0.447 122 P HA 0.266 4.832 4.420 0.244 0.000 0.296 122 P C -1.543 175.838 177.300 0.135 0.000 1.306 122 P CA -1.065 62.199 63.100 0.274 0.000 0.818 122 P CB 0.821 32.607 31.700 0.143 0.000 0.969 123 V N 5.280 125.215 119.914 0.035 0.000 2.540 123 V HA 0.229 4.549 4.120 0.155 -0.107 0.302 123 V C -0.625 175.513 176.094 0.074 0.000 1.035 123 V CA -1.407 60.980 62.300 0.144 0.000 0.873 123 V CB 3.054 35.099 31.823 0.369 0.000 0.992 123 V HN 0.857 8.857 8.190 -0.165 0.092 0.428 124 T N 3.224 117.825 114.554 0.079 0.000 2.824 124 T HA 0.169 4.548 4.350 0.048 0.000 0.277 124 T C 1.163 175.878 174.700 0.025 0.000 0.975 124 T CA -1.951 60.181 62.100 0.054 0.000 0.966 124 T CB 1.468 70.353 68.868 0.028 0.000 1.054 124 T HN 0.530 9.229 8.240 0.092 -0.404 0.533 125 A N 0.827 123.637 122.820 -0.016 0.000 1.883 125 A HA -0.306 3.646 4.320 -0.613 0.000 0.217 125 A C 2.153 179.689 177.584 -0.080 0.000 1.186 125 A CA 3.764 55.694 52.037 -0.178 0.000 0.624 125 A CB -1.045 17.928 19.000 -0.045 0.000 0.822 125 A HN 0.631 8.804 8.150 0.039 0.000 0.444 126 E N -1.705 118.488 120.200 -0.012 0.000 2.106 126 E HA -0.260 4.092 4.350 0.004 0.000 0.192 126 E C 2.420 179.040 176.600 0.032 0.000 0.984 126 E CA 2.829 59.234 56.400 0.008 0.000 0.806 126 E CB -0.512 29.192 29.700 0.006 0.000 0.750 126 E HN 0.491 8.849 8.360 -0.004 0.000 0.458 127 E N 0.561 120.795 120.200 0.057 0.000 2.051 127 E HA -0.356 4.019 4.350 0.042 0.000 0.192 127 E C 2.114 178.814 176.600 0.166 0.000 0.991 127 E CA 2.670 59.123 56.400 0.088 0.000 0.799 127 E CB -0.304 29.464 29.700 0.114 0.000 0.748 127 E HN -0.778 7.612 8.360 0.050 0.000 0.449 128 W N 0.597 121.897 121.300 -0.000 0.000 2.333 128 W HA -0.419 4.560 4.660 0.532 0.000 0.316 128 W C 1.774 178.321 176.519 0.046 0.000 1.215 128 W CA 3.578 60.953 57.345 0.050 0.000 1.278 128 W CB 0.213 29.353 29.460 -0.532 0.000 1.154 128 W HN 0.480 8.797 8.180 0.227 0.000 0.486 129 K N -1.797 118.695 120.400 0.152 0.000 2.063 129 K HA -0.412 3.968 4.320 0.100 0.000 0.208 129 K C 2.492 179.088 176.600 -0.006 0.000 1.048 129 K CA 3.343 59.672 56.287 0.070 0.000 0.928 129 K CB -0.426 32.105 32.500 0.051 0.000 0.713 129 K HN 0.041 8.272 8.250 0.147 0.108 0.442 130 L N 0.291 121.508 121.223 -0.009 0.000 2.017 130 L HA -0.294 4.022 4.340 -0.040 0.000 0.208 130 L C 1.747 178.563 176.870 -0.090 0.000 1.073 130 L CA 2.987 57.801 54.840 -0.042 0.000 0.745 130 L CB -0.308 41.730 42.059 -0.034 0.000 0.894 130 L HN 0.080 8.214 8.230 0.018 0.107 0.432 131 V N -0.787 119.049 119.914 -0.131 0.000 2.295 131 V HA -0.604 3.376 4.120 -0.234 0.000 0.246 131 V C 1.987 177.932 176.094 -0.249 0.000 1.049 131 V CA 4.841 66.984 62.300 -0.263 0.000 1.024 131 V CB -0.284 31.209 31.823 -0.550 0.000 0.648 131 V HN 0.006 8.148 8.190 -0.079 0.000 0.447 132 C N -1.679 117.496 119.300 -0.208 0.000 2.413 132 C HA -0.518 3.843 4.460 -0.165 0.000 0.276 132 C C 1.466 176.395 174.990 -0.102 0.000 1.236 132 C CA 5.702 64.622 59.018 -0.162 0.000 1.735 132 C CB -0.636 26.994 27.740 -0.184 0.000 2.031 132 C HN -0.075 8.039 8.230 -0.193 0.000 0.474 133 K N -0.063 120.289 120.400 -0.081 0.000 2.147 133 K HA -0.337 3.955 4.320 -0.047 0.000 0.205 133 K C 2.514 179.070 176.600 -0.073 0.000 1.049 133 K CA 2.886 59.137 56.287 -0.061 0.000 0.936 133 K CB -0.305 32.166 32.500 -0.048 0.000 0.722 133 K HN -0.228 7.974 8.250 -0.081 0.000 0.446 134 M N -3.309 116.235 119.600 -0.093 0.000 2.394 134 M HA -0.148 4.286 4.480 -0.078 0.000 0.264 134 M C 0.693 176.936 176.300 -0.095 0.000 1.073 134 M CA 2.070 57.314 55.300 -0.094 0.000 1.111 134 M CB 0.348 32.882 32.600 -0.111 0.000 1.401 134 M HN -0.131 7.881 8.290 -0.107 0.215 0.448 135 G N -3.151 105.585 108.800 -0.108 0.000 3.440 135 G HA2 0.224 4.169 3.960 -0.096 0.000 0.263 135 G HA3 0.224 4.135 3.960 -0.118 -0.023 0.263 135 G C -0.597 174.262 174.900 -0.068 0.000 1.236 135 G CA -0.760 44.281 45.100 -0.099 0.000 0.927 135 G HN -0.573 7.482 8.290 -0.119 0.164 0.530 136 G N -0.396 108.369 108.800 -0.058 0.000 2.179 136 G HA2 -0.394 3.537 3.960 -0.048 0.000 0.257 136 G HA3 -0.394 3.545 3.960 -0.035 0.000 0.257 136 G C 0.248 175.134 174.900 -0.023 0.000 1.010 136 G CA 0.673 45.748 45.100 -0.041 0.000 0.736 136 G HN -0.410 7.738 8.290 -0.065 0.103 0.513 137 L N 0.144 121.353 121.223 -0.024 0.000 2.939 137 L HA 0.133 4.487 4.340 0.024 0.000 0.239 137 L C -1.162 175.720 176.870 0.020 0.000 1.325 137 L CA -0.798 54.047 54.840 0.007 0.000 1.170 137 L CB -1.014 41.047 42.059 0.003 0.000 1.538 137 L HN -0.424 7.742 8.230 -0.042 0.039 0.452 138 L N 1.469 122.692 121.223 0.001 0.000 2.399 138 L HA 0.038 4.375 4.340 -0.004 0.000 0.257 138 L C -1.054 175.860 176.870 0.073 0.000 1.236 138 L CA -1.190 53.643 54.840 -0.011 0.000 1.144 138 L CB -1.102 40.896 42.059 -0.102 0.000 1.379 138 L HN -0.707 7.405 8.230 -0.012 0.111 0.414 139 E N 4.056 124.337 120.200 0.136 0.000 2.220 139 E HA -0.048 4.471 4.350 0.282 0.000 0.272 139 E C -0.482 176.293 176.600 0.291 0.000 1.099 139 E CA -0.085 56.463 56.400 0.247 0.000 0.907 139 E CB 0.184 30.036 29.700 0.252 0.000 1.022 139 E HN -0.353 8.027 8.360 0.106 0.043 0.428 140 H N 4.407 123.530 119.070 0.089 0.000 2.750 140 H HA 0.337 4.816 4.556 -0.127 0.000 0.252 140 H C -0.258 174.994 175.328 -0.125 0.000 1.176 140 H CA -1.575 54.429 56.048 -0.074 0.000 0.987 140 H CB -0.178 29.486 29.762 -0.163 0.000 1.810 140 H HN 0.414 8.974 8.280 0.467 0.000 0.630 141 H N 1.348 120.331 119.070 -0.145 0.000 2.556 141 H HA -0.051 4.235 4.556 -0.449 0.000 0.268 141 H C -0.769 174.518 175.328 -0.069 0.000 0.996 141 H CA 1.159 57.115 56.048 -0.153 0.000 1.157 141 H CB -0.409 29.390 29.762 0.062 0.000 1.355 141 H HN -0.021 8.877 8.280 0.346 -0.410 0.597 142 H N -1.165 117.570 119.070 -0.558 0.000 2.457 142 H HA -0.185 4.048 4.556 -0.537 0.000 0.297 142 H C -0.222 174.987 175.328 -0.200 0.000 1.092 142 H CA 1.878 57.676 56.048 -0.417 0.000 1.309 142 H CB 0.262 29.904 29.762 -0.199 0.000 1.382 142 H HN -0.080 8.104 8.280 0.030 0.115 0.535 143 H N -3.498 115.530 119.070 -0.070 0.000 3.042 143 H HA 0.280 4.853 4.556 0.028 0.000 0.345 143 H C -1.785 173.450 175.328 -0.156 0.000 1.052 143 H CA -0.771 55.253 56.048 -0.040 0.000 1.311 143 H CB 1.001 30.758 29.762 -0.008 0.000 1.810 143 H HN -0.856 7.020 8.280 -0.620 0.031 0.505 144 H N 1.525 120.682 119.070 0.145 0.000 2.923 144 H HA 0.304 4.923 4.556 0.106 0.000 0.268 144 H C -1.023 174.427 175.328 0.204 0.000 1.148 144 H CA 0.014 56.137 56.048 0.124 0.000 1.146 144 H CB 1.228 31.027 29.762 0.061 0.000 1.607 144 H HN 0.234 8.702 8.280 0.314 0.000 0.566 145 H N 0.000 119.177 119.070 0.178 0.000 2.539 145 H HA 0.000 4.615 4.556 0.099 0.000 0.296 145 H CA 0.000 56.113 56.048 0.109 0.000 1.023 145 H CB 0.000 29.816 29.762 0.089 0.000 1.292 145 H HN 0.000 8.404 8.280 0.319 0.068 0.496