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 2b5t_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 16 I C 0.000 176.149 176.117 0.053 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.899 125.850 119.914 0.063 0.000 2.509 17 V HA 0.432 4.554 4.120 0.003 0.000 0.284 17 V C 0.904 177.035 176.094 0.061 0.000 1.047 17 V CA -0.291 62.043 62.300 0.058 0.000 0.952 17 V CB 1.218 33.076 31.823 0.058 0.000 0.988 17 V HN 0.852 9.042 8.190 -0.000 0.000 0.469 18 E N 1.420 121.650 120.200 0.049 0.000 2.637 18 E HA -0.187 4.165 4.350 0.003 0.000 0.265 18 E C 0.599 177.229 176.600 0.049 0.000 1.073 18 E CA 0.971 57.400 56.400 0.047 0.000 0.778 18 E CB -1.337 28.396 29.700 0.055 0.000 1.362 18 E HN 0.996 9.356 8.360 -0.000 0.000 0.413 19 G N 0.081 108.905 108.800 0.041 0.000 2.782 19 G HA2 0.704 4.666 3.960 0.003 0.000 0.201 19 G HA3 0.704 4.666 3.960 0.003 0.000 0.201 19 G C -0.022 174.891 174.900 0.021 0.000 1.374 19 G CA 0.432 45.552 45.100 0.032 0.000 1.039 19 G HN 0.488 8.778 8.290 -0.000 0.000 0.576 20 S N -1.365 114.341 115.700 0.009 0.000 2.588 20 S HA 0.420 4.892 4.470 0.003 0.000 0.269 20 S C -1.876 172.723 174.600 -0.000 0.000 1.157 20 S CA -0.841 57.365 58.200 0.010 0.000 0.824 20 S CB 1.706 64.916 63.200 0.016 0.000 1.126 20 S HN 0.356 8.666 8.310 -0.000 0.000 0.464 21 D N 1.708 122.116 120.400 0.014 0.000 2.488 21 D HA 0.492 5.134 4.640 0.003 0.000 0.238 21 D C 0.645 176.967 176.300 0.037 0.000 1.138 21 D CA 0.631 54.646 54.000 0.025 0.000 0.873 21 D CB 0.738 41.579 40.800 0.070 0.000 1.183 21 D HN 0.884 9.254 8.370 -0.000 0.000 0.458 22 A N 2.843 125.685 122.820 0.038 0.000 2.332 22 A HA 0.283 4.605 4.320 0.003 0.000 0.258 22 A C 0.477 178.134 177.584 0.121 0.000 1.087 22 A CA -0.452 51.603 52.037 0.031 0.000 0.802 22 A CB 0.422 19.399 19.000 -0.038 0.000 1.042 22 A HN 0.549 8.699 8.150 -0.000 0.000 0.489 23 E N 0.343 120.551 120.200 0.014 0.000 2.280 23 E HA 0.316 4.668 4.350 0.003 0.000 0.264 23 E C -0.446 176.103 176.600 -0.085 0.000 1.064 23 E CA -0.819 55.561 56.400 -0.033 0.000 0.900 23 E CB 0.713 30.381 29.700 -0.053 0.000 1.123 23 E HN 0.452 8.812 8.360 -0.000 0.000 0.418 24 I N 1.775 122.247 120.570 -0.162 0.000 2.683 24 I HA -0.020 4.152 4.170 0.003 0.000 0.286 24 I C 1.508 177.556 176.117 -0.116 0.000 1.175 24 I CA 1.066 62.277 61.300 -0.149 0.000 1.429 24 I CB -0.410 37.521 38.000 -0.115 0.000 1.371 24 I HN 0.942 9.152 8.210 -0.000 0.000 0.569 25 G N 5.529 114.275 108.800 -0.090 0.000 2.168 25 G HA2 -0.366 3.595 3.960 0.003 0.000 0.263 25 G HA3 -0.366 3.595 3.960 0.003 0.000 0.263 25 G C 1.056 175.774 174.900 -0.302 0.000 0.977 25 G CA 0.693 45.670 45.100 -0.204 0.000 0.659 25 G HN 0.620 8.910 8.290 -0.000 0.000 0.533 26 M N 0.042 119.480 119.600 -0.270 0.000 2.229 26 M HA 0.161 4.643 4.480 0.003 0.000 0.264 26 M C 1.439 177.375 176.300 -0.607 0.000 1.063 26 M CA 2.030 57.124 55.300 -0.343 0.000 1.114 26 M CB 0.182 32.648 32.600 -0.223 0.000 1.387 26 M HN 0.354 8.644 8.290 -0.000 0.000 0.420 27 S N 0.249 115.556 115.700 -0.655 0.000 2.235 27 S HA 0.320 4.792 4.470 0.003 0.000 0.152 27 S C -1.926 172.061 174.600 -1.023 0.000 1.649 27 S CA -1.274 56.296 58.200 -1.050 0.000 1.277 27 S CB 0.528 63.376 63.200 -0.587 0.000 1.299 27 S HN 0.225 8.535 8.310 -0.000 0.000 0.388 28 P HA -0.027 4.393 4.420 -0.000 0.000 0.226 28 P C 0.638 177.779 177.300 -0.265 0.000 1.146 28 P CA 0.689 63.491 63.100 -0.496 0.000 0.773 28 P CB -0.297 31.186 31.700 -0.361 0.000 0.772 29 W N -1.167 120.134 121.300 0.002 0.000 3.278 29 W HA 0.459 5.121 4.660 0.003 0.000 0.308 29 W C 0.530 177.084 176.519 0.059 0.000 1.253 29 W CA -0.778 56.583 57.345 0.027 0.000 1.759 29 W CB -1.422 28.039 29.460 0.001 0.000 1.093 29 W HN -0.181 7.999 8.180 -0.000 0.000 0.648 30 Q N 2.133 121.965 119.800 0.053 0.000 2.289 30 Q HA 0.310 4.652 4.340 0.003 0.000 0.273 30 Q C -0.754 175.393 176.000 0.244 0.000 1.029 30 Q CA 0.287 56.164 55.803 0.124 0.000 0.896 30 Q CB 0.891 29.590 28.738 -0.064 0.000 1.182 30 Q HN 0.120 8.390 8.270 -0.000 0.000 0.385 31 V N 5.496 125.590 119.914 0.299 0.000 2.680 31 V HA 0.450 4.572 4.120 0.003 0.000 0.309 31 V C -0.446 175.878 176.094 0.384 0.000 1.052 31 V CA -0.856 61.628 62.300 0.307 0.000 0.908 31 V CB 1.956 33.923 31.823 0.241 0.000 1.001 31 V HN 0.904 9.094 8.190 -0.000 0.000 0.431 32 M N 5.038 124.814 119.600 0.293 0.000 2.149 32 M HA 0.523 5.005 4.480 0.003 0.000 0.342 32 M C -1.404 174.993 176.300 0.163 0.000 1.068 32 M CA -0.518 54.906 55.300 0.206 0.000 0.991 32 M CB 1.089 33.606 32.600 -0.138 0.000 1.596 32 M HN 0.581 8.871 8.290 -0.000 0.000 0.439 33 L N 5.583 126.914 121.223 0.180 0.000 2.276 33 L HA 0.456 4.798 4.340 0.003 0.000 0.286 33 L C -1.694 175.288 176.870 0.186 0.000 1.061 33 L CA -0.207 54.723 54.840 0.150 0.000 0.807 33 L CB 0.789 42.912 42.059 0.106 0.000 1.177 33 L HN 0.733 8.963 8.230 -0.000 0.000 0.429 34 F N 4.987 124.923 119.950 -0.023 0.000 2.520 34 F HA 0.478 5.007 4.527 0.003 0.000 0.322 34 F C 0.308 176.085 175.800 -0.038 0.000 1.103 34 F CA -0.562 57.410 58.000 -0.046 0.000 0.926 34 F CB 1.487 40.445 39.000 -0.071 0.000 1.154 34 F HN 0.450 8.750 8.300 -0.000 0.000 0.453 35 R N 1.358 121.635 120.500 -0.370 0.000 2.523 35 R HA 0.351 4.693 4.340 0.003 0.000 0.229 35 R C -0.361 175.844 176.300 -0.157 0.000 1.265 35 R CA -0.483 55.486 56.100 -0.219 0.000 1.081 35 R CB 1.260 31.412 30.300 -0.247 0.000 1.540 35 R HN 0.617 8.887 8.270 -0.000 0.000 0.560 36 S N 2.096 117.768 115.700 -0.048 0.000 2.509 36 S HA 0.145 4.616 4.470 0.003 0.000 0.287 36 S C -1.834 172.729 174.600 -0.061 0.000 1.248 36 S CA -1.286 56.886 58.200 -0.047 0.000 1.089 36 S CB 0.225 63.407 63.200 -0.030 0.000 0.900 36 S HN 0.311 8.621 8.310 -0.000 0.000 0.496 37 P HA 0.156 4.576 4.420 -0.000 0.000 0.274 37 P C -1.030 176.199 177.300 -0.117 0.000 1.246 37 P CA -0.524 62.533 63.100 -0.071 0.000 0.795 37 P CB 0.450 32.111 31.700 -0.065 0.000 1.006 38 Q N 1.072 120.818 119.800 -0.089 0.000 2.281 38 Q HA 0.194 4.535 4.340 0.003 0.000 0.267 38 Q C 0.254 176.064 176.000 -0.317 0.000 1.053 38 Q CA 0.371 56.096 55.803 -0.129 0.000 0.905 38 Q CB 0.219 29.013 28.738 0.094 0.000 1.195 38 Q HN 0.460 8.730 8.270 -0.000 0.000 0.398 39 E N 1.388 121.103 120.200 -0.808 0.000 2.401 39 E HA 0.362 4.714 4.350 0.003 0.000 0.280 39 E C -1.555 174.370 176.600 -1.124 0.000 1.039 39 E CA -1.106 54.859 56.400 -0.724 0.000 0.814 39 E CB 0.701 30.200 29.700 -0.336 0.000 1.275 39 E HN 0.272 8.632 8.360 -0.000 0.000 0.448 40 L N 2.199 123.115 121.223 -0.511 0.000 2.367 40 L HA 0.292 4.633 4.340 0.003 0.000 0.275 40 L C -0.472 176.313 176.870 -0.142 0.000 1.129 40 L CA 0.132 54.850 54.840 -0.203 0.000 0.839 40 L CB 0.552 42.629 42.059 0.030 0.000 1.133 40 L HN 0.881 9.111 8.230 -0.000 0.000 0.453 41 L N 3.379 124.557 121.223 -0.074 0.000 2.435 41 L HA 0.289 4.631 4.340 0.003 0.000 0.195 41 L C 0.337 177.228 176.870 0.035 0.000 1.072 41 L CA 0.221 55.040 54.840 -0.035 0.000 0.833 41 L CB 0.291 42.321 42.059 -0.049 0.000 1.081 41 L HN 0.630 8.860 8.230 -0.000 0.000 0.485 42 c N -1.940 116.708 118.600 0.080 0.000 3.272 42 c HA 0.629 5.200 4.570 0.003 0.000 0.363 42 c C 0.216 174.422 174.090 0.193 0.000 1.514 42 c CA -0.886 55.510 56.329 0.113 0.000 1.185 42 c CB 1.018 43.557 42.510 0.048 0.000 1.716 42 c HN 0.436 8.666 8.230 -0.000 0.000 0.440 43 G N -0.163 108.759 108.800 0.204 0.000 2.552 43 G HA2 0.900 4.862 3.960 0.003 0.000 0.318 43 G HA3 0.900 4.862 3.960 0.003 0.000 0.318 43 G C -0.710 174.313 174.900 0.205 0.000 1.240 43 G CA 0.400 45.658 45.100 0.264 0.000 1.002 43 G HN 1.669 9.959 8.290 -0.000 0.000 0.493 44 A N -1.034 121.922 122.820 0.227 0.000 2.467 44 A HA 0.847 5.169 4.320 0.003 0.000 0.301 44 A C -0.519 177.204 177.584 0.231 0.000 1.126 44 A CA 0.181 52.342 52.037 0.207 0.000 0.632 44 A CB 0.929 20.047 19.000 0.196 0.000 1.331 44 A HN 2.142 10.292 8.150 -0.000 0.000 0.482 45 S N -0.762 115.077 115.700 0.230 0.000 2.546 45 S HA 0.685 5.157 4.470 0.003 0.000 0.274 45 S C -1.318 173.430 174.600 0.245 0.000 1.121 45 S CA -0.542 57.812 58.200 0.256 0.000 0.887 45 S CB 1.383 64.719 63.200 0.225 0.000 1.094 45 S HN 1.774 10.084 8.310 -0.000 0.000 0.474 46 L N 3.170 124.557 121.223 0.275 0.000 2.276 46 L HA 0.581 4.923 4.340 0.003 0.000 0.286 46 L C 0.578 177.564 176.870 0.193 0.000 1.061 46 L CA -0.418 54.569 54.840 0.246 0.000 0.807 46 L CB 0.752 42.963 42.059 0.253 0.000 1.177 46 L HN 0.880 9.110 8.230 -0.000 0.000 0.429 47 I N 0.837 121.519 120.570 0.186 0.000 4.139 47 I HA 0.406 4.578 4.170 0.003 0.000 0.335 47 I C 0.305 176.504 176.117 0.136 0.000 1.327 47 I CA 0.265 61.639 61.300 0.122 0.000 1.112 47 I CB 0.100 38.165 38.000 0.109 0.000 1.058 47 I HN 0.603 8.813 8.210 -0.000 0.000 0.396 48 S N 0.516 116.350 115.700 0.222 0.000 2.694 48 S HA 0.211 4.683 4.470 0.003 0.000 0.273 48 S C -0.316 174.517 174.600 0.387 0.000 1.180 48 S CA 0.044 58.414 58.200 0.284 0.000 0.864 48 S CB 0.899 64.283 63.200 0.306 0.000 1.198 48 S HN 0.241 8.551 8.310 -0.000 0.000 0.499 49 D N -0.079 120.548 120.400 0.379 0.000 2.347 49 D HA 0.063 4.705 4.640 0.003 0.000 0.213 49 D C 1.305 177.656 176.300 0.085 0.000 0.985 49 D CA 0.633 54.759 54.000 0.209 0.000 0.879 49 D CB -0.231 40.493 40.800 -0.127 0.000 0.919 49 D HN 0.687 9.057 8.370 -0.000 0.000 0.526 50 R N -1.950 118.594 120.500 0.074 0.000 2.521 50 R HA 0.271 4.613 4.340 0.003 0.000 0.289 50 R C -0.689 175.483 176.300 -0.213 0.000 0.936 50 R CA -0.653 55.379 56.100 -0.114 0.000 1.089 50 R CB -0.188 29.965 30.300 -0.245 0.000 1.348 50 R HN 0.048 8.318 8.270 -0.000 0.000 0.536 51 W N 1.056 122.414 121.300 0.098 0.000 2.702 51 W HA 0.602 5.264 4.660 0.002 0.000 0.331 51 W C -0.886 175.701 176.519 0.113 0.000 1.049 51 W CA -0.876 56.526 57.345 0.094 0.000 1.230 51 W CB 2.322 31.821 29.460 0.064 0.000 1.408 51 W HN -0.315 7.865 8.180 -0.000 0.000 0.492 52 V N 4.611 124.781 119.914 0.427 0.000 2.588 52 V HA 0.414 4.536 4.120 0.003 0.000 0.304 52 V C -0.847 175.429 176.094 0.303 0.000 1.042 52 V CA -0.986 61.498 62.300 0.307 0.000 0.877 52 V CB 1.660 33.623 31.823 0.235 0.000 0.996 52 V HN 0.319 8.509 8.190 -0.000 0.000 0.425 53 L N 3.879 125.252 121.223 0.250 0.000 2.334 53 L HA 0.911 5.253 4.340 0.003 0.000 0.275 53 L C 0.108 177.103 176.870 0.208 0.000 1.036 53 L CA 0.903 55.884 54.840 0.234 0.000 0.807 53 L CB 1.931 44.114 42.059 0.206 0.000 1.231 53 L HN 0.898 9.128 8.230 -0.000 0.000 0.438 54 T N 1.826 116.494 114.554 0.191 0.000 2.661 54 T HA 0.742 5.093 4.350 0.003 0.000 0.305 54 T C -1.627 173.127 174.700 0.090 0.000 1.441 54 T CA -0.019 62.162 62.100 0.136 0.000 0.999 54 T CB 0.830 69.764 68.868 0.110 0.000 1.650 54 T HN 0.841 9.081 8.240 -0.000 0.000 0.489 55 A N 0.727 123.554 122.820 0.012 0.000 2.327 55 A HA 0.744 5.066 4.320 0.003 0.000 0.283 55 A C 1.510 178.995 177.584 -0.166 0.000 1.127 55 A CA 0.325 52.326 52.037 -0.060 0.000 0.810 55 A CB 0.359 19.282 19.000 -0.127 0.000 1.066 55 A HN 1.270 9.420 8.150 -0.000 0.000 0.492 56 A N 1.379 124.050 122.820 -0.249 0.000 1.908 56 A HA -0.189 4.133 4.320 0.003 0.000 0.218 56 A C 1.822 179.167 177.584 -0.397 0.000 1.181 56 A CA 1.864 53.604 52.037 -0.495 0.000 0.627 56 A CB -1.095 17.186 19.000 -1.198 0.000 0.818 56 A HN 1.128 9.278 8.150 -0.000 0.000 0.445 57 H N -1.746 117.192 119.070 -0.219 0.000 2.561 57 H HA -0.057 4.501 4.556 0.003 0.000 0.278 57 H C 1.617 176.959 175.328 0.022 0.000 1.014 57 H CA 1.278 57.354 56.048 0.047 0.000 1.211 57 H CB -0.660 29.230 29.762 0.213 0.000 1.365 57 H HN 0.417 8.697 8.280 -0.000 0.000 0.594 58 c N 1.141 119.535 118.600 -0.344 0.000 2.481 58 c HA 0.244 4.816 4.570 0.003 0.000 0.275 58 c C 1.380 175.418 174.090 -0.087 0.000 1.419 58 c CA -0.166 56.033 56.329 -0.217 0.000 1.773 58 c CB -0.743 41.650 42.510 -0.195 0.000 1.862 58 c HN 0.363 8.593 8.230 -0.000 0.000 0.530 59 L N -0.035 121.137 121.223 -0.085 0.000 2.304 59 L HA 0.466 4.808 4.340 0.003 0.000 0.268 59 L C 0.577 177.415 176.870 -0.054 0.000 1.010 59 L CA -0.232 54.572 54.840 -0.060 0.000 0.813 59 L CB 1.382 43.407 42.059 -0.057 0.000 1.315 59 L HN 0.068 8.298 8.230 -0.000 0.000 0.445 60 T N -3.621 110.901 114.554 -0.053 0.000 2.923 60 T HA 0.265 4.617 4.350 0.003 0.000 0.281 60 T C 0.712 175.378 174.700 -0.057 0.000 0.995 60 T CA -0.691 61.372 62.100 -0.061 0.000 0.985 60 T CB 1.521 70.355 68.868 -0.056 0.000 1.114 60 T HN 0.497 8.737 8.240 -0.000 0.000 0.548 61 E N 1.017 121.174 120.200 -0.070 0.000 2.086 61 E HA -0.183 4.169 4.350 0.003 0.000 0.200 61 E C 1.863 178.438 176.600 -0.042 0.000 1.012 61 E CA 2.031 58.394 56.400 -0.062 0.000 0.812 61 E CB -0.807 28.847 29.700 -0.077 0.000 0.743 61 E HN 0.784 9.144 8.360 -0.000 0.000 0.453 62 N N 0.732 119.408 118.700 -0.041 0.000 2.381 62 N HA -0.102 4.640 4.740 0.003 0.000 0.182 62 N C 0.779 176.274 175.510 -0.026 0.000 1.025 62 N CA 1.218 54.249 53.050 -0.031 0.000 0.888 62 N CB 0.026 38.494 38.487 -0.031 0.000 0.965 62 N HN 0.165 8.545 8.380 -0.000 0.000 0.438 63 D N 0.104 120.486 120.400 -0.029 0.000 2.289 63 D HA 0.055 4.697 4.640 0.003 0.000 0.207 63 D C 0.529 176.816 176.300 -0.020 0.000 0.966 63 D CA 0.518 54.500 54.000 -0.029 0.000 0.868 63 D CB 0.365 41.142 40.800 -0.038 0.000 0.943 63 D HN 0.272 8.642 8.370 -0.000 0.000 0.514 64 L N 0.059 121.275 121.223 -0.011 0.000 2.331 64 L HA 0.606 4.948 4.340 0.003 0.000 0.268 64 L C -0.563 176.325 176.870 0.031 0.000 1.015 64 L CA -1.054 53.792 54.840 0.010 0.000 0.807 64 L CB 1.679 43.743 42.059 0.009 0.000 1.293 64 L HN -0.177 8.053 8.230 -0.000 0.000 0.451 65 L N 0.776 122.039 121.223 0.067 0.000 2.506 65 L HA 0.663 5.005 4.340 0.003 0.000 0.257 65 L C -1.196 175.729 176.870 0.091 0.000 0.964 65 L CA -0.483 54.399 54.840 0.070 0.000 0.836 65 L CB 2.404 44.515 42.059 0.086 0.000 1.384 65 L HN 0.342 8.572 8.230 -0.000 0.000 0.410 66 V N 1.092 121.043 119.914 0.061 0.000 2.555 66 V HA 0.748 4.869 4.120 0.003 0.000 0.302 66 V C -0.605 175.509 176.094 0.033 0.000 1.038 66 V CA -0.667 61.677 62.300 0.073 0.000 0.887 66 V CB 1.780 33.658 31.823 0.091 0.000 0.991 66 V HN 0.803 8.993 8.190 -0.000 0.000 0.434 67 R N 4.393 124.904 120.500 0.019 0.000 2.393 67 R HA 0.764 5.106 4.340 0.003 0.000 0.315 67 R C -1.063 175.266 176.300 0.049 0.000 0.952 67 R CA -0.480 55.604 56.100 -0.028 0.000 0.842 67 R CB 2.011 32.214 30.300 -0.161 0.000 1.163 67 R HN 0.768 9.038 8.270 -0.000 0.000 0.450 68 I N 0.656 121.271 120.570 0.075 0.000 2.562 68 I HA 0.422 4.594 4.170 0.003 0.000 0.301 68 I C 0.985 177.178 176.117 0.127 0.000 1.003 68 I CA -0.568 60.811 61.300 0.131 0.000 1.127 68 I CB 2.088 40.177 38.000 0.147 0.000 1.304 68 I HN 0.882 9.092 8.210 -0.000 0.000 0.446 69 G N 3.160 112.057 108.800 0.162 0.000 2.160 69 G HA2 -0.222 3.740 3.960 0.003 0.000 0.244 69 G HA3 -0.222 3.740 3.960 0.003 0.000 0.244 69 G C -0.004 174.978 174.900 0.137 0.000 1.022 69 G CA -0.242 44.957 45.100 0.164 0.000 0.741 69 G HN 0.600 8.890 8.290 -0.000 0.000 0.508 70 K N -1.472 119.049 120.400 0.202 0.000 2.087 70 K HA 0.629 4.951 4.320 0.003 0.000 0.255 70 K C 0.725 177.572 176.600 0.411 0.000 0.988 70 K CA -0.404 56.015 56.287 0.220 0.000 0.915 70 K CB 1.297 33.855 32.500 0.097 0.000 1.043 70 K HN 0.321 8.571 8.250 -0.000 0.000 0.457 71 H N -0.480 118.735 119.070 0.243 0.000 1.955 71 H HA 0.120 4.678 4.556 0.003 0.000 0.196 71 H C 0.157 175.696 175.328 0.352 0.000 0.891 71 H CA 0.233 56.442 56.048 0.268 0.000 1.001 71 H CB 0.279 30.112 29.762 0.118 0.000 1.195 71 H HN 0.468 8.748 8.280 -0.000 0.000 0.384 72 S N 0.662 116.461 115.700 0.165 0.000 2.562 72 S HA 0.051 4.522 4.470 0.003 0.000 0.281 72 S C 1.435 176.005 174.600 -0.050 0.000 1.333 72 S CA -0.109 58.122 58.200 0.052 0.000 1.052 72 S CB 0.802 64.028 63.200 0.043 0.000 0.884 72 S HN 0.565 8.875 8.310 -0.000 0.000 0.506 73 R N 1.740 122.193 120.500 -0.078 0.000 2.080 73 R HA -0.023 4.318 4.340 0.003 0.000 0.222 73 R C 1.890 178.047 176.300 -0.238 0.000 1.107 73 R CA 1.775 57.680 56.100 -0.326 0.000 0.980 73 R CB -0.591 29.671 30.300 -0.063 0.000 0.879 73 R HN 0.838 9.108 8.270 -0.000 0.000 0.439 74 T N -2.169 112.325 114.554 -0.099 0.000 3.022 74 T HA 0.264 4.616 4.350 0.003 0.000 0.250 74 T C 0.606 175.278 174.700 -0.047 0.000 1.060 74 T CA -0.420 61.646 62.100 -0.056 0.000 1.013 74 T CB 0.175 69.037 68.868 -0.011 0.000 0.982 74 T HN 0.081 8.322 8.240 -0.000 0.000 0.508 75 R N 0.086 120.558 120.500 -0.047 0.000 2.643 75 R HA 0.571 4.913 4.340 0.003 0.000 0.272 75 R C -0.634 175.670 176.300 0.007 0.000 0.995 75 R CA -0.945 55.147 56.100 -0.013 0.000 1.032 75 R CB 0.893 31.188 30.300 -0.008 0.000 1.126 75 R HN 0.186 8.456 8.270 -0.000 0.000 0.505 76 Y N 1.284 121.513 120.300 -0.117 0.000 2.488 76 Y HA 0.440 4.992 4.550 0.003 0.000 0.385 76 Y C -0.474 175.362 175.900 -0.106 0.000 1.371 76 Y CA -1.204 56.815 58.100 -0.134 0.000 1.712 76 Y CB 0.888 39.276 38.460 -0.119 0.000 1.715 76 Y HN 0.421 8.701 8.280 -0.000 0.000 0.607 77 R N 0.985 121.034 120.500 -0.751 0.000 2.561 77 R HA 0.211 4.552 4.340 0.003 0.000 0.266 77 R C -0.551 175.553 176.300 -0.327 0.000 1.091 77 R CA -0.376 55.311 56.100 -0.688 0.000 0.927 77 R CB 1.324 31.272 30.300 -0.586 0.000 1.240 77 R HN 0.847 9.117 8.270 -0.000 0.000 0.449 78 N N 0.474 119.050 118.700 -0.206 0.000 2.900 78 N HA -0.233 4.509 4.740 0.003 0.000 0.240 78 N C 0.526 175.956 175.510 -0.134 0.000 0.953 78 N CA 2.005 54.984 53.050 -0.119 0.000 0.950 78 N CB -0.862 37.562 38.487 -0.105 0.000 1.102 78 N HN 0.574 8.954 8.380 -0.000 0.000 0.593 79 I N 0.692 121.134 120.570 -0.213 0.000 3.345 79 I HA -0.007 4.164 4.170 0.003 0.000 0.258 79 I C 1.171 177.176 176.117 -0.187 0.000 1.134 79 I CA -0.003 61.095 61.300 -0.337 0.000 1.457 79 I CB 0.036 37.704 38.000 -0.554 0.000 1.425 79 I HN 0.117 8.327 8.210 -0.000 0.000 0.461 80 E N 3.070 123.200 120.200 -0.116 0.000 2.349 80 E HA 0.250 4.602 4.350 0.003 0.000 0.265 80 E C -0.858 175.766 176.600 0.040 0.000 1.064 80 E CA -0.488 55.904 56.400 -0.013 0.000 0.886 80 E CB 0.972 30.677 29.700 0.008 0.000 1.036 80 E HN -0.053 8.307 8.360 -0.000 0.000 0.413 81 K N 2.812 123.243 120.400 0.050 0.000 2.316 81 K HA 0.491 4.813 4.320 0.003 0.000 0.251 81 K C -0.537 176.080 176.600 0.027 0.000 0.934 81 K CA -0.719 55.597 56.287 0.049 0.000 0.802 81 K CB 1.839 34.374 32.500 0.060 0.000 1.171 81 K HN 0.586 8.836 8.250 -0.000 0.000 0.426 82 I N 1.145 121.717 120.570 0.004 0.000 2.493 82 I HA 0.333 4.505 4.170 0.003 0.000 0.298 82 I C -0.238 175.873 176.117 -0.010 0.000 0.998 82 I CA -0.516 60.770 61.300 -0.023 0.000 1.137 82 I CB 2.010 39.966 38.000 -0.074 0.000 1.310 82 I HN 0.409 8.619 8.210 -0.000 0.000 0.445 83 S N 5.765 121.463 115.700 -0.003 0.000 2.549 83 S HA 0.599 5.071 4.470 0.003 0.000 0.280 83 S C -0.522 174.076 174.600 -0.003 0.000 1.109 83 S CA -0.811 57.387 58.200 -0.002 0.000 0.905 83 S CB 2.164 65.370 63.200 0.010 0.000 1.081 83 S HN 0.357 8.667 8.310 -0.000 0.000 0.477 84 M N 2.016 121.608 119.600 -0.013 0.000 2.371 84 M HA 0.516 4.998 4.480 0.003 0.000 0.301 84 M C -0.624 175.665 176.300 -0.018 0.000 1.173 84 M CA -0.457 54.834 55.300 -0.014 0.000 1.020 84 M CB 0.078 32.665 32.600 -0.022 0.000 1.490 84 M HN 0.530 8.820 8.290 -0.000 0.000 0.485 85 L N 0.624 121.835 121.223 -0.020 0.000 2.295 85 L HA 0.319 4.661 4.340 0.003 0.000 0.285 85 L C 1.293 178.132 176.870 -0.050 0.000 1.035 85 L CA -0.249 54.573 54.840 -0.030 0.000 0.806 85 L CB 1.309 43.358 42.059 -0.017 0.000 1.214 85 L HN 0.787 9.017 8.230 -0.000 0.000 0.426 86 E N 1.893 122.052 120.200 -0.068 0.000 2.102 86 E HA 0.050 4.402 4.350 0.003 0.000 0.190 86 E C 0.110 176.657 176.600 -0.088 0.000 0.971 86 E CA 0.781 57.138 56.400 -0.071 0.000 0.821 86 E CB 0.698 30.349 29.700 -0.081 0.000 0.777 86 E HN 0.339 8.699 8.360 -0.000 0.000 0.460 87 K N 0.222 120.557 120.400 -0.107 0.000 2.568 87 K HA 0.400 4.722 4.320 0.003 0.000 0.273 87 K C -1.481 174.940 176.600 -0.298 0.000 0.951 87 K CA -0.595 55.545 56.287 -0.245 0.000 0.854 87 K CB 1.731 34.051 32.500 -0.301 0.000 1.424 87 K HN 0.025 8.275 8.250 -0.000 0.000 0.427 88 I N 2.332 122.623 120.570 -0.464 0.000 2.493 88 I HA 0.410 4.582 4.170 0.003 0.000 0.298 88 I C -1.081 174.695 176.117 -0.568 0.000 0.998 88 I CA -0.929 60.198 61.300 -0.290 0.000 1.137 88 I CB 1.318 39.238 38.000 -0.135 0.000 1.310 88 I HN 0.429 8.639 8.210 -0.000 0.000 0.445 89 Y N 5.799 126.188 120.300 0.147 0.000 2.322 89 Y HA 0.524 5.076 4.550 0.003 0.000 0.324 89 Y C -0.274 175.836 175.900 0.350 0.000 1.027 89 Y CA -0.543 57.681 58.100 0.207 0.000 1.179 89 Y CB 1.332 39.916 38.460 0.207 0.000 1.136 89 Y HN 0.278 8.558 8.280 -0.000 0.000 0.449 90 I N 3.128 123.898 120.570 0.333 0.000 2.437 90 I HA 0.183 4.354 4.170 0.003 0.000 0.298 90 I C 0.293 176.475 176.117 0.109 0.000 0.984 90 I CA -0.993 60.407 61.300 0.167 0.000 1.214 90 I CB 0.942 38.975 38.000 0.055 0.000 1.365 90 I HN 0.612 8.822 8.210 -0.000 0.000 0.469 91 H N 8.341 127.148 119.070 -0.439 0.000 3.107 91 H HA 0.033 4.591 4.556 0.003 0.000 0.301 91 H C -1.651 173.537 175.328 -0.232 0.000 0.981 91 H CA -1.358 54.175 56.048 -0.859 0.000 1.443 91 H CB 1.174 30.336 29.762 -1.000 0.000 1.479 91 H HN 0.340 8.620 8.280 -0.000 0.000 0.564 92 P HA -0.142 4.278 4.420 -0.000 0.000 0.221 92 P C 0.679 178.120 177.300 0.235 0.000 1.145 92 P CA 1.202 64.403 63.100 0.169 0.000 0.795 92 P CB 0.276 32.062 31.700 0.143 0.000 0.775 93 R N -1.489 119.245 120.500 0.390 0.000 2.466 93 R HA 0.097 4.439 4.340 0.003 0.000 0.279 93 R C 0.366 176.690 176.300 0.039 0.000 0.976 93 R CA -0.655 55.533 56.100 0.148 0.000 1.081 93 R CB -0.488 29.859 30.300 0.079 0.000 1.215 93 R HN 0.210 8.480 8.270 -0.000 0.000 0.546 94 Y N 2.206 122.490 120.300 -0.027 0.000 2.632 94 Y HA -0.010 4.541 4.550 0.003 0.000 0.329 94 Y C -0.152 175.771 175.900 0.039 0.000 1.174 94 Y CA -0.644 57.436 58.100 -0.033 0.000 1.469 94 Y CB 0.172 38.651 38.460 0.032 0.000 1.242 94 Y HN -0.125 8.155 8.280 -0.000 0.000 0.540 95 N N 8.411 126.924 118.700 -0.311 0.000 2.609 95 N HA 0.083 4.825 4.740 0.003 0.000 0.234 95 N C -0.678 174.470 175.510 -0.603 0.000 1.001 95 N CA -0.758 52.028 53.050 -0.441 0.000 0.926 95 N CB 0.012 38.335 38.487 -0.274 0.000 1.130 95 N HN 0.795 9.175 8.380 -0.000 0.000 0.510 96 W N 4.375 125.170 121.300 -0.841 0.000 2.708 96 W HA 0.291 4.952 4.660 0.002 0.000 0.440 96 W C 0.800 177.127 176.519 -0.321 0.000 0.688 96 W CA -0.638 56.351 57.345 -0.593 0.000 2.213 96 W CB -0.844 28.308 29.460 -0.513 0.000 1.209 96 W HN 0.589 8.769 8.180 -0.000 0.000 0.783 97 E N 3.147 123.093 120.200 -0.424 0.000 2.517 97 E HA -0.383 3.969 4.350 0.003 0.000 0.251 97 E C 0.983 177.370 176.600 -0.354 0.000 0.990 97 E CA 3.307 59.506 56.400 -0.335 0.000 1.133 97 E CB -0.414 29.113 29.700 -0.288 0.000 1.088 97 E HN 0.424 8.784 8.360 -0.000 0.000 0.516 98 N N -0.370 118.113 118.700 -0.361 0.000 2.299 98 N HA 0.105 4.846 4.740 0.003 0.000 0.246 98 N C 0.074 175.305 175.510 -0.464 0.000 1.254 98 N CA 0.180 52.938 53.050 -0.487 0.000 0.879 98 N CB 0.101 38.343 38.487 -0.407 0.000 1.214 98 N HN 0.446 8.826 8.380 -0.000 0.000 0.510 99 L N -0.538 120.511 121.223 -0.291 0.000 3.843 99 L HA -0.242 4.100 4.340 0.003 0.000 0.411 99 L C -0.477 176.442 176.870 0.081 0.000 1.205 99 L CA 0.580 55.389 54.840 -0.053 0.000 0.945 99 L CB -1.569 40.437 42.059 -0.088 0.000 1.929 99 L HN 0.258 8.488 8.230 -0.000 0.000 0.934 100 D N 1.264 121.659 120.400 -0.008 0.000 2.414 100 D HA 0.183 4.824 4.640 0.003 0.000 0.242 100 D C 0.901 177.240 176.300 0.064 0.000 1.129 100 D CA 0.293 54.309 54.000 0.026 0.000 0.885 100 D CB 0.461 41.230 40.800 -0.051 0.000 1.198 100 D HN 0.191 8.561 8.370 -0.000 0.000 0.437 101 R N 1.637 122.146 120.500 0.016 0.000 3.333 101 R HA -0.214 4.128 4.340 0.003 0.000 0.256 101 R C -0.710 175.598 176.300 0.013 0.000 1.010 101 R CA 0.466 56.497 56.100 -0.114 0.000 0.680 101 R CB -1.517 28.506 30.300 -0.460 0.000 1.102 101 R HN 0.426 8.696 8.270 -0.000 0.000 0.440 102 D N 1.375 121.855 120.400 0.134 0.000 2.545 102 D HA 0.288 4.929 4.640 0.003 0.000 0.227 102 D C -0.124 176.188 176.300 0.019 0.000 1.150 102 D CA 0.204 54.281 54.000 0.129 0.000 1.046 102 D CB 0.076 41.054 40.800 0.296 0.000 1.098 102 D HN 0.390 8.760 8.370 -0.000 0.000 0.502 103 I N 0.809 121.321 120.570 -0.097 0.000 2.802 103 I HA 0.693 4.865 4.170 0.003 0.000 0.298 103 I C -1.763 174.313 176.117 -0.068 0.000 1.176 103 I CA -0.694 60.594 61.300 -0.020 0.000 1.025 103 I CB 1.843 39.883 38.000 0.066 0.000 1.243 103 I HN 0.250 8.460 8.210 -0.000 0.000 0.424 104 A N 6.768 129.674 122.820 0.143 0.000 2.594 104 A HA 0.768 5.090 4.320 0.003 0.000 0.295 104 A C -2.142 175.703 177.584 0.436 0.000 1.071 104 A CA -0.505 51.706 52.037 0.291 0.000 0.685 104 A CB 1.688 20.752 19.000 0.106 0.000 1.285 104 A HN 0.618 8.768 8.150 -0.000 0.000 0.405 105 L N 1.436 122.992 121.223 0.555 0.000 2.346 105 L HA 0.705 5.047 4.340 0.003 0.000 0.274 105 L C -0.463 176.729 176.870 0.537 0.000 1.007 105 L CA -0.324 54.794 54.840 0.464 0.000 0.818 105 L CB 1.944 44.151 42.059 0.247 0.000 1.284 105 L HN 0.757 8.987 8.230 -0.000 0.000 0.424 106 M N 3.559 123.461 119.600 0.504 0.000 2.259 106 M HA 0.390 4.872 4.480 0.003 0.000 0.304 106 M C -0.816 175.659 176.300 0.292 0.000 1.019 106 M CA -0.529 54.983 55.300 0.354 0.000 0.922 106 M CB 2.365 35.087 32.600 0.203 0.000 1.600 106 M HN 0.364 8.654 8.290 -0.000 0.000 0.433 107 K N 3.962 124.402 120.400 0.066 0.000 2.227 107 K HA 0.563 4.884 4.320 0.003 0.000 0.280 107 K C -1.119 175.354 176.600 -0.212 0.000 1.041 107 K CA -0.475 55.569 56.287 -0.404 0.000 0.905 107 K CB 0.957 33.078 32.500 -0.632 0.000 1.068 107 K HN 0.732 8.982 8.250 -0.000 0.000 0.470 108 L N 5.025 126.118 121.223 -0.216 0.000 2.380 108 L HA 0.110 4.451 4.340 0.003 0.000 0.273 108 L C 1.607 178.402 176.870 -0.124 0.000 1.138 108 L CA -0.084 54.689 54.840 -0.112 0.000 0.832 108 L CB 0.882 42.900 42.059 -0.068 0.000 1.124 108 L HN 0.809 9.039 8.230 -0.000 0.000 0.454 109 K N 1.489 121.841 120.400 -0.080 0.000 2.152 109 K HA -0.094 4.228 4.320 0.003 0.000 0.206 109 K C -0.143 176.415 176.600 -0.069 0.000 1.048 109 K CA 1.129 57.374 56.287 -0.071 0.000 0.933 109 K CB 0.283 32.754 32.500 -0.048 0.000 0.721 109 K HN 0.361 8.611 8.250 -0.000 0.000 0.447 110 K N 0.852 121.214 120.400 -0.063 0.000 2.535 110 K HA 0.318 4.640 4.320 0.003 0.000 0.250 110 K C -2.805 173.758 176.600 -0.061 0.000 0.948 110 K CA -1.665 54.587 56.287 -0.060 0.000 0.796 110 K CB 1.695 34.168 32.500 -0.044 0.000 1.216 110 K HN -0.014 8.236 8.250 -0.000 0.000 0.432 111 P HA -0.040 4.380 4.420 -0.000 0.000 0.261 111 P C -0.212 177.041 177.300 -0.079 0.000 1.173 111 P CA -0.141 62.910 63.100 -0.082 0.000 0.760 111 P CB 0.439 32.077 31.700 -0.104 0.000 0.783 112 V N 3.239 123.121 119.914 -0.054 0.000 2.785 112 V HA 0.586 4.708 4.120 0.003 0.000 0.300 112 V C -0.034 175.977 176.094 -0.139 0.000 1.062 112 V CA -0.532 61.751 62.300 -0.028 0.000 1.029 112 V CB 1.096 32.963 31.823 0.073 0.000 1.024 112 V HN 0.666 8.855 8.190 -0.000 0.000 0.477 113 A N 5.633 128.399 122.820 -0.091 0.000 2.309 113 A HA 0.720 5.042 4.320 0.003 0.000 0.298 113 A C -0.605 176.994 177.584 0.025 0.000 1.165 113 A CA -0.459 51.482 52.037 -0.160 0.000 0.821 113 A CB 0.163 19.122 19.000 -0.067 0.000 1.102 113 A HN 0.664 8.814 8.150 -0.000 0.000 0.500 114 F N 1.667 121.650 119.950 0.055 0.000 2.410 114 F HA 0.513 5.042 4.527 0.003 0.000 0.334 114 F C 1.298 177.156 175.800 0.097 0.000 1.134 114 F CA -0.039 58.009 58.000 0.079 0.000 1.227 114 F CB 0.866 39.907 39.000 0.068 0.000 1.194 114 F HN 0.742 9.042 8.300 -0.000 0.000 0.571 115 S N -0.377 115.515 115.700 0.321 0.000 2.929 115 S HA 0.351 4.823 4.470 0.003 0.000 0.311 115 S C 0.139 174.779 174.600 0.068 0.000 1.213 115 S CA -0.716 57.601 58.200 0.195 0.000 0.908 115 S CB 1.145 64.491 63.200 0.245 0.000 1.287 115 S HN 0.339 8.649 8.310 -0.000 0.000 0.594 116 D N 0.045 120.367 120.400 -0.130 0.000 2.264 116 D HA 0.072 4.714 4.640 0.003 0.000 0.208 116 D C 0.810 176.799 176.300 -0.518 0.000 0.966 116 D CA 1.406 55.153 54.000 -0.420 0.000 0.864 116 D CB -0.279 40.082 40.800 -0.731 0.000 0.933 116 D HN 0.606 8.976 8.370 -0.000 0.000 0.499 117 Y N -0.755 119.548 120.300 0.004 0.000 2.444 117 Y HA 0.369 4.921 4.550 0.003 0.000 0.249 117 Y C 0.654 176.559 175.900 0.009 0.000 1.134 117 Y CA -0.196 57.894 58.100 -0.017 0.000 1.261 117 Y CB 0.798 39.260 38.460 0.003 0.000 1.143 117 Y HN -0.209 8.071 8.280 -0.000 0.000 0.523 118 I N 0.431 121.118 120.570 0.195 0.000 2.468 118 I HA 0.345 4.517 4.170 0.003 0.000 0.284 118 I C -1.281 174.945 176.117 0.182 0.000 1.038 118 I CA -0.513 60.912 61.300 0.209 0.000 1.083 118 I CB 1.567 39.741 38.000 0.290 0.000 1.223 118 I HN 0.059 8.269 8.210 -0.000 0.000 0.443 119 H N 7.125 126.160 119.070 -0.057 0.000 3.086 119 H HA 0.411 4.969 4.556 0.003 0.000 0.353 119 H C -2.926 172.370 175.328 -0.054 0.000 1.134 119 H CA -1.005 54.886 56.048 -0.261 0.000 1.248 119 H CB 3.109 32.787 29.762 -0.140 0.000 1.878 119 H HN 0.207 8.487 8.280 -0.000 0.000 0.527 120 P HA 0.124 4.544 4.420 -0.000 0.000 0.277 120 P C -0.678 176.682 177.300 0.101 0.000 1.240 120 P CA -0.333 62.727 63.100 -0.066 0.000 0.798 120 P CB 1.927 33.490 31.700 -0.229 0.000 0.979 121 V N 2.126 121.996 119.914 -0.074 0.000 2.973 121 V HA 0.319 4.441 4.120 0.003 0.000 0.314 121 V C -0.195 175.710 176.094 -0.315 0.000 1.066 121 V CA -0.480 61.503 62.300 -0.530 0.000 1.021 121 V CB 1.432 32.608 31.823 -1.079 0.000 1.076 121 V HN 0.694 8.884 8.190 -0.000 0.000 0.462 122 C N 4.617 123.677 119.300 -0.401 0.000 2.398 122 C HA 0.553 5.015 4.460 0.003 0.000 0.364 122 C C 0.054 174.979 174.990 -0.108 0.000 1.219 122 C CA -0.880 57.948 59.018 -0.315 0.000 2.312 122 C CB 0.273 27.585 27.740 -0.712 0.000 2.428 122 C HN 0.719 8.949 8.230 -0.000 0.000 0.564 123 L N 4.403 125.658 121.223 0.054 0.000 2.309 123 L HA 0.443 4.784 4.340 0.003 0.000 0.282 123 L C -1.818 175.259 176.870 0.345 0.000 1.036 123 L CA -1.295 53.655 54.840 0.184 0.000 0.806 123 L CB 1.398 43.535 42.059 0.130 0.000 1.220 123 L HN 0.481 8.711 8.230 -0.000 0.000 0.429 124 P HA 0.148 4.568 4.420 -0.000 0.000 0.274 124 P C -1.527 175.888 177.300 0.193 0.000 1.237 124 P CA -0.428 62.791 63.100 0.198 0.000 0.793 124 P CB 1.111 32.831 31.700 0.034 0.000 0.977 125 D N -0.427 119.969 120.400 -0.007 0.000 2.487 125 D HA 0.248 4.890 4.640 0.003 0.000 0.262 125 D C 1.372 177.410 176.300 -0.436 0.000 1.130 125 D CA -0.866 53.135 54.000 0.002 0.000 1.038 125 D CB 0.705 41.502 40.800 -0.004 0.000 1.142 125 D HN 0.237 8.607 8.370 -0.000 0.000 0.575 126 R N -0.669 119.585 120.500 -0.411 0.000 2.091 126 R HA -0.161 4.181 4.340 0.003 0.000 0.238 126 R C 1.813 177.824 176.300 -0.481 0.000 1.136 126 R CA 1.701 57.374 56.100 -0.712 0.000 0.959 126 R CB -0.102 30.099 30.300 -0.165 0.000 0.856 126 R HN 0.497 8.767 8.270 -0.000 0.000 0.437 127 E N -0.317 119.712 120.200 -0.285 0.000 2.047 127 E HA -0.058 4.294 4.350 0.003 0.000 0.191 127 E C 0.629 177.070 176.600 -0.265 0.000 0.987 127 E CA 1.251 57.519 56.400 -0.221 0.000 0.799 127 E CB -0.565 29.045 29.700 -0.150 0.000 0.752 127 E HN 0.463 8.823 8.360 -0.000 0.000 0.449 128 T N 1.637 115.996 114.554 -0.325 0.000 2.792 128 T HA 0.160 4.512 4.350 0.003 0.000 0.286 128 T C 1.088 175.574 174.700 -0.356 0.000 0.970 128 T CA 0.902 62.764 62.100 -0.396 0.000 1.187 128 T CB -0.126 68.368 68.868 -0.624 0.000 0.915 128 T HN 0.338 8.578 8.240 -0.000 0.000 0.529 129 L N 0.838 122.026 121.223 -0.060 0.000 2.143 129 L HA -0.128 4.214 4.340 0.003 0.000 0.481 129 L C 0.590 177.488 176.870 0.046 0.000 0.721 129 L CA 0.201 55.047 54.840 0.010 0.000 3.051 129 L CB -1.113 40.877 42.059 -0.114 0.000 0.790 129 L HN 0.426 8.656 8.230 -0.000 0.000 0.723 130 L N 3.021 124.167 121.223 -0.128 0.000 2.391 130 L HA 0.294 4.636 4.340 0.003 0.000 0.249 130 L C 0.314 177.035 176.870 -0.247 0.000 1.308 130 L CA 1.368 56.044 54.840 -0.273 0.000 1.209 130 L CB -0.323 41.497 42.059 -0.397 0.000 1.401 130 L HN 0.143 8.373 8.230 -0.000 0.000 0.416 131 Q N 1.435 121.075 119.800 -0.267 0.000 2.389 131 Q HA 0.675 5.017 4.340 0.003 0.000 0.277 131 Q C -0.271 175.428 176.000 -0.501 0.000 1.082 131 Q CA -1.017 54.531 55.803 -0.426 0.000 0.810 131 Q CB 1.897 30.269 28.738 -0.611 0.000 1.374 131 Q HN 0.479 8.749 8.270 -0.000 0.000 0.422 132 A N 0.628 123.218 122.820 -0.383 0.000 2.584 132 A HA 0.360 4.682 4.320 0.003 0.000 0.239 132 A C 1.239 178.624 177.584 -0.331 0.000 1.043 132 A CA 1.410 53.268 52.037 -0.298 0.000 0.756 132 A CB -0.731 18.135 19.000 -0.223 0.000 0.963 132 A HN 1.104 9.254 8.150 -0.000 0.000 0.511 133 G N 0.768 109.457 108.800 -0.184 0.000 2.284 133 G HA2 -0.226 3.735 3.960 0.003 0.000 0.230 133 G HA3 -0.226 3.735 3.960 0.003 0.000 0.230 133 G C 0.126 175.082 174.900 0.093 0.000 1.021 133 G CA 0.379 45.437 45.100 -0.069 0.000 0.619 133 G HN 0.834 9.124 8.290 -0.000 0.000 0.510 134 Y N 1.887 122.148 120.300 -0.066 0.000 2.346 134 Y HA 0.604 5.155 4.550 0.003 0.000 0.330 134 Y C 1.095 176.971 175.900 -0.041 0.000 1.178 134 Y CA -0.921 57.144 58.100 -0.059 0.000 1.331 134 Y CB 0.635 39.046 38.460 -0.081 0.000 1.253 134 Y HN 0.153 8.433 8.280 -0.000 0.000 0.529 135 K N 1.280 121.758 120.400 0.129 0.000 2.123 135 K HA 0.720 5.042 4.320 0.003 0.000 0.259 135 K C 0.225 176.842 176.600 0.029 0.000 0.960 135 K CA -0.707 55.619 56.287 0.066 0.000 0.872 135 K CB 1.805 34.323 32.500 0.030 0.000 1.079 135 K HN 0.852 9.102 8.250 -0.000 0.000 0.440 136 G N 0.779 109.543 108.800 -0.060 0.000 2.788 136 G HA2 0.559 4.521 3.960 0.003 0.000 0.293 136 G HA3 0.559 4.521 3.960 0.003 0.000 0.293 136 G C -1.415 173.135 174.900 -0.583 0.000 1.305 136 G CA -0.641 44.190 45.100 -0.448 0.000 1.005 136 G HN 0.512 8.802 8.290 -0.000 0.000 0.496 137 R N -0.640 119.463 120.500 -0.661 0.000 2.621 137 R HA 0.638 4.980 4.340 0.003 0.000 0.292 137 R C -1.706 174.357 176.300 -0.394 0.000 0.969 137 R CA -0.443 55.444 56.100 -0.356 0.000 0.887 137 R CB 2.204 32.458 30.300 -0.076 0.000 1.180 137 R HN 0.345 8.615 8.270 -0.000 0.000 0.450 138 V N 2.938 122.730 119.914 -0.203 0.000 2.680 138 V HA 0.556 4.678 4.120 0.003 0.000 0.309 138 V C -0.212 175.867 176.094 -0.026 0.000 1.052 138 V CA -0.605 61.671 62.300 -0.041 0.000 0.908 138 V CB 2.010 33.915 31.823 0.136 0.000 1.001 138 V HN 1.019 9.209 8.190 -0.000 0.000 0.431 139 T N 0.167 114.707 114.554 -0.022 0.000 2.906 139 T HA 0.977 5.328 4.350 0.003 0.000 0.295 139 T C -0.203 174.411 174.700 -0.144 0.000 1.075 139 T CA -0.375 61.654 62.100 -0.119 0.000 1.005 139 T CB 2.173 70.930 68.868 -0.184 0.000 1.136 139 T HN 1.571 9.811 8.240 -0.000 0.000 0.498 140 G N -0.572 108.047 108.800 -0.301 0.000 2.328 140 G HA2 0.353 4.315 3.960 0.003 0.000 0.299 140 G HA3 0.353 4.315 3.960 0.003 0.000 0.299 140 G C -1.138 173.584 174.900 -0.297 0.000 1.435 140 G CA -0.863 44.068 45.100 -0.282 0.000 0.865 140 G HN 0.685 8.975 8.290 -0.000 0.000 0.601 141 W N 1.180 122.505 121.300 0.041 0.000 3.223 141 W HA 0.368 5.029 4.660 0.003 0.000 0.389 141 W C 1.195 177.737 176.519 0.038 0.000 1.118 141 W CA -0.069 57.292 57.345 0.027 0.000 1.902 141 W CB 0.684 30.162 29.460 0.030 0.000 1.094 141 W HN 0.839 9.019 8.180 -0.000 0.000 0.666 142 G N 1.484 110.409 108.800 0.208 0.000 2.631 142 G HA2 -0.040 3.922 3.960 0.003 0.000 0.271 142 G HA3 -0.040 3.922 3.960 0.003 0.000 0.271 142 G C 0.300 175.271 174.900 0.118 0.000 1.302 142 G CA -0.445 44.748 45.100 0.155 0.000 1.002 142 G HN -0.087 8.203 8.290 -0.000 0.000 0.519 143 N N -0.606 118.152 118.700 0.097 0.000 2.395 143 N HA 0.015 4.756 4.740 0.003 0.000 0.246 143 N C 1.446 176.996 175.510 0.067 0.000 1.246 143 N CA -0.133 52.963 53.050 0.078 0.000 0.879 143 N CB 1.142 39.669 38.487 0.068 0.000 1.098 143 N HN 0.328 8.708 8.380 -0.000 0.000 0.444 144 L N 0.495 121.753 121.223 0.059 0.000 2.418 144 L HA 0.078 4.420 4.340 0.003 0.000 0.218 144 L C 0.554 177.451 176.870 0.046 0.000 1.125 144 L CA 1.006 55.876 54.840 0.050 0.000 0.835 144 L CB -0.062 42.024 42.059 0.045 0.000 0.953 144 L HN 0.383 8.613 8.230 -0.000 0.000 0.454 145 K N -1.203 119.224 120.400 0.045 0.000 2.555 145 K HA 0.123 4.445 4.320 0.003 0.000 0.279 145 K C 0.179 176.804 176.600 0.042 0.000 0.986 145 K CA -0.542 55.770 56.287 0.041 0.000 0.880 145 K CB 2.348 34.869 32.500 0.034 0.000 1.474 145 K HN -0.252 7.998 8.250 -0.000 0.000 0.433 146 E N 0.623 120.846 120.200 0.039 0.000 2.047 146 E HA -0.108 4.244 4.350 0.003 0.000 0.191 146 E C 0.366 176.987 176.600 0.034 0.000 0.987 146 E CA 1.657 58.080 56.400 0.039 0.000 0.799 146 E CB 0.340 30.061 29.700 0.035 0.000 0.752 146 E HN 0.643 9.003 8.360 -0.000 0.000 0.449 151 Q N 1.696 121.529 119.800 0.055 0.000 2.309 151 Q HA 0.595 4.937 4.340 0.003 0.000 0.264 151 Q C -2.386 173.659 176.000 0.075 0.000 1.008 151 Q CA -1.839 54.009 55.803 0.074 0.000 0.853 151 Q CB 2.612 31.396 28.738 0.077 0.000 1.314 151 Q HN 0.274 8.544 8.270 -0.000 0.000 0.448 152 P HA 0.089 4.509 4.420 -0.000 0.000 0.276 152 P C -0.293 177.064 177.300 0.095 0.000 1.252 152 P CA -0.298 62.851 63.100 0.083 0.000 0.802 152 P CB 1.304 33.051 31.700 0.078 0.000 1.035 153 S N -0.062 115.678 115.700 0.067 0.000 2.425 153 S HA 0.099 4.571 4.470 0.003 0.000 0.225 153 S C 1.106 175.740 174.600 0.057 0.000 1.024 153 S CA 0.484 58.718 58.200 0.057 0.000 0.951 153 S CB -0.794 62.431 63.200 0.043 0.000 0.796 153 S HN 0.527 8.837 8.310 -0.000 0.000 0.498 154 V N -1.365 118.563 119.914 0.024 0.000 3.074 154 V HA 0.720 4.842 4.120 0.003 0.000 0.314 154 V C -0.261 175.782 176.094 -0.086 0.000 1.117 154 V CA -1.658 60.569 62.300 -0.121 0.000 1.014 154 V CB 1.203 32.756 31.823 -0.451 0.000 1.057 154 V HN 0.244 8.434 8.190 -0.000 0.000 0.438 155 L N 2.803 123.889 121.223 -0.229 0.000 2.615 155 L HA 0.219 4.560 4.340 0.003 0.000 0.284 155 L C 0.265 176.937 176.870 -0.330 0.000 1.237 155 L CA 1.257 55.757 54.840 -0.568 0.000 0.905 155 L CB -0.139 41.547 42.059 -0.622 0.000 1.149 155 L HN 0.857 9.087 8.230 -0.000 0.000 0.499 156 Q N 3.658 123.273 119.800 -0.309 0.000 2.215 156 Q HA 0.629 4.971 4.340 0.003 0.000 0.256 156 Q C -1.059 174.852 176.000 -0.150 0.000 0.972 156 Q CA -0.529 55.182 55.803 -0.154 0.000 0.889 156 Q CB 2.273 30.964 28.738 -0.079 0.000 1.281 156 Q HN 0.580 8.850 8.270 -0.000 0.000 0.456 157 V N 0.945 120.810 119.914 -0.082 0.000 2.971 157 V HA 0.778 4.900 4.120 0.003 0.000 0.309 157 V C -1.606 174.476 176.094 -0.019 0.000 1.130 157 V CA -0.645 61.614 62.300 -0.067 0.000 0.964 157 V CB 2.418 34.195 31.823 -0.078 0.000 1.029 157 V HN 0.523 8.713 8.190 -0.000 0.000 0.427 158 V N 5.822 125.730 119.914 -0.009 0.000 3.000 158 V HA 0.621 4.742 4.120 0.003 0.000 0.300 158 V C -1.433 174.670 176.094 0.014 0.000 1.251 158 V CA -0.690 61.628 62.300 0.030 0.000 0.972 158 V CB 2.693 34.555 31.823 0.065 0.000 1.065 158 V HN 0.989 9.179 8.190 -0.000 0.000 0.431 159 N N 5.752 124.478 118.700 0.044 0.000 2.430 159 N HA 0.756 5.498 4.740 0.003 0.000 0.292 159 N C -1.152 174.381 175.510 0.038 0.000 1.051 159 N CA -0.200 52.859 53.050 0.015 0.000 0.917 159 N CB 1.928 40.445 38.487 0.051 0.000 1.164 159 N HN 0.607 8.987 8.380 -0.000 0.000 0.484 160 L N 2.048 123.247 121.223 -0.039 0.000 2.409 160 L HA 0.556 4.898 4.340 0.003 0.000 0.262 160 L C -2.465 174.350 176.870 -0.092 0.000 0.992 160 L CA -1.920 52.857 54.840 -0.105 0.000 0.817 160 L CB 3.128 45.204 42.059 0.028 0.000 1.350 160 L HN 0.261 8.491 8.230 -0.000 0.000 0.411 161 P HA 0.264 4.684 4.420 -0.000 0.000 0.284 161 P C -0.501 176.756 177.300 -0.071 0.000 1.253 161 P CA -0.260 62.755 63.100 -0.141 0.000 0.800 161 P CB 1.326 32.885 31.700 -0.235 0.000 0.961 162 I N 2.290 122.836 120.570 -0.040 0.000 2.692 162 I HA 0.066 4.238 4.170 0.003 0.000 0.284 162 I C 0.675 176.691 176.117 -0.169 0.000 1.159 162 I CA -0.104 61.129 61.300 -0.111 0.000 1.423 162 I CB 0.688 38.574 38.000 -0.189 0.000 1.380 162 I HN 0.069 8.279 8.210 -0.000 0.000 0.580 163 V N 5.492 125.277 119.914 -0.216 0.000 2.630 163 V HA 0.188 4.310 4.120 0.003 0.000 0.305 163 V C -0.251 175.690 176.094 -0.254 0.000 1.046 163 V CA -0.855 61.264 62.300 -0.300 0.000 0.934 163 V CB 1.864 33.342 31.823 -0.575 0.000 1.003 163 V HN 0.653 8.843 8.190 -0.000 0.000 0.451 164 E N 2.123 122.187 120.200 -0.226 0.000 2.384 164 E HA 0.139 4.491 4.350 0.003 0.000 0.266 164 E C 0.957 177.476 176.600 -0.136 0.000 1.012 164 E CA -0.012 56.292 56.400 -0.161 0.000 0.901 164 E CB 0.379 30.003 29.700 -0.127 0.000 0.967 164 E HN 0.501 8.861 8.360 -0.000 0.000 0.435 165 R N 4.159 124.611 120.500 -0.079 0.000 2.113 165 R HA -0.166 4.175 4.340 0.003 0.000 0.244 165 R C -0.814 175.484 176.300 -0.005 0.000 1.142 165 R CA 1.830 57.916 56.100 -0.023 0.000 0.953 165 R CB -0.943 29.363 30.300 0.012 0.000 0.860 165 R HN 0.477 8.747 8.270 -0.000 0.000 0.438 166 P HA -0.114 4.306 4.420 -0.000 0.000 0.218 166 P C 1.020 178.323 177.300 0.006 0.000 1.148 166 P CA 1.034 64.138 63.100 0.006 0.000 0.822 166 P CB 0.115 31.813 31.700 -0.004 0.000 0.784 167 V N -1.164 118.726 119.914 -0.041 0.000 2.488 167 V HA -0.206 3.916 4.120 0.003 0.000 0.246 167 V C 2.437 178.501 176.094 -0.050 0.000 1.046 167 V CA 1.637 63.903 62.300 -0.057 0.000 1.053 167 V CB -1.341 30.390 31.823 -0.152 0.000 0.679 167 V HN 0.203 8.393 8.190 -0.000 0.000 0.458 168 c N -0.113 118.435 118.600 -0.085 0.000 2.453 168 c HA -0.142 4.429 4.570 0.003 0.000 0.277 168 c C 2.779 177.017 174.090 0.247 0.000 1.262 168 c CA 1.345 57.689 56.329 0.024 0.000 1.718 168 c CB -0.807 41.686 42.510 -0.028 0.000 2.031 168 c HN 0.595 8.825 8.230 -0.000 0.000 0.480 169 K N 0.826 121.328 120.400 0.171 0.000 2.057 169 K HA -0.167 4.154 4.320 0.003 0.000 0.207 169 K C 1.265 177.952 176.600 0.145 0.000 1.049 169 K CA 1.776 58.164 56.287 0.169 0.000 0.931 169 K CB -0.236 32.330 32.500 0.111 0.000 0.714 169 K HN 0.388 8.638 8.250 -0.000 0.000 0.440 170 D N 0.113 120.584 120.400 0.118 0.000 2.348 170 D HA -0.076 4.566 4.640 0.003 0.000 0.216 170 D C 1.686 178.072 176.300 0.142 0.000 0.970 170 D CA 0.936 55.001 54.000 0.107 0.000 0.889 170 D CB 0.229 41.077 40.800 0.081 0.000 0.912 170 D HN 0.330 8.700 8.370 -0.000 0.000 0.524 171 S N -1.356 114.468 115.700 0.208 0.000 2.527 171 S HA 0.015 4.487 4.470 0.003 0.000 0.222 171 S C 0.984 175.718 174.600 0.222 0.000 0.985 171 S CA 0.116 58.471 58.200 0.259 0.000 0.921 171 S CB 0.432 63.899 63.200 0.444 0.000 0.772 171 S HN 0.081 8.391 8.310 -0.000 0.000 0.529 172 T N -0.206 114.470 114.554 0.203 0.000 2.868 172 T HA 0.519 4.870 4.350 0.003 0.000 0.306 172 T C -0.238 174.518 174.700 0.094 0.000 1.224 172 T CA -0.798 61.395 62.100 0.156 0.000 1.012 172 T CB 1.423 70.412 68.868 0.201 0.000 1.221 172 T HN -0.049 8.191 8.240 -0.000 0.000 0.499 173 R N 1.608 122.138 120.500 0.050 0.000 2.280 173 R HA 0.353 4.695 4.340 0.003 0.000 0.195 173 R C 0.600 176.886 176.300 -0.024 0.000 0.935 173 R CA -0.012 56.096 56.100 0.013 0.000 1.033 173 R CB -0.596 29.703 30.300 -0.002 0.000 0.964 173 R HN 0.610 8.880 8.270 -0.000 0.000 0.489 174 I N 2.258 122.803 120.570 -0.041 0.000 2.692 174 I HA -0.008 4.164 4.170 0.003 0.000 0.284 174 I C 1.098 177.160 176.117 -0.092 0.000 1.159 174 I CA -0.110 61.107 61.300 -0.139 0.000 1.423 174 I CB 0.414 38.244 38.000 -0.284 0.000 1.380 174 I HN -0.145 8.065 8.210 -0.000 0.000 0.580 175 R N 7.731 128.157 120.500 -0.123 0.000 2.296 175 R HA 0.345 4.687 4.340 0.003 0.000 0.323 175 R C -0.460 175.814 176.300 -0.042 0.000 1.067 175 R CA -0.348 55.712 56.100 -0.067 0.000 0.946 175 R CB 0.287 30.538 30.300 -0.082 0.000 0.991 175 R HN 0.663 8.933 8.270 -0.000 0.000 0.448 176 I N 1.139 121.737 120.570 0.047 0.000 2.664 176 I HA 0.587 4.759 4.170 0.003 0.000 0.308 176 I C -0.245 175.942 176.117 0.117 0.000 0.984 176 I CA -0.737 60.643 61.300 0.132 0.000 1.213 176 I CB 2.135 40.292 38.000 0.262 0.000 1.379 176 I HN 0.699 8.909 8.210 -0.000 0.000 0.501 177 T N -0.799 113.845 114.554 0.149 0.000 2.888 177 T HA 0.348 4.700 4.350 0.003 0.000 0.288 177 T C 0.306 175.087 174.700 0.135 0.000 1.063 177 T CA -0.579 61.585 62.100 0.106 0.000 1.010 177 T CB 1.597 70.503 68.868 0.063 0.000 1.214 177 T HN 0.612 8.852 8.240 -0.000 0.000 0.533 178 D N 0.535 120.987 120.400 0.088 0.000 2.351 178 D HA -0.028 4.613 4.640 0.003 0.000 0.216 178 D C 1.094 177.442 176.300 0.081 0.000 0.968 178 D CA 0.655 54.702 54.000 0.078 0.000 0.899 178 D CB -0.130 40.682 40.800 0.020 0.000 0.907 178 D HN 0.463 8.833 8.370 -0.000 0.000 0.514 179 N N -0.117 118.643 118.700 0.100 0.000 2.383 179 N HA 0.070 4.812 4.740 0.003 0.000 0.192 179 N C 0.235 175.896 175.510 0.251 0.000 1.141 179 N CA 0.268 53.394 53.050 0.126 0.000 0.851 179 N CB 0.467 38.987 38.487 0.056 0.000 0.976 179 N HN 0.305 8.685 8.380 -0.000 0.000 0.465 180 M N -0.110 119.668 119.600 0.297 0.000 2.631 180 M HA 0.508 4.990 4.480 0.003 0.000 0.288 180 M C -1.169 175.340 176.300 0.348 0.000 1.260 180 M CA -1.096 54.379 55.300 0.293 0.000 0.842 180 M CB 2.491 35.313 32.600 0.369 0.000 1.743 180 M HN -0.080 8.210 8.290 -0.000 0.000 0.461 181 F N -0.273 119.736 119.950 0.099 0.000 2.645 181 F HA 0.887 5.416 4.527 0.003 0.000 0.310 181 F C -1.081 174.547 175.800 -0.287 0.000 1.102 181 F CA -1.525 56.424 58.000 -0.086 0.000 0.952 181 F CB 0.853 39.739 39.000 -0.190 0.000 1.326 181 F HN 0.888 9.188 8.300 -0.000 0.000 0.456 182 c N 1.744 120.205 118.600 -0.233 0.000 2.667 182 c HA 1.031 5.603 4.570 0.003 0.000 0.323 182 c C -0.535 173.441 174.090 -0.189 0.000 1.214 182 c CA -0.059 55.924 56.329 -0.577 0.000 1.721 182 c CB 0.743 42.501 42.510 -1.254 0.000 2.275 182 c HN 1.582 9.812 8.230 -0.000 0.000 0.491 183 A N 1.548 124.337 122.820 -0.052 0.000 2.486 183 A HA 0.737 5.059 4.320 0.003 0.000 0.300 183 A C -1.484 176.209 177.584 0.182 0.000 1.048 183 A CA -0.457 51.615 52.037 0.058 0.000 0.696 183 A CB 0.653 19.731 19.000 0.131 0.000 1.278 183 A HN 0.898 9.048 8.150 -0.000 0.000 0.405 184 Y N 1.346 121.768 120.300 0.204 0.000 2.326 184 Y HA 0.214 4.766 4.550 0.003 0.000 0.333 184 Y C 1.635 177.671 175.900 0.226 0.000 1.240 184 Y CA 0.230 58.435 58.100 0.176 0.000 1.365 184 Y CB 1.022 39.541 38.460 0.099 0.000 1.289 184 Y HN 0.693 8.973 8.280 -0.000 0.000 0.548 185 K N 1.573 122.205 120.400 0.387 0.000 2.418 185 K HA 0.007 4.329 4.320 0.003 0.000 0.195 185 K C 0.131 176.844 176.600 0.189 0.000 1.035 185 K CA 0.190 56.666 56.287 0.315 0.000 1.003 185 K CB -0.031 32.619 32.500 0.249 0.000 0.793 185 K HN 0.681 8.931 8.250 -0.000 0.000 0.494 186 K N 1.296 121.512 120.400 -0.307 0.000 2.355 186 K HA -0.275 4.047 4.320 0.003 0.000 0.431 186 K C 0.234 176.633 176.600 -0.335 0.000 1.858 186 K CA 1.344 57.341 56.287 -0.484 0.000 1.425 186 K CB -0.151 31.739 32.500 -1.017 0.000 1.203 186 K HN 0.385 8.635 8.250 -0.000 0.000 0.676 187 R N -0.825 119.587 120.500 -0.148 0.000 2.870 187 R HA 0.812 5.153 4.340 0.003 0.000 0.262 187 R C -0.485 175.942 176.300 0.211 0.000 1.112 187 R CA -0.792 55.376 56.100 0.114 0.000 0.976 187 R CB 1.830 32.164 30.300 0.057 0.000 1.261 187 R HN 0.925 9.195 8.270 -0.000 0.000 0.453 188 G N 0.186 109.103 108.800 0.195 0.000 2.312 188 G HA2 0.328 4.290 3.960 0.003 0.000 0.347 188 G HA3 0.328 4.290 3.960 0.003 0.000 0.347 188 G C -2.135 172.861 174.900 0.160 0.000 1.564 188 G CA -0.191 45.013 45.100 0.172 0.000 0.981 188 G HN 0.750 9.040 8.290 -0.000 0.000 0.678 189 D N -0.878 119.601 120.400 0.132 0.000 2.755 189 D HA 0.715 5.357 4.640 0.003 0.000 0.277 189 D C 0.133 176.508 176.300 0.125 0.000 1.261 189 D CA 0.602 54.682 54.000 0.133 0.000 0.759 189 D CB 1.487 42.343 40.800 0.093 0.000 1.279 189 D HN 1.226 9.596 8.370 -0.000 0.000 0.420 190 A N 0.010 122.911 122.820 0.134 0.000 2.252 190 A HA 0.787 5.109 4.320 0.003 0.000 0.305 190 A C -0.099 177.531 177.584 0.077 0.000 1.097 190 A CA -0.198 51.907 52.037 0.115 0.000 0.849 190 A CB 0.925 20.003 19.000 0.129 0.000 1.142 190 A HN 0.671 8.821 8.150 -0.000 0.000 0.499 191 c N -1.111 117.536 118.600 0.079 0.000 3.316 191 c HA 0.556 5.127 4.570 0.003 0.000 0.360 191 c C -0.139 174.005 174.090 0.091 0.000 1.560 191 c CA -0.510 55.865 56.329 0.076 0.000 1.229 191 c CB 0.950 43.503 42.510 0.072 0.000 1.823 191 c HN 1.035 9.265 8.230 -0.000 0.000 0.440 192 E N 0.185 120.440 120.200 0.091 0.000 2.558 192 E HA 0.355 4.707 4.350 0.003 0.000 0.255 192 E C 1.009 177.673 176.600 0.107 0.000 0.968 192 E CA 1.585 58.047 56.400 0.103 0.000 0.939 192 E CB 0.012 29.764 29.700 0.086 0.000 0.921 192 E HN 1.344 9.704 8.360 -0.000 0.000 0.477 193 G N 4.456 113.330 108.800 0.123 0.000 2.238 193 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 193 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 193 G C 0.617 175.610 174.900 0.154 0.000 0.996 193 G CA 0.219 45.397 45.100 0.131 0.000 0.632 193 G HN 0.660 8.950 8.290 -0.000 0.000 0.503 194 D N 1.218 121.701 120.400 0.139 0.000 2.354 194 D HA 0.395 5.037 4.640 0.003 0.000 0.209 194 D C 1.780 178.161 176.300 0.136 0.000 1.015 194 D CA 0.820 54.903 54.000 0.137 0.000 0.867 194 D CB 0.152 41.021 40.800 0.115 0.000 0.933 194 D HN 0.818 9.188 8.370 -0.000 0.000 0.520 195 A N 0.113 123.011 122.820 0.130 0.000 2.586 195 A HA 0.345 4.667 4.320 0.003 0.000 0.231 195 A C 1.644 179.272 177.584 0.072 0.000 1.055 195 A CA 1.120 53.221 52.037 0.108 0.000 0.756 195 A CB -0.011 19.053 19.000 0.108 0.000 0.988 195 A HN 0.379 8.529 8.150 -0.000 0.000 0.509 196 G N 1.036 109.879 108.800 0.071 0.000 2.299 196 G HA2 -0.018 3.944 3.960 0.003 0.000 0.237 196 G HA3 -0.018 3.944 3.960 0.003 0.000 0.237 196 G C 1.135 176.126 174.900 0.152 0.000 1.027 196 G CA 0.543 45.695 45.100 0.088 0.000 0.619 196 G HN 2.154 10.444 8.290 -0.000 0.000 0.513 197 G N 1.592 110.491 108.800 0.166 0.000 2.614 197 G HA2 0.507 4.468 3.960 0.003 0.000 0.239 197 G HA3 0.507 4.468 3.960 0.003 0.000 0.239 197 G C -1.843 173.191 174.900 0.223 0.000 1.240 197 G CA 0.128 45.337 45.100 0.181 0.000 0.842 197 G HN 0.453 8.743 8.290 -0.000 0.000 0.584 198 P HA 0.296 4.716 4.420 -0.000 0.000 0.288 198 P C -1.374 176.078 177.300 0.254 0.000 1.267 198 P CA -0.573 62.671 63.100 0.240 0.000 0.815 198 P CB 1.536 33.358 31.700 0.204 0.000 0.989 199 F N 4.975 125.005 119.950 0.132 0.000 2.347 199 F HA 0.380 4.909 4.527 0.003 0.000 0.366 199 F C -0.560 175.293 175.800 0.088 0.000 1.107 199 F CA -0.730 57.299 58.000 0.048 0.000 1.058 199 F CB 0.645 39.575 39.000 -0.118 0.000 1.236 199 F HN 0.154 8.454 8.300 -0.000 0.000 0.456 200 V N 4.343 124.214 119.914 -0.072 0.000 2.881 200 V HA 0.717 4.839 4.120 0.003 0.000 0.316 200 V C -0.618 175.542 176.094 0.111 0.000 1.070 200 V CA -0.919 61.444 62.300 0.105 0.000 0.976 200 V CB 2.046 33.963 31.823 0.157 0.000 1.038 200 V HN 0.817 9.007 8.190 -0.000 0.000 0.446 201 M N 2.561 122.300 119.600 0.231 0.000 2.446 201 M HA 0.517 4.999 4.480 0.003 0.000 0.294 201 M C -0.896 175.408 176.300 0.007 0.000 1.158 201 M CA -0.561 54.810 55.300 0.118 0.000 0.899 201 M CB 2.722 35.364 32.600 0.071 0.000 1.687 201 M HN 0.856 9.146 8.290 -0.000 0.000 0.455 202 K N 1.204 121.404 120.400 -0.333 0.000 2.211 202 K HA 0.428 4.750 4.320 0.003 0.000 0.275 202 K C 0.042 176.454 176.600 -0.312 0.000 1.024 202 K CA -0.204 55.703 56.287 -0.634 0.000 0.887 202 K CB 1.728 33.522 32.500 -1.176 0.000 1.084 202 K HN 0.725 8.975 8.250 -0.000 0.000 0.463 203 S N 3.389 118.992 115.700 -0.162 0.000 2.371 203 S HA -0.110 4.362 4.470 0.003 0.000 0.159 203 S C 0.682 175.186 174.600 -0.161 0.000 1.281 203 S CA 0.921 59.050 58.200 -0.119 0.000 2.161 203 S CB -0.511 62.705 63.200 0.027 0.000 0.406 203 S HN 1.045 9.355 8.310 -0.000 0.000 0.374 204 N N 1.349 120.035 118.700 -0.023 0.000 2.231 204 N HA -0.416 4.326 4.740 0.003 0.000 0.232 204 N C 0.368 175.858 175.510 -0.032 0.000 1.357 204 N CA 1.179 54.225 53.050 -0.007 0.000 0.795 204 N CB -1.786 36.723 38.487 0.037 0.000 1.266 204 N HN 0.801 9.181 8.380 -0.000 0.000 0.616 205 N N -0.768 117.885 118.700 -0.077 0.000 2.753 205 N HA -0.213 4.529 4.740 0.003 0.000 0.251 205 N C -0.917 174.488 175.510 -0.174 0.000 1.097 205 N CA 0.732 53.699 53.050 -0.137 0.000 0.786 205 N CB -0.324 38.109 38.487 -0.089 0.000 1.137 205 N HN 0.531 8.911 8.380 -0.000 0.000 0.566 206 R N -0.532 119.892 120.500 -0.127 0.000 2.643 206 R HA 0.297 4.639 4.340 0.003 0.000 0.272 206 R C -0.743 175.405 176.300 -0.253 0.000 0.995 206 R CA -0.406 55.598 56.100 -0.161 0.000 1.032 206 R CB 0.590 30.771 30.300 -0.198 0.000 1.126 206 R HN 0.093 8.363 8.270 -0.000 0.000 0.505 207 W N 1.529 122.697 121.300 -0.221 0.000 2.338 207 W HA 0.278 4.940 4.660 0.003 0.000 0.307 207 W C -0.522 175.703 176.519 -0.489 0.000 1.167 207 W CA -0.065 57.128 57.345 -0.253 0.000 1.208 207 W CB 0.522 29.804 29.460 -0.296 0.000 1.228 207 W HN 0.396 8.576 8.180 -0.000 0.000 0.499 208 Y N 1.521 121.819 120.300 -0.004 0.000 2.393 208 Y HA 0.219 4.771 4.550 0.003 0.000 0.341 208 Y C 0.242 176.129 175.900 -0.021 0.000 0.988 208 Y CA -1.267 56.803 58.100 -0.050 0.000 1.078 208 Y CB 1.733 40.172 38.460 -0.035 0.000 1.203 208 Y HN 0.305 8.585 8.280 -0.000 0.000 0.453 209 Q N 3.543 123.396 119.800 0.089 0.000 2.337 209 Q HA 0.198 4.539 4.340 0.003 0.000 0.255 209 Q C -0.021 176.111 176.000 0.220 0.000 0.997 209 Q CA -0.376 55.499 55.803 0.120 0.000 0.925 209 Q CB 0.654 29.424 28.738 0.055 0.000 1.212 209 Q HN 0.765 9.035 8.270 -0.000 0.000 0.436 210 M N 2.077 121.845 119.600 0.280 0.000 2.516 210 M HA 0.308 4.789 4.480 0.003 0.000 0.259 210 M C 0.666 177.175 176.300 0.349 0.000 1.146 210 M CA 0.469 55.902 55.300 0.222 0.000 1.122 210 M CB 0.323 32.958 32.600 0.058 0.000 1.341 210 M HN 0.583 8.873 8.290 -0.000 0.000 0.478 211 G N 0.287 109.355 108.800 0.446 0.000 2.682 211 G HA2 0.735 4.696 3.960 0.003 0.000 0.290 211 G HA3 0.735 4.696 3.960 0.003 0.000 0.290 211 G C -1.545 173.562 174.900 0.345 0.000 1.425 211 G CA -0.624 44.714 45.100 0.397 0.000 0.807 211 G HN 0.112 8.402 8.290 -0.000 0.000 0.482 212 I N 0.517 121.260 120.570 0.289 0.000 2.498 212 I HA 0.283 4.454 4.170 0.003 0.000 0.290 212 I C -0.001 176.284 176.117 0.280 0.000 1.032 212 I CA -1.071 60.396 61.300 0.277 0.000 1.073 212 I CB 2.325 40.447 38.000 0.203 0.000 1.251 212 I HN 0.136 8.346 8.210 -0.000 0.000 0.426 213 V N 5.061 125.151 119.914 0.294 0.000 2.509 213 V HA -0.044 4.078 4.120 0.003 0.000 0.297 213 V C 0.866 176.975 176.094 0.025 0.000 1.014 213 V CA 0.863 63.209 62.300 0.076 0.000 1.127 213 V CB 0.899 32.802 31.823 0.134 0.000 0.925 213 V HN 0.981 9.171 8.190 -0.000 0.000 0.480 214 S N 5.214 120.846 115.700 -0.113 0.000 3.142 214 S HA 0.352 4.824 4.470 0.003 0.000 0.223 214 S C -0.011 174.765 174.600 0.294 0.000 0.939 214 S CA 0.042 58.344 58.200 0.170 0.000 0.826 214 S CB 0.493 63.817 63.200 0.206 0.000 0.823 214 S HN 0.866 9.176 8.310 -0.000 0.000 0.612 215 W N -0.194 121.085 121.300 -0.034 0.000 2.923 215 W HA 0.659 5.321 4.660 0.003 0.000 0.373 215 W C -0.323 176.199 176.519 0.005 0.000 1.205 215 W CA -0.467 56.856 57.345 -0.037 0.000 1.180 215 W CB 0.291 29.696 29.460 -0.092 0.000 1.477 215 W HN 0.548 8.728 8.180 -0.000 0.000 0.581 216 G N 0.034 109.036 108.800 0.336 0.000 2.490 216 G HA2 0.484 4.446 3.960 0.003 0.000 0.308 216 G HA3 0.484 4.446 3.960 0.003 0.000 0.308 216 G C -2.045 173.050 174.900 0.326 0.000 1.286 216 G CA -0.783 44.441 45.100 0.207 0.000 0.825 216 G HN 0.520 8.810 8.290 -0.000 0.000 0.479 220 c N 0.768 119.394 118.600 0.044 0.000 3.359 220 c HA 0.802 5.374 4.570 0.003 0.000 0.194 220 c C 0.262 174.372 174.090 0.033 0.000 1.659 220 c CA -0.534 55.821 56.329 0.043 0.000 1.338 220 c CB -1.542 40.998 42.510 0.050 0.000 2.109 220 c HN 0.616 8.846 8.230 -0.000 0.000 0.518 221 R N 0.180 120.669 120.500 -0.018 0.000 3.112 221 R HA 0.172 4.514 4.340 0.003 0.000 0.271 221 R C -2.033 174.226 176.300 -0.067 0.000 1.008 221 R CA -0.730 55.354 56.100 -0.026 0.000 0.903 221 R CB 0.673 30.965 30.300 -0.015 0.000 1.267 221 R HN 0.234 8.504 8.270 -0.000 0.000 0.514 222 D N 0.581 120.952 120.400 -0.048 0.000 2.424 222 D HA 0.216 4.858 4.640 0.003 0.000 0.244 222 D C 1.288 177.533 176.300 -0.092 0.000 1.134 222 D CA 1.750 55.713 54.000 -0.061 0.000 0.881 222 D CB 1.203 41.992 40.800 -0.020 0.000 1.191 222 D HN 0.788 9.158 8.370 -0.000 0.000 0.445 223 G N 1.480 110.190 108.800 -0.148 0.000 2.162 223 G HA2 -0.248 3.714 3.960 0.003 0.000 0.260 223 G HA3 -0.248 3.714 3.960 0.003 0.000 0.260 223 G C 0.239 174.985 174.900 -0.257 0.000 0.976 223 G CA 0.295 45.320 45.100 -0.126 0.000 0.655 223 G HN 0.414 8.704 8.290 -0.000 0.000 0.533 224 K N -0.616 119.514 120.400 -0.450 0.000 2.328 224 K HA 0.757 5.079 4.320 0.003 0.000 0.246 224 K C -0.925 175.238 176.600 -0.729 0.000 0.955 224 K CA -0.733 55.337 56.287 -0.362 0.000 0.817 224 K CB 1.775 34.217 32.500 -0.097 0.000 1.208 224 K HN 0.201 8.451 8.250 -0.000 0.000 0.432 225 Y N -1.284 119.054 120.300 0.065 0.000 2.512 225 Y HA 0.441 4.993 4.550 0.003 0.000 0.348 225 Y C 0.852 176.674 175.900 -0.130 0.000 0.990 225 Y CA -1.148 56.915 58.100 -0.061 0.000 1.033 225 Y CB 1.970 40.312 38.460 -0.197 0.000 1.259 225 Y HN 0.710 8.990 8.280 -0.000 0.000 0.461 226 G N 1.188 109.973 108.800 -0.024 0.000 2.467 226 G HA2 0.429 4.391 3.960 0.003 0.000 0.257 226 G HA3 0.429 4.391 3.960 0.003 0.000 0.257 226 G C -1.418 173.148 174.900 -0.556 0.000 1.227 226 G CA -0.086 44.896 45.100 -0.197 0.000 0.835 226 G HN 0.333 8.623 8.290 -0.000 0.000 0.556 227 F N 0.018 119.412 119.950 -0.926 0.000 2.480 227 F HA 0.594 5.123 4.527 0.003 0.000 0.329 227 F C -0.491 174.627 175.800 -1.136 0.000 1.091 227 F CA -0.473 56.920 58.000 -1.012 0.000 0.972 227 F CB 2.210 40.235 39.000 -1.626 0.000 1.150 227 F HN 0.331 8.631 8.300 -0.000 0.000 0.467 228 Y N -0.295 119.603 120.300 -0.669 0.000 2.477 228 Y HA 0.401 4.952 4.550 0.003 0.000 0.347 228 Y C 0.069 175.663 175.900 -0.511 0.000 0.981 228 Y CA -1.443 56.251 58.100 -0.678 0.000 1.033 228 Y CB 1.652 39.383 38.460 -1.215 0.000 1.245 228 Y HN 0.395 8.675 8.280 -0.000 0.000 0.455 229 T N 2.703 117.244 114.554 -0.023 0.000 2.853 229 T HA -0.042 4.310 4.350 0.003 0.000 0.298 229 T C -0.216 174.609 174.700 0.208 0.000 0.978 229 T CA 0.001 62.174 62.100 0.122 0.000 1.152 229 T CB -0.217 68.749 68.868 0.162 0.000 0.914 229 T HN 0.451 8.691 8.240 -0.000 0.000 0.539 230 H N 4.426 123.626 119.070 0.216 0.000 3.089 230 H HA 0.156 4.713 4.556 0.003 0.000 0.262 230 H C 0.980 176.475 175.328 0.278 0.000 1.160 230 H CA -0.498 55.772 56.048 0.370 0.000 1.482 230 H CB 0.124 30.081 29.762 0.325 0.000 1.511 230 H HN 0.386 8.666 8.280 -0.000 0.000 0.483 231 V N 6.205 126.394 119.914 0.459 0.000 2.295 231 V HA -0.281 3.841 4.120 0.003 0.000 0.246 231 V C 2.243 178.555 176.094 0.364 0.000 1.049 231 V CA 1.875 64.395 62.300 0.366 0.000 1.024 231 V CB -0.919 31.089 31.823 0.309 0.000 0.648 231 V HN 0.634 8.823 8.190 -0.000 0.000 0.447 232 F N 1.410 121.567 119.950 0.344 0.000 2.161 232 F HA -0.207 4.322 4.527 0.003 0.000 0.300 232 F C 2.483 178.397 175.800 0.190 0.000 1.089 232 F CA 1.962 60.111 58.000 0.249 0.000 1.282 232 F CB -0.277 38.861 39.000 0.230 0.000 1.010 232 F HN -0.045 8.255 8.300 -0.000 0.000 0.485 233 R N 0.326 120.862 120.500 0.060 0.000 2.193 233 R HA -0.023 4.319 4.340 0.003 0.000 0.229 233 R C 1.379 177.604 176.300 -0.125 0.000 1.110 233 R CA 1.299 57.277 56.100 -0.203 0.000 0.988 233 R CB -0.386 29.737 30.300 -0.295 0.000 0.871 233 R HN 0.447 8.717 8.270 -0.000 0.000 0.458 234 L N -0.420 120.813 121.223 0.017 0.000 2.818 234 L HA 0.221 4.563 4.340 0.003 0.000 0.243 234 L C 1.585 178.553 176.870 0.164 0.000 1.185 234 L CA -0.140 54.791 54.840 0.151 0.000 0.988 234 L CB 0.114 42.328 42.059 0.258 0.000 1.292 234 L HN 0.056 8.286 8.230 -0.000 0.000 0.519 235 K N 1.560 121.932 120.400 -0.047 0.000 2.147 235 K HA -0.219 4.102 4.320 0.003 0.000 0.205 235 K C 2.114 178.685 176.600 -0.049 0.000 1.049 235 K CA 1.318 57.570 56.287 -0.058 0.000 0.936 235 K CB 0.180 32.568 32.500 -0.186 0.000 0.722 235 K HN 0.203 8.453 8.250 -0.000 0.000 0.446 236 K N -0.285 120.087 120.400 -0.047 0.000 2.063 236 K HA -0.220 4.101 4.320 0.003 0.000 0.208 236 K C 1.877 178.486 176.600 0.015 0.000 1.048 236 K CA 1.786 58.061 56.287 -0.020 0.000 0.928 236 K CB -0.347 32.154 32.500 0.003 0.000 0.713 236 K HN 0.346 8.596 8.250 -0.000 0.000 0.442 237 W N 1.192 122.444 121.300 -0.079 0.000 2.418 237 W HA 0.015 4.676 4.660 0.002 0.000 0.292 237 W C 1.381 177.818 176.519 -0.136 0.000 1.213 237 W CA 0.920 58.187 57.345 -0.130 0.000 1.283 237 W CB -0.009 29.315 29.460 -0.226 0.000 1.119 237 W HN -0.009 8.171 8.180 -0.000 0.000 0.542 238 I N 0.661 121.090 120.570 -0.236 0.000 2.226 238 I HA -0.332 3.840 4.170 0.003 0.000 0.245 238 I C 2.679 178.467 176.117 -0.549 0.000 1.100 238 I CA 1.823 62.808 61.300 -0.526 0.000 1.374 238 I CB -0.690 37.211 38.000 -0.165 0.000 1.057 238 I HN 0.152 8.362 8.210 -0.000 0.000 0.413 239 Q N 1.413 121.011 119.800 -0.336 0.000 2.079 239 Q HA -0.257 4.085 4.340 0.003 0.000 0.200 239 Q C 2.231 178.037 176.000 -0.324 0.000 0.974 239 Q CA 1.598 57.230 55.803 -0.286 0.000 0.840 239 Q CB 0.080 28.719 28.738 -0.164 0.000 0.898 239 Q HN 0.358 8.628 8.270 -0.000 0.000 0.430 240 K N -0.320 119.884 120.400 -0.326 0.000 2.002 240 K HA -0.138 4.183 4.320 0.003 0.000 0.209 240 K C 1.977 178.345 176.600 -0.386 0.000 1.048 240 K CA 1.570 57.679 56.287 -0.296 0.000 0.930 240 K CB -0.123 32.248 32.500 -0.215 0.000 0.714 240 K HN 0.088 8.338 8.250 -0.000 0.000 0.438 241 V N 1.621 121.192 119.914 -0.571 0.000 2.287 241 V HA -0.277 3.845 4.120 0.003 0.000 0.248 241 V C 2.288 178.094 176.094 -0.479 0.000 1.053 241 V CA 1.958 63.945 62.300 -0.522 0.000 1.027 241 V CB -0.362 30.893 31.823 -0.946 0.000 0.646 241 V HN 0.365 8.555 8.190 -0.000 0.000 0.447 242 I N -0.041 120.127 120.570 -0.670 0.000 2.394 242 I HA -0.211 3.960 4.170 0.003 0.000 0.251 242 I C 2.054 178.042 176.117 -0.215 0.000 1.136 242 I CA 1.506 62.456 61.300 -0.584 0.000 1.425 242 I CB -0.423 37.112 38.000 -0.775 0.000 1.079 242 I HN 0.348 8.558 8.210 -0.000 0.000 0.425 243 D N 0.492 120.739 120.400 -0.256 0.000 2.149 243 D HA -0.195 4.446 4.640 0.003 0.000 0.201 243 D C 2.083 178.258 176.300 -0.209 0.000 0.972 243 D CA 1.016 54.906 54.000 -0.183 0.000 0.835 243 D CB 0.014 40.704 40.800 -0.182 0.000 0.966 243 D HN 0.521 8.891 8.370 -0.000 0.000 0.476 244 Q N -1.275 118.301 119.800 -0.374 0.000 2.282 244 Q HA 0.116 4.458 4.340 0.003 0.000 0.206 244 Q C 0.245 175.826 176.000 -0.698 0.000 0.878 244 Q CA 0.325 55.782 55.803 -0.576 0.000 0.944 244 Q CB 0.265 28.522 28.738 -0.801 0.000 1.100 244 Q HN 0.211 8.481 8.270 -0.000 0.000 0.509 245 F N -0.531 119.413 119.950 -0.010 0.000 2.856 245 F HA 0.442 4.971 4.527 0.002 0.000 0.338 245 F C 1.821 177.736 175.800 0.191 0.000 1.100 245 F CA -0.178 57.869 58.000 0.078 0.000 1.150 245 F CB 0.501 39.493 39.000 -0.014 0.000 1.101 245 F HN 0.132 8.432 8.300 -0.000 0.000 0.548 246 G N 0.102 109.133 108.800 0.386 0.000 2.414 246 G HA2 -0.158 3.804 3.960 0.003 0.000 0.215 246 G HA3 -0.158 3.804 3.960 0.003 0.000 0.215 246 G C 0.837 175.847 174.900 0.183 0.000 1.188 246 G CA 0.287 45.654 45.100 0.445 0.000 0.783 246 G HN 0.335 8.625 8.290 -0.000 0.000 0.537 247 E N 0.000 120.273 120.200 0.121 0.000 2.725 247 E HA 0.000 4.352 4.350 0.003 0.000 0.291 247 E CA 0.000 56.439 56.400 0.065 0.000 0.976 247 E CB 0.000 29.726 29.700 0.043 0.000 0.812 247 E HN 0.000 8.360 8.360 -0.000 0.000 0.440