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 2x7k_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIPPDSWQPP NVYLETSMGI IVLELYWKHA PKTCKNFAEL ARRGYYNGTK DATA SEQUENCE FHRIIKDFMI QGGDPTGTGR GGASIYGKQF EDELHPDLKF TGAGILAMAN DATA SEQUENCE AGPDTNGSQF FVTLAPTQWL DGKHTIFGRV CQGIGMVNRV GMVETNSQDR DATA SEQUENCE PVDDVKIIKA YPSG 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 3 A HA 0.000 4.304 4.320 -0.026 0.000 0.244 3 A C 0.000 177.558 177.584 -0.043 0.000 1.274 3 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 3 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 4 I N -0.195 120.327 120.570 -0.079 0.000 8.900 4 I HA -0.169 3.920 4.170 -0.134 0.000 0.126 4 I C -2.882 173.198 176.117 -0.062 0.000 1.856 4 I CA -0.629 60.623 61.300 -0.079 0.000 2.051 4 I CB 0.263 38.263 38.000 -0.001 0.000 3.903 4 I HN -0.148 8.000 8.210 -0.103 0.000 0.173 5 P HA 0.239 4.552 4.420 -0.179 0.000 0.268 5 P C -1.915 175.409 177.300 0.039 0.000 1.208 5 P CA -0.932 62.112 63.100 -0.094 0.000 0.777 5 P CB -0.188 31.434 31.700 -0.129 0.000 0.875 6 P HA 0.025 4.477 4.420 0.055 0.000 0.272 6 P C 0.088 177.464 177.300 0.126 0.000 1.230 6 P CA -0.258 62.882 63.100 0.066 0.000 0.788 6 P CB 1.038 32.759 31.700 0.036 0.000 0.949 7 D N 0.334 120.791 120.400 0.095 0.000 2.263 7 D HA -0.220 4.499 4.640 0.132 0.000 0.208 7 D C 0.766 177.080 176.300 0.024 0.000 0.971 7 D CA 2.586 56.639 54.000 0.089 0.000 0.867 7 D CB -0.399 40.444 40.800 0.072 0.000 0.929 7 D HN 0.239 8.654 8.370 0.075 0.000 0.492 8 S N -3.868 111.850 115.700 0.029 0.000 2.474 8 S HA -0.172 4.268 4.470 -0.050 0.000 0.235 8 S C -0.271 174.313 174.600 -0.027 0.000 0.997 8 S CA 0.471 58.665 58.200 -0.011 0.000 0.949 8 S CB 0.018 63.227 63.200 0.015 0.000 0.766 8 S HN -0.357 7.945 8.310 0.048 0.036 0.517 9 W N 3.163 124.349 121.300 -0.189 0.000 2.433 9 W HA -0.026 4.512 4.660 -0.204 0.000 0.331 9 W C -1.766 174.443 176.519 -0.517 0.000 1.110 9 W CA 0.231 57.438 57.345 -0.230 0.000 1.450 9 W CB 0.147 29.542 29.460 -0.107 0.000 1.348 9 W HN -0.724 7.432 8.180 0.202 0.145 0.415 10 Q N 7.182 126.357 119.800 -1.042 0.000 3.075 10 Q HA 0.248 2.820 4.340 -2.948 0.000 0.318 10 Q C -2.234 173.096 176.000 -1.116 0.000 0.907 10 Q CA -2.807 51.882 55.803 -1.857 0.000 0.882 10 Q CB 0.529 28.248 28.738 -1.699 0.000 1.386 10 Q HN -0.232 7.585 8.270 -0.756 0.000 0.408 11 P HA 0.070 4.313 4.420 -0.294 0.000 0.264 11 P C -1.061 176.261 177.300 0.037 0.000 1.193 11 P CA -0.977 61.914 63.100 -0.350 0.000 0.763 11 P CB -0.006 31.477 31.700 -0.361 0.000 0.810 12 P HA -0.111 4.479 4.420 0.284 0.000 0.221 12 P C -0.729 176.635 177.300 0.107 0.000 1.150 12 P CA 1.506 64.698 63.100 0.155 0.000 0.800 12 P CB 0.713 32.454 31.700 0.069 0.000 0.787 13 N N -2.523 116.189 118.700 0.019 0.000 2.265 13 N HA 0.724 5.544 4.740 -0.177 -0.187 0.300 13 N C -1.752 173.654 175.510 -0.172 0.000 1.148 13 N CA -0.594 52.355 53.050 -0.168 0.000 0.772 13 N CB 5.059 43.312 38.487 -0.391 0.000 1.434 13 N HN -0.428 7.950 8.380 0.043 0.027 0.481 14 V N 0.794 120.536 119.914 -0.285 0.000 2.588 14 V HA 0.357 4.548 4.120 -0.154 -0.164 0.304 14 V C -1.534 174.272 176.094 -0.481 0.000 1.042 14 V CA -1.141 61.013 62.300 -0.243 0.000 0.877 14 V CB 3.022 34.806 31.823 -0.066 0.000 0.996 14 V HN -0.005 8.007 8.190 -0.296 0.000 0.425 15 Y N 5.016 125.118 120.300 -0.331 0.000 2.330 15 Y HA 0.497 5.093 4.550 -0.223 -0.180 0.336 15 Y C -0.468 175.180 175.900 -0.419 0.000 1.036 15 Y CA -1.816 56.038 58.100 -0.409 0.000 1.125 15 Y CB 1.967 40.039 38.460 -0.647 0.000 1.194 15 Y HN 0.623 8.759 8.280 -0.240 0.000 0.469 16 L N 2.252 123.439 121.223 -0.061 0.000 2.294 16 L HA 0.393 4.846 4.340 -0.022 -0.126 0.283 16 L C -0.557 176.359 176.870 0.076 0.000 1.015 16 L CA -1.225 53.623 54.840 0.014 0.000 0.831 16 L CB 0.770 42.897 42.059 0.114 0.000 1.217 16 L HN 0.521 8.739 8.230 -0.020 0.000 0.420 17 E N 5.287 125.542 120.200 0.092 0.000 1.996 17 E HA 0.093 4.521 4.350 0.129 0.000 0.280 17 E C -1.250 175.430 176.600 0.134 0.000 1.092 17 E CA -0.113 56.367 56.400 0.134 0.000 0.862 17 E CB 0.350 30.161 29.700 0.184 0.000 1.066 17 E HN 0.499 8.906 8.360 0.079 0.000 0.396 18 T N 1.574 116.210 114.554 0.137 0.000 2.936 18 T HA 0.683 5.276 4.350 0.156 -0.149 0.282 18 T C 2.073 176.843 174.700 0.118 0.000 1.003 18 T CA -3.136 59.057 62.100 0.155 0.000 1.005 18 T CB 2.880 71.877 68.868 0.216 0.000 1.097 18 T HN 0.310 8.521 8.240 0.129 0.106 0.532 19 S N 2.170 117.939 115.700 0.114 0.000 2.500 19 S HA -0.169 4.347 4.470 0.077 0.000 0.239 19 S C 0.852 175.495 174.600 0.072 0.000 0.989 19 S CA 2.671 60.922 58.200 0.085 0.000 0.951 19 S CB -0.328 62.920 63.200 0.079 0.000 0.759 19 S HN 0.365 8.753 8.310 0.131 0.000 0.523 20 M N -1.141 118.504 119.600 0.076 0.000 2.333 20 M HA 0.138 4.645 4.480 0.045 0.000 0.257 20 M C -1.003 175.327 176.300 0.051 0.000 1.078 20 M CA 0.046 55.377 55.300 0.053 0.000 1.005 20 M CB 1.203 33.826 32.600 0.038 0.000 1.444 20 M HN -0.629 7.664 8.290 0.093 0.053 0.496 21 G N -1.908 106.932 108.800 0.067 0.000 2.347 21 G HA2 -0.111 3.881 3.960 0.054 0.000 0.341 21 G HA3 -0.111 3.888 3.960 0.066 0.000 0.341 21 G C -2.602 172.347 174.900 0.082 0.000 1.287 21 G CA -0.757 44.382 45.100 0.065 0.000 0.984 21 G HN -0.572 7.642 8.290 0.079 0.123 0.526 22 I N 0.352 120.972 120.570 0.083 0.000 2.365 22 I HA 0.392 4.836 4.170 0.111 -0.208 0.291 22 I C -0.368 175.799 176.117 0.085 0.000 1.004 22 I CA -0.164 61.198 61.300 0.103 0.000 1.311 22 I CB 1.143 39.222 38.000 0.131 0.000 1.401 22 I HN 0.072 8.328 8.210 0.076 0.000 0.491 23 I N 6.681 127.298 120.570 0.077 0.000 2.378 23 I HA 0.206 4.390 4.170 0.022 0.000 0.291 23 I C -1.187 174.928 176.117 -0.005 0.000 0.992 23 I CA -1.061 60.259 61.300 0.033 0.000 1.154 23 I CB 2.406 40.425 38.000 0.033 0.000 1.315 23 I HN 0.447 8.709 8.210 0.087 0.000 0.448 24 V N 7.807 127.693 119.914 -0.046 0.000 2.333 24 V HA 0.139 4.066 4.120 -0.322 0.000 0.274 24 V C -1.490 174.472 176.094 -0.219 0.000 1.028 24 V CA -0.504 61.688 62.300 -0.181 0.000 0.851 24 V CB 0.021 31.792 31.823 -0.086 0.000 1.000 24 V HN 0.490 8.663 8.190 -0.028 0.000 0.456 25 L N 7.627 128.676 121.223 -0.291 0.000 2.325 25 L HA 0.501 4.839 4.340 -0.256 -0.152 0.279 25 L C -0.701 176.003 176.870 -0.276 0.000 1.054 25 L CA -1.132 53.545 54.840 -0.270 0.000 0.804 25 L CB 1.403 43.314 42.059 -0.247 0.000 1.200 25 L HN 0.614 8.633 8.230 -0.352 0.000 0.436 26 E N 0.357 120.401 120.200 -0.261 0.000 2.199 26 E HA 0.756 5.185 4.350 -0.152 -0.170 0.269 26 E C -1.386 175.041 176.600 -0.288 0.000 0.899 26 E CA -2.312 53.975 56.400 -0.188 0.000 0.772 26 E CB 3.122 32.769 29.700 -0.089 0.000 1.155 26 E HN 0.530 8.718 8.360 -0.287 0.000 0.408 27 L N 1.522 122.628 121.223 -0.195 0.000 2.334 27 L HA 0.333 4.487 4.340 -0.527 -0.130 0.275 27 L C 0.122 176.909 176.870 -0.138 0.000 1.036 27 L CA -1.577 53.047 54.840 -0.361 0.000 0.807 27 L CB 2.320 44.063 42.059 -0.527 0.000 1.231 27 L HN -0.084 8.106 8.230 -0.067 0.000 0.438 28 Y N 1.561 121.708 120.300 -0.254 0.000 2.821 28 Y HA 0.173 4.707 4.550 -0.027 0.000 0.331 28 Y C -0.282 175.589 175.900 -0.048 0.000 1.251 28 Y CA -3.178 54.863 58.100 -0.097 0.000 1.494 28 Y CB -2.830 35.574 38.460 -0.094 0.000 1.493 28 Y HN 0.511 8.518 8.280 -0.285 0.102 0.496 29 W N 2.650 124.061 121.300 0.186 0.000 2.374 29 W HA -0.377 4.358 4.660 0.124 0.000 0.288 29 W C 0.752 177.329 176.519 0.096 0.000 1.218 29 W CA 3.544 60.958 57.345 0.116 0.000 1.245 29 W CB -0.095 29.395 29.460 0.050 0.000 1.126 29 W HN -0.306 8.083 8.180 0.349 0.000 0.545 30 K N -1.264 119.307 120.400 0.286 0.000 2.031 30 K HA -0.309 4.080 4.320 0.115 0.000 0.205 30 K C 0.767 177.375 176.600 0.012 0.000 1.049 30 K CA 2.279 58.630 56.287 0.108 0.000 0.939 30 K CB -1.403 31.100 32.500 0.006 0.000 0.717 30 K HN 0.056 8.482 8.250 0.293 0.000 0.438 31 H N -1.075 117.994 119.070 -0.002 0.000 2.436 31 H HA -0.007 4.427 4.556 -0.203 0.000 0.294 31 H C -0.505 174.934 175.328 0.185 0.000 1.048 31 H CA 1.838 57.827 56.048 -0.097 0.000 1.353 31 H CB 0.674 30.240 29.762 -0.325 0.000 1.414 31 H HN -0.583 7.843 8.280 0.243 0.000 0.536 32 A N -3.106 119.881 122.820 0.278 0.000 3.355 32 A HA 0.545 5.084 4.320 0.248 -0.070 0.290 32 A C -2.657 175.005 177.584 0.130 0.000 0.973 32 A CA -2.165 50.006 52.037 0.224 0.000 0.933 32 A CB -0.330 18.807 19.000 0.229 0.000 1.138 32 A HN -0.197 8.103 8.150 0.250 0.000 0.490 33 P HA -0.160 4.534 4.420 0.351 -0.064 0.216 33 P C 1.385 178.799 177.300 0.190 0.000 1.153 33 P CA 2.145 65.395 63.100 0.251 0.000 0.848 33 P CB 0.359 32.210 31.700 0.251 0.000 0.787 34 K N -3.170 117.305 120.400 0.124 0.000 2.103 34 K HA -0.140 4.261 4.320 0.136 0.000 0.204 34 K C 2.746 179.359 176.600 0.022 0.000 1.052 34 K CA 3.270 59.599 56.287 0.071 0.000 0.945 34 K CB -0.191 32.273 32.500 -0.061 0.000 0.722 34 K HN -0.334 8.375 8.250 0.119 -0.387 0.443 35 T N 2.617 117.197 114.554 0.043 0.000 2.812 35 T HA -0.176 4.244 4.350 0.117 0.000 0.264 35 T C 1.460 175.959 174.700 -0.335 0.000 1.042 35 T CA 4.665 66.720 62.100 -0.075 0.000 1.140 35 T CB -0.404 68.346 68.868 -0.196 0.000 0.870 35 T HN -0.202 8.371 8.240 0.074 -0.289 0.445 36 C N 1.233 120.334 119.300 -0.331 0.000 2.429 36 C HA -0.417 3.822 4.460 -0.368 0.000 0.277 36 C C 1.150 175.948 174.990 -0.319 0.000 1.262 36 C CA 5.208 63.888 59.018 -0.563 0.000 1.733 36 C CB -0.622 26.245 27.740 -1.455 0.000 2.010 36 C HN 0.158 8.235 8.230 -0.255 0.000 0.483 37 K N 0.560 120.971 120.400 0.019 0.000 2.032 37 K HA -0.446 4.272 4.320 0.663 0.000 0.209 37 K C 1.826 178.536 176.600 0.184 0.000 1.048 37 K CA 3.826 60.337 56.287 0.374 0.000 0.927 37 K CB -0.428 32.322 32.500 0.417 0.000 0.712 37 K HN -0.278 8.007 8.250 0.059 0.000 0.441 38 N N -0.787 117.903 118.700 -0.017 0.000 2.043 38 N HA -0.330 4.235 4.740 -0.292 0.000 0.193 38 N C 1.794 177.328 175.510 0.040 0.000 1.037 38 N CA 3.472 56.433 53.050 -0.148 0.000 0.851 38 N CB 0.110 38.448 38.487 -0.249 0.000 1.027 38 N HN -0.665 7.693 8.380 -0.036 0.000 0.422 39 F N 1.097 121.015 119.950 -0.055 0.000 2.113 39 F HA -0.183 4.449 4.527 0.176 0.000 0.297 39 F C 1.108 176.998 175.800 0.150 0.000 1.103 39 F CA 3.040 61.087 58.000 0.077 0.000 1.248 39 F CB 0.042 39.073 39.000 0.052 0.000 0.999 39 F HN -0.375 8.018 8.300 0.154 0.000 0.475 40 A N -1.963 120.960 122.820 0.171 0.000 1.930 40 A HA -0.356 3.974 4.320 0.017 0.000 0.217 40 A C 1.833 179.619 177.584 0.338 0.000 1.175 40 A CA 3.384 55.524 52.037 0.171 0.000 0.627 40 A CB -1.082 18.035 19.000 0.195 0.000 0.815 40 A HN 0.078 8.371 8.150 0.238 0.000 0.443 41 E N -0.676 119.739 120.200 0.359 0.000 2.072 41 E HA -0.215 4.287 4.350 0.254 0.000 0.190 41 E C 2.169 178.754 176.600 -0.025 0.000 0.982 41 E CA 2.168 58.679 56.400 0.186 0.000 0.803 41 E CB -0.330 29.397 29.700 0.046 0.000 0.755 41 E HN -0.489 8.069 8.360 0.329 0.000 0.453 42 L N -1.080 120.060 121.223 -0.138 0.000 2.042 42 L HA -0.412 3.724 4.340 -0.341 0.000 0.210 42 L C 1.978 178.716 176.870 -0.219 0.000 1.076 42 L CA 3.120 57.766 54.840 -0.323 0.000 0.749 42 L CB -0.485 41.227 42.059 -0.579 0.000 0.893 42 L HN -0.114 8.046 8.230 -0.116 0.000 0.432 43 A N -1.942 120.810 122.820 -0.113 0.000 1.883 43 A HA -0.371 4.015 4.320 0.109 0.000 0.217 43 A C 2.291 179.933 177.584 0.097 0.000 1.186 43 A CA 3.173 55.226 52.037 0.027 0.000 0.624 43 A CB -0.903 18.049 19.000 -0.081 0.000 0.822 43 A HN -0.119 7.954 8.150 -0.128 0.000 0.444 44 R N -1.385 119.193 120.500 0.131 0.000 2.105 44 R HA -0.318 4.143 4.340 0.202 0.000 0.239 44 R C 2.407 178.748 176.300 0.068 0.000 1.135 44 R CA 2.712 58.904 56.100 0.154 0.000 0.967 44 R CB 0.000 30.410 30.300 0.183 0.000 0.861 44 R HN -0.310 8.049 8.270 0.149 0.000 0.442 45 R N -4.156 116.352 120.500 0.014 0.000 2.237 45 R HA -0.113 4.220 4.340 -0.013 0.000 0.219 45 R C 0.862 177.181 176.300 0.033 0.000 1.080 45 R CA 0.930 57.028 56.100 -0.002 0.000 0.995 45 R CB 0.393 30.670 30.300 -0.037 0.000 0.875 45 R HN -0.354 7.912 8.270 -0.006 0.000 0.462 46 G N -2.648 106.188 108.800 0.059 0.000 2.141 46 G HA2 -0.360 3.635 3.960 0.059 0.000 0.242 46 G HA3 -0.360 3.660 3.960 0.100 0.000 0.242 46 G C 0.560 175.498 174.900 0.064 0.000 0.982 46 G CA -0.039 45.105 45.100 0.073 0.000 0.662 46 G HN -0.326 7.835 8.290 0.065 0.169 0.527 47 Y N 1.408 121.625 120.300 -0.138 0.000 2.274 47 Y HA -0.413 4.055 4.550 -0.136 0.000 0.290 47 Y C -0.799 175.007 175.900 -0.157 0.000 1.145 47 Y CA 3.477 61.447 58.100 -0.216 0.000 1.203 47 Y CB 0.443 38.660 38.460 -0.406 0.000 0.984 47 Y HN -0.591 7.704 8.280 0.080 0.033 0.533 48 Y N -8.541 111.837 120.300 0.130 0.000 2.466 48 Y HA -0.013 4.560 4.550 0.039 0.000 0.272 48 Y C -0.776 175.134 175.900 0.017 0.000 1.169 48 Y CA -0.705 57.436 58.100 0.070 0.000 1.285 48 Y CB -0.563 37.966 38.460 0.115 0.000 1.078 48 Y HN -0.209 8.109 8.280 0.097 0.020 0.523 49 N N 0.413 119.197 118.700 0.139 0.000 2.497 49 N HA -0.191 4.622 4.740 0.121 0.000 0.268 49 N C 0.900 176.440 175.510 0.050 0.000 1.171 49 N CA 1.096 54.205 53.050 0.099 0.000 0.948 49 N CB -0.365 38.173 38.487 0.084 0.000 1.069 49 N HN -0.817 7.464 8.380 0.109 0.164 0.460 50 G N 3.330 112.160 108.800 0.049 0.000 2.148 50 G HA2 -0.327 3.643 3.960 0.017 0.000 0.254 50 G HA3 -0.327 3.652 3.960 0.031 0.000 0.254 50 G C -0.092 174.813 174.900 0.008 0.000 0.981 50 G CA 0.621 45.736 45.100 0.025 0.000 0.670 50 G HN 0.296 8.623 8.290 0.062 0.000 0.528 51 T N -3.424 111.135 114.554 0.009 0.000 2.849 51 T HA 0.159 4.498 4.350 -0.018 0.000 0.276 51 T C -1.099 173.567 174.700 -0.056 0.000 0.971 51 T CA -1.312 60.778 62.100 -0.015 0.000 0.949 51 T CB 1.954 70.833 68.868 0.019 0.000 1.093 51 T HN -0.667 7.547 8.240 0.030 0.044 0.545 52 K N -2.093 118.259 120.400 -0.079 0.000 2.480 52 K HA 0.434 4.813 4.320 -0.109 -0.125 0.258 52 K C -0.809 175.680 176.600 -0.184 0.000 0.990 52 K CA -1.929 54.305 56.287 -0.089 0.000 0.857 52 K CB 3.309 35.825 32.500 0.027 0.000 1.384 52 K HN -0.149 8.068 8.250 -0.054 0.000 0.446 53 F N 0.723 120.676 119.950 0.004 0.000 2.439 53 F HA 0.031 4.609 4.527 -0.127 -0.127 0.356 53 F C 0.690 176.446 175.800 -0.073 0.000 1.161 53 F CA 0.273 58.223 58.000 -0.082 0.000 1.151 53 F CB -0.770 38.166 39.000 -0.107 0.000 1.222 53 F HN 0.102 8.479 8.300 0.129 0.000 0.558 54 H N -0.039 119.065 119.070 0.057 0.000 2.548 54 H HA -0.007 4.572 4.556 0.038 0.000 0.268 54 H C -1.008 174.341 175.328 0.035 0.000 0.975 54 H CA 0.494 56.562 56.048 0.033 0.000 1.195 54 H CB 1.016 30.780 29.762 0.004 0.000 1.397 54 H HN -0.197 8.063 8.280 -0.032 0.000 0.572 55 R N -0.729 119.550 120.500 -0.368 0.000 2.510 55 R HA 0.711 5.216 4.340 -0.099 -0.224 0.287 55 R C -2.875 173.314 176.300 -0.186 0.000 1.084 55 R CA -0.378 55.582 56.100 -0.234 0.000 0.934 55 R CB 2.851 32.970 30.300 -0.302 0.000 1.201 55 R HN -0.939 7.011 8.270 -0.464 0.041 0.431 56 I N 6.082 126.591 120.570 -0.101 0.000 2.533 56 I HA 0.497 4.728 4.170 -0.154 -0.153 0.290 56 I C -2.270 173.819 176.117 -0.047 0.000 1.056 56 I CA -0.928 60.309 61.300 -0.104 0.000 1.057 56 I CB 4.018 41.962 38.000 -0.093 0.000 1.240 56 I HN 0.325 8.497 8.210 -0.063 0.000 0.423 57 I N 4.757 125.311 120.570 -0.025 0.000 2.468 57 I HA 0.310 4.511 4.170 0.052 0.000 0.285 57 I C -1.490 174.679 176.117 0.086 0.000 1.039 57 I CA -1.389 59.956 61.300 0.076 0.000 1.074 57 I CB 3.807 41.952 38.000 0.241 0.000 1.228 57 I HN 0.205 8.371 8.210 -0.074 0.000 0.436 58 K N 8.435 128.868 120.400 0.055 0.000 2.524 58 K HA -0.308 4.176 4.320 0.020 -0.151 0.279 58 K C -0.257 176.397 176.600 0.090 0.000 0.993 58 K CA 1.865 58.179 56.287 0.044 0.000 1.030 58 K CB 0.160 32.674 32.500 0.024 0.000 0.891 58 K HN 0.355 8.629 8.250 0.040 0.000 0.488 59 D N -1.074 119.373 120.400 0.078 0.000 2.983 59 D HA -0.366 4.324 4.640 0.084 0.000 0.225 59 D C -1.419 175.018 176.300 0.227 0.000 1.174 59 D CA 1.998 56.064 54.000 0.111 0.000 0.831 59 D CB -1.333 39.520 40.800 0.088 0.000 1.104 59 D HN 0.493 8.891 8.370 0.046 0.000 0.421 60 F N -2.292 117.667 119.950 0.015 0.000 2.009 60 F HA 0.149 4.721 4.527 0.074 0.000 0.228 60 F C -2.418 173.365 175.800 -0.029 0.000 1.168 60 F CA 0.529 58.545 58.000 0.028 0.000 1.286 60 F CB 1.984 41.007 39.000 0.038 0.000 1.725 60 F HN -0.446 7.930 8.300 0.204 0.046 0.418 61 M N -6.310 113.018 119.600 -0.453 0.000 2.833 61 M HA 0.502 4.920 4.480 -0.281 -0.107 0.270 61 M C -2.571 173.514 176.300 -0.358 0.000 1.209 61 M CA -0.813 54.196 55.300 -0.486 0.000 0.826 61 M CB 3.630 35.757 32.600 -0.789 0.000 1.657 61 M HN -0.613 7.474 8.290 -0.337 0.000 0.492 62 I N -5.868 114.537 120.570 -0.276 0.000 2.404 62 I HA 0.690 4.820 4.170 -0.268 -0.121 0.293 62 I C -2.038 173.989 176.117 -0.150 0.000 0.992 62 I CA -1.988 59.142 61.300 -0.284 0.000 1.149 62 I CB 2.927 40.619 38.000 -0.512 0.000 1.315 62 I HN 0.217 8.294 8.210 -0.222 0.000 0.446 63 Q N 5.971 125.692 119.800 -0.131 0.000 2.340 63 Q HA 0.804 5.234 4.340 -0.125 -0.165 0.268 63 Q C -1.369 174.501 176.000 -0.217 0.000 1.031 63 Q CA -1.970 53.720 55.803 -0.188 0.000 0.804 63 Q CB 4.349 32.883 28.738 -0.340 0.000 1.286 63 Q HN 0.333 8.507 8.270 -0.160 0.000 0.448 64 G N 1.757 110.315 108.800 -0.404 0.000 2.815 64 G HA2 0.609 4.131 3.960 -0.730 0.000 0.305 64 G HA3 0.609 4.496 3.960 -0.122 0.000 0.305 64 G C -2.102 172.530 174.900 -0.447 0.000 1.277 64 G CA -0.472 44.356 45.100 -0.453 0.000 0.795 64 G HN 0.426 8.356 8.290 -0.601 0.000 0.528 65 G N -2.833 105.845 108.800 -0.204 0.000 2.159 65 G HA2 -0.430 3.779 3.960 0.416 0.000 0.227 65 G HA3 -0.430 3.846 3.960 0.527 0.000 0.227 65 G C -2.053 173.102 174.900 0.424 0.000 0.986 65 G CA 0.248 45.544 45.100 0.326 0.000 0.651 65 G HN 0.289 8.456 8.290 -0.205 0.000 0.523 66 D N 0.436 120.952 120.400 0.194 0.000 2.427 66 D HA 0.492 5.230 4.640 0.164 0.000 0.226 66 D C -0.276 176.026 176.300 0.003 0.000 1.076 66 D CA -3.992 50.065 54.000 0.094 0.000 0.849 66 D CB 0.636 41.392 40.800 -0.074 0.000 1.052 66 D HN -0.470 7.983 8.370 0.138 0.000 0.515 67 P HA -0.024 4.312 4.420 -0.140 0.000 0.222 67 P C 0.424 177.663 177.300 -0.102 0.000 1.147 67 P CA 1.163 64.165 63.100 -0.163 0.000 0.790 67 P CB 0.393 31.863 31.700 -0.383 0.000 0.780 68 T N -6.003 108.505 114.554 -0.076 0.000 3.067 68 T HA -0.086 4.230 4.350 -0.057 0.000 0.261 68 T C 1.545 176.203 174.700 -0.070 0.000 1.110 68 T CA 0.677 62.740 62.100 -0.063 0.000 1.113 68 T CB 0.559 69.398 68.868 -0.049 0.000 0.917 68 T HN -0.293 8.167 8.240 -0.065 -0.260 0.499 69 G N 1.943 110.686 108.800 -0.095 0.000 2.189 69 G HA2 -0.326 3.603 3.960 -0.052 0.000 0.267 69 G HA3 -0.326 3.575 3.960 -0.099 0.000 0.267 69 G C 0.696 175.490 174.900 -0.177 0.000 0.975 69 G CA 1.409 46.447 45.100 -0.103 0.000 0.644 69 G HN 0.090 8.262 8.290 -0.098 0.059 0.537 70 T N -1.270 113.169 114.554 -0.193 0.000 3.043 70 T HA -0.159 4.127 4.350 -0.106 0.000 0.263 70 T C 1.698 176.240 174.700 -0.264 0.000 1.094 70 T CA 1.626 63.630 62.100 -0.160 0.000 1.127 70 T CB 0.663 69.479 68.868 -0.086 0.000 0.905 70 T HN -0.571 7.593 8.240 -0.166 -0.024 0.490 71 G N 2.033 110.521 108.800 -0.521 0.000 2.195 71 G HA2 -0.365 3.420 3.960 -0.292 0.000 0.246 71 G HA3 -0.365 3.130 3.960 -0.775 0.000 0.246 71 G C 0.195 175.023 174.900 -0.120 0.000 0.984 71 G CA 0.899 45.718 45.100 -0.468 0.000 0.633 71 G HN 0.158 8.364 8.290 -0.564 -0.254 0.525 72 R N -0.232 120.214 120.500 -0.090 0.000 2.308 72 R HA 0.123 4.465 4.340 0.004 0.000 0.202 72 R C 0.240 176.544 176.300 0.007 0.000 0.898 72 R CA -0.018 56.071 56.100 -0.018 0.000 1.046 72 R CB 1.122 31.415 30.300 -0.012 0.000 1.026 72 R HN -0.195 7.980 8.270 -0.117 0.024 0.512 73 G N -1.385 107.413 108.800 -0.003 0.000 2.938 73 G HA2 0.311 4.357 3.960 0.026 0.000 0.258 73 G HA3 0.311 4.301 3.960 0.051 0.000 0.258 73 G C -1.865 173.097 174.900 0.102 0.000 1.356 73 G CA -1.335 43.789 45.100 0.041 0.000 1.052 73 G HN -0.325 8.276 8.290 -0.042 -0.336 0.550 74 G N -2.791 106.102 108.800 0.154 0.000 2.697 74 G HA2 -0.248 3.890 3.960 0.295 0.000 0.686 74 G HA3 -0.248 3.940 3.960 0.379 0.000 0.686 74 G C -2.041 173.001 174.900 0.238 0.000 1.179 74 G CA -0.538 44.729 45.100 0.277 0.000 0.765 74 G HN -0.165 8.206 8.290 0.135 0.000 0.649 75 A N 2.105 125.070 122.820 0.241 0.000 2.572 75 A HA 0.474 4.879 4.320 0.142 0.000 0.295 75 A C -1.776 175.800 177.584 -0.012 0.000 1.072 75 A CA -0.738 51.369 52.037 0.116 0.000 0.691 75 A CB 3.039 22.094 19.000 0.091 0.000 1.291 75 A HN -0.205 8.133 8.150 0.313 0.000 0.404 76 S N 0.640 116.382 115.700 0.070 0.000 2.661 76 S HA 0.077 4.535 4.470 -0.020 0.000 0.265 76 S C 1.691 176.162 174.600 -0.215 0.000 1.225 76 S CA -0.871 57.337 58.200 0.014 0.000 0.986 76 S CB 1.588 64.992 63.200 0.340 0.000 1.008 76 S HN -0.054 8.342 8.310 0.144 0.000 0.565 77 I N -5.456 114.834 120.570 -0.465 0.000 3.564 77 I HA 0.057 3.997 4.170 -0.383 0.000 0.294 77 I C -0.218 175.580 176.117 -0.531 0.000 1.289 77 I CA 1.177 62.150 61.300 -0.544 0.000 1.325 77 I CB -0.428 37.185 38.000 -0.645 0.000 1.039 77 I HN 0.322 8.182 8.210 -0.583 0.000 0.474 78 Y N -0.559 119.683 120.300 -0.096 0.000 2.462 78 Y HA 0.001 4.506 4.550 -0.074 0.000 0.261 78 Y C 0.871 176.764 175.900 -0.011 0.000 1.146 78 Y CA -0.485 57.577 58.100 -0.062 0.000 1.283 78 Y CB 0.357 38.775 38.460 -0.070 0.000 1.090 78 Y HN -0.348 7.741 8.280 -0.207 0.066 0.526 79 G N -2.571 106.283 108.800 0.089 0.000 2.176 79 G HA2 -0.420 3.579 3.960 0.065 0.000 0.253 79 G HA3 -0.420 3.565 3.960 0.042 0.000 0.253 79 G C -1.005 173.954 174.900 0.099 0.000 0.979 79 G CA 0.090 45.233 45.100 0.072 0.000 0.641 79 G HN -0.073 8.243 8.290 0.044 0.000 0.530 80 K N -2.838 117.654 120.400 0.154 0.000 2.575 80 K HA 0.236 4.626 4.320 0.117 0.000 0.279 80 K C -2.475 174.258 176.600 0.222 0.000 0.969 80 K CA -1.879 54.497 56.287 0.148 0.000 0.868 80 K CB 1.667 34.240 32.500 0.121 0.000 1.457 80 K HN -0.385 7.918 8.250 0.204 0.069 0.426 81 Q N 0.633 120.535 119.800 0.171 0.000 2.364 81 Q HA 0.136 4.786 4.340 0.245 -0.163 0.267 81 Q C -0.326 175.793 176.000 0.199 0.000 0.999 81 Q CA 1.038 56.946 55.803 0.175 0.000 0.886 81 Q CB 0.670 29.448 28.738 0.067 0.000 1.243 81 Q HN 0.141 8.486 8.270 0.125 0.000 0.415 82 F N 0.966 120.956 119.950 0.067 0.000 2.594 82 F HA 0.500 5.009 4.527 -0.031 0.000 0.335 82 F C -1.397 174.392 175.800 -0.020 0.000 1.058 82 F CA -2.322 55.676 58.000 -0.003 0.000 0.981 82 F CB 2.366 41.335 39.000 -0.051 0.000 1.289 82 F HN 0.236 8.531 8.300 -0.008 0.000 0.490 83 E N -1.008 119.242 120.200 0.082 0.000 2.390 83 E HA -0.222 4.218 4.350 -0.060 -0.126 0.261 83 E C -0.036 176.523 176.600 -0.068 0.000 1.076 83 E CA 0.223 56.613 56.400 -0.018 0.000 0.905 83 E CB 0.606 30.316 29.700 0.017 0.000 0.984 83 E HN 0.044 8.519 8.360 0.192 0.000 0.427 84 D N 2.099 122.447 120.400 -0.086 0.000 2.400 84 D HA -0.061 4.529 4.640 -0.084 0.000 0.238 84 D C 0.143 176.436 176.300 -0.012 0.000 1.157 84 D CA 1.232 55.194 54.000 -0.062 0.000 0.889 84 D CB 0.544 41.309 40.800 -0.059 0.000 1.199 84 D HN -0.060 8.575 8.370 -0.084 -0.315 0.436 85 E N 2.439 122.650 120.200 0.019 0.000 2.795 85 E HA 0.225 4.558 4.350 -0.029 0.000 0.226 85 E C -1.247 175.340 176.600 -0.022 0.000 1.088 85 E CA -0.973 55.440 56.400 0.023 0.000 0.812 85 E CB 0.445 30.226 29.700 0.134 0.000 1.328 85 E HN -0.023 8.358 8.360 0.034 0.000 0.410 86 L N 0.612 121.739 121.223 -0.160 0.000 2.343 86 L HA 0.223 4.553 4.340 -0.018 0.000 0.275 86 L C -0.399 176.214 176.870 -0.428 0.000 1.056 86 L CA -0.367 54.386 54.840 -0.145 0.000 0.804 86 L CB 1.119 43.136 42.059 -0.070 0.000 1.203 86 L HN -0.053 8.074 8.230 -0.171 0.000 0.440 87 H N 2.494 121.593 119.070 0.047 0.000 2.934 87 H HA 0.287 4.879 4.556 0.059 0.000 0.340 87 H C -1.439 173.898 175.328 0.014 0.000 1.008 87 H CA -1.732 54.348 56.048 0.053 0.000 1.317 87 H CB 1.378 31.208 29.762 0.113 0.000 1.670 87 H HN 0.072 8.405 8.280 0.089 0.000 0.516 88 P HA -0.249 4.202 4.420 0.053 0.000 0.217 88 P C -0.603 176.726 177.300 0.049 0.000 1.148 88 P CA 1.894 65.033 63.100 0.065 0.000 0.828 88 P CB 0.473 32.205 31.700 0.053 0.000 0.783 89 D N -5.547 114.891 120.400 0.064 0.000 2.340 89 D HA -0.103 4.531 4.640 -0.009 0.000 0.220 89 D C -0.491 175.757 176.300 -0.088 0.000 1.039 89 D CA -0.066 53.933 54.000 -0.002 0.000 0.866 89 D CB -0.740 40.064 40.800 0.008 0.000 0.913 89 D HN 0.340 8.761 8.370 0.118 0.020 0.523 90 L N 1.307 122.476 121.223 -0.091 0.000 2.295 90 L HA 0.169 4.365 4.340 -0.240 0.000 0.281 90 L C -1.147 175.608 176.870 -0.191 0.000 1.018 90 L CA -0.456 54.267 54.840 -0.194 0.000 0.841 90 L CB 0.236 42.160 42.059 -0.225 0.000 1.218 90 L HN -0.615 7.459 8.230 -0.008 0.151 0.424 91 K N 0.637 120.917 120.400 -0.201 0.000 2.350 91 K HA 0.229 4.447 4.320 -0.169 0.000 0.241 91 K C -0.597 175.856 176.600 -0.246 0.000 0.994 91 K CA -2.178 54.006 56.287 -0.171 0.000 0.839 91 K CB 2.712 35.185 32.500 -0.045 0.000 1.244 91 K HN 0.079 8.218 8.250 -0.186 0.000 0.443 92 F N 2.071 121.991 119.950 -0.050 0.000 2.626 92 F HA 0.152 4.633 4.527 -0.077 0.000 0.353 92 F C 0.427 176.178 175.800 -0.080 0.000 1.230 92 F CA -0.370 57.580 58.000 -0.082 0.000 1.298 92 F CB -1.811 37.110 39.000 -0.132 0.000 1.670 92 F HN 0.508 9.236 8.300 0.135 -0.346 0.633 93 T N -0.958 113.623 114.554 0.045 0.000 3.081 93 T HA 0.038 4.412 4.350 0.040 0.000 0.250 93 T C -0.075 174.642 174.700 0.029 0.000 1.100 93 T CA 0.418 62.534 62.100 0.027 0.000 1.038 93 T CB 0.539 69.403 68.868 -0.007 0.000 0.962 93 T HN -0.235 7.977 8.240 -0.008 0.023 0.516 94 G N -0.410 108.411 108.800 0.035 0.000 2.430 94 G HA2 -0.083 3.884 3.960 0.011 0.000 0.300 94 G HA3 -0.083 3.896 3.960 0.031 0.000 0.300 94 G C -2.958 171.956 174.900 0.023 0.000 1.330 94 G CA -0.444 44.671 45.100 0.024 0.000 0.813 94 G HN -0.956 7.323 8.290 0.048 0.040 0.487 95 A N -1.205 121.620 122.820 0.008 0.000 2.448 95 A HA -0.250 4.213 4.320 -0.001 -0.144 0.239 95 A C 0.994 178.556 177.584 -0.036 0.000 1.080 95 A CA 0.960 52.992 52.037 -0.008 0.000 0.779 95 A CB -0.175 18.817 19.000 -0.013 0.000 1.026 95 A HN 0.077 8.232 8.150 0.008 0.000 0.499 96 G N -0.357 108.406 108.800 -0.060 0.000 2.175 96 G HA2 -0.447 3.458 3.960 -0.091 0.000 0.244 96 G HA3 -0.447 3.449 3.960 -0.107 0.000 0.244 96 G C -0.794 174.015 174.900 -0.152 0.000 0.982 96 G CA -0.182 44.858 45.100 -0.099 0.000 0.641 96 G HN 0.321 8.466 8.290 -0.058 0.110 0.527 97 I N 0.760 121.250 120.570 -0.134 0.000 2.395 97 I HA -0.034 3.970 4.170 -0.276 0.000 0.289 97 I C -1.433 174.480 176.117 -0.341 0.000 1.023 97 I CA 0.243 61.412 61.300 -0.217 0.000 1.350 97 I CB 0.771 38.699 38.000 -0.120 0.000 1.409 97 I HN -0.391 7.732 8.210 -0.076 0.041 0.507 98 L N 8.461 129.342 121.223 -0.570 0.000 2.264 98 L HA 0.743 4.874 4.340 -0.651 -0.182 0.289 98 L C -2.223 174.081 176.870 -0.943 0.000 1.044 98 L CA -1.441 52.908 54.840 -0.818 0.000 0.807 98 L CB 2.364 43.749 42.059 -1.124 0.000 1.192 98 L HN 0.026 7.776 8.230 -0.629 0.102 0.425 99 A N 5.541 127.871 122.820 -0.816 0.000 2.593 99 A HA 0.882 5.267 4.320 -0.129 -0.142 0.290 99 A C -2.132 175.384 177.584 -0.113 0.000 1.126 99 A CA -1.533 50.224 52.037 -0.465 0.000 0.695 99 A CB 3.877 22.549 19.000 -0.547 0.000 1.290 99 A HN 0.706 8.358 8.150 -0.830 0.000 0.414 100 M N -0.489 119.280 119.600 0.281 0.000 2.188 100 M HA 0.258 4.996 4.480 0.429 0.000 0.357 100 M C -0.542 176.124 176.300 0.610 0.000 1.204 100 M CA -2.867 52.668 55.300 0.392 0.000 1.095 100 M CB 0.039 32.766 32.600 0.212 0.000 1.604 100 M HN -0.191 8.290 8.290 0.317 0.000 0.464 101 A N 2.487 125.653 122.820 0.576 0.000 2.366 101 A HA -0.003 4.645 4.320 0.547 0.000 0.249 101 A C -0.981 176.812 177.584 0.349 0.000 1.084 101 A CA 0.114 52.439 52.037 0.481 0.000 0.794 101 A CB 1.160 20.346 19.000 0.310 0.000 1.034 101 A HN -0.069 8.392 8.150 0.519 0.000 0.491 102 N N -1.930 116.947 118.700 0.295 0.000 3.364 102 N HA 0.032 4.844 4.740 0.120 0.000 0.294 102 N C -1.797 173.781 175.510 0.114 0.000 1.562 102 N CA -0.553 52.584 53.050 0.144 0.000 0.862 102 N CB 1.746 40.259 38.487 0.044 0.000 1.691 102 N HN -0.140 8.445 8.380 0.341 0.000 0.572 103 A N -1.391 121.462 122.820 0.056 0.000 2.959 103 A HA 0.363 4.722 4.320 0.065 0.000 0.280 103 A C -1.091 176.505 177.584 0.020 0.000 0.953 103 A CA -0.476 51.591 52.037 0.049 0.000 1.047 103 A CB 0.268 19.297 19.000 0.048 0.000 1.147 103 A HN 0.243 8.411 8.150 0.031 0.000 0.489 104 G N 0.143 108.941 108.800 -0.003 0.000 2.462 104 G HA2 -0.172 3.781 3.960 -0.010 0.000 0.685 104 G HA3 -0.172 3.773 3.960 -0.024 0.000 0.685 104 G C -3.296 171.572 174.900 -0.052 0.000 1.295 104 G CA -0.505 44.581 45.100 -0.023 0.000 0.941 104 G HN -0.495 8.048 8.290 -0.009 -0.258 0.554 105 P HA -0.096 4.409 4.420 -0.077 -0.132 0.268 105 P C -1.401 175.865 177.300 -0.057 0.000 1.205 105 P CA 0.120 63.185 63.100 -0.058 0.000 0.771 105 P CB 0.371 32.048 31.700 -0.038 0.000 0.858 106 D N -1.936 118.416 120.400 -0.080 0.000 2.689 106 D HA -0.398 4.261 4.640 -0.124 -0.093 0.237 106 D C -0.763 175.483 176.300 -0.089 0.000 1.148 106 D CA 1.777 55.724 54.000 -0.089 0.000 0.656 106 D CB -1.570 39.201 40.800 -0.048 0.000 1.050 106 D HN 0.039 8.649 8.370 -0.090 -0.294 0.426 107 T N -8.411 106.077 114.554 -0.110 0.000 3.415 107 T HA 0.042 4.361 4.350 -0.052 0.000 0.282 107 T C -0.386 174.244 174.700 -0.117 0.000 1.007 107 T CA -1.358 60.698 62.100 -0.074 0.000 0.958 107 T CB 0.771 69.625 68.868 -0.023 0.000 1.171 107 T HN -0.454 7.712 8.240 -0.123 0.000 0.500 108 N N 2.658 121.166 118.700 -0.319 0.000 2.497 108 N HA 0.021 4.621 4.740 -0.232 0.000 0.268 108 N C -0.212 175.173 175.510 -0.209 0.000 1.171 108 N CA 1.731 54.501 53.050 -0.466 0.000 0.948 108 N CB 1.266 39.015 38.487 -1.230 0.000 1.069 108 N HN -0.749 7.382 8.380 -0.416 0.000 0.460 109 G N 2.219 111.057 108.800 0.063 0.000 2.851 109 G HA2 0.302 4.381 3.960 0.197 0.000 0.208 109 G HA3 0.302 4.425 3.960 0.271 0.000 0.208 109 G C -1.032 174.067 174.900 0.331 0.000 1.894 109 G CA 0.055 45.292 45.100 0.230 0.000 0.732 109 G HN 0.428 8.764 8.290 0.076 0.000 0.802 110 S N -0.953 114.954 115.700 0.345 0.000 2.589 110 S HA 0.024 4.786 4.470 0.486 0.000 0.235 110 S C 0.265 175.267 174.600 0.669 0.000 1.051 110 S CA -0.038 58.458 58.200 0.494 0.000 0.978 110 S CB 1.545 65.043 63.200 0.497 0.000 0.929 110 S HN 0.106 8.608 8.310 0.320 0.000 0.523 111 Q N 1.308 121.396 119.800 0.480 0.000 2.327 111 Q HA 0.293 5.029 4.340 0.418 -0.145 0.254 111 Q C -0.535 175.750 176.000 0.474 0.000 0.952 111 Q CA 0.478 56.531 55.803 0.417 0.000 0.884 111 Q CB 1.508 30.418 28.738 0.286 0.000 1.224 111 Q HN -0.480 8.018 8.270 0.380 0.000 0.422 112 F N -1.851 118.278 119.950 0.298 0.000 2.664 112 F HA 0.831 5.704 4.527 0.291 -0.172 0.317 112 F C -2.638 173.330 175.800 0.280 0.000 1.108 112 F CA -2.367 55.786 58.000 0.254 0.000 0.957 112 F CB 3.665 42.758 39.000 0.156 0.000 1.365 112 F HN 0.208 8.425 8.300 -0.137 0.000 0.475 113 F N -6.105 113.921 119.950 0.127 0.000 2.626 113 F HA 0.977 5.572 4.527 -0.134 -0.147 0.311 113 F C -2.522 173.279 175.800 0.002 0.000 1.088 113 F CA -2.298 55.668 58.000 -0.058 0.000 0.949 113 F CB 3.456 42.324 39.000 -0.220 0.000 1.322 113 F HN 0.524 8.875 8.300 0.085 0.000 0.461 114 V N 1.437 121.395 119.914 0.074 0.000 2.487 114 V HA 0.802 5.068 4.120 -0.161 -0.242 0.298 114 V C 0.199 176.276 176.094 -0.029 0.000 1.028 114 V CA -2.046 60.217 62.300 -0.061 0.000 0.860 114 V CB 2.824 34.606 31.823 -0.069 0.000 0.991 114 V HN 0.274 8.517 8.190 0.088 0.000 0.427 115 T N 4.006 118.549 114.554 -0.018 0.000 2.868 115 T HA 0.236 4.685 4.350 -0.033 -0.119 0.292 115 T C 0.542 175.219 174.700 -0.040 0.000 1.028 115 T CA -0.733 61.365 62.100 -0.004 0.000 1.059 115 T CB 1.391 70.300 68.868 0.068 0.000 0.991 115 T HN 0.284 8.495 8.240 -0.049 0.000 0.531 116 L N 0.521 121.727 121.223 -0.027 0.000 2.766 116 L HA 0.314 4.633 4.340 -0.034 0.000 0.242 116 L C -0.595 176.290 176.870 0.024 0.000 1.136 116 L CA -0.371 54.461 54.840 -0.015 0.000 0.933 116 L CB 0.723 42.772 42.059 -0.018 0.000 1.241 116 L HN 0.159 8.379 8.230 -0.017 0.000 0.522 117 A N -2.492 120.357 122.820 0.049 0.000 2.483 117 A HA 0.293 4.642 4.320 0.049 0.000 0.294 117 A C -3.107 174.514 177.584 0.062 0.000 1.077 117 A CA -1.103 50.974 52.037 0.066 0.000 0.633 117 A CB -0.170 18.893 19.000 0.104 0.000 1.318 117 A HN -0.756 7.422 8.150 0.047 0.000 0.455 118 P HA -0.033 4.583 4.420 0.038 -0.173 0.268 118 P C -1.029 176.223 177.300 -0.081 0.000 1.205 118 P CA 0.190 63.310 63.100 0.033 0.000 0.771 118 P CB 0.242 31.979 31.700 0.062 0.000 0.858 119 T N 0.068 114.446 114.554 -0.293 0.000 3.839 119 T HA 0.194 3.485 4.350 -1.765 0.000 0.230 119 T C 0.891 174.993 174.700 -0.997 0.000 1.095 119 T CA -0.859 60.576 62.100 -1.108 0.000 1.470 119 T CB 1.009 69.315 68.868 -0.936 0.000 0.881 119 T HN 0.060 8.221 8.240 -0.133 0.000 0.637 120 Q N 2.303 121.868 119.800 -0.392 0.000 2.364 120 Q HA -0.118 4.403 4.340 0.035 -0.160 0.207 120 Q C 1.570 177.578 176.000 0.014 0.000 0.970 120 Q CA 3.004 58.778 55.803 -0.049 0.000 0.888 120 Q CB -0.274 28.518 28.738 0.089 0.000 0.951 120 Q HN 0.578 8.717 8.270 -0.218 0.000 0.469 121 W N -2.455 118.875 121.300 0.049 0.000 2.538 121 W HA -0.161 4.526 4.660 0.045 0.000 0.254 121 W C -0.091 176.463 176.519 0.058 0.000 1.249 121 W CA 1.444 58.807 57.345 0.030 0.000 1.253 121 W CB -1.045 28.398 29.460 -0.030 0.000 1.130 121 W HN 0.067 8.257 8.180 0.062 0.028 0.618 122 L N -1.962 119.057 121.223 -0.339 0.000 2.558 122 L HA 0.101 4.491 4.340 0.084 0.000 0.225 122 L C -0.168 176.860 176.870 0.265 0.000 1.128 122 L CA -0.207 54.559 54.840 -0.125 0.000 0.868 122 L CB -0.642 40.991 42.059 -0.711 0.000 1.006 122 L HN -0.470 7.298 8.230 -0.698 0.043 0.454 123 D N 0.165 120.750 120.400 0.308 0.000 2.533 123 D HA -0.127 4.795 4.640 0.470 0.000 0.236 123 D C 0.999 177.441 176.300 0.237 0.000 1.137 123 D CA 2.355 56.562 54.000 0.346 0.000 0.867 123 D CB -0.242 40.683 40.800 0.209 0.000 1.170 123 D HN -0.714 7.617 8.370 0.202 0.160 0.474 124 G N 3.343 112.267 108.800 0.206 0.000 2.179 124 G HA2 -0.313 3.708 3.960 0.102 0.000 0.260 124 G HA3 -0.313 3.702 3.960 0.093 0.000 0.260 124 G C 0.112 175.073 174.900 0.103 0.000 0.977 124 G CA 1.041 46.214 45.100 0.123 0.000 0.641 124 G HN 0.497 8.917 8.290 0.216 0.000 0.533 125 K N -2.278 118.216 120.400 0.157 0.000 2.425 125 K HA 0.178 4.469 4.320 -0.048 0.000 0.201 125 K C -1.016 175.425 176.600 -0.264 0.000 1.128 125 K CA -0.450 55.831 56.287 -0.010 0.000 1.000 125 K CB 2.230 34.751 32.500 0.035 0.000 0.961 125 K HN -0.450 7.907 8.250 0.272 0.056 0.555 126 H N -2.286 116.945 119.070 0.267 0.000 2.667 126 H HA 0.291 4.988 4.556 0.236 0.000 0.353 126 H C -0.993 174.497 175.328 0.270 0.000 1.072 126 H CA -0.969 55.269 56.048 0.316 0.000 1.214 126 H CB 3.071 33.145 29.762 0.520 0.000 1.600 126 H HN -0.760 7.769 8.280 0.416 0.000 0.527 127 T N 5.350 120.056 114.554 0.253 0.000 2.817 127 T HA -0.099 4.344 4.350 0.154 0.000 0.295 127 T C -0.499 174.335 174.700 0.223 0.000 0.958 127 T CA 1.855 64.071 62.100 0.193 0.000 1.157 127 T CB 0.036 68.984 68.868 0.133 0.000 0.898 127 T HN 0.442 8.803 8.240 0.202 0.000 0.536 128 I N 6.293 126.915 120.570 0.086 0.000 2.371 128 I HA -0.068 4.151 4.170 -0.152 -0.140 0.290 128 I C -0.320 175.853 176.117 0.094 0.000 1.028 128 I CA 0.123 61.379 61.300 -0.073 0.000 1.345 128 I CB 0.728 38.545 38.000 -0.305 0.000 1.407 128 I HN 0.305 8.551 8.210 0.061 0.000 0.501 129 F N 2.107 121.887 119.950 -0.283 0.000 2.899 129 F HA 0.461 4.918 4.527 -0.116 0.000 0.337 129 F C -2.019 173.324 175.800 -0.761 0.000 1.129 129 F CA -1.502 56.303 58.000 -0.326 0.000 1.128 129 F CB 2.170 41.012 39.000 -0.263 0.000 1.154 129 F HN 0.473 8.475 8.300 -0.497 0.000 0.531 130 G N -0.846 107.076 108.800 -1.464 0.000 2.340 130 G HA2 0.404 3.652 3.960 -1.296 0.000 0.299 130 G HA3 0.404 2.847 3.960 -2.566 -0.023 0.299 130 G C -3.117 171.031 174.900 -1.252 0.000 1.291 130 G CA 0.775 44.831 45.100 -1.740 0.000 0.841 130 G HN -0.836 6.704 8.290 -1.250 0.000 0.500 131 R N -4.309 115.709 120.500 -0.804 0.000 2.733 131 R HA 0.758 4.964 4.340 -0.456 -0.139 0.272 131 R C -1.911 174.199 176.300 -0.318 0.000 1.029 131 R CA -1.215 54.616 56.100 -0.448 0.000 0.888 131 R CB 3.760 33.918 30.300 -0.237 0.000 1.251 131 R HN 0.197 8.032 8.270 -0.726 0.000 0.464 132 V N -0.249 119.531 119.914 -0.224 0.000 2.521 132 V HA -0.096 4.053 4.120 -0.174 -0.134 0.286 132 V C -0.073 175.952 176.094 -0.115 0.000 1.034 132 V CA 2.057 64.261 62.300 -0.160 0.000 1.045 132 V CB -0.319 31.432 31.823 -0.120 0.000 0.974 132 V HN 0.024 8.088 8.190 -0.209 0.000 0.480 133 C N 9.215 128.452 119.300 -0.105 0.000 2.513 133 C HA 0.047 4.475 4.460 -0.055 0.000 0.292 133 C C -0.153 174.813 174.990 -0.040 0.000 1.359 133 C CA -0.401 58.578 59.018 -0.065 0.000 1.778 133 C CB 0.501 28.205 27.740 -0.059 0.000 2.180 133 C HN 0.563 8.719 8.230 -0.124 0.000 0.509 134 Q N -1.262 118.515 119.800 -0.038 0.000 2.372 134 Q HA 0.189 4.523 4.340 -0.010 0.000 0.273 134 Q C -1.035 174.958 176.000 -0.012 0.000 1.078 134 Q CA -0.712 55.085 55.803 -0.011 0.000 0.806 134 Q CB 3.225 31.974 28.738 0.019 0.000 1.332 134 Q HN -0.618 7.620 8.270 -0.055 0.000 0.435 135 G N 1.764 110.561 108.800 -0.006 0.000 2.148 135 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.203 135 G HA3 -0.276 3.686 3.960 0.004 0.000 0.203 135 G C 0.150 175.036 174.900 -0.022 0.000 0.993 135 G CA 0.721 45.818 45.100 -0.005 0.000 0.661 135 G HN 0.475 8.762 8.290 -0.004 0.000 0.518 136 I N 0.552 121.104 120.570 -0.029 0.000 2.361 136 I HA -0.308 3.832 4.170 -0.049 0.000 0.251 136 I C 0.944 177.042 176.117 -0.032 0.000 1.133 136 I CA 2.265 63.542 61.300 -0.038 0.000 1.413 136 I CB -0.085 37.893 38.000 -0.037 0.000 1.073 136 I HN -0.080 8.115 8.210 -0.026 0.000 0.424 137 G N -2.425 106.362 108.800 -0.021 0.000 2.442 137 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.219 137 G HA3 -0.304 3.645 3.960 -0.018 0.000 0.219 137 G C 1.286 176.174 174.900 -0.021 0.000 1.141 137 G CA 2.194 47.284 45.100 -0.017 0.000 0.763 137 G HN 0.284 8.551 8.290 -0.016 0.013 0.554 138 M N 1.775 121.363 119.600 -0.020 0.000 2.156 138 M HA -0.316 4.153 4.480 -0.019 0.000 0.264 138 M C 1.663 177.932 176.300 -0.052 0.000 1.067 138 M CA 3.326 58.611 55.300 -0.024 0.000 1.131 138 M CB 0.056 32.652 32.600 -0.007 0.000 1.368 138 M HN -0.736 7.457 8.290 -0.016 0.088 0.416 139 V N 0.557 120.431 119.914 -0.066 0.000 2.332 139 V HA -0.654 3.379 4.120 -0.146 0.000 0.248 139 V C 1.844 177.880 176.094 -0.096 0.000 1.055 139 V CA 4.938 67.174 62.300 -0.107 0.000 1.038 139 V CB -0.609 31.152 31.823 -0.104 0.000 0.651 139 V HN -0.205 7.952 8.190 -0.055 0.000 0.450 140 N N -1.270 117.392 118.700 -0.063 0.000 2.104 140 N HA -0.322 4.388 4.740 -0.050 0.000 0.190 140 N C 1.854 177.336 175.510 -0.047 0.000 1.024 140 N CA 3.034 56.055 53.050 -0.048 0.000 0.853 140 N CB -0.349 38.120 38.487 -0.030 0.000 1.008 140 N HN -0.030 8.318 8.380 -0.054 0.000 0.424 141 R N -1.041 119.433 120.500 -0.043 0.000 2.075 141 R HA -0.204 4.119 4.340 -0.029 0.000 0.232 141 R C 2.773 179.043 176.300 -0.051 0.000 1.126 141 R CA 2.778 58.856 56.100 -0.036 0.000 0.963 141 R CB 0.181 30.466 30.300 -0.024 0.000 0.858 141 R HN -0.687 7.480 8.270 -0.041 0.079 0.435 142 V N 0.542 120.409 119.914 -0.079 0.000 2.392 142 V HA -0.299 3.771 4.120 -0.084 0.000 0.249 142 V C 2.439 178.460 176.094 -0.121 0.000 1.059 142 V CA 3.734 65.965 62.300 -0.114 0.000 1.051 142 V CB -0.781 30.921 31.823 -0.202 0.000 0.658 142 V HN 0.286 8.425 8.190 -0.084 0.000 0.455 143 G N -1.910 106.820 108.800 -0.116 0.000 2.498 143 G HA2 -0.251 3.659 3.960 -0.083 0.000 0.219 143 G HA3 -0.251 3.638 3.960 -0.118 0.000 0.219 143 G C 0.453 175.321 174.900 -0.053 0.000 1.119 143 G CA 1.940 46.983 45.100 -0.094 0.000 0.766 143 G HN -0.159 8.055 8.290 -0.113 0.008 0.552 144 M N -2.190 117.385 119.600 -0.042 0.000 2.428 144 M HA 0.162 4.631 4.480 -0.018 0.000 0.239 144 M C 0.329 176.617 176.300 -0.020 0.000 1.121 144 M CA -2.031 53.255 55.300 -0.024 0.000 1.019 144 M CB -0.494 32.095 32.600 -0.018 0.000 1.485 144 M HN -0.591 7.506 8.290 -0.047 0.164 0.484 145 V N -3.613 116.285 119.914 -0.026 0.000 2.872 145 V HA -0.098 4.016 4.120 -0.010 0.000 0.307 145 V C -0.865 175.224 176.094 -0.008 0.000 1.072 145 V CA -0.953 61.338 62.300 -0.015 0.000 1.148 145 V CB 0.606 32.421 31.823 -0.014 0.000 0.954 145 V HN -0.750 7.372 8.190 -0.038 0.045 0.490 146 E N 4.028 124.228 120.200 -0.001 0.000 2.384 146 E HA -0.112 4.238 4.350 0.000 0.000 0.266 146 E C -0.490 176.113 176.600 0.005 0.000 1.012 146 E CA 0.783 57.184 56.400 0.002 0.000 0.901 146 E CB 0.644 30.346 29.700 0.004 0.000 0.967 146 E HN 0.059 8.420 8.360 0.000 0.000 0.435 147 T N 0.434 114.991 114.554 0.005 0.000 2.916 147 T HA 0.491 4.995 4.350 0.012 -0.146 0.292 147 T C -0.438 174.268 174.700 0.010 0.000 1.055 147 T CA -2.656 59.450 62.100 0.009 0.000 1.009 147 T CB 3.729 72.601 68.868 0.006 0.000 1.118 147 T HN -0.176 8.066 8.240 0.004 0.000 0.497 148 N N 0.635 119.343 118.700 0.014 0.000 2.374 148 N HA 0.035 4.781 4.740 0.010 0.000 0.284 148 N C 1.373 176.890 175.510 0.012 0.000 1.280 148 N CA -0.996 52.062 53.050 0.013 0.000 0.963 148 N CB 0.441 38.937 38.487 0.016 0.000 1.141 148 N HN 0.224 8.614 8.380 0.017 0.000 0.565 149 S N -3.141 112.565 115.700 0.010 0.000 2.507 149 S HA -0.150 4.322 4.470 0.005 0.000 0.235 149 S C 0.263 174.870 174.600 0.011 0.000 0.988 149 S CA 2.212 60.416 58.200 0.008 0.000 0.944 149 S CB -0.255 62.948 63.200 0.005 0.000 0.762 149 S HN 0.245 8.561 8.310 0.010 0.000 0.526 150 Q N -0.343 119.467 119.800 0.018 0.000 2.247 150 Q HA 0.166 4.520 4.340 0.023 0.000 0.204 150 Q C -0.976 175.042 176.000 0.030 0.000 0.872 150 Q CA -0.792 55.026 55.803 0.026 0.000 0.951 150 Q CB 0.178 28.935 28.738 0.032 0.000 1.099 150 Q HN -0.509 8.011 8.270 0.019 -0.238 0.501 151 D N -4.520 115.893 120.400 0.022 0.000 3.041 151 D HA -0.426 4.222 4.640 0.014 0.000 0.220 151 D C -1.911 174.400 176.300 0.017 0.000 1.157 151 D CA 1.909 55.919 54.000 0.017 0.000 0.876 151 D CB -1.823 38.988 40.800 0.019 0.000 1.107 151 D HN -0.160 8.072 8.370 0.018 0.148 0.422 152 R N 0.086 120.604 120.500 0.030 0.000 2.297 152 R HA 0.589 5.120 4.340 0.044 -0.165 0.308 152 R C -2.354 173.965 176.300 0.032 0.000 1.029 152 R CA -2.198 53.927 56.100 0.042 0.000 0.929 152 R CB 1.733 32.068 30.300 0.057 0.000 1.046 152 R HN -0.638 7.895 8.270 0.031 -0.244 0.461 153 P HA -0.114 4.482 4.420 0.020 -0.164 0.265 153 P C -0.059 177.260 177.300 0.032 0.000 1.193 153 P CA 0.327 63.446 63.100 0.030 0.000 0.765 153 P CB 0.341 32.066 31.700 0.042 0.000 0.823 154 V N -1.058 118.871 119.914 0.024 0.000 2.667 154 V HA -0.157 3.977 4.120 0.024 0.000 0.252 154 V C 0.041 176.150 176.094 0.025 0.000 1.065 154 V CA 1.772 64.085 62.300 0.022 0.000 1.083 154 V CB -0.061 31.772 31.823 0.016 0.000 0.692 154 V HN 0.036 8.238 8.190 0.019 0.000 0.468 155 D N 1.274 121.690 120.400 0.027 0.000 2.278 155 D HA 0.148 4.806 4.640 0.030 0.000 0.245 155 D C -1.057 175.269 176.300 0.043 0.000 1.052 155 D CA -0.490 53.529 54.000 0.031 0.000 0.834 155 D CB 1.600 42.416 40.800 0.027 0.000 1.194 155 D HN -0.219 8.166 8.370 0.025 0.000 0.481 156 D N 2.819 123.248 120.400 0.048 0.000 2.488 156 D HA -0.052 4.630 4.640 0.070 0.000 0.238 156 D C -0.856 175.493 176.300 0.081 0.000 1.138 156 D CA 0.984 55.022 54.000 0.063 0.000 0.873 156 D CB 0.517 41.349 40.800 0.055 0.000 1.183 156 D HN 0.226 8.621 8.370 0.042 0.000 0.458 157 V N 4.349 124.336 119.914 0.122 0.000 2.294 157 V HA 0.183 4.386 4.120 0.138 0.000 0.272 157 V C -0.928 175.294 176.094 0.214 0.000 1.027 157 V CA -1.134 61.273 62.300 0.177 0.000 0.823 157 V CB -0.609 31.345 31.823 0.217 0.000 1.030 157 V HN 0.454 8.724 8.190 0.132 0.000 0.457 158 K N 6.938 127.425 120.400 0.144 0.000 2.118 158 K HA 0.448 4.938 4.320 0.047 -0.142 0.267 158 K C -0.780 175.877 176.600 0.094 0.000 0.991 158 K CA -1.328 55.011 56.287 0.086 0.000 0.916 158 K CB 2.282 34.821 32.500 0.065 0.000 1.041 158 K HN -0.257 8.070 8.250 0.128 0.000 0.455 159 I N 3.691 124.262 120.570 0.002 0.000 2.294 159 I HA -0.045 4.180 4.170 0.092 0.000 0.295 159 I C 0.380 176.537 176.117 0.067 0.000 1.098 159 I CA 0.425 61.746 61.300 0.035 0.000 1.277 159 I CB -0.826 37.151 38.000 -0.038 0.000 1.434 159 I HN 0.174 8.343 8.210 -0.069 0.000 0.498 160 I N 7.971 128.596 120.570 0.092 0.000 2.233 160 I HA -0.242 3.973 4.170 0.074 0.000 0.243 160 I C 0.151 176.335 176.117 0.112 0.000 1.093 160 I CA 3.180 64.534 61.300 0.090 0.000 1.380 160 I CB 0.274 38.328 38.000 0.092 0.000 1.067 160 I HN 0.325 8.597 8.210 0.104 0.000 0.413 161 K N -5.930 114.560 120.400 0.150 0.000 2.527 161 K HA 0.463 5.093 4.320 0.188 -0.198 0.260 161 K C -2.480 174.240 176.600 0.200 0.000 0.937 161 K CA -1.391 55.022 56.287 0.210 0.000 0.826 161 K CB 4.465 37.142 32.500 0.294 0.000 1.359 161 K HN -0.821 7.519 8.250 0.149 0.000 0.434 162 A N 0.927 123.876 122.820 0.215 0.000 2.449 162 A HA 1.124 5.610 4.320 -0.113 -0.234 0.302 162 A C -2.326 175.365 177.584 0.178 0.000 1.048 162 A CA -1.720 50.354 52.037 0.062 0.000 0.708 162 A CB 3.871 22.917 19.000 0.076 0.000 1.274 162 A HN 0.264 8.834 8.150 0.249 -0.271 0.410 163 Y N -4.276 116.105 120.300 0.135 0.000 2.604 163 Y HA 0.494 5.118 4.550 0.125 0.000 0.331 163 Y C -3.342 172.685 175.900 0.212 0.000 1.158 163 Y CA -2.610 55.581 58.100 0.151 0.000 1.056 163 Y CB 0.773 39.316 38.460 0.138 0.000 1.330 163 Y HN -0.114 7.903 8.280 -0.437 0.000 0.457 164 P HA 0.308 5.008 4.420 0.187 -0.168 0.276 164 P C -0.269 177.299 177.300 0.446 0.000 1.261 164 P CA -1.148 62.132 63.100 0.300 0.000 0.800 164 P CB 1.204 33.070 31.700 0.276 0.000 1.066 165 S N 1.011 116.937 115.700 0.377 0.000 2.561 165 S HA -0.214 4.542 4.470 0.476 0.000 0.294 165 S C 0.456 175.209 174.600 0.255 0.000 1.294 165 S CA 1.384 59.801 58.200 0.361 0.000 1.055 165 S CB 0.415 63.752 63.200 0.229 0.000 0.819 165 S HN -0.009 8.464 8.310 0.272 0.000 0.503 166 G N 0.000 108.922 108.800 0.203 0.000 5.446 166 G HA2 0.000 nan 3.960 nan 0.000 0.244 166 G HA3 0.000 4.076 3.960 0.194 0.000 0.244 166 G CA 0.000 45.194 45.100 0.157 0.000 0.502 166 G HN 0.000 8.403 8.290 0.188 0.000 0.925