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 3n1m_1_B DATA FIRST_RESID 39 DATA SEQUENCE RPPRKLVPLA YKQFSPNVPE KTLGASGRYE GKIARSSERF KELTPNYNPD DATA SEQUENCE IIFKDEENTG ADRLMTQRCK DRLNSLAISV MNQWPGVKLR VTEGWDEDGH DATA SEQUENCE HSEESLHYEG RAVDITTSDR DRNKYGLLAR LAVEAGFDWV YYESKAHVHC DATA SEQUENCE SVKSE 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 39 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 39 R C 0.000 176.277 176.300 -0.039 0.000 0.893 39 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 39 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 40 P HA 0.334 4.726 4.420 -0.046 0.000 0.274 40 P C -2.055 175.197 177.300 -0.080 0.000 1.246 40 P CA -1.112 61.957 63.100 -0.051 0.000 0.795 40 P CB -0.189 31.486 31.700 -0.041 0.000 1.006 41 P HA -0.177 4.193 4.420 -0.209 -0.075 0.265 41 P C -0.852 176.368 177.300 -0.133 0.000 1.187 41 P CA 0.411 63.412 63.100 -0.165 0.000 0.766 41 P CB 0.428 32.019 31.700 -0.182 0.000 0.820 42 R N 2.513 122.918 120.500 -0.158 0.000 2.532 42 R HA 0.119 4.409 4.340 -0.085 0.000 0.272 42 R C -0.375 175.867 176.300 -0.097 0.000 1.032 42 R CA -0.914 55.120 56.100 -0.111 0.000 1.089 42 R CB 1.309 31.542 30.300 -0.111 0.000 1.098 42 R HN -0.040 8.408 8.270 -0.208 -0.303 0.526 43 K N 2.316 122.679 120.400 -0.061 0.000 2.285 43 K HA 0.003 4.297 4.320 -0.043 0.000 0.286 43 K C -0.855 175.724 176.600 -0.035 0.000 1.072 43 K CA -0.093 56.169 56.287 -0.041 0.000 0.913 43 K CB 0.071 32.556 32.500 -0.025 0.000 1.067 43 K HN 0.102 8.321 8.250 -0.052 0.000 0.479 44 L N 3.383 124.589 121.223 -0.029 0.000 2.341 44 L HA 0.350 4.679 4.340 -0.018 0.000 0.267 44 L C -0.426 176.449 176.870 0.008 0.000 1.009 44 L CA -1.334 53.496 54.840 -0.016 0.000 0.819 44 L CB 2.555 44.600 42.059 -0.024 0.000 1.323 44 L HN 0.224 8.439 8.230 -0.025 0.000 0.425 45 V N 3.046 122.968 119.914 0.015 0.000 2.333 45 V HA 0.388 4.526 4.120 0.029 0.000 0.274 45 V C -1.826 174.293 176.094 0.042 0.000 1.028 45 V CA -3.425 58.891 62.300 0.026 0.000 0.851 45 V CB 1.103 32.937 31.823 0.019 0.000 1.000 45 V HN 0.183 8.379 8.190 0.010 0.000 0.456 46 P HA 0.041 4.608 4.420 0.084 -0.097 0.274 46 P C -1.152 176.203 177.300 0.093 0.000 1.237 46 P CA -0.897 62.255 63.100 0.088 0.000 0.793 46 P CB 0.610 32.381 31.700 0.118 0.000 0.977 47 L N 0.550 121.839 121.223 0.110 0.000 2.426 47 L HA -0.162 4.372 4.340 0.089 -0.140 0.271 47 L C -0.057 176.958 176.870 0.241 0.000 1.169 47 L CA -0.004 54.919 54.840 0.139 0.000 0.836 47 L CB 0.497 42.639 42.059 0.137 0.000 1.112 47 L HN -0.283 8.006 8.230 0.098 0.000 0.465 48 A N 2.672 125.589 122.820 0.162 0.000 2.366 48 A HA 0.004 4.422 4.320 0.163 0.000 0.249 48 A C -0.902 176.749 177.584 0.113 0.000 1.084 48 A CA -0.490 51.631 52.037 0.140 0.000 0.794 48 A CB 0.937 19.965 19.000 0.047 0.000 1.034 48 A HN 0.064 8.615 8.150 0.097 -0.342 0.491 49 Y N 2.072 122.201 120.300 -0.285 0.000 2.805 49 Y HA -0.462 3.158 4.550 -1.550 0.000 0.331 49 Y C 0.393 176.117 175.900 -0.294 0.000 1.241 49 Y CA 0.902 58.562 58.100 -0.735 0.000 1.546 49 Y CB -0.181 37.907 38.460 -0.620 0.000 1.248 49 Y HN 0.057 8.351 8.280 0.025 0.000 0.559 50 K N 0.113 120.092 120.400 -0.702 0.000 3.547 50 K HA -0.517 3.762 4.320 -0.251 -0.110 0.309 50 K C -1.170 175.519 176.600 0.148 0.000 1.324 50 K CA 1.355 57.456 56.287 -0.311 0.000 0.988 50 K CB -2.745 29.496 32.500 -0.432 0.000 1.261 50 K HN 0.545 8.355 8.250 -0.734 0.000 0.444 51 Q N -1.069 118.763 119.800 0.053 0.000 2.373 51 Q HA -0.158 4.063 4.340 -0.197 0.000 0.255 51 Q C -1.744 174.336 176.000 0.133 0.000 0.980 51 Q CA 0.549 56.336 55.803 -0.025 0.000 0.882 51 Q CB 0.969 29.677 28.738 -0.049 0.000 1.249 51 Q HN -0.491 7.601 8.270 0.006 0.181 0.438 52 F N -1.831 118.123 119.950 0.007 0.000 2.599 52 F HA 1.167 5.739 4.527 -0.234 -0.185 0.311 52 F C -1.257 174.447 175.800 -0.160 0.000 1.076 52 F CA -2.965 54.910 58.000 -0.208 0.000 0.937 52 F CB 3.603 42.299 39.000 -0.507 0.000 1.282 52 F HN 0.118 7.867 8.300 -0.919 0.000 0.460 53 S N -0.016 115.627 115.700 -0.096 0.000 2.619 53 S HA 0.505 5.001 4.470 0.044 0.000 0.280 53 S C -2.416 172.237 174.600 0.088 0.000 1.150 53 S CA -3.835 54.369 58.200 0.006 0.000 0.978 53 S CB 2.408 65.602 63.200 -0.009 0.000 1.041 53 S HN 0.561 8.721 8.310 -0.250 0.000 0.485 54 P HA 0.111 4.616 4.420 0.142 0.000 0.271 54 P C -1.474 176.023 177.300 0.329 0.000 1.244 54 P CA -0.208 63.030 63.100 0.229 0.000 0.793 54 P CB 1.152 32.994 31.700 0.236 0.000 0.984 55 N N 0.819 119.638 118.700 0.198 0.000 3.259 55 N HA -0.063 4.825 4.740 0.054 -0.116 0.308 55 N C -1.273 174.460 175.510 0.371 0.000 1.334 55 N CA -0.593 52.546 53.050 0.149 0.000 1.202 55 N CB -0.953 37.505 38.487 -0.048 0.000 1.485 55 N HN 0.209 8.671 8.380 0.137 0.000 0.549 56 V N -3.288 116.976 119.914 0.583 0.000 3.159 56 V HA 0.673 4.995 4.120 0.336 0.000 0.308 56 V C -2.910 173.360 176.094 0.293 0.000 1.190 56 V CA -4.040 58.489 62.300 0.382 0.000 1.037 56 V CB 2.436 34.382 31.823 0.205 0.000 1.060 56 V HN -0.379 8.174 8.190 0.730 0.075 0.437 57 P HA 0.027 4.181 4.420 -0.444 0.000 0.269 57 P C 0.029 176.959 177.300 -0.616 0.000 1.209 57 P CA -0.318 62.586 63.100 -0.326 0.000 0.776 57 P CB 0.707 32.253 31.700 -0.256 0.000 0.876 58 E N 3.797 123.206 120.200 -1.319 0.000 2.097 58 E HA -0.455 2.386 4.350 -2.515 0.000 0.196 58 E C 1.092 177.248 176.600 -0.740 0.000 1.000 58 E CA 4.004 59.321 56.400 -1.806 0.000 0.804 58 E CB 0.025 28.480 29.700 -2.076 0.000 0.740 58 E HN 0.528 8.051 8.360 -1.396 0.000 0.454 59 K N -5.481 114.631 120.400 -0.481 0.000 2.444 59 K HA 0.093 4.492 4.320 -0.210 -0.205 0.193 59 K C 0.681 177.186 176.600 -0.160 0.000 1.024 59 K CA -0.370 55.770 56.287 -0.245 0.000 1.077 59 K CB -0.911 31.486 32.500 -0.171 0.000 0.833 59 K HN -0.083 7.873 8.250 -0.490 0.000 0.517 60 T N -1.698 112.753 114.554 -0.172 0.000 2.828 60 T HA -0.006 4.303 4.350 -0.069 0.000 0.290 60 T C 1.348 176.018 174.700 -0.049 0.000 1.019 60 T CA -0.917 61.132 62.100 -0.086 0.000 1.031 60 T CB 1.740 70.572 68.868 -0.060 0.000 1.001 60 T HN -0.598 7.451 8.240 -0.233 0.051 0.531 61 L N 0.378 121.590 121.223 -0.019 0.000 2.127 61 L HA -0.329 4.007 4.340 -0.005 0.000 0.211 61 L C 1.808 178.688 176.870 0.017 0.000 1.089 61 L CA 2.454 57.293 54.840 -0.002 0.000 0.757 61 L CB -0.583 41.478 42.059 0.004 0.000 0.899 61 L HN 0.306 8.526 8.230 -0.016 0.000 0.434 62 G N -5.367 103.451 108.800 0.030 0.000 2.650 62 G HA2 -0.141 3.852 3.960 0.056 0.000 0.214 62 G HA3 -0.141 3.860 3.960 0.069 0.000 0.214 62 G C -0.719 174.238 174.900 0.094 0.000 1.136 62 G CA 0.207 45.343 45.100 0.060 0.000 0.789 62 G HN -0.029 8.253 8.290 0.024 0.022 0.536 63 A N 1.281 124.144 122.820 0.071 0.000 3.245 63 A HA 0.452 5.017 4.320 0.215 -0.116 0.202 63 A C -0.516 177.114 177.584 0.078 0.000 1.796 63 A CA -0.712 51.398 52.037 0.121 0.000 1.861 63 A CB 1.066 20.084 19.000 0.029 0.000 1.445 63 A HN -0.367 7.640 8.150 0.026 0.159 0.438 64 S N -0.720 114.982 115.700 0.004 0.000 2.548 64 S HA 0.017 4.530 4.470 0.072 0.000 0.215 64 S C 0.083 174.678 174.600 -0.008 0.000 0.976 64 S CA 0.394 58.611 58.200 0.029 0.000 0.908 64 S CB 0.715 63.945 63.200 0.050 0.000 0.781 64 S HN -0.220 8.026 8.310 -0.106 0.000 0.519 65 G N 0.363 109.138 108.800 -0.043 0.000 2.782 65 G HA2 -0.458 3.558 3.960 -0.035 0.000 0.228 65 G HA3 -0.458 3.495 3.960 -0.012 0.000 0.228 65 G C -2.118 172.766 174.900 -0.026 0.000 1.372 65 G CA -0.578 44.504 45.100 -0.030 0.000 0.862 65 G HN -0.674 7.576 8.290 -0.068 0.000 0.547 66 R N -1.071 119.425 120.500 -0.006 0.000 2.679 66 R HA -0.012 4.338 4.340 0.016 0.000 0.269 66 R C -0.624 175.721 176.300 0.075 0.000 1.076 66 R CA -0.169 55.945 56.100 0.024 0.000 1.160 66 R CB 0.904 31.217 30.300 0.022 0.000 1.054 66 R HN 0.002 8.269 8.270 -0.006 0.000 0.507 67 Y N 2.917 123.202 120.300 -0.025 0.000 2.425 67 Y HA -0.113 4.551 4.550 0.012 -0.107 0.331 67 Y C -0.552 175.356 175.900 0.013 0.000 1.157 67 Y CA -0.174 57.928 58.100 0.004 0.000 1.372 67 Y CB 0.425 38.892 38.460 0.012 0.000 1.253 67 Y HN 0.408 8.831 8.280 0.239 0.000 0.536 68 E N 5.701 125.577 120.200 -0.539 0.000 2.526 68 E HA 0.176 4.340 4.350 -0.310 0.000 0.208 68 E C -0.987 175.239 176.600 -0.624 0.000 0.997 68 E CA -0.766 55.368 56.400 -0.444 0.000 0.961 68 E CB 1.255 30.828 29.700 -0.212 0.000 1.030 68 E HN 0.306 8.882 8.360 -0.508 -0.521 0.483 69 G N -1.178 106.834 108.800 -1.313 0.000 3.014 69 G HA2 -0.243 3.313 3.960 -0.674 0.000 0.683 69 G HA3 -0.243 3.498 3.960 -0.365 0.000 0.683 69 G C -1.529 173.239 174.900 -0.220 0.000 1.271 69 G CA -0.730 43.954 45.100 -0.693 0.000 0.843 69 G HN -0.747 6.226 8.290 -2.391 -0.118 0.612 70 K N 3.560 124.028 120.400 0.113 0.000 2.550 70 K HA -0.303 4.225 4.320 0.346 0.000 0.280 70 K C -0.538 176.176 176.600 0.189 0.000 0.987 70 K CA 1.410 57.826 56.287 0.215 0.000 1.048 70 K CB 0.728 33.279 32.500 0.084 0.000 0.879 70 K HN -0.144 8.252 8.250 0.243 0.000 0.491 71 I N 6.709 127.481 120.570 0.337 0.000 2.328 71 I HA 0.136 4.449 4.170 0.240 0.000 0.287 71 I C -1.674 174.752 176.117 0.516 0.000 1.012 71 I CA -0.862 60.657 61.300 0.365 0.000 1.195 71 I CB 0.994 39.215 38.000 0.367 0.000 1.350 71 I HN -0.034 8.446 8.210 0.450 0.000 0.464 72 A N 6.695 129.699 122.820 0.306 0.000 2.293 72 A HA 0.301 4.838 4.320 0.361 0.000 0.302 72 A C 0.391 178.034 177.584 0.099 0.000 1.119 72 A CA -1.265 50.925 52.037 0.254 0.000 0.823 72 A CB 1.746 20.806 19.000 0.101 0.000 1.097 72 A HN 0.488 8.765 8.150 0.212 0.000 0.491 73 R N 1.921 122.374 120.500 -0.079 0.000 2.103 73 R HA -0.353 2.696 4.340 -2.151 0.000 0.242 73 R C 0.794 176.741 176.300 -0.588 0.000 1.142 73 R CA 2.830 58.397 56.100 -0.888 0.000 0.960 73 R CB -0.016 29.979 30.300 -0.509 0.000 0.858 73 R HN 0.783 9.118 8.270 0.109 0.000 0.439 74 S N -2.249 113.322 115.700 -0.215 0.000 2.607 74 S HA -0.044 4.353 4.470 -0.121 0.000 0.224 74 S C -0.152 174.429 174.600 -0.032 0.000 0.969 74 S CA 0.091 58.228 58.200 -0.106 0.000 0.927 74 S CB -0.057 63.111 63.200 -0.054 0.000 0.772 74 S HN -0.224 7.988 8.310 -0.140 0.014 0.533 75 S N 2.594 118.299 115.700 0.008 0.000 2.713 75 S HA 0.167 4.658 4.470 0.036 0.000 0.283 75 S C 0.574 175.225 174.600 0.086 0.000 1.161 75 S CA -0.856 57.378 58.200 0.057 0.000 0.999 75 S CB 2.363 65.612 63.200 0.081 0.000 1.039 75 S HN -0.523 7.710 8.310 -0.006 0.073 0.548 76 E N 1.276 121.511 120.200 0.058 0.000 2.107 76 E HA -0.175 4.205 4.350 0.050 0.000 0.191 76 E C 2.122 178.749 176.600 0.045 0.000 0.982 76 E CA 2.652 59.080 56.400 0.046 0.000 0.809 76 E CB -0.251 29.462 29.700 0.022 0.000 0.756 76 E HN 0.620 9.006 8.360 0.044 0.000 0.459 77 R N -1.348 119.181 120.500 0.049 0.000 2.237 77 R HA -0.226 4.110 4.340 -0.006 0.000 0.219 77 R C 2.453 178.762 176.300 0.015 0.000 1.080 77 R CA 2.415 58.529 56.100 0.023 0.000 0.995 77 R CB -0.692 29.625 30.300 0.029 0.000 0.875 77 R HN 0.155 8.458 8.270 0.055 0.000 0.462 78 F N 1.435 121.326 119.950 -0.099 0.000 2.216 78 F HA -0.263 4.104 4.527 -0.267 0.000 0.300 78 F C 0.562 176.243 175.800 -0.199 0.000 1.085 78 F CA 2.705 60.588 58.000 -0.196 0.000 1.326 78 F CB 0.092 38.986 39.000 -0.177 0.000 1.027 78 F HN -0.530 7.760 8.300 0.218 0.140 0.497 79 K N -2.173 118.161 120.400 -0.111 0.000 2.362 79 K HA -0.236 3.943 4.320 -0.234 0.000 0.200 79 K C 0.727 177.190 176.600 -0.228 0.000 1.046 79 K CA 1.871 58.054 56.287 -0.174 0.000 0.952 79 K CB -0.197 32.273 32.500 -0.051 0.000 0.753 79 K HN -0.589 7.641 8.250 0.009 0.026 0.466 80 E N -2.275 117.796 120.200 -0.215 0.000 2.479 80 E HA -0.045 4.209 4.350 -0.160 0.000 0.193 80 E C -0.086 176.370 176.600 -0.240 0.000 1.049 80 E CA 0.094 56.384 56.400 -0.183 0.000 0.870 80 E CB 0.349 29.979 29.700 -0.117 0.000 0.944 80 E HN -0.581 7.517 8.360 -0.194 0.146 0.492 81 L N 0.361 121.350 121.223 -0.389 0.000 2.349 81 L HA 0.026 4.181 4.340 -0.309 0.000 0.275 81 L C -0.195 176.422 176.870 -0.420 0.000 1.115 81 L CA -0.148 54.432 54.840 -0.433 0.000 0.820 81 L CB 0.419 42.067 42.059 -0.686 0.000 1.135 81 L HN -0.853 7.042 8.230 -0.489 0.041 0.445 82 T N -0.047 114.321 114.554 -0.311 0.000 2.907 82 T HA 0.519 4.669 4.350 -0.332 0.000 0.292 82 T C -2.239 172.260 174.700 -0.334 0.000 1.043 82 T CA -3.727 58.193 62.100 -0.299 0.000 1.003 82 T CB 1.154 69.894 68.868 -0.214 0.000 1.084 82 T HN -0.232 7.854 8.240 -0.258 0.000 0.483 83 P HA 0.016 4.264 4.420 -0.525 -0.143 0.276 83 P C -1.475 175.386 177.300 -0.732 0.000 1.230 83 P CA -0.811 61.894 63.100 -0.659 0.000 0.776 83 P CB 0.503 31.603 31.700 -1.000 0.000 0.888 84 N N 1.351 119.701 118.700 -0.583 0.000 2.420 84 N HA 0.101 4.694 4.740 -0.245 0.000 0.249 84 N C -0.569 174.705 175.510 -0.393 0.000 1.033 84 N CA -0.448 52.399 53.050 -0.338 0.000 0.944 84 N CB 1.511 39.983 38.487 -0.025 0.000 1.113 84 N HN 0.118 8.063 8.380 -0.544 0.110 0.502 85 Y N 2.979 123.254 120.300 -0.042 0.000 2.658 85 Y HA -0.013 4.503 4.550 -0.057 0.000 0.276 85 Y C -1.031 174.919 175.900 0.085 0.000 1.167 85 Y CA -1.862 56.231 58.100 -0.012 0.000 1.230 85 Y CB -0.511 37.934 38.460 -0.025 0.000 1.144 85 Y HN 0.177 8.436 8.280 -0.036 0.000 0.529 86 N N 2.126 120.991 118.700 0.274 0.000 2.411 86 N HA -0.052 4.791 4.740 0.171 0.000 0.265 86 N C -0.318 175.328 175.510 0.225 0.000 1.266 86 N CA -1.192 51.990 53.050 0.219 0.000 0.889 86 N CB 0.727 39.336 38.487 0.202 0.000 1.069 86 N HN -0.294 8.183 8.380 0.263 0.061 0.476 87 P HA -0.038 4.471 4.420 0.148 0.000 0.230 87 P C -0.500 176.866 177.300 0.109 0.000 1.158 87 P CA 1.182 64.360 63.100 0.130 0.000 0.769 87 P CB 0.176 31.928 31.700 0.087 0.000 0.807 88 D N -1.597 118.862 120.400 0.099 0.000 2.325 88 D HA 0.115 4.791 4.640 0.061 0.000 0.225 88 D C -1.440 174.887 176.300 0.044 0.000 1.096 88 D CA 0.333 54.374 54.000 0.067 0.000 0.844 88 D CB 0.326 41.161 40.800 0.058 0.000 0.925 88 D HN -0.040 8.692 8.370 0.106 -0.299 0.513 89 I N -1.735 118.866 120.570 0.051 0.000 2.509 89 I HA 0.309 4.562 4.170 -0.112 -0.150 0.293 89 I C -0.921 175.124 176.117 -0.120 0.000 1.020 89 I CA -1.286 59.957 61.300 -0.095 0.000 1.088 89 I CB 3.342 41.212 38.000 -0.217 0.000 1.267 89 I HN -0.761 7.464 8.210 0.118 0.056 0.430 90 I N 5.722 126.167 120.570 -0.208 0.000 2.342 90 I HA 0.111 4.295 4.170 0.023 0.000 0.291 90 I C -1.491 174.457 176.117 -0.282 0.000 1.010 90 I CA -0.597 60.634 61.300 -0.114 0.000 1.308 90 I CB 1.507 39.472 38.000 -0.059 0.000 1.400 90 I HN 0.364 8.444 8.210 -0.218 0.000 0.488 91 F N 6.250 126.234 119.950 0.056 0.000 2.411 91 F HA 0.270 4.958 4.527 0.051 -0.131 0.352 91 F C 0.031 175.862 175.800 0.053 0.000 1.123 91 F CA -0.573 57.462 58.000 0.058 0.000 1.044 91 F CB 1.203 40.249 39.000 0.077 0.000 1.135 91 F HN 0.421 8.921 8.300 0.334 0.000 0.461 92 K N 3.588 124.084 120.400 0.160 0.000 2.032 92 K HA -0.310 4.059 4.320 0.081 0.000 0.209 92 K C 0.984 177.660 176.600 0.126 0.000 1.048 92 K CA 2.021 58.372 56.287 0.106 0.000 0.927 92 K CB 0.592 33.131 32.500 0.064 0.000 0.712 92 K HN 0.461 8.787 8.250 0.127 0.000 0.441 93 D N -2.291 118.203 120.400 0.156 0.000 2.689 93 D HA -0.283 4.630 4.640 0.147 -0.185 0.237 93 D C 0.990 177.349 176.300 0.098 0.000 1.148 93 D CA 1.213 55.297 54.000 0.141 0.000 0.656 93 D CB -0.917 39.973 40.800 0.151 0.000 1.050 93 D HN -0.187 8.593 8.370 0.177 -0.303 0.426 94 E N -1.846 118.401 120.200 0.079 0.000 2.268 94 E HA -0.282 4.098 4.350 0.051 0.000 0.195 94 E C 0.160 176.793 176.600 0.055 0.000 0.995 94 E CA 2.470 58.902 56.400 0.054 0.000 0.836 94 E CB -0.753 28.966 29.700 0.033 0.000 0.763 94 E HN 0.490 8.898 8.360 0.080 0.000 0.491 95 E N -1.706 118.537 120.200 0.071 0.000 2.274 95 E HA -0.152 4.233 4.350 0.059 0.000 0.194 95 E C 0.028 176.673 176.600 0.074 0.000 0.996 95 E CA 0.213 56.656 56.400 0.072 0.000 0.840 95 E CB -0.533 29.220 29.700 0.089 0.000 0.772 95 E HN -0.242 8.134 8.360 0.083 0.033 0.491 96 N N -2.287 116.460 118.700 0.078 0.000 2.727 96 N HA -0.355 4.580 4.740 0.079 -0.147 0.249 96 N C -0.264 175.297 175.510 0.085 0.000 1.048 96 N CA 1.144 54.240 53.050 0.076 0.000 0.714 96 N CB -1.023 37.499 38.487 0.059 0.000 0.959 96 N HN -0.347 7.973 8.380 0.081 0.109 0.544 97 T N -7.360 107.258 114.554 0.108 0.000 2.986 97 T HA 0.187 4.605 4.350 0.114 0.000 0.264 97 T C 0.965 175.752 174.700 0.146 0.000 0.964 97 T CA -0.860 61.318 62.100 0.129 0.000 0.895 97 T CB 1.346 70.311 68.868 0.161 0.000 1.163 97 T HN -0.500 7.984 8.240 0.115 -0.176 0.517 98 G N 1.307 110.187 108.800 0.132 0.000 2.155 98 G HA2 -0.422 3.585 3.960 0.079 0.000 0.257 98 G HA3 -0.422 3.595 3.960 0.095 0.000 0.257 98 G C 0.514 175.495 174.900 0.135 0.000 0.983 98 G CA 0.810 45.972 45.100 0.105 0.000 0.676 98 G HN -0.019 8.686 8.290 0.125 -0.340 0.528 99 A N 0.700 123.668 122.820 0.247 0.000 1.940 99 A HA -0.291 4.359 4.320 0.550 0.000 0.219 99 A C 1.141 178.930 177.584 0.342 0.000 1.176 99 A CA 2.986 55.285 52.037 0.436 0.000 0.631 99 A CB -0.440 18.838 19.000 0.462 0.000 0.814 99 A HN -0.535 7.711 8.150 0.236 0.045 0.446 100 D N -3.615 116.926 120.400 0.236 0.000 2.263 100 D HA -0.222 4.666 4.640 0.286 -0.077 0.208 100 D C 2.059 178.489 176.300 0.218 0.000 0.971 100 D CA 2.983 57.150 54.000 0.278 0.000 0.867 100 D CB -0.499 40.511 40.800 0.351 0.000 0.929 100 D HN 0.358 8.838 8.370 0.209 0.015 0.492 101 R N -2.372 118.057 120.500 -0.119 0.000 2.236 101 R HA -0.157 3.697 4.340 -0.810 0.000 0.208 101 R C 0.188 176.358 176.300 -0.217 0.000 1.036 101 R CA 1.120 56.909 56.100 -0.518 0.000 1.001 101 R CB 0.465 30.307 30.300 -0.763 0.000 0.896 101 R HN -0.653 7.426 8.270 -0.098 0.133 0.464 102 L N -0.560 120.633 121.223 -0.050 0.000 2.331 102 L HA 0.002 4.370 4.340 -0.214 -0.157 0.278 102 L C -1.213 175.670 176.870 0.021 0.000 1.106 102 L CA 0.014 54.796 54.840 -0.097 0.000 0.824 102 L CB 0.421 42.385 42.059 -0.158 0.000 1.142 102 L HN -0.446 7.676 8.230 0.058 0.143 0.443 103 M N -2.108 117.454 119.600 -0.064 0.000 2.790 103 M HA 0.465 5.094 4.480 0.058 -0.114 0.272 103 M C -1.840 174.428 176.300 -0.053 0.000 1.168 103 M CA -0.537 54.769 55.300 0.010 0.000 0.829 103 M CB 3.631 36.277 32.600 0.076 0.000 1.675 103 M HN -0.253 7.951 8.290 -0.144 0.000 0.505 104 T N -4.632 109.908 114.554 -0.023 0.000 2.813 104 T HA 0.166 4.470 4.350 -0.077 0.000 0.297 104 T C 1.322 175.994 174.700 -0.047 0.000 1.036 104 T CA -1.215 60.857 62.100 -0.047 0.000 1.044 104 T CB 2.396 71.250 68.868 -0.023 0.000 0.993 104 T HN -0.082 8.165 8.240 0.011 0.000 0.535 105 Q N 3.312 123.076 119.800 -0.059 0.000 2.135 105 Q HA -0.387 3.917 4.340 -0.060 0.000 0.204 105 Q C 1.774 177.741 176.000 -0.055 0.000 0.981 105 Q CA 4.046 59.815 55.803 -0.057 0.000 0.856 105 Q CB -0.293 28.411 28.738 -0.057 0.000 0.902 105 Q HN 0.851 9.082 8.270 -0.065 0.000 0.425 106 R N -0.600 119.869 120.500 -0.052 0.000 2.081 106 R HA -0.296 3.996 4.340 -0.080 0.000 0.235 106 R C 1.932 178.173 176.300 -0.097 0.000 1.131 106 R CA 3.469 59.528 56.100 -0.069 0.000 0.960 106 R CB -0.114 30.157 30.300 -0.049 0.000 0.856 106 R HN -0.024 8.594 8.270 -0.044 -0.375 0.436 107 C N -1.596 117.680 119.300 -0.040 0.000 2.446 107 C HA -0.350 4.100 4.460 -0.016 0.000 0.277 107 C C 1.318 176.305 174.990 -0.006 0.000 1.275 107 C CA 3.734 62.759 59.018 0.012 0.000 1.727 107 C CB -0.155 27.649 27.740 0.106 0.000 2.010 107 C HN -0.566 7.654 8.230 -0.017 0.000 0.486 108 K N 0.685 121.082 120.400 -0.004 0.000 2.032 108 K HA -0.376 3.979 4.320 0.058 0.000 0.209 108 K C 1.760 178.341 176.600 -0.032 0.000 1.048 108 K CA 3.372 59.664 56.287 0.008 0.000 0.927 108 K CB -0.179 32.312 32.500 -0.015 0.000 0.712 108 K HN -0.140 8.103 8.250 -0.012 0.000 0.441 109 D N -0.903 119.450 120.400 -0.078 0.000 2.117 109 D HA -0.238 4.365 4.640 -0.061 0.000 0.197 109 D C 2.795 179.001 176.300 -0.157 0.000 0.987 109 D CA 3.245 57.189 54.000 -0.094 0.000 0.829 109 D CB -0.583 40.159 40.800 -0.097 0.000 0.961 109 D HN -0.137 8.185 8.370 -0.081 0.000 0.460 110 R N -1.130 119.182 120.500 -0.313 0.000 2.075 110 R HA -0.154 3.936 4.340 -0.416 0.000 0.232 110 R C 2.576 178.670 176.300 -0.343 0.000 1.126 110 R CA 0.950 56.710 56.100 -0.567 0.000 0.963 110 R CB -0.707 28.768 30.300 -1.375 0.000 0.858 110 R HN -0.699 7.373 8.270 -0.331 0.000 0.435 111 L N 0.240 121.401 121.223 -0.104 0.000 2.083 111 L HA -0.316 4.263 4.340 0.399 0.000 0.209 111 L C 1.717 178.650 176.870 0.103 0.000 1.083 111 L CA 3.146 58.109 54.840 0.205 0.000 0.752 111 L CB -0.300 41.910 42.059 0.251 0.000 0.899 111 L HN 0.166 8.324 8.230 -0.119 0.000 0.433 112 N N -1.099 117.628 118.700 0.045 0.000 2.188 112 N HA -0.271 4.506 4.740 0.062 0.000 0.184 112 N C 2.612 178.136 175.510 0.024 0.000 1.018 112 N CA 2.947 56.022 53.050 0.041 0.000 0.858 112 N CB -0.771 37.733 38.487 0.028 0.000 0.989 112 N HN -0.055 8.335 8.380 0.017 0.000 0.426 113 S N 0.937 116.633 115.700 -0.007 0.000 2.368 113 S HA -0.233 4.235 4.470 -0.004 0.000 0.225 113 S C 1.925 176.540 174.600 0.025 0.000 1.030 113 S CA 3.181 61.378 58.200 -0.007 0.000 0.999 113 S CB -0.267 62.909 63.200 -0.039 0.000 0.844 113 S HN -0.483 7.806 8.310 -0.035 0.000 0.459 114 L N 2.425 123.686 121.223 0.062 0.000 2.083 114 L HA -0.115 4.279 4.340 0.089 0.000 0.209 114 L C 1.205 178.122 176.870 0.078 0.000 1.083 114 L CA 2.433 57.336 54.840 0.105 0.000 0.752 114 L CB -0.537 41.653 42.059 0.219 0.000 0.899 114 L HN -0.287 7.982 8.230 0.064 0.000 0.433 115 A N -0.653 122.207 122.820 0.067 0.000 1.940 115 A HA -0.369 3.982 4.320 0.053 0.000 0.219 115 A C 2.225 179.838 177.584 0.048 0.000 1.176 115 A CA 3.143 55.212 52.037 0.053 0.000 0.631 115 A CB -0.908 18.121 19.000 0.048 0.000 0.814 115 A HN -0.186 7.923 8.150 0.070 0.083 0.446 116 I N -2.334 118.257 120.570 0.036 0.000 2.202 116 I HA -0.511 3.674 4.170 0.025 0.000 0.242 116 I C 1.531 177.655 176.117 0.011 0.000 1.091 116 I CA 3.912 65.225 61.300 0.022 0.000 1.368 116 I CB 0.033 38.040 38.000 0.012 0.000 1.058 116 I HN -0.707 7.519 8.210 0.035 0.005 0.410 117 S N 0.165 115.869 115.700 0.007 0.000 2.428 117 S HA -0.295 4.148 4.470 -0.044 0.000 0.230 117 S C 2.350 176.924 174.600 -0.044 0.000 1.014 117 S CA 3.366 61.549 58.200 -0.028 0.000 0.957 117 S CB -0.073 63.109 63.200 -0.031 0.000 0.784 117 S HN -0.598 7.722 8.310 0.017 0.000 0.499 118 V N 3.451 123.388 119.914 0.038 0.000 2.295 118 V HA -0.533 3.663 4.120 0.127 0.000 0.246 118 V C 1.646 177.826 176.094 0.143 0.000 1.049 118 V CA 4.309 66.695 62.300 0.144 0.000 1.024 118 V CB -0.190 31.770 31.823 0.229 0.000 0.648 118 V HN -0.216 8.009 8.190 0.058 0.000 0.447 119 M N -1.260 118.396 119.600 0.094 0.000 2.213 119 M HA -0.366 4.350 4.480 0.125 -0.161 0.263 119 M C 2.319 178.639 176.300 0.033 0.000 1.062 119 M CA 3.783 59.132 55.300 0.083 0.000 1.105 119 M CB 0.003 32.638 32.600 0.058 0.000 1.385 119 M HN -0.697 7.639 8.290 0.076 0.000 0.417 120 N N -2.638 116.049 118.700 -0.021 0.000 2.331 120 N HA -0.177 4.538 4.740 -0.041 0.000 0.180 120 N C 1.668 177.085 175.510 -0.155 0.000 1.019 120 N CA 2.332 55.342 53.050 -0.067 0.000 0.881 120 N CB -0.164 38.282 38.487 -0.069 0.000 0.972 120 N HN -0.559 7.809 8.380 -0.021 0.000 0.435 121 Q N -1.667 117.960 119.800 -0.289 0.000 2.137 121 Q HA -0.092 3.927 4.340 -0.535 0.000 0.198 121 Q C 0.094 175.701 176.000 -0.656 0.000 0.960 121 Q CA 2.031 57.440 55.803 -0.655 0.000 0.847 121 Q CB 1.240 29.229 28.738 -1.249 0.000 0.915 121 Q HN -0.526 7.501 8.270 -0.251 0.093 0.448 122 W N -2.472 118.832 121.300 0.007 0.000 2.387 122 W HA 0.423 5.087 4.660 0.006 0.000 0.285 122 W C -2.699 173.824 176.519 0.007 0.000 1.011 122 W CA -2.892 54.458 57.345 0.007 0.000 1.576 122 W CB 0.396 29.862 29.460 0.010 0.000 1.540 122 W HN -0.345 7.862 8.180 0.045 0.000 0.383 123 P HA -0.169 4.440 4.420 0.091 -0.135 0.262 123 P C 0.444 177.809 177.300 0.110 0.000 1.182 123 P CA 2.039 65.201 63.100 0.102 0.000 0.761 123 P CB 0.385 32.121 31.700 0.060 0.000 0.795 124 G N 1.818 110.671 108.800 0.089 0.000 2.175 124 G HA2 -0.267 3.726 3.960 0.056 0.000 0.244 124 G HA3 -0.267 3.732 3.960 0.066 0.000 0.244 124 G C -1.226 173.718 174.900 0.073 0.000 0.982 124 G CA -0.187 44.955 45.100 0.071 0.000 0.641 124 G HN 0.414 8.752 8.290 0.081 0.000 0.527 125 V N 0.067 120.046 119.914 0.109 0.000 2.769 125 V HA 0.269 4.419 4.120 0.049 0.000 0.312 125 V C -1.877 174.281 176.094 0.107 0.000 1.061 125 V CA -1.338 61.017 62.300 0.092 0.000 0.931 125 V CB 3.577 35.462 31.823 0.103 0.000 1.010 125 V HN -0.457 7.765 8.190 0.142 0.053 0.433 126 K N 1.008 121.445 120.400 0.062 0.000 2.400 126 K HA 0.374 4.740 4.320 0.077 0.000 0.246 126 K C -1.906 174.709 176.600 0.025 0.000 0.995 126 K CA -1.976 54.342 56.287 0.052 0.000 0.840 126 K CB 4.200 36.715 32.500 0.024 0.000 1.293 126 K HN 0.077 8.348 8.250 0.034 0.000 0.445 127 L N 0.424 121.653 121.223 0.011 0.000 2.416 127 L HA -0.042 4.280 4.340 -0.030 0.000 0.272 127 L C -1.315 175.481 176.870 -0.122 0.000 1.161 127 L CA 0.696 55.511 54.840 -0.041 0.000 0.845 127 L CB 1.150 43.189 42.059 -0.032 0.000 1.119 127 L HN 0.546 8.790 8.230 0.023 0.000 0.464 128 R N 5.958 126.366 120.500 -0.152 0.000 2.561 128 R HA 0.718 5.098 4.340 -0.240 -0.185 0.297 128 R C -1.827 174.339 176.300 -0.223 0.000 0.969 128 R CA -1.749 54.236 56.100 -0.192 0.000 0.879 128 R CB 3.738 33.966 30.300 -0.119 0.000 1.178 128 R HN 0.402 8.587 8.270 -0.142 0.000 0.445 129 V N 7.850 127.584 119.914 -0.300 0.000 2.370 129 V HA 0.467 4.635 4.120 -0.157 -0.142 0.283 129 V C -0.344 175.712 176.094 -0.064 0.000 1.023 129 V CA -0.996 61.187 62.300 -0.196 0.000 0.857 129 V CB 2.056 33.729 31.823 -0.250 0.000 0.985 129 V HN 0.767 8.712 8.190 -0.408 0.000 0.443 130 T N 5.224 119.753 114.554 -0.043 0.000 3.031 130 T HA -0.019 4.337 4.350 0.009 0.000 0.254 130 T C -0.093 174.626 174.700 0.032 0.000 1.060 130 T CA 1.259 63.352 62.100 -0.011 0.000 1.135 130 T CB 0.849 69.684 68.868 -0.054 0.000 0.896 130 T HN 0.613 8.811 8.240 -0.069 0.000 0.472 131 E N -0.129 120.092 120.200 0.037 0.000 2.291 131 E HA 0.422 5.031 4.350 0.100 -0.199 0.276 131 E C -1.180 175.520 176.600 0.168 0.000 0.896 131 E CA -1.000 55.441 56.400 0.068 0.000 0.774 131 E CB 3.987 33.647 29.700 -0.067 0.000 1.227 131 E HN -1.033 7.339 8.360 0.019 0.000 0.413 132 G N 2.672 111.607 108.800 0.224 0.000 3.434 132 G HA2 0.451 4.692 3.960 0.265 0.000 0.197 132 G HA3 0.451 4.764 3.960 0.300 -0.173 0.197 132 G C -1.681 173.406 174.900 0.311 0.000 1.559 132 G CA -0.984 44.286 45.100 0.283 0.000 0.852 132 G HN -0.207 8.380 8.290 0.212 -0.169 0.682 133 W N 2.677 124.051 121.300 0.124 0.000 2.170 133 W HA -0.050 4.901 4.660 0.106 -0.228 0.342 133 W C -1.237 175.362 176.519 0.134 0.000 1.294 133 W CA 1.410 58.827 57.345 0.120 0.000 1.246 133 W CB 1.010 30.542 29.460 0.119 0.000 1.156 133 W HN -0.463 7.996 8.180 0.465 0.000 0.572 134 D N 3.579 123.482 120.400 -0.830 0.000 2.619 134 D HA 0.247 4.544 4.640 -0.572 0.000 0.241 134 D C -0.861 174.826 176.300 -1.021 0.000 1.087 134 D CA -1.525 52.026 54.000 -0.750 0.000 0.851 134 D CB 3.642 44.209 40.800 -0.389 0.000 1.474 134 D HN -0.525 7.302 8.370 -0.905 0.000 0.478 135 E N 2.348 122.104 120.200 -0.740 0.000 2.676 135 E HA 0.120 4.307 4.350 -0.272 0.000 0.222 135 E C -0.799 175.729 176.600 -0.120 0.000 0.968 135 E CA -0.511 55.659 56.400 -0.383 0.000 1.090 135 E CB 0.505 29.989 29.700 -0.360 0.000 1.066 135 E HN 0.288 8.289 8.360 -0.597 0.000 0.496 136 D N 0.596 120.945 120.400 -0.086 0.000 2.194 136 D HA -0.148 4.494 4.640 0.004 0.000 0.204 136 D C 1.177 177.492 176.300 0.025 0.000 0.964 136 D CA 1.692 55.692 54.000 -0.001 0.000 0.846 136 D CB 0.762 41.605 40.800 0.071 0.000 0.962 136 D HN -0.332 8.347 8.370 -0.129 -0.386 0.490 137 G N -1.181 107.640 108.800 0.035 0.000 2.131 137 G HA2 -0.326 3.812 3.960 0.297 0.000 0.223 137 G HA3 -0.326 3.671 3.960 0.062 0.000 0.223 137 G C 0.352 175.289 174.900 0.061 0.000 0.990 137 G CA 0.443 45.614 45.100 0.118 0.000 0.671 137 G HN 0.003 8.654 8.290 0.019 -0.350 0.521 138 H N -1.878 117.161 119.070 -0.051 0.000 2.544 138 H HA -0.020 4.497 4.556 -0.065 0.000 0.269 138 H C 0.275 175.493 175.328 -0.183 0.000 0.970 138 H CA -0.319 55.637 56.048 -0.153 0.000 1.219 138 H CB -0.001 29.618 29.762 -0.239 0.000 1.421 138 H HN -0.028 7.913 8.280 -0.564 0.000 0.555 139 H N 1.417 120.327 119.070 -0.266 0.000 2.690 139 H HA 0.035 4.549 4.556 -0.071 0.000 0.365 139 H C -0.147 175.222 175.328 0.067 0.000 1.142 139 H CA -0.192 55.758 56.048 -0.163 0.000 1.417 139 H CB 0.956 30.417 29.762 -0.501 0.000 1.446 139 H HN -0.337 7.556 8.280 -0.646 0.000 0.599 140 S N 1.155 116.961 115.700 0.177 0.000 2.566 140 S HA -0.183 4.350 4.470 0.105 0.000 0.280 140 S C 0.408 175.118 174.600 0.183 0.000 1.343 140 S CA 0.313 58.588 58.200 0.126 0.000 1.036 140 S CB 0.928 64.161 63.200 0.056 0.000 0.866 140 S HN 0.230 8.638 8.310 0.164 0.000 0.526 141 E N 2.682 122.930 120.200 0.081 0.000 2.437 141 E HA -0.251 4.134 4.350 0.058 0.000 0.263 141 E C 0.490 176.988 176.600 -0.171 0.000 1.030 141 E CA 1.569 57.965 56.400 -0.007 0.000 0.934 141 E CB -0.296 29.357 29.700 -0.079 0.000 0.943 141 E HN 0.230 8.615 8.360 0.042 0.000 0.444 142 E N -4.133 115.793 120.200 -0.456 0.000 3.673 142 E HA -0.432 2.375 4.350 -2.572 0.000 0.309 142 E C -0.622 175.770 176.600 -0.347 0.000 0.819 142 E CA 0.915 56.629 56.400 -1.144 0.000 1.111 142 E CB -0.699 28.401 29.700 -1.001 0.000 1.561 142 E HN 0.464 8.581 8.360 -0.404 0.000 0.450 143 S N -0.582 115.124 115.700 0.011 0.000 2.552 143 S HA -0.164 4.315 4.470 0.015 0.000 0.289 143 S C 1.550 176.222 174.600 0.119 0.000 1.304 143 S CA 0.851 59.077 58.200 0.043 0.000 1.063 143 S CB 0.524 63.683 63.200 -0.069 0.000 0.848 143 S HN -0.416 7.903 8.310 0.125 0.066 0.499 144 L N 7.388 128.660 121.223 0.081 0.000 2.362 144 L HA -0.246 4.212 4.340 0.197 0.000 0.219 144 L C 1.659 178.497 176.870 -0.053 0.000 1.134 144 L CA 2.234 57.121 54.840 0.078 0.000 0.807 144 L CB -0.474 41.615 42.059 0.050 0.000 0.927 144 L HN 0.606 8.876 8.230 0.067 0.000 0.447 145 H N -0.136 118.821 119.070 -0.188 0.000 2.387 145 H HA -0.232 4.195 4.556 -0.214 0.000 0.299 145 H C 3.084 178.275 175.328 -0.228 0.000 1.099 145 H CA 3.904 59.725 56.048 -0.378 0.000 1.315 145 H CB -0.010 29.134 29.762 -1.031 0.000 1.380 145 H HN -0.476 7.628 8.280 -0.242 0.031 0.513 146 Y N -2.788 117.577 120.300 0.108 0.000 2.571 146 Y HA 0.015 4.545 4.550 -0.034 0.000 0.294 146 Y C 1.032 177.133 175.900 0.336 0.000 1.141 146 Y CA 1.352 59.532 58.100 0.133 0.000 1.308 146 Y CB -0.978 37.585 38.460 0.173 0.000 1.002 146 Y HN -0.513 7.717 8.280 -0.060 0.015 0.551 147 E N -3.396 117.055 120.200 0.418 0.000 2.481 147 E HA 0.145 4.706 4.350 0.352 0.000 0.198 147 E C 0.247 177.022 176.600 0.293 0.000 1.027 147 E CA -0.823 55.774 56.400 0.328 0.000 0.900 147 E CB 0.778 30.585 29.700 0.178 0.000 0.993 147 E HN -0.776 7.622 8.360 0.321 0.155 0.482 148 G N -0.468 108.567 108.800 0.391 0.000 2.153 148 G HA2 -0.378 3.789 3.960 0.345 0.000 0.252 148 G HA3 -0.378 3.704 3.960 0.205 0.000 0.252 148 G C -0.066 174.908 174.900 0.122 0.000 0.994 148 G CA 0.899 46.161 45.100 0.270 0.000 0.698 148 G HN -0.301 8.162 8.290 0.460 0.102 0.521 149 R N -2.351 118.197 120.500 0.080 0.000 2.393 149 R HA 0.216 4.591 4.340 0.059 0.000 0.244 149 R C -2.072 174.212 176.300 -0.027 0.000 0.920 149 R CA -0.670 55.456 56.100 0.043 0.000 1.076 149 R CB 0.933 31.264 30.300 0.053 0.000 1.119 149 R HN -0.460 7.832 8.270 0.089 0.031 0.524 150 A N -3.623 119.102 122.820 -0.159 0.000 2.539 150 A HA 0.957 5.251 4.320 -0.319 -0.165 0.296 150 A C -2.449 174.923 177.584 -0.354 0.000 1.073 150 A CA -1.912 49.865 52.037 -0.433 0.000 0.700 150 A CB 3.431 21.894 19.000 -0.895 0.000 1.296 150 A HN -0.604 7.420 8.150 -0.124 0.051 0.405 151 V N -6.223 113.507 119.914 -0.307 0.000 2.876 151 V HA 1.006 5.433 4.120 0.134 -0.227 0.312 151 V C -1.813 174.257 176.094 -0.041 0.000 1.085 151 V CA -3.409 58.864 62.300 -0.044 0.000 0.945 151 V CB 3.545 35.344 31.823 -0.041 0.000 1.017 151 V HN 0.427 8.355 8.190 -0.436 0.000 0.428 152 D N 3.297 123.744 120.400 0.078 0.000 2.217 152 D HA 0.859 5.680 4.640 -0.008 -0.186 0.243 152 D C -0.412 175.822 176.300 -0.110 0.000 1.054 152 D CA -0.721 53.247 54.000 -0.054 0.000 0.838 152 D CB 2.663 43.284 40.800 -0.298 0.000 1.162 152 D HN -0.219 8.225 8.370 0.123 0.000 0.472 153 I N -2.683 117.806 120.570 -0.135 0.000 2.934 153 I HA 1.117 5.350 4.170 -0.175 -0.168 0.306 153 I C -1.816 174.115 176.117 -0.310 0.000 1.110 153 I CA -2.346 58.837 61.300 -0.197 0.000 1.019 153 I CB 4.592 42.465 38.000 -0.212 0.000 1.227 153 I HN 0.550 8.697 8.210 -0.105 0.000 0.434 154 T N -2.496 111.859 114.554 -0.332 0.000 2.804 154 T HA 0.511 4.282 4.350 -0.965 0.000 0.290 154 T C -0.991 173.539 174.700 -0.283 0.000 1.099 154 T CA -2.657 59.122 62.100 -0.536 0.000 1.011 154 T CB 2.725 71.392 68.868 -0.334 0.000 1.291 154 T HN 0.544 8.637 8.240 -0.245 0.000 0.523 155 T N -2.656 111.793 114.554 -0.175 0.000 2.849 155 T HA 0.425 4.831 4.350 -0.090 -0.110 0.284 155 T C 2.060 176.727 174.700 -0.055 0.000 1.004 155 T CA -1.577 60.464 62.100 -0.097 0.000 1.021 155 T CB 1.789 70.543 68.868 -0.189 0.000 1.013 155 T HN 0.175 8.349 8.240 -0.110 0.000 0.527 156 S N 0.126 115.797 115.700 -0.048 0.000 2.481 156 S HA -0.201 4.248 4.470 -0.034 0.000 0.231 156 S C 0.959 175.545 174.600 -0.024 0.000 0.996 156 S CA 2.697 60.878 58.200 -0.031 0.000 0.942 156 S CB -0.231 62.958 63.200 -0.018 0.000 0.768 156 S HN 0.362 8.646 8.310 -0.043 0.000 0.520 157 D N -0.587 119.788 120.400 -0.041 0.000 2.339 157 D HA -0.017 4.604 4.640 -0.032 0.000 0.217 157 D C 0.049 176.329 176.300 -0.033 0.000 1.050 157 D CA -0.769 53.204 54.000 -0.046 0.000 0.856 157 D CB -0.947 39.805 40.800 -0.080 0.000 0.922 157 D HN 0.015 8.312 8.370 -0.062 0.035 0.518 158 R N -5.155 115.356 120.500 0.018 0.000 3.641 158 R HA -0.501 3.983 4.340 0.239 0.000 0.286 158 R C -1.307 174.969 176.300 -0.040 0.000 1.153 158 R CA 0.866 57.020 56.100 0.089 0.000 0.775 158 R CB -2.929 27.405 30.300 0.056 0.000 1.215 158 R HN -0.428 7.694 8.270 0.027 0.165 0.474 159 D N -0.783 119.544 120.400 -0.122 0.000 2.359 159 D HA -0.013 4.482 4.640 -0.242 0.000 0.250 159 D C 0.967 176.931 176.300 -0.561 0.000 1.264 159 D CA -0.694 53.141 54.000 -0.274 0.000 0.911 159 D CB 0.559 41.200 40.800 -0.266 0.000 1.056 159 D HN -0.536 8.036 8.370 -0.093 -0.259 0.499 160 R N 5.385 125.474 120.500 -0.685 0.000 2.193 160 R HA -0.358 2.640 4.340 -2.237 0.000 0.229 160 R C 1.738 177.668 176.300 -0.618 0.000 1.110 160 R CA 2.741 58.186 56.100 -1.092 0.000 0.988 160 R CB -0.235 29.667 30.300 -0.663 0.000 0.871 160 R HN 0.258 8.236 8.270 -0.485 0.000 0.458 161 N N -1.126 117.360 118.700 -0.357 0.000 2.453 161 N HA -0.171 4.492 4.740 -0.128 0.000 0.183 161 N C 0.686 176.118 175.510 -0.130 0.000 1.041 161 N CA 2.371 55.313 53.050 -0.180 0.000 0.900 161 N CB -0.319 38.091 38.487 -0.129 0.000 0.961 161 N HN -0.345 8.059 8.380 -0.337 -0.226 0.443 162 K N -2.106 118.153 120.400 -0.235 0.000 2.393 162 K HA 0.068 4.377 4.320 -0.018 0.000 0.193 162 K C 1.302 177.932 176.600 0.050 0.000 1.026 162 K CA 1.203 57.389 56.287 -0.169 0.000 1.064 162 K CB 0.395 32.478 32.500 -0.694 0.000 0.833 162 K HN -0.355 7.644 8.250 -0.351 0.041 0.521 163 Y N -0.911 119.274 120.300 -0.193 0.000 2.314 163 Y HA -0.185 4.189 4.550 -0.293 0.000 0.293 163 Y C 2.042 177.661 175.900 -0.470 0.000 1.129 163 Y CA 1.460 59.347 58.100 -0.355 0.000 1.201 163 Y CB -1.030 37.137 38.460 -0.489 0.000 0.999 163 Y HN -0.268 7.866 8.280 -0.078 0.099 0.541 164 G N -1.470 107.263 108.800 -0.112 0.000 2.418 164 G HA2 -0.319 3.623 3.960 -0.096 0.000 0.217 164 G HA3 -0.319 3.828 3.960 0.206 -0.064 0.217 164 G C 1.136 176.077 174.900 0.069 0.000 1.158 164 G CA 1.900 47.012 45.100 0.020 0.000 0.771 164 G HN 0.219 8.534 8.290 0.041 0.000 0.545 165 L N 0.834 122.152 121.223 0.160 0.000 2.056 165 L HA -0.251 4.176 4.340 0.146 0.000 0.207 165 L C 1.549 178.558 176.870 0.231 0.000 1.078 165 L CA 2.140 57.111 54.840 0.219 0.000 0.749 165 L CB -0.184 42.116 42.059 0.403 0.000 0.901 165 L HN -0.606 7.736 8.230 0.187 0.000 0.433 166 L N -0.541 120.860 121.223 0.297 0.000 2.042 166 L HA -0.423 4.117 4.340 0.333 0.000 0.210 166 L C 1.486 178.379 176.870 0.038 0.000 1.076 166 L CA 3.129 58.099 54.840 0.217 0.000 0.749 166 L CB -0.659 41.450 42.059 0.083 0.000 0.893 166 L HN -0.041 8.363 8.230 0.289 0.000 0.432 167 A N -1.847 120.943 122.820 -0.051 0.000 1.902 167 A HA -0.355 3.905 4.320 -0.100 0.000 0.217 167 A C 1.649 179.232 177.584 -0.001 0.000 1.181 167 A CA 3.009 55.002 52.037 -0.074 0.000 0.623 167 A CB -0.750 18.179 19.000 -0.118 0.000 0.818 167 A HN 0.133 8.231 8.150 -0.086 -0.000 0.443 168 R N -1.030 119.487 120.500 0.029 0.000 2.081 168 R HA -0.250 4.109 4.340 0.032 0.000 0.235 168 R C 2.183 178.506 176.300 0.038 0.000 1.131 168 R CA 2.177 58.298 56.100 0.035 0.000 0.960 168 R CB -0.661 29.660 30.300 0.036 0.000 0.856 168 R HN -0.679 7.537 8.270 0.039 0.078 0.436 169 L N -2.217 119.030 121.223 0.041 0.000 2.131 169 L HA -0.229 4.122 4.340 0.019 0.000 0.210 169 L C 2.089 179.012 176.870 0.087 0.000 1.092 169 L CA 2.933 57.797 54.840 0.040 0.000 0.759 169 L CB -0.454 41.624 42.059 0.031 0.000 0.903 169 L HN -0.012 8.249 8.230 0.050 0.000 0.435 170 A N -1.123 121.756 122.820 0.098 0.000 1.930 170 A HA -0.329 4.175 4.320 0.306 0.000 0.217 170 A C 1.779 179.514 177.584 0.251 0.000 1.175 170 A CA 2.977 55.132 52.037 0.196 0.000 0.627 170 A CB -0.775 18.219 19.000 -0.010 0.000 0.815 170 A HN -0.313 7.767 8.150 0.062 0.107 0.443 171 V N -1.061 118.932 119.914 0.131 0.000 2.295 171 V HA -0.540 3.673 4.120 0.155 0.000 0.246 171 V C 2.831 178.985 176.094 0.100 0.000 1.049 171 V CA 4.073 66.445 62.300 0.120 0.000 1.024 171 V CB -0.095 31.769 31.823 0.069 0.000 0.648 171 V HN -0.410 7.746 8.190 0.086 0.085 0.447 172 E N 0.278 120.521 120.200 0.072 0.000 2.204 172 E HA -0.304 4.067 4.350 0.034 0.000 0.194 172 E C 1.323 177.945 176.600 0.037 0.000 0.989 172 E CA 2.567 58.992 56.400 0.042 0.000 0.824 172 E CB -0.267 29.446 29.700 0.021 0.000 0.756 172 E HN -0.268 8.132 8.360 0.068 0.000 0.477 173 A N -3.600 119.259 122.820 0.066 0.000 2.167 173 A HA 0.033 4.352 4.320 -0.001 0.000 0.214 173 A C -0.141 177.408 177.584 -0.058 0.000 1.151 173 A CA 0.141 52.191 52.037 0.022 0.000 0.735 173 A CB 0.211 19.262 19.000 0.085 0.000 0.802 173 A HN -0.281 7.803 8.150 0.111 0.132 0.467 174 G N -4.384 104.413 108.800 -0.005 0.000 2.144 174 G HA2 -0.311 3.653 3.960 0.007 0.000 0.218 174 G HA3 -0.311 3.596 3.960 -0.089 0.000 0.218 174 G C -0.060 174.798 174.900 -0.070 0.000 0.988 174 G CA -0.372 44.702 45.100 -0.043 0.000 0.659 174 G HN -0.513 7.648 8.290 0.060 0.165 0.522 175 F N 1.086 121.054 119.950 0.031 0.000 2.602 175 F HA -0.305 4.247 4.527 0.041 0.000 0.367 175 F C 0.221 176.072 175.800 0.085 0.000 1.126 175 F CA 1.999 60.027 58.000 0.047 0.000 1.321 175 F CB -0.069 38.952 39.000 0.035 0.000 1.094 175 F HN -0.870 7.537 8.300 0.178 0.000 0.594 176 D N 0.930 121.513 120.400 0.306 0.000 2.317 176 D HA -0.080 4.683 4.640 0.205 0.000 0.211 176 D C -1.350 175.184 176.300 0.390 0.000 0.966 176 D CA 3.098 57.253 54.000 0.258 0.000 0.876 176 D CB 1.218 42.130 40.800 0.187 0.000 0.927 176 D HN -0.053 8.508 8.370 0.319 0.000 0.519 177 W N -2.321 119.087 121.300 0.179 0.000 3.425 177 W HA 0.316 5.246 4.660 0.177 -0.164 0.318 177 W C -2.766 173.857 176.519 0.174 0.000 1.201 177 W CA 0.028 57.477 57.345 0.172 0.000 1.212 177 W CB 3.300 32.846 29.460 0.145 0.000 1.355 177 W HN -0.589 7.850 8.180 0.474 0.025 0.515 178 V N 6.628 126.409 119.914 -0.222 0.000 2.686 178 V HA 0.617 4.813 4.120 -0.150 -0.167 0.306 178 V C -2.860 172.999 176.094 -0.392 0.000 1.065 178 V CA -1.369 60.800 62.300 -0.218 0.000 0.894 178 V CB 3.921 35.690 31.823 -0.089 0.000 1.004 178 V HN 0.534 8.485 8.190 -0.399 0.000 0.424 179 Y N 8.139 128.190 120.300 -0.415 0.000 2.354 179 Y HA 0.527 5.066 4.550 -0.300 -0.170 0.330 179 Y C -2.772 173.135 175.900 0.011 0.000 1.011 179 Y CA -2.790 55.107 58.100 -0.339 0.000 1.099 179 Y CB 3.689 41.764 38.460 -0.642 0.000 1.179 179 Y HN 0.635 8.886 8.280 -0.048 0.000 0.442 180 Y N 9.611 129.801 120.300 -0.184 0.000 2.568 180 Y HA 0.106 4.553 4.550 -0.171 0.000 0.338 180 Y C -1.024 174.509 175.900 -0.611 0.000 1.245 180 Y CA -2.233 55.726 58.100 -0.234 0.000 1.667 180 Y CB -1.019 37.427 38.460 -0.025 0.000 1.568 180 Y HN 0.412 8.826 8.280 0.225 0.000 0.471 181 E N 6.974 126.821 120.200 -0.588 0.000 2.112 181 E HA -0.141 2.858 4.350 -2.251 0.000 0.190 181 E C -1.062 175.266 176.600 -0.453 0.000 0.979 181 E CA 1.487 57.224 56.400 -1.106 0.000 0.814 181 E CB 0.995 30.353 29.700 -0.571 0.000 0.762 181 E HN -0.097 8.076 8.360 -0.311 0.000 0.460 182 S N -5.869 109.709 115.700 -0.203 0.000 2.579 182 S HA 0.340 4.869 4.470 0.099 0.000 0.272 182 S C 0.736 175.440 174.600 0.173 0.000 1.141 182 S CA -2.466 55.708 58.200 -0.044 0.000 0.843 182 S CB 1.304 64.252 63.200 -0.420 0.000 1.122 182 S HN -0.726 7.501 8.310 -0.139 0.000 0.468 183 K N 3.582 124.015 120.400 0.056 0.000 2.280 183 K HA -0.210 4.087 4.320 -0.039 0.000 0.202 183 K C 0.621 177.316 176.600 0.158 0.000 1.047 183 K CA 2.280 58.546 56.287 -0.036 0.000 0.942 183 K CB -0.241 32.120 32.500 -0.231 0.000 0.739 183 K HN 0.642 8.907 8.250 0.025 0.000 0.457 184 A N -4.172 118.709 122.820 0.101 0.000 2.072 184 A HA -0.036 4.421 4.320 0.228 0.000 0.216 184 A C -1.470 176.267 177.584 0.254 0.000 1.156 184 A CA 0.887 53.034 52.037 0.183 0.000 0.701 184 A CB 1.342 20.425 19.000 0.140 0.000 0.816 184 A HN -0.468 7.638 8.150 0.010 0.051 0.458 185 H N -8.895 110.265 119.070 0.150 0.000 2.987 185 H HA 0.369 4.797 4.556 -0.367 -0.092 0.316 185 H C -2.649 172.634 175.328 -0.075 0.000 1.380 185 H CA -1.081 54.905 56.048 -0.104 0.000 1.160 185 H CB 1.201 30.927 29.762 -0.060 0.000 1.865 185 H HN -0.778 7.431 8.280 -0.118 0.000 0.521 186 V N -1.264 118.620 119.914 -0.050 0.000 2.483 186 V HA 0.228 4.438 4.120 -0.023 -0.104 0.295 186 V C -1.816 174.357 176.094 0.131 0.000 1.035 186 V CA -1.456 60.817 62.300 -0.045 0.000 0.896 186 V CB 2.770 34.442 31.823 -0.251 0.000 0.986 186 V HN 0.010 8.100 8.190 -0.167 0.000 0.447 187 H N 8.084 127.199 119.070 0.075 0.000 2.467 187 H HA 0.648 5.538 4.556 0.094 -0.277 0.326 187 H C -1.239 174.071 175.328 -0.030 0.000 1.094 187 H CA -1.752 54.362 56.048 0.111 0.000 1.253 187 H CB 2.132 32.077 29.762 0.305 0.000 1.439 187 H HN 0.406 8.818 8.280 0.220 0.000 0.479 188 C N 7.325 126.274 119.300 -0.586 0.000 2.626 188 C HA 0.840 5.263 4.460 -0.359 -0.178 0.310 188 C C -1.657 172.997 174.990 -0.560 0.000 1.191 188 C CA -1.887 56.753 59.018 -0.631 0.000 1.517 188 C CB 3.549 30.512 27.740 -1.296 0.000 2.102 188 C HN 0.520 8.351 8.230 -0.665 0.000 0.479 189 S N 1.586 117.240 115.700 -0.076 0.000 2.685 189 S HA 1.091 5.697 4.470 -0.001 -0.136 0.282 189 S C -1.567 173.222 174.600 0.315 0.000 1.159 189 S CA -1.637 56.615 58.200 0.086 0.000 0.833 189 S CB 3.271 66.528 63.200 0.095 0.000 1.151 189 S HN 0.806 9.182 8.310 0.110 0.000 0.485 190 V N -7.161 112.878 119.914 0.209 0.000 3.040 190 V HA 0.648 5.020 4.120 0.194 -0.135 0.312 190 V C -0.965 175.187 176.094 0.096 0.000 1.115 190 V CA -3.614 58.785 62.300 0.164 0.000 0.998 190 V CB 3.720 35.604 31.823 0.102 0.000 1.042 190 V HN 0.366 8.642 8.190 0.144 0.000 0.433 191 K N 1.249 121.692 120.400 0.072 0.000 2.440 191 K HA -0.107 4.480 4.320 0.037 -0.245 0.270 191 K C 0.225 176.839 176.600 0.024 0.000 0.980 191 K CA 0.836 57.147 56.287 0.040 0.000 0.953 191 K CB 0.292 32.810 32.500 0.030 0.000 0.925 191 K HN -0.074 8.551 8.250 0.078 -0.328 0.497 192 S N 1.991 117.699 115.700 0.013 0.000 2.560 192 S HA -0.100 4.371 4.470 0.003 0.000 0.284 192 S C -0.010 174.586 174.600 -0.006 0.000 1.327 192 S CA -0.043 58.157 58.200 0.001 0.000 1.055 192 S CB 0.399 63.594 63.200 -0.009 0.000 0.868 192 S HN 0.218 8.535 8.310 0.012 0.000 0.506 193 E N 0.000 120.192 120.200 -0.014 0.000 2.725 193 E HA 0.000 4.338 4.350 -0.019 0.000 0.291 193 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 193 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 193 E HN 0.000 8.351 8.360 -0.015 0.000 0.440