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 2b5y_11_A DATA FIRST_RESID 1 DATA SEQUENCE MKLRQPMPEL TGEKAWLNGE VTREQLIGEK PTLIHFWSIS CHLCKEAMPQ DATA SEQUENCE VNEFRDKYQD QLNVVAVHMP RSEDDLDPGK IKETAAEHDI TQPIFVDSDH DATA SEQUENCE ALTDAFENEY VPAYYVFDKT GQLRHFQAGG SGMKMLEKRV NRVLAETE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.336 4.480 -0.240 0.000 0.227 1 M C 0.000 176.170 176.300 -0.217 0.000 1.140 1 M CA 0.000 55.062 55.300 -0.396 0.000 0.988 1 M CB 0.000 32.136 32.600 -0.773 0.000 1.302 2 K N 2.469 122.815 120.400 -0.090 0.000 2.295 2 K HA -0.007 4.316 4.320 0.006 0.000 0.270 2 K C 0.742 177.327 176.600 -0.024 0.000 1.011 2 K CA -0.675 55.597 56.287 -0.024 0.000 0.953 2 K CB 1.051 33.545 32.500 -0.010 0.000 0.956 2 K HN 0.355 8.921 8.250 -0.077 -0.362 0.477 3 L N 3.050 124.272 121.223 -0.002 0.000 2.858 3 L HA -0.121 4.190 4.340 -0.048 0.000 0.243 3 L C -0.255 176.611 176.870 -0.007 0.000 1.416 3 L CA 1.029 55.859 54.840 -0.016 0.000 1.182 3 L CB -2.486 39.569 42.059 -0.006 0.000 1.564 3 L HN 0.620 8.857 8.230 0.012 0.000 0.436 4 R N -3.831 116.668 120.500 -0.002 0.000 2.834 4 R HA 0.215 4.574 4.340 0.033 0.000 0.129 4 R C -0.081 176.253 176.300 0.057 0.000 0.870 4 R CA -0.321 55.795 56.100 0.027 0.000 1.989 4 R CB 1.915 32.230 30.300 0.024 0.000 1.647 4 R HN 0.162 8.347 8.270 -0.019 0.074 0.512 5 Q N 1.894 121.730 119.800 0.059 0.000 2.432 5 Q HA 0.128 4.523 4.340 0.090 0.000 0.264 5 Q C -1.728 174.406 176.000 0.223 0.000 1.035 5 Q CA -0.231 55.639 55.803 0.112 0.000 0.908 5 Q CB 0.098 28.897 28.738 0.102 0.000 1.280 5 Q HN -0.500 7.783 8.270 0.022 0.000 0.455 6 P HA 0.119 4.898 4.420 0.297 -0.181 0.274 6 P C -0.367 177.127 177.300 0.324 0.000 1.256 6 P CA -0.530 62.718 63.100 0.246 0.000 0.795 6 P CB 0.961 32.734 31.700 0.123 0.000 1.038 7 M N -0.430 119.237 119.600 0.112 0.000 2.252 7 M HA -0.018 4.473 4.480 0.020 0.000 0.329 7 M C -0.934 175.349 176.300 -0.029 0.000 1.101 7 M CA 0.729 55.954 55.300 -0.126 0.000 1.117 7 M CB -0.289 32.028 32.600 -0.471 0.000 1.563 7 M HN -0.202 8.102 8.290 0.024 0.000 0.445 8 P HA 0.046 4.447 4.420 -0.032 0.000 0.302 8 P C -0.681 176.531 177.300 -0.147 0.000 1.301 8 P CA -0.620 62.420 63.100 -0.100 0.000 0.745 8 P CB 0.730 32.326 31.700 -0.174 0.000 1.331 9 E N -3.045 117.072 120.200 -0.138 0.000 2.516 9 E HA -0.161 4.145 4.350 -0.073 0.000 0.199 9 E C -0.185 176.314 176.600 -0.169 0.000 1.069 9 E CA 0.213 56.544 56.400 -0.114 0.000 0.876 9 E CB -0.638 29.012 29.700 -0.083 0.000 0.843 9 E HN 0.102 8.388 8.360 -0.124 0.000 0.530 10 L N -1.701 119.326 121.223 -0.327 0.000 3.746 10 L HA -0.279 3.615 4.340 -0.744 0.000 0.542 10 L C -0.998 175.574 176.870 -0.497 0.000 1.268 10 L CA -0.127 54.347 54.840 -0.610 0.000 0.818 10 L CB -1.996 39.594 42.059 -0.780 0.000 1.472 10 L HN -0.359 7.562 8.230 -0.320 0.117 0.843 11 T N -4.123 110.208 114.554 -0.371 0.000 2.906 11 T HA -0.132 4.086 4.350 -0.221 0.000 0.320 11 T C -0.268 174.258 174.700 -0.289 0.000 1.088 11 T CA 0.304 62.242 62.100 -0.270 0.000 1.120 11 T CB 0.835 69.582 68.868 -0.202 0.000 1.000 11 T HN -0.318 7.701 8.240 -0.368 0.000 0.550 12 G N 2.961 111.622 108.800 -0.232 0.000 5.061 12 G HA2 0.142 4.050 3.960 -0.172 0.000 0.213 12 G HA3 0.142 4.034 3.960 -0.114 0.000 0.213 12 G C -0.294 174.455 174.900 -0.251 0.000 1.463 12 G CA 0.258 45.240 45.100 -0.196 0.000 0.617 12 G HN 0.152 8.297 8.290 -0.242 0.000 0.289 13 E N 2.070 122.150 120.200 -0.198 0.000 2.409 13 E HA -0.279 3.942 4.350 -0.215 0.000 0.198 13 E C 0.487 176.998 176.600 -0.148 0.000 1.024 13 E CA 1.699 57.993 56.400 -0.176 0.000 0.861 13 E CB -0.315 29.309 29.700 -0.126 0.000 0.788 13 E HN 0.406 8.664 8.360 -0.171 0.000 0.521 14 K N -3.020 117.299 120.400 -0.135 0.000 2.288 14 K HA -0.115 4.151 4.320 -0.090 0.000 0.201 14 K C -0.942 175.591 176.600 -0.112 0.000 1.048 14 K CA 0.566 56.789 56.287 -0.107 0.000 0.956 14 K CB 1.244 33.689 32.500 -0.091 0.000 0.746 14 K HN -0.585 7.525 8.250 -0.143 0.055 0.461 15 A N -3.467 119.253 122.820 -0.166 0.000 2.554 15 A HA -0.104 4.029 4.320 -0.312 0.000 0.477 15 A C -2.363 175.111 177.584 -0.183 0.000 0.682 15 A CA -0.424 51.499 52.037 -0.191 0.000 0.439 15 A CB -0.216 18.749 19.000 -0.059 0.000 2.498 15 A HN -0.388 7.505 8.150 -0.206 0.133 0.501 16 W N -2.310 118.958 121.300 -0.054 0.000 2.112 16 W HA -0.072 4.494 4.660 -0.157 0.000 0.349 16 W C -0.499 175.969 176.519 -0.085 0.000 1.289 16 W CA 0.510 57.792 57.345 -0.105 0.000 1.256 16 W CB 0.781 30.174 29.460 -0.112 0.000 1.148 16 W HN -0.004 8.163 8.180 -0.021 0.000 0.590 17 L N -0.893 120.443 121.223 0.188 0.000 2.556 17 L HA 0.144 4.537 4.340 0.088 0.000 0.257 17 L C -1.030 175.875 176.870 0.058 0.000 0.955 17 L CA -0.229 54.670 54.840 0.099 0.000 0.850 17 L CB 3.443 45.553 42.059 0.086 0.000 1.398 17 L HN -0.113 8.235 8.230 0.195 0.000 0.412 18 N N -0.278 118.442 118.700 0.033 0.000 2.922 18 N HA -0.322 4.420 4.740 0.003 0.000 0.231 18 N C -1.170 174.313 175.510 -0.044 0.000 0.889 18 N CA 1.380 54.434 53.050 0.006 0.000 1.027 18 N CB -0.212 38.294 38.487 0.032 0.000 1.059 18 N HN 0.718 9.120 8.380 0.036 0.000 0.613 19 G N -4.569 104.177 108.800 -0.090 0.000 2.327 19 G HA2 -0.019 3.818 3.960 -0.205 0.000 0.291 19 G HA3 -0.019 3.835 3.960 -0.178 0.000 0.291 19 G C -3.609 171.067 174.900 -0.374 0.000 1.290 19 G CA -0.339 44.642 45.100 -0.199 0.000 0.857 19 G HN -0.589 7.521 8.290 -0.052 0.149 0.520 20 E N -1.456 118.377 120.200 -0.611 0.000 2.275 20 E HA 0.329 3.618 4.350 -1.768 0.000 0.270 20 E C -1.869 174.286 176.600 -0.742 0.000 0.882 20 E CA -0.826 54.817 56.400 -1.261 0.000 0.758 20 E CB 1.913 30.676 29.700 -1.562 0.000 1.195 20 E HN -0.014 8.081 8.360 -0.441 0.000 0.419 21 V N -1.465 118.098 119.914 -0.584 0.000 3.242 21 V HA 0.543 4.583 4.120 -0.133 0.000 0.298 21 V C -2.009 174.211 176.094 0.210 0.000 1.352 21 V CA -1.939 60.286 62.300 -0.126 0.000 1.052 21 V CB 3.450 35.243 31.823 -0.050 0.000 1.101 21 V HN -0.233 7.499 8.190 -0.763 0.000 0.446 22 T N -2.555 112.122 114.554 0.204 0.000 2.778 22 T HA 0.338 4.923 4.350 0.391 0.000 0.293 22 T C 0.535 175.313 174.700 0.130 0.000 1.144 22 T CA -1.706 60.539 62.100 0.242 0.000 1.010 22 T CB 2.910 71.875 68.868 0.162 0.000 1.325 22 T HN -0.396 7.910 8.240 0.110 0.000 0.515 23 R N 1.231 121.761 120.500 0.051 0.000 2.096 23 R HA -0.332 3.966 4.340 -0.070 0.000 0.240 23 R C 1.185 177.489 176.300 0.007 0.000 1.139 23 R CA 3.562 59.649 56.100 -0.022 0.000 0.952 23 R CB -0.096 30.174 30.300 -0.051 0.000 0.854 23 R HN 0.619 8.919 8.270 0.050 0.000 0.436 24 E N -2.671 117.544 120.200 0.025 0.000 2.415 24 E HA -0.074 4.289 4.350 0.021 0.000 0.197 24 E C 1.972 178.587 176.600 0.024 0.000 1.007 24 E CA 1.152 57.566 56.400 0.024 0.000 0.890 24 E CB -0.055 29.660 29.700 0.024 0.000 0.891 24 E HN -0.557 7.813 8.360 0.036 0.012 0.496 25 Q N -0.950 118.867 119.800 0.028 0.000 2.226 25 Q HA -0.215 4.129 4.340 0.006 0.000 0.204 25 Q C 0.865 176.872 176.000 0.011 0.000 0.975 25 Q CA 2.588 58.398 55.803 0.012 0.000 0.866 25 Q CB 0.317 29.054 28.738 -0.002 0.000 0.915 25 Q HN 0.006 8.301 8.270 0.041 0.000 0.440 26 L N -9.546 111.691 121.223 0.024 0.000 3.039 26 L HA 0.316 4.670 4.340 0.022 0.000 0.269 26 L C -0.362 176.530 176.870 0.037 0.000 1.169 26 L CA -1.027 53.830 54.840 0.029 0.000 0.986 26 L CB 0.341 42.422 42.059 0.038 0.000 1.377 26 L HN -0.809 7.416 8.230 0.031 0.023 0.575 27 I N 0.004 120.595 120.570 0.035 0.000 2.836 27 I HA -0.350 3.850 4.170 0.049 0.000 0.285 27 I C 1.059 177.198 176.117 0.037 0.000 1.174 27 I CA 0.828 62.152 61.300 0.040 0.000 1.405 27 I CB 0.026 38.047 38.000 0.035 0.000 1.385 27 I HN -0.827 7.401 8.210 0.030 0.000 0.594 28 G N 4.920 113.745 108.800 0.042 0.000 3.768 28 G HA2 -0.119 3.863 3.960 0.036 0.000 0.214 28 G HA3 -0.119 3.860 3.960 0.032 0.000 0.214 28 G C -1.742 173.181 174.900 0.039 0.000 1.058 28 G CA 1.096 46.218 45.100 0.037 0.000 0.890 28 G HN 0.150 8.470 8.290 0.050 0.000 0.393 29 E N -0.895 119.330 120.200 0.042 0.000 2.617 29 E HA 0.143 4.516 4.350 0.038 0.000 0.208 29 E C -1.205 175.422 176.600 0.046 0.000 0.888 29 E CA -0.033 56.391 56.400 0.040 0.000 1.485 29 E CB 2.179 31.899 29.700 0.033 0.000 1.482 29 E HN 0.143 8.529 8.360 0.043 0.000 0.813 30 K N 0.235 120.667 120.400 0.054 0.000 2.213 30 K HA 0.478 4.831 4.320 0.054 0.000 0.270 30 K C -1.951 174.696 176.600 0.078 0.000 1.002 30 K CA -3.616 52.708 56.287 0.062 0.000 0.868 30 K CB -0.785 31.754 32.500 0.066 0.000 1.093 30 K HN -0.058 8.225 8.250 0.054 0.000 0.454 31 P HA -0.100 4.421 4.420 0.128 -0.024 0.269 31 P C -1.213 176.171 177.300 0.140 0.000 1.217 31 P CA 0.385 63.551 63.100 0.110 0.000 0.783 31 P CB 0.723 32.471 31.700 0.080 0.000 0.898 32 T N 0.923 115.600 114.554 0.204 0.000 2.861 32 T HA 0.417 5.041 4.350 0.194 -0.158 0.287 32 T C -2.061 172.847 174.700 0.346 0.000 1.003 32 T CA -0.180 62.056 62.100 0.227 0.000 0.977 32 T CB 3.254 72.212 68.868 0.149 0.000 0.996 32 T HN 0.508 8.900 8.240 0.253 0.000 0.448 33 L N 7.281 128.707 121.223 0.339 0.000 2.381 33 L HA 0.791 5.600 4.340 0.498 -0.170 0.274 33 L C -2.802 174.364 176.870 0.493 0.000 0.988 33 L CA -1.252 53.841 54.840 0.422 0.000 0.824 33 L CB 3.823 46.062 42.059 0.300 0.000 1.263 33 L HN 0.835 9.134 8.230 0.290 0.104 0.410 34 I N 5.364 126.311 120.570 0.629 0.000 2.404 34 I HA 0.548 5.211 4.170 0.504 -0.191 0.293 34 I C -1.835 174.773 176.117 0.818 0.000 0.992 34 I CA -1.462 60.218 61.300 0.633 0.000 1.149 34 I CB 2.367 40.735 38.000 0.614 0.000 1.315 34 I HN 0.912 9.564 8.210 0.737 0.000 0.446 35 H N 3.292 122.777 119.070 0.692 0.000 2.600 35 H HA 0.764 6.007 4.556 0.895 -0.149 0.357 35 H C -1.444 174.355 175.328 0.785 0.000 1.106 35 H CA -2.965 53.559 56.048 0.794 0.000 1.193 35 H CB 2.453 32.651 29.762 0.727 0.000 1.594 35 H HN 0.165 8.685 8.280 0.400 0.000 0.526 36 F N 1.732 122.015 119.950 0.555 0.000 2.385 36 F HA 0.692 5.549 4.527 0.190 -0.216 0.336 36 F C -0.238 175.859 175.800 0.495 0.000 1.100 36 F CA -0.632 57.581 58.000 0.355 0.000 1.116 36 F CB 2.340 41.515 39.000 0.291 0.000 1.166 36 F HN 0.775 9.602 8.300 1.061 0.108 0.511 37 W N 0.221 121.670 121.300 0.249 0.000 2.923 37 W HA 0.614 5.407 4.660 0.222 0.000 0.373 37 W C -2.830 173.642 176.519 -0.078 0.000 1.205 37 W CA -1.466 55.987 57.345 0.180 0.000 1.180 37 W CB 2.769 32.398 29.460 0.281 0.000 1.477 37 W HN 0.742 8.802 8.180 -0.199 0.000 0.581 38 S N -2.438 113.193 115.700 -0.115 0.000 2.625 38 S HA 0.444 3.960 4.470 -1.589 0.000 0.271 38 S C -0.124 174.579 174.600 0.172 0.000 1.161 38 S CA -1.527 56.340 58.200 -0.555 0.000 0.820 38 S CB 3.365 66.234 63.200 -0.551 0.000 1.137 38 S HN -0.341 8.184 8.310 0.358 0.000 0.470 39 I N -5.545 115.220 120.570 0.325 0.000 3.241 39 I HA 0.055 4.480 4.170 0.425 0.000 0.280 39 I C 0.490 176.712 176.117 0.174 0.000 1.320 39 I CA 1.477 62.975 61.300 0.330 0.000 1.413 39 I CB -0.169 37.995 38.000 0.273 0.000 1.060 39 I HN -0.066 8.517 8.210 0.622 0.000 0.500 40 S N -1.143 114.614 115.700 0.094 0.000 2.653 40 S HA 0.087 4.589 4.470 0.053 0.000 0.259 40 S C 0.541 175.089 174.600 -0.087 0.000 1.076 40 S CA 0.030 58.241 58.200 0.019 0.000 1.051 40 S CB 1.929 65.127 63.200 -0.003 0.000 0.994 40 S HN -0.315 8.031 8.310 0.064 0.003 0.552 41 C N 4.055 123.312 119.300 -0.071 0.000 2.642 41 C HA -0.057 4.186 4.460 -0.361 0.000 0.420 41 C C 0.797 175.749 174.990 -0.062 0.000 1.349 41 C CA -0.818 58.115 59.018 -0.143 0.000 1.821 41 C CB -0.938 26.801 27.740 -0.003 0.000 2.637 41 C HN -0.626 7.599 8.230 -0.010 0.000 0.605 42 H N 0.791 119.922 119.070 0.101 0.000 2.563 42 H HA -0.241 4.364 4.556 0.083 0.000 0.272 42 H C 1.092 176.476 175.328 0.093 0.000 1.005 42 H CA 1.931 58.032 56.048 0.088 0.000 1.171 42 H CB -0.214 29.593 29.762 0.075 0.000 1.351 42 H HN 0.543 8.544 8.280 -0.465 0.000 0.602 43 L N -1.560 119.776 121.223 0.189 0.000 2.840 43 L HA 0.285 4.714 4.340 0.149 0.000 0.249 43 L C 0.889 177.861 176.870 0.170 0.000 1.119 43 L CA 0.933 55.873 54.840 0.167 0.000 0.930 43 L CB -0.376 41.783 42.059 0.167 0.000 1.295 43 L HN -0.108 8.148 8.230 0.161 0.071 0.534 44 C N 1.921 121.334 119.300 0.188 0.000 2.410 44 C HA -0.368 4.257 4.460 0.276 0.000 0.281 44 C C 1.206 176.272 174.990 0.126 0.000 1.318 44 C CA 3.151 62.305 59.018 0.226 0.000 1.776 44 C CB -2.131 25.783 27.740 0.290 0.000 1.942 44 C HN -0.092 8.139 8.230 0.170 0.101 0.508 45 K N -0.649 119.805 120.400 0.090 0.000 2.280 45 K HA -0.297 3.983 4.320 -0.066 0.000 0.202 45 K C 1.005 177.615 176.600 0.016 0.000 1.047 45 K CA 2.956 59.257 56.287 0.024 0.000 0.942 45 K CB -1.130 31.411 32.500 0.069 0.000 0.739 45 K HN -0.622 7.687 8.250 0.119 0.013 0.457 46 E N -2.394 117.835 120.200 0.047 0.000 2.216 46 E HA 0.037 4.401 4.350 0.024 0.000 0.192 46 E C 1.781 178.378 176.600 -0.005 0.000 0.973 46 E CA 1.135 57.553 56.400 0.030 0.000 0.851 46 E CB 0.676 30.406 29.700 0.049 0.000 0.804 46 E HN -0.274 7.957 8.360 0.081 0.178 0.477 47 A N 1.189 124.024 122.820 0.024 0.000 1.858 47 A HA -0.318 3.986 4.320 -0.026 0.000 0.216 47 A C 1.904 179.384 177.584 -0.174 0.000 1.190 47 A CA 3.288 55.319 52.037 -0.011 0.000 0.617 47 A CB -0.630 18.466 19.000 0.159 0.000 0.827 47 A HN -0.278 7.839 8.150 0.080 0.081 0.443 48 M N -2.690 116.789 119.600 -0.201 0.000 2.082 48 M HA -0.397 3.808 4.480 -0.460 0.000 0.258 48 M C -1.018 175.134 176.300 -0.246 0.000 1.069 48 M CA 6.283 61.378 55.300 -0.343 0.000 1.102 48 M CB -2.188 30.129 32.600 -0.471 0.000 1.336 48 M HN 0.112 8.330 8.290 -0.121 0.000 0.404 49 P HA -0.180 4.221 4.420 -0.032 0.000 0.217 49 P C 1.814 179.003 177.300 -0.185 0.000 1.150 49 P CA 2.791 65.850 63.100 -0.068 0.000 0.832 49 P CB -0.685 31.024 31.700 0.016 0.000 0.787 50 Q N -1.570 118.099 119.800 -0.220 0.000 2.123 50 Q HA -0.297 3.939 4.340 -0.174 0.000 0.199 50 Q C 2.126 177.681 176.000 -0.741 0.000 0.966 50 Q CA 3.259 58.902 55.803 -0.266 0.000 0.845 50 Q CB 0.061 28.737 28.738 -0.103 0.000 0.907 50 Q HN -0.707 7.455 8.270 -0.181 0.000 0.439 51 V N -0.004 119.331 119.914 -0.965 0.000 2.287 51 V HA -0.528 1.679 4.120 -3.189 0.000 0.248 51 V C 1.575 177.101 176.094 -0.946 0.000 1.053 51 V CA 4.629 66.036 62.300 -1.489 0.000 1.027 51 V CB -0.674 30.594 31.823 -0.925 0.000 0.646 51 V HN 0.551 8.270 8.190 -0.612 0.105 0.447 52 N N -0.593 117.800 118.700 -0.511 0.000 2.104 52 N HA -0.355 4.236 4.740 -0.248 0.000 0.190 52 N C 2.417 177.766 175.510 -0.269 0.000 1.024 52 N CA 3.237 56.108 53.050 -0.298 0.000 0.853 52 N CB 0.066 38.441 38.487 -0.187 0.000 1.008 52 N HN -0.141 7.971 8.380 -0.447 0.000 0.424 53 E N 0.834 120.862 120.200 -0.287 0.000 2.007 53 E HA -0.388 3.872 4.350 -0.150 0.000 0.194 53 E C 2.313 178.817 176.600 -0.160 0.000 0.999 53 E CA 3.123 59.410 56.400 -0.188 0.000 0.811 53 E CB 0.058 29.685 29.700 -0.122 0.000 0.762 53 E HN -0.476 7.615 8.360 -0.325 0.074 0.450 54 F N -2.658 117.235 119.950 -0.094 0.000 2.293 54 F HA -0.159 4.177 4.527 -0.318 0.000 0.300 54 F C 1.763 177.529 175.800 -0.057 0.000 1.086 54 F CA 1.136 59.089 58.000 -0.078 0.000 1.375 54 F CB -0.962 38.138 39.000 0.166 0.000 1.045 54 F HN 0.249 8.330 8.300 -0.365 0.000 0.516 55 R N 0.896 121.460 120.500 0.106 0.000 2.080 55 R HA -0.507 3.993 4.340 0.266 0.000 0.236 55 R C 1.218 177.527 176.300 0.015 0.000 1.137 55 R CA 3.420 59.584 56.100 0.106 0.000 0.943 55 R CB -0.853 29.439 30.300 -0.013 0.000 0.846 55 R HN 0.388 8.477 8.270 -0.276 0.015 0.431 56 D N -1.876 118.478 120.400 -0.078 0.000 2.123 56 D HA -0.188 4.419 4.640 -0.055 0.000 0.200 56 D C 1.578 177.781 176.300 -0.162 0.000 0.976 56 D CA 2.730 56.673 54.000 -0.095 0.000 0.831 56 D CB -0.080 40.659 40.800 -0.102 0.000 0.974 56 D HN -0.408 7.798 8.370 -0.114 0.095 0.469 57 K N -2.164 118.035 120.400 -0.335 0.000 2.147 57 K HA -0.248 3.840 4.320 -0.386 0.000 0.205 57 K C 1.654 177.882 176.600 -0.619 0.000 1.049 57 K CA 2.561 58.462 56.287 -0.644 0.000 0.936 57 K CB 0.437 32.212 32.500 -1.208 0.000 0.722 57 K HN -0.041 8.027 8.250 -0.303 0.000 0.446 58 Y N -5.299 115.057 120.300 0.092 0.000 2.626 58 Y HA 0.311 4.896 4.550 0.060 0.000 0.248 58 Y C 0.838 176.789 175.900 0.085 0.000 1.147 58 Y CA -2.116 56.033 58.100 0.083 0.000 1.219 58 Y CB -0.618 37.893 38.460 0.084 0.000 1.279 58 Y HN -0.249 7.848 8.280 -0.286 0.011 0.541 59 Q N 1.018 120.903 119.800 0.141 0.000 2.268 59 Q HA -0.312 4.117 4.340 0.148 0.000 0.210 59 Q C 0.742 176.804 176.000 0.103 0.000 0.988 59 Q CA 2.466 58.339 55.803 0.117 0.000 0.883 59 Q CB -0.960 27.817 28.738 0.065 0.000 0.911 59 Q HN -0.227 8.090 8.270 0.078 0.000 0.430 60 D N -4.391 116.067 120.400 0.097 0.000 2.349 60 D HA -0.084 4.596 4.640 0.065 0.000 0.214 60 D C -0.250 176.103 176.300 0.089 0.000 1.063 60 D CA 0.285 54.332 54.000 0.078 0.000 0.847 60 D CB -0.014 40.821 40.800 0.059 0.000 0.933 60 D HN 0.253 8.654 8.370 0.099 0.029 0.513 61 Q N -4.006 115.868 119.800 0.123 0.000 2.210 61 Q HA 0.138 4.528 4.340 0.084 0.000 0.252 61 Q C -1.282 174.781 176.000 0.105 0.000 0.811 61 Q CA -0.206 55.665 55.803 0.113 0.000 0.953 61 Q CB 2.950 31.778 28.738 0.151 0.000 1.136 61 Q HN -0.065 8.105 8.270 0.156 0.193 0.491 62 L N -1.003 120.304 121.223 0.140 0.000 2.438 62 L HA 0.353 4.879 4.340 0.107 -0.123 0.270 62 L C -2.076 174.886 176.870 0.154 0.000 0.972 62 L CA -0.833 54.092 54.840 0.141 0.000 0.831 62 L CB 3.624 45.792 42.059 0.183 0.000 1.273 62 L HN -0.292 8.037 8.230 0.166 0.000 0.405 63 N N 7.445 126.232 118.700 0.144 0.000 3.050 63 N HA 0.085 4.904 4.740 0.132 0.000 0.289 63 N C -1.324 174.306 175.510 0.201 0.000 1.209 63 N CA -0.820 52.319 53.050 0.148 0.000 1.154 63 N CB -1.032 37.529 38.487 0.123 0.000 1.444 63 N HN 0.645 9.106 8.380 0.135 0.000 0.529 64 V N 3.926 123.982 119.914 0.237 0.000 2.555 64 V HA 0.115 4.617 4.120 0.353 -0.170 0.286 64 V C -1.151 175.119 176.094 0.295 0.000 1.044 64 V CA 0.317 62.811 62.300 0.322 0.000 1.026 64 V CB 0.965 33.030 31.823 0.404 0.000 0.981 64 V HN -0.575 7.708 8.190 0.216 0.036 0.480 65 V N 1.587 121.707 119.914 0.343 0.000 3.181 65 V HA 0.745 5.114 4.120 0.238 -0.106 0.308 65 V C -2.303 173.963 176.094 0.285 0.000 1.214 65 V CA -2.976 59.502 62.300 0.296 0.000 1.053 65 V CB 3.493 35.502 31.823 0.310 0.000 1.069 65 V HN 0.552 8.988 8.190 0.409 0.000 0.441 66 A N -1.657 121.272 122.820 0.182 0.000 2.485 66 A HA 0.980 5.219 4.320 -0.406 -0.163 0.292 66 A C -2.068 175.572 177.584 0.093 0.000 1.147 66 A CA -2.218 49.783 52.037 -0.060 0.000 0.750 66 A CB 3.990 22.995 19.000 0.008 0.000 1.331 66 A HN 0.383 8.662 8.150 0.215 0.000 0.419 67 V N -1.504 118.339 119.914 -0.119 0.000 2.569 67 V HA 0.563 4.795 4.120 -0.173 -0.215 0.301 67 V C -1.723 173.990 176.094 -0.634 0.000 1.044 67 V CA -1.491 60.546 62.300 -0.440 0.000 0.874 67 V CB 3.161 34.225 31.823 -1.264 0.000 1.002 67 V HN 0.573 8.687 8.190 -0.128 0.000 0.424 68 H N 9.035 127.727 119.070 -0.630 0.000 2.620 68 H HA 0.561 4.424 4.556 -1.471 -0.190 0.313 68 H C -1.906 173.076 175.328 -0.577 0.000 1.075 68 H CA -1.353 54.144 56.048 -0.918 0.000 1.397 68 H CB 2.420 31.698 29.762 -0.805 0.000 1.446 68 H HN 0.672 8.807 8.280 -0.242 0.000 0.493 69 M N 7.653 126.668 119.600 -0.975 0.000 2.085 69 M HA 0.375 4.639 4.480 -0.360 0.000 0.309 69 M C -2.870 173.159 176.300 -0.452 0.000 0.947 69 M CA -4.208 50.801 55.300 -0.486 0.000 0.918 69 M CB 1.323 33.821 32.600 -0.169 0.000 1.504 69 M HN 0.098 7.584 8.290 -1.340 0.000 0.420 70 P HA -0.091 4.448 4.420 -0.072 -0.162 0.256 70 P C -0.774 176.417 177.300 -0.182 0.000 1.173 70 P CA 0.393 63.389 63.100 -0.174 0.000 0.768 70 P CB 0.071 31.686 31.700 -0.142 0.000 0.758 71 R N 3.098 123.535 120.500 -0.106 0.000 2.195 71 R HA 0.046 4.360 4.340 -0.043 0.000 0.197 71 R C -0.497 175.795 176.300 -0.014 0.000 0.990 71 R CA 0.795 56.862 56.100 -0.055 0.000 1.048 71 R CB 1.595 31.861 30.300 -0.058 0.000 0.997 71 R HN 0.599 9.196 8.270 -0.090 -0.381 0.502 72 S N -3.573 112.121 115.700 -0.010 0.000 2.625 72 S HA 0.209 4.686 4.470 0.011 0.000 0.271 72 S C -0.450 174.153 174.600 0.006 0.000 1.161 72 S CA -1.449 56.755 58.200 0.006 0.000 0.820 72 S CB 2.791 65.999 63.200 0.013 0.000 1.137 72 S HN -0.893 7.409 8.310 -0.014 0.000 0.470 73 E N 2.095 122.300 120.200 0.009 0.000 2.085 73 E HA -0.306 4.045 4.350 0.001 0.000 0.194 73 E C 1.313 177.919 176.600 0.009 0.000 0.994 73 E CA 2.980 59.384 56.400 0.007 0.000 0.801 73 E CB 0.069 29.774 29.700 0.008 0.000 0.743 73 E HN 0.493 8.861 8.360 0.013 0.000 0.453 74 D N -4.466 115.944 120.400 0.016 0.000 2.352 74 D HA -0.101 4.550 4.640 0.018 0.000 0.232 74 D C -0.132 176.185 176.300 0.028 0.000 1.055 74 D CA 1.073 55.086 54.000 0.022 0.000 0.891 74 D CB -0.488 40.330 40.800 0.029 0.000 0.897 74 D HN 0.203 8.580 8.370 0.018 0.004 0.529 75 D N -2.090 118.326 120.400 0.027 0.000 2.479 75 D HA 0.101 4.783 4.640 0.070 0.000 0.216 75 D C 1.118 177.447 176.300 0.049 0.000 1.110 75 D CA 0.176 54.209 54.000 0.054 0.000 0.841 75 D CB 1.155 41.981 40.800 0.042 0.000 1.040 75 D HN -0.459 7.696 8.370 0.017 0.225 0.505 76 L N -1.838 119.387 121.223 0.004 0.000 2.313 76 L HA -0.065 4.260 4.340 -0.025 0.000 0.214 76 L C 0.026 176.857 176.870 -0.065 0.000 1.119 76 L CA 1.108 55.932 54.840 -0.028 0.000 0.809 76 L CB 0.271 42.316 42.059 -0.024 0.000 0.933 76 L HN -0.779 7.343 8.230 0.004 0.111 0.449 77 D N 0.729 121.099 120.400 -0.049 0.000 2.536 77 D HA -0.070 4.550 4.640 -0.034 0.000 0.260 77 D C -0.382 175.872 176.300 -0.077 0.000 1.270 77 D CA -0.689 53.284 54.000 -0.045 0.000 0.934 77 D CB 1.078 41.867 40.800 -0.019 0.000 1.129 77 D HN -0.448 7.867 8.370 -0.025 0.040 0.533 78 P HA -0.102 4.249 4.420 -0.116 0.000 0.221 78 P C 1.254 178.525 177.300 -0.048 0.000 1.150 78 P CA 1.470 64.525 63.100 -0.074 0.000 0.800 78 P CB 0.475 32.145 31.700 -0.051 0.000 0.787 79 G N -0.816 107.968 108.800 -0.027 0.000 2.404 79 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.215 79 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.215 79 G C 1.046 175.947 174.900 0.001 0.000 1.174 79 G CA 1.675 46.771 45.100 -0.008 0.000 0.780 79 G HN 0.115 8.552 8.290 -0.027 -0.163 0.537 80 K N 2.121 122.519 120.400 -0.003 0.000 2.217 80 K HA -0.159 4.185 4.320 0.041 0.000 0.202 80 K C 2.231 178.849 176.600 0.031 0.000 1.051 80 K CA 2.569 58.870 56.287 0.024 0.000 0.952 80 K CB 0.178 32.697 32.500 0.032 0.000 0.736 80 K HN -0.243 8.351 8.250 -0.014 -0.352 0.453 81 I N 0.112 120.654 120.570 -0.047 0.000 2.142 81 I HA -0.510 3.672 4.170 0.020 0.000 0.240 81 I C 1.499 177.666 176.117 0.082 0.000 1.078 81 I CA 4.641 65.904 61.300 -0.062 0.000 1.343 81 I CB -0.131 37.651 38.000 -0.363 0.000 1.046 81 I HN 0.199 8.354 8.210 -0.092 0.000 0.405 82 K N 0.100 120.521 120.400 0.035 0.000 2.020 82 K HA -0.413 3.951 4.320 0.073 0.000 0.212 82 K C 2.265 178.907 176.600 0.070 0.000 1.050 82 K CA 3.035 59.355 56.287 0.055 0.000 0.929 82 K CB -0.681 31.834 32.500 0.025 0.000 0.714 82 K HN -0.640 7.603 8.250 -0.012 0.000 0.443 83 E N -2.982 117.256 120.200 0.063 0.000 2.112 83 E HA -0.157 4.223 4.350 0.050 0.000 0.190 83 E C 2.507 179.166 176.600 0.098 0.000 0.979 83 E CA 2.408 58.846 56.400 0.063 0.000 0.814 83 E CB -0.243 29.486 29.700 0.048 0.000 0.762 83 E HN 0.163 8.443 8.360 0.048 0.109 0.460 84 T N 3.207 117.845 114.554 0.141 0.000 2.788 84 T HA -0.391 4.097 4.350 0.230 0.000 0.268 84 T C 1.591 176.412 174.700 0.201 0.000 1.044 84 T CA 4.861 67.088 62.100 0.211 0.000 1.139 84 T CB -0.181 68.830 68.868 0.238 0.000 0.867 84 T HN 0.313 8.517 8.240 0.130 0.114 0.454 85 A N 0.856 123.772 122.820 0.160 0.000 1.940 85 A HA -0.422 3.889 4.320 -0.016 0.000 0.219 85 A C 1.255 178.872 177.584 0.054 0.000 1.176 85 A CA 3.234 55.319 52.037 0.079 0.000 0.631 85 A CB -0.957 18.118 19.000 0.126 0.000 0.814 85 A HN 0.080 8.346 8.150 0.194 0.000 0.446 86 A N -1.926 120.929 122.820 0.058 0.000 1.929 86 A HA -0.287 4.040 4.320 0.012 0.000 0.216 86 A C 2.798 180.386 177.584 0.007 0.000 1.176 86 A CA 2.534 54.586 52.037 0.025 0.000 0.628 86 A CB -0.740 18.273 19.000 0.022 0.000 0.816 86 A HN -0.364 7.703 8.150 0.076 0.129 0.444 87 E N -1.772 118.445 120.200 0.028 0.000 2.204 87 E HA -0.221 4.082 4.350 -0.078 0.000 0.194 87 E C 1.465 177.938 176.600 -0.211 0.000 0.989 87 E CA 2.199 58.564 56.400 -0.058 0.000 0.824 87 E CB 0.116 29.808 29.700 -0.013 0.000 0.756 87 E HN 0.001 8.329 8.360 0.076 0.078 0.477 88 H N -4.327 114.711 119.070 -0.055 0.000 2.594 88 H HA 0.282 4.792 4.556 -0.077 0.000 0.279 88 H C -1.325 173.934 175.328 -0.115 0.000 1.042 88 H CA -0.283 55.710 56.048 -0.091 0.000 1.177 88 H CB 0.663 30.353 29.762 -0.120 0.000 1.524 88 H HN -0.539 7.823 8.280 0.165 0.017 0.537 89 D N -2.094 118.293 120.400 -0.022 0.000 2.723 89 D HA -0.354 4.265 4.640 -0.035 0.000 0.236 89 D C -1.395 174.869 176.300 -0.060 0.000 1.138 89 D CA 1.169 55.142 54.000 -0.045 0.000 0.676 89 D CB -1.116 39.647 40.800 -0.062 0.000 1.069 89 D HN -0.477 7.702 8.370 -0.014 0.183 0.430 90 I N -1.859 118.673 120.570 -0.063 0.000 2.308 90 I HA -0.065 4.037 4.170 -0.113 0.000 0.293 90 I C -0.371 175.730 176.117 -0.026 0.000 1.078 90 I CA 0.393 61.639 61.300 -0.091 0.000 1.292 90 I CB -0.748 37.137 38.000 -0.192 0.000 1.423 90 I HN 0.104 8.291 8.210 -0.038 0.000 0.493 91 T N 2.309 116.856 114.554 -0.011 0.000 2.975 91 T HA 0.019 4.375 4.350 0.010 0.000 0.261 91 T C -0.038 174.678 174.700 0.027 0.000 0.984 91 T CA -0.492 61.611 62.100 0.007 0.000 0.911 91 T CB 1.339 70.203 68.868 -0.006 0.000 1.127 91 T HN -0.011 8.214 8.240 -0.024 0.000 0.514 92 Q N 1.040 120.871 119.800 0.053 0.000 2.432 92 Q HA 0.040 4.418 4.340 0.064 0.000 0.264 92 Q C -1.719 174.322 176.000 0.068 0.000 1.035 92 Q CA -1.473 54.379 55.803 0.082 0.000 0.908 92 Q CB -0.949 27.881 28.738 0.153 0.000 1.280 92 Q HN -0.441 7.860 8.270 0.051 0.000 0.455 93 P HA -0.141 4.258 4.420 -0.034 0.000 0.264 93 P C -1.860 175.450 177.300 0.017 0.000 1.183 93 P CA 0.768 63.854 63.100 -0.023 0.000 0.763 93 P CB 0.477 32.116 31.700 -0.101 0.000 0.807 94 I N 1.012 121.588 120.570 0.009 0.000 2.468 94 I HA 0.200 4.655 4.170 0.158 -0.190 0.285 94 I C -1.203 174.922 176.117 0.014 0.000 1.039 94 I CA -0.825 60.536 61.300 0.102 0.000 1.074 94 I CB 2.775 40.915 38.000 0.233 0.000 1.228 94 I HN 0.653 8.760 8.210 -0.010 0.097 0.436 95 F N 6.929 126.909 119.950 0.050 0.000 2.459 95 F HA -0.058 4.458 4.527 -0.020 0.000 0.346 95 F C -0.864 174.857 175.800 -0.132 0.000 1.128 95 F CA 0.661 58.623 58.000 -0.064 0.000 1.268 95 F CB 1.146 40.041 39.000 -0.176 0.000 1.161 95 F HN 0.793 9.169 8.300 0.300 0.103 0.583 96 V N 1.092 121.011 119.914 0.009 0.000 2.407 96 V HA 0.324 4.550 4.120 -0.069 -0.147 0.291 96 V C -1.271 174.760 176.094 -0.106 0.000 1.018 96 V CA -1.422 60.844 62.300 -0.057 0.000 0.842 96 V CB 1.261 33.049 31.823 -0.058 0.000 0.996 96 V HN -0.019 8.154 8.190 -0.028 0.000 0.426 97 D N 6.618 126.931 120.400 -0.144 0.000 2.341 97 D HA 0.098 4.647 4.640 -0.152 0.000 0.245 97 D C 0.006 176.235 176.300 -0.119 0.000 1.106 97 D CA 0.000 53.909 54.000 -0.152 0.000 0.905 97 D CB 2.111 42.803 40.800 -0.181 0.000 1.202 97 D HN 0.057 8.330 8.370 -0.162 0.000 0.426 98 S N 1.935 117.571 115.700 -0.106 0.000 2.456 98 S HA 0.005 4.428 4.470 -0.079 0.000 0.224 98 S C -0.071 174.481 174.600 -0.079 0.000 1.035 98 S CA 0.748 58.897 58.200 -0.084 0.000 0.940 98 S CB 1.104 64.260 63.200 -0.074 0.000 0.799 98 S HN 0.309 8.556 8.310 -0.106 0.000 0.508 99 D N 1.554 121.904 120.400 -0.083 0.000 2.540 99 D HA 0.060 4.595 4.640 -0.174 0.000 0.194 99 D C -1.710 174.606 176.300 0.027 0.000 1.291 99 D CA 1.084 55.045 54.000 -0.064 0.000 1.158 99 D CB 0.003 40.812 40.800 0.016 0.000 1.474 99 D HN -0.540 8.095 8.370 -0.084 -0.315 0.578 100 H N -1.609 117.455 119.070 -0.010 0.000 3.329 100 H HA -0.545 4.045 4.556 0.056 0.000 0.245 100 H C 0.165 175.490 175.328 -0.005 0.000 1.099 100 H CA 1.857 57.911 56.048 0.011 0.000 1.186 100 H CB -2.066 27.694 29.762 -0.004 0.000 1.243 100 H HN 0.256 8.313 8.280 -0.372 0.000 0.319 101 A N -0.971 121.876 122.820 0.045 0.000 1.873 101 A HA -0.372 3.949 4.320 0.001 0.000 0.218 101 A C 0.943 178.506 177.584 -0.035 0.000 1.193 101 A CA 3.361 55.391 52.037 -0.012 0.000 0.629 101 A CB -0.101 18.861 19.000 -0.064 0.000 0.826 101 A HN 0.032 8.477 8.150 0.000 -0.295 0.447 102 L N -3.254 117.935 121.223 -0.058 0.000 2.156 102 L HA -0.153 4.045 4.340 -0.237 0.000 0.208 102 L C 2.122 178.979 176.870 -0.021 0.000 1.095 102 L CA 2.260 57.011 54.840 -0.150 0.000 0.770 102 L CB 0.057 41.964 42.059 -0.253 0.000 0.914 102 L HN 0.211 8.823 8.230 -0.029 -0.399 0.439 103 T N 1.217 115.874 114.554 0.172 0.000 2.803 103 T HA -0.447 3.995 4.350 0.153 0.000 0.269 103 T C 1.726 176.488 174.700 0.103 0.000 1.052 103 T CA 5.460 67.660 62.100 0.168 0.000 1.136 103 T CB -0.569 68.451 68.868 0.253 0.000 0.864 103 T HN -0.474 7.886 8.240 0.194 -0.003 0.467 104 D N 0.190 120.626 120.400 0.060 0.000 2.289 104 D HA -0.045 4.589 4.640 -0.010 0.000 0.207 104 D C 1.213 177.521 176.300 0.013 0.000 0.966 104 D CA 1.891 55.899 54.000 0.012 0.000 0.868 104 D CB -0.008 40.790 40.800 -0.003 0.000 0.943 104 D HN -0.055 8.231 8.370 0.065 0.123 0.514 105 A N -1.636 121.188 122.820 0.007 0.000 2.067 105 A HA -0.103 4.208 4.320 -0.015 0.000 0.217 105 A C 0.324 177.956 177.584 0.081 0.000 1.156 105 A CA 1.922 53.951 52.037 -0.013 0.000 0.683 105 A CB 0.529 19.466 19.000 -0.106 0.000 0.808 105 A HN -0.560 7.431 8.150 -0.005 0.156 0.455 106 F N -6.575 113.278 119.950 -0.162 0.000 2.817 106 F HA 0.186 4.621 4.527 -0.153 0.000 0.319 106 F C -1.559 174.083 175.800 -0.264 0.000 1.136 106 F CA -2.936 54.938 58.000 -0.210 0.000 1.177 106 F CB 0.788 39.647 39.000 -0.236 0.000 1.088 106 F HN -0.706 7.749 8.300 0.291 0.020 0.520 107 E N -1.915 118.268 120.200 -0.027 0.000 2.228 107 E HA -0.483 3.908 4.350 -0.087 -0.094 0.213 107 E C -0.279 176.155 176.600 -0.277 0.000 1.282 107 E CA 0.716 57.033 56.400 -0.137 0.000 0.707 107 E CB -2.445 27.181 29.700 -0.123 0.000 1.150 107 E HN -0.287 8.000 8.360 0.061 0.109 0.362 108 N N 0.313 118.817 118.700 -0.326 0.000 2.058 108 N HA -0.307 4.144 4.740 -0.482 0.000 0.191 108 N C 0.621 176.054 175.510 -0.128 0.000 1.037 108 N CA 2.199 55.027 53.050 -0.369 0.000 0.848 108 N CB 0.617 38.790 38.487 -0.524 0.000 1.021 108 N HN -0.224 8.071 8.380 -0.142 0.000 0.422 109 E N -7.792 112.303 120.200 -0.175 0.000 3.547 109 E HA -0.351 3.858 4.350 -0.234 0.000 0.300 109 E C -1.449 174.863 176.600 -0.480 0.000 0.857 109 E CA 1.792 58.007 56.400 -0.308 0.000 1.039 109 E CB -2.202 27.269 29.700 -0.382 0.000 1.524 109 E HN 0.581 8.856 8.360 -0.141 0.000 0.457 110 Y N -3.727 116.569 120.300 -0.006 0.000 2.914 110 Y HA 0.084 4.657 4.550 0.038 0.000 0.315 110 Y C -0.980 174.958 175.900 0.063 0.000 1.345 110 Y CA -0.791 57.325 58.100 0.026 0.000 1.121 110 Y CB 2.010 40.475 38.460 0.009 0.000 1.363 110 Y HN -0.566 7.945 8.280 0.069 -0.189 0.566 111 V N -3.141 116.945 119.914 0.286 0.000 3.161 111 V HA 0.233 4.548 4.120 0.324 0.000 0.221 111 V C -1.870 174.406 176.094 0.304 0.000 1.296 111 V CA -0.337 62.123 62.300 0.267 0.000 1.306 111 V CB 0.783 32.707 31.823 0.169 0.000 1.171 111 V HN 0.023 8.404 8.190 0.318 0.000 0.513 112 P HA 0.095 4.927 4.420 0.444 -0.145 0.259 112 P C -2.132 175.189 177.300 0.035 0.000 1.635 112 P CA -0.029 63.252 63.100 0.302 0.000 1.199 112 P CB -2.227 29.644 31.700 0.285 0.000 1.850 113 A N 1.601 124.398 122.820 -0.038 0.000 2.539 113 A HA 0.587 4.208 4.320 -1.338 -0.104 0.296 113 A C -2.742 174.664 177.584 -0.297 0.000 1.073 113 A CA -0.848 50.858 52.037 -0.552 0.000 0.700 113 A CB 3.932 22.926 19.000 -0.009 0.000 1.296 113 A HN 0.212 8.551 8.150 0.355 0.024 0.405 114 Y N -4.060 116.275 120.300 0.058 0.000 2.513 114 Y HA 0.860 5.929 4.550 0.586 -0.167 0.340 114 Y C -2.021 173.753 175.900 -0.209 0.000 1.055 114 Y CA -2.476 55.740 58.100 0.193 0.000 1.020 114 Y CB 2.571 41.165 38.460 0.223 0.000 1.301 114 Y HN 0.710 8.269 8.280 -1.201 0.000 0.453 115 Y N -1.503 119.087 120.300 0.484 0.000 2.354 115 Y HA 0.303 5.098 4.550 0.223 -0.112 0.330 115 Y C -1.647 174.471 175.900 0.364 0.000 1.011 115 Y CA -1.287 57.011 58.100 0.330 0.000 1.099 115 Y CB 2.858 41.548 38.460 0.382 0.000 1.179 115 Y HN 0.812 9.563 8.280 0.786 0.000 0.442 116 V N 1.733 121.768 119.914 0.203 0.000 2.487 116 V HA 0.633 5.157 4.120 0.421 -0.152 0.298 116 V C -1.395 174.742 176.094 0.071 0.000 1.028 116 V CA -1.581 60.864 62.300 0.242 0.000 0.860 116 V CB 1.646 33.568 31.823 0.165 0.000 0.991 116 V HN 0.991 9.215 8.190 0.056 0.000 0.427 117 F N 6.161 126.219 119.950 0.179 0.000 2.532 117 F HA 0.489 5.228 4.527 0.146 -0.124 0.321 117 F C -0.493 175.371 175.800 0.107 0.000 1.089 117 F CA -1.640 56.449 58.000 0.149 0.000 0.926 117 F CB 3.381 42.476 39.000 0.159 0.000 1.168 117 F HN 1.098 9.650 8.300 0.594 0.105 0.459 118 D N 1.487 122.035 120.400 0.248 0.000 2.354 118 D HA 0.006 4.720 4.640 0.123 0.000 0.238 118 D C 1.609 178.004 176.300 0.159 0.000 1.250 118 D CA 0.496 54.591 54.000 0.158 0.000 0.911 118 D CB 2.361 43.230 40.800 0.115 0.000 1.163 118 D HN 0.332 8.849 8.370 0.244 0.000 0.456 119 K N 0.142 120.607 120.400 0.107 0.000 2.280 119 K HA -0.285 4.273 4.320 0.096 -0.180 0.202 119 K C 1.460 178.111 176.600 0.085 0.000 1.047 119 K CA 2.652 58.993 56.287 0.089 0.000 0.942 119 K CB -0.383 32.156 32.500 0.064 0.000 0.739 119 K HN 0.549 8.851 8.250 0.087 0.000 0.457 120 T N -1.484 113.124 114.554 0.091 0.000 3.088 120 T HA -0.131 4.259 4.350 0.067 0.000 0.259 120 T C 0.781 175.541 174.700 0.101 0.000 1.122 120 T CA 1.616 63.765 62.100 0.083 0.000 1.095 120 T CB 0.350 69.262 68.868 0.073 0.000 0.930 120 T HN -0.203 8.430 8.240 0.094 -0.336 0.508 121 G N 0.038 108.924 108.800 0.143 0.000 2.144 121 G HA2 -0.354 3.693 3.960 0.144 0.000 0.218 121 G HA3 -0.354 3.662 3.960 0.092 0.000 0.218 121 G C -2.120 172.949 174.900 0.280 0.000 0.988 121 G CA -0.038 45.155 45.100 0.155 0.000 0.659 121 G HN -0.196 8.014 8.290 0.162 0.177 0.522 122 Q N -2.501 117.483 119.800 0.307 0.000 2.274 122 Q HA 0.324 5.016 4.340 0.370 -0.130 0.260 122 Q C -0.957 175.224 176.000 0.302 0.000 0.974 122 Q CA -2.000 53.991 55.803 0.313 0.000 0.876 122 Q CB 2.097 30.933 28.738 0.163 0.000 1.297 122 Q HN -0.772 7.646 8.270 0.247 0.000 0.446 123 L N 3.288 124.577 121.223 0.110 0.000 2.499 123 L HA -0.258 3.613 4.340 -0.952 -0.102 0.273 123 L C -1.086 175.699 176.870 -0.142 0.000 1.195 123 L CA 1.361 55.949 54.840 -0.420 0.000 0.882 123 L CB 0.540 42.292 42.059 -0.511 0.000 1.133 123 L HN 0.673 8.912 8.230 0.202 0.112 0.483 124 R N 4.006 124.435 120.500 -0.118 0.000 2.225 124 R HA 0.099 4.447 4.340 0.014 0.000 0.194 124 R C -0.424 175.914 176.300 0.064 0.000 0.949 124 R CA -0.608 55.495 56.100 0.005 0.000 1.088 124 R CB 2.929 33.255 30.300 0.044 0.000 1.106 124 R HN 0.783 8.816 8.270 -0.211 0.110 0.566 125 H N -4.279 114.742 119.070 -0.082 0.000 3.046 125 H HA 0.184 4.711 4.556 -0.048 0.000 0.361 125 H C -2.767 172.549 175.328 -0.020 0.000 1.235 125 H CA -0.510 55.505 56.048 -0.056 0.000 1.146 125 H CB 3.975 33.700 29.762 -0.062 0.000 1.859 125 H HN -0.310 7.973 8.280 0.004 0.000 0.548 126 F N 1.837 121.442 119.950 -0.574 0.000 2.641 126 F HA 0.786 5.218 4.527 -0.371 -0.128 0.308 126 F C -2.728 172.740 175.800 -0.553 0.000 1.105 126 F CA -0.871 56.814 58.000 -0.526 0.000 0.964 126 F CB 3.749 42.384 39.000 -0.609 0.000 1.294 126 F HN -0.052 7.638 8.300 -1.016 0.000 0.442 127 Q N 0.612 119.954 119.800 -0.763 0.000 2.626 127 Q HA 0.389 4.060 4.340 -1.116 0.000 0.300 127 Q C -2.503 173.043 176.000 -0.758 0.000 0.988 127 Q CA -1.458 53.901 55.803 -0.741 0.000 0.761 127 Q CB 5.236 33.901 28.738 -0.121 0.000 1.494 127 Q HN 0.697 8.704 8.270 -0.439 0.000 0.439 128 A N -2.310 120.117 122.820 -0.655 0.000 2.612 128 A HA 0.497 4.213 4.320 -1.168 -0.097 0.293 128 A C -0.886 176.477 177.584 -0.369 0.000 1.075 128 A CA -0.331 51.267 52.037 -0.730 0.000 0.680 128 A CB 2.406 20.901 19.000 -0.841 0.000 1.279 128 A HN 0.015 7.861 8.150 -0.507 0.000 0.411 129 G N 0.434 109.140 108.800 -0.156 0.000 2.321 129 G HA2 -0.422 3.583 3.960 0.075 0.000 0.287 129 G HA3 -0.422 3.472 3.960 -0.110 0.000 0.287 129 G C 0.034 174.959 174.900 0.042 0.000 1.018 129 G CA 0.722 45.809 45.100 -0.022 0.000 0.855 129 G HN 0.396 8.594 8.290 -0.154 0.000 0.507 130 G N -1.381 107.506 108.800 0.145 0.000 2.606 130 G HA2 0.009 3.988 3.960 0.031 0.000 0.252 130 G HA3 0.009 4.028 3.960 0.097 0.000 0.252 130 G C -0.310 174.629 174.900 0.065 0.000 1.206 130 G CA -1.209 43.942 45.100 0.084 0.000 0.861 130 G HN -0.291 8.186 8.290 0.345 0.020 0.561 131 S N 2.904 118.622 115.700 0.031 0.000 2.519 131 S HA -0.277 4.213 4.470 0.034 0.000 0.310 131 S C 1.003 175.618 174.600 0.025 0.000 1.201 131 S CA 1.242 59.458 58.200 0.026 0.000 1.179 131 S CB -0.341 62.866 63.200 0.012 0.000 1.104 131 S HN 0.349 8.669 8.310 0.017 0.000 0.527 132 G N 6.061 114.885 108.800 0.040 0.000 2.269 132 G HA2 -0.427 3.565 3.960 0.053 0.000 0.277 132 G HA3 -0.427 3.549 3.960 0.026 0.000 0.277 132 G C -0.482 174.429 174.900 0.019 0.000 1.008 132 G CA 0.684 45.806 45.100 0.037 0.000 0.774 132 G HN 0.643 8.964 8.290 0.052 0.000 0.511 133 M N -7.998 111.613 119.600 0.018 0.000 2.480 133 M HA -0.666 3.787 4.480 -0.046 0.000 0.192 133 M C 0.249 176.479 176.300 -0.117 0.000 0.489 133 M CA 1.274 56.522 55.300 -0.086 0.000 0.472 133 M CB -2.372 30.097 32.600 -0.219 0.000 1.682 133 M HN -0.193 7.969 8.290 0.056 0.161 0.796 134 K N 0.538 120.910 120.400 -0.047 0.000 2.103 134 K HA -0.288 4.026 4.320 -0.010 0.000 0.207 134 K C 1.362 177.931 176.600 -0.052 0.000 1.048 134 K CA 2.564 58.834 56.287 -0.029 0.000 0.930 134 K CB -0.130 32.364 32.500 -0.010 0.000 0.716 134 K HN 0.138 8.235 8.250 -0.022 0.140 0.444 135 M N -3.051 116.508 119.600 -0.067 0.000 2.346 135 M HA -0.239 4.199 4.480 -0.070 0.000 0.263 135 M C 1.840 178.063 176.300 -0.129 0.000 1.064 135 M CA 1.416 56.667 55.300 -0.080 0.000 1.083 135 M CB -1.686 30.880 32.600 -0.056 0.000 1.399 135 M HN -0.283 7.962 8.290 -0.055 0.012 0.435 136 L N 0.733 121.834 121.223 -0.203 0.000 2.046 136 L HA -0.384 3.825 4.340 -0.219 0.000 0.208 136 L C 1.154 177.865 176.870 -0.265 0.000 1.077 136 L CA 3.944 58.614 54.840 -0.284 0.000 0.747 136 L CB -0.459 41.291 42.059 -0.514 0.000 0.896 136 L HN 0.069 8.005 8.230 -0.221 0.162 0.432 137 E N -1.460 118.636 120.200 -0.173 0.000 2.097 137 E HA -0.477 3.732 4.350 -0.235 0.000 0.196 137 E C 2.291 178.807 176.600 -0.140 0.000 1.000 137 E CA 3.736 60.066 56.400 -0.116 0.000 0.804 137 E CB -0.406 29.335 29.700 0.068 0.000 0.740 137 E HN -0.426 7.977 8.360 -0.098 -0.102 0.454 138 K N -1.589 118.737 120.400 -0.124 0.000 2.062 138 K HA -0.264 3.985 4.320 -0.119 0.000 0.205 138 K C 2.695 179.184 176.600 -0.186 0.000 1.051 138 K CA 3.168 59.375 56.287 -0.133 0.000 0.941 138 K CB -0.217 32.221 32.500 -0.104 0.000 0.719 138 K HN -0.813 7.253 8.250 -0.110 0.118 0.440 139 R N -1.171 119.201 120.500 -0.213 0.000 2.081 139 R HA -0.283 3.860 4.340 -0.329 0.000 0.235 139 R C 2.412 178.578 176.300 -0.223 0.000 1.131 139 R CA 1.874 57.810 56.100 -0.273 0.000 0.960 139 R CB -0.971 29.165 30.300 -0.273 0.000 0.856 139 R HN -0.005 8.075 8.270 -0.192 0.075 0.436 140 V N 0.528 120.305 119.914 -0.228 0.000 2.261 140 V HA -0.518 3.505 4.120 -0.161 0.000 0.246 140 V C 1.483 177.415 176.094 -0.271 0.000 1.047 140 V CA 4.597 66.753 62.300 -0.241 0.000 1.015 140 V CB -0.473 31.132 31.823 -0.363 0.000 0.642 140 V HN 0.372 8.411 8.190 -0.251 0.000 0.446 141 N N -0.572 117.944 118.700 -0.306 0.000 2.223 141 N HA -0.291 4.182 4.740 -0.445 0.000 0.185 141 N C 2.447 177.831 175.510 -0.210 0.000 1.016 141 N CA 3.403 56.261 53.050 -0.320 0.000 0.863 141 N CB -0.059 38.268 38.487 -0.266 0.000 0.983 141 N HN -0.219 7.930 8.380 -0.286 0.059 0.429 142 R N -0.178 120.215 120.500 -0.177 0.000 2.075 142 R HA -0.180 4.089 4.340 -0.118 0.000 0.232 142 R C 2.319 178.550 176.300 -0.115 0.000 1.126 142 R CA 1.903 57.919 56.100 -0.139 0.000 0.963 142 R CB -1.078 29.131 30.300 -0.152 0.000 0.858 142 R HN 0.244 8.300 8.270 -0.193 0.098 0.435 143 V N 1.032 120.876 119.914 -0.116 0.000 2.407 143 V HA -0.393 3.695 4.120 -0.052 0.000 0.248 143 V C 2.128 178.180 176.094 -0.071 0.000 1.055 143 V CA 4.648 66.906 62.300 -0.071 0.000 1.049 143 V CB -0.494 31.304 31.823 -0.042 0.000 0.662 143 V HN -0.475 7.630 8.190 -0.142 0.000 0.455 144 L N -0.882 120.271 121.223 -0.118 0.000 2.056 144 L HA -0.339 3.958 4.340 -0.073 0.000 0.207 144 L C 2.359 179.180 176.870 -0.082 0.000 1.078 144 L CA 2.821 57.592 54.840 -0.114 0.000 0.749 144 L CB -0.801 41.132 42.059 -0.211 0.000 0.901 144 L HN -0.063 7.963 8.230 -0.163 0.106 0.433 145 A N -1.430 121.335 122.820 -0.092 0.000 1.933 145 A HA -0.255 4.032 4.320 -0.054 0.000 0.218 145 A C 1.583 179.141 177.584 -0.043 0.000 1.175 145 A CA 2.506 54.505 52.037 -0.064 0.000 0.628 145 A CB -0.035 18.922 19.000 -0.070 0.000 0.814 145 A HN 0.347 8.314 8.150 -0.121 0.110 0.444 146 E N -2.481 117.693 120.200 -0.043 0.000 2.158 146 E HA -0.141 4.195 4.350 -0.024 0.000 0.191 146 E C 0.949 177.541 176.600 -0.014 0.000 0.982 146 E CA 1.015 57.398 56.400 -0.027 0.000 0.823 146 E CB 0.559 30.242 29.700 -0.028 0.000 0.766 146 E HN 0.012 8.338 8.360 -0.056 0.000 0.468 147 T N 0.704 115.250 114.554 -0.014 0.000 2.900 147 T HA -0.089 4.265 4.350 0.007 0.000 0.307 147 T C -0.687 174.013 174.700 0.000 0.000 1.065 147 T CA 1.633 63.732 62.100 -0.000 0.000 1.105 147 T CB 0.679 69.550 68.868 0.004 0.000 0.979 147 T HN -0.529 7.607 8.240 -0.025 0.090 0.544 148 E N 0.000 120.205 120.200 0.008 0.000 2.725 148 E HA 0.000 4.356 4.350 0.011 0.000 0.291 148 E CA 0.000 56.405 56.400 0.009 0.000 0.976 148 E CB 0.000 29.707 29.700 0.012 0.000 0.812 148 E HN 0.000 8.367 8.360 0.012 0.000 0.440