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 2i59_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMQSLKSTAK WAASLENLLE DPEGVKRFRE FLKKEFSEEN VLFWLACEDF DATA SEQUENCE KKMQDKTQMQ EKAKEIYMTF LSSKASSQVN VEGQSRLNEK ILEEPHPLMF DATA SEQUENCE QKLQDQIFNL MKYDSYSRFL KSDLFLKHKR TEEEEEDL 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 S HA 0.000 4.499 4.470 0.048 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 1 S CB 0.000 63.240 63.200 0.066 0.000 0.593 2 M N 2.271 121.892 119.600 0.034 0.000 2.431 2 M HA -0.008 4.481 4.480 0.015 0.000 0.237 2 M C -0.592 175.715 176.300 0.011 0.000 1.130 2 M CA 0.355 55.664 55.300 0.016 0.000 1.002 2 M CB 0.440 33.039 32.600 -0.000 0.000 1.524 2 M HN 0.356 8.667 8.290 0.036 0.000 0.482 3 Q N 0.411 120.240 119.800 0.048 0.000 2.348 3 Q HA 0.005 4.341 4.340 -0.006 0.000 0.251 3 Q C -0.432 175.610 176.000 0.070 0.000 1.113 3 Q CA 0.425 56.269 55.803 0.068 0.000 0.902 3 Q CB -1.427 27.430 28.738 0.198 0.000 1.333 3 Q HN -0.267 7.953 8.270 0.067 0.090 0.457 4 S N 3.461 119.149 115.700 -0.019 0.000 5.096 4 S HA 0.021 4.522 4.470 0.052 0.000 0.162 4 S C 0.715 175.234 174.600 -0.135 0.000 1.106 4 S CA 1.671 59.860 58.200 -0.018 0.000 1.330 4 S CB 1.431 64.635 63.200 0.007 0.000 1.881 4 S HN -0.215 8.045 8.310 -0.083 0.000 0.584 5 L N 2.296 123.433 121.223 -0.143 0.000 1.995 5 L HA -0.165 4.063 4.340 -0.187 0.000 0.206 5 L C 1.867 178.578 176.870 -0.266 0.000 1.098 5 L CA 2.796 57.527 54.840 -0.180 0.000 0.762 5 L CB -0.279 41.706 42.059 -0.122 0.000 0.900 5 L HN 0.228 8.395 8.230 -0.105 0.000 0.441 6 K N -0.685 119.571 120.400 -0.240 0.000 2.147 6 K HA -0.329 3.841 4.320 -0.250 0.000 0.205 6 K C 2.590 178.921 176.600 -0.449 0.000 1.049 6 K CA 3.375 59.496 56.287 -0.276 0.000 0.936 6 K CB -0.566 31.813 32.500 -0.202 0.000 0.722 6 K HN 0.299 8.437 8.250 -0.186 0.000 0.446 7 S N -1.650 113.720 115.700 -0.550 0.000 2.359 7 S HA -0.276 3.569 4.470 -1.041 0.000 0.224 7 S C 1.775 175.422 174.600 -1.589 0.000 1.035 7 S CA 4.265 61.823 58.200 -1.070 0.000 1.018 7 S CB -0.509 62.204 63.200 -0.813 0.000 0.876 7 S HN 0.407 8.460 8.310 -0.392 0.022 0.448 8 T N 0.277 114.282 114.554 -0.914 0.000 2.788 8 T HA -0.244 3.914 4.350 -0.319 0.000 0.268 8 T C 1.467 175.859 174.700 -0.514 0.000 1.044 8 T CA 3.396 65.119 62.100 -0.627 0.000 1.139 8 T CB -0.546 67.807 68.868 -0.859 0.000 0.867 8 T HN -0.734 7.117 8.240 -0.649 0.000 0.454 9 A N 1.774 124.307 122.820 -0.479 0.000 1.933 9 A HA -0.335 3.847 4.320 -0.230 0.000 0.218 9 A C 2.048 179.450 177.584 -0.303 0.000 1.175 9 A CA 2.924 54.774 52.037 -0.311 0.000 0.628 9 A CB -0.806 18.042 19.000 -0.253 0.000 0.814 9 A HN -0.434 7.411 8.150 -0.500 0.005 0.444 10 K N -1.431 118.677 120.400 -0.486 0.000 1.978 10 K HA -0.342 3.813 4.320 -0.275 0.000 0.214 10 K C 2.337 178.774 176.600 -0.272 0.000 1.049 10 K CA 3.248 59.269 56.287 -0.443 0.000 0.939 10 K CB -0.187 31.886 32.500 -0.712 0.000 0.721 10 K HN -0.214 7.552 8.250 -0.634 0.103 0.441 11 W N -3.231 117.950 121.300 -0.198 0.000 2.402 11 W HA 0.039 4.531 4.660 -0.279 0.000 0.286 11 W C 2.217 178.562 176.519 -0.289 0.000 1.221 11 W CA 0.405 57.566 57.345 -0.306 0.000 1.257 11 W CB -0.783 28.400 29.460 -0.462 0.000 1.120 11 W HN -0.333 7.338 8.180 -0.848 0.000 0.551 12 A N -4.743 118.073 122.820 -0.007 0.000 2.251 12 A HA 0.132 4.521 4.320 0.115 0.000 0.209 12 A C 0.235 177.906 177.584 0.146 0.000 1.187 12 A CA 0.533 52.627 52.037 0.095 0.000 0.823 12 A CB -1.015 18.059 19.000 0.123 0.000 0.846 12 A HN -0.270 7.844 8.150 -0.059 0.000 0.486 13 A N -0.336 122.510 122.820 0.044 0.000 1.843 13 A HA 0.050 4.386 4.320 0.026 0.000 0.213 13 A C 0.119 177.740 177.584 0.061 0.000 1.202 13 A CA 1.466 53.519 52.037 0.026 0.000 0.607 13 A CB 1.212 20.192 19.000 -0.032 0.000 0.847 13 A HN -0.395 7.552 8.150 -0.019 0.192 0.445 14 S N -4.828 110.918 115.700 0.076 0.000 2.533 14 S HA 0.354 4.866 4.470 0.069 0.000 0.271 14 S C -0.700 173.952 174.600 0.087 0.000 1.143 14 S CA -1.340 56.907 58.200 0.078 0.000 0.891 14 S CB 3.071 66.299 63.200 0.047 0.000 1.105 14 S HN -0.689 7.655 8.310 0.056 0.000 0.468 15 L N 4.820 126.084 121.223 0.068 0.000 2.191 15 L HA -0.226 4.044 4.340 -0.116 0.000 0.212 15 L C 0.593 177.401 176.870 -0.103 0.000 1.103 15 L CA 2.683 57.473 54.840 -0.084 0.000 0.769 15 L CB 0.348 42.222 42.059 -0.308 0.000 0.908 15 L HN 0.531 8.781 8.230 0.035 0.000 0.438 16 E N -2.035 118.196 120.200 0.052 0.000 2.077 16 E HA -0.486 3.924 4.350 0.099 0.000 0.193 16 E C 1.169 177.792 176.600 0.039 0.000 0.989 16 E CA 3.478 59.931 56.400 0.088 0.000 0.800 16 E CB -0.404 29.377 29.700 0.136 0.000 0.746 16 E HN 0.385 8.772 8.360 0.094 0.028 0.452 17 N N -0.471 118.257 118.700 0.045 0.000 2.104 17 N HA -0.327 4.452 4.740 0.066 0.000 0.190 17 N C 2.354 177.948 175.510 0.140 0.000 1.024 17 N CA 2.877 55.971 53.050 0.073 0.000 0.853 17 N CB -0.550 37.964 38.487 0.045 0.000 1.008 17 N HN -0.800 7.526 8.380 0.046 0.082 0.424 18 L N 0.812 122.076 121.223 0.069 0.000 1.989 18 L HA -0.324 4.047 4.340 0.052 0.000 0.211 18 L C 1.704 178.448 176.870 -0.211 0.000 1.071 18 L CA 3.280 58.042 54.840 -0.130 0.000 0.749 18 L CB 0.161 41.916 42.059 -0.505 0.000 0.890 18 L HN -0.662 7.505 8.230 0.009 0.069 0.431 19 L N -6.161 114.930 121.223 -0.220 0.000 2.599 19 L HA -0.206 4.022 4.340 -0.185 0.000 0.230 19 L C 0.331 177.212 176.870 0.018 0.000 1.141 19 L CA 1.210 55.933 54.840 -0.194 0.000 0.877 19 L CB -0.580 41.168 42.059 -0.519 0.000 1.009 19 L HN -0.024 8.003 8.230 -0.219 0.071 0.447 20 E N -2.223 118.003 120.200 0.043 0.000 2.228 20 E HA 0.028 4.445 4.350 0.113 0.000 0.197 20 E C -0.544 176.112 176.600 0.094 0.000 0.909 20 E CA 0.204 56.657 56.400 0.089 0.000 0.911 20 E CB 1.575 31.325 29.700 0.084 0.000 0.887 20 E HN -0.609 7.549 8.360 0.023 0.216 0.481 21 D N 1.058 121.532 120.400 0.122 0.000 2.371 21 D HA 0.196 4.915 4.640 0.131 0.000 0.256 21 D C 0.183 176.561 176.300 0.131 0.000 1.193 21 D CA -1.926 52.176 54.000 0.169 0.000 0.881 21 D CB 1.244 42.242 40.800 0.330 0.000 1.143 21 D HN -0.185 8.156 8.370 0.133 0.109 0.473 22 P HA -0.284 4.175 4.420 0.064 0.000 0.214 22 P C 1.215 178.553 177.300 0.062 0.000 1.163 22 P CA 2.650 65.796 63.100 0.078 0.000 0.889 22 P CB 0.194 31.940 31.700 0.077 0.000 0.790 23 E N -2.078 118.194 120.200 0.121 0.000 2.160 23 E HA -0.298 4.097 4.350 0.075 0.000 0.195 23 E C 2.215 178.755 176.600 -0.099 0.000 0.991 23 E CA 2.835 59.308 56.400 0.122 0.000 0.810 23 E CB -0.840 29.033 29.700 0.289 0.000 0.742 23 E HN 0.283 8.740 8.360 0.161 0.000 0.466 24 G N 0.192 108.890 108.800 -0.170 0.000 2.480 24 G HA2 -0.279 2.221 3.960 -2.432 0.000 0.216 24 G HA3 -0.279 3.304 3.960 -0.870 -0.146 0.216 24 G C 1.515 176.073 174.900 -0.570 0.000 1.200 24 G CA 2.165 46.648 45.100 -1.029 0.000 0.782 24 G HN -0.153 8.371 8.290 0.185 -0.123 0.554 25 V N 2.050 121.829 119.914 -0.224 0.000 2.469 25 V HA -0.444 3.687 4.120 0.018 0.000 0.251 25 V C 2.568 178.658 176.094 -0.008 0.000 1.064 25 V CA 3.570 65.844 62.300 -0.044 0.000 1.066 25 V CB -0.812 31.026 31.823 0.024 0.000 0.667 25 V HN -0.263 7.838 8.190 -0.149 0.000 0.461 26 K N 0.101 120.475 120.400 -0.043 0.000 1.967 26 K HA -0.182 4.146 4.320 0.014 0.000 0.212 26 K C 2.717 179.309 176.600 -0.014 0.000 1.044 26 K CA 2.732 59.013 56.287 -0.009 0.000 0.942 26 K CB -0.674 31.832 32.500 0.011 0.000 0.726 26 K HN 0.141 8.242 8.250 -0.067 0.109 0.440 27 R N -1.640 118.825 120.500 -0.060 0.000 2.120 27 R HA -0.273 4.103 4.340 0.060 0.000 0.234 27 R C 2.745 179.113 176.300 0.113 0.000 1.123 27 R CA 3.037 59.143 56.100 0.011 0.000 0.975 27 R CB -0.079 30.214 30.300 -0.013 0.000 0.866 27 R HN -0.055 8.138 8.270 -0.129 0.000 0.446 28 F N 0.351 120.193 119.950 -0.180 0.000 2.186 28 F HA -0.286 4.375 4.527 0.223 0.000 0.299 28 F C 0.627 176.467 175.800 0.067 0.000 1.090 28 F CA 2.511 60.459 58.000 -0.086 0.000 1.307 28 F CB 0.171 38.896 39.000 -0.458 0.000 1.019 28 F HN 0.259 8.464 8.300 -0.133 0.014 0.489 29 R N -0.114 120.311 120.500 -0.124 0.000 2.073 29 R HA -0.512 3.607 4.340 -0.368 0.000 0.234 29 R C 1.742 177.977 176.300 -0.109 0.000 1.134 29 R CA 3.745 59.734 56.100 -0.183 0.000 0.952 29 R CB -0.087 30.184 30.300 -0.047 0.000 0.850 29 R HN -0.563 7.634 8.270 0.015 0.082 0.433 30 E N -1.708 118.485 120.200 -0.012 0.000 2.130 30 E HA -0.347 3.998 4.350 -0.008 0.000 0.196 30 E C 2.205 178.811 176.600 0.010 0.000 0.998 30 E CA 2.717 59.124 56.400 0.012 0.000 0.806 30 E CB -0.874 28.855 29.700 0.047 0.000 0.738 30 E HN -0.317 8.048 8.360 0.010 0.000 0.459 31 F N 1.688 121.586 119.950 -0.088 0.000 2.026 31 F HA -0.434 4.039 4.527 -0.090 0.000 0.296 31 F C 1.407 177.125 175.800 -0.137 0.000 1.133 31 F CA 3.872 61.811 58.000 -0.101 0.000 1.188 31 F CB 0.075 39.048 39.000 -0.045 0.000 0.968 31 F HN -0.737 7.675 8.300 0.201 0.008 0.476 32 L N -2.479 118.672 121.223 -0.121 0.000 2.127 32 L HA -0.560 3.643 4.340 -0.229 0.000 0.211 32 L C 2.304 179.063 176.870 -0.185 0.000 1.089 32 L CA 2.884 57.596 54.840 -0.214 0.000 0.757 32 L CB -0.628 41.257 42.059 -0.289 0.000 0.899 32 L HN -0.451 7.737 8.230 -0.069 0.000 0.434 33 K N 0.135 120.450 120.400 -0.141 0.000 2.009 33 K HA -0.376 3.925 4.320 -0.033 0.000 0.210 33 K C 2.347 178.926 176.600 -0.035 0.000 1.049 33 K CA 3.507 59.759 56.287 -0.059 0.000 0.929 33 K CB -0.107 32.369 32.500 -0.039 0.000 0.714 33 K HN 0.413 8.364 8.250 -0.145 0.212 0.440 34 K N -3.080 117.256 120.400 -0.106 0.000 2.296 34 K HA -0.165 4.122 4.320 -0.055 0.000 0.200 34 K C 1.836 178.350 176.600 -0.144 0.000 1.048 34 K CA 2.253 58.473 56.287 -0.111 0.000 0.966 34 K CB 0.075 32.493 32.500 -0.136 0.000 0.754 34 K HN -0.319 7.847 8.250 -0.142 0.000 0.466 35 E N -1.703 118.358 120.200 -0.230 0.000 2.479 35 E HA -0.090 4.155 4.350 -0.176 0.000 0.193 35 E C -0.791 175.821 176.600 0.020 0.000 1.049 35 E CA -0.398 55.879 56.400 -0.204 0.000 0.870 35 E CB 0.882 30.322 29.700 -0.434 0.000 0.944 35 E HN -0.578 7.476 8.360 -0.300 0.126 0.492 36 F N -2.103 117.760 119.950 -0.145 0.000 2.535 36 F HA -0.309 4.254 4.527 -0.071 -0.078 0.386 36 F C -2.221 173.542 175.800 -0.062 0.000 1.115 36 F CA 0.700 58.649 58.000 -0.084 0.000 1.261 36 F CB -1.654 37.306 39.000 -0.066 0.000 1.785 36 F HN -0.271 7.853 8.300 0.039 0.200 0.793 37 S N -0.305 115.254 115.700 -0.235 0.000 3.041 37 S HA 0.211 4.477 4.470 -0.340 0.000 0.244 37 S C -0.180 174.309 174.600 -0.185 0.000 0.837 37 S CA -0.038 58.018 58.200 -0.239 0.000 1.206 37 S CB 1.320 64.446 63.200 -0.124 0.000 1.218 37 S HN 0.276 8.407 8.310 -0.147 0.091 0.591 38 E N 2.916 123.015 120.200 -0.168 0.000 2.265 38 E HA -0.451 3.830 4.350 -0.115 0.000 0.196 38 E C 0.831 177.404 176.600 -0.045 0.000 0.996 38 E CA 3.434 59.780 56.400 -0.090 0.000 0.832 38 E CB -0.159 29.527 29.700 -0.023 0.000 0.756 38 E HN 0.138 8.382 8.360 -0.194 0.000 0.491 39 E N -1.813 118.356 120.200 -0.053 0.000 2.085 39 E HA -0.394 4.170 4.350 0.357 0.000 0.194 39 E C 2.334 178.897 176.600 -0.062 0.000 0.994 39 E CA 3.368 59.822 56.400 0.091 0.000 0.801 39 E CB -0.851 28.879 29.700 0.049 0.000 0.743 39 E HN 0.260 8.488 8.360 -0.170 0.031 0.453 40 N N -0.720 117.949 118.700 -0.051 0.000 2.039 40 N HA -0.248 4.532 4.740 0.065 0.000 0.193 40 N C 1.819 177.371 175.510 0.070 0.000 1.044 40 N CA 2.793 55.860 53.050 0.028 0.000 0.847 40 N CB -0.146 38.362 38.487 0.036 0.000 1.030 40 N HN -0.512 7.699 8.380 -0.085 0.118 0.422 41 V N 0.363 120.290 119.914 0.022 0.000 2.343 41 V HA -0.458 3.787 4.120 0.209 0.000 0.247 41 V C 1.463 177.586 176.094 0.049 0.000 1.051 41 V CA 3.387 65.740 62.300 0.088 0.000 1.036 41 V CB -0.054 31.765 31.823 -0.006 0.000 0.654 41 V HN -0.841 7.324 8.190 -0.042 0.000 0.451 42 L N -1.504 119.657 121.223 -0.104 0.000 2.141 42 L HA -0.355 3.950 4.340 -0.058 0.000 0.209 42 L C 2.012 178.553 176.870 -0.547 0.000 1.094 42 L CA 2.740 57.444 54.840 -0.226 0.000 0.763 42 L CB -0.387 41.589 42.059 -0.139 0.000 0.908 42 L HN 0.025 8.189 8.230 -0.110 0.000 0.437 43 F N 1.946 121.325 119.950 -0.951 0.000 2.069 43 F HA -0.394 3.314 4.527 -1.364 0.000 0.298 43 F C 0.976 176.639 175.800 -0.229 0.000 1.113 43 F CA 3.751 61.248 58.000 -0.837 0.000 1.214 43 F CB -0.251 38.480 39.000 -0.448 0.000 0.978 43 F HN -0.201 7.686 8.300 -0.506 0.109 0.474 44 W N -0.309 120.828 121.300 -0.272 0.000 2.355 44 W HA -0.332 4.108 4.660 -0.368 0.000 0.309 44 W C 2.051 178.458 176.519 -0.187 0.000 1.206 44 W CA 4.432 61.644 57.345 -0.222 0.000 1.284 44 W CB 0.261 29.727 29.460 0.010 0.000 1.145 44 W HN -0.531 7.790 8.180 0.235 0.000 0.502 45 L N -2.530 118.805 121.223 0.187 0.000 2.012 45 L HA -0.588 3.853 4.340 0.167 0.000 0.210 45 L C 2.400 179.196 176.870 -0.124 0.000 1.073 45 L CA 3.298 58.191 54.840 0.088 0.000 0.748 45 L CB -0.841 41.301 42.059 0.139 0.000 0.891 45 L HN -0.492 7.900 8.230 0.270 0.000 0.431 46 A N -0.778 121.946 122.820 -0.161 0.000 1.877 46 A HA -0.291 4.009 4.320 -0.034 0.000 0.216 46 A C 1.799 179.252 177.584 -0.219 0.000 1.186 46 A CA 3.295 55.257 52.037 -0.124 0.000 0.620 46 A CB -0.740 18.250 19.000 -0.017 0.000 0.822 46 A HN 0.564 8.496 8.150 -0.188 0.105 0.443 47 C N -3.217 115.812 119.300 -0.451 0.000 2.432 47 C HA -0.258 3.954 4.460 -0.413 0.000 0.280 47 C C 2.203 177.016 174.990 -0.294 0.000 1.353 47 C CA 2.441 61.188 59.018 -0.453 0.000 1.766 47 C CB -0.724 26.596 27.740 -0.701 0.000 1.924 47 C HN 0.187 8.071 8.230 -0.576 0.000 0.509 48 E N 2.005 121.905 120.200 -0.500 0.000 2.072 48 E HA -0.258 3.888 4.350 -0.452 -0.067 0.190 48 E C 1.612 178.071 176.600 -0.235 0.000 0.982 48 E CA 2.365 58.461 56.400 -0.506 0.000 0.803 48 E CB -0.355 28.783 29.700 -0.937 0.000 0.755 48 E HN -0.071 7.904 8.360 -0.608 0.020 0.453 49 D N -0.023 120.284 120.400 -0.156 0.000 2.144 49 D HA -0.246 4.354 4.640 -0.067 0.000 0.200 49 D C 1.937 178.228 176.300 -0.015 0.000 0.978 49 D CA 3.257 57.222 54.000 -0.059 0.000 0.833 49 D CB 0.036 40.824 40.800 -0.020 0.000 0.961 49 D HN -0.167 8.089 8.370 -0.191 0.000 0.470 50 F N 0.840 120.692 119.950 -0.164 0.000 2.171 50 F HA -0.189 4.270 4.527 -0.113 0.000 0.300 50 F C 1.301 177.029 175.800 -0.120 0.000 1.090 50 F CA 2.688 60.599 58.000 -0.148 0.000 1.293 50 F CB 0.431 39.300 39.000 -0.218 0.000 1.013 50 F HN 0.252 8.493 8.300 0.086 0.110 0.486 51 K N -0.426 119.945 120.400 -0.048 0.000 2.103 51 K HA -0.237 4.000 4.320 -0.138 0.000 0.204 51 K C 1.104 177.623 176.600 -0.135 0.000 1.052 51 K CA 2.191 58.413 56.287 -0.108 0.000 0.945 51 K CB -0.018 32.432 32.500 -0.082 0.000 0.722 51 K HN -0.278 7.759 8.250 0.011 0.219 0.443 52 K N -4.164 116.167 120.400 -0.115 0.000 2.067 52 K HA -0.120 4.150 4.320 -0.083 0.000 0.203 52 K C 0.343 176.887 176.600 -0.094 0.000 1.048 52 K CA 1.845 58.078 56.287 -0.090 0.000 0.954 52 K CB 1.022 33.481 32.500 -0.068 0.000 0.737 52 K HN -0.446 7.597 8.250 -0.105 0.144 0.444 53 M N -2.636 116.901 119.600 -0.105 0.000 2.421 53 M HA 0.207 4.627 4.480 -0.100 0.000 0.287 53 M C -2.126 174.095 176.300 -0.132 0.000 1.183 53 M CA -0.225 55.016 55.300 -0.099 0.000 0.916 53 M CB 2.915 35.481 32.600 -0.056 0.000 1.701 53 M HN -0.155 8.071 8.290 -0.105 0.000 0.470 54 Q N 0.787 120.505 119.800 -0.138 0.000 2.837 54 Q HA 0.046 4.338 4.340 -0.080 0.000 0.239 54 Q C -2.010 173.921 176.000 -0.116 0.000 1.001 54 Q CA 0.575 56.297 55.803 -0.136 0.000 0.960 54 Q CB 2.140 30.731 28.738 -0.245 0.000 1.923 54 Q HN 0.110 8.308 8.270 -0.120 0.000 0.471 55 D N 3.110 123.468 120.400 -0.070 0.000 2.358 55 D HA 0.048 4.655 4.640 -0.055 0.000 0.244 55 D C 1.362 177.629 176.300 -0.056 0.000 1.163 55 D CA -0.845 53.124 54.000 -0.053 0.000 0.945 55 D CB 1.428 42.211 40.800 -0.028 0.000 1.152 55 D HN 0.219 8.559 8.370 -0.051 0.000 0.451 56 K N 2.111 122.485 120.400 -0.043 0.000 1.987 56 K HA -0.295 3.993 4.320 -0.054 0.000 0.216 56 K C 2.344 178.933 176.600 -0.019 0.000 1.051 56 K CA 3.359 59.624 56.287 -0.037 0.000 0.942 56 K CB -0.166 32.319 32.500 -0.024 0.000 0.722 56 K HN 0.315 8.544 8.250 -0.036 0.000 0.444 57 T N -2.353 112.196 114.554 -0.008 0.000 2.684 57 T HA -0.404 3.950 4.350 0.007 0.000 0.267 57 T C 1.781 176.493 174.700 0.020 0.000 1.036 57 T CA 3.823 65.927 62.100 0.006 0.000 1.148 57 T CB -0.371 68.500 68.868 0.005 0.000 0.863 57 T HN -0.584 7.806 8.240 -0.011 -0.156 0.436 58 Q N 0.900 120.710 119.800 0.015 0.000 2.077 58 Q HA -0.399 3.963 4.340 0.036 0.000 0.206 58 Q C 2.448 178.491 176.000 0.072 0.000 0.989 58 Q CA 2.586 58.408 55.803 0.032 0.000 0.853 58 Q CB -0.741 28.007 28.738 0.015 0.000 0.907 58 Q HN -0.408 7.863 8.270 0.003 0.000 0.418 59 M N 0.839 120.464 119.600 0.041 0.000 2.082 59 M HA -0.552 4.024 4.480 0.159 0.000 0.258 59 M C 2.104 178.566 176.300 0.268 0.000 1.069 59 M CA 4.206 59.558 55.300 0.086 0.000 1.102 59 M CB -0.116 32.393 32.600 -0.152 0.000 1.336 59 M HN 0.407 8.582 8.290 -0.008 0.111 0.404 60 Q N -1.842 118.040 119.800 0.136 0.000 2.050 60 Q HA -0.392 4.056 4.340 0.180 0.000 0.202 60 Q C 2.620 178.697 176.000 0.127 0.000 0.980 60 Q CA 3.326 59.207 55.803 0.130 0.000 0.840 60 Q CB -0.186 28.583 28.738 0.052 0.000 0.898 60 Q HN -0.234 8.077 8.270 0.068 0.000 0.424 61 E N -1.504 118.753 120.200 0.095 0.000 2.204 61 E HA -0.221 4.167 4.350 0.064 0.000 0.194 61 E C 2.725 179.366 176.600 0.068 0.000 0.989 61 E CA 2.150 58.593 56.400 0.070 0.000 0.824 61 E CB -0.662 29.067 29.700 0.048 0.000 0.756 61 E HN -0.162 8.246 8.360 0.081 0.000 0.477 62 K N -1.206 119.262 120.400 0.113 0.000 2.243 62 K HA -0.049 4.278 4.320 0.012 0.000 0.201 62 K C 2.094 178.596 176.600 -0.164 0.000 1.051 62 K CA 1.188 57.511 56.287 0.060 0.000 0.970 62 K CB -0.508 32.135 32.500 0.239 0.000 0.755 62 K HN 0.269 8.392 8.250 0.168 0.227 0.465 63 A N 0.287 123.070 122.820 -0.063 0.000 1.858 63 A HA -0.248 3.395 4.320 -1.128 0.000 0.216 63 A C 1.815 179.428 177.584 0.049 0.000 1.190 63 A CA 3.592 55.499 52.037 -0.217 0.000 0.617 63 A CB -0.777 18.434 19.000 0.351 0.000 0.827 63 A HN 0.404 8.433 8.150 0.174 0.225 0.443 64 K N -2.906 117.574 120.400 0.133 0.000 2.217 64 K HA -0.279 4.234 4.320 0.321 0.000 0.202 64 K C 1.845 178.513 176.600 0.114 0.000 1.051 64 K CA 2.913 59.315 56.287 0.191 0.000 0.952 64 K CB -0.453 32.133 32.500 0.143 0.000 0.736 64 K HN -0.452 7.869 8.250 0.118 0.000 0.453 65 E N 1.225 121.433 120.200 0.014 0.000 2.007 65 E HA -0.274 4.042 4.350 -0.055 0.000 0.194 65 E C 2.666 179.201 176.600 -0.109 0.000 0.999 65 E CA 2.972 59.339 56.400 -0.055 0.000 0.811 65 E CB -0.004 29.660 29.700 -0.059 0.000 0.762 65 E HN -0.598 7.663 8.360 0.007 0.103 0.450 66 I N -2.662 117.851 120.570 -0.094 0.000 2.286 66 I HA -0.276 3.825 4.170 -0.114 0.000 0.248 66 I C 1.765 178.009 176.117 0.212 0.000 1.115 66 I CA 3.306 64.638 61.300 0.053 0.000 1.392 66 I CB -0.443 37.598 38.000 0.069 0.000 1.065 66 I HN 0.048 8.162 8.210 -0.160 0.000 0.418 67 Y N 1.718 122.077 120.300 0.098 0.000 2.145 67 Y HA -0.454 4.232 4.550 0.227 0.000 0.286 67 Y C 1.606 177.518 175.900 0.020 0.000 1.145 67 Y CA 3.061 61.254 58.100 0.155 0.000 1.148 67 Y CB -0.035 38.556 38.460 0.217 0.000 0.981 67 Y HN -0.532 7.886 8.280 0.246 0.010 0.507 68 M N -2.673 116.827 119.600 -0.167 0.000 2.229 68 M HA -0.358 3.847 4.480 -0.458 0.000 0.264 68 M C 1.437 177.560 176.300 -0.295 0.000 1.063 68 M CA 3.503 58.630 55.300 -0.288 0.000 1.114 68 M CB 0.574 33.093 32.600 -0.135 0.000 1.387 68 M HN 0.123 8.319 8.290 0.020 0.106 0.420 69 T N -0.842 113.495 114.554 -0.362 0.000 2.939 69 T HA -0.099 4.038 4.350 -0.355 0.000 0.254 69 T C 1.158 175.564 174.700 -0.491 0.000 1.041 69 T CA 2.811 64.598 62.100 -0.522 0.000 1.142 69 T CB 0.523 68.870 68.868 -0.868 0.000 0.874 69 T HN 0.036 8.046 8.240 -0.335 0.028 0.452 70 F N -1.400 118.499 119.950 -0.085 0.000 2.505 70 F HA 0.174 4.632 4.527 -0.114 0.000 0.289 70 F C 0.166 175.817 175.800 -0.249 0.000 1.101 70 F CA 1.458 59.378 58.000 -0.134 0.000 1.446 70 F CB 0.648 39.616 39.000 -0.053 0.000 1.123 70 F HN -0.460 7.640 8.300 -0.333 0.000 0.564 71 L N -5.135 116.011 121.223 -0.129 0.000 2.985 71 L HA 0.172 4.412 4.340 -0.167 0.000 0.177 71 L C 0.593 177.271 176.870 -0.319 0.000 1.387 71 L CA 0.287 55.008 54.840 -0.199 0.000 0.982 71 L CB 1.348 43.364 42.059 -0.073 0.000 1.376 71 L HN -0.552 7.607 8.230 -0.118 0.000 0.603 72 S N -3.606 111.656 115.700 -0.731 0.000 3.381 72 S HA -0.314 3.337 4.470 -1.366 0.000 0.636 72 S C -0.230 174.176 174.600 -0.324 0.000 2.614 72 S CA 0.697 58.443 58.200 -0.757 0.000 2.810 72 S CB 0.443 63.380 63.200 -0.439 0.000 0.331 72 S HN -0.094 7.481 8.310 -1.113 0.067 1.788 73 S N -0.952 114.636 115.700 -0.187 0.000 2.501 73 S HA 0.111 4.785 4.470 -0.033 -0.224 0.220 73 S C 0.677 175.241 174.600 -0.060 0.000 0.997 73 S CA 2.270 60.429 58.200 -0.068 0.000 0.919 73 S CB 0.447 63.630 63.200 -0.028 0.000 0.778 73 S HN 0.333 8.519 8.310 -0.206 0.000 0.523 74 K N -2.954 117.396 120.400 -0.084 0.000 2.889 74 K HA 0.216 4.516 4.320 -0.035 0.000 0.209 74 K C -1.002 175.560 176.600 -0.062 0.000 1.651 74 K CA 0.740 56.996 56.287 -0.053 0.000 1.170 74 K CB 1.920 34.399 32.500 -0.035 0.000 1.981 74 K HN -0.817 7.320 8.250 -0.124 0.039 0.522 75 A N -0.508 122.259 122.820 -0.087 0.000 2.826 75 A HA -0.329 3.927 4.320 -0.107 0.000 0.274 75 A C -0.282 177.288 177.584 -0.024 0.000 1.443 75 A CA 0.498 52.481 52.037 -0.090 0.000 0.833 75 A CB -1.246 17.677 19.000 -0.128 0.000 1.023 75 A HN 0.337 8.428 8.150 -0.098 0.000 0.600 76 S N -6.537 109.167 115.700 0.007 0.000 3.257 76 S HA -0.394 4.105 4.470 0.049 0.000 0.300 76 S C -0.342 174.348 174.600 0.148 0.000 1.275 76 S CA 1.722 59.965 58.200 0.071 0.000 1.023 76 S CB -1.559 61.696 63.200 0.091 0.000 1.180 76 S HN 0.275 8.547 8.310 -0.014 0.030 0.660 77 S N -1.207 114.537 115.700 0.074 0.000 6.971 77 S HA -0.132 4.406 4.470 0.112 0.000 0.065 77 S C -1.281 173.307 174.600 -0.021 0.000 1.372 77 S CA -0.054 58.187 58.200 0.068 0.000 1.208 77 S CB 0.450 63.673 63.200 0.038 0.000 1.531 77 S HN -0.179 7.934 8.310 0.019 0.209 0.542 78 Q N 1.648 121.402 119.800 -0.075 0.000 3.243 78 Q HA -0.415 4.076 4.340 -0.092 -0.206 0.024 78 Q C -1.485 174.467 176.000 -0.081 0.000 1.715 78 Q CA 0.473 56.225 55.803 -0.084 0.000 0.237 78 Q CB 0.477 29.171 28.738 -0.074 0.000 0.590 78 Q HN -0.142 8.072 8.270 -0.094 0.000 0.322 79 V N 2.448 122.312 119.914 -0.084 0.000 2.614 79 V HA 0.187 4.277 4.120 -0.050 0.000 0.291 79 V C -0.742 175.340 176.094 -0.022 0.000 1.049 79 V CA -0.965 61.304 62.300 -0.051 0.000 1.038 79 V CB 1.524 33.324 31.823 -0.038 0.000 0.980 79 V HN 0.199 8.327 8.190 -0.103 0.000 0.481 80 N N 7.223 125.927 118.700 0.006 0.000 2.744 80 N HA -0.128 4.619 4.740 0.013 0.000 0.290 80 N C -0.940 174.589 175.510 0.033 0.000 1.206 80 N CA 0.183 53.246 53.050 0.022 0.000 1.119 80 N CB -1.402 37.106 38.487 0.035 0.000 1.449 80 N HN 0.274 8.661 8.380 0.011 0.000 0.514 81 V N -2.853 117.074 119.914 0.023 0.000 3.076 81 V HA 0.377 4.522 4.120 0.042 0.000 0.311 81 V C -1.222 174.891 176.094 0.032 0.000 1.346 81 V CA -2.477 59.844 62.300 0.036 0.000 1.056 81 V CB 2.937 34.790 31.823 0.050 0.000 1.093 81 V HN -0.233 7.926 8.190 0.008 0.035 0.468 82 E N 0.785 121.011 120.200 0.043 0.000 2.341 82 E HA -0.201 4.173 4.350 0.039 0.000 0.256 82 E C -1.088 175.544 176.600 0.054 0.000 1.125 82 E CA 0.875 57.302 56.400 0.045 0.000 0.939 82 E CB -0.320 29.410 29.700 0.049 0.000 0.991 82 E HN 0.242 8.633 8.360 0.052 0.000 0.458 83 G N 5.686 114.522 108.800 0.059 0.000 4.109 83 G HA2 -0.095 3.956 3.960 0.151 0.000 0.191 83 G HA3 -0.095 4.039 3.960 0.071 -0.131 0.191 83 G C 0.431 175.396 174.900 0.109 0.000 1.163 83 G CA 0.933 46.094 45.100 0.101 0.000 0.953 83 G HN 0.135 8.454 8.290 0.049 0.000 0.502 84 Q N 1.970 121.803 119.800 0.054 0.000 2.028 84 Q HA -0.387 3.966 4.340 0.021 0.000 0.213 84 Q C 0.745 176.784 176.000 0.065 0.000 1.017 84 Q CA 2.887 58.715 55.803 0.041 0.000 0.875 84 Q CB -0.121 28.633 28.738 0.026 0.000 0.962 84 Q HN -0.029 8.293 8.270 0.038 -0.029 0.413 85 S N -3.574 112.163 115.700 0.062 0.000 2.601 85 S HA 0.123 4.637 4.470 0.073 0.000 0.244 85 S C -0.521 174.116 174.600 0.062 0.000 1.001 85 S CA -0.740 57.496 58.200 0.062 0.000 0.984 85 S CB -0.803 62.420 63.200 0.038 0.000 0.842 85 S HN 0.100 8.440 8.310 0.051 0.000 0.474 86 R N 1.265 121.815 120.500 0.083 0.000 2.674 86 R HA 0.210 4.560 4.340 0.017 0.000 0.266 86 R C -0.789 175.516 176.300 0.009 0.000 1.016 86 R CA -1.061 55.065 56.100 0.044 0.000 1.062 86 R CB 0.918 31.245 30.300 0.045 0.000 1.142 86 R HN -0.512 7.614 8.270 0.115 0.213 0.517 87 L N -2.244 118.916 121.223 -0.105 0.000 3.572 87 L HA -0.469 3.727 4.340 -0.240 0.000 0.053 87 L C -0.311 176.434 176.870 -0.208 0.000 4.349 87 L CA 2.889 57.563 54.840 -0.275 0.000 0.629 87 L CB -0.617 41.045 42.059 -0.661 0.000 3.504 87 L HN 0.470 8.652 8.230 -0.080 0.000 0.812 88 N N -3.095 115.510 118.700 -0.158 0.000 4.654 88 N HA -0.374 4.504 4.740 0.229 0.000 0.343 88 N C 1.018 176.511 175.510 -0.027 0.000 1.678 88 N CA 0.760 53.829 53.050 0.032 0.000 2.945 88 N CB -0.204 38.306 38.487 0.038 0.000 0.396 88 N HN -0.083 8.171 8.380 -0.150 0.036 0.828 89 E N 2.451 122.705 120.200 0.091 0.000 2.219 89 E HA -0.394 4.007 4.350 0.084 0.000 0.198 89 E C 1.114 177.723 176.600 0.016 0.000 0.998 89 E CA 3.412 59.854 56.400 0.071 0.000 0.818 89 E CB -0.178 29.577 29.700 0.091 0.000 0.741 89 E HN 0.597 9.046 8.360 0.149 0.000 0.477 90 K N -1.803 118.600 120.400 0.004 0.000 2.152 90 K HA -0.246 4.316 4.320 0.006 -0.238 0.206 90 K C 1.840 178.427 176.600 -0.021 0.000 1.048 90 K CA 2.501 58.785 56.287 -0.004 0.000 0.933 90 K CB -0.413 32.085 32.500 -0.003 0.000 0.721 90 K HN -0.080 8.128 8.250 0.013 0.050 0.447 91 I N -2.289 118.249 120.570 -0.054 0.000 3.228 91 I HA -0.126 4.022 4.170 -0.036 0.000 0.279 91 I C 0.450 176.534 176.117 -0.054 0.000 1.221 91 I CA 1.155 62.416 61.300 -0.066 0.000 1.458 91 I CB 0.844 38.771 38.000 -0.121 0.000 1.105 91 I HN -0.264 7.880 8.210 -0.076 0.020 0.445 92 L N -0.981 120.214 121.223 -0.047 0.000 2.551 92 L HA -0.233 4.124 4.340 0.028 0.000 0.228 92 L C 1.322 178.206 176.870 0.024 0.000 1.153 92 L CA 1.363 56.211 54.840 0.012 0.000 0.851 92 L CB -1.877 40.215 42.059 0.055 0.000 0.959 92 L HN -0.690 7.388 8.230 -0.061 0.115 0.451 93 E N -3.484 116.722 120.200 0.009 0.000 2.481 93 E HA -0.096 4.263 4.350 0.016 0.000 0.195 93 E C -0.287 176.311 176.600 -0.004 0.000 1.047 93 E CA 0.987 57.393 56.400 0.009 0.000 0.867 93 E CB 0.633 30.339 29.700 0.011 0.000 0.858 93 E HN -0.500 7.799 8.360 0.000 0.061 0.513 94 E N -3.915 116.276 120.200 -0.014 0.000 4.090 94 E HA 0.359 4.666 4.350 -0.072 0.000 0.235 94 E C -2.529 174.014 176.600 -0.095 0.000 1.187 94 E CA -2.801 53.576 56.400 -0.040 0.000 1.308 94 E CB 0.186 29.902 29.700 0.028 0.000 1.222 94 E HN -0.369 7.799 8.360 -0.009 0.187 0.414 95 P HA 0.077 4.507 4.420 0.017 0.000 0.284 95 P C -1.650 175.501 177.300 -0.248 0.000 1.258 95 P CA -0.349 62.726 63.100 -0.041 0.000 0.824 95 P CB 1.219 33.005 31.700 0.143 0.000 1.038 96 H N 0.078 119.252 119.070 0.173 0.000 2.851 96 H HA 0.284 4.919 4.556 0.132 0.000 0.372 96 H C -0.608 174.898 175.328 0.296 0.000 1.158 96 H CA -2.197 53.947 56.048 0.159 0.000 1.159 96 H CB 2.824 32.625 29.762 0.066 0.000 1.757 96 H HN -0.272 8.142 8.280 0.223 0.000 0.546 97 P HA -0.191 4.617 4.420 0.647 0.000 0.213 97 P C 1.177 178.705 177.300 0.379 0.000 1.170 97 P CA 2.622 65.907 63.100 0.309 0.000 0.898 97 P CB 0.575 32.221 31.700 -0.091 0.000 0.787 98 L N -4.445 116.895 121.223 0.196 0.000 2.353 98 L HA -0.047 4.601 4.340 0.114 -0.240 0.220 98 L C 1.817 178.759 176.870 0.120 0.000 1.133 98 L CA 1.488 56.403 54.840 0.124 0.000 0.798 98 L CB -0.760 41.330 42.059 0.050 0.000 0.922 98 L HN -0.232 8.091 8.230 0.155 0.000 0.445 99 M N -0.301 119.380 119.600 0.135 0.000 2.296 99 M HA -0.273 4.196 4.480 -0.019 0.000 0.265 99 M C 1.346 177.585 176.300 -0.101 0.000 1.064 99 M CA 2.433 57.723 55.300 -0.016 0.000 1.109 99 M CB -0.692 31.860 32.600 -0.079 0.000 1.396 99 M HN -0.663 7.592 8.290 0.219 0.167 0.430 100 F N -1.281 118.733 119.950 0.107 0.000 2.416 100 F HA -0.143 4.441 4.527 0.096 0.000 0.296 100 F C 1.956 177.772 175.800 0.027 0.000 1.099 100 F CA 3.175 61.217 58.000 0.069 0.000 1.427 100 F CB -0.351 38.653 39.000 0.006 0.000 1.079 100 F HN -0.161 8.252 8.300 0.405 0.130 0.536 101 Q N -1.150 118.756 119.800 0.177 0.000 2.364 101 Q HA -0.359 3.993 4.340 0.020 0.000 0.209 101 Q C 1.889 177.932 176.000 0.072 0.000 0.977 101 Q CA 2.821 58.665 55.803 0.069 0.000 0.885 101 Q CB -1.273 27.485 28.738 0.033 0.000 0.941 101 Q HN -0.097 8.190 8.270 0.213 0.111 0.464 102 K N 0.755 121.199 120.400 0.074 0.000 2.025 102 K HA -0.234 4.121 4.320 0.058 0.000 0.207 102 K C 1.935 178.604 176.600 0.116 0.000 1.049 102 K CA 3.203 59.530 56.287 0.066 0.000 0.933 102 K CB -0.298 32.218 32.500 0.027 0.000 0.714 102 K HN -0.663 7.594 8.250 0.069 0.035 0.438 103 L N -2.175 119.143 121.223 0.159 0.000 2.217 103 L HA -0.164 4.306 4.340 0.217 0.000 0.211 103 L C 2.143 179.216 176.870 0.338 0.000 1.107 103 L CA 2.104 57.104 54.840 0.266 0.000 0.783 103 L CB -1.290 41.000 42.059 0.385 0.000 0.919 103 L HN -0.365 7.870 8.230 0.134 0.076 0.442 104 Q N 1.108 121.046 119.800 0.231 0.000 2.046 104 Q HA -0.373 4.108 4.340 0.236 0.000 0.200 104 Q C 2.112 178.312 176.000 0.333 0.000 0.975 104 Q CA 3.846 59.764 55.803 0.191 0.000 0.836 104 Q CB -0.109 28.592 28.738 -0.061 0.000 0.896 104 Q HN 0.530 8.680 8.270 0.175 0.225 0.428 105 D N -0.823 119.710 120.400 0.222 0.000 2.144 105 D HA -0.344 4.439 4.640 0.238 0.000 0.199 105 D C 2.166 178.639 176.300 0.289 0.000 0.984 105 D CA 3.522 57.655 54.000 0.223 0.000 0.834 105 D CB 0.053 40.916 40.800 0.106 0.000 0.955 105 D HN -0.244 8.108 8.370 0.149 0.107 0.465 106 Q N -0.331 119.616 119.800 0.244 0.000 1.993 106 Q HA -0.267 4.180 4.340 0.178 0.000 0.202 106 Q C 2.346 178.504 176.000 0.264 0.000 0.984 106 Q CA 3.027 58.961 55.803 0.217 0.000 0.837 106 Q CB 0.023 28.869 28.738 0.180 0.000 0.902 106 Q HN -0.638 7.682 8.270 0.219 0.081 0.423 107 I N 0.296 121.071 120.570 0.343 0.000 2.493 107 I HA -0.346 3.982 4.170 0.265 0.000 0.254 107 I C 1.600 177.920 176.117 0.338 0.000 1.160 107 I CA 1.551 63.063 61.300 0.353 0.000 1.445 107 I CB -0.376 37.921 38.000 0.496 0.000 1.086 107 I HN 0.071 8.395 8.210 0.377 0.112 0.433 108 F N 0.896 120.998 119.950 0.254 0.000 2.134 108 F HA -0.449 4.103 4.527 0.042 0.000 0.299 108 F C 1.064 176.918 175.800 0.090 0.000 1.097 108 F CA 4.348 62.437 58.000 0.148 0.000 1.264 108 F CB -0.059 39.075 39.000 0.223 0.000 1.001 108 F HN 0.313 8.743 8.300 0.569 0.211 0.479 109 N N -0.868 117.984 118.700 0.255 0.000 2.080 109 N HA -0.364 4.427 4.740 0.085 0.000 0.189 109 N C 1.764 177.316 175.510 0.070 0.000 1.036 109 N CA 3.501 56.628 53.050 0.128 0.000 0.846 109 N CB 0.086 38.662 38.487 0.149 0.000 1.015 109 N HN -0.537 7.974 8.380 0.364 0.087 0.423 110 L N -0.070 121.221 121.223 0.114 0.000 2.131 110 L HA -0.266 4.164 4.340 0.149 0.000 0.210 110 L C 1.534 178.495 176.870 0.153 0.000 1.092 110 L CA 2.989 57.915 54.840 0.143 0.000 0.759 110 L CB -0.675 41.470 42.059 0.144 0.000 0.903 110 L HN -0.027 8.291 8.230 0.147 0.000 0.435 111 M N -0.353 119.293 119.600 0.077 0.000 2.086 111 M HA -0.451 4.101 4.480 0.120 0.000 0.261 111 M C 2.295 178.616 176.300 0.034 0.000 1.067 111 M CA 3.932 59.256 55.300 0.040 0.000 1.116 111 M CB -0.236 32.311 32.600 -0.088 0.000 1.348 111 M HN 0.298 8.407 8.290 0.068 0.222 0.407 112 K N -1.106 119.232 120.400 -0.104 0.000 2.009 112 K HA -0.468 3.882 4.320 0.050 0.000 0.210 112 K C 2.174 178.775 176.600 0.002 0.000 1.049 112 K CA 3.535 59.747 56.287 -0.124 0.000 0.929 112 K CB -0.144 32.148 32.500 -0.346 0.000 0.714 112 K HN -0.450 7.666 8.250 -0.224 0.000 0.440 113 Y N -0.227 120.031 120.300 -0.071 0.000 2.049 113 Y HA -0.456 4.061 4.550 -0.055 0.000 0.277 113 Y C 1.626 177.566 175.900 0.067 0.000 1.143 113 Y CA 3.720 61.809 58.100 -0.017 0.000 1.115 113 Y CB 0.055 38.511 38.460 -0.007 0.000 0.975 113 Y HN -0.550 7.818 8.280 0.148 0.000 0.487 114 D N -3.106 117.370 120.400 0.126 0.000 2.077 114 D HA -0.332 4.230 4.640 -0.130 0.000 0.196 114 D C 2.562 178.922 176.300 0.099 0.000 0.986 114 D CA 3.538 57.570 54.000 0.054 0.000 0.829 114 D CB 0.053 40.961 40.800 0.180 0.000 0.983 114 D HN 0.334 8.786 8.370 0.312 0.105 0.453 115 S N -0.164 115.648 115.700 0.186 0.000 2.399 115 S HA -0.277 4.359 4.470 0.276 0.000 0.231 115 S C 1.872 176.606 174.600 0.224 0.000 1.022 115 S CA 3.311 61.670 58.200 0.265 0.000 0.983 115 S CB -0.380 63.035 63.200 0.359 0.000 0.803 115 S HN -0.143 8.179 8.310 0.185 0.099 0.480 116 Y N 1.575 121.882 120.300 0.011 0.000 2.163 116 Y HA -0.319 4.246 4.550 0.025 0.000 0.288 116 Y C 1.850 177.751 175.900 0.002 0.000 1.136 116 Y CA 3.845 61.941 58.100 -0.005 0.000 1.147 116 Y CB -0.386 38.038 38.460 -0.060 0.000 0.987 116 Y HN -0.642 7.861 8.280 0.386 0.009 0.509 117 S N -1.431 114.325 115.700 0.094 0.000 2.507 117 S HA -0.234 4.239 4.470 0.005 0.000 0.235 117 S C 1.249 175.875 174.600 0.044 0.000 0.988 117 S CA 3.034 61.232 58.200 -0.003 0.000 0.944 117 S CB -0.392 62.711 63.200 -0.161 0.000 0.762 117 S HN -0.481 7.801 8.310 0.064 0.066 0.526 118 R N 0.338 120.907 120.500 0.116 0.000 2.062 118 R HA -0.115 4.348 4.340 0.204 0.000 0.218 118 R C 1.161 177.497 176.300 0.061 0.000 1.161 118 R CA 2.896 59.129 56.100 0.221 0.000 0.994 118 R CB 0.195 30.725 30.300 0.383 0.000 0.888 118 R HN -0.392 7.776 8.270 0.136 0.184 0.442 119 F N 1.922 121.687 119.950 -0.308 0.000 2.171 119 F HA -0.261 3.139 4.527 -1.878 0.000 0.300 119 F C 0.826 176.326 175.800 -0.501 0.000 1.090 119 F CA 3.751 61.275 58.000 -0.793 0.000 1.293 119 F CB 0.715 39.435 39.000 -0.466 0.000 1.013 119 F HN 0.170 8.451 8.300 0.146 0.107 0.486 120 L N -7.214 113.969 121.223 -0.067 0.000 2.591 120 L HA -0.098 4.107 4.340 -0.225 0.000 0.228 120 L C 0.864 177.651 176.870 -0.138 0.000 1.133 120 L CA 0.397 55.177 54.840 -0.101 0.000 0.880 120 L CB -0.856 41.237 42.059 0.056 0.000 1.033 120 L HN 0.083 8.335 8.230 0.037 0.000 0.450 121 K N -0.469 119.863 120.400 -0.113 0.000 2.078 121 K HA -0.099 4.190 4.320 -0.051 0.000 0.203 121 K C 0.812 177.364 176.600 -0.080 0.000 1.043 121 K CA 2.011 58.267 56.287 -0.052 0.000 0.960 121 K CB 1.159 33.681 32.500 0.037 0.000 0.761 121 K HN -0.345 7.611 8.250 -0.115 0.225 0.448 122 S N 1.277 116.932 115.700 -0.074 0.000 2.497 122 S HA 0.190 4.608 4.470 -0.086 0.000 0.176 122 S C -1.581 172.822 174.600 -0.328 0.000 1.445 122 S CA -0.830 57.333 58.200 -0.063 0.000 1.092 122 S CB -0.377 62.946 63.200 0.204 0.000 1.216 122 S HN -0.557 7.720 8.310 -0.055 0.000 0.486 123 D N 2.741 122.848 120.400 -0.489 0.000 2.479 123 D HA -0.203 3.918 4.640 -1.127 -0.157 0.257 123 D C 1.310 177.262 176.300 -0.579 0.000 1.230 123 D CA 1.438 54.914 54.000 -0.874 0.000 0.912 123 D CB 0.329 40.476 40.800 -1.088 0.000 1.130 123 D HN -0.256 7.885 8.370 -0.381 0.000 0.515 124 L N 1.112 121.997 121.223 -0.562 0.000 2.693 124 L HA -0.121 4.166 4.340 -0.089 0.000 0.242 124 L C -0.132 176.877 176.870 0.232 0.000 1.157 124 L CA 0.328 55.085 54.840 -0.137 0.000 0.929 124 L CB -0.935 41.020 42.059 -0.174 0.000 1.103 124 L HN -0.166 7.472 8.230 -0.987 0.000 0.430 125 F N -4.569 115.373 119.950 -0.014 0.000 2.546 125 F HA -0.126 4.459 4.527 0.097 0.000 0.298 125 F C 0.134 175.947 175.800 0.022 0.000 1.120 125 F CA -1.620 56.406 58.000 0.043 0.000 1.456 125 F CB -0.725 38.294 39.000 0.031 0.000 1.088 125 F HN -0.381 7.719 8.300 -0.111 0.133 0.572 126 L N -2.804 118.517 121.223 0.163 0.000 2.322 126 L HA 0.214 4.593 4.340 0.065 0.000 0.279 126 L C 1.019 177.952 176.870 0.105 0.000 1.036 126 L CA -1.465 53.422 54.840 0.079 0.000 0.807 126 L CB 0.509 42.575 42.059 0.011 0.000 1.226 126 L HN -0.909 7.313 8.230 0.111 0.074 0.433 127 K N 3.062 123.529 120.400 0.111 0.000 2.366 127 K HA -0.147 4.418 4.320 0.136 -0.163 0.198 127 K C 2.099 178.839 176.600 0.233 0.000 1.044 127 K CA 2.550 58.933 56.287 0.160 0.000 0.973 127 K CB 0.050 32.646 32.500 0.159 0.000 0.767 127 K HN 0.561 8.848 8.250 0.063 0.000 0.475 128 H N -3.437 115.651 119.070 0.029 0.000 2.555 128 H HA -0.093 4.472 4.556 0.016 0.000 0.269 128 H C 0.809 176.143 175.328 0.010 0.000 0.988 128 H CA 1.548 57.606 56.048 0.016 0.000 1.178 128 H CB -0.135 29.633 29.762 0.010 0.000 1.373 128 H HN 0.132 8.504 8.280 0.228 0.045 0.588 129 K N -2.833 117.646 120.400 0.131 0.000 2.312 129 K HA 0.114 4.467 4.320 0.055 0.000 0.206 129 K C -0.208 176.431 176.600 0.066 0.000 1.121 129 K CA 0.566 56.894 56.287 0.068 0.000 0.923 129 K CB 2.308 34.825 32.500 0.028 0.000 1.162 129 K HN -0.553 7.596 8.250 0.139 0.185 0.478 130 R N 2.385 122.935 120.500 0.084 0.000 2.242 130 R HA 0.007 4.399 4.340 0.087 0.000 0.334 130 R C -1.011 175.343 176.300 0.090 0.000 1.071 130 R CA -0.750 55.407 56.100 0.096 0.000 0.922 130 R CB -0.126 30.252 30.300 0.130 0.000 1.023 130 R HN -0.077 8.247 8.270 0.090 0.000 0.458 131 T N 9.950 124.545 114.554 0.069 0.000 2.961 131 T HA -0.063 4.318 4.350 0.052 0.000 0.270 131 T C -0.552 174.183 174.700 0.058 0.000 0.926 131 T CA 1.806 63.938 62.100 0.053 0.000 1.112 131 T CB -0.659 68.227 68.868 0.031 0.000 0.926 131 T HN 0.346 8.624 8.240 0.063 0.000 0.612 132 E N 7.526 127.767 120.200 0.068 0.000 2.280 132 E HA -0.068 4.315 4.350 0.055 0.000 0.197 132 E C 0.385 177.017 176.600 0.052 0.000 0.913 132 E CA -0.027 56.411 56.400 0.063 0.000 0.995 132 E CB 0.838 30.583 29.700 0.075 0.000 0.991 132 E HN -0.072 8.337 8.360 0.081 0.000 0.484 133 E N -1.532 118.706 120.200 0.064 0.000 4.072 133 E HA -0.452 3.942 4.350 0.073 0.000 0.199 133 E C -0.464 176.162 176.600 0.043 0.000 1.247 133 E CA 2.280 58.710 56.400 0.050 0.000 2.229 133 E CB -1.297 28.410 29.700 0.012 0.000 1.859 133 E HN 0.310 8.722 8.360 0.086 0.000 0.321 134 E N 1.047 121.265 120.200 0.031 0.000 2.418 134 E HA -0.078 4.286 4.350 0.023 0.000 0.261 134 E C -0.117 176.502 176.600 0.032 0.000 1.070 134 E CA 0.315 56.730 56.400 0.026 0.000 0.931 134 E CB 0.456 30.168 29.700 0.020 0.000 0.954 134 E HN -0.174 8.160 8.360 0.027 0.043 0.439 135 E N 0.893 121.109 120.200 0.028 0.000 2.314 135 E HA 0.051 4.420 4.350 0.031 0.000 0.262 135 E C 1.254 177.868 176.600 0.024 0.000 1.093 135 E CA -0.227 56.189 56.400 0.027 0.000 0.908 135 E CB 0.532 30.246 29.700 0.024 0.000 1.091 135 E HN 0.163 8.538 8.360 0.024 0.000 0.425 136 E N 1.406 121.620 120.200 0.023 0.000 2.072 136 E HA -0.264 4.099 4.350 0.021 0.000 0.190 136 E C 0.372 176.982 176.600 0.017 0.000 0.982 136 E CA 1.385 57.797 56.400 0.021 0.000 0.803 136 E CB 0.172 29.885 29.700 0.021 0.000 0.755 136 E HN 0.319 8.694 8.360 0.024 0.000 0.453 137 D N -1.089 119.321 120.400 0.016 0.000 4.333 137 D HA -0.328 4.319 4.640 0.013 0.000 0.358 137 D C -0.794 175.514 176.300 0.012 0.000 0.472 137 D CA 1.958 55.967 54.000 0.014 0.000 1.185 137 D CB -0.312 40.496 40.800 0.014 0.000 0.581 137 D HN -0.258 8.123 8.370 0.017 0.000 0.288 138 L N 0.000 121.230 121.223 0.012 0.000 2.949 138 L HA 0.000 4.346 4.340 0.010 0.000 0.249 138 L CA 0.000 54.846 54.840 0.011 0.000 0.813 138 L CB 0.000 42.065 42.059 0.009 0.000 0.961 138 L HN 0.000 8.237 8.230 0.012 0.000 0.502