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 2ox6_1_C DATA FIRST_RESID 4 DATA SEQUENCE NIGLNAIEMS YLRQSLSLSA AQVGQLTNHS EAEVLAWENA ETQAPELAQK DATA SEQUENCE KLLDIDDIIE MQVLNTTDGI EALFKKEPKR HLAFVVYPTQ AIYTQYNPEF DATA SEQUENCE LSSLPLTELY NTAAWRIKKE CKLVLEVDVS LINLNVEAYK AYREQNGLSE DATA SEQUENCE SRESRAKWAA TQL 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 4 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 4 N C 0.000 175.498 175.510 -0.021 0.000 1.280 4 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 4 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 5 I N 2.478 123.036 120.570 -0.020 0.000 2.371 5 I HA 0.369 4.539 4.170 -0.001 0.000 0.290 5 I C 1.251 177.350 176.117 -0.030 0.000 1.028 5 I CA -0.437 60.850 61.300 -0.022 0.000 1.345 5 I CB 1.331 39.320 38.000 -0.018 0.000 1.407 5 I HN 0.154 8.364 8.210 -0.000 0.000 0.501 6 G N 6.623 115.401 108.800 -0.037 0.000 2.544 6 G HA2 0.363 4.323 3.960 -0.001 0.000 0.242 6 G HA3 0.363 4.323 3.960 -0.001 0.000 0.242 6 G C -0.191 174.678 174.900 -0.051 0.000 1.247 6 G CA -0.644 44.424 45.100 -0.054 0.000 0.840 6 G HN 0.486 8.776 8.290 -0.000 0.000 0.578 7 L N 1.770 122.952 121.223 -0.069 0.000 2.349 7 L HA 0.206 4.545 4.340 -0.001 0.000 0.275 7 L C 0.681 177.518 176.870 -0.056 0.000 1.115 7 L CA -1.035 53.772 54.840 -0.056 0.000 0.820 7 L CB 0.647 42.667 42.059 -0.065 0.000 1.135 7 L HN 0.743 8.973 8.230 -0.000 0.000 0.445 8 N N 2.470 121.161 118.700 -0.015 0.000 2.431 8 N HA 0.286 5.026 4.740 -0.001 0.000 0.289 8 N C 0.755 176.293 175.510 0.046 0.000 1.277 8 N CA -0.065 52.989 53.050 0.006 0.000 0.972 8 N CB 0.385 38.881 38.487 0.016 0.000 1.143 8 N HN 0.543 8.923 8.380 -0.000 0.000 0.578 9 A N -0.217 122.650 122.820 0.079 0.000 1.865 9 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 9 A C 2.097 179.774 177.584 0.154 0.000 1.191 9 A CA 1.745 53.864 52.037 0.137 0.000 0.623 9 A CB -1.120 17.952 19.000 0.119 0.000 0.826 9 A HN 0.669 8.819 8.150 -0.000 0.000 0.444 10 I N 0.095 120.746 120.570 0.135 0.000 2.315 10 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 10 I C 2.162 178.421 176.117 0.237 0.000 1.117 10 I CA 1.869 63.287 61.300 0.196 0.000 1.404 10 I CB -0.371 37.706 38.000 0.128 0.000 1.071 10 I HN 0.476 8.686 8.210 -0.000 0.000 0.419 11 E N -0.481 119.803 120.200 0.140 0.000 2.077 11 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 11 E C 2.175 178.852 176.600 0.129 0.000 0.989 11 E CA 1.339 57.812 56.400 0.120 0.000 0.800 11 E CB -0.222 29.511 29.700 0.055 0.000 0.746 11 E HN 0.359 8.719 8.360 -0.000 0.000 0.452 12 M N 0.418 120.086 119.600 0.114 0.000 2.159 12 M HA -0.134 4.346 4.480 -0.001 0.000 0.263 12 M C 2.490 178.891 176.300 0.168 0.000 1.063 12 M CA 1.168 56.549 55.300 0.136 0.000 1.110 12 M CB -0.907 31.791 32.600 0.163 0.000 1.374 12 M HN 0.056 8.346 8.290 -0.000 0.000 0.411 13 S N -0.627 115.164 115.700 0.152 0.000 2.355 13 S HA -0.136 4.334 4.470 -0.001 0.000 0.222 13 S C 1.863 176.378 174.600 -0.143 0.000 1.031 13 S CA 1.130 59.335 58.200 0.009 0.000 0.993 13 S CB -0.176 63.013 63.200 -0.020 0.000 0.859 13 S HN 0.441 8.751 8.310 -0.000 0.000 0.453 14 Y N 0.828 121.157 120.300 0.048 0.000 2.395 14 Y HA 0.132 4.682 4.550 -0.000 0.000 0.293 14 Y C 2.036 177.956 175.900 0.033 0.000 1.123 14 Y CA 0.580 58.699 58.100 0.032 0.000 1.227 14 Y CB -0.326 38.148 38.460 0.023 0.000 1.012 14 Y HN 0.272 8.552 8.280 -0.000 0.000 0.552 15 L N 0.909 122.216 121.223 0.140 0.000 1.989 15 L HA -0.230 4.110 4.340 -0.001 0.000 0.211 15 L C 2.574 179.477 176.870 0.055 0.000 1.071 15 L CA 1.902 56.794 54.840 0.087 0.000 0.749 15 L CB -0.770 41.333 42.059 0.073 0.000 0.890 15 L HN 0.154 8.384 8.230 -0.000 0.000 0.431 16 R N -0.846 119.682 120.500 0.046 0.000 2.096 16 R HA -0.226 4.113 4.340 -0.001 0.000 0.240 16 R C 2.259 178.549 176.300 -0.017 0.000 1.139 16 R CA 2.200 58.316 56.100 0.026 0.000 0.952 16 R CB -0.366 29.952 30.300 0.029 0.000 0.854 16 R HN 0.598 8.868 8.270 -0.000 0.000 0.436 17 Q N -0.016 119.740 119.800 -0.073 0.000 2.167 17 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 17 Q C 2.151 178.136 176.000 -0.025 0.000 0.970 17 Q CA 1.692 57.437 55.803 -0.096 0.000 0.855 17 Q CB 0.064 28.663 28.738 -0.231 0.000 0.911 17 Q HN 0.499 8.769 8.270 -0.000 0.000 0.438 18 S N 0.238 115.950 115.700 0.020 0.000 2.447 18 S HA -0.062 4.407 4.470 -0.001 0.000 0.233 18 S C 1.609 176.229 174.600 0.032 0.000 1.006 18 S CA 0.704 58.932 58.200 0.046 0.000 0.957 18 S CB -0.117 63.125 63.200 0.070 0.000 0.773 18 S HN 0.331 8.641 8.310 -0.000 0.000 0.507 19 L N 1.025 122.261 121.223 0.021 0.000 2.628 19 L HA 0.294 4.634 4.340 -0.001 0.000 0.229 19 L C 0.476 177.349 176.870 0.005 0.000 1.137 19 L CA -0.022 54.830 54.840 0.020 0.000 0.909 19 L CB -0.405 41.670 42.059 0.028 0.000 1.137 19 L HN 0.242 8.472 8.230 -0.000 0.000 0.470 20 S N 0.473 116.167 115.700 -0.011 0.000 3.635 20 S HA -0.159 4.311 4.470 -0.001 0.000 0.328 20 S C 0.143 174.730 174.600 -0.023 0.000 1.135 20 S CA 0.551 58.734 58.200 -0.028 0.000 0.942 20 S CB -1.933 61.248 63.200 -0.032 0.000 0.930 20 S HN 0.305 8.615 8.310 -0.000 0.000 0.512 21 L N 1.437 122.650 121.223 -0.017 0.000 2.331 21 L HA 0.619 4.958 4.340 -0.001 0.000 0.275 21 L C 0.920 177.776 176.870 -0.024 0.000 1.022 21 L CA -0.538 54.297 54.840 -0.009 0.000 0.812 21 L CB 1.664 43.730 42.059 0.013 0.000 1.257 21 L HN 0.389 8.619 8.230 -0.000 0.000 0.435 22 S N 0.928 116.615 115.700 -0.022 0.000 2.669 22 S HA 0.430 4.899 4.470 -0.001 0.000 0.270 22 S C 1.017 175.595 174.600 -0.036 0.000 1.225 22 S CA -0.088 58.090 58.200 -0.036 0.000 0.991 22 S CB 1.664 64.845 63.200 -0.032 0.000 0.987 22 S HN 0.704 9.014 8.310 -0.000 0.000 0.552 23 A N 1.549 124.331 122.820 -0.063 0.000 1.908 23 A HA 0.087 4.407 4.320 -0.001 0.000 0.218 23 A C 2.401 179.941 177.584 -0.073 0.000 1.181 23 A CA 2.019 54.001 52.037 -0.093 0.000 0.627 23 A CB -1.754 17.161 19.000 -0.141 0.000 0.818 23 A HN 1.401 9.551 8.150 -0.000 0.000 0.445 24 A N -0.855 121.933 122.820 -0.054 0.000 1.933 24 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 24 A C 2.120 179.700 177.584 -0.007 0.000 1.175 24 A CA 1.718 53.734 52.037 -0.035 0.000 0.628 24 A CB -0.545 18.439 19.000 -0.027 0.000 0.814 24 A HN 0.671 8.821 8.150 -0.000 0.000 0.444 25 Q N -0.614 119.187 119.800 0.001 0.000 2.119 25 Q HA -0.084 4.256 4.340 -0.001 0.000 0.201 25 Q C 2.107 178.134 176.000 0.046 0.000 0.972 25 Q CA 1.476 57.293 55.803 0.022 0.000 0.847 25 Q CB -0.289 28.460 28.738 0.019 0.000 0.903 25 Q HN 0.495 8.765 8.270 -0.000 0.000 0.433 26 V N 0.486 120.430 119.914 0.050 0.000 2.343 26 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 26 V C 2.221 178.399 176.094 0.140 0.000 1.051 26 V CA 1.957 64.321 62.300 0.108 0.000 1.036 26 V CB -1.186 30.720 31.823 0.138 0.000 0.654 26 V HN 0.535 8.725 8.190 -0.000 0.000 0.451 27 G N -1.217 107.629 108.800 0.077 0.000 2.446 27 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.217 27 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.217 27 G C 1.541 176.494 174.900 0.089 0.000 1.168 27 G CA 1.076 46.232 45.100 0.093 0.000 0.771 27 G HN 0.527 8.817 8.290 -0.000 0.000 0.551 28 Q N -0.332 119.503 119.800 0.057 0.000 2.050 28 Q HA 0.009 4.349 4.340 -0.001 0.000 0.202 28 Q C 2.617 178.652 176.000 0.058 0.000 0.980 28 Q CA 0.945 56.776 55.803 0.046 0.000 0.840 28 Q CB -0.207 28.553 28.738 0.037 0.000 0.898 28 Q HN 0.507 8.777 8.270 -0.000 0.000 0.424 29 L N 0.038 121.308 121.223 0.078 0.000 2.131 29 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 29 L C 2.250 179.177 176.870 0.096 0.000 1.092 29 L CA 1.640 56.530 54.840 0.084 0.000 0.759 29 L CB -0.225 41.889 42.059 0.093 0.000 0.903 29 L HN 0.417 8.647 8.230 -0.000 0.000 0.435 30 T N -5.300 109.340 114.554 0.143 0.000 3.054 30 T HA 0.166 4.516 4.350 -0.001 0.000 0.255 30 T C 0.501 175.234 174.700 0.054 0.000 1.035 30 T CA -0.066 62.148 62.100 0.190 0.000 0.941 30 T CB -0.284 68.821 68.868 0.394 0.000 1.026 30 T HN 0.381 8.621 8.240 -0.000 0.000 0.533 31 N N 1.604 120.290 118.700 -0.025 0.000 2.756 31 N HA -0.157 4.582 4.740 -0.001 0.000 0.248 31 N C -0.855 174.412 175.510 -0.404 0.000 1.062 31 N CA 0.529 53.477 53.050 -0.171 0.000 0.696 31 N CB -1.361 37.015 38.487 -0.186 0.000 0.946 31 N HN 0.629 9.009 8.380 -0.000 0.000 0.548 32 H N -1.087 118.043 119.070 0.099 0.000 2.894 32 H HA 0.503 5.059 4.556 -0.001 0.000 0.368 32 H C 0.132 175.471 175.328 0.019 0.000 1.181 32 H CA -0.519 55.585 56.048 0.094 0.000 1.146 32 H CB 1.541 31.430 29.762 0.211 0.000 1.839 32 H HN 0.218 8.498 8.280 -0.000 0.000 0.557 33 S N -0.309 115.457 115.700 0.110 0.000 2.614 33 S HA 0.017 4.486 4.470 -0.001 0.000 0.265 33 S C 1.241 175.804 174.600 -0.062 0.000 1.303 33 S CA -0.498 57.710 58.200 0.013 0.000 1.000 33 S CB 1.671 64.873 63.200 0.003 0.000 0.935 33 S HN 0.812 9.122 8.310 -0.000 0.000 0.551 34 E N 1.242 121.398 120.200 -0.073 0.000 2.097 34 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 34 E C 2.189 178.686 176.600 -0.170 0.000 1.000 34 E CA 1.385 57.713 56.400 -0.120 0.000 0.804 34 E CB -0.559 29.093 29.700 -0.081 0.000 0.740 34 E HN 0.847 9.207 8.360 -0.000 0.000 0.454 35 A N 1.116 123.862 122.820 -0.123 0.000 1.883 35 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 35 A C 1.916 179.389 177.584 -0.185 0.000 1.186 35 A CA 1.805 53.767 52.037 -0.125 0.000 0.624 35 A CB -0.576 18.382 19.000 -0.070 0.000 0.822 35 A HN 0.333 8.483 8.150 -0.000 0.000 0.444 36 E N -0.413 119.677 120.200 -0.184 0.000 2.085 36 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 36 E C 2.016 178.193 176.600 -0.705 0.000 0.994 36 E CA 1.456 57.711 56.400 -0.242 0.000 0.801 36 E CB -0.341 29.310 29.700 -0.081 0.000 0.743 36 E HN 0.426 8.786 8.360 -0.000 0.000 0.453 37 V N 1.531 120.866 119.914 -0.965 0.000 2.295 37 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 37 V C 2.359 177.812 176.094 -1.069 0.000 1.049 37 V CA 1.525 62.843 62.300 -1.637 0.000 1.024 37 V CB -0.503 30.797 31.823 -0.872 0.000 0.648 37 V HN 0.263 8.453 8.190 -0.000 0.000 0.447 38 L N 0.141 121.042 121.223 -0.537 0.000 2.079 38 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 38 L C 2.743 179.468 176.870 -0.242 0.000 1.081 38 L CA 1.584 56.237 54.840 -0.311 0.000 0.752 38 L CB -0.844 41.099 42.059 -0.194 0.000 0.896 38 L HN 0.378 8.608 8.230 -0.000 0.000 0.433 39 A N 0.563 123.240 122.820 -0.238 0.000 1.877 39 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 39 A C 1.953 179.541 177.584 0.006 0.000 1.186 39 A CA 1.834 53.813 52.037 -0.096 0.000 0.620 39 A CB -0.998 17.968 19.000 -0.058 0.000 0.822 39 A HN 0.706 8.856 8.150 -0.000 0.000 0.443 40 W N 0.517 121.799 121.300 -0.031 0.000 2.467 40 W HA 0.077 4.737 4.660 -0.001 0.000 0.275 40 W C 1.243 177.751 176.519 -0.019 0.000 1.239 40 W CA 0.908 58.233 57.345 -0.033 0.000 1.266 40 W CB -0.679 28.749 29.460 -0.054 0.000 1.112 40 W HN 0.392 8.572 8.180 -0.000 0.000 0.576 41 E N 0.338 120.610 120.200 0.120 0.000 2.274 41 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 41 E C 1.137 177.780 176.600 0.072 0.000 0.996 41 E CA 0.986 57.460 56.400 0.123 0.000 0.840 41 E CB -0.336 29.365 29.700 0.002 0.000 0.772 41 E HN 0.228 8.588 8.360 -0.000 0.000 0.491 42 N N -0.021 118.701 118.700 0.036 0.000 2.322 42 N HA 0.062 4.801 4.740 -0.001 0.000 0.194 42 N C -0.020 175.520 175.510 0.050 0.000 1.126 42 N CA 0.639 53.707 53.050 0.030 0.000 0.845 42 N CB 0.383 38.870 38.487 0.000 0.000 0.976 42 N HN 0.095 8.475 8.380 -0.000 0.000 0.475 43 A N -0.266 122.604 122.820 0.083 0.000 2.860 43 A HA -0.248 4.071 4.320 -0.001 0.000 0.267 43 A C 1.204 178.826 177.584 0.063 0.000 1.421 43 A CA 1.444 53.528 52.037 0.078 0.000 0.831 43 A CB -2.245 16.789 19.000 0.057 0.000 1.041 43 A HN 0.622 8.772 8.150 -0.000 0.000 0.623 44 E N -0.446 119.793 120.200 0.066 0.000 2.230 44 E HA 0.090 4.439 4.350 -0.001 0.000 0.192 44 E C 1.060 177.697 176.600 0.061 0.000 0.987 44 E CA 1.134 57.564 56.400 0.050 0.000 0.841 44 E CB 0.074 29.794 29.700 0.034 0.000 0.783 44 E HN 1.052 9.412 8.360 -0.000 0.000 0.481 45 T N -1.725 112.887 114.554 0.097 0.000 2.865 45 T HA 0.355 4.704 4.350 -0.001 0.000 0.294 45 T C -0.694 174.070 174.700 0.108 0.000 1.119 45 T CA -1.181 60.979 62.100 0.100 0.000 1.007 45 T CB 1.947 70.897 68.868 0.136 0.000 1.225 45 T HN -0.300 7.940 8.240 -0.000 0.000 0.515 46 Q N 0.660 120.487 119.800 0.046 0.000 2.241 46 Q HA 0.636 4.976 4.340 -0.001 0.000 0.254 46 Q C 0.023 175.945 176.000 -0.130 0.000 0.917 46 Q CA -0.595 55.191 55.803 -0.029 0.000 0.919 46 Q CB 1.473 30.179 28.738 -0.054 0.000 1.237 46 Q HN 1.015 9.285 8.270 -0.000 0.000 0.434 47 A N 4.614 127.195 122.820 -0.397 0.000 2.540 47 A HA 0.320 4.640 4.320 -0.001 0.000 0.239 47 A C -1.957 175.291 177.584 -0.560 0.000 1.061 47 A CA -0.712 50.751 52.037 -0.956 0.000 0.758 47 A CB -0.624 17.414 19.000 -1.604 0.000 0.991 47 A HN 0.418 8.568 8.150 -0.000 0.000 0.502 48 P HA 0.016 4.436 4.420 -0.000 0.000 0.268 48 P C 0.847 178.012 177.300 -0.225 0.000 1.208 48 P CA -0.082 62.868 63.100 -0.251 0.000 0.777 48 P CB 0.540 32.158 31.700 -0.138 0.000 0.875 49 E N 1.520 121.646 120.200 -0.124 0.000 2.085 49 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 49 E C 1.505 178.061 176.600 -0.074 0.000 0.994 49 E CA 1.202 57.544 56.400 -0.097 0.000 0.801 49 E CB -0.288 29.378 29.700 -0.056 0.000 0.743 49 E HN 0.331 8.691 8.360 -0.000 0.000 0.453 50 L N 0.189 121.394 121.223 -0.030 0.000 2.093 50 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 50 L C 2.521 179.397 176.870 0.009 0.000 1.085 50 L CA 1.069 55.912 54.840 0.005 0.000 0.755 50 L CB -0.291 41.793 42.059 0.041 0.000 0.904 50 L HN 0.219 8.449 8.230 -0.000 0.000 0.435 51 A N -0.681 122.134 122.820 -0.009 0.000 1.877 51 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 51 A C 2.200 179.723 177.584 -0.102 0.000 1.186 51 A CA 1.550 53.571 52.037 -0.026 0.000 0.620 51 A CB -0.445 18.442 19.000 -0.188 0.000 0.822 51 A HN 0.476 8.626 8.150 -0.000 0.000 0.443 52 Q N -0.607 119.079 119.800 -0.191 0.000 2.061 52 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 52 Q C 2.234 178.193 176.000 -0.067 0.000 0.984 52 Q CA 1.858 57.568 55.803 -0.154 0.000 0.846 52 Q CB -0.248 28.386 28.738 -0.173 0.000 0.902 52 Q HN 0.726 8.996 8.270 -0.000 0.000 0.421 53 K N 1.110 121.481 120.400 -0.050 0.000 2.063 53 K HA -0.247 4.073 4.320 -0.001 0.000 0.208 53 K C 2.091 178.691 176.600 0.000 0.000 1.048 53 K CA 1.528 57.802 56.287 -0.020 0.000 0.928 53 K CB 0.016 32.508 32.500 -0.014 0.000 0.713 53 K HN -0.126 8.124 8.250 -0.000 0.000 0.442 54 K N 1.111 121.518 120.400 0.012 0.000 2.032 54 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 54 K C 1.935 178.558 176.600 0.037 0.000 1.048 54 K CA 1.624 57.932 56.287 0.034 0.000 0.927 54 K CB -0.344 32.191 32.500 0.058 0.000 0.712 54 K HN 0.208 8.458 8.250 -0.000 0.000 0.441 55 L N 0.124 121.368 121.223 0.036 0.000 2.056 55 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 55 L C 2.427 179.312 176.870 0.027 0.000 1.078 55 L CA 1.081 55.945 54.840 0.041 0.000 0.749 55 L CB -0.482 41.608 42.059 0.051 0.000 0.901 55 L HN 0.178 8.408 8.230 -0.000 0.000 0.433 56 L N -0.401 120.829 121.223 0.012 0.000 2.046 56 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 56 L C 2.273 179.150 176.870 0.011 0.000 1.077 56 L CA 1.078 55.922 54.840 0.008 0.000 0.747 56 L CB -0.598 41.459 42.059 -0.003 0.000 0.896 56 L HN 0.250 8.480 8.230 -0.000 0.000 0.432 57 D N 0.280 120.688 120.400 0.013 0.000 2.104 57 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 57 D C 2.264 178.576 176.300 0.020 0.000 0.994 57 D CA 1.350 55.360 54.000 0.016 0.000 0.830 57 D CB -0.136 40.676 40.800 0.019 0.000 0.959 57 D HN 0.286 8.656 8.370 -0.000 0.000 0.452 58 I N 0.670 121.256 120.570 0.028 0.000 2.226 58 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 58 I C 2.081 178.211 176.117 0.023 0.000 1.100 58 I CA 1.096 62.415 61.300 0.032 0.000 1.374 58 I CB -0.120 37.906 38.000 0.043 0.000 1.057 58 I HN -0.092 8.118 8.210 -0.000 0.000 0.413 59 D N 0.929 121.342 120.400 0.020 0.000 2.123 59 D HA -0.211 4.429 4.640 -0.001 0.000 0.196 59 D C 1.742 178.044 176.300 0.004 0.000 0.992 59 D CA 1.377 55.385 54.000 0.014 0.000 0.833 59 D CB -0.083 40.727 40.800 0.017 0.000 0.954 59 D HN 0.221 8.591 8.370 -0.000 0.000 0.455 60 D N -0.395 120.007 120.400 0.005 0.000 2.117 60 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 60 D C 2.275 178.573 176.300 -0.004 0.000 0.987 60 D CA 0.486 54.486 54.000 -0.000 0.000 0.829 60 D CB -0.247 40.554 40.800 0.002 0.000 0.961 60 D HN 0.346 8.716 8.370 -0.000 0.000 0.460 61 I N 0.744 121.315 120.570 0.002 0.000 2.163 61 I HA -0.244 3.926 4.170 -0.001 0.000 0.243 61 I C 2.418 178.525 176.117 -0.017 0.000 1.085 61 I CA 0.771 62.071 61.300 -0.001 0.000 1.347 61 I CB -0.152 37.855 38.000 0.011 0.000 1.044 61 I HN -0.031 8.179 8.210 -0.000 0.000 0.408 62 I N 0.320 120.880 120.570 -0.017 0.000 2.163 62 I HA -0.288 3.882 4.170 -0.001 0.000 0.243 62 I C 2.585 178.673 176.117 -0.049 0.000 1.085 62 I CA 1.334 62.611 61.300 -0.038 0.000 1.347 62 I CB -0.469 37.516 38.000 -0.025 0.000 1.044 62 I HN 0.267 8.477 8.210 -0.000 0.000 0.408 63 E N 0.249 120.428 120.200 -0.034 0.000 2.110 63 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 63 E C 2.237 178.812 176.600 -0.041 0.000 0.988 63 E CA 1.164 57.540 56.400 -0.039 0.000 0.804 63 E CB -0.213 29.471 29.700 -0.027 0.000 0.745 63 E HN 0.411 8.771 8.360 -0.000 0.000 0.458 64 M N 0.391 119.973 119.600 -0.030 0.000 2.117 64 M HA -0.171 4.309 4.480 -0.001 0.000 0.262 64 M C 2.277 178.559 176.300 -0.031 0.000 1.065 64 M CA 1.371 56.657 55.300 -0.024 0.000 1.114 64 M CB -0.788 31.805 32.600 -0.013 0.000 1.361 64 M HN 0.150 8.440 8.290 -0.000 0.000 0.408 65 Q N -0.125 119.649 119.800 -0.044 0.000 2.119 65 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 65 Q C 1.917 177.875 176.000 -0.070 0.000 0.972 65 Q CA 1.347 57.118 55.803 -0.053 0.000 0.847 65 Q CB 0.183 28.872 28.738 -0.083 0.000 0.903 65 Q HN 0.310 8.580 8.270 -0.000 0.000 0.433 66 V N 1.285 121.143 119.914 -0.095 0.000 2.261 66 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 66 V C 2.400 178.439 176.094 -0.092 0.000 1.047 66 V CA 1.639 63.866 62.300 -0.122 0.000 1.015 66 V CB -0.598 31.149 31.823 -0.127 0.000 0.642 66 V HN 0.416 8.606 8.190 -0.000 0.000 0.446 67 L N 0.137 121.321 121.223 -0.066 0.000 2.017 67 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 67 L C 2.491 179.341 176.870 -0.032 0.000 1.073 67 L CA 2.168 56.978 54.840 -0.050 0.000 0.745 67 L CB -0.916 41.120 42.059 -0.038 0.000 0.894 67 L HN 0.436 8.666 8.230 -0.000 0.000 0.432 68 N N -0.049 118.640 118.700 -0.019 0.000 2.084 68 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 68 N C 1.713 177.233 175.510 0.016 0.000 1.030 68 N CA 2.129 55.181 53.050 0.004 0.000 0.849 68 N CB -0.103 38.393 38.487 0.016 0.000 1.012 68 N HN 0.127 8.507 8.380 -0.000 0.000 0.423 69 T N -1.026 113.536 114.554 0.013 0.000 2.777 69 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 69 T C 1.713 176.420 174.700 0.012 0.000 1.040 69 T CA 1.782 63.908 62.100 0.044 0.000 1.141 69 T CB -0.709 68.188 68.868 0.049 0.000 0.868 69 T HN 0.320 8.560 8.240 -0.000 0.000 0.444 70 T N 1.958 116.489 114.554 -0.039 0.000 2.821 70 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 70 T C 1.683 176.362 174.700 -0.035 0.000 1.046 70 T CA 1.117 63.181 62.100 -0.060 0.000 1.139 70 T CB -0.441 68.369 68.868 -0.097 0.000 0.871 70 T HN 0.301 8.541 8.240 -0.000 0.000 0.454 71 D N 1.006 121.394 120.400 -0.020 0.000 2.104 71 D HA -0.055 4.584 4.640 -0.001 0.000 0.194 71 D C 2.378 178.689 176.300 0.019 0.000 0.994 71 D CA 1.384 55.382 54.000 -0.003 0.000 0.830 71 D CB -0.808 39.994 40.800 0.002 0.000 0.959 71 D HN 0.467 8.837 8.370 -0.000 0.000 0.452 72 G N 0.657 109.477 108.800 0.033 0.000 2.421 72 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.216 72 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.216 72 G C 1.834 176.772 174.900 0.063 0.000 1.171 72 G CA 0.456 45.589 45.100 0.054 0.000 0.775 72 G HN 0.275 8.565 8.290 -0.000 0.000 0.543 73 I N 0.521 121.125 120.570 0.057 0.000 2.226 73 I HA -0.165 4.005 4.170 -0.001 0.000 0.245 73 I C 2.672 178.836 176.117 0.079 0.000 1.100 73 I CA 1.579 62.918 61.300 0.066 0.000 1.374 73 I CB -0.226 37.792 38.000 0.032 0.000 1.057 73 I HN 0.324 8.534 8.210 -0.000 0.000 0.413 74 E N 1.329 121.547 120.200 0.031 0.000 2.085 74 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 74 E C 2.245 178.913 176.600 0.112 0.000 0.994 74 E CA 1.469 57.892 56.400 0.037 0.000 0.801 74 E CB -0.042 29.649 29.700 -0.016 0.000 0.743 74 E HN 0.495 8.855 8.360 -0.000 0.000 0.453 75 A N 0.854 123.723 122.820 0.080 0.000 1.898 75 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 75 A C 2.130 179.768 177.584 0.090 0.000 1.181 75 A CA 1.144 53.227 52.037 0.077 0.000 0.620 75 A CB -0.605 18.427 19.000 0.054 0.000 0.819 75 A HN 0.378 8.528 8.150 -0.000 0.000 0.442 76 L N -1.709 119.574 121.223 0.100 0.000 2.046 76 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 76 L C 2.180 179.114 176.870 0.107 0.000 1.077 76 L CA 1.901 56.796 54.840 0.091 0.000 0.747 76 L CB -0.602 41.513 42.059 0.093 0.000 0.896 76 L HN 0.438 8.668 8.230 -0.000 0.000 0.432 77 F N 0.276 120.228 119.950 0.003 0.000 2.250 77 F HA -0.260 4.266 4.527 -0.001 0.000 0.301 77 F C 2.204 178.002 175.800 -0.003 0.000 1.077 77 F CA 1.634 59.632 58.000 -0.004 0.000 1.348 77 F CB -0.160 38.831 39.000 -0.014 0.000 1.040 77 F HN 0.065 8.365 8.300 -0.000 0.000 0.509 78 K N -0.075 120.381 120.400 0.092 0.000 2.097 78 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 78 K C 2.119 178.684 176.600 -0.058 0.000 1.050 78 K CA 1.466 57.765 56.287 0.020 0.000 0.938 78 K CB -0.173 32.366 32.500 0.065 0.000 0.718 78 K HN 0.254 8.504 8.250 -0.000 0.000 0.442 79 K N 1.638 122.011 120.400 -0.046 0.000 2.128 79 K HA -0.077 4.243 4.320 -0.001 0.000 0.202 79 K C -0.065 176.475 176.600 -0.099 0.000 1.050 79 K CA 0.765 57.019 56.287 -0.056 0.000 0.966 79 K CB 0.488 32.975 32.500 -0.022 0.000 0.759 79 K HN 0.156 8.406 8.250 -0.000 0.000 0.454 80 E N 1.281 121.407 120.200 -0.123 0.000 2.437 80 E HA 0.251 4.600 4.350 -0.001 0.000 0.238 80 E C -2.625 173.802 176.600 -0.288 0.000 0.969 80 E CA -2.397 53.913 56.400 -0.150 0.000 0.759 80 E CB 1.490 31.152 29.700 -0.064 0.000 1.283 80 E HN -0.027 8.333 8.360 -0.000 0.000 0.416 81 P HA 0.059 4.479 4.420 -0.000 0.000 0.241 81 P C -0.781 176.278 177.300 -0.401 0.000 1.760 81 P CA -0.254 62.219 63.100 -1.046 0.000 1.081 81 P CB -0.009 31.112 31.700 -0.965 0.000 1.975 82 K N 2.272 122.611 120.400 -0.102 0.000 2.234 82 K HA 0.239 4.558 4.320 -0.001 0.000 0.282 82 K C 1.158 177.891 176.600 0.220 0.000 1.039 82 K CA -0.411 55.925 56.287 0.082 0.000 0.928 82 K CB 1.560 34.111 32.500 0.084 0.000 1.039 82 K HN 0.209 8.459 8.250 -0.000 0.000 0.470 83 R N 1.590 122.175 120.500 0.142 0.000 2.334 83 R HA 0.055 4.394 4.340 -0.001 0.000 0.216 83 R C -0.255 175.799 176.300 -0.410 0.000 0.905 83 R CA 0.210 56.279 56.100 -0.051 0.000 1.064 83 R CB 0.189 30.420 30.300 -0.115 0.000 1.046 83 R HN 0.561 8.831 8.270 -0.000 0.000 0.508 84 H N -0.285 118.823 119.070 0.064 0.000 2.924 84 H HA 0.440 4.996 4.556 -0.001 0.000 0.333 84 H C -0.805 174.541 175.328 0.030 0.000 0.979 84 H CA -0.310 55.756 56.048 0.030 0.000 1.326 84 H CB 1.633 31.402 29.762 0.013 0.000 1.600 84 H HN -0.162 8.118 8.280 -0.000 0.000 0.520 85 L N 1.515 122.799 121.223 0.101 0.000 2.350 85 L HA 0.866 5.205 4.340 -0.001 0.000 0.260 85 L C -0.345 176.568 176.870 0.072 0.000 1.015 85 L CA -1.275 53.614 54.840 0.081 0.000 0.821 85 L CB 2.160 44.267 42.059 0.079 0.000 1.370 85 L HN 0.649 8.879 8.230 -0.000 0.000 0.416 86 A N 1.109 123.964 122.820 0.058 0.000 2.340 86 A HA 0.780 5.100 4.320 -0.001 0.000 0.331 86 A C -1.551 176.109 177.584 0.126 0.000 1.140 86 A CA -0.289 51.776 52.037 0.046 0.000 0.801 86 A CB 1.176 20.143 19.000 -0.054 0.000 1.234 86 A HN 0.523 8.673 8.150 -0.000 0.000 0.469 87 F N 2.349 122.292 119.950 -0.011 0.000 2.562 87 F HA 0.498 5.024 4.527 -0.000 0.000 0.319 87 F C -0.563 175.253 175.800 0.027 0.000 1.154 87 F CA -0.571 57.444 58.000 0.025 0.000 0.931 87 F CB 1.740 40.752 39.000 0.021 0.000 1.198 87 F HN 0.391 8.691 8.300 -0.000 0.000 0.444 88 V N 6.774 126.504 119.914 -0.306 0.000 2.572 88 V HA 0.376 4.495 4.120 -0.001 0.000 0.291 88 V C -0.035 175.992 176.094 -0.112 0.000 1.039 88 V CA -0.103 62.061 62.300 -0.228 0.000 1.055 88 V CB 0.800 32.427 31.823 -0.326 0.000 0.969 88 V HN 0.635 8.825 8.190 -0.000 0.000 0.482 89 V N 3.017 122.852 119.914 -0.131 0.000 3.113 89 V HA 0.700 4.820 4.120 -0.001 0.000 0.316 89 V C -1.349 174.491 176.094 -0.423 0.000 1.125 89 V CA -1.067 61.231 62.300 -0.002 0.000 1.026 89 V CB 2.043 34.009 31.823 0.238 0.000 1.080 89 V HN 0.603 8.793 8.190 -0.000 0.000 0.444 90 Y N 1.212 121.635 120.300 0.204 0.000 2.326 90 Y HA 0.562 5.111 4.550 -0.001 0.000 0.329 90 Y C -1.898 174.075 175.900 0.120 0.000 0.973 90 Y CA -1.929 56.258 58.100 0.145 0.000 1.162 90 Y CB 2.333 40.935 38.460 0.237 0.000 1.147 90 Y HN 0.469 8.749 8.280 -0.000 0.000 0.456 91 P HA -0.032 4.388 4.420 -0.000 0.000 0.227 91 P C 0.253 177.622 177.300 0.115 0.000 1.161 91 P CA 0.886 64.055 63.100 0.115 0.000 0.788 91 P CB 0.627 32.374 31.700 0.079 0.000 0.822 92 T N -4.687 109.958 114.554 0.152 0.000 2.916 92 T HA 0.344 4.693 4.350 -0.001 0.000 0.292 92 T C 0.960 175.763 174.700 0.171 0.000 1.055 92 T CA -0.566 61.611 62.100 0.130 0.000 1.009 92 T CB 2.271 71.204 68.868 0.109 0.000 1.118 92 T HN -0.269 7.971 8.240 -0.000 0.000 0.497 93 Q N 1.369 121.249 119.800 0.134 0.000 2.096 93 Q HA -0.030 4.310 4.340 -0.001 0.000 0.204 93 Q C 2.337 178.443 176.000 0.177 0.000 0.982 93 Q CA 2.610 58.512 55.803 0.166 0.000 0.850 93 Q CB -1.070 27.735 28.738 0.112 0.000 0.901 93 Q HN 0.930 9.200 8.270 -0.000 0.000 0.422 94 A N 0.169 123.064 122.820 0.125 0.000 1.883 94 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 94 A C 2.156 179.811 177.584 0.119 0.000 1.186 94 A CA 1.742 53.835 52.037 0.094 0.000 0.624 94 A CB -0.822 18.221 19.000 0.073 0.000 0.822 94 A HN 0.492 8.642 8.150 -0.000 0.000 0.444 95 I N -2.230 118.453 120.570 0.188 0.000 2.252 95 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 95 I C 2.473 178.774 176.117 0.307 0.000 1.102 95 I CA 1.588 63.062 61.300 0.291 0.000 1.385 95 I CB -0.446 37.740 38.000 0.310 0.000 1.064 95 I HN 0.522 8.732 8.210 -0.000 0.000 0.414 96 Y N 2.200 122.567 120.300 0.111 0.000 2.128 96 Y HA -0.354 4.196 4.550 -0.001 0.000 0.284 96 Y C 2.929 178.738 175.900 -0.152 0.000 1.154 96 Y CA 2.361 60.413 58.100 -0.081 0.000 1.149 96 Y CB -0.780 37.688 38.460 0.013 0.000 0.976 96 Y HN 0.309 8.589 8.280 -0.000 0.000 0.505 97 T N -1.843 112.651 114.554 -0.099 0.000 2.821 97 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 97 T C 1.884 176.433 174.700 -0.251 0.000 1.046 97 T CA 1.473 63.436 62.100 -0.228 0.000 1.139 97 T CB -0.668 68.164 68.868 -0.061 0.000 0.871 97 T HN 0.583 8.823 8.240 -0.000 0.000 0.454 98 Q N -0.224 119.469 119.800 -0.178 0.000 2.096 98 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 98 Q C 1.595 177.340 176.000 -0.426 0.000 0.982 98 Q CA 1.660 57.294 55.803 -0.281 0.000 0.850 98 Q CB -0.257 28.308 28.738 -0.289 0.000 0.901 98 Q HN 0.750 9.020 8.270 -0.000 0.000 0.422 99 Y N -0.531 119.586 120.300 -0.304 0.000 2.478 99 Y HA 0.198 4.748 4.550 -0.001 0.000 0.261 99 Y C 0.305 175.873 175.900 -0.554 0.000 1.127 99 Y CA 0.159 58.050 58.100 -0.348 0.000 1.288 99 Y CB 0.819 39.115 38.460 -0.272 0.000 1.084 99 Y HN 0.120 8.400 8.280 -0.000 0.000 0.530 100 N N 0.600 118.940 118.700 -0.599 0.000 2.642 100 N HA 0.137 4.877 4.740 -0.001 0.000 0.308 100 N C -2.354 172.778 175.510 -0.630 0.000 1.914 100 N CA -0.752 51.799 53.050 -0.832 0.000 0.893 100 N CB 0.646 38.429 38.487 -1.173 0.000 1.322 100 N HN 0.152 8.532 8.380 -0.000 0.000 0.490 101 P HA -0.136 4.284 4.420 -0.000 0.000 0.218 101 P C 0.893 178.070 177.300 -0.205 0.000 1.148 101 P CA 1.283 64.219 63.100 -0.273 0.000 0.822 101 P CB 0.509 32.085 31.700 -0.208 0.000 0.784 102 E N -1.494 118.557 120.200 -0.247 0.000 2.274 102 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 102 E C 1.534 178.203 176.600 0.116 0.000 0.996 102 E CA 0.579 56.923 56.400 -0.093 0.000 0.840 102 E CB -0.345 29.295 29.700 -0.100 0.000 0.772 102 E HN 0.229 8.589 8.360 -0.000 0.000 0.491 103 F N 0.417 120.300 119.950 -0.112 0.000 2.615 103 F HA 0.047 4.574 4.527 -0.000 0.000 0.297 103 F C 1.823 177.623 175.800 0.001 0.000 1.124 103 F CA 0.359 58.335 58.000 -0.040 0.000 1.451 103 F CB -0.493 38.463 39.000 -0.073 0.000 1.103 103 F HN -0.000 8.300 8.300 -0.000 0.000 0.569 104 L N -0.246 121.043 121.223 0.111 0.000 2.131 104 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 104 L C 2.454 179.390 176.870 0.109 0.000 1.092 104 L CA 1.519 56.415 54.840 0.092 0.000 0.759 104 L CB -1.043 41.018 42.059 0.002 0.000 0.903 104 L HN 0.168 8.398 8.230 -0.000 0.000 0.435 105 S N -0.765 114.991 115.700 0.093 0.000 2.423 105 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 105 S C 2.044 176.697 174.600 0.089 0.000 1.014 105 S CA 1.037 59.284 58.200 0.078 0.000 0.965 105 S CB -0.265 62.972 63.200 0.061 0.000 0.785 105 S HN 0.566 8.876 8.310 -0.000 0.000 0.495 106 S N 1.187 116.954 115.700 0.112 0.000 2.510 106 S HA 0.358 4.828 4.470 -0.001 0.000 0.230 106 S C 0.571 175.240 174.600 0.115 0.000 1.066 106 S CA -0.375 57.883 58.200 0.097 0.000 0.941 106 S CB -0.484 62.765 63.200 0.082 0.000 0.829 106 S HN 0.421 8.731 8.310 -0.000 0.000 0.530 107 L N 2.457 123.784 121.223 0.173 0.000 2.445 107 L HA 0.461 4.801 4.340 -0.001 0.000 0.252 107 L C -2.440 174.617 176.870 0.311 0.000 1.105 107 L CA -1.860 53.110 54.840 0.217 0.000 0.943 107 L CB 1.810 44.020 42.059 0.253 0.000 1.277 107 L HN 0.080 8.310 8.230 -0.000 0.000 0.465 108 P HA -0.019 4.401 4.420 -0.000 0.000 0.226 108 P C 0.050 177.526 177.300 0.294 0.000 1.153 108 P CA 1.037 64.277 63.100 0.233 0.000 0.777 108 P CB 0.375 32.158 31.700 0.139 0.000 0.794 109 L N -1.805 119.535 121.223 0.196 0.000 2.346 109 L HA 0.315 4.655 4.340 -0.001 0.000 0.276 109 L C 1.744 178.455 176.870 -0.264 0.000 1.006 109 L CA -0.447 54.424 54.840 0.051 0.000 0.817 109 L CB 1.660 43.738 42.059 0.033 0.000 1.272 109 L HN -0.316 7.914 8.230 -0.000 0.000 0.421 110 T N 0.236 114.510 114.554 -0.467 0.000 2.833 110 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 110 T C 1.402 175.942 174.700 -0.267 0.000 1.054 110 T CA 1.813 63.446 62.100 -0.778 0.000 1.135 110 T CB 0.111 68.751 68.868 -0.380 0.000 0.869 110 T HN 0.616 8.856 8.240 -0.000 0.000 0.466 111 E N 0.862 120.990 120.200 -0.120 0.000 2.118 111 E HA -0.065 4.284 4.350 -0.001 0.000 0.195 111 E C 2.103 178.694 176.600 -0.015 0.000 0.992 111 E CA 1.012 57.388 56.400 -0.039 0.000 0.804 111 E CB -0.342 29.345 29.700 -0.022 0.000 0.741 111 E HN 0.497 8.857 8.360 -0.000 0.000 0.458 112 L N -0.801 120.410 121.223 -0.019 0.000 2.056 112 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 112 L C 2.266 179.168 176.870 0.054 0.000 1.078 112 L CA 1.219 56.074 54.840 0.024 0.000 0.749 112 L CB -0.453 41.636 42.059 0.051 0.000 0.901 112 L HN 0.194 8.424 8.230 -0.000 0.000 0.433 113 Y N 1.362 121.621 120.300 -0.068 0.000 2.181 113 Y HA -0.229 4.320 4.550 -0.000 0.000 0.288 113 Y C 2.543 178.505 175.900 0.104 0.000 1.146 113 Y CA 1.580 59.709 58.100 0.049 0.000 1.164 113 Y CB -0.109 38.418 38.460 0.112 0.000 0.982 113 Y HN 0.224 8.504 8.280 -0.000 0.000 0.515 114 N N -0.804 117.995 118.700 0.165 0.000 2.166 114 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 114 N C 1.758 177.312 175.510 0.073 0.000 1.019 114 N CA 1.880 55.009 53.050 0.132 0.000 0.856 114 N CB -0.761 37.787 38.487 0.102 0.000 0.993 114 N HN 0.339 8.719 8.380 -0.000 0.000 0.426 115 T N 0.995 115.575 114.554 0.042 0.000 2.708 115 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 115 T C 1.974 176.683 174.700 0.017 0.000 1.037 115 T CA 1.455 63.587 62.100 0.054 0.000 1.146 115 T CB -0.379 68.509 68.868 0.032 0.000 0.865 115 T HN 0.345 8.585 8.240 -0.000 0.000 0.435 116 A N 1.429 124.199 122.820 -0.084 0.000 1.902 116 A HA 0.117 4.436 4.320 -0.001 0.000 0.217 116 A C 2.638 180.047 177.584 -0.291 0.000 1.181 116 A CA 1.912 53.836 52.037 -0.188 0.000 0.623 116 A CB -1.103 17.738 19.000 -0.265 0.000 0.818 116 A HN 0.514 8.664 8.150 -0.000 0.000 0.443 117 A N -1.260 121.377 122.820 -0.305 0.000 1.902 117 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 117 A C 2.131 179.563 177.584 -0.254 0.000 1.181 117 A CA 1.351 53.124 52.037 -0.440 0.000 0.623 117 A CB -0.935 17.989 19.000 -0.126 0.000 0.818 117 A HN 0.871 9.021 8.150 -0.000 0.000 0.443 118 W N 0.969 122.145 121.300 -0.207 0.000 2.358 118 W HA -0.184 4.476 4.660 -0.001 0.000 0.303 118 W C 2.170 178.592 176.519 -0.161 0.000 1.208 118 W CA 1.742 58.998 57.345 -0.148 0.000 1.274 118 W CB -0.227 29.180 29.460 -0.090 0.000 1.138 118 W HN 0.329 8.509 8.180 -0.000 0.000 0.515 119 R N -0.003 120.364 120.500 -0.221 0.000 2.092 119 R HA -0.154 4.185 4.340 -0.001 0.000 0.231 119 R C 2.209 178.291 176.300 -0.364 0.000 1.119 119 R CA 1.707 57.630 56.100 -0.294 0.000 0.970 119 R CB -0.670 29.551 30.300 -0.132 0.000 0.864 119 R HN 0.280 8.550 8.270 -0.000 0.000 0.440 120 I N 1.103 121.439 120.570 -0.389 0.000 2.179 120 I HA -0.320 3.850 4.170 -0.001 0.000 0.242 120 I C 2.658 178.527 176.117 -0.414 0.000 1.088 120 I CA 1.370 62.424 61.300 -0.410 0.000 1.357 120 I CB -0.254 37.397 38.000 -0.581 0.000 1.051 120 I HN 0.134 8.344 8.210 -0.000 0.000 0.409 121 K N 1.389 121.499 120.400 -0.484 0.000 2.044 121 K HA -0.293 4.027 4.320 -0.001 0.000 0.210 121 K C 2.231 178.522 176.600 -0.515 0.000 1.049 121 K CA 1.944 57.952 56.287 -0.466 0.000 0.927 121 K CB -0.099 32.096 32.500 -0.508 0.000 0.713 121 K HN 0.094 8.344 8.250 -0.000 0.000 0.443 122 K N 0.529 120.514 120.400 -0.692 0.000 2.026 122 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 122 K C 2.085 178.480 176.600 -0.342 0.000 1.048 122 K CA 1.925 57.872 56.287 -0.566 0.000 0.929 122 K CB -0.083 32.042 32.500 -0.626 0.000 0.713 122 K HN 0.128 8.378 8.250 -0.000 0.000 0.439 123 E N 0.319 120.334 120.200 -0.308 0.000 2.051 123 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 123 E C 1.824 178.297 176.600 -0.211 0.000 0.991 123 E CA 1.802 58.068 56.400 -0.224 0.000 0.799 123 E CB -0.410 29.169 29.700 -0.201 0.000 0.748 123 E HN 0.397 8.757 8.360 -0.000 0.000 0.449 124 C N 0.740 119.901 119.300 -0.232 0.000 2.425 124 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 124 C C 2.569 177.430 174.990 -0.216 0.000 1.280 124 C CA 1.178 60.067 59.018 -0.215 0.000 1.744 124 C CB -0.828 26.789 27.740 -0.205 0.000 1.989 124 C HN 0.516 8.746 8.230 -0.000 0.000 0.491 125 K N 0.454 120.721 120.400 -0.221 0.000 2.025 125 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 125 K C 1.991 178.492 176.600 -0.166 0.000 1.049 125 K CA 1.356 57.529 56.287 -0.191 0.000 0.933 125 K CB -0.346 32.038 32.500 -0.194 0.000 0.714 125 K HN 0.346 8.596 8.250 -0.000 0.000 0.438 126 L N 0.801 121.926 121.223 -0.164 0.000 2.027 126 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 126 L C 2.056 178.850 176.870 -0.127 0.000 1.074 126 L CA 1.725 56.486 54.840 -0.131 0.000 0.745 126 L CB -0.154 41.831 42.059 -0.123 0.000 0.898 126 L HN 0.233 8.463 8.230 -0.000 0.000 0.433 127 V N -4.162 115.665 119.914 -0.144 0.000 3.431 127 V HA 0.146 4.266 4.120 -0.001 0.000 0.253 127 V C 1.724 177.715 176.094 -0.172 0.000 1.184 127 V CA 0.798 63.016 62.300 -0.136 0.000 1.104 127 V CB -0.053 31.698 31.823 -0.121 0.000 0.799 127 V HN 0.345 8.535 8.190 -0.000 0.000 0.462 128 L N -0.460 120.630 121.223 -0.222 0.000 2.701 128 L HA 0.434 4.774 4.340 -0.001 0.000 0.238 128 L C 0.902 177.569 176.870 -0.339 0.000 1.106 128 L CA 0.217 54.859 54.840 -0.331 0.000 0.898 128 L CB -0.172 41.644 42.059 -0.405 0.000 1.188 128 L HN 0.287 8.517 8.230 -0.000 0.000 0.508 129 E N 0.563 120.622 120.200 -0.235 0.000 2.360 129 E HA -0.181 4.169 4.350 -0.001 0.000 0.238 129 E C -0.527 175.938 176.600 -0.225 0.000 1.186 129 E CA 0.004 56.289 56.400 -0.191 0.000 0.719 129 E CB -1.291 28.325 29.700 -0.140 0.000 1.236 129 E HN 0.151 8.511 8.360 -0.000 0.000 0.386 130 V N 1.068 120.830 119.914 -0.254 0.000 2.513 130 V HA 0.228 4.348 4.120 -0.001 0.000 0.299 130 V C 0.054 176.018 176.094 -0.216 0.000 1.035 130 V CA -0.564 61.589 62.300 -0.245 0.000 0.889 130 V CB 1.926 33.604 31.823 -0.242 0.000 0.988 130 V HN 0.183 8.373 8.190 -0.000 0.000 0.440 131 D N 4.065 124.315 120.400 -0.250 0.000 2.359 131 D HA 0.362 5.002 4.640 -0.001 0.000 0.230 131 D C -0.635 175.621 176.300 -0.073 0.000 1.118 131 D CA -0.084 53.825 54.000 -0.153 0.000 0.844 131 D CB 1.430 42.171 40.800 -0.098 0.000 1.059 131 D HN 0.225 8.595 8.370 -0.000 0.000 0.493 132 V N 3.804 123.674 119.914 -0.073 0.000 2.364 132 V HA 0.312 4.432 4.120 -0.001 0.000 0.272 132 V C 0.309 176.408 176.094 0.008 0.000 1.036 132 V CA -0.699 61.587 62.300 -0.025 0.000 0.880 132 V CB 1.285 33.065 31.823 -0.073 0.000 0.991 132 V HN 0.575 8.765 8.190 -0.000 0.000 0.460 133 S N 6.171 121.902 115.700 0.053 0.000 2.475 133 S HA 0.538 5.007 4.470 -0.001 0.000 0.281 133 S C -0.144 174.512 174.600 0.092 0.000 1.198 133 S CA -0.494 57.743 58.200 0.061 0.000 1.063 133 S CB 0.626 63.849 63.200 0.038 0.000 0.972 133 S HN 0.516 8.826 8.310 -0.000 0.000 0.486 134 L N 4.575 125.865 121.223 0.112 0.000 2.283 134 L HA 0.364 4.703 4.340 -0.001 0.000 0.287 134 L C -0.588 176.340 176.870 0.097 0.000 1.073 134 L CA -0.394 54.539 54.840 0.156 0.000 0.822 134 L CB 0.108 42.276 42.059 0.182 0.000 1.186 134 L HN 0.424 8.654 8.230 -0.000 0.000 0.436 135 I N 3.260 123.871 120.570 0.068 0.000 2.328 135 I HA 0.200 4.370 4.170 -0.001 0.000 0.287 135 I C 0.305 176.434 176.117 0.020 0.000 1.012 135 I CA -0.531 60.769 61.300 -0.000 0.000 1.195 135 I CB 0.920 38.849 38.000 -0.118 0.000 1.350 135 I HN 0.578 8.788 8.210 -0.000 0.000 0.464 136 N N 4.381 123.108 118.700 0.045 0.000 2.454 136 N HA 0.064 4.803 4.740 -0.001 0.000 0.260 136 N C -0.185 175.365 175.510 0.066 0.000 1.218 136 N CA -0.489 52.574 53.050 0.023 0.000 0.904 136 N CB 0.757 39.273 38.487 0.048 0.000 1.065 136 N HN 0.357 8.737 8.380 -0.000 0.000 0.462 137 L N 3.696 124.840 121.223 -0.131 0.000 2.534 137 L HA 0.014 4.354 4.340 -0.001 0.000 0.271 137 L C 0.043 176.805 176.870 -0.180 0.000 1.178 137 L CA 0.402 55.095 54.840 -0.246 0.000 0.907 137 L CB -0.055 41.687 42.059 -0.529 0.000 1.164 137 L HN 0.536 8.766 8.230 -0.000 0.000 0.482 138 N N 4.406 122.943 118.700 -0.270 0.000 2.485 138 N HA 0.082 4.822 4.740 -0.001 0.000 0.243 138 N C 0.890 176.224 175.510 -0.293 0.000 0.987 138 N CA -0.262 52.694 53.050 -0.156 0.000 0.940 138 N CB 1.334 39.859 38.487 0.062 0.000 1.122 138 N HN 0.555 8.935 8.380 -0.000 0.000 0.509 139 V N 3.676 123.511 119.914 -0.130 0.000 2.287 139 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 139 V C 2.379 178.449 176.094 -0.039 0.000 1.053 139 V CA 1.926 64.203 62.300 -0.038 0.000 1.027 139 V CB -0.570 31.306 31.823 0.088 0.000 0.646 139 V HN 0.730 8.920 8.190 -0.000 0.000 0.447 140 E N 0.308 120.491 120.200 -0.030 0.000 2.051 140 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 140 E C 2.245 178.820 176.600 -0.042 0.000 0.991 140 E CA 1.526 57.914 56.400 -0.019 0.000 0.799 140 E CB -0.240 29.465 29.700 0.009 0.000 0.748 140 E HN 0.546 8.906 8.360 -0.000 0.000 0.449 141 A N 0.388 123.177 122.820 -0.052 0.000 1.902 141 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 141 A C 2.078 179.548 177.584 -0.189 0.000 1.181 141 A CA 1.522 53.558 52.037 -0.001 0.000 0.623 141 A CB -0.944 18.177 19.000 0.201 0.000 0.818 141 A HN 0.589 8.739 8.150 -0.000 0.000 0.443 142 Y N 0.856 120.702 120.300 -0.756 0.000 2.145 142 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 142 Y C 2.185 177.931 175.900 -0.256 0.000 1.145 142 Y CA 2.088 59.666 58.100 -0.869 0.000 1.148 142 Y CB -0.414 37.473 38.460 -0.955 0.000 0.981 142 Y HN 0.286 8.566 8.280 -0.000 0.000 0.507 143 K N -0.107 120.116 120.400 -0.295 0.000 2.032 143 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 143 K C 2.376 178.879 176.600 -0.163 0.000 1.048 143 K CA 1.331 57.459 56.287 -0.265 0.000 0.927 143 K CB -0.489 31.940 32.500 -0.118 0.000 0.712 143 K HN 0.382 8.632 8.250 -0.000 0.000 0.441 144 A N 0.745 123.523 122.820 -0.070 0.000 1.908 144 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 144 A C 2.082 179.685 177.584 0.031 0.000 1.181 144 A CA 1.499 53.533 52.037 -0.005 0.000 0.627 144 A CB -0.816 18.209 19.000 0.042 0.000 0.818 144 A HN 0.457 8.607 8.150 -0.000 0.000 0.445 145 Y N 0.360 120.633 120.300 -0.044 0.000 2.145 145 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 145 Y C 2.554 178.434 175.900 -0.032 0.000 1.145 145 Y CA 2.005 60.131 58.100 0.044 0.000 1.148 145 Y CB -0.230 38.370 38.460 0.233 0.000 0.981 145 Y HN 0.222 8.502 8.280 -0.000 0.000 0.507 146 R N 0.153 120.593 120.500 -0.100 0.000 2.091 146 R HA -0.217 4.123 4.340 -0.001 0.000 0.238 146 R C 2.321 178.514 176.300 -0.178 0.000 1.136 146 R CA 1.803 57.785 56.100 -0.197 0.000 0.959 146 R CB -0.448 29.659 30.300 -0.321 0.000 0.856 146 R HN 0.521 8.791 8.270 -0.000 0.000 0.437 147 E N 1.127 121.241 120.200 -0.145 0.000 2.031 147 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 147 E C 1.930 178.465 176.600 -0.109 0.000 0.994 147 E CA 1.432 57.769 56.400 -0.106 0.000 0.800 147 E CB 0.090 29.744 29.700 -0.077 0.000 0.752 147 E HN 0.368 8.728 8.360 -0.000 0.000 0.447 148 Q N -0.239 119.488 119.800 -0.123 0.000 2.170 148 Q HA -0.084 4.255 4.340 -0.001 0.000 0.203 148 Q C 1.339 177.241 176.000 -0.163 0.000 0.976 148 Q CA 1.173 56.903 55.803 -0.122 0.000 0.858 148 Q CB 0.071 28.745 28.738 -0.106 0.000 0.907 148 Q HN 0.273 8.543 8.270 -0.000 0.000 0.433 149 N N -1.072 117.479 118.700 -0.249 0.000 2.205 149 N HA 0.089 4.829 4.740 -0.001 0.000 0.201 149 N C 0.209 175.630 175.510 -0.148 0.000 1.128 149 N CA 0.739 53.643 53.050 -0.243 0.000 0.867 149 N CB 1.521 39.742 38.487 -0.444 0.000 0.996 149 N HN 0.291 8.671 8.380 -0.000 0.000 0.503 150 G N 1.669 110.395 108.800 -0.122 0.000 2.273 150 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.280 150 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.280 150 G C -0.208 174.656 174.900 -0.061 0.000 1.047 150 G CA 0.164 45.217 45.100 -0.078 0.000 0.869 150 G HN 0.242 8.532 8.290 -0.000 0.000 0.502 151 L N 0.902 122.081 121.223 -0.073 0.000 2.309 151 L HA 0.617 4.957 4.340 -0.001 0.000 0.282 151 L C 1.182 178.035 176.870 -0.029 0.000 1.036 151 L CA -0.529 54.294 54.840 -0.028 0.000 0.806 151 L CB 1.731 43.796 42.059 0.009 0.000 1.220 151 L HN 0.376 8.606 8.230 -0.000 0.000 0.429 152 S N 0.610 116.312 115.700 0.003 0.000 2.645 152 S HA 0.258 4.727 4.470 -0.001 0.000 0.266 152 S C -0.129 174.502 174.600 0.052 0.000 1.258 152 S CA -0.828 57.377 58.200 0.009 0.000 0.990 152 S CB 1.480 64.689 63.200 0.016 0.000 0.967 152 S HN 0.554 8.864 8.310 -0.000 0.000 0.556 153 E N 1.169 121.409 120.200 0.066 0.000 2.257 153 E HA 0.378 4.728 4.350 -0.001 0.000 0.278 153 E C -0.492 176.205 176.600 0.160 0.000 1.049 153 E CA 0.116 56.616 56.400 0.167 0.000 0.876 153 E CB 0.796 30.595 29.700 0.166 0.000 1.035 153 E HN 0.807 9.167 8.360 -0.000 0.000 0.419 154 S N 2.909 118.737 115.700 0.213 0.000 2.587 154 S HA 0.400 4.869 4.470 -0.001 0.000 0.269 154 S C 0.656 175.339 174.600 0.138 0.000 1.154 154 S CA -0.901 57.381 58.200 0.136 0.000 0.824 154 S CB 1.206 64.468 63.200 0.104 0.000 1.118 154 S HN 0.515 8.825 8.310 -0.000 0.000 0.462 155 R N 0.578 121.125 120.500 0.079 0.000 2.091 155 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 155 R C 1.604 177.949 176.300 0.075 0.000 1.136 155 R CA 2.128 58.265 56.100 0.061 0.000 0.959 155 R CB -0.493 29.839 30.300 0.052 0.000 0.856 155 R HN 0.737 9.007 8.270 -0.000 0.000 0.437 156 E N 0.106 120.361 120.200 0.092 0.000 2.058 156 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 156 E C 2.091 178.781 176.600 0.150 0.000 0.997 156 E CA 1.674 58.136 56.400 0.103 0.000 0.801 156 E CB -0.134 29.624 29.700 0.096 0.000 0.746 156 E HN 0.121 8.481 8.360 -0.000 0.000 0.450 157 S N 0.127 115.950 115.700 0.205 0.000 2.368 157 S HA -0.142 4.328 4.470 -0.001 0.000 0.225 157 S C 1.816 176.666 174.600 0.417 0.000 1.030 157 S CA 1.151 59.553 58.200 0.336 0.000 0.999 157 S CB -0.174 63.245 63.200 0.366 0.000 0.844 157 S HN 0.202 8.512 8.310 -0.000 0.000 0.459 158 R N 1.270 121.893 120.500 0.205 0.000 2.091 158 R HA -0.034 4.306 4.340 -0.001 0.000 0.238 158 R C 2.552 178.884 176.300 0.054 0.000 1.136 158 R CA 1.349 57.390 56.100 -0.098 0.000 0.959 158 R CB -0.499 29.625 30.300 -0.294 0.000 0.856 158 R HN 0.402 8.672 8.270 -0.000 0.000 0.437 159 A N 1.485 124.335 122.820 0.050 0.000 1.898 159 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 159 A C 1.902 179.506 177.584 0.033 0.000 1.181 159 A CA 1.257 53.304 52.037 0.017 0.000 0.620 159 A CB -0.231 18.781 19.000 0.020 0.000 0.819 159 A HN 0.188 8.338 8.150 -0.000 0.000 0.442 160 K N -1.656 118.811 120.400 0.112 0.000 2.009 160 K HA -0.228 4.092 4.320 -0.001 0.000 0.210 160 K C 1.832 178.414 176.600 -0.030 0.000 1.049 160 K CA 1.735 58.100 56.287 0.130 0.000 0.929 160 K CB -0.338 32.340 32.500 0.297 0.000 0.714 160 K HN 0.719 8.969 8.250 -0.000 0.000 0.440 161 W N 1.585 122.719 121.300 -0.277 0.000 2.335 161 W HA -0.246 4.413 4.660 -0.000 0.000 0.311 161 W C 2.131 178.425 176.519 -0.376 0.000 1.213 161 W CA 2.205 59.133 57.345 -0.695 0.000 1.274 161 W CB -0.480 28.755 29.460 -0.373 0.000 1.148 161 W HN 0.096 8.276 8.180 -0.000 0.000 0.498 162 A N 0.836 123.413 122.820 -0.406 0.000 1.940 162 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 162 A C 2.125 179.417 177.584 -0.487 0.000 1.176 162 A CA 2.620 54.291 52.037 -0.610 0.000 0.631 162 A CB -1.578 17.283 19.000 -0.231 0.000 0.814 162 A HN 0.518 8.668 8.150 -0.000 0.000 0.446 163 A N -0.276 122.367 122.820 -0.296 0.000 2.024 163 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 163 A C 2.311 179.757 177.584 -0.230 0.000 1.164 163 A CA 2.330 54.253 52.037 -0.190 0.000 0.643 163 A CB -1.293 17.656 19.000 -0.086 0.000 0.806 163 A HN 0.860 9.010 8.150 -0.000 0.000 0.451 164 T N -3.454 110.887 114.554 -0.354 0.000 3.118 164 T HA -0.009 4.340 4.350 -0.001 0.000 0.260 164 T C 1.281 175.784 174.700 -0.330 0.000 1.139 164 T CA 1.017 62.940 62.100 -0.295 0.000 1.085 164 T CB -0.088 68.601 68.868 -0.298 0.000 0.934 164 T HN 0.403 8.643 8.240 -0.000 0.000 0.518 165 Q N 0.368 119.899 119.800 -0.448 0.000 2.319 165 Q HA 0.418 4.758 4.340 -0.001 0.000 0.202 165 Q C 0.740 176.604 176.000 -0.226 0.000 0.896 165 Q CA -0.051 55.517 55.803 -0.393 0.000 0.942 165 Q CB 0.217 28.588 28.738 -0.613 0.000 1.083 165 Q HN 0.561 8.831 8.270 -0.000 0.000 0.510 166 L N 0.000 121.115 121.223 -0.180 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 166 L CA 0.000 54.774 54.840 -0.111 0.000 0.813 166 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 166 L HN 0.000 8.230 8.230 -0.000 0.000 0.502