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 2gh7_1_A DATA FIRST_RESID 14 DATA SEQUENCE EAGITGTWYN QLGSTFIVTA GADGALTGTY ESAVGNAESR YVLTGRYDSA DATA SEQUENCE PATDGSGTAL GWTVAWKNNY RNAHSATTWS GQYVGGAEAR INTQWLLTSG DATA SEQUENCE TTEANAWKST LVGHDTFTKV K 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 14 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 14 E C 0.000 176.500 176.600 -0.166 0.000 1.382 14 E CA 0.000 56.278 56.400 -0.204 0.000 0.976 14 E CB 0.000 29.705 29.700 0.008 0.000 0.812 15 A N 1.196 123.966 122.820 -0.084 0.000 2.019 15 A HA 0.041 4.370 4.320 0.015 0.000 0.219 15 A C 2.050 179.588 177.584 -0.076 0.000 1.164 15 A CA 2.213 54.209 52.037 -0.068 0.000 0.644 15 A CB -1.125 17.857 19.000 -0.030 0.000 0.805 15 A HN 0.400 8.550 8.150 -0.000 0.000 0.449 16 G N 0.186 108.926 108.800 -0.101 0.000 2.433 16 G HA2 -0.189 3.780 3.960 0.015 0.000 0.216 16 G HA3 -0.189 3.780 3.960 0.015 0.000 0.216 16 G C 1.512 176.309 174.900 -0.172 0.000 1.186 16 G CA 1.194 46.255 45.100 -0.066 0.000 0.779 16 G HN 0.470 8.760 8.290 -0.000 0.000 0.543 17 I N 0.826 121.109 120.570 -0.478 0.000 2.353 17 I HA -0.042 4.137 4.170 0.015 0.000 0.248 17 I C 1.062 177.150 176.117 -0.048 0.000 1.119 17 I CA 0.359 61.446 61.300 -0.354 0.000 1.417 17 I CB -0.451 37.141 38.000 -0.680 0.000 1.078 17 I HN -0.033 8.177 8.210 -0.000 0.000 0.421 18 T N 1.800 116.261 114.554 -0.155 0.000 2.871 18 T HA 0.402 4.761 4.350 0.015 0.000 0.296 18 T C 0.288 174.949 174.700 -0.066 0.000 0.998 18 T CA 0.765 62.788 62.100 -0.128 0.000 1.162 18 T CB 0.517 69.302 68.868 -0.138 0.000 0.947 18 T HN 0.665 8.905 8.240 -0.000 0.000 0.536 19 G N 2.588 111.336 108.800 -0.087 0.000 2.339 19 G HA2 0.303 4.271 3.960 0.015 0.000 0.275 19 G HA3 0.303 4.271 3.960 0.015 0.000 0.275 19 G C -0.998 173.796 174.900 -0.176 0.000 1.323 19 G CA -0.911 44.090 45.100 -0.166 0.000 0.927 19 G HN 0.664 8.954 8.290 -0.000 0.000 0.486 20 T N 0.499 114.887 114.554 -0.276 0.000 2.824 20 T HA 0.653 5.012 4.350 0.015 0.000 0.280 20 T C -1.271 173.270 174.700 -0.264 0.000 0.995 20 T CA 0.152 62.150 62.100 -0.169 0.000 1.009 20 T CB 1.036 69.835 68.868 -0.115 0.000 0.955 20 T HN 0.474 8.714 8.240 -0.000 0.000 0.452 21 W N 2.371 123.658 121.300 -0.021 0.000 2.950 21 W HA 0.614 5.279 4.660 0.009 0.000 0.340 21 W C -0.839 175.885 176.519 0.340 0.000 1.139 21 W CA -1.180 56.268 57.345 0.172 0.000 1.188 21 W CB 1.041 30.624 29.460 0.205 0.000 1.426 21 W HN 0.748 8.928 8.180 -0.000 0.000 0.531 22 Y N 0.968 121.543 120.300 0.457 0.000 2.562 22 Y HA 0.762 5.321 4.550 0.016 0.000 0.343 22 Y C -0.288 175.788 175.900 0.294 0.000 1.025 22 Y CA -1.312 56.990 58.100 0.337 0.000 1.082 22 Y CB 1.180 39.736 38.460 0.160 0.000 1.264 22 Y HN 0.500 8.780 8.280 -0.000 0.000 0.478 23 N N 0.300 119.067 118.700 0.111 0.000 2.815 23 N HA 0.137 4.885 4.740 0.015 0.000 0.315 23 N C 0.616 176.129 175.510 0.006 0.000 1.320 23 N CA -0.597 52.292 53.050 -0.269 0.000 0.846 23 N CB 0.439 38.504 38.487 -0.703 0.000 1.344 23 N HN 0.811 9.191 8.380 -0.000 0.000 0.593 24 Q N -0.161 119.607 119.800 -0.054 0.000 2.364 24 Q HA -0.008 4.341 4.340 0.015 0.000 0.207 24 Q C 1.103 177.157 176.000 0.089 0.000 0.970 24 Q CA 1.337 57.174 55.803 0.056 0.000 0.888 24 Q CB -0.687 28.067 28.738 0.027 0.000 0.951 24 Q HN 0.756 9.026 8.270 -0.000 0.000 0.469 25 L N -0.095 121.175 121.223 0.080 0.000 2.492 25 L HA 0.182 4.531 4.340 0.015 0.000 0.223 25 L C 1.311 178.244 176.870 0.105 0.000 1.132 25 L CA 0.571 55.463 54.840 0.087 0.000 0.850 25 L CB -0.269 41.842 42.059 0.086 0.000 0.966 25 L HN 0.470 8.700 8.230 -0.000 0.000 0.454 26 G N -0.634 108.257 108.800 0.152 0.000 2.141 26 G HA2 -0.253 3.716 3.960 0.015 0.000 0.242 26 G HA3 -0.253 3.716 3.960 0.015 0.000 0.242 26 G C 0.288 175.273 174.900 0.143 0.000 0.982 26 G CA 0.199 45.388 45.100 0.147 0.000 0.662 26 G HN 0.289 8.579 8.290 -0.000 0.000 0.527 27 S N 0.220 116.017 115.700 0.162 0.000 2.593 27 S HA 0.612 5.090 4.470 0.015 0.000 0.269 27 S C 0.437 175.103 174.600 0.110 0.000 1.334 27 S CA 0.488 58.767 58.200 0.131 0.000 1.015 27 S CB 1.363 64.687 63.200 0.208 0.000 0.912 27 S HN 0.437 8.747 8.310 -0.000 0.000 0.541 28 T N 2.831 117.363 114.554 -0.037 0.000 2.792 28 T HA 0.491 4.849 4.350 0.015 0.000 0.280 28 T C -1.188 173.410 174.700 -0.171 0.000 0.990 28 T CA -0.300 61.799 62.100 -0.001 0.000 0.960 28 T CB 0.451 69.329 68.868 0.015 0.000 0.939 28 T HN 0.422 8.662 8.240 -0.000 0.000 0.439 29 F N 4.753 124.574 119.950 -0.215 0.000 2.460 29 F HA 0.662 5.196 4.527 0.013 0.000 0.341 29 F C -1.383 174.342 175.800 -0.125 0.000 1.130 29 F CA -1.903 55.899 58.000 -0.330 0.000 0.962 29 F CB 0.475 39.187 39.000 -0.480 0.000 1.171 29 F HN 0.438 8.738 8.300 -0.000 0.000 0.436 30 I N 7.413 127.820 120.570 -0.272 0.000 2.362 30 I HA 0.545 4.724 4.170 0.015 0.000 0.289 30 I C -1.025 174.811 176.117 -0.469 0.000 0.994 30 I CA -1.035 60.080 61.300 -0.309 0.000 1.158 30 I CB 1.720 39.632 38.000 -0.148 0.000 1.315 30 I HN 0.425 8.635 8.210 -0.000 0.000 0.451 31 V N 5.255 124.840 119.914 -0.548 0.000 2.925 31 V HA 0.588 4.717 4.120 0.015 0.000 0.311 31 V C -0.659 175.234 176.094 -0.336 0.000 1.104 31 V CA -0.032 61.926 62.300 -0.570 0.000 0.954 31 V CB 2.797 33.986 31.823 -1.057 0.000 1.022 31 V HN 0.757 8.947 8.190 -0.000 0.000 0.427 32 T N 5.106 119.507 114.554 -0.255 0.000 2.812 32 T HA 0.730 5.088 4.350 0.015 0.000 0.282 32 T C -0.362 174.230 174.700 -0.179 0.000 0.990 32 T CA 0.021 62.012 62.100 -0.183 0.000 0.960 32 T CB 1.437 70.234 68.868 -0.118 0.000 0.948 32 T HN 1.105 9.345 8.240 -0.000 0.000 0.438 33 A N 2.719 125.413 122.820 -0.210 0.000 2.249 33 A HA 0.751 5.079 4.320 0.015 0.000 0.314 33 A C 0.707 178.283 177.584 -0.013 0.000 1.290 33 A CA -0.623 51.275 52.037 -0.231 0.000 0.893 33 A CB 0.253 18.867 19.000 -0.642 0.000 1.165 33 A HN 0.933 9.083 8.150 -0.000 0.000 0.530 34 G N 0.400 109.279 108.800 0.133 0.000 2.476 34 G HA2 0.490 4.459 3.960 0.015 0.000 0.286 34 G HA3 0.490 4.459 3.960 0.015 0.000 0.286 34 G C 1.005 176.006 174.900 0.168 0.000 1.177 34 G CA 0.085 45.253 45.100 0.113 0.000 0.870 34 G HN 1.256 9.546 8.290 -0.000 0.000 0.528 35 A N 0.573 123.445 122.820 0.087 0.000 2.070 35 A HA -0.055 4.274 4.320 0.015 0.000 0.220 35 A C 1.834 179.426 177.584 0.013 0.000 1.159 35 A CA 1.999 54.073 52.037 0.063 0.000 0.656 35 A CB -0.215 18.804 19.000 0.032 0.000 0.800 35 A HN 0.649 8.799 8.150 -0.000 0.000 0.453 36 D N -2.171 118.231 120.400 0.003 0.000 2.349 36 D HA 0.252 4.901 4.640 0.015 0.000 0.224 36 D C 1.145 177.381 176.300 -0.106 0.000 1.029 36 D CA 0.913 54.890 54.000 -0.038 0.000 0.879 36 D CB -0.541 40.250 40.800 -0.014 0.000 0.906 36 D HN 0.768 9.138 8.370 -0.000 0.000 0.528 37 G N -0.538 108.155 108.800 -0.179 0.000 2.176 37 G HA2 -0.111 3.858 3.960 0.015 0.000 0.232 37 G HA3 -0.111 3.858 3.960 0.015 0.000 0.232 37 G C 0.425 175.306 174.900 -0.032 0.000 0.986 37 G CA 0.050 44.889 45.100 -0.435 0.000 0.643 37 G HN 0.791 9.081 8.290 -0.000 0.000 0.522 38 A N 0.158 123.051 122.820 0.122 0.000 2.354 38 A HA 0.772 5.101 4.320 0.015 0.000 0.269 38 A C 0.281 177.994 177.584 0.214 0.000 1.109 38 A CA 0.013 52.136 52.037 0.143 0.000 0.800 38 A CB 0.490 19.536 19.000 0.078 0.000 1.045 38 A HN 0.851 9.001 8.150 -0.000 0.000 0.489 39 L N 1.515 122.828 121.223 0.150 0.000 2.322 39 L HA 0.651 5.000 4.340 0.015 0.000 0.281 39 L C 0.228 177.106 176.870 0.014 0.000 1.014 39 L CA -0.334 54.534 54.840 0.047 0.000 0.815 39 L CB 2.098 44.190 42.059 0.054 0.000 1.247 39 L HN 0.755 8.985 8.230 -0.000 0.000 0.421 40 T N 1.327 115.850 114.554 -0.051 0.000 2.909 40 T HA 0.869 5.227 4.350 0.015 0.000 0.299 40 T C -0.333 174.307 174.700 -0.101 0.000 1.073 40 T CA 0.190 62.263 62.100 -0.044 0.000 0.999 40 T CB 1.944 70.798 68.868 -0.024 0.000 1.098 40 T HN 0.939 9.179 8.240 -0.000 0.000 0.477 41 G N 1.643 110.399 108.800 -0.074 0.000 2.399 41 G HA2 0.500 4.469 3.960 0.015 0.000 0.256 41 G HA3 0.500 4.469 3.960 0.015 0.000 0.256 41 G C -0.774 174.112 174.900 -0.023 0.000 1.236 41 G CA 0.139 45.182 45.100 -0.095 0.000 0.914 41 G HN 1.270 9.560 8.290 -0.000 0.000 0.482 42 T N -2.743 111.804 114.554 -0.011 0.000 2.903 42 T HA 0.703 5.062 4.350 0.015 0.000 0.299 42 T C -1.723 173.080 174.700 0.171 0.000 1.093 42 T CA -0.617 61.534 62.100 0.086 0.000 1.002 42 T CB 2.518 71.422 68.868 0.060 0.000 1.127 42 T HN 1.182 9.422 8.240 -0.000 0.000 0.488 43 Y N 0.350 120.738 120.300 0.147 0.000 2.425 43 Y HA 0.620 5.178 4.550 0.014 0.000 0.344 43 Y C -0.562 175.550 175.900 0.352 0.000 0.969 43 Y CA -0.823 57.408 58.100 0.220 0.000 1.052 43 Y CB 2.125 40.679 38.460 0.158 0.000 1.215 43 Y HN 0.979 9.259 8.280 -0.000 0.000 0.451 44 E N 3.547 123.868 120.200 0.202 0.000 2.216 44 E HA 0.376 4.735 4.350 0.015 0.000 0.260 44 E C -1.456 175.342 176.600 0.330 0.000 0.880 44 E CA -0.522 56.084 56.400 0.344 0.000 0.765 44 E CB 1.288 31.088 29.700 0.167 0.000 1.174 44 E HN 0.513 8.873 8.360 -0.000 0.000 0.417 45 S N 2.944 118.966 115.700 0.538 0.000 2.525 45 S HA 0.444 4.923 4.470 0.015 0.000 0.278 45 S C 0.847 175.563 174.600 0.194 0.000 1.234 45 S CA 0.119 58.561 58.200 0.404 0.000 1.058 45 S CB 1.283 64.617 63.200 0.223 0.000 0.983 45 S HN 0.657 8.967 8.310 -0.000 0.000 0.495 46 A N 4.129 127.037 122.820 0.145 0.000 2.119 46 A HA 0.301 4.630 4.320 0.015 0.000 0.217 46 A C 0.852 178.458 177.584 0.038 0.000 1.153 46 A CA 1.055 53.142 52.037 0.084 0.000 0.692 46 A CB -0.518 18.531 19.000 0.082 0.000 0.799 46 A HN 1.236 9.386 8.150 -0.000 0.000 0.458 47 V N -5.835 114.080 119.914 0.001 0.000 3.141 47 V HA 0.889 5.018 4.120 0.015 0.000 0.312 47 V C 0.355 176.358 176.094 -0.151 0.000 1.157 47 V CA -0.404 61.862 62.300 -0.056 0.000 1.041 47 V CB 0.763 32.554 31.823 -0.054 0.000 1.071 47 V HN 1.893 10.083 8.190 -0.000 0.000 0.441 48 G N 1.692 110.398 108.800 -0.157 0.000 2.681 48 G HA2 -0.205 3.764 3.960 0.015 0.000 0.220 48 G HA3 -0.205 3.764 3.960 0.015 0.000 0.220 48 G C -0.310 174.470 174.900 -0.200 0.000 1.353 48 G CA 0.204 45.164 45.100 -0.233 0.000 0.872 48 G HN 1.751 10.041 8.290 -0.000 0.000 0.557 49 N N 1.437 119.986 118.700 -0.251 0.000 3.050 49 N HA 0.581 5.329 4.740 0.015 0.000 0.289 49 N C 0.061 175.492 175.510 -0.132 0.000 1.209 49 N CA 1.011 53.969 53.050 -0.153 0.000 1.154 49 N CB -0.526 37.881 38.487 -0.133 0.000 1.444 49 N HN 1.548 9.928 8.380 -0.000 0.000 0.529 50 A N 1.972 124.768 122.820 -0.040 0.000 2.566 50 A HA 0.619 4.948 4.320 0.015 0.000 0.297 50 A C -1.238 176.494 177.584 0.246 0.000 1.059 50 A CA -0.847 51.269 52.037 0.132 0.000 0.691 50 A CB 1.149 20.083 19.000 -0.110 0.000 1.282 50 A HN 0.539 8.689 8.150 -0.000 0.000 0.401 51 E N 1.231 121.682 120.200 0.418 0.000 2.372 51 E HA 0.686 5.045 4.350 0.015 0.000 0.279 51 E C -0.155 176.561 176.600 0.192 0.000 0.946 51 E CA -0.142 56.401 56.400 0.238 0.000 0.769 51 E CB 1.607 31.381 29.700 0.122 0.000 1.230 51 E HN 1.940 10.300 8.360 -0.000 0.000 0.442 52 S N 0.627 116.387 115.700 0.100 0.000 3.569 52 S HA -0.203 4.276 4.470 0.015 0.000 0.635 52 S C -0.555 174.088 174.600 0.071 0.000 2.396 52 S CA 0.571 58.773 58.200 0.003 0.000 2.612 52 S CB -0.286 62.828 63.200 -0.144 0.000 0.331 52 S HN 0.710 9.020 8.310 -0.000 0.000 1.764 53 R N 0.177 120.667 120.500 -0.016 0.000 2.457 53 R HA 0.600 4.949 4.340 0.015 0.000 0.284 53 R C -1.146 175.082 176.300 -0.120 0.000 1.024 53 R CA -0.252 55.889 56.100 0.067 0.000 1.025 53 R CB 0.642 30.975 30.300 0.055 0.000 1.063 53 R HN 0.478 8.748 8.270 -0.000 0.000 0.493 54 Y N -0.121 120.286 120.300 0.178 0.000 2.485 54 Y HA 0.250 4.809 4.550 0.014 0.000 0.345 54 Y C 0.153 176.085 175.900 0.053 0.000 0.998 54 Y CA -1.041 57.120 58.100 0.102 0.000 1.059 54 Y CB 1.523 39.997 38.460 0.022 0.000 1.234 54 Y HN 0.191 8.471 8.280 -0.000 0.000 0.461 55 V N 4.651 124.652 119.914 0.146 0.000 2.673 55 V HA 0.118 4.247 4.120 0.015 0.000 0.303 55 V C -0.134 176.007 176.094 0.078 0.000 1.046 55 V CA -0.014 62.338 62.300 0.086 0.000 1.126 55 V CB 0.075 31.929 31.823 0.052 0.000 0.934 55 V HN 0.578 8.768 8.190 -0.000 0.000 0.487 56 L N 3.253 124.524 121.223 0.079 0.000 2.354 56 L HA 1.061 5.410 4.340 0.015 0.000 0.264 56 L C -0.238 176.682 176.870 0.083 0.000 1.008 56 L CA -0.285 54.615 54.840 0.100 0.000 0.819 56 L CB 2.405 44.547 42.059 0.138 0.000 1.339 56 L HN 0.705 8.935 8.230 -0.000 0.000 0.420 57 T N -1.075 113.555 114.554 0.127 0.000 2.916 57 T HA 0.970 5.329 4.350 0.015 0.000 0.305 57 T C -0.274 174.538 174.700 0.187 0.000 1.119 57 T CA -0.035 62.133 62.100 0.114 0.000 1.008 57 T CB 1.527 70.441 68.868 0.077 0.000 1.129 57 T HN 1.403 9.643 8.240 -0.000 0.000 0.480 58 G N 1.249 110.157 108.800 0.179 0.000 2.570 58 G HA2 0.691 4.660 3.960 0.015 0.000 0.310 58 G HA3 0.691 4.660 3.960 0.015 0.000 0.310 58 G C -1.909 173.103 174.900 0.187 0.000 1.266 58 G CA -1.016 44.219 45.100 0.225 0.000 0.825 58 G HN 0.744 9.034 8.290 -0.000 0.000 0.483 59 R N -1.096 119.531 120.500 0.212 0.000 2.740 59 R HA 0.608 4.957 4.340 0.015 0.000 0.273 59 R C -1.649 174.811 176.300 0.267 0.000 0.998 59 R CA -0.647 55.562 56.100 0.182 0.000 0.900 59 R CB 1.680 32.035 30.300 0.091 0.000 1.223 59 R HN 0.877 9.147 8.270 -0.000 0.000 0.466 60 Y N -2.205 118.126 120.300 0.051 0.000 2.588 60 Y HA 0.439 4.996 4.550 0.012 0.000 0.343 60 Y C -0.660 175.261 175.900 0.035 0.000 1.065 60 Y CA -1.668 56.461 58.100 0.048 0.000 1.038 60 Y CB 0.968 39.442 38.460 0.024 0.000 1.297 60 Y HN 0.422 8.702 8.280 -0.000 0.000 0.467 61 D N 1.484 121.877 120.400 -0.012 0.000 2.342 61 D HA 0.097 4.745 4.640 0.015 0.000 0.260 61 D C 0.724 176.911 176.300 -0.188 0.000 1.278 61 D CA 0.605 54.548 54.000 -0.094 0.000 0.910 61 D CB 0.779 41.602 40.800 0.038 0.000 1.079 61 D HN 0.689 9.059 8.370 -0.000 0.000 0.496 62 S N 2.303 117.763 115.700 -0.401 0.000 2.603 62 S HA 0.225 4.704 4.470 0.015 0.000 0.220 62 S C 0.813 175.379 174.600 -0.057 0.000 0.967 62 S CA -0.109 57.907 58.200 -0.307 0.000 0.920 62 S CB 0.326 63.278 63.200 -0.414 0.000 0.773 62 S HN 0.450 8.760 8.310 -0.000 0.000 0.529 63 A N 2.466 125.267 122.820 -0.031 0.000 3.370 63 A HA 0.575 4.904 4.320 0.015 0.000 0.295 63 A C -2.544 175.059 177.584 0.032 0.000 1.030 63 A CA -1.210 50.833 52.037 0.010 0.000 0.883 63 A CB 0.396 19.392 19.000 -0.006 0.000 1.191 63 A HN 0.385 8.535 8.150 -0.000 0.000 0.507 64 P HA 0.452 4.872 4.420 -0.000 0.000 0.275 64 P C 0.316 177.656 177.300 0.066 0.000 1.266 64 P CA -0.098 63.048 63.100 0.078 0.000 0.793 64 P CB 0.788 32.562 31.700 0.124 0.000 1.074 65 A N 0.481 123.340 122.820 0.064 0.000 2.445 65 A HA 0.351 4.680 4.320 0.015 0.000 0.242 65 A C 1.022 178.642 177.584 0.060 0.000 1.075 65 A CA 0.170 52.239 52.037 0.053 0.000 0.777 65 A CB -0.577 18.450 19.000 0.046 0.000 1.013 65 A HN 0.599 8.749 8.150 -0.000 0.000 0.493 66 T N -1.287 113.296 114.554 0.049 0.000 3.134 66 T HA 0.165 4.524 4.350 0.015 0.000 0.260 66 T C 0.024 174.748 174.700 0.041 0.000 1.027 66 T CA 0.428 62.557 62.100 0.049 0.000 0.913 66 T CB -0.175 68.718 68.868 0.042 0.000 1.046 66 T HN 0.717 8.957 8.240 -0.000 0.000 0.553 67 D N 0.787 121.210 120.400 0.039 0.000 2.388 67 D HA 0.319 4.968 4.640 0.015 0.000 0.221 67 D C 1.479 177.797 176.300 0.030 0.000 1.133 67 D CA -0.103 53.916 54.000 0.031 0.000 0.831 67 D CB -0.406 40.410 40.800 0.027 0.000 0.962 67 D HN 0.408 8.778 8.370 -0.000 0.000 0.502 68 G N -0.604 108.217 108.800 0.035 0.000 2.144 68 G HA2 -0.222 3.747 3.960 0.015 0.000 0.218 68 G HA3 -0.222 3.747 3.960 0.015 0.000 0.218 68 G C 0.173 175.092 174.900 0.032 0.000 0.988 68 G CA 0.025 45.143 45.100 0.031 0.000 0.659 68 G HN 0.369 8.659 8.290 -0.000 0.000 0.522 69 S N -0.032 115.692 115.700 0.042 0.000 2.646 69 S HA 0.692 5.171 4.470 0.015 0.000 0.276 69 S C 1.069 175.706 174.600 0.062 0.000 1.222 69 S CA 0.089 58.316 58.200 0.046 0.000 1.014 69 S CB 1.507 64.736 63.200 0.049 0.000 0.991 69 S HN 1.203 9.513 8.310 -0.000 0.000 0.533 70 G N 0.704 109.543 108.800 0.064 0.000 2.651 70 G HA2 0.396 4.364 3.960 0.015 0.000 0.260 70 G HA3 0.396 4.364 3.960 0.015 0.000 0.260 70 G C -0.649 174.335 174.900 0.140 0.000 1.216 70 G CA -0.361 44.793 45.100 0.090 0.000 0.913 70 G HN 0.567 8.857 8.290 -0.000 0.000 0.535 71 T N 0.849 115.534 114.554 0.218 0.000 2.743 71 T HA 0.548 4.907 4.350 0.015 0.000 0.292 71 T C 0.608 175.442 174.700 0.223 0.000 0.972 71 T CA -0.004 62.242 62.100 0.244 0.000 0.967 71 T CB 1.128 70.201 68.868 0.342 0.000 0.926 71 T HN 0.818 9.058 8.240 -0.000 0.000 0.459 72 A N 3.971 126.894 122.820 0.171 0.000 2.407 72 A HA 0.667 4.996 4.320 0.015 0.000 0.248 72 A C -0.260 177.439 177.584 0.192 0.000 1.082 72 A CA -0.302 51.826 52.037 0.153 0.000 0.785 72 A CB -0.220 18.843 19.000 0.105 0.000 1.020 72 A HN 0.786 8.936 8.150 -0.000 0.000 0.489 73 L N -1.170 120.169 121.223 0.193 0.000 2.838 73 L HA 1.013 5.361 4.340 0.015 0.000 0.266 73 L C -0.281 176.717 176.870 0.214 0.000 1.040 73 L CA -0.155 54.830 54.840 0.241 0.000 0.906 73 L CB 0.990 43.223 42.059 0.290 0.000 1.501 73 L HN 1.348 9.578 8.230 -0.000 0.000 0.407 74 G N -1.074 107.882 108.800 0.260 0.000 2.646 74 G HA2 0.710 4.679 3.960 0.015 0.000 0.291 74 G HA3 0.710 4.679 3.960 0.015 0.000 0.291 74 G C -2.430 172.682 174.900 0.353 0.000 1.445 74 G CA -0.011 45.200 45.100 0.186 0.000 0.814 74 G HN 1.572 9.862 8.290 -0.000 0.000 0.495 75 W N -0.640 120.716 121.300 0.093 0.000 3.074 75 W HA 0.795 5.463 4.660 0.012 0.000 0.332 75 W C -1.099 175.509 176.519 0.149 0.000 1.253 75 W CA -1.233 56.157 57.345 0.073 0.000 1.180 75 W CB 1.050 30.511 29.460 0.001 0.000 1.445 75 W HN 0.605 8.785 8.180 -0.000 0.000 0.573 76 T N 1.760 116.487 114.554 0.288 0.000 2.876 76 T HA 0.623 4.982 4.350 0.015 0.000 0.289 76 T C -1.412 173.375 174.700 0.144 0.000 1.014 76 T CA -0.646 61.538 62.100 0.139 0.000 0.986 76 T CB 1.857 70.753 68.868 0.047 0.000 1.021 76 T HN 0.438 8.678 8.240 -0.000 0.000 0.458 77 V N 2.126 122.018 119.914 -0.035 0.000 2.487 77 V HA 0.738 4.867 4.120 0.015 0.000 0.298 77 V C 0.018 175.754 176.094 -0.598 0.000 1.028 77 V CA -0.995 61.079 62.300 -0.375 0.000 0.860 77 V CB 1.529 32.865 31.823 -0.811 0.000 0.991 77 V HN 1.110 9.300 8.190 -0.000 0.000 0.427 78 A N 3.905 126.493 122.820 -0.386 0.000 2.301 78 A HA 0.552 4.881 4.320 0.015 0.000 0.298 78 A C -0.477 176.916 177.584 -0.318 0.000 1.185 78 A CA -0.417 51.446 52.037 -0.290 0.000 0.830 78 A CB 0.207 19.163 19.000 -0.074 0.000 1.112 78 A HN 0.950 9.100 8.150 -0.000 0.000 0.508 79 W N 2.481 123.737 121.300 -0.072 0.000 2.136 79 W HA 0.306 4.974 4.660 0.014 0.000 0.436 79 W C 0.778 177.356 176.519 0.098 0.000 0.624 79 W CA 0.002 57.215 57.345 -0.220 0.000 2.276 79 W CB 0.132 29.397 29.460 -0.324 0.000 1.277 79 W HN 0.589 8.769 8.180 -0.000 0.000 0.595 80 K N 2.681 123.307 120.400 0.376 0.000 2.376 80 K HA 0.224 4.553 4.320 0.015 0.000 0.257 80 K C -0.302 176.477 176.600 0.299 0.000 0.939 80 K CA -0.487 55.985 56.287 0.308 0.000 0.809 80 K CB 0.741 33.322 32.500 0.136 0.000 1.121 80 K HN 0.130 8.380 8.250 -0.000 0.000 0.425 81 N N 1.548 120.338 118.700 0.149 0.000 3.343 81 N HA 0.147 4.896 4.740 0.015 0.000 0.330 81 N C -0.463 174.966 175.510 -0.134 0.000 1.560 81 N CA -0.801 52.203 53.050 -0.076 0.000 0.752 81 N CB 0.112 38.377 38.487 -0.370 0.000 1.863 81 N HN 0.535 8.915 8.380 -0.000 0.000 0.636 82 N N -1.667 116.845 118.700 -0.313 0.000 2.370 82 N HA 0.142 4.891 4.740 0.015 0.000 0.198 82 N C -0.368 174.636 175.510 -0.844 0.000 1.156 82 N CA 0.246 52.967 53.050 -0.548 0.000 0.839 82 N CB -0.017 38.096 38.487 -0.624 0.000 0.989 82 N HN 0.388 8.768 8.380 -0.000 0.000 0.468 83 Y N -0.638 119.637 120.300 -0.042 0.000 2.452 83 Y HA 0.371 4.930 4.550 0.014 0.000 0.262 83 Y C 0.638 176.547 175.900 0.015 0.000 1.089 83 Y CA -0.425 57.664 58.100 -0.019 0.000 1.262 83 Y CB 0.790 39.229 38.460 -0.035 0.000 1.236 83 Y HN -0.163 8.117 8.280 -0.000 0.000 0.512 84 R N 0.515 121.100 120.500 0.142 0.000 2.663 84 R HA 0.363 4.712 4.340 0.015 0.000 0.267 84 R C -2.176 174.210 176.300 0.142 0.000 1.038 84 R CA -0.651 55.537 56.100 0.147 0.000 0.886 84 R CB 1.419 31.851 30.300 0.221 0.000 1.249 84 R HN -0.019 8.252 8.270 -0.000 0.000 0.463 85 N N 1.353 120.074 118.700 0.036 0.000 2.480 85 N HA 0.376 5.125 4.740 0.015 0.000 0.289 85 N C -0.760 174.606 175.510 -0.241 0.000 1.073 85 N CA -0.085 52.916 53.050 -0.082 0.000 0.885 85 N CB 2.173 40.532 38.487 -0.214 0.000 1.421 85 N HN 0.664 9.044 8.380 -0.000 0.000 0.503 86 A N 2.168 124.925 122.820 -0.105 0.000 2.275 86 A HA 0.152 4.480 4.320 0.015 0.000 0.212 86 A C -0.034 177.526 177.584 -0.040 0.000 1.201 86 A CA 0.173 52.158 52.037 -0.086 0.000 0.843 86 A CB -0.476 18.498 19.000 -0.044 0.000 0.873 86 A HN 0.807 8.957 8.150 -0.000 0.000 0.492 87 H N -0.054 119.071 119.070 0.093 0.000 2.748 87 H HA -0.121 4.443 4.556 0.015 0.000 0.322 87 H C -0.422 174.943 175.328 0.061 0.000 1.208 87 H CA 0.865 56.952 56.048 0.065 0.000 1.151 87 H CB -2.093 27.690 29.762 0.035 0.000 1.505 87 H HN 0.438 8.718 8.280 -0.000 0.000 0.429 88 S N -1.237 114.575 115.700 0.185 0.000 2.615 88 S HA 0.875 5.354 4.470 0.015 0.000 0.269 88 S C -0.695 174.057 174.600 0.255 0.000 1.161 88 S CA -0.303 58.004 58.200 0.178 0.000 0.817 88 S CB 2.882 66.158 63.200 0.127 0.000 1.131 88 S HN 0.741 9.051 8.310 -0.000 0.000 0.467 89 A N 0.982 123.917 122.820 0.192 0.000 2.520 89 A HA 0.811 5.140 4.320 0.015 0.000 0.298 89 A C -0.917 176.683 177.584 0.027 0.000 1.051 89 A CA -0.619 51.441 52.037 0.040 0.000 0.690 89 A CB 1.585 20.564 19.000 -0.036 0.000 1.281 89 A HN 0.543 8.693 8.150 -0.000 0.000 0.402 90 T N 1.993 116.495 114.554 -0.088 0.000 2.856 90 T HA 0.724 5.083 4.350 0.015 0.000 0.283 90 T C 0.028 174.489 174.700 -0.399 0.000 1.008 90 T CA -0.089 61.817 62.100 -0.323 0.000 0.997 90 T CB 1.454 69.921 68.868 -0.668 0.000 0.992 90 T HN 1.050 9.290 8.240 -0.000 0.000 0.454 91 T N 0.062 114.382 114.554 -0.389 0.000 2.829 91 T HA 0.618 4.976 4.350 0.015 0.000 0.280 91 T C -0.996 173.456 174.700 -0.412 0.000 0.999 91 T CA -0.886 61.046 62.100 -0.281 0.000 0.983 91 T CB 1.160 69.944 68.868 -0.140 0.000 0.968 91 T HN 0.566 8.806 8.240 -0.000 0.000 0.446 92 W N 1.706 122.634 121.300 -0.619 0.000 2.529 92 W HA 0.573 5.241 4.660 0.014 0.000 0.321 92 W C 0.041 176.232 176.519 -0.546 0.000 1.047 92 W CA -0.892 56.038 57.345 -0.691 0.000 1.216 92 W CB 2.202 30.784 29.460 -1.463 0.000 1.357 92 W HN 0.695 8.875 8.180 -0.000 0.000 0.489 93 S N 1.910 117.565 115.700 -0.075 0.000 2.502 93 S HA 0.879 5.358 4.470 0.015 0.000 0.304 93 S C -0.089 174.532 174.600 0.035 0.000 1.097 93 S CA -0.029 58.157 58.200 -0.023 0.000 1.045 93 S CB 1.375 64.565 63.200 -0.017 0.000 1.019 93 S HN 0.756 9.066 8.310 -0.000 0.000 0.481 94 G N 2.706 111.551 108.800 0.076 0.000 2.435 94 G HA2 0.523 4.492 3.960 0.015 0.000 0.296 94 G HA3 0.523 4.492 3.960 0.015 0.000 0.296 94 G C -2.152 172.832 174.900 0.140 0.000 1.240 94 G CA -0.674 44.495 45.100 0.114 0.000 0.872 94 G HN 0.864 9.154 8.290 -0.000 0.000 0.480 95 Q N -1.226 118.667 119.800 0.156 0.000 2.345 95 Q HA 0.604 4.953 4.340 0.015 0.000 0.275 95 Q C -1.935 174.181 176.000 0.193 0.000 1.063 95 Q CA -1.049 54.856 55.803 0.169 0.000 0.819 95 Q CB 2.688 31.502 28.738 0.126 0.000 1.356 95 Q HN 0.727 8.997 8.270 -0.000 0.000 0.418 96 Y N 1.784 122.135 120.300 0.084 0.000 2.313 96 Y HA 0.511 5.072 4.550 0.019 0.000 0.332 96 Y C -1.323 174.640 175.900 0.106 0.000 1.071 96 Y CA -0.513 57.631 58.100 0.074 0.000 1.169 96 Y CB 1.299 39.785 38.460 0.044 0.000 1.192 96 Y HN 0.498 8.778 8.280 -0.000 0.000 0.487 97 V N 7.706 127.329 119.914 -0.486 0.000 2.350 97 V HA 0.508 4.637 4.120 0.015 0.000 0.285 97 V C 0.632 176.311 176.094 -0.692 0.000 1.014 97 V CA -0.324 61.736 62.300 -0.401 0.000 0.831 97 V CB 0.668 32.410 31.823 -0.134 0.000 1.000 97 V HN 1.064 9.254 8.190 -0.000 0.000 0.433 98 G N 2.687 111.100 108.800 -0.644 0.000 2.525 98 G HA2 0.751 4.720 3.960 0.015 0.000 0.287 98 G HA3 0.751 4.720 3.960 0.015 0.000 0.287 98 G C 0.279 175.119 174.900 -0.099 0.000 1.350 98 G CA 0.124 44.991 45.100 -0.388 0.000 1.039 98 G HN 1.554 9.844 8.290 -0.000 0.000 0.513 99 G N -2.721 106.089 108.800 0.017 0.000 2.498 99 G HA2 0.380 4.349 3.960 0.015 0.000 0.651 99 G HA3 0.380 4.349 3.960 0.015 0.000 0.651 99 G C 0.849 175.762 174.900 0.022 0.000 1.284 99 G CA 0.406 45.516 45.100 0.017 0.000 0.950 99 G HN 1.693 9.983 8.290 -0.000 0.000 0.511 100 A N -0.673 122.155 122.820 0.014 0.000 2.067 100 A HA 0.355 4.684 4.320 0.015 0.000 0.219 100 A C 1.184 178.770 177.584 0.003 0.000 1.158 100 A CA 2.165 54.207 52.037 0.009 0.000 0.661 100 A CB -0.120 18.884 19.000 0.007 0.000 0.801 100 A HN 0.667 8.817 8.150 -0.000 0.000 0.452 101 E N 0.162 120.366 120.200 0.007 0.000 3.167 101 E HA 0.497 4.856 4.350 0.015 0.000 0.212 101 E C -0.372 176.243 176.600 0.025 0.000 1.143 101 E CA -0.374 56.034 56.400 0.014 0.000 1.002 101 E CB 0.962 30.674 29.700 0.021 0.000 1.315 101 E HN 0.473 8.833 8.360 -0.000 0.000 0.422 102 A N 2.490 125.327 122.820 0.028 0.000 2.462 102 A HA 0.429 4.758 4.320 0.015 0.000 0.243 102 A C 0.065 177.799 177.584 0.250 0.000 1.076 102 A CA -0.101 51.986 52.037 0.082 0.000 0.773 102 A CB 0.439 19.549 19.000 0.184 0.000 1.010 102 A HN 0.309 8.459 8.150 -0.000 0.000 0.493 103 R N 0.912 121.568 120.500 0.260 0.000 2.725 103 R HA 0.581 4.929 4.340 0.015 0.000 0.277 103 R C -1.506 174.962 176.300 0.280 0.000 0.987 103 R CA -0.531 55.779 56.100 0.349 0.000 0.901 103 R CB 1.660 32.058 30.300 0.164 0.000 1.207 103 R HN 0.684 8.954 8.270 -0.000 0.000 0.463 104 I N 2.492 123.226 120.570 0.274 0.000 2.382 104 I HA 0.279 4.457 4.170 0.015 0.000 0.286 104 I C -0.474 175.829 176.117 0.310 0.000 1.002 104 I CA -0.712 60.691 61.300 0.172 0.000 1.135 104 I CB 1.605 39.548 38.000 -0.095 0.000 1.288 104 I HN 0.197 8.407 8.210 -0.000 0.000 0.448 105 N N 4.959 123.798 118.700 0.232 0.000 2.419 105 N HA 0.494 5.242 4.740 0.015 0.000 0.277 105 N C -0.443 175.206 175.510 0.231 0.000 1.006 105 N CA -0.294 52.886 53.050 0.217 0.000 0.923 105 N CB 2.140 40.706 38.487 0.132 0.000 1.140 105 N HN 0.639 9.019 8.380 -0.000 0.000 0.488 106 T N -1.146 113.577 114.554 0.282 0.000 2.896 106 T HA 0.533 4.892 4.350 0.015 0.000 0.297 106 T C -0.591 174.240 174.700 0.217 0.000 1.108 106 T CA -0.854 61.413 62.100 0.280 0.000 1.004 106 T CB 2.067 71.209 68.868 0.456 0.000 1.159 106 T HN 0.296 8.536 8.240 -0.000 0.000 0.499 107 Q N 0.829 120.698 119.800 0.116 0.000 2.348 107 Q HA 0.645 4.994 4.340 0.015 0.000 0.271 107 Q C -1.106 174.876 176.000 -0.030 0.000 1.067 107 Q CA -1.029 54.759 55.803 -0.025 0.000 0.839 107 Q CB 2.453 31.140 28.738 -0.085 0.000 1.354 107 Q HN 0.843 9.113 8.270 -0.000 0.000 0.447 108 W N 1.374 122.559 121.300 -0.192 0.000 3.031 108 W HA 0.724 5.392 4.660 0.013 0.000 0.337 108 W C -2.181 174.139 176.519 -0.331 0.000 1.187 108 W CA -1.028 56.059 57.345 -0.431 0.000 1.166 108 W CB 0.725 29.642 29.460 -0.905 0.000 1.437 108 W HN 0.437 8.617 8.180 -0.000 0.000 0.551 109 L N 3.635 124.893 121.223 0.059 0.000 2.376 109 L HA 0.400 4.749 4.340 0.015 0.000 0.275 109 L C -0.925 175.977 176.870 0.053 0.000 0.987 109 L CA -0.966 53.906 54.840 0.054 0.000 0.828 109 L CB 1.869 43.902 42.059 -0.044 0.000 1.249 109 L HN 0.298 8.528 8.230 -0.000 0.000 0.409 110 L N 3.300 124.608 121.223 0.141 0.000 2.295 110 L HA 0.546 4.895 4.340 0.015 0.000 0.281 110 L C -0.339 176.537 176.870 0.009 0.000 1.018 110 L CA 0.318 55.166 54.840 0.014 0.000 0.841 110 L CB 1.494 43.529 42.059 -0.041 0.000 1.218 110 L HN 0.459 8.689 8.230 -0.000 0.000 0.424 111 T N 3.228 117.780 114.554 -0.004 0.000 2.767 111 T HA 0.499 4.858 4.350 0.015 0.000 0.284 111 T C 0.012 174.715 174.700 0.005 0.000 0.973 111 T CA -0.348 61.747 62.100 -0.009 0.000 0.996 111 T CB 0.992 69.853 68.868 -0.012 0.000 0.927 111 T HN 0.650 8.890 8.240 -0.000 0.000 0.456 112 S N 1.787 117.479 115.700 -0.015 0.000 2.541 112 S HA 0.588 5.067 4.470 0.015 0.000 0.283 112 S C 0.891 175.490 174.600 -0.002 0.000 1.196 112 S CA -0.896 57.304 58.200 0.000 0.000 1.062 112 S CB 1.223 64.406 63.200 -0.028 0.000 1.009 112 S HN 0.906 9.216 8.310 -0.000 0.000 0.502 113 G N 2.074 110.890 108.800 0.027 0.000 2.340 113 G HA2 0.426 4.395 3.960 0.015 0.000 0.245 113 G HA3 0.426 4.395 3.960 0.015 0.000 0.245 113 G C 0.121 175.005 174.900 -0.027 0.000 1.294 113 G CA -0.135 44.966 45.100 0.002 0.000 0.896 113 G HN 0.727 9.017 8.290 -0.000 0.000 0.522 114 T N -1.256 113.274 114.554 -0.039 0.000 2.865 114 T HA 0.714 5.073 4.350 0.015 0.000 0.294 114 T C 0.433 175.110 174.700 -0.038 0.000 1.119 114 T CA -0.163 61.906 62.100 -0.052 0.000 1.007 114 T CB 1.429 70.249 68.868 -0.080 0.000 1.225 114 T HN 0.862 9.102 8.240 -0.000 0.000 0.515 115 T N -0.850 113.685 114.554 -0.033 0.000 2.766 115 T HA 0.309 4.668 4.350 0.015 0.000 0.295 115 T C 1.116 175.816 174.700 -0.000 0.000 1.024 115 T CA -0.317 61.774 62.100 -0.015 0.000 1.018 115 T CB 0.334 69.199 68.868 -0.005 0.000 1.002 115 T HN 0.729 8.969 8.240 -0.000 0.000 0.532 116 E N 0.748 120.956 120.200 0.013 0.000 2.085 116 E HA -0.125 4.234 4.350 0.015 0.000 0.194 116 E C 2.435 179.072 176.600 0.062 0.000 0.994 116 E CA 1.181 57.599 56.400 0.030 0.000 0.801 116 E CB -0.430 29.285 29.700 0.026 0.000 0.743 116 E HN 0.813 9.173 8.360 -0.000 0.000 0.453 117 A N 1.301 124.162 122.820 0.067 0.000 2.067 117 A HA -0.127 4.202 4.320 0.015 0.000 0.219 117 A C 1.587 179.285 177.584 0.191 0.000 1.158 117 A CA 1.092 53.200 52.037 0.118 0.000 0.661 117 A CB -0.086 18.968 19.000 0.091 0.000 0.801 117 A HN 0.109 8.259 8.150 -0.000 0.000 0.452 118 N N -0.461 118.287 118.700 0.080 0.000 2.230 118 N HA 0.226 4.975 4.740 0.015 0.000 0.202 118 N C 1.371 176.762 175.510 -0.198 0.000 1.119 118 N CA 0.757 53.772 53.050 -0.059 0.000 0.851 118 N CB 0.150 38.577 38.487 -0.100 0.000 0.990 118 N HN 0.419 8.799 8.380 -0.000 0.000 0.497 119 A N 1.109 123.913 122.820 -0.027 0.000 2.019 119 A HA -0.115 4.213 4.320 0.015 0.000 0.219 119 A C 1.900 179.461 177.584 -0.038 0.000 1.164 119 A CA 0.704 52.719 52.037 -0.036 0.000 0.644 119 A CB -0.878 18.139 19.000 0.029 0.000 0.805 119 A HN 0.622 8.772 8.150 -0.000 0.000 0.449 120 W N 1.297 122.593 121.300 -0.006 0.000 2.392 120 W HA -0.119 4.549 4.660 0.014 0.000 0.279 120 W C 0.870 177.384 176.519 -0.008 0.000 1.225 120 W CA 1.244 58.584 57.345 -0.008 0.000 1.233 120 W CB -0.493 28.962 29.460 -0.008 0.000 1.122 120 W HN 0.502 8.682 8.180 -0.000 0.000 0.561 121 K N 1.428 121.250 120.400 -0.963 0.000 2.593 121 K HA 0.239 4.568 4.320 0.015 0.000 0.208 121 K C 1.343 177.677 176.600 -0.443 0.000 1.051 121 K CA 0.609 56.353 56.287 -0.905 0.000 1.111 121 K CB -0.062 31.511 32.500 -1.544 0.000 0.849 121 K HN -0.024 8.226 8.250 -0.000 0.000 0.479 122 S N -0.290 115.246 115.700 -0.273 0.000 2.461 122 S HA -0.015 4.464 4.470 0.015 0.000 0.228 122 S C 0.471 175.008 174.600 -0.104 0.000 1.005 122 S CA 0.120 58.223 58.200 -0.161 0.000 0.942 122 S CB -0.165 62.975 63.200 -0.100 0.000 0.776 122 S HN 0.225 8.535 8.310 -0.000 0.000 0.514 123 T N 2.341 116.841 114.554 -0.089 0.000 2.840 123 T HA 0.594 4.952 4.350 0.015 0.000 0.287 123 T C -0.695 173.984 174.700 -0.035 0.000 0.991 123 T CA -0.614 61.459 62.100 -0.045 0.000 0.964 123 T CB 1.569 70.417 68.868 -0.033 0.000 0.954 123 T HN 0.173 8.413 8.240 -0.000 0.000 0.438 124 L N 2.756 123.985 121.223 0.011 0.000 2.343 124 L HA 0.795 5.144 4.340 0.015 0.000 0.275 124 L C -0.117 176.749 176.870 -0.006 0.000 1.056 124 L CA -0.974 53.890 54.840 0.039 0.000 0.804 124 L CB 1.532 43.685 42.059 0.157 0.000 1.203 124 L HN 0.338 8.568 8.230 -0.000 0.000 0.440 125 V N 1.494 121.268 119.914 -0.233 0.000 2.735 125 V HA 0.984 5.113 4.120 0.015 0.000 0.310 125 V C -0.149 175.317 176.094 -1.047 0.000 1.061 125 V CA 0.162 62.133 62.300 -0.548 0.000 0.913 125 V CB 1.764 33.395 31.823 -0.321 0.000 1.005 125 V HN 0.868 9.058 8.190 -0.000 0.000 0.428 126 G N 3.894 111.594 108.800 -1.832 0.000 2.634 126 G HA2 0.666 4.635 3.960 0.015 0.000 0.309 126 G HA3 0.666 4.635 3.960 0.015 0.000 0.309 126 G C -1.619 172.500 174.900 -1.301 0.000 1.299 126 G CA -0.198 43.912 45.100 -1.651 0.000 0.798 126 G HN 1.516 9.806 8.290 -0.000 0.000 0.490 127 H N -1.353 117.325 119.070 -0.654 0.000 2.865 127 H HA 0.760 5.325 4.556 0.015 0.000 0.362 127 H C -1.991 173.448 175.328 0.185 0.000 1.114 127 H CA -0.970 54.963 56.048 -0.191 0.000 1.208 127 H CB 2.460 32.145 29.762 -0.129 0.000 1.727 127 H HN 0.288 8.568 8.280 -0.000 0.000 0.534 128 D N 2.174 122.811 120.400 0.394 0.000 2.619 128 D HA 0.370 5.018 4.640 0.015 0.000 0.241 128 D C -0.587 175.777 176.300 0.108 0.000 1.087 128 D CA -0.530 53.609 54.000 0.232 0.000 0.851 128 D CB 2.369 43.337 40.800 0.280 0.000 1.474 128 D HN 0.635 9.005 8.370 -0.000 0.000 0.478 129 T N 1.677 116.188 114.554 -0.071 0.000 2.779 129 T HA 0.482 4.841 4.350 0.015 0.000 0.280 129 T C -0.405 174.164 174.700 -0.219 0.000 0.987 129 T CA -0.459 61.631 62.100 -0.015 0.000 0.966 129 T CB 0.285 69.175 68.868 0.038 0.000 0.933 129 T HN 0.060 8.300 8.240 -0.000 0.000 0.442 130 F N 1.624 121.656 119.950 0.135 0.000 2.443 130 F HA 0.495 5.029 4.527 0.012 0.000 0.335 130 F C 1.042 176.998 175.800 0.260 0.000 1.104 130 F CA -0.750 57.353 58.000 0.172 0.000 1.013 130 F CB 1.640 40.794 39.000 0.257 0.000 1.136 130 F HN 0.334 8.634 8.300 -0.000 0.000 0.470 131 T N 3.053 117.703 114.554 0.161 0.000 2.797 131 T HA 0.251 4.610 4.350 0.015 0.000 0.279 131 T C -0.421 174.347 174.700 0.114 0.000 0.991 131 T CA -0.902 61.239 62.100 0.069 0.000 0.979 131 T CB 1.253 69.913 68.868 -0.348 0.000 0.943 131 T HN 0.425 8.665 8.240 -0.000 0.000 0.444 132 K N 2.353 122.602 120.400 -0.252 0.000 2.249 132 K HA 0.447 4.776 4.320 0.015 0.000 0.280 132 K C -0.252 176.150 176.600 -0.330 0.000 1.033 132 K CA -0.564 55.200 56.287 -0.872 0.000 0.946 132 K CB 0.753 32.455 32.500 -1.329 0.000 1.005 132 K HN 0.439 8.689 8.250 -0.000 0.000 0.469 133 V N 2.443 122.184 119.914 -0.287 0.000 2.383 133 V HA 0.764 4.893 4.120 0.015 0.000 0.275 133 V C -0.641 175.346 176.094 -0.178 0.000 1.036 133 V CA 0.186 62.410 62.300 -0.126 0.000 0.889 133 V CB 0.501 32.305 31.823 -0.033 0.000 0.985 133 V HN 0.933 9.123 8.190 -0.000 0.000 0.459 134 K N 0.000 120.327 120.400 -0.121 0.000 2.780 134 K HA 0.000 4.329 4.320 0.015 0.000 0.191 134 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 134 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 134 K HN 0.000 8.250 8.250 -0.000 0.000 0.543