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 2ize_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VK 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 13 A HA 0.000 4.411 4.320 0.152 0.000 0.244 13 A C 0.000 177.538 177.584 -0.077 0.000 1.274 13 A CA 0.000 52.081 52.037 0.074 0.000 0.836 13 A CB 0.000 19.036 19.000 0.061 0.000 0.831 14 E N 4.782 124.980 120.200 -0.003 0.000 2.065 14 E HA -0.491 3.554 4.350 -0.509 0.000 0.201 14 E C 1.296 177.766 176.600 -0.217 0.000 1.016 14 E CA 3.498 59.791 56.400 -0.177 0.000 0.818 14 E CB -0.708 29.010 29.700 0.031 0.000 0.749 14 E HN 0.715 9.159 8.360 0.141 0.000 0.453 15 A N -0.364 122.390 122.820 -0.110 0.000 1.903 15 A HA -0.358 3.909 4.320 -0.087 0.000 0.219 15 A C 2.241 179.762 177.584 -0.105 0.000 1.191 15 A CA 2.716 54.701 52.037 -0.088 0.000 0.638 15 A CB -1.122 17.857 19.000 -0.035 0.000 0.823 15 A HN 0.349 8.466 8.150 -0.055 0.000 0.451 16 G N -3.662 105.065 108.800 -0.121 0.000 2.443 16 G HA2 -0.226 3.756 3.960 0.037 0.000 0.219 16 G HA3 -0.226 3.739 3.960 0.009 0.000 0.219 16 G C 1.272 176.035 174.900 -0.228 0.000 1.131 16 G CA 1.359 46.413 45.100 -0.075 0.000 0.775 16 G HN -0.386 7.836 8.290 -0.113 0.000 0.547 17 I N 1.285 121.577 120.570 -0.465 0.000 2.480 17 I HA -0.203 3.898 4.170 -0.114 0.000 0.251 17 I C -0.177 175.926 176.117 -0.023 0.000 1.124 17 I CA 1.852 62.954 61.300 -0.330 0.000 1.444 17 I CB 0.448 38.064 38.000 -0.640 0.000 1.098 17 I HN -0.752 7.048 8.210 -0.479 0.123 0.428 18 T N 2.089 116.555 114.554 -0.146 0.000 2.933 18 T HA -0.396 4.024 4.350 -0.156 -0.164 0.306 18 T C -0.137 174.523 174.700 -0.068 0.000 1.045 18 T CA 3.433 65.462 62.100 -0.119 0.000 1.143 18 T CB -0.096 68.691 68.868 -0.136 0.000 1.003 18 T HN -0.331 7.778 8.240 -0.219 0.000 0.540 19 G N 5.171 113.917 108.800 -0.089 0.000 2.350 19 G HA2 -0.066 3.795 3.960 -0.165 0.000 0.282 19 G HA3 -0.066 3.731 3.960 -0.272 0.000 0.282 19 G C -2.972 171.834 174.900 -0.157 0.000 1.314 19 G CA 0.358 45.355 45.100 -0.172 0.000 0.915 19 G HN 0.186 8.401 8.290 -0.124 0.000 0.499 20 T N 2.247 116.656 114.554 -0.241 0.000 2.797 20 T HA 0.893 5.396 4.350 -0.039 -0.176 0.279 20 T C -1.094 173.493 174.700 -0.189 0.000 0.991 20 T CA 0.334 62.368 62.100 -0.109 0.000 0.979 20 T CB 2.095 70.923 68.868 -0.067 0.000 0.943 20 T HN 0.179 8.231 8.240 -0.314 0.000 0.444 21 W N 4.572 125.878 121.300 0.010 0.000 2.962 21 W HA 0.728 5.470 4.660 -0.140 -0.166 0.341 21 W C -1.767 174.853 176.519 0.169 0.000 1.155 21 W CA -1.364 55.996 57.345 0.026 0.000 1.165 21 W CB 4.063 33.607 29.460 0.140 0.000 1.435 21 W HN 0.926 9.300 8.180 0.322 0.000 0.546 22 Y N -5.175 115.427 120.300 0.503 0.000 2.545 22 Y HA 1.063 6.027 4.550 0.321 -0.221 0.348 22 Y C -1.677 174.400 175.900 0.295 0.000 1.002 22 Y CA -3.066 55.234 58.100 0.334 0.000 1.039 22 Y CB 2.348 40.907 38.460 0.165 0.000 1.271 22 Y HN 0.816 8.869 8.280 -0.379 0.000 0.467 23 N N -0.647 118.206 118.700 0.256 0.000 2.531 23 N HA 0.682 5.546 4.740 -0.115 -0.193 0.290 23 N C 2.040 177.594 175.510 0.073 0.000 1.257 23 N CA -3.105 49.880 53.050 -0.108 0.000 0.863 23 N CB 2.450 40.532 38.487 -0.674 0.000 1.320 23 N HN -0.170 8.381 8.380 0.285 0.000 0.538 24 Q N -0.655 119.162 119.800 0.027 0.000 2.443 24 Q HA -0.200 4.199 4.340 0.098 0.000 0.213 24 Q C 0.253 176.287 176.000 0.056 0.000 0.982 24 Q CA 2.443 58.286 55.803 0.067 0.000 0.894 24 Q CB -0.866 27.908 28.738 0.061 0.000 0.947 24 Q HN 0.333 8.576 8.270 -0.044 0.000 0.480 25 L N -4.469 116.784 121.223 0.050 0.000 2.529 25 L HA -0.010 4.356 4.340 0.043 0.000 0.223 25 L C 0.814 177.720 176.870 0.061 0.000 1.113 25 L CA -0.231 54.640 54.840 0.053 0.000 0.861 25 L CB 0.605 42.698 42.059 0.057 0.000 1.012 25 L HN -0.457 8.013 8.230 0.033 -0.220 0.461 26 G N -1.725 107.123 108.800 0.081 0.000 2.148 26 G HA2 -0.195 3.809 3.960 0.074 0.000 0.203 26 G HA3 -0.195 3.796 3.960 0.052 0.000 0.203 26 G C -0.807 174.156 174.900 0.104 0.000 0.993 26 G CA -0.002 45.144 45.100 0.078 0.000 0.661 26 G HN -0.090 8.211 8.290 0.094 0.045 0.518 27 S N 1.564 117.343 115.700 0.132 0.000 2.617 27 S HA 0.224 4.824 4.470 0.105 -0.067 0.269 27 S C -0.954 173.704 174.600 0.098 0.000 1.292 27 S CA 0.859 59.131 58.200 0.119 0.000 1.010 27 S CB 1.597 64.929 63.200 0.219 0.000 0.944 27 S HN -0.495 8.163 8.310 0.134 -0.267 0.536 28 T N 3.724 118.260 114.554 -0.029 0.000 2.823 28 T HA 0.710 5.323 4.350 0.156 -0.169 0.279 28 T C -1.489 173.093 174.700 -0.197 0.000 0.998 28 T CA -0.378 61.726 62.100 0.007 0.000 0.994 28 T CB 1.702 70.585 68.868 0.025 0.000 0.960 28 T HN 0.746 8.942 8.240 -0.072 0.000 0.448 29 F N 8.004 127.812 119.950 -0.236 0.000 2.539 29 F HA 0.661 5.067 4.527 -0.430 -0.136 0.328 29 F C -3.096 172.614 175.800 -0.148 0.000 1.148 29 F CA -2.049 55.741 58.000 -0.349 0.000 0.940 29 F CB 3.745 42.437 39.000 -0.513 0.000 1.194 29 F HN 0.560 8.971 8.300 0.186 0.000 0.438 30 I N 7.977 128.245 120.570 -0.504 0.000 2.382 30 I HA 0.584 4.723 4.170 -0.313 -0.157 0.285 30 I C -2.234 173.476 176.117 -0.678 0.000 1.007 30 I CA -2.263 58.787 61.300 -0.417 0.000 1.142 30 I CB 0.585 38.453 38.000 -0.220 0.000 1.289 30 I HN 0.788 8.730 8.210 -0.445 0.000 0.453 31 V N 8.633 128.123 119.914 -0.708 0.000 3.040 31 V HA 0.834 4.772 4.120 -0.597 -0.176 0.312 31 V C -2.132 173.743 176.094 -0.365 0.000 1.115 31 V CA -2.849 59.042 62.300 -0.681 0.000 0.998 31 V CB 5.151 36.295 31.823 -1.131 0.000 1.042 31 V HN 0.786 8.669 8.190 -0.511 0.000 0.433 32 T N 8.363 122.742 114.554 -0.290 0.000 2.879 32 T HA 0.258 4.496 4.350 -0.187 0.000 0.290 32 T C -2.159 172.430 174.700 -0.185 0.000 0.993 32 T CA -0.524 61.459 62.100 -0.195 0.000 0.975 32 T CB 2.072 70.857 68.868 -0.139 0.000 0.981 32 T HN 0.179 8.237 8.240 -0.303 0.000 0.439 33 A N 7.710 130.407 122.820 -0.205 0.000 2.260 33 A HA 0.723 5.106 4.320 -0.168 -0.163 0.308 33 A C -0.768 176.803 177.584 -0.021 0.000 1.254 33 A CA -1.791 50.112 52.037 -0.224 0.000 0.874 33 A CB 1.165 19.808 19.000 -0.595 0.000 1.153 33 A HN 0.588 8.616 8.150 -0.203 0.000 0.527 34 G N 1.349 110.212 108.800 0.105 0.000 2.504 34 G HA2 0.203 4.188 3.960 0.042 0.000 0.288 34 G HA3 0.203 4.206 3.960 0.071 0.000 0.288 34 G C 0.008 175.003 174.900 0.158 0.000 1.182 34 G CA -1.393 43.763 45.100 0.093 0.000 0.894 34 G HN 0.708 8.969 8.290 0.149 0.118 0.521 35 A N 0.263 123.134 122.820 0.085 0.000 1.978 35 A HA -0.238 4.141 4.320 0.099 0.000 0.220 35 A C 0.534 178.131 177.584 0.023 0.000 1.170 35 A CA 2.544 54.621 52.037 0.067 0.000 0.636 35 A CB -0.242 18.777 19.000 0.032 0.000 0.810 35 A HN 0.460 8.641 8.150 0.052 0.000 0.448 36 D N -7.454 112.952 120.400 0.011 0.000 2.324 36 D HA -0.184 4.429 4.640 -0.045 0.000 0.235 36 D C 0.288 176.529 176.300 -0.097 0.000 1.095 36 D CA -0.734 53.246 54.000 -0.034 0.000 0.871 36 D CB -0.918 39.874 40.800 -0.014 0.000 0.906 36 D HN -0.271 8.087 8.370 0.031 0.030 0.522 37 G N -1.994 106.706 108.800 -0.166 0.000 2.157 37 G HA2 -0.458 2.681 3.960 -1.369 0.000 0.239 37 G HA3 -0.458 3.257 3.960 -0.408 0.000 0.239 37 G C -1.559 173.307 174.900 -0.056 0.000 0.982 37 G CA 0.062 44.873 45.100 -0.482 0.000 0.650 37 G HN -0.176 8.001 8.290 -0.051 0.082 0.527 38 A N -0.491 122.405 122.820 0.126 0.000 2.293 38 A HA 0.475 4.985 4.320 0.126 -0.113 0.302 38 A C -2.042 175.662 177.584 0.201 0.000 1.119 38 A CA -1.322 50.804 52.037 0.148 0.000 0.823 38 A CB 2.461 21.504 19.000 0.072 0.000 1.097 38 A HN -0.701 7.637 8.150 0.108 -0.124 0.491 39 L N 2.234 123.535 121.223 0.130 0.000 2.381 39 L HA 0.961 5.472 4.340 -0.033 -0.191 0.274 39 L C -0.766 176.092 176.870 -0.020 0.000 0.988 39 L CA -1.046 53.812 54.840 0.029 0.000 0.824 39 L CB 4.054 46.157 42.059 0.075 0.000 1.263 39 L HN 0.039 8.342 8.230 0.121 0.000 0.410 40 T N 0.113 114.613 114.554 -0.089 0.000 2.883 40 T HA 0.886 5.385 4.350 -0.049 -0.179 0.296 40 T C -0.916 173.683 174.700 -0.168 0.000 1.117 40 T CA -2.402 59.648 62.100 -0.083 0.000 1.006 40 T CB 3.650 72.488 68.868 -0.050 0.000 1.191 40 T HN 0.059 8.221 8.240 -0.130 0.000 0.508 41 G N -1.089 107.625 108.800 -0.143 0.000 2.351 41 G HA2 0.102 3.962 3.960 -0.168 0.000 0.279 41 G HA3 0.102 4.066 3.960 -0.333 -0.203 0.279 41 G C -2.777 172.055 174.900 -0.113 0.000 1.297 41 G CA 0.920 45.901 45.100 -0.197 0.000 0.886 41 G HN -0.446 7.793 8.290 -0.084 0.000 0.493 42 T N -2.355 112.127 114.554 -0.119 0.000 2.906 42 T HA 1.012 5.594 4.350 0.080 -0.183 0.295 42 T C -2.469 172.291 174.700 0.100 0.000 1.075 42 T CA -2.335 59.778 62.100 0.023 0.000 1.005 42 T CB 3.684 72.563 68.868 0.018 0.000 1.136 42 T HN 0.106 8.218 8.240 -0.213 0.000 0.498 43 Y N 1.671 122.053 120.300 0.136 0.000 2.425 43 Y HA 0.644 5.495 4.550 0.215 -0.172 0.344 43 Y C -2.552 173.572 175.900 0.374 0.000 0.969 43 Y CA -1.824 56.426 58.100 0.250 0.000 1.052 43 Y CB 4.664 43.288 38.460 0.273 0.000 1.215 43 Y HN 0.772 9.169 8.280 0.369 0.105 0.451 44 E N 8.381 128.712 120.200 0.217 0.000 2.182 44 E HA 0.517 5.305 4.350 0.469 -0.156 0.258 44 E C -1.963 174.819 176.600 0.304 0.000 0.879 44 E CA -1.613 54.968 56.400 0.301 0.000 0.754 44 E CB 3.362 33.141 29.700 0.132 0.000 1.162 44 E HN 0.874 9.011 8.360 -0.193 0.107 0.419 45 S N 7.497 123.496 115.700 0.499 0.000 2.617 45 S HA 0.146 4.886 4.470 0.450 0.000 0.283 45 S C -0.248 174.460 174.600 0.179 0.000 1.189 45 S CA -1.351 57.084 58.200 0.391 0.000 1.036 45 S CB 1.453 64.778 63.200 0.209 0.000 1.014 45 S HN 0.624 9.293 8.310 0.599 0.000 0.522 46 A N 5.565 128.460 122.820 0.125 0.000 2.115 46 A HA 0.176 4.533 4.320 0.062 0.000 0.211 46 A C -0.207 177.381 177.584 0.006 0.000 1.169 46 A CA 0.772 52.846 52.037 0.062 0.000 0.787 46 A CB 0.899 19.937 19.000 0.064 0.000 0.858 46 A HN 0.405 8.654 8.150 0.165 0.000 0.474 47 V N -4.786 115.106 119.914 -0.037 0.000 3.113 47 V HA 0.581 4.659 4.120 -0.070 0.000 0.316 47 V C -0.071 175.897 176.094 -0.210 0.000 1.125 47 V CA -1.721 60.519 62.300 -0.101 0.000 1.026 47 V CB 1.809 33.574 31.823 -0.097 0.000 1.080 47 V HN -0.382 7.795 8.190 -0.022 0.000 0.444 48 G N 2.604 111.280 108.800 -0.207 0.000 2.698 48 G HA2 -0.300 3.516 3.960 -0.239 0.000 0.225 48 G HA3 -0.300 3.387 3.960 -0.454 0.000 0.225 48 G C -0.903 173.875 174.900 -0.202 0.000 1.345 48 G CA -0.199 44.731 45.100 -0.282 0.000 0.871 48 G HN 0.302 8.504 8.290 -0.147 0.000 0.540 49 N N 1.375 119.947 118.700 -0.213 0.000 3.322 49 N HA 0.091 4.798 4.740 -0.055 0.000 0.290 49 N C -1.845 173.621 175.510 -0.072 0.000 1.297 49 N CA -0.918 52.073 53.050 -0.098 0.000 1.167 49 N CB -0.939 37.507 38.487 -0.068 0.000 1.434 49 N HN 0.251 8.458 8.380 -0.288 0.000 0.526 50 A N 0.239 123.027 122.820 -0.053 0.000 2.365 50 A HA 0.403 4.901 4.320 0.296 0.000 0.318 50 A C -1.408 176.326 177.584 0.250 0.000 1.091 50 A CA -1.370 50.745 52.037 0.131 0.000 0.763 50 A CB 2.636 21.580 19.000 -0.093 0.000 1.248 50 A HN -0.534 7.508 8.150 -0.073 0.065 0.442 51 E N 3.873 124.317 120.200 0.406 0.000 2.361 51 E HA 0.231 4.665 4.350 0.140 0.000 0.270 51 E C -1.387 175.272 176.600 0.099 0.000 0.911 51 E CA 0.053 56.567 56.400 0.190 0.000 0.818 51 E CB 2.059 31.829 29.700 0.117 0.000 1.332 51 E HN 0.652 9.443 8.360 0.718 0.000 0.402 52 S N 0.398 116.141 115.700 0.070 0.000 4.068 52 S HA -0.335 4.122 4.470 -0.022 0.000 0.638 52 S C -1.649 172.981 174.600 0.050 0.000 1.485 52 S CA 0.763 58.951 58.200 -0.020 0.000 1.677 52 S CB 0.245 63.385 63.200 -0.100 0.000 0.328 52 S HN 0.091 8.470 8.310 0.116 0.000 1.758 53 R N -0.139 120.347 120.500 -0.023 0.000 2.536 53 R HA 0.407 5.089 4.340 0.279 -0.174 0.279 53 R C -0.773 175.454 176.300 -0.123 0.000 1.001 53 R CA -0.617 55.528 56.100 0.075 0.000 1.027 53 R CB 1.178 31.516 30.300 0.063 0.000 1.096 53 R HN -0.115 8.132 8.270 -0.039 0.000 0.502 54 Y N -1.571 118.854 120.300 0.209 0.000 2.536 54 Y HA 0.195 4.818 4.550 0.122 0.000 0.347 54 Y C -0.704 175.243 175.900 0.079 0.000 1.000 54 Y CA -1.068 57.116 58.100 0.140 0.000 1.051 54 Y CB 3.065 41.596 38.460 0.118 0.000 1.259 54 Y HN 0.355 8.934 8.280 0.500 0.000 0.468 55 V N 1.306 121.324 119.914 0.173 0.000 2.732 55 V HA 0.109 4.407 4.120 0.075 -0.134 0.297 55 V C -0.564 175.579 176.094 0.082 0.000 1.060 55 V CA 0.997 63.352 62.300 0.091 0.000 1.038 55 V CB 0.655 32.508 31.823 0.049 0.000 1.003 55 V HN 0.702 8.996 8.190 0.173 0.000 0.481 56 L N 0.867 122.129 121.223 0.066 0.000 2.371 56 L HA 1.090 5.676 4.340 0.109 -0.181 0.262 56 L C -1.553 175.357 176.870 0.067 0.000 1.006 56 L CA -1.669 53.231 54.840 0.099 0.000 0.818 56 L CB 4.330 46.477 42.059 0.147 0.000 1.354 56 L HN 0.441 8.692 8.230 0.035 0.000 0.415 57 T N 0.731 115.356 114.554 0.119 0.000 2.956 57 T HA 0.704 5.287 4.350 0.061 -0.196 0.312 57 T C -1.398 173.408 174.700 0.176 0.000 1.151 57 T CA -1.274 60.884 62.100 0.098 0.000 1.024 57 T CB 2.197 71.105 68.868 0.066 0.000 1.140 57 T HN -0.151 8.195 8.240 0.177 0.000 0.473 58 G N 3.333 112.234 108.800 0.169 0.000 2.682 58 G HA2 0.712 4.800 3.960 0.214 0.000 0.303 58 G HA3 0.712 5.002 3.960 0.333 -0.130 0.303 58 G C -2.873 172.136 174.900 0.183 0.000 1.341 58 G CA 0.387 45.625 45.100 0.230 0.000 0.784 58 G HN 0.469 8.831 8.290 0.119 0.000 0.497 59 R N -3.496 117.129 120.500 0.209 0.000 2.774 59 R HA 1.161 5.810 4.340 0.190 -0.195 0.272 59 R C -1.713 174.746 176.300 0.264 0.000 1.000 59 R CA -2.406 53.804 56.100 0.183 0.000 0.906 59 R CB 4.869 35.221 30.300 0.087 0.000 1.227 59 R HN 0.265 8.679 8.270 0.239 0.000 0.468 60 Y N -3.009 117.321 120.300 0.050 0.000 2.689 60 Y HA 0.565 5.268 4.550 0.069 -0.111 0.333 60 Y C -2.145 173.777 175.900 0.036 0.000 1.190 60 Y CA -2.566 55.563 58.100 0.049 0.000 1.063 60 Y CB 2.336 40.812 38.460 0.028 0.000 1.294 60 Y HN 0.441 8.734 8.280 0.022 0.000 0.466 61 D N -0.275 120.115 120.400 -0.017 0.000 2.365 61 D HA 0.183 4.712 4.640 -0.186 0.000 0.237 61 D C -0.289 175.881 176.300 -0.216 0.000 1.190 61 D CA -0.889 53.041 54.000 -0.117 0.000 0.867 61 D CB 0.670 41.493 40.800 0.039 0.000 1.050 61 D HN 0.148 8.660 8.370 0.238 0.000 0.491 62 S N 3.585 119.008 115.700 -0.461 0.000 2.561 62 S HA -0.204 4.221 4.470 -0.076 0.000 0.225 62 S C -0.250 174.333 174.600 -0.029 0.000 0.977 62 S CA 1.032 59.064 58.200 -0.280 0.000 0.926 62 S CB 0.184 63.169 63.200 -0.358 0.000 0.769 62 S HN 0.101 8.132 8.310 -0.464 0.000 0.533 63 A N 1.156 123.957 122.820 -0.031 0.000 3.258 63 A HA 0.493 4.832 4.320 0.031 0.000 0.318 63 A C -3.003 174.600 177.584 0.032 0.000 0.990 63 A CA -2.936 49.108 52.037 0.011 0.000 0.885 63 A CB 0.133 19.128 19.000 -0.009 0.000 1.090 63 A HN -0.514 7.631 8.150 -0.072 -0.038 0.479 64 P HA 0.290 4.977 4.420 0.066 -0.227 0.282 64 P C -0.919 176.417 177.300 0.061 0.000 1.286 64 P CA -0.871 62.275 63.100 0.077 0.000 0.777 64 P CB 1.431 33.205 31.700 0.124 0.000 1.184 65 A N -2.646 120.209 122.820 0.059 0.000 2.322 65 A HA 0.227 4.570 4.320 0.039 0.000 0.269 65 A C 1.356 178.969 177.584 0.048 0.000 1.094 65 A CA -1.469 50.595 52.037 0.046 0.000 0.807 65 A CB 1.510 20.534 19.000 0.039 0.000 1.047 65 A HN 0.064 8.253 8.150 0.066 0.000 0.487 66 T N 0.691 115.269 114.554 0.039 0.000 4.099 66 T HA -0.064 4.313 4.350 0.045 0.000 0.223 66 T C -1.525 173.195 174.700 0.034 0.000 0.968 66 T CA -0.180 61.943 62.100 0.038 0.000 0.966 66 T CB -1.403 67.484 68.868 0.031 0.000 1.328 66 T HN 0.388 8.672 8.240 0.034 -0.024 0.783 67 D N -0.574 119.848 120.400 0.037 0.000 2.825 67 D HA 0.009 4.666 4.640 0.028 0.000 0.327 67 D C -0.391 175.928 176.300 0.033 0.000 1.277 67 D CA -1.237 52.781 54.000 0.030 0.000 0.950 67 D CB 1.656 42.471 40.800 0.026 0.000 1.438 67 D HN -0.027 8.071 8.370 0.043 0.299 0.526 68 G N -1.622 107.193 108.800 0.026 0.000 3.401 68 G HA2 0.062 4.038 3.960 0.026 0.000 0.251 68 G HA3 0.062 4.032 3.960 0.017 0.000 0.251 68 G C -0.614 174.300 174.900 0.023 0.000 0.960 68 G CA -0.155 44.959 45.100 0.023 0.000 1.900 68 G HN -0.228 8.075 8.290 0.022 0.000 0.645 69 S N 1.953 117.673 115.700 0.033 0.000 2.654 69 S HA 0.151 4.638 4.470 0.029 0.000 0.283 69 S C -0.351 174.277 174.600 0.048 0.000 1.180 69 S CA -0.092 58.131 58.200 0.038 0.000 1.021 69 S CB 2.465 65.690 63.200 0.042 0.000 1.018 69 S HN -0.380 7.851 8.310 0.040 0.103 0.532 70 G N -0.313 108.518 108.800 0.051 0.000 2.522 70 G HA2 0.312 4.352 3.960 0.051 0.000 0.304 70 G HA3 0.312 4.303 3.960 0.054 0.001 0.304 70 G C -1.179 173.794 174.900 0.121 0.000 1.210 70 G CA -0.848 44.292 45.100 0.068 0.000 0.960 70 G HN -0.013 8.304 8.290 0.045 0.000 0.497 71 T N 3.799 118.469 114.554 0.194 0.000 2.743 71 T HA 0.104 4.563 4.350 0.183 0.000 0.292 71 T C -0.708 174.118 174.700 0.209 0.000 0.972 71 T CA 0.552 62.790 62.100 0.231 0.000 0.967 71 T CB 1.091 70.164 68.868 0.342 0.000 0.926 71 T HN 0.341 8.604 8.240 0.219 0.108 0.459 72 A N 8.226 131.144 122.820 0.164 0.000 2.407 72 A HA 0.631 5.220 4.320 0.140 -0.185 0.248 72 A C -1.377 176.319 177.584 0.188 0.000 1.082 72 A CA -0.704 51.420 52.037 0.146 0.000 0.785 72 A CB 1.104 20.166 19.000 0.102 0.000 1.020 72 A HN 0.692 8.927 8.150 0.143 0.000 0.489 73 L N -5.797 115.539 121.223 0.188 0.000 2.892 73 L HA 0.959 5.558 4.340 0.234 -0.119 0.269 73 L C -1.477 175.527 176.870 0.222 0.000 1.058 73 L CA -1.097 53.885 54.840 0.237 0.000 0.923 73 L CB 3.528 45.751 42.059 0.273 0.000 1.518 73 L HN 0.052 8.379 8.230 0.161 0.000 0.402 74 G N -4.036 104.934 108.800 0.283 0.000 2.632 74 G HA2 0.723 4.895 3.960 0.135 0.000 0.292 74 G HA3 0.723 4.760 3.960 0.128 0.000 0.292 74 G C -3.438 171.692 174.900 0.383 0.000 1.465 74 G CA 0.848 46.083 45.100 0.225 0.000 0.824 74 G HN -0.051 8.432 8.290 0.321 0.000 0.509 75 W N -2.865 118.509 121.300 0.123 0.000 3.074 75 W HA 0.739 5.561 4.660 0.089 -0.109 0.332 75 W C -3.114 173.519 176.519 0.190 0.000 1.253 75 W CA -1.755 55.659 57.345 0.115 0.000 1.180 75 W CB 2.309 31.808 29.460 0.065 0.000 1.445 75 W HN 0.538 8.654 8.180 -0.107 0.000 0.573 76 T N 1.330 116.061 114.554 0.296 0.000 2.893 76 T HA 0.908 5.528 4.350 0.102 -0.209 0.291 76 T C -1.478 173.306 174.700 0.140 0.000 1.028 76 T CA -0.528 61.661 62.100 0.149 0.000 0.995 76 T CB 3.092 71.991 68.868 0.052 0.000 1.051 76 T HN 0.545 8.992 8.240 0.345 0.000 0.470 77 V N 4.157 124.038 119.914 -0.056 0.000 2.623 77 V HA 0.349 4.500 4.120 -0.193 -0.146 0.304 77 V C -2.404 173.298 176.094 -0.655 0.000 1.054 77 V CA -1.153 60.932 62.300 -0.358 0.000 0.882 77 V CB 3.968 35.364 31.823 -0.710 0.000 1.002 77 V HN 0.400 8.522 8.190 -0.113 0.000 0.424 78 A N 5.116 127.655 122.820 -0.469 0.000 2.292 78 A HA 0.570 4.776 4.320 -0.380 -0.114 0.319 78 A C -0.106 177.236 177.584 -0.403 0.000 1.206 78 A CA -1.782 50.048 52.037 -0.345 0.000 0.835 78 A CB 1.840 20.774 19.000 -0.109 0.000 1.164 78 A HN 0.666 8.639 8.150 -0.294 0.000 0.505 79 W N 4.696 125.943 121.300 -0.088 0.000 1.564 79 W HA -0.095 4.269 4.660 -0.495 0.000 0.448 79 W C -1.320 175.249 176.519 0.082 0.000 0.601 79 W CA -1.355 55.870 57.345 -0.201 0.000 2.326 79 W CB -0.818 28.460 29.460 -0.303 0.000 1.355 79 W HN 0.750 8.827 8.180 -0.172 0.000 0.382 80 K N 1.402 122.032 120.400 0.383 0.000 2.471 80 K HA 0.676 5.370 4.320 0.286 -0.202 0.252 80 K C -1.679 175.093 176.600 0.287 0.000 0.938 80 K CA -1.177 55.284 56.287 0.291 0.000 0.796 80 K CB 2.953 35.523 32.500 0.117 0.000 1.161 80 K HN -0.281 8.073 8.250 0.313 0.084 0.425 81 N N 5.257 124.050 118.700 0.155 0.000 3.479 81 N HA 0.248 4.972 4.740 -0.027 0.000 0.336 81 N C -0.763 174.678 175.510 -0.115 0.000 1.623 81 N CA -1.391 51.629 53.050 -0.050 0.000 0.759 81 N CB 0.909 39.202 38.487 -0.323 0.000 2.016 81 N HN 0.883 9.366 8.380 0.172 0.000 0.637 82 N N -1.475 117.049 118.700 -0.293 0.000 2.515 82 N HA 0.037 4.609 4.740 -0.279 0.000 0.185 82 N C -0.013 175.120 175.510 -0.628 0.000 1.109 82 N CA 2.214 54.972 53.050 -0.487 0.000 0.903 82 N CB 0.148 38.225 38.487 -0.684 0.000 0.969 82 N HN 0.123 8.326 8.380 -0.295 0.000 0.450 83 Y N -2.129 118.155 120.300 -0.027 0.000 2.559 83 Y HA 0.113 4.663 4.550 0.000 0.000 0.279 83 Y C -0.437 175.477 175.900 0.025 0.000 1.117 83 Y CA 1.081 59.178 58.100 -0.005 0.000 1.263 83 Y CB 1.681 40.131 38.460 -0.018 0.000 1.230 83 Y HN -0.548 7.795 8.280 -0.200 -0.182 0.528 84 R N -1.832 118.781 120.500 0.190 0.000 2.836 84 R HA 0.268 4.681 4.340 0.121 0.000 0.269 84 R C -2.655 173.733 176.300 0.145 0.000 1.010 84 R CA -1.245 54.956 56.100 0.168 0.000 0.930 84 R CB 4.031 34.470 30.300 0.231 0.000 1.218 84 R HN 0.133 8.931 8.270 0.175 -0.423 0.473 85 N N 1.119 119.848 118.700 0.048 0.000 2.500 85 N HA 0.316 5.215 4.740 0.018 -0.148 0.291 85 N C -1.471 173.887 175.510 -0.253 0.000 1.092 85 N CA 0.025 53.013 53.050 -0.102 0.000 0.890 85 N CB 2.008 40.349 38.487 -0.243 0.000 1.466 85 N HN 0.335 8.734 8.380 0.031 0.000 0.507 86 A N 2.237 124.970 122.820 -0.144 0.000 2.348 86 A HA 0.178 4.444 4.320 -0.090 0.000 0.224 86 A C -0.273 177.267 177.584 -0.074 0.000 1.227 86 A CA -0.555 51.423 52.037 -0.099 0.000 0.885 86 A CB 1.170 20.160 19.000 -0.016 0.000 0.933 86 A HN 0.818 8.862 8.150 0.001 0.106 0.506 87 H N -4.047 115.085 119.070 0.104 0.000 2.756 87 H HA -0.326 4.273 4.556 0.071 0.000 0.315 87 H C -2.015 173.357 175.328 0.073 0.000 1.210 87 H CA 0.837 56.928 56.048 0.072 0.000 1.150 87 H CB -2.528 27.258 29.762 0.041 0.000 1.463 87 H HN -0.021 8.292 8.280 -0.376 -0.260 0.427 88 S N -4.608 111.195 115.700 0.171 0.000 2.596 88 S HA 0.897 5.559 4.470 0.122 -0.119 0.270 88 S C -2.482 172.243 174.600 0.209 0.000 1.155 88 S CA -0.710 57.599 58.200 0.182 0.000 0.827 88 S CB 4.088 67.390 63.200 0.170 0.000 1.130 88 S HN -0.368 8.039 8.310 0.163 0.000 0.467 89 A N -1.592 121.303 122.820 0.126 0.000 2.520 89 A HA 0.720 5.006 4.320 -0.275 -0.131 0.298 89 A C -2.346 175.206 177.584 -0.053 0.000 1.051 89 A CA -0.210 51.789 52.037 -0.064 0.000 0.690 89 A CB 3.814 22.763 19.000 -0.085 0.000 1.281 89 A HN 0.915 9.128 8.150 0.105 0.000 0.402 90 T N 4.105 118.542 114.554 -0.194 0.000 2.863 90 T HA 1.107 5.544 4.350 -0.238 -0.230 0.285 90 T C -0.641 173.817 174.700 -0.403 0.000 1.009 90 T CA -1.268 60.627 62.100 -0.341 0.000 0.989 90 T CB 2.433 70.926 68.868 -0.626 0.000 1.004 90 T HN 0.692 8.697 8.240 -0.392 0.000 0.455 91 T N 1.666 115.994 114.554 -0.377 0.000 2.841 91 T HA 0.802 5.280 4.350 -0.111 -0.194 0.283 91 T C -1.375 173.142 174.700 -0.305 0.000 1.000 91 T CA -1.984 59.985 62.100 -0.219 0.000 0.977 91 T CB 2.648 71.451 68.868 -0.109 0.000 0.979 91 T HN 0.534 8.572 8.240 -0.336 0.000 0.446 92 W N 4.163 125.123 121.300 -0.566 0.000 2.632 92 W HA 0.476 5.149 4.660 -0.244 -0.160 0.328 92 W C -1.463 174.766 176.519 -0.484 0.000 1.044 92 W CA -1.486 55.496 57.345 -0.604 0.000 1.225 92 W CB 3.785 32.444 29.460 -1.335 0.000 1.396 92 W HN 0.931 8.994 8.180 -0.196 0.000 0.499 93 S N 1.744 117.416 115.700 -0.046 0.000 2.561 93 S HA 0.645 5.113 4.470 -0.003 0.000 0.303 93 S C -1.071 173.552 174.600 0.038 0.000 1.110 93 S CA -1.261 56.934 58.200 -0.007 0.000 1.034 93 S CB 1.456 64.655 63.200 -0.002 0.000 1.010 93 S HN 0.669 8.982 8.310 0.004 0.000 0.482 94 G N 3.872 112.715 108.800 0.072 0.000 2.500 94 G HA2 0.575 4.583 3.960 0.080 0.000 0.299 94 G HA3 0.575 4.795 3.960 0.120 -0.188 0.299 94 G C -3.377 171.593 174.900 0.116 0.000 1.242 94 G CA 0.864 46.023 45.100 0.098 0.000 0.859 94 G HN 0.385 8.726 8.290 0.086 0.000 0.481 95 Q N -3.777 116.095 119.800 0.119 0.000 2.416 95 Q HA 0.854 5.472 4.340 0.161 -0.181 0.281 95 Q C -2.303 173.778 176.000 0.135 0.000 1.067 95 Q CA -2.062 53.821 55.803 0.132 0.000 0.809 95 Q CB 4.465 33.262 28.738 0.098 0.000 1.418 95 Q HN 0.003 8.342 8.270 0.114 0.000 0.411 96 Y N 2.897 123.224 120.300 0.045 0.000 2.323 96 Y HA 0.592 5.307 4.550 0.000 -0.164 0.331 96 Y C -2.317 173.628 175.900 0.075 0.000 1.092 96 Y CA -1.550 56.568 58.100 0.030 0.000 1.150 96 Y CB 2.492 40.956 38.460 0.007 0.000 1.200 96 Y HN 0.739 9.069 8.280 0.270 0.112 0.472 97 V N 7.634 127.191 119.914 -0.594 0.000 2.443 97 V HA 0.315 4.240 4.120 -0.325 0.000 0.293 97 V C -1.198 174.493 176.094 -0.672 0.000 1.021 97 V CA -1.481 60.553 62.300 -0.443 0.000 0.848 97 V CB 2.735 34.459 31.823 -0.165 0.000 0.998 97 V HN 0.535 8.394 8.190 -0.551 0.000 0.424 98 G N 4.481 112.936 108.800 -0.576 0.000 2.535 98 G HA2 0.460 4.240 3.960 -0.301 0.000 0.303 98 G HA3 0.460 4.374 3.960 -0.077 0.000 0.303 98 G C -0.971 173.876 174.900 -0.087 0.000 1.237 98 G CA -1.273 43.660 45.100 -0.279 0.000 0.986 98 G HN 0.325 8.381 8.290 -0.390 0.000 0.494 99 G N -2.265 106.529 108.800 -0.009 0.000 2.320 99 G HA2 -0.171 3.797 3.960 0.013 0.000 0.274 99 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.274 99 G C -0.937 173.970 174.900 0.011 0.000 1.324 99 G CA -0.381 44.721 45.100 0.003 0.000 0.957 99 G HN -0.166 8.142 8.290 0.030 0.000 0.481 100 A N -0.833 121.993 122.820 0.009 0.000 1.930 100 A HA -0.058 4.267 4.320 0.008 0.000 0.217 100 A C 0.471 178.059 177.584 0.006 0.000 1.175 100 A CA 1.395 53.437 52.037 0.008 0.000 0.627 100 A CB 0.173 19.179 19.000 0.009 0.000 0.815 100 A HN 0.085 8.240 8.150 0.008 0.000 0.443 101 E N -0.715 119.491 120.200 0.010 0.000 2.376 101 E HA 0.120 4.476 4.350 0.011 0.000 0.236 101 E C -1.713 174.901 176.600 0.024 0.000 0.962 101 E CA -1.012 55.399 56.400 0.018 0.000 0.768 101 E CB 0.171 29.890 29.700 0.031 0.000 1.236 101 E HN -0.009 8.342 8.360 0.009 0.014 0.431 102 A N 5.373 128.208 122.820 0.025 0.000 2.401 102 A HA 0.294 4.764 4.320 -0.011 -0.156 0.259 102 A C -0.899 176.827 177.584 0.237 0.000 1.103 102 A CA -0.036 52.045 52.037 0.074 0.000 0.789 102 A CB 1.482 20.578 19.000 0.161 0.000 1.035 102 A HN 0.391 8.539 8.150 -0.003 0.000 0.491 103 R N -0.760 119.866 120.500 0.210 0.000 2.867 103 R HA 0.977 5.824 4.340 0.523 -0.193 0.268 103 R C -1.629 174.770 176.300 0.165 0.000 1.014 103 R CA -3.114 53.164 56.100 0.297 0.000 0.946 103 R CB 4.604 34.996 30.300 0.153 0.000 1.208 103 R HN 0.255 8.537 8.270 0.020 0.000 0.477 104 I N 0.391 121.040 120.570 0.132 0.000 2.468 104 I HA 0.474 4.883 4.170 0.042 -0.214 0.285 104 I C -1.715 174.519 176.117 0.195 0.000 1.039 104 I CA -1.051 60.267 61.300 0.031 0.000 1.074 104 I CB 2.983 40.812 38.000 -0.286 0.000 1.228 104 I HN 0.081 8.437 8.210 0.243 0.000 0.436 105 N N 8.658 127.452 118.700 0.157 0.000 2.419 105 N HA 0.590 5.451 4.740 0.203 0.000 0.277 105 N C -0.660 174.967 175.510 0.194 0.000 1.006 105 N CA -1.010 52.142 53.050 0.171 0.000 0.923 105 N CB 2.159 40.706 38.487 0.100 0.000 1.140 105 N HN 0.421 8.869 8.380 0.114 0.000 0.488 106 T N -0.180 114.531 114.554 0.261 0.000 2.865 106 T HA 0.701 5.306 4.350 0.169 -0.153 0.294 106 T C -0.970 173.871 174.700 0.234 0.000 1.119 106 T CA -2.093 60.162 62.100 0.257 0.000 1.007 106 T CB 3.518 72.623 68.868 0.394 0.000 1.225 106 T HN 0.764 9.180 8.240 0.293 0.000 0.515 107 Q N 0.210 120.098 119.800 0.147 0.000 2.372 107 Q HA 0.726 5.208 4.340 -0.030 -0.160 0.273 107 Q C -1.727 174.274 176.000 0.002 0.000 1.078 107 Q CA -0.940 54.866 55.803 0.005 0.000 0.806 107 Q CB 4.941 33.651 28.738 -0.046 0.000 1.332 107 Q HN 0.194 8.538 8.270 0.125 0.000 0.435 108 W N -0.702 120.496 121.300 -0.169 0.000 2.975 108 W HA 1.032 5.621 4.660 -0.396 -0.166 0.342 108 W C -2.909 173.424 176.519 -0.310 0.000 1.168 108 W CA -2.985 54.125 57.345 -0.392 0.000 1.141 108 W CB 3.498 32.477 29.460 -0.801 0.000 1.445 108 W HN 0.781 8.584 8.180 -0.629 0.000 0.560 109 L N -1.102 120.159 121.223 0.063 0.000 2.410 109 L HA 0.854 5.427 4.340 0.016 -0.223 0.270 109 L C -1.874 175.041 176.870 0.075 0.000 0.983 109 L CA -1.283 53.581 54.840 0.039 0.000 0.822 109 L CB 3.355 45.388 42.059 -0.042 0.000 1.285 109 L HN 0.273 8.467 8.230 -0.060 0.000 0.409 110 L N 4.434 125.744 121.223 0.145 0.000 2.342 110 L HA 0.713 5.216 4.340 -0.017 -0.173 0.276 110 L C -1.830 175.060 176.870 0.033 0.000 0.997 110 L CA -1.561 53.313 54.840 0.057 0.000 0.838 110 L CB 3.214 45.311 42.059 0.063 0.000 1.224 110 L HN 0.956 9.183 8.230 0.169 0.105 0.416 111 T N 9.789 124.351 114.554 0.013 0.000 2.824 111 T HA 0.741 5.326 4.350 -0.008 -0.240 0.280 111 T C -0.755 173.958 174.700 0.021 0.000 0.995 111 T CA -0.419 61.683 62.100 0.004 0.000 1.009 111 T CB 1.828 70.693 68.868 -0.005 0.000 0.955 111 T HN 0.950 9.194 8.240 0.007 0.000 0.452 112 S N 6.206 121.909 115.700 0.005 0.000 2.549 112 S HA 0.473 5.124 4.470 0.057 -0.146 0.297 112 S C -0.156 174.452 174.600 0.014 0.000 1.115 112 S CA -0.624 57.588 58.200 0.021 0.000 1.059 112 S CB 2.644 65.839 63.200 -0.007 0.000 1.046 112 S HN 0.109 8.408 8.310 -0.018 0.000 0.506 113 G N 2.560 111.385 108.800 0.041 0.000 2.432 113 G HA2 0.008 3.973 3.960 0.008 0.000 0.257 113 G HA3 0.008 3.984 3.960 0.027 0.000 0.257 113 G C -1.043 173.849 174.900 -0.014 0.000 1.238 113 G CA 0.316 45.426 45.100 0.017 0.000 0.838 113 G HN 0.353 8.694 8.290 0.085 0.000 0.547 114 T N -1.248 113.289 114.554 -0.028 0.000 2.754 114 T HA 0.108 4.431 4.350 -0.045 0.000 0.296 114 T C -1.028 173.654 174.700 -0.030 0.000 1.205 114 T CA -1.499 60.575 62.100 -0.043 0.000 1.009 114 T CB 2.458 71.283 68.868 -0.072 0.000 1.368 114 T HN -0.406 7.821 8.240 -0.021 0.000 0.509 115 T N -2.585 111.954 114.554 -0.026 0.000 2.899 115 T HA 0.163 4.507 4.350 -0.009 0.000 0.284 115 T C 1.121 175.825 174.700 0.006 0.000 1.004 115 T CA -1.253 60.842 62.100 -0.008 0.000 1.043 115 T CB 1.148 70.014 68.868 -0.003 0.000 1.013 115 T HN -0.153 8.066 8.240 -0.034 0.000 0.518 116 E N 2.188 122.400 120.200 0.019 0.000 2.114 116 E HA -0.489 3.881 4.350 0.033 0.000 0.199 116 E C 2.160 178.802 176.600 0.071 0.000 1.008 116 E CA 3.301 59.724 56.400 0.038 0.000 0.810 116 E CB -0.281 29.440 29.700 0.035 0.000 0.739 116 E HN 0.510 8.878 8.360 0.014 0.000 0.456 117 A N -1.668 121.195 122.820 0.071 0.000 1.917 117 A HA -0.218 4.184 4.320 0.137 0.000 0.219 117 A C 1.042 178.740 177.584 0.189 0.000 1.182 117 A CA 2.626 54.735 52.037 0.120 0.000 0.633 117 A CB -0.664 18.387 19.000 0.086 0.000 0.819 117 A HN 0.290 8.454 8.150 0.048 0.015 0.448 118 N N -4.234 114.500 118.700 0.057 0.000 2.203 118 N HA 0.089 4.747 4.740 -0.138 0.000 0.207 118 N C 0.915 176.268 175.510 -0.262 0.000 1.130 118 N CA -0.220 52.755 53.050 -0.126 0.000 0.861 118 N CB 0.358 38.752 38.487 -0.155 0.000 1.005 118 N HN -0.477 7.798 8.380 0.026 0.121 0.507 119 A N 1.575 124.357 122.820 -0.062 0.000 1.978 119 A HA -0.180 4.090 4.320 -0.084 0.000 0.220 119 A C 1.501 179.049 177.584 -0.061 0.000 1.170 119 A CA 3.260 55.267 52.037 -0.049 0.000 0.636 119 A CB -0.535 18.485 19.000 0.033 0.000 0.810 119 A HN -0.420 7.560 8.150 0.036 0.191 0.448 120 W N -5.563 115.735 121.300 -0.004 0.000 2.364 120 W HA -0.244 4.412 4.660 -0.007 0.000 0.281 120 W C -0.139 176.376 176.519 -0.007 0.000 1.219 120 W CA 0.698 58.039 57.345 -0.006 0.000 1.220 120 W CB -0.925 28.530 29.460 -0.007 0.000 1.127 120 W HN -0.068 8.226 8.180 0.224 0.021 0.556 121 K N -1.782 118.090 120.400 -0.880 0.000 2.832 121 K HA 0.377 4.422 4.320 -0.458 0.000 0.211 121 K C 0.208 176.562 176.600 -0.409 0.000 1.112 121 K CA -0.459 55.358 56.287 -0.783 0.000 1.108 121 K CB -0.507 31.161 32.500 -1.387 0.000 0.899 121 K HN -0.648 6.757 8.250 -1.183 0.135 0.464 122 S N -0.856 114.693 115.700 -0.252 0.000 2.501 122 S HA 0.048 4.422 4.470 -0.160 0.000 0.220 122 S C -1.002 173.546 174.600 -0.087 0.000 0.997 122 S CA 1.371 59.482 58.200 -0.147 0.000 0.919 122 S CB 0.781 63.923 63.200 -0.096 0.000 0.778 122 S HN -0.222 7.888 8.310 -0.212 0.073 0.523 123 T N 4.598 119.107 114.554 -0.075 0.000 2.792 123 T HA 0.632 5.204 4.350 -0.024 -0.236 0.280 123 T C -0.729 173.949 174.700 -0.037 0.000 0.990 123 T CA 0.275 62.351 62.100 -0.040 0.000 0.960 123 T CB 1.858 70.707 68.868 -0.031 0.000 0.939 123 T HN -0.720 7.466 8.240 -0.090 0.000 0.439 124 L N 7.982 129.206 121.223 0.002 0.000 2.344 124 L HA 0.376 4.688 4.340 -0.047 0.000 0.272 124 L C -1.705 175.114 176.870 -0.086 0.000 1.035 124 L CA -0.874 53.967 54.840 0.001 0.000 0.807 124 L CB 2.420 44.552 42.059 0.122 0.000 1.237 124 L HN 0.887 9.033 8.230 0.034 0.105 0.442 125 V N 0.330 120.054 119.914 -0.316 0.000 2.876 125 V HA 0.946 4.906 4.120 -0.641 -0.224 0.312 125 V C -1.058 174.376 176.094 -1.099 0.000 1.085 125 V CA -2.541 59.394 62.300 -0.609 0.000 0.945 125 V CB 3.474 35.100 31.823 -0.328 0.000 1.017 125 V HN -0.047 7.985 8.190 -0.263 0.000 0.428 126 G N 4.620 112.371 108.800 -1.749 0.000 2.634 126 G HA2 0.262 3.712 3.960 -0.850 0.000 0.309 126 G HA3 0.262 3.052 3.960 -1.951 0.000 0.309 126 G C -3.321 170.851 174.900 -1.213 0.000 1.299 126 G CA 0.351 44.503 45.100 -1.579 0.000 0.798 126 G HN -0.136 7.138 8.290 -1.694 0.000 0.490 127 H N -3.889 114.887 119.070 -0.491 0.000 2.974 127 H HA 0.500 5.087 4.556 -0.101 -0.091 0.366 127 H C -1.805 173.666 175.328 0.237 0.000 1.155 127 H CA -1.376 54.616 56.048 -0.093 0.000 1.186 127 H CB 3.381 33.091 29.762 -0.087 0.000 1.799 127 H HN 0.039 7.786 8.280 -0.888 0.000 0.541 128 D N 1.749 122.414 120.400 0.442 0.000 2.671 128 D HA 0.472 5.330 4.640 0.176 -0.113 0.232 128 D C -1.513 174.865 176.300 0.129 0.000 1.114 128 D CA -0.527 53.622 54.000 0.247 0.000 0.858 128 D CB 4.442 45.349 40.800 0.177 0.000 1.544 128 D HN 0.043 8.700 8.370 0.479 0.000 0.471 129 T N 3.515 118.048 114.554 -0.035 0.000 2.824 129 T HA 0.716 5.340 4.350 0.168 -0.172 0.282 129 T C -1.231 173.404 174.700 -0.107 0.000 0.993 129 T CA -0.297 61.831 62.100 0.047 0.000 0.967 129 T CB 2.113 71.038 68.868 0.096 0.000 0.960 129 T HN 0.511 9.047 8.240 -0.087 -0.348 0.441 130 F N 5.971 125.996 119.950 0.124 0.000 2.480 130 F HA 0.759 5.588 4.527 0.130 -0.225 0.329 130 F C -0.016 175.911 175.800 0.211 0.000 1.091 130 F CA -1.609 56.470 58.000 0.132 0.000 0.972 130 F CB 3.568 42.584 39.000 0.027 0.000 1.150 130 F HN 0.790 9.317 8.300 0.378 0.000 0.467 131 T N 3.944 118.592 114.554 0.157 0.000 2.829 131 T HA 0.467 5.065 4.350 0.171 -0.145 0.280 131 T C -1.296 173.106 174.700 -0.496 0.000 0.999 131 T CA -0.600 61.423 62.100 -0.128 0.000 0.983 131 T CB 2.643 71.340 68.868 -0.285 0.000 0.968 131 T HN 0.890 9.094 8.240 -0.059 0.000 0.446 132 K N 6.615 126.695 120.400 -0.533 0.000 2.174 132 K HA 0.388 4.134 4.320 -1.188 -0.139 0.275 132 K C -1.051 175.280 176.600 -0.449 0.000 1.015 132 K CA -0.806 54.878 56.287 -1.005 0.000 0.933 132 K CB 1.712 33.330 32.500 -1.471 0.000 1.025 132 K HN -0.218 7.858 8.250 -0.290 0.000 0.463 133 V N 3.566 123.300 119.914 -0.300 0.000 2.495 133 V HA 0.250 4.409 4.120 0.065 0.000 0.298 133 V C -2.345 173.677 176.094 -0.121 0.000 1.031 133 V CA -2.084 60.215 62.300 -0.002 0.000 0.871 133 V CB 1.974 33.925 31.823 0.214 0.000 0.988 133 V HN 0.189 8.117 8.190 -0.436 0.000 0.432 134 K N 0.000 120.353 120.400 -0.079 0.000 2.780 134 K HA 0.000 4.274 4.320 -0.077 0.000 0.191 134 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 134 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 134 K HN 0.000 8.228 8.250 -0.036 0.000 0.543