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 1m2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSQIAICIW VESTAILQDC QRALSADRYQ LQVCESGEML LEYAQTHRDQ DATA SEQUENCE IDCLILVAAN PSFRAVVQQL CFEGVVVPAI VVGDRDSEDP DEPAKEQLYH DATA SEQUENCE SAELHLGIHQ LEQLPYQVDA ALAEFLRLAP VETMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 0.292 121.512 121.223 -0.005 0.000 2.043 2 L HA -0.245 4.092 4.340 -0.005 0.000 0.212 2 L C 0.512 177.372 176.870 -0.017 0.000 1.075 2 L CA 2.137 56.970 54.840 -0.011 0.000 0.752 2 L CB -0.300 41.747 42.059 -0.020 0.000 0.891 2 L HN 0.130 8.357 8.230 -0.005 0.000 0.432 3 S N -4.079 111.610 115.700 -0.018 0.000 4.159 3 S HA -0.449 4.009 4.470 -0.019 0.000 0.538 3 S C -0.068 174.511 174.600 -0.035 0.000 1.759 3 S CA 2.357 60.545 58.200 -0.019 0.000 4.135 3 S CB -0.518 62.678 63.200 -0.005 0.000 0.922 3 S HN -0.066 8.226 8.310 -0.016 0.009 0.455 4 Q N -0.818 118.966 119.800 -0.026 0.000 2.528 4 Q HA 0.154 4.488 4.340 -0.091 -0.048 0.289 4 Q C -1.148 174.839 176.000 -0.021 0.000 1.091 4 Q CA -1.253 54.524 55.803 -0.043 0.000 0.797 4 Q CB 3.564 32.295 28.738 -0.012 0.000 1.466 4 Q HN -0.243 8.022 8.270 -0.009 0.000 0.436 5 I N 0.933 121.488 120.570 -0.025 0.000 2.377 5 I HA 0.314 4.784 4.170 0.052 -0.269 0.293 5 I C -1.500 174.714 176.117 0.161 0.000 0.987 5 I CA -1.757 59.585 61.300 0.070 0.000 1.185 5 I CB 2.796 40.845 38.000 0.080 0.000 1.341 5 I HN 1.209 9.230 8.210 -0.087 0.136 0.455 6 A N 7.253 130.154 122.820 0.136 0.000 2.260 6 A HA 0.307 4.717 4.320 0.150 0.000 0.308 6 A C -1.293 176.380 177.584 0.149 0.000 1.254 6 A CA -1.198 50.929 52.037 0.150 0.000 0.874 6 A CB 0.812 19.900 19.000 0.145 0.000 1.153 6 A HN 0.549 8.985 8.150 0.106 -0.222 0.527 7 I N 2.987 123.625 120.570 0.114 0.000 2.498 7 I HA 0.656 5.047 4.170 0.058 -0.187 0.290 7 I C -1.259 174.825 176.117 -0.053 0.000 1.032 7 I CA -1.072 60.249 61.300 0.036 0.000 1.073 7 I CB 4.297 42.277 38.000 -0.033 0.000 1.251 7 I HN 0.900 9.063 8.210 0.111 0.114 0.426 8 C N 7.681 126.925 119.300 -0.093 0.000 2.301 8 C HA 0.460 4.810 4.460 -0.406 -0.134 0.323 8 C C -1.335 173.568 174.990 -0.145 0.000 1.265 8 C CA -1.754 57.073 59.018 -0.317 0.000 1.503 8 C CB 1.248 28.601 27.740 -0.646 0.000 2.195 8 C HN 0.256 8.484 8.230 -0.003 0.000 0.477 9 I N 8.248 128.746 120.570 -0.120 0.000 2.498 9 I HA 0.439 4.862 4.170 0.015 -0.243 0.301 9 I C -3.071 173.095 176.117 0.082 0.000 0.984 9 I CA -1.971 59.318 61.300 -0.019 0.000 1.204 9 I CB 4.010 41.978 38.000 -0.053 0.000 1.362 9 I HN 0.765 8.878 8.210 -0.162 0.000 0.471 10 W N 8.566 129.807 121.300 -0.098 0.000 2.362 10 W HA 0.404 5.012 4.660 -0.087 0.000 0.316 10 W C -2.658 173.806 176.519 -0.092 0.000 1.024 10 W CA -2.624 54.672 57.345 -0.081 0.000 1.270 10 W CB 0.765 30.201 29.460 -0.040 0.000 1.273 10 W HN 0.321 8.602 8.180 0.168 0.000 0.424 11 V N 7.024 126.962 119.914 0.040 0.000 2.752 11 V HA 0.368 4.203 4.120 -0.475 0.000 0.302 11 V C -1.937 174.120 176.094 -0.063 0.000 1.133 11 V CA -1.664 60.511 62.300 -0.207 0.000 0.919 11 V CB 3.245 34.979 31.823 -0.148 0.000 1.026 11 V HN -0.451 7.901 8.190 0.271 0.000 0.429 12 E N 6.922 127.055 120.200 -0.111 0.000 2.481 12 E HA -0.026 4.357 4.350 0.054 0.000 0.195 12 E C -0.530 176.047 176.600 -0.037 0.000 1.047 12 E CA 1.251 57.643 56.400 -0.013 0.000 0.867 12 E CB 0.535 30.227 29.700 -0.012 0.000 0.858 12 E HN 0.448 8.661 8.360 -0.245 0.000 0.513 13 S N -1.635 114.022 115.700 -0.072 0.000 2.438 13 S HA 0.211 4.654 4.470 -0.044 0.000 0.316 13 S C 0.585 175.155 174.600 -0.050 0.000 1.084 13 S CA -1.756 56.408 58.200 -0.060 0.000 1.107 13 S CB 0.642 63.794 63.200 -0.080 0.000 0.981 13 S HN -0.546 7.639 8.310 -0.109 0.059 0.466 14 T N 10.317 124.851 114.554 -0.034 0.000 2.720 14 T HA -0.383 3.951 4.350 -0.028 0.000 0.268 14 T C 1.155 175.834 174.700 -0.036 0.000 1.037 14 T CA 4.081 66.163 62.100 -0.029 0.000 1.144 14 T CB -0.517 68.339 68.868 -0.020 0.000 0.864 14 T HN 0.702 8.926 8.240 -0.027 0.000 0.444 15 A N 0.958 123.757 122.820 -0.036 0.000 1.892 15 A HA -0.248 4.054 4.320 -0.030 0.000 0.218 15 A C 1.678 179.233 177.584 -0.047 0.000 1.188 15 A CA 2.959 54.975 52.037 -0.036 0.000 0.631 15 A CB -0.946 18.034 19.000 -0.034 0.000 0.822 15 A HN 0.263 8.393 8.150 -0.034 0.000 0.447 16 I N -1.170 119.363 120.570 -0.062 0.000 2.226 16 I HA -0.423 3.701 4.170 -0.075 0.000 0.245 16 I C 1.523 177.593 176.117 -0.078 0.000 1.100 16 I CA 3.528 64.780 61.300 -0.080 0.000 1.374 16 I CB -0.030 37.905 38.000 -0.109 0.000 1.057 16 I HN -0.729 7.443 8.210 -0.062 0.000 0.413 17 L N 0.092 121.273 121.223 -0.069 0.000 2.017 17 L HA -0.444 3.855 4.340 -0.069 0.000 0.208 17 L C 1.908 178.745 176.870 -0.055 0.000 1.073 17 L CA 3.972 58.776 54.840 -0.061 0.000 0.745 17 L CB -1.009 41.024 42.059 -0.044 0.000 0.894 17 L HN 0.326 8.334 8.230 -0.065 0.183 0.432 18 Q N -0.866 118.907 119.800 -0.045 0.000 2.079 18 Q HA -0.407 3.912 4.340 -0.035 0.000 0.200 18 Q C 2.484 178.459 176.000 -0.042 0.000 0.974 18 Q CA 3.715 59.496 55.803 -0.038 0.000 0.840 18 Q CB -0.224 28.497 28.738 -0.028 0.000 0.898 18 Q HN 0.847 8.968 8.270 -0.042 0.124 0.430 19 D N 0.724 121.096 120.400 -0.046 0.000 2.097 19 D HA -0.230 4.388 4.640 -0.038 0.000 0.195 19 D C 2.353 178.616 176.300 -0.062 0.000 0.989 19 D CA 3.457 57.429 54.000 -0.048 0.000 0.827 19 D CB -0.556 40.215 40.800 -0.049 0.000 0.966 19 D HN 0.354 8.584 8.370 -0.047 0.111 0.456 20 C N -0.487 118.768 119.300 -0.075 0.000 2.432 20 C HA -0.469 3.934 4.460 -0.095 0.000 0.277 20 C C 2.128 177.054 174.990 -0.106 0.000 1.249 20 C CA 4.929 63.891 59.018 -0.093 0.000 1.725 20 C CB 0.018 27.699 27.740 -0.098 0.000 2.028 20 C HN 0.327 8.402 8.230 -0.074 0.111 0.477 21 Q N -1.288 118.458 119.800 -0.091 0.000 2.172 21 Q HA -0.313 3.946 4.340 -0.135 0.000 0.200 21 Q C 1.224 177.180 176.000 -0.073 0.000 0.964 21 Q CA 2.575 58.321 55.803 -0.095 0.000 0.855 21 Q CB -0.136 28.563 28.738 -0.065 0.000 0.918 21 Q HN -0.052 8.171 8.270 -0.077 0.000 0.444 22 R N -1.992 118.478 120.500 -0.051 0.000 2.094 22 R HA -0.386 3.945 4.340 -0.015 0.000 0.239 22 R C 2.292 178.577 176.300 -0.026 0.000 1.137 22 R CA 3.003 59.086 56.100 -0.028 0.000 0.943 22 R CB 0.071 30.356 30.300 -0.025 0.000 0.850 22 R HN 0.104 8.143 8.270 -0.052 0.200 0.433 23 A N -2.059 120.734 122.820 -0.045 0.000 1.883 23 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 23 A C 1.489 179.036 177.584 -0.060 0.000 1.186 23 A CA 2.461 54.476 52.037 -0.036 0.000 0.624 23 A CB 0.012 18.979 19.000 -0.055 0.000 0.822 23 A HN -0.625 7.491 8.150 -0.056 0.000 0.444 24 L N -4.126 116.993 121.223 -0.173 0.000 2.480 24 L HA 0.007 4.061 4.340 -0.477 0.000 0.243 24 L C -0.835 175.952 176.870 -0.139 0.000 1.315 24 L CA -0.361 54.231 54.840 -0.412 0.000 1.231 24 L CB -1.916 39.761 42.059 -0.637 0.000 1.444 24 L HN -0.607 7.471 8.230 -0.169 0.051 0.409 25 S N -0.142 115.613 115.700 0.091 0.000 2.539 25 S HA 0.038 4.571 4.470 0.104 0.000 0.221 25 S C -0.472 174.271 174.600 0.239 0.000 0.987 25 S CA 0.041 58.324 58.200 0.139 0.000 0.929 25 S CB 1.442 64.684 63.200 0.070 0.000 0.832 25 S HN -0.470 7.844 8.310 0.103 0.057 0.492 26 A N 2.170 125.234 122.820 0.406 0.000 2.624 26 A HA -0.206 4.177 4.320 0.105 0.000 0.231 26 A C 0.559 178.185 177.584 0.070 0.000 1.034 26 A CA 1.024 53.168 52.037 0.178 0.000 0.754 26 A CB 0.317 19.306 19.000 -0.018 0.000 0.953 26 A HN -0.174 8.266 8.150 0.563 0.048 0.509 27 D N 1.460 121.863 120.400 0.004 0.000 2.354 27 D HA -0.245 4.410 4.640 0.025 0.000 0.216 27 D C 0.690 176.966 176.300 -0.041 0.000 0.970 27 D CA 2.181 56.179 54.000 -0.003 0.000 0.905 27 D CB -0.041 40.751 40.800 -0.013 0.000 0.903 27 D HN 0.385 8.754 8.370 -0.001 0.000 0.508 28 R N -5.909 114.507 120.500 -0.140 0.000 2.515 28 R HA 0.061 4.344 4.340 -0.096 0.000 0.294 28 R C -1.568 174.598 176.300 -0.225 0.000 1.021 28 R CA 0.035 56.023 56.100 -0.188 0.000 1.081 28 R CB -0.237 29.905 30.300 -0.262 0.000 1.263 28 R HN -0.418 7.659 8.270 -0.200 0.072 0.557 29 Y N 1.313 121.618 120.300 0.009 0.000 2.341 29 Y HA 0.570 5.262 4.550 0.009 -0.136 0.337 29 Y C -0.618 175.286 175.900 0.007 0.000 1.014 29 Y CA -1.673 56.431 58.100 0.007 0.000 1.111 29 Y CB 1.619 40.081 38.460 0.003 0.000 1.194 29 Y HN 0.049 8.206 8.280 0.058 0.158 0.462 30 Q N 5.812 125.746 119.800 0.224 0.000 2.560 30 Q HA 0.346 4.743 4.340 0.095 0.000 0.238 30 Q C -1.599 174.448 176.000 0.078 0.000 1.079 30 Q CA -1.733 54.141 55.803 0.118 0.000 0.866 30 Q CB 0.971 29.770 28.738 0.102 0.000 1.153 30 Q HN 0.921 9.362 8.270 0.284 0.000 0.530 31 L N 6.075 127.320 121.223 0.037 0.000 2.319 31 L HA 0.517 5.055 4.340 -0.054 -0.230 0.280 31 L C -0.181 176.648 176.870 -0.068 0.000 1.099 31 L CA -0.758 54.061 54.840 -0.035 0.000 0.828 31 L CB 0.354 42.385 42.059 -0.048 0.000 1.150 31 L HN 0.217 8.479 8.230 0.053 0.000 0.442 32 Q N 5.176 124.884 119.800 -0.153 0.000 2.322 32 Q HA 0.289 4.552 4.340 -0.128 0.000 0.265 32 Q C -2.045 173.826 176.000 -0.215 0.000 0.985 32 Q CA -1.405 54.264 55.803 -0.223 0.000 0.849 32 Q CB 2.219 30.654 28.738 -0.504 0.000 1.274 32 Q HN 0.553 8.714 8.270 -0.182 0.000 0.449 33 V N 6.740 126.577 119.914 -0.128 0.000 2.439 33 V HA 0.206 4.409 4.120 -0.070 -0.126 0.282 33 V C 0.011 176.068 176.094 -0.061 0.000 1.039 33 V CA -1.766 60.489 62.300 -0.076 0.000 0.913 33 V CB 0.803 32.602 31.823 -0.039 0.000 0.983 33 V HN 0.336 8.468 8.190 -0.097 0.000 0.460 34 C N 7.685 126.977 119.300 -0.014 0.000 2.264 34 C HA 0.135 4.569 4.460 -0.043 0.000 0.324 34 C C 0.504 175.551 174.990 0.096 0.000 1.267 34 C CA -1.027 57.987 59.018 -0.007 0.000 1.618 34 C CB 1.336 29.031 27.740 -0.076 0.000 2.278 34 C HN 0.269 8.516 8.230 0.028 0.000 0.499 35 E N 4.535 124.767 120.200 0.054 0.000 2.153 35 E HA -0.235 4.177 4.350 0.103 0.000 0.194 35 E C 0.181 176.877 176.600 0.160 0.000 0.988 35 E CA 2.802 59.257 56.400 0.092 0.000 0.811 35 E CB 0.381 30.106 29.700 0.042 0.000 0.746 35 E HN 0.683 9.052 8.360 0.014 0.000 0.466 36 S N -3.376 112.360 115.700 0.060 0.000 2.837 36 S HA 0.270 4.902 4.470 0.271 0.000 0.314 36 S C 0.652 174.928 174.600 -0.539 0.000 1.098 36 S CA -0.914 57.305 58.200 0.031 0.000 0.903 36 S CB 2.409 65.578 63.200 -0.052 0.000 1.310 36 S HN -0.963 7.312 8.310 -0.025 0.020 0.581 37 G N -0.310 107.993 108.800 -0.828 0.000 2.709 37 G HA2 0.109 2.165 3.960 -3.173 0.000 0.208 37 G HA3 0.109 2.711 3.960 -2.264 0.000 0.208 37 G C 0.210 174.582 174.900 -0.881 0.000 1.129 37 G CA 0.325 44.252 45.100 -1.956 0.000 0.793 37 G HN 0.605 8.684 8.290 -0.351 0.000 0.524 38 E N 0.702 120.613 120.200 -0.482 0.000 2.107 38 E HA -0.336 3.853 4.350 -0.269 0.000 0.191 38 E C 1.785 178.250 176.600 -0.224 0.000 0.982 38 E CA 3.242 59.474 56.400 -0.280 0.000 0.809 38 E CB -0.302 29.292 29.700 -0.176 0.000 0.756 38 E HN -0.061 8.061 8.360 -0.397 0.000 0.459 39 M N -2.741 116.726 119.600 -0.222 0.000 2.159 39 M HA -0.328 4.104 4.480 -0.080 0.000 0.263 39 M C 1.977 178.204 176.300 -0.123 0.000 1.063 39 M CA 3.909 59.129 55.300 -0.133 0.000 1.110 39 M CB -0.544 31.988 32.600 -0.114 0.000 1.374 39 M HN -0.046 8.091 8.290 -0.255 0.000 0.411 40 L N -0.472 120.602 121.223 -0.248 0.000 2.046 40 L HA -0.178 4.100 4.340 -0.103 0.000 0.208 40 L C 1.368 178.216 176.870 -0.037 0.000 1.077 40 L CA 2.651 57.389 54.840 -0.169 0.000 0.747 40 L CB -0.782 41.066 42.059 -0.351 0.000 0.896 40 L HN -0.549 7.334 8.230 -0.415 0.098 0.432 41 L N -1.563 119.593 121.223 -0.113 0.000 2.046 41 L HA -0.526 3.809 4.340 -0.009 0.000 0.208 41 L C 2.176 179.059 176.870 0.023 0.000 1.077 41 L CA 3.514 58.330 54.840 -0.040 0.000 0.747 41 L CB -0.925 41.076 42.059 -0.097 0.000 0.896 41 L HN -0.639 7.372 8.230 -0.221 0.086 0.432 42 E N -0.522 119.685 120.200 0.011 0.000 2.118 42 E HA -0.385 4.284 4.350 0.022 -0.306 0.195 42 E C 2.339 178.992 176.600 0.089 0.000 0.992 42 E CA 2.816 59.238 56.400 0.037 0.000 0.804 42 E CB -0.062 29.650 29.700 0.020 0.000 0.741 42 E HN -0.493 7.849 8.360 -0.030 0.000 0.458 43 Y N -0.412 119.881 120.300 -0.011 0.000 2.163 43 Y HA -0.404 4.154 4.550 0.014 0.000 0.288 43 Y C 0.906 176.850 175.900 0.073 0.000 1.136 43 Y CA 3.268 61.372 58.100 0.007 0.000 1.147 43 Y CB 0.192 38.629 38.460 -0.038 0.000 0.987 43 Y HN -0.656 7.653 8.280 0.205 0.095 0.509 44 A N -2.603 120.330 122.820 0.188 0.000 1.968 44 A HA -0.339 3.995 4.320 0.022 0.000 0.217 44 A C 2.560 180.168 177.584 0.040 0.000 1.169 44 A CA 2.290 54.390 52.037 0.104 0.000 0.638 44 A CB -0.496 18.623 19.000 0.198 0.000 0.812 44 A HN -0.022 8.319 8.150 0.318 0.000 0.446 45 Q N -2.727 117.099 119.800 0.044 0.000 2.376 45 Q HA -0.290 4.072 4.340 0.037 0.000 0.211 45 Q C 0.745 176.740 176.000 -0.009 0.000 0.986 45 Q CA 2.978 58.796 55.803 0.026 0.000 0.886 45 Q CB 0.389 29.143 28.738 0.026 0.000 0.927 45 Q HN 0.488 8.664 8.270 0.063 0.131 0.457 46 T N -8.182 106.359 114.554 -0.022 0.000 3.275 46 T HA 0.200 4.467 4.350 -0.139 0.000 0.298 46 T C 0.313 174.777 174.700 -0.393 0.000 0.988 46 T CA -0.740 61.283 62.100 -0.129 0.000 0.936 46 T CB 0.520 69.358 68.868 -0.050 0.000 1.159 46 T HN -0.676 7.503 8.240 0.002 0.062 0.519 47 H N 0.708 119.663 119.070 -0.192 0.000 3.334 47 H HA 0.309 4.778 4.556 -0.145 0.000 0.256 47 H C -0.063 175.201 175.328 -0.107 0.000 1.162 47 H CA 0.008 55.932 56.048 -0.206 0.000 1.030 47 H CB 1.368 30.856 29.762 -0.457 0.000 2.151 47 H HN 0.039 8.156 8.280 -0.039 0.140 0.742 48 R N 0.587 121.101 120.500 0.024 0.000 2.136 48 R HA -0.493 3.908 4.340 0.101 0.000 0.242 48 R C 0.399 176.735 176.300 0.059 0.000 1.131 48 R CA 4.971 61.112 56.100 0.068 0.000 0.937 48 R CB -0.395 29.946 30.300 0.068 0.000 0.863 48 R HN -0.363 7.902 8.270 -0.007 0.000 0.435 49 D N -3.767 116.654 120.400 0.035 0.000 2.183 49 D HA -0.219 4.449 4.640 0.047 0.000 0.203 49 D C 0.834 177.151 176.300 0.030 0.000 0.969 49 D CA 1.839 55.859 54.000 0.033 0.000 0.842 49 D CB -0.276 40.536 40.800 0.021 0.000 0.957 49 D HN 0.097 8.474 8.370 0.012 0.000 0.484 50 Q N -2.446 117.379 119.800 0.041 0.000 2.224 50 Q HA -0.129 4.251 4.340 0.067 0.000 0.203 50 Q C 0.714 176.774 176.000 0.099 0.000 0.970 50 Q CA 0.910 56.765 55.803 0.088 0.000 0.865 50 Q CB 0.081 28.934 28.738 0.192 0.000 0.922 50 Q HN 0.010 8.179 8.270 0.019 0.112 0.445 51 I N -0.503 120.129 120.570 0.103 0.000 2.556 51 I HA -0.330 3.955 4.170 0.190 0.000 0.284 51 I C -0.172 175.969 176.117 0.041 0.000 1.114 51 I CA -1.411 59.971 61.300 0.135 0.000 1.418 51 I CB -1.232 36.888 38.000 0.199 0.000 1.394 51 I HN 0.143 8.193 8.210 0.094 0.217 0.552 52 D N 4.166 124.597 120.400 0.051 0.000 2.389 52 D HA 0.070 4.672 4.640 -0.064 0.000 0.206 52 D C -0.903 175.380 176.300 -0.028 0.000 1.055 52 D CA 1.068 55.066 54.000 -0.004 0.000 0.856 52 D CB 2.331 43.166 40.800 0.059 0.000 0.957 52 D HN 0.973 9.257 8.370 0.100 0.146 0.509 53 C N -2.935 116.372 119.300 0.012 0.000 3.135 53 C HA 0.174 4.810 4.460 -0.021 -0.189 0.428 53 C C -2.399 172.620 174.990 0.048 0.000 0.972 53 C CA -0.969 58.055 59.018 0.009 0.000 1.218 53 C CB 2.657 30.404 27.740 0.011 0.000 1.595 53 C HN -0.431 7.831 8.230 0.052 0.000 0.576 54 L N 7.436 128.720 121.223 0.101 0.000 2.309 54 L HA 0.639 5.203 4.340 0.090 -0.170 0.282 54 L C -2.224 174.724 176.870 0.130 0.000 1.036 54 L CA -1.483 53.440 54.840 0.138 0.000 0.806 54 L CB 3.154 45.364 42.059 0.251 0.000 1.220 54 L HN -0.006 8.192 8.230 0.118 0.103 0.429 55 I N 4.589 125.205 120.570 0.077 0.000 2.377 55 I HA 0.399 4.738 4.170 0.052 -0.137 0.293 55 I C -1.199 174.955 176.117 0.061 0.000 0.987 55 I CA -0.771 60.555 61.300 0.043 0.000 1.185 55 I CB 1.473 39.456 38.000 -0.029 0.000 1.341 55 I HN 0.193 8.326 8.210 0.051 0.108 0.455 56 L N 4.881 126.113 121.223 0.015 0.000 2.350 56 L HA 0.547 4.846 4.340 -0.068 0.000 0.260 56 L C -1.547 175.062 176.870 -0.436 0.000 1.015 56 L CA -1.318 53.450 54.840 -0.120 0.000 0.821 56 L CB 4.697 46.837 42.059 0.134 0.000 1.370 56 L HN 0.316 8.558 8.230 0.020 0.000 0.416 57 V N -0.698 118.726 119.914 -0.818 0.000 2.349 57 V HA 0.212 4.013 4.120 -0.532 0.000 0.284 57 V C -0.713 174.698 176.094 -1.138 0.000 1.014 57 V CA -0.972 60.867 62.300 -0.768 0.000 0.826 57 V CB 1.117 32.573 31.823 -0.612 0.000 1.009 57 V HN 0.381 7.974 8.190 -0.994 0.000 0.431 58 A N 8.693 130.975 122.820 -0.896 0.000 2.070 58 A HA -0.280 3.464 4.320 -0.960 0.000 0.220 58 A C 0.910 178.296 177.584 -0.330 0.000 1.159 58 A CA 2.901 54.565 52.037 -0.623 0.000 0.656 58 A CB -0.063 18.823 19.000 -0.192 0.000 0.800 58 A HN 0.235 8.020 8.150 -0.610 0.000 0.453 59 A N -4.794 117.822 122.820 -0.341 0.000 2.139 59 A HA -0.235 3.998 4.320 -0.144 0.000 0.221 59 A C 0.286 177.750 177.584 -0.201 0.000 1.159 59 A CA 1.123 53.030 52.037 -0.218 0.000 0.662 59 A CB -0.415 18.452 19.000 -0.223 0.000 0.796 59 A HN 0.216 8.080 8.150 -0.398 0.047 0.463 60 N N -1.081 117.439 118.700 -0.300 0.000 2.503 60 N HA 0.030 4.666 4.740 -0.174 0.000 0.267 60 N C -1.215 174.299 175.510 0.007 0.000 1.214 60 N CA -1.278 51.653 53.050 -0.198 0.000 0.959 60 N CB 0.057 38.280 38.487 -0.440 0.000 1.142 60 N HN -0.698 7.226 8.380 -0.488 0.164 0.455 61 P HA 0.021 4.475 4.420 0.057 0.000 0.209 61 P C 0.669 178.042 177.300 0.122 0.000 1.201 61 P CA 1.499 64.643 63.100 0.073 0.000 0.911 61 P CB 0.648 32.379 31.700 0.052 0.000 0.758 62 S N -0.576 115.213 115.700 0.148 0.000 2.660 62 S HA -0.088 4.430 4.470 0.079 0.000 0.223 62 S C 1.446 176.188 174.600 0.236 0.000 0.963 62 S CA 1.515 59.801 58.200 0.144 0.000 0.932 62 S CB -0.913 62.366 63.200 0.130 0.000 0.775 62 S HN 0.066 8.464 8.310 0.146 0.000 0.531 63 F N 4.365 124.417 119.950 0.169 0.000 2.115 63 F HA -0.400 4.587 4.527 0.767 0.000 0.300 63 F C 0.754 176.669 175.800 0.190 0.000 1.092 63 F CA 2.583 60.735 58.000 0.253 0.000 1.245 63 F CB -0.326 38.589 39.000 -0.142 0.000 0.995 63 F HN -0.225 8.181 8.300 0.346 0.101 0.481 64 R N -1.516 118.659 120.500 -0.542 0.000 2.091 64 R HA -0.418 3.306 4.340 -1.026 0.000 0.238 64 R C 2.138 178.240 176.300 -0.330 0.000 1.136 64 R CA 3.304 59.036 56.100 -0.613 0.000 0.959 64 R CB -1.040 29.102 30.300 -0.264 0.000 0.856 64 R HN -0.136 8.047 8.270 -0.142 0.002 0.437 65 A N 0.034 122.760 122.820 -0.157 0.000 1.902 65 A HA -0.009 4.552 4.320 -0.109 -0.306 0.217 65 A C 2.349 179.854 177.584 -0.131 0.000 1.181 65 A CA 2.727 54.699 52.037 -0.108 0.000 0.623 65 A CB -0.728 18.242 19.000 -0.050 0.000 0.818 65 A HN -0.125 7.859 8.150 -0.093 0.110 0.443 66 V N -0.561 119.297 119.914 -0.094 0.000 2.295 66 V HA -0.466 3.535 4.120 -0.198 0.000 0.246 66 V C 1.996 177.968 176.094 -0.203 0.000 1.049 66 V CA 4.190 66.395 62.300 -0.159 0.000 1.024 66 V CB -0.291 31.425 31.823 -0.179 0.000 0.648 66 V HN -0.339 7.775 8.190 0.004 0.079 0.447 67 V N -0.437 119.305 119.914 -0.286 0.000 2.343 67 V HA -0.541 3.252 4.120 -0.545 0.000 0.247 67 V C 1.769 177.676 176.094 -0.311 0.000 1.051 67 V CA 4.284 66.302 62.300 -0.471 0.000 1.036 67 V CB -0.863 30.559 31.823 -0.668 0.000 0.654 67 V HN 0.163 8.157 8.190 -0.328 0.000 0.451 68 Q N -0.164 119.520 119.800 -0.194 0.000 2.124 68 Q HA -0.494 3.846 4.340 0.002 0.000 0.202 68 Q C 2.060 178.071 176.000 0.018 0.000 0.977 68 Q CA 3.313 59.086 55.803 -0.050 0.000 0.850 68 Q CB -0.638 28.070 28.738 -0.050 0.000 0.901 68 Q HN 0.020 8.068 8.270 -0.230 0.083 0.429 69 Q N 0.672 120.437 119.800 -0.059 0.000 2.096 69 Q HA -0.305 4.018 4.340 -0.030 0.000 0.204 69 Q C 2.355 178.402 176.000 0.077 0.000 0.982 69 Q CA 2.921 58.708 55.803 -0.026 0.000 0.850 69 Q CB -0.561 28.103 28.738 -0.123 0.000 0.901 69 Q HN -0.488 7.601 8.270 -0.122 0.107 0.422 70 L N -0.623 120.601 121.223 0.001 0.000 1.989 70 L HA -0.432 3.959 4.340 0.084 0.000 0.211 70 L C 1.943 178.915 176.870 0.171 0.000 1.071 70 L CA 3.896 58.777 54.840 0.068 0.000 0.749 70 L CB -0.054 41.986 42.059 -0.032 0.000 0.890 70 L HN -0.511 7.582 8.230 -0.095 0.080 0.431 71 C N -2.570 116.845 119.300 0.190 0.000 2.425 71 C HA -0.537 4.066 4.460 0.239 0.000 0.277 71 C C 2.127 177.222 174.990 0.174 0.000 1.280 71 C CA 5.453 64.601 59.018 0.216 0.000 1.744 71 C CB -0.266 27.602 27.740 0.214 0.000 1.989 71 C HN -0.432 7.865 8.230 0.112 0.000 0.491 72 F N 0.517 120.488 119.950 0.035 0.000 2.102 72 F HA -0.376 4.164 4.527 0.022 0.000 0.298 72 F C 1.227 177.040 175.800 0.023 0.000 1.105 72 F CA 3.202 61.214 58.000 0.019 0.000 1.239 72 F CB 0.283 39.281 39.000 -0.003 0.000 0.991 72 F HN 0.168 8.450 8.300 0.309 0.202 0.474 73 E N -3.904 116.478 120.200 0.303 0.000 2.409 73 E HA -0.137 4.313 4.350 0.166 0.000 0.198 73 E C 0.003 176.641 176.600 0.063 0.000 1.024 73 E CA 1.179 57.682 56.400 0.172 0.000 0.861 73 E CB 0.620 30.428 29.700 0.179 0.000 0.788 73 E HN 0.223 8.693 8.360 0.360 0.106 0.521 74 G N -3.465 105.376 108.800 0.069 0.000 2.157 74 G HA2 -0.375 3.679 3.960 0.055 0.000 0.239 74 G HA3 -0.375 3.604 3.960 0.031 0.000 0.239 74 G C -0.582 174.388 174.900 0.118 0.000 0.982 74 G CA 0.126 45.263 45.100 0.063 0.000 0.650 74 G HN -0.773 7.382 8.290 0.103 0.197 0.527 75 V N 2.196 122.199 119.914 0.148 0.000 2.381 75 V HA -0.225 3.989 4.120 0.157 0.000 0.257 75 V C -1.427 174.828 176.094 0.268 0.000 1.057 75 V CA 0.584 62.992 62.300 0.181 0.000 1.013 75 V CB -0.429 31.491 31.823 0.162 0.000 1.069 75 V HN 0.021 8.245 8.190 0.145 0.053 0.484 76 V N 8.248 128.339 119.914 0.294 0.000 2.448 76 V HA 0.118 4.437 4.120 0.332 0.000 0.295 76 V C -1.069 175.329 176.094 0.506 0.000 1.025 76 V CA -1.423 61.124 62.300 0.412 0.000 0.859 76 V CB 1.818 33.874 31.823 0.389 0.000 0.988 76 V HN -0.418 7.930 8.190 0.263 0.000 0.431 77 V N -1.392 118.742 119.914 0.368 0.000 3.188 77 V HA 0.637 4.029 4.120 -1.214 0.000 0.305 77 V C -2.645 173.441 176.094 -0.014 0.000 1.232 77 V CA -4.698 57.445 62.300 -0.262 0.000 1.043 77 V CB 2.848 34.642 31.823 -0.047 0.000 1.068 77 V HN -0.167 8.176 8.190 0.255 0.000 0.439 78 P HA -0.034 4.542 4.420 0.260 0.000 0.262 78 P C -1.885 175.501 177.300 0.143 0.000 1.455 78 P CA 0.348 63.468 63.100 0.033 0.000 1.217 78 P CB -2.421 29.223 31.700 -0.093 0.000 1.625 79 A N 5.096 128.114 122.820 0.329 0.000 2.290 79 A HA 0.683 5.370 4.320 0.263 -0.210 0.310 79 A C -1.187 176.577 177.584 0.299 0.000 1.202 79 A CA -1.824 50.420 52.037 0.346 0.000 0.837 79 A CB 2.532 21.870 19.000 0.564 0.000 1.139 79 A HN 0.178 8.648 8.150 0.546 0.008 0.509 80 I N 3.971 124.658 120.570 0.195 0.000 2.359 80 I HA 0.436 4.943 4.170 0.155 -0.243 0.294 80 I C -1.018 175.197 176.117 0.164 0.000 0.987 80 I CA -0.478 60.907 61.300 0.141 0.000 1.225 80 I CB 1.579 39.594 38.000 0.025 0.000 1.366 80 I HN 0.689 8.994 8.210 0.158 0.000 0.466 81 V N 6.975 127.023 119.914 0.224 0.000 2.532 81 V HA 0.321 4.604 4.120 0.068 -0.123 0.295 81 V C -0.908 175.195 176.094 0.015 0.000 1.041 81 V CA -2.033 60.345 62.300 0.131 0.000 0.926 81 V CB 1.050 33.004 31.823 0.218 0.000 0.992 81 V HN 1.297 9.543 8.190 0.317 0.134 0.457 82 V N 2.355 122.205 119.914 -0.107 0.000 3.096 82 V HA 0.748 5.053 4.120 -0.062 -0.223 0.319 82 V C 0.600 176.604 176.094 -0.151 0.000 1.103 82 V CA -2.762 59.468 62.300 -0.116 0.000 1.016 82 V CB 2.304 34.037 31.823 -0.151 0.000 1.090 82 V HN 0.017 8.093 8.190 -0.190 0.000 0.449 83 G N 0.943 109.679 108.800 -0.106 0.000 2.212 83 G HA2 -0.474 3.445 3.960 -0.068 0.000 0.255 83 G HA3 -0.474 3.403 3.960 -0.139 0.000 0.255 83 G C -1.548 173.306 174.900 -0.077 0.000 1.062 83 G CA 0.168 45.208 45.100 -0.099 0.000 0.815 83 G HN 0.585 8.830 8.290 -0.076 0.000 0.497 84 D N -1.382 118.986 120.400 -0.054 0.000 2.252 84 D HA 0.272 4.869 4.640 -0.073 0.000 0.245 84 D C -0.809 175.491 176.300 0.000 0.000 1.009 84 D CA -1.148 52.819 54.000 -0.055 0.000 0.870 84 D CB 1.848 42.589 40.800 -0.099 0.000 1.251 84 D HN -0.544 7.806 8.370 -0.033 0.000 0.460 85 R N 1.041 121.544 120.500 0.004 0.000 2.892 85 R HA 0.197 4.560 4.340 0.039 0.000 0.265 85 R C -0.551 175.771 176.300 0.038 0.000 1.025 85 R CA -0.667 55.449 56.100 0.026 0.000 0.982 85 R CB 1.637 31.945 30.300 0.013 0.000 1.185 85 R HN 0.135 8.399 8.270 -0.011 0.000 0.484 86 D N 0.054 120.480 120.400 0.043 0.000 2.336 86 D HA 0.107 4.781 4.640 0.057 0.000 0.228 86 D C 0.024 176.345 176.300 0.034 0.000 1.120 86 D CA -0.141 53.887 54.000 0.047 0.000 0.839 86 D CB -0.198 40.632 40.800 0.049 0.000 0.932 86 D HN 0.287 8.681 8.370 0.040 0.000 0.509 87 S N 0.130 115.846 115.700 0.026 0.000 2.498 87 S HA 0.004 4.485 4.470 0.018 0.000 0.281 87 S C 0.565 175.178 174.600 0.023 0.000 1.265 87 S CA 1.114 59.326 58.200 0.020 0.000 1.071 87 S CB 0.670 63.879 63.200 0.014 0.000 0.894 87 S HN -0.271 7.957 8.310 0.025 0.096 0.491 88 E N 4.064 124.277 120.200 0.022 0.000 2.502 88 E HA -0.060 4.307 4.350 0.027 0.000 0.194 88 E C -0.651 175.961 176.600 0.019 0.000 1.062 88 E CA 0.079 56.493 56.400 0.023 0.000 0.867 88 E CB 0.208 29.921 29.700 0.021 0.000 0.888 88 E HN 0.234 8.606 8.360 0.019 0.000 0.510 89 D N 1.784 122.194 120.400 0.016 0.000 2.414 89 D HA 0.068 4.716 4.640 0.013 0.000 0.242 89 D C 0.559 176.868 176.300 0.015 0.000 1.129 89 D CA -1.890 52.118 54.000 0.013 0.000 0.885 89 D CB 1.182 41.989 40.800 0.010 0.000 1.198 89 D HN -0.346 7.958 8.370 0.015 0.076 0.437 90 P HA 0.075 4.506 4.420 0.017 0.000 0.233 90 P C -0.254 177.054 177.300 0.013 0.000 1.167 90 P CA 0.817 63.926 63.100 0.015 0.000 0.770 90 P CB 0.269 31.977 31.700 0.014 0.000 0.837 91 D N 0.045 120.452 120.400 0.011 0.000 2.149 91 D HA -0.153 4.492 4.640 0.009 0.000 0.198 91 D C 0.135 176.440 176.300 0.010 0.000 0.990 91 D CA 2.138 56.144 54.000 0.009 0.000 0.839 91 D CB 0.115 40.919 40.800 0.007 0.000 0.948 91 D HN 0.432 9.217 8.370 0.010 -0.408 0.460 92 E N -1.590 118.617 120.200 0.011 0.000 2.256 92 E HA 0.437 4.794 4.350 0.011 0.000 0.243 92 E C -1.754 174.855 176.600 0.015 0.000 0.925 92 E CA -2.727 53.680 56.400 0.011 0.000 0.748 92 E CB 0.797 30.502 29.700 0.008 0.000 1.206 92 E HN -0.654 7.700 8.360 0.011 0.013 0.428 93 P HA 0.009 4.444 4.420 0.025 0.000 0.235 93 P C -1.461 175.854 177.300 0.025 0.000 1.720 93 P CA -0.280 62.834 63.100 0.023 0.000 1.003 93 P CB -1.770 29.944 31.700 0.023 0.000 1.968 94 A N 2.586 125.417 122.820 0.018 0.000 3.037 94 A HA 0.020 4.343 4.320 0.006 0.000 0.272 94 A C -1.087 176.504 177.584 0.011 0.000 1.723 94 A CA -0.295 51.743 52.037 0.003 0.000 1.413 94 A CB -1.142 17.849 19.000 -0.015 0.000 1.112 94 A HN 0.329 8.417 8.150 0.018 0.073 0.606 95 K N 1.061 121.486 120.400 0.041 0.000 2.502 95 K HA 0.152 4.538 4.320 0.109 0.000 0.252 95 K C 0.978 177.658 176.600 0.133 0.000 1.043 95 K CA -1.713 54.627 56.287 0.089 0.000 0.999 95 K CB 1.276 33.825 32.500 0.080 0.000 1.343 95 K HN -0.549 7.680 8.250 0.041 0.046 0.513 96 E N -0.913 119.410 120.200 0.205 0.000 2.516 96 E HA -0.226 4.599 4.350 0.415 -0.226 0.199 96 E C 1.731 178.460 176.600 0.215 0.000 1.069 96 E CA 1.912 58.480 56.400 0.279 0.000 0.876 96 E CB -0.068 29.769 29.700 0.228 0.000 0.843 96 E HN 0.406 8.873 8.360 0.179 0.000 0.530 97 Q N -2.868 117.018 119.800 0.143 0.000 2.439 97 Q HA -0.254 4.155 4.340 0.115 0.000 0.211 97 Q C 0.679 176.738 176.000 0.098 0.000 0.978 97 Q CA 1.892 57.760 55.803 0.109 0.000 0.897 97 Q CB -1.105 27.675 28.738 0.070 0.000 0.956 97 Q HN 0.150 8.396 8.270 0.123 0.098 0.483 98 L N -1.634 119.663 121.223 0.122 0.000 2.083 98 L HA -0.310 3.979 4.340 -0.085 0.000 0.209 98 L C 0.290 177.216 176.870 0.094 0.000 1.083 98 L CA 2.219 57.091 54.840 0.054 0.000 0.752 98 L CB 0.432 42.612 42.059 0.202 0.000 0.899 98 L HN -0.770 7.477 8.230 0.154 0.076 0.433 99 Y N -4.597 115.749 120.300 0.077 0.000 3.221 99 Y HA 0.117 4.636 4.550 -0.051 0.000 0.267 99 Y C -1.837 174.157 175.900 0.156 0.000 2.095 99 Y CA -2.110 56.006 58.100 0.026 0.000 1.020 99 Y CB 1.460 39.916 38.460 -0.005 0.000 1.887 99 Y HN -0.601 8.010 8.280 0.350 -0.122 0.454 100 H N -4.117 114.986 119.070 0.055 0.000 2.548 100 H HA 0.121 4.837 4.556 0.043 -0.135 0.366 100 H C 1.210 176.526 175.328 -0.019 0.000 1.433 100 H CA -2.728 53.291 56.048 -0.049 0.000 1.443 100 H CB 0.578 30.200 29.762 -0.233 0.000 1.594 100 H HN 0.081 7.600 8.280 -1.270 0.000 0.608 101 S N -0.021 115.709 115.700 0.050 0.000 2.515 101 S HA -0.237 4.383 4.470 0.046 -0.124 0.231 101 S C 0.548 175.029 174.600 -0.198 0.000 0.987 101 S CA 1.305 59.483 58.200 -0.037 0.000 0.936 101 S CB -0.108 63.060 63.200 -0.053 0.000 0.766 101 S HN 0.286 8.621 8.310 0.042 0.000 0.528 102 A N -0.811 121.688 122.820 -0.535 0.000 2.123 102 A HA 0.023 4.156 4.320 -0.312 0.000 0.214 102 A C -0.864 176.479 177.584 -0.403 0.000 1.152 102 A CA -0.078 51.633 52.037 -0.543 0.000 0.728 102 A CB 0.389 18.961 19.000 -0.714 0.000 0.814 102 A HN -0.310 7.319 8.150 -0.775 0.055 0.464 103 E N -1.114 118.907 120.200 -0.299 0.000 2.467 103 E HA -0.110 4.688 4.350 0.394 -0.211 0.264 103 E C -0.563 176.057 176.600 0.034 0.000 1.020 103 E CA 0.295 56.847 56.400 0.252 0.000 0.945 103 E CB 0.213 30.249 29.700 0.560 0.000 0.942 103 E HN -0.702 7.368 8.360 -0.424 0.035 0.449 104 L N 2.776 124.036 121.223 0.063 0.000 2.322 104 L HA 0.377 4.534 4.340 -0.304 0.000 0.269 104 L C -0.944 175.985 176.870 0.097 0.000 1.012 104 L CA -1.351 53.430 54.840 -0.098 0.000 0.815 104 L CB 4.290 46.307 42.059 -0.070 0.000 1.295 104 L HN 0.507 8.726 8.230 0.162 0.109 0.438 105 H N 0.108 119.198 119.070 0.033 0.000 2.492 105 H HA 0.758 5.519 4.556 0.040 -0.182 0.345 105 H C -0.921 174.405 175.328 -0.004 0.000 1.136 105 H CA -1.349 54.717 56.048 0.030 0.000 1.202 105 H CB 2.543 32.332 29.762 0.046 0.000 1.524 105 H HN 0.023 8.192 8.280 -0.185 0.000 0.506 106 L N 2.004 123.292 121.223 0.109 0.000 2.362 106 L HA 0.325 4.677 4.340 0.020 0.000 0.271 106 L C -1.750 175.122 176.870 0.003 0.000 1.002 106 L CA -1.917 52.935 54.840 0.020 0.000 0.818 106 L CB 4.341 46.382 42.059 -0.031 0.000 1.298 106 L HN 0.938 9.134 8.230 0.105 0.097 0.420 107 G N 3.018 111.804 108.800 -0.023 0.000 2.442 107 G HA2 0.046 4.032 3.960 0.043 0.000 0.249 107 G HA3 0.046 3.971 3.960 -0.059 0.000 0.249 107 G C 1.476 176.344 174.900 -0.054 0.000 1.263 107 G CA -0.403 44.685 45.100 -0.020 0.000 0.846 107 G HN 0.419 8.688 8.290 -0.034 0.000 0.555 108 I N 1.635 122.221 120.570 0.028 0.000 2.208 108 I HA -0.434 3.714 4.170 -0.038 0.000 0.245 108 I C 0.761 176.893 176.117 0.025 0.000 1.097 108 I CA 2.784 64.089 61.300 0.010 0.000 1.363 108 I CB 0.030 38.051 38.000 0.034 0.000 1.051 108 I HN 0.267 8.524 8.210 0.079 0.000 0.413 109 H N -7.253 111.807 119.070 -0.018 0.000 2.533 109 H HA -0.021 4.524 4.556 -0.017 0.000 0.271 109 H C -0.451 174.877 175.328 -0.001 0.000 1.000 109 H CA -0.102 55.940 56.048 -0.011 0.000 1.149 109 H CB -0.960 28.797 29.762 -0.008 0.000 1.375 109 H HN 0.017 8.491 8.280 0.337 0.008 0.582 110 Q N -0.977 118.499 119.800 -0.540 0.000 2.201 110 Q HA 0.229 4.448 4.340 -0.402 -0.120 0.236 110 Q C -1.406 174.495 176.000 -0.166 0.000 0.857 110 Q CA -1.372 54.185 55.803 -0.410 0.000 1.025 110 Q CB 0.478 28.972 28.738 -0.406 0.000 1.124 110 Q HN -0.363 7.454 8.270 -0.374 0.230 0.473 111 L N 0.430 121.582 121.223 -0.119 0.000 2.678 111 L HA -0.282 4.011 4.340 -0.079 0.000 0.276 111 L C -0.249 176.590 176.870 -0.051 0.000 1.142 111 L CA 1.956 56.751 54.840 -0.076 0.000 0.961 111 L CB -1.744 40.277 42.059 -0.063 0.000 1.291 111 L HN -0.399 7.681 8.230 -0.120 0.079 0.476 112 E N -1.714 118.465 120.200 -0.036 0.000 1.175 112 E HA -0.050 4.295 4.350 -0.008 0.000 0.203 112 E C -0.043 176.584 176.600 0.046 0.000 0.916 112 E CA 0.162 56.562 56.400 -0.001 0.000 0.885 112 E CB 0.001 29.704 29.700 0.004 0.000 4.771 112 E HN -0.064 8.269 8.360 -0.045 0.000 0.605 113 Q N -0.521 119.315 119.800 0.060 0.000 2.444 113 Q HA -0.095 4.503 4.340 0.431 0.000 0.206 113 Q C 1.612 177.557 176.000 -0.092 0.000 0.948 113 Q CA 1.959 57.868 55.803 0.178 0.000 0.946 113 Q CB 0.164 29.039 28.738 0.227 0.000 1.027 113 Q HN -0.571 7.708 8.270 0.015 0.000 0.513 114 L N 0.095 121.259 121.223 -0.099 0.000 2.043 114 L HA -0.348 3.880 4.340 -0.187 0.000 0.212 114 L C -0.081 176.696 176.870 -0.155 0.000 1.075 114 L CA 6.250 60.994 54.840 -0.159 0.000 0.752 114 L CB -2.920 39.049 42.059 -0.150 0.000 0.891 114 L HN 0.352 8.472 8.230 -0.063 0.072 0.432 115 P HA -0.146 4.298 4.420 0.040 0.000 0.213 115 P C 1.412 178.778 177.300 0.110 0.000 1.170 115 P CA 2.669 65.807 63.100 0.064 0.000 0.893 115 P CB -0.559 31.238 31.700 0.161 0.000 0.784 116 Y N -1.347 118.985 120.300 0.053 0.000 2.224 116 Y HA -0.345 4.238 4.550 0.054 0.000 0.289 116 Y C 1.739 177.661 175.900 0.036 0.000 1.146 116 Y CA 2.181 60.307 58.100 0.044 0.000 1.182 116 Y CB -1.282 37.193 38.460 0.025 0.000 0.983 116 Y HN -0.072 8.357 8.280 0.248 0.000 0.524 117 Q N -0.963 118.296 119.800 -0.902 0.000 2.079 117 Q HA -0.319 3.438 4.340 -0.972 0.000 0.200 117 Q C 2.574 178.411 176.000 -0.272 0.000 0.974 117 Q CA 2.962 58.305 55.803 -0.767 0.000 0.840 117 Q CB -0.566 27.810 28.738 -0.603 0.000 0.898 117 Q HN 0.832 8.488 8.270 -0.688 0.201 0.430 118 V N 2.732 122.556 119.914 -0.150 0.000 2.295 118 V HA -0.410 3.686 4.120 -0.040 0.000 0.246 118 V C 2.280 178.392 176.094 0.031 0.000 1.049 118 V CA 4.484 66.767 62.300 -0.028 0.000 1.024 118 V CB -0.272 31.565 31.823 0.023 0.000 0.648 118 V HN 0.841 8.708 8.190 -0.165 0.223 0.447 119 D N -0.562 119.878 120.400 0.067 0.000 2.117 119 D HA -0.324 4.367 4.640 0.085 0.000 0.197 119 D C 2.313 178.650 176.300 0.061 0.000 0.987 119 D CA 3.542 57.592 54.000 0.084 0.000 0.829 119 D CB -0.697 40.173 40.800 0.118 0.000 0.961 119 D HN 0.053 8.469 8.370 0.076 0.000 0.460 120 A N -0.817 122.026 122.820 0.039 0.000 1.897 120 A HA -0.132 4.227 4.320 0.065 0.000 0.215 120 A C 1.905 179.495 177.584 0.010 0.000 1.181 120 A CA 2.946 55.005 52.037 0.036 0.000 0.620 120 A CB -0.632 18.384 19.000 0.026 0.000 0.821 120 A HN -0.158 7.916 8.150 0.007 0.080 0.443 121 A N -0.439 122.369 122.820 -0.020 0.000 1.940 121 A HA -0.288 4.030 4.320 -0.004 0.000 0.219 121 A C 2.093 179.711 177.584 0.058 0.000 1.176 121 A CA 2.937 54.977 52.037 0.005 0.000 0.631 121 A CB -0.537 18.459 19.000 -0.008 0.000 0.814 121 A HN 0.743 8.723 8.150 -0.058 0.135 0.446 122 L N -1.586 119.668 121.223 0.050 0.000 1.994 122 L HA -0.450 3.922 4.340 0.053 0.000 0.208 122 L C 2.391 179.331 176.870 0.116 0.000 1.071 122 L CA 3.325 58.208 54.840 0.072 0.000 0.745 122 L CB -0.361 41.728 42.059 0.051 0.000 0.892 122 L HN 0.206 8.444 8.230 0.035 0.013 0.431 123 A N -1.780 121.087 122.820 0.078 0.000 1.902 123 A HA -0.396 3.965 4.320 0.069 0.000 0.217 123 A C 1.999 179.616 177.584 0.056 0.000 1.181 123 A CA 3.202 55.278 52.037 0.065 0.000 0.623 123 A CB -1.003 18.026 19.000 0.048 0.000 0.818 123 A HN -0.475 7.713 8.150 0.063 0.000 0.443 124 E N -0.531 119.695 120.200 0.044 0.000 2.110 124 E HA -0.316 4.021 4.350 -0.022 0.000 0.193 124 E C 2.014 178.610 176.600 -0.007 0.000 0.988 124 E CA 2.535 58.935 56.400 -0.000 0.000 0.804 124 E CB -0.239 29.448 29.700 -0.021 0.000 0.745 124 E HN 0.015 8.402 8.360 0.045 0.000 0.458 125 F N -0.101 119.788 119.950 -0.101 0.000 2.171 125 F HA -0.339 4.073 4.527 -0.191 0.000 0.300 125 F C 1.231 176.988 175.800 -0.071 0.000 1.090 125 F CA 3.644 61.575 58.000 -0.116 0.000 1.293 125 F CB 0.308 39.266 39.000 -0.070 0.000 1.013 125 F HN -0.244 8.091 8.300 0.214 0.094 0.486 126 L N -2.752 118.542 121.223 0.118 0.000 2.044 126 L HA -0.428 3.936 4.340 0.040 0.000 0.205 126 L C 2.760 179.591 176.870 -0.065 0.000 1.075 126 L CA 3.046 57.908 54.840 0.037 0.000 0.747 126 L CB -0.454 41.660 42.059 0.091 0.000 0.903 126 L HN -0.419 7.846 8.230 0.198 0.083 0.435 127 R N -1.881 118.589 120.500 -0.050 0.000 2.120 127 R HA -0.282 4.029 4.340 -0.048 0.000 0.234 127 R C 1.755 177.988 176.300 -0.111 0.000 1.123 127 R CA 2.965 59.027 56.100 -0.064 0.000 0.975 127 R CB 0.018 30.292 30.300 -0.043 0.000 0.866 127 R HN -0.236 8.024 8.270 -0.017 0.000 0.446 128 L N -4.017 117.103 121.223 -0.172 0.000 2.591 128 L HA -0.017 4.230 4.340 -0.157 0.000 0.228 128 L C -1.285 175.416 176.870 -0.282 0.000 1.133 128 L CA -0.351 54.360 54.840 -0.216 0.000 0.880 128 L CB -0.141 41.761 42.059 -0.261 0.000 1.033 128 L HN -0.384 7.725 8.230 -0.177 0.015 0.450 129 A N -0.248 122.380 122.820 -0.320 0.000 2.440 129 A HA 0.095 4.299 4.320 -0.418 -0.135 0.251 129 A C -2.031 175.450 177.584 -0.171 0.000 1.089 129 A CA -1.987 49.856 52.037 -0.323 0.000 0.779 129 A CB -0.442 18.379 19.000 -0.299 0.000 1.022 129 A HN -0.681 7.098 8.150 -0.279 0.204 0.492 130 P HA 0.030 4.327 4.420 -0.205 0.000 0.276 130 P C -1.396 175.785 177.300 -0.199 0.000 1.253 130 P CA -0.739 62.262 63.100 -0.165 0.000 0.766 130 P CB 0.326 31.973 31.700 -0.089 0.000 0.845 131 V N 5.129 124.860 119.914 -0.306 0.000 3.139 131 V HA -0.137 3.964 4.120 -0.257 -0.135 0.307 131 V C 0.755 176.786 176.094 -0.105 0.000 1.095 131 V CA 0.172 62.315 62.300 -0.261 0.000 1.160 131 V CB 0.835 32.421 31.823 -0.394 0.000 1.003 131 V HN -0.001 7.930 8.190 -0.431 0.000 0.489 132 E N 4.668 124.833 120.200 -0.059 0.000 1.986 132 E HA 0.184 4.530 4.350 -0.006 0.000 0.264 132 E C -0.461 176.177 176.600 0.063 0.000 1.023 132 E CA -1.044 55.356 56.400 -0.001 0.000 0.834 132 E CB -0.407 29.290 29.700 -0.006 0.000 1.111 132 E HN 0.232 8.542 8.360 -0.084 0.000 0.417 133 T N 2.717 117.323 114.554 0.087 0.000 3.781 133 T HA 0.028 4.498 4.350 0.200 0.000 0.286 133 T C -0.435 174.337 174.700 0.120 0.000 1.277 133 T CA -0.078 62.111 62.100 0.148 0.000 1.136 133 T CB -1.656 67.310 68.868 0.165 0.000 1.202 133 T HN 0.245 8.521 8.240 0.060 0.000 0.884 134 M N 1.524 121.189 119.600 0.108 0.000 2.267 134 M HA -0.295 4.222 4.480 0.063 0.000 0.263 134 M C 0.148 176.504 176.300 0.093 0.000 1.063 134 M CA 2.097 57.447 55.300 0.083 0.000 1.090 134 M CB -0.046 32.599 32.600 0.074 0.000 1.392 134 M HN -0.302 8.022 8.290 0.115 0.035 0.422 135 A N 0.000 122.890 122.820 0.117 0.000 2.254 135 A HA 0.000 4.372 4.320 0.086 0.000 0.244 135 A CA 0.000 52.092 52.037 0.092 0.000 0.836 135 A CB 0.000 19.071 19.000 0.118 0.000 0.831 135 A HN 0.000 8.216 8.150 0.150 0.024 0.486