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 1krw_2_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGIVWVVD DDSSIRWVLE RALAGAGLTC TTFENGNEVL AALASKTPDV DATA SEQUENCE LLSDIRMPGM DGLALLKQIK QRHPMLPVII MTAHSDLDAA VSAYQQGAFD DATA SEQUENCE YLPKPFDIDE AVALVERAIS HYQE 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 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 Q N -0.340 119.450 119.800 -0.017 0.000 2.404 2 Q HA 0.212 4.539 4.340 -0.021 0.000 0.262 2 Q C 0.047 176.034 176.000 -0.021 0.000 0.846 2 Q CA 0.361 56.153 55.803 -0.018 0.000 0.978 2 Q CB 1.508 30.239 28.738 -0.012 0.000 1.156 2 Q HN -0.313 7.948 8.270 -0.015 0.000 0.548 3 R N -2.324 118.166 120.500 -0.016 0.000 3.769 3 R HA -0.251 4.083 4.340 -0.009 0.000 0.443 3 R C -0.762 175.528 176.300 -0.016 0.000 0.647 3 R CA 0.559 56.651 56.100 -0.014 0.000 1.563 3 R CB -0.986 29.304 30.300 -0.016 0.000 2.174 3 R HN -0.069 8.192 8.270 -0.014 0.000 0.403 4 G N -2.226 106.560 108.800 -0.023 0.000 2.342 4 G HA2 -0.342 3.655 3.960 -0.032 0.000 0.267 4 G HA3 -0.342 3.605 3.960 -0.021 0.000 0.267 4 G C -1.441 173.442 174.900 -0.028 0.000 0.922 4 G CA 0.334 45.418 45.100 -0.027 0.000 1.342 4 G HN 0.032 8.174 8.290 -0.022 0.135 0.430 5 I N 3.812 124.345 120.570 -0.063 0.000 2.354 5 I HA 0.189 4.367 4.170 0.014 0.000 0.286 5 I C -1.164 174.895 176.117 -0.098 0.000 1.007 5 I CA -0.842 60.416 61.300 -0.071 0.000 1.167 5 I CB 1.097 38.990 38.000 -0.178 0.000 1.320 5 I HN 0.153 8.660 8.210 -0.083 -0.346 0.458 6 V N 6.784 126.725 119.914 0.046 0.000 2.370 6 V HA 0.412 4.658 4.120 -0.017 -0.137 0.283 6 V C -2.017 174.296 176.094 0.365 0.000 1.023 6 V CA -2.312 60.038 62.300 0.083 0.000 0.857 6 V CB 2.347 34.191 31.823 0.036 0.000 0.985 6 V HN 0.520 8.664 8.190 0.096 0.104 0.443 7 W N 7.886 129.185 121.300 -0.000 0.000 2.529 7 W HA 0.544 5.446 4.660 0.160 -0.146 0.321 7 W C -1.367 175.180 176.519 0.045 0.000 1.047 7 W CA -3.127 54.266 57.345 0.080 0.000 1.216 7 W CB 2.408 31.902 29.460 0.058 0.000 1.357 7 W HN -0.107 8.190 8.180 0.195 0.000 0.489 8 V N 2.226 122.321 119.914 0.302 0.000 2.667 8 V HA 0.824 5.202 4.120 0.136 -0.176 0.308 8 V C -0.628 175.600 176.094 0.223 0.000 1.048 8 V CA -2.713 59.702 62.300 0.192 0.000 0.928 8 V CB 2.052 33.963 31.823 0.147 0.000 1.004 8 V HN 1.260 9.538 8.190 0.333 0.112 0.444 9 V N 3.947 123.934 119.914 0.122 0.000 2.419 9 V HA 0.496 4.743 4.120 0.212 0.000 0.287 9 V C -1.902 174.247 176.094 0.091 0.000 1.017 9 V CA -1.806 60.556 62.300 0.103 0.000 0.844 9 V CB -0.100 31.706 31.823 -0.029 0.000 1.011 9 V HN 1.045 9.195 8.190 0.094 0.097 0.429 10 D N 4.857 125.322 120.400 0.109 0.000 3.376 10 D HA 0.329 5.293 4.640 0.054 -0.291 0.344 10 D C -1.765 174.578 176.300 0.071 0.000 1.428 10 D CA -2.026 52.021 54.000 0.079 0.000 0.949 10 D CB 2.884 43.742 40.800 0.098 0.000 1.451 10 D HN -0.562 7.892 8.370 0.141 0.000 0.578 11 D N -0.505 119.930 120.400 0.059 0.000 2.379 11 D HA -0.152 4.512 4.640 0.040 0.000 0.243 11 D C 0.336 176.665 176.300 0.048 0.000 1.088 11 D CA 1.449 55.478 54.000 0.047 0.000 0.925 11 D CB -0.173 40.651 40.800 0.040 0.000 0.888 11 D HN 0.232 8.637 8.370 0.059 0.000 0.529 12 D N -5.086 115.349 120.400 0.059 0.000 3.347 12 D HA -0.497 4.174 4.640 0.052 0.000 0.234 12 D C 0.633 176.966 176.300 0.054 0.000 1.753 12 D CA 1.094 55.121 54.000 0.045 0.000 1.103 12 D CB -0.676 40.130 40.800 0.010 0.000 0.762 12 D HN -0.650 7.632 8.370 0.074 0.132 0.910 13 S N -1.490 114.236 115.700 0.043 0.000 4.155 13 S HA -0.612 3.893 4.470 0.058 0.000 0.538 13 S C 1.747 176.409 174.600 0.103 0.000 1.284 13 S CA 2.959 61.193 58.200 0.057 0.000 3.676 13 S CB -0.526 62.690 63.200 0.027 0.000 1.966 13 S HN 0.360 8.682 8.310 0.021 0.000 0.455 14 S N 1.783 117.533 115.700 0.085 0.000 2.365 14 S HA -0.214 4.326 4.470 0.116 0.000 0.221 14 S C 2.204 176.903 174.600 0.165 0.000 1.037 14 S CA 3.077 61.345 58.200 0.114 0.000 1.060 14 S CB -0.424 62.823 63.200 0.079 0.000 0.974 14 S HN -0.246 8.098 8.310 0.058 0.000 0.427 15 I N -1.429 119.222 120.570 0.135 0.000 2.567 15 I HA -0.274 3.990 4.170 0.157 0.000 0.257 15 I C 1.537 177.729 176.117 0.125 0.000 1.184 15 I CA 2.041 63.427 61.300 0.143 0.000 1.451 15 I CB -1.359 36.728 38.000 0.145 0.000 1.089 15 I HN -0.320 7.957 8.210 0.111 0.000 0.441 16 R N 1.103 121.675 120.500 0.120 0.000 2.055 16 R HA -0.274 4.102 4.340 0.060 0.000 0.228 16 R C 1.747 178.115 176.300 0.114 0.000 1.143 16 R CA 3.631 59.785 56.100 0.091 0.000 0.945 16 R CB -0.034 30.305 30.300 0.065 0.000 0.841 16 R HN -0.829 7.267 8.270 0.120 0.246 0.429 17 W N 0.487 121.785 121.300 -0.003 0.000 2.358 17 W HA -0.202 4.732 4.660 -0.010 -0.281 0.303 17 W C 2.189 178.708 176.519 -0.000 0.000 1.208 17 W CA 3.861 61.203 57.345 -0.005 0.000 1.274 17 W CB 0.124 29.582 29.460 -0.005 0.000 1.138 17 W HN 0.554 8.820 8.180 0.319 0.106 0.515 18 V N -1.761 118.281 119.914 0.212 0.000 2.358 18 V HA -0.473 3.611 4.120 -0.059 0.000 0.246 18 V C 2.208 178.234 176.094 -0.113 0.000 1.047 18 V CA 3.768 66.095 62.300 0.045 0.000 1.035 18 V CB -0.717 31.203 31.823 0.163 0.000 0.658 18 V HN -0.325 8.069 8.190 0.341 0.000 0.452 19 L N -2.981 118.211 121.223 -0.052 0.000 2.270 19 L HA -0.224 4.065 4.340 -0.086 0.000 0.210 19 L C 2.065 178.875 176.870 -0.100 0.000 1.104 19 L CA 2.068 56.868 54.840 -0.067 0.000 0.804 19 L CB -0.325 41.728 42.059 -0.009 0.000 0.937 19 L HN -0.577 7.662 8.230 0.015 0.000 0.450 20 E N 0.228 120.352 120.200 -0.127 0.000 2.015 20 E HA -0.350 3.953 4.350 -0.078 0.000 0.191 20 E C 2.353 178.833 176.600 -0.200 0.000 0.991 20 E CA 2.866 59.184 56.400 -0.136 0.000 0.802 20 E CB -0.565 29.061 29.700 -0.122 0.000 0.759 20 E HN 0.453 8.645 8.360 -0.115 0.099 0.447 21 R N -1.141 119.145 120.500 -0.357 0.000 2.066 21 R HA -0.257 3.922 4.340 -0.268 0.000 0.232 21 R C 2.302 178.446 176.300 -0.260 0.000 1.131 21 R CA 2.727 58.606 56.100 -0.368 0.000 0.955 21 R CB -0.385 29.530 30.300 -0.642 0.000 0.851 21 R HN -0.619 7.358 8.270 -0.488 0.000 0.432 22 A N -0.509 122.154 122.820 -0.262 0.000 1.849 22 A HA -0.225 3.997 4.320 -0.163 0.000 0.217 22 A C 2.386 179.897 177.584 -0.122 0.000 1.202 22 A CA 2.864 54.797 52.037 -0.172 0.000 0.629 22 A CB -0.948 17.961 19.000 -0.151 0.000 0.834 22 A HN -0.603 7.351 8.150 -0.327 0.000 0.447 23 L N -2.537 118.621 121.223 -0.109 0.000 2.191 23 L HA -0.319 3.978 4.340 -0.073 0.000 0.212 23 L C 2.063 178.893 176.870 -0.068 0.000 1.103 23 L CA 2.061 56.855 54.840 -0.077 0.000 0.769 23 L CB -0.175 41.850 42.059 -0.057 0.000 0.908 23 L HN -0.630 7.528 8.230 -0.120 0.000 0.438 24 A N -0.818 121.951 122.820 -0.085 0.000 1.933 24 A HA -0.053 4.440 4.320 -0.048 -0.202 0.218 24 A C 2.919 180.464 177.584 -0.065 0.000 1.175 24 A CA 2.547 54.541 52.037 -0.071 0.000 0.628 24 A CB -0.714 18.231 19.000 -0.091 0.000 0.814 24 A HN -0.059 7.904 8.150 -0.112 0.120 0.444 25 G N -1.835 106.917 108.800 -0.080 0.000 2.471 25 G HA2 -0.280 3.646 3.960 -0.057 0.000 0.219 25 G HA3 -0.280 3.638 3.960 -0.071 0.000 0.219 25 G C 0.147 175.017 174.900 -0.050 0.000 1.125 25 G CA 0.979 46.040 45.100 -0.065 0.000 0.775 25 G HN 0.251 8.356 8.290 -0.101 0.124 0.548 26 A N -0.204 122.586 122.820 -0.051 0.000 2.119 26 A HA -0.058 4.239 4.320 -0.038 0.000 0.216 26 A C 0.065 177.629 177.584 -0.033 0.000 1.152 26 A CA 0.020 52.032 52.037 -0.042 0.000 0.708 26 A CB 0.514 19.487 19.000 -0.046 0.000 0.805 26 A HN -0.645 7.301 8.150 -0.059 0.168 0.460 27 G N -2.953 105.828 108.800 -0.032 0.000 2.145 27 G HA2 -0.254 3.693 3.960 -0.022 0.000 0.176 27 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.176 27 G C -1.266 173.623 174.900 -0.018 0.000 1.013 27 G CA -0.277 44.809 45.100 -0.023 0.000 0.689 27 G HN -0.371 7.714 8.290 -0.038 0.182 0.506 28 L N -3.916 117.296 121.223 -0.018 0.000 2.256 28 L HA 0.628 5.037 4.340 -0.005 -0.072 0.261 28 L C -0.816 176.061 176.870 0.011 0.000 1.022 28 L CA -1.886 52.950 54.840 -0.007 0.000 0.828 28 L CB 2.124 44.175 42.059 -0.013 0.000 1.374 28 L HN -0.810 7.405 8.230 -0.026 0.000 0.436 29 T N 3.277 117.856 114.554 0.041 0.000 2.762 29 T HA 0.237 4.618 4.350 0.052 0.000 0.303 29 T C -1.582 173.202 174.700 0.139 0.000 0.977 29 T CA 0.707 62.856 62.100 0.082 0.000 0.961 29 T CB 0.092 69.031 68.868 0.117 0.000 0.944 29 T HN 0.220 8.482 8.240 0.036 0.000 0.481 30 C N 9.476 128.828 119.300 0.087 0.000 2.239 30 C HA 0.766 5.660 4.460 0.176 -0.329 0.325 30 C C -0.604 174.420 174.990 0.057 0.000 1.231 30 C CA -2.064 57.012 59.018 0.097 0.000 1.652 30 C CB 0.510 28.264 27.740 0.023 0.000 2.284 30 C HN 0.655 8.909 8.230 0.039 0.000 0.499 31 T N 8.472 123.069 114.554 0.072 0.000 2.887 31 T HA 0.358 4.619 4.350 -0.148 0.000 0.288 31 T C -1.177 173.458 174.700 -0.108 0.000 1.021 31 T CA -1.532 60.475 62.100 -0.155 0.000 1.000 31 T CB 2.507 71.109 68.868 -0.444 0.000 1.034 31 T HN 0.218 8.599 8.240 0.236 0.000 0.467 32 T N 0.459 114.880 114.554 -0.221 0.000 2.940 32 T HA 1.019 5.775 4.350 0.237 -0.264 0.288 32 T C -1.606 172.919 174.700 -0.290 0.000 1.045 32 T CA -2.911 59.171 62.100 -0.030 0.000 1.018 32 T CB 2.728 71.599 68.868 0.005 0.000 1.151 32 T HN -0.038 8.017 8.240 -0.307 0.000 0.529 33 F N -2.060 117.829 119.950 -0.101 0.000 2.675 33 F HA 0.408 4.980 4.527 -0.115 -0.114 0.324 33 F C 0.778 176.551 175.800 -0.045 0.000 1.106 33 F CA -2.090 55.854 58.000 -0.093 0.000 0.970 33 F CB 4.024 42.965 39.000 -0.099 0.000 1.385 33 F HN -0.577 7.934 8.300 0.351 0.000 0.489 34 E N -0.399 119.896 120.200 0.158 0.000 2.077 34 E HA -0.339 4.043 4.350 0.053 0.000 0.193 34 E C 0.286 176.935 176.600 0.082 0.000 0.989 34 E CA 2.853 59.304 56.400 0.084 0.000 0.800 34 E CB 0.390 30.128 29.700 0.063 0.000 0.746 34 E HN 0.460 8.932 8.360 0.187 0.000 0.452 35 N N -6.383 112.374 118.700 0.094 0.000 2.529 35 N HA 0.067 4.953 4.740 0.056 -0.112 0.328 35 N C -0.925 174.606 175.510 0.034 0.000 0.606 35 N CA 0.765 53.849 53.050 0.057 0.000 1.182 35 N CB 2.519 41.029 38.487 0.039 0.000 1.946 35 N HN -0.444 8.010 8.380 0.124 0.000 1.584 36 G N -2.525 106.289 108.800 0.024 0.000 3.083 36 G HA2 0.132 4.065 3.960 -0.045 0.000 0.210 36 G HA3 0.132 4.090 3.960 -0.004 0.000 0.210 36 G C -0.297 174.597 174.900 -0.010 0.000 1.571 36 G CA 1.321 46.414 45.100 -0.011 0.000 0.727 36 G HN -0.097 8.504 8.290 0.040 -0.287 0.988 37 N N 2.018 120.731 118.700 0.021 0.000 2.364 37 N HA -0.341 4.419 4.740 0.033 0.000 0.183 37 N C 0.845 176.386 175.510 0.052 0.000 1.022 37 N CA 3.361 56.432 53.050 0.035 0.000 0.883 37 N CB 0.119 38.628 38.487 0.037 0.000 0.965 37 N HN -0.347 8.121 8.380 0.027 -0.072 0.438 38 E N 0.067 120.311 120.200 0.074 0.000 2.017 38 E HA -0.287 4.157 4.350 0.156 0.000 0.193 38 E C 2.051 178.717 176.600 0.110 0.000 0.997 38 E CA 3.787 60.291 56.400 0.172 0.000 0.804 38 E CB -0.231 29.674 29.700 0.343 0.000 0.757 38 E HN -0.766 7.769 8.360 0.069 -0.133 0.448 39 V N -0.867 118.870 119.914 -0.295 0.000 2.380 39 V HA -0.384 3.209 4.120 -0.879 0.000 0.251 39 V C 2.565 178.612 176.094 -0.079 0.000 1.063 39 V CA 3.037 64.977 62.300 -0.600 0.000 1.055 39 V CB -1.151 30.216 31.823 -0.760 0.000 0.657 39 V HN -0.444 7.549 8.190 -0.329 0.000 0.455 40 L N -3.138 118.109 121.223 0.040 0.000 2.042 40 L HA -0.303 4.337 4.340 0.499 0.000 0.210 40 L C 1.701 178.707 176.870 0.228 0.000 1.076 40 L CA 2.740 57.719 54.840 0.232 0.000 0.749 40 L CB -1.174 40.974 42.059 0.148 0.000 0.893 40 L HN -0.776 7.351 8.230 -0.008 0.098 0.432 41 A N -2.879 120.033 122.820 0.153 0.000 1.874 41 A HA -0.177 4.224 4.320 0.135 0.000 0.214 41 A C 2.465 180.156 177.584 0.178 0.000 1.189 41 A CA 2.290 54.414 52.037 0.146 0.000 0.615 41 A CB -0.642 18.425 19.000 0.112 0.000 0.830 41 A HN -0.497 7.625 8.150 0.123 0.102 0.443 42 A N -0.389 122.559 122.820 0.213 0.000 1.933 42 A HA -0.234 4.210 4.320 0.207 0.000 0.218 42 A C 2.185 179.979 177.584 0.349 0.000 1.175 42 A CA 2.643 54.841 52.037 0.269 0.000 0.628 42 A CB -0.630 18.588 19.000 0.364 0.000 0.814 42 A HN -0.023 8.252 8.150 0.210 0.000 0.444 43 L N -3.129 118.283 121.223 0.315 0.000 2.261 43 L HA -0.181 4.550 4.340 0.285 -0.220 0.216 43 L C 2.010 178.996 176.870 0.194 0.000 1.114 43 L CA 1.868 56.823 54.840 0.192 0.000 0.777 43 L CB -0.247 41.645 42.059 -0.278 0.000 0.910 43 L HN 0.535 8.774 8.230 0.240 0.134 0.440 44 A N -2.881 120.078 122.820 0.232 0.000 2.125 44 A HA -0.217 4.220 4.320 0.194 0.000 0.219 44 A C 0.650 178.318 177.584 0.139 0.000 1.156 44 A CA 1.892 54.037 52.037 0.180 0.000 0.671 44 A CB -0.096 18.991 19.000 0.145 0.000 0.794 44 A HN -0.432 7.686 8.150 0.241 0.177 0.459 45 S N -5.484 110.311 115.700 0.158 0.000 2.632 45 S HA 0.069 4.601 4.470 0.102 0.000 0.237 45 S C -0.803 173.879 174.600 0.137 0.000 1.037 45 S CA 0.701 58.981 58.200 0.134 0.000 1.009 45 S CB 1.541 64.821 63.200 0.133 0.000 0.974 45 S HN -0.298 7.961 8.310 0.203 0.172 0.544 46 K N 0.508 120.998 120.400 0.150 0.000 2.607 46 K HA 0.239 4.563 4.320 0.007 0.000 0.287 46 K C -2.569 173.927 176.600 -0.173 0.000 0.996 46 K CA -0.281 56.034 56.287 0.046 0.000 0.876 46 K CB 3.271 35.886 32.500 0.193 0.000 1.496 46 K HN -0.973 7.249 8.250 0.179 0.136 0.415 47 T N 2.793 117.135 114.554 -0.353 0.000 2.949 47 T HA 0.438 4.448 4.350 -0.565 0.000 0.300 47 T C -2.115 172.209 174.700 -0.626 0.000 0.988 47 T CA -2.652 59.166 62.100 -0.470 0.000 0.993 47 T CB 0.817 69.550 68.868 -0.225 0.000 0.984 47 T HN 0.197 8.270 8.240 -0.279 0.000 0.442 48 P HA 0.087 4.039 4.420 -0.780 0.000 0.274 48 P C -0.990 176.070 177.300 -0.401 0.000 1.237 48 P CA -0.717 61.892 63.100 -0.819 0.000 0.793 48 P CB 1.174 32.255 31.700 -1.032 0.000 0.977 49 D N -1.673 118.566 120.400 -0.269 0.000 2.277 49 D HA -0.042 4.568 4.640 -0.050 0.000 0.208 49 D C -0.297 175.837 176.300 -0.277 0.000 0.962 49 D CA 2.436 56.350 54.000 -0.145 0.000 0.865 49 D CB 1.335 42.109 40.800 -0.042 0.000 0.939 49 D HN 0.237 8.343 8.370 -0.272 0.101 0.510 50 V N -2.984 116.772 119.914 -0.263 0.000 2.637 50 V HA 0.230 4.128 4.120 -0.369 0.000 0.274 50 V C -2.812 173.181 176.094 -0.169 0.000 1.004 50 V CA -0.772 61.363 62.300 -0.276 0.000 0.894 50 V CB 2.167 33.830 31.823 -0.267 0.000 1.046 50 V HN -0.790 7.226 8.190 -0.237 0.031 0.467 51 L N 9.022 130.150 121.223 -0.158 0.000 2.326 51 L HA 0.691 5.252 4.340 0.019 -0.211 0.278 51 L C -2.052 174.791 176.870 -0.044 0.000 1.092 51 L CA -1.157 53.645 54.840 -0.063 0.000 0.810 51 L CB 2.148 44.154 42.059 -0.088 0.000 1.153 51 L HN 0.030 8.133 8.230 -0.211 0.000 0.439 52 L N 7.162 128.388 121.223 0.005 0.000 2.342 52 L HA 0.378 4.840 4.340 -0.005 -0.125 0.276 52 L C -1.985 174.899 176.870 0.023 0.000 0.997 52 L CA -0.842 54.008 54.840 0.016 0.000 0.838 52 L CB 2.378 44.462 42.059 0.040 0.000 1.224 52 L HN 1.188 9.336 8.230 0.047 0.110 0.416 53 S N 4.308 120.001 115.700 -0.012 0.000 2.568 53 S HA 0.669 5.295 4.470 0.000 -0.155 0.302 53 S C -0.945 173.636 174.600 -0.032 0.000 1.082 53 S CA -2.102 56.084 58.200 -0.024 0.000 1.009 53 S CB 2.615 65.780 63.200 -0.058 0.000 1.069 53 S HN 0.885 9.053 8.310 -0.037 0.120 0.500 54 D N 2.315 122.698 120.400 -0.028 0.000 2.425 54 D HA 0.061 4.642 4.640 -0.099 0.000 0.274 54 D C -1.207 175.044 176.300 -0.083 0.000 1.242 54 D CA -0.684 53.276 54.000 -0.067 0.000 1.060 54 D CB 0.993 41.765 40.800 -0.047 0.000 1.112 54 D HN 0.028 8.392 8.370 -0.010 0.000 0.561 55 I N -2.446 118.075 120.570 -0.082 0.000 2.850 55 I HA 0.120 4.329 4.170 -0.017 -0.049 0.282 55 I C -2.615 173.541 176.117 0.065 0.000 1.629 55 I CA 0.123 61.392 61.300 -0.052 0.000 0.792 55 I CB 1.422 39.321 38.000 -0.168 0.000 1.776 55 I HN -0.264 7.891 8.210 -0.092 0.000 0.578 56 R N 0.254 120.795 120.500 0.069 0.000 2.812 56 R HA 0.141 4.562 4.340 0.134 0.000 0.179 56 R C -2.235 174.091 176.300 0.044 0.000 1.407 56 R CA 0.161 56.318 56.100 0.094 0.000 1.031 56 R CB -0.793 29.567 30.300 0.100 0.000 1.491 56 R HN -0.215 8.074 8.270 0.031 0.000 0.619 57 M N 0.554 120.179 119.600 0.040 0.000 1.531 57 M HA 0.235 4.728 4.480 0.022 0.000 0.170 57 M C -2.148 174.167 176.300 0.026 0.000 1.253 57 M CA 1.227 56.543 55.300 0.027 0.000 0.740 57 M CB -0.150 32.464 32.600 0.022 0.000 1.626 57 M HN -0.044 8.276 8.290 0.051 0.000 0.620 58 P HA 0.110 4.543 4.420 0.021 0.000 0.288 58 P C 0.624 177.940 177.300 0.026 0.000 1.291 58 P CA -0.487 62.627 63.100 0.024 0.000 0.766 58 P CB 0.591 32.305 31.700 0.023 0.000 1.242 59 G N -1.800 107.012 108.800 0.021 0.000 2.552 59 G HA2 -0.234 3.737 3.960 0.018 0.000 0.216 59 G HA3 -0.234 3.736 3.960 0.016 0.000 0.216 59 G C 1.175 176.091 174.900 0.027 0.000 1.240 59 G CA 1.530 46.642 45.100 0.020 0.000 0.796 59 G HN 0.030 8.331 8.290 0.019 0.000 0.568 60 M N 4.360 123.977 119.600 0.029 0.000 3.759 60 M HA -0.139 4.363 4.480 0.037 0.000 0.190 60 M C -0.551 175.784 176.300 0.059 0.000 1.478 60 M CA 0.171 55.493 55.300 0.037 0.000 1.691 60 M CB -1.623 30.993 32.600 0.027 0.000 1.113 60 M HN -0.032 8.272 8.290 0.024 0.000 0.542 61 D N -1.809 118.635 120.400 0.073 0.000 4.515 61 D HA -0.499 4.201 4.640 0.100 0.000 0.300 61 D C 0.739 177.089 176.300 0.083 0.000 0.559 61 D CA 2.937 57.005 54.000 0.114 0.000 1.531 61 D CB -1.913 39.027 40.800 0.233 0.000 0.894 61 D HN 0.583 8.888 8.370 0.058 0.099 0.374 62 G N -1.907 106.936 108.800 0.072 0.000 2.512 62 G HA2 0.267 4.239 3.960 0.020 0.000 0.193 62 G HA3 0.267 4.230 3.960 0.006 0.000 0.193 62 G C 0.765 175.691 174.900 0.043 0.000 1.278 62 G CA 0.486 45.606 45.100 0.033 0.000 0.722 62 G HN 0.073 8.405 8.290 0.090 0.012 0.925 63 L N 1.515 122.788 121.223 0.083 0.000 2.456 63 L HA -0.003 4.399 4.340 0.102 0.000 0.224 63 L C 1.391 178.281 176.870 0.034 0.000 1.148 63 L CA 1.316 56.207 54.840 0.084 0.000 0.825 63 L CB -1.673 40.436 42.059 0.084 0.000 0.937 63 L HN -0.516 7.770 8.230 0.093 0.000 0.450 64 A N -0.163 122.674 122.820 0.029 0.000 1.851 64 A HA -0.271 4.057 4.320 0.013 0.000 0.216 64 A C 1.396 178.987 177.584 0.011 0.000 1.195 64 A CA 3.103 55.150 52.037 0.017 0.000 0.622 64 A CB -0.686 18.326 19.000 0.020 0.000 0.831 64 A HN -0.345 7.767 8.150 0.038 0.061 0.444 65 L N -4.260 116.970 121.223 0.011 0.000 2.043 65 L HA -0.365 3.983 4.340 0.012 0.000 0.212 65 L C 1.804 178.680 176.870 0.010 0.000 1.075 65 L CA 2.620 57.465 54.840 0.009 0.000 0.752 65 L CB -1.161 40.898 42.059 -0.001 0.000 0.891 65 L HN -0.704 7.534 8.230 0.013 0.000 0.432 66 L N -0.911 120.314 121.223 0.003 0.000 1.997 66 L HA -0.614 3.726 4.340 0.001 0.000 0.216 66 L C 2.320 179.189 176.870 -0.001 0.000 1.074 66 L CA 3.345 58.184 54.840 -0.002 0.000 0.763 66 L CB -0.764 41.290 42.059 -0.008 0.000 0.890 66 L HN -0.741 7.413 8.230 0.004 0.078 0.434 67 K N -2.318 118.077 120.400 -0.008 0.000 2.074 67 K HA -0.517 3.791 4.320 -0.020 0.000 0.209 67 K C 2.632 179.222 176.600 -0.017 0.000 1.048 67 K CA 3.397 59.675 56.287 -0.015 0.000 0.926 67 K CB -0.164 32.327 32.500 -0.014 0.000 0.713 67 K HN -0.616 7.631 8.250 -0.004 0.000 0.444 68 Q N -2.563 117.231 119.800 -0.011 0.000 2.226 68 Q HA -0.276 4.038 4.340 -0.042 0.000 0.204 68 Q C 2.629 178.600 176.000 -0.048 0.000 0.975 68 Q CA 2.569 58.356 55.803 -0.026 0.000 0.866 68 Q CB -0.297 28.438 28.738 -0.004 0.000 0.915 68 Q HN -0.710 7.473 8.270 -0.002 0.086 0.440 69 I N -0.919 119.667 120.570 0.027 0.000 2.226 69 I HA -0.402 3.970 4.170 0.337 0.000 0.245 69 I C 2.023 178.164 176.117 0.041 0.000 1.100 69 I CA 3.612 65.008 61.300 0.160 0.000 1.374 69 I CB -0.191 37.910 38.000 0.168 0.000 1.057 69 I HN 0.007 8.084 8.210 0.030 0.151 0.413 70 K N -1.721 118.678 120.400 -0.002 0.000 2.228 70 K HA -0.215 4.369 4.320 0.020 -0.252 0.202 70 K C 1.634 178.194 176.600 -0.066 0.000 1.051 70 K CA 2.131 58.409 56.287 -0.014 0.000 0.960 70 K CB -0.523 31.974 32.500 -0.006 0.000 0.743 70 K HN -0.707 7.543 8.250 0.000 0.000 0.458 71 Q N -0.618 119.119 119.800 -0.104 0.000 2.020 71 Q HA -0.219 4.078 4.340 -0.071 0.000 0.202 71 Q C 2.253 178.157 176.000 -0.160 0.000 0.982 71 Q CA 2.701 58.438 55.803 -0.110 0.000 0.838 71 Q CB 0.128 28.807 28.738 -0.098 0.000 0.899 71 Q HN -0.605 7.474 8.270 -0.096 0.133 0.423 72 R N -4.118 116.186 120.500 -0.327 0.000 2.103 72 R HA 0.022 4.251 4.340 -0.186 0.000 0.212 72 R C 0.421 176.542 176.300 -0.299 0.000 1.107 72 R CA 0.997 56.878 56.100 -0.364 0.000 1.025 72 R CB 1.606 31.604 30.300 -0.504 0.000 0.929 72 R HN -0.652 7.359 8.270 -0.431 0.000 0.456 73 H N 0.197 119.272 119.070 0.009 0.000 2.527 73 H HA 0.391 4.953 4.556 0.010 0.000 0.321 73 H C -1.216 174.119 175.328 0.012 0.000 1.087 73 H CA -3.066 52.987 56.048 0.008 0.000 1.337 73 H CB -0.046 29.715 29.762 -0.001 0.000 1.440 73 H HN -0.478 7.201 8.280 -1.001 0.000 0.490 74 P HA -0.181 4.268 4.420 0.048 0.000 0.208 74 P C -0.146 177.206 177.300 0.087 0.000 1.195 74 P CA 2.047 65.191 63.100 0.074 0.000 0.927 74 P CB 0.471 32.210 31.700 0.065 0.000 0.778 75 M N -4.816 114.848 119.600 0.107 0.000 3.189 75 M HA 0.361 5.181 4.480 0.105 -0.277 0.365 75 M C -0.763 175.608 176.300 0.117 0.000 1.447 75 M CA -1.302 54.071 55.300 0.121 0.000 0.739 75 M CB 0.751 33.439 32.600 0.147 0.000 1.411 75 M HN -0.427 7.928 8.290 0.109 0.000 0.494 76 L N 4.598 125.871 121.223 0.084 0.000 2.597 76 L HA 0.158 4.480 4.340 -0.031 0.000 0.271 76 L C -2.256 174.580 176.870 -0.057 0.000 1.157 76 L CA -2.002 52.833 54.840 -0.009 0.000 0.928 76 L CB -0.156 41.874 42.059 -0.050 0.000 1.216 76 L HN 0.035 8.338 8.230 0.122 0.000 0.481 77 P HA -0.007 4.520 4.420 -0.078 -0.154 0.264 77 P C -1.300 175.927 177.300 -0.122 0.000 1.193 77 P CA 0.029 63.008 63.100 -0.201 0.000 0.763 77 P CB 0.397 31.760 31.700 -0.562 0.000 0.810 78 V N 1.199 121.102 119.914 -0.019 0.000 2.962 78 V HA 0.559 4.815 4.120 -0.057 -0.170 0.313 78 V C -1.046 175.065 176.094 0.029 0.000 1.099 78 V CA -1.518 60.770 62.300 -0.021 0.000 0.971 78 V CB 4.495 36.300 31.823 -0.030 0.000 1.028 78 V HN -0.206 7.985 8.190 0.047 0.028 0.430 79 I N 2.972 123.530 120.570 -0.019 0.000 2.468 79 I HA 0.516 4.883 4.170 0.021 -0.184 0.285 79 I C -0.769 175.274 176.117 -0.124 0.000 1.039 79 I CA -1.216 60.076 61.300 -0.014 0.000 1.074 79 I CB 2.672 40.698 38.000 0.043 0.000 1.228 79 I HN 0.014 8.199 8.210 -0.042 0.000 0.436 80 I N 6.453 126.809 120.570 -0.356 0.000 2.440 80 I HA 0.627 4.908 4.170 -0.282 -0.280 0.294 80 I C 1.620 177.583 176.117 -0.256 0.000 0.995 80 I CA -2.499 58.510 61.300 -0.486 0.000 1.306 80 I CB 0.589 37.862 38.000 -1.211 0.000 1.407 80 I HN -0.185 7.751 8.210 -0.456 0.000 0.501 81 M N 3.729 123.259 119.600 -0.118 0.000 2.200 81 M HA -0.120 4.517 4.480 0.263 0.000 0.265 81 M C -0.690 175.596 176.300 -0.023 0.000 1.066 81 M CA 3.082 58.381 55.300 -0.003 0.000 1.127 81 M CB 0.405 32.769 32.600 -0.392 0.000 1.379 81 M HN -0.226 7.974 8.290 -0.150 0.000 0.420 82 T N -1.604 112.893 114.554 -0.095 0.000 2.923 82 T HA 0.267 4.844 4.350 0.089 -0.174 0.311 82 T C -1.331 173.397 174.700 0.046 0.000 1.183 82 T CA -0.611 61.462 62.100 -0.044 0.000 1.020 82 T CB 3.461 72.231 68.868 -0.163 0.000 1.165 82 T HN -0.982 7.154 8.240 -0.173 0.000 0.482 83 A N 4.582 127.481 122.820 0.133 0.000 2.838 83 A HA 0.284 4.642 4.320 0.063 0.000 0.337 83 A C -1.062 176.511 177.584 -0.018 0.000 1.383 83 A CA -1.376 50.655 52.037 -0.010 0.000 0.985 83 A CB -0.469 18.383 19.000 -0.247 0.000 1.157 83 A HN 0.405 8.631 8.150 0.126 0.000 0.497 84 H N 2.626 121.729 119.070 0.055 0.000 1.891 84 H HA -0.088 4.480 4.556 0.019 0.000 0.317 84 H C 1.020 176.341 175.328 -0.012 0.000 1.932 84 H CA -0.693 55.367 56.048 0.020 0.000 1.369 84 H CB 0.046 29.825 29.762 0.027 0.000 1.690 84 H HN -0.167 7.933 8.280 -0.299 0.000 0.527 85 S N 0.352 116.141 115.700 0.148 0.000 3.919 85 S HA -0.160 4.331 4.470 0.035 0.000 0.245 85 S C -0.837 173.786 174.600 0.038 0.000 1.344 85 S CA 1.299 59.533 58.200 0.057 0.000 0.896 85 S CB -0.855 62.364 63.200 0.032 0.000 1.557 85 S HN 0.192 8.606 8.310 0.173 0.000 0.468 86 D N 3.893 124.299 120.400 0.010 0.000 3.783 86 D HA 0.033 4.667 4.640 -0.010 0.000 0.249 86 D C 0.002 176.267 176.300 -0.058 0.000 1.271 86 D CA 0.239 54.234 54.000 -0.009 0.000 0.818 86 D CB 0.914 41.724 40.800 0.017 0.000 1.715 86 D HN -0.145 8.187 8.370 -0.006 0.035 0.497 87 L N 0.875 122.041 121.223 -0.095 0.000 2.270 87 L HA -0.498 3.664 4.340 -0.297 0.000 0.217 87 L C 0.493 177.288 176.870 -0.124 0.000 1.107 87 L CA 3.206 57.943 54.840 -0.171 0.000 0.772 87 L CB -0.457 41.517 42.059 -0.140 0.000 0.902 87 L HN 0.268 8.456 8.230 -0.070 0.000 0.439 88 D N -1.100 119.257 120.400 -0.072 0.000 2.133 88 D HA -0.335 4.280 4.640 -0.042 0.000 0.192 88 D C 2.123 178.382 176.300 -0.068 0.000 1.001 88 D CA 3.622 57.591 54.000 -0.052 0.000 0.844 88 D CB -0.510 40.271 40.800 -0.032 0.000 0.944 88 D HN 0.113 8.391 8.370 -0.057 0.058 0.447 89 A N -2.836 119.942 122.820 -0.070 0.000 2.066 89 A HA -0.130 4.152 4.320 -0.063 0.000 0.218 89 A C 1.093 178.600 177.584 -0.127 0.000 1.157 89 A CA 2.025 54.020 52.037 -0.071 0.000 0.670 89 A CB -0.431 18.549 19.000 -0.033 0.000 0.804 89 A HN -0.297 7.960 8.150 -0.060 -0.143 0.453 90 A N -0.592 122.114 122.820 -0.190 0.000 1.898 90 A HA -0.273 3.965 4.320 -0.137 0.000 0.216 90 A C 1.757 178.908 177.584 -0.722 0.000 1.181 90 A CA 2.585 54.414 52.037 -0.347 0.000 0.620 90 A CB -0.625 18.010 19.000 -0.608 0.000 0.819 90 A HN -0.391 7.483 8.150 -0.175 0.171 0.442 91 V N -2.140 117.576 119.914 -0.329 0.000 2.358 91 V HA -0.635 3.495 4.120 0.017 0.000 0.246 91 V C 1.726 177.713 176.094 -0.179 0.000 1.047 91 V CA 4.490 66.707 62.300 -0.138 0.000 1.035 91 V CB -0.144 31.717 31.823 0.064 0.000 0.658 91 V HN -0.352 7.730 8.190 -0.180 0.000 0.452 92 S N -0.887 114.721 115.700 -0.154 0.000 2.469 92 S HA -0.327 4.116 4.470 -0.044 0.000 0.238 92 S C 1.127 175.653 174.600 -0.124 0.000 0.998 92 S CA 2.684 60.828 58.200 -0.093 0.000 0.957 92 S CB -0.400 62.761 63.200 -0.064 0.000 0.764 92 S HN -0.478 7.744 8.310 -0.147 0.000 0.514 93 A N 2.223 124.879 122.820 -0.273 0.000 1.843 93 A HA -0.193 4.060 4.320 -0.112 0.000 0.213 93 A C 1.651 179.151 177.584 -0.140 0.000 1.202 93 A CA 2.558 54.452 52.037 -0.237 0.000 0.607 93 A CB -0.706 18.107 19.000 -0.312 0.000 0.847 93 A HN -0.504 7.204 8.150 -0.410 0.196 0.445 94 Y N -2.899 117.441 120.300 0.067 0.000 2.256 94 Y HA -0.224 4.489 4.550 0.050 -0.134 0.288 94 Y C 2.474 178.402 175.900 0.045 0.000 1.155 94 Y CA 1.327 59.454 58.100 0.046 0.000 1.203 94 Y CB -0.964 37.508 38.460 0.020 0.000 0.980 94 Y HN -0.576 7.069 8.280 -1.058 0.000 0.530 95 Q N -3.002 116.884 119.800 0.143 0.000 2.137 95 Q HA -0.268 4.143 4.340 0.117 0.000 0.198 95 Q C 1.843 177.888 176.000 0.074 0.000 0.960 95 Q CA 1.487 57.350 55.803 0.100 0.000 0.847 95 Q CB -0.501 28.278 28.738 0.068 0.000 0.915 95 Q HN -0.597 7.702 8.270 0.082 0.021 0.448 96 Q N -2.237 117.592 119.800 0.049 0.000 2.378 96 Q HA -0.160 4.206 4.340 0.044 0.000 0.205 96 Q C 0.789 176.832 176.000 0.072 0.000 0.954 96 Q CA 1.268 57.098 55.803 0.045 0.000 0.901 96 Q CB 0.645 29.395 28.738 0.020 0.000 0.981 96 Q HN -0.508 7.683 8.270 0.025 0.093 0.483 97 G N -3.337 105.519 108.800 0.094 0.000 3.302 97 G HA2 -0.227 3.824 3.960 0.151 0.000 0.216 97 G HA3 -0.227 3.776 3.960 0.102 0.018 0.216 97 G C -1.149 173.821 174.900 0.117 0.000 1.008 97 G CA -0.420 44.750 45.100 0.117 0.000 0.852 97 G HN -0.145 8.057 8.290 0.096 0.146 0.485 98 A N 1.920 124.800 122.820 0.101 0.000 2.615 98 A HA -0.202 4.289 4.320 0.082 -0.122 0.230 98 A C -0.492 177.244 177.584 0.253 0.000 1.062 98 A CA 1.004 53.119 52.037 0.130 0.000 0.758 98 A CB 0.233 19.276 19.000 0.073 0.000 0.995 98 A HN 0.016 8.147 8.150 0.069 0.060 0.511 99 F N 3.161 123.156 119.950 0.076 0.000 2.188 99 F HA -0.065 4.493 4.527 0.052 0.000 0.289 99 F C -0.118 175.764 175.800 0.136 0.000 1.082 99 F CA 1.747 59.781 58.000 0.057 0.000 1.282 99 F CB 2.113 41.082 39.000 -0.051 0.000 1.060 99 F HN 0.802 9.198 8.300 0.273 0.068 0.493 100 D N -7.465 113.017 120.400 0.137 0.000 2.896 100 D HA -0.004 4.728 4.640 0.153 0.000 0.326 100 D C -2.616 173.844 176.300 0.266 0.000 1.348 100 D CA 0.079 54.117 54.000 0.064 0.000 0.746 100 D CB 1.645 42.187 40.800 -0.430 0.000 1.307 100 D HN -0.773 7.771 8.370 0.290 0.000 0.447 101 Y N -2.098 118.264 120.300 0.104 0.000 2.487 101 Y HA 0.275 5.024 4.550 0.138 -0.116 0.337 101 Y C -0.649 175.288 175.900 0.061 0.000 1.076 101 Y CA -0.457 57.712 58.100 0.115 0.000 1.115 101 Y CB 2.426 40.965 38.460 0.132 0.000 1.235 101 Y HN -0.020 8.392 8.280 0.221 0.000 0.468 102 L N 2.712 124.043 121.223 0.181 0.000 2.309 102 L HA 0.606 5.021 4.340 0.125 0.000 0.282 102 L C -2.049 174.918 176.870 0.161 0.000 1.036 102 L CA -3.660 51.272 54.840 0.154 0.000 0.806 102 L CB 2.741 44.904 42.059 0.173 0.000 1.220 102 L HN 0.151 8.455 8.230 0.123 0.000 0.429 103 P HA 0.112 4.593 4.420 0.101 0.000 0.306 103 P C -0.427 176.943 177.300 0.116 0.000 1.301 103 P CA -0.278 62.885 63.100 0.105 0.000 0.744 103 P CB 0.588 32.333 31.700 0.075 0.000 1.400 104 K N -1.832 118.626 120.400 0.096 0.000 2.015 104 K HA -0.236 4.143 4.320 0.099 0.000 0.216 104 K C -0.885 175.788 176.600 0.123 0.000 1.052 104 K CA 2.366 58.711 56.287 0.097 0.000 0.937 104 K CB -1.828 30.717 32.500 0.075 0.000 0.719 104 K HN 0.198 8.496 8.250 0.080 0.000 0.446 105 P HA -0.124 4.375 4.420 0.131 0.000 0.270 105 P C -1.940 175.502 177.300 0.236 0.000 1.221 105 P CA 0.239 63.421 63.100 0.136 0.000 0.788 105 P CB 0.501 32.253 31.700 0.087 0.000 0.904 106 F N -0.835 119.133 119.950 0.029 0.000 1.925 106 F HA -0.010 4.531 4.527 0.023 0.000 0.228 106 F C -1.354 174.459 175.800 0.023 0.000 1.283 106 F CA 0.824 58.840 58.000 0.026 0.000 1.194 106 F CB 1.805 40.823 39.000 0.030 0.000 2.072 106 F HN -0.242 8.170 8.300 0.186 0.000 0.106 107 D N -0.275 120.134 120.400 0.014 0.000 4.752 107 D HA -0.444 4.243 4.640 0.077 0.000 0.311 107 D C 0.488 176.568 176.300 -0.368 0.000 2.493 107 D CA 1.180 55.126 54.000 -0.090 0.000 1.048 107 D CB -0.110 40.698 40.800 0.014 0.000 1.165 107 D HN -0.322 8.423 8.370 0.626 0.000 1.327 108 I N 0.532 120.990 120.570 -0.187 0.000 2.252 108 I HA -0.325 3.687 4.170 -0.262 0.000 0.245 108 I C 1.734 177.747 176.117 -0.172 0.000 1.102 108 I CA 1.997 63.184 61.300 -0.189 0.000 1.385 108 I CB -0.091 37.852 38.000 -0.094 0.000 1.064 108 I HN 0.140 8.301 8.210 -0.082 0.000 0.414 109 D N 1.155 121.485 120.400 -0.115 0.000 2.127 109 D HA -0.415 4.181 4.640 -0.073 0.000 0.190 109 D C 2.337 178.575 176.300 -0.102 0.000 1.000 109 D CA 4.050 58.000 54.000 -0.084 0.000 0.839 109 D CB -0.140 40.632 40.800 -0.047 0.000 0.955 109 D HN 0.092 8.634 8.370 -0.089 -0.225 0.446 110 E N -1.639 118.489 120.200 -0.120 0.000 2.216 110 E HA -0.157 4.153 4.350 -0.066 0.000 0.192 110 E C 2.125 178.621 176.600 -0.173 0.000 0.988 110 E CA 2.065 58.401 56.400 -0.105 0.000 0.834 110 E CB -0.078 29.592 29.700 -0.051 0.000 0.772 110 E HN -0.533 8.105 8.360 -0.120 -0.350 0.479 111 A N 0.703 123.319 122.820 -0.339 0.000 1.840 111 A HA -0.259 3.856 4.320 -0.341 0.000 0.214 111 A C 1.778 179.232 177.584 -0.216 0.000 1.198 111 A CA 3.210 55.004 52.037 -0.405 0.000 0.608 111 A CB -0.557 17.993 19.000 -0.749 0.000 0.839 111 A HN -0.043 7.775 8.150 -0.383 0.103 0.443 112 V N -0.889 118.911 119.914 -0.191 0.000 2.469 112 V HA -0.546 3.499 4.120 -0.124 0.000 0.251 112 V C 1.724 177.755 176.094 -0.106 0.000 1.064 112 V CA 4.768 66.990 62.300 -0.130 0.000 1.066 112 V CB -0.388 31.367 31.823 -0.112 0.000 0.667 112 V HN 0.543 8.478 8.190 -0.219 0.124 0.461 113 A N -0.044 122.718 122.820 -0.097 0.000 1.877 113 A HA -0.266 4.019 4.320 -0.059 0.000 0.216 113 A C 1.685 179.233 177.584 -0.059 0.000 1.186 113 A CA 3.214 55.211 52.037 -0.066 0.000 0.620 113 A CB -0.635 18.335 19.000 -0.051 0.000 0.822 113 A HN -0.440 7.538 8.150 -0.115 0.102 0.443 114 L N -2.828 118.362 121.223 -0.055 0.000 2.291 114 L HA -0.131 4.225 4.340 0.026 0.000 0.214 114 L C 1.855 178.672 176.870 -0.089 0.000 1.120 114 L CA 2.247 57.081 54.840 -0.010 0.000 0.799 114 L CB 0.126 42.208 42.059 0.038 0.000 0.925 114 L HN -0.475 7.630 8.230 -0.073 0.081 0.446 115 V N 0.199 120.034 119.914 -0.131 0.000 2.407 115 V HA -0.504 3.463 4.120 -0.256 0.000 0.245 115 V C 1.028 176.987 176.094 -0.225 0.000 1.041 115 V CA 3.925 66.109 62.300 -0.194 0.000 1.040 115 V CB 0.358 32.099 31.823 -0.136 0.000 0.671 115 V HN -0.001 7.978 8.190 -0.112 0.144 0.455 116 E N -0.761 119.348 120.200 -0.152 0.000 2.077 116 E HA -0.406 3.874 4.350 -0.118 0.000 0.193 116 E C 2.455 178.974 176.600 -0.135 0.000 0.989 116 E CA 3.526 59.853 56.400 -0.122 0.000 0.800 116 E CB -0.219 29.435 29.700 -0.076 0.000 0.746 116 E HN -0.011 8.275 8.360 -0.124 0.000 0.452 117 R N -2.559 117.856 120.500 -0.143 0.000 2.193 117 R HA -0.240 4.076 4.340 -0.039 0.000 0.229 117 R C 1.754 177.870 176.300 -0.306 0.000 1.110 117 R CA 3.034 59.052 56.100 -0.137 0.000 0.988 117 R CB -0.683 29.555 30.300 -0.103 0.000 0.871 117 R HN -0.446 7.748 8.270 -0.126 0.000 0.458 118 A N -0.542 121.896 122.820 -0.636 0.000 1.872 118 A HA -0.167 2.946 4.320 -2.012 0.000 0.214 118 A C 1.949 179.233 177.584 -0.500 0.000 1.187 118 A CA 2.585 53.847 52.037 -1.293 0.000 0.614 118 A CB -0.378 17.625 19.000 -1.662 0.000 0.826 118 A HN -0.801 6.885 8.150 -0.513 0.156 0.442 119 I N -2.217 118.180 120.570 -0.288 0.000 2.361 119 I HA -0.519 3.616 4.170 -0.058 0.000 0.251 119 I C 2.194 178.332 176.117 0.035 0.000 1.133 119 I CA 3.968 65.215 61.300 -0.089 0.000 1.413 119 I CB -0.424 37.528 38.000 -0.080 0.000 1.073 119 I HN -0.514 7.508 8.210 -0.313 0.000 0.424 120 S N 0.521 116.247 115.700 0.043 0.000 2.345 120 S HA -0.259 4.261 4.470 0.083 0.000 0.219 120 S C 1.849 176.585 174.600 0.226 0.000 1.031 120 S CA 3.213 61.491 58.200 0.130 0.000 0.984 120 S CB 0.027 63.324 63.200 0.162 0.000 0.874 120 S HN -0.493 7.691 8.310 -0.025 0.112 0.451 121 H N -0.789 118.340 119.070 0.098 0.000 2.457 121 H HA -0.186 4.451 4.556 0.134 0.000 0.297 121 H C 1.170 176.628 175.328 0.217 0.000 1.092 121 H CA 2.725 58.881 56.048 0.180 0.000 1.309 121 H CB -0.051 29.913 29.762 0.337 0.000 1.382 121 H HN -0.449 8.090 8.280 0.431 0.000 0.535 122 Y N -1.799 118.586 120.300 0.141 0.000 2.153 122 Y HA -0.211 4.401 4.550 0.105 0.000 0.289 122 Y C -0.317 175.602 175.900 0.032 0.000 1.119 122 Y CA 1.296 59.438 58.100 0.070 0.000 1.116 122 Y CB 1.161 39.620 38.460 -0.001 0.000 1.004 122 Y HN -0.581 7.776 8.280 0.335 0.124 0.501 123 Q N -3.409 116.441 119.800 0.083 0.000 0.344 123 Q HA -0.321 4.025 4.340 0.010 0.000 0.314 123 Q C -1.673 174.254 176.000 -0.121 0.000 1.090 123 Q CA 1.243 57.035 55.803 -0.019 0.000 0.214 123 Q CB 0.006 28.727 28.738 -0.028 0.000 5.645 123 Q HN -0.157 8.214 8.270 0.169 0.000 0.301 124 E N 0.000 120.144 120.200 -0.093 0.000 2.725 124 E HA 0.000 4.246 4.350 -0.173 0.000 0.291 124 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 124 E CB 0.000 29.655 29.700 -0.076 0.000 0.812 124 E HN 0.000 8.324 8.360 -0.060 0.000 0.440