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 2jvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNEKILIVD DQYGIRILLN EVFNKEGYQT FQAANGLQAL DIVTKERPDL DATA SEQUENCE VLLDMKIPGM DGIEILKRMK VIDENIRVII MTAYGELDMA QESKELGALT DATA SEQUENCE HFAKPFDIDE IRDAVKKYLP LKSNLEHHHH HH 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 4.456 4.480 -0.040 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 M N -4.106 115.478 119.600 -0.027 0.000 2.507 2 M HA -0.016 4.466 4.480 0.004 0.000 0.445 2 M C -1.692 174.616 176.300 0.013 0.000 1.198 2 M CA 1.430 56.730 55.300 -0.001 0.000 1.102 2 M CB 1.488 34.092 32.600 0.007 0.000 2.352 2 M HN 0.298 8.910 8.290 -0.042 -0.347 0.891 3 N N -0.963 117.740 118.700 0.005 0.000 2.336 3 N HA 0.043 4.805 4.740 0.037 0.000 0.189 3 N C -1.052 174.489 175.510 0.052 0.000 1.113 3 N CA -0.101 52.966 53.050 0.029 0.000 0.858 3 N CB 0.268 38.772 38.487 0.027 0.000 0.970 3 N HN -0.080 8.291 8.380 -0.015 0.000 0.471 4 E N -0.103 120.115 120.200 0.030 0.000 2.290 4 E HA -0.047 4.413 4.350 0.184 0.000 0.277 4 E C -0.762 175.968 176.600 0.217 0.000 1.035 4 E CA -0.273 56.182 56.400 0.091 0.000 0.873 4 E CB 0.009 29.570 29.700 -0.231 0.000 1.029 4 E HN -0.145 8.119 8.360 -0.010 0.091 0.419 5 K N 3.452 124.045 120.400 0.322 0.000 2.535 5 K HA 0.407 4.963 4.320 0.211 -0.110 0.251 5 K C -1.893 174.778 176.600 0.118 0.000 0.942 5 K CA -0.563 55.845 56.287 0.202 0.000 0.798 5 K CB 3.761 36.334 32.500 0.122 0.000 1.267 5 K HN 0.068 8.628 8.250 0.419 -0.059 0.434 6 I N 1.824 122.454 120.570 0.100 0.000 2.827 6 I HA 0.551 4.898 4.170 -0.034 -0.197 0.298 6 I C -2.264 173.903 176.117 0.084 0.000 1.235 6 I CA -1.432 59.875 61.300 0.011 0.000 1.021 6 I CB 4.829 42.770 38.000 -0.097 0.000 1.259 6 I HN 0.338 8.487 8.210 0.162 0.159 0.427 7 L N 2.939 124.198 121.223 0.060 0.000 2.325 7 L HA 0.480 4.915 4.340 0.157 0.000 0.278 7 L C -1.952 174.965 176.870 0.080 0.000 1.023 7 L CA -1.872 53.026 54.840 0.097 0.000 0.811 7 L CB 3.586 45.687 42.059 0.070 0.000 1.249 7 L HN 0.805 8.926 8.230 0.022 0.122 0.431 8 I N 5.397 126.026 120.570 0.099 0.000 2.439 8 I HA 0.129 4.442 4.170 0.060 -0.107 0.285 8 I C -1.884 174.274 176.117 0.068 0.000 1.021 8 I CA -0.839 60.504 61.300 0.072 0.000 1.091 8 I CB 2.042 40.083 38.000 0.067 0.000 1.242 8 I HN 0.774 9.064 8.210 0.134 0.000 0.439 9 V N 9.022 128.970 119.914 0.057 0.000 2.313 9 V HA 0.510 4.858 4.120 0.055 -0.195 0.278 9 V C -1.449 174.671 176.094 0.044 0.000 1.017 9 V CA -1.170 61.161 62.300 0.051 0.000 0.823 9 V CB 0.915 32.767 31.823 0.048 0.000 1.010 9 V HN 0.891 9.000 8.190 0.054 0.114 0.443 10 D N 4.424 124.847 120.400 0.037 0.000 2.683 10 D HA 0.186 4.849 4.640 0.038 0.000 0.246 10 D C -2.380 173.936 176.300 0.027 0.000 1.238 10 D CA -0.219 53.801 54.000 0.034 0.000 0.759 10 D CB 3.570 44.391 40.800 0.034 0.000 1.349 10 D HN 0.466 8.857 8.370 0.035 0.000 0.426 11 D N -1.151 119.267 120.400 0.030 0.000 3.179 11 D HA 0.184 4.835 4.640 0.018 0.000 0.267 11 D C -0.597 175.728 176.300 0.042 0.000 1.348 11 D CA -1.595 52.423 54.000 0.030 0.000 0.897 11 D CB -0.590 40.231 40.800 0.035 0.000 1.062 11 D HN 0.254 8.645 8.370 0.034 0.000 0.494 12 Q N 0.589 120.409 119.800 0.034 0.000 2.278 12 Q HA 0.190 4.572 4.340 0.070 0.000 0.257 12 Q C 0.283 176.322 176.000 0.064 0.000 0.928 12 Q CA -1.702 54.132 55.803 0.052 0.000 0.932 12 Q CB 0.609 29.363 28.738 0.028 0.000 1.221 12 Q HN 0.341 8.951 8.270 0.022 -0.327 0.434 13 Y N 8.293 128.582 120.300 -0.019 0.000 2.102 13 Y HA -0.451 4.091 4.550 -0.014 0.000 0.280 13 Y C 0.976 176.860 175.900 -0.026 0.000 1.178 13 Y CA 3.284 61.372 58.100 -0.020 0.000 1.146 13 Y CB 0.190 38.638 38.460 -0.021 0.000 0.968 13 Y HN 0.668 9.079 8.280 0.219 0.000 0.504 14 G N -6.849 102.011 108.800 0.100 0.000 4.008 14 G HA2 0.241 4.154 3.960 -0.078 0.000 0.278 14 G HA3 0.241 4.252 3.960 0.085 0.000 0.278 14 G C -0.398 174.496 174.900 -0.010 0.000 1.021 14 G CA -0.203 44.907 45.100 0.018 0.000 0.833 14 G HN -0.047 8.322 8.290 0.149 0.010 0.454 15 I N 2.003 122.568 120.570 -0.008 0.000 2.480 15 I HA -0.393 3.759 4.170 -0.030 0.000 0.251 15 I C 0.782 176.882 176.117 -0.028 0.000 1.124 15 I CA 2.672 63.959 61.300 -0.022 0.000 1.444 15 I CB 0.138 38.127 38.000 -0.018 0.000 1.098 15 I HN -0.850 7.364 8.210 0.008 0.000 0.428 16 R N -1.496 118.985 120.500 -0.031 0.000 2.117 16 R HA -0.358 3.978 4.340 -0.008 0.000 0.243 16 R C 1.788 178.048 176.300 -0.067 0.000 1.143 16 R CA 3.518 59.597 56.100 -0.035 0.000 0.968 16 R CB -0.212 30.062 30.300 -0.042 0.000 0.863 16 R HN -0.804 7.448 8.270 -0.030 0.000 0.444 17 I N -3.178 117.337 120.570 -0.092 0.000 2.703 17 I HA -0.072 4.002 4.170 -0.161 0.000 0.259 17 I C 0.616 176.680 176.117 -0.089 0.000 1.151 17 I CA 0.548 61.776 61.300 -0.121 0.000 1.470 17 I CB 0.825 38.745 38.000 -0.134 0.000 1.112 17 I HN -0.360 7.779 8.210 -0.084 0.021 0.437 18 L N 0.202 121.384 121.223 -0.069 0.000 2.141 18 L HA -0.115 4.182 4.340 -0.071 0.000 0.209 18 L C 1.538 178.361 176.870 -0.078 0.000 1.094 18 L CA 3.191 57.990 54.840 -0.069 0.000 0.763 18 L CB -1.015 41.007 42.059 -0.061 0.000 0.908 18 L HN -0.575 7.542 8.230 -0.061 0.076 0.437 19 L N -2.323 118.871 121.223 -0.049 0.000 2.187 19 L HA -0.342 3.963 4.340 -0.058 0.000 0.213 19 L C 2.666 179.549 176.870 0.022 0.000 1.100 19 L CA 3.043 57.880 54.840 -0.005 0.000 0.765 19 L CB -1.983 40.120 42.059 0.073 0.000 0.904 19 L HN 0.306 8.508 8.230 -0.041 0.004 0.437 20 N N 0.979 119.666 118.700 -0.021 0.000 2.062 20 N HA -0.237 4.527 4.740 0.040 0.000 0.191 20 N C 1.764 177.262 175.510 -0.020 0.000 1.042 20 N CA 3.047 56.085 53.050 -0.020 0.000 0.845 20 N CB 0.196 38.618 38.487 -0.108 0.000 1.024 20 N HN -0.214 7.950 8.380 -0.054 0.184 0.424 21 E N -0.968 119.198 120.200 -0.057 0.000 2.209 21 E HA -0.258 4.066 4.350 -0.044 0.000 0.196 21 E C 2.064 178.606 176.600 -0.096 0.000 0.993 21 E CA 2.269 58.631 56.400 -0.063 0.000 0.819 21 E CB -0.451 29.208 29.700 -0.068 0.000 0.745 21 E HN -0.588 7.731 8.360 -0.069 0.000 0.477 22 V N -2.596 117.224 119.914 -0.156 0.000 2.453 22 V HA -0.274 3.657 4.120 -0.316 0.000 0.247 22 V C 0.407 176.233 176.094 -0.447 0.000 1.048 22 V CA 3.989 66.074 62.300 -0.358 0.000 1.049 22 V CB 0.674 32.214 31.823 -0.472 0.000 0.672 22 V HN -0.191 7.705 8.190 -0.125 0.219 0.457 23 F N -5.227 114.749 119.950 0.044 0.000 2.671 23 F HA 0.173 4.776 4.527 0.051 -0.046 0.303 23 F C 1.993 177.828 175.800 0.058 0.000 0.935 23 F CA 1.028 59.074 58.000 0.076 0.000 1.136 23 F CB 1.248 40.358 39.000 0.182 0.000 0.929 23 F HN -0.094 8.044 8.300 0.044 0.188 0.659 24 N N 1.738 120.579 118.700 0.235 0.000 2.322 24 N HA -0.300 4.782 4.740 0.199 -0.223 0.189 24 N C 1.354 176.929 175.510 0.108 0.000 1.012 24 N CA 3.210 56.355 53.050 0.159 0.000 0.880 24 N CB -0.125 38.414 38.487 0.087 0.000 0.967 24 N HN -0.213 8.204 8.380 0.207 0.087 0.439 25 K N -3.262 117.186 120.400 0.081 0.000 2.067 25 K HA -0.131 4.214 4.320 0.042 0.000 0.203 25 K C 0.644 177.267 176.600 0.038 0.000 1.048 25 K CA 2.754 59.069 56.287 0.046 0.000 0.954 25 K CB 0.436 32.950 32.500 0.023 0.000 0.737 25 K HN -0.693 7.553 8.250 0.085 0.055 0.444 26 E N -6.540 113.690 120.200 0.050 0.000 2.550 26 E HA 0.130 4.473 4.350 -0.012 0.000 0.206 26 E C 0.957 177.546 176.600 -0.018 0.000 0.845 26 E CA -0.290 56.117 56.400 0.011 0.000 1.461 26 E CB 1.552 31.258 29.700 0.010 0.000 1.452 26 E HN -0.360 7.963 8.360 0.089 0.091 0.780 27 G N 0.936 109.805 108.800 0.115 0.000 2.496 27 G HA2 -0.159 3.750 3.960 -0.086 0.000 0.214 27 G HA3 -0.159 4.266 3.960 0.775 0.000 0.214 27 G C -0.683 173.945 174.900 -0.452 0.000 1.234 27 G CA 0.893 46.046 45.100 0.088 0.000 0.807 27 G HN -0.163 8.182 8.290 0.202 0.066 0.543 28 Y N -4.844 115.524 120.300 0.113 0.000 2.656 28 Y HA -0.041 4.531 4.550 0.015 -0.013 0.334 28 Y C -1.368 174.594 175.900 0.103 0.000 1.179 28 Y CA -1.196 56.918 58.100 0.025 0.000 1.050 28 Y CB 2.713 41.103 38.460 -0.116 0.000 1.308 28 Y HN -0.522 7.806 8.280 0.379 0.179 0.456 29 Q N 3.129 123.088 119.800 0.265 0.000 3.151 29 Q HA 0.033 4.495 4.340 0.203 0.000 0.277 29 Q C 0.032 176.180 176.000 0.247 0.000 1.343 29 Q CA -1.537 54.399 55.803 0.221 0.000 0.925 29 Q CB -2.031 26.815 28.738 0.180 0.000 1.771 29 Q HN 0.409 8.794 8.270 0.279 0.053 0.514 30 T N 0.113 114.817 114.554 0.250 0.000 2.752 30 T HA 0.201 4.859 4.350 0.199 -0.189 0.295 30 T C -0.757 174.061 174.700 0.196 0.000 0.923 30 T CA -0.217 62.016 62.100 0.222 0.000 1.112 30 T CB 0.177 69.202 68.868 0.261 0.000 0.884 30 T HN 0.191 8.529 8.240 0.266 0.062 0.525 31 F N 5.843 125.832 119.950 0.064 0.000 2.572 31 F HA 0.309 4.862 4.527 0.043 0.000 0.342 31 F C -2.002 173.817 175.800 0.031 0.000 1.064 31 F CA -1.768 56.258 58.000 0.043 0.000 1.008 31 F CB 4.444 43.464 39.000 0.033 0.000 1.303 31 F HN 0.395 8.871 8.300 0.294 0.000 0.492 32 Q N -0.519 119.338 119.800 0.095 0.000 2.274 32 Q HA 0.657 5.177 4.340 0.061 -0.143 0.260 32 Q C -2.052 174.060 176.000 0.187 0.000 0.974 32 Q CA -2.026 53.820 55.803 0.071 0.000 0.876 32 Q CB 2.692 31.382 28.738 -0.081 0.000 1.297 32 Q HN 0.161 8.347 8.270 -0.140 0.000 0.446 33 A N 2.076 124.961 122.820 0.109 0.000 2.398 33 A HA 0.400 4.787 4.320 0.112 0.000 0.301 33 A C -1.853 175.762 177.584 0.052 0.000 1.041 33 A CA -0.480 51.613 52.037 0.093 0.000 0.711 33 A CB 3.028 22.079 19.000 0.086 0.000 1.240 33 A HN 0.682 8.877 8.150 0.075 0.000 0.420 34 A N 2.492 125.337 122.820 0.042 0.000 2.147 34 A HA 0.160 4.493 4.320 0.022 0.000 0.211 34 A C -1.381 176.220 177.584 0.028 0.000 1.160 34 A CA 0.396 52.449 52.037 0.026 0.000 0.781 34 A CB 0.595 19.605 19.000 0.017 0.000 0.842 34 A HN 0.522 8.701 8.150 0.050 0.000 0.475 35 N N -4.529 114.190 118.700 0.031 0.000 2.416 35 N HA 0.058 4.814 4.740 0.026 0.000 0.276 35 N C 0.622 176.148 175.510 0.028 0.000 1.261 35 N CA -0.784 52.282 53.050 0.027 0.000 0.790 35 N CB 2.168 40.668 38.487 0.021 0.000 1.554 35 N HN -0.653 7.718 8.380 0.037 0.031 0.481 36 G N 0.337 109.152 108.800 0.024 0.000 2.448 36 G HA2 -0.253 3.723 3.960 0.026 0.000 0.219 36 G HA3 -0.253 3.719 3.960 0.020 0.000 0.219 36 G C 1.150 176.059 174.900 0.016 0.000 1.127 36 G CA 1.767 46.880 45.100 0.022 0.000 0.766 36 G HN 0.649 8.953 8.290 0.023 0.000 0.552 37 L N -0.220 121.011 121.223 0.014 0.000 2.093 37 L HA -0.215 4.127 4.340 0.005 0.000 0.208 37 L C 1.964 178.838 176.870 0.006 0.000 1.085 37 L CA 2.524 57.368 54.840 0.008 0.000 0.755 37 L CB -0.330 41.734 42.059 0.008 0.000 0.904 37 L HN -0.293 7.919 8.230 0.015 0.027 0.435 38 Q N 0.215 120.024 119.800 0.015 0.000 2.124 38 Q HA -0.260 4.280 4.340 0.009 -0.196 0.202 38 Q C 2.492 178.500 176.000 0.012 0.000 0.977 38 Q CA 3.037 58.851 55.803 0.018 0.000 0.850 38 Q CB -0.447 28.314 28.738 0.039 0.000 0.901 38 Q HN 0.270 8.454 8.270 0.019 0.097 0.429 39 A N -0.771 122.062 122.820 0.021 0.000 1.969 39 A HA -0.256 4.081 4.320 0.028 0.000 0.218 39 A C 1.891 179.472 177.584 -0.006 0.000 1.169 39 A CA 2.995 55.043 52.037 0.019 0.000 0.635 39 A CB -0.728 18.290 19.000 0.030 0.000 0.810 39 A HN -0.073 7.992 8.150 0.026 0.100 0.445 40 L N -0.938 120.282 121.223 -0.006 0.000 2.093 40 L HA -0.264 4.069 4.340 -0.012 0.000 0.208 40 L C 1.385 178.238 176.870 -0.030 0.000 1.085 40 L CA 2.673 57.504 54.840 -0.014 0.000 0.755 40 L CB -0.322 41.733 42.059 -0.007 0.000 0.904 40 L HN -0.024 7.989 8.230 0.001 0.217 0.435 41 D N 0.069 120.448 120.400 -0.035 0.000 2.106 41 D HA -0.343 4.269 4.640 -0.047 0.000 0.191 41 D C 2.691 178.931 176.300 -0.100 0.000 0.997 41 D CA 4.003 57.968 54.000 -0.057 0.000 0.834 41 D CB -0.093 40.676 40.800 -0.052 0.000 0.956 41 D HN -0.001 8.167 8.370 -0.023 0.188 0.448 42 I N -1.443 119.047 120.570 -0.133 0.000 2.353 42 I HA -0.236 3.761 4.170 -0.289 0.000 0.248 42 I C 1.805 177.847 176.117 -0.125 0.000 1.119 42 I CA 1.442 62.612 61.300 -0.217 0.000 1.417 42 I CB -1.122 36.699 38.000 -0.299 0.000 1.078 42 I HN -0.199 7.953 8.210 -0.097 0.000 0.421 43 V N 0.633 120.507 119.914 -0.067 0.000 2.759 43 V HA -0.322 3.779 4.120 -0.032 0.000 0.256 43 V C 1.938 178.010 176.094 -0.036 0.000 1.080 43 V CA 3.804 66.081 62.300 -0.037 0.000 1.101 43 V CB -0.796 31.017 31.823 -0.016 0.000 0.698 43 V HN 0.442 8.413 8.190 -0.056 0.185 0.477 44 T N -0.275 114.251 114.554 -0.046 0.000 3.037 44 T HA -0.083 4.251 4.350 -0.027 0.000 0.251 44 T C 1.329 176.000 174.700 -0.049 0.000 1.079 44 T CA 2.525 64.603 62.100 -0.038 0.000 1.067 44 T CB -0.420 68.430 68.868 -0.030 0.000 0.948 44 T HN -0.106 7.976 8.240 -0.054 0.125 0.496 45 K N 1.363 121.716 120.400 -0.078 0.000 2.056 45 K HA -0.111 4.169 4.320 -0.068 0.000 0.205 45 K C 1.560 178.108 176.600 -0.086 0.000 1.035 45 K CA 2.916 59.147 56.287 -0.093 0.000 0.955 45 K CB 0.436 32.847 32.500 -0.148 0.000 0.769 45 K HN -0.192 7.877 8.250 -0.094 0.125 0.447 46 E N -3.858 116.274 120.200 -0.114 0.000 2.364 46 E HA 0.071 4.390 4.350 -0.052 0.000 0.196 46 E C -0.286 176.295 176.600 -0.031 0.000 0.990 46 E CA -0.488 55.867 56.400 -0.075 0.000 0.886 46 E CB 0.797 30.432 29.700 -0.109 0.000 0.866 46 E HN -0.126 8.028 8.360 -0.156 0.112 0.493 47 R N -3.946 116.533 120.500 -0.036 0.000 3.209 47 R HA -0.302 4.154 4.340 -0.014 -0.125 0.252 47 R C -2.951 173.356 176.300 0.012 0.000 0.958 47 R CA -0.110 55.984 56.100 -0.010 0.000 0.651 47 R CB -2.929 27.370 30.300 -0.001 0.000 1.142 47 R HN -0.131 8.103 8.270 -0.061 0.000 0.441 48 P HA -0.121 4.337 4.420 0.064 0.000 0.267 48 P C -1.013 176.308 177.300 0.035 0.000 1.200 48 P CA -0.137 62.989 63.100 0.043 0.000 0.772 48 P CB 0.358 32.090 31.700 0.052 0.000 0.855 49 D N -1.011 119.415 120.400 0.044 0.000 2.213 49 D HA -0.036 4.627 4.640 0.039 0.000 0.205 49 D C -0.347 175.959 176.300 0.010 0.000 0.961 49 D CA 2.724 56.746 54.000 0.037 0.000 0.853 49 D CB 1.352 42.190 40.800 0.062 0.000 0.967 49 D HN -0.001 8.273 8.370 0.063 0.134 0.496 50 L N -3.348 117.858 121.223 -0.028 0.000 2.334 50 L HA 0.464 4.917 4.340 -0.019 -0.125 0.273 50 L C -1.384 175.467 176.870 -0.032 0.000 1.013 50 L CA -1.020 53.788 54.840 -0.053 0.000 0.816 50 L CB 3.074 45.038 42.059 -0.158 0.000 1.278 50 L HN -0.140 7.965 8.230 -0.029 0.108 0.431 51 V N 1.095 120.995 119.914 -0.023 0.000 2.588 51 V HA 0.299 4.531 4.120 0.008 -0.106 0.304 51 V C -1.971 174.120 176.094 -0.004 0.000 1.042 51 V CA -1.361 60.938 62.300 -0.003 0.000 0.877 51 V CB 3.159 34.987 31.823 0.008 0.000 0.996 51 V HN 1.016 9.190 8.190 -0.027 0.000 0.425 52 L N 7.069 128.301 121.223 0.015 0.000 2.262 52 L HA 0.404 4.918 4.340 0.028 -0.157 0.288 52 L C -1.862 175.033 176.870 0.042 0.000 1.035 52 L CA -1.031 53.828 54.840 0.031 0.000 0.820 52 L CB 1.290 43.373 42.059 0.040 0.000 1.204 52 L HN 0.991 9.096 8.230 0.024 0.139 0.424 53 L N 5.180 126.430 121.223 0.046 0.000 2.356 53 L HA 0.412 4.779 4.340 0.044 0.000 0.277 53 L C -2.716 174.189 176.870 0.058 0.000 0.996 53 L CA -1.736 53.132 54.840 0.046 0.000 0.822 53 L CB 3.585 45.665 42.059 0.036 0.000 1.256 53 L HN 0.752 9.011 8.230 0.049 0.000 0.413 54 D N 5.812 126.245 120.400 0.055 0.000 2.349 54 D HA 0.350 5.033 4.640 0.071 0.000 0.232 54 D C -0.116 176.213 176.300 0.049 0.000 1.071 54 D CA -1.338 52.698 54.000 0.060 0.000 0.832 54 D CB 2.808 43.644 40.800 0.060 0.000 1.086 54 D HN 0.087 8.487 8.370 0.050 0.000 0.504 55 M N 6.561 126.190 119.600 0.048 0.000 2.492 55 M HA -0.086 4.521 4.480 0.033 -0.108 0.262 55 M C 0.099 176.421 176.300 0.037 0.000 1.090 55 M CA 1.280 56.603 55.300 0.037 0.000 1.110 55 M CB 0.106 32.725 32.600 0.032 0.000 1.407 55 M HN 0.507 8.831 8.290 0.056 0.000 0.470 56 K N -1.729 118.698 120.400 0.046 0.000 2.569 56 K HA -0.135 4.208 4.320 0.038 0.000 0.193 56 K C -0.471 176.152 176.600 0.039 0.000 1.026 56 K CA 0.113 56.426 56.287 0.043 0.000 1.093 56 K CB -0.572 31.960 32.500 0.053 0.000 0.849 56 K HN -0.354 8.201 8.250 0.054 -0.273 0.509 57 I N 2.302 122.895 120.570 0.037 0.000 2.471 57 I HA 0.105 4.296 4.170 0.035 0.000 0.286 57 I C -2.052 174.082 176.117 0.029 0.000 1.079 57 I CA -4.009 57.312 61.300 0.034 0.000 1.398 57 I CB 0.487 38.507 38.000 0.034 0.000 1.403 57 I HN -0.833 7.255 8.210 0.038 0.144 0.530 58 P HA 0.034 4.468 4.420 0.024 0.000 0.266 58 P C -0.723 176.590 177.300 0.023 0.000 1.215 58 P CA 0.310 63.425 63.100 0.025 0.000 0.763 58 P CB 0.089 31.805 31.700 0.027 0.000 0.806 59 G N 4.563 113.375 108.800 0.020 0.000 3.145 59 G HA2 -0.160 3.809 3.960 0.017 0.000 0.195 59 G HA3 -0.160 3.811 3.960 0.019 0.000 0.195 59 G C -1.634 173.276 174.900 0.016 0.000 2.278 59 G CA -0.065 45.045 45.100 0.018 0.000 1.441 59 G HN 0.255 8.556 8.290 0.019 0.000 0.452 60 M N 0.570 120.180 119.600 0.018 0.000 2.691 60 M HA 0.366 4.854 4.480 0.014 0.000 0.293 60 M C -2.349 173.961 176.300 0.017 0.000 1.259 60 M CA -1.905 53.405 55.300 0.016 0.000 0.827 60 M CB 3.504 36.113 32.600 0.015 0.000 1.753 60 M HN -0.358 7.944 8.290 0.020 0.000 0.465 61 D N 1.466 121.874 120.400 0.015 0.000 2.422 61 D HA 0.080 4.731 4.640 0.018 0.000 0.227 61 D C 1.182 177.492 176.300 0.017 0.000 1.190 61 D CA 0.251 54.260 54.000 0.016 0.000 0.905 61 D CB -0.362 40.445 40.800 0.012 0.000 1.034 61 D HN 0.169 8.547 8.370 0.012 0.000 0.507 62 G N 2.880 111.693 108.800 0.021 0.000 2.485 62 G HA2 -0.335 3.637 3.960 0.021 0.000 0.221 62 G HA3 -0.335 3.642 3.960 0.028 0.000 0.221 62 G C 0.625 175.536 174.900 0.020 0.000 1.115 62 G CA 1.921 47.035 45.100 0.023 0.000 0.751 62 G HN 0.069 8.374 8.290 0.024 0.000 0.567 63 I N 1.909 122.490 120.570 0.018 0.000 2.087 63 I HA -0.470 3.799 4.170 0.014 -0.090 0.240 63 I C 1.223 177.345 176.117 0.008 0.000 1.054 63 I CA 2.924 64.231 61.300 0.012 0.000 1.311 63 I CB 0.097 38.102 38.000 0.008 0.000 1.024 63 I HN -0.171 8.029 8.210 0.020 0.022 0.402 64 E N -1.660 118.544 120.200 0.007 0.000 2.085 64 E HA -0.346 4.006 4.350 0.002 0.000 0.194 64 E C 2.512 179.115 176.600 0.005 0.000 0.994 64 E CA 3.062 59.465 56.400 0.004 0.000 0.801 64 E CB -0.538 29.164 29.700 0.004 0.000 0.743 64 E HN -0.601 7.764 8.360 0.008 0.000 0.453 65 I N -0.972 119.603 120.570 0.008 0.000 2.202 65 I HA -0.369 3.804 4.170 0.006 0.000 0.242 65 I C 2.150 178.272 176.117 0.009 0.000 1.091 65 I CA 3.428 64.733 61.300 0.009 0.000 1.368 65 I CB -0.241 37.766 38.000 0.012 0.000 1.058 65 I HN -0.879 7.235 8.210 0.010 0.102 0.410 66 L N -2.111 119.118 121.223 0.011 0.000 2.131 66 L HA -0.315 4.031 4.340 0.010 0.000 0.210 66 L C 1.449 178.323 176.870 0.006 0.000 1.092 66 L CA 3.891 58.737 54.840 0.010 0.000 0.759 66 L CB -1.349 40.717 42.059 0.013 0.000 0.903 66 L HN 0.223 8.460 8.230 0.013 0.000 0.435 67 K N -0.258 120.144 120.400 0.004 0.000 2.009 67 K HA -0.441 3.879 4.320 0.001 0.000 0.210 67 K C 2.613 179.214 176.600 0.002 0.000 1.049 67 K CA 3.963 60.251 56.287 0.002 0.000 0.929 67 K CB -0.560 31.939 32.500 -0.001 0.000 0.714 67 K HN -0.213 8.032 8.250 0.005 0.007 0.440 68 R N -0.305 120.196 120.500 0.002 0.000 2.105 68 R HA -0.344 3.997 4.340 0.001 0.000 0.239 68 R C 2.430 178.731 176.300 0.003 0.000 1.135 68 R CA 3.195 59.296 56.100 0.002 0.000 0.967 68 R CB -0.144 30.157 30.300 0.002 0.000 0.861 68 R HN -0.292 7.980 8.270 0.003 0.000 0.442 69 M N -1.716 117.887 119.600 0.005 0.000 2.065 69 M HA -0.353 4.130 4.480 0.005 0.000 0.259 69 M C 2.369 178.673 176.300 0.007 0.000 1.069 69 M CA 2.883 58.187 55.300 0.006 0.000 1.110 69 M CB -0.872 31.732 32.600 0.008 0.000 1.328 69 M HN -0.026 8.153 8.290 0.005 0.114 0.405 70 K N -2.307 118.098 120.400 0.007 0.000 2.103 70 K HA -0.259 4.068 4.320 0.012 0.000 0.207 70 K C 2.374 178.977 176.600 0.006 0.000 1.048 70 K CA 2.839 59.131 56.287 0.009 0.000 0.930 70 K CB -0.699 31.806 32.500 0.008 0.000 0.716 70 K HN -0.497 7.757 8.250 0.007 0.000 0.444 71 V N -3.041 116.875 119.914 0.003 0.000 2.759 71 V HA -0.267 3.854 4.120 0.001 0.000 0.256 71 V C 1.214 177.309 176.094 0.002 0.000 1.080 71 V CA 2.294 64.595 62.300 0.001 0.000 1.101 71 V CB -0.016 31.807 31.823 0.000 0.000 0.698 71 V HN -0.535 7.550 8.190 0.003 0.107 0.477 72 I N -1.247 119.325 120.570 0.003 0.000 2.494 72 I HA -0.248 3.923 4.170 0.001 0.000 0.250 72 I C 0.553 176.672 176.117 0.004 0.000 1.112 72 I CA 2.356 63.658 61.300 0.003 0.000 1.438 72 I CB 0.622 38.623 38.000 0.002 0.000 1.111 72 I HN -0.391 7.640 8.210 0.004 0.181 0.431 73 D N -2.100 118.305 120.400 0.007 0.000 3.084 73 D HA 0.061 4.706 4.640 0.009 0.000 0.294 73 D C -0.312 175.994 176.300 0.010 0.000 1.165 73 D CA 0.506 54.512 54.000 0.010 0.000 1.008 73 D CB 2.467 43.276 40.800 0.015 0.000 1.266 73 D HN -0.483 7.891 8.370 0.007 0.000 0.449 74 E N -5.507 114.700 120.200 0.011 0.000 4.129 74 E HA -0.370 4.028 4.350 0.011 -0.041 0.354 74 E C -1.031 175.578 176.600 0.015 0.000 0.673 74 E CA 1.625 58.031 56.400 0.010 0.000 1.347 74 E CB -1.643 28.058 29.700 0.001 0.000 1.722 74 E HN 0.403 8.771 8.360 0.013 0.000 0.410 75 N N -2.922 115.791 118.700 0.022 0.000 2.382 75 N HA 0.057 4.815 4.740 0.030 0.000 0.200 75 N C -1.137 174.399 175.510 0.042 0.000 1.122 75 N CA 0.619 53.687 53.050 0.031 0.000 0.870 75 N CB 1.671 40.178 38.487 0.032 0.000 1.176 75 N HN -0.500 7.901 8.380 0.020 -0.009 0.474 76 I N 2.884 123.475 120.570 0.035 0.000 2.742 76 I HA -0.153 4.251 4.170 0.037 -0.212 0.287 76 I C -0.797 175.347 176.117 0.045 0.000 1.186 76 I CA 0.783 62.104 61.300 0.035 0.000 1.417 76 I CB 0.484 38.498 38.000 0.023 0.000 1.377 76 I HN -0.943 7.378 8.210 0.028 -0.095 0.556 77 R N 10.223 130.758 120.500 0.058 0.000 2.272 77 R HA 0.039 4.444 4.340 0.108 0.000 0.334 77 R C -0.843 175.462 176.300 0.009 0.000 1.117 77 R CA -2.462 53.687 56.100 0.083 0.000 0.966 77 R CB -1.891 28.522 30.300 0.189 0.000 1.049 77 R HN 0.054 8.354 8.270 0.051 0.000 0.477 78 V N 1.667 121.580 119.914 -0.000 0.000 2.389 78 V HA 0.190 4.303 4.120 -0.013 0.000 0.264 78 V C -1.633 174.428 176.094 -0.054 0.000 1.049 78 V CA -0.385 61.905 62.300 -0.017 0.000 0.932 78 V CB 0.037 31.859 31.823 -0.000 0.000 1.011 78 V HN -0.026 8.176 8.190 0.020 0.000 0.475 79 I N 6.799 127.333 120.570 -0.060 0.000 2.441 79 I HA 0.507 4.699 4.170 -0.123 -0.096 0.295 79 I C -1.554 174.569 176.117 0.011 0.000 0.994 79 I CA -2.651 58.603 61.300 -0.076 0.000 1.144 79 I CB 2.097 40.031 38.000 -0.109 0.000 1.314 79 I HN 1.027 9.108 8.210 -0.038 0.106 0.445 80 I N 5.860 126.458 120.570 0.047 0.000 2.378 80 I HA 0.510 4.869 4.170 0.080 -0.140 0.291 80 I C -1.527 174.697 176.117 0.179 0.000 0.992 80 I CA -2.155 59.204 61.300 0.099 0.000 1.154 80 I CB 3.137 41.197 38.000 0.099 0.000 1.315 80 I HN 0.878 9.100 8.210 0.019 0.000 0.448 81 M N 4.933 124.632 119.600 0.166 0.000 2.596 81 M HA 0.597 5.383 4.480 0.298 -0.128 0.364 81 M C -1.256 175.139 176.300 0.158 0.000 1.158 81 M CA -0.758 54.661 55.300 0.199 0.000 0.940 81 M CB 0.530 33.215 32.600 0.142 0.000 1.388 81 M HN 0.561 8.925 8.290 0.122 0.000 0.522 82 T N 1.769 116.413 114.554 0.149 0.000 2.765 82 T HA 0.316 4.846 4.350 0.116 -0.111 0.251 82 T C -1.176 173.621 174.700 0.162 0.000 1.027 82 T CA -2.266 59.910 62.100 0.126 0.000 1.030 82 T CB 1.798 70.719 68.868 0.088 0.000 1.935 82 T HN -0.761 7.490 8.240 0.152 0.081 0.563 83 A N 0.962 123.856 122.820 0.124 0.000 2.535 83 A HA -0.048 4.385 4.320 0.189 0.000 0.290 83 A C 0.127 177.783 177.584 0.121 0.000 1.270 83 A CA 0.421 52.534 52.037 0.128 0.000 0.937 83 A CB -0.811 18.221 19.000 0.052 0.000 1.096 83 A HN 0.499 8.703 8.150 0.090 0.000 0.534 84 Y N 2.565 122.874 120.300 0.016 0.000 2.680 84 Y HA -0.246 4.298 4.550 -0.010 0.000 0.303 84 Y C 0.294 176.127 175.900 -0.112 0.000 1.166 84 Y CA -1.133 56.953 58.100 -0.022 0.000 1.344 84 Y CB -0.937 37.546 38.460 0.039 0.000 1.002 84 Y HN -0.113 8.512 8.280 0.575 0.000 0.537 85 G N -0.719 107.770 108.800 -0.519 0.000 3.234 85 G HA2 -0.124 3.471 3.960 -0.607 0.000 0.221 85 G HA3 -0.124 3.593 3.960 -0.405 0.000 0.221 85 G C -0.015 174.742 174.900 -0.238 0.000 1.229 85 G CA 0.130 44.950 45.100 -0.468 0.000 0.909 85 G HN 0.282 8.310 8.290 -0.327 0.066 0.510 86 E N 0.957 121.059 120.200 -0.165 0.000 2.442 86 E HA -0.037 4.261 4.350 -0.086 0.000 0.195 86 E C 0.401 176.940 176.600 -0.102 0.000 1.030 86 E CA 1.145 57.488 56.400 -0.094 0.000 0.869 86 E CB 0.098 29.776 29.700 -0.037 0.000 0.857 86 E HN -0.347 7.776 8.360 -0.154 0.145 0.505 87 L N -4.832 116.297 121.223 -0.156 0.000 2.551 87 L HA 0.000 4.281 4.340 -0.098 0.000 0.228 87 L C 0.442 177.232 176.870 -0.132 0.000 1.153 87 L CA 2.416 57.168 54.840 -0.146 0.000 0.851 87 L CB -0.744 41.185 42.059 -0.216 0.000 0.959 87 L HN -0.753 7.323 8.230 -0.211 0.028 0.451 88 D N -0.824 119.489 120.400 -0.146 0.000 2.527 88 D HA -0.168 4.411 4.640 -0.102 0.000 0.249 88 D C 0.630 176.879 176.300 -0.084 0.000 1.029 88 D CA 2.485 56.415 54.000 -0.117 0.000 0.951 88 D CB 1.076 41.792 40.800 -0.139 0.000 1.093 88 D HN -0.886 7.269 8.370 -0.177 0.108 0.464 89 M N 0.289 119.839 119.600 -0.083 0.000 2.115 89 M HA -0.210 4.239 4.480 -0.051 0.000 0.261 89 M C 1.191 177.465 176.300 -0.044 0.000 1.079 89 M CA 3.926 59.192 55.300 -0.057 0.000 1.143 89 M CB 0.363 32.931 32.600 -0.053 0.000 1.332 89 M HN -0.248 7.980 8.290 -0.102 0.000 0.421 90 A N -2.004 120.790 122.820 -0.043 0.000 1.930 90 A HA -0.323 3.983 4.320 -0.022 0.000 0.217 90 A C 1.939 179.506 177.584 -0.028 0.000 1.175 90 A CA 2.863 54.882 52.037 -0.029 0.000 0.627 90 A CB -0.818 18.168 19.000 -0.022 0.000 0.815 90 A HN -0.628 7.387 8.150 -0.054 0.103 0.443 91 Q N -1.027 118.751 119.800 -0.037 0.000 2.020 91 Q HA -0.310 4.020 4.340 -0.024 -0.004 0.202 91 Q C 2.666 178.649 176.000 -0.028 0.000 0.982 91 Q CA 3.162 58.945 55.803 -0.033 0.000 0.838 91 Q CB -0.243 28.470 28.738 -0.042 0.000 0.899 91 Q HN 0.266 8.506 8.270 -0.050 0.000 0.423 92 E N -0.390 119.790 120.200 -0.033 0.000 2.268 92 E HA -0.186 4.149 4.350 -0.025 0.000 0.195 92 E C 1.599 178.185 176.600 -0.022 0.000 0.995 92 E CA 1.882 58.265 56.400 -0.028 0.000 0.836 92 E CB -0.312 29.369 29.700 -0.032 0.000 0.763 92 E HN -0.573 7.762 8.360 -0.041 0.000 0.491 93 S N -2.756 112.931 115.700 -0.022 0.000 2.402 93 S HA -0.165 4.295 4.470 -0.017 0.000 0.229 93 S C 0.044 174.636 174.600 -0.013 0.000 1.021 93 S CA 2.572 60.762 58.200 -0.017 0.000 0.974 93 S CB 0.382 63.572 63.200 -0.017 0.000 0.800 93 S HN -0.240 7.932 8.310 -0.026 0.122 0.484 94 K N -1.741 118.650 120.400 -0.013 0.000 2.774 94 K HA 0.212 4.527 4.320 -0.009 0.000 0.242 94 K C -0.053 176.541 176.600 -0.010 0.000 1.832 94 K CA 0.286 56.567 56.287 -0.010 0.000 1.017 94 K CB 1.190 33.685 32.500 -0.008 0.000 2.161 94 K HN -0.599 7.508 8.250 -0.016 0.133 0.378 95 E N -0.888 119.307 120.200 -0.010 0.000 3.567 95 E HA 0.052 4.397 4.350 -0.009 0.000 0.207 95 E C -0.100 176.495 176.600 -0.009 0.000 1.278 95 E CA 0.432 56.828 56.400 -0.008 0.000 1.316 95 E CB 1.068 30.766 29.700 -0.005 0.000 2.414 95 E HN -0.089 8.265 8.360 -0.010 0.000 0.544 96 L N -1.580 119.639 121.223 -0.006 0.000 2.286 96 L HA 0.166 4.503 4.340 -0.004 0.000 0.203 96 L C 0.447 177.310 176.870 -0.011 0.000 1.068 96 L CA 0.412 55.249 54.840 -0.004 0.000 0.811 96 L CB 1.023 43.085 42.059 0.005 0.000 0.989 96 L HN -0.030 8.198 8.230 -0.004 0.000 0.467 97 G N -3.859 104.934 108.800 -0.011 0.000 2.160 97 G HA2 -0.373 3.579 3.960 -0.014 0.000 0.251 97 G HA3 -0.373 3.629 3.960 -0.030 -0.059 0.251 97 G C -1.297 173.597 174.900 -0.011 0.000 1.008 97 G CA -0.224 44.866 45.100 -0.018 0.000 0.724 97 G HN -0.016 8.270 8.290 -0.008 0.000 0.514 98 A N -3.814 119.005 122.820 -0.001 0.000 2.435 98 A HA -0.333 4.059 4.320 -0.001 -0.072 0.686 98 A C -1.205 176.386 177.584 0.011 0.000 0.138 98 A CA 0.907 52.946 52.037 0.003 0.000 0.024 98 A CB -0.425 18.581 19.000 0.010 0.000 3.974 98 A HN -0.602 7.502 8.150 -0.000 0.046 0.548 99 L N 1.029 122.243 121.223 -0.014 0.000 2.157 99 L HA 0.102 4.468 4.340 0.044 0.000 0.201 99 L C 1.062 177.920 176.870 -0.021 0.000 1.221 99 L CA 1.085 55.918 54.840 -0.011 0.000 0.915 99 L CB 0.965 42.998 42.059 -0.044 0.000 1.013 99 L HN 0.659 8.756 8.230 -0.044 0.107 0.522 100 T N -1.175 113.215 114.554 -0.274 0.000 2.902 100 T HA -0.124 3.947 4.350 -0.464 0.000 0.301 100 T C -1.492 173.012 174.700 -0.328 0.000 1.012 100 T CA 2.472 64.322 62.100 -0.416 0.000 1.151 100 T CB 0.214 68.741 68.868 -0.567 0.000 0.946 100 T HN 0.053 8.026 8.240 -0.444 0.000 0.542 101 H N 1.272 120.065 119.070 -0.462 0.000 2.747 101 H HA 0.989 5.666 4.556 -0.150 -0.211 0.371 101 H C -1.184 173.687 175.328 -0.761 0.000 1.161 101 H CA -2.539 53.303 56.048 -0.342 0.000 1.167 101 H CB 3.828 33.551 29.762 -0.065 0.000 1.732 101 H HN 0.239 7.714 8.280 -1.342 0.000 0.544 102 F N -2.336 117.657 119.950 0.071 0.000 2.622 102 F HA 0.094 4.492 4.527 -0.215 0.000 0.318 102 F C -0.915 174.878 175.800 -0.012 0.000 1.135 102 F CA -0.723 57.231 58.000 -0.076 0.000 1.015 102 F CB 3.329 42.289 39.000 -0.066 0.000 1.275 102 F HN -0.213 8.211 8.300 0.207 0.000 0.457 103 A N 0.426 123.275 122.820 0.047 0.000 2.218 103 A HA 0.110 4.888 4.320 0.254 -0.306 0.209 103 A C -0.678 176.987 177.584 0.136 0.000 1.168 103 A CA 0.153 52.274 52.037 0.140 0.000 0.804 103 A CB 0.852 19.918 19.000 0.109 0.000 0.834 103 A HN 0.118 8.185 8.150 -0.137 0.000 0.482 104 K N -2.027 118.455 120.400 0.136 0.000 2.427 104 K HA 0.366 4.755 4.320 0.115 0.000 0.252 104 K C -2.950 173.727 176.600 0.129 0.000 0.931 104 K CA -3.649 52.716 56.287 0.130 0.000 0.793 104 K CB 1.942 34.529 32.500 0.144 0.000 1.211 104 K HN -0.598 7.681 8.250 0.164 0.069 0.426 105 P HA 0.035 4.484 4.420 0.048 0.000 0.271 105 P C -1.860 175.481 177.300 0.067 0.000 1.380 105 P CA 0.049 63.187 63.100 0.063 0.000 0.992 105 P CB -0.825 30.899 31.700 0.042 0.000 1.230 106 F N 4.479 124.360 119.950 -0.115 0.000 2.411 106 F HA 0.019 4.500 4.527 -0.077 0.000 0.324 106 F C -0.717 175.014 175.800 -0.113 0.000 1.086 106 F CA -1.274 56.654 58.000 -0.120 0.000 1.028 106 F CB 2.847 41.741 39.000 -0.177 0.000 1.284 106 F HN -0.502 7.847 8.300 0.083 0.000 0.501 107 D N 1.690 121.578 120.400 -0.853 0.000 2.525 107 D HA -0.028 4.403 4.640 -0.348 0.000 0.235 107 D C 1.040 177.280 176.300 -0.100 0.000 1.137 107 D CA 0.548 54.260 54.000 -0.481 0.000 0.868 107 D CB 0.876 41.288 40.800 -0.647 0.000 1.180 107 D HN -0.062 6.993 8.370 -2.191 0.000 0.465 108 I N 0.669 121.187 120.570 -0.086 0.000 2.567 108 I HA -0.330 3.831 4.170 -0.014 0.000 0.257 108 I C 1.022 177.139 176.117 0.001 0.000 1.184 108 I CA 1.767 63.047 61.300 -0.034 0.000 1.451 108 I CB -0.752 37.210 38.000 -0.063 0.000 1.089 108 I HN 0.287 8.424 8.210 -0.123 0.000 0.441 109 D N 1.253 121.657 120.400 0.007 0.000 2.104 109 D HA -0.408 4.240 4.640 0.012 0.000 0.194 109 D C 2.018 178.365 176.300 0.079 0.000 0.994 109 D CA 4.725 58.746 54.000 0.036 0.000 0.830 109 D CB -0.147 40.677 40.800 0.040 0.000 0.959 109 D HN 0.332 9.027 8.370 -0.025 -0.340 0.452 110 E N -0.962 119.317 120.200 0.132 0.000 2.268 110 E HA -0.234 4.153 4.350 0.061 0.000 0.195 110 E C 2.428 179.021 176.600 -0.012 0.000 0.995 110 E CA 2.538 58.982 56.400 0.074 0.000 0.836 110 E CB -0.244 29.496 29.700 0.066 0.000 0.763 110 E HN -0.655 7.830 8.360 0.208 0.000 0.491 111 I N -0.039 120.530 120.570 -0.002 0.000 2.277 111 I HA -0.372 3.710 4.170 -0.146 0.000 0.243 111 I C 1.403 177.605 176.117 0.142 0.000 1.094 111 I CA 2.833 64.124 61.300 -0.014 0.000 1.393 111 I CB -0.151 37.850 38.000 0.001 0.000 1.078 111 I HN -0.798 7.256 8.210 0.041 0.181 0.417 112 R N -0.719 119.910 120.500 0.216 0.000 2.096 112 R HA -0.414 4.359 4.340 0.721 0.000 0.235 112 R C 2.025 178.487 176.300 0.271 0.000 1.127 112 R CA 3.712 60.056 56.100 0.406 0.000 0.968 112 R CB -0.944 29.509 30.300 0.254 0.000 0.861 112 R HN 0.548 8.794 8.270 0.135 0.106 0.440 113 D N 0.308 120.805 120.400 0.161 0.000 2.097 113 D HA -0.279 4.438 4.640 0.129 0.000 0.195 113 D C 1.759 178.140 176.300 0.135 0.000 0.989 113 D CA 3.271 57.347 54.000 0.127 0.000 0.827 113 D CB -0.020 40.833 40.800 0.089 0.000 0.966 113 D HN -0.268 8.177 8.370 0.129 0.003 0.456 114 A N -1.153 121.749 122.820 0.136 0.000 1.940 114 A HA -0.260 4.174 4.320 0.190 0.000 0.219 114 A C 2.247 179.938 177.584 0.178 0.000 1.176 114 A CA 2.888 55.036 52.037 0.185 0.000 0.631 114 A CB -0.624 18.530 19.000 0.258 0.000 0.814 114 A HN -0.119 7.911 8.150 0.104 0.182 0.446 115 V N -1.379 118.623 119.914 0.148 0.000 2.261 115 V HA -0.625 3.546 4.120 0.085 0.000 0.246 115 V C 1.702 177.875 176.094 0.130 0.000 1.047 115 V CA 4.376 66.734 62.300 0.097 0.000 1.015 115 V CB -0.134 31.681 31.823 -0.013 0.000 0.642 115 V HN 0.304 8.393 8.190 0.159 0.196 0.446 116 K N -4.155 116.332 120.400 0.144 0.000 2.525 116 K HA -0.104 4.284 4.320 0.113 0.000 0.192 116 K C 1.360 178.020 176.600 0.099 0.000 1.029 116 K CA 2.038 58.398 56.287 0.122 0.000 1.029 116 K CB -0.572 32.004 32.500 0.128 0.000 0.814 116 K HN -0.401 7.949 8.250 0.167 0.000 0.503 117 K N -1.488 118.984 120.400 0.120 0.000 2.128 117 K HA -0.107 4.260 4.320 0.077 0.000 0.202 117 K C 1.194 177.864 176.600 0.118 0.000 1.050 117 K CA 1.463 57.814 56.287 0.107 0.000 0.966 117 K CB 0.023 32.592 32.500 0.115 0.000 0.759 117 K HN -0.264 7.888 8.250 0.142 0.183 0.454 118 Y N -0.222 120.089 120.300 0.019 0.000 2.397 118 Y HA -0.074 4.474 4.550 -0.004 0.000 0.292 118 Y C -0.107 175.794 175.900 0.001 0.000 1.115 118 Y CA 0.664 58.764 58.100 0.001 0.000 1.208 118 Y CB 1.404 39.858 38.460 -0.009 0.000 1.046 118 Y HN -0.469 7.963 8.280 0.254 0.000 0.552 119 L N -0.933 120.227 121.223 -0.105 0.000 2.483 119 L HA 0.148 4.269 4.340 -0.364 0.000 0.275 119 L C -0.769 175.990 176.870 -0.184 0.000 1.220 119 L CA -0.989 53.743 54.840 -0.181 0.000 0.833 119 L CB -1.985 40.085 42.059 0.018 0.000 1.102 119 L HN -0.523 7.752 8.230 0.074 0.000 0.490 120 P HA -0.230 4.095 4.420 -0.158 0.000 0.208 120 P C -0.543 176.721 177.300 -0.061 0.000 1.189 120 P CA 0.784 63.812 63.100 -0.120 0.000 0.931 120 P CB 0.221 31.880 31.700 -0.068 0.000 0.783 121 L N -3.073 118.132 121.223 -0.030 0.000 4.179 121 L HA -0.319 4.014 4.340 -0.011 0.000 0.418 121 L C -0.667 176.197 176.870 -0.010 0.000 1.168 121 L CA 0.206 55.037 54.840 -0.015 0.000 0.972 121 L CB -1.254 40.799 42.059 -0.010 0.000 2.005 121 L HN 0.056 8.272 8.230 -0.023 0.000 0.935 122 K N -2.077 118.319 120.400 -0.006 0.000 2.762 122 K HA 0.094 4.417 4.320 0.005 0.000 0.292 122 K C -0.778 175.835 176.600 0.022 0.000 1.008 122 K CA -0.462 55.829 56.287 0.007 0.000 1.142 122 K CB 0.704 33.209 32.500 0.009 0.000 1.490 122 K HN -0.609 7.590 8.250 -0.010 0.046 0.581 123 S N -2.391 113.333 115.700 0.040 0.000 2.427 123 S HA -0.100 4.396 4.470 0.043 0.000 0.224 123 S C 0.861 175.518 174.600 0.094 0.000 1.047 123 S CA 2.035 60.270 58.200 0.059 0.000 0.953 123 S CB 0.277 63.518 63.200 0.068 0.000 0.824 123 S HN -0.099 8.234 8.310 0.039 0.000 0.502 124 N N -0.010 118.751 118.700 0.101 0.000 2.424 124 N HA -0.089 4.754 4.740 0.172 0.000 0.178 124 N C 0.367 175.953 175.510 0.127 0.000 1.060 124 N CA 0.393 53.525 53.050 0.136 0.000 0.901 124 N CB 0.256 38.824 38.487 0.136 0.000 0.979 124 N HN -0.067 8.362 8.380 0.080 0.000 0.451 125 L N -4.082 117.192 121.223 0.085 0.000 4.244 125 L HA -0.660 3.702 4.340 0.037 0.000 0.053 125 L C 0.981 177.897 176.870 0.078 0.000 3.875 125 L CA 2.688 57.568 54.840 0.068 0.000 1.095 125 L CB -1.501 40.604 42.059 0.077 0.000 3.276 125 L HN -0.306 7.915 8.230 0.067 0.049 0.889 126 E N -1.310 118.961 120.200 0.118 0.000 2.067 126 E HA -0.053 4.351 4.350 0.091 0.000 0.194 126 E C 0.262 176.982 176.600 0.200 0.000 0.950 126 E CA 1.286 57.764 56.400 0.131 0.000 0.872 126 E CB 1.136 30.920 29.700 0.139 0.000 0.877 126 E HN -0.172 8.271 8.360 0.139 0.000 0.470 127 H N -1.355 117.766 119.070 0.084 0.000 2.826 127 H HA 0.195 4.911 4.556 0.055 -0.127 0.255 127 H C -1.992 173.336 175.328 -0.000 0.000 1.427 127 H CA 0.172 56.243 56.048 0.039 0.000 1.521 127 H CB 0.075 29.831 29.762 -0.011 0.000 1.934 127 H HN -0.153 8.267 8.280 0.234 0.000 0.644 128 H N 3.663 122.688 119.070 -0.076 0.000 3.273 128 H HA 0.105 4.472 4.556 -0.315 0.000 0.312 128 H C -1.895 173.435 175.328 0.002 0.000 1.301 128 H CA -0.021 55.933 56.048 -0.157 0.000 1.578 128 H CB 2.592 32.259 29.762 -0.158 0.000 2.161 128 H HN -0.363 8.217 8.280 0.138 -0.217 0.399 129 H N 5.287 124.450 119.070 0.156 0.000 2.878 129 H HA 0.115 4.798 4.556 0.211 0.000 0.290 129 H C -0.444 175.094 175.328 0.350 0.000 1.065 129 H CA 0.139 56.308 56.048 0.202 0.000 1.477 129 H CB -0.178 29.639 29.762 0.091 0.000 1.484 129 H HN 0.276 8.508 8.280 -0.080 0.000 0.504 130 H N 0.630 119.814 119.070 0.190 0.000 3.665 130 H HA -0.302 4.340 4.556 0.144 0.000 0.316 130 H C -1.413 174.031 175.328 0.194 0.000 0.870 130 H CA -0.455 55.691 56.048 0.165 0.000 0.947 130 H CB -0.499 29.341 29.762 0.130 0.000 1.453 130 H HN 0.520 9.071 8.280 0.451 0.000 0.339 131 H N 5.742 124.865 119.070 0.088 0.000 3.138 131 H HA -0.120 4.298 4.556 -0.230 0.000 0.275 131 H C -0.987 174.329 175.328 -0.020 0.000 0.997 131 H CA 0.487 56.491 56.048 -0.073 0.000 1.460 131 H CB -0.169 29.536 29.762 -0.095 0.000 1.524 131 H HN 0.134 8.544 8.280 0.217 0.000 0.532 132 H N 0.000 118.766 119.070 -0.507 0.000 2.539 132 H HA 0.000 4.430 4.556 -0.210 0.000 0.296 132 H CA 0.000 55.846 56.048 -0.338 0.000 1.023 132 H CB 0.000 29.673 29.762 -0.148 0.000 1.292 132 H HN 0.000 7.703 8.280 -0.961 0.000 0.496