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 2rtq_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 A HA 0.000 4.455 4.320 0.226 0.000 0.244 13 A C 0.000 177.711 177.584 0.211 0.000 1.274 13 A CA 0.000 52.268 52.037 0.384 0.000 0.836 13 A CB 0.000 19.154 19.000 0.256 0.000 0.831 14 E N 0.873 121.144 120.200 0.119 0.000 2.397 14 E HA -0.218 4.142 4.350 0.017 0.000 0.254 14 E C 1.560 178.154 176.600 -0.010 0.000 1.231 14 E CA 0.217 56.645 56.400 0.046 0.000 0.954 14 E CB 0.384 30.127 29.700 0.072 0.000 1.024 14 E HN -0.292 8.142 8.360 0.123 0.000 0.481 15 A N 0.564 123.353 122.820 -0.051 0.000 1.345 15 A HA -0.432 3.845 4.320 -0.071 0.000 0.222 15 A C 1.646 179.164 177.584 -0.110 0.000 0.343 15 A CA 2.202 54.200 52.037 -0.065 0.000 1.095 15 A CB -1.810 17.180 19.000 -0.017 0.000 1.469 15 A HN 0.793 8.922 8.150 -0.035 0.000 0.722 16 G N -2.197 106.569 108.800 -0.057 0.000 2.928 16 G HA2 -0.392 3.576 3.960 0.013 0.000 0.223 16 G HA3 -0.392 3.637 3.960 0.115 0.000 0.223 16 G C 1.016 175.912 174.900 -0.006 0.000 1.074 16 G CA 1.940 47.045 45.100 0.008 0.000 0.703 16 G HN 0.370 8.591 8.290 -0.012 0.062 0.629 17 I N 1.089 121.497 120.570 -0.271 0.000 2.353 17 I HA -0.273 3.914 4.170 0.028 0.000 0.248 17 I C 0.052 176.229 176.117 0.100 0.000 1.119 17 I CA 1.795 62.961 61.300 -0.224 0.000 1.417 17 I CB 0.139 37.766 38.000 -0.622 0.000 1.078 17 I HN -0.724 7.169 8.210 -0.362 0.100 0.421 18 T N 2.245 116.767 114.554 -0.054 0.000 2.908 18 T HA -0.364 4.156 4.350 -0.018 -0.180 0.301 18 T C -0.284 174.417 174.700 0.002 0.000 1.019 18 T CA 3.312 65.399 62.100 -0.022 0.000 1.152 18 T CB -0.172 68.654 68.868 -0.070 0.000 0.966 18 T HN -0.079 7.972 8.240 -0.151 0.099 0.540 19 G N 4.280 113.068 108.800 -0.020 0.000 2.362 19 G HA2 -0.155 3.693 3.960 -0.185 0.000 0.288 19 G HA3 -0.155 3.599 3.960 -0.343 0.000 0.288 19 G C -3.192 171.551 174.900 -0.262 0.000 1.305 19 G CA 0.077 45.055 45.100 -0.204 0.000 0.910 19 G HN -0.119 8.176 8.290 0.010 0.000 0.518 20 T N 1.972 116.243 114.554 -0.471 0.000 2.794 20 T HA 0.700 4.931 4.350 -0.468 -0.162 0.280 20 T C -1.055 173.128 174.700 -0.863 0.000 0.987 20 T CA 0.762 62.530 62.100 -0.553 0.000 0.993 20 T CB 1.155 69.761 68.868 -0.437 0.000 0.939 20 T HN 0.054 8.002 8.240 -0.487 0.000 0.449 21 W N 5.135 125.769 121.300 -1.109 0.000 2.882 21 W HA 0.366 4.859 4.660 -0.471 -0.116 0.345 21 W C -1.849 174.138 176.519 -0.886 0.000 1.125 21 W CA -1.292 55.499 57.345 -0.923 0.000 1.167 21 W CB 3.504 32.218 29.460 -1.245 0.000 1.431 21 W HN 1.081 8.557 8.180 -0.986 0.112 0.543 22 Y N -2.638 117.759 120.300 0.161 0.000 2.545 22 Y HA 0.906 5.762 4.550 0.156 -0.212 0.348 22 Y C -0.881 175.192 175.900 0.288 0.000 1.002 22 Y CA -1.958 56.251 58.100 0.181 0.000 1.039 22 Y CB 3.734 42.231 38.460 0.061 0.000 1.271 22 Y HN 1.073 9.602 8.280 0.415 0.000 0.467 23 N N -0.002 118.891 118.700 0.322 0.000 2.619 23 N HA 0.674 5.559 4.740 -0.066 -0.185 0.294 23 N C 1.961 177.508 175.510 0.061 0.000 1.279 23 N CA -2.856 50.178 53.050 -0.027 0.000 0.867 23 N CB 2.429 40.662 38.487 -0.423 0.000 1.329 23 N HN -0.099 8.487 8.380 0.344 0.000 0.557 24 Q N 0.623 120.431 119.800 0.012 0.000 2.197 24 Q HA -0.299 4.072 4.340 0.052 0.000 0.207 24 Q C 0.633 176.667 176.000 0.057 0.000 0.984 24 Q CA 2.935 58.764 55.803 0.045 0.000 0.869 24 Q CB -0.894 27.869 28.738 0.043 0.000 0.906 24 Q HN 0.246 8.486 8.270 -0.051 0.000 0.426 25 L N -2.929 118.336 121.223 0.071 0.000 2.376 25 L HA 0.052 4.430 4.340 0.064 0.000 0.219 25 L C 0.608 177.536 176.870 0.096 0.000 1.133 25 L CA 0.302 55.192 54.840 0.083 0.000 0.816 25 L CB -0.191 41.931 42.059 0.105 0.000 0.933 25 L HN -0.509 7.859 8.230 0.064 -0.100 0.449 26 G N -3.283 105.591 108.800 0.122 0.000 2.179 26 G HA2 -0.336 3.707 3.960 0.138 0.000 0.220 26 G HA3 -0.336 3.684 3.960 0.101 0.000 0.220 26 G C -0.297 174.719 174.900 0.193 0.000 0.990 26 G CA -0.339 44.844 45.100 0.138 0.000 0.646 26 G HN -0.306 8.054 8.290 0.129 0.007 0.517 27 S N 2.549 118.372 115.700 0.206 0.000 2.579 27 S HA 0.047 4.713 4.470 0.167 -0.095 0.275 27 S C -0.766 173.904 174.600 0.116 0.000 1.345 27 S CA 2.224 60.537 58.200 0.189 0.000 1.031 27 S CB 1.006 64.401 63.200 0.325 0.000 0.892 27 S HN -0.214 8.418 8.310 0.201 -0.202 0.529 28 T N 3.891 118.394 114.554 -0.085 0.000 2.861 28 T HA 0.942 5.276 4.350 -0.348 -0.193 0.287 28 T C -1.565 172.879 174.700 -0.428 0.000 1.003 28 T CA -0.554 61.378 62.100 -0.279 0.000 0.977 28 T CB 2.568 71.311 68.868 -0.209 0.000 0.996 28 T HN 0.509 8.688 8.240 -0.102 0.000 0.448 29 F N 3.315 122.944 119.950 -0.535 0.000 2.581 29 F HA 0.966 5.379 4.527 -0.492 -0.181 0.311 29 F C -3.161 172.415 175.800 -0.373 0.000 1.113 29 F CA -2.852 54.809 58.000 -0.565 0.000 0.935 29 F CB 3.439 41.949 39.000 -0.818 0.000 1.232 29 F HN 0.899 8.746 8.300 -0.755 0.000 0.445 30 I N 2.876 123.408 120.570 -0.063 0.000 2.362 30 I HA 0.594 4.843 4.170 -0.162 -0.176 0.289 30 I C -1.969 174.158 176.117 0.016 0.000 0.994 30 I CA -1.074 60.175 61.300 -0.084 0.000 1.158 30 I CB 1.773 39.710 38.000 -0.106 0.000 1.315 30 I HN 0.534 8.732 8.210 -0.019 0.000 0.451 31 V N 8.226 128.166 119.914 0.043 0.000 3.040 31 V HA 0.837 5.080 4.120 -0.088 -0.176 0.312 31 V C -2.141 173.921 176.094 -0.053 0.000 1.115 31 V CA -2.995 59.281 62.300 -0.039 0.000 0.998 31 V CB 5.307 37.067 31.823 -0.105 0.000 1.042 31 V HN 0.798 9.023 8.190 0.058 0.000 0.433 32 T N 7.891 122.394 114.554 -0.084 0.000 2.841 32 T HA 0.241 4.549 4.350 -0.070 0.000 0.285 32 T C -2.283 172.362 174.700 -0.093 0.000 0.991 32 T CA -0.663 61.393 62.100 -0.072 0.000 0.966 32 T CB 2.028 70.867 68.868 -0.050 0.000 0.962 32 T HN 0.591 8.770 8.240 -0.103 0.000 0.438 33 A N 7.618 130.366 122.820 -0.121 0.000 2.271 33 A HA 0.827 5.269 4.320 -0.092 -0.177 0.317 33 A C -0.894 176.707 177.584 0.030 0.000 1.245 33 A CA -2.110 49.839 52.037 -0.146 0.000 0.857 33 A CB 1.659 20.365 19.000 -0.491 0.000 1.175 33 A HN 0.458 8.538 8.150 -0.116 0.000 0.512 34 G N 1.099 109.988 108.800 0.148 0.000 2.448 34 G HA2 0.225 4.226 3.960 0.068 0.000 0.285 34 G HA3 0.225 4.239 3.960 0.089 0.000 0.285 34 G C 0.218 175.221 174.900 0.172 0.000 1.176 34 G CA -1.311 43.859 45.100 0.117 0.000 0.852 34 G HN 0.320 8.732 8.290 0.203 0.000 0.530 35 A N 1.246 124.124 122.820 0.097 0.000 2.032 35 A HA -0.301 4.088 4.320 0.115 0.000 0.221 35 A C 0.341 177.939 177.584 0.024 0.000 1.165 35 A CA 2.329 54.412 52.037 0.077 0.000 0.645 35 A CB -0.124 18.899 19.000 0.038 0.000 0.807 35 A HN 0.476 8.665 8.150 0.064 0.000 0.453 36 D N -6.279 114.118 120.400 -0.004 0.000 2.388 36 D HA -0.085 4.504 4.640 -0.085 0.000 0.221 36 D C -0.631 175.571 176.300 -0.164 0.000 1.133 36 D CA 0.191 54.148 54.000 -0.072 0.000 0.831 36 D CB 0.277 41.053 40.800 -0.040 0.000 0.962 36 D HN -0.363 7.983 8.370 0.023 0.038 0.502 37 G N -2.500 106.137 108.800 -0.273 0.000 2.192 37 G HA2 -0.330 3.063 3.960 -1.281 0.000 0.193 37 G HA3 -0.330 3.413 3.960 -0.362 0.000 0.193 37 G C -1.994 172.856 174.900 -0.084 0.000 0.999 37 G CA 0.053 44.862 45.100 -0.486 0.000 0.659 37 G HN -0.326 7.821 8.290 -0.147 0.056 0.503 38 A N -0.111 122.763 122.820 0.090 0.000 2.293 38 A HA 0.469 4.972 4.320 0.096 -0.126 0.302 38 A C -1.673 176.027 177.584 0.193 0.000 1.119 38 A CA -1.428 50.684 52.037 0.125 0.000 0.823 38 A CB 2.330 21.367 19.000 0.062 0.000 1.097 38 A HN -0.561 7.637 8.150 0.081 0.000 0.491 39 L N 0.858 122.144 121.223 0.106 0.000 2.410 39 L HA 0.974 5.508 4.340 -0.026 -0.209 0.270 39 L C -0.296 176.552 176.870 -0.037 0.000 0.983 39 L CA -1.429 53.414 54.840 0.004 0.000 0.822 39 L CB 3.313 45.344 42.059 -0.047 0.000 1.285 39 L HN -0.138 8.143 8.230 0.085 0.000 0.409 40 T N -1.197 113.315 114.554 -0.071 0.000 2.909 40 T HA 0.788 5.245 4.350 -0.061 -0.143 0.299 40 T C -0.809 173.835 174.700 -0.093 0.000 1.073 40 T CA -2.130 59.931 62.100 -0.065 0.000 0.999 40 T CB 3.402 72.252 68.868 -0.031 0.000 1.098 40 T HN 0.517 8.708 8.240 -0.083 0.000 0.477 41 G N -0.225 108.525 108.800 -0.084 0.000 2.344 41 G HA2 0.232 4.160 3.960 -0.054 0.000 0.282 41 G HA3 0.232 4.348 3.960 -0.100 -0.215 0.282 41 G C -2.622 172.250 174.900 -0.045 0.000 1.281 41 G CA 0.915 45.970 45.100 -0.075 0.000 0.877 41 G HN -0.341 7.909 8.290 -0.066 0.000 0.494 42 T N -2.040 112.501 114.554 -0.022 0.000 2.907 42 T HA 0.942 5.496 4.350 0.062 -0.168 0.292 42 T C -2.397 172.357 174.700 0.090 0.000 1.043 42 T CA -2.212 59.913 62.100 0.041 0.000 1.003 42 T CB 3.603 72.491 68.868 0.032 0.000 1.084 42 T HN 0.073 8.294 8.240 -0.032 0.000 0.483 43 Y N 1.374 121.714 120.300 0.066 0.000 2.425 43 Y HA 0.505 5.283 4.550 0.121 -0.156 0.344 43 Y C -2.608 173.471 175.900 0.298 0.000 0.969 43 Y CA -1.605 56.580 58.100 0.141 0.000 1.052 43 Y CB 4.483 42.991 38.460 0.080 0.000 1.215 43 Y HN 0.869 9.216 8.280 0.287 0.105 0.451 44 E N 7.759 128.098 120.200 0.233 0.000 2.255 44 E HA 0.570 5.424 4.350 0.522 -0.191 0.256 44 E C -2.104 174.712 176.600 0.361 0.000 0.887 44 E CA -1.671 54.932 56.400 0.337 0.000 0.782 44 E CB 3.797 33.581 29.700 0.139 0.000 1.214 44 E HN 0.451 8.691 8.360 -0.201 0.000 0.417 45 S N 6.962 122.990 115.700 0.547 0.000 2.672 45 S HA 0.190 4.939 4.470 0.464 0.000 0.276 45 S C -0.318 174.417 174.600 0.226 0.000 1.207 45 S CA -1.399 57.058 58.200 0.429 0.000 1.002 45 S CB 1.396 64.774 63.200 0.298 0.000 0.998 45 S HN 0.618 9.322 8.310 0.657 0.000 0.542 46 A N 2.702 125.623 122.820 0.168 0.000 2.303 46 A HA 0.327 4.705 4.320 0.097 0.000 0.217 46 A C -0.453 177.159 177.584 0.046 0.000 1.205 46 A CA 0.264 52.361 52.037 0.100 0.000 0.875 46 A CB 0.964 20.023 19.000 0.099 0.000 0.910 46 A HN 0.088 8.359 8.150 0.202 0.000 0.501 47 V N -5.122 114.798 119.914 0.010 0.000 3.130 47 V HA 0.553 4.651 4.120 -0.036 0.000 0.310 47 V C -0.203 175.795 176.094 -0.160 0.000 1.158 47 V CA -1.691 60.575 62.300 -0.056 0.000 1.029 47 V CB 2.164 33.957 31.823 -0.050 0.000 1.057 47 V HN -0.098 8.060 8.190 0.029 0.050 0.436 48 G N 1.734 110.438 108.800 -0.161 0.000 2.615 48 G HA2 -0.306 3.536 3.960 -0.197 0.000 0.218 48 G HA3 -0.306 3.427 3.960 -0.379 0.000 0.218 48 G C -1.183 173.607 174.900 -0.184 0.000 1.339 48 G CA -0.316 44.642 45.100 -0.237 0.000 0.884 48 G HN 0.357 8.582 8.290 -0.107 0.000 0.559 49 N N 2.894 121.461 118.700 -0.223 0.000 3.229 49 N HA 0.072 4.777 4.740 -0.058 0.000 0.275 49 N C -1.831 173.613 175.510 -0.109 0.000 1.225 49 N CA -1.219 51.760 53.050 -0.117 0.000 1.119 49 N CB -1.198 37.232 38.487 -0.095 0.000 1.392 49 N HN 0.058 8.253 8.380 -0.309 0.000 0.520 50 A N 0.283 123.076 122.820 -0.045 0.000 2.454 50 A HA 0.434 4.938 4.320 0.306 0.000 0.302 50 A C -1.897 175.860 177.584 0.288 0.000 1.079 50 A CA -1.245 50.885 52.037 0.155 0.000 0.731 50 A CB 3.041 21.998 19.000 -0.072 0.000 1.299 50 A HN -0.544 7.530 8.150 -0.044 0.050 0.413 51 E N 4.663 125.143 120.200 0.468 0.000 2.404 51 E HA 0.188 4.629 4.350 0.151 0.000 0.298 51 E C -1.606 175.040 176.600 0.078 0.000 0.908 51 E CA 0.430 56.952 56.400 0.203 0.000 0.808 51 E CB 1.613 31.389 29.700 0.127 0.000 1.380 51 E HN 0.320 9.195 8.360 0.858 0.000 0.392 52 S N 1.796 117.523 115.700 0.046 0.000 3.983 52 S HA -0.323 4.123 4.470 -0.041 0.000 0.636 52 S C -1.454 173.149 174.600 0.004 0.000 1.724 52 S CA 0.640 58.806 58.200 -0.056 0.000 1.966 52 S CB -0.019 63.077 63.200 -0.173 0.000 0.329 52 S HN 0.292 8.668 8.310 0.109 0.000 1.703 53 R N 1.323 121.781 120.500 -0.070 0.000 2.500 53 R HA 0.472 5.137 4.340 0.189 -0.211 0.275 53 R C -0.684 175.484 176.300 -0.220 0.000 1.051 53 R CA 0.021 56.127 56.100 0.011 0.000 1.088 53 R CB 1.645 31.958 30.300 0.021 0.000 1.063 53 R HN 0.091 8.317 8.270 -0.075 0.000 0.511 54 Y N -1.873 118.525 120.300 0.164 0.000 2.524 54 Y HA 0.180 4.784 4.550 0.089 0.000 0.347 54 Y C -0.900 175.020 175.900 0.033 0.000 1.005 54 Y CA -1.091 57.064 58.100 0.092 0.000 1.025 54 Y CB 3.553 42.042 38.460 0.048 0.000 1.275 54 Y HN 0.263 8.750 8.280 0.345 0.000 0.460 55 V N 1.766 121.759 119.914 0.133 0.000 2.775 55 V HA 0.064 4.342 4.120 0.047 -0.129 0.299 55 V C -0.580 175.530 176.094 0.025 0.000 1.062 55 V CA 1.170 63.503 62.300 0.055 0.000 1.063 55 V CB 0.521 32.361 31.823 0.029 0.000 0.994 55 V HN 0.745 9.019 8.190 0.139 0.000 0.483 56 L N 1.060 122.284 121.223 0.001 0.000 2.388 56 L HA 1.040 5.543 4.340 0.009 -0.157 0.264 56 L C -1.596 175.264 176.870 -0.017 0.000 0.998 56 L CA -1.491 53.344 54.840 -0.008 0.000 0.817 56 L CB 4.304 46.323 42.059 -0.067 0.000 1.338 56 L HN 0.258 8.483 8.230 -0.009 0.000 0.414 57 T N 0.851 115.423 114.554 0.031 0.000 2.923 57 T HA 0.663 5.175 4.350 -0.005 -0.165 0.311 57 T C -1.408 173.346 174.700 0.090 0.000 1.183 57 T CA -1.455 60.661 62.100 0.027 0.000 1.020 57 T CB 2.360 71.239 68.868 0.018 0.000 1.165 57 T HN 0.017 8.303 8.240 0.077 0.000 0.482 58 G N 2.776 111.627 108.800 0.086 0.000 2.650 58 G HA2 0.694 4.732 3.960 0.131 0.000 0.310 58 G HA3 0.694 4.936 3.960 0.214 -0.154 0.310 58 G C -2.718 172.251 174.900 0.116 0.000 1.270 58 G CA 0.513 45.697 45.100 0.139 0.000 0.810 58 G HN 0.386 8.705 8.290 0.049 0.000 0.493 59 R N -3.443 117.145 120.500 0.147 0.000 2.710 59 R HA 1.135 5.780 4.340 0.154 -0.213 0.270 59 R C -1.865 174.566 176.300 0.218 0.000 1.021 59 R CA -1.990 54.193 56.100 0.138 0.000 0.889 59 R CB 4.880 35.212 30.300 0.054 0.000 1.243 59 R HN 0.129 8.503 8.270 0.174 0.000 0.464 60 Y N -2.766 117.544 120.300 0.018 0.000 2.655 60 Y HA 0.612 5.316 4.550 0.040 -0.130 0.336 60 Y C -2.184 173.726 175.900 0.017 0.000 1.154 60 Y CA -2.431 55.682 58.100 0.021 0.000 1.055 60 Y CB 2.504 40.962 38.460 -0.003 0.000 1.295 60 Y HN 0.468 8.748 8.280 0.000 0.000 0.465 61 D N 0.122 120.511 120.400 -0.019 0.000 2.336 61 D HA 0.135 4.674 4.640 -0.168 0.000 0.249 61 D C 0.058 176.236 176.300 -0.204 0.000 1.213 61 D CA -0.738 53.198 54.000 -0.107 0.000 0.870 61 D CB 0.491 41.314 40.800 0.038 0.000 1.076 61 D HN -0.042 8.451 8.370 0.206 0.000 0.483 62 S N 4.583 120.032 115.700 -0.417 0.000 2.603 62 S HA -0.177 4.182 4.470 -0.185 0.000 0.220 62 S C -0.352 174.221 174.600 -0.044 0.000 0.967 62 S CA 0.935 58.960 58.200 -0.292 0.000 0.920 62 S CB 0.181 63.161 63.200 -0.368 0.000 0.773 62 S HN 0.146 8.211 8.310 -0.407 0.000 0.529 63 A N 1.202 124.004 122.820 -0.030 0.000 3.355 63 A HA 0.376 4.714 4.320 0.029 0.000 0.290 63 A C -3.302 174.301 177.584 0.031 0.000 0.973 63 A CA -2.185 49.857 52.037 0.010 0.000 0.933 63 A CB 0.207 19.201 19.000 -0.008 0.000 1.138 63 A HN -0.379 7.804 8.150 -0.061 -0.069 0.490 64 P HA -0.040 4.650 4.420 0.068 -0.229 0.271 64 P C -0.956 176.381 177.300 0.062 0.000 1.244 64 P CA -0.424 62.724 63.100 0.078 0.000 0.793 64 P CB 1.045 32.819 31.700 0.123 0.000 0.984 65 A N -1.622 121.233 122.820 0.058 0.000 2.406 65 A HA 0.012 4.355 4.320 0.039 0.000 0.243 65 A C 1.287 178.901 177.584 0.051 0.000 1.082 65 A CA -0.329 51.736 52.037 0.046 0.000 0.786 65 A CB 0.914 19.939 19.000 0.041 0.000 1.029 65 A HN 0.131 8.319 8.150 0.063 0.000 0.495 66 T N -1.792 112.787 114.554 0.042 0.000 3.341 66 T HA 0.043 4.422 4.350 0.048 0.000 0.234 66 T C -1.237 173.486 174.700 0.037 0.000 0.890 66 T CA -1.137 60.987 62.100 0.041 0.000 0.952 66 T CB -0.993 67.895 68.868 0.034 0.000 1.146 66 T HN 0.283 8.617 8.240 0.035 -0.073 0.591 67 D N -0.503 119.921 120.400 0.039 0.000 2.614 67 D HA -0.009 4.518 4.640 0.030 0.131 0.264 67 D C -1.063 175.260 176.300 0.038 0.000 1.092 67 D CA -1.933 52.088 54.000 0.034 0.000 1.071 67 D CB 2.442 43.260 40.800 0.030 0.000 1.443 67 D HN -0.158 7.763 8.370 0.045 0.476 0.528 68 G N -2.397 106.423 108.800 0.033 0.000 3.197 68 G HA2 -0.088 3.895 3.960 0.037 0.000 0.257 68 G HA3 -0.088 3.890 3.960 0.028 0.000 0.257 68 G C -0.814 174.108 174.900 0.037 0.000 0.835 68 G CA 0.381 45.501 45.100 0.034 0.000 2.001 68 G HN 0.023 8.330 8.290 0.029 0.000 0.625 69 S N 1.173 116.901 115.700 0.047 0.000 2.689 69 S HA 0.161 4.657 4.470 0.043 0.000 0.306 69 S C -0.643 173.998 174.600 0.069 0.000 1.104 69 S CA -1.582 56.649 58.200 0.052 0.000 0.973 69 S CB 3.751 66.983 63.200 0.053 0.000 1.121 69 S HN -0.306 7.981 8.310 0.052 0.055 0.523 70 G N -0.616 108.228 108.800 0.074 0.000 2.522 70 G HA2 0.304 4.374 3.960 0.095 0.000 0.304 70 G HA3 0.304 4.443 3.960 0.090 -0.124 0.304 70 G C -1.003 173.987 174.900 0.150 0.000 1.210 70 G CA -0.680 44.481 45.100 0.102 0.000 0.960 70 G HN -0.277 8.142 8.290 0.065 -0.090 0.497 71 T N 3.654 118.344 114.554 0.227 0.000 2.743 71 T HA 0.128 4.592 4.350 0.189 0.000 0.292 71 T C -0.838 173.993 174.700 0.219 0.000 0.972 71 T CA 0.229 62.473 62.100 0.240 0.000 0.967 71 T CB 0.759 69.819 68.868 0.319 0.000 0.926 71 T HN 0.336 8.631 8.240 0.276 0.110 0.459 72 A N 8.362 131.283 122.820 0.168 0.000 2.462 72 A HA 0.419 5.007 4.320 0.145 -0.181 0.243 72 A C -1.357 176.334 177.584 0.179 0.000 1.076 72 A CA 0.021 52.146 52.037 0.147 0.000 0.773 72 A CB 0.840 19.900 19.000 0.101 0.000 1.010 72 A HN 0.703 8.940 8.150 0.145 0.000 0.493 73 L N -4.276 117.052 121.223 0.176 0.000 2.720 73 L HA 1.010 5.605 4.340 0.204 -0.132 0.261 73 L C -1.250 175.729 176.870 0.181 0.000 1.046 73 L CA -0.857 54.107 54.840 0.207 0.000 0.886 73 L CB 3.119 45.318 42.059 0.232 0.000 1.493 73 L HN 0.155 8.479 8.230 0.157 0.000 0.407 74 G N -3.733 105.193 108.800 0.210 0.000 2.673 74 G HA2 0.759 4.903 3.960 0.035 0.000 0.292 74 G HA3 0.759 4.760 3.960 0.068 0.000 0.292 74 G C -3.219 171.842 174.900 0.268 0.000 1.450 74 G CA 0.636 45.816 45.100 0.134 0.000 0.837 74 G HN 0.046 8.480 8.290 0.239 0.000 0.505 75 W N -3.279 118.043 121.300 0.037 0.000 3.066 75 W HA 0.651 5.395 4.660 -0.024 -0.099 0.330 75 W C -3.199 173.372 176.519 0.086 0.000 1.253 75 W CA -1.440 55.895 57.345 -0.016 0.000 1.187 75 W CB 2.069 31.420 29.460 -0.182 0.000 1.434 75 W HN 0.486 8.547 8.180 -0.198 0.000 0.572 76 T N 1.413 116.086 114.554 0.198 0.000 2.893 76 T HA 0.938 5.510 4.350 0.016 -0.212 0.291 76 T C -1.525 173.218 174.700 0.072 0.000 1.028 76 T CA -0.579 61.563 62.100 0.071 0.000 0.995 76 T CB 3.184 72.050 68.868 -0.003 0.000 1.051 76 T HN 0.624 9.015 8.240 0.252 0.000 0.470 77 V N 3.964 123.812 119.914 -0.111 0.000 2.623 77 V HA 0.328 4.433 4.120 -0.258 -0.140 0.304 77 V C -2.355 173.344 176.094 -0.657 0.000 1.054 77 V CA -1.172 60.881 62.300 -0.412 0.000 0.882 77 V CB 3.839 35.183 31.823 -0.799 0.000 1.002 77 V HN 0.633 8.726 8.190 -0.161 0.000 0.424 78 A N 5.345 127.889 122.820 -0.460 0.000 2.292 78 A HA 0.526 4.779 4.320 -0.300 -0.112 0.319 78 A C -0.142 177.210 177.584 -0.387 0.000 1.206 78 A CA -1.631 50.222 52.037 -0.306 0.000 0.835 78 A CB 1.682 20.621 19.000 -0.102 0.000 1.164 78 A HN 0.691 8.654 8.150 -0.312 0.000 0.505 79 W N 4.842 126.068 121.300 -0.123 0.000 1.694 79 W HA -0.049 4.275 4.660 -0.559 0.000 0.425 79 W C -1.431 175.083 176.519 -0.008 0.000 0.615 79 W CA -1.407 55.778 57.345 -0.267 0.000 2.237 79 W CB -0.686 28.567 29.460 -0.346 0.000 1.478 79 W HN 0.836 8.986 8.180 -0.051 0.000 0.427 80 K N 1.456 122.042 120.400 0.310 0.000 2.471 80 K HA 0.757 5.474 4.320 0.280 -0.228 0.252 80 K C -1.665 175.125 176.600 0.318 0.000 0.938 80 K CA -1.237 55.218 56.287 0.280 0.000 0.796 80 K CB 3.036 35.607 32.500 0.118 0.000 1.161 80 K HN -0.429 7.879 8.250 0.236 0.084 0.425 81 N N 5.265 124.091 118.700 0.210 0.000 3.418 81 N HA 0.233 4.972 4.740 -0.001 0.000 0.316 81 N C -0.672 174.764 175.510 -0.123 0.000 1.601 81 N CA -1.060 51.983 53.050 -0.011 0.000 0.805 81 N CB 0.968 39.299 38.487 -0.260 0.000 1.873 81 N HN 0.872 9.382 8.380 0.216 0.000 0.615 82 N N -1.649 116.848 118.700 -0.338 0.000 2.550 82 N HA -0.013 4.543 4.740 -0.307 0.000 0.186 82 N C -0.153 174.942 175.510 -0.692 0.000 1.110 82 N CA 2.010 54.729 53.050 -0.550 0.000 0.912 82 N CB -0.450 37.577 38.487 -0.767 0.000 0.968 82 N HN 0.125 8.308 8.380 -0.329 0.000 0.448 83 Y N -2.275 118.012 120.300 -0.022 0.000 2.422 83 Y HA 0.058 4.610 4.550 0.003 0.000 0.291 83 Y C -0.032 175.890 175.900 0.036 0.000 1.144 83 Y CA 1.514 59.614 58.100 0.000 0.000 1.208 83 Y CB 1.566 40.016 38.460 -0.017 0.000 1.195 83 Y HN -0.167 8.212 8.280 -0.265 -0.258 0.535 84 R N -3.292 117.335 120.500 0.210 0.000 2.836 84 R HA 0.280 4.690 4.340 0.117 0.000 0.269 84 R C -2.484 173.912 176.300 0.160 0.000 1.010 84 R CA -1.361 54.846 56.100 0.179 0.000 0.930 84 R CB 4.049 34.489 30.300 0.233 0.000 1.218 84 R HN 0.091 8.898 8.270 0.222 -0.404 0.473 85 N N 0.117 118.838 118.700 0.035 0.000 2.549 85 N HA 0.352 5.278 4.740 0.017 -0.176 0.281 85 N C -1.321 174.028 175.510 -0.268 0.000 1.084 85 N CA -0.012 52.971 53.050 -0.110 0.000 0.862 85 N CB 1.214 39.561 38.487 -0.233 0.000 1.333 85 N HN 0.317 8.701 8.380 0.007 0.000 0.523 86 A N 2.423 125.167 122.820 -0.127 0.000 2.345 86 A HA 0.139 4.391 4.320 -0.113 0.000 0.225 86 A C -0.240 177.306 177.584 -0.063 0.000 1.243 86 A CA -0.563 51.410 52.037 -0.106 0.000 0.875 86 A CB 0.844 19.805 19.000 -0.065 0.000 0.929 86 A HN 0.786 8.839 8.150 0.017 0.107 0.502 87 H N -3.338 115.780 119.070 0.080 0.000 2.592 87 H HA -0.320 4.273 4.556 0.062 0.000 0.323 87 H C -1.806 173.555 175.328 0.055 0.000 1.117 87 H CA 0.848 56.931 56.048 0.057 0.000 1.120 87 H CB -2.707 27.073 29.762 0.030 0.000 1.561 87 H HN -0.242 7.994 8.280 -0.386 -0.187 0.409 88 S N -4.270 111.530 115.700 0.167 0.000 2.625 88 S HA 0.908 5.577 4.470 0.115 -0.131 0.271 88 S C -2.422 172.319 174.600 0.236 0.000 1.161 88 S CA -0.736 57.568 58.200 0.172 0.000 0.820 88 S CB 3.963 67.242 63.200 0.131 0.000 1.137 88 S HN -0.330 8.078 8.310 0.164 0.000 0.470 89 A N -1.639 121.279 122.820 0.164 0.000 2.520 89 A HA 0.793 5.158 4.320 -0.183 -0.154 0.298 89 A C -2.277 175.293 177.584 -0.023 0.000 1.051 89 A CA -0.270 51.759 52.037 -0.014 0.000 0.690 89 A CB 3.757 22.720 19.000 -0.062 0.000 1.281 89 A HN 0.676 8.899 8.150 0.123 0.000 0.402 90 T N 4.440 118.889 114.554 -0.174 0.000 2.856 90 T HA 1.062 5.483 4.350 -0.238 -0.214 0.283 90 T C -0.708 173.726 174.700 -0.443 0.000 1.008 90 T CA -1.178 60.719 62.100 -0.338 0.000 0.997 90 T CB 2.545 71.071 68.868 -0.570 0.000 0.992 90 T HN 0.959 8.968 8.240 -0.385 0.000 0.454 91 T N 1.773 116.069 114.554 -0.431 0.000 2.841 91 T HA 0.817 5.241 4.350 -0.204 -0.196 0.283 91 T C -1.411 173.046 174.700 -0.405 0.000 1.000 91 T CA -2.006 59.919 62.100 -0.291 0.000 0.977 91 T CB 2.682 71.458 68.868 -0.153 0.000 0.979 91 T HN 0.595 8.607 8.240 -0.380 0.000 0.446 92 W N 4.302 125.247 121.300 -0.592 0.000 2.632 92 W HA 0.478 5.162 4.660 -0.207 -0.148 0.328 92 W C -1.439 174.784 176.519 -0.493 0.000 1.044 92 W CA -1.386 55.597 57.345 -0.603 0.000 1.225 92 W CB 3.779 32.449 29.460 -1.317 0.000 1.396 92 W HN 0.972 8.974 8.180 -0.297 0.000 0.499 93 S N 1.675 117.351 115.700 -0.040 0.000 2.532 93 S HA 0.742 5.341 4.470 -0.008 -0.134 0.299 93 S C -1.038 173.600 174.600 0.064 0.000 1.105 93 S CA -1.560 56.639 58.200 -0.002 0.000 1.018 93 S CB 1.546 64.742 63.200 -0.007 0.000 1.021 93 S HN 0.604 8.927 8.310 0.021 0.000 0.483 94 G N 4.037 112.897 108.800 0.099 0.000 2.435 94 G HA2 0.597 4.624 3.960 0.112 0.000 0.296 94 G HA3 0.597 4.844 3.960 0.179 -0.179 0.296 94 G C -3.490 171.500 174.900 0.151 0.000 1.240 94 G CA 0.804 45.986 45.100 0.137 0.000 0.872 94 G HN 0.607 8.958 8.290 0.102 0.000 0.480 95 Q N -3.189 116.710 119.800 0.166 0.000 2.416 95 Q HA 0.805 5.431 4.340 0.192 -0.171 0.281 95 Q C -2.567 173.552 176.000 0.198 0.000 1.067 95 Q CA -2.030 53.877 55.803 0.173 0.000 0.809 95 Q CB 4.449 33.265 28.738 0.131 0.000 1.418 95 Q HN 0.113 8.486 8.270 0.171 0.000 0.411 96 Y N 2.802 123.150 120.300 0.080 0.000 2.361 96 Y HA 0.719 5.461 4.550 0.049 -0.162 0.332 96 Y C -2.220 173.736 175.900 0.093 0.000 1.101 96 Y CA -1.813 56.323 58.100 0.060 0.000 1.137 96 Y CB 3.010 41.479 38.460 0.015 0.000 1.207 96 Y HN 0.686 9.036 8.280 0.312 0.117 0.463 97 V N 4.544 124.030 119.914 -0.713 0.000 2.623 97 V HA 0.306 4.230 4.120 -0.326 0.000 0.304 97 V C -1.699 173.926 176.094 -0.782 0.000 1.054 97 V CA -1.791 60.205 62.300 -0.507 0.000 0.882 97 V CB 3.111 34.831 31.823 -0.172 0.000 1.002 97 V HN 0.301 8.028 8.190 -0.771 0.000 0.424 98 G N 4.279 112.769 108.800 -0.517 0.000 2.583 98 G HA2 0.426 4.236 3.960 -0.249 0.000 0.280 98 G HA3 0.426 4.396 3.960 0.018 0.000 0.280 98 G C -0.753 174.114 174.900 -0.055 0.000 1.376 98 G CA -1.491 43.485 45.100 -0.207 0.000 1.043 98 G HN 0.375 8.494 8.290 -0.285 0.000 0.538 99 G N -2.949 105.862 108.800 0.018 0.000 2.347 99 G HA2 -0.195 3.782 3.960 0.028 0.000 0.341 99 G HA3 -0.195 3.769 3.960 0.007 0.000 0.341 99 G C -1.104 173.811 174.900 0.025 0.000 1.287 99 G CA -0.637 44.475 45.100 0.020 0.000 0.984 99 G HN -0.227 8.098 8.290 0.058 0.000 0.526 100 A N -1.261 121.570 122.820 0.018 0.000 1.958 100 A HA -0.151 4.176 4.320 0.013 0.000 0.221 100 A C 0.137 177.728 177.584 0.013 0.000 1.178 100 A CA 1.888 53.933 52.037 0.013 0.000 0.642 100 A CB 0.210 19.216 19.000 0.010 0.000 0.816 100 A HN 0.167 8.327 8.150 0.017 0.000 0.453 101 E N -1.833 118.379 120.200 0.019 0.000 2.255 101 E HA 0.084 4.448 4.350 0.022 0.000 0.245 101 E C -2.153 174.476 176.600 0.048 0.000 0.909 101 E CA -1.271 55.147 56.400 0.030 0.000 0.747 101 E CB -0.482 29.238 29.700 0.032 0.000 1.215 101 E HN -0.301 8.055 8.360 0.018 0.014 0.424 102 A N 4.674 127.539 122.820 0.075 0.000 2.302 102 A HA 0.605 5.063 4.320 -0.007 -0.142 0.285 102 A C -0.821 176.943 177.584 0.300 0.000 1.105 102 A CA -0.820 51.289 52.037 0.120 0.000 0.816 102 A CB 1.648 20.797 19.000 0.247 0.000 1.067 102 A HN 0.401 8.584 8.150 0.054 0.000 0.489 103 R N -3.520 117.129 120.500 0.248 0.000 2.734 103 R HA 0.904 5.805 4.340 0.681 -0.152 0.271 103 R C -2.075 174.329 176.300 0.174 0.000 1.021 103 R CA -1.510 54.805 56.100 0.358 0.000 0.893 103 R CB 3.474 33.911 30.300 0.228 0.000 1.244 103 R HN 0.366 8.630 8.270 -0.010 0.000 0.464 104 I N -0.006 120.695 120.570 0.218 0.000 2.439 104 I HA 0.531 4.982 4.170 0.157 -0.188 0.285 104 I C -1.725 174.596 176.117 0.341 0.000 1.021 104 I CA -1.247 60.172 61.300 0.200 0.000 1.091 104 I CB 2.684 40.721 38.000 0.063 0.000 1.242 104 I HN 0.435 8.858 8.210 0.354 0.000 0.439 105 N N 8.972 127.826 118.700 0.257 0.000 2.425 105 N HA 0.476 5.376 4.740 0.267 0.000 0.268 105 N C -0.960 174.712 175.510 0.271 0.000 0.991 105 N CA 0.058 53.254 53.050 0.244 0.000 0.931 105 N CB 2.088 40.669 38.487 0.156 0.000 1.130 105 N HN 0.257 8.757 8.380 0.201 0.000 0.493 106 T N 0.130 114.885 114.554 0.337 0.000 2.901 106 T HA 0.703 5.336 4.350 0.233 -0.143 0.293 106 T C -1.128 173.742 174.700 0.283 0.000 1.084 106 T CA -2.409 59.890 62.100 0.332 0.000 1.008 106 T CB 3.575 72.750 68.868 0.511 0.000 1.170 106 T HN 0.671 9.128 8.240 0.360 0.000 0.509 107 Q N 0.612 120.517 119.800 0.175 0.000 2.375 107 Q HA 0.760 5.235 4.340 -0.042 -0.160 0.271 107 Q C -1.618 174.377 176.000 -0.008 0.000 1.074 107 Q CA -0.927 54.879 55.803 0.004 0.000 0.808 107 Q CB 4.786 33.498 28.738 -0.043 0.000 1.327 107 Q HN 0.142 8.505 8.270 0.154 0.000 0.441 108 W N -0.837 120.370 121.300 -0.154 0.000 2.975 108 W HA 0.973 5.533 4.660 -0.399 -0.140 0.342 108 W C -2.865 173.471 176.519 -0.306 0.000 1.168 108 W CA -2.997 54.111 57.345 -0.395 0.000 1.141 108 W CB 3.410 32.370 29.460 -0.834 0.000 1.445 108 W HN 1.029 8.647 8.180 -0.746 0.115 0.560 109 L N -0.620 120.646 121.223 0.072 0.000 2.409 109 L HA 0.802 5.377 4.340 0.040 -0.211 0.272 109 L C -1.861 175.053 176.870 0.072 0.000 0.980 109 L CA -1.231 53.637 54.840 0.047 0.000 0.826 109 L CB 3.252 45.283 42.059 -0.046 0.000 1.268 109 L HN 0.446 8.641 8.230 -0.058 0.000 0.407 110 L N 5.228 126.542 121.223 0.152 0.000 2.319 110 L HA 0.722 5.226 4.340 -0.022 -0.178 0.281 110 L C -1.854 175.031 176.870 0.025 0.000 1.005 110 L CA -1.563 53.306 54.840 0.048 0.000 0.828 110 L CB 3.084 45.164 42.059 0.036 0.000 1.227 110 L HN 0.772 9.121 8.230 0.198 0.000 0.415 111 T N 9.367 123.924 114.554 0.005 0.000 2.823 111 T HA 0.669 5.219 4.350 -0.020 -0.212 0.279 111 T C -0.733 173.972 174.700 0.008 0.000 0.998 111 T CA -0.822 61.274 62.100 -0.007 0.000 0.994 111 T CB 1.929 70.789 68.868 -0.014 0.000 0.960 111 T HN 0.635 8.878 8.240 0.005 0.000 0.448 112 S N 5.619 121.313 115.700 -0.010 0.000 2.549 112 S HA 0.406 5.028 4.470 0.041 -0.128 0.297 112 S C -0.255 174.347 174.600 0.003 0.000 1.115 112 S CA -0.459 57.745 58.200 0.007 0.000 1.059 112 S CB 2.640 65.828 63.200 -0.020 0.000 1.046 112 S HN 0.339 8.629 8.310 -0.034 0.000 0.506 113 G N 1.575 110.393 108.800 0.030 0.000 2.364 113 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.267 113 G HA3 -0.010 3.956 3.960 0.010 0.000 0.267 113 G C -1.200 173.686 174.900 -0.022 0.000 1.233 113 G CA 0.386 45.489 45.100 0.004 0.000 0.885 113 G HN 0.344 8.677 8.290 0.071 0.000 0.490 114 T N 1.509 116.043 114.554 -0.033 0.000 2.888 114 T HA 0.255 4.580 4.350 -0.042 0.000 0.288 114 T C -0.690 173.993 174.700 -0.028 0.000 1.063 114 T CA -1.815 60.261 62.100 -0.041 0.000 1.010 114 T CB 2.596 71.426 68.868 -0.063 0.000 1.214 114 T HN -0.094 8.129 8.240 -0.028 0.000 0.533 115 T N -2.796 111.746 114.554 -0.020 0.000 2.849 115 T HA 0.093 4.437 4.350 -0.010 0.000 0.284 115 T C 1.269 175.974 174.700 0.009 0.000 1.004 115 T CA -1.194 60.902 62.100 -0.006 0.000 1.021 115 T CB 1.270 70.138 68.868 0.001 0.000 1.013 115 T HN -0.127 8.099 8.240 -0.023 0.000 0.527 116 E N 2.407 122.618 120.200 0.018 0.000 2.097 116 E HA -0.435 3.934 4.350 0.031 0.000 0.196 116 E C 2.525 179.166 176.600 0.067 0.000 1.000 116 E CA 3.667 60.088 56.400 0.036 0.000 0.804 116 E CB -0.913 28.806 29.700 0.032 0.000 0.740 116 E HN 0.573 8.941 8.360 0.013 0.000 0.454 117 A N -1.087 121.773 122.820 0.067 0.000 2.009 117 A HA -0.232 4.158 4.320 0.116 0.000 0.222 117 A C 0.670 178.362 177.584 0.179 0.000 1.175 117 A CA 2.634 54.736 52.037 0.108 0.000 0.651 117 A CB -0.647 18.402 19.000 0.082 0.000 0.815 117 A HN 0.292 8.465 8.150 0.046 0.006 0.459 118 N N -4.542 114.211 118.700 0.089 0.000 2.234 118 N HA 0.138 4.919 4.740 0.069 0.000 0.227 118 N C 0.817 176.246 175.510 -0.135 0.000 1.151 118 N CA -0.098 52.944 53.050 -0.013 0.000 0.865 118 N CB 1.027 39.470 38.487 -0.073 0.000 1.066 118 N HN -0.427 7.835 8.380 0.047 0.146 0.515 119 A N 2.284 125.104 122.820 -0.001 0.000 1.940 119 A HA -0.131 4.151 4.320 -0.064 0.000 0.219 119 A C 1.636 179.191 177.584 -0.047 0.000 1.176 119 A CA 3.174 55.196 52.037 -0.024 0.000 0.631 119 A CB -0.395 18.628 19.000 0.038 0.000 0.814 119 A HN 0.347 8.353 8.150 0.075 0.189 0.446 120 W N -4.539 116.758 121.300 -0.005 0.000 2.331 120 W HA -0.288 4.367 4.660 -0.008 0.000 0.291 120 W C -0.389 176.127 176.519 -0.007 0.000 1.214 120 W CA 1.128 58.469 57.345 -0.007 0.000 1.228 120 W CB -1.113 28.343 29.460 -0.007 0.000 1.135 120 W HN 0.267 8.617 8.180 0.300 0.011 0.537 121 K N -1.901 117.893 120.400 -1.011 0.000 2.981 121 K HA 0.391 4.330 4.320 -0.634 0.000 0.213 121 K C 0.126 176.439 176.600 -0.478 0.000 1.154 121 K CA -0.536 55.183 56.287 -0.947 0.000 1.111 121 K CB -0.304 31.195 32.500 -1.668 0.000 0.975 121 K HN -0.775 6.742 8.250 -1.174 0.028 0.462 122 S N -0.151 115.376 115.700 -0.289 0.000 2.486 122 S HA 0.016 4.379 4.470 -0.179 0.000 0.220 122 S C -0.867 173.668 174.600 -0.108 0.000 1.011 122 S CA 1.557 59.656 58.200 -0.169 0.000 0.921 122 S CB 1.155 64.293 63.200 -0.104 0.000 0.785 122 S HN -0.168 7.926 8.310 -0.246 0.069 0.517 123 T N 5.019 119.515 114.554 -0.097 0.000 2.792 123 T HA 0.665 5.234 4.350 -0.035 -0.240 0.280 123 T C -0.462 174.210 174.700 -0.047 0.000 0.990 123 T CA 0.203 62.270 62.100 -0.054 0.000 0.960 123 T CB 1.892 70.734 68.868 -0.043 0.000 0.939 123 T HN -0.695 7.475 8.240 -0.117 0.000 0.439 124 L N 6.501 127.724 121.223 0.001 0.000 2.344 124 L HA 0.498 4.815 4.340 -0.038 0.000 0.272 124 L C -1.434 175.406 176.870 -0.051 0.000 1.035 124 L CA -0.717 54.134 54.840 0.019 0.000 0.807 124 L CB 2.342 44.501 42.059 0.166 0.000 1.237 124 L HN 0.766 9.015 8.230 0.032 0.000 0.442 125 V N 0.572 120.316 119.914 -0.283 0.000 2.876 125 V HA 0.965 4.909 4.120 -0.644 -0.210 0.312 125 V C -1.540 173.915 176.094 -1.064 0.000 1.085 125 V CA -2.488 59.454 62.300 -0.598 0.000 0.945 125 V CB 3.752 35.378 31.823 -0.327 0.000 1.017 125 V HN 0.031 8.083 8.190 -0.230 0.000 0.428 126 G N 4.851 112.576 108.800 -1.792 0.000 2.634 126 G HA2 0.298 3.825 3.960 -0.722 0.000 0.309 126 G HA3 0.298 3.096 3.960 -1.936 0.000 0.309 126 G C -3.332 170.864 174.900 -1.173 0.000 1.299 126 G CA 0.188 44.351 45.100 -1.561 0.000 0.798 126 G HN -0.048 7.156 8.290 -1.809 0.000 0.490 127 H N -3.848 114.919 119.070 -0.505 0.000 2.930 127 H HA 0.658 5.270 4.556 -0.090 -0.110 0.371 127 H C -1.733 173.773 175.328 0.297 0.000 1.169 127 H CA -1.708 54.297 56.048 -0.073 0.000 1.157 127 H CB 3.603 33.326 29.762 -0.066 0.000 1.789 127 H HN 0.063 7.909 8.280 -0.723 0.000 0.547 128 D N 0.595 121.261 120.400 0.442 0.000 2.819 128 D HA 0.297 5.157 4.640 0.152 -0.129 0.232 128 D C -1.382 174.999 176.300 0.134 0.000 1.160 128 D CA -0.131 54.022 54.000 0.255 0.000 0.858 128 D CB 4.596 45.554 40.800 0.264 0.000 1.610 128 D HN 0.284 8.834 8.370 0.485 0.110 0.481 129 T N 4.628 119.166 114.554 -0.026 0.000 2.824 129 T HA 0.718 5.390 4.350 0.215 -0.192 0.282 129 T C -1.137 173.528 174.700 -0.058 0.000 0.993 129 T CA -0.267 61.883 62.100 0.083 0.000 0.967 129 T CB 2.104 71.053 68.868 0.134 0.000 0.960 129 T HN 0.266 8.745 8.240 -0.076 -0.285 0.441 130 F N 6.427 126.570 119.950 0.322 0.000 2.480 130 F HA 0.874 5.831 4.527 0.356 -0.216 0.329 130 F C -0.400 175.686 175.800 0.477 0.000 1.091 130 F CA -1.599 56.629 58.000 0.380 0.000 0.972 130 F CB 3.640 42.878 39.000 0.398 0.000 1.150 130 F HN 0.867 9.459 8.300 0.487 0.000 0.467 131 T N -2.919 112.023 114.554 0.646 0.000 2.865 131 T HA 0.600 5.463 4.350 0.616 -0.143 0.294 131 T C 0.147 175.021 174.700 0.290 0.000 1.119 131 T CA -1.982 60.404 62.100 0.477 0.000 1.007 131 T CB 3.381 72.401 68.868 0.252 0.000 1.225 131 T HN 0.771 9.352 8.240 0.568 0.000 0.515 132 K N 1.710 122.076 120.400 -0.058 0.000 2.469 132 K HA 0.152 4.428 4.320 -0.291 -0.130 0.201 132 K C -1.282 175.314 176.600 -0.006 0.000 1.028 132 K CA 0.345 56.484 56.287 -0.247 0.000 1.170 132 K CB 0.065 32.241 32.500 -0.539 0.000 0.874 132 K HN 0.508 8.725 8.250 -0.054 0.000 0.507 133 V N 0.000 119.951 119.914 0.062 0.000 2.409 133 V HA 0.000 4.078 4.120 -0.070 0.000 0.244 133 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 133 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 133 V HN 0.000 8.152 8.190 0.118 0.109 0.556