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 2cqo_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMNS GRPETMENLP ALYTIFQGEV AMVTDYGAFI KIPGCRKQGL DATA SEQUENCE VHRTHMSSCR VDKPSEIVDV GDKVWVKLIG REMKNDRIKV SLSMKVVNQG DATA SEQUENCE TGKDLDPNNV IIESGPSSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -6 G C 0.000 174.901 174.900 0.001 0.000 0.946 -6 G CA 0.000 45.101 45.100 0.001 0.000 0.502 -5 S N 0.076 115.777 115.700 0.002 0.000 2.448 -5 S HA 0.065 4.536 4.470 0.001 0.000 0.279 -5 S C 0.189 174.790 174.600 0.002 0.000 1.195 -5 S CA -0.075 58.126 58.200 0.002 0.000 1.051 -5 S CB 0.506 63.707 63.200 0.002 0.000 0.948 -5 S HN -0.052 8.259 8.310 0.002 0.000 0.493 -4 S N 5.075 120.776 115.700 0.002 0.000 2.465 -4 S HA 0.139 4.610 4.470 0.003 0.000 0.279 -4 S C -0.498 174.104 174.600 0.003 0.000 1.201 -4 S CA 0.073 58.275 58.200 0.003 0.000 1.053 -4 S CB 0.532 63.733 63.200 0.002 0.000 0.953 -4 S HN 0.383 8.695 8.310 0.002 0.000 0.488 -3 G N 3.936 112.738 108.800 0.004 0.000 2.377 -3 G HA2 -0.059 3.903 3.960 0.004 0.000 0.297 -3 G HA3 -0.059 3.903 3.960 0.004 0.000 0.297 -3 G C -1.834 173.069 174.900 0.005 0.000 1.547 -3 G CA -0.248 44.855 45.100 0.004 0.000 0.833 -3 G HN -0.038 8.254 8.290 0.003 0.000 0.583 -2 S N 0.175 115.879 115.700 0.005 0.000 2.580 -2 S HA 0.245 4.718 4.470 0.005 0.000 0.274 -2 S C 0.183 174.787 174.600 0.007 0.000 1.329 -2 S CA 0.032 58.236 58.200 0.006 0.000 1.036 -2 S CB 0.837 64.040 63.200 0.006 0.000 0.919 -2 S HN -0.072 8.241 8.310 0.005 0.000 0.515 -1 S N 1.612 117.316 115.700 0.007 0.000 2.591 -1 S HA 0.218 4.693 4.470 0.008 0.000 0.235 -1 S C 0.142 174.748 174.600 0.009 0.000 1.074 -1 S CA 0.234 58.438 58.200 0.008 0.000 0.925 -1 S CB 0.523 63.728 63.200 0.008 0.000 0.818 -1 S HN 0.391 8.705 8.310 0.007 0.000 0.535 0 G N 0.419 109.224 108.800 0.008 0.000 2.691 0 G HA2 0.080 4.045 3.960 0.009 0.000 0.298 0 G HA3 0.080 4.045 3.960 0.010 0.000 0.298 0 G C -1.356 173.548 174.900 0.007 0.000 1.471 0 G CA 0.159 45.264 45.100 0.009 0.000 0.912 0 G HN -0.574 7.721 8.290 0.008 0.000 0.553 1 M N -1.165 118.439 119.600 0.007 0.000 2.379 1 M HA 0.121 4.605 4.480 0.006 0.000 0.268 1 M C -0.752 175.552 176.300 0.006 0.000 1.185 1 M CA 0.172 55.476 55.300 0.006 0.000 1.121 1 M CB 1.342 33.945 32.600 0.005 0.000 1.608 1 M HN -0.021 8.274 8.290 0.008 0.000 0.569 2 N N 1.525 120.229 118.700 0.006 0.000 2.558 2 N HA 0.190 4.933 4.740 0.005 0.000 0.242 2 N C -1.083 174.431 175.510 0.007 0.000 0.979 2 N CA -0.188 52.865 53.050 0.006 0.000 0.931 2 N CB 0.121 38.612 38.487 0.006 0.000 1.122 2 N HN -0.188 8.196 8.380 0.007 0.000 0.508 3 S N 4.233 119.937 115.700 0.006 0.000 2.541 3 S HA 0.146 4.621 4.470 0.008 0.000 0.283 3 S C 0.682 175.285 174.600 0.006 0.000 1.196 3 S CA 0.103 58.307 58.200 0.007 0.000 1.062 3 S CB 1.209 64.413 63.200 0.006 0.000 1.009 3 S HN 0.051 8.364 8.310 0.005 0.000 0.502 4 G N 1.285 110.089 108.800 0.006 0.000 3.068 4 G HA2 -0.269 3.694 3.960 0.005 0.000 0.685 4 G HA3 -0.269 3.693 3.960 0.004 0.000 0.685 4 G C -1.611 173.291 174.900 0.003 0.000 1.142 4 G CA -0.129 44.974 45.100 0.004 0.000 0.977 4 G HN 0.198 8.493 8.290 0.008 0.000 0.567 5 R N 4.952 125.453 120.500 0.002 0.000 2.575 5 R HA 0.247 4.587 4.340 0.000 0.000 0.293 5 R C -2.215 174.084 176.300 -0.003 0.000 0.983 5 R CA -2.789 53.311 56.100 -0.000 0.000 0.887 5 R CB 2.122 32.422 30.300 0.000 0.000 1.184 5 R HN 0.017 8.287 8.270 0.002 0.000 0.445 6 P HA 0.078 4.495 4.420 -0.005 0.000 0.288 6 P C -1.001 176.294 177.300 -0.008 0.000 1.291 6 P CA -0.657 62.439 63.100 -0.006 0.000 0.766 6 P CB 0.818 32.515 31.700 -0.005 0.000 1.242 7 E N -0.822 119.372 120.200 -0.009 0.000 2.028 7 E HA 0.169 4.510 4.350 -0.014 0.000 0.266 7 E C -0.585 176.008 176.600 -0.011 0.000 0.962 7 E CA -0.081 56.312 56.400 -0.012 0.000 0.784 7 E CB -0.411 29.281 29.700 -0.013 0.000 1.114 7 E HN 0.229 8.584 8.360 -0.008 0.000 0.414 8 T N -0.153 114.394 114.554 -0.012 0.000 2.949 8 T HA 0.359 4.704 4.350 -0.009 0.000 0.287 8 T C 0.187 174.880 174.700 -0.012 0.000 1.034 8 T CA -2.290 59.804 62.100 -0.010 0.000 1.018 8 T CB 1.493 70.356 68.868 -0.009 0.000 1.135 8 T HN -0.220 8.012 8.240 -0.013 0.000 0.532 9 M N -0.394 119.200 119.600 -0.011 0.000 2.260 9 M HA -0.206 4.267 4.480 -0.012 0.000 0.261 9 M C 0.664 176.956 176.300 -0.013 0.000 1.066 9 M CA 1.936 57.229 55.300 -0.011 0.000 1.082 9 M CB 0.165 32.760 32.600 -0.009 0.000 1.388 9 M HN 0.154 8.438 8.290 -0.009 0.000 0.419 10 E N -1.055 119.137 120.200 -0.013 0.000 2.325 10 E HA -0.028 4.313 4.350 -0.015 0.000 0.295 10 E C -1.056 175.533 176.600 -0.018 0.000 1.461 10 E CA -0.925 55.466 56.400 -0.014 0.000 1.698 10 E CB -1.495 28.198 29.700 -0.011 0.000 1.496 10 E HN 0.265 8.582 8.360 -0.011 0.037 0.474 11 N N -1.264 117.422 118.700 -0.024 0.000 2.251 11 N HA -0.115 4.608 4.740 -0.028 0.000 0.181 11 N C 0.626 176.107 175.510 -0.047 0.000 1.019 11 N CA 0.988 54.018 53.050 -0.033 0.000 0.862 11 N CB 0.204 38.668 38.487 -0.037 0.000 0.992 11 N HN -0.593 7.701 8.380 -0.023 0.072 0.429 12 L N -0.159 121.034 121.223 -0.049 0.000 2.517 12 L HA -0.128 4.145 4.340 -0.110 0.000 0.294 12 L C -0.847 175.998 176.870 -0.042 0.000 1.264 12 L CA -0.340 54.462 54.840 -0.064 0.000 0.839 12 L CB -0.703 41.333 42.059 -0.039 0.000 1.098 12 L HN -0.114 8.092 8.230 -0.039 0.000 0.525 13 P HA 0.036 4.473 4.420 0.029 0.000 0.273 13 P C -1.413 175.924 177.300 0.062 0.000 1.250 13 P CA -0.575 62.549 63.100 0.040 0.000 0.793 13 P CB 0.546 32.331 31.700 0.143 0.000 1.011 14 A N -1.753 121.110 122.820 0.071 0.000 2.310 14 A HA -0.082 4.243 4.320 0.009 0.000 0.260 14 A C -0.497 177.100 177.584 0.022 0.000 1.112 14 A CA -0.366 51.692 52.037 0.035 0.000 0.804 14 A CB 0.526 19.548 19.000 0.036 0.000 1.081 14 A HN -0.106 8.098 8.150 0.090 0.000 0.499 15 L N -0.872 120.311 121.223 -0.067 0.000 2.456 15 L HA -0.241 3.985 4.340 -0.189 0.000 0.272 15 L C -0.657 176.138 176.870 -0.126 0.000 1.189 15 L CA 1.379 56.084 54.840 -0.225 0.000 0.846 15 L CB 0.124 41.917 42.059 -0.444 0.000 1.111 15 L HN -0.060 8.127 8.230 -0.071 0.000 0.475 16 Y N -2.069 118.247 120.300 0.027 0.000 4.177 16 Y HA -0.375 4.367 4.550 -0.007 -0.196 0.227 16 Y C -0.813 175.096 175.900 0.014 0.000 1.154 16 Y CA 0.807 58.912 58.100 0.008 0.000 1.887 16 Y CB -3.349 35.114 38.460 0.004 0.000 1.594 16 Y HN -0.029 8.162 8.280 -0.148 0.000 0.668 17 T N 0.197 114.848 114.554 0.161 0.000 2.889 17 T HA 0.124 4.555 4.350 0.135 0.000 0.291 17 T C -0.725 174.018 174.700 0.072 0.000 0.995 17 T CA 0.687 62.879 62.100 0.154 0.000 1.092 17 T CB 1.338 70.338 68.868 0.220 0.000 0.954 17 T HN -0.717 7.577 8.240 0.142 0.031 0.506 18 I N 5.065 125.673 120.570 0.064 0.000 2.359 18 I HA 0.549 4.761 4.170 -0.228 -0.179 0.294 18 I C -0.728 175.501 176.117 0.188 0.000 0.987 18 I CA -0.644 60.641 61.300 -0.025 0.000 1.225 18 I CB 1.329 39.317 38.000 -0.021 0.000 1.366 18 I HN 0.284 8.554 8.210 0.100 0.000 0.466 19 F N 5.002 125.162 119.950 0.350 0.000 2.745 19 F HA 0.507 5.354 4.527 0.533 0.000 0.316 19 F C -2.652 173.291 175.800 0.239 0.000 1.155 19 F CA -2.192 56.029 58.000 0.368 0.000 0.937 19 F CB 1.750 40.840 39.000 0.150 0.000 1.361 19 F HN 0.525 8.522 8.300 -0.505 0.000 0.472 20 Q N 0.064 119.894 119.800 0.050 0.000 2.325 20 Q HA 0.393 4.414 4.340 -0.768 -0.142 0.262 20 Q C -0.526 175.377 176.000 -0.162 0.000 0.968 20 Q CA -1.103 54.299 55.803 -0.669 0.000 0.877 20 Q CB 2.362 30.165 28.738 -1.559 0.000 1.253 20 Q HN 0.219 8.603 8.270 0.190 0.000 0.448 21 G N 4.156 112.909 108.800 -0.078 0.000 2.605 21 G HA2 0.575 4.553 3.960 -0.043 0.000 0.296 21 G HA3 0.575 4.655 3.960 0.116 -0.049 0.296 21 G C -3.133 171.737 174.900 -0.049 0.000 1.304 21 G CA -0.866 44.232 45.100 -0.002 0.000 0.941 21 G HN 0.466 8.671 8.290 -0.142 0.000 0.475 22 E N -0.055 120.129 120.200 -0.027 0.000 2.202 22 E HA 0.684 5.169 4.350 -0.038 -0.158 0.272 22 E C -0.802 175.808 176.600 0.017 0.000 0.951 22 E CA -2.351 54.036 56.400 -0.022 0.000 0.813 22 E CB 3.655 33.337 29.700 -0.030 0.000 1.151 22 E HN -0.308 8.041 8.360 -0.019 0.000 0.398 23 V N 4.151 124.077 119.914 0.021 0.000 2.521 23 V HA 0.025 4.397 4.120 0.077 -0.206 0.286 23 V C -0.427 175.694 176.094 0.045 0.000 1.034 23 V CA 0.976 63.305 62.300 0.049 0.000 1.045 23 V CB -0.569 31.277 31.823 0.040 0.000 0.974 23 V HN 0.422 8.615 8.190 0.005 0.000 0.480 24 A N 8.429 131.293 122.820 0.073 0.000 2.108 24 A HA 0.292 4.622 4.320 0.016 0.000 0.206 24 A C -0.848 176.748 177.584 0.020 0.000 1.212 24 A CA 0.013 52.073 52.037 0.039 0.000 0.843 24 A CB 1.580 20.602 19.000 0.036 0.000 0.902 24 A HN 0.625 8.849 8.150 0.122 0.000 0.477 25 M N -0.686 118.959 119.600 0.076 0.000 2.421 25 M HA 0.212 4.685 4.480 -0.011 0.000 0.287 25 M C -2.504 173.872 176.300 0.126 0.000 1.183 25 M CA 0.243 55.568 55.300 0.041 0.000 0.916 25 M CB 3.815 36.334 32.600 -0.134 0.000 1.701 25 M HN -0.821 7.563 8.290 0.157 0.000 0.470 26 V N 4.746 124.686 119.914 0.043 0.000 2.444 26 V HA 0.323 4.471 4.120 0.046 0.000 0.294 26 V C -0.446 175.606 176.094 -0.070 0.000 1.022 26 V CA -1.586 60.721 62.300 0.011 0.000 0.850 26 V CB 1.872 33.689 31.823 -0.010 0.000 0.992 26 V HN 0.338 8.528 8.190 0.002 0.000 0.426 27 T N 3.460 117.914 114.554 -0.167 0.000 2.916 27 T HA 0.399 4.558 4.350 -0.319 0.000 0.292 27 T C 0.133 174.583 174.700 -0.418 0.000 1.064 27 T CA -2.580 59.254 62.100 -0.443 0.000 1.011 27 T CB 2.991 71.202 68.868 -1.096 0.000 1.152 27 T HN 0.825 8.901 8.240 -0.115 0.095 0.510 28 D N 0.029 120.197 120.400 -0.387 0.000 2.378 28 D HA -0.087 4.475 4.640 -0.130 0.000 0.227 28 D C -0.888 175.345 176.300 -0.112 0.000 1.012 28 D CA 1.971 55.866 54.000 -0.175 0.000 0.905 28 D CB -0.887 39.875 40.800 -0.064 0.000 0.895 28 D HN 0.561 8.686 8.370 -0.407 0.000 0.532 29 Y N -8.654 111.640 120.300 -0.010 0.000 2.626 29 Y HA 0.314 4.764 4.550 -0.166 0.000 0.248 29 Y C -0.802 175.039 175.900 -0.098 0.000 1.147 29 Y CA -2.450 55.604 58.100 -0.077 0.000 1.219 29 Y CB 0.864 39.339 38.460 0.026 0.000 1.279 29 Y HN -0.863 6.794 8.280 -0.859 0.108 0.541 30 G N -1.635 107.132 108.800 -0.055 0.000 2.352 30 G HA2 -0.122 3.868 3.960 -0.003 0.000 0.283 30 G HA3 -0.122 3.966 3.960 0.136 -0.046 0.283 30 G C -3.350 171.535 174.900 -0.024 0.000 1.308 30 G CA 0.612 45.723 45.100 0.018 0.000 0.892 30 G HN -0.540 7.499 8.290 -0.228 0.114 0.504 31 A N -2.213 120.608 122.820 0.002 0.000 2.549 31 A HA 0.786 5.309 4.320 0.168 -0.103 0.297 31 A C -2.352 175.254 177.584 0.036 0.000 1.061 31 A CA -1.171 50.910 52.037 0.074 0.000 0.690 31 A CB 3.542 22.576 19.000 0.056 0.000 1.287 31 A HN -0.112 7.926 8.150 -0.017 0.102 0.402 32 F N 0.665 120.641 119.950 0.043 0.000 2.394 32 F HA 0.749 5.509 4.527 0.073 -0.190 0.340 32 F C -0.493 175.333 175.800 0.043 0.000 1.105 32 F CA -0.849 57.184 58.000 0.054 0.000 1.124 32 F CB 2.067 41.095 39.000 0.048 0.000 1.145 32 F HN 0.537 9.052 8.300 0.547 0.113 0.505 33 I N 1.496 122.176 120.570 0.184 0.000 2.569 33 I HA 0.537 4.960 4.170 0.119 -0.181 0.296 33 I C -0.919 175.271 176.117 0.122 0.000 1.028 33 I CA -2.787 58.596 61.300 0.138 0.000 1.082 33 I CB 2.791 40.873 38.000 0.137 0.000 1.264 33 I HN 0.635 8.933 8.210 0.146 0.000 0.429 34 K N 4.922 125.365 120.400 0.071 0.000 2.234 34 K HA 0.252 4.587 4.320 0.024 0.000 0.277 34 K C -0.815 175.760 176.600 -0.043 0.000 1.038 34 K CA -1.062 55.235 56.287 0.018 0.000 0.888 34 K CB 0.754 33.255 32.500 0.003 0.000 1.091 34 K HN 0.420 8.707 8.250 0.062 0.000 0.467 35 I N 5.349 125.837 120.570 -0.136 0.000 2.428 35 I HA 0.120 4.069 4.170 -0.369 0.000 0.289 35 I C -1.988 173.988 176.117 -0.235 0.000 1.019 35 I CA -2.593 58.501 61.300 -0.343 0.000 1.351 35 I CB 0.456 38.080 38.000 -0.627 0.000 1.412 35 I HN 0.210 8.355 8.210 -0.108 0.000 0.513 36 P HA -0.008 4.354 4.420 -0.096 0.000 0.269 36 P C -0.116 177.111 177.300 -0.121 0.000 1.252 36 P CA 0.102 63.127 63.100 -0.127 0.000 0.780 36 P CB -0.589 31.060 31.700 -0.086 0.000 0.829 37 G N 4.343 113.088 108.800 -0.091 0.000 2.325 37 G HA2 -0.290 3.637 3.960 -0.054 0.000 0.248 37 G HA3 -0.290 3.631 3.960 -0.064 0.000 0.248 37 G C -1.341 173.507 174.900 -0.087 0.000 1.108 37 G CA -0.102 44.954 45.100 -0.073 0.000 0.881 37 G HN 0.289 8.531 8.290 -0.080 0.000 0.494 38 C N -3.596 115.649 119.300 -0.091 0.000 3.307 38 C HA 0.385 4.880 4.460 -0.077 -0.081 0.350 38 C C -2.053 172.903 174.990 -0.057 0.000 1.549 38 C CA -3.073 55.893 59.018 -0.087 0.000 1.396 38 C CB 2.852 30.514 27.740 -0.130 0.000 1.970 38 C HN -0.648 7.531 8.230 -0.085 0.000 0.441 39 R N -1.309 119.164 120.500 -0.045 0.000 2.412 39 R HA 0.119 4.443 4.340 -0.027 0.000 0.212 39 R C 0.076 176.367 176.300 -0.016 0.000 0.878 39 R CA 0.306 56.389 56.100 -0.027 0.000 1.022 39 R CB 2.092 32.379 30.300 -0.021 0.000 1.265 39 R HN 0.137 8.543 8.270 -0.049 -0.165 0.620 40 K N -0.316 120.075 120.400 -0.015 0.000 2.221 40 K HA 0.275 4.607 4.320 0.019 0.000 0.243 40 K C -1.627 174.984 176.600 0.019 0.000 0.968 40 K CA -1.378 54.915 56.287 0.010 0.000 0.846 40 K CB 2.210 34.720 32.500 0.016 0.000 1.141 40 K HN -0.247 7.986 8.250 -0.028 0.000 0.434 41 Q N -0.934 118.909 119.800 0.071 0.000 2.257 41 Q HA 0.304 4.681 4.340 0.062 0.000 0.262 41 Q C -0.084 175.997 176.000 0.136 0.000 0.997 41 Q CA -0.668 55.202 55.803 0.112 0.000 0.873 41 Q CB 2.687 31.535 28.738 0.183 0.000 1.312 41 Q HN 0.114 8.437 8.270 0.089 0.000 0.450 42 G N -0.201 108.662 108.800 0.106 0.000 2.434 42 G HA2 0.463 4.438 3.960 0.025 0.000 0.330 42 G HA3 0.463 4.460 3.960 0.063 0.000 0.330 42 G C -2.630 172.206 174.900 -0.106 0.000 1.155 42 G CA -1.191 43.931 45.100 0.038 0.000 0.917 42 G HN 0.000 8.357 8.290 0.112 0.000 0.493 43 L N 0.694 121.761 121.223 -0.261 0.000 2.329 43 L HA 0.581 4.590 4.340 -0.763 -0.126 0.279 43 L C -1.719 175.016 176.870 -0.225 0.000 1.014 43 L CA -1.175 53.347 54.840 -0.530 0.000 0.814 43 L CB 3.763 45.387 42.059 -0.725 0.000 1.257 43 L HN -0.101 8.031 8.230 -0.164 0.000 0.424 44 V N 7.178 126.998 119.914 -0.157 0.000 2.293 44 V HA 0.377 4.666 4.120 -0.027 -0.185 0.275 44 V C -0.811 175.340 176.094 0.094 0.000 1.021 44 V CA -1.788 60.502 62.300 -0.016 0.000 0.815 44 V CB 0.691 32.520 31.823 0.011 0.000 1.025 44 V HN 0.582 8.527 8.190 -0.226 0.109 0.448 45 H N 8.177 127.278 119.070 0.052 0.000 3.058 45 H HA -0.107 4.732 4.556 0.144 -0.196 0.347 45 H C 1.385 176.800 175.328 0.144 0.000 1.087 45 H CA 1.740 57.872 56.048 0.140 0.000 1.375 45 H CB 1.737 31.624 29.762 0.208 0.000 1.312 45 H HN 0.418 8.817 8.280 0.199 0.000 0.607 46 R N 4.127 124.474 120.500 -0.255 0.000 2.120 46 R HA -0.332 3.967 4.340 -0.069 0.000 0.234 46 R C 1.633 177.877 176.300 -0.093 0.000 1.123 46 R CA 3.515 59.517 56.100 -0.163 0.000 0.975 46 R CB -0.284 29.887 30.300 -0.214 0.000 0.866 46 R HN 0.130 7.950 8.270 -0.636 0.069 0.446 47 T N -4.445 110.054 114.554 -0.092 0.000 2.833 47 T HA -0.330 3.974 4.350 -0.076 0.000 0.269 47 T C 0.468 175.088 174.700 -0.134 0.000 1.054 47 T CA 3.478 65.541 62.100 -0.063 0.000 1.135 47 T CB -0.062 68.810 68.868 0.008 0.000 0.869 47 T HN -0.650 7.435 8.240 -0.223 0.022 0.466 48 H N -0.908 118.201 119.070 0.064 0.000 2.582 48 H HA 0.156 4.736 4.556 0.040 0.000 0.269 48 H C 1.685 177.028 175.328 0.025 0.000 0.962 48 H CA 1.853 57.930 56.048 0.048 0.000 1.230 48 H CB 0.659 30.460 29.762 0.064 0.000 1.445 48 H HN -0.652 7.642 8.280 0.256 0.140 0.528 49 M N -1.804 117.867 119.600 0.119 0.000 2.195 49 M HA -0.319 4.204 4.480 0.072 0.000 0.260 49 M C 0.308 176.632 176.300 0.040 0.000 1.066 49 M CA 4.302 59.640 55.300 0.062 0.000 1.089 49 M CB 0.677 33.291 32.600 0.024 0.000 1.377 49 M HN -0.311 7.941 8.290 0.116 0.107 0.411 50 S N -4.340 111.373 115.700 0.022 0.000 2.603 50 S HA 0.145 4.627 4.470 0.019 0.000 0.274 50 S C -0.639 173.956 174.600 -0.008 0.000 1.168 50 S CA -1.253 56.952 58.200 0.009 0.000 0.963 50 S CB 1.598 64.799 63.200 0.001 0.000 1.078 50 S HN -0.832 7.464 8.310 0.014 0.023 0.477 51 S N 5.716 121.413 115.700 -0.005 0.000 2.359 51 S HA -0.223 4.228 4.470 -0.031 0.000 0.222 51 S C 0.922 175.508 174.600 -0.024 0.000 1.038 51 S CA 2.333 60.521 58.200 -0.019 0.000 1.051 51 S CB -0.008 63.186 63.200 -0.011 0.000 0.944 51 S HN 0.227 8.540 8.310 0.005 0.000 0.433 52 C N 1.944 121.234 119.300 -0.016 0.000 2.877 52 C HA -0.142 4.308 4.460 -0.017 0.000 0.302 52 C C -0.846 174.132 174.990 -0.019 0.000 1.416 52 C CA -0.515 58.494 59.018 -0.016 0.000 2.113 52 C CB 1.212 28.945 27.740 -0.010 0.000 2.271 52 C HN -0.284 7.940 8.230 -0.010 0.000 0.729 53 R N 0.684 121.174 120.500 -0.017 0.000 2.522 53 R HA -0.106 4.221 4.340 -0.022 0.000 0.284 53 R C -0.597 175.692 176.300 -0.018 0.000 1.032 53 R CA 0.505 56.594 56.100 -0.018 0.000 1.049 53 R CB -0.189 30.103 30.300 -0.013 0.000 0.956 53 R HN -0.088 8.174 8.270 -0.014 0.000 0.422 54 V N 5.607 125.507 119.914 -0.024 0.000 2.334 54 V HA 0.083 4.191 4.120 -0.020 0.000 0.281 54 V C -0.942 175.137 176.094 -0.024 0.000 1.016 54 V CA -0.208 62.077 62.300 -0.026 0.000 0.832 54 V CB -0.159 31.643 31.823 -0.036 0.000 0.999 54 V HN 0.175 8.349 8.190 -0.027 0.000 0.439 55 D N 5.934 126.323 120.400 -0.019 0.000 2.431 55 D HA 0.152 4.783 4.640 -0.015 0.000 0.235 55 D C -0.251 176.038 176.300 -0.017 0.000 0.980 55 D CA 1.065 55.056 54.000 -0.015 0.000 0.912 55 D CB 1.076 41.870 40.800 -0.010 0.000 1.056 55 D HN 0.406 8.766 8.370 -0.017 0.000 0.494 56 K N -0.054 120.335 120.400 -0.019 0.000 2.646 56 K HA 0.471 4.776 4.320 -0.024 0.000 0.210 56 K C -1.658 174.927 176.600 -0.025 0.000 1.020 56 K CA -2.119 54.155 56.287 -0.021 0.000 1.040 56 K CB 1.565 34.056 32.500 -0.016 0.000 1.253 56 K HN -0.238 8.002 8.250 -0.017 0.000 0.532 57 P HA -0.082 4.322 4.420 -0.026 0.000 0.226 57 P C -0.019 177.260 177.300 -0.035 0.000 1.153 57 P CA 1.238 64.316 63.100 -0.036 0.000 0.777 57 P CB 0.297 31.964 31.700 -0.054 0.000 0.794 58 S N -5.258 110.418 115.700 -0.040 0.000 2.561 58 S HA -0.140 4.307 4.470 -0.039 0.000 0.225 58 S C 0.757 175.344 174.600 -0.022 0.000 0.977 58 S CA 1.835 60.014 58.200 -0.036 0.000 0.926 58 S CB -0.502 62.673 63.200 -0.042 0.000 0.769 58 S HN -0.118 8.118 8.310 -0.042 0.049 0.533 59 E N -1.336 118.854 120.200 -0.018 0.000 2.465 59 E HA 0.102 4.446 4.350 -0.010 0.000 0.209 59 E C 0.478 177.074 176.600 -0.007 0.000 0.951 59 E CA 0.326 56.719 56.400 -0.011 0.000 0.997 59 E CB 0.740 30.434 29.700 -0.010 0.000 1.025 59 E HN -0.653 7.510 8.360 -0.020 0.185 0.500 60 I N -0.341 120.225 120.570 -0.007 0.000 2.286 60 I HA -0.268 3.902 4.170 0.001 0.000 0.245 60 I C 0.756 176.874 176.117 0.003 0.000 1.104 60 I CA 2.166 63.465 61.300 -0.001 0.000 1.397 60 I CB 0.757 38.756 38.000 -0.001 0.000 1.072 60 I HN -0.708 7.377 8.210 -0.012 0.118 0.417 61 V N -8.067 111.848 119.914 0.001 0.000 3.158 61 V HA 0.379 4.503 4.120 0.006 0.000 0.311 61 V C -2.402 173.694 176.094 0.002 0.000 1.181 61 V CA -2.449 59.855 62.300 0.005 0.000 1.054 61 V CB 3.347 35.177 31.823 0.012 0.000 1.085 61 V HN -0.866 7.322 8.190 -0.003 0.000 0.446 62 D N -1.128 119.274 120.400 0.004 0.000 2.886 62 D HA 0.230 4.870 4.640 0.000 0.000 0.216 62 D C -0.993 175.309 176.300 0.003 0.000 1.256 62 D CA -0.754 53.247 54.000 0.001 0.000 0.844 62 D CB 3.324 44.123 40.800 -0.002 0.000 1.669 62 D HN -0.379 8.086 8.370 0.006 -0.092 0.513 63 V N 1.823 121.739 119.914 0.004 0.000 2.742 63 V HA -0.658 3.579 4.120 0.011 -0.111 0.302 63 V C 1.619 177.712 176.094 -0.002 0.000 1.133 63 V CA 2.455 64.757 62.300 0.003 0.000 1.284 63 V CB -0.961 30.861 31.823 -0.003 0.000 0.850 63 V HN 0.576 8.767 8.190 0.002 0.000 0.494 64 G N 7.134 115.932 108.800 -0.003 0.000 2.253 64 G HA2 -0.310 3.644 3.960 -0.011 0.000 0.209 64 G HA3 -0.310 3.646 3.960 -0.008 0.000 0.209 64 G C -0.661 174.231 174.900 -0.012 0.000 0.997 64 G CA -0.500 44.595 45.100 -0.008 0.000 0.640 64 G HN 0.411 8.701 8.290 0.001 0.000 0.496 65 D N 3.230 123.625 120.400 -0.009 0.000 2.256 65 D HA 0.177 4.808 4.640 -0.015 0.000 0.250 65 D C -1.383 174.901 176.300 -0.027 0.000 1.093 65 D CA 0.008 54.000 54.000 -0.013 0.000 0.882 65 D CB 1.197 41.995 40.800 -0.004 0.000 1.185 65 D HN -0.157 8.140 8.370 -0.003 0.071 0.437 66 K N 3.937 124.308 120.400 -0.048 0.000 2.185 66 K HA 0.425 4.845 4.320 -0.089 -0.154 0.269 66 K C -1.167 175.360 176.600 -0.122 0.000 0.987 66 K CA -0.804 55.424 56.287 -0.098 0.000 0.865 66 K CB 1.440 33.861 32.500 -0.132 0.000 1.090 66 K HN 0.176 8.402 8.250 -0.040 0.000 0.450 67 V N 0.164 119.986 119.914 -0.153 0.000 3.182 67 V HA 0.365 4.423 4.120 -0.103 0.000 0.308 67 V C -2.230 173.733 176.094 -0.218 0.000 1.240 67 V CA -2.153 60.074 62.300 -0.122 0.000 1.063 67 V CB 3.554 35.376 31.823 -0.000 0.000 1.076 67 V HN 0.736 8.841 8.190 -0.142 0.000 0.446 68 W N -0.726 120.575 121.300 0.001 0.000 2.390 68 W HA 0.471 5.276 4.660 -0.022 -0.158 0.312 68 W C -0.178 176.278 176.519 -0.106 0.000 1.123 68 W CA -0.459 56.861 57.345 -0.041 0.000 1.202 68 W CB 1.532 30.967 29.460 -0.041 0.000 1.251 68 W HN -0.473 8.084 8.180 0.233 -0.237 0.511 69 V N -5.597 114.305 119.914 -0.020 0.000 3.040 69 V HA 0.944 5.163 4.120 -0.063 -0.137 0.312 69 V C -2.264 173.558 176.094 -0.453 0.000 1.115 69 V CA -3.002 59.183 62.300 -0.192 0.000 0.998 69 V CB 4.424 36.149 31.823 -0.163 0.000 1.042 69 V HN 0.545 8.688 8.190 -0.079 0.000 0.433 70 K N 1.687 121.920 120.400 -0.277 0.000 2.426 70 K HA 0.679 4.999 4.320 -0.372 -0.223 0.254 70 K C -1.164 175.376 176.600 -0.100 0.000 0.936 70 K CA -2.467 53.685 56.287 -0.224 0.000 0.801 70 K CB 4.218 36.671 32.500 -0.077 0.000 1.139 70 K HN 0.411 8.568 8.250 -0.156 0.000 0.424 71 L N 7.737 128.942 121.223 -0.030 0.000 2.513 71 L HA -0.128 4.378 4.340 0.051 -0.136 0.272 71 L C -0.489 176.440 176.870 0.099 0.000 1.187 71 L CA 1.289 56.166 54.840 0.063 0.000 0.895 71 L CB 0.674 42.802 42.059 0.116 0.000 1.147 71 L HN 0.080 8.276 8.230 -0.057 0.000 0.483 72 I N -0.640 119.960 120.570 0.050 0.000 4.032 72 I HA 0.415 4.783 4.170 0.330 0.000 0.313 72 I C -0.544 175.593 176.117 0.033 0.000 1.272 72 I CA -0.216 61.152 61.300 0.114 0.000 1.307 72 I CB 1.693 39.698 38.000 0.008 0.000 1.155 72 I HN -0.073 8.137 8.210 -0.002 0.000 0.431 73 G N -1.001 107.776 108.800 -0.038 0.000 2.505 73 G HA2 0.181 4.084 3.960 -0.096 0.000 0.292 73 G HA3 0.181 4.115 3.960 -0.045 0.000 0.292 73 G C -3.120 171.747 174.900 -0.055 0.000 1.332 73 G CA 0.511 45.574 45.100 -0.061 0.000 1.286 73 G HN -0.815 7.454 8.290 -0.034 0.000 0.606 74 R N 3.287 123.747 120.500 -0.066 0.000 2.480 74 R HA 0.679 5.121 4.340 -0.028 -0.119 0.306 74 R C -1.227 175.050 176.300 -0.040 0.000 0.958 74 R CA -1.395 54.680 56.100 -0.042 0.000 0.861 74 R CB 2.359 32.636 30.300 -0.037 0.000 1.171 74 R HN -0.003 8.210 8.270 -0.095 0.000 0.445 75 E N 5.288 125.472 120.200 -0.027 0.000 2.241 75 E HA 0.327 4.662 4.350 -0.026 0.000 0.263 75 E C -1.997 174.594 176.600 -0.015 0.000 0.882 75 E CA -0.754 55.632 56.400 -0.023 0.000 0.769 75 E CB 3.677 33.364 29.700 -0.022 0.000 1.185 75 E HN 0.594 8.940 8.360 -0.022 0.000 0.415 76 M N 5.117 124.708 119.600 -0.014 0.000 2.078 76 M HA 0.201 4.678 4.480 -0.007 0.000 0.320 76 M C -1.793 174.502 176.300 -0.008 0.000 0.969 76 M CA -1.066 54.228 55.300 -0.010 0.000 0.929 76 M CB 0.920 33.514 32.600 -0.010 0.000 1.504 76 M HN 0.318 8.598 8.290 -0.017 0.000 0.419 77 K N 5.738 126.134 120.400 -0.006 0.000 2.259 77 K HA 0.293 4.609 4.320 -0.006 0.000 0.249 77 K C 0.356 176.954 176.600 -0.003 0.000 0.942 77 K CA -1.367 54.917 56.287 -0.005 0.000 0.816 77 K CB 2.605 35.102 32.500 -0.005 0.000 1.155 77 K HN 0.419 8.667 8.250 -0.004 0.000 0.428 78 N N 3.904 122.602 118.700 -0.004 0.000 2.513 78 N HA -0.259 4.479 4.740 -0.003 0.000 0.187 78 N C 0.058 175.567 175.510 -0.002 0.000 1.056 78 N CA 2.538 55.586 53.050 -0.003 0.000 0.907 78 N CB -0.355 38.131 38.487 -0.003 0.000 0.954 78 N HN 0.390 8.768 8.380 -0.004 0.000 0.445 79 D N -2.664 117.736 120.400 -0.001 0.000 2.338 79 D HA 0.005 4.645 4.640 0.000 0.000 0.208 79 D C -1.153 175.148 176.300 0.002 0.000 0.997 79 D CA 0.770 54.770 54.000 -0.000 0.000 0.880 79 D CB 0.630 41.430 40.800 -0.001 0.000 0.980 79 D HN 0.038 8.334 8.370 -0.002 0.073 0.509 80 R N -4.626 115.876 120.500 0.002 0.000 2.825 80 R HA 0.138 4.483 4.340 0.008 0.000 0.274 80 R C -2.514 173.789 176.300 0.005 0.000 1.026 80 R CA -0.561 55.543 56.100 0.006 0.000 0.867 80 R CB 1.617 31.922 30.300 0.008 0.000 1.268 80 R HN -0.762 7.394 8.270 0.000 0.114 0.491 81 I N 0.697 121.273 120.570 0.010 0.000 2.433 81 I HA 0.373 4.663 4.170 0.002 -0.119 0.292 81 I C -1.177 174.949 176.117 0.015 0.000 1.001 81 I CA -0.831 60.475 61.300 0.009 0.000 1.119 81 I CB 2.614 40.619 38.000 0.009 0.000 1.289 81 I HN 0.365 8.584 8.210 0.015 0.000 0.438 82 K N 7.025 127.428 120.400 0.005 0.000 2.323 82 K HA 0.389 4.718 4.320 0.016 0.000 0.259 82 K C -2.347 174.250 176.600 -0.005 0.000 0.947 82 K CA -1.328 54.961 56.287 0.002 0.000 0.819 82 K CB 3.156 35.650 32.500 -0.010 0.000 1.109 82 K HN 0.812 9.061 8.250 -0.002 0.000 0.429 83 V N 6.349 126.261 119.914 -0.002 0.000 2.531 83 V HA 0.356 4.471 4.120 -0.008 0.000 0.301 83 V C -1.283 174.793 176.094 -0.029 0.000 1.034 83 V CA -0.877 61.420 62.300 -0.004 0.000 0.865 83 V CB 3.061 34.897 31.823 0.021 0.000 0.995 83 V HN 0.512 8.706 8.190 0.006 0.000 0.424 84 S N 7.199 122.876 115.700 -0.038 0.000 2.478 84 S HA 0.634 5.199 4.470 -0.093 -0.151 0.312 84 S C -1.441 173.120 174.600 -0.065 0.000 1.094 84 S CA -0.687 57.467 58.200 -0.077 0.000 1.081 84 S CB 1.875 65.011 63.200 -0.107 0.000 1.007 84 S HN 0.327 8.620 8.310 -0.028 0.000 0.475 85 L N 4.651 125.828 121.223 -0.076 0.000 2.341 85 L HA 0.426 4.854 4.340 -0.038 -0.112 0.267 85 L C -1.201 175.602 176.870 -0.111 0.000 1.009 85 L CA -1.127 53.682 54.840 -0.052 0.000 0.819 85 L CB 3.502 45.577 42.059 0.028 0.000 1.323 85 L HN 0.538 8.712 8.230 -0.093 0.000 0.425 86 S N -1.551 114.097 115.700 -0.086 0.000 2.542 86 S HA 0.422 4.888 4.470 -0.007 0.000 0.293 86 S C -1.075 173.537 174.600 0.021 0.000 1.089 86 S CA -0.240 57.942 58.200 -0.030 0.000 0.961 86 S CB 3.012 66.208 63.200 -0.008 0.000 1.062 86 S HN 0.086 8.349 8.310 -0.078 0.000 0.483 87 M N 2.659 122.304 119.600 0.075 0.000 2.379 87 M HA 0.365 4.872 4.480 0.044 0.000 0.268 87 M C 1.463 177.802 176.300 0.064 0.000 1.185 87 M CA 1.208 56.544 55.300 0.061 0.000 1.121 87 M CB 2.667 35.304 32.600 0.061 0.000 1.608 87 M HN 0.169 8.537 8.290 0.131 0.000 0.569 88 K N 2.096 122.546 120.400 0.083 0.000 2.442 88 K HA -0.154 4.189 4.320 0.039 0.000 0.198 88 K C 0.531 177.156 176.600 0.041 0.000 1.044 88 K CA 2.846 59.166 56.287 0.055 0.000 0.948 88 K CB -0.516 32.011 32.500 0.044 0.000 0.762 88 K HN -0.043 8.281 8.250 0.123 0.000 0.472 89 V N -8.892 111.050 119.914 0.048 0.000 3.319 89 V HA 0.315 4.439 4.120 0.008 0.000 0.317 89 V C -1.872 174.220 176.094 -0.002 0.000 1.411 89 V CA -1.361 60.950 62.300 0.019 0.000 1.112 89 V CB 0.419 32.257 31.823 0.024 0.000 1.031 89 V HN -0.482 7.669 8.190 0.065 0.078 0.448 90 V N -0.360 119.560 119.914 0.010 0.000 2.686 90 V HA 0.228 4.328 4.120 -0.032 0.000 0.306 90 V C -1.100 175.007 176.094 0.021 0.000 1.065 90 V CA -1.868 60.433 62.300 0.002 0.000 0.894 90 V CB 2.696 34.535 31.823 0.026 0.000 1.004 90 V HN -0.372 7.650 8.190 0.027 0.184 0.424 91 N N 4.787 123.474 118.700 -0.023 0.000 2.297 91 N HA -0.165 4.579 4.740 0.007 0.000 0.232 91 N C 0.212 175.765 175.510 0.072 0.000 1.311 91 N CA 1.303 54.347 53.050 -0.010 0.000 0.897 91 N CB 1.545 39.990 38.487 -0.071 0.000 1.137 91 N HN -0.244 8.095 8.380 -0.069 0.000 0.449 92 Q N -0.503 119.356 119.800 0.097 0.000 2.245 92 Q HA 0.138 4.687 4.340 0.350 0.000 0.236 92 Q C 0.575 176.693 176.000 0.195 0.000 0.842 92 Q CA 0.508 56.430 55.803 0.200 0.000 0.945 92 Q CB 0.502 29.317 28.738 0.128 0.000 1.122 92 Q HN 0.541 8.844 8.270 0.054 0.000 0.506 93 G N -0.975 107.880 108.800 0.091 0.000 2.545 93 G HA2 0.117 4.138 3.960 0.101 0.000 0.212 93 G HA3 0.117 4.099 3.960 0.036 0.000 0.212 93 G C 0.404 175.330 174.900 0.043 0.000 1.144 93 G CA 0.970 46.112 45.100 0.071 0.000 0.813 93 G HN 0.065 8.707 8.290 0.046 -0.324 0.531 94 T N -2.582 111.926 114.554 -0.077 0.000 3.010 94 T HA 0.065 4.350 4.350 -0.109 0.000 0.252 94 T C 0.781 175.083 174.700 -0.664 0.000 0.963 94 T CA 0.078 62.050 62.100 -0.213 0.000 0.952 94 T CB 2.078 70.840 68.868 -0.178 0.000 1.182 94 T HN -0.670 7.719 8.240 -0.091 -0.204 0.495 95 G N 2.064 110.424 108.800 -0.732 0.000 2.131 95 G HA2 -0.404 3.306 3.960 -0.710 0.000 0.223 95 G HA3 -0.404 1.908 3.960 -2.746 0.000 0.223 95 G C -1.009 173.488 174.900 -0.673 0.000 0.990 95 G CA -0.140 44.226 45.100 -1.222 0.000 0.671 95 G HN -0.167 7.903 8.290 -0.367 0.000 0.521 96 K N 0.565 120.723 120.400 -0.404 0.000 2.237 96 K HA 0.014 4.168 4.320 -0.276 0.000 0.270 96 K C -0.483 176.015 176.600 -0.169 0.000 1.015 96 K CA -0.357 55.776 56.287 -0.256 0.000 0.949 96 K CB 1.365 33.755 32.500 -0.183 0.000 0.976 96 K HN -0.596 7.402 8.250 -0.356 0.039 0.472 97 D N 3.240 123.562 120.400 -0.130 0.000 2.493 97 D HA -0.185 4.404 4.640 -0.085 0.000 0.240 97 D C 0.309 176.564 176.300 -0.075 0.000 1.142 97 D CA 1.507 55.453 54.000 -0.090 0.000 0.872 97 D CB -0.045 40.710 40.800 -0.075 0.000 1.173 97 D HN 0.148 8.439 8.370 -0.133 0.000 0.467 98 L N 5.138 126.325 121.223 -0.060 0.000 2.609 98 L HA 0.131 4.440 4.340 -0.051 0.000 0.230 98 L C 0.456 177.299 176.870 -0.046 0.000 1.087 98 L CA 0.182 54.993 54.840 -0.048 0.000 0.874 98 L CB 1.617 43.654 42.059 -0.036 0.000 1.114 98 L HN -0.040 8.157 8.230 -0.055 0.000 0.488 99 D N -1.402 118.966 120.400 -0.053 0.000 2.443 99 D HA 0.380 4.987 4.640 -0.055 0.000 0.281 99 D C -1.322 174.923 176.300 -0.093 0.000 1.210 99 D CA -2.783 51.181 54.000 -0.061 0.000 0.875 99 D CB 0.892 41.663 40.800 -0.048 0.000 1.125 99 D HN -0.172 8.433 8.370 -0.055 -0.269 0.503 100 P HA 0.126 4.476 4.420 -0.116 0.000 0.239 100 P C -1.064 176.158 177.300 -0.129 0.000 1.184 100 P CA 0.963 64.001 63.100 -0.103 0.000 0.760 100 P CB 0.137 31.794 31.700 -0.071 0.000 0.884 101 N N -2.887 115.741 118.700 -0.121 0.000 2.305 101 N HA -0.114 4.561 4.740 -0.107 0.000 0.179 101 N C -0.767 174.637 175.510 -0.177 0.000 1.019 101 N CA 0.248 53.227 53.050 -0.118 0.000 0.869 101 N CB 0.297 38.739 38.487 -0.076 0.000 1.000 101 N HN -0.115 8.108 8.380 -0.102 0.096 0.431 102 N N -3.196 115.387 118.700 -0.195 0.000 2.758 102 N HA -0.305 4.429 4.740 -0.182 -0.104 0.248 102 N C -1.079 174.361 175.510 -0.117 0.000 1.076 102 N CA 1.221 54.127 53.050 -0.241 0.000 0.696 102 N CB -2.436 35.685 38.487 -0.611 0.000 0.979 102 N HN -0.378 8.077 8.380 -0.152 -0.166 0.550 103 V N -4.166 115.710 119.914 -0.063 0.000 2.922 103 V HA -0.061 4.048 4.120 -0.018 0.000 0.242 103 V C 1.852 177.946 176.094 0.000 0.000 1.094 103 V CA 1.685 63.970 62.300 -0.025 0.000 1.106 103 V CB 0.473 32.281 31.823 -0.026 0.000 0.799 103 V HN -0.728 7.530 8.190 -0.066 -0.108 0.474 104 I N -0.919 119.651 120.570 0.001 0.000 2.226 104 I HA -0.374 3.799 4.170 0.006 0.000 0.245 104 I C 1.232 177.385 176.117 0.060 0.000 1.100 104 I CA 3.122 64.431 61.300 0.016 0.000 1.374 104 I CB -0.182 37.822 38.000 0.005 0.000 1.057 104 I HN -0.406 7.796 8.210 -0.013 0.000 0.413 105 I N -8.098 112.533 120.570 0.102 0.000 2.530 105 I HA -0.300 4.098 4.170 0.380 0.000 0.257 105 I C -0.500 175.699 176.117 0.137 0.000 1.179 105 I CA 0.994 62.412 61.300 0.197 0.000 1.440 105 I CB -0.176 37.917 38.000 0.155 0.000 1.087 105 I HN -0.281 7.969 8.210 0.065 0.000 0.440 106 E N 0.998 121.246 120.200 0.081 0.000 2.167 106 E HA 0.013 4.404 4.350 0.068 0.000 0.284 106 E C -0.535 176.092 176.600 0.044 0.000 1.016 106 E CA -1.247 55.189 56.400 0.061 0.000 0.817 106 E CB 0.561 30.289 29.700 0.046 0.000 1.080 106 E HN -0.620 7.595 8.360 0.061 0.182 0.397 107 S N 5.693 121.418 115.700 0.041 0.000 2.808 107 S HA -0.236 4.250 4.470 0.027 0.000 0.342 107 S C 0.091 174.702 174.600 0.018 0.000 1.154 107 S CA 1.158 59.374 58.200 0.027 0.000 1.476 107 S CB -0.187 63.026 63.200 0.021 0.000 1.290 107 S HN 0.400 8.737 8.310 0.045 0.000 0.582 108 G N 5.271 114.079 108.800 0.014 0.000 2.511 108 G HA2 0.322 4.287 3.960 0.009 0.000 0.318 108 G HA3 0.322 4.286 3.960 0.008 0.000 0.318 108 G C -2.658 172.245 174.900 0.005 0.000 1.210 108 G CA -1.277 43.828 45.100 0.009 0.000 0.969 108 G HN -0.450 7.848 8.290 0.014 0.000 0.484 109 P HA 0.368 4.789 4.420 0.002 0.000 0.271 109 P C -1.157 176.142 177.300 -0.001 0.000 1.216 109 P CA 0.151 63.252 63.100 0.001 0.000 0.776 109 P CB 1.894 33.595 31.700 0.001 0.000 0.881 110 S N -0.670 115.029 115.700 -0.002 0.000 2.611 110 S HA 0.171 4.639 4.470 -0.004 0.000 0.268 110 S C -1.531 173.067 174.600 -0.003 0.000 1.156 110 S CA -0.596 57.601 58.200 -0.004 0.000 0.817 110 S CB 1.221 64.418 63.200 -0.006 0.000 1.122 110 S HN -0.109 8.201 8.310 -0.001 0.000 0.466 111 S N 1.564 117.261 115.700 -0.004 0.000 2.632 111 S HA 0.250 4.718 4.470 -0.003 0.000 0.271 111 S C 0.508 175.106 174.600 -0.004 0.000 1.260 111 S CA 0.005 58.202 58.200 -0.004 0.000 1.010 111 S CB 0.298 63.496 63.200 -0.004 0.000 0.965 111 S HN 0.088 8.395 8.310 -0.005 0.000 0.534 112 G N 0.000 108.798 108.800 -0.004 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 112 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 112 G HN 0.000 8.288 8.290 -0.003 0.000 0.925