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 2dly_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAED RSLQAEPWFF GAIKRADAEK QLLYSENQTG AFLIRESESQ DATA SEQUENCE KGDFSLSVLD EGVVKHYRIR RLDEGGFFLT RRKVFSTLNE FVNYYTTTSD DATA SEQUENCE GLCVKLEKPC LKIQVSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 5.308 121.008 115.700 0.000 0.000 2.621 2 S HA 0.350 4.816 4.470 -0.007 0.000 0.302 2 S C -0.361 174.238 174.600 -0.002 0.000 1.093 2 S CA -0.621 57.578 58.200 -0.002 0.000 1.017 2 S CB 2.093 65.293 63.200 0.001 0.000 1.077 2 S HN -0.052 8.518 8.310 0.004 -0.258 0.517 3 S N 3.307 119.002 115.700 -0.007 0.000 2.748 3 S HA 0.121 4.587 4.470 -0.007 0.000 0.241 3 S C -0.751 173.840 174.600 -0.016 0.000 1.064 3 S CA 0.897 59.091 58.200 -0.010 0.000 0.892 3 S CB 0.980 64.174 63.200 -0.010 0.000 0.810 3 S HN 0.453 8.757 8.310 -0.010 0.000 0.555 4 G N 0.461 109.250 108.800 -0.019 0.000 3.411 4 G HA2 0.140 4.079 3.960 -0.034 0.000 0.298 4 G HA3 0.140 4.083 3.960 -0.028 0.000 0.298 4 G C -1.656 173.227 174.900 -0.029 0.000 3.379 4 G CA -0.286 44.797 45.100 -0.028 0.000 0.608 4 G HN -0.164 8.116 8.290 -0.017 0.000 0.292 5 S N 5.154 120.833 115.700 -0.036 0.000 2.449 5 S HA 0.344 4.798 4.470 -0.028 0.000 0.310 5 S C -0.963 173.606 174.600 -0.051 0.000 1.096 5 S CA -0.054 58.123 58.200 -0.037 0.000 1.095 5 S CB 1.241 64.418 63.200 -0.038 0.000 1.007 5 S HN -0.030 8.257 8.310 -0.038 0.000 0.474 6 S N 4.362 120.045 115.700 -0.028 0.000 2.536 6 S HA 0.291 4.743 4.470 -0.029 0.000 0.271 6 S C -0.818 173.803 174.600 0.035 0.000 1.134 6 S CA -0.216 57.980 58.200 -0.007 0.000 0.897 6 S CB 3.230 66.427 63.200 -0.006 0.000 1.094 6 S HN 0.472 8.771 8.310 -0.017 0.000 0.473 7 G N 1.595 110.451 108.800 0.093 0.000 2.225 7 G HA2 -0.064 3.955 3.960 0.099 0.000 0.184 7 G HA3 -0.064 3.938 3.960 0.070 0.000 0.184 7 G C -2.837 172.169 174.900 0.177 0.000 2.549 7 G CA 0.485 45.649 45.100 0.107 0.000 0.925 7 G HN 0.140 8.512 8.290 0.137 0.000 0.550 8 A N 1.268 124.229 122.820 0.234 0.000 2.479 8 A HA 0.460 5.092 4.320 0.315 -0.123 0.296 8 A C -0.466 177.238 177.584 0.200 0.000 1.121 8 A CA -1.399 50.823 52.037 0.308 0.000 0.743 8 A CB 2.202 21.508 19.000 0.510 0.000 1.323 8 A HN -0.473 7.795 8.150 0.197 0.000 0.415 9 E N -0.371 119.966 120.200 0.227 0.000 2.055 9 E HA -0.328 4.106 4.350 0.141 0.000 0.209 9 E C 0.060 176.716 176.600 0.094 0.000 1.036 9 E CA 2.286 58.783 56.400 0.162 0.000 0.849 9 E CB 0.203 30.029 29.700 0.210 0.000 0.767 9 E HN 0.405 8.962 8.360 0.329 0.000 0.461 10 D N -0.080 120.350 120.400 0.051 0.000 2.441 10 D HA 0.047 4.695 4.640 0.013 0.000 0.221 10 D C 0.768 177.043 176.300 -0.042 0.000 1.156 10 D CA -0.395 53.599 54.000 -0.010 0.000 0.896 10 D CB -0.497 40.273 40.800 -0.049 0.000 1.028 10 D HN 0.093 8.495 8.370 0.054 0.000 0.509 11 R N 3.037 123.535 120.500 -0.002 0.000 2.154 11 R HA -0.487 3.873 4.340 0.034 0.000 0.248 11 R C 1.637 177.912 176.300 -0.040 0.000 1.155 11 R CA 3.780 59.882 56.100 0.002 0.000 0.979 11 R CB -0.053 30.253 30.300 0.011 0.000 0.869 11 R HN -0.016 8.263 8.270 0.014 0.000 0.452 12 S N -0.321 115.341 115.700 -0.064 0.000 2.387 12 S HA -0.287 4.142 4.470 -0.068 0.000 0.230 12 S C 1.551 176.055 174.600 -0.160 0.000 1.035 12 S CA 2.846 60.994 58.200 -0.088 0.000 1.014 12 S CB -1.093 62.064 63.200 -0.072 0.000 0.836 12 S HN -0.061 8.190 8.310 -0.048 0.029 0.466 13 L N 1.234 122.299 121.223 -0.263 0.000 2.197 13 L HA -0.428 3.598 4.340 -0.523 0.000 0.215 13 L C 2.392 179.080 176.870 -0.302 0.000 1.095 13 L CA 2.636 57.159 54.840 -0.529 0.000 0.764 13 L CB -0.461 40.940 42.059 -1.096 0.000 0.897 13 L HN 0.074 8.045 8.230 -0.232 0.120 0.436 14 Q N -1.713 118.045 119.800 -0.069 0.000 2.197 14 Q HA -0.501 3.962 4.340 0.204 0.000 0.207 14 Q C 1.747 177.693 176.000 -0.091 0.000 0.984 14 Q CA 2.977 58.801 55.803 0.035 0.000 0.869 14 Q CB -0.292 28.452 28.738 0.011 0.000 0.906 14 Q HN 0.010 8.069 8.270 -0.081 0.162 0.426 15 A N -3.933 118.799 122.820 -0.146 0.000 1.970 15 A HA -0.132 4.098 4.320 -0.150 0.000 0.216 15 A C 0.640 178.067 177.584 -0.260 0.000 1.170 15 A CA 1.129 53.064 52.037 -0.170 0.000 0.645 15 A CB -0.164 18.757 19.000 -0.130 0.000 0.816 15 A HN 0.165 8.080 8.150 -0.145 0.148 0.447 16 E N -1.270 118.697 120.200 -0.388 0.000 2.529 16 E HA -0.069 3.966 4.350 -0.525 0.000 0.259 16 E C -1.195 175.010 176.600 -0.658 0.000 0.966 16 E CA -1.585 54.404 56.400 -0.685 0.000 0.937 16 E CB -1.127 27.773 29.700 -1.333 0.000 0.923 16 E HN -0.509 7.512 8.360 -0.367 0.118 0.468 17 P HA -0.084 4.094 4.420 -0.404 0.000 0.215 17 P C -0.539 176.601 177.300 -0.266 0.000 1.157 17 P CA 2.011 64.887 63.100 -0.374 0.000 0.859 17 P CB 0.540 32.144 31.700 -0.160 0.000 0.786 18 W N -7.987 113.332 121.300 0.031 0.000 2.611 18 W HA -0.223 4.566 4.660 0.215 0.000 0.251 18 W C -0.969 175.818 176.519 0.446 0.000 1.265 18 W CA -1.584 55.848 57.345 0.145 0.000 1.295 18 W CB -1.012 28.384 29.460 -0.108 0.000 1.129 18 W HN -0.586 7.260 8.180 -0.556 0.000 0.630 19 F N 0.537 120.330 119.950 -0.262 0.000 2.411 19 F HA 0.153 4.999 4.527 0.251 -0.169 0.350 19 F C -2.090 173.652 175.800 -0.098 0.000 1.114 19 F CA -0.717 57.205 58.000 -0.130 0.000 1.135 19 F CB 1.255 39.899 39.000 -0.593 0.000 1.120 19 F HN -1.067 6.696 8.300 -0.589 0.184 0.495 20 F N 6.145 125.740 119.950 -0.591 0.000 2.577 20 F HA 0.295 4.608 4.527 -0.355 0.000 0.342 20 F C 0.220 175.669 175.800 -0.585 0.000 1.479 20 F CA -2.257 55.473 58.000 -0.450 0.000 1.110 20 F CB 0.325 39.192 39.000 -0.223 0.000 1.306 20 F HN 0.152 8.318 8.300 -0.222 0.000 0.554 21 G N 1.609 109.897 108.800 -0.853 0.000 2.685 21 G HA2 -0.464 3.126 3.960 -0.617 0.000 0.357 21 G HA3 -0.464 3.563 3.960 -0.275 -0.233 0.357 21 G C -1.181 173.532 174.900 -0.312 0.000 1.272 21 G CA 0.898 45.675 45.100 -0.539 0.000 0.972 21 G HN 0.035 7.562 8.290 -1.273 0.000 0.550 22 A N 3.057 125.788 122.820 -0.149 0.000 2.293 22 A HA 0.447 4.892 4.320 -0.114 -0.194 0.312 22 A C -1.675 175.870 177.584 -0.066 0.000 1.309 22 A CA -1.025 50.951 52.037 -0.101 0.000 0.839 22 A CB 0.888 19.838 19.000 -0.083 0.000 1.155 22 A HN -0.391 7.686 8.150 -0.120 0.000 0.501 23 I N -2.643 117.896 120.570 -0.052 0.000 3.294 23 I HA 0.572 4.725 4.170 -0.030 0.000 0.311 23 I C -2.082 174.015 176.117 -0.033 0.000 1.111 23 I CA -2.581 58.699 61.300 -0.033 0.000 0.976 23 I CB 3.341 41.331 38.000 -0.016 0.000 1.260 23 I HN -0.285 7.891 8.210 -0.057 0.000 0.474 24 K N -0.020 120.364 120.400 -0.028 0.000 2.123 24 K HA 0.424 4.723 4.320 -0.034 0.000 0.248 24 K C 1.312 177.902 176.600 -0.017 0.000 0.969 24 K CA -1.983 54.287 56.287 -0.028 0.000 0.882 24 K CB 1.746 34.229 32.500 -0.029 0.000 1.080 24 K HN 0.190 8.426 8.250 -0.024 0.000 0.441 25 R N 1.637 122.125 120.500 -0.019 0.000 2.154 25 R HA -0.419 3.988 4.340 0.112 0.000 0.248 25 R C 1.537 177.864 176.300 0.045 0.000 1.155 25 R CA 3.515 59.636 56.100 0.035 0.000 0.979 25 R CB -0.983 29.265 30.300 -0.086 0.000 0.869 25 R HN 0.661 8.902 8.270 -0.048 0.000 0.452 26 A N -0.260 122.564 122.820 0.006 0.000 1.858 26 A HA -0.309 4.021 4.320 0.018 0.000 0.216 26 A C 1.598 179.183 177.584 0.002 0.000 1.190 26 A CA 2.971 55.012 52.037 0.007 0.000 0.617 26 A CB -1.041 17.958 19.000 -0.003 0.000 0.827 26 A HN 0.060 8.179 8.150 -0.012 0.023 0.443 27 D N -1.262 119.133 120.400 -0.009 0.000 2.117 27 D HA -0.325 4.311 4.640 -0.006 0.000 0.197 27 D C 1.909 178.176 176.300 -0.054 0.000 0.987 27 D CA 3.095 57.084 54.000 -0.018 0.000 0.829 27 D CB -0.123 40.669 40.800 -0.013 0.000 0.961 27 D HN -0.637 7.727 8.370 -0.011 0.000 0.460 28 A N -0.779 121.996 122.820 -0.076 0.000 1.898 28 A HA -0.422 3.721 4.320 -0.294 0.000 0.216 28 A C 1.841 179.357 177.584 -0.112 0.000 1.181 28 A CA 3.169 55.112 52.037 -0.158 0.000 0.620 28 A CB -0.447 18.483 19.000 -0.115 0.000 0.819 28 A HN 0.039 8.163 8.150 -0.043 0.000 0.442 29 E N -0.966 119.215 120.200 -0.031 0.000 2.005 29 E HA -0.433 3.894 4.350 -0.037 0.000 0.198 29 E C 2.554 179.151 176.600 -0.005 0.000 1.010 29 E CA 3.299 59.691 56.400 -0.013 0.000 0.825 29 E CB -0.188 29.530 29.700 0.030 0.000 0.769 29 E HN 0.095 8.345 8.360 0.003 0.112 0.456 30 K N -1.785 118.623 120.400 0.013 0.000 2.207 30 K HA -0.399 3.957 4.320 0.060 0.000 0.208 30 K C 2.784 179.430 176.600 0.077 0.000 1.046 30 K CA 3.015 59.332 56.287 0.049 0.000 0.929 30 K CB -0.366 32.161 32.500 0.046 0.000 0.720 30 K HN -0.358 7.898 8.250 0.010 0.000 0.463 31 Q N -3.371 116.428 119.800 -0.002 0.000 2.083 31 Q HA -0.218 4.101 4.340 -0.036 0.000 0.198 31 Q C 2.133 178.135 176.000 0.004 0.000 0.969 31 Q CA 2.371 58.148 55.803 -0.043 0.000 0.838 31 Q CB 0.165 28.801 28.738 -0.171 0.000 0.900 31 Q HN -0.648 7.468 8.270 -0.042 0.129 0.436 32 L N -2.462 118.748 121.223 -0.021 0.000 2.023 32 L HA -0.170 4.174 4.340 0.006 0.000 0.205 32 L C 1.891 178.797 176.870 0.059 0.000 1.073 32 L CA 1.964 56.806 54.840 0.004 0.000 0.745 32 L CB 0.242 42.279 42.059 -0.037 0.000 0.900 32 L HN -0.053 8.043 8.230 -0.054 0.102 0.435 33 L N -5.147 116.107 121.223 0.052 0.000 2.349 33 L HA -0.279 4.079 4.340 0.030 0.000 0.220 33 L C 0.701 177.619 176.870 0.079 0.000 1.130 33 L CA 1.025 55.895 54.840 0.049 0.000 0.791 33 L CB -1.351 40.727 42.059 0.032 0.000 0.918 33 L HN -0.180 7.959 8.230 0.032 0.109 0.444 34 Y N -1.390 118.904 120.300 -0.010 0.000 2.748 34 Y HA -0.408 4.141 4.550 -0.001 0.000 0.352 34 Y C 0.574 176.476 175.900 0.002 0.000 1.274 34 Y CA 1.883 59.982 58.100 -0.002 0.000 1.472 34 Y CB 1.043 39.505 38.460 0.002 0.000 1.350 34 Y HN -0.948 7.294 8.280 0.232 0.178 0.672 35 S N -0.165 115.329 115.700 -0.342 0.000 2.315 35 S HA -0.124 4.289 4.470 -0.095 0.000 0.211 35 S C 0.391 175.016 174.600 0.041 0.000 1.029 35 S CA 1.846 59.948 58.200 -0.164 0.000 0.956 35 S CB 0.369 63.403 63.200 -0.276 0.000 0.918 35 S HN 0.127 7.739 8.310 -1.164 0.000 0.470 36 E N -0.367 119.926 120.200 0.155 0.000 2.233 36 E HA -0.296 4.125 4.350 0.118 0.000 0.210 36 E C -0.329 176.368 176.600 0.161 0.000 1.046 36 E CA 2.167 58.687 56.400 0.200 0.000 0.844 36 E CB -0.091 29.789 29.700 0.300 0.000 0.741 36 E HN 0.056 8.471 8.360 0.092 0.000 0.465 37 N N -2.311 116.512 118.700 0.205 0.000 2.529 37 N HA -0.048 4.755 4.740 0.106 0.000 0.278 37 N C -1.251 174.314 175.510 0.093 0.000 1.146 37 N CA 0.576 53.705 53.050 0.131 0.000 0.980 37 N CB 0.578 39.143 38.487 0.130 0.000 1.124 37 N HN -0.108 8.452 8.380 0.335 0.021 0.458 38 Q N -0.227 119.618 119.800 0.076 0.000 2.668 38 Q HA 0.214 4.585 4.340 0.051 0.000 0.298 38 Q C -0.617 175.420 176.000 0.063 0.000 1.071 38 Q CA -1.604 54.235 55.803 0.059 0.000 0.789 38 Q CB 4.021 32.789 28.738 0.050 0.000 1.497 38 Q HN 0.082 8.401 8.270 0.080 0.000 0.460 39 T N 2.304 116.888 114.554 0.050 0.000 2.596 39 T HA -0.676 3.845 4.350 0.050 -0.142 0.252 39 T C 0.521 175.263 174.700 0.069 0.000 1.033 39 T CA 2.929 65.059 62.100 0.051 0.000 1.215 39 T CB -0.642 68.248 68.868 0.036 0.000 1.011 39 T HN 0.342 8.606 8.240 0.041 0.000 0.498 40 G N 6.664 115.519 108.800 0.092 0.000 2.699 40 G HA2 -0.280 3.743 3.960 0.105 0.000 0.198 40 G HA3 -0.280 3.755 3.960 0.125 0.000 0.198 40 G C -0.792 174.254 174.900 0.243 0.000 1.033 40 G CA -0.034 45.147 45.100 0.134 0.000 0.728 40 G HN 0.796 9.024 8.290 0.087 0.114 0.484 41 A N 5.490 128.420 122.820 0.183 0.000 2.563 41 A HA 0.140 4.824 4.320 0.152 -0.273 0.256 41 A C -1.245 176.467 177.584 0.213 0.000 1.056 41 A CA 1.133 53.264 52.037 0.158 0.000 0.775 41 A CB -0.037 19.007 19.000 0.074 0.000 0.973 41 A HN -0.169 8.059 8.150 0.130 0.000 0.516 42 F N -0.788 119.208 119.950 0.077 0.000 2.579 42 F HA 1.107 5.872 4.527 0.045 -0.210 0.324 42 F C -2.162 173.718 175.800 0.132 0.000 1.058 42 F CA -3.760 54.287 58.000 0.078 0.000 0.944 42 F CB 3.799 42.842 39.000 0.071 0.000 1.245 42 F HN -0.335 7.913 8.300 -0.086 0.000 0.477 43 L N -3.898 117.423 121.223 0.163 0.000 2.641 43 L HA 0.594 5.256 4.340 0.300 -0.142 0.261 43 L C -2.361 174.627 176.870 0.195 0.000 0.926 43 L CA 0.120 55.024 54.840 0.106 0.000 0.917 43 L CB 3.304 45.118 42.059 -0.408 0.000 1.361 43 L HN 0.317 8.699 8.230 0.254 0.000 0.417 44 I N 4.257 125.073 120.570 0.410 0.000 2.385 44 I HA 0.849 5.417 4.170 0.234 -0.258 0.294 44 I C -0.942 175.361 176.117 0.312 0.000 0.988 44 I CA -1.231 60.279 61.300 0.350 0.000 1.265 44 I CB 2.210 40.430 38.000 0.367 0.000 1.388 44 I HN 0.852 9.356 8.210 0.661 0.102 0.480 45 R N 3.599 124.237 120.500 0.230 0.000 2.888 45 R HA 0.796 5.235 4.340 -0.015 -0.109 0.264 45 R C -1.276 175.106 176.300 0.137 0.000 1.045 45 R CA -2.903 53.259 56.100 0.105 0.000 0.962 45 R CB 3.597 33.904 30.300 0.012 0.000 1.210 45 R HN 0.470 8.877 8.270 0.229 0.000 0.479 46 E N 0.930 121.095 120.200 -0.060 0.000 2.130 46 E HA 0.184 4.281 4.350 -0.655 -0.140 0.284 46 E C -0.624 175.854 176.600 -0.203 0.000 1.018 46 E CA -0.620 55.595 56.400 -0.309 0.000 0.817 46 E CB 0.833 30.357 29.700 -0.294 0.000 1.078 46 E HN 0.189 8.388 8.360 -0.097 0.103 0.396 47 S N 4.590 120.166 115.700 -0.206 0.000 2.643 47 S HA -0.307 4.123 4.470 -0.066 0.000 0.310 47 S C 0.596 175.138 174.600 -0.097 0.000 1.253 47 S CA 1.426 59.561 58.200 -0.108 0.000 1.047 47 S CB 1.183 64.331 63.200 -0.087 0.000 0.767 47 S HN 0.278 8.299 8.310 -0.293 0.113 0.498 48 E N 7.218 127.379 120.200 -0.066 0.000 2.075 48 E HA -0.124 4.190 4.350 -0.060 0.000 0.190 48 E C 1.329 177.902 176.600 -0.046 0.000 0.969 48 E CA 2.159 58.526 56.400 -0.055 0.000 0.815 48 E CB 0.299 29.971 29.700 -0.046 0.000 0.776 48 E HN 0.497 8.823 8.360 -0.057 0.000 0.457 49 S N -1.037 114.638 115.700 -0.041 0.000 2.356 49 S HA -0.203 4.250 4.470 -0.028 0.000 0.223 49 S C 0.385 174.968 174.600 -0.028 0.000 1.032 49 S CA 1.829 60.010 58.200 -0.031 0.000 1.005 49 S CB 0.499 63.682 63.200 -0.028 0.000 0.867 49 S HN 0.209 8.493 8.310 -0.044 0.000 0.449 50 Q N 0.350 120.130 119.800 -0.033 0.000 2.345 50 Q HA 0.107 4.434 4.340 -0.021 0.000 0.268 50 Q C -1.789 174.180 176.000 -0.052 0.000 1.054 50 Q CA -0.445 55.340 55.803 -0.029 0.000 0.835 50 Q CB 2.148 30.878 28.738 -0.013 0.000 1.339 50 Q HN -0.765 7.482 8.270 -0.039 0.000 0.447 51 K N 3.448 123.824 120.400 -0.041 0.000 2.144 51 K HA 0.050 4.313 4.320 -0.095 0.000 0.270 51 K C 1.190 177.756 176.600 -0.057 0.000 1.005 51 K CA -0.410 55.842 56.287 -0.059 0.000 0.932 51 K CB 0.459 32.943 32.500 -0.026 0.000 1.021 51 K HN 0.152 8.388 8.250 -0.023 0.000 0.462 52 G N 5.913 114.643 108.800 -0.117 0.000 2.579 52 G HA2 -0.358 3.613 3.960 0.017 0.000 0.222 52 G HA3 -0.358 3.637 3.960 0.058 0.000 0.222 52 G C -0.466 174.336 174.900 -0.163 0.000 1.201 52 G CA 0.185 45.256 45.100 -0.048 0.000 0.710 52 G HN 0.411 8.596 8.290 -0.174 0.000 0.516 53 D N 4.281 124.618 120.400 -0.105 0.000 2.419 53 D HA -0.095 4.684 4.640 0.231 0.000 0.236 53 D C -0.676 175.462 176.300 -0.270 0.000 1.165 53 D CA 2.160 56.157 54.000 -0.005 0.000 0.882 53 D CB 0.246 41.060 40.800 0.023 0.000 1.201 53 D HN -0.587 7.654 8.370 -0.070 0.087 0.443 54 F N -1.019 119.010 119.950 0.132 0.000 2.620 54 F HA 0.777 5.526 4.527 0.081 -0.173 0.320 54 F C -0.971 174.866 175.800 0.061 0.000 1.069 54 F CA -1.433 56.615 58.000 0.081 0.000 0.953 54 F CB 4.821 43.836 39.000 0.024 0.000 1.322 54 F HN -0.472 8.066 8.300 0.397 0.000 0.479 55 S N -0.249 115.602 115.700 0.252 0.000 2.672 55 S HA 0.422 5.161 4.470 0.195 -0.152 0.291 55 S C -1.176 173.539 174.600 0.191 0.000 1.145 55 S CA -0.975 57.339 58.200 0.190 0.000 1.013 55 S CB 2.450 65.737 63.200 0.146 0.000 1.017 55 S HN 0.735 9.221 8.310 0.293 0.000 0.487 56 L N 6.637 127.991 121.223 0.218 0.000 2.282 56 L HA 0.350 4.809 4.340 0.199 0.000 0.287 56 L C -1.376 175.658 176.870 0.274 0.000 1.075 56 L CA -0.787 54.200 54.840 0.245 0.000 0.839 56 L CB 1.135 43.377 42.059 0.304 0.000 1.219 56 L HN 0.480 8.862 8.230 0.254 0.000 0.434 57 S N 8.669 124.467 115.700 0.164 0.000 2.404 57 S HA 0.338 4.959 4.470 -0.045 -0.178 0.309 57 S C -0.946 173.708 174.600 0.090 0.000 1.076 57 S CA 0.227 58.448 58.200 0.035 0.000 1.095 57 S CB 0.100 63.265 63.200 -0.058 0.000 0.972 57 S HN 0.628 9.028 8.310 0.150 0.000 0.484 58 V N 6.271 126.258 119.914 0.121 0.000 2.667 58 V HA 0.496 4.920 4.120 0.203 -0.182 0.308 58 V C -1.892 174.241 176.094 0.064 0.000 1.048 58 V CA -1.625 60.774 62.300 0.165 0.000 0.928 58 V CB 3.694 35.658 31.823 0.235 0.000 1.004 58 V HN -0.077 8.169 8.190 0.094 0.000 0.444 59 L N 5.364 126.632 121.223 0.074 0.000 2.289 59 L HA 0.769 5.348 4.340 -0.001 -0.239 0.285 59 L C -2.209 174.689 176.870 0.046 0.000 1.049 59 L CA -1.378 53.484 54.840 0.036 0.000 0.804 59 L CB 2.708 44.791 42.059 0.040 0.000 1.195 59 L HN 0.754 8.951 8.230 0.118 0.103 0.428 60 D N 6.208 126.623 120.400 0.024 0.000 2.405 60 D HA 0.183 4.843 4.640 0.034 0.000 0.264 60 D C -0.938 175.372 176.300 0.016 0.000 1.240 60 D CA -0.830 53.186 54.000 0.026 0.000 0.893 60 D CB 0.300 41.118 40.800 0.030 0.000 1.198 60 D HN 0.724 8.982 8.370 0.006 0.115 0.514 61 E N 2.688 122.898 120.200 0.018 0.000 2.468 61 E HA -0.360 3.999 4.350 0.014 0.000 0.264 61 E C -0.443 176.161 176.600 0.007 0.000 1.069 61 E CA 0.707 57.114 56.400 0.012 0.000 0.768 61 E CB -1.898 27.808 29.700 0.010 0.000 1.332 61 E HN 0.103 8.478 8.360 0.025 0.000 0.398 62 G N -5.751 103.054 108.800 0.008 0.000 2.199 62 G HA2 -0.363 3.600 3.960 0.006 0.000 0.254 62 G HA3 -0.363 3.597 3.960 0.001 0.000 0.254 62 G C -0.766 174.130 174.900 -0.006 0.000 0.982 62 G CA -0.048 45.054 45.100 0.003 0.000 0.632 62 G HN 0.161 8.460 8.290 0.014 0.000 0.529 63 V N 1.792 121.700 119.914 -0.010 0.000 2.539 63 V HA 0.164 4.269 4.120 -0.025 0.000 0.292 63 V C -1.428 174.632 176.094 -0.057 0.000 1.045 63 V CA -1.567 60.717 62.300 -0.027 0.000 0.945 63 V CB 1.714 33.523 31.823 -0.023 0.000 0.993 63 V HN -1.014 6.972 8.190 -0.004 0.202 0.464 64 V N 8.780 128.630 119.914 -0.105 0.000 2.311 64 V HA 0.338 4.555 4.120 -0.170 -0.199 0.275 64 V C -0.687 175.182 176.094 -0.376 0.000 1.022 64 V CA -1.200 60.964 62.300 -0.227 0.000 0.830 64 V CB 0.362 32.021 31.823 -0.274 0.000 1.012 64 V HN 0.213 8.354 8.190 -0.081 0.000 0.452 65 K N 8.515 128.717 120.400 -0.331 0.000 2.263 65 K HA 0.057 4.134 4.320 -0.405 0.000 0.282 65 K C -1.108 175.084 176.600 -0.680 0.000 1.089 65 K CA -1.396 54.602 56.287 -0.481 0.000 0.907 65 K CB -0.095 32.161 32.500 -0.408 0.000 1.148 65 K HN 0.630 8.762 8.250 -0.197 0.000 0.470 66 H N 6.040 124.870 119.070 -0.399 0.000 2.864 66 H HA 0.045 4.519 4.556 -0.137 0.000 0.281 66 H C -0.538 174.580 175.328 -0.351 0.000 1.093 66 H CA -0.034 55.858 56.048 -0.260 0.000 1.453 66 H CB -0.614 29.067 29.762 -0.135 0.000 1.462 66 H HN 0.492 8.580 8.280 -0.320 0.000 0.480 67 Y N 5.578 125.948 120.300 0.117 0.000 2.417 67 Y HA 0.092 4.690 4.550 0.080 0.000 0.336 67 Y C -0.865 175.099 175.900 0.107 0.000 0.961 67 Y CA -1.258 56.899 58.100 0.095 0.000 1.215 67 Y CB 0.397 38.906 38.460 0.081 0.000 1.120 67 Y HN 0.122 8.499 8.280 0.162 0.000 0.499 68 R N 5.767 126.384 120.500 0.195 0.000 2.446 68 R HA -0.098 4.322 4.340 0.134 0.000 0.325 68 R C -0.570 175.804 176.300 0.124 0.000 0.997 68 R CA -0.179 56.001 56.100 0.133 0.000 1.010 68 R CB -0.662 29.685 30.300 0.077 0.000 0.946 68 R HN 0.588 8.955 8.270 0.162 0.000 0.422 69 I N 9.298 129.963 120.570 0.159 0.000 2.294 69 I HA -0.058 4.197 4.170 0.143 0.000 0.295 69 I C -1.093 175.105 176.117 0.136 0.000 1.098 69 I CA 0.005 61.406 61.300 0.167 0.000 1.277 69 I CB -0.704 37.416 38.000 0.201 0.000 1.434 69 I HN 0.285 8.602 8.210 0.178 0.000 0.498 70 R N 6.585 127.014 120.500 -0.120 0.000 2.560 70 R HA 0.125 4.507 4.340 0.069 0.000 0.270 70 R C -1.284 175.089 176.300 0.121 0.000 1.074 70 R CA -0.454 55.589 56.100 -0.095 0.000 1.140 70 R CB 1.772 31.881 30.300 -0.319 0.000 1.073 70 R HN -0.446 7.618 8.270 -0.344 0.000 0.527 71 R N 0.001 120.657 120.500 0.259 0.000 2.807 71 R HA 0.744 5.391 4.340 0.276 -0.141 0.276 71 R C -0.994 175.442 176.300 0.228 0.000 0.979 71 R CA -1.152 55.083 56.100 0.225 0.000 0.928 71 R CB 2.730 33.056 30.300 0.043 0.000 1.191 71 R HN 0.050 8.452 8.270 0.220 0.000 0.471 72 L N 0.794 122.088 121.223 0.118 0.000 2.492 72 L HA 0.384 4.768 4.340 0.073 0.000 0.263 72 L C 0.573 177.436 176.870 -0.011 0.000 1.062 72 L CA -2.206 52.657 54.840 0.038 0.000 0.817 72 L CB 0.458 42.488 42.059 -0.048 0.000 1.441 72 L HN -0.056 8.208 8.230 0.056 0.000 0.493 73 D N -3.804 116.583 120.400 -0.022 0.000 2.392 73 D HA -0.000 4.628 4.640 -0.020 0.000 0.206 73 D C 0.181 176.462 176.300 -0.033 0.000 1.046 73 D CA 1.056 55.043 54.000 -0.022 0.000 0.865 73 D CB 0.075 40.868 40.800 -0.012 0.000 0.969 73 D HN 0.071 8.424 8.370 -0.029 0.000 0.509 74 E N -0.563 119.610 120.200 -0.046 0.000 2.399 74 E HA 0.013 4.342 4.350 -0.036 0.000 0.205 74 E C 0.539 177.108 176.600 -0.052 0.000 0.906 74 E CA 0.219 56.591 56.400 -0.046 0.000 0.998 74 E CB 0.169 29.839 29.700 -0.051 0.000 1.002 74 E HN -0.031 8.297 8.360 -0.053 0.000 0.501 75 G N -0.257 108.504 108.800 -0.065 0.000 3.380 75 G HA2 0.330 4.262 3.960 -0.047 0.000 0.188 75 G HA3 0.330 4.249 3.960 -0.068 0.000 0.188 75 G C -0.650 174.206 174.900 -0.073 0.000 1.892 75 G CA -0.771 44.293 45.100 -0.060 0.000 0.912 75 G HN -0.012 8.235 8.290 -0.071 0.000 0.609 76 G N -1.021 107.730 108.800 -0.082 0.000 3.249 76 G HA2 0.298 4.009 3.960 -0.414 0.000 0.143 76 G HA3 0.298 4.344 3.960 -0.173 -0.190 0.143 76 G C -1.907 172.740 174.900 -0.421 0.000 1.393 76 G CA -0.049 44.876 45.100 -0.293 0.000 1.216 76 G HN -0.335 7.943 8.290 -0.021 0.000 0.728 77 F N 0.507 120.624 119.950 0.278 0.000 2.546 77 F HA 0.888 5.781 4.527 0.351 -0.156 0.320 77 F C -1.900 174.231 175.800 0.551 0.000 1.076 77 F CA -1.806 56.412 58.000 0.363 0.000 0.928 77 F CB 4.464 43.611 39.000 0.244 0.000 1.189 77 F HN -0.702 7.813 8.300 0.359 0.000 0.465 78 F N -0.995 119.251 119.950 0.494 0.000 2.623 78 F HA 0.427 5.219 4.527 0.442 0.000 0.323 78 F C -2.510 173.531 175.800 0.402 0.000 1.158 78 F CA -0.702 57.516 58.000 0.363 0.000 1.030 78 F CB 2.426 41.479 39.000 0.089 0.000 1.280 78 F HN 0.639 9.230 8.300 0.484 0.000 0.474 79 L N 3.306 124.727 121.223 0.330 0.000 2.375 79 L HA 0.265 4.651 4.340 0.076 0.000 0.215 79 L C -0.378 176.557 176.870 0.107 0.000 1.108 79 L CA 0.222 55.181 54.840 0.198 0.000 0.830 79 L CB 1.059 43.325 42.059 0.344 0.000 0.959 79 L HN 0.540 9.073 8.230 0.506 0.000 0.457 80 T N -1.967 112.761 114.554 0.289 0.000 3.143 80 T HA 0.147 4.663 4.350 0.276 0.000 0.312 80 T C -0.040 174.933 174.700 0.454 0.000 0.986 80 T CA -1.607 60.684 62.100 0.319 0.000 1.024 80 T CB 1.541 70.526 68.868 0.195 0.000 1.030 80 T HN -0.769 7.668 8.240 0.381 0.032 0.448 81 R N 8.273 129.076 120.500 0.504 0.000 2.208 81 R HA -0.426 3.757 4.340 -0.262 0.000 0.262 81 R C 1.244 177.524 176.300 -0.034 0.000 1.166 81 R CA 2.979 59.142 56.100 0.106 0.000 0.987 81 R CB -0.184 30.160 30.300 0.072 0.000 0.887 81 R HN 0.583 9.189 8.270 0.560 0.000 0.459 82 R N -3.414 117.100 120.500 0.023 0.000 2.112 82 R HA -0.310 4.000 4.340 -0.050 0.000 0.242 82 R C 1.009 177.231 176.300 -0.131 0.000 1.137 82 R CA 2.110 58.187 56.100 -0.038 0.000 0.944 82 R CB 0.182 30.484 30.300 0.004 0.000 0.857 82 R HN -0.442 7.862 8.270 0.089 0.020 0.435 83 K N -2.301 117.996 120.400 -0.171 0.000 2.328 83 K HA 0.102 4.171 4.320 -0.418 0.000 0.246 83 K C -2.188 174.112 176.600 -0.500 0.000 0.955 83 K CA -1.273 54.758 56.287 -0.428 0.000 0.817 83 K CB 2.852 34.974 32.500 -0.630 0.000 1.208 83 K HN -0.027 8.099 8.250 -0.059 0.089 0.432 84 V N 1.426 120.911 119.914 -0.715 0.000 2.888 84 V HA 0.106 4.033 4.120 -0.323 0.000 0.309 84 V C -1.246 174.403 176.094 -0.742 0.000 1.114 84 V CA -1.130 60.842 62.300 -0.546 0.000 0.940 84 V CB 2.675 34.315 31.823 -0.305 0.000 1.021 84 V HN 0.032 7.776 8.190 -0.745 0.000 0.426 85 F N 4.399 124.374 119.950 0.043 0.000 2.671 85 F HA 0.334 4.831 4.527 -0.049 0.000 0.373 85 F C -0.289 175.583 175.800 0.119 0.000 1.122 85 F CA -1.591 56.434 58.000 0.042 0.000 1.082 85 F CB 1.726 40.776 39.000 0.083 0.000 1.399 85 F HN 0.840 9.210 8.300 0.116 0.000 0.509 86 S N -0.816 115.098 115.700 0.357 0.000 2.620 86 S HA 0.155 4.730 4.470 0.175 0.000 0.234 86 S C -0.411 174.421 174.600 0.387 0.000 1.064 86 S CA 1.725 60.075 58.200 0.251 0.000 0.920 86 S CB 1.885 65.178 63.200 0.154 0.000 0.826 86 S HN 0.630 9.174 8.310 0.389 0.000 0.557 87 T N -2.574 112.191 114.554 0.351 0.000 2.916 87 T HA 0.316 4.976 4.350 0.517 0.000 0.292 87 T C 0.185 174.931 174.700 0.078 0.000 1.055 87 T CA -2.185 60.087 62.100 0.287 0.000 1.009 87 T CB 3.425 72.382 68.868 0.148 0.000 1.118 87 T HN -0.759 7.648 8.240 0.278 0.000 0.497 88 L N 0.838 121.907 121.223 -0.257 0.000 2.197 88 L HA -0.508 3.514 4.340 -0.530 0.000 0.215 88 L C 1.774 178.538 176.870 -0.178 0.000 1.095 88 L CA 3.053 57.670 54.840 -0.372 0.000 0.764 88 L CB -0.396 41.447 42.059 -0.361 0.000 0.897 88 L HN 0.618 8.597 8.230 -0.419 0.000 0.436 89 N N -1.006 117.712 118.700 0.029 0.000 2.022 89 N HA -0.347 4.514 4.740 0.201 0.000 0.194 89 N C 2.020 177.488 175.510 -0.071 0.000 1.057 89 N CA 3.660 56.756 53.050 0.077 0.000 0.849 89 N CB -0.073 38.488 38.487 0.123 0.000 1.044 89 N HN -0.051 8.304 8.380 0.041 0.049 0.424 90 E N -1.220 118.954 120.200 -0.043 0.000 2.333 90 E HA -0.358 3.947 4.350 -0.075 0.000 0.198 90 E C 2.376 178.637 176.600 -0.564 0.000 1.007 90 E CA 2.351 58.688 56.400 -0.106 0.000 0.845 90 E CB -0.610 29.138 29.700 0.080 0.000 0.766 90 E HN -0.563 7.815 8.360 0.029 0.000 0.507 91 F N 0.783 120.236 119.950 -0.828 0.000 2.163 91 F HA -0.301 2.160 4.527 -3.443 0.000 0.297 91 F C 0.542 175.721 175.800 -1.035 0.000 1.094 91 F CA 3.073 60.201 58.000 -1.453 0.000 1.290 91 F CB 0.374 39.000 39.000 -0.623 0.000 1.017 91 F HN -0.473 7.532 8.300 -0.201 0.175 0.483 92 V N -1.512 118.197 119.914 -0.341 0.000 2.825 92 V HA -0.453 3.483 4.120 -0.307 0.000 0.246 92 V C 1.595 177.491 176.094 -0.329 0.000 1.068 92 V CA 3.075 65.159 62.300 -0.359 0.000 1.088 92 V CB 0.079 31.570 31.823 -0.553 0.000 0.733 92 V HN -0.615 7.375 8.190 -0.332 0.000 0.468 93 N N -0.722 117.824 118.700 -0.256 0.000 2.272 93 N HA -0.317 4.367 4.740 -0.094 0.000 0.185 93 N C 0.726 176.156 175.510 -0.132 0.000 1.014 93 N CA 3.464 56.434 53.050 -0.134 0.000 0.870 93 N CB 0.221 38.671 38.487 -0.061 0.000 0.975 93 N HN 0.033 8.249 8.380 -0.273 0.000 0.433 94 Y N -0.405 119.681 120.300 -0.357 0.000 2.170 94 Y HA -0.248 4.206 4.550 -0.159 0.000 0.280 94 Y C 1.598 177.343 175.900 -0.259 0.000 1.097 94 Y CA 3.410 61.340 58.100 -0.284 0.000 1.087 94 Y CB 0.714 39.027 38.460 -0.246 0.000 1.016 94 Y HN -0.830 7.217 8.280 -0.327 0.037 0.485 95 Y N -1.555 118.677 120.300 -0.113 0.000 2.096 95 Y HA -0.438 4.173 4.550 -0.135 -0.142 0.278 95 Y C 2.908 178.625 175.900 -0.305 0.000 1.192 95 Y CA 2.935 60.899 58.100 -0.226 0.000 1.143 95 Y CB -0.677 37.572 38.460 -0.351 0.000 0.963 95 Y HN -0.466 7.588 8.280 -0.377 0.000 0.505 96 T N -4.506 109.945 114.554 -0.172 0.000 2.774 96 T HA -0.486 3.963 4.350 -0.219 -0.231 0.264 96 T C 1.732 176.347 174.700 -0.142 0.000 1.037 96 T CA 2.568 64.559 62.100 -0.182 0.000 1.152 96 T CB -0.053 68.727 68.868 -0.146 0.000 0.842 96 T HN -0.074 8.042 8.240 -0.205 0.002 0.483 97 T N -1.323 113.118 114.554 -0.189 0.000 2.770 97 T HA -0.170 4.100 4.350 -0.134 0.000 0.263 97 T C 0.453 175.059 174.700 -0.157 0.000 1.039 97 T CA 2.210 64.198 62.100 -0.188 0.000 1.142 97 T CB 0.912 69.613 68.868 -0.279 0.000 0.868 97 T HN 0.108 8.051 8.240 -0.243 0.151 0.435 98 T N -0.324 114.128 114.554 -0.171 0.000 2.883 98 T HA 0.249 4.553 4.350 -0.077 0.000 0.301 98 T C -2.082 172.614 174.700 -0.006 0.000 1.158 98 T CA -1.549 60.496 62.100 -0.092 0.000 1.007 98 T CB 1.610 70.419 68.868 -0.099 0.000 1.186 98 T HN -0.413 7.614 8.240 -0.234 0.073 0.499 99 S N 2.852 118.545 115.700 -0.012 0.000 2.519 99 S HA 0.038 4.481 4.470 -0.046 0.000 0.245 99 S C -1.005 173.605 174.600 0.017 0.000 1.152 99 S CA -0.916 57.264 58.200 -0.033 0.000 1.175 99 S CB 0.168 63.315 63.200 -0.090 0.000 0.829 99 S HN 0.073 8.366 8.310 -0.028 0.000 0.472 100 D N 1.738 122.212 120.400 0.123 0.000 2.659 100 D HA -0.247 4.437 4.640 0.074 0.000 0.275 100 D C 1.335 177.697 176.300 0.103 0.000 1.407 100 D CA 1.984 56.061 54.000 0.129 0.000 1.033 100 D CB -0.614 40.309 40.800 0.206 0.000 1.139 100 D HN -0.490 7.892 8.370 0.163 0.085 0.565 101 G N 4.693 113.516 108.800 0.039 0.000 2.579 101 G HA2 -0.415 3.561 3.960 0.027 0.000 0.222 101 G HA3 -0.415 3.568 3.960 0.038 0.000 0.222 101 G C -0.474 174.408 174.900 -0.031 0.000 1.201 101 G CA 0.054 45.166 45.100 0.020 0.000 0.710 101 G HN 0.321 8.629 8.290 0.030 0.000 0.516 102 L N 0.941 122.083 121.223 -0.135 0.000 2.529 102 L HA -0.276 3.901 4.340 -0.273 0.000 0.287 102 L C 0.818 177.631 176.870 -0.096 0.000 1.241 102 L CA 0.323 55.007 54.840 -0.260 0.000 0.857 102 L CB 0.353 42.080 42.059 -0.554 0.000 1.113 102 L HN -0.475 7.583 8.230 -0.129 0.094 0.504 103 C N -0.136 119.169 119.300 0.008 0.000 2.413 103 C HA -0.237 4.249 4.460 0.042 0.000 0.277 103 C C -0.008 174.987 174.990 0.009 0.000 1.265 103 C CA 1.945 60.996 59.018 0.055 0.000 1.752 103 C CB -0.097 27.724 27.740 0.134 0.000 1.998 103 C HN 0.107 8.385 8.230 0.080 0.000 0.489 104 V N -3.096 116.802 119.914 -0.026 0.000 3.159 104 V HA 0.128 4.231 4.120 -0.028 0.000 0.308 104 V C -2.545 173.487 176.094 -0.103 0.000 1.190 104 V CA -1.778 60.499 62.300 -0.038 0.000 1.037 104 V CB 2.833 34.657 31.823 0.002 0.000 1.060 104 V HN -0.606 7.538 8.190 -0.052 0.015 0.437 105 K N 3.917 124.269 120.400 -0.081 0.000 2.201 105 K HA 0.067 4.294 4.320 -0.154 0.000 0.278 105 K C -0.861 175.666 176.600 -0.122 0.000 1.027 105 K CA -1.438 54.783 56.287 -0.111 0.000 0.909 105 K CB 0.725 33.181 32.500 -0.073 0.000 1.062 105 K HN 0.060 8.281 8.250 -0.048 0.000 0.465 106 L N 6.982 128.064 121.223 -0.235 0.000 2.597 106 L HA -0.180 4.021 4.340 -0.231 0.000 0.271 106 L C 0.798 177.594 176.870 -0.124 0.000 1.157 106 L CA 0.863 55.490 54.840 -0.355 0.000 0.928 106 L CB -0.966 40.529 42.059 -0.940 0.000 1.216 106 L HN 0.538 8.607 8.230 -0.268 0.000 0.481 107 E N 4.721 124.973 120.200 0.087 0.000 2.035 107 E HA -0.010 4.381 4.350 0.069 0.000 0.191 107 E C -0.225 176.537 176.600 0.270 0.000 0.966 107 E CA 1.471 57.952 56.400 0.136 0.000 0.823 107 E CB 0.946 30.716 29.700 0.117 0.000 0.791 107 E HN -0.054 8.395 8.360 0.148 0.000 0.459 108 K N -2.548 118.078 120.400 0.377 0.000 2.477 108 K HA 0.552 5.098 4.320 0.376 0.000 0.255 108 K C -2.837 173.840 176.600 0.129 0.000 0.952 108 K CA -3.431 53.048 56.287 0.321 0.000 0.826 108 K CB 2.200 34.793 32.500 0.155 0.000 1.331 108 K HN -0.451 8.009 8.250 0.351 0.000 0.437 109 P HA 0.017 3.595 4.420 -1.631 -0.136 0.271 109 P C -0.151 177.027 177.300 -0.204 0.000 1.216 109 P CA -0.584 62.155 63.100 -0.602 0.000 0.776 109 P CB 0.407 32.027 31.700 -0.133 0.000 0.881 110 C N 3.020 122.218 119.300 -0.169 0.000 2.837 110 C HA -0.301 4.147 4.460 -0.020 0.000 0.381 110 C C 0.302 175.349 174.990 0.095 0.000 1.298 110 C CA 1.481 60.495 59.018 -0.007 0.000 2.083 110 C CB 0.528 28.233 27.740 -0.059 0.000 2.664 110 C HN 0.240 8.282 8.230 -0.312 0.000 0.736 111 L N 2.758 124.014 121.223 0.054 0.000 2.469 111 L HA 0.034 4.375 4.340 0.000 0.000 0.253 111 L C -0.721 176.189 176.870 0.067 0.000 1.143 111 L CA 0.044 54.888 54.840 0.007 0.000 0.804 111 L CB 1.185 43.183 42.059 -0.102 0.000 1.214 111 L HN 0.273 8.599 8.230 0.007 -0.092 0.476 112 K N 1.045 121.417 120.400 -0.046 0.000 2.527 112 K HA 0.149 4.489 4.320 0.033 0.000 0.240 112 K C -1.242 175.301 176.600 -0.095 0.000 0.989 112 K CA -0.807 55.434 56.287 -0.078 0.000 0.985 112 K CB -0.369 32.006 32.500 -0.208 0.000 1.221 112 K HN 0.134 8.338 8.250 -0.077 0.000 0.458 113 I N 3.490 124.006 120.570 -0.090 0.000 2.588 113 I HA -0.072 4.027 4.170 -0.120 0.000 0.283 113 I C 0.065 176.146 176.117 -0.059 0.000 1.119 113 I CA -0.931 60.307 61.300 -0.104 0.000 1.419 113 I CB 0.164 38.086 38.000 -0.130 0.000 1.394 113 I HN 0.196 8.377 8.210 -0.049 0.000 0.562 114 Q N 6.310 126.080 119.800 -0.049 0.000 2.267 114 Q HA 0.091 4.404 4.340 -0.045 0.000 0.255 114 Q C -1.055 174.932 176.000 -0.021 0.000 0.923 114 Q CA -0.124 55.657 55.803 -0.037 0.000 0.925 114 Q CB 0.532 29.250 28.738 -0.034 0.000 1.195 114 Q HN 0.113 8.354 8.270 -0.049 0.000 0.417 115 V N 3.402 123.305 119.914 -0.019 0.000 2.908 115 V HA 0.009 4.127 4.120 -0.003 0.000 0.240 115 V C 0.024 176.112 176.094 -0.010 0.000 1.117 115 V CA 0.128 62.423 62.300 -0.009 0.000 1.133 115 V CB 0.995 32.814 31.823 -0.007 0.000 0.857 115 V HN 0.382 8.557 8.190 -0.026 0.000 0.478 116 S N 0.289 115.980 115.700 -0.015 0.000 2.737 116 S HA 0.110 4.573 4.470 -0.011 0.000 0.269 116 S C -0.233 174.356 174.600 -0.018 0.000 1.150 116 S CA 0.330 58.521 58.200 -0.014 0.000 1.077 116 S CB 0.132 63.325 63.200 -0.012 0.000 1.075 116 S HN -0.384 7.914 8.310 -0.020 0.000 0.476 117 G N 5.309 114.098 108.800 -0.017 0.000 2.459 117 G HA2 -0.040 3.910 3.960 -0.017 0.000 0.685 117 G HA3 -0.040 3.907 3.960 -0.023 0.000 0.685 117 G C -2.519 172.367 174.900 -0.023 0.000 1.303 117 G CA -0.947 44.141 45.100 -0.020 0.000 0.907 117 G HN -0.093 8.189 8.290 -0.014 0.000 0.632 118 P HA 0.056 4.463 4.420 -0.021 0.000 0.288 118 P C -1.102 176.178 177.300 -0.032 0.000 1.291 118 P CA -1.039 62.046 63.100 -0.024 0.000 0.766 118 P CB 1.085 32.772 31.700 -0.021 0.000 1.242 119 S N -1.423 114.257 115.700 -0.034 0.000 2.549 119 S HA 0.126 4.565 4.470 -0.052 0.000 0.297 119 S C -0.576 173.999 174.600 -0.043 0.000 1.115 119 S CA -0.108 58.066 58.200 -0.043 0.000 1.059 119 S CB 0.245 63.419 63.200 -0.043 0.000 1.046 119 S HN -0.041 8.253 8.310 -0.028 0.000 0.506 120 S N 3.280 118.949 115.700 -0.053 0.000 2.578 120 S HA 0.199 4.644 4.470 -0.043 0.000 0.272 120 S C -1.549 173.014 174.600 -0.062 0.000 1.145 120 S CA 0.381 58.552 58.200 -0.049 0.000 0.835 120 S CB 0.393 63.567 63.200 -0.043 0.000 1.104 120 S HN 0.162 8.434 8.310 -0.064 0.000 0.458 121 G N 0.000 108.766 108.800 -0.056 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.915 3.960 -0.075 0.000 0.244 121 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 121 G HN 0.000 8.262 8.290 -0.046 0.000 0.925