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 2yuy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGPK TVTLKRTSQG FGFTLRHFIV YPPESAIQFS YKDEENGNRG DATA SEQUENCE GKQRNRLEPM DTIFVKQVKE GGPAFEAGLC TGDRIIKVNG ESVIGKTYSQ DATA SEQUENCE VIALIQNSDT TLELSVMPKD SGPSSG 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N -0.134 115.561 115.700 -0.009 0.000 3.657 2 S HA -0.107 4.356 4.470 -0.012 0.000 0.793 2 S C -1.704 172.890 174.600 -0.010 0.000 1.375 2 S CA 0.447 58.641 58.200 -0.010 0.000 1.212 2 S CB 0.410 63.604 63.200 -0.011 0.000 0.468 2 S HN 0.007 8.311 8.310 -0.009 0.000 0.550 3 S N -0.457 115.236 115.700 -0.013 0.000 2.622 3 S HA 0.069 4.532 4.470 -0.011 0.000 0.275 3 S C -0.573 174.017 174.600 -0.016 0.000 1.112 3 S CA 0.118 58.310 58.200 -0.013 0.000 0.837 3 S CB 1.357 64.551 63.200 -0.011 0.000 1.082 3 S HN -0.090 8.211 8.310 -0.015 0.000 0.456 4 G N 1.473 110.263 108.800 -0.016 0.000 3.574 4 G HA2 -0.010 3.936 3.960 -0.023 0.000 0.262 4 G HA3 -0.010 3.939 3.960 -0.018 0.000 0.262 4 G C -0.746 174.141 174.900 -0.021 0.000 1.231 4 G CA -0.434 44.654 45.100 -0.020 0.000 1.608 4 G HN 0.443 8.725 8.290 -0.013 0.000 0.628 5 S N -0.406 115.282 115.700 -0.021 0.000 3.179 5 S HA -0.398 4.060 4.470 -0.020 0.000 0.739 5 S C -0.633 173.957 174.600 -0.018 0.000 0.754 5 S CA 1.087 59.275 58.200 -0.021 0.000 1.436 5 S CB 0.124 63.309 63.200 -0.026 0.000 1.035 5 S HN -0.348 7.862 8.310 -0.020 0.088 0.743 6 S N 5.992 121.683 115.700 -0.015 0.000 2.921 6 S HA 0.011 4.473 4.470 -0.012 0.000 0.244 6 S C -0.203 174.390 174.600 -0.012 0.000 1.291 6 S CA 0.228 58.420 58.200 -0.012 0.000 1.010 6 S CB -0.270 62.923 63.200 -0.010 0.000 1.255 6 S HN 0.394 8.695 8.310 -0.015 0.000 0.492 7 G N 2.944 111.736 108.800 -0.013 0.000 2.895 7 G HA2 -0.183 3.770 3.960 -0.013 0.000 0.686 7 G HA3 -0.183 3.771 3.960 -0.011 0.000 0.686 7 G C -1.843 173.048 174.900 -0.015 0.000 1.108 7 G CA -0.185 44.908 45.100 -0.013 0.000 0.761 7 G HN -0.229 8.053 8.290 -0.015 0.000 0.611 8 G N 1.312 110.102 108.800 -0.016 0.000 2.484 8 G HA2 -0.126 3.825 3.960 -0.016 0.000 0.685 8 G HA3 -0.126 3.824 3.960 -0.018 0.000 0.685 8 G C -3.064 171.823 174.900 -0.022 0.000 1.294 8 G CA -0.972 44.117 45.100 -0.018 0.000 0.879 8 G HN -0.006 8.275 8.290 -0.015 0.000 0.646 9 P HA 0.096 4.498 4.420 -0.030 0.000 0.279 9 P C -1.685 175.594 177.300 -0.035 0.000 1.239 9 P CA -0.920 62.163 63.100 -0.029 0.000 0.789 9 P CB 0.718 32.403 31.700 -0.026 0.000 0.933 10 K N 3.672 124.046 120.400 -0.043 0.000 2.174 10 K HA 0.180 4.473 4.320 -0.045 0.000 0.275 10 K C -0.718 175.848 176.600 -0.056 0.000 1.015 10 K CA -0.616 55.641 56.287 -0.050 0.000 0.933 10 K CB 1.282 33.748 32.500 -0.057 0.000 1.025 10 K HN -0.136 8.087 8.250 -0.045 0.000 0.463 11 T N 4.426 118.946 114.554 -0.056 0.000 2.886 11 T HA 0.290 4.752 4.350 -0.066 -0.151 0.292 11 T C -1.515 173.144 174.700 -0.068 0.000 1.012 11 T CA -1.271 60.793 62.100 -0.059 0.000 0.982 11 T CB 2.713 71.554 68.868 -0.045 0.000 1.018 11 T HN 0.007 8.215 8.240 -0.053 0.000 0.451 12 V N 2.407 122.272 119.914 -0.082 0.000 2.623 12 V HA 0.417 4.493 4.120 -0.074 0.000 0.304 12 V C -1.637 174.412 176.094 -0.075 0.000 1.054 12 V CA -2.466 59.781 62.300 -0.089 0.000 0.882 12 V CB 2.247 33.995 31.823 -0.126 0.000 1.002 12 V HN 0.229 8.367 8.190 -0.087 0.000 0.424 13 T N 7.302 121.829 114.554 -0.045 0.000 2.867 13 T HA 0.162 4.504 4.350 -0.015 0.000 0.282 13 T C -1.503 173.212 174.700 0.026 0.000 1.000 13 T CA -0.363 61.730 62.100 -0.011 0.000 1.042 13 T CB 1.183 70.050 68.868 -0.002 0.000 0.973 13 T HN 0.133 8.346 8.240 -0.044 0.000 0.465 14 L N 2.297 123.575 121.223 0.091 0.000 2.371 14 L HA 0.437 4.867 4.340 0.150 0.000 0.262 14 L C -1.284 175.746 176.870 0.267 0.000 1.006 14 L CA -1.389 53.578 54.840 0.212 0.000 0.818 14 L CB 4.313 46.583 42.059 0.351 0.000 1.354 14 L HN 0.288 8.463 8.230 0.088 0.108 0.415 15 K N -0.280 120.235 120.400 0.191 0.000 2.244 15 K HA 0.235 4.638 4.320 0.137 0.000 0.260 15 K C -0.786 175.747 176.600 -0.112 0.000 0.951 15 K CA -1.373 54.967 56.287 0.088 0.000 0.826 15 K CB 1.318 33.839 32.500 0.035 0.000 1.108 15 K HN 0.147 8.490 8.250 0.155 0.000 0.433 16 R N 5.017 125.420 120.500 -0.162 0.000 2.483 16 R HA -0.279 3.233 4.340 -1.381 0.000 0.329 16 R C -0.430 175.645 176.300 -0.375 0.000 0.961 16 R CA 1.238 57.029 56.100 -0.514 0.000 1.041 16 R CB -0.238 29.957 30.300 -0.175 0.000 0.930 16 R HN 0.242 8.526 8.270 0.022 0.000 0.413 17 T N 7.934 122.192 114.554 -0.492 0.000 2.949 17 T HA 0.199 4.443 4.350 -0.175 0.000 0.300 17 T C -1.553 173.018 174.700 -0.216 0.000 0.988 17 T CA -0.553 61.398 62.100 -0.249 0.000 0.993 17 T CB 1.649 70.421 68.868 -0.159 0.000 0.984 17 T HN -0.248 7.496 8.240 -0.827 0.000 0.442 18 S N 6.348 121.967 115.700 -0.135 0.000 3.559 18 S HA -0.431 3.998 4.470 -0.067 0.000 0.369 18 S C 0.013 174.556 174.600 -0.095 0.000 0.987 18 S CA 0.889 59.036 58.200 -0.089 0.000 1.187 18 S CB -0.560 62.604 63.200 -0.061 0.000 0.914 18 S HN 0.511 8.754 8.310 -0.112 0.000 0.480 19 Q N -4.703 115.025 119.800 -0.119 0.000 2.070 19 Q HA -0.441 3.868 4.340 -0.051 0.000 0.177 19 Q C 0.575 176.527 176.000 -0.081 0.000 2.921 19 Q CA 2.477 58.240 55.803 -0.067 0.000 0.206 19 Q CB -1.353 27.382 28.738 -0.005 0.000 0.258 19 Q HN 0.201 8.390 8.270 -0.135 0.000 0.373 20 G N -3.350 105.433 108.800 -0.029 0.000 2.744 20 G HA2 -0.040 4.058 3.960 0.230 0.000 0.257 20 G HA3 -0.040 3.945 3.960 0.042 0.000 0.257 20 G C -1.381 173.506 174.900 -0.022 0.000 1.244 20 G CA -0.317 44.830 45.100 0.078 0.000 0.916 20 G HN 0.062 8.296 8.290 -0.030 0.038 0.564 21 F N -1.560 118.424 119.950 0.056 0.000 2.790 21 F HA 0.359 4.973 4.527 0.144 0.000 0.371 21 F C 0.149 176.119 175.800 0.283 0.000 1.293 21 F CA -1.538 56.577 58.000 0.192 0.000 1.205 21 F CB 0.276 39.485 39.000 0.349 0.000 1.047 21 F HN 0.099 8.608 8.300 0.349 0.000 0.510 22 G N 1.486 110.443 108.800 0.261 0.000 5.426 22 G HA2 -0.500 3.542 3.960 0.137 0.000 0.297 22 G HA3 -0.500 3.631 3.960 0.285 0.000 0.297 22 G C -0.251 174.793 174.900 0.239 0.000 1.422 22 G CA 0.788 46.029 45.100 0.235 0.000 0.938 22 G HN 0.159 8.535 8.290 0.144 0.000 0.754 23 F N 1.987 122.017 119.950 0.133 0.000 2.380 23 F HA 0.304 5.035 4.527 0.087 -0.152 0.295 23 F C -0.983 174.877 175.800 0.099 0.000 1.292 23 F CA -0.446 57.616 58.000 0.104 0.000 1.248 23 F CB 1.318 40.377 39.000 0.098 0.000 1.338 23 F HN -0.461 8.299 8.300 0.818 0.031 0.524 24 T N -2.613 111.730 114.554 -0.351 0.000 2.802 24 T HA 0.223 4.081 4.350 -0.821 0.000 0.311 24 T C -1.866 172.748 174.700 -0.144 0.000 1.405 24 T CA -1.171 60.660 62.100 -0.448 0.000 1.016 24 T CB 2.210 70.961 68.868 -0.195 0.000 1.352 24 T HN -0.439 7.869 8.240 0.113 0.000 0.498 25 L N -0.258 120.917 121.223 -0.080 0.000 2.421 25 L HA 0.510 4.952 4.340 0.170 0.000 0.267 25 L C -0.068 176.817 176.870 0.026 0.000 1.036 25 L CA -2.545 52.364 54.840 0.115 0.000 0.829 25 L CB 1.601 43.870 42.059 0.349 0.000 1.437 25 L HN 0.346 8.498 8.230 -0.130 0.000 0.488 26 R N -0.038 120.460 120.500 -0.003 0.000 2.445 26 R HA 0.172 4.433 4.340 -0.131 0.000 0.308 26 R C -0.445 175.714 176.300 -0.235 0.000 0.961 26 R CA -1.661 54.371 56.100 -0.113 0.000 0.862 26 R CB 2.127 32.383 30.300 -0.073 0.000 1.144 26 R HN 0.361 8.652 8.270 0.035 0.000 0.447 27 H N 2.577 121.507 119.070 -0.233 0.000 3.163 27 H HA -0.336 4.050 4.556 -0.284 0.000 0.321 27 H C -0.114 174.898 175.328 -0.527 0.000 1.006 27 H CA 0.486 56.297 56.048 -0.396 0.000 1.344 27 H CB 0.756 30.258 29.762 -0.434 0.000 1.272 27 H HN 0.207 8.342 8.280 -0.242 0.000 0.594 28 F N -1.028 118.795 119.950 -0.213 0.000 2.529 28 F HA -0.055 4.233 4.527 -0.399 0.000 0.365 28 F C 0.544 176.177 175.800 -0.279 0.000 1.102 28 F CA -0.877 56.973 58.000 -0.250 0.000 1.271 28 F CB 0.082 39.124 39.000 0.069 0.000 1.120 28 F HN -0.094 7.993 8.300 -0.354 0.000 0.579 29 I N 4.111 124.572 120.570 -0.181 0.000 2.996 29 I HA -0.277 3.692 4.170 -0.334 0.000 0.285 29 I C 0.003 175.540 176.117 -0.967 0.000 1.173 29 I CA 0.138 61.197 61.300 -0.401 0.000 1.396 29 I CB -1.350 36.520 38.000 -0.216 0.000 1.470 29 I HN 0.192 8.373 8.210 -0.048 0.000 0.586 30 V N 8.022 127.556 119.914 -0.634 0.000 2.992 30 V HA -0.256 3.677 4.120 -0.311 0.000 0.294 30 V C -0.332 175.360 176.094 -0.670 0.000 1.254 30 V CA 1.128 63.115 62.300 -0.521 0.000 1.359 30 V CB 0.140 31.810 31.823 -0.254 0.000 0.914 30 V HN 0.009 7.917 8.190 -0.472 0.000 0.519 31 Y N 3.541 123.907 120.300 0.111 0.000 2.470 31 Y HA 0.273 4.848 4.550 0.042 0.000 0.352 31 Y C -1.564 174.357 175.900 0.036 0.000 0.967 31 Y CA -2.679 55.456 58.100 0.058 0.000 1.121 31 Y CB -0.728 37.764 38.460 0.053 0.000 1.149 31 Y HN 0.387 8.760 8.280 0.155 0.000 0.641 32 P HA 0.337 4.806 4.420 0.081 0.000 0.277 32 P C -2.183 175.151 177.300 0.057 0.000 1.240 32 P CA -1.689 61.453 63.100 0.070 0.000 0.798 32 P CB 0.130 31.850 31.700 0.032 0.000 0.979 33 P HA 0.096 4.534 4.420 0.030 0.000 0.275 33 P C -0.217 177.096 177.300 0.022 0.000 1.227 33 P CA -0.687 62.429 63.100 0.027 0.000 0.781 33 P CB 0.969 32.676 31.700 0.012 0.000 0.906 34 E N 1.896 122.107 120.200 0.019 0.000 2.012 34 E HA -0.244 4.114 4.350 0.015 0.000 0.197 34 E C 0.367 176.976 176.600 0.014 0.000 1.007 34 E CA 1.791 58.200 56.400 0.015 0.000 0.816 34 E CB 0.259 29.966 29.700 0.013 0.000 0.762 34 E HN 0.332 8.704 8.360 0.019 0.000 0.451 35 S N -1.748 113.960 115.700 0.013 0.000 2.552 35 S HA 0.082 4.561 4.470 0.016 0.000 0.314 35 S C -1.289 173.321 174.600 0.017 0.000 1.099 35 S CA -0.485 57.724 58.200 0.015 0.000 1.070 35 S CB -0.815 62.392 63.200 0.013 0.000 0.998 35 S HN -0.315 8.002 8.310 0.012 0.000 0.474 36 A N 7.406 130.240 122.820 0.023 0.000 2.448 36 A HA 0.087 4.424 4.320 0.029 0.000 0.137 36 A C -1.535 176.076 177.584 0.045 0.000 1.514 36 A CA 0.129 52.184 52.037 0.030 0.000 2.556 36 A CB 0.563 19.576 19.000 0.021 0.000 2.652 36 A HN 0.254 8.419 8.150 0.025 0.000 1.134 37 I N -0.686 119.919 120.570 0.057 0.000 7.706 37 I HA -0.396 3.827 4.170 0.090 0.000 0.126 37 I C -1.466 174.707 176.117 0.094 0.000 1.832 37 I CA 0.681 62.027 61.300 0.076 0.000 2.069 37 I CB -0.512 37.523 38.000 0.057 0.000 3.675 37 I HN -0.120 8.121 8.210 0.052 0.000 0.179 38 Q N 1.403 121.286 119.800 0.139 0.000 2.171 38 Q HA -0.008 4.405 4.340 0.122 0.000 0.243 38 Q C -1.833 174.322 176.000 0.259 0.000 0.781 38 Q CA -0.101 55.794 55.803 0.153 0.000 1.009 38 Q CB 0.449 29.259 28.738 0.119 0.000 1.340 38 Q HN -0.128 8.245 8.270 0.170 0.000 0.378 39 F N 1.624 121.599 119.950 0.041 0.000 2.828 39 F HA 0.189 4.736 4.527 0.034 0.000 0.355 39 F C -0.927 174.889 175.800 0.027 0.000 1.200 39 F CA 0.278 58.296 58.000 0.031 0.000 1.062 39 F CB 0.691 39.699 39.000 0.015 0.000 1.351 39 F HN -0.474 7.981 8.300 0.259 0.000 0.504 40 S N 3.960 119.586 115.700 -0.123 0.000 3.538 40 S HA -0.289 4.171 4.470 -0.017 0.000 0.640 40 S C -1.304 173.352 174.600 0.094 0.000 2.388 40 S CA 0.679 58.809 58.200 -0.116 0.000 2.560 40 S CB 0.531 63.524 63.200 -0.344 0.000 0.328 40 S HN 0.233 8.436 8.310 -0.178 0.000 1.791 41 Y N -2.821 117.473 120.300 -0.010 0.000 2.701 41 Y HA 0.103 4.665 4.550 0.020 0.000 0.275 41 Y C -0.405 175.506 175.900 0.017 0.000 1.133 41 Y CA 0.625 58.730 58.100 0.009 0.000 1.241 41 Y CB 0.677 39.135 38.460 -0.003 0.000 1.389 41 Y HN -0.207 7.385 8.280 -1.147 0.000 0.486 42 K N 2.596 122.815 120.400 -0.302 0.000 2.756 42 K HA 0.270 4.559 4.320 -0.050 0.000 0.218 42 K C -1.608 174.850 176.600 -0.237 0.000 1.057 42 K CA 0.436 56.635 56.287 -0.148 0.000 1.056 42 K CB 0.102 32.605 32.500 0.005 0.000 1.235 42 K HN -0.235 7.411 8.250 -1.007 0.000 0.547 43 D N -0.333 119.976 120.400 -0.151 0.000 2.742 43 D HA 0.043 4.629 4.640 -0.090 0.000 0.262 43 D C -1.167 175.121 176.300 -0.020 0.000 1.240 43 D CA -0.234 53.699 54.000 -0.112 0.000 0.752 43 D CB 1.267 41.953 40.800 -0.190 0.000 1.290 43 D HN -0.369 7.948 8.370 -0.088 0.000 0.420 44 E N 0.396 120.600 120.200 0.005 0.000 2.478 44 E HA -0.097 4.280 4.350 0.044 0.000 0.262 44 E C -1.182 175.474 176.600 0.094 0.000 1.243 44 E CA 1.131 57.557 56.400 0.044 0.000 1.039 44 E CB 0.596 30.319 29.700 0.037 0.000 0.983 44 E HN 0.063 8.417 8.360 -0.010 0.000 0.479 45 E N -1.010 119.242 120.200 0.086 0.000 2.308 45 E HA 0.070 4.533 4.350 0.188 0.000 0.275 45 E C -1.452 175.157 176.600 0.015 0.000 0.890 45 E CA -0.999 55.453 56.400 0.087 0.000 0.754 45 E CB 1.429 31.165 29.700 0.060 0.000 1.207 45 E HN -0.195 8.201 8.360 0.060 0.000 0.426 46 N N 2.007 120.686 118.700 -0.035 0.000 2.356 46 N HA -0.117 4.612 4.740 -0.019 0.000 0.252 46 N C -0.500 174.964 175.510 -0.077 0.000 1.241 46 N CA 0.644 53.657 53.050 -0.062 0.000 0.861 46 N CB 0.560 38.977 38.487 -0.117 0.000 1.075 46 N HN 0.075 8.415 8.380 -0.066 0.000 0.461 47 G N 1.721 110.485 108.800 -0.060 0.000 2.639 47 G HA2 -0.028 3.887 3.960 -0.075 0.000 0.201 47 G HA3 -0.028 3.890 3.960 -0.071 0.000 0.201 47 G C -0.535 174.318 174.900 -0.077 0.000 1.260 47 G CA 0.015 45.072 45.100 -0.072 0.000 0.749 47 G HN 0.181 8.443 8.290 -0.048 0.000 0.611 48 N N 0.830 119.490 118.700 -0.066 0.000 2.344 48 N HA -0.117 4.580 4.740 -0.071 0.000 0.236 48 N C 0.141 175.618 175.510 -0.055 0.000 1.279 48 N CA 0.456 53.470 53.050 -0.061 0.000 0.882 48 N CB 0.137 38.595 38.487 -0.049 0.000 1.110 48 N HN -0.168 8.177 8.380 -0.059 0.000 0.436 49 R N -2.043 118.426 120.500 -0.051 0.000 3.683 49 R HA -0.267 4.049 4.340 -0.040 0.000 0.557 49 R C -0.906 175.363 176.300 -0.051 0.000 0.304 49 R CA 0.467 56.540 56.100 -0.044 0.000 1.724 49 R CB 0.042 30.321 30.300 -0.035 0.000 1.069 49 R HN 0.201 8.440 8.270 -0.051 0.000 0.564 50 G N 0.993 109.766 108.800 -0.045 0.000 3.979 50 G HA2 -0.119 3.809 3.960 -0.054 0.000 0.113 50 G HA3 -0.119 3.809 3.960 -0.054 0.000 0.113 50 G C -1.932 172.946 174.900 -0.037 0.000 1.904 50 G CA 0.425 45.496 45.100 -0.048 0.000 0.982 50 G HN 0.278 8.546 8.290 -0.037 0.000 0.300 51 G N -0.033 108.747 108.800 -0.034 0.000 1.984 51 G HA2 -0.009 3.937 3.960 -0.023 0.000 0.313 51 G HA3 -0.009 3.936 3.960 -0.025 0.000 0.313 51 G C -1.029 173.856 174.900 -0.025 0.000 1.632 51 G CA 0.089 45.173 45.100 -0.026 0.000 0.963 51 G HN -0.391 7.877 8.290 -0.038 0.000 0.595 52 K N 2.941 123.328 120.400 -0.022 0.000 2.480 52 K HA 0.139 4.445 4.320 -0.023 0.000 0.241 52 K C -0.909 175.681 176.600 -0.016 0.000 1.261 52 K CA 0.151 56.426 56.287 -0.020 0.000 1.193 52 K CB -0.521 31.968 32.500 -0.019 0.000 1.598 52 K HN 0.301 8.539 8.250 -0.020 0.000 0.278 53 Q N 0.743 120.534 119.800 -0.016 0.000 2.631 53 Q HA 0.014 4.347 4.340 -0.011 0.000 0.220 53 Q C 1.323 177.316 176.000 -0.012 0.000 0.819 53 Q CA 0.778 56.573 55.803 -0.013 0.000 0.914 53 Q CB 1.438 30.169 28.738 -0.012 0.000 1.248 53 Q HN 0.294 8.498 8.270 -0.019 0.055 0.629 54 R N -0.597 119.895 120.500 -0.013 0.000 2.064 54 R HA 0.059 4.393 4.340 -0.009 0.000 0.210 54 R C -0.294 175.998 176.300 -0.013 0.000 1.221 54 R CA -0.016 56.077 56.100 -0.011 0.000 1.055 54 R CB 1.026 31.320 30.300 -0.010 0.000 0.946 54 R HN 0.121 8.382 8.270 -0.015 0.000 0.459 55 N N -2.235 116.454 118.700 -0.018 0.000 3.351 55 N HA -0.283 4.439 4.740 -0.030 0.000 0.282 55 N C -1.448 174.051 175.510 -0.017 0.000 1.898 55 N CA 0.493 53.529 53.050 -0.023 0.000 2.037 55 N CB -0.430 38.043 38.487 -0.024 0.000 0.724 55 N HN 0.156 8.524 8.380 -0.020 0.000 0.535 56 R N 3.370 123.859 120.500 -0.018 0.000 2.623 56 R HA -0.099 4.241 4.340 0.000 0.000 0.271 56 R C 0.804 177.103 176.300 -0.002 0.000 1.043 56 R CA -0.414 55.684 56.100 -0.004 0.000 1.083 56 R CB 0.684 30.986 30.300 0.004 0.000 0.974 56 R HN 0.135 8.390 8.270 -0.025 0.000 0.436 57 L N 5.693 126.923 121.223 0.012 0.000 2.395 57 L HA 0.015 4.359 4.340 0.007 0.000 0.268 57 L C -0.230 176.663 176.870 0.039 0.000 1.223 57 L CA -0.332 54.518 54.840 0.017 0.000 1.093 57 L CB -1.921 40.148 42.059 0.018 0.000 1.349 57 L HN 0.427 8.667 8.230 0.015 0.000 0.427 58 E N 5.498 125.715 120.200 0.028 0.000 2.392 58 E HA 0.124 4.561 4.350 0.145 0.000 0.259 58 E C -1.025 175.634 176.600 0.099 0.000 1.108 58 E CA -1.065 55.378 56.400 0.071 0.000 0.916 58 E CB -0.102 29.559 29.700 -0.065 0.000 0.989 58 E HN -0.525 7.816 8.360 -0.004 0.017 0.432 59 P HA -0.012 4.467 4.420 0.098 0.000 0.204 59 P C -0.302 177.080 177.300 0.137 0.000 1.215 59 P CA 0.058 63.246 63.100 0.148 0.000 0.908 59 P CB 0.438 32.231 31.700 0.154 0.000 0.738 60 M N -3.037 116.685 119.600 0.204 0.000 3.574 60 M HA -0.310 4.293 4.480 0.206 0.000 0.163 60 M C -1.107 175.262 176.300 0.115 0.000 1.436 60 M CA 0.170 55.569 55.300 0.165 0.000 0.948 60 M CB -0.757 31.908 32.600 0.108 0.000 1.302 60 M HN 0.097 8.574 8.290 0.311 0.000 0.523 61 D N 0.624 121.090 120.400 0.110 0.000 2.394 61 D HA 0.037 4.729 4.640 0.086 0.000 0.237 61 D C -0.284 176.097 176.300 0.136 0.000 1.028 61 D CA 1.442 55.502 54.000 0.100 0.000 0.937 61 D CB 0.783 41.628 40.800 0.075 0.000 1.072 61 D HN 0.187 8.622 8.370 0.109 0.000 0.457 62 T N -2.771 111.889 114.554 0.176 0.000 2.787 62 T HA 0.263 4.728 4.350 0.191 0.000 0.297 62 T C -0.447 174.415 174.700 0.270 0.000 1.221 62 T CA -0.843 61.402 62.100 0.242 0.000 1.006 62 T CB 2.516 71.593 68.868 0.348 0.000 1.328 62 T HN -0.706 7.624 8.240 0.151 0.000 0.509 63 I N 0.910 121.650 120.570 0.283 0.000 2.270 63 I HA -0.057 4.275 4.170 0.271 0.000 0.239 63 I C -0.851 175.480 176.117 0.357 0.000 1.080 63 I CA 1.086 62.567 61.300 0.302 0.000 1.383 63 I CB 1.311 39.502 38.000 0.320 0.000 1.097 63 I HN 0.579 8.930 8.210 0.235 0.000 0.420 64 F N -5.116 114.892 119.950 0.098 0.000 2.090 64 F HA -0.402 4.294 4.527 0.072 -0.127 0.460 64 F C -1.371 174.495 175.800 0.110 0.000 1.223 64 F CA 0.609 58.656 58.000 0.079 0.000 1.482 64 F CB 0.051 39.078 39.000 0.044 0.000 2.367 64 F HN -0.571 7.847 8.300 0.196 0.000 0.726 65 V N 0.712 120.752 119.914 0.210 0.000 3.083 65 V HA -0.120 4.279 4.120 0.301 -0.098 0.306 65 V C -0.569 175.660 176.094 0.225 0.000 1.077 65 V CA 0.676 63.122 62.300 0.242 0.000 1.073 65 V CB 1.077 33.020 31.823 0.201 0.000 1.081 65 V HN 0.111 8.331 8.190 0.049 0.000 0.474 66 K N 2.087 122.597 120.400 0.183 0.000 2.313 66 K HA 0.084 4.477 4.320 0.122 0.000 0.215 66 K C -0.272 176.393 176.600 0.107 0.000 1.109 66 K CA -0.148 56.209 56.287 0.117 0.000 0.895 66 K CB 2.181 34.714 32.500 0.056 0.000 1.234 66 K HN 0.197 8.572 8.250 0.208 0.000 0.463 67 Q N -1.517 118.351 119.800 0.114 0.000 2.615 67 Q HA 0.140 4.541 4.340 0.102 0.000 0.298 67 Q C -2.523 173.574 176.000 0.162 0.000 1.023 67 Q CA -0.767 55.100 55.803 0.107 0.000 0.768 67 Q CB 4.084 32.858 28.738 0.060 0.000 1.500 67 Q HN -0.479 7.863 8.270 0.120 0.000 0.441 68 V N 0.296 120.296 119.914 0.144 0.000 2.488 68 V HA 0.138 4.416 4.120 0.262 0.000 0.293 68 V C -0.791 175.378 176.094 0.125 0.000 1.027 68 V CA -1.480 60.935 62.300 0.191 0.000 0.862 68 V CB 0.967 32.913 31.823 0.205 0.000 1.008 68 V HN 0.134 8.387 8.190 0.106 0.000 0.428 69 K N 6.306 126.778 120.400 0.119 0.000 2.457 69 K HA -0.229 4.093 4.320 0.004 0.000 0.269 69 K C -0.222 176.331 176.600 -0.079 0.000 0.969 69 K CA 1.002 57.308 56.287 0.032 0.000 0.921 69 K CB 0.692 33.223 32.500 0.051 0.000 0.940 69 K HN 0.123 8.347 8.250 0.168 0.127 0.517 70 E N 2.572 122.654 120.200 -0.197 0.000 2.103 70 E HA -0.006 3.891 4.350 -0.754 0.000 0.254 70 E C -0.295 175.999 176.600 -0.510 0.000 0.940 70 E CA -0.017 56.100 56.400 -0.472 0.000 0.771 70 E CB -0.504 29.008 29.700 -0.312 0.000 1.153 70 E HN 0.287 8.567 8.360 -0.132 0.000 0.428 71 G N 4.249 112.610 108.800 -0.733 0.000 2.155 71 G HA2 -0.220 3.659 3.960 -0.134 0.000 0.135 71 G HA3 -0.220 3.630 3.960 -0.184 0.000 0.135 71 G C -1.043 173.897 174.900 0.068 0.000 1.023 71 G CA -0.299 44.659 45.100 -0.237 0.000 0.688 71 G HN 0.122 7.711 8.290 -1.168 0.000 0.499 72 G N -0.218 108.689 108.800 0.177 0.000 2.828 72 G HA2 0.383 4.413 3.960 0.117 0.000 0.244 72 G HA3 0.383 4.441 3.960 0.164 0.000 0.244 72 G C -1.991 173.063 174.900 0.256 0.000 1.365 72 G CA -1.828 43.384 45.100 0.187 0.000 1.041 72 G HN -0.491 7.915 8.290 0.193 0.000 0.560 73 P HA -0.026 4.473 4.420 0.131 0.000 0.213 73 P C 0.923 178.321 177.300 0.164 0.000 1.176 73 P CA 1.820 65.021 63.100 0.168 0.000 0.894 73 P CB 0.362 32.169 31.700 0.178 0.000 0.771 74 A N -0.586 122.363 122.820 0.215 0.000 1.884 74 A HA -0.364 3.957 4.320 0.001 0.000 0.219 74 A C 1.585 179.235 177.584 0.110 0.000 1.197 74 A CA 3.551 55.656 52.037 0.114 0.000 0.637 74 A CB -1.248 17.853 19.000 0.170 0.000 0.827 74 A HN -0.567 7.768 8.150 0.308 0.000 0.450 75 F N -1.673 118.314 119.950 0.062 0.000 2.111 75 F HA -0.401 4.147 4.527 0.036 0.000 0.300 75 F C 1.055 176.867 175.800 0.020 0.000 1.088 75 F CA 2.604 60.628 58.000 0.040 0.000 1.243 75 F CB -0.228 38.800 39.000 0.047 0.000 0.996 75 F HN 0.076 8.605 8.300 0.382 0.000 0.483 76 E N -1.920 118.116 120.200 -0.274 0.000 2.028 76 E HA -0.359 3.540 4.350 -0.751 0.000 0.190 76 E C 1.832 178.292 176.600 -0.234 0.000 0.984 76 E CA 2.130 58.300 56.400 -0.384 0.000 0.800 76 E CB -0.188 29.433 29.700 -0.132 0.000 0.758 76 E HN -0.433 7.868 8.360 0.063 0.097 0.448 77 A N -2.974 119.778 122.820 -0.114 0.000 2.023 77 A HA -0.291 3.981 4.320 -0.080 0.000 0.223 77 A C 0.587 178.099 177.584 -0.121 0.000 1.180 77 A CA 2.036 54.016 52.037 -0.094 0.000 0.659 77 A CB 0.179 19.136 19.000 -0.072 0.000 0.817 77 A HN 0.289 8.297 8.150 -0.054 0.109 0.466 78 G N -4.459 104.252 108.800 -0.150 0.000 2.143 78 G HA2 -0.224 3.631 3.960 -0.175 0.000 0.175 78 G HA3 -0.224 3.665 3.960 -0.118 0.000 0.175 78 G C -0.264 174.581 174.900 -0.091 0.000 1.004 78 G CA -0.614 44.405 45.100 -0.136 0.000 0.671 78 G HN -0.431 7.626 8.290 -0.166 0.134 0.512 79 L N -1.304 119.872 121.223 -0.079 0.000 2.470 79 L HA 0.217 4.502 4.340 -0.091 0.000 0.243 79 L C -0.431 176.442 176.870 0.004 0.000 1.227 79 L CA 0.947 55.748 54.840 -0.066 0.000 0.824 79 L CB 1.025 43.011 42.059 -0.121 0.000 1.175 79 L HN -0.196 7.985 8.230 -0.081 0.000 0.503 80 C N -3.947 115.363 119.300 0.016 0.000 3.255 80 C HA 0.183 4.699 4.460 0.094 0.000 0.370 80 C C -1.791 173.239 174.990 0.067 0.000 1.823 80 C CA -1.223 57.829 59.018 0.056 0.000 1.131 80 C CB 3.549 31.309 27.740 0.034 0.000 2.141 80 C HN -0.077 8.221 8.230 -0.012 -0.075 0.419 81 T N -1.370 113.227 114.554 0.070 0.000 2.795 81 T HA 0.081 4.495 4.350 0.106 0.000 0.282 81 T C 0.039 174.782 174.700 0.072 0.000 0.980 81 T CA 0.101 62.253 62.100 0.086 0.000 1.012 81 T CB 0.513 69.434 68.868 0.089 0.000 0.936 81 T HN -0.169 8.110 8.240 0.065 0.000 0.457 82 G N 3.101 111.957 108.800 0.093 0.000 2.254 82 G HA2 -0.387 3.737 3.960 0.273 0.000 0.225 82 G HA3 -0.387 3.629 3.960 0.092 0.000 0.225 82 G C -1.642 173.147 174.900 -0.184 0.000 1.003 82 G CA -0.179 44.972 45.100 0.085 0.000 0.622 82 G HN 0.424 8.788 8.290 0.124 0.000 0.507 83 D N 0.971 121.288 120.400 -0.138 0.000 2.487 83 D HA -0.119 4.388 4.640 -0.221 0.000 0.243 83 D C -0.276 175.819 176.300 -0.342 0.000 1.154 83 D CA 0.855 54.728 54.000 -0.211 0.000 0.876 83 D CB -0.058 40.667 40.800 -0.124 0.000 1.161 83 D HN 0.112 8.376 8.370 -0.049 0.077 0.478 84 R N 2.726 122.950 120.500 -0.461 0.000 2.404 84 R HA 0.263 4.291 4.340 -0.521 0.000 0.291 84 R C -1.103 175.086 176.300 -0.187 0.000 1.025 84 R CA -0.742 55.078 56.100 -0.466 0.000 0.991 84 R CB 1.623 31.588 30.300 -0.558 0.000 1.053 84 R HN 0.346 8.376 8.270 -0.399 0.000 0.479 85 I N 1.746 122.269 120.570 -0.077 0.000 2.441 85 I HA 0.237 4.562 4.170 -0.060 -0.191 0.287 85 I C 0.933 177.043 176.117 -0.012 0.000 1.049 85 I CA -1.736 59.549 61.300 -0.026 0.000 1.381 85 I CB -0.729 37.297 38.000 0.044 0.000 1.409 85 I HN 0.383 8.575 8.210 -0.030 0.000 0.523 86 I N -0.036 120.519 120.570 -0.026 0.000 3.971 86 I HA 0.408 4.579 4.170 0.002 0.000 0.303 86 I C -1.041 175.070 176.117 -0.010 0.000 1.233 86 I CA -0.008 61.283 61.300 -0.014 0.000 1.346 86 I CB 2.239 40.224 38.000 -0.026 0.000 1.273 86 I HN 0.841 8.924 8.210 -0.042 0.102 0.448 87 K N -1.869 118.518 120.400 -0.022 0.000 2.444 87 K HA 0.461 4.773 4.320 -0.013 0.000 0.252 87 K C -1.239 175.342 176.600 -0.032 0.000 0.993 87 K CA -1.096 55.178 56.287 -0.023 0.000 0.847 87 K CB 4.244 36.728 32.500 -0.026 0.000 1.340 87 K HN -0.855 7.374 8.250 -0.035 0.000 0.446 88 V N -0.719 119.177 119.914 -0.031 0.000 2.752 88 V HA 0.147 4.367 4.120 -0.055 -0.134 0.302 88 V C -1.062 175.008 176.094 -0.039 0.000 1.133 88 V CA -0.812 61.463 62.300 -0.042 0.000 0.919 88 V CB 3.656 35.456 31.823 -0.037 0.000 1.026 88 V HN 0.164 8.339 8.190 -0.025 0.000 0.429 89 N N 8.982 127.655 118.700 -0.045 0.000 2.688 89 N HA -0.342 4.380 4.740 -0.030 0.000 0.258 89 N C 0.247 175.743 175.510 -0.023 0.000 1.016 89 N CA 1.342 54.373 53.050 -0.032 0.000 0.747 89 N CB -2.132 36.337 38.487 -0.030 0.000 0.895 89 N HN 1.041 9.256 8.380 -0.056 0.132 0.543 90 G N -5.319 103.467 108.800 -0.024 0.000 2.380 90 G HA2 -0.498 3.450 3.960 -0.021 0.000 0.298 90 G HA3 -0.498 3.453 3.960 -0.016 0.000 0.298 90 G C -0.615 174.275 174.900 -0.017 0.000 0.989 90 G CA 0.919 46.007 45.100 -0.019 0.000 0.836 90 G HN -0.286 8.162 8.290 -0.029 -0.176 0.511 91 E N 0.594 120.782 120.200 -0.019 0.000 2.171 91 E HA 0.290 4.632 4.350 -0.014 0.000 0.271 91 E C -0.791 175.801 176.600 -0.014 0.000 0.916 91 E CA -2.181 54.210 56.400 -0.016 0.000 0.774 91 E CB 2.722 32.412 29.700 -0.018 0.000 1.128 91 E HN -0.199 7.964 8.360 -0.023 0.183 0.403 92 S N 5.099 120.793 115.700 -0.010 0.000 2.429 92 S HA -0.065 4.400 4.470 -0.008 0.000 0.292 92 S C 0.219 174.817 174.600 -0.004 0.000 1.183 92 S CA 0.396 58.592 58.200 -0.007 0.000 1.088 92 S CB -0.026 63.170 63.200 -0.006 0.000 1.018 92 S HN 0.507 8.810 8.310 -0.010 0.000 0.511 93 V N 0.725 120.639 119.914 0.000 0.000 2.852 93 V HA 0.259 4.381 4.120 0.005 0.000 0.359 93 V C -0.843 175.263 176.094 0.019 0.000 1.244 93 V CA -0.796 61.510 62.300 0.008 0.000 1.371 93 V CB 0.310 32.140 31.823 0.011 0.000 1.491 93 V HN -0.163 8.026 8.190 -0.001 0.000 0.603 94 I N 0.246 120.824 120.570 0.014 0.000 2.206 94 I HA -0.002 4.183 4.170 0.025 0.000 0.239 94 I C 1.254 177.384 176.117 0.022 0.000 1.078 94 I CA 0.850 62.161 61.300 0.019 0.000 1.367 94 I CB 0.084 38.091 38.000 0.012 0.000 1.078 94 I HN -0.335 7.814 8.210 0.007 0.065 0.413 95 G N -2.108 106.700 108.800 0.013 0.000 3.141 95 G HA2 -0.078 3.891 3.960 0.014 0.000 0.218 95 G HA3 -0.078 3.885 3.960 0.004 0.000 0.218 95 G C -0.638 174.267 174.900 0.008 0.000 1.170 95 G CA -0.576 44.530 45.100 0.010 0.000 0.769 95 G HN 0.156 8.450 8.290 0.008 0.000 0.546 96 K N -0.108 120.300 120.400 0.013 0.000 2.126 96 K HA 0.185 4.504 4.320 -0.002 0.000 0.257 96 K C -1.334 175.285 176.600 0.030 0.000 1.007 96 K CA -0.165 56.129 56.287 0.010 0.000 0.928 96 K CB 1.166 33.669 32.500 0.005 0.000 1.013 96 K HN -0.507 7.644 8.250 0.017 0.109 0.473 97 T N -1.000 113.567 114.554 0.022 0.000 2.934 97 T HA 0.135 4.537 4.350 0.087 0.000 0.283 97 T C 1.185 175.946 174.700 0.101 0.000 1.005 97 T CA -1.873 60.261 62.100 0.057 0.000 1.041 97 T CB 1.699 70.568 68.868 0.002 0.000 1.042 97 T HN -0.343 7.896 8.240 -0.001 0.000 0.505 98 Y N 7.424 127.756 120.300 0.054 0.000 2.298 98 Y HA -0.335 4.268 4.550 0.089 0.000 0.287 98 Y C 0.518 176.453 175.900 0.058 0.000 1.164 98 Y CA 3.543 61.697 58.100 0.090 0.000 1.229 98 Y CB 0.057 38.621 38.460 0.173 0.000 0.977 98 Y HN 0.693 9.168 8.280 0.325 0.000 0.538 99 S N -3.349 112.340 115.700 -0.018 0.000 2.481 99 S HA -0.236 4.104 4.470 -0.218 0.000 0.231 99 S C 1.909 176.431 174.600 -0.131 0.000 0.996 99 S CA 2.198 60.321 58.200 -0.129 0.000 0.942 99 S CB -0.316 62.821 63.200 -0.104 0.000 0.768 99 S HN -0.337 8.003 8.310 0.086 0.022 0.520 100 Q N 0.888 120.633 119.800 -0.092 0.000 2.084 100 Q HA -0.065 4.232 4.340 -0.071 0.000 0.194 100 Q C 2.252 178.200 176.000 -0.087 0.000 0.969 100 Q CA 2.814 58.573 55.803 -0.072 0.000 0.829 100 Q CB 0.772 29.486 28.738 -0.040 0.000 0.904 100 Q HN 0.308 8.336 8.270 -0.055 0.209 0.464 101 V N -2.734 117.132 119.914 -0.080 0.000 2.453 101 V HA -0.451 3.637 4.120 -0.054 0.000 0.252 101 V C 1.668 177.684 176.094 -0.130 0.000 1.068 101 V CA 3.693 65.947 62.300 -0.076 0.000 1.070 101 V CB -0.854 30.953 31.823 -0.027 0.000 0.664 101 V HN -0.474 7.685 8.190 -0.052 0.000 0.461 102 I N 0.816 121.249 120.570 -0.228 0.000 2.127 102 I HA -0.487 3.536 4.170 -0.245 0.000 0.241 102 I C 1.853 177.888 176.117 -0.136 0.000 1.075 102 I CA 3.356 64.505 61.300 -0.250 0.000 1.334 102 I CB -1.799 35.974 38.000 -0.380 0.000 1.040 102 I HN -0.331 7.691 8.210 -0.283 0.018 0.405 103 A N -0.283 122.472 122.820 -0.108 0.000 1.948 103 A HA -0.322 3.968 4.320 -0.049 0.000 0.220 103 A C 2.505 180.057 177.584 -0.052 0.000 1.177 103 A CA 3.090 55.089 52.037 -0.063 0.000 0.636 103 A CB -1.146 17.822 19.000 -0.052 0.000 0.815 103 A HN -0.441 7.568 8.150 -0.121 0.068 0.449 104 L N -2.734 118.451 121.223 -0.064 0.000 2.042 104 L HA -0.472 3.844 4.340 -0.039 0.000 0.210 104 L C 1.975 178.800 176.870 -0.075 0.000 1.076 104 L CA 2.892 57.699 54.840 -0.056 0.000 0.749 104 L CB -0.200 41.826 42.059 -0.054 0.000 0.893 104 L HN -0.574 7.518 8.230 -0.074 0.094 0.432 105 I N -4.408 116.096 120.570 -0.111 0.000 2.394 105 I HA -0.511 3.499 4.170 -0.267 0.000 0.251 105 I C 2.817 178.864 176.117 -0.115 0.000 1.136 105 I CA 3.497 64.678 61.300 -0.198 0.000 1.425 105 I CB -0.075 37.798 38.000 -0.212 0.000 1.079 105 I HN -0.199 7.855 8.210 -0.108 0.091 0.425 106 Q N -1.891 117.888 119.800 -0.034 0.000 2.331 106 Q HA -0.228 4.176 4.340 0.108 0.000 0.203 106 Q C 0.513 176.545 176.000 0.054 0.000 0.944 106 Q CA 2.609 58.437 55.803 0.042 0.000 0.892 106 Q CB 0.502 29.253 28.738 0.021 0.000 0.983 106 Q HN 0.047 8.158 8.270 -0.053 0.127 0.482 107 N N -2.692 116.020 118.700 0.020 0.000 2.276 107 N HA 0.059 4.821 4.740 0.037 0.000 0.212 107 N C -0.227 175.305 175.510 0.037 0.000 1.127 107 N CA 0.051 53.117 53.050 0.026 0.000 0.834 107 N CB 0.023 38.513 38.487 0.005 0.000 1.014 107 N HN 0.148 8.280 8.380 -0.010 0.242 0.491 108 S N -0.922 114.814 115.700 0.061 0.000 2.500 108 S HA -0.215 4.276 4.470 0.034 0.000 0.239 108 S C 0.337 175.005 174.600 0.114 0.000 0.989 108 S CA 1.705 59.956 58.200 0.084 0.000 0.951 108 S CB 0.815 64.095 63.200 0.134 0.000 0.759 108 S HN -0.655 7.518 8.310 0.071 0.179 0.523 109 D N 0.009 120.471 120.400 0.104 0.000 4.508 109 D HA -0.469 4.211 4.640 0.067 0.000 0.178 109 D C 1.072 177.428 176.300 0.093 0.000 0.644 109 D CA 2.987 57.035 54.000 0.079 0.000 1.244 109 D CB -1.617 39.215 40.800 0.053 0.000 0.727 109 D HN -0.319 8.052 8.370 0.100 0.059 0.495 110 T N 3.680 118.284 114.554 0.084 0.000 2.898 110 T HA -0.105 4.278 4.350 0.056 0.000 0.241 110 T C 0.212 174.982 174.700 0.118 0.000 1.024 110 T CA 3.198 65.342 62.100 0.074 0.000 1.174 110 T CB 0.828 69.725 68.868 0.048 0.000 0.873 110 T HN -0.362 7.922 8.240 0.073 0.000 0.422 111 T N -0.254 114.379 114.554 0.133 0.000 2.948 111 T HA 0.284 4.831 4.350 0.242 -0.053 0.285 111 T C -1.580 173.257 174.700 0.228 0.000 1.019 111 T CA -1.893 60.319 62.100 0.188 0.000 1.013 111 T CB 2.109 71.042 68.868 0.108 0.000 1.117 111 T HN -0.413 7.886 8.240 0.099 0.000 0.533 112 L N 1.629 123.003 121.223 0.251 0.000 2.457 112 L HA 0.450 4.925 4.340 -0.001 -0.136 0.266 112 L C -2.064 174.795 176.870 -0.018 0.000 0.979 112 L CA -0.731 54.130 54.840 0.034 0.000 0.857 112 L CB 2.488 44.318 42.059 -0.382 0.000 1.213 112 L HN 1.160 9.424 8.230 0.291 0.139 0.418 113 E N 7.084 127.262 120.200 -0.037 0.000 2.277 113 E HA 0.501 4.955 4.350 -0.042 -0.130 0.274 113 E C -1.409 175.139 176.600 -0.086 0.000 1.022 113 E CA -0.786 55.584 56.400 -0.049 0.000 0.853 113 E CB 2.789 32.471 29.700 -0.030 0.000 1.086 113 E HN 0.113 8.712 8.360 -0.030 -0.257 0.397 114 L N 2.848 124.009 121.223 -0.102 0.000 2.223 114 L HA 0.678 5.072 4.340 -0.097 -0.112 0.243 114 L C -0.893 175.918 176.870 -0.099 0.000 1.105 114 L CA -1.099 53.668 54.840 -0.121 0.000 0.943 114 L CB 4.312 46.248 42.059 -0.205 0.000 1.542 114 L HN 0.878 8.948 8.230 -0.095 0.103 0.437 115 S N -2.742 112.898 115.700 -0.100 0.000 2.560 115 S HA 0.413 4.929 4.470 -0.087 -0.097 0.283 115 S C -1.824 172.724 174.600 -0.086 0.000 1.141 115 S CA 0.256 58.407 58.200 -0.082 0.000 0.902 115 S CB 2.173 65.338 63.200 -0.058 0.000 1.104 115 S HN -0.061 8.185 8.310 -0.107 0.000 0.454 116 V N -1.962 117.898 119.914 -0.090 0.000 3.204 116 V HA 0.976 5.222 4.120 -0.098 -0.185 0.308 116 V C -1.491 174.554 176.094 -0.082 0.000 1.324 116 V CA -3.392 58.849 62.300 -0.099 0.000 1.042 116 V CB 3.915 35.665 31.823 -0.123 0.000 1.167 116 V HN -0.374 7.765 8.190 -0.085 0.000 0.478 117 M N -0.861 118.684 119.600 -0.090 0.000 2.098 117 M HA 0.503 4.949 4.480 -0.057 0.000 0.265 117 M C -2.547 173.713 176.300 -0.067 0.000 0.940 117 M CA -2.576 52.683 55.300 -0.069 0.000 1.007 117 M CB 1.097 33.661 32.600 -0.059 0.000 1.823 117 M HN 0.166 8.387 8.290 -0.116 0.000 0.453 118 P HA 0.196 4.586 4.420 -0.049 0.000 0.276 118 P C -0.702 176.579 177.300 -0.031 0.000 1.230 118 P CA -0.675 62.398 63.100 -0.044 0.000 0.776 118 P CB 0.498 32.174 31.700 -0.040 0.000 0.888 119 K N 2.425 122.810 120.400 -0.025 0.000 2.109 119 K HA 0.098 4.410 4.320 -0.013 0.000 0.243 119 K C -0.333 176.261 176.600 -0.010 0.000 1.006 119 K CA -0.990 55.289 56.287 -0.013 0.000 0.917 119 K CB 1.067 33.563 32.500 -0.006 0.000 1.081 119 K HN 0.063 8.297 8.250 -0.026 0.000 0.468 120 D N 1.275 121.672 120.400 -0.005 0.000 2.487 120 D HA -0.056 4.580 4.640 -0.006 0.000 0.243 120 D C -0.340 175.959 176.300 -0.002 0.000 1.154 120 D CA 0.952 54.949 54.000 -0.004 0.000 0.876 120 D CB 0.292 41.091 40.800 -0.001 0.000 1.161 120 D HN -0.029 8.339 8.370 -0.003 0.000 0.478 121 S N 1.673 117.371 115.700 -0.004 0.000 2.550 121 S HA 0.171 4.642 4.470 0.000 0.000 0.270 121 S C -1.665 172.933 174.600 -0.003 0.000 1.145 121 S CA -0.496 57.703 58.200 -0.002 0.000 0.852 121 S CB 1.340 64.538 63.200 -0.003 0.000 1.119 121 S HN 0.001 8.308 8.310 -0.006 0.000 0.465 122 G N 1.466 110.266 108.800 -0.001 0.000 3.163 122 G HA2 0.186 4.145 3.960 -0.002 0.000 0.266 122 G HA3 0.186 4.145 3.960 -0.002 0.000 0.266 122 G C -2.223 172.678 174.900 0.001 0.000 3.692 122 G CA -0.455 44.645 45.100 -0.001 0.000 0.490 122 G HN -0.068 8.222 8.290 0.001 0.000 0.318 123 P HA 0.071 4.493 4.420 0.004 0.000 0.227 123 P C -0.510 176.791 177.300 0.002 0.000 1.161 123 P CA 0.075 63.177 63.100 0.003 0.000 0.788 123 P CB 0.848 32.551 31.700 0.005 0.000 0.822 124 S N -2.979 112.722 115.700 0.001 0.000 2.568 124 S HA 0.271 4.742 4.470 0.001 0.000 0.293 124 S C -0.303 174.297 174.600 -0.000 0.000 1.089 124 S CA -1.078 57.123 58.200 0.001 0.000 0.945 124 S CB 1.654 64.855 63.200 0.001 0.000 1.077 124 S HN -0.758 7.530 8.310 0.000 0.022 0.485 125 S N 1.060 116.760 115.700 -0.000 0.000 2.398 125 S HA 0.134 4.603 4.470 -0.001 0.000 0.220 125 S C -0.174 174.425 174.600 -0.002 0.000 1.046 125 S CA 0.165 58.364 58.200 -0.001 0.000 0.953 125 S CB 0.508 63.708 63.200 -0.000 0.000 0.856 125 S HN 0.426 8.736 8.310 0.000 0.000 0.506 126 G N 0.000 108.799 108.800 -0.001 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 126 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 126 G HN 0.000 8.290 8.290 -0.001 0.000 0.925