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 2cr0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPN LGNGADLPNY RWTQTLAELD LAVPFRVSFR LKGKDVVVDI DATA SEQUENCE QRRHLRVGLK GQPPVVDGEL YNEVKVEESS WLIEDGKVVT VHLEKINKME DATA SEQUENCE WWNRLVTSDP EINTKSGPSS 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 S N 1.752 117.446 115.700 -0.011 0.000 2.713 2 S HA 0.325 4.790 4.470 -0.010 0.000 0.277 2 S C -0.895 173.697 174.600 -0.012 0.000 1.168 2 S CA -0.335 57.859 58.200 -0.011 0.000 0.994 2 S CB 1.103 64.297 63.200 -0.009 0.000 1.054 2 S HN -0.174 8.130 8.310 -0.011 0.000 0.555 3 S N 1.620 117.313 115.700 -0.012 0.000 2.437 3 S HA 0.224 4.684 4.470 -0.016 0.000 0.305 3 S C -0.709 173.883 174.600 -0.013 0.000 1.109 3 S CA -0.121 58.071 58.200 -0.013 0.000 1.099 3 S CB 0.756 63.948 63.200 -0.013 0.000 1.004 3 S HN 0.201 8.505 8.310 -0.010 0.000 0.475 4 G N 3.613 112.404 108.800 -0.015 0.000 2.506 4 G HA2 0.168 4.122 3.960 -0.011 0.000 0.188 4 G HA3 0.168 4.120 3.960 -0.014 0.000 0.188 4 G C -1.209 173.683 174.900 -0.015 0.000 1.780 4 G CA 0.331 45.423 45.100 -0.014 0.000 0.727 4 G HN 0.249 8.528 8.290 -0.018 0.000 0.784 5 S N 1.352 117.041 115.700 -0.019 0.000 2.528 5 S HA 0.391 4.851 4.470 -0.016 0.000 0.303 5 S C 0.342 174.923 174.600 -0.032 0.000 1.123 5 S CA -0.504 57.683 58.200 -0.021 0.000 1.138 5 S CB 1.003 64.191 63.200 -0.021 0.000 0.984 5 S HN -0.184 8.113 8.310 -0.021 0.000 0.474 6 S N 4.417 120.097 115.700 -0.034 0.000 2.368 6 S HA -0.151 4.290 4.470 -0.048 0.000 0.224 6 S C 0.201 174.762 174.600 -0.065 0.000 1.029 6 S CA 1.067 59.238 58.200 -0.049 0.000 0.988 6 S CB 0.355 63.525 63.200 -0.051 0.000 0.838 6 S HN 0.453 8.747 8.310 -0.027 0.000 0.462 7 G N 1.482 110.246 108.800 -0.059 0.000 2.367 7 G HA2 -0.053 4.040 3.960 -0.115 0.000 0.280 7 G HA3 -0.053 3.873 3.960 -0.057 0.000 0.280 7 G C -1.541 173.305 174.900 -0.089 0.000 1.175 7 G CA -0.203 44.848 45.100 -0.082 0.000 1.001 7 G HN -0.191 8.074 8.290 -0.041 0.000 0.437 8 K N 3.798 124.127 120.400 -0.119 0.000 2.207 8 K HA 0.406 4.674 4.320 -0.087 0.000 0.255 8 K C -1.934 174.579 176.600 -0.146 0.000 0.941 8 K CA -3.448 52.773 56.287 -0.109 0.000 0.825 8 K CB 2.174 34.619 32.500 -0.092 0.000 1.119 8 K HN -0.230 7.937 8.250 -0.139 0.000 0.430 9 P HA 0.110 4.711 4.420 -0.168 -0.282 0.271 9 P C -0.993 176.235 177.300 -0.121 0.000 1.220 9 P CA -0.696 62.326 63.100 -0.130 0.000 0.768 9 P CB 0.187 31.830 31.700 -0.094 0.000 0.848 10 N N 2.452 121.068 118.700 -0.140 0.000 2.563 10 N HA -0.042 4.644 4.740 -0.090 0.000 0.288 10 N C 0.975 176.448 175.510 -0.062 0.000 1.246 10 N CA -1.304 51.682 53.050 -0.106 0.000 0.946 10 N CB 0.481 38.888 38.487 -0.133 0.000 1.213 10 N HN -0.560 7.712 8.380 -0.180 0.000 0.578 11 L N -2.344 118.855 121.223 -0.039 0.000 2.151 11 L HA -0.172 4.162 4.340 -0.010 0.000 0.215 11 L C 0.254 177.136 176.870 0.019 0.000 1.084 11 L CA 2.339 57.173 54.840 -0.010 0.000 0.764 11 L CB -0.096 41.961 42.059 -0.005 0.000 0.891 11 L HN 0.099 8.302 8.230 -0.046 0.000 0.435 12 G N -3.882 104.927 108.800 0.015 0.000 3.562 12 G HA2 0.075 4.097 3.960 0.105 0.000 0.279 12 G HA3 0.075 4.068 3.960 0.056 0.000 0.279 12 G C -0.801 174.166 174.900 0.112 0.000 1.314 12 G CA -0.822 44.320 45.100 0.070 0.000 1.189 12 G HN -0.069 8.373 8.290 -0.018 -0.162 0.562 13 N N -3.166 115.577 118.700 0.072 0.000 2.677 13 N HA -0.482 4.270 4.740 -0.029 -0.030 0.249 13 N C -0.605 174.935 175.510 0.051 0.000 1.073 13 N CA 1.645 54.728 53.050 0.054 0.000 0.737 13 N CB -1.896 36.652 38.487 0.102 0.000 0.999 13 N HN 0.242 8.542 8.380 0.037 0.102 0.543 14 G N -3.878 104.855 108.800 -0.111 0.000 2.773 14 G HA2 0.554 4.337 3.960 -0.296 0.000 0.186 14 G HA3 0.554 4.342 3.960 -0.601 -0.188 0.186 14 G C -2.679 171.774 174.900 -0.745 0.000 1.411 14 G CA -0.945 43.857 45.100 -0.497 0.000 1.054 14 G HN -0.432 8.052 8.290 -0.109 -0.259 0.579 15 A N -2.803 119.208 122.820 -1.348 0.000 2.408 15 A HA 0.618 4.862 4.320 -0.471 -0.206 0.295 15 A C -2.707 174.459 177.584 -0.696 0.000 1.040 15 A CA -0.992 50.560 52.037 -0.808 0.000 0.707 15 A CB 3.175 21.864 19.000 -0.519 0.000 1.235 15 A HN -0.296 6.576 8.150 -2.131 0.000 0.418 16 D N 4.410 124.583 120.400 -0.378 0.000 2.393 16 D HA 0.247 4.712 4.640 -0.291 0.000 0.232 16 D C -0.503 175.666 176.300 -0.218 0.000 1.192 16 D CA -0.665 53.174 54.000 -0.269 0.000 0.882 16 D CB 0.533 41.222 40.800 -0.184 0.000 1.038 16 D HN -0.233 8.023 8.370 -0.301 -0.067 0.499 17 L N 4.149 125.227 121.223 -0.242 0.000 2.360 17 L HA 0.410 4.629 4.340 -0.201 0.000 0.271 17 L C -1.255 175.472 176.870 -0.239 0.000 1.057 17 L CA -2.875 51.806 54.840 -0.265 0.000 0.803 17 L CB -0.701 41.086 42.059 -0.454 0.000 1.207 17 L HN -0.398 7.679 8.230 -0.254 0.000 0.445 18 P HA -0.003 4.349 4.420 -0.113 0.000 0.226 18 P C -0.496 176.713 177.300 -0.151 0.000 1.153 18 P CA 1.272 64.287 63.100 -0.142 0.000 0.777 18 P CB 0.467 32.104 31.700 -0.105 0.000 0.794 19 N N -4.165 114.381 118.700 -0.255 0.000 2.415 19 N HA 0.034 4.717 4.740 -0.095 0.000 0.174 19 N C -1.655 173.801 175.510 -0.090 0.000 1.048 19 N CA 0.185 53.121 53.050 -0.190 0.000 0.895 19 N CB 1.211 39.581 38.487 -0.196 0.000 1.036 19 N HN 0.058 8.159 8.380 -0.375 0.055 0.449 20 Y N -8.896 111.379 120.300 -0.042 0.000 2.814 20 Y HA 0.059 4.560 4.550 -0.082 0.000 0.348 20 Y C -2.881 173.016 175.900 -0.004 0.000 1.245 20 Y CA -1.607 56.468 58.100 -0.042 0.000 1.086 20 Y CB 0.658 39.095 38.460 -0.039 0.000 1.373 20 Y HN -0.909 6.951 8.280 -0.533 0.100 0.451 21 R N -1.691 118.964 120.500 0.259 0.000 2.686 21 R HA 0.554 4.874 4.340 -0.034 0.000 0.286 21 R C -2.006 174.432 176.300 0.230 0.000 0.969 21 R CA -1.565 54.595 56.100 0.100 0.000 0.898 21 R CB 3.299 33.590 30.300 -0.014 0.000 1.183 21 R HN 0.516 8.940 8.270 0.257 0.000 0.456 22 W N -0.641 120.722 121.300 0.104 0.000 3.217 22 W HA 0.651 5.391 4.660 0.025 -0.065 0.323 22 W C -2.573 173.962 176.519 0.026 0.000 1.216 22 W CA -1.574 55.803 57.345 0.054 0.000 1.194 22 W CB 3.439 32.938 29.460 0.066 0.000 1.397 22 W HN 0.004 7.923 8.180 -0.436 0.000 0.537 23 T N -2.178 112.586 114.554 0.350 0.000 2.924 23 T HA 0.297 4.679 4.350 0.052 0.000 0.291 23 T C -1.603 173.301 174.700 0.339 0.000 1.045 23 T CA -1.751 60.482 62.100 0.221 0.000 1.015 23 T CB 2.959 71.875 68.868 0.081 0.000 1.103 23 T HN 0.766 9.100 8.240 0.331 0.104 0.496 24 Q N 0.528 120.505 119.800 0.294 0.000 2.289 24 Q HA 0.441 4.756 4.340 -0.042 0.000 0.270 24 Q C -1.766 174.316 176.000 0.136 0.000 1.038 24 Q CA -1.426 54.476 55.803 0.165 0.000 0.812 24 Q CB 3.817 32.746 28.738 0.319 0.000 1.300 24 Q HN 0.797 9.224 8.270 0.261 0.000 0.427 25 T N -2.067 112.375 114.554 -0.187 0.000 2.838 25 T HA 0.256 4.346 4.350 -0.433 0.000 0.292 25 T C 0.002 174.182 174.700 -0.867 0.000 1.113 25 T CA -2.407 59.433 62.100 -0.432 0.000 1.008 25 T CB 2.635 71.415 68.868 -0.146 0.000 1.259 25 T HN 0.277 8.360 8.240 -0.262 0.000 0.520 26 L N -1.188 119.443 121.223 -0.986 0.000 2.450 26 L HA -0.158 3.518 4.340 -1.107 0.000 0.224 26 L C 0.222 176.864 176.870 -0.380 0.000 1.149 26 L CA 2.120 56.486 54.840 -0.791 0.000 0.816 26 L CB -0.431 41.364 42.059 -0.441 0.000 0.932 26 L HN 0.470 8.254 8.230 -0.743 0.000 0.449 27 A N -3.654 118.993 122.820 -0.287 0.000 1.896 27 A HA -0.059 4.183 4.320 -0.130 0.000 0.213 27 A C -0.766 176.710 177.584 -0.179 0.000 1.306 27 A CA 1.375 53.312 52.037 -0.165 0.000 0.626 27 A CB 1.209 20.151 19.000 -0.097 0.000 0.994 27 A HN -0.574 7.315 8.150 -0.311 0.075 0.475 28 E N -5.099 114.972 120.200 -0.216 0.000 2.454 28 E HA 0.246 4.399 4.350 -0.327 0.000 0.279 28 E C -2.470 173.907 176.600 -0.372 0.000 1.029 28 E CA -1.649 54.571 56.400 -0.301 0.000 0.831 28 E CB 3.031 32.567 29.700 -0.275 0.000 1.405 28 E HN -0.629 7.612 8.360 -0.197 0.000 0.463 29 L N -1.016 119.898 121.223 -0.515 0.000 2.330 29 L HA 0.475 4.736 4.340 -0.308 -0.106 0.271 29 L C -2.307 174.369 176.870 -0.324 0.000 1.013 29 L CA -1.187 53.374 54.840 -0.465 0.000 0.816 29 L CB 4.085 45.649 42.059 -0.825 0.000 1.287 29 L HN 0.735 8.502 8.230 -0.598 0.103 0.435 30 D N 1.853 122.180 120.400 -0.121 0.000 2.879 30 D HA 0.680 5.439 4.640 -0.070 -0.161 0.236 30 D C -2.218 174.133 176.300 0.085 0.000 1.171 30 D CA -0.827 53.160 54.000 -0.023 0.000 0.868 30 D CB 4.480 45.301 40.800 0.035 0.000 1.598 30 D HN 0.692 8.934 8.370 -0.031 0.109 0.497 31 L N 3.483 124.741 121.223 0.058 0.000 2.381 31 L HA 0.501 5.002 4.340 0.268 0.000 0.268 31 L C -2.749 174.166 176.870 0.074 0.000 0.997 31 L CA -1.616 53.283 54.840 0.099 0.000 0.818 31 L CB 4.454 46.480 42.059 -0.055 0.000 1.310 31 L HN 0.276 8.522 8.230 0.026 0.000 0.416 32 A N 4.927 127.809 122.820 0.102 0.000 2.457 32 A HA 0.496 4.843 4.320 0.045 0.000 0.283 32 A C -2.400 175.205 177.584 0.034 0.000 1.166 32 A CA -0.988 51.086 52.037 0.062 0.000 0.740 32 A CB 2.012 21.055 19.000 0.072 0.000 1.181 32 A HN 1.106 9.275 8.150 0.189 0.095 0.446 33 V N 5.227 125.097 119.914 -0.074 0.000 2.288 33 V HA 0.372 4.453 4.120 -0.066 0.000 0.266 33 V C -1.930 173.937 176.094 -0.378 0.000 1.048 33 V CA -3.295 58.867 62.300 -0.230 0.000 0.842 33 V CB 1.319 32.894 31.823 -0.414 0.000 1.064 33 V HN -0.349 7.807 8.190 -0.056 0.000 0.472 34 P HA 0.043 4.414 4.420 -0.082 0.000 0.271 34 P C -1.579 175.535 177.300 -0.310 0.000 1.233 34 P CA -0.428 62.564 63.100 -0.180 0.000 0.764 34 P CB -0.194 31.459 31.700 -0.078 0.000 0.825 35 F N 4.043 123.987 119.950 -0.011 0.000 2.427 35 F HA 0.187 4.711 4.527 -0.005 0.000 0.346 35 F C 0.537 176.310 175.800 -0.045 0.000 1.120 35 F CA -1.643 56.340 58.000 -0.028 0.000 1.033 35 F CB 2.338 41.303 39.000 -0.058 0.000 1.126 35 F HN -0.212 8.152 8.300 0.106 0.000 0.462 36 R N 6.406 127.001 120.500 0.158 0.000 3.641 36 R HA 0.040 4.412 4.340 0.053 0.000 0.189 36 R C -0.907 175.431 176.300 0.062 0.000 1.706 36 R CA 0.197 56.347 56.100 0.083 0.000 1.311 36 R CB -2.357 27.987 30.300 0.075 0.000 1.330 36 R HN 0.517 8.898 8.270 0.185 0.000 0.727 37 V N -0.569 119.340 119.914 -0.009 0.000 2.919 37 V HA 0.250 4.358 4.120 -0.019 0.000 0.316 37 V C -1.256 174.778 176.094 -0.100 0.000 1.077 37 V CA -2.089 60.129 62.300 -0.137 0.000 0.977 37 V CB 1.915 33.413 31.823 -0.541 0.000 1.039 37 V HN -0.158 7.987 8.190 -0.002 0.044 0.441 38 S N 1.717 117.415 115.700 -0.003 0.000 2.629 38 S HA 0.136 4.624 4.470 0.029 0.000 0.236 38 S C -0.704 173.987 174.600 0.150 0.000 1.010 38 S CA 0.464 58.714 58.200 0.083 0.000 0.981 38 S CB 0.630 63.914 63.200 0.140 0.000 0.919 38 S HN 0.332 8.714 8.310 0.119 0.000 0.514 39 F N -1.505 118.461 119.950 0.027 0.000 2.740 39 F HA 0.467 5.006 4.527 0.020 0.000 0.357 39 F C -2.006 173.809 175.800 0.025 0.000 1.141 39 F CA -2.842 55.171 58.000 0.021 0.000 1.044 39 F CB 1.025 40.032 39.000 0.012 0.000 1.430 39 F HN -0.955 7.006 8.300 -0.465 0.060 0.518 40 R N 0.975 121.602 120.500 0.211 0.000 2.265 40 R HA 0.066 4.536 4.340 -0.016 -0.139 0.314 40 R C -0.942 175.434 176.300 0.126 0.000 1.053 40 R CA -0.595 55.558 56.100 0.088 0.000 0.931 40 R CB 0.673 31.039 30.300 0.110 0.000 1.024 40 R HN 0.037 8.535 8.270 0.379 0.000 0.457 41 L N 6.652 127.867 121.223 -0.013 0.000 2.326 41 L HA 0.007 4.410 4.340 0.105 0.000 0.278 41 L C 0.060 176.985 176.870 0.092 0.000 1.092 41 L CA -0.311 54.545 54.840 0.026 0.000 0.810 41 L CB 0.648 42.671 42.059 -0.060 0.000 1.153 41 L HN -0.320 7.753 8.230 -0.052 0.126 0.439 42 K N 2.065 122.535 120.400 0.117 0.000 2.164 42 K HA 0.230 4.605 4.320 0.091 0.000 0.258 42 K C 1.091 177.776 176.600 0.140 0.000 0.951 42 K CA -1.592 54.759 56.287 0.107 0.000 0.844 42 K CB 1.809 34.364 32.500 0.091 0.000 1.099 42 K HN -0.102 8.472 8.250 0.135 -0.242 0.435 43 G N 2.897 111.785 108.800 0.147 0.000 2.562 43 G HA2 -0.419 3.838 3.960 0.495 0.000 0.223 43 G HA3 -0.419 3.621 3.960 0.134 0.000 0.223 43 G C -0.271 174.784 174.900 0.258 0.000 1.102 43 G CA 2.733 47.989 45.100 0.259 0.000 0.742 43 G HN 0.635 8.978 8.290 0.089 0.000 0.587 44 K N -4.074 116.409 120.400 0.139 0.000 2.137 44 K HA -0.111 4.275 4.320 0.110 0.000 0.202 44 K C 0.790 177.431 176.600 0.068 0.000 1.052 44 K CA 1.694 58.039 56.287 0.097 0.000 0.961 44 K CB -0.171 32.367 32.500 0.063 0.000 0.741 44 K HN -0.367 7.906 8.250 0.110 0.043 0.452 45 D N -0.231 120.210 120.400 0.067 0.000 2.149 45 D HA -0.149 4.508 4.640 0.029 0.000 0.198 45 D C 0.292 176.574 176.300 -0.029 0.000 0.990 45 D CA 2.525 56.547 54.000 0.036 0.000 0.839 45 D CB 0.714 41.563 40.800 0.082 0.000 0.948 45 D HN -0.239 8.080 8.370 0.087 0.104 0.460 46 V N -7.683 112.213 119.914 -0.030 0.000 2.837 46 V HA 0.270 4.341 4.120 -0.222 -0.084 0.310 46 V C -0.752 175.257 176.094 -0.141 0.000 1.059 46 V CA -1.590 60.621 62.300 -0.149 0.000 1.004 46 V CB 1.993 33.701 31.823 -0.192 0.000 1.045 46 V HN -0.550 7.660 8.190 0.053 0.012 0.465 47 V N 2.943 122.722 119.914 -0.225 0.000 2.340 47 V HA 0.183 4.217 4.120 -0.143 0.000 0.277 47 V C -1.589 174.302 176.094 -0.339 0.000 1.017 47 V CA -1.075 61.103 62.300 -0.203 0.000 0.820 47 V CB 0.712 32.468 31.823 -0.112 0.000 1.028 47 V HN 0.263 8.190 8.190 -0.247 0.115 0.436 48 V N 8.266 127.846 119.914 -0.556 0.000 2.326 48 V HA 0.365 4.399 4.120 -0.505 -0.217 0.281 48 V C -1.571 174.306 176.094 -0.361 0.000 1.015 48 V CA -2.049 59.827 62.300 -0.706 0.000 0.823 48 V CB 0.766 31.589 31.823 -1.666 0.000 1.009 48 V HN 0.159 8.035 8.190 -0.523 0.000 0.436 49 D N 7.566 127.835 120.400 -0.218 0.000 2.329 49 D HA 0.183 4.811 4.640 -0.020 0.000 0.232 49 D C -1.756 174.491 176.300 -0.088 0.000 1.088 49 D CA -1.184 52.760 54.000 -0.094 0.000 0.835 49 D CB 2.233 42.987 40.800 -0.076 0.000 1.078 49 D HN 0.390 8.509 8.370 -0.242 0.107 0.495 50 I N 4.798 125.369 120.570 0.002 0.000 2.378 50 I HA 0.221 4.373 4.170 -0.029 0.000 0.291 50 I C -0.805 175.339 176.117 0.046 0.000 0.992 50 I CA -0.553 60.760 61.300 0.021 0.000 1.154 50 I CB 2.135 40.187 38.000 0.087 0.000 1.315 50 I HN 0.416 8.659 8.210 0.056 0.000 0.448 51 Q N 6.472 126.301 119.800 0.048 0.000 2.892 51 Q HA 0.367 4.749 4.340 0.070 0.000 0.307 51 Q C -0.988 175.061 176.000 0.083 0.000 1.039 51 Q CA -2.507 53.342 55.803 0.077 0.000 0.792 51 Q CB 2.929 31.736 28.738 0.116 0.000 1.504 51 Q HN 0.454 8.741 8.270 0.028 0.000 0.487 52 R N -0.613 119.934 120.500 0.077 0.000 2.088 52 R HA -0.280 4.236 4.340 0.068 -0.135 0.232 52 R C 1.319 177.668 176.300 0.082 0.000 1.136 52 R CA 3.043 59.184 56.100 0.068 0.000 0.926 52 R CB 0.226 30.553 30.300 0.046 0.000 0.837 52 R HN 0.201 8.514 8.270 0.072 0.000 0.429 53 R N -3.825 116.723 120.500 0.081 0.000 2.662 53 R HA 0.147 4.538 4.340 0.086 0.000 0.396 53 R C -2.016 174.373 176.300 0.149 0.000 1.096 53 R CA -0.698 55.448 56.100 0.076 0.000 1.081 53 R CB -0.010 30.293 30.300 0.005 0.000 1.382 53 R HN 0.027 8.344 8.270 0.077 0.000 0.580 54 H N -0.545 118.537 119.070 0.020 0.000 2.947 54 H HA 0.252 4.813 4.556 0.008 0.000 0.354 54 H C -3.187 172.148 175.328 0.011 0.000 1.085 54 H CA -1.173 54.881 56.048 0.011 0.000 1.253 54 H CB 3.501 33.264 29.762 0.001 0.000 1.757 54 H HN -0.541 7.664 8.280 0.168 0.176 0.523 55 L N 4.468 125.514 121.223 -0.294 0.000 2.422 55 L HA 0.931 5.320 4.340 -0.219 -0.180 0.264 55 L C -2.659 173.980 176.870 -0.386 0.000 0.984 55 L CA -1.039 53.639 54.840 -0.270 0.000 0.819 55 L CB 4.442 46.419 42.059 -0.137 0.000 1.330 55 L HN -0.214 7.832 8.230 -0.307 0.000 0.410 56 R N 3.460 123.773 120.500 -0.312 0.000 2.673 56 R HA 0.999 5.442 4.340 -0.246 -0.250 0.281 56 R C -2.223 173.933 176.300 -0.240 0.000 0.991 56 R CA -1.814 54.128 56.100 -0.264 0.000 0.896 56 R CB 4.387 34.542 30.300 -0.242 0.000 1.201 56 R HN 0.838 8.850 8.270 -0.260 0.102 0.457 57 V N 3.275 123.070 119.914 -0.199 0.000 2.932 57 V HA 0.656 4.777 4.120 -0.274 -0.165 0.307 57 V C -1.829 174.230 176.094 -0.059 0.000 1.147 57 V CA -1.662 60.522 62.300 -0.193 0.000 0.951 57 V CB 4.224 35.919 31.823 -0.215 0.000 1.031 57 V HN 0.381 8.473 8.190 -0.163 0.000 0.426 58 G N 3.309 112.096 108.800 -0.022 0.000 2.392 58 G HA2 0.306 4.472 3.960 0.343 0.000 0.260 58 G HA3 0.306 4.286 3.960 0.033 0.000 0.260 58 G C -2.737 172.081 174.900 -0.135 0.000 1.226 58 G CA 0.767 45.911 45.100 0.074 0.000 0.913 58 G HN -0.519 7.693 8.290 -0.130 0.000 0.483 59 L N -1.864 119.270 121.223 -0.149 0.000 2.401 59 L HA 0.274 4.545 4.340 -0.260 -0.087 0.266 59 L C -0.526 176.284 176.870 -0.100 0.000 0.991 59 L CA -1.072 53.638 54.840 -0.216 0.000 0.818 59 L CB 4.129 46.007 42.059 -0.302 0.000 1.321 59 L HN 0.136 8.333 8.230 -0.055 0.000 0.413 60 K N 1.741 122.093 120.400 -0.080 0.000 2.543 60 K HA -0.269 4.030 4.320 -0.035 0.000 0.279 60 K C 1.603 178.188 176.600 -0.025 0.000 1.001 60 K CA 1.910 58.174 56.287 -0.039 0.000 1.088 60 K CB 0.181 32.668 32.500 -0.022 0.000 0.863 60 K HN 0.201 8.395 8.250 -0.094 0.000 0.488 61 G N 5.967 114.758 108.800 -0.014 0.000 2.990 61 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.225 61 G HA3 -0.375 3.582 3.960 -0.004 0.000 0.225 61 G C -0.365 174.535 174.900 0.000 0.000 1.304 61 G CA 0.311 45.408 45.100 -0.005 0.000 0.816 61 G HN 0.404 8.685 8.290 -0.014 0.000 0.528 62 Q N 2.383 122.181 119.800 -0.002 0.000 2.492 62 Q HA 0.224 4.576 4.340 0.020 0.000 0.238 62 Q C -1.706 174.306 176.000 0.019 0.000 1.045 62 Q CA -1.115 54.696 55.803 0.013 0.000 0.934 62 Q CB -0.232 28.516 28.738 0.016 0.000 1.276 62 Q HN -0.294 7.877 8.270 -0.013 0.091 0.521 63 P HA 0.196 4.633 4.420 0.029 0.000 0.271 63 P C -2.174 175.159 177.300 0.053 0.000 1.216 63 P CA -1.699 61.425 63.100 0.041 0.000 0.776 63 P CB -0.486 31.242 31.700 0.048 0.000 0.881 64 P HA -0.032 4.485 4.420 0.034 -0.077 0.270 64 P C -0.908 176.426 177.300 0.056 0.000 1.242 64 P CA -0.584 62.536 63.100 0.032 0.000 0.768 64 P CB 0.410 32.109 31.700 -0.001 0.000 0.820 65 V N 1.361 121.328 119.914 0.089 0.000 2.343 65 V HA -0.242 3.948 4.120 0.117 0.000 0.247 65 V C 0.609 176.747 176.094 0.074 0.000 1.051 65 V CA 2.206 64.565 62.300 0.099 0.000 1.036 65 V CB 0.221 32.096 31.823 0.085 0.000 0.654 65 V HN -0.071 8.194 8.190 0.124 0.000 0.451 66 V N -0.355 119.541 119.914 -0.029 0.000 2.376 66 V HA 0.058 4.189 4.120 0.019 0.000 0.287 66 V C -2.163 173.889 176.094 -0.071 0.000 1.015 66 V CA -2.003 60.252 62.300 -0.076 0.000 0.834 66 V CB 0.556 32.215 31.823 -0.273 0.000 1.001 66 V HN -0.472 7.681 8.190 -0.046 0.009 0.428 67 D N 5.521 125.913 120.400 -0.014 0.000 2.479 67 D HA 0.339 4.927 4.640 -0.087 0.000 0.246 67 D C -1.376 174.960 176.300 0.060 0.000 1.336 67 D CA -1.233 52.762 54.000 -0.009 0.000 0.967 67 D CB 1.748 42.561 40.800 0.023 0.000 1.275 67 D HN 0.129 8.517 8.370 0.030 0.000 0.577 68 G N 1.345 110.194 108.800 0.082 0.000 2.387 68 G HA2 0.022 4.099 3.960 0.195 0.000 0.294 68 G HA3 0.022 4.045 3.960 0.105 0.000 0.294 68 G C -2.337 172.703 174.900 0.232 0.000 1.509 68 G CA 0.546 45.741 45.100 0.159 0.000 0.806 68 G HN -0.573 7.701 8.290 -0.027 0.000 0.546 69 E N 0.304 120.622 120.200 0.196 0.000 2.392 69 E HA -0.005 4.638 4.350 0.320 -0.101 0.264 69 E C -0.151 176.507 176.600 0.098 0.000 1.024 69 E CA 0.203 56.702 56.400 0.165 0.000 0.903 69 E CB 1.292 31.008 29.700 0.028 0.000 0.963 69 E HN 0.032 8.467 8.360 0.124 0.000 0.432 70 L N 3.430 124.707 121.223 0.091 0.000 2.417 70 L HA -0.103 4.316 4.340 0.131 0.000 0.268 70 L C 0.810 177.604 176.870 -0.128 0.000 1.158 70 L CA -0.148 54.739 54.840 0.078 0.000 0.819 70 L CB 0.430 42.609 42.059 0.200 0.000 1.112 70 L HN -0.084 8.105 8.230 0.119 0.113 0.458 71 Y N 3.712 123.750 120.300 -0.437 0.000 2.151 71 Y HA -0.455 3.871 4.550 -0.374 0.000 0.284 71 Y C -1.374 174.062 175.900 -0.774 0.000 1.166 71 Y CA 2.773 60.469 58.100 -0.672 0.000 1.163 71 Y CB 0.814 38.730 38.460 -0.906 0.000 0.974 71 Y HN -0.379 7.879 8.280 -0.037 0.000 0.511 72 N N -5.509 112.541 118.700 -1.084 0.000 2.853 72 N HA 0.081 4.462 4.740 -0.599 0.000 0.258 72 N C -2.017 173.396 175.510 -0.160 0.000 1.444 72 N CA -0.846 51.801 53.050 -0.672 0.000 0.837 72 N CB 2.549 40.626 38.487 -0.682 0.000 1.489 72 N HN -0.564 6.990 8.380 -1.362 0.009 0.529 73 E N -1.413 118.758 120.200 -0.048 0.000 2.392 73 E HA -0.039 4.488 4.350 0.058 -0.143 0.264 73 E C -0.639 176.075 176.600 0.190 0.000 1.024 73 E CA 1.226 57.664 56.400 0.063 0.000 0.903 73 E CB 0.527 30.241 29.700 0.023 0.000 0.963 73 E HN 0.177 8.469 8.360 -0.114 0.000 0.432 74 V N -1.901 118.116 119.914 0.171 0.000 2.569 74 V HA 0.549 4.900 4.120 0.161 -0.134 0.301 74 V C -1.129 175.019 176.094 0.089 0.000 1.044 74 V CA -2.726 59.665 62.300 0.152 0.000 0.874 74 V CB 2.072 33.985 31.823 0.150 0.000 1.002 74 V HN 0.584 8.746 8.190 0.130 0.106 0.424 75 K N 6.538 126.980 120.400 0.071 0.000 2.178 75 K HA -0.266 4.088 4.320 0.056 0.000 0.256 75 K C -0.126 176.515 176.600 0.068 0.000 1.258 75 K CA 0.949 57.273 56.287 0.062 0.000 1.273 75 K CB -0.190 32.345 32.500 0.059 0.000 0.834 75 K HN 0.034 8.457 8.250 0.070 -0.130 0.447 76 V N 7.692 127.644 119.914 0.065 0.000 2.358 76 V HA -0.372 3.795 4.120 0.078 0.000 0.246 76 V C -0.338 175.794 176.094 0.064 0.000 1.047 76 V CA 2.731 65.072 62.300 0.069 0.000 1.035 76 V CB 0.343 32.205 31.823 0.064 0.000 0.658 76 V HN 0.161 8.387 8.190 0.061 0.000 0.452 77 E N -2.405 117.825 120.200 0.050 0.000 2.393 77 E HA -0.223 4.149 4.350 0.037 0.000 0.201 77 E C 0.403 177.025 176.600 0.037 0.000 1.025 77 E CA 1.497 57.920 56.400 0.039 0.000 0.856 77 E CB -0.411 29.307 29.700 0.030 0.000 0.771 77 E HN 0.260 8.649 8.360 0.048 0.000 0.526 78 E N -2.940 117.292 120.200 0.052 0.000 2.332 78 E HA 0.086 4.450 4.350 0.024 0.000 0.202 78 E C 0.045 176.696 176.600 0.086 0.000 0.877 78 E CA 0.090 56.521 56.400 0.052 0.000 0.979 78 E CB 2.069 31.807 29.700 0.063 0.000 0.969 78 E HN -0.548 7.651 8.360 0.062 0.198 0.495 79 S N 1.431 117.211 115.700 0.133 0.000 2.550 79 S HA -0.317 4.386 4.470 0.389 0.000 0.285 79 S C -0.398 174.300 174.600 0.162 0.000 1.326 79 S CA 2.783 61.107 58.200 0.207 0.000 1.037 79 S CB 0.496 63.779 63.200 0.138 0.000 0.838 79 S HN -0.019 8.170 8.310 0.109 0.185 0.519 80 S N -0.217 115.607 115.700 0.207 0.000 2.578 80 S HA 0.263 4.820 4.470 0.144 0.000 0.272 80 S C -1.834 172.891 174.600 0.209 0.000 1.145 80 S CA 0.045 58.317 58.200 0.121 0.000 0.835 80 S CB 2.691 65.868 63.200 -0.039 0.000 1.104 80 S HN -0.150 8.348 8.310 0.313 0.000 0.458 81 W N -0.710 120.603 121.300 0.022 0.000 2.975 81 W HA 0.645 5.384 4.660 0.036 -0.057 0.342 81 W C -2.965 173.562 176.519 0.013 0.000 1.168 81 W CA -1.997 55.361 57.345 0.023 0.000 1.141 81 W CB 3.322 32.792 29.460 0.016 0.000 1.445 81 W HN -0.092 7.936 8.180 -0.253 0.000 0.560 82 L N -5.872 115.483 121.223 0.220 0.000 2.540 82 L HA 0.490 4.684 4.340 -0.242 0.000 0.256 82 L C -2.388 174.618 176.870 0.226 0.000 1.001 82 L CA -1.120 53.739 54.840 0.031 0.000 0.843 82 L CB 3.017 45.053 42.059 -0.037 0.000 1.436 82 L HN 0.695 9.053 8.230 0.391 0.106 0.410 83 I N -1.050 119.611 120.570 0.153 0.000 2.365 83 I HA 0.226 4.680 4.170 0.243 -0.138 0.291 83 I C 0.083 176.259 176.117 0.098 0.000 1.004 83 I CA -0.147 61.258 61.300 0.176 0.000 1.311 83 I CB 0.817 38.911 38.000 0.157 0.000 1.401 83 I HN 0.072 8.306 8.210 0.040 0.000 0.491 84 E N 7.825 128.084 120.200 0.099 0.000 2.151 84 E HA 0.210 4.590 4.350 0.049 0.000 0.275 84 E C -0.606 176.022 176.600 0.047 0.000 0.936 84 E CA -1.295 55.142 56.400 0.063 0.000 0.777 84 E CB 2.474 32.211 29.700 0.062 0.000 1.108 84 E HN 0.532 8.849 8.360 0.126 0.118 0.401 85 D N 5.949 126.368 120.400 0.031 0.000 2.860 85 D HA -0.315 4.336 4.640 0.018 0.000 0.229 85 D C -0.147 176.161 176.300 0.012 0.000 1.169 85 D CA 1.017 55.029 54.000 0.020 0.000 0.737 85 D CB -0.181 40.629 40.800 0.017 0.000 1.080 85 D HN 1.087 9.474 8.370 0.029 0.000 0.424 86 G N -6.330 102.482 108.800 0.020 0.000 2.309 86 G HA2 -0.380 3.591 3.960 0.020 0.000 0.286 86 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.286 86 G C -0.180 174.685 174.900 -0.059 0.000 1.002 86 G CA 1.327 46.426 45.100 -0.002 0.000 0.786 86 G HN 0.518 8.787 8.290 0.033 0.041 0.511 87 K N -5.031 115.362 120.400 -0.012 0.000 2.504 87 K HA 0.245 4.506 4.320 -0.097 0.000 0.203 87 K C -1.209 175.453 176.600 0.103 0.000 1.350 87 K CA 0.469 56.748 56.287 -0.013 0.000 0.953 87 K CB 3.095 35.587 32.500 -0.013 0.000 1.243 87 K HN 0.144 8.246 8.250 0.022 0.162 0.534 88 V N 0.014 119.995 119.914 0.112 0.000 2.919 88 V HA 0.266 4.625 4.120 0.200 -0.118 0.316 88 V C -1.512 174.700 176.094 0.197 0.000 1.077 88 V CA -1.484 60.906 62.300 0.150 0.000 0.977 88 V CB 4.259 36.125 31.823 0.072 0.000 1.039 88 V HN 0.079 8.316 8.190 0.078 0.000 0.441 89 V N 3.541 123.584 119.914 0.215 0.000 2.340 89 V HA 0.301 4.702 4.120 0.270 -0.119 0.277 89 V C -0.617 175.573 176.094 0.160 0.000 1.017 89 V CA -0.877 61.562 62.300 0.232 0.000 0.820 89 V CB 0.815 32.791 31.823 0.254 0.000 1.028 89 V HN 0.000 8.286 8.190 0.158 0.000 0.436 90 T N 5.732 120.397 114.554 0.186 0.000 2.889 90 T HA 0.738 5.377 4.350 0.101 -0.229 0.291 90 T C -0.740 174.088 174.700 0.212 0.000 0.995 90 T CA -1.871 60.319 62.100 0.150 0.000 1.092 90 T CB 1.263 70.207 68.868 0.126 0.000 0.954 90 T HN 0.575 8.941 8.240 0.209 0.000 0.506 91 V N 3.767 123.768 119.914 0.145 0.000 2.482 91 V HA 0.213 4.522 4.120 0.314 0.000 0.295 91 V C -1.933 174.233 176.094 0.120 0.000 1.026 91 V CA -0.469 61.935 62.300 0.173 0.000 0.856 91 V CB 2.994 34.850 31.823 0.056 0.000 1.001 91 V HN 0.703 8.842 8.190 0.089 0.104 0.424 92 H N 8.728 127.833 119.070 0.058 0.000 2.527 92 H HA 0.383 5.040 4.556 -0.025 -0.116 0.321 92 H C -1.451 173.859 175.328 -0.030 0.000 1.087 92 H CA -1.768 54.279 56.048 -0.002 0.000 1.337 92 H CB 1.970 31.733 29.762 0.000 0.000 1.440 92 H HN 1.047 9.406 8.280 0.298 0.100 0.490 93 L N 7.438 128.285 121.223 -0.627 0.000 2.343 93 L HA 0.402 4.602 4.340 -0.234 0.000 0.278 93 L C -1.745 174.750 176.870 -0.625 0.000 0.996 93 L CA -1.356 53.198 54.840 -0.477 0.000 0.831 93 L CB 2.487 44.304 42.059 -0.403 0.000 1.232 93 L HN 1.073 8.794 8.230 -0.681 0.101 0.413 94 E N 4.673 124.680 120.200 -0.323 0.000 2.223 94 E HA 0.095 4.304 4.350 -0.235 0.000 0.282 94 E C -1.233 175.323 176.600 -0.073 0.000 1.046 94 E CA -1.073 55.242 56.400 -0.141 0.000 0.857 94 E CB 1.464 31.221 29.700 0.095 0.000 1.055 94 E HN -0.246 8.034 8.360 -0.134 0.000 0.409 95 K N 7.290 127.639 120.400 -0.085 0.000 2.338 95 K HA -0.159 4.245 4.320 0.141 0.000 0.290 95 K C -0.079 176.559 176.600 0.063 0.000 1.069 95 K CA 0.295 56.605 56.287 0.038 0.000 0.941 95 K CB -0.477 32.030 32.500 0.012 0.000 1.023 95 K HN -0.150 8.014 8.250 -0.143 0.000 0.477 96 I N -0.029 120.599 120.570 0.097 0.000 2.285 96 I HA -0.446 3.818 4.170 0.053 -0.061 0.253 96 I C -0.148 175.999 176.117 0.050 0.000 1.104 96 I CA 1.802 63.142 61.300 0.066 0.000 1.372 96 I CB -0.271 37.769 38.000 0.066 0.000 1.057 96 I HN -0.423 7.870 8.210 0.139 0.000 0.431 97 N N -2.515 116.221 118.700 0.060 0.000 2.410 97 N HA 0.072 4.827 4.740 0.026 0.000 0.287 97 N C -0.106 175.412 175.510 0.014 0.000 1.044 97 N CA -0.927 52.145 53.050 0.038 0.000 0.881 97 N CB 2.303 40.817 38.487 0.046 0.000 1.405 97 N HN -0.379 8.016 8.380 0.094 0.041 0.490 98 K N 2.939 123.331 120.400 -0.014 0.000 2.555 98 K HA -0.021 4.355 4.320 -0.094 -0.113 0.193 98 K C -0.418 176.136 176.600 -0.076 0.000 1.032 98 K CA 1.111 57.362 56.287 -0.060 0.000 1.004 98 K CB -0.346 32.126 32.500 -0.046 0.000 0.804 98 K HN 0.387 8.635 8.250 -0.004 0.000 0.496 99 M N -2.535 117.049 119.600 -0.027 0.000 2.673 99 M HA 0.202 4.673 4.480 -0.016 0.000 0.334 99 M C -1.052 175.269 176.300 0.035 0.000 1.211 99 M CA -1.531 53.770 55.300 0.002 0.000 0.962 99 M CB -0.769 31.852 32.600 0.035 0.000 1.343 99 M HN -0.557 7.622 8.290 -0.002 0.110 0.511 100 E N 0.535 120.736 120.200 0.001 0.000 2.266 100 E HA 0.197 4.653 4.350 0.176 0.000 0.268 100 E C -2.150 174.500 176.600 0.084 0.000 0.879 100 E CA -1.231 55.239 56.400 0.118 0.000 0.762 100 E CB 3.140 32.947 29.700 0.179 0.000 1.199 100 E HN -0.785 7.459 8.360 -0.063 0.078 0.422 101 W N 2.676 124.123 121.300 0.245 0.000 2.606 101 W HA 0.208 5.030 4.660 0.271 0.000 0.332 101 W C -1.131 175.520 176.519 0.220 0.000 1.052 101 W CA -0.903 56.585 57.345 0.240 0.000 1.223 101 W CB 2.292 31.829 29.460 0.127 0.000 1.383 101 W HN 0.072 8.517 8.180 0.443 0.000 0.524 102 W N 2.528 123.896 121.300 0.114 0.000 2.448 102 W HA 0.044 3.955 4.660 -1.249 0.000 0.339 102 W C -1.159 175.149 176.519 -0.350 0.000 1.124 102 W CA -1.030 56.043 57.345 -0.454 0.000 1.262 102 W CB 1.475 30.784 29.460 -0.253 0.000 1.251 102 W HN 0.007 8.642 8.180 0.757 0.000 0.597 103 N N -1.494 116.877 118.700 -0.549 0.000 2.227 103 N HA -0.041 4.716 4.740 0.028 0.000 0.196 103 N C -1.198 174.371 175.510 0.100 0.000 1.142 103 N CA -0.152 52.823 53.050 -0.125 0.000 0.887 103 N CB 2.039 40.448 38.487 -0.130 0.000 1.022 103 N HN 0.103 7.594 8.380 -1.482 0.000 0.500 104 R N -7.185 113.364 120.500 0.081 0.000 2.828 104 R HA 0.080 4.759 4.340 0.564 0.000 0.280 104 R C -1.848 174.378 176.300 -0.124 0.000 1.020 104 R CA -0.774 55.443 56.100 0.195 0.000 0.855 104 R CB 0.911 31.329 30.300 0.197 0.000 1.278 104 R HN -0.976 7.224 8.270 -0.117 0.000 0.495 105 L N -1.585 119.335 121.223 -0.506 0.000 1.976 105 L HA -0.098 3.729 4.340 -0.856 0.000 0.209 105 L C -0.497 176.332 176.870 -0.068 0.000 1.071 105 L CA 1.988 56.431 54.840 -0.661 0.000 0.746 105 L CB 0.660 42.197 42.059 -0.870 0.000 0.890 105 L HN 0.472 8.612 8.230 -0.203 -0.032 0.432 106 V N -10.390 109.527 119.914 0.005 0.000 3.119 106 V HA 0.521 4.785 4.120 0.081 -0.096 0.311 106 V C -0.014 176.129 176.094 0.081 0.000 1.259 106 V CA -2.911 59.427 62.300 0.064 0.000 1.067 106 V CB 2.631 34.488 31.823 0.057 0.000 1.123 106 V HN -0.543 8.235 8.190 0.020 -0.577 0.463 107 T N -5.904 108.691 114.554 0.068 0.000 3.252 107 T HA 0.051 4.442 4.350 0.068 0.000 0.250 107 T C 0.486 175.225 174.700 0.065 0.000 1.123 107 T CA 1.540 63.675 62.100 0.059 0.000 1.006 107 T CB 0.113 68.999 68.868 0.030 0.000 0.992 107 T HN 0.202 8.480 8.240 0.065 0.000 0.547 108 S N 0.016 115.764 115.700 0.081 0.000 2.545 108 S HA -0.007 4.503 4.470 0.066 0.000 0.232 108 S C -0.518 174.138 174.600 0.095 0.000 1.070 108 S CA 0.593 58.842 58.200 0.082 0.000 0.923 108 S CB 0.740 63.992 63.200 0.088 0.000 0.806 108 S HN 0.063 8.310 8.310 0.089 0.116 0.506 109 D N 1.806 122.282 120.400 0.126 0.000 2.358 109 D HA 0.211 4.923 4.640 0.120 0.000 0.244 109 D C -1.755 174.626 176.300 0.134 0.000 1.163 109 D CA -1.970 52.119 54.000 0.148 0.000 0.945 109 D CB -0.380 40.563 40.800 0.239 0.000 1.152 109 D HN -0.705 7.744 8.370 0.132 0.000 0.451 110 P HA -0.054 4.415 4.420 0.081 0.000 0.273 110 P C -1.078 176.301 177.300 0.132 0.000 1.250 110 P CA -0.274 62.886 63.100 0.100 0.000 0.793 110 P CB 0.909 32.650 31.700 0.068 0.000 1.011 111 E N -3.171 117.089 120.200 0.099 0.000 2.254 111 E HA 0.448 5.068 4.350 0.141 -0.186 0.261 111 E C -0.269 176.379 176.600 0.080 0.000 1.051 111 E CA -1.508 54.953 56.400 0.103 0.000 0.902 111 E CB 1.652 31.398 29.700 0.076 0.000 1.168 111 E HN -0.190 8.215 8.360 0.075 0.000 0.423 112 I N -4.602 116.012 120.570 0.074 0.000 2.619 112 I HA 0.331 4.513 4.170 0.019 0.000 0.292 112 I C -1.018 175.104 176.117 0.007 0.000 1.100 112 I CA -1.684 59.636 61.300 0.035 0.000 1.043 112 I CB 2.909 40.928 38.000 0.033 0.000 1.239 112 I HN 0.700 9.347 8.210 0.085 -0.386 0.420 113 N N 6.821 125.512 118.700 -0.016 0.000 2.526 113 N HA -0.160 4.565 4.740 -0.024 0.000 0.302 113 N C 0.500 175.970 175.510 -0.067 0.000 1.232 113 N CA 0.384 53.414 53.050 -0.034 0.000 1.127 113 N CB -0.776 37.689 38.487 -0.037 0.000 1.476 113 N HN 0.496 8.866 8.380 -0.016 0.000 0.498 114 T N 1.424 115.934 114.554 -0.074 0.000 2.684 114 T HA -0.246 4.001 4.350 -0.173 0.000 0.267 114 T C 0.853 175.423 174.700 -0.217 0.000 1.036 114 T CA 2.743 64.749 62.100 -0.157 0.000 1.148 114 T CB 0.175 68.962 68.868 -0.136 0.000 0.863 114 T HN 0.246 8.436 8.240 -0.040 0.026 0.436 115 K N 1.517 121.829 120.400 -0.145 0.000 2.087 115 K HA 0.081 4.291 4.320 -0.184 0.000 0.255 115 K C -1.620 174.922 176.600 -0.096 0.000 0.988 115 K CA -0.286 55.921 56.287 -0.133 0.000 0.915 115 K CB 1.280 33.729 32.500 -0.086 0.000 1.043 115 K HN 0.106 8.296 8.250 -0.099 0.000 0.457 116 S N -1.475 114.173 115.700 -0.087 0.000 2.550 116 S HA 0.329 4.767 4.470 -0.053 0.000 0.270 116 S C -1.138 173.432 174.600 -0.050 0.000 1.145 116 S CA -0.409 57.752 58.200 -0.064 0.000 0.852 116 S CB 1.687 64.846 63.200 -0.070 0.000 1.119 116 S HN -0.047 8.206 8.310 -0.095 0.000 0.465 117 G N 1.271 110.049 108.800 -0.037 0.000 2.402 117 G HA2 -0.123 3.821 3.960 -0.026 0.000 0.666 117 G HA3 -0.123 3.820 3.960 -0.028 0.000 0.666 117 G C -1.839 173.049 174.900 -0.021 0.000 1.402 117 G CA -0.498 44.586 45.100 -0.028 0.000 0.920 117 G HN 0.144 8.413 8.290 -0.035 0.000 0.651 118 P HA 0.015 4.428 4.420 -0.012 0.000 0.230 118 P C -0.532 176.762 177.300 -0.010 0.000 1.158 118 P CA 0.046 63.139 63.100 -0.012 0.000 0.769 118 P CB 0.301 31.995 31.700 -0.011 0.000 0.807 119 S N 0.403 116.097 115.700 -0.011 0.000 2.558 119 S HA -0.098 4.369 4.470 -0.005 0.000 0.288 119 S C 0.590 175.186 174.600 -0.006 0.000 1.318 119 S CA 0.503 58.699 58.200 -0.007 0.000 1.056 119 S CB 0.970 64.166 63.200 -0.007 0.000 0.853 119 S HN -0.527 7.715 8.310 -0.013 0.061 0.505 120 S N 4.255 119.953 115.700 -0.003 0.000 2.368 120 S HA -0.121 4.347 4.470 -0.003 0.000 0.224 120 S C 0.742 175.342 174.600 -0.000 0.000 1.029 120 S CA 1.364 59.563 58.200 -0.001 0.000 0.988 120 S CB 0.357 63.557 63.200 0.000 0.000 0.838 120 S HN 0.177 8.486 8.310 -0.002 0.000 0.462 121 G N 0.000 108.801 108.800 0.001 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 121 G CA 0.000 45.103 45.100 0.004 0.000 0.502 121 G HN 0.000 8.291 8.290 0.001 0.000 0.925