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 2jp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASEKRPFMCA YPGCNKRYFK LSHLQMHSRK HTGEKPYQCD FKDCERRFSR DATA SEQUENCE SDQLKRHQRR HTGVKPFQCK TCQRKFSRSD HLKTHTRTHT GEKPFSCRWP DATA SEQUENCE SCQKKFARSD ELVRHHNMH 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 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 1 A C 0.000 177.578 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 S N -0.533 115.159 115.700 -0.013 0.000 2.616 2 S HA 0.193 4.655 4.470 -0.013 0.000 0.276 2 S C -0.602 173.989 174.600 -0.015 0.000 1.159 2 S CA 0.029 58.221 58.200 -0.012 0.000 1.000 2 S CB 1.514 64.710 63.200 -0.007 0.000 1.117 2 S HN -0.407 7.894 8.310 -0.015 0.000 0.464 3 E N 1.825 122.015 120.200 -0.017 0.000 4.277 3 E HA -0.488 3.852 4.350 -0.017 0.000 0.189 3 E C -0.521 176.061 176.600 -0.030 0.000 1.264 3 E CA 2.536 58.925 56.400 -0.018 0.000 2.321 3 E CB -1.006 28.687 29.700 -0.012 0.000 1.841 3 E HN 0.383 8.733 8.360 -0.016 0.000 0.373 4 K N 3.710 124.093 120.400 -0.029 0.000 2.349 4 K HA 0.071 4.357 4.320 -0.055 0.000 0.288 4 K C -0.800 175.766 176.600 -0.057 0.000 1.058 4 K CA 0.322 56.584 56.287 -0.043 0.000 0.953 4 K CB 0.187 32.672 32.500 -0.025 0.000 0.997 4 K HN -0.032 8.158 8.250 -0.020 0.048 0.477 5 R N 2.747 123.185 120.500 -0.103 0.000 2.771 5 R HA 0.455 4.751 4.340 -0.074 0.000 0.274 5 R C -2.114 174.051 176.300 -0.226 0.000 0.987 5 R CA -2.275 53.753 56.100 -0.119 0.000 0.908 5 R CB 1.745 31.984 30.300 -0.103 0.000 1.213 5 R HN 0.335 8.525 8.270 -0.134 0.000 0.468 6 P HA 0.158 4.394 4.420 -0.306 0.000 0.276 6 P C -1.554 175.536 177.300 -0.349 0.000 1.261 6 P CA -0.416 62.529 63.100 -0.258 0.000 0.800 6 P CB 0.926 32.538 31.700 -0.147 0.000 1.066 7 F N -1.327 118.623 119.950 0.000 0.000 2.406 7 F HA 0.081 4.639 4.527 0.052 0.000 0.327 7 F C 0.432 176.265 175.800 0.055 0.000 1.153 7 F CA -0.049 57.983 58.000 0.054 0.000 1.218 7 F CB 1.234 40.307 39.000 0.122 0.000 1.215 7 F HN -0.207 8.066 8.300 -0.046 0.000 0.570 8 M N 0.467 120.242 119.600 0.292 0.000 2.593 8 M HA 0.222 4.872 4.480 0.189 -0.057 0.290 8 M C -1.530 174.944 176.300 0.289 0.000 1.244 8 M CA -1.102 54.331 55.300 0.221 0.000 0.857 8 M CB 4.148 36.815 32.600 0.112 0.000 1.738 8 M HN 0.212 8.698 8.290 0.326 0.000 0.461 9 C N 0.233 119.714 119.300 0.302 0.000 2.630 9 C HA 0.363 4.996 4.460 0.288 0.000 0.346 9 C C -1.694 173.424 174.990 0.213 0.000 1.245 9 C CA -1.509 57.706 59.018 0.330 0.000 1.804 9 C CB 2.651 30.740 27.740 0.580 0.000 2.279 9 C HN 0.308 8.516 8.230 0.232 0.161 0.498 10 A N 2.377 125.309 122.820 0.187 0.000 2.551 10 A HA 0.231 4.592 4.320 0.068 0.000 0.252 10 A C -1.065 176.539 177.584 0.034 0.000 1.199 10 A CA -0.117 51.974 52.037 0.090 0.000 0.972 10 A CB 1.034 20.073 19.000 0.064 0.000 1.153 10 A HN 0.240 8.530 8.150 0.233 0.000 0.559 11 Y N 2.469 122.721 120.300 -0.081 0.000 2.346 11 Y HA 0.050 4.468 4.550 -0.220 0.000 0.330 11 Y C -2.407 173.385 175.900 -0.179 0.000 1.178 11 Y CA -1.276 56.657 58.100 -0.278 0.000 1.331 11 Y CB 0.709 38.620 38.460 -0.915 0.000 1.253 11 Y HN -0.735 7.683 8.280 0.230 0.000 0.529 12 P HA -0.132 4.136 4.420 -0.254 0.000 0.266 12 P C -0.336 176.887 177.300 -0.128 0.000 1.193 12 P CA 0.895 63.738 63.100 -0.429 0.000 0.770 12 P CB 0.670 32.045 31.700 -0.542 0.000 0.836 13 G N 0.875 109.659 108.800 -0.028 0.000 2.186 13 G HA2 -0.312 3.671 3.960 0.037 0.000 0.266 13 G HA3 -0.312 3.696 3.960 0.080 0.000 0.266 13 G C -0.577 174.414 174.900 0.150 0.000 0.982 13 G CA 0.122 45.260 45.100 0.063 0.000 0.670 13 G HN 0.309 8.560 8.290 -0.065 0.000 0.533 14 C N -1.586 117.830 119.300 0.194 0.000 2.396 14 C HA 0.062 4.699 4.460 0.295 0.000 0.359 14 C C 0.740 175.793 174.990 0.106 0.000 1.307 14 C CA -1.261 57.915 59.018 0.264 0.000 2.392 14 C CB 1.786 29.817 27.740 0.484 0.000 2.245 14 C HN -0.580 7.664 8.230 0.135 0.067 0.615 15 N N 1.917 120.628 118.700 0.017 0.000 2.244 15 N HA -0.170 4.533 4.740 -0.062 0.000 0.183 15 N C -0.073 175.376 175.510 -0.101 0.000 1.016 15 N CA 1.718 54.703 53.050 -0.109 0.000 0.866 15 N CB 0.600 38.905 38.487 -0.303 0.000 0.980 15 N HN 0.649 9.044 8.380 0.026 0.000 0.430 16 K N -7.929 112.457 120.400 -0.023 0.000 3.407 16 K HA -0.468 4.118 4.320 0.189 -0.153 0.312 16 K C -1.824 174.762 176.600 -0.024 0.000 1.302 16 K CA 1.810 58.132 56.287 0.059 0.000 0.931 16 K CB -1.279 31.250 32.500 0.048 0.000 1.257 16 K HN -0.486 7.782 8.250 0.030 0.000 0.454 17 R N -3.710 116.643 120.500 -0.244 0.000 2.522 17 R HA 0.504 4.978 4.340 -0.125 -0.209 0.283 17 R C -1.513 174.315 176.300 -0.786 0.000 1.074 17 R CA -0.953 54.947 56.100 -0.334 0.000 0.925 17 R CB 3.482 33.596 30.300 -0.311 0.000 1.205 17 R HN -0.457 7.495 8.270 -0.433 0.058 0.436 18 Y N 1.175 121.280 120.300 -0.326 0.000 2.602 18 Y HA 0.467 4.813 4.550 -0.340 0.000 0.342 18 Y C -0.972 174.790 175.900 -0.231 0.000 1.029 18 Y CA -1.359 56.598 58.100 -0.238 0.000 1.080 18 Y CB 3.709 42.186 38.460 0.028 0.000 1.284 18 Y HN 0.563 8.740 8.280 0.070 0.145 0.485 19 F N -1.711 118.631 119.950 0.654 0.000 2.746 19 F HA 0.226 4.954 4.527 0.335 0.000 0.313 19 F C -0.285 175.687 175.800 0.285 0.000 1.095 19 F CA 0.546 58.755 58.000 0.349 0.000 1.224 19 F CB 2.003 41.087 39.000 0.140 0.000 1.060 19 F HN 0.207 9.193 8.300 1.143 0.000 0.584 20 K N -0.538 119.971 120.400 0.181 0.000 2.426 20 K HA 0.397 4.789 4.320 0.121 0.000 0.254 20 K C -0.690 175.737 176.600 -0.287 0.000 0.936 20 K CA -1.840 54.405 56.287 -0.069 0.000 0.801 20 K CB 2.068 34.320 32.500 -0.414 0.000 1.139 20 K HN -0.758 7.633 8.250 0.235 0.000 0.424 21 L N 6.463 127.315 121.223 -0.618 0.000 1.971 21 L HA -0.396 2.609 4.340 -2.226 0.000 0.215 21 L C 1.476 178.071 176.870 -0.458 0.000 1.072 21 L CA 4.480 58.694 54.840 -1.043 0.000 0.758 21 L CB -0.079 41.672 42.059 -0.513 0.000 0.889 21 L HN 0.741 8.830 8.230 -0.235 0.000 0.433 22 S N -2.229 113.341 115.700 -0.216 0.000 2.383 22 S HA -0.277 4.119 4.470 -0.124 0.000 0.227 22 S C 1.602 176.180 174.600 -0.037 0.000 1.026 22 S CA 2.892 61.027 58.200 -0.108 0.000 0.981 22 S CB -0.942 62.224 63.200 -0.056 0.000 0.818 22 S HN 0.185 8.387 8.310 -0.180 0.000 0.472 23 H N 3.428 122.432 119.070 -0.110 0.000 2.353 23 H HA -0.133 4.404 4.556 -0.032 0.000 0.300 23 H C 1.927 177.174 175.328 -0.136 0.000 1.090 23 H CA 2.661 58.682 56.048 -0.046 0.000 1.327 23 H CB -0.204 29.598 29.762 0.067 0.000 1.383 23 H HN -0.091 8.075 8.280 0.028 0.131 0.508 24 L N -0.682 120.519 121.223 -0.036 0.000 2.093 24 L HA -0.294 3.419 4.340 -1.045 0.000 0.208 24 L C 1.822 178.502 176.870 -0.316 0.000 1.085 24 L CA 2.943 57.516 54.840 -0.445 0.000 0.755 24 L CB -0.554 41.329 42.059 -0.293 0.000 0.904 24 L HN 0.570 8.800 8.230 0.179 0.107 0.435 25 Q N -0.970 118.698 119.800 -0.220 0.000 2.061 25 Q HA -0.293 3.954 4.340 -0.155 0.000 0.204 25 Q C 2.885 178.788 176.000 -0.161 0.000 0.984 25 Q CA 2.578 58.281 55.803 -0.166 0.000 0.846 25 Q CB -0.965 27.695 28.738 -0.130 0.000 0.902 25 Q HN 0.387 8.338 8.270 -0.220 0.187 0.421 26 M N 0.852 120.371 119.600 -0.135 0.000 2.117 26 M HA -0.336 4.073 4.480 -0.118 0.000 0.262 26 M C 1.521 177.699 176.300 -0.203 0.000 1.065 26 M CA 1.978 57.201 55.300 -0.127 0.000 1.114 26 M CB -0.623 31.937 32.600 -0.067 0.000 1.361 26 M HN 0.532 8.648 8.290 -0.109 0.109 0.408 27 H N -0.175 118.693 119.070 -0.336 0.000 2.352 27 H HA -0.304 4.033 4.556 -0.365 0.000 0.299 27 H C 2.770 177.852 175.328 -0.410 0.000 1.097 27 H CA 3.965 59.741 56.048 -0.454 0.000 1.311 27 H CB 0.033 29.270 29.762 -0.876 0.000 1.377 27 H HN 0.066 8.053 8.280 -0.198 0.174 0.504 28 S N -0.743 114.603 115.700 -0.591 0.000 2.383 28 S HA -0.335 3.852 4.470 -0.470 0.000 0.229 28 S C 2.069 176.465 174.600 -0.341 0.000 1.030 28 S CA 4.104 62.051 58.200 -0.421 0.000 1.002 28 S CB -0.442 62.650 63.200 -0.180 0.000 0.829 28 S HN 0.392 8.302 8.310 -0.375 0.176 0.467 29 R N 0.949 121.281 120.500 -0.280 0.000 2.105 29 R HA -0.269 3.986 4.340 -0.141 0.000 0.239 29 R C 2.177 178.334 176.300 -0.239 0.000 1.135 29 R CA 2.896 58.877 56.100 -0.197 0.000 0.967 29 R CB -0.512 29.701 30.300 -0.146 0.000 0.861 29 R HN -0.470 7.504 8.270 -0.280 0.129 0.442 30 K N -1.127 119.049 120.400 -0.374 0.000 2.103 30 K HA -0.322 3.851 4.320 -0.245 0.000 0.207 30 K C 2.291 178.665 176.600 -0.376 0.000 1.048 30 K CA 3.166 59.222 56.287 -0.385 0.000 0.930 30 K CB -0.268 31.924 32.500 -0.514 0.000 0.716 30 K HN -0.322 7.521 8.250 -0.464 0.128 0.444 31 H N -1.188 117.619 119.070 -0.439 0.000 2.512 31 H HA 0.231 4.529 4.556 -0.746 -0.190 0.279 31 H C 2.620 177.746 175.328 -0.337 0.000 0.999 31 H CA 1.184 56.885 56.048 -0.578 0.000 1.283 31 H CB 0.200 29.570 29.762 -0.654 0.000 1.421 31 H HN -0.427 7.408 8.280 -0.538 0.122 0.554 32 T N -2.325 112.179 114.554 -0.083 0.000 2.869 32 T HA -0.403 3.960 4.350 0.022 0.000 0.270 32 T C 0.923 175.629 174.700 0.010 0.000 1.082 32 T CA 3.205 65.295 62.100 -0.017 0.000 1.123 32 T CB -0.368 68.487 68.868 -0.022 0.000 0.856 32 T HN -0.566 7.606 8.240 -0.113 0.000 0.499 33 G N -2.223 106.559 108.800 -0.030 0.000 3.189 33 G HA2 0.134 4.119 3.960 0.041 0.000 0.225 33 G HA3 0.134 4.086 3.960 -0.014 0.000 0.225 33 G C -0.379 174.535 174.900 0.025 0.000 1.159 33 G CA -0.295 44.809 45.100 0.006 0.000 0.763 33 G HN -0.665 7.535 8.290 -0.084 0.040 0.549 34 E N -1.515 118.679 120.200 -0.010 0.000 2.641 34 E HA 0.146 4.547 4.350 0.084 0.000 0.224 34 E C -1.011 175.702 176.600 0.189 0.000 0.951 34 E CA -0.934 55.480 56.400 0.024 0.000 1.102 34 E CB 1.840 31.438 29.700 -0.169 0.000 1.091 34 E HN 0.288 8.405 8.360 -0.062 0.206 0.507 35 K N 3.385 123.895 120.400 0.182 0.000 2.402 35 K HA 0.094 4.617 4.320 0.338 0.000 0.285 35 K C -2.500 174.186 176.600 0.144 0.000 1.054 35 K CA -2.269 54.141 56.287 0.204 0.000 1.001 35 K CB 0.487 33.053 32.500 0.111 0.000 0.946 35 K HN -0.691 7.632 8.250 0.122 0.000 0.473 36 P HA 0.152 4.804 4.420 0.123 -0.158 0.276 36 P C -1.310 175.984 177.300 -0.011 0.000 1.253 36 P CA -0.199 62.931 63.100 0.051 0.000 0.766 36 P CB 0.312 32.010 31.700 -0.003 0.000 0.845 37 Y N 4.195 124.555 120.300 0.099 0.000 2.630 37 Y HA 0.216 4.828 4.550 0.102 0.000 0.337 37 Y C -1.362 174.610 175.900 0.120 0.000 1.051 37 Y CA -1.742 56.437 58.100 0.132 0.000 1.121 37 Y CB 4.547 43.129 38.460 0.203 0.000 1.299 37 Y HN 0.886 9.255 8.280 0.333 0.110 0.498 38 Q N -0.792 119.229 119.800 0.370 0.000 2.423 38 Q HA 0.413 5.002 4.340 0.157 -0.155 0.278 38 Q C -1.357 174.857 176.000 0.358 0.000 1.097 38 Q CA -2.832 53.124 55.803 0.255 0.000 0.809 38 Q CB 2.305 31.130 28.738 0.144 0.000 1.391 38 Q HN -0.004 8.536 8.270 0.451 0.000 0.428 39 C N 3.045 122.581 119.300 0.393 0.000 2.563 39 C HA -0.170 4.609 4.460 0.531 0.000 0.411 39 C C -0.523 174.652 174.990 0.309 0.000 1.386 39 C CA 1.859 61.155 59.018 0.465 0.000 1.703 39 C CB 0.769 28.843 27.740 0.557 0.000 2.596 39 C HN 0.421 8.718 8.230 0.299 0.113 0.605 40 D N 5.418 125.983 120.400 0.274 0.000 2.368 40 D HA 0.133 4.865 4.640 0.154 0.000 0.218 40 D C -0.703 175.699 176.300 0.171 0.000 1.112 40 D CA -0.028 54.082 54.000 0.183 0.000 0.834 40 D CB -0.394 40.491 40.800 0.140 0.000 0.953 40 D HN 0.305 8.855 8.370 0.300 0.000 0.505 41 F N 1.447 121.400 119.950 0.005 0.000 2.399 41 F HA -0.007 4.448 4.527 -0.119 0.000 0.313 41 F C 1.332 177.067 175.800 -0.107 0.000 1.202 41 F CA -0.593 57.321 58.000 -0.145 0.000 1.192 41 F CB 1.788 40.472 39.000 -0.526 0.000 1.256 41 F HN -0.771 7.663 8.300 0.354 0.078 0.558 42 K N 2.619 122.345 120.400 -1.122 0.000 2.148 42 K HA -0.171 3.904 4.320 -0.409 0.000 0.204 42 K C -1.131 175.117 176.600 -0.587 0.000 1.050 42 K CA 2.233 58.056 56.287 -0.773 0.000 0.942 42 K CB 0.174 32.197 32.500 -0.795 0.000 0.724 42 K HN 0.460 7.533 8.250 -1.961 0.000 0.446 43 D N -2.436 117.521 120.400 -0.738 0.000 2.938 43 D HA 0.117 4.697 4.640 -0.101 0.000 0.369 43 D C -1.928 174.503 176.300 0.218 0.000 1.301 43 D CA -0.671 53.244 54.000 -0.142 0.000 0.805 43 D CB -0.558 40.206 40.800 -0.060 0.000 1.161 43 D HN -0.250 7.046 8.370 -1.758 0.019 0.474 44 C N -0.874 118.563 119.300 0.228 0.000 3.236 44 C HA 0.156 4.807 4.460 0.319 0.000 0.312 44 C C -2.003 173.116 174.990 0.215 0.000 1.374 44 C CA -1.636 57.581 59.018 0.331 0.000 1.455 44 C CB 2.038 30.117 27.740 0.564 0.000 1.834 44 C HN -0.422 7.866 8.230 0.098 0.000 0.460 45 E N -0.546 119.770 120.200 0.193 0.000 2.933 45 E HA 0.075 4.492 4.350 0.113 0.000 0.175 45 E C -0.945 175.687 176.600 0.053 0.000 0.932 45 E CA -0.282 56.184 56.400 0.110 0.000 1.340 45 E CB 0.043 29.786 29.700 0.071 0.000 1.025 45 E HN 0.287 8.782 8.360 0.224 0.000 0.461 46 R N 1.762 122.295 120.500 0.055 0.000 2.637 46 R HA 0.089 4.332 4.340 -0.160 0.000 0.269 46 R C -0.775 175.317 176.300 -0.347 0.000 1.089 46 R CA 0.076 56.078 56.100 -0.163 0.000 1.177 46 R CB 0.958 31.125 30.300 -0.223 0.000 1.091 46 R HN -0.828 7.550 8.270 0.181 0.000 0.540 47 R N -0.454 119.636 120.500 -0.682 0.000 2.854 47 R HA 0.701 4.950 4.340 -0.371 -0.132 0.271 47 R C -0.760 174.756 176.300 -1.306 0.000 0.996 47 R CA -0.657 55.052 56.100 -0.652 0.000 0.961 47 R CB 3.058 33.191 30.300 -0.279 0.000 1.182 47 R HN 0.110 7.984 8.270 -0.660 0.000 0.479 48 F N -0.198 119.783 119.950 0.053 0.000 2.629 48 F HA 0.431 4.972 4.527 0.023 0.000 0.316 48 F C -0.192 175.690 175.800 0.137 0.000 1.081 48 F CA -1.448 56.590 58.000 0.062 0.000 0.954 48 F CB 4.000 43.021 39.000 0.036 0.000 1.337 48 F HN 0.412 8.554 8.300 -0.069 0.118 0.474 49 S N -1.233 114.634 115.700 0.278 0.000 2.539 49 S HA 0.100 4.760 4.470 0.212 -0.063 0.221 49 S C -1.213 173.550 174.600 0.273 0.000 0.987 49 S CA 0.372 58.708 58.200 0.225 0.000 0.929 49 S CB 0.999 64.285 63.200 0.143 0.000 0.832 49 S HN 0.330 8.818 8.310 0.298 0.000 0.492 50 R N -2.028 118.674 120.500 0.335 0.000 2.690 50 R HA 0.080 4.659 4.340 0.399 0.000 0.269 50 R C -0.327 175.995 176.300 0.036 0.000 1.037 50 R CA -0.456 55.809 56.100 0.275 0.000 0.877 50 R CB 2.620 33.002 30.300 0.136 0.000 1.255 50 R HN -0.634 7.795 8.270 0.366 0.060 0.467 51 S N 3.264 118.907 115.700 -0.095 0.000 2.383 51 S HA -0.353 3.417 4.470 -1.167 0.000 0.229 51 S C 0.993 175.437 174.600 -0.260 0.000 1.030 51 S CA 4.972 62.886 58.200 -0.476 0.000 1.002 51 S CB -0.168 62.929 63.200 -0.173 0.000 0.829 51 S HN 0.741 9.170 8.310 0.198 0.000 0.467 52 D N 0.324 120.658 120.400 -0.110 0.000 2.117 52 D HA -0.296 4.294 4.640 -0.084 0.000 0.198 52 D C 1.575 177.807 176.300 -0.113 0.000 0.982 52 D CA 2.979 56.930 54.000 -0.082 0.000 0.828 52 D CB -0.577 40.204 40.800 -0.031 0.000 0.967 52 D HN 0.335 8.676 8.370 -0.047 0.000 0.464 53 Q N -0.091 119.656 119.800 -0.089 0.000 2.050 53 Q HA -0.286 3.996 4.340 -0.097 0.000 0.202 53 Q C 2.322 178.053 176.000 -0.448 0.000 0.980 53 Q CA 3.599 59.332 55.803 -0.117 0.000 0.840 53 Q CB -0.254 28.557 28.738 0.121 0.000 0.898 53 Q HN -0.320 7.928 8.270 -0.037 0.000 0.424 54 L N 0.775 121.723 121.223 -0.458 0.000 2.017 54 L HA -0.328 3.181 4.340 -1.385 0.000 0.208 54 L C 1.286 177.921 176.870 -0.392 0.000 1.073 54 L CA 3.373 57.835 54.840 -0.630 0.000 0.745 54 L CB -0.454 41.402 42.059 -0.339 0.000 0.894 54 L HN 0.089 8.172 8.230 -0.243 0.000 0.432 55 K N -1.198 119.037 120.400 -0.275 0.000 2.032 55 K HA -0.496 3.743 4.320 -0.135 0.000 0.209 55 K C 2.304 178.814 176.600 -0.151 0.000 1.048 55 K CA 3.702 59.888 56.287 -0.168 0.000 0.927 55 K CB -0.170 32.255 32.500 -0.124 0.000 0.712 55 K HN 0.322 8.283 8.250 -0.289 0.116 0.441 56 R N -1.807 118.593 120.500 -0.166 0.000 2.083 56 R HA -0.365 3.924 4.340 -0.085 0.000 0.237 56 R C 2.734 178.923 176.300 -0.184 0.000 1.137 56 R CA 3.301 59.318 56.100 -0.139 0.000 0.951 56 R CB -0.257 29.966 30.300 -0.128 0.000 0.851 56 R HN 0.081 8.129 8.270 -0.183 0.112 0.434 57 H N 0.584 119.409 119.070 -0.409 0.000 2.353 57 H HA -0.218 4.152 4.556 -0.310 0.000 0.300 57 H C 2.752 177.933 175.328 -0.246 0.000 1.090 57 H CA 3.420 59.211 56.048 -0.428 0.000 1.327 57 H CB -0.073 29.117 29.762 -0.953 0.000 1.383 57 H HN 0.320 8.195 8.280 -0.378 0.178 0.508 58 Q N -1.949 117.708 119.800 -0.239 0.000 2.152 58 Q HA -0.308 4.001 4.340 -0.052 0.000 0.206 58 Q C 2.792 178.693 176.000 -0.165 0.000 0.985 58 Q CA 2.701 58.427 55.803 -0.128 0.000 0.863 58 Q CB -1.099 27.617 28.738 -0.036 0.000 0.904 58 Q HN 0.337 8.496 8.270 -0.186 0.000 0.422 59 R N -0.879 119.527 120.500 -0.157 0.000 2.127 59 R HA -0.288 4.006 4.340 -0.076 0.000 0.238 59 R C 2.241 178.443 176.300 -0.163 0.000 1.134 59 R CA 2.983 59.015 56.100 -0.113 0.000 0.975 59 R CB -0.353 29.910 30.300 -0.061 0.000 0.865 59 R HN -0.326 7.715 8.270 -0.160 0.132 0.447 60 R N -2.703 117.624 120.500 -0.288 0.000 2.115 60 R HA -0.247 3.963 4.340 -0.218 0.000 0.230 60 R C 1.599 177.657 176.300 -0.402 0.000 1.111 60 R CA 2.615 58.506 56.100 -0.349 0.000 0.976 60 R CB -0.167 29.845 30.300 -0.480 0.000 0.870 60 R HN -0.282 7.636 8.270 -0.357 0.138 0.445 61 H N -3.208 115.592 119.070 -0.450 0.000 2.465 61 H HA 0.029 4.219 4.556 -0.609 0.000 0.289 61 H C 1.640 176.767 175.328 -0.335 0.000 1.022 61 H CA 2.379 58.070 56.048 -0.596 0.000 1.340 61 H CB 0.948 30.088 29.762 -1.035 0.000 1.437 61 H HN -0.348 7.547 8.280 -0.407 0.140 0.539 62 T N -5.075 109.430 114.554 -0.082 0.000 3.065 62 T HA 0.050 4.410 4.350 0.016 0.000 0.252 62 T C 1.288 175.970 174.700 -0.030 0.000 1.099 62 T CA 0.196 62.283 62.100 -0.021 0.000 1.063 62 T CB 0.642 69.507 68.868 -0.005 0.000 0.948 62 T HN -0.108 8.068 8.240 -0.106 0.000 0.506 63 G N 2.480 111.246 108.800 -0.057 0.000 2.155 63 G HA2 -0.384 3.544 3.960 -0.053 0.000 0.257 63 G HA3 -0.384 3.555 3.960 -0.034 0.000 0.257 63 G C -0.636 174.246 174.900 -0.029 0.000 0.983 63 G CA 0.543 45.617 45.100 -0.043 0.000 0.676 63 G HN -0.129 8.065 8.290 -0.091 0.042 0.528 64 V N 1.045 120.942 119.914 -0.028 0.000 2.409 64 V HA -0.345 3.762 4.120 -0.022 0.000 0.270 64 V C -1.277 174.822 176.094 0.009 0.000 1.019 64 V CA 1.345 63.635 62.300 -0.018 0.000 1.066 64 V CB -0.373 31.435 31.823 -0.024 0.000 1.021 64 V HN -0.857 7.256 8.190 -0.039 0.054 0.476 65 K N 8.259 128.666 120.400 0.011 0.000 2.562 65 K HA 0.382 4.847 4.320 0.133 -0.065 0.206 65 K C -1.919 174.699 176.600 0.029 0.000 1.033 65 K CA -2.044 54.279 56.287 0.060 0.000 1.029 65 K CB 0.189 32.707 32.500 0.030 0.000 1.393 65 K HN -0.112 8.131 8.250 -0.012 0.000 0.539 66 P HA 0.161 4.513 4.420 -0.113 0.000 0.239 66 P C -0.701 176.486 177.300 -0.189 0.000 1.188 66 P CA 0.629 63.627 63.100 -0.170 0.000 0.794 66 P CB 0.776 32.281 31.700 -0.326 0.000 0.937 67 F N 1.262 121.260 119.950 0.081 0.000 2.619 67 F HA 0.081 4.667 4.527 0.099 0.000 0.350 67 F C -1.221 174.689 175.800 0.184 0.000 1.259 67 F CA -0.687 57.395 58.000 0.136 0.000 1.204 67 F CB -1.798 37.309 39.000 0.179 0.000 1.556 67 F HN -0.156 8.269 8.300 0.272 0.038 0.650 68 Q N 4.289 124.210 119.800 0.202 0.000 2.256 68 Q HA 0.151 4.719 4.340 0.099 -0.168 0.254 68 Q C -0.628 175.493 176.000 0.202 0.000 0.916 68 Q CA -1.020 54.866 55.803 0.140 0.000 0.932 68 Q CB 1.770 30.534 28.738 0.043 0.000 1.207 68 Q HN -0.174 8.105 8.270 0.089 0.045 0.426 69 C N 8.777 128.219 119.300 0.237 0.000 2.638 69 C HA -0.039 4.636 4.460 0.358 0.000 0.410 69 C C 1.552 176.634 174.990 0.153 0.000 1.404 69 C CA 0.464 59.662 59.018 0.301 0.000 1.651 69 C CB 0.677 28.680 27.740 0.437 0.000 2.495 69 C HN 0.647 8.854 8.230 0.158 0.118 0.606 70 K N 9.365 129.826 120.400 0.101 0.000 2.281 70 K HA -0.241 4.101 4.320 0.037 0.000 0.203 70 K C -0.078 176.520 176.600 -0.003 0.000 1.046 70 K CA 2.361 58.666 56.287 0.030 0.000 0.938 70 K CB -0.972 31.528 32.500 -0.000 0.000 0.737 70 K HN 0.653 8.978 8.250 0.124 0.000 0.458 71 T N -2.330 112.210 114.554 -0.023 0.000 2.990 71 T HA 0.006 4.340 4.350 -0.027 0.000 0.237 71 T C 1.447 176.205 174.700 0.098 0.000 1.009 71 T CA 1.141 63.227 62.100 -0.024 0.000 1.195 71 T CB 1.118 69.853 68.868 -0.221 0.000 0.885 71 T HN -0.446 7.751 8.240 -0.006 0.039 0.424 72 C N -0.527 118.910 119.300 0.228 0.000 2.456 72 C HA 0.067 4.627 4.460 0.167 0.000 0.279 72 C C -0.408 174.625 174.990 0.072 0.000 1.427 72 C CA 1.084 60.219 59.018 0.196 0.000 1.778 72 C CB -0.523 27.390 27.740 0.287 0.000 1.842 72 C HN -0.142 8.301 8.230 0.356 0.000 0.531 73 Q N -6.452 113.385 119.800 0.062 0.000 2.348 73 Q HA -0.460 4.008 4.340 0.022 -0.115 0.221 73 Q C -1.059 174.902 176.000 -0.065 0.000 0.735 73 Q CA 0.649 56.457 55.803 0.007 0.000 1.351 73 Q CB -3.103 25.633 28.738 -0.004 0.000 1.640 73 Q HN -0.086 8.107 8.270 0.103 0.138 0.667 74 R N -0.137 120.288 120.500 -0.127 0.000 2.421 74 R HA -0.199 3.953 4.340 -0.313 0.000 0.305 74 R C -0.621 175.358 176.300 -0.535 0.000 1.039 74 R CA 0.558 56.430 56.100 -0.381 0.000 1.003 74 R CB 0.298 30.253 30.300 -0.575 0.000 0.959 74 R HN -0.092 8.050 8.270 -0.041 0.103 0.427 75 K N 5.800 125.930 120.400 -0.449 0.000 2.276 75 K HA -0.022 4.347 4.320 -0.126 -0.125 0.285 75 K C -0.859 175.500 176.600 -0.401 0.000 1.062 75 K CA 0.233 56.350 56.287 -0.284 0.000 0.918 75 K CB 0.661 33.079 32.500 -0.138 0.000 1.055 75 K HN 0.314 8.355 8.250 -0.348 0.000 0.477 76 F N 4.265 124.285 119.950 0.116 0.000 2.541 76 F HA 0.331 4.923 4.527 0.109 0.000 0.331 76 F C 0.287 176.236 175.800 0.248 0.000 1.057 76 F CA -2.085 56.009 58.000 0.156 0.000 0.975 76 F CB 3.534 42.630 39.000 0.160 0.000 1.246 76 F HN 0.667 8.994 8.300 0.261 0.130 0.484 77 S N -1.635 114.312 115.700 0.413 0.000 2.524 77 S HA 0.087 4.767 4.470 0.350 0.000 0.215 77 S C -0.607 174.152 174.600 0.265 0.000 0.986 77 S CA 0.419 58.808 58.200 0.315 0.000 0.911 77 S CB 0.858 64.148 63.200 0.151 0.000 0.805 77 S HN 0.611 9.185 8.310 0.439 0.000 0.501 78 R N -0.924 119.553 120.500 -0.038 0.000 2.673 78 R HA 0.341 4.373 4.340 -0.512 0.000 0.281 78 R C -0.037 175.588 176.300 -1.125 0.000 0.991 78 R CA -1.199 54.551 56.100 -0.583 0.000 0.896 78 R CB 4.098 34.000 30.300 -0.663 0.000 1.201 78 R HN -0.461 7.833 8.270 0.119 0.047 0.457 79 S N 3.720 118.490 115.700 -1.551 0.000 2.383 79 S HA -0.431 3.255 4.470 -1.307 0.000 0.227 79 S C 1.112 175.414 174.600 -0.498 0.000 1.026 79 S CA 3.466 60.991 58.200 -1.124 0.000 0.981 79 S CB -0.321 62.485 63.200 -0.656 0.000 0.818 79 S HN 0.665 8.223 8.310 -1.254 0.000 0.472 80 D N -0.861 119.300 120.400 -0.398 0.000 2.178 80 D HA -0.264 4.280 4.640 -0.161 0.000 0.201 80 D C 1.816 178.027 176.300 -0.149 0.000 0.980 80 D CA 2.958 56.825 54.000 -0.221 0.000 0.842 80 D CB -1.229 39.461 40.800 -0.183 0.000 0.948 80 D HN 0.464 8.566 8.370 -0.446 0.000 0.472 81 H N 0.080 118.966 119.070 -0.307 0.000 2.326 81 H HA -0.112 4.269 4.556 -0.292 0.000 0.301 81 H C 2.181 177.126 175.328 -0.639 0.000 1.081 81 H CA 1.633 57.446 56.048 -0.391 0.000 1.334 81 H CB -0.472 29.094 29.762 -0.326 0.000 1.385 81 H HN -0.138 7.813 8.280 -0.370 0.107 0.504 82 L N 0.608 121.545 121.223 -0.476 0.000 2.017 82 L HA -0.335 3.510 4.340 -0.825 0.000 0.208 82 L C 1.716 178.498 176.870 -0.147 0.000 1.073 82 L CA 3.931 58.537 54.840 -0.390 0.000 0.745 82 L CB -0.158 41.886 42.059 -0.026 0.000 0.894 82 L HN 0.289 8.285 8.230 -0.390 0.000 0.432 83 K N -1.665 118.659 120.400 -0.126 0.000 2.148 83 K HA -0.328 3.982 4.320 -0.015 0.000 0.204 83 K C 2.117 178.684 176.600 -0.056 0.000 1.050 83 K CA 3.080 59.332 56.287 -0.058 0.000 0.942 83 K CB -0.177 32.287 32.500 -0.059 0.000 0.724 83 K HN 0.528 8.554 8.250 -0.183 0.115 0.446 84 T N 0.892 115.395 114.554 -0.086 0.000 2.737 84 T HA -0.241 4.096 4.350 -0.022 0.000 0.265 84 T C 1.899 176.545 174.700 -0.090 0.000 1.038 84 T CA 4.738 66.800 62.100 -0.063 0.000 1.144 84 T CB -0.147 68.685 68.868 -0.060 0.000 0.866 84 T HN -0.281 7.697 8.240 -0.121 0.190 0.434 85 H N 2.764 121.701 119.070 -0.221 0.000 2.421 85 H HA -0.122 4.352 4.556 -0.138 0.000 0.298 85 H C 2.849 178.154 175.328 -0.039 0.000 1.087 85 H CA 3.196 59.140 56.048 -0.173 0.000 1.330 85 H CB -0.152 29.414 29.762 -0.326 0.000 1.388 85 H HN 0.420 8.469 8.280 -0.194 0.115 0.526 86 T N 2.945 117.415 114.554 -0.140 0.000 2.699 86 T HA -0.416 4.098 4.350 0.274 0.000 0.268 86 T C 2.007 176.717 174.700 0.015 0.000 1.036 86 T CA 4.731 66.861 62.100 0.051 0.000 1.147 86 T CB -0.314 68.596 68.868 0.069 0.000 0.862 86 T HN 0.458 8.470 8.240 -0.045 0.200 0.446 87 R N 0.071 120.531 120.500 -0.066 0.000 2.193 87 R HA -0.288 4.043 4.340 -0.016 0.000 0.229 87 R C 1.712 177.946 176.300 -0.110 0.000 1.110 87 R CA 3.055 59.124 56.100 -0.052 0.000 0.988 87 R CB -0.262 30.024 30.300 -0.023 0.000 0.871 87 R HN -0.520 7.583 8.270 -0.078 0.121 0.458 88 T N 0.290 114.688 114.554 -0.260 0.000 2.699 88 T HA -0.328 3.900 4.350 -0.204 0.000 0.268 88 T C 1.347 175.867 174.700 -0.300 0.000 1.036 88 T CA 3.840 65.734 62.100 -0.344 0.000 1.147 88 T CB -0.331 68.190 68.868 -0.577 0.000 0.862 88 T HN -0.140 7.739 8.240 -0.330 0.163 0.446 89 H N -2.089 116.896 119.070 -0.141 0.000 2.525 89 H HA 0.102 4.624 4.556 -0.056 0.000 0.275 89 H C 1.466 176.760 175.328 -0.057 0.000 0.984 89 H CA 1.593 57.594 56.048 -0.078 0.000 1.264 89 H CB 0.049 29.773 29.762 -0.064 0.000 1.432 89 H HN -0.355 7.618 8.280 -0.325 0.112 0.549 90 T N -1.477 113.115 114.554 0.064 0.000 3.081 90 T HA 0.021 4.391 4.350 0.034 0.000 0.250 90 T C 0.766 175.464 174.700 -0.004 0.000 1.100 90 T CA 0.996 63.113 62.100 0.028 0.000 1.038 90 T CB 0.474 69.354 68.868 0.019 0.000 0.962 90 T HN -0.548 7.570 8.240 0.042 0.147 0.516 91 G N 1.569 110.357 108.800 -0.020 0.000 2.187 91 G HA2 -0.467 3.466 3.960 -0.045 0.000 0.261 91 G HA3 -0.467 3.475 3.960 -0.030 0.000 0.261 91 G C -0.946 173.931 174.900 -0.039 0.000 1.000 91 G CA 0.669 45.748 45.100 -0.034 0.000 0.718 91 G HN -0.251 7.977 8.290 -0.028 0.045 0.519 92 E N 0.967 121.148 120.200 -0.031 0.000 1.932 92 E HA -0.148 4.177 4.350 -0.042 0.000 0.275 92 E C -1.456 175.129 176.600 -0.025 0.000 1.159 92 E CA -0.010 56.370 56.400 -0.033 0.000 0.905 92 E CB -0.342 29.342 29.700 -0.026 0.000 1.059 92 E HN -0.601 7.686 8.360 -0.026 0.057 0.400 93 K N 6.291 126.665 120.400 -0.043 0.000 2.562 93 K HA 0.426 4.862 4.320 0.048 -0.087 0.206 93 K C -1.906 174.657 176.600 -0.062 0.000 1.033 93 K CA -2.258 54.014 56.287 -0.025 0.000 1.029 93 K CB -0.064 32.387 32.500 -0.082 0.000 1.393 93 K HN -0.377 7.838 8.250 -0.058 0.000 0.539 94 P HA 0.090 4.412 4.420 -0.163 0.000 0.235 94 P C -0.488 176.658 177.300 -0.257 0.000 1.177 94 P CA 0.378 63.325 63.100 -0.254 0.000 0.785 94 P CB 0.631 32.082 31.700 -0.416 0.000 0.885 95 F N 1.909 121.890 119.950 0.051 0.000 2.652 95 F HA 0.007 4.590 4.527 0.095 0.000 0.352 95 F C -0.691 175.193 175.800 0.140 0.000 1.259 95 F CA -1.304 56.760 58.000 0.108 0.000 1.249 95 F CB -1.883 37.205 39.000 0.147 0.000 1.628 95 F HN -0.026 8.285 8.300 0.075 0.034 0.654 96 S N 2.391 118.208 115.700 0.195 0.000 2.580 96 S HA 0.294 5.015 4.470 0.107 -0.187 0.274 96 S C -0.437 174.339 174.600 0.293 0.000 1.329 96 S CA -1.097 57.203 58.200 0.168 0.000 1.036 96 S CB 0.991 64.244 63.200 0.088 0.000 0.919 96 S HN -0.039 8.297 8.310 0.109 0.040 0.515 97 C N 2.753 122.264 119.300 0.352 0.000 2.649 97 C HA 0.019 4.910 4.460 0.718 0.000 0.377 97 C C 0.185 175.443 174.990 0.447 0.000 1.321 97 C CA 0.868 60.225 59.018 0.566 0.000 2.368 97 C CB 0.504 28.662 27.740 0.696 0.000 2.597 97 C HN 0.545 8.826 8.230 0.260 0.105 0.678 98 R N 0.655 121.456 120.500 0.502 0.000 2.549 98 R HA 0.262 4.721 4.340 0.198 0.000 0.344 98 R C -0.686 175.699 176.300 0.141 0.000 0.979 98 R CA -0.860 55.386 56.100 0.245 0.000 1.140 98 R CB -0.032 30.360 30.300 0.152 0.000 1.377 98 R HN 0.359 9.091 8.270 0.771 0.000 0.541 99 W N 1.484 122.764 121.300 -0.033 0.000 2.137 99 W HA 0.009 4.537 4.660 -0.219 0.000 0.344 99 W C -0.153 176.315 176.519 -0.085 0.000 1.286 99 W CA -0.796 56.433 57.345 -0.192 0.000 1.240 99 W CB -0.565 28.547 29.460 -0.579 0.000 1.141 99 W HN -0.787 7.760 8.180 0.611 0.000 0.579 100 P HA 0.007 4.438 4.420 0.018 0.000 0.239 100 P C -1.638 175.724 177.300 0.103 0.000 1.184 100 P CA 1.139 64.260 63.100 0.036 0.000 0.760 100 P CB -0.042 31.642 31.700 -0.027 0.000 0.884 101 S N -4.020 111.788 115.700 0.180 0.000 3.041 101 S HA 0.014 4.567 4.470 0.137 0.000 0.250 101 S C -1.118 173.629 174.600 0.245 0.000 0.898 101 S CA -0.645 57.666 58.200 0.186 0.000 1.100 101 S CB -0.467 62.847 63.200 0.190 0.000 1.149 101 S HN -0.434 7.911 8.310 0.237 0.107 0.540 102 C N 1.363 120.826 119.300 0.271 0.000 3.086 102 C HA 0.269 4.884 4.460 0.259 0.000 0.311 102 C C -1.826 173.308 174.990 0.240 0.000 1.260 102 C CA -0.552 58.658 59.018 0.320 0.000 1.426 102 C CB 2.123 30.225 27.740 0.603 0.000 1.826 102 C HN -0.414 7.961 8.230 0.241 0.000 0.474 103 Q N 0.790 120.692 119.800 0.170 0.000 1.989 103 Q HA 0.184 4.614 4.340 0.151 0.000 0.215 103 Q C -0.599 175.421 176.000 0.033 0.000 0.809 103 Q CA -0.679 55.192 55.803 0.112 0.000 1.024 103 Q CB 0.735 29.513 28.738 0.067 0.000 1.236 103 Q HN 0.217 8.576 8.270 0.149 0.000 0.429 104 K N 2.367 122.769 120.400 0.003 0.000 2.382 104 K HA -0.057 4.129 4.320 -0.222 0.000 0.275 104 K C -1.238 175.159 176.600 -0.337 0.000 1.009 104 K CA 1.160 57.316 56.287 -0.219 0.000 0.970 104 K CB 0.686 32.984 32.500 -0.336 0.000 0.934 104 K HN -0.350 7.966 8.250 0.110 0.000 0.479 105 K N 0.778 120.832 120.400 -0.577 0.000 2.316 105 K HA 0.468 4.837 4.320 -0.221 -0.182 0.251 105 K C -1.039 175.007 176.600 -0.922 0.000 0.934 105 K CA -1.495 54.503 56.287 -0.481 0.000 0.802 105 K CB 2.750 35.121 32.500 -0.215 0.000 1.171 105 K HN 0.022 7.943 8.250 -0.547 0.000 0.426 106 F N -1.283 118.702 119.950 0.058 0.000 2.598 106 F HA 0.575 5.108 4.527 0.011 0.000 0.327 106 F C -0.741 175.191 175.800 0.219 0.000 1.057 106 F CA -1.966 56.078 58.000 0.073 0.000 0.957 106 F CB 3.745 42.754 39.000 0.014 0.000 1.278 106 F HN 0.531 8.793 8.300 0.160 0.134 0.484 107 A N -1.455 121.560 122.820 0.325 0.000 2.308 107 A HA 0.362 4.954 4.320 0.336 -0.071 0.217 107 A C -1.180 176.645 177.584 0.402 0.000 1.216 107 A CA -0.329 51.900 52.037 0.320 0.000 0.864 107 A CB 0.952 20.027 19.000 0.126 0.000 0.902 107 A HN 0.227 8.699 8.150 0.268 -0.161 0.499 108 R N -2.085 118.520 120.500 0.176 0.000 2.621 108 R HA 0.361 4.568 4.340 -0.221 0.000 0.284 108 R C 0.219 175.861 176.300 -1.096 0.000 0.998 108 R CA -1.319 54.588 56.100 -0.321 0.000 0.895 108 R CB 3.913 34.116 30.300 -0.163 0.000 1.195 108 R HN -0.738 7.617 8.270 0.247 0.064 0.450 109 S N 6.038 120.687 115.700 -1.751 0.000 2.359 109 S HA -0.416 2.886 4.470 -1.948 0.000 0.224 109 S C 0.807 175.046 174.600 -0.602 0.000 1.035 109 S CA 3.764 61.107 58.200 -1.428 0.000 1.018 109 S CB -0.458 62.310 63.200 -0.718 0.000 0.876 109 S HN 0.800 8.319 8.310 -1.317 0.000 0.448 110 D N 0.344 120.494 120.400 -0.416 0.000 2.178 110 D HA -0.148 4.362 4.640 -0.216 0.000 0.202 110 D C 2.173 178.294 176.300 -0.298 0.000 0.974 110 D CA 2.747 56.588 54.000 -0.265 0.000 0.841 110 D CB -1.119 39.572 40.800 -0.181 0.000 0.953 110 D HN 0.520 8.643 8.370 -0.412 0.000 0.478 111 E N -0.115 119.882 120.200 -0.338 0.000 2.077 111 E HA -0.265 3.874 4.350 -0.350 0.000 0.193 111 E C 2.228 178.368 176.600 -0.766 0.000 0.989 111 E CA 2.653 58.803 56.400 -0.416 0.000 0.800 111 E CB -0.322 29.247 29.700 -0.219 0.000 0.746 111 E HN -0.057 7.975 8.360 -0.347 0.120 0.452 112 L N 0.318 121.170 121.223 -0.618 0.000 2.056 112 L HA -0.273 3.504 4.340 -0.940 0.000 0.207 112 L C 1.512 178.043 176.870 -0.565 0.000 1.078 112 L CA 3.201 57.685 54.840 -0.592 0.000 0.749 112 L CB -0.399 41.562 42.059 -0.164 0.000 0.901 112 L HN -0.180 7.695 8.230 -0.461 0.079 0.433 113 V N -0.100 119.609 119.914 -0.342 0.000 2.332 113 V HA -0.535 3.577 4.120 -0.013 0.000 0.248 113 V C 1.991 177.996 176.094 -0.148 0.000 1.055 113 V CA 4.998 67.209 62.300 -0.149 0.000 1.038 113 V CB -0.511 31.258 31.823 -0.091 0.000 0.651 113 V HN 0.144 8.143 8.190 -0.319 0.000 0.450 114 R N -0.922 119.437 120.500 -0.236 0.000 2.073 114 R HA -0.418 3.838 4.340 -0.139 0.000 0.234 114 R C 1.896 178.051 176.300 -0.243 0.000 1.134 114 R CA 3.472 59.446 56.100 -0.211 0.000 0.952 114 R CB -0.118 30.046 30.300 -0.227 0.000 0.850 114 R HN 0.236 8.214 8.270 -0.294 0.116 0.433 115 H N -0.580 118.196 119.070 -0.489 0.000 2.319 115 H HA -0.292 4.044 4.556 -0.367 0.000 0.297 115 H C 3.223 178.434 175.328 -0.195 0.000 1.097 115 H CA 3.610 59.392 56.048 -0.442 0.000 1.285 115 H CB -0.117 29.215 29.762 -0.716 0.000 1.368 115 H HN 0.214 8.058 8.280 -0.541 0.111 0.495 116 H N -1.295 117.582 119.070 -0.321 0.000 2.387 116 H HA -0.198 4.110 4.556 -0.414 0.000 0.299 116 H C 2.686 177.905 175.328 -0.182 0.000 1.099 116 H CA 2.502 58.431 56.048 -0.198 0.000 1.315 116 H CB -0.738 29.121 29.762 0.162 0.000 1.380 116 H HN 0.399 8.511 8.280 -0.280 0.000 0.513 117 N N -1.331 117.356 118.700 -0.021 0.000 2.453 117 N HA -0.150 4.610 4.740 0.033 0.000 0.183 117 N C 0.688 176.132 175.510 -0.110 0.000 1.041 117 N CA 2.059 55.090 53.050 -0.032 0.000 0.900 117 N CB 0.045 38.510 38.487 -0.036 0.000 0.961 117 N HN -0.452 7.769 8.380 -0.051 0.129 0.443 118 M N -3.196 116.271 119.600 -0.223 0.000 2.333 118 M HA 0.005 4.388 4.480 -0.162 0.000 0.257 118 M C -0.326 175.744 176.300 -0.383 0.000 1.078 118 M CA -0.202 54.952 55.300 -0.243 0.000 1.005 118 M CB 1.299 33.772 32.600 -0.211 0.000 1.444 118 M HN -0.391 7.549 8.290 -0.289 0.176 0.496 119 H N 0.000 118.703 119.070 -0.612 0.000 2.539 119 H HA 0.000 4.100 4.556 -0.759 0.000 0.296 119 H CA 0.000 55.484 56.048 -0.940 0.000 1.023 119 H CB 0.000 28.582 29.762 -1.966 0.000 1.292 119 H HN 0.000 7.805 8.280 -0.466 0.196 0.496