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 1v6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEGAATMFS PEQIAGKDVR LLRIKKEGSL DLALEGGVDS PVGKVVVSAV DATA SEQUENCE YEGGAAERHG GVVKGDEIMA INGKIVTDYT LAEAEAALQK AWNQGGDWID DATA SEQUENCE LVVAVCPPKE YDDELTFF 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 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.305 116.003 115.700 -0.004 0.000 2.327 2 S HA 0.039 4.509 4.470 0.000 0.000 0.213 2 S C 0.245 174.847 174.600 0.003 0.000 1.032 2 S CA 0.812 59.011 58.200 -0.001 0.000 0.960 2 S CB 0.566 63.764 63.200 -0.003 0.000 0.900 2 S HN 0.005 8.310 8.310 -0.008 0.000 0.469 3 E N -0.188 120.013 120.200 0.002 0.000 2.232 3 E HA 0.206 4.562 4.350 0.010 0.000 0.264 3 E C -0.723 175.882 176.600 0.009 0.000 0.973 3 E CA -0.574 55.830 56.400 0.007 0.000 0.849 3 E CB 1.351 31.055 29.700 0.007 0.000 1.198 3 E HN -0.359 7.999 8.360 -0.002 0.000 0.407 4 G N -0.671 108.140 108.800 0.019 0.000 3.100 4 G HA2 0.126 4.094 3.960 0.013 0.000 0.174 4 G HA3 0.126 4.103 3.960 0.029 0.000 0.174 4 G C -1.995 172.929 174.900 0.040 0.000 1.136 4 G CA -0.038 45.077 45.100 0.024 0.000 0.881 4 G HN 0.040 8.344 8.290 0.024 0.000 0.616 5 A N 0.533 123.392 122.820 0.064 0.000 2.362 5 A HA 0.006 4.362 4.320 0.061 0.000 0.276 5 A C -1.481 176.197 177.584 0.156 0.000 1.153 5 A CA 0.313 52.408 52.037 0.096 0.000 0.813 5 A CB 0.215 19.281 19.000 0.111 0.000 1.081 5 A HN 0.088 8.277 8.150 0.065 0.000 0.507 6 A N 2.797 125.706 122.820 0.148 0.000 2.881 6 A HA 0.198 4.701 4.320 0.305 0.000 0.265 6 A C -1.575 176.093 177.584 0.141 0.000 1.297 6 A CA 0.541 52.686 52.037 0.180 0.000 0.989 6 A CB 0.676 19.734 19.000 0.096 0.000 1.421 6 A HN 0.162 8.370 8.150 0.097 0.000 0.688 7 T N 1.202 115.852 114.554 0.160 0.000 3.676 7 T HA -0.018 4.388 4.350 0.092 0.000 0.305 7 T C 0.503 175.210 174.700 0.012 0.000 0.871 7 T CA 1.068 63.214 62.100 0.076 0.000 1.057 7 T CB -0.022 68.864 68.868 0.029 0.000 1.136 7 T HN -0.394 7.978 8.240 0.221 0.000 0.560 8 M N 0.382 119.908 119.600 -0.125 0.000 2.143 8 M HA -0.270 4.099 4.480 -0.185 0.000 0.258 8 M C 0.107 176.224 176.300 -0.305 0.000 1.071 8 M CA 2.284 57.401 55.300 -0.305 0.000 1.088 8 M CB 0.100 32.365 32.600 -0.558 0.000 1.360 8 M HN -0.170 8.049 8.290 -0.118 0.000 0.404 9 F N -4.719 115.227 119.950 -0.006 0.000 2.373 9 F HA -0.100 4.425 4.527 -0.003 0.000 0.302 9 F C -0.137 175.663 175.800 0.000 0.000 1.247 9 F CA -0.586 57.412 58.000 -0.003 0.000 1.169 9 F CB 0.135 39.134 39.000 -0.003 0.000 1.309 9 F HN -0.677 7.572 8.300 -0.070 0.009 0.537 10 S N -1.052 114.777 115.700 0.215 0.000 2.672 10 S HA 0.296 4.819 4.470 0.088 0.000 0.276 10 S C -0.628 174.030 174.600 0.095 0.000 1.207 10 S CA -2.007 56.261 58.200 0.114 0.000 1.002 10 S CB 0.812 64.062 63.200 0.083 0.000 0.998 10 S HN -0.114 8.350 8.310 0.257 0.000 0.542 11 P HA 0.169 4.616 4.420 0.045 0.000 0.225 11 P C 0.274 177.591 177.300 0.029 0.000 1.156 11 P CA 1.726 64.851 63.100 0.042 0.000 0.787 11 P CB 0.554 32.273 31.700 0.031 0.000 0.802 12 E N -4.857 115.362 120.200 0.031 0.000 2.465 12 E HA -0.018 4.341 4.350 0.014 0.000 0.195 12 E C 0.561 177.172 176.600 0.020 0.000 1.028 12 E CA -0.184 56.228 56.400 0.021 0.000 0.899 12 E CB -0.582 29.131 29.700 0.020 0.000 1.032 12 E HN 0.202 8.557 8.360 0.039 0.029 0.468 13 Q N -2.454 117.362 119.800 0.027 0.000 2.511 13 Q HA 0.021 4.368 4.340 0.012 0.000 0.236 13 Q C 1.280 177.258 176.000 -0.036 0.000 0.893 13 Q CA 1.069 56.881 55.803 0.016 0.000 0.947 13 Q CB 1.659 30.437 28.738 0.067 0.000 1.110 13 Q HN -0.420 7.686 8.270 0.040 0.188 0.591 14 I N -8.243 112.303 120.570 -0.040 0.000 2.206 14 I HA -0.125 3.945 4.170 -0.167 0.000 0.239 14 I C -0.196 175.888 176.117 -0.057 0.000 1.078 14 I CA 1.175 62.418 61.300 -0.094 0.000 1.367 14 I CB 0.819 38.770 38.000 -0.082 0.000 1.078 14 I HN -0.717 7.497 8.210 0.007 0.000 0.413 15 A N 1.296 124.101 122.820 -0.025 0.000 2.360 15 A HA -0.279 4.037 4.320 -0.008 0.000 0.289 15 A C 0.661 178.231 177.584 -0.022 0.000 1.437 15 A CA 0.382 52.408 52.037 -0.018 0.000 0.734 15 A CB -1.047 17.942 19.000 -0.018 0.000 1.145 15 A HN -0.524 7.620 8.150 -0.010 0.000 0.374 16 G N -3.630 105.160 108.800 -0.017 0.000 2.402 16 G HA2 -0.510 3.443 3.960 -0.012 0.000 0.300 16 G HA3 -0.510 3.443 3.960 -0.012 0.000 0.300 16 G C -0.538 174.346 174.900 -0.027 0.000 0.987 16 G CA 0.790 45.880 45.100 -0.017 0.000 0.881 16 G HN 0.245 8.529 8.290 -0.010 0.000 0.512 17 K N -1.753 118.621 120.400 -0.044 0.000 2.188 17 K HA -0.134 4.158 4.320 -0.047 0.000 0.246 17 K C -0.536 176.034 176.600 -0.050 0.000 1.026 17 K CA 0.894 57.146 56.287 -0.058 0.000 0.871 17 K CB 0.836 33.278 32.500 -0.097 0.000 1.042 17 K HN -0.402 7.705 8.250 -0.051 0.113 0.509 18 D N 1.715 122.086 120.400 -0.049 0.000 2.458 18 D HA 0.176 4.799 4.640 -0.028 0.000 0.258 18 D C -1.510 174.766 176.300 -0.040 0.000 1.134 18 D CA -0.462 53.517 54.000 -0.034 0.000 0.915 18 D CB -0.054 40.732 40.800 -0.023 0.000 1.028 18 D HN 0.208 8.546 8.370 -0.053 0.000 0.508 19 V N 1.369 121.256 119.914 -0.046 0.000 2.769 19 V HA 0.154 4.248 4.120 -0.042 0.000 0.312 19 V C -1.644 174.446 176.094 -0.007 0.000 1.058 19 V CA -1.945 60.328 62.300 -0.044 0.000 0.952 19 V CB 2.498 34.262 31.823 -0.097 0.000 1.019 19 V HN -0.095 8.069 8.190 -0.043 0.000 0.445 20 R N 3.431 123.936 120.500 0.008 0.000 2.905 20 R HA 0.361 4.715 4.340 0.022 0.000 0.260 20 R C -1.881 174.441 176.300 0.037 0.000 1.086 20 R CA -2.733 53.382 56.100 0.024 0.000 0.978 20 R CB 2.837 33.154 30.300 0.029 0.000 1.215 20 R HN -0.384 7.890 8.270 0.006 0.000 0.480 21 L N 2.142 123.388 121.223 0.037 0.000 2.366 21 L HA 0.379 4.866 4.340 0.040 -0.123 0.266 21 L C -1.157 175.732 176.870 0.032 0.000 1.010 21 L CA -0.467 54.394 54.840 0.035 0.000 0.879 21 L CB 0.177 42.254 42.059 0.030 0.000 1.228 21 L HN 0.209 8.459 8.230 0.034 0.000 0.439 22 L N 6.222 127.463 121.223 0.030 0.000 2.350 22 L HA 0.174 4.564 4.340 0.084 0.000 0.275 22 L C -1.735 175.088 176.870 -0.077 0.000 1.099 22 L CA -0.560 54.291 54.840 0.018 0.000 0.808 22 L CB 1.055 43.144 42.059 0.049 0.000 1.149 22 L HN 0.059 8.306 8.230 0.028 0.000 0.442 23 R N 3.580 124.021 120.500 -0.098 0.000 2.360 23 R HA 0.449 4.920 4.340 -0.066 -0.171 0.318 23 R C -0.853 175.335 176.300 -0.187 0.000 0.950 23 R CA -0.778 55.267 56.100 -0.092 0.000 0.837 23 R CB 1.525 31.799 30.300 -0.045 0.000 1.165 23 R HN 0.215 8.498 8.270 0.021 0.000 0.458 24 I N 6.712 127.204 120.570 -0.130 0.000 2.460 24 I HA 0.188 4.335 4.170 -0.038 0.000 0.298 24 I C -1.204 174.993 176.117 0.134 0.000 0.989 24 I CA -1.172 60.119 61.300 -0.015 0.000 1.173 24 I CB 3.496 41.535 38.000 0.065 0.000 1.338 24 I HN 1.101 9.174 8.210 -0.050 0.107 0.456 25 K N 6.153 126.676 120.400 0.204 0.000 2.298 25 K HA -0.063 4.472 4.320 0.213 -0.087 0.280 25 K C 0.253 176.794 176.600 -0.098 0.000 1.032 25 K CA 0.722 57.098 56.287 0.148 0.000 0.958 25 K CB 0.666 33.292 32.500 0.210 0.000 0.978 25 K HN 0.490 8.895 8.250 0.258 0.000 0.472 26 K N 7.196 127.321 120.400 -0.459 0.000 2.737 26 K HA -0.005 3.021 4.320 -2.157 0.000 0.251 26 K C -1.423 175.003 176.600 -0.291 0.000 1.280 26 K CA 0.088 55.768 56.287 -1.012 0.000 1.219 26 K CB -0.873 30.945 32.500 -1.137 0.000 1.587 26 K HN 0.951 8.833 8.250 -0.375 0.143 0.279 27 E N 0.368 120.651 120.200 0.138 0.000 2.246 27 E HA 0.106 4.537 4.350 0.135 0.000 0.266 27 E C -0.706 176.088 176.600 0.323 0.000 0.880 27 E CA -0.600 55.917 56.400 0.194 0.000 0.762 27 E CB 2.228 31.992 29.700 0.107 0.000 1.180 27 E HN -0.398 8.077 8.360 0.302 0.067 0.416 28 G N 5.410 114.368 108.800 0.264 0.000 2.165 28 G HA2 -0.372 3.672 3.960 0.140 0.000 0.226 28 G HA3 -0.372 3.687 3.960 0.164 0.000 0.226 28 G C -1.405 173.603 174.900 0.181 0.000 1.035 28 G CA 0.000 45.217 45.100 0.194 0.000 0.744 28 G HN 0.360 8.782 8.290 0.221 0.000 0.501 29 S N -3.780 112.107 115.700 0.312 0.000 3.654 29 S HA -0.394 4.270 4.470 0.323 0.000 0.640 29 S C -0.748 173.406 174.600 -0.744 0.000 2.223 29 S CA 1.461 59.683 58.200 0.037 0.000 2.391 29 S CB -0.594 62.559 63.200 -0.079 0.000 0.328 29 S HN -0.424 8.162 8.310 0.460 0.000 1.790 30 L N 2.071 122.437 121.223 -1.428 0.000 2.194 30 L HA 0.093 2.885 4.340 -2.579 0.000 0.197 30 L C -0.870 175.556 176.870 -0.741 0.000 1.106 30 L CA 1.402 55.203 54.840 -1.733 0.000 0.785 30 L CB 0.841 41.995 42.059 -1.508 0.000 0.960 30 L HN 0.424 8.058 8.230 -0.994 0.000 0.465 31 D N -3.827 116.257 120.400 -0.527 0.000 3.620 31 D HA -0.322 4.048 4.640 -0.451 0.000 0.237 31 D C -1.355 174.666 176.300 -0.465 0.000 1.111 31 D CA 1.535 55.290 54.000 -0.409 0.000 1.070 31 D CB -0.251 40.482 40.800 -0.111 0.000 0.891 31 D HN 0.109 8.166 8.370 -0.521 0.000 0.412 32 L N -0.704 120.211 121.223 -0.513 0.000 2.466 32 L HA 0.284 4.428 4.340 -0.328 0.000 0.258 32 L C -2.054 174.599 176.870 -0.363 0.000 0.973 32 L CA -1.176 53.442 54.840 -0.369 0.000 0.826 32 L CB 3.749 45.671 42.059 -0.227 0.000 1.372 32 L HN -0.379 7.553 8.230 -0.498 0.000 0.409 33 A N 3.343 126.016 122.820 -0.246 0.000 2.350 33 A HA 0.534 4.744 4.320 -0.183 0.000 0.324 33 A C -1.941 175.603 177.584 -0.068 0.000 1.118 33 A CA -1.775 50.168 52.037 -0.156 0.000 0.783 33 A CB 3.006 21.952 19.000 -0.090 0.000 1.236 33 A HN 0.239 8.288 8.150 -0.169 0.000 0.457 34 L N 0.761 121.957 121.223 -0.046 0.000 2.333 34 L HA 0.569 5.091 4.340 -0.007 -0.187 0.263 34 L C -0.895 175.975 176.870 0.000 0.000 1.014 34 L CA -1.253 53.579 54.840 -0.013 0.000 0.820 34 L CB 4.140 46.196 42.059 -0.005 0.000 1.352 34 L HN -0.108 8.272 8.230 -0.053 -0.181 0.421 35 E N -1.950 118.258 120.200 0.013 0.000 2.363 35 E HA 0.275 4.633 4.350 0.013 0.000 0.281 35 E C -1.670 174.944 176.600 0.024 0.000 0.953 35 E CA -1.371 55.039 56.400 0.016 0.000 0.778 35 E CB 3.463 33.173 29.700 0.016 0.000 1.220 35 E HN 0.295 8.665 8.360 0.017 0.000 0.431 36 G N 2.691 111.507 108.800 0.025 0.000 2.358 36 G HA2 -0.302 3.676 3.960 0.030 0.000 0.198 36 G HA3 -0.302 3.828 3.960 0.035 -0.148 0.198 36 G C -0.964 173.958 174.900 0.037 0.000 1.220 36 G CA -0.735 44.384 45.100 0.032 0.000 1.187 36 G HN 0.103 8.406 8.290 0.021 0.000 0.544 37 G N -0.153 108.675 108.800 0.046 0.000 2.641 37 G HA2 -0.426 3.572 3.960 0.063 0.000 0.254 37 G HA3 -0.426 3.573 3.960 0.065 0.000 0.254 37 G C -0.027 174.898 174.900 0.043 0.000 1.315 37 G CA -0.258 44.876 45.100 0.055 0.000 0.907 37 G HN 0.052 8.354 8.290 0.046 0.016 0.572 38 V N -0.900 119.038 119.914 0.040 0.000 0.757 38 V HA -0.417 3.715 4.120 0.020 0.000 0.093 38 V C 0.071 176.182 176.094 0.028 0.000 0.851 38 V CA 2.160 64.475 62.300 0.024 0.000 3.053 38 V CB 0.163 31.992 31.823 0.011 0.000 0.311 38 V HN -0.187 8.032 8.190 0.049 0.000 0.092 39 D N 3.676 124.089 120.400 0.023 0.000 3.085 39 D HA 0.131 4.791 4.640 0.033 0.000 0.243 39 D C -0.719 175.600 176.300 0.032 0.000 1.232 39 D CA 0.472 54.489 54.000 0.029 0.000 0.913 39 D CB -0.862 39.953 40.800 0.025 0.000 1.108 39 D HN 0.049 8.429 8.370 0.016 0.000 0.468 40 S N 0.321 116.041 115.700 0.033 0.000 2.707 40 S HA 0.422 4.909 4.470 0.028 0.000 0.276 40 S C -0.759 173.868 174.600 0.044 0.000 1.179 40 S CA -2.090 56.130 58.200 0.033 0.000 0.992 40 S CB 1.995 65.212 63.200 0.029 0.000 1.030 40 S HN -0.276 7.970 8.310 0.034 0.085 0.554 41 P HA 0.134 4.599 4.420 0.076 0.000 0.237 41 P C -0.623 176.714 177.300 0.061 0.000 1.178 41 P CA 0.869 64.007 63.100 0.064 0.000 0.766 41 P CB 0.276 32.014 31.700 0.063 0.000 0.876 42 V N -2.582 117.361 119.914 0.048 0.000 2.341 42 V HA -0.060 4.090 4.120 0.049 0.000 0.240 42 V C 0.850 176.971 176.094 0.044 0.000 1.035 42 V CA 2.206 64.533 62.300 0.046 0.000 1.033 42 V CB 1.019 32.866 31.823 0.039 0.000 0.678 42 V HN -0.160 7.993 8.190 0.043 0.063 0.464 43 G N -1.768 107.058 108.800 0.044 0.000 2.132 43 G HA2 -0.330 3.658 3.960 0.045 0.000 0.234 43 G HA3 -0.330 3.656 3.960 0.043 0.000 0.234 43 G C -1.398 173.529 174.900 0.045 0.000 0.989 43 G CA 0.383 45.510 45.100 0.044 0.000 0.676 43 G HN -0.306 8.010 8.290 0.043 0.000 0.522 44 K N -6.458 113.969 120.400 0.046 0.000 2.614 44 K HA 0.302 4.656 4.320 0.057 0.000 0.293 44 K C -2.413 174.216 176.600 0.049 0.000 1.045 44 K CA -2.057 54.259 56.287 0.048 0.000 0.880 44 K CB 2.573 35.094 32.500 0.035 0.000 1.552 44 K HN -0.776 7.512 8.250 0.044 -0.011 0.404 45 V N 0.875 120.819 119.914 0.050 0.000 2.350 45 V HA 0.166 4.315 4.120 0.048 0.000 0.276 45 V C -1.659 174.456 176.094 0.035 0.000 1.028 45 V CA -0.056 62.272 62.300 0.048 0.000 0.860 45 V CB 0.259 32.118 31.823 0.059 0.000 0.990 45 V HN 0.321 8.541 8.190 0.050 0.000 0.453 46 V N 3.270 123.202 119.914 0.031 0.000 2.709 46 V HA 0.580 4.821 4.120 0.025 -0.106 0.308 46 V C -1.211 174.896 176.094 0.022 0.000 1.062 46 V CA -3.015 59.301 62.300 0.026 0.000 0.901 46 V CB 3.280 35.119 31.823 0.027 0.000 1.003 46 V HN 0.052 8.261 8.190 0.031 0.000 0.425 47 V N 6.649 126.576 119.914 0.021 0.000 2.475 47 V HA -0.236 3.998 4.120 0.007 -0.110 0.292 47 V C 0.783 176.889 176.094 0.020 0.000 1.003 47 V CA 1.204 63.514 62.300 0.016 0.000 1.120 47 V CB -0.273 31.562 31.823 0.020 0.000 0.937 47 V HN 0.426 8.630 8.190 0.023 0.000 0.476 48 S N 9.612 125.320 115.700 0.013 0.000 2.355 48 S HA -0.164 4.510 4.470 0.024 -0.190 0.222 48 S C -0.755 173.868 174.600 0.039 0.000 1.031 48 S CA 1.997 60.211 58.200 0.022 0.000 0.993 48 S CB 0.732 63.941 63.200 0.016 0.000 0.859 48 S HN 0.586 8.776 8.310 0.001 0.120 0.453 49 A N -3.323 119.525 122.820 0.047 0.000 2.594 49 A HA 0.173 4.534 4.320 0.069 0.000 0.296 49 A C -3.019 174.625 177.584 0.100 0.000 1.056 49 A CA -0.245 51.844 52.037 0.086 0.000 0.693 49 A CB 2.194 21.273 19.000 0.132 0.000 1.278 49 A HN -0.745 7.418 8.150 0.022 0.000 0.408 50 V N 3.119 123.100 119.914 0.112 0.000 2.259 50 V HA 0.105 4.270 4.120 0.074 0.000 0.267 50 V C -1.359 174.849 176.094 0.191 0.000 1.051 50 V CA -0.864 61.503 62.300 0.112 0.000 0.830 50 V CB -0.063 31.807 31.823 0.078 0.000 1.080 50 V HN 0.270 8.518 8.190 0.097 0.000 0.467 51 Y N 7.066 127.348 120.300 -0.030 0.000 2.887 51 Y HA -0.321 4.214 4.550 -0.024 0.000 0.350 51 Y C 0.912 176.800 175.900 -0.021 0.000 1.294 51 Y CA -0.207 57.874 58.100 -0.032 0.000 1.622 51 Y CB 0.144 38.571 38.460 -0.055 0.000 1.201 51 Y HN 0.125 8.612 8.280 0.344 0.000 0.546 52 E N 2.900 123.127 120.200 0.044 0.000 2.265 52 E HA -0.266 4.112 4.350 0.047 0.000 0.196 52 E C 0.858 177.475 176.600 0.028 0.000 0.996 52 E CA 1.652 58.067 56.400 0.025 0.000 0.832 52 E CB 0.132 29.824 29.700 -0.013 0.000 0.756 52 E HN 0.335 8.676 8.360 -0.032 0.000 0.491 53 G N 0.070 108.884 108.800 0.023 0.000 4.178 53 G HA2 0.076 4.052 3.960 0.028 0.000 0.287 53 G HA3 0.076 4.038 3.960 0.004 0.000 0.287 53 G C -1.655 173.292 174.900 0.078 0.000 1.293 53 G CA -0.565 44.554 45.100 0.033 0.000 1.393 53 G HN 0.067 8.319 8.290 -0.003 0.037 0.623 54 G N -1.005 107.839 108.800 0.074 0.000 2.721 54 G HA2 0.200 4.167 3.960 0.013 0.000 0.296 54 G HA3 0.200 4.266 3.960 0.006 -0.102 0.296 54 G C -1.919 173.005 174.900 0.040 0.000 1.383 54 G CA -0.169 44.949 45.100 0.030 0.000 0.788 54 G HN -0.944 7.330 8.290 0.072 0.060 0.500 55 A N -1.121 121.697 122.820 -0.003 0.000 2.119 55 A HA 0.093 4.528 4.320 0.191 0.000 0.216 55 A C 1.125 178.799 177.584 0.150 0.000 1.152 55 A CA 1.956 54.086 52.037 0.154 0.000 0.708 55 A CB 0.239 19.490 19.000 0.420 0.000 0.805 55 A HN -0.006 8.050 8.150 -0.157 0.000 0.460 56 A N -0.368 122.466 122.820 0.024 0.000 1.845 56 A HA -0.434 3.944 4.320 0.096 0.000 0.215 56 A C 1.205 178.864 177.584 0.124 0.000 1.195 56 A CA 3.448 55.521 52.037 0.060 0.000 0.616 56 A CB -0.971 18.018 19.000 -0.019 0.000 0.832 56 A HN -0.643 7.427 8.150 -0.079 0.033 0.443 57 E N -1.257 119.002 120.200 0.098 0.000 2.038 57 E HA -0.382 4.024 4.350 0.095 0.000 0.195 57 E C 1.767 178.433 176.600 0.110 0.000 1.000 57 E CA 2.476 58.934 56.400 0.096 0.000 0.803 57 E CB -0.265 29.480 29.700 0.076 0.000 0.750 57 E HN -0.463 7.944 8.360 0.079 0.000 0.448 58 R N -3.255 117.317 120.500 0.120 0.000 2.159 58 R HA -0.443 3.951 4.340 0.089 0.000 0.249 58 R C 2.405 178.788 176.300 0.138 0.000 1.136 58 R CA 2.908 59.082 56.100 0.123 0.000 0.951 58 R CB -0.149 30.242 30.300 0.151 0.000 0.876 58 R HN -0.789 7.550 8.270 0.114 0.000 0.440 59 H N -0.988 118.137 119.070 0.092 0.000 2.253 59 H HA -0.260 4.345 4.556 0.083 0.000 0.296 59 H C 1.069 176.433 175.328 0.061 0.000 1.067 59 H CA 2.144 58.243 56.048 0.085 0.000 1.245 59 H CB 1.106 30.931 29.762 0.105 0.000 1.364 59 H HN -0.728 7.744 8.280 0.302 -0.011 0.494 60 G N -1.899 106.974 108.800 0.122 0.000 2.499 60 G HA2 -0.241 3.764 3.960 0.075 0.000 0.232 60 G HA3 -0.241 3.708 3.960 -0.018 0.000 0.232 60 G C -0.397 174.536 174.900 0.054 0.000 1.251 60 G CA -0.404 44.722 45.100 0.044 0.000 0.917 60 G HN -0.369 8.068 8.290 0.245 0.000 0.580 61 G N 0.462 109.259 108.800 -0.004 0.000 5.306 61 G HA2 -0.395 3.561 3.960 -0.007 0.000 0.318 61 G HA3 -0.395 3.579 3.960 0.023 0.000 0.318 61 G C -0.148 174.785 174.900 0.056 0.000 1.413 61 G CA 0.732 45.842 45.100 0.017 0.000 0.981 61 G HN 0.007 8.285 8.290 -0.020 0.000 0.788 62 V N 0.901 120.874 119.914 0.098 0.000 2.904 62 V HA 0.265 4.420 4.120 0.058 0.000 0.305 62 V C -1.316 174.821 176.094 0.072 0.000 1.067 62 V CA -0.691 61.656 62.300 0.079 0.000 1.044 62 V CB 1.156 33.030 31.823 0.084 0.000 1.050 62 V HN -0.328 7.934 8.190 0.156 0.022 0.475 63 V N -3.377 116.569 119.914 0.054 0.000 3.165 63 V HA 0.428 4.582 4.120 0.057 0.000 0.309 63 V C -1.883 174.236 176.094 0.043 0.000 1.267 63 V CA -2.760 59.570 62.300 0.049 0.000 1.067 63 V CB 3.233 35.081 31.823 0.042 0.000 1.082 63 V HN -0.501 7.838 8.190 0.047 -0.121 0.451 64 K N 0.258 120.683 120.400 0.041 0.000 2.542 64 K HA -0.507 3.965 4.320 0.035 -0.131 0.276 64 K C 0.748 177.367 176.600 0.033 0.000 0.963 64 K CA 2.114 58.423 56.287 0.037 0.000 0.975 64 K CB -0.219 32.304 32.500 0.038 0.000 0.901 64 K HN 0.114 8.390 8.250 0.044 0.000 0.506 65 G N 4.189 113.008 108.800 0.031 0.000 2.175 65 G HA2 -0.330 3.648 3.960 0.030 0.000 0.244 65 G HA3 -0.330 3.648 3.960 0.031 0.000 0.244 65 G C -0.023 174.893 174.900 0.027 0.000 0.982 65 G CA -0.223 44.895 45.100 0.030 0.000 0.641 65 G HN 0.170 8.477 8.290 0.029 0.000 0.527 66 D N 0.948 121.365 120.400 0.027 0.000 2.349 66 D HA -0.168 4.486 4.640 0.023 0.000 0.239 66 D C -0.854 175.457 176.300 0.019 0.000 1.315 66 D CA 0.656 54.670 54.000 0.024 0.000 0.937 66 D CB 0.658 41.476 40.800 0.029 0.000 1.133 66 D HN -0.626 7.698 8.370 0.030 0.064 0.489 67 E N -0.170 120.037 120.200 0.011 0.000 2.916 67 E HA 0.346 4.702 4.350 0.010 0.000 0.217 67 E C -0.934 175.668 176.600 0.004 0.000 1.100 67 E CA -1.900 54.502 56.400 0.003 0.000 0.891 67 E CB 0.303 29.994 29.700 -0.014 0.000 1.311 67 E HN -0.223 8.143 8.360 0.010 0.000 0.421 68 I N 2.559 123.140 120.570 0.019 0.000 2.692 68 I HA -0.332 3.856 4.170 0.030 0.000 0.284 68 I C -0.677 175.463 176.117 0.038 0.000 1.159 68 I CA 1.539 62.856 61.300 0.029 0.000 1.423 68 I CB -0.270 37.748 38.000 0.031 0.000 1.380 68 I HN 0.669 8.893 8.210 0.022 0.000 0.580 69 M N 4.086 123.724 119.600 0.065 0.000 2.069 69 M HA 0.108 4.647 4.480 0.098 0.000 0.208 69 M C -1.817 174.578 176.300 0.157 0.000 1.459 69 M CA 1.411 56.787 55.300 0.126 0.000 0.992 69 M CB 3.443 36.114 32.600 0.117 0.000 1.566 69 M HN 0.155 8.488 8.290 0.071 0.000 0.571 70 A N -1.758 121.155 122.820 0.156 0.000 2.386 70 A HA 0.796 5.254 4.320 -0.026 -0.153 0.311 70 A C -2.258 175.337 177.584 0.019 0.000 1.068 70 A CA -2.227 49.847 52.037 0.061 0.000 0.743 70 A CB 3.433 22.488 19.000 0.093 0.000 1.258 70 A HN 0.210 8.457 8.150 0.161 0.000 0.429 71 I N 1.668 122.216 120.570 -0.036 0.000 2.411 71 I HA 0.023 4.203 4.170 0.017 0.000 0.284 71 I C -0.303 175.806 176.117 -0.012 0.000 1.012 71 I CA -0.562 60.731 61.300 -0.011 0.000 1.119 71 I CB 1.572 39.564 38.000 -0.014 0.000 1.261 71 I HN -0.159 7.952 8.210 -0.091 0.045 0.448 72 N N 6.661 125.368 118.700 0.012 0.000 2.713 72 N HA -0.345 4.558 4.740 0.025 -0.149 0.251 72 N C -0.395 175.108 175.510 -0.011 0.000 1.117 72 N CA 1.002 54.059 53.050 0.013 0.000 0.770 72 N CB -0.537 37.962 38.487 0.019 0.000 1.137 72 N HN 0.995 9.390 8.380 0.025 0.000 0.566 73 G N -5.601 103.181 108.800 -0.031 0.000 2.392 73 G HA2 -0.363 3.551 3.960 -0.077 0.000 0.215 73 G HA3 -0.363 3.565 3.960 -0.053 0.000 0.215 73 G C -2.034 172.805 174.900 -0.101 0.000 1.097 73 G CA 0.023 45.084 45.100 -0.065 0.000 0.840 73 G HN 0.152 8.379 8.290 -0.024 0.049 0.492 74 K N -0.765 119.559 120.400 -0.126 0.000 2.656 74 K HA 0.194 4.410 4.320 -0.174 0.000 0.241 74 K C -0.696 175.742 176.600 -0.270 0.000 0.967 74 K CA -2.134 54.038 56.287 -0.192 0.000 0.946 74 K CB 1.496 33.885 32.500 -0.185 0.000 1.164 74 K HN -0.410 7.818 8.250 -0.103 -0.039 0.459 75 I N 7.479 127.893 120.570 -0.260 0.000 2.845 75 I HA -0.259 3.936 4.170 -0.142 -0.110 0.290 75 I C -0.403 175.515 176.117 -0.332 0.000 1.202 75 I CA 1.644 62.814 61.300 -0.218 0.000 1.406 75 I CB -0.295 37.596 38.000 -0.181 0.000 1.383 75 I HN 0.651 8.720 8.210 -0.234 0.000 0.549 76 V N 0.821 120.604 119.914 -0.219 0.000 3.070 76 V HA 0.460 4.286 4.120 -0.491 0.000 0.345 76 V C 0.993 177.129 176.094 0.070 0.000 1.403 76 V CA -2.014 60.147 62.300 -0.232 0.000 1.155 76 V CB -0.136 31.537 31.823 -0.250 0.000 1.140 76 V HN 1.125 9.156 8.190 -0.064 0.121 0.505 77 T N -1.703 112.910 114.554 0.097 0.000 2.929 77 T HA -0.268 4.147 4.350 0.110 0.000 0.271 77 T C -0.052 174.728 174.700 0.132 0.000 1.085 77 T CA 2.870 65.045 62.100 0.126 0.000 1.125 77 T CB -0.033 68.931 68.868 0.159 0.000 0.874 77 T HN -0.231 7.999 8.240 0.082 0.058 0.494 78 D N -2.083 118.422 120.400 0.176 0.000 2.650 78 D HA 0.233 4.949 4.640 0.125 0.000 0.265 78 D C -1.604 174.839 176.300 0.240 0.000 1.339 78 D CA -0.792 53.310 54.000 0.170 0.000 0.816 78 D CB 0.154 41.036 40.800 0.138 0.000 1.091 78 D HN 0.131 8.592 8.370 0.202 0.030 0.483 79 Y N -0.232 120.087 120.300 0.032 0.000 2.376 79 Y HA 0.089 4.651 4.550 0.021 0.000 0.325 79 Y C 0.394 176.307 175.900 0.021 0.000 1.199 79 Y CA -0.656 57.459 58.100 0.025 0.000 1.206 79 Y CB 2.419 40.895 38.460 0.027 0.000 1.229 79 Y HN -0.517 7.787 8.280 0.336 0.178 0.480 80 T N -1.446 113.105 114.554 -0.006 0.000 2.918 80 T HA 0.105 4.556 4.350 0.031 -0.083 0.283 80 T C 0.442 175.163 174.700 0.035 0.000 1.001 80 T CA -1.253 60.847 62.100 0.001 0.000 1.041 80 T CB 2.060 70.893 68.868 -0.058 0.000 1.028 80 T HN -0.094 8.172 8.240 -0.208 -0.150 0.511 81 L N 2.954 124.195 121.223 0.030 0.000 1.997 81 L HA -0.556 3.812 4.340 0.047 0.000 0.227 81 L C 1.907 178.794 176.870 0.027 0.000 1.087 81 L CA 4.914 59.773 54.840 0.031 0.000 0.797 81 L CB -0.702 41.366 42.059 0.015 0.000 0.902 81 L HN 0.893 9.136 8.230 0.022 0.000 0.441 82 A N -3.790 119.031 122.820 0.002 0.000 1.852 82 A HA -0.437 3.882 4.320 -0.001 0.000 0.217 82 A C 2.098 179.687 177.584 0.007 0.000 1.215 82 A CA 3.216 55.250 52.037 -0.005 0.000 0.641 82 A CB -1.052 17.934 19.000 -0.024 0.000 0.838 82 A HN 0.242 8.387 8.150 -0.007 0.000 0.450 83 E N -0.933 119.244 120.200 -0.038 0.000 2.072 83 E HA -0.534 3.771 4.350 -0.074 0.000 0.218 83 E C 2.197 178.912 176.600 0.191 0.000 1.051 83 E CA 2.989 59.349 56.400 -0.067 0.000 0.880 83 E CB -0.263 29.153 29.700 -0.472 0.000 0.783 83 E HN -0.408 7.906 8.360 -0.076 0.000 0.473 84 A N -0.495 122.522 122.820 0.328 0.000 1.842 84 A HA -0.517 4.040 4.320 0.396 0.000 0.217 84 A C 1.988 179.657 177.584 0.142 0.000 1.206 84 A CA 3.534 55.756 52.037 0.309 0.000 0.630 84 A CB -1.051 18.084 19.000 0.226 0.000 0.839 84 A HN 0.455 8.662 8.150 0.262 0.099 0.447 85 E N -1.127 119.122 120.200 0.083 0.000 2.082 85 E HA -0.534 3.825 4.350 0.014 0.000 0.215 85 E C 2.394 179.014 176.600 0.034 0.000 1.048 85 E CA 3.241 59.659 56.400 0.031 0.000 0.869 85 E CB -0.104 29.599 29.700 0.005 0.000 0.773 85 E HN 0.413 8.717 8.360 0.080 0.104 0.466 86 A N -1.229 121.616 122.820 0.043 0.000 1.851 86 A HA -0.333 4.001 4.320 0.024 0.000 0.216 86 A C 1.928 179.553 177.584 0.069 0.000 1.195 86 A CA 2.953 55.016 52.037 0.042 0.000 0.622 86 A CB -0.818 18.202 19.000 0.033 0.000 0.831 86 A HN 0.605 8.653 8.150 0.042 0.127 0.444 87 A N -0.495 122.393 122.820 0.114 0.000 1.863 87 A HA -0.448 3.945 4.320 0.122 0.000 0.218 87 A C 1.593 179.232 177.584 0.090 0.000 1.233 87 A CA 3.244 55.360 52.037 0.131 0.000 0.655 87 A CB -0.749 18.384 19.000 0.220 0.000 0.839 87 A HN 0.567 8.674 8.150 0.141 0.128 0.454 88 L N -1.469 119.802 121.223 0.080 0.000 2.010 88 L HA -0.481 3.908 4.340 0.081 0.000 0.219 88 L C 2.032 178.964 176.870 0.104 0.000 1.077 88 L CA 2.924 57.812 54.840 0.079 0.000 0.773 88 L CB -0.879 41.212 42.059 0.054 0.000 0.892 88 L HN 0.147 8.327 8.230 0.085 0.101 0.436 89 Q N -2.104 117.739 119.800 0.071 0.000 2.014 89 Q HA -0.479 3.906 4.340 0.076 0.000 0.207 89 Q C 2.430 178.499 176.000 0.115 0.000 0.993 89 Q CA 3.428 59.275 55.803 0.074 0.000 0.850 89 Q CB -0.451 28.303 28.738 0.027 0.000 0.916 89 Q HN -0.233 8.011 8.270 0.048 0.055 0.417 90 K N -0.971 119.480 120.400 0.084 0.000 2.071 90 K HA -0.484 3.874 4.320 0.064 0.000 0.217 90 K C 1.966 178.616 176.600 0.083 0.000 1.054 90 K CA 3.234 59.565 56.287 0.073 0.000 0.937 90 K CB -0.443 32.093 32.500 0.060 0.000 0.719 90 K HN 0.350 8.537 8.250 0.071 0.106 0.454 91 A N -1.199 121.676 122.820 0.092 0.000 1.852 91 A HA -0.296 4.046 4.320 0.036 0.000 0.217 91 A C 1.874 179.514 177.584 0.094 0.000 1.215 91 A CA 3.007 55.091 52.037 0.077 0.000 0.641 91 A CB -1.078 17.976 19.000 0.089 0.000 0.838 91 A HN -0.354 7.863 8.150 0.092 -0.012 0.450 92 W N -1.194 120.095 121.300 -0.018 0.000 2.318 92 W HA -0.430 4.213 4.660 -0.029 0.000 0.313 92 W C 2.497 178.999 176.519 -0.028 0.000 1.221 92 W CA 3.365 60.696 57.345 -0.024 0.000 1.266 92 W CB -0.202 29.247 29.460 -0.020 0.000 1.150 92 W HN -0.602 7.784 8.180 0.344 0.000 0.496 93 N N -0.676 118.170 118.700 0.244 0.000 2.049 93 N HA -0.519 4.325 4.740 0.173 0.000 0.198 93 N C 1.991 177.534 175.510 0.056 0.000 1.030 93 N CA 3.494 56.627 53.050 0.138 0.000 0.870 93 N CB -0.118 38.423 38.487 0.089 0.000 1.045 93 N HN 0.363 8.758 8.380 0.245 0.132 0.434 94 Q N -2.814 116.999 119.800 0.022 0.000 2.182 94 Q HA -0.315 4.017 4.340 -0.014 0.000 0.213 94 Q C 1.402 177.363 176.000 -0.064 0.000 1.000 94 Q CA 1.777 57.564 55.803 -0.026 0.000 0.889 94 Q CB 0.340 29.052 28.738 -0.044 0.000 0.932 94 Q HN 0.352 8.464 8.270 0.041 0.183 0.415 95 G N -2.665 106.070 108.800 -0.107 0.000 2.167 95 G HA2 -0.249 3.648 3.960 -0.161 0.000 0.194 95 G HA3 -0.249 3.647 3.960 -0.108 0.000 0.194 95 G C -0.342 174.403 174.900 -0.257 0.000 1.027 95 G CA -0.510 44.495 45.100 -0.157 0.000 0.717 95 G HN 0.156 8.261 8.290 -0.115 0.115 0.501 96 G N -0.509 108.095 108.800 -0.326 0.000 2.590 96 G HA2 -0.067 3.681 3.960 -0.354 0.000 0.276 96 G HA3 -0.067 3.662 3.960 -0.384 0.000 0.276 96 G C -1.610 172.944 174.900 -0.577 0.000 1.337 96 G CA -0.521 44.334 45.100 -0.408 0.000 1.030 96 G HN -0.513 7.594 8.290 -0.305 0.000 0.534 97 D N -1.252 118.643 120.400 -0.841 0.000 2.338 97 D HA 0.082 4.260 4.640 -0.770 0.000 0.224 97 D C -0.182 175.492 176.300 -1.042 0.000 0.967 97 D CA 2.029 55.329 54.000 -1.167 0.000 0.896 97 D CB 1.198 40.760 40.800 -2.064 0.000 1.028 97 D HN 0.052 7.878 8.370 -0.906 0.000 0.493 98 W N -4.840 116.318 121.300 -0.235 0.000 3.062 98 W HA 0.569 5.233 4.660 -0.305 -0.187 0.336 98 W C -1.334 175.044 176.519 -0.235 0.000 1.224 98 W CA -1.694 55.510 57.345 -0.234 0.000 1.159 98 W CB 3.421 32.808 29.460 -0.122 0.000 1.454 98 W HN -0.719 7.009 8.180 -0.752 0.000 0.569 99 I N -0.580 120.022 120.570 0.055 0.000 2.499 99 I HA 0.298 4.497 4.170 0.049 0.000 0.288 99 I C -2.700 173.456 176.117 0.066 0.000 1.048 99 I CA -1.730 59.595 61.300 0.042 0.000 1.062 99 I CB 3.849 41.869 38.000 0.034 0.000 1.238 99 I HN 1.119 9.242 8.210 0.070 0.128 0.426 100 D N 10.106 130.542 120.400 0.059 0.000 2.396 100 D HA 0.449 5.253 4.640 0.008 -0.159 0.225 100 D C -0.991 175.327 176.300 0.030 0.000 1.121 100 D CA -0.499 53.519 54.000 0.029 0.000 0.853 100 D CB 0.539 41.354 40.800 0.026 0.000 1.043 100 D HN -0.162 8.432 8.370 0.064 -0.186 0.500 101 L N 4.010 125.244 121.223 0.018 0.000 2.275 101 L HA 0.117 4.480 4.340 0.038 0.000 0.288 101 L C -1.374 175.517 176.870 0.035 0.000 1.046 101 L CA -0.504 54.353 54.840 0.029 0.000 0.805 101 L CB 1.239 43.313 42.059 0.025 0.000 1.193 101 L HN 0.816 9.040 8.230 -0.010 0.000 0.426 102 V N 5.765 125.712 119.914 0.054 0.000 2.304 102 V HA 0.189 4.489 4.120 0.070 -0.138 0.269 102 V C -1.597 174.543 176.094 0.076 0.000 1.036 102 V CA -0.392 61.959 62.300 0.084 0.000 0.840 102 V CB 0.709 32.617 31.823 0.141 0.000 1.036 102 V HN 0.499 8.626 8.190 0.053 0.094 0.466 103 V N 7.714 127.655 119.914 0.045 0.000 2.789 103 V HA 0.603 4.842 4.120 0.019 -0.107 0.311 103 V C -2.097 173.996 176.094 -0.001 0.000 1.073 103 V CA -3.043 59.270 62.300 0.022 0.000 0.921 103 V CB 4.146 35.985 31.823 0.027 0.000 1.009 103 V HN -0.220 7.995 8.190 0.041 0.000 0.426 104 A N 7.461 130.261 122.820 -0.032 0.000 2.327 104 A HA 0.040 4.329 4.320 -0.052 0.000 0.255 104 A C -1.045 176.529 177.584 -0.017 0.000 1.099 104 A CA -0.384 51.625 52.037 -0.047 0.000 0.801 104 A CB 0.698 19.649 19.000 -0.081 0.000 1.062 104 A HN 0.766 8.806 8.150 -0.039 0.086 0.496 105 V N -1.156 118.748 119.914 -0.017 0.000 2.743 105 V HA 0.011 4.135 4.120 0.007 0.000 0.301 105 V C -0.410 175.682 176.094 -0.003 0.000 1.057 105 V CA 0.188 62.487 62.300 -0.003 0.000 1.006 105 V CB 0.625 32.447 31.823 -0.001 0.000 1.024 105 V HN -0.275 7.899 8.190 -0.028 0.000 0.473 106 C N 4.566 123.870 119.300 0.006 0.000 3.158 106 C HA 0.222 4.685 4.460 0.005 0.000 0.428 106 C C -2.482 172.518 174.990 0.016 0.000 0.985 106 C CA -2.499 56.524 59.018 0.009 0.000 1.240 106 C CB 2.020 29.766 27.740 0.009 0.000 1.615 106 C HN -0.034 8.203 8.230 0.012 0.000 0.570 107 P HA 0.348 4.781 4.420 0.021 0.000 0.274 107 P C -2.165 175.151 177.300 0.028 0.000 1.231 107 P CA -1.439 61.673 63.100 0.021 0.000 0.790 107 P CB 0.214 31.924 31.700 0.017 0.000 0.951 108 P HA 0.147 4.589 4.420 0.037 0.000 0.275 108 P C -1.068 176.258 177.300 0.043 0.000 1.276 108 P CA -0.213 62.908 63.100 0.035 0.000 0.782 108 P CB 0.194 31.913 31.700 0.030 0.000 0.851 109 K N 2.892 123.326 120.400 0.056 0.000 2.606 109 K HA 0.049 4.414 4.320 0.075 0.000 0.199 109 K C -0.699 175.963 176.600 0.104 0.000 1.403 109 K CA -0.231 56.106 56.287 0.083 0.000 1.011 109 K CB 0.897 33.450 32.500 0.088 0.000 1.623 109 K HN 0.466 8.750 8.250 0.056 0.000 0.512 110 E N -1.083 119.178 120.200 0.101 0.000 7.387 110 E HA -0.313 4.087 4.350 0.084 0.000 0.318 110 E C -1.925 174.764 176.600 0.147 0.000 0.824 110 E CA 0.588 57.042 56.400 0.089 0.000 1.347 110 E CB -0.025 29.695 29.700 0.035 0.000 0.927 110 E HN -0.015 8.399 8.360 0.090 0.000 0.269 111 Y N 2.400 122.712 120.300 0.021 0.000 2.207 111 Y HA 0.056 4.621 4.550 0.024 0.000 0.316 111 Y C -2.086 173.828 175.900 0.024 0.000 1.209 111 Y CA -0.229 57.883 58.100 0.021 0.000 1.437 111 Y CB 0.698 39.167 38.460 0.015 0.000 1.283 111 Y HN -0.129 8.254 8.280 0.171 0.000 0.390 112 D N 4.402 124.920 120.400 0.196 0.000 2.591 112 D HA 0.295 5.050 4.640 0.193 0.000 0.222 112 D C -2.283 174.093 176.300 0.127 0.000 1.360 112 D CA 0.379 54.475 54.000 0.162 0.000 0.967 112 D CB 1.467 42.337 40.800 0.117 0.000 1.456 112 D HN 0.065 8.483 8.370 0.080 0.000 0.588 113 D N 3.297 123.773 120.400 0.125 0.000 2.484 113 D HA 0.150 4.868 4.640 0.130 0.000 0.206 113 D C -1.787 174.533 176.300 0.033 0.000 1.322 113 D CA 0.146 54.204 54.000 0.095 0.000 0.913 113 D CB 1.831 42.681 40.800 0.083 0.000 1.559 113 D HN 0.142 8.596 8.370 0.141 0.000 0.565 114 E N 4.308 124.476 120.200 -0.054 0.000 2.829 114 E HA 0.257 4.547 4.350 -0.099 0.000 0.369 114 E C -2.033 174.408 176.600 -0.265 0.000 1.097 114 E CA 1.046 57.377 56.400 -0.115 0.000 0.822 114 E CB 0.616 30.284 29.700 -0.053 0.000 1.502 114 E HN 0.326 8.641 8.360 -0.075 0.000 0.387 115 L N 1.528 122.469 121.223 -0.471 0.000 3.481 115 L HA 0.106 4.178 4.340 -0.446 0.000 0.267 115 L C -0.383 175.948 176.870 -0.898 0.000 0.972 115 L CA 0.863 55.266 54.840 -0.727 0.000 1.150 115 L CB 1.921 43.441 42.059 -0.899 0.000 1.902 115 L HN -0.285 7.694 8.230 -0.418 0.000 0.561 116 T N 4.530 118.823 114.554 -0.436 0.000 3.051 116 T HA -0.122 4.153 4.350 -0.124 0.000 0.269 116 T C -0.823 173.870 174.700 -0.012 0.000 1.127 116 T CA 0.962 62.949 62.100 -0.188 0.000 1.107 116 T CB 0.125 68.936 68.868 -0.094 0.000 0.898 116 T HN 0.022 8.065 8.240 -0.328 0.000 0.517 117 F N -1.524 118.432 119.950 0.010 0.000 2.572 117 F HA -0.267 4.288 4.527 0.047 0.000 0.282 117 F C -1.064 174.927 175.800 0.318 0.000 1.047 117 F CA 0.838 58.922 58.000 0.141 0.000 1.022 117 F CB -2.385 36.727 39.000 0.186 0.000 1.226 117 F HN -0.070 7.823 8.300 -0.570 0.065 0.827 118 F N 0.000 120.028 119.950 0.130 0.000 2.286 118 F HA 0.000 4.559 4.527 0.053 0.000 0.279 118 F CA 0.000 58.049 58.000 0.082 0.000 1.383 118 F CB 0.000 39.051 39.000 0.085 0.000 1.145 118 F HN 0.000 8.055 8.300 -0.409 0.000 0.574