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 1csy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSRRASVGSH EKMPWFHGKI SREESEQIVL IGSKTNGKFL IRARDNNGSY DATA SEQUENCE ALCLLHEGKV LHYRIDKDKT GKLSIPEGKK FDTLWQLVEH YSYKADGLLR DATA SEQUENCE VLTVPCQKIG TQ 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N -0.187 115.518 115.700 0.009 0.000 2.713 2 S HA 0.318 4.792 4.470 0.007 0.000 0.296 2 S C -0.296 174.310 174.600 0.011 0.000 1.114 2 S CA -0.552 57.653 58.200 0.009 0.000 0.997 2 S CB 1.881 65.085 63.200 0.008 0.000 1.249 2 S HN -0.050 8.266 8.310 0.010 0.000 0.534 3 R N 1.106 121.613 120.500 0.012 0.000 2.239 3 R HA 0.246 4.595 4.340 0.015 0.000 0.332 3 R C -1.314 174.997 176.300 0.019 0.000 0.988 3 R CA -0.125 55.983 56.100 0.014 0.000 0.859 3 R CB 0.049 30.356 30.300 0.012 0.000 1.148 3 R HN 0.130 8.406 8.270 0.010 0.000 0.482 4 R N 3.532 124.046 120.500 0.023 0.000 2.736 4 R HA 0.055 4.416 4.340 0.035 0.000 0.250 4 R C -1.270 175.052 176.300 0.036 0.000 1.098 4 R CA 0.266 56.385 56.100 0.032 0.000 0.978 4 R CB 0.966 31.285 30.300 0.031 0.000 1.263 4 R HN 0.188 8.471 8.270 0.022 0.000 0.460 5 A N 5.356 128.203 122.820 0.046 0.000 2.028 5 A HA 0.071 4.413 4.320 0.037 0.000 0.213 5 A C 0.100 177.715 177.584 0.052 0.000 1.486 5 A CA 0.472 52.537 52.037 0.046 0.000 0.597 5 A CB -0.048 18.983 19.000 0.051 0.000 1.089 5 A HN 0.406 8.587 8.150 0.052 0.000 0.489 6 S N -1.673 114.066 115.700 0.065 0.000 2.495 6 S HA 0.090 4.597 4.470 0.062 0.000 0.273 6 S C -0.225 174.429 174.600 0.090 0.000 1.156 6 S CA -1.351 56.892 58.200 0.071 0.000 1.032 6 S CB 0.625 63.865 63.200 0.066 0.000 1.160 6 S HN -0.654 7.699 8.310 0.072 0.000 0.489 7 V N 0.052 120.034 119.914 0.113 0.000 3.393 7 V HA -0.265 3.940 4.120 0.141 0.000 0.296 7 V C -1.181 174.992 176.094 0.131 0.000 1.204 7 V CA 1.940 64.330 62.300 0.150 0.000 1.323 7 V CB 0.737 32.701 31.823 0.234 0.000 1.017 7 V HN 0.298 8.551 8.190 0.105 0.000 0.511 8 G N 2.782 111.623 108.800 0.069 0.000 4.864 8 G HA2 0.133 4.185 3.960 0.155 0.000 0.280 8 G HA3 0.133 4.109 3.960 0.027 0.000 0.280 8 G C -1.541 173.400 174.900 0.069 0.000 1.239 8 G CA -0.671 44.475 45.100 0.078 0.000 0.951 8 G HN 0.316 8.598 8.290 -0.014 0.000 0.583 9 S N -0.689 115.130 115.700 0.198 0.000 3.215 9 S HA -0.339 4.425 4.470 0.491 0.000 0.857 9 S C -1.302 173.198 174.600 -0.165 0.000 1.076 9 S CA 0.395 58.768 58.200 0.288 0.000 1.173 9 S CB 0.365 63.840 63.200 0.457 0.000 0.827 9 S HN -0.264 8.204 8.310 0.262 0.000 0.258 10 H N 3.853 122.541 119.070 -0.636 0.000 2.581 10 H HA 0.184 4.599 4.556 -0.235 0.000 0.308 10 H C -0.698 174.304 175.328 -0.543 0.000 1.040 10 H CA -0.467 55.228 56.048 -0.588 0.000 1.231 10 H CB 0.956 30.270 29.762 -0.746 0.000 1.396 10 H HN 0.174 7.788 8.280 -1.111 0.000 0.467 11 E N 5.346 125.495 120.200 -0.084 0.000 2.007 11 E HA -0.275 4.173 4.350 0.163 0.000 0.194 11 E C -0.102 176.528 176.600 0.049 0.000 0.999 11 E CA 1.875 58.295 56.400 0.033 0.000 0.811 11 E CB 0.481 30.175 29.700 -0.009 0.000 0.762 11 E HN 0.303 8.603 8.360 -0.100 0.000 0.450 12 K N -0.392 120.031 120.400 0.037 0.000 2.272 12 K HA -0.197 4.165 4.320 0.071 0.000 0.259 12 K C -0.307 176.360 176.600 0.111 0.000 1.280 12 K CA 0.723 57.057 56.287 0.079 0.000 1.275 12 K CB -1.107 31.458 32.500 0.109 0.000 0.800 12 K HN 0.091 8.357 8.250 0.026 0.000 0.484 13 M N 2.194 121.895 119.600 0.168 0.000 3.050 13 M HA 0.011 4.583 4.480 0.153 0.000 0.210 13 M C -3.464 173.023 176.300 0.311 0.000 0.715 13 M CA -0.493 54.950 55.300 0.238 0.000 0.873 13 M CB 1.923 34.729 32.600 0.344 0.000 1.521 13 M HN 0.060 8.441 8.290 0.152 0.000 0.599 14 P HA 0.193 4.636 4.420 0.039 0.000 0.211 14 P C -1.109 176.153 177.300 -0.063 0.000 1.183 14 P CA 1.408 64.464 63.100 -0.074 0.000 0.901 14 P CB 0.539 32.017 31.700 -0.369 0.000 0.762 15 W N -5.844 115.359 121.300 -0.163 0.000 3.109 15 W HA -0.147 4.300 4.660 -0.355 0.000 0.242 15 W C -1.334 175.113 176.519 -0.121 0.000 1.318 15 W CA -2.608 54.565 57.345 -0.287 0.000 1.491 15 W CB -2.039 27.086 29.460 -0.558 0.000 1.120 15 W HN -0.447 7.381 8.180 -0.587 0.000 0.715 16 F N 1.102 121.255 119.950 0.338 0.000 2.691 16 F HA 0.714 5.549 4.527 0.123 -0.233 0.371 16 F C -1.748 174.270 175.800 0.362 0.000 1.159 16 F CA -2.321 55.816 58.000 0.227 0.000 1.174 16 F CB 0.816 39.892 39.000 0.128 0.000 1.419 16 F HN -0.594 7.993 8.300 0.586 0.065 0.514 17 H N 6.088 125.200 119.070 0.071 0.000 2.595 17 H HA 0.292 4.978 4.556 0.217 0.000 0.313 17 H C -0.602 174.728 175.328 0.003 0.000 1.023 17 H CA -1.041 55.067 56.048 0.100 0.000 1.218 17 H CB 2.979 32.765 29.762 0.041 0.000 1.403 17 H HN -0.509 7.827 8.280 0.093 0.000 0.477 18 G N 3.453 112.366 108.800 0.187 0.000 3.496 18 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.273 18 G HA3 -0.026 4.060 3.960 0.210 0.000 0.273 18 G C -1.110 173.814 174.900 0.040 0.000 1.279 18 G CA -0.050 45.112 45.100 0.104 0.000 1.041 18 G HN 0.524 8.960 8.290 0.243 0.000 0.539 19 K N -1.193 119.230 120.400 0.038 0.000 2.485 19 K HA 0.122 4.443 4.320 0.002 0.000 0.200 19 K C 0.195 176.809 176.600 0.024 0.000 1.352 19 K CA -0.413 55.883 56.287 0.016 0.000 0.953 19 K CB 1.239 33.738 32.500 -0.001 0.000 1.387 19 K HN -0.166 8.000 8.250 0.081 0.132 0.512 20 I N -2.461 118.147 120.570 0.063 0.000 3.279 20 I HA -0.287 3.913 4.170 0.050 0.000 0.294 20 I C 1.264 177.386 176.117 0.009 0.000 1.263 20 I CA 1.007 62.336 61.300 0.048 0.000 1.389 20 I CB -0.006 38.029 38.000 0.058 0.000 1.329 20 I HN -0.179 8.100 8.210 0.115 0.000 0.594 21 S N 1.586 117.289 115.700 0.005 0.000 2.303 21 S HA -0.172 4.287 4.470 -0.019 0.000 0.207 21 S C 0.649 175.239 174.600 -0.016 0.000 1.025 21 S CA 2.018 60.212 58.200 -0.011 0.000 0.953 21 S CB 0.430 63.624 63.200 -0.010 0.000 0.932 21 S HN 0.216 8.533 8.310 0.013 0.000 0.472 22 R N -4.678 115.822 120.500 -0.000 0.000 1.913 22 R HA -0.049 4.317 4.340 0.042 0.000 0.032 22 R C -0.342 175.994 176.300 0.060 0.000 0.820 22 R CA 1.247 57.360 56.100 0.021 0.000 3.383 22 R CB -0.076 30.202 30.300 -0.036 0.000 0.903 22 R HN -0.274 8.070 8.270 0.005 -0.071 0.563 23 E N 0.252 120.464 120.200 0.019 0.000 2.051 23 E HA -0.234 4.150 4.350 0.056 0.000 0.189 23 E C 0.976 177.594 176.600 0.030 0.000 0.979 23 E CA 2.369 58.786 56.400 0.028 0.000 0.803 23 E CB -0.644 29.056 29.700 0.001 0.000 0.761 23 E HN 0.278 8.635 8.360 -0.004 0.000 0.451 24 E N -1.912 118.298 120.200 0.017 0.000 2.147 24 E HA -0.330 4.198 4.350 0.010 -0.171 0.199 24 E C 2.036 178.641 176.600 0.009 0.000 1.005 24 E CA 3.531 59.939 56.400 0.013 0.000 0.810 24 E CB -0.871 28.838 29.700 0.015 0.000 0.736 24 E HN 0.420 8.786 8.360 0.011 0.000 0.460 25 S N -3.607 112.102 115.700 0.015 0.000 2.470 25 S HA -0.148 4.303 4.470 -0.031 0.000 0.225 25 S C 1.376 175.980 174.600 0.006 0.000 1.006 25 S CA 2.403 60.600 58.200 -0.004 0.000 0.934 25 S CB -0.196 63.000 63.200 -0.006 0.000 0.778 25 S HN -0.065 8.154 8.310 0.026 0.107 0.517 26 E N 1.935 122.164 120.200 0.049 0.000 2.385 26 E HA -0.155 4.206 4.350 0.018 0.000 0.194 26 E C 1.753 178.370 176.600 0.029 0.000 1.013 26 E CA 1.904 58.338 56.400 0.056 0.000 0.866 26 E CB -0.124 29.670 29.700 0.157 0.000 0.832 26 E HN 0.052 8.268 8.360 0.065 0.183 0.500 27 Q N -1.934 117.878 119.800 0.019 0.000 2.269 27 Q HA -0.138 4.209 4.340 0.012 0.000 0.201 27 Q C 2.190 178.188 176.000 -0.003 0.000 0.946 27 Q CA 2.316 58.124 55.803 0.009 0.000 0.877 27 Q CB -0.242 28.500 28.738 0.007 0.000 0.963 27 Q HN 0.430 8.476 8.270 0.019 0.235 0.472 28 I N 0.912 121.475 120.570 -0.011 0.000 2.252 28 I HA -0.392 3.764 4.170 -0.024 0.000 0.245 28 I C 1.439 177.542 176.117 -0.024 0.000 1.102 28 I CA 3.878 65.162 61.300 -0.027 0.000 1.385 28 I CB -0.035 37.935 38.000 -0.049 0.000 1.064 28 I HN -0.626 7.460 8.210 -0.008 0.118 0.414 29 V N -1.395 118.509 119.914 -0.017 0.000 2.594 29 V HA -0.303 3.811 4.120 -0.010 0.000 0.253 29 V C 1.334 177.428 176.094 -0.001 0.000 1.069 29 V CA 3.260 65.555 62.300 -0.008 0.000 1.082 29 V CB -0.536 31.282 31.823 -0.009 0.000 0.680 29 V HN -0.537 7.562 8.190 -0.015 0.082 0.469 30 L N -2.833 118.389 121.223 -0.001 0.000 2.083 30 L HA -0.197 4.144 4.340 0.003 0.000 0.209 30 L C 0.960 177.829 176.870 -0.003 0.000 1.083 30 L CA 2.838 57.678 54.840 0.001 0.000 0.752 30 L CB -0.367 41.694 42.059 0.003 0.000 0.899 30 L HN -0.693 7.438 8.230 -0.001 0.098 0.433 31 I N -3.576 116.990 120.570 -0.007 0.000 2.072 31 I HA -0.268 3.898 4.170 -0.008 0.000 0.235 31 I C 1.271 177.384 176.117 -0.007 0.000 1.058 31 I CA 1.440 62.734 61.300 -0.010 0.000 1.320 31 I CB -0.660 37.330 38.000 -0.017 0.000 1.047 31 I HN -0.856 7.208 8.210 -0.009 0.140 0.397 32 G N -1.979 106.816 108.800 -0.009 0.000 2.543 32 G HA2 0.060 4.019 3.960 -0.002 0.000 0.267 32 G HA3 0.060 4.016 3.960 -0.007 0.000 0.267 32 G C -1.668 173.239 174.900 0.011 0.000 1.406 32 G CA -1.787 43.311 45.100 -0.002 0.000 1.048 32 G HN -0.363 7.919 8.290 -0.014 0.000 0.548 33 S N -1.474 114.241 115.700 0.025 0.000 2.969 33 S HA -0.233 4.272 4.470 0.059 0.000 0.856 33 S C -0.941 173.676 174.600 0.030 0.000 0.942 33 S CA 1.152 59.377 58.200 0.042 0.000 1.387 33 S CB -0.398 62.829 63.200 0.046 0.000 0.992 33 S HN 0.216 8.540 8.310 0.023 0.000 0.268 34 K N 3.797 124.218 120.400 0.036 0.000 2.929 34 K HA 0.222 4.550 4.320 0.013 0.000 0.188 34 K C -0.391 176.227 176.600 0.031 0.000 1.654 34 K CA 0.681 56.982 56.287 0.024 0.000 1.349 34 K CB 0.426 32.937 32.500 0.019 0.000 1.879 34 K HN 0.224 8.504 8.250 0.051 0.000 0.626 35 T N -1.837 112.744 114.554 0.046 0.000 3.148 35 T HA -0.032 4.343 4.350 0.042 0.000 0.253 35 T C -0.374 174.371 174.700 0.075 0.000 1.134 35 T CA 0.358 62.490 62.100 0.052 0.000 1.051 35 T CB -0.065 68.835 68.868 0.053 0.000 0.959 35 T HN -0.481 7.789 8.240 0.050 0.000 0.525 36 N N 0.274 119.027 118.700 0.088 0.000 2.753 36 N HA -0.391 4.589 4.740 0.136 -0.159 0.252 36 N C -1.694 173.891 175.510 0.124 0.000 1.071 36 N CA 0.689 53.818 53.050 0.132 0.000 0.690 36 N CB -1.398 37.204 38.487 0.192 0.000 0.906 36 N HN -0.179 8.229 8.380 0.072 0.015 0.552 37 G N -4.998 103.880 108.800 0.130 0.000 4.250 37 G HA2 0.045 4.276 3.960 0.121 0.000 0.242 37 G HA3 0.045 4.084 3.960 0.132 0.000 0.242 37 G C -1.494 173.555 174.900 0.248 0.000 1.075 37 G CA -0.075 45.114 45.100 0.149 0.000 0.846 37 G HN 0.138 8.503 8.290 0.125 0.000 0.445 38 K N 2.723 123.256 120.400 0.222 0.000 2.144 38 K HA 0.841 5.464 4.320 0.325 -0.107 0.270 38 K C -1.720 175.095 176.600 0.359 0.000 1.005 38 K CA -0.213 56.229 56.287 0.259 0.000 0.932 38 K CB 2.183 34.760 32.500 0.127 0.000 1.021 38 K HN -0.765 7.585 8.250 0.166 0.000 0.462 39 F N -0.410 119.607 119.950 0.112 0.000 2.817 39 F HA 0.964 5.666 4.527 0.035 -0.154 0.317 39 F C -3.139 172.725 175.800 0.106 0.000 1.168 39 F CA -2.024 56.022 58.000 0.077 0.000 0.911 39 F CB 3.555 42.589 39.000 0.057 0.000 1.337 39 F HN 0.875 9.170 8.300 0.167 0.105 0.464 40 L N -6.867 114.323 121.223 -0.055 0.000 2.643 40 L HA 0.424 4.566 4.340 -0.454 -0.075 0.256 40 L C -2.817 174.030 176.870 -0.038 0.000 0.931 40 L CA 0.183 54.906 54.840 -0.195 0.000 0.895 40 L CB 3.618 45.594 42.059 -0.137 0.000 1.430 40 L HN 0.696 8.973 8.230 0.252 0.105 0.419 41 I N 1.730 122.213 120.570 -0.145 0.000 2.493 41 I HA 0.607 4.860 4.170 -0.080 -0.131 0.298 41 I C -2.086 173.771 176.117 -0.433 0.000 0.998 41 I CA -2.966 58.212 61.300 -0.205 0.000 1.137 41 I CB 4.115 41.984 38.000 -0.219 0.000 1.310 41 I HN 0.931 8.921 8.210 -0.201 0.100 0.445 42 R N 4.719 125.029 120.500 -0.316 0.000 2.808 42 R HA 0.504 4.501 4.340 -0.572 0.000 0.272 42 R C -2.379 173.771 176.300 -0.250 0.000 0.995 42 R CA -2.092 53.799 56.100 -0.349 0.000 0.917 42 R CB 3.632 33.835 30.300 -0.161 0.000 1.217 42 R HN -0.283 7.891 8.270 -0.160 0.000 0.471 43 A N -0.185 122.468 122.820 -0.278 0.000 2.414 43 A HA 0.584 4.619 4.320 -0.663 -0.112 0.278 43 A C -1.144 176.228 177.584 -0.353 0.000 1.228 43 A CA -1.680 50.113 52.037 -0.407 0.000 0.857 43 A CB 3.026 21.957 19.000 -0.115 0.000 1.389 43 A HN 0.381 8.366 8.150 -0.274 0.000 0.452 44 R N -2.494 117.721 120.500 -0.474 0.000 2.664 44 R HA 0.143 4.381 4.340 -0.170 0.000 0.266 44 R C -2.128 174.044 176.300 -0.213 0.000 1.046 44 R CA -0.012 55.931 56.100 -0.262 0.000 0.885 44 R CB 3.743 33.907 30.300 -0.226 0.000 1.254 44 R HN 0.031 7.819 8.270 -0.803 0.000 0.465 45 D N 2.607 122.939 120.400 -0.114 0.000 2.485 45 D HA 0.285 4.882 4.640 -0.071 0.000 0.256 45 D C -1.119 175.148 176.300 -0.054 0.000 1.141 45 D CA -0.098 53.861 54.000 -0.069 0.000 0.942 45 D CB -0.222 40.556 40.800 -0.037 0.000 1.003 45 D HN 0.368 8.680 8.370 -0.096 0.000 0.507 46 N N 3.958 122.622 118.700 -0.060 0.000 2.271 46 N HA -0.005 4.717 4.740 -0.031 0.000 0.267 46 N C -0.587 174.907 175.510 -0.027 0.000 0.987 46 N CA 1.223 54.249 53.050 -0.041 0.000 0.824 46 N CB 1.162 39.620 38.487 -0.049 0.000 1.775 46 N HN 0.272 8.605 8.380 -0.078 0.000 0.728 47 N N 0.787 119.467 118.700 -0.033 0.000 2.600 47 N HA -0.028 4.714 4.740 0.003 0.000 0.246 47 N C -1.560 173.953 175.510 0.005 0.000 1.454 47 N CA 0.909 53.954 53.050 -0.007 0.000 1.120 47 N CB 0.064 38.548 38.487 -0.005 0.000 1.478 47 N HN -0.276 8.069 8.380 -0.059 0.000 0.541 48 G N -0.045 108.754 108.800 -0.002 0.000 2.345 48 G HA2 -0.388 3.591 3.960 0.033 0.000 0.205 48 G HA3 -0.388 3.653 3.960 0.135 0.000 0.205 48 G C -1.366 173.554 174.900 0.034 0.000 0.534 48 G CA 0.780 45.915 45.100 0.057 0.000 0.968 48 G HN 0.203 8.481 8.290 -0.021 0.000 0.330 49 S N 2.844 118.426 115.700 -0.197 0.000 2.626 49 S HA 0.305 4.837 4.470 0.104 0.000 0.275 49 S C -1.755 172.615 174.600 -0.383 0.000 1.175 49 S CA -0.110 58.021 58.200 -0.115 0.000 0.982 49 S CB 1.821 64.967 63.200 -0.090 0.000 1.093 49 S HN -0.216 7.794 8.310 -0.500 0.000 0.472 50 Y N 4.568 124.869 120.300 0.003 0.000 2.570 50 Y HA 0.555 5.202 4.550 -0.040 -0.120 0.345 50 Y C -2.041 173.855 175.900 -0.007 0.000 1.014 50 Y CA -2.032 56.056 58.100 -0.020 0.000 1.063 50 Y CB 4.596 43.044 38.460 -0.020 0.000 1.272 50 Y HN -0.139 8.347 8.280 0.344 0.000 0.477 51 A N -1.137 121.764 122.820 0.134 0.000 2.513 51 A HA 0.753 5.308 4.320 0.145 -0.148 0.296 51 A C -2.614 175.032 177.584 0.103 0.000 1.052 51 A CA -0.824 51.285 52.037 0.121 0.000 0.714 51 A CB 3.446 22.509 19.000 0.104 0.000 1.279 51 A HN 0.415 8.623 8.150 0.098 0.000 0.397 52 L N 1.641 122.952 121.223 0.147 0.000 2.350 52 L HA 0.496 5.010 4.340 0.100 -0.114 0.275 52 L C -1.658 175.316 176.870 0.173 0.000 1.099 52 L CA -0.971 53.963 54.840 0.156 0.000 0.808 52 L CB 2.078 44.231 42.059 0.157 0.000 1.149 52 L HN 0.337 8.678 8.230 0.185 0.000 0.442 53 C N 6.773 126.136 119.300 0.106 0.000 2.381 53 C HA 0.609 5.137 4.460 -0.175 -0.173 0.328 53 C C -1.656 173.355 174.990 0.035 0.000 1.190 53 C CA -1.597 57.372 59.018 -0.081 0.000 1.369 53 C CB 1.119 28.724 27.740 -0.225 0.000 2.029 53 C HN 0.940 9.145 8.230 0.140 0.108 0.448 54 L N 0.663 121.918 121.223 0.052 0.000 2.327 54 L HA 0.661 5.163 4.340 0.160 -0.066 0.258 54 L C -2.644 174.266 176.870 0.067 0.000 1.024 54 L CA -2.523 52.404 54.840 0.145 0.000 0.825 54 L CB 3.035 45.241 42.059 0.245 0.000 1.386 54 L HN -0.156 8.076 8.230 0.003 0.000 0.417 55 L N -1.380 119.904 121.223 0.102 0.000 2.329 55 L HA 0.327 4.837 4.340 0.062 -0.133 0.279 55 L C -1.972 174.996 176.870 0.163 0.000 1.014 55 L CA -1.134 53.759 54.840 0.089 0.000 0.814 55 L CB 3.347 45.438 42.059 0.054 0.000 1.257 55 L HN 0.017 8.329 8.230 0.136 0.000 0.424 56 H N 6.888 125.980 119.070 0.037 0.000 2.452 56 H HA 0.216 4.799 4.556 0.045 0.000 0.240 56 H C -1.589 173.757 175.328 0.030 0.000 1.498 56 H CA -2.692 53.380 56.048 0.040 0.000 1.142 56 H CB -0.753 29.037 29.762 0.047 0.000 1.599 56 H HN 0.864 9.118 8.280 0.175 0.130 0.527 57 E N 1.614 121.785 120.200 -0.049 0.000 7.054 57 E HA -0.420 3.905 4.350 -0.041 0.000 0.352 57 E C 0.125 176.659 176.600 -0.109 0.000 0.918 57 E CA 0.157 56.493 56.400 -0.106 0.000 1.185 57 E CB -0.870 28.718 29.700 -0.186 0.000 0.924 57 E HN -0.500 7.817 8.360 0.049 0.072 0.289 58 G N 0.230 109.002 108.800 -0.047 0.000 2.256 58 G HA2 -0.512 3.438 3.960 -0.015 0.000 0.279 58 G HA3 -0.512 3.424 3.960 -0.039 0.000 0.279 58 G C -0.952 173.936 174.900 -0.019 0.000 0.998 58 G CA 1.135 46.216 45.100 -0.031 0.000 0.720 58 G HN 0.638 8.911 8.290 -0.029 0.000 0.521 59 K N -1.513 118.881 120.400 -0.011 0.000 2.646 59 K HA 0.208 4.543 4.320 0.024 0.000 0.210 59 K C -1.353 175.278 176.600 0.051 0.000 1.020 59 K CA -2.212 54.091 56.287 0.026 0.000 1.040 59 K CB 1.077 33.601 32.500 0.040 0.000 1.253 59 K HN -0.384 7.763 8.250 -0.016 0.093 0.532 60 V N 4.299 124.232 119.914 0.032 0.000 2.740 60 V HA -0.203 4.009 4.120 -0.019 -0.103 0.303 60 V C -0.799 175.270 176.094 -0.041 0.000 1.054 60 V CA 0.256 62.548 62.300 -0.012 0.000 1.106 60 V CB 0.621 32.443 31.823 -0.002 0.000 0.957 60 V HN 0.244 8.455 8.190 0.034 0.000 0.486 61 L N 6.232 127.334 121.223 -0.201 0.000 2.283 61 L HA 0.475 4.786 4.340 -0.049 0.000 0.259 61 L C -1.814 174.661 176.870 -0.658 0.000 1.027 61 L CA -1.733 52.951 54.840 -0.260 0.000 0.828 61 L CB 3.390 45.327 42.059 -0.204 0.000 1.380 61 L HN 0.890 8.886 8.230 -0.203 0.112 0.425 62 H N -2.813 116.023 119.070 -0.391 0.000 2.930 62 H HA 0.688 5.393 4.556 -0.123 -0.223 0.371 62 H C -1.009 173.987 175.328 -0.553 0.000 1.169 62 H CA -1.276 54.599 56.048 -0.290 0.000 1.157 62 H CB 4.367 34.041 29.762 -0.145 0.000 1.789 62 H HN -0.070 8.006 8.280 -0.340 0.000 0.547 63 Y N 1.304 121.686 120.300 0.137 0.000 2.354 63 Y HA 0.116 4.725 4.550 0.098 0.000 0.330 63 Y C -1.624 174.325 175.900 0.082 0.000 1.011 63 Y CA -1.194 56.964 58.100 0.097 0.000 1.099 63 Y CB 3.190 41.700 38.460 0.083 0.000 1.179 63 Y HN 1.224 9.511 8.280 0.191 0.107 0.442 64 R N 2.571 123.197 120.500 0.209 0.000 2.590 64 R HA 0.029 4.543 4.340 0.127 -0.098 0.274 64 R C -0.751 175.638 176.300 0.147 0.000 1.061 64 R CA -0.215 55.971 56.100 0.144 0.000 1.081 64 R CB 0.035 30.396 30.300 0.101 0.000 0.984 64 R HN 0.466 8.856 8.270 0.201 0.000 0.448 65 I N 2.527 123.178 120.570 0.135 0.000 2.571 65 I HA 0.364 4.727 4.170 0.091 -0.139 0.286 65 I C -1.969 174.234 176.117 0.143 0.000 1.134 65 I CA -0.130 61.237 61.300 0.111 0.000 1.052 65 I CB 3.635 41.678 38.000 0.073 0.000 1.237 65 I HN 0.724 8.941 8.210 0.143 0.079 0.435 66 D N 4.404 124.865 120.400 0.102 0.000 2.677 66 D HA 0.253 4.983 4.640 0.149 0.000 0.298 66 D C -2.274 174.062 176.300 0.061 0.000 1.250 66 D CA -1.895 52.173 54.000 0.113 0.000 0.888 66 D CB 3.268 44.141 40.800 0.123 0.000 1.397 66 D HN -0.150 8.267 8.370 0.078 0.000 0.461 67 K N -0.780 119.656 120.400 0.060 0.000 2.400 67 K HA 0.469 4.903 4.320 0.023 -0.101 0.249 67 K C -1.034 175.587 176.600 0.036 0.000 1.069 67 K CA -1.465 54.843 56.287 0.035 0.000 0.965 67 K CB 2.242 34.758 32.500 0.027 0.000 1.365 67 K HN 0.268 8.571 8.250 0.088 0.000 0.539 68 D N -0.165 120.250 120.400 0.024 0.000 3.163 68 D HA 0.132 4.787 4.640 0.025 0.000 0.284 68 D C -1.208 175.107 176.300 0.024 0.000 1.368 68 D CA -0.208 53.805 54.000 0.021 0.000 0.895 68 D CB -0.960 39.846 40.800 0.011 0.000 1.061 68 D HN 0.084 8.465 8.370 0.017 0.000 0.496 69 K N -2.777 117.643 120.400 0.034 0.000 2.960 69 K HA -0.296 4.051 4.320 0.046 0.000 0.259 69 K C -0.459 176.159 176.600 0.029 0.000 1.025 69 K CA 1.187 57.495 56.287 0.036 0.000 0.756 69 K CB -1.545 30.973 32.500 0.031 0.000 1.221 69 K HN -0.158 8.032 8.250 0.042 0.086 0.483 70 T N -2.703 111.866 114.554 0.025 0.000 2.999 70 T HA 0.133 4.494 4.350 0.019 0.000 0.247 70 T C 0.710 175.423 174.700 0.022 0.000 1.012 70 T CA 0.696 62.807 62.100 0.019 0.000 1.048 70 T CB 0.957 69.831 68.868 0.011 0.000 1.020 70 T HN -0.538 7.756 8.240 0.026 -0.038 0.478 71 G N -1.031 107.783 108.800 0.024 0.000 2.380 71 G HA2 -0.238 3.741 3.960 0.032 0.000 0.197 71 G HA3 -0.238 3.736 3.960 0.025 0.000 0.197 71 G C -1.646 173.259 174.900 0.009 0.000 1.001 71 G CA -0.151 44.962 45.100 0.023 0.000 0.668 71 G HN -0.341 7.964 8.290 0.026 0.000 0.483 72 K N 0.508 120.912 120.400 0.007 0.000 2.338 72 K HA -0.078 4.440 4.320 0.008 -0.193 0.290 72 K C -0.882 175.719 176.600 0.000 0.000 1.069 72 K CA -0.958 55.330 56.287 0.002 0.000 0.941 72 K CB -0.605 31.889 32.500 -0.010 0.000 1.023 72 K HN -0.324 7.867 8.250 0.008 0.064 0.477 73 L N 6.014 127.234 121.223 -0.005 0.000 2.360 73 L HA 0.111 4.343 4.340 -0.016 0.098 0.276 73 L C -0.802 176.090 176.870 0.036 0.000 1.121 73 L CA -0.001 54.828 54.840 -0.018 0.000 0.845 73 L CB -0.205 41.790 42.059 -0.106 0.000 1.143 73 L HN -0.077 8.152 8.230 -0.000 0.000 0.452 74 S N 2.425 118.142 115.700 0.028 0.000 2.840 74 S HA 0.871 5.382 4.470 0.069 0.000 0.307 74 S C -1.812 172.811 174.600 0.039 0.000 1.180 74 S CA -2.204 56.014 58.200 0.032 0.000 0.846 74 S CB 2.275 65.469 63.200 -0.009 0.000 1.233 74 S HN 0.732 8.899 8.310 0.024 0.158 0.548 75 I N -0.630 119.961 120.570 0.035 0.000 2.752 75 I HA 0.392 4.599 4.170 0.062 0.000 0.295 75 I C -2.775 173.369 176.117 0.045 0.000 1.219 75 I CA -2.698 58.634 61.300 0.053 0.000 1.030 75 I CB 2.511 40.549 38.000 0.063 0.000 1.259 75 I HN 0.631 8.766 8.210 0.014 0.083 0.423 76 P HA -0.151 4.288 4.420 0.031 0.000 0.210 76 P C 0.218 177.542 177.300 0.041 0.000 1.185 76 P CA 1.794 64.921 63.100 0.045 0.000 0.924 76 P CB 0.326 32.060 31.700 0.056 0.000 0.786 77 E N -2.038 118.196 120.200 0.055 0.000 2.122 77 E HA 0.012 4.382 4.350 0.032 0.000 0.190 77 E C 1.413 178.038 176.600 0.042 0.000 0.977 77 E CA 1.396 57.822 56.400 0.043 0.000 0.820 77 E CB -0.485 29.246 29.700 0.052 0.000 0.770 77 E HN 0.216 8.621 8.360 0.074 0.000 0.462 78 G N 1.024 109.862 108.800 0.064 0.000 2.345 78 G HA2 -0.170 3.871 3.960 0.135 0.000 0.161 78 G HA3 -0.170 3.888 3.960 0.163 0.000 0.161 78 G C -0.601 174.402 174.900 0.171 0.000 1.656 78 G CA 0.830 46.019 45.100 0.147 0.000 0.940 78 G HN 0.016 8.346 8.290 0.066 0.000 0.374 79 K N -2.055 118.459 120.400 0.190 0.000 1.757 79 K HA 0.166 4.487 4.320 0.001 0.000 0.294 79 K C -2.465 174.067 176.600 -0.113 0.000 0.907 79 K CA -0.416 55.893 56.287 0.038 0.000 0.665 79 K CB 1.546 34.108 32.500 0.104 0.000 3.156 79 K HN -0.261 8.106 8.250 0.194 0.000 1.117 80 K N -1.650 118.471 120.400 -0.464 0.000 2.546 80 K HA 0.172 4.401 4.320 -0.152 0.000 0.264 80 K C -1.755 174.277 176.600 -0.947 0.000 0.937 80 K CA -0.368 55.664 56.287 -0.425 0.000 0.833 80 K CB 2.738 35.062 32.500 -0.294 0.000 1.378 80 K HN -0.043 7.717 8.250 -0.817 0.000 0.432 81 F N -0.156 119.717 119.950 -0.127 0.000 2.745 81 F HA 0.168 4.614 4.527 -0.135 0.000 0.316 81 F C -1.814 173.928 175.800 -0.096 0.000 1.155 81 F CA -0.031 57.889 58.000 -0.133 0.000 0.937 81 F CB 3.347 42.243 39.000 -0.173 0.000 1.361 81 F HN 0.614 8.813 8.300 -0.004 0.098 0.472 82 D N -1.510 118.989 120.400 0.166 0.000 2.197 82 D HA -0.058 4.607 4.640 0.041 0.000 0.212 82 D C -0.530 175.806 176.300 0.060 0.000 0.963 82 D CA 2.200 56.245 54.000 0.075 0.000 0.864 82 D CB 0.433 41.270 40.800 0.062 0.000 1.009 82 D HN 0.243 8.763 8.370 0.250 0.000 0.479 83 T N -7.668 106.931 114.554 0.075 0.000 2.816 83 T HA 0.167 4.498 4.350 -0.032 0.000 0.299 83 T C -0.125 174.549 174.700 -0.044 0.000 1.230 83 T CA -1.696 60.419 62.100 0.025 0.000 1.007 83 T CB 2.692 71.629 68.868 0.115 0.000 1.289 83 T HN -0.817 7.492 8.240 0.115 0.000 0.508 84 L N -0.039 121.114 121.223 -0.115 0.000 2.642 84 L HA -0.184 3.996 4.340 -0.265 0.000 0.236 84 L C 1.153 177.891 176.870 -0.220 0.000 1.169 84 L CA 2.218 56.942 54.840 -0.192 0.000 0.851 84 L CB 0.002 42.007 42.059 -0.089 0.000 0.968 84 L HN 0.464 8.622 8.230 -0.119 0.000 0.453 85 W N -2.230 118.949 121.300 -0.203 0.000 2.576 85 W HA -0.131 4.415 4.660 -0.190 0.000 0.275 85 W C 1.614 177.986 176.519 -0.244 0.000 1.241 85 W CA 2.209 59.433 57.345 -0.201 0.000 1.328 85 W CB 0.111 29.468 29.460 -0.173 0.000 1.092 85 W HN 0.056 8.178 8.180 0.115 0.127 0.586 86 Q N -0.987 118.799 119.800 -0.024 0.000 2.226 86 Q HA -0.121 4.190 4.340 -0.048 0.000 0.199 86 Q C 2.502 177.994 176.000 -0.847 0.000 0.945 86 Q CA 2.112 57.829 55.803 -0.143 0.000 0.861 86 Q CB 0.230 29.055 28.738 0.145 0.000 0.953 86 Q HN 0.123 8.245 8.270 0.005 0.151 0.490 87 L N 0.113 120.576 121.223 -1.268 0.000 2.191 87 L HA -0.213 1.089 4.340 -5.064 0.000 0.212 87 L C 1.744 177.858 176.870 -1.260 0.000 1.103 87 L CA 3.030 56.493 54.840 -2.295 0.000 0.769 87 L CB -0.147 41.163 42.059 -1.247 0.000 0.908 87 L HN 0.235 8.082 8.230 -0.639 0.000 0.438 88 V N -1.677 117.800 119.914 -0.728 0.000 2.379 88 V HA -0.378 3.394 4.120 -0.580 0.000 0.243 88 V C 1.446 177.239 176.094 -0.503 0.000 1.035 88 V CA 4.157 66.127 62.300 -0.550 0.000 1.035 88 V CB -0.015 31.548 31.823 -0.434 0.000 0.673 88 V HN -0.645 7.077 8.190 -0.589 0.115 0.457 89 E N -0.295 119.669 120.200 -0.393 0.000 2.077 89 E HA -0.404 3.788 4.350 -0.262 0.000 0.193 89 E C 2.083 178.079 176.600 -1.007 0.000 0.989 89 E CA 2.864 59.030 56.400 -0.391 0.000 0.800 89 E CB -0.798 28.839 29.700 -0.106 0.000 0.746 89 E HN -0.304 7.745 8.360 -0.314 0.122 0.452 90 H N 0.231 118.753 119.070 -0.912 0.000 2.267 90 H HA -0.293 3.240 4.556 -1.706 0.000 0.297 90 H C 2.626 177.592 175.328 -0.603 0.000 1.080 90 H CA 3.901 59.415 56.048 -0.891 0.000 1.278 90 H CB 0.288 30.009 29.762 -0.069 0.000 1.365 90 H HN 0.321 8.168 8.280 -0.511 0.127 0.489 91 Y N -0.952 119.017 120.300 -0.552 0.000 2.403 91 Y HA -0.039 4.469 4.550 -0.294 -0.135 0.291 91 Y C 2.248 177.853 175.900 -0.491 0.000 1.143 91 Y CA 1.728 59.558 58.100 -0.450 0.000 1.257 91 Y CB -1.084 37.090 38.460 -0.476 0.000 0.984 91 Y HN -0.420 7.622 8.280 -0.221 0.105 0.550 92 S N -2.040 113.404 115.700 -0.425 0.000 2.500 92 S HA -0.377 3.917 4.470 -0.294 0.000 0.239 92 S C 0.561 175.190 174.600 0.048 0.000 0.989 92 S CA 2.126 60.184 58.200 -0.237 0.000 0.951 92 S CB -0.183 62.937 63.200 -0.134 0.000 0.759 92 S HN 0.303 8.091 8.310 -0.546 0.195 0.523 93 Y N -1.550 118.670 120.300 -0.133 0.000 2.190 93 Y HA -0.076 4.420 4.550 -0.089 0.000 0.290 93 Y C 0.855 176.652 175.900 -0.172 0.000 1.115 93 Y CA 0.114 58.125 58.100 -0.147 0.000 1.107 93 Y CB 0.374 38.693 38.460 -0.236 0.000 1.033 93 Y HN -0.119 7.751 8.280 -0.407 0.166 0.502 94 K N -4.226 116.130 120.400 -0.073 0.000 2.263 94 K HA 0.407 4.647 4.320 -0.134 0.000 0.249 94 K C -0.718 175.639 176.600 -0.405 0.000 1.076 94 K CA -2.088 54.084 56.287 -0.192 0.000 0.884 94 K CB 2.458 34.849 32.500 -0.181 0.000 1.394 94 K HN -0.639 7.541 8.250 -0.116 0.000 0.476 95 A N -1.237 121.340 122.820 -0.405 0.000 1.903 95 A HA -0.217 3.756 4.320 -0.578 0.000 0.213 95 A C 1.146 178.172 177.584 -0.930 0.000 1.185 95 A CA 2.199 53.903 52.037 -0.556 0.000 0.628 95 A CB -0.418 18.385 19.000 -0.329 0.000 0.830 95 A HN 0.404 8.386 8.150 -0.279 0.000 0.446 96 D N -4.910 115.140 120.400 -0.583 0.000 2.837 96 D HA -0.244 4.256 4.640 -0.233 0.000 0.195 96 D C 0.143 176.274 176.300 -0.281 0.000 1.033 96 D CA 1.821 55.551 54.000 -0.449 0.000 1.021 96 D CB -0.498 39.869 40.800 -0.723 0.000 1.101 96 D HN 0.384 8.522 8.370 -0.386 0.000 0.431 97 G N -5.426 103.174 108.800 -0.334 0.000 3.655 97 G HA2 -0.187 3.682 3.960 -0.152 0.000 0.219 97 G HA3 -0.187 3.682 3.960 -0.151 0.000 0.219 97 G C -0.473 174.270 174.900 -0.263 0.000 0.933 97 G CA -0.357 44.616 45.100 -0.211 0.000 0.856 97 G HN -0.374 7.489 8.290 -0.441 0.162 0.523 98 L N -1.012 119.977 121.223 -0.389 0.000 2.257 98 L HA -0.216 3.674 4.340 -0.750 0.000 0.208 98 L C 0.533 177.293 176.870 -0.184 0.000 1.157 98 L CA 0.955 55.549 54.840 -0.410 0.000 0.836 98 L CB 0.237 42.096 42.059 -0.333 0.000 1.175 98 L HN -0.628 7.186 8.230 -0.488 0.123 0.589 99 L N -0.927 120.265 121.223 -0.050 0.000 2.095 99 L HA -0.095 4.171 4.340 -0.124 0.000 0.204 99 L C 0.369 177.130 176.870 -0.181 0.000 1.080 99 L CA 1.992 56.764 54.840 -0.113 0.000 0.759 99 L CB 0.025 42.029 42.059 -0.093 0.000 0.914 99 L HN -0.045 8.218 8.230 0.056 0.000 0.439 100 R N -4.374 116.059 120.500 -0.111 0.000 2.663 100 R HA 0.004 4.276 4.340 -0.113 0.000 0.267 100 R C -1.586 174.651 176.300 -0.105 0.000 1.038 100 R CA -1.411 54.635 56.100 -0.091 0.000 0.886 100 R CB 2.305 32.595 30.300 -0.017 0.000 1.249 100 R HN -0.693 7.539 8.270 -0.064 0.000 0.463 101 V N 0.858 120.703 119.914 -0.114 0.000 3.803 101 V HA -0.218 3.746 4.120 -0.238 0.013 0.300 101 V C -0.179 175.848 176.094 -0.113 0.000 1.111 101 V CA 1.172 63.383 62.300 -0.147 0.000 1.189 101 V CB 0.364 32.129 31.823 -0.095 0.000 1.118 101 V HN 0.206 8.341 8.190 -0.093 0.000 0.486 102 L N -1.940 119.174 121.223 -0.181 0.000 2.344 102 L HA 0.185 4.615 4.340 -0.042 -0.114 0.272 102 L C 0.176 177.085 176.870 0.065 0.000 1.035 102 L CA 0.005 54.739 54.840 -0.177 0.000 0.807 102 L CB 1.023 42.595 42.059 -0.812 0.000 1.237 102 L HN -0.396 7.705 8.230 -0.214 0.000 0.442 103 T N 0.439 115.162 114.554 0.281 0.000 3.367 103 T HA 0.129 4.630 4.350 0.252 0.000 0.273 103 T C -1.384 173.545 174.700 0.381 0.000 0.879 103 T CA 0.656 62.925 62.100 0.282 0.000 0.952 103 T CB 2.999 71.970 68.868 0.172 0.000 1.236 103 T HN 0.673 9.112 8.240 0.438 0.064 0.532 104 V N 2.550 122.731 119.914 0.445 0.000 2.876 104 V HA 0.509 4.769 4.120 0.233 0.000 0.312 104 V C -2.803 173.440 176.094 0.249 0.000 1.085 104 V CA -3.648 58.828 62.300 0.292 0.000 0.945 104 V CB 3.314 35.223 31.823 0.144 0.000 1.017 104 V HN 0.298 8.668 8.190 0.494 0.116 0.428 105 P HA 0.470 4.909 4.420 -0.212 -0.146 0.279 105 P C -0.964 176.243 177.300 -0.154 0.000 1.239 105 P CA -0.841 62.168 63.100 -0.151 0.000 0.789 105 P CB 0.631 32.008 31.700 -0.539 0.000 0.933 106 C N 1.978 121.177 119.300 -0.169 0.000 2.576 106 C HA -0.210 4.204 4.460 -0.076 0.000 0.281 106 C C 0.054 174.958 174.990 -0.143 0.000 1.292 106 C CA 0.113 59.061 59.018 -0.117 0.000 1.697 106 C CB 1.062 28.743 27.740 -0.099 0.000 2.109 106 C HN 0.406 8.448 8.230 -0.221 0.055 0.497 107 Q N 0.280 119.959 119.800 -0.202 0.000 2.469 107 Q HA -0.279 3.918 4.340 -0.239 0.000 0.317 107 Q C -0.290 175.589 176.000 -0.202 0.000 1.224 107 Q CA 1.484 57.122 55.803 -0.275 0.000 1.014 107 Q CB 0.432 28.849 28.738 -0.534 0.000 1.297 107 Q HN 0.158 8.308 8.270 -0.200 0.000 0.456 108 K N 0.277 120.575 120.400 -0.170 0.000 2.140 108 K HA -0.090 4.176 4.320 -0.089 0.000 0.237 108 K C -0.317 176.231 176.600 -0.087 0.000 1.045 108 K CA 0.602 56.830 56.287 -0.098 0.000 0.896 108 K CB 0.873 33.341 32.500 -0.053 0.000 1.122 108 K HN 0.178 8.310 8.250 -0.197 0.000 0.503 109 I N -3.104 117.433 120.570 -0.056 0.000 3.818 109 I HA 0.139 4.278 4.170 -0.052 0.000 0.242 109 I C 1.311 177.418 176.117 -0.018 0.000 1.111 109 I CA 0.193 61.466 61.300 -0.045 0.000 1.576 109 I CB -0.658 37.310 38.000 -0.054 0.000 1.572 109 I HN 0.247 8.429 8.210 -0.047 0.000 0.450 110 G N -0.665 108.124 108.800 -0.017 0.000 3.217 110 G HA2 0.281 4.240 3.960 -0.001 0.000 0.213 110 G HA3 0.281 4.235 3.960 -0.009 0.000 0.213 110 G C -0.466 174.432 174.900 -0.004 0.000 1.294 110 G CA -0.249 44.847 45.100 -0.007 0.000 0.987 110 G HN -0.360 7.915 8.290 -0.024 0.000 0.584 111 T N -0.385 114.168 114.554 -0.002 0.000 3.000 111 T HA -0.048 4.303 4.350 0.001 0.000 0.233 111 T C 1.310 176.008 174.700 -0.004 0.000 1.036 111 T CA 0.902 63.001 62.100 -0.001 0.000 1.333 111 T CB 0.319 69.188 68.868 0.001 0.000 1.048 111 T HN -0.171 8.068 8.240 -0.002 0.000 0.425 112 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 112 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 112 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 112 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 112 Q HN 0.000 8.268 8.270 -0.003 0.000 0.481