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 1csz_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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 S N 0.179 115.878 115.700 -0.001 0.000 3.310 2 S HA -0.172 4.301 4.470 0.004 0.000 0.431 2 S C -0.546 174.054 174.600 0.001 0.000 0.807 2 S CA 0.170 58.371 58.200 0.001 0.000 1.358 2 S CB -0.110 63.089 63.200 -0.001 0.000 1.027 2 S HN -0.116 8.194 8.310 0.000 0.000 0.666 3 R N 1.071 121.576 120.500 0.008 0.000 2.442 3 R HA -0.052 4.293 4.340 0.008 0.000 0.312 3 R C -0.936 175.387 176.300 0.038 0.000 0.869 3 R CA -0.903 55.206 56.100 0.015 0.000 1.043 3 R CB 0.309 30.613 30.300 0.007 0.000 1.433 3 R HN 0.001 8.278 8.270 0.011 0.000 0.634 4 R N -0.834 119.687 120.500 0.034 0.000 3.511 4 R HA -0.247 4.116 4.340 0.037 0.000 0.611 4 R C -1.364 174.962 176.300 0.044 0.000 0.244 4 R CA 0.182 56.310 56.100 0.046 0.000 1.881 4 R CB 0.294 30.638 30.300 0.072 0.000 0.917 4 R HN -0.173 8.111 8.270 0.024 0.000 0.604 5 A N 2.334 125.179 122.820 0.043 0.000 2.353 5 A HA -0.056 4.279 4.320 0.024 0.000 0.218 5 A C -0.842 176.765 177.584 0.038 0.000 1.760 5 A CA 0.547 52.604 52.037 0.033 0.000 0.638 5 A CB -0.056 18.962 19.000 0.030 0.000 1.280 5 A HN 0.264 8.441 8.150 0.046 0.000 0.511 6 S N -0.770 114.957 115.700 0.045 0.000 2.585 6 S HA -0.035 4.454 4.470 0.033 0.000 0.273 6 S C 0.023 174.658 174.600 0.059 0.000 1.339 6 S CA -0.823 57.406 58.200 0.048 0.000 1.028 6 S CB 0.634 63.871 63.200 0.061 0.000 0.906 6 S HN -0.423 7.915 8.310 0.046 0.000 0.528 7 V N 2.863 122.788 119.914 0.018 0.000 2.621 7 V HA -0.342 3.694 4.120 -0.139 0.000 0.300 7 V C 0.904 177.057 176.094 0.098 0.000 1.031 7 V CA 1.390 63.653 62.300 -0.062 0.000 1.210 7 V CB 0.363 32.103 31.823 -0.138 0.000 0.864 7 V HN 0.176 8.376 8.190 0.017 0.000 0.477 8 G N 10.572 119.529 108.800 0.262 0.000 3.455 8 G HA2 0.019 4.085 3.960 0.176 0.000 0.250 8 G HA3 0.019 4.119 3.960 0.233 0.000 0.250 8 G C -1.262 173.826 174.900 0.313 0.000 1.071 8 G CA -0.664 44.590 45.100 0.257 0.000 1.812 8 G HN 0.015 8.562 8.290 0.428 0.000 0.643 9 S N -1.455 114.404 115.700 0.265 0.000 3.386 9 S HA -0.465 4.166 4.470 0.269 0.000 0.403 9 S C -0.873 173.931 174.600 0.339 0.000 0.893 9 S CA 0.274 58.639 58.200 0.276 0.000 1.336 9 S CB -0.939 62.387 63.200 0.210 0.000 0.925 9 S HN -0.088 8.226 8.310 0.193 0.112 0.589 10 H N 3.340 122.386 119.070 -0.040 0.000 3.513 10 H HA -0.136 4.437 4.556 0.028 0.000 0.253 10 H C 0.284 175.569 175.328 -0.072 0.000 1.514 10 H CA 0.046 56.044 56.048 -0.084 0.000 1.565 10 H CB -1.083 28.661 29.762 -0.029 0.000 1.776 10 H HN 0.404 8.740 8.280 0.093 0.000 0.562 11 E N 3.131 123.471 120.200 0.234 0.000 2.038 11 E HA -0.308 4.336 4.350 0.489 0.000 0.195 11 E C 0.060 176.750 176.600 0.151 0.000 1.000 11 E CA 2.601 59.148 56.400 0.245 0.000 0.803 11 E CB 0.383 30.120 29.700 0.062 0.000 0.750 11 E HN -0.215 8.226 8.360 0.176 0.025 0.448 12 K N -0.687 119.749 120.400 0.061 0.000 2.364 12 K HA -0.229 4.096 4.320 0.008 0.000 0.265 12 K C -0.917 175.755 176.600 0.120 0.000 1.189 12 K CA 0.853 57.170 56.287 0.050 0.000 1.224 12 K CB -0.775 31.745 32.500 0.033 0.000 0.813 12 K HN 0.073 8.347 8.250 0.040 0.000 0.490 13 M N 1.551 121.230 119.600 0.132 0.000 3.138 13 M HA 0.020 4.583 4.480 0.139 0.000 0.195 13 M C -2.867 173.614 176.300 0.302 0.000 0.650 13 M CA -1.690 53.741 55.300 0.219 0.000 0.910 13 M CB 1.202 34.011 32.600 0.348 0.000 1.400 13 M HN -0.318 8.012 8.290 0.066 0.000 0.597 14 P HA 0.142 4.767 4.420 0.144 -0.118 0.211 14 P C -0.911 176.431 177.300 0.069 0.000 1.183 14 P CA 1.113 64.210 63.100 -0.004 0.000 0.901 14 P CB 0.827 32.300 31.700 -0.379 0.000 0.762 15 W N -6.218 115.011 121.300 -0.119 0.000 2.982 15 W HA -0.114 4.357 4.660 -0.314 0.000 0.239 15 W C -1.167 175.321 176.519 -0.053 0.000 1.303 15 W CA -2.184 55.014 57.345 -0.245 0.000 1.448 15 W CB -1.145 27.988 29.460 -0.546 0.000 1.133 15 W HN -0.289 7.505 8.180 -0.642 0.000 0.698 16 F N 0.788 120.952 119.950 0.357 0.000 2.809 16 F HA 0.586 5.343 4.527 0.029 -0.212 0.369 16 F C -1.911 174.006 175.800 0.194 0.000 1.225 16 F CA -1.814 56.268 58.000 0.136 0.000 1.201 16 F CB 0.685 39.663 39.000 -0.035 0.000 1.527 16 F HN -0.673 7.869 8.300 0.652 0.150 0.565 17 H N 5.701 124.611 119.070 -0.267 0.000 2.595 17 H HA 0.314 4.841 4.556 -0.049 0.000 0.313 17 H C -0.703 174.429 175.328 -0.325 0.000 1.023 17 H CA -0.808 55.133 56.048 -0.179 0.000 1.218 17 H CB 2.995 32.701 29.762 -0.093 0.000 1.403 17 H HN -0.494 7.753 8.280 -0.055 0.000 0.477 18 G N 2.678 111.335 108.800 -0.239 0.000 3.496 18 G HA2 -0.011 3.750 3.960 -0.333 0.000 0.273 18 G HA3 -0.011 3.921 3.960 -0.181 -0.080 0.273 18 G C -1.383 173.466 174.900 -0.086 0.000 1.279 18 G CA -0.018 44.948 45.100 -0.224 0.000 1.041 18 G HN 0.601 8.789 8.290 -0.170 0.000 0.539 19 K N -0.236 120.137 120.400 -0.045 0.000 2.410 19 K HA 0.078 4.391 4.320 -0.012 0.000 0.204 19 K C -0.264 176.340 176.600 0.007 0.000 1.268 19 K CA 0.177 56.459 56.287 -0.007 0.000 0.896 19 K CB 1.201 33.708 32.500 0.010 0.000 1.401 19 K HN -0.319 7.787 8.250 -0.026 0.128 0.479 20 I N -2.427 118.161 120.570 0.030 0.000 3.279 20 I HA -0.299 3.883 4.170 0.019 0.000 0.294 20 I C 0.595 176.710 176.117 -0.002 0.000 1.263 20 I CA 1.046 62.356 61.300 0.016 0.000 1.389 20 I CB 0.219 38.225 38.000 0.011 0.000 1.329 20 I HN -0.127 8.126 8.210 0.072 0.000 0.594 21 S N 1.891 117.590 115.700 -0.002 0.000 2.346 21 S HA -0.141 4.324 4.470 -0.009 0.000 0.204 21 S C 0.376 174.970 174.600 -0.011 0.000 1.008 21 S CA 2.174 60.368 58.200 -0.009 0.000 0.925 21 S CB 0.569 63.760 63.200 -0.014 0.000 0.903 21 S HN 0.313 8.623 8.310 0.000 0.000 0.537 22 R N -2.718 117.777 120.500 -0.009 0.000 2.305 22 R HA 0.010 4.388 4.340 0.063 0.000 0.040 22 R C 0.295 176.616 176.300 0.036 0.000 0.818 22 R CA 1.278 57.377 56.100 -0.002 0.000 3.145 22 R CB 0.275 30.503 30.300 -0.119 0.000 1.118 22 R HN -0.307 8.027 8.270 -0.007 -0.068 0.538 23 E N 0.126 120.317 120.200 -0.016 0.000 2.051 23 E HA -0.177 4.354 4.350 0.031 -0.163 0.189 23 E C 1.002 177.616 176.600 0.023 0.000 0.979 23 E CA 2.472 58.876 56.400 0.006 0.000 0.803 23 E CB -0.629 29.058 29.700 -0.023 0.000 0.761 23 E HN 0.278 8.617 8.360 -0.036 0.000 0.451 24 E N -1.591 118.613 120.200 0.007 0.000 2.114 24 E HA -0.357 3.992 4.350 -0.001 0.000 0.199 24 E C 2.233 178.833 176.600 -0.001 0.000 1.008 24 E CA 3.291 59.692 56.400 0.001 0.000 0.810 24 E CB -1.110 28.590 29.700 -0.001 0.000 0.739 24 E HN 0.654 9.013 8.360 -0.002 0.000 0.456 25 S N -3.104 112.603 115.700 0.012 0.000 2.446 25 S HA -0.161 4.284 4.470 -0.041 0.000 0.225 25 S C 1.339 175.950 174.600 0.018 0.000 1.016 25 S CA 2.297 60.496 58.200 -0.003 0.000 0.943 25 S CB -0.432 62.769 63.200 0.002 0.000 0.786 25 S HN 0.043 8.273 8.310 0.026 0.095 0.508 26 E N 2.599 122.843 120.200 0.073 0.000 2.285 26 E HA -0.244 4.133 4.350 0.046 0.000 0.194 26 E C 1.961 178.582 176.600 0.035 0.000 0.997 26 E CA 2.381 58.830 56.400 0.082 0.000 0.845 26 E CB -0.228 29.588 29.700 0.193 0.000 0.782 26 E HN -0.440 7.810 8.360 0.090 0.164 0.491 27 Q N -2.385 117.427 119.800 0.020 0.000 2.269 27 Q HA -0.142 4.203 4.340 0.009 0.000 0.201 27 Q C 2.333 178.327 176.000 -0.010 0.000 0.946 27 Q CA 2.236 58.042 55.803 0.005 0.000 0.877 27 Q CB -0.157 28.581 28.738 0.001 0.000 0.963 27 Q HN 0.407 8.459 8.270 0.021 0.230 0.472 28 I N 1.103 121.661 120.570 -0.020 0.000 2.315 28 I HA -0.384 3.762 4.170 -0.039 0.000 0.248 28 I C 1.509 177.603 176.117 -0.039 0.000 1.117 28 I CA 3.848 65.124 61.300 -0.041 0.000 1.404 28 I CB 0.046 38.005 38.000 -0.067 0.000 1.071 28 I HN -0.601 7.478 8.210 -0.014 0.122 0.419 29 V N -0.856 119.042 119.914 -0.027 0.000 2.594 29 V HA -0.276 3.937 4.120 -0.029 -0.111 0.253 29 V C 1.199 177.285 176.094 -0.012 0.000 1.069 29 V CA 3.368 65.656 62.300 -0.021 0.000 1.082 29 V CB -0.355 31.459 31.823 -0.014 0.000 0.680 29 V HN 0.095 8.078 8.190 -0.019 0.195 0.469 30 L N -3.502 117.716 121.223 -0.009 0.000 2.079 30 L HA -0.260 4.079 4.340 -0.003 0.000 0.210 30 L C 1.071 177.933 176.870 -0.012 0.000 1.081 30 L CA 2.601 57.437 54.840 -0.006 0.000 0.752 30 L CB -0.324 41.733 42.059 -0.003 0.000 0.896 30 L HN -0.811 7.317 8.230 -0.008 0.097 0.433 31 I N -4.024 116.534 120.570 -0.019 0.000 2.094 31 I HA -0.193 3.965 4.170 -0.019 0.000 0.234 31 I C 1.120 177.223 176.117 -0.023 0.000 1.063 31 I CA 1.079 62.365 61.300 -0.023 0.000 1.328 31 I CB -0.550 37.431 38.000 -0.032 0.000 1.058 31 I HN -0.728 7.333 8.210 -0.022 0.136 0.400 32 G N -3.221 105.562 108.800 -0.030 0.000 2.371 32 G HA2 0.234 4.180 3.960 -0.023 0.000 0.326 32 G HA3 0.234 4.171 3.960 -0.039 0.000 0.326 32 G C -2.232 172.660 174.900 -0.013 0.000 1.127 32 G CA -1.045 44.039 45.100 -0.027 0.000 0.885 32 G HN -0.072 8.196 8.290 -0.036 0.000 0.477 33 S N 3.413 119.112 115.700 -0.002 0.000 4.106 33 S HA -0.173 4.315 4.470 0.031 0.000 0.267 33 S C 0.144 174.750 174.600 0.010 0.000 1.206 33 S CA 0.607 58.817 58.200 0.017 0.000 2.041 33 S CB -0.666 62.547 63.200 0.022 0.000 1.268 33 S HN 0.106 8.412 8.310 -0.006 0.000 0.247 34 K N 0.653 121.056 120.400 0.004 0.000 6.888 34 K HA -0.298 4.005 4.320 -0.027 0.000 0.474 34 K C 0.748 177.339 176.600 -0.014 0.000 0.356 34 K CA 2.415 58.694 56.287 -0.014 0.000 1.962 34 K CB -1.548 30.945 32.500 -0.012 0.000 0.628 34 K HN 0.463 8.718 8.250 0.008 0.000 0.782 35 T N 0.621 115.180 114.554 0.008 0.000 3.139 35 T HA -0.289 4.065 4.350 0.005 0.000 0.267 35 T C 0.163 174.884 174.700 0.035 0.000 1.164 35 T CA 1.918 64.029 62.100 0.018 0.000 1.075 35 T CB -0.610 68.276 68.868 0.030 0.000 0.904 35 T HN 0.163 8.293 8.240 0.012 0.117 0.540 36 N N -0.311 118.411 118.700 0.037 0.000 2.438 36 N HA -0.519 4.627 4.740 0.102 -0.346 0.295 36 N C -0.719 174.862 175.510 0.118 0.000 1.416 36 N CA 0.966 54.067 53.050 0.084 0.000 0.646 36 N CB -0.404 38.123 38.487 0.067 0.000 0.955 36 N HN -0.550 7.692 8.380 0.020 0.150 0.502 37 G N 0.535 109.422 108.800 0.147 0.000 3.272 37 G HA2 -0.242 4.047 3.960 0.148 0.000 0.219 37 G HA3 -0.242 3.807 3.960 0.149 0.000 0.219 37 G C -1.883 173.181 174.900 0.273 0.000 0.952 37 G CA -0.158 45.044 45.100 0.170 0.000 0.833 37 G HN -0.024 8.356 8.290 0.150 0.000 0.608 38 K N 2.679 123.213 120.400 0.224 0.000 2.295 38 K HA 0.466 5.157 4.320 0.291 -0.197 0.270 38 K C -1.585 175.227 176.600 0.352 0.000 1.011 38 K CA 0.466 56.898 56.287 0.242 0.000 0.953 38 K CB 1.423 33.985 32.500 0.103 0.000 0.956 38 K HN -0.463 7.882 8.250 0.159 0.000 0.477 39 F N -0.115 119.899 119.950 0.106 0.000 2.741 39 F HA 0.839 5.533 4.527 0.055 -0.134 0.311 39 F C -2.942 172.942 175.800 0.140 0.000 1.149 39 F CA -2.214 55.846 58.000 0.101 0.000 0.930 39 F CB 3.951 43.019 39.000 0.113 0.000 1.312 39 F HN 0.869 9.120 8.300 0.094 0.105 0.450 40 L N -4.612 116.633 121.223 0.038 0.000 2.614 40 L HA 0.437 4.745 4.340 -0.179 -0.075 0.264 40 L C -2.417 174.491 176.870 0.063 0.000 0.940 40 L CA -0.017 54.790 54.840 -0.056 0.000 0.903 40 L CB 3.492 45.496 42.059 -0.091 0.000 1.306 40 L HN 0.886 9.132 8.230 0.225 0.118 0.410 41 I N 2.933 123.532 120.570 0.049 0.000 2.612 41 I HA 0.318 4.514 4.170 0.042 0.000 0.295 41 I C -1.861 174.118 176.117 -0.230 0.000 1.011 41 I CA -2.280 59.006 61.300 -0.023 0.000 1.326 41 I CB 3.537 41.526 38.000 -0.019 0.000 1.427 41 I HN 0.909 9.065 8.210 0.046 0.082 0.537 42 R N 7.067 127.424 120.500 -0.237 0.000 2.575 42 R HA 0.403 4.532 4.340 -0.553 -0.121 0.293 42 R C -2.454 173.588 176.300 -0.431 0.000 0.983 42 R CA -1.191 54.694 56.100 -0.357 0.000 0.887 42 R CB 3.413 33.633 30.300 -0.133 0.000 1.184 42 R HN -0.300 7.906 8.270 -0.107 0.000 0.445 43 A N 5.180 127.564 122.820 -0.727 0.000 2.550 43 A HA 0.311 4.404 4.320 -0.378 0.000 0.282 43 A C -1.747 175.557 177.584 -0.467 0.000 1.071 43 A CA -0.018 51.506 52.037 -0.855 0.000 0.838 43 A CB 2.039 20.017 19.000 -1.704 0.000 1.361 43 A HN 0.379 8.022 8.150 -0.846 0.000 0.408 44 R N 2.810 123.262 120.500 -0.080 0.000 2.696 44 R HA 0.033 4.350 4.340 -0.038 0.000 0.218 44 R C -1.049 175.329 176.300 0.130 0.000 1.202 44 R CA 0.027 56.140 56.100 0.022 0.000 1.043 44 R CB 1.244 31.580 30.300 0.061 0.000 1.292 44 R HN 0.217 8.544 8.270 0.094 0.000 0.521 45 D N -4.195 116.281 120.400 0.126 0.000 2.634 45 D HA 0.099 4.859 4.640 0.200 0.000 0.236 45 D C -1.049 175.312 176.300 0.101 0.000 1.323 45 D CA 0.821 54.907 54.000 0.143 0.000 0.884 45 D CB 0.192 41.069 40.800 0.128 0.000 1.496 45 D HN 0.176 8.601 8.370 0.091 0.000 0.525 46 N N 2.658 121.417 118.700 0.098 0.000 2.467 46 N HA 0.004 4.780 4.740 0.059 0.000 0.316 46 N C -1.867 173.675 175.510 0.052 0.000 0.649 46 N CA 0.204 53.292 53.050 0.064 0.000 0.731 46 N CB 0.510 39.028 38.487 0.051 0.000 2.323 46 N HN 0.059 8.512 8.380 0.123 0.000 1.339 47 N N 0.416 119.149 118.700 0.054 0.000 4.091 47 N HA 0.034 4.788 4.740 0.023 0.000 0.196 47 N C -1.277 174.250 175.510 0.027 0.000 1.048 47 N CA 0.422 53.491 53.050 0.031 0.000 1.120 47 N CB 1.486 39.985 38.487 0.020 0.000 1.637 47 N HN 0.315 8.737 8.380 0.070 0.000 0.727 48 G N 4.478 113.279 108.800 0.001 0.000 2.217 48 G HA2 0.037 3.989 3.960 -0.013 0.000 0.126 48 G HA3 0.037 4.008 3.960 0.018 0.000 0.126 48 G C -1.862 173.001 174.900 -0.062 0.000 1.293 48 G CA -0.297 44.798 45.100 -0.008 0.000 1.219 48 G HN 0.130 8.411 8.290 -0.015 0.000 0.477 49 S N 0.799 116.476 115.700 -0.039 0.000 2.588 49 S HA 0.226 4.460 4.470 -0.394 0.000 0.269 49 S C -1.680 172.960 174.600 0.067 0.000 1.157 49 S CA -0.602 57.509 58.200 -0.147 0.000 0.824 49 S CB 1.992 65.128 63.200 -0.106 0.000 1.126 49 S HN -0.121 8.204 8.310 0.026 0.000 0.464 50 Y N -0.369 119.934 120.300 0.005 0.000 2.408 50 Y HA 0.469 5.073 4.550 -0.029 -0.071 0.324 50 Y C -0.298 175.608 175.900 0.010 0.000 1.302 50 Y CA -3.369 54.726 58.100 -0.008 0.000 1.384 50 Y CB 1.397 39.854 38.460 -0.006 0.000 1.367 50 Y HN -0.400 7.649 8.280 -0.384 0.000 0.525 51 A N -2.510 120.432 122.820 0.203 0.000 2.560 51 A HA 0.445 5.109 4.320 0.170 -0.243 0.300 51 A C -2.119 175.551 177.584 0.143 0.000 1.062 51 A CA -0.128 52.005 52.037 0.160 0.000 0.767 51 A CB 2.894 21.978 19.000 0.140 0.000 1.288 51 A HN 0.452 8.705 8.150 0.172 0.000 0.396 52 L N 1.843 123.175 121.223 0.182 0.000 2.367 52 L HA 0.268 4.696 4.340 0.147 0.000 0.275 52 L C -2.047 174.930 176.870 0.178 0.000 1.129 52 L CA -0.287 54.669 54.840 0.193 0.000 0.839 52 L CB 1.477 43.673 42.059 0.228 0.000 1.133 52 L HN 0.735 9.012 8.230 0.214 0.081 0.453 53 C N 8.166 127.540 119.300 0.124 0.000 2.344 53 C HA 0.689 5.213 4.460 -0.229 -0.202 0.326 53 C C -1.737 173.269 174.990 0.027 0.000 1.201 53 C CA -1.304 57.679 59.018 -0.058 0.000 1.410 53 C CB 1.589 29.295 27.740 -0.057 0.000 2.070 53 C HN 0.071 8.398 8.230 0.162 0.000 0.445 54 L N 0.650 121.871 121.223 -0.003 0.000 2.277 54 L HA 0.627 5.103 4.340 0.143 -0.050 0.254 54 L C -2.919 173.967 176.870 0.026 0.000 1.044 54 L CA -2.142 52.766 54.840 0.115 0.000 0.842 54 L CB 2.967 45.176 42.059 0.250 0.000 1.422 54 L HN 0.208 8.369 8.230 -0.115 0.000 0.422 55 L N -2.907 118.369 121.223 0.087 0.000 2.365 55 L HA 0.459 4.824 4.340 0.041 0.000 0.273 55 L C -1.430 175.530 176.870 0.149 0.000 1.000 55 L CA -1.521 53.364 54.840 0.074 0.000 0.819 55 L CB 3.620 45.704 42.059 0.042 0.000 1.284 55 L HN -0.040 8.270 8.230 0.134 0.000 0.418 56 H N 7.132 126.218 119.070 0.026 0.000 2.663 56 H HA -0.097 4.486 4.556 0.046 0.000 0.319 56 H C 0.719 176.064 175.328 0.029 0.000 1.063 56 H CA 2.059 58.128 56.048 0.034 0.000 1.393 56 H CB 1.564 31.345 29.762 0.032 0.000 1.550 56 H HN -0.299 8.095 8.280 0.190 0.000 0.689 57 E N -2.496 117.466 120.200 -0.396 0.000 2.603 57 E HA 0.141 4.330 4.350 -0.268 0.000 0.211 57 E C -0.592 175.923 176.600 -0.142 0.000 0.995 57 E CA -0.290 55.889 56.400 -0.368 0.000 0.990 57 E CB 0.819 30.173 29.700 -0.576 0.000 1.036 57 E HN 0.240 8.457 8.360 -0.237 0.000 0.475 58 G N -1.961 106.804 108.800 -0.058 0.000 2.321 58 G HA2 -0.157 3.795 3.960 -0.013 0.000 0.219 58 G HA3 -0.157 3.786 3.960 -0.030 0.000 0.219 58 G C -1.364 173.543 174.900 0.012 0.000 1.057 58 G CA -0.133 44.956 45.100 -0.020 0.000 0.849 58 G HN 0.115 8.323 8.290 -0.024 0.067 0.520 59 K N -0.444 119.979 120.400 0.038 0.000 2.716 59 K HA 0.233 4.575 4.320 0.038 0.000 0.249 59 K C -1.266 175.359 176.600 0.041 0.000 1.004 59 K CA -1.330 54.987 56.287 0.051 0.000 0.968 59 K CB 1.503 34.050 32.500 0.077 0.000 1.214 59 K HN -0.414 7.865 8.250 0.048 0.000 0.476 60 V N 5.275 125.199 119.914 0.016 0.000 2.740 60 V HA -0.080 4.124 4.120 -0.058 -0.119 0.303 60 V C -0.725 175.297 176.094 -0.121 0.000 1.054 60 V CA 0.215 62.484 62.300 -0.052 0.000 1.106 60 V CB 0.599 32.409 31.823 -0.022 0.000 0.957 60 V HN 0.294 8.501 8.190 0.029 0.000 0.486 61 L N 7.081 128.108 121.223 -0.327 0.000 2.283 61 L HA 0.488 4.713 4.340 -0.192 0.000 0.259 61 L C -1.718 174.619 176.870 -0.887 0.000 1.027 61 L CA -1.426 53.161 54.840 -0.422 0.000 0.828 61 L CB 4.164 46.017 42.059 -0.343 0.000 1.380 61 L HN 1.002 8.939 8.230 -0.308 0.107 0.425 62 H N -2.673 116.142 119.070 -0.425 0.000 2.894 62 H HA 0.801 5.492 4.556 -0.174 -0.239 0.367 62 H C -0.852 174.166 175.328 -0.516 0.000 1.144 62 H CA -1.149 54.712 56.048 -0.311 0.000 1.180 62 H CB 3.784 33.462 29.762 -0.141 0.000 1.758 62 H HN -0.013 8.004 8.280 -0.439 0.000 0.541 63 Y N 1.025 121.409 120.300 0.141 0.000 2.346 63 Y HA 0.169 4.777 4.550 0.097 0.000 0.332 63 Y C -1.490 174.462 175.900 0.086 0.000 0.985 63 Y CA -1.356 56.804 58.100 0.100 0.000 1.112 63 Y CB 2.901 41.414 38.460 0.088 0.000 1.170 63 Y HN 1.221 9.482 8.280 0.166 0.118 0.447 64 R N 3.073 123.703 120.500 0.217 0.000 2.570 64 R HA -0.002 4.533 4.340 0.123 -0.121 0.277 64 R C -1.024 175.349 176.300 0.122 0.000 1.039 64 R CA 0.615 56.796 56.100 0.134 0.000 1.065 64 R CB 0.079 30.430 30.300 0.084 0.000 0.964 64 R HN 0.491 8.890 8.270 0.215 0.000 0.428 65 I N 3.294 123.922 120.570 0.096 0.000 2.468 65 I HA 0.484 4.840 4.170 0.057 -0.151 0.285 65 I C -1.987 174.126 176.117 -0.006 0.000 1.039 65 I CA -0.647 60.696 61.300 0.072 0.000 1.074 65 I CB 2.998 41.069 38.000 0.119 0.000 1.228 65 I HN 0.672 8.832 8.210 0.101 0.111 0.436 66 D N 3.900 124.281 120.400 -0.031 0.000 2.677 66 D HA 0.175 4.702 4.640 -0.188 0.000 0.298 66 D C -2.234 174.034 176.300 -0.053 0.000 1.250 66 D CA -1.920 52.019 54.000 -0.100 0.000 0.888 66 D CB 2.927 43.662 40.800 -0.109 0.000 1.397 66 D HN 0.317 8.686 8.370 -0.002 0.000 0.461 67 K N -0.242 120.116 120.400 -0.069 0.000 2.842 67 K HA 0.253 4.669 4.320 -0.020 -0.108 0.310 67 K C -1.075 175.504 176.600 -0.035 0.000 0.992 67 K CA -0.774 55.490 56.287 -0.037 0.000 1.207 67 K CB 1.469 33.949 32.500 -0.034 0.000 1.478 67 K HN 0.086 8.272 8.250 -0.107 0.000 0.601 68 D N -0.870 119.513 120.400 -0.029 0.000 2.997 68 D HA 0.129 4.753 4.640 -0.027 0.000 0.362 68 D C -1.585 174.701 176.300 -0.023 0.000 1.298 68 D CA -0.352 53.632 54.000 -0.027 0.000 0.756 68 D CB 0.494 41.278 40.800 -0.027 0.000 1.216 68 D HN 0.022 8.376 8.370 -0.025 0.000 0.496 69 K N -3.428 116.958 120.400 -0.025 0.000 2.960 69 K HA -0.323 3.984 4.320 -0.020 0.000 0.259 69 K C -0.510 176.081 176.600 -0.015 0.000 1.025 69 K CA 1.364 57.639 56.287 -0.020 0.000 0.756 69 K CB -2.321 30.169 32.500 -0.018 0.000 1.221 69 K HN 0.568 8.799 8.250 -0.031 0.000 0.483 70 T N -1.893 112.652 114.554 -0.016 0.000 2.978 70 T HA 0.029 4.373 4.350 -0.011 0.000 0.248 70 T C 0.399 175.095 174.700 -0.007 0.000 1.018 70 T CA 0.984 63.077 62.100 -0.012 0.000 1.026 70 T CB 0.784 69.641 68.868 -0.017 0.000 1.032 70 T HN -0.250 8.013 8.240 -0.018 -0.034 0.485 71 G N -1.077 107.719 108.800 -0.005 0.000 2.253 71 G HA2 -0.276 3.686 3.960 0.004 0.000 0.209 71 G HA3 -0.276 3.688 3.960 0.007 0.000 0.209 71 G C -1.155 173.754 174.900 0.015 0.000 0.997 71 G CA -0.295 44.808 45.100 0.005 0.000 0.640 71 G HN -0.136 8.147 8.290 -0.011 0.000 0.496 72 K N 0.678 121.083 120.400 0.009 0.000 2.130 72 K HA 0.094 4.439 4.320 0.041 0.000 0.268 72 K C -0.900 175.715 176.600 0.025 0.000 0.983 72 K CA -1.318 54.983 56.287 0.023 0.000 0.893 72 K CB 1.407 33.911 32.500 0.007 0.000 1.066 72 K HN -0.506 7.673 8.250 -0.002 0.070 0.450 73 L N 1.481 122.742 121.223 0.062 0.000 2.453 73 L HA 0.236 4.592 4.340 0.026 0.000 0.261 73 L C -0.677 176.234 176.870 0.068 0.000 1.179 73 L CA 0.072 54.952 54.840 0.067 0.000 0.813 73 L CB 0.472 42.606 42.059 0.126 0.000 1.110 73 L HN -0.212 8.069 8.230 0.086 0.000 0.466 74 S N -2.533 113.195 115.700 0.046 0.000 2.680 74 S HA 0.248 4.776 4.470 0.096 0.000 0.276 74 S C -2.240 172.375 174.600 0.026 0.000 1.189 74 S CA -0.454 57.769 58.200 0.039 0.000 0.909 74 S CB 1.564 64.756 63.200 -0.013 0.000 1.227 74 S HN 0.443 8.657 8.310 0.029 0.113 0.501 75 I N -1.183 119.399 120.570 0.019 0.000 2.722 75 I HA 0.516 4.707 4.170 0.035 0.000 0.295 75 I C -2.656 173.475 176.117 0.023 0.000 1.161 75 I CA -2.824 58.493 61.300 0.029 0.000 1.032 75 I CB 3.201 41.219 38.000 0.030 0.000 1.244 75 I HN 0.533 8.643 8.210 0.008 0.104 0.421 76 P HA -0.201 4.226 4.420 0.012 0.000 0.210 76 P C 0.430 177.744 177.300 0.023 0.000 1.185 76 P CA 1.905 65.021 63.100 0.026 0.000 0.924 76 P CB 0.439 32.163 31.700 0.041 0.000 0.786 77 E N -2.457 117.766 120.200 0.038 0.000 2.170 77 E HA 0.016 4.376 4.350 0.016 0.000 0.191 77 E C 1.414 178.020 176.600 0.010 0.000 0.981 77 E CA 1.343 57.757 56.400 0.023 0.000 0.830 77 E CB -0.497 29.226 29.700 0.039 0.000 0.775 77 E HN 0.257 8.654 8.360 0.061 0.000 0.470 78 G N 1.059 109.872 108.800 0.022 0.000 2.434 78 G HA2 -0.185 3.829 3.960 0.090 0.000 0.150 78 G HA3 -0.185 3.844 3.960 0.115 0.000 0.150 78 G C -0.529 174.445 174.900 0.123 0.000 1.744 78 G CA 0.797 45.958 45.100 0.101 0.000 0.973 78 G HN 0.065 8.371 8.290 0.025 0.000 0.397 79 K N -2.083 118.404 120.400 0.144 0.000 1.720 79 K HA 0.195 4.492 4.320 -0.039 0.000 0.280 79 K C -2.171 174.356 176.600 -0.122 0.000 0.884 79 K CA -0.631 55.653 56.287 -0.005 0.000 0.689 79 K CB 1.932 34.435 32.500 0.006 0.000 2.795 79 K HN -0.233 8.109 8.250 0.153 0.000 0.998 80 K N -1.056 119.090 120.400 -0.423 0.000 2.565 80 K HA 0.205 4.443 4.320 -0.136 0.000 0.251 80 K C -1.192 174.960 176.600 -0.747 0.000 0.956 80 K CA -0.256 55.812 56.287 -0.364 0.000 0.809 80 K CB 2.725 35.069 32.500 -0.260 0.000 1.267 80 K HN 0.038 7.832 8.250 -0.760 0.000 0.438 81 F N 3.085 122.973 119.950 -0.103 0.000 2.675 81 F HA 0.272 4.748 4.527 -0.085 0.000 0.324 81 F C -1.293 174.483 175.800 -0.040 0.000 1.106 81 F CA -0.282 57.665 58.000 -0.087 0.000 0.970 81 F CB 3.211 42.137 39.000 -0.123 0.000 1.385 81 F HN 0.768 8.998 8.300 0.077 0.116 0.489 82 D N -2.436 118.101 120.400 0.227 0.000 2.110 82 D HA -0.063 4.628 4.640 0.086 0.000 0.202 82 D C -0.210 176.169 176.300 0.133 0.000 0.975 82 D CA 3.254 57.332 54.000 0.130 0.000 0.839 82 D CB 0.350 41.215 40.800 0.108 0.000 0.996 82 D HN 0.167 8.730 8.370 0.323 0.000 0.464 83 T N -6.911 107.735 114.554 0.153 0.000 2.812 83 T HA 0.135 4.574 4.350 0.148 0.000 0.294 83 T C -0.352 174.398 174.700 0.084 0.000 1.159 83 T CA -1.414 60.771 62.100 0.141 0.000 1.008 83 T CB 1.943 70.907 68.868 0.161 0.000 1.289 83 T HN -0.534 7.810 8.240 0.175 0.000 0.514 84 L N -0.909 120.349 121.223 0.059 0.000 2.642 84 L HA -0.135 4.137 4.340 -0.113 0.000 0.236 84 L C 0.785 177.519 176.870 -0.226 0.000 1.169 84 L CA 2.599 57.391 54.840 -0.079 0.000 0.851 84 L CB -0.584 41.466 42.059 -0.014 0.000 0.968 84 L HN 0.563 8.859 8.230 0.110 0.000 0.453 85 W N -1.622 119.553 121.300 -0.208 0.000 2.640 85 W HA -0.089 4.404 4.660 -0.277 0.000 0.268 85 W C 1.471 177.830 176.519 -0.266 0.000 1.263 85 W CA 3.020 60.224 57.345 -0.236 0.000 1.344 85 W CB 0.691 30.045 29.460 -0.176 0.000 1.093 85 W HN -0.688 7.482 8.180 0.181 0.118 0.603 86 Q N -1.074 118.713 119.800 -0.021 0.000 2.165 86 Q HA -0.114 4.187 4.340 -0.064 0.000 0.197 86 Q C 2.500 177.988 176.000 -0.853 0.000 0.952 86 Q CA 1.857 57.570 55.803 -0.150 0.000 0.848 86 Q CB 0.013 28.849 28.738 0.163 0.000 0.931 86 Q HN 0.094 8.228 8.270 0.036 0.157 0.470 87 L N 0.225 120.798 121.223 -1.083 0.000 2.201 87 L HA -0.232 1.628 4.340 -4.133 0.000 0.212 87 L C 1.736 177.911 176.870 -1.158 0.000 1.105 87 L CA 2.949 56.659 54.840 -1.884 0.000 0.775 87 L CB -0.184 41.310 42.059 -0.941 0.000 0.913 87 L HN 0.336 8.265 8.230 -0.501 0.000 0.440 88 V N -1.354 118.135 119.914 -0.707 0.000 2.331 88 V HA -0.386 3.401 4.120 -0.555 0.000 0.242 88 V C 1.434 177.193 176.094 -0.558 0.000 1.034 88 V CA 4.198 66.156 62.300 -0.570 0.000 1.027 88 V CB -0.010 31.493 31.823 -0.533 0.000 0.667 88 V HN -0.661 6.977 8.190 -0.581 0.203 0.457 89 E N -0.343 119.562 120.200 -0.492 0.000 2.077 89 E HA -0.418 3.703 4.350 -0.381 0.000 0.193 89 E C 2.129 178.086 176.600 -1.072 0.000 0.989 89 E CA 2.883 58.989 56.400 -0.491 0.000 0.800 89 E CB -0.788 28.793 29.700 -0.197 0.000 0.746 89 E HN -0.240 7.746 8.360 -0.415 0.125 0.452 90 H N 0.445 118.931 119.070 -0.973 0.000 2.267 90 H HA -0.322 3.246 4.556 -1.648 0.000 0.297 90 H C 2.656 177.590 175.328 -0.656 0.000 1.080 90 H CA 3.968 59.446 56.048 -0.951 0.000 1.278 90 H CB 0.340 29.903 29.762 -0.332 0.000 1.365 90 H HN 0.311 8.100 8.280 -0.609 0.126 0.489 91 Y N -1.161 118.828 120.300 -0.517 0.000 2.403 91 Y HA -0.055 4.538 4.550 -0.170 -0.145 0.291 91 Y C 2.206 177.837 175.900 -0.448 0.000 1.143 91 Y CA 1.569 59.438 58.100 -0.385 0.000 1.257 91 Y CB -1.047 37.153 38.460 -0.434 0.000 0.984 91 Y HN -0.430 7.608 8.280 -0.226 0.107 0.550 92 S N -1.896 113.550 115.700 -0.424 0.000 2.500 92 S HA -0.382 3.920 4.470 -0.280 0.000 0.239 92 S C 0.595 175.225 174.600 0.050 0.000 0.989 92 S CA 2.207 60.263 58.200 -0.239 0.000 0.951 92 S CB -0.171 62.931 63.200 -0.164 0.000 0.759 92 S HN 0.317 8.092 8.310 -0.564 0.197 0.523 93 Y N -2.088 118.150 120.300 -0.104 0.000 2.190 93 Y HA -0.075 4.430 4.550 -0.074 0.000 0.290 93 Y C 0.614 176.445 175.900 -0.115 0.000 1.115 93 Y CA 0.462 58.493 58.100 -0.114 0.000 1.107 93 Y CB 0.584 38.921 38.460 -0.206 0.000 1.033 93 Y HN -0.027 7.850 8.280 -0.396 0.166 0.502 94 K N -4.449 115.965 120.400 0.022 0.000 2.263 94 K HA 0.350 4.629 4.320 -0.069 0.000 0.249 94 K C -0.841 175.565 176.600 -0.323 0.000 1.076 94 K CA -2.480 53.745 56.287 -0.102 0.000 0.884 94 K CB 2.430 34.890 32.500 -0.066 0.000 1.394 94 K HN -0.510 7.750 8.250 0.018 0.000 0.476 95 A N -0.531 122.082 122.820 -0.346 0.000 1.903 95 A HA -0.218 3.780 4.320 -0.536 0.000 0.213 95 A C 0.909 177.940 177.584 -0.920 0.000 1.185 95 A CA 2.129 53.855 52.037 -0.517 0.000 0.628 95 A CB -0.329 18.500 19.000 -0.284 0.000 0.830 95 A HN 0.355 8.372 8.150 -0.221 0.000 0.446 96 D N -4.856 115.222 120.400 -0.537 0.000 2.705 96 D HA -0.233 4.291 4.640 -0.194 0.000 0.187 96 D C 0.157 176.294 176.300 -0.271 0.000 1.015 96 D CA 1.767 55.520 54.000 -0.412 0.000 1.030 96 D CB -0.544 39.865 40.800 -0.651 0.000 1.100 96 D HN 0.340 8.512 8.370 -0.330 0.000 0.439 97 G N -5.755 102.849 108.800 -0.326 0.000 3.751 97 G HA2 -0.181 3.691 3.960 -0.148 0.000 0.216 97 G HA3 -0.181 3.677 3.960 -0.171 0.000 0.216 97 G C -0.600 174.141 174.900 -0.265 0.000 0.911 97 G CA -0.307 44.664 45.100 -0.215 0.000 0.869 97 G HN -0.417 7.454 8.290 -0.427 0.163 0.462 98 L N -0.236 120.759 121.223 -0.381 0.000 2.424 98 L HA -0.302 3.611 4.340 -0.712 0.000 0.274 98 L C 0.871 177.684 176.870 -0.095 0.000 1.284 98 L CA 0.467 55.108 54.840 -0.332 0.000 0.819 98 L CB 0.254 42.191 42.059 -0.203 0.000 1.081 98 L HN -0.602 7.237 8.230 -0.471 0.109 0.577 99 L N -1.083 120.183 121.223 0.072 0.000 2.056 99 L HA -0.187 4.117 4.340 -0.060 0.000 0.207 99 L C 0.825 177.617 176.870 -0.130 0.000 1.078 99 L CA 2.208 57.018 54.840 -0.050 0.000 0.749 99 L CB -0.418 41.596 42.059 -0.076 0.000 0.901 99 L HN -0.011 8.376 8.230 0.262 0.000 0.433 100 R N -5.558 114.910 120.500 -0.053 0.000 2.692 100 R HA 0.009 4.312 4.340 -0.062 0.000 0.269 100 R C -1.507 174.767 176.300 -0.043 0.000 1.030 100 R CA -1.502 54.578 56.100 -0.032 0.000 0.882 100 R CB 2.233 32.570 30.300 0.062 0.000 1.250 100 R HN -0.700 7.575 8.270 0.007 0.000 0.465 101 V N 0.780 120.659 119.914 -0.059 0.000 3.803 101 V HA -0.219 3.781 4.120 -0.179 0.013 0.300 101 V C -0.109 175.948 176.094 -0.062 0.000 1.111 101 V CA 1.174 63.417 62.300 -0.094 0.000 1.189 101 V CB 0.340 32.132 31.823 -0.051 0.000 1.118 101 V HN 0.203 8.368 8.190 -0.042 0.000 0.486 102 L N -1.888 119.257 121.223 -0.130 0.000 2.358 102 L HA 0.373 4.860 4.340 -0.004 -0.149 0.268 102 L C 0.312 177.232 176.870 0.084 0.000 1.032 102 L CA -0.069 54.691 54.840 -0.133 0.000 0.805 102 L CB 1.424 43.039 42.059 -0.741 0.000 1.253 102 L HN -0.389 7.744 8.230 -0.161 0.000 0.452 103 T N 0.015 114.744 114.554 0.291 0.000 3.367 103 T HA 0.120 4.609 4.350 0.232 0.000 0.273 103 T C -1.565 173.355 174.700 0.366 0.000 0.879 103 T CA 0.577 62.843 62.100 0.275 0.000 0.952 103 T CB 3.211 72.186 68.868 0.179 0.000 1.236 103 T HN 0.556 9.026 8.240 0.478 0.057 0.532 104 V N 2.350 122.532 119.914 0.446 0.000 2.971 104 V HA 0.545 4.799 4.120 0.224 0.000 0.309 104 V C -2.957 173.180 176.094 0.072 0.000 1.130 104 V CA -3.962 58.486 62.300 0.248 0.000 0.964 104 V CB 3.238 35.121 31.823 0.101 0.000 1.029 104 V HN -0.391 8.022 8.190 0.538 0.100 0.427 105 P HA 0.509 4.739 4.420 -0.695 -0.226 0.276 105 P C -0.931 176.190 177.300 -0.300 0.000 1.235 105 P CA -0.728 62.104 63.100 -0.448 0.000 0.772 105 P CB 0.010 31.222 31.700 -0.813 0.000 0.871 106 C N 3.385 122.526 119.300 -0.265 0.000 2.684 106 C HA -0.195 4.188 4.460 -0.128 0.000 0.283 106 C C -0.317 174.560 174.990 -0.189 0.000 1.346 106 C CA 0.040 58.960 59.018 -0.163 0.000 1.707 106 C CB 1.098 28.780 27.740 -0.096 0.000 2.137 106 C HN 0.640 8.572 8.230 -0.333 0.099 0.544 107 Q N -0.400 119.268 119.800 -0.220 0.000 2.448 107 Q HA -0.279 3.910 4.340 -0.251 0.000 0.336 107 Q C -0.402 175.402 176.000 -0.327 0.000 1.277 107 Q CA 1.435 57.050 55.803 -0.314 0.000 1.033 107 Q CB 0.471 28.920 28.738 -0.481 0.000 1.286 107 Q HN 0.021 8.173 8.270 -0.196 0.000 0.448 108 K N -0.889 119.300 120.400 -0.353 0.000 2.170 108 K HA -0.259 3.964 4.320 -0.162 0.000 0.241 108 K C 0.387 176.875 176.600 -0.187 0.000 1.071 108 K CA 1.212 57.365 56.287 -0.224 0.000 0.822 108 K CB 0.556 32.964 32.500 -0.152 0.000 1.097 108 K HN 0.192 8.206 8.250 -0.393 0.000 0.522 109 I N -2.534 117.990 120.570 -0.076 0.000 6.716 109 I HA -0.100 4.043 4.170 -0.046 0.000 0.217 109 I C 1.193 177.347 176.117 0.062 0.000 0.799 109 I CA 0.833 62.117 61.300 -0.026 0.000 2.008 109 I CB 0.513 38.489 38.000 -0.040 0.000 1.333 109 I HN 0.161 8.332 8.210 -0.065 0.000 0.480 110 G N -2.032 106.787 108.800 0.032 0.000 2.710 110 G HA2 0.228 4.234 3.960 0.077 0.000 0.198 110 G HA3 0.228 4.205 3.960 0.029 0.000 0.198 110 G C -0.105 174.809 174.900 0.024 0.000 1.797 110 G CA 0.614 45.739 45.100 0.043 0.000 0.759 110 G HN -0.112 8.181 8.290 0.004 0.000 0.808 111 T N 1.091 115.651 114.554 0.010 0.000 3.000 111 T HA 0.056 4.411 4.350 0.008 0.000 0.233 111 T C 0.775 175.474 174.700 -0.001 0.000 1.036 111 T CA 0.506 62.608 62.100 0.005 0.000 1.333 111 T CB 0.176 69.045 68.868 0.002 0.000 1.048 111 T HN -0.272 7.972 8.240 0.007 0.000 0.425 112 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 112 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 112 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 112 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 112 Q HN 0.000 8.267 8.270 -0.004 0.000 0.481