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 2kx4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADFDNLFDA AIARADETIR GYMGTSATIT SGEQSGAVIR GVFDDPENIS DATA SEQUENCE YAGQGVRVEG SSPSLFVRTD EVRQLRRGDT LTIGEENFWV DRVSPDDGGS DATA SEQUENCE CHLWLGRGVP PAVNRRR 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 M HA 0.000 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 1.120 123.954 122.820 0.023 0.000 2.557 2 A HA 1.003 5.347 4.320 0.039 0.000 0.292 2 A C -2.136 175.481 177.584 0.055 0.000 1.139 2 A CA -0.499 51.560 52.037 0.037 0.000 0.665 2 A CB 2.044 21.061 19.000 0.028 0.000 1.285 2 A HN 0.660 8.824 8.150 0.022 0.000 0.433 3 D N -2.184 118.271 120.400 0.092 0.000 2.768 3 D HA 0.691 5.397 4.640 0.110 0.000 0.327 3 D C -2.057 174.404 176.300 0.267 0.000 1.302 3 D CA 0.326 54.402 54.000 0.127 0.000 0.897 3 D CB 2.615 43.465 40.800 0.084 0.000 1.420 3 D HN 0.235 8.667 8.370 0.103 0.000 0.494 4 F N -0.162 119.791 119.950 0.004 0.000 2.799 4 F HA 0.270 4.800 4.527 0.004 0.000 0.316 4 F C -1.818 173.986 175.800 0.008 0.000 1.155 4 F CA -0.216 57.788 58.000 0.006 0.000 0.916 4 F CB 2.173 41.177 39.000 0.007 0.000 1.294 4 F HN 0.019 8.431 8.300 0.186 0.000 0.447 5 D N 0.744 120.840 120.400 -0.507 0.000 2.768 5 D HA 0.252 4.826 4.640 -0.109 0.000 0.327 5 D C -2.270 173.796 176.300 -0.390 0.000 1.302 5 D CA -0.353 53.471 54.000 -0.292 0.000 0.897 5 D CB 3.091 43.775 40.800 -0.193 0.000 1.420 5 D HN 0.172 7.733 8.370 -1.349 0.000 0.494 6 N N -1.455 117.139 118.700 -0.177 0.000 2.934 6 N HA 0.608 5.243 4.740 -0.176 0.000 0.253 6 N C -1.851 173.632 175.510 -0.045 0.000 1.466 6 N CA -0.190 52.794 53.050 -0.110 0.000 0.858 6 N CB 2.327 40.806 38.487 -0.014 0.000 1.459 6 N HN 0.288 8.601 8.380 -0.112 0.000 0.532 7 L N -3.550 117.676 121.223 0.006 0.000 3.133 7 L HA 0.749 5.154 4.340 0.109 0.000 0.289 7 L C -1.811 175.139 176.870 0.133 0.000 1.012 7 L CA -0.800 54.053 54.840 0.022 0.000 1.001 7 L CB 1.441 43.418 42.059 -0.136 0.000 1.580 7 L HN 0.390 8.628 8.230 0.015 0.000 0.373 8 F N -3.829 116.107 119.950 -0.024 0.000 2.726 8 F HA 0.992 5.510 4.527 -0.015 0.000 0.324 8 F C -1.577 174.214 175.800 -0.015 0.000 1.140 8 F CA -0.526 57.464 58.000 -0.016 0.000 0.964 8 F CB 2.186 41.179 39.000 -0.011 0.000 1.399 8 F HN 0.355 8.311 8.300 -0.575 0.000 0.491 9 D N -1.243 119.260 120.400 0.171 0.000 2.713 9 D HA 0.608 5.227 4.640 -0.035 0.000 0.306 9 D C -1.632 174.743 176.300 0.125 0.000 1.299 9 D CA -0.269 53.764 54.000 0.054 0.000 0.823 9 D CB 2.617 43.408 40.800 -0.014 0.000 1.353 9 D HN 0.720 9.276 8.370 0.311 0.000 0.447 10 A N -0.758 122.103 122.820 0.068 0.000 2.486 10 A HA 0.435 4.799 4.320 0.073 0.000 0.277 10 A C -1.927 175.677 177.584 0.033 0.000 1.282 10 A CA -0.423 51.652 52.037 0.062 0.000 0.784 10 A CB 1.351 20.391 19.000 0.066 0.000 1.350 10 A HN 0.186 8.355 8.150 0.032 0.000 0.454 11 A N -0.588 122.248 122.820 0.028 0.000 2.459 11 A HA 0.531 4.859 4.320 0.013 0.000 0.296 11 A C -1.332 176.261 177.584 0.014 0.000 1.039 11 A CA 0.025 52.073 52.037 0.017 0.000 0.698 11 A CB 0.681 19.690 19.000 0.016 0.000 1.261 11 A HN 0.149 8.318 8.150 0.031 0.000 0.405 12 I N 0.419 120.995 120.570 0.010 0.000 3.911 12 I HA 0.451 4.627 4.170 0.009 0.000 0.262 12 I C -0.623 175.497 176.117 0.006 0.000 1.097 12 I CA -1.242 60.063 61.300 0.008 0.000 1.318 12 I CB 1.243 39.247 38.000 0.007 0.000 1.350 12 I HN 0.294 8.509 8.210 0.008 0.000 0.439 13 A N 0.945 123.768 122.820 0.004 0.000 2.486 13 A HA 0.464 4.785 4.320 0.003 0.000 0.300 13 A C -1.010 176.575 177.584 0.002 0.000 1.048 13 A CA -0.222 51.817 52.037 0.003 0.000 0.696 13 A CB 1.358 20.360 19.000 0.003 0.000 1.278 13 A HN 0.088 8.241 8.150 0.004 0.000 0.405 14 R N -0.230 120.270 120.500 0.001 0.000 2.870 14 R HA 0.515 4.855 4.340 0.000 0.000 0.262 14 R C -0.921 175.379 176.300 0.000 0.000 1.112 14 R CA -0.659 55.441 56.100 0.000 0.000 0.976 14 R CB 1.672 31.971 30.300 -0.000 0.000 1.261 14 R HN 0.450 8.721 8.270 0.001 0.000 0.453 15 A N -0.142 122.678 122.820 -0.000 0.000 2.464 15 A HA 0.708 5.028 4.320 0.000 0.000 0.268 15 A C -1.577 176.006 177.584 -0.000 0.000 1.244 15 A CA -0.006 52.031 52.037 -0.000 0.000 0.871 15 A CB 2.039 21.039 19.000 -0.000 0.000 1.400 15 A HN 0.375 8.524 8.150 -0.000 0.000 0.455 16 D N -2.476 117.924 120.400 0.000 0.000 2.652 16 D HA 0.597 5.237 4.640 -0.000 0.000 0.285 16 D C -1.546 174.754 176.300 0.001 0.000 1.173 16 D CA 0.213 54.214 54.000 0.000 0.000 0.981 16 D CB 2.252 43.053 40.800 0.001 0.000 1.440 16 D HN 0.610 8.980 8.370 0.000 0.000 0.485 17 E N -1.388 118.813 120.200 0.001 0.000 2.421 17 E HA 0.193 4.544 4.350 0.003 0.000 0.276 17 E C -1.823 174.779 176.600 0.003 0.000 1.154 17 E CA -0.792 55.609 56.400 0.002 0.000 0.883 17 E CB 1.652 31.353 29.700 0.001 0.000 1.429 17 E HN 0.123 8.484 8.360 0.001 0.000 0.436 18 T N -1.183 113.374 114.554 0.005 0.000 2.903 18 T HA 0.352 4.705 4.350 0.005 0.000 0.299 18 T C -0.644 174.061 174.700 0.008 0.000 1.093 18 T CA -0.122 61.982 62.100 0.007 0.000 1.002 18 T CB 1.486 70.359 68.868 0.008 0.000 1.127 18 T HN -0.036 8.207 8.240 0.005 0.000 0.488 19 I N 1.906 122.482 120.570 0.009 0.000 2.540 19 I HA 0.153 4.331 4.170 0.014 0.000 0.280 19 I C -1.034 175.094 176.117 0.017 0.000 1.083 19 I CA 0.387 61.694 61.300 0.012 0.000 1.080 19 I CB -0.042 37.961 38.000 0.005 0.000 1.205 19 I HN 0.248 8.464 8.210 0.009 0.000 0.459 20 R N 7.865 128.382 120.500 0.027 0.000 2.633 20 R HA 0.146 4.512 4.340 0.042 0.000 0.256 20 R C -1.087 175.246 176.300 0.056 0.000 1.131 20 R CA 0.105 56.229 56.100 0.040 0.000 0.994 20 R CB 1.969 32.289 30.300 0.034 0.000 1.261 20 R HN 0.373 8.660 8.270 0.027 0.000 0.446 21 G N 4.737 113.590 108.800 0.087 0.000 2.348 21 G HA2 -0.090 3.921 3.960 0.084 0.000 0.196 21 G HA3 -0.090 3.918 3.960 0.079 0.000 0.196 21 G C -3.246 171.761 174.900 0.178 0.000 2.862 21 G CA 0.126 45.286 45.100 0.101 0.000 0.802 21 G HN 0.207 8.558 8.290 0.101 0.000 0.500 22 Y N 1.577 121.888 120.300 0.018 0.000 2.379 22 Y HA 0.370 4.932 4.550 0.020 0.000 0.342 22 Y C -1.866 174.046 175.900 0.020 0.000 1.126 22 Y CA -0.301 57.810 58.100 0.018 0.000 1.310 22 Y CB 0.860 39.327 38.460 0.012 0.000 1.115 22 Y HN -0.274 8.106 8.280 0.166 0.000 0.505 23 M N 4.036 123.448 119.600 -0.313 0.000 2.394 23 M HA 0.283 4.544 4.480 -0.364 0.000 0.203 23 M C -0.266 175.851 176.300 -0.305 0.000 1.713 23 M CA 0.623 55.745 55.300 -0.297 0.000 1.063 23 M CB 1.512 34.054 32.600 -0.097 0.000 1.431 23 M HN -0.054 8.127 8.290 -0.183 0.000 0.572 24 G N -1.379 107.320 108.800 -0.168 0.000 3.157 24 G HA2 0.217 4.078 3.960 -0.165 0.000 0.206 24 G HA3 0.217 4.159 3.960 -0.030 0.000 0.206 24 G C -1.190 173.656 174.900 -0.089 0.000 1.903 24 G CA -0.628 44.402 45.100 -0.117 0.000 0.771 24 G HN -0.455 7.773 8.290 -0.103 0.000 0.750 25 T N 3.942 118.494 114.554 -0.004 0.000 2.837 25 T HA 0.163 4.530 4.350 0.027 0.000 0.285 25 T C -0.568 174.174 174.700 0.070 0.000 0.984 25 T CA -0.684 61.439 62.100 0.038 0.000 1.049 25 T CB 0.925 69.832 68.868 0.066 0.000 0.947 25 T HN 0.102 8.361 8.240 0.032 0.000 0.472 26 S N 7.012 122.765 115.700 0.089 0.000 2.488 26 S HA -0.090 4.438 4.470 0.096 0.000 0.278 26 S C -1.416 173.227 174.600 0.071 0.000 1.259 26 S CA 1.078 59.334 58.200 0.092 0.000 1.061 26 S CB -0.011 63.250 63.200 0.101 0.000 0.910 26 S HN 0.420 8.786 8.310 0.093 0.000 0.491 27 A N 4.459 127.314 122.820 0.058 0.000 2.566 27 A HA 0.292 4.625 4.320 0.022 0.000 0.292 27 A C -2.222 175.373 177.584 0.018 0.000 1.112 27 A CA -0.725 51.333 52.037 0.035 0.000 0.707 27 A CB 3.883 22.912 19.000 0.048 0.000 1.302 27 A HN 0.486 8.673 8.150 0.062 0.000 0.409 28 T N 3.011 117.560 114.554 -0.008 0.000 3.150 28 T HA 0.482 4.993 4.350 0.002 -0.160 0.383 28 T C -0.680 174.007 174.700 -0.021 0.000 1.313 28 T CA -0.712 61.380 62.100 -0.012 0.000 1.235 28 T CB 0.522 69.377 68.868 -0.021 0.000 1.088 28 T HN -0.190 8.033 8.240 -0.028 0.000 0.556 29 I N 2.388 122.956 120.570 -0.003 0.000 2.906 29 I HA -0.246 3.924 4.170 0.000 0.000 0.302 29 I C -1.162 174.952 176.117 -0.005 0.000 1.220 29 I CA 0.675 61.976 61.300 0.002 0.000 1.441 29 I CB -0.691 37.319 38.000 0.017 0.000 1.336 29 I HN -0.092 8.123 8.210 0.008 0.000 0.565 30 T N 8.532 123.082 114.554 -0.007 0.000 3.313 30 T HA 0.208 4.557 4.350 -0.002 0.000 0.333 30 T C -1.973 172.737 174.700 0.015 0.000 0.904 30 T CA 0.170 62.266 62.100 -0.006 0.000 1.079 30 T CB 1.352 70.203 68.868 -0.029 0.000 1.017 30 T HN 0.086 8.324 8.240 -0.003 0.000 0.471 31 S N 6.330 122.045 115.700 0.025 0.000 2.204 31 S HA 0.207 4.710 4.470 0.054 0.000 0.147 31 S C -1.185 173.425 174.600 0.017 0.000 1.711 31 S CA -0.354 57.869 58.200 0.038 0.000 1.274 31 S CB 0.211 63.443 63.200 0.054 0.000 1.257 31 S HN 0.004 8.324 8.310 0.017 0.000 0.404 32 G N 1.568 110.376 108.800 0.012 0.000 2.466 32 G HA2 0.100 4.060 3.960 0.000 0.000 0.291 32 G HA3 0.100 4.061 3.960 0.001 0.000 0.291 32 G C -1.087 173.816 174.900 0.004 0.000 1.460 32 G CA 0.244 45.346 45.100 0.004 0.000 0.791 32 G HN -0.866 7.433 8.290 0.016 0.000 0.505 33 E N -2.306 117.894 120.200 0.001 0.000 2.284 33 E HA -0.269 4.083 4.350 0.003 0.000 0.200 33 E C -0.110 176.490 176.600 0.000 0.000 1.008 33 E CA 1.423 57.824 56.400 0.001 0.000 0.829 33 E CB 0.388 30.088 29.700 -0.001 0.000 0.744 33 E HN -0.091 8.268 8.360 -0.002 0.000 0.491 34 Q N -1.299 118.500 119.800 -0.001 0.000 3.091 34 Q HA 0.092 4.430 4.340 -0.003 0.000 0.203 34 Q C -1.772 174.227 176.000 -0.003 0.000 0.768 34 Q CA 0.131 55.933 55.803 -0.002 0.000 0.955 34 Q CB 0.837 29.574 28.738 -0.002 0.000 1.533 34 Q HN -0.579 7.638 8.270 -0.001 0.053 0.472 35 S N 4.063 119.761 115.700 -0.003 0.000 2.651 35 S HA 0.346 4.814 4.470 -0.002 0.000 0.279 35 S C -2.040 172.556 174.600 -0.006 0.000 1.148 35 S CA -0.050 58.148 58.200 -0.003 0.000 0.837 35 S CB 2.831 66.031 63.200 0.000 0.000 1.138 35 S HN 0.330 8.637 8.310 -0.004 0.000 0.478 36 G N -0.062 108.735 108.800 -0.004 0.000 3.288 36 G HA2 0.027 4.158 3.960 -0.010 0.000 0.285 36 G HA3 0.027 3.981 3.960 -0.009 0.000 0.285 36 G C -2.458 172.441 174.900 -0.002 0.000 3.680 36 G CA 0.568 45.664 45.100 -0.007 0.000 0.508 36 G HN -0.192 8.097 8.290 -0.002 0.000 0.300 37 A N 2.865 125.686 122.820 0.001 0.000 2.452 37 A HA 0.477 4.800 4.320 0.006 0.000 0.285 37 A C -1.922 175.668 177.584 0.010 0.000 1.209 37 A CA -1.486 50.555 52.037 0.006 0.000 0.940 37 A CB 2.181 21.186 19.000 0.009 0.000 1.440 37 A HN 0.128 8.279 8.150 0.001 0.000 0.480 38 V N -0.083 119.841 119.914 0.016 0.000 2.383 38 V HA 0.223 4.357 4.120 0.023 0.000 0.275 38 V C -1.324 174.787 176.094 0.028 0.000 1.036 38 V CA -0.909 61.405 62.300 0.024 0.000 0.889 38 V CB 0.949 32.789 31.823 0.028 0.000 0.985 38 V HN -0.018 8.181 8.190 0.015 0.000 0.459 39 I N 8.479 129.068 120.570 0.033 0.000 2.769 39 I HA 0.335 4.528 4.170 0.038 0.000 0.298 39 I C -2.601 173.547 176.117 0.051 0.000 1.128 39 I CA -2.411 58.912 61.300 0.039 0.000 1.031 39 I CB 4.172 42.193 38.000 0.035 0.000 1.235 39 I HN 0.423 8.651 8.210 0.031 0.000 0.423 40 R N 6.079 126.613 120.500 0.058 0.000 2.666 40 R HA 0.498 5.084 4.340 0.070 -0.204 0.275 40 R C -1.154 175.205 176.300 0.098 0.000 1.266 40 R CA -1.590 54.552 56.100 0.070 0.000 1.401 40 R CB -0.014 30.320 30.300 0.057 0.000 1.145 40 R HN 0.266 8.568 8.270 0.053 0.000 0.581 41 G N -0.683 108.180 108.800 0.106 0.000 2.524 41 G HA2 0.328 4.634 3.960 0.173 0.000 0.310 41 G HA3 0.328 4.365 3.960 0.129 0.000 0.310 41 G C -2.412 172.591 174.900 0.172 0.000 1.279 41 G CA -1.453 43.734 45.100 0.144 0.000 0.974 41 G HN -0.428 7.916 8.290 0.090 0.000 0.484 42 V N 1.359 121.403 119.914 0.216 0.000 2.656 42 V HA 0.429 4.704 4.120 0.259 0.000 0.307 42 V C -1.919 174.341 176.094 0.278 0.000 1.051 42 V CA -2.678 59.757 62.300 0.225 0.000 0.893 42 V CB 3.462 35.353 31.823 0.113 0.000 0.999 42 V HN -0.345 8.074 8.190 0.247 -0.081 0.426 43 F N 7.317 127.344 119.950 0.128 0.000 2.411 43 F HA 0.895 5.767 4.527 0.154 -0.253 0.350 43 F C -1.521 174.338 175.800 0.098 0.000 1.114 43 F CA -3.093 54.995 58.000 0.145 0.000 1.135 43 F CB 1.203 40.335 39.000 0.219 0.000 1.120 43 F HN 0.168 8.882 8.300 0.690 0.000 0.495 44 D N 6.248 126.564 120.400 -0.140 0.000 2.344 44 D HA 0.117 4.479 4.640 -0.464 0.000 0.239 44 D C -1.309 174.908 176.300 -0.139 0.000 1.064 44 D CA -0.218 53.639 54.000 -0.240 0.000 0.829 44 D CB 2.908 43.668 40.800 -0.067 0.000 1.129 44 D HN 0.420 8.810 8.370 0.074 0.025 0.506 45 D N 3.620 123.901 120.400 -0.198 0.000 2.228 45 D HA 0.314 4.942 4.640 -0.020 0.000 0.247 45 D C -0.330 175.937 176.300 -0.055 0.000 0.995 45 D CA -3.105 50.854 54.000 -0.068 0.000 0.903 45 D CB 2.372 43.162 40.800 -0.017 0.000 1.205 45 D HN 0.198 8.371 8.370 -0.327 0.000 0.459 46 P HA -0.012 4.392 4.420 -0.026 0.000 0.216 46 P C -0.891 176.395 177.300 -0.025 0.000 1.153 46 P CA 0.710 63.793 63.100 -0.028 0.000 0.844 46 P CB 0.696 32.377 31.700 -0.032 0.000 0.787 47 E N -2.443 117.746 120.200 -0.019 0.000 2.558 47 E HA 0.018 4.361 4.350 -0.011 0.000 0.345 47 E C -1.058 175.544 176.600 0.003 0.000 0.928 47 E CA 0.207 56.602 56.400 -0.008 0.000 0.774 47 E CB 0.182 29.881 29.700 -0.003 0.000 1.462 47 E HN -0.399 7.950 8.360 -0.018 0.000 0.387 48 N N 4.167 122.873 118.700 0.011 0.000 2.192 48 N HA -0.259 4.500 4.740 0.032 0.000 0.188 48 N C -0.221 175.307 175.510 0.030 0.000 1.013 48 N CA 2.160 55.227 53.050 0.028 0.000 0.863 48 N CB 0.375 38.887 38.487 0.041 0.000 0.990 48 N HN 0.373 8.755 8.380 0.002 0.000 0.430 49 I N -0.015 120.579 120.570 0.041 0.000 2.294 49 I HA 0.008 4.240 4.170 0.104 0.000 0.295 49 I C -1.128 175.038 176.117 0.081 0.000 1.098 49 I CA 0.166 61.513 61.300 0.077 0.000 1.277 49 I CB -0.549 37.496 38.000 0.074 0.000 1.434 49 I HN -0.492 7.707 8.210 0.031 0.030 0.498 50 S N 7.715 123.464 115.700 0.082 0.000 2.537 50 S HA 0.180 4.717 4.470 0.112 0.000 0.270 50 S C -1.436 173.177 174.600 0.022 0.000 1.142 50 S CA -0.474 57.765 58.200 0.064 0.000 0.870 50 S CB 1.504 64.698 63.200 -0.011 0.000 1.112 50 S HN 0.010 8.352 8.310 0.053 0.000 0.466 51 Y N 2.164 122.462 120.300 -0.003 0.000 2.728 51 Y HA 0.143 4.693 4.550 -0.001 0.000 0.330 51 Y C -0.960 174.938 175.900 -0.005 0.000 1.234 51 Y CA 0.333 58.431 58.100 -0.002 0.000 1.070 51 Y CB 1.245 39.704 38.460 -0.001 0.000 1.300 51 Y HN -0.078 8.306 8.280 0.174 0.000 0.467 52 A N 0.010 122.948 122.820 0.196 0.000 1.878 52 A HA 0.115 4.480 4.320 0.074 0.000 0.188 52 A C -1.012 176.631 177.584 0.099 0.000 2.104 52 A CA 0.205 52.302 52.037 0.100 0.000 1.140 52 A CB 0.423 19.454 19.000 0.051 0.000 1.057 52 A HN 0.146 8.476 8.150 0.300 0.000 0.646 53 G N -1.823 107.039 108.800 0.104 0.000 2.828 53 G HA2 -0.156 3.847 3.960 0.071 0.000 0.226 53 G HA3 -0.156 3.833 3.960 0.048 0.000 0.226 53 G C -1.217 173.715 174.900 0.054 0.000 1.090 53 G CA -0.301 44.840 45.100 0.069 0.000 1.035 53 G HN -0.161 8.201 8.290 0.119 0.000 0.578 54 Q N -3.321 116.520 119.800 0.067 0.000 2.461 54 Q HA -0.419 3.951 4.340 0.051 0.000 0.264 54 Q C -0.190 175.829 176.000 0.031 0.000 1.085 54 Q CA 0.661 56.492 55.803 0.047 0.000 1.006 54 Q CB -0.999 27.762 28.738 0.040 0.000 1.437 54 Q HN -0.004 8.325 8.270 0.097 0.000 0.514 55 G N -2.350 106.468 108.800 0.029 0.000 2.760 55 G HA2 -0.132 3.838 3.960 0.017 0.000 0.214 55 G HA3 -0.132 3.839 3.960 0.019 0.000 0.214 55 G C -0.631 174.278 174.900 0.015 0.000 1.212 55 G CA -0.035 45.077 45.100 0.019 0.000 0.858 55 G HN 0.177 8.459 8.290 0.037 0.031 0.611 56 V N 1.288 121.210 119.914 0.013 0.000 2.843 56 V HA -0.038 4.085 4.120 0.005 0.000 0.305 56 V C 0.613 176.710 176.094 0.005 0.000 1.065 56 V CA -0.275 62.029 62.300 0.006 0.000 1.116 56 V CB 1.138 32.961 31.823 0.001 0.000 0.968 56 V HN -0.508 7.692 8.190 0.016 0.000 0.487 57 R N 2.969 123.471 120.500 0.003 0.000 2.156 57 R HA 0.083 4.426 4.340 0.005 0.000 0.207 57 R C -0.436 175.863 176.300 -0.001 0.000 1.040 57 R CA 0.533 56.635 56.100 0.003 0.000 1.013 57 R CB 0.359 30.663 30.300 0.005 0.000 0.931 57 R HN 0.125 8.396 8.270 0.003 0.000 0.465 58 V N 0.615 120.527 119.914 -0.003 0.000 2.577 58 V HA 0.209 4.324 4.120 -0.009 0.000 0.303 58 V C -1.371 174.715 176.094 -0.014 0.000 1.042 58 V CA -1.496 60.799 62.300 -0.007 0.000 0.872 58 V CB 1.866 33.689 31.823 -0.001 0.000 0.998 58 V HN -0.603 7.586 8.190 -0.002 0.000 0.423 59 E N 6.752 126.937 120.200 -0.025 0.000 2.254 59 E HA 0.298 4.630 4.350 -0.030 0.000 0.258 59 E C -0.916 175.661 176.600 -0.040 0.000 1.033 59 E CA -1.083 55.296 56.400 -0.035 0.000 0.893 59 E CB 2.110 31.780 29.700 -0.050 0.000 1.204 59 E HN 0.163 8.507 8.360 -0.026 0.000 0.425 60 G N -0.856 107.915 108.800 -0.049 0.000 2.643 60 G HA2 0.365 4.290 3.960 -0.058 0.000 0.305 60 G HA3 0.365 4.293 3.960 -0.053 0.000 0.305 60 G C -1.262 173.590 174.900 -0.081 0.000 1.387 60 G CA -0.176 44.888 45.100 -0.060 0.000 0.982 60 G HN -0.017 8.243 8.290 -0.050 0.000 0.501 61 S N 2.667 118.303 115.700 -0.107 0.000 2.668 61 S HA 0.091 4.497 4.470 -0.106 0.000 0.277 61 S C -0.878 173.610 174.600 -0.187 0.000 1.170 61 S CA -0.145 57.980 58.200 -0.126 0.000 0.994 61 S CB 1.496 64.629 63.200 -0.113 0.000 1.051 61 S HN 0.049 8.291 8.310 -0.113 0.000 0.484 62 S N 5.032 120.637 115.700 -0.157 0.000 2.664 62 S HA 0.479 4.763 4.470 -0.309 0.000 0.262 62 S C -1.911 172.644 174.600 -0.074 0.000 1.229 62 S CA -2.148 55.947 58.200 -0.176 0.000 1.151 62 S CB 1.418 64.548 63.200 -0.117 0.000 1.054 62 S HN 0.029 8.267 8.310 -0.120 0.000 0.483 63 P HA 0.205 4.751 4.420 0.041 -0.101 0.282 63 P C -1.421 175.944 177.300 0.108 0.000 1.286 63 P CA -0.403 62.724 63.100 0.045 0.000 0.777 63 P CB 1.032 32.833 31.700 0.169 0.000 1.184 64 S N -2.622 113.160 115.700 0.137 0.000 2.549 64 S HA 0.287 5.016 4.470 0.166 -0.159 0.297 64 S C -1.036 173.673 174.600 0.182 0.000 1.115 64 S CA -1.459 56.842 58.200 0.169 0.000 1.059 64 S CB 1.783 65.104 63.200 0.201 0.000 1.046 64 S HN 0.039 8.348 8.310 0.101 0.062 0.506 65 L N 6.523 127.842 121.223 0.160 0.000 2.305 65 L HA 0.910 5.689 4.340 0.229 -0.302 0.284 65 L C -2.221 174.759 176.870 0.182 0.000 1.013 65 L CA -1.399 53.548 54.840 0.179 0.000 0.819 65 L CB 3.033 45.170 42.059 0.131 0.000 1.227 65 L HN 0.006 8.301 8.230 0.109 0.000 0.417 66 F N 8.824 128.822 119.950 0.081 0.000 2.361 66 F HA 0.992 5.811 4.527 0.092 -0.238 0.364 66 F C -1.435 174.393 175.800 0.045 0.000 1.120 66 F CA -2.176 55.862 58.000 0.063 0.000 1.102 66 F CB 1.836 40.852 39.000 0.026 0.000 1.183 66 F HN -0.134 8.434 8.300 0.331 -0.070 0.476 67 V N 1.895 121.753 119.914 -0.094 0.000 3.181 67 V HA 0.563 4.878 4.120 0.123 -0.121 0.308 67 V C -2.565 173.458 176.094 -0.119 0.000 1.214 67 V CA -3.385 58.909 62.300 -0.009 0.000 1.053 67 V CB 3.892 35.720 31.823 0.009 0.000 1.069 67 V HN 0.473 8.469 8.190 -0.324 0.000 0.441 68 R N -0.415 120.067 120.500 -0.030 0.000 2.428 68 R HA 0.364 4.696 4.340 -0.080 -0.040 0.294 68 R C 0.813 177.088 176.300 -0.041 0.000 1.000 68 R CA -1.376 54.701 56.100 -0.039 0.000 0.960 68 R CB 2.093 32.399 30.300 0.009 0.000 1.076 68 R HN 0.455 8.734 8.270 0.015 0.000 0.475 69 T N 4.227 118.751 114.554 -0.050 0.000 2.680 69 T HA -0.423 3.896 4.350 -0.052 0.000 0.268 69 T C 0.699 175.385 174.700 -0.024 0.000 1.033 69 T CA 3.885 65.960 62.100 -0.041 0.000 1.152 69 T CB -0.267 68.579 68.868 -0.036 0.000 0.859 69 T HN 0.576 8.781 8.240 -0.057 0.000 0.452 70 D N 1.224 121.616 120.400 -0.013 0.000 2.084 70 D HA -0.268 4.368 4.640 -0.006 0.000 0.196 70 D C 2.041 178.341 176.300 -0.001 0.000 0.985 70 D CA 4.197 58.194 54.000 -0.005 0.000 0.826 70 D CB -1.091 39.710 40.800 0.001 0.000 0.978 70 D HN 0.078 8.434 8.370 -0.013 0.007 0.456 71 E N -0.559 119.643 120.200 0.004 0.000 2.130 71 E HA -0.297 4.214 4.350 0.015 -0.152 0.196 71 E C 2.003 178.607 176.600 0.008 0.000 0.998 71 E CA 2.804 59.211 56.400 0.012 0.000 0.806 71 E CB -0.461 29.253 29.700 0.022 0.000 0.738 71 E HN -0.019 8.343 8.360 0.003 0.000 0.459 72 V N -1.921 117.992 119.914 -0.003 0.000 2.951 72 V HA -0.174 3.950 4.120 0.005 0.000 0.255 72 V C 1.738 177.828 176.094 -0.007 0.000 1.088 72 V CA 1.654 63.951 62.300 -0.005 0.000 1.109 72 V CB 0.311 32.120 31.823 -0.023 0.000 0.724 72 V HN 0.263 8.436 8.190 -0.011 0.011 0.471 73 R N 0.517 121.012 120.500 -0.009 0.000 2.075 73 R HA -0.276 4.057 4.340 -0.012 0.000 0.232 73 R C 1.526 177.824 176.300 -0.004 0.000 1.126 73 R CA 2.806 58.901 56.100 -0.009 0.000 0.963 73 R CB -0.468 29.826 30.300 -0.010 0.000 0.858 73 R HN -0.158 7.862 8.270 -0.010 0.244 0.435 74 Q N -3.228 116.572 119.800 0.001 0.000 2.297 74 Q HA -0.237 4.104 4.340 0.002 0.000 0.208 74 Q C 0.336 176.338 176.000 0.004 0.000 0.981 74 Q CA 1.916 57.721 55.803 0.003 0.000 0.876 74 Q CB -0.075 28.667 28.738 0.007 0.000 0.921 74 Q HN -0.473 7.797 8.270 0.001 0.000 0.446 75 L N -4.485 116.741 121.223 0.005 0.000 2.492 75 L HA 0.127 4.471 4.340 0.007 0.000 0.263 75 L C -1.110 175.762 176.870 0.003 0.000 1.062 75 L CA -1.084 53.760 54.840 0.007 0.000 0.817 75 L CB 1.948 44.017 42.059 0.016 0.000 1.441 75 L HN -0.832 7.229 8.230 0.004 0.171 0.493 76 R N -2.102 118.400 120.500 0.004 0.000 2.944 76 R HA 0.264 4.600 4.340 -0.007 0.000 0.233 76 R C -0.287 176.014 176.300 0.001 0.000 1.346 76 R CA -1.177 54.921 56.100 -0.004 0.000 1.082 76 R CB 1.369 31.662 30.300 -0.011 0.000 1.434 76 R HN -0.314 8.160 8.270 0.009 -0.199 0.510 77 R N -0.060 120.435 120.500 -0.010 0.000 2.248 77 R HA -0.109 4.237 4.340 0.010 0.000 0.328 77 R C 0.534 176.825 176.300 -0.015 0.000 1.067 77 R CA 1.135 57.231 56.100 -0.006 0.000 0.924 77 R CB -0.458 29.831 30.300 -0.019 0.000 1.013 77 R HN 0.343 8.603 8.270 -0.017 0.000 0.454 78 G N 4.340 113.162 108.800 0.037 0.000 2.141 78 G HA2 -0.346 3.679 3.960 0.109 0.000 0.164 78 G HA3 -0.346 3.530 3.960 -0.140 0.000 0.164 78 G C -1.148 173.798 174.900 0.078 0.000 1.009 78 G CA -0.607 44.497 45.100 0.007 0.000 0.677 78 G HN 0.495 8.833 8.290 0.080 0.000 0.508 79 D N 1.105 121.581 120.400 0.126 0.000 2.336 79 D HA 0.042 4.736 4.640 0.090 0.000 0.249 79 D C -0.471 175.960 176.300 0.217 0.000 1.213 79 D CA 0.511 54.586 54.000 0.125 0.000 0.870 79 D CB 0.857 41.701 40.800 0.073 0.000 1.076 79 D HN -0.573 7.863 8.370 0.110 0.000 0.483 80 T N 6.609 121.319 114.554 0.259 0.000 2.723 80 T HA 0.091 4.811 4.350 0.322 -0.176 0.297 80 T C -0.837 173.926 174.700 0.105 0.000 0.925 80 T CA -0.923 61.345 62.100 0.281 0.000 1.030 80 T CB -0.005 69.103 68.868 0.400 0.000 0.905 80 T HN 0.242 8.606 8.240 0.207 0.000 0.502 81 L N 4.718 125.977 121.223 0.059 0.000 2.289 81 L HA 0.470 4.897 4.340 -0.017 -0.098 0.285 81 L C -0.569 176.204 176.870 -0.162 0.000 1.049 81 L CA -1.231 53.597 54.840 -0.019 0.000 0.804 81 L CB 0.633 42.703 42.059 0.019 0.000 1.195 81 L HN 0.027 8.255 8.230 0.103 0.063 0.428 82 T N 5.316 119.754 114.554 -0.194 0.000 2.794 82 T HA 0.140 4.286 4.350 -0.597 -0.154 0.304 82 T C -1.236 173.320 174.700 -0.240 0.000 0.973 82 T CA -0.641 61.259 62.100 -0.332 0.000 0.972 82 T CB -0.255 68.463 68.868 -0.251 0.000 0.952 82 T HN 0.042 8.210 8.240 -0.119 0.000 0.509 83 I N 5.922 126.327 120.570 -0.275 0.000 2.569 83 I HA 0.386 4.495 4.170 -0.101 0.000 0.290 83 I C -0.259 175.747 176.117 -0.184 0.000 1.088 83 I CA -1.328 59.895 61.300 -0.129 0.000 1.047 83 I CB 2.565 40.568 38.000 0.006 0.000 1.237 83 I HN -0.357 7.595 8.210 -0.429 0.000 0.421 84 G N 8.094 116.818 108.800 -0.128 0.000 3.163 84 G HA2 -0.496 3.443 3.960 -0.036 0.000 0.227 84 G HA3 -0.496 3.340 3.960 -0.207 0.000 0.227 84 G C -0.659 174.049 174.900 -0.320 0.000 1.300 84 G CA 1.685 46.681 45.100 -0.174 0.000 0.867 84 G HN 0.405 8.652 8.290 -0.072 0.000 0.533 85 E N 2.379 122.295 120.200 -0.474 0.000 2.645 85 E HA 0.123 4.340 4.350 -0.221 0.000 0.198 85 E C -0.871 175.542 176.600 -0.311 0.000 1.091 85 E CA 0.050 56.261 56.400 -0.315 0.000 1.096 85 E CB 1.981 31.555 29.700 -0.209 0.000 2.013 85 E HN 0.279 8.208 8.360 -0.557 0.097 0.537 86 E N -3.837 115.974 120.200 -0.648 0.000 2.433 86 E HA 0.220 4.294 4.350 -0.459 0.000 0.278 86 E C -1.675 174.007 176.600 -1.529 0.000 0.976 86 E CA -1.876 54.068 56.400 -0.760 0.000 0.793 86 E CB 4.324 33.864 29.700 -0.268 0.000 1.311 86 E HN -0.051 7.759 8.360 -0.917 0.000 0.460 87 N N -0.189 118.075 118.700 -0.727 0.000 2.365 87 N HA -0.208 4.452 4.740 -0.463 -0.198 0.265 87 N C -1.225 174.026 175.510 -0.432 0.000 1.288 87 N CA 1.033 53.788 53.050 -0.492 0.000 0.869 87 N CB -0.210 38.187 38.487 -0.150 0.000 1.071 87 N HN 0.080 8.206 8.380 -0.424 0.000 0.480 88 F N 1.378 121.326 119.950 -0.003 0.000 2.539 88 F HA 0.434 5.000 4.527 -0.140 -0.122 0.328 88 F C 0.293 176.067 175.800 -0.043 0.000 1.148 88 F CA -2.396 55.550 58.000 -0.090 0.000 0.940 88 F CB 2.669 41.596 39.000 -0.121 0.000 1.194 88 F HN 0.842 8.928 8.300 -0.212 0.087 0.438 89 W N 1.895 123.314 121.300 0.199 0.000 2.272 89 W HA 0.358 5.280 4.660 0.079 -0.215 0.318 89 W C -1.955 174.613 176.519 0.082 0.000 1.255 89 W CA -2.078 55.328 57.345 0.103 0.000 1.200 89 W CB 0.703 30.204 29.460 0.068 0.000 1.170 89 W HN 0.151 8.260 8.180 -0.119 0.000 0.549 90 V N 3.639 123.707 119.914 0.257 0.000 2.509 90 V HA 0.042 4.129 4.120 -0.055 0.000 0.284 90 V C -0.692 175.527 176.094 0.209 0.000 1.047 90 V CA -1.755 60.601 62.300 0.093 0.000 0.952 90 V CB 2.918 34.745 31.823 0.007 0.000 0.988 90 V HN -0.055 8.294 8.190 0.265 0.000 0.469 91 D N 7.606 128.054 120.400 0.080 0.000 2.088 91 D HA -0.281 4.567 4.640 0.347 0.000 0.196 91 D C -0.893 175.396 176.300 -0.018 0.000 0.983 91 D CA 3.185 57.256 54.000 0.118 0.000 0.846 91 D CB 0.823 41.613 40.800 -0.017 0.000 0.992 91 D HN -0.009 8.295 8.370 -0.111 0.000 0.448 92 R N -3.053 117.343 120.500 -0.174 0.000 2.523 92 R HA 0.235 4.513 4.340 -0.104 0.000 0.278 92 R C -2.029 174.119 176.300 -0.254 0.000 1.150 92 R CA -0.658 55.344 56.100 -0.163 0.000 0.987 92 R CB 2.038 32.264 30.300 -0.125 0.000 1.232 92 R HN -0.071 8.006 8.270 -0.321 0.000 0.424 93 V N 1.012 120.805 119.914 -0.202 0.000 2.513 93 V HA 0.214 4.137 4.120 -0.330 0.000 0.299 93 V C -1.010 174.973 176.094 -0.185 0.000 1.035 93 V CA -1.416 60.740 62.300 -0.240 0.000 0.889 93 V CB 1.642 33.340 31.823 -0.208 0.000 0.988 93 V HN -0.105 7.999 8.190 -0.144 0.000 0.440 94 S N 6.888 122.466 115.700 -0.203 0.000 2.745 94 S HA 0.401 4.805 4.470 -0.110 0.000 0.283 94 S C -1.923 172.608 174.600 -0.116 0.000 1.170 94 S CA -1.916 56.203 58.200 -0.136 0.000 1.119 94 S CB 1.075 64.207 63.200 -0.113 0.000 1.035 94 S HN 0.164 8.310 8.310 -0.275 0.000 0.483 95 P HA 0.302 4.910 4.420 -0.047 -0.216 0.275 95 P C -0.651 176.631 177.300 -0.029 0.000 1.270 95 P CA -0.453 62.611 63.100 -0.060 0.000 0.791 95 P CB 1.304 32.960 31.700 -0.073 0.000 1.089 96 D N -2.211 118.184 120.400 -0.008 0.000 2.461 96 D HA 0.049 4.687 4.640 -0.003 0.000 0.266 96 D C -1.300 175.002 176.300 0.002 0.000 1.085 96 D CA 0.703 54.704 54.000 0.003 0.000 0.887 96 D CB 1.159 41.971 40.800 0.020 0.000 1.309 96 D HN 0.364 8.730 8.370 -0.006 0.000 0.498 97 D N -2.739 117.663 120.400 0.003 0.000 2.602 97 D HA -0.047 4.594 4.640 0.001 0.000 0.215 97 D C -0.366 175.941 176.300 0.012 0.000 1.148 97 D CA 0.705 54.708 54.000 0.006 0.000 0.764 97 D CB 1.145 41.951 40.800 0.010 0.000 2.364 97 D HN -0.656 7.716 8.370 0.002 0.000 0.484 98 G N 2.592 111.398 108.800 0.010 0.000 2.248 98 G HA2 -0.200 3.769 3.960 0.015 0.000 0.263 98 G HA3 -0.200 3.777 3.960 0.028 0.000 0.263 98 G C 0.398 175.310 174.900 0.019 0.000 1.082 98 G CA -0.061 45.050 45.100 0.018 0.000 0.863 98 G HN 0.358 8.651 8.290 0.005 0.000 0.495 99 G N -1.887 106.911 108.800 -0.004 0.000 2.290 99 G HA2 -0.437 3.542 3.960 -0.043 0.000 0.270 99 G HA3 -0.437 3.517 3.960 -0.010 0.000 0.270 99 G C -1.007 173.859 174.900 -0.057 0.000 0.891 99 G CA 0.335 45.420 45.100 -0.025 0.000 1.321 99 G HN 0.129 8.414 8.290 -0.007 0.000 0.425 100 S N 1.646 117.278 115.700 -0.113 0.000 2.158 100 S HA 0.203 4.383 4.470 -0.483 0.000 0.160 100 S C -1.333 173.074 174.600 -0.323 0.000 1.693 100 S CA -0.548 57.491 58.200 -0.269 0.000 1.251 100 S CB 0.454 63.626 63.200 -0.046 0.000 1.153 100 S HN -0.070 8.191 8.310 -0.082 0.000 0.439 101 C N 3.059 122.104 119.300 -0.426 0.000 2.391 101 C HA 0.455 4.825 4.460 -0.151 0.000 0.339 101 C C -1.863 172.960 174.990 -0.278 0.000 1.205 101 C CA -1.705 57.155 59.018 -0.264 0.000 1.937 101 C CB 2.935 30.552 27.740 -0.204 0.000 2.341 101 C HN 0.813 8.746 8.230 -0.495 0.000 0.516 102 H N -0.396 118.499 119.070 -0.291 0.000 3.128 102 H HA 0.986 5.792 4.556 -0.161 -0.347 0.336 102 H C -1.651 173.579 175.328 -0.162 0.000 1.026 102 H CA -2.082 53.857 56.048 -0.181 0.000 1.376 102 H CB 2.627 32.341 29.762 -0.081 0.000 1.882 102 H HN 0.135 8.195 8.280 -0.367 0.000 0.479 103 L N 1.963 123.072 121.223 -0.191 0.000 2.506 103 L HA 0.423 4.445 4.340 -0.530 0.000 0.257 103 L C -1.756 174.967 176.870 -0.245 0.000 0.964 103 L CA -1.170 53.412 54.840 -0.431 0.000 0.836 103 L CB 4.445 46.142 42.059 -0.603 0.000 1.384 103 L HN -0.497 7.690 8.230 -0.072 0.000 0.410 104 W N 2.659 123.936 121.300 -0.038 0.000 2.565 104 W HA 0.214 5.089 4.660 -0.053 -0.246 0.325 104 W C -0.818 175.618 176.519 -0.139 0.000 1.408 104 W CA -1.681 55.621 57.345 -0.071 0.000 1.350 104 W CB -1.438 27.977 29.460 -0.075 0.000 1.426 104 W HN 0.047 7.832 8.180 -0.659 0.000 0.538 105 L N 2.091 123.276 121.223 -0.064 0.000 2.416 105 L HA 0.622 4.803 4.340 -0.349 -0.050 0.262 105 L C -0.315 176.241 176.870 -0.525 0.000 1.093 105 L CA -1.896 52.776 54.840 -0.280 0.000 0.801 105 L CB 0.303 42.291 42.059 -0.117 0.000 1.191 105 L HN -0.040 8.194 8.230 0.007 0.000 0.459 106 G N -2.824 105.255 108.800 -1.202 0.000 2.476 106 G HA2 0.227 3.790 3.960 -0.663 0.000 0.286 106 G HA3 0.227 3.165 3.960 -1.703 0.000 0.286 106 G C -1.715 172.788 174.900 -0.661 0.000 1.177 106 G CA -1.636 42.788 45.100 -1.127 0.000 0.870 106 G HN 0.651 7.781 8.290 -1.770 0.097 0.528 107 R N -1.204 119.079 120.500 -0.362 0.000 2.738 107 R HA -0.168 3.932 4.340 -0.400 0.000 0.268 107 R C -1.329 175.136 176.300 0.274 0.000 1.062 107 R CA 0.573 56.606 56.100 -0.112 0.000 1.158 107 R CB 0.820 31.050 30.300 -0.117 0.000 1.046 107 R HN -0.011 8.074 8.270 -0.308 0.000 0.493 108 G N -0.644 108.457 108.800 0.501 0.000 2.269 108 G HA2 -0.030 4.084 3.960 0.255 0.000 0.297 108 G HA3 -0.030 4.333 3.960 0.313 -0.215 0.297 108 G C -3.133 171.861 174.900 0.155 0.000 1.340 108 G CA 0.028 45.309 45.100 0.302 0.000 1.240 108 G HN 0.096 8.874 8.290 0.814 0.000 0.596 109 V N 3.051 123.034 119.914 0.115 0.000 2.427 109 V HA 0.252 4.373 4.120 0.002 0.000 0.286 109 V C -1.648 174.459 176.094 0.022 0.000 1.034 109 V CA -3.930 58.397 62.300 0.045 0.000 0.893 109 V CB 1.372 33.227 31.823 0.052 0.000 0.982 109 V HN -0.151 8.117 8.190 0.131 0.000 0.452 110 P HA 0.213 4.632 4.420 -0.001 0.000 0.273 110 P C -1.256 176.044 177.300 -0.001 0.000 1.250 110 P CA -1.964 61.130 63.100 -0.011 0.000 0.793 110 P CB 0.023 31.703 31.700 -0.034 0.000 1.011 111 P HA -0.095 4.329 4.420 0.007 0.000 0.234 111 P C -0.718 176.581 177.300 -0.002 0.000 1.167 111 P CA 0.298 63.399 63.100 0.002 0.000 0.763 111 P CB -0.037 31.665 31.700 0.002 0.000 0.835 112 A N 0.002 122.817 122.820 -0.008 0.000 2.475 112 A HA -0.093 4.222 4.320 -0.008 0.000 0.239 112 A C -0.204 177.377 177.584 -0.006 0.000 1.087 112 A CA -0.109 51.922 52.037 -0.009 0.000 0.779 112 A CB 0.579 19.569 19.000 -0.017 0.000 1.036 112 A HN -0.538 7.529 8.150 -0.011 0.077 0.506 113 V N -1.729 118.182 119.914 -0.006 0.000 2.406 113 V HA 0.112 4.231 4.120 -0.001 0.000 0.272 113 V C -0.908 175.183 176.094 -0.005 0.000 1.043 113 V CA 0.038 62.336 62.300 -0.003 0.000 0.915 113 V CB 0.468 32.290 31.823 -0.002 0.000 0.988 113 V HN -0.172 8.014 8.190 -0.007 0.000 0.466 114 N N 5.586 124.284 118.700 -0.003 0.000 2.240 114 N HA 0.138 4.875 4.740 -0.005 0.000 0.302 114 N C -0.539 174.971 175.510 0.000 0.000 1.106 114 N CA -0.482 52.566 53.050 -0.004 0.000 0.778 114 N CB 2.078 40.561 38.487 -0.006 0.000 1.431 114 N HN 0.158 8.538 8.380 -0.001 0.000 0.479 115 R N 1.678 122.178 120.500 0.001 0.000 2.340 115 R HA 0.050 4.392 4.340 0.004 0.000 0.300 115 R C -0.349 175.953 176.300 0.005 0.000 1.069 115 R CA -0.191 55.911 56.100 0.003 0.000 0.984 115 R CB 0.714 31.016 30.300 0.004 0.000 1.003 115 R HN 0.168 8.438 8.270 -0.001 0.000 0.459 116 R N 2.310 122.814 120.500 0.006 0.000 2.460 116 R HA 0.148 4.492 4.340 0.006 0.000 0.303 116 R C 0.774 177.079 176.300 0.009 0.000 0.968 116 R CA -0.997 55.108 56.100 0.007 0.000 0.889 116 R CB 1.271 31.575 30.300 0.007 0.000 1.123 116 R HN 0.160 8.433 8.270 0.006 0.000 0.455 117 R N 0.000 120.506 120.500 0.010 0.000 2.786 117 R HA 0.000 4.349 4.340 0.014 0.000 0.208 117 R CA 0.000 56.108 56.100 0.014 0.000 0.921 117 R CB 0.000 30.310 30.300 0.017 0.000 0.687 117 R HN 0.000 8.275 8.270 0.009 0.000 0.535