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 2rqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRLL DLENIQIPDA PPPIPKEPSN YDFSGPSSGI EGRGSSGSSG DATA SEQUENCE SSGSSGDKER HGVAIYNFQG SGAPQLSLQI GDVVRIQETC GDWYRGYLIK DATA SEQUENCE HKMLQGIFPK SFIHIKEVT 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.053 115.647 115.700 -0.000 0.000 2.557 2 S HA 0.296 4.766 4.470 -0.000 0.000 0.291 2 S C -1.025 173.575 174.600 0.000 0.000 1.116 2 S CA 0.051 58.251 58.200 0.000 0.000 0.992 2 S CB 1.619 64.819 63.200 0.000 0.000 1.028 2 S HN -0.026 8.284 8.310 -0.000 0.000 0.484 3 S N 4.246 119.946 115.700 0.000 0.000 2.540 3 S HA 0.260 4.730 4.470 0.000 0.000 0.275 3 S C 0.369 174.969 174.600 0.000 0.000 1.123 3 S CA -0.179 58.021 58.200 0.000 0.000 0.907 3 S CB 1.592 64.792 63.200 0.000 0.000 1.081 3 S HN 0.093 8.403 8.310 0.000 0.000 0.476 4 G N 2.820 111.620 108.800 0.001 0.000 2.582 4 G HA2 0.144 4.104 3.960 0.001 0.000 0.232 4 G HA3 0.144 4.104 3.960 0.001 0.000 0.232 4 G C -0.903 173.998 174.900 0.001 0.000 1.458 4 G CA -0.520 44.580 45.100 0.001 0.000 1.062 4 G HN -0.013 8.277 8.290 0.001 0.000 0.566 5 S N -1.739 113.962 115.700 0.001 0.000 2.681 5 S HA 0.095 4.566 4.470 0.001 0.000 0.270 5 S C -0.490 174.111 174.600 0.001 0.000 1.209 5 S CA -0.095 58.106 58.200 0.001 0.000 0.988 5 S CB 0.913 64.113 63.200 0.001 0.000 1.006 5 S HN 0.083 8.394 8.310 0.001 0.000 0.558 6 S N 0.328 116.028 115.700 0.001 0.000 2.709 6 S HA 0.257 4.728 4.470 0.001 0.000 0.302 6 S C -1.232 173.368 174.600 0.001 0.000 1.127 6 S CA -0.637 57.564 58.200 0.001 0.000 0.905 6 S CB 1.826 65.026 63.200 0.001 0.000 1.151 6 S HN -0.108 8.202 8.310 0.001 0.000 0.510 7 G N 0.307 109.108 108.800 0.001 0.000 5.648 7 G HA2 0.083 4.043 3.960 0.000 0.000 0.192 7 G HA3 0.083 4.044 3.960 0.001 0.000 0.192 7 G C -1.241 173.660 174.900 0.001 0.000 0.694 7 G CA -0.123 44.977 45.100 0.001 0.000 0.654 7 G HN 0.230 8.521 8.290 0.001 0.000 0.324 8 R N -0.204 120.297 120.500 0.001 0.000 2.734 8 R HA 0.224 4.564 4.340 0.001 0.000 0.395 8 R C -1.306 174.994 176.300 0.000 0.000 1.096 8 R CA -0.364 55.736 56.100 0.001 0.000 1.071 8 R CB 0.979 31.280 30.300 0.002 0.000 1.348 8 R HN -0.213 8.058 8.270 0.001 0.000 0.600 9 L N 1.897 123.120 121.223 -0.000 0.000 2.324 9 L HA 0.277 4.616 4.340 -0.001 0.000 0.274 9 L C -1.262 175.607 176.870 -0.002 0.000 1.012 9 L CA -0.335 54.505 54.840 -0.001 0.000 0.859 9 L CB 0.290 42.349 42.059 -0.001 0.000 1.224 9 L HN -0.299 7.931 8.230 -0.000 0.000 0.429 10 L N 3.007 124.228 121.223 -0.003 0.000 2.230 10 L HA 0.469 4.807 4.340 -0.003 0.000 0.255 10 L C -0.425 176.442 176.870 -0.004 0.000 1.039 10 L CA -1.311 53.527 54.840 -0.004 0.000 0.846 10 L CB 0.322 42.379 42.059 -0.005 0.000 1.419 10 L HN -0.133 8.095 8.230 -0.002 0.000 0.435 11 D N -0.756 119.642 120.400 -0.005 0.000 2.398 11 D HA 0.100 4.737 4.640 -0.004 0.000 0.210 11 D C -0.646 175.650 176.300 -0.006 0.000 1.094 11 D CA 0.770 54.767 54.000 -0.005 0.000 0.839 11 D CB 0.684 41.482 40.800 -0.004 0.000 0.963 11 D HN 0.155 8.522 8.370 -0.005 0.000 0.506 12 L N -0.049 121.169 121.223 -0.008 0.000 2.488 12 L HA 0.244 4.578 4.340 -0.010 0.000 0.250 12 L C -1.421 175.441 176.870 -0.012 0.000 1.280 12 L CA -0.001 54.834 54.840 -0.010 0.000 0.929 12 L CB 0.141 42.194 42.059 -0.010 0.000 1.200 12 L HN -0.479 7.695 8.230 -0.007 0.052 0.495 13 E N 4.185 124.377 120.200 -0.012 0.000 2.465 13 E HA -0.155 4.187 4.350 -0.013 0.000 0.260 13 E C -1.127 175.460 176.600 -0.023 0.000 0.980 13 E CA 1.016 57.407 56.400 -0.015 0.000 0.927 13 E CB 0.230 29.923 29.700 -0.012 0.000 0.934 13 E HN 0.230 8.584 8.360 -0.011 0.000 0.459 14 N N 2.443 121.127 118.700 -0.027 0.000 2.777 14 N HA -0.036 4.674 4.740 -0.050 0.000 0.260 14 N C -0.968 174.513 175.510 -0.048 0.000 1.113 14 N CA -0.441 52.584 53.050 -0.041 0.000 0.996 14 N CB 0.340 38.805 38.487 -0.036 0.000 1.584 14 N HN -0.210 8.157 8.380 -0.022 0.000 0.573 15 I N 0.700 121.226 120.570 -0.074 0.000 2.993 15 I HA -0.294 3.844 4.170 -0.054 0.000 0.301 15 I C 0.994 177.071 176.117 -0.066 0.000 1.229 15 I CA 0.500 61.749 61.300 -0.085 0.000 1.435 15 I CB 0.644 38.539 38.000 -0.176 0.000 1.328 15 I HN 0.111 8.268 8.210 -0.089 0.000 0.584 16 Q N 6.340 126.115 119.800 -0.041 0.000 2.962 16 Q HA -0.059 4.267 4.340 -0.024 0.000 0.251 16 Q C -1.001 174.982 176.000 -0.028 0.000 1.380 16 Q CA 0.160 55.948 55.803 -0.025 0.000 0.926 16 Q CB -1.903 26.831 28.738 -0.007 0.000 1.704 16 Q HN 0.413 8.665 8.270 -0.029 0.000 0.563 17 I N 4.141 124.685 120.570 -0.044 0.000 2.385 17 I HA 0.265 4.424 4.170 -0.019 0.000 0.294 17 I C -1.142 174.980 176.117 0.008 0.000 0.988 17 I CA -2.763 58.518 61.300 -0.032 0.000 1.265 17 I CB 0.503 38.447 38.000 -0.093 0.000 1.388 17 I HN -0.353 7.779 8.210 -0.052 0.047 0.480 18 P HA 0.092 4.523 4.420 0.019 0.000 0.272 18 P C -1.155 176.174 177.300 0.048 0.000 1.230 18 P CA -0.806 62.316 63.100 0.037 0.000 0.788 18 P CB 0.904 32.623 31.700 0.032 0.000 0.949 19 D N -0.251 120.163 120.400 0.023 0.000 2.133 19 D HA -0.285 4.369 4.640 0.024 0.000 0.195 19 D C -0.268 176.050 176.300 0.030 0.000 0.997 19 D CA 1.857 55.870 54.000 0.021 0.000 0.840 19 D CB 0.303 41.107 40.800 0.007 0.000 0.947 19 D HN 0.085 8.463 8.370 0.013 0.000 0.452 20 A N -2.057 120.763 122.820 -0.001 0.000 2.539 20 A HA 0.203 4.508 4.320 -0.026 0.000 0.296 20 A C -2.912 174.549 177.584 -0.205 0.000 1.073 20 A CA -1.734 50.264 52.037 -0.065 0.000 0.700 20 A CB 1.681 20.641 19.000 -0.066 0.000 1.296 20 A HN -0.561 7.574 8.150 -0.008 0.010 0.405 21 P HA 0.197 4.081 4.420 -0.894 0.000 0.271 21 P C -1.956 175.083 177.300 -0.435 0.000 1.216 21 P CA -1.233 61.274 63.100 -0.988 0.000 0.776 21 P CB -0.342 30.129 31.700 -2.050 0.000 0.881 22 P HA 0.181 4.550 4.420 -0.085 0.000 0.273 22 P C -1.868 175.413 177.300 -0.032 0.000 1.250 22 P CA -1.683 61.352 63.100 -0.110 0.000 0.793 22 P CB -0.782 30.882 31.700 -0.059 0.000 1.011 23 P HA 0.031 4.496 4.420 0.075 0.000 0.269 23 P C -0.564 176.795 177.300 0.097 0.000 1.252 23 P CA -0.362 62.775 63.100 0.061 0.000 0.780 23 P CB -0.214 31.513 31.700 0.045 0.000 0.829 24 I N 4.850 125.512 120.570 0.153 0.000 3.153 24 I HA -0.276 3.961 4.170 0.111 0.000 0.330 24 I C -0.849 175.326 176.117 0.096 0.000 1.198 24 I CA -0.039 61.325 61.300 0.106 0.000 1.475 24 I CB -0.653 37.391 38.000 0.072 0.000 1.295 24 I HN -0.099 8.225 8.210 0.190 0.000 0.540 25 P HA 0.020 4.504 4.420 0.107 0.000 0.275 25 P C -1.478 176.014 177.300 0.319 0.000 1.270 25 P CA -0.596 62.583 63.100 0.132 0.000 0.791 25 P CB 0.620 32.352 31.700 0.052 0.000 1.089 26 K N -1.065 119.504 120.400 0.282 0.000 2.174 26 K HA 0.060 4.514 4.320 0.223 0.000 0.275 26 K C 0.017 176.767 176.600 0.251 0.000 1.015 26 K CA -0.806 55.620 56.287 0.233 0.000 0.933 26 K CB -0.027 32.537 32.500 0.108 0.000 1.025 26 K HN 0.149 8.524 8.250 0.208 0.000 0.463 27 E N 3.497 123.690 120.200 -0.012 0.000 2.467 27 E HA -0.100 3.598 4.350 -1.086 0.000 0.264 27 E C -1.267 175.127 176.600 -0.343 0.000 1.020 27 E CA -0.569 55.553 56.400 -0.464 0.000 0.945 27 E CB -0.418 29.024 29.700 -0.431 0.000 0.942 27 E HN 0.296 8.664 8.360 0.013 0.000 0.449 28 P HA 0.046 4.375 4.420 -0.153 0.000 0.272 28 P C -1.201 175.860 177.300 -0.399 0.000 1.230 28 P CA -0.616 62.302 63.100 -0.304 0.000 0.788 28 P CB 0.800 32.357 31.700 -0.237 0.000 0.949 29 S N 0.052 115.588 115.700 -0.272 0.000 2.592 29 S HA -0.252 4.073 4.470 -0.242 0.000 0.256 29 S C -0.137 174.222 174.600 -0.401 0.000 1.369 29 S CA 0.173 58.214 58.200 -0.264 0.000 0.984 29 S CB 0.498 63.606 63.200 -0.153 0.000 0.919 29 S HN -0.165 8.036 8.310 -0.183 0.000 0.576 30 N N 1.144 119.672 118.700 -0.287 0.000 2.276 30 N HA -0.309 4.227 4.740 -0.340 0.000 0.279 30 N C -0.560 174.841 175.510 -0.181 0.000 1.379 30 N CA 1.176 54.077 53.050 -0.249 0.000 0.886 30 N CB -0.427 38.000 38.487 -0.099 0.000 1.199 30 N HN -0.004 8.255 8.380 -0.202 0.000 0.493 31 Y N 1.654 121.970 120.300 0.027 0.000 2.960 31 Y HA -0.233 4.315 4.550 -0.003 0.000 0.345 31 Y C 0.835 176.772 175.900 0.063 0.000 1.277 31 Y CA 1.274 59.417 58.100 0.073 0.000 1.508 31 Y CB 0.079 38.719 38.460 0.300 0.000 1.317 31 Y HN -0.031 7.779 8.280 -0.784 0.000 0.639 32 D N 1.610 122.082 120.400 0.121 0.000 3.035 32 D HA 0.127 4.819 4.640 0.086 0.000 0.290 32 D C -0.893 175.410 176.300 0.005 0.000 1.360 32 D CA -0.239 53.787 54.000 0.044 0.000 0.862 32 D CB -0.185 40.601 40.800 -0.024 0.000 1.078 32 D HN 0.132 8.528 8.370 0.044 0.000 0.487 33 F N 0.281 120.270 119.950 0.065 0.000 2.472 33 F HA -0.043 4.499 4.527 0.025 0.000 0.312 33 F C 0.025 175.838 175.800 0.022 0.000 1.256 33 F CA 0.609 58.628 58.000 0.031 0.000 1.275 33 F CB 0.722 39.727 39.000 0.009 0.000 1.228 33 F HN -0.606 7.888 8.300 0.439 0.069 0.567 34 S N -0.430 115.423 115.700 0.254 0.000 2.626 34 S HA 0.521 5.063 4.470 0.120 0.000 0.275 34 S C -0.986 173.687 174.600 0.120 0.000 1.175 34 S CA -0.342 57.940 58.200 0.137 0.000 0.982 34 S CB 2.113 65.360 63.200 0.077 0.000 1.093 34 S HN 0.557 9.084 8.310 0.361 0.000 0.472 35 G N 2.716 111.565 108.800 0.083 0.000 2.336 35 G HA2 -0.009 3.981 3.960 0.051 0.000 0.286 35 G HA3 -0.009 3.987 3.960 0.061 0.000 0.286 35 G C -3.348 171.573 174.900 0.034 0.000 1.269 35 G CA 0.008 45.142 45.100 0.057 0.000 0.873 35 G HN -0.055 8.281 8.290 0.076 0.000 0.494 36 P HA 0.116 4.543 4.420 0.011 0.000 0.271 36 P C -0.573 176.726 177.300 -0.000 0.000 1.220 36 P CA -0.363 62.742 63.100 0.009 0.000 0.768 36 P CB 0.800 32.502 31.700 0.005 0.000 0.848 37 S N 2.324 118.024 115.700 0.001 0.000 2.673 37 S HA -0.185 4.282 4.470 -0.004 0.000 0.308 37 S C 0.517 175.107 174.600 -0.017 0.000 1.246 37 S CA 0.799 58.996 58.200 -0.005 0.000 1.077 37 S CB 0.525 63.724 63.200 -0.002 0.000 0.814 37 S HN 0.067 8.380 8.310 0.005 0.000 0.503 38 S N 6.353 122.035 115.700 -0.030 0.000 2.537 38 S HA 0.067 4.592 4.470 -0.038 -0.077 0.275 38 S C -0.038 174.542 174.600 -0.033 0.000 1.272 38 S CA 0.568 58.743 58.200 -0.042 0.000 1.050 38 S CB 0.622 63.778 63.200 -0.073 0.000 0.961 38 S HN 0.295 8.586 8.310 -0.031 0.000 0.496 39 G N 3.923 112.706 108.800 -0.029 0.000 3.976 39 G HA2 -0.069 3.876 3.960 -0.025 0.000 0.178 39 G HA3 -0.069 3.880 3.960 -0.018 0.000 0.178 39 G C -0.371 174.517 174.900 -0.020 0.000 0.859 39 G CA 0.930 46.016 45.100 -0.023 0.000 0.895 39 G HN 0.032 8.523 8.290 -0.031 -0.220 0.390 40 I N -1.638 118.921 120.570 -0.018 0.000 3.812 40 I HA 0.316 4.478 4.170 -0.014 0.000 0.319 40 I C -0.219 175.888 176.117 -0.017 0.000 1.353 40 I CA -1.584 59.707 61.300 -0.015 0.000 1.170 40 I CB -0.710 37.282 38.000 -0.012 0.000 1.057 40 I HN -0.109 8.089 8.210 -0.019 0.000 0.411 41 E N 2.647 122.833 120.200 -0.022 0.000 2.085 41 E HA -0.351 3.985 4.350 -0.024 0.000 0.194 41 E C 2.182 178.770 176.600 -0.019 0.000 0.994 41 E CA 3.892 60.278 56.400 -0.024 0.000 0.801 41 E CB -0.714 28.968 29.700 -0.030 0.000 0.743 41 E HN 0.361 8.591 8.360 -0.024 0.115 0.453 42 G N -2.151 106.639 108.800 -0.017 0.000 2.418 42 G HA2 -0.235 3.717 3.960 -0.014 0.000 0.217 42 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.217 42 G C 0.930 175.823 174.900 -0.012 0.000 1.158 42 G CA 1.113 46.204 45.100 -0.014 0.000 0.771 42 G HN 0.091 8.370 8.290 -0.018 0.000 0.545 43 R N -0.216 120.278 120.500 -0.011 0.000 2.083 43 R HA -0.176 4.159 4.340 -0.008 0.000 0.237 43 R C 0.784 177.079 176.300 -0.009 0.000 1.137 43 R CA 0.126 56.221 56.100 -0.009 0.000 0.951 43 R CB 0.004 30.299 30.300 -0.009 0.000 0.851 43 R HN -0.137 8.126 8.270 -0.012 0.000 0.434 44 G N -0.023 108.770 108.800 -0.011 0.000 3.209 44 G HA2 -0.276 3.676 3.960 -0.012 0.000 0.686 44 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.686 44 G C -1.501 173.393 174.900 -0.009 0.000 1.065 44 G CA -0.049 45.045 45.100 -0.011 0.000 0.812 44 G HN -0.385 7.898 8.290 -0.012 0.000 0.573 45 S N 2.965 118.659 115.700 -0.010 0.000 2.592 45 S HA 0.081 4.547 4.470 -0.007 0.000 0.275 45 S C -0.108 174.488 174.600 -0.008 0.000 1.169 45 S CA -0.455 57.741 58.200 -0.008 0.000 0.958 45 S CB 2.096 65.291 63.200 -0.008 0.000 1.095 45 S HN 0.056 8.359 8.310 -0.011 0.000 0.471 46 S N 3.502 119.198 115.700 -0.006 0.000 2.593 46 S HA 0.124 4.590 4.470 -0.007 0.000 0.269 46 S C 0.148 174.746 174.600 -0.003 0.000 1.334 46 S CA 0.156 58.353 58.200 -0.005 0.000 1.015 46 S CB 0.613 63.810 63.200 -0.004 0.000 0.912 46 S HN 0.121 8.428 8.310 -0.005 0.000 0.541 47 G N 4.004 112.803 108.800 -0.002 0.000 2.237 47 G HA2 -0.083 3.878 3.960 0.002 0.000 0.234 47 G HA3 -0.083 3.877 3.960 0.001 0.000 0.234 47 G C -1.406 173.495 174.900 0.002 0.000 1.842 47 G CA -0.378 44.722 45.100 0.001 0.000 1.208 47 G HN 0.383 8.671 8.290 -0.003 0.000 0.644 48 S N 0.680 116.382 115.700 0.003 0.000 2.525 48 S HA 0.000 4.475 4.470 0.008 0.000 0.242 48 S C -0.018 174.590 174.600 0.013 0.000 1.164 48 S CA -0.461 57.743 58.200 0.006 0.000 1.154 48 S CB 0.248 63.448 63.200 0.000 0.000 0.875 48 S HN 0.060 8.371 8.310 0.002 0.000 0.482 49 S N 1.040 116.748 115.700 0.014 0.000 2.554 49 S HA 0.208 4.689 4.470 0.018 0.000 0.278 49 S C -0.087 174.527 174.600 0.022 0.000 1.242 49 S CA -0.114 58.096 58.200 0.017 0.000 1.051 49 S CB 0.199 63.407 63.200 0.013 0.000 0.986 49 S HN -0.287 7.962 8.310 0.011 0.068 0.502 50 G N 3.778 112.594 108.800 0.026 0.000 3.535 50 G HA2 0.070 4.047 3.960 0.028 0.000 0.169 50 G HA3 0.070 4.052 3.960 0.036 0.000 0.169 50 G C -1.321 173.596 174.900 0.028 0.000 1.241 50 G CA 0.430 45.547 45.100 0.030 0.000 1.334 50 G HN 0.168 8.472 8.290 0.024 0.000 0.717 51 S N 1.854 117.573 115.700 0.032 0.000 2.629 51 S HA 0.035 4.520 4.470 0.025 0.000 0.302 51 S C 0.505 175.120 174.600 0.024 0.000 1.244 51 S CA 1.028 59.244 58.200 0.028 0.000 1.098 51 S CB 0.531 63.750 63.200 0.032 0.000 0.858 51 S HN -0.021 8.312 8.310 0.038 0.000 0.502 52 S N 5.199 120.910 115.700 0.019 0.000 2.355 52 S HA 0.038 4.518 4.470 0.017 0.000 0.216 52 S C 1.588 176.197 174.600 0.015 0.000 1.037 52 S CA 1.202 59.411 58.200 0.016 0.000 0.955 52 S CB 0.192 63.400 63.200 0.014 0.000 0.877 52 S HN 0.176 8.497 8.310 0.019 0.000 0.488 53 G N 0.790 109.598 108.800 0.014 0.000 2.975 53 G HA2 0.129 4.096 3.960 0.012 0.000 0.159 53 G HA3 0.129 4.096 3.960 0.011 0.000 0.159 53 G C -0.955 173.954 174.900 0.014 0.000 1.525 53 G CA -0.229 44.879 45.100 0.012 0.000 1.075 53 G HN -0.544 7.755 8.290 0.014 0.000 0.574 54 S N 1.098 116.806 115.700 0.012 0.000 2.457 54 S HA 0.232 4.710 4.470 0.014 0.000 0.216 54 S C 0.156 174.763 174.600 0.012 0.000 1.392 54 S CA -0.260 57.947 58.200 0.012 0.000 1.102 54 S CB 0.460 63.666 63.200 0.009 0.000 1.114 54 S HN 0.064 8.380 8.310 0.010 0.000 0.484 55 S N 4.693 120.402 115.700 0.014 0.000 2.357 55 S HA -0.023 4.454 4.470 0.011 0.000 0.221 55 S C 0.399 175.006 174.600 0.012 0.000 1.031 55 S CA 1.082 59.290 58.200 0.013 0.000 0.982 55 S CB 0.635 63.845 63.200 0.017 0.000 0.853 55 S HN 0.168 8.488 8.310 0.017 0.000 0.458 56 G N 0.963 109.771 108.800 0.014 0.000 3.532 56 G HA2 -0.101 3.865 3.960 0.009 0.000 0.272 56 G HA3 -0.101 3.866 3.960 0.011 0.000 0.272 56 G C -1.783 173.125 174.900 0.013 0.000 3.843 56 G CA -0.067 45.040 45.100 0.012 0.000 0.482 56 G HN -0.406 7.894 8.290 0.017 0.000 0.274 57 D N 5.504 125.911 120.400 0.012 0.000 3.038 57 D HA 0.026 4.829 4.640 0.018 -0.153 0.243 57 D C -0.414 175.891 176.300 0.008 0.000 1.245 57 D CA -0.182 53.826 54.000 0.013 0.000 0.871 57 D CB -0.525 40.283 40.800 0.013 0.000 1.089 57 D HN 0.282 8.658 8.370 0.010 0.000 0.464 58 K N 0.365 120.769 120.400 0.006 0.000 2.562 58 K HA 0.202 4.522 4.320 -0.001 0.000 0.206 58 K C -0.981 175.620 176.600 0.001 0.000 1.033 58 K CA -0.519 55.769 56.287 0.002 0.000 1.029 58 K CB 0.530 33.031 32.500 0.001 0.000 1.393 58 K HN -0.581 7.574 8.250 0.008 0.100 0.539 59 E N 0.789 120.989 120.200 0.000 0.000 2.292 59 E HA 0.099 4.445 4.350 -0.007 0.000 0.258 59 E C -0.507 176.089 176.600 -0.005 0.000 1.115 59 E CA -0.870 55.526 56.400 -0.005 0.000 0.929 59 E CB 1.357 31.051 29.700 -0.011 0.000 1.161 59 E HN 0.046 8.407 8.360 0.002 0.000 0.453 60 R N -0.098 120.388 120.500 -0.022 0.000 2.460 60 R HA 0.279 4.615 4.340 -0.006 0.000 0.303 60 R C -1.413 174.880 176.300 -0.012 0.000 0.968 60 R CA -1.019 55.063 56.100 -0.030 0.000 0.889 60 R CB 2.094 32.347 30.300 -0.079 0.000 1.123 60 R HN -0.201 8.046 8.270 -0.038 0.000 0.455 61 H N 5.586 124.593 119.070 -0.104 0.000 2.594 61 H HA 0.249 4.746 4.556 -0.097 0.000 0.304 61 H C -1.164 174.091 175.328 -0.123 0.000 1.068 61 H CA -0.393 55.595 56.048 -0.099 0.000 1.308 61 H CB 2.178 31.898 29.762 -0.071 0.000 1.409 61 H HN 0.460 8.791 8.280 0.085 0.000 0.460 62 G N 3.742 112.328 108.800 -0.357 0.000 2.600 62 G HA2 0.434 4.430 3.960 -0.219 0.000 0.303 62 G HA3 0.434 4.237 3.960 -0.262 0.000 0.303 62 G C -3.087 171.640 174.900 -0.288 0.000 1.253 62 G CA -1.190 43.742 45.100 -0.280 0.000 0.974 62 G HN -0.062 7.966 8.290 -0.438 0.000 0.483 63 V N -1.102 118.729 119.914 -0.139 0.000 2.733 63 V HA 0.394 4.618 4.120 -0.160 -0.200 0.306 63 V C -1.177 174.887 176.094 -0.051 0.000 1.084 63 V CA -1.488 60.752 62.300 -0.100 0.000 0.905 63 V CB 4.497 36.300 31.823 -0.033 0.000 1.010 63 V HN -0.646 7.488 8.190 -0.076 0.011 0.424 64 A N 7.588 130.362 122.820 -0.077 0.000 2.492 64 A HA 0.454 4.983 4.320 0.004 -0.207 0.254 64 A C 0.555 178.099 177.584 -0.067 0.000 1.091 64 A CA -0.005 52.011 52.037 -0.035 0.000 0.768 64 A CB 0.490 19.476 19.000 -0.022 0.000 1.028 64 A HN 0.958 8.936 8.150 -0.103 0.109 0.498 65 I N -2.088 118.405 120.570 -0.129 0.000 3.790 65 I HA 0.266 4.261 4.170 -0.292 0.000 0.305 65 I C -0.801 175.016 176.117 -0.500 0.000 1.253 65 I CA 0.261 61.337 61.300 -0.372 0.000 1.355 65 I CB 1.064 38.718 38.000 -0.576 0.000 1.137 65 I HN -0.034 8.142 8.210 -0.057 0.000 0.435 66 Y N -0.520 119.751 120.300 -0.049 0.000 2.409 66 Y HA 0.127 4.651 4.550 -0.043 0.000 0.343 66 Y C -1.538 174.508 175.900 0.243 0.000 0.973 66 Y CA -1.550 56.533 58.100 -0.029 0.000 1.064 66 Y CB 2.830 41.013 38.460 -0.461 0.000 1.207 66 Y HN -0.835 7.451 8.280 0.010 0.000 0.452 67 N N 1.894 120.815 118.700 0.368 0.000 2.427 67 N HA -0.216 4.681 4.740 0.260 0.000 0.269 67 N C -1.199 174.563 175.510 0.419 0.000 1.235 67 N CA 0.552 53.785 53.050 0.305 0.000 0.934 67 N CB -0.131 38.466 38.487 0.183 0.000 1.121 67 N HN 0.111 8.683 8.380 0.320 0.000 0.480 68 F N 5.686 125.770 119.950 0.224 0.000 2.404 68 F HA 0.199 4.817 4.527 0.151 0.000 0.339 68 F C -1.487 174.358 175.800 0.075 0.000 1.105 68 F CA -1.371 56.704 58.000 0.124 0.000 1.087 68 F CB 3.044 42.044 39.000 -0.000 0.000 1.143 68 F HN -0.256 8.302 8.300 0.430 0.000 0.491 69 Q N 5.640 125.010 119.800 -0.717 0.000 2.357 69 Q HA 0.280 4.394 4.340 -0.376 0.000 0.266 69 Q C -1.739 173.757 176.000 -0.841 0.000 1.021 69 Q CA -1.235 54.228 55.803 -0.567 0.000 0.784 69 Q CB 1.171 29.759 28.738 -0.249 0.000 1.243 69 Q HN 0.308 8.145 8.270 -0.720 0.000 0.465 70 G N 2.797 111.226 108.800 -0.619 0.000 2.705 70 G HA2 0.218 3.935 3.960 -0.406 0.000 0.299 70 G HA3 0.218 4.065 3.960 -0.188 0.000 0.299 70 G C -0.928 173.888 174.900 -0.140 0.000 1.315 70 G CA -0.799 44.088 45.100 -0.354 0.000 1.045 70 G HN 0.160 8.196 8.290 -0.423 0.000 0.517 71 S N -1.291 114.380 115.700 -0.049 0.000 2.731 71 S HA 0.176 4.621 4.470 -0.040 0.000 0.244 71 S C 0.299 174.898 174.600 -0.002 0.000 1.084 71 S CA 0.801 58.985 58.200 -0.026 0.000 0.877 71 S CB 1.858 65.049 63.200 -0.015 0.000 0.798 71 S HN 0.292 8.597 8.310 -0.009 0.000 0.496 72 G N 0.022 108.834 108.800 0.020 0.000 2.442 72 G HA2 -0.084 3.891 3.960 0.024 0.000 0.296 72 G HA3 -0.084 3.882 3.960 0.010 0.000 0.296 72 G C -2.298 172.622 174.900 0.034 0.000 1.564 72 G CA -0.297 44.817 45.100 0.023 0.000 0.828 72 G HN -0.621 7.690 8.290 0.035 0.000 0.571 73 A N 0.559 123.393 122.820 0.024 0.000 2.615 73 A HA -0.086 4.444 4.320 0.030 -0.192 0.230 73 A C -0.376 177.197 177.584 -0.018 0.000 1.062 73 A CA 0.071 52.111 52.037 0.004 0.000 0.758 73 A CB -0.544 18.440 19.000 -0.026 0.000 0.995 73 A HN 0.173 8.335 8.150 0.020 0.000 0.511 74 P HA -0.082 4.274 4.420 -0.106 0.000 0.239 74 P C -0.768 176.542 177.300 0.016 0.000 1.184 74 P CA 0.241 63.285 63.100 -0.094 0.000 0.760 74 P CB 0.524 32.065 31.700 -0.264 0.000 0.884 75 Q N -1.688 118.160 119.800 0.080 0.000 2.313 75 Q HA -0.158 4.342 4.340 0.267 0.000 0.266 75 Q C -0.619 175.532 176.000 0.252 0.000 0.989 75 Q CA 0.636 56.568 55.803 0.215 0.000 0.890 75 Q CB 0.735 29.611 28.738 0.230 0.000 1.200 75 Q HN -0.652 7.555 8.270 0.051 0.094 0.396 76 L N 5.188 126.649 121.223 0.397 0.000 2.362 76 L HA 0.397 4.883 4.340 0.243 0.000 0.271 76 L C -1.867 175.276 176.870 0.455 0.000 1.002 76 L CA -1.095 53.962 54.840 0.361 0.000 0.818 76 L CB 3.487 45.779 42.059 0.389 0.000 1.298 76 L HN -0.249 8.284 8.230 0.505 0.000 0.420 77 S N 3.231 119.088 115.700 0.262 0.000 2.603 77 S HA -0.012 4.599 4.470 0.235 0.000 0.268 77 S C -0.477 174.257 174.600 0.223 0.000 1.317 77 S CA 0.063 58.387 58.200 0.208 0.000 1.012 77 S CB 1.341 64.571 63.200 0.051 0.000 0.926 77 S HN -0.107 8.312 8.310 0.182 0.000 0.539 78 L N 0.063 121.426 121.223 0.234 0.000 2.465 78 L HA 0.257 4.635 4.340 0.063 0.000 0.257 78 L C -1.815 175.135 176.870 0.135 0.000 0.988 78 L CA -0.408 54.512 54.840 0.135 0.000 0.827 78 L CB 4.377 46.484 42.059 0.080 0.000 1.397 78 L HN -0.247 8.136 8.230 0.254 0.000 0.410 79 Q N -0.126 119.722 119.800 0.080 0.000 2.337 79 Q HA 0.303 4.705 4.340 0.104 0.000 0.270 79 Q C -1.364 174.666 176.000 0.051 0.000 1.043 79 Q CA -1.951 53.898 55.803 0.076 0.000 0.794 79 Q CB 3.226 31.998 28.738 0.057 0.000 1.281 79 Q HN 0.312 8.608 8.270 0.044 0.000 0.446 80 I N 2.514 123.117 120.570 0.055 0.000 2.906 80 I HA -0.559 3.690 4.170 -0.007 -0.083 0.302 80 I C 1.213 177.323 176.117 -0.011 0.000 1.220 80 I CA 1.704 63.009 61.300 0.007 0.000 1.441 80 I CB -0.515 37.481 38.000 -0.007 0.000 1.336 80 I HN 0.592 8.850 8.210 0.081 0.000 0.565 81 G N 7.179 115.957 108.800 -0.035 0.000 2.132 81 G HA2 -0.374 3.560 3.960 -0.042 0.000 0.234 81 G HA3 -0.374 3.573 3.960 -0.021 0.000 0.234 81 G C -1.039 173.846 174.900 -0.025 0.000 0.989 81 G CA -0.217 44.865 45.100 -0.031 0.000 0.676 81 G HN 0.907 9.061 8.290 -0.053 0.104 0.522 82 D N 0.451 120.830 120.400 -0.035 0.000 2.192 82 D HA 0.376 5.000 4.640 -0.026 0.000 0.246 82 D C -1.280 174.960 176.300 -0.100 0.000 1.042 82 D CA -1.018 52.957 54.000 -0.042 0.000 0.847 82 D CB 2.302 43.091 40.800 -0.019 0.000 1.186 82 D HN -0.621 7.686 8.370 -0.038 0.040 0.461 83 V N 2.563 122.409 119.914 -0.114 0.000 2.483 83 V HA 0.480 4.623 4.120 -0.263 -0.180 0.295 83 V C -0.790 175.193 176.094 -0.185 0.000 1.035 83 V CA -2.169 60.002 62.300 -0.214 0.000 0.896 83 V CB 1.341 33.001 31.823 -0.272 0.000 0.986 83 V HN 0.479 8.627 8.190 -0.071 0.000 0.447 84 V N 0.430 120.200 119.914 -0.241 0.000 2.680 84 V HA 0.596 4.728 4.120 -0.116 -0.081 0.309 84 V C -1.502 174.481 176.094 -0.186 0.000 1.052 84 V CA -3.359 58.835 62.300 -0.177 0.000 0.908 84 V CB 3.136 34.836 31.823 -0.205 0.000 1.001 84 V HN -0.471 7.538 8.190 -0.301 0.000 0.431 85 R N 4.136 124.477 120.500 -0.265 0.000 2.272 85 R HA 0.088 4.341 4.340 -0.145 0.000 0.334 85 R C -0.254 175.908 176.300 -0.230 0.000 1.117 85 R CA -1.339 54.593 56.100 -0.280 0.000 0.966 85 R CB -0.547 29.480 30.300 -0.456 0.000 1.049 85 R HN -0.230 7.821 8.270 -0.365 0.000 0.477 86 I N 6.983 127.478 120.570 -0.125 0.000 2.505 86 I HA -0.213 3.932 4.170 -0.042 0.000 0.287 86 I C -0.066 176.015 176.117 -0.060 0.000 1.104 86 I CA 1.657 62.904 61.300 -0.088 0.000 1.387 86 I CB -0.546 37.353 38.000 -0.168 0.000 1.404 86 I HN 0.063 8.200 8.210 -0.122 0.000 0.528 87 Q N 7.028 126.810 119.800 -0.032 0.000 2.387 87 Q HA 0.172 4.507 4.340 -0.009 0.000 0.212 87 Q C 0.696 176.705 176.000 0.014 0.000 0.925 87 Q CA 0.884 56.684 55.803 -0.004 0.000 0.901 87 Q CB 1.966 30.714 28.738 0.016 0.000 1.020 87 Q HN 0.290 8.546 8.270 -0.023 0.000 0.545 88 E N -2.187 118.028 120.200 0.025 0.000 2.445 88 E HA 0.388 4.750 4.350 0.019 0.000 0.273 88 E C -1.935 174.710 176.600 0.075 0.000 0.961 88 E CA -1.153 55.259 56.400 0.021 0.000 0.807 88 E CB 3.825 33.506 29.700 -0.032 0.000 1.362 88 E HN -0.582 7.795 8.360 0.027 0.000 0.453 89 T N 2.232 116.816 114.554 0.049 0.000 3.170 89 T HA 0.420 4.820 4.350 0.082 0.000 0.315 89 T C -1.523 173.161 174.700 -0.027 0.000 0.967 89 T CA -0.282 61.851 62.100 0.055 0.000 1.024 89 T CB 0.705 69.643 68.868 0.116 0.000 1.018 89 T HN 0.235 8.480 8.240 0.008 0.000 0.449 90 C N 6.292 125.569 119.300 -0.038 0.000 2.379 90 C HA 0.245 4.683 4.460 -0.036 0.000 0.323 90 C C 0.039 175.031 174.990 0.005 0.000 1.262 90 C CA -1.850 57.155 59.018 -0.022 0.000 1.581 90 C CB 2.319 30.058 27.740 -0.003 0.000 2.221 90 C HN 0.307 8.516 8.230 -0.034 0.000 0.497 91 G N 6.827 115.625 108.800 -0.003 0.000 2.661 91 G HA2 -0.494 3.467 3.960 0.002 0.000 0.327 91 G HA3 -0.494 3.504 3.960 0.063 0.000 0.327 91 G C -1.153 173.754 174.900 0.012 0.000 1.320 91 G CA 1.364 46.479 45.100 0.025 0.000 0.997 91 G HN 0.507 8.785 8.290 -0.019 0.000 0.543 92 D N 2.551 123.028 120.400 0.127 0.000 2.722 92 D HA 0.226 4.774 4.640 -0.154 0.000 0.239 92 D C -0.900 175.277 176.300 -0.204 0.000 1.249 92 D CA -0.174 53.807 54.000 -0.033 0.000 0.830 92 D CB -0.748 40.039 40.800 -0.020 0.000 1.025 92 D HN 0.204 8.732 8.370 0.263 0.000 0.486 93 W N -1.836 119.299 121.300 -0.274 0.000 3.256 93 W HA 0.334 4.945 4.660 -0.280 -0.120 0.324 93 W C -2.090 174.194 176.519 -0.392 0.000 1.196 93 W CA -0.563 56.611 57.345 -0.285 0.000 1.206 93 W CB 2.940 32.314 29.460 -0.142 0.000 1.385 93 W HN 0.334 8.455 8.180 0.061 0.095 0.522 94 Y N -0.718 119.493 120.300 -0.147 0.000 2.374 94 Y HA 0.159 4.617 4.550 -0.153 0.000 0.322 94 Y C -0.361 175.226 175.900 -0.523 0.000 1.275 94 Y CA -0.269 57.634 58.100 -0.328 0.000 1.307 94 Y CB 2.726 40.974 38.460 -0.353 0.000 1.282 94 Y HN 1.020 9.193 8.280 -0.178 0.000 0.509 95 R N 0.306 120.727 120.500 -0.131 0.000 2.451 95 R HA 0.367 4.591 4.340 -0.194 0.000 0.307 95 R C -1.631 174.646 176.300 -0.039 0.000 0.965 95 R CA -1.691 54.343 56.100 -0.111 0.000 0.865 95 R CB 2.853 33.162 30.300 0.015 0.000 1.174 95 R HN -0.058 8.241 8.270 0.048 0.000 0.455 96 G N 4.947 113.765 108.800 0.030 0.000 2.474 96 G HA2 0.488 4.479 3.960 0.051 0.000 0.234 96 G HA3 0.488 4.622 3.960 0.061 -0.137 0.234 96 G C -3.654 171.413 174.900 0.279 0.000 1.204 96 G CA 1.155 46.314 45.100 0.099 0.000 0.939 96 G HN 0.283 8.579 8.290 0.011 0.000 0.491 97 Y N -4.559 115.902 120.300 0.270 0.000 2.689 97 Y HA 0.332 5.039 4.550 0.263 0.000 0.333 97 Y C -2.980 172.999 175.900 0.132 0.000 1.208 97 Y CA -2.016 56.209 58.100 0.209 0.000 1.055 97 Y CB 1.579 40.120 38.460 0.135 0.000 1.304 97 Y HN -0.600 7.521 8.280 -0.265 0.000 0.455 98 L N 0.159 121.649 121.223 0.445 0.000 2.385 98 L HA 0.084 4.497 4.340 0.121 0.000 0.281 98 L C 0.530 177.621 176.870 0.369 0.000 1.106 98 L CA -0.551 54.451 54.840 0.270 0.000 0.856 98 L CB 0.313 42.496 42.059 0.207 0.000 1.186 98 L HN -0.346 8.140 8.230 0.426 0.000 0.453 99 I N 4.483 125.196 120.570 0.239 0.000 2.208 99 I HA -0.630 3.829 4.170 0.482 0.000 0.245 99 I C 1.181 177.356 176.117 0.097 0.000 1.097 99 I CA 4.046 65.489 61.300 0.238 0.000 1.363 99 I CB -0.307 37.761 38.000 0.114 0.000 1.051 99 I HN -0.140 8.133 8.210 0.105 0.000 0.413 100 K N -1.134 119.260 120.400 -0.009 0.000 2.148 100 K HA -0.245 3.965 4.320 -0.183 0.000 0.204 100 K C 0.096 176.429 176.600 -0.446 0.000 1.050 100 K CA 2.166 58.318 56.287 -0.225 0.000 0.942 100 K CB -0.053 32.291 32.500 -0.259 0.000 0.724 100 K HN -0.442 7.813 8.250 0.018 0.006 0.446 101 H N -1.947 117.162 119.070 0.065 0.000 2.761 101 H HA 0.342 4.910 4.556 0.019 0.000 0.263 101 H C -0.739 174.608 175.328 0.033 0.000 1.292 101 H CA -1.309 54.761 56.048 0.038 0.000 1.540 101 H CB 0.487 30.269 29.762 0.033 0.000 1.569 101 H HN -0.134 8.082 8.280 0.081 0.112 0.510 102 K N 3.094 123.515 120.400 0.035 0.000 2.280 102 K HA -0.209 4.082 4.320 -0.178 -0.078 0.202 102 K C 1.218 177.765 176.600 -0.087 0.000 1.047 102 K CA 2.444 58.633 56.287 -0.163 0.000 0.942 102 K CB -0.413 31.860 32.500 -0.379 0.000 0.739 102 K HN 0.418 8.671 8.250 0.005 0.000 0.457 103 M N -4.928 114.674 119.600 0.003 0.000 2.331 103 M HA -0.203 4.264 4.480 -0.022 0.000 0.260 103 M C -0.127 176.185 176.300 0.020 0.000 1.072 103 M CA 1.786 57.090 55.300 0.007 0.000 1.065 103 M CB -0.294 32.324 32.600 0.030 0.000 1.392 103 M HN -0.213 8.065 8.290 0.048 0.040 0.427 104 L N -0.753 120.505 121.223 0.059 0.000 2.356 104 L HA 0.361 4.738 4.340 0.062 0.000 0.277 104 L C -1.824 175.134 176.870 0.147 0.000 0.996 104 L CA -0.621 54.272 54.840 0.088 0.000 0.822 104 L CB 1.113 43.229 42.059 0.096 0.000 1.256 104 L HN -0.749 7.466 8.230 0.083 0.065 0.413 105 Q N 1.356 121.242 119.800 0.143 0.000 2.423 105 Q HA 0.211 4.745 4.340 0.324 0.000 0.278 105 Q C -0.871 175.240 176.000 0.186 0.000 1.097 105 Q CA -1.165 54.767 55.803 0.216 0.000 0.809 105 Q CB 4.546 33.390 28.738 0.176 0.000 1.391 105 Q HN 0.286 8.615 8.270 0.099 0.000 0.428 106 G N -0.733 108.208 108.800 0.234 0.000 2.452 106 G HA2 0.404 4.407 3.960 0.071 0.000 0.224 106 G HA3 0.404 4.548 3.960 0.187 -0.071 0.224 106 G C -3.015 171.986 174.900 0.168 0.000 1.208 106 G CA 0.590 45.791 45.100 0.169 0.000 0.946 106 G HN 0.356 8.829 8.290 0.304 0.000 0.481 107 I N -4.848 115.815 120.570 0.154 0.000 3.108 107 I HA 1.048 5.088 4.170 -0.397 -0.107 0.312 107 I C -2.475 173.770 176.117 0.213 0.000 1.095 107 I CA -2.697 58.585 61.300 -0.031 0.000 1.000 107 I CB 4.135 42.148 38.000 0.021 0.000 1.229 107 I HN 0.187 8.513 8.210 0.193 0.000 0.454 108 F N -6.333 113.793 119.950 0.292 0.000 2.713 108 F HA 0.629 5.114 4.527 -0.070 0.000 0.311 108 F C -3.178 172.482 175.800 -0.234 0.000 1.141 108 F CA -2.758 55.239 58.000 -0.006 0.000 0.939 108 F CB 0.704 39.635 39.000 -0.116 0.000 1.325 108 F HN -0.064 7.906 8.300 -0.551 0.000 0.453 109 P HA 0.283 3.906 4.420 -1.575 -0.148 0.271 109 P C 0.516 177.684 177.300 -0.221 0.000 1.220 109 P CA -0.795 61.704 63.100 -1.002 0.000 0.768 109 P CB 0.593 31.581 31.700 -1.186 0.000 0.848 110 K N 4.740 124.984 120.400 -0.260 0.000 2.209 110 K HA -0.282 4.343 4.320 0.509 0.000 0.204 110 K C 2.282 178.992 176.600 0.183 0.000 1.048 110 K CA 3.583 59.896 56.287 0.044 0.000 0.940 110 K CB -0.434 31.847 32.500 -0.365 0.000 0.729 110 K HN -0.160 7.765 8.250 -0.541 0.000 0.451 111 S N -1.375 114.392 115.700 0.112 0.000 2.507 111 S HA -0.216 4.330 4.470 0.125 0.000 0.235 111 S C 0.184 174.950 174.600 0.277 0.000 0.988 111 S CA 2.410 60.720 58.200 0.183 0.000 0.944 111 S CB -0.199 63.090 63.200 0.150 0.000 0.762 111 S HN 0.262 8.520 8.310 -0.035 0.031 0.526 112 F N -3.968 116.021 119.950 0.066 0.000 2.731 112 F HA 0.068 4.743 4.527 0.247 0.000 0.298 112 F C -1.554 174.294 175.800 0.081 0.000 1.106 112 F CA -0.179 57.894 58.000 0.120 0.000 1.329 112 F CB 1.537 40.567 39.000 0.049 0.000 1.100 112 F HN -0.594 7.809 8.300 0.491 0.191 0.592 113 I N -1.434 119.319 120.570 0.305 0.000 2.331 113 I HA 0.095 4.450 4.170 0.106 -0.122 0.292 113 I C -0.975 175.237 176.117 0.157 0.000 0.998 113 I CA -2.543 58.873 61.300 0.194 0.000 1.267 113 I CB -0.588 37.556 38.000 0.242 0.000 1.386 113 I HN -0.722 7.570 8.210 0.364 0.136 0.476 114 H N 9.950 129.006 119.070 -0.024 0.000 2.787 114 H HA 0.160 4.713 4.556 -0.005 0.000 0.275 114 H C -0.877 174.421 175.328 -0.050 0.000 1.183 114 H CA -1.463 54.563 56.048 -0.036 0.000 1.290 114 H CB 0.293 30.013 29.762 -0.070 0.000 1.438 114 H HN 0.662 8.882 8.280 0.107 0.125 0.487 115 I N 8.297 128.679 120.570 -0.313 0.000 2.578 115 I HA -0.283 3.897 4.170 -0.229 -0.147 0.286 115 I C -0.091 175.788 176.117 -0.396 0.000 1.126 115 I CA -1.081 60.048 61.300 -0.284 0.000 1.380 115 I CB -1.971 35.936 38.000 -0.154 0.000 1.408 115 I HN 0.006 8.106 8.210 -0.183 0.000 0.532 116 K N 9.437 129.690 120.400 -0.245 0.000 2.258 116 K HA -0.000 4.173 4.320 -0.244 0.000 0.284 116 K C -0.472 176.084 176.600 -0.072 0.000 1.051 116 K CA 0.164 56.362 56.287 -0.148 0.000 0.923 116 K CB 0.395 32.901 32.500 0.011 0.000 1.046 116 K HN -0.092 8.060 8.250 -0.162 0.000 0.474 117 E N 3.764 123.925 120.200 -0.065 0.000 3.858 117 E HA 0.236 4.568 4.350 -0.030 0.000 0.208 117 E C -0.029 176.559 176.600 -0.019 0.000 1.041 117 E CA -0.634 55.744 56.400 -0.037 0.000 1.368 117 E CB -0.211 29.465 29.700 -0.040 0.000 1.176 117 E HN 0.333 8.648 8.360 -0.075 0.000 0.448 118 V N -2.190 117.718 119.914 -0.010 0.000 3.026 118 V HA -0.164 3.957 4.120 0.001 0.000 0.265 118 V C -0.014 176.074 176.094 -0.010 0.000 1.121 118 V CA 1.801 64.099 62.300 -0.004 0.000 1.142 118 V CB -0.649 31.176 31.823 0.002 0.000 0.730 118 V HN -0.158 8.027 8.190 -0.008 0.000 0.503 119 T N 0.000 114.545 114.554 -0.016 0.000 3.816 119 T HA 0.000 4.340 4.350 -0.016 0.000 0.228 119 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 119 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 119 T HN 0.000 8.149 8.240 -0.018 0.080 0.658