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 2day_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEED WVLPSEVEVL ESIYLDELQV IKGNGRTSPW EIYITLHPAT DATA SEQUENCE AEDQDSQYVC FTLVLQVPAE YPHEVPQISI RNPRGLSDEQ IHTILQVLGH DATA SEQUENCE VAKAGLGTAM LYELIEKGKE ILSGPSSG 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 2.485 118.181 115.700 -0.007 0.000 2.619 2 S HA 0.455 4.921 4.470 -0.008 0.000 0.280 2 S C -1.234 173.360 174.600 -0.009 0.000 1.150 2 S CA 0.047 58.242 58.200 -0.009 0.000 0.978 2 S CB 1.063 64.257 63.200 -0.011 0.000 1.041 2 S HN 0.131 8.437 8.310 -0.007 0.000 0.485 3 S N 1.450 117.145 115.700 -0.009 0.000 2.643 3 S HA 0.133 4.597 4.470 -0.011 0.000 0.270 3 S C -0.952 173.643 174.600 -0.009 0.000 1.166 3 S CA -0.144 58.051 58.200 -0.009 0.000 0.815 3 S CB 1.242 64.438 63.200 -0.006 0.000 1.139 3 S HN -0.032 8.273 8.310 -0.008 0.000 0.472 4 G N 1.404 110.199 108.800 -0.009 0.000 3.363 4 G HA2 0.070 4.026 3.960 -0.006 0.000 0.685 4 G HA3 0.070 4.025 3.960 -0.008 0.000 0.685 4 G C -2.101 172.793 174.900 -0.011 0.000 1.199 4 G CA -0.786 44.309 45.100 -0.008 0.000 0.946 4 G HN 0.330 8.615 8.290 -0.009 0.000 0.558 5 S N 1.406 117.101 115.700 -0.009 0.000 2.547 5 S HA 0.653 5.115 4.470 -0.014 0.000 0.270 5 S C -1.200 173.395 174.600 -0.008 0.000 1.150 5 S CA -0.524 57.669 58.200 -0.012 0.000 0.850 5 S CB 2.337 65.528 63.200 -0.016 0.000 1.118 5 S HN 0.459 8.765 8.310 -0.007 0.000 0.461 6 S N 1.317 117.013 115.700 -0.008 0.000 2.580 6 S HA 0.239 4.708 4.470 -0.001 0.000 0.281 6 S C -1.595 173.003 174.600 -0.004 0.000 1.129 6 S CA 0.752 58.950 58.200 -0.004 0.000 0.862 6 S CB 0.598 63.797 63.200 -0.001 0.000 1.090 6 S HN 0.341 8.645 8.310 -0.011 0.000 0.451 7 G N 2.717 111.517 108.800 0.001 0.000 2.357 7 G HA2 -0.172 3.790 3.960 0.004 0.000 0.289 7 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.289 7 G C -2.554 172.350 174.900 0.007 0.000 1.302 7 G CA -0.170 44.931 45.100 0.002 0.000 0.936 7 G HN 0.001 8.292 8.290 0.003 0.000 0.513 8 E N 0.365 120.571 120.200 0.010 0.000 2.249 8 E HA 0.115 4.478 4.350 0.022 0.000 0.280 8 E C -0.432 176.179 176.600 0.018 0.000 1.016 8 E CA -0.300 56.110 56.400 0.018 0.000 0.830 8 E CB 1.135 30.848 29.700 0.021 0.000 1.081 8 E HN -0.037 8.328 8.360 0.008 0.000 0.395 9 E N 4.866 125.084 120.200 0.030 0.000 2.046 9 E HA 0.107 4.460 4.350 0.005 0.000 0.279 9 E C -0.825 175.813 176.600 0.065 0.000 0.989 9 E CA -0.324 56.096 56.400 0.032 0.000 0.798 9 E CB 0.475 30.202 29.700 0.045 0.000 1.086 9 E HN 0.239 8.621 8.360 0.037 0.000 0.399 10 D N 2.395 122.827 120.400 0.053 0.000 2.272 10 D HA 0.257 4.970 4.640 0.122 0.000 0.247 10 D C -1.112 175.285 176.300 0.162 0.000 0.990 10 D CA -0.363 53.696 54.000 0.098 0.000 0.931 10 D CB 1.542 42.382 40.800 0.065 0.000 1.195 10 D HN 0.119 8.500 8.370 0.017 0.000 0.477 11 W N 3.540 124.832 121.300 -0.013 0.000 3.651 11 W HA 0.042 4.690 4.660 -0.020 0.000 0.322 11 W C -1.876 174.609 176.519 -0.057 0.000 1.132 11 W CA -0.709 56.611 57.345 -0.041 0.000 1.277 11 W CB 1.314 30.721 29.460 -0.088 0.000 1.249 11 W HN -0.096 8.224 8.180 0.232 0.000 0.448 12 V N 8.244 128.372 119.914 0.357 0.000 2.453 12 V HA -0.337 3.836 4.120 0.088 0.000 0.247 12 V C 0.090 176.195 176.094 0.018 0.000 1.048 12 V CA 1.836 64.229 62.300 0.156 0.000 1.049 12 V CB 0.413 32.324 31.823 0.147 0.000 0.672 12 V HN 0.285 8.749 8.190 0.458 0.000 0.457 13 L N -0.491 120.697 121.223 -0.058 0.000 1.976 13 L HA -0.199 3.932 4.340 -0.348 0.000 0.223 13 L C -1.580 174.863 176.870 -0.712 0.000 1.081 13 L CA 4.419 58.885 54.840 -0.622 0.000 0.784 13 L CB -2.738 38.423 42.059 -1.497 0.000 0.896 13 L HN 0.092 8.526 8.230 0.341 0.000 0.438 14 P HA -0.096 4.037 4.420 -0.478 0.000 0.226 14 P C 1.983 179.184 177.300 -0.165 0.000 1.153 14 P CA 2.612 65.383 63.100 -0.547 0.000 0.777 14 P CB -0.974 30.443 31.700 -0.473 0.000 0.794 15 S N -0.643 114.978 115.700 -0.133 0.000 2.395 15 S HA -0.201 4.260 4.470 -0.015 0.000 0.225 15 S C 1.613 176.196 174.600 -0.028 0.000 1.027 15 S CA 2.996 61.174 58.200 -0.037 0.000 0.965 15 S CB -0.160 63.038 63.200 -0.002 0.000 0.812 15 S HN -0.108 7.897 8.310 -0.182 0.196 0.482 16 E N 2.037 122.213 120.200 -0.039 0.000 2.051 16 E HA -0.155 4.190 4.350 -0.009 0.000 0.189 16 E C 2.195 178.799 176.600 0.006 0.000 0.979 16 E CA 2.362 58.756 56.400 -0.010 0.000 0.803 16 E CB 0.038 29.747 29.700 0.016 0.000 0.761 16 E HN -0.101 8.215 8.360 -0.072 0.000 0.451 17 V N 0.478 120.387 119.914 -0.007 0.000 2.277 17 V HA -0.643 3.521 4.120 0.073 0.000 0.253 17 V C 1.649 177.775 176.094 0.054 0.000 1.067 17 V CA 5.238 67.567 62.300 0.047 0.000 1.047 17 V CB -0.281 31.595 31.823 0.089 0.000 0.649 17 V HN -0.321 7.828 8.190 -0.069 0.000 0.447 18 E N -1.915 118.307 120.200 0.037 0.000 2.147 18 E HA -0.381 3.992 4.350 0.039 0.000 0.199 18 E C 2.447 179.056 176.600 0.015 0.000 1.005 18 E CA 2.956 59.374 56.400 0.029 0.000 0.810 18 E CB -0.246 29.467 29.700 0.021 0.000 0.736 18 E HN -0.521 7.853 8.360 0.026 0.001 0.460 19 V N -0.946 118.972 119.914 0.006 0.000 2.535 19 V HA -0.262 3.845 4.120 -0.022 0.000 0.246 19 V C 1.945 178.031 176.094 -0.013 0.000 1.045 19 V CA 2.610 64.901 62.300 -0.015 0.000 1.058 19 V CB -0.316 31.486 31.823 -0.034 0.000 0.689 19 V HN 0.078 8.128 8.190 0.009 0.145 0.461 20 L N -0.322 120.922 121.223 0.035 0.000 1.994 20 L HA -0.504 3.851 4.340 0.026 0.000 0.208 20 L C 2.033 178.921 176.870 0.031 0.000 1.071 20 L CA 3.627 58.512 54.840 0.074 0.000 0.745 20 L CB -0.627 41.561 42.059 0.216 0.000 0.892 20 L HN -0.220 7.956 8.230 0.049 0.083 0.431 21 E N -1.527 118.714 120.200 0.069 0.000 2.086 21 E HA -0.465 3.950 4.350 0.109 0.000 0.205 21 E C 2.307 178.911 176.600 0.007 0.000 1.027 21 E CA 2.931 59.368 56.400 0.062 0.000 0.830 21 E CB -0.411 29.319 29.700 0.050 0.000 0.751 21 E HN 0.263 8.669 8.360 0.077 0.000 0.456 22 S N -2.133 113.555 115.700 -0.021 0.000 2.400 22 S HA -0.257 4.199 4.470 -0.024 0.000 0.234 22 S C 1.874 176.425 174.600 -0.082 0.000 1.049 22 S CA 2.868 61.042 58.200 -0.042 0.000 1.039 22 S CB 0.035 63.207 63.200 -0.046 0.000 0.856 22 S HN -0.511 7.794 8.310 -0.011 -0.002 0.465 23 I N -0.447 120.019 120.570 -0.173 0.000 2.385 23 I HA -0.200 3.852 4.170 -0.198 0.000 0.244 23 I C 0.848 176.803 176.117 -0.270 0.000 1.089 23 I CA 2.458 63.569 61.300 -0.314 0.000 1.410 23 I CB 0.918 38.555 38.000 -0.604 0.000 1.117 23 I HN -0.365 7.607 8.210 -0.173 0.134 0.429 24 Y N -2.463 117.856 120.300 0.032 0.000 2.882 24 Y HA 0.106 4.662 4.550 0.010 0.000 0.361 24 Y C 1.285 177.193 175.900 0.014 0.000 1.058 24 Y CA -1.738 56.372 58.100 0.017 0.000 1.575 24 Y CB -2.082 36.387 38.460 0.015 0.000 1.383 24 Y HN -0.093 7.900 8.280 -0.301 0.106 0.515 25 L N 0.988 122.269 121.223 0.096 0.000 2.011 25 L HA -0.476 3.958 4.340 0.053 -0.062 0.225 25 L C 1.073 177.984 176.870 0.068 0.000 1.084 25 L CA 3.922 58.799 54.840 0.062 0.000 0.791 25 L CB -0.397 41.681 42.059 0.031 0.000 0.898 25 L HN -0.603 7.563 8.230 0.048 0.093 0.440 26 D N -5.941 114.500 120.400 0.067 0.000 2.463 26 D HA -0.074 4.587 4.640 0.035 0.000 0.237 26 D C 1.233 177.565 176.300 0.053 0.000 1.013 26 D CA 0.504 54.532 54.000 0.046 0.000 0.910 26 D CB 0.457 41.272 40.800 0.026 0.000 1.080 26 D HN 0.192 8.606 8.370 0.073 0.000 0.498 27 E N -1.020 119.229 120.200 0.082 0.000 2.136 27 E HA -0.316 4.048 4.350 0.024 0.000 0.202 27 E C -0.355 176.247 176.600 0.003 0.000 1.019 27 E CA 2.476 58.909 56.400 0.056 0.000 0.819 27 E CB 0.262 30.039 29.700 0.128 0.000 0.739 27 E HN 0.249 8.672 8.360 0.104 0.000 0.458 28 L N -3.869 117.388 121.223 0.056 0.000 2.346 28 L HA 0.390 4.854 4.340 -0.023 -0.137 0.276 28 L C -1.439 175.472 176.870 0.069 0.000 1.006 28 L CA -1.426 53.427 54.840 0.021 0.000 0.817 28 L CB 2.576 44.629 42.059 -0.010 0.000 1.272 28 L HN -0.687 7.515 8.230 0.149 0.117 0.421 29 Q N 3.850 123.698 119.800 0.080 0.000 2.274 29 Q HA 0.280 4.656 4.340 0.059 0.000 0.260 29 Q C -1.523 174.548 176.000 0.119 0.000 0.974 29 Q CA -2.263 53.593 55.803 0.089 0.000 0.876 29 Q CB 3.320 32.101 28.738 0.072 0.000 1.297 29 Q HN 0.018 8.343 8.270 0.091 0.000 0.446 30 V N 2.342 122.299 119.914 0.071 0.000 2.577 30 V HA 0.422 4.753 4.120 0.079 -0.163 0.303 30 V C -0.575 175.491 176.094 -0.047 0.000 1.042 30 V CA -1.054 61.273 62.300 0.045 0.000 0.872 30 V CB 2.398 34.256 31.823 0.058 0.000 0.998 30 V HN 0.305 8.520 8.190 0.041 0.000 0.423 31 I N 9.047 129.565 120.570 -0.087 0.000 2.276 31 I HA 0.051 4.125 4.170 -0.160 0.000 0.290 31 I C -0.634 175.186 176.117 -0.495 0.000 1.109 31 I CA -1.769 59.417 61.300 -0.190 0.000 1.229 31 I CB -1.325 36.628 38.000 -0.078 0.000 1.452 31 I HN 0.490 8.684 8.210 -0.026 0.000 0.497 32 K N 7.851 127.907 120.400 -0.575 0.000 2.518 32 K HA -0.170 3.097 4.320 -1.756 0.000 0.276 32 K C 0.396 176.532 176.600 -0.774 0.000 0.974 32 K CA 1.089 56.813 56.287 -0.938 0.000 0.986 32 K CB 0.208 32.396 32.500 -0.521 0.000 0.901 32 K HN -0.003 8.022 8.250 -0.374 0.000 0.497 33 G N -0.222 108.021 108.800 -0.928 0.000 4.773 33 G HA2 -0.042 3.749 3.960 -0.282 0.000 0.269 33 G HA3 -0.042 3.675 3.960 -0.405 0.000 0.269 33 G C -0.908 173.940 174.900 -0.087 0.000 0.992 33 G CA -0.454 44.402 45.100 -0.408 0.000 0.775 33 G HN 0.015 7.465 8.290 -1.400 0.000 0.471 34 N N -2.128 116.539 118.700 -0.054 0.000 2.666 34 N HA -0.390 4.417 4.740 0.112 0.000 0.248 34 N C -0.139 175.536 175.510 0.275 0.000 1.118 34 N CA 0.818 53.932 53.050 0.107 0.000 0.722 34 N CB -0.638 37.889 38.487 0.066 0.000 1.050 34 N HN 0.116 8.389 8.380 -0.179 0.000 0.550 35 G N -6.718 102.378 108.800 0.493 0.000 2.424 35 G HA2 -0.442 4.141 3.960 1.038 0.000 0.290 35 G HA3 -0.442 3.975 3.960 0.762 0.000 0.290 35 G C -0.488 174.743 174.900 0.552 0.000 0.912 35 G CA 0.766 46.320 45.100 0.756 0.000 1.142 35 G HN 0.007 8.552 8.290 0.493 0.041 0.501 36 R N 0.500 121.229 120.500 0.382 0.000 2.666 36 R HA 0.109 4.578 4.340 0.215 0.000 0.275 36 R C 0.662 177.093 176.300 0.219 0.000 1.266 36 R CA -1.200 55.043 56.100 0.238 0.000 1.401 36 R CB -0.683 29.708 30.300 0.151 0.000 1.145 36 R HN -0.363 8.125 8.270 0.359 -0.002 0.581 37 T N 1.371 116.050 114.554 0.209 0.000 3.757 37 T HA -0.409 4.009 4.350 0.112 0.000 0.349 37 T C -1.153 173.664 174.700 0.194 0.000 0.760 37 T CA 1.651 63.841 62.100 0.150 0.000 1.833 37 T CB -0.552 68.365 68.868 0.082 0.000 1.881 37 T HN 0.646 9.011 8.240 0.208 0.000 0.753 38 S N 0.685 116.562 115.700 0.294 0.000 2.482 38 S HA 0.355 4.942 4.470 0.194 0.000 0.303 38 S C -2.298 172.535 174.600 0.388 0.000 1.091 38 S CA -1.947 56.411 58.200 0.262 0.000 1.057 38 S CB 2.248 65.558 63.200 0.184 0.000 1.031 38 S HN -0.256 8.231 8.310 0.387 0.055 0.485 39 P HA 0.142 4.955 4.420 0.363 -0.175 0.271 39 P C -1.489 176.004 177.300 0.321 0.000 1.226 39 P CA -0.538 62.744 63.100 0.304 0.000 0.765 39 P CB 0.525 32.334 31.700 0.183 0.000 0.835 40 W N 3.309 124.589 121.300 -0.035 0.000 2.184 40 W HA -0.088 4.525 4.660 -0.079 0.000 0.338 40 W C -0.302 176.157 176.519 -0.099 0.000 1.257 40 W CA -1.175 56.105 57.345 -0.108 0.000 1.243 40 W CB 0.729 30.044 29.460 -0.242 0.000 1.122 40 W HN 0.636 9.021 8.180 0.462 0.072 0.585 41 E N -0.118 120.125 120.200 0.072 0.000 2.222 41 E HA 0.836 5.331 4.350 -0.079 -0.192 0.267 41 E C -1.379 175.189 176.600 -0.052 0.000 0.884 41 E CA -1.351 55.026 56.400 -0.037 0.000 0.764 41 E CB 3.782 33.475 29.700 -0.011 0.000 1.169 41 E HN 0.254 8.617 8.360 0.004 0.000 0.413 42 I N 4.025 124.469 120.570 -0.209 0.000 2.534 42 I HA 0.656 5.054 4.170 0.051 -0.198 0.288 42 I C -1.519 174.430 176.117 -0.280 0.000 1.077 42 I CA -1.007 60.226 61.300 -0.111 0.000 1.051 42 I CB 3.565 41.542 38.000 -0.038 0.000 1.234 42 I HN 0.603 8.624 8.210 -0.315 0.000 0.425 43 Y N 5.366 125.651 120.300 -0.026 0.000 2.567 43 Y HA 0.978 5.703 4.550 -0.030 -0.193 0.333 43 Y C -0.378 175.475 175.900 -0.077 0.000 1.106 43 Y CA -2.231 55.844 58.100 -0.040 0.000 1.157 43 Y CB 3.586 42.025 38.460 -0.035 0.000 1.277 43 Y HN 0.084 8.562 8.280 0.330 0.000 0.490 44 I N -2.557 118.044 120.570 0.051 0.000 2.763 44 I HA 0.356 4.638 4.170 -0.060 -0.147 0.292 44 I C -2.531 173.493 176.117 -0.154 0.000 1.610 44 I CA -0.233 61.018 61.300 -0.081 0.000 1.002 44 I CB 4.006 41.901 38.000 -0.174 0.000 1.416 44 I HN -0.007 8.255 8.210 0.088 0.000 0.479 45 T N 9.065 123.514 114.554 -0.174 0.000 2.770 45 T HA 0.361 4.530 4.350 -0.302 0.000 0.283 45 T C -0.949 173.594 174.700 -0.263 0.000 0.988 45 T CA -0.267 61.701 62.100 -0.219 0.000 0.957 45 T CB 0.872 69.674 68.868 -0.110 0.000 0.930 45 T HN 0.114 8.270 8.240 -0.140 0.000 0.443 46 L N 7.063 128.008 121.223 -0.463 0.000 2.370 46 L HA 0.487 4.623 4.340 -0.340 0.000 0.266 46 L C -1.829 174.884 176.870 -0.263 0.000 1.002 46 L CA -0.971 53.616 54.840 -0.421 0.000 0.818 46 L CB 3.451 45.217 42.059 -0.488 0.000 1.325 46 L HN -0.101 7.708 8.230 -0.702 0.000 0.418 47 H N -2.158 116.823 119.070 -0.148 0.000 2.894 47 H HA 0.496 5.025 4.556 -0.045 0.000 0.367 47 H C -2.326 172.990 175.328 -0.020 0.000 1.144 47 H CA -3.538 52.465 56.048 -0.075 0.000 1.180 47 H CB 1.353 31.053 29.762 -0.104 0.000 1.758 47 H HN 0.084 7.941 8.280 -0.704 0.000 0.541 48 P HA 0.010 4.441 4.420 0.019 0.000 0.269 48 P C -0.911 176.433 177.300 0.073 0.000 1.252 48 P CA -0.109 63.025 63.100 0.056 0.000 0.780 48 P CB 0.318 32.062 31.700 0.073 0.000 0.829 49 A N 4.176 127.014 122.820 0.030 0.000 2.503 49 A HA 0.137 4.518 4.320 0.102 0.000 0.263 49 A C -0.432 177.173 177.584 0.036 0.000 1.360 49 A CA 0.738 52.806 52.037 0.051 0.000 0.969 49 A CB -0.504 18.506 19.000 0.018 0.000 1.000 49 A HN 0.459 8.598 8.150 -0.018 0.000 0.530 50 T N -1.579 112.997 114.554 0.036 0.000 3.056 50 T HA -0.106 4.258 4.350 0.024 0.000 0.243 50 T C -0.110 174.609 174.700 0.032 0.000 0.995 50 T CA -0.076 62.041 62.100 0.029 0.000 1.091 50 T CB 0.242 69.124 68.868 0.024 0.000 0.990 50 T HN -0.286 7.862 8.240 0.043 0.119 0.464 51 A N 2.036 124.879 122.820 0.039 0.000 2.639 51 A HA -0.095 4.246 4.320 0.034 0.000 0.295 51 A C -0.392 177.214 177.584 0.037 0.000 1.443 51 A CA 0.944 53.004 52.037 0.039 0.000 1.117 51 A CB -0.861 18.167 19.000 0.046 0.000 1.098 51 A HN -0.009 8.168 8.150 0.044 0.000 0.552 52 E N 3.272 123.490 120.200 0.030 0.000 2.354 52 E HA 0.142 4.509 4.350 0.028 0.000 0.203 52 E C 0.269 176.884 176.600 0.024 0.000 0.841 52 E CA 1.192 57.608 56.400 0.027 0.000 1.046 52 E CB 0.986 30.700 29.700 0.024 0.000 1.040 52 E HN -0.068 8.309 8.360 0.028 0.000 0.504 53 D N -1.467 118.946 120.400 0.022 0.000 2.369 53 D HA 0.074 4.725 4.640 0.019 0.000 0.231 53 D C 0.385 176.698 176.300 0.021 0.000 0.967 53 D CA 1.090 55.102 54.000 0.020 0.000 0.905 53 D CB 0.972 41.782 40.800 0.017 0.000 1.044 53 D HN 0.224 8.608 8.370 0.022 0.000 0.487 54 Q N 0.270 120.084 119.800 0.023 0.000 2.839 54 Q HA -0.160 4.192 4.340 0.021 0.000 0.229 54 Q C -0.851 175.166 176.000 0.029 0.000 1.140 54 Q CA 0.386 56.204 55.803 0.025 0.000 1.077 54 Q CB 0.827 29.581 28.738 0.026 0.000 1.335 54 Q HN -0.041 8.243 8.270 0.023 0.000 0.610 55 D N -1.297 119.120 120.400 0.030 0.000 2.466 55 D HA 0.055 4.715 4.640 0.033 0.000 0.262 55 D C 0.547 176.875 176.300 0.046 0.000 1.177 55 D CA -0.078 53.942 54.000 0.033 0.000 1.035 55 D CB 0.696 41.512 40.800 0.026 0.000 1.105 55 D HN -0.105 8.281 8.370 0.027 0.000 0.551 56 S N -1.483 114.249 115.700 0.054 0.000 3.614 56 S HA -0.321 4.199 4.470 0.083 0.000 0.360 56 S C -0.242 174.422 174.600 0.106 0.000 1.023 56 S CA 0.406 58.654 58.200 0.079 0.000 1.114 56 S CB -0.270 62.972 63.200 0.069 0.000 0.907 56 S HN 0.262 8.599 8.310 0.044 0.000 0.470 57 Q N -2.609 117.248 119.800 0.096 0.000 2.443 57 Q HA -0.281 4.100 4.340 0.069 0.000 0.213 57 Q C -0.327 175.739 176.000 0.109 0.000 0.982 57 Q CA 1.554 57.408 55.803 0.085 0.000 0.894 57 Q CB 0.244 29.019 28.738 0.063 0.000 0.947 57 Q HN 0.230 8.539 8.270 0.081 0.009 0.480 58 Y N 0.191 120.503 120.300 0.019 0.000 2.404 58 Y HA -0.083 4.474 4.550 0.012 0.000 0.344 58 Y C -1.864 174.058 175.900 0.036 0.000 0.995 58 Y CA -0.025 58.086 58.100 0.019 0.000 1.201 58 Y CB -0.046 38.421 38.460 0.011 0.000 1.151 58 Y HN -0.696 7.648 8.280 0.246 0.084 0.517 59 V N 6.891 126.692 119.914 -0.189 0.000 2.850 59 V HA 0.212 4.387 4.120 0.091 0.000 0.276 59 V C -3.206 172.837 176.094 -0.086 0.000 1.467 59 V CA -0.189 62.095 62.300 -0.027 0.000 0.926 59 V CB 1.805 33.684 31.823 0.093 0.000 1.131 59 V HN 0.093 8.033 8.190 -0.418 0.000 0.453 60 C N 6.528 125.800 119.300 -0.047 0.000 3.239 60 C HA 0.618 5.111 4.460 0.054 0.000 0.317 60 C C -2.560 172.520 174.990 0.150 0.000 1.310 60 C CA -1.923 57.094 59.018 -0.001 0.000 1.371 60 C CB 3.475 31.124 27.740 -0.151 0.000 1.714 60 C HN -0.173 8.059 8.230 0.003 0.000 0.473 61 F N 0.483 120.433 119.950 -0.000 0.000 2.628 61 F HA 0.615 5.312 4.527 0.024 -0.156 0.309 61 F C -2.590 173.220 175.800 0.016 0.000 1.108 61 F CA -1.822 56.187 58.000 0.015 0.000 0.971 61 F CB 2.999 42.008 39.000 0.015 0.000 1.279 61 F HN -0.162 8.024 8.300 -0.191 0.000 0.441 62 T N 5.409 120.008 114.554 0.075 0.000 2.727 62 T HA 0.322 4.734 4.350 -0.176 -0.168 0.298 62 T C -1.303 173.481 174.700 0.140 0.000 0.942 62 T CA 0.568 62.669 62.100 0.000 0.000 0.997 62 T CB 0.619 69.541 68.868 0.089 0.000 0.917 62 T HN 0.150 8.682 8.240 0.215 -0.163 0.487 63 L N 10.404 131.634 121.223 0.012 0.000 2.315 63 L HA 0.124 4.647 4.340 0.305 0.000 0.283 63 L C -2.138 174.742 176.870 0.016 0.000 1.089 63 L CA -0.366 54.560 54.840 0.144 0.000 0.833 63 L CB 1.105 43.237 42.059 0.121 0.000 1.170 63 L HN 0.448 8.552 8.230 -0.209 0.000 0.442 64 V N 6.742 126.646 119.914 -0.016 0.000 2.398 64 V HA 0.491 4.569 4.120 -0.380 -0.185 0.286 64 V C -1.483 174.510 176.094 -0.168 0.000 1.026 64 V CA -1.661 60.510 62.300 -0.216 0.000 0.868 64 V CB 1.129 32.812 31.823 -0.232 0.000 0.982 64 V HN 0.120 8.342 8.190 0.053 0.000 0.443 65 L N 6.771 127.865 121.223 -0.215 0.000 2.333 65 L HA 0.403 4.702 4.340 -0.068 0.000 0.280 65 L C -1.385 175.419 176.870 -0.111 0.000 1.004 65 L CA -1.224 53.548 54.840 -0.113 0.000 0.820 65 L CB 2.539 44.555 42.059 -0.073 0.000 1.247 65 L HN 1.075 9.004 8.230 -0.318 0.111 0.416 66 Q N 3.955 123.728 119.800 -0.046 0.000 2.462 66 Q HA 0.536 5.078 4.340 -0.013 -0.209 0.247 66 Q C -0.899 175.127 176.000 0.044 0.000 1.044 66 Q CA -1.282 54.519 55.803 -0.003 0.000 0.803 66 Q CB 1.330 30.074 28.738 0.011 0.000 1.190 66 Q HN -0.077 8.179 8.270 -0.024 0.000 0.507 67 V N 5.943 125.879 119.914 0.037 0.000 2.405 67 V HA 0.177 4.338 4.120 0.068 0.000 0.264 67 V C -1.785 174.391 176.094 0.137 0.000 1.048 67 V CA -3.388 58.920 62.300 0.013 0.000 0.966 67 V CB -0.453 31.196 31.823 -0.290 0.000 1.015 67 V HN 0.387 8.598 8.190 0.036 0.000 0.477 68 P HA 0.026 4.577 4.420 0.220 0.000 0.288 68 P C 0.022 177.532 177.300 0.350 0.000 1.291 68 P CA -0.699 62.544 63.100 0.239 0.000 0.766 68 P CB 0.663 32.474 31.700 0.184 0.000 1.242 69 A N -1.249 121.718 122.820 0.244 0.000 1.874 69 A HA -0.196 4.226 4.320 0.169 0.000 0.214 69 A C 0.883 178.443 177.584 -0.041 0.000 1.189 69 A CA 2.174 54.264 52.037 0.089 0.000 0.615 69 A CB -0.475 18.522 19.000 -0.005 0.000 0.830 69 A HN 0.156 8.415 8.150 0.182 0.000 0.443 70 E N -2.622 117.611 120.200 0.055 0.000 2.114 70 E HA -0.329 4.026 4.350 0.008 0.000 0.199 70 E C 0.436 177.150 176.600 0.190 0.000 1.008 70 E CA 1.151 57.600 56.400 0.081 0.000 0.810 70 E CB -0.142 29.612 29.700 0.089 0.000 0.739 70 E HN -0.031 8.376 8.360 0.079 0.000 0.456 71 Y N 0.448 120.815 120.300 0.112 0.000 3.142 71 Y HA -0.247 4.599 4.550 0.085 -0.245 0.347 71 Y C -0.437 175.520 175.900 0.095 0.000 1.269 71 Y CA -0.035 58.147 58.100 0.137 0.000 1.560 71 Y CB 0.446 39.039 38.460 0.222 0.000 1.220 71 Y HN -0.389 8.092 8.280 0.344 0.005 0.626 72 P HA -0.139 2.891 4.420 -2.317 0.000 0.223 72 P C -0.687 176.339 177.300 -0.457 0.000 1.151 72 P CA 1.282 63.739 63.100 -1.072 0.000 0.787 72 P CB 0.800 31.971 31.700 -0.881 0.000 0.788 73 H N -0.739 118.222 119.070 -0.182 0.000 2.375 73 H HA -0.311 4.180 4.556 -0.109 0.000 0.289 73 H C 0.208 175.492 175.328 -0.073 0.000 1.121 73 H CA 2.297 58.281 56.048 -0.107 0.000 1.207 73 H CB -0.171 29.544 29.762 -0.079 0.000 1.355 73 H HN -0.289 7.603 8.280 -0.588 0.036 0.486 74 E N -2.674 117.576 120.200 0.083 0.000 2.207 74 E HA 0.164 4.550 4.350 0.060 0.000 0.270 74 E C -1.157 175.497 176.600 0.090 0.000 0.927 74 E CA -1.475 54.975 56.400 0.084 0.000 0.799 74 E CB 2.209 31.979 29.700 0.116 0.000 1.172 74 E HN -0.505 7.899 8.360 0.107 0.020 0.404 75 V N 0.322 120.283 119.914 0.079 0.000 2.583 75 V HA 0.364 4.548 4.120 0.107 0.000 0.287 75 V C -1.480 174.701 176.094 0.144 0.000 1.051 75 V CA -3.256 59.104 62.300 0.100 0.000 1.010 75 V CB 0.342 32.199 31.823 0.056 0.000 0.988 75 V HN 0.131 8.358 8.190 0.063 0.000 0.478 76 P HA 0.034 4.665 4.420 0.140 -0.127 0.271 76 P C -0.682 176.664 177.300 0.076 0.000 1.226 76 P CA -0.521 62.660 63.100 0.135 0.000 0.765 76 P CB 0.703 32.476 31.700 0.123 0.000 0.835 77 Q N 3.075 122.912 119.800 0.062 0.000 2.242 77 Q HA -0.113 4.252 4.340 0.042 0.000 0.284 77 Q C -0.512 175.501 176.000 0.022 0.000 1.130 77 Q CA 0.039 55.867 55.803 0.041 0.000 0.940 77 Q CB -0.660 28.102 28.738 0.040 0.000 1.146 77 Q HN -0.107 8.207 8.270 0.072 0.000 0.388 78 I N 7.680 128.260 120.570 0.018 0.000 2.379 78 I HA 0.038 4.210 4.170 0.002 0.000 0.290 78 I C 0.118 176.239 176.117 0.008 0.000 1.063 78 I CA 0.274 61.579 61.300 0.008 0.000 1.351 78 I CB -0.000 38.002 38.000 0.003 0.000 1.410 78 I HN 0.184 8.407 8.210 0.021 0.000 0.505 79 S N 8.143 123.848 115.700 0.008 0.000 2.671 79 S HA 0.445 4.928 4.470 0.021 0.000 0.299 79 S C -1.670 172.958 174.600 0.046 0.000 1.116 79 S CA -1.246 56.967 58.200 0.021 0.000 0.912 79 S CB 3.011 66.221 63.200 0.017 0.000 1.130 79 S HN 0.449 8.757 8.310 -0.002 0.000 0.501 80 I N -0.143 120.462 120.570 0.059 0.000 2.534 80 I HA 0.375 4.791 4.170 0.176 -0.141 0.288 80 I C -0.681 175.504 176.117 0.115 0.000 1.077 80 I CA -0.684 60.682 61.300 0.110 0.000 1.051 80 I CB 2.838 40.861 38.000 0.040 0.000 1.234 80 I HN 0.117 8.354 8.210 0.047 0.000 0.425 81 R N 4.913 125.507 120.500 0.157 0.000 2.832 81 R HA 0.433 4.837 4.340 0.106 0.000 0.271 81 R C -0.742 175.644 176.300 0.145 0.000 0.996 81 R CA -1.795 54.386 56.100 0.134 0.000 0.977 81 R CB 3.370 33.755 30.300 0.142 0.000 1.168 81 R HN 0.544 8.934 8.270 0.200 0.000 0.482 82 N N -2.852 115.915 118.700 0.112 0.000 2.699 82 N HA -0.247 4.547 4.740 0.091 0.000 0.256 82 N C -2.142 173.451 175.510 0.139 0.000 0.993 82 N CA 0.132 53.247 53.050 0.108 0.000 0.759 82 N CB -1.580 36.964 38.487 0.095 0.000 0.906 82 N HN 0.499 8.937 8.380 0.095 0.000 0.541 83 P HA -0.117 4.424 4.420 0.202 0.000 0.259 83 P C -1.421 175.954 177.300 0.124 0.000 1.635 83 P CA 0.066 63.247 63.100 0.135 0.000 1.199 83 P CB -0.629 31.113 31.700 0.069 0.000 1.850 84 R N 2.112 122.710 120.500 0.162 0.000 2.643 84 R HA 0.133 4.559 4.340 0.144 0.000 0.272 84 R C 1.401 177.817 176.300 0.193 0.000 0.995 84 R CA -1.353 54.855 56.100 0.179 0.000 1.032 84 R CB 1.760 32.206 30.300 0.243 0.000 1.126 84 R HN -0.213 8.147 8.270 0.187 0.022 0.505 85 G N 0.919 109.842 108.800 0.205 0.000 2.609 85 G HA2 -0.388 3.700 3.960 0.213 0.000 0.235 85 G HA3 -0.388 3.696 3.960 0.206 0.000 0.235 85 G C -0.654 174.316 174.900 0.116 0.000 1.177 85 G CA 0.914 46.130 45.100 0.193 0.000 0.707 85 G HN 0.342 8.746 8.290 0.191 0.000 0.513 86 L N 0.410 121.689 121.223 0.093 0.000 2.399 86 L HA -0.050 4.432 4.340 0.042 -0.118 0.266 86 L C -0.435 176.454 176.870 0.031 0.000 1.114 86 L CA -0.491 54.375 54.840 0.043 0.000 0.804 86 L CB 1.139 43.195 42.059 -0.005 0.000 1.146 86 L HN -0.355 7.822 8.230 0.114 0.121 0.451 87 S N -0.263 115.446 115.700 0.016 0.000 2.654 87 S HA 0.116 4.597 4.470 0.019 0.000 0.283 87 S C 0.801 175.404 174.600 0.004 0.000 1.180 87 S CA -1.796 56.412 58.200 0.013 0.000 1.021 87 S CB 2.654 65.861 63.200 0.013 0.000 1.018 87 S HN 0.295 8.954 8.310 0.010 -0.342 0.532 88 D N 4.713 125.115 120.400 0.004 0.000 2.133 88 D HA -0.364 4.276 4.640 0.001 0.000 0.192 88 D C 1.370 177.675 176.300 0.009 0.000 1.001 88 D CA 4.061 58.060 54.000 -0.001 0.000 0.844 88 D CB 0.197 40.988 40.800 -0.014 0.000 0.944 88 D HN 0.578 8.951 8.370 0.005 0.000 0.447 89 E N -1.807 118.399 120.200 0.009 0.000 2.058 89 E HA -0.389 3.981 4.350 0.033 0.000 0.194 89 E C 2.312 178.934 176.600 0.037 0.000 0.997 89 E CA 3.361 59.776 56.400 0.026 0.000 0.801 89 E CB -0.096 29.613 29.700 0.015 0.000 0.746 89 E HN -0.286 8.074 8.360 0.003 0.002 0.450 90 Q N -1.959 117.846 119.800 0.009 0.000 2.020 90 Q HA -0.338 3.994 4.340 -0.013 0.000 0.202 90 Q C 2.643 178.615 176.000 -0.046 0.000 0.982 90 Q CA 3.072 58.865 55.803 -0.017 0.000 0.838 90 Q CB -0.048 28.674 28.738 -0.026 0.000 0.899 90 Q HN -0.095 8.110 8.270 0.005 0.069 0.423 91 I N -0.741 119.797 120.570 -0.053 0.000 2.113 91 I HA -0.658 3.389 4.170 -0.205 0.000 0.242 91 I C 2.068 178.163 176.117 -0.038 0.000 1.057 91 I CA 3.958 65.202 61.300 -0.093 0.000 1.314 91 I CB -0.276 37.694 38.000 -0.050 0.000 1.022 91 I HN 0.341 8.531 8.210 -0.033 0.000 0.408 92 H N -0.541 118.484 119.070 -0.074 0.000 2.319 92 H HA -0.344 4.182 4.556 -0.051 0.000 0.299 92 H C 2.260 177.556 175.328 -0.053 0.000 1.092 92 H CA 3.965 59.981 56.048 -0.053 0.000 1.302 92 H CB -0.027 29.715 29.762 -0.033 0.000 1.373 92 H HN -0.363 7.994 8.280 0.129 0.000 0.497 93 T N 1.035 115.571 114.554 -0.031 0.000 2.897 93 T HA -0.382 3.906 4.350 -0.103 0.000 0.271 93 T C 1.922 176.553 174.700 -0.116 0.000 1.084 93 T CA 4.273 66.325 62.100 -0.081 0.000 1.123 93 T CB -0.270 68.578 68.868 -0.033 0.000 0.865 93 T HN -0.320 7.875 8.240 0.047 0.073 0.496 94 I N -0.341 120.146 120.570 -0.138 0.000 2.716 94 I HA -0.252 3.845 4.170 -0.121 0.000 0.259 94 I C 0.800 176.833 176.117 -0.140 0.000 1.172 94 I CA 2.651 63.858 61.300 -0.156 0.000 1.478 94 I CB -0.047 37.792 38.000 -0.268 0.000 1.104 94 I HN -0.353 7.602 8.210 -0.130 0.177 0.439 95 L N -0.840 120.285 121.223 -0.163 0.000 2.095 95 L HA -0.334 3.950 4.340 -0.094 0.000 0.204 95 L C 1.926 178.703 176.870 -0.155 0.000 1.080 95 L CA 2.943 57.698 54.840 -0.141 0.000 0.759 95 L CB -0.437 41.543 42.059 -0.131 0.000 0.914 95 L HN -0.406 7.595 8.230 -0.180 0.121 0.439 96 Q N -1.020 118.635 119.800 -0.241 0.000 2.016 96 Q HA -0.342 3.906 4.340 -0.154 0.000 0.200 96 Q C 2.180 178.140 176.000 -0.066 0.000 0.978 96 Q CA 3.188 58.883 55.803 -0.179 0.000 0.833 96 Q CB -0.543 28.056 28.738 -0.232 0.000 0.895 96 Q HN 0.103 8.175 8.270 -0.329 0.000 0.427 97 V N 0.587 120.465 119.914 -0.061 0.000 2.231 97 V HA -0.478 3.660 4.120 0.030 0.000 0.248 97 V C 1.628 177.722 176.094 -0.001 0.000 1.054 97 V CA 3.227 65.522 62.300 -0.008 0.000 1.015 97 V CB -0.040 31.769 31.823 -0.024 0.000 0.638 97 V HN -0.832 7.300 8.190 -0.096 0.000 0.444 98 L N -2.463 118.741 121.223 -0.031 0.000 2.017 98 L HA -0.376 3.937 4.340 -0.045 0.000 0.208 98 L C 2.156 179.012 176.870 -0.023 0.000 1.073 98 L CA 2.601 57.421 54.840 -0.034 0.000 0.745 98 L CB -0.708 41.334 42.059 -0.029 0.000 0.894 98 L HN -0.713 7.488 8.230 -0.049 0.000 0.432 99 G N -2.042 106.752 108.800 -0.010 0.000 2.624 99 G HA2 -0.531 3.435 3.960 0.010 0.000 0.221 99 G HA3 -0.531 3.467 3.960 0.009 -0.033 0.221 99 G C 1.103 176.034 174.900 0.052 0.000 1.169 99 G CA 2.632 47.740 45.100 0.014 0.000 0.771 99 G HN 0.148 8.313 8.290 -0.029 0.107 0.598 100 H N 2.595 121.651 119.070 -0.022 0.000 2.276 100 H HA -0.216 4.333 4.556 -0.012 0.000 0.301 100 H C 2.277 177.601 175.328 -0.007 0.000 1.073 100 H CA 2.214 58.253 56.048 -0.015 0.000 1.311 100 H CB -0.114 29.637 29.762 -0.019 0.000 1.379 100 H HN -0.686 7.675 8.280 0.135 -0.000 0.494 101 V N 0.174 119.804 119.914 -0.473 0.000 2.357 101 V HA -0.680 3.008 4.120 -0.720 0.000 0.257 101 V C 1.797 177.751 176.094 -0.233 0.000 1.082 101 V CA 4.193 66.221 62.300 -0.453 0.000 1.078 101 V CB -0.310 31.385 31.823 -0.214 0.000 0.663 101 V HN -0.665 7.379 8.190 -0.244 0.000 0.455 102 A N -1.684 121.070 122.820 -0.111 0.000 1.859 102 A HA -0.366 3.942 4.320 -0.021 0.000 0.217 102 A C 2.379 179.940 177.584 -0.039 0.000 1.198 102 A CA 3.196 55.211 52.037 -0.037 0.000 0.629 102 A CB -0.865 18.140 19.000 0.009 0.000 0.830 102 A HN -0.148 7.931 8.150 -0.090 0.017 0.446 103 K N -0.644 119.749 120.400 -0.012 0.000 2.063 103 K HA -0.383 3.937 4.320 -0.000 0.000 0.208 103 K C 2.303 178.901 176.600 -0.003 0.000 1.048 103 K CA 2.959 59.255 56.287 0.015 0.000 0.928 103 K CB -0.224 32.324 32.500 0.080 0.000 0.713 103 K HN -0.383 7.871 8.250 0.007 0.000 0.442 104 A N -2.618 120.177 122.820 -0.042 0.000 2.139 104 A HA -0.137 4.210 4.320 0.044 0.000 0.221 104 A C 0.763 178.317 177.584 -0.049 0.000 1.159 104 A CA 2.054 54.065 52.037 -0.044 0.000 0.662 104 A CB -0.517 18.363 19.000 -0.200 0.000 0.796 104 A HN -0.202 7.883 8.150 -0.109 0.000 0.463 105 G N -3.425 105.338 108.800 -0.062 0.000 4.433 105 G HA2 0.240 4.176 3.960 -0.041 0.000 0.304 105 G HA3 0.240 4.176 3.960 -0.040 0.000 0.304 105 G C -1.575 173.279 174.900 -0.078 0.000 1.254 105 G CA -0.773 44.296 45.100 -0.051 0.000 0.999 105 G HN -0.521 7.535 8.290 -0.072 0.191 0.576 106 L N -0.211 120.963 121.223 -0.081 0.000 2.399 106 L HA 0.050 4.277 4.340 -0.189 0.000 0.266 106 L C 1.001 177.788 176.870 -0.138 0.000 1.114 106 L CA 0.461 55.225 54.840 -0.127 0.000 0.804 106 L CB 0.961 42.970 42.059 -0.084 0.000 1.146 106 L HN -0.426 7.708 8.230 -0.055 0.063 0.451 107 G N 1.101 109.774 108.800 -0.213 0.000 2.258 107 G HA2 -0.227 3.583 3.960 -0.249 0.000 0.233 107 G HA3 -0.227 3.654 3.960 -0.131 0.000 0.233 107 G C -0.718 174.071 174.900 -0.184 0.000 1.006 107 G CA 0.086 45.069 45.100 -0.196 0.000 0.620 107 G HN 0.571 8.686 8.290 -0.292 0.000 0.511 108 T N -1.009 113.444 114.554 -0.168 0.000 2.754 108 T HA 0.054 4.341 4.350 -0.103 0.000 0.296 108 T C -1.601 173.049 174.700 -0.083 0.000 1.205 108 T CA -1.767 60.267 62.100 -0.109 0.000 1.009 108 T CB 2.403 71.234 68.868 -0.062 0.000 1.368 108 T HN -0.746 7.294 8.240 -0.176 0.095 0.509 109 A N -0.028 122.792 122.820 -0.000 0.000 2.584 109 A HA -0.096 4.333 4.320 0.183 0.000 0.239 109 A C 0.171 177.807 177.584 0.086 0.000 1.043 109 A CA 1.436 53.524 52.037 0.085 0.000 0.756 109 A CB 0.377 19.417 19.000 0.067 0.000 0.963 109 A HN 0.200 8.348 8.150 -0.004 0.000 0.511 110 M N -0.182 119.511 119.600 0.156 0.000 2.312 110 M HA 0.330 4.868 4.480 0.098 0.000 0.260 110 M C 1.685 178.081 176.300 0.160 0.000 1.253 110 M CA 0.906 56.282 55.300 0.127 0.000 1.114 110 M CB 1.723 34.371 32.600 0.080 0.000 1.660 110 M HN -0.400 8.050 8.290 0.266 0.000 0.581 111 L N 0.264 121.601 121.223 0.190 0.000 2.082 111 L HA -0.530 3.867 4.340 0.094 0.000 0.223 111 L C 1.831 178.785 176.870 0.140 0.000 1.086 111 L CA 3.167 58.087 54.840 0.132 0.000 0.793 111 L CB -1.082 41.038 42.059 0.102 0.000 0.896 111 L HN -0.377 8.005 8.230 0.253 0.000 0.441 112 Y N -1.451 118.894 120.300 0.076 0.000 2.030 112 Y HA -0.608 4.030 4.550 0.147 0.000 0.274 112 Y C 1.702 177.638 175.900 0.061 0.000 1.153 112 Y CA 3.901 62.057 58.100 0.094 0.000 1.115 112 Y CB -0.335 38.172 38.460 0.079 0.000 0.969 112 Y HN -0.135 8.323 8.280 0.308 0.007 0.488 113 E N -0.989 119.310 120.200 0.165 0.000 2.035 113 E HA -0.444 4.104 4.350 0.028 -0.182 0.204 113 E C 2.569 179.143 176.600 -0.044 0.000 1.025 113 E CA 3.083 59.509 56.400 0.045 0.000 0.835 113 E CB -0.320 29.419 29.700 0.065 0.000 0.764 113 E HN -0.652 7.879 8.360 0.285 0.000 0.457 114 L N -1.552 119.661 121.223 -0.017 0.000 1.997 114 L HA -0.495 3.822 4.340 -0.037 0.000 0.227 114 L C 2.158 178.986 176.870 -0.069 0.000 1.087 114 L CA 3.109 57.928 54.840 -0.033 0.000 0.797 114 L CB -0.390 41.665 42.059 -0.006 0.000 0.902 114 L HN -0.532 7.711 8.230 0.022 0.000 0.441 115 I N -2.581 117.924 120.570 -0.107 0.000 2.113 115 I HA -0.708 3.372 4.170 -0.150 0.000 0.242 115 I C 1.968 177.976 176.117 -0.182 0.000 1.064 115 I CA 3.701 64.894 61.300 -0.178 0.000 1.320 115 I CB -0.472 37.357 38.000 -0.285 0.000 1.028 115 I HN -0.515 7.645 8.210 -0.084 0.000 0.406 116 E N -1.249 118.821 120.200 -0.217 0.000 2.068 116 E HA -0.546 3.689 4.350 -0.191 0.000 0.207 116 E C 3.040 179.580 176.600 -0.100 0.000 1.032 116 E CA 3.038 59.331 56.400 -0.178 0.000 0.839 116 E CB -0.546 29.050 29.700 -0.173 0.000 0.758 116 E HN -0.480 7.655 8.360 -0.265 0.065 0.457 117 K N -0.830 119.527 120.400 -0.072 0.000 2.044 117 K HA -0.288 4.012 4.320 -0.034 0.000 0.210 117 K C 2.442 179.030 176.600 -0.019 0.000 1.049 117 K CA 2.394 58.657 56.287 -0.040 0.000 0.927 117 K CB -0.516 31.963 32.500 -0.035 0.000 0.713 117 K HN -0.491 7.712 8.250 -0.079 0.000 0.443 118 G N -2.747 106.047 108.800 -0.011 0.000 2.606 118 G HA2 -0.369 3.676 3.960 0.142 0.000 0.223 118 G HA3 -0.369 3.652 3.960 0.040 -0.037 0.223 118 G C 1.423 176.355 174.900 0.053 0.000 1.106 118 G CA 2.418 47.557 45.100 0.064 0.000 0.745 118 G HN -0.150 8.048 8.290 -0.036 0.071 0.597 119 K N 0.482 120.862 120.400 -0.032 0.000 2.056 119 K HA -0.088 4.195 4.320 -0.062 0.000 0.205 119 K C 2.120 178.705 176.600 -0.025 0.000 1.035 119 K CA 2.704 58.958 56.287 -0.055 0.000 0.955 119 K CB -0.029 32.412 32.500 -0.099 0.000 0.769 119 K HN -0.446 7.618 8.250 -0.058 0.151 0.447 120 E N 0.079 120.263 120.200 -0.027 0.000 2.095 120 E HA -0.352 3.988 4.350 -0.016 0.000 0.212 120 E C 2.893 179.491 176.600 -0.003 0.000 1.044 120 E CA 2.735 59.126 56.400 -0.015 0.000 0.857 120 E CB -0.465 29.226 29.700 -0.015 0.000 0.764 120 E HN -0.905 7.432 8.360 -0.038 0.000 0.462 121 I N -1.917 118.654 120.570 0.002 0.000 2.068 121 I HA -0.489 3.679 4.170 -0.004 0.000 0.238 121 I C 1.392 177.517 176.117 0.014 0.000 1.046 121 I CA 3.449 64.751 61.300 0.002 0.000 1.306 121 I CB -0.184 37.812 38.000 -0.006 0.000 1.023 121 I HN -0.283 7.926 8.210 -0.001 0.000 0.399 122 L N -4.113 117.136 121.223 0.043 0.000 2.064 122 L HA -0.314 4.066 4.340 0.067 0.000 0.216 122 L C 0.387 177.277 176.870 0.033 0.000 1.077 122 L CA 1.714 56.592 54.840 0.064 0.000 0.766 122 L CB 0.222 42.342 42.059 0.101 0.000 0.890 122 L HN -0.509 7.758 8.230 0.061 0.000 0.435 123 S N -1.901 113.808 115.700 0.015 0.000 2.601 123 S HA -0.047 4.432 4.470 0.016 0.000 0.271 123 S C -0.810 173.796 174.600 0.010 0.000 1.305 123 S CA -0.117 58.089 58.200 0.010 0.000 1.022 123 S CB 1.651 64.851 63.200 -0.001 0.000 0.940 123 S HN -0.613 7.599 8.310 0.009 0.103 0.525 124 G N -1.243 107.564 108.800 0.011 0.000 2.782 124 G HA2 0.278 4.243 3.960 0.008 0.000 0.304 124 G HA3 0.278 4.245 3.960 0.011 0.000 0.304 124 G C -2.334 172.572 174.900 0.010 0.000 1.315 124 G CA -1.504 43.602 45.100 0.010 0.000 0.791 124 G HN -0.146 8.152 8.290 0.013 0.000 0.519 125 P HA 0.174 4.599 4.420 0.009 0.000 0.275 125 P C -0.896 176.411 177.300 0.011 0.000 1.270 125 P CA -0.636 62.470 63.100 0.009 0.000 0.791 125 P CB 0.874 32.580 31.700 0.008 0.000 1.089 126 S N 0.364 116.070 115.700 0.010 0.000 2.429 126 S HA 0.260 4.737 4.470 0.013 0.000 0.302 126 S C -0.064 174.542 174.600 0.011 0.000 1.115 126 S CA -0.074 58.132 58.200 0.011 0.000 1.095 126 S CB 0.971 64.177 63.200 0.011 0.000 0.987 126 S HN 0.009 8.324 8.310 0.009 0.000 0.474 127 S N 5.876 121.583 115.700 0.012 0.000 2.548 127 S HA 0.319 4.795 4.470 0.010 0.000 0.276 127 S C -0.685 173.922 174.600 0.012 0.000 1.129 127 S CA -0.360 57.847 58.200 0.011 0.000 0.931 127 S CB 2.154 65.361 63.200 0.011 0.000 1.068 127 S HN 0.163 8.481 8.310 0.013 0.000 0.480 128 G N 0.000 108.806 108.800 0.011 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 128 G CA 0.000 45.106 45.100 0.011 0.000 0.502 128 G HN 0.000 8.296 8.290 0.010 0.000 0.925