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 2kpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MTGNVCIEEI DVDGKFIRLK NTSEQDQPMG GWEMIRKIGD DATA SEQUENCE TSVSYKYTSR YVLKAGQTVT IWAANAGVTA SPPTDLIWKN QNSWGTGEDV DATA SEQUENCE KVILKNSQGE EVAQRSTVFK TT 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 4.541 4.480 0.102 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 G N 2.298 111.144 108.800 0.077 0.000 2.663 2 G HA2 0.125 4.075 3.960 -0.017 0.000 0.320 2 G HA3 0.125 4.115 3.960 0.050 0.000 0.320 2 G C -0.304 174.640 174.900 0.075 0.000 0.937 2 G CA -0.266 44.857 45.100 0.038 0.000 1.332 2 G HN 0.370 8.707 8.290 0.079 0.000 0.461 3 H N 1.958 121.132 119.070 0.173 0.000 2.505 3 H HA 0.110 4.715 4.556 0.082 0.000 0.289 3 H C -1.021 174.413 175.328 0.177 0.000 1.052 3 H CA -0.219 55.897 56.048 0.112 0.000 1.156 3 H CB 0.210 29.989 29.762 0.028 0.000 1.507 3 H HN 0.813 8.842 8.280 -0.418 0.000 0.548 4 H N -3.811 115.145 119.070 -0.190 0.000 3.081 4 H HA -0.010 4.516 4.556 -0.050 0.000 0.322 4 H C -2.326 172.844 175.328 -0.264 0.000 1.266 4 H CA -0.892 55.058 56.048 -0.164 0.000 1.279 4 H CB 0.597 30.255 29.762 -0.174 0.000 1.954 4 H HN -0.304 7.906 8.280 0.034 0.090 0.530 5 H N 1.031 119.917 119.070 -0.308 0.000 2.505 5 H HA 0.261 4.642 4.556 -0.292 0.000 0.355 5 H C -0.657 174.345 175.328 -0.544 0.000 1.179 5 H CA 0.200 56.046 56.048 -0.336 0.000 1.343 5 H CB 0.973 30.661 29.762 -0.123 0.000 1.501 5 H HN 0.263 8.564 8.280 0.034 0.000 0.569 6 H N 1.110 119.810 119.070 -0.616 0.000 2.595 6 H HA 0.227 4.591 4.556 -0.321 0.000 0.346 6 H C -1.174 174.067 175.328 -0.145 0.000 1.181 6 H CA -0.709 55.096 56.048 -0.405 0.000 1.242 6 H CB 1.792 31.263 29.762 -0.485 0.000 1.652 6 H HN 0.284 7.909 8.280 -1.093 0.000 0.548 7 H N 0.609 119.570 119.070 -0.181 0.000 3.184 7 H HA 0.025 4.544 4.556 -0.061 0.000 0.317 7 H C -1.162 174.047 175.328 -0.197 0.000 1.065 7 H CA -0.242 55.737 56.048 -0.114 0.000 1.462 7 H CB 0.970 30.737 29.762 0.009 0.000 2.037 7 H HN 0.450 8.647 8.280 -0.139 0.000 0.431 8 H N 6.742 125.604 119.070 -0.346 0.000 2.864 8 H HA 0.340 4.763 4.556 -0.222 0.000 0.281 8 H C -0.477 174.603 175.328 -0.413 0.000 1.093 8 H CA 0.084 55.947 56.048 -0.307 0.000 1.453 8 H CB 0.258 29.895 29.762 -0.209 0.000 1.462 8 H HN 0.318 8.433 8.280 -0.274 0.000 0.480 9 S N 2.471 118.041 115.700 -0.216 0.000 2.537 9 S HA 0.091 4.506 4.470 -0.092 0.000 0.271 9 S C -0.588 173.945 174.600 -0.112 0.000 1.148 9 S CA -0.423 57.696 58.200 -0.136 0.000 0.868 9 S CB 2.028 65.179 63.200 -0.081 0.000 1.115 9 S HN 0.426 8.624 8.310 -0.185 0.000 0.461 10 H N 3.964 123.038 119.070 0.006 0.000 3.092 10 H HA 0.046 4.616 4.556 0.024 0.000 0.263 10 H C -0.534 174.830 175.328 0.061 0.000 1.611 10 H CA -0.301 55.764 56.048 0.028 0.000 1.457 10 H CB -0.526 29.251 29.762 0.025 0.000 1.731 10 H HN 0.431 8.822 8.280 0.184 0.000 0.532 11 M N 6.437 126.120 119.600 0.138 0.000 3.445 11 M HA 0.137 4.867 4.480 0.158 -0.155 0.224 11 M C -0.392 176.146 176.300 0.396 0.000 1.551 11 M CA -1.618 53.798 55.300 0.194 0.000 1.671 11 M CB -2.831 29.858 32.600 0.149 0.000 1.159 11 M HN 0.023 8.350 8.290 0.062 0.000 0.547 12 T N 0.917 115.706 114.554 0.392 0.000 2.718 12 T HA 0.066 5.153 4.350 1.228 0.000 0.306 12 T C -2.098 172.776 174.700 0.291 0.000 1.485 12 T CA -1.080 61.373 62.100 0.589 0.000 0.997 12 T CB 2.706 71.800 68.868 0.376 0.000 1.504 12 T HN 0.250 8.603 8.240 0.248 0.036 0.497 13 G N -1.069 107.912 108.800 0.302 0.000 2.523 13 G HA2 0.079 4.073 3.960 0.057 0.000 0.291 13 G HA3 0.079 3.998 3.960 -0.069 0.000 0.291 13 G C -1.963 172.977 174.900 0.067 0.000 1.450 13 G CA 0.073 45.210 45.100 0.061 0.000 0.790 13 G HN -0.293 8.386 8.290 0.648 0.000 0.496 14 N N 1.322 120.030 118.700 0.014 0.000 3.178 14 N HA 0.023 4.800 4.740 0.062 0.000 0.300 14 N C -1.515 173.986 175.510 -0.015 0.000 1.242 14 N CA -0.425 52.638 53.050 0.022 0.000 1.192 14 N CB -0.288 38.206 38.487 0.011 0.000 1.463 14 N HN 0.259 8.634 8.380 -0.007 0.000 0.539 15 V N 0.759 120.650 119.914 -0.039 0.000 2.481 15 V HA 0.190 4.431 4.120 -0.077 -0.166 0.286 15 V C -0.809 175.281 176.094 -0.007 0.000 1.042 15 V CA -1.336 60.912 62.300 -0.086 0.000 0.928 15 V CB 1.523 33.185 31.823 -0.267 0.000 0.986 15 V HN -0.334 7.798 8.190 -0.000 0.058 0.462 16 C N 7.960 127.258 119.300 -0.002 0.000 2.634 16 C HA 0.288 4.775 4.460 0.045 0.000 0.313 16 C C -0.873 174.133 174.990 0.027 0.000 1.198 16 C CA -1.983 57.050 59.018 0.026 0.000 1.605 16 C CB 3.926 31.681 27.740 0.026 0.000 2.196 16 C HN 0.814 8.913 8.230 -0.017 0.121 0.486 17 I N 4.943 125.538 120.570 0.042 0.000 2.460 17 I HA -0.184 4.016 4.170 0.050 0.000 0.297 17 I C 0.580 176.721 176.117 0.041 0.000 1.139 17 I CA 0.751 62.079 61.300 0.046 0.000 1.340 17 I CB -0.962 37.069 38.000 0.051 0.000 1.444 17 I HN 0.665 8.904 8.210 0.048 0.000 0.557 18 E N 9.808 130.033 120.200 0.042 0.000 2.017 18 E HA -0.361 4.009 4.350 0.032 0.000 0.193 18 E C -0.313 176.312 176.600 0.042 0.000 0.997 18 E CA 3.350 59.774 56.400 0.039 0.000 0.804 18 E CB 0.650 30.375 29.700 0.042 0.000 0.757 18 E HN 0.141 8.527 8.360 0.043 0.000 0.448 19 E N -4.417 115.816 120.200 0.054 0.000 2.378 19 E HA 0.237 4.604 4.350 0.028 0.000 0.283 19 E C -2.676 173.951 176.600 0.046 0.000 0.979 19 E CA -0.573 55.853 56.400 0.044 0.000 0.795 19 E CB 2.724 32.452 29.700 0.046 0.000 1.221 19 E HN -0.833 7.568 8.360 0.068 0.000 0.428 20 I N 3.900 124.473 120.570 0.004 0.000 2.392 20 I HA 0.171 4.342 4.170 0.002 0.000 0.295 20 I C -0.670 175.338 176.117 -0.182 0.000 0.985 20 I CA -1.228 60.056 61.300 -0.026 0.000 1.221 20 I CB 1.829 39.855 38.000 0.042 0.000 1.366 20 I HN 0.198 8.407 8.210 -0.001 0.000 0.467 21 D N 6.085 126.186 120.400 -0.500 0.000 2.488 21 D HA -0.185 4.042 4.640 -0.689 0.000 0.238 21 D C 1.150 177.202 176.300 -0.413 0.000 1.138 21 D CA 1.102 54.623 54.000 -0.797 0.000 0.873 21 D CB 1.683 41.477 40.800 -1.676 0.000 1.183 21 D HN -0.136 7.914 8.370 -0.533 0.000 0.458 22 V N 4.002 123.739 119.914 -0.295 0.000 2.626 22 V HA -0.202 3.831 4.120 -0.144 0.000 0.252 22 V C -0.295 175.677 176.094 -0.202 0.000 1.067 22 V CA 2.018 64.208 62.300 -0.182 0.000 1.081 22 V CB 0.509 32.263 31.823 -0.115 0.000 0.686 22 V HN 0.249 8.266 8.190 -0.289 0.000 0.468 23 D N -4.585 115.653 120.400 -0.270 0.000 2.271 23 D HA -0.098 4.426 4.640 -0.193 0.000 0.206 23 D C 0.032 176.085 176.300 -0.411 0.000 0.967 23 D CA 0.906 54.748 54.000 -0.263 0.000 0.867 23 D CB 0.857 41.532 40.800 -0.208 0.000 0.960 23 D HN -0.808 7.649 8.370 -0.319 -0.278 0.509 24 G N -2.961 105.473 108.800 -0.611 0.000 2.167 24 G HA2 -0.385 2.944 3.960 -1.051 0.000 0.194 24 G HA3 -0.385 3.038 3.960 -1.137 -0.146 0.194 24 G C 0.420 174.357 174.900 -1.606 0.000 1.027 24 G CA 0.239 44.640 45.100 -1.165 0.000 0.717 24 G HN -0.118 7.936 8.290 -0.572 -0.107 0.501 25 K N -0.789 119.008 120.400 -1.005 0.000 2.141 25 K HA 0.105 4.106 4.320 -0.532 0.000 0.202 25 K C -1.304 175.037 176.600 -0.432 0.000 1.045 25 K CA 1.930 57.861 56.287 -0.594 0.000 0.971 25 K CB 1.269 33.688 32.500 -0.135 0.000 0.795 25 K HN 0.277 8.379 8.250 -0.861 -0.369 0.459 26 F N -6.921 112.770 119.950 -0.433 0.000 2.643 26 F HA 1.042 5.756 4.527 0.034 -0.167 0.314 26 F C -2.189 173.657 175.800 0.077 0.000 1.096 26 F CA -2.904 54.953 58.000 -0.238 0.000 0.953 26 F CB 2.800 41.203 39.000 -0.995 0.000 1.345 26 F HN -0.735 6.911 8.300 -1.089 0.000 0.468 27 I N -0.990 119.807 120.570 0.378 0.000 2.389 27 I HA 0.230 4.528 4.170 0.214 0.000 0.288 27 I C -1.854 174.403 176.117 0.234 0.000 0.999 27 I CA -0.828 60.636 61.300 0.272 0.000 1.129 27 I CB 2.777 40.907 38.000 0.216 0.000 1.288 27 I HN 0.352 8.778 8.210 0.359 0.000 0.444 28 R N 7.890 128.516 120.500 0.211 0.000 2.215 28 R HA 0.424 4.972 4.340 0.106 -0.144 0.337 28 R C -1.359 174.995 176.300 0.091 0.000 1.010 28 R CA -1.130 55.055 56.100 0.140 0.000 0.871 28 R CB 1.236 31.629 30.300 0.154 0.000 1.134 28 R HN 0.066 8.451 8.270 0.191 0.000 0.477 29 L N 6.186 127.452 121.223 0.071 0.000 2.421 29 L HA 0.281 4.748 4.340 0.040 -0.103 0.263 29 L C -0.842 176.035 176.870 0.011 0.000 1.122 29 L CA -0.358 54.503 54.840 0.035 0.000 0.804 29 L CB 1.548 43.614 42.059 0.010 0.000 1.150 29 L HN 0.746 9.025 8.230 0.080 0.000 0.457 30 K N 0.390 120.786 120.400 -0.007 0.000 2.637 30 K HA 0.285 4.601 4.320 -0.006 0.000 0.248 30 K C -1.962 174.621 176.600 -0.028 0.000 0.971 30 K CA -0.580 55.702 56.287 -0.009 0.000 0.858 30 K CB 2.567 35.072 32.500 0.008 0.000 1.170 30 K HN 0.604 8.756 8.250 -0.012 0.090 0.443 31 N N 8.460 127.136 118.700 -0.041 0.000 2.415 31 N HA 0.165 5.035 4.740 -0.064 -0.168 0.246 31 N C -1.143 174.350 175.510 -0.028 0.000 1.078 31 N CA -0.082 52.936 53.050 -0.053 0.000 0.942 31 N CB 0.990 39.432 38.487 -0.076 0.000 1.140 31 N HN 0.564 8.925 8.380 -0.033 0.000 0.501 32 T N 6.164 120.707 114.554 -0.019 0.000 3.242 32 T HA 0.159 4.504 4.350 -0.008 0.000 0.253 32 T C -1.237 173.458 174.700 -0.008 0.000 0.946 32 T CA -2.384 59.711 62.100 -0.008 0.000 0.944 32 T CB -0.332 68.536 68.868 -0.001 0.000 1.122 32 T HN 0.064 8.292 8.240 -0.020 0.000 0.546 33 S N 1.267 116.958 115.700 -0.014 0.000 2.661 33 S HA 0.107 4.573 4.470 -0.007 0.000 0.265 33 S C 0.423 175.017 174.600 -0.011 0.000 1.225 33 S CA -1.238 56.954 58.200 -0.012 0.000 0.986 33 S CB 1.808 64.997 63.200 -0.018 0.000 1.008 33 S HN -0.595 7.627 8.310 -0.021 0.075 0.565 34 E N -1.754 118.439 120.200 -0.011 0.000 2.478 34 E HA -0.012 4.334 4.350 -0.008 0.000 0.194 34 E C -0.264 176.329 176.600 -0.012 0.000 1.045 34 E CA 0.820 57.214 56.400 -0.010 0.000 0.868 34 E CB 0.379 30.073 29.700 -0.011 0.000 0.885 34 E HN 0.419 8.772 8.360 -0.012 0.000 0.505 35 Q N -1.034 118.757 119.800 -0.015 0.000 2.462 35 Q HA 0.202 4.535 4.340 -0.011 0.000 0.285 35 Q C -2.552 173.437 176.000 -0.018 0.000 1.035 35 Q CA -1.216 54.578 55.803 -0.015 0.000 0.799 35 Q CB 3.524 32.251 28.738 -0.018 0.000 1.452 35 Q HN -0.496 7.699 8.270 -0.016 0.065 0.404 36 D N 3.295 123.686 120.400 -0.015 0.000 2.389 36 D HA -0.102 4.703 4.640 -0.021 -0.178 0.263 36 D C -0.332 175.951 176.300 -0.028 0.000 1.255 36 D CA 1.272 55.261 54.000 -0.019 0.000 0.914 36 D CB -0.004 40.790 40.800 -0.010 0.000 1.116 36 D HN 0.258 8.622 8.370 -0.010 0.000 0.502 37 Q N 3.714 123.485 119.800 -0.049 0.000 2.274 37 Q HA 0.500 4.822 4.340 -0.031 0.000 0.256 37 Q C -1.824 174.115 176.000 -0.103 0.000 0.927 37 Q CA -3.266 52.500 55.803 -0.061 0.000 0.939 37 Q CB 0.584 29.273 28.738 -0.081 0.000 1.201 37 Q HN 0.648 8.798 8.270 -0.054 0.088 0.426 38 P HA 0.250 4.576 4.420 -0.156 0.000 0.287 38 P C -0.834 176.376 177.300 -0.150 0.000 1.307 38 P CA -0.392 62.646 63.100 -0.104 0.000 0.777 38 P CB 0.913 32.603 31.700 -0.016 0.000 0.883 39 M N 6.777 126.171 119.600 -0.342 0.000 2.067 39 M HA -0.402 3.744 4.480 -0.557 0.000 0.260 39 M C 1.072 177.308 176.300 -0.106 0.000 1.069 39 M CA 2.078 57.117 55.300 -0.434 0.000 1.117 39 M CB 0.400 32.549 32.600 -0.751 0.000 1.334 39 M HN -0.101 7.923 8.290 -0.444 0.000 0.407 40 G N -2.694 106.055 108.800 -0.086 0.000 5.206 40 G HA2 -0.468 3.505 3.960 0.021 0.000 0.328 40 G HA3 -0.468 3.549 3.960 0.095 0.000 0.328 40 G C -0.348 174.605 174.900 0.088 0.000 1.382 40 G CA 0.659 45.783 45.100 0.039 0.000 0.994 40 G HN 0.303 8.482 8.290 -0.185 0.000 0.800 41 G N 1.376 110.289 108.800 0.190 0.000 4.809 41 G HA2 0.178 4.289 3.960 0.225 0.000 0.225 41 G HA3 0.178 4.216 3.960 0.130 0.000 0.225 41 G C -0.982 174.093 174.900 0.291 0.000 1.929 41 G CA -0.552 44.671 45.100 0.205 0.000 0.616 41 G HN -0.460 7.979 8.290 0.291 0.026 0.286 42 W N 1.877 123.194 121.300 0.028 0.000 1.979 42 W HA -0.174 4.470 4.660 0.002 0.018 0.359 42 W C -1.648 174.978 176.519 0.177 0.000 1.354 42 W CA 0.444 57.811 57.345 0.038 0.000 1.359 42 W CB 0.710 30.092 29.460 -0.129 0.000 1.248 42 W HN -0.653 7.830 8.180 0.505 0.000 0.641 43 E N -0.724 119.659 120.200 0.306 0.000 2.255 43 E HA 0.637 5.293 4.350 0.152 -0.214 0.256 43 E C -1.541 175.182 176.600 0.206 0.000 0.887 43 E CA -1.533 54.976 56.400 0.181 0.000 0.782 43 E CB 3.317 33.044 29.700 0.046 0.000 1.214 43 E HN 0.323 8.803 8.360 0.200 0.000 0.417 44 M N 8.517 128.248 119.600 0.219 0.000 2.063 44 M HA 0.396 5.164 4.480 0.206 -0.165 0.348 44 M C -1.608 174.733 176.300 0.069 0.000 1.180 44 M CA -0.444 54.962 55.300 0.177 0.000 1.059 44 M CB 1.879 34.612 32.600 0.221 0.000 1.544 44 M HN 0.772 9.162 8.290 0.166 0.000 0.447 45 I N 8.252 128.871 120.570 0.082 0.000 2.291 45 I HA 0.071 4.304 4.170 0.105 0.000 0.292 45 I C -1.871 174.288 176.117 0.071 0.000 1.064 45 I CA -0.803 60.545 61.300 0.080 0.000 1.269 45 I CB -0.477 37.557 38.000 0.056 0.000 1.418 45 I HN 0.858 9.122 8.210 0.089 0.000 0.485 46 R N 9.419 129.989 120.500 0.116 0.000 2.230 46 R HA 0.311 4.739 4.340 -0.040 -0.111 0.337 46 R C -1.095 175.171 176.300 -0.057 0.000 1.063 46 R CA -0.902 55.206 56.100 0.013 0.000 0.935 46 R CB 0.616 30.941 30.300 0.042 0.000 1.121 46 R HN 0.827 9.229 8.270 0.220 0.000 0.486 47 K N 5.682 126.036 120.400 -0.076 0.000 2.109 47 K HA 0.202 4.488 4.320 -0.058 0.000 0.243 47 K C -0.908 175.614 176.600 -0.129 0.000 1.006 47 K CA -0.174 56.068 56.287 -0.074 0.000 0.917 47 K CB 2.024 34.504 32.500 -0.033 0.000 1.081 47 K HN 0.753 8.965 8.250 -0.063 0.000 0.468 48 I N -1.932 118.585 120.570 -0.089 0.000 4.305 48 I HA 0.176 4.292 4.170 -0.089 0.000 0.284 48 I C -1.402 174.701 176.117 -0.023 0.000 1.098 48 I CA 0.170 61.421 61.300 -0.081 0.000 1.351 48 I CB 2.851 40.781 38.000 -0.116 0.000 1.881 48 I HN 0.221 8.398 8.210 -0.055 0.000 0.435 49 G N 0.163 108.956 108.800 -0.012 0.000 2.682 49 G HA2 0.042 4.012 3.960 0.016 0.000 0.300 49 G HA3 0.042 4.012 3.960 0.017 0.000 0.300 49 G C -1.335 173.570 174.900 0.008 0.000 1.396 49 G CA 0.696 45.801 45.100 0.009 0.000 1.104 49 G HN -0.703 7.573 8.290 -0.024 0.000 0.587 50 D N 2.930 123.337 120.400 0.013 0.000 4.271 50 D HA -0.422 4.226 4.640 0.013 0.000 0.214 50 D C -0.468 175.836 176.300 0.007 0.000 1.148 50 D CA 2.154 56.160 54.000 0.011 0.000 2.322 50 D CB -0.679 40.128 40.800 0.011 0.000 1.183 50 D HN 0.273 8.654 8.370 0.017 0.000 0.405 51 T N -1.944 112.612 114.554 0.003 0.000 2.804 51 T HA 0.330 4.684 4.350 0.006 0.000 0.272 51 T C -2.238 172.459 174.700 -0.005 0.000 0.986 51 T CA -1.315 60.786 62.100 0.002 0.000 0.999 51 T CB 1.045 69.915 68.868 0.003 0.000 1.307 51 T HN 0.025 8.215 8.240 0.001 0.051 0.586 52 S N -0.332 115.370 115.700 0.002 0.000 2.567 52 S HA 0.373 4.829 4.470 -0.023 0.000 0.270 52 S C -2.071 172.551 174.600 0.037 0.000 1.152 52 S CA -0.597 57.604 58.200 0.003 0.000 0.835 52 S CB 2.942 66.145 63.200 0.006 0.000 1.115 52 S HN 0.014 8.330 8.310 0.010 0.000 0.459 53 V N 1.047 121.006 119.914 0.074 0.000 2.925 53 V HA 0.469 4.672 4.120 0.139 0.000 0.311 53 V C -2.019 174.265 176.094 0.316 0.000 1.104 53 V CA -2.004 60.398 62.300 0.170 0.000 0.954 53 V CB 3.598 35.508 31.823 0.144 0.000 1.022 53 V HN 0.224 8.447 8.190 0.055 0.000 0.427 54 S N 5.611 121.489 115.700 0.297 0.000 2.664 54 S HA 0.500 5.264 4.470 0.195 -0.177 0.304 54 S C -1.753 172.958 174.600 0.184 0.000 1.099 54 S CA -1.746 56.580 58.200 0.210 0.000 1.003 54 S CB 2.441 65.701 63.200 0.100 0.000 1.092 54 S HN -0.073 8.385 8.310 0.247 0.000 0.525 55 Y N 0.892 121.000 120.300 -0.319 0.000 2.421 55 Y HA 0.251 4.577 4.550 -0.374 0.000 0.339 55 Y C -2.012 173.648 175.900 -0.401 0.000 0.996 55 Y CA -0.634 57.102 58.100 -0.607 0.000 1.046 55 Y CB 4.033 41.515 38.460 -1.629 0.000 1.226 55 Y HN 0.469 8.573 8.280 -0.104 0.113 0.445 56 K N 8.068 127.955 120.400 -0.854 0.000 2.130 56 K HA 0.621 5.019 4.320 -0.231 -0.217 0.268 56 K C -1.269 174.821 176.600 -0.850 0.000 0.983 56 K CA -1.267 54.685 56.287 -0.558 0.000 0.893 56 K CB 2.433 34.770 32.500 -0.271 0.000 1.066 56 K HN 0.100 7.848 8.250 -0.836 0.000 0.450 57 Y N 3.789 123.909 120.300 -0.300 0.000 2.418 57 Y HA 0.098 4.524 4.550 -0.206 0.000 0.327 57 Y C -0.635 175.231 175.900 -0.057 0.000 1.309 57 Y CA -0.187 57.830 58.100 -0.137 0.000 1.423 57 Y CB 1.404 39.887 38.460 0.039 0.000 1.423 57 Y HN 0.361 8.776 8.280 0.226 0.000 0.532 58 T N -2.643 112.048 114.554 0.228 0.000 2.896 58 T HA 0.109 4.515 4.350 0.094 0.000 0.297 58 T C -0.959 173.825 174.700 0.140 0.000 1.108 58 T CA -2.106 60.079 62.100 0.142 0.000 1.004 58 T CB 1.306 70.242 68.868 0.112 0.000 1.159 58 T HN -0.069 8.401 8.240 0.384 0.000 0.499 59 S N 5.680 121.424 115.700 0.073 0.000 3.072 59 S HA 0.222 4.661 4.470 -0.051 0.000 0.306 59 S C -0.244 174.394 174.600 0.064 0.000 1.207 59 S CA 1.011 59.225 58.200 0.022 0.000 1.008 59 S CB -1.014 62.195 63.200 0.015 0.000 1.390 59 S HN 0.524 8.874 8.310 0.066 0.000 0.523 60 R N 2.100 122.681 120.500 0.136 0.000 2.519 60 R HA 0.138 4.547 4.340 0.115 0.000 0.375 60 R C -1.855 174.619 176.300 0.290 0.000 0.926 60 R CA -0.310 55.908 56.100 0.197 0.000 1.166 60 R CB 0.526 30.955 30.300 0.215 0.000 1.626 60 R HN -0.463 7.892 8.270 0.142 0.000 0.529 61 Y N -3.995 116.317 120.300 0.021 0.000 2.565 61 Y HA 0.166 4.722 4.550 0.009 0.000 0.330 61 Y C -2.822 173.073 175.900 -0.009 0.000 1.150 61 Y CA -1.963 56.142 58.100 0.009 0.000 1.055 61 Y CB 0.630 39.097 38.460 0.013 0.000 1.337 61 Y HN -0.618 7.620 8.280 -0.070 0.000 0.457 62 V N 2.826 122.734 119.914 -0.010 0.000 2.459 62 V HA 0.222 4.294 4.120 -0.217 -0.082 0.295 62 V C -0.708 175.379 176.094 -0.012 0.000 1.029 62 V CA -0.954 61.294 62.300 -0.088 0.000 0.874 62 V CB 1.973 33.774 31.823 -0.038 0.000 0.985 62 V HN 0.177 8.425 8.190 0.097 0.000 0.438 63 L N 7.810 128.989 121.223 -0.073 0.000 2.407 63 L HA 0.069 4.439 4.340 0.050 0.000 0.282 63 L C -0.744 176.112 176.870 -0.023 0.000 1.110 63 L CA -0.426 54.399 54.840 -0.025 0.000 0.863 63 L CB -0.962 41.038 42.059 -0.098 0.000 1.207 63 L HN 0.828 8.960 8.230 -0.163 0.000 0.454 64 K N 4.315 124.717 120.400 0.004 0.000 2.180 64 K HA -0.061 4.381 4.320 -0.005 -0.125 0.251 64 K C 0.093 176.689 176.600 -0.007 0.000 1.014 64 K CA -0.471 55.815 56.287 -0.001 0.000 0.913 64 K CB 0.907 33.413 32.500 0.010 0.000 1.008 64 K HN -0.169 8.096 8.250 0.026 0.000 0.490 65 A N 1.040 123.856 122.820 -0.007 0.000 2.505 65 A HA -0.339 3.974 4.320 -0.012 0.000 0.271 65 A C 1.044 178.626 177.584 -0.003 0.000 1.112 65 A CA 1.108 53.141 52.037 -0.007 0.000 0.781 65 A CB -1.175 17.822 19.000 -0.006 0.000 1.059 65 A HN 0.337 8.484 8.150 -0.005 0.000 0.508 66 G N 3.619 112.417 108.800 -0.005 0.000 2.157 66 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.239 66 G HA3 -0.415 3.546 3.960 0.002 0.000 0.239 66 G C -1.066 173.835 174.900 0.002 0.000 0.982 66 G CA -0.303 44.797 45.100 -0.000 0.000 0.650 66 G HN 0.688 8.972 8.290 -0.009 0.000 0.527 67 Q N 1.842 121.643 119.800 0.000 0.000 2.294 67 Q HA 0.145 4.491 4.340 0.009 0.000 0.257 67 Q C -0.652 175.351 176.000 0.005 0.000 0.955 67 Q CA -1.699 54.109 55.803 0.007 0.000 0.936 67 Q CB 0.666 29.414 28.738 0.017 0.000 1.188 67 Q HN -0.455 7.765 8.270 -0.004 0.048 0.420 68 T N 3.000 117.559 114.554 0.008 0.000 2.922 68 T HA 0.290 4.762 4.350 0.004 -0.119 0.285 68 T C -0.805 173.901 174.700 0.010 0.000 1.005 68 T CA -1.668 60.437 62.100 0.008 0.000 1.061 68 T CB 1.199 70.072 68.868 0.009 0.000 1.007 68 T HN 0.187 8.432 8.240 0.008 0.000 0.502 69 V N 4.124 124.048 119.914 0.016 0.000 2.569 69 V HA 0.250 4.486 4.120 0.006 -0.112 0.301 69 V C -2.374 173.746 176.094 0.042 0.000 1.044 69 V CA -1.540 60.774 62.300 0.024 0.000 0.874 69 V CB 3.936 35.786 31.823 0.044 0.000 1.002 69 V HN 0.840 8.931 8.190 0.016 0.109 0.424 70 T N 11.627 126.198 114.554 0.029 0.000 2.767 70 T HA 0.412 4.917 4.350 -0.005 -0.158 0.284 70 T C -1.151 173.586 174.700 0.061 0.000 0.973 70 T CA -0.214 61.869 62.100 -0.027 0.000 0.996 70 T CB 1.164 69.890 68.868 -0.237 0.000 0.927 70 T HN 0.442 8.990 8.240 0.035 -0.287 0.456 71 I N 6.315 126.939 120.570 0.089 0.000 2.282 71 I HA 0.418 4.937 4.170 0.184 -0.239 0.290 71 I C -0.407 175.844 176.117 0.223 0.000 1.090 71 I CA -2.531 58.870 61.300 0.168 0.000 1.231 71 I CB -1.066 37.031 38.000 0.161 0.000 1.434 71 I HN 0.943 9.106 8.210 0.105 0.110 0.487 72 W N 7.775 129.191 121.300 0.193 0.000 2.388 72 W HA 0.053 5.024 4.660 0.328 -0.114 0.308 72 W C -0.623 176.026 176.519 0.216 0.000 1.263 72 W CA -1.120 56.355 57.345 0.217 0.000 1.286 72 W CB 0.010 29.529 29.460 0.097 0.000 1.294 72 W HN 0.845 9.335 8.180 0.516 0.000 0.493 73 A N 6.059 129.138 122.820 0.430 0.000 2.899 73 A HA 0.204 4.715 4.320 0.319 0.000 0.287 73 A C -0.518 177.160 177.584 0.156 0.000 1.715 73 A CA -0.351 51.860 52.037 0.290 0.000 1.393 73 A CB -1.469 17.722 19.000 0.319 0.000 1.070 73 A HN 0.621 9.011 8.150 0.400 0.000 0.587 74 A N 3.509 126.423 122.820 0.156 0.000 1.265 74 A HA -0.522 3.852 4.320 0.090 0.000 0.291 74 A C -0.251 177.381 177.584 0.079 0.000 1.196 74 A CA 2.616 54.704 52.037 0.086 0.000 1.094 74 A CB -1.836 17.175 19.000 0.019 0.000 1.471 74 A HN 0.394 8.639 8.150 0.215 0.034 0.723 75 N N 2.174 120.913 118.700 0.065 0.000 2.434 75 N HA -0.128 4.625 4.740 0.022 0.000 0.273 75 N C -1.084 174.487 175.510 0.102 0.000 1.210 75 N CA 0.521 53.600 53.050 0.048 0.000 0.992 75 N CB -1.496 37.002 38.487 0.017 0.000 1.355 75 N HN 0.034 8.404 8.380 0.050 0.040 0.495 76 A N 1.829 124.673 122.820 0.040 0.000 1.937 76 A HA 0.334 4.729 4.320 0.124 0.000 0.198 76 A C 0.341 177.790 177.584 -0.225 0.000 1.635 76 A CA 0.503 52.508 52.037 -0.053 0.000 1.111 76 A CB 1.419 20.314 19.000 -0.174 0.000 1.165 76 A HN -0.208 7.940 8.150 -0.003 0.000 0.460 77 G N -0.777 107.919 108.800 -0.173 0.000 2.320 77 G HA2 -0.300 3.591 3.960 -0.115 0.000 0.242 77 G HA3 -0.300 3.563 3.960 -0.162 0.000 0.242 77 G C -0.385 174.380 174.900 -0.225 0.000 1.033 77 G CA -0.019 44.980 45.100 -0.170 0.000 0.620 77 G HN 0.388 8.607 8.290 -0.119 0.000 0.517 78 V N 1.033 120.724 119.914 -0.372 0.000 3.096 78 V HA -0.042 3.899 4.120 -0.299 0.000 0.306 78 V C 0.123 176.073 176.094 -0.240 0.000 1.088 78 V CA -0.089 61.986 62.300 -0.376 0.000 1.129 78 V CB 0.500 31.934 31.823 -0.648 0.000 1.014 78 V HN -0.491 7.284 8.190 -0.503 0.113 0.486 79 T N 4.095 118.541 114.554 -0.180 0.000 2.866 79 T HA -0.212 4.082 4.350 -0.093 0.000 0.293 79 T C -0.167 174.476 174.700 -0.095 0.000 1.005 79 T CA 1.234 63.266 62.100 -0.113 0.000 1.162 79 T CB 0.264 69.080 68.868 -0.086 0.000 0.968 79 T HN -0.050 8.079 8.240 -0.185 0.000 0.530 80 A N 6.533 129.319 122.820 -0.057 0.000 2.505 80 A HA -0.164 4.143 4.320 -0.022 0.000 0.271 80 A C -0.312 177.269 177.584 -0.003 0.000 1.112 80 A CA 0.547 52.571 52.037 -0.021 0.000 0.781 80 A CB -0.312 18.688 19.000 -0.000 0.000 1.059 80 A HN 0.237 8.356 8.150 -0.051 0.000 0.508 81 S N 0.875 116.580 115.700 0.008 0.000 3.783 81 S HA -0.254 4.234 4.470 0.030 0.000 0.497 81 S C -2.477 172.117 174.600 -0.010 0.000 0.804 81 S CA -0.533 57.679 58.200 0.020 0.000 1.361 81 S CB -1.079 62.150 63.200 0.049 0.000 0.873 81 S HN 0.196 8.511 8.310 0.008 0.000 0.671 82 P HA 0.082 4.477 4.420 -0.042 0.000 0.271 82 P C -2.284 174.977 177.300 -0.065 0.000 1.233 82 P CA -0.366 62.704 63.100 -0.051 0.000 0.795 82 P CB -0.492 31.172 31.700 -0.061 0.000 0.936 83 P HA -0.318 4.085 4.420 -0.029 0.000 0.016 83 P C -1.396 175.873 177.300 -0.050 0.000 0.543 83 P CA 1.427 64.504 63.100 -0.040 0.000 1.031 83 P CB -0.332 31.358 31.700 -0.017 0.000 1.897 84 T N -5.852 108.655 114.554 -0.079 0.000 5.004 84 T HA -0.188 4.135 4.350 -0.046 0.000 0.287 84 T C -1.927 172.731 174.700 -0.070 0.000 2.035 84 T CA 1.514 63.580 62.100 -0.057 0.000 3.248 84 T CB 0.025 68.873 68.868 -0.034 0.000 0.558 84 T HN -0.278 7.885 8.240 -0.128 0.000 0.568 85 D N -0.123 120.244 120.400 -0.056 0.000 2.904 85 D HA 0.317 4.925 4.640 -0.055 0.000 0.290 85 D C -1.917 174.369 176.300 -0.023 0.000 1.180 85 D CA -0.551 53.442 54.000 -0.011 0.000 1.065 85 D CB 3.248 44.129 40.800 0.136 0.000 1.386 85 D HN -0.397 7.943 8.370 -0.051 0.000 0.599 86 L N -1.264 120.012 121.223 0.088 0.000 2.445 86 L HA 0.337 4.704 4.340 0.046 0.000 0.262 86 L C -2.049 174.923 176.870 0.171 0.000 0.974 86 L CA -0.761 54.133 54.840 0.090 0.000 0.822 86 L CB 4.453 46.569 42.059 0.094 0.000 1.339 86 L HN 0.688 9.018 8.230 0.166 0.000 0.409 87 I N 1.266 121.911 120.570 0.126 0.000 2.339 87 I HA 0.202 4.685 4.170 0.271 -0.150 0.290 87 I C -0.409 175.751 176.117 0.071 0.000 0.994 87 I CA -1.657 59.737 61.300 0.156 0.000 1.191 87 I CB 1.326 39.392 38.000 0.110 0.000 1.343 87 I HN 0.130 8.395 8.210 0.092 0.000 0.458 88 W N 9.911 131.087 121.300 -0.207 0.000 2.688 88 W HA -0.102 3.924 4.660 -1.056 0.000 0.402 88 W C -0.684 175.718 176.519 -0.195 0.000 1.188 88 W CA -1.335 55.710 57.345 -0.500 0.000 1.561 88 W CB -1.171 28.028 29.460 -0.435 0.000 1.653 88 W HN 0.962 9.180 8.180 0.254 0.114 0.442 89 K N 6.440 126.981 120.400 0.235 0.000 2.589 89 K HA -0.191 4.212 4.320 0.139 0.000 0.204 89 K C -0.745 175.994 176.600 0.231 0.000 1.029 89 K CA 1.144 57.550 56.287 0.199 0.000 1.177 89 K CB -0.786 31.812 32.500 0.164 0.000 0.902 89 K HN -0.260 8.091 8.250 0.169 0.000 0.501 90 N N -2.563 116.350 118.700 0.354 0.000 2.143 90 N HA 0.021 4.865 4.740 0.174 0.000 0.222 90 N C -1.652 173.837 175.510 -0.035 0.000 1.264 90 N CA -0.039 53.168 53.050 0.261 0.000 0.897 90 N CB 1.330 40.116 38.487 0.499 0.000 1.092 90 N HN -0.237 8.383 8.380 0.596 0.118 0.516 91 Q N -0.371 119.197 119.800 -0.386 0.000 2.364 91 Q HA 0.202 4.322 4.340 -0.366 0.000 0.257 91 Q C -2.567 173.151 176.000 -0.470 0.000 0.956 91 Q CA -0.378 55.029 55.803 -0.660 0.000 0.924 91 Q CB 3.305 31.155 28.738 -1.480 0.000 1.413 91 Q HN -0.685 7.431 8.270 -0.256 0.000 0.418 92 N N 2.175 120.734 118.700 -0.235 0.000 2.413 92 N HA 0.008 4.838 4.740 -0.070 -0.132 0.266 92 N C -0.059 175.428 175.510 -0.039 0.000 1.238 92 N CA -0.549 52.441 53.050 -0.100 0.000 0.972 92 N CB 0.954 39.404 38.487 -0.062 0.000 1.210 92 N HN 0.160 8.415 8.380 -0.209 0.000 0.547 93 S N 0.319 115.999 115.700 -0.034 0.000 2.626 93 S HA -0.301 4.057 4.470 -0.186 0.000 0.303 93 S C 0.821 175.369 174.600 -0.087 0.000 1.256 93 S CA 1.637 59.759 58.200 -0.129 0.000 1.069 93 S CB 0.208 63.303 63.200 -0.175 0.000 0.807 93 S HN -0.124 8.168 8.310 -0.029 0.000 0.500 94 W N 5.531 126.763 121.300 -0.113 0.000 2.630 94 W HA 0.164 4.755 4.660 -0.114 0.000 0.271 94 W C -0.360 176.108 176.519 -0.084 0.000 1.244 94 W CA -1.153 56.125 57.345 -0.111 0.000 1.353 94 W CB 0.192 29.577 29.460 -0.125 0.000 1.080 94 W HN -0.256 7.638 8.180 -0.476 0.000 0.594 95 G N 1.156 109.604 108.800 -0.587 0.000 3.273 95 G HA2 -0.336 3.643 3.960 -0.456 0.000 0.325 95 G HA3 -0.336 3.514 3.960 -0.183 0.000 0.325 95 G C -0.261 174.576 174.900 -0.105 0.000 0.960 95 G CA -0.333 44.556 45.100 -0.352 0.000 0.808 95 G HN -0.675 6.934 8.290 -1.135 0.000 0.387 96 T N 3.455 117.930 114.554 -0.133 0.000 3.509 96 T HA -0.013 4.644 4.350 0.365 -0.088 0.250 96 T C 1.298 176.018 174.700 0.033 0.000 1.076 96 T CA -0.567 61.612 62.100 0.133 0.000 0.966 96 T CB -0.289 68.673 68.868 0.157 0.000 1.046 96 T HN -0.448 7.604 8.240 -0.313 0.000 0.591 97 G N 1.671 110.475 108.800 0.007 0.000 2.469 97 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.220 97 G HA3 -0.270 3.691 3.960 0.002 0.000 0.220 97 G C 0.064 174.973 174.900 0.015 0.000 1.136 97 G CA 0.928 46.029 45.100 0.002 0.000 0.759 97 G HN 0.274 8.444 8.290 -0.010 0.114 0.562 98 E N 0.961 121.184 120.200 0.038 0.000 2.194 98 E HA 0.038 4.401 4.350 0.021 0.000 0.284 98 E C -1.154 175.441 176.600 -0.009 0.000 1.035 98 E CA -1.186 55.230 56.400 0.026 0.000 0.836 98 E CB 0.356 30.082 29.700 0.043 0.000 1.070 98 E HN -0.509 7.895 8.360 0.063 -0.006 0.401 99 D N 4.778 125.116 120.400 -0.104 0.000 2.433 99 D HA -0.250 4.275 4.640 -0.192 0.000 0.274 99 D C 0.194 176.422 176.300 -0.121 0.000 1.344 99 D CA 1.273 55.145 54.000 -0.213 0.000 0.989 99 D CB 0.167 40.637 40.800 -0.551 0.000 1.116 99 D HN 0.198 8.506 8.370 -0.102 0.000 0.533 100 V N 4.796 124.671 119.914 -0.066 0.000 2.715 100 V HA -0.200 3.958 4.120 -0.129 -0.116 0.299 100 V C -1.810 174.221 176.094 -0.105 0.000 1.054 100 V CA 0.214 62.450 62.300 -0.105 0.000 1.077 100 V CB 1.157 32.898 31.823 -0.135 0.000 0.972 100 V HN -0.112 8.067 8.190 -0.018 0.000 0.484 101 K N 8.552 128.888 120.400 -0.108 0.000 2.450 101 K HA 0.325 4.740 4.320 -0.052 -0.126 0.257 101 K C -1.747 174.820 176.600 -0.056 0.000 0.953 101 K CA -1.326 54.923 56.287 -0.063 0.000 0.844 101 K CB 2.599 35.078 32.500 -0.035 0.000 1.103 101 K HN 0.618 8.659 8.250 -0.132 0.130 0.429 102 V N 7.626 127.522 119.914 -0.030 0.000 2.383 102 V HA 0.302 4.550 4.120 -0.015 -0.137 0.275 102 V C -1.456 174.657 176.094 0.031 0.000 1.036 102 V CA -1.178 61.121 62.300 -0.002 0.000 0.889 102 V CB 0.841 32.672 31.823 0.015 0.000 0.985 102 V HN 0.905 9.082 8.190 -0.021 0.000 0.459 103 I N 7.768 128.364 120.570 0.043 0.000 2.330 103 I HA 0.207 4.406 4.170 0.049 0.000 0.289 103 I C -1.277 174.894 176.117 0.090 0.000 1.001 103 I CA -2.445 58.887 61.300 0.054 0.000 1.193 103 I CB -0.296 37.726 38.000 0.037 0.000 1.345 103 I HN 0.968 9.092 8.210 0.040 0.110 0.461 104 L N 8.709 129.999 121.223 0.112 0.000 2.268 104 L HA 0.206 4.693 4.340 0.244 0.000 0.289 104 L C -1.466 175.459 176.870 0.091 0.000 1.064 104 L CA -0.493 54.464 54.840 0.195 0.000 0.824 104 L CB -0.730 41.496 42.059 0.279 0.000 1.202 104 L HN 0.745 9.031 8.230 0.093 0.000 0.433 105 K N 3.289 123.706 120.400 0.029 0.000 2.221 105 K HA 0.579 4.853 4.320 -0.233 -0.094 0.258 105 K C -0.453 175.828 176.600 -0.532 0.000 0.944 105 K CA -1.539 54.633 56.287 -0.191 0.000 0.823 105 K CB 2.566 35.002 32.500 -0.106 0.000 1.113 105 K HN -0.331 7.993 8.250 0.124 0.000 0.431 106 N N 2.704 120.852 118.700 -0.920 0.000 2.260 106 N HA -0.131 2.714 4.740 -3.158 0.000 0.230 106 N C 1.548 176.599 175.510 -0.766 0.000 1.323 106 N CA 1.569 53.732 53.050 -1.479 0.000 0.897 106 N CB 0.485 38.402 38.487 -0.950 0.000 1.146 106 N HN 0.872 8.756 8.380 -0.667 0.096 0.460 107 S N -0.809 114.517 115.700 -0.624 0.000 2.419 107 S HA -0.262 4.296 4.470 -0.078 -0.135 0.235 107 S C 0.404 174.920 174.600 -0.139 0.000 1.019 107 S CA 3.261 61.352 58.200 -0.181 0.000 0.982 107 S CB 0.238 63.423 63.200 -0.025 0.000 0.789 107 S HN 0.390 8.206 8.310 -0.824 0.000 0.490 108 Q N -1.883 117.809 119.800 -0.180 0.000 2.201 108 Q HA 0.154 4.446 4.340 -0.079 0.000 0.217 108 Q C 0.573 176.501 176.000 -0.119 0.000 0.860 108 Q CA -0.320 55.413 55.803 -0.117 0.000 0.984 108 Q CB -0.157 28.521 28.738 -0.099 0.000 1.095 108 Q HN -0.289 7.794 8.270 -0.256 0.033 0.477 109 G N -0.203 108.508 108.800 -0.148 0.000 2.320 109 G HA2 -0.442 3.455 3.960 -0.104 0.000 0.242 109 G HA3 -0.442 3.469 3.960 -0.081 0.000 0.242 109 G C -1.476 173.344 174.900 -0.132 0.000 1.033 109 G CA 0.356 45.387 45.100 -0.116 0.000 0.620 109 G HN 0.124 8.127 8.290 -0.190 0.173 0.517 110 E N 0.434 120.543 120.200 -0.152 0.000 2.459 110 E HA -0.210 4.080 4.350 -0.101 0.000 0.264 110 E C -1.840 174.649 176.600 -0.185 0.000 1.055 110 E CA 0.123 56.437 56.400 -0.144 0.000 0.957 110 E CB 0.685 30.303 29.700 -0.136 0.000 0.952 110 E HN -0.754 7.412 8.360 -0.153 0.102 0.448 111 E N 1.943 122.067 120.200 -0.126 0.000 2.179 111 E HA 0.046 4.416 4.350 -0.141 -0.104 0.275 111 E C -0.670 175.878 176.600 -0.085 0.000 0.945 111 E CA -0.982 55.353 56.400 -0.107 0.000 0.792 111 E CB 1.811 31.480 29.700 -0.053 0.000 1.125 111 E HN 0.273 8.576 8.360 -0.094 0.000 0.397 112 V N 6.776 126.649 119.914 -0.068 0.000 2.490 112 V HA 0.138 4.253 4.120 -0.009 0.000 0.238 112 V C -0.311 175.807 176.094 0.040 0.000 1.056 112 V CA 1.149 63.451 62.300 0.004 0.000 1.075 112 V CB 1.350 33.228 31.823 0.091 0.000 0.746 112 V HN 0.722 8.864 8.190 -0.080 0.000 0.479 113 A N -3.458 119.398 122.820 0.061 0.000 2.564 113 A HA 0.351 4.695 4.320 0.040 0.000 0.291 113 A C -3.089 174.530 177.584 0.058 0.000 1.102 113 A CA -0.074 51.997 52.037 0.057 0.000 0.660 113 A CB 1.845 20.886 19.000 0.069 0.000 1.283 113 A HN -0.674 7.520 8.150 0.073 0.000 0.430 114 Q N -2.434 117.394 119.800 0.046 0.000 2.295 114 Q HA 0.859 5.392 4.340 0.049 -0.164 0.268 114 Q C -1.561 174.460 176.000 0.034 0.000 1.010 114 Q CA -0.710 55.117 55.803 0.041 0.000 0.856 114 Q CB 3.411 32.168 28.738 0.031 0.000 1.349 114 Q HN 0.140 8.435 8.270 0.042 0.000 0.412 115 R N 4.428 124.946 120.500 0.030 0.000 2.740 115 R HA 0.473 4.828 4.340 0.024 0.000 0.273 115 R C -2.208 174.096 176.300 0.006 0.000 0.998 115 R CA -0.361 55.753 56.100 0.023 0.000 0.900 115 R CB 4.059 34.376 30.300 0.028 0.000 1.223 115 R HN 0.639 8.927 8.270 0.031 0.000 0.466 116 S N 1.390 117.088 115.700 -0.004 0.000 2.810 116 S HA 0.862 5.433 4.470 -0.039 -0.125 0.315 116 S C 0.175 174.743 174.600 -0.053 0.000 1.138 116 S CA -1.696 56.482 58.200 -0.036 0.000 0.889 116 S CB 3.161 66.331 63.200 -0.049 0.000 1.236 116 S HN 0.242 8.556 8.310 0.006 0.000 0.548 117 T N -1.380 113.112 114.554 -0.105 0.000 2.771 117 T HA 0.091 4.399 4.350 -0.070 0.000 0.290 117 T C 0.415 175.010 174.700 -0.175 0.000 1.005 117 T CA -0.772 61.255 62.100 -0.122 0.000 0.944 117 T CB 0.777 69.564 68.868 -0.136 0.000 1.147 117 T HN -0.252 7.914 8.240 -0.124 0.000 0.534 118 V N 0.124 119.952 119.914 -0.143 0.000 2.495 118 V HA 0.108 4.200 4.120 -0.047 0.000 0.298 118 V C -0.545 175.485 176.094 -0.106 0.000 1.031 118 V CA -0.977 61.276 62.300 -0.079 0.000 0.871 118 V CB 1.811 33.646 31.823 0.020 0.000 0.988 118 V HN -0.171 7.953 8.190 -0.111 0.000 0.432 119 F N 6.513 126.469 119.950 0.011 0.000 2.531 119 F HA -0.148 4.482 4.527 0.011 -0.096 0.340 119 F C 0.070 175.874 175.800 0.007 0.000 1.247 119 F CA 0.872 58.878 58.000 0.009 0.000 1.027 119 F CB -1.101 37.904 39.000 0.009 0.000 1.241 119 F HN 0.344 8.863 8.300 0.365 0.000 0.622 120 K N 5.117 125.576 120.400 0.100 0.000 2.508 120 K HA 0.328 4.700 4.320 0.086 0.000 0.260 120 K C -0.470 176.155 176.600 0.041 0.000 0.949 120 K CA -1.448 54.880 56.287 0.068 0.000 0.834 120 K CB 2.579 35.103 32.500 0.040 0.000 1.365 120 K HN 0.040 8.311 8.250 0.035 0.000 0.437 121 T N 1.386 115.962 114.554 0.036 0.000 2.701 121 T HA 0.119 4.483 4.350 0.023 0.000 0.303 121 T C 0.591 175.295 174.700 0.006 0.000 1.030 121 T CA 0.474 62.587 62.100 0.021 0.000 1.010 121 T CB 0.444 69.324 68.868 0.020 0.000 1.007 121 T HN -0.195 8.069 8.240 0.040 0.000 0.532 122 T N 0.000 114.554 114.554 -0.001 0.000 3.816 122 T HA 0.000 4.344 4.350 -0.011 0.000 0.228 122 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 122 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 122 T HN 0.000 8.241 8.240 0.002 0.000 0.658