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 1j4q_1_A DATA FIRST_RESID 14 DATA SEQUENCE ATQRFLIEKF SQEQIGENIV CRVICTTGQI PIRDLSADIS QVLKEKRSIK DATA SEQUENCE KVWTFGRNPA CDYHLGNISR LSNKHFQILL GEDGNLLLND ISTNGTWLNG DATA SEQUENCE QKVEKNSNQL LSQGDEITVG VGVESDILSL VIFINDKFKQ CLEQNKVDRI DATA SEQUENCE R 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 14 A HA 0.000 4.347 4.320 0.045 0.000 0.244 14 A C 0.000 177.624 177.584 0.066 0.000 1.274 14 A CA 0.000 52.067 52.037 0.050 0.000 0.836 14 A CB 0.000 19.022 19.000 0.037 0.000 0.831 15 T N -2.418 112.195 114.554 0.098 0.000 6.157 15 T HA -0.306 4.164 4.350 0.200 0.000 0.281 15 T C 0.473 175.253 174.700 0.133 0.000 2.039 15 T CA 0.511 62.691 62.100 0.133 0.000 3.312 15 T CB -0.204 68.715 68.868 0.085 0.000 1.589 15 T HN -0.184 8.119 8.240 0.105 0.000 1.129 16 Q N 0.354 120.215 119.800 0.102 0.000 2.049 16 Q HA -0.277 4.116 4.340 0.089 0.000 0.198 16 Q C 1.679 177.743 176.000 0.107 0.000 0.971 16 Q CA 3.090 58.947 55.803 0.089 0.000 0.833 16 Q CB 0.133 28.907 28.738 0.059 0.000 0.896 16 Q HN 0.284 8.544 8.270 0.087 0.061 0.434 17 R N -0.436 120.115 120.500 0.086 0.000 2.062 17 R HA -0.199 4.169 4.340 0.048 0.000 0.231 17 R C 2.394 178.739 176.300 0.075 0.000 1.136 17 R CA 2.560 58.687 56.100 0.045 0.000 0.948 17 R CB -0.865 29.417 30.300 -0.030 0.000 0.845 17 R HN 0.036 8.352 8.270 0.077 0.000 0.430 18 F N -1.989 117.980 119.950 0.033 0.000 2.161 18 F HA -0.225 4.309 4.527 0.012 0.000 0.300 18 F C 1.895 177.723 175.800 0.046 0.000 1.089 18 F CA 2.177 60.193 58.000 0.026 0.000 1.282 18 F CB -0.436 38.577 39.000 0.022 0.000 1.010 18 F HN -0.145 8.285 8.300 0.216 0.000 0.485 19 L N -1.839 119.555 121.223 0.285 0.000 2.079 19 L HA -0.444 4.026 4.340 0.216 0.000 0.210 19 L C 1.856 178.930 176.870 0.339 0.000 1.081 19 L CA 3.177 58.163 54.840 0.243 0.000 0.752 19 L CB -0.409 41.758 42.059 0.180 0.000 0.896 19 L HN -0.406 7.963 8.230 0.258 0.016 0.433 20 I N -1.352 119.396 120.570 0.297 0.000 2.179 20 I HA -0.577 4.114 4.170 0.868 0.000 0.242 20 I C 2.039 178.086 176.117 -0.117 0.000 1.088 20 I CA 3.925 65.432 61.300 0.345 0.000 1.357 20 I CB -0.492 37.637 38.000 0.215 0.000 1.051 20 I HN -0.407 7.804 8.210 0.221 0.132 0.409 21 E N -0.256 119.919 120.200 -0.041 0.000 2.150 21 E HA -0.330 3.882 4.350 -0.230 0.000 0.193 21 E C 2.721 179.273 176.600 -0.081 0.000 0.985 21 E CA 3.158 59.495 56.400 -0.105 0.000 0.814 21 E CB -0.156 29.542 29.700 -0.003 0.000 0.752 21 E HN -0.625 7.700 8.360 0.059 0.069 0.466 22 K N -1.043 119.396 120.400 0.065 0.000 2.026 22 K HA -0.268 4.089 4.320 0.060 0.000 0.208 22 K C 2.564 179.187 176.600 0.039 0.000 1.048 22 K CA 2.739 59.070 56.287 0.074 0.000 0.929 22 K CB -0.186 32.387 32.500 0.121 0.000 0.713 22 K HN 0.308 8.445 8.250 0.158 0.208 0.439 23 F N -1.940 118.035 119.950 0.042 0.000 2.128 23 F HA -0.267 4.268 4.527 0.014 0.000 0.295 23 F C 2.081 177.890 175.800 0.016 0.000 1.100 23 F CA 2.197 60.210 58.000 0.022 0.000 1.260 23 F CB -0.700 38.312 39.000 0.020 0.000 1.009 23 F HN -0.450 7.988 8.300 0.231 0.000 0.476 24 S N -0.046 114.881 115.700 -1.289 0.000 2.383 24 S HA -0.326 3.802 4.470 -0.569 0.000 0.229 24 S C 0.454 174.870 174.600 -0.306 0.000 1.030 24 S CA 2.516 60.209 58.200 -0.846 0.000 1.002 24 S CB 0.426 63.065 63.200 -0.936 0.000 0.829 24 S HN -0.414 6.662 8.310 -2.055 0.000 0.467 25 Q N -2.096 117.563 119.800 -0.234 0.000 3.342 25 Q HA 0.037 4.330 4.340 -0.079 0.000 0.186 25 Q C -1.906 174.060 176.000 -0.057 0.000 0.790 25 Q CA -0.045 55.694 55.803 -0.107 0.000 1.117 25 Q CB 0.660 29.344 28.738 -0.090 0.000 1.585 25 Q HN -0.444 7.639 8.270 -0.289 0.013 0.546 26 E N 2.733 122.917 120.200 -0.027 0.000 2.418 26 E HA -0.130 4.237 4.350 0.028 0.000 0.261 26 E C -0.137 176.471 176.600 0.014 0.000 1.070 26 E CA -0.173 56.231 56.400 0.007 0.000 0.931 26 E CB 1.242 30.945 29.700 0.006 0.000 0.954 26 E HN -0.086 8.256 8.360 -0.030 0.000 0.439 27 Q N 2.144 121.964 119.800 0.033 0.000 2.325 27 Q HA -0.056 4.307 4.340 0.038 0.000 0.256 27 Q C -0.704 175.314 176.000 0.030 0.000 1.142 27 Q CA 0.391 56.218 55.803 0.039 0.000 0.902 27 Q CB -0.673 28.100 28.738 0.059 0.000 1.350 27 Q HN 0.277 8.571 8.270 0.041 0.000 0.449 28 I N 3.802 124.391 120.570 0.031 0.000 2.460 28 I HA 0.189 4.381 4.170 0.037 0.000 0.298 28 I C -0.209 175.946 176.117 0.064 0.000 0.989 28 I CA -1.641 59.683 61.300 0.039 0.000 1.173 28 I CB 0.807 38.822 38.000 0.024 0.000 1.338 28 I HN -0.352 7.875 8.210 0.028 0.000 0.456 29 G N 4.595 113.448 108.800 0.087 0.000 2.227 29 G HA2 -0.228 3.840 3.960 0.180 0.000 0.168 29 G HA3 -0.228 3.801 3.960 0.115 0.000 0.168 29 G C 0.564 175.544 174.900 0.133 0.000 1.006 29 G CA -0.061 45.118 45.100 0.131 0.000 0.684 29 G HN 0.277 8.615 8.290 0.080 0.000 0.489 30 E N 1.160 121.420 120.200 0.099 0.000 2.130 30 E HA -0.316 4.076 4.350 0.070 0.000 0.196 30 E C -0.482 176.192 176.600 0.123 0.000 0.998 30 E CA 2.282 58.734 56.400 0.087 0.000 0.806 30 E CB 0.073 29.810 29.700 0.062 0.000 0.738 30 E HN 0.395 8.804 8.360 0.082 0.000 0.459 31 N N -4.605 114.202 118.700 0.178 0.000 2.566 31 N HA 0.037 4.980 4.740 0.338 0.000 0.221 31 N C -2.190 173.481 175.510 0.268 0.000 1.363 31 N CA -0.135 53.071 53.050 0.259 0.000 1.517 31 N CB 0.805 39.402 38.487 0.183 0.000 1.312 31 N HN -0.260 8.200 8.380 0.162 0.017 0.601 32 I N 0.306 121.014 120.570 0.229 0.000 2.325 32 I HA 0.043 4.240 4.170 0.045 0.000 0.291 32 I C 0.753 176.764 176.117 -0.177 0.000 1.019 32 I CA -0.286 61.055 61.300 0.068 0.000 1.302 32 I CB -0.592 37.446 38.000 0.063 0.000 1.401 32 I HN -0.199 8.165 8.210 0.256 0.000 0.485 33 V N 7.294 126.944 119.914 -0.440 0.000 2.326 33 V HA -0.127 2.822 4.120 -1.952 0.000 0.237 33 V C -0.500 175.270 176.094 -0.540 0.000 1.044 33 V CA 2.668 64.420 62.300 -0.913 0.000 1.035 33 V CB 0.809 32.246 31.823 -0.644 0.000 0.675 33 V HN 0.001 8.047 8.190 -0.240 0.000 0.470 34 C N -7.203 111.837 119.300 -0.432 0.000 3.173 34 C HA 0.586 5.057 4.460 -0.172 -0.114 0.310 34 C C -2.177 172.688 174.990 -0.208 0.000 1.306 34 C CA -3.023 55.828 59.018 -0.279 0.000 1.426 34 C CB 3.960 31.519 27.740 -0.303 0.000 1.800 34 C HN -0.607 7.316 8.230 -0.511 0.000 0.470 35 R N 0.379 120.841 120.500 -0.064 0.000 2.562 35 R HA 0.412 4.730 4.340 -0.036 0.000 0.298 35 R C -1.465 174.854 176.300 0.032 0.000 0.961 35 R CA -1.797 54.302 56.100 -0.002 0.000 0.881 35 R CB 4.058 34.384 30.300 0.043 0.000 1.159 35 R HN 0.952 9.091 8.270 -0.007 0.127 0.450 36 V N 2.083 122.026 119.914 0.047 0.000 2.370 36 V HA 0.850 5.122 4.120 -0.021 -0.164 0.283 36 V C -1.654 174.503 176.094 0.104 0.000 1.023 36 V CA -1.565 60.748 62.300 0.021 0.000 0.857 36 V CB 0.684 32.445 31.823 -0.103 0.000 0.985 36 V HN -0.093 8.142 8.190 0.076 0.000 0.443 37 I N 5.084 125.708 120.570 0.089 0.000 2.447 37 I HA 0.427 4.684 4.170 0.145 0.000 0.287 37 I C -1.352 174.821 176.117 0.094 0.000 1.023 37 I CA -1.523 59.847 61.300 0.117 0.000 1.083 37 I CB 3.368 41.442 38.000 0.124 0.000 1.245 37 I HN 1.192 9.317 8.210 0.053 0.118 0.434 38 C N 8.643 128.016 119.300 0.121 0.000 2.482 38 C HA 0.082 4.582 4.460 0.067 0.000 0.378 38 C C 1.183 176.208 174.990 0.059 0.000 1.284 38 C CA -0.435 58.638 59.018 0.093 0.000 1.826 38 C CB 0.933 28.750 27.740 0.128 0.000 2.473 38 C HN 0.986 9.309 8.230 0.155 0.000 0.562 39 T N 6.735 121.309 114.554 0.033 0.000 3.044 39 T HA -0.041 4.329 4.350 0.033 0.000 0.255 39 T C 1.049 175.758 174.700 0.014 0.000 1.073 39 T CA 1.673 63.787 62.100 0.023 0.000 1.125 39 T CB 0.297 69.171 68.868 0.010 0.000 0.908 39 T HN 0.443 8.694 8.240 0.019 0.000 0.480 40 T N -0.692 113.868 114.554 0.009 0.000 3.160 40 T HA -0.084 4.263 4.350 -0.004 0.000 0.257 40 T C 0.781 175.486 174.700 0.009 0.000 1.147 40 T CA 0.605 62.706 62.100 0.001 0.000 1.064 40 T CB 0.027 68.889 68.868 -0.010 0.000 0.949 40 T HN -0.645 7.601 8.240 0.010 0.000 0.526 41 G N 1.457 110.270 108.800 0.022 0.000 2.415 41 G HA2 -0.319 3.660 3.960 0.032 0.000 0.283 41 G HA3 -0.319 3.651 3.960 0.016 0.000 0.283 41 G C -1.293 173.620 174.900 0.021 0.000 1.014 41 G CA 0.229 45.343 45.100 0.023 0.000 1.323 41 G HN 0.055 8.283 8.290 0.029 0.078 0.502 42 Q N -0.689 119.131 119.800 0.034 0.000 2.451 42 Q HA 0.118 4.466 4.340 0.014 0.000 0.216 42 Q C -0.476 175.543 176.000 0.033 0.000 0.746 42 Q CA 0.291 56.111 55.803 0.027 0.000 0.940 42 Q CB 3.140 31.894 28.738 0.026 0.000 1.311 42 Q HN -0.061 8.239 8.270 0.050 0.000 0.481 43 I N 0.710 121.324 120.570 0.073 0.000 2.530 43 I HA 0.295 4.470 4.170 0.009 0.000 0.297 43 I C -2.617 173.554 176.117 0.090 0.000 1.011 43 I CA -3.189 58.156 61.300 0.075 0.000 1.107 43 I CB 0.970 39.078 38.000 0.181 0.000 1.285 43 I HN -0.862 7.405 8.210 0.095 0.000 0.436 44 P HA 0.142 4.594 4.420 0.053 0.000 0.275 44 P C -0.652 176.713 177.300 0.108 0.000 1.227 44 P CA -0.588 62.538 63.100 0.045 0.000 0.781 44 P CB 0.600 32.300 31.700 -0.000 0.000 0.906 45 I N 0.825 121.467 120.570 0.119 0.000 2.815 45 I HA -0.093 4.372 4.170 0.241 -0.151 0.291 45 I C 0.382 176.599 176.117 0.165 0.000 1.209 45 I CA 1.247 62.645 61.300 0.162 0.000 1.431 45 I CB 0.266 38.321 38.000 0.091 0.000 1.351 45 I HN 0.065 8.325 8.210 0.084 0.000 0.585 46 R N 5.778 126.431 120.500 0.255 0.000 2.836 46 R HA 0.310 4.729 4.340 0.132 0.000 0.269 46 R C -2.214 174.179 176.300 0.154 0.000 1.010 46 R CA -1.438 54.793 56.100 0.219 0.000 0.930 46 R CB 4.563 35.071 30.300 0.347 0.000 1.218 46 R HN 0.056 8.511 8.270 0.308 0.000 0.473 47 D N 1.235 121.699 120.400 0.105 0.000 2.425 47 D HA 0.277 4.931 4.640 0.024 0.000 0.240 47 D C -1.105 175.221 176.300 0.044 0.000 1.080 47 D CA -0.223 53.807 54.000 0.051 0.000 0.836 47 D CB 1.308 42.133 40.800 0.041 0.000 1.125 47 D HN 0.117 8.552 8.370 0.109 0.000 0.525 48 L N 3.936 125.099 121.223 -0.099 0.000 2.312 48 L HA 0.270 4.683 4.340 0.122 0.000 0.281 48 L C -0.769 176.057 176.870 -0.073 0.000 1.070 48 L CA -0.185 54.498 54.840 -0.262 0.000 0.805 48 L CB 0.435 41.782 42.059 -1.185 0.000 1.174 48 L HN 0.182 8.330 8.230 -0.137 0.000 0.434 49 S N 0.570 116.510 115.700 0.401 0.000 2.579 49 S HA 0.206 4.866 4.470 0.121 -0.117 0.272 49 S C -2.018 172.888 174.600 0.509 0.000 1.141 49 S CA -1.012 57.384 58.200 0.327 0.000 0.843 49 S CB 3.513 66.832 63.200 0.198 0.000 1.122 49 S HN 0.017 8.815 8.310 0.813 0.000 0.468 50 A N -0.573 122.452 122.820 0.341 0.000 2.515 50 A HA 0.144 4.590 4.320 0.210 0.000 0.298 50 A C -2.703 175.051 177.584 0.284 0.000 1.059 50 A CA -1.067 51.149 52.037 0.298 0.000 0.698 50 A CB 2.940 22.151 19.000 0.351 0.000 1.289 50 A HN 0.324 8.634 8.150 0.266 0.000 0.404 51 D N 1.197 121.707 120.400 0.183 0.000 2.383 51 D HA 0.007 4.898 4.640 0.151 -0.161 0.252 51 D C 0.688 177.076 176.300 0.146 0.000 1.166 51 D CA 1.299 55.385 54.000 0.144 0.000 0.879 51 D CB 1.070 41.919 40.800 0.082 0.000 1.164 51 D HN 0.056 8.507 8.370 0.134 0.000 0.462 52 I N 4.759 125.399 120.570 0.117 0.000 2.226 52 I HA -0.477 3.719 4.170 0.044 0.000 0.245 52 I C 1.355 177.486 176.117 0.022 0.000 1.100 52 I CA 4.224 65.547 61.300 0.037 0.000 1.374 52 I CB 0.174 38.146 38.000 -0.046 0.000 1.057 52 I HN 0.353 8.930 8.210 0.118 -0.297 0.413 53 S N -0.536 115.179 115.700 0.026 0.000 2.382 53 S HA -0.331 4.142 4.470 0.006 0.000 0.228 53 S C 1.576 176.190 174.600 0.023 0.000 1.027 53 S CA 4.652 62.862 58.200 0.017 0.000 0.991 53 S CB -0.623 62.587 63.200 0.016 0.000 0.823 53 S HN 0.306 8.636 8.310 0.034 0.000 0.469 54 Q N 0.060 119.881 119.800 0.036 0.000 2.119 54 Q HA -0.188 4.166 4.340 0.023 0.000 0.201 54 Q C 2.484 178.509 176.000 0.041 0.000 0.972 54 Q CA 2.946 58.770 55.803 0.034 0.000 0.847 54 Q CB -0.378 28.381 28.738 0.036 0.000 0.903 54 Q HN 0.237 8.524 8.270 0.045 0.010 0.433 55 V N 0.946 120.897 119.914 0.062 0.000 2.307 55 V HA -0.439 3.726 4.120 0.076 0.000 0.245 55 V C 1.513 177.633 176.094 0.043 0.000 1.045 55 V CA 4.611 66.954 62.300 0.073 0.000 1.024 55 V CB -0.141 31.753 31.823 0.118 0.000 0.651 55 V HN -0.352 7.791 8.190 0.072 0.090 0.449 56 L N -3.562 117.675 121.223 0.023 0.000 2.072 56 L HA -0.263 4.083 4.340 0.010 0.000 0.205 56 L C 1.656 178.532 176.870 0.011 0.000 1.079 56 L CA 2.349 57.195 54.840 0.009 0.000 0.752 56 L CB 0.061 42.117 42.059 -0.005 0.000 0.906 56 L HN -0.244 7.999 8.230 0.021 0.000 0.436 57 K N -3.104 117.303 120.400 0.013 0.000 2.097 57 K HA -0.162 4.162 4.320 0.008 0.000 0.205 57 K C 0.439 177.046 176.600 0.013 0.000 1.050 57 K CA 1.964 58.257 56.287 0.011 0.000 0.938 57 K CB 0.445 32.951 32.500 0.010 0.000 0.718 57 K HN -0.328 7.825 8.250 0.015 0.107 0.442 58 E N 0.438 120.649 120.200 0.018 0.000 2.003 58 E HA -0.088 4.270 4.350 0.013 0.000 0.279 58 E C -1.114 175.498 176.600 0.020 0.000 1.132 58 E CA -0.164 56.246 56.400 0.018 0.000 0.888 58 E CB -0.018 29.694 29.700 0.021 0.000 1.056 58 E HN -0.189 8.071 8.360 0.022 0.113 0.399 59 K N 6.170 126.580 120.400 0.015 0.000 3.173 59 K HA 0.057 4.389 4.320 0.019 0.000 0.255 59 K C -0.546 176.064 176.600 0.016 0.000 1.235 59 K CA -1.356 54.940 56.287 0.016 0.000 1.250 59 K CB -1.102 31.405 32.500 0.012 0.000 1.382 59 K HN -0.060 8.198 8.250 0.012 0.000 0.421 60 R N -1.132 119.379 120.500 0.018 0.000 2.740 60 R HA 0.125 4.474 4.340 0.014 0.000 0.223 60 R C 1.065 177.378 176.300 0.022 0.000 1.362 60 R CA -0.628 55.481 56.100 0.016 0.000 1.069 60 R CB 1.271 31.579 30.300 0.013 0.000 1.739 60 R HN -0.810 7.379 8.270 0.021 0.094 0.533 61 S N -0.699 115.013 115.700 0.020 0.000 2.345 61 S HA -0.255 4.230 4.470 0.024 0.000 0.220 61 S C -0.087 174.533 174.600 0.034 0.000 1.031 61 S CA 3.052 61.267 58.200 0.024 0.000 0.996 61 S CB 0.150 63.362 63.200 0.020 0.000 0.882 61 S HN 0.111 8.431 8.310 0.016 0.000 0.445 62 I N -5.173 115.416 120.570 0.032 0.000 2.934 62 I HA -0.036 4.168 4.170 0.057 0.000 0.306 62 I C -1.862 174.276 176.117 0.036 0.000 1.110 62 I CA -0.975 60.350 61.300 0.043 0.000 1.019 62 I CB 2.302 40.326 38.000 0.041 0.000 1.227 62 I HN -0.640 7.585 8.210 0.024 0.000 0.434 63 K N 2.908 123.338 120.400 0.050 0.000 2.253 63 K HA 0.445 5.014 4.320 0.025 -0.234 0.225 63 K C 0.197 176.790 176.600 -0.012 0.000 1.037 63 K CA 0.003 56.313 56.287 0.038 0.000 0.928 63 K CB 1.726 34.276 32.500 0.083 0.000 1.057 63 K HN 0.175 8.469 8.250 0.074 0.000 0.462 64 K N -0.364 120.022 120.400 -0.023 0.000 2.378 64 K HA 0.225 4.415 4.320 -0.217 0.000 0.252 64 K C -2.047 174.407 176.600 -0.243 0.000 0.931 64 K CA -0.938 55.221 56.287 -0.214 0.000 0.794 64 K CB 2.734 35.026 32.500 -0.348 0.000 1.181 64 K HN -0.438 7.847 8.250 0.060 0.000 0.425 65 V N 3.341 123.062 119.914 -0.322 0.000 2.656 65 V HA 0.610 5.031 4.120 0.218 -0.170 0.307 65 V C -0.848 175.122 176.094 -0.206 0.000 1.051 65 V CA -1.912 60.344 62.300 -0.073 0.000 0.893 65 V CB 2.576 34.423 31.823 0.040 0.000 0.999 65 V HN 0.169 8.150 8.190 -0.348 0.000 0.426 66 W N 5.625 126.985 121.300 0.100 0.000 2.469 66 W HA 0.220 4.984 4.660 -0.086 -0.155 0.320 66 W C -1.077 175.488 176.519 0.077 0.000 1.086 66 W CA -1.606 55.748 57.345 0.015 0.000 1.211 66 W CB 3.568 33.025 29.460 -0.004 0.000 1.298 66 W HN 1.315 9.910 8.180 0.894 0.122 0.525 67 T N 3.558 118.137 114.554 0.043 0.000 2.779 67 T HA 0.453 5.090 4.350 0.281 -0.119 0.280 67 T C -1.219 173.405 174.700 -0.127 0.000 0.987 67 T CA -0.205 61.942 62.100 0.077 0.000 0.966 67 T CB 1.141 70.023 68.868 0.023 0.000 0.933 67 T HN 0.761 9.310 8.240 -0.094 -0.366 0.442 68 F N 4.403 124.189 119.950 -0.274 0.000 2.522 68 F HA 0.502 5.139 4.527 -0.052 -0.141 0.324 68 F C -0.053 175.542 175.800 -0.343 0.000 1.077 68 F CA -2.446 55.285 58.000 -0.447 0.000 0.944 68 F CB 3.069 41.207 39.000 -1.437 0.000 1.175 68 F HN 1.207 9.545 8.300 0.267 0.122 0.468 69 G N -0.430 108.435 108.800 0.109 0.000 2.333 69 G HA2 0.044 4.138 3.960 0.223 0.000 0.288 69 G HA3 0.044 4.332 3.960 0.152 -0.237 0.288 69 G C -1.502 173.501 174.900 0.172 0.000 1.286 69 G CA 0.778 45.978 45.100 0.166 0.000 0.865 69 G HN 0.497 8.913 8.290 0.209 0.000 0.506 70 R N -0.748 119.842 120.500 0.150 0.000 2.313 70 R HA -0.088 4.243 4.340 -0.015 0.000 0.199 70 R C -0.241 176.196 176.300 0.229 0.000 0.958 70 R CA -0.045 56.115 56.100 0.100 0.000 1.047 70 R CB 0.539 30.882 30.300 0.071 0.000 0.955 70 R HN -0.158 8.158 8.270 0.162 0.051 0.481 71 N N 0.416 119.250 118.700 0.224 0.000 2.488 71 N HA 0.278 5.186 4.740 0.142 -0.083 0.274 71 N C -1.245 174.309 175.510 0.074 0.000 1.111 71 N CA -2.026 51.115 53.050 0.152 0.000 0.974 71 N CB 1.981 40.509 38.487 0.068 0.000 1.089 71 N HN -0.178 8.148 8.380 0.181 0.162 0.465 72 P HA 0.038 3.614 4.420 -1.407 0.000 0.230 72 P C -1.034 176.085 177.300 -0.302 0.000 1.158 72 P CA 1.135 63.877 63.100 -0.596 0.000 0.769 72 P CB -0.017 31.447 31.700 -0.395 0.000 0.807 73 A N -3.061 119.669 122.820 -0.150 0.000 1.903 73 A HA -0.038 4.211 4.320 -0.117 0.000 0.213 73 A C 0.070 177.597 177.584 -0.094 0.000 1.185 73 A CA 0.544 52.517 52.037 -0.106 0.000 0.628 73 A CB -0.198 18.762 19.000 -0.067 0.000 0.830 73 A HN -0.056 8.128 8.150 -0.103 -0.096 0.446 74 C N -1.140 118.123 119.300 -0.062 0.000 2.431 74 C HA -0.270 4.156 4.460 -0.057 0.000 0.397 74 C C 0.652 175.587 174.990 -0.092 0.000 1.436 74 C CA 1.935 60.921 59.018 -0.053 0.000 1.596 74 C CB 0.428 28.174 27.740 0.010 0.000 2.550 74 C HN -0.424 7.827 8.230 -0.040 -0.045 0.596 75 D N 2.973 123.291 120.400 -0.138 0.000 2.311 75 D HA -0.270 4.316 4.640 -0.091 0.000 0.212 75 D C -0.591 175.641 176.300 -0.113 0.000 0.972 75 D CA 2.970 56.892 54.000 -0.129 0.000 0.887 75 D CB 0.313 41.044 40.800 -0.116 0.000 0.915 75 D HN -0.135 8.149 8.370 -0.144 0.000 0.497 76 Y N -1.266 118.826 120.300 -0.346 0.000 2.329 76 Y HA 0.169 4.654 4.550 -0.109 0.000 0.328 76 Y C -2.565 173.349 175.900 0.023 0.000 0.992 76 Y CA -1.457 56.519 58.100 -0.206 0.000 1.151 76 Y CB 2.670 40.922 38.460 -0.345 0.000 1.150 76 Y HN -0.394 7.728 8.280 -0.163 0.060 0.450 77 H N 9.646 128.505 119.070 -0.352 0.000 2.594 77 H HA 0.501 5.171 4.556 -0.094 -0.170 0.304 77 H C -0.794 174.379 175.328 -0.258 0.000 1.068 77 H CA -1.421 54.499 56.048 -0.214 0.000 1.308 77 H CB 1.655 31.321 29.762 -0.161 0.000 1.409 77 H HN 0.289 8.385 8.280 -0.307 0.000 0.460 78 L N 5.628 126.714 121.223 -0.229 0.000 2.744 78 L HA 0.037 4.307 4.340 -0.116 0.000 0.218 78 L C 0.322 177.022 176.870 -0.283 0.000 1.190 78 L CA -0.685 54.065 54.840 -0.150 0.000 0.869 78 L CB 0.548 42.635 42.059 0.046 0.000 1.652 78 L HN -0.260 7.894 8.230 -0.126 0.000 0.519 79 G N -1.537 107.180 108.800 -0.139 0.000 2.607 79 G HA2 -0.078 3.785 3.960 -0.161 0.000 0.215 79 G HA3 -0.078 3.838 3.960 -0.073 0.000 0.215 79 G C -1.109 173.712 174.900 -0.132 0.000 1.275 79 G CA 0.404 45.425 45.100 -0.132 0.000 0.842 79 G HN 0.378 8.634 8.290 -0.056 0.000 0.555 80 N N -3.979 114.682 118.700 -0.066 0.000 3.866 80 N HA -0.059 4.657 4.740 -0.041 0.000 0.151 80 N C -2.213 173.294 175.510 -0.005 0.000 1.455 80 N CA -0.352 52.675 53.050 -0.038 0.000 1.007 80 N CB 0.189 38.656 38.487 -0.033 0.000 1.739 80 N HN -0.363 7.992 8.380 -0.042 0.000 0.709 81 I N 0.790 121.368 120.570 0.014 0.000 2.354 81 I HA 0.145 4.324 4.170 0.016 0.000 0.286 81 I C 0.475 176.621 176.117 0.048 0.000 1.007 81 I CA -1.862 59.454 61.300 0.027 0.000 1.167 81 I CB -0.087 37.929 38.000 0.027 0.000 1.320 81 I HN 0.101 8.322 8.210 0.018 0.000 0.458 82 S N 7.728 123.451 115.700 0.039 0.000 2.400 82 S HA -0.358 4.142 4.470 0.050 0.000 0.232 82 S C 0.773 175.413 174.600 0.066 0.000 1.025 82 S CA 3.012 61.240 58.200 0.047 0.000 0.993 82 S CB 0.290 63.509 63.200 0.033 0.000 0.808 82 S HN 0.627 8.953 8.310 0.026 0.000 0.478 83 R N -2.079 118.459 120.500 0.065 0.000 2.115 83 R HA -0.142 4.245 4.340 0.079 0.000 0.230 83 R C 0.259 176.658 176.300 0.165 0.000 1.111 83 R CA 1.075 57.226 56.100 0.086 0.000 0.976 83 R CB 0.167 30.497 30.300 0.051 0.000 0.870 83 R HN -0.137 8.133 8.270 0.047 0.028 0.445 84 L N -2.008 119.325 121.223 0.183 0.000 2.399 84 L HA 0.046 4.759 4.340 0.620 0.000 0.266 84 L C -0.973 176.071 176.870 0.289 0.000 1.114 84 L CA -0.663 54.395 54.840 0.364 0.000 0.804 84 L CB 1.276 43.481 42.059 0.243 0.000 1.146 84 L HN -0.525 7.638 8.230 0.122 0.140 0.451 85 S N -0.587 115.309 115.700 0.326 0.000 2.687 85 S HA 0.163 4.710 4.470 0.127 0.000 0.283 85 S C 1.446 176.141 174.600 0.158 0.000 1.170 85 S CA -1.235 57.060 58.200 0.158 0.000 1.008 85 S CB 2.376 65.613 63.200 0.061 0.000 1.026 85 S HN -0.472 8.158 8.310 0.533 0.000 0.541 86 N N 0.991 119.755 118.700 0.107 0.000 2.073 86 N HA -0.382 4.471 4.740 0.111 -0.046 0.199 86 N C 0.054 175.630 175.510 0.109 0.000 1.023 86 N CA 3.589 56.699 53.050 0.101 0.000 0.880 86 N CB 0.029 38.557 38.487 0.069 0.000 1.052 86 N HN 0.531 8.963 8.380 0.086 0.000 0.449 87 K N -3.724 116.731 120.400 0.091 0.000 2.499 87 K HA 0.436 4.858 4.320 0.083 -0.052 0.215 87 K C 0.674 177.336 176.600 0.105 0.000 1.041 87 K CA -1.499 54.838 56.287 0.083 0.000 1.031 87 K CB -0.525 32.008 32.500 0.055 0.000 1.479 87 K HN -0.355 7.943 8.250 0.075 -0.003 0.518 88 H N 4.880 124.008 119.070 0.097 0.000 2.321 88 H HA -0.134 4.541 4.556 0.199 0.000 0.300 88 H C -0.250 175.269 175.328 0.318 0.000 1.087 88 H CA 3.720 59.900 56.048 0.221 0.000 1.319 88 H CB 1.168 31.143 29.762 0.354 0.000 1.379 88 H HN 0.050 8.473 8.280 0.239 0.000 0.501 89 F N -9.182 110.953 119.950 0.309 0.000 2.662 89 F HA 0.445 5.155 4.527 0.124 -0.108 0.312 89 F C -3.045 172.930 175.800 0.292 0.000 1.113 89 F CA -2.186 55.934 58.000 0.199 0.000 0.951 89 F CB 2.219 41.286 39.000 0.111 0.000 1.344 89 F HN -0.192 7.936 8.300 -0.106 0.108 0.462 90 Q N -0.407 119.616 119.800 0.373 0.000 2.359 90 Q HA 0.968 5.834 4.340 0.580 -0.178 0.274 90 Q C -1.985 174.240 176.000 0.374 0.000 1.074 90 Q CA -1.709 54.332 55.803 0.397 0.000 0.810 90 Q CB 5.381 34.266 28.738 0.246 0.000 1.342 90 Q HN 1.117 9.483 8.270 0.350 0.114 0.427 91 I N 2.738 123.626 120.570 0.530 0.000 2.433 91 I HA 0.282 4.598 4.170 0.244 0.000 0.292 91 I C -1.621 174.768 176.117 0.454 0.000 1.001 91 I CA -1.103 60.439 61.300 0.403 0.000 1.119 91 I CB 2.387 40.597 38.000 0.351 0.000 1.289 91 I HN 1.099 9.640 8.210 0.770 0.131 0.438 92 L N 2.861 124.258 121.223 0.290 0.000 2.334 92 L HA 0.696 5.330 4.340 0.304 -0.111 0.276 92 L C -2.283 174.739 176.870 0.253 0.000 1.014 92 L CA -1.537 53.459 54.840 0.261 0.000 0.815 92 L CB 2.404 44.555 42.059 0.153 0.000 1.268 92 L HN 0.586 8.940 8.230 0.207 0.000 0.428 93 L N 1.557 122.950 121.223 0.283 0.000 2.381 93 L HA 0.486 4.941 4.340 0.192 0.000 0.274 93 L C -1.484 175.497 176.870 0.185 0.000 0.988 93 L CA -1.216 53.773 54.840 0.248 0.000 0.824 93 L CB 3.434 45.706 42.059 0.353 0.000 1.263 93 L HN 0.128 8.519 8.230 0.267 0.000 0.410 94 G N 2.827 111.723 108.800 0.159 0.000 2.579 94 G HA2 -0.034 4.012 3.960 0.143 0.000 0.080 94 G HA3 -0.034 3.989 3.960 0.104 0.000 0.080 94 G C -0.893 174.068 174.900 0.102 0.000 1.040 94 G CA 1.016 46.192 45.100 0.127 0.000 1.118 94 G HN -0.383 8.002 8.290 0.157 0.000 0.485 95 E N -0.703 119.541 120.200 0.074 0.000 4.052 95 E HA -0.440 3.938 4.350 0.047 0.000 0.197 95 E C -1.251 175.380 176.600 0.052 0.000 1.231 95 E CA 2.736 59.171 56.400 0.057 0.000 2.254 95 E CB -0.793 28.941 29.700 0.056 0.000 1.844 95 E HN -0.113 8.288 8.360 0.068 0.000 0.340 96 D N -3.486 116.951 120.400 0.061 0.000 2.488 96 D HA 0.011 4.677 4.640 0.043 0.000 0.123 96 D C -1.046 175.289 176.300 0.060 0.000 1.487 96 D CA 0.582 54.611 54.000 0.049 0.000 1.423 96 D CB 2.185 43.006 40.800 0.035 0.000 2.171 96 D HN 0.145 8.527 8.370 0.074 0.033 0.257 97 G N -1.687 107.154 108.800 0.068 0.000 4.908 97 G HA2 0.126 4.145 3.960 0.099 0.000 0.267 97 G HA3 0.126 4.117 3.960 0.052 0.000 0.267 97 G C -1.624 173.342 174.900 0.110 0.000 0.958 97 G CA -0.227 44.922 45.100 0.082 0.000 0.743 97 G HN -0.254 8.073 8.290 0.062 0.000 0.410 98 N N -1.350 117.417 118.700 0.111 0.000 3.038 98 N HA 0.485 5.286 4.740 0.101 0.000 0.307 98 N C -2.352 173.218 175.510 0.101 0.000 1.441 98 N CA -1.025 52.082 53.050 0.095 0.000 0.772 98 N CB 3.842 42.363 38.487 0.057 0.000 1.651 98 N HN -0.725 7.718 8.380 0.106 0.000 0.593 99 L N -1.820 119.440 121.223 0.061 0.000 2.333 99 L HA 0.234 4.621 4.340 0.078 0.000 0.263 99 L C -1.970 174.921 176.870 0.035 0.000 1.014 99 L CA -0.698 54.170 54.840 0.048 0.000 0.820 99 L CB 3.470 45.528 42.059 -0.002 0.000 1.352 99 L HN 0.058 8.314 8.230 0.044 0.000 0.421 100 L N -1.401 119.852 121.223 0.050 0.000 2.388 100 L HA 0.911 5.498 4.340 0.017 -0.237 0.264 100 L C -1.779 175.118 176.870 0.045 0.000 0.998 100 L CA -1.519 53.344 54.840 0.040 0.000 0.817 100 L CB 4.807 46.897 42.059 0.052 0.000 1.338 100 L HN 0.413 8.688 8.230 0.075 0.000 0.414 101 L N 1.020 122.254 121.223 0.018 0.000 2.313 101 L HA 0.298 4.667 4.340 0.048 0.000 0.283 101 L C -2.342 174.549 176.870 0.035 0.000 1.013 101 L CA -0.564 54.285 54.840 0.016 0.000 0.816 101 L CB 3.386 45.415 42.059 -0.049 0.000 1.236 101 L HN 0.109 8.340 8.230 0.002 0.000 0.419 102 N N 5.595 124.347 118.700 0.086 0.000 2.443 102 N HA 0.514 5.535 4.740 0.048 -0.253 0.269 102 N C -1.487 174.094 175.510 0.118 0.000 0.985 102 N CA -1.972 51.129 53.050 0.085 0.000 0.921 102 N CB 3.261 41.808 38.487 0.100 0.000 1.195 102 N HN 1.008 9.364 8.380 0.127 0.100 0.492 103 D N 4.155 124.598 120.400 0.073 0.000 2.345 103 D HA 0.077 4.835 4.640 0.196 0.000 0.247 103 D C -0.587 175.760 176.300 0.079 0.000 1.108 103 D CA -0.247 53.812 54.000 0.097 0.000 0.894 103 D CB 0.516 41.325 40.800 0.015 0.000 1.203 103 D HN -0.166 8.221 8.370 0.029 0.000 0.430 104 I N -7.489 113.137 120.570 0.093 0.000 3.013 104 I HA 0.468 4.789 4.170 0.016 -0.142 0.321 104 I C -1.607 174.484 176.117 -0.043 0.000 1.497 104 I CA -0.972 60.349 61.300 0.036 0.000 0.862 104 I CB 0.180 38.222 38.000 0.070 0.000 1.654 104 I HN -0.284 8.022 8.210 0.160 0.000 0.609 105 S N 1.868 117.466 115.700 -0.169 0.000 2.617 105 S HA 0.536 4.808 4.470 -0.330 0.000 0.283 105 S C 0.809 175.311 174.600 -0.163 0.000 1.189 105 S CA -1.638 56.327 58.200 -0.392 0.000 1.036 105 S CB 2.243 64.715 63.200 -1.214 0.000 1.014 105 S HN -0.629 7.607 8.310 -0.124 0.000 0.522 106 T N 2.787 117.283 114.554 -0.097 0.000 2.867 106 T HA -0.173 4.172 4.350 -0.010 0.000 0.268 106 T C 1.003 175.721 174.700 0.031 0.000 1.057 106 T CA 3.264 65.358 62.100 -0.011 0.000 1.136 106 T CB -0.146 68.734 68.868 0.020 0.000 0.874 106 T HN 0.078 8.251 8.240 -0.111 0.000 0.466 107 N N -0.781 117.958 118.700 0.066 0.000 2.388 107 N HA 0.088 4.914 4.740 0.144 0.000 0.176 107 N C -1.206 174.477 175.510 0.288 0.000 1.062 107 N CA 0.150 53.305 53.050 0.174 0.000 0.895 107 N CB 1.434 40.053 38.487 0.220 0.000 1.018 107 N HN 0.078 8.453 8.380 0.022 0.018 0.456 108 G N -2.897 106.027 108.800 0.206 0.000 2.484 108 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.685 108 G HA3 -0.183 3.894 3.960 0.194 0.000 0.685 108 G C -2.193 172.967 174.900 0.434 0.000 1.294 108 G CA -0.530 44.687 45.100 0.194 0.000 0.879 108 G HN -0.528 7.683 8.290 0.033 0.098 0.646 109 T N 1.756 116.376 114.554 0.110 0.000 2.829 109 T HA 0.423 5.130 4.350 0.595 0.000 0.280 109 T C -1.524 173.184 174.700 0.012 0.000 0.999 109 T CA 0.232 62.485 62.100 0.255 0.000 0.983 109 T CB 2.270 71.206 68.868 0.113 0.000 0.968 109 T HN 0.293 8.434 8.240 -0.165 0.000 0.446 110 W N 3.476 124.751 121.300 -0.043 0.000 2.689 110 W HA 0.239 4.973 4.660 -0.046 -0.101 0.340 110 W C -1.617 174.834 176.519 -0.114 0.000 1.060 110 W CA -1.196 56.109 57.345 -0.066 0.000 1.218 110 W CB 4.298 33.725 29.460 -0.054 0.000 1.410 110 W HN 1.240 9.603 8.180 0.459 0.092 0.528 111 L N 1.819 123.079 121.223 0.062 0.000 2.342 111 L HA 0.551 5.054 4.340 -0.035 -0.184 0.276 111 L C -0.132 176.755 176.870 0.028 0.000 0.997 111 L CA -1.545 53.289 54.840 -0.009 0.000 0.838 111 L CB 1.927 43.944 42.059 -0.071 0.000 1.224 111 L HN 0.890 9.004 8.230 0.024 0.131 0.416 112 N N 8.386 127.094 118.700 0.015 0.000 2.708 112 N HA -0.410 4.329 4.740 -0.002 0.000 0.251 112 N C -0.115 175.429 175.510 0.057 0.000 1.017 112 N CA 1.506 54.564 53.050 0.013 0.000 0.742 112 N CB -1.231 37.248 38.487 -0.013 0.000 0.943 112 N HN 0.587 8.961 8.380 -0.011 0.000 0.539 113 G N -5.385 103.493 108.800 0.130 0.000 2.225 113 G HA2 -0.555 3.505 3.960 0.165 0.000 0.254 113 G HA3 -0.555 3.466 3.960 0.100 0.000 0.254 113 G C -1.037 174.055 174.900 0.321 0.000 0.988 113 G CA 0.093 45.304 45.100 0.184 0.000 0.625 113 G HN 0.320 8.693 8.290 0.152 0.009 0.527 114 Q N 2.041 121.964 119.800 0.204 0.000 2.340 114 Q HA 0.126 4.534 4.340 0.114 0.000 0.259 114 Q C -1.176 174.724 176.000 -0.165 0.000 0.964 114 Q CA -1.309 54.536 55.803 0.070 0.000 0.900 114 Q CB 1.859 30.595 28.738 -0.004 0.000 1.228 114 Q HN 0.186 8.321 8.270 0.138 0.218 0.449 115 K N 7.626 127.724 120.400 -0.503 0.000 2.368 115 K HA -0.018 3.459 4.320 -1.643 -0.144 0.282 115 K C -0.457 175.796 176.600 -0.578 0.000 1.035 115 K CA -0.200 55.380 56.287 -1.179 0.000 0.973 115 K CB 0.163 31.772 32.500 -1.485 0.000 0.957 115 K HN 0.428 8.550 8.250 -0.214 0.000 0.474 116 V N 3.058 122.670 119.914 -0.505 0.000 3.096 116 V HA 0.309 4.291 4.120 -0.231 0.000 0.319 116 V C -1.279 174.662 176.094 -0.254 0.000 1.082 116 V CA -2.641 59.488 62.300 -0.285 0.000 1.022 116 V CB 2.576 34.282 31.823 -0.195 0.000 1.103 116 V HN -0.044 7.783 8.190 -0.604 0.000 0.455 117 E N 1.095 121.198 120.200 -0.161 0.000 2.366 117 E HA -0.076 4.192 4.350 -0.136 0.000 0.266 117 E C -0.522 176.019 176.600 -0.099 0.000 1.015 117 E CA -0.104 56.223 56.400 -0.121 0.000 0.906 117 E CB 0.783 30.435 29.700 -0.081 0.000 0.979 117 E HN 0.114 8.392 8.360 -0.136 0.000 0.443 118 K N 4.943 125.288 120.400 -0.092 0.000 2.402 118 K HA -0.325 4.249 4.320 -0.060 -0.290 0.265 118 K C -0.030 176.552 176.600 -0.030 0.000 0.978 118 K CA 1.672 57.924 56.287 -0.058 0.000 0.913 118 K CB 0.282 32.752 32.500 -0.049 0.000 0.954 118 K HN 0.260 8.448 8.250 -0.103 0.000 0.511 119 N N -1.094 117.602 118.700 -0.007 0.000 2.666 119 N HA -0.405 4.506 4.740 0.026 -0.155 0.249 119 N C -1.208 174.304 175.510 0.003 0.000 1.063 119 N CA 1.788 54.843 53.050 0.009 0.000 0.750 119 N CB -1.722 36.770 38.487 0.007 0.000 0.992 119 N HN 0.365 8.611 8.380 -0.001 0.134 0.542 120 S N -0.773 114.923 115.700 -0.007 0.000 2.501 120 S HA 0.185 4.652 4.470 -0.006 0.000 0.301 120 S C -1.578 173.021 174.600 -0.003 0.000 1.096 120 S CA -0.958 57.236 58.200 -0.012 0.000 1.063 120 S CB 2.745 65.926 63.200 -0.032 0.000 1.042 120 S HN -0.044 8.514 8.310 -0.012 -0.255 0.494 121 N N 5.161 123.862 118.700 0.002 0.000 2.472 121 N HA 0.086 4.971 4.740 0.018 -0.133 0.277 121 N C -0.845 174.661 175.510 -0.006 0.000 1.081 121 N CA 0.560 53.615 53.050 0.009 0.000 0.973 121 N CB 1.097 39.595 38.487 0.018 0.000 1.105 121 N HN 0.263 8.643 8.380 0.000 0.000 0.470 122 Q N 1.319 121.114 119.800 -0.008 0.000 2.413 122 Q HA 0.255 4.581 4.340 -0.023 0.000 0.276 122 Q C -1.503 174.487 176.000 -0.016 0.000 1.099 122 Q CA -1.820 53.969 55.803 -0.022 0.000 0.814 122 Q CB 3.827 32.540 28.738 -0.041 0.000 1.379 122 Q HN -0.118 8.153 8.270 0.001 0.000 0.436 123 L N 2.111 123.323 121.223 -0.020 0.000 2.416 123 L HA 0.037 4.374 4.340 -0.005 0.000 0.272 123 L C 0.408 177.261 176.870 -0.028 0.000 1.161 123 L CA 0.435 55.265 54.840 -0.015 0.000 0.845 123 L CB 1.028 43.078 42.059 -0.015 0.000 1.119 123 L HN 0.277 8.493 8.230 -0.024 0.000 0.464 124 L N 6.680 127.889 121.223 -0.023 0.000 2.483 124 L HA 0.005 4.312 4.340 -0.055 0.000 0.275 124 L C -1.250 175.590 176.870 -0.050 0.000 1.220 124 L CA 1.147 55.962 54.840 -0.041 0.000 0.833 124 L CB 1.077 43.116 42.059 -0.034 0.000 1.102 124 L HN -0.305 7.919 8.230 -0.009 0.000 0.490 125 S N 2.870 118.526 115.700 -0.072 0.000 2.568 125 S HA 0.134 4.566 4.470 -0.064 0.000 0.293 125 S C -1.260 173.277 174.600 -0.106 0.000 1.089 125 S CA -1.239 56.913 58.200 -0.079 0.000 0.945 125 S CB 2.220 65.370 63.200 -0.083 0.000 1.077 125 S HN -0.002 8.257 8.310 -0.085 0.000 0.485 126 Q N 3.338 123.073 119.800 -0.108 0.000 2.297 126 Q HA -0.066 4.181 4.340 -0.155 0.000 0.267 126 Q C 0.904 176.775 176.000 -0.214 0.000 1.006 126 Q CA 1.246 56.959 55.803 -0.150 0.000 0.896 126 Q CB 0.325 28.991 28.738 -0.121 0.000 1.186 126 Q HN 0.490 8.707 8.270 -0.088 0.000 0.392 127 G N 4.644 113.245 108.800 -0.332 0.000 2.233 127 G HA2 -0.406 3.381 3.960 -0.591 0.000 0.270 127 G HA3 -0.406 3.290 3.960 -0.440 0.000 0.270 127 G C -0.631 174.122 174.900 -0.244 0.000 1.011 127 G CA 0.445 45.295 45.100 -0.417 0.000 0.762 127 G HN 0.505 8.585 8.290 -0.350 0.000 0.511 128 D N -0.616 119.669 120.400 -0.192 0.000 2.383 128 D HA -0.258 4.305 4.640 -0.130 0.000 0.233 128 D C -1.438 174.772 176.300 -0.149 0.000 1.233 128 D CA 1.428 55.338 54.000 -0.150 0.000 0.881 128 D CB 1.404 42.121 40.800 -0.140 0.000 1.212 128 D HN -0.762 7.448 8.370 -0.194 0.044 0.467 129 E N -0.563 119.556 120.200 -0.135 0.000 2.290 129 E HA 0.731 5.145 4.350 -0.157 -0.159 0.274 129 E C -1.274 175.232 176.600 -0.156 0.000 0.889 129 E CA -1.130 55.187 56.400 -0.138 0.000 0.760 129 E CB 3.446 33.087 29.700 -0.097 0.000 1.206 129 E HN 0.016 8.303 8.360 -0.121 0.000 0.419 130 I N 6.247 126.679 120.570 -0.230 0.000 2.406 130 I HA 0.670 4.937 4.170 -0.168 -0.198 0.290 130 I C -0.586 175.398 176.117 -0.221 0.000 0.999 130 I CA -1.309 59.830 61.300 -0.269 0.000 1.124 130 I CB 2.450 40.132 38.000 -0.529 0.000 1.289 130 I HN 1.123 9.064 8.210 -0.257 0.115 0.441 131 T N 9.643 124.156 114.554 -0.068 0.000 2.867 131 T HA 0.565 4.996 4.350 -0.114 -0.149 0.282 131 T C -1.195 173.513 174.700 0.013 0.000 1.000 131 T CA -0.235 61.837 62.100 -0.046 0.000 1.042 131 T CB 1.427 70.284 68.868 -0.020 0.000 0.973 131 T HN 0.908 9.017 8.240 0.026 0.147 0.465 132 V N -1.369 118.479 119.914 -0.110 0.000 3.114 132 V HA 0.510 4.733 4.120 0.172 0.000 0.308 132 V C -0.752 175.250 176.094 -0.154 0.000 1.168 132 V CA -3.194 59.034 62.300 -0.121 0.000 1.015 132 V CB 3.502 34.956 31.823 -0.615 0.000 1.050 132 V HN 0.964 8.946 8.190 -0.148 0.119 0.433 133 G N 0.694 109.476 108.800 -0.029 0.000 2.248 133 G HA2 -0.451 3.559 3.960 0.083 0.000 0.252 133 G HA3 -0.451 3.585 3.960 -0.055 -0.109 0.252 133 G C -0.875 173.929 174.900 -0.161 0.000 1.085 133 G CA 0.547 45.629 45.100 -0.031 0.000 0.845 133 G HN 0.455 8.857 8.290 0.187 0.000 0.494 134 V N -0.932 118.787 119.914 -0.324 0.000 2.607 134 V HA -0.113 3.738 4.120 -0.449 0.000 0.289 134 V C 0.841 176.784 176.094 -0.253 0.000 1.053 134 V CA 1.117 63.100 62.300 -0.528 0.000 0.996 134 V CB 0.064 31.058 31.823 -1.383 0.000 0.995 134 V HN -0.239 7.787 8.190 -0.273 0.000 0.476 135 G N 5.862 114.544 108.800 -0.196 0.000 3.768 135 G HA2 -0.124 3.796 3.960 -0.067 0.000 0.214 135 G HA3 -0.124 3.805 3.960 -0.053 0.000 0.214 135 G C -1.295 173.560 174.900 -0.074 0.000 1.058 135 G CA 0.227 45.274 45.100 -0.089 0.000 0.890 135 G HN 0.378 8.525 8.290 -0.237 0.000 0.393 136 V N 2.425 122.289 119.914 -0.084 0.000 2.483 136 V HA 0.241 4.328 4.120 -0.056 0.000 0.297 136 V C -0.173 175.871 176.094 -0.083 0.000 1.027 136 V CA -2.261 60.000 62.300 -0.066 0.000 0.855 136 V CB 1.742 33.540 31.823 -0.043 0.000 0.995 136 V HN -0.414 7.715 8.190 -0.102 0.000 0.424 137 E N 8.522 128.677 120.200 -0.076 0.000 2.233 137 E HA -0.393 3.895 4.350 -0.103 0.000 0.199 137 E C 0.997 177.557 176.600 -0.068 0.000 1.004 137 E CA 3.164 59.517 56.400 -0.079 0.000 0.819 137 E CB 0.030 29.695 29.700 -0.060 0.000 0.738 137 E HN 0.683 9.005 8.360 -0.064 0.000 0.478 138 S N -3.862 111.806 115.700 -0.054 0.000 2.605 138 S HA -0.004 4.440 4.470 -0.043 0.000 0.217 138 S C -0.520 174.054 174.600 -0.044 0.000 0.958 138 S CA 0.757 58.931 58.200 -0.043 0.000 0.919 138 S CB 0.011 63.193 63.200 -0.031 0.000 0.780 138 S HN -0.205 8.035 8.310 -0.050 0.040 0.507 139 D N 0.618 120.984 120.400 -0.057 0.000 2.673 139 D HA 0.277 4.894 4.640 -0.040 0.000 0.278 139 D C -1.930 174.325 176.300 -0.075 0.000 1.393 139 D CA -0.164 53.805 54.000 -0.052 0.000 0.805 139 D CB 0.861 41.638 40.800 -0.038 0.000 1.110 139 D HN 0.318 8.445 8.370 -0.070 0.201 0.476 140 I N -0.746 119.766 120.570 -0.097 0.000 2.412 140 I HA 0.418 4.790 4.170 -0.142 -0.287 0.296 140 I C -0.947 175.111 176.117 -0.099 0.000 0.987 140 I CA -0.762 60.459 61.300 -0.131 0.000 1.180 140 I CB 2.281 40.168 38.000 -0.188 0.000 1.340 140 I HN -0.749 7.408 8.210 -0.087 0.000 0.455 141 L N 6.543 127.703 121.223 -0.104 0.000 2.385 141 L HA 0.426 4.733 4.340 -0.056 0.000 0.273 141 L C -2.233 174.584 176.870 -0.089 0.000 0.990 141 L CA -1.223 53.573 54.840 -0.073 0.000 0.821 141 L CB 4.553 46.585 42.059 -0.045 0.000 1.279 141 L HN 1.223 9.255 8.230 -0.129 0.121 0.412 142 S N 3.071 118.730 115.700 -0.067 0.000 2.578 142 S HA 0.595 5.138 4.470 -0.111 -0.139 0.301 142 S C -1.557 173.002 174.600 -0.068 0.000 1.091 142 S CA -1.766 56.385 58.200 -0.081 0.000 1.032 142 S CB 1.787 64.947 63.200 -0.066 0.000 1.064 142 S HN -0.139 8.143 8.310 -0.047 0.000 0.508 143 L N 2.913 124.065 121.223 -0.120 0.000 2.431 143 L HA 0.346 4.755 4.340 -0.042 -0.094 0.266 143 L C -1.905 174.885 176.870 -0.133 0.000 0.978 143 L CA -0.990 53.780 54.840 -0.116 0.000 0.822 143 L CB 4.417 46.360 42.059 -0.193 0.000 1.310 143 L HN 0.744 8.775 8.230 -0.156 0.105 0.409 144 V N 2.403 122.275 119.914 -0.071 0.000 2.513 144 V HA 0.482 4.674 4.120 -0.105 -0.135 0.299 144 V C -1.115 174.948 176.094 -0.052 0.000 1.035 144 V CA -1.240 61.023 62.300 -0.062 0.000 0.889 144 V CB 2.515 34.340 31.823 0.002 0.000 0.988 144 V HN 1.221 9.271 8.190 -0.026 0.125 0.440 145 I N 5.214 125.722 120.570 -0.103 0.000 2.354 145 I HA 0.545 4.876 4.170 -0.057 -0.195 0.292 145 I C -1.543 174.526 176.117 -0.080 0.000 0.989 145 I CA -1.273 59.971 61.300 -0.093 0.000 1.188 145 I CB 1.982 39.886 38.000 -0.160 0.000 1.342 145 I HN 1.102 9.105 8.210 -0.137 0.125 0.457 146 F N 8.179 128.076 119.950 -0.088 0.000 2.361 146 F HA 0.353 4.847 4.527 -0.056 0.000 0.364 146 F C -1.258 174.494 175.800 -0.079 0.000 1.117 146 F CA -1.312 56.649 58.000 -0.065 0.000 1.071 146 F CB 2.272 41.246 39.000 -0.042 0.000 1.188 146 F HN 1.191 9.447 8.300 0.146 0.132 0.464 147 I N 6.351 126.935 120.570 0.023 0.000 2.441 147 I HA -0.113 4.040 4.170 -0.028 0.000 0.287 147 I C -0.669 175.510 176.117 0.103 0.000 1.049 147 I CA -0.138 61.171 61.300 0.014 0.000 1.381 147 I CB 0.539 38.518 38.000 -0.035 0.000 1.409 147 I HN 0.282 8.412 8.210 -0.133 0.000 0.523 148 N N 7.775 126.521 118.700 0.077 0.000 2.420 148 N HA -0.114 4.711 4.740 0.141 0.000 0.262 148 N C 0.325 175.928 175.510 0.154 0.000 1.144 148 N CA 0.748 53.873 53.050 0.125 0.000 0.952 148 N CB 0.753 39.310 38.487 0.117 0.000 1.081 148 N HN -0.305 8.075 8.380 -0.000 0.000 0.480 149 D N 5.952 126.431 120.400 0.132 0.000 2.144 149 D HA -0.336 4.365 4.640 0.102 0.000 0.199 149 D C 1.438 177.806 176.300 0.113 0.000 0.984 149 D CA 3.716 57.782 54.000 0.109 0.000 0.834 149 D CB 0.267 41.118 40.800 0.086 0.000 0.955 149 D HN 0.440 8.890 8.370 0.134 0.000 0.465 150 K N -0.653 119.818 120.400 0.119 0.000 2.032 150 K HA -0.295 4.066 4.320 0.068 0.000 0.209 150 K C 1.886 178.558 176.600 0.121 0.000 1.048 150 K CA 3.088 59.436 56.287 0.102 0.000 0.927 150 K CB -0.450 32.109 32.500 0.098 0.000 0.712 150 K HN -0.059 8.250 8.250 0.120 0.013 0.441 151 F N -1.035 118.935 119.950 0.035 0.000 2.126 151 F HA -0.385 4.165 4.527 0.038 0.000 0.299 151 F C 1.803 177.622 175.800 0.032 0.000 1.096 151 F CA 3.717 61.739 58.000 0.037 0.000 1.255 151 F CB -0.081 38.943 39.000 0.041 0.000 0.997 151 F HN -0.038 8.451 8.300 0.315 0.000 0.479 152 K N -1.337 119.200 120.400 0.229 0.000 2.097 152 K HA -0.445 3.971 4.320 0.160 0.000 0.206 152 K C 2.613 179.228 176.600 0.026 0.000 1.049 152 K CA 3.512 59.876 56.287 0.128 0.000 0.933 152 K CB -0.396 32.175 32.500 0.117 0.000 0.717 152 K HN -0.579 7.757 8.250 0.269 0.076 0.442 153 Q N -0.338 119.473 119.800 0.018 0.000 2.046 153 Q HA -0.289 4.051 4.340 -0.000 0.000 0.200 153 Q C 2.285 178.255 176.000 -0.049 0.000 0.975 153 Q CA 3.387 59.185 55.803 -0.007 0.000 0.836 153 Q CB 0.070 28.812 28.738 0.007 0.000 0.896 153 Q HN -0.400 7.792 8.270 0.049 0.107 0.428 154 C N -0.146 119.096 119.300 -0.097 0.000 2.429 154 C HA -0.331 4.072 4.460 -0.095 0.000 0.277 154 C C 2.153 177.036 174.990 -0.178 0.000 1.262 154 C CA 4.127 63.057 59.018 -0.146 0.000 1.733 154 C CB -0.116 27.498 27.740 -0.210 0.000 2.010 154 C HN 0.118 8.295 8.230 -0.088 0.000 0.483 155 L N -1.371 119.705 121.223 -0.245 0.000 2.083 155 L HA -0.292 3.921 4.340 -0.212 0.000 0.209 155 L C 1.534 178.356 176.870 -0.079 0.000 1.083 155 L CA 2.681 57.409 54.840 -0.188 0.000 0.752 155 L CB -0.933 41.034 42.059 -0.153 0.000 0.899 155 L HN 0.176 8.230 8.230 -0.292 0.000 0.433 156 E N -2.891 117.277 120.200 -0.053 0.000 2.085 156 E HA -0.357 3.985 4.350 -0.014 0.000 0.194 156 E C 1.567 178.150 176.600 -0.028 0.000 0.994 156 E CA 2.282 58.667 56.400 -0.025 0.000 0.801 156 E CB 0.177 29.868 29.700 -0.014 0.000 0.743 156 E HN -0.613 7.604 8.360 -0.059 0.107 0.453 157 Q N -4.375 115.402 119.800 -0.039 0.000 2.354 157 Q HA -0.147 4.180 4.340 -0.023 0.000 0.203 157 Q C 0.304 176.282 176.000 -0.038 0.000 0.933 157 Q CA 1.412 57.196 55.803 -0.033 0.000 0.901 157 Q CB 0.747 29.466 28.738 -0.032 0.000 1.007 157 Q HN -0.406 7.752 8.270 -0.050 0.082 0.495 158 N N -1.915 116.751 118.700 -0.057 0.000 2.209 158 N HA -0.552 4.169 4.740 -0.084 -0.031 0.153 158 N C -0.255 175.229 175.510 -0.042 0.000 0.326 158 N CA 2.350 55.366 53.050 -0.057 0.000 1.500 158 N CB -1.702 36.763 38.487 -0.037 0.000 1.300 158 N HN 0.400 8.506 8.380 -0.074 0.230 0.409 159 K N 4.927 125.311 120.400 -0.027 0.000 2.281 159 K HA 0.123 4.430 4.320 -0.021 0.000 0.272 159 K C -0.547 176.043 176.600 -0.016 0.000 1.048 159 K CA -1.083 55.192 56.287 -0.019 0.000 0.898 159 K CB 0.369 32.862 32.500 -0.012 0.000 1.128 159 K HN -0.214 8.023 8.250 -0.023 0.000 0.460 160 V N 3.984 123.888 119.914 -0.016 0.000 2.585 160 V HA 0.020 4.132 4.120 -0.014 0.000 0.296 160 V C 0.580 176.668 176.094 -0.009 0.000 1.035 160 V CA 0.051 62.343 62.300 -0.013 0.000 1.084 160 V CB 0.403 32.219 31.823 -0.012 0.000 0.953 160 V HN 0.181 8.360 8.190 -0.018 0.000 0.483 161 D N 4.492 124.888 120.400 -0.007 0.000 2.149 161 D HA -0.243 4.394 4.640 -0.005 0.000 0.198 161 D C -0.092 176.206 176.300 -0.004 0.000 0.990 161 D CA 1.177 55.173 54.000 -0.005 0.000 0.839 161 D CB 0.161 40.959 40.800 -0.004 0.000 0.948 161 D HN 0.177 8.543 8.370 -0.008 0.000 0.460 162 R N -1.662 118.835 120.500 -0.004 0.000 1.933 162 R HA -0.218 4.120 4.340 -0.003 0.000 0.367 162 R C -1.123 175.175 176.300 -0.002 0.000 1.206 162 R CA -0.079 56.020 56.100 -0.003 0.000 1.060 162 R CB -0.550 29.748 30.300 -0.003 0.000 3.102 162 R HN -0.188 8.069 8.270 -0.005 0.010 0.490 163 I N 2.508 123.077 120.570 -0.002 0.000 2.406 163 I HA 0.001 4.170 4.170 -0.001 0.000 0.293 163 I C 0.584 176.701 176.117 -0.001 0.000 1.101 163 I CA -1.136 60.164 61.300 -0.001 0.000 1.334 163 I CB -1.329 36.671 38.000 -0.001 0.000 1.421 163 I HN 0.200 8.409 8.210 -0.002 0.000 0.513 164 R N 0.000 120.500 120.500 -0.001 0.000 2.786 164 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 164 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 164 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 164 R HN 0.000 8.270 8.270 -0.001 0.000 0.535