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 1j4p_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 4.355 4.320 0.059 0.000 0.244 14 A C 0.000 177.636 177.584 0.087 0.000 1.274 14 A CA 0.000 52.064 52.037 0.044 0.000 0.836 14 A CB 0.000 19.006 19.000 0.010 0.000 0.831 15 T N -1.445 113.144 114.554 0.058 0.000 2.803 15 T HA -0.385 4.050 4.350 0.142 0.000 0.269 15 T C 1.771 176.557 174.700 0.145 0.000 1.052 15 T CA 2.521 64.683 62.100 0.104 0.000 1.136 15 T CB -0.185 68.716 68.868 0.054 0.000 0.864 15 T HN 0.061 8.316 8.240 0.024 0.000 0.467 16 Q N 1.194 121.050 119.800 0.094 0.000 2.061 16 Q HA -0.285 4.099 4.340 0.073 0.000 0.204 16 Q C 2.627 178.679 176.000 0.086 0.000 0.984 16 Q CA 3.782 59.631 55.803 0.076 0.000 0.846 16 Q CB -0.405 28.360 28.738 0.046 0.000 0.902 16 Q HN 0.338 8.631 8.270 0.071 0.019 0.421 17 R N -1.002 119.557 120.500 0.099 0.000 2.073 17 R HA -0.239 4.131 4.340 0.050 0.000 0.229 17 R C 2.275 178.653 176.300 0.131 0.000 1.120 17 R CA 2.753 58.908 56.100 0.091 0.000 0.967 17 R CB -0.306 30.046 30.300 0.087 0.000 0.862 17 R HN -0.677 7.653 8.270 0.099 0.000 0.436 18 F N 1.511 121.482 119.950 0.036 0.000 2.161 18 F HA -0.272 4.283 4.527 0.048 0.000 0.300 18 F C 2.088 177.937 175.800 0.081 0.000 1.089 18 F CA 3.702 61.731 58.000 0.049 0.000 1.282 18 F CB -0.043 38.979 39.000 0.038 0.000 1.010 18 F HN 0.508 8.995 8.300 0.311 0.000 0.485 19 L N -1.526 119.824 121.223 0.213 0.000 2.042 19 L HA -0.377 4.086 4.340 0.206 0.000 0.210 19 L C 1.326 178.303 176.870 0.178 0.000 1.076 19 L CA 4.075 59.025 54.840 0.183 0.000 0.749 19 L CB -0.305 41.851 42.059 0.162 0.000 0.893 19 L HN 0.050 8.312 8.230 0.244 0.115 0.432 20 I N -4.880 115.724 120.570 0.058 0.000 2.233 20 I HA -0.365 3.676 4.170 -0.215 0.000 0.243 20 I C 2.492 178.618 176.117 0.014 0.000 1.093 20 I CA 2.757 64.023 61.300 -0.057 0.000 1.380 20 I CB -0.505 37.437 38.000 -0.096 0.000 1.067 20 I HN -1.053 7.106 8.210 0.056 0.085 0.413 21 E N 1.592 121.776 120.200 -0.026 0.000 2.153 21 E HA -0.400 3.928 4.350 -0.036 0.000 0.194 21 E C 1.848 178.379 176.600 -0.114 0.000 0.988 21 E CA 3.190 59.545 56.400 -0.076 0.000 0.811 21 E CB -0.336 29.291 29.700 -0.122 0.000 0.746 21 E HN 0.617 8.848 8.360 -0.023 0.115 0.466 22 K N -2.229 118.063 120.400 -0.180 0.000 2.218 22 K HA -0.308 3.748 4.320 -0.439 0.000 0.205 22 K C 1.573 178.129 176.600 -0.073 0.000 1.046 22 K CA 2.784 58.928 56.287 -0.238 0.000 0.933 22 K CB -0.202 32.179 32.500 -0.198 0.000 0.728 22 K HN 0.214 8.236 8.250 -0.165 0.129 0.454 23 F N -4.274 115.592 119.950 -0.139 0.000 2.128 23 F HA -0.238 4.239 4.527 -0.083 0.000 0.295 23 F C 1.430 177.176 175.800 -0.090 0.000 1.100 23 F CA 2.707 60.651 58.000 -0.093 0.000 1.260 23 F CB 0.092 39.051 39.000 -0.068 0.000 1.009 23 F HN -0.563 7.886 8.300 0.507 0.155 0.476 24 S N -3.207 112.560 115.700 0.112 0.000 2.388 24 S HA -0.158 4.333 4.470 0.035 0.000 0.223 24 S C 0.506 175.096 174.600 -0.016 0.000 1.034 24 S CA 1.620 59.839 58.200 0.031 0.000 0.963 24 S CB 0.344 63.555 63.200 0.018 0.000 0.827 24 S HN -0.620 7.770 8.310 0.133 0.000 0.481 25 Q N 1.733 121.504 119.800 -0.049 0.000 0.466 25 Q HA -0.256 4.059 4.340 -0.043 0.000 0.925 25 Q C -0.053 175.916 176.000 -0.051 0.000 0.841 25 Q CA 0.408 56.172 55.803 -0.065 0.000 0.887 25 Q CB -0.604 28.056 28.738 -0.130 0.000 1.040 25 Q HN -0.106 8.021 8.270 -0.058 0.108 0.121 26 E N 1.328 121.494 120.200 -0.055 0.000 2.415 26 E HA -0.158 4.178 4.350 -0.023 0.000 0.260 26 E C -0.417 176.154 176.600 -0.047 0.000 1.016 26 E CA 0.503 56.882 56.400 -0.036 0.000 0.924 26 E CB -0.775 28.913 29.700 -0.019 0.000 0.961 26 E HN 0.105 8.423 8.360 -0.071 0.000 0.459 27 Q N 4.841 124.618 119.800 -0.038 0.000 2.364 27 Q HA -0.098 4.205 4.340 -0.063 0.000 0.267 27 Q C -0.281 175.693 176.000 -0.044 0.000 0.999 27 Q CA 0.098 55.872 55.803 -0.048 0.000 0.886 27 Q CB 0.615 29.330 28.738 -0.040 0.000 1.243 27 Q HN 0.087 8.341 8.270 -0.027 0.000 0.415 28 I N 3.605 124.138 120.570 -0.062 0.000 2.529 28 I HA -0.083 4.066 4.170 -0.034 0.000 0.284 28 I C 0.086 176.188 176.117 -0.025 0.000 1.082 28 I CA -0.443 60.828 61.300 -0.048 0.000 1.406 28 I CB -0.777 37.180 38.000 -0.071 0.000 1.405 28 I HN 0.385 8.546 8.210 -0.083 0.000 0.548 29 G N 6.052 114.856 108.800 0.006 0.000 3.715 29 G HA2 -0.015 3.970 3.960 0.042 0.000 0.228 29 G HA3 -0.015 3.976 3.960 0.051 0.000 0.228 29 G C -0.131 174.818 174.900 0.081 0.000 1.825 29 G CA -0.198 44.930 45.100 0.046 0.000 1.134 29 G HN 0.192 8.486 8.290 0.006 0.000 0.556 30 E N 0.455 120.694 120.200 0.064 0.000 2.118 30 E HA -0.254 4.133 4.350 0.063 0.000 0.195 30 E C -1.305 175.367 176.600 0.121 0.000 0.992 30 E CA 1.979 58.423 56.400 0.074 0.000 0.804 30 E CB 0.057 29.790 29.700 0.055 0.000 0.741 30 E HN 0.142 8.527 8.360 0.042 0.000 0.458 31 N N -4.447 114.346 118.700 0.156 0.000 2.425 31 N HA 0.071 5.042 4.740 0.386 0.000 0.237 31 N C -2.267 173.350 175.510 0.179 0.000 1.406 31 N CA -0.204 53.000 53.050 0.257 0.000 1.198 31 N CB 0.744 39.352 38.487 0.202 0.000 1.331 31 N HN -0.259 8.178 8.380 0.116 0.013 0.550 32 I N -1.199 119.424 120.570 0.089 0.000 2.441 32 I HA -0.012 4.208 4.170 -0.080 -0.098 0.287 32 I C -0.260 175.590 176.117 -0.446 0.000 1.049 32 I CA -0.468 60.776 61.300 -0.094 0.000 1.381 32 I CB -0.591 37.382 38.000 -0.045 0.000 1.409 32 I HN -0.295 7.998 8.210 0.139 0.000 0.523 33 V N 3.887 123.440 119.914 -0.602 0.000 2.391 33 V HA -0.078 3.024 4.120 -1.697 0.000 0.237 33 V C -0.288 175.531 176.094 -0.459 0.000 1.046 33 V CA 2.320 64.092 62.300 -0.880 0.000 1.053 33 V CB 1.034 32.483 31.823 -0.622 0.000 0.704 33 V HN 0.353 8.198 8.190 -0.379 0.117 0.475 34 C N -4.870 114.192 119.300 -0.397 0.000 2.985 34 C HA 0.358 4.846 4.460 -0.141 -0.113 0.314 34 C C -2.313 172.563 174.990 -0.190 0.000 1.215 34 C CA -1.572 57.300 59.018 -0.244 0.000 1.414 34 C CB 4.136 31.724 27.740 -0.252 0.000 1.842 34 C HN -0.660 7.272 8.230 -0.498 0.000 0.477 35 R N 2.859 123.328 120.500 -0.051 0.000 2.387 35 R HA 0.407 4.741 4.340 -0.011 0.000 0.314 35 R C -1.752 174.585 176.300 0.062 0.000 0.958 35 R CA -1.824 54.285 56.100 0.015 0.000 0.846 35 R CB 2.820 33.146 30.300 0.043 0.000 1.147 35 R HN 1.159 9.307 8.270 0.009 0.127 0.447 36 V N 7.408 127.372 119.914 0.084 0.000 2.406 36 V HA 0.365 4.614 4.120 -0.017 -0.139 0.272 36 V C -1.393 174.796 176.094 0.159 0.000 1.043 36 V CA 0.187 62.520 62.300 0.055 0.000 0.915 36 V CB 0.553 32.317 31.823 -0.098 0.000 0.988 36 V HN -0.129 8.137 8.190 0.127 0.000 0.466 37 I N 6.329 126.962 120.570 0.105 0.000 2.439 37 I HA 0.380 4.654 4.170 0.173 0.000 0.285 37 I C -1.330 174.835 176.117 0.081 0.000 1.021 37 I CA -1.530 59.848 61.300 0.129 0.000 1.091 37 I CB 3.324 41.411 38.000 0.145 0.000 1.242 37 I HN 1.276 9.392 8.210 0.041 0.118 0.439 38 C N 9.082 128.449 119.300 0.111 0.000 2.464 38 C HA 0.151 4.632 4.460 0.035 0.000 0.370 38 C C 0.725 175.740 174.990 0.042 0.000 1.267 38 C CA -0.248 58.813 59.018 0.071 0.000 1.781 38 C CB 0.994 28.799 27.740 0.108 0.000 2.431 38 C HN 0.898 9.222 8.230 0.157 0.000 0.556 39 T N 6.613 121.172 114.554 0.008 0.000 3.035 39 T HA -0.108 4.253 4.350 0.017 0.000 0.259 39 T C 0.844 175.543 174.700 -0.001 0.000 1.078 39 T CA 2.290 64.391 62.100 0.002 0.000 1.132 39 T CB -0.126 68.729 68.868 -0.021 0.000 0.900 39 T HN 0.569 8.802 8.240 -0.012 0.000 0.480 40 T N -1.535 113.014 114.554 -0.007 0.000 3.160 40 T HA 0.000 4.341 4.350 -0.015 0.000 0.257 40 T C 0.696 175.397 174.700 0.001 0.000 1.147 40 T CA 0.038 62.131 62.100 -0.011 0.000 1.064 40 T CB 0.036 68.889 68.868 -0.025 0.000 0.949 40 T HN -0.538 7.696 8.240 -0.010 0.000 0.526 41 G N 2.525 111.335 108.800 0.016 0.000 2.438 41 G HA2 -0.294 3.686 3.960 0.033 0.000 0.272 41 G HA3 -0.294 3.676 3.960 0.017 0.000 0.272 41 G C -1.137 173.776 174.900 0.021 0.000 0.991 41 G CA 0.293 45.406 45.100 0.022 0.000 1.348 41 G HN -0.218 8.007 8.290 0.021 0.077 0.483 42 Q N -0.300 119.520 119.800 0.033 0.000 2.451 42 Q HA 0.106 4.456 4.340 0.017 0.000 0.216 42 Q C -0.428 175.599 176.000 0.043 0.000 0.746 42 Q CA 0.174 55.995 55.803 0.030 0.000 0.940 42 Q CB 2.999 31.752 28.738 0.025 0.000 1.311 42 Q HN -0.041 8.258 8.270 0.048 0.000 0.481 43 I N 0.961 121.580 120.570 0.083 0.000 2.493 43 I HA 0.302 4.502 4.170 0.051 0.000 0.298 43 I C -2.553 173.626 176.117 0.103 0.000 0.998 43 I CA -3.232 58.132 61.300 0.106 0.000 1.137 43 I CB 0.929 39.075 38.000 0.244 0.000 1.310 43 I HN -0.863 7.404 8.210 0.094 0.000 0.445 44 P HA 0.173 4.624 4.420 0.052 0.000 0.276 44 P C -0.232 177.110 177.300 0.070 0.000 1.230 44 P CA -0.589 62.532 63.100 0.035 0.000 0.776 44 P CB 0.580 32.273 31.700 -0.011 0.000 0.888 45 I N 1.949 122.581 120.570 0.104 0.000 2.872 45 I HA -0.179 4.293 4.170 0.251 -0.151 0.291 45 I C 0.389 176.578 176.117 0.120 0.000 1.216 45 I CA 1.440 62.833 61.300 0.154 0.000 1.424 45 I CB 0.362 38.428 38.000 0.110 0.000 1.351 45 I HN 0.205 8.465 8.210 0.083 0.000 0.592 46 R N 5.210 125.841 120.500 0.217 0.000 2.799 46 R HA 0.278 4.661 4.340 0.071 0.000 0.270 46 R C -2.333 174.066 176.300 0.164 0.000 1.010 46 R CA -1.343 54.857 56.100 0.167 0.000 0.916 46 R CB 4.729 35.128 30.300 0.164 0.000 1.228 46 R HN 0.000 8.460 8.270 0.317 0.000 0.469 47 D N 0.912 121.369 120.400 0.096 0.000 2.425 47 D HA 0.264 4.919 4.640 0.025 0.000 0.240 47 D C -0.898 175.421 176.300 0.030 0.000 1.080 47 D CA -0.318 53.707 54.000 0.041 0.000 0.836 47 D CB 1.198 42.007 40.800 0.015 0.000 1.125 47 D HN 0.101 8.520 8.370 0.081 0.000 0.525 48 L N 3.698 124.857 121.223 -0.107 0.000 2.312 48 L HA 0.263 4.646 4.340 0.071 0.000 0.281 48 L C -0.786 176.012 176.870 -0.119 0.000 1.070 48 L CA -0.237 54.433 54.840 -0.283 0.000 0.805 48 L CB 0.476 41.834 42.059 -1.168 0.000 1.174 48 L HN 0.421 8.568 8.230 -0.138 0.000 0.434 49 S N 0.820 116.722 115.700 0.337 0.000 2.579 49 S HA 0.245 4.843 4.470 -0.011 -0.135 0.272 49 S C -2.106 172.756 174.600 0.436 0.000 1.141 49 S CA -0.978 57.366 58.200 0.239 0.000 0.843 49 S CB 3.366 66.648 63.200 0.137 0.000 1.122 49 S HN 0.098 8.857 8.310 0.748 0.000 0.468 50 A N -0.549 122.409 122.820 0.230 0.000 2.486 50 A HA 0.175 4.602 4.320 0.178 0.000 0.300 50 A C -2.662 175.084 177.584 0.270 0.000 1.048 50 A CA -0.950 51.231 52.037 0.239 0.000 0.696 50 A CB 2.993 22.166 19.000 0.289 0.000 1.278 50 A HN 0.289 8.485 8.150 0.077 0.000 0.405 51 D N 1.565 122.078 120.400 0.189 0.000 2.383 51 D HA 0.048 4.798 4.640 0.184 0.000 0.252 51 D C 0.702 177.112 176.300 0.182 0.000 1.166 51 D CA 0.965 55.066 54.000 0.168 0.000 0.879 51 D CB 0.641 41.497 40.800 0.093 0.000 1.164 51 D HN 0.106 8.555 8.370 0.132 0.000 0.462 52 I N 5.593 126.259 120.570 0.160 0.000 2.226 52 I HA -0.481 3.740 4.170 0.085 0.000 0.245 52 I C 1.365 177.506 176.117 0.041 0.000 1.100 52 I CA 4.135 65.476 61.300 0.068 0.000 1.374 52 I CB 0.122 38.103 38.000 -0.033 0.000 1.057 52 I HN -0.239 8.229 8.210 0.162 -0.161 0.413 53 S N -0.258 115.466 115.700 0.040 0.000 2.382 53 S HA -0.306 4.172 4.470 0.014 0.000 0.228 53 S C 1.913 176.532 174.600 0.031 0.000 1.027 53 S CA 4.126 62.341 58.200 0.026 0.000 0.991 53 S CB -0.827 62.387 63.200 0.024 0.000 0.823 53 S HN 0.311 8.651 8.310 0.049 0.000 0.469 54 Q N 0.512 120.339 119.800 0.045 0.000 2.119 54 Q HA -0.161 4.196 4.340 0.028 0.000 0.201 54 Q C 2.715 178.744 176.000 0.048 0.000 0.972 54 Q CA 2.791 58.619 55.803 0.041 0.000 0.847 54 Q CB -0.264 28.499 28.738 0.042 0.000 0.903 54 Q HN 0.297 8.591 8.270 0.057 0.011 0.433 55 V N 0.655 120.612 119.914 0.073 0.000 2.379 55 V HA -0.375 3.792 4.120 0.078 0.000 0.245 55 V C 1.950 178.073 176.094 0.048 0.000 1.044 55 V CA 3.886 66.235 62.300 0.081 0.000 1.036 55 V CB -0.128 31.778 31.823 0.138 0.000 0.664 55 V HN -0.251 7.909 8.190 0.088 0.083 0.453 56 L N -3.783 117.458 121.223 0.029 0.000 2.109 56 L HA -0.266 4.079 4.340 0.009 0.000 0.207 56 L C 1.326 178.204 176.870 0.013 0.000 1.086 56 L CA 2.322 57.169 54.840 0.011 0.000 0.760 56 L CB 0.178 42.234 42.059 -0.006 0.000 0.910 56 L HN 0.305 8.435 8.230 0.032 0.119 0.437 57 K N -2.953 117.457 120.400 0.016 0.000 2.137 57 K HA -0.138 4.188 4.320 0.009 0.000 0.202 57 K C 0.522 177.130 176.600 0.014 0.000 1.052 57 K CA 1.195 57.490 56.287 0.013 0.000 0.961 57 K CB 1.041 33.548 32.500 0.012 0.000 0.741 57 K HN -0.317 7.835 8.250 0.020 0.110 0.452 58 E N -0.112 120.100 120.200 0.020 0.000 1.993 58 E HA 0.058 4.417 4.350 0.014 0.000 0.271 58 E C -1.189 175.426 176.600 0.024 0.000 1.008 58 E CA -1.025 55.387 56.400 0.019 0.000 0.814 58 E CB 0.268 29.980 29.700 0.019 0.000 1.098 58 E HN -0.244 8.012 8.360 0.025 0.119 0.407 59 K N 4.753 125.164 120.400 0.020 0.000 2.778 59 K HA 0.275 4.611 4.320 0.028 0.000 0.238 59 K C -0.535 176.076 176.600 0.020 0.000 1.233 59 K CA -0.680 55.619 56.287 0.022 0.000 1.195 59 K CB -0.861 31.649 32.500 0.017 0.000 1.743 59 K HN 0.223 8.483 8.250 0.015 0.000 0.418 60 R N 1.653 122.166 120.500 0.022 0.000 2.917 60 R HA 0.137 4.486 4.340 0.016 0.000 0.220 60 R C 1.205 177.519 176.300 0.023 0.000 1.485 60 R CA -0.892 55.219 56.100 0.018 0.000 1.037 60 R CB 1.023 31.331 30.300 0.014 0.000 1.929 60 R HN -0.533 7.698 8.270 0.025 0.055 0.526 61 S N -0.977 114.735 115.700 0.020 0.000 2.353 61 S HA -0.218 4.266 4.470 0.024 0.000 0.222 61 S C -0.109 174.510 174.600 0.032 0.000 1.035 61 S CA 2.772 60.986 58.200 0.023 0.000 1.025 61 S CB 0.282 63.493 63.200 0.018 0.000 0.902 61 S HN -0.036 8.284 8.310 0.016 0.000 0.440 62 I N -5.603 114.986 120.570 0.031 0.000 2.994 62 I HA -0.024 4.179 4.170 0.055 0.000 0.306 62 I C -1.852 174.285 176.117 0.033 0.000 1.195 62 I CA -0.651 60.673 61.300 0.041 0.000 1.001 62 I CB 2.202 40.226 38.000 0.040 0.000 1.244 62 I HN -0.650 7.574 8.210 0.023 0.000 0.437 63 K N 3.721 124.149 120.400 0.047 0.000 2.253 63 K HA 0.262 4.595 4.320 0.022 0.000 0.225 63 K C 0.156 176.747 176.600 -0.016 0.000 1.037 63 K CA 0.244 56.551 56.287 0.033 0.000 0.928 63 K CB 1.639 34.185 32.500 0.076 0.000 1.057 63 K HN 0.249 8.542 8.250 0.070 0.000 0.462 64 K N -0.124 120.258 120.400 -0.029 0.000 2.378 64 K HA 0.208 4.399 4.320 -0.216 0.000 0.252 64 K C -2.167 174.289 176.600 -0.240 0.000 0.931 64 K CA -0.854 55.304 56.287 -0.215 0.000 0.794 64 K CB 2.589 34.877 32.500 -0.353 0.000 1.181 64 K HN -0.394 7.886 8.250 0.051 0.000 0.425 65 V N 3.296 123.012 119.914 -0.330 0.000 2.656 65 V HA 0.652 5.074 4.120 0.214 -0.174 0.307 65 V C -0.560 175.403 176.094 -0.219 0.000 1.051 65 V CA -2.674 59.577 62.300 -0.082 0.000 0.893 65 V CB 2.669 34.514 31.823 0.036 0.000 0.999 65 V HN 0.237 8.211 8.190 -0.361 0.000 0.426 66 W N 5.601 126.953 121.300 0.088 0.000 2.469 66 W HA 0.165 4.915 4.660 -0.115 -0.159 0.320 66 W C -1.067 175.464 176.519 0.020 0.000 1.086 66 W CA -1.554 55.780 57.345 -0.018 0.000 1.211 66 W CB 3.601 33.033 29.460 -0.047 0.000 1.298 66 W HN 1.176 9.768 8.180 0.893 0.123 0.525 67 T N 3.582 118.121 114.554 -0.024 0.000 2.779 67 T HA 0.514 5.105 4.350 0.216 -0.112 0.280 67 T C -1.370 173.198 174.700 -0.220 0.000 0.987 67 T CA -0.892 61.215 62.100 0.012 0.000 0.966 67 T CB 0.757 69.618 68.868 -0.011 0.000 0.933 67 T HN 0.745 9.282 8.240 -0.143 -0.383 0.442 68 F N 3.684 123.427 119.950 -0.345 0.000 2.522 68 F HA 0.279 4.860 4.527 -0.121 -0.127 0.324 68 F C -0.250 175.350 175.800 -0.332 0.000 1.077 68 F CA -2.325 55.359 58.000 -0.526 0.000 0.944 68 F CB 3.126 41.106 39.000 -1.700 0.000 1.175 68 F HN 1.209 9.495 8.300 0.178 0.121 0.468 69 G N -0.562 108.312 108.800 0.123 0.000 2.327 69 G HA2 0.045 4.171 3.960 0.276 0.000 0.291 69 G HA3 0.045 4.350 3.960 0.179 -0.237 0.291 69 G C -1.405 173.617 174.900 0.204 0.000 1.290 69 G CA 0.727 45.947 45.100 0.201 0.000 0.857 69 G HN 0.120 8.532 8.290 0.204 0.000 0.520 70 R N -0.847 119.759 120.500 0.177 0.000 2.313 70 R HA -0.138 4.242 4.340 0.068 0.000 0.199 70 R C -0.225 176.197 176.300 0.202 0.000 0.958 70 R CA 0.235 56.414 56.100 0.130 0.000 1.047 70 R CB 0.482 30.839 30.300 0.096 0.000 0.955 70 R HN -0.151 8.231 8.270 0.186 0.000 0.481 71 N N 0.189 119.012 118.700 0.204 0.000 2.488 71 N HA 0.162 5.048 4.740 0.148 -0.057 0.274 71 N C -1.352 174.237 175.510 0.131 0.000 1.111 71 N CA -1.926 51.218 53.050 0.156 0.000 0.974 71 N CB 1.886 40.418 38.487 0.074 0.000 1.089 71 N HN -0.284 8.037 8.380 0.175 0.164 0.465 72 P HA 0.008 3.541 4.420 -1.478 0.000 0.230 72 P C -1.282 175.835 177.300 -0.305 0.000 1.158 72 P CA 1.221 63.997 63.100 -0.540 0.000 0.769 72 P CB 0.125 31.619 31.700 -0.344 0.000 0.807 73 A N -3.045 119.691 122.820 -0.139 0.000 1.903 73 A HA -0.028 4.220 4.320 -0.121 0.000 0.213 73 A C 0.109 177.634 177.584 -0.099 0.000 1.185 73 A CA 0.290 52.263 52.037 -0.106 0.000 0.628 73 A CB -0.438 18.524 19.000 -0.065 0.000 0.830 73 A HN -0.239 7.960 8.150 -0.082 -0.099 0.446 74 C N -1.041 118.221 119.300 -0.064 0.000 2.431 74 C HA -0.292 4.127 4.460 -0.070 0.000 0.397 74 C C 0.695 175.623 174.990 -0.104 0.000 1.436 74 C CA 1.990 60.971 59.018 -0.062 0.000 1.596 74 C CB 0.399 28.141 27.740 0.003 0.000 2.550 74 C HN -0.502 7.762 8.230 -0.036 -0.055 0.596 75 D N 2.413 122.718 120.400 -0.158 0.000 2.311 75 D HA -0.277 4.298 4.640 -0.107 0.000 0.212 75 D C -0.756 175.467 176.300 -0.128 0.000 0.972 75 D CA 2.911 56.822 54.000 -0.148 0.000 0.887 75 D CB 0.408 41.123 40.800 -0.141 0.000 0.915 75 D HN 0.026 8.295 8.370 -0.169 0.000 0.497 76 Y N -1.290 118.802 120.300 -0.347 0.000 2.338 76 Y HA 0.130 4.623 4.550 -0.095 0.000 0.333 76 Y C -2.470 173.455 175.900 0.042 0.000 0.968 76 Y CA -1.187 56.803 58.100 -0.183 0.000 1.123 76 Y CB 3.025 41.326 38.460 -0.265 0.000 1.165 76 Y HN -0.510 7.609 8.280 -0.165 0.062 0.452 77 H N 9.365 128.313 119.070 -0.204 0.000 2.690 77 H HA 0.326 5.007 4.556 -0.009 -0.130 0.289 77 H C -0.853 174.446 175.328 -0.048 0.000 1.089 77 H CA -1.248 54.747 56.048 -0.088 0.000 1.299 77 H CB 0.883 30.581 29.762 -0.105 0.000 1.405 77 H HN 0.315 8.449 8.280 -0.244 0.000 0.463 78 L N 5.035 126.261 121.223 0.007 0.000 2.777 78 L HA -0.033 4.361 4.340 0.089 0.000 0.195 78 L C 0.319 177.095 176.870 -0.157 0.000 1.190 78 L CA -0.063 54.790 54.840 0.022 0.000 0.933 78 L CB 0.241 42.385 42.059 0.142 0.000 1.758 78 L HN -0.185 8.099 8.230 0.090 0.000 0.515 79 G N -1.581 107.178 108.800 -0.067 0.000 2.648 79 G HA2 -0.049 3.835 3.960 -0.126 0.000 0.217 79 G HA3 -0.049 3.885 3.960 -0.043 0.000 0.217 79 G C -1.110 173.732 174.900 -0.097 0.000 1.386 79 G CA 0.446 45.492 45.100 -0.090 0.000 0.920 79 G HN 0.354 8.645 8.290 0.003 0.000 0.540 80 N N -3.158 115.519 118.700 -0.038 0.000 3.771 80 N HA -0.035 4.697 4.740 -0.013 0.000 0.143 80 N C -2.228 173.286 175.510 0.006 0.000 1.391 80 N CA -0.491 52.549 53.050 -0.018 0.000 1.233 80 N CB -0.412 38.062 38.487 -0.022 0.000 1.721 80 N HN -0.181 8.187 8.380 -0.019 0.000 0.698 81 I N 0.566 121.150 120.570 0.024 0.000 2.355 81 I HA 0.163 4.343 4.170 0.017 0.000 0.288 81 I C 0.520 176.666 176.117 0.050 0.000 0.999 81 I CA -1.109 60.208 61.300 0.028 0.000 1.163 81 I CB 1.402 39.414 38.000 0.021 0.000 1.316 81 I HN -0.117 8.112 8.210 0.033 0.000 0.454 82 S N 8.315 124.039 115.700 0.040 0.000 2.402 82 S HA -0.326 4.177 4.470 0.055 0.000 0.233 82 S C 0.727 175.368 174.600 0.069 0.000 1.030 82 S CA 3.429 61.659 58.200 0.050 0.000 1.003 82 S CB 0.273 63.493 63.200 0.034 0.000 0.813 82 S HN 0.613 8.939 8.310 0.028 0.000 0.477 83 R N -1.454 119.083 120.500 0.062 0.000 2.241 83 R HA -0.151 4.235 4.340 0.078 0.000 0.224 83 R C -0.444 175.956 176.300 0.168 0.000 1.101 83 R CA 0.634 56.783 56.100 0.082 0.000 0.995 83 R CB -0.359 29.963 30.300 0.036 0.000 0.870 83 R HN 0.106 8.379 8.270 0.042 0.023 0.463 84 L N -2.552 118.782 121.223 0.184 0.000 2.331 84 L HA 0.226 4.955 4.340 0.648 0.000 0.275 84 L C -0.931 176.114 176.870 0.291 0.000 1.022 84 L CA -1.160 53.901 54.840 0.367 0.000 0.812 84 L CB 2.402 44.603 42.059 0.237 0.000 1.257 84 L HN -0.177 7.931 8.230 0.125 0.197 0.435 85 S N -0.369 115.525 115.700 0.324 0.000 2.672 85 S HA 0.134 4.680 4.470 0.127 0.000 0.276 85 S C 1.213 175.911 174.600 0.163 0.000 1.207 85 S CA -1.371 56.924 58.200 0.158 0.000 1.002 85 S CB 2.471 65.707 63.200 0.059 0.000 0.998 85 S HN -0.466 8.152 8.310 0.514 0.000 0.542 86 N N 0.985 119.751 118.700 0.110 0.000 2.049 86 N HA -0.392 4.465 4.740 0.114 -0.048 0.198 86 N C 0.111 175.689 175.510 0.114 0.000 1.030 86 N CA 3.640 56.752 53.050 0.103 0.000 0.870 86 N CB 0.039 38.567 38.487 0.069 0.000 1.045 86 N HN 0.588 9.020 8.380 0.087 0.000 0.434 87 K N -3.891 116.566 120.400 0.096 0.000 2.499 87 K HA 0.360 4.787 4.320 0.091 -0.053 0.215 87 K C -0.689 175.983 176.600 0.120 0.000 1.041 87 K CA -1.594 54.747 56.287 0.090 0.000 1.031 87 K CB -0.819 31.713 32.500 0.054 0.000 1.479 87 K HN -0.360 7.941 8.250 0.079 -0.003 0.518 88 H N 3.902 123.050 119.070 0.130 0.000 2.321 88 H HA -0.143 4.535 4.556 0.204 0.000 0.300 88 H C -0.155 175.373 175.328 0.334 0.000 1.087 88 H CA 3.719 59.915 56.048 0.246 0.000 1.319 88 H CB 1.203 31.191 29.762 0.375 0.000 1.379 88 H HN -0.071 8.380 8.280 0.285 0.000 0.501 89 F N -8.957 111.175 119.950 0.303 0.000 2.643 89 F HA 0.470 5.179 4.527 0.124 -0.108 0.314 89 F C -3.042 172.933 175.800 0.291 0.000 1.096 89 F CA -2.412 55.705 58.000 0.194 0.000 0.953 89 F CB 2.350 41.407 39.000 0.094 0.000 1.345 89 F HN -0.205 8.013 8.300 0.044 0.108 0.468 90 Q N -0.212 119.788 119.800 0.334 0.000 2.359 90 Q HA 0.961 5.805 4.340 0.546 -0.177 0.274 90 Q C -2.013 174.203 176.000 0.359 0.000 1.074 90 Q CA -1.722 54.301 55.803 0.367 0.000 0.810 90 Q CB 5.365 34.240 28.738 0.229 0.000 1.342 90 Q HN 1.126 9.482 8.270 0.334 0.114 0.427 91 I N 3.014 123.900 120.570 0.526 0.000 2.433 91 I HA 0.325 4.728 4.170 0.246 -0.085 0.292 91 I C -1.558 174.838 176.117 0.464 0.000 1.001 91 I CA -1.122 60.421 61.300 0.405 0.000 1.119 91 I CB 2.249 40.455 38.000 0.343 0.000 1.289 91 I HN 1.085 9.636 8.210 0.783 0.129 0.438 92 L N 2.815 124.217 121.223 0.298 0.000 2.334 92 L HA 0.754 5.396 4.340 0.309 -0.117 0.273 92 L C -2.247 174.781 176.870 0.264 0.000 1.013 92 L CA -1.701 53.299 54.840 0.267 0.000 0.816 92 L CB 2.477 44.629 42.059 0.156 0.000 1.278 92 L HN 0.506 8.865 8.230 0.215 0.000 0.431 93 L N 1.148 122.543 121.223 0.286 0.000 2.381 93 L HA 0.479 4.942 4.340 0.205 0.000 0.274 93 L C -1.560 175.417 176.870 0.179 0.000 0.988 93 L CA -1.255 53.737 54.840 0.253 0.000 0.824 93 L CB 3.444 45.720 42.059 0.362 0.000 1.263 93 L HN 0.259 8.646 8.230 0.262 0.000 0.410 94 G N 2.359 111.251 108.800 0.152 0.000 2.600 94 G HA2 -0.004 4.034 3.960 0.129 0.000 0.103 94 G HA3 -0.004 4.015 3.960 0.098 0.000 0.103 94 G C -0.935 174.022 174.900 0.096 0.000 1.090 94 G CA 1.025 46.196 45.100 0.118 0.000 1.090 94 G HN -0.378 8.003 8.290 0.152 0.000 0.500 95 E N -0.250 119.992 120.200 0.071 0.000 4.072 95 E HA -0.425 3.952 4.350 0.045 0.000 0.199 95 E C -0.041 176.590 176.600 0.051 0.000 1.247 95 E CA 3.004 59.437 56.400 0.055 0.000 2.229 95 E CB -0.804 28.929 29.700 0.055 0.000 1.859 95 E HN 0.027 8.426 8.360 0.065 0.000 0.321 96 D N -3.214 117.221 120.400 0.059 0.000 2.573 96 D HA 0.114 4.780 4.640 0.042 0.000 0.118 96 D C -0.463 175.872 176.300 0.059 0.000 1.480 96 D CA 0.823 54.852 54.000 0.048 0.000 1.470 96 D CB 2.417 43.238 40.800 0.035 0.000 2.083 96 D HN 0.156 8.542 8.370 0.070 0.026 0.220 97 G N -1.549 107.289 108.800 0.063 0.000 4.658 97 G HA2 0.120 4.135 3.960 0.091 0.000 0.279 97 G HA3 0.120 4.108 3.960 0.048 0.000 0.279 97 G C -1.202 173.759 174.900 0.102 0.000 0.997 97 G CA -0.280 44.865 45.100 0.075 0.000 0.765 97 G HN -0.195 8.129 8.290 0.057 0.000 0.442 98 N N -0.712 118.050 118.700 0.103 0.000 3.091 98 N HA 0.394 5.193 4.740 0.099 0.000 0.329 98 N C -1.744 173.829 175.510 0.105 0.000 1.430 98 N CA -1.143 51.963 53.050 0.094 0.000 0.755 98 N CB 3.204 41.728 38.487 0.061 0.000 1.626 98 N HN -0.716 7.722 8.380 0.098 0.000 0.614 99 L N -1.559 119.709 121.223 0.075 0.000 2.350 99 L HA 0.271 4.669 4.340 0.097 0.000 0.260 99 L C -1.724 175.177 176.870 0.052 0.000 1.015 99 L CA -0.389 54.492 54.840 0.068 0.000 0.821 99 L CB 3.742 45.821 42.059 0.033 0.000 1.370 99 L HN 0.123 8.387 8.230 0.058 0.000 0.416 100 L N -0.344 120.919 121.223 0.065 0.000 2.388 100 L HA 0.912 5.511 4.340 0.030 -0.241 0.264 100 L C -1.765 175.139 176.870 0.057 0.000 0.998 100 L CA -1.272 53.599 54.840 0.052 0.000 0.817 100 L CB 4.730 46.826 42.059 0.062 0.000 1.338 100 L HN 0.436 8.721 8.230 0.092 0.000 0.414 101 L N 1.710 122.950 121.223 0.028 0.000 2.305 101 L HA 0.243 4.616 4.340 0.055 0.000 0.284 101 L C -1.967 174.928 176.870 0.042 0.000 1.013 101 L CA -0.340 54.515 54.840 0.025 0.000 0.819 101 L CB 2.679 44.715 42.059 -0.039 0.000 1.227 101 L HN 0.419 8.656 8.230 0.012 0.000 0.417 102 N N 4.635 123.389 118.700 0.091 0.000 2.443 102 N HA 0.541 5.584 4.740 0.051 -0.273 0.269 102 N C -1.485 174.097 175.510 0.120 0.000 0.985 102 N CA -1.985 51.117 53.050 0.088 0.000 0.921 102 N CB 3.323 41.870 38.487 0.100 0.000 1.195 102 N HN 1.022 9.382 8.380 0.132 0.099 0.492 103 D N 4.153 124.599 120.400 0.076 0.000 2.345 103 D HA 0.085 4.846 4.640 0.201 0.000 0.247 103 D C -0.625 175.721 176.300 0.077 0.000 1.108 103 D CA -0.281 53.779 54.000 0.100 0.000 0.894 103 D CB 0.482 41.294 40.800 0.020 0.000 1.203 103 D HN -0.187 8.202 8.370 0.032 0.000 0.430 104 I N -6.996 113.628 120.570 0.090 0.000 3.064 104 I HA 0.452 4.777 4.170 0.014 -0.147 0.323 104 I C -1.427 174.663 176.117 -0.045 0.000 1.501 104 I CA -1.168 60.152 61.300 0.033 0.000 0.890 104 I CB 0.378 38.418 38.000 0.066 0.000 1.602 104 I HN -0.249 8.057 8.210 0.160 0.000 0.586 105 S N 2.190 117.786 115.700 -0.172 0.000 2.654 105 S HA 0.418 4.679 4.470 -0.349 0.000 0.283 105 S C 0.532 175.030 174.600 -0.170 0.000 1.180 105 S CA -1.404 56.555 58.200 -0.401 0.000 1.021 105 S CB 2.223 64.713 63.200 -1.183 0.000 1.018 105 S HN -0.730 7.504 8.310 -0.126 0.000 0.532 106 T N 1.992 116.482 114.554 -0.108 0.000 2.821 106 T HA -0.121 4.220 4.350 -0.015 0.000 0.267 106 T C 0.985 175.697 174.700 0.020 0.000 1.046 106 T CA 3.307 65.397 62.100 -0.018 0.000 1.139 106 T CB -0.024 68.853 68.868 0.015 0.000 0.871 106 T HN 0.543 8.707 8.240 -0.128 0.000 0.454 107 N N -1.471 117.262 118.700 0.056 0.000 2.388 107 N HA 0.058 4.871 4.740 0.123 0.000 0.176 107 N C -0.804 174.856 175.510 0.250 0.000 1.062 107 N CA -0.116 53.026 53.050 0.153 0.000 0.895 107 N CB 0.834 39.436 38.487 0.192 0.000 1.018 107 N HN 0.089 8.482 8.380 0.021 0.000 0.456 108 G N -1.693 107.220 108.800 0.189 0.000 2.428 108 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.681 108 G HA3 -0.186 3.869 3.960 0.157 0.000 0.681 108 G C -1.986 173.178 174.900 0.440 0.000 1.340 108 G CA -0.437 44.771 45.100 0.180 0.000 0.915 108 G HN -0.762 7.547 8.290 0.032 0.000 0.645 109 T N 1.846 116.484 114.554 0.139 0.000 2.829 109 T HA 0.390 5.123 4.350 0.638 0.000 0.280 109 T C -1.507 173.222 174.700 0.049 0.000 0.999 109 T CA 0.347 62.622 62.100 0.293 0.000 0.983 109 T CB 2.314 71.270 68.868 0.147 0.000 0.968 109 T HN 0.297 8.456 8.240 -0.134 0.000 0.446 110 W N 3.483 124.755 121.300 -0.046 0.000 2.627 110 W HA 0.221 4.947 4.660 -0.050 -0.096 0.339 110 W C -1.542 174.904 176.519 -0.122 0.000 1.058 110 W CA -1.132 56.170 57.345 -0.072 0.000 1.223 110 W CB 4.166 33.587 29.460 -0.064 0.000 1.389 110 W HN 1.272 9.645 8.180 0.483 0.097 0.541 111 L N 1.917 123.169 121.223 0.049 0.000 2.342 111 L HA 0.553 5.047 4.340 -0.048 -0.184 0.276 111 L C -0.180 176.699 176.870 0.015 0.000 0.997 111 L CA -1.527 53.300 54.840 -0.021 0.000 0.838 111 L CB 1.889 43.901 42.059 -0.078 0.000 1.224 111 L HN 0.860 8.966 8.230 0.005 0.127 0.416 112 N N 8.456 127.156 118.700 0.001 0.000 2.708 112 N HA -0.431 4.298 4.740 -0.018 0.000 0.251 112 N C -0.012 175.525 175.510 0.046 0.000 1.017 112 N CA 1.421 54.471 53.050 -0.001 0.000 0.742 112 N CB -1.666 36.806 38.487 -0.026 0.000 0.943 112 N HN 0.655 9.019 8.380 -0.027 0.000 0.539 113 G N -5.231 103.642 108.800 0.121 0.000 2.225 113 G HA2 -0.569 3.490 3.960 0.166 0.000 0.254 113 G HA3 -0.569 3.447 3.960 0.094 0.000 0.254 113 G C -1.089 173.998 174.900 0.310 0.000 0.988 113 G CA 0.145 45.352 45.100 0.179 0.000 0.625 113 G HN 0.208 8.575 8.290 0.142 0.008 0.527 114 Q N 2.057 121.969 119.800 0.187 0.000 2.340 114 Q HA 0.129 4.528 4.340 0.098 0.000 0.259 114 Q C -1.199 174.691 176.000 -0.184 0.000 0.964 114 Q CA -1.317 54.519 55.803 0.054 0.000 0.900 114 Q CB 1.840 30.570 28.738 -0.013 0.000 1.228 114 Q HN 0.145 8.272 8.270 0.123 0.216 0.449 115 K N 7.885 127.974 120.400 -0.519 0.000 2.379 115 K HA -0.069 3.373 4.320 -1.685 -0.133 0.284 115 K C -0.640 175.605 176.600 -0.591 0.000 1.044 115 K CA 0.060 55.627 56.287 -1.200 0.000 0.974 115 K CB 0.069 31.674 32.500 -1.491 0.000 0.962 115 K HN 0.438 8.551 8.250 -0.229 0.000 0.474 116 V N 1.751 121.358 119.914 -0.512 0.000 3.096 116 V HA 0.315 4.294 4.120 -0.234 0.000 0.319 116 V C -1.329 174.611 176.094 -0.257 0.000 1.082 116 V CA -2.512 59.615 62.300 -0.288 0.000 1.022 116 V CB 2.464 34.169 31.823 -0.195 0.000 1.103 116 V HN -0.194 7.633 8.190 -0.606 0.000 0.455 117 E N 1.325 121.427 120.200 -0.163 0.000 2.366 117 E HA -0.066 4.201 4.350 -0.138 0.000 0.266 117 E C -0.662 175.878 176.600 -0.100 0.000 1.015 117 E CA -0.006 56.320 56.400 -0.123 0.000 0.906 117 E CB 0.794 30.445 29.700 -0.082 0.000 0.979 117 E HN 0.112 8.390 8.360 -0.137 0.000 0.443 118 K N 4.895 125.239 120.400 -0.093 0.000 2.402 118 K HA -0.324 4.260 4.320 -0.060 -0.300 0.265 118 K C -0.047 176.534 176.600 -0.031 0.000 0.978 118 K CA 1.685 57.937 56.287 -0.059 0.000 0.913 118 K CB 0.302 32.772 32.500 -0.050 0.000 0.954 118 K HN 0.244 8.432 8.250 -0.103 0.000 0.511 119 N N -1.179 117.517 118.700 -0.008 0.000 2.666 119 N HA -0.423 4.480 4.740 0.024 -0.149 0.249 119 N C -1.238 174.274 175.510 0.003 0.000 1.063 119 N CA 1.775 54.830 53.050 0.007 0.000 0.750 119 N CB -1.952 36.538 38.487 0.005 0.000 0.992 119 N HN 0.374 8.620 8.380 -0.002 0.133 0.542 120 S N -0.859 114.837 115.700 -0.006 0.000 2.537 120 S HA 0.185 4.652 4.470 -0.006 0.000 0.301 120 S C -1.642 172.957 174.600 -0.001 0.000 1.092 120 S CA -1.515 56.678 58.200 -0.011 0.000 1.048 120 S CB 2.542 65.723 63.200 -0.032 0.000 1.053 120 S HN -0.084 8.477 8.310 -0.011 -0.258 0.501 121 N N 5.390 124.092 118.700 0.004 0.000 2.455 121 N HA 0.130 5.023 4.740 0.022 -0.140 0.280 121 N C -1.023 174.486 175.510 -0.001 0.000 1.055 121 N CA 0.444 53.501 53.050 0.012 0.000 0.961 121 N CB 1.318 39.818 38.487 0.022 0.000 1.121 121 N HN 0.339 8.720 8.380 0.002 0.000 0.476 122 Q N 1.779 121.577 119.800 -0.003 0.000 2.394 122 Q HA 0.377 4.707 4.340 -0.017 0.000 0.273 122 Q C -1.374 174.620 176.000 -0.009 0.000 1.089 122 Q CA -1.852 53.941 55.803 -0.016 0.000 0.812 122 Q CB 3.702 32.418 28.738 -0.036 0.000 1.353 122 Q HN -0.024 8.249 8.270 0.005 0.000 0.438 123 L N 3.496 124.712 121.223 -0.011 0.000 2.418 123 L HA 0.055 4.521 4.340 0.006 -0.123 0.274 123 L C 0.255 177.116 176.870 -0.016 0.000 1.135 123 L CA 0.276 55.112 54.840 -0.005 0.000 0.870 123 L CB 0.744 42.800 42.059 -0.004 0.000 1.154 123 L HN 0.318 8.539 8.230 -0.015 0.000 0.462 124 L N 8.155 129.371 121.223 -0.012 0.000 2.492 124 L HA -0.051 4.262 4.340 -0.045 0.000 0.280 124 L C -1.506 175.345 176.870 -0.031 0.000 1.240 124 L CA 1.378 56.201 54.840 -0.028 0.000 0.831 124 L CB 0.843 42.890 42.059 -0.021 0.000 1.100 124 L HN 0.061 8.293 8.230 0.002 0.000 0.505 125 S N 1.303 116.972 115.700 -0.051 0.000 2.568 125 S HA 0.127 4.576 4.470 -0.035 0.000 0.293 125 S C -1.125 173.436 174.600 -0.064 0.000 1.089 125 S CA -0.799 57.370 58.200 -0.053 0.000 0.945 125 S CB 1.700 64.861 63.200 -0.065 0.000 1.077 125 S HN -0.180 8.089 8.310 -0.067 0.000 0.485 126 Q N 3.233 123.000 119.800 -0.054 0.000 2.286 126 Q HA -0.063 4.255 4.340 -0.036 0.000 0.267 126 Q C 0.776 176.682 176.000 -0.156 0.000 1.028 126 Q CA 1.107 56.873 55.803 -0.062 0.000 0.901 126 Q CB 0.315 29.040 28.738 -0.022 0.000 1.183 126 Q HN 0.368 8.613 8.270 -0.042 0.000 0.392 127 G N 4.926 113.562 108.800 -0.273 0.000 2.203 127 G HA2 -0.435 3.217 3.960 -0.764 0.000 0.263 127 G HA3 -0.435 3.199 3.960 -0.544 0.000 0.263 127 G C -0.682 174.032 174.900 -0.310 0.000 1.012 127 G CA 0.430 45.233 45.100 -0.494 0.000 0.749 127 G HN 0.448 8.615 8.290 -0.205 0.000 0.512 128 D N -0.914 119.360 120.400 -0.211 0.000 2.341 128 D HA -0.248 4.304 4.640 -0.147 0.000 0.235 128 D C -1.486 174.702 176.300 -0.187 0.000 1.265 128 D CA 1.698 55.597 54.000 -0.168 0.000 0.888 128 D CB 1.452 42.169 40.800 -0.139 0.000 1.192 128 D HN -0.716 7.412 8.370 -0.184 0.132 0.462 129 E N -0.480 119.622 120.200 -0.163 0.000 2.308 129 E HA 0.709 5.091 4.350 -0.196 -0.150 0.275 129 E C -1.380 175.113 176.600 -0.177 0.000 0.890 129 E CA -1.206 55.091 56.400 -0.171 0.000 0.754 129 E CB 3.446 33.064 29.700 -0.137 0.000 1.207 129 E HN 0.057 8.333 8.360 -0.140 0.000 0.426 130 I N 6.765 127.185 120.570 -0.251 0.000 2.378 130 I HA 0.644 4.899 4.170 -0.184 -0.196 0.291 130 I C -0.390 175.582 176.117 -0.243 0.000 0.992 130 I CA -1.310 59.818 61.300 -0.287 0.000 1.154 130 I CB 2.210 39.881 38.000 -0.547 0.000 1.315 130 I HN 1.037 8.963 8.210 -0.282 0.115 0.448 131 T N 8.916 123.417 114.554 -0.088 0.000 2.867 131 T HA 0.673 5.098 4.350 -0.140 -0.159 0.282 131 T C -0.898 173.792 174.700 -0.017 0.000 1.000 131 T CA -0.430 61.629 62.100 -0.069 0.000 1.042 131 T CB 1.131 69.977 68.868 -0.036 0.000 0.973 131 T HN 0.893 8.992 8.240 0.010 0.147 0.465 132 V N -2.414 117.411 119.914 -0.148 0.000 3.114 132 V HA 0.482 4.669 4.120 0.112 0.000 0.308 132 V C -1.031 174.945 176.094 -0.197 0.000 1.168 132 V CA -3.399 58.793 62.300 -0.180 0.000 1.015 132 V CB 3.605 35.006 31.823 -0.704 0.000 1.050 132 V HN 0.974 8.936 8.190 -0.182 0.119 0.433 133 G N 0.455 109.213 108.800 -0.070 0.000 2.204 133 G HA2 -0.405 3.761 3.960 0.068 0.000 0.244 133 G HA3 -0.405 3.509 3.960 -0.076 0.000 0.244 133 G C -0.531 174.267 174.900 -0.171 0.000 1.062 133 G CA 0.233 45.302 45.100 -0.052 0.000 0.798 133 G HN 0.463 8.835 8.290 0.137 0.000 0.496 134 V N -0.481 119.224 119.914 -0.349 0.000 2.686 134 V HA -0.192 3.644 4.120 -0.472 0.000 0.295 134 V C -0.463 175.466 176.094 -0.275 0.000 1.055 134 V CA 1.661 63.629 62.300 -0.554 0.000 1.050 134 V CB -0.369 30.606 31.823 -1.413 0.000 0.984 134 V HN -0.090 7.905 8.190 -0.326 0.000 0.482 135 G N 5.445 114.117 108.800 -0.213 0.000 3.819 135 G HA2 0.022 3.935 3.960 -0.078 0.000 0.210 135 G HA3 0.022 3.942 3.960 -0.067 0.000 0.210 135 G C -1.596 173.253 174.900 -0.085 0.000 1.018 135 G CA -0.232 44.807 45.100 -0.102 0.000 0.882 135 G HN 0.036 8.174 8.290 -0.253 0.000 0.377 136 V N 1.851 121.709 119.914 -0.095 0.000 2.531 136 V HA 0.207 4.289 4.120 -0.063 0.000 0.301 136 V C 0.098 176.138 176.094 -0.091 0.000 1.034 136 V CA -1.586 60.670 62.300 -0.074 0.000 0.865 136 V CB 2.319 34.111 31.823 -0.051 0.000 0.995 136 V HN -0.408 7.714 8.190 -0.113 0.000 0.424 137 E N 7.807 127.959 120.200 -0.080 0.000 2.171 137 E HA -0.361 3.927 4.350 -0.104 0.000 0.197 137 E C 0.680 177.236 176.600 -0.074 0.000 0.997 137 E CA 3.069 59.420 56.400 -0.082 0.000 0.810 137 E CB 0.031 29.695 29.700 -0.061 0.000 0.738 137 E HN 0.719 9.039 8.360 -0.066 0.000 0.467 138 S N -3.589 112.075 115.700 -0.060 0.000 2.605 138 S HA 0.024 4.464 4.470 -0.050 0.000 0.217 138 S C -0.741 173.828 174.600 -0.052 0.000 0.958 138 S CA 1.228 59.398 58.200 -0.050 0.000 0.919 138 S CB -0.025 63.154 63.200 -0.036 0.000 0.780 138 S HN -0.123 8.125 8.310 -0.055 0.029 0.507 139 D N 0.896 121.256 120.400 -0.067 0.000 2.599 139 D HA 0.274 4.884 4.640 -0.050 0.000 0.249 139 D C -2.066 174.179 176.300 -0.091 0.000 1.313 139 D CA -0.161 53.800 54.000 -0.064 0.000 0.815 139 D CB 0.866 41.636 40.800 -0.051 0.000 1.077 139 D HN 0.253 8.365 8.370 -0.079 0.210 0.492 140 I N -1.199 119.303 120.570 -0.113 0.000 2.460 140 I HA 0.062 4.399 4.170 -0.169 -0.268 0.298 140 I C -1.009 175.036 176.117 -0.119 0.000 0.989 140 I CA -0.635 60.574 61.300 -0.152 0.000 1.173 140 I CB 1.951 39.827 38.000 -0.207 0.000 1.338 140 I HN -0.757 7.328 8.210 -0.101 0.064 0.456 141 L N 6.424 127.570 121.223 -0.128 0.000 2.362 141 L HA 0.447 4.740 4.340 -0.078 0.000 0.275 141 L C -2.128 174.671 176.870 -0.117 0.000 0.998 141 L CA -1.241 53.540 54.840 -0.099 0.000 0.820 141 L CB 3.986 46.000 42.059 -0.074 0.000 1.270 141 L HN 1.147 9.175 8.230 -0.156 0.108 0.415 142 S N 3.983 119.627 115.700 -0.095 0.000 2.578 142 S HA 0.528 5.045 4.470 -0.136 -0.129 0.301 142 S C -1.849 172.691 174.600 -0.101 0.000 1.091 142 S CA -1.065 57.069 58.200 -0.109 0.000 1.032 142 S CB 1.781 64.926 63.200 -0.092 0.000 1.064 142 S HN 0.353 8.619 8.310 -0.073 0.000 0.508 143 L N 1.657 122.789 121.223 -0.151 0.000 2.422 143 L HA 0.235 4.529 4.340 -0.078 0.000 0.264 143 L C -2.065 174.703 176.870 -0.171 0.000 0.984 143 L CA -0.786 53.964 54.840 -0.151 0.000 0.819 143 L CB 4.293 46.211 42.059 -0.235 0.000 1.330 143 L HN 0.621 8.641 8.230 -0.181 0.102 0.410 144 V N 1.829 121.669 119.914 -0.124 0.000 2.459 144 V HA 0.513 4.666 4.120 -0.178 -0.140 0.295 144 V C -1.197 174.814 176.094 -0.139 0.000 1.029 144 V CA -2.058 60.154 62.300 -0.147 0.000 0.874 144 V CB 1.818 33.563 31.823 -0.131 0.000 0.985 144 V HN 1.045 9.073 8.190 -0.074 0.117 0.438 145 I N 6.091 126.552 120.570 -0.181 0.000 2.354 145 I HA 0.322 4.581 4.170 -0.090 -0.143 0.292 145 I C -1.871 174.175 176.117 -0.119 0.000 0.989 145 I CA -1.058 60.160 61.300 -0.137 0.000 1.188 145 I CB 2.074 39.972 38.000 -0.171 0.000 1.342 145 I HN 1.110 9.068 8.210 -0.209 0.127 0.457 146 F N 7.553 127.456 119.950 -0.078 0.000 2.426 146 F HA 0.428 4.925 4.527 -0.050 0.000 0.348 146 F C -1.688 174.072 175.800 -0.067 0.000 1.124 146 F CA -1.993 55.972 58.000 -0.057 0.000 1.008 146 F CB 3.034 42.011 39.000 -0.038 0.000 1.139 146 F HN 1.233 9.482 8.300 0.123 0.125 0.452 147 I N 5.749 126.490 120.570 0.285 0.000 2.441 147 I HA -0.128 4.072 4.170 0.050 0.000 0.287 147 I C -0.795 175.399 176.117 0.128 0.000 1.049 147 I CA -0.105 61.275 61.300 0.134 0.000 1.381 147 I CB 0.558 38.616 38.000 0.096 0.000 1.409 147 I HN 0.366 8.768 8.210 0.320 0.000 0.523 148 N N 7.160 125.895 118.700 0.058 0.000 2.405 148 N HA -0.108 4.636 4.740 0.007 0.000 0.260 148 N C 0.046 175.623 175.510 0.112 0.000 1.152 148 N CA 0.611 53.694 53.050 0.056 0.000 0.948 148 N CB 0.821 39.339 38.487 0.051 0.000 1.111 148 N HN -0.307 8.080 8.380 0.012 0.000 0.485 149 D N 6.345 126.789 120.400 0.072 0.000 2.144 149 D HA -0.339 4.353 4.640 0.087 0.000 0.199 149 D C 1.457 177.805 176.300 0.079 0.000 0.984 149 D CA 3.477 57.521 54.000 0.073 0.000 0.834 149 D CB 0.237 41.063 40.800 0.043 0.000 0.955 149 D HN 0.370 8.759 8.370 0.031 0.000 0.465 150 K N -0.691 119.755 120.400 0.077 0.000 2.026 150 K HA -0.318 4.027 4.320 0.041 0.000 0.208 150 K C 1.858 178.518 176.600 0.101 0.000 1.048 150 K CA 3.307 59.637 56.287 0.072 0.000 0.929 150 K CB -0.255 32.284 32.500 0.065 0.000 0.713 150 K HN -0.003 8.273 8.250 0.062 0.011 0.439 151 F N -1.361 118.596 119.950 0.012 0.000 2.134 151 F HA -0.401 4.141 4.527 0.024 0.000 0.299 151 F C 1.764 177.579 175.800 0.024 0.000 1.097 151 F CA 3.594 61.607 58.000 0.022 0.000 1.264 151 F CB -0.049 38.968 39.000 0.028 0.000 1.001 151 F HN -0.189 8.281 8.300 0.285 0.000 0.479 152 K N -0.872 119.643 120.400 0.192 0.000 2.152 152 K HA -0.481 3.914 4.320 0.124 0.000 0.206 152 K C 2.384 178.986 176.600 0.003 0.000 1.048 152 K CA 3.571 59.919 56.287 0.101 0.000 0.933 152 K CB -0.370 32.196 32.500 0.110 0.000 0.721 152 K HN -0.357 8.040 8.250 0.246 0.000 0.447 153 Q N -0.019 119.778 119.800 -0.005 0.000 2.050 153 Q HA -0.305 4.027 4.340 -0.012 0.000 0.202 153 Q C 2.435 178.393 176.000 -0.069 0.000 0.980 153 Q CA 3.365 59.153 55.803 -0.025 0.000 0.840 153 Q CB -0.202 28.528 28.738 -0.013 0.000 0.898 153 Q HN -0.400 7.765 8.270 0.024 0.120 0.424 154 C N -0.882 118.339 119.300 -0.132 0.000 2.453 154 C HA -0.330 4.061 4.460 -0.116 0.000 0.277 154 C C 2.039 176.917 174.990 -0.187 0.000 1.262 154 C CA 4.248 63.161 59.018 -0.176 0.000 1.718 154 C CB -0.049 27.533 27.740 -0.264 0.000 2.031 154 C HN -0.598 7.546 8.230 -0.142 0.000 0.480 155 L N -1.464 119.609 121.223 -0.250 0.000 2.093 155 L HA -0.245 3.996 4.340 -0.165 0.000 0.208 155 L C 2.239 179.069 176.870 -0.067 0.000 1.085 155 L CA 2.704 57.446 54.840 -0.164 0.000 0.755 155 L CB -1.122 40.858 42.059 -0.131 0.000 0.904 155 L HN -0.135 7.899 8.230 -0.327 0.000 0.435 156 E N -1.239 118.933 120.200 -0.048 0.000 2.085 156 E HA -0.359 3.988 4.350 -0.005 0.000 0.194 156 E C 1.755 178.341 176.600 -0.022 0.000 0.994 156 E CA 2.392 58.780 56.400 -0.019 0.000 0.801 156 E CB 0.095 29.789 29.700 -0.010 0.000 0.743 156 E HN 0.241 8.437 8.360 -0.061 0.128 0.453 157 Q N -3.596 116.183 119.800 -0.035 0.000 2.137 157 Q HA -0.168 4.160 4.340 -0.020 0.000 0.198 157 Q C -0.249 175.734 176.000 -0.030 0.000 0.960 157 Q CA 1.047 56.832 55.803 -0.029 0.000 0.847 157 Q CB 0.816 29.535 28.738 -0.033 0.000 0.915 157 Q HN -0.665 7.567 8.270 -0.049 0.008 0.448 158 N N -4.868 113.807 118.700 -0.043 0.000 2.708 158 N HA -0.406 4.304 4.740 -0.051 0.000 0.251 158 N C -1.005 174.489 175.510 -0.026 0.000 1.017 158 N CA 1.004 54.032 53.050 -0.037 0.000 0.742 158 N CB -1.908 36.566 38.487 -0.021 0.000 0.943 158 N HN -0.304 7.962 8.380 -0.060 0.078 0.539 159 K N -1.265 119.118 120.400 -0.029 0.000 2.345 159 K HA 0.252 4.563 4.320 -0.016 0.000 0.255 159 K C -0.867 175.720 176.600 -0.022 0.000 0.934 159 K CA -1.955 54.320 56.287 -0.020 0.000 0.801 159 K CB 2.207 34.696 32.500 -0.017 0.000 1.137 159 K HN -0.197 8.017 8.250 -0.037 0.013 0.424 160 V N 4.991 124.896 119.914 -0.015 0.000 2.458 160 V HA -0.184 3.926 4.120 -0.017 0.000 0.287 160 V C -0.393 175.693 176.094 -0.012 0.000 1.009 160 V CA 0.573 62.865 62.300 -0.014 0.000 1.091 160 V CB 0.618 32.436 31.823 -0.008 0.000 0.960 160 V HN 0.266 8.448 8.190 -0.012 0.000 0.476 161 D N 9.202 129.594 120.400 -0.014 0.000 2.598 161 D HA -0.098 4.535 4.640 -0.012 0.000 0.231 161 D C -0.700 175.595 176.300 -0.007 0.000 1.127 161 D CA 0.842 54.835 54.000 -0.012 0.000 1.126 161 D CB -1.293 39.499 40.800 -0.013 0.000 1.124 161 D HN 0.356 8.716 8.370 -0.017 0.000 0.485 162 R N -0.131 120.365 120.500 -0.006 0.000 2.721 162 R HA 0.062 4.400 4.340 -0.003 0.000 0.296 162 R C -0.300 175.998 176.300 -0.003 0.000 1.174 162 R CA -0.818 55.280 56.100 -0.004 0.000 1.129 162 R CB 0.270 30.568 30.300 -0.003 0.000 1.316 162 R HN -0.192 8.028 8.270 -0.007 0.046 0.571 163 I N 0.304 120.872 120.570 -0.004 0.000 2.307 163 I HA 0.128 4.297 4.170 -0.002 0.000 0.289 163 I C -0.880 175.236 176.117 -0.002 0.000 1.021 163 I CA -0.942 60.356 61.300 -0.003 0.000 1.224 163 I CB 0.822 38.820 38.000 -0.004 0.000 1.376 163 I HN -0.395 7.713 8.210 -0.005 0.099 0.470 164 R N 0.000 120.499 120.500 -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 -0.001 0.000 0.921 164 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 164 R HN 0.000 8.269 8.270 -0.001 0.000 0.535