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 3d9o_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVKTFNSEL YSLXDXKPPI SKAKXTQITK AAIKAIKFYK HVVQSVEKFI DATA SEQUENCE QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN IISTFQNLYR DATA SEQUENCE CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDXAAAL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.556 176.600 -0.073 0.000 1.382 2 E CA 0.000 56.318 56.400 -0.137 0.000 0.976 2 E CB 0.000 29.629 29.700 -0.118 0.000 0.812 3 A N 1.611 124.397 122.820 -0.057 0.000 2.024 3 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 3 A C 2.198 179.825 177.584 0.071 0.000 1.164 3 A CA 1.966 54.036 52.037 0.056 0.000 0.643 3 A CB -0.509 18.592 19.000 0.168 0.000 0.806 3 A HN 0.119 nan 8.150 nan 0.000 0.451 4 V N -0.426 119.468 119.914 -0.033 0.000 2.535 4 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 4 V C 2.183 178.338 176.094 0.102 0.000 1.045 4 V CA 1.785 64.129 62.300 0.073 0.000 1.058 4 V CB -0.740 31.068 31.823 -0.025 0.000 0.689 4 V HN 0.493 nan 8.190 nan 0.000 0.461 5 K N 0.770 121.175 120.400 0.008 0.000 2.059 5 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 5 K C 2.241 178.865 176.600 0.040 0.000 1.050 5 K CA 2.219 58.512 56.287 0.010 0.000 0.927 5 K CB -0.602 31.884 32.500 -0.022 0.000 0.714 5 K HN 0.484 nan 8.250 nan 0.000 0.447 6 T N 0.850 115.441 114.554 0.062 0.000 2.737 6 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 6 T C 1.504 176.269 174.700 0.108 0.000 1.038 6 T CA 1.192 63.337 62.100 0.075 0.000 1.144 6 T CB -0.351 68.566 68.868 0.082 0.000 0.866 6 T HN 0.218 nan 8.240 nan 0.000 0.434 7 F N 3.156 123.131 119.950 0.041 0.000 2.102 7 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 7 F C 1.960 177.799 175.800 0.066 0.000 1.105 7 F CA 1.128 59.160 58.000 0.054 0.000 1.239 7 F CB -0.561 38.486 39.000 0.078 0.000 0.991 7 F HN 0.014 nan 8.300 nan 0.000 0.474 8 N N 0.390 119.096 118.700 0.011 0.000 2.094 8 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 8 N C 2.084 177.584 175.510 -0.016 0.000 1.023 8 N CA 1.679 54.730 53.050 0.003 0.000 0.857 8 N CB -0.884 37.656 38.487 0.087 0.000 1.013 8 N HN 0.286 nan 8.380 nan 0.000 0.426 9 S N 0.720 116.400 115.700 -0.033 0.000 2.359 9 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 9 S C 1.684 176.243 174.600 -0.069 0.000 1.035 9 S CA 0.959 59.142 58.200 -0.029 0.000 1.018 9 S CB -0.093 63.098 63.200 -0.015 0.000 0.876 9 S HN 0.328 nan 8.310 nan 0.000 0.448 10 E N 0.850 120.968 120.200 -0.137 0.000 2.047 10 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 10 E C 2.167 178.598 176.600 -0.282 0.000 0.987 10 E CA 0.565 56.864 56.400 -0.168 0.000 0.799 10 E CB -0.605 29.014 29.700 -0.135 0.000 0.752 10 E HN 0.350 nan 8.360 nan 0.000 0.449 11 L N 0.173 121.087 121.223 -0.514 0.000 1.989 11 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 11 L C 2.183 178.688 176.870 -0.608 0.000 1.071 11 L CA 1.797 56.218 54.840 -0.698 0.000 0.749 11 L CB -0.816 40.651 42.059 -0.985 0.000 0.890 11 L HN 0.090 nan 8.230 nan 0.000 0.431 12 Y N -0.394 119.703 120.300 -0.338 0.000 2.509 12 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 12 Y C 2.706 178.537 175.900 -0.114 0.000 1.133 12 Y CA 1.029 59.051 58.100 -0.130 0.000 1.283 12 Y CB -0.453 37.987 38.460 -0.033 0.000 1.001 12 Y HN 0.465 nan 8.280 nan 0.000 0.555 13 S N -0.373 115.307 115.700 -0.034 0.000 2.595 13 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 13 S C 0.788 175.342 174.600 -0.078 0.000 0.974 13 S CA 0.022 58.197 58.200 -0.041 0.000 0.942 13 S CB -0.842 62.334 63.200 -0.042 0.000 0.766 13 S HN 0.278 nan 8.310 nan 0.000 0.536 19 P HA 0.156 nan 4.420 nan 0.000 0.268 19 P C -2.358 174.948 177.300 0.010 0.000 1.208 19 P CA -0.702 62.413 63.100 0.024 0.000 0.777 19 P CB -0.159 31.520 31.700 -0.035 0.000 0.875 20 P HA 0.127 nan 4.420 nan 0.000 0.268 20 P C -0.390 176.958 177.300 0.080 0.000 1.205 20 P CA -0.007 63.138 63.100 0.075 0.000 0.771 20 P CB 0.435 32.180 31.700 0.076 0.000 0.858 21 I N 1.475 122.112 120.570 0.112 0.000 2.529 21 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 21 I C 1.485 177.640 176.117 0.063 0.000 1.082 21 I CA -0.250 61.106 61.300 0.094 0.000 1.406 21 I CB 0.372 38.439 38.000 0.112 0.000 1.405 21 I HN 0.476 nan 8.210 nan 0.000 0.548 22 S N 5.733 121.458 115.700 0.042 0.000 2.568 22 S HA 0.094 4.564 4.470 -0.000 0.000 0.282 22 S C 1.053 175.661 174.600 0.014 0.000 1.338 22 S CA -0.296 57.918 58.200 0.023 0.000 1.045 22 S CB 0.872 64.083 63.200 0.018 0.000 0.873 22 S HN 0.592 nan 8.310 nan 0.000 0.516 23 K N 2.257 122.658 120.400 0.002 0.000 2.063 23 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 23 K C 2.483 179.081 176.600 -0.002 0.000 1.048 23 K CA 1.523 57.806 56.287 -0.008 0.000 0.928 23 K CB -0.714 31.776 32.500 -0.017 0.000 0.713 23 K HN 0.798 nan 8.250 nan 0.000 0.442 24 A N 1.835 124.655 122.820 0.001 0.000 1.883 24 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 24 A C 1.412 178.999 177.584 0.006 0.000 1.186 24 A CA 1.281 53.321 52.037 0.004 0.000 0.624 24 A CB -0.320 18.683 19.000 0.005 0.000 0.822 24 A HN 0.174 nan 8.150 nan 0.000 0.444 28 Q N 1.497 121.315 119.800 0.030 0.000 2.084 28 Q HA 0.197 4.537 4.340 -0.000 0.000 0.202 28 Q C 2.077 178.115 176.000 0.065 0.000 0.978 28 Q CA 1.527 57.353 55.803 0.039 0.000 0.844 28 Q CB -0.546 28.205 28.738 0.021 0.000 0.898 28 Q HN 0.631 nan 8.270 nan 0.000 0.426 29 I N -0.505 120.095 120.570 0.050 0.000 2.179 29 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 29 I C 1.927 178.176 176.117 0.220 0.000 1.088 29 I CA 1.504 62.862 61.300 0.097 0.000 1.357 29 I CB -0.477 37.523 38.000 0.001 0.000 1.051 29 I HN 0.180 nan 8.210 nan 0.000 0.409 30 T N 0.634 115.264 114.554 0.126 0.000 2.708 30 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 30 T C 1.907 176.659 174.700 0.087 0.000 1.037 30 T CA 1.235 63.390 62.100 0.091 0.000 1.146 30 T CB -0.156 68.742 68.868 0.051 0.000 0.865 30 T HN 0.288 nan 8.240 nan 0.000 0.435 31 K N 1.191 121.647 120.400 0.093 0.000 2.057 31 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 31 K C 2.677 179.353 176.600 0.127 0.000 1.049 31 K CA 1.208 57.553 56.287 0.097 0.000 0.931 31 K CB -0.325 32.221 32.500 0.078 0.000 0.714 31 K HN 0.283 nan 8.250 nan 0.000 0.440 32 A N 1.497 124.421 122.820 0.173 0.000 1.978 32 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 32 A C 2.329 180.032 177.584 0.199 0.000 1.170 32 A CA 1.920 54.100 52.037 0.239 0.000 0.636 32 A CB -0.577 18.625 19.000 0.336 0.000 0.810 32 A HN 0.360 nan 8.150 nan 0.000 0.448 33 A N -0.074 122.797 122.820 0.084 0.000 1.872 33 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 33 A C 1.965 179.551 177.584 0.003 0.000 1.187 33 A CA 1.421 53.293 52.037 -0.274 0.000 0.614 33 A CB -0.419 18.290 19.000 -0.485 0.000 0.826 33 A HN 0.386 nan 8.150 nan 0.000 0.442 34 I N 0.085 120.704 120.570 0.082 0.000 2.361 34 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 34 I C 2.170 178.435 176.117 0.246 0.000 1.133 34 I CA 1.404 62.854 61.300 0.250 0.000 1.413 34 I CB -1.077 37.076 38.000 0.255 0.000 1.073 34 I HN 0.364 nan 8.210 nan 0.000 0.424 35 K N 0.831 121.339 120.400 0.179 0.000 2.148 35 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 35 K C 1.650 178.351 176.600 0.168 0.000 1.050 35 K CA 1.259 57.643 56.287 0.161 0.000 0.942 35 K CB -0.004 32.580 32.500 0.140 0.000 0.724 35 K HN 0.243 nan 8.250 nan 0.000 0.446 36 A N 1.232 124.161 122.820 0.181 0.000 2.327 36 A HA 0.076 4.396 4.320 -0.000 0.000 0.228 36 A C 1.523 179.240 177.584 0.222 0.000 1.275 36 A CA -0.077 52.102 52.037 0.237 0.000 0.875 36 A CB -0.593 18.519 19.000 0.186 0.000 0.925 36 A HN 0.279 nan 8.150 nan 0.000 0.493 37 I N -0.623 120.038 120.570 0.151 0.000 2.335 37 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 37 I C 2.317 178.380 176.117 -0.089 0.000 1.129 37 I CA 1.767 63.079 61.300 0.021 0.000 1.402 37 I CB -0.073 37.864 38.000 -0.106 0.000 1.069 37 I HN 0.480 nan 8.210 nan 0.000 0.424 38 K N 0.699 120.994 120.400 -0.176 0.000 2.113 38 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 38 K C 0.657 176.924 176.600 -0.554 0.000 1.047 38 K CA 1.728 57.747 56.287 -0.447 0.000 0.928 38 K CB -0.154 31.915 32.500 -0.719 0.000 0.716 38 K HN 0.337 nan 8.250 nan 0.000 0.446 39 F N 0.594 120.542 119.950 -0.004 0.000 2.923 39 F HA 0.165 4.692 4.527 -0.000 0.000 0.314 39 F C 0.809 176.599 175.800 -0.016 0.000 1.196 39 F CA -1.101 56.867 58.000 -0.055 0.000 1.320 39 F CB -0.364 38.533 39.000 -0.171 0.000 0.953 39 F HN 0.054 nan 8.300 nan 0.000 0.505 40 Y N -0.025 120.238 120.300 -0.061 0.000 2.241 40 Y HA -0.237 4.312 4.550 -0.000 0.000 0.286 40 Y C 1.819 177.667 175.900 -0.088 0.000 1.166 40 Y CA 1.266 59.246 58.100 -0.200 0.000 1.203 40 Y CB -0.717 37.289 38.460 -0.756 0.000 0.977 40 Y HN 0.034 nan 8.280 nan 0.000 0.529 41 K N -0.304 119.668 120.400 -0.714 0.000 2.097 41 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 41 K C 1.688 178.174 176.600 -0.189 0.000 1.049 41 K CA 1.890 57.872 56.287 -0.509 0.000 0.933 41 K CB -0.358 31.812 32.500 -0.550 0.000 0.717 41 K HN 0.498 nan 8.250 nan 0.000 0.442 42 H N -0.119 118.891 119.070 -0.100 0.000 2.395 42 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 42 H C 2.051 177.412 175.328 0.056 0.000 1.070 42 H CA 1.027 57.077 56.048 0.004 0.000 1.356 42 H CB -0.263 29.520 29.762 0.035 0.000 1.401 42 H HN -0.112 nan 8.280 nan 0.000 0.524 43 V N -0.002 120.006 119.914 0.157 0.000 2.287 43 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 43 V C 2.385 178.539 176.094 0.101 0.000 1.053 43 V CA 1.620 63.940 62.300 0.032 0.000 1.027 43 V CB -0.655 31.105 31.823 -0.105 0.000 0.646 43 V HN 0.254 nan 8.190 nan 0.000 0.447 44 V N -0.398 119.509 119.914 -0.013 0.000 2.295 44 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 44 V C 2.460 178.600 176.094 0.077 0.000 1.049 44 V CA 2.435 64.628 62.300 -0.179 0.000 1.024 44 V CB -0.679 30.856 31.823 -0.480 0.000 0.648 44 V HN 0.623 nan 8.190 nan 0.000 0.447 45 Q N -0.350 119.478 119.800 0.046 0.000 2.077 45 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 45 Q C 2.493 178.603 176.000 0.183 0.000 0.989 45 Q CA 2.341 58.193 55.803 0.080 0.000 0.853 45 Q CB -0.282 28.449 28.738 -0.012 0.000 0.907 45 Q HN 0.597 nan 8.270 nan 0.000 0.418 46 S N -0.892 114.958 115.700 0.249 0.000 2.359 46 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 46 S C 1.919 176.747 174.600 0.380 0.000 1.035 46 S CA 1.361 59.774 58.200 0.354 0.000 1.018 46 S CB -0.258 63.218 63.200 0.460 0.000 0.876 46 S HN 0.361 nan 8.310 nan 0.000 0.448 47 V N 1.754 121.915 119.914 0.411 0.000 2.343 47 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 47 V C 2.441 178.745 176.094 0.350 0.000 1.051 47 V CA 2.123 64.653 62.300 0.384 0.000 1.036 47 V CB -0.771 31.374 31.823 0.536 0.000 0.654 47 V HN 0.538 nan 8.190 nan 0.000 0.451 48 E N -0.073 120.331 120.200 0.340 0.000 2.051 48 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 48 E C 2.326 179.044 176.600 0.197 0.000 0.991 48 E CA 1.207 57.761 56.400 0.256 0.000 0.799 48 E CB -0.167 29.675 29.700 0.237 0.000 0.748 48 E HN 0.557 nan 8.360 nan 0.000 0.449 49 K N 0.175 120.704 120.400 0.215 0.000 2.097 49 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 49 K C 2.015 178.740 176.600 0.208 0.000 1.049 49 K CA 1.041 57.446 56.287 0.196 0.000 0.933 49 K CB -0.229 32.401 32.500 0.216 0.000 0.717 49 K HN 0.092 nan 8.250 nan 0.000 0.442 50 F N 1.797 121.793 119.950 0.077 0.000 2.102 50 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 50 F C 1.905 177.664 175.800 -0.069 0.000 1.105 50 F CA 1.303 59.242 58.000 -0.100 0.000 1.239 50 F CB -0.103 38.676 39.000 -0.369 0.000 0.991 50 F HN -0.121 nan 8.300 nan 0.000 0.474 51 I N 0.138 120.761 120.570 0.088 0.000 2.286 51 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 51 I C 2.574 178.642 176.117 -0.082 0.000 1.115 51 I CA 1.572 62.858 61.300 -0.024 0.000 1.392 51 I CB -0.607 37.414 38.000 0.036 0.000 1.065 51 I HN 0.320 nan 8.210 nan 0.000 0.418 52 Q N 1.222 121.010 119.800 -0.020 0.000 2.084 52 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 52 Q C 1.816 177.786 176.000 -0.050 0.000 0.978 52 Q CA 1.536 57.330 55.803 -0.015 0.000 0.844 52 Q CB 0.184 28.940 28.738 0.030 0.000 0.898 52 Q HN 0.459 nan 8.270 nan 0.000 0.426 53 K N -0.212 120.142 120.400 -0.077 0.000 2.354 53 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 53 K C 1.028 177.538 176.600 -0.150 0.000 1.038 53 K CA 0.260 56.502 56.287 -0.075 0.000 1.052 53 K CB 0.585 33.080 32.500 -0.008 0.000 0.861 53 K HN 0.349 nan 8.250 nan 0.000 0.535 54 C N 1.774 120.887 119.300 -0.312 0.000 2.649 54 C HA 0.311 4.771 4.460 -0.000 0.000 0.377 54 C C 0.486 175.386 174.990 -0.151 0.000 1.321 54 C CA -1.445 57.346 59.018 -0.377 0.000 2.368 54 C CB 0.163 27.397 27.740 -0.843 0.000 2.597 54 C HN 0.208 nan 8.230 nan 0.000 0.678 55 K N 2.361 122.746 120.400 -0.024 0.000 2.319 55 K HA 0.162 4.482 4.320 -0.000 0.000 0.265 55 K C -1.535 175.036 176.600 -0.049 0.000 1.000 55 K CA -0.686 55.600 56.287 -0.000 0.000 0.943 55 K CB 0.217 32.750 32.500 0.055 0.000 0.950 55 K HN 0.467 nan 8.250 nan 0.000 0.485 56 P HA -0.268 nan 4.420 nan 0.000 0.217 56 P C 0.897 178.111 177.300 -0.144 0.000 1.148 56 P CA 1.369 64.411 63.100 -0.096 0.000 0.834 56 P CB 0.082 31.734 31.700 -0.080 0.000 0.783 57 E N -1.185 118.880 120.200 -0.225 0.000 2.338 57 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 57 E C 0.803 177.160 176.600 -0.404 0.000 1.007 57 E CA 1.286 57.476 56.400 -0.351 0.000 0.849 57 E CB -0.907 28.504 29.700 -0.482 0.000 0.774 57 E HN 0.352 nan 8.360 nan 0.000 0.506 58 Y N 0.973 121.216 120.300 -0.096 0.000 2.457 58 Y HA 0.209 4.759 4.550 -0.000 0.000 0.263 58 Y C 1.924 177.770 175.900 -0.090 0.000 1.164 58 Y CA -0.274 57.787 58.100 -0.065 0.000 1.274 58 Y CB 0.425 38.853 38.460 -0.053 0.000 1.097 58 Y HN -0.124 nan 8.280 nan 0.000 0.523 59 K N 0.083 120.453 120.400 -0.050 0.000 2.002 59 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 59 K C 2.061 178.541 176.600 -0.199 0.000 1.048 59 K CA 1.255 57.467 56.287 -0.126 0.000 0.930 59 K CB -0.937 31.464 32.500 -0.165 0.000 0.714 59 K HN 0.194 nan 8.250 nan 0.000 0.438 60 V N 1.833 121.587 119.914 -0.267 0.000 2.295 60 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 60 V C -0.914 174.816 176.094 -0.606 0.000 1.049 60 V CA 1.750 63.761 62.300 -0.482 0.000 1.024 60 V CB -1.245 30.278 31.823 -0.500 0.000 0.648 60 V HN 0.164 nan 8.190 nan 0.000 0.447 61 P HA -0.179 nan 4.420 nan 0.000 0.216 61 P C 1.706 179.011 177.300 0.008 0.000 1.154 61 P CA 2.033 65.097 63.100 -0.060 0.000 0.865 61 P CB -0.336 31.465 31.700 0.168 0.000 0.789 62 G N -0.283 108.558 108.800 0.069 0.000 2.418 62 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 62 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 62 G C 1.445 176.333 174.900 -0.020 0.000 1.158 62 G CA 0.609 45.775 45.100 0.109 0.000 0.771 62 G HN 0.241 nan 8.290 nan 0.000 0.545 63 L N -0.528 120.606 121.223 -0.148 0.000 2.056 63 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 63 L C 2.507 179.407 176.870 0.050 0.000 1.078 63 L CA 1.296 56.036 54.840 -0.167 0.000 0.749 63 L CB -0.733 41.107 42.059 -0.366 0.000 0.901 63 L HN 0.244 nan 8.230 nan 0.000 0.433 64 Y N -0.719 119.553 120.300 -0.047 0.000 2.256 64 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 64 Y C 2.677 178.585 175.900 0.012 0.000 1.155 64 Y CA 1.031 59.124 58.100 -0.011 0.000 1.203 64 Y CB -1.303 37.149 38.460 -0.013 0.000 0.980 64 Y HN 0.043 nan 8.280 nan 0.000 0.530 65 V N 0.128 120.129 119.914 0.145 0.000 2.295 65 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 65 V C 2.367 178.506 176.094 0.076 0.000 1.049 65 V CA 1.744 64.096 62.300 0.086 0.000 1.024 65 V CB -0.742 31.094 31.823 0.022 0.000 0.648 65 V HN 0.290 nan 8.190 nan 0.000 0.447 66 I N 0.450 121.020 120.570 0.000 0.000 2.127 66 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 66 I C 2.410 178.574 176.117 0.078 0.000 1.075 66 I CA 2.300 63.477 61.300 -0.205 0.000 1.334 66 I CB -0.559 37.221 38.000 -0.367 0.000 1.040 66 I HN 0.401 nan 8.210 nan 0.000 0.405 67 D N 0.400 120.988 120.400 0.313 0.000 2.106 67 D HA -0.242 4.398 4.640 -0.000 0.000 0.191 67 D C 2.294 178.736 176.300 0.236 0.000 0.997 67 D CA 1.964 56.238 54.000 0.457 0.000 0.834 67 D CB -0.049 40.997 40.800 0.410 0.000 0.956 67 D HN 0.139 nan 8.370 nan 0.000 0.448 68 S N -1.236 114.552 115.700 0.147 0.000 2.368 68 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 68 S C 2.140 176.775 174.600 0.058 0.000 1.030 68 S CA 1.121 59.369 58.200 0.081 0.000 0.999 68 S CB -0.436 62.799 63.200 0.059 0.000 0.844 68 S HN 0.351 nan 8.310 nan 0.000 0.459 69 I N 0.723 121.317 120.570 0.040 0.000 2.163 69 I HA -0.122 4.048 4.170 -0.000 0.000 0.240 69 I C 2.306 178.413 176.117 -0.017 0.000 1.081 69 I CA 1.017 62.282 61.300 -0.059 0.000 1.353 69 I CB -0.420 37.497 38.000 -0.137 0.000 1.054 69 I HN 0.188 nan 8.210 nan 0.000 0.407 70 V N 0.809 120.764 119.914 0.068 0.000 2.343 70 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 70 V C 2.564 178.692 176.094 0.056 0.000 1.051 70 V CA 1.844 64.194 62.300 0.083 0.000 1.036 70 V CB -0.745 31.068 31.823 -0.017 0.000 0.654 70 V HN 0.357 nan 8.190 nan 0.000 0.451 71 R N -0.422 120.119 120.500 0.069 0.000 2.073 71 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 71 R C 2.432 178.788 176.300 0.093 0.000 1.134 71 R CA 1.763 57.908 56.100 0.074 0.000 0.952 71 R CB -0.368 29.986 30.300 0.090 0.000 0.850 71 R HN 0.436 nan 8.270 nan 0.000 0.433 72 Q N 0.499 120.350 119.800 0.086 0.000 2.084 72 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 72 Q C 2.073 178.177 176.000 0.174 0.000 0.978 72 Q CA 2.080 57.947 55.803 0.107 0.000 0.844 72 Q CB -0.341 28.439 28.738 0.071 0.000 0.898 72 Q HN 0.158 nan 8.270 nan 0.000 0.426 73 S N -0.642 115.192 115.700 0.223 0.000 2.368 73 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 73 S C 1.897 176.701 174.600 0.341 0.000 1.030 73 S CA 1.211 59.664 58.200 0.423 0.000 0.999 73 S CB -0.130 63.363 63.200 0.489 0.000 0.844 73 S HN 0.459 nan 8.310 nan 0.000 0.459 74 R N -0.170 120.444 120.500 0.189 0.000 2.073 74 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 74 R C 2.543 178.904 176.300 0.101 0.000 1.134 74 R CA 1.649 57.816 56.100 0.112 0.000 0.952 74 R CB -0.722 29.603 30.300 0.041 0.000 0.850 74 R HN 0.610 nan 8.270 nan 0.000 0.433 75 H N 0.671 119.753 119.070 0.020 0.000 2.321 75 H HA -0.166 4.390 4.556 0.000 0.000 0.300 75 H C 2.035 177.318 175.328 -0.075 0.000 1.087 75 H CA 2.028 58.064 56.048 -0.020 0.000 1.319 75 H CB 0.244 29.993 29.762 -0.022 0.000 1.379 75 H HN 0.260 nan 8.280 nan 0.000 0.501 76 Q N -0.629 119.074 119.800 -0.161 0.000 2.083 76 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 76 Q C 1.405 177.046 176.000 -0.600 0.000 0.969 76 Q CA 1.663 57.182 55.803 -0.475 0.000 0.838 76 Q CB 0.141 28.492 28.738 -0.645 0.000 0.900 76 Q HN 0.393 nan 8.270 nan 0.000 0.436 77 F N -1.074 118.847 119.950 -0.047 0.000 2.720 77 F HA 0.401 4.928 4.527 0.000 0.000 0.301 77 F C 0.724 176.483 175.800 -0.068 0.000 1.103 77 F CA 0.442 58.410 58.000 -0.055 0.000 1.291 77 F CB 1.276 40.250 39.000 -0.043 0.000 1.086 77 F HN 0.113 nan 8.300 nan 0.000 0.592 78 G N 0.666 109.506 108.800 0.066 0.000 2.674 78 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 78 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 78 G C 0.040 174.957 174.900 0.028 0.000 1.195 78 G CA -0.627 44.485 45.100 0.019 0.000 0.776 78 G HN 0.153 nan 8.290 nan 0.000 0.654 79 Q N -0.005 119.795 119.800 -0.001 0.000 2.096 79 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 79 Q C 2.082 178.059 176.000 -0.038 0.000 0.982 79 Q CA 1.742 57.533 55.803 -0.021 0.000 0.850 79 Q CB 0.007 28.729 28.738 -0.027 0.000 0.901 79 Q HN 0.633 nan 8.270 nan 0.000 0.422 80 E N 0.318 120.499 120.200 -0.032 0.000 2.285 80 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 80 E C 1.420 177.987 176.600 -0.055 0.000 0.997 80 E CA 0.725 57.099 56.400 -0.043 0.000 0.845 80 E CB 0.210 29.890 29.700 -0.034 0.000 0.782 80 E HN 0.205 nan 8.360 nan 0.000 0.491 81 K N 0.829 121.204 120.400 -0.041 0.000 2.361 81 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 81 K C 0.146 176.675 176.600 -0.118 0.000 1.032 81 K CA -0.098 56.148 56.287 -0.067 0.000 1.048 81 K CB 0.067 32.554 32.500 -0.022 0.000 0.842 81 K HN 0.073 nan 8.250 nan 0.000 0.526 82 D N 1.318 121.679 120.400 -0.065 0.000 2.531 82 D HA -0.065 4.575 4.640 -0.000 0.000 0.239 82 D C 1.247 177.413 176.300 -0.223 0.000 1.144 82 D CA 0.025 53.973 54.000 -0.086 0.000 0.869 82 D CB 1.052 41.860 40.800 0.013 0.000 1.160 82 D HN -0.070 nan 8.370 nan 0.000 0.484 83 V N 1.738 121.397 119.914 -0.425 0.000 3.174 83 V HA 0.077 4.197 4.120 -0.000 0.000 0.254 83 V C 1.659 177.457 176.094 -0.493 0.000 1.120 83 V CA 0.534 62.432 62.300 -0.670 0.000 1.114 83 V CB -0.923 30.100 31.823 -1.334 0.000 0.756 83 V HN 0.467 nan 8.190 nan 0.000 0.467 84 F N 1.986 121.838 119.950 -0.163 0.000 2.149 84 F HA 0.296 4.824 4.527 0.000 0.000 0.294 84 F C 2.767 178.654 175.800 0.145 0.000 1.095 84 F CA 1.685 59.678 58.000 -0.011 0.000 1.276 84 F CB -1.007 38.056 39.000 0.104 0.000 1.023 84 F HN 0.204 nan 8.300 nan 0.000 0.480 85 A N 0.458 123.415 122.820 0.228 0.000 1.883 85 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 85 A C -0.159 177.521 177.584 0.160 0.000 1.186 85 A CA 1.732 53.788 52.037 0.031 0.000 0.624 85 A CB -2.061 16.590 19.000 -0.582 0.000 0.822 85 A HN 0.217 nan 8.150 nan 0.000 0.444 86 P HA -0.189 nan 4.420 nan 0.000 0.216 86 P C 1.689 179.074 177.300 0.142 0.000 1.153 86 P CA 1.699 64.846 63.100 0.079 0.000 0.858 86 P CB -0.055 31.637 31.700 -0.013 0.000 0.789 87 R N -0.952 119.621 120.500 0.121 0.000 2.066 87 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 87 R C 2.024 178.403 176.300 0.131 0.000 1.131 87 R CA 1.538 57.701 56.100 0.105 0.000 0.955 87 R CB -1.638 28.725 30.300 0.106 0.000 0.851 87 R HN 0.051 nan 8.270 nan 0.000 0.432 88 F N 0.544 120.646 119.950 0.253 0.000 2.202 88 F HA -0.139 4.388 4.527 0.000 0.000 0.301 88 F C 2.408 178.340 175.800 0.221 0.000 1.082 88 F CA 1.567 59.726 58.000 0.265 0.000 1.313 88 F CB -0.575 38.632 39.000 0.346 0.000 1.024 88 F HN 0.010 nan 8.300 nan 0.000 0.495 89 S N 0.002 115.967 115.700 0.441 0.000 2.399 89 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 89 S C 1.806 176.505 174.600 0.164 0.000 1.022 89 S CA 1.079 59.438 58.200 0.265 0.000 0.983 89 S CB -0.425 62.956 63.200 0.300 0.000 0.803 89 S HN 0.385 nan 8.310 nan 0.000 0.480 90 N N 2.552 121.348 118.700 0.159 0.000 2.036 90 N HA -0.074 4.666 4.740 -0.000 0.000 0.195 90 N C 0.859 176.431 175.510 0.102 0.000 1.037 90 N CA 1.240 54.355 53.050 0.107 0.000 0.855 90 N CB -0.415 38.122 38.487 0.083 0.000 1.033 90 N HN 0.330 nan 8.380 nan 0.000 0.423 91 N N 0.105 118.885 118.700 0.133 0.000 2.214 91 N HA 0.157 4.897 4.740 -0.000 0.000 0.214 91 N C 1.228 176.834 175.510 0.160 0.000 1.132 91 N CA -0.138 52.990 53.050 0.131 0.000 0.856 91 N CB 0.468 39.034 38.487 0.132 0.000 1.020 91 N HN 0.262 nan 8.380 nan 0.000 0.509 92 I N 0.687 121.354 120.570 0.161 0.000 2.335 92 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 92 I C 1.546 177.778 176.117 0.191 0.000 1.129 92 I CA 0.927 62.337 61.300 0.183 0.000 1.402 92 I CB 0.211 38.231 38.000 0.032 0.000 1.069 92 I HN 0.003 nan 8.210 nan 0.000 0.424 93 I N 0.090 120.726 120.570 0.109 0.000 2.179 93 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 93 I C 2.629 178.841 176.117 0.159 0.000 1.088 93 I CA 1.424 62.790 61.300 0.109 0.000 1.357 93 I CB -1.393 36.648 38.000 0.069 0.000 1.051 93 I HN 0.198 nan 8.210 nan 0.000 0.409 94 S N 0.539 116.319 115.700 0.133 0.000 2.368 94 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 94 S C 2.023 176.699 174.600 0.127 0.000 1.030 94 S CA 1.938 60.209 58.200 0.118 0.000 0.999 94 S CB -0.397 62.861 63.200 0.096 0.000 0.844 94 S HN 0.501 nan 8.310 nan 0.000 0.459 95 T N 1.573 116.221 114.554 0.158 0.000 2.720 95 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 95 T C 1.375 176.088 174.700 0.021 0.000 1.037 95 T CA 1.319 63.488 62.100 0.116 0.000 1.144 95 T CB -0.446 68.531 68.868 0.180 0.000 0.864 95 T HN 0.319 nan 8.240 nan 0.000 0.444 96 F N 1.183 121.101 119.950 -0.054 0.000 2.325 96 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 96 F C 2.664 178.409 175.800 -0.092 0.000 1.090 96 F CA 0.464 58.353 58.000 -0.186 0.000 1.392 96 F CB -0.446 38.456 39.000 -0.162 0.000 1.053 96 F HN 0.141 nan 8.300 nan 0.000 0.521 97 Q N 0.338 120.264 119.800 0.211 0.000 2.096 97 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 97 Q C 1.948 178.008 176.000 0.101 0.000 0.982 97 Q CA 1.736 57.656 55.803 0.194 0.000 0.850 97 Q CB -0.066 28.757 28.738 0.141 0.000 0.901 97 Q HN 0.336 nan 8.270 nan 0.000 0.422 98 N N 0.302 119.017 118.700 0.025 0.000 2.106 98 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 98 N C 1.880 177.331 175.510 -0.097 0.000 1.029 98 N CA 0.961 53.995 53.050 -0.027 0.000 0.848 98 N CB -0.354 38.112 38.487 -0.034 0.000 1.007 98 N HN 0.263 nan 8.380 nan 0.000 0.423 99 L N -0.189 120.893 121.223 -0.234 0.000 2.079 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 99 L C 1.578 178.287 176.870 -0.268 0.000 1.081 99 L CA 1.051 55.663 54.840 -0.381 0.000 0.752 99 L CB -0.456 41.140 42.059 -0.772 0.000 0.896 99 L HN 0.153 nan 8.230 nan 0.000 0.433 100 Y N -0.178 120.078 120.300 -0.073 0.000 2.632 100 Y HA -0.050 4.500 4.550 -0.000 0.000 0.301 100 Y C 1.872 177.749 175.900 -0.038 0.000 1.172 100 Y CA 0.330 58.408 58.100 -0.035 0.000 1.328 100 Y CB -0.493 37.977 38.460 0.017 0.000 1.016 100 Y HN 0.056 nan 8.280 nan 0.000 0.529 101 R N -0.327 120.216 120.500 0.072 0.000 2.449 101 R HA 0.126 4.466 4.340 -0.000 0.000 0.262 101 R C 0.554 176.846 176.300 -0.014 0.000 1.006 101 R CA -0.091 56.024 56.100 0.026 0.000 1.104 101 R CB -0.551 29.754 30.300 0.008 0.000 1.206 101 R HN 0.285 nan 8.270 nan 0.000 0.538 102 C N -0.711 118.577 119.300 -0.021 0.000 2.639 102 C HA 0.475 4.935 4.460 -0.000 0.000 0.360 102 C C -1.969 173.001 174.990 -0.033 0.000 1.351 102 C CA -2.242 56.744 59.018 -0.053 0.000 2.408 102 C CB 0.360 28.053 27.740 -0.079 0.000 2.517 102 C HN 0.126 nan 8.230 nan 0.000 0.696 103 P HA 0.235 nan 4.420 nan 0.000 0.269 103 P C 1.034 178.319 177.300 -0.024 0.000 1.209 103 P CA 0.676 63.752 63.100 -0.040 0.000 0.776 103 P CB 0.247 31.914 31.700 -0.055 0.000 0.876 104 G N 1.869 110.659 108.800 -0.017 0.000 2.505 104 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 104 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 104 G C 0.942 175.837 174.900 -0.009 0.000 1.145 104 G CA 0.789 45.883 45.100 -0.009 0.000 0.761 104 G HN 0.423 nan 8.290 nan 0.000 0.571 105 D N 0.289 120.680 120.400 -0.016 0.000 2.310 105 D HA -0.009 4.631 4.640 -0.000 0.000 0.212 105 D C 1.620 177.910 176.300 -0.016 0.000 0.965 105 D CA 0.607 54.597 54.000 -0.015 0.000 0.879 105 D CB -0.089 40.700 40.800 -0.019 0.000 0.921 105 D HN 0.173 nan 8.370 nan 0.000 0.510 106 D N -0.366 120.019 120.400 -0.025 0.000 2.348 106 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 106 D C 1.782 178.071 176.300 -0.019 0.000 0.998 106 D CA 0.267 54.243 54.000 -0.040 0.000 0.873 106 D CB 0.092 40.847 40.800 -0.075 0.000 0.925 106 D HN 0.174 nan 8.370 nan 0.000 0.524 107 K N 0.661 121.073 120.400 0.020 0.000 2.147 107 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 107 K C 1.855 178.497 176.600 0.070 0.000 1.049 107 K CA 1.438 57.773 56.287 0.080 0.000 0.936 107 K CB 0.108 32.653 32.500 0.075 0.000 0.722 107 K HN 0.110 nan 8.250 nan 0.000 0.446 108 S N 0.646 116.365 115.700 0.033 0.000 2.402 108 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 108 S C 1.621 176.237 174.600 0.027 0.000 1.021 108 S CA 0.912 59.130 58.200 0.029 0.000 0.974 108 S CB -0.163 63.047 63.200 0.017 0.000 0.800 108 S HN 0.335 nan 8.310 nan 0.000 0.484 109 K N 1.010 121.419 120.400 0.015 0.000 2.147 109 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 109 K C 1.994 178.592 176.600 -0.003 0.000 1.049 109 K CA 1.419 57.719 56.287 0.022 0.000 0.936 109 K CB -0.432 32.067 32.500 -0.002 0.000 0.722 109 K HN 0.435 nan 8.250 nan 0.000 0.446 110 I N 0.611 121.165 120.570 -0.028 0.000 2.233 110 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 110 I C 2.207 178.334 176.117 0.017 0.000 1.093 110 I CA 0.872 62.141 61.300 -0.052 0.000 1.380 110 I CB -0.237 37.734 38.000 -0.049 0.000 1.067 110 I HN -0.111 nan 8.210 nan 0.000 0.413 111 V N 0.979 120.939 119.914 0.077 0.000 2.392 111 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 111 V C 2.578 178.677 176.094 0.009 0.000 1.059 111 V CA 1.769 64.108 62.300 0.065 0.000 1.051 111 V CB -0.834 31.031 31.823 0.070 0.000 0.658 111 V HN 0.367 nan 8.190 nan 0.000 0.455 112 R N -0.372 120.129 120.500 0.002 0.000 2.083 112 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 112 R C 2.284 178.549 176.300 -0.059 0.000 1.137 112 R CA 1.607 57.702 56.100 -0.009 0.000 0.951 112 R CB -0.684 29.621 30.300 0.009 0.000 0.851 112 R HN 0.424 nan 8.270 nan 0.000 0.434 113 V N 1.784 121.625 119.914 -0.121 0.000 2.287 113 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 113 V C 2.418 178.203 176.094 -0.514 0.000 1.053 113 V CA 1.717 63.817 62.300 -0.334 0.000 1.027 113 V CB -0.461 31.103 31.823 -0.432 0.000 0.646 113 V HN 0.292 nan 8.190 nan 0.000 0.447 114 L N 0.030 121.054 121.223 -0.333 0.000 2.046 114 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 114 L C 2.495 179.387 176.870 0.037 0.000 1.077 114 L CA 1.482 56.237 54.840 -0.142 0.000 0.747 114 L CB -0.742 41.296 42.059 -0.035 0.000 0.896 114 L HN 0.383 nan 8.230 nan 0.000 0.432 115 N N 0.123 118.831 118.700 0.014 0.000 2.149 115 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 115 N C 1.904 177.468 175.510 0.090 0.000 1.019 115 N CA 1.277 54.360 53.050 0.054 0.000 0.857 115 N CB -0.245 38.261 38.487 0.032 0.000 0.997 115 N HN 0.295 nan 8.380 nan 0.000 0.426 116 L N -1.080 120.187 121.223 0.073 0.000 2.072 116 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 116 L C 2.153 179.192 176.870 0.282 0.000 1.079 116 L CA 0.568 55.484 54.840 0.127 0.000 0.752 116 L CB -0.326 41.783 42.059 0.083 0.000 0.906 116 L HN 0.190 nan 8.230 nan 0.000 0.436 117 W N 0.598 121.968 121.300 0.117 0.000 2.335 117 W HA -0.240 4.420 4.660 0.000 0.000 0.311 117 W C 2.713 179.308 176.519 0.128 0.000 1.213 117 W CA 1.209 58.650 57.345 0.159 0.000 1.274 117 W CB -0.988 28.626 29.460 0.256 0.000 1.148 117 W HN 0.297 nan 8.180 nan 0.000 0.498 118 Q N 0.478 120.480 119.800 0.338 0.000 2.050 118 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 118 Q C 2.423 178.511 176.000 0.147 0.000 0.980 118 Q CA 1.745 57.671 55.803 0.205 0.000 0.840 118 Q CB -0.398 28.430 28.738 0.150 0.000 0.898 118 Q HN -0.024 nan 8.270 nan 0.000 0.424 119 K N 0.438 120.918 120.400 0.134 0.000 2.063 119 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 119 K C 1.011 177.667 176.600 0.093 0.000 1.048 119 K CA 1.400 57.745 56.287 0.097 0.000 0.928 119 K CB -0.098 32.453 32.500 0.084 0.000 0.713 119 K HN 0.309 nan 8.250 nan 0.000 0.442 120 N N 1.620 120.392 118.700 0.119 0.000 2.270 120 N HA -0.014 4.726 4.740 -0.000 0.000 0.198 120 N C -0.557 174.993 175.510 0.065 0.000 1.117 120 N CA 0.046 53.151 53.050 0.092 0.000 0.845 120 N CB 0.054 38.605 38.487 0.106 0.000 0.980 120 N HN 0.200 nan 8.380 nan 0.000 0.486 121 N N 0.525 119.272 118.700 0.079 0.000 2.725 121 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 121 N C 0.991 176.486 175.510 -0.024 0.000 1.031 121 N CA 0.235 53.314 53.050 0.048 0.000 0.720 121 N CB -1.396 37.107 38.487 0.027 0.000 0.930 121 N HN 0.078 nan 8.380 nan 0.000 0.543 122 V N -1.669 118.220 119.914 -0.043 0.000 2.427 122 V HA -0.051 4.069 4.120 -0.000 0.000 0.248 122 V C 0.971 176.684 176.094 -0.635 0.000 1.051 122 V CA 1.751 63.856 62.300 -0.326 0.000 1.048 122 V CB -0.272 31.303 31.823 -0.413 0.000 0.666 122 V HN 0.277 nan 8.190 nan 0.000 0.456 123 F N -1.223 118.647 119.950 -0.133 0.000 2.611 123 F HA 0.642 5.168 4.527 -0.000 0.000 0.324 123 F C 0.099 175.888 175.800 -0.018 0.000 1.061 123 F CA -1.414 56.532 58.000 -0.091 0.000 0.954 123 F CB 1.238 40.172 39.000 -0.111 0.000 1.301 123 F HN -0.336 nan 8.300 nan 0.000 0.482 124 K N 0.118 120.629 120.400 0.185 0.000 2.258 124 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 124 K C 1.168 177.836 176.600 0.114 0.000 1.007 124 K CA 0.307 56.662 56.287 0.113 0.000 0.941 124 K CB 1.252 33.798 32.500 0.078 0.000 0.966 124 K HN 0.544 nan 8.250 nan 0.000 0.480 125 S N 1.894 117.644 115.700 0.083 0.000 2.402 125 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 125 S C 1.219 175.849 174.600 0.050 0.000 1.030 125 S CA 1.968 60.208 58.200 0.067 0.000 1.003 125 S CB -0.424 62.807 63.200 0.052 0.000 0.813 125 S HN 0.729 nan 8.310 nan 0.000 0.477 126 E N -0.231 119.998 120.200 0.047 0.000 2.347 126 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 126 E C 1.699 178.314 176.600 0.026 0.000 1.008 126 E CA 0.714 57.134 56.400 0.034 0.000 0.852 126 E CB -0.149 29.571 29.700 0.033 0.000 0.783 126 E HN 0.490 nan 8.360 nan 0.000 0.505 127 I N 1.067 121.660 120.570 0.039 0.000 2.429 127 I HA -0.044 4.126 4.170 -0.000 0.000 0.247 127 I C 2.459 178.543 176.117 -0.055 0.000 1.099 127 I CA 0.574 61.873 61.300 -0.002 0.000 1.422 127 I CB -0.627 37.394 38.000 0.036 0.000 1.112 127 I HN 0.161 nan 8.210 nan 0.000 0.430 128 I N 0.491 121.063 120.570 0.003 0.000 2.252 128 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 128 I C 2.623 178.727 176.117 -0.022 0.000 1.102 128 I CA 1.012 62.311 61.300 -0.001 0.000 1.385 128 I CB -0.227 37.842 38.000 0.115 0.000 1.064 128 I HN 0.213 nan 8.210 nan 0.000 0.414 129 Q N 1.268 121.070 119.800 0.003 0.000 2.030 129 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 129 Q C -0.589 175.403 176.000 -0.014 0.000 0.986 129 Q CA 2.281 58.085 55.803 0.002 0.000 0.843 129 Q CB -1.382 27.363 28.738 0.012 0.000 0.904 129 Q HN 0.258 nan 8.270 nan 0.000 0.420 130 P HA -0.133 nan 4.420 nan 0.000 0.218 130 P C 0.896 178.180 177.300 -0.026 0.000 1.148 130 P CA 1.162 64.250 63.100 -0.019 0.000 0.822 130 P CB -0.116 31.573 31.700 -0.018 0.000 0.784 131 L N -1.661 119.508 121.223 -0.090 0.000 2.046 131 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 131 L C 2.470 179.354 176.870 0.023 0.000 1.077 131 L CA 1.331 56.092 54.840 -0.133 0.000 0.747 131 L CB -1.114 40.627 42.059 -0.529 0.000 0.896 131 L HN -0.037 nan 8.230 nan 0.000 0.432 132 L N -0.699 120.521 121.223 -0.005 0.000 2.046 132 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 132 L C 1.032 177.901 176.870 -0.002 0.000 1.077 132 L CA 0.649 55.503 54.840 0.022 0.000 0.747 132 L CB -0.580 41.488 42.059 0.015 0.000 0.896 132 L HN 0.270 nan 8.230 nan 0.000 0.432 136 A N 0.590 123.326 122.820 -0.140 0.000 1.933 136 A HA 0.290 4.610 4.320 -0.000 0.000 0.218 136 A C 2.248 179.776 177.584 -0.094 0.000 1.175 136 A CA 2.459 54.442 52.037 -0.090 0.000 0.628 136 A CB -0.809 18.159 19.000 -0.053 0.000 0.814 136 A HN 1.605 nan 8.150 nan 0.000 0.444 137 A N -0.614 122.138 122.820 -0.112 0.000 2.066 137 A HA 0.308 4.628 4.320 -0.000 0.000 0.218 137 A C 1.239 178.766 177.584 -0.096 0.000 1.157 137 A CA 0.177 52.161 52.037 -0.088 0.000 0.670 137 A CB -0.469 18.487 19.000 -0.073 0.000 0.804 137 A HN 0.468 nan 8.150 nan 0.000 0.453 138 L N 0.000 121.136 121.223 -0.144 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 138 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502