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 3hmc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHMGHIIDIS KWNGDINWSI AKQHIDFIIA RVQDGSNYVD PLYKGYVQAM DATA SEQUENCE KQHGIPFGNY AFCRFVSIAD AKKEAQDFWN RGDKSATVWV ADVEVKTMND DATA SEQUENCE MRAGTQAFID ELYRLGAKKV GLYVGHHMYT PFGMANVKSD FVWIPRYGGN DATA SEQUENCE KPAYPCDIWQ YTETGNVPGI GKCDLNSLIG NKSLSWFTE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.638 174.600 0.063 0.000 1.055 2 S CA 0.000 58.229 58.200 0.049 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 H N 4.922 123.984 119.070 -0.014 0.000 2.928 3 H HA 0.474 5.030 4.556 0.000 0.000 0.338 3 H C 0.048 175.355 175.328 -0.035 0.000 1.047 3 H CA 0.588 56.620 56.048 -0.028 0.000 1.435 3 H CB 0.450 30.196 29.762 -0.026 0.000 1.428 3 H HN 0.516 nan 8.280 nan 0.000 0.590 4 M N 5.506 124.744 119.600 -0.602 0.000 2.353 4 M HA 0.242 4.722 4.480 0.000 0.000 0.218 4 M C 0.240 176.074 176.300 -0.778 0.000 1.044 4 M CA -0.298 54.709 55.300 -0.488 0.000 0.615 4 M CB 0.746 33.218 32.600 -0.213 0.000 1.531 4 M HN 0.789 nan 8.290 nan 0.000 0.378 5 G N 1.287 109.546 108.800 -0.901 0.000 2.572 5 G HA2 0.512 4.473 3.960 0.000 0.000 0.261 5 G HA3 0.512 4.473 3.960 0.000 0.000 0.261 5 G C -0.542 174.063 174.900 -0.492 0.000 1.197 5 G CA -0.074 44.708 45.100 -0.530 0.000 0.870 5 G HN 0.635 nan 8.290 nan 0.000 0.548 6 H N -0.409 118.699 119.070 0.063 0.000 2.895 6 H HA 0.347 4.904 4.556 0.000 0.000 0.373 6 H C -0.700 174.681 175.328 0.088 0.000 1.174 6 H CA -0.519 55.570 56.048 0.069 0.000 1.144 6 H CB 2.239 32.026 29.762 0.041 0.000 1.793 6 H HN 0.244 nan 8.280 nan 0.000 0.551 7 I N 3.816 124.506 120.570 0.201 0.000 2.328 7 I HA 0.265 4.436 4.170 0.000 0.000 0.287 7 I C -0.106 176.058 176.117 0.078 0.000 1.012 7 I CA -0.204 61.175 61.300 0.131 0.000 1.195 7 I CB 0.605 38.634 38.000 0.049 0.000 1.350 7 I HN 0.198 nan 8.210 nan 0.000 0.464 8 I N 5.861 126.471 120.570 0.067 0.000 2.474 8 I HA 0.317 4.488 4.170 0.000 0.000 0.294 8 I C -0.566 175.597 176.117 0.077 0.000 1.005 8 I CA -0.799 60.524 61.300 0.039 0.000 1.113 8 I CB 1.889 39.894 38.000 0.009 0.000 1.289 8 I HN 0.532 nan 8.210 nan 0.000 0.436 9 D N 7.432 127.923 120.400 0.152 0.000 2.168 9 D HA 0.615 5.255 4.640 0.000 0.000 0.246 9 D C -0.611 175.828 176.300 0.232 0.000 1.050 9 D CA -0.381 53.789 54.000 0.284 0.000 0.857 9 D CB 2.771 43.845 40.800 0.457 0.000 1.169 9 D HN 0.538 nan 8.370 nan 0.000 0.453 10 I N -1.988 118.757 120.570 0.292 0.000 3.145 10 I HA 0.738 4.909 4.170 0.000 0.000 0.313 10 I C -0.716 175.601 176.117 0.334 0.000 1.122 10 I CA -0.833 60.594 61.300 0.212 0.000 0.987 10 I CB 2.386 40.374 38.000 -0.019 0.000 1.236 10 I HN 0.586 nan 8.210 nan 0.000 0.453 11 S N 1.176 117.080 115.700 0.339 0.000 2.752 11 S HA 0.367 4.837 4.470 0.000 0.000 0.284 11 S C 0.241 175.055 174.600 0.358 0.000 1.189 11 S CA -0.242 58.165 58.200 0.346 0.000 0.835 11 S CB 1.503 64.917 63.200 0.357 0.000 1.192 11 S HN 0.939 nan 8.310 nan 0.000 0.506 12 K N -0.031 120.451 120.400 0.136 0.000 2.281 12 K HA -0.012 4.308 4.320 0.000 0.000 0.203 12 K C 1.106 177.679 176.600 -0.044 0.000 1.046 12 K CA 1.554 57.821 56.287 -0.035 0.000 0.938 12 K CB -0.786 31.576 32.500 -0.230 0.000 0.737 12 K HN 0.694 nan 8.250 nan 0.000 0.458 13 W N 1.313 122.684 121.300 0.118 0.000 2.421 13 W HA -0.036 4.625 4.660 0.001 0.000 0.270 13 W C 0.975 177.531 176.519 0.062 0.000 1.233 13 W CA 0.812 58.197 57.345 0.067 0.000 1.226 13 W CB -0.389 29.095 29.460 0.039 0.000 1.121 13 W HN 0.214 nan 8.180 nan 0.000 0.579 14 N N -0.406 118.464 118.700 0.282 0.000 2.515 14 N HA 0.157 4.897 4.740 0.000 0.000 0.185 14 N C 1.245 176.835 175.510 0.134 0.000 1.109 14 N CA 0.968 54.114 53.050 0.160 0.000 0.903 14 N CB -0.249 38.281 38.487 0.072 0.000 0.969 14 N HN 0.074 nan 8.380 nan 0.000 0.450 15 G N 0.659 109.563 108.800 0.173 0.000 2.601 15 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 15 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 15 G C -0.985 174.008 174.900 0.156 0.000 1.289 15 G CA -0.393 44.774 45.100 0.111 0.000 0.920 15 G HN 0.197 nan 8.290 nan 0.000 0.571 16 D N 0.231 120.677 120.400 0.077 0.000 2.382 16 D HA 0.492 5.133 4.640 0.000 0.000 0.245 16 D C 0.675 176.959 176.300 -0.028 0.000 1.120 16 D CA 0.515 54.563 54.000 0.079 0.000 0.890 16 D CB 0.876 41.698 40.800 0.035 0.000 1.201 16 D HN 0.508 nan 8.370 nan 0.000 0.433 17 I N 1.381 121.879 120.570 -0.120 0.000 2.474 17 I HA 0.160 4.330 4.170 0.000 0.000 0.294 17 I C 0.545 176.341 176.117 -0.535 0.000 1.005 17 I CA -0.703 60.291 61.300 -0.510 0.000 1.113 17 I CB 1.725 39.037 38.000 -1.146 0.000 1.289 17 I HN 0.181 nan 8.210 nan 0.000 0.436 18 N N 4.620 123.067 118.700 -0.422 0.000 2.663 18 N HA 0.102 4.842 4.740 0.000 0.000 0.250 18 N C 0.346 175.672 175.510 -0.306 0.000 1.129 18 N CA -0.340 52.567 53.050 -0.239 0.000 0.995 18 N CB 0.426 38.834 38.487 -0.132 0.000 1.324 18 N HN 0.542 nan 8.380 nan 0.000 0.512 19 W N 1.492 122.672 121.300 -0.199 0.000 2.374 19 W HA -0.118 4.542 4.660 0.000 0.000 0.288 19 W C 2.421 178.694 176.519 -0.411 0.000 1.218 19 W CA 0.192 57.302 57.345 -0.392 0.000 1.245 19 W CB -0.031 29.009 29.460 -0.701 0.000 1.126 19 W HN 0.438 nan 8.180 nan 0.000 0.545 20 S N 0.221 115.875 115.700 -0.078 0.000 2.382 20 S HA -0.164 4.306 4.470 0.000 0.000 0.228 20 S C 1.741 176.382 174.600 0.067 0.000 1.027 20 S CA 1.058 59.308 58.200 0.084 0.000 0.991 20 S CB -0.287 63.020 63.200 0.178 0.000 0.823 20 S HN 0.072 nan 8.310 nan 0.000 0.469 21 I N 1.278 121.868 120.570 0.033 0.000 2.480 21 I HA 0.030 4.200 4.170 0.000 0.000 0.251 21 I C 2.543 178.724 176.117 0.108 0.000 1.124 21 I CA 0.768 62.102 61.300 0.056 0.000 1.444 21 I CB -1.471 36.548 38.000 0.032 0.000 1.098 21 I HN 0.211 nan 8.210 nan 0.000 0.428 22 A N 0.697 123.546 122.820 0.049 0.000 1.968 22 A HA -0.224 4.096 4.320 0.000 0.000 0.217 22 A C 2.232 179.911 177.584 0.158 0.000 1.169 22 A CA 1.556 53.655 52.037 0.103 0.000 0.638 22 A CB -0.382 18.551 19.000 -0.112 0.000 0.812 22 A HN 0.265 nan 8.150 nan 0.000 0.446 23 K N 1.187 121.661 120.400 0.124 0.000 2.049 23 K HA -0.307 4.013 4.320 0.000 0.000 0.219 23 K C 2.160 178.815 176.600 0.093 0.000 1.056 23 K CA 2.698 59.067 56.287 0.136 0.000 0.946 23 K CB -0.665 31.915 32.500 0.133 0.000 0.723 23 K HN 0.723 nan 8.250 nan 0.000 0.453 24 Q N -1.421 118.364 119.800 -0.025 0.000 2.364 24 Q HA -0.183 4.158 4.340 0.000 0.000 0.209 24 Q C 0.875 176.768 176.000 -0.177 0.000 0.977 24 Q CA 1.552 57.288 55.803 -0.111 0.000 0.885 24 Q CB -0.276 28.310 28.738 -0.254 0.000 0.941 24 Q HN 0.572 nan 8.270 nan 0.000 0.464 25 H N -0.183 118.952 119.070 0.108 0.000 2.586 25 H HA 0.365 4.921 4.556 0.000 0.000 0.273 25 H C 0.129 175.539 175.328 0.136 0.000 0.997 25 H CA -0.052 56.047 56.048 0.085 0.000 1.177 25 H CB 0.675 30.522 29.762 0.142 0.000 1.471 25 H HN 0.205 nan 8.280 nan 0.000 0.538 26 I N 1.517 122.232 120.570 0.240 0.000 2.354 26 I HA 0.060 4.230 4.170 0.000 0.000 0.292 26 I C 0.421 176.682 176.117 0.241 0.000 0.989 26 I CA -0.249 61.193 61.300 0.236 0.000 1.188 26 I CB 1.906 40.046 38.000 0.233 0.000 1.342 26 I HN -0.115 nan 8.210 nan 0.000 0.457 27 D N 4.629 125.174 120.400 0.242 0.000 2.394 27 D HA 0.156 4.796 4.640 0.000 0.000 0.226 27 D C -0.446 176.053 176.300 0.331 0.000 0.990 27 D CA 1.202 55.354 54.000 0.253 0.000 0.902 27 D CB 0.814 41.744 40.800 0.217 0.000 1.038 27 D HN 0.261 nan 8.370 nan 0.000 0.499 28 F N 0.428 120.437 119.950 0.098 0.000 2.688 28 F HA 0.375 4.902 4.527 0.000 0.000 0.308 28 F C -1.964 173.895 175.800 0.099 0.000 1.117 28 F CA -1.105 56.945 58.000 0.083 0.000 0.976 28 F CB 1.372 40.382 39.000 0.016 0.000 1.291 28 F HN -0.370 nan 8.300 nan 0.000 0.439 29 I N 6.010 126.274 120.570 -0.511 0.000 2.608 29 I HA 0.490 4.660 4.170 0.000 0.000 0.295 29 I C -0.743 175.070 176.117 -0.507 0.000 1.049 29 I CA -0.685 60.428 61.300 -0.311 0.000 1.063 29 I CB 1.949 39.918 38.000 -0.052 0.000 1.248 29 I HN 0.472 nan 8.210 nan 0.000 0.424 30 I N 4.632 125.126 120.570 -0.128 0.000 2.439 30 I HA 0.536 4.706 4.170 0.000 0.000 0.283 30 I C 0.046 176.394 176.117 0.384 0.000 1.023 30 I CA -0.550 60.825 61.300 0.126 0.000 1.100 30 I CB 1.904 40.057 38.000 0.255 0.000 1.238 30 I HN 0.603 nan 8.210 nan 0.000 0.445 31 A N 6.321 129.345 122.820 0.339 0.000 2.325 31 A HA 0.634 4.954 4.320 0.000 0.000 0.333 31 A C -0.162 177.427 177.584 0.008 0.000 1.155 31 A CA -0.701 51.511 52.037 0.291 0.000 0.814 31 A CB 1.138 20.323 19.000 0.308 0.000 1.206 31 A HN 0.802 nan 8.150 nan 0.000 0.482 32 R N 2.130 122.421 120.500 -0.349 0.000 2.347 32 R HA 0.338 4.679 4.340 0.000 0.000 0.304 32 R C -0.009 176.066 176.300 -0.375 0.000 1.072 32 R CA -0.174 55.427 56.100 -0.832 0.000 0.980 32 R CB 0.574 30.461 30.300 -0.688 0.000 0.986 32 R HN 0.491 nan 8.270 nan 0.000 0.448 33 V N 4.116 123.760 119.914 -0.449 0.000 2.575 33 V HA -0.039 4.081 4.120 0.000 0.000 0.242 33 V C 0.438 176.403 176.094 -0.215 0.000 1.045 33 V CA 1.199 63.181 62.300 -0.531 0.000 1.065 33 V CB -0.191 31.474 31.823 -0.263 0.000 0.717 33 V HN 0.880 nan 8.190 nan 0.000 0.467 34 Q N -0.901 118.830 119.800 -0.115 0.000 2.575 34 Q HA 0.427 4.767 4.340 0.000 0.000 0.290 34 Q C -1.883 174.172 176.000 0.092 0.000 0.963 34 Q CA -0.775 55.032 55.803 0.007 0.000 0.783 34 Q CB 2.142 30.913 28.738 0.056 0.000 1.467 34 Q HN 0.079 nan 8.270 nan 0.000 0.402 35 D N 0.192 120.721 120.400 0.216 0.000 2.458 35 D HA 0.459 5.099 4.640 0.000 0.000 0.258 35 D C 0.259 176.663 176.300 0.173 0.000 1.134 35 D CA 1.179 55.292 54.000 0.189 0.000 0.915 35 D CB 0.501 41.356 40.800 0.092 0.000 1.028 35 D HN 0.973 nan 8.370 nan 0.000 0.508 36 G N 1.790 110.692 108.800 0.170 0.000 2.796 36 G HA2 -0.245 3.716 3.960 0.000 0.000 0.226 36 G HA3 -0.245 3.716 3.960 0.000 0.000 0.226 36 G C 0.941 175.934 174.900 0.155 0.000 1.381 36 G CA -0.054 45.131 45.100 0.142 0.000 0.867 36 G HN 0.347 nan 8.290 nan 0.000 0.552 37 S N 0.298 116.092 115.700 0.157 0.000 2.453 37 S HA -0.054 4.416 4.470 0.000 0.000 0.231 37 S C 1.917 176.588 174.600 0.118 0.000 1.005 37 S CA 1.377 59.667 58.200 0.150 0.000 0.949 37 S CB -0.191 63.099 63.200 0.149 0.000 0.774 37 S HN 0.588 nan 8.310 nan 0.000 0.510 38 N N 0.115 118.887 118.700 0.118 0.000 2.336 38 N HA 0.109 4.849 4.740 0.000 0.000 0.189 38 N C -0.566 175.036 175.510 0.153 0.000 1.113 38 N CA 0.230 53.347 53.050 0.110 0.000 0.858 38 N CB 0.221 38.765 38.487 0.094 0.000 0.970 38 N HN 0.439 nan 8.380 nan 0.000 0.471 39 Y N 0.405 120.712 120.300 0.011 0.000 2.331 39 Y HA 0.363 4.914 4.550 0.000 0.000 0.326 39 Y C -1.124 174.766 175.900 -0.015 0.000 1.020 39 Y CA -0.888 57.204 58.100 -0.013 0.000 1.136 39 Y CB 1.131 39.571 38.460 -0.033 0.000 1.157 39 Y HN -0.340 nan 8.280 nan 0.000 0.444 40 V N 6.135 125.712 119.914 -0.562 0.000 2.432 40 V HA 0.106 4.226 4.120 0.000 0.000 0.275 40 V C 0.109 175.781 176.094 -0.704 0.000 1.043 40 V CA -0.714 61.326 62.300 -0.433 0.000 0.925 40 V CB 1.241 32.907 31.823 -0.261 0.000 0.985 40 V HN 0.757 nan 8.190 nan 0.000 0.466 41 D N 7.973 128.152 120.400 -0.369 0.000 2.434 41 D HA 0.052 4.692 4.640 0.000 0.000 0.252 41 D C -1.285 174.882 176.300 -0.222 0.000 1.185 41 D CA -1.047 52.812 54.000 -0.235 0.000 0.886 41 D CB 1.876 42.648 40.800 -0.048 0.000 1.148 41 D HN 0.336 nan 8.370 nan 0.000 0.483 42 P HA -0.033 nan 4.420 nan 0.000 0.233 42 P C 1.251 178.420 177.300 -0.218 0.000 1.167 42 P CA 0.446 63.419 63.100 -0.213 0.000 0.770 42 P CB 0.461 32.041 31.700 -0.200 0.000 0.837 43 L N -2.953 118.103 121.223 -0.280 0.000 2.638 43 L HA 0.122 4.462 4.340 0.000 0.000 0.232 43 L C 2.455 178.938 176.870 -0.645 0.000 1.099 43 L CA -0.146 54.373 54.840 -0.536 0.000 0.883 43 L CB -0.570 41.018 42.059 -0.785 0.000 1.136 43 L HN -0.159 nan 8.230 nan 0.000 0.492 44 Y N 2.044 122.122 120.300 -0.369 0.000 2.069 44 Y HA -0.347 4.203 4.550 0.001 0.000 0.278 44 Y C 2.477 178.272 175.900 -0.174 0.000 1.175 44 Y CA 1.869 59.866 58.100 -0.172 0.000 1.134 44 Y CB -0.034 38.366 38.460 -0.100 0.000 0.965 44 Y HN -0.017 nan 8.280 nan 0.000 0.498 45 K N -0.592 119.657 120.400 -0.252 0.000 2.063 45 K HA -0.160 4.161 4.320 0.000 0.000 0.208 45 K C 2.336 178.742 176.600 -0.323 0.000 1.048 45 K CA 1.233 57.337 56.287 -0.305 0.000 0.928 45 K CB -0.739 31.693 32.500 -0.113 0.000 0.713 45 K HN 0.543 nan 8.250 nan 0.000 0.442 46 G N 0.297 108.931 108.800 -0.277 0.000 2.408 46 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 46 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 46 G C 1.135 175.946 174.900 -0.147 0.000 1.150 46 G CA 0.575 45.555 45.100 -0.200 0.000 0.776 46 G HN 0.162 nan 8.290 nan 0.000 0.542 47 Y N 0.753 120.907 120.300 -0.243 0.000 2.145 47 Y HA -0.064 4.487 4.550 0.000 0.000 0.286 47 Y C 3.044 178.546 175.900 -0.662 0.000 1.145 47 Y CA 0.137 58.067 58.100 -0.284 0.000 1.148 47 Y CB -1.008 37.356 38.460 -0.160 0.000 0.981 47 Y HN 0.036 nan 8.280 nan 0.000 0.507 48 V N 0.169 119.702 119.914 -0.635 0.000 2.295 48 V HA -0.340 3.781 4.120 0.000 0.000 0.246 48 V C 2.438 178.213 176.094 -0.532 0.000 1.049 48 V CA 2.215 63.998 62.300 -0.862 0.000 1.024 48 V CB -0.747 30.512 31.823 -0.940 0.000 0.648 48 V HN 0.414 nan 8.190 nan 0.000 0.447 49 Q N -0.119 119.459 119.800 -0.370 0.000 2.061 49 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 49 Q C 2.230 178.081 176.000 -0.248 0.000 0.984 49 Q CA 2.231 57.890 55.803 -0.240 0.000 0.846 49 Q CB -0.286 28.350 28.738 -0.170 0.000 0.902 49 Q HN 0.637 nan 8.270 nan 0.000 0.421 50 A N 0.544 123.166 122.820 -0.331 0.000 1.898 50 A HA -0.165 4.156 4.320 0.000 0.000 0.216 50 A C 2.077 179.359 177.584 -0.504 0.000 1.181 50 A CA 1.551 53.357 52.037 -0.385 0.000 0.620 50 A CB -0.527 18.090 19.000 -0.638 0.000 0.819 50 A HN 0.480 nan 8.150 nan 0.000 0.442 51 M N -0.684 118.440 119.600 -0.793 0.000 2.159 51 M HA -0.169 4.311 4.480 0.000 0.000 0.263 51 M C 2.109 178.290 176.300 -0.199 0.000 1.063 51 M CA 1.668 56.608 55.300 -0.600 0.000 1.110 51 M CB -0.369 31.840 32.600 -0.653 0.000 1.374 51 M HN 0.340 nan 8.290 nan 0.000 0.411 52 K N -0.190 120.113 120.400 -0.162 0.000 2.057 52 K HA -0.141 4.179 4.320 0.000 0.000 0.206 52 K C 2.130 178.693 176.600 -0.061 0.000 1.050 52 K CA 0.990 57.252 56.287 -0.041 0.000 0.935 52 K CB -0.126 32.355 32.500 -0.030 0.000 0.715 52 K HN 0.315 nan 8.250 nan 0.000 0.439 53 Q N 0.131 119.867 119.800 -0.107 0.000 2.124 53 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 53 Q C 1.574 177.445 176.000 -0.214 0.000 0.977 53 Q CA 1.404 57.114 55.803 -0.155 0.000 0.850 53 Q CB -0.104 28.521 28.738 -0.188 0.000 0.901 53 Q HN 0.552 nan 8.270 nan 0.000 0.429 54 H N -1.010 118.005 119.070 -0.091 0.000 2.526 54 H HA 0.169 4.725 4.556 0.000 0.000 0.274 54 H C 0.657 175.978 175.328 -0.012 0.000 0.999 54 H CA 0.569 56.597 56.048 -0.034 0.000 1.157 54 H CB 0.497 30.252 29.762 -0.011 0.000 1.407 54 H HN 0.375 nan 8.280 nan 0.000 0.568 55 G N 1.902 110.735 108.800 0.055 0.000 2.273 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 55 G C 0.074 175.026 174.900 0.086 0.000 1.047 55 G CA 0.092 45.226 45.100 0.055 0.000 0.869 55 G HN 0.364 nan 8.290 nan 0.000 0.502 56 I N 2.054 122.678 120.570 0.090 0.000 2.321 56 I HA 0.301 4.471 4.170 0.000 0.000 0.291 56 I C -1.520 174.702 176.117 0.175 0.000 0.998 56 I CA -2.416 58.955 61.300 0.119 0.000 1.227 56 I CB 1.702 39.746 38.000 0.073 0.000 1.368 56 I HN -0.031 nan 8.210 nan 0.000 0.466 57 P HA 0.255 nan 4.420 nan 0.000 0.275 57 P C -1.144 176.301 177.300 0.243 0.000 1.227 57 P CA 0.081 63.326 63.100 0.241 0.000 0.781 57 P CB 0.776 32.660 31.700 0.306 0.000 0.906 58 F N -0.522 119.434 119.950 0.010 0.000 2.685 58 F HA 0.842 5.370 4.527 0.000 0.000 0.315 58 F C -0.714 174.978 175.800 -0.180 0.000 1.126 58 F CA -0.979 56.800 58.000 -0.368 0.000 0.950 58 F CB 1.057 39.904 39.000 -0.256 0.000 1.360 58 F HN 0.487 nan 8.300 nan 0.000 0.469 59 G N 0.197 108.927 108.800 -0.118 0.000 2.730 59 G HA2 0.605 4.565 3.960 0.000 0.000 0.289 59 G HA3 0.605 4.565 3.960 0.000 0.000 0.289 59 G C -2.241 172.797 174.900 0.231 0.000 1.341 59 G CA -1.327 43.830 45.100 0.096 0.000 0.932 59 G HN 0.858 nan 8.290 nan 0.000 0.481 60 N N -1.015 117.751 118.700 0.111 0.000 2.319 60 N HA 0.632 5.372 4.740 0.000 0.000 0.305 60 N C -1.578 174.291 175.510 0.598 0.000 1.103 60 N CA -0.668 52.498 53.050 0.192 0.000 0.815 60 N CB 2.375 40.657 38.487 -0.341 0.000 1.288 60 N HN 0.675 nan 8.380 nan 0.000 0.493 61 Y N -0.605 119.986 120.300 0.485 0.000 2.553 61 Y HA 0.833 5.384 4.550 0.001 0.000 0.347 61 Y C -1.803 174.115 175.900 0.030 0.000 1.019 61 Y CA -1.359 56.986 58.100 0.408 0.000 1.032 61 Y CB 1.200 39.888 38.460 0.381 0.000 1.284 61 Y HN 0.514 nan 8.280 nan 0.000 0.466 62 A N 3.624 126.375 122.820 -0.115 0.000 2.398 62 A HA 0.599 4.920 4.320 0.000 0.000 0.301 62 A C -2.010 175.536 177.584 -0.064 0.000 1.041 62 A CA -0.642 51.170 52.037 -0.375 0.000 0.711 62 A CB 0.634 18.951 19.000 -1.137 0.000 1.240 62 A HN 0.795 nan 8.150 nan 0.000 0.420 63 F N 2.542 122.453 119.950 -0.064 0.000 2.504 63 F HA 0.399 4.926 4.527 0.001 0.000 0.369 63 F C 0.341 176.010 175.800 -0.218 0.000 1.082 63 F CA -0.212 57.734 58.000 -0.090 0.000 1.216 63 F CB 0.392 39.376 39.000 -0.027 0.000 1.108 63 F HN 0.590 nan 8.300 nan 0.000 0.554 64 C N 6.907 125.849 119.300 -0.597 0.000 2.435 64 C HA 0.450 4.911 4.460 0.000 0.000 0.375 64 C C 0.930 175.568 174.990 -0.587 0.000 1.281 64 C CA -0.554 58.054 59.018 -0.684 0.000 1.963 64 C CB 0.505 27.613 27.740 -1.054 0.000 2.490 64 C HN 0.885 nan 8.230 nan 0.000 0.557 65 R N 0.871 121.103 120.500 -0.446 0.000 2.582 65 R HA 0.143 4.484 4.340 0.000 0.000 0.453 65 R C -0.622 175.555 176.300 -0.205 0.000 0.969 65 R CA -0.264 55.680 56.100 -0.260 0.000 1.113 65 R CB 0.167 30.467 30.300 0.000 0.000 1.507 65 R HN 0.776 nan 8.270 nan 0.000 0.587 66 F N -0.332 119.607 119.950 -0.019 0.000 2.518 66 F HA 0.145 4.671 4.527 -0.000 0.000 0.359 66 F C 1.369 177.166 175.800 -0.004 0.000 1.118 66 F CA -1.078 56.929 58.000 0.012 0.000 1.287 66 F CB 0.377 39.396 39.000 0.032 0.000 1.132 66 F HN -0.212 nan 8.300 nan 0.000 0.587 67 V N -1.249 118.818 119.914 0.255 0.000 3.578 67 V HA 0.413 4.533 4.120 0.000 0.000 0.290 67 V C 0.148 176.328 176.094 0.143 0.000 1.376 67 V CA 0.570 62.966 62.300 0.159 0.000 1.083 67 V CB -1.135 30.746 31.823 0.097 0.000 0.911 67 V HN 1.091 nan 8.190 nan 0.000 0.433 68 S N -1.557 114.234 115.700 0.152 0.000 2.636 68 S HA 0.538 5.009 4.470 0.000 0.000 0.266 68 S C 0.248 174.857 174.600 0.015 0.000 1.147 68 S CA -0.355 57.890 58.200 0.075 0.000 0.815 68 S CB 1.240 64.474 63.200 0.057 0.000 1.119 68 S HN -0.108 nan 8.310 nan 0.000 0.470 69 I N 1.287 121.844 120.570 -0.022 0.000 2.179 69 I HA -0.107 4.063 4.170 0.000 0.000 0.242 69 I C 2.984 179.070 176.117 -0.051 0.000 1.088 69 I CA 2.284 63.541 61.300 -0.072 0.000 1.357 69 I CB -2.078 35.893 38.000 -0.048 0.000 1.051 69 I HN 0.898 nan 8.210 nan 0.000 0.409 70 A N 0.409 123.222 122.820 -0.011 0.000 1.902 70 A HA -0.278 4.042 4.320 0.000 0.000 0.217 70 A C 2.125 179.726 177.584 0.029 0.000 1.181 70 A CA 2.204 54.243 52.037 0.004 0.000 0.623 70 A CB -0.841 18.168 19.000 0.015 0.000 0.818 70 A HN 0.428 nan 8.150 nan 0.000 0.443 71 D N -0.527 119.907 120.400 0.057 0.000 2.178 71 D HA 0.035 4.675 4.640 0.000 0.000 0.202 71 D C 1.974 178.371 176.300 0.162 0.000 0.974 71 D CA 1.261 55.329 54.000 0.114 0.000 0.841 71 D CB -0.129 40.757 40.800 0.144 0.000 0.953 71 D HN 0.349 nan 8.370 nan 0.000 0.478 72 A N 0.423 123.282 122.820 0.065 0.000 1.898 72 A HA -0.158 4.163 4.320 0.000 0.000 0.216 72 A C 2.081 179.724 177.584 0.099 0.000 1.181 72 A CA 1.282 53.305 52.037 -0.023 0.000 0.620 72 A CB -0.362 18.270 19.000 -0.615 0.000 0.819 72 A HN 0.174 nan 8.150 nan 0.000 0.442 73 K N -0.462 119.942 120.400 0.006 0.000 2.097 73 K HA -0.155 4.165 4.320 0.000 0.000 0.206 73 K C 2.128 178.738 176.600 0.017 0.000 1.049 73 K CA 1.521 57.794 56.287 -0.023 0.000 0.933 73 K CB -0.089 32.387 32.500 -0.040 0.000 0.717 73 K HN 0.308 nan 8.250 nan 0.000 0.442 74 K N 1.887 122.330 120.400 0.071 0.000 2.057 74 K HA -0.123 4.198 4.320 0.000 0.000 0.206 74 K C 1.721 178.413 176.600 0.154 0.000 1.050 74 K CA 1.518 57.861 56.287 0.094 0.000 0.935 74 K CB 0.004 32.563 32.500 0.099 0.000 0.715 74 K HN 0.117 nan 8.250 nan 0.000 0.439 75 E N -0.283 120.070 120.200 0.256 0.000 2.110 75 E HA -0.182 4.168 4.350 0.000 0.000 0.193 75 E C 1.918 178.737 176.600 0.365 0.000 0.988 75 E CA 1.135 57.768 56.400 0.389 0.000 0.804 75 E CB -0.179 29.884 29.700 0.604 0.000 0.745 75 E HN 0.441 nan 8.360 nan 0.000 0.458 76 A N 1.279 124.146 122.820 0.078 0.000 1.902 76 A HA -0.243 4.077 4.320 0.000 0.000 0.217 76 A C 2.061 179.612 177.584 -0.055 0.000 1.181 76 A CA 1.384 53.184 52.037 -0.394 0.000 0.623 76 A CB -0.426 18.155 19.000 -0.698 0.000 0.818 76 A HN 0.175 nan 8.150 nan 0.000 0.443 77 Q N -0.380 119.420 119.800 0.000 0.000 2.084 77 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 77 Q C 1.507 177.605 176.000 0.164 0.000 0.978 77 Q CA 1.540 57.378 55.803 0.057 0.000 0.844 77 Q CB -0.186 28.574 28.738 0.037 0.000 0.898 77 Q HN 0.588 nan 8.270 nan 0.000 0.426 78 D N 0.011 120.524 120.400 0.188 0.000 2.117 78 D HA -0.146 4.494 4.640 0.000 0.000 0.197 78 D C 1.521 178.007 176.300 0.310 0.000 0.987 78 D CA 0.739 54.865 54.000 0.211 0.000 0.829 78 D CB -0.249 40.670 40.800 0.198 0.000 0.961 78 D HN 0.118 nan 8.370 nan 0.000 0.460 79 F N 0.981 121.044 119.950 0.189 0.000 2.069 79 F HA -0.170 4.357 4.527 0.000 0.000 0.298 79 F C 2.193 178.215 175.800 0.371 0.000 1.113 79 F CA 1.172 59.337 58.000 0.275 0.000 1.214 79 F CB -0.801 38.398 39.000 0.330 0.000 0.978 79 F HN 0.127 nan 8.300 nan 0.000 0.474 80 W N 1.611 122.879 121.300 -0.053 0.000 2.355 80 W HA -0.268 4.392 4.660 0.001 0.000 0.309 80 W C 1.914 178.408 176.519 -0.041 0.000 1.206 80 W CA 1.765 58.909 57.345 -0.335 0.000 1.284 80 W CB -0.576 28.611 29.460 -0.454 0.000 1.145 80 W HN 0.054 nan 8.180 nan 0.000 0.502 81 N N 0.531 119.299 118.700 0.114 0.000 2.244 81 N HA -0.130 4.610 4.740 0.000 0.000 0.183 81 N C 1.708 177.233 175.510 0.025 0.000 1.016 81 N CA 1.402 54.467 53.050 0.024 0.000 0.866 81 N CB -0.518 38.024 38.487 0.092 0.000 0.980 81 N HN 0.329 nan 8.380 nan 0.000 0.430 82 R N 0.134 120.692 120.500 0.097 0.000 2.210 82 R HA 0.140 4.480 4.340 0.000 0.000 0.203 82 R C 1.184 177.535 176.300 0.085 0.000 1.010 82 R CA 0.256 56.407 56.100 0.086 0.000 1.008 82 R CB 0.008 30.363 30.300 0.092 0.000 0.923 82 R HN 0.024 nan 8.270 nan 0.000 0.469 83 G N 0.661 109.534 108.800 0.122 0.000 2.444 83 G HA2 0.048 4.008 3.960 0.000 0.000 0.268 83 G HA3 0.048 4.008 3.960 0.000 0.000 0.268 83 G C -1.192 173.806 174.900 0.163 0.000 1.203 83 G CA -0.473 44.678 45.100 0.085 0.000 0.835 83 G HN 0.048 nan 8.290 nan 0.000 0.543 84 D N 0.142 120.701 120.400 0.264 0.000 2.351 84 D HA 0.191 4.831 4.640 0.000 0.000 0.251 84 D C 1.250 177.621 176.300 0.117 0.000 1.137 84 D CA -0.416 53.699 54.000 0.192 0.000 0.879 84 D CB 0.778 41.727 40.800 0.249 0.000 1.181 84 D HN 0.081 nan 8.370 nan 0.000 0.448 85 K N 1.610 122.039 120.400 0.049 0.000 2.555 85 K HA 0.005 4.325 4.320 0.000 0.000 0.193 85 K C 1.169 177.795 176.600 0.042 0.000 1.032 85 K CA 0.234 56.540 56.287 0.032 0.000 1.004 85 K CB 0.059 32.510 32.500 -0.082 0.000 0.804 85 K HN 0.232 nan 8.250 nan 0.000 0.496 86 S N 0.815 116.525 115.700 0.017 0.000 2.562 86 S HA 0.121 4.591 4.470 0.000 0.000 0.221 86 S C 0.782 175.122 174.600 -0.432 0.000 0.975 86 S CA -0.118 58.020 58.200 -0.104 0.000 0.918 86 S CB 0.014 63.212 63.200 -0.004 0.000 0.772 86 S HN 0.355 nan 8.310 nan 0.000 0.531 87 A N 1.820 124.372 122.820 -0.446 0.000 2.498 87 A HA 0.290 4.610 4.320 0.000 0.000 0.239 87 A C 1.534 178.949 177.584 -0.281 0.000 1.068 87 A CA 0.336 51.978 52.037 -0.657 0.000 0.766 87 A CB 0.108 18.750 19.000 -0.597 0.000 1.003 87 A HN 0.424 nan 8.150 nan 0.000 0.497 88 T N -0.929 113.514 114.554 -0.185 0.000 3.054 88 T HA 0.286 4.636 4.350 0.000 0.000 0.259 88 T C 0.559 175.321 174.700 0.103 0.000 1.092 88 T CA 0.890 62.974 62.100 -0.026 0.000 1.121 88 T CB -0.880 67.974 68.868 -0.023 0.000 0.912 88 T HN 1.672 nan 8.240 nan 0.000 0.489 89 V N -3.234 116.805 119.914 0.208 0.000 3.114 89 V HA 0.839 4.960 4.120 0.000 0.000 0.308 89 V C -2.236 174.060 176.094 0.337 0.000 1.168 89 V CA -1.986 60.585 62.300 0.451 0.000 1.015 89 V CB 1.731 33.969 31.823 0.691 0.000 1.050 89 V HN 0.321 nan 8.190 nan 0.000 0.433 90 W N 1.308 122.896 121.300 0.480 0.000 2.683 90 W HA 0.817 5.477 4.660 0.000 0.000 0.329 90 W C -0.835 176.054 176.519 0.616 0.000 1.037 90 W CA -0.703 56.933 57.345 0.485 0.000 1.232 90 W CB 2.207 31.803 29.460 0.228 0.000 1.390 90 W HN 0.570 nan 8.180 nan 0.000 0.465 91 V N 3.132 123.619 119.914 0.956 0.000 2.495 91 V HA 0.752 4.872 4.120 0.000 0.000 0.298 91 V C -0.013 176.453 176.094 0.621 0.000 1.031 91 V CA -1.272 61.473 62.300 0.742 0.000 0.871 91 V CB 1.416 33.732 31.823 0.821 0.000 0.988 91 V HN 0.615 nan 8.190 nan 0.000 0.432 92 A N 2.753 125.831 122.820 0.430 0.000 2.269 92 A HA 0.539 4.859 4.320 0.000 0.000 0.302 92 A C -0.250 177.336 177.584 0.002 0.000 1.266 92 A CA -0.213 51.909 52.037 0.140 0.000 0.894 92 A CB 0.143 19.198 19.000 0.092 0.000 1.147 92 A HN 0.829 nan 8.150 nan 0.000 0.537 93 D N 3.094 123.402 120.400 -0.154 0.000 2.443 93 D HA 0.373 5.013 4.640 0.000 0.000 0.221 93 D C -0.895 175.088 176.300 -0.528 0.000 1.097 93 D CA -0.047 53.795 54.000 -0.263 0.000 0.865 93 D CB 0.883 41.520 40.800 -0.271 0.000 1.034 93 D HN 0.123 nan 8.370 nan 0.000 0.511 94 V N 4.965 124.667 119.914 -0.354 0.000 2.333 94 V HA 0.304 4.424 4.120 0.000 0.000 0.274 94 V C 0.810 176.697 176.094 -0.345 0.000 1.028 94 V CA -0.254 61.776 62.300 -0.450 0.000 0.851 94 V CB 1.306 32.953 31.823 -0.292 0.000 1.000 94 V HN 0.570 nan 8.190 nan 0.000 0.456 95 E N 2.923 122.839 120.200 -0.473 0.000 2.568 95 E HA 0.196 4.546 4.350 0.000 0.000 0.220 95 E C -0.160 176.415 176.600 -0.040 0.000 0.869 95 E CA 0.183 56.486 56.400 -0.162 0.000 1.268 95 E CB 1.876 31.572 29.700 -0.007 0.000 1.252 95 E HN 0.622 nan 8.360 nan 0.000 0.606 96 V N -0.695 119.150 119.914 -0.115 0.000 2.876 96 V HA 0.455 4.575 4.120 0.000 0.000 0.312 96 V C -0.688 175.316 176.094 -0.151 0.000 1.085 96 V CA -1.243 61.044 62.300 -0.022 0.000 0.945 96 V CB 2.133 34.020 31.823 0.106 0.000 1.017 96 V HN -0.004 nan 8.190 nan 0.000 0.428 97 K N 2.092 122.442 120.400 -0.084 0.000 2.349 97 K HA 0.364 4.685 4.320 0.000 0.000 0.289 97 K C 0.704 177.247 176.600 -0.095 0.000 1.064 97 K CA 0.551 56.748 56.287 -0.150 0.000 0.947 97 K CB 0.946 33.511 32.500 0.110 0.000 1.007 97 K HN 1.078 nan 8.250 nan 0.000 0.478 98 T N 1.190 115.648 114.554 -0.160 0.000 3.003 98 T HA 0.174 4.525 4.350 0.000 0.000 0.261 98 T C 0.457 175.149 174.700 -0.013 0.000 1.003 98 T CA -0.453 61.594 62.100 -0.088 0.000 0.917 98 T CB -0.194 68.577 68.868 -0.162 0.000 1.084 98 T HN 0.675 nan 8.240 nan 0.000 0.522 99 M N -0.596 119.001 119.600 -0.005 0.000 2.534 99 M HA 0.594 5.074 4.480 0.000 0.000 0.280 99 M C 0.120 176.472 176.300 0.087 0.000 1.217 99 M CA -0.910 54.429 55.300 0.065 0.000 0.893 99 M CB 1.500 34.173 32.600 0.121 0.000 1.730 99 M HN -0.216 nan 8.290 nan 0.000 0.483 100 N N 0.740 119.516 118.700 0.127 0.000 2.104 100 N HA -0.141 4.600 4.740 0.000 0.000 0.190 100 N C -0.027 175.641 175.510 0.264 0.000 1.024 100 N CA 1.834 55.002 53.050 0.198 0.000 0.853 100 N CB 0.221 38.785 38.487 0.129 0.000 1.008 100 N HN 0.769 nan 8.380 nan 0.000 0.424 101 D N 0.193 120.691 120.400 0.163 0.000 2.557 101 D HA 0.071 4.711 4.640 0.000 0.000 0.236 101 D C 0.785 177.142 176.300 0.096 0.000 1.154 101 D CA -0.193 53.901 54.000 0.156 0.000 0.985 101 D CB 0.098 40.952 40.800 0.089 0.000 1.010 101 D HN 0.124 nan 8.370 nan 0.000 0.516 102 M N 1.070 120.683 119.600 0.022 0.000 2.213 102 M HA -0.100 4.381 4.480 0.000 0.000 0.263 102 M C 1.932 178.226 176.300 -0.009 0.000 1.062 102 M CA 0.785 56.009 55.300 -0.127 0.000 1.105 102 M CB -0.494 31.672 32.600 -0.724 0.000 1.385 102 M HN 0.306 nan 8.290 nan 0.000 0.417 103 R N 0.498 121.016 120.500 0.030 0.000 2.075 103 R HA -0.041 4.299 4.340 0.000 0.000 0.232 103 R C 1.988 178.283 176.300 -0.008 0.000 1.126 103 R CA 1.721 57.827 56.100 0.009 0.000 0.963 103 R CB -0.462 29.850 30.300 0.019 0.000 0.858 103 R HN 0.349 nan 8.270 nan 0.000 0.435 104 A N -0.152 122.666 122.820 -0.003 0.000 1.898 104 A HA -0.047 4.273 4.320 0.000 0.000 0.216 104 A C 2.372 179.891 177.584 -0.108 0.000 1.181 104 A CA 1.715 53.732 52.037 -0.033 0.000 0.620 104 A CB -1.054 17.938 19.000 -0.014 0.000 0.819 104 A HN 0.501 nan 8.150 nan 0.000 0.442 105 G N -1.124 107.586 108.800 -0.150 0.000 2.402 105 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 105 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 105 G C 1.561 176.027 174.900 -0.724 0.000 1.162 105 G CA 1.620 46.417 45.100 -0.505 0.000 0.777 105 G HN 0.426 nan 8.290 nan 0.000 0.539 106 T N 0.400 114.813 114.554 -0.236 0.000 2.746 106 T HA -0.129 4.222 4.350 0.000 0.000 0.267 106 T C 2.361 177.062 174.700 0.001 0.000 1.039 106 T CA 1.637 63.724 62.100 -0.022 0.000 1.142 106 T CB -0.151 68.763 68.868 0.077 0.000 0.866 106 T HN 0.288 nan 8.240 nan 0.000 0.444 107 Q N 1.105 120.890 119.800 -0.026 0.000 2.119 107 Q HA 0.104 4.445 4.340 0.000 0.000 0.201 107 Q C 2.297 178.296 176.000 -0.001 0.000 0.972 107 Q CA 1.570 57.381 55.803 0.013 0.000 0.847 107 Q CB -0.644 28.097 28.738 0.005 0.000 0.903 107 Q HN 0.515 nan 8.270 nan 0.000 0.433 108 A N -0.491 122.284 122.820 -0.074 0.000 1.902 108 A HA -0.157 4.163 4.320 0.000 0.000 0.217 108 A C 1.992 179.546 177.584 -0.051 0.000 1.181 108 A CA 1.350 53.337 52.037 -0.084 0.000 0.623 108 A CB -0.988 17.924 19.000 -0.147 0.000 0.818 108 A HN 0.553 nan 8.150 nan 0.000 0.443 109 F N 0.592 120.400 119.950 -0.236 0.000 2.075 109 F HA -0.173 4.354 4.527 0.000 0.000 0.297 109 F C 2.032 177.799 175.800 -0.055 0.000 1.113 109 F CA 1.960 59.885 58.000 -0.125 0.000 1.218 109 F CB -0.187 38.764 39.000 -0.082 0.000 0.984 109 F HN 0.178 nan 8.300 nan 0.000 0.472 110 I N 0.200 120.886 120.570 0.193 0.000 2.179 110 I HA -0.303 3.867 4.170 0.000 0.000 0.242 110 I C 1.917 177.951 176.117 -0.139 0.000 1.088 110 I CA 1.552 62.860 61.300 0.012 0.000 1.357 110 I CB -0.615 37.436 38.000 0.084 0.000 1.051 110 I HN 0.122 nan 8.210 nan 0.000 0.409 111 D N 0.424 120.831 120.400 0.011 0.000 2.178 111 D HA -0.218 4.422 4.640 0.000 0.000 0.201 111 D C 2.014 178.283 176.300 -0.052 0.000 0.980 111 D CA 1.096 55.145 54.000 0.082 0.000 0.842 111 D CB -0.195 40.637 40.800 0.054 0.000 0.948 111 D HN 0.287 nan 8.370 nan 0.000 0.472 112 E N 0.509 120.616 120.200 -0.155 0.000 2.106 112 E HA -0.070 4.280 4.350 0.000 0.000 0.192 112 E C 2.134 178.501 176.600 -0.389 0.000 0.984 112 E CA 0.552 56.809 56.400 -0.237 0.000 0.806 112 E CB -0.302 29.256 29.700 -0.236 0.000 0.750 112 E HN 0.241 nan 8.360 nan 0.000 0.458 113 L N -0.437 120.503 121.223 -0.472 0.000 2.046 113 L HA -0.192 4.148 4.340 0.000 0.000 0.208 113 L C 2.183 178.667 176.870 -0.642 0.000 1.077 113 L CA 1.242 55.681 54.840 -0.670 0.000 0.747 113 L CB -0.548 41.160 42.059 -0.585 0.000 0.896 113 L HN 0.229 nan 8.230 nan 0.000 0.432 114 Y N -0.228 119.867 120.300 -0.342 0.000 2.181 114 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 114 Y C 2.821 178.527 175.900 -0.324 0.000 1.146 114 Y CA 1.246 59.182 58.100 -0.275 0.000 1.164 114 Y CB -0.591 37.784 38.460 -0.142 0.000 0.982 114 Y HN 0.077 nan 8.280 nan 0.000 0.515 115 R N 0.298 120.707 120.500 -0.151 0.000 2.096 115 R HA -0.152 4.188 4.340 0.000 0.000 0.235 115 R C 1.920 178.025 176.300 -0.324 0.000 1.127 115 R CA 1.324 57.308 56.100 -0.193 0.000 0.968 115 R CB -0.455 29.745 30.300 -0.166 0.000 0.861 115 R HN 0.358 nan 8.270 nan 0.000 0.440 116 L N -1.441 119.436 121.223 -0.577 0.000 2.291 116 L HA 0.054 4.394 4.340 0.000 0.000 0.214 116 L C 1.471 177.811 176.870 -0.885 0.000 1.120 116 L CA 1.072 55.399 54.840 -0.854 0.000 0.799 116 L CB 0.205 41.364 42.059 -1.501 0.000 0.925 116 L HN 0.642 nan 8.230 nan 0.000 0.446 117 G N -1.368 106.962 108.800 -0.784 0.000 2.425 117 G HA2 -0.106 3.855 3.960 0.000 0.000 0.177 117 G HA3 -0.106 3.855 3.960 0.000 0.000 0.177 117 G C 0.317 175.041 174.900 -0.294 0.000 0.999 117 G CA -0.236 44.619 45.100 -0.408 0.000 0.723 117 G HN 0.343 nan 8.290 nan 0.000 0.491 118 A N 0.677 123.114 122.820 -0.639 0.000 2.520 118 A HA 0.600 4.920 4.320 0.000 0.000 0.245 118 A C 1.338 178.964 177.584 0.070 0.000 1.072 118 A CA 0.747 52.636 52.037 -0.247 0.000 0.761 118 A CB 0.475 19.139 19.000 -0.560 0.000 1.004 118 A HN 0.121 nan 8.150 nan 0.000 0.499 119 K N 1.127 121.645 120.400 0.196 0.000 2.335 119 K HA 0.122 4.442 4.320 0.000 0.000 0.195 119 K C -0.128 176.658 176.600 0.309 0.000 1.058 119 K CA 0.998 57.418 56.287 0.222 0.000 0.988 119 K CB 0.338 32.913 32.500 0.125 0.000 0.880 119 K HN 0.686 nan 8.250 nan 0.000 0.513 120 K N 1.309 121.907 120.400 0.330 0.000 2.535 120 K HA 0.390 4.710 4.320 0.000 0.000 0.253 120 K C -1.191 175.736 176.600 0.545 0.000 0.953 120 K CA -0.383 56.154 56.287 0.416 0.000 0.863 120 K CB 2.550 35.108 32.500 0.097 0.000 1.111 120 K HN -0.285 nan 8.250 nan 0.000 0.431 121 V N 1.670 121.873 119.914 0.482 0.000 2.604 121 V HA 0.675 4.795 4.120 0.000 0.000 0.305 121 V C 0.286 176.411 176.094 0.052 0.000 1.043 121 V CA -0.750 61.709 62.300 0.266 0.000 0.888 121 V CB 1.900 33.596 31.823 -0.211 0.000 0.995 121 V HN 0.915 nan 8.190 nan 0.000 0.429 122 G N 2.510 111.163 108.800 -0.246 0.000 2.816 122 G HA2 0.776 4.736 3.960 0.000 0.000 0.288 122 G HA3 0.776 4.736 3.960 0.000 0.000 0.288 122 G C -1.904 172.871 174.900 -0.208 0.000 1.334 122 G CA -0.721 43.760 45.100 -1.031 0.000 0.978 122 G HN 0.666 nan 8.290 nan 0.000 0.493 123 L N -0.271 120.888 121.223 -0.107 0.000 2.436 123 L HA 0.702 5.043 4.340 0.000 0.000 0.268 123 L C -1.772 175.244 176.870 0.243 0.000 0.974 123 L CA -1.060 53.846 54.840 0.111 0.000 0.826 123 L CB 1.944 44.041 42.059 0.064 0.000 1.291 123 L HN 0.597 nan 8.230 nan 0.000 0.406 124 Y N 4.949 125.280 120.300 0.051 0.000 2.352 124 Y HA 0.773 5.324 4.550 0.001 0.000 0.339 124 Y C -1.264 174.539 175.900 -0.161 0.000 0.992 124 Y CA -0.661 57.374 58.100 -0.109 0.000 1.100 124 Y CB 1.695 39.855 38.460 -0.500 0.000 1.192 124 Y HN 0.414 nan 8.280 nan 0.000 0.458 125 V N 6.664 126.303 119.914 -0.457 0.000 2.443 125 V HA 0.538 4.658 4.120 0.000 0.000 0.293 125 V C 0.498 176.336 176.094 -0.426 0.000 1.021 125 V CA -0.576 61.568 62.300 -0.260 0.000 0.848 125 V CB 1.090 32.899 31.823 -0.024 0.000 0.998 125 V HN 1.031 nan 8.190 nan 0.000 0.424 126 G N 2.326 110.994 108.800 -0.221 0.000 2.616 126 G HA2 0.326 4.286 3.960 0.000 0.000 0.268 126 G HA3 0.326 4.286 3.960 0.000 0.000 0.268 126 G C -0.147 174.682 174.900 -0.119 0.000 1.213 126 G CA -0.456 44.524 45.100 -0.201 0.000 0.926 126 G HN 0.685 nan 8.290 nan 0.000 0.523 127 H N -0.154 118.907 119.070 -0.015 0.000 2.948 127 H HA 0.048 4.604 4.556 0.000 0.000 0.351 127 H C 0.710 176.088 175.328 0.084 0.000 1.079 127 H CA 0.743 56.772 56.048 -0.032 0.000 1.407 127 H CB 0.185 29.923 29.762 -0.041 0.000 1.373 127 H HN 0.722 nan 8.280 nan 0.000 0.605 128 H N 0.731 119.936 119.070 0.225 0.000 2.899 128 H HA -0.152 4.404 4.556 -0.000 0.000 0.282 128 H C 0.739 176.183 175.328 0.193 0.000 1.198 128 H CA 0.968 57.117 56.048 0.167 0.000 1.140 128 H CB -0.614 29.224 29.762 0.127 0.000 1.317 128 H HN 0.520 nan 8.280 nan 0.000 0.375 129 M N -2.346 117.410 119.600 0.260 0.000 2.279 129 M HA 0.035 4.515 4.480 0.000 0.000 0.278 129 M C 1.958 178.425 176.300 0.279 0.000 1.142 129 M CA 0.230 55.719 55.300 0.315 0.000 1.119 129 M CB -0.709 31.976 32.600 0.142 0.000 1.741 129 M HN 0.169 nan 8.290 nan 0.000 0.601 130 Y N 2.048 122.349 120.300 0.002 0.000 2.060 130 Y HA -0.219 4.331 4.550 -0.001 0.000 0.276 130 Y C 2.394 178.199 175.900 -0.158 0.000 1.127 130 Y CA 2.745 60.737 58.100 -0.180 0.000 1.104 130 Y CB -0.292 37.844 38.460 -0.540 0.000 0.983 130 Y HN 0.160 nan 8.280 nan 0.000 0.483 131 T N 0.918 115.537 114.554 0.109 0.000 2.777 131 T HA -0.076 4.275 4.350 0.000 0.000 0.266 131 T C -0.516 174.154 174.700 -0.049 0.000 1.040 131 T CA 1.606 63.737 62.100 0.052 0.000 1.141 131 T CB -1.265 67.688 68.868 0.142 0.000 0.868 131 T HN 0.269 nan 8.240 nan 0.000 0.444 132 P HA -0.018 nan 4.420 nan 0.000 0.218 132 P C 0.581 177.536 177.300 -0.575 0.000 1.148 132 P CA 1.058 63.943 63.100 -0.358 0.000 0.822 132 P CB -0.115 31.304 31.700 -0.468 0.000 0.784 133 F N -2.766 117.150 119.950 -0.057 0.000 2.678 133 F HA 0.397 4.925 4.527 0.002 0.000 0.305 133 F C 1.450 177.174 175.800 -0.127 0.000 1.090 133 F CA 0.139 58.094 58.000 -0.075 0.000 1.272 133 F CB -0.254 38.705 39.000 -0.069 0.000 1.060 133 F HN -0.145 nan 8.300 nan 0.000 0.576 134 G N 1.232 109.991 108.800 -0.067 0.000 2.314 134 G HA2 -0.291 3.670 3.960 0.000 0.000 0.292 134 G HA3 -0.291 3.670 3.960 0.000 0.000 0.292 134 G C 0.886 175.631 174.900 -0.257 0.000 1.059 134 G CA 0.238 45.248 45.100 -0.150 0.000 0.982 134 G HN 0.104 nan 8.290 nan 0.000 0.505 135 M N -0.298 119.017 119.600 -0.474 0.000 2.549 135 M HA 0.040 4.520 4.480 0.000 0.000 0.260 135 M C 2.611 178.540 176.300 -0.618 0.000 1.076 135 M CA 1.313 56.288 55.300 -0.542 0.000 1.090 135 M CB -1.089 31.145 32.600 -0.610 0.000 1.418 135 M HN 0.745 nan 8.290 nan 0.000 0.486 136 A N 0.666 123.059 122.820 -0.713 0.000 2.121 136 A HA -0.096 4.224 4.320 0.000 0.000 0.218 136 A C 1.752 179.270 177.584 -0.111 0.000 1.154 136 A CA 1.093 52.959 52.037 -0.285 0.000 0.679 136 A CB -0.521 18.442 19.000 -0.062 0.000 0.795 136 A HN 0.495 nan 8.150 nan 0.000 0.458 137 N N -0.120 118.503 118.700 -0.128 0.000 2.336 137 N HA 0.073 4.814 4.740 0.000 0.000 0.189 137 N C -0.025 175.465 175.510 -0.032 0.000 1.113 137 N CA 0.182 53.199 53.050 -0.054 0.000 0.858 137 N CB 0.340 38.800 38.487 -0.046 0.000 0.970 137 N HN 0.226 nan 8.380 nan 0.000 0.471 138 V N 1.843 121.729 119.914 -0.047 0.000 2.614 138 V HA 0.056 4.176 4.120 0.000 0.000 0.291 138 V C 0.590 176.704 176.094 0.034 0.000 1.049 138 V CA -0.147 62.150 62.300 -0.006 0.000 1.038 138 V CB 0.904 32.718 31.823 -0.015 0.000 0.980 138 V HN -0.015 nan 8.190 nan 0.000 0.481 139 K N 3.987 124.425 120.400 0.064 0.000 2.263 139 K HA 0.602 4.922 4.320 0.000 0.000 0.272 139 K C -0.178 176.518 176.600 0.159 0.000 1.033 139 K CA -0.138 56.206 56.287 0.095 0.000 0.884 139 K CB 1.412 33.961 32.500 0.082 0.000 1.107 139 K HN 0.920 nan 8.250 nan 0.000 0.460 140 S N 0.543 116.341 115.700 0.164 0.000 2.688 140 S HA 0.273 4.744 4.470 0.000 0.000 0.275 140 S C -0.079 174.659 174.600 0.230 0.000 1.175 140 S CA -0.883 57.449 58.200 0.220 0.000 0.818 140 S CB 1.239 64.501 63.200 0.103 0.000 1.157 140 S HN 0.473 nan 8.310 nan 0.000 0.482 141 D N -0.049 120.539 120.400 0.313 0.000 2.234 141 D HA 0.230 4.870 4.640 0.000 0.000 0.205 141 D C 0.304 176.826 176.300 0.371 0.000 0.962 141 D CA 1.350 55.587 54.000 0.394 0.000 0.855 141 D CB -0.098 41.127 40.800 0.708 0.000 0.951 141 D HN 0.568 nan 8.370 nan 0.000 0.500 142 F N -1.605 118.483 119.950 0.230 0.000 2.693 142 F HA 0.525 5.052 4.527 0.000 0.000 0.309 142 F C -1.549 174.427 175.800 0.292 0.000 1.129 142 F CA -1.352 56.768 58.000 0.199 0.000 0.948 142 F CB 1.052 40.181 39.000 0.215 0.000 1.315 142 F HN -0.407 nan 8.300 nan 0.000 0.447 143 V N 1.662 121.837 119.914 0.435 0.000 2.680 143 V HA 0.479 4.600 4.120 0.000 0.000 0.309 143 V C -1.698 174.729 176.094 0.556 0.000 1.052 143 V CA -0.501 62.020 62.300 0.369 0.000 0.908 143 V CB 1.977 33.963 31.823 0.273 0.000 1.001 143 V HN 0.895 nan 8.190 nan 0.000 0.431 144 W N 6.265 127.725 121.300 0.266 0.000 2.647 144 W HA 0.814 5.474 4.660 -0.000 0.000 0.328 144 W C -1.555 174.948 176.519 -0.027 0.000 1.018 144 W CA -1.570 55.934 57.345 0.265 0.000 1.245 144 W CB 1.112 30.846 29.460 0.456 0.000 1.356 144 W HN 0.425 nan 8.180 nan 0.000 0.443 145 I N 8.443 129.151 120.570 0.229 0.000 2.686 145 I HA 0.444 4.614 4.170 0.000 0.000 0.295 145 I C -2.164 173.976 176.117 0.039 0.000 1.114 145 I CA -2.218 58.999 61.300 -0.138 0.000 1.038 145 I CB 3.081 41.067 38.000 -0.024 0.000 1.238 145 I HN 0.144 nan 8.210 nan 0.000 0.420 146 P HA 0.511 nan 4.420 nan 0.000 0.287 146 P C -1.323 175.997 177.300 0.033 0.000 1.279 146 P CA -0.839 62.264 63.100 0.006 0.000 0.867 146 P CB 2.183 33.741 31.700 -0.237 0.000 1.127 147 R N 1.816 122.464 120.500 0.248 0.000 3.008 147 R HA 0.187 4.528 4.340 0.000 0.000 0.284 147 R C -0.664 175.957 176.300 0.536 0.000 1.187 147 R CA -0.264 56.018 56.100 0.304 0.000 1.139 147 R CB 0.430 30.922 30.300 0.320 0.000 1.273 147 R HN 0.497 nan 8.270 nan 0.000 0.410 148 Y N 1.269 121.767 120.300 0.329 0.000 2.532 148 Y HA 0.241 4.792 4.550 0.001 0.000 0.283 148 Y C 1.664 177.682 175.900 0.197 0.000 1.181 148 Y CA -0.273 57.963 58.100 0.227 0.000 1.256 148 Y CB 1.513 40.059 38.460 0.143 0.000 1.112 148 Y HN 0.708 nan 8.280 nan 0.000 0.521 149 G N -0.451 108.549 108.800 0.333 0.000 3.434 149 G HA2 0.371 4.332 3.960 0.000 0.000 0.258 149 G HA3 0.371 4.332 3.960 0.000 0.000 0.258 149 G C 1.281 176.312 174.900 0.218 0.000 1.128 149 G CA 0.290 45.522 45.100 0.221 0.000 0.792 149 G HN 0.496 nan 8.290 nan 0.000 0.539 150 G N 0.482 109.476 108.800 0.324 0.000 2.268 150 G HA2 -0.291 3.669 3.960 0.000 0.000 0.240 150 G HA3 -0.291 3.669 3.960 0.000 0.000 0.240 150 G C 0.416 175.514 174.900 0.331 0.000 1.010 150 G CA 0.132 45.411 45.100 0.299 0.000 0.618 150 G HN 0.884 nan 8.290 nan 0.000 0.516 151 N N 1.091 119.927 118.700 0.228 0.000 2.456 151 N HA 0.475 5.216 4.740 0.000 0.000 0.296 151 N C 0.266 175.672 175.510 -0.173 0.000 1.102 151 N CA -0.199 52.867 53.050 0.026 0.000 0.924 151 N CB 1.567 40.034 38.487 -0.032 0.000 1.186 151 N HN 0.759 nan 8.380 nan 0.000 0.492 152 K N 0.229 120.278 120.400 -0.585 0.000 2.230 152 K HA 0.313 4.634 4.320 0.000 0.000 0.253 152 K C -2.431 173.781 176.600 -0.647 0.000 1.008 152 K CA -1.140 54.461 56.287 -1.142 0.000 0.910 152 K CB -0.412 31.514 32.500 -0.957 0.000 0.994 152 K HN 0.251 nan 8.250 nan 0.000 0.495 153 P HA -0.098 nan 4.420 nan 0.000 0.267 153 P C -0.222 176.843 177.300 -0.392 0.000 1.201 153 P CA 0.213 63.107 63.100 -0.343 0.000 0.775 153 P CB 0.551 32.121 31.700 -0.217 0.000 0.854 154 A N 1.462 123.973 122.820 -0.515 0.000 2.239 154 A HA 0.005 4.325 4.320 0.000 0.000 0.209 154 A C -0.069 176.896 177.584 -1.032 0.000 1.171 154 A CA 1.185 52.748 52.037 -0.790 0.000 0.768 154 A CB -0.938 17.470 19.000 -0.987 0.000 0.790 154 A HN 0.567 nan 8.150 nan 0.000 0.478 155 Y N -0.992 119.116 120.300 -0.320 0.000 2.545 155 Y HA 0.490 5.039 4.550 -0.001 0.000 0.348 155 Y C -2.317 173.464 175.900 -0.198 0.000 1.002 155 Y CA -2.921 54.978 58.100 -0.335 0.000 1.039 155 Y CB 1.091 39.094 38.460 -0.761 0.000 1.271 155 Y HN -0.068 nan 8.280 nan 0.000 0.467 156 P HA 0.177 nan 4.420 nan 0.000 0.268 156 P C -0.703 176.655 177.300 0.097 0.000 1.205 156 P CA 0.029 63.158 63.100 0.049 0.000 0.771 156 P CB 0.771 32.512 31.700 0.068 0.000 0.858 157 C N 0.642 120.001 119.300 0.099 0.000 3.321 157 C HA 0.457 4.917 4.460 0.000 0.000 0.329 157 C C 0.796 175.899 174.990 0.189 0.000 1.394 157 C CA -0.611 58.512 59.018 0.176 0.000 1.291 157 C CB 1.522 29.384 27.740 0.204 0.000 1.606 157 C HN 0.523 nan 8.230 nan 0.000 0.463 158 D N 0.281 120.840 120.400 0.265 0.000 2.324 158 D HA 0.235 4.875 4.640 0.000 0.000 0.212 158 D C 0.220 176.662 176.300 0.238 0.000 0.984 158 D CA 1.140 55.284 54.000 0.240 0.000 0.885 158 D CB 0.594 41.565 40.800 0.284 0.000 0.996 158 D HN 0.610 nan 8.370 nan 0.000 0.505 159 I N 0.725 121.474 120.570 0.297 0.000 2.436 159 I HA 0.245 4.416 4.170 0.000 0.000 0.289 159 I C -1.161 175.255 176.117 0.497 0.000 1.010 159 I CA -0.980 60.447 61.300 0.212 0.000 1.098 159 I CB 2.267 40.153 38.000 -0.190 0.000 1.266 159 I HN -0.120 nan 8.210 nan 0.000 0.434 160 W N 7.396 128.858 121.300 0.269 0.000 2.361 160 W HA 0.362 5.024 4.660 0.002 0.000 0.314 160 W C -0.509 176.264 176.519 0.424 0.000 1.041 160 W CA -1.138 56.405 57.345 0.330 0.000 1.241 160 W CB 1.085 30.696 29.460 0.250 0.000 1.279 160 W HN 0.480 nan 8.180 nan 0.000 0.436 161 Q N 5.538 125.712 119.800 0.622 0.000 2.389 161 Q HA 0.018 4.358 4.340 0.000 0.000 0.244 161 Q C 0.280 176.363 176.000 0.138 0.000 1.056 161 Q CA -0.220 55.808 55.803 0.375 0.000 0.908 161 Q CB 0.322 29.396 28.738 0.561 0.000 1.273 161 Q HN 0.704 nan 8.270 nan 0.000 0.471 162 Y N 1.244 121.307 120.300 -0.395 0.000 2.482 162 Y HA 0.366 4.916 4.550 0.000 0.000 0.270 162 Y C 0.153 175.978 175.900 -0.125 0.000 1.152 162 Y CA -0.133 57.613 58.100 -0.590 0.000 1.292 162 Y CB 0.671 38.295 38.460 -1.393 0.000 1.070 162 Y HN 0.346 nan 8.280 nan 0.000 0.528 163 T N 0.587 114.859 114.554 -0.471 0.000 2.886 163 T HA 0.239 4.590 4.350 0.000 0.000 0.330 163 T C -0.603 173.585 174.700 -0.854 0.000 1.488 163 T CA -0.264 61.453 62.100 -0.639 0.000 1.054 163 T CB 1.517 70.159 68.868 -0.377 0.000 1.348 163 T HN 0.503 nan 8.240 nan 0.000 0.489 164 E N 0.740 120.363 120.200 -0.963 0.000 2.583 164 E HA 0.209 4.559 4.350 0.000 0.000 0.213 164 E C 0.377 176.763 176.600 -0.358 0.000 0.989 164 E CA -0.204 55.828 56.400 -0.613 0.000 0.991 164 E CB 0.261 29.609 29.700 -0.585 0.000 1.040 164 E HN 0.514 nan 8.360 nan 0.000 0.481 165 T N -1.952 112.405 114.554 -0.328 0.000 3.380 165 T HA 0.415 4.766 4.350 0.000 0.000 0.289 165 T C 0.674 175.261 174.700 -0.188 0.000 1.012 165 T CA -0.235 61.740 62.100 -0.208 0.000 0.944 165 T CB 0.670 69.447 68.868 -0.152 0.000 1.172 165 T HN 0.170 nan 8.240 nan 0.000 0.502 166 G N 1.058 109.719 108.800 -0.233 0.000 2.616 166 G HA2 0.466 4.426 3.960 0.000 0.000 0.268 166 G HA3 0.466 4.426 3.960 0.000 0.000 0.268 166 G C -0.612 174.166 174.900 -0.204 0.000 1.213 166 G CA -0.595 44.371 45.100 -0.223 0.000 0.926 166 G HN 0.424 nan 8.290 nan 0.000 0.523 167 N N -0.820 117.752 118.700 -0.214 0.000 2.454 167 N HA 0.387 5.127 4.740 0.000 0.000 0.291 167 N C -1.609 173.751 175.510 -0.250 0.000 1.079 167 N CA -0.306 52.626 53.050 -0.197 0.000 0.893 167 N CB 2.309 40.708 38.487 -0.147 0.000 1.512 167 N HN 0.182 nan 8.380 nan 0.000 0.497 168 V N 4.197 123.958 119.914 -0.255 0.000 2.588 168 V HA 0.482 4.602 4.120 0.000 0.000 0.304 168 V C -2.180 173.760 176.094 -0.257 0.000 1.042 168 V CA -1.847 60.277 62.300 -0.293 0.000 0.877 168 V CB 2.037 33.705 31.823 -0.258 0.000 0.996 168 V HN 0.555 nan 8.190 nan 0.000 0.425 169 P HA 0.177 nan 4.420 nan 0.000 0.262 169 P C 0.995 178.214 177.300 -0.136 0.000 1.182 169 P CA 1.679 64.659 63.100 -0.201 0.000 0.761 169 P CB 0.505 32.081 31.700 -0.207 0.000 0.795 170 G N 2.574 111.292 108.800 -0.135 0.000 2.225 170 G HA2 -0.299 3.662 3.960 0.000 0.000 0.254 170 G HA3 -0.299 3.662 3.960 0.000 0.000 0.254 170 G C 0.746 175.489 174.900 -0.262 0.000 0.988 170 G CA 0.331 45.325 45.100 -0.177 0.000 0.625 170 G HN 0.515 nan 8.290 nan 0.000 0.527 171 I N 0.042 120.466 120.570 -0.243 0.000 3.971 171 I HA 0.444 4.615 4.170 0.000 0.000 0.303 171 I C 1.865 177.874 176.117 -0.179 0.000 1.233 171 I CA 0.831 61.974 61.300 -0.263 0.000 1.346 171 I CB 0.431 38.261 38.000 -0.282 0.000 1.273 171 I HN 0.969 nan 8.210 nan 0.000 0.448 172 G N 2.050 110.755 108.800 -0.159 0.000 2.512 172 G HA2 -0.305 3.655 3.960 0.000 0.000 0.240 172 G HA3 -0.305 3.655 3.960 0.000 0.000 0.240 172 G C -0.026 174.795 174.900 -0.130 0.000 1.246 172 G CA -0.169 44.856 45.100 -0.125 0.000 0.919 172 G HN 0.283 nan 8.290 nan 0.000 0.577 173 K N 0.419 120.756 120.400 -0.104 0.000 2.451 173 K HA 0.463 4.783 4.320 0.000 0.000 0.280 173 K C 0.496 177.027 176.600 -0.115 0.000 1.020 173 K CA 0.355 56.575 56.287 -0.111 0.000 1.008 173 K CB -0.437 32.009 32.500 -0.089 0.000 0.917 173 K HN 1.466 nan 8.250 nan 0.000 0.478 174 C N 0.893 120.104 119.300 -0.148 0.000 3.312 174 C HA 0.449 4.909 4.460 0.000 0.000 0.332 174 C C -1.475 173.403 174.990 -0.187 0.000 1.340 174 C CA -1.370 57.564 59.018 -0.140 0.000 1.265 174 C CB 0.967 28.622 27.740 -0.142 0.000 1.563 174 C HN 0.719 nan 8.230 nan 0.000 0.471 175 D N 1.583 121.896 120.400 -0.145 0.000 2.308 175 D HA 0.605 5.245 4.640 0.000 0.000 0.251 175 D C -0.349 175.829 176.300 -0.204 0.000 1.127 175 D CA 0.388 54.281 54.000 -0.178 0.000 0.876 175 D CB 1.127 41.897 40.800 -0.051 0.000 1.176 175 D HN 0.549 nan 8.370 nan 0.000 0.446 176 L N 2.641 123.623 121.223 -0.402 0.000 2.342 176 L HA 0.454 4.795 4.340 0.000 0.000 0.271 176 L C 0.246 176.761 176.870 -0.592 0.000 1.008 176 L CA -0.874 53.668 54.840 -0.496 0.000 0.818 176 L CB 1.486 43.134 42.059 -0.685 0.000 1.296 176 L HN 0.177 nan 8.230 nan 0.000 0.427 177 N N 0.769 119.348 118.700 -0.202 0.000 2.262 177 N HA 0.558 5.298 4.740 0.000 0.000 0.295 177 N C -1.298 174.341 175.510 0.215 0.000 1.161 177 N CA -0.491 52.573 53.050 0.023 0.000 0.767 177 N CB 2.510 41.032 38.487 0.058 0.000 1.499 177 N HN 0.633 nan 8.380 nan 0.000 0.476 178 S N 0.029 115.897 115.700 0.280 0.000 2.570 178 S HA 0.596 5.066 4.470 0.000 0.000 0.286 178 S C -0.767 173.960 174.600 0.212 0.000 1.099 178 S CA -0.892 57.452 58.200 0.241 0.000 0.913 178 S CB 1.291 64.619 63.200 0.213 0.000 1.085 178 S HN 0.380 nan 8.310 nan 0.000 0.480 179 L N 2.527 123.837 121.223 0.144 0.000 2.264 179 L HA 0.524 4.864 4.340 0.000 0.000 0.289 179 L C 0.241 177.209 176.870 0.163 0.000 1.044 179 L CA -0.561 54.355 54.840 0.128 0.000 0.807 179 L CB 0.840 42.952 42.059 0.088 0.000 1.192 179 L HN 0.867 nan 8.230 nan 0.000 0.425 180 I N -0.849 119.828 120.570 0.179 0.000 3.813 180 I HA 0.478 4.648 4.170 0.000 0.000 0.323 180 I C 0.455 176.629 176.117 0.095 0.000 1.536 180 I CA -0.320 61.065 61.300 0.141 0.000 1.083 180 I CB 0.574 38.671 38.000 0.162 0.000 1.265 180 I HN 0.536 nan 8.210 nan 0.000 0.507 181 G N 2.198 111.054 108.800 0.094 0.000 3.234 181 G HA2 0.206 4.166 3.960 0.000 0.000 0.159 181 G HA3 0.206 4.166 3.960 0.000 0.000 0.159 181 G C 0.133 175.047 174.900 0.023 0.000 1.175 181 G CA 0.098 45.236 45.100 0.064 0.000 0.900 181 G HN 0.340 nan 8.290 nan 0.000 0.621 182 N N -0.388 118.299 118.700 -0.021 0.000 2.238 182 N HA 0.160 4.900 4.740 0.000 0.000 0.222 182 N C -0.331 175.084 175.510 -0.158 0.000 1.133 182 N CA -0.176 52.833 53.050 -0.067 0.000 0.854 182 N CB 0.657 39.101 38.487 -0.071 0.000 1.041 182 N HN 0.020 nan 8.380 nan 0.000 0.510 183 K N 1.080 121.380 120.400 -0.167 0.000 2.293 183 K HA 0.268 4.588 4.320 0.000 0.000 0.267 183 K C 0.028 176.634 176.600 0.009 0.000 1.010 183 K CA -0.348 55.749 56.287 -0.315 0.000 0.875 183 K CB 1.649 33.795 32.500 -0.589 0.000 1.106 183 K HN 0.332 nan 8.250 nan 0.000 0.450 184 S N 1.828 117.549 115.700 0.034 0.000 2.645 184 S HA 0.137 4.607 4.470 0.000 0.000 0.266 184 S C 1.309 176.051 174.600 0.236 0.000 1.258 184 S CA -0.693 57.581 58.200 0.123 0.000 0.990 184 S CB 0.714 63.966 63.200 0.086 0.000 0.967 184 S HN 0.517 nan 8.310 nan 0.000 0.556 185 L N 1.760 123.089 121.223 0.177 0.000 2.042 185 L HA -0.090 4.250 4.340 0.000 0.000 0.210 185 L C 2.602 179.543 176.870 0.119 0.000 1.076 185 L CA 2.598 57.535 54.840 0.162 0.000 0.749 185 L CB -1.428 40.684 42.059 0.088 0.000 0.893 185 L HN 0.979 nan 8.230 nan 0.000 0.432 186 S N -2.051 113.700 115.700 0.085 0.000 2.419 186 S HA -0.283 4.187 4.470 0.000 0.000 0.233 186 S C 1.838 176.439 174.600 0.001 0.000 1.016 186 S CA 1.041 59.261 58.200 0.032 0.000 0.974 186 S CB -1.510 61.710 63.200 0.033 0.000 0.786 186 S HN 0.688 nan 8.310 nan 0.000 0.492 187 W N 1.389 122.585 121.300 -0.173 0.000 2.402 187 W HA 0.090 4.751 4.660 0.001 0.000 0.286 187 W C 1.325 177.544 176.519 -0.500 0.000 1.221 187 W CA 0.974 58.123 57.345 -0.328 0.000 1.257 187 W CB -0.278 28.921 29.460 -0.436 0.000 1.120 187 W HN 0.293 nan 8.180 nan 0.000 0.551 188 F N -0.521 119.305 119.950 -0.208 0.000 2.262 188 F HA -0.065 4.462 4.527 -0.000 0.000 0.292 188 F C 2.804 178.132 175.800 -0.786 0.000 1.081 188 F CA 1.863 59.463 58.000 -0.667 0.000 1.355 188 F CB -1.132 37.224 39.000 -1.075 0.000 1.069 188 F HN -0.182 nan 8.300 nan 0.000 0.506 189 T N -2.788 111.558 114.554 -0.346 0.000 2.985 189 T HA 0.034 4.384 4.350 0.000 0.000 0.266 189 T C 0.522 175.168 174.700 -0.091 0.000 1.076 189 T CA 0.353 62.368 62.100 -0.143 0.000 1.135 189 T CB -0.350 68.507 68.868 -0.019 0.000 0.890 189 T HN 0.313 nan 8.240 nan 0.000 0.480 190 E N 0.000 120.115 120.200 -0.142 0.000 2.725 190 E HA 0.000 4.350 4.350 0.000 0.000 0.291 190 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 190 E CB 0.000 29.608 29.700 -0.153 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440