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 3lxe_1_B DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.550 176.519 0.052 0.000 1.175 5 W CA 0.000 57.330 57.345 -0.025 0.000 1.226 5 W CB 0.000 29.224 29.460 -0.394 0.000 1.126 6 G N 0.124 109.210 108.800 0.475 0.000 2.677 6 G HA2 0.570 4.530 3.960 0.000 0.000 0.283 6 G HA3 0.570 4.530 3.960 0.000 0.000 0.283 6 G C -2.009 172.954 174.900 0.105 0.000 1.221 6 G CA -0.537 44.785 45.100 0.369 0.000 0.851 6 G HN 0.453 nan 8.290 nan 0.000 0.504 7 Y N 0.864 121.325 120.300 0.268 0.000 2.707 7 Y HA 0.332 4.882 4.550 0.000 0.000 0.249 7 Y C 0.547 176.559 175.900 0.186 0.000 1.166 7 Y CA -0.892 57.321 58.100 0.188 0.000 1.184 7 Y CB 0.638 39.208 38.460 0.184 0.000 1.240 7 Y HN 0.221 nan 8.280 nan 0.000 0.547 8 D N 0.415 120.958 120.400 0.237 0.000 2.414 8 D HA -0.034 4.606 4.640 0.000 0.000 0.259 8 D C 0.687 177.065 176.300 0.130 0.000 1.269 8 D CA 0.093 54.207 54.000 0.189 0.000 1.028 8 D CB 0.869 41.756 40.800 0.145 0.000 1.093 8 D HN 0.145 nan 8.370 nan 0.000 0.545 9 D N -0.452 120.011 120.400 0.105 0.000 2.269 9 D HA -0.086 4.554 4.640 0.000 0.000 0.208 9 D C 1.548 177.874 176.300 0.044 0.000 0.963 9 D CA 0.857 54.894 54.000 0.061 0.000 0.864 9 D CB 0.473 41.307 40.800 0.055 0.000 0.936 9 D HN 0.188 nan 8.370 nan 0.000 0.505 10 K N 0.891 121.327 120.400 0.060 0.000 2.099 10 K HA -0.006 4.314 4.320 0.000 0.000 0.203 10 K C 1.232 177.874 176.600 0.069 0.000 1.047 10 K CA 0.612 56.932 56.287 0.056 0.000 0.963 10 K CB -0.100 32.436 32.500 0.059 0.000 0.759 10 K HN 0.143 nan 8.250 nan 0.000 0.451 11 N N 0.605 119.365 118.700 0.100 0.000 2.338 11 N HA 0.082 4.822 4.740 0.000 0.000 0.251 11 N C 0.431 176.042 175.510 0.168 0.000 1.199 11 N CA -0.260 52.888 53.050 0.164 0.000 0.879 11 N CB 0.117 38.722 38.487 0.196 0.000 1.159 11 N HN -0.024 nan 8.380 nan 0.000 0.514 12 G N 1.236 110.025 108.800 -0.017 0.000 2.611 12 G HA2 0.238 4.198 3.960 0.000 0.000 0.273 12 G HA3 0.238 4.198 3.960 0.000 0.000 0.273 12 G C -1.455 172.875 174.900 -0.949 0.000 1.305 12 G CA -1.097 43.835 45.100 -0.280 0.000 1.010 12 G HN -0.027 nan 8.290 nan 0.000 0.509 13 P HA -0.128 nan 4.420 nan 0.000 0.217 13 P C 1.541 178.349 177.300 -0.821 0.000 1.151 13 P CA 1.323 63.314 63.100 -1.848 0.000 0.849 13 P CB 0.263 31.313 31.700 -1.084 0.000 0.787 14 E N -0.936 118.988 120.200 -0.459 0.000 2.153 14 E HA -0.179 4.171 4.350 0.000 0.000 0.194 14 E C 1.806 178.341 176.600 -0.109 0.000 0.988 14 E CA 1.235 57.509 56.400 -0.210 0.000 0.811 14 E CB -0.600 29.015 29.700 -0.142 0.000 0.746 14 E HN 0.186 nan 8.360 nan 0.000 0.466 15 Q N -1.584 118.155 119.800 -0.103 0.000 2.403 15 Q HA 0.017 4.357 4.340 0.000 0.000 0.203 15 Q C 0.964 177.096 176.000 0.220 0.000 0.932 15 Q CA 0.189 56.021 55.803 0.049 0.000 0.945 15 Q CB -0.097 28.681 28.738 0.066 0.000 1.045 15 Q HN 0.337 nan 8.270 nan 0.000 0.511 16 W N 0.413 121.726 121.300 0.023 0.000 2.363 16 W HA -0.109 4.551 4.660 0.000 0.000 0.296 16 W C 2.216 178.816 176.519 0.136 0.000 1.212 16 W CA 1.374 58.771 57.345 0.085 0.000 1.260 16 W CB -1.360 28.077 29.460 -0.038 0.000 1.131 16 W HN 0.262 nan 8.180 nan 0.000 0.530 17 S N 0.346 116.215 115.700 0.282 0.000 2.400 17 S HA -0.236 4.234 4.470 0.000 0.000 0.232 17 S C 1.674 176.339 174.600 0.109 0.000 1.025 17 S CA 1.485 59.789 58.200 0.174 0.000 0.993 17 S CB -0.592 62.671 63.200 0.104 0.000 0.808 17 S HN 0.330 nan 8.310 nan 0.000 0.478 18 K N 1.208 121.665 120.400 0.095 0.000 2.032 18 K HA 0.020 4.340 4.320 0.000 0.000 0.209 18 K C 2.067 178.643 176.600 -0.041 0.000 1.048 18 K CA 1.727 58.033 56.287 0.031 0.000 0.927 18 K CB -0.449 32.074 32.500 0.038 0.000 0.712 18 K HN 0.402 nan 8.250 nan 0.000 0.441 19 L N -0.859 120.310 121.223 -0.090 0.000 2.354 19 L HA 0.023 4.363 4.340 0.000 0.000 0.212 19 L C 0.141 176.580 176.870 -0.719 0.000 1.091 19 L CA 0.291 54.873 54.840 -0.430 0.000 0.828 19 L CB 0.208 41.924 42.059 -0.572 0.000 0.973 19 L HN 0.110 nan 8.230 nan 0.000 0.461 20 Y N -1.375 118.930 120.300 0.009 0.000 2.749 20 Y HA 0.329 4.879 4.550 0.000 0.000 0.343 20 Y C -1.903 174.007 175.900 0.017 0.000 1.015 20 Y CA -2.341 55.749 58.100 -0.017 0.000 1.270 20 Y CB 0.366 38.764 38.460 -0.103 0.000 1.097 20 Y HN -0.151 nan 8.280 nan 0.000 0.571 21 P HA -0.222 nan 4.420 nan 0.000 0.218 21 P C 1.738 179.097 177.300 0.098 0.000 1.146 21 P CA 1.216 64.365 63.100 0.082 0.000 0.813 21 P CB 0.353 32.082 31.700 0.048 0.000 0.778 22 I N -0.376 120.264 120.570 0.116 0.000 2.850 22 I HA -0.164 4.006 4.170 0.000 0.000 0.266 22 I C 1.830 178.010 176.117 0.105 0.000 1.257 22 I CA 0.584 61.949 61.300 0.109 0.000 1.465 22 I CB -0.957 37.119 38.000 0.126 0.000 1.091 22 I HN -0.152 nan 8.210 nan 0.000 0.467 23 A N -0.187 122.706 122.820 0.123 0.000 2.131 23 A HA -0.177 4.143 4.320 0.000 0.000 0.220 23 A C 1.783 179.424 177.584 0.096 0.000 1.158 23 A CA 1.804 53.918 52.037 0.129 0.000 0.665 23 A CB -0.982 18.133 19.000 0.192 0.000 0.795 23 A HN 0.667 nan 8.150 nan 0.000 0.460 24 N N -0.660 118.088 118.700 0.081 0.000 2.273 24 N HA 0.272 5.012 4.740 0.000 0.000 0.231 24 N C 0.815 176.360 175.510 0.057 0.000 1.134 24 N CA -0.053 53.032 53.050 0.058 0.000 0.856 24 N CB 0.587 39.103 38.487 0.049 0.000 1.068 24 N HN 0.423 nan 8.380 nan 0.000 0.510 25 G N 0.228 109.070 108.800 0.070 0.000 2.570 25 G HA2 -0.032 3.928 3.960 0.000 0.000 0.276 25 G HA3 -0.032 3.928 3.960 0.000 0.000 0.276 25 G C 0.719 175.659 174.900 0.066 0.000 1.346 25 G CA -0.275 44.867 45.100 0.071 0.000 1.034 25 G HN 0.209 nan 8.290 nan 0.000 0.512 26 N N -0.564 118.178 118.700 0.071 0.000 2.299 26 N HA -0.001 4.740 4.740 0.000 0.000 0.187 26 N C 0.081 175.647 175.510 0.093 0.000 1.099 26 N CA 0.247 53.339 53.050 0.069 0.000 0.867 26 N CB 0.421 38.944 38.487 0.060 0.000 0.974 26 N HN 0.388 nan 8.380 nan 0.000 0.477 27 N N 0.500 119.270 118.700 0.115 0.000 2.610 27 N HA 0.122 4.862 4.740 0.000 0.000 0.307 27 N C -0.814 174.809 175.510 0.189 0.000 1.813 27 N CA -0.214 52.933 53.050 0.161 0.000 0.901 27 N CB 0.763 39.343 38.487 0.154 0.000 1.354 27 N HN -0.071 nan 8.380 nan 0.000 0.491 28 Q N 0.201 120.095 119.800 0.157 0.000 2.260 28 Q HA 0.491 4.831 4.340 0.000 0.000 0.242 28 Q C -0.248 175.853 176.000 0.168 0.000 0.932 28 Q CA 0.105 55.998 55.803 0.151 0.000 0.891 28 Q CB 1.668 30.465 28.738 0.099 0.000 1.222 28 Q HN 0.189 nan 8.270 nan 0.000 0.453 29 S N 1.895 117.687 115.700 0.153 0.000 2.599 29 S HA 0.662 5.132 4.470 0.000 0.000 0.294 29 S C -2.381 172.172 174.600 -0.079 0.000 1.094 29 S CA -1.120 57.107 58.200 0.046 0.000 0.931 29 S CB 2.151 65.409 63.200 0.097 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.506 nan 4.420 nan 0.000 0.289 30 P C -0.936 176.105 177.300 -0.432 0.000 1.299 30 P CA -0.400 62.272 63.100 -0.714 0.000 0.766 30 P CB 0.563 31.601 31.700 -1.103 0.000 1.226 31 V N -4.443 115.180 119.914 -0.486 0.000 3.181 31 V HA 0.575 4.695 4.120 0.000 0.000 0.308 31 V C -1.038 174.901 176.094 -0.258 0.000 1.214 31 V CA -1.050 61.053 62.300 -0.328 0.000 1.053 31 V CB 1.517 33.076 31.823 -0.441 0.000 1.069 31 V HN 0.434 nan 8.190 nan 0.000 0.441 32 D N 0.767 121.039 120.400 -0.214 0.000 2.256 32 D HA 0.497 5.137 4.640 0.000 0.000 0.250 32 D C -0.487 175.673 176.300 -0.233 0.000 1.093 32 D CA -0.235 53.662 54.000 -0.171 0.000 0.882 32 D CB 1.131 41.853 40.800 -0.130 0.000 1.185 32 D HN 0.684 nan 8.370 nan 0.000 0.437 33 I N 4.009 124.417 120.570 -0.270 0.000 2.307 33 I HA 0.178 4.348 4.170 0.000 0.000 0.289 33 I C 0.305 176.215 176.117 -0.345 0.000 1.021 33 I CA -0.668 60.387 61.300 -0.408 0.000 1.224 33 I CB 0.953 38.526 38.000 -0.711 0.000 1.376 33 I HN 0.166 nan 8.210 nan 0.000 0.470 34 K N 5.013 125.261 120.400 -0.254 0.000 2.250 34 K HA 0.151 4.471 4.320 0.000 0.000 0.280 34 K C 1.334 177.841 176.600 -0.155 0.000 1.098 34 K CA -0.148 56.040 56.287 -0.165 0.000 0.916 34 K CB 1.070 33.503 32.500 -0.112 0.000 1.209 34 K HN 0.686 nan 8.250 nan 0.000 0.461 35 T N -1.747 112.735 114.554 -0.121 0.000 2.822 35 T HA -0.215 4.135 4.350 0.000 0.000 0.270 35 T C 1.848 176.554 174.700 0.010 0.000 1.064 35 T CA 1.859 63.949 62.100 -0.016 0.000 1.131 35 T CB -0.146 68.787 68.868 0.108 0.000 0.858 35 T HN 0.467 nan 8.240 nan 0.000 0.483 36 S N 0.792 116.486 115.700 -0.010 0.000 2.527 36 S HA 0.070 4.540 4.470 0.000 0.000 0.222 36 S C 1.589 176.179 174.600 -0.018 0.000 0.985 36 S CA 0.042 58.240 58.200 -0.005 0.000 0.921 36 S CB -0.067 63.130 63.200 -0.005 0.000 0.772 36 S HN 0.476 nan 8.310 nan 0.000 0.529 37 E N 2.043 122.220 120.200 -0.037 0.000 2.498 37 E HA 0.121 4.471 4.350 0.000 0.000 0.203 37 E C 0.631 177.208 176.600 -0.038 0.000 1.013 37 E CA 0.372 56.749 56.400 -0.039 0.000 0.927 37 E CB 0.381 30.048 29.700 -0.054 0.000 1.012 37 E HN 0.766 nan 8.360 nan 0.000 0.482 38 T N 0.268 114.800 114.554 -0.038 0.000 2.898 38 T HA 0.305 4.655 4.350 0.000 0.000 0.301 38 T C 0.322 175.019 174.700 -0.006 0.000 1.049 38 T CA -0.457 61.633 62.100 -0.016 0.000 1.095 38 T CB 1.350 70.235 68.868 0.029 0.000 0.976 38 T HN -0.307 nan 8.240 nan 0.000 0.539 39 K N 1.766 122.165 120.400 -0.001 0.000 2.376 39 K HA 0.222 4.543 4.320 0.000 0.000 0.257 39 K C -0.389 176.196 176.600 -0.025 0.000 0.939 39 K CA -0.621 55.662 56.287 -0.005 0.000 0.809 39 K CB 1.428 33.925 32.500 -0.006 0.000 1.121 39 K HN 0.868 nan 8.250 nan 0.000 0.425 40 H N 2.631 121.639 119.070 -0.102 0.000 2.819 40 H HA 0.079 4.635 4.556 0.000 0.000 0.303 40 H C -1.070 174.204 175.328 -0.090 0.000 1.058 40 H CA 0.354 56.321 56.048 -0.136 0.000 1.471 40 H CB 0.785 30.459 29.762 -0.146 0.000 1.480 40 H HN 0.459 nan 8.280 nan 0.000 0.517 41 D N 4.045 124.050 120.400 -0.657 0.000 2.349 41 D HA 0.008 4.648 4.640 0.000 0.000 0.232 41 D C 1.244 177.194 176.300 -0.583 0.000 1.071 41 D CA -0.388 53.350 54.000 -0.438 0.000 0.832 41 D CB 1.391 42.047 40.800 -0.241 0.000 1.086 41 D HN 0.725 nan 8.370 nan 0.000 0.504 42 T N -0.045 114.313 114.554 -0.327 0.000 3.007 42 T HA -0.141 4.209 4.350 0.000 0.000 0.270 42 T C 1.568 176.212 174.700 -0.093 0.000 1.107 42 T CA 1.189 63.206 62.100 -0.139 0.000 1.118 42 T CB -0.158 68.720 68.868 0.017 0.000 0.889 42 T HN 0.254 nan 8.240 nan 0.000 0.506 43 S N 0.638 116.277 115.700 -0.102 0.000 2.562 43 S HA 0.261 4.731 4.470 0.000 0.000 0.221 43 S C 0.670 175.240 174.600 -0.049 0.000 0.975 43 S CA -0.516 57.651 58.200 -0.056 0.000 0.918 43 S CB -0.745 62.428 63.200 -0.044 0.000 0.772 43 S HN 0.548 nan 8.310 nan 0.000 0.531 44 L N 2.642 123.815 121.223 -0.084 0.000 2.385 44 L HA 0.303 4.643 4.340 0.000 0.000 0.281 44 L C 0.506 177.401 176.870 0.041 0.000 1.106 44 L CA -0.236 54.593 54.840 -0.017 0.000 0.856 44 L CB 0.512 42.522 42.059 -0.081 0.000 1.186 44 L HN 0.153 nan 8.230 nan 0.000 0.453 45 K N 4.275 124.725 120.400 0.084 0.000 2.102 45 K HA 0.370 4.690 4.320 0.000 0.000 0.244 45 K C -2.267 174.436 176.600 0.172 0.000 1.021 45 K CA -1.647 54.694 56.287 0.089 0.000 0.913 45 K CB 0.386 32.920 32.500 0.057 0.000 1.062 45 K HN 0.238 nan 8.250 nan 0.000 0.485 46 P HA 0.101 nan 4.420 nan 0.000 0.272 46 P C -0.533 176.825 177.300 0.097 0.000 1.223 46 P CA -0.090 63.105 63.100 0.159 0.000 0.784 46 P CB 0.450 32.196 31.700 0.077 0.000 0.923 47 I N 1.289 121.893 120.570 0.057 0.000 2.474 47 I HA 0.192 4.362 4.170 0.000 0.000 0.287 47 I C 0.464 176.533 176.117 -0.081 0.000 1.048 47 I CA 0.663 61.901 61.300 -0.104 0.000 1.383 47 I CB 0.704 38.535 38.000 -0.282 0.000 1.412 47 I HN 0.204 nan 8.210 nan 0.000 0.531 48 S N 6.812 122.454 115.700 -0.097 0.000 2.659 48 S HA 0.656 5.127 4.470 0.000 0.000 0.312 48 S C -0.909 173.592 174.600 -0.165 0.000 1.114 48 S CA -0.656 57.479 58.200 -0.109 0.000 1.063 48 S CB 0.861 64.019 63.200 -0.071 0.000 0.996 48 S HN 0.456 nan 8.310 nan 0.000 0.478 49 V N 2.447 122.214 119.914 -0.245 0.000 2.555 49 V HA 0.926 5.047 4.120 0.000 0.000 0.302 49 V C -0.252 175.560 176.094 -0.469 0.000 1.038 49 V CA -0.520 61.528 62.300 -0.420 0.000 0.887 49 V CB 1.555 32.984 31.823 -0.657 0.000 0.991 49 V HN 0.752 nan 8.190 nan 0.000 0.434 50 S N 4.249 119.701 115.700 -0.413 0.000 2.721 50 S HA 0.618 5.088 4.470 0.000 0.000 0.264 50 S C -1.266 173.305 174.600 -0.047 0.000 1.161 50 S CA -0.431 57.626 58.200 -0.238 0.000 1.113 50 S CB 0.328 63.467 63.200 -0.102 0.000 1.079 50 S HN 0.774 nan 8.310 nan 0.000 0.479 51 Y N 2.976 123.245 120.300 -0.052 0.000 2.341 51 Y HA 0.447 4.997 4.550 0.000 0.000 0.337 51 Y C 0.630 176.525 175.900 -0.009 0.000 1.014 51 Y CA -1.324 56.746 58.100 -0.049 0.000 1.111 51 Y CB 1.110 39.510 38.460 -0.100 0.000 1.194 51 Y HN 0.489 nan 8.280 nan 0.000 0.462 52 N N 5.830 124.646 118.700 0.193 0.000 2.408 52 N HA 0.115 4.855 4.740 0.000 0.000 0.257 52 N C -1.802 173.821 175.510 0.190 0.000 1.064 52 N CA -2.212 50.925 53.050 0.144 0.000 0.952 52 N CB 1.416 39.974 38.487 0.118 0.000 1.093 52 N HN 0.367 nan 8.380 nan 0.000 0.490 53 P HA -0.126 nan 4.420 nan 0.000 0.223 53 P C 0.648 178.071 177.300 0.205 0.000 1.144 53 P CA 0.785 64.003 63.100 0.197 0.000 0.783 53 P CB 0.245 32.012 31.700 0.111 0.000 0.771 54 A N 0.223 123.139 122.820 0.160 0.000 2.167 54 A HA -0.036 4.284 4.320 0.000 0.000 0.214 54 A C 2.084 179.768 177.584 0.165 0.000 1.151 54 A CA 1.591 53.708 52.037 0.133 0.000 0.735 54 A CB -1.463 17.595 19.000 0.096 0.000 0.802 54 A HN 0.367 nan 8.150 nan 0.000 0.467 55 T N -2.278 112.425 114.554 0.247 0.000 3.088 55 T HA 0.413 4.763 4.350 0.000 0.000 0.259 55 T C 0.917 175.817 174.700 0.334 0.000 1.122 55 T CA 0.414 62.698 62.100 0.306 0.000 1.095 55 T CB -0.522 68.560 68.868 0.356 0.000 0.930 55 T HN 0.598 nan 8.240 nan 0.000 0.508 56 A N 1.252 124.227 122.820 0.258 0.000 2.520 56 A HA 0.383 4.703 4.320 0.000 0.000 0.245 56 A C 1.261 178.790 177.584 -0.091 0.000 1.072 56 A CA -0.059 51.866 52.037 -0.187 0.000 0.761 56 A CB 0.232 19.278 19.000 0.077 0.000 1.004 56 A HN 0.515 nan 8.150 nan 0.000 0.499 57 K N 1.149 121.445 120.400 -0.174 0.000 2.363 57 K HA 0.157 4.477 4.320 0.000 0.000 0.215 57 K C 0.357 176.964 176.600 0.012 0.000 1.179 57 K CA 1.031 57.300 56.287 -0.030 0.000 0.856 57 K CB 0.245 32.749 32.500 0.007 0.000 1.371 57 K HN 0.943 nan 8.250 nan 0.000 0.455 58 E N -0.198 119.994 120.200 -0.013 0.000 2.437 58 E HA 0.318 4.668 4.350 0.000 0.000 0.280 58 E C -1.542 175.016 176.600 -0.070 0.000 1.044 58 E CA -0.920 55.495 56.400 0.025 0.000 0.826 58 E CB 1.564 31.273 29.700 0.016 0.000 1.358 58 E HN 0.151 nan 8.360 nan 0.000 0.459 59 I N 1.585 122.111 120.570 -0.074 0.000 2.509 59 I HA 0.561 4.731 4.170 0.000 0.000 0.293 59 I C -1.486 174.551 176.117 -0.133 0.000 1.020 59 I CA -1.090 60.099 61.300 -0.185 0.000 1.088 59 I CB 1.069 38.907 38.000 -0.271 0.000 1.267 59 I HN 0.563 nan 8.210 nan 0.000 0.430 60 I N 6.436 126.886 120.570 -0.200 0.000 2.582 60 I HA 0.323 4.493 4.170 0.000 0.000 0.292 60 I C -0.706 175.279 176.117 -0.220 0.000 1.066 60 I CA -0.823 60.340 61.300 -0.229 0.000 1.053 60 I CB 1.975 39.784 38.000 -0.319 0.000 1.241 60 I HN 0.514 nan 8.210 nan 0.000 0.421 61 N N 5.076 123.704 118.700 -0.120 0.000 2.414 61 N HA 0.182 4.922 4.740 0.000 0.000 0.256 61 N C 0.095 175.548 175.510 -0.095 0.000 1.029 61 N CA -0.231 52.783 53.050 -0.060 0.000 0.948 61 N CB 1.747 40.218 38.487 -0.028 0.000 1.102 61 N HN 0.523 nan 8.380 nan 0.000 0.496 62 V N 1.700 121.527 119.914 -0.145 0.000 3.249 62 V HA 0.457 4.577 4.120 0.000 0.000 0.338 62 V C 1.354 177.418 176.094 -0.051 0.000 1.363 62 V CA 0.305 62.539 62.300 -0.111 0.000 1.205 62 V CB -0.357 31.378 31.823 -0.146 0.000 1.164 62 V HN 0.760 nan 8.190 nan 0.000 0.458 63 G N 2.193 110.987 108.800 -0.011 0.000 3.329 63 G HA2 -0.394 3.567 3.960 0.000 0.000 0.220 63 G HA3 -0.394 3.567 3.960 0.000 0.000 0.220 63 G C 1.065 176.043 174.900 0.129 0.000 1.358 63 G CA 0.847 45.999 45.100 0.087 0.000 0.856 63 G HN 0.961 nan 8.290 nan 0.000 0.551 64 H N 0.566 119.737 119.070 0.168 0.000 2.563 64 H HA 0.606 5.162 4.556 0.000 0.000 0.264 64 H C 1.130 176.449 175.328 -0.016 0.000 0.957 64 H CA 1.761 57.904 56.048 0.158 0.000 1.173 64 H CB 0.422 30.395 29.762 0.353 0.000 1.420 64 H HN 0.888 nan 8.280 nan 0.000 0.551 65 S N -0.352 115.098 115.700 -0.416 0.000 2.761 65 S HA 0.490 4.961 4.470 0.000 0.000 0.290 65 S C -2.014 172.540 174.600 -0.077 0.000 1.222 65 S CA -0.408 57.634 58.200 -0.262 0.000 0.954 65 S CB 0.461 63.343 63.200 -0.530 0.000 1.281 65 S HN 0.343 nan 8.310 nan 0.000 0.527 66 F N 0.779 120.650 119.950 -0.131 0.000 2.631 66 F HA 0.921 5.448 4.527 0.000 0.000 0.308 66 F C -1.033 174.695 175.800 -0.119 0.000 1.097 66 F CA -0.716 57.181 58.000 -0.172 0.000 0.952 66 F CB 0.973 39.936 39.000 -0.063 0.000 1.307 66 F HN 0.884 nan 8.300 nan 0.000 0.450 67 H N -0.408 118.555 119.070 -0.178 0.000 3.016 67 H HA 0.776 5.332 4.556 0.000 0.000 0.362 67 H C -2.199 172.948 175.328 -0.302 0.000 1.233 67 H CA -1.500 54.338 56.048 -0.350 0.000 1.124 67 H CB 1.422 31.012 29.762 -0.287 0.000 1.850 67 H HN 0.621 nan 8.280 nan 0.000 0.549 68 V N 2.851 122.525 119.914 -0.399 0.000 2.347 68 V HA 0.290 4.410 4.120 0.000 0.000 0.280 68 V C -0.390 175.536 176.094 -0.281 0.000 1.021 68 V CA -0.807 61.149 62.300 -0.573 0.000 0.847 68 V CB 0.818 31.885 31.823 -1.260 0.000 0.990 68 V HN 0.738 nan 8.190 nan 0.000 0.444 69 N N 3.678 122.300 118.700 -0.129 0.000 2.492 69 N HA 0.626 5.366 4.740 0.000 0.000 0.289 69 N C -0.918 174.533 175.510 -0.099 0.000 1.133 69 N CA -0.199 52.879 53.050 0.046 0.000 0.961 69 N CB 1.721 40.288 38.487 0.133 0.000 1.186 69 N HN 0.435 nan 8.380 nan 0.000 0.493 70 F N -0.067 119.951 119.950 0.114 0.000 2.561 70 F HA 0.284 4.811 4.527 0.000 0.000 0.321 70 F C 0.773 176.665 175.800 0.153 0.000 1.065 70 F CA -0.918 57.160 58.000 0.131 0.000 0.934 70 F CB 1.503 40.556 39.000 0.088 0.000 1.215 70 F HN 0.202 nan 8.300 nan 0.000 0.471 71 E N 1.569 121.946 120.200 0.295 0.000 2.366 71 E HA 0.040 4.390 4.350 0.000 0.000 0.266 71 E C -0.649 176.103 176.600 0.254 0.000 1.015 71 E CA 0.174 56.709 56.400 0.226 0.000 0.906 71 E CB 0.398 30.200 29.700 0.169 0.000 0.979 71 E HN 0.449 nan 8.360 nan 0.000 0.443 72 D N 2.598 123.156 120.400 0.263 0.000 2.788 72 D HA -0.054 4.587 4.640 0.000 0.000 0.289 72 D C 0.355 176.817 176.300 0.270 0.000 1.340 72 D CA -0.265 53.911 54.000 0.294 0.000 0.831 72 D CB -0.257 40.853 40.800 0.517 0.000 1.103 72 D HN 0.401 nan 8.370 nan 0.000 0.476 73 N N 0.628 119.437 118.700 0.182 0.000 2.416 73 N HA -0.091 4.649 4.740 0.000 0.000 0.177 73 N C -0.168 175.408 175.510 0.109 0.000 1.036 73 N CA 0.536 53.676 53.050 0.149 0.000 0.901 73 N CB 0.158 38.710 38.487 0.109 0.000 0.976 73 N HN 0.375 nan 8.380 nan 0.000 0.444 74 D N -1.291 119.155 120.400 0.077 0.000 2.732 74 D HA 0.235 4.875 4.640 0.000 0.000 0.292 74 D C -0.709 175.585 176.300 -0.011 0.000 1.135 74 D CA -0.814 53.204 54.000 0.030 0.000 1.071 74 D CB -0.080 40.740 40.800 0.034 0.000 1.457 74 D HN -0.243 nan 8.370 nan 0.000 0.547 75 N N -0.281 118.400 118.700 -0.031 0.000 2.758 75 N HA 0.173 4.913 4.740 0.000 0.000 0.293 75 N C 0.427 175.933 175.510 -0.007 0.000 1.273 75 N CA -0.032 52.987 53.050 -0.051 0.000 1.022 75 N CB 0.339 38.780 38.487 -0.077 0.000 1.334 75 N HN 0.303 nan 8.380 nan 0.000 0.519 76 R N -0.312 120.202 120.500 0.024 0.000 2.148 76 R HA 0.115 4.455 4.340 0.000 0.000 0.223 76 R C -0.031 176.313 176.300 0.074 0.000 1.088 76 R CA 0.710 56.840 56.100 0.049 0.000 0.985 76 R CB 0.278 30.620 30.300 0.070 0.000 0.880 76 R HN -0.040 nan 8.270 nan 0.000 0.451 77 S N 0.747 116.491 115.700 0.074 0.000 2.733 77 S HA 0.365 4.835 4.470 0.000 0.000 0.307 77 S C -0.628 174.051 174.600 0.132 0.000 1.127 77 S CA -0.790 57.494 58.200 0.141 0.000 1.097 77 S CB 1.710 64.922 63.200 0.019 0.000 1.003 77 S HN 0.124 nan 8.310 nan 0.000 0.477 78 V N 1.436 121.467 119.914 0.195 0.000 3.078 78 V HA 0.866 4.986 4.120 0.000 0.000 0.311 78 V C -1.197 174.969 176.094 0.120 0.000 1.138 78 V CA -1.186 61.185 62.300 0.119 0.000 1.007 78 V CB 1.855 33.673 31.823 -0.009 0.000 1.045 78 V HN 0.599 nan 8.190 nan 0.000 0.432 79 L N 2.789 124.003 121.223 -0.015 0.000 2.346 79 L HA 0.937 5.277 4.340 0.000 0.000 0.276 79 L C -0.408 176.375 176.870 -0.144 0.000 1.006 79 L CA -0.041 54.682 54.840 -0.196 0.000 0.817 79 L CB 1.495 43.143 42.059 -0.685 0.000 1.272 79 L HN 1.110 nan 8.230 nan 0.000 0.421 80 K N 2.941 123.288 120.400 -0.088 0.000 2.533 80 K HA 0.937 5.257 4.320 0.000 0.000 0.284 80 K C -0.248 176.378 176.600 0.043 0.000 1.025 80 K CA -0.597 55.699 56.287 0.015 0.000 0.900 80 K CB 1.154 33.658 32.500 0.007 0.000 1.519 80 K HN 1.118 nan 8.250 nan 0.000 0.432 81 G N -0.452 108.408 108.800 0.100 0.000 2.508 81 G HA2 0.215 4.175 3.960 0.000 0.000 0.220 81 G HA3 0.215 4.175 3.960 0.000 0.000 0.220 81 G C 0.558 175.482 174.900 0.041 0.000 1.287 81 G CA 0.292 45.427 45.100 0.058 0.000 0.916 81 G HN 1.788 nan 8.290 nan 0.000 0.574 82 G N -0.333 108.465 108.800 -0.004 0.000 2.611 82 G HA2 -0.068 3.892 3.960 0.000 0.000 0.301 82 G HA3 -0.068 3.892 3.960 0.000 0.000 0.301 82 G C -0.432 174.400 174.900 -0.113 0.000 1.233 82 G CA 1.768 46.833 45.100 -0.058 0.000 0.993 82 G HN 1.600 nan 8.290 nan 0.000 0.553 83 P HA 0.309 nan 4.420 nan 0.000 0.261 83 P C -0.155 176.872 177.300 -0.454 0.000 1.352 83 P CA 0.092 62.940 63.100 -0.419 0.000 0.891 83 P CB -0.144 31.271 31.700 -0.474 0.000 1.383 84 F N 0.161 120.104 119.950 -0.011 0.000 2.422 84 F HA 0.264 4.791 4.527 0.000 0.000 0.333 84 F C 1.708 177.538 175.800 0.050 0.000 1.095 84 F CA -0.605 57.419 58.000 0.040 0.000 1.038 84 F CB 1.429 40.463 39.000 0.055 0.000 1.156 84 F HN -0.251 nan 8.300 nan 0.000 0.483 85 S N -0.820 115.039 115.700 0.266 0.000 2.499 85 S HA 0.062 4.532 4.470 0.000 0.000 0.225 85 S C -0.006 174.662 174.600 0.114 0.000 1.050 85 S CA -0.208 58.075 58.200 0.137 0.000 0.928 85 S CB 0.024 63.276 63.200 0.087 0.000 0.803 85 S HN 0.509 nan 8.310 nan 0.000 0.506 86 D N 1.993 122.480 120.400 0.146 0.000 2.348 86 D HA 0.393 5.033 4.640 0.000 0.000 0.249 86 D C -0.307 175.983 176.300 -0.015 0.000 1.110 86 D CA 0.009 54.001 54.000 -0.013 0.000 0.967 86 D CB 1.306 42.000 40.800 -0.178 0.000 1.139 86 D HN 0.106 nan 8.370 nan 0.000 0.466 87 S N -0.072 115.533 115.700 -0.158 0.000 2.554 87 S HA 0.401 4.871 4.470 0.000 0.000 0.278 87 S C -1.260 173.144 174.600 -0.327 0.000 1.242 87 S CA -0.526 57.592 58.200 -0.136 0.000 1.051 87 S CB 0.175 63.294 63.200 -0.134 0.000 0.986 87 S HN 0.256 nan 8.310 nan 0.000 0.502 88 Y N 2.179 122.284 120.300 -0.325 0.000 2.364 88 Y HA 0.451 5.001 4.550 0.000 0.000 0.340 88 Y C 0.503 176.242 175.900 -0.268 0.000 0.975 88 Y CA -0.873 57.017 58.100 -0.351 0.000 1.089 88 Y CB 1.337 39.521 38.460 -0.461 0.000 1.192 88 Y HN 0.580 nan 8.280 nan 0.000 0.454 89 R N 3.596 123.898 120.500 -0.331 0.000 2.234 89 R HA 0.326 4.666 4.340 0.000 0.000 0.324 89 R C -0.902 175.346 176.300 -0.088 0.000 1.054 89 R CA -0.814 55.077 56.100 -0.349 0.000 0.912 89 R CB 0.481 30.273 30.300 -0.848 0.000 1.030 89 R HN 0.729 nan 8.270 nan 0.000 0.455 90 L N 6.193 127.401 121.223 -0.024 0.000 2.490 90 L HA 0.095 4.435 4.340 0.000 0.000 0.274 90 L C -0.161 176.682 176.870 -0.045 0.000 1.201 90 L CA 0.843 55.508 54.840 -0.292 0.000 0.869 90 L CB 0.418 42.042 42.059 -0.725 0.000 1.123 90 L HN 0.843 nan 8.230 nan 0.000 0.484 91 F N 1.479 121.333 119.950 -0.160 0.000 2.964 91 F HA 0.451 4.978 4.527 0.000 0.000 0.371 91 F C -0.053 175.857 175.800 0.183 0.000 1.026 91 F CA -0.200 57.873 58.000 0.121 0.000 1.106 91 F CB -0.258 38.915 39.000 0.288 0.000 1.135 91 F HN 0.552 nan 8.300 nan 0.000 0.557 92 Q N 1.000 120.487 119.800 -0.521 0.000 2.721 92 Q HA 0.449 4.789 4.340 0.000 0.000 0.282 92 Q C -2.165 173.687 176.000 -0.246 0.000 0.932 92 Q CA -0.786 54.842 55.803 -0.291 0.000 0.816 92 Q CB 2.711 31.148 28.738 -0.501 0.000 1.506 92 Q HN 0.351 nan 8.270 nan 0.000 0.399 93 F N 1.000 120.863 119.950 -0.145 0.000 2.641 93 F HA 0.779 5.306 4.527 0.000 0.000 0.308 93 F C -1.268 174.361 175.800 -0.285 0.000 1.105 93 F CA -0.619 57.208 58.000 -0.287 0.000 0.964 93 F CB 1.562 40.429 39.000 -0.222 0.000 1.294 93 F HN 0.718 nan 8.300 nan 0.000 0.442 94 H N 0.359 119.285 119.070 -0.240 0.000 2.933 94 H HA 0.638 5.194 4.556 0.000 0.000 0.310 94 H C -2.239 172.681 175.328 -0.681 0.000 1.351 94 H CA -1.155 54.574 56.048 -0.532 0.000 1.137 94 H CB 1.937 31.420 29.762 -0.465 0.000 1.853 94 H HN 0.690 nan 8.280 nan 0.000 0.539 95 F N -0.339 119.422 119.950 -0.316 0.000 2.611 95 F HA 0.505 5.032 4.527 0.000 0.000 0.324 95 F C 0.144 175.656 175.800 -0.479 0.000 1.061 95 F CA -0.736 57.094 58.000 -0.284 0.000 0.954 95 F CB 2.074 40.891 39.000 -0.306 0.000 1.301 95 F HN 0.381 nan 8.300 nan 0.000 0.482 96 H N -0.169 118.900 119.070 -0.002 0.000 2.637 96 H HA 0.382 4.938 4.556 0.000 0.000 0.363 96 H C -1.526 173.803 175.328 0.002 0.000 1.131 96 H CA -0.876 55.036 56.048 -0.225 0.000 1.183 96 H CB 2.374 32.024 29.762 -0.187 0.000 1.637 96 H HN 0.796 nan 8.280 nan 0.000 0.531 97 W N 1.023 122.330 121.300 0.011 0.000 3.018 97 W HA 0.677 5.337 4.660 0.000 0.000 0.352 97 W C -0.856 175.653 176.519 -0.017 0.000 1.230 97 W CA -1.286 56.065 57.345 0.010 0.000 1.162 97 W CB 0.450 29.925 29.460 0.025 0.000 1.483 97 W HN 0.717 nan 8.180 nan 0.000 0.584 98 G N -0.236 108.662 108.800 0.162 0.000 2.932 98 G HA2 0.427 4.387 3.960 0.000 0.000 0.283 98 G HA3 0.427 4.387 3.960 0.000 0.000 0.283 98 G C 0.420 175.349 174.900 0.048 0.000 1.336 98 G CA -0.383 44.628 45.100 -0.148 0.000 1.056 98 G HN 0.986 nan 8.290 nan 0.000 0.522 99 S N -1.557 114.163 115.700 0.033 0.000 2.402 99 S HA 0.031 4.501 4.470 0.000 0.000 0.229 99 S C 1.270 175.962 174.600 0.153 0.000 1.021 99 S CA 1.562 59.899 58.200 0.227 0.000 0.974 99 S CB -0.561 62.823 63.200 0.307 0.000 0.800 99 S HN 1.167 nan 8.310 nan 0.000 0.484 100 T N -1.564 113.034 114.554 0.075 0.000 2.858 100 T HA 0.507 4.857 4.350 0.000 0.000 0.285 100 T C 0.193 174.912 174.700 0.031 0.000 1.052 100 T CA -0.870 61.292 62.100 0.102 0.000 1.009 100 T CB 0.952 69.936 68.868 0.193 0.000 1.241 100 T HN -0.041 nan 8.240 nan 0.000 0.542 101 N N 0.249 118.991 118.700 0.069 0.000 2.409 101 N HA 0.005 4.745 4.740 0.000 0.000 0.179 101 N C 1.273 176.832 175.510 0.082 0.000 1.032 101 N CA 0.556 53.645 53.050 0.065 0.000 0.898 101 N CB -0.354 38.168 38.487 0.057 0.000 0.971 101 N HN 0.628 nan 8.380 nan 0.000 0.441 102 E N 0.368 120.646 120.200 0.130 0.000 2.409 102 E HA -0.062 4.288 4.350 0.000 0.000 0.198 102 E C 0.241 176.968 176.600 0.211 0.000 1.024 102 E CA 0.744 57.230 56.400 0.143 0.000 0.861 102 E CB -0.124 29.658 29.700 0.136 0.000 0.788 102 E HN 0.575 nan 8.360 nan 0.000 0.521 103 H N -4.326 114.780 119.070 0.060 0.000 3.042 103 H HA 0.590 5.146 4.556 0.000 0.000 0.346 103 H C 0.470 175.870 175.328 0.120 0.000 1.294 103 H CA -0.398 55.691 56.048 0.068 0.000 1.141 103 H CB 1.072 30.853 29.762 0.031 0.000 1.872 103 H HN -0.019 nan 8.280 nan 0.000 0.541 104 G N 0.908 109.730 108.800 0.036 0.000 3.751 104 G HA2 -0.085 3.876 3.960 0.000 0.000 0.216 104 G HA3 -0.085 3.876 3.960 0.000 0.000 0.216 104 G C 0.144 175.117 174.900 0.122 0.000 0.911 104 G CA 0.251 45.369 45.100 0.029 0.000 0.869 104 G HN 0.995 nan 8.290 nan 0.000 0.462 105 S N 0.317 116.118 115.700 0.168 0.000 2.600 105 S HA 0.512 4.982 4.470 0.000 0.000 0.265 105 S C 0.802 175.455 174.600 0.088 0.000 1.325 105 S CA 0.665 58.966 58.200 0.168 0.000 1.002 105 S CB 2.027 65.377 63.200 0.250 0.000 0.921 105 S HN 0.314 nan 8.310 nan 0.000 0.554 106 E N 0.436 120.657 120.200 0.035 0.000 2.110 106 E HA 0.058 4.408 4.350 0.000 0.000 0.193 106 E C -0.077 176.433 176.600 -0.150 0.000 0.950 106 E CA 0.378 56.721 56.400 -0.096 0.000 0.840 106 E CB -0.138 29.436 29.700 -0.209 0.000 0.809 106 E HN 0.768 nan 8.360 nan 0.000 0.465 107 H N 0.524 119.571 119.070 -0.038 0.000 2.607 107 H HA 0.164 4.720 4.556 0.000 0.000 0.367 107 H C 0.089 175.421 175.328 0.007 0.000 1.181 107 H CA 0.453 56.463 56.048 -0.063 0.000 1.402 107 H CB 1.009 30.733 29.762 -0.065 0.000 1.474 107 H HN 0.023 nan 8.280 nan 0.000 0.596 108 T N -1.289 113.311 114.554 0.078 0.000 2.906 108 T HA 0.634 4.985 4.350 0.000 0.000 0.295 108 T C -1.039 173.673 174.700 0.019 0.000 1.075 108 T CA -0.989 61.165 62.100 0.091 0.000 1.005 108 T CB 1.158 70.047 68.868 0.035 0.000 1.136 108 T HN 0.283 nan 8.240 nan 0.000 0.498 109 V N 2.289 122.242 119.914 0.065 0.000 2.443 109 V HA 0.392 4.512 4.120 0.000 0.000 0.293 109 V C -0.454 175.638 176.094 -0.002 0.000 1.021 109 V CA -0.646 61.630 62.300 -0.041 0.000 0.848 109 V CB 0.982 32.819 31.823 0.024 0.000 0.998 109 V HN 1.132 nan 8.190 nan 0.000 0.424 110 D N 4.342 124.703 120.400 -0.065 0.000 2.751 110 D HA -0.206 4.435 4.640 0.000 0.000 0.233 110 D C 1.383 177.673 176.300 -0.016 0.000 1.149 110 D CA 1.782 55.762 54.000 -0.034 0.000 0.682 110 D CB -1.009 39.792 40.800 0.001 0.000 1.068 110 D HN 1.410 nan 8.370 nan 0.000 0.429 111 G N -2.133 106.653 108.800 -0.023 0.000 2.234 111 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 111 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 111 G C 0.484 175.385 174.900 0.000 0.000 0.987 111 G CA 0.274 45.364 45.100 -0.017 0.000 0.625 111 G HN 0.629 nan 8.290 nan 0.000 0.532 112 V N 1.937 121.864 119.914 0.022 0.000 2.470 112 V HA 0.356 4.476 4.120 0.000 0.000 0.276 112 V C 0.689 176.811 176.094 0.047 0.000 1.040 112 V CA 0.237 62.537 62.300 0.001 0.000 1.008 112 V CB 1.184 32.997 31.823 -0.016 0.000 0.990 112 V HN 0.367 nan 8.190 nan 0.000 0.477 113 K N 4.936 125.335 120.400 -0.001 0.000 2.156 113 K HA 0.531 4.851 4.320 0.000 0.000 0.271 113 K C -1.018 175.584 176.600 0.004 0.000 0.995 113 K CA -0.400 55.936 56.287 0.082 0.000 0.890 113 K CB 1.290 33.841 32.500 0.085 0.000 1.073 113 K HN 0.512 nan 8.250 nan 0.000 0.454 114 Y N -0.034 120.326 120.300 0.100 0.000 2.480 114 Y HA 0.046 4.596 4.550 0.000 0.000 0.323 114 Y C 1.729 177.698 175.900 0.115 0.000 1.267 114 Y CA -0.130 58.036 58.100 0.110 0.000 1.336 114 Y CB 1.521 40.056 38.460 0.125 0.000 1.361 114 Y HN 0.631 nan 8.280 nan 0.000 0.518 115 S N 0.100 115.961 115.700 0.268 0.000 2.387 115 S HA 0.154 4.625 4.470 0.000 0.000 0.226 115 S C 0.322 175.061 174.600 0.231 0.000 1.026 115 S CA 1.013 59.331 58.200 0.196 0.000 0.972 115 S CB -0.109 63.196 63.200 0.174 0.000 0.814 115 S HN 0.661 nan 8.310 nan 0.000 0.477 116 A N 0.220 123.211 122.820 0.285 0.000 2.529 116 A HA 0.786 5.107 4.320 0.000 0.000 0.296 116 A C -1.420 176.328 177.584 0.273 0.000 1.205 116 A CA -0.669 51.551 52.037 0.305 0.000 0.671 116 A CB 1.320 20.548 19.000 0.379 0.000 1.301 116 A HN 0.146 nan 8.150 nan 0.000 0.450 117 E N -0.501 119.854 120.200 0.258 0.000 2.335 117 E HA 0.493 4.843 4.350 0.000 0.000 0.280 117 E C -2.143 174.515 176.600 0.098 0.000 0.918 117 E CA -0.612 55.886 56.400 0.163 0.000 0.765 117 E CB 1.857 31.605 29.700 0.081 0.000 1.218 117 E HN 0.809 nan 8.360 nan 0.000 0.425 118 L N 4.184 125.459 121.223 0.088 0.000 2.309 118 L HA 0.489 4.829 4.340 0.000 0.000 0.282 118 L C -1.527 175.318 176.870 -0.042 0.000 1.036 118 L CA -0.055 54.715 54.840 -0.117 0.000 0.806 118 L CB 1.120 43.157 42.059 -0.037 0.000 1.220 118 L HN 0.640 nan 8.230 nan 0.000 0.429 119 H N 3.865 122.763 119.070 -0.287 0.000 2.589 119 H HA 0.578 5.134 4.556 0.000 0.000 0.335 119 H C -1.162 173.957 175.328 -0.349 0.000 1.019 119 H CA -1.124 54.788 56.048 -0.227 0.000 1.213 119 H CB 1.907 31.510 29.762 -0.266 0.000 1.472 119 H HN 0.443 nan 8.280 nan 0.000 0.508 120 V N 3.145 123.007 119.914 -0.086 0.000 2.334 120 V HA 0.452 4.572 4.120 0.000 0.000 0.281 120 V C 0.094 175.989 176.094 -0.332 0.000 1.016 120 V CA -0.649 61.531 62.300 -0.199 0.000 0.832 120 V CB 0.952 32.717 31.823 -0.097 0.000 0.999 120 V HN 0.845 nan 8.190 nan 0.000 0.439 121 A N 4.417 126.894 122.820 -0.572 0.000 2.306 121 A HA 0.887 5.207 4.320 0.000 0.000 0.314 121 A C -0.649 176.466 177.584 -0.781 0.000 1.164 121 A CA -0.297 51.379 52.037 -0.603 0.000 0.822 121 A CB 0.510 19.097 19.000 -0.688 0.000 1.130 121 A HN 0.965 nan 8.150 nan 0.000 0.496 122 H N 0.145 119.253 119.070 0.063 0.000 2.928 122 H HA 0.687 5.244 4.556 0.000 0.000 0.371 122 H C -0.879 174.781 175.328 0.552 0.000 1.186 122 H CA -0.594 55.636 56.048 0.304 0.000 1.134 122 H CB 1.169 30.953 29.762 0.036 0.000 1.824 122 H HN 0.892 nan 8.280 nan 0.000 0.554 123 W N 0.467 122.023 121.300 0.427 0.000 2.864 123 W HA 0.432 5.093 4.660 0.000 0.000 0.343 123 W C -0.960 175.577 176.519 0.030 0.000 1.109 123 W CA -0.931 56.535 57.345 0.200 0.000 1.192 123 W CB 1.120 30.515 29.460 -0.108 0.000 1.426 123 W HN 0.676 nan 8.180 nan 0.000 0.529 124 N N 1.838 120.611 118.700 0.123 0.000 2.410 124 N HA -0.015 4.726 4.740 0.000 0.000 0.281 124 N C 1.157 176.587 175.510 -0.134 0.000 1.241 124 N CA 0.276 53.030 53.050 -0.493 0.000 0.998 124 N CB 0.620 38.936 38.487 -0.285 0.000 1.376 124 N HN 0.453 nan 8.380 nan 0.000 0.490 125 S N 1.698 117.092 115.700 -0.510 0.000 2.593 125 S HA 0.054 4.524 4.470 0.000 0.000 0.217 125 S C 1.592 176.048 174.600 -0.240 0.000 0.966 125 S CA 0.061 58.020 58.200 -0.400 0.000 0.914 125 S CB 0.457 63.199 63.200 -0.763 0.000 0.776 125 S HN 0.558 nan 8.310 nan 0.000 0.523 126 A N 2.247 124.877 122.820 -0.317 0.000 1.975 126 A HA 0.193 4.513 4.320 0.000 0.000 0.215 126 A C 2.144 179.565 177.584 -0.272 0.000 1.170 126 A CA 0.568 52.450 52.037 -0.258 0.000 0.656 126 A CB -0.083 18.759 19.000 -0.264 0.000 0.821 126 A HN 0.488 nan 8.150 nan 0.000 0.449 127 K N -2.128 118.018 120.400 -0.423 0.000 2.399 127 K HA 0.227 4.548 4.320 0.000 0.000 0.196 127 K C -0.753 175.365 176.600 -0.803 0.000 1.103 127 K CA 0.143 56.025 56.287 -0.675 0.000 0.986 127 K CB 0.505 32.404 32.500 -1.002 0.000 0.952 127 K HN 0.488 nan 8.250 nan 0.000 0.541 128 Y N 0.063 120.399 120.300 0.061 0.000 2.630 128 Y HA 0.147 4.698 4.550 0.000 0.000 0.337 128 Y C 1.153 177.187 175.900 0.224 0.000 1.051 128 Y CA -1.325 56.834 58.100 0.099 0.000 1.121 128 Y CB 1.530 40.033 38.460 0.072 0.000 1.299 128 Y HN -0.121 nan 8.280 nan 0.000 0.498 129 S N -1.399 114.461 115.700 0.267 0.000 2.578 129 S HA 0.425 4.895 4.470 0.000 0.000 0.231 129 S C -0.198 174.413 174.600 0.018 0.000 0.994 129 S CA 0.238 58.569 58.200 0.217 0.000 0.956 129 S CB -0.355 62.906 63.200 0.102 0.000 0.870 129 S HN 0.672 nan 8.310 nan 0.000 0.494 130 S N 0.027 115.445 115.700 -0.471 0.000 2.578 130 S HA 0.498 4.968 4.470 0.000 0.000 0.272 130 S C 0.069 173.749 174.600 -1.532 0.000 1.145 130 S CA -0.696 56.898 58.200 -1.009 0.000 0.835 130 S CB 0.812 63.737 63.200 -0.458 0.000 1.104 130 S HN 0.213 nan 8.310 nan 0.000 0.458 131 L N 2.162 122.345 121.223 -1.733 0.000 2.017 131 L HA 0.186 4.527 4.340 0.000 0.000 0.208 131 L C 2.672 179.093 176.870 -0.749 0.000 1.073 131 L CA 2.817 56.789 54.840 -1.447 0.000 0.745 131 L CB -1.359 39.954 42.059 -1.244 0.000 0.894 131 L HN 1.030 nan 8.230 nan 0.000 0.432 132 A N -0.684 121.806 122.820 -0.549 0.000 1.917 132 A HA -0.324 3.996 4.320 0.000 0.000 0.219 132 A C 2.369 179.755 177.584 -0.329 0.000 1.182 132 A CA 2.206 54.041 52.037 -0.336 0.000 0.633 132 A CB -0.827 18.027 19.000 -0.244 0.000 0.819 132 A HN 0.692 nan 8.150 nan 0.000 0.448 133 E N -0.530 119.444 120.200 -0.376 0.000 2.028 133 E HA -0.030 4.320 4.350 0.000 0.000 0.190 133 E C 2.136 178.421 176.600 -0.525 0.000 0.984 133 E CA 0.845 57.034 56.400 -0.353 0.000 0.800 133 E CB -0.236 29.320 29.700 -0.240 0.000 0.758 133 E HN 0.511 nan 8.360 nan 0.000 0.448 134 A N 1.095 123.569 122.820 -0.576 0.000 2.067 134 A HA 0.015 4.336 4.320 0.000 0.000 0.219 134 A C 2.313 179.662 177.584 -0.391 0.000 1.158 134 A CA 1.333 52.989 52.037 -0.636 0.000 0.661 134 A CB -0.546 18.366 19.000 -0.145 0.000 0.801 134 A HN 0.398 nan 8.150 nan 0.000 0.452 135 A N 0.419 123.038 122.820 -0.335 0.000 1.986 135 A HA -0.143 4.177 4.320 0.000 0.000 0.220 135 A C 2.293 179.746 177.584 -0.219 0.000 1.171 135 A CA 2.297 54.222 52.037 -0.187 0.000 0.640 135 A CB -0.669 18.259 19.000 -0.121 0.000 0.811 135 A HN 1.084 nan 8.150 nan 0.000 0.451 136 S N -1.854 113.583 115.700 -0.438 0.000 2.540 136 S HA 0.217 4.688 4.470 0.000 0.000 0.218 136 S C 0.381 174.764 174.600 -0.361 0.000 0.977 136 S CA -0.482 57.341 58.200 -0.628 0.000 0.918 136 S CB 0.207 62.913 63.200 -0.824 0.000 0.806 136 S HN 0.261 nan 8.310 nan 0.000 0.496 137 K N 1.838 122.051 120.400 -0.312 0.000 2.249 137 K HA 0.533 4.853 4.320 0.000 0.000 0.280 137 K C 1.281 177.851 176.600 -0.050 0.000 1.033 137 K CA 0.255 56.419 56.287 -0.204 0.000 0.946 137 K CB 1.080 33.364 32.500 -0.360 0.000 1.005 137 K HN 0.172 nan 8.250 nan 0.000 0.469 138 A N 2.543 125.369 122.820 0.010 0.000 1.986 138 A HA -0.198 4.122 4.320 0.000 0.000 0.220 138 A C 1.010 178.661 177.584 0.112 0.000 1.171 138 A CA 2.195 54.267 52.037 0.060 0.000 0.640 138 A CB -0.305 18.735 19.000 0.066 0.000 0.811 138 A HN 0.783 nan 8.150 nan 0.000 0.451 139 D N -1.843 118.658 120.400 0.168 0.000 2.501 139 D HA 0.241 4.881 4.640 0.000 0.000 0.226 139 D C 1.169 177.689 176.300 0.367 0.000 1.198 139 D CA 0.577 54.736 54.000 0.266 0.000 0.830 139 D CB -0.607 40.354 40.800 0.268 0.000 1.014 139 D HN 0.219 nan 8.370 nan 0.000 0.496 140 G N 0.198 109.150 108.800 0.252 0.000 2.494 140 G HA2 0.186 4.146 3.960 0.000 0.000 0.216 140 G HA3 0.186 4.146 3.960 0.000 0.000 0.216 140 G C 0.637 175.743 174.900 0.343 0.000 1.140 140 G CA 0.115 45.368 45.100 0.255 0.000 0.801 140 G HN 0.261 nan 8.290 nan 0.000 0.536 141 L N 0.066 121.437 121.223 0.247 0.000 2.354 141 L HA 0.765 5.105 4.340 0.000 0.000 0.269 141 L C -0.648 176.193 176.870 -0.049 0.000 1.005 141 L CA -1.118 53.837 54.840 0.192 0.000 0.819 141 L CB 2.470 44.590 42.059 0.101 0.000 1.311 141 L HN 0.007 nan 8.230 nan 0.000 0.423 142 A N 2.372 125.088 122.820 -0.173 0.000 2.385 142 A HA 0.762 5.082 4.320 0.000 0.000 0.290 142 A C -1.171 176.268 177.584 -0.240 0.000 1.094 142 A CA -0.433 51.339 52.037 -0.442 0.000 0.729 142 A CB 1.545 19.808 19.000 -1.228 0.000 1.194 142 A HN 0.352 nan 8.150 nan 0.000 0.442 143 V N 3.976 123.630 119.914 -0.434 0.000 2.487 143 V HA 0.417 4.537 4.120 0.000 0.000 0.298 143 V C -0.211 175.740 176.094 -0.238 0.000 1.028 143 V CA -0.344 61.694 62.300 -0.438 0.000 0.860 143 V CB 1.639 32.854 31.823 -1.013 0.000 0.991 143 V HN 0.792 nan 8.190 nan 0.000 0.427 144 I N 3.731 124.293 120.570 -0.013 0.000 2.365 144 I HA 0.576 4.746 4.170 0.000 0.000 0.291 144 I C 0.888 177.128 176.117 0.204 0.000 1.004 144 I CA 0.121 61.472 61.300 0.085 0.000 1.311 144 I CB 1.379 39.431 38.000 0.088 0.000 1.401 144 I HN 0.746 nan 8.210 nan 0.000 0.491 145 G N 5.531 114.508 108.800 0.295 0.000 2.416 145 G HA2 0.611 4.572 3.960 0.000 0.000 0.324 145 G HA3 0.611 4.572 3.960 0.000 0.000 0.324 145 G C -1.080 173.958 174.900 0.231 0.000 1.194 145 G CA -0.322 45.013 45.100 0.392 0.000 0.922 145 G HN 0.353 nan 8.290 nan 0.000 0.467 146 V N 3.554 123.589 119.914 0.202 0.000 2.444 146 V HA 0.348 4.468 4.120 0.000 0.000 0.294 146 V C 0.186 176.341 176.094 0.102 0.000 1.022 146 V CA -0.687 61.686 62.300 0.121 0.000 0.850 146 V CB 1.465 33.347 31.823 0.099 0.000 0.992 146 V HN 0.644 nan 8.190 nan 0.000 0.426 147 L N 5.520 126.749 121.223 0.010 0.000 2.416 147 L HA 0.434 4.775 4.340 0.000 0.000 0.272 147 L C -0.000 176.854 176.870 -0.026 0.000 1.161 147 L CA 0.259 55.036 54.840 -0.104 0.000 0.845 147 L CB 0.635 42.367 42.059 -0.544 0.000 1.119 147 L HN 0.532 nan 8.230 nan 0.000 0.464 148 M N 4.537 124.213 119.600 0.128 0.000 2.114 148 M HA 0.333 4.814 4.480 0.000 0.000 0.332 148 M C -0.422 176.071 176.300 0.321 0.000 1.014 148 M CA -0.269 55.161 55.300 0.217 0.000 0.956 148 M CB 1.640 34.402 32.600 0.271 0.000 1.551 148 M HN 0.382 nan 8.290 nan 0.000 0.427 149 K N 3.165 123.755 120.400 0.317 0.000 2.234 149 K HA 0.422 4.742 4.320 0.000 0.000 0.277 149 K C -0.753 175.963 176.600 0.194 0.000 1.038 149 K CA -0.512 55.983 56.287 0.347 0.000 0.888 149 K CB 1.503 34.228 32.500 0.376 0.000 1.091 149 K HN 0.582 nan 8.250 nan 0.000 0.467 150 V N 4.631 124.635 119.914 0.151 0.000 2.673 150 V HA 0.365 4.486 4.120 0.000 0.000 0.303 150 V C 0.538 176.676 176.094 0.073 0.000 1.046 150 V CA 1.829 64.187 62.300 0.096 0.000 1.126 150 V CB 0.341 32.209 31.823 0.074 0.000 0.934 150 V HN 1.103 nan 8.190 nan 0.000 0.487 151 G N 5.689 114.522 108.800 0.056 0.000 2.600 151 G HA2 0.127 4.087 3.960 0.000 0.000 0.072 151 G HA3 0.127 4.087 3.960 0.000 0.000 0.072 151 G C -0.551 174.367 174.900 0.030 0.000 1.051 151 G CA -0.521 44.605 45.100 0.043 0.000 1.230 151 G HN 0.581 nan 8.290 nan 0.000 0.547 152 E N 1.203 121.422 120.200 0.032 0.000 2.398 152 E HA 0.496 4.846 4.350 0.000 0.000 0.263 152 E C 0.758 177.369 176.600 0.018 0.000 1.046 152 E CA 0.322 56.735 56.400 0.022 0.000 0.908 152 E CB 1.190 30.905 29.700 0.025 0.000 0.963 152 E HN 0.792 nan 8.360 nan 0.000 0.431 153 A N 3.420 126.243 122.820 0.004 0.000 2.498 153 A HA -0.010 4.310 4.320 0.000 0.000 0.239 153 A C 0.495 178.085 177.584 0.010 0.000 1.068 153 A CA -0.153 51.880 52.037 -0.007 0.000 0.766 153 A CB 0.026 19.014 19.000 -0.021 0.000 1.003 153 A HN 0.467 nan 8.150 nan 0.000 0.497 154 N N 2.969 121.676 118.700 0.012 0.000 2.485 154 N HA 0.263 5.003 4.740 0.000 0.000 0.243 154 N C -1.778 173.757 175.510 0.041 0.000 0.987 154 N CA -2.146 50.929 53.050 0.040 0.000 0.940 154 N CB 1.458 39.985 38.487 0.067 0.000 1.122 154 N HN 0.335 nan 8.380 nan 0.000 0.509 155 P HA -0.099 nan 4.420 nan 0.000 0.225 155 P C 0.657 178.014 177.300 0.095 0.000 1.148 155 P CA 0.760 63.892 63.100 0.053 0.000 0.779 155 P CB 0.576 32.302 31.700 0.044 0.000 0.780 156 K N -0.020 120.452 120.400 0.121 0.000 2.211 156 K HA 0.041 4.362 4.320 0.000 0.000 0.203 156 K C 2.067 178.828 176.600 0.269 0.000 1.050 156 K CA 0.685 57.086 56.287 0.191 0.000 0.945 156 K CB -0.614 31.989 32.500 0.172 0.000 0.732 156 K HN 0.335 nan 8.250 nan 0.000 0.451 157 L N 0.859 122.196 121.223 0.191 0.000 2.492 157 L HA -0.079 4.261 4.340 0.000 0.000 0.223 157 L C 2.416 179.349 176.870 0.104 0.000 1.132 157 L CA 0.162 55.106 54.840 0.174 0.000 0.850 157 L CB -0.264 41.826 42.059 0.052 0.000 0.966 157 L HN 0.094 nan 8.230 nan 0.000 0.454 158 Q N 1.683 121.538 119.800 0.092 0.000 1.978 158 Q HA -0.327 4.014 4.340 0.000 0.000 0.211 158 Q C 2.128 178.163 176.000 0.058 0.000 1.013 158 Q CA 2.355 58.190 55.803 0.052 0.000 0.869 158 Q CB -0.235 28.542 28.738 0.065 0.000 0.953 158 Q HN 0.295 nan 8.270 nan 0.000 0.415 159 K N -1.009 119.455 120.400 0.107 0.000 2.074 159 K HA -0.155 4.165 4.320 0.000 0.000 0.209 159 K C 1.919 178.614 176.600 0.158 0.000 1.048 159 K CA 1.649 57.985 56.287 0.082 0.000 0.926 159 K CB -0.153 32.374 32.500 0.044 0.000 0.713 159 K HN 0.212 nan 8.250 nan 0.000 0.444 160 V N 1.697 121.717 119.914 0.176 0.000 2.295 160 V HA -0.258 3.862 4.120 0.000 0.000 0.246 160 V C 2.347 178.460 176.094 0.032 0.000 1.049 160 V CA 1.651 64.070 62.300 0.198 0.000 1.024 160 V CB -0.376 31.656 31.823 0.349 0.000 0.648 160 V HN 0.329 nan 8.190 nan 0.000 0.447 161 L N -0.164 121.036 121.223 -0.038 0.000 2.083 161 L HA -0.172 4.168 4.340 0.000 0.000 0.209 161 L C 2.243 179.033 176.870 -0.134 0.000 1.083 161 L CA 1.453 56.190 54.840 -0.171 0.000 0.752 161 L CB -0.731 41.191 42.059 -0.229 0.000 0.899 161 L HN 0.341 nan 8.230 nan 0.000 0.433 162 D N 0.099 120.462 120.400 -0.061 0.000 2.310 162 D HA -0.083 4.557 4.640 0.000 0.000 0.212 162 D C 2.008 178.287 176.300 -0.036 0.000 0.965 162 D CA 1.139 55.110 54.000 -0.049 0.000 0.879 162 D CB 0.202 40.989 40.800 -0.021 0.000 0.921 162 D HN 0.314 nan 8.370 nan 0.000 0.510 163 A N 0.072 122.888 122.820 -0.007 0.000 2.132 163 A HA 0.075 4.396 4.320 0.000 0.000 0.213 163 A C 2.172 179.697 177.584 -0.098 0.000 1.154 163 A CA 0.017 52.063 52.037 0.015 0.000 0.753 163 A CB -0.321 18.801 19.000 0.203 0.000 0.826 163 A HN 0.163 nan 8.150 nan 0.000 0.469 164 L N 0.011 121.116 121.223 -0.196 0.000 2.191 164 L HA -0.252 4.088 4.340 0.000 0.000 0.212 164 L C 2.648 179.415 176.870 -0.172 0.000 1.103 164 L CA 1.475 56.152 54.840 -0.272 0.000 0.769 164 L CB -0.578 41.266 42.059 -0.358 0.000 0.908 164 L HN 0.594 nan 8.230 nan 0.000 0.438 165 Q N 0.377 120.102 119.800 -0.124 0.000 2.364 165 Q HA -0.098 4.242 4.340 0.000 0.000 0.209 165 Q C 1.801 177.759 176.000 -0.070 0.000 0.977 165 Q CA 1.523 57.272 55.803 -0.090 0.000 0.885 165 Q CB -0.559 28.135 28.738 -0.073 0.000 0.941 165 Q HN 0.362 nan 8.270 nan 0.000 0.464 166 A N 0.997 123.776 122.820 -0.068 0.000 2.267 166 A HA 0.329 4.650 4.320 0.000 0.000 0.213 166 A C 1.231 178.783 177.584 -0.054 0.000 1.192 166 A CA 0.300 52.308 52.037 -0.048 0.000 0.851 166 A CB -0.118 18.864 19.000 -0.030 0.000 0.881 166 A HN 0.567 nan 8.150 nan 0.000 0.494 167 I N -5.668 114.854 120.570 -0.080 0.000 2.979 167 I HA 0.384 4.554 4.170 0.000 0.000 0.337 167 I C 0.680 176.750 176.117 -0.077 0.000 1.453 167 I CA -0.535 60.718 61.300 -0.077 0.000 0.891 167 I CB 0.584 38.526 38.000 -0.097 0.000 1.887 167 I HN -0.278 nan 8.210 nan 0.000 0.546 168 K N 1.694 122.056 120.400 -0.063 0.000 2.103 168 K HA -0.027 4.293 4.320 0.000 0.000 0.207 168 K C 0.978 177.564 176.600 -0.022 0.000 1.048 168 K CA 1.725 57.982 56.287 -0.049 0.000 0.930 168 K CB -0.211 32.264 32.500 -0.042 0.000 0.716 168 K HN 0.742 nan 8.250 nan 0.000 0.444 169 T N -1.543 113.001 114.554 -0.016 0.000 2.950 169 T HA 0.334 4.684 4.350 0.000 0.000 0.288 169 T C -0.179 174.522 174.700 0.000 0.000 1.035 169 T CA -1.029 61.071 62.100 -0.000 0.000 1.028 169 T CB 2.336 71.204 68.868 0.001 0.000 1.109 169 T HN -0.055 nan 8.240 nan 0.000 0.514 170 K N 0.224 120.632 120.400 0.013 0.000 2.511 170 K HA 0.306 4.626 4.320 0.000 0.000 0.280 170 K C 1.451 178.052 176.600 0.001 0.000 1.008 170 K CA 1.419 57.714 56.287 0.013 0.000 1.050 170 K CB -0.730 31.787 32.500 0.029 0.000 0.889 170 K HN 1.106 nan 8.250 nan 0.000 0.484 171 G N 3.145 111.940 108.800 -0.007 0.000 2.258 171 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 171 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 171 G C -0.230 174.659 174.900 -0.019 0.000 1.006 171 G CA 0.110 45.204 45.100 -0.009 0.000 0.620 171 G HN 0.601 nan 8.290 nan 0.000 0.511 172 K N 1.364 121.750 120.400 -0.024 0.000 2.295 172 K HA 0.494 4.814 4.320 0.000 0.000 0.270 172 K C 0.710 177.286 176.600 -0.041 0.000 1.011 172 K CA 0.212 56.482 56.287 -0.028 0.000 0.953 172 K CB 0.435 32.917 32.500 -0.029 0.000 0.956 172 K HN 0.666 nan 8.250 nan 0.000 0.477 173 R N -0.169 120.311 120.500 -0.033 0.000 2.739 173 R HA 0.790 5.131 4.340 0.000 0.000 0.271 173 R C -1.634 174.654 176.300 -0.020 0.000 1.010 173 R CA -1.161 54.917 56.100 -0.037 0.000 0.897 173 R CB 1.791 32.073 30.300 -0.030 0.000 1.236 173 R HN 0.572 nan 8.270 nan 0.000 0.466 174 A N 1.561 124.374 122.820 -0.011 0.000 2.606 174 A HA 0.694 5.015 4.320 0.000 0.000 0.293 174 A C -2.918 174.691 177.584 0.040 0.000 1.082 174 A CA -1.738 50.306 52.037 0.011 0.000 0.685 174 A CB 2.067 21.074 19.000 0.012 0.000 1.284 174 A HN 0.502 nan 8.150 nan 0.000 0.408 175 P HA 0.397 nan 4.420 nan 0.000 0.268 175 P C -1.148 176.219 177.300 0.112 0.000 1.205 175 P CA 0.478 63.610 63.100 0.053 0.000 0.771 175 P CB 0.150 31.863 31.700 0.022 0.000 0.858 176 F N 2.813 122.720 119.950 -0.071 0.000 2.828 176 F HA 0.392 4.919 4.527 0.000 0.000 0.355 176 F C -0.427 175.331 175.800 -0.070 0.000 1.200 176 F CA -0.003 57.947 58.000 -0.084 0.000 1.062 176 F CB 0.871 39.788 39.000 -0.138 0.000 1.351 176 F HN 0.271 nan 8.300 nan 0.000 0.504 177 T N 1.027 115.427 114.554 -0.256 0.000 2.888 177 T HA 0.358 4.709 4.350 0.000 0.000 0.288 177 T C 0.031 174.665 174.700 -0.110 0.000 1.063 177 T CA -0.968 61.063 62.100 -0.116 0.000 1.010 177 T CB 1.609 70.449 68.868 -0.046 0.000 1.214 177 T HN 0.743 nan 8.240 nan 0.000 0.533 178 N N 0.051 118.768 118.700 0.028 0.000 2.641 178 N HA -0.191 4.549 4.740 0.000 0.000 0.267 178 N C -1.442 174.179 175.510 0.185 0.000 1.087 178 N CA 0.030 53.129 53.050 0.081 0.000 0.731 178 N CB -0.933 37.572 38.487 0.031 0.000 0.886 178 N HN 0.650 nan 8.380 nan 0.000 0.547 179 F N 1.648 121.662 119.950 0.108 0.000 2.605 179 F HA 0.268 4.795 4.527 0.001 0.000 0.320 179 F C -1.266 174.762 175.800 0.380 0.000 1.159 179 F CA -0.953 57.176 58.000 0.216 0.000 0.999 179 F CB 1.303 40.459 39.000 0.260 0.000 1.258 179 F HN 0.036 nan 8.300 nan 0.000 0.464 180 D N 8.244 128.414 120.400 -0.383 0.000 2.412 180 D HA 0.343 4.983 4.640 0.000 0.000 0.224 180 D C -1.872 174.151 176.300 -0.461 0.000 1.093 180 D CA -2.539 51.351 54.000 -0.184 0.000 0.850 180 D CB 1.883 42.615 40.800 -0.112 0.000 1.046 180 D HN 0.255 nan 8.370 nan 0.000 0.507 181 P HA -0.115 nan 4.420 nan 0.000 0.230 181 P C 1.010 178.301 177.300 -0.016 0.000 1.158 181 P CA 0.488 63.537 63.100 -0.084 0.000 0.769 181 P CB 0.125 31.763 31.700 -0.103 0.000 0.807 182 S N -0.472 115.289 115.700 0.102 0.000 2.507 182 S HA -0.094 4.377 4.470 0.000 0.000 0.235 182 S C 1.782 176.334 174.600 -0.080 0.000 0.988 182 S CA 1.456 59.633 58.200 -0.038 0.000 0.944 182 S CB -1.834 61.206 63.200 -0.267 0.000 0.762 182 S HN 0.322 nan 8.310 nan 0.000 0.526 183 T N 0.135 114.621 114.554 -0.112 0.000 3.072 183 T HA 0.209 4.559 4.350 0.000 0.000 0.266 183 T C 1.515 176.210 174.700 -0.009 0.000 1.127 183 T CA 0.468 62.517 62.100 -0.085 0.000 1.107 183 T CB -0.581 68.203 68.868 -0.141 0.000 0.910 183 T HN 0.436 nan 8.240 nan 0.000 0.513 184 L N -0.075 121.153 121.223 0.007 0.000 2.446 184 L HA 0.366 4.706 4.340 0.000 0.000 0.219 184 L C 0.938 177.837 176.870 0.048 0.000 1.116 184 L CA -0.028 54.855 54.840 0.070 0.000 0.844 184 L CB -0.299 41.801 42.059 0.069 0.000 0.970 184 L HN 0.236 nan 8.230 nan 0.000 0.457 185 L N 1.300 122.529 121.223 0.009 0.000 2.452 185 L HA 0.173 4.513 4.340 0.000 0.000 0.267 185 L C -1.693 175.180 176.870 0.004 0.000 1.188 185 L CA -1.691 53.152 54.840 0.005 0.000 0.821 185 L CB -0.171 41.875 42.059 -0.023 0.000 1.102 185 L HN -0.103 nan 8.230 nan 0.000 0.470 186 P HA 0.113 nan 4.420 nan 0.000 0.273 186 P C 0.082 177.368 177.300 -0.023 0.000 1.250 186 P CA -0.411 62.686 63.100 -0.005 0.000 0.793 186 P CB 0.923 32.615 31.700 -0.013 0.000 1.011 187 S N -0.286 115.399 115.700 -0.025 0.000 2.348 187 S HA -0.080 4.390 4.470 0.000 0.000 0.221 187 S C 1.236 175.810 174.600 -0.044 0.000 1.033 187 S CA 1.093 59.273 58.200 -0.033 0.000 1.010 187 S CB -0.462 62.721 63.200 -0.028 0.000 0.891 187 S HN 0.681 nan 8.310 nan 0.000 0.442 188 S N 0.554 116.220 115.700 -0.057 0.000 2.537 188 S HA 0.407 4.878 4.470 0.000 0.000 0.275 188 S C 0.069 174.625 174.600 -0.073 0.000 1.272 188 S CA -0.565 57.590 58.200 -0.075 0.000 1.050 188 S CB 0.300 63.434 63.200 -0.111 0.000 0.961 188 S HN 0.329 nan 8.310 nan 0.000 0.496 189 L N 3.657 124.852 121.223 -0.047 0.000 2.984 189 L HA 0.317 4.657 4.340 0.000 0.000 0.246 189 L C -0.163 176.753 176.870 0.076 0.000 1.268 189 L CA -0.396 54.444 54.840 0.001 0.000 1.054 189 L CB -0.012 42.053 42.059 0.009 0.000 1.393 189 L HN 0.551 nan 8.230 nan 0.000 0.532 190 D N 1.657 122.005 120.400 -0.087 0.000 2.443 190 D HA 0.272 4.912 4.640 0.000 0.000 0.239 190 D C -0.195 176.027 176.300 -0.130 0.000 1.136 190 D CA 0.724 54.608 54.000 -0.194 0.000 0.879 190 D CB 0.942 41.364 40.800 -0.631 0.000 1.195 190 D HN 0.051 nan 8.370 nan 0.000 0.443 191 F N -1.133 118.745 119.950 -0.121 0.000 2.715 191 F HA 0.666 5.193 4.527 0.000 0.000 0.318 191 F C -1.456 174.335 175.800 -0.016 0.000 1.141 191 F CA -1.350 56.584 58.000 -0.109 0.000 0.950 191 F CB 1.170 40.166 39.000 -0.008 0.000 1.374 191 F HN 0.135 nan 8.300 nan 0.000 0.477 192 W N 0.448 121.999 121.300 0.417 0.000 2.706 192 W HA 0.648 5.308 4.660 0.000 0.000 0.346 192 W C -0.799 175.970 176.519 0.418 0.000 1.071 192 W CA -0.811 56.696 57.345 0.271 0.000 1.206 192 W CB 2.109 31.704 29.460 0.225 0.000 1.413 192 W HN 0.731 nan 8.180 nan 0.000 0.542 193 T N 2.214 117.104 114.554 0.560 0.000 2.956 193 T HA 0.646 4.997 4.350 0.000 0.000 0.312 193 T C -1.790 173.157 174.700 0.412 0.000 1.151 193 T CA -0.234 62.132 62.100 0.443 0.000 1.024 193 T CB 1.284 70.349 68.868 0.328 0.000 1.140 193 T HN 0.317 nan 8.240 nan 0.000 0.473 194 Y N 1.904 122.336 120.300 0.220 0.000 2.624 194 Y HA 0.772 5.323 4.550 0.000 0.000 0.334 194 Y C -3.242 172.790 175.900 0.220 0.000 1.155 194 Y CA -2.588 55.618 58.100 0.177 0.000 1.046 194 Y CB 0.722 39.274 38.460 0.154 0.000 1.316 194 Y HN 0.389 nan 8.280 nan 0.000 0.457 195 P HA 0.459 nan 4.420 nan 0.000 0.287 195 P C -0.442 176.936 177.300 0.130 0.000 1.281 195 P CA 0.472 63.616 63.100 0.073 0.000 0.781 195 P CB 1.773 33.547 31.700 0.124 0.000 0.903 196 G N 1.998 110.856 108.800 0.097 0.000 3.107 196 G HA2 0.678 4.638 3.960 0.000 0.000 0.233 196 G HA3 0.678 4.638 3.960 0.000 0.000 0.233 196 G C -0.873 174.207 174.900 0.301 0.000 1.168 196 G CA -0.381 44.899 45.100 0.301 0.000 0.801 196 G HN 0.641 nan 8.290 nan 0.000 0.605 197 S N -1.668 114.298 115.700 0.443 0.000 2.794 197 S HA 0.702 5.172 4.470 0.000 0.000 0.299 197 S C -0.717 174.122 174.600 0.398 0.000 1.179 197 S CA -0.789 57.601 58.200 0.316 0.000 0.838 197 S CB 0.846 64.179 63.200 0.221 0.000 1.206 197 S HN 0.604 nan 8.310 nan 0.000 0.523 198 L N 1.561 122.917 121.223 0.222 0.000 2.439 198 L HA 0.325 4.666 4.340 0.000 0.000 0.269 198 L C 1.594 178.580 176.870 0.193 0.000 1.179 198 L CA -0.043 54.914 54.840 0.196 0.000 0.828 198 L CB 0.848 42.919 42.059 0.021 0.000 1.106 198 L HN 1.084 nan 8.230 nan 0.000 0.467 199 T N -2.907 111.808 114.554 0.268 0.000 3.144 199 T HA 0.079 4.430 4.350 0.000 0.000 0.249 199 T C 0.109 174.942 174.700 0.220 0.000 1.089 199 T CA -0.036 62.204 62.100 0.232 0.000 0.989 199 T CB -0.343 68.649 68.868 0.208 0.000 0.992 199 T HN 0.616 nan 8.240 nan 0.000 0.540 200 H N 0.523 119.492 119.070 -0.170 0.000 2.851 200 H HA 0.524 5.081 4.556 0.000 0.000 0.372 200 H C -3.075 171.645 175.328 -1.014 0.000 1.158 200 H CA -1.807 53.844 56.048 -0.663 0.000 1.159 200 H CB 1.954 31.414 29.762 -0.503 0.000 1.757 200 H HN -0.138 nan 8.280 nan 0.000 0.546 201 P HA -0.047 nan 4.420 nan 0.000 0.266 201 P C -2.075 174.439 177.300 -1.310 0.000 1.186 201 P CA -0.648 61.281 63.100 -1.951 0.000 0.767 201 P CB 0.416 30.480 31.700 -2.728 0.000 0.820 202 P HA 0.012 nan 4.420 nan 0.000 0.247 202 P C 0.234 177.037 177.300 -0.828 0.000 1.225 202 P CA 0.390 62.860 63.100 -1.051 0.000 0.768 202 P CB -0.174 30.881 31.700 -1.075 0.000 1.020 203 L N -3.425 117.392 121.223 -0.676 0.000 3.976 203 L HA -0.239 4.101 4.340 0.000 0.000 0.418 203 L C -0.129 176.688 176.870 -0.087 0.000 1.177 203 L CA 0.116 54.770 54.840 -0.310 0.000 0.968 203 L CB -2.840 39.083 42.059 -0.228 0.000 1.933 203 L HN 0.047 nan 8.230 nan 0.000 0.976 204 Y N 0.799 121.064 120.300 -0.058 0.000 2.811 204 Y HA 0.009 4.559 4.550 0.000 0.000 0.334 204 Y C 1.535 177.448 175.900 0.022 0.000 1.247 204 Y CA -0.190 57.901 58.100 -0.016 0.000 1.526 204 Y CB 0.100 38.539 38.460 -0.036 0.000 1.284 204 Y HN 0.146 nan 8.280 nan 0.000 0.586 205 E N 1.283 121.609 120.200 0.210 0.000 2.122 205 E HA 0.111 4.461 4.350 0.000 0.000 0.288 205 E C 0.154 176.822 176.600 0.113 0.000 1.260 205 E CA 0.013 56.505 56.400 0.154 0.000 1.344 205 E CB -0.084 29.697 29.700 0.134 0.000 1.337 205 E HN 0.613 nan 8.360 nan 0.000 0.484 206 S N -1.085 114.680 115.700 0.107 0.000 2.701 206 S HA 0.162 4.632 4.470 0.000 0.000 0.242 206 S C 0.358 174.978 174.600 0.034 0.000 1.025 206 S CA -0.485 57.751 58.200 0.059 0.000 1.016 206 S CB 0.522 63.740 63.200 0.030 0.000 0.977 206 S HN 0.028 nan 8.310 nan 0.000 0.546 207 V N 2.373 122.284 119.914 -0.005 0.000 2.435 207 V HA 0.470 4.590 4.120 0.000 0.000 0.290 207 V C -0.119 175.845 176.094 -0.217 0.000 1.030 207 V CA -0.354 61.833 62.300 -0.189 0.000 0.881 207 V CB 1.490 33.045 31.823 -0.446 0.000 0.983 207 V HN 0.336 nan 8.190 nan 0.000 0.445 208 T N 4.676 119.098 114.554 -0.220 0.000 2.781 208 T HA 0.311 4.661 4.350 0.000 0.000 0.305 208 T C -0.515 174.028 174.700 -0.261 0.000 1.001 208 T CA -0.110 61.915 62.100 -0.126 0.000 0.950 208 T CB 0.071 68.997 68.868 0.097 0.000 0.955 208 T HN 0.558 nan 8.240 nan 0.000 0.471 209 W N 3.736 124.864 121.300 -0.287 0.000 2.272 209 W HA 0.465 5.125 4.660 0.000 0.000 0.318 209 W C 0.029 176.485 176.519 -0.106 0.000 1.255 209 W CA -0.895 56.296 57.345 -0.257 0.000 1.200 209 W CB 0.583 29.753 29.460 -0.484 0.000 1.170 209 W HN 0.322 nan 8.180 nan 0.000 0.549 210 I N 6.392 127.076 120.570 0.190 0.000 2.437 210 I HA 0.190 4.360 4.170 0.000 0.000 0.279 210 I C -0.646 175.616 176.117 0.242 0.000 1.028 210 I CA -1.005 60.371 61.300 0.126 0.000 1.142 210 I CB 0.276 38.205 38.000 -0.118 0.000 1.266 210 I HN 0.182 nan 8.210 nan 0.000 0.461 211 I N 5.028 125.818 120.570 0.367 0.000 2.312 211 I HA 0.238 4.408 4.170 0.000 0.000 0.290 211 I C 0.574 176.914 176.117 0.371 0.000 1.008 211 I CA -0.414 61.093 61.300 0.344 0.000 1.226 211 I CB 1.120 39.337 38.000 0.362 0.000 1.371 211 I HN 0.416 nan 8.210 nan 0.000 0.468 212 C N 6.110 125.540 119.300 0.216 0.000 2.662 212 C HA 0.032 4.492 4.460 0.000 0.000 0.420 212 C C 2.206 177.193 174.990 -0.007 0.000 1.314 212 C CA -0.363 58.708 59.018 0.088 0.000 1.963 212 C CB 0.313 28.080 27.740 0.044 0.000 2.686 212 C HN 0.857 nan 8.230 nan 0.000 0.609 213 K N 1.328 121.527 120.400 -0.335 0.000 2.103 213 K HA -0.049 4.271 4.320 0.000 0.000 0.204 213 K C 0.610 177.085 176.600 -0.208 0.000 1.052 213 K CA 1.178 57.103 56.287 -0.604 0.000 0.945 213 K CB 0.150 31.980 32.500 -1.116 0.000 0.722 213 K HN 0.690 nan 8.250 nan 0.000 0.443 214 E N 1.582 121.676 120.200 -0.176 0.000 2.301 214 E HA 0.068 4.418 4.350 0.000 0.000 0.275 214 E C -0.226 176.349 176.600 -0.042 0.000 1.030 214 E CA -0.191 56.155 56.400 -0.089 0.000 0.852 214 E CB 1.777 31.421 29.700 -0.093 0.000 1.060 214 E HN 0.292 nan 8.360 nan 0.000 0.401 215 S N 1.762 117.448 115.700 -0.023 0.000 2.745 215 S HA 0.756 5.226 4.470 0.000 0.000 0.292 215 S C 0.467 175.088 174.600 0.035 0.000 1.133 215 S CA -0.870 57.315 58.200 -0.024 0.000 0.998 215 S CB 0.805 63.970 63.200 -0.058 0.000 1.087 215 S HN 0.507 nan 8.310 nan 0.000 0.551 216 I N -1.252 119.358 120.570 0.068 0.000 2.957 216 I HA 0.745 4.915 4.170 0.000 0.000 0.310 216 I C -0.078 176.110 176.117 0.119 0.000 1.063 216 I CA -1.065 60.289 61.300 0.090 0.000 1.033 216 I CB 2.153 40.216 38.000 0.106 0.000 1.230 216 I HN 0.793 nan 8.210 nan 0.000 0.447 217 S N 2.637 118.402 115.700 0.108 0.000 2.707 217 S HA 0.807 5.277 4.470 0.000 0.000 0.276 217 S C -0.466 174.199 174.600 0.108 0.000 1.179 217 S CA -0.563 57.703 58.200 0.109 0.000 0.992 217 S CB 1.920 65.168 63.200 0.080 0.000 1.030 217 S HN 1.045 nan 8.310 nan 0.000 0.554 218 V N 1.021 120.989 119.914 0.090 0.000 2.966 218 V HA 0.536 4.656 4.120 0.000 0.000 0.288 218 V C -0.380 175.731 176.094 0.028 0.000 1.380 218 V CA -0.060 62.274 62.300 0.057 0.000 0.966 218 V CB 1.871 33.752 31.823 0.097 0.000 1.115 218 V HN 1.470 nan 8.190 nan 0.000 0.436 219 S N 3.820 119.509 115.700 -0.018 0.000 2.632 219 S HA 0.348 4.818 4.470 0.000 0.000 0.267 219 S C 1.406 175.981 174.600 -0.042 0.000 1.276 219 S CA 0.479 58.664 58.200 -0.025 0.000 0.998 219 S CB 1.560 64.735 63.200 -0.041 0.000 0.953 219 S HN 1.424 nan 8.310 nan 0.000 0.547 220 S N 0.624 116.307 115.700 -0.028 0.000 2.383 220 S HA -0.144 4.326 4.470 0.000 0.000 0.229 220 S C 1.473 176.032 174.600 -0.069 0.000 1.030 220 S CA 1.693 59.875 58.200 -0.030 0.000 1.002 220 S CB -0.772 62.420 63.200 -0.014 0.000 0.829 220 S HN 0.788 nan 8.310 nan 0.000 0.467 221 E N 1.045 121.195 120.200 -0.083 0.000 2.152 221 E HA -0.019 4.331 4.350 0.000 0.000 0.192 221 E C 2.309 178.796 176.600 -0.187 0.000 0.983 221 E CA 0.889 57.222 56.400 -0.113 0.000 0.818 221 E CB -0.228 29.416 29.700 -0.093 0.000 0.758 221 E HN 0.632 nan 8.360 nan 0.000 0.467 222 Q N -0.067 119.603 119.800 -0.216 0.000 2.119 222 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 222 Q C 2.121 177.794 176.000 -0.544 0.000 0.972 222 Q CA 0.842 56.422 55.803 -0.371 0.000 0.847 222 Q CB -0.073 28.471 28.738 -0.324 0.000 0.903 222 Q HN 0.300 nan 8.270 nan 0.000 0.433 223 L N 0.125 121.154 121.223 -0.322 0.000 2.141 223 L HA -0.147 4.193 4.340 0.000 0.000 0.209 223 L C 2.456 179.165 176.870 -0.268 0.000 1.094 223 L CA 0.778 55.482 54.840 -0.227 0.000 0.763 223 L CB -0.520 41.521 42.059 -0.029 0.000 0.908 223 L HN 0.201 nan 8.230 nan 0.000 0.437 224 A N -0.569 122.118 122.820 -0.221 0.000 1.972 224 A HA -0.240 4.080 4.320 0.000 0.000 0.219 224 A C 2.235 179.677 177.584 -0.238 0.000 1.169 224 A CA 1.431 53.363 52.037 -0.176 0.000 0.635 224 A CB -0.366 18.559 19.000 -0.125 0.000 0.810 224 A HN 0.468 nan 8.150 nan 0.000 0.446 225 Q N -1.610 117.981 119.800 -0.348 0.000 2.119 225 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 225 Q C 1.763 177.528 176.000 -0.391 0.000 0.972 225 Q CA 1.319 56.901 55.803 -0.369 0.000 0.847 225 Q CB -0.244 28.224 28.738 -0.449 0.000 0.903 225 Q HN 0.696 nan 8.270 nan 0.000 0.433 226 F N 0.817 120.423 119.950 -0.573 0.000 2.102 226 F HA -0.143 4.384 4.527 0.000 0.000 0.298 226 F C 2.228 177.526 175.800 -0.837 0.000 1.105 226 F CA 1.212 58.618 58.000 -0.989 0.000 1.239 226 F CB -0.438 37.487 39.000 -1.791 0.000 0.991 226 F HN -0.013 nan 8.300 nan 0.000 0.474 227 R N -0.029 120.213 120.500 -0.430 0.000 2.237 227 R HA -0.080 4.260 4.340 0.000 0.000 0.219 227 R C 2.107 178.400 176.300 -0.011 0.000 1.080 227 R CA 1.241 57.285 56.100 -0.094 0.000 0.995 227 R CB -0.682 29.606 30.300 -0.019 0.000 0.875 227 R HN 0.359 nan 8.270 nan 0.000 0.462 228 S N 0.232 115.882 115.700 -0.082 0.000 2.562 228 S HA 0.061 4.531 4.470 0.000 0.000 0.221 228 S C 0.996 175.581 174.600 -0.025 0.000 0.975 228 S CA -0.140 58.030 58.200 -0.050 0.000 0.918 228 S CB -0.074 63.073 63.200 -0.087 0.000 0.772 228 S HN 0.117 nan 8.310 nan 0.000 0.531 229 L N 1.699 122.917 121.223 -0.009 0.000 2.483 229 L HA 0.285 4.626 4.340 0.000 0.000 0.275 229 L C -0.100 176.814 176.870 0.073 0.000 1.220 229 L CA -0.191 54.665 54.840 0.027 0.000 0.833 229 L CB 0.529 42.644 42.059 0.094 0.000 1.102 229 L HN 0.290 nan 8.230 nan 0.000 0.490 230 L N 1.572 122.827 121.223 0.053 0.000 2.317 230 L HA 0.272 4.612 4.340 0.000 0.000 0.281 230 L C 0.954 177.868 176.870 0.073 0.000 1.024 230 L CA -0.345 54.531 54.840 0.059 0.000 0.810 230 L CB 1.786 43.864 42.059 0.032 0.000 1.240 230 L HN 0.720 nan 8.230 nan 0.000 0.427 231 S N -0.112 115.639 115.700 0.085 0.000 2.528 231 S HA 0.009 4.479 4.470 0.000 0.000 0.219 231 S C 0.589 175.231 174.600 0.070 0.000 0.985 231 S CA -0.483 57.773 58.200 0.093 0.000 0.914 231 S CB -0.384 62.886 63.200 0.117 0.000 0.776 231 S HN 0.785 nan 8.310 nan 0.000 0.526 232 N N 2.109 120.841 118.700 0.053 0.000 2.463 232 N HA 0.338 5.079 4.740 0.000 0.000 0.270 232 N C 0.116 175.642 175.510 0.027 0.000 1.205 232 N CA -0.416 52.657 53.050 0.039 0.000 0.974 232 N CB 1.326 39.833 38.487 0.033 0.000 1.197 232 N HN 0.175 nan 8.380 nan 0.000 0.504 233 V N -2.663 117.262 119.914 0.019 0.000 2.834 233 V HA 0.268 4.388 4.120 0.000 0.000 0.301 233 V C 0.637 176.735 176.094 0.008 0.000 1.066 233 V CA -1.023 61.284 62.300 0.011 0.000 1.052 233 V CB 0.377 32.204 31.823 0.007 0.000 1.021 233 V HN 0.857 nan 8.190 nan 0.000 0.480 234 E N 1.859 122.060 120.200 0.003 0.000 2.529 234 E HA 0.312 4.662 4.350 0.000 0.000 0.259 234 E C 1.238 177.839 176.600 0.002 0.000 0.966 234 E CA 1.185 57.585 56.400 0.001 0.000 0.937 234 E CB -0.046 29.652 29.700 -0.003 0.000 0.923 234 E HN 1.451 nan 8.360 nan 0.000 0.468 235 G N 4.169 112.970 108.800 0.002 0.000 2.397 235 G HA2 -0.230 3.730 3.960 0.000 0.000 0.211 235 G HA3 -0.230 3.730 3.960 0.000 0.000 0.211 235 G C -0.051 174.852 174.900 0.005 0.000 1.077 235 G CA 0.073 45.174 45.100 0.002 0.000 0.649 235 G HN 0.640 nan 8.290 nan 0.000 0.511 236 D N 0.865 121.270 120.400 0.007 0.000 2.371 236 D HA 0.424 5.064 4.640 0.000 0.000 0.242 236 D C 0.694 177.002 176.300 0.013 0.000 1.218 236 D CA -0.227 53.779 54.000 0.010 0.000 0.945 236 D CB 0.249 41.057 40.800 0.013 0.000 1.137 236 D HN 0.376 nan 8.370 nan 0.000 0.464 237 N N -0.418 118.291 118.700 0.015 0.000 2.454 237 N HA 0.179 4.920 4.740 0.000 0.000 0.260 237 N C -0.964 174.558 175.510 0.021 0.000 1.218 237 N CA -0.289 52.771 53.050 0.017 0.000 0.904 237 N CB 0.428 38.926 38.487 0.018 0.000 1.065 237 N HN 0.372 nan 8.380 nan 0.000 0.462 238 A N 2.928 125.760 122.820 0.019 0.000 2.520 238 A HA 0.290 4.610 4.320 0.000 0.000 0.245 238 A C -0.437 177.167 177.584 0.033 0.000 1.072 238 A CA -0.179 51.872 52.037 0.023 0.000 0.761 238 A CB 0.129 19.139 19.000 0.017 0.000 1.004 238 A HN 0.527 nan 8.150 nan 0.000 0.499 239 V N 6.250 126.190 119.914 0.042 0.000 2.385 239 V HA 0.240 4.360 4.120 0.000 0.000 0.277 239 V C -2.463 173.672 176.094 0.068 0.000 1.012 239 V CA -1.336 60.997 62.300 0.055 0.000 0.832 239 V CB 1.395 33.253 31.823 0.058 0.000 1.028 239 V HN 0.775 nan 8.190 nan 0.000 0.436 240 P HA 0.123 nan 4.420 nan 0.000 0.266 240 P C 0.024 177.402 177.300 0.130 0.000 1.193 240 P CA 0.228 63.383 63.100 0.091 0.000 0.770 240 P CB 0.430 32.178 31.700 0.079 0.000 0.836 241 M N 3.223 122.937 119.600 0.190 0.000 2.775 241 M HA 0.057 4.537 4.480 0.000 0.000 0.313 241 M C 1.262 177.789 176.300 0.378 0.000 1.429 241 M CA 0.479 55.939 55.300 0.266 0.000 1.494 241 M CB -0.042 32.815 32.600 0.429 0.000 1.274 241 M HN 0.399 nan 8.290 nan 0.000 0.491 242 Q N 1.108 121.040 119.800 0.220 0.000 2.230 242 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 242 Q C -0.218 176.021 176.000 0.398 0.000 0.963 242 Q CA 1.061 57.044 55.803 0.301 0.000 0.866 242 Q CB 0.164 29.056 28.738 0.256 0.000 0.931 242 Q HN 0.797 nan 8.270 nan 0.000 0.452 243 H N -2.791 116.359 119.070 0.133 0.000 3.037 243 H HA 0.353 4.909 4.556 0.000 0.000 0.336 243 H C -1.133 173.899 175.328 -0.493 0.000 1.323 243 H CA -1.087 54.872 56.048 -0.148 0.000 1.159 243 H CB 0.321 30.087 29.762 0.008 0.000 1.882 243 H HN -0.008 nan 8.280 nan 0.000 0.535 244 N N 0.446 118.732 118.700 -0.690 0.000 2.471 244 N HA 0.074 4.814 4.740 0.000 0.000 0.264 244 N C -1.705 173.315 175.510 -0.817 0.000 1.493 244 N CA -0.539 51.664 53.050 -1.411 0.000 0.932 244 N CB -1.010 36.723 38.487 -1.257 0.000 1.405 244 N HN 0.856 nan 8.380 nan 0.000 0.505 245 N N -0.479 118.063 118.700 -0.263 0.000 2.400 245 N HA 0.303 5.044 4.740 0.000 0.000 0.288 245 N C -0.527 175.067 175.510 0.141 0.000 1.024 245 N CA -0.938 52.107 53.050 -0.007 0.000 0.894 245 N CB 1.963 40.450 38.487 0.000 0.000 1.173 245 N HN 0.146 nan 8.380 nan 0.000 0.487 246 R N 2.126 122.727 120.500 0.168 0.000 2.441 246 R HA 0.323 4.663 4.340 0.000 0.000 0.284 246 R C -2.356 173.931 176.300 -0.022 0.000 1.070 246 R CA -1.463 54.695 56.100 0.098 0.000 1.047 246 R CB 0.511 30.897 30.300 0.144 0.000 1.016 246 R HN 0.441 nan 8.270 nan 0.000 0.477 247 P HA 0.012 nan 4.420 nan 0.000 0.272 247 P C -0.758 176.483 177.300 -0.099 0.000 1.230 247 P CA -0.113 62.940 63.100 -0.077 0.000 0.788 247 P CB 0.591 32.236 31.700 -0.091 0.000 0.949 248 T N 0.016 114.505 114.554 -0.109 0.000 2.926 248 T HA 0.179 4.529 4.350 0.000 0.000 0.307 248 T C 0.017 174.652 174.700 -0.109 0.000 1.059 248 T CA -0.606 61.410 62.100 -0.141 0.000 1.122 248 T CB 0.170 68.954 68.868 -0.140 0.000 0.972 248 T HN 0.225 nan 8.240 nan 0.000 0.545 249 Q N 1.563 121.297 119.800 -0.110 0.000 2.297 249 Q HA 0.453 4.793 4.340 0.000 0.000 0.268 249 Q C -2.456 173.504 176.000 -0.067 0.000 1.045 249 Q CA -2.522 53.242 55.803 -0.066 0.000 0.861 249 Q CB 1.085 29.806 28.738 -0.029 0.000 1.344 249 Q HN 0.585 nan 8.270 nan 0.000 0.452 250 P HA -0.022 nan 4.420 nan 0.000 0.267 250 P C 0.561 177.841 177.300 -0.033 0.000 1.205 250 P CA -0.173 62.903 63.100 -0.039 0.000 0.765 250 P CB 0.804 32.492 31.700 -0.021 0.000 0.828 251 L N 3.672 124.864 121.223 -0.052 0.000 2.131 251 L HA -0.115 4.226 4.340 0.000 0.000 0.210 251 L C 1.181 178.050 176.870 -0.002 0.000 1.092 251 L CA 1.539 56.350 54.840 -0.048 0.000 0.759 251 L CB -0.957 41.057 42.059 -0.075 0.000 0.903 251 L HN 0.461 nan 8.230 nan 0.000 0.435 252 K N 0.019 120.418 120.400 -0.002 0.000 3.096 252 K HA -0.234 4.086 4.320 0.000 0.000 0.266 252 K C 1.033 177.645 176.600 0.019 0.000 1.043 252 K CA 0.767 57.062 56.287 0.013 0.000 0.758 252 K CB -2.321 30.196 32.500 0.028 0.000 1.260 252 K HN 0.672 nan 8.250 nan 0.000 0.481 253 G N -0.502 108.304 108.800 0.009 0.000 2.176 253 G HA2 -0.352 3.608 3.960 0.000 0.000 0.253 253 G HA3 -0.352 3.608 3.960 0.000 0.000 0.253 253 G C 0.253 175.168 174.900 0.025 0.000 0.979 253 G CA 0.518 45.627 45.100 0.014 0.000 0.641 253 G HN 0.403 nan 8.290 nan 0.000 0.530 254 R N 0.502 121.023 120.500 0.035 0.000 2.641 254 R HA 0.506 4.846 4.340 0.000 0.000 0.269 254 R C -0.088 176.237 176.300 0.040 0.000 1.074 254 R CA 0.616 56.754 56.100 0.062 0.000 1.133 254 R CB 0.439 30.805 30.300 0.110 0.000 1.029 254 R HN 0.161 nan 8.270 nan 0.000 0.488 255 T N 1.411 116.003 114.554 0.063 0.000 2.823 255 T HA 0.275 4.625 4.350 0.000 0.000 0.279 255 T C -0.578 174.170 174.700 0.080 0.000 0.998 255 T CA -0.615 61.511 62.100 0.043 0.000 0.994 255 T CB 1.641 70.531 68.868 0.036 0.000 0.960 255 T HN 0.138 nan 8.240 nan 0.000 0.448 256 V N 5.050 124.988 119.914 0.040 0.000 2.348 256 V HA 0.349 4.470 4.120 0.000 0.000 0.270 256 V C 0.569 176.725 176.094 0.103 0.000 1.037 256 V CA -0.680 61.671 62.300 0.085 0.000 0.872 256 V CB 0.457 32.247 31.823 -0.054 0.000 1.002 256 V HN 0.694 nan 8.190 nan 0.000 0.464 257 R N 3.043 123.630 120.500 0.144 0.000 2.459 257 R HA 0.767 5.108 4.340 0.000 0.000 0.281 257 R C -0.086 176.271 176.300 0.096 0.000 1.050 257 R CA -0.296 55.847 56.100 0.072 0.000 1.055 257 R CB 1.364 31.678 30.300 0.023 0.000 1.045 257 R HN 0.757 nan 8.270 nan 0.000 0.495 258 A N 0.582 123.362 122.820 -0.067 0.000 2.350 258 A HA 0.291 4.611 4.320 0.000 0.000 0.324 258 A C 0.651 177.972 177.584 -0.438 0.000 1.118 258 A CA -0.716 51.156 52.037 -0.275 0.000 0.783 258 A CB 1.449 20.148 19.000 -0.501 0.000 1.236 258 A HN 0.821 nan 8.150 nan 0.000 0.457 259 S N 0.794 116.136 115.700 -0.596 0.000 2.558 259 S HA 0.287 4.757 4.470 0.000 0.000 0.217 259 S C 0.295 174.854 174.600 -0.068 0.000 0.975 259 S CA 0.494 58.359 58.200 -0.558 0.000 0.912 259 S CB -0.706 61.769 63.200 -1.208 0.000 0.776 259 S HN 1.128 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.867 119.950 -0.138 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 260 F CB 0.000 38.888 39.000 -0.187 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574