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 2p11_1_B DATA FIRST_RESID 8 DATA SEQUENCE PHDIVFLFDC DNTLLDNDHV LADLRAHXXR EFGAQNSARY WEIFETLRTE DATA SEQUENCE LGYADYLGAL QRYRLEQPRD TRLLLXSSFL IDYPFASRVY PGALNALRHL DATA SEQUENCE GARGPTVILS DGDVVFQPRK IARSGLWDEV EGRVLIYIHK ELXLDQVXEC DATA SEQUENCE YPARHYVXVD DKLRILAAXK KAWGARLTTV FPRQGHYAFD PKEISSHPPA DATA SEQUENCE DVTVERIGDL VEXDA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.125 177.300 -0.292 0.000 1.155 8 P CA 0.000 62.925 63.100 -0.292 0.000 0.800 8 P CB 0.000 31.599 31.700 -0.167 0.000 0.726 9 H N 0.026 119.048 119.070 -0.081 0.000 2.690 9 H HA 0.136 4.692 4.556 0.001 0.000 0.365 9 H C 0.815 176.061 175.328 -0.137 0.000 1.142 9 H CA 0.021 56.014 56.048 -0.092 0.000 1.417 9 H CB 0.857 30.564 29.762 -0.092 0.000 1.446 9 H HN 0.340 nan 8.280 nan 0.000 0.599 10 D N 0.643 121.054 120.400 0.018 0.000 2.097 10 D HA -0.089 4.552 4.640 0.001 0.000 0.195 10 D C 0.349 176.573 176.300 -0.126 0.000 0.989 10 D CA 1.615 55.584 54.000 -0.052 0.000 0.827 10 D CB 0.293 41.077 40.800 -0.027 0.000 0.966 10 D HN 0.224 nan 8.370 nan 0.000 0.456 11 I N -0.225 120.245 120.570 -0.166 0.000 2.722 11 I HA 0.217 4.388 4.170 0.001 0.000 0.295 11 I C -1.591 174.227 176.117 -0.498 0.000 1.161 11 I CA -0.817 60.255 61.300 -0.379 0.000 1.032 11 I CB 2.452 40.197 38.000 -0.426 0.000 1.244 11 I HN -0.362 nan 8.210 nan 0.000 0.421 12 V N 7.176 126.704 119.914 -0.642 0.000 2.604 12 V HA 0.509 4.629 4.120 0.001 0.000 0.305 12 V C -1.029 174.745 176.094 -0.534 0.000 1.043 12 V CA -0.489 61.525 62.300 -0.476 0.000 0.888 12 V CB 1.738 33.441 31.823 -0.201 0.000 0.995 12 V HN 0.464 nan 8.190 nan 0.000 0.429 13 F N 5.082 125.012 119.950 -0.032 0.000 2.388 13 F HA 0.624 5.151 4.527 0.001 0.000 0.358 13 F C 0.014 175.739 175.800 -0.126 0.000 1.122 13 F CA -0.549 57.398 58.000 -0.088 0.000 1.056 13 F CB 1.060 40.066 39.000 0.011 0.000 1.155 13 F HN 0.129 nan 8.300 nan 0.000 0.461 14 L N 4.202 125.356 121.223 -0.115 0.000 2.317 14 L HA 0.595 4.936 4.340 0.001 0.000 0.281 14 L C -1.089 175.585 176.870 -0.326 0.000 1.024 14 L CA -0.614 54.177 54.840 -0.082 0.000 0.810 14 L CB 1.372 43.435 42.059 0.006 0.000 1.240 14 L HN 0.456 nan 8.230 nan 0.000 0.427 15 F N 0.355 120.322 119.950 0.027 0.000 2.561 15 F HA 0.280 4.808 4.527 0.001 0.000 0.313 15 F C 0.234 176.034 175.800 -0.001 0.000 1.126 15 F CA -0.922 57.092 58.000 0.023 0.000 0.918 15 F CB 1.635 40.644 39.000 0.015 0.000 1.199 15 F HN 0.382 nan 8.300 nan 0.000 0.444 16 D N 0.898 121.400 120.400 0.171 0.000 2.362 16 D HA 0.013 4.653 4.640 0.001 0.000 0.238 16 D C 0.621 177.005 176.300 0.140 0.000 1.212 16 D CA 0.108 54.176 54.000 0.114 0.000 0.902 16 D CB 1.357 42.203 40.800 0.077 0.000 1.180 16 D HN 0.635 nan 8.370 nan 0.000 0.445 17 C N 1.058 120.409 119.300 0.085 0.000 2.810 17 C HA 0.140 4.600 4.460 0.001 0.000 0.283 17 C C -0.047 175.005 174.990 0.104 0.000 1.408 17 C CA 0.095 59.158 59.018 0.075 0.000 1.727 17 C CB -0.721 27.037 27.740 0.030 0.000 2.089 17 C HN 0.607 nan 8.230 nan 0.000 0.608 18 D N 2.395 122.856 120.400 0.103 0.000 2.434 18 D HA 0.148 4.788 4.640 0.001 0.000 0.252 18 D C 0.401 176.812 176.300 0.184 0.000 1.185 18 D CA 0.980 55.064 54.000 0.141 0.000 0.886 18 D CB -0.070 40.828 40.800 0.163 0.000 1.148 18 D HN 0.437 nan 8.370 nan 0.000 0.483 19 N N 1.219 120.061 118.700 0.236 0.000 2.753 19 N HA -0.182 4.558 4.740 0.001 0.000 0.251 19 N C 0.554 176.259 175.510 0.326 0.000 1.097 19 N CA 1.322 54.578 53.050 0.342 0.000 0.786 19 N CB -1.129 37.522 38.487 0.274 0.000 1.137 19 N HN 0.401 nan 8.380 nan 0.000 0.566 20 T N -0.893 113.846 114.554 0.308 0.000 3.311 20 T HA 0.330 4.680 4.350 0.001 0.000 0.239 20 T C 1.806 176.704 174.700 0.330 0.000 0.976 20 T CA 0.417 62.658 62.100 0.236 0.000 1.283 20 T CB 0.300 69.284 68.868 0.193 0.000 1.113 20 T HN 0.077 nan 8.240 nan 0.000 0.392 21 L N 0.258 121.640 121.223 0.265 0.000 2.354 21 L HA 0.482 4.823 4.340 0.001 0.000 0.212 21 L C 0.395 177.348 176.870 0.138 0.000 1.091 21 L CA 0.344 55.303 54.840 0.198 0.000 0.828 21 L CB 0.298 42.375 42.059 0.030 0.000 0.973 21 L HN 0.136 nan 8.230 nan 0.000 0.461 22 L N -0.293 120.937 121.223 0.012 0.000 2.408 22 L HA 0.401 4.741 4.340 0.001 0.000 0.268 22 L C -1.052 175.571 176.870 -0.412 0.000 0.986 22 L CA -0.710 53.989 54.840 -0.236 0.000 0.820 22 L CB 2.098 44.127 42.059 -0.051 0.000 1.303 22 L HN -0.194 nan 8.230 nan 0.000 0.411 23 D N 3.373 123.358 120.400 -0.693 0.000 2.470 23 D HA 0.014 4.654 4.640 0.001 0.000 0.226 23 D C 0.598 176.900 176.300 0.002 0.000 1.196 23 D CA 0.478 54.255 54.000 -0.371 0.000 0.979 23 D CB 0.284 40.886 40.800 -0.330 0.000 1.059 23 D HN 0.615 nan 8.370 nan 0.000 0.515 24 N N 2.675 121.435 118.700 0.100 0.000 2.396 24 N HA -0.133 4.607 4.740 0.001 0.000 0.180 24 N C 0.452 176.073 175.510 0.185 0.000 1.028 24 N CA 0.338 53.486 53.050 0.163 0.000 0.893 24 N CB 0.424 39.031 38.487 0.200 0.000 0.967 24 N HN 0.339 nan 8.380 nan 0.000 0.440 25 D N -0.149 120.371 120.400 0.199 0.000 2.117 25 D HA -0.164 4.477 4.640 0.001 0.000 0.197 25 D C 1.633 178.013 176.300 0.133 0.000 0.987 25 D CA 1.065 55.164 54.000 0.164 0.000 0.829 25 D CB -0.572 40.333 40.800 0.176 0.000 0.961 25 D HN 0.469 nan 8.370 nan 0.000 0.460 26 H N -0.016 119.101 119.070 0.078 0.000 2.352 26 H HA -0.093 4.463 4.556 0.001 0.000 0.299 26 H C 1.964 177.340 175.328 0.081 0.000 1.097 26 H CA 1.444 57.541 56.048 0.081 0.000 1.311 26 H CB 0.124 29.942 29.762 0.093 0.000 1.377 26 H HN -0.077 nan 8.280 nan 0.000 0.504 27 V N 0.529 120.564 119.914 0.203 0.000 2.307 27 V HA -0.254 3.866 4.120 0.001 0.000 0.245 27 V C 2.566 178.666 176.094 0.011 0.000 1.045 27 V CA 1.796 64.059 62.300 -0.062 0.000 1.024 27 V CB -0.570 31.133 31.823 -0.200 0.000 0.651 27 V HN 0.427 nan 8.190 nan 0.000 0.449 28 L N 0.043 121.306 121.223 0.067 0.000 2.127 28 L HA -0.192 4.148 4.340 0.001 0.000 0.211 28 L C 2.646 179.482 176.870 -0.056 0.000 1.089 28 L CA 1.506 56.368 54.840 0.038 0.000 0.757 28 L CB -0.684 41.382 42.059 0.012 0.000 0.899 28 L HN 0.386 nan 8.230 nan 0.000 0.434 29 A N -0.361 122.432 122.820 -0.045 0.000 1.897 29 A HA -0.184 4.137 4.320 0.001 0.000 0.215 29 A C 1.917 179.469 177.584 -0.053 0.000 1.181 29 A CA 1.649 53.627 52.037 -0.098 0.000 0.620 29 A CB -0.396 18.527 19.000 -0.128 0.000 0.821 29 A HN 0.306 nan 8.150 nan 0.000 0.443 30 D N -0.287 120.148 120.400 0.058 0.000 2.117 30 D HA -0.128 4.513 4.640 0.001 0.000 0.197 30 D C 1.846 178.161 176.300 0.024 0.000 0.987 30 D CA 1.198 55.306 54.000 0.181 0.000 0.829 30 D CB -0.449 40.680 40.800 0.549 0.000 0.961 30 D HN 0.308 nan 8.370 nan 0.000 0.460 31 L N 1.175 122.425 121.223 0.045 0.000 2.012 31 L HA -0.134 4.207 4.340 0.001 0.000 0.210 31 L C 2.105 178.913 176.870 -0.103 0.000 1.073 31 L CA 1.718 56.459 54.840 -0.165 0.000 0.748 31 L CB -0.309 41.791 42.059 0.069 0.000 0.891 31 L HN -0.123 nan 8.230 nan 0.000 0.431 32 R N -0.795 119.682 120.500 -0.039 0.000 2.115 32 R HA -0.050 4.291 4.340 0.001 0.000 0.230 32 R C 2.201 178.464 176.300 -0.061 0.000 1.111 32 R CA 1.100 57.180 56.100 -0.033 0.000 0.976 32 R CB -0.520 29.605 30.300 -0.290 0.000 0.870 32 R HN 0.526 nan 8.270 nan 0.000 0.445 33 A N 0.490 123.251 122.820 -0.099 0.000 1.968 33 A HA -0.120 4.201 4.320 0.001 0.000 0.217 33 A C 1.061 178.566 177.584 -0.131 0.000 1.169 33 A CA 0.678 52.657 52.037 -0.096 0.000 0.638 33 A CB -0.485 18.474 19.000 -0.068 0.000 0.812 33 A HN 0.352 nan 8.150 nan 0.000 0.446 38 E N -0.368 119.466 120.200 -0.609 0.000 2.421 38 E HA 0.163 4.514 4.350 0.001 0.000 0.209 38 E C -0.208 175.971 176.600 -0.701 0.000 0.871 38 E CA 0.561 56.472 56.400 -0.815 0.000 1.064 38 E CB 0.596 29.440 29.700 -1.428 0.000 1.075 38 E HN 0.035 nan 8.360 nan 0.000 0.513 39 F N 0.786 120.644 119.950 -0.152 0.000 2.735 39 F HA 0.376 4.903 4.527 0.001 0.000 0.304 39 F C 0.933 176.700 175.800 -0.056 0.000 1.119 39 F CA -0.073 57.869 58.000 -0.097 0.000 1.280 39 F CB 0.631 39.557 39.000 -0.123 0.000 0.994 39 F HN -0.065 nan 8.300 nan 0.000 0.520 40 G N 1.078 109.895 108.800 0.030 0.000 2.806 40 G HA2 -0.032 3.928 3.960 0.001 0.000 0.236 40 G HA3 -0.032 3.928 3.960 0.001 0.000 0.236 40 G C 0.892 175.825 174.900 0.054 0.000 1.387 40 G CA -0.167 44.953 45.100 0.033 0.000 0.884 40 G HN 0.572 nan 8.290 nan 0.000 0.560 41 A N -1.326 121.524 122.820 0.050 0.000 1.861 41 A HA 0.141 4.461 4.320 0.001 0.000 0.212 41 A C 2.324 179.963 177.584 0.092 0.000 1.199 41 A CA 2.204 54.277 52.037 0.060 0.000 0.613 41 A CB -0.482 18.541 19.000 0.038 0.000 0.846 41 A HN 0.889 nan 8.150 nan 0.000 0.446 42 Q N -0.143 119.710 119.800 0.088 0.000 2.049 42 Q HA -0.210 4.130 4.340 0.001 0.000 0.198 42 Q C 1.836 177.920 176.000 0.140 0.000 0.971 42 Q CA 1.748 57.613 55.803 0.104 0.000 0.833 42 Q CB -0.213 28.576 28.738 0.086 0.000 0.896 42 Q HN 0.682 nan 8.270 nan 0.000 0.434 43 N N 0.277 119.063 118.700 0.144 0.000 2.049 43 N HA -0.191 4.550 4.740 0.001 0.000 0.198 43 N C 1.799 177.381 175.510 0.120 0.000 1.030 43 N CA 2.172 55.330 53.050 0.181 0.000 0.870 43 N CB -0.603 37.974 38.487 0.151 0.000 1.045 43 N HN 0.102 nan 8.380 nan 0.000 0.434 44 S N 0.099 115.869 115.700 0.118 0.000 2.371 44 S HA 0.074 4.544 4.470 0.001 0.000 0.224 44 S C 2.115 176.887 174.600 0.287 0.000 1.029 44 S CA 0.767 59.055 58.200 0.147 0.000 0.978 44 S CB -0.510 62.826 63.200 0.225 0.000 0.833 44 S HN 0.526 nan 8.310 nan 0.000 0.466 45 A N 2.198 125.169 122.820 0.251 0.000 1.892 45 A HA -0.215 4.106 4.320 0.001 0.000 0.218 45 A C 2.107 179.829 177.584 0.230 0.000 1.188 45 A CA 2.132 54.317 52.037 0.245 0.000 0.631 45 A CB -0.584 18.509 19.000 0.155 0.000 0.822 45 A HN 0.367 nan 8.150 nan 0.000 0.447 46 R N -1.575 119.045 120.500 0.201 0.000 2.062 46 R HA -0.154 4.186 4.340 0.001 0.000 0.231 46 R C 2.024 178.430 176.300 0.178 0.000 1.136 46 R CA 2.010 58.232 56.100 0.203 0.000 0.948 46 R CB -1.072 29.391 30.300 0.272 0.000 0.845 46 R HN 0.585 nan 8.270 nan 0.000 0.430 47 Y N -0.588 119.695 120.300 -0.028 0.000 2.102 47 Y HA -0.300 4.250 4.550 0.001 0.000 0.280 47 Y C 1.599 177.395 175.900 -0.174 0.000 1.178 47 Y CA 2.319 60.262 58.100 -0.262 0.000 1.146 47 Y CB -0.556 37.476 38.460 -0.713 0.000 0.968 47 Y HN 0.203 nan 8.280 nan 0.000 0.504 48 W N -0.089 121.234 121.300 0.038 0.000 2.436 48 W HA -0.013 4.647 4.660 0.001 0.000 0.284 48 W C 2.720 179.240 176.519 0.002 0.000 1.225 48 W CA 1.514 58.856 57.345 -0.006 0.000 1.271 48 W CB -0.667 28.818 29.460 0.043 0.000 1.114 48 W HN 0.211 nan 8.180 nan 0.000 0.559 49 E N 1.032 121.360 120.200 0.213 0.000 2.085 49 E HA -0.201 4.149 4.350 0.001 0.000 0.194 49 E C 1.479 178.116 176.600 0.063 0.000 0.994 49 E CA 1.853 58.330 56.400 0.129 0.000 0.801 49 E CB -0.885 28.875 29.700 0.100 0.000 0.743 49 E HN 0.420 nan 8.360 nan 0.000 0.453 50 I N -1.066 119.499 120.570 -0.008 0.000 2.163 50 I HA -0.094 4.077 4.170 0.001 0.000 0.240 50 I C 2.516 178.562 176.117 -0.120 0.000 1.081 50 I CA 1.544 62.797 61.300 -0.077 0.000 1.353 50 I CB -0.263 37.671 38.000 -0.110 0.000 1.054 50 I HN 0.372 nan 8.210 nan 0.000 0.407 51 F N 2.182 121.896 119.950 -0.392 0.000 2.063 51 F HA -0.326 4.202 4.527 0.001 0.000 0.298 51 F C 2.461 178.209 175.800 -0.087 0.000 1.109 51 F CA 2.020 59.833 58.000 -0.312 0.000 1.212 51 F CB -0.202 38.602 39.000 -0.326 0.000 0.973 51 F HN -0.015 nan 8.300 nan 0.000 0.480 52 E N 0.117 120.485 120.200 0.281 0.000 2.065 52 E HA -0.213 4.138 4.350 0.001 0.000 0.201 52 E C 2.272 178.862 176.600 -0.016 0.000 1.016 52 E CA 2.294 58.790 56.400 0.160 0.000 0.818 52 E CB -1.095 28.704 29.700 0.166 0.000 0.749 52 E HN 0.458 nan 8.360 nan 0.000 0.453 53 T N 1.415 115.948 114.554 -0.034 0.000 2.652 53 T HA -0.174 4.176 4.350 0.001 0.000 0.267 53 T C 1.997 176.626 174.700 -0.119 0.000 1.039 53 T CA 1.718 63.782 62.100 -0.059 0.000 1.153 53 T CB -0.427 68.413 68.868 -0.046 0.000 0.863 53 T HN 0.383 nan 8.240 nan 0.000 0.428 54 L N 0.539 121.642 121.223 -0.200 0.000 2.240 54 L HA 0.230 4.570 4.340 0.001 0.000 0.211 54 L C 2.578 179.227 176.870 -0.369 0.000 1.106 54 L CA 1.092 55.775 54.840 -0.262 0.000 0.793 54 L CB -0.416 41.478 42.059 -0.274 0.000 0.927 54 L HN 0.048 nan 8.230 nan 0.000 0.446 55 R N 0.743 120.966 120.500 -0.461 0.000 2.091 55 R HA -0.176 4.165 4.340 0.001 0.000 0.238 55 R C 2.203 178.404 176.300 -0.164 0.000 1.136 55 R CA 2.398 58.268 56.100 -0.384 0.000 0.959 55 R CB -0.931 29.169 30.300 -0.333 0.000 0.856 55 R HN 0.578 nan 8.270 nan 0.000 0.437 56 T N 0.325 114.817 114.554 -0.105 0.000 2.746 56 T HA -0.201 4.150 4.350 0.001 0.000 0.267 56 T C 1.637 176.317 174.700 -0.033 0.000 1.039 56 T CA 1.595 63.676 62.100 -0.032 0.000 1.142 56 T CB -0.313 68.547 68.868 -0.015 0.000 0.866 56 T HN 0.664 nan 8.240 nan 0.000 0.444 57 E N -0.384 119.776 120.200 -0.065 0.000 2.290 57 E HA 0.120 4.470 4.350 0.001 0.000 0.197 57 E C 2.178 178.766 176.600 -0.020 0.000 0.948 57 E CA 0.476 56.855 56.400 -0.036 0.000 0.895 57 E CB -0.664 29.014 29.700 -0.037 0.000 0.865 57 E HN 0.309 nan 8.360 nan 0.000 0.486 58 L N 0.726 121.885 121.223 -0.107 0.000 2.046 58 L HA 0.072 4.413 4.340 0.001 0.000 0.208 58 L C 1.978 178.842 176.870 -0.010 0.000 1.077 58 L CA 2.431 57.186 54.840 -0.143 0.000 0.747 58 L CB -0.953 40.789 42.059 -0.528 0.000 0.896 58 L HN 0.751 nan 8.230 nan 0.000 0.432 59 G N -2.466 106.299 108.800 -0.058 0.000 2.259 59 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 59 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 59 G C 0.110 175.063 174.900 0.088 0.000 1.001 59 G CA 0.309 45.448 45.100 0.066 0.000 0.627 59 G HN 1.228 nan 8.290 nan 0.000 0.501 60 Y N -0.833 119.441 120.300 -0.043 0.000 2.633 60 Y HA 0.844 5.394 4.550 0.001 0.000 0.339 60 Y C 0.174 175.996 175.900 -0.131 0.000 1.045 60 Y CA -1.451 56.619 58.100 -0.050 0.000 1.098 60 Y CB 1.074 39.504 38.460 -0.049 0.000 1.296 60 Y HN 0.805 nan 8.280 nan 0.000 0.494 61 A N 2.075 124.925 122.820 0.049 0.000 2.444 61 A HA 0.232 4.552 4.320 0.001 0.000 0.287 61 A C -0.802 176.623 177.584 -0.266 0.000 1.195 61 A CA 0.004 51.913 52.037 -0.214 0.000 0.858 61 A CB -0.816 18.246 19.000 0.104 0.000 1.117 61 A HN 0.640 nan 8.150 nan 0.000 0.521 62 D N 2.669 122.698 120.400 -0.618 0.000 2.477 62 D HA 0.388 5.028 4.640 0.001 0.000 0.239 62 D C 0.403 176.645 176.300 -0.096 0.000 1.102 62 D CA -0.306 53.538 54.000 -0.260 0.000 0.901 62 D CB 0.069 40.656 40.800 -0.355 0.000 1.026 62 D HN 0.486 nan 8.370 nan 0.000 0.515 63 Y N 1.812 122.322 120.300 0.349 0.000 2.145 63 Y HA -0.149 4.402 4.550 0.001 0.000 0.286 63 Y C 2.016 178.097 175.900 0.301 0.000 1.145 63 Y CA 0.546 58.883 58.100 0.395 0.000 1.148 63 Y CB -0.402 38.058 38.460 -0.000 0.000 0.981 63 Y HN 0.375 nan 8.280 nan 0.000 0.507 64 L N 0.277 121.809 121.223 0.515 0.000 1.989 64 L HA -0.102 4.238 4.340 0.001 0.000 0.211 64 L C 2.437 179.475 176.870 0.280 0.000 1.071 64 L CA 2.325 57.447 54.840 0.470 0.000 0.749 64 L CB -1.233 41.098 42.059 0.453 0.000 0.890 64 L HN 0.232 nan 8.230 nan 0.000 0.431 65 G N -1.444 107.463 108.800 0.179 0.000 2.408 65 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 65 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 65 G C 1.597 176.541 174.900 0.073 0.000 1.150 65 G CA 0.695 45.847 45.100 0.087 0.000 0.776 65 G HN 0.644 nan 8.290 nan 0.000 0.542 66 A N 0.160 123.019 122.820 0.064 0.000 1.978 66 A HA 0.055 4.375 4.320 0.001 0.000 0.220 66 A C 2.289 180.007 177.584 0.223 0.000 1.170 66 A CA 1.435 53.477 52.037 0.008 0.000 0.636 66 A CB -0.294 18.625 19.000 -0.136 0.000 0.810 66 A HN 0.351 nan 8.150 nan 0.000 0.448 67 L N -0.511 120.931 121.223 0.366 0.000 2.131 67 L HA -0.057 4.284 4.340 0.001 0.000 0.206 67 L C 2.503 179.530 176.870 0.263 0.000 1.087 67 L CA 1.826 56.886 54.840 0.367 0.000 0.767 67 L CB -0.867 41.354 42.059 0.270 0.000 0.917 67 L HN 0.482 nan 8.230 nan 0.000 0.441 68 Q N -0.997 118.918 119.800 0.192 0.000 2.050 68 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 68 Q C 2.305 178.371 176.000 0.111 0.000 0.980 68 Q CA 1.694 57.576 55.803 0.131 0.000 0.840 68 Q CB -0.169 28.629 28.738 0.100 0.000 0.898 68 Q HN 0.388 nan 8.270 nan 0.000 0.424 69 R N -0.473 120.088 120.500 0.103 0.000 2.105 69 R HA -0.193 4.147 4.340 0.001 0.000 0.239 69 R C 2.115 178.475 176.300 0.100 0.000 1.135 69 R CA 1.531 57.673 56.100 0.071 0.000 0.967 69 R CB -0.330 29.992 30.300 0.037 0.000 0.861 69 R HN 0.312 nan 8.270 nan 0.000 0.442 70 Y N 1.267 121.596 120.300 0.048 0.000 2.181 70 Y HA -0.244 4.306 4.550 0.001 0.000 0.288 70 Y C 2.495 178.416 175.900 0.036 0.000 1.146 70 Y CA 1.761 59.897 58.100 0.060 0.000 1.164 70 Y CB -0.115 38.434 38.460 0.147 0.000 0.982 70 Y HN -0.098 nan 8.280 nan 0.000 0.515 71 R N 0.226 120.786 120.500 0.101 0.000 2.073 71 R HA -0.163 4.177 4.340 0.001 0.000 0.234 71 R C 2.179 178.432 176.300 -0.078 0.000 1.134 71 R CA 1.919 58.017 56.100 -0.004 0.000 0.952 71 R CB -0.557 29.779 30.300 0.060 0.000 0.850 71 R HN 0.457 nan 8.270 nan 0.000 0.433 72 L N 0.476 121.676 121.223 -0.039 0.000 2.013 72 L HA -0.223 4.117 4.340 0.001 0.000 0.212 72 L C 2.356 179.171 176.870 -0.091 0.000 1.073 72 L CA 1.933 56.744 54.840 -0.047 0.000 0.753 72 L CB -0.597 41.449 42.059 -0.021 0.000 0.890 72 L HN 0.424 nan 8.230 nan 0.000 0.432 73 E N -0.651 119.467 120.200 -0.137 0.000 2.107 73 E HA -0.175 4.175 4.350 0.001 0.000 0.191 73 E C 0.798 177.246 176.600 -0.253 0.000 0.982 73 E CA 0.687 56.984 56.400 -0.171 0.000 0.809 73 E CB 0.201 29.806 29.700 -0.158 0.000 0.756 73 E HN 0.251 nan 8.360 nan 0.000 0.459 74 Q N -0.315 119.224 119.800 -0.436 0.000 2.943 74 Q HA 0.107 4.447 4.340 0.001 0.000 0.327 74 Q C -2.072 173.759 176.000 -0.281 0.000 0.937 74 Q CA -1.497 54.044 55.803 -0.435 0.000 0.914 74 Q CB 1.193 29.462 28.738 -0.781 0.000 1.339 74 Q HN 0.032 nan 8.270 nan 0.000 0.417 75 P HA -0.187 nan 4.420 nan 0.000 0.222 75 P C 0.335 177.603 177.300 -0.053 0.000 1.147 75 P CA 1.083 64.131 63.100 -0.086 0.000 0.790 75 P CB 0.300 31.964 31.700 -0.060 0.000 0.780 76 R N -0.989 119.480 120.500 -0.052 0.000 2.290 76 R HA 0.145 4.485 4.340 0.001 0.000 0.197 76 R C 0.616 176.910 176.300 -0.008 0.000 0.913 76 R CA -0.049 56.037 56.100 -0.023 0.000 1.040 76 R CB -0.695 29.595 30.300 -0.018 0.000 0.992 76 R HN -0.074 nan 8.270 nan 0.000 0.500 77 D N 2.135 122.529 120.400 -0.010 0.000 2.545 77 D HA 0.038 4.678 4.640 0.001 0.000 0.227 77 D C 0.051 176.377 176.300 0.043 0.000 1.150 77 D CA 0.187 54.209 54.000 0.036 0.000 1.046 77 D CB 0.862 41.723 40.800 0.100 0.000 1.098 77 D HN 0.071 nan 8.370 nan 0.000 0.502 78 T N 2.104 116.666 114.554 0.013 0.000 2.985 78 T HA -0.131 4.219 4.350 0.001 0.000 0.266 78 T C 1.835 176.512 174.700 -0.037 0.000 1.076 78 T CA 0.882 62.984 62.100 0.002 0.000 1.135 78 T CB 0.099 68.970 68.868 0.005 0.000 0.890 78 T HN 0.513 nan 8.240 nan 0.000 0.480 79 R N 1.131 121.595 120.500 -0.060 0.000 2.161 79 R HA 0.272 4.613 4.340 0.001 0.000 0.213 79 R C 2.281 178.297 176.300 -0.474 0.000 1.055 79 R CA 0.488 56.514 56.100 -0.123 0.000 0.996 79 R CB -0.843 29.460 30.300 0.007 0.000 0.901 79 R HN 0.269 nan 8.270 nan 0.000 0.456 80 L N 1.179 122.057 121.223 -0.575 0.000 2.187 80 L HA -0.076 4.264 4.340 0.001 0.000 0.213 80 L C 1.910 178.334 176.870 -0.743 0.000 1.100 80 L CA 1.249 55.460 54.840 -1.048 0.000 0.765 80 L CB -0.118 41.542 42.059 -0.664 0.000 0.904 80 L HN 0.281 nan 8.230 nan 0.000 0.437 81 L N -0.686 120.326 121.223 -0.351 0.000 2.187 81 L HA -0.171 4.170 4.340 0.001 0.000 0.213 81 L C 1.400 178.177 176.870 -0.155 0.000 1.100 81 L CA 0.515 55.241 54.840 -0.190 0.000 0.765 81 L CB -0.632 41.399 42.059 -0.048 0.000 0.904 81 L HN 0.239 nan 8.230 nan 0.000 0.437 85 S N 1.473 117.286 115.700 0.188 0.000 2.402 85 S HA 0.086 4.556 4.470 0.001 0.000 0.229 85 S C 1.332 176.007 174.600 0.126 0.000 1.021 85 S CA 1.066 59.359 58.200 0.156 0.000 0.974 85 S CB -0.302 62.983 63.200 0.141 0.000 0.800 85 S HN 0.481 nan 8.310 nan 0.000 0.484 86 F N 2.305 122.225 119.950 -0.049 0.000 2.095 86 F HA -0.086 4.441 4.527 0.001 0.000 0.298 86 F C 1.802 177.567 175.800 -0.059 0.000 1.104 86 F CA 1.351 59.245 58.000 -0.177 0.000 1.232 86 F CB -0.276 38.472 39.000 -0.419 0.000 0.987 86 F HN 0.104 nan 8.300 nan 0.000 0.475 87 L N -0.268 121.040 121.223 0.141 0.000 2.083 87 L HA -0.221 4.120 4.340 0.001 0.000 0.209 87 L C 2.379 179.379 176.870 0.217 0.000 1.083 87 L CA 1.243 56.142 54.840 0.098 0.000 0.752 87 L CB -0.606 41.414 42.059 -0.066 0.000 0.899 87 L HN 0.192 nan 8.230 nan 0.000 0.433 88 I N -0.422 120.278 120.570 0.217 0.000 2.493 88 I HA -0.242 3.928 4.170 0.001 0.000 0.254 88 I C 1.242 177.416 176.117 0.095 0.000 1.160 88 I CA 1.182 62.603 61.300 0.202 0.000 1.445 88 I CB -0.090 38.000 38.000 0.150 0.000 1.086 88 I HN 0.250 nan 8.210 nan 0.000 0.433 89 D N -1.053 119.330 120.400 -0.029 0.000 2.431 89 D HA 0.040 4.681 4.640 0.001 0.000 0.213 89 D C 0.089 176.211 176.300 -0.297 0.000 1.130 89 D CA -0.139 53.784 54.000 -0.129 0.000 0.834 89 D CB 0.286 41.008 40.800 -0.131 0.000 0.985 89 D HN 0.158 nan 8.370 nan 0.000 0.504 90 Y N 3.421 123.374 120.300 -0.578 0.000 2.597 90 Y HA 0.091 4.641 4.550 0.001 0.000 0.336 90 Y C -1.815 173.584 175.900 -0.835 0.000 1.216 90 Y CA -1.336 56.240 58.100 -0.873 0.000 1.463 90 Y CB 0.760 38.531 38.460 -1.149 0.000 1.303 90 Y HN -0.135 nan 8.280 nan 0.000 0.576 91 P HA 0.039 nan 4.420 nan 0.000 0.252 91 P C -0.140 177.005 177.300 -0.257 0.000 1.727 91 P CA 0.315 63.129 63.100 -0.477 0.000 1.134 91 P CB -0.386 31.034 31.700 -0.467 0.000 1.876 92 F N 2.002 122.008 119.950 0.093 0.000 2.234 92 F HA -0.098 4.429 4.527 0.001 0.000 0.299 92 F C 2.568 178.388 175.800 0.032 0.000 1.087 92 F CA 1.362 59.441 58.000 0.132 0.000 1.340 92 F CB -1.196 37.868 39.000 0.107 0.000 1.031 92 F HN 0.249 nan 8.300 nan 0.000 0.500 93 A N -0.479 122.430 122.820 0.149 0.000 1.978 93 A HA -0.185 4.135 4.320 0.001 0.000 0.220 93 A C 2.323 179.911 177.584 0.007 0.000 1.170 93 A CA 2.008 54.083 52.037 0.062 0.000 0.636 93 A CB -1.022 17.995 19.000 0.028 0.000 0.810 93 A HN 0.313 nan 8.150 nan 0.000 0.448 94 S N -0.586 115.094 115.700 -0.034 0.000 2.507 94 S HA -0.042 4.428 4.470 0.001 0.000 0.235 94 S C 1.813 176.357 174.600 -0.094 0.000 0.988 94 S CA 0.681 58.833 58.200 -0.080 0.000 0.944 94 S CB -0.125 62.989 63.200 -0.142 0.000 0.762 94 S HN 0.527 nan 8.310 nan 0.000 0.526 95 R N 0.809 121.280 120.500 -0.049 0.000 2.237 95 R HA 0.209 4.549 4.340 0.001 0.000 0.195 95 R C 0.304 176.489 176.300 -0.192 0.000 0.956 95 R CA 0.064 56.101 56.100 -0.105 0.000 1.029 95 R CB -0.571 29.748 30.300 0.031 0.000 0.972 95 R HN 0.255 nan 8.270 nan 0.000 0.493 96 V N 3.359 123.215 119.914 -0.096 0.000 2.584 96 V HA -0.166 3.954 4.120 0.001 0.000 0.303 96 V C 0.357 176.407 176.094 -0.074 0.000 1.035 96 V CA 0.359 62.603 62.300 -0.093 0.000 1.172 96 V CB -0.557 31.256 31.823 -0.017 0.000 0.896 96 V HN 0.067 nan 8.190 nan 0.000 0.486 97 Y N 5.831 126.138 120.300 0.012 0.000 2.480 97 Y HA 0.217 4.768 4.550 0.001 0.000 0.338 97 Y C -1.438 174.457 175.900 -0.008 0.000 1.220 97 Y CA -2.046 56.058 58.100 0.005 0.000 1.430 97 Y CB -0.241 38.223 38.460 0.006 0.000 1.311 97 Y HN 0.497 nan 8.280 nan 0.000 0.575 98 P HA 0.109 nan 4.420 nan 0.000 0.264 98 P C 0.621 177.957 177.300 0.060 0.000 1.193 98 P CA 1.376 64.528 63.100 0.087 0.000 0.763 98 P CB 0.452 32.193 31.700 0.068 0.000 0.810 99 G N 2.593 111.410 108.800 0.028 0.000 2.179 99 G HA2 -0.326 3.635 3.960 0.001 0.000 0.260 99 G HA3 -0.326 3.635 3.960 0.001 0.000 0.260 99 G C 1.112 176.006 174.900 -0.009 0.000 0.977 99 G CA 0.422 45.525 45.100 0.004 0.000 0.641 99 G HN 0.676 nan 8.290 nan 0.000 0.533 100 A N -0.020 122.806 122.820 0.009 0.000 1.897 100 A HA 0.403 4.723 4.320 0.001 0.000 0.215 100 A C 2.407 179.937 177.584 -0.090 0.000 1.181 100 A CA 1.705 53.725 52.037 -0.029 0.000 0.620 100 A CB -0.299 18.718 19.000 0.028 0.000 0.821 100 A HN 0.729 nan 8.150 nan 0.000 0.443 101 L N -0.420 120.768 121.223 -0.059 0.000 2.141 101 L HA -0.153 4.187 4.340 0.001 0.000 0.209 101 L C 2.222 179.047 176.870 -0.074 0.000 1.094 101 L CA 1.001 55.799 54.840 -0.070 0.000 0.763 101 L CB -0.657 41.378 42.059 -0.040 0.000 0.908 101 L HN 0.338 nan 8.230 nan 0.000 0.437 102 N N 0.626 119.293 118.700 -0.057 0.000 2.106 102 N HA -0.128 4.613 4.740 0.001 0.000 0.188 102 N C 1.946 177.410 175.510 -0.076 0.000 1.029 102 N CA 1.573 54.591 53.050 -0.055 0.000 0.848 102 N CB -0.370 38.095 38.487 -0.036 0.000 1.007 102 N HN 0.254 nan 8.380 nan 0.000 0.423 103 A N 1.016 123.786 122.820 -0.084 0.000 1.892 103 A HA -0.127 4.193 4.320 0.001 0.000 0.218 103 A C 2.336 179.828 177.584 -0.154 0.000 1.188 103 A CA 1.219 53.199 52.037 -0.096 0.000 0.631 103 A CB -0.914 18.045 19.000 -0.068 0.000 0.822 103 A HN 0.266 nan 8.150 nan 0.000 0.447 104 L N -1.488 119.609 121.223 -0.211 0.000 2.093 104 L HA -0.169 4.171 4.340 0.001 0.000 0.208 104 L C 2.891 179.673 176.870 -0.148 0.000 1.085 104 L CA 1.496 56.187 54.840 -0.250 0.000 0.755 104 L CB -0.364 41.519 42.059 -0.293 0.000 0.904 104 L HN 0.353 nan 8.230 nan 0.000 0.435 105 R N -1.431 119.003 120.500 -0.110 0.000 2.093 105 R HA -0.105 4.236 4.340 0.001 0.000 0.224 105 R C 2.566 178.823 176.300 -0.071 0.000 1.101 105 R CA 1.222 57.278 56.100 -0.073 0.000 0.979 105 R CB -0.911 29.357 30.300 -0.053 0.000 0.877 105 R HN 0.552 nan 8.270 nan 0.000 0.441 106 H N 1.224 120.243 119.070 -0.085 0.000 2.299 106 H HA 0.080 4.636 4.556 0.001 0.000 0.302 106 H C 2.148 177.404 175.328 -0.120 0.000 1.078 106 H CA 1.552 57.551 56.048 -0.083 0.000 1.323 106 H CB -0.642 29.072 29.762 -0.080 0.000 1.381 106 H HN 0.059 nan 8.280 nan 0.000 0.498 107 L N 0.545 121.641 121.223 -0.211 0.000 2.093 107 L HA -0.037 4.303 4.340 0.001 0.000 0.208 107 L C 3.226 179.964 176.870 -0.220 0.000 1.085 107 L CA 0.891 55.479 54.840 -0.420 0.000 0.755 107 L CB -0.583 41.000 42.059 -0.792 0.000 0.904 107 L HN 0.633 nan 8.230 nan 0.000 0.435 108 G N -0.224 108.514 108.800 -0.102 0.000 2.501 108 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 108 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 108 G C 1.680 176.589 174.900 0.016 0.000 1.114 108 G CA 0.806 45.902 45.100 -0.005 0.000 0.757 108 G HN 0.484 nan 8.290 nan 0.000 0.559 109 A N -0.115 122.703 122.820 -0.003 0.000 2.066 109 A HA 0.142 4.462 4.320 0.001 0.000 0.218 109 A C 2.486 180.099 177.584 0.049 0.000 1.157 109 A CA 1.390 53.436 52.037 0.015 0.000 0.670 109 A CB -0.033 18.967 19.000 -0.000 0.000 0.804 109 A HN 0.235 nan 8.150 nan 0.000 0.453 110 R N -1.626 118.930 120.500 0.092 0.000 2.307 110 R HA 0.439 4.780 4.340 0.001 0.000 0.200 110 R C 0.762 177.202 176.300 0.233 0.000 0.893 110 R CA 0.552 56.753 56.100 0.168 0.000 1.042 110 R CB 0.174 30.608 30.300 0.223 0.000 1.059 110 R HN 0.946 nan 8.270 nan 0.000 0.530 111 G N -0.189 108.777 108.800 0.276 0.000 2.356 111 G HA2 0.367 4.327 3.960 0.001 0.000 0.294 111 G HA3 0.367 4.327 3.960 0.001 0.000 0.294 111 G C -3.179 171.794 174.900 0.121 0.000 1.423 111 G CA -1.213 43.961 45.100 0.123 0.000 0.806 111 G HN -0.103 nan 8.290 nan 0.000 0.527 112 P HA 0.200 nan 4.420 nan 0.000 0.261 112 P C 0.409 177.765 177.300 0.094 0.000 1.183 112 P CA 0.435 63.498 63.100 -0.061 0.000 0.761 112 P CB 0.343 31.928 31.700 -0.192 0.000 0.785 113 T N 0.591 115.209 114.554 0.107 0.000 2.845 113 T HA 0.600 4.950 4.350 0.001 0.000 0.288 113 T C -0.202 174.499 174.700 0.003 0.000 0.980 113 T CA -0.661 61.544 62.100 0.175 0.000 1.071 113 T CB 0.767 69.705 68.868 0.117 0.000 0.941 113 T HN 0.072 nan 8.240 nan 0.000 0.487 114 V N 3.336 123.273 119.914 0.038 0.000 2.851 114 V HA 0.421 4.541 4.120 0.001 0.000 0.307 114 V C -0.441 175.659 176.094 0.009 0.000 1.129 114 V CA -1.002 61.204 62.300 -0.156 0.000 0.932 114 V CB 2.122 33.661 31.823 -0.474 0.000 1.024 114 V HN 0.926 nan 8.190 nan 0.000 0.426 115 I N 4.902 125.425 120.570 -0.079 0.000 2.331 115 I HA 0.401 4.571 4.170 0.001 0.000 0.292 115 I C -0.916 175.160 176.117 -0.069 0.000 0.998 115 I CA -0.509 60.770 61.300 -0.034 0.000 1.267 115 I CB 1.506 39.448 38.000 -0.097 0.000 1.386 115 I HN 0.343 nan 8.210 nan 0.000 0.476 116 L N 7.392 128.609 121.223 -0.010 0.000 2.353 116 L HA 0.487 4.827 4.340 0.001 0.000 0.270 116 L C -0.525 176.334 176.870 -0.018 0.000 1.003 116 L CA 0.242 55.071 54.840 -0.018 0.000 0.862 116 L CB 1.248 43.327 42.059 0.032 0.000 1.221 116 L HN 0.529 nan 8.230 nan 0.000 0.430 117 S N 2.981 118.639 115.700 -0.070 0.000 2.548 117 S HA 0.633 5.104 4.470 0.001 0.000 0.286 117 S C -1.027 173.499 174.600 -0.123 0.000 1.098 117 S CA -0.748 57.409 58.200 -0.073 0.000 0.930 117 S CB 1.190 64.348 63.200 -0.070 0.000 1.070 117 S HN 0.594 nan 8.310 nan 0.000 0.480 118 D N 1.436 121.740 120.400 -0.161 0.000 2.345 118 D HA 0.641 5.281 4.640 0.001 0.000 0.247 118 D C 0.310 176.318 176.300 -0.486 0.000 1.108 118 D CA 0.641 54.414 54.000 -0.378 0.000 0.894 118 D CB 1.447 41.995 40.800 -0.420 0.000 1.203 118 D HN 0.802 nan 8.370 nan 0.000 0.430 119 G N 0.890 109.286 108.800 -0.673 0.000 2.547 119 G HA2 0.341 4.301 3.960 0.001 0.000 0.291 119 G HA3 0.341 4.301 3.960 0.001 0.000 0.291 119 G C -1.043 173.741 174.900 -0.194 0.000 1.471 119 G CA -0.785 44.093 45.100 -0.370 0.000 0.798 119 G HN 0.429 nan 8.290 nan 0.000 0.504 120 D N -1.311 119.161 120.400 0.120 0.000 2.447 120 D HA 0.226 4.867 4.640 0.001 0.000 0.265 120 D C 1.578 177.951 176.300 0.121 0.000 1.250 120 D CA 0.273 54.394 54.000 0.200 0.000 1.046 120 D CB 1.236 42.235 40.800 0.332 0.000 1.095 120 D HN 0.876 nan 8.370 nan 0.000 0.555 121 V N -2.784 117.192 119.914 0.104 0.000 3.647 121 V HA 0.124 4.244 4.120 0.001 0.000 0.279 121 V C 1.239 177.339 176.094 0.009 0.000 1.314 121 V CA 0.106 62.437 62.300 0.053 0.000 1.125 121 V CB -0.043 31.806 31.823 0.043 0.000 0.907 121 V HN 0.437 nan 8.190 nan 0.000 0.434 122 V N -1.198 118.703 119.914 -0.022 0.000 3.001 122 V HA 0.269 4.389 4.120 0.001 0.000 0.228 122 V C 1.958 177.953 176.094 -0.165 0.000 1.204 122 V CA 0.984 63.165 62.300 -0.200 0.000 1.247 122 V CB -0.353 31.175 31.823 -0.492 0.000 1.093 122 V HN 0.377 nan 8.190 nan 0.000 0.504 123 F N 0.731 120.756 119.950 0.124 0.000 2.128 123 F HA -0.068 4.460 4.527 0.001 0.000 0.295 123 F C 2.583 178.432 175.800 0.082 0.000 1.100 123 F CA 1.770 59.845 58.000 0.126 0.000 1.260 123 F CB -0.644 38.486 39.000 0.216 0.000 1.009 123 F HN 0.129 nan 8.300 nan 0.000 0.476 124 Q N 0.683 120.661 119.800 0.296 0.000 2.020 124 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 124 Q C -0.714 175.340 176.000 0.090 0.000 0.982 124 Q CA 1.999 57.892 55.803 0.151 0.000 0.838 124 Q CB -1.552 27.253 28.738 0.112 0.000 0.899 124 Q HN 0.121 nan 8.270 nan 0.000 0.423 125 P HA -0.166 nan 4.420 nan 0.000 0.215 125 P C 0.706 178.067 177.300 0.101 0.000 1.153 125 P CA 1.512 64.726 63.100 0.191 0.000 0.853 125 P CB -0.158 31.643 31.700 0.169 0.000 0.788 126 R N 0.633 121.147 120.500 0.022 0.000 2.083 126 R HA -0.191 4.149 4.340 0.001 0.000 0.237 126 R C 2.364 178.634 176.300 -0.049 0.000 1.137 126 R CA 1.953 58.047 56.100 -0.010 0.000 0.951 126 R CB -0.516 29.808 30.300 0.039 0.000 0.851 126 R HN 0.029 nan 8.270 nan 0.000 0.434 127 K N 0.595 120.873 120.400 -0.203 0.000 2.009 127 K HA -0.185 4.136 4.320 0.001 0.000 0.210 127 K C 2.029 178.439 176.600 -0.318 0.000 1.049 127 K CA 2.113 57.984 56.287 -0.693 0.000 0.929 127 K CB -0.241 31.759 32.500 -0.833 0.000 0.714 127 K HN 0.262 nan 8.250 nan 0.000 0.440 128 I N 1.163 121.692 120.570 -0.068 0.000 2.226 128 I HA -0.260 3.911 4.170 0.001 0.000 0.245 128 I C 2.624 178.870 176.117 0.214 0.000 1.100 128 I CA 1.251 62.609 61.300 0.096 0.000 1.374 128 I CB -0.433 37.667 38.000 0.167 0.000 1.057 128 I HN 0.287 nan 8.210 nan 0.000 0.413 129 A N 0.877 123.815 122.820 0.197 0.000 1.855 129 A HA -0.147 4.173 4.320 0.001 0.000 0.215 129 A C 2.429 180.032 177.584 0.033 0.000 1.191 129 A CA 1.311 53.366 52.037 0.031 0.000 0.613 129 A CB -0.513 18.297 19.000 -0.318 0.000 0.829 129 A HN 0.271 nan 8.150 nan 0.000 0.442 130 R N 0.322 120.852 120.500 0.051 0.000 2.189 130 R HA -0.071 4.269 4.340 0.001 0.000 0.218 130 R C 2.365 178.763 176.300 0.164 0.000 1.074 130 R CA 1.245 57.415 56.100 0.117 0.000 0.991 130 R CB -0.318 30.107 30.300 0.209 0.000 0.883 130 R HN 0.735 nan 8.270 nan 0.000 0.457 131 S N -0.776 115.018 115.700 0.158 0.000 2.474 131 S HA -0.026 4.444 4.470 0.001 0.000 0.235 131 S C 1.559 176.217 174.600 0.096 0.000 0.997 131 S CA 0.958 59.252 58.200 0.157 0.000 0.949 131 S CB 0.143 63.403 63.200 0.099 0.000 0.766 131 S HN 0.492 nan 8.310 nan 0.000 0.517 132 G N 0.755 109.609 108.800 0.090 0.000 2.175 132 G HA2 -0.242 3.719 3.960 0.001 0.000 0.244 132 G HA3 -0.242 3.719 3.960 0.001 0.000 0.244 132 G C 0.595 175.545 174.900 0.083 0.000 0.982 132 G CA 0.368 45.512 45.100 0.074 0.000 0.641 132 G HN 0.515 nan 8.290 nan 0.000 0.527 133 L N -0.762 120.514 121.223 0.089 0.000 2.131 133 L HA 0.131 4.471 4.340 0.001 0.000 0.206 133 L C 2.654 179.582 176.870 0.097 0.000 1.087 133 L CA 1.055 55.926 54.840 0.051 0.000 0.767 133 L CB -0.357 41.711 42.059 0.014 0.000 0.917 133 L HN 0.454 nan 8.230 nan 0.000 0.441 134 W N 1.967 123.248 121.300 -0.032 0.000 2.304 134 W HA -0.287 4.373 4.660 0.001 0.000 0.315 134 W C 1.902 178.411 176.519 -0.016 0.000 1.233 134 W CA 2.118 59.449 57.345 -0.023 0.000 1.261 134 W CB -0.209 29.240 29.460 -0.019 0.000 1.150 134 W HN 0.295 nan 8.180 nan 0.000 0.494 135 D N -0.345 120.240 120.400 0.309 0.000 2.234 135 D HA -0.144 4.496 4.640 0.001 0.000 0.205 135 D C 1.790 178.144 176.300 0.091 0.000 0.962 135 D CA 1.201 55.318 54.000 0.194 0.000 0.855 135 D CB -0.246 40.630 40.800 0.127 0.000 0.951 135 D HN 0.183 nan 8.370 nan 0.000 0.500 136 E N 0.919 121.152 120.200 0.055 0.000 2.051 136 E HA -0.139 4.212 4.350 0.001 0.000 0.192 136 E C 1.854 178.440 176.600 -0.024 0.000 0.991 136 E CA 0.795 57.194 56.400 -0.000 0.000 0.799 136 E CB -0.028 29.653 29.700 -0.032 0.000 0.748 136 E HN 0.209 nan 8.360 nan 0.000 0.449 137 V N -1.560 118.330 119.914 -0.041 0.000 3.499 137 V HA 0.194 4.314 4.120 0.001 0.000 0.308 137 V C -0.180 175.890 176.094 -0.039 0.000 1.319 137 V CA 0.580 62.842 62.300 -0.064 0.000 1.194 137 V CB -1.187 30.569 31.823 -0.112 0.000 1.072 137 V HN 0.293 nan 8.190 nan 0.000 0.426 138 E N 0.784 120.993 120.200 0.014 0.000 2.360 138 E HA -0.255 4.095 4.350 0.001 0.000 0.238 138 E C 1.307 177.939 176.600 0.053 0.000 1.186 138 E CA 0.490 56.924 56.400 0.056 0.000 0.719 138 E CB -1.703 28.025 29.700 0.046 0.000 1.236 138 E HN 1.348 nan 8.360 nan 0.000 0.386 139 G N 0.268 109.063 108.800 -0.010 0.000 2.179 139 G HA2 -0.412 3.549 3.960 0.001 0.000 0.260 139 G HA3 -0.412 3.549 3.960 0.001 0.000 0.260 139 G C 0.329 175.069 174.900 -0.268 0.000 0.977 139 G CA 0.416 45.435 45.100 -0.136 0.000 0.641 139 G HN 0.340 nan 8.290 nan 0.000 0.533 140 R N 0.359 120.755 120.500 -0.173 0.000 3.247 140 R HA 0.420 4.760 4.340 0.001 0.000 0.212 140 R C -0.460 175.690 176.300 -0.251 0.000 1.604 140 R CA 0.049 56.096 56.100 -0.088 0.000 1.279 140 R CB 0.470 30.741 30.300 -0.048 0.000 1.277 140 R HN 0.174 nan 8.270 nan 0.000 0.669 141 V N 4.147 123.843 119.914 -0.363 0.000 2.577 141 V HA 0.416 4.536 4.120 0.001 0.000 0.303 141 V C -0.322 175.563 176.094 -0.349 0.000 1.042 141 V CA -0.776 61.227 62.300 -0.496 0.000 0.872 141 V CB 2.279 33.456 31.823 -1.076 0.000 0.998 141 V HN 0.487 nan 8.190 nan 0.000 0.423 142 L N 5.937 126.985 121.223 -0.292 0.000 2.385 142 L HA 0.685 5.026 4.340 0.001 0.000 0.273 142 L C -1.079 175.486 176.870 -0.508 0.000 0.990 142 L CA -0.437 54.168 54.840 -0.391 0.000 0.821 142 L CB 2.231 44.117 42.059 -0.289 0.000 1.279 142 L HN 0.500 nan 8.230 nan 0.000 0.412 143 I N 2.783 122.988 120.570 -0.607 0.000 2.478 143 I HA 0.463 4.633 4.170 0.001 0.000 0.287 143 I C -1.141 174.685 176.117 -0.485 0.000 1.042 143 I CA -0.394 60.647 61.300 -0.431 0.000 1.067 143 I CB 1.713 39.592 38.000 -0.202 0.000 1.233 143 I HN 0.343 nan 8.210 nan 0.000 0.431 144 Y N 4.311 124.534 120.300 -0.130 0.000 2.665 144 Y HA 0.519 5.069 4.550 0.001 0.000 0.336 144 Y C 0.824 176.575 175.900 -0.247 0.000 1.085 144 Y CA -0.940 57.085 58.100 -0.125 0.000 1.096 144 Y CB 1.180 39.592 38.460 -0.080 0.000 1.301 144 Y HN 0.362 nan 8.280 nan 0.000 0.493 145 I N -0.274 120.301 120.570 0.008 0.000 2.339 145 I HA -0.073 4.097 4.170 0.001 0.000 0.245 145 I C -0.199 175.722 176.117 -0.326 0.000 1.096 145 I CA 0.945 62.140 61.300 -0.174 0.000 1.408 145 I CB -0.021 37.929 38.000 -0.084 0.000 1.092 145 I HN 0.508 nan 8.210 nan 0.000 0.423 146 H N 1.099 120.210 119.070 0.068 0.000 2.716 146 H HA 0.171 4.727 4.556 0.001 0.000 0.260 146 H C 0.647 175.947 175.328 -0.046 0.000 1.280 146 H CA -0.445 55.618 56.048 0.025 0.000 1.506 146 H CB 0.727 30.494 29.762 0.008 0.000 1.514 146 H HN 0.054 nan 8.280 nan 0.000 0.502 147 K N 2.109 122.554 120.400 0.076 0.000 2.209 147 K HA -0.161 4.160 4.320 0.001 0.000 0.204 147 K C 1.380 177.925 176.600 -0.090 0.000 1.048 147 K CA 1.486 57.803 56.287 0.051 0.000 0.940 147 K CB 0.299 32.882 32.500 0.138 0.000 0.729 147 K HN 0.554 nan 8.250 nan 0.000 0.451 148 E N 1.796 121.943 120.200 -0.088 0.000 2.347 148 E HA -0.046 4.305 4.350 0.001 0.000 0.196 148 E C 0.896 177.385 176.600 -0.185 0.000 1.008 148 E CA 0.249 56.545 56.400 -0.173 0.000 0.852 148 E CB -0.158 29.452 29.700 -0.150 0.000 0.783 148 E HN 0.369 nan 8.360 nan 0.000 0.505 152 D N 1.137 121.569 120.400 0.053 0.000 2.097 152 D HA -0.227 4.413 4.640 0.001 0.000 0.195 152 D C 1.791 178.132 176.300 0.069 0.000 0.989 152 D CA 1.816 55.863 54.000 0.078 0.000 0.827 152 D CB 0.106 40.923 40.800 0.027 0.000 0.966 152 D HN 0.386 nan 8.370 nan 0.000 0.456 153 Q N 0.586 120.403 119.800 0.028 0.000 2.096 153 Q HA -0.099 4.241 4.340 0.001 0.000 0.204 153 Q C 0.810 176.886 176.000 0.128 0.000 0.982 153 Q CA 0.720 56.556 55.803 0.054 0.000 0.850 153 Q CB 0.183 28.936 28.738 0.025 0.000 0.901 153 Q HN 0.027 nan 8.270 nan 0.000 0.422 157 C N 0.782 120.043 119.300 -0.064 0.000 2.476 157 C HA -0.020 4.440 4.460 0.001 0.000 0.278 157 C C 0.845 175.495 174.990 -0.566 0.000 1.274 157 C CA 0.744 59.560 59.018 -0.337 0.000 1.713 157 C CB -0.554 26.960 27.740 -0.376 0.000 2.039 157 C HN 0.284 nan 8.230 nan 0.000 0.484 158 Y N 0.501 120.899 120.300 0.163 0.000 2.837 158 Y HA 0.351 4.901 4.550 0.001 0.000 0.356 158 Y C -2.588 173.454 175.900 0.236 0.000 1.035 158 Y CA -2.712 55.520 58.100 0.219 0.000 1.165 158 Y CB -0.326 38.274 38.460 0.233 0.000 1.147 158 Y HN 0.163 nan 8.280 nan 0.000 0.628 159 P HA 0.304 nan 4.420 nan 0.000 0.271 159 P C -0.367 176.912 177.300 -0.035 0.000 1.233 159 P CA 0.282 63.425 63.100 0.072 0.000 0.764 159 P CB 1.108 32.778 31.700 -0.049 0.000 0.825 160 A N 3.686 126.383 122.820 -0.205 0.000 2.527 160 A HA 0.563 4.884 4.320 0.001 0.000 0.293 160 A C 0.734 178.066 177.584 -0.420 0.000 1.117 160 A CA -0.667 51.094 52.037 -0.459 0.000 0.723 160 A CB 1.480 19.855 19.000 -1.042 0.000 1.313 160 A HN 0.325 nan 8.150 nan 0.000 0.411 161 R N -0.835 119.481 120.500 -0.306 0.000 2.173 161 R HA 0.149 4.490 4.340 0.001 0.000 0.208 161 R C -0.051 176.150 176.300 -0.166 0.000 1.035 161 R CA 0.995 56.982 56.100 -0.188 0.000 1.004 161 R CB 0.083 30.319 30.300 -0.106 0.000 0.917 161 R HN 0.780 nan 8.270 nan 0.000 0.462 162 H N -1.502 117.320 119.070 -0.413 0.000 2.930 162 H HA 0.352 4.908 4.556 0.001 0.000 0.371 162 H C -1.643 173.355 175.328 -0.548 0.000 1.169 162 H CA -0.871 54.980 56.048 -0.329 0.000 1.157 162 H CB 0.917 30.560 29.762 -0.197 0.000 1.789 162 H HN -0.167 nan 8.280 nan 0.000 0.547 163 Y N 2.190 122.126 120.300 -0.607 0.000 2.485 163 Y HA 0.548 5.098 4.550 0.001 0.000 0.345 163 Y C -0.399 175.286 175.900 -0.358 0.000 0.998 163 Y CA -0.748 57.117 58.100 -0.392 0.000 1.059 163 Y CB 1.780 40.082 38.460 -0.262 0.000 1.234 163 Y HN 0.356 nan 8.280 nan 0.000 0.461 167 D N 2.797 123.224 120.400 0.045 0.000 2.837 167 D HA 0.235 4.875 4.640 0.001 0.000 0.220 167 D C -0.216 176.150 176.300 0.110 0.000 1.236 167 D CA -0.173 53.858 54.000 0.052 0.000 0.838 167 D CB 2.887 43.688 40.800 0.003 0.000 1.647 167 D HN 0.736 nan 8.370 nan 0.000 0.486 168 D N 1.608 122.060 120.400 0.087 0.000 2.363 168 D HA -0.045 4.595 4.640 0.001 0.000 0.226 168 D C -0.252 176.136 176.300 0.146 0.000 1.020 168 D CA 0.283 54.376 54.000 0.156 0.000 0.892 168 D CB 0.428 41.286 40.800 0.097 0.000 0.900 168 D HN 0.124 nan 8.370 nan 0.000 0.531 169 K N 0.955 121.331 120.400 -0.041 0.000 2.389 169 K HA 0.305 4.626 4.320 0.001 0.000 0.261 169 K C 0.948 177.422 176.600 -0.209 0.000 1.014 169 K CA -0.439 55.706 56.287 -0.238 0.000 0.920 169 K CB 2.230 34.516 32.500 -0.357 0.000 1.149 169 K HN -0.054 nan 8.250 nan 0.000 0.444 170 L N 1.938 122.993 121.223 -0.280 0.000 2.191 170 L HA -0.144 4.197 4.340 0.001 0.000 0.212 170 L C 2.552 179.143 176.870 -0.465 0.000 1.103 170 L CA 1.186 55.821 54.840 -0.341 0.000 0.769 170 L CB -0.321 41.514 42.059 -0.373 0.000 0.908 170 L HN 0.626 nan 8.230 nan 0.000 0.438 171 R N 0.468 120.527 120.500 -0.734 0.000 2.091 171 R HA -0.203 4.137 4.340 0.001 0.000 0.238 171 R C 2.216 178.318 176.300 -0.330 0.000 1.136 171 R CA 1.552 57.183 56.100 -0.783 0.000 0.959 171 R CB -0.011 29.941 30.300 -0.581 0.000 0.856 171 R HN 0.220 nan 8.270 nan 0.000 0.437 172 I N 1.121 121.537 120.570 -0.256 0.000 2.193 172 I HA -0.227 3.943 4.170 0.001 0.000 0.240 172 I C 2.415 178.432 176.117 -0.167 0.000 1.084 172 I CA 1.079 62.273 61.300 -0.177 0.000 1.365 172 I CB -1.233 36.679 38.000 -0.146 0.000 1.064 172 I HN 0.255 nan 8.210 nan 0.000 0.410 173 L N 0.748 121.881 121.223 -0.148 0.000 2.043 173 L HA -0.242 4.098 4.340 0.001 0.000 0.212 173 L C 2.758 179.562 176.870 -0.109 0.000 1.075 173 L CA 1.629 56.402 54.840 -0.112 0.000 0.752 173 L CB -0.793 41.221 42.059 -0.075 0.000 0.891 173 L HN 0.217 nan 8.230 nan 0.000 0.432 174 A N -0.093 122.658 122.820 -0.116 0.000 1.898 174 A HA 0.075 4.395 4.320 0.001 0.000 0.216 174 A C 1.664 179.201 177.584 -0.079 0.000 1.181 174 A CA 1.038 53.035 52.037 -0.067 0.000 0.620 174 A CB -0.572 18.420 19.000 -0.012 0.000 0.819 174 A HN 0.369 nan 8.150 nan 0.000 0.442 178 K N 0.343 120.716 120.400 -0.045 0.000 2.211 178 K HA 0.101 4.422 4.320 0.001 0.000 0.204 178 K C 1.760 178.340 176.600 -0.034 0.000 1.047 178 K CA 1.620 57.887 56.287 -0.033 0.000 0.935 178 K CB -0.425 32.048 32.500 -0.044 0.000 0.728 178 K HN 0.424 nan 8.250 nan 0.000 0.452 179 A N -1.400 121.367 122.820 -0.089 0.000 1.887 179 A HA 0.079 4.399 4.320 0.001 0.000 0.212 179 A C 1.895 179.557 177.584 0.129 0.000 1.198 179 A CA 1.118 53.108 52.037 -0.078 0.000 0.628 179 A CB -0.393 18.422 19.000 -0.309 0.000 0.847 179 A HN 0.636 nan 8.150 nan 0.000 0.449 180 W N -0.549 120.716 121.300 -0.057 0.000 3.013 180 W HA 0.368 5.029 4.660 0.000 0.000 0.280 180 W C 1.696 178.202 176.519 -0.021 0.000 1.249 180 W CA -0.080 57.234 57.345 -0.052 0.000 1.577 180 W CB -1.044 28.361 29.460 -0.092 0.000 1.057 180 W HN 0.537 nan 8.180 nan 0.000 0.613 181 G N 2.011 110.927 108.800 0.194 0.000 2.685 181 G HA2 -0.411 3.549 3.960 0.001 0.000 0.329 181 G HA3 -0.411 3.549 3.960 0.001 0.000 0.329 181 G C 1.407 176.385 174.900 0.130 0.000 1.271 181 G CA 2.135 47.309 45.100 0.124 0.000 1.003 181 G HN 0.448 nan 8.290 nan 0.000 0.549 182 A N -0.416 122.472 122.820 0.113 0.000 2.168 182 A HA 0.137 4.458 4.320 0.001 0.000 0.215 182 A C 2.298 179.986 177.584 0.173 0.000 1.152 182 A CA 1.831 53.945 52.037 0.129 0.000 0.716 182 A CB -0.259 18.797 19.000 0.093 0.000 0.794 182 A HN 0.508 nan 8.150 nan 0.000 0.465 183 R N -1.417 119.151 120.500 0.113 0.000 2.316 183 R HA 0.099 4.440 4.340 0.001 0.000 0.202 183 R C -0.338 175.825 176.300 -0.229 0.000 1.029 183 R CA 0.314 56.434 56.100 0.033 0.000 1.018 183 R CB -0.624 29.641 30.300 -0.058 0.000 0.888 183 R HN 0.463 nan 8.270 nan 0.000 0.471 184 L N 0.013 121.180 121.223 -0.094 0.000 2.386 184 L HA 0.338 4.678 4.340 0.001 0.000 0.271 184 L C -0.954 175.907 176.870 -0.016 0.000 0.993 184 L CA -0.192 54.585 54.840 -0.106 0.000 0.819 184 L CB 2.499 44.694 42.059 0.227 0.000 1.294 184 L HN -0.215 nan 8.230 nan 0.000 0.414 185 T N 2.555 117.106 114.554 -0.004 0.000 2.758 185 T HA 0.498 4.848 4.350 0.001 0.000 0.285 185 T C -0.247 174.506 174.700 0.087 0.000 0.981 185 T CA -0.391 61.799 62.100 0.150 0.000 0.965 185 T CB 0.716 69.745 68.868 0.268 0.000 0.927 185 T HN 0.752 nan 8.240 nan 0.000 0.448 186 T N 0.699 115.298 114.554 0.075 0.000 2.845 186 T HA 0.654 5.004 4.350 0.001 0.000 0.288 186 T C -0.154 174.590 174.700 0.073 0.000 0.980 186 T CA -0.731 61.401 62.100 0.054 0.000 1.071 186 T CB 0.834 69.722 68.868 0.032 0.000 0.941 186 T HN 0.279 nan 8.240 nan 0.000 0.487 187 V N 3.724 123.679 119.914 0.069 0.000 2.487 187 V HA 0.572 4.692 4.120 0.001 0.000 0.298 187 V C -0.939 175.245 176.094 0.150 0.000 1.028 187 V CA -1.038 61.318 62.300 0.094 0.000 0.860 187 V CB 1.377 33.233 31.823 0.055 0.000 0.991 187 V HN 0.931 nan 8.190 nan 0.000 0.427 188 F N 8.360 128.311 119.950 0.002 0.000 2.427 188 F HA 0.798 5.325 4.527 0.001 0.000 0.348 188 F C -2.659 173.144 175.800 0.004 0.000 1.125 188 F CA -2.737 55.261 58.000 -0.002 0.000 0.989 188 F CB 2.256 41.254 39.000 -0.003 0.000 1.165 188 F HN 0.304 nan 8.300 nan 0.000 0.442 189 P HA 0.307 nan 4.420 nan 0.000 0.300 189 P C -1.113 175.694 177.300 -0.821 0.000 1.326 189 P CA -0.596 62.207 63.100 -0.495 0.000 0.844 189 P CB 1.304 32.844 31.700 -0.266 0.000 0.992 190 R N 3.042 123.166 120.500 -0.627 0.000 2.853 190 R HA 0.156 4.496 4.340 0.001 0.000 0.238 190 R C 0.267 176.397 176.300 -0.284 0.000 1.538 190 R CA 0.278 56.096 56.100 -0.470 0.000 1.166 190 R CB -0.298 29.874 30.300 -0.214 0.000 1.201 190 R HN 0.502 nan 8.270 nan 0.000 0.606 191 Q N 0.463 120.106 119.800 -0.262 0.000 2.331 191 Q HA 0.466 4.807 4.340 0.001 0.000 0.272 191 Q C -0.028 175.978 176.000 0.011 0.000 1.062 191 Q CA -0.476 55.241 55.803 -0.143 0.000 0.806 191 Q CB 2.706 31.290 28.738 -0.257 0.000 1.312 191 Q HN 0.676 nan 8.270 nan 0.000 0.431 192 G N 1.005 109.864 108.800 0.099 0.000 2.741 192 G HA2 -0.340 3.620 3.960 0.001 0.000 0.222 192 G HA3 -0.340 3.620 3.960 0.001 0.000 0.222 192 G C 0.037 174.995 174.900 0.097 0.000 1.364 192 G CA 0.549 45.739 45.100 0.149 0.000 0.866 192 G HN 1.061 nan 8.290 nan 0.000 0.555 193 H N -2.119 116.978 119.070 0.045 0.000 2.482 193 H HA 0.211 4.767 4.556 0.001 0.000 0.286 193 H C 2.095 177.391 175.328 -0.052 0.000 1.017 193 H CA 1.838 57.853 56.048 -0.054 0.000 1.322 193 H CB -0.195 29.470 29.762 -0.161 0.000 1.426 193 H HN 0.527 nan 8.280 nan 0.000 0.546 194 Y N 1.179 121.251 120.300 -0.381 0.000 2.352 194 Y HA 0.015 4.566 4.550 0.001 0.000 0.292 194 Y C 2.833 178.816 175.900 0.138 0.000 1.136 194 Y CA 0.779 58.812 58.100 -0.113 0.000 1.227 194 Y CB -0.495 37.895 38.460 -0.117 0.000 0.991 194 Y HN 0.479 nan 8.280 nan 0.000 0.545 195 A N 0.278 123.268 122.820 0.284 0.000 1.986 195 A HA -0.185 4.135 4.320 0.001 0.000 0.220 195 A C 1.925 179.659 177.584 0.251 0.000 1.171 195 A CA 1.917 54.142 52.037 0.312 0.000 0.640 195 A CB -1.590 17.448 19.000 0.062 0.000 0.811 195 A HN 0.481 nan 8.150 nan 0.000 0.451 196 F N -0.434 119.612 119.950 0.162 0.000 2.750 196 F HA 0.446 4.974 4.527 0.001 0.000 0.297 196 F C 0.041 175.905 175.800 0.108 0.000 1.138 196 F CA -0.046 58.025 58.000 0.118 0.000 1.346 196 F CB -0.271 38.783 39.000 0.091 0.000 0.965 196 F HN 0.232 nan 8.300 nan 0.000 0.514 197 D N 0.556 121.033 120.400 0.129 0.000 2.441 197 D HA 0.389 5.029 4.640 0.001 0.000 0.231 197 D C -1.930 174.429 176.300 0.097 0.000 1.073 197 D CA -2.540 51.528 54.000 0.115 0.000 0.850 197 D CB 2.191 43.081 40.800 0.149 0.000 1.062 197 D HN 0.022 nan 8.370 nan 0.000 0.524 198 P HA -0.161 nan 4.420 nan 0.000 0.217 198 P C 1.237 178.571 177.300 0.056 0.000 1.148 198 P CA 1.808 64.941 63.100 0.054 0.000 0.828 198 P CB 0.326 32.051 31.700 0.041 0.000 0.783 199 K N 0.355 120.798 120.400 0.073 0.000 2.025 199 K HA -0.160 4.160 4.320 0.001 0.000 0.207 199 K C 2.001 178.668 176.600 0.112 0.000 1.049 199 K CA 1.466 57.801 56.287 0.080 0.000 0.933 199 K CB -1.370 31.186 32.500 0.093 0.000 0.714 199 K HN 0.162 nan 8.250 nan 0.000 0.438 200 E N 0.085 120.377 120.200 0.153 0.000 2.112 200 E HA 0.064 4.414 4.350 0.001 0.000 0.190 200 E C 2.089 178.767 176.600 0.129 0.000 0.979 200 E CA 0.890 57.409 56.400 0.198 0.000 0.814 200 E CB -0.135 29.680 29.700 0.193 0.000 0.762 200 E HN 0.629 nan 8.360 nan 0.000 0.460 201 I N 1.495 122.098 120.570 0.055 0.000 2.394 201 I HA -0.221 3.949 4.170 0.001 0.000 0.251 201 I C 2.281 178.398 176.117 -0.000 0.000 1.136 201 I CA 1.399 62.694 61.300 -0.009 0.000 1.425 201 I CB -0.136 37.867 38.000 0.004 0.000 1.079 201 I HN 0.034 nan 8.210 nan 0.000 0.425 202 S N -1.315 114.392 115.700 0.012 0.000 2.486 202 S HA 0.052 4.523 4.470 0.001 0.000 0.220 202 S C 1.833 176.402 174.600 -0.052 0.000 1.011 202 S CA 0.268 58.461 58.200 -0.013 0.000 0.921 202 S CB 0.016 63.212 63.200 -0.007 0.000 0.785 202 S HN 0.228 nan 8.310 nan 0.000 0.517 203 S N 0.718 116.375 115.700 -0.072 0.000 2.489 203 S HA 0.178 4.648 4.470 0.001 0.000 0.228 203 S C -0.037 174.251 174.600 -0.520 0.000 0.995 203 S CA 0.334 58.371 58.200 -0.271 0.000 0.934 203 S CB -0.152 62.861 63.200 -0.312 0.000 0.771 203 S HN 0.709 nan 8.310 nan 0.000 0.522 204 H N -0.349 118.689 119.070 -0.052 0.000 2.865 204 H HA 0.487 5.044 4.556 0.001 0.000 0.372 204 H C -2.678 172.603 175.328 -0.078 0.000 1.173 204 H CA -1.783 54.224 56.048 -0.069 0.000 1.147 204 H CB 0.923 30.631 29.762 -0.089 0.000 1.805 204 H HN -0.031 nan 8.280 nan 0.000 0.553 205 P HA 0.161 nan 4.420 nan 0.000 0.277 205 P C -2.477 174.805 177.300 -0.031 0.000 1.271 205 P CA -1.402 61.700 63.100 0.003 0.000 0.795 205 P CB -0.041 31.661 31.700 0.004 0.000 1.101 206 P HA 0.263 nan 4.420 nan 0.000 0.281 206 P C -0.867 176.412 177.300 -0.035 0.000 1.249 206 P CA -0.338 62.727 63.100 -0.057 0.000 0.810 206 P CB 0.618 32.304 31.700 -0.023 0.000 1.008 207 A N 1.860 124.659 122.820 -0.035 0.000 2.366 207 A HA 0.122 4.442 4.320 0.001 0.000 0.249 207 A C 1.217 178.828 177.584 0.046 0.000 1.084 207 A CA -0.223 51.824 52.037 0.018 0.000 0.794 207 A CB -0.280 18.761 19.000 0.068 0.000 1.034 207 A HN 0.556 nan 8.150 nan 0.000 0.491 208 D N -0.630 119.805 120.400 0.057 0.000 2.182 208 D HA -0.028 4.613 4.640 0.001 0.000 0.201 208 D C 0.250 176.594 176.300 0.072 0.000 0.986 208 D CA 1.538 55.577 54.000 0.065 0.000 0.847 208 D CB -0.123 40.725 40.800 0.079 0.000 0.942 208 D HN 0.197 nan 8.370 nan 0.000 0.467 209 V N -0.211 119.755 119.914 0.087 0.000 2.841 209 V HA 0.341 4.462 4.120 0.001 0.000 0.310 209 V C -0.198 175.972 176.094 0.127 0.000 1.090 209 V CA -0.724 61.631 62.300 0.091 0.000 0.930 209 V CB 2.542 34.415 31.823 0.083 0.000 1.014 209 V HN -0.201 nan 8.190 nan 0.000 0.425 210 T N 3.435 118.064 114.554 0.124 0.000 2.841 210 T HA 0.725 5.076 4.350 0.001 0.000 0.283 210 T C -0.629 174.111 174.700 0.066 0.000 1.000 210 T CA -0.516 61.679 62.100 0.157 0.000 0.977 210 T CB 1.728 70.727 68.868 0.218 0.000 0.979 210 T HN 0.894 nan 8.240 nan 0.000 0.446 211 V N -0.582 119.333 119.914 0.002 0.000 2.876 211 V HA 0.943 5.063 4.120 0.001 0.000 0.312 211 V C 0.791 176.832 176.094 -0.088 0.000 1.085 211 V CA -0.415 61.867 62.300 -0.031 0.000 0.945 211 V CB 1.077 32.885 31.823 -0.024 0.000 1.017 211 V HN 0.865 nan 8.190 nan 0.000 0.428 212 E N 2.664 122.823 120.200 -0.067 0.000 2.204 212 E HA 0.119 4.470 4.350 0.001 0.000 0.194 212 E C 1.074 177.593 176.600 -0.135 0.000 0.989 212 E CA 1.493 57.840 56.400 -0.088 0.000 0.824 212 E CB 0.082 29.752 29.700 -0.050 0.000 0.756 212 E HN 0.815 nan 8.360 nan 0.000 0.477 213 R N -2.103 118.321 120.500 -0.127 0.000 2.680 213 R HA 0.485 4.826 4.340 0.001 0.000 0.269 213 R C 0.501 176.726 176.300 -0.126 0.000 1.026 213 R CA -0.350 55.652 56.100 -0.163 0.000 0.889 213 R CB 1.283 31.509 30.300 -0.123 0.000 1.241 213 R HN 0.149 nan 8.270 nan 0.000 0.463 214 I N 1.547 122.023 120.570 -0.156 0.000 2.286 214 I HA -0.093 4.077 4.170 0.001 0.000 0.248 214 I C 1.810 177.914 176.117 -0.021 0.000 1.115 214 I CA 2.128 63.391 61.300 -0.061 0.000 1.392 214 I CB -0.199 37.777 38.000 -0.040 0.000 1.065 214 I HN 0.902 nan 8.210 nan 0.000 0.418 215 G N -0.453 108.325 108.800 -0.037 0.000 2.470 215 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 215 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 215 G C 1.273 176.162 174.900 -0.018 0.000 1.121 215 G CA 0.783 45.870 45.100 -0.022 0.000 0.766 215 G HN 0.386 nan 8.290 nan 0.000 0.553 216 D N 0.529 120.916 120.400 -0.021 0.000 2.351 216 D HA -0.045 4.595 4.640 0.001 0.000 0.216 216 D C 2.244 178.544 176.300 -0.001 0.000 0.968 216 D CA 0.331 54.323 54.000 -0.013 0.000 0.899 216 D CB -0.010 40.780 40.800 -0.016 0.000 0.907 216 D HN 0.343 nan 8.370 nan 0.000 0.514 217 L N 0.855 122.084 121.223 0.009 0.000 2.599 217 L HA -0.013 4.327 4.340 0.001 0.000 0.230 217 L C 2.317 179.179 176.870 -0.013 0.000 1.141 217 L CA 0.039 54.890 54.840 0.019 0.000 0.877 217 L CB -0.288 41.811 42.059 0.067 0.000 1.009 217 L HN -0.010 nan 8.230 nan 0.000 0.447 218 V N -3.337 116.564 119.914 -0.021 0.000 2.594 218 V HA -0.097 4.023 4.120 0.001 0.000 0.253 218 V C 1.513 177.594 176.094 -0.022 0.000 1.069 218 V CA 0.905 63.185 62.300 -0.033 0.000 1.082 218 V CB -0.401 31.404 31.823 -0.030 0.000 0.680 218 V HN 0.254 nan 8.190 nan 0.000 0.469 222 A N 0.000 122.857 122.820 0.062 0.000 2.254 222 A HA 0.000 4.320 4.320 0.001 0.000 0.244 222 A CA 0.000 52.059 52.037 0.036 0.000 0.836 222 A CB 0.000 19.013 19.000 0.021 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486