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 3n9i_1_A DATA FIRST_RESID 15 DATA SEQUENCE KPIVFSGAQP SGELTIGNYM GALRQWVQMQ DDYDCIYCIV DLHAITARQD DATA SEQUENCE PALLRKRTLD TLALYLACGI DPKKSTIFVQ SHVPEHSQLS WALNCYTYFG DATA SEQUENCE ELSRMTQFKD KSARYAENIN AGLFDYPVLM AADILLYQTN QVPVGEDQKQ DATA SEQUENCE HLELSRDIAS RFNNLYGDIF KIPEPFIPKA GARVMSLQDP TKKMSKSDDN DATA SEQUENCE RNNVIELLED PKSVVKKIKR AMTDSDEPAL IRYDVEKKAG VSNLLDILSG DATA SEQUENCE VTGQSIPELE AQFTGQMYGH LKGAVADAVS GMLSELQERY RTYREDEALL DATA SEQUENCE QDVMREGAAK ARARAQVTLA KVYEAIGFVA QP 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.573 176.600 -0.045 0.000 0.988 15 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 15 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 16 P HA 0.203 nan 4.420 nan 0.000 0.271 16 P C -0.652 176.706 177.300 0.098 0.000 1.216 16 P CA -0.063 63.064 63.100 0.044 0.000 0.776 16 P CB 0.441 32.212 31.700 0.118 0.000 0.881 17 I N 2.311 122.920 120.570 0.066 0.000 2.325 17 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 17 I C 0.003 176.108 176.117 -0.020 0.000 1.019 17 I CA -0.597 60.725 61.300 0.036 0.000 1.302 17 I CB 1.107 39.141 38.000 0.056 0.000 1.401 17 I HN -0.010 nan 8.210 nan 0.000 0.485 18 V N 7.339 127.170 119.914 -0.139 0.000 2.448 18 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 18 V C -0.698 175.184 176.094 -0.352 0.000 1.025 18 V CA -0.702 61.373 62.300 -0.375 0.000 0.859 18 V CB 1.684 33.016 31.823 -0.817 0.000 0.988 18 V HN 0.439 nan 8.190 nan 0.000 0.431 19 F N 4.041 123.751 119.950 -0.401 0.000 2.449 19 F HA 0.721 5.248 4.527 -0.000 0.000 0.342 19 F C 0.064 175.656 175.800 -0.347 0.000 1.127 19 F CA -0.028 57.778 58.000 -0.323 0.000 0.975 19 F CB 1.823 40.743 39.000 -0.134 0.000 1.146 19 F HN 0.463 nan 8.300 nan 0.000 0.444 20 S N 4.118 119.216 115.700 -1.005 0.000 2.532 20 S HA 0.775 5.245 4.470 -0.000 0.000 0.299 20 S C -0.492 173.715 174.600 -0.654 0.000 1.105 20 S CA -0.387 57.452 58.200 -0.601 0.000 1.018 20 S CB 1.141 64.065 63.200 -0.460 0.000 1.021 20 S HN 1.060 nan 8.310 nan 0.000 0.483 21 G N 2.325 110.974 108.800 -0.252 0.000 2.335 21 G HA2 0.669 4.629 3.960 -0.000 0.000 0.316 21 G HA3 0.669 4.629 3.960 -0.000 0.000 0.316 21 G C -0.583 174.283 174.900 -0.057 0.000 1.129 21 G CA -0.542 44.468 45.100 -0.149 0.000 0.899 21 G HN 1.026 nan 8.290 nan 0.000 0.448 22 A N 2.984 125.727 122.820 -0.130 0.000 2.303 22 A HA 0.639 4.959 4.320 -0.000 0.000 0.320 22 A C 0.171 177.699 177.584 -0.094 0.000 1.192 22 A CA -0.636 51.346 52.037 -0.091 0.000 0.821 22 A CB 1.073 19.890 19.000 -0.306 0.000 1.188 22 A HN 0.556 nan 8.150 nan 0.000 0.492 23 Q N 2.434 122.217 119.800 -0.028 0.000 2.364 23 Q HA 0.190 4.530 4.340 -0.000 0.000 0.267 23 Q C -2.203 173.775 176.000 -0.038 0.000 0.999 23 Q CA -1.489 54.297 55.803 -0.028 0.000 0.886 23 Q CB 0.629 29.363 28.738 -0.006 0.000 1.243 23 Q HN 0.473 nan 8.270 nan 0.000 0.415 24 P HA 0.003 nan 4.420 nan 0.000 0.266 24 P C -0.004 177.290 177.300 -0.009 0.000 1.419 24 P CA 0.323 63.398 63.100 -0.041 0.000 1.112 24 P CB 0.210 31.881 31.700 -0.049 0.000 1.438 25 S N 1.613 117.318 115.700 0.008 0.000 2.727 25 S HA 0.312 4.782 4.470 -0.000 0.000 0.249 25 S C 1.602 176.213 174.600 0.020 0.000 1.079 25 S CA 0.645 58.854 58.200 0.016 0.000 0.912 25 S CB -0.599 62.611 63.200 0.017 0.000 0.861 25 S HN 0.423 nan 8.310 nan 0.000 0.484 26 G N 1.328 110.148 108.800 0.034 0.000 2.184 26 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 26 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 26 G C -0.240 174.635 174.900 -0.041 0.000 0.975 26 G CA 0.487 45.596 45.100 0.015 0.000 0.642 26 G HN 0.630 nan 8.290 nan 0.000 0.536 27 E N -0.320 119.868 120.200 -0.020 0.000 2.145 27 E HA 0.669 5.019 4.350 -0.000 0.000 0.270 27 E C -0.956 175.624 176.600 -0.033 0.000 0.906 27 E CA -0.720 55.655 56.400 -0.041 0.000 0.761 27 E CB 1.737 31.423 29.700 -0.024 0.000 1.116 27 E HN 0.095 nan 8.360 nan 0.000 0.408 28 L N 2.369 123.551 121.223 -0.068 0.000 2.464 28 L HA 0.260 4.600 4.340 -0.000 0.000 0.266 28 L C 0.044 176.869 176.870 -0.074 0.000 0.965 28 L CA -0.522 54.278 54.840 -0.068 0.000 0.833 28 L CB 2.111 44.103 42.059 -0.112 0.000 1.296 28 L HN 0.566 nan 8.230 nan 0.000 0.405 29 T N -0.386 114.140 114.554 -0.048 0.000 2.849 29 T HA 0.293 4.643 4.350 -0.000 0.000 0.284 29 T C 1.400 176.087 174.700 -0.023 0.000 1.004 29 T CA -0.330 61.747 62.100 -0.040 0.000 1.021 29 T CB 0.641 69.493 68.868 -0.027 0.000 1.013 29 T HN 0.567 nan 8.240 nan 0.000 0.527 30 I N 1.240 121.803 120.570 -0.012 0.000 2.454 30 I HA 0.028 4.197 4.170 -0.000 0.000 0.254 30 I C 2.331 178.467 176.117 0.032 0.000 1.156 30 I CA 1.515 62.836 61.300 0.034 0.000 1.433 30 I CB -0.710 37.301 38.000 0.019 0.000 1.082 30 I HN 0.958 nan 8.210 nan 0.000 0.432 31 G N 0.157 108.953 108.800 -0.006 0.000 2.402 31 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 31 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 31 G C 1.361 176.232 174.900 -0.049 0.000 1.162 31 G CA 0.993 46.078 45.100 -0.026 0.000 0.777 31 G HN 0.388 nan 8.290 nan 0.000 0.539 32 N N -1.031 117.642 118.700 -0.044 0.000 2.084 32 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 32 N C 1.872 177.301 175.510 -0.135 0.000 1.030 32 N CA 1.241 54.239 53.050 -0.086 0.000 0.849 32 N CB -0.249 38.197 38.487 -0.068 0.000 1.012 32 N HN 0.362 nan 8.380 nan 0.000 0.423 33 Y N 1.058 121.229 120.300 -0.214 0.000 2.070 33 Y HA -0.127 4.423 4.550 -0.000 0.000 0.280 33 Y C 2.014 177.785 175.900 -0.214 0.000 1.148 33 Y CA 1.689 59.642 58.100 -0.244 0.000 1.125 33 Y CB -0.332 38.011 38.460 -0.196 0.000 0.975 33 Y HN 0.075 nan 8.280 nan 0.000 0.492 34 M N -0.747 118.679 119.600 -0.290 0.000 2.394 34 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 34 M C 2.186 178.324 176.300 -0.269 0.000 1.073 34 M CA 1.286 56.371 55.300 -0.357 0.000 1.111 34 M CB -0.480 32.026 32.600 -0.156 0.000 1.401 34 M HN 0.469 nan 8.290 nan 0.000 0.448 35 G N -0.526 108.147 108.800 -0.212 0.000 2.494 35 G HA2 0.230 4.190 3.960 -0.000 0.000 0.216 35 G HA3 0.230 4.190 3.960 -0.000 0.000 0.216 35 G C 1.129 175.908 174.900 -0.201 0.000 1.140 35 G CA 0.887 45.891 45.100 -0.159 0.000 0.801 35 G HN 0.511 nan 8.290 nan 0.000 0.536 36 A N -0.624 121.982 122.820 -0.356 0.000 1.702 36 A HA 0.450 4.770 4.320 -0.000 0.000 0.151 36 A C 1.682 178.631 177.584 -1.059 0.000 1.611 36 A CA 0.637 52.326 52.037 -0.580 0.000 1.414 36 A CB -0.671 17.994 19.000 -0.559 0.000 1.183 36 A HN 0.319 nan 8.150 nan 0.000 0.917 37 L N 1.115 121.692 121.223 -1.077 0.000 2.043 37 L HA -0.107 4.232 4.340 -0.000 0.000 0.212 37 L C 2.307 178.896 176.870 -0.468 0.000 1.075 37 L CA 2.817 57.128 54.840 -0.881 0.000 0.752 37 L CB -0.675 41.067 42.059 -0.528 0.000 0.891 37 L HN 0.547 nan 8.230 nan 0.000 0.432 38 R N -1.349 118.808 120.500 -0.570 0.000 2.120 38 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 38 R C 2.134 178.296 176.300 -0.230 0.000 1.123 38 R CA 1.368 57.150 56.100 -0.530 0.000 0.975 38 R CB -0.023 29.681 30.300 -0.993 0.000 0.866 38 R HN 0.516 nan 8.270 nan 0.000 0.446 39 Q N -0.430 119.256 119.800 -0.190 0.000 2.083 39 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 39 Q C 1.893 178.029 176.000 0.227 0.000 0.969 39 Q CA 1.172 56.984 55.803 0.016 0.000 0.838 39 Q CB -0.451 28.315 28.738 0.047 0.000 0.900 39 Q HN 0.432 nan 8.270 nan 0.000 0.436 40 W N 0.836 122.173 121.300 0.063 0.000 2.338 40 W HA -0.075 4.584 4.660 -0.000 0.000 0.304 40 W C 2.281 178.877 176.519 0.128 0.000 1.212 40 W CA 0.074 57.506 57.345 0.144 0.000 1.264 40 W CB -1.396 28.198 29.460 0.223 0.000 1.142 40 W HN -0.067 nan 8.180 nan 0.000 0.512 41 V N 0.945 121.027 119.914 0.280 0.000 2.453 41 V HA -0.291 3.829 4.120 -0.000 0.000 0.252 41 V C 2.309 178.496 176.094 0.155 0.000 1.068 41 V CA 1.872 64.275 62.300 0.171 0.000 1.070 41 V CB -0.724 31.146 31.823 0.078 0.000 0.664 41 V HN 0.175 nan 8.190 nan 0.000 0.461 42 Q N -1.334 118.553 119.800 0.144 0.000 2.444 42 Q HA 0.152 4.492 4.340 -0.000 0.000 0.206 42 Q C 1.568 177.668 176.000 0.166 0.000 0.948 42 Q CA 0.704 56.583 55.803 0.127 0.000 0.946 42 Q CB 0.082 28.873 28.738 0.089 0.000 1.027 42 Q HN 0.607 nan 8.270 nan 0.000 0.513 43 M N -0.457 119.275 119.600 0.220 0.000 2.404 43 M HA 0.094 4.574 4.480 -0.000 0.000 0.271 43 M C 1.077 177.547 176.300 0.282 0.000 1.128 43 M CA 0.091 55.558 55.300 0.278 0.000 0.982 43 M CB 0.551 33.326 32.600 0.292 0.000 1.445 43 M HN 0.041 nan 8.290 nan 0.000 0.495 44 Q N 0.444 120.372 119.800 0.213 0.000 2.369 44 Q HA -0.097 4.242 4.340 -0.000 0.000 0.206 44 Q C 0.833 176.921 176.000 0.147 0.000 0.963 44 Q CA 0.726 56.641 55.803 0.186 0.000 0.894 44 Q CB 0.212 29.049 28.738 0.166 0.000 0.965 44 Q HN 0.493 nan 8.270 nan 0.000 0.475 45 D N 0.445 120.925 120.400 0.134 0.000 2.240 45 D HA -0.063 4.577 4.640 -0.000 0.000 0.206 45 D C 0.887 177.228 176.300 0.069 0.000 0.963 45 D CA 0.731 54.785 54.000 0.089 0.000 0.863 45 D CB 0.236 41.079 40.800 0.073 0.000 0.973 45 D HN 0.177 nan 8.370 nan 0.000 0.501 46 D N -0.746 119.714 120.400 0.100 0.000 2.305 46 D HA 0.008 4.648 4.640 -0.000 0.000 0.206 46 D C 0.120 176.297 176.300 -0.206 0.000 0.974 46 D CA 0.502 54.489 54.000 -0.022 0.000 0.871 46 D CB 0.471 41.284 40.800 0.021 0.000 0.947 46 D HN 0.265 nan 8.370 nan 0.000 0.516 47 Y N -0.119 120.203 120.300 0.038 0.000 2.570 47 Y HA 0.281 4.830 4.550 -0.000 0.000 0.345 47 Y C -0.121 175.769 175.900 -0.017 0.000 1.014 47 Y CA -1.337 56.764 58.100 0.002 0.000 1.063 47 Y CB 1.539 39.983 38.460 -0.026 0.000 1.272 47 Y HN -0.368 nan 8.280 nan 0.000 0.477 48 D N 1.531 122.001 120.400 0.118 0.000 2.479 48 D HA 0.268 4.908 4.640 -0.000 0.000 0.218 48 D C -1.272 175.022 176.300 -0.011 0.000 1.131 48 D CA -0.080 53.949 54.000 0.049 0.000 0.916 48 D CB -0.071 40.750 40.800 0.034 0.000 1.022 48 D HN 0.443 nan 8.370 nan 0.000 0.515 49 C N 4.727 124.008 119.300 -0.032 0.000 2.369 49 C HA 0.555 5.015 4.460 -0.000 0.000 0.358 49 C C 0.547 175.411 174.990 -0.211 0.000 1.274 49 C CA -0.818 58.084 59.018 -0.194 0.000 1.935 49 C CB -0.301 27.370 27.740 -0.115 0.000 2.431 49 C HN 0.474 nan 8.230 nan 0.000 0.545 50 I N 3.126 123.440 120.570 -0.427 0.000 2.447 50 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 50 I C -1.177 174.512 176.117 -0.713 0.000 1.023 50 I CA -0.402 60.689 61.300 -0.349 0.000 1.083 50 I CB 1.111 38.965 38.000 -0.244 0.000 1.245 50 I HN 0.575 nan 8.210 nan 0.000 0.434 51 Y N 5.160 125.282 120.300 -0.297 0.000 2.328 51 Y HA 0.405 4.955 4.550 -0.000 0.000 0.333 51 Y C -0.055 175.477 175.900 -0.612 0.000 0.958 51 Y CA -0.586 57.264 58.100 -0.416 0.000 1.167 51 Y CB 1.843 40.167 38.460 -0.226 0.000 1.151 51 Y HN 0.526 nan 8.280 nan 0.000 0.470 52 C N 6.655 125.546 119.300 -0.682 0.000 2.340 52 C HA 0.632 5.092 4.460 -0.000 0.000 0.323 52 C C -0.167 174.474 174.990 -0.583 0.000 1.260 52 C CA -0.949 57.514 59.018 -0.925 0.000 1.464 52 C CB -1.041 26.283 27.740 -0.693 0.000 2.156 52 C HN 0.818 nan 8.230 nan 0.000 0.476 53 I N 7.084 127.314 120.570 -0.567 0.000 2.308 53 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 53 I C 0.740 176.691 176.117 -0.277 0.000 1.078 53 I CA -0.035 61.041 61.300 -0.372 0.000 1.292 53 I CB 1.053 38.853 38.000 -0.333 0.000 1.423 53 I HN 0.647 nan 8.210 nan 0.000 0.493 54 V N 2.980 122.799 119.914 -0.158 0.000 1.973 54 V HA 0.079 4.199 4.120 -0.000 0.000 0.255 54 V C 1.110 177.189 176.094 -0.024 0.000 1.605 54 V CA -0.443 61.836 62.300 -0.035 0.000 1.542 54 V CB -0.582 31.326 31.823 0.142 0.000 1.504 54 V HN 0.794 nan 8.190 nan 0.000 0.505 55 D N 2.543 122.887 120.400 -0.094 0.000 2.178 55 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 55 D C 1.582 177.846 176.300 -0.060 0.000 0.980 55 D CA 1.208 55.162 54.000 -0.078 0.000 0.842 55 D CB -0.059 40.676 40.800 -0.107 0.000 0.948 55 D HN 0.553 nan 8.370 nan 0.000 0.472 56 L N -0.275 120.898 121.223 -0.083 0.000 2.141 56 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 56 L C 2.706 179.491 176.870 -0.140 0.000 1.094 56 L CA 0.990 55.762 54.840 -0.113 0.000 0.763 56 L CB -0.621 41.345 42.059 -0.154 0.000 0.908 56 L HN 0.137 nan 8.230 nan 0.000 0.437 57 H N -0.114 118.926 119.070 -0.050 0.000 2.428 57 H HA 0.002 4.557 4.556 -0.000 0.000 0.296 57 H C 2.308 177.554 175.328 -0.137 0.000 1.062 57 H CA 1.212 57.203 56.048 -0.095 0.000 1.350 57 H CB 0.108 29.808 29.762 -0.103 0.000 1.403 57 H HN 0.324 nan 8.280 nan 0.000 0.533 58 A N 1.727 124.556 122.820 0.015 0.000 1.978 58 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 58 A C 2.348 179.904 177.584 -0.048 0.000 1.170 58 A CA 1.572 53.592 52.037 -0.029 0.000 0.636 58 A CB -0.951 18.035 19.000 -0.022 0.000 0.810 58 A HN 0.530 nan 8.150 nan 0.000 0.448 59 I N -1.919 118.627 120.570 -0.041 0.000 3.564 59 I HA 0.007 4.177 4.170 -0.000 0.000 0.294 59 I C 1.709 177.799 176.117 -0.044 0.000 1.289 59 I CA 1.191 62.471 61.300 -0.034 0.000 1.325 59 I CB -0.742 37.246 38.000 -0.019 0.000 1.039 59 I HN 0.218 nan 8.210 nan 0.000 0.474 60 T N -1.019 113.490 114.554 -0.075 0.000 3.051 60 T HA 0.297 4.647 4.350 -0.000 0.000 0.269 60 T C 0.823 175.420 174.700 -0.172 0.000 1.127 60 T CA 0.452 62.499 62.100 -0.089 0.000 1.107 60 T CB -0.308 68.488 68.868 -0.120 0.000 0.898 60 T HN 0.471 nan 8.240 nan 0.000 0.517 61 A N 1.112 123.822 122.820 -0.184 0.000 2.356 61 A HA 0.722 5.042 4.320 -0.000 0.000 0.323 61 A C -0.109 177.455 177.584 -0.034 0.000 1.119 61 A CA -1.116 50.816 52.037 -0.175 0.000 0.790 61 A CB 1.060 19.930 19.000 -0.216 0.000 1.273 61 A HN 0.177 nan 8.150 nan 0.000 0.452 62 R N 1.640 122.155 120.500 0.025 0.000 2.449 62 R HA 0.209 4.549 4.340 -0.000 0.000 0.296 62 R C -0.563 175.760 176.300 0.040 0.000 1.047 62 R CA 0.151 56.273 56.100 0.036 0.000 1.018 62 R CB 0.306 30.638 30.300 0.054 0.000 0.962 62 R HN 0.676 nan 8.270 nan 0.000 0.428 63 Q N 1.104 120.919 119.800 0.025 0.000 2.306 63 Q HA 0.185 4.525 4.340 -0.000 0.000 0.265 63 Q C -0.374 175.640 176.000 0.023 0.000 1.022 63 Q CA -0.629 55.189 55.803 0.024 0.000 0.853 63 Q CB 2.185 30.931 28.738 0.012 0.000 1.327 63 Q HN 0.465 nan 8.270 nan 0.000 0.449 64 D N 2.384 122.798 120.400 0.023 0.000 2.383 64 D HA 0.068 4.708 4.640 -0.000 0.000 0.252 64 D C -1.658 174.653 176.300 0.017 0.000 1.166 64 D CA -1.441 52.571 54.000 0.020 0.000 0.879 64 D CB 1.374 42.186 40.800 0.020 0.000 1.164 64 D HN 0.103 nan 8.370 nan 0.000 0.462 65 P HA -0.099 nan 4.420 nan 0.000 0.216 65 P C 0.955 178.264 177.300 0.015 0.000 1.153 65 P CA 1.291 64.400 63.100 0.015 0.000 0.848 65 P CB 0.192 31.901 31.700 0.015 0.000 0.787 66 A N -0.566 122.264 122.820 0.016 0.000 1.898 66 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 66 A C 2.194 179.789 177.584 0.017 0.000 1.181 66 A CA 1.329 53.376 52.037 0.016 0.000 0.620 66 A CB -1.596 17.413 19.000 0.016 0.000 0.819 66 A HN 0.097 nan 8.150 nan 0.000 0.442 67 L N -0.983 120.250 121.223 0.017 0.000 2.083 67 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 67 L C 2.559 179.438 176.870 0.015 0.000 1.083 67 L CA 1.059 55.910 54.840 0.018 0.000 0.752 67 L CB -0.569 41.500 42.059 0.018 0.000 0.899 67 L HN 0.469 nan 8.230 nan 0.000 0.433 68 L N 0.260 121.490 121.223 0.012 0.000 2.017 68 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 68 L C 2.716 179.588 176.870 0.004 0.000 1.073 68 L CA 1.701 56.544 54.840 0.005 0.000 0.745 68 L CB -0.641 41.419 42.059 0.002 0.000 0.894 68 L HN 0.101 nan 8.230 nan 0.000 0.432 69 R N -0.354 120.153 120.500 0.010 0.000 2.073 69 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 69 R C 2.499 178.810 176.300 0.017 0.000 1.134 69 R CA 1.946 58.055 56.100 0.015 0.000 0.952 69 R CB -0.295 30.018 30.300 0.021 0.000 0.850 69 R HN 0.399 nan 8.270 nan 0.000 0.433 70 K N 0.299 120.712 120.400 0.021 0.000 2.032 70 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 70 K C 2.126 178.747 176.600 0.035 0.000 1.048 70 K CA 1.721 58.025 56.287 0.029 0.000 0.927 70 K CB -0.022 32.497 32.500 0.031 0.000 0.712 70 K HN 0.166 nan 8.250 nan 0.000 0.441 71 R N -0.221 120.295 120.500 0.027 0.000 2.148 71 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 71 R C 2.278 178.587 176.300 0.015 0.000 1.103 71 R CA 1.572 57.688 56.100 0.028 0.000 0.983 71 R CB -0.229 30.081 30.300 0.017 0.000 0.874 71 R HN 0.262 nan 8.270 nan 0.000 0.451 72 T N 1.478 116.030 114.554 -0.004 0.000 2.674 72 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 72 T C 1.805 176.496 174.700 -0.015 0.000 1.039 72 T CA 1.115 63.196 62.100 -0.032 0.000 1.150 72 T CB -0.125 68.715 68.868 -0.048 0.000 0.864 72 T HN 0.138 nan 8.240 nan 0.000 0.427 73 L N 0.846 122.075 121.223 0.010 0.000 2.093 73 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 73 L C 2.454 179.354 176.870 0.050 0.000 1.085 73 L CA 1.035 55.886 54.840 0.019 0.000 0.755 73 L CB -0.650 41.420 42.059 0.018 0.000 0.904 73 L HN 0.164 nan 8.230 nan 0.000 0.435 74 D N -0.360 120.097 120.400 0.095 0.000 2.097 74 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 74 D C 2.203 178.638 176.300 0.226 0.000 0.989 74 D CA 1.705 55.838 54.000 0.220 0.000 0.827 74 D CB -0.323 40.588 40.800 0.185 0.000 0.966 74 D HN 0.221 nan 8.370 nan 0.000 0.456 75 T N 1.315 115.936 114.554 0.112 0.000 2.746 75 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 75 T C 1.924 176.684 174.700 0.100 0.000 1.039 75 T CA 0.618 62.779 62.100 0.102 0.000 1.142 75 T CB -0.365 68.493 68.868 -0.017 0.000 0.866 75 T HN 0.031 nan 8.240 nan 0.000 0.444 76 L N 1.616 122.845 121.223 0.011 0.000 2.017 76 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 76 L C 2.628 179.508 176.870 0.017 0.000 1.073 76 L CA 2.042 56.867 54.840 -0.025 0.000 0.745 76 L CB -1.131 40.901 42.059 -0.045 0.000 0.894 76 L HN 0.224 nan 8.230 nan 0.000 0.432 77 A N -0.780 122.067 122.820 0.044 0.000 1.933 77 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 77 A C 2.246 179.950 177.584 0.200 0.000 1.175 77 A CA 1.939 53.990 52.037 0.023 0.000 0.628 77 A CB -0.992 17.913 19.000 -0.159 0.000 0.814 77 A HN 0.509 nan 8.150 nan 0.000 0.444 78 L N -1.817 119.613 121.223 0.344 0.000 2.056 78 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 78 L C 2.256 179.167 176.870 0.068 0.000 1.078 78 L CA 1.860 56.845 54.840 0.242 0.000 0.749 78 L CB -0.819 41.314 42.059 0.124 0.000 0.901 78 L HN 0.435 nan 8.230 nan 0.000 0.433 79 Y N -0.470 119.781 120.300 -0.082 0.000 2.181 79 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 79 Y C 2.388 178.172 175.900 -0.193 0.000 1.146 79 Y CA 1.675 59.675 58.100 -0.166 0.000 1.164 79 Y CB -0.494 37.829 38.460 -0.229 0.000 0.982 79 Y HN 0.138 nan 8.280 nan 0.000 0.515 80 L N -1.211 119.949 121.223 -0.106 0.000 2.046 80 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 80 L C 2.626 179.363 176.870 -0.222 0.000 1.077 80 L CA 1.154 55.782 54.840 -0.353 0.000 0.747 80 L CB -0.870 40.681 42.059 -0.847 0.000 0.896 80 L HN 0.185 nan 8.230 nan 0.000 0.432 81 A N -1.065 121.743 122.820 -0.019 0.000 1.969 81 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 81 A C 2.290 179.906 177.584 0.055 0.000 1.169 81 A CA 1.569 53.715 52.037 0.183 0.000 0.635 81 A CB -1.029 18.117 19.000 0.243 0.000 0.810 81 A HN 0.550 nan 8.150 nan 0.000 0.445 82 C N -1.682 117.588 119.300 -0.051 0.000 2.456 82 C HA 0.360 4.820 4.460 -0.000 0.000 0.279 82 C C 2.044 177.047 174.990 0.022 0.000 1.427 82 C CA 0.681 59.664 59.018 -0.058 0.000 1.778 82 C CB -0.944 26.700 27.740 -0.160 0.000 1.842 82 C HN 1.049 nan 8.230 nan 0.000 0.531 83 G N -0.264 108.537 108.800 0.002 0.000 2.175 83 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.182 83 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.182 83 G C -0.095 174.806 174.900 0.001 0.000 1.003 83 G CA -0.566 44.550 45.100 0.027 0.000 0.666 83 G HN 0.300 nan 8.290 nan 0.000 0.506 84 I N 1.986 122.521 120.570 -0.059 0.000 2.598 84 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 84 I C -0.043 176.055 176.117 -0.032 0.000 1.140 84 I CA -0.265 60.993 61.300 -0.069 0.000 1.420 84 I CB 0.918 38.795 38.000 -0.204 0.000 1.387 84 I HN 0.156 nan 8.210 nan 0.000 0.553 85 D N 9.718 130.133 120.400 0.025 0.000 2.392 85 D HA 0.301 4.941 4.640 -0.000 0.000 0.228 85 D C -1.867 174.461 176.300 0.047 0.000 1.074 85 D CA -2.078 51.942 54.000 0.034 0.000 0.838 85 D CB 2.249 43.083 40.800 0.057 0.000 1.067 85 D HN 0.183 nan 8.370 nan 0.000 0.511 86 P HA -0.056 nan 4.420 nan 0.000 0.230 86 P C 0.857 178.188 177.300 0.052 0.000 1.158 86 P CA 0.510 63.636 63.100 0.044 0.000 0.769 86 P CB 0.517 32.232 31.700 0.025 0.000 0.807 87 K N 0.294 120.724 120.400 0.050 0.000 2.186 87 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 87 K C 1.828 178.461 176.600 0.055 0.000 1.052 87 K CA 0.973 57.289 56.287 0.049 0.000 0.965 87 K CB -0.139 32.388 32.500 0.045 0.000 0.746 87 K HN 0.254 nan 8.250 nan 0.000 0.457 88 K N 0.230 120.669 120.400 0.065 0.000 2.166 88 K HA 0.125 4.445 4.320 -0.000 0.000 0.201 88 K C 0.692 177.344 176.600 0.087 0.000 1.052 88 K CA 0.356 56.687 56.287 0.073 0.000 0.969 88 K CB 0.402 32.952 32.500 0.082 0.000 0.761 88 K HN -0.097 nan 8.250 nan 0.000 0.459 89 S N -0.053 115.711 115.700 0.107 0.000 2.759 89 S HA 0.345 4.814 4.470 -0.000 0.000 0.310 89 S C -0.507 174.165 174.600 0.121 0.000 1.123 89 S CA -0.768 57.514 58.200 0.136 0.000 0.959 89 S CB 2.115 65.463 63.200 0.247 0.000 1.172 89 S HN -0.053 nan 8.310 nan 0.000 0.539 90 T N 1.804 116.433 114.554 0.125 0.000 2.772 90 T HA 0.582 4.932 4.350 -0.000 0.000 0.288 90 T C -0.704 174.131 174.700 0.224 0.000 0.994 90 T CA -0.199 61.979 62.100 0.129 0.000 0.951 90 T CB 0.235 69.137 68.868 0.057 0.000 0.933 90 T HN 0.487 nan 8.240 nan 0.000 0.447 91 I N 5.287 125.992 120.570 0.224 0.000 2.498 91 I HA 0.806 4.976 4.170 -0.000 0.000 0.290 91 I C -1.547 174.713 176.117 0.238 0.000 1.032 91 I CA -1.163 60.245 61.300 0.181 0.000 1.073 91 I CB 0.933 38.971 38.000 0.063 0.000 1.251 91 I HN 0.685 nan 8.210 nan 0.000 0.426 92 F N 5.631 125.553 119.950 -0.047 0.000 2.741 92 F HA 0.668 5.194 4.527 -0.000 0.000 0.313 92 F C -1.968 173.774 175.800 -0.096 0.000 1.153 92 F CA -1.088 56.894 58.000 -0.029 0.000 0.931 92 F CB 0.631 39.642 39.000 0.019 0.000 1.335 92 F HN 0.039 nan 8.300 nan 0.000 0.460 93 V N 2.901 122.756 119.914 -0.097 0.000 2.432 93 V HA 0.189 4.308 4.120 -0.000 0.000 0.275 93 V C 1.173 177.119 176.094 -0.247 0.000 1.043 93 V CA -0.093 61.991 62.300 -0.360 0.000 0.925 93 V CB 1.101 32.544 31.823 -0.633 0.000 0.985 93 V HN 1.035 nan 8.190 nan 0.000 0.466 94 Q N 3.369 122.962 119.800 -0.345 0.000 2.077 94 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 94 Q C 2.134 178.054 176.000 -0.132 0.000 0.989 94 Q CA 2.479 58.122 55.803 -0.267 0.000 0.853 94 Q CB -0.013 28.565 28.738 -0.267 0.000 0.907 94 Q HN 0.989 nan 8.270 nan 0.000 0.418 95 S N -1.331 114.282 115.700 -0.146 0.000 2.507 95 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 95 S C 1.073 175.750 174.600 0.128 0.000 0.988 95 S CA 1.069 59.254 58.200 -0.026 0.000 0.944 95 S CB -0.560 62.622 63.200 -0.031 0.000 0.762 95 S HN 0.566 nan 8.310 nan 0.000 0.526 96 H N -0.108 119.010 119.070 0.080 0.000 2.556 96 H HA 0.308 4.864 4.556 -0.000 0.000 0.268 96 H C -0.447 174.946 175.328 0.108 0.000 0.996 96 H CA 0.014 56.119 56.048 0.095 0.000 1.157 96 H CB 0.305 30.135 29.762 0.113 0.000 1.355 96 H HN 0.258 nan 8.280 nan 0.000 0.597 97 V N 2.072 122.133 119.914 0.244 0.000 2.340 97 V HA 0.094 4.214 4.120 -0.000 0.000 0.277 97 V C -1.771 174.461 176.094 0.229 0.000 1.017 97 V CA -1.263 61.173 62.300 0.226 0.000 0.820 97 V CB 1.786 33.786 31.823 0.296 0.000 1.028 97 V HN 0.058 nan 8.190 nan 0.000 0.436 98 P HA -0.124 nan 4.420 nan 0.000 0.219 98 P C 1.276 178.652 177.300 0.127 0.000 1.146 98 P CA 0.988 64.163 63.100 0.124 0.000 0.808 98 P CB 0.467 32.216 31.700 0.082 0.000 0.779 99 E N -1.886 118.379 120.200 0.107 0.000 2.204 99 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 99 E C 1.924 178.516 176.600 -0.014 0.000 0.990 99 E CA 0.868 57.266 56.400 -0.004 0.000 0.821 99 E CB -0.722 28.916 29.700 -0.104 0.000 0.750 99 E HN 0.499 nan 8.360 nan 0.000 0.477 100 H N -0.539 118.547 119.070 0.026 0.000 2.290 100 H HA -0.066 4.490 4.556 -0.000 0.000 0.298 100 H C 2.091 177.437 175.328 0.030 0.000 1.087 100 H CA 1.622 57.692 56.048 0.037 0.000 1.291 100 H CB 0.000 29.828 29.762 0.110 0.000 1.369 100 H HN 0.129 nan 8.280 nan 0.000 0.492 101 S N 0.598 116.407 115.700 0.183 0.000 2.383 101 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 101 S C 2.160 176.857 174.600 0.162 0.000 1.026 101 S CA 0.844 59.128 58.200 0.140 0.000 0.981 101 S CB -0.087 63.183 63.200 0.117 0.000 0.818 101 S HN 0.450 nan 8.310 nan 0.000 0.472 102 Q N 0.310 120.196 119.800 0.143 0.000 2.050 102 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 102 Q C 2.229 178.349 176.000 0.199 0.000 0.980 102 Q CA 1.163 57.083 55.803 0.195 0.000 0.840 102 Q CB -0.310 28.507 28.738 0.131 0.000 0.898 102 Q HN 0.353 nan 8.270 nan 0.000 0.424 103 L N 0.191 121.442 121.223 0.047 0.000 2.093 103 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 103 L C 2.314 179.195 176.870 0.019 0.000 1.085 103 L CA 1.617 56.452 54.840 -0.010 0.000 0.755 103 L CB -0.669 41.300 42.059 -0.151 0.000 0.904 103 L HN 0.067 nan 8.230 nan 0.000 0.435 104 S N -0.887 114.837 115.700 0.041 0.000 2.359 104 S HA -0.280 4.190 4.470 -0.000 0.000 0.224 104 S C 1.839 176.483 174.600 0.074 0.000 1.035 104 S CA 1.633 59.855 58.200 0.037 0.000 1.018 104 S CB -0.712 62.527 63.200 0.065 0.000 0.876 104 S HN 0.716 nan 8.310 nan 0.000 0.448 105 W N 2.035 123.378 121.300 0.071 0.000 2.333 105 W HA -0.209 4.451 4.660 0.000 0.000 0.316 105 W C 2.356 178.960 176.519 0.141 0.000 1.215 105 W CA 1.661 59.065 57.345 0.098 0.000 1.278 105 W CB -0.960 28.565 29.460 0.109 0.000 1.154 105 W HN 0.445 nan 8.180 nan 0.000 0.486 106 A N 1.088 123.938 122.820 0.049 0.000 1.883 106 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 106 A C 2.210 179.814 177.584 0.034 0.000 1.186 106 A CA 1.980 54.067 52.037 0.083 0.000 0.624 106 A CB -1.273 17.918 19.000 0.319 0.000 0.822 106 A HN 0.386 nan 8.150 nan 0.000 0.444 107 L N -0.614 120.602 121.223 -0.012 0.000 2.191 107 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 107 L C 2.263 179.080 176.870 -0.089 0.000 1.103 107 L CA 1.294 56.133 54.840 -0.002 0.000 0.769 107 L CB -0.786 41.205 42.059 -0.113 0.000 0.908 107 L HN 0.532 nan 8.230 nan 0.000 0.438 108 N N -0.474 118.068 118.700 -0.264 0.000 2.137 108 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 108 N C 1.685 176.969 175.510 -0.376 0.000 1.017 108 N CA 1.472 54.305 53.050 -0.361 0.000 0.859 108 N CB -0.106 37.999 38.487 -0.636 0.000 1.002 108 N HN 0.376 nan 8.380 nan 0.000 0.428 109 C N -0.565 118.466 119.300 -0.449 0.000 2.522 109 C HA 0.013 4.473 4.460 -0.000 0.000 0.271 109 C C 0.808 175.373 174.990 -0.709 0.000 1.425 109 C CA 0.076 58.783 59.018 -0.518 0.000 1.751 109 C CB -1.482 25.950 27.740 -0.514 0.000 1.775 109 C HN 0.465 nan 8.230 nan 0.000 0.557 110 Y N -0.255 119.964 120.300 -0.134 0.000 2.660 110 Y HA 0.228 4.778 4.550 -0.000 0.000 0.254 110 Y C 0.802 176.579 175.900 -0.204 0.000 1.176 110 Y CA -0.048 57.986 58.100 -0.110 0.000 1.195 110 Y CB 0.063 38.582 38.460 0.099 0.000 1.190 110 Y HN 0.049 nan 8.280 nan 0.000 0.535 111 T N 0.106 114.558 114.554 -0.169 0.000 2.807 111 T HA 0.348 4.698 4.350 -0.000 0.000 0.279 111 T C -0.934 173.665 174.700 -0.168 0.000 0.993 111 T CA -0.548 61.461 62.100 -0.152 0.000 0.970 111 T CB 0.727 69.516 68.868 -0.131 0.000 0.950 111 T HN -0.088 nan 8.240 nan 0.000 0.441 112 Y N 1.834 122.130 120.300 -0.007 0.000 2.319 112 Y HA 0.232 4.782 4.550 -0.000 0.000 0.328 112 Y C 1.248 177.183 175.900 0.059 0.000 1.133 112 Y CA -1.021 57.102 58.100 0.039 0.000 1.265 112 Y CB 0.311 38.798 38.460 0.044 0.000 1.218 112 Y HN 0.769 nan 8.280 nan 0.000 0.508 113 F N 2.058 122.112 119.950 0.174 0.000 2.147 113 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 113 F C 2.050 177.947 175.800 0.162 0.000 1.084 113 F CA 2.134 60.239 58.000 0.174 0.000 1.268 113 F CB -0.349 38.760 39.000 0.181 0.000 1.009 113 F HN 0.669 nan 8.300 nan 0.000 0.486 114 G N -0.687 108.297 108.800 0.308 0.000 2.443 114 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 114 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 114 G C 1.478 176.393 174.900 0.025 0.000 1.131 114 G CA 0.725 45.922 45.100 0.162 0.000 0.775 114 G HN 0.464 nan 8.290 nan 0.000 0.547 115 E N -0.277 119.938 120.200 0.025 0.000 2.150 115 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 115 E C 2.439 178.944 176.600 -0.159 0.000 0.985 115 E CA 0.317 56.700 56.400 -0.028 0.000 0.814 115 E CB -0.054 29.664 29.700 0.030 0.000 0.752 115 E HN 0.407 nan 8.360 nan 0.000 0.466 116 L N 0.429 121.454 121.223 -0.331 0.000 2.127 116 L HA -0.080 4.260 4.340 -0.000 0.000 0.203 116 L C 2.627 179.184 176.870 -0.520 0.000 1.080 116 L CA 0.996 55.429 54.840 -0.678 0.000 0.768 116 L CB -0.351 40.879 42.059 -1.381 0.000 0.924 116 L HN 0.158 nan 8.230 nan 0.000 0.444 117 S N -0.085 115.440 115.700 -0.292 0.000 2.423 117 S HA -0.134 4.335 4.470 -0.000 0.000 0.231 117 S C 1.937 176.613 174.600 0.127 0.000 1.014 117 S CA 0.593 58.800 58.200 0.012 0.000 0.965 117 S CB -0.312 62.885 63.200 -0.005 0.000 0.785 117 S HN 0.385 nan 8.310 nan 0.000 0.495 118 R N 0.005 120.535 120.500 0.049 0.000 2.310 118 R HA 0.276 4.615 4.340 -0.000 0.000 0.202 118 R C -0.006 176.337 176.300 0.071 0.000 0.933 118 R CA -0.037 56.105 56.100 0.071 0.000 1.054 118 R CB -0.141 30.181 30.300 0.037 0.000 0.985 118 R HN 0.387 nan 8.270 nan 0.000 0.489 119 M N 1.146 120.785 119.600 0.066 0.000 2.269 119 M HA -0.031 4.449 4.480 -0.000 0.000 0.350 119 M C 1.319 177.692 176.300 0.122 0.000 1.429 119 M CA 0.847 56.188 55.300 0.067 0.000 1.063 119 M CB 0.729 33.366 32.600 0.062 0.000 1.841 119 M HN 0.014 nan 8.290 nan 0.000 0.455 120 T N 2.199 116.783 114.554 0.051 0.000 2.635 120 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 120 T C 1.700 176.447 174.700 0.079 0.000 1.040 120 T CA 1.499 63.627 62.100 0.047 0.000 1.156 120 T CB 0.049 68.918 68.868 0.001 0.000 0.863 120 T HN 0.560 nan 8.240 nan 0.000 0.430 121 Q N -0.085 119.763 119.800 0.080 0.000 2.096 121 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 121 Q C 2.110 178.269 176.000 0.264 0.000 0.982 121 Q CA 1.293 57.198 55.803 0.170 0.000 0.850 121 Q CB -0.601 28.277 28.738 0.233 0.000 0.901 121 Q HN 0.580 nan 8.270 nan 0.000 0.422 122 F N 1.957 121.986 119.950 0.132 0.000 2.102 122 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 122 F C 2.006 177.893 175.800 0.144 0.000 1.105 122 F CA 1.436 59.527 58.000 0.153 0.000 1.239 122 F CB -0.087 38.981 39.000 0.113 0.000 0.991 122 F HN -0.069 nan 8.300 nan 0.000 0.474 123 K N -0.108 120.293 120.400 0.001 0.000 2.057 123 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 123 K C 1.734 178.281 176.600 -0.088 0.000 1.049 123 K CA 1.694 57.913 56.287 -0.113 0.000 0.931 123 K CB -0.443 32.071 32.500 0.023 0.000 0.714 123 K HN 0.284 nan 8.250 nan 0.000 0.440 124 D N 0.902 121.301 120.400 -0.001 0.000 2.103 124 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 124 D C 1.771 178.098 176.300 0.045 0.000 0.978 124 D CA 1.208 55.222 54.000 0.023 0.000 0.829 124 D CB -0.008 40.823 40.800 0.052 0.000 0.981 124 D HN 0.127 nan 8.370 nan 0.000 0.464 125 K N 0.408 120.867 120.400 0.098 0.000 2.148 125 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 125 K C 2.145 178.829 176.600 0.140 0.000 1.050 125 K CA 0.840 57.253 56.287 0.211 0.000 0.942 125 K CB -0.112 32.544 32.500 0.261 0.000 0.724 125 K HN -0.055 nan 8.250 nan 0.000 0.446 126 S N 0.856 116.498 115.700 -0.096 0.000 2.383 126 S HA -0.167 4.302 4.470 -0.000 0.000 0.229 126 S C 2.045 176.608 174.600 -0.062 0.000 1.030 126 S CA 1.301 59.390 58.200 -0.185 0.000 1.002 126 S CB -0.147 62.749 63.200 -0.506 0.000 0.829 126 S HN 0.367 nan 8.310 nan 0.000 0.467 127 A N 1.019 123.810 122.820 -0.049 0.000 1.968 127 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 127 A C 2.281 179.852 177.584 -0.022 0.000 1.169 127 A CA 1.022 53.042 52.037 -0.029 0.000 0.638 127 A CB -0.347 18.637 19.000 -0.027 0.000 0.812 127 A HN 0.618 nan 8.150 nan 0.000 0.446 128 R N -2.594 117.898 120.500 -0.014 0.000 2.156 128 R HA 0.103 4.443 4.340 -0.000 0.000 0.207 128 R C 0.002 176.183 176.300 -0.198 0.000 1.040 128 R CA 0.586 56.620 56.100 -0.109 0.000 1.013 128 R CB 0.027 30.238 30.300 -0.148 0.000 0.931 128 R HN 0.564 nan 8.270 nan 0.000 0.465 129 Y N -0.031 120.266 120.300 -0.006 0.000 2.839 129 Y HA 0.315 4.865 4.550 -0.000 0.000 0.361 129 Y C 1.253 177.154 175.900 0.002 0.000 1.008 129 Y CA -0.547 57.557 58.100 0.007 0.000 1.534 129 Y CB 0.557 39.031 38.460 0.024 0.000 1.395 129 Y HN 0.063 nan 8.280 nan 0.000 0.534 130 A N 0.484 123.353 122.820 0.083 0.000 2.024 130 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 130 A C 2.192 179.815 177.584 0.065 0.000 1.164 130 A CA 1.883 53.952 52.037 0.053 0.000 0.643 130 A CB -0.173 18.837 19.000 0.017 0.000 0.806 130 A HN 0.534 nan 8.150 nan 0.000 0.451 131 E N -0.195 120.050 120.200 0.073 0.000 2.511 131 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 131 E C -0.041 176.614 176.600 0.092 0.000 1.066 131 E CA 0.889 57.332 56.400 0.071 0.000 0.871 131 E CB -0.306 29.428 29.700 0.057 0.000 0.863 131 E HN 0.454 nan 8.360 nan 0.000 0.520 132 N N 0.766 119.542 118.700 0.128 0.000 2.673 132 N HA 0.171 4.911 4.740 -0.000 0.000 0.265 132 N C -1.390 174.192 175.510 0.120 0.000 1.709 132 N CA -0.367 52.755 53.050 0.119 0.000 0.792 132 N CB -0.135 38.428 38.487 0.126 0.000 1.286 132 N HN 0.021 nan 8.380 nan 0.000 0.506 133 I N 2.256 122.896 120.570 0.117 0.000 2.243 133 I HA 0.108 4.278 4.170 -0.000 0.000 0.297 133 I C 0.535 176.751 176.117 0.165 0.000 1.161 133 I CA -0.442 60.945 61.300 0.145 0.000 1.298 133 I CB -0.382 37.687 38.000 0.115 0.000 1.475 133 I HN 0.348 nan 8.210 nan 0.000 0.561 134 N N 4.343 123.144 118.700 0.169 0.000 2.478 134 N HA 0.380 5.120 4.740 -0.000 0.000 0.275 134 N C 0.862 176.497 175.510 0.207 0.000 1.221 134 N CA -0.610 52.531 53.050 0.151 0.000 0.979 134 N CB 1.723 40.273 38.487 0.105 0.000 1.202 134 N HN 0.331 nan 8.380 nan 0.000 0.564 135 A N 0.194 123.118 122.820 0.173 0.000 2.015 135 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 135 A C 2.024 179.752 177.584 0.240 0.000 1.163 135 A CA 1.583 53.746 52.037 0.211 0.000 0.646 135 A CB -1.283 17.821 19.000 0.173 0.000 0.806 135 A HN 0.845 nan 8.150 nan 0.000 0.448 136 G N -0.118 108.796 108.800 0.189 0.000 2.418 136 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 136 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 136 G C 1.447 176.513 174.900 0.276 0.000 1.158 136 G CA 1.140 46.348 45.100 0.180 0.000 0.771 136 G HN 0.444 nan 8.290 nan 0.000 0.545 137 L N -0.468 120.934 121.223 0.298 0.000 2.083 137 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 137 L C 2.386 179.584 176.870 0.547 0.000 1.083 137 L CA 1.487 56.594 54.840 0.446 0.000 0.752 137 L CB -0.491 41.785 42.059 0.362 0.000 0.899 137 L HN 0.238 nan 8.230 nan 0.000 0.433 138 F N -0.132 119.911 119.950 0.154 0.000 2.234 138 F HA -0.107 4.420 4.527 -0.000 0.000 0.296 138 F C 2.073 177.684 175.800 -0.314 0.000 1.089 138 F CA 1.700 59.483 58.000 -0.363 0.000 1.343 138 F CB -0.204 38.523 39.000 -0.456 0.000 1.040 138 F HN 0.218 nan 8.300 nan 0.000 0.498 139 D N -1.502 118.824 120.400 -0.123 0.000 2.350 139 D HA -0.091 4.549 4.640 -0.000 0.000 0.213 139 D C 1.898 178.104 176.300 -0.156 0.000 1.031 139 D CA 0.545 54.414 54.000 -0.219 0.000 0.861 139 D CB -0.394 40.422 40.800 0.027 0.000 0.926 139 D HN 0.473 nan 8.370 nan 0.000 0.520 140 Y N -0.688 119.557 120.300 -0.091 0.000 2.403 140 Y HA 0.142 4.692 4.550 -0.000 0.000 0.291 140 Y C -1.185 174.667 175.900 -0.080 0.000 1.143 140 Y CA 0.382 58.475 58.100 -0.011 0.000 1.257 140 Y CB -1.785 36.750 38.460 0.124 0.000 0.984 140 Y HN 0.016 nan 8.280 nan 0.000 0.550 141 P HA -0.160 nan 4.420 nan 0.000 0.219 141 P C 1.776 178.906 177.300 -0.284 0.000 1.146 141 P CA 1.597 64.322 63.100 -0.626 0.000 0.808 141 P CB 0.024 31.320 31.700 -0.673 0.000 0.779 142 V N -0.539 119.237 119.914 -0.231 0.000 2.379 142 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 142 V C 2.332 178.378 176.094 -0.081 0.000 1.044 142 V CA 1.340 63.544 62.300 -0.160 0.000 1.036 142 V CB -1.193 30.534 31.823 -0.160 0.000 0.664 142 V HN 0.060 nan 8.190 nan 0.000 0.453 143 L N -0.218 121.004 121.223 -0.001 0.000 2.046 143 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 143 L C 2.313 179.276 176.870 0.154 0.000 1.077 143 L CA 2.152 57.023 54.840 0.052 0.000 0.747 143 L CB -0.630 41.409 42.059 -0.033 0.000 0.896 143 L HN 0.318 nan 8.230 nan 0.000 0.432 144 M N -1.139 118.602 119.600 0.236 0.000 2.108 144 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 144 M C 2.144 178.429 176.300 -0.026 0.000 1.066 144 M CA 2.061 57.448 55.300 0.145 0.000 1.107 144 M CB -0.168 32.432 32.600 -0.001 0.000 1.356 144 M HN 0.360 nan 8.290 nan 0.000 0.406 145 A N 0.167 122.927 122.820 -0.100 0.000 1.902 145 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 145 A C 2.303 179.726 177.584 -0.268 0.000 1.181 145 A CA 1.924 53.845 52.037 -0.193 0.000 0.623 145 A CB -1.234 17.639 19.000 -0.211 0.000 0.818 145 A HN 0.661 nan 8.150 nan 0.000 0.443 146 A N 0.140 122.833 122.820 -0.212 0.000 1.902 146 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 146 A C 1.769 179.164 177.584 -0.315 0.000 1.181 146 A CA 1.919 53.800 52.037 -0.260 0.000 0.623 146 A CB -0.658 18.250 19.000 -0.153 0.000 0.818 146 A HN 0.478 nan 8.150 nan 0.000 0.443 147 D N 0.136 120.428 120.400 -0.178 0.000 2.116 147 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 147 D C 1.866 177.753 176.300 -0.687 0.000 0.998 147 D CA 1.561 55.444 54.000 -0.195 0.000 0.836 147 D CB -0.374 40.476 40.800 0.084 0.000 0.951 147 D HN 0.555 nan 8.370 nan 0.000 0.449 148 I N 0.349 120.530 120.570 -0.648 0.000 2.193 148 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 148 I C 2.415 178.298 176.117 -0.389 0.000 1.084 148 I CA 0.635 61.561 61.300 -0.623 0.000 1.365 148 I CB -0.149 37.653 38.000 -0.330 0.000 1.064 148 I HN -0.059 nan 8.210 nan 0.000 0.410 149 L N 0.165 121.139 121.223 -0.415 0.000 2.201 149 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 149 L C 2.483 179.177 176.870 -0.294 0.000 1.105 149 L CA 0.809 55.394 54.840 -0.426 0.000 0.775 149 L CB -0.421 41.096 42.059 -0.904 0.000 0.913 149 L HN 0.301 nan 8.230 nan 0.000 0.440 150 L N -1.062 119.896 121.223 -0.441 0.000 2.127 150 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 150 L C 1.573 178.031 176.870 -0.686 0.000 1.089 150 L CA 1.480 55.950 54.840 -0.618 0.000 0.757 150 L CB -0.204 41.220 42.059 -1.059 0.000 0.899 150 L HN 0.295 nan 8.230 nan 0.000 0.434 151 Y N -1.127 119.092 120.300 -0.136 0.000 2.524 151 Y HA 0.116 4.666 4.550 -0.000 0.000 0.266 151 Y C 0.609 176.495 175.900 -0.023 0.000 1.180 151 Y CA -0.784 57.286 58.100 -0.051 0.000 1.244 151 Y CB 0.076 38.550 38.460 0.024 0.000 1.125 151 Y HN 0.105 nan 8.280 nan 0.000 0.524 152 Q N -0.256 119.571 119.800 0.044 0.000 2.468 152 Q HA -0.180 4.160 4.340 -0.000 0.000 0.289 152 Q C -0.296 175.744 176.000 0.066 0.000 1.299 152 Q CA 0.977 56.814 55.803 0.057 0.000 0.838 152 Q CB -2.477 26.288 28.738 0.045 0.000 1.195 152 Q HN 0.353 nan 8.270 nan 0.000 0.456 153 T N 0.303 114.891 114.554 0.058 0.000 2.916 153 T HA 0.143 4.493 4.350 -0.000 0.000 0.303 153 T C 1.442 176.163 174.700 0.036 0.000 1.025 153 T CA 0.421 62.554 62.100 0.056 0.000 1.142 153 T CB 0.384 69.276 68.868 0.039 0.000 0.947 153 T HN 0.330 nan 8.240 nan 0.000 0.544 154 N N 1.448 120.173 118.700 0.041 0.000 2.439 154 N HA 0.070 4.809 4.740 -0.000 0.000 0.176 154 N C 0.261 175.803 175.510 0.052 0.000 1.029 154 N CA 0.306 53.386 53.050 0.049 0.000 0.886 154 N CB 0.462 38.988 38.487 0.066 0.000 1.057 154 N HN 0.560 nan 8.380 nan 0.000 0.437 155 Q N 0.395 120.213 119.800 0.029 0.000 2.345 155 Q HA 0.566 4.906 4.340 -0.000 0.000 0.275 155 Q C -1.698 174.267 176.000 -0.058 0.000 1.063 155 Q CA -0.650 55.173 55.803 0.034 0.000 0.819 155 Q CB 3.482 32.293 28.738 0.122 0.000 1.356 155 Q HN -0.145 nan 8.270 nan 0.000 0.418 156 V N 2.498 122.417 119.914 0.009 0.000 2.577 156 V HA 0.407 4.527 4.120 -0.000 0.000 0.303 156 V C -2.498 173.628 176.094 0.053 0.000 1.042 156 V CA -1.998 60.293 62.300 -0.014 0.000 0.872 156 V CB 1.962 33.818 31.823 0.055 0.000 0.998 156 V HN 0.631 nan 8.190 nan 0.000 0.423 157 P HA 0.188 nan 4.420 nan 0.000 0.276 157 P C -0.696 176.697 177.300 0.155 0.000 1.264 157 P CA 0.147 63.335 63.100 0.146 0.000 0.769 157 P CB 1.237 32.970 31.700 0.056 0.000 0.840 158 V N 4.463 124.469 119.914 0.152 0.000 2.417 158 V HA 0.723 4.843 4.120 -0.000 0.000 0.291 158 V C 0.329 176.497 176.094 0.123 0.000 1.024 158 V CA -0.504 61.871 62.300 0.125 0.000 0.861 158 V CB 1.296 33.174 31.823 0.091 0.000 0.985 158 V HN 0.651 nan 8.190 nan 0.000 0.436 159 G N 4.058 112.931 108.800 0.121 0.000 2.527 159 G HA2 0.237 4.196 3.960 -0.000 0.000 0.248 159 G HA3 0.237 4.196 3.960 -0.000 0.000 0.248 159 G C 0.411 175.348 174.900 0.062 0.000 1.231 159 G CA 0.038 45.195 45.100 0.095 0.000 0.838 159 G HN 0.926 nan 8.290 nan 0.000 0.570 160 E N 0.317 120.545 120.200 0.046 0.000 2.114 160 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 160 E C 1.940 178.546 176.600 0.009 0.000 1.008 160 E CA 1.621 58.036 56.400 0.025 0.000 0.810 160 E CB 0.128 29.840 29.700 0.021 0.000 0.739 160 E HN 0.726 nan 8.360 nan 0.000 0.456 161 D N -0.139 120.270 120.400 0.015 0.000 2.371 161 D HA -0.146 4.494 4.640 -0.000 0.000 0.221 161 D C 1.258 177.529 176.300 -0.047 0.000 0.986 161 D CA 0.646 54.642 54.000 -0.006 0.000 0.899 161 D CB 0.007 40.824 40.800 0.027 0.000 0.902 161 D HN 0.122 nan 8.370 nan 0.000 0.530 162 Q N 0.037 119.836 119.800 -0.003 0.000 2.247 162 Q HA 0.184 4.524 4.340 -0.000 0.000 0.211 162 Q C 1.489 177.489 176.000 -0.001 0.000 0.861 162 Q CA -0.021 55.794 55.803 0.019 0.000 0.949 162 Q CB 0.587 29.398 28.738 0.121 0.000 1.115 162 Q HN 0.341 nan 8.270 nan 0.000 0.507 163 K N 0.921 121.307 120.400 -0.023 0.000 2.063 163 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 163 K C 1.999 178.584 176.600 -0.025 0.000 1.048 163 K CA 1.294 57.576 56.287 -0.008 0.000 0.928 163 K CB 0.117 32.611 32.500 -0.010 0.000 0.713 163 K HN 0.149 nan 8.250 nan 0.000 0.442 164 Q N -0.154 119.594 119.800 -0.087 0.000 2.170 164 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 164 Q C 1.700 177.690 176.000 -0.017 0.000 0.976 164 Q CA 1.481 57.235 55.803 -0.082 0.000 0.858 164 Q CB 0.041 28.695 28.738 -0.141 0.000 0.907 164 Q HN 0.565 nan 8.270 nan 0.000 0.433 165 H N -0.766 118.288 119.070 -0.028 0.000 2.357 165 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 165 H C 2.045 177.348 175.328 -0.041 0.000 1.082 165 H CA 0.923 56.941 56.048 -0.051 0.000 1.342 165 H CB 0.184 29.929 29.762 -0.028 0.000 1.389 165 H HN 0.182 nan 8.280 nan 0.000 0.511 166 L N 1.315 122.600 121.223 0.103 0.000 2.042 166 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 166 L C 1.967 178.848 176.870 0.018 0.000 1.076 166 L CA 1.652 56.519 54.840 0.046 0.000 0.749 166 L CB -0.279 41.807 42.059 0.045 0.000 0.893 166 L HN 0.189 nan 8.230 nan 0.000 0.432 167 E N -0.634 119.577 120.200 0.018 0.000 2.110 167 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 167 E C 2.171 178.772 176.600 0.001 0.000 0.988 167 E CA 1.166 57.570 56.400 0.008 0.000 0.804 167 E CB -0.578 29.126 29.700 0.006 0.000 0.745 167 E HN 0.416 nan 8.360 nan 0.000 0.458 168 L N 1.211 122.435 121.223 0.002 0.000 2.046 168 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 168 L C 2.154 178.996 176.870 -0.047 0.000 1.077 168 L CA 1.651 56.480 54.840 -0.018 0.000 0.747 168 L CB -0.723 41.317 42.059 -0.032 0.000 0.896 168 L HN -0.073 nan 8.230 nan 0.000 0.432 169 S N -0.268 115.395 115.700 -0.062 0.000 2.365 169 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 169 S C 1.972 176.507 174.600 -0.108 0.000 1.039 169 S CA 1.802 59.932 58.200 -0.116 0.000 1.033 169 S CB -0.375 62.758 63.200 -0.111 0.000 0.887 169 S HN 0.479 nan 8.310 nan 0.000 0.447 170 R N 1.067 121.534 120.500 -0.056 0.000 2.081 170 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 170 R C 1.887 178.182 176.300 -0.008 0.000 1.131 170 R CA 1.519 57.602 56.100 -0.029 0.000 0.960 170 R CB -0.378 29.919 30.300 -0.005 0.000 0.856 170 R HN 0.331 nan 8.270 nan 0.000 0.436 171 D N 0.577 120.977 120.400 0.001 0.000 2.117 171 D HA -0.106 4.533 4.640 -0.000 0.000 0.198 171 D C 1.916 178.241 176.300 0.041 0.000 0.982 171 D CA 1.073 55.091 54.000 0.030 0.000 0.828 171 D CB -0.095 40.730 40.800 0.042 0.000 0.967 171 D HN 0.202 nan 8.370 nan 0.000 0.464 172 I N 1.189 121.760 120.570 0.003 0.000 2.179 172 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 172 I C 2.496 178.640 176.117 0.045 0.000 1.088 172 I CA 1.037 62.342 61.300 0.009 0.000 1.357 172 I CB -0.187 37.762 38.000 -0.085 0.000 1.051 172 I HN -0.083 nan 8.210 nan 0.000 0.409 173 A N -0.302 122.494 122.820 -0.041 0.000 1.883 173 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 173 A C 2.490 180.199 177.584 0.208 0.000 1.186 173 A CA 2.326 54.398 52.037 0.058 0.000 0.624 173 A CB -0.907 18.058 19.000 -0.059 0.000 0.822 173 A HN 0.406 nan 8.150 nan 0.000 0.444 174 S N -0.704 115.065 115.700 0.115 0.000 2.356 174 S HA -0.226 4.244 4.470 -0.000 0.000 0.223 174 S C 2.250 176.915 174.600 0.109 0.000 1.032 174 S CA 1.651 59.913 58.200 0.103 0.000 1.005 174 S CB -0.397 62.841 63.200 0.064 0.000 0.867 174 S HN 0.633 nan 8.310 nan 0.000 0.449 175 R N -0.845 119.725 120.500 0.117 0.000 2.083 175 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 175 R C 2.169 178.527 176.300 0.095 0.000 1.137 175 R CA 1.921 58.082 56.100 0.102 0.000 0.951 175 R CB -0.691 29.685 30.300 0.127 0.000 0.851 175 R HN 0.521 nan 8.270 nan 0.000 0.434 176 F N 1.898 121.872 119.950 0.041 0.000 2.102 176 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 176 F C 1.900 177.721 175.800 0.035 0.000 1.105 176 F CA 1.841 59.858 58.000 0.029 0.000 1.239 176 F CB -0.228 38.853 39.000 0.134 0.000 0.991 176 F HN 0.131 nan 8.300 nan 0.000 0.474 177 N N 0.640 119.487 118.700 0.246 0.000 2.166 177 N HA -0.183 4.556 4.740 -0.000 0.000 0.186 177 N C 1.419 176.911 175.510 -0.031 0.000 1.019 177 N CA 1.307 54.420 53.050 0.104 0.000 0.856 177 N CB -0.757 37.803 38.487 0.120 0.000 0.993 177 N HN 0.326 nan 8.380 nan 0.000 0.426 178 N N 0.749 119.423 118.700 -0.043 0.000 2.244 178 N HA -0.032 4.708 4.740 -0.000 0.000 0.183 178 N C 1.810 177.202 175.510 -0.197 0.000 1.016 178 N CA 0.434 53.433 53.050 -0.086 0.000 0.866 178 N CB -0.215 38.242 38.487 -0.050 0.000 0.980 178 N HN 0.294 nan 8.380 nan 0.000 0.430 179 L N -1.069 119.943 121.223 -0.351 0.000 2.072 179 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 179 L C 1.100 177.516 176.870 -0.756 0.000 1.079 179 L CA 1.100 55.538 54.840 -0.669 0.000 0.752 179 L CB -0.122 41.260 42.059 -1.128 0.000 0.906 179 L HN 0.141 nan 8.230 nan 0.000 0.436 180 Y N -1.114 118.961 120.300 -0.376 0.000 2.471 180 Y HA 0.461 5.011 4.550 0.000 0.000 0.249 180 Y C 1.008 176.775 175.900 -0.221 0.000 1.116 180 Y CA 0.064 57.946 58.100 -0.364 0.000 1.240 180 Y CB 0.671 38.747 38.460 -0.640 0.000 1.251 180 Y HN 0.124 nan 8.280 nan 0.000 0.527 181 G N 0.181 108.953 108.800 -0.046 0.000 2.525 181 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.685 181 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.685 181 G C -1.561 173.333 174.900 -0.010 0.000 1.290 181 G CA -1.036 44.047 45.100 -0.027 0.000 0.915 181 G HN -0.050 nan 8.290 nan 0.000 0.548 182 D N 1.087 121.480 120.400 -0.013 0.000 2.383 182 D HA 0.338 4.978 4.640 -0.000 0.000 0.245 182 D C 1.317 177.589 176.300 -0.046 0.000 1.263 182 D CA -0.237 53.761 54.000 -0.004 0.000 0.936 182 D CB 0.813 41.613 40.800 0.001 0.000 1.053 182 D HN 0.321 nan 8.370 nan 0.000 0.507 183 I N 0.837 121.351 120.570 -0.093 0.000 3.300 183 I HA 0.065 4.235 4.170 -0.000 0.000 0.279 183 I C 0.633 176.540 176.117 -0.350 0.000 1.172 183 I CA 0.487 61.616 61.300 -0.286 0.000 1.431 183 I CB -0.060 37.691 38.000 -0.415 0.000 1.240 183 I HN 0.049 nan 8.210 nan 0.000 0.453 184 F N 1.815 121.764 119.950 -0.002 0.000 2.470 184 F HA 0.435 4.962 4.527 -0.000 0.000 0.329 184 F C 0.789 176.572 175.800 -0.029 0.000 1.072 184 F CA -0.986 56.982 58.000 -0.054 0.000 0.989 184 F CB 0.594 39.544 39.000 -0.083 0.000 1.193 184 F HN -0.291 nan 8.300 nan 0.000 0.481 185 K N 2.229 122.739 120.400 0.183 0.000 2.185 185 K HA 0.336 4.656 4.320 -0.000 0.000 0.271 185 K C -0.438 176.207 176.600 0.075 0.000 1.013 185 K CA -0.439 55.907 56.287 0.098 0.000 0.943 185 K CB 1.026 33.563 32.500 0.063 0.000 0.998 185 K HN 0.351 nan 8.250 nan 0.000 0.468 186 I N 5.341 125.944 120.570 0.056 0.000 2.322 186 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 186 I C -1.803 174.326 176.117 0.020 0.000 1.060 186 I CA -2.822 58.497 61.300 0.032 0.000 1.309 186 I CB 0.047 38.069 38.000 0.036 0.000 1.415 186 I HN 0.225 nan 8.210 nan 0.000 0.492 187 P HA 0.306 nan 4.420 nan 0.000 0.277 187 P C -0.422 176.891 177.300 0.022 0.000 1.240 187 P CA -0.363 62.741 63.100 0.007 0.000 0.798 187 P CB 1.642 33.331 31.700 -0.018 0.000 0.979 188 E N 1.516 121.740 120.200 0.039 0.000 2.263 188 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 188 E C -2.457 174.182 176.600 0.066 0.000 0.923 188 E CA -2.388 54.041 56.400 0.049 0.000 0.802 188 E CB 0.417 30.152 29.700 0.058 0.000 1.228 188 E HN 0.269 nan 8.360 nan 0.000 0.417 189 P HA 0.008 nan 4.420 nan 0.000 0.265 189 P C -0.569 176.801 177.300 0.117 0.000 1.193 189 P CA 0.164 63.312 63.100 0.080 0.000 0.765 189 P CB 0.070 31.801 31.700 0.051 0.000 0.823 190 F N 5.483 125.398 119.950 -0.059 0.000 2.375 190 F HA 0.410 4.937 4.527 -0.000 0.000 0.362 190 F C -0.291 175.466 175.800 -0.072 0.000 1.129 190 F CA -0.646 57.285 58.000 -0.116 0.000 1.154 190 F CB -0.188 38.662 39.000 -0.250 0.000 1.205 190 F HN 0.142 nan 8.300 nan 0.000 0.513 191 I N 8.971 129.330 120.570 -0.352 0.000 2.502 191 I HA 0.260 4.430 4.170 -0.000 0.000 0.276 191 I C -2.063 173.791 176.117 -0.438 0.000 1.057 191 I CA -1.587 59.523 61.300 -0.318 0.000 1.163 191 I CB 0.549 38.475 38.000 -0.124 0.000 1.288 191 I HN 0.437 nan 8.210 nan 0.000 0.479 192 P HA 0.335 nan 4.420 nan 0.000 0.279 192 P C -0.592 176.600 177.300 -0.181 0.000 1.276 192 P CA -0.733 62.101 63.100 -0.444 0.000 0.801 192 P CB 1.229 32.603 31.700 -0.543 0.000 1.127 193 K N -0.063 120.279 120.400 -0.097 0.000 2.355 193 K HA 0.389 4.709 4.320 -0.000 0.000 0.270 193 K C 0.213 176.791 176.600 -0.037 0.000 1.003 193 K CA -0.344 55.913 56.287 -0.050 0.000 0.957 193 K CB 0.136 32.623 32.500 -0.022 0.000 0.939 193 K HN 0.587 nan 8.250 nan 0.000 0.482 194 A N 2.655 125.456 122.820 -0.032 0.000 2.584 194 A HA 0.131 4.451 4.320 -0.000 0.000 0.239 194 A C 0.683 178.246 177.584 -0.035 0.000 1.043 194 A CA 0.678 52.698 52.037 -0.029 0.000 0.756 194 A CB -0.236 18.750 19.000 -0.023 0.000 0.963 194 A HN 0.859 nan 8.150 nan 0.000 0.511 195 G N 0.768 109.540 108.800 -0.046 0.000 2.504 195 G HA2 0.570 4.530 3.960 -0.000 0.000 0.257 195 G HA3 0.570 4.530 3.960 -0.000 0.000 0.257 195 G C 0.598 175.461 174.900 -0.063 0.000 1.451 195 G CA -0.083 44.974 45.100 -0.072 0.000 1.059 195 G HN 1.659 nan 8.290 nan 0.000 0.550 196 A N -0.740 122.033 122.820 -0.078 0.000 2.498 196 A HA 0.430 4.750 4.320 -0.000 0.000 0.239 196 A C 0.841 178.402 177.584 -0.039 0.000 1.068 196 A CA -0.079 51.925 52.037 -0.055 0.000 0.766 196 A CB 0.052 19.015 19.000 -0.063 0.000 1.003 196 A HN 0.677 nan 8.150 nan 0.000 0.497 197 R N 1.889 122.381 120.500 -0.014 0.000 2.234 197 R HA 0.500 4.840 4.340 -0.000 0.000 0.324 197 R C -1.589 174.714 176.300 0.005 0.000 1.054 197 R CA -0.128 55.974 56.100 0.004 0.000 0.912 197 R CB 0.467 30.789 30.300 0.037 0.000 1.030 197 R HN 0.438 nan 8.270 nan 0.000 0.455 198 V N 6.640 126.550 119.914 -0.007 0.000 2.569 198 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 198 V C -0.324 175.762 176.094 -0.013 0.000 1.044 198 V CA -0.834 61.460 62.300 -0.010 0.000 0.874 198 V CB 1.748 33.561 31.823 -0.017 0.000 1.002 198 V HN 0.809 nan 8.190 nan 0.000 0.424 199 M N 1.509 121.098 119.600 -0.017 0.000 2.821 199 M HA 0.559 5.039 4.480 -0.000 0.000 0.304 199 M C 0.317 176.600 176.300 -0.028 0.000 1.233 199 M CA -0.647 54.639 55.300 -0.023 0.000 0.851 199 M CB 1.872 34.454 32.600 -0.030 0.000 1.723 199 M HN 0.488 nan 8.290 nan 0.000 0.493 200 S N 1.070 116.752 115.700 -0.029 0.000 2.562 200 S HA 0.233 4.703 4.470 -0.000 0.000 0.281 200 S C 1.522 176.100 174.600 -0.037 0.000 1.333 200 S CA -0.401 57.781 58.200 -0.030 0.000 1.052 200 S CB 0.318 63.502 63.200 -0.027 0.000 0.884 200 S HN 0.536 nan 8.310 nan 0.000 0.506 201 L N 1.800 123.002 121.223 -0.036 0.000 2.217 201 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 201 L C 2.099 178.942 176.870 -0.045 0.000 1.107 201 L CA 0.928 55.743 54.840 -0.042 0.000 0.783 201 L CB -0.241 41.795 42.059 -0.038 0.000 0.919 201 L HN 0.592 nan 8.230 nan 0.000 0.442 202 Q N -1.234 118.543 119.800 -0.038 0.000 2.352 202 Q HA 0.084 4.424 4.340 -0.000 0.000 0.212 202 Q C -0.176 175.802 176.000 -0.037 0.000 0.888 202 Q CA 0.392 56.173 55.803 -0.037 0.000 0.934 202 Q CB 0.825 29.545 28.738 -0.030 0.000 1.093 202 Q HN 0.218 nan 8.270 nan 0.000 0.523 203 D N 0.479 120.856 120.400 -0.038 0.000 2.517 203 D HA 0.140 4.780 4.640 -0.000 0.000 0.263 203 D C -2.155 174.120 176.300 -0.041 0.000 1.233 203 D CA -1.671 52.307 54.000 -0.037 0.000 0.849 203 D CB 1.179 41.961 40.800 -0.029 0.000 1.261 203 D HN -0.137 nan 8.370 nan 0.000 0.516 204 P HA -0.035 nan 4.420 nan 0.000 0.242 204 P C 1.048 178.317 177.300 -0.052 0.000 1.197 204 P CA 0.585 63.651 63.100 -0.056 0.000 0.765 204 P CB -0.166 31.488 31.700 -0.077 0.000 0.936 205 T N -3.781 110.746 114.554 -0.045 0.000 3.100 205 T HA 0.054 4.403 4.350 -0.000 0.000 0.253 205 T C 0.695 175.378 174.700 -0.028 0.000 1.118 205 T CA 0.069 62.146 62.100 -0.038 0.000 1.058 205 T CB -0.094 68.753 68.868 -0.035 0.000 0.953 205 T HN 0.117 nan 8.240 nan 0.000 0.515 206 K N 0.846 121.230 120.400 -0.026 0.000 2.259 206 K HA 0.527 4.847 4.320 -0.000 0.000 0.252 206 K C -0.686 175.903 176.600 -0.019 0.000 0.936 206 K CA -0.864 55.411 56.287 -0.020 0.000 0.810 206 K CB 1.418 33.907 32.500 -0.018 0.000 1.143 206 K HN -0.130 nan 8.250 nan 0.000 0.427 207 K N 2.430 122.822 120.400 -0.013 0.000 2.230 207 K HA 0.107 4.427 4.320 -0.000 0.000 0.253 207 K C 0.091 176.683 176.600 -0.013 0.000 1.008 207 K CA 0.284 56.563 56.287 -0.012 0.000 0.910 207 K CB 0.430 32.925 32.500 -0.007 0.000 0.994 207 K HN 0.555 nan 8.250 nan 0.000 0.495 208 M N 1.190 120.781 119.600 -0.015 0.000 2.245 208 M HA 0.023 4.503 4.480 -0.000 0.000 0.344 208 M C 0.003 176.297 176.300 -0.011 0.000 1.170 208 M CA 0.429 55.720 55.300 -0.015 0.000 1.135 208 M CB 1.020 33.609 32.600 -0.018 0.000 1.574 208 M HN 0.485 nan 8.290 nan 0.000 0.452 209 S N 2.044 117.738 115.700 -0.010 0.000 2.532 209 S HA 0.332 4.802 4.470 -0.000 0.000 0.299 209 S C 0.581 175.176 174.600 -0.008 0.000 1.105 209 S CA -1.004 57.193 58.200 -0.006 0.000 1.018 209 S CB 1.286 64.485 63.200 -0.002 0.000 1.021 209 S HN 0.804 nan 8.310 nan 0.000 0.483 210 K N 2.058 122.455 120.400 -0.006 0.000 2.283 210 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 210 K C 1.099 177.695 176.600 -0.007 0.000 1.048 210 K CA 1.601 57.883 56.287 -0.009 0.000 0.948 210 K CB -0.309 32.187 32.500 -0.006 0.000 0.742 210 K HN 0.531 nan 8.250 nan 0.000 0.458 211 S N 0.459 116.158 115.700 -0.002 0.000 2.573 211 S HA 0.056 4.526 4.470 -0.000 0.000 0.244 211 S C -0.195 174.401 174.600 -0.007 0.000 0.984 211 S CA -0.799 57.399 58.200 -0.002 0.000 1.001 211 S CB -0.125 63.078 63.200 0.004 0.000 0.788 211 S HN 0.183 nan 8.310 nan 0.000 0.456 212 D N 2.167 122.561 120.400 -0.009 0.000 2.424 212 D HA 0.084 4.723 4.640 -0.000 0.000 0.244 212 D C 0.325 176.617 176.300 -0.014 0.000 1.134 212 D CA 0.078 54.070 54.000 -0.012 0.000 0.881 212 D CB 0.965 41.757 40.800 -0.014 0.000 1.191 212 D HN 0.091 nan 8.370 nan 0.000 0.445 213 D N 1.535 121.926 120.400 -0.014 0.000 2.219 213 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 213 D C 0.513 176.804 176.300 -0.015 0.000 0.970 213 D CA 0.706 54.697 54.000 -0.015 0.000 0.851 213 D CB 0.041 40.832 40.800 -0.015 0.000 0.943 213 D HN 0.313 nan 8.370 nan 0.000 0.488 214 N N 1.425 120.115 118.700 -0.016 0.000 2.521 214 N HA 0.006 4.746 4.740 -0.000 0.000 0.236 214 N C 0.782 176.281 175.510 -0.018 0.000 1.067 214 N CA -0.208 52.832 53.050 -0.017 0.000 0.939 214 N CB 0.408 38.885 38.487 -0.018 0.000 1.201 214 N HN -0.201 nan 8.380 nan 0.000 0.511 215 R N 2.058 122.547 120.500 -0.018 0.000 2.189 215 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 215 R C 0.714 177.002 176.300 -0.021 0.000 1.092 215 R CA 0.449 56.538 56.100 -0.019 0.000 0.989 215 R CB -0.350 29.939 30.300 -0.018 0.000 0.876 215 R HN 0.545 nan 8.270 nan 0.000 0.457 216 N N 0.891 119.578 118.700 -0.020 0.000 2.550 216 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 216 N C 0.931 176.426 175.510 -0.024 0.000 1.110 216 N CA 0.516 53.553 53.050 -0.022 0.000 0.912 216 N CB -0.182 38.292 38.487 -0.021 0.000 0.968 216 N HN 0.454 nan 8.380 nan 0.000 0.448 217 N N -0.428 118.258 118.700 -0.024 0.000 2.354 217 N HA -0.007 4.732 4.740 -0.000 0.000 0.179 217 N C -0.269 175.226 175.510 -0.025 0.000 1.021 217 N CA 0.307 53.342 53.050 -0.025 0.000 0.887 217 N CB 0.604 39.077 38.487 -0.023 0.000 0.974 217 N HN -0.094 nan 8.380 nan 0.000 0.437 218 V N 1.513 121.412 119.914 -0.024 0.000 2.604 218 V HA 0.425 4.545 4.120 -0.000 0.000 0.305 218 V C -0.506 175.571 176.094 -0.028 0.000 1.043 218 V CA -0.679 61.606 62.300 -0.025 0.000 0.888 218 V CB 2.296 34.105 31.823 -0.024 0.000 0.995 218 V HN 0.012 nan 8.190 nan 0.000 0.429 219 I N 3.451 124.003 120.570 -0.030 0.000 2.406 219 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 219 I C -0.034 176.056 176.117 -0.045 0.000 0.999 219 I CA -0.374 60.904 61.300 -0.035 0.000 1.124 219 I CB 1.843 39.825 38.000 -0.031 0.000 1.289 219 I HN 0.635 nan 8.210 nan 0.000 0.441 220 E N 5.064 125.229 120.200 -0.058 0.000 2.222 220 E HA 0.383 4.732 4.350 -0.000 0.000 0.267 220 E C 0.538 177.072 176.600 -0.111 0.000 0.963 220 E CA -0.775 55.578 56.400 -0.079 0.000 0.837 220 E CB 2.363 32.017 29.700 -0.076 0.000 1.183 220 E HN 0.542 nan 8.360 nan 0.000 0.403 221 L N 0.984 122.114 121.223 -0.154 0.000 2.083 221 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 221 L C 1.740 178.477 176.870 -0.222 0.000 1.083 221 L CA 1.191 55.901 54.840 -0.216 0.000 0.752 221 L CB -0.265 41.606 42.059 -0.313 0.000 0.899 221 L HN 0.480 nan 8.230 nan 0.000 0.433 222 L N -0.706 120.378 121.223 -0.231 0.000 2.653 222 L HA 0.131 4.471 4.340 -0.000 0.000 0.231 222 L C 0.893 177.672 176.870 -0.152 0.000 1.153 222 L CA -0.242 54.447 54.840 -0.251 0.000 0.933 222 L CB -0.137 41.691 42.059 -0.386 0.000 1.175 222 L HN 0.181 nan 8.230 nan 0.000 0.473 223 E N 1.599 121.730 120.200 -0.116 0.000 2.384 223 E HA -0.084 4.266 4.350 -0.000 0.000 0.266 223 E C -0.093 176.470 176.600 -0.061 0.000 1.012 223 E CA -0.446 55.908 56.400 -0.077 0.000 0.901 223 E CB 0.636 30.298 29.700 -0.064 0.000 0.967 223 E HN 0.004 nan 8.360 nan 0.000 0.435 224 D N 5.215 125.588 120.400 -0.044 0.000 2.581 224 D HA -0.064 4.576 4.640 -0.000 0.000 0.238 224 D C -1.751 174.532 176.300 -0.029 0.000 1.145 224 D CA -1.382 52.599 54.000 -0.031 0.000 0.866 224 D CB 1.059 41.846 40.800 -0.022 0.000 1.151 224 D HN 0.275 nan 8.370 nan 0.000 0.500 225 P HA -0.152 nan 4.420 nan 0.000 0.217 225 P C 1.044 178.334 177.300 -0.016 0.000 1.148 225 P CA 1.485 64.572 63.100 -0.022 0.000 0.828 225 P CB 0.222 31.912 31.700 -0.016 0.000 0.783 226 K N -0.682 119.710 120.400 -0.013 0.000 2.097 226 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 226 K C 2.359 178.952 176.600 -0.012 0.000 1.049 226 K CA 1.676 57.957 56.287 -0.010 0.000 0.933 226 K CB -0.645 31.850 32.500 -0.008 0.000 0.717 226 K HN 0.095 nan 8.250 nan 0.000 0.442 227 S N 0.643 116.333 115.700 -0.016 0.000 2.368 227 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 227 S C 2.050 176.639 174.600 -0.019 0.000 1.029 227 S CA 0.952 59.142 58.200 -0.017 0.000 0.988 227 S CB -0.173 63.015 63.200 -0.020 0.000 0.838 227 S HN 0.065 nan 8.310 nan 0.000 0.462 228 V N 1.595 121.496 119.914 -0.022 0.000 2.332 228 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 228 V C 2.555 178.639 176.094 -0.017 0.000 1.055 228 V CA 1.832 64.119 62.300 -0.022 0.000 1.038 228 V CB -0.767 31.041 31.823 -0.026 0.000 0.651 228 V HN 0.444 nan 8.190 nan 0.000 0.450 229 V N -0.404 119.503 119.914 -0.012 0.000 2.307 229 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 229 V C 2.455 178.543 176.094 -0.009 0.000 1.045 229 V CA 2.058 64.353 62.300 -0.008 0.000 1.024 229 V CB -0.655 31.166 31.823 -0.003 0.000 0.651 229 V HN 0.533 nan 8.190 nan 0.000 0.449 230 K N -0.004 120.389 120.400 -0.011 0.000 2.044 230 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 230 K C 2.239 178.830 176.600 -0.015 0.000 1.049 230 K CA 1.709 57.989 56.287 -0.012 0.000 0.927 230 K CB -0.257 32.236 32.500 -0.012 0.000 0.713 230 K HN 0.419 nan 8.250 nan 0.000 0.443 231 K N 0.576 120.965 120.400 -0.018 0.000 2.057 231 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 231 K C 2.127 178.713 176.600 -0.023 0.000 1.049 231 K CA 1.327 57.602 56.287 -0.021 0.000 0.931 231 K CB -0.146 32.341 32.500 -0.023 0.000 0.714 231 K HN 0.124 nan 8.250 nan 0.000 0.440 232 I N 1.162 121.720 120.570 -0.021 0.000 2.286 232 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 232 I C 2.009 178.111 176.117 -0.025 0.000 1.104 232 I CA 1.208 62.494 61.300 -0.024 0.000 1.397 232 I CB -0.097 37.892 38.000 -0.019 0.000 1.072 232 I HN 0.074 nan 8.210 nan 0.000 0.417 233 K N 0.882 121.271 120.400 -0.018 0.000 2.280 233 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 233 K C 1.651 178.240 176.600 -0.019 0.000 1.047 233 K CA 1.013 57.290 56.287 -0.016 0.000 0.942 233 K CB -0.094 32.400 32.500 -0.011 0.000 0.739 233 K HN 0.444 nan 8.250 nan 0.000 0.457 234 R N -0.196 120.291 120.500 -0.021 0.000 2.468 234 R HA 0.332 4.672 4.340 -0.000 0.000 0.280 234 R C 0.024 176.306 176.300 -0.030 0.000 0.963 234 R CA -0.212 55.874 56.100 -0.022 0.000 1.083 234 R CB 0.414 30.703 30.300 -0.019 0.000 1.200 234 R HN -0.121 nan 8.270 nan 0.000 0.541 235 A N 1.784 124.581 122.820 -0.040 0.000 2.483 235 A HA 0.103 4.423 4.320 -0.000 0.000 0.238 235 A C 0.231 177.777 177.584 -0.064 0.000 1.070 235 A CA -0.332 51.674 52.037 -0.053 0.000 0.770 235 A CB 0.097 19.059 19.000 -0.063 0.000 1.008 235 A HN 0.545 nan 8.150 nan 0.000 0.497 236 M N 2.733 122.293 119.600 -0.067 0.000 2.252 236 M HA 0.254 4.734 4.480 -0.000 0.000 0.348 236 M C 0.455 176.685 176.300 -0.116 0.000 1.334 236 M CA 0.881 56.137 55.300 -0.073 0.000 1.071 236 M CB 0.075 32.636 32.600 -0.065 0.000 1.763 236 M HN 0.935 nan 8.290 nan 0.000 0.452 237 T N 0.476 114.958 114.554 -0.119 0.000 2.864 237 T HA 0.637 4.987 4.350 -0.000 0.000 0.289 237 T C -0.870 173.768 174.700 -0.103 0.000 1.082 237 T CA -1.065 60.908 62.100 -0.212 0.000 1.009 237 T CB 1.243 69.886 68.868 -0.376 0.000 1.234 237 T HN 0.690 nan 8.240 nan 0.000 0.526 238 D N -0.271 120.066 120.400 -0.105 0.000 2.451 238 D HA 0.444 5.084 4.640 -0.000 0.000 0.259 238 D C 0.260 176.649 176.300 0.149 0.000 1.201 238 D CA -0.863 53.149 54.000 0.020 0.000 1.028 238 D CB 0.460 41.266 40.800 0.011 0.000 1.095 238 D HN 0.378 nan 8.370 nan 0.000 0.539 239 S N -1.015 114.745 115.700 0.100 0.000 2.573 239 S HA 0.128 4.598 4.470 -0.000 0.000 0.244 239 S C -0.750 173.895 174.600 0.074 0.000 0.984 239 S CA -0.521 57.731 58.200 0.086 0.000 1.001 239 S CB -0.503 62.721 63.200 0.041 0.000 0.788 239 S HN 0.362 nan 8.310 nan 0.000 0.456 240 D N 3.703 124.173 120.400 0.116 0.000 2.488 240 D HA 0.360 5.000 4.640 -0.000 0.000 0.238 240 D C 0.390 176.696 176.300 0.009 0.000 1.138 240 D CA 0.664 54.708 54.000 0.073 0.000 0.873 240 D CB 0.378 41.248 40.800 0.117 0.000 1.183 240 D HN 0.477 nan 8.370 nan 0.000 0.458 241 E N 2.141 122.339 120.200 -0.004 0.000 2.216 241 E HA 0.483 4.832 4.350 -0.000 0.000 0.260 241 E C -2.206 174.382 176.600 -0.019 0.000 0.880 241 E CA -1.450 54.933 56.400 -0.028 0.000 0.765 241 E CB 0.494 30.182 29.700 -0.019 0.000 1.174 241 E HN 0.333 nan 8.360 nan 0.000 0.417 242 P HA 0.594 nan 4.420 nan 0.000 0.274 242 P C 0.070 177.308 177.300 -0.103 0.000 1.256 242 P CA -0.268 62.795 63.100 -0.063 0.000 0.795 242 P CB 1.020 32.693 31.700 -0.046 0.000 1.038 243 A N 1.070 123.754 122.820 -0.226 0.000 2.524 243 A HA 0.278 4.598 4.320 -0.000 0.000 0.250 243 A C -0.282 177.180 177.584 -0.202 0.000 1.078 243 A CA -0.030 51.712 52.037 -0.492 0.000 0.761 243 A CB -0.723 17.729 19.000 -0.913 0.000 1.012 243 A HN 0.521 nan 8.150 nan 0.000 0.500 244 L N 4.110 125.353 121.223 0.032 0.000 2.372 244 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 244 L C -0.630 176.412 176.870 0.286 0.000 0.989 244 L CA -0.168 54.757 54.840 0.141 0.000 0.841 244 L CB 1.285 43.407 42.059 0.105 0.000 1.225 244 L HN 0.607 nan 8.230 nan 0.000 0.414 245 I N 5.959 126.676 120.570 0.245 0.000 2.243 245 I HA 0.315 4.485 4.170 -0.000 0.000 0.297 245 I C 0.174 176.377 176.117 0.144 0.000 1.161 245 I CA 0.127 61.549 61.300 0.204 0.000 1.298 245 I CB -0.424 37.679 38.000 0.170 0.000 1.475 245 I HN 0.489 nan 8.210 nan 0.000 0.561 246 R N 3.936 124.505 120.500 0.116 0.000 2.698 246 R HA 0.334 4.674 4.340 -0.000 0.000 0.275 246 R C -1.411 174.957 176.300 0.113 0.000 1.001 246 R CA -1.079 55.092 56.100 0.118 0.000 0.896 246 R CB 2.769 33.128 30.300 0.099 0.000 1.218 246 R HN 0.257 nan 8.270 nan 0.000 0.462 247 Y N 1.781 122.087 120.300 0.011 0.000 2.336 247 Y HA 0.180 4.730 4.550 -0.000 0.000 0.335 247 Y C -0.607 175.291 175.900 -0.004 0.000 1.046 247 Y CA 0.447 58.544 58.100 -0.005 0.000 1.198 247 Y CB 0.734 39.194 38.460 -0.000 0.000 1.182 247 Y HN 0.455 nan 8.280 nan 0.000 0.502 248 D N 4.705 124.919 120.400 -0.311 0.000 2.300 248 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 248 D C -0.187 175.920 176.300 -0.322 0.000 1.326 248 D CA -0.256 53.620 54.000 -0.207 0.000 0.942 248 D CB 0.959 41.713 40.800 -0.076 0.000 1.495 248 D HN 0.412 nan 8.370 nan 0.000 0.545 249 V N 3.317 123.013 119.914 -0.364 0.000 2.407 249 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 249 V C 2.303 178.300 176.094 -0.162 0.000 1.055 249 V CA 1.765 63.889 62.300 -0.293 0.000 1.049 249 V CB -0.160 31.543 31.823 -0.201 0.000 0.662 249 V HN 0.614 nan 8.190 nan 0.000 0.455 250 E N 0.145 120.280 120.200 -0.109 0.000 2.031 250 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 250 E C 2.157 178.715 176.600 -0.070 0.000 0.994 250 E CA 1.436 57.794 56.400 -0.070 0.000 0.800 250 E CB 0.051 29.725 29.700 -0.043 0.000 0.752 250 E HN 0.560 nan 8.360 nan 0.000 0.447 251 K N -0.485 119.871 120.400 -0.073 0.000 2.334 251 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 251 K C 0.582 177.139 176.600 -0.072 0.000 1.045 251 K CA 0.323 56.576 56.287 -0.057 0.000 1.004 251 K CB 0.545 33.024 32.500 -0.035 0.000 0.837 251 K HN -0.148 nan 8.250 nan 0.000 0.510 252 K N 0.142 120.474 120.400 -0.112 0.000 3.239 252 K HA 0.294 4.614 4.320 -0.000 0.000 0.204 252 K C 0.270 176.754 176.600 -0.193 0.000 1.126 252 K CA -0.192 56.014 56.287 -0.136 0.000 0.948 252 K CB 1.432 33.861 32.500 -0.119 0.000 0.818 252 K HN -0.008 nan 8.250 nan 0.000 0.480 253 A N 0.712 123.431 122.820 -0.169 0.000 1.940 253 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 253 A C 2.067 179.544 177.584 -0.178 0.000 1.176 253 A CA 2.238 54.167 52.037 -0.180 0.000 0.631 253 A CB -0.671 18.253 19.000 -0.127 0.000 0.814 253 A HN 0.552 nan 8.150 nan 0.000 0.446 254 G N -0.794 107.905 108.800 -0.168 0.000 2.404 254 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.215 254 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.215 254 G C 1.510 176.283 174.900 -0.212 0.000 1.174 254 G CA 1.163 46.160 45.100 -0.171 0.000 0.780 254 G HN 0.318 nan 8.290 nan 0.000 0.537 255 V N 1.070 120.818 119.914 -0.277 0.000 2.427 255 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 255 V C 3.125 179.105 176.094 -0.190 0.000 1.051 255 V CA 2.148 64.267 62.300 -0.303 0.000 1.048 255 V CB -0.330 31.263 31.823 -0.383 0.000 0.666 255 V HN 0.349 nan 8.190 nan 0.000 0.456 256 S N 0.430 115.995 115.700 -0.224 0.000 2.368 256 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 256 S C 1.920 176.479 174.600 -0.068 0.000 1.030 256 S CA 1.808 59.843 58.200 -0.274 0.000 0.999 256 S CB -0.495 62.261 63.200 -0.739 0.000 0.844 256 S HN 0.695 nan 8.310 nan 0.000 0.459 257 N N 1.421 120.059 118.700 -0.102 0.000 2.188 257 N HA 0.028 4.767 4.740 -0.000 0.000 0.184 257 N C 1.524 177.018 175.510 -0.026 0.000 1.018 257 N CA 0.978 54.003 53.050 -0.042 0.000 0.858 257 N CB -0.407 38.039 38.487 -0.068 0.000 0.989 257 N HN 0.323 nan 8.380 nan 0.000 0.426 258 L N -0.029 121.154 121.223 -0.067 0.000 2.046 258 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 258 L C 2.232 179.077 176.870 -0.041 0.000 1.077 258 L CA 0.843 55.639 54.840 -0.072 0.000 0.747 258 L CB -0.422 41.559 42.059 -0.130 0.000 0.896 258 L HN 0.240 nan 8.230 nan 0.000 0.432 259 L N -0.774 120.444 121.223 -0.008 0.000 2.056 259 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 259 L C 2.277 179.193 176.870 0.076 0.000 1.078 259 L CA 1.057 55.927 54.840 0.050 0.000 0.749 259 L CB -0.558 41.587 42.059 0.143 0.000 0.901 259 L HN 0.271 nan 8.230 nan 0.000 0.433 260 D N 0.206 120.678 120.400 0.120 0.000 2.117 260 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 260 D C 2.276 178.597 176.300 0.035 0.000 0.987 260 D CA 1.287 55.340 54.000 0.089 0.000 0.829 260 D CB 0.016 40.897 40.800 0.134 0.000 0.961 260 D HN 0.300 nan 8.370 nan 0.000 0.460 261 I N 0.376 120.960 120.570 0.024 0.000 2.179 261 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 261 I C 2.387 178.514 176.117 0.017 0.000 1.088 261 I CA 0.457 61.763 61.300 0.010 0.000 1.357 261 I CB -0.135 37.865 38.000 -0.000 0.000 1.051 261 I HN 0.010 nan 8.210 nan 0.000 0.409 262 L N 0.313 121.551 121.223 0.025 0.000 2.042 262 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 262 L C 2.686 179.583 176.870 0.045 0.000 1.076 262 L CA 2.041 56.909 54.840 0.047 0.000 0.749 262 L CB -0.772 41.334 42.059 0.078 0.000 0.893 262 L HN 0.202 nan 8.230 nan 0.000 0.432 263 S N -0.732 114.989 115.700 0.036 0.000 2.383 263 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 263 S C 2.054 176.653 174.600 -0.000 0.000 1.030 263 S CA 1.319 59.528 58.200 0.015 0.000 1.002 263 S CB -0.826 62.370 63.200 -0.007 0.000 0.829 263 S HN 0.657 nan 8.310 nan 0.000 0.467 264 G N 0.345 109.143 108.800 -0.004 0.000 2.422 264 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 264 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 264 G C 1.421 176.312 174.900 -0.015 0.000 1.140 264 G CA 1.061 46.148 45.100 -0.021 0.000 0.775 264 G HN 0.493 nan 8.290 nan 0.000 0.545 265 V N 1.236 121.154 119.914 0.007 0.000 2.346 265 V HA -0.089 4.031 4.120 -0.000 0.000 0.244 265 V C 3.147 179.252 176.094 0.018 0.000 1.037 265 V CA 2.293 64.604 62.300 0.019 0.000 1.029 265 V CB -0.602 31.241 31.823 0.033 0.000 0.663 265 V HN 0.601 nan 8.190 nan 0.000 0.454 266 T N -2.631 111.936 114.554 0.022 0.000 3.065 266 T HA 0.256 4.606 4.350 -0.000 0.000 0.252 266 T C 1.644 176.350 174.700 0.009 0.000 1.099 266 T CA 1.054 63.166 62.100 0.020 0.000 1.063 266 T CB 0.536 69.423 68.868 0.031 0.000 0.948 266 T HN 0.972 nan 8.240 nan 0.000 0.506 267 G N 1.147 109.948 108.800 0.002 0.000 2.184 267 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 267 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 267 G C -0.079 174.818 174.900 -0.006 0.000 0.975 267 G CA 0.288 45.385 45.100 -0.006 0.000 0.642 267 G HN 0.698 nan 8.290 nan 0.000 0.536 268 Q N 0.988 120.790 119.800 0.003 0.000 2.352 268 Q HA 0.482 4.821 4.340 -0.000 0.000 0.260 268 Q C 1.059 177.054 176.000 -0.007 0.000 0.976 268 Q CA 0.361 56.165 55.803 0.003 0.000 0.881 268 Q CB 0.971 29.720 28.738 0.018 0.000 1.235 268 Q HN 0.667 nan 8.270 nan 0.000 0.419 269 S N 1.986 117.676 115.700 -0.017 0.000 2.593 269 S HA 0.102 4.572 4.470 -0.000 0.000 0.269 269 S C 1.242 175.817 174.600 -0.043 0.000 1.334 269 S CA -0.734 57.443 58.200 -0.039 0.000 1.015 269 S CB 0.539 63.716 63.200 -0.038 0.000 0.912 269 S HN 0.561 nan 8.310 nan 0.000 0.541 270 I N 1.921 122.431 120.570 -0.100 0.000 2.163 270 I HA -0.047 4.123 4.170 -0.000 0.000 0.243 270 I C -0.587 175.504 176.117 -0.043 0.000 1.085 270 I CA 0.842 62.068 61.300 -0.125 0.000 1.347 270 I CB -3.006 34.780 38.000 -0.356 0.000 1.044 270 I HN 0.548 nan 8.210 nan 0.000 0.408 271 P HA -0.160 nan 4.420 nan 0.000 0.215 271 P C 1.590 178.898 177.300 0.013 0.000 1.153 271 P CA 1.450 64.546 63.100 -0.006 0.000 0.853 271 P CB -0.005 31.685 31.700 -0.017 0.000 0.788 272 E N -0.625 119.578 120.200 0.005 0.000 2.051 272 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 272 E C 2.015 178.634 176.600 0.032 0.000 0.991 272 E CA 0.969 57.374 56.400 0.008 0.000 0.799 272 E CB -0.667 29.031 29.700 -0.003 0.000 0.748 272 E HN 0.218 nan 8.360 nan 0.000 0.449 273 L N 0.813 122.081 121.223 0.074 0.000 2.083 273 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 273 L C 2.299 179.327 176.870 0.265 0.000 1.083 273 L CA 1.189 56.142 54.840 0.188 0.000 0.752 273 L CB -0.340 41.857 42.059 0.230 0.000 0.899 273 L HN 0.146 nan 8.230 nan 0.000 0.433 274 E N 0.140 120.443 120.200 0.172 0.000 2.077 274 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 274 E C 2.312 178.991 176.600 0.132 0.000 0.989 274 E CA 1.129 57.632 56.400 0.172 0.000 0.800 274 E CB -0.153 29.618 29.700 0.117 0.000 0.746 274 E HN 0.498 nan 8.360 nan 0.000 0.452 275 A N 1.255 124.117 122.820 0.070 0.000 1.877 275 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 275 A C 2.140 179.718 177.584 -0.010 0.000 1.186 275 A CA 1.654 53.708 52.037 0.028 0.000 0.620 275 A CB -0.568 18.434 19.000 0.004 0.000 0.822 275 A HN 0.231 nan 8.150 nan 0.000 0.443 276 Q N -1.737 118.028 119.800 -0.059 0.000 2.181 276 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 276 Q C 0.604 176.393 176.000 -0.351 0.000 0.980 276 Q CA 1.481 57.142 55.803 -0.236 0.000 0.862 276 Q CB -0.121 28.405 28.738 -0.352 0.000 0.905 276 Q HN 0.633 nan 8.270 nan 0.000 0.429 277 F N 0.507 120.469 119.950 0.019 0.000 2.645 277 F HA 0.191 4.718 4.527 -0.000 0.000 0.300 277 F C 0.192 176.011 175.800 0.031 0.000 1.115 277 F CA -0.127 57.891 58.000 0.030 0.000 1.355 277 F CB 0.391 39.428 39.000 0.063 0.000 1.026 277 F HN -0.223 nan 8.300 nan 0.000 0.536 278 T N 0.293 114.918 114.554 0.118 0.000 2.908 278 T HA 0.317 4.667 4.350 -0.000 0.000 0.301 278 T C 1.312 176.052 174.700 0.068 0.000 1.019 278 T CA 0.928 63.079 62.100 0.085 0.000 1.152 278 T CB 0.534 69.427 68.868 0.041 0.000 0.966 278 T HN 0.619 nan 8.240 nan 0.000 0.540 279 G N 2.496 111.337 108.800 0.069 0.000 2.162 279 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 279 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 279 G C 0.107 175.047 174.900 0.067 0.000 0.976 279 G CA -0.081 45.047 45.100 0.048 0.000 0.655 279 G HN 0.681 nan 8.290 nan 0.000 0.533 280 Q N -0.921 118.954 119.800 0.125 0.000 2.193 280 Q HA 0.722 5.062 4.340 -0.000 0.000 0.246 280 Q C 0.304 176.437 176.000 0.222 0.000 0.959 280 Q CA -0.720 55.204 55.803 0.200 0.000 0.904 280 Q CB 1.280 30.197 28.738 0.297 0.000 1.238 280 Q HN 0.326 nan 8.270 nan 0.000 0.469 281 M N 0.263 120.086 119.600 0.373 0.000 2.291 281 M HA 0.097 4.577 4.480 -0.000 0.000 0.324 281 M C 0.320 176.706 176.300 0.144 0.000 1.148 281 M CA 0.081 55.447 55.300 0.110 0.000 1.104 281 M CB 0.453 33.047 32.600 -0.011 0.000 1.483 281 M HN 0.485 nan 8.290 nan 0.000 0.467 282 Y N 0.711 121.007 120.300 -0.006 0.000 2.274 282 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 282 Y C 2.055 177.913 175.900 -0.071 0.000 1.145 282 Y CA 1.362 59.432 58.100 -0.049 0.000 1.203 282 Y CB -1.670 36.759 38.460 -0.052 0.000 0.984 282 Y HN 0.859 nan 8.280 nan 0.000 0.533 283 G N -0.977 107.845 108.800 0.035 0.000 2.440 283 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 283 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 283 G C 1.307 176.173 174.900 -0.056 0.000 1.154 283 G CA 1.276 46.335 45.100 -0.069 0.000 0.767 283 G HN 0.493 nan 8.290 nan 0.000 0.552 284 H N -0.737 118.384 119.070 0.085 0.000 2.357 284 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 284 H C 2.353 177.749 175.328 0.114 0.000 1.082 284 H CA 1.027 57.154 56.048 0.132 0.000 1.342 284 H CB -0.060 29.821 29.762 0.197 0.000 1.389 284 H HN 0.296 nan 8.280 nan 0.000 0.511 285 L N 1.475 122.736 121.223 0.062 0.000 2.017 285 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 285 L C 1.715 178.514 176.870 -0.118 0.000 1.073 285 L CA 1.792 56.449 54.840 -0.305 0.000 0.745 285 L CB -0.316 41.486 42.059 -0.428 0.000 0.894 285 L HN 0.043 nan 8.230 nan 0.000 0.432 286 K N -0.554 119.818 120.400 -0.046 0.000 2.057 286 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 286 K C 2.034 178.641 176.600 0.012 0.000 1.049 286 K CA 1.192 57.462 56.287 -0.028 0.000 0.931 286 K CB -0.767 31.719 32.500 -0.023 0.000 0.714 286 K HN 0.552 nan 8.250 nan 0.000 0.440 287 G N 1.261 110.088 108.800 0.046 0.000 2.418 287 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 287 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 287 G C 1.639 176.596 174.900 0.095 0.000 1.158 287 G CA 0.995 46.138 45.100 0.071 0.000 0.771 287 G HN 0.359 nan 8.290 nan 0.000 0.545 288 A N 0.113 123.020 122.820 0.144 0.000 1.877 288 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 288 A C 2.616 180.267 177.584 0.111 0.000 1.186 288 A CA 1.898 54.043 52.037 0.181 0.000 0.620 288 A CB -0.669 18.559 19.000 0.379 0.000 0.822 288 A HN 0.268 nan 8.150 nan 0.000 0.443 289 V N -0.099 119.852 119.914 0.061 0.000 2.343 289 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 289 V C 3.048 179.158 176.094 0.027 0.000 1.051 289 V CA 1.915 64.233 62.300 0.030 0.000 1.036 289 V CB -1.299 30.518 31.823 -0.010 0.000 0.654 289 V HN 0.615 nan 8.190 nan 0.000 0.451 290 A N -0.049 122.785 122.820 0.023 0.000 1.902 290 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 290 A C 2.015 179.613 177.584 0.023 0.000 1.181 290 A CA 2.034 54.081 52.037 0.017 0.000 0.623 290 A CB -0.650 18.358 19.000 0.013 0.000 0.818 290 A HN 0.530 nan 8.150 nan 0.000 0.443 291 D N 0.105 120.527 120.400 0.037 0.000 2.104 291 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 291 D C 2.258 178.578 176.300 0.034 0.000 0.994 291 D CA 1.707 55.729 54.000 0.037 0.000 0.830 291 D CB -0.487 40.343 40.800 0.050 0.000 0.959 291 D HN 0.421 nan 8.370 nan 0.000 0.452 292 A N 0.478 123.324 122.820 0.043 0.000 1.898 292 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 292 A C 2.545 180.147 177.584 0.030 0.000 1.181 292 A CA 1.146 53.207 52.037 0.040 0.000 0.620 292 A CB -0.650 18.381 19.000 0.052 0.000 0.819 292 A HN 0.147 nan 8.150 nan 0.000 0.442 293 V N -0.704 119.225 119.914 0.024 0.000 2.323 293 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 293 V C 2.788 178.886 176.094 0.006 0.000 1.041 293 V CA 2.159 64.468 62.300 0.016 0.000 1.025 293 V CB -0.588 31.240 31.823 0.008 0.000 0.656 293 V HN 0.644 nan 8.190 nan 0.000 0.451 294 S N 0.401 116.104 115.700 0.005 0.000 2.370 294 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 294 S C 2.084 176.684 174.600 -0.001 0.000 1.033 294 S CA 1.889 60.088 58.200 -0.002 0.000 1.011 294 S CB -0.652 62.550 63.200 0.002 0.000 0.852 294 S HN 0.646 nan 8.310 nan 0.000 0.457 295 G N 1.336 110.141 108.800 0.008 0.000 2.421 295 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 295 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 295 G C 1.487 176.391 174.900 0.007 0.000 1.171 295 G CA 1.085 46.190 45.100 0.009 0.000 0.775 295 G HN 0.564 nan 8.290 nan 0.000 0.543 296 M N -0.098 119.509 119.600 0.012 0.000 2.086 296 M HA 0.040 4.520 4.480 -0.000 0.000 0.261 296 M C 2.472 178.763 176.300 -0.015 0.000 1.067 296 M CA 1.393 56.702 55.300 0.015 0.000 1.116 296 M CB -0.177 32.447 32.600 0.039 0.000 1.348 296 M HN 0.210 nan 8.290 nan 0.000 0.407 297 L N -0.711 120.495 121.223 -0.029 0.000 2.056 297 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 297 L C 2.459 179.299 176.870 -0.050 0.000 1.078 297 L CA 1.080 55.882 54.840 -0.063 0.000 0.749 297 L CB -0.743 41.277 42.059 -0.065 0.000 0.901 297 L HN 0.315 nan 8.230 nan 0.000 0.433 298 S N -0.416 115.267 115.700 -0.027 0.000 2.370 298 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 298 S C 1.867 176.461 174.600 -0.011 0.000 1.033 298 S CA 1.502 59.691 58.200 -0.017 0.000 1.011 298 S CB -0.209 62.986 63.200 -0.008 0.000 0.852 298 S HN 0.427 nan 8.310 nan 0.000 0.457 299 E N 0.599 120.793 120.200 -0.009 0.000 2.051 299 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 299 E C 2.083 178.682 176.600 -0.001 0.000 0.991 299 E CA 0.869 57.268 56.400 -0.002 0.000 0.799 299 E CB -0.150 29.552 29.700 0.005 0.000 0.748 299 E HN 0.282 nan 8.360 nan 0.000 0.449 300 L N 1.382 122.591 121.223 -0.023 0.000 2.042 300 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 300 L C 2.131 179.007 176.870 0.010 0.000 1.076 300 L CA 1.822 56.640 54.840 -0.036 0.000 0.749 300 L CB -0.427 41.549 42.059 -0.139 0.000 0.893 300 L HN 0.172 nan 8.230 nan 0.000 0.432 301 Q N -1.170 118.627 119.800 -0.005 0.000 2.167 301 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 301 Q C 2.042 178.103 176.000 0.102 0.000 0.970 301 Q CA 1.391 57.219 55.803 0.041 0.000 0.855 301 Q CB -0.061 28.671 28.738 -0.010 0.000 0.911 301 Q HN 0.507 nan 8.270 nan 0.000 0.438 302 E N 1.265 121.494 120.200 0.047 0.000 2.047 302 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 302 E C 1.749 178.357 176.600 0.012 0.000 0.987 302 E CA 1.301 57.716 56.400 0.025 0.000 0.799 302 E CB 0.074 29.774 29.700 0.000 0.000 0.752 302 E HN 0.163 nan 8.360 nan 0.000 0.449 303 R N -0.912 119.603 120.500 0.024 0.000 2.083 303 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 303 R C 2.428 178.788 176.300 0.100 0.000 1.137 303 R CA 1.579 57.683 56.100 0.006 0.000 0.951 303 R CB -0.737 29.614 30.300 0.085 0.000 0.851 303 R HN 0.327 nan 8.270 nan 0.000 0.434 304 Y N 1.756 122.093 120.300 0.062 0.000 2.081 304 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 304 Y C 2.310 178.252 175.900 0.070 0.000 1.163 304 Y CA 1.640 59.799 58.100 0.099 0.000 1.135 304 Y CB -0.170 38.306 38.460 0.027 0.000 0.970 304 Y HN -0.100 nan 8.280 nan 0.000 0.498 305 R N -0.689 119.830 120.500 0.032 0.000 2.096 305 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 305 R C 2.163 178.380 176.300 -0.138 0.000 1.139 305 R CA 2.138 58.189 56.100 -0.081 0.000 0.952 305 R CB -0.816 29.497 30.300 0.022 0.000 0.854 305 R HN 0.361 nan 8.270 nan 0.000 0.436 306 T N 0.210 114.677 114.554 -0.145 0.000 2.720 306 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 306 T C 1.459 176.020 174.700 -0.232 0.000 1.037 306 T CA 1.464 63.434 62.100 -0.216 0.000 1.144 306 T CB -0.316 68.370 68.868 -0.303 0.000 0.864 306 T HN 0.246 nan 8.240 nan 0.000 0.444 307 Y N 0.919 121.145 120.300 -0.123 0.000 2.220 307 Y HA 0.096 4.646 4.550 -0.000 0.000 0.291 307 Y C 2.694 178.480 175.900 -0.190 0.000 1.129 307 Y CA 0.602 58.624 58.100 -0.130 0.000 1.161 307 Y CB -0.349 38.046 38.460 -0.109 0.000 0.997 307 Y HN -0.038 nan 8.280 nan 0.000 0.522 308 R N 1.077 121.462 120.500 -0.190 0.000 2.148 308 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 308 R C 1.328 177.537 176.300 -0.151 0.000 1.103 308 R CA 1.510 57.430 56.100 -0.300 0.000 0.983 308 R CB -0.338 29.535 30.300 -0.712 0.000 0.874 308 R HN 0.387 nan 8.270 nan 0.000 0.451 309 E N -0.345 119.783 120.200 -0.119 0.000 2.489 309 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 309 E C -0.415 176.160 176.600 -0.041 0.000 1.057 309 E CA 0.122 56.481 56.400 -0.069 0.000 0.866 309 E CB 0.240 29.902 29.700 -0.064 0.000 0.916 309 E HN 0.161 nan 8.360 nan 0.000 0.500 310 D N 0.779 121.162 120.400 -0.029 0.000 2.493 310 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 310 D C 0.235 176.539 176.300 0.006 0.000 1.117 310 D CA -0.136 53.859 54.000 -0.007 0.000 0.930 310 D CB 0.653 41.455 40.800 0.004 0.000 1.010 310 D HN -0.080 nan 8.370 nan 0.000 0.514 311 E N 1.487 121.688 120.200 0.000 0.000 2.110 311 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 311 E C 1.967 178.575 176.600 0.012 0.000 0.988 311 E CA 1.323 57.726 56.400 0.005 0.000 0.804 311 E CB -0.079 29.622 29.700 0.003 0.000 0.745 311 E HN 0.464 nan 8.360 nan 0.000 0.458 312 A N 0.950 123.777 122.820 0.012 0.000 1.933 312 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 312 A C 2.144 179.742 177.584 0.023 0.000 1.175 312 A CA 1.200 53.245 52.037 0.014 0.000 0.628 312 A CB -0.554 18.452 19.000 0.011 0.000 0.814 312 A HN 0.261 nan 8.150 nan 0.000 0.444 313 L N -0.106 121.137 121.223 0.033 0.000 2.056 313 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 313 L C 2.226 179.125 176.870 0.047 0.000 1.078 313 L CA 1.601 56.472 54.840 0.052 0.000 0.749 313 L CB -0.666 41.447 42.059 0.089 0.000 0.901 313 L HN 0.399 nan 8.230 nan 0.000 0.433 314 L N -0.943 120.303 121.223 0.039 0.000 2.046 314 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 314 L C 2.728 179.617 176.870 0.033 0.000 1.077 314 L CA 0.995 55.852 54.840 0.028 0.000 0.747 314 L CB -0.808 41.262 42.059 0.019 0.000 0.896 314 L HN 0.340 nan 8.230 nan 0.000 0.432 315 Q N 0.075 119.892 119.800 0.028 0.000 2.061 315 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 315 Q C 1.895 177.909 176.000 0.023 0.000 0.984 315 Q CA 1.621 57.438 55.803 0.023 0.000 0.846 315 Q CB -0.448 28.296 28.738 0.011 0.000 0.902 315 Q HN 0.512 nan 8.270 nan 0.000 0.421 316 D N 0.056 120.471 120.400 0.024 0.000 2.123 316 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 316 D C 2.103 178.423 176.300 0.034 0.000 0.992 316 D CA 0.833 54.849 54.000 0.026 0.000 0.833 316 D CB -0.168 40.648 40.800 0.028 0.000 0.954 316 D HN 0.032 nan 8.370 nan 0.000 0.455 317 V N 0.781 120.717 119.914 0.036 0.000 2.358 317 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 317 V C 2.497 178.629 176.094 0.064 0.000 1.047 317 V CA 1.358 63.681 62.300 0.038 0.000 1.035 317 V CB -0.376 31.454 31.823 0.012 0.000 0.658 317 V HN 0.213 nan 8.190 nan 0.000 0.452 318 M N -0.758 118.888 119.600 0.077 0.000 2.117 318 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 318 M C 2.459 178.836 176.300 0.128 0.000 1.065 318 M CA 1.837 57.221 55.300 0.140 0.000 1.114 318 M CB -0.500 32.210 32.600 0.183 0.000 1.361 318 M HN 0.183 nan 8.290 nan 0.000 0.408 319 R N 0.695 121.229 120.500 0.057 0.000 2.073 319 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 319 R C 1.830 178.152 176.300 0.037 0.000 1.134 319 R CA 1.756 57.870 56.100 0.023 0.000 0.952 319 R CB -0.046 30.252 30.300 -0.002 0.000 0.850 319 R HN 0.411 nan 8.270 nan 0.000 0.433 320 E N -1.104 119.121 120.200 0.042 0.000 2.106 320 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 320 E C 1.872 178.502 176.600 0.049 0.000 0.984 320 E CA 1.020 57.443 56.400 0.038 0.000 0.806 320 E CB -0.148 29.574 29.700 0.036 0.000 0.750 320 E HN 0.560 nan 8.360 nan 0.000 0.458 321 G N 1.160 110.010 108.800 0.083 0.000 2.421 321 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 321 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 321 G C 1.681 176.622 174.900 0.067 0.000 1.171 321 G CA 0.847 46.016 45.100 0.116 0.000 0.775 321 G HN 0.347 nan 8.290 nan 0.000 0.543 322 A N 1.072 123.955 122.820 0.106 0.000 1.930 322 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 322 A C 2.795 180.362 177.584 -0.029 0.000 1.175 322 A CA 2.137 54.200 52.037 0.044 0.000 0.627 322 A CB -0.701 18.394 19.000 0.158 0.000 0.815 322 A HN 0.754 nan 8.150 nan 0.000 0.443 323 A N -0.163 122.657 122.820 -0.001 0.000 1.902 323 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 323 A C 2.112 179.683 177.584 -0.023 0.000 1.181 323 A CA 1.853 53.885 52.037 -0.009 0.000 0.623 323 A CB -0.421 18.581 19.000 0.003 0.000 0.818 323 A HN 0.527 nan 8.150 nan 0.000 0.443 324 K N -0.391 119.994 120.400 -0.025 0.000 2.026 324 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 324 K C 2.323 178.894 176.600 -0.049 0.000 1.048 324 K CA 1.218 57.492 56.287 -0.023 0.000 0.929 324 K CB -0.312 32.183 32.500 -0.007 0.000 0.713 324 K HN 0.446 nan 8.250 nan 0.000 0.439 325 A N 1.256 123.980 122.820 -0.160 0.000 1.873 325 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 325 A C 2.083 179.657 177.584 -0.018 0.000 1.186 325 A CA 1.525 53.426 52.037 -0.226 0.000 0.616 325 A CB -0.462 17.929 19.000 -1.014 0.000 0.823 325 A HN 0.224 nan 8.150 nan 0.000 0.442 326 R N -0.306 120.155 120.500 -0.065 0.000 2.096 326 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 326 R C 2.181 178.470 176.300 -0.018 0.000 1.127 326 R CA 1.457 57.546 56.100 -0.020 0.000 0.968 326 R CB -0.397 29.897 30.300 -0.011 0.000 0.861 326 R HN 0.435 nan 8.270 nan 0.000 0.440 327 A N 0.657 123.471 122.820 -0.010 0.000 1.972 327 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 327 A C 2.066 179.647 177.584 -0.005 0.000 1.169 327 A CA 1.313 53.345 52.037 -0.008 0.000 0.635 327 A CB -0.300 18.699 19.000 -0.002 0.000 0.810 327 A HN 0.358 nan 8.150 nan 0.000 0.446 328 R N -0.700 119.817 120.500 0.029 0.000 2.062 328 R HA 0.103 4.443 4.340 -0.000 0.000 0.226 328 R C 2.529 178.783 176.300 -0.076 0.000 1.125 328 R CA 1.014 57.138 56.100 0.040 0.000 0.966 328 R CB -0.422 29.992 30.300 0.191 0.000 0.861 328 R HN 0.453 nan 8.270 nan 0.000 0.433 329 A N 1.038 123.773 122.820 -0.142 0.000 1.902 329 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 329 A C 2.127 179.561 177.584 -0.250 0.000 1.181 329 A CA 1.434 53.248 52.037 -0.371 0.000 0.623 329 A CB -0.409 18.384 19.000 -0.344 0.000 0.818 329 A HN 0.175 nan 8.150 nan 0.000 0.443 330 Q N -0.010 119.700 119.800 -0.151 0.000 2.170 330 Q HA -0.080 4.259 4.340 -0.000 0.000 0.203 330 Q C 1.827 177.747 176.000 -0.134 0.000 0.976 330 Q CA 1.850 57.573 55.803 -0.133 0.000 0.858 330 Q CB -0.663 28.027 28.738 -0.079 0.000 0.907 330 Q HN 0.367 nan 8.270 nan 0.000 0.433 331 V N -0.198 119.647 119.914 -0.114 0.000 2.295 331 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 331 V C 2.128 178.139 176.094 -0.138 0.000 1.049 331 V CA 2.244 64.483 62.300 -0.102 0.000 1.024 331 V CB -0.982 30.799 31.823 -0.071 0.000 0.648 331 V HN 0.417 nan 8.190 nan 0.000 0.447 332 T N 0.168 114.617 114.554 -0.175 0.000 2.777 332 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 332 T C 1.880 176.432 174.700 -0.248 0.000 1.040 332 T CA 1.617 63.596 62.100 -0.203 0.000 1.141 332 T CB -0.298 68.451 68.868 -0.198 0.000 0.868 332 T HN 0.282 nan 8.240 nan 0.000 0.444 333 L N 1.440 122.493 121.223 -0.283 0.000 2.046 333 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 333 L C 2.600 179.238 176.870 -0.387 0.000 1.077 333 L CA 1.784 56.387 54.840 -0.395 0.000 0.747 333 L CB -0.915 40.873 42.059 -0.452 0.000 0.896 333 L HN 0.221 nan 8.230 nan 0.000 0.432 334 A N -0.649 122.029 122.820 -0.236 0.000 1.908 334 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 334 A C 2.335 179.874 177.584 -0.074 0.000 1.181 334 A CA 2.067 54.040 52.037 -0.106 0.000 0.627 334 A CB -0.519 18.442 19.000 -0.065 0.000 0.818 334 A HN 0.515 nan 8.150 nan 0.000 0.445 335 K N -0.562 119.760 120.400 -0.129 0.000 2.097 335 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 335 K C 1.881 178.394 176.600 -0.145 0.000 1.049 335 K CA 1.343 57.550 56.287 -0.133 0.000 0.933 335 K CB -0.326 32.070 32.500 -0.173 0.000 0.717 335 K HN 0.319 nan 8.250 nan 0.000 0.442 336 V N 0.553 120.348 119.914 -0.198 0.000 2.307 336 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 336 V C 2.070 178.168 176.094 0.008 0.000 1.045 336 V CA 1.600 63.798 62.300 -0.171 0.000 1.024 336 V CB -0.564 31.082 31.823 -0.295 0.000 0.651 336 V HN 0.222 nan 8.190 nan 0.000 0.449 337 Y N 0.658 120.896 120.300 -0.104 0.000 2.224 337 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 337 Y C 2.584 178.408 175.900 -0.126 0.000 1.146 337 Y CA 1.557 59.624 58.100 -0.054 0.000 1.182 337 Y CB -0.798 37.773 38.460 0.185 0.000 0.983 337 Y HN 0.390 nan 8.280 nan 0.000 0.524 338 E N 0.209 120.450 120.200 0.067 0.000 2.031 338 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 338 E C 2.355 178.886 176.600 -0.116 0.000 0.994 338 E CA 1.561 57.955 56.400 -0.010 0.000 0.800 338 E CB -0.447 29.243 29.700 -0.016 0.000 0.752 338 E HN 0.254 nan 8.360 nan 0.000 0.447 339 A N 0.451 123.153 122.820 -0.196 0.000 1.908 339 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 339 A C 2.391 179.612 177.584 -0.605 0.000 1.181 339 A CA 1.642 53.458 52.037 -0.368 0.000 0.627 339 A CB -0.718 18.004 19.000 -0.464 0.000 0.818 339 A HN 0.392 nan 8.150 nan 0.000 0.445 340 I N -1.685 118.516 120.570 -0.616 0.000 2.546 340 I HA 0.002 4.172 4.170 -0.000 0.000 0.255 340 I C 1.746 177.632 176.117 -0.384 0.000 1.163 340 I CA 1.110 62.045 61.300 -0.608 0.000 1.457 340 I CB -0.038 37.580 38.000 -0.637 0.000 1.092 340 I HN 0.531 nan 8.210 nan 0.000 0.434 341 G N -0.084 108.529 108.800 -0.312 0.000 2.164 341 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.154 341 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.154 341 G C 0.071 174.975 174.900 0.006 0.000 1.014 341 G CA -0.771 44.256 45.100 -0.120 0.000 0.683 341 G HN 0.030 nan 8.290 nan 0.000 0.500 342 F N 0.979 120.901 119.950 -0.048 0.000 2.418 342 F HA 0.502 5.029 4.527 0.000 0.000 0.341 342 F C 1.273 177.050 175.800 -0.038 0.000 1.120 342 F CA -1.317 56.635 58.000 -0.081 0.000 1.232 342 F CB 1.095 39.972 39.000 -0.206 0.000 1.175 342 F HN -0.064 nan 8.300 nan 0.000 0.569 343 V N 3.680 123.693 119.914 0.166 0.000 2.485 343 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 343 V C 0.657 176.804 176.094 0.087 0.000 1.022 343 V CA -0.843 61.508 62.300 0.085 0.000 1.067 343 V CB -0.042 31.802 31.823 0.035 0.000 0.967 343 V HN 0.886 nan 8.190 nan 0.000 0.479 344 A N 4.733 127.608 122.820 0.091 0.000 2.498 344 A HA 0.202 4.522 4.320 -0.000 0.000 0.239 344 A C 0.436 178.058 177.584 0.064 0.000 1.068 344 A CA -0.082 52.014 52.037 0.099 0.000 0.766 344 A CB -0.013 19.034 19.000 0.078 0.000 1.003 344 A HN 0.914 nan 8.150 nan 0.000 0.497 345 Q N 1.739 121.583 119.800 0.073 0.000 2.286 345 Q HA 0.263 4.603 4.340 -0.000 0.000 0.290 345 Q C -1.731 174.288 176.000 0.031 0.000 1.049 345 Q CA -0.983 54.845 55.803 0.043 0.000 0.923 345 Q CB 0.121 28.890 28.738 0.052 0.000 1.183 345 Q HN 0.637 nan 8.270 nan 0.000 0.383 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.108 63.100 0.014 0.000 0.800 346 P CB 0.000 31.705 31.700 0.008 0.000 0.726