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 3g2g_1_D DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IXXXXXXEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVXXXXXDFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRYAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.013 176.000 0.021 0.000 1.003 14 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 14 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 15 T N -0.915 113.655 114.554 0.026 0.000 2.936 15 T HA 0.428 4.778 4.350 0.000 0.000 0.282 15 T C 0.604 175.326 174.700 0.037 0.000 1.003 15 T CA 0.741 62.855 62.100 0.024 0.000 1.005 15 T CB 1.321 70.199 68.868 0.017 0.000 1.097 15 T HN 1.456 nan 8.240 nan 0.000 0.532 16 Q N 0.412 120.232 119.800 0.033 0.000 2.437 16 Q HA -0.321 4.019 4.340 0.000 0.000 0.274 16 Q C -0.250 175.796 176.000 0.077 0.000 1.165 16 Q CA 0.843 56.674 55.803 0.047 0.000 0.925 16 Q CB -2.235 26.527 28.738 0.040 0.000 1.327 16 Q HN 0.797 nan 8.270 nan 0.000 0.505 17 Q N -3.702 116.137 119.800 0.065 0.000 2.481 17 Q HA -0.285 4.055 4.340 0.000 0.000 0.272 17 Q C 1.449 177.519 176.000 0.117 0.000 1.157 17 Q CA 1.500 57.347 55.803 0.074 0.000 0.935 17 Q CB -2.725 26.053 28.738 0.068 0.000 1.338 17 Q HN 0.855 nan 8.270 nan 0.000 0.494 18 L N -1.292 120.001 121.223 0.117 0.000 2.131 18 L HA -0.186 4.154 4.340 0.000 0.000 0.210 18 L C 2.388 179.359 176.870 0.169 0.000 1.092 18 L CA 2.949 57.870 54.840 0.134 0.000 0.759 18 L CB -1.179 40.942 42.059 0.102 0.000 0.903 18 L HN 0.520 nan 8.230 nan 0.000 0.435 19 H N -0.109 118.988 119.070 0.045 0.000 2.326 19 H HA 0.046 4.602 4.556 0.000 0.000 0.301 19 H C 2.357 177.711 175.328 0.043 0.000 1.081 19 H CA 1.813 57.880 56.048 0.033 0.000 1.334 19 H CB -0.239 29.526 29.762 0.003 0.000 1.385 19 H HN 0.520 nan 8.280 nan 0.000 0.504 20 A N 0.755 123.545 122.820 -0.050 0.000 1.972 20 A HA -0.022 4.298 4.320 0.000 0.000 0.219 20 A C 2.607 180.312 177.584 0.201 0.000 1.169 20 A CA 1.517 53.482 52.037 -0.120 0.000 0.635 20 A CB -1.199 17.617 19.000 -0.307 0.000 0.810 20 A HN 0.591 nan 8.150 nan 0.000 0.446 21 A N -0.586 122.377 122.820 0.239 0.000 1.978 21 A HA -0.136 4.184 4.320 0.000 0.000 0.220 21 A C 2.096 179.832 177.584 0.254 0.000 1.170 21 A CA 1.870 54.094 52.037 0.312 0.000 0.636 21 A CB -0.483 18.659 19.000 0.237 0.000 0.810 21 A HN 0.541 nan 8.150 nan 0.000 0.448 22 M N -0.371 119.321 119.600 0.154 0.000 2.556 22 M HA 0.214 4.695 4.480 0.000 0.000 0.245 22 M C 0.984 177.347 176.300 0.105 0.000 1.128 22 M CA 0.154 55.523 55.300 0.115 0.000 1.069 22 M CB -0.059 32.596 32.600 0.092 0.000 1.469 22 M HN 0.370 nan 8.290 nan 0.000 0.494 23 A N 0.869 123.749 122.820 0.100 0.000 2.531 23 A HA -0.017 4.303 4.320 0.000 0.000 0.236 23 A C 0.530 178.210 177.584 0.158 0.000 1.062 23 A CA 0.005 52.067 52.037 0.042 0.000 0.760 23 A CB 0.143 19.101 19.000 -0.070 0.000 0.995 23 A HN 0.290 nan 8.150 nan 0.000 0.501 24 D N 0.001 120.458 120.400 0.096 0.000 2.347 24 D HA 0.048 4.688 4.640 0.000 0.000 0.213 24 D C 0.788 177.188 176.300 0.166 0.000 0.985 24 D CA 1.679 55.755 54.000 0.127 0.000 0.879 24 D CB 0.123 40.964 40.800 0.068 0.000 0.919 24 D HN 0.747 nan 8.370 nan 0.000 0.526 25 T N -3.700 110.922 114.554 0.113 0.000 2.906 25 T HA 0.291 4.641 4.350 0.000 0.000 0.295 25 T C 0.666 175.338 174.700 -0.047 0.000 1.075 25 T CA -0.884 61.279 62.100 0.105 0.000 1.005 25 T CB 1.339 70.234 68.868 0.046 0.000 1.136 25 T HN -0.124 nan 8.240 nan 0.000 0.498 26 F N 0.932 120.806 119.950 -0.126 0.000 2.134 26 F HA -0.018 4.508 4.527 -0.000 0.000 0.299 26 F C 1.908 177.595 175.800 -0.188 0.000 1.097 26 F CA 1.155 58.969 58.000 -0.311 0.000 1.264 26 F CB -0.078 38.874 39.000 -0.081 0.000 1.001 26 F HN 0.526 nan 8.300 nan 0.000 0.479 27 L N 1.031 122.152 121.223 -0.171 0.000 2.017 27 L HA -0.212 4.128 4.340 0.000 0.000 0.208 27 L C 2.240 178.949 176.870 -0.268 0.000 1.073 27 L CA 2.282 56.987 54.840 -0.224 0.000 0.745 27 L CB -1.167 40.847 42.059 -0.076 0.000 0.894 27 L HN 0.222 nan 8.230 nan 0.000 0.432 28 E N -1.516 118.565 120.200 -0.199 0.000 2.204 28 E HA -0.277 4.073 4.350 0.000 0.000 0.194 28 E C 2.174 178.611 176.600 -0.271 0.000 0.989 28 E CA 1.392 57.678 56.400 -0.190 0.000 0.824 28 E CB -0.269 29.358 29.700 -0.121 0.000 0.756 28 E HN 0.728 nan 8.360 nan 0.000 0.477 29 H N -0.245 118.531 119.070 -0.489 0.000 2.293 29 H HA -0.068 4.488 4.556 0.000 0.000 0.300 29 H C 1.870 176.899 175.328 -0.498 0.000 1.082 29 H CA 2.466 58.171 56.048 -0.571 0.000 1.308 29 H CB -0.139 29.036 29.762 -0.979 0.000 1.375 29 H HN 0.165 nan 8.280 nan 0.000 0.495 30 M N -0.612 118.579 119.600 -0.682 0.000 2.082 30 M HA -0.250 4.230 4.480 0.000 0.000 0.258 30 M C 2.553 178.631 176.300 -0.371 0.000 1.069 30 M CA 1.785 56.755 55.300 -0.551 0.000 1.102 30 M CB -0.501 31.797 32.600 -0.502 0.000 1.336 30 M HN 0.418 nan 8.290 nan 0.000 0.404 31 C N -0.056 119.064 119.300 -0.299 0.000 2.419 31 C HA -0.111 4.350 4.460 0.000 0.000 0.281 31 C C 2.478 177.361 174.990 -0.179 0.000 1.336 31 C CA 0.819 59.718 59.018 -0.198 0.000 1.770 31 C CB -1.327 26.323 27.740 -0.151 0.000 1.929 31 C HN 0.463 nan 8.230 nan 0.000 0.509 32 R N 0.026 120.381 120.500 -0.242 0.000 2.317 32 R HA 0.222 4.562 4.340 0.000 0.000 0.208 32 R C 0.161 176.360 176.300 -0.169 0.000 0.914 32 R CA -0.075 55.915 56.100 -0.184 0.000 1.060 32 R CB -0.083 30.042 30.300 -0.292 0.000 1.015 32 R HN 0.483 nan 8.270 nan 0.000 0.498 33 L N 2.085 123.161 121.223 -0.244 0.000 2.499 33 L HA -0.009 4.331 4.340 0.000 0.000 0.273 33 L C -0.063 176.746 176.870 -0.101 0.000 1.195 33 L CA 0.337 55.060 54.840 -0.196 0.000 0.882 33 L CB 0.151 42.074 42.059 -0.227 0.000 1.133 33 L HN -0.040 nan 8.230 nan 0.000 0.483 34 D N 3.501 123.864 120.400 -0.061 0.000 2.505 34 D HA 0.203 4.843 4.640 0.000 0.000 0.250 34 D C 0.813 177.097 176.300 -0.026 0.000 1.164 34 D CA -0.575 53.406 54.000 -0.031 0.000 0.870 34 D CB 1.310 42.107 40.800 -0.004 0.000 1.160 34 D HN 0.455 nan 8.370 nan 0.000 0.549 35 I N -0.061 120.492 120.570 -0.028 0.000 2.850 35 I HA -0.035 4.135 4.170 0.000 0.000 0.266 35 I C 0.264 176.372 176.117 -0.015 0.000 1.257 35 I CA 0.920 62.206 61.300 -0.022 0.000 1.465 35 I CB 0.167 38.153 38.000 -0.023 0.000 1.091 35 I HN 0.031 nan 8.210 nan 0.000 0.467 36 D N 0.995 121.387 120.400 -0.013 0.000 2.349 36 D HA 0.083 4.723 4.640 0.000 0.000 0.214 36 D C 0.670 176.967 176.300 -0.006 0.000 1.063 36 D CA 0.379 54.373 54.000 -0.010 0.000 0.847 36 D CB 0.475 41.268 40.800 -0.012 0.000 0.933 36 D HN 0.264 nan 8.370 nan 0.000 0.513 37 S N 1.952 117.651 115.700 -0.003 0.000 2.404 37 S HA 0.385 4.855 4.470 0.000 0.000 0.309 37 S C -2.664 171.939 174.600 0.005 0.000 1.076 37 S CA -1.483 56.720 58.200 0.005 0.000 1.095 37 S CB 0.805 64.014 63.200 0.015 0.000 0.972 37 S HN -0.200 nan 8.310 nan 0.000 0.484 38 P HA 0.363 nan 4.420 nan 0.000 0.279 38 P C -2.584 174.719 177.300 0.005 0.000 1.239 38 P CA -1.572 61.529 63.100 0.003 0.000 0.789 38 P CB 0.210 31.912 31.700 0.004 0.000 0.933 39 P HA 0.187 nan 4.420 nan 0.000 0.276 39 P C 0.204 177.498 177.300 -0.010 0.000 1.261 39 P CA -0.396 62.701 63.100 -0.006 0.000 0.800 39 P CB 0.522 32.209 31.700 -0.021 0.000 1.066 40 I N -2.368 118.189 120.570 -0.022 0.000 3.269 40 I HA 0.116 4.286 4.170 0.000 0.000 0.287 40 I C 1.002 177.099 176.117 -0.034 0.000 1.152 40 I CA -0.305 60.975 61.300 -0.033 0.000 1.263 40 I CB -0.554 37.406 38.000 -0.068 0.000 1.439 40 I HN 0.170 nan 8.210 nan 0.000 0.637 41 T N 1.877 116.422 114.554 -0.014 0.000 2.812 41 T HA 0.066 4.416 4.350 0.000 0.000 0.264 41 T C 1.046 175.753 174.700 0.010 0.000 1.042 41 T CA 1.049 63.175 62.100 0.043 0.000 1.140 41 T CB -0.319 68.626 68.868 0.128 0.000 0.870 41 T HN 0.752 nan 8.240 nan 0.000 0.445 42 A N 2.098 124.792 122.820 -0.210 0.000 2.462 42 A HA 0.466 4.786 4.320 0.000 0.000 0.243 42 A C 0.531 178.010 177.584 -0.175 0.000 1.076 42 A CA -0.296 51.493 52.037 -0.415 0.000 0.773 42 A CB 0.191 18.492 19.000 -1.165 0.000 1.010 42 A HN 0.257 nan 8.150 nan 0.000 0.493 43 R N 2.431 122.911 120.500 -0.033 0.000 2.393 43 R HA 0.223 4.563 4.340 0.000 0.000 0.315 43 R C -0.743 175.595 176.300 0.064 0.000 0.952 43 R CA -0.601 55.498 56.100 -0.000 0.000 0.842 43 R CB 0.772 31.084 30.300 0.019 0.000 1.163 43 R HN 0.852 nan 8.270 nan 0.000 0.450 44 N N 1.300 120.020 118.700 0.034 0.000 2.415 44 N HA -0.004 4.736 4.740 0.000 0.000 0.176 44 N C -0.331 175.240 175.510 0.101 0.000 1.042 44 N CA 0.642 53.735 53.050 0.072 0.000 0.902 44 N CB 0.460 38.975 38.487 0.046 0.000 0.986 44 N HN 0.456 nan 8.380 nan 0.000 0.447 45 T N 0.675 115.277 114.554 0.079 0.000 2.780 45 T HA 0.400 4.750 4.350 0.000 0.000 0.294 45 T C 0.733 175.485 174.700 0.087 0.000 0.949 45 T CA -0.623 61.520 62.100 0.070 0.000 1.074 45 T CB 1.370 70.263 68.868 0.041 0.000 0.910 45 T HN 0.089 nan 8.240 nan 0.000 0.501 46 G N 2.636 111.488 108.800 0.085 0.000 2.442 46 G HA2 0.481 4.441 3.960 0.000 0.000 0.249 46 G HA3 0.481 4.441 3.960 0.000 0.000 0.249 46 G C -0.339 174.585 174.900 0.039 0.000 1.263 46 G CA -0.538 44.609 45.100 0.079 0.000 0.846 46 G HN 0.766 nan 8.290 nan 0.000 0.555 47 I N 2.213 122.792 120.570 0.015 0.000 2.330 47 I HA 0.274 4.444 4.170 0.000 0.000 0.289 47 I C -0.174 175.944 176.117 0.001 0.000 1.001 47 I CA -0.413 60.896 61.300 0.014 0.000 1.193 47 I CB 1.543 39.560 38.000 0.028 0.000 1.345 47 I HN 0.212 nan 8.210 nan 0.000 0.461 48 I N 5.979 126.565 120.570 0.028 0.000 2.321 48 I HA 0.305 4.476 4.170 0.000 0.000 0.291 48 I C -0.542 175.613 176.117 0.064 0.000 0.998 48 I CA -0.340 60.997 61.300 0.061 0.000 1.227 48 I CB 1.201 39.267 38.000 0.111 0.000 1.368 48 I HN 0.524 nan 8.210 nan 0.000 0.466 49 C N 4.105 123.442 119.300 0.061 0.000 2.322 49 C HA 0.402 4.862 4.460 0.000 0.000 0.324 49 C C 0.641 175.680 174.990 0.083 0.000 1.284 49 C CA -0.641 58.414 59.018 0.062 0.000 1.606 49 C CB 0.929 28.694 27.740 0.041 0.000 2.251 49 C HN 0.670 nan 8.230 nan 0.000 0.502 50 T N 5.128 119.737 114.554 0.092 0.000 2.814 50 T HA 0.301 4.651 4.350 0.000 0.000 0.297 50 T C 0.245 175.004 174.700 0.098 0.000 0.956 50 T CA 0.018 62.182 62.100 0.108 0.000 1.123 50 T CB 0.045 68.981 68.868 0.113 0.000 0.902 50 T HN 0.364 nan 8.240 nan 0.000 0.528 51 I N 3.171 123.807 120.570 0.110 0.000 2.385 51 I HA 0.669 4.839 4.170 0.000 0.000 0.294 51 I C 0.897 177.096 176.117 0.137 0.000 0.988 51 I CA -0.160 61.203 61.300 0.105 0.000 1.265 51 I CB 0.855 38.913 38.000 0.097 0.000 1.388 51 I HN 0.821 nan 8.210 nan 0.000 0.480 52 G N 6.133 115.004 108.800 0.119 0.000 2.731 52 G HA2 0.435 4.395 3.960 0.000 0.000 0.309 52 G HA3 0.435 4.395 3.960 0.000 0.000 0.309 52 G C -2.612 172.359 174.900 0.118 0.000 1.273 52 G CA -0.363 44.827 45.100 0.149 0.000 0.798 52 G HN 0.258 nan 8.290 nan 0.000 0.509 53 P HA -0.103 nan 4.420 nan 0.000 0.217 53 P C 1.874 179.199 177.300 0.043 0.000 1.151 53 P CA 2.610 65.761 63.100 0.085 0.000 0.849 53 P CB 0.131 31.864 31.700 0.056 0.000 0.787 54 A N -1.003 121.838 122.820 0.034 0.000 2.119 54 A HA -0.001 4.319 4.320 0.000 0.000 0.216 54 A C 1.727 179.321 177.584 0.017 0.000 1.152 54 A CA 1.559 53.605 52.037 0.014 0.000 0.708 54 A CB -0.677 18.327 19.000 0.007 0.000 0.805 54 A HN 0.321 nan 8.150 nan 0.000 0.460 55 S N -2.353 113.365 115.700 0.030 0.000 2.900 55 S HA 0.284 4.754 4.470 0.000 0.000 0.253 55 S C 1.055 175.670 174.600 0.025 0.000 1.029 55 S CA -0.106 58.111 58.200 0.029 0.000 1.096 55 S CB -0.005 63.219 63.200 0.040 0.000 1.067 55 S HN 0.492 nan 8.310 nan 0.000 0.610 56 R N 2.377 122.885 120.500 0.014 0.000 2.223 56 R HA 0.179 4.519 4.340 0.000 0.000 0.198 56 R C 0.799 177.085 176.300 -0.024 0.000 0.984 56 R CA 0.774 56.867 56.100 -0.010 0.000 1.018 56 R CB 0.139 30.418 30.300 -0.035 0.000 0.945 56 R HN 0.528 nan 8.270 nan 0.000 0.479 57 S N -0.868 114.824 115.700 -0.014 0.000 2.585 57 S HA 0.042 4.512 4.470 0.000 0.000 0.273 57 S C 1.429 176.027 174.600 -0.004 0.000 1.339 57 S CA -0.763 57.428 58.200 -0.016 0.000 1.028 57 S CB 1.764 64.958 63.200 -0.011 0.000 0.906 57 S HN -0.056 nan 8.310 nan 0.000 0.528 58 V N 2.612 122.522 119.914 -0.007 0.000 2.343 58 V HA -0.124 3.996 4.120 0.000 0.000 0.247 58 V C 3.296 179.395 176.094 0.009 0.000 1.051 58 V CA 2.654 64.955 62.300 0.001 0.000 1.036 58 V CB -1.995 29.823 31.823 -0.010 0.000 0.654 58 V HN 1.044 nan 8.190 nan 0.000 0.451 59 E N -0.375 119.827 120.200 0.003 0.000 2.058 59 E HA -0.307 4.043 4.350 0.000 0.000 0.194 59 E C 2.166 178.780 176.600 0.024 0.000 0.997 59 E CA 2.262 58.667 56.400 0.008 0.000 0.801 59 E CB -1.262 28.439 29.700 0.002 0.000 0.746 59 E HN 0.666 nan 8.360 nan 0.000 0.450 60 T N 0.502 115.068 114.554 0.020 0.000 2.812 60 T HA 0.066 4.416 4.350 0.000 0.000 0.264 60 T C 2.167 176.891 174.700 0.039 0.000 1.042 60 T CA 0.962 63.078 62.100 0.026 0.000 1.140 60 T CB -0.255 68.622 68.868 0.016 0.000 0.870 60 T HN 0.322 nan 8.240 nan 0.000 0.445 61 L N 0.681 121.928 121.223 0.041 0.000 2.081 61 L HA -0.169 4.171 4.340 0.000 0.000 0.212 61 L C 2.620 179.546 176.870 0.094 0.000 1.080 61 L CA 1.465 56.337 54.840 0.054 0.000 0.754 61 L CB -0.458 41.630 42.059 0.049 0.000 0.893 61 L HN 0.239 nan 8.230 nan 0.000 0.433 62 K N -0.508 119.965 120.400 0.121 0.000 2.063 62 K HA -0.178 4.142 4.320 0.000 0.000 0.208 62 K C 2.079 178.804 176.600 0.208 0.000 1.048 62 K CA 1.180 57.610 56.287 0.238 0.000 0.928 62 K CB -0.082 32.514 32.500 0.161 0.000 0.713 62 K HN 0.235 nan 8.250 nan 0.000 0.442 63 E N 0.430 120.698 120.200 0.114 0.000 2.106 63 E HA -0.102 4.248 4.350 0.000 0.000 0.192 63 E C 2.030 178.650 176.600 0.034 0.000 0.984 63 E CA 0.882 57.325 56.400 0.072 0.000 0.806 63 E CB -0.058 29.673 29.700 0.051 0.000 0.750 63 E HN 0.282 nan 8.360 nan 0.000 0.458 64 M N 0.226 119.846 119.600 0.032 0.000 2.082 64 M HA -0.154 4.326 4.480 0.000 0.000 0.258 64 M C 2.480 178.763 176.300 -0.029 0.000 1.069 64 M CA 1.235 56.540 55.300 0.008 0.000 1.102 64 M CB -0.853 31.758 32.600 0.018 0.000 1.336 64 M HN 0.093 nan 8.290 nan 0.000 0.404 65 I N -0.065 120.486 120.570 -0.032 0.000 2.226 65 I HA -0.311 3.859 4.170 0.000 0.000 0.245 65 I C 2.312 178.313 176.117 -0.193 0.000 1.100 65 I CA 1.329 62.552 61.300 -0.129 0.000 1.374 65 I CB -0.327 37.572 38.000 -0.168 0.000 1.057 65 I HN 0.300 nan 8.210 nan 0.000 0.413 66 K N 0.199 120.507 120.400 -0.154 0.000 2.147 66 K HA -0.089 4.231 4.320 0.000 0.000 0.205 66 K C 2.127 178.648 176.600 -0.133 0.000 1.049 66 K CA 1.346 57.541 56.287 -0.153 0.000 0.936 66 K CB -0.106 32.363 32.500 -0.052 0.000 0.722 66 K HN 0.153 nan 8.250 nan 0.000 0.446 67 S N -0.891 114.750 115.700 -0.099 0.000 2.489 67 S HA 0.027 4.497 4.470 0.000 0.000 0.228 67 S C 1.244 175.747 174.600 -0.163 0.000 0.995 67 S CA 0.958 59.094 58.200 -0.106 0.000 0.934 67 S CB 0.555 63.731 63.200 -0.041 0.000 0.771 67 S HN 0.626 nan 8.310 nan 0.000 0.522 68 G N 0.654 109.369 108.800 -0.142 0.000 2.559 68 G HA2 -0.141 3.819 3.960 0.000 0.000 0.202 68 G HA3 -0.141 3.819 3.960 0.000 0.000 0.202 68 G C 0.083 174.937 174.900 -0.077 0.000 0.992 68 G CA -0.305 44.724 45.100 -0.118 0.000 0.764 68 G HN 0.366 nan 8.290 nan 0.000 0.525 69 M N 1.375 120.924 119.600 -0.085 0.000 2.284 69 M HA 0.278 4.758 4.480 0.000 0.000 0.351 69 M C 0.942 177.137 176.300 -0.176 0.000 1.443 69 M CA 1.089 56.335 55.300 -0.089 0.000 1.031 69 M CB 0.113 32.678 32.600 -0.059 0.000 1.893 69 M HN 0.263 nan 8.290 nan 0.000 0.456 70 N N 2.576 121.138 118.700 -0.230 0.000 2.397 70 N HA 0.189 4.929 4.740 0.000 0.000 0.190 70 N C -1.089 174.197 175.510 -0.373 0.000 1.099 70 N CA -0.235 52.504 53.050 -0.520 0.000 0.876 70 N CB 1.029 39.080 38.487 -0.727 0.000 1.143 70 N HN 0.396 nan 8.380 nan 0.000 0.468 71 V N 0.899 120.722 119.914 -0.151 0.000 2.638 71 V HA 0.683 4.803 4.120 0.000 0.000 0.306 71 V C -0.962 175.133 176.094 0.002 0.000 1.052 71 V CA -1.199 61.077 62.300 -0.039 0.000 0.885 71 V CB 1.620 33.473 31.823 0.051 0.000 0.999 71 V HN 0.100 nan 8.190 nan 0.000 0.424 72 A N 4.822 127.645 122.820 0.004 0.000 2.252 72 A HA 0.720 5.040 4.320 0.000 0.000 0.309 72 A C 0.027 177.627 177.584 0.025 0.000 1.285 72 A CA -0.492 51.560 52.037 0.026 0.000 0.900 72 A CB 0.376 19.392 19.000 0.026 0.000 1.157 72 A HN 0.852 nan 8.150 nan 0.000 0.536 73 R N 3.854 124.392 120.500 0.063 0.000 2.294 73 R HA 0.566 4.906 4.340 0.000 0.000 0.319 73 R C -1.412 174.944 176.300 0.093 0.000 0.984 73 R CA -0.479 55.655 56.100 0.058 0.000 0.861 73 R CB 0.523 30.931 30.300 0.181 0.000 1.104 73 R HN 0.701 nan 8.270 nan 0.000 0.451 74 L N 4.158 125.433 121.223 0.087 0.000 2.287 74 L HA 0.308 4.648 4.340 0.000 0.000 0.287 74 L C -0.162 176.810 176.870 0.171 0.000 1.022 74 L CA -1.014 53.916 54.840 0.149 0.000 0.814 74 L CB 1.354 43.521 42.059 0.180 0.000 1.217 74 L HN 0.601 nan 8.230 nan 0.000 0.420 75 N N 2.624 121.424 118.700 0.167 0.000 2.439 75 N HA 0.130 4.870 4.740 0.000 0.000 0.243 75 N C 0.204 175.790 175.510 0.126 0.000 1.088 75 N CA -0.163 52.992 53.050 0.175 0.000 0.940 75 N CB 0.399 38.994 38.487 0.180 0.000 1.180 75 N HN 0.342 nan 8.380 nan 0.000 0.505 76 F N 1.274 121.188 119.950 -0.059 0.000 2.816 76 F HA 0.081 4.608 4.527 0.000 0.000 0.302 76 F C 2.097 177.901 175.800 0.006 0.000 1.178 76 F CA 0.165 58.137 58.000 -0.046 0.000 1.421 76 F CB -0.030 38.914 39.000 -0.092 0.000 1.114 76 F HN 0.453 nan 8.300 nan 0.000 0.573 77 S N -1.518 114.206 115.700 0.041 0.000 2.447 77 S HA -0.074 4.396 4.470 0.000 0.000 0.233 77 S C 0.428 174.775 174.600 -0.421 0.000 1.006 77 S CA 0.835 58.919 58.200 -0.193 0.000 0.957 77 S CB -0.291 62.720 63.200 -0.316 0.000 0.773 77 S HN 0.285 nan 8.310 nan 0.000 0.507 78 H N -0.933 118.183 119.070 0.076 0.000 2.928 78 H HA 0.549 5.105 4.556 0.000 0.000 0.371 78 H C 0.428 175.734 175.328 -0.036 0.000 1.186 78 H CA -0.051 55.996 56.048 -0.002 0.000 1.134 78 H CB 1.254 30.991 29.762 -0.042 0.000 1.824 78 H HN 0.287 nan 8.280 nan 0.000 0.554 79 G N 0.895 109.653 108.800 -0.070 0.000 2.692 79 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 79 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 79 G C -0.025 174.740 174.900 -0.225 0.000 1.243 79 G CA -0.346 44.521 45.100 -0.388 0.000 0.782 79 G HN 0.844 nan 8.290 nan 0.000 0.625 80 T N -1.686 112.731 114.554 -0.228 0.000 2.902 80 T HA 0.570 4.920 4.350 0.000 0.000 0.280 80 T C 1.342 176.051 174.700 0.015 0.000 0.992 80 T CA 0.437 62.492 62.100 -0.074 0.000 1.015 80 T CB 1.351 70.188 68.868 -0.051 0.000 1.044 80 T HN 0.686 nan 8.240 nan 0.000 0.520 81 H N -0.322 118.655 119.070 -0.155 0.000 2.387 81 H HA -0.116 4.440 4.556 0.000 0.000 0.299 81 H C 2.222 177.494 175.328 -0.092 0.000 1.099 81 H CA 1.639 57.467 56.048 -0.366 0.000 1.315 81 H CB 0.272 29.645 29.762 -0.648 0.000 1.380 81 H HN 0.839 nan 8.280 nan 0.000 0.513 82 E N 0.471 120.736 120.200 0.108 0.000 2.077 82 E HA -0.225 4.125 4.350 0.000 0.000 0.193 82 E C 1.930 178.589 176.600 0.099 0.000 0.989 82 E CA 0.954 57.423 56.400 0.116 0.000 0.800 82 E CB -0.093 29.652 29.700 0.075 0.000 0.746 82 E HN 0.472 nan 8.360 nan 0.000 0.452 83 Y N 0.653 120.893 120.300 -0.099 0.000 2.145 83 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 83 Y C 2.324 178.127 175.900 -0.161 0.000 1.145 83 Y CA 2.157 60.146 58.100 -0.185 0.000 1.148 83 Y CB -0.145 38.107 38.460 -0.346 0.000 0.981 83 Y HN 0.206 nan 8.280 nan 0.000 0.507 84 H N -0.674 118.491 119.070 0.159 0.000 2.423 84 H HA -0.047 4.509 4.556 0.000 0.000 0.297 84 H C 2.314 177.773 175.328 0.219 0.000 1.075 84 H CA 1.099 57.226 56.048 0.131 0.000 1.342 84 H CB -0.675 29.101 29.762 0.023 0.000 1.395 84 H HN 0.516 nan 8.280 nan 0.000 0.530 85 A N 1.032 124.098 122.820 0.410 0.000 1.933 85 A HA -0.188 4.132 4.320 0.000 0.000 0.218 85 A C 2.393 180.054 177.584 0.129 0.000 1.175 85 A CA 1.666 53.899 52.037 0.326 0.000 0.628 85 A CB -0.345 18.869 19.000 0.357 0.000 0.814 85 A HN 0.511 nan 8.150 nan 0.000 0.444 86 E N -0.656 119.571 120.200 0.045 0.000 2.047 86 E HA -0.149 4.201 4.350 0.000 0.000 0.191 86 E C 1.948 178.508 176.600 -0.067 0.000 0.987 86 E CA 1.586 57.960 56.400 -0.043 0.000 0.799 86 E CB -0.187 29.435 29.700 -0.130 0.000 0.752 86 E HN 0.520 nan 8.360 nan 0.000 0.449 87 T N 1.481 115.973 114.554 -0.103 0.000 2.684 87 T HA -0.177 4.173 4.350 0.000 0.000 0.267 87 T C 1.911 176.623 174.700 0.020 0.000 1.036 87 T CA 1.586 63.650 62.100 -0.060 0.000 1.148 87 T CB -0.247 68.616 68.868 -0.008 0.000 0.863 87 T HN 0.195 nan 8.240 nan 0.000 0.436 88 I N 0.795 121.406 120.570 0.068 0.000 2.163 88 I HA -0.206 3.964 4.170 0.000 0.000 0.243 88 I C 2.654 178.791 176.117 0.033 0.000 1.085 88 I CA 1.395 62.731 61.300 0.061 0.000 1.347 88 I CB -0.352 37.691 38.000 0.070 0.000 1.044 88 I HN 0.213 nan 8.210 nan 0.000 0.408 89 K N 1.026 121.442 120.400 0.026 0.000 2.044 89 K HA -0.243 4.077 4.320 0.000 0.000 0.210 89 K C 1.907 178.514 176.600 0.011 0.000 1.049 89 K CA 1.992 58.288 56.287 0.015 0.000 0.927 89 K CB -0.062 32.445 32.500 0.012 0.000 0.713 89 K HN 0.248 nan 8.250 nan 0.000 0.443 90 N N 0.431 119.132 118.700 0.002 0.000 2.142 90 N HA -0.129 4.611 4.740 0.000 0.000 0.186 90 N C 1.786 177.308 175.510 0.020 0.000 1.023 90 N CA 1.108 54.158 53.050 0.000 0.000 0.852 90 N CB -0.412 38.063 38.487 -0.020 0.000 0.998 90 N HN -0.002 nan 8.380 nan 0.000 0.424 91 V N 1.384 121.314 119.914 0.027 0.000 2.287 91 V HA -0.230 3.890 4.120 0.000 0.000 0.248 91 V C 2.298 178.426 176.094 0.056 0.000 1.053 91 V CA 1.639 63.964 62.300 0.041 0.000 1.027 91 V CB -0.347 31.500 31.823 0.040 0.000 0.646 91 V HN 0.286 nan 8.190 nan 0.000 0.447 92 R N -0.606 119.924 120.500 0.049 0.000 2.092 92 R HA -0.115 4.225 4.340 0.000 0.000 0.231 92 R C 2.396 178.735 176.300 0.066 0.000 1.119 92 R CA 1.814 57.952 56.100 0.063 0.000 0.970 92 R CB -0.631 29.697 30.300 0.046 0.000 0.864 92 R HN 0.523 nan 8.270 nan 0.000 0.440 93 T N 0.881 115.459 114.554 0.040 0.000 2.708 93 T HA -0.157 4.193 4.350 0.000 0.000 0.266 93 T C 1.968 176.685 174.700 0.029 0.000 1.037 93 T CA 1.466 63.581 62.100 0.025 0.000 1.146 93 T CB -0.290 68.581 68.868 0.005 0.000 0.865 93 T HN 0.370 nan 8.240 nan 0.000 0.435 94 A N 1.336 124.184 122.820 0.048 0.000 1.908 94 A HA -0.148 4.172 4.320 0.000 0.000 0.218 94 A C 2.569 180.264 177.584 0.185 0.000 1.181 94 A CA 2.180 54.264 52.037 0.079 0.000 0.627 94 A CB -1.268 17.794 19.000 0.104 0.000 0.818 94 A HN 0.483 nan 8.150 nan 0.000 0.445 95 T N -0.171 114.503 114.554 0.200 0.000 2.777 95 T HA -0.067 4.283 4.350 0.000 0.000 0.266 95 T C 1.660 176.599 174.700 0.398 0.000 1.040 95 T CA 1.410 63.679 62.100 0.283 0.000 1.141 95 T CB -0.183 68.784 68.868 0.165 0.000 0.868 95 T HN 0.428 nan 8.240 nan 0.000 0.444 96 E N 1.567 121.925 120.200 0.263 0.000 2.427 96 E HA -0.003 4.347 4.350 0.000 0.000 0.196 96 E C 2.382 179.058 176.600 0.126 0.000 1.028 96 E CA 0.464 57.005 56.400 0.236 0.000 0.864 96 E CB -0.434 29.333 29.700 0.112 0.000 0.813 96 E HN 0.623 nan 8.360 nan 0.000 0.514 97 S N -0.418 115.283 115.700 0.001 0.000 2.537 97 S HA -0.079 4.391 4.470 0.000 0.000 0.240 97 S C 1.324 175.727 174.600 -0.329 0.000 0.981 97 S CA 0.484 58.547 58.200 -0.227 0.000 0.948 97 S CB -0.374 62.582 63.200 -0.405 0.000 0.759 97 S HN 0.130 nan 8.310 nan 0.000 0.531 98 F N 0.646 120.690 119.950 0.155 0.000 2.704 98 F HA 0.575 5.103 4.527 0.000 0.000 0.304 98 F C 2.252 178.217 175.800 0.275 0.000 1.094 98 F CA -0.201 57.912 58.000 0.188 0.000 1.275 98 F CB -0.218 38.880 39.000 0.162 0.000 1.073 98 F HN 0.263 nan 8.300 nan 0.000 0.586 99 A N 0.113 123.144 122.820 0.352 0.000 2.172 99 A HA -0.113 4.208 4.320 0.000 0.000 0.216 99 A C 2.285 179.867 177.584 -0.002 0.000 1.154 99 A CA 1.522 53.582 52.037 0.039 0.000 0.701 99 A CB -0.904 17.979 19.000 -0.196 0.000 0.789 99 A HN 0.360 nan 8.150 nan 0.000 0.465 100 S N -0.174 115.557 115.700 0.052 0.000 2.370 100 S HA -0.151 4.319 4.470 0.000 0.000 0.226 100 S C 0.789 175.418 174.600 0.048 0.000 1.033 100 S CA 1.115 59.331 58.200 0.027 0.000 1.011 100 S CB -0.333 62.882 63.200 0.024 0.000 0.852 100 S HN 0.501 nan 8.310 nan 0.000 0.457 101 D N 2.494 122.957 120.400 0.105 0.000 2.473 101 D HA 0.415 5.055 4.640 0.000 0.000 0.226 101 D C -2.134 174.273 176.300 0.178 0.000 1.089 101 D CA -2.755 51.318 54.000 0.122 0.000 0.883 101 D CB 1.480 42.356 40.800 0.125 0.000 1.029 101 D HN 0.004 nan 8.370 nan 0.000 0.517 102 P HA -0.038 nan 4.420 nan 0.000 0.221 102 P C 1.529 179.088 177.300 0.432 0.000 1.145 102 P CA 0.664 63.903 63.100 0.231 0.000 0.795 102 P CB 0.350 32.105 31.700 0.091 0.000 0.775 103 I N -1.644 119.136 120.570 0.350 0.000 2.546 103 I HA -0.142 4.028 4.170 0.000 0.000 0.255 103 I C 1.762 177.950 176.117 0.118 0.000 1.163 103 I CA 1.277 62.719 61.300 0.237 0.000 1.457 103 I CB -0.150 37.938 38.000 0.146 0.000 1.092 103 I HN -0.079 nan 8.210 nan 0.000 0.434 104 L N -1.382 119.937 121.223 0.160 0.000 2.766 104 L HA 0.125 4.465 4.340 0.000 0.000 0.242 104 L C 0.322 177.280 176.870 0.146 0.000 1.136 104 L CA -0.454 54.452 54.840 0.110 0.000 0.933 104 L CB 0.005 42.116 42.059 0.086 0.000 1.241 104 L HN 0.093 nan 8.230 nan 0.000 0.522 105 Y N 2.617 122.978 120.300 0.102 0.000 2.620 105 Y HA 0.082 4.632 4.550 0.000 0.000 0.330 105 Y C 0.340 176.257 175.900 0.029 0.000 1.186 105 Y CA -0.032 58.127 58.100 0.098 0.000 1.467 105 Y CB 0.310 38.850 38.460 0.134 0.000 1.262 105 Y HN 0.004 nan 8.280 nan 0.000 0.550 106 R N 7.911 128.050 120.500 -0.603 0.000 2.310 106 R HA 0.353 4.693 4.340 0.000 0.000 0.324 106 R C -2.555 173.295 176.300 -0.750 0.000 0.955 106 R CA -1.953 53.821 56.100 -0.542 0.000 0.830 106 R CB 1.033 31.103 30.300 -0.383 0.000 1.154 106 R HN 0.506 nan 8.270 nan 0.000 0.458 107 P HA 0.003 nan 4.420 nan 0.000 0.267 107 P C -0.874 176.408 177.300 -0.031 0.000 1.200 107 P CA -0.127 62.857 63.100 -0.193 0.000 0.772 107 P CB 0.734 32.442 31.700 0.014 0.000 0.855 108 V N 1.854 121.759 119.914 -0.016 0.000 2.577 108 V HA 0.605 4.725 4.120 0.000 0.000 0.303 108 V C 0.125 176.243 176.094 0.040 0.000 1.042 108 V CA -0.816 61.466 62.300 -0.030 0.000 0.872 108 V CB 1.650 33.437 31.823 -0.061 0.000 0.998 108 V HN 0.683 nan 8.190 nan 0.000 0.423 109 A N 4.401 127.251 122.820 0.051 0.000 2.279 109 A HA 0.889 5.209 4.320 0.000 0.000 0.303 109 A C -0.588 177.003 177.584 0.012 0.000 1.108 109 A CA -0.515 51.558 52.037 0.060 0.000 0.830 109 A CB 1.349 20.411 19.000 0.104 0.000 1.106 109 A HN 0.726 nan 8.150 nan 0.000 0.493 110 V N 0.638 120.547 119.914 -0.009 0.000 2.487 110 V HA 0.669 4.789 4.120 0.000 0.000 0.298 110 V C 0.229 176.254 176.094 -0.114 0.000 1.028 110 V CA -0.171 62.106 62.300 -0.039 0.000 0.860 110 V CB 1.283 33.092 31.823 -0.023 0.000 0.991 110 V HN 1.224 nan 8.190 nan 0.000 0.427 111 A N 5.175 127.878 122.820 -0.195 0.000 2.343 111 A HA 0.851 5.171 4.320 0.000 0.000 0.316 111 A C -1.048 176.291 177.584 -0.408 0.000 1.104 111 A CA -0.532 51.226 52.037 -0.464 0.000 0.768 111 A CB 1.321 19.783 19.000 -0.897 0.000 1.213 111 A HN 0.898 nan 8.150 nan 0.000 0.456 112 L N 2.558 123.532 121.223 -0.414 0.000 2.272 112 L HA 0.476 4.816 4.340 0.000 0.000 0.289 112 L C -1.011 175.682 176.870 -0.296 0.000 1.032 112 L CA -0.498 54.165 54.840 -0.296 0.000 0.810 112 L CB 1.064 42.891 42.059 -0.387 0.000 1.205 112 L HN 0.730 nan 8.230 nan 0.000 0.422 113 D N 3.869 124.213 120.400 -0.093 0.000 2.381 113 D HA 0.212 4.852 4.640 0.000 0.000 0.235 113 D C -0.329 176.015 176.300 0.074 0.000 1.068 113 D CA -0.190 53.837 54.000 0.044 0.000 0.832 113 D CB 1.682 42.590 40.800 0.180 0.000 1.101 113 D HN 0.607 nan 8.370 nan 0.000 0.515 114 T N 0.839 115.416 114.554 0.038 0.000 2.868 114 T HA 0.162 4.512 4.350 0.000 0.000 0.292 114 T C 1.280 176.037 174.700 0.096 0.000 1.028 114 T CA -0.518 61.608 62.100 0.043 0.000 1.059 114 T CB 2.137 71.015 68.868 0.017 0.000 0.991 114 T HN 0.436 nan 8.240 nan 0.000 0.531 115 K N 1.585 122.056 120.400 0.118 0.000 2.001 115 K HA 0.166 4.486 4.320 0.000 0.000 0.208 115 K C 1.309 178.005 176.600 0.160 0.000 1.048 115 K CA 1.186 57.542 56.287 0.115 0.000 0.932 115 K CB -1.135 31.424 32.500 0.097 0.000 0.715 115 K HN 1.129 nan 8.250 nan 0.000 0.437 116 G N 0.298 109.179 108.800 0.136 0.000 2.697 116 G HA2 -0.217 3.743 3.960 0.000 0.000 0.240 116 G HA3 -0.217 3.743 3.960 0.000 0.000 0.240 116 G C -2.393 172.576 174.900 0.115 0.000 1.346 116 G CA -0.177 45.024 45.100 0.168 0.000 0.887 116 G HN 0.292 nan 8.290 nan 0.000 0.569 117 P HA 0.241 nan 4.420 nan 0.000 0.231 117 P C 0.134 177.207 177.300 -0.379 0.000 1.756 117 P CA 0.358 63.349 63.100 -0.181 0.000 0.990 117 P CB -0.206 31.346 31.700 -0.246 0.000 1.973 118 E N 0.892 120.987 120.200 -0.175 0.000 2.349 118 E HA 0.346 4.696 4.350 0.000 0.000 0.262 118 E C 0.138 176.614 176.600 -0.207 0.000 1.088 118 E CA -0.577 55.721 56.400 -0.171 0.000 0.899 118 E CB 0.926 30.639 29.700 0.022 0.000 1.044 118 E HN 0.266 nan 8.360 nan 0.000 0.420 119 I N 2.271 122.728 120.570 -0.188 0.000 2.436 119 I HA 0.398 4.568 4.170 0.000 0.000 0.289 119 I C 0.090 176.173 176.117 -0.057 0.000 1.010 119 I CA -0.622 60.592 61.300 -0.143 0.000 1.098 119 I CB 1.273 39.176 38.000 -0.160 0.000 1.266 119 I HN 0.254 nan 8.210 nan 0.000 0.434 120 R N 2.650 123.125 120.500 -0.041 0.000 2.888 120 R HA 0.639 4.979 4.340 0.000 0.000 0.264 120 R C -0.567 175.724 176.300 -0.014 0.000 1.045 120 R CA -0.826 55.280 56.100 0.011 0.000 0.962 120 R CB 2.454 32.793 30.300 0.066 0.000 1.210 120 R HN 0.702 nan 8.270 nan 0.000 0.479 121 T N -1.879 112.712 114.554 0.062 0.000 2.912 121 T HA 0.510 4.861 4.350 0.000 0.000 0.280 121 T C 0.829 175.714 174.700 0.309 0.000 0.989 121 T CA -0.612 61.556 62.100 0.113 0.000 0.995 121 T CB 1.535 70.469 68.868 0.109 0.000 1.077 121 T HN 0.603 nan 8.240 nan 0.000 0.531 122 G N -0.162 108.954 108.800 0.528 0.000 2.489 122 G HA2 0.529 4.489 3.960 0.000 0.000 0.271 122 G HA3 0.529 4.489 3.960 0.000 0.000 0.271 122 G C -0.343 174.688 174.900 0.219 0.000 1.427 122 G CA -1.107 44.305 45.100 0.521 0.000 1.057 122 G HN 0.805 nan 8.290 nan 0.000 0.532 123 L N -0.687 120.597 121.223 0.102 0.000 2.416 123 L HA 0.521 4.861 4.340 0.000 0.000 0.262 123 L C 0.143 177.041 176.870 0.047 0.000 1.093 123 L CA -0.528 54.345 54.840 0.055 0.000 0.801 123 L CB 1.329 43.393 42.059 0.009 0.000 1.191 123 L HN 0.301 nan 8.230 nan 0.000 0.459 132 V N -1.945 117.984 119.914 0.025 0.000 2.443 132 V HA 0.766 4.887 4.120 0.000 0.000 0.293 132 V C -0.003 176.105 176.094 0.023 0.000 1.021 132 V CA -0.649 61.665 62.300 0.023 0.000 0.848 132 V CB 0.964 32.802 31.823 0.025 0.000 0.998 132 V HN 0.824 nan 8.190 nan 0.000 0.424 133 E N 3.291 123.503 120.200 0.020 0.000 2.480 133 E HA 0.543 4.893 4.350 0.000 0.000 0.258 133 E C -0.110 176.501 176.600 0.019 0.000 0.984 133 E CA 0.568 56.980 56.400 0.019 0.000 0.930 133 E CB 0.663 30.372 29.700 0.016 0.000 0.936 133 E HN 2.262 nan 8.360 nan 0.000 0.466 134 L N 0.631 121.866 121.223 0.019 0.000 2.325 134 L HA 0.962 5.302 4.340 0.000 0.000 0.279 134 L C 0.719 177.597 176.870 0.014 0.000 1.054 134 L CA -0.559 54.291 54.840 0.017 0.000 0.804 134 L CB 0.390 42.459 42.059 0.017 0.000 1.200 134 L HN 1.166 nan 8.230 nan 0.000 0.436 135 K N 2.315 122.722 120.400 0.011 0.000 2.235 135 K HA 0.766 5.086 4.320 0.000 0.000 0.266 135 K C 0.372 176.976 176.600 0.006 0.000 0.980 135 K CA -0.273 56.019 56.287 0.009 0.000 0.849 135 K CB 0.544 33.049 32.500 0.009 0.000 1.098 135 K HN 2.003 nan 8.250 nan 0.000 0.445 136 K N 0.618 121.022 120.400 0.007 0.000 2.367 136 K HA 0.477 4.797 4.320 0.000 0.000 0.275 136 K C 0.997 177.598 176.600 0.002 0.000 1.125 136 K CA 0.410 56.700 56.287 0.004 0.000 1.133 136 K CB -1.085 31.419 32.500 0.007 0.000 0.875 136 K HN 2.451 nan 8.250 nan 0.000 0.467 137 G N -0.216 108.583 108.800 -0.002 0.000 2.963 137 G HA2 0.480 4.440 3.960 0.000 0.000 0.262 137 G HA3 0.480 4.440 3.960 0.000 0.000 0.262 137 G C -0.110 174.790 174.900 -0.001 0.000 1.043 137 G CA -0.059 45.039 45.100 -0.002 0.000 1.223 137 G HN 2.189 nan 8.290 nan 0.000 0.574 138 A N 0.079 122.897 122.820 -0.003 0.000 2.594 138 A HA 1.106 5.426 4.320 0.000 0.000 0.296 138 A C 0.235 177.819 177.584 -0.001 0.000 1.056 138 A CA 0.592 52.629 52.037 0.001 0.000 0.693 138 A CB 0.455 19.457 19.000 0.004 0.000 1.278 138 A HN 2.346 nan 8.150 nan 0.000 0.408 139 T N 0.247 114.803 114.554 0.004 0.000 2.899 139 T HA 0.626 4.976 4.350 0.000 0.000 0.295 139 T C -0.381 174.325 174.700 0.010 0.000 1.033 139 T CA 0.179 62.282 62.100 0.005 0.000 1.084 139 T CB 0.311 69.186 68.868 0.012 0.000 0.979 139 T HN 1.642 nan 8.240 nan 0.000 0.532 140 L N 0.905 122.134 121.223 0.010 0.000 2.472 140 L HA 0.681 5.021 4.340 0.000 0.000 0.260 140 L C -0.150 176.738 176.870 0.030 0.000 0.963 140 L CA -0.778 54.074 54.840 0.019 0.000 0.829 140 L CB 1.749 43.814 42.059 0.010 0.000 1.348 140 L HN 0.789 nan 8.230 nan 0.000 0.408 141 K N 4.765 125.196 120.400 0.051 0.000 2.266 141 K HA 0.794 5.114 4.320 0.000 0.000 0.274 141 K C -0.092 176.554 176.600 0.077 0.000 1.090 141 K CA 0.294 56.629 56.287 0.080 0.000 0.925 141 K CB -0.039 32.519 32.500 0.097 0.000 1.225 141 K HN 1.103 nan 8.250 nan 0.000 0.458 142 I N 1.665 122.267 120.570 0.054 0.000 2.406 142 I HA 0.556 4.726 4.170 0.000 0.000 0.293 142 I C 0.622 176.783 176.117 0.074 0.000 1.101 142 I CA -0.090 61.229 61.300 0.031 0.000 1.334 142 I CB 0.083 38.070 38.000 -0.023 0.000 1.421 142 I HN 0.691 nan 8.210 nan 0.000 0.513 143 T N 5.072 119.682 114.554 0.093 0.000 2.856 143 T HA 0.680 5.030 4.350 0.000 0.000 0.283 143 T C 0.737 175.495 174.700 0.097 0.000 1.008 143 T CA -0.296 61.888 62.100 0.140 0.000 0.997 143 T CB 1.066 70.043 68.868 0.182 0.000 0.992 143 T HN 0.580 nan 8.240 nan 0.000 0.454 144 L N 2.003 123.287 121.223 0.101 0.000 2.607 144 L HA 0.320 4.660 4.340 0.000 0.000 0.228 144 L C 1.461 178.521 176.870 0.317 0.000 1.123 144 L CA -0.011 54.872 54.840 0.072 0.000 0.890 144 L CB -0.482 41.581 42.059 0.005 0.000 1.103 144 L HN 0.819 nan 8.230 nan 0.000 0.468 145 D N 0.332 120.916 120.400 0.307 0.000 2.349 145 D HA 0.044 4.684 4.640 0.000 0.000 0.266 145 D C 0.872 177.316 176.300 0.240 0.000 1.293 145 D CA -0.289 53.847 54.000 0.226 0.000 0.926 145 D CB 0.038 40.908 40.800 0.116 0.000 1.090 145 D HN 0.176 nan 8.370 nan 0.000 0.502 146 N N 1.120 119.922 118.700 0.170 0.000 2.588 146 N HA -0.041 4.699 4.740 0.000 0.000 0.190 146 N C 2.173 177.522 175.510 -0.269 0.000 1.094 146 N CA 1.024 54.005 53.050 -0.114 0.000 0.921 146 N CB 0.049 38.533 38.487 -0.006 0.000 0.959 146 N HN 0.683 nan 8.380 nan 0.000 0.448 147 A N -0.086 122.660 122.820 -0.123 0.000 1.969 147 A HA -0.097 4.223 4.320 0.000 0.000 0.218 147 A C 2.082 179.575 177.584 -0.152 0.000 1.169 147 A CA 1.544 53.511 52.037 -0.117 0.000 0.635 147 A CB -1.146 17.822 19.000 -0.053 0.000 0.810 147 A HN 0.492 nan 8.150 nan 0.000 0.445 148 Y N -2.415 117.797 120.300 -0.146 0.000 2.470 148 Y HA 0.440 4.990 4.550 0.000 0.000 0.284 148 Y C 2.648 178.397 175.900 -0.252 0.000 1.188 148 Y CA 0.969 59.008 58.100 -0.101 0.000 1.269 148 Y CB -1.638 36.855 38.460 0.054 0.000 1.094 148 Y HN 0.556 nan 8.280 nan 0.000 0.518 149 M N 0.252 119.453 119.600 -0.664 0.000 2.082 149 M HA -0.182 4.298 4.480 0.000 0.000 0.258 149 M C 1.434 177.450 176.300 -0.474 0.000 1.069 149 M CA 2.688 57.292 55.300 -1.160 0.000 1.102 149 M CB -1.001 30.812 32.600 -1.311 0.000 1.336 149 M HN 0.621 nan 8.290 nan 0.000 0.404 150 E N -0.149 119.878 120.200 -0.288 0.000 2.569 150 E HA 0.320 4.670 4.350 0.000 0.000 0.205 150 E C 0.598 177.153 176.600 -0.074 0.000 1.006 150 E CA 0.422 56.739 56.400 -0.139 0.000 0.985 150 E CB 0.026 29.650 29.700 -0.127 0.000 1.060 150 E HN 0.718 nan 8.360 nan 0.000 0.460 151 K N 0.777 121.140 120.400 -0.062 0.000 3.202 151 K HA 0.289 4.609 4.320 0.000 0.000 0.206 151 K C -0.380 176.235 176.600 0.024 0.000 1.142 151 K CA -0.387 55.888 56.287 -0.020 0.000 0.979 151 K CB -0.729 31.752 32.500 -0.031 0.000 0.863 151 K HN 0.074 nan 8.250 nan 0.000 0.479 152 C N 2.222 121.553 119.300 0.051 0.000 2.539 152 C HA 0.781 5.241 4.460 0.000 0.000 0.392 152 C C 0.242 175.266 174.990 0.058 0.000 1.269 152 C CA -0.017 59.052 59.018 0.085 0.000 2.250 152 C CB 0.254 28.068 27.740 0.124 0.000 2.584 152 C HN 0.948 nan 8.230 nan 0.000 0.589 153 D N -0.244 120.190 120.400 0.057 0.000 2.851 153 D HA 0.346 4.986 4.640 0.000 0.000 0.339 153 D C 0.533 176.857 176.300 0.040 0.000 1.347 153 D CA 0.007 54.032 54.000 0.041 0.000 0.888 153 D CB 0.126 40.945 40.800 0.031 0.000 1.431 153 D HN 0.332 nan 8.370 nan 0.000 0.509 154 E N -1.343 118.876 120.200 0.031 0.000 2.331 154 E HA -0.074 4.276 4.350 0.000 0.000 0.199 154 E C 1.546 178.163 176.600 0.028 0.000 1.008 154 E CA 2.452 58.868 56.400 0.027 0.000 0.843 154 E CB -1.534 28.178 29.700 0.021 0.000 0.761 154 E HN 0.659 nan 8.360 nan 0.000 0.507 155 N N -1.145 117.574 118.700 0.032 0.000 2.516 155 N HA 0.500 5.240 4.740 0.000 0.000 0.197 155 N C 0.864 176.401 175.510 0.045 0.000 1.064 155 N CA 0.738 53.808 53.050 0.033 0.000 0.866 155 N CB 0.523 39.027 38.487 0.028 0.000 1.255 155 N HN 1.039 nan 8.380 nan 0.000 0.447 156 I N 0.399 121.001 120.570 0.053 0.000 2.509 156 I HA 0.853 5.023 4.170 0.000 0.000 0.293 156 I C -1.044 175.128 176.117 0.091 0.000 1.020 156 I CA -1.329 60.014 61.300 0.073 0.000 1.088 156 I CB 1.066 39.109 38.000 0.072 0.000 1.267 156 I HN 0.398 nan 8.210 nan 0.000 0.430 157 L N 5.743 127.031 121.223 0.109 0.000 2.446 157 L HA 0.753 5.093 4.340 0.000 0.000 0.268 157 L C -1.063 175.910 176.870 0.172 0.000 0.975 157 L CA -0.674 54.242 54.840 0.128 0.000 0.848 157 L CB 1.507 43.612 42.059 0.077 0.000 1.225 157 L HN 0.881 nan 8.230 nan 0.000 0.410 158 W N 7.571 128.889 121.300 0.030 0.000 2.417 158 W HA 0.649 5.309 4.660 0.000 0.000 0.317 158 W C -1.461 175.082 176.519 0.039 0.000 1.121 158 W CA -0.671 56.693 57.345 0.033 0.000 1.208 158 W CB 1.322 30.798 29.460 0.027 0.000 1.253 158 W HN 0.547 nan 8.180 nan 0.000 0.533 159 L N 3.349 124.000 121.223 -0.953 0.000 2.371 159 L HA 0.551 4.891 4.340 0.000 0.000 0.262 159 L C 0.222 176.219 176.870 -1.455 0.000 1.006 159 L CA -0.854 53.401 54.840 -0.975 0.000 0.818 159 L CB 1.819 43.653 42.059 -0.376 0.000 1.354 159 L HN 0.549 nan 8.230 nan 0.000 0.415 160 D N -0.719 119.102 120.400 -0.965 0.000 2.336 160 D HA -0.083 4.557 4.640 0.000 0.000 0.229 160 D C 0.100 176.309 176.300 -0.153 0.000 1.061 160 D CA 0.502 54.174 54.000 -0.546 0.000 0.875 160 D CB -0.480 40.255 40.800 -0.109 0.000 0.904 160 D HN 0.659 nan 8.370 nan 0.000 0.525 161 Y N 0.653 120.764 120.300 -0.314 0.000 2.691 161 Y HA 0.327 4.877 4.550 0.000 0.000 0.338 161 Y C 1.717 177.526 175.900 -0.152 0.000 1.148 161 Y CA -0.629 57.361 58.100 -0.184 0.000 1.430 161 Y CB 0.344 38.706 38.460 -0.164 0.000 1.303 161 Y HN 0.003 nan 8.280 nan 0.000 0.499 162 K N 2.160 122.551 120.400 -0.016 0.000 2.147 162 K HA -0.240 4.080 4.320 0.000 0.000 0.205 162 K C 1.099 177.559 176.600 -0.233 0.000 1.049 162 K CA 1.766 57.993 56.287 -0.099 0.000 0.936 162 K CB -1.425 31.081 32.500 0.009 0.000 0.722 162 K HN 0.812 nan 8.250 nan 0.000 0.446 163 N N 0.444 118.913 118.700 -0.385 0.000 2.295 163 N HA 0.291 5.031 4.740 0.000 0.000 0.221 163 N C 1.243 176.279 175.510 -0.791 0.000 1.129 163 N CA 0.334 53.132 53.050 -0.420 0.000 0.836 163 N CB -0.392 37.995 38.487 -0.167 0.000 1.040 163 N HN 0.509 nan 8.380 nan 0.000 0.494 164 I N -0.960 118.959 120.570 -1.085 0.000 3.164 164 I HA -0.172 3.998 4.170 0.000 0.000 0.278 164 I C 1.178 177.065 176.117 -0.384 0.000 1.320 164 I CA 0.953 61.702 61.300 -0.919 0.000 1.422 164 I CB -0.208 37.460 38.000 -0.554 0.000 1.066 164 I HN 0.494 nan 8.210 nan 0.000 0.503 165 C N 0.624 119.745 119.300 -0.297 0.000 2.518 165 C HA 0.054 4.514 4.460 0.000 0.000 0.283 165 C C 3.016 177.929 174.990 -0.130 0.000 1.351 165 C CA 0.877 59.791 59.018 -0.174 0.000 1.745 165 C CB -0.589 27.073 27.740 -0.129 0.000 2.107 165 C HN 0.589 nan 8.230 nan 0.000 0.502 166 K N 0.385 120.708 120.400 -0.127 0.000 2.211 166 K HA 0.168 4.488 4.320 0.000 0.000 0.203 166 K C 1.659 178.225 176.600 -0.056 0.000 1.050 166 K CA 1.763 58.005 56.287 -0.076 0.000 0.945 166 K CB -1.188 31.277 32.500 -0.059 0.000 0.732 166 K HN 0.559 nan 8.250 nan 0.000 0.451 167 V N -0.338 119.537 119.914 -0.065 0.000 3.354 167 V HA 0.565 4.685 4.120 0.000 0.000 0.258 167 V C 1.647 177.729 176.094 -0.021 0.000 1.159 167 V CA 0.935 63.227 62.300 -0.013 0.000 1.125 167 V CB -0.557 31.302 31.823 0.061 0.000 0.774 167 V HN 0.480 nan 8.190 nan 0.000 0.464 168 V N -0.312 119.569 119.914 -0.054 0.000 3.336 168 V HA 0.796 4.916 4.120 0.000 0.000 0.304 168 V C 0.153 176.213 176.094 -0.056 0.000 1.073 168 V CA -0.543 61.725 62.300 -0.054 0.000 1.074 168 V CB 1.230 33.004 31.823 -0.081 0.000 1.161 168 V HN 0.350 nan 8.190 nan 0.000 0.460 169 E N 0.013 120.180 120.200 -0.055 0.000 2.423 169 E HA 0.631 4.981 4.350 0.000 0.000 0.280 169 E C -0.800 175.764 176.600 -0.060 0.000 1.030 169 E CA 0.064 56.431 56.400 -0.055 0.000 0.812 169 E CB 1.353 31.029 29.700 -0.040 0.000 1.313 169 E HN 1.301 nan 8.360 nan 0.000 0.456 170 V N 0.654 120.532 119.914 -0.060 0.000 2.694 170 V HA 0.351 4.472 4.120 0.000 0.000 0.306 170 V C 1.376 177.441 176.094 -0.048 0.000 1.054 170 V CA 1.624 63.889 62.300 -0.060 0.000 1.161 170 V CB -0.371 31.420 31.823 -0.054 0.000 0.916 170 V HN 0.796 nan 8.190 nan 0.000 0.490 171 G N 2.397 111.167 108.800 -0.049 0.000 2.184 171 G HA2 0.031 3.991 3.960 0.000 0.000 0.264 171 G HA3 0.031 3.991 3.960 0.000 0.000 0.264 171 G C 0.674 175.550 174.900 -0.039 0.000 0.975 171 G CA 0.819 45.895 45.100 -0.041 0.000 0.642 171 G HN 2.576 nan 8.290 nan 0.000 0.536 172 S N -0.231 115.443 115.700 -0.043 0.000 2.572 172 S HA 0.791 5.261 4.470 0.000 0.000 0.279 172 S C 0.418 174.985 174.600 -0.055 0.000 1.341 172 S CA 1.459 59.638 58.200 -0.036 0.000 1.043 172 S CB 0.453 63.633 63.200 -0.034 0.000 0.887 172 S HN 1.768 nan 8.310 nan 0.000 0.516 173 K N 1.389 121.761 120.400 -0.047 0.000 2.118 173 K HA 0.860 5.180 4.320 0.000 0.000 0.254 173 K C -0.740 175.769 176.600 -0.153 0.000 0.961 173 K CA -0.500 55.705 56.287 -0.136 0.000 0.876 173 K CB 0.704 33.119 32.500 -0.142 0.000 1.077 173 K HN 0.732 nan 8.250 nan 0.000 0.440 174 I N 1.392 121.770 120.570 -0.320 0.000 2.569 174 I HA 0.446 4.616 4.170 0.000 0.000 0.290 174 I C -1.391 174.499 176.117 -0.377 0.000 1.088 174 I CA -1.092 60.089 61.300 -0.199 0.000 1.047 174 I CB 2.031 39.966 38.000 -0.108 0.000 1.237 174 I HN 0.698 nan 8.210 nan 0.000 0.421 175 Y N 4.406 124.712 120.300 0.010 0.000 2.468 175 Y HA 0.735 5.285 4.550 0.000 0.000 0.342 175 Y C -0.198 175.715 175.900 0.021 0.000 1.021 175 Y CA -0.976 57.134 58.100 0.017 0.000 1.079 175 Y CB 2.127 40.600 38.460 0.023 0.000 1.226 175 Y HN 0.122 nan 8.280 nan 0.000 0.460 176 V N 1.513 121.526 119.914 0.165 0.000 2.709 176 V HA 0.364 4.484 4.120 0.000 0.000 0.308 176 V C -1.021 175.140 176.094 0.112 0.000 1.062 176 V CA -1.211 61.155 62.300 0.110 0.000 0.901 176 V CB 1.729 33.592 31.823 0.066 0.000 1.003 176 V HN 0.833 nan 8.190 nan 0.000 0.425 177 D N 3.703 124.163 120.400 0.099 0.000 4.044 177 D HA -0.168 4.472 4.640 0.000 0.000 0.242 177 D C 0.452 176.804 176.300 0.087 0.000 1.076 177 D CA 1.289 55.342 54.000 0.088 0.000 1.171 177 D CB -0.723 40.122 40.800 0.075 0.000 0.866 177 D HN 1.040 nan 8.370 nan 0.000 0.413 178 D N 2.180 122.630 120.400 0.083 0.000 2.782 178 D HA -0.192 4.448 4.640 0.000 0.000 0.231 178 D C 1.148 177.484 176.300 0.060 0.000 1.163 178 D CA 3.049 57.088 54.000 0.064 0.000 0.680 178 D CB -1.238 39.594 40.800 0.053 0.000 1.062 178 D HN 1.480 nan 8.370 nan 0.000 0.425 179 G N -1.445 107.415 108.800 0.099 0.000 2.203 179 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 179 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 179 G C 1.138 176.146 174.900 0.179 0.000 1.012 179 G CA 0.617 45.802 45.100 0.141 0.000 0.749 179 G HN 0.559 nan 8.290 nan 0.000 0.512 180 L N -0.915 120.388 121.223 0.132 0.000 2.209 180 L HA 0.316 4.657 4.340 0.000 0.000 0.207 180 L C 1.634 178.575 176.870 0.119 0.000 1.094 180 L CA 0.573 55.478 54.840 0.109 0.000 0.790 180 L CB -0.017 42.085 42.059 0.073 0.000 0.932 180 L HN 0.278 nan 8.230 nan 0.000 0.447 181 I N 0.373 121.014 120.570 0.117 0.000 2.331 181 I HA 0.121 4.291 4.170 0.000 0.000 0.292 181 I C 0.121 176.276 176.117 0.064 0.000 0.998 181 I CA -0.124 61.222 61.300 0.077 0.000 1.267 181 I CB 1.378 39.408 38.000 0.051 0.000 1.386 181 I HN 0.079 nan 8.210 nan 0.000 0.476 182 S N 7.183 122.872 115.700 -0.020 0.000 2.536 182 S HA 0.847 5.317 4.470 0.000 0.000 0.298 182 S C -0.789 173.679 174.600 -0.220 0.000 1.083 182 S CA -0.879 57.172 58.200 -0.248 0.000 0.995 182 S CB 2.025 65.057 63.200 -0.279 0.000 1.058 182 S HN 0.453 nan 8.310 nan 0.000 0.488 183 L N 0.993 122.032 121.223 -0.307 0.000 2.371 183 L HA 0.836 5.176 4.340 0.000 0.000 0.262 183 L C 0.048 176.801 176.870 -0.195 0.000 1.006 183 L CA -0.833 53.895 54.840 -0.187 0.000 0.818 183 L CB 2.041 44.019 42.059 -0.134 0.000 1.354 183 L HN 0.894 nan 8.230 nan 0.000 0.415 184 Q N 1.391 121.116 119.800 -0.124 0.000 2.337 184 Q HA 0.798 5.138 4.340 0.000 0.000 0.266 184 Q C -0.468 175.482 176.000 -0.083 0.000 1.023 184 Q CA -0.212 55.530 55.803 -0.102 0.000 0.829 184 Q CB 1.727 30.420 28.738 -0.075 0.000 1.306 184 Q HN 0.652 nan 8.270 nan 0.000 0.449 192 F N -2.013 117.912 119.950 -0.041 0.000 2.770 192 F HA 0.779 5.306 4.527 0.000 0.000 0.313 192 F C -2.346 173.431 175.800 -0.039 0.000 1.154 192 F CA -2.227 55.753 58.000 -0.035 0.000 0.923 192 F CB 0.984 39.976 39.000 -0.014 0.000 1.301 192 F HN 0.079 nan 8.300 nan 0.000 0.449 193 L N 2.920 124.050 121.223 -0.154 0.000 2.409 193 L HA 0.739 5.079 4.340 0.000 0.000 0.272 193 L C -1.042 175.751 176.870 -0.129 0.000 0.980 193 L CA -1.300 53.391 54.840 -0.249 0.000 0.826 193 L CB 1.932 43.899 42.059 -0.154 0.000 1.268 193 L HN 0.791 nan 8.230 nan 0.000 0.407 194 V N 3.068 122.880 119.914 -0.171 0.000 2.427 194 V HA 0.788 4.908 4.120 0.000 0.000 0.286 194 V C 0.040 176.094 176.094 -0.066 0.000 1.034 194 V CA 0.234 62.498 62.300 -0.059 0.000 0.893 194 V CB 1.799 33.603 31.823 -0.031 0.000 0.982 194 V HN 0.947 nan 8.190 nan 0.000 0.452 195 T N 2.409 116.940 114.554 -0.039 0.000 2.838 195 T HA 0.881 5.231 4.350 0.000 0.000 0.292 195 T C -0.485 174.195 174.700 -0.034 0.000 1.113 195 T CA 0.000 62.072 62.100 -0.047 0.000 1.008 195 T CB 1.795 70.629 68.868 -0.057 0.000 1.259 195 T HN 1.156 nan 8.240 nan 0.000 0.520 196 E N 0.203 120.379 120.200 -0.041 0.000 2.222 196 E HA 0.618 4.968 4.350 0.000 0.000 0.267 196 E C -0.389 176.187 176.600 -0.040 0.000 0.884 196 E CA -1.093 55.288 56.400 -0.032 0.000 0.764 196 E CB 1.637 31.320 29.700 -0.029 0.000 1.169 196 E HN 0.841 nan 8.360 nan 0.000 0.413 197 V N 2.629 122.526 119.914 -0.028 0.000 2.400 197 V HA 0.368 4.488 4.120 0.000 0.000 0.263 197 V C 1.767 177.843 176.094 -0.030 0.000 1.026 197 V CA 1.338 63.620 62.300 -0.030 0.000 1.077 197 V CB -0.195 31.620 31.823 -0.013 0.000 1.054 197 V HN 1.043 nan 8.190 nan 0.000 0.477 198 E N 4.149 124.321 120.200 -0.048 0.000 2.427 198 E HA -0.003 4.347 4.350 0.000 0.000 0.196 198 E C 0.840 177.431 176.600 -0.016 0.000 1.028 198 E CA 0.784 57.162 56.400 -0.037 0.000 0.864 198 E CB 0.095 29.760 29.700 -0.058 0.000 0.813 198 E HN 0.718 nan 8.360 nan 0.000 0.514 199 N N -1.152 117.540 118.700 -0.014 0.000 2.648 199 N HA 0.344 5.084 4.740 0.000 0.000 0.272 199 N C -0.367 175.151 175.510 0.013 0.000 1.118 199 N CA 0.246 53.302 53.050 0.010 0.000 0.973 199 N CB 1.225 39.732 38.487 0.033 0.000 1.565 199 N HN 0.190 nan 8.380 nan 0.000 0.542 200 G N 0.435 109.245 108.800 0.016 0.000 2.537 200 G HA2 0.812 4.772 3.960 0.000 0.000 0.297 200 G HA3 0.812 4.772 3.960 0.000 0.000 0.297 200 G C -0.023 174.892 174.900 0.025 0.000 1.310 200 G CA -0.058 45.052 45.100 0.017 0.000 1.027 200 G HN 0.933 nan 8.290 nan 0.000 0.505 201 G N -1.770 107.045 108.800 0.024 0.000 2.350 201 G HA2 0.509 4.469 3.960 0.000 0.000 0.304 201 G HA3 0.509 4.469 3.960 0.000 0.000 0.304 201 G C -0.279 174.637 174.900 0.027 0.000 1.421 201 G CA 0.205 45.321 45.100 0.027 0.000 0.934 201 G HN 1.621 nan 8.290 nan 0.000 0.632 202 S N -1.075 114.641 115.700 0.027 0.000 2.576 202 S HA 0.612 5.082 4.470 0.000 0.000 0.276 202 S C -0.167 174.452 174.600 0.032 0.000 1.339 202 S CA -0.116 58.100 58.200 0.027 0.000 1.039 202 S CB 1.404 64.619 63.200 0.024 0.000 0.902 202 S HN 1.876 nan 8.310 nan 0.000 0.516 203 L N 3.414 124.657 121.223 0.033 0.000 2.356 203 L HA 0.828 5.168 4.340 0.000 0.000 0.277 203 L C 0.233 177.126 176.870 0.040 0.000 0.996 203 L CA 0.033 54.897 54.840 0.039 0.000 0.822 203 L CB 1.286 43.369 42.059 0.041 0.000 1.256 203 L HN 0.949 nan 8.230 nan 0.000 0.413 204 G N 2.348 111.174 108.800 0.044 0.000 2.671 204 G HA2 0.557 4.517 3.960 0.000 0.000 0.275 204 G HA3 0.557 4.517 3.960 0.000 0.000 0.275 204 G C -0.979 173.954 174.900 0.054 0.000 1.368 204 G CA -0.659 44.466 45.100 0.042 0.000 1.044 204 G HN 0.623 nan 8.290 nan 0.000 0.543 205 S N -0.346 115.386 115.700 0.052 0.000 2.585 205 S HA 0.382 4.852 4.470 0.000 0.000 0.277 205 S C -0.198 174.454 174.600 0.088 0.000 1.241 205 S CA -0.506 57.736 58.200 0.070 0.000 1.041 205 S CB 1.122 64.354 63.200 0.053 0.000 0.987 205 S HN 0.550 nan 8.310 nan 0.000 0.512 206 K N 0.690 121.162 120.400 0.120 0.000 3.419 206 K HA -0.151 4.169 4.320 0.000 0.000 0.272 206 K C -0.707 175.972 176.600 0.132 0.000 0.973 206 K CA 0.489 56.860 56.287 0.140 0.000 0.749 206 K CB -1.014 31.575 32.500 0.148 0.000 1.403 206 K HN 0.306 nan 8.250 nan 0.000 0.456 207 K N 0.409 120.875 120.400 0.110 0.000 2.098 207 K HA 0.299 4.619 4.320 0.000 0.000 0.258 207 K C 0.855 177.512 176.600 0.095 0.000 0.973 207 K CA -0.244 56.104 56.287 0.103 0.000 0.898 207 K CB 1.238 33.789 32.500 0.086 0.000 1.057 207 K HN 0.342 nan 8.250 nan 0.000 0.447 208 G N 0.480 109.341 108.800 0.101 0.000 2.398 208 G HA2 0.318 4.278 3.960 0.000 0.000 0.246 208 G HA3 0.318 4.278 3.960 0.000 0.000 0.246 208 G C -0.562 174.386 174.900 0.080 0.000 1.289 208 G CA -0.337 44.817 45.100 0.091 0.000 0.869 208 G HN 0.218 nan 8.290 nan 0.000 0.543 209 V N 2.996 122.941 119.914 0.052 0.000 2.540 209 V HA 0.348 4.468 4.120 0.000 0.000 0.302 209 V C -0.416 175.705 176.094 0.045 0.000 1.035 209 V CA -1.006 61.326 62.300 0.053 0.000 0.873 209 V CB 1.899 33.735 31.823 0.021 0.000 0.992 209 V HN 0.790 nan 8.190 nan 0.000 0.428 210 N N 3.748 122.512 118.700 0.106 0.000 2.319 210 N HA 0.722 5.462 4.740 0.000 0.000 0.305 210 N C -1.031 174.565 175.510 0.142 0.000 1.103 210 N CA -0.623 52.486 53.050 0.099 0.000 0.815 210 N CB 2.144 40.697 38.487 0.110 0.000 1.288 210 N HN 0.561 nan 8.380 nan 0.000 0.493 211 L N 2.092 123.365 121.223 0.083 0.000 2.502 211 L HA 0.457 4.797 4.340 0.000 0.000 0.247 211 L C -2.405 174.515 176.870 0.083 0.000 1.180 211 L CA -1.691 53.204 54.840 0.091 0.000 0.956 211 L CB 0.731 42.826 42.059 0.061 0.000 1.282 211 L HN 0.264 nan 8.230 nan 0.000 0.470 212 P HA 0.092 nan 4.420 nan 0.000 0.267 212 P C 1.083 178.416 177.300 0.055 0.000 1.200 212 P CA 0.572 63.722 63.100 0.083 0.000 0.772 212 P CB 0.895 32.657 31.700 0.102 0.000 0.855 213 G N 0.848 109.659 108.800 0.018 0.000 2.196 213 G HA2 -0.169 3.791 3.960 0.000 0.000 0.268 213 G HA3 -0.169 3.791 3.960 0.000 0.000 0.268 213 G C 0.361 175.257 174.900 -0.006 0.000 0.975 213 G CA 0.241 45.332 45.100 -0.015 0.000 0.648 213 G HN 0.886 nan 8.290 nan 0.000 0.538 214 A N -0.470 122.357 122.820 0.012 0.000 2.320 214 A HA 0.944 5.264 4.320 0.000 0.000 0.334 214 A C 0.365 177.958 177.584 0.015 0.000 1.147 214 A CA 0.448 52.495 52.037 0.016 0.000 0.820 214 A CB 1.527 20.547 19.000 0.033 0.000 1.218 214 A HN 1.940 nan 8.150 nan 0.000 0.482 215 A N 1.839 124.671 122.820 0.019 0.000 2.366 215 A HA 0.542 4.862 4.320 0.000 0.000 0.322 215 A C -0.262 177.343 177.584 0.035 0.000 1.397 215 A CA -0.317 51.731 52.037 0.018 0.000 0.984 215 A CB -0.400 18.609 19.000 0.015 0.000 1.149 215 A HN 0.887 nan 8.150 nan 0.000 0.540 216 V N 3.514 123.426 119.914 -0.003 0.000 2.455 216 V HA 0.092 4.212 4.120 0.000 0.000 0.273 216 V C 0.622 176.692 176.094 -0.039 0.000 1.045 216 V CA 0.190 62.467 62.300 -0.037 0.000 0.976 216 V CB 1.008 32.692 31.823 -0.231 0.000 0.993 216 V HN 0.979 nan 8.190 nan 0.000 0.475 217 D N 3.755 124.189 120.400 0.057 0.000 2.336 217 D HA 0.096 4.736 4.640 0.000 0.000 0.228 217 D C 0.339 176.645 176.300 0.010 0.000 1.120 217 D CA -0.151 53.878 54.000 0.048 0.000 0.839 217 D CB -0.112 40.745 40.800 0.094 0.000 0.932 217 D HN 0.426 nan 8.370 nan 0.000 0.509 218 L N 0.263 121.432 121.223 -0.090 0.000 2.464 218 L HA 0.305 4.645 4.340 0.000 0.000 0.264 218 L C -1.731 175.105 176.870 -0.056 0.000 1.199 218 L CA -1.797 52.981 54.840 -0.103 0.000 0.818 218 L CB 0.011 41.927 42.059 -0.239 0.000 1.102 218 L HN -0.080 nan 8.230 nan 0.000 0.473 219 P HA 0.127 nan 4.420 nan 0.000 0.275 219 P C -0.110 177.187 177.300 -0.005 0.000 1.228 219 P CA -0.355 62.741 63.100 -0.006 0.000 0.786 219 P CB 1.103 32.808 31.700 0.008 0.000 0.927 220 A N 2.597 125.422 122.820 0.009 0.000 1.933 220 A HA -0.005 4.315 4.320 0.000 0.000 0.218 220 A C 0.739 178.342 177.584 0.033 0.000 1.175 220 A CA 1.371 53.423 52.037 0.025 0.000 0.628 220 A CB -0.494 18.521 19.000 0.024 0.000 0.814 220 A HN 0.423 nan 8.150 nan 0.000 0.444 221 V N 1.354 121.283 119.914 0.026 0.000 2.357 221 V HA 0.362 4.482 4.120 0.000 0.000 0.281 221 V C 0.234 176.345 176.094 0.028 0.000 1.015 221 V CA -0.279 62.038 62.300 0.029 0.000 0.827 221 V CB 0.812 32.651 31.823 0.027 0.000 1.018 221 V HN 0.531 nan 8.190 nan 0.000 0.432 222 S N 2.565 118.284 115.700 0.030 0.000 2.661 222 S HA 0.245 4.715 4.470 0.000 0.000 0.265 222 S C 1.124 175.747 174.600 0.037 0.000 1.225 222 S CA 0.192 58.410 58.200 0.030 0.000 0.986 222 S CB 1.582 64.799 63.200 0.029 0.000 1.008 222 S HN 0.488 nan 8.310 nan 0.000 0.565 223 E N 0.411 120.634 120.200 0.038 0.000 2.058 223 E HA -0.160 4.190 4.350 0.000 0.000 0.194 223 E C 2.038 178.668 176.600 0.050 0.000 0.997 223 E CA 1.698 58.123 56.400 0.041 0.000 0.801 223 E CB -0.670 29.052 29.700 0.037 0.000 0.746 223 E HN 0.760 nan 8.360 nan 0.000 0.450 224 K N 0.322 120.755 120.400 0.054 0.000 2.026 224 K HA -0.221 4.099 4.320 0.000 0.000 0.208 224 K C 1.862 178.517 176.600 0.091 0.000 1.048 224 K CA 1.936 58.267 56.287 0.072 0.000 0.929 224 K CB -0.246 32.298 32.500 0.073 0.000 0.713 224 K HN 0.151 nan 8.250 nan 0.000 0.439 225 D N 0.995 121.437 120.400 0.068 0.000 2.123 225 D HA -0.186 4.454 4.640 0.000 0.000 0.196 225 D C 1.988 178.310 176.300 0.037 0.000 0.992 225 D CA 1.323 55.352 54.000 0.049 0.000 0.833 225 D CB -0.232 40.592 40.800 0.039 0.000 0.954 225 D HN 0.338 nan 8.370 nan 0.000 0.455 226 I N 0.808 121.405 120.570 0.045 0.000 2.163 226 I HA -0.279 3.891 4.170 0.000 0.000 0.243 226 I C 2.446 178.603 176.117 0.067 0.000 1.085 226 I CA 1.042 62.368 61.300 0.044 0.000 1.347 226 I CB -0.165 37.862 38.000 0.044 0.000 1.044 226 I HN -0.062 nan 8.210 nan 0.000 0.408 227 Q N 0.402 120.264 119.800 0.103 0.000 2.119 227 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 227 Q C 1.815 177.956 176.000 0.234 0.000 0.972 227 Q CA 1.370 57.278 55.803 0.174 0.000 0.847 227 Q CB -0.479 28.364 28.738 0.175 0.000 0.903 227 Q HN 0.504 nan 8.270 nan 0.000 0.433 228 D N 0.362 120.871 120.400 0.182 0.000 2.117 228 D HA -0.109 4.531 4.640 0.000 0.000 0.197 228 D C 2.105 178.331 176.300 -0.122 0.000 0.987 228 D CA 0.724 54.740 54.000 0.027 0.000 0.829 228 D CB -0.163 40.607 40.800 -0.049 0.000 0.961 228 D HN 0.204 nan 8.370 nan 0.000 0.460 229 L N 0.530 121.708 121.223 -0.076 0.000 2.056 229 L HA -0.137 4.203 4.340 0.000 0.000 0.207 229 L C 2.358 179.199 176.870 -0.047 0.000 1.078 229 L CA 0.931 55.716 54.840 -0.092 0.000 0.749 229 L CB -0.232 41.794 42.059 -0.054 0.000 0.901 229 L HN -0.079 nan 8.230 nan 0.000 0.433 230 K N -0.255 120.156 120.400 0.018 0.000 2.057 230 K HA -0.171 4.149 4.320 0.000 0.000 0.206 230 K C 2.043 178.669 176.600 0.043 0.000 1.050 230 K CA 1.390 57.698 56.287 0.036 0.000 0.935 230 K CB -0.631 31.914 32.500 0.075 0.000 0.715 230 K HN 0.178 nan 8.250 nan 0.000 0.439 231 F N 1.688 121.583 119.950 -0.091 0.000 2.171 231 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 231 F C 2.047 177.754 175.800 -0.156 0.000 1.090 231 F CA 1.767 59.682 58.000 -0.141 0.000 1.293 231 F CB -0.579 38.197 39.000 -0.373 0.000 1.013 231 F HN 0.055 nan 8.300 nan 0.000 0.486 232 G N 0.068 108.762 108.800 -0.177 0.000 2.418 232 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 232 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 232 G C 1.735 176.500 174.900 -0.225 0.000 1.158 232 G CA 1.186 46.127 45.100 -0.265 0.000 0.771 232 G HN 0.342 nan 8.290 nan 0.000 0.545 233 V N 0.511 120.334 119.914 -0.152 0.000 2.295 233 V HA -0.191 3.929 4.120 0.000 0.000 0.246 233 V C 2.871 178.884 176.094 -0.134 0.000 1.049 233 V CA 2.268 64.500 62.300 -0.113 0.000 1.024 233 V CB -0.622 31.161 31.823 -0.066 0.000 0.648 233 V HN 0.523 nan 8.190 nan 0.000 0.447 234 E N -0.763 119.341 120.200 -0.160 0.000 2.110 234 E HA -0.234 4.116 4.350 0.000 0.000 0.193 234 E C 2.081 178.540 176.600 -0.235 0.000 0.988 234 E CA 1.282 57.583 56.400 -0.165 0.000 0.804 234 E CB -0.274 29.343 29.700 -0.139 0.000 0.745 234 E HN 0.712 nan 8.360 nan 0.000 0.458 235 Q N -0.240 119.334 119.800 -0.377 0.000 2.444 235 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 235 Q C 0.441 176.322 176.000 -0.198 0.000 0.948 235 Q CA 0.920 56.509 55.803 -0.358 0.000 0.946 235 Q CB 0.056 28.455 28.738 -0.565 0.000 1.027 235 Q HN 0.491 nan 8.270 nan 0.000 0.513 236 D N 0.015 120.320 120.400 -0.158 0.000 2.746 236 D HA -0.143 4.497 4.640 0.000 0.000 0.236 236 D C -0.232 176.017 176.300 -0.086 0.000 1.129 236 D CA 0.589 54.531 54.000 -0.098 0.000 0.691 236 D CB -1.319 39.440 40.800 -0.068 0.000 1.077 236 D HN 0.162 nan 8.370 nan 0.000 0.432 237 V N -2.673 117.174 119.914 -0.112 0.000 3.096 237 V HA 0.278 4.398 4.120 0.000 0.000 0.306 237 V C 1.426 177.477 176.094 -0.072 0.000 1.088 237 V CA 0.354 62.595 62.300 -0.099 0.000 1.129 237 V CB 1.262 33.001 31.823 -0.140 0.000 1.014 237 V HN 0.035 nan 8.190 nan 0.000 0.486 238 D N 2.537 122.902 120.400 -0.058 0.000 2.271 238 D HA 0.157 4.797 4.640 0.000 0.000 0.206 238 D C 0.652 176.936 176.300 -0.027 0.000 0.967 238 D CA 1.502 55.490 54.000 -0.021 0.000 0.867 238 D CB 0.413 41.221 40.800 0.014 0.000 0.960 238 D HN 0.829 nan 8.370 nan 0.000 0.509 239 M N -1.364 118.185 119.600 -0.086 0.000 2.603 239 M HA 0.455 4.935 4.480 0.000 0.000 0.275 239 M C -1.847 174.335 176.300 -0.196 0.000 1.226 239 M CA -0.901 54.349 55.300 -0.083 0.000 0.870 239 M CB 2.778 35.375 32.600 -0.005 0.000 1.716 239 M HN -0.429 nan 8.290 nan 0.000 0.482 240 V N 2.202 122.048 119.914 -0.113 0.000 2.555 240 V HA 0.588 4.708 4.120 0.000 0.000 0.302 240 V C -1.268 174.872 176.094 0.075 0.000 1.038 240 V CA -0.387 61.831 62.300 -0.137 0.000 0.887 240 V CB 1.926 33.700 31.823 -0.081 0.000 0.991 240 V HN 0.671 nan 8.190 nan 0.000 0.434 241 F N 3.173 123.094 119.950 -0.049 0.000 2.334 241 F HA 0.668 5.195 4.527 0.000 0.000 0.367 241 F C 0.628 176.395 175.800 -0.057 0.000 1.115 241 F CA -1.589 56.381 58.000 -0.050 0.000 1.116 241 F CB 1.045 40.019 39.000 -0.042 0.000 1.230 241 F HN 0.505 nan 8.300 nan 0.000 0.484 242 A N 2.742 125.636 122.820 0.122 0.000 2.269 242 A HA 0.554 4.874 4.320 0.000 0.000 0.302 242 A C 0.317 177.909 177.584 0.012 0.000 1.266 242 A CA -0.404 51.662 52.037 0.048 0.000 0.894 242 A CB 0.074 19.089 19.000 0.026 0.000 1.147 242 A HN 0.595 nan 8.150 nan 0.000 0.537 243 S N 1.309 117.013 115.700 0.006 0.000 2.564 243 S HA 0.417 4.887 4.470 0.000 0.000 0.278 243 S C -0.021 174.594 174.600 0.026 0.000 1.333 243 S CA 0.054 58.193 58.200 -0.102 0.000 1.048 243 S CB -0.438 62.711 63.200 -0.086 0.000 0.900 243 S HN 0.775 nan 8.310 nan 0.000 0.505 244 F N -0.092 119.856 119.950 -0.003 0.000 3.080 244 F HA -0.162 4.365 4.527 -0.000 0.000 0.292 244 F C 0.192 175.983 175.800 -0.016 0.000 0.891 244 F CA -0.315 57.678 58.000 -0.013 0.000 1.086 244 F CB -1.417 37.569 39.000 -0.022 0.000 1.095 244 F HN 0.409 nan 8.300 nan 0.000 0.633 245 I N 1.533 122.155 120.570 0.087 0.000 2.587 245 I HA -0.002 4.168 4.170 0.000 0.000 0.284 245 I C 1.507 177.651 176.117 0.046 0.000 1.134 245 I CA 0.667 61.993 61.300 0.043 0.000 1.410 245 I CB 0.868 38.862 38.000 -0.010 0.000 1.392 245 I HN 0.354 nan 8.210 nan 0.000 0.545 246 R N 5.468 125.992 120.500 0.039 0.000 2.225 246 R HA 0.151 4.491 4.340 0.000 0.000 0.194 246 R C 0.029 176.334 176.300 0.009 0.000 0.957 246 R CA 0.283 56.406 56.100 0.038 0.000 1.042 246 R CB 0.412 30.737 30.300 0.041 0.000 1.004 246 R HN 0.619 nan 8.270 nan 0.000 0.509 247 K N -2.057 118.331 120.400 -0.020 0.000 2.578 247 K HA 0.520 4.840 4.320 0.000 0.000 0.287 247 K C -0.028 176.511 176.600 -0.102 0.000 1.010 247 K CA -0.301 55.960 56.287 -0.044 0.000 0.889 247 K CB 1.077 33.566 32.500 -0.018 0.000 1.514 247 K HN -0.169 nan 8.250 nan 0.000 0.424 248 A N 0.871 123.613 122.820 -0.131 0.000 1.978 248 A HA -0.197 4.123 4.320 0.000 0.000 0.220 248 A C 2.130 179.469 177.584 -0.409 0.000 1.170 248 A CA 2.456 54.333 52.037 -0.267 0.000 0.636 248 A CB -1.158 17.734 19.000 -0.180 0.000 0.810 248 A HN 0.838 nan 8.150 nan 0.000 0.448 249 S N 0.165 115.778 115.700 -0.145 0.000 2.402 249 S HA -0.175 4.295 4.470 0.000 0.000 0.229 249 S C 1.361 175.936 174.600 -0.042 0.000 1.021 249 S CA 1.346 59.537 58.200 -0.015 0.000 0.974 249 S CB -0.504 62.732 63.200 0.061 0.000 0.800 249 S HN 0.505 nan 8.310 nan 0.000 0.484 250 D N 1.783 122.145 120.400 -0.064 0.000 2.123 250 D HA -0.057 4.583 4.640 0.000 0.000 0.196 250 D C 2.087 178.352 176.300 -0.059 0.000 0.992 250 D CA 1.141 55.119 54.000 -0.037 0.000 0.833 250 D CB -0.599 40.186 40.800 -0.025 0.000 0.954 250 D HN 0.374 nan 8.370 nan 0.000 0.455 251 V N 0.556 120.379 119.914 -0.152 0.000 2.358 251 V HA -0.231 3.889 4.120 0.000 0.000 0.246 251 V C 1.984 178.033 176.094 -0.074 0.000 1.047 251 V CA 1.658 63.868 62.300 -0.151 0.000 1.035 251 V CB -0.702 30.972 31.823 -0.249 0.000 0.658 251 V HN 0.330 nan 8.190 nan 0.000 0.452 252 H N 0.099 119.166 119.070 -0.006 0.000 2.353 252 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 252 H C 2.410 177.738 175.328 0.000 0.000 1.090 252 H CA 1.547 57.593 56.048 -0.003 0.000 1.327 252 H CB 0.067 29.827 29.762 -0.003 0.000 1.383 252 H HN 0.509 nan 8.280 nan 0.000 0.508 253 E N 0.405 120.671 120.200 0.110 0.000 2.118 253 E HA -0.148 4.202 4.350 0.000 0.000 0.195 253 E C 2.308 178.935 176.600 0.044 0.000 0.992 253 E CA 1.263 57.702 56.400 0.064 0.000 0.804 253 E CB 0.040 29.767 29.700 0.044 0.000 0.741 253 E HN 0.246 nan 8.360 nan 0.000 0.458 254 V N 1.006 120.940 119.914 0.033 0.000 2.358 254 V HA -0.228 3.892 4.120 0.000 0.000 0.246 254 V C 2.351 178.459 176.094 0.023 0.000 1.047 254 V CA 1.809 64.121 62.300 0.019 0.000 1.035 254 V CB -0.414 31.414 31.823 0.007 0.000 0.658 254 V HN 0.111 nan 8.190 nan 0.000 0.452 255 R N 1.248 121.773 120.500 0.042 0.000 2.105 255 R HA -0.160 4.180 4.340 0.000 0.000 0.239 255 R C 2.300 178.621 176.300 0.035 0.000 1.135 255 R CA 2.255 58.382 56.100 0.045 0.000 0.967 255 R CB -0.619 29.729 30.300 0.080 0.000 0.861 255 R HN 0.492 nan 8.270 nan 0.000 0.442 256 K N -0.260 120.165 120.400 0.041 0.000 2.025 256 K HA -0.003 4.317 4.320 0.000 0.000 0.207 256 K C 2.164 178.775 176.600 0.019 0.000 1.049 256 K CA 1.701 58.005 56.287 0.028 0.000 0.933 256 K CB -1.114 31.405 32.500 0.032 0.000 0.714 256 K HN 0.121 nan 8.250 nan 0.000 0.438 257 V N 1.553 121.478 119.914 0.019 0.000 2.343 257 V HA -0.230 3.890 4.120 0.000 0.000 0.247 257 V C 2.576 178.673 176.094 0.005 0.000 1.051 257 V CA 1.832 64.140 62.300 0.014 0.000 1.036 257 V CB -0.496 31.334 31.823 0.013 0.000 0.654 257 V HN 0.515 nan 8.190 nan 0.000 0.451 258 L N -0.201 121.023 121.223 0.000 0.000 2.191 258 L HA 0.080 4.420 4.340 0.000 0.000 0.212 258 L C 1.667 178.534 176.870 -0.004 0.000 1.103 258 L CA 0.965 55.800 54.840 -0.009 0.000 0.769 258 L CB -1.307 40.746 42.059 -0.011 0.000 0.908 258 L HN 0.589 nan 8.230 nan 0.000 0.438 259 G N 0.643 109.444 108.800 0.003 0.000 2.598 259 G HA2 -0.441 3.519 3.960 0.000 0.000 0.269 259 G HA3 -0.441 3.519 3.960 0.000 0.000 0.269 259 G C 0.561 175.460 174.900 -0.000 0.000 1.289 259 G CA 0.699 45.801 45.100 0.003 0.000 0.926 259 G HN 0.361 nan 8.290 nan 0.000 0.567 260 E N -0.100 120.099 120.200 -0.002 0.000 2.106 260 E HA -0.017 4.333 4.350 0.000 0.000 0.192 260 E C 2.402 178.998 176.600 -0.007 0.000 0.984 260 E CA 2.092 58.489 56.400 -0.004 0.000 0.806 260 E CB -0.221 29.476 29.700 -0.004 0.000 0.750 260 E HN 0.575 nan 8.360 nan 0.000 0.458 261 K N -0.958 119.437 120.400 -0.008 0.000 2.147 261 K HA -0.021 4.299 4.320 0.000 0.000 0.205 261 K C 1.528 178.117 176.600 -0.017 0.000 1.049 261 K CA 1.191 57.471 56.287 -0.013 0.000 0.936 261 K CB -0.106 32.385 32.500 -0.014 0.000 0.722 261 K HN 0.223 nan 8.250 nan 0.000 0.446 262 G N 1.127 109.918 108.800 -0.016 0.000 3.605 262 G HA2 -0.032 3.928 3.960 0.000 0.000 0.277 262 G HA3 -0.032 3.928 3.960 0.000 0.000 0.277 262 G C 0.787 175.682 174.900 -0.009 0.000 1.093 262 G CA -0.359 44.730 45.100 -0.019 0.000 0.821 262 G HN 0.252 nan 8.290 nan 0.000 0.532 263 K N -0.078 120.320 120.400 -0.004 0.000 2.209 263 K HA -0.029 4.291 4.320 0.000 0.000 0.204 263 K C 1.155 177.761 176.600 0.009 0.000 1.048 263 K CA 0.917 57.206 56.287 0.003 0.000 0.940 263 K CB -0.040 32.461 32.500 0.001 0.000 0.729 263 K HN 0.056 nan 8.250 nan 0.000 0.451 264 N N 0.850 119.553 118.700 0.006 0.000 2.336 264 N HA 0.137 4.877 4.740 0.000 0.000 0.189 264 N C 0.106 175.630 175.510 0.022 0.000 1.113 264 N CA 0.203 53.263 53.050 0.016 0.000 0.858 264 N CB 0.210 38.703 38.487 0.010 0.000 0.970 264 N HN 0.230 nan 8.380 nan 0.000 0.471 265 I N 2.011 122.587 120.570 0.009 0.000 2.471 265 I HA -0.005 4.165 4.170 0.000 0.000 0.286 265 I C 0.372 176.501 176.117 0.020 0.000 1.079 265 I CA -0.320 60.983 61.300 0.004 0.000 1.398 265 I CB 0.570 38.556 38.000 -0.023 0.000 1.403 265 I HN -0.335 nan 8.210 nan 0.000 0.530 266 K N 7.552 127.973 120.400 0.036 0.000 2.298 266 K HA 0.399 4.719 4.320 0.000 0.000 0.280 266 K C -0.374 176.254 176.600 0.047 0.000 1.032 266 K CA -0.116 56.203 56.287 0.054 0.000 0.958 266 K CB 0.909 33.456 32.500 0.078 0.000 0.978 266 K HN 0.503 nan 8.250 nan 0.000 0.472 267 I N 4.600 125.196 120.570 0.043 0.000 2.307 267 I HA 0.157 4.327 4.170 0.000 0.000 0.289 267 I C -0.048 176.098 176.117 0.049 0.000 1.021 267 I CA -0.753 60.572 61.300 0.042 0.000 1.224 267 I CB 0.739 38.751 38.000 0.019 0.000 1.376 267 I HN 0.180 nan 8.210 nan 0.000 0.470 268 I N 5.286 125.919 120.570 0.107 0.000 2.304 268 I HA 0.202 4.372 4.170 0.000 0.000 0.291 268 I C 0.504 176.635 176.117 0.023 0.000 1.018 268 I CA -0.146 61.192 61.300 0.063 0.000 1.260 268 I CB 1.085 39.155 38.000 0.116 0.000 1.390 268 I HN 0.448 nan 8.210 nan 0.000 0.475 269 S N 6.641 122.320 115.700 -0.037 0.000 2.499 269 S HA 0.279 4.749 4.470 0.000 0.000 0.275 269 S C 0.242 174.803 174.600 -0.065 0.000 1.257 269 S CA -0.595 57.577 58.200 -0.048 0.000 1.050 269 S CB 0.566 63.720 63.200 -0.076 0.000 0.937 269 S HN 0.353 nan 8.310 nan 0.000 0.490 270 K N 2.967 123.325 120.400 -0.070 0.000 2.248 270 K HA 0.330 4.650 4.320 0.000 0.000 0.281 270 K C -0.637 175.911 176.600 -0.086 0.000 1.054 270 K CA -0.418 55.801 56.287 -0.113 0.000 0.903 270 K CB 0.580 32.983 32.500 -0.163 0.000 1.077 270 K HN 0.409 nan 8.250 nan 0.000 0.474 271 I N 4.267 124.803 120.570 -0.056 0.000 2.291 271 I HA 0.081 4.251 4.170 0.000 0.000 0.290 271 I C 0.631 176.718 176.117 -0.050 0.000 1.050 271 I CA 0.214 61.507 61.300 -0.010 0.000 1.245 271 I CB 0.585 38.623 38.000 0.063 0.000 1.405 271 I HN 0.766 nan 8.210 nan 0.000 0.478 272 E N 4.314 124.494 120.200 -0.033 0.000 2.676 272 E HA 0.109 4.459 4.350 0.000 0.000 0.225 272 E C -0.412 176.241 176.600 0.089 0.000 0.944 272 E CA -0.187 56.192 56.400 -0.035 0.000 1.156 272 E CB 0.646 30.214 29.700 -0.221 0.000 1.117 272 E HN 0.715 nan 8.360 nan 0.000 0.523 273 N N -0.911 117.849 118.700 0.099 0.000 2.972 273 N HA 0.051 4.791 4.740 0.000 0.000 0.262 273 N C 0.393 175.954 175.510 0.085 0.000 1.478 273 N CA -0.721 52.400 53.050 0.119 0.000 0.841 273 N CB 0.459 39.045 38.487 0.164 0.000 1.512 273 N HN -0.205 nan 8.380 nan 0.000 0.548 274 H N -0.304 118.782 119.070 0.026 0.000 2.353 274 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 274 H C 1.018 176.358 175.328 0.019 0.000 1.090 274 H CA 2.075 58.129 56.048 0.010 0.000 1.327 274 H CB 0.308 30.072 29.762 0.003 0.000 1.383 274 H HN 0.819 nan 8.280 nan 0.000 0.508 275 E N -0.383 119.932 120.200 0.191 0.000 2.085 275 E HA -0.121 4.229 4.350 0.000 0.000 0.194 275 E C 2.393 179.035 176.600 0.070 0.000 0.994 275 E CA 0.965 57.447 56.400 0.135 0.000 0.801 275 E CB -0.300 29.460 29.700 0.100 0.000 0.743 275 E HN 0.577 nan 8.360 nan 0.000 0.453 276 G N 0.270 109.107 108.800 0.062 0.000 2.442 276 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 276 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 276 G C 1.625 176.572 174.900 0.079 0.000 1.141 276 G CA 0.919 46.056 45.100 0.062 0.000 0.763 276 G HN 0.223 nan 8.290 nan 0.000 0.554 277 V N 0.318 120.225 119.914 -0.012 0.000 2.307 277 V HA -0.109 4.011 4.120 0.000 0.000 0.245 277 V C 2.829 178.896 176.094 -0.045 0.000 1.045 277 V CA 1.792 64.046 62.300 -0.076 0.000 1.024 277 V CB -0.459 31.213 31.823 -0.252 0.000 0.651 277 V HN 0.293 nan 8.190 nan 0.000 0.449 278 R N 0.393 120.838 120.500 -0.092 0.000 2.094 278 R HA -0.143 4.197 4.340 0.000 0.000 0.239 278 R C 1.836 178.163 176.300 0.046 0.000 1.137 278 R CA 1.638 57.728 56.100 -0.016 0.000 0.943 278 R CB -0.141 30.198 30.300 0.066 0.000 0.850 278 R HN 0.462 nan 8.270 nan 0.000 0.433 279 R N -0.316 120.219 120.500 0.058 0.000 2.568 279 R HA 0.036 4.376 4.340 0.000 0.000 0.288 279 R C 1.175 177.503 176.300 0.047 0.000 1.077 279 R CA -0.325 55.801 56.100 0.045 0.000 1.102 279 R CB -0.075 30.238 30.300 0.022 0.000 1.278 279 R HN 0.195 nan 8.270 nan 0.000 0.560 280 F N 2.091 122.010 119.950 -0.052 0.000 2.126 280 F HA -0.208 4.318 4.527 -0.000 0.000 0.299 280 F C 1.489 177.260 175.800 -0.048 0.000 1.096 280 F CA 1.740 59.706 58.000 -0.058 0.000 1.255 280 F CB 0.200 39.157 39.000 -0.072 0.000 0.997 280 F HN 0.013 nan 8.300 nan 0.000 0.479 281 D N 0.316 120.717 120.400 0.001 0.000 2.117 281 D HA -0.218 4.422 4.640 0.000 0.000 0.197 281 D C 2.177 178.377 176.300 -0.166 0.000 0.987 281 D CA 1.752 55.705 54.000 -0.079 0.000 0.829 281 D CB -0.493 40.325 40.800 0.030 0.000 0.961 281 D HN 0.690 nan 8.370 nan 0.000 0.460 282 E N 0.490 120.618 120.200 -0.120 0.000 2.152 282 E HA -0.093 4.257 4.350 0.000 0.000 0.192 282 E C 2.220 178.717 176.600 -0.173 0.000 0.983 282 E CA 0.515 56.850 56.400 -0.109 0.000 0.818 282 E CB -0.380 29.285 29.700 -0.060 0.000 0.758 282 E HN 0.244 nan 8.360 nan 0.000 0.467 283 I N 0.835 121.263 120.570 -0.237 0.000 2.179 283 I HA -0.223 3.947 4.170 0.000 0.000 0.242 283 I C 2.548 178.462 176.117 -0.339 0.000 1.088 283 I CA 0.691 61.826 61.300 -0.276 0.000 1.357 283 I CB -0.251 37.589 38.000 -0.266 0.000 1.051 283 I HN 0.183 nan 8.210 nan 0.000 0.409 284 L N 0.940 121.841 121.223 -0.535 0.000 2.042 284 L HA -0.236 4.104 4.340 0.000 0.000 0.210 284 L C 2.474 179.203 176.870 -0.236 0.000 1.076 284 L CA 1.944 56.497 54.840 -0.479 0.000 0.749 284 L CB -0.850 40.819 42.059 -0.651 0.000 0.893 284 L HN 0.238 nan 8.230 nan 0.000 0.432 285 E N 0.081 120.169 120.200 -0.186 0.000 2.077 285 E HA -0.198 4.152 4.350 0.000 0.000 0.193 285 E C 1.946 178.510 176.600 -0.059 0.000 0.989 285 E CA 1.405 57.751 56.400 -0.090 0.000 0.800 285 E CB -0.124 29.541 29.700 -0.059 0.000 0.746 285 E HN 0.599 nan 8.360 nan 0.000 0.452 286 A N 0.372 123.140 122.820 -0.086 0.000 2.167 286 A HA 0.056 4.376 4.320 0.000 0.000 0.214 286 A C 1.206 178.758 177.584 -0.054 0.000 1.151 286 A CA 0.359 52.364 52.037 -0.054 0.000 0.735 286 A CB 0.079 18.962 19.000 -0.194 0.000 0.802 286 A HN 0.146 nan 8.150 nan 0.000 0.467 287 S N -0.246 115.404 115.700 -0.083 0.000 2.681 287 S HA 0.337 4.807 4.470 0.000 0.000 0.299 287 S C -0.086 174.494 174.600 -0.033 0.000 1.113 287 S CA -0.614 57.547 58.200 -0.065 0.000 1.013 287 S CB 1.248 64.386 63.200 -0.103 0.000 1.076 287 S HN 0.352 nan 8.310 nan 0.000 0.534 288 D N 0.600 120.993 120.400 -0.011 0.000 2.347 288 D HA 0.252 4.892 4.640 0.000 0.000 0.213 288 D C 0.846 177.128 176.300 -0.030 0.000 0.985 288 D CA 0.597 54.603 54.000 0.010 0.000 0.879 288 D CB 0.360 41.184 40.800 0.039 0.000 0.919 288 D HN 0.662 nan 8.370 nan 0.000 0.526 289 G N -0.234 108.533 108.800 -0.056 0.000 2.342 289 G HA2 0.408 4.368 3.960 0.000 0.000 0.297 289 G HA3 0.408 4.368 3.960 0.000 0.000 0.297 289 G C -1.921 172.926 174.900 -0.088 0.000 1.313 289 G CA -0.645 44.401 45.100 -0.091 0.000 0.830 289 G HN -0.067 nan 8.290 nan 0.000 0.506 290 I N 0.546 121.060 120.570 -0.093 0.000 2.686 290 I HA 0.505 4.675 4.170 0.000 0.000 0.295 290 I C -0.476 175.567 176.117 -0.123 0.000 1.114 290 I CA -0.640 60.621 61.300 -0.065 0.000 1.038 290 I CB 1.993 40.028 38.000 0.059 0.000 1.238 290 I HN 0.647 nan 8.210 nan 0.000 0.420 291 M N 5.786 125.297 119.600 -0.149 0.000 2.167 291 M HA 0.415 4.895 4.480 0.000 0.000 0.333 291 M C -1.138 175.087 176.300 -0.126 0.000 1.030 291 M CA -0.740 54.437 55.300 -0.205 0.000 0.963 291 M CB 1.520 33.919 32.600 -0.334 0.000 1.589 291 M HN 0.284 nan 8.290 nan 0.000 0.431 292 V N 5.394 125.239 119.914 -0.114 0.000 2.341 292 V HA 0.160 4.280 4.120 0.000 0.000 0.248 292 V C 0.660 176.690 176.094 -0.107 0.000 1.107 292 V CA -0.216 62.025 62.300 -0.098 0.000 1.069 292 V CB -0.249 31.519 31.823 -0.093 0.000 1.177 292 V HN 0.860 nan 8.190 nan 0.000 0.492 293 A N 5.985 128.737 122.820 -0.113 0.000 2.922 293 A HA 0.332 4.652 4.320 0.000 0.000 0.298 293 A C 1.447 178.975 177.584 -0.092 0.000 1.588 293 A CA -0.405 51.559 52.037 -0.123 0.000 1.288 293 A CB -0.314 18.582 19.000 -0.173 0.000 1.130 293 A HN 0.837 nan 8.150 nan 0.000 0.557 294 R N 1.405 121.863 120.500 -0.069 0.000 2.148 294 R HA -0.084 4.256 4.340 0.000 0.000 0.227 294 R C 2.211 178.490 176.300 -0.036 0.000 1.103 294 R CA 1.063 57.134 56.100 -0.049 0.000 0.983 294 R CB -0.074 30.205 30.300 -0.035 0.000 0.874 294 R HN 0.687 nan 8.270 nan 0.000 0.451 295 G N 1.925 110.705 108.800 -0.033 0.000 2.701 295 G HA2 -0.303 3.657 3.960 0.000 0.000 0.215 295 G HA3 -0.303 3.657 3.960 0.000 0.000 0.215 295 G C 0.969 175.863 174.900 -0.009 0.000 1.297 295 G CA 1.136 46.227 45.100 -0.016 0.000 0.807 295 G HN 0.194 nan 8.290 nan 0.000 0.608 296 D N 0.065 120.460 120.400 -0.007 0.000 2.123 296 D HA -0.114 4.526 4.640 0.000 0.000 0.196 296 D C 2.493 178.807 176.300 0.024 0.000 0.992 296 D CA 1.005 55.031 54.000 0.043 0.000 0.833 296 D CB -0.194 40.659 40.800 0.089 0.000 0.954 296 D HN 0.154 nan 8.370 nan 0.000 0.455 297 L N 1.077 122.293 121.223 -0.012 0.000 2.042 297 L HA -0.081 4.259 4.340 0.000 0.000 0.210 297 L C 2.202 179.055 176.870 -0.027 0.000 1.076 297 L CA 2.008 56.837 54.840 -0.017 0.000 0.749 297 L CB -0.868 41.163 42.059 -0.045 0.000 0.893 297 L HN 0.014 nan 8.230 nan 0.000 0.432 298 G N -1.414 107.365 108.800 -0.035 0.000 2.776 298 G HA2 -0.057 3.903 3.960 0.000 0.000 0.209 298 G HA3 -0.057 3.903 3.960 0.000 0.000 0.209 298 G C 1.372 176.222 174.900 -0.083 0.000 1.145 298 G CA 0.744 45.817 45.100 -0.045 0.000 0.791 298 G HN 0.513 nan 8.290 nan 0.000 0.530 299 I N -0.741 119.773 120.570 -0.093 0.000 3.172 299 I HA 0.104 4.274 4.170 0.000 0.000 0.278 299 I C 2.233 178.239 176.117 -0.186 0.000 1.174 299 I CA 0.128 61.309 61.300 -0.199 0.000 1.445 299 I CB 0.086 37.997 38.000 -0.147 0.000 1.175 299 I HN -0.044 nan 8.210 nan 0.000 0.447 300 E N 1.899 122.065 120.200 -0.057 0.000 2.106 300 E HA -0.027 4.323 4.350 0.000 0.000 0.192 300 E C 0.872 177.476 176.600 0.006 0.000 0.984 300 E CA 1.005 57.405 56.400 0.000 0.000 0.806 300 E CB 0.105 29.841 29.700 0.061 0.000 0.750 300 E HN 0.552 nan 8.360 nan 0.000 0.458 301 I N -2.361 118.206 120.570 -0.006 0.000 2.957 301 I HA 0.476 4.646 4.170 0.000 0.000 0.310 301 I C -2.713 173.387 176.117 -0.028 0.000 1.063 301 I CA -3.040 58.266 61.300 0.011 0.000 1.033 301 I CB 2.072 40.092 38.000 0.033 0.000 1.230 301 I HN -0.358 nan 8.210 nan 0.000 0.447 302 P HA 0.080 nan 4.420 nan 0.000 0.265 302 P C 0.373 177.664 177.300 -0.015 0.000 1.193 302 P CA 0.119 63.208 63.100 -0.017 0.000 0.765 302 P CB 1.066 32.768 31.700 0.004 0.000 0.823 303 A N 4.538 127.348 122.820 -0.016 0.000 1.986 303 A HA -0.216 4.104 4.320 0.000 0.000 0.220 303 A C 1.750 179.361 177.584 0.044 0.000 1.171 303 A CA 1.590 53.628 52.037 0.001 0.000 0.640 303 A CB -0.890 18.110 19.000 -0.001 0.000 0.811 303 A HN 0.676 nan 8.150 nan 0.000 0.451 304 E N 0.264 120.499 120.200 0.059 0.000 2.478 304 E HA -0.124 4.226 4.350 0.000 0.000 0.198 304 E C 1.137 177.830 176.600 0.156 0.000 1.046 304 E CA 1.070 57.546 56.400 0.126 0.000 0.870 304 E CB -0.209 29.552 29.700 0.102 0.000 0.818 304 E HN 0.656 nan 8.360 nan 0.000 0.527 305 K N 0.507 120.919 120.400 0.020 0.000 2.353 305 K HA 0.140 4.460 4.320 0.000 0.000 0.195 305 K C 1.904 178.371 176.600 -0.221 0.000 1.031 305 K CA 0.162 56.367 56.287 -0.136 0.000 1.079 305 K CB 0.627 33.062 32.500 -0.109 0.000 0.857 305 K HN -0.077 nan 8.250 nan 0.000 0.535 306 V N 1.916 121.788 119.914 -0.070 0.000 2.392 306 V HA -0.273 3.847 4.120 0.000 0.000 0.249 306 V C 2.036 178.078 176.094 -0.088 0.000 1.059 306 V CA 1.957 64.216 62.300 -0.068 0.000 1.051 306 V CB -0.635 31.186 31.823 -0.004 0.000 0.658 306 V HN 0.363 nan 8.190 nan 0.000 0.455 307 F N -0.376 119.541 119.950 -0.056 0.000 2.293 307 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 307 F C 1.868 177.626 175.800 -0.071 0.000 1.086 307 F CA 1.238 59.203 58.000 -0.058 0.000 1.375 307 F CB -0.933 38.041 39.000 -0.043 0.000 1.045 307 F HN 0.072 nan 8.300 nan 0.000 0.516 308 L N 0.973 121.566 121.223 -1.050 0.000 2.027 308 L HA -0.087 4.253 4.340 0.000 0.000 0.206 308 L C 3.030 179.674 176.870 -0.376 0.000 1.074 308 L CA 1.208 55.607 54.840 -0.735 0.000 0.745 308 L CB -1.200 40.430 42.059 -0.715 0.000 0.898 308 L HN 0.321 nan 8.230 nan 0.000 0.433 309 A N -0.403 122.220 122.820 -0.328 0.000 1.902 309 A HA -0.289 4.031 4.320 0.000 0.000 0.217 309 A C 2.277 179.711 177.584 -0.250 0.000 1.181 309 A CA 1.928 53.799 52.037 -0.277 0.000 0.623 309 A CB -0.644 18.215 19.000 -0.235 0.000 0.818 309 A HN 0.512 nan 8.150 nan 0.000 0.443 310 Q N -0.119 119.575 119.800 -0.177 0.000 2.030 310 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 310 Q C 1.970 177.895 176.000 -0.125 0.000 0.986 310 Q CA 2.214 57.942 55.803 -0.125 0.000 0.843 310 Q CB -0.181 28.528 28.738 -0.049 0.000 0.904 310 Q HN 0.658 nan 8.270 nan 0.000 0.420 311 K N -0.029 120.313 120.400 -0.096 0.000 2.097 311 K HA -0.135 4.185 4.320 0.000 0.000 0.206 311 K C 2.203 178.722 176.600 -0.135 0.000 1.049 311 K CA 1.385 57.624 56.287 -0.080 0.000 0.933 311 K CB -0.240 32.248 32.500 -0.020 0.000 0.717 311 K HN 0.320 nan 8.250 nan 0.000 0.442 312 M N 0.813 120.295 119.600 -0.197 0.000 2.065 312 M HA -0.208 4.272 4.480 0.000 0.000 0.259 312 M C 1.968 178.073 176.300 -0.326 0.000 1.069 312 M CA 1.915 57.066 55.300 -0.248 0.000 1.110 312 M CB -0.280 32.139 32.600 -0.301 0.000 1.328 312 M HN 0.219 nan 8.290 nan 0.000 0.405 313 M N -0.402 118.940 119.600 -0.431 0.000 2.132 313 M HA -0.178 4.302 4.480 0.000 0.000 0.263 313 M C 2.126 178.314 176.300 -0.186 0.000 1.065 313 M CA 1.377 56.354 55.300 -0.539 0.000 1.122 313 M CB -0.443 31.842 32.600 -0.525 0.000 1.365 313 M HN 0.270 nan 8.290 nan 0.000 0.411 314 I N -0.161 120.328 120.570 -0.136 0.000 2.226 314 I HA -0.184 3.986 4.170 0.000 0.000 0.245 314 I C 2.604 178.692 176.117 -0.049 0.000 1.100 314 I CA 1.366 62.625 61.300 -0.068 0.000 1.374 314 I CB -0.985 36.979 38.000 -0.061 0.000 1.057 314 I HN 0.356 nan 8.210 nan 0.000 0.413 315 G N 0.852 109.611 108.800 -0.069 0.000 2.459 315 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 315 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 315 G C 1.809 176.696 174.900 -0.022 0.000 1.183 315 G CA 0.458 45.527 45.100 -0.050 0.000 0.776 315 G HN 0.288 nan 8.290 nan 0.000 0.552 316 R N -0.670 119.821 120.500 -0.014 0.000 2.115 316 R HA -0.032 4.308 4.340 0.000 0.000 0.230 316 R C 2.627 178.994 176.300 0.111 0.000 1.111 316 R CA 1.119 57.263 56.100 0.073 0.000 0.976 316 R CB -0.555 29.848 30.300 0.173 0.000 0.870 316 R HN 0.393 nan 8.270 nan 0.000 0.445 317 C N 0.384 119.748 119.300 0.106 0.000 2.457 317 C HA -0.007 4.453 4.460 0.000 0.000 0.278 317 C C 2.136 177.139 174.990 0.022 0.000 1.309 317 C CA 0.520 59.581 59.018 0.072 0.000 1.735 317 C CB -1.108 26.667 27.740 0.058 0.000 1.992 317 C HN 0.566 nan 8.230 nan 0.000 0.493 318 N N 0.152 118.857 118.700 0.009 0.000 2.223 318 N HA -0.156 4.584 4.740 0.000 0.000 0.185 318 N C 2.055 177.561 175.510 -0.007 0.000 1.016 318 N CA 0.747 53.797 53.050 -0.001 0.000 0.863 318 N CB -0.184 38.301 38.487 -0.004 0.000 0.983 318 N HN 0.513 nan 8.380 nan 0.000 0.429 319 R N 0.800 121.300 120.500 0.001 0.000 2.090 319 R HA 0.045 4.385 4.340 0.000 0.000 0.228 319 R C 1.834 178.131 176.300 -0.005 0.000 1.110 319 R CA 0.992 57.089 56.100 -0.004 0.000 0.973 319 R CB 0.021 30.324 30.300 0.006 0.000 0.869 319 R HN 0.124 nan 8.270 nan 0.000 0.440 320 A N -0.461 122.365 122.820 0.010 0.000 2.178 320 A HA 0.193 4.513 4.320 0.000 0.000 0.211 320 A C 1.261 178.850 177.584 0.007 0.000 1.157 320 A CA 0.747 52.789 52.037 0.009 0.000 0.780 320 A CB -0.036 18.972 19.000 0.013 0.000 0.828 320 A HN 0.504 nan 8.150 nan 0.000 0.476 321 G N -0.514 108.288 108.800 0.003 0.000 2.176 321 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 321 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 321 G C 0.034 174.985 174.900 0.085 0.000 1.024 321 G CA 0.682 45.797 45.100 0.025 0.000 0.755 321 G HN 0.582 nan 8.290 nan 0.000 0.507 322 K N 0.301 120.719 120.400 0.031 0.000 2.203 322 K HA 0.513 4.833 4.320 0.000 0.000 0.251 322 K C -2.590 173.933 176.600 -0.129 0.000 0.944 322 K CA -2.278 53.999 56.287 -0.017 0.000 0.829 322 K CB 2.004 34.490 32.500 -0.023 0.000 1.125 322 K HN -0.067 nan 8.250 nan 0.000 0.430 323 P HA -0.008 nan 4.420 nan 0.000 0.268 323 P C -1.128 176.047 177.300 -0.208 0.000 1.204 323 P CA -0.278 62.582 63.100 -0.400 0.000 0.768 323 P CB 0.690 32.021 31.700 -0.614 0.000 0.842 324 V N 5.405 125.223 119.914 -0.160 0.000 2.638 324 V HA 0.485 4.605 4.120 0.000 0.000 0.306 324 V C -0.803 175.218 176.094 -0.123 0.000 1.052 324 V CA -0.858 61.375 62.300 -0.111 0.000 0.885 324 V CB 1.311 33.100 31.823 -0.056 0.000 0.999 324 V HN 0.301 nan 8.190 nan 0.000 0.424 325 I N 6.391 126.872 120.570 -0.149 0.000 2.377 325 I HA 0.424 4.594 4.170 0.000 0.000 0.293 325 I C -0.069 175.969 176.117 -0.131 0.000 0.987 325 I CA -0.335 60.869 61.300 -0.161 0.000 1.185 325 I CB 1.525 39.362 38.000 -0.271 0.000 1.341 325 I HN 0.634 nan 8.210 nan 0.000 0.455 326 C N 6.582 125.825 119.300 -0.095 0.000 2.307 326 C HA 0.855 5.315 4.460 0.000 0.000 0.340 326 C C 0.400 175.345 174.990 -0.074 0.000 1.275 326 C CA -0.150 58.822 59.018 -0.076 0.000 1.811 326 C CB -0.453 27.257 27.740 -0.049 0.000 2.372 326 C HN 0.864 nan 8.230 nan 0.000 0.531 327 A N 4.570 127.345 122.820 -0.076 0.000 2.401 327 A HA 0.909 5.229 4.320 0.000 0.000 0.310 327 A C -0.175 177.384 177.584 -0.040 0.000 1.075 327 A CA -0.158 51.839 52.037 -0.065 0.000 0.746 327 A CB 1.063 20.004 19.000 -0.099 0.000 1.277 327 A HN 1.402 nan 8.150 nan 0.000 0.425 328 T N 1.578 116.120 114.554 -0.020 0.000 0.660 328 T HA -0.075 4.275 4.350 0.000 0.000 0.762 328 T C 0.032 174.733 174.700 0.001 0.000 0.990 328 T CA 0.588 62.684 62.100 -0.007 0.000 4.021 328 T CB -1.377 67.482 68.868 -0.016 0.000 2.273 328 T HN 1.475 nan 8.240 nan 0.000 0.396 329 Q N 0.142 119.949 119.800 0.012 0.000 2.460 329 Q HA -0.250 4.090 4.340 0.000 0.000 0.248 329 Q C 1.563 177.570 176.000 0.011 0.000 0.847 329 Q CA 1.466 57.277 55.803 0.015 0.000 1.214 329 Q CB -1.165 27.580 28.738 0.012 0.000 1.523 329 Q HN 0.846 nan 8.270 nan 0.000 0.602 330 M N -0.400 119.206 119.600 0.010 0.000 2.117 330 M HA -0.131 4.349 4.480 0.000 0.000 0.262 330 M C 1.259 177.565 176.300 0.011 0.000 1.065 330 M CA 1.600 56.905 55.300 0.008 0.000 1.114 330 M CB 0.066 32.670 32.600 0.006 0.000 1.361 330 M HN 0.252 nan 8.290 nan 0.000 0.408 331 L N -0.655 120.579 121.223 0.018 0.000 3.255 331 L HA 0.162 4.502 4.340 0.000 0.000 0.293 331 L C 1.190 178.075 176.870 0.025 0.000 1.302 331 L CA -0.402 54.450 54.840 0.019 0.000 0.977 331 L CB 0.207 42.281 42.059 0.024 0.000 1.390 331 L HN 0.075 nan 8.230 nan 0.000 0.588 332 E N 1.550 121.764 120.200 0.023 0.000 2.086 332 E HA -0.276 4.074 4.350 0.000 0.000 0.200 332 E C 2.179 178.799 176.600 0.034 0.000 1.012 332 E CA 2.291 58.709 56.400 0.029 0.000 0.812 332 E CB 0.115 29.829 29.700 0.024 0.000 0.743 332 E HN 0.499 nan 8.360 nan 0.000 0.453 333 S N -0.585 115.129 115.700 0.024 0.000 2.469 333 S HA -0.159 4.311 4.470 0.000 0.000 0.238 333 S C 1.835 176.455 174.600 0.034 0.000 0.998 333 S CA 1.232 59.447 58.200 0.024 0.000 0.957 333 S CB -0.374 62.831 63.200 0.008 0.000 0.764 333 S HN 0.323 nan 8.310 nan 0.000 0.514 334 M N 0.474 120.097 119.600 0.038 0.000 2.659 334 M HA 0.225 4.705 4.480 0.000 0.000 0.243 334 M C 1.474 177.862 176.300 0.147 0.000 1.111 334 M CA 0.473 55.809 55.300 0.060 0.000 1.070 334 M CB -0.509 32.116 32.600 0.042 0.000 1.525 334 M HN 0.348 nan 8.290 nan 0.000 0.517 335 I N -0.107 120.529 120.570 0.111 0.000 2.361 335 I HA -0.298 3.872 4.170 0.000 0.000 0.251 335 I C 2.161 178.370 176.117 0.154 0.000 1.133 335 I CA 1.342 62.710 61.300 0.113 0.000 1.413 335 I CB -0.127 37.916 38.000 0.072 0.000 1.073 335 I HN 0.142 nan 8.210 nan 0.000 0.424 336 K N -0.530 119.966 120.400 0.159 0.000 2.435 336 K HA 0.262 4.582 4.320 0.000 0.000 0.199 336 K C 0.367 177.119 176.600 0.253 0.000 1.153 336 K CA 0.112 56.507 56.287 0.179 0.000 0.974 336 K CB 0.494 33.053 32.500 0.099 0.000 0.997 336 K HN 0.283 nan 8.250 nan 0.000 0.547 337 K N 0.788 121.263 120.400 0.126 0.000 2.328 337 K HA 0.334 4.654 4.320 0.000 0.000 0.246 337 K C -2.468 173.808 176.600 -0.540 0.000 0.955 337 K CA -2.314 53.910 56.287 -0.105 0.000 0.817 337 K CB 1.950 34.405 32.500 -0.075 0.000 1.208 337 K HN -0.196 nan 8.250 nan 0.000 0.432 338 P HA -0.002 nan 4.420 nan 0.000 0.241 338 P C -0.558 176.489 177.300 -0.420 0.000 1.191 338 P CA 0.527 62.966 63.100 -1.101 0.000 0.771 338 P CB 0.531 31.720 31.700 -0.852 0.000 0.929 339 R N 0.281 120.621 120.500 -0.268 0.000 2.673 339 R HA 0.470 4.810 4.340 0.000 0.000 0.281 339 R C -2.698 173.548 176.300 -0.090 0.000 0.991 339 R CA -2.150 53.867 56.100 -0.138 0.000 0.896 339 R CB 2.025 32.261 30.300 -0.105 0.000 1.201 339 R HN -0.051 nan 8.270 nan 0.000 0.457 340 P HA 0.054 nan 4.420 nan 0.000 0.276 340 P C -0.274 177.009 177.300 -0.028 0.000 1.252 340 P CA -0.359 62.722 63.100 -0.032 0.000 0.802 340 P CB 0.760 32.449 31.700 -0.019 0.000 1.035 341 T N -0.701 113.842 114.554 -0.019 0.000 2.788 341 T HA 0.183 4.533 4.350 0.000 0.000 0.287 341 T C 1.472 176.162 174.700 -0.016 0.000 1.007 341 T CA -0.578 61.512 62.100 -0.017 0.000 1.005 341 T CB 0.441 69.302 68.868 -0.011 0.000 1.012 341 T HN 0.202 nan 8.240 nan 0.000 0.530 342 R N 0.777 121.267 120.500 -0.017 0.000 2.115 342 R HA 0.076 4.417 4.340 0.000 0.000 0.230 342 R C 2.632 178.921 176.300 -0.018 0.000 1.111 342 R CA 1.346 57.436 56.100 -0.018 0.000 0.976 342 R CB -1.754 28.535 30.300 -0.019 0.000 0.870 342 R HN 0.838 nan 8.270 nan 0.000 0.445 343 A N 1.349 124.159 122.820 -0.017 0.000 1.969 343 A HA -0.141 4.179 4.320 0.000 0.000 0.218 343 A C 1.989 179.565 177.584 -0.014 0.000 1.169 343 A CA 1.204 53.230 52.037 -0.018 0.000 0.635 343 A CB -0.217 18.773 19.000 -0.017 0.000 0.810 343 A HN 0.345 nan 8.150 nan 0.000 0.445 344 E N -0.579 119.615 120.200 -0.010 0.000 2.072 344 E HA -0.060 4.290 4.350 0.000 0.000 0.190 344 E C 2.176 178.772 176.600 -0.006 0.000 0.982 344 E CA 0.688 57.085 56.400 -0.006 0.000 0.803 344 E CB -0.364 29.334 29.700 -0.003 0.000 0.755 344 E HN 0.584 nan 8.360 nan 0.000 0.453 345 G N 0.729 109.523 108.800 -0.009 0.000 2.446 345 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 345 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 345 G C 1.654 176.548 174.900 -0.010 0.000 1.168 345 G CA 1.094 46.189 45.100 -0.009 0.000 0.771 345 G HN 0.297 nan 8.290 nan 0.000 0.551 346 S N 0.422 116.114 115.700 -0.013 0.000 2.356 346 S HA -0.189 4.281 4.470 0.000 0.000 0.223 346 S C 2.098 176.691 174.600 -0.011 0.000 1.032 346 S CA 2.063 60.254 58.200 -0.014 0.000 1.005 346 S CB -0.503 62.684 63.200 -0.021 0.000 0.867 346 S HN 0.435 nan 8.310 nan 0.000 0.449 347 D N 0.196 120.590 120.400 -0.010 0.000 2.104 347 D HA -0.099 4.541 4.640 0.000 0.000 0.194 347 D C 1.888 178.187 176.300 -0.003 0.000 0.994 347 D CA 1.594 55.590 54.000 -0.007 0.000 0.830 347 D CB -0.319 40.478 40.800 -0.005 0.000 0.959 347 D HN 0.314 nan 8.370 nan 0.000 0.452 348 V N 0.729 120.642 119.914 -0.002 0.000 2.295 348 V HA -0.213 3.907 4.120 0.000 0.000 0.246 348 V C 2.607 178.702 176.094 0.002 0.000 1.049 348 V CA 1.848 64.148 62.300 0.001 0.000 1.024 348 V CB -1.052 30.773 31.823 0.003 0.000 0.648 348 V HN 0.360 nan 8.190 nan 0.000 0.447 349 A N 0.280 123.101 122.820 0.001 0.000 1.902 349 A HA -0.239 4.081 4.320 0.000 0.000 0.217 349 A C 2.099 179.691 177.584 0.012 0.000 1.181 349 A CA 2.062 54.102 52.037 0.005 0.000 0.623 349 A CB -0.687 18.315 19.000 0.002 0.000 0.818 349 A HN 0.593 nan 8.150 nan 0.000 0.443 350 N N 0.213 118.919 118.700 0.009 0.000 2.244 350 N HA -0.087 4.653 4.740 0.000 0.000 0.183 350 N C 1.920 177.437 175.510 0.011 0.000 1.016 350 N CA 1.315 54.374 53.050 0.014 0.000 0.866 350 N CB -0.420 38.072 38.487 0.007 0.000 0.980 350 N HN 0.479 nan 8.380 nan 0.000 0.430 351 A N 0.883 123.705 122.820 0.005 0.000 1.902 351 A HA -0.092 4.228 4.320 0.000 0.000 0.217 351 A C 2.525 180.108 177.584 -0.001 0.000 1.181 351 A CA 1.295 53.331 52.037 -0.002 0.000 0.623 351 A CB -0.734 18.262 19.000 -0.008 0.000 0.818 351 A HN 0.099 nan 8.150 nan 0.000 0.443 352 V N 0.082 119.999 119.914 0.005 0.000 2.307 352 V HA -0.248 3.872 4.120 0.000 0.000 0.245 352 V C 2.560 178.662 176.094 0.013 0.000 1.045 352 V CA 1.898 64.204 62.300 0.010 0.000 1.024 352 V CB -0.813 31.018 31.823 0.014 0.000 0.651 352 V HN 0.564 nan 8.190 nan 0.000 0.449 353 L N -0.151 121.085 121.223 0.021 0.000 2.079 353 L HA -0.212 4.128 4.340 0.000 0.000 0.210 353 L C 2.388 179.265 176.870 0.012 0.000 1.081 353 L CA 1.572 56.431 54.840 0.032 0.000 0.752 353 L CB -0.795 41.301 42.059 0.061 0.000 0.896 353 L HN 0.337 nan 8.230 nan 0.000 0.433 354 D N 0.050 120.453 120.400 0.005 0.000 2.182 354 D HA -0.133 4.507 4.640 0.000 0.000 0.201 354 D C 1.643 177.933 176.300 -0.018 0.000 0.986 354 D CA 1.648 55.642 54.000 -0.010 0.000 0.847 354 D CB -0.079 40.715 40.800 -0.010 0.000 0.942 354 D HN 0.477 nan 8.370 nan 0.000 0.467 355 G N -0.989 107.805 108.800 -0.010 0.000 2.164 355 G HA2 -0.044 3.916 3.960 0.000 0.000 0.154 355 G HA3 -0.044 3.916 3.960 0.000 0.000 0.154 355 G C 0.307 175.201 174.900 -0.010 0.000 1.014 355 G CA 0.106 45.202 45.100 -0.006 0.000 0.683 355 G HN 0.552 nan 8.290 nan 0.000 0.500 356 A N 0.437 123.247 122.820 -0.016 0.000 2.520 356 A HA 0.487 4.807 4.320 0.000 0.000 0.245 356 A C 1.259 178.828 177.584 -0.024 0.000 1.072 356 A CA 0.921 52.941 52.037 -0.029 0.000 0.761 356 A CB 0.242 19.223 19.000 -0.032 0.000 1.004 356 A HN 0.280 nan 8.150 nan 0.000 0.499 357 D N 0.800 121.172 120.400 -0.046 0.000 2.144 357 D HA -0.038 4.602 4.640 0.000 0.000 0.200 357 D C 0.171 176.456 176.300 -0.025 0.000 0.978 357 D CA 1.332 55.306 54.000 -0.044 0.000 0.833 357 D CB 0.128 40.855 40.800 -0.121 0.000 0.961 357 D HN 0.558 nan 8.370 nan 0.000 0.470 358 C N 0.542 119.816 119.300 -0.044 0.000 2.802 358 C HA 0.622 5.082 4.460 0.000 0.000 0.307 358 C C -0.037 174.932 174.990 -0.034 0.000 1.222 358 C CA -1.036 57.966 59.018 -0.028 0.000 1.580 358 C CB 1.998 29.714 27.740 -0.040 0.000 2.119 358 C HN 0.170 nan 8.230 nan 0.000 0.479 359 I N 0.065 120.626 120.570 -0.014 0.000 2.846 359 I HA 0.818 4.988 4.170 0.000 0.000 0.307 359 I C -0.913 175.200 176.117 -0.007 0.000 1.053 359 I CA -0.892 60.398 61.300 -0.016 0.000 1.050 359 I CB 1.882 39.882 38.000 -0.001 0.000 1.239 359 I HN 0.698 nan 8.210 nan 0.000 0.439 360 M N 3.976 123.571 119.600 -0.009 0.000 2.518 360 M HA 0.631 5.111 4.480 0.000 0.000 0.300 360 M C -2.095 174.217 176.300 0.020 0.000 1.175 360 M CA -0.632 54.671 55.300 0.006 0.000 0.890 360 M CB 2.773 35.362 32.600 -0.017 0.000 1.710 360 M HN 0.625 nan 8.290 nan 0.000 0.453 361 L N 1.909 123.155 121.223 0.038 0.000 2.362 361 L HA 0.598 4.938 4.340 0.000 0.000 0.271 361 L C -0.244 176.661 176.870 0.058 0.000 1.002 361 L CA -0.305 54.562 54.840 0.044 0.000 0.818 361 L CB 2.189 44.276 42.059 0.048 0.000 1.298 361 L HN 0.791 nan 8.230 nan 0.000 0.420 362 S N 0.769 116.502 115.700 0.056 0.000 3.290 362 S HA 0.183 4.653 4.470 0.000 0.000 0.176 362 S C 1.573 176.213 174.600 0.067 0.000 0.815 362 S CA 0.368 58.609 58.200 0.068 0.000 1.075 362 S CB -0.241 62.996 63.200 0.062 0.000 0.879 362 S HN 0.874 nan 8.310 nan 0.000 0.795 363 G N 1.304 110.141 108.800 0.061 0.000 2.475 363 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 363 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 363 G C 1.000 175.934 174.900 0.057 0.000 1.125 363 G CA 1.307 46.441 45.100 0.056 0.000 0.755 363 G HN 0.547 nan 8.290 nan 0.000 0.565 364 E N -0.058 120.178 120.200 0.059 0.000 2.160 364 E HA -0.091 4.259 4.350 0.000 0.000 0.195 364 E C 2.713 179.353 176.600 0.067 0.000 0.991 364 E CA 1.778 58.219 56.400 0.067 0.000 0.810 364 E CB -0.168 29.570 29.700 0.063 0.000 0.742 364 E HN 0.633 nan 8.360 nan 0.000 0.466 365 T N -3.307 111.284 114.554 0.062 0.000 2.969 365 T HA 0.393 4.743 4.350 0.000 0.000 0.250 365 T C 1.887 176.621 174.700 0.057 0.000 1.021 365 T CA 0.196 62.331 62.100 0.058 0.000 1.003 365 T CB 0.279 69.181 68.868 0.056 0.000 1.040 365 T HN 0.128 nan 8.240 nan 0.000 0.492 366 A N 2.958 125.815 122.820 0.063 0.000 1.970 366 A HA 0.170 4.490 4.320 0.000 0.000 0.216 366 A C 2.113 179.729 177.584 0.053 0.000 1.170 366 A CA 1.376 53.454 52.037 0.069 0.000 0.645 366 A CB -0.259 18.790 19.000 0.082 0.000 0.816 366 A HN 0.714 nan 8.150 nan 0.000 0.447 367 K N -2.373 118.051 120.400 0.040 0.000 2.608 367 K HA 0.235 4.555 4.320 0.000 0.000 0.214 367 K C 0.772 177.380 176.600 0.013 0.000 1.469 367 K CA 0.302 56.603 56.287 0.023 0.000 1.012 367 K CB -0.276 32.233 32.500 0.016 0.000 1.211 367 K HN 0.217 nan 8.250 nan 0.000 0.627 368 G N 0.982 109.797 108.800 0.026 0.000 2.651 368 G HA2 0.055 4.015 3.960 0.000 0.000 0.260 368 G HA3 0.055 4.015 3.960 0.000 0.000 0.260 368 G C -0.159 174.725 174.900 -0.026 0.000 1.216 368 G CA -0.227 44.890 45.100 0.028 0.000 0.913 368 G HN 0.130 nan 8.290 nan 0.000 0.535 369 D N -1.064 119.293 120.400 -0.072 0.000 2.347 369 D HA 0.018 4.658 4.640 0.000 0.000 0.213 369 D C -0.144 175.791 176.300 -0.608 0.000 0.985 369 D CA 1.032 54.826 54.000 -0.343 0.000 0.879 369 D CB 0.273 40.797 40.800 -0.459 0.000 0.919 369 D HN 0.392 nan 8.370 nan 0.000 0.526 370 Y N -0.330 119.980 120.300 0.018 0.000 2.501 370 Y HA 0.204 4.754 4.550 0.000 0.000 0.331 370 Y C -1.687 174.225 175.900 0.020 0.000 0.950 370 Y CA -1.609 56.502 58.100 0.018 0.000 1.120 370 Y CB 1.237 39.707 38.460 0.017 0.000 1.154 370 Y HN -0.105 nan 8.280 nan 0.000 0.630 371 P HA -0.178 nan 4.420 nan 0.000 0.215 371 P C 1.433 178.780 177.300 0.079 0.000 1.157 371 P CA 1.505 64.652 63.100 0.077 0.000 0.868 371 P CB 0.629 32.355 31.700 0.044 0.000 0.788 372 L N -0.609 120.660 121.223 0.076 0.000 2.093 372 L HA -0.145 4.195 4.340 0.000 0.000 0.208 372 L C 2.598 179.513 176.870 0.074 0.000 1.085 372 L CA 1.566 56.444 54.840 0.063 0.000 0.755 372 L CB -1.107 40.985 42.059 0.055 0.000 0.904 372 L HN -0.073 nan 8.230 nan 0.000 0.435 373 E N 0.402 120.668 120.200 0.111 0.000 2.110 373 E HA -0.162 4.188 4.350 0.000 0.000 0.193 373 E C 2.267 178.909 176.600 0.070 0.000 0.988 373 E CA 1.280 57.734 56.400 0.091 0.000 0.804 373 E CB -0.257 29.507 29.700 0.105 0.000 0.745 373 E HN 0.447 nan 8.360 nan 0.000 0.458 374 A N 0.327 123.198 122.820 0.085 0.000 1.898 374 A HA -0.121 4.199 4.320 0.000 0.000 0.216 374 A C 2.436 180.056 177.584 0.059 0.000 1.181 374 A CA 1.200 53.277 52.037 0.067 0.000 0.620 374 A CB -0.656 18.390 19.000 0.076 0.000 0.819 374 A HN 0.141 nan 8.150 nan 0.000 0.442 375 V N 0.113 120.061 119.914 0.057 0.000 2.255 375 V HA -0.291 3.829 4.120 0.000 0.000 0.247 375 V C 3.315 179.450 176.094 0.068 0.000 1.051 375 V CA 2.711 65.041 62.300 0.050 0.000 1.018 375 V CB -1.558 30.282 31.823 0.029 0.000 0.641 375 V HN 0.728 nan 8.190 nan 0.000 0.445 376 R N -0.388 120.149 120.500 0.061 0.000 2.091 376 R HA -0.228 4.112 4.340 0.000 0.000 0.238 376 R C 2.006 178.378 176.300 0.120 0.000 1.136 376 R CA 2.307 58.458 56.100 0.084 0.000 0.959 376 R CB -1.126 29.208 30.300 0.057 0.000 0.856 376 R HN 0.530 nan 8.270 nan 0.000 0.437 377 M N 0.925 120.571 119.600 0.076 0.000 2.159 377 M HA -0.100 4.380 4.480 0.000 0.000 0.263 377 M C 2.251 178.585 176.300 0.057 0.000 1.063 377 M CA 1.846 57.179 55.300 0.055 0.000 1.110 377 M CB -0.238 32.380 32.600 0.029 0.000 1.374 377 M HN 0.552 nan 8.290 nan 0.000 0.411 378 Q N -1.483 118.357 119.800 0.067 0.000 2.084 378 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 378 Q C 2.124 178.169 176.000 0.075 0.000 0.978 378 Q CA 1.987 57.825 55.803 0.059 0.000 0.844 378 Q CB -0.480 28.291 28.738 0.056 0.000 0.898 378 Q HN 0.755 nan 8.270 nan 0.000 0.426 379 H N 0.693 119.774 119.070 0.018 0.000 2.293 379 H HA -0.111 4.445 4.556 0.000 0.000 0.300 379 H C 1.908 177.248 175.328 0.021 0.000 1.082 379 H CA 1.747 57.808 56.048 0.023 0.000 1.308 379 H CB -0.230 29.546 29.762 0.024 0.000 1.375 379 H HN 0.100 nan 8.280 nan 0.000 0.495 380 L N -0.277 120.929 121.223 -0.028 0.000 2.017 380 L HA -0.161 4.179 4.340 0.000 0.000 0.208 380 L C 2.616 179.434 176.870 -0.087 0.000 1.073 380 L CA 1.549 56.338 54.840 -0.085 0.000 0.745 380 L CB -0.432 41.637 42.059 0.018 0.000 0.894 380 L HN 0.349 nan 8.230 nan 0.000 0.432 381 I N -0.075 120.472 120.570 -0.039 0.000 2.179 381 I HA -0.264 3.906 4.170 0.000 0.000 0.242 381 I C 2.847 178.940 176.117 -0.039 0.000 1.088 381 I CA 1.167 62.450 61.300 -0.029 0.000 1.357 381 I CB -0.593 37.402 38.000 -0.010 0.000 1.051 381 I HN 0.184 nan 8.210 nan 0.000 0.409 382 A N 0.773 123.566 122.820 -0.045 0.000 1.908 382 A HA -0.262 4.058 4.320 0.000 0.000 0.218 382 A C 2.456 180.006 177.584 -0.057 0.000 1.181 382 A CA 1.947 53.962 52.037 -0.036 0.000 0.627 382 A CB -0.685 18.304 19.000 -0.019 0.000 0.818 382 A HN 0.346 nan 8.150 nan 0.000 0.445 383 R N -0.557 119.867 120.500 -0.127 0.000 2.075 383 R HA -0.121 4.219 4.340 0.000 0.000 0.232 383 R C 2.077 178.341 176.300 -0.060 0.000 1.126 383 R CA 1.478 57.503 56.100 -0.125 0.000 0.963 383 R CB -0.171 29.991 30.300 -0.231 0.000 0.858 383 R HN 0.536 nan 8.270 nan 0.000 0.435 384 E N 0.113 120.280 120.200 -0.055 0.000 2.077 384 E HA -0.184 4.166 4.350 0.000 0.000 0.193 384 E C 1.877 178.478 176.600 0.001 0.000 0.989 384 E CA 1.345 57.731 56.400 -0.023 0.000 0.800 384 E CB -0.193 29.493 29.700 -0.024 0.000 0.746 384 E HN 0.443 nan 8.360 nan 0.000 0.452 385 A N 1.404 124.224 122.820 0.001 0.000 1.898 385 A HA -0.194 4.127 4.320 0.000 0.000 0.216 385 A C 2.022 179.632 177.584 0.044 0.000 1.181 385 A CA 1.426 53.476 52.037 0.022 0.000 0.620 385 A CB -0.445 18.564 19.000 0.015 0.000 0.819 385 A HN 0.187 nan 8.150 nan 0.000 0.442 386 E N -0.113 120.111 120.200 0.040 0.000 2.118 386 E HA -0.153 4.197 4.350 0.000 0.000 0.195 386 E C 2.214 178.898 176.600 0.140 0.000 0.992 386 E CA 1.105 57.551 56.400 0.075 0.000 0.804 386 E CB -0.293 29.442 29.700 0.058 0.000 0.741 386 E HN 0.632 nan 8.360 nan 0.000 0.458 387 A N 1.068 123.954 122.820 0.110 0.000 1.969 387 A HA -0.028 4.292 4.320 0.000 0.000 0.218 387 A C 2.256 179.948 177.584 0.181 0.000 1.169 387 A CA 1.448 53.573 52.037 0.147 0.000 0.635 387 A CB -0.356 18.691 19.000 0.078 0.000 0.810 387 A HN 0.276 nan 8.150 nan 0.000 0.445 388 A N -0.697 122.202 122.820 0.132 0.000 2.238 388 A HA 0.360 4.680 4.320 0.000 0.000 0.208 388 A C 0.836 178.583 177.584 0.271 0.000 1.177 388 A CA -0.258 51.871 52.037 0.153 0.000 0.804 388 A CB -0.481 18.562 19.000 0.071 0.000 0.823 388 A HN 0.466 nan 8.150 nan 0.000 0.482 389 I N -0.374 120.279 120.570 0.139 0.000 2.752 389 I HA -0.105 4.065 4.170 0.000 0.000 0.287 389 I C 0.411 176.530 176.117 0.003 0.000 1.188 389 I CA 0.039 61.331 61.300 -0.013 0.000 1.427 389 I CB 0.341 38.134 38.000 -0.346 0.000 1.365 389 I HN 0.330 nan 8.210 nan 0.000 0.585 390 Y N 6.294 126.448 120.300 -0.244 0.000 2.736 390 Y HA 0.156 4.705 4.550 -0.001 0.000 0.339 390 Y C 1.140 176.904 175.900 -0.227 0.000 1.301 390 Y CA -0.716 57.114 58.100 -0.450 0.000 1.676 390 Y CB -0.775 37.389 38.460 -0.494 0.000 1.725 390 Y HN 0.509 nan 8.280 nan 0.000 0.466 391 H N 1.406 120.449 119.070 -0.045 0.000 2.390 391 H HA -0.220 4.336 4.556 -0.000 0.000 0.298 391 H C 1.977 177.094 175.328 -0.352 0.000 1.106 391 H CA 2.101 58.080 56.048 -0.115 0.000 1.297 391 H CB 0.096 29.857 29.762 -0.001 0.000 1.375 391 H HN 0.557 nan 8.280 nan 0.000 0.509 392 L N 0.913 121.902 121.223 -0.390 0.000 1.971 392 L HA -0.286 4.054 4.340 0.000 0.000 0.215 392 L C 2.383 178.953 176.870 -0.499 0.000 1.072 392 L CA 2.142 56.693 54.840 -0.481 0.000 0.758 392 L CB -0.814 40.943 42.059 -0.504 0.000 0.889 392 L HN 0.355 nan 8.230 nan 0.000 0.433 393 Q N -1.511 117.792 119.800 -0.827 0.000 2.123 393 Q HA -0.194 4.146 4.340 0.000 0.000 0.199 393 Q C 2.211 178.065 176.000 -0.244 0.000 0.966 393 Q CA 1.603 57.117 55.803 -0.481 0.000 0.845 393 Q CB -0.225 28.245 28.738 -0.446 0.000 0.907 393 Q HN 0.507 nan 8.270 nan 0.000 0.439 394 L N 0.093 121.194 121.223 -0.203 0.000 2.017 394 L HA -0.082 4.258 4.340 0.000 0.000 0.208 394 L C 2.004 178.911 176.870 0.062 0.000 1.073 394 L CA 1.780 56.588 54.840 -0.053 0.000 0.745 394 L CB -0.837 41.209 42.059 -0.022 0.000 0.894 394 L HN 0.397 nan 8.230 nan 0.000 0.432 395 F N 0.370 120.267 119.950 -0.087 0.000 2.102 395 F HA -0.246 4.281 4.527 0.001 0.000 0.298 395 F C 2.352 178.126 175.800 -0.043 0.000 1.105 395 F CA 1.797 59.782 58.000 -0.025 0.000 1.239 395 F CB -0.037 38.869 39.000 -0.156 0.000 0.991 395 F HN 0.202 nan 8.300 nan 0.000 0.474 396 E N 0.146 120.251 120.200 -0.159 0.000 2.065 396 E HA -0.299 4.051 4.350 0.000 0.000 0.201 396 E C 2.036 178.526 176.600 -0.184 0.000 1.016 396 E CA 2.045 58.313 56.400 -0.220 0.000 0.818 396 E CB -0.347 29.260 29.700 -0.155 0.000 0.749 396 E HN 0.621 nan 8.360 nan 0.000 0.453 397 E N 0.500 120.627 120.200 -0.121 0.000 2.072 397 E HA -0.137 4.213 4.350 0.000 0.000 0.191 397 E C 2.330 178.893 176.600 -0.062 0.000 0.985 397 E CA 0.583 56.933 56.400 -0.084 0.000 0.801 397 E CB -0.074 29.585 29.700 -0.068 0.000 0.750 397 E HN 0.225 nan 8.360 nan 0.000 0.452 398 L N 0.665 121.868 121.223 -0.032 0.000 2.042 398 L HA -0.218 4.122 4.340 0.000 0.000 0.210 398 L C 2.623 179.507 176.870 0.023 0.000 1.076 398 L CA 1.300 56.153 54.840 0.022 0.000 0.749 398 L CB -0.331 41.804 42.059 0.127 0.000 0.893 398 L HN 0.061 nan 8.230 nan 0.000 0.432 399 R N -0.215 120.227 120.500 -0.096 0.000 2.088 399 R HA -0.190 4.150 4.340 0.000 0.000 0.232 399 R C 2.699 178.953 176.300 -0.077 0.000 1.136 399 R CA 2.056 58.077 56.100 -0.132 0.000 0.926 399 R CB -0.731 29.327 30.300 -0.403 0.000 0.837 399 R HN 0.298 nan 8.270 nan 0.000 0.429 400 R N 1.179 121.616 120.500 -0.104 0.000 2.211 400 R HA -0.069 4.271 4.340 0.000 0.000 0.240 400 R C 1.971 178.249 176.300 -0.037 0.000 1.144 400 R CA 1.732 57.791 56.100 -0.069 0.000 0.992 400 R CB -1.259 28.997 30.300 -0.072 0.000 0.869 400 R HN 0.263 nan 8.270 nan 0.000 0.462 401 L N -0.107 121.100 121.223 -0.027 0.000 2.667 401 L HA 0.394 4.734 4.340 0.000 0.000 0.232 401 L C 0.848 177.722 176.870 0.005 0.000 1.138 401 L CA -0.019 54.814 54.840 -0.012 0.000 0.921 401 L CB 0.519 42.568 42.059 -0.016 0.000 1.180 401 L HN 0.397 nan 8.230 nan 0.000 0.487 402 A N 0.869 123.703 122.820 0.023 0.000 2.252 402 A HA 0.589 4.909 4.320 0.000 0.000 0.309 402 A C -2.209 175.403 177.584 0.047 0.000 1.285 402 A CA -1.271 50.800 52.037 0.056 0.000 0.900 402 A CB -0.217 18.873 19.000 0.150 0.000 1.157 402 A HN -0.051 nan 8.150 nan 0.000 0.536 403 P HA 0.228 nan 4.420 nan 0.000 0.260 403 P C 0.346 177.672 177.300 0.043 0.000 1.185 403 P CA 0.507 63.627 63.100 0.032 0.000 0.763 403 P CB 0.063 31.780 31.700 0.028 0.000 0.776 404 I N 0.911 121.498 120.570 0.030 0.000 2.696 404 I HA 0.639 4.809 4.170 0.000 0.000 0.284 404 I C 0.928 177.061 176.117 0.027 0.000 1.129 404 I CA 0.827 62.144 61.300 0.028 0.000 1.410 404 I CB -0.477 37.531 38.000 0.013 0.000 1.399 404 I HN 0.672 nan 8.210 nan 0.000 0.579 405 T N 1.458 116.029 114.554 0.029 0.000 2.590 405 T HA 0.823 5.173 4.350 0.000 0.000 0.282 405 T C 1.026 175.737 174.700 0.019 0.000 0.989 405 T CA 0.465 62.580 62.100 0.025 0.000 1.091 405 T CB 0.027 68.914 68.868 0.032 0.000 1.460 405 T HN 1.797 nan 8.240 nan 0.000 0.499 406 S N -0.310 115.401 115.700 0.018 0.000 2.523 406 S HA 0.372 4.842 4.470 0.000 0.000 0.217 406 S C 0.706 175.314 174.600 0.012 0.000 0.996 406 S CA 0.232 58.440 58.200 0.013 0.000 0.921 406 S CB -0.012 63.196 63.200 0.013 0.000 0.829 406 S HN 0.671 nan 8.310 nan 0.000 0.495 407 D N 2.669 123.078 120.400 0.015 0.000 2.402 407 D HA 0.119 4.759 4.640 0.000 0.000 0.268 407 D C -1.616 174.680 176.300 -0.006 0.000 1.294 407 D CA -1.593 52.410 54.000 0.005 0.000 0.945 407 D CB 1.253 42.061 40.800 0.012 0.000 1.112 407 D HN 0.076 nan 8.370 nan 0.000 0.517 408 P HA -0.144 nan 4.420 nan 0.000 0.216 408 P C 1.377 178.650 177.300 -0.046 0.000 1.150 408 P CA 1.494 64.578 63.100 -0.026 0.000 0.837 408 P CB 0.033 31.716 31.700 -0.029 0.000 0.786 409 T N -3.091 111.386 114.554 -0.129 0.000 2.867 409 T HA -0.128 4.222 4.350 0.000 0.000 0.268 409 T C 1.813 176.547 174.700 0.057 0.000 1.057 409 T CA 1.100 63.105 62.100 -0.159 0.000 1.136 409 T CB -0.778 67.776 68.868 -0.524 0.000 0.874 409 T HN -0.015 nan 8.240 nan 0.000 0.466 410 E N 1.973 122.201 120.200 0.046 0.000 2.051 410 E HA 0.069 4.419 4.350 0.000 0.000 0.192 410 E C 2.414 179.068 176.600 0.090 0.000 0.991 410 E CA 1.405 57.874 56.400 0.116 0.000 0.799 410 E CB -0.875 28.889 29.700 0.106 0.000 0.748 410 E HN 0.627 nan 8.360 nan 0.000 0.449 411 A N -0.534 122.313 122.820 0.046 0.000 1.908 411 A HA -0.194 4.126 4.320 0.000 0.000 0.218 411 A C 2.414 180.014 177.584 0.027 0.000 1.181 411 A CA 2.165 54.214 52.037 0.020 0.000 0.627 411 A CB -0.975 18.033 19.000 0.013 0.000 0.818 411 A HN 0.337 nan 8.150 nan 0.000 0.445 412 T N 0.001 114.593 114.554 0.063 0.000 2.857 412 T HA 0.081 4.431 4.350 0.000 0.000 0.266 412 T C 2.213 176.960 174.700 0.077 0.000 1.048 412 T CA 1.326 63.480 62.100 0.090 0.000 1.139 412 T CB -0.348 68.617 68.868 0.162 0.000 0.874 412 T HN 0.584 nan 8.240 nan 0.000 0.455 413 A N 0.818 123.699 122.820 0.102 0.000 1.873 413 A HA -0.014 4.306 4.320 0.000 0.000 0.215 413 A C 2.547 180.125 177.584 -0.010 0.000 1.186 413 A CA 1.319 53.387 52.037 0.053 0.000 0.616 413 A CB -1.153 17.936 19.000 0.148 0.000 0.823 413 A HN 0.324 nan 8.150 nan 0.000 0.442 414 V N 0.147 119.988 119.914 -0.122 0.000 2.427 414 V HA -0.108 4.012 4.120 0.000 0.000 0.248 414 V C 2.478 178.521 176.094 -0.086 0.000 1.051 414 V CA 2.379 64.476 62.300 -0.338 0.000 1.048 414 V CB -0.927 30.547 31.823 -0.581 0.000 0.666 414 V HN 0.568 nan 8.190 nan 0.000 0.456 415 G N -0.751 108.024 108.800 -0.042 0.000 2.440 415 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 415 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 415 G C 1.748 176.641 174.900 -0.012 0.000 1.154 415 G CA 1.043 46.140 45.100 -0.004 0.000 0.767 415 G HN 0.723 nan 8.290 nan 0.000 0.552 416 A N -0.031 122.771 122.820 -0.030 0.000 1.930 416 A HA 0.141 4.461 4.320 0.000 0.000 0.217 416 A C 2.598 180.115 177.584 -0.111 0.000 1.175 416 A CA 1.696 53.697 52.037 -0.060 0.000 0.627 416 A CB -0.509 18.452 19.000 -0.066 0.000 0.815 416 A HN 0.246 nan 8.150 nan 0.000 0.443 417 V N 0.011 119.858 119.914 -0.112 0.000 2.307 417 V HA -0.238 3.882 4.120 0.000 0.000 0.245 417 V C 2.587 178.510 176.094 -0.284 0.000 1.045 417 V CA 2.409 64.567 62.300 -0.237 0.000 1.024 417 V CB -0.679 31.068 31.823 -0.126 0.000 0.651 417 V HN 0.741 nan 8.190 nan 0.000 0.449 418 E N 0.977 121.144 120.200 -0.055 0.000 2.038 418 E HA -0.234 4.116 4.350 0.000 0.000 0.195 418 E C 2.136 178.753 176.600 0.029 0.000 1.000 418 E CA 1.931 58.381 56.400 0.085 0.000 0.803 418 E CB -0.579 29.247 29.700 0.210 0.000 0.750 418 E HN 0.493 nan 8.360 nan 0.000 0.448 419 A N 0.294 123.103 122.820 -0.018 0.000 1.917 419 A HA -0.249 4.071 4.320 0.000 0.000 0.219 419 A C 2.432 179.967 177.584 -0.082 0.000 1.182 419 A CA 2.683 54.700 52.037 -0.034 0.000 0.633 419 A CB -1.183 17.793 19.000 -0.040 0.000 0.819 419 A HN 0.474 nan 8.150 nan 0.000 0.448 420 S N -1.337 114.255 115.700 -0.181 0.000 2.402 420 S HA -0.101 4.369 4.470 0.000 0.000 0.229 420 S C 1.699 176.123 174.600 -0.294 0.000 1.021 420 S CA 1.351 59.388 58.200 -0.270 0.000 0.974 420 S CB -0.672 62.297 63.200 -0.385 0.000 0.800 420 S HN 0.341 nan 8.310 nan 0.000 0.484 421 F N 2.324 122.154 119.950 -0.200 0.000 2.128 421 F HA 0.211 4.739 4.527 0.001 0.000 0.295 421 F C 2.538 178.272 175.800 -0.109 0.000 1.100 421 F CA 1.139 59.024 58.000 -0.191 0.000 1.260 421 F CB -0.746 38.101 39.000 -0.256 0.000 1.009 421 F HN 0.194 nan 8.300 nan 0.000 0.476 422 K N 0.750 121.215 120.400 0.107 0.000 2.074 422 K HA -0.207 4.113 4.320 0.000 0.000 0.209 422 K C 1.722 178.336 176.600 0.025 0.000 1.048 422 K CA 2.004 58.325 56.287 0.057 0.000 0.926 422 K CB -0.631 31.893 32.500 0.039 0.000 0.713 422 K HN 0.427 nan 8.250 nan 0.000 0.444 423 C N -1.961 117.335 119.300 -0.006 0.000 2.881 423 C HA 0.558 5.018 4.460 0.000 0.000 0.290 423 C C 1.096 176.066 174.990 -0.034 0.000 1.362 423 C CA -0.963 58.043 59.018 -0.020 0.000 1.757 423 C CB -1.633 26.087 27.740 -0.033 0.000 2.265 423 C HN 0.666 nan 8.230 nan 0.000 0.600 424 C N 2.934 122.214 119.300 -0.033 0.000 3.267 424 C HA 0.107 4.567 4.460 0.000 0.000 0.260 424 C C 1.154 176.102 174.990 -0.071 0.000 1.396 424 C CA 0.993 59.981 59.018 -0.049 0.000 2.176 424 C CB -3.044 24.689 27.740 -0.013 0.000 1.417 424 C HN 1.162 nan 8.230 nan 0.000 0.517 425 S N 0.686 116.322 115.700 -0.107 0.000 2.576 425 S HA 0.530 5.000 4.470 0.000 0.000 0.272 425 S C 1.467 176.019 174.600 -0.080 0.000 1.352 425 S CA 0.544 58.681 58.200 -0.104 0.000 1.021 425 S CB 1.456 64.577 63.200 -0.133 0.000 0.887 425 S HN 2.090 nan 8.310 nan 0.000 0.542 426 G N 0.632 109.406 108.800 -0.043 0.000 2.484 426 G HA2 0.427 4.387 3.960 0.000 0.000 0.218 426 G HA3 0.427 4.387 3.960 0.000 0.000 0.218 426 G C 0.370 175.354 174.900 0.140 0.000 1.130 426 G CA 0.409 45.567 45.100 0.097 0.000 0.784 426 G HN 1.462 nan 8.290 nan 0.000 0.543 427 A N -1.259 121.573 122.820 0.019 0.000 2.567 427 A HA 0.614 4.934 4.320 0.000 0.000 0.291 427 A C -1.744 175.810 177.584 -0.050 0.000 1.048 427 A CA -0.717 51.343 52.037 0.038 0.000 0.661 427 A CB 0.425 19.598 19.000 0.288 0.000 1.288 427 A HN 0.136 nan 8.150 nan 0.000 0.424 428 I N 1.521 122.066 120.570 -0.042 0.000 2.382 428 I HA 0.369 4.539 4.170 0.000 0.000 0.286 428 I C -0.722 175.389 176.117 -0.011 0.000 1.002 428 I CA -0.282 60.982 61.300 -0.061 0.000 1.135 428 I CB 1.372 39.314 38.000 -0.098 0.000 1.288 428 I HN 0.464 nan 8.210 nan 0.000 0.448 429 I N 7.189 127.757 120.570 -0.005 0.000 2.325 429 I HA 0.300 4.470 4.170 0.000 0.000 0.291 429 I C -0.463 175.664 176.117 0.018 0.000 1.019 429 I CA -0.575 60.745 61.300 0.034 0.000 1.302 429 I CB 1.209 39.233 38.000 0.040 0.000 1.401 429 I HN 0.198 nan 8.210 nan 0.000 0.485 430 V N 7.545 127.474 119.914 0.025 0.000 2.487 430 V HA 0.381 4.501 4.120 0.000 0.000 0.298 430 V C 0.044 176.197 176.094 0.099 0.000 1.028 430 V CA -0.660 61.646 62.300 0.009 0.000 0.860 430 V CB 1.899 33.654 31.823 -0.112 0.000 0.991 430 V HN 0.482 nan 8.190 nan 0.000 0.427 431 L N 4.215 125.544 121.223 0.177 0.000 2.281 431 L HA 0.666 5.006 4.340 0.000 0.000 0.285 431 L C 0.225 177.262 176.870 0.278 0.000 1.074 431 L CA 0.265 55.229 54.840 0.207 0.000 0.817 431 L CB 1.370 43.551 42.059 0.204 0.000 1.168 431 L HN 0.746 nan 8.230 nan 0.000 0.434 432 T N 1.131 115.807 114.554 0.204 0.000 2.956 432 T HA 0.213 4.563 4.350 0.000 0.000 0.312 432 T C 0.430 175.196 174.700 0.110 0.000 1.151 432 T CA -0.538 61.679 62.100 0.194 0.000 1.024 432 T CB 1.891 70.842 68.868 0.139 0.000 1.140 432 T HN 0.457 nan 8.240 nan 0.000 0.473 433 K N 1.585 122.029 120.400 0.072 0.000 2.141 433 K HA 0.136 4.456 4.320 0.000 0.000 0.202 433 K C 2.361 178.948 176.600 -0.021 0.000 1.045 433 K CA 1.233 57.523 56.287 0.004 0.000 0.971 433 K CB -0.418 32.037 32.500 -0.075 0.000 0.795 433 K HN 0.826 nan 8.250 nan 0.000 0.459 434 S N -1.263 114.412 115.700 -0.042 0.000 2.539 434 S HA 0.359 4.830 4.470 0.000 0.000 0.221 434 S C 1.594 176.140 174.600 -0.090 0.000 0.987 434 S CA 0.581 58.750 58.200 -0.051 0.000 0.929 434 S CB 0.749 63.910 63.200 -0.065 0.000 0.832 434 S HN 0.698 nan 8.310 nan 0.000 0.492 435 G N 1.591 110.314 108.800 -0.129 0.000 2.268 435 G HA2 -0.403 3.557 3.960 0.000 0.000 0.240 435 G HA3 -0.403 3.557 3.960 0.000 0.000 0.240 435 G C 1.096 175.524 174.900 -0.787 0.000 1.010 435 G CA 0.683 45.591 45.100 -0.320 0.000 0.618 435 G HN 0.641 nan 8.290 nan 0.000 0.516 436 R N -0.499 119.670 120.500 -0.552 0.000 2.096 436 R HA -0.169 4.171 4.340 0.000 0.000 0.240 436 R C 2.153 178.347 176.300 -0.175 0.000 1.139 436 R CA 2.454 58.291 56.100 -0.438 0.000 0.952 436 R CB -1.330 28.915 30.300 -0.091 0.000 0.854 436 R HN 0.989 nan 8.270 nan 0.000 0.436 437 Y N 0.791 120.998 120.300 -0.155 0.000 2.165 437 Y HA -0.028 4.522 4.550 -0.000 0.000 0.286 437 Y C 2.538 178.394 175.900 -0.073 0.000 1.155 437 Y CA 1.299 59.359 58.100 -0.065 0.000 1.164 437 Y CB -1.227 37.265 38.460 0.053 0.000 0.978 437 Y HN 0.371 nan 8.280 nan 0.000 0.513 438 A N -0.712 122.043 122.820 -0.108 0.000 1.933 438 A HA -0.212 4.108 4.320 0.000 0.000 0.218 438 A C 1.985 179.514 177.584 -0.092 0.000 1.175 438 A CA 1.754 53.708 52.037 -0.137 0.000 0.628 438 A CB -1.220 17.738 19.000 -0.070 0.000 0.814 438 A HN 0.751 nan 8.150 nan 0.000 0.444 439 H N -0.811 118.088 119.070 -0.285 0.000 2.387 439 H HA -0.152 4.403 4.556 -0.000 0.000 0.299 439 H C 2.323 177.543 175.328 -0.181 0.000 1.090 439 H CA 1.335 57.095 56.048 -0.480 0.000 1.332 439 H CB -0.007 29.358 29.762 -0.661 0.000 1.386 439 H HN 0.613 nan 8.280 nan 0.000 0.516 440 Q N 0.385 120.209 119.800 0.039 0.000 2.124 440 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 440 Q C 2.589 178.660 176.000 0.118 0.000 0.977 440 Q CA 1.315 57.169 55.803 0.084 0.000 0.850 440 Q CB 0.105 28.931 28.738 0.146 0.000 0.901 440 Q HN 0.273 nan 8.270 nan 0.000 0.429 441 V N 0.811 120.748 119.914 0.037 0.000 2.358 441 V HA -0.259 3.861 4.120 0.000 0.000 0.246 441 V C 2.197 178.362 176.094 0.118 0.000 1.047 441 V CA 1.817 64.157 62.300 0.067 0.000 1.035 441 V CB -0.844 30.929 31.823 -0.084 0.000 0.658 441 V HN 0.397 nan 8.190 nan 0.000 0.452 442 A N 1.045 123.907 122.820 0.070 0.000 2.015 442 A HA -0.211 4.109 4.320 0.000 0.000 0.219 442 A C 2.327 179.977 177.584 0.110 0.000 1.163 442 A CA 1.654 53.753 52.037 0.103 0.000 0.646 442 A CB -0.556 18.525 19.000 0.135 0.000 0.806 442 A HN 0.685 nan 8.150 nan 0.000 0.448 443 R N -1.901 118.623 120.500 0.040 0.000 2.193 443 R HA -0.132 4.208 4.340 0.000 0.000 0.229 443 R C 0.859 177.052 176.300 -0.177 0.000 1.110 443 R CA 1.715 57.760 56.100 -0.090 0.000 0.988 443 R CB -0.544 29.620 30.300 -0.226 0.000 0.871 443 R HN 0.484 nan 8.270 nan 0.000 0.458 444 Y N 0.754 121.157 120.300 0.172 0.000 2.466 444 Y HA 0.306 4.856 4.550 -0.000 0.000 0.272 444 Y C 0.074 176.148 175.900 0.290 0.000 1.169 444 Y CA -0.379 57.887 58.100 0.276 0.000 1.285 444 Y CB 0.441 39.116 38.460 0.359 0.000 1.078 444 Y HN -0.067 nan 8.280 nan 0.000 0.523 445 R N -0.544 120.124 120.500 0.279 0.000 3.205 445 R HA -0.145 4.195 4.340 0.000 0.000 0.249 445 R C -2.948 173.503 176.300 0.252 0.000 0.937 445 R CA 0.112 56.361 56.100 0.248 0.000 0.641 445 R CB -2.178 28.282 30.300 0.265 0.000 1.114 445 R HN 0.280 nan 8.270 nan 0.000 0.451 446 P HA 0.056 nan 4.420 nan 0.000 0.270 446 P C 0.811 177.956 177.300 -0.258 0.000 1.223 446 P CA -0.243 62.657 63.100 -0.335 0.000 0.785 446 P CB 0.562 32.039 31.700 -0.370 0.000 0.923 447 R N 1.877 122.039 120.500 -0.564 0.000 2.090 447 R HA 0.047 4.387 4.340 0.000 0.000 0.228 447 R C 0.662 176.799 176.300 -0.270 0.000 1.110 447 R CA 0.636 56.482 56.100 -0.423 0.000 0.973 447 R CB -0.487 29.471 30.300 -0.569 0.000 0.869 447 R HN 0.607 nan 8.270 nan 0.000 0.440 448 A N 2.730 125.347 122.820 -0.338 0.000 2.462 448 A HA 0.266 4.586 4.320 0.000 0.000 0.243 448 A C -2.206 175.266 177.584 -0.186 0.000 1.076 448 A CA -1.301 50.591 52.037 -0.240 0.000 0.773 448 A CB 0.007 18.861 19.000 -0.243 0.000 1.010 448 A HN 0.264 nan 8.150 nan 0.000 0.493 449 P HA 0.193 nan 4.420 nan 0.000 0.271 449 P C -0.771 176.497 177.300 -0.054 0.000 1.216 449 P CA 0.326 63.327 63.100 -0.165 0.000 0.776 449 P CB 0.442 31.900 31.700 -0.403 0.000 0.881 450 I N 3.841 124.418 120.570 0.012 0.000 2.306 450 I HA 0.277 4.447 4.170 0.000 0.000 0.288 450 I C 0.647 176.839 176.117 0.125 0.000 1.036 450 I CA -0.567 60.757 61.300 0.041 0.000 1.221 450 I CB 0.339 38.355 38.000 0.026 0.000 1.385 450 I HN 0.117 nan 8.210 nan 0.000 0.472 451 I N 6.256 126.916 120.570 0.149 0.000 2.308 451 I HA 0.275 4.445 4.170 0.000 0.000 0.293 451 I C 0.638 176.843 176.117 0.147 0.000 1.078 451 I CA -0.110 61.322 61.300 0.221 0.000 1.292 451 I CB 0.873 39.017 38.000 0.241 0.000 1.423 451 I HN 0.594 nan 8.210 nan 0.000 0.493 452 A N 7.479 130.381 122.820 0.137 0.000 2.294 452 A HA 0.542 4.862 4.320 0.000 0.000 0.316 452 A C -0.249 177.405 177.584 0.117 0.000 1.359 452 A CA -0.434 51.660 52.037 0.095 0.000 0.956 452 A CB 0.322 19.358 19.000 0.059 0.000 1.155 452 A HN 0.472 nan 8.150 nan 0.000 0.544 453 V N 2.865 122.864 119.914 0.141 0.000 2.432 453 V HA 0.576 4.696 4.120 0.000 0.000 0.271 453 V C 0.674 176.863 176.094 0.158 0.000 1.046 453 V CA 0.130 62.547 62.300 0.195 0.000 0.945 453 V CB 1.004 32.968 31.823 0.235 0.000 0.992 453 V HN 0.927 nan 8.190 nan 0.000 0.471 454 T N 4.326 118.971 114.554 0.150 0.000 2.883 454 T HA 0.458 4.808 4.350 0.000 0.000 0.301 454 T C 0.496 175.245 174.700 0.080 0.000 1.158 454 T CA -0.639 61.522 62.100 0.101 0.000 1.007 454 T CB 1.799 70.712 68.868 0.075 0.000 1.186 454 T HN 0.641 nan 8.240 nan 0.000 0.499 455 R N 1.101 121.629 120.500 0.046 0.000 2.365 455 R HA 0.233 4.573 4.340 0.000 0.000 0.223 455 R C 0.344 176.652 176.300 0.014 0.000 0.899 455 R CA -0.260 55.849 56.100 0.015 0.000 1.059 455 R CB 0.264 30.564 30.300 0.000 0.000 1.086 455 R HN 0.379 nan 8.270 nan 0.000 0.522 456 N N 1.806 120.520 118.700 0.024 0.000 2.420 456 N HA 0.084 4.824 4.740 0.000 0.000 0.249 456 N C -2.112 173.419 175.510 0.036 0.000 1.033 456 N CA -1.945 51.117 53.050 0.019 0.000 0.944 456 N CB 1.748 40.242 38.487 0.011 0.000 1.113 456 N HN -0.169 nan 8.380 nan 0.000 0.502 457 P HA -0.122 nan 4.420 nan 0.000 0.218 457 P C 1.168 178.506 177.300 0.064 0.000 1.149 457 P CA 1.083 64.220 63.100 0.061 0.000 0.817 457 P CB 0.419 32.147 31.700 0.047 0.000 0.785 458 Q N -0.742 119.085 119.800 0.045 0.000 2.079 458 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 458 Q C 1.808 177.843 176.000 0.058 0.000 0.974 458 Q CA 1.887 57.718 55.803 0.047 0.000 0.840 458 Q CB -0.616 28.141 28.738 0.031 0.000 0.898 458 Q HN 0.102 nan 8.270 nan 0.000 0.430 459 T N 0.666 115.251 114.554 0.051 0.000 2.720 459 T HA -0.175 4.175 4.350 0.000 0.000 0.268 459 T C 1.749 176.481 174.700 0.054 0.000 1.037 459 T CA 1.315 63.450 62.100 0.058 0.000 1.144 459 T CB -0.395 68.495 68.868 0.036 0.000 0.864 459 T HN 0.475 nan 8.240 nan 0.000 0.444 460 A N 1.544 124.391 122.820 0.045 0.000 1.972 460 A HA -0.105 4.215 4.320 0.000 0.000 0.219 460 A C 2.380 179.950 177.584 -0.022 0.000 1.169 460 A CA 1.305 53.350 52.037 0.013 0.000 0.635 460 A CB -0.386 18.653 19.000 0.065 0.000 0.810 460 A HN 0.442 nan 8.150 nan 0.000 0.446 461 R N -0.881 119.652 120.500 0.054 0.000 2.075 461 R HA -0.032 4.308 4.340 0.000 0.000 0.226 461 R C 2.270 178.647 176.300 0.129 0.000 1.114 461 R CA 1.314 57.481 56.100 0.111 0.000 0.972 461 R CB -0.281 30.085 30.300 0.110 0.000 0.869 461 R HN 0.630 nan 8.270 nan 0.000 0.437 462 Q N 0.243 120.110 119.800 0.111 0.000 2.369 462 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 462 Q C 1.925 178.040 176.000 0.193 0.000 0.963 462 Q CA 0.951 56.844 55.803 0.150 0.000 0.894 462 Q CB 0.116 28.947 28.738 0.155 0.000 0.965 462 Q HN 0.323 nan 8.270 nan 0.000 0.475 463 A N 0.447 123.345 122.820 0.130 0.000 2.121 463 A HA -0.186 4.134 4.320 0.000 0.000 0.218 463 A C 1.409 179.068 177.584 0.126 0.000 1.154 463 A CA 0.945 53.075 52.037 0.154 0.000 0.679 463 A CB -0.479 18.533 19.000 0.020 0.000 0.795 463 A HN 0.357 nan 8.150 nan 0.000 0.458 464 H N -0.314 118.831 119.070 0.126 0.000 2.518 464 H HA 0.002 4.558 4.556 -0.000 0.000 0.289 464 H C 1.663 177.033 175.328 0.070 0.000 1.051 464 H CA 1.137 57.234 56.048 0.081 0.000 1.280 464 H CB -0.130 29.655 29.762 0.038 0.000 1.380 464 H HN 0.454 nan 8.280 nan 0.000 0.566 465 L N -0.081 121.238 121.223 0.159 0.000 2.456 465 L HA -0.114 4.226 4.340 0.000 0.000 0.224 465 L C -0.008 176.712 176.870 -0.251 0.000 1.148 465 L CA 0.542 55.348 54.840 -0.058 0.000 0.825 465 L CB -0.148 41.812 42.059 -0.166 0.000 0.937 465 L HN 0.123 nan 8.230 nan 0.000 0.450 466 Y N -0.458 119.841 120.300 -0.002 0.000 2.331 466 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 466 Y C 0.582 176.502 175.900 0.034 0.000 0.976 466 Y CA -1.277 56.812 58.100 -0.017 0.000 1.137 466 Y CB 0.852 39.282 38.460 -0.050 0.000 1.172 466 Y HN -0.096 nan 8.280 nan 0.000 0.478 467 R N 2.010 122.589 120.500 0.132 0.000 2.494 467 R HA 0.213 4.553 4.340 0.000 0.000 0.291 467 R C 1.175 177.557 176.300 0.138 0.000 0.953 467 R CA 1.508 57.678 56.100 0.117 0.000 1.098 467 R CB -0.536 29.816 30.300 0.087 0.000 0.911 467 R HN 0.991 nan 8.270 nan 0.000 0.407 468 G N 3.818 112.691 108.800 0.123 0.000 2.199 468 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 468 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 468 G C 0.233 175.206 174.900 0.122 0.000 0.982 468 G CA 0.137 45.294 45.100 0.096 0.000 0.632 468 G HN 0.573 nan 8.290 nan 0.000 0.529 469 I N 0.981 121.646 120.570 0.158 0.000 2.396 469 I HA 0.419 4.589 4.170 0.000 0.000 0.289 469 I C -0.151 176.077 176.117 0.186 0.000 1.056 469 I CA -0.480 60.911 61.300 0.153 0.000 1.365 469 I CB 0.713 38.796 38.000 0.138 0.000 1.407 469 I HN 0.102 nan 8.210 nan 0.000 0.509 470 F N 10.317 130.303 119.950 0.060 0.000 2.311 470 F HA 0.458 4.985 4.527 -0.000 0.000 0.371 470 F C -2.215 173.609 175.800 0.040 0.000 1.083 470 F CA -2.592 55.460 58.000 0.088 0.000 1.113 470 F CB 0.899 40.016 39.000 0.196 0.000 1.349 470 F HN 0.243 nan 8.300 nan 0.000 0.470 471 P HA 0.198 nan 4.420 nan 0.000 0.281 471 P C -1.137 176.060 177.300 -0.172 0.000 1.252 471 P CA -0.055 62.927 63.100 -0.197 0.000 0.778 471 P CB 1.597 33.107 31.700 -0.317 0.000 0.895 472 V N 2.153 122.090 119.914 0.038 0.000 2.604 472 V HA 0.520 4.640 4.120 0.000 0.000 0.305 472 V C -0.553 175.736 176.094 0.325 0.000 1.043 472 V CA -1.258 61.141 62.300 0.163 0.000 0.888 472 V CB 1.833 33.706 31.823 0.083 0.000 0.995 472 V HN 0.293 nan 8.190 nan 0.000 0.429 473 L N 5.859 127.318 121.223 0.392 0.000 2.255 473 L HA 0.582 4.922 4.340 0.000 0.000 0.289 473 L C 0.011 176.973 176.870 0.153 0.000 1.046 473 L CA -0.128 54.872 54.840 0.266 0.000 0.816 473 L CB 0.500 42.699 42.059 0.235 0.000 1.197 473 L HN 1.067 nan 8.230 nan 0.000 0.427 474 C N 6.309 125.618 119.300 0.016 0.000 2.482 474 C HA 0.303 4.763 4.460 0.000 0.000 0.378 474 C C 1.484 176.318 174.990 -0.259 0.000 1.284 474 C CA -0.570 58.230 59.018 -0.362 0.000 1.826 474 C CB -0.389 27.213 27.740 -0.231 0.000 2.473 474 C HN 0.891 nan 8.230 nan 0.000 0.562 475 K N 2.915 123.115 120.400 -0.334 0.000 2.356 475 K HA 0.131 4.451 4.320 0.000 0.000 0.195 475 K C 0.409 176.906 176.600 -0.172 0.000 1.037 475 K CA 0.207 56.370 56.287 -0.206 0.000 1.014 475 K CB -0.189 32.197 32.500 -0.192 0.000 0.815 475 K HN 0.728 nan 8.250 nan 0.000 0.507 476 D N 2.973 123.247 120.400 -0.209 0.000 2.419 476 D HA 0.057 4.697 4.640 0.000 0.000 0.236 476 D C -2.160 174.083 176.300 -0.095 0.000 1.165 476 D CA -0.799 53.115 54.000 -0.143 0.000 0.882 476 D CB 0.439 41.149 40.800 -0.150 0.000 1.201 476 D HN -0.009 nan 8.370 nan 0.000 0.443 477 P HA 0.117 nan 4.420 nan 0.000 0.281 477 P C -0.467 176.814 177.300 -0.032 0.000 1.249 477 P CA -0.638 62.437 63.100 -0.043 0.000 0.810 477 P CB 0.640 32.321 31.700 -0.033 0.000 1.008 478 V N 3.409 123.315 119.914 -0.014 0.000 2.557 478 V HA -0.056 4.064 4.120 0.000 0.000 0.301 478 V C 0.946 177.044 176.094 0.006 0.000 1.026 478 V CA 0.277 62.579 62.300 0.004 0.000 1.137 478 V CB -0.452 31.388 31.823 0.029 0.000 0.917 478 V HN 0.489 nan 8.190 nan 0.000 0.484 479 Q N 3.714 123.516 119.800 0.003 0.000 2.368 479 Q HA 0.288 4.629 4.340 0.000 0.000 0.237 479 Q C 1.395 177.418 176.000 0.038 0.000 0.987 479 Q CA 0.492 56.300 55.803 0.009 0.000 0.896 479 Q CB 0.585 29.318 28.738 -0.009 0.000 1.241 479 Q HN 0.883 nan 8.270 nan 0.000 0.485 480 E N 1.391 121.614 120.200 0.037 0.000 2.046 480 E HA 0.054 4.404 4.350 0.000 0.000 0.190 480 E C 0.710 177.359 176.600 0.081 0.000 0.982 480 E CA 1.096 57.528 56.400 0.053 0.000 0.800 480 E CB -0.185 29.538 29.700 0.037 0.000 0.756 480 E HN 0.724 nan 8.360 nan 0.000 0.449 481 A N -0.263 122.598 122.820 0.068 0.000 2.444 481 A HA 0.378 4.698 4.320 0.000 0.000 0.287 481 A C 0.684 178.343 177.584 0.125 0.000 1.195 481 A CA 0.076 52.169 52.037 0.093 0.000 0.858 481 A CB -0.789 18.244 19.000 0.056 0.000 1.117 481 A HN 0.635 nan 8.150 nan 0.000 0.521 482 W N 3.618 124.919 121.300 0.001 0.000 2.318 482 W HA -0.300 4.359 4.660 -0.000 0.000 0.313 482 W C 2.015 178.540 176.519 0.011 0.000 1.221 482 W CA 2.980 60.328 57.345 0.004 0.000 1.266 482 W CB -0.096 29.359 29.460 -0.008 0.000 1.150 482 W HN 0.710 nan 8.180 nan 0.000 0.496 483 A N 0.279 123.175 122.820 0.128 0.000 1.940 483 A HA -0.206 4.114 4.320 0.000 0.000 0.219 483 A C 1.832 179.325 177.584 -0.152 0.000 1.176 483 A CA 3.052 55.050 52.037 -0.066 0.000 0.631 483 A CB -1.552 17.500 19.000 0.086 0.000 0.814 483 A HN 0.462 nan 8.150 nan 0.000 0.446 484 E N -0.315 119.838 120.200 -0.078 0.000 2.152 484 E HA -0.182 4.168 4.350 0.000 0.000 0.192 484 E C 1.649 178.178 176.600 -0.119 0.000 0.983 484 E CA 1.465 57.822 56.400 -0.072 0.000 0.818 484 E CB -0.763 28.921 29.700 -0.026 0.000 0.758 484 E HN 0.710 nan 8.360 nan 0.000 0.467 485 D N -0.451 119.846 120.400 -0.172 0.000 2.123 485 D HA -0.093 4.547 4.640 0.000 0.000 0.200 485 D C 1.930 178.068 176.300 -0.269 0.000 0.976 485 D CA 1.280 55.167 54.000 -0.189 0.000 0.831 485 D CB 0.033 40.730 40.800 -0.172 0.000 0.974 485 D HN 0.246 nan 8.370 nan 0.000 0.469 486 V N 0.906 120.523 119.914 -0.495 0.000 2.295 486 V HA -0.229 3.891 4.120 0.000 0.000 0.246 486 V C 1.857 177.815 176.094 -0.227 0.000 1.049 486 V CA 2.040 64.060 62.300 -0.466 0.000 1.024 486 V CB -0.543 30.813 31.823 -0.778 0.000 0.648 486 V HN 0.216 nan 8.190 nan 0.000 0.447 487 D N -0.288 119.998 120.400 -0.190 0.000 2.149 487 D HA -0.167 4.473 4.640 0.000 0.000 0.198 487 D C 1.908 178.182 176.300 -0.044 0.000 0.990 487 D CA 1.171 55.115 54.000 -0.092 0.000 0.839 487 D CB -0.297 40.460 40.800 -0.071 0.000 0.948 487 D HN 0.336 nan 8.370 nan 0.000 0.460 488 L N 0.967 122.157 121.223 -0.055 0.000 2.005 488 L HA -0.100 4.240 4.340 0.000 0.000 0.207 488 L C 2.243 179.136 176.870 0.037 0.000 1.072 488 L CA 1.688 56.518 54.840 -0.016 0.000 0.744 488 L CB -0.326 41.707 42.059 -0.044 0.000 0.895 488 L HN -0.158 nan 8.230 nan 0.000 0.433 489 R N -1.244 119.269 120.500 0.022 0.000 2.081 489 R HA -0.123 4.217 4.340 0.000 0.000 0.235 489 R C 2.141 178.541 176.300 0.166 0.000 1.131 489 R CA 1.545 57.713 56.100 0.114 0.000 0.960 489 R CB -0.634 29.707 30.300 0.069 0.000 0.856 489 R HN 0.302 nan 8.270 nan 0.000 0.436 490 V N 1.499 121.456 119.914 0.072 0.000 2.332 490 V HA -0.262 3.858 4.120 0.000 0.000 0.248 490 V C 1.815 177.960 176.094 0.086 0.000 1.055 490 V CA 1.970 64.307 62.300 0.063 0.000 1.038 490 V CB -0.605 31.223 31.823 0.007 0.000 0.651 490 V HN 0.351 nan 8.190 nan 0.000 0.450 491 N N -0.453 118.300 118.700 0.088 0.000 2.244 491 N HA -0.161 4.579 4.740 0.000 0.000 0.183 491 N C 1.563 177.170 175.510 0.162 0.000 1.016 491 N CA 1.086 54.195 53.050 0.099 0.000 0.866 491 N CB -0.299 38.233 38.487 0.075 0.000 0.980 491 N HN 0.445 nan 8.380 nan 0.000 0.430 492 F N 1.322 121.292 119.950 0.034 0.000 2.069 492 F HA -0.135 4.392 4.527 0.000 0.000 0.298 492 F C 2.115 177.960 175.800 0.075 0.000 1.113 492 F CA 1.572 59.599 58.000 0.046 0.000 1.214 492 F CB -0.966 38.058 39.000 0.040 0.000 0.978 492 F HN 0.076 nan 8.300 nan 0.000 0.474 493 A N 0.554 123.363 122.820 -0.020 0.000 1.902 493 A HA -0.202 4.118 4.320 0.000 0.000 0.217 493 A C 2.246 179.869 177.584 0.064 0.000 1.181 493 A CA 1.936 53.934 52.037 -0.066 0.000 0.623 493 A CB -0.724 18.317 19.000 0.067 0.000 0.818 493 A HN 0.435 nan 8.150 nan 0.000 0.443 494 M N 0.124 119.800 119.600 0.127 0.000 2.108 494 M HA -0.136 4.344 4.480 0.000 0.000 0.261 494 M C 1.600 177.997 176.300 0.162 0.000 1.066 494 M CA 1.323 56.768 55.300 0.242 0.000 1.107 494 M CB -1.545 31.134 32.600 0.131 0.000 1.356 494 M HN 0.412 nan 8.290 nan 0.000 0.406 495 N N 0.246 118.966 118.700 0.033 0.000 2.216 495 N HA -0.066 4.674 4.740 0.000 0.000 0.183 495 N C 1.927 177.347 175.510 -0.150 0.000 1.017 495 N CA 0.970 54.006 53.050 -0.024 0.000 0.861 495 N CB -0.477 38.029 38.487 0.031 0.000 0.986 495 N HN 0.157 nan 8.380 nan 0.000 0.428 496 V N 0.971 120.727 119.914 -0.263 0.000 2.261 496 V HA -0.165 3.955 4.120 0.000 0.000 0.246 496 V C 2.474 178.260 176.094 -0.513 0.000 1.047 496 V CA 2.133 64.220 62.300 -0.355 0.000 1.015 496 V CB -1.313 30.274 31.823 -0.393 0.000 0.642 496 V HN 0.330 nan 8.190 nan 0.000 0.446 497 G N -0.286 108.190 108.800 -0.539 0.000 2.476 497 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 497 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 497 G C 1.667 175.888 174.900 -1.131 0.000 1.164 497 G CA 1.210 45.616 45.100 -1.157 0.000 0.768 497 G HN 0.491 nan 8.290 nan 0.000 0.560 498 K N 0.525 120.545 120.400 -0.634 0.000 2.057 498 K HA 0.098 4.418 4.320 0.000 0.000 0.207 498 K C 2.878 179.293 176.600 -0.309 0.000 1.049 498 K CA 1.062 57.147 56.287 -0.337 0.000 0.931 498 K CB -0.239 32.211 32.500 -0.085 0.000 0.714 498 K HN 0.264 nan 8.250 nan 0.000 0.440 499 A N 1.172 123.811 122.820 -0.302 0.000 2.067 499 A HA -0.102 4.219 4.320 0.000 0.000 0.219 499 A C 1.560 178.961 177.584 -0.304 0.000 1.158 499 A CA 1.083 52.981 52.037 -0.233 0.000 0.661 499 A CB -0.142 18.755 19.000 -0.172 0.000 0.801 499 A HN 0.179 nan 8.150 nan 0.000 0.452 500 R N -1.491 118.691 120.500 -0.531 0.000 2.468 500 R HA 0.250 4.590 4.340 0.000 0.000 0.280 500 R C 1.035 177.033 176.300 -0.502 0.000 0.963 500 R CA 0.449 56.169 56.100 -0.634 0.000 1.083 500 R CB 0.128 29.738 30.300 -1.150 0.000 1.200 500 R HN 0.585 nan 8.270 nan 0.000 0.541 501 G N 1.251 109.836 108.800 -0.359 0.000 2.168 501 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 501 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 501 G C 0.571 175.459 174.900 -0.021 0.000 0.997 501 G CA 0.126 45.135 45.100 -0.152 0.000 0.708 501 G HN 0.266 nan 8.290 nan 0.000 0.520 502 F N -0.200 119.490 119.950 -0.433 0.000 2.186 502 F HA 0.294 4.822 4.527 0.000 0.000 0.299 502 F C 1.518 177.170 175.800 -0.245 0.000 1.090 502 F CA 0.939 58.691 58.000 -0.413 0.000 1.307 502 F CB -0.704 37.933 39.000 -0.605 0.000 1.019 502 F HN 0.422 nan 8.300 nan 0.000 0.489 503 F N -1.454 118.557 119.950 0.102 0.000 2.831 503 F HA 0.590 5.117 4.527 -0.000 0.000 0.318 503 F C -0.899 174.904 175.800 0.005 0.000 1.174 503 F CA -2.310 55.711 58.000 0.034 0.000 0.918 503 F CB 1.063 40.076 39.000 0.021 0.000 1.364 503 F HN -0.239 nan 8.300 nan 0.000 0.475 504 K N -0.519 120.079 120.400 0.329 0.000 2.480 504 K HA 0.802 5.122 4.320 0.000 0.000 0.258 504 K C -0.869 175.827 176.600 0.160 0.000 0.990 504 K CA -1.058 55.343 56.287 0.190 0.000 0.857 504 K CB 1.523 34.078 32.500 0.092 0.000 1.384 504 K HN 0.964 nan 8.250 nan 0.000 0.446 505 K N 0.330 120.793 120.400 0.105 0.000 2.550 505 K HA 0.235 4.555 4.320 0.000 0.000 0.280 505 K C 1.170 177.790 176.600 0.034 0.000 0.987 505 K CA 0.981 57.304 56.287 0.060 0.000 1.048 505 K CB -1.428 31.097 32.500 0.042 0.000 0.879 505 K HN 1.264 nan 8.250 nan 0.000 0.491 506 G N 1.303 110.107 108.800 0.007 0.000 2.217 506 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 506 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 506 G C 0.175 175.065 174.900 -0.017 0.000 0.990 506 G CA 0.299 45.396 45.100 -0.005 0.000 0.627 506 G HN 0.859 nan 8.290 nan 0.000 0.522 507 D N -0.003 120.387 120.400 -0.018 0.000 2.384 507 D HA 0.597 5.237 4.640 0.000 0.000 0.244 507 D C 0.802 177.036 176.300 -0.109 0.000 1.251 507 D CA 0.950 54.925 54.000 -0.042 0.000 0.961 507 D CB 0.989 41.788 40.800 -0.002 0.000 1.116 507 D HN 1.150 nan 8.370 nan 0.000 0.484 508 V N -0.401 119.442 119.914 -0.118 0.000 2.495 508 V HA 0.610 4.730 4.120 0.000 0.000 0.298 508 V C -0.042 175.936 176.094 -0.194 0.000 1.031 508 V CA -0.689 61.528 62.300 -0.139 0.000 0.871 508 V CB 1.767 33.538 31.823 -0.088 0.000 0.988 508 V HN 0.350 nan 8.190 nan 0.000 0.432 509 V N 2.930 122.706 119.914 -0.230 0.000 3.040 509 V HA 0.802 4.922 4.120 0.000 0.000 0.312 509 V C -0.532 175.470 176.094 -0.154 0.000 1.115 509 V CA -1.116 61.041 62.300 -0.240 0.000 0.998 509 V CB 1.927 33.508 31.823 -0.404 0.000 1.042 509 V HN 0.712 nan 8.190 nan 0.000 0.433 510 I N 2.638 123.134 120.570 -0.125 0.000 2.385 510 I HA 0.575 4.745 4.170 0.000 0.000 0.294 510 I C -0.331 175.748 176.117 -0.064 0.000 0.988 510 I CA -0.541 60.707 61.300 -0.086 0.000 1.265 510 I CB 1.604 39.551 38.000 -0.089 0.000 1.388 510 I HN 0.493 nan 8.210 nan 0.000 0.480 511 V N 7.143 127.037 119.914 -0.034 0.000 2.487 511 V HA 0.442 4.562 4.120 0.000 0.000 0.298 511 V C -0.110 176.007 176.094 0.038 0.000 1.028 511 V CA -0.599 61.699 62.300 -0.003 0.000 0.860 511 V CB 2.308 34.131 31.823 -0.000 0.000 0.991 511 V HN 0.433 nan 8.190 nan 0.000 0.427 512 L N 4.477 125.736 121.223 0.059 0.000 2.294 512 L HA 0.382 4.722 4.340 0.000 0.000 0.283 512 L C 1.450 178.480 176.870 0.266 0.000 1.015 512 L CA -0.353 54.580 54.840 0.156 0.000 0.831 512 L CB 1.839 43.926 42.059 0.047 0.000 1.217 512 L HN 0.857 nan 8.230 nan 0.000 0.420 513 T N -1.036 113.695 114.554 0.295 0.000 2.985 513 T HA 0.195 4.545 4.350 0.000 0.000 0.266 513 T C 1.214 176.163 174.700 0.415 0.000 1.076 513 T CA 0.520 62.801 62.100 0.302 0.000 1.135 513 T CB 0.186 69.248 68.868 0.324 0.000 0.890 513 T HN 0.876 nan 8.240 nan 0.000 0.480 514 G N 1.197 110.282 108.800 0.474 0.000 2.527 514 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 514 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 514 G C -0.398 174.762 174.900 0.433 0.000 1.175 514 G CA -0.071 45.298 45.100 0.448 0.000 0.962 514 G HN 0.673 nan 8.290 nan 0.000 0.560 515 W N 3.604 125.009 121.300 0.175 0.000 2.322 515 W HA 0.674 5.334 4.660 -0.000 0.000 0.307 515 W C 0.412 176.969 176.519 0.063 0.000 1.220 515 W CA -0.513 56.770 57.345 -0.104 0.000 1.210 515 W CB 0.782 30.044 29.460 -0.330 0.000 1.223 515 W HN 0.614 nan 8.180 nan 0.000 0.511 516 R N 8.015 128.169 120.500 -0.578 0.000 2.265 516 R HA 0.328 4.668 4.340 0.000 0.000 0.328 516 R C -2.300 173.614 176.300 -0.644 0.000 0.969 516 R CA -1.815 53.969 56.100 -0.527 0.000 0.832 516 R CB 1.036 30.708 30.300 -1.046 0.000 1.139 516 R HN 0.116 nan 8.270 nan 0.000 0.457 517 P HA -0.025 nan 4.420 nan 0.000 0.260 517 P C 0.388 177.630 177.300 -0.098 0.000 1.172 517 P CA 1.326 64.487 63.100 0.101 0.000 0.760 517 P CB 0.772 32.575 31.700 0.173 0.000 0.773 518 G N 2.041 110.808 108.800 -0.054 0.000 2.205 518 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 518 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 518 G C 1.148 175.911 174.900 -0.228 0.000 0.980 518 G CA 0.750 45.789 45.100 -0.102 0.000 0.632 518 G HN 0.726 nan 8.290 nan 0.000 0.533 519 S N -0.941 114.507 115.700 -0.419 0.000 2.665 519 S HA 0.671 5.141 4.470 0.000 0.000 0.240 519 S C 2.169 176.389 174.600 -0.633 0.000 1.081 519 S CA 1.560 59.483 58.200 -0.461 0.000 0.887 519 S CB 0.666 63.572 63.200 -0.490 0.000 0.805 519 S HN 2.564 nan 8.310 nan 0.000 0.486 520 G N 0.010 108.120 108.800 -1.151 0.000 2.447 520 G HA2 0.104 4.064 3.960 0.000 0.000 0.220 520 G HA3 0.104 4.064 3.960 0.000 0.000 0.220 520 G C -0.799 173.294 174.900 -1.344 0.000 1.261 520 G CA -0.665 43.419 45.100 -1.693 0.000 1.000 520 G HN 0.467 nan 8.290 nan 0.000 0.515 521 F N 1.615 121.155 119.950 -0.683 0.000 2.578 521 F HA 0.332 4.859 4.527 0.001 0.000 0.376 521 F C 2.373 178.001 175.800 -0.285 0.000 1.085 521 F CA 0.938 58.748 58.000 -0.316 0.000 1.260 521 F CB 1.190 40.098 39.000 -0.154 0.000 1.095 521 F HN 0.714 nan 8.300 nan 0.000 0.573 522 T N -1.206 113.351 114.554 0.005 0.000 2.904 522 T HA -0.126 4.224 4.350 0.000 0.000 0.267 522 T C 0.764 175.482 174.700 0.030 0.000 1.059 522 T CA 0.734 62.816 62.100 -0.030 0.000 1.137 522 T CB -0.348 68.563 68.868 0.072 0.000 0.879 522 T HN 0.616 nan 8.240 nan 0.000 0.467 523 N N 1.396 120.136 118.700 0.068 0.000 2.738 523 N HA -0.114 4.626 4.740 0.000 0.000 0.249 523 N C -0.888 174.670 175.510 0.080 0.000 1.047 523 N CA 1.057 54.135 53.050 0.046 0.000 0.707 523 N CB -1.936 36.558 38.487 0.011 0.000 0.937 523 N HN 0.536 nan 8.380 nan 0.000 0.545 524 T N 0.770 115.404 114.554 0.133 0.000 2.807 524 T HA 0.564 4.914 4.350 0.000 0.000 0.279 524 T C 0.295 175.080 174.700 0.141 0.000 0.993 524 T CA -0.514 61.663 62.100 0.128 0.000 0.970 524 T CB 1.936 70.893 68.868 0.149 0.000 0.950 524 T HN 0.191 nan 8.240 nan 0.000 0.441 525 M N 3.613 123.270 119.600 0.095 0.000 2.190 525 M HA 0.519 5.000 4.480 0.000 0.000 0.312 525 M C -0.989 175.338 176.300 0.046 0.000 0.990 525 M CA -0.621 54.722 55.300 0.071 0.000 0.927 525 M CB 1.047 33.677 32.600 0.049 0.000 1.571 525 M HN 0.358 nan 8.290 nan 0.000 0.427 526 R N 2.513 123.035 120.500 0.036 0.000 2.664 526 R HA 0.772 5.112 4.340 0.000 0.000 0.286 526 R C -0.981 175.313 176.300 -0.010 0.000 0.967 526 R CA -0.794 55.316 56.100 0.016 0.000 0.933 526 R CB 1.865 32.176 30.300 0.019 0.000 1.146 526 R HN 0.657 nan 8.270 nan 0.000 0.468 527 V N 2.183 122.086 119.914 -0.019 0.000 2.370 527 V HA 0.580 4.700 4.120 0.000 0.000 0.283 527 V C -0.335 175.732 176.094 -0.044 0.000 1.023 527 V CA -0.549 61.728 62.300 -0.038 0.000 0.857 527 V CB 1.662 33.465 31.823 -0.033 0.000 0.985 527 V HN 0.657 nan 8.190 nan 0.000 0.443 528 V N 6.738 126.611 119.914 -0.068 0.000 2.709 528 V HA 0.501 4.621 4.120 0.000 0.000 0.308 528 V C -2.601 173.433 176.094 -0.100 0.000 1.062 528 V CA -2.021 60.235 62.300 -0.073 0.000 0.901 528 V CB 2.560 34.340 31.823 -0.073 0.000 1.003 528 V HN 0.677 nan 8.190 nan 0.000 0.425 529 P HA 0.287 nan 4.420 nan 0.000 0.278 529 P C -0.589 176.648 177.300 -0.106 0.000 1.238 529 P CA -0.317 62.730 63.100 -0.088 0.000 0.794 529 P CB 0.805 32.474 31.700 -0.052 0.000 0.955 530 V N 5.529 125.364 119.914 -0.131 0.000 2.470 530 V HA 0.124 4.244 4.120 0.000 0.000 0.276 530 V C -1.677 174.398 176.094 -0.033 0.000 1.040 530 V CA -1.023 61.205 62.300 -0.120 0.000 1.008 530 V CB 0.096 31.840 31.823 -0.132 0.000 0.990 530 V HN 0.613 nan 8.190 nan 0.000 0.477 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.104 63.100 0.006 0.000 0.800 531 P CB 0.000 31.707 31.700 0.011 0.000 0.726