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 3i7z_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.671 176.600 0.119 0.000 1.382 2 E CA 0.000 56.447 56.400 0.079 0.000 0.976 2 E CB 0.000 29.740 29.700 0.067 0.000 0.812 3 M N 0.711 120.396 119.600 0.141 0.000 2.319 3 M HA 0.121 4.611 4.480 0.017 0.000 0.265 3 M C 1.758 178.238 176.300 0.300 0.000 1.068 3 M CA 1.861 57.306 55.300 0.241 0.000 1.118 3 M CB -0.149 32.569 32.600 0.197 0.000 1.395 3 M HN 0.080 nan 8.290 nan 0.000 0.435 4 E N 1.218 121.533 120.200 0.191 0.000 2.216 4 E HA -0.165 4.195 4.350 0.017 0.000 0.192 4 E C 2.077 178.798 176.600 0.202 0.000 0.988 4 E CA 0.866 57.373 56.400 0.178 0.000 0.834 4 E CB 0.048 29.793 29.700 0.076 0.000 0.772 4 E HN 0.679 nan 8.360 nan 0.000 0.479 5 K N 1.034 121.521 120.400 0.145 0.000 2.057 5 K HA -0.202 4.128 4.320 0.017 0.000 0.206 5 K C 2.062 178.723 176.600 0.101 0.000 1.050 5 K CA 1.456 57.808 56.287 0.107 0.000 0.935 5 K CB -0.085 32.459 32.500 0.073 0.000 0.715 5 K HN 0.054 nan 8.250 nan 0.000 0.439 6 E N -0.021 120.251 120.200 0.121 0.000 2.051 6 E HA -0.209 4.151 4.350 0.017 0.000 0.192 6 E C 1.921 178.518 176.600 -0.005 0.000 0.991 6 E CA 1.075 57.512 56.400 0.062 0.000 0.799 6 E CB -0.250 29.528 29.700 0.130 0.000 0.748 6 E HN 0.409 nan 8.360 nan 0.000 0.449 7 F N 1.809 121.739 119.950 -0.034 0.000 2.192 7 F HA -0.228 4.304 4.527 0.009 0.000 0.301 7 F C 2.203 177.987 175.800 -0.027 0.000 1.079 7 F CA 1.845 59.807 58.000 -0.063 0.000 1.303 7 F CB 0.039 39.110 39.000 0.118 0.000 1.024 7 F HN 0.056 nan 8.300 nan 0.000 0.494 8 E N 0.570 120.873 120.200 0.172 0.000 2.072 8 E HA -0.199 4.161 4.350 0.017 0.000 0.191 8 E C 2.109 178.653 176.600 -0.094 0.000 0.985 8 E CA 1.749 58.199 56.400 0.084 0.000 0.801 8 E CB -0.394 29.388 29.700 0.137 0.000 0.750 8 E HN 0.646 nan 8.360 nan 0.000 0.452 9 Q N -0.141 119.584 119.800 -0.125 0.000 2.084 9 Q HA -0.115 4.235 4.340 0.017 0.000 0.202 9 Q C 2.380 178.206 176.000 -0.291 0.000 0.978 9 Q CA 1.639 57.342 55.803 -0.166 0.000 0.844 9 Q CB -0.247 28.405 28.738 -0.144 0.000 0.898 9 Q HN 0.342 nan 8.270 nan 0.000 0.426 10 I N 0.853 121.128 120.570 -0.492 0.000 2.252 10 I HA -0.234 3.946 4.170 0.017 0.000 0.245 10 I C 1.736 177.410 176.117 -0.738 0.000 1.102 10 I CA 0.953 61.761 61.300 -0.820 0.000 1.385 10 I CB -0.214 36.869 38.000 -1.530 0.000 1.064 10 I HN 0.157 nan 8.210 nan 0.000 0.414 11 D N 1.033 121.129 120.400 -0.506 0.000 2.077 11 D HA -0.190 4.460 4.640 0.017 0.000 0.196 11 D C 2.111 178.346 176.300 -0.108 0.000 0.986 11 D CA 1.155 55.068 54.000 -0.144 0.000 0.829 11 D CB -0.152 40.562 40.800 -0.143 0.000 0.983 11 D HN 0.102 nan 8.370 nan 0.000 0.453 12 K N 0.252 120.584 120.400 -0.114 0.000 2.107 12 K HA -0.175 4.155 4.320 0.017 0.000 0.211 12 K C 1.710 178.264 176.600 -0.077 0.000 1.049 12 K CA 1.907 58.153 56.287 -0.068 0.000 0.927 12 K CB -0.070 32.394 32.500 -0.060 0.000 0.714 12 K HN 0.182 nan 8.250 nan 0.000 0.452 13 S N -1.298 114.327 115.700 -0.125 0.000 2.540 13 S HA 0.165 4.645 4.470 0.017 0.000 0.218 13 S C 0.744 175.277 174.600 -0.113 0.000 0.977 13 S CA 0.259 58.392 58.200 -0.111 0.000 0.918 13 S CB 0.602 63.725 63.200 -0.128 0.000 0.806 13 S HN 0.485 nan 8.310 nan 0.000 0.496 14 G N 1.032 109.757 108.800 -0.126 0.000 2.367 14 G HA2 -0.210 3.760 3.960 0.017 0.000 0.295 14 G HA3 -0.210 3.760 3.960 0.017 0.000 0.295 14 G C 0.192 175.028 174.900 -0.108 0.000 1.019 14 G CA 0.282 45.340 45.100 -0.069 0.000 1.224 14 G HN 0.588 nan 8.290 nan 0.000 0.510 15 S N -1.206 114.326 115.700 -0.280 0.000 2.664 15 S HA 0.257 4.737 4.470 0.017 0.000 0.245 15 S C 1.550 176.009 174.600 -0.235 0.000 1.019 15 S CA -0.013 58.043 58.200 -0.240 0.000 0.996 15 S CB -0.032 63.000 63.200 -0.279 0.000 0.878 15 S HN 0.612 nan 8.310 nan 0.000 0.493 16 W N 2.222 123.478 121.300 -0.074 0.000 2.358 16 W HA -0.120 4.547 4.660 0.011 0.000 0.303 16 W C 2.564 179.108 176.519 0.041 0.000 1.208 16 W CA 1.070 58.386 57.345 -0.047 0.000 1.274 16 W CB -0.415 28.996 29.460 -0.081 0.000 1.138 16 W HN 0.382 nan 8.180 nan 0.000 0.515 17 A N 0.482 123.450 122.820 0.246 0.000 1.908 17 A HA -0.110 4.220 4.320 0.017 0.000 0.218 17 A C 2.056 179.751 177.584 0.186 0.000 1.181 17 A CA 2.495 54.660 52.037 0.214 0.000 0.627 17 A CB -1.272 17.813 19.000 0.142 0.000 0.818 17 A HN 0.217 nan 8.150 nan 0.000 0.445 18 A N -0.109 122.765 122.820 0.090 0.000 1.873 18 A HA -0.003 4.327 4.320 0.017 0.000 0.215 18 A C 1.980 179.589 177.584 0.042 0.000 1.186 18 A CA 1.485 53.545 52.037 0.038 0.000 0.616 18 A CB -0.487 18.502 19.000 -0.019 0.000 0.823 18 A HN 0.377 nan 8.150 nan 0.000 0.442 19 I N -1.236 119.350 120.570 0.028 0.000 2.264 19 I HA -0.236 3.944 4.170 0.017 0.000 0.248 19 I C 2.364 178.577 176.117 0.159 0.000 1.111 19 I CA 1.578 62.903 61.300 0.042 0.000 1.382 19 I CB -1.425 36.552 38.000 -0.039 0.000 1.060 19 I HN 0.579 nan 8.210 nan 0.000 0.418 20 Y N 1.846 122.211 120.300 0.108 0.000 2.220 20 Y HA -0.250 4.311 4.550 0.018 0.000 0.291 20 Y C 2.731 178.691 175.900 0.099 0.000 1.129 20 Y CA 1.817 59.997 58.100 0.133 0.000 1.161 20 Y CB -0.403 38.151 38.460 0.158 0.000 0.997 20 Y HN 0.122 nan 8.280 nan 0.000 0.522 21 Q N 0.738 120.541 119.800 0.006 0.000 2.234 21 Q HA -0.180 4.170 4.340 0.017 0.000 0.206 21 Q C 1.508 177.467 176.000 -0.069 0.000 0.980 21 Q CA 2.146 57.901 55.803 -0.079 0.000 0.869 21 Q CB -0.407 28.337 28.738 0.010 0.000 0.912 21 Q HN 0.500 nan 8.270 nan 0.000 0.436 22 D N -0.573 119.809 120.400 -0.029 0.000 2.117 22 D HA -0.093 4.557 4.640 0.017 0.000 0.198 22 D C 1.802 178.109 176.300 0.013 0.000 0.982 22 D CA 1.053 55.056 54.000 0.006 0.000 0.828 22 D CB -0.123 40.683 40.800 0.009 0.000 0.967 22 D HN 0.353 nan 8.370 nan 0.000 0.464 23 I N 0.840 121.392 120.570 -0.031 0.000 2.208 23 I HA -0.258 3.922 4.170 0.017 0.000 0.245 23 I C 2.462 178.523 176.117 -0.093 0.000 1.097 23 I CA 1.089 62.365 61.300 -0.039 0.000 1.363 23 I CB -0.095 37.900 38.000 -0.009 0.000 1.051 23 I HN -0.093 nan 8.210 nan 0.000 0.413 24 R N -0.648 119.728 120.500 -0.206 0.000 2.096 24 R HA -0.196 4.154 4.340 0.017 0.000 0.235 24 R C 2.406 178.677 176.300 -0.048 0.000 1.127 24 R CA 1.265 57.264 56.100 -0.167 0.000 0.968 24 R CB -0.575 29.575 30.300 -0.249 0.000 0.861 24 R HN 0.513 nan 8.270 nan 0.000 0.440 25 H N 0.941 119.951 119.070 -0.099 0.000 2.395 25 H HA -0.039 4.527 4.556 0.017 0.000 0.299 25 H C 0.948 176.240 175.328 -0.061 0.000 1.070 25 H CA 1.293 57.300 56.048 -0.067 0.000 1.356 25 H CB 0.434 30.163 29.762 -0.055 0.000 1.401 25 H HN 0.281 nan 8.280 nan 0.000 0.524 26 E N 0.360 120.529 120.200 -0.053 0.000 2.474 26 E HA 0.193 4.553 4.350 0.017 0.000 0.194 26 E C 0.596 177.136 176.600 -0.100 0.000 1.041 26 E CA -0.070 56.273 56.400 -0.094 0.000 0.874 26 E CB 0.501 30.197 29.700 -0.007 0.000 0.914 26 E HN 0.352 nan 8.360 nan 0.000 0.498 27 A N 1.322 124.093 122.820 -0.082 0.000 2.466 27 A HA 0.145 4.475 4.320 0.017 0.000 0.238 27 A C 0.463 177.974 177.584 -0.121 0.000 1.074 27 A CA -0.219 51.785 52.037 -0.055 0.000 0.774 27 A CB 0.392 19.385 19.000 -0.012 0.000 1.015 27 A HN 0.063 nan 8.150 nan 0.000 0.498 28 S N 0.416 116.035 115.700 -0.135 0.000 2.579 28 S HA 0.294 4.774 4.470 0.017 0.000 0.275 28 S C -0.196 174.142 174.600 -0.435 0.000 1.345 28 S CA -0.004 57.966 58.200 -0.383 0.000 1.031 28 S CB 0.527 63.460 63.200 -0.445 0.000 0.892 28 S HN 0.718 nan 8.310 nan 0.000 0.529 29 D N 0.725 120.684 120.400 -0.736 0.000 2.542 29 D HA 0.503 5.153 4.640 0.017 0.000 0.252 29 D C -1.503 174.316 176.300 -0.801 0.000 1.222 29 D CA -0.385 53.303 54.000 -0.521 0.000 0.895 29 D CB 0.281 40.914 40.800 -0.278 0.000 1.207 29 D HN 0.175 nan 8.370 nan 0.000 0.558 30 F N 2.708 122.325 119.950 -0.555 0.000 2.579 30 F HA 0.573 5.110 4.527 0.017 0.000 0.324 30 F C -1.726 173.980 175.800 -0.156 0.000 1.058 30 F CA -2.092 55.610 58.000 -0.497 0.000 0.944 30 F CB 1.297 39.791 39.000 -0.843 0.000 1.245 30 F HN 0.110 nan 8.300 nan 0.000 0.477 31 P HA 0.174 nan 4.420 nan 0.000 0.275 31 P C -0.571 176.882 177.300 0.255 0.000 1.228 31 P CA -0.237 62.968 63.100 0.175 0.000 0.786 31 P CB 0.714 32.483 31.700 0.116 0.000 0.927 32 C N 2.615 122.045 119.300 0.216 0.000 2.557 32 C HA 0.270 4.740 4.460 0.017 0.000 0.281 32 C C 2.209 177.259 174.990 0.100 0.000 1.490 32 C CA -0.319 58.818 59.018 0.197 0.000 1.771 32 C CB -1.767 26.090 27.740 0.196 0.000 2.887 32 C HN 0.749 nan 8.230 nan 0.000 0.527 33 R N 0.937 121.487 120.500 0.083 0.000 2.094 33 R HA -0.141 4.209 4.340 0.017 0.000 0.239 33 R C 1.801 178.094 176.300 -0.011 0.000 1.137 33 R CA 2.057 58.178 56.100 0.035 0.000 0.943 33 R CB -0.240 30.083 30.300 0.038 0.000 0.850 33 R HN 0.427 nan 8.270 nan 0.000 0.433 34 V N 1.114 121.022 119.914 -0.009 0.000 2.295 34 V HA -0.229 3.901 4.120 0.017 0.000 0.246 34 V C 2.539 178.459 176.094 -0.291 0.000 1.049 34 V CA 1.886 64.136 62.300 -0.084 0.000 1.024 34 V CB -0.942 30.884 31.823 0.006 0.000 0.648 34 V HN 0.578 nan 8.190 nan 0.000 0.447 35 A N -0.584 122.076 122.820 -0.267 0.000 2.042 35 A HA -0.243 4.087 4.320 0.017 0.000 0.222 35 A C 2.107 179.504 177.584 -0.311 0.000 1.167 35 A CA 1.853 53.621 52.037 -0.449 0.000 0.649 35 A CB -0.341 18.658 19.000 -0.002 0.000 0.809 35 A HN 0.420 nan 8.150 nan 0.000 0.457 36 K N -0.683 119.619 120.400 -0.163 0.000 2.367 36 K HA 0.308 4.638 4.320 0.017 0.000 0.194 36 K C 0.331 176.874 176.600 -0.096 0.000 1.027 36 K CA -0.127 56.105 56.287 -0.091 0.000 1.075 36 K CB -0.378 32.105 32.500 -0.028 0.000 0.845 36 K HN 0.510 nan 8.250 nan 0.000 0.529 37 L N 2.144 123.288 121.223 -0.133 0.000 2.514 37 L HA -0.034 4.316 4.340 0.017 0.000 0.280 37 L C -1.161 175.654 176.870 -0.091 0.000 1.223 37 L CA -0.962 53.818 54.840 -0.100 0.000 0.864 37 L CB -0.003 41.990 42.059 -0.110 0.000 1.118 37 L HN -0.096 nan 8.230 nan 0.000 0.494 38 P HA -0.194 nan 4.420 nan 0.000 0.215 38 P C 1.164 178.442 177.300 -0.037 0.000 1.153 38 P CA 1.338 64.416 63.100 -0.037 0.000 0.853 38 P CB 0.077 31.764 31.700 -0.021 0.000 0.788 39 K N -1.355 119.022 120.400 -0.038 0.000 2.360 39 K HA -0.071 4.259 4.320 0.017 0.000 0.201 39 K C 1.122 177.705 176.600 -0.029 0.000 1.046 39 K CA 1.326 57.599 56.287 -0.023 0.000 0.945 39 K CB -0.585 31.906 32.500 -0.016 0.000 0.750 39 K HN 0.052 nan 8.250 nan 0.000 0.464 40 N N 1.046 119.697 118.700 -0.082 0.000 2.230 40 N HA 0.011 4.761 4.740 0.017 0.000 0.202 40 N C 0.926 176.396 175.510 -0.068 0.000 1.119 40 N CA 0.240 53.222 53.050 -0.113 0.000 0.851 40 N CB 0.614 38.861 38.487 -0.401 0.000 0.990 40 N HN 0.259 nan 8.380 nan 0.000 0.497 41 K N 2.328 122.703 120.400 -0.042 0.000 2.020 41 K HA -0.176 4.154 4.320 0.017 0.000 0.212 41 K C 1.356 177.964 176.600 0.014 0.000 1.050 41 K CA 1.943 58.221 56.287 -0.016 0.000 0.929 41 K CB -0.113 32.382 32.500 -0.008 0.000 0.714 41 K HN 0.203 nan 8.250 nan 0.000 0.443 42 N N 0.056 118.772 118.700 0.027 0.000 2.571 42 N HA -0.114 4.636 4.740 0.017 0.000 0.189 42 N C 0.695 176.246 175.510 0.068 0.000 1.154 42 N CA 0.833 53.906 53.050 0.038 0.000 0.907 42 N CB -0.073 38.436 38.487 0.038 0.000 0.977 42 N HN 0.250 nan 8.380 nan 0.000 0.449 43 R N -0.706 119.861 120.500 0.112 0.000 2.317 43 R HA 0.207 4.557 4.340 0.017 0.000 0.208 43 R C -0.434 175.972 176.300 0.176 0.000 0.914 43 R CA -0.039 56.170 56.100 0.182 0.000 1.060 43 R CB -0.024 30.463 30.300 0.313 0.000 1.015 43 R HN 0.220 nan 8.270 nan 0.000 0.498 44 N N 0.780 119.550 118.700 0.116 0.000 2.372 44 N HA 0.108 4.858 4.740 0.017 0.000 0.285 44 N C 0.159 175.652 175.510 -0.029 0.000 1.008 44 N CA -0.210 52.889 53.050 0.081 0.000 0.880 44 N CB 2.234 40.785 38.487 0.106 0.000 1.239 44 N HN 0.024 nan 8.380 nan 0.000 0.484 45 R N 2.032 122.456 120.500 -0.126 0.000 2.075 45 R HA 0.005 4.355 4.340 0.017 0.000 0.226 45 R C -0.382 175.604 176.300 -0.524 0.000 1.114 45 R CA 1.303 57.179 56.100 -0.373 0.000 0.972 45 R CB 0.199 30.186 30.300 -0.521 0.000 0.869 45 R HN 0.472 nan 8.270 nan 0.000 0.437 46 Y N 0.461 120.783 120.300 0.037 0.000 2.331 46 Y HA 0.273 4.834 4.550 0.017 0.000 0.334 46 Y C 0.540 176.464 175.900 0.039 0.000 0.960 46 Y CA -1.206 56.917 58.100 0.038 0.000 1.130 46 Y CB 1.626 40.109 38.460 0.040 0.000 1.164 46 Y HN 0.021 nan 8.280 nan 0.000 0.458 47 R N 0.216 120.823 120.500 0.178 0.000 2.316 47 R HA -0.060 4.290 4.340 0.017 0.000 0.202 47 R C -0.245 176.120 176.300 0.108 0.000 1.029 47 R CA 1.611 57.778 56.100 0.112 0.000 1.018 47 R CB -0.027 30.318 30.300 0.075 0.000 0.888 47 R HN 0.635 nan 8.270 nan 0.000 0.471 48 D N 0.161 120.640 120.400 0.131 0.000 2.440 48 D HA 0.059 4.709 4.640 0.017 0.000 0.216 48 D C -0.359 175.988 176.300 0.079 0.000 1.150 48 D CA -0.316 53.738 54.000 0.090 0.000 0.832 48 D CB 0.638 41.480 40.800 0.069 0.000 0.992 48 D HN 0.049 nan 8.370 nan 0.000 0.502 49 V N 0.943 120.925 119.914 0.113 0.000 2.357 49 V HA 0.386 4.516 4.120 0.017 0.000 0.281 49 V C -0.430 175.712 176.094 0.080 0.000 1.015 49 V CA -0.494 61.851 62.300 0.076 0.000 0.827 49 V CB 1.379 33.256 31.823 0.091 0.000 1.018 49 V HN 0.052 nan 8.190 nan 0.000 0.432 50 S N 6.315 122.035 115.700 0.034 0.000 2.542 50 S HA 0.691 5.171 4.470 0.017 0.000 0.293 50 S C -2.797 171.779 174.600 -0.040 0.000 1.089 50 S CA -1.157 57.076 58.200 0.055 0.000 0.961 50 S CB 2.723 65.975 63.200 0.085 0.000 1.062 50 S HN 0.589 nan 8.310 nan 0.000 0.483 51 P HA 0.312 nan 4.420 nan 0.000 0.279 51 P C -0.922 176.390 177.300 0.020 0.000 1.239 51 P CA -0.436 62.617 63.100 -0.078 0.000 0.789 51 P CB 0.232 31.930 31.700 -0.003 0.000 0.933 52 F N 1.503 121.491 119.950 0.063 0.000 2.553 52 F HA 0.001 4.538 4.527 0.017 0.000 0.356 52 F C 1.932 177.740 175.800 0.013 0.000 1.142 52 F CA 0.244 58.286 58.000 0.070 0.000 1.322 52 F CB -0.557 38.486 39.000 0.071 0.000 1.126 52 F HN 0.324 nan 8.300 nan 0.000 0.599 53 D N 0.630 121.191 120.400 0.268 0.000 2.133 53 D HA -0.262 4.388 4.640 0.017 0.000 0.195 53 D C 2.007 178.371 176.300 0.106 0.000 0.997 53 D CA 2.341 56.436 54.000 0.159 0.000 0.840 53 D CB -0.506 40.378 40.800 0.139 0.000 0.947 53 D HN 0.826 nan 8.370 nan 0.000 0.452 54 H N -0.411 118.687 119.070 0.047 0.000 2.521 54 H HA 0.060 4.626 4.556 0.016 0.000 0.286 54 H C 1.402 176.761 175.328 0.051 0.000 1.034 54 H CA 1.675 57.709 56.048 -0.023 0.000 1.278 54 H CB 0.019 29.656 29.762 -0.208 0.000 1.386 54 H HN 0.085 nan 8.280 nan 0.000 0.567 55 S N -0.018 115.460 115.700 -0.370 0.000 2.733 55 S HA 0.130 4.610 4.470 0.017 0.000 0.247 55 S C 0.654 175.219 174.600 -0.059 0.000 1.043 55 S CA -0.826 57.253 58.200 -0.201 0.000 1.066 55 S CB 0.002 63.045 63.200 -0.262 0.000 1.045 55 S HN 0.604 nan 8.310 nan 0.000 0.586 56 R N 1.435 121.917 120.500 -0.030 0.000 2.679 56 R HA 0.314 4.664 4.340 0.017 0.000 0.268 56 R C -0.227 176.055 176.300 -0.030 0.000 1.044 56 R CA -0.404 55.686 56.100 -0.017 0.000 1.105 56 R CB 0.141 30.468 30.300 0.046 0.000 0.989 56 R HN 0.187 nan 8.270 nan 0.000 0.447 57 I N 2.422 122.947 120.570 -0.075 0.000 2.474 57 I HA 0.133 4.313 4.170 0.017 0.000 0.287 57 I C 0.318 176.384 176.117 -0.086 0.000 1.048 57 I CA -0.336 60.915 61.300 -0.082 0.000 1.383 57 I CB 1.173 39.096 38.000 -0.128 0.000 1.412 57 I HN 0.643 nan 8.210 nan 0.000 0.531 58 K N 6.605 126.986 120.400 -0.032 0.000 2.265 58 K HA 0.513 4.843 4.320 0.017 0.000 0.267 58 K C -0.561 176.028 176.600 -0.019 0.000 0.994 58 K CA -0.641 55.645 56.287 -0.000 0.000 0.860 58 K CB 1.671 34.214 32.500 0.072 0.000 1.099 58 K HN 0.410 nan 8.250 nan 0.000 0.448 59 L N 3.151 124.332 121.223 -0.070 0.000 2.461 59 L HA 0.055 4.405 4.340 0.017 0.000 0.272 59 L C 0.870 177.770 176.870 0.050 0.000 1.197 59 L CA 0.051 54.830 54.840 -0.101 0.000 0.836 59 L CB 0.143 42.139 42.059 -0.105 0.000 1.105 59 L HN 0.718 nan 8.230 nan 0.000 0.477 60 H N 0.322 119.401 119.070 0.015 0.000 2.610 60 H HA 0.052 4.618 4.556 0.017 0.000 0.302 60 H C -0.007 175.338 175.328 0.029 0.000 1.063 60 H CA -0.472 55.592 56.048 0.026 0.000 1.159 60 H CB 0.131 29.919 29.762 0.044 0.000 1.427 60 H HN 0.521 nan 8.280 nan 0.000 0.553 61 Q N 1.040 120.909 119.800 0.114 0.000 2.256 61 Q HA 0.089 4.439 4.340 0.017 0.000 0.254 61 Q C 0.168 176.206 176.000 0.062 0.000 0.916 61 Q CA -0.500 55.350 55.803 0.079 0.000 0.932 61 Q CB 1.748 30.522 28.738 0.061 0.000 1.207 61 Q HN 0.127 nan 8.270 nan 0.000 0.426 62 E N 2.123 122.356 120.200 0.054 0.000 2.511 62 E HA -0.106 4.254 4.350 0.017 0.000 0.196 62 E C 0.332 176.953 176.600 0.035 0.000 1.066 62 E CA 0.712 57.137 56.400 0.042 0.000 0.871 62 E CB 0.157 29.878 29.700 0.035 0.000 0.863 62 E HN 0.839 nan 8.360 nan 0.000 0.520 63 D N -0.266 120.155 120.400 0.035 0.000 2.232 63 D HA -0.032 4.618 4.640 0.017 0.000 0.220 63 D C -0.202 176.113 176.300 0.026 0.000 0.982 63 D CA 0.649 54.667 54.000 0.031 0.000 0.892 63 D CB 0.268 41.090 40.800 0.037 0.000 1.040 63 D HN 0.035 nan 8.370 nan 0.000 0.463 64 N N -0.129 118.581 118.700 0.018 0.000 2.500 64 N HA 0.104 4.854 4.740 0.017 0.000 0.291 64 N C -1.302 174.199 175.510 -0.014 0.000 1.092 64 N CA -0.372 52.684 53.050 0.009 0.000 0.890 64 N CB 1.619 40.109 38.487 0.006 0.000 1.466 64 N HN -0.032 nan 8.380 nan 0.000 0.507 65 D N 1.861 122.272 120.400 0.018 0.000 2.325 65 D HA -0.018 4.632 4.640 0.017 0.000 0.225 65 D C -0.075 176.222 176.300 -0.004 0.000 1.096 65 D CA -0.102 53.900 54.000 0.004 0.000 0.844 65 D CB -0.534 40.292 40.800 0.043 0.000 0.925 65 D HN 0.403 nan 8.370 nan 0.000 0.513 66 Y N 1.193 121.424 120.300 -0.115 0.000 2.359 66 Y HA 0.415 4.975 4.550 0.017 0.000 0.334 66 Y C -0.518 175.290 175.900 -0.154 0.000 1.058 66 Y CA -0.811 57.225 58.100 -0.106 0.000 1.244 66 Y CB 0.427 38.843 38.460 -0.074 0.000 1.187 66 Y HN 0.003 nan 8.280 nan 0.000 0.510 67 I N 6.461 126.449 120.570 -0.970 0.000 2.686 67 I HA 0.276 4.456 4.170 0.017 0.000 0.295 67 I C -0.993 174.478 176.117 -1.076 0.000 1.114 67 I CA -0.951 59.833 61.300 -0.861 0.000 1.038 67 I CB 1.470 39.224 38.000 -0.409 0.000 1.238 67 I HN 0.627 nan 8.210 nan 0.000 0.420 68 N N 6.475 124.751 118.700 -0.706 0.000 2.498 68 N HA 0.428 5.178 4.740 0.017 0.000 0.277 68 N C -1.204 174.177 175.510 -0.216 0.000 1.208 68 N CA 0.294 53.150 53.050 -0.322 0.000 1.029 68 N CB 0.188 38.644 38.487 -0.053 0.000 1.403 68 N HN 0.676 nan 8.380 nan 0.000 0.500 69 A N 1.754 124.446 122.820 -0.214 0.000 2.577 69 A HA 0.594 4.924 4.320 0.017 0.000 0.297 69 A C -1.070 176.445 177.584 -0.116 0.000 1.060 69 A CA -0.682 51.264 52.037 -0.152 0.000 0.697 69 A CB 1.075 19.964 19.000 -0.184 0.000 1.281 69 A HN 0.343 nan 8.150 nan 0.000 0.402 70 S N 0.714 116.366 115.700 -0.081 0.000 2.502 70 S HA 0.580 5.060 4.470 0.017 0.000 0.304 70 S C -0.783 173.799 174.600 -0.030 0.000 1.097 70 S CA -0.492 57.678 58.200 -0.051 0.000 1.045 70 S CB 1.455 64.626 63.200 -0.047 0.000 1.019 70 S HN 1.083 nan 8.310 nan 0.000 0.481 71 L N 4.404 125.614 121.223 -0.021 0.000 2.313 71 L HA 0.507 4.857 4.340 0.017 0.000 0.282 71 L C -0.974 175.844 176.870 -0.086 0.000 1.092 71 L CA 0.207 55.023 54.840 -0.041 0.000 0.831 71 L CB -0.130 41.904 42.059 -0.041 0.000 1.159 71 L HN 0.625 nan 8.230 nan 0.000 0.442 72 I N 5.958 126.447 120.570 -0.134 0.000 2.337 72 I HA 0.262 4.442 4.170 0.017 0.000 0.285 72 I C -0.035 175.806 176.117 -0.460 0.000 1.041 72 I CA -0.451 60.653 61.300 -0.327 0.000 1.199 72 I CB 0.615 38.605 38.000 -0.017 0.000 1.370 72 I HN 0.598 nan 8.210 nan 0.000 0.470 73 K N 7.467 127.273 120.400 -0.991 0.000 2.299 73 K HA 0.406 4.736 4.320 0.017 0.000 0.268 73 K C -0.653 175.705 176.600 -0.403 0.000 1.075 73 K CA -0.660 55.305 56.287 -0.536 0.000 0.936 73 K CB 0.629 32.918 32.500 -0.352 0.000 1.228 73 K HN 0.438 nan 8.250 nan 0.000 0.454 74 M N 3.646 123.143 119.600 -0.170 0.000 2.094 74 M HA 0.107 4.597 4.480 0.017 0.000 0.348 74 M C 0.860 177.158 176.300 -0.004 0.000 1.267 74 M CA 0.184 55.470 55.300 -0.023 0.000 1.125 74 M CB 0.892 33.530 32.600 0.063 0.000 1.527 74 M HN 0.681 nan 8.290 nan 0.000 0.447 75 E N 2.356 122.580 120.200 0.040 0.000 2.006 75 E HA -0.181 4.179 4.350 0.017 0.000 0.192 75 E C 1.447 178.063 176.600 0.028 0.000 0.993 75 E CA 1.232 57.654 56.400 0.036 0.000 0.808 75 E CB 0.271 30.013 29.700 0.069 0.000 0.764 75 E HN 0.769 nan 8.360 nan 0.000 0.449 76 E N -0.042 120.184 120.200 0.043 0.000 2.085 76 E HA -0.223 4.137 4.350 0.017 0.000 0.194 76 E C 1.815 178.429 176.600 0.023 0.000 0.994 76 E CA 1.156 57.576 56.400 0.034 0.000 0.801 76 E CB -0.096 29.629 29.700 0.042 0.000 0.743 76 E HN 0.255 nan 8.360 nan 0.000 0.453 77 A N 0.190 123.025 122.820 0.026 0.000 2.067 77 A HA -0.115 4.215 4.320 0.017 0.000 0.217 77 A C 0.738 178.315 177.584 -0.013 0.000 1.156 77 A CA 1.027 53.073 52.037 0.015 0.000 0.683 77 A CB -0.126 18.895 19.000 0.034 0.000 0.808 77 A HN 0.447 nan 8.150 nan 0.000 0.455 78 Q N -1.880 117.905 119.800 -0.024 0.000 2.481 78 Q HA -0.200 4.150 4.340 0.017 0.000 0.283 78 Q C -0.066 175.875 176.000 -0.099 0.000 1.292 78 Q CA 1.019 56.792 55.803 -0.051 0.000 0.819 78 Q CB -1.776 26.939 28.738 -0.038 0.000 1.202 78 Q HN 0.742 nan 8.270 nan 0.000 0.446 79 R N 0.152 120.568 120.500 -0.139 0.000 2.686 79 R HA 0.607 4.957 4.340 0.017 0.000 0.283 79 R C -1.148 174.937 176.300 -0.359 0.000 0.978 79 R CA -0.328 55.599 56.100 -0.287 0.000 0.897 79 R CB 1.777 31.841 30.300 -0.394 0.000 1.192 79 R HN 0.084 nan 8.270 nan 0.000 0.457 80 S N 2.272 117.726 115.700 -0.409 0.000 2.501 80 S HA 0.556 5.036 4.470 0.017 0.000 0.301 80 S C -1.528 172.802 174.600 -0.450 0.000 1.096 80 S CA -0.497 57.505 58.200 -0.330 0.000 1.063 80 S CB 0.930 64.012 63.200 -0.197 0.000 1.042 80 S HN 0.407 nan 8.310 nan 0.000 0.494 81 Y N 0.576 120.824 120.300 -0.086 0.000 2.536 81 Y HA 0.585 5.145 4.550 0.017 0.000 0.347 81 Y C -0.151 175.704 175.900 -0.074 0.000 1.000 81 Y CA -1.016 57.053 58.100 -0.051 0.000 1.051 81 Y CB 1.006 39.462 38.460 -0.007 0.000 1.259 81 Y HN 0.450 nan 8.280 nan 0.000 0.468 82 I N 3.819 124.439 120.570 0.083 0.000 2.328 82 I HA 0.230 4.410 4.170 0.017 0.000 0.287 82 I C -1.204 174.919 176.117 0.010 0.000 1.012 82 I CA -0.537 60.764 61.300 0.002 0.000 1.195 82 I CB 0.724 38.679 38.000 -0.075 0.000 1.350 82 I HN 0.286 nan 8.210 nan 0.000 0.464 83 L N 6.296 127.520 121.223 0.002 0.000 2.289 83 L HA 0.537 4.887 4.340 0.017 0.000 0.285 83 L C 0.297 177.150 176.870 -0.028 0.000 1.049 83 L CA 0.334 55.168 54.840 -0.010 0.000 0.804 83 L CB 1.516 43.562 42.059 -0.022 0.000 1.195 83 L HN 0.512 nan 8.230 nan 0.000 0.428 84 T N 1.755 116.309 114.554 0.001 0.000 2.865 84 T HA 0.513 4.873 4.350 0.017 0.000 0.294 84 T C -0.878 173.829 174.700 0.012 0.000 1.119 84 T CA -0.676 61.413 62.100 -0.018 0.000 1.007 84 T CB 1.353 70.201 68.868 -0.034 0.000 1.225 84 T HN 0.659 nan 8.240 nan 0.000 0.515 85 Q N 0.924 120.707 119.800 -0.029 0.000 2.317 85 Q HA 0.614 4.964 4.340 0.017 0.000 0.229 85 Q C 0.477 176.387 176.000 -0.150 0.000 0.984 85 Q CA -0.939 54.853 55.803 -0.018 0.000 0.911 85 Q CB 0.351 29.084 28.738 -0.009 0.000 1.217 85 Q HN 0.739 nan 8.270 nan 0.000 0.501 86 G N 2.132 110.856 108.800 -0.127 0.000 2.335 86 G HA2 0.287 4.257 3.960 0.017 0.000 0.268 86 G HA3 0.287 4.257 3.960 0.017 0.000 0.268 86 G C -2.322 172.382 174.900 -0.327 0.000 1.228 86 G CA -0.994 43.916 45.100 -0.316 0.000 0.968 86 G HN 0.459 nan 8.290 nan 0.000 0.459 87 P HA -0.043 nan 4.420 nan 0.000 0.264 87 P C 0.092 177.274 177.300 -0.197 0.000 1.173 87 P CA 0.347 63.205 63.100 -0.403 0.000 0.761 87 P CB 0.604 31.893 31.700 -0.686 0.000 0.794 88 L N 5.536 126.684 121.223 -0.124 0.000 2.358 88 L HA 0.341 4.691 4.340 0.017 0.000 0.268 88 L C -1.242 175.605 176.870 -0.038 0.000 1.032 88 L CA -2.159 52.639 54.840 -0.071 0.000 0.805 88 L CB 1.271 43.297 42.059 -0.055 0.000 1.253 88 L HN 0.268 nan 8.230 nan 0.000 0.452 89 P HA -0.166 nan 4.420 nan 0.000 0.217 89 P C 0.589 177.894 177.300 0.008 0.000 1.148 89 P CA 1.255 64.359 63.100 0.007 0.000 0.828 89 P CB -0.022 31.679 31.700 0.001 0.000 0.783 90 N N -1.773 116.922 118.700 -0.009 0.000 2.353 90 N HA -0.014 4.736 4.740 0.017 0.000 0.185 90 N C 0.724 176.167 175.510 -0.111 0.000 1.098 90 N CA 1.028 54.064 53.050 -0.024 0.000 0.872 90 N CB -0.829 37.665 38.487 0.012 0.000 0.970 90 N HN 0.167 nan 8.380 nan 0.000 0.467 91 T N -3.962 110.535 114.554 -0.095 0.000 3.182 91 T HA 0.260 4.620 4.350 0.017 0.000 0.277 91 T C 1.433 176.033 174.700 -0.167 0.000 1.013 91 T CA -0.360 61.658 62.100 -0.137 0.000 0.900 91 T CB -0.915 68.019 68.868 0.111 0.000 1.098 91 T HN 0.084 nan 8.240 nan 0.000 0.543 92 C N 1.466 120.689 119.300 -0.128 0.000 2.432 92 C HA 0.158 4.628 4.460 0.017 0.000 0.277 92 C C 3.096 177.919 174.990 -0.279 0.000 1.249 92 C CA 1.095 60.047 59.018 -0.111 0.000 1.725 92 C CB -1.278 26.578 27.740 0.193 0.000 2.028 92 C HN 0.777 nan 8.230 nan 0.000 0.477 93 G N -0.533 108.143 108.800 -0.207 0.000 2.442 93 G HA2 -0.233 3.737 3.960 0.017 0.000 0.219 93 G HA3 -0.233 3.737 3.960 0.017 0.000 0.219 93 G C 1.093 175.919 174.900 -0.122 0.000 1.141 93 G CA 1.152 46.140 45.100 -0.188 0.000 0.763 93 G HN 0.759 nan 8.290 nan 0.000 0.554 94 H N -1.293 117.751 119.070 -0.044 0.000 2.357 94 H HA 0.020 4.586 4.556 0.017 0.000 0.301 94 H C 2.196 177.445 175.328 -0.132 0.000 1.082 94 H CA 0.966 56.971 56.048 -0.072 0.000 1.342 94 H CB -0.204 29.512 29.762 -0.076 0.000 1.389 94 H HN 0.342 nan 8.280 nan 0.000 0.511 95 F N 0.507 120.306 119.950 -0.251 0.000 2.091 95 F HA -0.294 4.243 4.527 0.016 0.000 0.299 95 F C 1.490 177.003 175.800 -0.480 0.000 1.103 95 F CA 1.583 59.297 58.000 -0.477 0.000 1.228 95 F CB -0.358 38.186 39.000 -0.761 0.000 0.984 95 F HN 0.138 nan 8.300 nan 0.000 0.477 96 W N 0.584 121.825 121.300 -0.099 0.000 2.476 96 W HA -0.001 4.669 4.660 0.017 0.000 0.281 96 W C 2.522 178.998 176.519 -0.071 0.000 1.230 96 W CA 0.911 58.188 57.345 -0.113 0.000 1.287 96 W CB -0.564 28.794 29.460 -0.170 0.000 1.108 96 W HN 0.079 nan 8.180 nan 0.000 0.567 97 E N 0.907 121.171 120.200 0.107 0.000 2.065 97 E HA -0.352 4.008 4.350 0.017 0.000 0.201 97 E C 2.131 178.734 176.600 0.003 0.000 1.016 97 E CA 2.118 58.560 56.400 0.071 0.000 0.818 97 E CB -0.407 29.321 29.700 0.046 0.000 0.749 97 E HN 0.269 nan 8.360 nan 0.000 0.453 98 M N 0.224 119.739 119.600 -0.140 0.000 2.065 98 M HA -0.194 4.296 4.480 0.017 0.000 0.259 98 M C 2.207 178.381 176.300 -0.210 0.000 1.069 98 M CA 1.677 56.835 55.300 -0.238 0.000 1.110 98 M CB -0.090 32.297 32.600 -0.355 0.000 1.328 98 M HN 0.103 nan 8.290 nan 0.000 0.405 99 V N 0.081 119.837 119.914 -0.264 0.000 2.282 99 V HA -0.338 3.792 4.120 0.017 0.000 0.249 99 V C 2.130 178.255 176.094 0.052 0.000 1.057 99 V CA 2.363 64.580 62.300 -0.139 0.000 1.032 99 V CB -1.132 30.655 31.823 -0.060 0.000 0.645 99 V HN 0.769 nan 8.190 nan 0.000 0.447 100 W N 1.071 122.368 121.300 -0.004 0.000 2.380 100 W HA -0.162 4.507 4.660 0.017 0.000 0.317 100 W C 2.403 178.910 176.519 -0.021 0.000 1.196 100 W CA 2.045 59.404 57.345 0.022 0.000 1.307 100 W CB -0.284 29.205 29.460 0.048 0.000 1.157 100 W HN 0.333 nan 8.180 nan 0.000 0.483 101 E N -0.203 120.092 120.200 0.159 0.000 2.085 101 E HA -0.266 4.094 4.350 0.017 0.000 0.194 101 E C 1.992 178.549 176.600 -0.072 0.000 0.994 101 E CA 1.409 57.809 56.400 -0.000 0.000 0.801 101 E CB -0.239 29.277 29.700 -0.307 0.000 0.743 101 E HN 0.160 nan 8.360 nan 0.000 0.453 102 Q N 0.123 119.859 119.800 -0.107 0.000 2.444 102 Q HA 0.037 4.387 4.340 0.017 0.000 0.206 102 Q C -0.036 175.907 176.000 -0.094 0.000 0.948 102 Q CA 0.317 56.065 55.803 -0.091 0.000 0.946 102 Q CB 0.334 29.004 28.738 -0.113 0.000 1.027 102 Q HN 0.216 nan 8.270 nan 0.000 0.513 103 K N 0.243 120.560 120.400 -0.139 0.000 3.129 103 K HA -0.104 4.226 4.320 0.017 0.000 0.273 103 K C -0.586 175.965 176.600 -0.081 0.000 1.123 103 K CA 0.332 56.524 56.287 -0.158 0.000 0.800 103 K CB -1.907 30.515 32.500 -0.130 0.000 1.238 103 K HN 0.074 nan 8.250 nan 0.000 0.492 104 S N 0.171 115.826 115.700 -0.075 0.000 2.576 104 S HA 0.181 4.661 4.470 0.017 0.000 0.276 104 S C 1.236 175.807 174.600 -0.048 0.000 1.339 104 S CA -0.362 57.808 58.200 -0.051 0.000 1.039 104 S CB 1.624 64.785 63.200 -0.065 0.000 0.902 104 S HN 0.456 nan 8.310 nan 0.000 0.516 105 R N 1.708 122.149 120.500 -0.098 0.000 2.279 105 R HA 0.287 4.637 4.340 0.017 0.000 0.195 105 R C 0.619 176.894 176.300 -0.040 0.000 0.905 105 R CA 0.585 56.569 56.100 -0.194 0.000 1.044 105 R CB -0.025 29.846 30.300 -0.714 0.000 1.056 105 R HN 0.655 nan 8.270 nan 0.000 0.535 106 G N -0.395 108.427 108.800 0.037 0.000 2.519 106 G HA2 0.588 4.558 3.960 0.017 0.000 0.307 106 G HA3 0.588 4.558 3.960 0.017 0.000 0.307 106 G C -1.696 173.317 174.900 0.188 0.000 1.266 106 G CA -0.524 44.687 45.100 0.185 0.000 0.970 106 G HN 0.001 nan 8.290 nan 0.000 0.481 107 V N 0.927 121.004 119.914 0.272 0.000 2.483 107 V HA 0.416 4.546 4.120 0.017 0.000 0.297 107 V C -0.420 175.768 176.094 0.156 0.000 1.027 107 V CA -0.666 61.783 62.300 0.249 0.000 0.855 107 V CB 1.778 33.868 31.823 0.445 0.000 0.995 107 V HN 0.570 nan 8.190 nan 0.000 0.424 108 V N 6.181 126.109 119.914 0.023 0.000 2.350 108 V HA 0.467 4.597 4.120 0.017 0.000 0.276 108 V C -0.004 175.912 176.094 -0.297 0.000 1.028 108 V CA -0.282 61.946 62.300 -0.120 0.000 0.860 108 V CB 1.382 32.982 31.823 -0.371 0.000 0.990 108 V HN 0.911 nan 8.190 nan 0.000 0.453 109 M N 5.802 125.188 119.600 -0.357 0.000 2.149 109 M HA 0.502 4.992 4.480 0.017 0.000 0.342 109 M C -0.410 175.740 176.300 -0.250 0.000 1.068 109 M CA -0.312 54.636 55.300 -0.586 0.000 0.991 109 M CB 1.168 33.448 32.600 -0.534 0.000 1.596 109 M HN 0.567 nan 8.290 nan 0.000 0.439 110 L N 4.136 125.159 121.223 -0.334 0.000 2.766 110 L HA 0.250 4.600 4.340 0.017 0.000 0.242 110 L C 0.457 177.258 176.870 -0.114 0.000 1.136 110 L CA -0.351 54.358 54.840 -0.218 0.000 0.933 110 L CB -0.397 41.361 42.059 -0.501 0.000 1.241 110 L HN 0.740 nan 8.230 nan 0.000 0.522 111 N N -0.040 118.646 118.700 -0.023 0.000 2.815 111 N HA 0.432 5.182 4.740 0.017 0.000 0.315 111 N C -0.602 175.094 175.510 0.310 0.000 1.320 111 N CA -0.765 52.344 53.050 0.099 0.000 0.846 111 N CB 1.473 40.000 38.487 0.067 0.000 1.344 111 N HN -0.097 nan 8.380 nan 0.000 0.593 112 R N -0.701 119.971 120.500 0.287 0.000 2.787 112 R HA 0.421 4.771 4.340 0.017 0.000 0.271 112 R C 1.090 177.553 176.300 0.271 0.000 0.993 112 R CA -0.922 55.393 56.100 0.358 0.000 0.993 112 R CB 1.819 32.278 30.300 0.265 0.000 1.155 112 R HN 0.281 nan 8.270 nan 0.000 0.486 113 V N 1.308 121.390 119.914 0.280 0.000 2.568 113 V HA -0.146 3.984 4.120 0.017 0.000 0.253 113 V C 0.814 176.989 176.094 0.134 0.000 1.072 113 V CA 1.646 64.061 62.300 0.193 0.000 1.084 113 V CB -0.277 31.628 31.823 0.135 0.000 0.676 113 V HN 0.608 nan 8.190 nan 0.000 0.469 114 M N -0.258 119.421 119.600 0.133 0.000 2.271 114 M HA 0.440 4.930 4.480 0.017 0.000 0.285 114 M C -1.620 174.744 176.300 0.106 0.000 1.059 114 M CA -0.269 55.092 55.300 0.101 0.000 0.940 114 M CB 2.137 34.782 32.600 0.075 0.000 1.636 114 M HN 0.058 nan 8.290 nan 0.000 0.460 115 E N 4.351 124.611 120.200 0.100 0.000 2.256 115 E HA 0.358 4.718 4.350 0.017 0.000 0.268 115 E C -0.869 175.779 176.600 0.080 0.000 0.877 115 E CA -0.875 55.584 56.400 0.098 0.000 0.757 115 E CB 1.616 31.383 29.700 0.111 0.000 1.183 115 E HN 0.567 nan 8.360 nan 0.000 0.418 116 K N 1.343 121.785 120.400 0.069 0.000 3.156 116 K HA -0.276 4.054 4.320 0.017 0.000 0.266 116 K C 0.654 177.282 176.600 0.048 0.000 0.966 116 K CA 0.968 57.287 56.287 0.054 0.000 0.719 116 K CB -1.799 30.731 32.500 0.050 0.000 1.333 116 K HN 1.166 nan 8.250 nan 0.000 0.468 117 G N -0.761 108.068 108.800 0.049 0.000 2.196 117 G HA2 -0.360 3.610 3.960 0.017 0.000 0.268 117 G HA3 -0.360 3.610 3.960 0.017 0.000 0.268 117 G C 0.094 175.021 174.900 0.045 0.000 0.975 117 G CA 0.756 45.881 45.100 0.042 0.000 0.648 117 G HN 0.465 nan 8.290 nan 0.000 0.538 118 S N -0.318 115.415 115.700 0.056 0.000 2.525 118 S HA 0.675 5.155 4.470 0.017 0.000 0.290 118 S C 0.038 174.679 174.600 0.067 0.000 1.152 118 S CA -0.697 57.541 58.200 0.062 0.000 1.072 118 S CB 1.937 65.182 63.200 0.076 0.000 1.027 118 S HN 0.348 nan 8.310 nan 0.000 0.500 119 L N 3.600 124.856 121.223 0.056 0.000 2.369 119 L HA 0.259 4.609 4.340 0.017 0.000 0.279 119 L C 1.224 178.134 176.870 0.066 0.000 1.108 119 L CA 0.443 55.314 54.840 0.052 0.000 0.852 119 L CB 0.314 42.390 42.059 0.028 0.000 1.169 119 L HN 0.542 nan 8.230 nan 0.000 0.452 120 K N 1.630 122.082 120.400 0.088 0.000 2.367 120 K HA 0.298 4.628 4.320 0.017 0.000 0.195 120 K C -0.298 176.359 176.600 0.094 0.000 1.060 120 K CA 0.248 56.603 56.287 0.114 0.000 1.022 120 K CB 0.386 32.972 32.500 0.144 0.000 0.894 120 K HN 0.558 nan 8.250 nan 0.000 0.540 121 C N 0.052 119.402 119.300 0.084 0.000 3.283 121 C HA 0.684 5.154 4.460 0.017 0.000 0.359 121 C C -0.955 174.081 174.990 0.078 0.000 1.160 121 C CA -0.981 58.086 59.018 0.081 0.000 1.232 121 C CB 0.897 28.744 27.740 0.179 0.000 1.571 121 C HN 0.438 nan 8.230 nan 0.000 0.522 122 A N 2.841 125.696 122.820 0.059 0.000 2.332 122 A HA 0.562 4.892 4.320 0.017 0.000 0.258 122 A C -0.033 177.608 177.584 0.094 0.000 1.087 122 A CA 0.030 52.102 52.037 0.059 0.000 0.802 122 A CB 0.302 19.329 19.000 0.043 0.000 1.042 122 A HN 0.983 nan 8.150 nan 0.000 0.489 123 Q N 1.040 120.810 119.800 -0.049 0.000 2.513 123 Q HA 0.260 4.610 4.340 0.017 0.000 0.227 123 Q C -0.346 175.552 176.000 -0.170 0.000 1.257 123 Q CA 0.441 56.067 55.803 -0.295 0.000 0.915 123 Q CB -0.497 28.018 28.738 -0.372 0.000 1.507 123 Q HN 0.707 nan 8.270 nan 0.000 0.543 124 Y N 1.453 121.759 120.300 0.010 0.000 2.457 124 Y HA 0.372 4.932 4.550 0.016 0.000 0.263 124 Y C -0.655 175.593 175.900 0.580 0.000 1.164 124 Y CA -1.260 56.998 58.100 0.264 0.000 1.274 124 Y CB -0.235 38.259 38.460 0.057 0.000 1.097 124 Y HN 0.405 nan 8.280 nan 0.000 0.523 125 W N 0.291 121.483 121.300 -0.181 0.000 2.936 125 W HA 0.796 5.465 4.660 0.016 0.000 0.338 125 W C -3.300 173.144 176.519 -0.125 0.000 1.121 125 W CA -3.407 53.869 57.345 -0.116 0.000 1.209 125 W CB 0.835 30.085 29.460 -0.350 0.000 1.420 125 W HN -0.337 nan 8.180 nan 0.000 0.516 126 P HA 0.072 nan 4.420 nan 0.000 0.271 126 P C 0.120 177.328 177.300 -0.153 0.000 1.226 126 P CA 0.215 63.220 63.100 -0.158 0.000 0.765 126 P CB 1.144 32.805 31.700 -0.064 0.000 0.835 127 Q N 1.269 120.928 119.800 -0.234 0.000 2.432 127 Q HA 0.035 4.385 4.340 0.017 0.000 0.205 127 Q C 0.070 176.053 176.000 -0.028 0.000 0.945 127 Q CA 0.923 56.657 55.803 -0.115 0.000 0.924 127 Q CB 0.150 28.785 28.738 -0.171 0.000 1.016 127 Q HN 0.462 nan 8.270 nan 0.000 0.503 128 K N -0.100 120.272 120.400 -0.047 0.000 2.471 128 K HA 0.157 4.487 4.320 0.017 0.000 0.252 128 K C -0.340 176.243 176.600 -0.028 0.000 0.938 128 K CA -0.317 55.952 56.287 -0.029 0.000 0.796 128 K CB 1.771 34.246 32.500 -0.042 0.000 1.161 128 K HN -0.165 nan 8.250 nan 0.000 0.425 129 E N 1.554 121.746 120.200 -0.014 0.000 2.114 129 E HA -0.274 4.086 4.350 0.017 0.000 0.199 129 E C 1.423 178.005 176.600 -0.029 0.000 1.008 129 E CA 1.772 58.162 56.400 -0.016 0.000 0.810 129 E CB 0.179 29.873 29.700 -0.010 0.000 0.739 129 E HN 0.593 nan 8.360 nan 0.000 0.456 130 E N 0.670 120.851 120.200 -0.031 0.000 2.481 130 E HA -0.073 4.287 4.350 0.017 0.000 0.195 130 E C -0.024 176.547 176.600 -0.048 0.000 1.047 130 E CA 0.550 56.928 56.400 -0.036 0.000 0.867 130 E CB 0.130 29.811 29.700 -0.030 0.000 0.858 130 E HN 0.068 nan 8.360 nan 0.000 0.513 131 K N 2.725 123.090 120.400 -0.058 0.000 2.530 131 K HA 0.106 4.436 4.320 0.017 0.000 0.230 131 K C -0.042 176.502 176.600 -0.093 0.000 1.002 131 K CA -0.399 55.842 56.287 -0.076 0.000 1.014 131 K CB 1.128 33.579 32.500 -0.082 0.000 1.286 131 K HN 0.163 nan 8.250 nan 0.000 0.480 132 E N 3.844 123.986 120.200 -0.097 0.000 2.371 132 E HA 0.197 4.557 4.350 0.017 0.000 0.257 132 E C -0.505 175.992 176.600 -0.170 0.000 1.134 132 E CA -0.273 56.057 56.400 -0.116 0.000 0.919 132 E CB 1.074 30.712 29.700 -0.103 0.000 1.025 132 E HN 0.299 nan 8.360 nan 0.000 0.438 133 M N 1.444 120.910 119.600 -0.224 0.000 2.404 133 M HA 0.441 4.931 4.480 0.017 0.000 0.338 133 M C -0.376 175.630 176.300 -0.489 0.000 1.150 133 M CA -0.664 54.398 55.300 -0.397 0.000 1.016 133 M CB 1.644 33.949 32.600 -0.492 0.000 1.672 133 M HN 0.427 nan 8.290 nan 0.000 0.448 134 I N 2.589 122.827 120.570 -0.553 0.000 2.389 134 I HA 0.341 4.521 4.170 0.017 0.000 0.288 134 I C -1.358 174.403 176.117 -0.593 0.000 0.999 134 I CA -0.475 60.557 61.300 -0.447 0.000 1.129 134 I CB 1.361 39.227 38.000 -0.225 0.000 1.288 134 I HN 0.530 nan 8.210 nan 0.000 0.444 135 F N 5.415 125.347 119.950 -0.030 0.000 2.335 135 F HA 0.315 4.852 4.527 0.017 0.000 0.365 135 F C 1.393 177.183 175.800 -0.018 0.000 1.122 135 F CA -0.489 57.508 58.000 -0.004 0.000 1.151 135 F CB 0.536 39.565 39.000 0.048 0.000 1.282 135 F HN 0.497 nan 8.300 nan 0.000 0.513 136 E N 1.326 121.570 120.200 0.074 0.000 2.107 136 E HA -0.186 4.174 4.350 0.017 0.000 0.191 136 E C 1.615 178.249 176.600 0.056 0.000 0.982 136 E CA 1.345 57.766 56.400 0.035 0.000 0.809 136 E CB -0.024 29.679 29.700 0.004 0.000 0.756 136 E HN 0.677 nan 8.360 nan 0.000 0.459 137 D N 0.830 121.276 120.400 0.076 0.000 2.149 137 D HA -0.155 4.495 4.640 0.017 0.000 0.198 137 D C 1.785 178.135 176.300 0.083 0.000 0.990 137 D CA 1.865 55.908 54.000 0.072 0.000 0.839 137 D CB -0.571 40.266 40.800 0.062 0.000 0.948 137 D HN 0.241 nan 8.370 nan 0.000 0.460 138 T N -4.266 110.348 114.554 0.099 0.000 3.085 138 T HA 0.154 4.514 4.350 0.017 0.000 0.264 138 T C 0.445 175.169 174.700 0.040 0.000 1.019 138 T CA -0.119 62.030 62.100 0.081 0.000 0.910 138 T CB -0.523 68.401 68.868 0.094 0.000 1.059 138 T HN 0.046 nan 8.240 nan 0.000 0.542 139 N N 0.729 119.455 118.700 0.043 0.000 2.714 139 N HA -0.124 4.626 4.740 0.017 0.000 0.253 139 N C -1.044 174.440 175.510 -0.043 0.000 1.024 139 N CA 0.398 53.445 53.050 -0.004 0.000 0.726 139 N CB -1.790 36.678 38.487 -0.032 0.000 0.908 139 N HN 0.701 nan 8.380 nan 0.000 0.542 140 L N -0.522 120.724 121.223 0.037 0.000 2.354 140 L HA 0.559 4.909 4.340 0.017 0.000 0.264 140 L C 0.265 177.181 176.870 0.076 0.000 1.008 140 L CA -0.884 53.965 54.840 0.016 0.000 0.819 140 L CB 2.073 44.179 42.059 0.079 0.000 1.339 140 L HN 0.069 nan 8.230 nan 0.000 0.420 141 K N 1.883 122.277 120.400 -0.010 0.000 2.378 141 K HA 0.725 5.055 4.320 0.017 0.000 0.252 141 K C -1.907 174.655 176.600 -0.063 0.000 0.931 141 K CA -0.635 55.625 56.287 -0.045 0.000 0.794 141 K CB 2.071 34.525 32.500 -0.076 0.000 1.181 141 K HN 0.379 nan 8.250 nan 0.000 0.425 142 L N 2.548 123.713 121.223 -0.097 0.000 2.409 142 L HA 0.552 4.902 4.340 0.017 0.000 0.272 142 L C -1.569 175.225 176.870 -0.126 0.000 0.980 142 L CA 0.139 54.885 54.840 -0.157 0.000 0.826 142 L CB 2.357 44.280 42.059 -0.226 0.000 1.268 142 L HN 0.706 nan 8.230 nan 0.000 0.407 143 T N 5.211 119.702 114.554 -0.104 0.000 2.928 143 T HA 0.404 4.764 4.350 0.017 0.000 0.296 143 T C -0.995 173.681 174.700 -0.040 0.000 1.000 143 T CA -0.387 61.673 62.100 -0.066 0.000 0.989 143 T CB 1.410 70.247 68.868 -0.052 0.000 1.005 143 T HN 0.520 nan 8.240 nan 0.000 0.442 144 L N 5.061 126.275 121.223 -0.015 0.000 2.418 144 L HA 0.296 4.646 4.340 0.017 0.000 0.274 144 L C 0.549 177.421 176.870 0.003 0.000 1.135 144 L CA 0.254 55.104 54.840 0.016 0.000 0.870 144 L CB -0.148 41.940 42.059 0.048 0.000 1.154 144 L HN 0.628 nan 8.230 nan 0.000 0.462 145 I N 2.305 122.876 120.570 0.003 0.000 3.039 145 I HA 0.179 4.359 4.170 0.017 0.000 0.270 145 I C 0.729 176.848 176.117 0.003 0.000 1.150 145 I CA 0.937 62.236 61.300 -0.001 0.000 1.448 145 I CB -0.567 37.431 38.000 -0.003 0.000 1.197 145 I HN 0.781 nan 8.210 nan 0.000 0.450 146 S N 1.162 116.865 115.700 0.005 0.000 2.587 146 S HA 0.550 5.030 4.470 0.017 0.000 0.269 146 S C -1.180 173.425 174.600 0.007 0.000 1.154 146 S CA -0.774 57.428 58.200 0.005 0.000 0.824 146 S CB 2.314 65.513 63.200 -0.001 0.000 1.118 146 S HN 0.283 nan 8.310 nan 0.000 0.462 147 E N 0.546 120.751 120.200 0.009 0.000 2.334 147 E HA 0.350 4.710 4.350 0.017 0.000 0.280 147 E C -1.992 174.603 176.600 -0.008 0.000 0.899 147 E CA -0.643 55.762 56.400 0.007 0.000 0.813 147 E CB 1.242 30.967 29.700 0.041 0.000 1.318 147 E HN 0.427 nan 8.360 nan 0.000 0.399 148 D N 4.556 124.941 120.400 -0.024 0.000 2.374 148 D HA 0.193 4.843 4.640 0.017 0.000 0.240 148 D C -0.587 175.655 176.300 -0.096 0.000 1.229 148 D CA -0.199 53.774 54.000 -0.045 0.000 0.895 148 D CB 0.368 41.150 40.800 -0.030 0.000 1.046 148 D HN 0.505 nan 8.370 nan 0.000 0.498 149 I N 4.400 124.912 120.570 -0.096 0.000 2.342 149 I HA 0.190 4.370 4.170 0.017 0.000 0.291 149 I C 0.981 176.973 176.117 -0.209 0.000 1.010 149 I CA -0.381 60.834 61.300 -0.141 0.000 1.308 149 I CB 0.754 38.709 38.000 -0.075 0.000 1.400 149 I HN 0.101 nan 8.210 nan 0.000 0.488 150 K N 3.224 123.401 120.400 -0.371 0.000 2.316 150 K HA 0.358 4.688 4.320 0.017 0.000 0.234 150 K C 1.040 177.492 176.600 -0.247 0.000 1.054 150 K CA -0.540 55.522 56.287 -0.375 0.000 0.879 150 K CB 1.590 33.666 32.500 -0.707 0.000 1.252 150 K HN 0.607 nan 8.250 nan 0.000 0.471 151 S N -0.006 115.645 115.700 -0.081 0.000 2.370 151 S HA -0.229 4.251 4.470 0.017 0.000 0.226 151 S C 1.594 176.244 174.600 0.084 0.000 1.033 151 S CA 1.705 59.932 58.200 0.046 0.000 1.011 151 S CB -0.466 62.822 63.200 0.147 0.000 0.852 151 S HN 0.742 nan 8.310 nan 0.000 0.457 152 Y N 0.053 120.299 120.300 -0.091 0.000 2.626 152 Y HA 0.594 5.156 4.550 0.021 0.000 0.248 152 Y C -0.008 175.799 175.900 -0.154 0.000 1.147 152 Y CA -1.791 56.240 58.100 -0.116 0.000 1.219 152 Y CB -0.339 38.048 38.460 -0.121 0.000 1.279 152 Y HN 0.448 nan 8.280 nan 0.000 0.541 153 Y N -2.022 117.922 120.300 -0.593 0.000 2.725 153 Y HA 0.821 5.381 4.550 0.016 0.000 0.333 153 Y C -1.529 174.251 175.900 -0.201 0.000 1.242 153 Y CA -1.714 56.118 58.100 -0.446 0.000 1.059 153 Y CB 1.183 39.345 38.460 -0.497 0.000 1.306 153 Y HN -0.149 nan 8.280 nan 0.000 0.454 154 T N 1.970 116.530 114.554 0.009 0.000 3.109 154 T HA 0.519 4.879 4.350 0.017 0.000 0.311 154 T C -1.516 173.252 174.700 0.114 0.000 1.011 154 T CA -0.671 61.406 62.100 -0.038 0.000 1.026 154 T CB 1.437 70.299 68.868 -0.011 0.000 1.047 154 T HN 0.661 nan 8.240 nan 0.000 0.448 155 V N 4.380 124.327 119.914 0.055 0.000 2.481 155 V HA 0.583 4.713 4.120 0.017 0.000 0.286 155 V C 0.286 176.324 176.094 -0.093 0.000 1.042 155 V CA -0.750 61.511 62.300 -0.065 0.000 0.928 155 V CB 1.198 32.996 31.823 -0.041 0.000 0.986 155 V HN 0.702 nan 8.190 nan 0.000 0.462 156 R N 3.167 123.582 120.500 -0.142 0.000 2.740 156 R HA 0.591 4.941 4.340 0.017 0.000 0.282 156 R C -1.117 175.124 176.300 -0.099 0.000 0.969 156 R CA -0.854 55.205 56.100 -0.068 0.000 0.918 156 R CB 2.302 32.590 30.300 -0.020 0.000 1.175 156 R HN 0.675 nan 8.270 nan 0.000 0.464 157 Q N 2.275 122.043 119.800 -0.053 0.000 2.347 157 Q HA 0.413 4.763 4.340 0.017 0.000 0.262 157 Q C -0.804 175.184 176.000 -0.020 0.000 0.980 157 Q CA -0.353 55.425 55.803 -0.042 0.000 0.867 157 Q CB 1.677 30.398 28.738 -0.028 0.000 1.242 157 Q HN 0.282 nan 8.270 nan 0.000 0.453 158 L N 1.595 122.809 121.223 -0.014 0.000 2.334 158 L HA 0.514 4.864 4.340 0.017 0.000 0.272 158 L C -0.182 176.677 176.870 -0.019 0.000 1.020 158 L CA -0.725 54.100 54.840 -0.026 0.000 0.812 158 L CB 1.776 43.805 42.059 -0.050 0.000 1.264 158 L HN 0.584 nan 8.230 nan 0.000 0.439 159 E N 2.315 122.494 120.200 -0.035 0.000 2.155 159 E HA 0.434 4.794 4.350 0.017 0.000 0.264 159 E C -1.653 174.925 176.600 -0.036 0.000 0.886 159 E CA -0.774 55.621 56.400 -0.009 0.000 0.752 159 E CB 1.718 31.418 29.700 -0.000 0.000 1.133 159 E HN 0.368 nan 8.360 nan 0.000 0.414 160 L N 4.271 125.508 121.223 0.023 0.000 2.296 160 L HA 0.461 4.811 4.340 0.017 0.000 0.286 160 L C -0.943 176.016 176.870 0.147 0.000 1.023 160 L CA -0.172 54.692 54.840 0.040 0.000 0.812 160 L CB 1.485 43.632 42.059 0.145 0.000 1.223 160 L HN 0.680 nan 8.230 nan 0.000 0.421 161 E N 3.627 123.833 120.200 0.011 0.000 2.222 161 E HA 0.281 4.641 4.350 0.017 0.000 0.267 161 E C -1.162 175.264 176.600 -0.291 0.000 0.884 161 E CA -0.839 55.530 56.400 -0.053 0.000 0.764 161 E CB 1.248 30.926 29.700 -0.037 0.000 1.169 161 E HN 0.603 nan 8.360 nan 0.000 0.413 162 N N 5.029 123.383 118.700 -0.577 0.000 2.401 162 N HA 0.095 4.845 4.740 0.017 0.000 0.255 162 N C 0.664 175.994 175.510 -0.300 0.000 1.110 162 N CA 0.024 52.659 53.050 -0.692 0.000 0.949 162 N CB 0.698 38.525 38.487 -1.099 0.000 1.110 162 N HN 0.678 nan 8.380 nan 0.000 0.490 163 L N 2.106 123.202 121.223 -0.212 0.000 2.217 163 L HA -0.102 4.248 4.340 0.017 0.000 0.211 163 L C 1.845 178.660 176.870 -0.092 0.000 1.107 163 L CA 0.824 55.594 54.840 -0.117 0.000 0.783 163 L CB -0.376 41.631 42.059 -0.086 0.000 0.919 163 L HN 0.495 nan 8.230 nan 0.000 0.442 164 T N -0.916 113.572 114.554 -0.110 0.000 2.708 164 T HA -0.169 4.191 4.350 0.017 0.000 0.266 164 T C 1.833 176.510 174.700 -0.039 0.000 1.037 164 T CA 2.139 64.200 62.100 -0.065 0.000 1.146 164 T CB -0.221 68.609 68.868 -0.063 0.000 0.865 164 T HN 0.533 nan 8.240 nan 0.000 0.435 165 T N -1.335 113.191 114.554 -0.045 0.000 3.022 165 T HA 0.203 4.563 4.350 0.017 0.000 0.250 165 T C 0.787 175.496 174.700 0.014 0.000 1.060 165 T CA 0.071 62.176 62.100 0.008 0.000 1.013 165 T CB -0.128 68.778 68.868 0.064 0.000 0.982 165 T HN 0.400 nan 8.240 nan 0.000 0.508 166 Q N 0.676 120.464 119.800 -0.021 0.000 2.480 166 Q HA -0.190 4.160 4.340 0.017 0.000 0.265 166 Q C -0.111 175.915 176.000 0.044 0.000 1.072 166 Q CA 0.929 56.730 55.803 -0.004 0.000 1.018 166 Q CB -1.536 27.204 28.738 0.003 0.000 1.433 166 Q HN 0.862 nan 8.270 nan 0.000 0.513 167 E N 0.740 120.995 120.200 0.091 0.000 2.283 167 E HA 0.458 4.818 4.350 0.017 0.000 0.271 167 E C -0.141 176.626 176.600 0.280 0.000 1.031 167 E CA 0.291 56.822 56.400 0.218 0.000 0.868 167 E CB 1.007 30.933 29.700 0.376 0.000 1.094 167 E HN 0.214 nan 8.360 nan 0.000 0.401 168 T N 1.195 115.914 114.554 0.276 0.000 2.900 168 T HA 0.653 5.013 4.350 0.017 0.000 0.295 168 T C -0.480 174.368 174.700 0.247 0.000 1.044 168 T CA -1.055 61.206 62.100 0.268 0.000 0.995 168 T CB 1.494 70.440 68.868 0.130 0.000 1.072 168 T HN 0.489 nan 8.240 nan 0.000 0.473 169 R N 0.700 121.350 120.500 0.250 0.000 2.837 169 R HA 0.570 4.920 4.340 0.017 0.000 0.271 169 R C -0.845 175.510 176.300 0.092 0.000 0.993 169 R CA -1.005 55.163 56.100 0.114 0.000 0.931 169 R CB 2.093 32.408 30.300 0.024 0.000 1.206 169 R HN 0.802 nan 8.270 nan 0.000 0.474 170 E N 2.008 122.238 120.200 0.051 0.000 2.227 170 E HA 0.236 4.596 4.350 0.017 0.000 0.282 170 E C -0.706 175.916 176.600 0.035 0.000 1.015 170 E CA -0.534 55.888 56.400 0.037 0.000 0.823 170 E CB 0.814 30.527 29.700 0.022 0.000 1.081 170 E HN 0.264 nan 8.360 nan 0.000 0.396 171 I N 5.758 126.362 120.570 0.056 0.000 2.406 171 I HA 0.259 4.439 4.170 0.017 0.000 0.290 171 I C -0.090 176.062 176.117 0.058 0.000 0.999 171 I CA -0.708 60.651 61.300 0.097 0.000 1.124 171 I CB 1.167 39.307 38.000 0.233 0.000 1.289 171 I HN 0.548 nan 8.210 nan 0.000 0.441 172 L N 5.707 126.941 121.223 0.020 0.000 2.326 172 L HA 0.371 4.721 4.340 0.017 0.000 0.278 172 L C 0.185 176.950 176.870 -0.175 0.000 1.092 172 L CA -0.366 54.382 54.840 -0.154 0.000 0.810 172 L CB 0.789 42.720 42.059 -0.213 0.000 1.153 172 L HN 0.526 nan 8.230 nan 0.000 0.439 173 H N 3.660 122.449 119.070 -0.468 0.000 2.589 173 H HA 0.369 4.936 4.556 0.017 0.000 0.335 173 H C -1.598 173.449 175.328 -0.469 0.000 1.019 173 H CA -0.616 55.242 56.048 -0.317 0.000 1.213 173 H CB 1.271 30.885 29.762 -0.248 0.000 1.472 173 H HN 0.376 nan 8.280 nan 0.000 0.508 174 F N 4.634 124.408 119.950 -0.292 0.000 2.366 174 F HA 0.182 4.719 4.527 0.017 0.000 0.366 174 F C 0.257 176.054 175.800 -0.005 0.000 1.096 174 F CA -0.598 57.345 58.000 -0.095 0.000 1.060 174 F CB 0.701 39.592 39.000 -0.180 0.000 1.282 174 F HN 0.532 nan 8.300 nan 0.000 0.450 175 H N 3.485 122.587 119.070 0.053 0.000 2.623 175 H HA 0.216 4.782 4.556 0.017 0.000 0.299 175 H C -1.294 174.129 175.328 0.158 0.000 1.052 175 H CA -0.882 55.157 56.048 -0.015 0.000 1.231 175 H CB 0.720 30.409 29.762 -0.121 0.000 1.389 175 H HN 0.594 nan 8.280 nan 0.000 0.469 176 Y N 5.066 125.410 120.300 0.074 0.000 2.452 176 Y HA 0.020 4.579 4.550 0.015 0.000 0.348 176 Y C 1.160 177.030 175.900 -0.049 0.000 0.985 176 Y CA -0.039 57.941 58.100 -0.200 0.000 1.214 176 Y CB 0.963 39.113 38.460 -0.517 0.000 1.136 176 Y HN 0.718 nan 8.280 nan 0.000 0.523 177 T N -1.865 112.689 114.554 0.001 0.000 3.057 177 T HA -0.031 4.329 4.350 0.017 0.000 0.254 177 T C 1.060 175.869 174.700 0.181 0.000 1.094 177 T CA 0.834 62.919 62.100 -0.025 0.000 1.088 177 T CB -0.189 68.574 68.868 -0.175 0.000 0.934 177 T HN 0.623 nan 8.240 nan 0.000 0.497 178 T N -2.339 112.418 114.554 0.338 0.000 3.248 178 T HA 0.247 4.607 4.350 0.017 0.000 0.271 178 T C -0.585 174.377 174.700 0.436 0.000 1.005 178 T CA -0.836 61.464 62.100 0.333 0.000 0.902 178 T CB -0.422 68.603 68.868 0.262 0.000 1.102 178 T HN 0.375 nan 8.240 nan 0.000 0.548 179 W N 4.005 125.433 121.300 0.213 0.000 2.298 179 W HA 0.506 5.178 4.660 0.020 0.000 0.327 179 W C -3.121 173.378 176.519 -0.034 0.000 0.988 179 W CA -3.542 53.778 57.345 -0.042 0.000 1.448 179 W CB 1.038 30.283 29.460 -0.358 0.000 1.243 179 W HN 0.092 nan 8.180 nan 0.000 0.388 180 P HA -0.033 nan 4.420 nan 0.000 0.271 180 P C -0.139 177.244 177.300 0.139 0.000 1.218 180 P CA 0.176 63.394 63.100 0.196 0.000 0.780 180 P CB 0.782 32.575 31.700 0.155 0.000 0.901 181 D N 2.082 122.542 120.400 0.099 0.000 2.487 181 D HA -0.042 4.608 4.640 0.017 0.000 0.243 181 D C 0.307 176.751 176.300 0.241 0.000 1.154 181 D CA 0.440 54.496 54.000 0.094 0.000 0.876 181 D CB -0.402 40.502 40.800 0.174 0.000 1.161 181 D HN 0.336 nan 8.370 nan 0.000 0.478 182 F N -0.152 119.760 119.950 -0.063 0.000 2.953 182 F HA -0.202 4.334 4.527 0.015 0.000 0.292 182 F C 0.983 176.778 175.800 -0.008 0.000 0.747 182 F CA 0.977 58.951 58.000 -0.043 0.000 1.222 182 F CB -1.368 37.609 39.000 -0.039 0.000 1.457 182 F HN 0.392 nan 8.300 nan 0.000 0.383 183 G N -0.545 108.347 108.800 0.153 0.000 2.932 183 G HA2 0.740 4.710 3.960 0.017 0.000 0.283 183 G HA3 0.740 4.710 3.960 0.017 0.000 0.283 183 G C -0.629 174.381 174.900 0.183 0.000 1.336 183 G CA -0.142 45.043 45.100 0.141 0.000 1.056 183 G HN 0.623 nan 8.290 nan 0.000 0.522 184 V N -2.751 117.125 119.914 -0.064 0.000 3.019 184 V HA 0.781 4.911 4.120 0.017 0.000 0.317 184 V C -2.595 172.953 176.094 -0.911 0.000 1.094 184 V CA -2.509 59.483 62.300 -0.513 0.000 1.000 184 V CB 1.586 33.064 31.823 -0.576 0.000 1.060 184 V HN 0.540 nan 8.190 nan 0.000 0.443 185 P HA 0.247 nan 4.420 nan 0.000 0.271 185 P C 0.209 177.222 177.300 -0.480 0.000 1.233 185 P CA -0.061 62.391 63.100 -1.080 0.000 0.789 185 P CB 0.527 31.534 31.700 -1.155 0.000 0.951 186 E N -0.358 119.717 120.200 -0.210 0.000 2.077 186 E HA -0.075 4.285 4.350 0.017 0.000 0.193 186 E C 0.565 177.134 176.600 -0.052 0.000 0.989 186 E CA 1.292 57.628 56.400 -0.107 0.000 0.800 186 E CB -0.227 29.421 29.700 -0.086 0.000 0.746 186 E HN 0.544 nan 8.360 nan 0.000 0.452 187 S N -2.284 113.405 115.700 -0.018 0.000 2.579 187 S HA 0.378 4.858 4.470 0.017 0.000 0.272 187 S C -2.488 172.192 174.600 0.134 0.000 1.141 187 S CA -1.536 56.689 58.200 0.041 0.000 0.843 187 S CB 1.887 65.066 63.200 -0.036 0.000 1.122 187 S HN -0.309 nan 8.310 nan 0.000 0.468 188 P HA -0.063 nan 4.420 nan 0.000 0.216 188 P C 1.641 178.836 177.300 -0.174 0.000 1.150 188 P CA 2.254 65.232 63.100 -0.204 0.000 0.843 188 P CB -0.229 31.248 31.700 -0.371 0.000 0.787 189 A N 0.173 122.891 122.820 -0.170 0.000 1.865 189 A HA -0.234 4.096 4.320 0.017 0.000 0.217 189 A C 2.393 179.940 177.584 -0.061 0.000 1.191 189 A CA 2.808 54.740 52.037 -0.175 0.000 0.623 189 A CB -1.683 17.313 19.000 -0.006 0.000 0.826 189 A HN 0.336 nan 8.150 nan 0.000 0.444 190 S N -0.736 114.933 115.700 -0.051 0.000 2.370 190 S HA -0.216 4.264 4.470 0.017 0.000 0.226 190 S C 1.837 176.601 174.600 0.273 0.000 1.033 190 S CA 1.540 59.695 58.200 -0.074 0.000 1.011 190 S CB -0.884 62.035 63.200 -0.468 0.000 0.852 190 S HN 0.613 nan 8.310 nan 0.000 0.457 191 F N 2.562 122.592 119.950 0.133 0.000 2.075 191 F HA 0.025 4.562 4.527 0.017 0.000 0.297 191 F C 2.005 177.918 175.800 0.189 0.000 1.113 191 F CA 1.254 59.383 58.000 0.214 0.000 1.218 191 F CB -0.414 38.663 39.000 0.129 0.000 0.984 191 F HN 0.104 nan 8.300 nan 0.000 0.472 192 L N 0.320 121.563 121.223 0.033 0.000 2.046 192 L HA -0.244 4.106 4.340 0.017 0.000 0.208 192 L C 2.294 179.164 176.870 0.000 0.000 1.077 192 L CA 1.739 56.463 54.840 -0.194 0.000 0.747 192 L CB -0.964 40.598 42.059 -0.828 0.000 0.896 192 L HN 0.271 nan 8.230 nan 0.000 0.432 193 N N 0.334 119.084 118.700 0.083 0.000 2.104 193 N HA -0.296 4.454 4.740 0.017 0.000 0.190 193 N C 1.784 177.368 175.510 0.123 0.000 1.024 193 N CA 1.586 54.779 53.050 0.238 0.000 0.853 193 N CB -0.276 38.402 38.487 0.318 0.000 1.008 193 N HN 0.281 nan 8.380 nan 0.000 0.424 194 F N 0.273 120.167 119.950 -0.093 0.000 2.146 194 F HA -0.054 4.484 4.527 0.017 0.000 0.298 194 F C 1.980 177.607 175.800 -0.288 0.000 1.096 194 F CA 0.881 58.680 58.000 -0.336 0.000 1.275 194 F CB -0.494 38.384 39.000 -0.203 0.000 1.008 194 F HN 0.168 nan 8.300 nan 0.000 0.480 195 L N -0.230 120.830 121.223 -0.270 0.000 2.046 195 L HA -0.160 4.190 4.340 0.017 0.000 0.208 195 L C 1.923 178.496 176.870 -0.495 0.000 1.077 195 L CA 1.927 56.483 54.840 -0.473 0.000 0.747 195 L CB -1.268 40.371 42.059 -0.700 0.000 0.896 195 L HN 0.154 nan 8.230 nan 0.000 0.432 196 F N -0.295 119.468 119.950 -0.311 0.000 2.325 196 F HA -0.075 4.461 4.527 0.016 0.000 0.299 196 F C 2.357 178.015 175.800 -0.237 0.000 1.090 196 F CA 0.909 58.764 58.000 -0.241 0.000 1.392 196 F CB -0.343 38.552 39.000 -0.174 0.000 1.053 196 F HN -0.006 nan 8.300 nan 0.000 0.521 197 K N 0.172 120.481 120.400 -0.150 0.000 2.057 197 K HA -0.116 4.214 4.320 0.017 0.000 0.207 197 K C 2.171 178.551 176.600 -0.365 0.000 1.049 197 K CA 1.154 57.330 56.287 -0.185 0.000 0.931 197 K CB -0.727 31.645 32.500 -0.213 0.000 0.714 197 K HN 0.154 nan 8.250 nan 0.000 0.440 198 V N 1.419 120.909 119.914 -0.708 0.000 2.307 198 V HA -0.237 3.893 4.120 0.017 0.000 0.245 198 V C 2.454 178.235 176.094 -0.523 0.000 1.045 198 V CA 1.595 63.290 62.300 -1.009 0.000 1.024 198 V CB -0.435 30.814 31.823 -0.958 0.000 0.651 198 V HN 0.312 nan 8.190 nan 0.000 0.449 199 R N 0.012 120.281 120.500 -0.385 0.000 2.080 199 R HA -0.222 4.128 4.340 0.017 0.000 0.236 199 R C 2.272 178.496 176.300 -0.128 0.000 1.137 199 R CA 1.934 57.884 56.100 -0.251 0.000 0.943 199 R CB -0.428 29.681 30.300 -0.318 0.000 0.846 199 R HN 0.577 nan 8.270 nan 0.000 0.431 200 E N 0.434 120.584 120.200 -0.083 0.000 2.333 200 E HA -0.136 4.224 4.350 0.017 0.000 0.198 200 E C 1.851 178.467 176.600 0.027 0.000 1.007 200 E CA 1.367 57.771 56.400 0.006 0.000 0.845 200 E CB 0.070 29.797 29.700 0.046 0.000 0.766 200 E HN 0.358 nan 8.360 nan 0.000 0.507 201 S N -1.313 114.396 115.700 0.015 0.000 2.522 201 S HA 0.070 4.550 4.470 0.017 0.000 0.227 201 S C 1.735 176.383 174.600 0.079 0.000 0.986 201 S CA 0.511 58.772 58.200 0.101 0.000 0.929 201 S CB 0.359 63.723 63.200 0.274 0.000 0.769 201 S HN 0.376 nan 8.310 nan 0.000 0.529 202 G N 0.776 109.600 108.800 0.040 0.000 2.225 202 G HA2 -0.332 3.638 3.960 0.017 0.000 0.254 202 G HA3 -0.332 3.638 3.960 0.017 0.000 0.254 202 G C 1.034 175.982 174.900 0.080 0.000 0.988 202 G CA 0.450 45.595 45.100 0.076 0.000 0.625 202 G HN 0.653 nan 8.290 nan 0.000 0.527 203 S N 0.036 115.742 115.700 0.011 0.000 2.465 203 S HA 0.018 4.498 4.470 0.017 0.000 0.241 203 S C 1.945 176.539 174.600 -0.011 0.000 1.000 203 S CA 1.336 59.516 58.200 -0.032 0.000 0.964 203 S CB -0.136 63.090 63.200 0.042 0.000 0.763 203 S HN 0.550 nan 8.310 nan 0.000 0.512 204 L N 0.801 122.011 121.223 -0.022 0.000 2.607 204 L HA 0.219 4.569 4.340 0.017 0.000 0.228 204 L C 1.060 177.914 176.870 -0.028 0.000 1.123 204 L CA -0.252 54.556 54.840 -0.053 0.000 0.890 204 L CB -0.085 41.916 42.059 -0.097 0.000 1.103 204 L HN 0.133 nan 8.230 nan 0.000 0.468 205 S N 0.947 116.680 115.700 0.055 0.000 2.552 205 S HA 0.060 4.540 4.470 0.017 0.000 0.289 205 S C -1.281 173.312 174.600 -0.011 0.000 1.304 205 S CA -0.987 57.233 58.200 0.033 0.000 1.063 205 S CB 0.888 64.129 63.200 0.068 0.000 0.848 205 S HN -0.016 nan 8.310 nan 0.000 0.499 206 P HA -0.112 nan 4.420 nan 0.000 0.221 206 P C 0.787 178.029 177.300 -0.096 0.000 1.145 206 P CA 1.136 64.191 63.100 -0.075 0.000 0.795 206 P CB -0.079 31.580 31.700 -0.069 0.000 0.775 207 E N -1.760 118.349 120.200 -0.151 0.000 2.502 207 E HA -0.061 4.299 4.350 0.017 0.000 0.194 207 E C 0.023 176.408 176.600 -0.359 0.000 1.062 207 E CA 0.110 56.361 56.400 -0.249 0.000 0.867 207 E CB -0.454 29.066 29.700 -0.300 0.000 0.888 207 E HN 0.374 nan 8.360 nan 0.000 0.510 208 H N -0.428 118.607 119.070 -0.058 0.000 2.676 208 H HA 0.507 5.073 4.556 0.017 0.000 0.352 208 H C 0.626 175.909 175.328 -0.076 0.000 1.193 208 H CA -0.601 55.409 56.048 -0.063 0.000 1.243 208 H CB 1.619 31.352 29.762 -0.049 0.000 1.751 208 H HN 0.174 nan 8.280 nan 0.000 0.567 209 G N 0.540 109.380 108.800 0.066 0.000 2.750 209 G HA2 0.142 4.112 3.960 0.017 0.000 0.250 209 G HA3 0.142 4.112 3.960 0.017 0.000 0.250 209 G C -2.332 172.552 174.900 -0.026 0.000 1.230 209 G CA -0.911 44.182 45.100 -0.013 0.000 0.883 209 G HN 0.374 nan 8.290 nan 0.000 0.573 210 P HA 0.149 nan 4.420 nan 0.000 0.271 210 P C 0.249 177.515 177.300 -0.057 0.000 1.216 210 P CA -0.445 62.603 63.100 -0.087 0.000 0.771 210 P CB 1.071 32.717 31.700 -0.089 0.000 0.864 211 V N 5.080 124.967 119.914 -0.044 0.000 2.673 211 V HA -0.012 4.118 4.120 0.017 0.000 0.303 211 V C -0.088 176.021 176.094 0.026 0.000 1.046 211 V CA 0.132 62.438 62.300 0.009 0.000 1.126 211 V CB 0.472 32.324 31.823 0.047 0.000 0.934 211 V HN 0.181 nan 8.190 nan 0.000 0.487 212 V N 7.591 127.505 119.914 -0.000 0.000 2.461 212 V HA 0.328 4.458 4.120 0.017 0.000 0.275 212 V C 0.065 176.180 176.094 0.035 0.000 1.047 212 V CA -0.172 62.117 62.300 -0.019 0.000 0.955 212 V CB 1.285 33.024 31.823 -0.139 0.000 0.988 212 V HN 0.686 nan 8.190 nan 0.000 0.471 213 V N 5.793 125.722 119.914 0.025 0.000 2.540 213 V HA 0.649 4.779 4.120 0.017 0.000 0.302 213 V C -0.482 175.610 176.094 -0.004 0.000 1.035 213 V CA -0.589 61.674 62.300 -0.062 0.000 0.873 213 V CB 1.656 33.412 31.823 -0.113 0.000 0.992 213 V HN 1.181 nan 8.190 nan 0.000 0.428 214 H N 2.181 121.186 119.070 -0.107 0.000 3.008 214 H HA 0.855 5.422 4.556 0.017 0.000 0.354 214 H C -0.271 174.976 175.328 -0.136 0.000 1.252 214 H CA -0.325 55.663 56.048 -0.101 0.000 1.117 214 H CB 1.461 31.187 29.762 -0.060 0.000 1.857 214 H HN 0.765 nan 8.280 nan 0.000 0.547 215 C N -0.375 118.911 119.300 -0.024 0.000 4.337 215 C HA 0.631 5.101 4.460 0.017 0.000 0.261 215 C C 2.004 177.098 174.990 0.174 0.000 4.123 215 C CA 0.184 59.162 59.018 -0.067 0.000 1.751 215 C CB 0.882 28.475 27.740 -0.246 0.000 4.928 215 C HN 0.867 nan 8.230 nan 0.000 0.515 216 S N 0.430 116.191 115.700 0.101 0.000 2.348 216 S HA 0.105 4.585 4.470 0.017 0.000 0.219 216 S C 1.825 176.577 174.600 0.253 0.000 1.033 216 S CA 1.733 60.045 58.200 0.187 0.000 0.974 216 S CB -0.700 62.635 63.200 0.225 0.000 0.868 216 S HN 1.115 nan 8.310 nan 0.000 0.459 217 A N -0.581 122.364 122.820 0.209 0.000 2.115 217 A HA 0.535 4.865 4.320 0.017 0.000 0.211 217 A C 1.627 179.251 177.584 0.066 0.000 1.169 217 A CA 0.899 53.064 52.037 0.213 0.000 0.787 217 A CB -0.703 18.298 19.000 0.002 0.000 0.858 217 A HN 1.407 nan 8.150 nan 0.000 0.474 218 G N -0.216 108.583 108.800 -0.001 0.000 2.137 218 G HA2 -0.275 3.695 3.960 0.017 0.000 0.237 218 G HA3 -0.275 3.695 3.960 0.017 0.000 0.237 218 G C 0.665 175.518 174.900 -0.079 0.000 1.002 218 G CA 0.780 45.860 45.100 -0.032 0.000 0.702 218 G HN 1.206 nan 8.290 nan 0.000 0.515 219 I N -4.264 116.232 120.570 -0.122 0.000 4.228 219 I HA 0.449 4.629 4.170 0.017 0.000 0.298 219 I C 2.132 178.145 176.117 -0.173 0.000 1.206 219 I CA 0.783 62.008 61.300 -0.125 0.000 1.322 219 I CB -0.537 37.399 38.000 -0.106 0.000 1.411 219 I HN 0.041 nan 8.210 nan 0.000 0.454 220 G N 1.839 110.473 108.800 -0.276 0.000 2.547 220 G HA2 -0.073 3.897 3.960 0.017 0.000 0.214 220 G HA3 -0.073 3.897 3.960 0.017 0.000 0.214 220 G C 1.723 176.404 174.900 -0.364 0.000 1.254 220 G CA 0.616 45.506 45.100 -0.350 0.000 0.817 220 G HN 0.227 nan 8.290 nan 0.000 0.551 221 R N 0.328 120.485 120.500 -0.571 0.000 2.090 221 R HA 0.068 4.418 4.340 0.017 0.000 0.228 221 R C 3.033 178.974 176.300 -0.599 0.000 1.110 221 R CA 1.168 56.691 56.100 -0.962 0.000 0.973 221 R CB -0.298 28.997 30.300 -1.676 0.000 0.869 221 R HN 0.285 nan 8.270 nan 0.000 0.440 222 S N 0.234 115.695 115.700 -0.399 0.000 2.370 222 S HA -0.131 4.349 4.470 0.017 0.000 0.226 222 S C 2.048 176.598 174.600 -0.083 0.000 1.033 222 S CA 1.438 59.511 58.200 -0.212 0.000 1.011 222 S CB -0.502 62.594 63.200 -0.173 0.000 0.852 222 S HN 0.625 nan 8.310 nan 0.000 0.457 223 G N 1.248 109.987 108.800 -0.103 0.000 2.418 223 G HA2 -0.182 3.788 3.960 0.017 0.000 0.217 223 G HA3 -0.182 3.788 3.960 0.017 0.000 0.217 223 G C 1.461 176.361 174.900 0.000 0.000 1.158 223 G CA 1.470 46.540 45.100 -0.049 0.000 0.771 223 G HN 0.497 nan 8.290 nan 0.000 0.545 224 T N 0.781 115.349 114.554 0.022 0.000 2.746 224 T HA -0.137 4.223 4.350 0.017 0.000 0.267 224 T C 1.924 176.758 174.700 0.224 0.000 1.039 224 T CA 1.177 63.349 62.100 0.119 0.000 1.142 224 T CB -0.313 68.690 68.868 0.224 0.000 0.866 224 T HN 0.267 nan 8.240 nan 0.000 0.444 225 F N 1.463 121.530 119.950 0.194 0.000 2.069 225 F HA -0.195 4.341 4.527 0.016 0.000 0.298 225 F C 2.416 178.290 175.800 0.123 0.000 1.113 225 F CA 1.081 59.304 58.000 0.371 0.000 1.214 225 F CB -0.643 38.501 39.000 0.240 0.000 0.978 225 F HN 0.161 nan 8.300 nan 0.000 0.474 226 C N 0.093 119.418 119.300 0.042 0.000 2.440 226 C HA -0.087 4.383 4.460 0.017 0.000 0.278 226 C C 2.596 177.417 174.990 -0.281 0.000 1.295 226 C CA 0.627 59.407 59.018 -0.397 0.000 1.738 226 C CB -1.444 25.880 27.740 -0.693 0.000 1.987 226 C HN 0.658 nan 8.230 nan 0.000 0.492 227 L N 2.314 123.463 121.223 -0.124 0.000 1.970 227 L HA -0.093 4.257 4.340 0.017 0.000 0.212 227 L C 2.670 179.496 176.870 -0.073 0.000 1.071 227 L CA 2.552 57.352 54.840 -0.067 0.000 0.751 227 L CB -1.128 40.917 42.059 -0.024 0.000 0.889 227 L HN 0.270 nan 8.230 nan 0.000 0.432 228 A N -0.757 122.019 122.820 -0.073 0.000 1.892 228 A HA -0.349 3.981 4.320 0.017 0.000 0.218 228 A C 2.107 179.644 177.584 -0.079 0.000 1.188 228 A CA 2.263 54.259 52.037 -0.069 0.000 0.631 228 A CB -1.275 17.712 19.000 -0.021 0.000 0.822 228 A HN 0.655 nan 8.150 nan 0.000 0.447 229 D N -1.330 118.975 120.400 -0.158 0.000 2.104 229 D HA -0.121 4.529 4.640 0.017 0.000 0.194 229 D C 1.971 178.245 176.300 -0.042 0.000 0.994 229 D CA 2.091 55.985 54.000 -0.177 0.000 0.830 229 D CB -0.286 40.364 40.800 -0.250 0.000 0.959 229 D HN 0.352 nan 8.370 nan 0.000 0.452 230 T N -0.934 113.633 114.554 0.022 0.000 2.746 230 T HA -0.152 4.208 4.350 0.017 0.000 0.267 230 T C 2.201 176.916 174.700 0.025 0.000 1.039 230 T CA 1.215 63.359 62.100 0.073 0.000 1.142 230 T CB -0.620 68.315 68.868 0.112 0.000 0.866 230 T HN 0.298 nan 8.240 nan 0.000 0.444 231 C N 0.923 120.219 119.300 -0.006 0.000 2.429 231 C HA 0.039 4.509 4.460 0.017 0.000 0.277 231 C C 2.688 177.678 174.990 -0.001 0.000 1.262 231 C CA 0.408 59.416 59.018 -0.015 0.000 1.733 231 C CB -1.364 26.342 27.740 -0.056 0.000 2.010 231 C HN 0.521 nan 8.230 nan 0.000 0.483 232 L N -0.265 120.956 121.223 -0.002 0.000 2.046 232 L HA -0.150 4.200 4.340 0.017 0.000 0.208 232 L C 2.537 179.432 176.870 0.041 0.000 1.077 232 L CA 0.888 55.747 54.840 0.032 0.000 0.747 232 L CB -0.657 41.419 42.059 0.028 0.000 0.896 232 L HN 0.258 nan 8.230 nan 0.000 0.432 233 L N -0.260 120.973 121.223 0.015 0.000 2.043 233 L HA -0.243 4.107 4.340 0.017 0.000 0.212 233 L C 2.341 179.229 176.870 0.030 0.000 1.075 233 L CA 1.845 56.696 54.840 0.019 0.000 0.752 233 L CB -0.591 41.473 42.059 0.010 0.000 0.891 233 L HN 0.160 nan 8.230 nan 0.000 0.432 234 L N -2.046 119.195 121.223 0.029 0.000 2.109 234 L HA -0.187 4.163 4.340 0.017 0.000 0.207 234 L C 2.399 179.289 176.870 0.033 0.000 1.086 234 L CA 0.929 55.787 54.840 0.030 0.000 0.760 234 L CB -0.374 41.702 42.059 0.028 0.000 0.910 234 L HN 0.275 nan 8.230 nan 0.000 0.437 235 M N -0.782 118.841 119.600 0.039 0.000 2.460 235 M HA -0.170 4.320 4.480 0.017 0.000 0.263 235 M C 1.418 177.749 176.300 0.052 0.000 1.071 235 M CA 1.136 56.462 55.300 0.045 0.000 1.096 235 M CB -0.332 32.300 32.600 0.052 0.000 1.408 235 M HN 0.171 nan 8.290 nan 0.000 0.463 236 D N 0.636 121.070 120.400 0.057 0.000 2.144 236 D HA -0.051 4.599 4.640 0.017 0.000 0.207 236 D C 1.882 178.207 176.300 0.041 0.000 0.970 236 D CA 1.178 55.214 54.000 0.059 0.000 0.853 236 D CB 0.229 41.073 40.800 0.074 0.000 1.007 236 D HN 0.115 nan 8.370 nan 0.000 0.469 237 K N -0.120 120.301 120.400 0.034 0.000 1.985 237 K HA 0.006 4.336 4.320 0.017 0.000 0.210 237 K C 0.578 177.192 176.600 0.024 0.000 1.047 237 K CA 0.687 56.990 56.287 0.025 0.000 0.932 237 K CB 0.050 32.563 32.500 0.022 0.000 0.716 237 K HN 0.033 nan 8.250 nan 0.000 0.439 238 R N 1.562 122.077 120.500 0.025 0.000 2.585 238 R HA -0.080 4.270 4.340 0.017 0.000 0.275 238 R C 0.959 177.272 176.300 0.022 0.000 1.018 238 R CA 0.113 56.227 56.100 0.023 0.000 1.072 238 R CB 0.357 30.672 30.300 0.025 0.000 0.953 238 R HN 0.027 nan 8.270 nan 0.000 0.419 239 K N 1.252 121.663 120.400 0.019 0.000 2.280 239 K HA -0.149 4.181 4.320 0.017 0.000 0.202 239 K C 0.017 176.628 176.600 0.018 0.000 1.047 239 K CA 1.377 57.674 56.287 0.016 0.000 0.942 239 K CB 0.111 32.620 32.500 0.014 0.000 0.739 239 K HN 0.402 nan 8.250 nan 0.000 0.457 240 D N -0.526 119.886 120.400 0.020 0.000 2.446 240 D HA 0.162 4.812 4.640 0.017 0.000 0.251 240 D C -2.006 174.310 176.300 0.026 0.000 1.137 240 D CA -2.516 51.497 54.000 0.022 0.000 0.890 240 D CB 1.482 42.295 40.800 0.022 0.000 1.071 240 D HN -0.071 nan 8.370 nan 0.000 0.528 241 P HA -0.159 nan 4.420 nan 0.000 0.217 241 P C 1.267 178.587 177.300 0.034 0.000 1.150 241 P CA 0.838 63.958 63.100 0.033 0.000 0.832 241 P CB 0.179 31.901 31.700 0.036 0.000 0.787 242 S N 0.053 115.773 115.700 0.034 0.000 2.481 242 S HA -0.093 4.387 4.470 0.017 0.000 0.231 242 S C 2.150 176.775 174.600 0.041 0.000 0.996 242 S CA 1.256 59.480 58.200 0.039 0.000 0.942 242 S CB -1.324 61.899 63.200 0.039 0.000 0.768 242 S HN 0.304 nan 8.310 nan 0.000 0.520 243 S N 1.416 117.137 115.700 0.035 0.000 2.383 243 S HA 0.022 4.502 4.470 0.017 0.000 0.227 243 S C 0.805 175.427 174.600 0.036 0.000 1.026 243 S CA 0.486 58.707 58.200 0.035 0.000 0.981 243 S CB -1.261 61.958 63.200 0.030 0.000 0.818 243 S HN 0.351 nan 8.310 nan 0.000 0.472 244 V N 3.720 123.653 119.914 0.031 0.000 2.703 244 V HA -0.022 4.108 4.120 0.017 0.000 0.300 244 V C 0.262 176.370 176.094 0.024 0.000 1.063 244 V CA 0.786 63.100 62.300 0.024 0.000 1.240 244 V CB -0.630 31.201 31.823 0.014 0.000 0.845 244 V HN 0.503 nan 8.190 nan 0.000 0.476 245 D N 5.117 125.533 120.400 0.028 0.000 2.373 245 D HA 0.287 4.937 4.640 0.017 0.000 0.227 245 D C 0.959 177.265 176.300 0.010 0.000 1.091 245 D CA -0.388 53.634 54.000 0.037 0.000 0.840 245 D CB 1.116 41.948 40.800 0.053 0.000 1.060 245 D HN 0.407 nan 8.370 nan 0.000 0.502 246 I N 3.120 123.660 120.570 -0.049 0.000 2.286 246 I HA -0.240 3.940 4.170 0.017 0.000 0.248 246 I C 2.090 178.203 176.117 -0.006 0.000 1.115 246 I CA 0.778 62.002 61.300 -0.127 0.000 1.392 246 I CB 0.009 37.720 38.000 -0.483 0.000 1.065 246 I HN 0.344 nan 8.210 nan 0.000 0.418 247 K N 0.978 121.425 120.400 0.079 0.000 2.097 247 K HA -0.155 4.175 4.320 0.017 0.000 0.205 247 K C 2.125 178.778 176.600 0.089 0.000 1.050 247 K CA 1.173 57.535 56.287 0.125 0.000 0.938 247 K CB -0.075 32.518 32.500 0.156 0.000 0.718 247 K HN 0.265 nan 8.250 nan 0.000 0.442 248 K N 0.593 121.036 120.400 0.071 0.000 2.057 248 K HA -0.080 4.250 4.320 0.017 0.000 0.206 248 K C 2.061 178.704 176.600 0.071 0.000 1.050 248 K CA 0.985 57.311 56.287 0.065 0.000 0.935 248 K CB -0.007 32.527 32.500 0.056 0.000 0.715 248 K HN -0.077 nan 8.250 nan 0.000 0.439 249 V N 1.628 121.578 119.914 0.060 0.000 2.343 249 V HA -0.236 3.894 4.120 0.017 0.000 0.247 249 V C 2.153 178.298 176.094 0.086 0.000 1.051 249 V CA 1.371 63.711 62.300 0.068 0.000 1.036 249 V CB -0.394 31.452 31.823 0.039 0.000 0.654 249 V HN 0.280 nan 8.190 nan 0.000 0.451 250 L N -0.441 120.829 121.223 0.078 0.000 2.079 250 L HA -0.137 4.213 4.340 0.017 0.000 0.210 250 L C 2.119 179.058 176.870 0.114 0.000 1.081 250 L CA 1.832 56.730 54.840 0.096 0.000 0.752 250 L CB -0.589 41.535 42.059 0.109 0.000 0.896 250 L HN 0.210 nan 8.230 nan 0.000 0.433 251 L N -0.976 120.309 121.223 0.103 0.000 2.072 251 L HA -0.154 4.196 4.340 0.017 0.000 0.205 251 L C 2.529 179.473 176.870 0.123 0.000 1.079 251 L CA 1.155 56.053 54.840 0.097 0.000 0.752 251 L CB -0.492 41.608 42.059 0.068 0.000 0.906 251 L HN 0.268 nan 8.230 nan 0.000 0.436 252 E N 0.686 120.967 120.200 0.135 0.000 2.065 252 E HA -0.289 4.071 4.350 0.017 0.000 0.201 252 E C 2.186 178.968 176.600 0.303 0.000 1.016 252 E CA 2.010 58.524 56.400 0.190 0.000 0.818 252 E CB -0.220 29.592 29.700 0.188 0.000 0.749 252 E HN 0.306 nan 8.360 nan 0.000 0.453 253 M N -0.418 119.351 119.600 0.280 0.000 2.159 253 M HA -0.118 4.372 4.480 0.017 0.000 0.263 253 M C 2.170 178.689 176.300 0.366 0.000 1.063 253 M CA 1.446 56.952 55.300 0.343 0.000 1.110 253 M CB -0.230 32.479 32.600 0.182 0.000 1.374 253 M HN 0.017 nan 8.290 nan 0.000 0.411 254 R N 0.244 120.900 120.500 0.260 0.000 2.339 254 R HA -0.039 4.311 4.340 0.017 0.000 0.199 254 R C 1.660 178.182 176.300 0.369 0.000 1.018 254 R CA 0.565 56.824 56.100 0.265 0.000 1.036 254 R CB -0.139 30.268 30.300 0.179 0.000 0.899 254 R HN 0.415 nan 8.270 nan 0.000 0.473 255 K N -0.500 120.071 120.400 0.285 0.000 2.365 255 K HA -0.042 4.288 4.320 0.017 0.000 0.199 255 K C 0.787 177.536 176.600 0.249 0.000 1.045 255 K CA 0.972 57.380 56.287 0.202 0.000 0.962 255 K CB 0.215 32.625 32.500 -0.149 0.000 0.759 255 K HN 0.110 nan 8.250 nan 0.000 0.469 256 F N -0.299 119.934 119.950 0.473 0.000 2.694 256 F HA 0.233 4.770 4.527 0.016 0.000 0.292 256 F C 0.599 176.502 175.800 0.171 0.000 1.121 256 F CA -0.296 57.903 58.000 0.331 0.000 1.352 256 F CB 0.712 39.819 39.000 0.178 0.000 1.107 256 F HN -0.236 nan 8.300 nan 0.000 0.597 257 R N 0.988 121.629 120.500 0.236 0.000 2.561 257 R HA 0.400 4.750 4.340 0.017 0.000 0.266 257 R C -0.847 175.346 176.300 -0.179 0.000 1.091 257 R CA -0.727 55.240 56.100 -0.221 0.000 0.927 257 R CB 1.364 31.611 30.300 -0.088 0.000 1.240 257 R HN 0.108 nan 8.270 nan 0.000 0.449 258 M N 2.011 121.332 119.600 -0.465 0.000 2.232 258 M HA 0.380 4.870 4.480 0.017 0.000 0.321 258 M C 0.992 177.273 176.300 -0.031 0.000 1.101 258 M CA 1.267 56.509 55.300 -0.097 0.000 1.181 258 M CB 0.610 33.152 32.600 -0.097 0.000 1.432 258 M HN 0.822 nan 8.290 nan 0.000 0.457 259 G N 1.498 110.319 108.800 0.034 0.000 2.168 259 G HA2 -0.238 3.732 3.960 0.017 0.000 0.263 259 G HA3 -0.238 3.732 3.960 0.017 0.000 0.263 259 G C 0.036 174.954 174.900 0.029 0.000 0.977 259 G CA 0.300 45.418 45.100 0.031 0.000 0.659 259 G HN 0.797 nan 8.290 nan 0.000 0.533 260 L N 0.788 122.031 121.223 0.034 0.000 2.628 260 L HA 0.238 4.588 4.340 0.017 0.000 0.274 260 L C 1.353 178.261 176.870 0.065 0.000 1.209 260 L CA 0.472 55.328 54.840 0.026 0.000 0.930 260 L CB -0.100 41.985 42.059 0.044 0.000 1.183 260 L HN 0.363 nan 8.230 nan 0.000 0.492 261 I N 3.043 123.622 120.570 0.014 0.000 7.932 261 I HA -0.224 3.956 4.170 0.017 0.000 0.126 261 I C 0.596 176.765 176.117 0.087 0.000 1.847 261 I CA 0.109 61.430 61.300 0.035 0.000 2.038 261 I CB -0.324 37.753 38.000 0.128 0.000 3.738 261 I HN 0.827 nan 8.210 nan 0.000 0.169 262 Q N 2.961 122.713 119.800 -0.080 0.000 2.319 262 Q HA 0.143 4.493 4.340 0.017 0.000 0.202 262 Q C 0.861 176.851 176.000 -0.016 0.000 0.896 262 Q CA 1.205 56.975 55.803 -0.055 0.000 0.942 262 Q CB 0.972 29.436 28.738 -0.456 0.000 1.083 262 Q HN 0.876 nan 8.270 nan 0.000 0.510 263 T N -5.543 108.849 114.554 -0.271 0.000 2.843 263 T HA 0.648 5.008 4.350 0.017 0.000 0.302 263 T C 0.511 174.727 174.700 -0.807 0.000 1.232 263 T CA -0.187 61.671 62.100 -0.403 0.000 1.009 263 T CB 1.513 70.321 68.868 -0.100 0.000 1.254 263 T HN -0.136 nan 8.240 nan 0.000 0.504 264 A N 0.357 122.797 122.820 -0.634 0.000 2.016 264 A HA 0.107 4.437 4.320 0.017 0.000 0.217 264 A C 1.844 179.292 177.584 -0.226 0.000 1.162 264 A CA 1.638 53.412 52.037 -0.438 0.000 0.662 264 A CB -1.042 17.920 19.000 -0.063 0.000 0.812 264 A HN 0.906 nan 8.150 nan 0.000 0.450 265 D N -0.400 119.881 120.400 -0.197 0.000 2.144 265 D HA -0.127 4.523 4.640 0.017 0.000 0.200 265 D C 2.106 178.324 176.300 -0.136 0.000 0.978 265 D CA 1.218 55.110 54.000 -0.179 0.000 0.833 265 D CB -0.152 40.580 40.800 -0.114 0.000 0.961 265 D HN 0.554 nan 8.370 nan 0.000 0.470 266 Q N -0.577 119.153 119.800 -0.116 0.000 2.135 266 Q HA -0.148 4.202 4.340 0.017 0.000 0.204 266 Q C 2.068 178.078 176.000 0.017 0.000 0.981 266 Q CA 0.871 56.653 55.803 -0.036 0.000 0.856 266 Q CB -0.103 28.604 28.738 -0.051 0.000 0.902 266 Q HN 0.276 nan 8.270 nan 0.000 0.425 267 L N 0.803 122.014 121.223 -0.021 0.000 2.027 267 L HA -0.174 4.176 4.340 0.017 0.000 0.206 267 L C 2.338 179.281 176.870 0.122 0.000 1.074 267 L CA 1.808 56.730 54.840 0.137 0.000 0.745 267 L CB -0.473 41.748 42.059 0.270 0.000 0.898 267 L HN 0.044 nan 8.230 nan 0.000 0.433 268 R N -1.361 118.977 120.500 -0.270 0.000 2.096 268 R HA -0.276 4.074 4.340 0.017 0.000 0.240 268 R C 2.401 178.558 176.300 -0.237 0.000 1.139 268 R CA 2.204 57.806 56.100 -0.829 0.000 0.952 268 R CB -0.732 28.768 30.300 -1.332 0.000 0.854 268 R HN 0.431 nan 8.270 nan 0.000 0.436 269 F N 1.263 121.053 119.950 -0.268 0.000 2.120 269 F HA -0.244 4.291 4.527 0.013 0.000 0.300 269 F C 2.281 177.950 175.800 -0.218 0.000 1.095 269 F CA 2.103 59.958 58.000 -0.242 0.000 1.249 269 F CB -0.296 38.529 39.000 -0.291 0.000 0.995 269 F HN 0.014 nan 8.300 nan 0.000 0.480 270 S N -0.646 115.030 115.700 -0.040 0.000 2.383 270 S HA -0.243 4.237 4.470 0.017 0.000 0.229 270 S C 1.744 176.236 174.600 -0.179 0.000 1.030 270 S CA 1.547 59.664 58.200 -0.139 0.000 1.002 270 S CB -0.777 62.404 63.200 -0.032 0.000 0.829 270 S HN 0.484 nan 8.310 nan 0.000 0.467 271 Y N 1.772 122.007 120.300 -0.107 0.000 2.145 271 Y HA -0.069 4.492 4.550 0.018 0.000 0.286 271 Y C 2.220 177.958 175.900 -0.269 0.000 1.145 271 Y CA 0.971 59.051 58.100 -0.034 0.000 1.148 271 Y CB -0.559 38.092 38.460 0.319 0.000 0.981 271 Y HN 0.145 nan 8.280 nan 0.000 0.507 272 L N -0.949 120.123 121.223 -0.252 0.000 2.013 272 L HA -0.330 4.020 4.340 0.017 0.000 0.212 272 L C 2.611 179.185 176.870 -0.494 0.000 1.073 272 L CA 1.472 56.023 54.840 -0.481 0.000 0.753 272 L CB -0.903 40.805 42.059 -0.585 0.000 0.890 272 L HN 0.268 nan 8.230 nan 0.000 0.432 273 A N -0.888 121.548 122.820 -0.640 0.000 1.968 273 A HA -0.075 4.255 4.320 0.017 0.000 0.217 273 A C 2.254 179.679 177.584 -0.265 0.000 1.169 273 A CA 1.248 52.967 52.037 -0.531 0.000 0.638 273 A CB -0.513 18.066 19.000 -0.701 0.000 0.812 273 A HN 0.215 nan 8.150 nan 0.000 0.446 274 V N 0.079 119.863 119.914 -0.216 0.000 2.379 274 V HA -0.202 3.929 4.120 0.017 0.000 0.245 274 V C 2.373 178.427 176.094 -0.068 0.000 1.044 274 V CA 1.730 63.963 62.300 -0.112 0.000 1.036 274 V CB -0.640 31.106 31.823 -0.128 0.000 0.664 274 V HN 0.548 nan 8.190 nan 0.000 0.453 275 I N 0.225 120.733 120.570 -0.105 0.000 2.142 275 I HA -0.250 3.930 4.170 0.017 0.000 0.240 275 I C 2.659 178.753 176.117 -0.037 0.000 1.078 275 I CA 1.916 63.171 61.300 -0.075 0.000 1.343 275 I CB -0.319 37.589 38.000 -0.153 0.000 1.046 275 I HN 0.331 nan 8.210 nan 0.000 0.405 276 E N 1.321 121.471 120.200 -0.083 0.000 2.077 276 E HA -0.171 4.189 4.350 0.017 0.000 0.193 276 E C 2.111 178.810 176.600 0.165 0.000 0.989 276 E CA 1.687 58.091 56.400 0.006 0.000 0.800 276 E CB -0.546 29.087 29.700 -0.112 0.000 0.746 276 E HN 0.407 nan 8.360 nan 0.000 0.452 277 G N -0.272 108.570 108.800 0.070 0.000 2.534 277 G HA2 -0.107 3.863 3.960 0.017 0.000 0.217 277 G HA3 -0.107 3.863 3.960 0.017 0.000 0.217 277 G C 1.600 176.700 174.900 0.333 0.000 1.128 277 G CA 0.681 45.920 45.100 0.232 0.000 0.784 277 G HN 0.421 nan 8.290 nan 0.000 0.542 278 A N 1.312 124.252 122.820 0.200 0.000 1.933 278 A HA -0.035 4.295 4.320 0.017 0.000 0.218 278 A C 2.264 179.960 177.584 0.186 0.000 1.175 278 A CA 1.858 53.998 52.037 0.171 0.000 0.628 278 A CB -0.354 18.703 19.000 0.094 0.000 0.814 278 A HN 0.378 nan 8.150 nan 0.000 0.444 279 K N -1.618 118.900 120.400 0.197 0.000 2.089 279 K HA -0.227 4.103 4.320 0.017 0.000 0.210 279 K C 1.759 178.438 176.600 0.131 0.000 1.048 279 K CA 1.903 58.278 56.287 0.146 0.000 0.926 279 K CB -0.398 32.199 32.500 0.162 0.000 0.714 279 K HN 0.555 nan 8.250 nan 0.000 0.448 280 F N 1.500 121.495 119.950 0.076 0.000 2.163 280 F HA -0.123 4.413 4.527 0.016 0.000 0.297 280 F C 1.934 177.762 175.800 0.047 0.000 1.094 280 F CA 0.922 58.917 58.000 -0.007 0.000 1.290 280 F CB 0.059 39.047 39.000 -0.020 0.000 1.017 280 F HN -0.125 nan 8.300 nan 0.000 0.483 281 I N 0.389 121.158 120.570 0.332 0.000 2.335 281 I HA -0.257 3.923 4.170 0.017 0.000 0.251 281 I C 1.546 177.693 176.117 0.050 0.000 1.129 281 I CA 1.263 62.689 61.300 0.209 0.000 1.402 281 I CB -1.120 37.006 38.000 0.209 0.000 1.069 281 I HN 0.242 nan 8.210 nan 0.000 0.424 282 M N -0.081 119.536 119.600 0.028 0.000 2.551 282 M HA 0.302 4.792 4.480 0.017 0.000 0.252 282 M C 1.375 177.636 176.300 -0.065 0.000 1.219 282 M CA 0.278 55.572 55.300 -0.010 0.000 0.978 282 M CB -0.504 32.104 32.600 0.013 0.000 1.533 282 M HN 0.404 nan 8.290 nan 0.000 0.474 283 G N 0.358 109.072 108.800 -0.143 0.000 2.238 283 G HA2 -0.198 3.772 3.960 0.017 0.000 0.217 283 G HA3 -0.198 3.772 3.960 0.017 0.000 0.217 283 G C 0.074 174.835 174.900 -0.232 0.000 0.996 283 G CA -0.113 44.873 45.100 -0.189 0.000 0.632 283 G HN 0.454 nan 8.290 nan 0.000 0.503 284 D N 1.412 121.688 120.400 -0.207 0.000 2.346 284 D HA 0.470 5.120 4.640 0.017 0.000 0.267 284 D C 1.447 177.567 176.300 -0.300 0.000 1.320 284 D CA 0.840 54.725 54.000 -0.191 0.000 0.951 284 D CB 0.972 41.697 40.800 -0.125 0.000 1.079 284 D HN 0.105 nan 8.370 nan 0.000 0.509 285 S N 2.408 117.943 115.700 -0.274 0.000 2.395 285 S HA -0.147 4.333 4.470 0.017 0.000 0.225 285 S C 1.990 176.469 174.600 -0.201 0.000 1.027 285 S CA 1.284 59.307 58.200 -0.294 0.000 0.965 285 S CB -0.056 63.020 63.200 -0.207 0.000 0.812 285 S HN 0.556 nan 8.310 nan 0.000 0.482 286 S N 0.707 116.301 115.700 -0.176 0.000 2.447 286 S HA -0.024 4.456 4.470 0.017 0.000 0.233 286 S C 1.823 176.274 174.600 -0.248 0.000 1.006 286 S CA 1.039 59.141 58.200 -0.164 0.000 0.957 286 S CB -0.801 62.322 63.200 -0.127 0.000 0.773 286 S HN 0.353 nan 8.310 nan 0.000 0.507 287 V N 1.743 121.464 119.914 -0.322 0.000 2.469 287 V HA -0.217 3.913 4.120 0.017 0.000 0.251 287 V C 2.724 178.176 176.094 -1.069 0.000 1.064 287 V CA 2.487 64.449 62.300 -0.564 0.000 1.066 287 V CB -0.771 30.761 31.823 -0.485 0.000 0.667 287 V HN 0.751 nan 8.190 nan 0.000 0.461 288 Q N -0.814 118.498 119.800 -0.814 0.000 2.167 288 Q HA -0.213 4.137 4.340 0.017 0.000 0.202 288 Q C 1.749 177.505 176.000 -0.408 0.000 0.970 288 Q CA 1.953 57.253 55.803 -0.839 0.000 0.855 288 Q CB -0.082 28.405 28.738 -0.419 0.000 0.911 288 Q HN 0.692 nan 8.270 nan 0.000 0.438 289 D N 0.209 120.448 120.400 -0.269 0.000 2.224 289 D HA -0.130 4.520 4.640 0.017 0.000 0.205 289 D C 1.570 177.802 176.300 -0.113 0.000 0.965 289 D CA 0.872 54.796 54.000 -0.126 0.000 0.852 289 D CB 0.008 40.756 40.800 -0.087 0.000 0.947 289 D HN 0.445 nan 8.370 nan 0.000 0.494 290 Q N -0.615 119.053 119.800 -0.220 0.000 2.297 290 Q HA -0.080 4.270 4.340 0.017 0.000 0.204 290 Q C 1.643 177.647 176.000 0.005 0.000 0.962 290 Q CA 0.565 56.288 55.803 -0.133 0.000 0.879 290 Q CB 0.083 28.716 28.738 -0.175 0.000 0.947 290 Q HN 0.383 nan 8.270 nan 0.000 0.462 291 W N 0.786 122.062 121.300 -0.040 0.000 2.658 291 W HA 0.106 4.774 4.660 0.014 0.000 0.263 291 W C 1.773 178.282 176.519 -0.016 0.000 1.274 291 W CA 0.139 57.460 57.345 -0.040 0.000 1.343 291 W CB -0.234 29.199 29.460 -0.046 0.000 1.106 291 W HN 0.114 nan 8.180 nan 0.000 0.615 292 K N 0.556 121.070 120.400 0.190 0.000 2.076 292 K HA -0.115 4.215 4.320 0.017 0.000 0.204 292 K C 1.832 178.498 176.600 0.110 0.000 1.051 292 K CA 1.185 57.569 56.287 0.162 0.000 0.949 292 K CB 0.139 32.711 32.500 0.120 0.000 0.726 292 K HN -0.178 nan 8.250 nan 0.000 0.443 293 E N 0.611 120.850 120.200 0.065 0.000 2.152 293 E HA -0.147 4.213 4.350 0.017 0.000 0.192 293 E C 1.945 178.503 176.600 -0.070 0.000 0.983 293 E CA 0.839 57.270 56.400 0.051 0.000 0.818 293 E CB 0.033 29.760 29.700 0.046 0.000 0.758 293 E HN 0.330 nan 8.360 nan 0.000 0.467 294 L N 1.143 122.298 121.223 -0.114 0.000 2.307 294 L HA -0.036 4.314 4.340 0.017 0.000 0.211 294 L C 2.393 178.953 176.870 -0.516 0.000 1.099 294 L CA 0.885 55.550 54.840 -0.292 0.000 0.816 294 L CB -0.093 41.934 42.059 -0.053 0.000 0.952 294 L HN 0.087 nan 8.230 nan 0.000 0.455 295 S N -2.369 113.178 115.700 -0.255 0.000 2.496 295 S HA -0.118 4.362 4.470 0.017 0.000 0.224 295 S C 0.607 175.114 174.600 -0.155 0.000 0.996 295 S CA -0.053 58.009 58.200 -0.231 0.000 0.927 295 S CB -0.177 63.030 63.200 0.012 0.000 0.774 295 S HN 0.477 nan 8.310 nan 0.000 0.524 296 H N 1.822 120.936 119.070 0.074 0.000 2.748 296 H HA -0.108 4.456 4.556 0.014 0.000 0.322 296 H C 0.252 175.673 175.328 0.156 0.000 1.208 296 H CA 1.152 57.249 56.048 0.082 0.000 1.151 296 H CB -2.464 27.317 29.762 0.031 0.000 1.505 296 H HN 0.952 nan 8.280 nan 0.000 0.429 297 E N -0.015 120.375 120.200 0.317 0.000 2.335 297 E HA 0.081 4.441 4.350 0.017 0.000 0.191 297 E C -0.165 176.518 176.600 0.138 0.000 1.150 297 E CA 0.047 56.636 56.400 0.316 0.000 1.001 297 E CB 0.465 30.380 29.700 0.359 0.000 1.127 297 E HN 0.307 nan 8.360 nan 0.000 0.462 298 D N 0.000 120.479 120.400 0.131 0.000 6.856 298 D HA 0.000 4.650 4.640 0.017 0.000 0.175 298 D CA 0.000 54.039 54.000 0.065 0.000 0.868 298 D CB 0.000 40.838 40.800 0.063 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683