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 1hjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQYKGVDWS SVMVEERAGV RYKNVNGQEK PLEYILAENG VNMVRQRVWV DATA SEQUENCE NPWDGNYNLD YNIQLARRAK AAGLGLYINF HYSDTWADPA HQTTPAGWPS DATA SEQUENCE DINNLAWKLY NYTLDSMNRF ADAGIQVDIV SIGNEITQGL LWPLGKTNNW DATA SEQUENCE YNIARLLHSA AWGVKDSRLN PKPKIMVHLD NGWNWDTQNW WYTNVLSQGP DATA SEQUENCE FEMSDFDMMG VSFYPFYSAS ATLDSLRRSL NNMVSRWGKE VAVVETNWPT DATA SEQUENCE ScPYPRYQFP ADVRNVPFSA AGQTQYIQSV ANVVSSVSKG VGLFYWEPAW DATA SEQUENCE IHNANLGSSc ADNTMFTPSG QALSSLSVFH RI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 L N 1.865 123.061 121.223 -0.045 0.000 2.490 2 L HA 0.138 4.478 4.340 -0.000 0.000 0.274 2 L C 1.872 178.680 176.870 -0.104 0.000 1.201 2 L CA 0.087 54.893 54.840 -0.057 0.000 0.869 2 L CB 0.544 42.586 42.059 -0.028 0.000 1.123 2 L HN 1.044 nan 8.230 nan 0.000 0.484 3 Q N 2.345 122.030 119.800 -0.191 0.000 2.096 3 Q HA -0.059 4.281 4.340 -0.000 0.000 0.197 3 Q C -0.502 175.276 176.000 -0.370 0.000 0.964 3 Q CA 1.045 56.627 55.803 -0.368 0.000 0.838 3 Q CB 0.306 28.658 28.738 -0.644 0.000 0.906 3 Q HN 0.566 nan 8.270 nan 0.000 0.444 4 Y N 1.428 121.704 120.300 -0.040 0.000 2.356 4 Y HA 0.322 4.872 4.550 -0.000 0.000 0.334 4 Y C -0.836 174.896 175.900 -0.280 0.000 0.958 4 Y CA -0.863 57.184 58.100 -0.088 0.000 1.196 4 Y CB 1.068 39.564 38.460 0.060 0.000 1.137 4 Y HN -0.083 nan 8.280 nan 0.000 0.485 5 K N 2.074 122.370 120.400 -0.173 0.000 2.613 5 K HA 0.891 5.210 4.320 -0.000 0.000 0.248 5 K C -0.542 175.818 176.600 -0.400 0.000 0.959 5 K CA -0.793 55.359 56.287 -0.224 0.000 0.855 5 K CB 1.916 34.446 32.500 0.049 0.000 1.143 5 K HN 0.745 nan 8.250 nan 0.000 0.437 6 G N 1.013 109.423 108.800 -0.650 0.000 2.650 6 G HA2 0.607 4.567 3.960 -0.000 0.000 0.310 6 G HA3 0.607 4.567 3.960 -0.000 0.000 0.310 6 G C -1.295 173.486 174.900 -0.199 0.000 1.270 6 G CA -0.207 44.548 45.100 -0.575 0.000 0.810 6 G HN 0.793 nan 8.290 nan 0.000 0.493 7 V N -2.600 117.321 119.914 0.012 0.000 3.141 7 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 7 V C -1.478 174.790 176.094 0.289 0.000 1.157 7 V CA -0.959 61.497 62.300 0.260 0.000 1.041 7 V CB 2.195 34.107 31.823 0.147 0.000 1.071 7 V HN 0.684 nan 8.190 nan 0.000 0.441 8 D N 2.717 123.302 120.400 0.308 0.000 2.317 8 D HA 0.274 4.914 4.640 -0.000 0.000 0.234 8 D C -0.288 176.121 176.300 0.181 0.000 1.112 8 D CA -0.402 53.725 54.000 0.211 0.000 0.840 8 D CB 1.445 42.408 40.800 0.272 0.000 1.078 8 D HN 0.902 nan 8.370 nan 0.000 0.486 9 W N 4.121 125.349 121.300 -0.119 0.000 2.693 9 W HA 0.258 4.918 4.660 -0.000 0.000 0.415 9 W C 0.223 176.626 176.519 -0.195 0.000 0.932 9 W CA -0.684 56.555 57.345 -0.177 0.000 2.200 9 W CB -1.417 27.941 29.460 -0.170 0.000 1.188 9 W HN 0.127 nan 8.180 nan 0.000 0.665 10 S N 1.665 117.236 115.700 -0.216 0.000 2.392 10 S HA -0.299 4.171 4.470 -0.000 0.000 0.232 10 S C 2.024 176.445 174.600 -0.297 0.000 1.041 10 S CA 2.727 60.735 58.200 -0.319 0.000 1.026 10 S CB -0.545 62.408 63.200 -0.410 0.000 0.845 10 S HN 0.488 nan 8.310 nan 0.000 0.465 11 S N 1.087 116.486 115.700 -0.503 0.000 2.555 11 S HA 0.055 4.525 4.470 -0.000 0.000 0.230 11 S C 1.683 176.015 174.600 -0.447 0.000 0.978 11 S CA 0.621 58.437 58.200 -0.641 0.000 0.934 11 S CB -0.533 61.775 63.200 -1.487 0.000 0.766 11 S HN 0.274 nan 8.310 nan 0.000 0.533 12 V N 2.283 121.924 119.914 -0.456 0.000 2.250 12 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 12 V C 2.323 178.253 176.094 -0.273 0.000 1.065 12 V CA 2.654 64.723 62.300 -0.386 0.000 1.039 12 V CB -0.548 30.860 31.823 -0.691 0.000 0.647 12 V HN 0.649 nan 8.190 nan 0.000 0.446 13 M N -1.351 118.052 119.600 -0.328 0.000 2.254 13 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 13 M C 2.054 178.274 176.300 -0.134 0.000 1.066 13 M CA 1.505 56.651 55.300 -0.256 0.000 1.123 13 M CB -0.297 32.041 32.600 -0.435 0.000 1.388 13 M HN 0.357 nan 8.290 nan 0.000 0.425 14 V N 0.362 120.210 119.914 -0.110 0.000 2.407 14 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 14 V C 2.321 178.391 176.094 -0.039 0.000 1.055 14 V CA 1.604 63.846 62.300 -0.096 0.000 1.049 14 V CB -0.635 31.090 31.823 -0.163 0.000 0.662 14 V HN 0.408 nan 8.190 nan 0.000 0.455 15 E N 0.059 120.219 120.200 -0.067 0.000 2.072 15 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 15 E C 2.221 178.792 176.600 -0.048 0.000 0.982 15 E CA 1.064 57.452 56.400 -0.020 0.000 0.803 15 E CB -0.151 29.532 29.700 -0.028 0.000 0.755 15 E HN 0.705 nan 8.360 nan 0.000 0.453 16 E N 0.622 120.787 120.200 -0.060 0.000 2.051 16 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 16 E C 2.180 178.751 176.600 -0.048 0.000 0.991 16 E CA 0.739 57.101 56.400 -0.064 0.000 0.799 16 E CB -0.106 29.558 29.700 -0.060 0.000 0.748 16 E HN 0.107 nan 8.360 nan 0.000 0.449 17 R N 0.210 120.683 120.500 -0.046 0.000 2.159 17 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 17 R C 1.929 178.230 176.300 0.002 0.000 1.131 17 R CA 1.000 57.081 56.100 -0.032 0.000 0.982 17 R CB -0.152 30.122 30.300 -0.043 0.000 0.868 17 R HN 0.085 nan 8.270 nan 0.000 0.453 18 A N -0.138 122.702 122.820 0.034 0.000 2.251 18 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 18 A C 1.309 178.947 177.584 0.089 0.000 1.187 18 A CA 0.737 52.829 52.037 0.093 0.000 0.823 18 A CB 0.096 19.224 19.000 0.214 0.000 0.846 18 A HN 0.434 nan 8.150 nan 0.000 0.486 19 G N -1.578 107.235 108.800 0.022 0.000 2.157 19 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.239 19 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.239 19 G C 0.194 175.062 174.900 -0.055 0.000 0.982 19 G CA 0.044 45.143 45.100 -0.002 0.000 0.650 19 G HN 0.712 nan 8.290 nan 0.000 0.527 20 V N 1.940 121.778 119.914 -0.126 0.000 2.715 20 V HA 0.531 4.651 4.120 -0.000 0.000 0.299 20 V C 0.625 176.494 176.094 -0.374 0.000 1.054 20 V CA -0.095 62.019 62.300 -0.311 0.000 1.077 20 V CB 1.252 32.770 31.823 -0.508 0.000 0.972 20 V HN 0.338 nan 8.190 nan 0.000 0.484 21 R N 3.329 123.594 120.500 -0.393 0.000 2.513 21 R HA 0.469 4.809 4.340 -0.000 0.000 0.301 21 R C -1.439 174.669 176.300 -0.320 0.000 0.968 21 R CA -0.650 55.287 56.100 -0.272 0.000 0.872 21 R CB 1.681 31.922 30.300 -0.098 0.000 1.177 21 R HN 0.588 nan 8.270 nan 0.000 0.444 22 Y N 1.296 121.624 120.300 0.046 0.000 2.387 22 Y HA 0.465 5.015 4.550 -0.000 0.000 0.330 22 Y C 0.175 176.173 175.900 0.164 0.000 1.133 22 Y CA -0.534 57.636 58.100 0.117 0.000 1.152 22 Y CB 1.391 39.900 38.460 0.081 0.000 1.215 22 Y HN 0.251 nan 8.280 nan 0.000 0.466 23 K N 0.839 121.484 120.400 0.408 0.000 2.512 23 K HA 0.357 4.677 4.320 -0.000 0.000 0.263 23 K C -0.847 175.901 176.600 0.247 0.000 0.966 23 K CA -1.140 55.302 56.287 0.259 0.000 0.851 23 K CB 1.034 33.636 32.500 0.169 0.000 1.395 23 K HN 0.617 nan 8.250 nan 0.000 0.440 24 N N -0.836 117.959 118.700 0.157 0.000 2.332 24 N HA 0.016 4.756 4.740 -0.000 0.000 0.282 24 N C 0.846 176.383 175.510 0.046 0.000 1.288 24 N CA -0.462 52.644 53.050 0.093 0.000 0.949 24 N CB -0.365 38.171 38.487 0.083 0.000 1.108 24 N HN 0.190 nan 8.380 nan 0.000 0.542 25 V N -1.171 118.749 119.914 0.009 0.000 2.720 25 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 25 V C 1.006 177.113 176.094 0.022 0.000 1.082 25 V CA 1.786 64.085 62.300 -0.001 0.000 1.101 25 V CB -1.450 30.370 31.823 -0.005 0.000 0.693 25 V HN 0.592 nan 8.190 nan 0.000 0.479 26 N N 0.272 118.992 118.700 0.034 0.000 2.336 26 N HA 0.329 5.069 4.740 -0.000 0.000 0.189 26 N C 1.370 176.905 175.510 0.042 0.000 1.113 26 N CA 0.541 53.611 53.050 0.035 0.000 0.858 26 N CB 0.628 39.135 38.487 0.033 0.000 0.970 26 N HN 0.598 nan 8.380 nan 0.000 0.471 27 G N 1.323 110.156 108.800 0.055 0.000 2.157 27 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.248 27 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.248 27 G C -0.014 174.925 174.900 0.065 0.000 0.979 27 G CA -0.217 44.920 45.100 0.061 0.000 0.650 27 G HN 0.456 nan 8.290 nan 0.000 0.529 28 Q N 0.795 120.636 119.800 0.068 0.000 2.323 28 Q HA 0.433 4.773 4.340 -0.000 0.000 0.257 28 Q C 0.365 176.420 176.000 0.090 0.000 1.022 28 Q CA -0.316 55.527 55.803 0.066 0.000 0.919 28 Q CB 0.321 29.093 28.738 0.055 0.000 1.220 28 Q HN 0.534 nan 8.270 nan 0.000 0.427 29 E N 4.065 124.315 120.200 0.082 0.000 2.360 29 E HA 0.132 4.482 4.350 -0.000 0.000 0.269 29 E C -1.170 175.492 176.600 0.103 0.000 1.022 29 E CA 0.150 56.610 56.400 0.100 0.000 0.887 29 E CB 0.514 30.257 29.700 0.070 0.000 0.990 29 E HN 0.550 nan 8.360 nan 0.000 0.426 30 K N 3.037 123.526 120.400 0.149 0.000 2.658 30 K HA 0.383 4.703 4.320 -0.000 0.000 0.293 30 K C -2.852 173.885 176.600 0.229 0.000 1.026 30 K CA -1.656 54.723 56.287 0.153 0.000 0.871 30 K CB 0.676 33.262 32.500 0.143 0.000 1.524 30 K HN 0.239 nan 8.250 nan 0.000 0.400 31 P HA 0.032 nan 4.420 nan 0.000 0.271 31 P C 0.375 177.851 177.300 0.294 0.000 1.216 31 P CA -0.462 62.817 63.100 0.299 0.000 0.771 31 P CB 0.465 32.378 31.700 0.356 0.000 0.864 32 L N 4.445 125.810 121.223 0.236 0.000 2.034 32 L HA -0.269 4.071 4.340 -0.000 0.000 0.217 32 L C 2.175 179.079 176.870 0.058 0.000 1.077 32 L CA 2.015 56.914 54.840 0.099 0.000 0.769 32 L CB -1.106 40.908 42.059 -0.074 0.000 0.890 32 L HN 0.511 nan 8.230 nan 0.000 0.435 33 E N -1.404 118.823 120.200 0.045 0.000 2.171 33 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 33 E C 2.129 178.468 176.600 -0.434 0.000 0.997 33 E CA 2.194 58.347 56.400 -0.412 0.000 0.810 33 E CB -1.048 28.332 29.700 -0.533 0.000 0.738 33 E HN 0.682 nan 8.360 nan 0.000 0.467 34 Y N 0.733 121.027 120.300 -0.010 0.000 2.365 34 Y HA 0.130 4.680 4.550 -0.000 0.000 0.293 34 Y C 2.553 178.458 175.900 0.009 0.000 1.119 34 Y CA 0.553 58.651 58.100 -0.003 0.000 1.203 34 Y CB -0.066 38.410 38.460 0.027 0.000 1.026 34 Y HN -0.083 nan 8.280 nan 0.000 0.549 35 I N -0.304 120.365 120.570 0.165 0.000 2.315 35 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 35 I C 1.922 178.073 176.117 0.057 0.000 1.117 35 I CA 1.200 62.585 61.300 0.141 0.000 1.404 35 I CB -0.334 37.796 38.000 0.218 0.000 1.071 35 I HN 0.250 nan 8.210 nan 0.000 0.419 36 L N 0.452 121.658 121.223 -0.028 0.000 2.005 36 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 36 L C 2.905 179.673 176.870 -0.171 0.000 1.072 36 L CA 1.378 56.136 54.840 -0.137 0.000 0.744 36 L CB -0.839 41.052 42.059 -0.279 0.000 0.895 36 L HN 0.210 nan 8.230 nan 0.000 0.433 37 A N -0.173 122.552 122.820 -0.159 0.000 1.940 37 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 37 A C 2.245 179.814 177.584 -0.026 0.000 1.176 37 A CA 1.872 53.841 52.037 -0.114 0.000 0.631 37 A CB -0.583 18.365 19.000 -0.088 0.000 0.814 37 A HN 0.490 nan 8.150 nan 0.000 0.446 38 E N -0.050 120.167 120.200 0.027 0.000 2.160 38 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 38 E C 0.974 177.625 176.600 0.085 0.000 0.991 38 E CA 1.149 57.602 56.400 0.088 0.000 0.810 38 E CB -0.122 29.639 29.700 0.101 0.000 0.742 38 E HN 0.623 nan 8.360 nan 0.000 0.466 39 N N -1.015 117.648 118.700 -0.061 0.000 2.268 39 N HA 0.032 4.772 4.740 -0.000 0.000 0.204 39 N C 0.619 175.711 175.510 -0.697 0.000 1.124 39 N CA 0.744 53.647 53.050 -0.245 0.000 0.838 39 N CB 1.367 39.815 38.487 -0.066 0.000 0.994 39 N HN 0.330 nan 8.380 nan 0.000 0.489 40 G N 0.148 108.634 108.800 -0.522 0.000 2.195 40 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.224 40 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.224 40 G C 0.165 174.963 174.900 -0.170 0.000 0.990 40 G CA -0.171 44.719 45.100 -0.350 0.000 0.639 40 G HN 0.160 nan 8.290 nan 0.000 0.514 41 V N 2.241 121.973 119.914 -0.303 0.000 2.673 41 V HA 0.323 4.443 4.120 -0.000 0.000 0.303 41 V C 1.181 177.112 176.094 -0.271 0.000 1.046 41 V CA 1.035 63.054 62.300 -0.468 0.000 1.126 41 V CB 1.246 32.693 31.823 -0.625 0.000 0.934 41 V HN 0.694 nan 8.190 nan 0.000 0.487 42 N N 3.451 122.020 118.700 -0.218 0.000 2.197 42 N HA 0.279 5.019 4.740 -0.000 0.000 0.228 42 N C -0.470 174.994 175.510 -0.078 0.000 1.212 42 N CA -0.219 52.761 53.050 -0.118 0.000 0.883 42 N CB 0.749 39.204 38.487 -0.053 0.000 1.107 42 N HN 0.671 nan 8.380 nan 0.000 0.519 43 M N 0.524 120.057 119.600 -0.111 0.000 2.449 43 M HA 0.357 4.837 4.480 -0.000 0.000 0.291 43 M C -2.123 174.194 176.300 0.027 0.000 1.148 43 M CA -0.800 54.510 55.300 0.017 0.000 0.925 43 M CB 2.062 34.808 32.600 0.244 0.000 1.767 43 M HN -0.082 nan 8.290 nan 0.000 0.503 44 V N 1.093 120.976 119.914 -0.052 0.000 2.715 44 V HA 0.758 4.878 4.120 -0.000 0.000 0.310 44 V C -0.925 175.161 176.094 -0.013 0.000 1.054 44 V CA -0.795 61.421 62.300 -0.139 0.000 0.928 44 V CB 1.801 33.217 31.823 -0.678 0.000 1.007 44 V HN 1.034 nan 8.190 nan 0.000 0.437 45 R N 2.466 122.941 120.500 -0.042 0.000 2.393 45 R HA 0.601 4.941 4.340 -0.000 0.000 0.310 45 R C -0.809 175.418 176.300 -0.121 0.000 0.968 45 R CA -0.419 55.463 56.100 -0.364 0.000 0.867 45 R CB 1.462 31.351 30.300 -0.685 0.000 1.124 45 R HN 0.945 nan 8.270 nan 0.000 0.450 46 Q N 4.115 123.804 119.800 -0.186 0.000 2.321 46 Q HA 0.299 4.639 4.340 -0.000 0.000 0.270 46 Q C -0.963 174.925 176.000 -0.187 0.000 1.032 46 Q CA -0.999 54.753 55.803 -0.086 0.000 0.784 46 Q CB 2.752 31.507 28.738 0.028 0.000 1.264 46 Q HN 0.603 nan 8.270 nan 0.000 0.448 47 R N -0.002 120.354 120.500 -0.240 0.000 2.441 47 R HA 0.574 4.914 4.340 -0.000 0.000 0.284 47 R C -0.738 175.334 176.300 -0.379 0.000 1.070 47 R CA -0.566 55.352 56.100 -0.304 0.000 1.047 47 R CB 0.645 30.639 30.300 -0.510 0.000 1.016 47 R HN 0.184 nan 8.270 nan 0.000 0.477 48 V N 2.977 122.784 119.914 -0.178 0.000 2.444 48 V HA 0.339 4.459 4.120 -0.000 0.000 0.294 48 V C -0.827 175.442 176.094 0.291 0.000 1.022 48 V CA -0.809 61.490 62.300 -0.003 0.000 0.850 48 V CB 1.054 32.919 31.823 0.070 0.000 0.992 48 V HN 0.663 nan 8.190 nan 0.000 0.426 49 W N 3.147 124.444 121.300 -0.004 0.000 2.570 49 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 49 W C 0.919 177.475 176.519 0.062 0.000 1.067 49 W CA -1.191 56.135 57.345 -0.032 0.000 1.229 49 W CB 1.270 30.637 29.460 -0.155 0.000 1.355 49 W HN 0.330 nan 8.180 nan 0.000 0.555 50 V N 1.983 122.006 119.914 0.182 0.000 2.232 50 V HA -0.228 3.892 4.120 -0.000 0.000 0.237 50 V C 0.822 176.973 176.094 0.095 0.000 1.035 50 V CA 1.475 63.803 62.300 0.047 0.000 0.988 50 V CB -0.529 31.071 31.823 -0.372 0.000 0.636 50 V HN 0.470 nan 8.190 nan 0.000 0.456 51 N N 0.967 119.668 118.700 0.002 0.000 2.990 51 N HA 0.287 5.027 4.740 -0.000 0.000 0.288 51 N C -2.758 172.777 175.510 0.041 0.000 1.624 51 N CA -1.025 52.042 53.050 0.029 0.000 0.961 51 N CB 0.616 39.106 38.487 0.006 0.000 1.259 51 N HN 0.416 nan 8.380 nan 0.000 0.489 52 P HA -0.059 nan 4.420 nan 0.000 0.267 52 P C 1.436 178.748 177.300 0.020 0.000 1.200 52 P CA -0.330 62.843 63.100 0.121 0.000 0.772 52 P CB 0.813 32.590 31.700 0.129 0.000 0.855 53 W N 4.514 125.824 121.300 0.016 0.000 2.364 53 W HA -0.127 4.533 4.660 -0.000 0.000 0.281 53 W C 0.104 176.620 176.519 -0.006 0.000 1.219 53 W CA 1.774 59.120 57.345 0.000 0.000 1.220 53 W CB -1.363 28.098 29.460 0.003 0.000 1.127 53 W HN 0.317 nan 8.180 nan 0.000 0.556 54 D N -1.662 117.999 120.400 -1.231 0.000 2.469 54 D HA 0.233 4.873 4.640 -0.000 0.000 0.215 54 D C 1.764 177.682 176.300 -0.636 0.000 1.154 54 D CA 0.276 53.575 54.000 -1.169 0.000 0.832 54 D CB -0.327 39.283 40.800 -1.985 0.000 1.008 54 D HN 0.252 nan 8.370 nan 0.000 0.506 55 G N 0.535 109.064 108.800 -0.451 0.000 2.225 55 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 55 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 55 G C 0.132 174.791 174.900 -0.403 0.000 0.988 55 G CA -0.095 44.821 45.100 -0.305 0.000 0.625 55 G HN 0.392 nan 8.290 nan 0.000 0.527 56 N N 0.531 118.835 118.700 -0.660 0.000 2.497 56 N HA 0.401 5.141 4.740 -0.000 0.000 0.268 56 N C 0.696 175.362 175.510 -1.408 0.000 1.171 56 N CA 0.639 52.958 53.050 -1.219 0.000 0.948 56 N CB 0.116 37.723 38.487 -1.467 0.000 1.069 56 N HN 0.427 nan 8.380 nan 0.000 0.460 57 Y N -2.359 117.057 120.300 -1.473 0.000 4.879 57 Y HA -0.303 4.247 4.550 -0.000 0.000 0.247 57 Y C 0.678 176.301 175.900 -0.462 0.000 0.985 57 Y CA 0.052 57.498 58.100 -1.090 0.000 2.000 57 Y CB -2.709 34.823 38.460 -1.546 0.000 1.519 57 Y HN 0.630 nan 8.280 nan 0.000 0.613 58 N N 0.201 118.796 118.700 -0.175 0.000 2.364 58 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 58 N C 1.059 176.619 175.510 0.083 0.000 1.263 58 N CA -0.202 52.862 53.050 0.024 0.000 0.959 58 N CB 0.217 38.712 38.487 0.014 0.000 1.204 58 N HN 0.068 nan 8.380 nan 0.000 0.550 59 L N 0.146 121.436 121.223 0.112 0.000 1.978 59 L HA -0.236 4.104 4.340 -0.000 0.000 0.218 59 L C 1.454 178.302 176.870 -0.036 0.000 1.075 59 L CA 2.054 56.924 54.840 0.051 0.000 0.767 59 L CB -1.046 41.036 42.059 0.038 0.000 0.890 59 L HN 0.587 nan 8.230 nan 0.000 0.434 60 D N -1.762 118.618 120.400 -0.034 0.000 2.116 60 D HA -0.300 4.340 4.640 -0.000 0.000 0.193 60 D C 2.076 178.339 176.300 -0.061 0.000 0.998 60 D CA 1.934 55.892 54.000 -0.070 0.000 0.836 60 D CB -0.494 40.273 40.800 -0.055 0.000 0.951 60 D HN 0.498 nan 8.370 nan 0.000 0.449 61 Y N 2.113 122.324 120.300 -0.149 0.000 2.165 61 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 61 Y C 1.905 177.716 175.900 -0.149 0.000 1.155 61 Y CA 1.559 59.548 58.100 -0.184 0.000 1.164 61 Y CB -0.289 38.018 38.460 -0.255 0.000 0.978 61 Y HN -0.074 nan 8.280 nan 0.000 0.513 62 N N 0.199 118.995 118.700 0.161 0.000 2.396 62 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 62 N C 1.857 177.426 175.510 0.098 0.000 1.028 62 N CA 1.357 54.504 53.050 0.161 0.000 0.893 62 N CB -0.052 38.588 38.487 0.255 0.000 0.967 62 N HN 0.458 nan 8.380 nan 0.000 0.440 63 I N 0.966 121.491 120.570 -0.075 0.000 2.353 63 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 63 I C 2.518 178.593 176.117 -0.070 0.000 1.119 63 I CA 0.795 62.012 61.300 -0.140 0.000 1.417 63 I CB -0.114 37.712 38.000 -0.289 0.000 1.078 63 I HN 0.130 nan 8.210 nan 0.000 0.421 64 Q N 0.806 120.522 119.800 -0.139 0.000 2.119 64 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 64 Q C 2.409 178.333 176.000 -0.125 0.000 0.972 64 Q CA 1.328 57.036 55.803 -0.157 0.000 0.847 64 Q CB 0.129 28.711 28.738 -0.260 0.000 0.903 64 Q HN 0.504 nan 8.270 nan 0.000 0.433 65 L N -0.305 120.819 121.223 -0.164 0.000 2.027 65 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 65 L C 2.518 179.515 176.870 0.212 0.000 1.074 65 L CA 1.025 55.831 54.840 -0.056 0.000 0.745 65 L CB -0.666 41.299 42.059 -0.157 0.000 0.898 65 L HN 0.271 nan 8.230 nan 0.000 0.433 66 A N 0.137 123.076 122.820 0.198 0.000 1.859 66 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 66 A C 2.384 180.053 177.584 0.141 0.000 1.198 66 A CA 2.162 54.328 52.037 0.215 0.000 0.629 66 A CB -0.746 18.465 19.000 0.352 0.000 0.830 66 A HN 0.343 nan 8.150 nan 0.000 0.446 67 R N -0.636 119.927 120.500 0.106 0.000 2.096 67 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 67 R C 2.496 178.832 176.300 0.061 0.000 1.139 67 R CA 1.984 58.124 56.100 0.065 0.000 0.952 67 R CB -0.248 30.071 30.300 0.031 0.000 0.854 67 R HN 0.572 nan 8.270 nan 0.000 0.436 68 R N -0.493 120.056 120.500 0.083 0.000 2.073 68 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 68 R C 2.370 178.687 176.300 0.028 0.000 1.134 68 R CA 1.374 57.530 56.100 0.094 0.000 0.952 68 R CB -0.373 30.027 30.300 0.167 0.000 0.850 68 R HN 0.274 nan 8.270 nan 0.000 0.433 69 A N 1.551 124.415 122.820 0.073 0.000 1.908 69 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 69 A C 2.070 179.562 177.584 -0.154 0.000 1.181 69 A CA 1.671 53.611 52.037 -0.161 0.000 0.627 69 A CB -0.433 18.492 19.000 -0.125 0.000 0.818 69 A HN 0.258 nan 8.150 nan 0.000 0.445 70 K N -0.350 120.020 120.400 -0.050 0.000 2.057 70 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 70 K C 2.128 178.710 176.600 -0.030 0.000 1.050 70 K CA 1.165 57.432 56.287 -0.032 0.000 0.935 70 K CB -0.348 32.160 32.500 0.013 0.000 0.715 70 K HN 0.350 nan 8.250 nan 0.000 0.439 71 A N 0.916 123.728 122.820 -0.013 0.000 1.978 71 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 71 A C 2.045 179.647 177.584 0.030 0.000 1.170 71 A CA 1.789 53.851 52.037 0.041 0.000 0.636 71 A CB -0.524 18.538 19.000 0.104 0.000 0.810 71 A HN 0.456 nan 8.150 nan 0.000 0.448 72 A N -1.623 121.090 122.820 -0.178 0.000 2.302 72 A HA 0.440 4.760 4.320 -0.000 0.000 0.219 72 A C 1.640 179.141 177.584 -0.138 0.000 1.243 72 A CA 0.987 52.849 52.037 -0.290 0.000 0.856 72 A CB -1.114 17.395 19.000 -0.819 0.000 0.893 72 A HN 1.855 nan 8.150 nan 0.000 0.491 73 G N -0.764 107.988 108.800 -0.079 0.000 2.168 73 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 73 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 73 G C 0.026 174.874 174.900 -0.087 0.000 0.997 73 G CA 0.540 45.608 45.100 -0.054 0.000 0.708 73 G HN 0.503 nan 8.290 nan 0.000 0.520 74 L N 0.507 121.642 121.223 -0.147 0.000 2.334 74 L HA 0.655 4.995 4.340 -0.000 0.000 0.277 74 L C 1.424 178.230 176.870 -0.105 0.000 1.075 74 L CA -0.472 54.268 54.840 -0.167 0.000 0.804 74 L CB 1.152 43.026 42.059 -0.308 0.000 1.174 74 L HN 0.179 nan 8.230 nan 0.000 0.438 75 G N 1.792 110.561 108.800 -0.052 0.000 2.634 75 G HA2 0.414 4.374 3.960 -0.000 0.000 0.255 75 G HA3 0.414 4.374 3.960 -0.000 0.000 0.255 75 G C -1.076 173.812 174.900 -0.019 0.000 1.205 75 G CA -0.372 44.726 45.100 -0.004 0.000 0.884 75 G HN 0.392 nan 8.290 nan 0.000 0.549 76 L N 0.131 121.341 121.223 -0.021 0.000 2.362 76 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 76 L C -1.599 175.251 176.870 -0.034 0.000 0.998 76 L CA -1.195 53.617 54.840 -0.047 0.000 0.820 76 L CB 1.832 43.828 42.059 -0.104 0.000 1.270 76 L HN 0.500 nan 8.230 nan 0.000 0.415 77 Y N 6.942 127.114 120.300 -0.213 0.000 2.426 77 Y HA 0.491 5.041 4.550 -0.000 0.000 0.325 77 Y C -1.193 174.528 175.900 -0.299 0.000 0.989 77 Y CA -1.938 55.982 58.100 -0.300 0.000 1.284 77 Y CB 0.683 38.876 38.460 -0.444 0.000 1.104 77 Y HN 0.404 nan 8.280 nan 0.000 0.481 78 I N 6.374 126.922 120.570 -0.036 0.000 2.352 78 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 78 I C 0.368 176.359 176.117 -0.210 0.000 1.036 78 I CA -0.004 61.125 61.300 -0.284 0.000 1.336 78 I CB 0.901 38.570 38.000 -0.551 0.000 1.407 78 I HN 0.677 nan 8.210 nan 0.000 0.497 79 N N 7.092 125.623 118.700 -0.283 0.000 2.621 79 N HA 0.227 4.966 4.740 -0.000 0.000 0.237 79 N C -1.126 174.366 175.510 -0.030 0.000 0.997 79 N CA -0.476 52.502 53.050 -0.120 0.000 0.918 79 N CB 0.590 38.974 38.487 -0.171 0.000 1.122 79 N HN 0.149 nan 8.380 nan 0.000 0.510 80 F N 2.165 122.110 119.950 -0.009 0.000 2.504 80 F HA 0.138 4.665 4.527 -0.000 0.000 0.369 80 F C 1.744 177.459 175.800 -0.143 0.000 1.082 80 F CA -0.076 57.814 58.000 -0.184 0.000 1.216 80 F CB 0.708 39.262 39.000 -0.743 0.000 1.108 80 F HN 0.526 nan 8.300 nan 0.000 0.554 81 H N 2.847 121.968 119.070 0.085 0.000 2.654 81 H HA -0.007 4.549 4.556 -0.000 0.000 0.264 81 H C -0.070 175.277 175.328 0.032 0.000 0.954 81 H CA 0.081 56.167 56.048 0.064 0.000 1.199 81 H CB 0.255 30.109 29.762 0.153 0.000 1.446 81 H HN 0.557 nan 8.280 nan 0.000 0.516 82 Y N 1.090 121.536 120.300 0.243 0.000 3.108 82 Y HA -0.243 4.307 4.550 -0.000 0.000 0.208 82 Y C 0.315 176.057 175.900 -0.263 0.000 1.245 82 Y CA 0.621 58.701 58.100 -0.034 0.000 1.171 82 Y CB -2.031 36.445 38.460 0.028 0.000 1.331 82 Y HN 0.077 nan 8.280 nan 0.000 0.534 83 S N -1.437 114.166 115.700 -0.161 0.000 2.615 83 S HA 0.517 4.987 4.470 -0.000 0.000 0.269 83 S C 0.417 174.779 174.600 -0.397 0.000 1.161 83 S CA -0.526 57.468 58.200 -0.344 0.000 0.817 83 S CB 1.316 64.326 63.200 -0.318 0.000 1.131 83 S HN 0.075 nan 8.310 nan 0.000 0.467 84 D N 1.040 121.192 120.400 -0.414 0.000 2.289 84 D HA 0.181 4.821 4.640 -0.000 0.000 0.207 84 D C 0.750 176.709 176.300 -0.569 0.000 0.966 84 D CA 0.947 54.758 54.000 -0.315 0.000 0.868 84 D CB 0.429 41.106 40.800 -0.205 0.000 0.943 84 D HN 0.414 nan 8.370 nan 0.000 0.514 85 T N -1.732 112.287 114.554 -0.891 0.000 2.716 85 T HA 0.308 4.657 4.350 -0.000 0.000 0.286 85 T C -1.348 172.473 174.700 -1.465 0.000 1.052 85 T CA -0.812 60.408 62.100 -1.467 0.000 1.024 85 T CB 0.358 68.850 68.868 -0.628 0.000 1.349 85 T HN -0.090 nan 8.240 nan 0.000 0.525 86 W N 1.979 122.673 121.300 -1.010 0.000 2.513 86 W HA 0.387 5.047 4.660 -0.000 0.000 0.339 86 W C 0.549 176.967 176.519 -0.169 0.000 1.257 86 W CA -0.283 56.907 57.345 -0.258 0.000 1.280 86 W CB -0.268 29.163 29.460 -0.049 0.000 1.214 86 W HN 0.652 nan 8.180 nan 0.000 0.567 87 A N 4.164 127.165 122.820 0.302 0.000 2.304 87 A HA 0.712 5.032 4.320 -0.000 0.000 0.323 87 A C -0.556 176.975 177.584 -0.087 0.000 1.195 87 A CA -0.547 51.475 52.037 -0.026 0.000 0.826 87 A CB 0.686 19.615 19.000 -0.118 0.000 1.184 87 A HN 0.620 nan 8.150 nan 0.000 0.496 88 D N 1.260 121.592 120.400 -0.113 0.000 2.692 88 D HA 0.459 5.099 4.640 -0.000 0.000 0.303 88 D C -2.747 173.492 176.300 -0.101 0.000 1.278 88 D CA -1.248 52.684 54.000 -0.114 0.000 0.852 88 D CB 0.267 41.031 40.800 -0.060 0.000 1.375 88 D HN 0.053 nan 8.370 nan 0.000 0.453 89 P HA -0.066 nan 4.420 nan 0.000 0.218 89 P C 0.770 178.145 177.300 0.126 0.000 1.146 89 P CA 2.377 65.490 63.100 0.023 0.000 0.820 89 P CB 0.094 31.789 31.700 -0.007 0.000 0.778 90 A N -2.486 120.371 122.820 0.062 0.000 2.348 90 A HA 0.134 4.454 4.320 -0.000 0.000 0.224 90 A C -0.195 177.120 177.584 -0.449 0.000 1.227 90 A CA 0.266 52.278 52.037 -0.042 0.000 0.885 90 A CB -0.529 18.372 19.000 -0.166 0.000 0.933 90 A HN 0.216 nan 8.150 nan 0.000 0.506 91 H N -0.590 118.289 119.070 -0.318 0.000 3.181 91 H HA 0.487 5.043 4.556 -0.000 0.000 0.331 91 H C -1.054 173.808 175.328 -0.776 0.000 0.988 91 H CA -0.510 55.233 56.048 -0.509 0.000 1.449 91 H CB 0.904 30.531 29.762 -0.225 0.000 1.749 91 H HN 0.049 nan 8.280 nan 0.000 0.501 92 Q N 2.609 121.678 119.800 -1.218 0.000 3.230 92 Q HA 0.205 4.545 4.340 -0.000 0.000 0.303 92 Q C -0.576 175.019 176.000 -0.675 0.000 0.884 92 Q CA -0.285 54.902 55.803 -1.026 0.000 0.859 92 Q CB 1.206 29.017 28.738 -1.545 0.000 1.432 92 Q HN 0.639 nan 8.270 nan 0.000 0.403 93 T N 1.543 115.866 114.554 -0.385 0.000 2.738 93 T HA 0.153 4.503 4.350 -0.000 0.000 0.293 93 T C 0.562 175.122 174.700 -0.233 0.000 0.913 93 T CA 0.268 62.235 62.100 -0.222 0.000 1.103 93 T CB 0.437 69.203 68.868 -0.169 0.000 0.880 93 T HN 0.162 nan 8.240 nan 0.000 0.526 94 T N 7.035 121.492 114.554 -0.162 0.000 2.934 94 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 94 T C -2.024 172.477 174.700 -0.333 0.000 1.042 94 T CA -0.760 61.217 62.100 -0.206 0.000 1.145 94 T CB 0.105 68.953 68.868 -0.034 0.000 0.982 94 T HN 0.321 nan 8.240 nan 0.000 0.544 95 P HA 0.198 nan 4.420 nan 0.000 0.264 95 P C -0.572 176.487 177.300 -0.402 0.000 1.193 95 P CA -0.245 62.419 63.100 -0.727 0.000 0.763 95 P CB 0.269 31.064 31.700 -1.509 0.000 0.810 96 A N 3.556 126.251 122.820 -0.209 0.000 2.565 96 A HA 0.394 4.714 4.320 -0.000 0.000 0.237 96 A C 1.632 179.227 177.584 0.018 0.000 1.053 96 A CA 0.970 52.968 52.037 -0.065 0.000 0.755 96 A CB -1.187 17.791 19.000 -0.038 0.000 0.980 96 A HN 0.863 nan 8.150 nan 0.000 0.506 97 G N 0.861 109.718 108.800 0.094 0.000 2.279 97 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.223 97 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.223 97 G C 0.099 175.176 174.900 0.295 0.000 1.015 97 G CA 0.139 45.343 45.100 0.174 0.000 0.621 97 G HN 0.796 nan 8.290 nan 0.000 0.506 98 W N 3.590 124.875 121.300 -0.025 0.000 2.148 98 W HA 0.514 5.173 4.660 -0.000 0.000 0.347 98 W C -0.982 175.533 176.519 -0.006 0.000 1.288 98 W CA -1.361 55.969 57.345 -0.025 0.000 1.252 98 W CB -0.540 28.892 29.460 -0.046 0.000 1.156 98 W HN 0.137 nan 8.180 nan 0.000 0.580 99 P HA 0.000 nan 4.420 nan 0.000 0.270 99 P C -0.004 177.364 177.300 0.113 0.000 1.227 99 P CA 0.205 63.365 63.100 0.101 0.000 0.788 99 P CB 0.604 32.338 31.700 0.058 0.000 0.926 100 S N -1.692 114.057 115.700 0.083 0.000 2.559 100 S HA 0.073 4.543 4.470 -0.000 0.000 0.226 100 S C 0.330 174.966 174.600 0.061 0.000 1.000 100 S CA -0.309 57.934 58.200 0.071 0.000 0.948 100 S CB -0.114 63.120 63.200 0.056 0.000 0.870 100 S HN 0.642 nan 8.310 nan 0.000 0.497 101 D N 0.544 120.982 120.400 0.063 0.000 2.481 101 D HA 0.297 4.937 4.640 -0.000 0.000 0.244 101 D C 0.832 177.168 176.300 0.061 0.000 1.057 101 D CA -0.768 53.266 54.000 0.055 0.000 0.848 101 D CB 1.622 42.451 40.800 0.049 0.000 1.388 101 D HN -0.107 nan 8.370 nan 0.000 0.475 102 I N 2.355 122.959 120.570 0.057 0.000 2.248 102 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 102 I C 1.819 177.964 176.117 0.046 0.000 1.107 102 I CA 1.616 62.949 61.300 0.055 0.000 1.373 102 I CB -0.702 37.340 38.000 0.069 0.000 1.055 102 I HN 0.576 nan 8.210 nan 0.000 0.418 103 N N 0.199 118.924 118.700 0.041 0.000 2.171 103 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 103 N C 1.676 177.231 175.510 0.075 0.000 1.021 103 N CA 1.611 54.669 53.050 0.015 0.000 0.854 103 N CB -0.208 38.264 38.487 -0.025 0.000 0.994 103 N HN 0.316 nan 8.380 nan 0.000 0.426 104 N N 0.172 118.944 118.700 0.120 0.000 2.171 104 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 104 N C 1.592 177.182 175.510 0.134 0.000 1.021 104 N CA 0.495 53.668 53.050 0.205 0.000 0.854 104 N CB -0.401 38.179 38.487 0.155 0.000 0.994 104 N HN 0.262 nan 8.380 nan 0.000 0.426 105 L N 1.469 122.742 121.223 0.083 0.000 2.017 105 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 105 L C 2.128 179.017 176.870 0.032 0.000 1.073 105 L CA 1.672 56.544 54.840 0.055 0.000 0.745 105 L CB -0.959 41.156 42.059 0.093 0.000 0.894 105 L HN 0.101 nan 8.230 nan 0.000 0.432 106 A N -1.315 121.544 122.820 0.065 0.000 1.902 106 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 106 A C 2.153 179.831 177.584 0.156 0.000 1.181 106 A CA 1.720 53.798 52.037 0.070 0.000 0.623 106 A CB -1.435 17.592 19.000 0.045 0.000 0.818 106 A HN 0.733 nan 8.150 nan 0.000 0.443 107 W N 0.976 122.242 121.300 -0.056 0.000 2.355 107 W HA -0.115 4.545 4.660 -0.000 0.000 0.309 107 W C 2.116 178.607 176.519 -0.048 0.000 1.206 107 W CA 1.788 59.107 57.345 -0.042 0.000 1.284 107 W CB -0.330 29.090 29.460 -0.066 0.000 1.145 107 W HN 0.163 nan 8.180 nan 0.000 0.502 108 K N 0.402 120.770 120.400 -0.052 0.000 2.026 108 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 108 K C 2.133 178.451 176.600 -0.469 0.000 1.048 108 K CA 1.504 57.516 56.287 -0.458 0.000 0.929 108 K CB -1.269 30.760 32.500 -0.786 0.000 0.713 108 K HN 0.247 nan 8.250 nan 0.000 0.439 109 L N 0.656 121.691 121.223 -0.314 0.000 2.079 109 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 109 L C 2.305 179.158 176.870 -0.029 0.000 1.081 109 L CA 1.705 56.434 54.840 -0.184 0.000 0.752 109 L CB -0.697 41.274 42.059 -0.147 0.000 0.896 109 L HN 0.259 nan 8.230 nan 0.000 0.433 110 Y N 0.077 120.352 120.300 -0.042 0.000 2.133 110 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 110 Y C 2.403 178.313 175.900 0.017 0.000 1.134 110 Y CA 2.009 60.134 58.100 0.042 0.000 1.133 110 Y CB -0.316 38.233 38.460 0.150 0.000 0.987 110 Y HN 0.293 nan 8.280 nan 0.000 0.502 111 N N -0.231 118.489 118.700 0.034 0.000 2.069 111 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 111 N C 1.728 177.157 175.510 -0.136 0.000 1.031 111 N CA 1.821 54.805 53.050 -0.110 0.000 0.852 111 N CB -1.211 37.185 38.487 -0.151 0.000 1.018 111 N HN 0.558 nan 8.380 nan 0.000 0.423 112 Y N 2.009 122.190 120.300 -0.198 0.000 2.070 112 Y HA -0.224 4.326 4.550 -0.000 0.000 0.280 112 Y C 2.339 178.212 175.900 -0.045 0.000 1.148 112 Y CA 2.008 60.065 58.100 -0.072 0.000 1.125 112 Y CB -0.871 37.602 38.460 0.023 0.000 0.975 112 Y HN -0.001 nan 8.280 nan 0.000 0.492 113 T N 1.597 115.979 114.554 -0.286 0.000 2.708 113 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 113 T C 1.815 176.374 174.700 -0.234 0.000 1.037 113 T CA 1.520 63.400 62.100 -0.366 0.000 1.146 113 T CB -0.809 67.955 68.868 -0.173 0.000 0.865 113 T HN 0.345 nan 8.240 nan 0.000 0.435 114 L N 1.923 122.962 121.223 -0.306 0.000 1.971 114 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 114 L C 1.879 178.662 176.870 -0.145 0.000 1.072 114 L CA 2.060 56.728 54.840 -0.286 0.000 0.758 114 L CB -0.888 40.864 42.059 -0.512 0.000 0.889 114 L HN 0.094 nan 8.230 nan 0.000 0.433 115 D N -0.843 119.467 120.400 -0.150 0.000 2.123 115 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 115 D C 2.308 178.573 176.300 -0.059 0.000 0.992 115 D CA 1.531 55.480 54.000 -0.084 0.000 0.833 115 D CB -0.289 40.470 40.800 -0.068 0.000 0.954 115 D HN 0.373 nan 8.370 nan 0.000 0.455 116 S N 0.078 115.713 115.700 -0.110 0.000 2.356 116 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 116 S C 1.969 176.697 174.600 0.214 0.000 1.032 116 S CA 0.870 59.080 58.200 0.016 0.000 1.005 116 S CB -0.094 63.107 63.200 0.001 0.000 0.867 116 S HN 0.228 nan 8.310 nan 0.000 0.449 117 M N 1.815 121.546 119.600 0.217 0.000 2.117 117 M HA -0.031 4.449 4.480 -0.000 0.000 0.262 117 M C 1.619 178.040 176.300 0.201 0.000 1.065 117 M CA 1.124 56.582 55.300 0.263 0.000 1.114 117 M CB -1.552 31.143 32.600 0.159 0.000 1.361 117 M HN 0.248 nan 8.290 nan 0.000 0.408 118 N N 0.204 118.960 118.700 0.094 0.000 2.364 118 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 118 N C 1.715 177.251 175.510 0.043 0.000 1.022 118 N CA 0.814 53.900 53.050 0.059 0.000 0.883 118 N CB -0.324 38.176 38.487 0.020 0.000 0.965 118 N HN 0.218 nan 8.380 nan 0.000 0.438 119 R N 0.260 120.770 120.500 0.017 0.000 2.081 119 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 119 R C 1.767 177.976 176.300 -0.152 0.000 1.131 119 R CA 1.224 57.263 56.100 -0.102 0.000 0.960 119 R CB -0.616 29.566 30.300 -0.196 0.000 0.856 119 R HN 0.146 nan 8.270 nan 0.000 0.436 120 F N -0.205 119.748 119.950 0.005 0.000 2.163 120 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 120 F C 2.374 178.176 175.800 0.003 0.000 1.094 120 F CA 1.081 59.082 58.000 0.002 0.000 1.290 120 F CB -0.654 38.346 39.000 -0.001 0.000 1.017 120 F HN 0.138 nan 8.300 nan 0.000 0.483 121 A N 0.290 123.224 122.820 0.191 0.000 1.865 121 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 121 A C 1.906 179.529 177.584 0.065 0.000 1.191 121 A CA 2.239 54.341 52.037 0.108 0.000 0.623 121 A CB -0.927 18.124 19.000 0.084 0.000 0.826 121 A HN 0.289 nan 8.150 nan 0.000 0.444 122 D N -0.053 120.371 120.400 0.040 0.000 2.218 122 D HA -0.003 4.637 4.640 -0.000 0.000 0.204 122 D C 1.909 178.213 176.300 0.007 0.000 0.976 122 D CA 1.348 55.358 54.000 0.016 0.000 0.853 122 D CB -0.328 40.471 40.800 -0.002 0.000 0.939 122 D HN 0.465 nan 8.370 nan 0.000 0.481 123 A N -0.205 122.616 122.820 0.002 0.000 2.208 123 A HA 0.373 4.693 4.320 -0.000 0.000 0.209 123 A C 1.805 179.405 177.584 0.027 0.000 1.161 123 A CA 1.078 53.110 52.037 -0.007 0.000 0.782 123 A CB -0.216 18.754 19.000 -0.051 0.000 0.816 123 A HN 0.244 nan 8.150 nan 0.000 0.477 124 G N -0.928 107.901 108.800 0.048 0.000 2.136 124 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 124 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 124 G C -0.053 174.890 174.900 0.072 0.000 0.989 124 G CA 0.230 45.361 45.100 0.052 0.000 0.682 124 G HN 0.329 nan 8.290 nan 0.000 0.522 125 I N 0.440 121.082 120.570 0.119 0.000 2.353 125 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 125 I C 0.487 176.676 176.117 0.121 0.000 0.992 125 I CA -0.866 60.527 61.300 0.155 0.000 1.268 125 I CB 1.529 39.725 38.000 0.326 0.000 1.387 125 I HN 0.202 nan 8.210 nan 0.000 0.478 126 Q N 5.718 125.552 119.800 0.056 0.000 2.303 126 Q HA 0.369 4.709 4.340 -0.000 0.000 0.257 126 Q C -1.256 174.714 176.000 -0.051 0.000 0.941 126 Q CA -0.359 55.452 55.803 0.014 0.000 0.931 126 Q CB 1.324 30.069 28.738 0.012 0.000 1.215 126 Q HN 0.455 nan 8.270 nan 0.000 0.437 127 V N 5.426 125.279 119.914 -0.102 0.000 2.406 127 V HA 0.183 4.303 4.120 -0.000 0.000 0.272 127 V C 0.320 176.344 176.094 -0.117 0.000 1.043 127 V CA -0.218 61.964 62.300 -0.198 0.000 0.915 127 V CB 1.398 33.044 31.823 -0.295 0.000 0.988 127 V HN 0.898 nan 8.190 nan 0.000 0.466 128 D N 3.675 124.009 120.400 -0.111 0.000 2.262 128 D HA 0.252 4.892 4.640 -0.000 0.000 0.212 128 D C 0.365 176.571 176.300 -0.156 0.000 0.964 128 D CA 1.094 55.042 54.000 -0.086 0.000 0.875 128 D CB 1.086 41.862 40.800 -0.040 0.000 0.996 128 D HN 0.392 nan 8.370 nan 0.000 0.497 129 I N 0.834 121.273 120.570 -0.219 0.000 2.686 129 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 129 I C -1.122 174.873 176.117 -0.205 0.000 1.114 129 I CA -0.850 60.256 61.300 -0.323 0.000 1.038 129 I CB 3.294 40.870 38.000 -0.706 0.000 1.238 129 I HN -0.384 nan 8.210 nan 0.000 0.420 130 V N 3.416 123.247 119.914 -0.139 0.000 2.569 130 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 130 V C -0.201 175.940 176.094 0.079 0.000 1.044 130 V CA -0.659 61.636 62.300 -0.008 0.000 0.874 130 V CB 1.914 33.776 31.823 0.065 0.000 1.002 130 V HN 0.833 nan 8.190 nan 0.000 0.424 131 S N 5.088 120.888 115.700 0.168 0.000 2.438 131 S HA 0.627 5.097 4.470 -0.000 0.000 0.293 131 S C -0.035 174.733 174.600 0.280 0.000 1.141 131 S CA -0.662 57.666 58.200 0.213 0.000 1.080 131 S CB 0.901 64.263 63.200 0.269 0.000 0.978 131 S HN 0.789 nan 8.310 nan 0.000 0.479 132 I N 1.414 122.172 120.570 0.314 0.000 2.204 132 I HA 0.693 4.863 4.170 -0.000 0.000 0.291 132 I C 0.683 177.035 176.117 0.392 0.000 1.153 132 I CA -0.201 61.367 61.300 0.446 0.000 1.546 132 I CB -1.297 36.961 38.000 0.431 0.000 1.490 132 I HN 1.030 nan 8.210 nan 0.000 0.697 133 G N 3.873 112.781 108.800 0.182 0.000 2.357 133 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.643 133 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.643 133 G C -1.858 173.051 174.900 0.015 0.000 1.358 133 G CA -0.999 44.176 45.100 0.125 0.000 0.986 133 G HN 0.711 nan 8.290 nan 0.000 0.620 134 N N 0.340 118.956 118.700 -0.140 0.000 2.504 134 N HA 0.496 5.236 4.740 -0.000 0.000 0.280 134 N C 0.169 175.419 175.510 -0.434 0.000 1.052 134 N CA -0.080 52.809 53.050 -0.269 0.000 0.887 134 N CB 0.962 39.039 38.487 -0.684 0.000 1.323 134 N HN 0.783 nan 8.380 nan 0.000 0.509 135 E N 2.415 122.117 120.200 -0.831 0.000 2.228 135 E HA -0.206 4.144 4.350 -0.000 0.000 0.213 135 E C 0.199 176.552 176.600 -0.411 0.000 1.282 135 E CA 0.512 56.461 56.400 -0.752 0.000 0.707 135 E CB -1.238 28.155 29.700 -0.512 0.000 1.150 135 E HN 0.694 nan 8.360 nan 0.000 0.362 136 I N -2.673 117.671 120.570 -0.377 0.000 3.699 136 I HA 0.019 4.189 4.170 -0.000 0.000 0.306 136 I C 1.398 177.390 176.117 -0.209 0.000 1.320 136 I CA -0.007 61.169 61.300 -0.207 0.000 1.220 136 I CB -0.260 37.684 38.000 -0.094 0.000 1.075 136 I HN -0.087 nan 8.210 nan 0.000 0.437 137 T N 0.658 115.048 114.554 -0.273 0.000 2.737 137 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 137 T C 1.479 176.341 174.700 0.270 0.000 1.040 137 T CA 1.512 63.508 62.100 -0.174 0.000 1.142 137 T CB -0.193 68.635 68.868 -0.066 0.000 0.861 137 T HN 0.485 nan 8.240 nan 0.000 0.456 138 Q N 0.709 120.671 119.800 0.270 0.000 2.211 138 Q HA 0.439 4.779 4.340 -0.000 0.000 0.231 138 Q C 1.062 177.303 176.000 0.402 0.000 0.865 138 Q CA 0.147 56.162 55.803 0.353 0.000 0.997 138 Q CB 0.093 29.052 28.738 0.368 0.000 1.101 138 Q HN 0.608 nan 8.270 nan 0.000 0.468 139 G N 1.047 110.080 108.800 0.388 0.000 2.660 139 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 139 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 139 G C -0.676 174.415 174.900 0.319 0.000 1.345 139 G CA -0.312 45.001 45.100 0.355 0.000 0.877 139 G HN 0.392 nan 8.290 nan 0.000 0.549 140 L N -3.627 117.746 121.223 0.251 0.000 2.502 140 L HA 0.868 5.208 4.340 -0.000 0.000 0.253 140 L C 0.757 177.694 176.870 0.112 0.000 1.070 140 L CA -1.247 53.630 54.840 0.062 0.000 0.871 140 L CB 1.545 43.654 42.059 0.083 0.000 1.487 140 L HN 1.409 nan 8.230 nan 0.000 0.408 141 L N -0.020 121.191 121.223 -0.019 0.000 3.879 141 L HA -0.214 4.126 4.340 -0.000 0.000 0.481 141 L C -0.807 176.183 176.870 0.199 0.000 1.232 141 L CA 0.407 55.273 54.840 0.044 0.000 0.736 141 L CB -1.288 40.821 42.059 0.083 0.000 1.511 141 L HN 0.491 nan 8.230 nan 0.000 0.830 142 W N 0.699 121.983 121.300 -0.027 0.000 2.137 142 W HA 0.195 4.855 4.660 -0.000 0.000 0.344 142 W C -0.830 175.673 176.519 -0.026 0.000 1.286 142 W CA -1.747 55.576 57.345 -0.036 0.000 1.240 142 W CB -0.630 28.802 29.460 -0.047 0.000 1.141 142 W HN 0.032 nan 8.180 nan 0.000 0.579 143 P HA -0.088 nan 4.420 nan 0.000 0.219 143 P C 1.851 179.168 177.300 0.027 0.000 1.154 143 P CA 1.245 64.390 63.100 0.074 0.000 0.826 143 P CB 0.290 31.996 31.700 0.010 0.000 0.795 144 L N -0.548 120.712 121.223 0.061 0.000 1.991 144 L HA -0.179 4.161 4.340 -0.000 0.000 0.221 144 L C 2.265 179.147 176.870 0.020 0.000 1.079 144 L CA 2.049 56.910 54.840 0.035 0.000 0.778 144 L CB -1.713 40.380 42.059 0.057 0.000 0.893 144 L HN 0.090 nan 8.230 nan 0.000 0.437 145 G N -0.423 108.433 108.800 0.093 0.000 3.210 145 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.220 145 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.220 145 G C 0.513 175.475 174.900 0.104 0.000 1.200 145 G CA -0.331 44.819 45.100 0.083 0.000 0.834 145 G HN 0.139 nan 8.290 nan 0.000 0.524 146 K N 1.736 122.107 120.400 -0.049 0.000 2.326 146 K HA 0.229 4.549 4.320 -0.000 0.000 0.275 146 K C 0.738 177.109 176.600 -0.381 0.000 1.018 146 K CA -0.370 55.699 56.287 -0.363 0.000 0.962 146 K CB 0.451 32.464 32.500 -0.811 0.000 0.953 146 K HN 0.189 nan 8.250 nan 0.000 0.475 147 T N 2.241 116.572 114.554 -0.372 0.000 2.939 147 T HA -0.046 4.304 4.350 -0.000 0.000 0.312 147 T C 0.308 174.557 174.700 -0.752 0.000 1.064 147 T CA 0.118 61.834 62.100 -0.639 0.000 1.136 147 T CB 0.114 68.802 68.868 -0.300 0.000 1.035 147 T HN 0.905 nan 8.240 nan 0.000 0.538 148 N N 0.076 117.912 118.700 -1.441 0.000 2.976 148 N HA -0.148 4.592 4.740 -0.000 0.000 0.206 148 N C -0.374 174.653 175.510 -0.804 0.000 0.910 148 N CA 1.013 53.393 53.050 -1.117 0.000 1.030 148 N CB -1.575 36.691 38.487 -0.369 0.000 1.019 148 N HN 0.701 nan 8.380 nan 0.000 0.577 149 N N 0.025 118.297 118.700 -0.714 0.000 2.575 149 N HA 0.264 5.004 4.740 -0.000 0.000 0.275 149 N C 0.536 175.890 175.510 -0.259 0.000 1.202 149 N CA -0.185 52.668 53.050 -0.329 0.000 0.945 149 N CB -0.479 37.869 38.487 -0.232 0.000 1.247 149 N HN 0.393 nan 8.380 nan 0.000 0.510 150 W N -0.626 120.589 121.300 -0.142 0.000 2.290 150 W HA -0.347 4.313 4.660 -0.000 0.000 0.311 150 W C 1.867 178.299 176.519 -0.144 0.000 1.238 150 W CA 0.755 57.965 57.345 -0.225 0.000 1.255 150 W CB -0.524 28.792 29.460 -0.240 0.000 1.145 150 W HN 0.315 nan 8.180 nan 0.000 0.506 151 Y N 1.943 122.285 120.300 0.071 0.000 2.114 151 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 151 Y C 2.256 178.151 175.900 -0.008 0.000 1.143 151 Y CA 2.210 60.323 58.100 0.021 0.000 1.135 151 Y CB -0.977 37.486 38.460 0.006 0.000 0.980 151 Y HN -0.162 nan 8.280 nan 0.000 0.499 152 N N 0.630 119.310 118.700 -0.034 0.000 2.149 152 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 152 N C 1.963 177.380 175.510 -0.156 0.000 1.019 152 N CA 1.966 54.948 53.050 -0.113 0.000 0.857 152 N CB -0.518 37.961 38.487 -0.014 0.000 0.997 152 N HN 0.480 nan 8.380 nan 0.000 0.426 153 I N 0.949 121.437 120.570 -0.137 0.000 2.113 153 I HA -0.254 3.916 4.170 -0.000 0.000 0.238 153 I C 2.307 178.300 176.117 -0.207 0.000 1.070 153 I CA 1.254 62.468 61.300 -0.144 0.000 1.332 153 I CB -0.425 37.481 38.000 -0.157 0.000 1.044 153 I HN 0.064 nan 8.210 nan 0.000 0.402 154 A N 0.525 123.218 122.820 -0.211 0.000 1.978 154 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 154 A C 2.309 179.826 177.584 -0.112 0.000 1.170 154 A CA 1.922 53.862 52.037 -0.161 0.000 0.636 154 A CB -0.557 18.413 19.000 -0.050 0.000 0.810 154 A HN 0.292 nan 8.150 nan 0.000 0.448 155 R N -0.056 120.300 120.500 -0.240 0.000 2.073 155 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 155 R C 1.936 178.201 176.300 -0.058 0.000 1.134 155 R CA 1.652 57.620 56.100 -0.220 0.000 0.952 155 R CB -0.764 29.277 30.300 -0.433 0.000 0.850 155 R HN 0.515 nan 8.270 nan 0.000 0.433 156 L N -0.089 121.079 121.223 -0.091 0.000 2.017 156 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 156 L C 2.305 179.146 176.870 -0.048 0.000 1.073 156 L CA 1.242 56.051 54.840 -0.052 0.000 0.745 156 L CB -0.443 41.580 42.059 -0.059 0.000 0.894 156 L HN 0.220 nan 8.230 nan 0.000 0.432 157 L N -1.168 119.962 121.223 -0.156 0.000 2.046 157 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 157 L C 2.657 179.572 176.870 0.076 0.000 1.077 157 L CA 1.228 55.913 54.840 -0.259 0.000 0.747 157 L CB -0.840 40.616 42.059 -1.004 0.000 0.896 157 L HN 0.324 nan 8.230 nan 0.000 0.432 158 H N 0.169 119.358 119.070 0.198 0.000 2.319 158 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 158 H C 2.408 178.008 175.328 0.454 0.000 1.092 158 H CA 2.054 58.397 56.048 0.492 0.000 1.302 158 H CB -0.014 29.951 29.762 0.339 0.000 1.373 158 H HN 0.134 nan 8.280 nan 0.000 0.497 159 S N -0.000 115.830 115.700 0.217 0.000 2.370 159 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 159 S C 2.417 177.194 174.600 0.295 0.000 1.033 159 S CA 1.003 59.336 58.200 0.221 0.000 1.011 159 S CB -0.654 62.657 63.200 0.186 0.000 0.852 159 S HN 0.687 nan 8.310 nan 0.000 0.457 160 A N 1.602 124.527 122.820 0.175 0.000 1.898 160 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 160 A C 2.380 180.082 177.584 0.197 0.000 1.181 160 A CA 1.667 53.787 52.037 0.138 0.000 0.620 160 A CB -1.143 17.904 19.000 0.078 0.000 0.819 160 A HN 0.513 nan 8.150 nan 0.000 0.442 161 A N -1.462 121.499 122.820 0.235 0.000 1.908 161 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 161 A C 1.921 179.495 177.584 -0.016 0.000 1.181 161 A CA 1.522 53.662 52.037 0.173 0.000 0.627 161 A CB -0.874 18.298 19.000 0.288 0.000 0.818 161 A HN 0.743 nan 8.150 nan 0.000 0.445 162 W N -0.286 121.057 121.300 0.072 0.000 2.584 162 W HA 0.166 4.826 4.660 -0.000 0.000 0.264 162 W C 2.398 179.022 176.519 0.176 0.000 1.264 162 W CA 0.713 58.127 57.345 0.115 0.000 1.306 162 W CB -0.419 29.075 29.460 0.056 0.000 1.110 162 W HN 0.369 nan 8.180 nan 0.000 0.606 163 G N -0.055 108.877 108.800 0.220 0.000 2.432 163 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 163 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 163 G C 1.392 176.253 174.900 -0.066 0.000 1.135 163 G CA 1.480 46.465 45.100 -0.192 0.000 0.767 163 G HN 0.148 nan 8.290 nan 0.000 0.550 164 V N 0.549 120.472 119.914 0.015 0.000 2.346 164 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 164 V C 2.696 178.769 176.094 -0.035 0.000 1.037 164 V CA 1.924 64.235 62.300 0.018 0.000 1.029 164 V CB -0.398 31.454 31.823 0.048 0.000 0.663 164 V HN 0.302 nan 8.190 nan 0.000 0.454 165 K N 0.189 120.511 120.400 -0.130 0.000 2.103 165 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 165 K C 1.518 178.103 176.600 -0.026 0.000 1.048 165 K CA 1.656 57.810 56.287 -0.221 0.000 0.930 165 K CB -0.247 31.811 32.500 -0.737 0.000 0.716 165 K HN 0.413 nan 8.250 nan 0.000 0.444 166 D N 0.844 121.316 120.400 0.120 0.000 2.349 166 D HA -0.028 4.612 4.640 -0.000 0.000 0.224 166 D C 0.598 176.958 176.300 0.101 0.000 1.029 166 D CA 0.279 54.394 54.000 0.191 0.000 0.879 166 D CB 0.062 41.073 40.800 0.352 0.000 0.906 166 D HN 0.167 nan 8.370 nan 0.000 0.528 167 S N -0.527 115.202 115.700 0.047 0.000 2.655 167 S HA 0.282 4.752 4.470 -0.000 0.000 0.265 167 S C 1.098 175.725 174.600 0.045 0.000 1.240 167 S CA -0.653 57.569 58.200 0.036 0.000 0.986 167 S CB 1.787 65.005 63.200 0.030 0.000 0.985 167 S HN -0.184 nan 8.310 nan 0.000 0.562 168 R N -0.421 120.106 120.500 0.046 0.000 2.323 168 R HA 0.316 4.656 4.340 -0.000 0.000 0.198 168 R C -0.037 176.289 176.300 0.044 0.000 0.988 168 R CA 0.016 56.143 56.100 0.045 0.000 1.041 168 R CB -0.807 29.519 30.300 0.043 0.000 0.926 168 R HN 0.580 nan 8.270 nan 0.000 0.476 169 L N 1.114 122.364 121.223 0.045 0.000 2.540 169 L HA 0.005 4.344 4.340 -0.000 0.000 0.276 169 L C 0.046 176.931 176.870 0.026 0.000 1.212 169 L CA 0.758 55.621 54.840 0.039 0.000 0.893 169 L CB 0.213 42.291 42.059 0.033 0.000 1.138 169 L HN 0.315 nan 8.230 nan 0.000 0.491 170 N N 4.219 122.933 118.700 0.024 0.000 2.537 170 N HA 0.332 5.072 4.740 -0.000 0.000 0.281 170 N C -2.657 172.864 175.510 0.018 0.000 1.097 170 N CA -1.012 52.050 53.050 0.019 0.000 0.964 170 N CB 2.188 40.688 38.487 0.022 0.000 1.588 170 N HN 0.322 nan 8.380 nan 0.000 0.511 171 P HA 0.159 nan 4.420 nan 0.000 0.272 171 P C -0.978 176.322 177.300 0.001 0.000 1.240 171 P CA -0.265 62.840 63.100 0.007 0.000 0.791 171 P CB 0.910 32.615 31.700 0.008 0.000 0.978 172 K N 1.602 121.998 120.400 -0.007 0.000 2.270 172 K HA 0.279 4.599 4.320 -0.000 0.000 0.276 172 K C -1.769 174.818 176.600 -0.022 0.000 1.023 172 K CA -1.461 54.815 56.287 -0.018 0.000 0.955 172 K CB -0.232 32.246 32.500 -0.036 0.000 0.975 172 K HN 0.463 nan 8.250 nan 0.000 0.471 173 P HA 0.141 nan 4.420 nan 0.000 0.274 173 P C -0.727 176.549 177.300 -0.041 0.000 1.237 173 P CA -0.403 62.670 63.100 -0.045 0.000 0.793 173 P CB 0.766 32.426 31.700 -0.067 0.000 0.977 174 K N 1.666 122.032 120.400 -0.055 0.000 2.368 174 K HA 0.281 4.601 4.320 -0.000 0.000 0.282 174 K C 0.263 176.845 176.600 -0.029 0.000 1.035 174 K CA -0.230 56.032 56.287 -0.041 0.000 0.973 174 K CB 0.108 32.578 32.500 -0.051 0.000 0.957 174 K HN 0.416 nan 8.250 nan 0.000 0.474 175 I N 4.133 124.726 120.570 0.037 0.000 2.371 175 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 175 I C 0.208 176.439 176.117 0.191 0.000 1.028 175 I CA -0.165 61.207 61.300 0.120 0.000 1.345 175 I CB 0.821 38.926 38.000 0.175 0.000 1.407 175 I HN 0.503 nan 8.210 nan 0.000 0.501 176 M N 7.000 126.698 119.600 0.164 0.000 2.465 176 M HA 0.562 5.042 4.480 -0.000 0.000 0.316 176 M C -1.730 174.716 176.300 0.244 0.000 1.121 176 M CA -0.690 54.724 55.300 0.189 0.000 0.934 176 M CB 2.160 34.754 32.600 -0.010 0.000 1.692 176 M HN 0.272 nan 8.290 nan 0.000 0.444 177 V N 3.937 124.023 119.914 0.287 0.000 2.384 177 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 177 V C -0.905 175.294 176.094 0.174 0.000 1.020 177 V CA -0.568 61.842 62.300 0.184 0.000 0.850 177 V CB 1.201 33.117 31.823 0.155 0.000 0.987 177 V HN 0.804 nan 8.190 nan 0.000 0.436 178 H N 5.608 124.649 119.070 -0.047 0.000 2.504 178 H HA 0.739 5.295 4.556 -0.000 0.000 0.322 178 H C -1.347 173.851 175.328 -0.217 0.000 1.055 178 H CA -0.825 55.186 56.048 -0.063 0.000 1.231 178 H CB 1.288 31.050 29.762 0.000 0.000 1.417 178 H HN 0.400 nan 8.280 nan 0.000 0.472 179 L N 4.769 125.945 121.223 -0.078 0.000 2.341 179 L HA 0.301 4.641 4.340 -0.000 0.000 0.267 179 L C 0.223 177.000 176.870 -0.155 0.000 1.009 179 L CA -0.737 53.892 54.840 -0.351 0.000 0.819 179 L CB 1.756 43.563 42.059 -0.419 0.000 1.323 179 L HN 0.834 nan 8.230 nan 0.000 0.425 180 D N 0.343 120.623 120.400 -0.201 0.000 2.506 180 D HA 0.105 4.745 4.640 -0.000 0.000 0.272 180 D C -0.366 175.910 176.300 -0.041 0.000 1.214 180 D CA -0.319 53.655 54.000 -0.044 0.000 1.067 180 D CB 0.412 41.168 40.800 -0.074 0.000 1.117 180 D HN 0.458 nan 8.370 nan 0.000 0.578 181 N N -0.990 117.711 118.700 0.002 0.000 2.705 181 N HA -0.118 4.622 4.740 -0.000 0.000 0.255 181 N C 1.147 176.460 175.510 -0.329 0.000 1.008 181 N CA 0.853 53.740 53.050 -0.272 0.000 0.742 181 N CB -1.572 36.606 38.487 -0.514 0.000 0.906 181 N HN 0.724 nan 8.380 nan 0.000 0.541 182 G N 0.040 108.865 108.800 0.042 0.000 2.501 182 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 182 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 182 G C 1.410 176.402 174.900 0.152 0.000 1.114 182 G CA 0.860 46.035 45.100 0.124 0.000 0.757 182 G HN 0.741 nan 8.290 nan 0.000 0.559 183 W N 0.076 121.562 121.300 0.310 0.000 2.518 183 W HA 0.169 4.829 4.660 -0.000 0.000 0.273 183 W C 0.266 176.943 176.519 0.262 0.000 1.247 183 W CA -0.003 57.512 57.345 0.284 0.000 1.288 183 W CB -0.490 29.220 29.460 0.416 0.000 1.107 183 W HN 0.062 nan 8.180 nan 0.000 0.586 184 N N 2.270 120.638 118.700 -0.553 0.000 2.482 184 N HA -0.075 4.665 4.740 -0.000 0.000 0.242 184 N C 0.884 176.393 175.510 -0.001 0.000 1.100 184 N CA -0.288 52.503 53.050 -0.431 0.000 0.946 184 N CB -0.262 37.614 38.487 -1.018 0.000 1.227 184 N HN 0.306 nan 8.380 nan 0.000 0.508 185 W N 4.735 126.067 121.300 0.054 0.000 2.388 185 W HA -0.148 4.512 4.660 -0.000 0.000 0.294 185 W C 0.230 176.843 176.519 0.157 0.000 1.212 185 W CA 0.767 58.186 57.345 0.124 0.000 1.271 185 W CB 0.278 29.823 29.460 0.141 0.000 1.126 185 W HN 0.458 nan 8.180 nan 0.000 0.535 186 D N 0.419 120.707 120.400 -0.187 0.000 2.149 186 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 186 D C 2.103 178.307 176.300 -0.160 0.000 0.990 186 D CA 2.301 56.135 54.000 -0.277 0.000 0.839 186 D CB -0.656 40.093 40.800 -0.085 0.000 0.948 186 D HN 0.152 nan 8.370 nan 0.000 0.460 187 T N 1.459 115.961 114.554 -0.087 0.000 2.701 187 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 187 T C 1.887 176.706 174.700 0.199 0.000 1.040 187 T CA 0.892 63.041 62.100 0.082 0.000 1.147 187 T CB -0.167 68.677 68.868 -0.040 0.000 0.865 187 T HN 0.061 nan 8.240 nan 0.000 0.426 188 Q N 1.180 121.023 119.800 0.072 0.000 2.152 188 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 188 Q C 2.228 178.338 176.000 0.183 0.000 0.985 188 Q CA 1.320 57.241 55.803 0.196 0.000 0.863 188 Q CB -0.681 28.270 28.738 0.355 0.000 0.904 188 Q HN 0.435 nan 8.270 nan 0.000 0.422 189 N N 0.020 118.552 118.700 -0.280 0.000 2.148 189 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 189 N C 1.372 176.917 175.510 0.058 0.000 1.031 189 N CA 1.309 54.181 53.050 -0.296 0.000 0.848 189 N CB -0.485 37.351 38.487 -1.085 0.000 1.005 189 N HN 0.346 nan 8.380 nan 0.000 0.427 190 W N 0.327 121.534 121.300 -0.155 0.000 2.317 190 W HA -0.186 4.474 4.660 -0.000 0.000 0.318 190 W C 2.074 178.482 176.519 -0.184 0.000 1.227 190 W CA 1.910 59.185 57.345 -0.117 0.000 1.269 190 W CB -1.072 28.360 29.460 -0.046 0.000 1.155 190 W HN 0.276 nan 8.180 nan 0.000 0.484 191 W N -0.033 121.030 121.300 -0.394 0.000 2.329 191 W HA -0.284 4.376 4.660 -0.000 0.000 0.324 191 W C 2.481 178.553 176.519 -0.744 0.000 1.222 191 W CA 2.954 59.826 57.345 -0.789 0.000 1.270 191 W CB -1.353 27.828 29.460 -0.466 0.000 1.167 191 W HN -0.023 nan 8.180 nan 0.000 0.467 192 Y N 0.326 120.584 120.300 -0.070 0.000 2.165 192 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 192 Y C 2.715 178.329 175.900 -0.476 0.000 1.155 192 Y CA 2.223 60.094 58.100 -0.382 0.000 1.164 192 Y CB -1.361 36.562 38.460 -0.896 0.000 0.978 192 Y HN -0.108 nan 8.280 nan 0.000 0.513 193 T N 0.117 114.599 114.554 -0.120 0.000 2.622 193 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 193 T C 1.798 176.274 174.700 -0.373 0.000 1.047 193 T CA 1.650 63.736 62.100 -0.023 0.000 1.159 193 T CB -0.403 68.487 68.868 0.037 0.000 0.863 193 T HN 0.380 nan 8.240 nan 0.000 0.422 194 N N 0.764 118.952 118.700 -0.855 0.000 2.120 194 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 194 N C 1.996 176.914 175.510 -0.987 0.000 1.024 194 N CA 0.944 53.207 53.050 -1.312 0.000 0.852 194 N CB -0.462 36.258 38.487 -2.946 0.000 1.003 194 N HN 0.211 nan 8.380 nan 0.000 0.424 195 V N 1.843 121.174 119.914 -0.972 0.000 2.307 195 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 195 V C 2.318 178.278 176.094 -0.223 0.000 1.045 195 V CA 1.101 63.049 62.300 -0.586 0.000 1.024 195 V CB -0.406 30.854 31.823 -0.938 0.000 0.651 195 V HN 0.230 nan 8.190 nan 0.000 0.449 196 L N 0.902 122.032 121.223 -0.155 0.000 2.465 196 L HA -0.054 4.286 4.340 -0.000 0.000 0.224 196 L C 2.413 179.298 176.870 0.025 0.000 1.145 196 L CA 1.312 56.166 54.840 0.023 0.000 0.834 196 L CB -0.531 41.581 42.059 0.088 0.000 0.944 196 L HN 0.535 nan 8.230 nan 0.000 0.451 197 S N -1.783 113.887 115.700 -0.050 0.000 2.528 197 S HA -0.053 4.417 4.470 -0.000 0.000 0.219 197 S C 1.791 176.389 174.600 -0.003 0.000 0.985 197 S CA -0.108 58.079 58.200 -0.022 0.000 0.914 197 S CB 0.051 63.211 63.200 -0.067 0.000 0.776 197 S HN 0.322 nan 8.310 nan 0.000 0.526 198 Q N 1.404 121.203 119.800 -0.001 0.000 2.050 198 Q HA 0.153 4.493 4.340 -0.000 0.000 0.202 198 Q C 2.010 178.065 176.000 0.092 0.000 0.980 198 Q CA 1.767 57.614 55.803 0.074 0.000 0.840 198 Q CB -0.938 27.849 28.738 0.082 0.000 0.898 198 Q HN 0.760 nan 8.270 nan 0.000 0.424 199 G N -0.838 108.000 108.800 0.062 0.000 2.799 199 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.200 199 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.200 199 G C -1.415 173.493 174.900 0.012 0.000 1.206 199 G CA 0.028 45.157 45.100 0.047 0.000 0.827 199 G HN 0.341 nan 8.290 nan 0.000 0.511 200 P HA 0.068 nan 4.420 nan 0.000 0.215 200 P C 0.533 177.835 177.300 0.004 0.000 1.153 200 P CA 0.790 63.817 63.100 -0.123 0.000 0.853 200 P CB 0.024 31.612 31.700 -0.187 0.000 0.788 201 F N 1.450 121.387 119.950 -0.022 0.000 2.375 201 F HA 0.184 4.711 4.527 -0.000 0.000 0.362 201 F C 0.559 176.451 175.800 0.153 0.000 1.129 201 F CA -1.292 56.779 58.000 0.118 0.000 1.154 201 F CB -0.239 38.787 39.000 0.044 0.000 1.205 201 F HN -0.116 nan 8.300 nan 0.000 0.513 202 E N 5.368 125.561 120.200 -0.011 0.000 2.280 202 E HA 0.125 4.475 4.350 -0.000 0.000 0.264 202 E C 0.956 177.508 176.600 -0.080 0.000 1.064 202 E CA -0.835 55.558 56.400 -0.012 0.000 0.900 202 E CB 1.020 30.776 29.700 0.094 0.000 1.123 202 E HN 0.507 nan 8.360 nan 0.000 0.418 203 M N 0.864 120.478 119.600 0.024 0.000 2.202 203 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 203 M C 1.976 178.229 176.300 -0.078 0.000 1.063 203 M CA 1.556 56.865 55.300 0.016 0.000 1.097 203 M CB -1.155 31.471 32.600 0.045 0.000 1.382 203 M HN 0.474 nan 8.290 nan 0.000 0.413 204 S N -1.187 114.510 115.700 -0.005 0.000 2.603 204 S HA -0.009 4.461 4.470 -0.000 0.000 0.220 204 S C 1.088 175.705 174.600 0.028 0.000 0.967 204 S CA 0.206 58.406 58.200 0.000 0.000 0.920 204 S CB -0.201 63.036 63.200 0.061 0.000 0.773 204 S HN 0.327 nan 8.310 nan 0.000 0.529 205 D N 1.115 121.549 120.400 0.058 0.000 2.323 205 D HA 0.208 4.848 4.640 -0.000 0.000 0.209 205 D C 0.240 176.663 176.300 0.205 0.000 0.973 205 D CA 0.499 54.565 54.000 0.110 0.000 0.874 205 D CB 0.116 40.995 40.800 0.131 0.000 0.930 205 D HN 0.653 nan 8.370 nan 0.000 0.521 206 F N -1.250 118.637 119.950 -0.104 0.000 2.629 206 F HA 0.490 5.017 4.527 -0.000 0.000 0.316 206 F C 0.098 175.904 175.800 0.009 0.000 1.081 206 F CA -1.161 56.857 58.000 0.030 0.000 0.954 206 F CB 1.098 40.218 39.000 0.201 0.000 1.337 206 F HN -0.404 nan 8.300 nan 0.000 0.474 207 D N 0.744 121.151 120.400 0.012 0.000 2.457 207 D HA 0.204 4.844 4.640 -0.000 0.000 0.254 207 D C 0.149 176.413 176.300 -0.060 0.000 1.097 207 D CA 0.848 54.776 54.000 -0.119 0.000 0.870 207 D CB 1.011 41.787 40.800 -0.039 0.000 1.253 207 D HN 0.423 nan 8.370 nan 0.000 0.500 208 M N 0.413 120.080 119.600 0.112 0.000 2.644 208 M HA 0.489 4.969 4.480 -0.000 0.000 0.304 208 M C -0.939 175.537 176.300 0.294 0.000 1.215 208 M CA -0.437 54.941 55.300 0.131 0.000 0.871 208 M CB 3.305 35.932 32.600 0.045 0.000 1.740 208 M HN -0.339 nan 8.290 nan 0.000 0.464 209 M N 1.264 120.997 119.600 0.221 0.000 2.093 209 M HA 0.464 4.944 4.480 -0.000 0.000 0.297 209 M C -0.273 176.147 176.300 0.199 0.000 0.938 209 M CA -0.508 54.959 55.300 0.278 0.000 0.920 209 M CB 1.926 34.650 32.600 0.207 0.000 1.517 209 M HN 0.854 nan 8.290 nan 0.000 0.427 210 G N 2.066 110.976 108.800 0.184 0.000 2.410 210 G HA2 0.767 4.727 3.960 -0.000 0.000 0.330 210 G HA3 0.767 4.727 3.960 -0.000 0.000 0.330 210 G C -0.927 174.090 174.900 0.195 0.000 1.142 210 G CA -0.577 44.590 45.100 0.111 0.000 0.902 210 G HN 0.643 nan 8.290 nan 0.000 0.491 211 V N -1.597 118.416 119.914 0.166 0.000 2.971 211 V HA 0.824 4.944 4.120 -0.000 0.000 0.309 211 V C -0.219 176.022 176.094 0.244 0.000 1.130 211 V CA -0.978 61.469 62.300 0.245 0.000 0.964 211 V CB 1.671 33.620 31.823 0.209 0.000 1.029 211 V HN 0.663 nan 8.190 nan 0.000 0.427 212 S N 3.334 119.231 115.700 0.329 0.000 2.525 212 S HA 0.779 5.249 4.470 -0.000 0.000 0.278 212 S C -0.952 173.821 174.600 0.288 0.000 1.234 212 S CA -0.189 58.168 58.200 0.263 0.000 1.058 212 S CB 0.892 64.311 63.200 0.365 0.000 0.983 212 S HN 0.926 nan 8.310 nan 0.000 0.495 213 F N 4.012 123.912 119.950 -0.084 0.000 2.612 213 F HA 0.568 5.095 4.527 -0.000 0.000 0.332 213 F C -1.810 173.880 175.800 -0.183 0.000 1.167 213 F CA -0.885 57.144 58.000 0.047 0.000 0.970 213 F CB 0.604 39.661 39.000 0.095 0.000 1.234 213 F HN 0.508 nan 8.300 nan 0.000 0.453 214 Y N 6.332 126.432 120.300 -0.333 0.000 2.536 214 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 214 Y C -1.868 173.526 175.900 -0.844 0.000 1.000 214 Y CA -1.703 56.041 58.100 -0.593 0.000 1.051 214 Y CB 1.871 40.040 38.460 -0.484 0.000 1.259 214 Y HN 0.354 nan 8.280 nan 0.000 0.468 215 P HA 0.013 nan 4.420 nan 0.000 0.252 215 P C 0.217 176.862 177.300 -1.092 0.000 1.211 215 P CA 0.650 63.269 63.100 -0.801 0.000 0.824 215 P CB 0.349 31.734 31.700 -0.525 0.000 1.077 216 F N -3.105 116.302 119.950 -0.904 0.000 2.713 216 F HA 0.429 4.956 4.527 -0.000 0.000 0.294 216 F C 0.397 175.839 175.800 -0.597 0.000 1.152 216 F CA -1.465 55.974 58.000 -0.936 0.000 1.385 216 F CB -1.289 37.245 39.000 -0.776 0.000 0.981 216 F HN -0.268 nan 8.300 nan 0.000 0.514 217 Y N 0.196 120.410 120.300 -0.144 0.000 2.563 217 Y HA 0.451 5.001 4.550 -0.000 0.000 0.250 217 Y C 0.477 175.978 175.900 -0.665 0.000 1.126 217 Y CA -0.934 56.969 58.100 -0.327 0.000 1.231 217 Y CB 0.428 38.817 38.460 -0.118 0.000 1.288 217 Y HN 0.199 nan 8.280 nan 0.000 0.537 218 S N -0.751 114.742 115.700 -0.345 0.000 2.744 218 S HA 0.453 4.923 4.470 -0.000 0.000 0.310 218 S C 0.187 174.607 174.600 -0.299 0.000 0.896 218 S CA -0.098 57.912 58.200 -0.317 0.000 0.807 218 S CB -0.100 62.948 63.200 -0.253 0.000 1.007 218 S HN 0.201 nan 8.310 nan 0.000 0.483 219 A N 3.065 125.787 122.820 -0.162 0.000 2.216 219 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 219 A C 1.860 179.302 177.584 -0.238 0.000 1.160 219 A CA 1.668 53.632 52.037 -0.121 0.000 0.725 219 A CB -0.622 18.380 19.000 0.003 0.000 0.784 219 A HN 0.979 nan 8.150 nan 0.000 0.472 220 S N -0.030 115.403 115.700 -0.445 0.000 2.489 220 S HA 0.143 4.613 4.470 -0.000 0.000 0.228 220 S C 1.420 175.431 174.600 -0.981 0.000 0.995 220 S CA 0.511 58.323 58.200 -0.648 0.000 0.934 220 S CB -0.163 62.557 63.200 -0.800 0.000 0.771 220 S HN 0.711 nan 8.310 nan 0.000 0.522 221 A N 3.185 125.333 122.820 -1.120 0.000 3.004 221 A HA 0.287 4.607 4.320 -0.000 0.000 0.252 221 A C 0.949 178.514 177.584 -0.031 0.000 1.802 221 A CA -0.315 51.202 52.037 -0.866 0.000 1.424 221 A CB -1.172 17.331 19.000 -0.829 0.000 1.005 221 A HN 0.418 nan 8.150 nan 0.000 0.631 222 T N -2.130 112.456 114.554 0.054 0.000 2.918 222 T HA 0.379 4.729 4.350 -0.000 0.000 0.302 222 T C 1.240 176.122 174.700 0.303 0.000 1.045 222 T CA -0.587 61.623 62.100 0.183 0.000 1.114 222 T CB 0.610 69.540 68.868 0.105 0.000 0.965 222 T HN 0.264 nan 8.240 nan 0.000 0.540 223 L N 0.714 122.086 121.223 0.249 0.000 2.079 223 L HA -0.093 4.246 4.340 -0.000 0.000 0.210 223 L C 2.428 179.306 176.870 0.013 0.000 1.081 223 L CA 1.346 56.240 54.840 0.090 0.000 0.752 223 L CB -0.595 41.490 42.059 0.043 0.000 0.896 223 L HN 0.680 nan 8.230 nan 0.000 0.433 224 D N -0.400 120.034 120.400 0.058 0.000 2.097 224 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 224 D C 2.436 178.778 176.300 0.070 0.000 0.989 224 D CA 1.365 55.391 54.000 0.044 0.000 0.827 224 D CB -0.050 40.782 40.800 0.053 0.000 0.966 224 D HN 0.111 nan 8.370 nan 0.000 0.456 225 S N 0.272 116.058 115.700 0.143 0.000 2.368 225 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 225 S C 1.834 176.559 174.600 0.208 0.000 1.030 225 S CA 0.493 58.830 58.200 0.229 0.000 0.999 225 S CB -0.285 63.145 63.200 0.383 0.000 0.844 225 S HN 0.199 nan 8.310 nan 0.000 0.459 226 L N 2.244 123.547 121.223 0.133 0.000 2.017 226 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 226 L C 2.264 179.105 176.870 -0.048 0.000 1.073 226 L CA 1.865 56.685 54.840 -0.032 0.000 0.745 226 L CB -0.685 41.045 42.059 -0.548 0.000 0.894 226 L HN 0.136 nan 8.230 nan 0.000 0.432 227 R N -0.220 120.240 120.500 -0.067 0.000 2.096 227 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 227 R C 2.601 178.875 176.300 -0.043 0.000 1.139 227 R CA 2.187 58.251 56.100 -0.060 0.000 0.952 227 R CB -0.502 29.767 30.300 -0.052 0.000 0.854 227 R HN 0.470 nan 8.270 nan 0.000 0.436 228 R N -0.495 119.993 120.500 -0.021 0.000 2.075 228 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 228 R C 2.356 178.588 176.300 -0.113 0.000 1.126 228 R CA 1.774 57.835 56.100 -0.065 0.000 0.963 228 R CB -0.509 29.774 30.300 -0.029 0.000 0.858 228 R HN 0.298 nan 8.270 nan 0.000 0.435 229 S N 0.516 116.230 115.700 0.022 0.000 2.359 229 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 229 S C 1.977 176.627 174.600 0.083 0.000 1.035 229 S CA 1.413 59.695 58.200 0.138 0.000 1.018 229 S CB -0.260 63.127 63.200 0.311 0.000 0.876 229 S HN 0.367 nan 8.310 nan 0.000 0.448 230 L N 1.557 122.814 121.223 0.057 0.000 2.012 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 230 L C 2.569 179.431 176.870 -0.014 0.000 1.073 230 L CA 1.374 56.244 54.840 0.050 0.000 0.748 230 L CB -0.874 41.194 42.059 0.014 0.000 0.891 230 L HN 0.354 nan 8.230 nan 0.000 0.431 231 N N 0.300 118.951 118.700 -0.081 0.000 2.104 231 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 231 N C 1.617 177.005 175.510 -0.204 0.000 1.024 231 N CA 1.354 54.331 53.050 -0.122 0.000 0.853 231 N CB -0.416 37.992 38.487 -0.131 0.000 1.008 231 N HN 0.383 nan 8.380 nan 0.000 0.424 232 N N 1.066 119.536 118.700 -0.384 0.000 2.120 232 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 232 N C 1.895 177.175 175.510 -0.385 0.000 1.024 232 N CA 0.896 53.520 53.050 -0.710 0.000 0.852 232 N CB -0.319 37.065 38.487 -1.838 0.000 1.003 232 N HN 0.330 nan 8.380 nan 0.000 0.424 233 M N 0.054 119.644 119.600 -0.016 0.000 2.067 233 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 233 M C 2.125 178.563 176.300 0.230 0.000 1.069 233 M CA 1.174 56.726 55.300 0.420 0.000 1.117 233 M CB -0.404 32.471 32.600 0.458 0.000 1.334 233 M HN -0.100 nan 8.290 nan 0.000 0.407 234 V N -0.483 119.485 119.914 0.091 0.000 2.255 234 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 234 V C 2.477 178.562 176.094 -0.016 0.000 1.051 234 V CA 2.286 64.611 62.300 0.042 0.000 1.018 234 V CB -0.874 30.952 31.823 0.006 0.000 0.641 234 V HN 0.544 nan 8.190 nan 0.000 0.445 235 S N -0.781 114.873 115.700 -0.077 0.000 2.419 235 S HA -0.232 4.238 4.470 -0.000 0.000 0.233 235 S C 2.097 176.598 174.600 -0.165 0.000 1.016 235 S CA 1.911 60.042 58.200 -0.115 0.000 0.974 235 S CB -0.204 62.911 63.200 -0.142 0.000 0.786 235 S HN 0.547 nan 8.310 nan 0.000 0.492 236 R N -0.484 119.875 120.500 -0.234 0.000 2.090 236 R HA 0.139 4.479 4.340 -0.000 0.000 0.219 236 R C 1.468 177.408 176.300 -0.601 0.000 1.100 236 R CA 1.354 57.146 56.100 -0.513 0.000 0.991 236 R CB -0.317 29.475 30.300 -0.847 0.000 0.893 236 R HN 0.507 nan 8.270 nan 0.000 0.443 237 W N -0.354 120.959 121.300 0.023 0.000 2.870 237 W HA 0.430 5.090 4.660 -0.000 0.000 0.358 237 W C 0.491 176.963 176.519 -0.078 0.000 1.043 237 W CA 0.274 57.608 57.345 -0.018 0.000 1.692 237 W CB 0.201 29.650 29.460 -0.018 0.000 1.100 237 W HN 0.436 nan 8.180 nan 0.000 0.557 238 G N 2.425 111.269 108.800 0.074 0.000 2.258 238 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.274 238 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.274 238 G C 0.338 175.228 174.900 -0.016 0.000 1.021 238 G CA 0.583 45.689 45.100 0.011 0.000 0.798 238 G HN -0.045 nan 8.290 nan 0.000 0.507 239 K N 0.455 120.853 120.400 -0.004 0.000 2.095 239 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 239 K C 0.704 177.303 176.600 -0.001 0.000 0.977 239 K CA -0.642 55.606 56.287 -0.064 0.000 0.900 239 K CB 1.035 33.455 32.500 -0.132 0.000 1.060 239 K HN 0.491 nan 8.250 nan 0.000 0.449 240 E N 0.746 120.948 120.200 0.003 0.000 2.383 240 E HA 0.167 4.517 4.350 -0.000 0.000 0.264 240 E C -0.350 176.293 176.600 0.073 0.000 1.050 240 E CA -0.277 56.149 56.400 0.044 0.000 0.896 240 E CB 0.998 30.738 29.700 0.067 0.000 0.982 240 E HN 0.094 nan 8.360 nan 0.000 0.424 241 V N 0.942 120.906 119.914 0.084 0.000 2.960 241 V HA 0.828 4.948 4.120 -0.000 0.000 0.315 241 V C -0.506 175.658 176.094 0.116 0.000 1.087 241 V CA -0.582 61.779 62.300 0.102 0.000 0.982 241 V CB 1.850 33.729 31.823 0.093 0.000 1.039 241 V HN 0.839 nan 8.190 nan 0.000 0.437 242 A N 1.789 124.685 122.820 0.126 0.000 2.594 242 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 242 A C -1.522 176.160 177.584 0.162 0.000 1.056 242 A CA -0.437 51.695 52.037 0.158 0.000 0.693 242 A CB 1.536 20.665 19.000 0.215 0.000 1.278 242 A HN 0.622 nan 8.150 nan 0.000 0.408 243 V N 3.023 123.047 119.914 0.183 0.000 2.368 243 V HA 0.274 4.394 4.120 -0.000 0.000 0.266 243 V C 1.288 177.554 176.094 0.287 0.000 1.045 243 V CA 0.561 62.974 62.300 0.188 0.000 0.899 243 V CB 1.012 32.933 31.823 0.163 0.000 1.006 243 V HN 1.344 nan 8.190 nan 0.000 0.470 244 V N 1.501 121.532 119.914 0.194 0.000 3.649 244 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 244 V C 0.481 176.685 176.094 0.183 0.000 1.281 244 V CA 0.478 62.906 62.300 0.212 0.000 1.143 244 V CB -0.501 31.294 31.823 -0.046 0.000 0.892 244 V HN 0.851 nan 8.190 nan 0.000 0.441 245 E N -0.346 119.940 120.200 0.144 0.000 2.343 245 E HA 0.593 4.943 4.350 -0.000 0.000 0.286 245 E C -1.109 175.330 176.600 -0.269 0.000 0.915 245 E CA -0.124 56.319 56.400 0.072 0.000 0.784 245 E CB 2.264 32.009 29.700 0.075 0.000 1.251 245 E HN 0.303 nan 8.360 nan 0.000 0.407 246 T N 2.212 116.609 114.554 -0.262 0.000 2.893 246 T HA 0.457 4.806 4.350 -0.000 0.000 0.337 246 T C -1.902 172.593 174.700 -0.340 0.000 1.587 246 T CA -0.528 61.307 62.100 -0.442 0.000 1.066 246 T CB 1.303 70.176 68.868 0.008 0.000 1.414 246 T HN 0.537 nan 8.240 nan 0.000 0.488 247 N N 0.778 119.406 118.700 -0.121 0.000 2.610 247 N HA 0.608 5.348 4.740 -0.000 0.000 0.264 247 N C -2.110 173.570 175.510 0.284 0.000 1.348 247 N CA -0.991 52.024 53.050 -0.059 0.000 0.819 247 N CB 2.130 40.859 38.487 0.403 0.000 1.521 247 N HN 0.531 nan 8.380 nan 0.000 0.497 248 W N 2.988 124.491 121.300 0.338 0.000 3.211 248 W HA 0.362 5.022 4.660 -0.000 0.000 0.335 248 W C -3.234 173.494 176.519 0.350 0.000 1.113 248 W CA -1.272 56.187 57.345 0.191 0.000 1.235 248 W CB 1.977 31.514 29.460 0.128 0.000 1.365 248 W HN 0.348 nan 8.180 nan 0.000 0.476 249 P HA 0.129 nan 4.420 nan 0.000 0.281 249 P C 0.497 177.759 177.300 -0.064 0.000 1.249 249 P CA 0.243 63.230 63.100 -0.189 0.000 0.810 249 P CB 1.941 33.383 31.700 -0.430 0.000 1.008 250 T N -2.493 112.097 114.554 0.060 0.000 3.040 250 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 250 T C 0.471 175.222 174.700 0.085 0.000 1.058 250 T CA -0.076 62.121 62.100 0.162 0.000 0.988 250 T CB -0.201 68.761 68.868 0.156 0.000 0.993 250 T HN 0.420 nan 8.240 nan 0.000 0.519 251 S N -0.597 115.047 115.700 -0.093 0.000 2.626 251 S HA 0.518 4.988 4.470 -0.000 0.000 0.275 251 S C -1.442 172.911 174.600 -0.411 0.000 1.175 251 S CA -0.727 57.373 58.200 -0.166 0.000 0.982 251 S CB 1.290 64.448 63.200 -0.070 0.000 1.093 251 S HN 0.355 nan 8.310 nan 0.000 0.472 252 c N 8.044 126.276 118.600 -0.614 0.000 3.432 252 c HA 0.499 5.069 4.570 -0.000 0.000 0.242 252 c C -1.811 171.993 174.090 -0.477 0.000 1.152 252 c CA -1.059 54.860 56.329 -0.684 0.000 1.242 252 c CB -0.331 41.436 42.510 -1.239 0.000 1.802 252 c HN 0.795 nan 8.230 nan 0.000 0.577 253 P HA -0.043 nan 4.420 nan 0.000 0.217 253 P C -0.336 176.488 177.300 -0.793 0.000 1.150 253 P CA 1.465 64.229 63.100 -0.561 0.000 0.832 253 P CB 0.041 31.390 31.700 -0.586 0.000 0.787 254 Y N -0.608 119.615 120.300 -0.129 0.000 2.658 254 Y HA 0.319 4.869 4.550 -0.000 0.000 0.362 254 Y C -2.204 173.632 175.900 -0.106 0.000 1.017 254 Y CA -3.105 54.934 58.100 -0.102 0.000 1.134 254 Y CB -0.046 38.357 38.460 -0.094 0.000 1.144 254 Y HN -0.004 nan 8.280 nan 0.000 0.655 255 P HA 0.094 nan 4.420 nan 0.000 0.271 255 P C 0.588 177.907 177.300 0.031 0.000 1.216 255 P CA -0.153 62.984 63.100 0.062 0.000 0.776 255 P CB 1.730 33.537 31.700 0.179 0.000 0.881 256 R N 1.973 122.453 120.500 -0.034 0.000 2.153 256 R HA 0.000 4.340 4.340 -0.000 0.000 0.218 256 R C -0.010 176.015 176.300 -0.459 0.000 1.072 256 R CA 0.950 56.877 56.100 -0.288 0.000 0.990 256 R CB 0.062 30.102 30.300 -0.432 0.000 0.889 256 R HN 0.502 nan 8.270 nan 0.000 0.452 257 Y N -0.332 120.034 120.300 0.109 0.000 2.570 257 Y HA 0.264 4.814 4.550 -0.000 0.000 0.345 257 Y C -0.423 175.587 175.900 0.183 0.000 1.014 257 Y CA -1.151 57.016 58.100 0.111 0.000 1.063 257 Y CB 1.269 39.775 38.460 0.076 0.000 1.272 257 Y HN -0.081 nan 8.280 nan 0.000 0.477 258 Q N 1.252 121.244 119.800 0.321 0.000 2.337 258 Q HA 0.237 4.577 4.340 -0.000 0.000 0.270 258 Q C -1.248 174.967 176.000 0.358 0.000 1.002 258 Q CA -0.240 55.744 55.803 0.303 0.000 0.888 258 Q CB 0.459 29.313 28.738 0.193 0.000 1.222 258 Q HN 0.541 nan 8.270 nan 0.000 0.400 259 F N 4.384 124.400 119.950 0.111 0.000 2.406 259 F HA 0.293 4.820 4.527 -0.000 0.000 0.327 259 F C -1.713 174.134 175.800 0.079 0.000 1.153 259 F CA -2.097 55.965 58.000 0.104 0.000 1.218 259 F CB 0.093 39.189 39.000 0.161 0.000 1.215 259 F HN 0.548 nan 8.300 nan 0.000 0.570 260 P HA 0.036 nan 4.420 nan 0.000 0.266 260 P C -0.185 177.216 177.300 0.168 0.000 1.195 260 P CA 0.404 63.567 63.100 0.106 0.000 0.768 260 P CB 0.624 32.363 31.700 0.065 0.000 0.838 261 A N 3.662 126.550 122.820 0.114 0.000 1.978 261 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 261 A C 1.556 179.204 177.584 0.107 0.000 1.170 261 A CA 2.146 54.246 52.037 0.105 0.000 0.636 261 A CB -1.255 17.789 19.000 0.073 0.000 0.810 261 A HN 0.652 nan 8.150 nan 0.000 0.448 262 D N -0.355 120.113 120.400 0.113 0.000 2.348 262 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 262 D C 1.149 177.524 176.300 0.124 0.000 0.970 262 D CA 1.334 55.396 54.000 0.103 0.000 0.889 262 D CB -0.500 40.359 40.800 0.099 0.000 0.912 262 D HN 0.629 nan 8.370 nan 0.000 0.524 263 V N -3.705 116.326 119.914 0.194 0.000 3.346 263 V HA 0.353 4.473 4.120 -0.000 0.000 0.309 263 V C 1.490 177.744 176.094 0.267 0.000 1.457 263 V CA -0.575 61.863 62.300 0.231 0.000 1.069 263 V CB -0.361 31.687 31.823 0.374 0.000 0.944 263 V HN -0.125 nan 8.190 nan 0.000 0.449 264 R N 2.317 122.936 120.500 0.198 0.000 2.357 264 R HA -0.001 4.339 4.340 -0.000 0.000 0.202 264 R C 1.521 177.836 176.300 0.025 0.000 1.047 264 R CA 1.630 57.802 56.100 0.119 0.000 1.034 264 R CB -0.318 30.041 30.300 0.098 0.000 0.875 264 R HN 0.958 nan 8.270 nan 0.000 0.473 265 N N -1.375 117.345 118.700 0.034 0.000 2.322 265 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 265 N C -0.077 175.417 175.510 -0.026 0.000 1.088 265 N CA -0.225 52.820 53.050 -0.010 0.000 0.885 265 N CB 0.412 38.899 38.487 -0.001 0.000 1.013 265 N HN -0.184 nan 8.380 nan 0.000 0.472 266 V N 3.389 123.307 119.914 0.007 0.000 2.470 266 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 266 V C -1.747 174.378 176.094 0.052 0.000 1.040 266 V CA -1.441 60.855 62.300 -0.006 0.000 1.008 266 V CB 0.529 32.242 31.823 -0.184 0.000 0.990 266 V HN 0.240 nan 8.190 nan 0.000 0.477 267 P HA 0.225 nan 4.420 nan 0.000 0.274 267 P C -0.910 176.491 177.300 0.168 0.000 1.231 267 P CA -0.429 62.638 63.100 -0.056 0.000 0.790 267 P CB 0.639 32.340 31.700 0.000 0.000 0.951 268 F N 1.469 121.530 119.950 0.186 0.000 2.462 268 F HA 0.346 4.873 4.527 -0.000 0.000 0.354 268 F C 1.215 177.095 175.800 0.132 0.000 1.192 268 F CA 0.231 58.303 58.000 0.120 0.000 1.173 268 F CB -0.609 38.338 39.000 -0.088 0.000 1.402 268 F HN 0.343 nan 8.300 nan 0.000 0.595 269 S N 0.281 116.211 115.700 0.383 0.000 2.643 269 S HA 0.641 5.111 4.470 -0.000 0.000 0.266 269 S C 0.443 175.189 174.600 0.242 0.000 1.130 269 S CA -0.494 57.852 58.200 0.242 0.000 0.817 269 S CB 0.892 64.187 63.200 0.159 0.000 1.107 269 S HN 0.453 nan 8.310 nan 0.000 0.471 270 A N 1.062 123.975 122.820 0.156 0.000 1.948 270 A HA 0.182 4.501 4.320 -0.000 0.000 0.220 270 A C 2.340 179.984 177.584 0.101 0.000 1.177 270 A CA 2.606 54.713 52.037 0.117 0.000 0.636 270 A CB -1.693 17.344 19.000 0.062 0.000 0.815 270 A HN 1.746 nan 8.150 nan 0.000 0.449 271 A N -0.616 122.257 122.820 0.088 0.000 1.877 271 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 271 A C 2.444 180.058 177.584 0.051 0.000 1.186 271 A CA 1.941 54.009 52.037 0.052 0.000 0.620 271 A CB -1.409 17.615 19.000 0.040 0.000 0.822 271 A HN 0.780 nan 8.150 nan 0.000 0.443 272 G N -0.974 107.898 108.800 0.119 0.000 2.422 272 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 272 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 272 G C 1.599 176.451 174.900 -0.079 0.000 1.146 272 G CA 0.961 46.108 45.100 0.080 0.000 0.769 272 G HN 0.644 nan 8.290 nan 0.000 0.547 273 Q N -0.177 119.753 119.800 0.217 0.000 2.050 273 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 273 Q C 2.877 178.922 176.000 0.074 0.000 0.980 273 Q CA 1.742 57.702 55.803 0.261 0.000 0.840 273 Q CB -0.388 28.543 28.738 0.321 0.000 0.898 273 Q HN 0.426 nan 8.270 nan 0.000 0.424 274 T N 1.081 115.642 114.554 0.012 0.000 2.652 274 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 274 T C 1.790 176.446 174.700 -0.072 0.000 1.039 274 T CA 1.605 63.676 62.100 -0.050 0.000 1.153 274 T CB -0.313 68.529 68.868 -0.044 0.000 0.863 274 T HN 0.327 nan 8.240 nan 0.000 0.428 275 Q N -0.615 119.134 119.800 -0.085 0.000 2.045 275 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 275 Q C 2.178 178.089 176.000 -0.148 0.000 0.991 275 Q CA 1.815 57.549 55.803 -0.116 0.000 0.851 275 Q CB -0.283 28.378 28.738 -0.129 0.000 0.911 275 Q HN 0.675 nan 8.270 nan 0.000 0.418 276 Y N 0.565 120.641 120.300 -0.373 0.000 2.163 276 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 276 Y C 1.898 177.728 175.900 -0.118 0.000 1.136 276 Y CA 1.791 59.664 58.100 -0.378 0.000 1.147 276 Y CB -0.181 37.831 38.460 -0.747 0.000 0.987 276 Y HN 0.118 nan 8.280 nan 0.000 0.509 277 I N 0.149 120.740 120.570 0.035 0.000 2.264 277 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 277 I C 2.470 178.512 176.117 -0.124 0.000 1.111 277 I CA 1.837 63.140 61.300 0.004 0.000 1.382 277 I CB -0.425 37.588 38.000 0.021 0.000 1.060 277 I HN 0.342 nan 8.210 nan 0.000 0.418 278 Q N 0.552 120.270 119.800 -0.136 0.000 2.123 278 Q HA -0.143 4.197 4.340 -0.000 0.000 0.199 278 Q C 2.290 178.206 176.000 -0.141 0.000 0.966 278 Q CA 1.726 57.452 55.803 -0.129 0.000 0.845 278 Q CB 0.140 28.813 28.738 -0.108 0.000 0.907 278 Q HN 0.367 nan 8.270 nan 0.000 0.439 279 S N -0.432 115.159 115.700 -0.182 0.000 2.368 279 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 279 S C 1.906 176.385 174.600 -0.202 0.000 1.030 279 S CA 1.321 59.411 58.200 -0.183 0.000 0.999 279 S CB -0.241 62.835 63.200 -0.207 0.000 0.844 279 S HN 0.258 nan 8.310 nan 0.000 0.459 280 V N 2.032 121.777 119.914 -0.282 0.000 2.407 280 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 280 V C 2.621 178.629 176.094 -0.143 0.000 1.055 280 V CA 1.599 63.758 62.300 -0.234 0.000 1.049 280 V CB -1.233 30.456 31.823 -0.224 0.000 0.662 280 V HN 0.536 nan 8.190 nan 0.000 0.455 281 A N 0.572 123.324 122.820 -0.113 0.000 1.902 281 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 281 A C 2.090 179.629 177.584 -0.075 0.000 1.181 281 A CA 1.892 53.886 52.037 -0.073 0.000 0.623 281 A CB -0.639 18.320 19.000 -0.069 0.000 0.818 281 A HN 0.592 nan 8.150 nan 0.000 0.443 282 N N 0.315 118.962 118.700 -0.088 0.000 2.104 282 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 282 N C 1.754 177.217 175.510 -0.078 0.000 1.024 282 N CA 1.617 54.622 53.050 -0.076 0.000 0.853 282 N CB -0.643 37.798 38.487 -0.077 0.000 1.008 282 N HN 0.275 nan 8.380 nan 0.000 0.424 283 V N 1.196 121.049 119.914 -0.102 0.000 2.261 283 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 283 V C 2.522 178.563 176.094 -0.088 0.000 1.047 283 V CA 1.264 63.499 62.300 -0.108 0.000 1.015 283 V CB -0.543 31.179 31.823 -0.168 0.000 0.642 283 V HN 0.052 nan 8.190 nan 0.000 0.446 284 V N -0.129 119.735 119.914 -0.083 0.000 2.287 284 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 284 V C 2.550 178.624 176.094 -0.034 0.000 1.053 284 V CA 2.437 64.709 62.300 -0.046 0.000 1.027 284 V CB -0.892 30.919 31.823 -0.020 0.000 0.646 284 V HN 0.557 nan 8.190 nan 0.000 0.447 285 S N 0.809 116.485 115.700 -0.039 0.000 2.370 285 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 285 S C 2.247 176.823 174.600 -0.039 0.000 1.033 285 S CA 1.703 59.881 58.200 -0.037 0.000 1.011 285 S CB -0.498 62.678 63.200 -0.041 0.000 0.852 285 S HN 0.838 nan 8.310 nan 0.000 0.457 286 S N 1.212 116.885 115.700 -0.045 0.000 2.400 286 S HA -0.065 4.405 4.470 -0.000 0.000 0.232 286 S C 0.797 175.372 174.600 -0.041 0.000 1.025 286 S CA 0.524 58.698 58.200 -0.044 0.000 0.993 286 S CB -0.714 62.457 63.200 -0.049 0.000 0.808 286 S HN 0.211 nan 8.310 nan 0.000 0.478 287 V N 3.812 123.702 119.914 -0.039 0.000 2.555 287 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 287 V C 0.819 176.896 176.094 -0.028 0.000 1.044 287 V CA -0.227 62.052 62.300 -0.035 0.000 1.026 287 V CB 0.716 32.523 31.823 -0.028 0.000 0.981 287 V HN 0.661 nan 8.190 nan 0.000 0.480 288 S N 4.532 120.214 115.700 -0.030 0.000 2.549 288 S HA 0.243 4.713 4.470 -0.000 0.000 0.286 288 S C 0.531 175.120 174.600 -0.017 0.000 1.314 288 S CA -0.198 57.986 58.200 -0.027 0.000 1.062 288 S CB 0.230 63.412 63.200 -0.030 0.000 0.865 288 S HN 0.827 nan 8.310 nan 0.000 0.498 289 K N 0.270 120.662 120.400 -0.014 0.000 3.547 289 K HA -0.124 4.196 4.320 -0.000 0.000 0.309 289 K C 0.572 177.182 176.600 0.017 0.000 1.324 289 K CA 0.954 57.241 56.287 0.000 0.000 0.988 289 K CB -2.000 30.502 32.500 0.003 0.000 1.261 289 K HN 0.981 nan 8.250 nan 0.000 0.444 290 G N 1.201 110.005 108.800 0.006 0.000 2.372 290 G HA2 0.379 4.339 3.960 -0.000 0.000 0.286 290 G HA3 0.379 4.339 3.960 -0.000 0.000 0.286 290 G C 0.824 175.737 174.900 0.021 0.000 1.153 290 G CA 0.060 45.171 45.100 0.018 0.000 0.985 290 G HN 0.279 nan 8.290 nan 0.000 0.429 291 V N 0.468 120.421 119.914 0.066 0.000 3.548 291 V HA 0.674 4.794 4.120 -0.000 0.000 0.279 291 V C 0.785 176.965 176.094 0.143 0.000 1.446 291 V CA 0.552 62.889 62.300 0.062 0.000 1.023 291 V CB 0.158 32.025 31.823 0.074 0.000 0.820 291 V HN 0.849 nan 8.190 nan 0.000 0.438 292 G N -0.037 108.884 108.800 0.201 0.000 2.692 292 G HA2 0.704 4.664 3.960 -0.000 0.000 0.291 292 G HA3 0.704 4.664 3.960 -0.000 0.000 0.291 292 G C -2.137 172.859 174.900 0.160 0.000 1.423 292 G CA -0.680 44.560 45.100 0.234 0.000 0.843 292 G HN 0.432 nan 8.290 nan 0.000 0.486 293 L N 0.135 121.371 121.223 0.022 0.000 2.505 293 L HA 0.755 5.095 4.340 -0.000 0.000 0.266 293 L C -1.872 174.962 176.870 -0.059 0.000 0.954 293 L CA -0.822 54.069 54.840 0.085 0.000 0.852 293 L CB 1.595 43.702 42.059 0.080 0.000 1.282 293 L HN 0.455 nan 8.230 nan 0.000 0.403 294 F N 3.960 124.080 119.950 0.282 0.000 2.507 294 F HA 0.361 4.888 4.527 -0.000 0.000 0.328 294 F C -0.584 175.444 175.800 0.381 0.000 1.136 294 F CA -0.503 57.694 58.000 0.329 0.000 0.930 294 F CB 1.571 40.734 39.000 0.272 0.000 1.166 294 F HN 0.312 nan 8.300 nan 0.000 0.436 295 Y N 2.615 123.231 120.300 0.526 0.000 2.335 295 Y HA 0.216 4.766 4.550 -0.000 0.000 0.331 295 Y C -0.686 175.536 175.900 0.536 0.000 1.094 295 Y CA -0.858 57.549 58.100 0.511 0.000 1.253 295 Y CB 0.703 39.485 38.460 0.538 0.000 1.203 295 Y HN 0.678 nan 8.280 nan 0.000 0.508 296 W N 7.504 128.920 121.300 0.193 0.000 2.331 296 W HA 0.284 4.944 4.660 -0.000 0.000 0.306 296 W C -0.290 176.501 176.519 0.452 0.000 1.162 296 W CA -0.709 56.833 57.345 0.329 0.000 1.232 296 W CB 0.316 29.976 29.460 0.332 0.000 1.235 296 W HN 0.649 nan 8.180 nan 0.000 0.479 297 E N 5.306 125.372 120.200 -0.224 0.000 2.210 297 E HA -0.234 4.116 4.350 -0.000 0.000 0.201 297 E C -1.603 175.132 176.600 0.224 0.000 1.339 297 E CA 0.814 57.102 56.400 -0.187 0.000 0.699 297 E CB -0.861 28.477 29.700 -0.603 0.000 1.126 297 E HN 0.495 nan 8.360 nan 0.000 0.355 298 P HA -0.092 nan 4.420 nan 0.000 0.223 298 P C 0.750 178.272 177.300 0.371 0.000 1.151 298 P CA 1.474 64.843 63.100 0.449 0.000 0.787 298 P CB 0.355 32.279 31.700 0.373 0.000 0.788 299 A N -2.154 120.734 122.820 0.113 0.000 2.503 299 A HA 0.144 4.464 4.320 -0.000 0.000 0.263 299 A C 0.512 178.142 177.584 0.077 0.000 1.258 299 A CA -0.526 51.383 52.037 -0.214 0.000 0.936 299 A CB -0.916 17.495 19.000 -0.982 0.000 1.070 299 A HN 0.101 nan 8.150 nan 0.000 0.522 300 W N 2.752 124.038 121.300 -0.023 0.000 1.438 300 W HA 0.205 4.865 4.660 -0.000 0.000 0.455 300 W C 1.237 177.778 176.519 0.037 0.000 0.656 300 W CA -1.237 56.106 57.345 -0.002 0.000 2.049 300 W CB -0.652 28.783 29.460 -0.042 0.000 1.683 300 W HN 0.553 nan 8.180 nan 0.000 0.228 301 I N -1.179 119.554 120.570 0.272 0.000 2.315 301 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 301 I C 1.234 177.440 176.117 0.149 0.000 1.125 301 I CA 1.682 63.069 61.300 0.146 0.000 1.392 301 I CB -0.640 37.383 38.000 0.039 0.000 1.065 301 I HN 0.154 nan 8.210 nan 0.000 0.424 302 H N 0.712 119.899 119.070 0.196 0.000 2.547 302 H HA 0.115 4.670 4.556 -0.000 0.000 0.274 302 H C 0.239 175.510 175.328 -0.095 0.000 1.024 302 H CA 0.087 56.193 56.048 0.096 0.000 1.155 302 H CB 0.036 29.908 29.762 0.182 0.000 1.344 302 H HN 0.425 nan 8.280 nan 0.000 0.598 303 N N -0.324 118.259 118.700 -0.196 0.000 2.527 303 N HA 0.115 4.855 4.740 -0.000 0.000 0.279 303 N C 0.965 176.270 175.510 -0.343 0.000 1.571 303 N CA 0.433 53.165 53.050 -0.530 0.000 0.858 303 N CB -0.038 37.541 38.487 -1.513 0.000 1.422 303 N HN 0.158 nan 8.380 nan 0.000 0.491 304 A N 1.162 123.913 122.820 -0.116 0.000 1.929 304 A HA -0.322 3.998 4.320 -0.000 0.000 0.221 304 A C 1.986 179.540 177.584 -0.051 0.000 1.211 304 A CA 2.207 54.230 52.037 -0.024 0.000 0.657 304 A CB -0.795 18.214 19.000 0.015 0.000 0.827 304 A HN 0.731 nan 8.150 nan 0.000 0.462 305 N N 0.036 118.666 118.700 -0.117 0.000 2.453 305 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 305 N C 0.614 176.034 175.510 -0.149 0.000 1.041 305 N CA 1.272 54.228 53.050 -0.157 0.000 0.900 305 N CB -0.671 37.707 38.487 -0.182 0.000 0.961 305 N HN 0.637 nan 8.380 nan 0.000 0.443 306 L N -0.350 120.795 121.223 -0.129 0.000 3.737 306 L HA -0.245 4.095 4.340 -0.000 0.000 0.418 306 L C 1.051 177.944 176.870 0.037 0.000 1.216 306 L CA 0.431 55.274 54.840 0.005 0.000 0.915 306 L CB -2.045 40.173 42.059 0.264 0.000 1.834 306 L HN 0.526 nan 8.230 nan 0.000 0.943 307 G N -1.054 107.667 108.800 -0.132 0.000 2.162 307 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 307 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 307 G C 0.383 175.206 174.900 -0.128 0.000 0.976 307 G CA 0.833 45.846 45.100 -0.144 0.000 0.655 307 G HN 1.032 nan 8.290 nan 0.000 0.533 308 S N -0.970 114.576 115.700 -0.256 0.000 2.758 308 S HA 0.743 5.213 4.470 -0.000 0.000 0.292 308 S C 1.551 175.919 174.600 -0.387 0.000 1.131 308 S CA 0.745 58.666 58.200 -0.466 0.000 0.997 308 S CB 1.609 63.985 63.200 -1.373 0.000 1.111 308 S HN 1.361 nan 8.310 nan 0.000 0.552 309 S N -1.194 114.263 115.700 -0.405 0.000 2.603 309 S HA 0.145 4.615 4.470 -0.000 0.000 0.220 309 S C 0.634 175.073 174.600 -0.267 0.000 0.967 309 S CA -0.416 57.643 58.200 -0.236 0.000 0.920 309 S CB -1.106 62.019 63.200 -0.124 0.000 0.773 309 S HN 0.627 nan 8.310 nan 0.000 0.529 310 c N 1.680 120.007 118.600 -0.455 0.000 2.459 310 c HA 0.777 5.346 4.570 -0.000 0.000 0.374 310 c C 2.095 176.020 174.090 -0.275 0.000 1.241 310 c CA -0.084 56.016 56.329 -0.382 0.000 2.352 310 c CB 0.691 42.907 42.510 -0.490 0.000 2.490 310 c HN 0.626 nan 8.230 nan 0.000 0.583 311 A N 1.008 123.708 122.820 -0.201 0.000 1.929 311 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 311 A C 0.608 178.132 177.584 -0.099 0.000 1.176 311 A CA 1.642 53.605 52.037 -0.122 0.000 0.628 311 A CB -0.063 18.894 19.000 -0.073 0.000 0.816 311 A HN 0.861 nan 8.150 nan 0.000 0.444 312 D N -1.385 118.955 120.400 -0.100 0.000 2.616 312 D HA 0.260 4.900 4.640 -0.000 0.000 0.238 312 D C -1.009 175.307 176.300 0.026 0.000 1.354 312 D CA -0.460 53.529 54.000 -0.018 0.000 0.970 312 D CB 0.685 41.495 40.800 0.017 0.000 1.369 312 D HN 0.025 nan 8.370 nan 0.000 0.585 313 N N 1.476 120.241 118.700 0.108 0.000 2.187 313 N HA 0.041 4.781 4.740 -0.000 0.000 0.212 313 N C 0.261 176.011 175.510 0.400 0.000 1.152 313 N CA 0.036 53.243 53.050 0.263 0.000 0.872 313 N CB 1.002 39.680 38.487 0.317 0.000 1.025 313 N HN 0.526 nan 8.380 nan 0.000 0.514 314 T N -1.553 113.182 114.554 0.302 0.000 2.868 314 T HA 0.313 4.663 4.350 -0.000 0.000 0.292 314 T C 1.028 175.908 174.700 0.300 0.000 1.028 314 T CA -0.295 62.013 62.100 0.346 0.000 1.059 314 T CB 1.098 70.151 68.868 0.309 0.000 0.991 314 T HN -0.052 nan 8.240 nan 0.000 0.531 315 M N 1.309 121.098 119.600 0.315 0.000 2.655 315 M HA 0.373 4.853 4.480 -0.000 0.000 0.311 315 M C -1.218 175.112 176.300 0.050 0.000 1.229 315 M CA -0.180 55.196 55.300 0.126 0.000 0.972 315 M CB -0.185 32.394 32.600 -0.035 0.000 1.366 315 M HN 0.493 nan 8.290 nan 0.000 0.500 316 F N -1.237 118.786 119.950 0.121 0.000 2.620 316 F HA 0.434 4.961 4.527 -0.000 0.000 0.320 316 F C 0.735 176.609 175.800 0.123 0.000 1.069 316 F CA -0.788 57.295 58.000 0.138 0.000 0.953 316 F CB 1.573 40.696 39.000 0.205 0.000 1.322 316 F HN -0.318 nan 8.300 nan 0.000 0.479 317 T N 2.434 117.167 114.554 0.299 0.000 2.868 317 T HA 0.154 4.504 4.350 -0.000 0.000 0.292 317 T C -1.836 172.982 174.700 0.195 0.000 1.028 317 T CA -0.908 61.307 62.100 0.193 0.000 1.059 317 T CB 1.179 70.135 68.868 0.146 0.000 0.991 317 T HN 0.269 nan 8.240 nan 0.000 0.531 318 P HA -0.043 nan 4.420 nan 0.000 0.225 318 P C 1.164 178.514 177.300 0.083 0.000 1.148 318 P CA 0.635 63.802 63.100 0.111 0.000 0.779 318 P CB 0.152 31.908 31.700 0.092 0.000 0.780 319 S N -2.496 113.255 115.700 0.085 0.000 2.535 319 S HA 0.334 4.804 4.470 -0.000 0.000 0.214 319 S C 1.521 176.138 174.600 0.029 0.000 0.980 319 S CA 0.481 58.710 58.200 0.048 0.000 0.907 319 S CB -0.600 62.633 63.200 0.054 0.000 0.790 319 S HN 0.226 nan 8.310 nan 0.000 0.510 320 G N 0.788 109.658 108.800 0.117 0.000 2.163 320 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 320 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 320 G C -0.223 174.977 174.900 0.500 0.000 0.991 320 G CA 0.032 45.243 45.100 0.186 0.000 0.653 320 G HN 0.749 nan 8.290 nan 0.000 0.518 321 Q N 0.798 120.816 119.800 0.364 0.000 2.279 321 Q HA 0.693 5.033 4.340 -0.000 0.000 0.256 321 Q C 0.744 176.826 176.000 0.135 0.000 0.937 321 Q CA 0.059 56.029 55.803 0.278 0.000 0.933 321 Q CB 0.911 29.731 28.738 0.137 0.000 1.189 321 Q HN 1.026 nan 8.270 nan 0.000 0.417 322 A N 4.085 126.850 122.820 -0.091 0.000 2.540 322 A HA 0.129 4.449 4.320 -0.000 0.000 0.239 322 A C -0.551 176.818 177.584 -0.360 0.000 1.061 322 A CA -0.226 51.371 52.037 -0.733 0.000 0.758 322 A CB 0.135 18.823 19.000 -0.519 0.000 0.991 322 A HN 0.710 nan 8.150 nan 0.000 0.502 323 L N 2.303 123.289 121.223 -0.396 0.000 2.421 323 L HA 0.258 4.598 4.340 -0.000 0.000 0.263 323 L C 2.023 178.814 176.870 -0.133 0.000 1.122 323 L CA 1.289 56.028 54.840 -0.167 0.000 0.804 323 L CB 1.212 43.208 42.059 -0.105 0.000 1.150 323 L HN 0.972 nan 8.230 nan 0.000 0.457 324 S N -0.382 115.282 115.700 -0.061 0.000 2.370 324 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 324 S C 1.843 176.417 174.600 -0.044 0.000 1.033 324 S CA 1.313 59.490 58.200 -0.037 0.000 1.011 324 S CB -0.834 62.359 63.200 -0.011 0.000 0.852 324 S HN 0.774 nan 8.310 nan 0.000 0.457 325 S N 2.166 117.837 115.700 -0.048 0.000 2.440 325 S HA 0.002 4.472 4.470 -0.000 0.000 0.240 325 S C 1.748 176.285 174.600 -0.106 0.000 1.014 325 S CA 0.975 59.139 58.200 -0.061 0.000 0.980 325 S CB -0.924 62.258 63.200 -0.030 0.000 0.775 325 S HN 0.525 nan 8.310 nan 0.000 0.499 326 L N 2.210 123.371 121.223 -0.103 0.000 2.191 326 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 326 L C 2.352 179.234 176.870 0.020 0.000 1.103 326 L CA 1.643 56.456 54.840 -0.046 0.000 0.769 326 L CB -0.641 41.351 42.059 -0.112 0.000 0.908 326 L HN 0.644 nan 8.230 nan 0.000 0.438 327 S N -1.903 113.785 115.700 -0.020 0.000 2.720 327 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 327 S C 1.583 176.170 174.600 -0.022 0.000 0.958 327 S CA 0.463 58.666 58.200 0.005 0.000 0.943 327 S CB -0.055 63.217 63.200 0.119 0.000 0.779 327 S HN 0.276 nan 8.310 nan 0.000 0.526 328 V N 0.622 120.453 119.914 -0.139 0.000 2.913 328 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 328 V C 1.411 177.355 176.094 -0.249 0.000 1.098 328 V CA 1.271 63.448 62.300 -0.206 0.000 1.121 328 V CB -1.013 30.622 31.823 -0.313 0.000 0.714 328 V HN 0.576 nan 8.190 nan 0.000 0.487 329 F N -0.257 119.621 119.950 -0.120 0.000 2.546 329 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 329 F C 2.286 178.005 175.800 -0.135 0.000 1.120 329 F CA 1.284 59.196 58.000 -0.146 0.000 1.456 329 F CB -0.445 38.436 39.000 -0.199 0.000 1.088 329 F HN 0.359 nan 8.300 nan 0.000 0.572 330 H N -0.451 118.675 119.070 0.092 0.000 2.355 330 H HA 0.112 4.668 4.556 -0.000 0.000 0.303 330 H C 2.228 177.562 175.328 0.010 0.000 1.061 330 H CA 1.001 57.076 56.048 0.045 0.000 1.368 330 H CB -0.232 29.545 29.762 0.025 0.000 1.412 330 H HN 0.171 nan 8.280 nan 0.000 0.523 331 R N 0.832 121.399 120.500 0.113 0.000 2.237 331 R HA 0.019 4.358 4.340 -0.000 0.000 0.219 331 R C 1.071 177.373 176.300 0.002 0.000 1.080 331 R CA 0.455 56.575 56.100 0.034 0.000 0.995 331 R CB -0.010 30.289 30.300 -0.002 0.000 0.875 331 R HN 0.357 nan 8.270 nan 0.000 0.462 332 I N 0.000 120.570 120.570 0.000 0.000 2.984 332 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 332 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 332 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494