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 2pc4_1_B DATA FIRST_RESID 3 DATA SEQUENCE CTEYMNAPKK LPADVAEELA TTAQKLVQAG KGILAADEST QTIKKRFDNI DATA SEQUENCE KLENTIENRA SYRDLLFGTK GLGKFISGAI LFEETLFQKN EAGVPMVNLL DATA SEQUENCE HNENIIPGIK VDKGLVNIPC TDEEKSTQGL DGLAERCKEY YKAGARFAKW DATA SEQUENCE RTVLVIDTAK GKPTDLSIHE TAWGLARYAS ICQQNRLVPI VEPEILADGP DATA SEQUENCE HSIEVCAVVT QKVLSCVFKA LQENGVLLEG ALLKPNMVTA GYECTAKTTT DATA SEQUENCE QDVGFLTVRT LRRTVPPALP GVVFLSGGQS EEEASVNLNS INALGPHPWA DATA SEQUENCE LTFSYGRALQ ASVLNTWQGK KENVAKAREV LLQRAEANSL ATYGKYKGGA DATA SEQUENCE G 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.997 174.990 0.012 0.000 1.270 3 C CA 0.000 59.023 59.018 0.008 0.000 1.963 3 C CB 0.000 27.744 27.740 0.006 0.000 2.134 4 T N 2.935 117.500 114.554 0.018 0.000 4.508 4 T HA 0.139 4.488 4.350 -0.001 0.000 0.232 4 T C -0.050 174.675 174.700 0.041 0.000 1.027 4 T CA 0.524 62.639 62.100 0.025 0.000 0.999 4 T CB -0.630 68.253 68.868 0.026 0.000 1.402 4 T HN 0.562 nan 8.240 nan 0.000 1.003 5 E N 1.746 121.967 120.200 0.034 0.000 2.392 5 E HA -0.023 4.327 4.350 -0.001 0.000 0.264 5 E C -0.639 176.010 176.600 0.081 0.000 1.024 5 E CA -0.652 55.779 56.400 0.053 0.000 0.903 5 E CB 0.412 30.126 29.700 0.024 0.000 0.963 5 E HN 0.476 nan 8.360 nan 0.000 0.432 6 Y N 5.068 125.368 120.300 0.000 0.000 2.674 6 Y HA 0.047 4.597 4.550 -0.001 0.000 0.354 6 Y C 0.822 176.724 175.900 0.003 0.000 1.089 6 Y CA 0.136 58.237 58.100 0.002 0.000 1.444 6 Y CB 0.302 38.764 38.460 0.003 0.000 1.187 6 Y HN 0.741 nan 8.280 nan 0.000 0.523 7 M N 3.601 122.965 119.600 -0.393 0.000 2.349 7 M HA -0.057 4.423 4.480 -0.001 0.000 0.266 7 M C 0.785 176.874 176.300 -0.351 0.000 1.076 7 M CA 0.840 55.974 55.300 -0.277 0.000 1.126 7 M CB -0.138 32.357 32.600 -0.174 0.000 1.392 7 M HN 0.593 nan 8.290 nan 0.000 0.440 8 N N 1.419 119.735 118.700 -0.640 0.000 3.245 8 N HA 0.426 5.166 4.740 -0.001 0.000 0.296 8 N C -1.653 173.712 175.510 -0.242 0.000 1.254 8 N CA 0.041 52.852 53.050 -0.397 0.000 1.190 8 N CB -0.201 38.081 38.487 -0.341 0.000 1.460 8 N HN 0.227 nan 8.380 nan 0.000 0.538 9 A N 1.587 124.338 122.820 -0.115 0.000 2.555 9 A HA 0.523 4.843 4.320 -0.001 0.000 0.297 9 A C -2.744 174.848 177.584 0.013 0.000 1.060 9 A CA -1.107 50.948 52.037 0.031 0.000 0.710 9 A CB 0.652 19.747 19.000 0.157 0.000 1.282 9 A HN 0.305 nan 8.150 nan 0.000 0.399 10 P HA 0.202 nan 4.420 nan 0.000 0.266 10 P C -0.319 176.982 177.300 0.002 0.000 1.195 10 P CA 0.276 63.378 63.100 0.004 0.000 0.768 10 P CB 0.407 32.106 31.700 -0.001 0.000 0.838 11 K N 2.014 122.407 120.400 -0.011 0.000 2.138 11 K HA 0.227 4.546 4.320 -0.001 0.000 0.251 11 K C 0.370 176.961 176.600 -0.015 0.000 1.015 11 K CA -0.529 55.752 56.287 -0.011 0.000 0.917 11 K CB 0.546 33.035 32.500 -0.018 0.000 1.021 11 K HN 0.339 nan 8.250 nan 0.000 0.485 12 K N 1.201 121.594 120.400 -0.012 0.000 2.154 12 K HA 0.169 4.488 4.320 -0.001 0.000 0.264 12 K C -0.051 176.533 176.600 -0.027 0.000 1.008 12 K CA -0.806 55.471 56.287 -0.016 0.000 0.937 12 K CB 0.422 32.917 32.500 -0.009 0.000 1.002 12 K HN 0.171 nan 8.250 nan 0.000 0.469 13 L N 3.212 124.416 121.223 -0.033 0.000 2.483 13 L HA 0.116 4.456 4.340 -0.001 0.000 0.275 13 L C -1.698 175.152 176.870 -0.033 0.000 1.220 13 L CA -1.454 53.362 54.840 -0.040 0.000 0.833 13 L CB -0.688 41.343 42.059 -0.045 0.000 1.102 13 L HN 0.548 nan 8.230 nan 0.000 0.490 14 P HA 0.073 nan 4.420 nan 0.000 0.271 14 P C 0.278 177.561 177.300 -0.028 0.000 1.216 14 P CA -0.227 62.854 63.100 -0.031 0.000 0.776 14 P CB 0.543 32.221 31.700 -0.037 0.000 0.881 15 A N 3.665 126.472 122.820 -0.022 0.000 1.915 15 A HA -0.290 4.029 4.320 -0.001 0.000 0.220 15 A C 1.658 179.231 177.584 -0.019 0.000 1.198 15 A CA 2.561 54.587 52.037 -0.018 0.000 0.647 15 A CB -1.457 17.535 19.000 -0.014 0.000 0.825 15 A HN 0.562 nan 8.150 nan 0.000 0.456 16 D N -0.528 119.860 120.400 -0.021 0.000 2.097 16 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 16 D C 2.092 178.378 176.300 -0.023 0.000 0.989 16 D CA 1.990 55.979 54.000 -0.019 0.000 0.827 16 D CB -0.569 40.218 40.800 -0.022 0.000 0.966 16 D HN 0.540 nan 8.370 nan 0.000 0.456 17 V N -0.909 118.984 119.914 -0.036 0.000 2.453 17 V HA -0.018 4.101 4.120 -0.001 0.000 0.247 17 V C 2.197 178.271 176.094 -0.033 0.000 1.048 17 V CA 1.488 63.761 62.300 -0.045 0.000 1.049 17 V CB -0.950 30.831 31.823 -0.071 0.000 0.672 17 V HN 0.155 nan 8.190 nan 0.000 0.457 18 A N 0.329 123.131 122.820 -0.031 0.000 1.908 18 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 18 A C 2.319 179.893 177.584 -0.017 0.000 1.181 18 A CA 2.160 54.181 52.037 -0.026 0.000 0.627 18 A CB -0.748 18.238 19.000 -0.024 0.000 0.818 18 A HN 0.732 nan 8.150 nan 0.000 0.445 19 E N -0.585 119.607 120.200 -0.013 0.000 2.106 19 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 19 E C 2.042 178.642 176.600 -0.001 0.000 0.984 19 E CA 1.244 57.640 56.400 -0.007 0.000 0.806 19 E CB -0.121 29.575 29.700 -0.006 0.000 0.750 19 E HN 0.766 nan 8.360 nan 0.000 0.458 20 E N 0.172 120.375 120.200 0.005 0.000 2.072 20 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 20 E C 2.224 178.838 176.600 0.024 0.000 0.985 20 E CA 0.659 57.073 56.400 0.023 0.000 0.801 20 E CB 0.020 29.746 29.700 0.044 0.000 0.750 20 E HN 0.288 nan 8.360 nan 0.000 0.452 21 L N 0.466 121.695 121.223 0.011 0.000 2.046 21 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 21 L C 2.673 179.539 176.870 -0.007 0.000 1.077 21 L CA 1.159 56.002 54.840 0.005 0.000 0.747 21 L CB -0.479 41.571 42.059 -0.015 0.000 0.896 21 L HN 0.197 nan 8.230 nan 0.000 0.432 22 A N 0.191 123.005 122.820 -0.011 0.000 1.883 22 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 22 A C 2.416 179.989 177.584 -0.018 0.000 1.186 22 A CA 2.444 54.472 52.037 -0.014 0.000 0.624 22 A CB -1.046 17.947 19.000 -0.011 0.000 0.822 22 A HN 0.505 nan 8.150 nan 0.000 0.444 23 T N -2.038 112.508 114.554 -0.013 0.000 2.821 23 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 23 T C 1.866 176.549 174.700 -0.028 0.000 1.046 23 T CA 1.771 63.861 62.100 -0.017 0.000 1.139 23 T CB -0.913 67.950 68.868 -0.008 0.000 0.871 23 T HN 0.392 nan 8.240 nan 0.000 0.454 24 T N 2.264 116.807 114.554 -0.020 0.000 2.720 24 T HA 0.005 4.355 4.350 -0.001 0.000 0.268 24 T C 2.491 177.136 174.700 -0.092 0.000 1.037 24 T CA 1.303 63.381 62.100 -0.036 0.000 1.144 24 T CB -0.720 68.154 68.868 0.010 0.000 0.864 24 T HN 0.545 nan 8.240 nan 0.000 0.444 25 A N 1.350 124.123 122.820 -0.077 0.000 1.902 25 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 25 A C 2.395 179.915 177.584 -0.107 0.000 1.181 25 A CA 1.136 53.110 52.037 -0.105 0.000 0.623 25 A CB -0.470 18.490 19.000 -0.067 0.000 0.818 25 A HN 0.359 nan 8.150 nan 0.000 0.443 26 Q N -0.293 119.463 119.800 -0.073 0.000 2.079 26 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 26 Q C 2.051 177.998 176.000 -0.087 0.000 0.974 26 Q CA 1.685 57.449 55.803 -0.065 0.000 0.840 26 Q CB -0.348 28.366 28.738 -0.040 0.000 0.898 26 Q HN 0.729 nan 8.270 nan 0.000 0.430 27 K N 0.229 120.573 120.400 -0.092 0.000 2.063 27 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 27 K C 2.000 178.505 176.600 -0.159 0.000 1.048 27 K CA 0.725 56.950 56.287 -0.104 0.000 0.928 27 K CB -0.018 32.429 32.500 -0.088 0.000 0.713 27 K HN 0.014 nan 8.250 nan 0.000 0.442 28 L N 0.161 121.252 121.223 -0.220 0.000 2.191 28 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 28 L C 1.589 178.287 176.870 -0.288 0.000 1.103 28 L CA 1.412 56.056 54.840 -0.327 0.000 0.769 28 L CB -0.350 41.431 42.059 -0.464 0.000 0.908 28 L HN 0.136 nan 8.230 nan 0.000 0.438 29 V N -3.836 115.951 119.914 -0.212 0.000 2.982 29 V HA 0.285 4.404 4.120 -0.001 0.000 0.368 29 V C 0.695 176.709 176.094 -0.134 0.000 1.350 29 V CA -0.749 61.439 62.300 -0.186 0.000 1.251 29 V CB -0.665 31.070 31.823 -0.146 0.000 1.284 29 V HN 0.229 nan 8.190 nan 0.000 0.533 30 Q N 1.874 121.598 119.800 -0.128 0.000 2.369 30 Q HA 0.398 4.737 4.340 -0.001 0.000 0.295 30 Q C 0.922 176.871 176.000 -0.086 0.000 1.075 30 Q CA 0.594 56.347 55.803 -0.084 0.000 0.941 30 Q CB 0.746 29.440 28.738 -0.072 0.000 1.260 30 Q HN 0.850 nan 8.270 nan 0.000 0.417 31 A N 1.827 124.616 122.820 -0.051 0.000 2.567 31 A HA 0.317 4.636 4.320 -0.001 0.000 0.240 31 A C 1.245 178.761 177.584 -0.113 0.000 1.053 31 A CA 0.651 52.639 52.037 -0.082 0.000 0.755 31 A CB -0.632 18.401 19.000 0.056 0.000 0.978 31 A HN 1.086 nan 8.150 nan 0.000 0.507 32 G N 1.698 110.242 108.800 -0.427 0.000 2.155 32 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.257 32 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.257 32 G C 0.158 175.085 174.900 0.045 0.000 0.983 32 G CA 1.072 46.004 45.100 -0.280 0.000 0.676 32 G HN 0.909 nan 8.290 nan 0.000 0.528 33 K N -0.678 119.699 120.400 -0.039 0.000 2.385 33 K HA 0.710 5.030 4.320 -0.001 0.000 0.248 33 K C 0.384 176.801 176.600 -0.306 0.000 0.955 33 K CA -0.304 55.956 56.287 -0.045 0.000 0.816 33 K CB 2.209 34.662 32.500 -0.078 0.000 1.250 33 K HN 0.387 nan 8.250 nan 0.000 0.434 34 G N 0.902 109.328 108.800 -0.622 0.000 2.870 34 G HA2 0.607 4.567 3.960 -0.001 0.000 0.299 34 G HA3 0.607 4.567 3.960 -0.001 0.000 0.299 34 G C -1.304 173.071 174.900 -0.875 0.000 1.324 34 G CA -0.733 43.513 45.100 -1.423 0.000 0.808 34 G HN 0.418 nan 8.290 nan 0.000 0.535 35 I N 0.429 120.516 120.570 -0.805 0.000 2.412 35 I HA 0.346 4.515 4.170 -0.001 0.000 0.296 35 I C -0.903 175.199 176.117 -0.025 0.000 0.987 35 I CA -0.749 60.378 61.300 -0.289 0.000 1.180 35 I CB 2.010 39.881 38.000 -0.215 0.000 1.340 35 I HN 0.250 nan 8.210 nan 0.000 0.455 36 L N 6.788 128.062 121.223 0.085 0.000 2.257 36 L HA 0.527 4.867 4.340 -0.001 0.000 0.290 36 L C 0.186 177.160 176.870 0.173 0.000 1.044 36 L CA -0.177 54.773 54.840 0.184 0.000 0.810 36 L CB 0.917 43.089 42.059 0.189 0.000 1.193 36 L HN 0.653 nan 8.230 nan 0.000 0.425 37 A N 4.964 127.902 122.820 0.197 0.000 2.539 37 A HA 0.616 4.936 4.320 -0.001 0.000 0.306 37 A C 0.745 178.433 177.584 0.174 0.000 1.392 37 A CA 0.220 52.360 52.037 0.172 0.000 1.060 37 A CB -0.228 18.877 19.000 0.176 0.000 1.134 37 A HN 1.073 nan 8.150 nan 0.000 0.542 38 A N 2.725 125.654 122.820 0.182 0.000 2.545 38 A HA 0.284 4.604 4.320 -0.001 0.000 0.277 38 A C 0.626 178.322 177.584 0.187 0.000 1.301 38 A CA 0.251 52.421 52.037 0.222 0.000 0.935 38 A CB -0.058 19.189 19.000 0.412 0.000 1.093 38 A HN 0.745 nan 8.150 nan 0.000 0.519 39 D N -0.199 120.286 120.400 0.141 0.000 2.460 39 D HA 0.090 4.729 4.640 -0.001 0.000 0.229 39 D C -0.523 175.857 176.300 0.132 0.000 1.170 39 D CA -0.163 53.930 54.000 0.155 0.000 0.827 39 D CB -0.013 40.850 40.800 0.105 0.000 0.973 39 D HN 0.256 nan 8.370 nan 0.000 0.496 40 E N 1.129 121.354 120.200 0.043 0.000 2.414 40 E HA 0.111 4.461 4.350 -0.001 0.000 0.263 40 E C 0.567 176.977 176.600 -0.317 0.000 1.000 40 E CA -0.080 56.269 56.400 -0.084 0.000 0.914 40 E CB 0.803 30.443 29.700 -0.100 0.000 0.948 40 E HN 0.291 nan 8.360 nan 0.000 0.444 41 S N 1.500 116.957 115.700 -0.406 0.000 2.624 41 S HA 0.087 4.556 4.470 -0.001 0.000 0.263 41 S C 1.026 175.256 174.600 -0.616 0.000 1.287 41 S CA -0.432 57.276 58.200 -0.820 0.000 0.990 41 S CB 1.073 64.040 63.200 -0.389 0.000 0.950 41 S HN 0.500 nan 8.310 nan 0.000 0.561 42 T N 1.635 115.824 114.554 -0.608 0.000 2.803 42 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 42 T C 1.777 176.326 174.700 -0.252 0.000 1.052 42 T CA 1.991 63.877 62.100 -0.356 0.000 1.136 42 T CB -0.451 68.281 68.868 -0.227 0.000 0.864 42 T HN 0.711 nan 8.240 nan 0.000 0.467 43 Q N 1.047 120.721 119.800 -0.209 0.000 2.096 43 Q HA -0.021 4.319 4.340 -0.001 0.000 0.197 43 Q C 2.728 178.642 176.000 -0.144 0.000 0.964 43 Q CA 1.629 57.348 55.803 -0.141 0.000 0.838 43 Q CB -0.729 27.950 28.738 -0.098 0.000 0.906 43 Q HN 0.683 nan 8.270 nan 0.000 0.444 44 T N -0.772 113.683 114.554 -0.164 0.000 2.942 44 T HA 0.003 4.353 4.350 -0.001 0.000 0.265 44 T C 1.750 176.344 174.700 -0.176 0.000 1.062 44 T CA 0.442 62.459 62.100 -0.138 0.000 1.139 44 T CB -0.082 68.719 68.868 -0.112 0.000 0.883 44 T HN 0.164 nan 8.240 nan 0.000 0.468 45 I N 1.197 121.607 120.570 -0.266 0.000 2.617 45 I HA 0.047 4.217 4.170 -0.001 0.000 0.256 45 I C 2.301 178.132 176.117 -0.476 0.000 1.167 45 I CA 1.163 62.223 61.300 -0.400 0.000 1.469 45 I CB -0.489 37.211 38.000 -0.501 0.000 1.098 45 I HN 0.263 nan 8.210 nan 0.000 0.436 46 K N 1.126 121.338 120.400 -0.313 0.000 2.097 46 K HA -0.244 4.076 4.320 -0.001 0.000 0.206 46 K C 2.134 178.689 176.600 -0.076 0.000 1.049 46 K CA 1.366 57.546 56.287 -0.178 0.000 0.933 46 K CB -0.059 32.374 32.500 -0.112 0.000 0.717 46 K HN 0.135 nan 8.250 nan 0.000 0.442 47 K N 0.021 120.369 120.400 -0.087 0.000 2.362 47 K HA -0.078 4.242 4.320 -0.001 0.000 0.200 47 K C 1.765 178.355 176.600 -0.017 0.000 1.046 47 K CA 0.734 56.995 56.287 -0.043 0.000 0.952 47 K CB 0.244 32.714 32.500 -0.050 0.000 0.753 47 K HN 0.037 nan 8.250 nan 0.000 0.466 48 R N -0.364 120.120 120.500 -0.027 0.000 2.090 48 R HA 0.005 4.345 4.340 -0.001 0.000 0.219 48 R C 1.997 178.409 176.300 0.187 0.000 1.100 48 R CA 0.799 56.924 56.100 0.041 0.000 0.991 48 R CB -0.708 29.591 30.300 -0.002 0.000 0.893 48 R HN 0.166 nan 8.270 nan 0.000 0.443 49 F N 2.368 122.260 119.950 -0.096 0.000 2.365 49 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 49 F C 1.887 177.644 175.800 -0.073 0.000 1.090 49 F CA 0.246 58.192 58.000 -0.090 0.000 1.408 49 F CB -0.638 38.311 39.000 -0.085 0.000 1.060 49 F HN 0.032 nan 8.300 nan 0.000 0.534 50 D N 0.092 120.565 120.400 0.122 0.000 2.182 50 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 50 D C 1.846 178.156 176.300 0.017 0.000 0.986 50 D CA 0.971 54.998 54.000 0.044 0.000 0.847 50 D CB -0.091 40.720 40.800 0.019 0.000 0.942 50 D HN 0.329 nan 8.370 nan 0.000 0.467 51 N N 0.815 119.529 118.700 0.023 0.000 2.173 51 N HA -0.069 4.670 4.740 -0.001 0.000 0.184 51 N C 2.191 177.687 175.510 -0.024 0.000 1.025 51 N CA 0.583 53.634 53.050 0.001 0.000 0.852 51 N CB -0.103 38.389 38.487 0.010 0.000 0.998 51 N HN 0.395 nan 8.380 nan 0.000 0.427 52 I N -1.313 119.234 120.570 -0.038 0.000 3.444 52 I HA 0.107 4.277 4.170 -0.001 0.000 0.287 52 I C -0.431 175.598 176.117 -0.146 0.000 1.302 52 I CA 0.290 61.525 61.300 -0.107 0.000 1.368 52 I CB -0.052 37.847 38.000 -0.168 0.000 1.048 52 I HN -0.220 nan 8.210 nan 0.000 0.487 53 K N 1.229 121.570 120.400 -0.100 0.000 3.372 53 K HA -0.123 4.197 4.320 -0.001 0.000 0.272 53 K C -1.015 175.501 176.600 -0.140 0.000 1.037 53 K CA 0.475 56.706 56.287 -0.093 0.000 0.777 53 K CB -1.982 30.468 32.500 -0.083 0.000 1.347 53 K HN 0.398 nan 8.250 nan 0.000 0.460 54 L N 0.375 121.502 121.223 -0.160 0.000 2.381 54 L HA 0.322 4.662 4.340 -0.001 0.000 0.268 54 L C 0.390 177.236 176.870 -0.040 0.000 0.997 54 L CA -0.644 54.088 54.840 -0.180 0.000 0.818 54 L CB 1.659 43.483 42.059 -0.391 0.000 1.310 54 L HN 0.027 nan 8.230 nan 0.000 0.416 55 E N 1.794 121.984 120.200 -0.016 0.000 2.417 55 E HA -0.036 4.314 4.350 -0.001 0.000 0.261 55 E C 0.282 176.966 176.600 0.139 0.000 1.000 55 E CA 0.429 56.856 56.400 0.045 0.000 0.919 55 E CB 0.118 29.831 29.700 0.021 0.000 0.955 55 E HN 0.353 nan 8.360 nan 0.000 0.455 56 N N 3.745 122.551 118.700 0.178 0.000 2.892 56 N HA -0.047 4.693 4.740 -0.001 0.000 0.300 56 N C -0.645 174.942 175.510 0.129 0.000 1.211 56 N CA -0.144 53.039 53.050 0.222 0.000 1.158 56 N CB 0.036 38.555 38.487 0.054 0.000 1.455 56 N HN 0.454 nan 8.380 nan 0.000 0.524 57 T N -0.819 113.832 114.554 0.162 0.000 2.927 57 T HA 0.222 4.572 4.350 -0.001 0.000 0.281 57 T C 1.593 176.368 174.700 0.126 0.000 0.998 57 T CA -0.837 61.328 62.100 0.109 0.000 1.019 57 T CB 1.446 70.366 68.868 0.087 0.000 1.061 57 T HN 0.264 nan 8.240 nan 0.000 0.518 58 I N 0.223 120.850 120.570 0.095 0.000 2.361 58 I HA -0.097 4.073 4.170 -0.001 0.000 0.251 58 I C 2.211 178.402 176.117 0.122 0.000 1.133 58 I CA 1.482 62.842 61.300 0.099 0.000 1.413 58 I CB -0.051 37.998 38.000 0.082 0.000 1.073 58 I HN 0.764 nan 8.210 nan 0.000 0.424 59 E N 0.491 120.761 120.200 0.117 0.000 2.107 59 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 59 E C 1.923 178.630 176.600 0.177 0.000 0.982 59 E CA 0.927 57.401 56.400 0.123 0.000 0.809 59 E CB -0.219 29.535 29.700 0.091 0.000 0.756 59 E HN 0.463 nan 8.360 nan 0.000 0.459 60 N N 0.316 119.142 118.700 0.211 0.000 2.142 60 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 60 N C 1.724 177.537 175.510 0.505 0.000 1.023 60 N CA 0.816 54.059 53.050 0.321 0.000 0.852 60 N CB 0.103 38.763 38.487 0.287 0.000 0.998 60 N HN 0.075 nan 8.380 nan 0.000 0.424 61 R N 0.579 121.324 120.500 0.408 0.000 2.081 61 R HA -0.033 4.307 4.340 -0.001 0.000 0.235 61 R C 2.257 178.695 176.300 0.230 0.000 1.131 61 R CA 1.182 57.470 56.100 0.314 0.000 0.960 61 R CB -0.245 30.130 30.300 0.124 0.000 0.856 61 R HN 0.190 nan 8.270 nan 0.000 0.436 62 A N 1.177 124.104 122.820 0.178 0.000 1.930 62 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 62 A C 2.245 179.878 177.584 0.080 0.000 1.175 62 A CA 1.831 53.935 52.037 0.113 0.000 0.627 62 A CB -0.466 18.599 19.000 0.109 0.000 0.815 62 A HN 0.435 nan 8.150 nan 0.000 0.443 63 S N -1.791 114.004 115.700 0.158 0.000 2.406 63 S HA -0.179 4.291 4.470 -0.001 0.000 0.228 63 S C 1.920 176.505 174.600 -0.024 0.000 1.020 63 S CA 1.306 59.595 58.200 0.148 0.000 0.965 63 S CB -0.706 62.683 63.200 0.315 0.000 0.798 63 S HN 0.601 nan 8.310 nan 0.000 0.488 64 Y N 2.443 122.647 120.300 -0.161 0.000 2.220 64 Y HA 0.171 4.721 4.550 -0.001 0.000 0.291 64 Y C 2.403 178.002 175.900 -0.502 0.000 1.129 64 Y CA 1.194 58.962 58.100 -0.553 0.000 1.161 64 Y CB -0.281 38.099 38.460 -0.134 0.000 0.997 64 Y HN 0.078 nan 8.280 nan 0.000 0.522 65 R N 0.567 120.781 120.500 -0.477 0.000 2.115 65 R HA -0.077 4.263 4.340 -0.001 0.000 0.226 65 R C 1.911 177.676 176.300 -0.890 0.000 1.100 65 R CA 1.444 56.993 56.100 -0.917 0.000 0.980 65 R CB -0.901 29.068 30.300 -0.551 0.000 0.875 65 R HN 0.516 nan 8.270 nan 0.000 0.445 66 D N 0.027 120.183 120.400 -0.407 0.000 2.104 66 D HA -0.175 4.465 4.640 -0.001 0.000 0.194 66 D C 1.789 177.911 176.300 -0.297 0.000 0.994 66 D CA 1.038 54.898 54.000 -0.233 0.000 0.830 66 D CB -0.034 40.709 40.800 -0.094 0.000 0.959 66 D HN 0.188 nan 8.370 nan 0.000 0.452 67 L N -0.181 120.787 121.223 -0.426 0.000 1.990 67 L HA -0.199 4.140 4.340 -0.001 0.000 0.213 67 L C 2.352 178.966 176.870 -0.426 0.000 1.072 67 L CA 1.398 55.963 54.840 -0.458 0.000 0.755 67 L CB -0.279 41.321 42.059 -0.765 0.000 0.889 67 L HN 0.203 nan 8.230 nan 0.000 0.432 68 L N -1.345 119.500 121.223 -0.629 0.000 2.005 68 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 68 L C 2.432 179.229 176.870 -0.121 0.000 1.072 68 L CA 1.149 55.716 54.840 -0.455 0.000 0.744 68 L CB -0.661 40.994 42.059 -0.673 0.000 0.895 68 L HN 0.209 nan 8.230 nan 0.000 0.433 69 F N -0.067 119.787 119.950 -0.159 0.000 2.456 69 F HA 0.067 4.594 4.527 -0.001 0.000 0.298 69 F C 2.282 178.036 175.800 -0.077 0.000 1.104 69 F CA 0.458 58.396 58.000 -0.103 0.000 1.435 69 F CB -1.512 37.427 39.000 -0.101 0.000 1.078 69 F HN -0.018 nan 8.300 nan 0.000 0.546 70 G N -0.556 108.279 108.800 0.057 0.000 3.088 70 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.212 70 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.212 70 G C 0.368 175.276 174.900 0.013 0.000 1.173 70 G CA -0.022 45.094 45.100 0.027 0.000 0.779 70 G HN 0.159 nan 8.290 nan 0.000 0.540 71 T N 1.631 116.195 114.554 0.017 0.000 2.834 71 T HA 0.270 4.620 4.350 -0.001 0.000 0.298 71 T C 0.222 174.946 174.700 0.040 0.000 0.966 71 T CA -0.024 62.090 62.100 0.024 0.000 1.141 71 T CB 1.180 70.068 68.868 0.034 0.000 0.905 71 T HN -0.030 nan 8.240 nan 0.000 0.535 72 K N 2.111 122.533 120.400 0.036 0.000 2.368 72 K HA 0.450 4.769 4.320 -0.001 0.000 0.282 72 K C 1.354 177.980 176.600 0.042 0.000 1.035 72 K CA 0.649 56.955 56.287 0.032 0.000 0.973 72 K CB 0.261 32.778 32.500 0.028 0.000 0.957 72 K HN 0.824 nan 8.250 nan 0.000 0.474 73 G N 2.046 110.854 108.800 0.014 0.000 2.179 73 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 73 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 73 G C 0.651 175.535 174.900 -0.027 0.000 0.977 73 G CA 0.359 45.446 45.100 -0.022 0.000 0.641 73 G HN 0.541 nan 8.290 nan 0.000 0.533 74 L N 1.457 122.712 121.223 0.053 0.000 2.083 74 L HA 0.266 4.605 4.340 -0.001 0.000 0.209 74 L C 2.627 179.521 176.870 0.041 0.000 1.083 74 L CA 3.155 58.073 54.840 0.129 0.000 0.752 74 L CB -0.801 41.330 42.059 0.122 0.000 0.899 74 L HN 0.366 nan 8.230 nan 0.000 0.433 75 G N -1.238 107.538 108.800 -0.041 0.000 2.559 75 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 75 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 75 G C 1.620 176.423 174.900 -0.163 0.000 1.126 75 G CA 0.426 45.481 45.100 -0.074 0.000 0.778 75 G HN 0.395 nan 8.290 nan 0.000 0.543 76 K N -0.570 119.620 120.400 -0.350 0.000 2.147 76 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 76 K C 1.446 177.711 176.600 -0.557 0.000 1.049 76 K CA 1.008 56.943 56.287 -0.587 0.000 0.936 76 K CB -0.133 31.780 32.500 -0.977 0.000 0.722 76 K HN 0.482 nan 8.250 nan 0.000 0.446 77 F N -0.408 119.588 119.950 0.078 0.000 2.727 77 F HA 0.246 4.773 4.527 -0.001 0.000 0.302 77 F C 0.516 176.386 175.800 0.116 0.000 1.107 77 F CA -0.398 57.674 58.000 0.120 0.000 1.277 77 F CB 0.546 39.632 39.000 0.143 0.000 1.079 77 F HN -0.218 nan 8.300 nan 0.000 0.594 78 I N 0.757 121.425 120.570 0.164 0.000 2.406 78 I HA 0.203 4.373 4.170 -0.001 0.000 0.290 78 I C 1.132 177.224 176.117 -0.041 0.000 0.999 78 I CA -0.393 60.947 61.300 0.067 0.000 1.124 78 I CB 1.634 39.697 38.000 0.106 0.000 1.289 78 I HN 0.027 nan 8.210 nan 0.000 0.441 79 S N 3.619 119.247 115.700 -0.121 0.000 2.456 79 S HA 0.320 4.789 4.470 -0.001 0.000 0.224 79 S C 0.780 175.288 174.600 -0.153 0.000 1.035 79 S CA 0.171 58.280 58.200 -0.150 0.000 0.940 79 S CB 0.643 63.715 63.200 -0.214 0.000 0.799 79 S HN 0.746 nan 8.310 nan 0.000 0.508 80 G N -0.151 108.555 108.800 -0.156 0.000 2.690 80 G HA2 0.687 4.646 3.960 -0.001 0.000 0.291 80 G HA3 0.687 4.646 3.960 -0.001 0.000 0.291 80 G C -1.786 173.144 174.900 0.050 0.000 1.403 80 G CA -0.434 44.632 45.100 -0.058 0.000 0.864 80 G HN 0.656 nan 8.290 nan 0.000 0.480 81 A N 0.600 123.490 122.820 0.116 0.000 2.353 81 A HA 0.725 5.045 4.320 -0.001 0.000 0.299 81 A C -0.427 177.141 177.584 -0.026 0.000 1.089 81 A CA -0.569 51.461 52.037 -0.012 0.000 0.736 81 A CB 0.725 19.526 19.000 -0.332 0.000 1.195 81 A HN 0.669 nan 8.150 nan 0.000 0.447 82 I N 3.517 124.108 120.570 0.035 0.000 2.352 82 I HA 0.255 4.425 4.170 -0.001 0.000 0.290 82 I C -0.314 175.759 176.117 -0.074 0.000 1.036 82 I CA 0.108 61.353 61.300 -0.092 0.000 1.336 82 I CB 0.563 38.579 38.000 0.027 0.000 1.407 82 I HN 0.482 nan 8.210 nan 0.000 0.497 83 L N 5.628 126.748 121.223 -0.172 0.000 2.334 83 L HA 0.515 4.855 4.340 -0.001 0.000 0.270 83 L C -0.297 176.552 176.870 -0.035 0.000 1.018 83 L CA -0.779 54.021 54.840 -0.067 0.000 0.811 83 L CB 1.601 43.564 42.059 -0.160 0.000 1.271 83 L HN 0.395 nan 8.230 nan 0.000 0.443 84 F N 0.640 120.553 119.950 -0.063 0.000 2.382 84 F HA 0.119 4.645 4.527 -0.001 0.000 0.331 84 F C 1.481 177.239 175.800 -0.069 0.000 1.121 84 F CA 0.056 58.017 58.000 -0.064 0.000 1.183 84 F CB 1.000 39.990 39.000 -0.017 0.000 1.207 84 F HN 0.651 nan 8.300 nan 0.000 0.555 85 E N 2.047 121.713 120.200 -0.890 0.000 2.049 85 E HA -0.306 4.044 4.350 -0.001 0.000 0.198 85 E C 1.903 178.522 176.600 0.031 0.000 1.007 85 E CA 1.951 58.097 56.400 -0.423 0.000 0.809 85 E CB -0.231 29.212 29.700 -0.429 0.000 0.749 85 E HN 0.875 nan 8.360 nan 0.000 0.450 86 E N -0.626 119.675 120.200 0.168 0.000 2.068 86 E HA -0.253 4.097 4.350 -0.001 0.000 0.207 86 E C 1.971 178.728 176.600 0.260 0.000 1.032 86 E CA 2.348 58.938 56.400 0.318 0.000 0.839 86 E CB -0.153 29.799 29.700 0.420 0.000 0.758 86 E HN 0.303 nan 8.360 nan 0.000 0.457 87 T N 1.489 116.189 114.554 0.243 0.000 2.803 87 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 87 T C 1.792 176.535 174.700 0.073 0.000 1.052 87 T CA 1.119 63.327 62.100 0.180 0.000 1.136 87 T CB -0.278 68.726 68.868 0.226 0.000 0.864 87 T HN 0.132 nan 8.240 nan 0.000 0.467 88 L N 0.256 121.447 121.223 -0.053 0.000 2.083 88 L HA 0.065 4.405 4.340 -0.001 0.000 0.209 88 L C 1.297 177.939 176.870 -0.379 0.000 1.083 88 L CA 1.704 56.364 54.840 -0.301 0.000 0.752 88 L CB -0.528 41.216 42.059 -0.525 0.000 0.899 88 L HN 0.214 nan 8.230 nan 0.000 0.433 89 F N -1.365 118.608 119.950 0.038 0.000 2.695 89 F HA 0.277 4.804 4.527 -0.001 0.000 0.303 89 F C 1.255 177.090 175.800 0.058 0.000 1.091 89 F CA -0.279 57.751 58.000 0.050 0.000 1.300 89 F CB -0.250 38.782 39.000 0.054 0.000 1.071 89 F HN 0.102 nan 8.300 nan 0.000 0.578 90 Q N 1.510 121.421 119.800 0.185 0.000 2.260 90 Q HA 0.336 4.675 4.340 -0.001 0.000 0.242 90 Q C -0.618 175.452 176.000 0.117 0.000 0.932 90 Q CA -0.405 55.491 55.803 0.154 0.000 0.891 90 Q CB 1.035 29.863 28.738 0.151 0.000 1.222 90 Q HN 0.146 nan 8.270 nan 0.000 0.453 91 K N 1.978 122.441 120.400 0.105 0.000 2.259 91 K HA 0.259 4.579 4.320 -0.001 0.000 0.249 91 K C -0.429 176.219 176.600 0.080 0.000 0.942 91 K CA -0.935 55.404 56.287 0.086 0.000 0.816 91 K CB 1.097 33.644 32.500 0.078 0.000 1.155 91 K HN 0.702 nan 8.250 nan 0.000 0.428 92 N N 0.548 119.290 118.700 0.070 0.000 2.322 92 N HA -0.023 4.716 4.740 -0.001 0.000 0.270 92 N C 0.370 175.916 175.510 0.061 0.000 1.286 92 N CA -0.004 53.083 53.050 0.062 0.000 0.948 92 N CB 0.298 38.815 38.487 0.049 0.000 1.164 92 N HN 0.397 nan 8.380 nan 0.000 0.551 93 E N -1.246 118.990 120.200 0.060 0.000 2.347 93 E HA 0.100 4.449 4.350 -0.001 0.000 0.196 93 E C 0.720 177.350 176.600 0.049 0.000 1.008 93 E CA 0.977 57.412 56.400 0.058 0.000 0.852 93 E CB -0.400 29.337 29.700 0.063 0.000 0.783 93 E HN 0.661 nan 8.360 nan 0.000 0.505 94 A N -0.437 122.410 122.820 0.046 0.000 2.415 94 A HA 0.477 4.796 4.320 -0.001 0.000 0.248 94 A C 1.495 179.103 177.584 0.041 0.000 1.299 94 A CA 0.463 52.524 52.037 0.040 0.000 0.899 94 A CB -0.633 18.389 19.000 0.037 0.000 0.997 94 A HN 0.203 nan 8.150 nan 0.000 0.506 95 G N -1.174 107.653 108.800 0.046 0.000 2.155 95 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 95 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 95 G C 0.166 175.095 174.900 0.049 0.000 0.983 95 G CA 0.372 45.500 45.100 0.047 0.000 0.676 95 G HN 0.872 nan 8.290 nan 0.000 0.528 96 V N 1.317 121.261 119.914 0.050 0.000 2.439 96 V HA 0.443 4.563 4.120 -0.001 0.000 0.282 96 V C -1.553 174.577 176.094 0.060 0.000 1.039 96 V CA -1.844 60.487 62.300 0.051 0.000 0.913 96 V CB 1.614 33.465 31.823 0.047 0.000 0.983 96 V HN 0.068 nan 8.190 nan 0.000 0.460 97 P HA 0.095 nan 4.420 nan 0.000 0.266 97 P C 0.799 178.136 177.300 0.061 0.000 1.195 97 P CA -0.039 63.098 63.100 0.062 0.000 0.768 97 P CB 0.429 32.163 31.700 0.057 0.000 0.838 98 M N 3.054 122.696 119.600 0.069 0.000 2.086 98 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 98 M C 2.003 178.295 176.300 -0.014 0.000 1.067 98 M CA 1.708 57.070 55.300 0.104 0.000 1.116 98 M CB -2.065 30.656 32.600 0.201 0.000 1.348 98 M HN 0.247 nan 8.290 nan 0.000 0.407 99 V N -0.002 119.857 119.914 -0.092 0.000 2.370 99 V HA -0.292 3.827 4.120 -0.001 0.000 0.252 99 V C 1.944 177.929 176.094 -0.182 0.000 1.068 99 V CA 2.370 64.529 62.300 -0.234 0.000 1.061 99 V CB -1.494 30.247 31.823 -0.137 0.000 0.656 99 V HN 0.312 nan 8.190 nan 0.000 0.455 100 N N 0.837 119.571 118.700 0.056 0.000 2.188 100 N HA 0.030 4.769 4.740 -0.001 0.000 0.184 100 N C 1.716 177.262 175.510 0.060 0.000 1.018 100 N CA 1.695 54.832 53.050 0.144 0.000 0.858 100 N CB -0.592 37.957 38.487 0.104 0.000 0.989 100 N HN 0.519 nan 8.380 nan 0.000 0.426 101 L N 0.189 121.427 121.223 0.025 0.000 2.083 101 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 101 L C 1.930 178.789 176.870 -0.019 0.000 1.083 101 L CA 0.829 55.689 54.840 0.032 0.000 0.752 101 L CB -0.358 41.754 42.059 0.088 0.000 0.899 101 L HN 0.177 nan 8.230 nan 0.000 0.433 102 L N -1.445 119.695 121.223 -0.138 0.000 2.072 102 L HA -0.179 4.161 4.340 -0.001 0.000 0.205 102 L C 2.486 179.247 176.870 -0.182 0.000 1.079 102 L CA 1.145 55.846 54.840 -0.232 0.000 0.752 102 L CB -0.741 41.059 42.059 -0.432 0.000 0.906 102 L HN 0.280 nan 8.230 nan 0.000 0.436 103 H N -0.245 118.785 119.070 -0.068 0.000 2.353 103 H HA -0.129 4.427 4.556 -0.001 0.000 0.300 103 H C 2.154 177.458 175.328 -0.038 0.000 1.090 103 H CA 1.505 57.520 56.048 -0.055 0.000 1.327 103 H CB 0.054 29.784 29.762 -0.054 0.000 1.383 103 H HN 0.304 nan 8.280 nan 0.000 0.508 104 N N 0.595 119.349 118.700 0.090 0.000 2.084 104 N HA -0.149 4.591 4.740 -0.001 0.000 0.190 104 N C 1.724 177.247 175.510 0.021 0.000 1.030 104 N CA 1.177 54.255 53.050 0.046 0.000 0.849 104 N CB -0.202 38.308 38.487 0.038 0.000 1.012 104 N HN 0.349 nan 8.380 nan 0.000 0.423 105 E N 0.838 121.041 120.200 0.006 0.000 2.502 105 E HA 0.014 4.363 4.350 -0.001 0.000 0.194 105 E C -0.509 176.077 176.600 -0.024 0.000 1.062 105 E CA 0.007 56.402 56.400 -0.008 0.000 0.867 105 E CB -0.313 29.386 29.700 -0.002 0.000 0.888 105 E HN 0.155 nan 8.360 nan 0.000 0.510 106 N N -0.338 118.353 118.700 -0.015 0.000 2.882 106 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 106 N C -0.720 174.766 175.510 -0.040 0.000 1.079 106 N CA 0.911 53.951 53.050 -0.015 0.000 0.800 106 N CB -1.979 36.494 38.487 -0.023 0.000 1.124 106 N HN 0.288 nan 8.380 nan 0.000 0.557 107 I N 1.390 121.916 120.570 -0.072 0.000 2.440 107 I HA 0.293 4.462 4.170 -0.001 0.000 0.294 107 I C 1.016 177.061 176.117 -0.119 0.000 0.995 107 I CA -0.703 60.538 61.300 -0.098 0.000 1.306 107 I CB 1.003 38.931 38.000 -0.120 0.000 1.407 107 I HN -0.078 nan 8.210 nan 0.000 0.501 108 I N 7.584 128.116 120.570 -0.063 0.000 2.416 108 I HA 0.195 4.365 4.170 -0.001 0.000 0.288 108 I C -2.185 173.968 176.117 0.060 0.000 1.051 108 I CA -1.675 59.629 61.300 0.006 0.000 1.375 108 I CB 0.640 38.673 38.000 0.055 0.000 1.407 108 I HN 0.231 nan 8.210 nan 0.000 0.516 109 P HA 0.298 nan 4.420 nan 0.000 0.284 109 P C -0.281 176.792 177.300 -0.379 0.000 1.253 109 P CA -0.224 62.733 63.100 -0.238 0.000 0.800 109 P CB 1.306 32.794 31.700 -0.353 0.000 0.961 110 G N 1.196 109.519 108.800 -0.795 0.000 2.714 110 G HA2 0.708 4.668 3.960 -0.001 0.000 0.292 110 G HA3 0.708 4.668 3.960 -0.001 0.000 0.292 110 G C -1.788 172.633 174.900 -0.799 0.000 1.308 110 G CA -0.648 43.538 45.100 -1.523 0.000 0.964 110 G HN 0.499 nan 8.290 nan 0.000 0.484 111 I N -0.319 119.850 120.570 -0.669 0.000 2.571 111 I HA 0.402 4.572 4.170 -0.001 0.000 0.289 111 I C -0.165 175.755 176.117 -0.329 0.000 1.115 111 I CA -0.988 60.008 61.300 -0.508 0.000 1.045 111 I CB 2.031 39.599 38.000 -0.719 0.000 1.238 111 I HN 0.439 nan 8.210 nan 0.000 0.424 112 K N 6.329 126.580 120.400 -0.249 0.000 2.412 112 K HA 0.254 4.573 4.320 -0.001 0.000 0.284 112 K C 0.436 176.948 176.600 -0.147 0.000 1.046 112 K CA 0.295 56.501 56.287 -0.135 0.000 0.999 112 K CB 0.699 33.162 32.500 -0.062 0.000 0.941 112 K HN 0.627 nan 8.250 nan 0.000 0.474 113 V N 0.322 120.228 119.914 -0.013 0.000 3.605 113 V HA 0.077 4.196 4.120 -0.001 0.000 0.284 113 V C 0.195 176.331 176.094 0.069 0.000 1.386 113 V CA 0.135 62.505 62.300 0.117 0.000 1.053 113 V CB -0.561 31.458 31.823 0.327 0.000 0.857 113 V HN 0.846 nan 8.190 nan 0.000 0.436 114 D N 0.610 120.912 120.400 -0.163 0.000 2.357 114 D HA 0.180 4.820 4.640 -0.001 0.000 0.242 114 D C 0.330 176.424 176.300 -0.342 0.000 1.153 114 D CA -0.310 53.338 54.000 -0.587 0.000 0.918 114 D CB 0.745 40.854 40.800 -1.152 0.000 1.181 114 D HN 0.193 nan 8.370 nan 0.000 0.435 115 K N 1.185 121.372 120.400 -0.355 0.000 2.681 115 K HA 0.373 4.693 4.320 -0.001 0.000 0.211 115 K C 0.385 176.878 176.600 -0.178 0.000 1.075 115 K CA -0.161 56.021 56.287 -0.174 0.000 1.141 115 K CB 0.308 32.754 32.500 -0.090 0.000 0.896 115 K HN 0.744 nan 8.250 nan 0.000 0.470 116 G N 1.052 109.701 108.800 -0.251 0.000 2.660 116 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.247 116 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.247 116 G C -0.874 173.912 174.900 -0.191 0.000 1.328 116 G CA -1.003 43.986 45.100 -0.185 0.000 0.884 116 G HN 0.129 nan 8.290 nan 0.000 0.531 117 L N -0.082 121.069 121.223 -0.120 0.000 2.331 117 L HA 0.815 5.154 4.340 -0.001 0.000 0.275 117 L C 0.794 177.634 176.870 -0.050 0.000 1.022 117 L CA -1.109 53.678 54.840 -0.087 0.000 0.812 117 L CB 1.691 43.712 42.059 -0.064 0.000 1.257 117 L HN 1.110 nan 8.230 nan 0.000 0.435 118 V N -1.580 118.316 119.914 -0.029 0.000 3.078 118 V HA 0.556 4.676 4.120 -0.001 0.000 0.311 118 V C -0.618 175.477 176.094 0.003 0.000 1.138 118 V CA -1.076 61.218 62.300 -0.010 0.000 1.007 118 V CB 1.925 33.747 31.823 -0.003 0.000 1.045 118 V HN 0.647 nan 8.190 nan 0.000 0.432 119 N N 1.577 120.281 118.700 0.007 0.000 2.513 119 N HA 0.439 5.178 4.740 -0.001 0.000 0.268 119 N C -0.318 175.204 175.510 0.020 0.000 1.180 119 N CA -0.071 52.987 53.050 0.013 0.000 0.948 119 N CB 1.186 39.680 38.487 0.012 0.000 1.083 119 N HN 0.731 nan 8.380 nan 0.000 0.455 120 I N 3.602 124.187 120.570 0.025 0.000 2.452 120 I HA 0.128 4.298 4.170 -0.001 0.000 0.287 120 I C -1.866 174.265 176.117 0.024 0.000 1.079 120 I CA -1.608 59.710 61.300 0.029 0.000 1.387 120 I CB 0.619 38.641 38.000 0.036 0.000 1.404 120 I HN 0.184 nan 8.210 nan 0.000 0.522 121 P HA 0.082 nan 4.420 nan 0.000 0.271 121 P C 0.176 177.487 177.300 0.017 0.000 1.218 121 P CA -0.176 62.934 63.100 0.018 0.000 0.780 121 P CB 0.448 32.157 31.700 0.016 0.000 0.901 122 C N -0.475 118.834 119.300 0.015 0.000 4.497 122 C HA -0.125 4.334 4.460 -0.001 0.000 0.268 122 C C 0.992 175.991 174.990 0.016 0.000 1.343 122 C CA 1.306 60.332 59.018 0.014 0.000 1.742 122 C CB -3.167 24.581 27.740 0.013 0.000 1.450 122 C HN 0.869 nan 8.230 nan 0.000 0.733 123 T N -2.910 111.656 114.554 0.019 0.000 2.949 123 T HA 0.560 4.909 4.350 -0.001 0.000 0.287 123 T C -0.610 174.101 174.700 0.018 0.000 1.034 123 T CA -0.068 62.044 62.100 0.020 0.000 1.018 123 T CB 1.899 70.781 68.868 0.024 0.000 1.135 123 T HN 0.185 nan 8.240 nan 0.000 0.532 124 D N 0.976 121.387 120.400 0.019 0.000 2.558 124 D HA 0.141 4.781 4.640 -0.001 0.000 0.221 124 D C 0.402 176.713 176.300 0.019 0.000 1.143 124 D CA 0.148 54.158 54.000 0.018 0.000 1.010 124 D CB -0.569 40.242 40.800 0.018 0.000 1.068 124 D HN 0.653 nan 8.370 nan 0.000 0.511 125 E N 1.195 121.406 120.200 0.018 0.000 2.476 125 E HA -0.243 4.107 4.350 -0.001 0.000 0.251 125 E C -0.729 175.883 176.600 0.020 0.000 1.130 125 E CA 0.593 57.004 56.400 0.018 0.000 0.736 125 E CB -0.688 29.022 29.700 0.016 0.000 1.298 125 E HN 0.705 nan 8.360 nan 0.000 0.400 126 E N 0.226 120.439 120.200 0.023 0.000 2.349 126 E HA 0.227 4.577 4.350 -0.001 0.000 0.265 126 E C 0.107 176.723 176.600 0.026 0.000 1.064 126 E CA -0.410 56.006 56.400 0.027 0.000 0.886 126 E CB 0.814 30.533 29.700 0.031 0.000 1.036 126 E HN -0.053 nan 8.360 nan 0.000 0.413 127 K N 1.131 121.547 120.400 0.027 0.000 2.159 127 K HA 0.318 4.638 4.320 -0.001 0.000 0.266 127 K C -0.523 176.097 176.600 0.032 0.000 0.975 127 K CA -0.462 55.838 56.287 0.021 0.000 0.865 127 K CB 1.900 34.406 32.500 0.010 0.000 1.087 127 K HN 0.364 nan 8.250 nan 0.000 0.446 128 S N 1.077 116.795 115.700 0.030 0.000 2.472 128 S HA 0.394 4.864 4.470 -0.001 0.000 0.303 128 S C -0.661 173.950 174.600 0.019 0.000 1.099 128 S CA -0.458 57.773 58.200 0.051 0.000 1.077 128 S CB 0.844 64.081 63.200 0.063 0.000 1.031 128 S HN 0.416 nan 8.310 nan 0.000 0.487 129 T N 5.473 120.051 114.554 0.039 0.000 2.743 129 T HA 0.329 4.679 4.350 -0.001 0.000 0.293 129 T C -0.097 174.554 174.700 -0.082 0.000 0.945 129 T CA -0.463 61.564 62.100 -0.120 0.000 1.030 129 T CB 0.813 69.529 68.868 -0.252 0.000 0.912 129 T HN 0.629 nan 8.240 nan 0.000 0.483 130 Q N 1.151 120.830 119.800 -0.200 0.000 2.256 130 Q HA 0.547 4.887 4.340 -0.001 0.000 0.232 130 Q C 0.994 176.828 176.000 -0.276 0.000 0.965 130 Q CA -0.314 55.428 55.803 -0.101 0.000 0.908 130 Q CB 1.576 30.272 28.738 -0.070 0.000 1.209 130 Q HN 1.009 nan 8.270 nan 0.000 0.489 131 G N -0.095 108.736 108.800 0.051 0.000 3.254 131 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.219 131 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.219 131 G C 0.657 175.803 174.900 0.410 0.000 0.964 131 G CA -0.353 44.833 45.100 0.143 0.000 0.823 131 G HN 0.487 nan 8.290 nan 0.000 0.579 132 L N 1.139 122.621 121.223 0.432 0.000 2.275 132 L HA 0.141 4.481 4.340 -0.001 0.000 0.215 132 L C 0.322 177.281 176.870 0.147 0.000 1.119 132 L CA 0.616 55.608 54.840 0.253 0.000 0.790 132 L CB -0.248 41.908 42.059 0.162 0.000 0.919 132 L HN 0.074 nan 8.230 nan 0.000 0.443 133 D N 0.911 121.387 120.400 0.127 0.000 2.358 133 D HA 0.242 4.882 4.640 -0.001 0.000 0.258 133 D C 1.176 177.513 176.300 0.063 0.000 1.223 133 D CA 1.014 55.060 54.000 0.077 0.000 0.886 133 D CB 1.039 41.876 40.800 0.062 0.000 1.120 133 D HN 0.267 nan 8.370 nan 0.000 0.482 134 G N 2.131 110.955 108.800 0.040 0.000 2.155 134 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.257 134 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.257 134 G C 0.994 175.907 174.900 0.021 0.000 0.983 134 G CA 0.495 45.605 45.100 0.018 0.000 0.676 134 G HN 0.506 nan 8.290 nan 0.000 0.528 135 L N 0.657 121.916 121.223 0.059 0.000 2.046 135 L HA 0.385 4.725 4.340 -0.001 0.000 0.208 135 L C 2.935 179.825 176.870 0.034 0.000 1.077 135 L CA 3.050 57.943 54.840 0.089 0.000 0.747 135 L CB -0.964 41.188 42.059 0.156 0.000 0.896 135 L HN 0.691 nan 8.230 nan 0.000 0.432 136 A N -0.565 122.258 122.820 0.004 0.000 1.908 136 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 136 A C 2.072 179.630 177.584 -0.043 0.000 1.181 136 A CA 1.842 53.864 52.037 -0.024 0.000 0.627 136 A CB -0.567 18.413 19.000 -0.033 0.000 0.818 136 A HN 0.571 nan 8.150 nan 0.000 0.445 137 E N -0.047 120.122 120.200 -0.050 0.000 2.152 137 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 137 E C 2.119 178.636 176.600 -0.138 0.000 0.983 137 E CA 0.816 57.172 56.400 -0.074 0.000 0.818 137 E CB -0.427 29.237 29.700 -0.061 0.000 0.758 137 E HN 0.640 nan 8.360 nan 0.000 0.467 138 R N 0.197 120.589 120.500 -0.181 0.000 2.092 138 R HA -0.035 4.304 4.340 -0.001 0.000 0.231 138 R C 2.501 178.476 176.300 -0.542 0.000 1.119 138 R CA 1.261 57.096 56.100 -0.441 0.000 0.970 138 R CB -0.449 29.645 30.300 -0.344 0.000 0.864 138 R HN 0.179 nan 8.270 nan 0.000 0.440 139 C N 0.852 120.061 119.300 -0.151 0.000 2.429 139 C HA -0.082 4.378 4.460 -0.001 0.000 0.277 139 C C 2.376 177.387 174.990 0.035 0.000 1.262 139 C CA 0.741 59.779 59.018 0.034 0.000 1.733 139 C CB -0.599 27.178 27.740 0.062 0.000 2.010 139 C HN 0.460 nan 8.230 nan 0.000 0.483 140 K N 0.698 121.083 120.400 -0.026 0.000 2.063 140 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 140 K C 2.090 178.722 176.600 0.053 0.000 1.048 140 K CA 1.616 57.906 56.287 0.005 0.000 0.928 140 K CB -0.273 32.208 32.500 -0.032 0.000 0.713 140 K HN 0.598 nan 8.250 nan 0.000 0.442 141 E N -0.007 120.171 120.200 -0.038 0.000 2.072 141 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 141 E C 1.707 178.403 176.600 0.160 0.000 0.985 141 E CA 1.142 57.548 56.400 0.009 0.000 0.801 141 E CB 0.042 29.660 29.700 -0.136 0.000 0.750 141 E HN 0.305 nan 8.360 nan 0.000 0.452 142 Y N -0.862 119.527 120.300 0.148 0.000 2.242 142 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 142 Y C 2.101 178.015 175.900 0.024 0.000 1.137 142 Y CA 0.908 59.041 58.100 0.055 0.000 1.181 142 Y CB -1.095 37.372 38.460 0.012 0.000 0.989 142 Y HN 0.240 nan 8.280 nan 0.000 0.527 143 Y N 1.072 121.447 120.300 0.124 0.000 2.224 143 Y HA -0.217 4.332 4.550 -0.001 0.000 0.289 143 Y C 2.525 178.452 175.900 0.045 0.000 1.146 143 Y CA 1.914 60.050 58.100 0.059 0.000 1.182 143 Y CB -0.202 38.282 38.460 0.040 0.000 0.983 143 Y HN 0.019 nan 8.280 nan 0.000 0.524 144 K N -0.095 120.441 120.400 0.225 0.000 2.097 144 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 144 K C 2.085 178.717 176.600 0.054 0.000 1.049 144 K CA 1.075 57.447 56.287 0.141 0.000 0.933 144 K CB -0.326 32.271 32.500 0.162 0.000 0.717 144 K HN 0.366 nan 8.250 nan 0.000 0.442 145 A N -0.312 122.535 122.820 0.045 0.000 2.168 145 A HA 0.092 4.412 4.320 -0.001 0.000 0.215 145 A C 1.447 178.931 177.584 -0.167 0.000 1.152 145 A CA 1.341 53.311 52.037 -0.111 0.000 0.716 145 A CB -0.281 18.428 19.000 -0.484 0.000 0.794 145 A HN 0.576 nan 8.150 nan 0.000 0.465 146 G N -2.732 105.972 108.800 -0.159 0.000 2.229 146 G HA2 0.200 4.160 3.960 -0.001 0.000 0.189 146 G HA3 0.200 4.160 3.960 -0.001 0.000 0.189 146 G C 0.371 175.152 174.900 -0.197 0.000 1.000 146 G CA 0.016 45.023 45.100 -0.155 0.000 0.663 146 G HN 1.452 nan 8.290 nan 0.000 0.493 147 A N 0.423 123.119 122.820 -0.207 0.000 2.450 147 A HA 0.695 5.015 4.320 -0.001 0.000 0.255 147 A C 1.299 178.809 177.584 -0.124 0.000 1.096 147 A CA 0.384 52.299 52.037 -0.203 0.000 0.778 147 A CB 0.340 19.214 19.000 -0.209 0.000 1.031 147 A HN 0.219 nan 8.150 nan 0.000 0.494 148 R N 0.809 121.285 120.500 -0.041 0.000 2.446 148 R HA 0.219 4.559 4.340 -0.001 0.000 0.254 148 R C -0.676 175.782 176.300 0.263 0.000 0.918 148 R CA 0.416 56.587 56.100 0.118 0.000 1.069 148 R CB -0.125 30.244 30.300 0.115 0.000 1.194 148 R HN 0.791 nan 8.270 nan 0.000 0.534 149 F N -1.890 118.056 119.950 -0.006 0.000 2.685 149 F HA 0.854 5.381 4.527 -0.001 0.000 0.315 149 F C -1.341 174.471 175.800 0.020 0.000 1.126 149 F CA -1.950 56.053 58.000 0.004 0.000 0.950 149 F CB 1.017 40.002 39.000 -0.024 0.000 1.360 149 F HN -0.142 nan 8.300 nan 0.000 0.469 150 A N 1.554 124.450 122.820 0.127 0.000 2.479 150 A HA 0.807 5.126 4.320 -0.001 0.000 0.296 150 A C -1.595 176.137 177.584 0.248 0.000 1.121 150 A CA -0.978 51.118 52.037 0.098 0.000 0.743 150 A CB 2.057 21.203 19.000 0.244 0.000 1.323 150 A HN 0.964 nan 8.150 nan 0.000 0.415 151 K N 0.748 121.253 120.400 0.175 0.000 2.422 151 K HA 0.477 4.797 4.320 -0.001 0.000 0.251 151 K C -2.086 174.534 176.600 0.033 0.000 0.933 151 K CA -0.449 55.930 56.287 0.152 0.000 0.798 151 K CB 1.809 34.354 32.500 0.075 0.000 1.238 151 K HN 0.769 nan 8.250 nan 0.000 0.428 152 W N 6.204 127.269 121.300 -0.391 0.000 2.802 152 W HA 0.327 4.986 4.660 -0.001 0.000 0.331 152 W C -1.731 174.585 176.519 -0.339 0.000 1.021 152 W CA -0.607 56.368 57.345 -0.616 0.000 1.259 152 W CB 1.180 29.666 29.460 -1.622 0.000 1.323 152 W HN 0.698 nan 8.180 nan 0.000 0.432 153 R N 4.104 124.479 120.500 -0.208 0.000 2.229 153 R HA 0.458 4.798 4.340 -0.001 0.000 0.328 153 R C 0.002 176.228 176.300 -0.124 0.000 1.009 153 R CA 0.221 56.262 56.100 -0.098 0.000 0.864 153 R CB 1.177 31.425 30.300 -0.087 0.000 1.085 153 R HN 0.449 nan 8.270 nan 0.000 0.453 154 T N -0.041 114.529 114.554 0.027 0.000 2.940 154 T HA 0.553 4.903 4.350 -0.001 0.000 0.288 154 T C -0.564 174.154 174.700 0.029 0.000 1.033 154 T CA -0.749 61.374 62.100 0.039 0.000 1.033 154 T CB 1.878 70.825 68.868 0.130 0.000 1.079 154 T HN 0.228 nan 8.240 nan 0.000 0.496 155 V N 2.831 122.760 119.914 0.024 0.000 2.483 155 V HA 0.534 4.654 4.120 -0.001 0.000 0.297 155 V C -0.813 175.301 176.094 0.033 0.000 1.027 155 V CA -0.768 61.548 62.300 0.026 0.000 0.855 155 V CB 1.149 32.981 31.823 0.016 0.000 0.995 155 V HN 0.835 nan 8.190 nan 0.000 0.424 156 L N 5.178 126.422 121.223 0.035 0.000 2.319 156 L HA 0.804 5.144 4.340 -0.001 0.000 0.267 156 L C -0.358 176.529 176.870 0.028 0.000 1.011 156 L CA -0.767 54.092 54.840 0.031 0.000 0.818 156 L CB 1.993 44.069 42.059 0.029 0.000 1.316 156 L HN 0.328 nan 8.230 nan 0.000 0.432 157 V N 2.029 121.957 119.914 0.024 0.000 2.656 157 V HA 0.476 4.596 4.120 -0.001 0.000 0.307 157 V C -0.414 175.685 176.094 0.008 0.000 1.051 157 V CA -0.450 61.868 62.300 0.029 0.000 0.893 157 V CB 2.268 34.115 31.823 0.041 0.000 0.999 157 V HN 0.510 nan 8.190 nan 0.000 0.426 158 I N 4.217 124.785 120.570 -0.003 0.000 2.297 158 I HA 0.400 4.570 4.170 -0.001 0.000 0.291 158 I C -0.450 175.685 176.117 0.030 0.000 1.033 158 I CA 0.138 61.399 61.300 -0.064 0.000 1.253 158 I CB 0.945 38.744 38.000 -0.335 0.000 1.396 158 I HN 0.516 nan 8.210 nan 0.000 0.476 159 D N 4.961 125.375 120.400 0.024 0.000 2.621 159 D HA 0.117 4.756 4.640 -0.001 0.000 0.274 159 D C 1.074 177.392 176.300 0.031 0.000 1.215 159 D CA -0.207 53.822 54.000 0.048 0.000 0.810 159 D CB 0.828 41.655 40.800 0.046 0.000 1.248 159 D HN 0.462 nan 8.370 nan 0.000 0.517 160 T N 0.687 115.257 114.554 0.026 0.000 2.578 160 T HA -0.337 4.013 4.350 -0.001 0.000 0.252 160 T C 1.849 176.563 174.700 0.023 0.000 1.192 160 T CA 2.643 64.755 62.100 0.021 0.000 1.143 160 T CB -0.233 68.656 68.868 0.034 0.000 0.848 160 T HN 0.514 nan 8.240 nan 0.000 0.450 161 A N 0.914 123.752 122.820 0.030 0.000 2.024 161 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 161 A C 2.026 179.623 177.584 0.022 0.000 1.164 161 A CA 1.671 53.723 52.037 0.025 0.000 0.643 161 A CB -0.362 18.654 19.000 0.028 0.000 0.806 161 A HN 0.579 nan 8.150 nan 0.000 0.451 162 K N -1.133 119.281 120.400 0.023 0.000 2.410 162 K HA 0.268 4.588 4.320 -0.001 0.000 0.200 162 K C 0.835 177.445 176.600 0.017 0.000 1.023 162 K CA 0.336 56.635 56.287 0.020 0.000 1.149 162 K CB -0.048 32.465 32.500 0.022 0.000 0.859 162 K HN 0.543 nan 8.250 nan 0.000 0.514 163 G N 2.710 111.519 108.800 0.015 0.000 2.321 163 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.287 163 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.287 163 G C -0.173 174.733 174.900 0.011 0.000 1.018 163 G CA 0.511 45.618 45.100 0.012 0.000 0.855 163 G HN 0.287 nan 8.290 nan 0.000 0.507 164 K N 0.177 120.583 120.400 0.011 0.000 2.180 164 K HA 0.332 4.652 4.320 -0.001 0.000 0.251 164 K C -1.824 174.776 176.600 0.000 0.000 1.014 164 K CA -1.430 54.864 56.287 0.011 0.000 0.913 164 K CB 0.226 32.736 32.500 0.017 0.000 1.008 164 K HN -0.068 nan 8.250 nan 0.000 0.490 165 P HA -0.211 nan 4.420 nan 0.000 0.193 165 P C -0.351 176.961 177.300 0.020 0.000 0.955 165 P CA 0.779 63.888 63.100 0.016 0.000 0.903 165 P CB -0.757 30.950 31.700 0.011 0.000 1.019 166 T N -0.791 113.778 114.554 0.025 0.000 2.828 166 T HA 0.117 4.467 4.350 -0.001 0.000 0.290 166 T C 1.205 175.926 174.700 0.034 0.000 1.019 166 T CA -0.499 61.616 62.100 0.025 0.000 1.031 166 T CB 0.819 69.702 68.868 0.024 0.000 1.001 166 T HN 0.126 nan 8.240 nan 0.000 0.531 167 D N 0.148 120.566 120.400 0.030 0.000 2.133 167 D HA -0.107 4.533 4.640 -0.001 0.000 0.195 167 D C 1.979 178.316 176.300 0.062 0.000 0.997 167 D CA 0.947 54.969 54.000 0.038 0.000 0.840 167 D CB -0.261 40.549 40.800 0.016 0.000 0.947 167 D HN 0.514 nan 8.370 nan 0.000 0.452 168 L N 0.419 121.673 121.223 0.052 0.000 2.012 168 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 168 L C 2.461 179.379 176.870 0.079 0.000 1.073 168 L CA 1.361 56.239 54.840 0.063 0.000 0.748 168 L CB -0.254 41.831 42.059 0.043 0.000 0.891 168 L HN 0.014 nan 8.230 nan 0.000 0.431 169 S N -0.076 115.663 115.700 0.065 0.000 2.368 169 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 169 S C 1.914 176.564 174.600 0.083 0.000 1.030 169 S CA 1.422 59.661 58.200 0.066 0.000 0.999 169 S CB -0.324 62.905 63.200 0.049 0.000 0.844 169 S HN 0.419 nan 8.310 nan 0.000 0.459 170 I N 0.359 120.983 120.570 0.090 0.000 2.179 170 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 170 I C 2.633 178.850 176.117 0.168 0.000 1.088 170 I CA 1.672 63.037 61.300 0.109 0.000 1.357 170 I CB -0.565 37.494 38.000 0.097 0.000 1.051 170 I HN 0.481 nan 8.210 nan 0.000 0.409 171 H N 0.171 119.281 119.070 0.067 0.000 2.482 171 H HA -0.127 4.428 4.556 -0.000 0.000 0.286 171 H C 2.134 177.545 175.328 0.140 0.000 1.017 171 H CA 0.989 57.094 56.048 0.095 0.000 1.322 171 H CB 0.493 30.286 29.762 0.052 0.000 1.426 171 H HN 0.232 nan 8.280 nan 0.000 0.546 172 E N 0.594 120.860 120.200 0.111 0.000 2.031 172 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 172 E C 2.071 178.732 176.600 0.102 0.000 0.994 172 E CA 2.156 58.613 56.400 0.094 0.000 0.800 172 E CB -0.578 29.178 29.700 0.093 0.000 0.752 172 E HN 0.225 nan 8.360 nan 0.000 0.447 173 T N 0.498 115.109 114.554 0.095 0.000 2.652 173 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 173 T C 1.812 176.546 174.700 0.057 0.000 1.039 173 T CA 2.182 64.340 62.100 0.096 0.000 1.153 173 T CB -0.723 68.194 68.868 0.083 0.000 0.863 173 T HN 0.400 nan 8.240 nan 0.000 0.428 174 A N 0.745 123.586 122.820 0.034 0.000 1.902 174 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 174 A C 2.197 179.738 177.584 -0.071 0.000 1.181 174 A CA 1.255 53.290 52.037 -0.004 0.000 0.623 174 A CB -0.986 18.066 19.000 0.086 0.000 0.818 174 A HN 0.750 nan 8.150 nan 0.000 0.443 175 W N 0.656 121.747 121.300 -0.348 0.000 2.409 175 W HA -0.093 4.568 4.660 0.002 0.000 0.299 175 W C 2.089 178.491 176.519 -0.195 0.000 1.203 175 W CA 1.421 58.563 57.345 -0.337 0.000 1.298 175 W CB -0.400 28.783 29.460 -0.461 0.000 1.127 175 W HN 0.384 nan 8.180 nan 0.000 0.528 176 G N 1.231 110.017 108.800 -0.024 0.000 2.418 176 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 176 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 176 G C 1.595 176.276 174.900 -0.364 0.000 1.158 176 G CA 1.060 46.110 45.100 -0.083 0.000 0.771 176 G HN 0.238 nan 8.290 nan 0.000 0.545 177 L N 0.647 121.715 121.223 -0.258 0.000 2.131 177 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 177 L C 3.332 180.005 176.870 -0.328 0.000 1.092 177 L CA 1.023 55.681 54.840 -0.303 0.000 0.759 177 L CB -0.249 41.737 42.059 -0.121 0.000 0.903 177 L HN 0.308 nan 8.230 nan 0.000 0.435 178 A N -0.538 122.035 122.820 -0.411 0.000 1.929 178 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 178 A C 2.394 179.640 177.584 -0.564 0.000 1.176 178 A CA 0.857 52.604 52.037 -0.484 0.000 0.628 178 A CB -0.259 18.408 19.000 -0.556 0.000 0.816 178 A HN 0.208 nan 8.150 nan 0.000 0.444 179 R N -1.277 118.833 120.500 -0.650 0.000 2.066 179 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 179 R C 2.129 178.160 176.300 -0.448 0.000 1.131 179 R CA 1.730 57.508 56.100 -0.535 0.000 0.955 179 R CB -1.182 28.842 30.300 -0.460 0.000 0.851 179 R HN 0.743 nan 8.270 nan 0.000 0.432 180 Y N 1.529 121.403 120.300 -0.711 0.000 2.069 180 Y HA -0.292 4.258 4.550 -0.001 0.000 0.278 180 Y C 2.234 177.870 175.900 -0.440 0.000 1.175 180 Y CA 1.681 59.328 58.100 -0.755 0.000 1.134 180 Y CB -0.700 36.889 38.460 -1.452 0.000 0.965 180 Y HN 0.067 nan 8.280 nan 0.000 0.498 181 A N 0.144 122.407 122.820 -0.928 0.000 1.933 181 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 181 A C 2.458 179.720 177.584 -0.536 0.000 1.175 181 A CA 2.421 53.929 52.037 -0.880 0.000 0.628 181 A CB -1.352 17.329 19.000 -0.532 0.000 0.814 181 A HN 0.696 nan 8.150 nan 0.000 0.444 182 S N -0.521 114.928 115.700 -0.418 0.000 2.436 182 S HA 0.029 4.498 4.470 -0.001 0.000 0.228 182 S C 1.765 176.217 174.600 -0.246 0.000 1.014 182 S CA 1.073 59.097 58.200 -0.292 0.000 0.950 182 S CB -0.553 62.487 63.200 -0.267 0.000 0.784 182 S HN 0.448 nan 8.310 nan 0.000 0.504 183 I N 1.175 121.585 120.570 -0.266 0.000 2.333 183 I HA -0.103 4.066 4.170 -0.001 0.000 0.246 183 I C 2.542 178.561 176.117 -0.163 0.000 1.106 183 I CA 0.508 61.700 61.300 -0.181 0.000 1.411 183 I CB -0.539 37.378 38.000 -0.139 0.000 1.082 183 I HN 0.361 nan 8.210 nan 0.000 0.420 184 C N 0.512 119.670 119.300 -0.237 0.000 2.386 184 C HA -0.225 4.235 4.460 -0.001 0.000 0.279 184 C C 2.873 177.778 174.990 -0.142 0.000 1.208 184 C CA 1.112 60.021 59.018 -0.181 0.000 1.747 184 C CB -1.166 26.382 27.740 -0.320 0.000 2.046 184 C HN 0.509 nan 8.230 nan 0.000 0.453 185 Q N -0.141 119.550 119.800 -0.181 0.000 2.135 185 Q HA -0.292 4.047 4.340 -0.001 0.000 0.204 185 Q C 2.253 178.184 176.000 -0.115 0.000 0.981 185 Q CA 1.715 57.439 55.803 -0.132 0.000 0.856 185 Q CB -0.392 28.260 28.738 -0.144 0.000 0.902 185 Q HN 0.742 nan 8.270 nan 0.000 0.425 186 Q N 0.930 120.656 119.800 -0.123 0.000 2.170 186 Q HA -0.149 4.191 4.340 -0.001 0.000 0.203 186 Q C 0.295 176.226 176.000 -0.114 0.000 0.976 186 Q CA 1.282 57.020 55.803 -0.108 0.000 0.858 186 Q CB 0.152 28.829 28.738 -0.102 0.000 0.907 186 Q HN 0.374 nan 8.270 nan 0.000 0.433 187 N N -0.071 118.561 118.700 -0.113 0.000 2.320 187 N HA 0.184 4.924 4.740 -0.001 0.000 0.237 187 N C -1.000 174.414 175.510 -0.160 0.000 1.129 187 N CA -0.141 52.831 53.050 -0.129 0.000 0.854 187 N CB 0.544 38.981 38.487 -0.082 0.000 1.083 187 N HN 0.124 nan 8.380 nan 0.000 0.504 188 R N -0.107 120.305 120.500 -0.146 0.000 3.656 188 R HA -0.145 4.194 4.340 -0.001 0.000 0.297 188 R C -1.064 175.275 176.300 0.064 0.000 1.166 188 R CA 0.504 56.526 56.100 -0.129 0.000 0.799 188 R CB -2.248 27.793 30.300 -0.431 0.000 1.285 188 R HN 0.311 nan 8.270 nan 0.000 0.477 189 L N 0.521 121.776 121.223 0.054 0.000 2.362 189 L HA 0.454 4.794 4.340 -0.001 0.000 0.275 189 L C 0.558 177.459 176.870 0.052 0.000 0.998 189 L CA -1.170 53.736 54.840 0.111 0.000 0.820 189 L CB 2.221 44.348 42.059 0.113 0.000 1.270 189 L HN -0.200 nan 8.230 nan 0.000 0.415 190 V N 4.908 124.886 119.914 0.107 0.000 2.446 190 V HA 0.122 4.242 4.120 -0.001 0.000 0.276 190 V C -1.965 174.177 176.094 0.080 0.000 1.030 190 V CA -0.999 61.339 62.300 0.064 0.000 1.033 190 V CB 0.677 32.541 31.823 0.069 0.000 0.993 190 V HN 0.554 nan 8.190 nan 0.000 0.477 191 P HA 0.376 nan 4.420 nan 0.000 0.293 191 P C -0.468 176.883 177.300 0.086 0.000 1.300 191 P CA -0.337 62.730 63.100 -0.055 0.000 0.792 191 P CB 0.735 32.145 31.700 -0.484 0.000 0.925 192 I N 3.544 124.265 120.570 0.252 0.000 2.322 192 I HA 0.127 4.297 4.170 -0.001 0.000 0.292 192 I C 0.148 176.412 176.117 0.245 0.000 1.060 192 I CA -0.709 60.701 61.300 0.184 0.000 1.309 192 I CB 0.943 39.054 38.000 0.185 0.000 1.415 192 I HN -0.003 nan 8.210 nan 0.000 0.492 193 V N 7.000 126.987 119.914 0.120 0.000 2.353 193 V HA 0.135 4.255 4.120 -0.001 0.000 0.264 193 V C 0.390 176.503 176.094 0.031 0.000 1.049 193 V CA -0.327 62.030 62.300 0.096 0.000 0.896 193 V CB 0.828 32.608 31.823 -0.072 0.000 1.025 193 V HN 0.698 nan 8.190 nan 0.000 0.475 194 E N 8.296 128.537 120.200 0.070 0.000 2.121 194 E HA 0.362 4.712 4.350 -0.001 0.000 0.255 194 E C -2.586 174.047 176.600 0.054 0.000 0.906 194 E CA -2.007 54.423 56.400 0.050 0.000 0.745 194 E CB 1.776 31.512 29.700 0.059 0.000 1.155 194 E HN 0.432 nan 8.360 nan 0.000 0.424 195 P HA 0.192 nan 4.420 nan 0.000 0.227 195 P C -0.832 176.493 177.300 0.042 0.000 1.815 195 P CA -0.357 62.765 63.100 0.038 0.000 1.134 195 P CB 0.245 31.956 31.700 0.018 0.000 1.795 196 E N 3.477 123.705 120.200 0.047 0.000 2.265 196 E HA 0.141 4.491 4.350 -0.001 0.000 0.272 196 E C -0.292 176.334 176.600 0.044 0.000 1.067 196 E CA -0.393 56.038 56.400 0.053 0.000 0.900 196 E CB 0.330 30.064 29.700 0.057 0.000 1.017 196 E HN 0.396 nan 8.360 nan 0.000 0.431 197 I N 6.797 127.390 120.570 0.039 0.000 2.301 197 I HA 0.100 4.269 4.170 -0.001 0.000 0.292 197 I C 0.413 176.545 176.117 0.025 0.000 1.046 197 I CA -0.461 60.853 61.300 0.023 0.000 1.282 197 I CB 0.425 38.427 38.000 0.005 0.000 1.409 197 I HN 0.441 nan 8.210 nan 0.000 0.484 198 L N 5.209 126.453 121.223 0.035 0.000 2.483 198 L HA 0.068 4.408 4.340 -0.001 0.000 0.275 198 L C 1.435 178.314 176.870 0.015 0.000 1.220 198 L CA 0.088 54.956 54.840 0.047 0.000 0.833 198 L CB 0.617 42.724 42.059 0.080 0.000 1.102 198 L HN 0.718 nan 8.230 nan 0.000 0.490 199 A N 0.937 123.691 122.820 -0.111 0.000 2.307 199 A HA 0.053 4.373 4.320 -0.001 0.000 0.218 199 A C 0.358 177.741 177.584 -0.336 0.000 1.228 199 A CA -0.275 51.540 52.037 -0.370 0.000 0.857 199 A CB -0.476 17.940 19.000 -0.973 0.000 0.897 199 A HN 0.757 nan 8.150 nan 0.000 0.495 200 D N 0.824 121.253 120.400 0.048 0.000 2.455 200 D HA 0.408 5.048 4.640 -0.001 0.000 0.241 200 D C 0.779 177.157 176.300 0.130 0.000 1.138 200 D CA 1.697 55.826 54.000 0.215 0.000 0.877 200 D CB 0.978 41.905 40.800 0.210 0.000 1.187 200 D HN 0.536 nan 8.370 nan 0.000 0.451 201 G N 2.820 111.668 108.800 0.081 0.000 2.434 201 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.671 201 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.671 201 G C -2.805 172.023 174.900 -0.121 0.000 1.280 201 G CA -0.723 44.394 45.100 0.029 0.000 0.975 201 G HN 0.373 nan 8.290 nan 0.000 0.510 202 P HA 0.199 nan 4.420 nan 0.000 0.290 202 P C 0.366 177.609 177.300 -0.094 0.000 1.519 202 P CA -0.119 62.924 63.100 -0.094 0.000 1.189 202 P CB -0.298 31.395 31.700 -0.013 0.000 1.569 203 H N -0.385 118.690 119.070 0.008 0.000 2.690 203 H HA 0.329 4.885 4.556 -0.000 0.000 0.365 203 H C 0.111 175.440 175.328 0.001 0.000 1.142 203 H CA -0.330 55.720 56.048 0.004 0.000 1.417 203 H CB 0.370 30.132 29.762 -0.001 0.000 1.446 203 H HN -0.024 nan 8.280 nan 0.000 0.599 204 S N 2.000 117.793 115.700 0.155 0.000 2.600 204 S HA 0.024 4.494 4.470 -0.001 0.000 0.265 204 S C 1.464 176.161 174.600 0.161 0.000 1.325 204 S CA -0.559 57.703 58.200 0.104 0.000 1.002 204 S CB 0.770 64.016 63.200 0.077 0.000 0.921 204 S HN 0.785 nan 8.310 nan 0.000 0.554 205 I N 0.489 121.120 120.570 0.102 0.000 2.361 205 I HA -0.167 4.003 4.170 -0.001 0.000 0.251 205 I C 2.044 178.214 176.117 0.090 0.000 1.133 205 I CA 1.612 62.972 61.300 0.099 0.000 1.413 205 I CB -0.230 37.813 38.000 0.072 0.000 1.073 205 I HN 0.779 nan 8.210 nan 0.000 0.424 206 E N 0.066 120.315 120.200 0.082 0.000 2.072 206 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 206 E C 2.142 178.772 176.600 0.050 0.000 0.985 206 E CA 1.451 57.892 56.400 0.070 0.000 0.801 206 E CB -0.224 29.517 29.700 0.067 0.000 0.750 206 E HN 0.352 nan 8.360 nan 0.000 0.452 207 V N 0.564 120.509 119.914 0.052 0.000 2.343 207 V HA -0.320 3.800 4.120 -0.001 0.000 0.247 207 V C 2.424 178.487 176.094 -0.052 0.000 1.051 207 V CA 1.674 63.979 62.300 0.009 0.000 1.036 207 V CB -0.573 31.260 31.823 0.018 0.000 0.654 207 V HN 0.541 nan 8.190 nan 0.000 0.451 208 C N 0.527 119.800 119.300 -0.044 0.000 2.413 208 C HA -0.169 4.291 4.460 -0.001 0.000 0.276 208 C C 3.089 178.062 174.990 -0.029 0.000 1.248 208 C CA 0.997 59.965 59.018 -0.083 0.000 1.742 208 C CB -1.269 26.483 27.740 0.021 0.000 2.017 208 C HN 0.590 nan 8.230 nan 0.000 0.481 209 A N -0.049 122.775 122.820 0.008 0.000 1.877 209 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 209 A C 2.347 179.935 177.584 0.006 0.000 1.186 209 A CA 2.371 54.415 52.037 0.013 0.000 0.620 209 A CB -0.926 18.093 19.000 0.031 0.000 0.822 209 A HN 0.489 nan 8.150 nan 0.000 0.443 210 V N -0.309 119.608 119.914 0.005 0.000 2.287 210 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 210 V C 2.556 178.648 176.094 -0.004 0.000 1.053 210 V CA 2.117 64.420 62.300 0.005 0.000 1.027 210 V CB -0.900 30.926 31.823 0.005 0.000 0.646 210 V HN 0.381 nan 8.190 nan 0.000 0.447 211 V N -0.161 119.738 119.914 -0.026 0.000 2.323 211 V HA -0.219 3.901 4.120 -0.001 0.000 0.244 211 V C 2.567 178.656 176.094 -0.009 0.000 1.041 211 V CA 2.435 64.718 62.300 -0.030 0.000 1.025 211 V CB -1.095 30.683 31.823 -0.074 0.000 0.656 211 V HN 0.610 nan 8.190 nan 0.000 0.451 212 T N -0.505 114.043 114.554 -0.010 0.000 2.759 212 T HA -0.304 4.046 4.350 -0.001 0.000 0.269 212 T C 1.888 176.605 174.700 0.028 0.000 1.042 212 T CA 1.922 64.029 62.100 0.012 0.000 1.140 212 T CB -0.242 68.635 68.868 0.015 0.000 0.864 212 T HN 0.523 nan 8.240 nan 0.000 0.455 213 Q N 0.809 120.622 119.800 0.022 0.000 2.079 213 Q HA -0.123 4.217 4.340 -0.001 0.000 0.200 213 Q C 2.395 178.421 176.000 0.042 0.000 0.974 213 Q CA 1.388 57.208 55.803 0.029 0.000 0.840 213 Q CB -0.067 28.682 28.738 0.019 0.000 0.898 213 Q HN 0.459 nan 8.270 nan 0.000 0.430 214 K N -0.370 120.051 120.400 0.035 0.000 2.026 214 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 214 K C 1.963 178.599 176.600 0.059 0.000 1.048 214 K CA 1.423 57.736 56.287 0.042 0.000 0.929 214 K CB -0.027 32.490 32.500 0.029 0.000 0.713 214 K HN 0.102 nan 8.250 nan 0.000 0.439 215 V N 1.989 121.935 119.914 0.053 0.000 2.287 215 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 215 V C 2.408 178.556 176.094 0.089 0.000 1.053 215 V CA 1.755 64.094 62.300 0.064 0.000 1.027 215 V CB -0.395 31.456 31.823 0.047 0.000 0.646 215 V HN 0.357 nan 8.190 nan 0.000 0.447 216 L N -0.238 121.048 121.223 0.104 0.000 2.046 216 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 216 L C 2.654 179.683 176.870 0.264 0.000 1.077 216 L CA 1.697 56.648 54.840 0.185 0.000 0.747 216 L CB -0.627 41.539 42.059 0.179 0.000 0.896 216 L HN 0.355 nan 8.230 nan 0.000 0.432 217 S N -0.910 114.891 115.700 0.168 0.000 2.370 217 S HA -0.264 4.205 4.470 -0.001 0.000 0.226 217 S C 2.100 176.804 174.600 0.172 0.000 1.033 217 S CA 1.574 59.867 58.200 0.155 0.000 1.011 217 S CB -0.676 62.579 63.200 0.092 0.000 0.852 217 S HN 0.536 nan 8.310 nan 0.000 0.457 218 C N 1.255 120.643 119.300 0.146 0.000 2.446 218 C HA 0.005 4.465 4.460 -0.001 0.000 0.277 218 C C 2.646 177.731 174.990 0.158 0.000 1.275 218 C CA 0.604 59.717 59.018 0.158 0.000 1.727 218 C CB -1.301 26.529 27.740 0.151 0.000 2.010 218 C HN 0.409 nan 8.230 nan 0.000 0.486 219 V N 0.246 120.218 119.914 0.097 0.000 2.255 219 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 219 V C 2.157 178.185 176.094 -0.110 0.000 1.051 219 V CA 2.490 64.765 62.300 -0.041 0.000 1.018 219 V CB -0.863 30.866 31.823 -0.157 0.000 0.641 219 V HN 0.511 nan 8.190 nan 0.000 0.445 220 F N 0.340 120.303 119.950 0.021 0.000 2.234 220 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 220 F C 2.343 178.161 175.800 0.031 0.000 1.087 220 F CA 1.730 59.735 58.000 0.009 0.000 1.340 220 F CB -0.407 38.594 39.000 0.002 0.000 1.031 220 F HN 0.073 nan 8.300 nan 0.000 0.500 221 K N 1.216 121.743 120.400 0.212 0.000 2.026 221 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 221 K C 2.070 178.768 176.600 0.163 0.000 1.048 221 K CA 1.642 58.032 56.287 0.172 0.000 0.929 221 K CB -0.853 31.746 32.500 0.165 0.000 0.713 221 K HN 0.112 nan 8.250 nan 0.000 0.439 222 A N 0.456 123.374 122.820 0.163 0.000 1.902 222 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 222 A C 2.024 179.575 177.584 -0.056 0.000 1.181 222 A CA 1.629 53.743 52.037 0.128 0.000 0.623 222 A CB -0.664 18.384 19.000 0.080 0.000 0.818 222 A HN 0.281 nan 8.150 nan 0.000 0.443 223 L N 0.094 121.260 121.223 -0.096 0.000 2.042 223 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 223 L C 2.763 179.594 176.870 -0.065 0.000 1.076 223 L CA 1.872 56.627 54.840 -0.142 0.000 0.749 223 L CB -0.986 40.970 42.059 -0.172 0.000 0.893 223 L HN 0.445 nan 8.230 nan 0.000 0.432 224 Q N -0.749 119.064 119.800 0.021 0.000 2.119 224 Q HA -0.218 4.122 4.340 -0.001 0.000 0.201 224 Q C 2.182 178.205 176.000 0.037 0.000 0.972 224 Q CA 1.099 56.928 55.803 0.043 0.000 0.847 224 Q CB -0.221 28.567 28.738 0.083 0.000 0.903 224 Q HN 0.474 nan 8.270 nan 0.000 0.433 225 E N 1.504 121.742 120.200 0.064 0.000 2.049 225 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 225 E C 1.277 177.891 176.600 0.023 0.000 1.007 225 E CA 1.458 57.922 56.400 0.106 0.000 0.809 225 E CB -0.135 29.713 29.700 0.246 0.000 0.749 225 E HN 0.342 nan 8.360 nan 0.000 0.450 226 N N -1.358 117.275 118.700 -0.112 0.000 2.461 226 N HA 0.122 4.861 4.740 -0.001 0.000 0.188 226 N C 0.307 175.736 175.510 -0.134 0.000 1.134 226 N CA 0.704 53.635 53.050 -0.200 0.000 0.878 226 N CB 0.919 39.162 38.487 -0.407 0.000 0.972 226 N HN 0.262 nan 8.380 nan 0.000 0.456 227 G N -0.293 108.459 108.800 -0.079 0.000 2.160 227 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 227 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 227 G C -0.143 174.710 174.900 -0.078 0.000 1.022 227 G CA -0.084 44.982 45.100 -0.057 0.000 0.741 227 G HN 0.162 nan 8.290 nan 0.000 0.508 228 V N 0.911 120.765 119.914 -0.100 0.000 2.521 228 V HA 0.330 4.450 4.120 -0.001 0.000 0.286 228 V C 1.060 177.116 176.094 -0.063 0.000 1.034 228 V CA -0.192 62.039 62.300 -0.115 0.000 1.045 228 V CB 1.438 33.165 31.823 -0.160 0.000 0.974 228 V HN 0.480 nan 8.190 nan 0.000 0.480 229 L N 6.318 127.504 121.223 -0.062 0.000 2.385 229 L HA 0.221 4.561 4.340 -0.001 0.000 0.281 229 L C 0.989 177.848 176.870 -0.019 0.000 1.106 229 L CA 0.637 55.458 54.840 -0.032 0.000 0.856 229 L CB 0.209 42.245 42.059 -0.037 0.000 1.186 229 L HN 0.589 nan 8.230 nan 0.000 0.453 230 L N 2.819 124.053 121.223 0.018 0.000 2.131 230 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 230 L C 1.755 178.646 176.870 0.035 0.000 1.092 230 L CA 0.958 55.830 54.840 0.053 0.000 0.759 230 L CB -0.235 41.891 42.059 0.112 0.000 0.903 230 L HN 0.682 nan 8.230 nan 0.000 0.435 231 E N 0.221 120.433 120.200 0.021 0.000 2.204 231 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 231 E C 1.670 178.266 176.600 -0.006 0.000 0.990 231 E CA 1.102 57.509 56.400 0.012 0.000 0.821 231 E CB -0.183 29.521 29.700 0.007 0.000 0.750 231 E HN 0.409 nan 8.360 nan 0.000 0.477 232 G N -0.691 108.099 108.800 -0.018 0.000 3.959 232 G HA2 0.536 4.495 3.960 -0.001 0.000 0.298 232 G HA3 0.536 4.495 3.960 -0.001 0.000 0.298 232 G C -0.342 174.532 174.900 -0.043 0.000 1.211 232 G CA 0.274 45.357 45.100 -0.030 0.000 1.001 232 G HN 0.248 nan 8.290 nan 0.000 0.561 233 A N -0.054 122.743 122.820 -0.039 0.000 2.556 233 A HA 0.870 5.189 4.320 -0.001 0.000 0.294 233 A C -1.344 176.212 177.584 -0.047 0.000 1.091 233 A CA -0.549 51.456 52.037 -0.052 0.000 0.704 233 A CB 1.535 20.493 19.000 -0.071 0.000 1.300 233 A HN 0.209 nan 8.150 nan 0.000 0.406 234 L N 0.563 121.752 121.223 -0.057 0.000 2.371 234 L HA 0.636 4.976 4.340 -0.001 0.000 0.262 234 L C -1.306 175.516 176.870 -0.080 0.000 1.006 234 L CA -0.944 53.848 54.840 -0.079 0.000 0.818 234 L CB 2.113 44.106 42.059 -0.110 0.000 1.354 234 L HN 0.690 nan 8.230 nan 0.000 0.415 235 L N 2.318 123.470 121.223 -0.118 0.000 2.322 235 L HA 0.428 4.768 4.340 -0.001 0.000 0.281 235 L C -0.439 176.329 176.870 -0.171 0.000 1.014 235 L CA -0.096 54.667 54.840 -0.127 0.000 0.815 235 L CB 1.328 43.328 42.059 -0.098 0.000 1.247 235 L HN 0.504 nan 8.230 nan 0.000 0.421 236 K N 6.851 127.188 120.400 -0.104 0.000 2.533 236 K HA 0.506 4.826 4.320 -0.001 0.000 0.207 236 K C -2.702 173.882 176.600 -0.027 0.000 1.052 236 K CA -1.594 54.646 56.287 -0.078 0.000 1.030 236 K CB 0.748 33.246 32.500 -0.004 0.000 1.522 236 K HN 0.373 nan 8.250 nan 0.000 0.543 237 P HA 0.131 nan 4.420 nan 0.000 0.283 237 P C -1.087 176.318 177.300 0.175 0.000 1.278 237 P CA -0.631 62.496 63.100 0.045 0.000 0.834 237 P CB 0.760 32.471 31.700 0.019 0.000 1.150 238 N N 1.364 120.157 118.700 0.155 0.000 2.479 238 N HA 0.064 4.803 4.740 -0.001 0.000 0.257 238 N C 0.176 175.813 175.510 0.212 0.000 1.232 238 N CA -0.066 53.085 53.050 0.169 0.000 0.920 238 N CB 0.256 38.795 38.487 0.088 0.000 1.105 238 N HN 0.384 nan 8.380 nan 0.000 0.444 239 M N 0.693 120.376 119.600 0.138 0.000 2.232 239 M HA 0.060 4.539 4.480 -0.001 0.000 0.321 239 M C -0.002 176.298 176.300 0.000 0.000 1.101 239 M CA -0.447 54.837 55.300 -0.028 0.000 1.181 239 M CB 0.753 33.240 32.600 -0.188 0.000 1.432 239 M HN 0.241 nan 8.290 nan 0.000 0.457 240 V N 2.350 122.255 119.914 -0.016 0.000 2.356 240 V HA 0.194 4.314 4.120 -0.001 0.000 0.258 240 V C 0.458 176.554 176.094 0.003 0.000 1.065 240 V CA -0.154 62.149 62.300 0.005 0.000 0.935 240 V CB -0.146 31.683 31.823 0.010 0.000 1.061 240 V HN 0.985 nan 8.190 nan 0.000 0.484 241 T N 2.577 117.135 114.554 0.008 0.000 2.930 241 T HA 0.850 5.200 4.350 -0.001 0.000 0.290 241 T C 0.136 174.854 174.700 0.030 0.000 1.052 241 T CA -0.235 61.866 62.100 0.001 0.000 1.017 241 T CB 1.987 70.832 68.868 -0.039 0.000 1.137 241 T HN 0.766 nan 8.240 nan 0.000 0.511 242 A N 0.914 123.739 122.820 0.010 0.000 2.364 242 A HA 0.632 4.952 4.320 -0.001 0.000 0.258 242 A C 1.060 178.532 177.584 -0.188 0.000 1.131 242 A CA -0.058 51.970 52.037 -0.016 0.000 0.800 242 A CB -0.939 18.045 19.000 -0.027 0.000 1.086 242 A HN 1.407 nan 8.150 nan 0.000 0.508 243 G N -2.232 106.280 108.800 -0.479 0.000 2.527 243 G HA2 0.355 4.314 3.960 -0.001 0.000 0.248 243 G HA3 0.355 4.314 3.960 -0.001 0.000 0.248 243 G C 0.263 174.993 174.900 -0.283 0.000 1.231 243 G CA -0.131 44.535 45.100 -0.725 0.000 0.838 243 G HN 0.570 nan 8.290 nan 0.000 0.570 244 Y N 0.082 120.286 120.300 -0.160 0.000 2.241 244 Y HA -0.087 4.462 4.550 -0.001 0.000 0.286 244 Y C 2.388 178.242 175.900 -0.077 0.000 1.166 244 Y CA 1.336 59.387 58.100 -0.082 0.000 1.203 244 Y CB 0.021 38.452 38.460 -0.047 0.000 0.977 244 Y HN 0.427 nan 8.280 nan 0.000 0.529 245 E N -0.964 119.267 120.200 0.051 0.000 2.296 245 E HA 0.163 4.512 4.350 -0.001 0.000 0.196 245 E C -0.044 176.544 176.600 -0.020 0.000 1.143 245 E CA -0.091 56.317 56.400 0.013 0.000 1.145 245 E CB -0.960 28.743 29.700 0.005 0.000 1.215 245 E HN 0.246 nan 8.360 nan 0.000 0.447 246 C N 0.522 119.807 119.300 -0.025 0.000 2.865 246 C HA -0.183 4.276 4.460 -0.001 0.000 0.254 246 C C 1.298 176.276 174.990 -0.020 0.000 1.239 246 C CA 0.847 59.854 59.018 -0.018 0.000 2.512 246 C CB -2.781 24.962 27.740 0.005 0.000 1.556 246 C HN 0.481 nan 8.230 nan 0.000 0.433 247 T N 0.513 115.046 114.554 -0.035 0.000 4.657 247 T HA 0.309 4.659 4.350 -0.001 0.000 0.215 247 T C 0.874 175.574 174.700 -0.000 0.000 0.756 247 T CA 1.426 63.517 62.100 -0.014 0.000 1.395 247 T CB -0.888 67.974 68.868 -0.012 0.000 1.396 247 T HN 2.487 nan 8.240 nan 0.000 0.898 248 A N 2.178 124.999 122.820 0.001 0.000 1.641 248 A HA -0.151 4.169 4.320 -0.001 0.000 0.211 248 A C 0.273 177.861 177.584 0.006 0.000 1.300 248 A CA 0.476 52.516 52.037 0.005 0.000 0.653 248 A CB -1.664 17.341 19.000 0.008 0.000 1.164 248 A HN 0.801 nan 8.150 nan 0.000 0.206 249 K N 2.019 122.423 120.400 0.006 0.000 2.367 249 K HA 0.211 4.531 4.320 -0.001 0.000 0.275 249 K C 1.319 177.926 176.600 0.011 0.000 1.125 249 K CA 1.073 57.365 56.287 0.008 0.000 1.133 249 K CB 0.093 32.599 32.500 0.010 0.000 0.875 249 K HN 0.985 nan 8.250 nan 0.000 0.467 250 T N 0.458 115.020 114.554 0.013 0.000 2.788 250 T HA 0.187 4.537 4.350 -0.001 0.000 0.287 250 T C 0.623 175.335 174.700 0.020 0.000 1.007 250 T CA -0.780 61.331 62.100 0.019 0.000 1.005 250 T CB 1.105 69.989 68.868 0.027 0.000 1.012 250 T HN 0.555 nan 8.240 nan 0.000 0.530 251 T N -2.102 112.466 114.554 0.024 0.000 2.881 251 T HA 0.310 4.660 4.350 -0.001 0.000 0.278 251 T C 1.391 176.110 174.700 0.032 0.000 0.982 251 T CA -0.159 61.956 62.100 0.025 0.000 0.989 251 T CB 0.868 69.749 68.868 0.022 0.000 1.058 251 T HN 0.716 nan 8.240 nan 0.000 0.529 252 T N -0.333 114.240 114.554 0.032 0.000 2.915 252 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 252 T C 1.858 176.589 174.700 0.052 0.000 1.071 252 T CA 1.506 63.628 62.100 0.037 0.000 1.132 252 T CB -0.558 68.333 68.868 0.038 0.000 0.878 252 T HN 0.663 nan 8.240 nan 0.000 0.479 253 Q N 0.827 120.660 119.800 0.055 0.000 2.124 253 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 253 Q C 2.075 178.138 176.000 0.106 0.000 0.977 253 Q CA 1.813 57.660 55.803 0.073 0.000 0.850 253 Q CB -0.137 28.630 28.738 0.047 0.000 0.901 253 Q HN 0.497 nan 8.270 nan 0.000 0.429 254 D N -0.805 119.647 120.400 0.086 0.000 2.149 254 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 254 D C 1.864 178.239 176.300 0.126 0.000 0.972 254 D CA 0.700 54.771 54.000 0.118 0.000 0.835 254 D CB -0.100 40.746 40.800 0.076 0.000 0.966 254 D HN 0.052 nan 8.370 nan 0.000 0.476 255 V N 1.111 121.067 119.914 0.071 0.000 2.287 255 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 255 V C 2.551 178.661 176.094 0.027 0.000 1.053 255 V CA 2.156 64.475 62.300 0.032 0.000 1.027 255 V CB -1.069 30.753 31.823 -0.002 0.000 0.646 255 V HN 0.252 nan 8.190 nan 0.000 0.447 256 G N -1.150 107.684 108.800 0.056 0.000 2.418 256 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 256 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 256 G C 1.546 176.511 174.900 0.108 0.000 1.158 256 G CA 1.043 46.181 45.100 0.064 0.000 0.771 256 G HN 0.491 nan 8.290 nan 0.000 0.545 257 F N 0.989 120.965 119.950 0.043 0.000 2.098 257 F HA 0.132 4.659 4.527 -0.001 0.000 0.294 257 F C 2.395 178.229 175.800 0.056 0.000 1.107 257 F CA 1.080 59.116 58.000 0.059 0.000 1.234 257 F CB -0.285 38.745 39.000 0.050 0.000 1.002 257 F HN 0.026 nan 8.300 nan 0.000 0.472 258 L N -0.158 121.084 121.223 0.031 0.000 2.201 258 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 258 L C 2.264 179.070 176.870 -0.107 0.000 1.105 258 L CA 1.624 56.426 54.840 -0.063 0.000 0.775 258 L CB -0.947 41.178 42.059 0.108 0.000 0.913 258 L HN 0.192 nan 8.230 nan 0.000 0.440 259 T N -1.194 113.318 114.554 -0.070 0.000 2.737 259 T HA -0.135 4.215 4.350 -0.001 0.000 0.265 259 T C 1.992 176.663 174.700 -0.050 0.000 1.038 259 T CA 1.308 63.376 62.100 -0.052 0.000 1.144 259 T CB -0.217 68.591 68.868 -0.100 0.000 0.866 259 T HN 0.038 nan 8.240 nan 0.000 0.434 260 V N 1.478 121.344 119.914 -0.078 0.000 2.343 260 V HA -0.151 3.969 4.120 -0.001 0.000 0.247 260 V C 2.665 178.717 176.094 -0.070 0.000 1.051 260 V CA 1.629 63.909 62.300 -0.033 0.000 1.036 260 V CB -0.607 31.237 31.823 0.035 0.000 0.654 260 V HN 0.353 nan 8.190 nan 0.000 0.451 261 R N -0.038 120.292 120.500 -0.283 0.000 2.080 261 R HA -0.189 4.151 4.340 -0.001 0.000 0.236 261 R C 2.376 178.614 176.300 -0.102 0.000 1.137 261 R CA 2.298 58.230 56.100 -0.279 0.000 0.943 261 R CB -0.613 29.376 30.300 -0.517 0.000 0.846 261 R HN 0.518 nan 8.270 nan 0.000 0.431 262 T N 1.606 116.106 114.554 -0.090 0.000 2.759 262 T HA -0.120 4.230 4.350 -0.001 0.000 0.269 262 T C 1.782 176.468 174.700 -0.023 0.000 1.042 262 T CA 1.293 63.371 62.100 -0.036 0.000 1.140 262 T CB -0.087 68.768 68.868 -0.021 0.000 0.864 262 T HN 0.194 nan 8.240 nan 0.000 0.455 263 L N 0.186 121.390 121.223 -0.032 0.000 2.072 263 L HA 0.006 4.345 4.340 -0.001 0.000 0.205 263 L C 2.866 179.780 176.870 0.073 0.000 1.079 263 L CA 1.189 55.965 54.840 -0.107 0.000 0.752 263 L CB -0.421 41.474 42.059 -0.273 0.000 0.906 263 L HN 0.136 nan 8.230 nan 0.000 0.436 264 R N -0.166 120.478 120.500 0.241 0.000 2.152 264 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 264 R C 2.222 178.603 176.300 0.135 0.000 1.117 264 R CA 0.860 57.138 56.100 0.297 0.000 0.981 264 R CB -0.141 30.264 30.300 0.176 0.000 0.870 264 R HN 0.374 nan 8.270 nan 0.000 0.451 265 R N -0.350 120.187 120.500 0.061 0.000 2.240 265 R HA -0.001 4.339 4.340 -0.001 0.000 0.203 265 R C 1.537 177.837 176.300 0.001 0.000 1.011 265 R CA 1.564 57.679 56.100 0.026 0.000 1.007 265 R CB 0.277 30.585 30.300 0.014 0.000 0.911 265 R HN 0.327 nan 8.270 nan 0.000 0.468 266 T N -4.118 110.418 114.554 -0.030 0.000 2.993 266 T HA 0.187 4.537 4.350 -0.001 0.000 0.260 266 T C 0.432 174.929 174.700 -0.337 0.000 0.939 266 T CA -0.244 61.793 62.100 -0.105 0.000 0.886 266 T CB 0.452 69.294 68.868 -0.043 0.000 1.209 266 T HN -0.170 nan 8.240 nan 0.000 0.518 267 V N 4.117 123.846 119.914 -0.309 0.000 2.328 267 V HA 0.467 4.587 4.120 -0.001 0.000 0.278 267 V C -2.640 173.406 176.094 -0.079 0.000 1.021 267 V CA -2.206 59.757 62.300 -0.562 0.000 0.838 267 V CB 1.026 32.445 31.823 -0.674 0.000 0.999 267 V HN 0.199 nan 8.190 nan 0.000 0.447 268 P HA 0.165 nan 4.420 nan 0.000 0.268 268 P C -1.906 175.527 177.300 0.221 0.000 1.205 268 P CA -1.337 61.773 63.100 0.017 0.000 0.771 268 P CB 0.257 31.927 31.700 -0.049 0.000 0.858 269 P HA -0.144 nan 4.420 nan 0.000 0.228 269 P C 0.982 178.356 177.300 0.124 0.000 1.151 269 P CA 1.072 64.216 63.100 0.072 0.000 0.770 269 P CB -0.285 31.334 31.700 -0.135 0.000 0.786 270 A N 0.212 123.090 122.820 0.096 0.000 2.019 270 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 270 A C 1.345 178.994 177.584 0.107 0.000 1.164 270 A CA 0.502 52.585 52.037 0.076 0.000 0.644 270 A CB -1.098 17.934 19.000 0.054 0.000 0.805 270 A HN 0.185 nan 8.150 nan 0.000 0.449 271 L N 1.749 123.069 121.223 0.162 0.000 2.530 271 L HA 0.109 4.449 4.340 -0.001 0.000 0.273 271 L C -1.360 175.615 176.870 0.176 0.000 1.141 271 L CA -1.175 53.752 54.840 0.144 0.000 0.905 271 L CB 0.882 43.008 42.059 0.112 0.000 1.202 271 L HN 0.132 nan 8.230 nan 0.000 0.473 272 P HA 0.018 nan 4.420 nan 0.000 0.221 272 P C 0.463 177.818 177.300 0.090 0.000 1.150 272 P CA 0.667 63.815 63.100 0.081 0.000 0.800 272 P CB 0.538 32.246 31.700 0.014 0.000 0.787 273 G N -1.569 107.244 108.800 0.021 0.000 2.632 273 G HA2 0.439 4.399 3.960 -0.001 0.000 0.292 273 G HA3 0.439 4.399 3.960 -0.001 0.000 0.292 273 G C -2.082 172.701 174.900 -0.195 0.000 1.465 273 G CA -0.347 44.727 45.100 -0.044 0.000 0.824 273 G HN -0.138 nan 8.290 nan 0.000 0.509 274 V N 0.817 120.549 119.914 -0.304 0.000 2.448 274 V HA 0.575 4.695 4.120 -0.001 0.000 0.295 274 V C 0.261 176.034 176.094 -0.536 0.000 1.025 274 V CA -0.731 61.264 62.300 -0.509 0.000 0.859 274 V CB 1.499 32.840 31.823 -0.804 0.000 0.988 274 V HN 1.151 nan 8.190 nan 0.000 0.431 275 V N 2.208 121.858 119.914 -0.441 0.000 2.275 275 V HA 0.576 4.695 4.120 -0.001 0.000 0.272 275 V C -0.359 175.587 176.094 -0.246 0.000 1.028 275 V CA -0.562 61.542 62.300 -0.328 0.000 0.810 275 V CB 0.034 31.704 31.823 -0.256 0.000 1.043 275 V HN 0.484 nan 8.190 nan 0.000 0.453 276 F N 5.078 125.002 119.950 -0.043 0.000 2.563 276 F HA 0.474 5.000 4.527 -0.001 0.000 0.363 276 F C 0.570 176.475 175.800 0.175 0.000 1.123 276 F CA -0.357 57.679 58.000 0.059 0.000 1.307 276 F CB 0.793 39.859 39.000 0.111 0.000 1.115 276 F HN 0.640 nan 8.300 nan 0.000 0.592 277 L N 0.528 121.991 121.223 0.400 0.000 2.350 277 L HA 0.482 4.821 4.340 -0.001 0.000 0.275 277 L C 0.890 177.988 176.870 0.381 0.000 1.099 277 L CA -0.193 54.868 54.840 0.367 0.000 0.808 277 L CB 1.113 43.303 42.059 0.218 0.000 1.149 277 L HN 0.625 nan 8.230 nan 0.000 0.442 278 S N 1.251 117.119 115.700 0.281 0.000 2.395 278 S HA 0.372 4.842 4.470 -0.001 0.000 0.225 278 S C 1.248 175.868 174.600 0.034 0.000 1.027 278 S CA 0.193 58.384 58.200 -0.014 0.000 0.965 278 S CB -1.019 61.944 63.200 -0.396 0.000 0.812 278 S HN 1.726 nan 8.310 nan 0.000 0.482 279 G N 1.264 110.115 108.800 0.084 0.000 2.527 279 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.268 279 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.268 279 G C 0.517 175.478 174.900 0.102 0.000 1.175 279 G CA -0.057 45.109 45.100 0.110 0.000 0.962 279 G HN 1.364 nan 8.290 nan 0.000 0.560 280 G N 0.384 109.297 108.800 0.189 0.000 3.496 280 G HA2 0.467 4.426 3.960 -0.001 0.000 0.273 280 G HA3 0.467 4.426 3.960 -0.001 0.000 0.273 280 G C 0.515 175.463 174.900 0.080 0.000 1.279 280 G CA 0.674 45.840 45.100 0.110 0.000 1.041 280 G HN 0.677 nan 8.290 nan 0.000 0.539 281 Q N 0.837 120.664 119.800 0.045 0.000 2.259 281 Q HA 0.372 4.712 4.340 -0.001 0.000 0.246 281 Q C 0.554 176.523 176.000 -0.050 0.000 0.920 281 Q CA -0.391 55.412 55.803 -0.000 0.000 0.895 281 Q CB 1.447 30.158 28.738 -0.044 0.000 1.220 281 Q HN 0.397 nan 8.270 nan 0.000 0.439 282 S N 0.893 116.569 115.700 -0.040 0.000 2.593 282 S HA 0.029 4.498 4.470 -0.001 0.000 0.269 282 S C 0.758 175.309 174.600 -0.081 0.000 1.334 282 S CA -0.515 57.656 58.200 -0.048 0.000 1.015 282 S CB 0.860 64.045 63.200 -0.025 0.000 0.912 282 S HN 0.677 nan 8.310 nan 0.000 0.541 283 E N 0.536 120.692 120.200 -0.074 0.000 2.114 283 E HA -0.254 4.095 4.350 -0.001 0.000 0.199 283 E C 1.815 178.363 176.600 -0.087 0.000 1.008 283 E CA 1.755 58.097 56.400 -0.096 0.000 0.810 283 E CB -0.139 29.530 29.700 -0.052 0.000 0.739 283 E HN 0.834 nan 8.360 nan 0.000 0.456 284 E N 0.839 121.021 120.200 -0.031 0.000 2.046 284 E HA -0.152 4.198 4.350 -0.001 0.000 0.190 284 E C 1.887 178.498 176.600 0.018 0.000 0.982 284 E CA 0.961 57.374 56.400 0.022 0.000 0.800 284 E CB 0.089 29.817 29.700 0.046 0.000 0.756 284 E HN 0.129 nan 8.360 nan 0.000 0.449 285 E N 0.281 120.476 120.200 -0.009 0.000 2.085 285 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 285 E C 2.004 178.579 176.600 -0.042 0.000 0.994 285 E CA 1.156 57.549 56.400 -0.010 0.000 0.801 285 E CB -0.395 29.297 29.700 -0.012 0.000 0.743 285 E HN 0.371 nan 8.360 nan 0.000 0.453 286 A N 1.015 123.761 122.820 -0.123 0.000 1.940 286 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 286 A C 2.457 180.007 177.584 -0.055 0.000 1.176 286 A CA 1.916 53.823 52.037 -0.216 0.000 0.631 286 A CB -0.310 18.315 19.000 -0.625 0.000 0.814 286 A HN 0.180 nan 8.150 nan 0.000 0.446 287 S N -0.823 114.830 115.700 -0.078 0.000 2.388 287 S HA -0.028 4.441 4.470 -0.001 0.000 0.223 287 S C 1.862 176.465 174.600 0.004 0.000 1.034 287 S CA 0.983 59.102 58.200 -0.136 0.000 0.963 287 S CB -0.335 62.640 63.200 -0.376 0.000 0.827 287 S HN 0.307 nan 8.310 nan 0.000 0.481 288 V N 3.541 123.527 119.914 0.120 0.000 2.295 288 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 288 V C 2.140 178.292 176.094 0.097 0.000 1.049 288 V CA 1.622 64.024 62.300 0.171 0.000 1.024 288 V CB -0.736 31.161 31.823 0.123 0.000 0.648 288 V HN 0.442 nan 8.190 nan 0.000 0.447 289 N N 0.002 118.729 118.700 0.045 0.000 2.142 289 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 289 N C 1.700 177.203 175.510 -0.012 0.000 1.023 289 N CA 1.203 54.257 53.050 0.006 0.000 0.852 289 N CB -0.461 38.007 38.487 -0.032 0.000 0.998 289 N HN 0.382 nan 8.380 nan 0.000 0.424 290 L N 1.734 122.967 121.223 0.016 0.000 2.131 290 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 290 L C 1.785 178.702 176.870 0.078 0.000 1.092 290 L CA 1.585 56.447 54.840 0.035 0.000 0.759 290 L CB -0.912 41.218 42.059 0.118 0.000 0.903 290 L HN 0.101 nan 8.230 nan 0.000 0.435 291 N N -1.265 117.494 118.700 0.098 0.000 2.142 291 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 291 N C 1.792 177.384 175.510 0.138 0.000 1.023 291 N CA 1.552 54.691 53.050 0.147 0.000 0.852 291 N CB -0.111 38.511 38.487 0.225 0.000 0.998 291 N HN 0.365 nan 8.380 nan 0.000 0.424 292 S N 0.207 115.972 115.700 0.109 0.000 2.399 292 S HA -0.050 4.419 4.470 -0.001 0.000 0.231 292 S C 1.824 176.496 174.600 0.119 0.000 1.022 292 S CA 0.678 58.939 58.200 0.102 0.000 0.983 292 S CB -0.247 62.998 63.200 0.076 0.000 0.803 292 S HN 0.343 nan 8.310 nan 0.000 0.480 293 I N 2.379 123.005 120.570 0.094 0.000 2.179 293 I HA -0.132 4.037 4.170 -0.001 0.000 0.242 293 I C 1.815 178.117 176.117 0.309 0.000 1.088 293 I CA 1.269 62.641 61.300 0.118 0.000 1.357 293 I CB -0.958 37.038 38.000 -0.006 0.000 1.051 293 I HN 0.340 nan 8.210 nan 0.000 0.409 294 N N 0.845 119.712 118.700 0.279 0.000 2.424 294 N HA 0.040 4.780 4.740 -0.001 0.000 0.178 294 N C 1.842 177.478 175.510 0.210 0.000 1.060 294 N CA 0.839 54.087 53.050 0.331 0.000 0.901 294 N CB 0.302 38.939 38.487 0.250 0.000 0.979 294 N HN 0.252 nan 8.380 nan 0.000 0.451 295 A N 1.109 124.034 122.820 0.175 0.000 2.019 295 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 295 A C 1.827 179.471 177.584 0.100 0.000 1.164 295 A CA 0.676 52.787 52.037 0.123 0.000 0.644 295 A CB -0.524 18.543 19.000 0.113 0.000 0.805 295 A HN 0.217 nan 8.150 nan 0.000 0.449 296 L N -0.076 121.236 121.223 0.149 0.000 2.762 296 L HA 0.268 4.608 4.340 -0.001 0.000 0.250 296 L C 1.108 177.919 176.870 -0.098 0.000 1.160 296 L CA 0.241 55.155 54.840 0.123 0.000 0.951 296 L CB -1.416 40.802 42.059 0.265 0.000 1.148 296 L HN 0.596 nan 8.230 nan 0.000 0.424 297 G N 0.197 108.891 108.800 -0.177 0.000 2.663 297 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 297 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 297 G C -2.872 171.767 174.900 -0.434 0.000 1.288 297 G CA -1.277 43.691 45.100 -0.220 0.000 0.836 297 G HN -0.007 nan 8.290 nan 0.000 0.584 298 P HA 0.126 nan 4.420 nan 0.000 0.260 298 P C -0.049 177.092 177.300 -0.265 0.000 1.185 298 P CA 0.476 63.467 63.100 -0.182 0.000 0.763 298 P CB 0.123 31.774 31.700 -0.081 0.000 0.776 299 H N 4.242 123.306 119.070 -0.011 0.000 2.517 299 H HA 0.210 4.766 4.556 -0.000 0.000 0.346 299 H C -1.286 173.884 175.328 -0.265 0.000 1.222 299 H CA -1.736 54.253 56.048 -0.099 0.000 1.314 299 H CB 0.126 29.949 29.762 0.102 0.000 1.609 299 H HN 0.262 nan 8.280 nan 0.000 0.571 300 P HA -0.028 nan 4.420 nan 0.000 0.233 300 P C -0.196 176.745 177.300 -0.600 0.000 1.167 300 P CA 0.961 63.642 63.100 -0.698 0.000 0.770 300 P CB 0.413 31.448 31.700 -1.108 0.000 0.837 301 W N -1.377 119.946 121.300 0.038 0.000 3.029 301 W HA 0.697 5.357 4.660 -0.001 0.000 0.339 301 W C -0.689 175.837 176.519 0.012 0.000 1.198 301 W CA -1.843 55.500 57.345 -0.003 0.000 1.148 301 W CB 0.793 30.226 29.460 -0.045 0.000 1.451 301 W HN -0.324 nan 8.180 nan 0.000 0.564 302 A N 2.249 125.218 122.820 0.249 0.000 2.491 302 A HA 0.413 4.733 4.320 -0.001 0.000 0.261 302 A C -0.704 176.943 177.584 0.105 0.000 1.101 302 A CA -0.073 52.043 52.037 0.132 0.000 0.772 302 A CB -0.063 18.950 19.000 0.021 0.000 1.043 302 A HN 0.424 nan 8.150 nan 0.000 0.501 303 L N 3.767 125.081 121.223 0.151 0.000 2.272 303 L HA 0.513 4.852 4.340 -0.001 0.000 0.284 303 L C 0.790 177.750 176.870 0.150 0.000 1.045 303 L CA 0.665 55.584 54.840 0.131 0.000 0.842 303 L CB 0.454 42.659 42.059 0.243 0.000 1.224 303 L HN 0.922 nan 8.230 nan 0.000 0.430 304 T N 2.695 117.272 114.554 0.039 0.000 2.550 304 T HA 0.725 5.075 4.350 -0.001 0.000 0.256 304 T C -1.321 173.405 174.700 0.043 0.000 0.866 304 T CA -0.331 61.795 62.100 0.044 0.000 1.163 304 T CB 0.833 69.598 68.868 -0.172 0.000 1.460 304 T HN 0.121 nan 8.240 nan 0.000 0.498 305 F N 0.149 119.939 119.950 -0.265 0.000 2.563 305 F HA 0.825 5.351 4.527 -0.001 0.000 0.316 305 F C -0.304 175.252 175.800 -0.406 0.000 1.076 305 F CA -1.112 56.551 58.000 -0.562 0.000 0.921 305 F CB 1.848 40.104 39.000 -1.240 0.000 1.209 305 F HN 0.344 nan 8.300 nan 0.000 0.462 306 S N 2.699 118.286 115.700 -0.189 0.000 2.399 306 S HA 0.502 4.972 4.470 -0.001 0.000 0.215 306 S C -1.876 172.893 174.600 0.282 0.000 1.456 306 S CA -0.329 57.871 58.200 -0.001 0.000 1.199 306 S CB -0.439 62.771 63.200 0.017 0.000 1.063 306 S HN 0.504 nan 8.310 nan 0.000 0.476 307 Y N 1.781 122.261 120.300 0.300 0.000 2.352 307 Y HA 0.614 5.164 4.550 -0.001 0.000 0.339 307 Y C 1.064 177.068 175.900 0.173 0.000 0.992 307 Y CA -1.054 57.181 58.100 0.226 0.000 1.100 307 Y CB 1.658 40.244 38.460 0.210 0.000 1.192 307 Y HN 0.562 nan 8.280 nan 0.000 0.458 308 G N 2.452 111.421 108.800 0.281 0.000 2.687 308 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.222 308 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.222 308 G C 1.482 176.466 174.900 0.140 0.000 1.445 308 G CA 0.030 45.245 45.100 0.191 0.000 0.836 308 G HN 0.562 nan 8.290 nan 0.000 0.598 309 R N 0.610 121.166 120.500 0.092 0.000 2.103 309 R HA -0.062 4.278 4.340 -0.001 0.000 0.242 309 R C 2.554 178.860 176.300 0.010 0.000 1.142 309 R CA 1.905 58.034 56.100 0.048 0.000 0.960 309 R CB -0.448 29.865 30.300 0.021 0.000 0.858 309 R HN 0.287 nan 8.270 nan 0.000 0.439 310 A N 0.184 122.973 122.820 -0.051 0.000 2.121 310 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 310 A C 1.914 179.470 177.584 -0.045 0.000 1.154 310 A CA 0.914 52.855 52.037 -0.161 0.000 0.679 310 A CB -0.086 18.577 19.000 -0.561 0.000 0.795 310 A HN 0.404 nan 8.150 nan 0.000 0.458 311 L N -2.208 119.056 121.223 0.068 0.000 2.609 311 L HA 0.096 4.436 4.340 -0.001 0.000 0.230 311 L C 2.223 179.143 176.870 0.084 0.000 1.087 311 L CA 0.345 55.240 54.840 0.091 0.000 0.874 311 L CB 0.153 42.317 42.059 0.176 0.000 1.114 311 L HN 0.384 nan 8.230 nan 0.000 0.488 312 Q N -0.867 118.992 119.800 0.099 0.000 2.353 312 Q HA 0.184 4.524 4.340 -0.001 0.000 0.240 312 Q C 2.234 178.312 176.000 0.130 0.000 0.868 312 Q CA 0.578 56.462 55.803 0.135 0.000 0.944 312 Q CB 0.545 29.399 28.738 0.193 0.000 1.104 312 Q HN 0.411 nan 8.270 nan 0.000 0.531 313 A N 1.078 123.947 122.820 0.083 0.000 1.859 313 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 313 A C 2.198 179.826 177.584 0.075 0.000 1.198 313 A CA 2.187 54.264 52.037 0.066 0.000 0.629 313 A CB -0.657 18.361 19.000 0.030 0.000 0.830 313 A HN 0.237 nan 8.150 nan 0.000 0.446 314 S N -0.773 114.964 115.700 0.062 0.000 2.428 314 S HA -0.037 4.432 4.470 -0.001 0.000 0.230 314 S C 1.762 176.418 174.600 0.094 0.000 1.014 314 S CA 1.060 59.298 58.200 0.064 0.000 0.957 314 S CB -0.237 62.989 63.200 0.043 0.000 0.784 314 S HN 0.347 nan 8.310 nan 0.000 0.499 315 V N 2.078 122.058 119.914 0.110 0.000 2.515 315 V HA -0.100 4.020 4.120 -0.001 0.000 0.250 315 V C 2.163 178.402 176.094 0.241 0.000 1.058 315 V CA 1.076 63.458 62.300 0.136 0.000 1.064 315 V CB -0.639 31.241 31.823 0.096 0.000 0.675 315 V HN 0.393 nan 8.190 nan 0.000 0.461 316 L N 0.485 121.859 121.223 0.252 0.000 2.056 316 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 316 L C 2.168 179.164 176.870 0.210 0.000 1.078 316 L CA 2.046 57.047 54.840 0.267 0.000 0.749 316 L CB -1.770 40.385 42.059 0.160 0.000 0.901 316 L HN 0.471 nan 8.230 nan 0.000 0.433 317 N N -0.532 118.250 118.700 0.137 0.000 2.106 317 N HA -0.142 4.598 4.740 -0.001 0.000 0.188 317 N C 1.223 176.793 175.510 0.100 0.000 1.029 317 N CA 1.596 54.698 53.050 0.087 0.000 0.848 317 N CB -0.158 38.364 38.487 0.058 0.000 1.007 317 N HN 0.389 nan 8.380 nan 0.000 0.423 318 T N -2.843 111.788 114.554 0.128 0.000 3.434 318 T HA 0.033 4.383 4.350 -0.001 0.000 0.249 318 T C 0.507 175.341 174.700 0.224 0.000 1.050 318 T CA -0.234 61.943 62.100 0.129 0.000 0.952 318 T CB -0.322 68.605 68.868 0.099 0.000 1.046 318 T HN 0.387 nan 8.240 nan 0.000 0.590 319 W N 1.165 122.472 121.300 0.013 0.000 3.954 319 W HA 0.264 4.924 4.660 -0.001 0.000 0.217 319 W C 0.340 176.839 176.519 -0.035 0.000 0.896 319 W CA 0.539 57.888 57.345 0.007 0.000 2.196 319 W CB 0.304 29.796 29.460 0.053 0.000 1.005 319 W HN 0.172 nan 8.180 nan 0.000 0.782 320 Q N 0.128 119.834 119.800 -0.157 0.000 2.452 320 Q HA -0.199 4.141 4.340 -0.001 0.000 0.248 320 Q C 1.294 176.824 176.000 -0.783 0.000 0.874 320 Q CA 2.057 57.633 55.803 -0.377 0.000 1.208 320 Q CB -2.221 26.379 28.738 -0.229 0.000 1.569 320 Q HN 0.944 nan 8.270 nan 0.000 0.579 321 G N -0.445 107.349 108.800 -1.676 0.000 2.304 321 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.252 321 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.252 321 G C 0.123 174.303 174.900 -1.199 0.000 1.014 321 G CA 0.614 44.529 45.100 -1.974 0.000 0.619 321 G HN 0.228 nan 8.290 nan 0.000 0.525 322 K N 1.547 121.484 120.400 -0.772 0.000 2.338 322 K HA 0.230 4.549 4.320 -0.001 0.000 0.290 322 K C 1.405 177.896 176.600 -0.181 0.000 1.069 322 K CA 0.408 56.483 56.287 -0.352 0.000 0.941 322 K CB 1.148 33.510 32.500 -0.230 0.000 1.023 322 K HN 0.733 nan 8.250 nan 0.000 0.477 323 K N 1.263 121.647 120.400 -0.026 0.000 2.585 323 K HA -0.145 4.175 4.320 -0.001 0.000 0.194 323 K C 0.423 177.091 176.600 0.112 0.000 1.037 323 K CA 1.198 57.576 56.287 0.151 0.000 0.964 323 K CB 0.053 32.636 32.500 0.138 0.000 0.787 323 K HN 0.361 nan 8.250 nan 0.000 0.488 324 E N 1.041 121.270 120.200 0.049 0.000 2.338 324 E HA -0.087 4.263 4.350 -0.001 0.000 0.197 324 E C 0.583 177.228 176.600 0.075 0.000 1.007 324 E CA 0.776 57.203 56.400 0.045 0.000 0.849 324 E CB -0.000 29.706 29.700 0.011 0.000 0.774 324 E HN 0.410 nan 8.360 nan 0.000 0.506 325 N N -0.043 118.731 118.700 0.124 0.000 2.238 325 N HA 0.005 4.745 4.740 -0.001 0.000 0.222 325 N C 1.328 176.996 175.510 0.264 0.000 1.133 325 N CA 0.285 53.440 53.050 0.176 0.000 0.854 325 N CB 0.770 39.361 38.487 0.173 0.000 1.041 325 N HN 0.148 nan 8.380 nan 0.000 0.510 326 V N -1.420 118.638 119.914 0.240 0.000 2.343 326 V HA -0.087 4.032 4.120 -0.001 0.000 0.247 326 V C 2.249 178.383 176.094 0.068 0.000 1.051 326 V CA 1.750 64.138 62.300 0.146 0.000 1.036 326 V CB -1.088 30.804 31.823 0.116 0.000 0.654 326 V HN 0.173 nan 8.190 nan 0.000 0.451 327 A N 0.777 123.640 122.820 0.071 0.000 1.873 327 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 327 A C 2.331 179.947 177.584 0.053 0.000 1.186 327 A CA 2.036 54.104 52.037 0.051 0.000 0.616 327 A CB -0.557 18.472 19.000 0.047 0.000 0.823 327 A HN 0.605 nan 8.150 nan 0.000 0.442 328 K N -0.237 120.205 120.400 0.070 0.000 2.148 328 K HA 0.005 4.325 4.320 -0.001 0.000 0.204 328 K C 2.252 178.896 176.600 0.073 0.000 1.050 328 K CA 0.992 57.320 56.287 0.069 0.000 0.942 328 K CB -0.265 32.280 32.500 0.076 0.000 0.724 328 K HN 0.441 nan 8.250 nan 0.000 0.446 329 A N 1.655 124.530 122.820 0.090 0.000 1.872 329 A HA -0.128 4.192 4.320 -0.001 0.000 0.214 329 A C 1.995 179.588 177.584 0.015 0.000 1.187 329 A CA 1.085 53.165 52.037 0.070 0.000 0.614 329 A CB -0.339 18.695 19.000 0.057 0.000 0.826 329 A HN 0.174 nan 8.150 nan 0.000 0.442 330 R N -0.037 120.460 120.500 -0.005 0.000 2.193 330 R HA -0.120 4.220 4.340 -0.001 0.000 0.229 330 R C 1.933 178.247 176.300 0.024 0.000 1.110 330 R CA 1.304 57.400 56.100 -0.007 0.000 0.988 330 R CB -0.267 30.027 30.300 -0.009 0.000 0.871 330 R HN 0.696 nan 8.270 nan 0.000 0.458 331 E N 0.151 120.370 120.200 0.032 0.000 2.038 331 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 331 E C 1.916 178.534 176.600 0.030 0.000 1.000 331 E CA 1.642 58.064 56.400 0.036 0.000 0.803 331 E CB -0.010 29.712 29.700 0.038 0.000 0.750 331 E HN 0.112 nan 8.360 nan 0.000 0.448 332 V N 1.370 121.302 119.914 0.030 0.000 2.759 332 V HA -0.188 3.932 4.120 -0.001 0.000 0.256 332 V C 2.162 178.266 176.094 0.016 0.000 1.080 332 V CA 0.866 63.181 62.300 0.025 0.000 1.101 332 V CB -0.369 31.476 31.823 0.038 0.000 0.698 332 V HN 0.188 nan 8.190 nan 0.000 0.477 333 L N 0.127 121.361 121.223 0.019 0.000 1.988 333 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 333 L C 2.239 179.124 176.870 0.026 0.000 1.071 333 L CA 1.911 56.765 54.840 0.022 0.000 0.744 333 L CB -0.629 41.438 42.059 0.013 0.000 0.893 333 L HN 0.180 nan 8.230 nan 0.000 0.433 334 L N -0.739 120.510 121.223 0.045 0.000 2.079 334 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 334 L C 2.736 179.545 176.870 -0.101 0.000 1.081 334 L CA 1.364 56.236 54.840 0.053 0.000 0.752 334 L CB -0.814 41.318 42.059 0.122 0.000 0.896 334 L HN 0.468 nan 8.230 nan 0.000 0.433 335 Q N 0.104 119.867 119.800 -0.061 0.000 2.030 335 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 335 Q C 2.474 178.397 176.000 -0.129 0.000 0.986 335 Q CA 1.655 57.409 55.803 -0.081 0.000 0.843 335 Q CB -0.037 28.687 28.738 -0.022 0.000 0.904 335 Q HN 0.398 nan 8.270 nan 0.000 0.420 336 R N -0.431 120.010 120.500 -0.098 0.000 2.092 336 R HA -0.026 4.314 4.340 -0.001 0.000 0.231 336 R C 2.123 178.303 176.300 -0.200 0.000 1.119 336 R CA 1.024 57.050 56.100 -0.123 0.000 0.970 336 R CB -0.575 29.689 30.300 -0.061 0.000 0.864 336 R HN 0.271 nan 8.270 nan 0.000 0.440 337 A N 0.965 123.687 122.820 -0.163 0.000 1.902 337 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 337 A C 2.074 179.415 177.584 -0.404 0.000 1.181 337 A CA 1.655 53.614 52.037 -0.130 0.000 0.623 337 A CB -0.372 18.691 19.000 0.105 0.000 0.818 337 A HN 0.412 nan 8.150 nan 0.000 0.443 338 E N -0.257 119.447 120.200 -0.828 0.000 2.107 338 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 338 E C 2.082 178.448 176.600 -0.391 0.000 0.982 338 E CA 0.883 56.686 56.400 -0.995 0.000 0.809 338 E CB -0.256 28.851 29.700 -0.988 0.000 0.756 338 E HN 0.527 nan 8.360 nan 0.000 0.459 339 A N 1.357 123.977 122.820 -0.334 0.000 1.908 339 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 339 A C 1.938 179.147 177.584 -0.625 0.000 1.181 339 A CA 1.724 53.520 52.037 -0.401 0.000 0.627 339 A CB -0.558 18.221 19.000 -0.369 0.000 0.818 339 A HN 0.291 nan 8.150 nan 0.000 0.445 340 N N -0.494 117.888 118.700 -0.530 0.000 2.376 340 N HA -0.075 4.664 4.740 -0.001 0.000 0.177 340 N C 1.930 177.276 175.510 -0.274 0.000 1.024 340 N CA 1.178 53.871 53.050 -0.594 0.000 0.893 340 N CB -0.169 37.645 38.487 -1.122 0.000 0.980 340 N HN 0.503 nan 8.380 nan 0.000 0.439 341 S N 1.139 116.797 115.700 -0.071 0.000 2.382 341 S HA 0.029 4.499 4.470 -0.001 0.000 0.228 341 S C 1.984 176.715 174.600 0.218 0.000 1.027 341 S CA 0.595 58.918 58.200 0.204 0.000 0.991 341 S CB -0.088 63.336 63.200 0.373 0.000 0.823 341 S HN 0.199 nan 8.310 nan 0.000 0.469 342 L N 0.898 122.214 121.223 0.155 0.000 2.109 342 L HA 0.061 4.400 4.340 -0.001 0.000 0.207 342 L C 2.963 179.970 176.870 0.228 0.000 1.086 342 L CA 1.016 56.016 54.840 0.267 0.000 0.760 342 L CB -0.630 41.578 42.059 0.247 0.000 0.910 342 L HN 0.408 nan 8.230 nan 0.000 0.437 343 A N -0.544 122.306 122.820 0.050 0.000 1.972 343 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 343 A C 2.354 180.007 177.584 0.116 0.000 1.169 343 A CA 2.137 54.213 52.037 0.066 0.000 0.635 343 A CB -0.827 18.115 19.000 -0.096 0.000 0.810 343 A HN 0.334 nan 8.150 nan 0.000 0.446 344 T N -1.085 113.524 114.554 0.091 0.000 2.665 344 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 344 T C 1.571 176.275 174.700 0.007 0.000 1.035 344 T CA 2.089 64.212 62.100 0.039 0.000 1.151 344 T CB -0.447 68.378 68.868 -0.072 0.000 0.862 344 T HN 0.603 nan 8.240 nan 0.000 0.438 345 Y N 0.478 120.861 120.300 0.139 0.000 2.516 345 Y HA 0.255 4.805 4.550 -0.000 0.000 0.291 345 Y C 2.048 178.016 175.900 0.114 0.000 1.131 345 Y CA 0.219 58.390 58.100 0.118 0.000 1.281 345 Y CB -0.345 38.179 38.460 0.107 0.000 1.013 345 Y HN 0.382 nan 8.280 nan 0.000 0.554 346 G N 0.288 109.243 108.800 0.258 0.000 2.143 346 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.249 346 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.249 346 G C 0.424 175.440 174.900 0.195 0.000 0.981 346 G CA 0.037 45.260 45.100 0.205 0.000 0.665 346 G HN 0.391 nan 8.290 nan 0.000 0.528 347 K N -0.288 120.251 120.400 0.231 0.000 3.082 347 K HA 0.422 4.742 4.320 -0.001 0.000 0.203 347 K C -0.983 175.753 176.600 0.227 0.000 1.177 347 K CA -0.565 55.831 56.287 0.181 0.000 1.041 347 K CB 0.709 33.294 32.500 0.140 0.000 1.312 347 K HN 0.335 nan 8.250 nan 0.000 0.526 348 Y N 1.065 121.405 120.300 0.067 0.000 2.344 348 Y HA 0.184 4.734 4.550 -0.001 0.000 0.328 348 Y C 0.491 176.409 175.900 0.031 0.000 1.067 348 Y CA -0.799 57.328 58.100 0.044 0.000 1.247 348 Y CB 0.789 39.274 38.460 0.042 0.000 1.113 348 Y HN -0.042 nan 8.280 nan 0.000 0.465 349 K N 2.999 123.184 120.400 -0.358 0.000 2.076 349 K HA 0.176 4.495 4.320 -0.001 0.000 0.204 349 K C 1.529 177.774 176.600 -0.592 0.000 1.051 349 K CA 1.301 57.386 56.287 -0.336 0.000 0.949 349 K CB -0.144 32.236 32.500 -0.199 0.000 0.726 349 K HN 1.055 nan 8.250 nan 0.000 0.443 350 G N -0.393 107.781 108.800 -1.044 0.000 2.349 350 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.213 350 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.213 350 G C 0.570 175.269 174.900 -0.335 0.000 1.044 350 G CA 0.325 44.882 45.100 -0.904 0.000 0.633 350 G HN 0.617 nan 8.290 nan 0.000 0.506 351 G N -1.706 106.951 108.800 -0.239 0.000 4.300 351 G HA2 0.678 4.637 3.960 -0.001 0.000 0.230 351 G HA3 0.678 4.637 3.960 -0.001 0.000 0.230 351 G C 0.360 175.205 174.900 -0.093 0.000 3.208 351 G CA 1.467 46.492 45.100 -0.124 0.000 0.792 351 G HN 2.210 nan 8.290 nan 0.000 0.307 352 A N -1.669 121.089 122.820 -0.103 0.000 1.839 352 A HA 0.489 4.809 4.320 -0.001 0.000 0.201 352 A C 1.688 179.227 177.584 -0.075 0.000 0.655 352 A CA 1.657 53.652 52.037 -0.071 0.000 1.346 352 A CB -1.230 17.740 19.000 -0.049 0.000 1.361 352 A HN 2.655 nan 8.150 nan 0.000 0.698 353 G N 0.000 108.750 108.800 -0.083 0.000 5.446 353 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 353 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 353 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925