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 1jrc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSIASMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 L N 2.153 123.442 121.223 0.110 0.000 2.667 2 L HA 0.211 4.541 4.340 -0.016 0.000 0.232 2 L C 0.406 177.312 176.870 0.060 0.000 1.138 2 L CA -0.290 54.609 54.840 0.097 0.000 0.921 2 L CB -0.481 41.662 42.059 0.139 0.000 1.180 2 L HN 0.380 nan 8.230 nan 0.000 0.487 3 N N 1.424 120.161 118.700 0.060 0.000 2.223 3 N HA -0.078 4.653 4.740 -0.016 0.000 0.271 3 N C -0.459 175.073 175.510 0.036 0.000 1.315 3 N CA 0.626 53.708 53.050 0.053 0.000 0.835 3 N CB 0.409 38.921 38.487 0.041 0.000 1.066 3 N HN -0.066 nan 8.380 nan 0.000 0.486 4 T N 1.656 116.257 114.554 0.078 0.000 2.876 4 T HA 0.328 4.669 4.350 -0.016 0.000 0.289 4 T C -0.266 174.541 174.700 0.178 0.000 1.014 4 T CA -0.527 61.622 62.100 0.082 0.000 0.986 4 T CB 1.584 70.480 68.868 0.047 0.000 1.021 4 T HN 0.452 nan 8.240 nan 0.000 0.458 5 T N 3.400 118.037 114.554 0.138 0.000 2.771 5 T HA 0.656 4.997 4.350 -0.016 0.000 0.281 5 T C -1.240 173.631 174.700 0.285 0.000 0.982 5 T CA -0.383 61.819 62.100 0.170 0.000 0.978 5 T CB 0.117 69.017 68.868 0.055 0.000 0.930 5 T HN 0.482 nan 8.240 nan 0.000 0.447 6 F N 2.295 122.375 119.950 0.218 0.000 2.588 6 F HA 0.522 5.039 4.527 -0.016 0.000 0.314 6 F C 0.107 176.042 175.800 0.225 0.000 1.134 6 F CA -0.433 57.682 58.000 0.191 0.000 0.961 6 F CB 1.134 40.219 39.000 0.141 0.000 1.239 6 F HN 0.783 nan 8.300 nan 0.000 0.448 7 A N 3.914 126.390 122.820 -0.573 0.000 2.822 7 A HA -0.293 4.018 4.320 -0.016 0.000 0.287 7 A C 0.833 178.346 177.584 -0.118 0.000 1.479 7 A CA 1.377 53.201 52.037 -0.355 0.000 0.779 7 A CB -2.526 16.295 19.000 -0.297 0.000 1.022 7 A HN 1.592 nan 8.150 nan 0.000 0.532 8 N N -3.976 114.673 118.700 -0.085 0.000 2.778 8 N HA -0.164 4.566 4.740 -0.016 0.000 0.249 8 N C 0.064 175.538 175.510 -0.060 0.000 1.069 8 N CA 2.352 55.366 53.050 -0.060 0.000 0.831 8 N CB -1.508 36.935 38.487 -0.073 0.000 1.142 8 N HN 2.077 nan 8.380 nan 0.000 0.573 9 A N -0.350 122.449 122.820 -0.035 0.000 2.354 9 A HA 0.708 5.019 4.320 -0.016 0.000 0.321 9 A C -0.151 177.288 177.584 -0.242 0.000 1.125 9 A CA -0.640 51.291 52.037 -0.177 0.000 0.799 9 A CB 1.349 20.180 19.000 -0.282 0.000 1.293 9 A HN 0.103 nan 8.150 nan 0.000 0.452 10 K N 0.718 120.874 120.400 -0.407 0.000 2.185 10 K HA 0.569 4.880 4.320 -0.016 0.000 0.269 10 K C -1.713 174.540 176.600 -0.579 0.000 0.987 10 K CA 0.121 56.222 56.287 -0.310 0.000 0.865 10 K CB 1.173 33.578 32.500 -0.158 0.000 1.090 10 K HN 0.522 nan 8.250 nan 0.000 0.450 11 F N -0.101 119.869 119.950 0.034 0.000 2.561 11 F HA 0.324 4.842 4.527 -0.015 0.000 0.321 11 F C 1.141 176.949 175.800 0.013 0.000 1.065 11 F CA -0.843 57.172 58.000 0.025 0.000 0.934 11 F CB 1.605 40.618 39.000 0.022 0.000 1.215 11 F HN 0.593 nan 8.300 nan 0.000 0.471 12 A N 1.812 124.747 122.820 0.192 0.000 2.015 12 A HA 0.030 4.341 4.320 -0.016 0.000 0.219 12 A C 0.261 177.920 177.584 0.124 0.000 1.163 12 A CA 1.718 53.829 52.037 0.122 0.000 0.646 12 A CB -0.889 18.174 19.000 0.105 0.000 0.806 12 A HN 0.887 nan 8.150 nan 0.000 0.448 13 N N -3.746 115.035 118.700 0.135 0.000 3.046 13 N HA 0.343 5.074 4.740 -0.016 0.000 0.243 13 N C -2.961 172.529 175.510 -0.033 0.000 1.452 13 N CA -1.120 51.980 53.050 0.083 0.000 0.882 13 N CB 0.940 39.539 38.487 0.186 0.000 1.425 13 N HN -0.201 nan 8.380 nan 0.000 0.517 14 P HA 0.173 nan 4.420 nan 0.000 0.245 14 P C -0.692 176.335 177.300 -0.456 0.000 1.206 14 P CA 0.382 63.232 63.100 -0.417 0.000 0.781 14 P CB 0.022 31.425 31.700 -0.496 0.000 0.994 15 F N 1.110 121.002 119.950 -0.097 0.000 2.412 15 F HA 0.394 4.911 4.527 -0.016 0.000 0.348 15 F C 1.177 176.886 175.800 -0.151 0.000 1.102 15 F CA 0.082 58.064 58.000 -0.030 0.000 1.196 15 F CB 0.515 39.629 39.000 0.191 0.000 1.144 15 F HN -0.254 nan 8.300 nan 0.000 0.541 16 M N 2.544 122.223 119.600 0.133 0.000 2.618 16 M HA 0.310 4.781 4.480 -0.016 0.000 0.281 16 M C -0.732 175.696 176.300 0.212 0.000 1.267 16 M CA -1.233 54.030 55.300 -0.062 0.000 0.845 16 M CB 2.101 34.516 32.600 -0.308 0.000 1.732 16 M HN 0.549 nan 8.290 nan 0.000 0.461 17 N N 1.142 119.955 118.700 0.188 0.000 2.444 17 N HA 0.427 5.158 4.740 -0.016 0.000 0.255 17 N C -0.921 174.637 175.510 0.080 0.000 1.255 17 N CA -0.291 52.901 53.050 0.237 0.000 0.933 17 N CB 0.692 39.305 38.487 0.210 0.000 1.143 17 N HN 0.730 nan 8.380 nan 0.000 0.453 18 A N 0.551 123.418 122.820 0.078 0.000 2.316 18 A HA 0.315 4.626 4.320 -0.016 0.000 0.284 18 A C 0.458 178.071 177.584 0.049 0.000 1.115 18 A CA -0.649 51.411 52.037 0.039 0.000 0.812 18 A CB 0.173 19.202 19.000 0.049 0.000 1.064 18 A HN 0.778 nan 8.150 nan 0.000 0.489 19 S N 0.356 116.077 115.700 0.034 0.000 2.552 19 S HA 0.402 4.863 4.470 -0.016 0.000 0.289 19 S C 1.461 176.079 174.600 0.030 0.000 1.304 19 S CA 1.308 59.523 58.200 0.025 0.000 1.063 19 S CB -0.054 63.160 63.200 0.023 0.000 0.848 19 S HN 2.421 nan 8.310 nan 0.000 0.499 20 G N 2.712 111.520 108.800 0.014 0.000 2.254 20 G HA2 -0.210 3.741 3.960 -0.016 0.000 0.225 20 G HA3 -0.210 3.741 3.960 -0.016 0.000 0.225 20 G C -0.071 174.858 174.900 0.049 0.000 1.003 20 G CA 0.019 45.134 45.100 0.025 0.000 0.622 20 G HN 1.118 nan 8.290 nan 0.000 0.507 21 V N 0.366 120.323 119.914 0.071 0.000 2.384 21 V HA 0.646 4.757 4.120 -0.016 0.000 0.287 21 V C 0.729 176.891 176.094 0.114 0.000 1.020 21 V CA 0.384 62.740 62.300 0.094 0.000 0.850 21 V CB 1.081 32.984 31.823 0.134 0.000 0.987 21 V HN 0.677 nan 8.190 nan 0.000 0.436 22 H N 2.930 121.958 119.070 -0.070 0.000 2.770 22 H HA -0.207 4.339 4.556 -0.016 0.000 0.309 22 H C 0.588 175.886 175.328 -0.050 0.000 1.206 22 H CA 0.942 56.943 56.048 -0.079 0.000 1.147 22 H CB -0.764 28.966 29.762 -0.052 0.000 1.422 22 H HN 1.003 nan 8.280 nan 0.000 0.420 23 C N -2.172 117.127 119.300 -0.000 0.000 3.680 23 C HA 0.372 4.823 4.460 -0.016 0.000 0.301 23 C C 1.611 176.616 174.990 0.026 0.000 2.566 23 C CA -0.181 58.848 59.018 0.018 0.000 1.614 23 C CB -1.102 26.664 27.740 0.042 0.000 3.388 23 C HN 0.544 nan 8.230 nan 0.000 0.384 24 M N 3.245 122.845 119.600 0.000 0.000 2.357 24 M HA 0.204 4.675 4.480 -0.016 0.000 0.266 24 M C 1.044 177.426 176.300 0.138 0.000 1.095 24 M CA 2.157 57.500 55.300 0.071 0.000 1.156 24 M CB -0.083 32.501 32.600 -0.026 0.000 1.365 24 M HN 0.592 nan 8.290 nan 0.000 0.447 25 T N -2.554 112.019 114.554 0.032 0.000 2.949 25 T HA 0.448 4.788 4.350 -0.016 0.000 0.287 25 T C 1.206 175.898 174.700 -0.014 0.000 1.034 25 T CA -0.737 61.396 62.100 0.055 0.000 1.018 25 T CB 0.726 69.584 68.868 -0.018 0.000 1.135 25 T HN 0.230 nan 8.240 nan 0.000 0.532 26 I N 0.354 120.908 120.570 -0.027 0.000 2.208 26 I HA -0.136 4.025 4.170 -0.016 0.000 0.245 26 I C 2.843 178.870 176.117 -0.150 0.000 1.097 26 I CA 1.704 62.835 61.300 -0.282 0.000 1.363 26 I CB -0.329 37.564 38.000 -0.179 0.000 1.051 26 I HN 0.895 nan 8.210 nan 0.000 0.413 27 E N 1.016 121.179 120.200 -0.061 0.000 2.085 27 E HA -0.270 4.070 4.350 -0.016 0.000 0.194 27 E C 1.646 178.215 176.600 -0.052 0.000 0.994 27 E CA 1.621 57.996 56.400 -0.041 0.000 0.801 27 E CB 0.086 29.767 29.700 -0.031 0.000 0.743 27 E HN 0.411 nan 8.360 nan 0.000 0.453 28 D N 0.451 120.800 120.400 -0.084 0.000 2.097 28 D HA -0.158 4.472 4.640 -0.016 0.000 0.195 28 D C 2.150 178.435 176.300 -0.024 0.000 0.989 28 D CA 0.944 54.905 54.000 -0.065 0.000 0.827 28 D CB -0.257 40.458 40.800 -0.141 0.000 0.966 28 D HN 0.270 nan 8.370 nan 0.000 0.456 29 L N 1.009 122.145 121.223 -0.144 0.000 2.046 29 L HA -0.152 4.179 4.340 -0.016 0.000 0.208 29 L C 2.374 179.073 176.870 -0.286 0.000 1.077 29 L CA 1.008 55.684 54.840 -0.274 0.000 0.747 29 L CB -0.357 41.477 42.059 -0.376 0.000 0.896 29 L HN -0.061 nan 8.230 nan 0.000 0.432 30 E N 0.309 120.445 120.200 -0.107 0.000 2.153 30 E HA -0.208 4.133 4.350 -0.016 0.000 0.194 30 E C 2.048 178.616 176.600 -0.054 0.000 0.988 30 E CA 1.029 57.415 56.400 -0.024 0.000 0.811 30 E CB -0.083 29.641 29.700 0.041 0.000 0.746 30 E HN 0.582 nan 8.360 nan 0.000 0.466 31 E N 0.432 120.611 120.200 -0.035 0.000 2.150 31 E HA -0.092 4.248 4.350 -0.016 0.000 0.193 31 E C 2.246 178.794 176.600 -0.086 0.000 0.985 31 E CA 0.503 56.898 56.400 -0.009 0.000 0.814 31 E CB -0.014 29.752 29.700 0.109 0.000 0.752 31 E HN 0.208 nan 8.360 nan 0.000 0.466 32 L N 0.818 121.933 121.223 -0.180 0.000 2.109 32 L HA -0.130 4.200 4.340 -0.016 0.000 0.207 32 L C 2.593 179.300 176.870 -0.271 0.000 1.086 32 L CA 0.940 55.618 54.840 -0.269 0.000 0.760 32 L CB -0.332 41.496 42.059 -0.383 0.000 0.910 32 L HN 0.040 nan 8.230 nan 0.000 0.437 33 K N 0.763 120.954 120.400 -0.350 0.000 2.063 33 K HA -0.204 4.107 4.320 -0.016 0.000 0.208 33 K C 2.056 178.671 176.600 0.024 0.000 1.048 33 K CA 1.509 57.789 56.287 -0.012 0.000 0.928 33 K CB -0.059 32.483 32.500 0.070 0.000 0.713 33 K HN 0.278 nan 8.250 nan 0.000 0.442 34 A N 0.850 123.663 122.820 -0.012 0.000 2.014 34 A HA -0.033 4.278 4.320 -0.016 0.000 0.218 34 A C 1.312 178.898 177.584 0.003 0.000 1.163 34 A CA 1.005 53.047 52.037 0.007 0.000 0.652 34 A CB -0.424 18.580 19.000 0.008 0.000 0.808 34 A HN 0.533 nan 8.150 nan 0.000 0.449 35 S N -0.903 114.784 115.700 -0.022 0.000 2.640 35 S HA 0.172 4.632 4.470 -0.016 0.000 0.262 35 S C 0.583 175.174 174.600 -0.014 0.000 1.232 35 S CA -0.266 57.935 58.200 0.001 0.000 0.988 35 S CB 0.244 63.461 63.200 0.029 0.000 1.034 35 S HN 0.371 nan 8.310 nan 0.000 0.569 36 Q N 0.074 119.890 119.800 0.027 0.000 2.365 36 Q HA 0.275 4.606 4.340 -0.016 0.000 0.203 36 Q C 0.724 176.682 176.000 -0.070 0.000 0.929 36 Q CA 0.263 56.081 55.803 0.025 0.000 0.948 36 Q CB -0.697 28.094 28.738 0.089 0.000 1.043 36 Q HN 0.772 nan 8.270 nan 0.000 0.505 37 A N 0.587 123.149 122.820 -0.430 0.000 2.565 37 A HA 0.257 4.568 4.320 -0.016 0.000 0.237 37 A C 1.502 178.970 177.584 -0.193 0.000 1.053 37 A CA 0.667 52.287 52.037 -0.695 0.000 0.755 37 A CB 0.211 18.482 19.000 -1.214 0.000 0.980 37 A HN 0.371 nan 8.150 nan 0.000 0.506 38 G N 1.286 110.044 108.800 -0.070 0.000 2.408 38 G HA2 0.346 4.296 3.960 -0.016 0.000 0.217 38 G HA3 0.346 4.296 3.960 -0.016 0.000 0.217 38 G C 0.618 175.574 174.900 0.094 0.000 1.150 38 G CA 1.461 46.590 45.100 0.049 0.000 0.776 38 G HN 1.785 nan 8.290 nan 0.000 0.542 39 A N -1.623 121.154 122.820 -0.073 0.000 2.609 39 A HA 0.747 5.057 4.320 -0.016 0.000 0.291 39 A C -1.341 176.179 177.584 -0.108 0.000 1.096 39 A CA -0.733 51.269 52.037 -0.059 0.000 0.684 39 A CB 0.934 19.809 19.000 -0.207 0.000 1.282 39 A HN 0.857 nan 8.150 nan 0.000 0.412 40 Y N -1.364 118.918 120.300 -0.030 0.000 2.625 40 Y HA 0.848 5.388 4.550 -0.016 0.000 0.338 40 Y C -1.086 174.854 175.900 0.067 0.000 1.123 40 Y CA -1.279 56.789 58.100 -0.053 0.000 1.046 40 Y CB 1.369 39.819 38.460 -0.018 0.000 1.299 40 Y HN 0.817 nan 8.280 nan 0.000 0.464 41 I N 2.403 123.105 120.570 0.221 0.000 2.647 41 I HA 0.512 4.673 4.170 -0.016 0.000 0.295 41 I C -0.312 175.899 176.117 0.157 0.000 1.078 41 I CA -0.740 60.671 61.300 0.186 0.000 1.048 41 I CB 2.398 40.437 38.000 0.065 0.000 1.239 41 I HN 1.017 nan 8.210 nan 0.000 0.421 42 T N 2.562 117.154 114.554 0.063 0.000 2.828 42 T HA 0.251 4.592 4.350 -0.016 0.000 0.290 42 T C 0.010 174.562 174.700 -0.247 0.000 1.019 42 T CA -0.633 61.383 62.100 -0.140 0.000 1.031 42 T CB 0.916 69.512 68.868 -0.454 0.000 1.001 42 T HN 0.596 nan 8.240 nan 0.000 0.531 43 K N 1.611 121.814 120.400 -0.329 0.000 2.489 43 K HA 0.107 4.417 4.320 -0.016 0.000 0.278 43 K C 0.047 176.394 176.600 -0.421 0.000 1.000 43 K CA 0.215 56.322 56.287 -0.300 0.000 1.012 43 K CB -0.262 32.105 32.500 -0.223 0.000 0.903 43 K HN 0.618 nan 8.250 nan 0.000 0.485 44 S N 2.756 118.332 115.700 -0.207 0.000 2.593 44 S HA 0.021 4.481 4.470 -0.016 0.000 0.300 44 S C -0.246 174.257 174.600 -0.162 0.000 1.267 44 S CA 0.168 58.281 58.200 -0.146 0.000 1.065 44 S CB -0.202 62.973 63.200 -0.041 0.000 0.807 44 S HN 0.728 nan 8.310 nan 0.000 0.499 45 S N 2.241 117.882 115.700 -0.097 0.000 2.607 45 S HA 0.836 5.296 4.470 -0.016 0.000 0.303 45 S C -0.193 174.497 174.600 0.150 0.000 1.086 45 S CA -0.852 57.366 58.200 0.030 0.000 0.995 45 S CB 1.724 64.958 63.200 0.057 0.000 1.084 45 S HN 0.714 nan 8.310 nan 0.000 0.507 46 T N -0.614 114.043 114.554 0.172 0.000 2.940 46 T HA 0.532 4.873 4.350 -0.016 0.000 0.288 46 T C 1.158 175.970 174.700 0.187 0.000 1.045 46 T CA -1.071 61.113 62.100 0.140 0.000 1.018 46 T CB 0.717 69.635 68.868 0.084 0.000 1.151 46 T HN 0.488 nan 8.240 nan 0.000 0.529 47 L N -0.143 121.146 121.223 0.109 0.000 2.042 47 L HA 0.008 4.338 4.340 -0.016 0.000 0.210 47 L C 1.184 178.137 176.870 0.138 0.000 1.076 47 L CA 1.506 56.410 54.840 0.107 0.000 0.749 47 L CB -0.264 41.800 42.059 0.009 0.000 0.893 47 L HN 0.744 nan 8.230 nan 0.000 0.432 48 E N 0.150 120.407 120.200 0.094 0.000 2.248 48 E HA 0.156 4.497 4.350 -0.016 0.000 0.272 48 E C -0.280 176.370 176.600 0.083 0.000 1.008 48 E CA -0.644 55.804 56.400 0.080 0.000 0.856 48 E CB 1.249 30.977 29.700 0.047 0.000 1.120 48 E HN -0.012 nan 8.360 nan 0.000 0.397 49 K N 2.453 122.890 120.400 0.061 0.000 2.485 49 K HA -0.001 4.310 4.320 -0.016 0.000 0.277 49 K C -0.572 176.041 176.600 0.023 0.000 0.990 49 K CA 0.518 56.823 56.287 0.031 0.000 0.994 49 K CB 0.518 33.008 32.500 -0.016 0.000 0.906 49 K HN 0.438 nan 8.250 nan 0.000 0.488 50 R N 3.055 123.567 120.500 0.019 0.000 2.575 50 R HA 0.095 4.426 4.340 -0.016 0.000 0.293 50 R C 0.161 176.464 176.300 0.003 0.000 0.983 50 R CA -0.627 55.483 56.100 0.016 0.000 0.887 50 R CB 1.580 31.896 30.300 0.026 0.000 1.184 50 R HN 0.742 nan 8.270 nan 0.000 0.445 51 E N 1.277 121.477 120.200 0.001 0.000 2.216 51 E HA 0.088 4.428 4.350 -0.016 0.000 0.192 51 E C 0.841 177.444 176.600 0.005 0.000 0.988 51 E CA 0.468 56.866 56.400 -0.003 0.000 0.834 51 E CB 0.159 29.858 29.700 -0.003 0.000 0.772 51 E HN 0.853 nan 8.360 nan 0.000 0.479 52 G N 1.144 109.951 108.800 0.011 0.000 2.660 52 G HA2 -0.206 3.744 3.960 -0.016 0.000 0.247 52 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.247 52 G C -0.709 174.203 174.900 0.019 0.000 1.328 52 G CA -0.520 44.591 45.100 0.018 0.000 0.884 52 G HN 0.087 nan 8.290 nan 0.000 0.531 53 N N 1.614 120.329 118.700 0.026 0.000 2.381 53 N HA 0.564 5.295 4.740 -0.016 0.000 0.254 53 N C -2.058 173.468 175.510 0.027 0.000 1.264 53 N CA -0.753 52.313 53.050 0.027 0.000 0.942 53 N CB 0.130 38.637 38.487 0.033 0.000 1.190 53 N HN 0.487 nan 8.380 nan 0.000 0.495 54 P HA 0.121 nan 4.420 nan 0.000 0.269 54 P C -0.451 176.868 177.300 0.031 0.000 1.215 54 P CA 0.074 63.189 63.100 0.025 0.000 0.780 54 P CB 0.617 32.330 31.700 0.022 0.000 0.898 55 L N 3.537 124.778 121.223 0.030 0.000 2.307 55 L HA 0.462 4.793 4.340 -0.016 0.000 0.282 55 L C -2.032 174.859 176.870 0.033 0.000 1.051 55 L CA -1.906 52.956 54.840 0.036 0.000 0.804 55 L CB 1.245 43.326 42.059 0.036 0.000 1.197 55 L HN 0.207 nan 8.230 nan 0.000 0.431 56 P HA 0.400 nan 4.420 nan 0.000 0.298 56 P C -0.649 176.680 177.300 0.049 0.000 1.314 56 P CA -0.678 62.449 63.100 0.046 0.000 0.854 56 P CB 1.657 33.380 31.700 0.039 0.000 1.019 57 R N 1.335 121.877 120.500 0.071 0.000 2.541 57 R HA 0.248 4.578 4.340 -0.016 0.000 0.332 57 R C -0.900 175.464 176.300 0.106 0.000 0.951 57 R CA -0.323 55.821 56.100 0.073 0.000 1.136 57 R CB 0.411 30.755 30.300 0.074 0.000 1.449 57 R HN 0.394 nan 8.270 nan 0.000 0.531 58 Y N 0.547 120.834 120.300 -0.022 0.000 2.441 58 Y HA 0.540 5.080 4.550 -0.016 0.000 0.334 58 Y C -1.805 174.049 175.900 -0.077 0.000 1.061 58 Y CA -0.963 57.096 58.100 -0.070 0.000 1.032 58 Y CB 2.213 40.622 38.460 -0.085 0.000 1.266 58 Y HN -0.147 nan 8.280 nan 0.000 0.441 59 V N 5.387 124.809 119.914 -0.820 0.000 2.686 59 V HA 0.297 4.408 4.120 -0.016 0.000 0.306 59 V C -1.044 174.610 176.094 -0.733 0.000 1.065 59 V CA -1.037 60.938 62.300 -0.542 0.000 0.894 59 V CB 1.963 33.587 31.823 -0.332 0.000 1.004 59 V HN 0.731 nan 8.190 nan 0.000 0.424 60 D N 4.159 124.340 120.400 -0.364 0.000 2.351 60 D HA 0.504 5.135 4.640 -0.016 0.000 0.251 60 D C -0.373 175.768 176.300 -0.265 0.000 1.137 60 D CA 0.328 54.197 54.000 -0.217 0.000 0.879 60 D CB 1.515 42.312 40.800 -0.005 0.000 1.181 60 D HN 0.297 nan 8.370 nan 0.000 0.448 61 L N 1.270 122.339 121.223 -0.256 0.000 2.319 61 L HA 0.262 4.593 4.340 -0.016 0.000 0.267 61 L C 1.786 178.562 176.870 -0.156 0.000 1.011 61 L CA -0.793 53.876 54.840 -0.285 0.000 0.818 61 L CB 1.980 43.853 42.059 -0.311 0.000 1.316 61 L HN 0.387 nan 8.230 nan 0.000 0.432 62 E N 1.259 121.385 120.200 -0.123 0.000 2.118 62 E HA -0.170 4.171 4.350 -0.016 0.000 0.195 62 E C 1.121 177.622 176.600 -0.166 0.000 0.992 62 E CA 1.504 57.845 56.400 -0.098 0.000 0.804 62 E CB 0.139 29.810 29.700 -0.048 0.000 0.741 62 E HN 0.558 nan 8.360 nan 0.000 0.458 63 L N -0.557 120.483 121.223 -0.305 0.000 2.700 63 L HA 0.370 4.701 4.340 -0.016 0.000 0.234 63 L C 0.879 177.447 176.870 -0.503 0.000 1.156 63 L CA 0.088 54.591 54.840 -0.561 0.000 0.946 63 L CB 0.815 42.188 42.059 -1.144 0.000 1.216 63 L HN 0.296 nan 8.230 nan 0.000 0.493 64 G N -0.118 108.582 108.800 -0.166 0.000 2.530 64 G HA2 0.093 4.043 3.960 -0.016 0.000 0.081 64 G HA3 0.093 4.043 3.960 -0.016 0.000 0.081 64 G C -1.100 173.799 174.900 -0.003 0.000 1.062 64 G CA 0.244 45.351 45.100 0.011 0.000 1.108 64 G HN 0.161 nan 8.290 nan 0.000 0.466 65 S N -1.072 114.644 115.700 0.026 0.000 2.570 65 S HA 0.788 5.248 4.470 -0.016 0.000 0.270 65 S C -1.222 173.259 174.600 -0.198 0.000 1.149 65 S CA -0.361 57.720 58.200 -0.198 0.000 0.837 65 S CB 2.145 65.228 63.200 -0.196 0.000 1.124 65 S HN 1.601 nan 8.310 nan 0.000 0.465 66 I N 0.981 121.333 120.570 -0.363 0.000 2.545 66 I HA 0.841 5.001 4.170 -0.016 0.000 0.292 66 I C -0.907 175.035 176.117 -0.292 0.000 1.040 66 I CA -0.666 60.482 61.300 -0.252 0.000 1.068 66 I CB 1.701 39.580 38.000 -0.202 0.000 1.251 66 I HN 1.225 nan 8.210 nan 0.000 0.424 67 A N 4.041 126.784 122.820 -0.128 0.000 2.604 67 A HA 0.686 4.997 4.320 -0.016 0.000 0.295 67 A C -1.204 176.394 177.584 0.023 0.000 1.067 67 A CA -0.467 51.546 52.037 -0.041 0.000 0.683 67 A CB 1.875 20.927 19.000 0.086 0.000 1.281 67 A HN 0.534 nan 8.150 nan 0.000 0.407 68 S N 1.541 117.271 115.700 0.050 0.000 2.317 68 S HA 0.321 4.782 4.470 -0.016 0.000 0.144 68 S C 0.721 175.358 174.600 0.062 0.000 1.660 68 S CA -0.488 57.746 58.200 0.057 0.000 1.273 68 S CB -0.272 62.963 63.200 0.058 0.000 1.330 68 S HN 0.540 nan 8.310 nan 0.000 0.395 69 M N 1.602 121.244 119.600 0.070 0.000 2.132 69 M HA 0.168 4.639 4.480 -0.016 0.000 0.263 69 M C 1.848 178.175 176.300 0.046 0.000 1.065 69 M CA 1.773 57.114 55.300 0.067 0.000 1.122 69 M CB -1.558 31.083 32.600 0.069 0.000 1.365 69 M HN 0.977 nan 8.290 nan 0.000 0.411 70 G N 0.550 109.375 108.800 0.040 0.000 2.142 70 G HA2 -0.216 3.735 3.960 -0.016 0.000 0.225 70 G HA3 -0.216 3.735 3.960 -0.016 0.000 0.225 70 G C 0.283 175.198 174.900 0.026 0.000 1.015 70 G CA 0.056 45.174 45.100 0.031 0.000 0.716 70 G HN 0.491 nan 8.290 nan 0.000 0.508 71 L N -1.550 119.688 121.223 0.026 0.000 3.677 71 L HA -0.122 4.209 4.340 -0.016 0.000 0.464 71 L C -1.427 175.456 176.870 0.022 0.000 1.278 71 L CA 0.455 55.308 54.840 0.021 0.000 0.806 71 L CB -1.253 40.817 42.059 0.020 0.000 1.610 71 L HN 0.387 nan 8.230 nan 0.000 0.867 72 P HA 0.156 nan 4.420 nan 0.000 0.267 72 P C -0.507 176.807 177.300 0.024 0.000 1.209 72 P CA 0.339 63.448 63.100 0.016 0.000 0.763 72 P CB 1.012 32.718 31.700 0.009 0.000 0.816 73 N N 1.346 120.070 118.700 0.039 0.000 3.046 73 N HA 0.214 4.945 4.740 -0.016 0.000 0.243 73 N C -0.414 175.137 175.510 0.069 0.000 1.452 73 N CA -0.918 52.197 53.050 0.108 0.000 0.882 73 N CB 0.213 38.780 38.487 0.133 0.000 1.425 73 N HN 0.056 nan 8.380 nan 0.000 0.517 74 L N 0.006 121.274 121.223 0.076 0.000 2.611 74 L HA 0.481 4.811 4.340 -0.016 0.000 0.229 74 L C 0.686 177.486 176.870 -0.115 0.000 1.137 74 L CA 0.455 55.120 54.840 -0.291 0.000 0.901 74 L CB -0.795 40.636 42.059 -1.047 0.000 1.098 74 L HN 1.003 nan 8.230 nan 0.000 0.456 75 G N -0.794 108.118 108.800 0.186 0.000 2.712 75 G HA2 -0.283 3.667 3.960 -0.016 0.000 0.686 75 G HA3 -0.283 3.667 3.960 -0.016 0.000 0.686 75 G C -0.104 175.043 174.900 0.412 0.000 1.181 75 G CA -0.244 45.004 45.100 0.247 0.000 0.762 75 G HN 0.016 nan 8.290 nan 0.000 0.641 76 F N 1.186 121.317 119.950 0.301 0.000 2.091 76 F HA -0.127 4.391 4.527 -0.015 0.000 0.299 76 F C 2.227 178.243 175.800 0.360 0.000 1.103 76 F CA 2.764 60.995 58.000 0.384 0.000 1.228 76 F CB 0.019 39.172 39.000 0.254 0.000 0.984 76 F HN 0.509 nan 8.300 nan 0.000 0.477 77 D N -0.842 119.748 120.400 0.316 0.000 2.149 77 D HA -0.252 4.379 4.640 -0.016 0.000 0.198 77 D C 1.963 178.295 176.300 0.054 0.000 0.990 77 D CA 1.647 55.727 54.000 0.133 0.000 0.839 77 D CB -0.841 40.069 40.800 0.184 0.000 0.948 77 D HN 0.506 nan 8.370 nan 0.000 0.460 78 Y N 0.435 120.675 120.300 -0.099 0.000 2.097 78 Y HA -0.344 4.196 4.550 -0.016 0.000 0.282 78 Y C 2.063 177.805 175.900 -0.263 0.000 1.152 78 Y CA 1.711 59.667 58.100 -0.239 0.000 1.136 78 Y CB -0.571 37.625 38.460 -0.440 0.000 0.975 78 Y HN -0.033 nan 8.280 nan 0.000 0.498 79 Y N -0.657 119.705 120.300 0.103 0.000 2.181 79 Y HA -0.222 4.319 4.550 -0.015 0.000 0.288 79 Y C 2.332 178.277 175.900 0.074 0.000 1.146 79 Y CA 1.417 59.489 58.100 -0.046 0.000 1.164 79 Y CB -1.001 37.246 38.460 -0.356 0.000 0.982 79 Y HN 0.268 nan 8.280 nan 0.000 0.515 80 L N 0.267 121.567 121.223 0.129 0.000 2.017 80 L HA -0.211 4.120 4.340 -0.016 0.000 0.208 80 L C 1.832 178.684 176.870 -0.030 0.000 1.073 80 L CA 1.929 56.730 54.840 -0.065 0.000 0.745 80 L CB -0.820 40.945 42.059 -0.489 0.000 0.894 80 L HN 0.100 nan 8.230 nan 0.000 0.432 81 D N -1.347 119.025 120.400 -0.046 0.000 2.116 81 D HA -0.294 4.337 4.640 -0.016 0.000 0.193 81 D C 2.024 178.309 176.300 -0.026 0.000 0.998 81 D CA 1.983 55.959 54.000 -0.041 0.000 0.836 81 D CB -0.403 40.359 40.800 -0.064 0.000 0.951 81 D HN 0.530 nan 8.370 nan 0.000 0.449 82 Y N 1.839 122.037 120.300 -0.170 0.000 2.097 82 Y HA -0.270 4.271 4.550 -0.016 0.000 0.282 82 Y C 2.275 178.182 175.900 0.011 0.000 1.152 82 Y CA 2.192 60.211 58.100 -0.134 0.000 1.136 82 Y CB -0.438 37.896 38.460 -0.210 0.000 0.975 82 Y HN -0.060 nan 8.280 nan 0.000 0.498 83 V N -1.243 118.720 119.914 0.082 0.000 2.548 83 V HA -0.212 3.898 4.120 -0.016 0.000 0.249 83 V C 2.179 178.304 176.094 0.051 0.000 1.055 83 V CA 1.849 64.187 62.300 0.063 0.000 1.065 83 V CB -1.112 30.882 31.823 0.284 0.000 0.681 83 V HN 0.484 nan 8.190 nan 0.000 0.462 84 L N -0.340 120.911 121.223 0.046 0.000 2.141 84 L HA -0.091 4.239 4.340 -0.016 0.000 0.209 84 L C 2.839 179.701 176.870 -0.014 0.000 1.094 84 L CA 1.832 56.703 54.840 0.052 0.000 0.763 84 L CB -0.544 41.538 42.059 0.038 0.000 0.908 84 L HN 0.305 nan 8.230 nan 0.000 0.437 85 K N -0.050 120.305 120.400 -0.075 0.000 2.167 85 K HA -0.085 4.226 4.320 -0.016 0.000 0.203 85 K C 1.842 178.364 176.600 -0.130 0.000 1.052 85 K CA 1.146 57.378 56.287 -0.091 0.000 0.956 85 K CB -0.147 32.297 32.500 -0.093 0.000 0.735 85 K HN 0.450 nan 8.250 nan 0.000 0.451 86 N N 1.004 119.562 118.700 -0.237 0.000 2.300 86 N HA -0.215 4.516 4.740 -0.016 0.000 0.179 86 N C 1.823 177.280 175.510 -0.087 0.000 1.016 86 N CA 0.840 53.760 53.050 -0.217 0.000 0.876 86 N CB -0.009 38.222 38.487 -0.426 0.000 0.979 86 N HN 0.228 nan 8.380 nan 0.000 0.432 87 Q N 1.072 120.845 119.800 -0.045 0.000 2.061 87 Q HA -0.139 4.191 4.340 -0.016 0.000 0.204 87 Q C 1.677 177.661 176.000 -0.026 0.000 0.984 87 Q CA 1.621 57.415 55.803 -0.016 0.000 0.846 87 Q CB 0.046 28.797 28.738 0.022 0.000 0.902 87 Q HN 0.414 nan 8.270 nan 0.000 0.421 88 K N 0.207 120.591 120.400 -0.026 0.000 2.152 88 K HA -0.183 4.128 4.320 -0.016 0.000 0.206 88 K C 1.864 178.450 176.600 -0.024 0.000 1.048 88 K CA 1.638 57.910 56.287 -0.024 0.000 0.933 88 K CB -0.043 32.443 32.500 -0.022 0.000 0.721 88 K HN 0.368 nan 8.250 nan 0.000 0.447 89 E N 0.662 120.845 120.200 -0.028 0.000 2.274 89 E HA -0.046 4.295 4.350 -0.016 0.000 0.194 89 E C -0.168 176.424 176.600 -0.014 0.000 0.996 89 E CA 0.064 56.453 56.400 -0.019 0.000 0.840 89 E CB -0.084 29.605 29.700 -0.018 0.000 0.772 89 E HN 0.286 nan 8.360 nan 0.000 0.491 90 N N -0.256 118.434 118.700 -0.017 0.000 2.725 90 N HA -0.212 4.519 4.740 -0.016 0.000 0.251 90 N C -0.232 175.275 175.510 -0.006 0.000 1.031 90 N CA 0.628 53.668 53.050 -0.017 0.000 0.720 90 N CB -0.886 37.587 38.487 -0.022 0.000 0.930 90 N HN 0.197 nan 8.380 nan 0.000 0.543 91 A N 0.012 122.837 122.820 0.007 0.000 2.535 91 A HA 0.144 4.455 4.320 -0.016 0.000 0.273 91 A C 0.702 178.312 177.584 0.043 0.000 1.267 91 A CA 0.108 52.159 52.037 0.023 0.000 0.940 91 A CB 0.492 19.509 19.000 0.028 0.000 1.101 91 A HN 0.517 nan 8.150 nan 0.000 0.521 92 Q N -0.614 119.207 119.800 0.036 0.000 2.575 92 Q HA 0.344 4.675 4.340 -0.016 0.000 0.290 92 Q C -1.759 174.250 176.000 0.014 0.000 0.963 92 Q CA -0.944 54.889 55.803 0.050 0.000 0.783 92 Q CB 0.604 29.406 28.738 0.106 0.000 1.467 92 Q HN 0.238 nan 8.270 nan 0.000 0.402 93 E N 0.810 121.019 120.200 0.015 0.000 2.180 93 E HA 0.472 4.813 4.350 -0.016 0.000 0.283 93 E C 0.225 176.782 176.600 -0.072 0.000 1.061 93 E CA 0.340 56.718 56.400 -0.038 0.000 0.861 93 E CB 0.811 30.498 29.700 -0.022 0.000 1.056 93 E HN 0.913 nan 8.360 nan 0.000 0.407 94 G N 4.480 113.165 108.800 -0.192 0.000 2.719 94 G HA2 -0.145 3.806 3.960 -0.016 0.000 0.686 94 G HA3 -0.145 3.806 3.960 -0.016 0.000 0.686 94 G C -2.730 172.144 174.900 -0.045 0.000 1.201 94 G CA -1.117 43.776 45.100 -0.344 0.000 0.768 94 G HN 0.403 nan 8.290 nan 0.000 0.629 95 P HA 0.400 nan 4.420 nan 0.000 0.272 95 P C 0.436 177.816 177.300 0.134 0.000 1.223 95 P CA -0.349 62.755 63.100 0.006 0.000 0.784 95 P CB 0.694 32.332 31.700 -0.103 0.000 0.923 96 I N 1.830 122.459 120.570 0.099 0.000 2.720 96 I HA 0.165 4.326 4.170 -0.016 0.000 0.287 96 I C 0.762 177.112 176.117 0.388 0.000 1.090 96 I CA 0.030 61.429 61.300 0.165 0.000 1.384 96 I CB -0.650 37.478 38.000 0.214 0.000 1.420 96 I HN 0.212 nan 8.210 nan 0.000 0.575 97 F N 4.755 124.827 119.950 0.204 0.000 2.450 97 F HA 0.403 4.920 4.527 -0.016 0.000 0.332 97 F C -0.124 175.888 175.800 0.353 0.000 1.093 97 F CA -0.780 57.415 58.000 0.325 0.000 1.003 97 F CB 1.235 40.360 39.000 0.207 0.000 1.151 97 F HN 0.144 nan 8.300 nan 0.000 0.474 98 F N 2.332 122.527 119.950 0.409 0.000 2.445 98 F HA 0.462 4.979 4.527 -0.017 0.000 0.348 98 F C -0.223 175.675 175.800 0.164 0.000 1.125 98 F CA -0.686 57.424 58.000 0.183 0.000 0.983 98 F CB 1.231 40.198 39.000 -0.056 0.000 1.198 98 F HN 0.301 nan 8.300 nan 0.000 0.436 99 S N 7.329 123.109 115.700 0.133 0.000 2.480 99 S HA 0.735 5.196 4.470 -0.016 0.000 0.286 99 S C -0.445 174.246 174.600 0.150 0.000 1.180 99 S CA -0.619 57.675 58.200 0.156 0.000 1.075 99 S CB 0.168 63.391 63.200 0.040 0.000 0.996 99 S HN 0.596 nan 8.310 nan 0.000 0.487 100 I N 1.871 122.568 120.570 0.213 0.000 2.530 100 I HA 0.898 5.058 4.170 -0.016 0.000 0.297 100 I C -0.331 175.834 176.117 0.080 0.000 1.011 100 I CA -1.157 60.259 61.300 0.193 0.000 1.107 100 I CB 2.091 40.228 38.000 0.228 0.000 1.285 100 I HN 0.617 nan 8.210 nan 0.000 0.436 101 A N 4.373 127.230 122.820 0.061 0.000 3.370 101 A HA 0.663 4.974 4.320 -0.016 0.000 0.295 101 A C 0.305 177.903 177.584 0.023 0.000 1.030 101 A CA -0.338 51.715 52.037 0.025 0.000 0.883 101 A CB -0.106 18.903 19.000 0.015 0.000 1.191 101 A HN 1.051 nan 8.150 nan 0.000 0.507 102 G N 0.593 109.401 108.800 0.013 0.000 2.474 102 G HA2 0.339 4.289 3.960 -0.016 0.000 0.233 102 G HA3 0.339 4.289 3.960 -0.016 0.000 0.233 102 G C 0.848 175.747 174.900 -0.002 0.000 1.278 102 G CA -0.329 44.772 45.100 0.001 0.000 0.861 102 G HN 0.467 nan 8.290 nan 0.000 0.567 103 M N 0.936 120.536 119.600 0.000 0.000 2.619 103 M HA 0.080 4.550 4.480 -0.016 0.000 0.251 103 M C 1.047 177.342 176.300 -0.008 0.000 1.106 103 M CA 0.593 55.892 55.300 -0.001 0.000 1.086 103 M CB -1.323 31.279 32.600 0.003 0.000 1.465 103 M HN 0.643 nan 8.290 nan 0.000 0.506 104 S N -1.984 113.708 115.700 -0.014 0.000 2.625 104 S HA 0.726 5.187 4.470 -0.016 0.000 0.271 104 S C 0.646 175.233 174.600 -0.023 0.000 1.161 104 S CA -0.381 57.810 58.200 -0.016 0.000 0.820 104 S CB 1.568 64.759 63.200 -0.016 0.000 1.137 104 S HN 0.088 nan 8.310 nan 0.000 0.470 105 A N 1.170 123.978 122.820 -0.020 0.000 1.883 105 A HA 0.172 4.483 4.320 -0.016 0.000 0.217 105 A C 2.343 179.910 177.584 -0.029 0.000 1.186 105 A CA 2.329 54.352 52.037 -0.023 0.000 0.624 105 A CB -1.720 17.272 19.000 -0.013 0.000 0.822 105 A HN 1.616 nan 8.150 nan 0.000 0.444 106 A N -0.692 122.111 122.820 -0.028 0.000 1.908 106 A HA -0.209 4.102 4.320 -0.016 0.000 0.218 106 A C 2.011 179.561 177.584 -0.056 0.000 1.181 106 A CA 1.869 53.883 52.037 -0.039 0.000 0.627 106 A CB -0.553 18.427 19.000 -0.034 0.000 0.818 106 A HN 0.660 nan 8.150 nan 0.000 0.445 107 E N -0.318 119.851 120.200 -0.052 0.000 2.051 107 E HA -0.198 4.143 4.350 -0.016 0.000 0.192 107 E C 1.870 178.416 176.600 -0.090 0.000 0.991 107 E CA 1.124 57.483 56.400 -0.069 0.000 0.799 107 E CB -0.117 29.557 29.700 -0.043 0.000 0.748 107 E HN 0.563 nan 8.360 nan 0.000 0.449 108 N N 0.699 119.358 118.700 -0.067 0.000 2.069 108 N HA -0.172 4.558 4.740 -0.016 0.000 0.191 108 N C 1.803 177.264 175.510 -0.082 0.000 1.031 108 N CA 0.964 53.967 53.050 -0.078 0.000 0.852 108 N CB -0.214 38.230 38.487 -0.071 0.000 1.018 108 N HN 0.199 nan 8.380 nan 0.000 0.423 109 I N 1.320 121.862 120.570 -0.047 0.000 2.226 109 I HA -0.161 4.000 4.170 -0.016 0.000 0.245 109 I C 2.323 178.389 176.117 -0.086 0.000 1.100 109 I CA 0.628 61.935 61.300 0.011 0.000 1.374 109 I CB -1.518 36.487 38.000 0.009 0.000 1.057 109 I HN 0.010 nan 8.210 nan 0.000 0.413 110 A N 0.470 123.207 122.820 -0.137 0.000 1.902 110 A HA -0.196 4.114 4.320 -0.016 0.000 0.217 110 A C 2.401 179.818 177.584 -0.278 0.000 1.181 110 A CA 1.556 53.477 52.037 -0.194 0.000 0.623 110 A CB -0.507 18.389 19.000 -0.173 0.000 0.818 110 A HN 0.335 nan 8.150 nan 0.000 0.443 111 M N -0.763 118.624 119.600 -0.355 0.000 2.132 111 M HA -0.081 4.389 4.480 -0.016 0.000 0.263 111 M C 2.127 178.274 176.300 -0.255 0.000 1.065 111 M CA 1.296 56.220 55.300 -0.627 0.000 1.122 111 M CB -0.492 31.789 32.600 -0.530 0.000 1.365 111 M HN 0.369 nan 8.290 nan 0.000 0.411 112 L N -0.103 121.066 121.223 -0.089 0.000 2.083 112 L HA -0.224 4.107 4.340 -0.016 0.000 0.209 112 L C 2.419 179.508 176.870 0.364 0.000 1.083 112 L CA 1.346 56.225 54.840 0.066 0.000 0.752 112 L CB -0.560 41.454 42.059 -0.076 0.000 0.899 112 L HN 0.262 nan 8.230 nan 0.000 0.433 113 K N 0.131 120.609 120.400 0.131 0.000 2.097 113 K HA -0.180 4.131 4.320 -0.016 0.000 0.206 113 K C 2.134 178.761 176.600 0.046 0.000 1.049 113 K CA 1.310 57.586 56.287 -0.018 0.000 0.933 113 K CB -0.025 32.284 32.500 -0.318 0.000 0.717 113 K HN 0.262 nan 8.250 nan 0.000 0.442 114 K N 0.636 121.041 120.400 0.009 0.000 2.057 114 K HA -0.074 4.237 4.320 -0.016 0.000 0.206 114 K C 2.061 178.784 176.600 0.204 0.000 1.050 114 K CA 1.163 57.504 56.287 0.090 0.000 0.935 114 K CB -0.099 32.449 32.500 0.079 0.000 0.715 114 K HN 0.092 nan 8.250 nan 0.000 0.439 115 I N 1.016 121.744 120.570 0.263 0.000 2.226 115 I HA -0.299 3.862 4.170 -0.016 0.000 0.245 115 I C 2.697 178.959 176.117 0.241 0.000 1.100 115 I CA 1.125 62.575 61.300 0.251 0.000 1.374 115 I CB -0.194 37.983 38.000 0.295 0.000 1.057 115 I HN 0.174 nan 8.210 nan 0.000 0.413 116 Q N 1.479 121.444 119.800 0.275 0.000 2.050 116 Q HA -0.239 4.091 4.340 -0.016 0.000 0.202 116 Q C 1.922 177.957 176.000 0.057 0.000 0.980 116 Q CA 1.870 57.727 55.803 0.089 0.000 0.840 116 Q CB -0.151 28.715 28.738 0.214 0.000 0.898 116 Q HN 0.486 nan 8.270 nan 0.000 0.424 117 E N 0.209 120.458 120.200 0.081 0.000 2.208 117 E HA -0.044 4.296 4.350 -0.016 0.000 0.193 117 E C 0.761 177.393 176.600 0.053 0.000 0.988 117 E CA 0.536 56.965 56.400 0.049 0.000 0.828 117 E CB -0.055 29.667 29.700 0.036 0.000 0.763 117 E HN 0.428 nan 8.360 nan 0.000 0.478 118 S N 0.757 116.506 115.700 0.082 0.000 2.626 118 S HA 0.005 4.466 4.470 -0.016 0.000 0.257 118 S C 0.609 175.254 174.600 0.075 0.000 1.288 118 S CA -0.544 57.705 58.200 0.081 0.000 0.980 118 S CB 0.761 64.019 63.200 0.096 0.000 0.975 118 S HN -0.112 nan 8.310 nan 0.000 0.577 119 D N -0.215 120.231 120.400 0.075 0.000 2.336 119 D HA 0.185 4.816 4.640 -0.016 0.000 0.229 119 D C -0.079 176.275 176.300 0.091 0.000 1.061 119 D CA 0.016 54.049 54.000 0.055 0.000 0.875 119 D CB -0.540 40.283 40.800 0.037 0.000 0.904 119 D HN 0.479 nan 8.370 nan 0.000 0.525 120 F N 2.094 122.025 119.950 -0.031 0.000 2.608 120 F HA -0.005 4.512 4.527 -0.016 0.000 0.380 120 F C 1.425 177.201 175.800 -0.039 0.000 1.083 120 F CA -0.400 57.582 58.000 -0.030 0.000 1.266 120 F CB 0.743 39.720 39.000 -0.038 0.000 1.076 120 F HN -0.190 nan 8.300 nan 0.000 0.574 121 S N 2.985 118.362 115.700 -0.538 0.000 2.629 121 S HA 0.397 4.857 4.470 -0.016 0.000 0.236 121 S C 0.815 174.972 174.600 -0.739 0.000 1.010 121 S CA -0.048 57.851 58.200 -0.502 0.000 0.981 121 S CB -0.388 62.652 63.200 -0.265 0.000 0.919 121 S HN 0.801 nan 8.310 nan 0.000 0.514 122 G N 1.507 109.384 108.800 -1.539 0.000 2.582 122 G HA2 0.647 4.598 3.960 -0.016 0.000 0.232 122 G HA3 0.647 4.598 3.960 -0.016 0.000 0.232 122 G C -0.437 174.064 174.900 -0.665 0.000 1.458 122 G CA -0.946 43.537 45.100 -1.029 0.000 1.062 122 G HN 0.408 nan 8.290 nan 0.000 0.566 123 I N -0.273 120.162 120.570 -0.225 0.000 2.441 123 I HA 0.325 4.485 4.170 -0.016 0.000 0.295 123 I C -0.214 176.119 176.117 0.359 0.000 0.994 123 I CA -0.393 60.880 61.300 -0.045 0.000 1.144 123 I CB 2.391 40.067 38.000 -0.540 0.000 1.314 123 I HN 0.214 nan 8.210 nan 0.000 0.445 124 T N 4.517 119.323 114.554 0.419 0.000 2.859 124 T HA 0.301 4.642 4.350 -0.016 0.000 0.281 124 T C -0.562 174.329 174.700 0.319 0.000 1.005 124 T CA -0.558 61.797 62.100 0.425 0.000 1.025 124 T CB 1.415 70.492 68.868 0.349 0.000 0.977 124 T HN 0.537 nan 8.240 nan 0.000 0.458 125 E N 2.467 122.865 120.200 0.330 0.000 2.155 125 E HA 0.420 4.760 4.350 -0.016 0.000 0.264 125 E C -1.308 175.352 176.600 0.100 0.000 0.886 125 E CA -0.854 55.682 56.400 0.226 0.000 0.752 125 E CB 0.869 30.797 29.700 0.379 0.000 1.133 125 E HN 0.309 nan 8.360 nan 0.000 0.414 126 L N 5.481 126.690 121.223 -0.023 0.000 2.261 126 L HA 0.343 4.674 4.340 -0.016 0.000 0.289 126 L C -0.759 176.096 176.870 -0.026 0.000 1.059 126 L CA -0.295 54.512 54.840 -0.056 0.000 0.816 126 L CB 0.661 42.626 42.059 -0.158 0.000 1.191 126 L HN 0.440 nan 8.230 nan 0.000 0.431 127 N N 5.429 124.129 118.700 -0.000 0.000 2.415 127 N HA 0.162 4.893 4.740 -0.016 0.000 0.246 127 N C -0.124 175.374 175.510 -0.019 0.000 1.078 127 N CA -0.058 52.994 53.050 0.004 0.000 0.942 127 N CB 0.421 38.918 38.487 0.017 0.000 1.140 127 N HN 0.766 nan 8.380 nan 0.000 0.501 128 L N 2.083 123.290 121.223 -0.026 0.000 2.791 128 L HA 0.185 4.515 4.340 -0.016 0.000 0.239 128 L C 0.478 177.303 176.870 -0.074 0.000 1.203 128 L CA -0.039 54.777 54.840 -0.039 0.000 1.002 128 L CB -0.240 41.806 42.059 -0.021 0.000 1.295 128 L HN 0.551 nan 8.230 nan 0.000 0.504 129 S N -3.023 112.632 115.700 -0.074 0.000 3.067 129 S HA 0.026 4.487 4.470 -0.016 0.000 0.253 129 S C 0.158 174.711 174.600 -0.077 0.000 0.942 129 S CA -0.591 57.534 58.200 -0.125 0.000 1.197 129 S CB -0.557 62.558 63.200 -0.141 0.000 1.143 129 S HN 0.272 nan 8.310 nan 0.000 0.638 130 C N 5.395 124.673 119.300 -0.038 0.000 2.590 130 C HA 0.368 4.818 4.460 -0.016 0.000 0.411 130 C C -1.352 173.632 174.990 -0.010 0.000 1.420 130 C CA -0.635 58.376 59.018 -0.012 0.000 1.643 130 C CB 0.350 28.088 27.740 -0.002 0.000 2.528 130 C HN 0.501 nan 8.230 nan 0.000 0.606 131 P HA 0.192 nan 4.420 nan 0.000 0.280 131 P C -0.029 177.295 177.300 0.041 0.000 1.431 131 P CA 0.450 63.567 63.100 0.029 0.000 1.058 131 P CB 0.160 31.890 31.700 0.050 0.000 1.521 132 N N -0.610 118.110 118.700 0.033 0.000 2.159 132 N HA 0.102 4.833 4.740 -0.016 0.000 0.217 132 N C -0.174 175.353 175.510 0.029 0.000 1.223 132 N CA 0.065 53.139 53.050 0.039 0.000 0.896 132 N CB 1.428 39.941 38.487 0.044 0.000 1.064 132 N HN -0.045 nan 8.380 nan 0.000 0.518 133 V N 3.498 123.424 119.914 0.019 0.000 2.432 133 V HA 0.261 4.372 4.120 -0.016 0.000 0.271 133 V C -2.090 174.009 176.094 0.008 0.000 1.046 133 V CA -1.528 60.780 62.300 0.014 0.000 0.945 133 V CB 1.139 32.968 31.823 0.010 0.000 0.992 133 V HN -0.077 nan 8.190 nan 0.000 0.471 134 P HA 0.150 nan 4.420 nan 0.000 0.260 134 P C 0.950 178.244 177.300 -0.008 0.000 1.185 134 P CA 1.294 64.391 63.100 -0.005 0.000 0.763 134 P CB 0.360 32.057 31.700 -0.004 0.000 0.776 135 G N 1.998 110.788 108.800 -0.015 0.000 2.159 135 G HA2 -0.212 3.739 3.960 -0.016 0.000 0.256 135 G HA3 -0.212 3.739 3.960 -0.016 0.000 0.256 135 G C -0.025 174.869 174.900 -0.009 0.000 0.977 135 G CA -0.222 44.869 45.100 -0.015 0.000 0.652 135 G HN 0.503 nan 8.290 nan 0.000 0.531 136 K N 1.132 121.529 120.400 -0.005 0.000 2.572 136 K HA 0.426 4.737 4.320 -0.016 0.000 0.244 136 K C -2.449 174.151 176.600 0.001 0.000 0.965 136 K CA -1.597 54.689 56.287 -0.003 0.000 0.943 136 K CB 2.335 34.834 32.500 -0.002 0.000 1.154 136 K HN 0.162 nan 8.250 nan 0.000 0.447 137 P HA 0.142 nan 4.420 nan 0.000 0.272 137 P C -0.618 176.683 177.300 0.003 0.000 1.230 137 P CA -0.512 62.599 63.100 0.018 0.000 0.788 137 P CB 0.553 32.270 31.700 0.028 0.000 0.949 138 Q N 0.739 120.536 119.800 -0.005 0.000 2.244 138 Q HA 0.016 4.347 4.340 -0.016 0.000 0.276 138 Q C 1.001 176.949 176.000 -0.088 0.000 1.122 138 Q CA 0.032 55.772 55.803 -0.106 0.000 0.920 138 Q CB -0.040 28.512 28.738 -0.311 0.000 1.186 138 Q HN 0.329 nan 8.270 nan 0.000 0.393 139 L N 3.141 124.325 121.223 -0.065 0.000 2.127 139 L HA -0.138 4.192 4.340 -0.016 0.000 0.211 139 L C 1.489 178.356 176.870 -0.004 0.000 1.089 139 L CA 2.140 56.965 54.840 -0.025 0.000 0.757 139 L CB -0.325 41.724 42.059 -0.015 0.000 0.899 139 L HN 0.763 nan 8.230 nan 0.000 0.434 140 A N -2.418 120.378 122.820 -0.039 0.000 2.259 140 A HA -0.010 4.301 4.320 -0.016 0.000 0.208 140 A C 0.999 178.705 177.584 0.203 0.000 1.201 140 A CA 0.103 52.197 52.037 0.096 0.000 0.824 140 A CB -0.745 18.321 19.000 0.109 0.000 0.838 140 A HN 0.505 nan 8.150 nan 0.000 0.485 141 Y N -0.466 119.847 120.300 0.022 0.000 2.466 141 Y HA 0.163 4.702 4.550 -0.019 0.000 0.272 141 Y C 0.391 176.023 175.900 -0.447 0.000 1.169 141 Y CA -0.903 57.101 58.100 -0.161 0.000 1.285 141 Y CB 0.258 38.655 38.460 -0.105 0.000 1.078 141 Y HN 0.295 nan 8.280 nan 0.000 0.523 142 D N -0.217 120.099 120.400 -0.141 0.000 2.477 142 D HA 0.106 4.737 4.640 -0.016 0.000 0.239 142 D C 0.526 176.787 176.300 -0.064 0.000 1.102 142 D CA -0.318 53.573 54.000 -0.181 0.000 0.901 142 D CB -0.027 40.742 40.800 -0.053 0.000 1.026 142 D HN -0.086 nan 8.370 nan 0.000 0.515 143 F N 1.597 121.583 119.950 0.061 0.000 2.126 143 F HA -0.083 4.446 4.527 0.003 0.000 0.299 143 F C 2.351 178.186 175.800 0.059 0.000 1.096 143 F CA 0.824 58.857 58.000 0.055 0.000 1.255 143 F CB -0.630 38.383 39.000 0.023 0.000 0.997 143 F HN 0.435 nan 8.300 nan 0.000 0.479 144 E N 0.424 120.745 120.200 0.201 0.000 2.058 144 E HA -0.213 4.128 4.350 -0.016 0.000 0.194 144 E C 2.361 179.028 176.600 0.111 0.000 0.997 144 E CA 1.234 57.716 56.400 0.137 0.000 0.801 144 E CB -0.229 29.525 29.700 0.091 0.000 0.746 144 E HN 0.280 nan 8.360 nan 0.000 0.450 145 A N 0.177 123.047 122.820 0.082 0.000 1.933 145 A HA -0.150 4.161 4.320 -0.016 0.000 0.218 145 A C 2.370 180.000 177.584 0.075 0.000 1.175 145 A CA 1.947 54.021 52.037 0.062 0.000 0.628 145 A CB -0.853 18.168 19.000 0.034 0.000 0.814 145 A HN 0.344 nan 8.150 nan 0.000 0.444 146 T N -0.642 113.978 114.554 0.111 0.000 2.777 146 T HA -0.136 4.205 4.350 -0.016 0.000 0.266 146 T C 1.869 176.644 174.700 0.125 0.000 1.040 146 T CA 1.553 63.723 62.100 0.116 0.000 1.141 146 T CB -0.174 68.804 68.868 0.184 0.000 0.868 146 T HN 0.723 nan 8.240 nan 0.000 0.444 147 E N 0.961 121.266 120.200 0.176 0.000 2.077 147 E HA -0.170 4.171 4.350 -0.016 0.000 0.193 147 E C 2.242 178.955 176.600 0.188 0.000 0.989 147 E CA 1.110 57.648 56.400 0.230 0.000 0.800 147 E CB -0.042 29.788 29.700 0.218 0.000 0.746 147 E HN 0.389 nan 8.360 nan 0.000 0.452 148 K N 0.283 120.760 120.400 0.128 0.000 2.032 148 K HA -0.205 4.106 4.320 -0.016 0.000 0.209 148 K C 2.292 178.929 176.600 0.061 0.000 1.048 148 K CA 1.359 57.704 56.287 0.097 0.000 0.927 148 K CB -0.234 32.309 32.500 0.072 0.000 0.712 148 K HN 0.157 nan 8.250 nan 0.000 0.441 149 L N 1.613 122.853 121.223 0.028 0.000 1.989 149 L HA -0.167 4.163 4.340 -0.016 0.000 0.211 149 L C 2.038 178.851 176.870 -0.095 0.000 1.071 149 L CA 1.649 56.475 54.840 -0.024 0.000 0.749 149 L CB -0.487 41.549 42.059 -0.038 0.000 0.890 149 L HN 0.259 nan 8.230 nan 0.000 0.431 150 L N -0.753 120.387 121.223 -0.138 0.000 2.083 150 L HA -0.233 4.097 4.340 -0.016 0.000 0.209 150 L C 2.634 179.287 176.870 -0.362 0.000 1.083 150 L CA 1.432 56.046 54.840 -0.376 0.000 0.752 150 L CB -0.638 41.074 42.059 -0.579 0.000 0.899 150 L HN 0.298 nan 8.230 nan 0.000 0.433 151 K N -0.037 120.346 120.400 -0.028 0.000 2.063 151 K HA -0.259 4.051 4.320 -0.016 0.000 0.208 151 K C 2.041 178.707 176.600 0.109 0.000 1.048 151 K CA 1.696 58.116 56.287 0.223 0.000 0.928 151 K CB -0.142 32.532 32.500 0.290 0.000 0.713 151 K HN 0.329 nan 8.250 nan 0.000 0.442 152 E N 0.814 121.042 120.200 0.047 0.000 2.077 152 E HA -0.168 4.173 4.350 -0.016 0.000 0.193 152 E C 1.958 178.544 176.600 -0.023 0.000 0.989 152 E CA 0.972 57.411 56.400 0.066 0.000 0.800 152 E CB 0.157 29.907 29.700 0.083 0.000 0.746 152 E HN 0.014 nan 8.360 nan 0.000 0.452 153 V N 0.442 120.200 119.914 -0.261 0.000 2.332 153 V HA -0.242 3.869 4.120 -0.016 0.000 0.248 153 V C 1.825 177.342 176.094 -0.961 0.000 1.055 153 V CA 1.699 63.551 62.300 -0.748 0.000 1.038 153 V CB -0.513 30.796 31.823 -0.857 0.000 0.651 153 V HN 0.305 nan 8.190 nan 0.000 0.450 154 F N 0.732 120.472 119.950 -0.351 0.000 2.811 154 F HA -0.014 4.503 4.527 -0.017 0.000 0.301 154 F C 2.415 178.160 175.800 -0.091 0.000 1.151 154 F CA 1.051 58.929 58.000 -0.204 0.000 1.412 154 F CB -0.920 38.030 39.000 -0.082 0.000 1.113 154 F HN 0.287 nan 8.300 nan 0.000 0.579 155 T N -2.545 112.039 114.554 0.051 0.000 3.035 155 T HA -0.168 4.173 4.350 -0.016 0.000 0.268 155 T C 1.376 176.189 174.700 0.188 0.000 1.109 155 T CA 1.400 63.588 62.100 0.147 0.000 1.119 155 T CB -0.656 68.330 68.868 0.198 0.000 0.900 155 T HN 0.399 nan 8.240 nan 0.000 0.503 156 F N -1.800 118.195 119.950 0.075 0.000 2.856 156 F HA 0.559 5.076 4.527 -0.017 0.000 0.338 156 F C 0.074 175.919 175.800 0.074 0.000 1.005 156 F CA -1.856 56.181 58.000 0.062 0.000 1.155 156 F CB 0.149 39.175 39.000 0.044 0.000 1.010 156 F HN 0.031 nan 8.300 nan 0.000 0.587 157 F N 3.698 123.264 119.950 -0.640 0.000 2.390 157 F HA 0.411 4.930 4.527 -0.014 0.000 0.361 157 F C 1.291 176.995 175.800 -0.161 0.000 1.124 157 F CA -0.197 57.549 58.000 -0.425 0.000 1.149 157 F CB 1.280 39.822 39.000 -0.763 0.000 1.160 157 F HN 0.181 nan 8.300 nan 0.000 0.501 158 T N 1.159 115.490 114.554 -0.372 0.000 3.054 158 T HA 0.287 4.628 4.350 -0.016 0.000 0.255 158 T C 0.603 175.145 174.700 -0.264 0.000 1.035 158 T CA -0.215 61.774 62.100 -0.185 0.000 0.941 158 T CB -0.123 68.675 68.868 -0.117 0.000 1.026 158 T HN 0.389 nan 8.240 nan 0.000 0.533 159 K N 1.764 121.800 120.400 -0.607 0.000 2.148 159 K HA 0.468 4.779 4.320 -0.016 0.000 0.239 159 K C -2.852 173.712 176.600 -0.060 0.000 1.018 159 K CA -2.399 53.655 56.287 -0.389 0.000 0.923 159 K CB 0.215 32.371 32.500 -0.574 0.000 1.117 159 K HN -0.013 nan 8.250 nan 0.000 0.477 160 P HA 0.040 nan 4.420 nan 0.000 0.267 160 P C -1.282 176.182 177.300 0.273 0.000 1.209 160 P CA -0.009 63.159 63.100 0.113 0.000 0.763 160 P CB 0.421 32.138 31.700 0.029 0.000 0.816 161 L N 3.772 125.142 121.223 0.245 0.000 2.436 161 L HA 0.785 5.116 4.340 -0.016 0.000 0.268 161 L C -0.144 176.661 176.870 -0.109 0.000 0.974 161 L CA -0.182 54.743 54.840 0.141 0.000 0.826 161 L CB 1.862 43.986 42.059 0.108 0.000 1.291 161 L HN 0.485 nan 8.230 nan 0.000 0.406 162 G N 2.871 111.398 108.800 -0.454 0.000 2.568 162 G HA2 0.667 4.617 3.960 -0.016 0.000 0.313 162 G HA3 0.667 4.617 3.960 -0.016 0.000 0.313 162 G C -1.323 173.252 174.900 -0.541 0.000 1.227 162 G CA -0.370 44.017 45.100 -1.188 0.000 0.979 162 G HN 0.892 nan 8.290 nan 0.000 0.486 163 V N -1.660 118.021 119.914 -0.388 0.000 2.604 163 V HA 0.771 4.881 4.120 -0.016 0.000 0.305 163 V C -0.487 175.581 176.094 -0.044 0.000 1.043 163 V CA -1.488 60.722 62.300 -0.150 0.000 0.888 163 V CB 1.543 33.311 31.823 -0.092 0.000 0.995 163 V HN 0.659 nan 8.190 nan 0.000 0.429 164 K N 4.461 124.870 120.400 0.015 0.000 2.248 164 K HA 0.682 4.992 4.320 -0.016 0.000 0.281 164 K C -1.073 175.547 176.600 0.033 0.000 1.054 164 K CA -0.253 56.072 56.287 0.065 0.000 0.903 164 K CB 0.658 33.204 32.500 0.077 0.000 1.077 164 K HN 0.874 nan 8.250 nan 0.000 0.474 165 L N 6.691 127.947 121.223 0.055 0.000 2.330 165 L HA 0.627 4.957 4.340 -0.016 0.000 0.271 165 L C -1.977 174.868 176.870 -0.042 0.000 1.013 165 L CA -2.522 52.342 54.840 0.040 0.000 0.816 165 L CB 1.967 44.128 42.059 0.170 0.000 1.287 165 L HN 0.665 nan 8.230 nan 0.000 0.435 166 P HA 0.195 nan 4.420 nan 0.000 0.274 166 P C -2.755 174.318 177.300 -0.377 0.000 1.256 166 P CA -1.669 61.232 63.100 -0.331 0.000 0.795 166 P CB -0.159 31.092 31.700 -0.749 0.000 1.038 167 P HA 0.169 nan 4.420 nan 0.000 0.275 167 P C -1.113 175.844 177.300 -0.571 0.000 1.227 167 P CA 0.378 63.305 63.100 -0.289 0.000 0.781 167 P CB 0.196 31.797 31.700 -0.166 0.000 0.906 168 Y N 1.044 121.113 120.300 -0.385 0.000 2.487 168 Y HA 0.434 4.972 4.550 -0.020 0.000 0.337 168 Y C 0.857 176.285 175.900 -0.787 0.000 1.076 168 Y CA -0.492 57.312 58.100 -0.492 0.000 1.115 168 Y CB 1.340 39.304 38.460 -0.825 0.000 1.235 168 Y HN 0.234 nan 8.280 nan 0.000 0.468 169 F N -0.856 119.181 119.950 0.145 0.000 2.856 169 F HA 0.206 4.722 4.527 -0.018 0.000 0.338 169 F C -0.144 175.699 175.800 0.072 0.000 1.100 169 F CA -0.296 57.785 58.000 0.135 0.000 1.150 169 F CB 0.958 40.012 39.000 0.091 0.000 1.101 169 F HN 0.375 nan 8.300 nan 0.000 0.548 170 D N 0.904 121.356 120.400 0.087 0.000 2.757 170 D HA 0.297 4.928 4.640 -0.016 0.000 0.249 170 D C 0.736 177.020 176.300 -0.026 0.000 1.168 170 D CA -0.181 53.770 54.000 -0.082 0.000 0.870 170 D CB 2.025 42.530 40.800 -0.491 0.000 1.411 170 D HN 0.060 nan 8.370 nan 0.000 0.525 171 L N 2.688 123.959 121.223 0.080 0.000 2.275 171 L HA -0.078 4.253 4.340 -0.016 0.000 0.215 171 L C 2.248 179.168 176.870 0.084 0.000 1.119 171 L CA 0.517 55.470 54.840 0.189 0.000 0.790 171 L CB -0.013 42.102 42.059 0.094 0.000 0.919 171 L HN 0.350 nan 8.230 nan 0.000 0.443 172 V N -0.763 119.140 119.914 -0.018 0.000 2.626 172 V HA -0.266 3.844 4.120 -0.016 0.000 0.252 172 V C 2.227 178.326 176.094 0.008 0.000 1.067 172 V CA 1.534 63.827 62.300 -0.011 0.000 1.081 172 V CB -0.830 30.988 31.823 -0.008 0.000 0.686 172 V HN 0.517 nan 8.190 nan 0.000 0.468 173 H N -1.144 117.848 119.070 -0.130 0.000 2.353 173 H HA -0.146 4.400 4.556 -0.016 0.000 0.300 173 H C 2.296 177.274 175.328 -0.584 0.000 1.090 173 H CA 1.685 57.526 56.048 -0.344 0.000 1.327 173 H CB -0.143 29.505 29.762 -0.190 0.000 1.383 173 H HN 0.392 nan 8.280 nan 0.000 0.508 174 F N 1.416 121.215 119.950 -0.252 0.000 2.126 174 F HA -0.215 4.307 4.527 -0.009 0.000 0.299 174 F C 2.196 177.835 175.800 -0.268 0.000 1.096 174 F CA 1.165 58.907 58.000 -0.430 0.000 1.255 174 F CB -0.336 38.375 39.000 -0.482 0.000 0.997 174 F HN 0.136 nan 8.300 nan 0.000 0.479 175 D N 0.326 120.722 120.400 -0.008 0.000 2.123 175 D HA -0.169 4.462 4.640 -0.016 0.000 0.196 175 D C 2.495 178.742 176.300 -0.088 0.000 0.992 175 D CA 1.369 55.350 54.000 -0.032 0.000 0.833 175 D CB -0.486 40.299 40.800 -0.026 0.000 0.954 175 D HN 0.253 nan 8.370 nan 0.000 0.455 176 I N 0.387 120.839 120.570 -0.196 0.000 2.202 176 I HA -0.233 3.928 4.170 -0.016 0.000 0.242 176 I C 2.406 178.328 176.117 -0.325 0.000 1.091 176 I CA 0.732 61.847 61.300 -0.309 0.000 1.368 176 I CB -0.108 37.553 38.000 -0.566 0.000 1.058 176 I HN -0.020 nan 8.210 nan 0.000 0.410 177 M N 0.248 119.624 119.600 -0.374 0.000 2.132 177 M HA -0.103 4.368 4.480 -0.016 0.000 0.263 177 M C 2.604 178.954 176.300 0.083 0.000 1.065 177 M CA 1.740 56.947 55.300 -0.156 0.000 1.122 177 M CB -1.234 31.315 32.600 -0.085 0.000 1.365 177 M HN 0.275 nan 8.290 nan 0.000 0.411 178 A N -0.200 122.730 122.820 0.184 0.000 1.902 178 A HA -0.212 4.099 4.320 -0.016 0.000 0.217 178 A C 2.122 179.737 177.584 0.052 0.000 1.181 178 A CA 1.996 54.147 52.037 0.189 0.000 0.623 178 A CB -0.794 18.333 19.000 0.211 0.000 0.818 178 A HN 0.585 nan 8.150 nan 0.000 0.443 179 E N -0.228 119.968 120.200 -0.005 0.000 2.077 179 E HA -0.182 4.158 4.350 -0.016 0.000 0.193 179 E C 1.854 178.416 176.600 -0.063 0.000 0.989 179 E CA 1.324 57.697 56.400 -0.045 0.000 0.800 179 E CB -0.225 29.440 29.700 -0.057 0.000 0.746 179 E HN 0.685 nan 8.360 nan 0.000 0.452 180 I N 0.639 121.190 120.570 -0.032 0.000 2.142 180 I HA -0.302 3.859 4.170 -0.016 0.000 0.240 180 I C 2.338 178.481 176.117 0.043 0.000 1.078 180 I CA 1.009 62.319 61.300 0.016 0.000 1.343 180 I CB -0.177 37.883 38.000 0.100 0.000 1.046 180 I HN 0.200 nan 8.210 nan 0.000 0.405 181 L N 0.167 121.446 121.223 0.094 0.000 2.109 181 L HA -0.140 4.190 4.340 -0.016 0.000 0.207 181 L C 2.059 178.956 176.870 0.044 0.000 1.086 181 L CA 0.863 55.803 54.840 0.167 0.000 0.760 181 L CB -0.716 41.392 42.059 0.081 0.000 0.910 181 L HN 0.275 nan 8.230 nan 0.000 0.437 182 N N 0.616 119.291 118.700 -0.043 0.000 2.443 182 N HA -0.197 4.534 4.740 -0.016 0.000 0.184 182 N C 1.774 177.163 175.510 -0.201 0.000 1.037 182 N CA 0.943 53.939 53.050 -0.091 0.000 0.896 182 N CB -0.126 38.321 38.487 -0.067 0.000 0.959 182 N HN 0.588 nan 8.380 nan 0.000 0.442 183 Q N -0.971 118.598 119.800 -0.385 0.000 2.472 183 Q HA 0.019 4.350 4.340 -0.016 0.000 0.208 183 Q C -0.468 175.131 176.000 -0.669 0.000 0.958 183 Q CA 0.466 55.936 55.803 -0.554 0.000 0.932 183 Q CB 0.020 28.332 28.738 -0.711 0.000 1.007 183 Q HN 0.063 nan 8.270 nan 0.000 0.508 184 F N 1.621 121.422 119.950 -0.250 0.000 2.523 184 F HA 0.419 4.935 4.527 -0.017 0.000 0.329 184 F C -2.078 173.418 175.800 -0.507 0.000 1.061 184 F CA -3.268 54.423 58.000 -0.515 0.000 0.967 184 F CB 1.155 39.732 39.000 -0.704 0.000 1.218 184 F HN -0.139 nan 8.300 nan 0.000 0.480 185 P HA 0.157 nan 4.420 nan 0.000 0.220 185 P C -0.390 176.783 177.300 -0.212 0.000 1.778 185 P CA 0.302 63.241 63.100 -0.267 0.000 0.912 185 P CB -0.145 31.453 31.700 -0.171 0.000 1.861 186 L N 0.232 121.354 121.223 -0.167 0.000 2.426 186 L HA 0.087 4.417 4.340 -0.016 0.000 0.271 186 L C 1.834 178.727 176.870 0.039 0.000 1.169 186 L CA 0.238 55.096 54.840 0.030 0.000 0.836 186 L CB 0.406 42.488 42.059 0.037 0.000 1.112 186 L HN 0.029 nan 8.230 nan 0.000 0.465 187 T N 1.383 115.980 114.554 0.071 0.000 2.937 187 T HA 0.022 4.363 4.350 -0.016 0.000 0.260 187 T C -0.588 174.209 174.700 0.161 0.000 1.051 187 T CA 1.004 63.149 62.100 0.075 0.000 1.141 187 T CB -0.000 68.945 68.868 0.129 0.000 0.879 187 T HN 0.607 nan 8.240 nan 0.000 0.459 188 Y N -1.098 119.251 120.300 0.081 0.000 2.702 188 Y HA 0.595 5.136 4.550 -0.015 0.000 0.336 188 Y C -1.477 174.502 175.900 0.132 0.000 1.203 188 Y CA -2.353 55.834 58.100 0.144 0.000 1.072 188 Y CB 0.999 39.660 38.460 0.335 0.000 1.327 188 Y HN -0.101 nan 8.280 nan 0.000 0.456 189 V N 0.890 120.976 119.914 0.286 0.000 2.680 189 V HA 0.664 4.775 4.120 -0.016 0.000 0.309 189 V C -1.335 174.970 176.094 0.352 0.000 1.052 189 V CA -0.657 61.718 62.300 0.125 0.000 0.908 189 V CB 1.816 33.557 31.823 -0.136 0.000 1.001 189 V HN 0.945 nan 8.190 nan 0.000 0.431 190 N N 3.047 121.931 118.700 0.306 0.000 2.511 190 N HA 0.414 5.145 4.740 -0.016 0.000 0.249 190 N C -0.949 174.680 175.510 0.198 0.000 0.971 190 N CA -0.118 53.112 53.050 0.300 0.000 0.938 190 N CB 1.640 40.340 38.487 0.354 0.000 1.131 190 N HN 0.787 nan 8.380 nan 0.000 0.505 191 S N 2.524 118.352 115.700 0.214 0.000 2.528 191 S HA 0.470 4.931 4.470 -0.016 0.000 0.303 191 S C -0.422 174.309 174.600 0.219 0.000 1.123 191 S CA -0.633 57.717 58.200 0.250 0.000 1.138 191 S CB 0.167 63.605 63.200 0.398 0.000 0.984 191 S HN 0.449 nan 8.310 nan 0.000 0.474 192 V N 1.374 121.391 119.914 0.171 0.000 2.971 192 V HA 0.635 4.745 4.120 -0.016 0.000 0.309 192 V C -0.171 175.982 176.094 0.099 0.000 1.130 192 V CA -1.178 61.206 62.300 0.140 0.000 0.964 192 V CB 1.785 33.685 31.823 0.129 0.000 1.029 192 V HN 0.545 nan 8.190 nan 0.000 0.427 193 N N 1.748 120.487 118.700 0.064 0.000 2.263 193 N HA 0.203 4.934 4.740 -0.016 0.000 0.239 193 N C 0.540 176.089 175.510 0.066 0.000 1.317 193 N CA 0.629 53.708 53.050 0.049 0.000 0.909 193 N CB 1.289 39.781 38.487 0.008 0.000 1.171 193 N HN 1.163 nan 8.380 nan 0.000 0.492 194 S N 0.108 115.847 115.700 0.065 0.000 2.573 194 S HA 0.176 4.637 4.470 -0.016 0.000 0.277 194 S C 0.788 175.447 174.600 0.099 0.000 1.346 194 S CA -0.572 57.677 58.200 0.081 0.000 1.034 194 S CB 0.208 63.449 63.200 0.068 0.000 0.879 194 S HN 0.408 nan 8.310 nan 0.000 0.528 195 I N 2.403 123.045 120.570 0.121 0.000 2.517 195 I HA 0.186 4.347 4.170 -0.016 0.000 0.285 195 I C 1.355 177.544 176.117 0.120 0.000 1.106 195 I CA -0.059 61.341 61.300 0.166 0.000 1.402 195 I CB -0.087 38.019 38.000 0.176 0.000 1.399 195 I HN 0.905 nan 8.210 nan 0.000 0.535 196 G N 5.085 113.977 108.800 0.153 0.000 2.442 196 G HA2 0.027 3.977 3.960 -0.016 0.000 0.249 196 G HA3 0.027 3.977 3.960 -0.016 0.000 0.249 196 G C 0.398 175.368 174.900 0.118 0.000 1.263 196 G CA -0.254 44.925 45.100 0.131 0.000 0.846 196 G HN 0.855 nan 8.290 nan 0.000 0.555 197 N N -0.193 118.585 118.700 0.129 0.000 2.714 197 N HA -0.140 4.591 4.740 -0.016 0.000 0.253 197 N C 0.804 176.395 175.510 0.134 0.000 1.024 197 N CA 1.113 54.295 53.050 0.221 0.000 0.726 197 N CB -0.958 37.681 38.487 0.253 0.000 0.908 197 N HN 0.936 nan 8.380 nan 0.000 0.542 198 G N -0.432 108.366 108.800 -0.004 0.000 2.547 198 G HA2 0.619 4.569 3.960 -0.016 0.000 0.291 198 G HA3 0.619 4.569 3.960 -0.016 0.000 0.291 198 G C -0.290 174.439 174.900 -0.284 0.000 1.211 198 G CA -0.405 44.611 45.100 -0.140 0.000 0.950 198 G HN 0.222 nan 8.290 nan 0.000 0.504 199 L N -0.581 120.443 121.223 -0.330 0.000 2.431 199 L HA 0.797 5.128 4.340 -0.016 0.000 0.266 199 L C -1.678 175.095 176.870 -0.163 0.000 0.978 199 L CA -1.076 53.536 54.840 -0.381 0.000 0.822 199 L CB 2.000 43.681 42.059 -0.631 0.000 1.310 199 L HN 0.466 nan 8.230 nan 0.000 0.409 200 F N 5.080 124.891 119.950 -0.231 0.000 2.556 200 F HA 0.751 5.268 4.527 -0.017 0.000 0.314 200 F C -1.142 174.588 175.800 -0.116 0.000 1.106 200 F CA -0.537 57.370 58.000 -0.155 0.000 0.911 200 F CB 1.456 40.381 39.000 -0.126 0.000 1.190 200 F HN 0.342 nan 8.300 nan 0.000 0.448 201 I N 4.418 124.568 120.570 -0.700 0.000 2.509 201 I HA 0.242 4.403 4.170 -0.016 0.000 0.293 201 I C -1.157 174.736 176.117 -0.373 0.000 1.020 201 I CA -0.899 60.182 61.300 -0.364 0.000 1.088 201 I CB 1.827 39.648 38.000 -0.298 0.000 1.267 201 I HN 0.457 nan 8.210 nan 0.000 0.430 202 D N 8.493 128.837 120.400 -0.094 0.000 2.365 202 D HA 0.186 4.816 4.640 -0.016 0.000 0.237 202 D C -1.632 174.632 176.300 -0.059 0.000 1.190 202 D CA -2.266 51.721 54.000 -0.022 0.000 0.867 202 D CB 1.516 42.347 40.800 0.052 0.000 1.050 202 D HN 0.213 nan 8.370 nan 0.000 0.491 203 P HA -0.115 nan 4.420 nan 0.000 0.221 203 P C 1.058 178.336 177.300 -0.037 0.000 1.150 203 P CA 0.664 63.721 63.100 -0.071 0.000 0.800 203 P CB 0.698 32.350 31.700 -0.080 0.000 0.787 204 E N 1.130 121.319 120.200 -0.019 0.000 2.047 204 E HA -0.085 4.256 4.350 -0.016 0.000 0.191 204 E C 2.094 178.691 176.600 -0.006 0.000 0.987 204 E CA 1.545 57.940 56.400 -0.008 0.000 0.799 204 E CB -1.095 28.607 29.700 0.002 0.000 0.752 204 E HN 0.115 nan 8.360 nan 0.000 0.449 205 A N 0.241 123.060 122.820 -0.002 0.000 2.167 205 A HA -0.018 4.293 4.320 -0.016 0.000 0.214 205 A C 0.147 177.727 177.584 -0.007 0.000 1.151 205 A CA 0.873 52.910 52.037 0.000 0.000 0.735 205 A CB -0.470 18.536 19.000 0.010 0.000 0.802 205 A HN 0.384 nan 8.150 nan 0.000 0.467 206 E N -0.098 120.091 120.200 -0.018 0.000 2.360 206 E HA -0.181 4.160 4.350 -0.016 0.000 0.238 206 E C 0.009 176.597 176.600 -0.021 0.000 1.186 206 E CA 0.543 56.928 56.400 -0.026 0.000 0.719 206 E CB -2.210 27.477 29.700 -0.020 0.000 1.236 206 E HN 0.780 nan 8.360 nan 0.000 0.386 207 S N -1.479 114.209 115.700 -0.020 0.000 2.596 207 S HA 0.663 5.124 4.470 -0.016 0.000 0.270 207 S C 0.119 174.716 174.600 -0.005 0.000 1.155 207 S CA -0.526 57.670 58.200 -0.007 0.000 0.827 207 S CB 1.821 65.025 63.200 0.007 0.000 1.130 207 S HN 0.636 nan 8.310 nan 0.000 0.467 208 V N 0.932 120.849 119.914 0.006 0.000 3.503 208 V HA 0.607 4.718 4.120 -0.016 0.000 0.300 208 V C 1.336 177.459 176.094 0.049 0.000 1.099 208 V CA 0.487 62.798 62.300 0.018 0.000 1.117 208 V CB 0.712 32.547 31.823 0.020 0.000 1.122 208 V HN 1.662 nan 8.190 nan 0.000 0.476 209 V N -0.334 119.623 119.914 0.072 0.000 3.502 209 V HA 0.455 4.565 4.120 -0.016 0.000 0.288 209 V C 0.572 176.685 176.094 0.031 0.000 1.461 209 V CA 0.601 62.943 62.300 0.069 0.000 1.029 209 V CB -0.747 31.145 31.823 0.114 0.000 0.843 209 V HN 0.919 nan 8.190 nan 0.000 0.438 210 I N -2.529 118.059 120.570 0.030 0.000 2.740 210 I HA 0.726 4.887 4.170 -0.016 0.000 0.303 210 I C 1.041 177.183 176.117 0.043 0.000 1.044 210 I CA -0.950 60.365 61.300 0.026 0.000 1.064 210 I CB 2.206 40.213 38.000 0.013 0.000 1.249 210 I HN -0.059 nan 8.210 nan 0.000 0.433 211 K N 3.174 123.598 120.400 0.041 0.000 2.076 211 K HA 0.281 4.592 4.320 -0.016 0.000 0.204 211 K C -1.797 174.832 176.600 0.049 0.000 1.051 211 K CA 0.714 57.027 56.287 0.042 0.000 0.949 211 K CB -1.176 31.345 32.500 0.035 0.000 0.726 211 K HN 0.539 nan 8.250 nan 0.000 0.443 212 P HA 0.090 nan 4.420 nan 0.000 0.272 212 P C -1.049 176.294 177.300 0.071 0.000 1.223 212 P CA 0.276 63.407 63.100 0.051 0.000 0.784 212 P CB 0.596 32.325 31.700 0.048 0.000 0.923 213 K N 1.413 121.844 120.400 0.052 0.000 3.035 213 K HA -0.249 4.062 4.320 -0.016 0.000 0.262 213 K C -0.263 176.408 176.600 0.119 0.000 1.024 213 K CA 0.754 57.069 56.287 0.047 0.000 0.748 213 K CB -1.746 30.789 32.500 0.057 0.000 1.247 213 K HN 0.592 nan 8.250 nan 0.000 0.482 214 D N -1.816 118.651 120.400 0.111 0.000 2.911 214 D HA -0.227 4.404 4.640 -0.016 0.000 0.227 214 D C 0.872 177.330 176.300 0.264 0.000 1.164 214 D CA 1.888 55.986 54.000 0.164 0.000 0.782 214 D CB -1.341 39.546 40.800 0.145 0.000 1.094 214 D HN 0.875 nan 8.370 nan 0.000 0.425 215 G N -1.124 107.798 108.800 0.203 0.000 2.175 215 G HA2 -0.319 3.632 3.960 -0.016 0.000 0.244 215 G HA3 -0.319 3.632 3.960 -0.016 0.000 0.244 215 G C 0.129 175.099 174.900 0.117 0.000 0.982 215 G CA 0.018 45.192 45.100 0.123 0.000 0.641 215 G HN 0.322 nan 8.290 nan 0.000 0.527 216 F N 1.532 121.482 119.950 0.000 0.000 2.427 216 F HA 0.599 5.121 4.527 -0.008 0.000 0.352 216 F C 1.074 176.871 175.800 -0.004 0.000 1.100 216 F CA 0.376 58.373 58.000 -0.004 0.000 1.191 216 F CB 1.640 40.637 39.000 -0.005 0.000 1.128 216 F HN 0.324 nan 8.300 nan 0.000 0.533 217 G N 1.093 109.948 108.800 0.091 0.000 2.690 217 G HA2 0.529 4.479 3.960 -0.016 0.000 0.291 217 G HA3 0.529 4.479 3.960 -0.016 0.000 0.291 217 G C -0.743 174.175 174.900 0.031 0.000 1.403 217 G CA -0.738 44.394 45.100 0.053 0.000 0.864 217 G HN 0.849 nan 8.290 nan 0.000 0.480 218 G N -0.491 108.329 108.800 0.033 0.000 2.442 218 G HA2 0.457 4.408 3.960 -0.016 0.000 0.249 218 G HA3 0.457 4.408 3.960 -0.016 0.000 0.249 218 G C -0.153 174.745 174.900 -0.004 0.000 1.263 218 G CA -0.270 44.848 45.100 0.031 0.000 0.846 218 G HN 0.438 nan 8.290 nan 0.000 0.555 219 I N 1.615 122.184 120.570 -0.003 0.000 2.359 219 I HA 0.521 4.682 4.170 -0.016 0.000 0.294 219 I C 0.852 177.002 176.117 0.054 0.000 0.987 219 I CA -0.324 60.958 61.300 -0.031 0.000 1.225 219 I CB 0.949 38.877 38.000 -0.120 0.000 1.366 219 I HN 0.559 nan 8.210 nan 0.000 0.466 220 G N 2.478 111.328 108.800 0.082 0.000 2.714 220 G HA2 0.763 4.714 3.960 -0.016 0.000 0.292 220 G HA3 0.763 4.714 3.960 -0.016 0.000 0.292 220 G C -0.229 174.775 174.900 0.173 0.000 1.308 220 G CA -0.258 44.915 45.100 0.123 0.000 0.964 220 G HN 1.025 nan 8.290 nan 0.000 0.484 221 G N -1.145 107.739 108.800 0.141 0.000 2.512 221 G HA2 0.316 4.266 3.960 -0.016 0.000 0.210 221 G HA3 0.316 4.266 3.960 -0.016 0.000 0.210 221 G C 1.247 176.211 174.900 0.107 0.000 1.295 221 G CA 0.762 45.926 45.100 0.107 0.000 0.934 221 G HN 1.887 nan 8.290 nan 0.000 0.554 222 A N -1.443 121.386 122.820 0.015 0.000 1.972 222 A HA 0.127 4.437 4.320 -0.016 0.000 0.219 222 A C 2.075 179.682 177.584 0.039 0.000 1.169 222 A CA 2.617 54.648 52.037 -0.009 0.000 0.635 222 A CB -0.670 18.269 19.000 -0.101 0.000 0.810 222 A HN 1.119 nan 8.150 nan 0.000 0.446 223 Y N 0.345 120.673 120.300 0.046 0.000 2.181 223 Y HA -0.244 4.298 4.550 -0.013 0.000 0.284 223 Y C 2.064 178.011 175.900 0.079 0.000 1.179 223 Y CA 1.732 59.866 58.100 0.057 0.000 1.179 223 Y CB -0.530 37.961 38.460 0.052 0.000 0.973 223 Y HN 0.575 nan 8.280 nan 0.000 0.519 224 I N -2.951 117.773 120.570 0.258 0.000 4.018 224 I HA 0.188 4.349 4.170 -0.016 0.000 0.337 224 I C 1.879 178.102 176.117 0.175 0.000 1.327 224 I CA 0.216 61.645 61.300 0.214 0.000 1.100 224 I CB -0.070 38.050 38.000 0.199 0.000 1.025 224 I HN -0.081 nan 8.210 nan 0.000 0.396 225 K N 2.143 122.633 120.400 0.150 0.000 2.057 225 K HA -0.041 4.270 4.320 -0.016 0.000 0.207 225 K C -0.554 176.093 176.600 0.078 0.000 1.049 225 K CA 1.775 58.136 56.287 0.123 0.000 0.931 225 K CB -0.820 31.742 32.500 0.103 0.000 0.714 225 K HN 0.288 nan 8.250 nan 0.000 0.440 226 P HA -0.121 nan 4.420 nan 0.000 0.215 226 P C 0.883 178.230 177.300 0.078 0.000 1.153 226 P CA 1.538 64.678 63.100 0.068 0.000 0.853 226 P CB 0.012 31.766 31.700 0.090 0.000 0.788 227 T N -0.953 113.678 114.554 0.129 0.000 2.812 227 T HA -0.052 4.289 4.350 -0.016 0.000 0.264 227 T C 1.879 176.635 174.700 0.094 0.000 1.042 227 T CA 1.406 63.582 62.100 0.126 0.000 1.140 227 T CB -0.874 68.114 68.868 0.201 0.000 0.870 227 T HN 0.024 nan 8.240 nan 0.000 0.445 228 A N 1.558 124.449 122.820 0.118 0.000 1.865 228 A HA -0.028 4.283 4.320 -0.016 0.000 0.217 228 A C 2.291 179.912 177.584 0.061 0.000 1.191 228 A CA 1.310 53.439 52.037 0.154 0.000 0.623 228 A CB -0.973 18.175 19.000 0.246 0.000 0.826 228 A HN 0.464 nan 8.150 nan 0.000 0.444 229 L N -0.788 120.374 121.223 -0.101 0.000 2.042 229 L HA -0.244 4.086 4.340 -0.016 0.000 0.210 229 L C 3.102 179.913 176.870 -0.099 0.000 1.076 229 L CA 1.231 55.934 54.840 -0.228 0.000 0.749 229 L CB -0.598 41.321 42.059 -0.233 0.000 0.893 229 L HN 0.458 nan 8.230 nan 0.000 0.432 230 A N -0.220 122.574 122.820 -0.044 0.000 1.933 230 A HA -0.202 4.109 4.320 -0.016 0.000 0.218 230 A C 2.108 179.624 177.584 -0.114 0.000 1.175 230 A CA 1.739 53.734 52.037 -0.070 0.000 0.628 230 A CB -0.606 18.389 19.000 -0.008 0.000 0.814 230 A HN 0.471 nan 8.150 nan 0.000 0.444 231 N N -0.009 118.726 118.700 0.059 0.000 2.188 231 N HA -0.111 4.620 4.740 -0.016 0.000 0.184 231 N C 1.765 177.394 175.510 0.198 0.000 1.018 231 N CA 1.520 54.694 53.050 0.208 0.000 0.858 231 N CB -0.152 38.578 38.487 0.405 0.000 0.989 231 N HN 0.279 nan 8.380 nan 0.000 0.426 232 V N 1.637 121.655 119.914 0.174 0.000 2.261 232 V HA -0.230 3.880 4.120 -0.016 0.000 0.246 232 V C 2.524 178.689 176.094 0.118 0.000 1.047 232 V CA 1.578 63.996 62.300 0.197 0.000 1.015 232 V CB -0.422 31.495 31.823 0.156 0.000 0.642 232 V HN 0.211 nan 8.190 nan 0.000 0.446 233 R N 0.934 121.425 120.500 -0.014 0.000 2.073 233 R HA -0.080 4.251 4.340 -0.016 0.000 0.234 233 R C 2.144 178.400 176.300 -0.073 0.000 1.134 233 R CA 1.983 58.063 56.100 -0.033 0.000 0.952 233 R CB -1.014 29.230 30.300 -0.092 0.000 0.850 233 R HN 0.442 nan 8.270 nan 0.000 0.433 234 A N -0.703 121.916 122.820 -0.335 0.000 1.933 234 A HA -0.078 4.233 4.320 -0.016 0.000 0.218 234 A C 1.997 179.335 177.584 -0.410 0.000 1.175 234 A CA 1.295 52.962 52.037 -0.617 0.000 0.628 234 A CB -0.667 17.344 19.000 -1.648 0.000 0.814 234 A HN 0.369 nan 8.150 nan 0.000 0.444 235 F N -2.041 117.848 119.950 -0.102 0.000 2.206 235 F HA -0.026 4.490 4.527 -0.018 0.000 0.298 235 F C 2.109 177.963 175.800 0.090 0.000 1.090 235 F CA 0.801 58.842 58.000 0.068 0.000 1.323 235 F CB -0.873 38.237 39.000 0.184 0.000 1.028 235 F HN 0.425 nan 8.300 nan 0.000 0.492 236 Y N 1.296 121.687 120.300 0.152 0.000 2.207 236 Y HA -0.262 4.278 4.550 -0.016 0.000 0.287 236 Y C 2.640 178.563 175.900 0.039 0.000 1.156 236 Y CA 2.042 60.193 58.100 0.084 0.000 1.182 236 Y CB -0.894 37.580 38.460 0.022 0.000 0.979 236 Y HN 0.108 nan 8.280 nan 0.000 0.521 237 T N -2.641 111.894 114.554 -0.031 0.000 3.148 237 T HA 0.096 4.436 4.350 -0.016 0.000 0.253 237 T C 1.570 176.211 174.700 -0.098 0.000 1.134 237 T CA 0.654 62.674 62.100 -0.133 0.000 1.051 237 T CB -0.106 68.719 68.868 -0.072 0.000 0.959 237 T HN 0.371 nan 8.240 nan 0.000 0.525 238 R N -0.464 120.021 120.500 -0.026 0.000 2.369 238 R HA 0.440 4.770 4.340 -0.016 0.000 0.210 238 R C 0.214 176.543 176.300 0.048 0.000 0.881 238 R CA -0.215 55.892 56.100 0.011 0.000 1.031 238 R CB 0.310 30.640 30.300 0.049 0.000 1.184 238 R HN 0.320 nan 8.270 nan 0.000 0.581 239 L N 3.349 124.626 121.223 0.089 0.000 2.417 239 L HA 0.143 4.474 4.340 -0.016 0.000 0.268 239 L C 0.358 177.226 176.870 -0.003 0.000 1.158 239 L CA -0.389 54.495 54.840 0.073 0.000 0.819 239 L CB 0.634 42.762 42.059 0.115 0.000 1.112 239 L HN 0.113 nan 8.230 nan 0.000 0.458 240 K N 3.118 123.512 120.400 -0.010 0.000 2.469 240 K HA 0.055 4.365 4.320 -0.016 0.000 0.274 240 K C -1.950 174.638 176.600 -0.020 0.000 0.983 240 K CA -1.003 55.267 56.287 -0.030 0.000 0.974 240 K CB 0.271 32.750 32.500 -0.036 0.000 0.913 240 K HN 0.298 nan 8.250 nan 0.000 0.493 241 P HA -0.135 nan 4.420 nan 0.000 0.222 241 P C 0.282 177.588 177.300 0.009 0.000 1.147 241 P CA 1.148 64.241 63.100 -0.011 0.000 0.790 241 P CB 0.184 31.872 31.700 -0.019 0.000 0.780 242 E N -0.099 120.097 120.200 -0.007 0.000 2.265 242 E HA -0.041 4.300 4.350 -0.016 0.000 0.196 242 E C 0.786 177.388 176.600 0.003 0.000 0.996 242 E CA 0.613 57.005 56.400 -0.012 0.000 0.832 242 E CB -0.517 29.166 29.700 -0.029 0.000 0.756 242 E HN 0.371 nan 8.360 nan 0.000 0.491 243 I N 1.927 122.514 120.570 0.028 0.000 2.306 243 I HA 0.096 4.257 4.170 -0.016 0.000 0.288 243 I C 0.262 176.457 176.117 0.129 0.000 1.036 243 I CA -0.425 60.914 61.300 0.065 0.000 1.221 243 I CB 0.882 38.914 38.000 0.053 0.000 1.385 243 I HN -0.026 nan 8.210 nan 0.000 0.472 244 Q N 5.295 125.191 119.800 0.160 0.000 2.316 244 Q HA 0.598 4.928 4.340 -0.016 0.000 0.215 244 Q C -0.659 175.582 176.000 0.402 0.000 1.020 244 Q CA -0.497 55.469 55.803 0.271 0.000 0.970 244 Q CB 1.797 30.677 28.738 0.237 0.000 1.187 244 Q HN 0.531 nan 8.270 nan 0.000 0.546 245 I N 0.868 121.692 120.570 0.423 0.000 2.509 245 I HA 0.377 4.538 4.170 -0.016 0.000 0.293 245 I C -0.765 175.493 176.117 0.235 0.000 1.020 245 I CA -0.592 60.918 61.300 0.350 0.000 1.088 245 I CB 1.691 39.872 38.000 0.302 0.000 1.267 245 I HN 0.376 nan 8.210 nan 0.000 0.430 246 I N 4.403 125.067 120.570 0.156 0.000 2.354 246 I HA 0.389 4.550 4.170 -0.016 0.000 0.292 246 I C 0.582 176.707 176.117 0.014 0.000 0.989 246 I CA -0.419 60.838 61.300 -0.073 0.000 1.188 246 I CB 1.608 39.483 38.000 -0.208 0.000 1.342 246 I HN 0.635 nan 8.210 nan 0.000 0.457 247 G N 4.068 112.834 108.800 -0.056 0.000 2.325 247 G HA2 0.586 4.536 3.960 -0.016 0.000 0.298 247 G HA3 0.586 4.536 3.960 -0.016 0.000 0.298 247 G C -0.525 174.224 174.900 -0.251 0.000 1.134 247 G CA -0.089 44.994 45.100 -0.029 0.000 0.876 247 G HN 0.532 nan 8.290 nan 0.000 0.452 248 T N 0.070 114.569 114.554 -0.093 0.000 2.916 248 T HA 0.766 5.107 4.350 -0.016 0.000 0.298 248 T C -0.051 174.686 174.700 0.061 0.000 1.031 248 T CA 0.151 62.199 62.100 -0.086 0.000 0.993 248 T CB 1.918 70.789 68.868 0.006 0.000 1.045 248 T HN 1.649 nan 8.240 nan 0.000 0.454 249 G N 0.421 109.263 108.800 0.069 0.000 2.944 249 G HA2 0.454 4.404 3.960 -0.016 0.000 0.471 249 G HA3 0.454 4.404 3.960 -0.016 0.000 0.471 249 G C 0.511 175.552 174.900 0.235 0.000 1.388 249 G CA 0.013 45.217 45.100 0.172 0.000 1.087 249 G HN 1.558 nan 8.290 nan 0.000 0.596 250 G N 0.249 109.146 108.800 0.162 0.000 2.160 250 G HA2 -0.197 3.754 3.960 -0.016 0.000 0.251 250 G HA3 -0.197 3.754 3.960 -0.016 0.000 0.251 250 G C 0.471 175.456 174.900 0.142 0.000 1.008 250 G CA 0.541 45.729 45.100 0.147 0.000 0.724 250 G HN 1.479 nan 8.290 nan 0.000 0.514 251 I N 0.306 120.944 120.570 0.113 0.000 2.337 251 I HA 0.343 4.503 4.170 -0.016 0.000 0.291 251 I C 1.158 177.305 176.117 0.049 0.000 1.046 251 I CA 0.162 61.524 61.300 0.105 0.000 1.324 251 I CB 1.355 39.398 38.000 0.071 0.000 1.409 251 I HN 0.357 nan 8.210 nan 0.000 0.494 252 E N 3.694 123.919 120.200 0.040 0.000 2.441 252 E HA 0.047 4.387 4.350 -0.016 0.000 0.207 252 E C 0.293 176.874 176.600 -0.031 0.000 0.803 252 E CA 0.183 56.574 56.400 -0.015 0.000 1.240 252 E CB 0.773 30.467 29.700 -0.010 0.000 1.233 252 E HN 0.694 nan 8.360 nan 0.000 0.590 253 T N -3.360 111.205 114.554 0.017 0.000 2.940 253 T HA 0.523 4.864 4.350 -0.016 0.000 0.288 253 T C 1.188 175.931 174.700 0.072 0.000 1.045 253 T CA -0.275 61.834 62.100 0.014 0.000 1.018 253 T CB 1.405 70.284 68.868 0.017 0.000 1.151 253 T HN 0.008 nan 8.240 nan 0.000 0.529 254 G N -0.528 108.311 108.800 0.065 0.000 2.432 254 G HA2 -0.196 3.755 3.960 -0.016 0.000 0.219 254 G HA3 -0.196 3.755 3.960 -0.016 0.000 0.219 254 G C 1.271 176.282 174.900 0.186 0.000 1.135 254 G CA 1.041 46.228 45.100 0.144 0.000 0.767 254 G HN 0.859 nan 8.290 nan 0.000 0.550 255 Q N 0.245 120.112 119.800 0.112 0.000 2.061 255 Q HA -0.160 4.171 4.340 -0.016 0.000 0.204 255 Q C 1.990 178.122 176.000 0.219 0.000 0.984 255 Q CA 1.779 57.664 55.803 0.136 0.000 0.846 255 Q CB -0.125 28.650 28.738 0.061 0.000 0.902 255 Q HN 0.383 nan 8.270 nan 0.000 0.421 256 D N 0.147 120.656 120.400 0.182 0.000 2.123 256 D HA -0.173 4.458 4.640 -0.016 0.000 0.196 256 D C 1.711 178.194 176.300 0.304 0.000 0.992 256 D CA 1.374 55.503 54.000 0.216 0.000 0.833 256 D CB -0.279 40.634 40.800 0.188 0.000 0.954 256 D HN 0.423 nan 8.370 nan 0.000 0.455 257 A N 0.603 123.615 122.820 0.319 0.000 1.877 257 A HA -0.162 4.149 4.320 -0.016 0.000 0.216 257 A C 2.109 179.888 177.584 0.325 0.000 1.186 257 A CA 0.988 53.233 52.037 0.347 0.000 0.620 257 A CB -1.016 18.284 19.000 0.499 0.000 0.822 257 A HN 0.232 nan 8.150 nan 0.000 0.443 258 F N 1.078 121.142 119.950 0.189 0.000 2.134 258 F HA -0.159 4.359 4.527 -0.015 0.000 0.299 258 F C 2.173 178.055 175.800 0.136 0.000 1.097 258 F CA 2.187 60.273 58.000 0.143 0.000 1.264 258 F CB -0.236 38.761 39.000 -0.005 0.000 1.001 258 F HN 0.373 nan 8.300 nan 0.000 0.479 259 E N -1.147 119.136 120.200 0.138 0.000 2.106 259 E HA -0.227 4.113 4.350 -0.016 0.000 0.192 259 E C 2.141 178.699 176.600 -0.070 0.000 0.984 259 E CA 1.147 57.540 56.400 -0.012 0.000 0.806 259 E CB -0.407 29.319 29.700 0.043 0.000 0.750 259 E HN 0.557 nan 8.360 nan 0.000 0.458 260 H N 0.501 119.563 119.070 -0.013 0.000 2.353 260 H HA -0.079 4.468 4.556 -0.016 0.000 0.300 260 H C 2.317 177.575 175.328 -0.116 0.000 1.090 260 H CA 1.095 57.118 56.048 -0.043 0.000 1.327 260 H CB 0.030 29.791 29.762 -0.002 0.000 1.383 260 H HN 0.159 nan 8.280 nan 0.000 0.508 261 L N -0.101 121.138 121.223 0.026 0.000 2.056 261 L HA -0.186 4.145 4.340 -0.016 0.000 0.207 261 L C 2.573 179.284 176.870 -0.265 0.000 1.078 261 L CA 0.320 55.120 54.840 -0.065 0.000 0.749 261 L CB -0.323 41.783 42.059 0.077 0.000 0.901 261 L HN 0.141 nan 8.230 nan 0.000 0.433 262 L N -0.317 120.761 121.223 -0.241 0.000 2.043 262 L HA -0.278 4.052 4.340 -0.016 0.000 0.212 262 L C 2.563 179.228 176.870 -0.341 0.000 1.075 262 L CA 1.713 56.381 54.840 -0.286 0.000 0.752 262 L CB -0.830 41.040 42.059 -0.315 0.000 0.891 262 L HN 0.346 nan 8.230 nan 0.000 0.432 263 C N -0.826 118.294 119.300 -0.300 0.000 2.432 263 C HA 0.211 4.662 4.460 -0.016 0.000 0.282 263 C C 1.957 176.595 174.990 -0.587 0.000 1.388 263 C CA 0.781 59.611 59.018 -0.315 0.000 1.777 263 C CB -1.184 26.434 27.740 -0.204 0.000 1.882 263 C HN 0.841 nan 8.230 nan 0.000 0.520 264 G N -1.183 107.144 108.800 -0.788 0.000 2.273 264 G HA2 0.133 4.083 3.960 -0.016 0.000 0.162 264 G HA3 0.133 4.083 3.960 -0.016 0.000 0.162 264 G C 0.128 174.790 174.900 -0.397 0.000 1.006 264 G CA 0.054 44.360 45.100 -1.324 0.000 0.704 264 G HN 0.775 nan 8.290 nan 0.000 0.487 265 A N 0.104 122.835 122.820 -0.148 0.000 2.466 265 A HA 0.675 4.986 4.320 -0.016 0.000 0.238 265 A C 1.322 178.974 177.584 0.114 0.000 1.074 265 A CA 1.670 53.731 52.037 0.041 0.000 0.774 265 A CB 0.497 19.522 19.000 0.041 0.000 1.015 265 A HN 0.537 nan 8.150 nan 0.000 0.498 266 T N 1.166 115.756 114.554 0.060 0.000 3.085 266 T HA 0.213 4.554 4.350 -0.016 0.000 0.241 266 T C 0.723 175.273 174.700 -0.251 0.000 0.988 266 T CA 0.345 62.430 62.100 -0.025 0.000 1.117 266 T CB -0.053 68.892 68.868 0.128 0.000 0.978 266 T HN 0.583 nan 8.240 nan 0.000 0.454 267 M N 1.318 120.636 119.600 -0.470 0.000 2.654 267 M HA 0.566 5.037 4.480 -0.016 0.000 0.310 267 M C -1.023 175.004 176.300 -0.454 0.000 1.211 267 M CA -0.701 54.220 55.300 -0.632 0.000 0.947 267 M CB 1.318 33.274 32.600 -1.073 0.000 1.647 267 M HN 0.058 nan 8.290 nan 0.000 0.481 268 L N 1.279 122.244 121.223 -0.430 0.000 2.409 268 L HA 0.467 4.798 4.340 -0.016 0.000 0.272 268 L C -0.579 176.184 176.870 -0.178 0.000 0.980 268 L CA -0.547 54.109 54.840 -0.306 0.000 0.826 268 L CB 2.200 44.062 42.059 -0.328 0.000 1.268 268 L HN 0.632 nan 8.230 nan 0.000 0.407 269 Q N 3.556 123.268 119.800 -0.146 0.000 2.306 269 Q HA 0.662 4.992 4.340 -0.016 0.000 0.265 269 Q C -1.073 174.938 176.000 0.019 0.000 1.022 269 Q CA -0.762 55.016 55.803 -0.042 0.000 0.853 269 Q CB 3.365 32.053 28.738 -0.082 0.000 1.327 269 Q HN 0.515 nan 8.270 nan 0.000 0.449 270 I N 1.235 121.853 120.570 0.081 0.000 2.382 270 I HA 0.326 4.487 4.170 -0.016 0.000 0.286 270 I C 0.534 176.679 176.117 0.046 0.000 1.002 270 I CA -0.312 61.013 61.300 0.042 0.000 1.135 270 I CB 1.518 39.498 38.000 -0.034 0.000 1.288 270 I HN 0.838 nan 8.210 nan 0.000 0.448 271 G N 3.045 111.876 108.800 0.052 0.000 2.571 271 G HA2 -0.017 3.933 3.960 -0.016 0.000 0.225 271 G HA3 -0.017 3.933 3.960 -0.016 0.000 0.225 271 G C 1.112 176.074 174.900 0.104 0.000 1.731 271 G CA 0.490 45.641 45.100 0.084 0.000 0.858 271 G HN 0.444 nan 8.290 nan 0.000 0.611 272 T N 2.130 116.750 114.554 0.110 0.000 2.685 272 T HA -0.169 4.172 4.350 -0.016 0.000 0.268 272 T C 2.649 177.413 174.700 0.107 0.000 1.034 272 T CA 2.133 64.311 62.100 0.131 0.000 1.149 272 T CB -0.473 68.457 68.868 0.102 0.000 0.860 272 T HN 0.400 nan 8.240 nan 0.000 0.449 273 A N 0.819 123.662 122.820 0.039 0.000 1.930 273 A HA 0.067 4.378 4.320 -0.016 0.000 0.217 273 A C 2.234 179.788 177.584 -0.051 0.000 1.175 273 A CA 1.171 53.201 52.037 -0.012 0.000 0.627 273 A CB -0.633 18.333 19.000 -0.056 0.000 0.815 273 A HN 0.430 nan 8.150 nan 0.000 0.443 274 L N -1.033 120.149 121.223 -0.069 0.000 2.093 274 L HA -0.139 4.192 4.340 -0.016 0.000 0.208 274 L C 2.290 179.149 176.870 -0.018 0.000 1.085 274 L CA 2.403 57.168 54.840 -0.125 0.000 0.755 274 L CB -0.817 41.166 42.059 -0.128 0.000 0.904 274 L HN 0.576 nan 8.230 nan 0.000 0.435 275 H N 0.420 119.468 119.070 -0.037 0.000 2.353 275 H HA -0.190 4.357 4.556 -0.015 0.000 0.298 275 H C 2.054 177.355 175.328 -0.046 0.000 1.103 275 H CA 2.241 58.254 56.048 -0.058 0.000 1.293 275 H CB 0.295 29.990 29.762 -0.113 0.000 1.372 275 H HN 0.413 nan 8.280 nan 0.000 0.501 276 K N -0.154 120.337 120.400 0.151 0.000 2.076 276 K HA -0.091 4.220 4.320 -0.016 0.000 0.204 276 K C 2.176 178.786 176.600 0.016 0.000 1.051 276 K CA 1.268 57.615 56.287 0.100 0.000 0.949 276 K CB 0.177 32.723 32.500 0.077 0.000 0.726 276 K HN 0.340 nan 8.250 nan 0.000 0.443 277 E N -0.316 119.865 120.200 -0.032 0.000 2.389 277 E HA 0.059 4.399 4.350 -0.016 0.000 0.199 277 E C 0.318 176.865 176.600 -0.088 0.000 0.978 277 E CA 0.440 56.798 56.400 -0.070 0.000 0.912 277 E CB 0.584 30.216 29.700 -0.112 0.000 0.907 277 E HN 0.287 nan 8.360 nan 0.000 0.494 278 G N 0.731 109.470 108.800 -0.101 0.000 2.760 278 G HA2 -0.206 3.745 3.960 -0.016 0.000 0.246 278 G HA3 -0.206 3.745 3.960 -0.016 0.000 0.246 278 G C -2.159 172.606 174.900 -0.226 0.000 1.359 278 G CA -0.313 44.711 45.100 -0.125 0.000 0.861 278 G HN 0.102 nan 8.290 nan 0.000 0.541 279 P HA 0.161 nan 4.420 nan 0.000 0.230 279 P C 1.900 179.180 177.300 -0.033 0.000 1.158 279 P CA 1.831 64.858 63.100 -0.122 0.000 0.769 279 P CB -0.000 31.631 31.700 -0.114 0.000 0.807 280 A N -0.242 122.526 122.820 -0.087 0.000 2.125 280 A HA -0.179 4.132 4.320 -0.016 0.000 0.219 280 A C 2.059 179.561 177.584 -0.138 0.000 1.156 280 A CA 0.885 52.880 52.037 -0.070 0.000 0.671 280 A CB -1.613 17.349 19.000 -0.064 0.000 0.794 280 A HN 0.224 nan 8.150 nan 0.000 0.459 281 I N -1.421 118.981 120.570 -0.280 0.000 2.248 281 I HA -0.295 3.866 4.170 -0.016 0.000 0.248 281 I C 2.060 177.913 176.117 -0.440 0.000 1.107 281 I CA 1.716 62.773 61.300 -0.404 0.000 1.373 281 I CB -0.140 37.524 38.000 -0.559 0.000 1.055 281 I HN 0.364 nan 8.210 nan 0.000 0.418 282 F N 0.953 120.791 119.950 -0.186 0.000 2.102 282 F HA -0.250 4.268 4.527 -0.016 0.000 0.298 282 F C 2.271 177.955 175.800 -0.194 0.000 1.105 282 F CA 1.923 59.787 58.000 -0.227 0.000 1.239 282 F CB -1.050 37.874 39.000 -0.126 0.000 0.991 282 F HN 0.173 nan 8.300 nan 0.000 0.474 283 D N -0.054 120.373 120.400 0.046 0.000 2.117 283 D HA -0.176 4.455 4.640 -0.016 0.000 0.197 283 D C 2.378 178.652 176.300 -0.043 0.000 0.987 283 D CA 1.099 55.106 54.000 0.012 0.000 0.829 283 D CB -0.114 40.695 40.800 0.014 0.000 0.961 283 D HN 0.099 nan 8.370 nan 0.000 0.460 284 R N 0.072 120.519 120.500 -0.088 0.000 2.070 284 R HA -0.091 4.239 4.340 -0.016 0.000 0.233 284 R C 2.498 178.722 176.300 -0.127 0.000 1.137 284 R CA 1.344 57.385 56.100 -0.099 0.000 0.945 284 R CB -0.524 29.707 30.300 -0.115 0.000 0.845 284 R HN 0.318 nan 8.270 nan 0.000 0.430 285 I N 0.376 120.805 120.570 -0.236 0.000 2.546 285 I HA -0.173 3.988 4.170 -0.016 0.000 0.255 285 I C 1.893 177.871 176.117 -0.231 0.000 1.163 285 I CA 0.879 61.999 61.300 -0.301 0.000 1.457 285 I CB 0.097 37.776 38.000 -0.535 0.000 1.092 285 I HN 0.299 nan 8.210 nan 0.000 0.434 286 I N 0.889 121.338 120.570 -0.201 0.000 2.179 286 I HA -0.324 3.837 4.170 -0.016 0.000 0.242 286 I C 2.381 178.553 176.117 0.092 0.000 1.088 286 I CA 1.514 62.856 61.300 0.070 0.000 1.357 286 I CB -0.261 37.807 38.000 0.113 0.000 1.051 286 I HN 0.120 nan 8.210 nan 0.000 0.409 287 K N 0.425 120.844 120.400 0.031 0.000 2.097 287 K HA -0.182 4.128 4.320 -0.016 0.000 0.206 287 K C 1.980 178.596 176.600 0.028 0.000 1.049 287 K CA 1.354 57.660 56.287 0.032 0.000 0.933 287 K CB -0.102 32.403 32.500 0.009 0.000 0.717 287 K HN 0.361 nan 8.250 nan 0.000 0.442 288 E N 0.632 120.837 120.200 0.009 0.000 2.106 288 E HA -0.190 4.150 4.350 -0.016 0.000 0.192 288 E C 1.946 178.575 176.600 0.048 0.000 0.984 288 E CA 0.765 57.171 56.400 0.010 0.000 0.806 288 E CB -0.031 29.664 29.700 -0.009 0.000 0.750 288 E HN 0.099 nan 8.360 nan 0.000 0.458 289 L N 1.663 122.962 121.223 0.126 0.000 2.056 289 L HA -0.154 4.177 4.340 -0.016 0.000 0.207 289 L C 1.846 178.808 176.870 0.154 0.000 1.078 289 L CA 1.805 56.764 54.840 0.198 0.000 0.749 289 L CB -0.221 42.069 42.059 0.385 0.000 0.901 289 L HN 0.015 nan 8.230 nan 0.000 0.433 290 E N -0.747 119.542 120.200 0.148 0.000 2.153 290 E HA -0.281 4.059 4.350 -0.016 0.000 0.194 290 E C 1.962 178.595 176.600 0.055 0.000 0.988 290 E CA 1.150 57.621 56.400 0.119 0.000 0.811 290 E CB -0.017 29.749 29.700 0.109 0.000 0.746 290 E HN 0.532 nan 8.360 nan 0.000 0.466 291 E N 1.323 121.535 120.200 0.020 0.000 2.072 291 E HA -0.152 4.188 4.350 -0.016 0.000 0.191 291 E C 1.826 178.380 176.600 -0.077 0.000 0.985 291 E CA 0.985 57.370 56.400 -0.024 0.000 0.801 291 E CB -0.213 29.470 29.700 -0.028 0.000 0.750 291 E HN 0.240 nan 8.360 nan 0.000 0.452 292 I N 0.063 120.564 120.570 -0.114 0.000 2.163 292 I HA -0.324 3.837 4.170 -0.016 0.000 0.243 292 I C 2.556 178.512 176.117 -0.269 0.000 1.085 292 I CA 1.462 62.606 61.300 -0.261 0.000 1.347 292 I CB -0.320 37.434 38.000 -0.411 0.000 1.044 292 I HN 0.224 nan 8.210 nan 0.000 0.408 293 M N 0.100 119.641 119.600 -0.100 0.000 2.117 293 M HA -0.211 4.260 4.480 -0.016 0.000 0.262 293 M C 2.071 178.350 176.300 -0.035 0.000 1.065 293 M CA 1.709 57.031 55.300 0.036 0.000 1.114 293 M CB -0.566 32.188 32.600 0.256 0.000 1.361 293 M HN 0.252 nan 8.290 nan 0.000 0.408 294 N N 0.060 118.747 118.700 -0.022 0.000 2.069 294 N HA -0.161 4.569 4.740 -0.016 0.000 0.191 294 N C 1.721 177.174 175.510 -0.094 0.000 1.031 294 N CA 1.202 54.234 53.050 -0.031 0.000 0.852 294 N CB -0.413 38.066 38.487 -0.014 0.000 1.018 294 N HN 0.398 nan 8.380 nan 0.000 0.423 295 Q N 0.836 120.556 119.800 -0.134 0.000 2.135 295 Q HA -0.062 4.269 4.340 -0.016 0.000 0.204 295 Q C 1.419 177.285 176.000 -0.224 0.000 0.981 295 Q CA 1.135 56.842 55.803 -0.160 0.000 0.856 295 Q CB -0.151 28.485 28.738 -0.170 0.000 0.902 295 Q HN 0.444 nan 8.270 nan 0.000 0.425 296 K N -0.834 119.352 120.400 -0.356 0.000 2.426 296 K HA 0.092 4.403 4.320 -0.016 0.000 0.193 296 K C 0.781 177.052 176.600 -0.548 0.000 1.028 296 K CA 0.472 56.414 56.287 -0.575 0.000 1.047 296 K CB 0.352 32.219 32.500 -1.054 0.000 0.821 296 K HN 0.331 nan 8.250 nan 0.000 0.513 297 G N 1.322 109.957 108.800 -0.274 0.000 2.176 297 G HA2 -0.253 3.698 3.960 -0.016 0.000 0.252 297 G HA3 -0.253 3.698 3.960 -0.016 0.000 0.252 297 G C -0.621 174.329 174.900 0.083 0.000 1.024 297 G CA -0.096 44.951 45.100 -0.088 0.000 0.755 297 G HN 0.150 nan 8.290 nan 0.000 0.507 298 Y N -0.260 120.094 120.300 0.090 0.000 2.320 298 Y HA 0.525 5.066 4.550 -0.016 0.000 0.334 298 Y C 1.344 177.333 175.900 0.148 0.000 1.055 298 Y CA -1.231 56.965 58.100 0.161 0.000 1.143 298 Y CB 1.560 40.185 38.460 0.275 0.000 1.193 298 Y HN 0.274 nan 8.280 nan 0.000 0.477 299 Q N 1.283 121.264 119.800 0.301 0.000 2.217 299 Q HA 0.204 4.534 4.340 -0.016 0.000 0.217 299 Q C -0.324 175.774 176.000 0.165 0.000 0.844 299 Q CA 0.009 55.928 55.803 0.193 0.000 0.957 299 Q CB 0.825 29.643 28.738 0.133 0.000 1.127 299 Q HN 0.664 nan 8.270 nan 0.000 0.503 300 S N -1.811 113.989 115.700 0.167 0.000 2.579 300 S HA 0.418 4.879 4.470 -0.016 0.000 0.272 300 S C 0.453 175.063 174.600 0.016 0.000 1.141 300 S CA -0.749 57.500 58.200 0.082 0.000 0.843 300 S CB 0.694 63.904 63.200 0.016 0.000 1.122 300 S HN 0.121 nan 8.310 nan 0.000 0.468 301 I N 1.284 121.790 120.570 -0.106 0.000 2.361 301 I HA -0.103 4.058 4.170 -0.016 0.000 0.251 301 I C 2.764 178.499 176.117 -0.636 0.000 1.133 301 I CA 1.391 62.386 61.300 -0.507 0.000 1.413 301 I CB -0.620 37.172 38.000 -0.346 0.000 1.073 301 I HN 0.896 nan 8.210 nan 0.000 0.424 302 A N 0.337 122.966 122.820 -0.319 0.000 2.131 302 A HA -0.238 4.073 4.320 -0.016 0.000 0.220 302 A C 1.766 179.220 177.584 -0.217 0.000 1.158 302 A CA 1.776 53.678 52.037 -0.225 0.000 0.665 302 A CB -0.526 18.400 19.000 -0.122 0.000 0.795 302 A HN 0.350 nan 8.150 nan 0.000 0.460 303 D N -1.128 119.125 120.400 -0.245 0.000 2.264 303 D HA -0.056 4.575 4.640 -0.016 0.000 0.208 303 D C 1.004 177.104 176.300 -0.334 0.000 0.966 303 D CA 1.552 55.398 54.000 -0.258 0.000 0.864 303 D CB -0.102 40.511 40.800 -0.311 0.000 0.933 303 D HN 0.778 nan 8.370 nan 0.000 0.499 304 F N -2.608 117.116 119.950 -0.378 0.000 2.974 304 F HA 0.210 4.727 4.527 -0.016 0.000 0.357 304 F C 0.336 176.004 175.800 -0.220 0.000 1.114 304 F CA -0.782 57.028 58.000 -0.318 0.000 1.099 304 F CB -0.751 38.030 39.000 -0.364 0.000 1.205 304 F HN -0.182 nan 8.300 nan 0.000 0.535 305 H N 2.388 121.061 119.070 -0.662 0.000 3.107 305 H HA 0.317 4.864 4.556 -0.016 0.000 0.301 305 H C 1.359 176.520 175.328 -0.279 0.000 0.981 305 H CA 1.867 57.628 56.048 -0.479 0.000 1.443 305 H CB 0.662 30.171 29.762 -0.423 0.000 1.479 305 H HN 0.762 nan 8.280 nan 0.000 0.564 306 G N 4.958 113.233 108.800 -0.875 0.000 2.176 306 G HA2 -0.275 3.676 3.960 -0.016 0.000 0.253 306 G HA3 -0.275 3.676 3.960 -0.016 0.000 0.253 306 G C 0.970 175.732 174.900 -0.229 0.000 0.979 306 G CA 0.417 45.077 45.100 -0.734 0.000 0.641 306 G HN 0.634 nan 8.290 nan 0.000 0.530 307 K N -0.134 120.165 120.400 -0.169 0.000 2.446 307 K HA 0.335 4.645 4.320 -0.016 0.000 0.203 307 K C 0.874 177.457 176.600 -0.028 0.000 1.027 307 K CA -0.535 55.727 56.287 -0.043 0.000 1.166 307 K CB 0.346 32.846 32.500 0.001 0.000 0.869 307 K HN 0.357 nan 8.250 nan 0.000 0.504 308 L N 2.388 123.567 121.223 -0.073 0.000 2.615 308 L HA -0.100 4.230 4.340 -0.016 0.000 0.284 308 L C -0.321 176.545 176.870 -0.007 0.000 1.237 308 L CA 1.002 55.815 54.840 -0.046 0.000 0.905 308 L CB 0.127 42.141 42.059 -0.076 0.000 1.149 308 L HN -0.007 nan 8.230 nan 0.000 0.499 309 K N 3.861 124.268 120.400 0.010 0.000 2.156 309 K HA 0.398 4.709 4.320 -0.016 0.000 0.271 309 K C 0.008 176.614 176.600 0.010 0.000 0.995 309 K CA -0.623 55.675 56.287 0.018 0.000 0.890 309 K CB 1.130 33.648 32.500 0.031 0.000 1.073 309 K HN 0.699 nan 8.250 nan 0.000 0.454 310 S N 1.944 117.649 115.700 0.008 0.000 2.645 310 S HA 0.320 4.780 4.470 -0.016 0.000 0.266 310 S C 0.517 175.122 174.600 0.009 0.000 1.258 310 S CA -0.759 57.444 58.200 0.005 0.000 0.990 310 S CB 0.573 63.773 63.200 0.001 0.000 0.967 310 S HN 0.342 nan 8.310 nan 0.000 0.556 311 L N 0.000 121.227 121.223 0.007 0.000 2.949 311 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 311 L CA 0.000 54.846 54.840 0.009 0.000 0.813 311 L CB 0.000 42.064 42.059 0.009 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502