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 1jqx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPAYVD LELGSINSMG 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 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 L N 2.242 123.536 121.223 0.118 0.000 2.667 2 L HA 0.205 4.537 4.340 -0.013 0.000 0.232 2 L C 0.375 177.286 176.870 0.068 0.000 1.138 2 L CA -0.300 54.604 54.840 0.106 0.000 0.921 2 L CB -0.573 41.574 42.059 0.146 0.000 1.180 2 L HN 0.374 nan 8.230 nan 0.000 0.487 3 N N 1.332 120.072 118.700 0.067 0.000 2.292 3 N HA -0.047 4.685 4.740 -0.013 0.000 0.258 3 N C -0.411 175.127 175.510 0.046 0.000 1.261 3 N CA 0.566 53.653 53.050 0.062 0.000 0.845 3 N CB 0.588 39.103 38.487 0.048 0.000 1.064 3 N HN -0.085 nan 8.380 nan 0.000 0.471 4 T N 1.217 115.823 114.554 0.087 0.000 2.893 4 T HA 0.353 4.695 4.350 -0.013 0.000 0.293 4 T C -0.424 174.389 174.700 0.189 0.000 1.027 4 T CA -0.525 61.632 62.100 0.094 0.000 0.988 4 T CB 1.665 70.571 68.868 0.064 0.000 1.043 4 T HN 0.465 nan 8.240 nan 0.000 0.461 5 T N 3.157 117.801 114.554 0.150 0.000 2.770 5 T HA 0.673 5.015 4.350 -0.013 0.000 0.283 5 T C -1.365 173.514 174.700 0.298 0.000 0.988 5 T CA -0.418 61.789 62.100 0.177 0.000 0.957 5 T CB 0.206 69.110 68.868 0.060 0.000 0.930 5 T HN 0.475 nan 8.240 nan 0.000 0.443 6 F N 2.334 122.428 119.950 0.239 0.000 2.596 6 F HA 0.534 5.053 4.527 -0.014 0.000 0.311 6 F C 0.147 176.098 175.800 0.252 0.000 1.116 6 F CA -0.426 57.706 58.000 0.220 0.000 0.957 6 F CB 1.202 40.313 39.000 0.185 0.000 1.250 6 F HN 0.782 nan 8.300 nan 0.000 0.444 7 A N 4.326 126.844 122.820 -0.503 0.000 2.822 7 A HA -0.273 4.040 4.320 -0.013 0.000 0.287 7 A C 0.793 178.315 177.584 -0.104 0.000 1.479 7 A CA 1.219 53.059 52.037 -0.330 0.000 0.779 7 A CB -2.350 16.489 19.000 -0.268 0.000 1.022 7 A HN 1.415 nan 8.150 nan 0.000 0.532 8 N N -3.908 114.748 118.700 -0.072 0.000 2.753 8 N HA -0.215 4.517 4.740 -0.013 0.000 0.251 8 N C 0.129 175.602 175.510 -0.062 0.000 1.097 8 N CA 1.830 54.846 53.050 -0.056 0.000 0.786 8 N CB -1.709 36.736 38.487 -0.070 0.000 1.137 8 N HN 2.124 nan 8.380 nan 0.000 0.566 9 A N 0.074 122.872 122.820 -0.037 0.000 2.384 9 A HA 0.692 5.004 4.320 -0.013 0.000 0.312 9 A C -0.113 177.310 177.584 -0.268 0.000 1.113 9 A CA -0.649 51.276 52.037 -0.187 0.000 0.779 9 A CB 1.716 20.554 19.000 -0.269 0.000 1.307 9 A HN 0.096 nan 8.150 nan 0.000 0.436 10 K N 0.618 120.761 120.400 -0.428 0.000 2.185 10 K HA 0.609 4.921 4.320 -0.013 0.000 0.269 10 K C -1.761 174.494 176.600 -0.576 0.000 0.987 10 K CA 0.059 56.153 56.287 -0.322 0.000 0.865 10 K CB 1.284 33.687 32.500 -0.161 0.000 1.090 10 K HN 0.516 nan 8.250 nan 0.000 0.450 11 F N -0.072 119.905 119.950 0.045 0.000 2.563 11 F HA 0.315 4.834 4.527 -0.012 0.000 0.316 11 F C 1.056 176.872 175.800 0.026 0.000 1.076 11 F CA -0.846 57.178 58.000 0.041 0.000 0.921 11 F CB 1.709 40.734 39.000 0.041 0.000 1.209 11 F HN 0.608 nan 8.300 nan 0.000 0.462 12 A N 2.107 125.050 122.820 0.205 0.000 1.969 12 A HA -0.010 4.302 4.320 -0.013 0.000 0.218 12 A C 0.308 177.973 177.584 0.134 0.000 1.169 12 A CA 1.890 54.007 52.037 0.134 0.000 0.635 12 A CB -0.886 18.182 19.000 0.113 0.000 0.810 12 A HN 0.889 nan 8.150 nan 0.000 0.445 13 N N -3.750 115.037 118.700 0.145 0.000 2.823 13 N HA 0.363 5.095 4.740 -0.013 0.000 0.251 13 N C -2.778 172.719 175.510 -0.022 0.000 1.392 13 N CA -1.131 51.976 53.050 0.095 0.000 0.864 13 N CB 1.005 39.612 38.487 0.200 0.000 1.481 13 N HN -0.187 nan 8.380 nan 0.000 0.508 14 P HA 0.102 nan 4.420 nan 0.000 0.236 14 P C -0.594 176.421 177.300 -0.474 0.000 1.177 14 P CA 0.414 63.265 63.100 -0.416 0.000 0.773 14 P CB 0.002 31.412 31.700 -0.483 0.000 0.878 15 F N 1.129 121.030 119.950 -0.082 0.000 2.484 15 F HA 0.295 4.814 4.527 -0.013 0.000 0.360 15 F C 1.308 177.018 175.800 -0.149 0.000 1.101 15 F CA 0.448 58.432 58.000 -0.027 0.000 1.251 15 F CB 0.089 39.201 39.000 0.187 0.000 1.132 15 F HN -0.196 nan 8.300 nan 0.000 0.570 16 M N 2.435 122.102 119.600 0.111 0.000 2.683 16 M HA 0.313 4.785 4.480 -0.013 0.000 0.274 16 M C -0.780 175.638 176.300 0.197 0.000 1.272 16 M CA -1.190 54.075 55.300 -0.058 0.000 0.833 16 M CB 2.145 34.565 32.600 -0.300 0.000 1.708 16 M HN 0.546 nan 8.290 nan 0.000 0.463 17 N N 0.911 119.710 118.700 0.165 0.000 2.445 17 N HA 0.590 5.322 4.740 -0.013 0.000 0.264 17 N C -1.133 174.425 175.510 0.080 0.000 1.227 17 N CA -0.478 52.715 53.050 0.239 0.000 0.963 17 N CB 1.018 39.639 38.487 0.224 0.000 1.188 17 N HN 0.707 nan 8.380 nan 0.000 0.491 18 A N 0.370 123.235 122.820 0.075 0.000 2.310 18 A HA 0.331 4.643 4.320 -0.013 0.000 0.299 18 A C 0.459 178.068 177.584 0.042 0.000 1.147 18 A CA -0.663 51.394 52.037 0.033 0.000 0.818 18 A CB 0.244 19.270 19.000 0.044 0.000 1.096 18 A HN 0.751 nan 8.150 nan 0.000 0.495 19 S N 0.688 116.402 115.700 0.024 0.000 2.558 19 S HA 0.397 4.859 4.470 -0.013 0.000 0.291 19 S C 1.510 176.124 174.600 0.024 0.000 1.306 19 S CA 1.394 59.603 58.200 0.016 0.000 1.056 19 S CB 0.030 63.236 63.200 0.009 0.000 0.836 19 S HN 2.422 nan 8.310 nan 0.000 0.504 20 G N 2.582 111.387 108.800 0.008 0.000 2.258 20 G HA2 -0.213 3.739 3.960 -0.013 0.000 0.233 20 G HA3 -0.213 3.739 3.960 -0.013 0.000 0.233 20 G C -0.054 174.872 174.900 0.043 0.000 1.006 20 G CA 0.041 45.153 45.100 0.021 0.000 0.620 20 G HN 1.115 nan 8.290 nan 0.000 0.511 21 V N 0.365 120.319 119.914 0.067 0.000 2.370 21 V HA 0.637 4.750 4.120 -0.013 0.000 0.283 21 V C 0.804 176.967 176.094 0.115 0.000 1.023 21 V CA 0.380 62.731 62.300 0.084 0.000 0.857 21 V CB 1.140 33.037 31.823 0.123 0.000 0.985 21 V HN 0.657 nan 8.190 nan 0.000 0.443 22 H N 2.857 121.885 119.070 -0.069 0.000 2.713 22 H HA -0.222 4.326 4.556 -0.013 0.000 0.311 22 H C 0.642 175.958 175.328 -0.020 0.000 1.175 22 H CA 0.987 56.997 56.048 -0.063 0.000 1.143 22 H CB -0.672 29.066 29.762 -0.041 0.000 1.434 22 H HN 0.999 nan 8.280 nan 0.000 0.418 23 C N -2.271 117.046 119.300 0.029 0.000 3.607 23 C HA 0.373 4.826 4.460 -0.013 0.000 0.304 23 C C 1.654 176.673 174.990 0.047 0.000 2.634 23 C CA -0.209 58.842 59.018 0.055 0.000 1.594 23 C CB -1.086 26.701 27.740 0.079 0.000 3.304 23 C HN 0.531 nan 8.230 nan 0.000 0.392 24 M N 3.369 122.980 119.600 0.018 0.000 2.193 24 M HA 0.166 4.639 4.480 -0.013 0.000 0.265 24 M C 1.144 177.542 176.300 0.164 0.000 1.071 24 M CA 2.325 57.672 55.300 0.078 0.000 1.140 24 M CB -0.093 32.497 32.600 -0.016 0.000 1.369 24 M HN 0.669 nan 8.290 nan 0.000 0.423 25 T N -2.936 111.656 114.554 0.062 0.000 2.940 25 T HA 0.445 4.787 4.350 -0.013 0.000 0.288 25 T C 1.173 175.876 174.700 0.005 0.000 1.045 25 T CA -0.765 61.383 62.100 0.079 0.000 1.018 25 T CB 0.692 69.558 68.868 -0.003 0.000 1.151 25 T HN 0.211 nan 8.240 nan 0.000 0.529 26 I N 0.324 120.871 120.570 -0.039 0.000 2.286 26 I HA -0.122 4.040 4.170 -0.013 0.000 0.248 26 I C 2.823 178.852 176.117 -0.147 0.000 1.115 26 I CA 1.608 62.723 61.300 -0.309 0.000 1.392 26 I CB -0.294 37.553 38.000 -0.254 0.000 1.065 26 I HN 0.882 nan 8.210 nan 0.000 0.418 27 E N 1.029 121.194 120.200 -0.059 0.000 2.077 27 E HA -0.262 4.080 4.350 -0.013 0.000 0.193 27 E C 1.668 178.245 176.600 -0.039 0.000 0.989 27 E CA 1.591 57.970 56.400 -0.036 0.000 0.800 27 E CB 0.104 29.787 29.700 -0.030 0.000 0.746 27 E HN 0.404 nan 8.360 nan 0.000 0.452 28 D N 0.475 120.836 120.400 -0.064 0.000 2.097 28 D HA -0.165 4.467 4.640 -0.013 0.000 0.195 28 D C 2.154 178.468 176.300 0.024 0.000 0.989 28 D CA 0.906 54.874 54.000 -0.053 0.000 0.827 28 D CB -0.257 40.464 40.800 -0.133 0.000 0.966 28 D HN 0.268 nan 8.370 nan 0.000 0.456 29 L N 0.977 122.172 121.223 -0.047 0.000 2.083 29 L HA -0.149 4.183 4.340 -0.013 0.000 0.209 29 L C 2.363 179.126 176.870 -0.178 0.000 1.083 29 L CA 0.981 55.769 54.840 -0.087 0.000 0.752 29 L CB -0.301 41.721 42.059 -0.062 0.000 0.899 29 L HN -0.071 nan 8.230 nan 0.000 0.433 30 E N 0.213 120.377 120.200 -0.060 0.000 2.204 30 E HA -0.192 4.150 4.350 -0.013 0.000 0.194 30 E C 2.022 178.580 176.600 -0.069 0.000 0.989 30 E CA 0.939 57.325 56.400 -0.024 0.000 0.824 30 E CB -0.027 29.694 29.700 0.035 0.000 0.756 30 E HN 0.581 nan 8.360 nan 0.000 0.477 31 E N 0.306 120.481 120.200 -0.041 0.000 2.152 31 E HA -0.047 4.295 4.350 -0.013 0.000 0.192 31 E C 2.233 178.773 176.600 -0.100 0.000 0.983 31 E CA 0.348 56.741 56.400 -0.012 0.000 0.818 31 E CB 0.035 29.808 29.700 0.122 0.000 0.758 31 E HN 0.201 nan 8.360 nan 0.000 0.467 32 L N 0.983 122.091 121.223 -0.192 0.000 2.109 32 L HA -0.135 4.197 4.340 -0.013 0.000 0.207 32 L C 2.614 179.223 176.870 -0.435 0.000 1.086 32 L CA 0.976 55.624 54.840 -0.319 0.000 0.760 32 L CB -0.290 41.540 42.059 -0.382 0.000 0.910 32 L HN 0.045 nan 8.230 nan 0.000 0.437 33 K N 0.680 120.752 120.400 -0.548 0.000 2.097 33 K HA -0.167 4.145 4.320 -0.013 0.000 0.206 33 K C 2.021 178.563 176.600 -0.096 0.000 1.049 33 K CA 1.362 57.470 56.287 -0.298 0.000 0.933 33 K CB -0.019 32.396 32.500 -0.143 0.000 0.717 33 K HN 0.263 nan 8.250 nan 0.000 0.442 34 A N 0.981 123.748 122.820 -0.088 0.000 2.067 34 A HA -0.017 4.295 4.320 -0.013 0.000 0.217 34 A C 1.247 178.811 177.584 -0.032 0.000 1.156 34 A CA 0.852 52.868 52.037 -0.034 0.000 0.683 34 A CB -0.384 18.605 19.000 -0.020 0.000 0.808 34 A HN 0.519 nan 8.150 nan 0.000 0.455 35 S N -0.744 114.918 115.700 -0.063 0.000 2.626 35 S HA 0.145 4.607 4.470 -0.013 0.000 0.257 35 S C 0.542 175.115 174.600 -0.046 0.000 1.288 35 S CA -0.055 58.127 58.200 -0.030 0.000 0.980 35 S CB 0.239 63.438 63.200 -0.003 0.000 0.975 35 S HN 0.460 nan 8.310 nan 0.000 0.577 36 Q N 0.149 119.951 119.800 0.003 0.000 2.365 36 Q HA 0.262 4.595 4.340 -0.013 0.000 0.203 36 Q C 0.560 176.511 176.000 -0.081 0.000 0.929 36 Q CA 0.071 55.881 55.803 0.012 0.000 0.948 36 Q CB -0.114 28.671 28.738 0.080 0.000 1.043 36 Q HN 0.767 nan 8.270 nan 0.000 0.505 37 A N 0.446 123.011 122.820 -0.426 0.000 2.511 37 A HA 0.269 4.581 4.320 -0.013 0.000 0.242 37 A C 1.376 178.840 177.584 -0.200 0.000 1.069 37 A CA 0.465 52.069 52.037 -0.721 0.000 0.763 37 A CB 0.378 18.540 19.000 -1.397 0.000 1.001 37 A HN 0.409 nan 8.150 nan 0.000 0.498 38 G N 1.107 109.868 108.800 -0.066 0.000 2.443 38 G HA2 0.369 4.321 3.960 -0.013 0.000 0.219 38 G HA3 0.369 4.321 3.960 -0.013 0.000 0.219 38 G C 0.591 175.568 174.900 0.127 0.000 1.131 38 G CA 1.424 46.563 45.100 0.065 0.000 0.775 38 G HN 1.751 nan 8.290 nan 0.000 0.547 39 A N -1.599 121.213 122.820 -0.012 0.000 2.599 39 A HA 0.731 5.043 4.320 -0.013 0.000 0.290 39 A C -1.457 176.152 177.584 0.041 0.000 1.101 39 A CA -0.728 51.345 52.037 0.061 0.000 0.674 39 A CB 0.816 19.733 19.000 -0.139 0.000 1.277 39 A HN 0.831 nan 8.150 nan 0.000 0.419 40 Y N -1.623 118.668 120.300 -0.015 0.000 2.625 40 Y HA 0.856 5.398 4.550 -0.013 0.000 0.338 40 Y C -1.030 174.913 175.900 0.072 0.000 1.123 40 Y CA -1.407 56.672 58.100 -0.036 0.000 1.046 40 Y CB 1.240 39.705 38.460 0.009 0.000 1.299 40 Y HN 0.875 nan 8.280 nan 0.000 0.464 41 I N 2.069 122.735 120.570 0.159 0.000 2.730 41 I HA 0.577 4.739 4.170 -0.013 0.000 0.298 41 I C -0.333 175.860 176.117 0.126 0.000 1.089 41 I CA -0.765 60.617 61.300 0.137 0.000 1.041 41 I CB 2.476 40.496 38.000 0.034 0.000 1.235 41 I HN 1.026 nan 8.210 nan 0.000 0.423 42 T N 2.284 116.852 114.554 0.023 0.000 2.849 42 T HA 0.297 4.639 4.350 -0.013 0.000 0.284 42 T C -0.053 174.478 174.700 -0.282 0.000 1.004 42 T CA -0.626 61.374 62.100 -0.167 0.000 1.021 42 T CB 1.031 69.615 68.868 -0.474 0.000 1.013 42 T HN 0.582 nan 8.240 nan 0.000 0.527 43 K N 1.434 121.602 120.400 -0.387 0.000 2.448 43 K HA 0.177 4.490 4.320 -0.013 0.000 0.278 43 K C -0.006 176.334 176.600 -0.433 0.000 1.009 43 K CA 0.118 56.216 56.287 -0.315 0.000 0.995 43 K CB -0.097 32.259 32.500 -0.240 0.000 0.917 43 K HN 0.610 nan 8.250 nan 0.000 0.481 44 S N 2.745 118.315 115.700 -0.217 0.000 2.575 44 S HA 0.049 4.511 4.470 -0.013 0.000 0.295 44 S C -0.335 174.170 174.600 -0.158 0.000 1.267 44 S CA -0.023 58.084 58.200 -0.155 0.000 1.074 44 S CB -0.223 62.947 63.200 -0.050 0.000 0.829 44 S HN 0.718 nan 8.310 nan 0.000 0.497 45 S N 2.449 118.081 115.700 -0.114 0.000 2.681 45 S HA 0.830 5.292 4.470 -0.013 0.000 0.299 45 S C -0.078 174.617 174.600 0.159 0.000 1.113 45 S CA -0.884 57.345 58.200 0.049 0.000 1.013 45 S CB 1.597 64.894 63.200 0.161 0.000 1.076 45 S HN 0.707 nan 8.310 nan 0.000 0.534 46 T N -1.061 113.603 114.554 0.183 0.000 2.926 46 T HA 0.529 4.871 4.350 -0.013 0.000 0.289 46 T C 1.114 175.926 174.700 0.187 0.000 1.054 46 T CA -1.077 61.107 62.100 0.140 0.000 1.015 46 T CB 0.664 69.584 68.868 0.085 0.000 1.167 46 T HN 0.460 nan 8.240 nan 0.000 0.526 47 L N -0.075 121.211 121.223 0.105 0.000 2.042 47 L HA -0.005 4.328 4.340 -0.013 0.000 0.210 47 L C 1.137 178.088 176.870 0.135 0.000 1.076 47 L CA 1.545 56.445 54.840 0.101 0.000 0.749 47 L CB -0.274 41.790 42.059 0.009 0.000 0.893 47 L HN 0.744 nan 8.230 nan 0.000 0.432 48 E N -0.061 120.195 120.200 0.095 0.000 2.222 48 E HA 0.198 4.540 4.350 -0.013 0.000 0.272 48 E C -0.441 176.207 176.600 0.081 0.000 0.982 48 E CA -0.726 55.721 56.400 0.079 0.000 0.842 48 E CB 1.470 31.198 29.700 0.047 0.000 1.144 48 E HN -0.017 nan 8.360 nan 0.000 0.397 49 K N 2.162 122.596 120.400 0.057 0.000 2.436 49 K HA 0.071 4.383 4.320 -0.013 0.000 0.275 49 K C -0.519 176.096 176.600 0.024 0.000 0.999 49 K CA 0.293 56.598 56.287 0.030 0.000 0.980 49 K CB 0.569 33.060 32.500 -0.015 0.000 0.919 49 K HN 0.415 nan 8.250 nan 0.000 0.484 50 R N 2.917 123.430 120.500 0.022 0.000 2.686 50 R HA 0.087 4.420 4.340 -0.013 0.000 0.286 50 R C 0.272 176.575 176.300 0.005 0.000 0.969 50 R CA -0.626 55.484 56.100 0.018 0.000 0.898 50 R CB 1.593 31.911 30.300 0.029 0.000 1.183 50 R HN 0.777 nan 8.270 nan 0.000 0.456 51 E N 1.190 121.391 120.200 0.003 0.000 2.158 51 E HA 0.033 4.375 4.350 -0.013 0.000 0.191 51 E C 0.493 177.096 176.600 0.006 0.000 0.982 51 E CA 0.897 57.296 56.400 -0.001 0.000 0.823 51 E CB 0.254 29.954 29.700 -0.000 0.000 0.766 51 E HN 0.855 nan 8.360 nan 0.000 0.468 52 G N 0.487 109.295 108.800 0.013 0.000 2.710 52 G HA2 -0.195 3.757 3.960 -0.013 0.000 0.668 52 G HA3 -0.195 3.757 3.960 -0.013 0.000 0.668 52 G C -0.733 174.180 174.900 0.021 0.000 1.320 52 G CA -0.418 44.694 45.100 0.020 0.000 0.860 52 G HN 0.164 nan 8.290 nan 0.000 0.538 53 N N 0.957 119.674 118.700 0.028 0.000 2.399 53 N HA 0.509 5.241 4.740 -0.013 0.000 0.250 53 N C -2.134 173.394 175.510 0.030 0.000 1.272 53 N CA -0.726 52.342 53.050 0.029 0.000 0.928 53 N CB -0.017 38.492 38.487 0.036 0.000 1.158 53 N HN 0.410 nan 8.380 nan 0.000 0.463 54 P HA 0.124 nan 4.420 nan 0.000 0.269 54 P C -0.258 177.062 177.300 0.034 0.000 1.209 54 P CA 0.102 63.218 63.100 0.027 0.000 0.776 54 P CB 0.596 32.311 31.700 0.024 0.000 0.876 55 L N 3.687 124.930 121.223 0.033 0.000 2.399 55 L HA 0.471 4.803 4.340 -0.013 0.000 0.265 55 L C -1.765 175.127 176.870 0.037 0.000 1.089 55 L CA -2.154 52.711 54.840 0.040 0.000 0.802 55 L CB 0.548 42.630 42.059 0.039 0.000 1.180 55 L HN 0.286 nan 8.230 nan 0.000 0.454 56 P HA 0.118 nan 4.420 nan 0.000 0.276 56 P C -0.465 176.869 177.300 0.057 0.000 1.230 56 P CA -0.233 62.898 63.100 0.052 0.000 0.776 56 P CB 1.646 33.373 31.700 0.046 0.000 0.888 57 A N 2.688 125.557 122.820 0.081 0.000 2.390 57 A HA 0.190 4.502 4.320 -0.013 0.000 0.225 57 A C -0.075 177.578 177.584 0.116 0.000 1.232 57 A CA 0.158 52.246 52.037 0.085 0.000 0.964 57 A CB 0.014 19.066 19.000 0.088 0.000 1.064 57 A HN 0.587 nan 8.150 nan 0.000 0.525 58 Y N -0.526 119.769 120.300 -0.009 0.000 2.457 58 Y HA 0.588 5.130 4.550 -0.013 0.000 0.343 58 Y C -1.563 174.299 175.900 -0.064 0.000 0.994 58 Y CA -1.153 56.916 58.100 -0.052 0.000 1.031 58 Y CB 1.963 40.383 38.460 -0.066 0.000 1.246 58 Y HN -0.084 nan 8.280 nan 0.000 0.449 59 V N 5.461 124.900 119.914 -0.792 0.000 2.686 59 V HA 0.272 4.384 4.120 -0.013 0.000 0.306 59 V C -1.080 174.573 176.094 -0.735 0.000 1.065 59 V CA -1.074 60.913 62.300 -0.523 0.000 0.894 59 V CB 1.955 33.592 31.823 -0.309 0.000 1.004 59 V HN 0.737 nan 8.190 nan 0.000 0.424 60 D N 4.299 124.485 120.400 -0.356 0.000 2.351 60 D HA 0.515 5.147 4.640 -0.013 0.000 0.251 60 D C -0.431 175.704 176.300 -0.275 0.000 1.137 60 D CA 0.264 54.129 54.000 -0.225 0.000 0.879 60 D CB 1.653 42.453 40.800 0.001 0.000 1.181 60 D HN 0.297 nan 8.370 nan 0.000 0.448 61 L N 1.317 122.375 121.223 -0.275 0.000 2.319 61 L HA 0.263 4.595 4.340 -0.013 0.000 0.267 61 L C 1.803 178.562 176.870 -0.186 0.000 1.011 61 L CA -0.789 53.861 54.840 -0.317 0.000 0.818 61 L CB 2.013 43.862 42.059 -0.349 0.000 1.316 61 L HN 0.391 nan 8.230 nan 0.000 0.432 62 E N 1.398 121.505 120.200 -0.155 0.000 2.097 62 E HA -0.175 4.167 4.350 -0.013 0.000 0.196 62 E C 1.135 177.623 176.600 -0.187 0.000 1.000 62 E CA 1.549 57.877 56.400 -0.120 0.000 0.804 62 E CB 0.110 29.770 29.700 -0.067 0.000 0.740 62 E HN 0.578 nan 8.360 nan 0.000 0.454 63 L N -0.491 120.531 121.223 -0.335 0.000 2.700 63 L HA 0.374 4.707 4.340 -0.013 0.000 0.234 63 L C 0.913 177.455 176.870 -0.547 0.000 1.156 63 L CA 0.082 54.566 54.840 -0.594 0.000 0.946 63 L CB 0.713 42.101 42.059 -1.119 0.000 1.216 63 L HN 0.334 nan 8.230 nan 0.000 0.493 64 G N -0.161 108.514 108.800 -0.208 0.000 2.451 64 G HA2 0.107 4.059 3.960 -0.013 0.000 0.083 64 G HA3 0.107 4.059 3.960 -0.013 0.000 0.083 64 G C -1.021 173.874 174.900 -0.008 0.000 1.107 64 G CA 0.221 45.318 45.100 -0.004 0.000 1.117 64 G HN 0.199 nan 8.290 nan 0.000 0.454 65 S N -1.174 114.540 115.700 0.022 0.000 2.588 65 S HA 0.764 5.226 4.470 -0.013 0.000 0.269 65 S C -1.352 173.127 174.600 -0.202 0.000 1.157 65 S CA -0.124 57.952 58.200 -0.207 0.000 0.824 65 S CB 1.961 65.025 63.200 -0.227 0.000 1.126 65 S HN 1.823 nan 8.310 nan 0.000 0.464 66 I N 1.772 122.118 120.570 -0.374 0.000 2.582 66 I HA 0.752 4.915 4.170 -0.013 0.000 0.292 66 I C -1.883 174.070 176.117 -0.273 0.000 1.066 66 I CA -0.529 60.626 61.300 -0.241 0.000 1.053 66 I CB 1.878 39.766 38.000 -0.188 0.000 1.241 66 I HN 1.108 nan 8.210 nan 0.000 0.421 67 N N 3.258 121.899 118.700 -0.099 0.000 2.484 67 N HA 0.424 5.156 4.740 -0.013 0.000 0.269 67 N C -1.741 173.795 175.510 0.042 0.000 1.237 67 N CA -0.657 52.390 53.050 -0.005 0.000 0.838 67 N CB 2.208 40.776 38.487 0.135 0.000 1.593 67 N HN 0.271 nan 8.380 nan 0.000 0.485 68 S N 1.659 117.397 115.700 0.063 0.000 2.472 68 S HA 0.218 4.680 4.470 -0.013 0.000 0.191 68 S C 0.505 175.146 174.600 0.068 0.000 1.244 68 S CA -0.599 57.640 58.200 0.065 0.000 1.227 68 S CB -0.302 62.937 63.200 0.065 0.000 1.381 68 S HN 0.578 nan 8.310 nan 0.000 0.394 69 M N 1.248 120.895 119.600 0.079 0.000 2.108 69 M HA 0.107 4.579 4.480 -0.013 0.000 0.261 69 M C 1.888 178.219 176.300 0.050 0.000 1.066 69 M CA 1.866 57.209 55.300 0.072 0.000 1.107 69 M CB -1.792 30.853 32.600 0.075 0.000 1.356 69 M HN 0.927 nan 8.290 nan 0.000 0.406 70 G N 0.347 109.173 108.800 0.044 0.000 2.171 70 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.238 70 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.238 70 G C 0.313 175.230 174.900 0.028 0.000 1.039 70 G CA 0.112 45.232 45.100 0.034 0.000 0.759 70 G HN 0.516 nan 8.290 nan 0.000 0.501 71 L N -1.822 119.418 121.223 0.028 0.000 3.597 71 L HA -0.125 4.207 4.340 -0.013 0.000 0.440 71 L C -1.373 175.512 176.870 0.025 0.000 1.277 71 L CA 0.556 55.410 54.840 0.023 0.000 0.852 71 L CB -1.249 40.823 42.059 0.022 0.000 1.708 71 L HN 0.429 nan 8.230 nan 0.000 0.885 72 P HA 0.207 nan 4.420 nan 0.000 0.276 72 P C -0.660 176.657 177.300 0.028 0.000 1.235 72 P CA 0.223 63.335 63.100 0.020 0.000 0.772 72 P CB 1.237 32.945 31.700 0.013 0.000 0.871 73 N N 1.168 119.894 118.700 0.044 0.000 2.859 73 N HA 0.179 4.911 4.740 -0.013 0.000 0.250 73 N C -0.166 175.388 175.510 0.075 0.000 1.341 73 N CA -0.919 52.198 53.050 0.112 0.000 0.881 73 N CB 0.264 38.839 38.487 0.146 0.000 1.516 73 N HN 0.046 nan 8.380 nan 0.000 0.503 74 L N 0.386 121.630 121.223 0.034 0.000 2.627 74 L HA 0.399 4.731 4.340 -0.013 0.000 0.233 74 L C 0.791 177.577 176.870 -0.140 0.000 1.144 74 L CA 0.555 55.213 54.840 -0.303 0.000 0.892 74 L CB -1.207 40.216 42.059 -1.059 0.000 1.039 74 L HN 0.996 nan 8.230 nan 0.000 0.442 75 G N -0.878 108.012 108.800 0.149 0.000 2.712 75 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.686 75 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.686 75 G C -0.075 175.057 174.900 0.387 0.000 1.181 75 G CA -0.259 44.978 45.100 0.229 0.000 0.762 75 G HN 0.021 nan 8.290 nan 0.000 0.641 76 F N 1.195 121.321 119.950 0.294 0.000 2.063 76 F HA -0.152 4.368 4.527 -0.012 0.000 0.298 76 F C 2.280 178.291 175.800 0.352 0.000 1.109 76 F CA 2.779 61.005 58.000 0.377 0.000 1.212 76 F CB 0.021 39.173 39.000 0.254 0.000 0.973 76 F HN 0.528 nan 8.300 nan 0.000 0.480 77 D N -0.934 119.628 120.400 0.269 0.000 2.149 77 D HA -0.260 4.372 4.640 -0.013 0.000 0.198 77 D C 1.984 178.303 176.300 0.032 0.000 0.990 77 D CA 1.669 55.731 54.000 0.104 0.000 0.839 77 D CB -0.797 40.105 40.800 0.170 0.000 0.948 77 D HN 0.501 nan 8.370 nan 0.000 0.460 78 Y N 0.443 120.677 120.300 -0.110 0.000 2.114 78 Y HA -0.311 4.231 4.550 -0.013 0.000 0.284 78 Y C 2.044 177.784 175.900 -0.266 0.000 1.143 78 Y CA 1.629 59.582 58.100 -0.246 0.000 1.135 78 Y CB -0.510 37.684 38.460 -0.443 0.000 0.980 78 Y HN -0.057 nan 8.280 nan 0.000 0.499 79 Y N -0.808 119.554 120.300 0.103 0.000 2.242 79 Y HA -0.174 4.368 4.550 -0.013 0.000 0.291 79 Y C 2.264 178.255 175.900 0.150 0.000 1.137 79 Y CA 1.235 59.345 58.100 0.017 0.000 1.181 79 Y CB -0.891 37.434 38.460 -0.225 0.000 0.989 79 Y HN 0.255 nan 8.280 nan 0.000 0.527 80 L N 0.350 121.653 121.223 0.133 0.000 2.027 80 L HA -0.186 4.146 4.340 -0.013 0.000 0.206 80 L C 1.663 178.489 176.870 -0.074 0.000 1.074 80 L CA 1.938 56.702 54.840 -0.127 0.000 0.745 80 L CB -0.809 40.904 42.059 -0.576 0.000 0.898 80 L HN 0.038 nan 8.230 nan 0.000 0.433 81 D N -1.517 118.840 120.400 -0.072 0.000 2.123 81 D HA -0.271 4.362 4.640 -0.013 0.000 0.196 81 D C 1.960 178.238 176.300 -0.037 0.000 0.992 81 D CA 1.766 55.733 54.000 -0.055 0.000 0.833 81 D CB -0.332 40.429 40.800 -0.064 0.000 0.954 81 D HN 0.529 nan 8.370 nan 0.000 0.455 82 Y N 1.594 121.793 120.300 -0.169 0.000 2.089 82 Y HA -0.241 4.301 4.550 -0.013 0.000 0.282 82 Y C 2.263 178.164 175.900 0.000 0.000 1.139 82 Y CA 1.991 60.012 58.100 -0.133 0.000 1.123 82 Y CB -0.655 37.675 38.460 -0.216 0.000 0.980 82 Y HN -0.049 nan 8.280 nan 0.000 0.493 83 V N -0.717 119.141 119.914 -0.094 0.000 2.490 83 V HA -0.262 3.850 4.120 -0.013 0.000 0.250 83 V C 2.213 178.284 176.094 -0.039 0.000 1.061 83 V CA 2.057 64.296 62.300 -0.102 0.000 1.064 83 V CB -1.210 30.709 31.823 0.160 0.000 0.670 83 V HN 0.512 nan 8.190 nan 0.000 0.461 84 L N -0.653 120.554 121.223 -0.026 0.000 2.141 84 L HA -0.090 4.242 4.340 -0.013 0.000 0.209 84 L C 2.706 179.555 176.870 -0.034 0.000 1.094 84 L CA 1.717 56.563 54.840 0.010 0.000 0.763 84 L CB -0.409 41.648 42.059 -0.002 0.000 0.908 84 L HN 0.305 nan 8.230 nan 0.000 0.437 85 K N -0.557 119.789 120.400 -0.089 0.000 2.186 85 K HA -0.037 4.276 4.320 -0.013 0.000 0.202 85 K C 1.838 178.371 176.600 -0.112 0.000 1.052 85 K CA 0.500 56.737 56.287 -0.084 0.000 0.965 85 K CB -0.285 32.171 32.500 -0.073 0.000 0.746 85 K HN 0.162 nan 8.250 nan 0.000 0.457 86 N N 0.961 119.532 118.700 -0.216 0.000 2.106 86 N HA -0.214 4.518 4.740 -0.013 0.000 0.188 86 N C 1.809 177.271 175.510 -0.080 0.000 1.029 86 N CA 1.087 54.021 53.050 -0.195 0.000 0.848 86 N CB 0.124 38.369 38.487 -0.402 0.000 1.007 86 N HN 0.285 nan 8.380 nan 0.000 0.423 87 Q N 0.880 120.648 119.800 -0.053 0.000 2.156 87 Q HA -0.201 4.131 4.340 -0.013 0.000 0.211 87 Q C 1.623 177.608 176.000 -0.025 0.000 0.995 87 Q CA 1.812 57.604 55.803 -0.018 0.000 0.877 87 Q CB 0.053 28.800 28.738 0.015 0.000 0.920 87 Q HN 0.340 nan 8.270 nan 0.000 0.416 88 K N -0.132 120.252 120.400 -0.026 0.000 2.211 88 K HA -0.124 4.188 4.320 -0.013 0.000 0.203 88 K C 1.822 178.410 176.600 -0.019 0.000 1.050 88 K CA 1.280 57.553 56.287 -0.022 0.000 0.945 88 K CB 0.055 32.543 32.500 -0.020 0.000 0.732 88 K HN 0.357 nan 8.250 nan 0.000 0.451 89 E N 0.638 120.826 120.200 -0.018 0.000 2.285 89 E HA -0.054 4.288 4.350 -0.013 0.000 0.194 89 E C -0.039 176.559 176.600 -0.004 0.000 0.997 89 E CA -0.001 56.394 56.400 -0.008 0.000 0.845 89 E CB 0.017 29.715 29.700 -0.003 0.000 0.782 89 E HN 0.214 nan 8.360 nan 0.000 0.491 90 N N -0.318 118.377 118.700 -0.008 0.000 2.727 90 N HA -0.214 4.518 4.740 -0.013 0.000 0.249 90 N C -0.252 175.261 175.510 0.005 0.000 1.048 90 N CA 0.738 53.783 53.050 -0.008 0.000 0.714 90 N CB -0.869 37.609 38.487 -0.015 0.000 0.959 90 N HN 0.234 nan 8.380 nan 0.000 0.544 91 A N -0.101 122.732 122.820 0.020 0.000 2.460 91 A HA 0.132 4.444 4.320 -0.013 0.000 0.258 91 A C 0.759 178.375 177.584 0.054 0.000 1.300 91 A CA 0.296 52.353 52.037 0.035 0.000 0.913 91 A CB 0.355 19.380 19.000 0.041 0.000 1.031 91 A HN 0.526 nan 8.150 nan 0.000 0.512 92 Q N -1.129 118.703 119.800 0.053 0.000 2.435 92 Q HA 0.457 4.789 4.340 -0.013 0.000 0.282 92 Q C -1.183 174.841 176.000 0.041 0.000 1.020 92 Q CA -0.789 55.059 55.803 0.076 0.000 0.820 92 Q CB 0.886 29.712 28.738 0.147 0.000 1.436 92 Q HN 0.186 nan 8.270 nan 0.000 0.395 93 E N 0.786 121.013 120.200 0.045 0.000 2.052 93 E HA 0.468 4.810 4.350 -0.013 0.000 0.283 93 E C -0.469 176.114 176.600 -0.029 0.000 1.071 93 E CA 0.422 56.818 56.400 -0.008 0.000 0.851 93 E CB 0.129 29.833 29.700 0.006 0.000 1.066 93 E HN 0.895 nan 8.360 nan 0.000 0.396 94 G N 4.977 113.692 108.800 -0.142 0.000 2.907 94 G HA2 -0.153 3.800 3.960 -0.013 0.000 0.686 94 G HA3 -0.153 3.800 3.960 -0.013 0.000 0.686 94 G C -2.745 172.167 174.900 0.021 0.000 1.115 94 G CA -0.727 44.210 45.100 -0.272 0.000 0.760 94 G HN 0.477 nan 8.290 nan 0.000 0.620 95 P HA 0.392 nan 4.420 nan 0.000 0.271 95 P C 0.435 177.804 177.300 0.115 0.000 1.233 95 P CA -0.159 62.943 63.100 0.003 0.000 0.789 95 P CB 0.803 32.428 31.700 -0.125 0.000 0.951 96 I N 0.557 121.162 120.570 0.058 0.000 2.612 96 I HA 0.216 4.379 4.170 -0.013 0.000 0.295 96 I C 0.509 176.803 176.117 0.295 0.000 1.011 96 I CA -0.486 60.851 61.300 0.062 0.000 1.326 96 I CB 0.154 38.180 38.000 0.043 0.000 1.427 96 I HN 0.150 nan 8.210 nan 0.000 0.537 97 F N 4.040 124.059 119.950 0.114 0.000 2.422 97 F HA 0.395 4.913 4.527 -0.014 0.000 0.333 97 F C -0.276 175.704 175.800 0.301 0.000 1.095 97 F CA -0.571 57.590 58.000 0.268 0.000 1.038 97 F CB 1.173 40.276 39.000 0.173 0.000 1.156 97 F HN 0.145 nan 8.300 nan 0.000 0.483 98 F N 2.413 122.587 119.950 0.374 0.000 2.403 98 F HA 0.462 4.980 4.527 -0.014 0.000 0.355 98 F C -0.100 175.792 175.800 0.153 0.000 1.119 98 F CA -0.571 57.526 58.000 0.162 0.000 1.007 98 F CB 1.120 40.079 39.000 -0.069 0.000 1.194 98 F HN 0.309 nan 8.300 nan 0.000 0.443 99 S N 7.227 122.941 115.700 0.023 0.000 2.508 99 S HA 0.771 5.233 4.470 -0.013 0.000 0.284 99 S C -0.530 174.110 174.600 0.066 0.000 1.192 99 S CA -0.595 57.654 58.200 0.082 0.000 1.070 99 S CB 0.315 63.514 63.200 -0.001 0.000 1.004 99 S HN 0.607 nan 8.310 nan 0.000 0.493 100 I N 1.472 122.139 120.570 0.161 0.000 2.608 100 I HA 0.888 5.050 4.170 -0.013 0.000 0.295 100 I C -0.522 175.636 176.117 0.069 0.000 1.049 100 I CA -1.167 60.233 61.300 0.167 0.000 1.063 100 I CB 2.118 40.265 38.000 0.245 0.000 1.248 100 I HN 0.622 nan 8.210 nan 0.000 0.424 101 A N 4.389 127.241 122.820 0.053 0.000 3.370 101 A HA 0.691 5.003 4.320 -0.013 0.000 0.295 101 A C 0.297 177.893 177.584 0.021 0.000 1.030 101 A CA -0.295 51.755 52.037 0.022 0.000 0.883 101 A CB -0.034 18.973 19.000 0.011 0.000 1.191 101 A HN 1.067 nan 8.150 nan 0.000 0.507 102 G N 0.526 109.333 108.800 0.011 0.000 2.559 102 G HA2 0.341 4.293 3.960 -0.013 0.000 0.235 102 G HA3 0.341 4.293 3.960 -0.013 0.000 0.235 102 G C 0.904 175.803 174.900 -0.002 0.000 1.266 102 G CA -0.360 44.740 45.100 0.001 0.000 0.847 102 G HN 0.427 nan 8.290 nan 0.000 0.583 103 M N 0.628 120.228 119.600 0.000 0.000 2.476 103 M HA 0.048 4.520 4.480 -0.013 0.000 0.262 103 M C 1.232 177.528 176.300 -0.007 0.000 1.079 103 M CA 0.802 56.102 55.300 -0.000 0.000 1.104 103 M CB -1.379 31.223 32.600 0.003 0.000 1.409 103 M HN 0.679 nan 8.290 nan 0.000 0.467 104 S N -2.333 113.359 115.700 -0.013 0.000 2.625 104 S HA 0.722 5.184 4.470 -0.013 0.000 0.271 104 S C 0.588 175.175 174.600 -0.022 0.000 1.161 104 S CA -0.386 57.805 58.200 -0.015 0.000 0.820 104 S CB 1.425 64.617 63.200 -0.014 0.000 1.137 104 S HN 0.097 nan 8.310 nan 0.000 0.470 105 A N 1.238 124.047 122.820 -0.019 0.000 1.908 105 A HA 0.214 4.526 4.320 -0.013 0.000 0.218 105 A C 2.326 179.894 177.584 -0.026 0.000 1.181 105 A CA 2.181 54.205 52.037 -0.022 0.000 0.627 105 A CB -1.661 17.332 19.000 -0.011 0.000 0.818 105 A HN 1.633 nan 8.150 nan 0.000 0.445 106 A N -0.674 122.131 122.820 -0.025 0.000 1.933 106 A HA -0.197 4.115 4.320 -0.013 0.000 0.218 106 A C 2.008 179.560 177.584 -0.052 0.000 1.175 106 A CA 1.811 53.828 52.037 -0.034 0.000 0.628 106 A CB -0.484 18.499 19.000 -0.030 0.000 0.814 106 A HN 0.655 nan 8.150 nan 0.000 0.444 107 E N -0.417 119.753 120.200 -0.049 0.000 2.107 107 E HA -0.158 4.184 4.350 -0.013 0.000 0.191 107 E C 1.741 178.287 176.600 -0.089 0.000 0.982 107 E CA 0.872 57.232 56.400 -0.067 0.000 0.809 107 E CB -0.069 29.605 29.700 -0.044 0.000 0.756 107 E HN 0.554 nan 8.360 nan 0.000 0.459 108 N N 0.743 119.403 118.700 -0.067 0.000 2.120 108 N HA -0.138 4.594 4.740 -0.013 0.000 0.188 108 N C 1.800 177.263 175.510 -0.078 0.000 1.024 108 N CA 0.814 53.819 53.050 -0.076 0.000 0.852 108 N CB -0.112 38.333 38.487 -0.070 0.000 1.003 108 N HN 0.191 nan 8.380 nan 0.000 0.424 109 I N 1.426 121.970 120.570 -0.043 0.000 2.226 109 I HA -0.163 3.999 4.170 -0.013 0.000 0.245 109 I C 2.311 178.384 176.117 -0.073 0.000 1.100 109 I CA 0.628 61.938 61.300 0.017 0.000 1.374 109 I CB -1.459 36.554 38.000 0.023 0.000 1.057 109 I HN 0.002 nan 8.210 nan 0.000 0.413 110 A N 0.497 123.240 122.820 -0.129 0.000 1.902 110 A HA -0.199 4.113 4.320 -0.013 0.000 0.217 110 A C 2.397 179.819 177.584 -0.270 0.000 1.181 110 A CA 1.576 53.501 52.037 -0.187 0.000 0.623 110 A CB -0.507 18.392 19.000 -0.170 0.000 0.818 110 A HN 0.339 nan 8.150 nan 0.000 0.443 111 M N -0.794 118.599 119.600 -0.345 0.000 2.132 111 M HA -0.057 4.416 4.480 -0.013 0.000 0.263 111 M C 2.106 178.262 176.300 -0.241 0.000 1.065 111 M CA 1.215 56.149 55.300 -0.609 0.000 1.122 111 M CB -0.448 31.822 32.600 -0.550 0.000 1.365 111 M HN 0.364 nan 8.290 nan 0.000 0.411 112 L N -0.106 121.067 121.223 -0.082 0.000 2.083 112 L HA -0.220 4.112 4.340 -0.013 0.000 0.209 112 L C 2.405 179.479 176.870 0.340 0.000 1.083 112 L CA 1.309 56.195 54.840 0.077 0.000 0.752 112 L CB -0.507 41.527 42.059 -0.041 0.000 0.899 112 L HN 0.273 nan 8.230 nan 0.000 0.433 113 K N 0.037 120.492 120.400 0.092 0.000 2.097 113 K HA -0.154 4.159 4.320 -0.013 0.000 0.205 113 K C 2.116 178.729 176.600 0.022 0.000 1.050 113 K CA 1.145 57.392 56.287 -0.066 0.000 0.938 113 K CB 0.006 32.292 32.500 -0.357 0.000 0.718 113 K HN 0.260 nan 8.250 nan 0.000 0.442 114 K N 0.637 121.036 120.400 -0.001 0.000 2.097 114 K HA -0.062 4.250 4.320 -0.013 0.000 0.205 114 K C 2.062 178.769 176.600 0.179 0.000 1.050 114 K CA 1.061 57.393 56.287 0.075 0.000 0.938 114 K CB -0.061 32.476 32.500 0.061 0.000 0.718 114 K HN 0.113 nan 8.250 nan 0.000 0.442 115 I N 0.924 121.637 120.570 0.239 0.000 2.252 115 I HA -0.269 3.893 4.170 -0.013 0.000 0.245 115 I C 2.673 178.927 176.117 0.228 0.000 1.102 115 I CA 1.030 62.470 61.300 0.233 0.000 1.385 115 I CB -0.144 38.031 38.000 0.292 0.000 1.064 115 I HN 0.149 nan 8.210 nan 0.000 0.414 116 Q N 1.487 121.444 119.800 0.263 0.000 2.084 116 Q HA -0.234 4.098 4.340 -0.013 0.000 0.202 116 Q C 1.903 177.930 176.000 0.046 0.000 0.978 116 Q CA 1.829 57.681 55.803 0.082 0.000 0.844 116 Q CB -0.126 28.727 28.738 0.192 0.000 0.898 116 Q HN 0.479 nan 8.270 nan 0.000 0.426 117 E N 0.171 120.409 120.200 0.063 0.000 2.208 117 E HA -0.042 4.300 4.350 -0.013 0.000 0.193 117 E C 0.749 177.372 176.600 0.039 0.000 0.988 117 E CA 0.544 56.964 56.400 0.033 0.000 0.828 117 E CB -0.044 29.668 29.700 0.021 0.000 0.763 117 E HN 0.416 nan 8.360 nan 0.000 0.478 118 S N 0.784 116.523 115.700 0.065 0.000 2.617 118 S HA 0.021 4.483 4.470 -0.013 0.000 0.259 118 S C 0.557 175.194 174.600 0.062 0.000 1.301 118 S CA -0.588 57.650 58.200 0.064 0.000 0.984 118 S CB 0.809 64.054 63.200 0.074 0.000 0.954 118 S HN -0.106 nan 8.310 nan 0.000 0.572 119 D N -0.231 120.205 120.400 0.061 0.000 2.328 119 D HA 0.171 4.803 4.640 -0.013 0.000 0.226 119 D C -0.073 176.275 176.300 0.079 0.000 1.066 119 D CA -0.039 53.986 54.000 0.043 0.000 0.861 119 D CB -0.531 40.283 40.800 0.023 0.000 0.912 119 D HN 0.490 nan 8.370 nan 0.000 0.521 120 F N 2.496 122.414 119.950 -0.053 0.000 2.612 120 F HA -0.076 4.444 4.527 -0.013 0.000 0.389 120 F C 1.446 177.212 175.800 -0.058 0.000 1.055 120 F CA -0.271 57.694 58.000 -0.057 0.000 1.232 120 F CB 0.619 39.574 39.000 -0.075 0.000 1.044 120 F HN -0.184 nan 8.300 nan 0.000 0.560 121 S N 3.152 118.530 115.700 -0.537 0.000 2.578 121 S HA 0.396 4.859 4.470 -0.013 0.000 0.231 121 S C 0.843 174.985 174.600 -0.763 0.000 0.994 121 S CA -0.054 57.838 58.200 -0.514 0.000 0.956 121 S CB -0.341 62.696 63.200 -0.273 0.000 0.870 121 S HN 0.787 nan 8.310 nan 0.000 0.494 122 G N 1.430 109.259 108.800 -1.618 0.000 2.509 122 G HA2 0.651 4.603 3.960 -0.013 0.000 0.269 122 G HA3 0.651 4.603 3.960 -0.013 0.000 0.269 122 G C -0.452 174.023 174.900 -0.708 0.000 1.416 122 G CA -1.018 43.404 45.100 -1.129 0.000 1.052 122 G HN 0.410 nan 8.290 nan 0.000 0.542 123 I N -0.139 120.277 120.570 -0.257 0.000 2.412 123 I HA 0.321 4.483 4.170 -0.013 0.000 0.296 123 I C -0.175 176.150 176.117 0.347 0.000 0.987 123 I CA -0.388 60.875 61.300 -0.062 0.000 1.180 123 I CB 2.248 39.945 38.000 -0.504 0.000 1.340 123 I HN 0.207 nan 8.210 nan 0.000 0.455 124 T N 4.586 119.387 114.554 0.411 0.000 2.859 124 T HA 0.306 4.649 4.350 -0.013 0.000 0.281 124 T C -0.548 174.336 174.700 0.307 0.000 1.005 124 T CA -0.577 61.781 62.100 0.431 0.000 1.025 124 T CB 1.499 70.587 68.868 0.366 0.000 0.977 124 T HN 0.545 nan 8.240 nan 0.000 0.458 125 E N 2.458 122.848 120.200 0.317 0.000 2.185 125 E HA 0.421 4.764 4.350 -0.013 0.000 0.261 125 E C -1.338 175.322 176.600 0.100 0.000 0.879 125 E CA -0.835 55.697 56.400 0.220 0.000 0.756 125 E CB 0.862 30.786 29.700 0.374 0.000 1.152 125 E HN 0.321 nan 8.360 nan 0.000 0.416 126 L N 5.452 126.664 121.223 -0.019 0.000 2.261 126 L HA 0.351 4.683 4.340 -0.013 0.000 0.289 126 L C -0.718 176.138 176.870 -0.022 0.000 1.059 126 L CA -0.313 54.496 54.840 -0.051 0.000 0.816 126 L CB 0.714 42.683 42.059 -0.150 0.000 1.191 126 L HN 0.430 nan 8.230 nan 0.000 0.431 127 N N 5.487 124.188 118.700 0.001 0.000 2.402 127 N HA 0.159 4.891 4.740 -0.013 0.000 0.252 127 N C -0.214 175.284 175.510 -0.019 0.000 1.118 127 N CA -0.003 53.048 53.050 0.002 0.000 0.945 127 N CB 0.322 38.816 38.487 0.012 0.000 1.147 127 N HN 0.763 nan 8.380 nan 0.000 0.495 128 L N 2.020 123.227 121.223 -0.027 0.000 2.928 128 L HA 0.204 4.536 4.340 -0.013 0.000 0.246 128 L C 0.567 177.390 176.870 -0.078 0.000 1.239 128 L CA -0.097 54.718 54.840 -0.040 0.000 1.035 128 L CB -0.131 41.914 42.059 -0.022 0.000 1.360 128 L HN 0.514 nan 8.230 nan 0.000 0.529 129 S N -2.793 112.861 115.700 -0.077 0.000 3.082 129 S HA 0.047 4.509 4.470 -0.013 0.000 0.253 129 S C 0.149 174.700 174.600 -0.081 0.000 0.961 129 S CA -0.562 57.561 58.200 -0.128 0.000 1.129 129 S CB -0.427 62.684 63.200 -0.148 0.000 1.083 129 S HN 0.290 nan 8.310 nan 0.000 0.605 130 C N 5.520 124.795 119.300 -0.042 0.000 2.638 130 C HA 0.406 4.858 4.460 -0.013 0.000 0.410 130 C C -1.210 173.774 174.990 -0.010 0.000 1.404 130 C CA -0.958 58.052 59.018 -0.014 0.000 1.651 130 C CB 0.333 28.071 27.740 -0.002 0.000 2.495 130 C HN 0.498 nan 8.230 nan 0.000 0.606 131 P HA 0.155 nan 4.420 nan 0.000 0.266 131 P C 0.030 177.356 177.300 0.045 0.000 1.381 131 P CA 0.517 63.636 63.100 0.032 0.000 0.940 131 P CB 0.085 31.816 31.700 0.052 0.000 1.435 132 N N -0.415 118.307 118.700 0.037 0.000 2.200 132 N HA 0.101 4.833 4.740 -0.013 0.000 0.224 132 N C -0.172 175.357 175.510 0.031 0.000 1.179 132 N CA -0.002 53.073 53.050 0.042 0.000 0.877 132 N CB 1.337 39.853 38.487 0.048 0.000 1.072 132 N HN -0.013 nan 8.380 nan 0.000 0.519 133 V N 3.282 123.209 119.914 0.022 0.000 2.385 133 V HA 0.265 4.377 4.120 -0.013 0.000 0.269 133 V C -2.096 174.004 176.094 0.010 0.000 1.043 133 V CA -1.620 60.690 62.300 0.015 0.000 0.906 133 V CB 1.243 33.073 31.823 0.011 0.000 0.995 133 V HN -0.091 nan 8.190 nan 0.000 0.467 134 P HA 0.146 nan 4.420 nan 0.000 0.260 134 P C 0.981 178.277 177.300 -0.006 0.000 1.185 134 P CA 1.344 64.443 63.100 -0.002 0.000 0.763 134 P CB 0.406 32.105 31.700 -0.002 0.000 0.776 135 G N 2.235 111.027 108.800 -0.012 0.000 2.162 135 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.260 135 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.260 135 G C 0.109 175.005 174.900 -0.006 0.000 0.976 135 G CA -0.167 44.926 45.100 -0.012 0.000 0.655 135 G HN 0.503 nan 8.290 nan 0.000 0.533 136 K N 1.337 121.735 120.400 -0.002 0.000 2.540 136 K HA 0.348 4.660 4.320 -0.013 0.000 0.218 136 K C -2.120 174.482 176.600 0.003 0.000 1.017 136 K CA -1.478 54.809 56.287 -0.000 0.000 1.029 136 K CB 2.154 34.654 32.500 -0.000 0.000 1.348 136 K HN 0.326 nan 8.250 nan 0.000 0.508 137 P HA 0.050 nan 4.420 nan 0.000 0.271 137 P C -0.506 176.797 177.300 0.006 0.000 1.233 137 P CA -0.363 62.751 63.100 0.023 0.000 0.789 137 P CB 0.708 32.429 31.700 0.035 0.000 0.951 138 Q N 0.492 120.291 119.800 -0.002 0.000 2.244 138 Q HA 0.020 4.352 4.340 -0.013 0.000 0.278 138 Q C 1.070 177.018 176.000 -0.087 0.000 1.093 138 Q CA -0.025 55.713 55.803 -0.109 0.000 0.916 138 Q CB 0.082 28.616 28.738 -0.340 0.000 1.159 138 Q HN 0.324 nan 8.270 nan 0.000 0.384 139 L N 3.324 124.508 121.223 -0.066 0.000 2.079 139 L HA -0.155 4.177 4.340 -0.013 0.000 0.210 139 L C 1.587 178.449 176.870 -0.014 0.000 1.081 139 L CA 2.182 57.005 54.840 -0.029 0.000 0.752 139 L CB -0.477 41.571 42.059 -0.018 0.000 0.896 139 L HN 0.795 nan 8.230 nan 0.000 0.433 140 A N -2.240 120.553 122.820 -0.046 0.000 2.255 140 A HA -0.118 4.194 4.320 -0.013 0.000 0.206 140 A C 1.223 178.899 177.584 0.153 0.000 1.193 140 A CA 0.610 52.690 52.037 0.071 0.000 0.794 140 A CB -0.834 18.215 19.000 0.082 0.000 0.794 140 A HN 0.554 nan 8.150 nan 0.000 0.481 141 Y N -0.778 119.501 120.300 -0.034 0.000 2.458 141 Y HA 0.175 4.715 4.550 -0.016 0.000 0.256 141 Y C 0.385 175.983 175.900 -0.503 0.000 1.159 141 Y CA -0.934 57.036 58.100 -0.215 0.000 1.261 141 Y CB 0.419 38.803 38.460 -0.127 0.000 1.119 141 Y HN 0.288 nan 8.280 nan 0.000 0.524 142 D N -0.093 120.207 120.400 -0.166 0.000 2.477 142 D HA 0.098 4.730 4.640 -0.013 0.000 0.239 142 D C 0.546 176.804 176.300 -0.070 0.000 1.102 142 D CA -0.289 53.603 54.000 -0.180 0.000 0.901 142 D CB -0.004 40.768 40.800 -0.047 0.000 1.026 142 D HN -0.082 nan 8.370 nan 0.000 0.515 143 F N 1.608 121.596 119.950 0.063 0.000 2.126 143 F HA -0.107 4.422 4.527 0.004 0.000 0.299 143 F C 2.349 178.184 175.800 0.059 0.000 1.096 143 F CA 0.872 58.905 58.000 0.054 0.000 1.255 143 F CB -0.587 38.425 39.000 0.019 0.000 0.997 143 F HN 0.433 nan 8.300 nan 0.000 0.479 144 E N 0.350 120.676 120.200 0.210 0.000 2.051 144 E HA -0.189 4.153 4.350 -0.013 0.000 0.192 144 E C 2.373 179.041 176.600 0.113 0.000 0.991 144 E CA 1.135 57.620 56.400 0.142 0.000 0.799 144 E CB -0.223 29.535 29.700 0.098 0.000 0.748 144 E HN 0.276 nan 8.360 nan 0.000 0.449 145 A N 0.212 123.082 122.820 0.084 0.000 1.933 145 A HA -0.154 4.158 4.320 -0.013 0.000 0.218 145 A C 2.366 179.994 177.584 0.073 0.000 1.175 145 A CA 1.957 54.031 52.037 0.062 0.000 0.628 145 A CB -0.866 18.155 19.000 0.035 0.000 0.814 145 A HN 0.338 nan 8.150 nan 0.000 0.444 146 T N -0.617 114.001 114.554 0.107 0.000 2.737 146 T HA -0.147 4.196 4.350 -0.013 0.000 0.265 146 T C 1.888 176.663 174.700 0.125 0.000 1.038 146 T CA 1.558 63.727 62.100 0.114 0.000 1.144 146 T CB -0.214 68.763 68.868 0.181 0.000 0.866 146 T HN 0.725 nan 8.240 nan 0.000 0.434 147 E N 0.970 121.279 120.200 0.181 0.000 2.077 147 E HA -0.193 4.150 4.350 -0.013 0.000 0.193 147 E C 2.247 178.962 176.600 0.191 0.000 0.989 147 E CA 1.166 57.709 56.400 0.238 0.000 0.800 147 E CB -0.061 29.773 29.700 0.224 0.000 0.746 147 E HN 0.386 nan 8.360 nan 0.000 0.452 148 K N 0.255 120.731 120.400 0.127 0.000 2.057 148 K HA -0.195 4.117 4.320 -0.013 0.000 0.207 148 K C 2.297 178.929 176.600 0.053 0.000 1.049 148 K CA 1.294 57.638 56.287 0.094 0.000 0.931 148 K CB -0.187 32.356 32.500 0.072 0.000 0.714 148 K HN 0.174 nan 8.250 nan 0.000 0.440 149 L N 1.562 122.798 121.223 0.021 0.000 2.017 149 L HA -0.124 4.208 4.340 -0.013 0.000 0.208 149 L C 1.994 178.796 176.870 -0.114 0.000 1.073 149 L CA 1.527 56.347 54.840 -0.033 0.000 0.745 149 L CB -0.399 41.634 42.059 -0.042 0.000 0.894 149 L HN 0.223 nan 8.230 nan 0.000 0.432 150 L N -0.695 120.431 121.223 -0.162 0.000 2.083 150 L HA -0.225 4.107 4.340 -0.013 0.000 0.209 150 L C 2.596 179.222 176.870 -0.407 0.000 1.083 150 L CA 1.356 55.951 54.840 -0.409 0.000 0.752 150 L CB -0.632 41.054 42.059 -0.622 0.000 0.899 150 L HN 0.290 nan 8.230 nan 0.000 0.433 151 K N 0.000 120.349 120.400 -0.084 0.000 2.057 151 K HA -0.244 4.068 4.320 -0.013 0.000 0.207 151 K C 2.038 178.684 176.600 0.077 0.000 1.049 151 K CA 1.631 58.019 56.287 0.170 0.000 0.931 151 K CB -0.081 32.577 32.500 0.264 0.000 0.714 151 K HN 0.333 nan 8.250 nan 0.000 0.440 152 E N 0.850 121.060 120.200 0.016 0.000 2.072 152 E HA -0.141 4.202 4.350 -0.013 0.000 0.190 152 E C 1.914 178.470 176.600 -0.074 0.000 0.982 152 E CA 0.759 57.184 56.400 0.042 0.000 0.803 152 E CB 0.184 29.928 29.700 0.072 0.000 0.755 152 E HN -0.014 nan 8.360 nan 0.000 0.453 153 V N 0.548 120.283 119.914 -0.298 0.000 2.287 153 V HA -0.244 3.869 4.120 -0.013 0.000 0.248 153 V C 1.811 177.293 176.094 -1.020 0.000 1.053 153 V CA 1.743 63.582 62.300 -0.768 0.000 1.027 153 V CB -0.565 30.746 31.823 -0.854 0.000 0.646 153 V HN 0.318 nan 8.190 nan 0.000 0.447 154 F N 0.886 120.597 119.950 -0.399 0.000 2.802 154 F HA -0.014 4.504 4.527 -0.014 0.000 0.300 154 F C 2.307 178.030 175.800 -0.129 0.000 1.168 154 F CA 1.072 58.928 58.000 -0.239 0.000 1.433 154 F CB -1.017 37.917 39.000 -0.110 0.000 1.115 154 F HN 0.288 nan 8.300 nan 0.000 0.582 155 T N -3.179 111.366 114.554 -0.016 0.000 3.088 155 T HA -0.075 4.268 4.350 -0.013 0.000 0.259 155 T C 1.220 176.022 174.700 0.170 0.000 1.122 155 T CA 0.966 63.136 62.100 0.118 0.000 1.095 155 T CB -0.568 68.405 68.868 0.175 0.000 0.930 155 T HN 0.385 nan 8.240 nan 0.000 0.508 156 F N -1.896 118.100 119.950 0.077 0.000 2.839 156 F HA 0.545 5.063 4.527 -0.014 0.000 0.355 156 F C -0.035 175.805 175.800 0.066 0.000 0.904 156 F CA -1.878 56.157 58.000 0.059 0.000 1.098 156 F CB 0.124 39.149 39.000 0.042 0.000 0.982 156 F HN 0.006 nan 8.300 nan 0.000 0.600 157 F N 3.889 123.405 119.950 -0.723 0.000 2.438 157 F HA 0.388 4.908 4.527 -0.011 0.000 0.360 157 F C 1.399 177.108 175.800 -0.151 0.000 1.118 157 F CA 0.277 58.035 58.000 -0.403 0.000 1.164 157 F CB 1.174 39.743 39.000 -0.717 0.000 1.131 157 F HN 0.235 nan 8.300 nan 0.000 0.527 158 T N 1.112 115.441 114.554 -0.375 0.000 3.054 158 T HA 0.274 4.616 4.350 -0.013 0.000 0.255 158 T C 0.601 175.135 174.700 -0.277 0.000 1.035 158 T CA -0.288 61.695 62.100 -0.195 0.000 0.941 158 T CB -0.114 68.683 68.868 -0.119 0.000 1.026 158 T HN 0.365 nan 8.240 nan 0.000 0.533 159 K N 1.960 121.970 120.400 -0.649 0.000 2.098 159 K HA 0.438 4.750 4.320 -0.013 0.000 0.244 159 K C -2.824 173.743 176.600 -0.054 0.000 1.014 159 K CA -2.318 53.722 56.287 -0.411 0.000 0.917 159 K CB 0.113 32.287 32.500 -0.542 0.000 1.072 159 K HN 0.000 nan 8.250 nan 0.000 0.477 160 P HA -0.032 nan 4.420 nan 0.000 0.263 160 P C -1.269 176.193 177.300 0.270 0.000 1.195 160 P CA 0.152 63.321 63.100 0.116 0.000 0.762 160 P CB 0.345 32.057 31.700 0.021 0.000 0.799 161 L N 4.007 125.370 121.223 0.232 0.000 2.436 161 L HA 0.805 5.137 4.340 -0.013 0.000 0.268 161 L C -0.173 176.611 176.870 -0.144 0.000 0.974 161 L CA -0.173 54.735 54.840 0.113 0.000 0.826 161 L CB 1.963 44.066 42.059 0.073 0.000 1.291 161 L HN 0.481 nan 8.230 nan 0.000 0.406 162 G N 2.789 111.306 108.800 -0.472 0.000 2.600 162 G HA2 0.681 4.633 3.960 -0.013 0.000 0.303 162 G HA3 0.681 4.633 3.960 -0.013 0.000 0.303 162 G C -1.474 173.102 174.900 -0.540 0.000 1.253 162 G CA -0.355 44.035 45.100 -1.182 0.000 0.974 162 G HN 0.936 nan 8.290 nan 0.000 0.483 163 V N -1.686 118.008 119.914 -0.368 0.000 2.588 163 V HA 0.771 4.883 4.120 -0.013 0.000 0.304 163 V C -0.579 175.508 176.094 -0.012 0.000 1.042 163 V CA -1.508 60.715 62.300 -0.128 0.000 0.877 163 V CB 1.588 33.365 31.823 -0.078 0.000 0.996 163 V HN 0.638 nan 8.190 nan 0.000 0.425 164 K N 4.598 125.018 120.400 0.033 0.000 2.262 164 K HA 0.650 4.962 4.320 -0.013 0.000 0.282 164 K C -0.939 175.683 176.600 0.038 0.000 1.066 164 K CA -0.235 56.097 56.287 0.074 0.000 0.901 164 K CB 0.445 32.990 32.500 0.074 0.000 1.089 164 K HN 0.865 nan 8.250 nan 0.000 0.476 165 L N 6.817 128.075 121.223 0.058 0.000 2.334 165 L HA 0.622 4.954 4.340 -0.013 0.000 0.272 165 L C -1.928 174.917 176.870 -0.043 0.000 1.020 165 L CA -2.370 52.495 54.840 0.043 0.000 0.812 165 L CB 1.803 43.964 42.059 0.169 0.000 1.264 165 L HN 0.640 nan 8.230 nan 0.000 0.439 166 P HA 0.271 nan 4.420 nan 0.000 0.278 166 P C -2.795 174.275 177.300 -0.385 0.000 1.266 166 P CA -2.005 60.896 63.100 -0.333 0.000 0.807 166 P CB 0.351 31.619 31.700 -0.720 0.000 1.094 167 P HA 0.199 nan 4.420 nan 0.000 0.279 167 P C -1.125 175.833 177.300 -0.570 0.000 1.239 167 P CA 0.226 63.150 63.100 -0.295 0.000 0.789 167 P CB 0.312 31.904 31.700 -0.179 0.000 0.933 168 Y N 0.939 121.018 120.300 -0.369 0.000 2.487 168 Y HA 0.416 4.955 4.550 -0.018 0.000 0.337 168 Y C 0.800 176.226 175.900 -0.789 0.000 1.076 168 Y CA -0.425 57.402 58.100 -0.454 0.000 1.115 168 Y CB 1.296 39.280 38.460 -0.793 0.000 1.235 168 Y HN 0.228 nan 8.280 nan 0.000 0.468 169 F N -0.685 119.332 119.950 0.112 0.000 2.825 169 F HA 0.228 4.746 4.527 -0.015 0.000 0.322 169 F C -0.180 175.641 175.800 0.035 0.000 1.127 169 F CA -0.429 57.634 58.000 0.105 0.000 1.164 169 F CB 0.860 39.907 39.000 0.078 0.000 1.101 169 F HN 0.345 nan 8.300 nan 0.000 0.529 170 D N 0.866 121.287 120.400 0.035 0.000 2.863 170 D HA 0.293 4.925 4.640 -0.013 0.000 0.245 170 D C 0.922 177.187 176.300 -0.057 0.000 1.211 170 D CA -0.202 53.735 54.000 -0.105 0.000 0.888 170 D CB 1.975 42.484 40.800 -0.485 0.000 1.483 170 D HN 0.052 nan 8.370 nan 0.000 0.533 171 L N 2.577 123.851 121.223 0.084 0.000 2.127 171 L HA -0.145 4.187 4.340 -0.013 0.000 0.211 171 L C 2.322 179.240 176.870 0.081 0.000 1.089 171 L CA 0.797 55.748 54.840 0.185 0.000 0.757 171 L CB -0.209 41.910 42.059 0.101 0.000 0.899 171 L HN 0.361 nan 8.230 nan 0.000 0.434 172 V N -0.717 119.186 119.914 -0.018 0.000 2.515 172 V HA -0.286 3.826 4.120 -0.013 0.000 0.250 172 V C 2.258 178.357 176.094 0.007 0.000 1.058 172 V CA 1.660 63.955 62.300 -0.009 0.000 1.064 172 V CB -0.814 31.007 31.823 -0.003 0.000 0.675 172 V HN 0.515 nan 8.190 nan 0.000 0.461 173 H N -1.543 117.442 119.070 -0.143 0.000 2.389 173 H HA -0.124 4.424 4.556 -0.013 0.000 0.299 173 H C 2.258 177.261 175.328 -0.541 0.000 1.081 173 H CA 1.541 57.396 56.048 -0.322 0.000 1.345 173 H CB -0.074 29.596 29.762 -0.155 0.000 1.393 173 H HN 0.387 nan 8.280 nan 0.000 0.520 174 F N 1.288 121.108 119.950 -0.216 0.000 2.171 174 F HA -0.179 4.344 4.527 -0.007 0.000 0.300 174 F C 2.115 177.767 175.800 -0.248 0.000 1.090 174 F CA 1.005 58.766 58.000 -0.398 0.000 1.293 174 F CB -0.230 38.502 39.000 -0.445 0.000 1.013 174 F HN 0.133 nan 8.300 nan 0.000 0.486 175 D N 0.292 120.691 120.400 -0.001 0.000 2.097 175 D HA -0.151 4.482 4.640 -0.013 0.000 0.195 175 D C 2.522 178.765 176.300 -0.095 0.000 0.989 175 D CA 1.326 55.308 54.000 -0.030 0.000 0.827 175 D CB -0.461 40.322 40.800 -0.027 0.000 0.966 175 D HN 0.235 nan 8.370 nan 0.000 0.456 176 I N 0.573 121.015 120.570 -0.213 0.000 2.142 176 I HA -0.254 3.908 4.170 -0.013 0.000 0.240 176 I C 2.457 178.375 176.117 -0.332 0.000 1.078 176 I CA 0.785 61.879 61.300 -0.344 0.000 1.343 176 I CB -0.181 37.421 38.000 -0.663 0.000 1.046 176 I HN -0.027 nan 8.210 nan 0.000 0.405 177 M N 0.462 119.831 119.600 -0.384 0.000 2.108 177 M HA -0.179 4.293 4.480 -0.013 0.000 0.261 177 M C 2.594 178.951 176.300 0.096 0.000 1.066 177 M CA 2.037 57.262 55.300 -0.125 0.000 1.107 177 M CB -1.385 31.198 32.600 -0.028 0.000 1.356 177 M HN 0.322 nan 8.290 nan 0.000 0.406 178 A N -0.388 122.545 122.820 0.188 0.000 1.902 178 A HA -0.212 4.100 4.320 -0.013 0.000 0.217 178 A C 2.138 179.755 177.584 0.056 0.000 1.181 178 A CA 1.988 54.147 52.037 0.203 0.000 0.623 178 A CB -0.790 18.334 19.000 0.206 0.000 0.818 178 A HN 0.608 nan 8.150 nan 0.000 0.443 179 E N -0.189 120.007 120.200 -0.006 0.000 2.077 179 E HA -0.171 4.171 4.350 -0.013 0.000 0.193 179 E C 1.870 178.427 176.600 -0.071 0.000 0.989 179 E CA 1.269 57.640 56.400 -0.049 0.000 0.800 179 E CB -0.215 29.445 29.700 -0.065 0.000 0.746 179 E HN 0.678 nan 8.360 nan 0.000 0.452 180 I N 0.757 121.303 120.570 -0.040 0.000 2.163 180 I HA -0.289 3.873 4.170 -0.013 0.000 0.240 180 I C 2.417 178.548 176.117 0.023 0.000 1.081 180 I CA 0.925 62.224 61.300 -0.002 0.000 1.353 180 I CB -0.215 37.838 38.000 0.089 0.000 1.054 180 I HN 0.203 nan 8.210 nan 0.000 0.407 181 L N 0.376 121.657 121.223 0.096 0.000 2.083 181 L HA -0.194 4.139 4.340 -0.013 0.000 0.209 181 L C 2.071 178.959 176.870 0.030 0.000 1.083 181 L CA 1.077 56.011 54.840 0.157 0.000 0.752 181 L CB -0.812 41.299 42.059 0.087 0.000 0.899 181 L HN 0.308 nan 8.230 nan 0.000 0.433 182 N N 0.544 119.215 118.700 -0.048 0.000 2.519 182 N HA -0.188 4.544 4.740 -0.013 0.000 0.186 182 N C 1.743 177.132 175.510 -0.203 0.000 1.062 182 N CA 0.914 53.909 53.050 -0.093 0.000 0.910 182 N CB -0.126 38.320 38.487 -0.069 0.000 0.958 182 N HN 0.613 nan 8.380 nan 0.000 0.445 183 Q N -0.878 118.690 119.800 -0.386 0.000 2.403 183 Q HA 0.043 4.375 4.340 -0.013 0.000 0.203 183 Q C -0.496 175.082 176.000 -0.704 0.000 0.932 183 Q CA 0.377 55.839 55.803 -0.568 0.000 0.945 183 Q CB 0.069 28.369 28.738 -0.730 0.000 1.045 183 Q HN 0.066 nan 8.270 nan 0.000 0.511 184 F N 1.805 121.597 119.950 -0.263 0.000 2.538 184 F HA 0.425 4.943 4.527 -0.015 0.000 0.325 184 F C -2.101 173.371 175.800 -0.547 0.000 1.066 184 F CA -3.198 54.472 58.000 -0.549 0.000 0.946 184 F CB 1.266 39.806 39.000 -0.766 0.000 1.199 184 F HN -0.147 nan 8.300 nan 0.000 0.473 185 P HA 0.159 nan 4.420 nan 0.000 0.220 185 P C -0.431 176.756 177.300 -0.189 0.000 1.778 185 P CA 0.320 63.259 63.100 -0.269 0.000 0.912 185 P CB -0.074 31.520 31.700 -0.176 0.000 1.861 186 L N 0.220 121.352 121.223 -0.151 0.000 2.439 186 L HA 0.102 4.434 4.340 -0.013 0.000 0.269 186 L C 1.938 178.834 176.870 0.043 0.000 1.179 186 L CA 0.218 55.089 54.840 0.051 0.000 0.828 186 L CB 0.323 42.418 42.059 0.061 0.000 1.106 186 L HN 0.013 nan 8.230 nan 0.000 0.467 187 T N 0.661 115.253 114.554 0.064 0.000 2.976 187 T HA 0.048 4.390 4.350 -0.013 0.000 0.257 187 T C -0.584 174.207 174.700 0.153 0.000 1.051 187 T CA 0.935 63.074 62.100 0.065 0.000 1.141 187 T CB 0.052 68.985 68.868 0.108 0.000 0.881 187 T HN 0.607 nan 8.240 nan 0.000 0.461 188 Y N -2.018 118.331 120.300 0.082 0.000 2.750 188 Y HA 0.661 5.204 4.550 -0.013 0.000 0.335 188 Y C -2.005 173.978 175.900 0.138 0.000 1.252 188 Y CA -1.736 56.452 58.100 0.147 0.000 1.064 188 Y CB 0.863 39.526 38.460 0.337 0.000 1.321 188 Y HN -0.282 nan 8.280 nan 0.000 0.451 189 V N 2.513 122.652 119.914 0.374 0.000 2.656 189 V HA 0.449 4.561 4.120 -0.013 0.000 0.307 189 V C -1.178 175.141 176.094 0.374 0.000 1.051 189 V CA -0.767 61.637 62.300 0.173 0.000 0.893 189 V CB 1.797 33.569 31.823 -0.084 0.000 0.999 189 V HN 0.769 nan 8.190 nan 0.000 0.426 190 N N 2.739 121.628 118.700 0.315 0.000 2.479 190 N HA 0.398 5.130 4.740 -0.013 0.000 0.261 190 N C -1.039 174.584 175.510 0.187 0.000 0.979 190 N CA -0.097 53.122 53.050 0.282 0.000 0.930 190 N CB 1.722 40.408 38.487 0.333 0.000 1.172 190 N HN 0.595 nan 8.380 nan 0.000 0.499 191 S N 1.825 117.645 115.700 0.200 0.000 2.478 191 S HA 0.648 5.110 4.470 -0.013 0.000 0.312 191 S C -0.225 174.495 174.600 0.199 0.000 1.094 191 S CA -0.671 57.667 58.200 0.231 0.000 1.081 191 S CB 1.209 64.631 63.200 0.369 0.000 1.007 191 S HN 0.447 nan 8.310 nan 0.000 0.475 192 V N 1.163 121.176 119.914 0.165 0.000 3.102 192 V HA 0.690 4.802 4.120 -0.013 0.000 0.312 192 V C -0.183 175.965 176.094 0.090 0.000 1.135 192 V CA -1.121 61.257 62.300 0.130 0.000 1.022 192 V CB 1.830 33.726 31.823 0.121 0.000 1.056 192 V HN 0.692 nan 8.190 nan 0.000 0.436 193 N N 0.675 119.409 118.700 0.057 0.000 2.327 193 N HA 0.307 5.039 4.740 -0.013 0.000 0.257 193 N C 0.287 175.835 175.510 0.063 0.000 1.281 193 N CA -0.038 53.039 53.050 0.045 0.000 0.942 193 N CB 1.414 39.905 38.487 0.007 0.000 1.199 193 N HN 0.910 nan 8.380 nan 0.000 0.532 194 S N 0.330 116.070 115.700 0.065 0.000 2.573 194 S HA 0.139 4.601 4.470 -0.013 0.000 0.277 194 S C 0.622 175.282 174.600 0.101 0.000 1.346 194 S CA -0.303 57.947 58.200 0.082 0.000 1.034 194 S CB 0.171 63.413 63.200 0.070 0.000 0.879 194 S HN 0.340 nan 8.310 nan 0.000 0.528 195 I N 2.714 123.359 120.570 0.125 0.000 2.494 195 I HA 0.085 4.247 4.170 -0.013 0.000 0.289 195 I C 1.344 177.536 176.117 0.125 0.000 1.106 195 I CA -0.172 61.233 61.300 0.175 0.000 1.369 195 I CB -0.229 37.879 38.000 0.179 0.000 1.410 195 I HN 0.682 nan 8.210 nan 0.000 0.523 196 G N 5.238 114.133 108.800 0.158 0.000 2.491 196 G HA2 -0.030 3.922 3.960 -0.013 0.000 0.238 196 G HA3 -0.030 3.922 3.960 -0.013 0.000 0.238 196 G C 0.502 175.473 174.900 0.118 0.000 1.277 196 G CA -0.301 44.879 45.100 0.133 0.000 0.851 196 G HN 0.860 nan 8.290 nan 0.000 0.573 197 N N -0.357 118.421 118.700 0.131 0.000 2.705 197 N HA -0.151 4.582 4.740 -0.013 0.000 0.255 197 N C 0.793 176.383 175.510 0.134 0.000 1.008 197 N CA 1.121 54.295 53.050 0.208 0.000 0.742 197 N CB -0.888 37.752 38.487 0.256 0.000 0.906 197 N HN 0.908 nan 8.380 nan 0.000 0.541 198 G N -0.460 108.336 108.800 -0.006 0.000 2.522 198 G HA2 0.655 4.607 3.960 -0.013 0.000 0.304 198 G HA3 0.655 4.607 3.960 -0.013 0.000 0.304 198 G C -0.392 174.336 174.900 -0.285 0.000 1.210 198 G CA -0.456 44.560 45.100 -0.139 0.000 0.960 198 G HN 0.219 nan 8.290 nan 0.000 0.497 199 L N -0.647 120.373 121.223 -0.339 0.000 2.431 199 L HA 0.778 5.110 4.340 -0.013 0.000 0.266 199 L C -1.766 174.993 176.870 -0.186 0.000 0.978 199 L CA -0.991 53.610 54.840 -0.399 0.000 0.822 199 L CB 1.989 43.648 42.059 -0.667 0.000 1.310 199 L HN 0.447 nan 8.230 nan 0.000 0.409 200 F N 5.276 125.085 119.950 -0.234 0.000 2.540 200 F HA 0.765 5.284 4.527 -0.014 0.000 0.317 200 F C -1.005 174.722 175.800 -0.120 0.000 1.104 200 F CA -0.566 57.341 58.000 -0.155 0.000 0.913 200 F CB 1.399 40.326 39.000 -0.121 0.000 1.170 200 F HN 0.347 nan 8.300 nan 0.000 0.450 201 I N 4.316 124.422 120.570 -0.772 0.000 2.569 201 I HA 0.254 4.416 4.170 -0.013 0.000 0.296 201 I C -1.171 174.682 176.117 -0.440 0.000 1.028 201 I CA -0.931 60.109 61.300 -0.434 0.000 1.082 201 I CB 1.895 39.699 38.000 -0.326 0.000 1.264 201 I HN 0.443 nan 8.210 nan 0.000 0.429 202 D N 8.035 128.356 120.400 -0.133 0.000 2.428 202 D HA 0.202 4.834 4.640 -0.013 0.000 0.221 202 D C -1.604 174.654 176.300 -0.070 0.000 1.123 202 D CA -2.277 51.701 54.000 -0.037 0.000 0.869 202 D CB 1.572 42.397 40.800 0.041 0.000 1.032 202 D HN 0.220 nan 8.370 nan 0.000 0.506 203 P HA -0.157 nan 4.420 nan 0.000 0.220 203 P C 1.032 178.310 177.300 -0.038 0.000 1.148 203 P CA 0.821 63.877 63.100 -0.072 0.000 0.803 203 P CB 0.704 32.358 31.700 -0.077 0.000 0.782 204 E N 0.921 121.109 120.200 -0.020 0.000 2.072 204 E HA -0.040 4.302 4.350 -0.013 0.000 0.190 204 E C 2.072 178.668 176.600 -0.007 0.000 0.982 204 E CA 1.372 57.767 56.400 -0.009 0.000 0.803 204 E CB -1.063 28.637 29.700 0.002 0.000 0.755 204 E HN 0.122 nan 8.360 nan 0.000 0.453 205 A N 0.275 123.093 122.820 -0.003 0.000 2.208 205 A HA 0.027 4.340 4.320 -0.013 0.000 0.209 205 A C 0.199 177.778 177.584 -0.009 0.000 1.161 205 A CA 0.770 52.806 52.037 -0.001 0.000 0.782 205 A CB -0.422 18.583 19.000 0.008 0.000 0.816 205 A HN 0.360 nan 8.150 nan 0.000 0.477 206 E N 0.047 120.234 120.200 -0.021 0.000 2.360 206 E HA -0.184 4.158 4.350 -0.013 0.000 0.238 206 E C -0.009 176.576 176.600 -0.024 0.000 1.186 206 E CA 0.500 56.883 56.400 -0.029 0.000 0.719 206 E CB -2.169 27.518 29.700 -0.021 0.000 1.236 206 E HN 0.817 nan 8.360 nan 0.000 0.386 207 S N -1.764 113.922 115.700 -0.023 0.000 2.618 207 S HA 0.735 5.197 4.470 -0.013 0.000 0.277 207 S C 0.245 174.837 174.600 -0.013 0.000 1.138 207 S CA -0.571 57.623 58.200 -0.010 0.000 0.844 207 S CB 2.151 65.354 63.200 0.005 0.000 1.127 207 S HN 0.502 nan 8.310 nan 0.000 0.474 208 V N 0.154 120.068 119.914 0.001 0.000 3.385 208 V HA 0.609 4.721 4.120 -0.013 0.000 0.301 208 V C 1.332 177.454 176.094 0.046 0.000 1.082 208 V CA 0.238 62.544 62.300 0.009 0.000 1.085 208 V CB 0.682 32.514 31.823 0.015 0.000 1.152 208 V HN 1.559 nan 8.190 nan 0.000 0.465 209 V N -0.582 119.378 119.914 0.077 0.000 3.605 209 V HA 0.450 4.562 4.120 -0.013 0.000 0.284 209 V C 0.581 176.698 176.094 0.039 0.000 1.386 209 V CA 0.597 62.943 62.300 0.077 0.000 1.053 209 V CB -0.892 31.011 31.823 0.134 0.000 0.857 209 V HN 0.873 nan 8.190 nan 0.000 0.436 210 I N -2.742 117.850 120.570 0.036 0.000 2.646 210 I HA 0.581 4.744 4.170 -0.013 0.000 0.299 210 I C 0.940 177.085 176.117 0.046 0.000 1.036 210 I CA -0.907 60.412 61.300 0.032 0.000 1.074 210 I CB 2.309 40.321 38.000 0.020 0.000 1.258 210 I HN -0.072 nan 8.210 nan 0.000 0.430 211 K N 2.589 123.016 120.400 0.045 0.000 2.076 211 K HA 0.232 4.544 4.320 -0.013 0.000 0.204 211 K C -1.526 175.105 176.600 0.052 0.000 1.051 211 K CA 0.389 56.703 56.287 0.045 0.000 0.949 211 K CB -0.822 31.701 32.500 0.038 0.000 0.726 211 K HN 0.556 nan 8.250 nan 0.000 0.443 212 P HA 0.034 nan 4.420 nan 0.000 0.272 212 P C -1.140 176.206 177.300 0.076 0.000 1.230 212 P CA 0.238 63.371 63.100 0.055 0.000 0.788 212 P CB 0.518 32.249 31.700 0.052 0.000 0.949 213 K N 1.387 121.822 120.400 0.058 0.000 3.177 213 K HA -0.269 4.043 4.320 -0.013 0.000 0.266 213 K C -0.253 176.422 176.600 0.125 0.000 0.937 213 K CA 0.784 57.104 56.287 0.054 0.000 0.702 213 K CB -1.792 30.743 32.500 0.059 0.000 1.365 213 K HN 0.580 nan 8.250 nan 0.000 0.466 214 D N -1.627 118.841 120.400 0.113 0.000 2.811 214 D HA -0.237 4.396 4.640 -0.013 0.000 0.231 214 D C 0.940 177.401 176.300 0.268 0.000 1.157 214 D CA 1.863 55.962 54.000 0.166 0.000 0.716 214 D CB -1.281 39.606 40.800 0.146 0.000 1.077 214 D HN 0.881 nan 8.370 nan 0.000 0.428 215 G N -1.171 107.752 108.800 0.204 0.000 2.175 215 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.244 215 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.244 215 G C 0.159 175.119 174.900 0.100 0.000 0.982 215 G CA 0.033 45.208 45.100 0.126 0.000 0.641 215 G HN 0.325 nan 8.290 nan 0.000 0.527 216 F N 1.644 121.595 119.950 0.002 0.000 2.438 216 F HA 0.588 5.112 4.527 -0.005 0.000 0.356 216 F C 1.094 176.894 175.800 -0.001 0.000 1.099 216 F CA 0.476 58.475 58.000 -0.002 0.000 1.185 216 F CB 1.570 40.568 39.000 -0.004 0.000 1.115 216 F HN 0.345 nan 8.300 nan 0.000 0.526 217 G N 1.108 109.967 108.800 0.098 0.000 2.684 217 G HA2 0.523 4.475 3.960 -0.013 0.000 0.290 217 G HA3 0.523 4.475 3.960 -0.013 0.000 0.290 217 G C -0.813 174.107 174.900 0.034 0.000 1.425 217 G CA -0.708 44.430 45.100 0.063 0.000 0.822 217 G HN 0.828 nan 8.290 nan 0.000 0.482 218 G N -0.414 108.408 108.800 0.037 0.000 2.406 218 G HA2 0.459 4.412 3.960 -0.013 0.000 0.251 218 G HA3 0.459 4.412 3.960 -0.013 0.000 0.251 218 G C -0.114 174.787 174.900 0.003 0.000 1.271 218 G CA -0.254 44.867 45.100 0.036 0.000 0.859 218 G HN 0.428 nan 8.290 nan 0.000 0.540 219 I N 1.798 122.368 120.570 0.000 0.000 2.359 219 I HA 0.542 4.704 4.170 -0.013 0.000 0.294 219 I C 0.860 177.010 176.117 0.055 0.000 0.987 219 I CA -0.387 60.898 61.300 -0.026 0.000 1.225 219 I CB 0.841 38.770 38.000 -0.119 0.000 1.366 219 I HN 0.548 nan 8.210 nan 0.000 0.466 220 G N 2.418 111.271 108.800 0.087 0.000 2.730 220 G HA2 0.758 4.710 3.960 -0.013 0.000 0.289 220 G HA3 0.758 4.710 3.960 -0.013 0.000 0.289 220 G C -0.267 174.736 174.900 0.171 0.000 1.341 220 G CA -0.241 44.934 45.100 0.124 0.000 0.932 220 G HN 1.030 nan 8.290 nan 0.000 0.481 221 G N -1.081 107.802 108.800 0.138 0.000 2.545 221 G HA2 0.308 4.260 3.960 -0.013 0.000 0.216 221 G HA3 0.308 4.260 3.960 -0.013 0.000 0.216 221 G C 1.323 176.285 174.900 0.104 0.000 1.314 221 G CA 0.867 46.030 45.100 0.105 0.000 0.906 221 G HN 1.951 nan 8.290 nan 0.000 0.563 222 A N -1.397 121.432 122.820 0.016 0.000 1.986 222 A HA 0.027 4.339 4.320 -0.013 0.000 0.220 222 A C 2.090 179.706 177.584 0.054 0.000 1.171 222 A CA 2.781 54.814 52.037 -0.008 0.000 0.640 222 A CB -0.683 18.254 19.000 -0.105 0.000 0.811 222 A HN 1.119 nan 8.150 nan 0.000 0.451 223 Y N 0.164 120.491 120.300 0.045 0.000 2.193 223 Y HA -0.199 4.345 4.550 -0.010 0.000 0.285 223 Y C 2.127 178.073 175.900 0.078 0.000 1.166 223 Y CA 1.625 59.758 58.100 0.055 0.000 1.181 223 Y CB -0.425 38.064 38.460 0.049 0.000 0.976 223 Y HN 0.569 nan 8.280 nan 0.000 0.520 224 I N -2.576 118.153 120.570 0.265 0.000 3.956 224 I HA 0.153 4.315 4.170 -0.013 0.000 0.333 224 I C 1.919 178.139 176.117 0.172 0.000 1.302 224 I CA 0.323 61.748 61.300 0.209 0.000 1.122 224 I CB -0.122 37.995 38.000 0.195 0.000 1.013 224 I HN -0.059 nan 8.210 nan 0.000 0.405 225 K N 2.111 122.600 120.400 0.149 0.000 2.063 225 K HA -0.064 4.248 4.320 -0.013 0.000 0.208 225 K C -0.559 176.087 176.600 0.077 0.000 1.048 225 K CA 1.894 58.254 56.287 0.122 0.000 0.928 225 K CB -0.818 31.743 32.500 0.102 0.000 0.713 225 K HN 0.307 nan 8.250 nan 0.000 0.442 226 P HA -0.108 nan 4.420 nan 0.000 0.215 226 P C 0.878 178.225 177.300 0.078 0.000 1.153 226 P CA 1.451 64.591 63.100 0.068 0.000 0.853 226 P CB 0.045 31.798 31.700 0.090 0.000 0.788 227 T N -0.838 113.790 114.554 0.125 0.000 2.777 227 T HA -0.087 4.256 4.350 -0.013 0.000 0.266 227 T C 1.874 176.626 174.700 0.087 0.000 1.040 227 T CA 1.527 63.699 62.100 0.121 0.000 1.141 227 T CB -0.899 68.084 68.868 0.192 0.000 0.868 227 T HN 0.021 nan 8.240 nan 0.000 0.444 228 A N 1.409 124.296 122.820 0.112 0.000 1.877 228 A HA -0.010 4.302 4.320 -0.013 0.000 0.216 228 A C 2.300 179.920 177.584 0.060 0.000 1.186 228 A CA 1.282 53.407 52.037 0.148 0.000 0.620 228 A CB -0.934 18.213 19.000 0.245 0.000 0.822 228 A HN 0.466 nan 8.150 nan 0.000 0.443 229 L N -0.764 120.401 121.223 -0.096 0.000 2.042 229 L HA -0.221 4.112 4.340 -0.013 0.000 0.210 229 L C 3.110 179.920 176.870 -0.100 0.000 1.076 229 L CA 1.128 55.833 54.840 -0.225 0.000 0.749 229 L CB -0.623 41.296 42.059 -0.233 0.000 0.893 229 L HN 0.451 nan 8.230 nan 0.000 0.432 230 A N 0.019 122.811 122.820 -0.046 0.000 1.902 230 A HA -0.223 4.089 4.320 -0.013 0.000 0.217 230 A C 2.111 179.623 177.584 -0.119 0.000 1.181 230 A CA 1.901 53.899 52.037 -0.065 0.000 0.623 230 A CB -0.657 18.345 19.000 0.003 0.000 0.818 230 A HN 0.485 nan 8.150 nan 0.000 0.443 231 N N -0.066 118.658 118.700 0.041 0.000 2.142 231 N HA -0.116 4.616 4.740 -0.013 0.000 0.186 231 N C 1.768 177.378 175.510 0.166 0.000 1.023 231 N CA 1.591 54.742 53.050 0.170 0.000 0.852 231 N CB -0.187 38.534 38.487 0.389 0.000 0.998 231 N HN 0.289 nan 8.380 nan 0.000 0.424 232 V N 1.578 121.587 119.914 0.158 0.000 2.295 232 V HA -0.215 3.897 4.120 -0.013 0.000 0.246 232 V C 2.496 178.653 176.094 0.105 0.000 1.049 232 V CA 1.525 63.935 62.300 0.184 0.000 1.024 232 V CB -0.416 31.492 31.823 0.141 0.000 0.648 232 V HN 0.196 nan 8.190 nan 0.000 0.447 233 R N 0.877 121.362 120.500 -0.025 0.000 2.075 233 R HA -0.059 4.274 4.340 -0.013 0.000 0.232 233 R C 2.163 178.407 176.300 -0.093 0.000 1.126 233 R CA 1.866 57.942 56.100 -0.040 0.000 0.963 233 R CB -1.001 29.242 30.300 -0.095 0.000 0.858 233 R HN 0.447 nan 8.270 nan 0.000 0.435 234 A N -0.694 121.913 122.820 -0.355 0.000 1.933 234 A HA -0.102 4.210 4.320 -0.013 0.000 0.218 234 A C 1.969 179.278 177.584 -0.458 0.000 1.175 234 A CA 1.377 53.012 52.037 -0.669 0.000 0.628 234 A CB -0.667 17.279 19.000 -1.756 0.000 0.814 234 A HN 0.368 nan 8.150 nan 0.000 0.444 235 F N -2.286 117.584 119.950 -0.133 0.000 2.293 235 F HA 0.014 4.532 4.527 -0.016 0.000 0.297 235 F C 2.068 177.912 175.800 0.072 0.000 1.089 235 F CA 0.619 58.643 58.000 0.040 0.000 1.377 235 F CB -0.791 38.304 39.000 0.157 0.000 1.051 235 F HN 0.413 nan 8.300 nan 0.000 0.511 236 Y N 1.298 121.679 120.300 0.136 0.000 2.207 236 Y HA -0.255 4.287 4.550 -0.014 0.000 0.287 236 Y C 2.616 178.537 175.900 0.036 0.000 1.156 236 Y CA 2.019 60.166 58.100 0.079 0.000 1.182 236 Y CB -0.863 37.606 38.460 0.014 0.000 0.979 236 Y HN 0.097 nan 8.280 nan 0.000 0.521 237 T N -2.701 111.827 114.554 -0.042 0.000 3.129 237 T HA 0.148 4.490 4.350 -0.013 0.000 0.251 237 T C 1.539 176.180 174.700 -0.098 0.000 1.117 237 T CA 0.434 62.455 62.100 -0.132 0.000 1.034 237 T CB -0.061 68.765 68.868 -0.071 0.000 0.968 237 T HN 0.363 nan 8.240 nan 0.000 0.526 238 R N -0.471 120.008 120.500 -0.035 0.000 2.342 238 R HA 0.438 4.770 4.340 -0.013 0.000 0.204 238 R C 0.218 176.546 176.300 0.045 0.000 0.882 238 R CA -0.199 55.906 56.100 0.008 0.000 1.041 238 R CB 0.315 30.639 30.300 0.040 0.000 1.188 238 R HN 0.316 nan 8.270 nan 0.000 0.598 239 L N 3.241 124.516 121.223 0.086 0.000 2.417 239 L HA 0.163 4.495 4.340 -0.013 0.000 0.268 239 L C 0.298 177.166 176.870 -0.003 0.000 1.158 239 L CA -0.395 54.489 54.840 0.073 0.000 0.819 239 L CB 0.619 42.749 42.059 0.118 0.000 1.112 239 L HN 0.088 nan 8.230 nan 0.000 0.458 240 K N 2.665 123.060 120.400 -0.008 0.000 2.355 240 K HA 0.134 4.447 4.320 -0.013 0.000 0.270 240 K C -1.934 174.653 176.600 -0.021 0.000 1.003 240 K CA -1.235 55.034 56.287 -0.030 0.000 0.957 240 K CB 0.363 32.841 32.500 -0.036 0.000 0.939 240 K HN 0.293 nan 8.250 nan 0.000 0.482 241 P HA -0.189 nan 4.420 nan 0.000 0.220 241 P C 0.109 177.413 177.300 0.008 0.000 1.144 241 P CA 1.355 64.447 63.100 -0.013 0.000 0.800 241 P CB 0.185 31.872 31.700 -0.022 0.000 0.772 242 E N -0.089 120.106 120.200 -0.007 0.000 2.268 242 E HA -0.003 4.339 4.350 -0.013 0.000 0.195 242 E C 0.931 177.534 176.600 0.005 0.000 0.995 242 E CA 0.519 56.912 56.400 -0.011 0.000 0.836 242 E CB -0.549 29.134 29.700 -0.028 0.000 0.763 242 E HN 0.406 nan 8.360 nan 0.000 0.491 243 I N 2.028 122.616 120.570 0.030 0.000 2.306 243 I HA 0.115 4.277 4.170 -0.013 0.000 0.288 243 I C 0.308 176.504 176.117 0.133 0.000 1.036 243 I CA -0.461 60.880 61.300 0.068 0.000 1.221 243 I CB 0.826 38.861 38.000 0.058 0.000 1.385 243 I HN -0.038 nan 8.210 nan 0.000 0.472 244 Q N 5.338 125.239 119.800 0.167 0.000 2.308 244 Q HA 0.614 4.946 4.340 -0.013 0.000 0.207 244 Q C -0.662 175.576 176.000 0.397 0.000 1.035 244 Q CA -0.531 55.437 55.803 0.276 0.000 1.008 244 Q CB 1.905 30.788 28.738 0.242 0.000 1.168 244 Q HN 0.530 nan 8.270 nan 0.000 0.565 245 I N 0.761 121.581 120.570 0.417 0.000 2.608 245 I HA 0.400 4.562 4.170 -0.013 0.000 0.295 245 I C -0.792 175.449 176.117 0.206 0.000 1.049 245 I CA -0.621 60.884 61.300 0.340 0.000 1.063 245 I CB 1.796 39.973 38.000 0.294 0.000 1.248 245 I HN 0.378 nan 8.210 nan 0.000 0.424 246 I N 3.952 124.594 120.570 0.121 0.000 2.378 246 I HA 0.420 4.582 4.170 -0.013 0.000 0.291 246 I C 0.452 176.560 176.117 -0.014 0.000 0.992 246 I CA -0.442 60.786 61.300 -0.120 0.000 1.154 246 I CB 1.810 39.652 38.000 -0.263 0.000 1.315 246 I HN 0.641 nan 8.210 nan 0.000 0.448 247 G N 3.942 112.695 108.800 -0.078 0.000 2.322 247 G HA2 0.614 4.566 3.960 -0.013 0.000 0.309 247 G HA3 0.614 4.566 3.960 -0.013 0.000 0.309 247 G C -0.607 174.134 174.900 -0.266 0.000 1.121 247 G CA -0.108 44.966 45.100 -0.044 0.000 0.886 247 G HN 0.522 nan 8.290 nan 0.000 0.447 248 T N 0.009 114.496 114.554 -0.111 0.000 2.916 248 T HA 0.765 5.107 4.350 -0.013 0.000 0.298 248 T C -0.047 174.680 174.700 0.044 0.000 1.031 248 T CA 0.184 62.225 62.100 -0.097 0.000 0.993 248 T CB 1.916 70.778 68.868 -0.010 0.000 1.045 248 T HN 1.702 nan 8.240 nan 0.000 0.454 249 G N 0.444 109.273 108.800 0.048 0.000 3.160 249 G HA2 0.446 4.398 3.960 -0.013 0.000 0.573 249 G HA3 0.446 4.398 3.960 -0.013 0.000 0.573 249 G C 0.572 175.605 174.900 0.222 0.000 1.286 249 G CA 0.003 45.199 45.100 0.161 0.000 1.151 249 G HN 1.603 nan 8.290 nan 0.000 0.555 250 G N 0.324 109.215 108.800 0.153 0.000 2.179 250 G HA2 -0.213 3.740 3.960 -0.013 0.000 0.257 250 G HA3 -0.213 3.740 3.960 -0.013 0.000 0.257 250 G C 0.523 175.503 174.900 0.134 0.000 1.010 250 G CA 0.591 45.775 45.100 0.140 0.000 0.736 250 G HN 1.523 nan 8.290 nan 0.000 0.513 251 I N 0.313 120.947 120.570 0.108 0.000 2.337 251 I HA 0.336 4.498 4.170 -0.013 0.000 0.291 251 I C 1.137 177.282 176.117 0.045 0.000 1.046 251 I CA 0.217 61.577 61.300 0.100 0.000 1.324 251 I CB 1.305 39.346 38.000 0.070 0.000 1.409 251 I HN 0.350 nan 8.210 nan 0.000 0.494 252 E N 3.644 123.866 120.200 0.037 0.000 2.489 252 E HA 0.039 4.381 4.350 -0.013 0.000 0.208 252 E C 0.303 176.884 176.600 -0.033 0.000 0.814 252 E CA 0.173 56.562 56.400 -0.018 0.000 1.348 252 E CB 0.812 30.503 29.700 -0.014 0.000 1.334 252 E HN 0.702 nan 8.360 nan 0.000 0.672 253 T N -3.439 111.123 114.554 0.013 0.000 2.940 253 T HA 0.519 4.861 4.350 -0.013 0.000 0.288 253 T C 1.211 175.948 174.700 0.062 0.000 1.045 253 T CA -0.235 61.870 62.100 0.008 0.000 1.018 253 T CB 1.382 70.257 68.868 0.013 0.000 1.151 253 T HN -0.000 nan 8.240 nan 0.000 0.529 254 G N -0.559 108.272 108.800 0.050 0.000 2.432 254 G HA2 -0.191 3.761 3.960 -0.013 0.000 0.219 254 G HA3 -0.191 3.761 3.960 -0.013 0.000 0.219 254 G C 1.283 176.282 174.900 0.165 0.000 1.135 254 G CA 1.017 46.190 45.100 0.121 0.000 0.767 254 G HN 0.836 nan 8.290 nan 0.000 0.550 255 Q N 0.080 119.942 119.800 0.103 0.000 2.079 255 Q HA -0.120 4.212 4.340 -0.013 0.000 0.200 255 Q C 1.931 178.055 176.000 0.206 0.000 0.974 255 Q CA 1.505 57.384 55.803 0.127 0.000 0.840 255 Q CB -0.038 28.735 28.738 0.058 0.000 0.898 255 Q HN 0.376 nan 8.270 nan 0.000 0.430 256 D N 0.142 120.648 120.400 0.176 0.000 2.117 256 D HA -0.147 4.485 4.640 -0.013 0.000 0.197 256 D C 1.693 178.171 176.300 0.297 0.000 0.987 256 D CA 1.282 55.406 54.000 0.208 0.000 0.829 256 D CB -0.205 40.703 40.800 0.180 0.000 0.961 256 D HN 0.383 nan 8.370 nan 0.000 0.460 257 A N 0.755 123.763 122.820 0.313 0.000 1.877 257 A HA -0.176 4.136 4.320 -0.013 0.000 0.216 257 A C 2.101 179.887 177.584 0.337 0.000 1.186 257 A CA 0.985 53.233 52.037 0.351 0.000 0.620 257 A CB -1.050 18.256 19.000 0.510 0.000 0.822 257 A HN 0.214 nan 8.150 nan 0.000 0.443 258 F N 1.065 121.124 119.950 0.181 0.000 2.126 258 F HA -0.188 4.332 4.527 -0.013 0.000 0.299 258 F C 2.175 178.055 175.800 0.133 0.000 1.096 258 F CA 2.226 60.306 58.000 0.134 0.000 1.255 258 F CB -0.309 38.684 39.000 -0.011 0.000 0.997 258 F HN 0.392 nan 8.300 nan 0.000 0.479 259 E N -1.172 119.116 120.200 0.146 0.000 2.077 259 E HA -0.241 4.101 4.350 -0.013 0.000 0.193 259 E C 2.234 178.786 176.600 -0.081 0.000 0.989 259 E CA 1.321 57.713 56.400 -0.013 0.000 0.800 259 E CB -0.424 29.298 29.700 0.035 0.000 0.746 259 E HN 0.530 nan 8.360 nan 0.000 0.452 260 H N 0.456 119.517 119.070 -0.016 0.000 2.353 260 H HA -0.087 4.460 4.556 -0.014 0.000 0.300 260 H C 2.335 177.592 175.328 -0.120 0.000 1.090 260 H CA 1.152 57.172 56.048 -0.046 0.000 1.327 260 H CB -0.015 29.744 29.762 -0.005 0.000 1.383 260 H HN 0.151 nan 8.280 nan 0.000 0.508 261 L N 0.288 121.531 121.223 0.033 0.000 2.046 261 L HA -0.178 4.154 4.340 -0.013 0.000 0.208 261 L C 2.735 179.446 176.870 -0.266 0.000 1.077 261 L CA 0.611 55.411 54.840 -0.067 0.000 0.747 261 L CB -0.413 41.710 42.059 0.107 0.000 0.896 261 L HN 0.186 nan 8.230 nan 0.000 0.432 262 L N -1.023 120.047 121.223 -0.256 0.000 2.127 262 L HA -0.271 4.061 4.340 -0.013 0.000 0.211 262 L C 2.583 179.238 176.870 -0.359 0.000 1.089 262 L CA 1.041 55.694 54.840 -0.312 0.000 0.757 262 L CB -0.445 41.404 42.059 -0.350 0.000 0.899 262 L HN 0.449 nan 8.230 nan 0.000 0.434 263 C N -0.633 118.469 119.300 -0.329 0.000 2.446 263 C HA 0.098 4.550 4.460 -0.013 0.000 0.279 263 C C 1.832 176.460 174.990 -0.604 0.000 1.366 263 C CA 0.900 59.720 59.018 -0.329 0.000 1.763 263 C CB -0.640 26.969 27.740 -0.217 0.000 1.929 263 C HN 0.846 nan 8.230 nan 0.000 0.509 264 G N -1.111 107.206 108.800 -0.805 0.000 2.370 264 G HA2 0.162 4.114 3.960 -0.013 0.000 0.174 264 G HA3 0.162 4.114 3.960 -0.013 0.000 0.174 264 G C 0.079 174.711 174.900 -0.447 0.000 1.002 264 G CA 0.052 44.345 45.100 -1.344 0.000 0.730 264 G HN 0.730 nan 8.290 nan 0.000 0.497 265 A N 0.235 122.949 122.820 -0.177 0.000 2.445 265 A HA 0.683 4.995 4.320 -0.013 0.000 0.242 265 A C 1.303 178.948 177.584 0.102 0.000 1.075 265 A CA 1.547 53.602 52.037 0.029 0.000 0.777 265 A CB 0.551 19.577 19.000 0.044 0.000 1.013 265 A HN 0.466 nan 8.150 nan 0.000 0.493 266 T N 1.606 116.201 114.554 0.069 0.000 3.071 266 T HA 0.195 4.537 4.350 -0.013 0.000 0.239 266 T C 0.723 175.273 174.700 -0.249 0.000 0.997 266 T CA 0.443 62.534 62.100 -0.015 0.000 1.134 266 T CB -0.063 68.887 68.868 0.136 0.000 0.928 266 T HN 0.573 nan 8.240 nan 0.000 0.453 267 M N 1.376 120.698 119.600 -0.463 0.000 2.598 267 M HA 0.567 5.039 4.480 -0.013 0.000 0.317 267 M C -1.049 174.973 176.300 -0.463 0.000 1.201 267 M CA -0.789 54.126 55.300 -0.642 0.000 0.971 267 M CB 1.420 33.358 32.600 -1.105 0.000 1.657 267 M HN 0.069 nan 8.290 nan 0.000 0.470 268 L N 1.379 122.336 121.223 -0.444 0.000 2.410 268 L HA 0.496 4.828 4.340 -0.013 0.000 0.270 268 L C -0.542 176.216 176.870 -0.187 0.000 0.983 268 L CA -0.624 54.027 54.840 -0.316 0.000 0.822 268 L CB 2.229 44.094 42.059 -0.324 0.000 1.285 268 L HN 0.601 nan 8.230 nan 0.000 0.409 269 Q N 3.597 123.304 119.800 -0.153 0.000 2.342 269 Q HA 0.663 4.995 4.340 -0.013 0.000 0.267 269 Q C -1.152 174.852 176.000 0.008 0.000 1.038 269 Q CA -0.703 55.066 55.803 -0.056 0.000 0.832 269 Q CB 3.343 32.020 28.738 -0.102 0.000 1.323 269 Q HN 0.513 nan 8.270 nan 0.000 0.448 270 I N 1.169 121.786 120.570 0.077 0.000 2.389 270 I HA 0.353 4.515 4.170 -0.013 0.000 0.288 270 I C 0.540 176.683 176.117 0.043 0.000 0.999 270 I CA -0.343 60.981 61.300 0.040 0.000 1.129 270 I CB 1.645 39.629 38.000 -0.027 0.000 1.288 270 I HN 0.837 nan 8.210 nan 0.000 0.444 271 G N 2.940 111.769 108.800 0.048 0.000 2.534 271 G HA2 -0.005 3.947 3.960 -0.013 0.000 0.224 271 G HA3 -0.005 3.947 3.960 -0.013 0.000 0.224 271 G C 1.085 176.043 174.900 0.097 0.000 1.822 271 G CA 0.477 45.624 45.100 0.078 0.000 0.805 271 G HN 0.452 nan 8.290 nan 0.000 0.649 272 T N 2.172 116.789 114.554 0.105 0.000 2.653 272 T HA -0.189 4.153 4.350 -0.013 0.000 0.268 272 T C 2.670 177.428 174.700 0.097 0.000 1.035 272 T CA 2.241 64.415 62.100 0.124 0.000 1.154 272 T CB -0.548 68.381 68.868 0.101 0.000 0.862 272 T HN 0.414 nan 8.240 nan 0.000 0.441 273 A N 0.844 123.685 122.820 0.035 0.000 1.933 273 A HA -0.001 4.311 4.320 -0.013 0.000 0.218 273 A C 2.240 179.791 177.584 -0.055 0.000 1.175 273 A CA 1.378 53.404 52.037 -0.018 0.000 0.628 273 A CB -0.660 18.304 19.000 -0.059 0.000 0.814 273 A HN 0.439 nan 8.150 nan 0.000 0.444 274 L N -1.264 119.918 121.223 -0.069 0.000 2.109 274 L HA -0.099 4.233 4.340 -0.013 0.000 0.207 274 L C 2.268 179.125 176.870 -0.021 0.000 1.086 274 L CA 2.296 57.060 54.840 -0.127 0.000 0.760 274 L CB -0.775 41.207 42.059 -0.129 0.000 0.910 274 L HN 0.580 nan 8.230 nan 0.000 0.437 275 H N 0.359 119.400 119.070 -0.048 0.000 2.353 275 H HA -0.143 4.405 4.556 -0.013 0.000 0.300 275 H C 1.932 177.228 175.328 -0.054 0.000 1.090 275 H CA 2.008 58.015 56.048 -0.069 0.000 1.327 275 H CB 0.374 30.056 29.762 -0.134 0.000 1.383 275 H HN 0.414 nan 8.280 nan 0.000 0.508 276 K N -0.047 120.443 120.400 0.151 0.000 2.116 276 K HA -0.064 4.248 4.320 -0.013 0.000 0.203 276 K C 2.142 178.751 176.600 0.014 0.000 1.052 276 K CA 1.010 57.354 56.287 0.096 0.000 0.952 276 K CB 0.249 32.794 32.500 0.075 0.000 0.729 276 K HN 0.315 nan 8.250 nan 0.000 0.446 277 E N -0.108 120.071 120.200 -0.034 0.000 2.307 277 E HA 0.050 4.393 4.350 -0.013 0.000 0.195 277 E C 0.231 176.774 176.600 -0.094 0.000 0.975 277 E CA 0.381 56.736 56.400 -0.074 0.000 0.878 277 E CB 0.578 30.208 29.700 -0.117 0.000 0.845 277 E HN 0.304 nan 8.360 nan 0.000 0.488 278 G N 0.582 109.314 108.800 -0.113 0.000 2.756 278 G HA2 -0.183 3.769 3.960 -0.013 0.000 0.678 278 G HA3 -0.183 3.769 3.960 -0.013 0.000 0.678 278 G C -2.186 172.568 174.900 -0.242 0.000 1.349 278 G CA -0.399 44.618 45.100 -0.137 0.000 0.847 278 G HN 0.021 nan 8.290 nan 0.000 0.548 279 P HA 0.011 nan 4.420 nan 0.000 0.222 279 P C 1.992 179.261 177.300 -0.051 0.000 1.142 279 P CA 2.303 65.327 63.100 -0.127 0.000 0.788 279 P CB -0.020 31.608 31.700 -0.120 0.000 0.767 280 A N -0.594 122.165 122.820 -0.101 0.000 2.125 280 A HA -0.169 4.143 4.320 -0.013 0.000 0.219 280 A C 2.074 179.572 177.584 -0.143 0.000 1.156 280 A CA 0.855 52.846 52.037 -0.078 0.000 0.671 280 A CB -1.585 17.373 19.000 -0.070 0.000 0.794 280 A HN 0.238 nan 8.150 nan 0.000 0.459 281 I N -1.511 118.888 120.570 -0.285 0.000 2.335 281 I HA -0.262 3.901 4.170 -0.013 0.000 0.251 281 I C 1.974 177.823 176.117 -0.447 0.000 1.129 281 I CA 1.531 62.592 61.300 -0.398 0.000 1.402 281 I CB -0.136 37.540 38.000 -0.539 0.000 1.069 281 I HN 0.345 nan 8.210 nan 0.000 0.424 282 F N 1.141 120.978 119.950 -0.188 0.000 2.134 282 F HA -0.254 4.265 4.527 -0.014 0.000 0.299 282 F C 2.247 177.927 175.800 -0.200 0.000 1.097 282 F CA 1.949 59.812 58.000 -0.228 0.000 1.264 282 F CB -1.041 37.881 39.000 -0.130 0.000 1.001 282 F HN 0.203 nan 8.300 nan 0.000 0.479 283 D N -0.119 120.302 120.400 0.035 0.000 2.144 283 D HA -0.170 4.462 4.640 -0.013 0.000 0.200 283 D C 2.384 178.654 176.300 -0.050 0.000 0.978 283 D CA 1.083 55.087 54.000 0.006 0.000 0.833 283 D CB -0.085 40.721 40.800 0.010 0.000 0.961 283 D HN 0.119 nan 8.370 nan 0.000 0.470 284 R N 0.037 120.479 120.500 -0.097 0.000 2.062 284 R HA -0.059 4.274 4.340 -0.013 0.000 0.231 284 R C 2.498 178.716 176.300 -0.136 0.000 1.136 284 R CA 1.204 57.240 56.100 -0.106 0.000 0.948 284 R CB -0.525 29.703 30.300 -0.121 0.000 0.845 284 R HN 0.303 nan 8.270 nan 0.000 0.430 285 I N 0.582 121.007 120.570 -0.242 0.000 2.394 285 I HA -0.209 3.953 4.170 -0.013 0.000 0.251 285 I C 1.919 177.882 176.117 -0.258 0.000 1.136 285 I CA 0.992 62.105 61.300 -0.313 0.000 1.425 285 I CB 0.086 37.749 38.000 -0.562 0.000 1.079 285 I HN 0.306 nan 8.210 nan 0.000 0.425 286 I N 0.707 121.143 120.570 -0.223 0.000 2.179 286 I HA -0.320 3.842 4.170 -0.013 0.000 0.242 286 I C 2.367 178.530 176.117 0.075 0.000 1.088 286 I CA 1.460 62.780 61.300 0.034 0.000 1.357 286 I CB -0.306 37.750 38.000 0.093 0.000 1.051 286 I HN 0.131 nan 8.210 nan 0.000 0.409 287 K N 0.486 120.897 120.400 0.019 0.000 2.097 287 K HA -0.176 4.136 4.320 -0.013 0.000 0.205 287 K C 1.977 178.589 176.600 0.020 0.000 1.050 287 K CA 1.299 57.601 56.287 0.024 0.000 0.938 287 K CB -0.111 32.391 32.500 0.002 0.000 0.718 287 K HN 0.360 nan 8.250 nan 0.000 0.442 288 E N 0.704 120.904 120.200 0.001 0.000 2.077 288 E HA -0.196 4.147 4.350 -0.013 0.000 0.193 288 E C 1.952 178.571 176.600 0.031 0.000 0.989 288 E CA 0.830 57.229 56.400 -0.001 0.000 0.800 288 E CB -0.034 29.655 29.700 -0.018 0.000 0.746 288 E HN 0.092 nan 8.360 nan 0.000 0.452 289 L N 1.624 122.909 121.223 0.104 0.000 2.056 289 L HA -0.147 4.185 4.340 -0.013 0.000 0.207 289 L C 1.823 178.772 176.870 0.131 0.000 1.078 289 L CA 1.784 56.728 54.840 0.173 0.000 0.749 289 L CB -0.218 42.058 42.059 0.362 0.000 0.901 289 L HN 0.027 nan 8.230 nan 0.000 0.433 290 E N -0.731 119.548 120.200 0.131 0.000 2.153 290 E HA -0.272 4.071 4.350 -0.013 0.000 0.194 290 E C 1.952 178.580 176.600 0.047 0.000 0.988 290 E CA 1.115 57.581 56.400 0.110 0.000 0.811 290 E CB -0.035 29.728 29.700 0.104 0.000 0.746 290 E HN 0.495 nan 8.360 nan 0.000 0.466 291 E N 1.378 121.586 120.200 0.012 0.000 2.106 291 E HA -0.142 4.201 4.350 -0.013 0.000 0.192 291 E C 1.811 178.363 176.600 -0.080 0.000 0.984 291 E CA 0.927 57.310 56.400 -0.028 0.000 0.806 291 E CB -0.192 29.489 29.700 -0.033 0.000 0.750 291 E HN 0.251 nan 8.360 nan 0.000 0.458 292 I N -0.090 120.411 120.570 -0.116 0.000 2.226 292 I HA -0.283 3.879 4.170 -0.013 0.000 0.245 292 I C 2.493 178.446 176.117 -0.275 0.000 1.100 292 I CA 1.258 62.403 61.300 -0.257 0.000 1.374 292 I CB -0.253 37.513 38.000 -0.389 0.000 1.057 292 I HN 0.201 nan 8.210 nan 0.000 0.413 293 M N 0.078 119.605 119.600 -0.121 0.000 2.117 293 M HA -0.195 4.277 4.480 -0.013 0.000 0.262 293 M C 2.022 178.296 176.300 -0.044 0.000 1.065 293 M CA 1.607 56.914 55.300 0.013 0.000 1.114 293 M CB -0.532 32.208 32.600 0.233 0.000 1.361 293 M HN 0.252 nan 8.290 nan 0.000 0.408 294 N N 0.066 118.747 118.700 -0.032 0.000 2.120 294 N HA -0.153 4.579 4.740 -0.013 0.000 0.188 294 N C 1.725 177.174 175.510 -0.101 0.000 1.024 294 N CA 1.177 54.204 53.050 -0.038 0.000 0.852 294 N CB -0.376 38.100 38.487 -0.019 0.000 1.003 294 N HN 0.383 nan 8.380 nan 0.000 0.424 295 Q N 0.907 120.623 119.800 -0.141 0.000 2.170 295 Q HA -0.026 4.306 4.340 -0.013 0.000 0.203 295 Q C 1.390 177.253 176.000 -0.227 0.000 0.976 295 Q CA 1.090 56.796 55.803 -0.161 0.000 0.858 295 Q CB -0.138 28.501 28.738 -0.166 0.000 0.907 295 Q HN 0.436 nan 8.270 nan 0.000 0.433 296 K N -0.847 119.339 120.400 -0.357 0.000 2.426 296 K HA 0.127 4.439 4.320 -0.013 0.000 0.193 296 K C 0.726 176.975 176.600 -0.586 0.000 1.028 296 K CA 0.482 56.424 56.287 -0.576 0.000 1.047 296 K CB 0.429 32.332 32.500 -0.994 0.000 0.821 296 K HN 0.314 nan 8.250 nan 0.000 0.513 297 G N 1.237 109.851 108.800 -0.310 0.000 2.160 297 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.244 297 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.244 297 G C -0.599 174.328 174.900 0.046 0.000 1.022 297 G CA -0.166 44.862 45.100 -0.120 0.000 0.741 297 G HN 0.146 nan 8.290 nan 0.000 0.508 298 Y N -0.171 120.179 120.300 0.084 0.000 2.323 298 Y HA 0.554 5.096 4.550 -0.013 0.000 0.331 298 Y C 1.379 177.366 175.900 0.145 0.000 1.092 298 Y CA -1.107 57.087 58.100 0.157 0.000 1.150 298 Y CB 1.405 40.027 38.460 0.269 0.000 1.200 298 Y HN 0.242 nan 8.280 nan 0.000 0.472 299 Q N 1.141 121.123 119.800 0.302 0.000 2.246 299 Q HA 0.190 4.523 4.340 -0.013 0.000 0.222 299 Q C -0.305 175.795 176.000 0.167 0.000 0.851 299 Q CA 0.055 55.975 55.803 0.195 0.000 0.945 299 Q CB 0.850 29.669 28.738 0.134 0.000 1.122 299 Q HN 0.682 nan 8.270 nan 0.000 0.508 300 S N -1.721 114.084 115.700 0.176 0.000 2.556 300 S HA 0.411 4.873 4.470 -0.013 0.000 0.271 300 S C 0.445 175.062 174.600 0.028 0.000 1.135 300 S CA -0.737 57.517 58.200 0.091 0.000 0.858 300 S CB 0.790 64.008 63.200 0.030 0.000 1.114 300 S HN 0.139 nan 8.310 nan 0.000 0.468 301 I N 1.376 121.888 120.570 -0.097 0.000 2.454 301 I HA -0.109 4.054 4.170 -0.013 0.000 0.254 301 I C 2.715 178.439 176.117 -0.655 0.000 1.156 301 I CA 1.372 62.379 61.300 -0.489 0.000 1.433 301 I CB -0.589 37.209 38.000 -0.337 0.000 1.082 301 I HN 0.890 nan 8.210 nan 0.000 0.432 302 A N 0.307 122.939 122.820 -0.314 0.000 2.070 302 A HA -0.213 4.099 4.320 -0.013 0.000 0.220 302 A C 1.769 179.220 177.584 -0.222 0.000 1.159 302 A CA 1.606 53.505 52.037 -0.230 0.000 0.656 302 A CB -0.454 18.472 19.000 -0.124 0.000 0.800 302 A HN 0.340 nan 8.150 nan 0.000 0.453 303 D N -1.016 119.240 120.400 -0.241 0.000 2.310 303 D HA -0.061 4.571 4.640 -0.013 0.000 0.212 303 D C 0.952 177.070 176.300 -0.304 0.000 0.965 303 D CA 1.472 55.335 54.000 -0.228 0.000 0.879 303 D CB -0.109 40.550 40.800 -0.235 0.000 0.921 303 D HN 0.773 nan 8.370 nan 0.000 0.510 304 F N -2.591 117.138 119.950 -0.370 0.000 2.974 304 F HA 0.204 4.723 4.527 -0.013 0.000 0.357 304 F C 0.369 176.034 175.800 -0.226 0.000 1.114 304 F CA -0.789 57.017 58.000 -0.324 0.000 1.099 304 F CB -0.722 38.048 39.000 -0.383 0.000 1.205 304 F HN -0.181 nan 8.300 nan 0.000 0.535 305 H N 2.532 121.215 119.070 -0.646 0.000 3.107 305 H HA 0.279 4.827 4.556 -0.013 0.000 0.301 305 H C 1.409 176.566 175.328 -0.286 0.000 0.981 305 H CA 1.680 57.438 56.048 -0.483 0.000 1.443 305 H CB 0.734 30.238 29.762 -0.430 0.000 1.479 305 H HN 0.741 nan 8.280 nan 0.000 0.564 306 G N 5.016 113.283 108.800 -0.888 0.000 2.175 306 G HA2 -0.327 3.625 3.960 -0.013 0.000 0.265 306 G HA3 -0.327 3.625 3.960 -0.013 0.000 0.265 306 G C 0.917 175.672 174.900 -0.240 0.000 0.979 306 G CA 0.650 45.300 45.100 -0.750 0.000 0.663 306 G HN 0.684 nan 8.290 nan 0.000 0.533 307 K N -0.382 119.917 120.400 -0.167 0.000 2.551 307 K HA 0.303 4.615 4.320 -0.013 0.000 0.204 307 K C 0.931 177.509 176.600 -0.037 0.000 1.033 307 K CA -0.514 55.743 56.287 -0.049 0.000 1.187 307 K CB 0.227 32.725 32.500 -0.002 0.000 0.900 307 K HN 0.384 nan 8.250 nan 0.000 0.499 308 L N 2.118 123.293 121.223 -0.080 0.000 2.559 308 L HA -0.048 4.284 4.340 -0.013 0.000 0.274 308 L C -0.344 176.517 176.870 -0.014 0.000 1.205 308 L CA 0.749 55.555 54.840 -0.057 0.000 0.907 308 L CB 0.172 42.179 42.059 -0.086 0.000 1.153 308 L HN -0.010 nan 8.230 nan 0.000 0.490 309 K N 3.793 124.195 120.400 0.004 0.000 2.172 309 K HA 0.402 4.714 4.320 -0.013 0.000 0.276 309 K C -0.073 176.532 176.600 0.008 0.000 1.013 309 K CA -0.571 55.725 56.287 0.015 0.000 0.913 309 K CB 1.117 33.634 32.500 0.029 0.000 1.055 309 K HN 0.699 nan 8.250 nan 0.000 0.461 310 S N 1.792 117.497 115.700 0.008 0.000 2.693 310 S HA 0.411 4.873 4.470 -0.013 0.000 0.276 310 S C 0.295 174.901 174.600 0.009 0.000 1.192 310 S CA -0.806 57.396 58.200 0.004 0.000 0.994 310 S CB 0.710 63.910 63.200 0.001 0.000 1.012 310 S HN 0.344 nan 8.310 nan 0.000 0.550 311 L N 0.000 121.227 121.223 0.007 0.000 2.949 311 L HA 0.000 4.332 4.340 -0.013 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