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 1jub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGEPQLA 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 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.683 32.600 0.139 0.000 1.302 2 L N 1.729 123.024 121.223 0.122 0.000 2.628 2 L HA 0.211 4.550 4.340 -0.002 0.000 0.229 2 L C 0.075 176.987 176.870 0.069 0.000 1.137 2 L CA -0.227 54.677 54.840 0.108 0.000 0.909 2 L CB -1.142 41.005 42.059 0.147 0.000 1.137 2 L HN 0.420 nan 8.230 nan 0.000 0.470 3 N N 0.219 118.960 118.700 0.068 0.000 2.292 3 N HA -0.001 4.737 4.740 -0.002 0.000 0.258 3 N C -0.387 175.151 175.510 0.046 0.000 1.261 3 N CA 0.356 53.443 53.050 0.062 0.000 0.845 3 N CB 0.298 38.814 38.487 0.048 0.000 1.064 3 N HN -0.088 nan 8.380 nan 0.000 0.471 4 T N 1.439 116.046 114.554 0.087 0.000 2.893 4 T HA 0.382 4.731 4.350 -0.002 0.000 0.293 4 T C -0.638 174.178 174.700 0.192 0.000 1.027 4 T CA -0.676 61.478 62.100 0.091 0.000 0.988 4 T CB 1.640 70.540 68.868 0.054 0.000 1.043 4 T HN 0.514 nan 8.240 nan 0.000 0.461 5 T N 3.207 117.850 114.554 0.148 0.000 2.779 5 T HA 0.682 5.031 4.350 -0.002 0.000 0.280 5 T C -1.344 173.534 174.700 0.297 0.000 0.987 5 T CA -0.419 61.789 62.100 0.180 0.000 0.966 5 T CB 0.240 69.145 68.868 0.062 0.000 0.933 5 T HN 0.476 nan 8.240 nan 0.000 0.442 6 F N 2.265 122.356 119.950 0.235 0.000 2.596 6 F HA 0.528 5.053 4.527 -0.002 0.000 0.311 6 F C 0.126 176.075 175.800 0.248 0.000 1.116 6 F CA -0.419 57.708 58.000 0.213 0.000 0.957 6 F CB 1.175 40.278 39.000 0.172 0.000 1.250 6 F HN 0.786 nan 8.300 nan 0.000 0.444 7 A N 4.329 126.852 122.820 -0.494 0.000 2.783 7 A HA -0.273 4.046 4.320 -0.002 0.000 0.292 7 A C 0.796 178.322 177.584 -0.096 0.000 1.495 7 A CA 1.243 53.086 52.037 -0.322 0.000 0.787 7 A CB -2.334 16.509 19.000 -0.262 0.000 1.017 7 A HN 1.427 nan 8.150 nan 0.000 0.516 8 N N -3.961 114.699 118.700 -0.065 0.000 2.753 8 N HA -0.215 4.524 4.740 -0.002 0.000 0.251 8 N C 0.136 175.614 175.510 -0.053 0.000 1.097 8 N CA 1.834 54.854 53.050 -0.050 0.000 0.786 8 N CB -1.721 36.726 38.487 -0.067 0.000 1.137 8 N HN 2.113 nan 8.380 nan 0.000 0.566 9 A N -0.205 122.603 122.820 -0.021 0.000 2.384 9 A HA 0.718 5.037 4.320 -0.002 0.000 0.312 9 A C -0.092 177.347 177.584 -0.241 0.000 1.113 9 A CA -0.604 51.332 52.037 -0.168 0.000 0.779 9 A CB 1.730 20.580 19.000 -0.251 0.000 1.307 9 A HN -0.009 nan 8.150 nan 0.000 0.436 10 K N 0.722 120.873 120.400 -0.415 0.000 2.185 10 K HA 0.631 4.949 4.320 -0.002 0.000 0.269 10 K C -1.701 174.555 176.600 -0.574 0.000 0.987 10 K CA 0.127 56.229 56.287 -0.308 0.000 0.865 10 K CB 1.025 33.426 32.500 -0.164 0.000 1.090 10 K HN 0.516 nan 8.250 nan 0.000 0.450 11 F N -0.381 119.594 119.950 0.042 0.000 2.563 11 F HA 0.323 4.849 4.527 -0.002 0.000 0.316 11 F C 1.197 177.011 175.800 0.023 0.000 1.076 11 F CA -0.895 57.127 58.000 0.037 0.000 0.921 11 F CB 1.731 40.750 39.000 0.033 0.000 1.209 11 F HN 0.593 nan 8.300 nan 0.000 0.462 12 A N 2.161 125.100 122.820 0.199 0.000 1.969 12 A HA -0.010 4.309 4.320 -0.002 0.000 0.218 12 A C 0.317 177.980 177.584 0.133 0.000 1.169 12 A CA 1.895 54.011 52.037 0.131 0.000 0.635 12 A CB -0.884 18.182 19.000 0.110 0.000 0.810 12 A HN 0.888 nan 8.150 nan 0.000 0.445 13 N N -3.750 115.036 118.700 0.144 0.000 2.927 13 N HA 0.370 5.109 4.740 -0.002 0.000 0.248 13 N C -2.808 172.687 175.510 -0.025 0.000 1.443 13 N CA -1.147 51.960 53.050 0.095 0.000 0.870 13 N CB 1.000 39.609 38.487 0.204 0.000 1.444 13 N HN -0.189 nan 8.380 nan 0.000 0.519 14 P HA 0.118 nan 4.420 nan 0.000 0.245 14 P C -0.640 176.368 177.300 -0.487 0.000 1.206 14 P CA 0.391 63.234 63.100 -0.429 0.000 0.781 14 P CB 0.000 31.401 31.700 -0.499 0.000 0.994 15 F N 1.155 121.050 119.950 -0.091 0.000 2.443 15 F HA 0.329 4.855 4.527 -0.002 0.000 0.353 15 F C 1.280 176.980 175.800 -0.167 0.000 1.101 15 F CA 0.339 58.318 58.000 -0.034 0.000 1.226 15 F CB 0.192 39.309 39.000 0.194 0.000 1.140 15 F HN -0.208 nan 8.300 nan 0.000 0.557 16 M N 2.365 122.027 119.600 0.103 0.000 2.683 16 M HA 0.313 4.792 4.480 -0.002 0.000 0.274 16 M C -0.820 175.599 176.300 0.200 0.000 1.272 16 M CA -1.194 54.064 55.300 -0.071 0.000 0.833 16 M CB 2.128 34.539 32.600 -0.315 0.000 1.708 16 M HN 0.544 nan 8.290 nan 0.000 0.463 17 N N 0.926 119.728 118.700 0.169 0.000 2.445 17 N HA 0.591 5.329 4.740 -0.002 0.000 0.264 17 N C -1.127 174.430 175.510 0.077 0.000 1.227 17 N CA -0.475 52.717 53.050 0.238 0.000 0.963 17 N CB 1.010 39.628 38.487 0.219 0.000 1.188 17 N HN 0.713 nan 8.380 nan 0.000 0.491 18 A N 0.369 123.233 122.820 0.073 0.000 2.310 18 A HA 0.335 4.654 4.320 -0.002 0.000 0.299 18 A C 0.451 178.060 177.584 0.040 0.000 1.147 18 A CA -0.663 51.393 52.037 0.033 0.000 0.818 18 A CB 0.251 19.277 19.000 0.044 0.000 1.096 18 A HN 0.747 nan 8.150 nan 0.000 0.495 19 S N 0.626 116.339 115.700 0.023 0.000 2.558 19 S HA 0.408 4.877 4.470 -0.002 0.000 0.288 19 S C 1.490 176.101 174.600 0.019 0.000 1.318 19 S CA 1.346 59.553 58.200 0.012 0.000 1.056 19 S CB 0.092 63.294 63.200 0.004 0.000 0.853 19 S HN 2.404 nan 8.310 nan 0.000 0.505 20 G N 2.498 111.299 108.800 0.002 0.000 2.254 20 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.225 20 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.225 20 G C -0.097 174.827 174.900 0.039 0.000 1.003 20 G CA 0.031 45.141 45.100 0.017 0.000 0.622 20 G HN 1.112 nan 8.290 nan 0.000 0.507 21 V N 0.249 120.199 119.914 0.060 0.000 2.384 21 V HA 0.647 4.766 4.120 -0.002 0.000 0.287 21 V C 0.744 176.902 176.094 0.107 0.000 1.020 21 V CA 0.304 62.651 62.300 0.078 0.000 0.850 21 V CB 1.180 33.074 31.823 0.118 0.000 0.987 21 V HN 0.656 nan 8.190 nan 0.000 0.436 22 H N 2.868 121.892 119.070 -0.076 0.000 2.713 22 H HA -0.222 4.333 4.556 -0.002 0.000 0.311 22 H C 0.671 175.979 175.328 -0.034 0.000 1.175 22 H CA 0.985 56.990 56.048 -0.072 0.000 1.143 22 H CB -0.637 29.095 29.762 -0.049 0.000 1.434 22 H HN 1.008 nan 8.280 nan 0.000 0.418 23 C N -2.155 117.157 119.300 0.020 0.000 3.680 23 C HA 0.351 4.810 4.460 -0.002 0.000 0.301 23 C C 1.731 176.736 174.990 0.026 0.000 2.566 23 C CA -0.171 58.868 59.018 0.034 0.000 1.614 23 C CB -1.108 26.663 27.740 0.050 0.000 3.388 23 C HN 0.557 nan 8.230 nan 0.000 0.384 24 M N 3.524 123.129 119.600 0.008 0.000 2.160 24 M HA 0.151 4.629 4.480 -0.002 0.000 0.264 24 M C 1.129 177.532 176.300 0.171 0.000 1.073 24 M CA 2.484 57.829 55.300 0.075 0.000 1.142 24 M CB -0.137 32.453 32.600 -0.017 0.000 1.358 24 M HN 0.638 nan 8.290 nan 0.000 0.422 25 T N -2.678 111.915 114.554 0.066 0.000 2.949 25 T HA 0.435 4.784 4.350 -0.002 0.000 0.287 25 T C 1.181 175.893 174.700 0.020 0.000 1.034 25 T CA -0.755 61.402 62.100 0.095 0.000 1.018 25 T CB 0.704 69.577 68.868 0.008 0.000 1.135 25 T HN 0.248 nan 8.240 nan 0.000 0.532 26 I N 0.319 120.892 120.570 0.005 0.000 2.264 26 I HA -0.132 4.036 4.170 -0.002 0.000 0.248 26 I C 2.825 178.866 176.117 -0.126 0.000 1.111 26 I CA 1.613 62.766 61.300 -0.245 0.000 1.382 26 I CB -0.287 37.630 38.000 -0.138 0.000 1.060 26 I HN 0.880 nan 8.210 nan 0.000 0.418 27 E N 0.948 121.124 120.200 -0.040 0.000 2.077 27 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 27 E C 1.635 178.216 176.600 -0.032 0.000 0.989 27 E CA 1.476 57.862 56.400 -0.024 0.000 0.800 27 E CB 0.119 29.808 29.700 -0.019 0.000 0.746 27 E HN 0.412 nan 8.360 nan 0.000 0.452 28 D N 0.509 120.874 120.400 -0.060 0.000 2.097 28 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 28 D C 2.152 178.463 176.300 0.019 0.000 0.989 28 D CA 0.902 54.879 54.000 -0.039 0.000 0.827 28 D CB -0.271 40.458 40.800 -0.117 0.000 0.966 28 D HN 0.261 nan 8.370 nan 0.000 0.456 29 L N 0.965 122.135 121.223 -0.088 0.000 2.083 29 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 29 L C 2.378 179.115 176.870 -0.222 0.000 1.083 29 L CA 0.976 55.712 54.840 -0.174 0.000 0.752 29 L CB -0.312 41.579 42.059 -0.280 0.000 0.899 29 L HN -0.065 nan 8.230 nan 0.000 0.433 30 E N 0.285 120.438 120.200 -0.079 0.000 2.150 30 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 30 E C 2.042 178.602 176.600 -0.067 0.000 0.985 30 E CA 0.979 57.367 56.400 -0.021 0.000 0.814 30 E CB -0.042 29.684 29.700 0.044 0.000 0.752 30 E HN 0.580 nan 8.360 nan 0.000 0.466 31 E N 0.374 120.551 120.200 -0.039 0.000 2.106 31 E HA -0.075 4.274 4.350 -0.002 0.000 0.192 31 E C 2.272 178.809 176.600 -0.105 0.000 0.984 31 E CA 0.434 56.824 56.400 -0.017 0.000 0.806 31 E CB -0.020 29.747 29.700 0.112 0.000 0.750 31 E HN 0.216 nan 8.360 nan 0.000 0.458 32 L N 0.983 122.088 121.223 -0.195 0.000 2.109 32 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 32 L C 2.635 179.263 176.870 -0.403 0.000 1.086 32 L CA 1.008 55.662 54.840 -0.310 0.000 0.760 32 L CB -0.301 41.533 42.059 -0.374 0.000 0.910 32 L HN 0.050 nan 8.230 nan 0.000 0.437 33 K N 0.597 120.693 120.400 -0.506 0.000 2.097 33 K HA -0.160 4.158 4.320 -0.002 0.000 0.206 33 K C 2.037 178.588 176.600 -0.082 0.000 1.049 33 K CA 1.323 57.453 56.287 -0.262 0.000 0.933 33 K CB -0.019 32.409 32.500 -0.120 0.000 0.717 33 K HN 0.262 nan 8.250 nan 0.000 0.442 34 A N 0.963 123.736 122.820 -0.078 0.000 2.066 34 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 34 A C 1.255 178.823 177.584 -0.027 0.000 1.157 34 A CA 0.912 52.932 52.037 -0.029 0.000 0.670 34 A CB -0.393 18.597 19.000 -0.017 0.000 0.804 34 A HN 0.513 nan 8.150 nan 0.000 0.453 35 S N -1.141 114.526 115.700 -0.055 0.000 2.640 35 S HA 0.178 4.647 4.470 -0.002 0.000 0.262 35 S C 0.648 175.226 174.600 -0.036 0.000 1.232 35 S CA -0.265 57.922 58.200 -0.022 0.000 0.988 35 S CB 0.313 63.522 63.200 0.015 0.000 1.034 35 S HN 0.301 nan 8.310 nan 0.000 0.569 36 Q N 0.066 119.874 119.800 0.013 0.000 2.444 36 Q HA 0.316 4.655 4.340 -0.002 0.000 0.206 36 Q C 0.761 176.715 176.000 -0.077 0.000 0.948 36 Q CA 0.379 56.193 55.803 0.019 0.000 0.946 36 Q CB -0.839 27.953 28.738 0.089 0.000 1.027 36 Q HN 0.788 nan 8.270 nan 0.000 0.513 37 A N 0.273 122.840 122.820 -0.421 0.000 2.565 37 A HA 0.265 4.584 4.320 -0.002 0.000 0.237 37 A C 1.505 178.966 177.584 -0.205 0.000 1.053 37 A CA 0.697 52.292 52.037 -0.738 0.000 0.755 37 A CB 0.184 18.371 19.000 -1.355 0.000 0.980 37 A HN 0.357 nan 8.150 nan 0.000 0.506 38 G N 1.190 109.945 108.800 -0.076 0.000 2.443 38 G HA2 0.379 4.338 3.960 -0.002 0.000 0.219 38 G HA3 0.379 4.338 3.960 -0.002 0.000 0.219 38 G C 0.592 175.570 174.900 0.129 0.000 1.131 38 G CA 1.427 46.565 45.100 0.063 0.000 0.775 38 G HN 1.800 nan 8.290 nan 0.000 0.547 39 A N -1.609 121.199 122.820 -0.020 0.000 2.586 39 A HA 0.726 5.045 4.320 -0.002 0.000 0.290 39 A C -1.459 176.130 177.584 0.009 0.000 1.086 39 A CA -0.722 51.343 52.037 0.045 0.000 0.665 39 A CB 0.762 19.683 19.000 -0.132 0.000 1.279 39 A HN 0.832 nan 8.150 nan 0.000 0.423 40 Y N -1.668 118.612 120.300 -0.033 0.000 2.625 40 Y HA 0.856 5.405 4.550 -0.002 0.000 0.338 40 Y C -1.024 174.908 175.900 0.053 0.000 1.123 40 Y CA -1.393 56.675 58.100 -0.054 0.000 1.046 40 Y CB 1.257 39.715 38.460 -0.003 0.000 1.299 40 Y HN 0.862 nan 8.280 nan 0.000 0.464 41 I N 2.135 122.796 120.570 0.151 0.000 2.730 41 I HA 0.545 4.714 4.170 -0.002 0.000 0.298 41 I C -0.294 175.893 176.117 0.117 0.000 1.089 41 I CA -0.758 60.623 61.300 0.134 0.000 1.041 41 I CB 2.416 40.439 38.000 0.039 0.000 1.235 41 I HN 1.021 nan 8.210 nan 0.000 0.423 42 T N 2.424 116.987 114.554 0.014 0.000 2.828 42 T HA 0.265 4.614 4.350 -0.002 0.000 0.290 42 T C -0.025 174.484 174.700 -0.319 0.000 1.019 42 T CA -0.609 61.372 62.100 -0.198 0.000 1.031 42 T CB 0.973 69.535 68.868 -0.509 0.000 1.001 42 T HN 0.570 nan 8.240 nan 0.000 0.531 43 K N 1.517 121.652 120.400 -0.442 0.000 2.448 43 K HA 0.175 4.494 4.320 -0.002 0.000 0.278 43 K C 0.001 176.320 176.600 -0.469 0.000 1.009 43 K CA 0.124 56.197 56.287 -0.357 0.000 0.995 43 K CB -0.104 32.233 32.500 -0.272 0.000 0.917 43 K HN 0.618 nan 8.250 nan 0.000 0.481 44 S N 2.730 118.291 115.700 -0.232 0.000 2.575 44 S HA 0.048 4.517 4.470 -0.002 0.000 0.295 44 S C -0.307 174.198 174.600 -0.159 0.000 1.267 44 S CA 0.033 58.137 58.200 -0.161 0.000 1.074 44 S CB -0.258 62.909 63.200 -0.055 0.000 0.829 44 S HN 0.719 nan 8.310 nan 0.000 0.497 45 S N 2.426 118.064 115.700 -0.105 0.000 2.664 45 S HA 0.840 5.308 4.470 -0.002 0.000 0.304 45 S C -0.140 174.560 174.600 0.165 0.000 1.099 45 S CA -0.876 57.363 58.200 0.066 0.000 1.003 45 S CB 1.654 64.971 63.200 0.195 0.000 1.092 45 S HN 0.701 nan 8.310 nan 0.000 0.525 46 T N -0.912 113.755 114.554 0.189 0.000 2.926 46 T HA 0.533 4.882 4.350 -0.002 0.000 0.289 46 T C 1.165 175.979 174.700 0.190 0.000 1.054 46 T CA -1.085 61.100 62.100 0.142 0.000 1.015 46 T CB 0.661 69.580 68.868 0.086 0.000 1.167 46 T HN 0.463 nan 8.240 nan 0.000 0.526 47 L N -0.269 121.019 121.223 0.109 0.000 2.042 47 L HA 0.002 4.341 4.340 -0.002 0.000 0.210 47 L C 1.305 178.258 176.870 0.138 0.000 1.076 47 L CA 1.541 56.445 54.840 0.107 0.000 0.749 47 L CB -0.282 41.785 42.059 0.013 0.000 0.893 47 L HN 0.727 nan 8.230 nan 0.000 0.432 48 E N -0.235 120.023 120.200 0.096 0.000 2.222 48 E HA 0.190 4.539 4.350 -0.002 0.000 0.267 48 E C -0.348 176.298 176.600 0.077 0.000 0.963 48 E CA -0.716 55.731 56.400 0.078 0.000 0.837 48 E CB 1.592 31.320 29.700 0.046 0.000 1.183 48 E HN -0.031 nan 8.360 nan 0.000 0.403 49 K N 2.162 122.593 120.400 0.051 0.000 2.355 49 K HA 0.105 4.423 4.320 -0.002 0.000 0.270 49 K C -0.580 176.032 176.600 0.020 0.000 1.003 49 K CA 0.320 56.621 56.287 0.023 0.000 0.957 49 K CB 0.577 33.063 32.500 -0.024 0.000 0.939 49 K HN 0.433 nan 8.250 nan 0.000 0.482 50 R N 2.488 122.999 120.500 0.018 0.000 2.628 50 R HA 0.062 4.401 4.340 -0.002 0.000 0.288 50 R C 0.281 176.583 176.300 0.003 0.000 0.980 50 R CA -0.524 55.585 56.100 0.015 0.000 0.891 50 R CB 1.618 31.934 30.300 0.027 0.000 1.188 50 R HN 0.816 nan 8.270 nan 0.000 0.450 51 E N 1.667 121.867 120.200 0.001 0.000 2.230 51 E HA 0.031 4.380 4.350 -0.002 0.000 0.192 51 E C 0.572 177.174 176.600 0.005 0.000 0.987 51 E CA 0.898 57.296 56.400 -0.004 0.000 0.841 51 E CB 0.234 29.932 29.700 -0.004 0.000 0.783 51 E HN 0.840 nan 8.360 nan 0.000 0.481 52 G N 0.433 109.240 108.800 0.012 0.000 2.627 52 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.214 52 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.214 52 G C -0.727 174.185 174.900 0.020 0.000 1.331 52 G CA -0.266 44.845 45.100 0.019 0.000 0.891 52 G HN 0.260 nan 8.290 nan 0.000 0.539 53 N N 1.164 119.880 118.700 0.027 0.000 2.408 53 N HA 0.576 5.315 4.740 -0.002 0.000 0.260 53 N C -2.264 173.263 175.510 0.029 0.000 1.242 53 N CA -0.882 52.185 53.050 0.028 0.000 0.959 53 N CB 0.174 38.682 38.487 0.035 0.000 1.201 53 N HN 0.362 nan 8.380 nan 0.000 0.511 54 P HA 0.157 nan 4.420 nan 0.000 0.272 54 P C -0.398 176.922 177.300 0.033 0.000 1.223 54 P CA -0.219 62.896 63.100 0.026 0.000 0.784 54 P CB 0.586 32.300 31.700 0.024 0.000 0.923 55 L N 3.821 125.063 121.223 0.032 0.000 2.379 55 L HA 0.471 4.810 4.340 -0.002 0.000 0.269 55 L C -1.815 175.076 176.870 0.035 0.000 1.084 55 L CA -1.573 53.290 54.840 0.039 0.000 0.802 55 L CB -0.173 41.908 42.059 0.038 0.000 1.175 55 L HN 0.355 nan 8.230 nan 0.000 0.448 56 P HA 0.231 nan 4.420 nan 0.000 0.275 56 P C -0.654 176.676 177.300 0.051 0.000 1.227 56 P CA -0.416 62.712 63.100 0.048 0.000 0.781 56 P CB 0.712 32.435 31.700 0.039 0.000 0.906 57 R N 1.369 121.914 120.500 0.075 0.000 2.531 57 R HA 0.242 4.581 4.340 -0.002 0.000 0.316 57 R C -0.712 175.655 176.300 0.112 0.000 0.955 57 R CA -0.420 55.728 56.100 0.079 0.000 1.120 57 R CB 0.282 30.630 30.300 0.080 0.000 1.361 57 R HN 0.425 nan 8.270 nan 0.000 0.534 58 Y N 0.502 120.793 120.300 -0.014 0.000 2.441 58 Y HA 0.534 5.083 4.550 -0.001 0.000 0.334 58 Y C -1.810 174.046 175.900 -0.073 0.000 1.061 58 Y CA -0.993 57.072 58.100 -0.058 0.000 1.032 58 Y CB 2.221 40.642 38.460 -0.066 0.000 1.266 58 Y HN -0.156 nan 8.280 nan 0.000 0.441 59 V N 5.499 124.893 119.914 -0.866 0.000 2.686 59 V HA 0.290 4.409 4.120 -0.002 0.000 0.306 59 V C -1.052 174.591 176.094 -0.752 0.000 1.065 59 V CA -1.067 60.894 62.300 -0.565 0.000 0.894 59 V CB 1.987 33.612 31.823 -0.329 0.000 1.004 59 V HN 0.744 nan 8.190 nan 0.000 0.424 60 D N 4.384 124.557 120.400 -0.379 0.000 2.351 60 D HA 0.502 5.141 4.640 -0.002 0.000 0.251 60 D C -0.423 175.707 176.300 -0.282 0.000 1.137 60 D CA 0.273 54.132 54.000 -0.235 0.000 0.879 60 D CB 1.702 42.494 40.800 -0.014 0.000 1.181 60 D HN 0.288 nan 8.370 nan 0.000 0.448 61 L N 1.202 122.262 121.223 -0.271 0.000 2.323 61 L HA 0.251 4.590 4.340 -0.002 0.000 0.265 61 L C 1.787 178.552 176.870 -0.174 0.000 1.012 61 L CA -0.799 53.854 54.840 -0.311 0.000 0.820 61 L CB 2.030 43.885 42.059 -0.341 0.000 1.334 61 L HN 0.387 nan 8.230 nan 0.000 0.427 62 E N 1.298 121.413 120.200 -0.141 0.000 2.097 62 E HA -0.173 4.175 4.350 -0.002 0.000 0.196 62 E C 1.145 177.642 176.600 -0.173 0.000 1.000 62 E CA 1.550 57.885 56.400 -0.108 0.000 0.804 62 E CB 0.112 29.778 29.700 -0.056 0.000 0.740 62 E HN 0.564 nan 8.360 nan 0.000 0.454 63 L N -0.536 120.500 121.223 -0.311 0.000 2.741 63 L HA 0.370 4.709 4.340 -0.002 0.000 0.237 63 L C 0.889 177.451 176.870 -0.513 0.000 1.178 63 L CA 0.073 54.573 54.840 -0.567 0.000 0.973 63 L CB 0.739 42.145 42.059 -1.089 0.000 1.255 63 L HN 0.332 nan 8.230 nan 0.000 0.498 64 G N -0.193 108.497 108.800 -0.183 0.000 2.451 64 G HA2 0.101 4.060 3.960 -0.002 0.000 0.083 64 G HA3 0.101 4.060 3.960 -0.002 0.000 0.083 64 G C -0.981 173.916 174.900 -0.004 0.000 1.107 64 G CA 0.226 45.329 45.100 0.006 0.000 1.117 64 G HN 0.208 nan 8.290 nan 0.000 0.454 65 S N -1.154 114.560 115.700 0.023 0.000 2.587 65 S HA 0.760 5.229 4.470 -0.002 0.000 0.269 65 S C -1.376 173.101 174.600 -0.204 0.000 1.154 65 S CA -0.086 57.992 58.200 -0.204 0.000 0.824 65 S CB 1.921 64.983 63.200 -0.231 0.000 1.118 65 S HN 1.838 nan 8.310 nan 0.000 0.462 66 I N 1.774 122.119 120.570 -0.375 0.000 2.686 66 I HA 0.758 4.927 4.170 -0.002 0.000 0.295 66 I C -1.875 174.074 176.117 -0.279 0.000 1.114 66 I CA -0.526 60.626 61.300 -0.246 0.000 1.038 66 I CB 1.916 39.799 38.000 -0.195 0.000 1.238 66 I HN 1.125 nan 8.210 nan 0.000 0.420 67 N N 3.233 121.870 118.700 -0.105 0.000 2.710 67 N HA 0.447 5.186 4.740 -0.002 0.000 0.257 67 N C -1.767 173.765 175.510 0.037 0.000 1.327 67 N CA -0.659 52.382 53.050 -0.015 0.000 0.861 67 N CB 2.190 40.750 38.487 0.122 0.000 1.532 67 N HN 0.276 nan 8.380 nan 0.000 0.499 68 S N 1.335 117.071 115.700 0.059 0.000 2.512 68 S HA 0.221 4.690 4.470 -0.002 0.000 0.161 68 S C 0.426 175.066 174.600 0.066 0.000 1.383 68 S CA -0.595 57.642 58.200 0.062 0.000 1.248 68 S CB -0.295 62.943 63.200 0.062 0.000 1.488 68 S HN 0.582 nan 8.310 nan 0.000 0.382 69 M N 1.298 120.944 119.600 0.076 0.000 2.108 69 M HA 0.093 4.572 4.480 -0.002 0.000 0.261 69 M C 1.917 178.247 176.300 0.049 0.000 1.066 69 M CA 1.929 57.272 55.300 0.071 0.000 1.107 69 M CB -1.685 30.958 32.600 0.073 0.000 1.356 69 M HN 0.969 nan 8.290 nan 0.000 0.406 70 G N 0.582 109.407 108.800 0.042 0.000 2.142 70 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.225 70 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.225 70 G C 0.215 175.131 174.900 0.027 0.000 1.015 70 G CA 0.192 45.311 45.100 0.032 0.000 0.716 70 G HN 0.559 nan 8.290 nan 0.000 0.508 71 L N -1.212 120.027 121.223 0.027 0.000 3.601 71 L HA -0.086 4.252 4.340 -0.002 0.000 0.469 71 L C -1.511 175.373 176.870 0.024 0.000 1.294 71 L CA 1.166 56.019 54.840 0.022 0.000 0.829 71 L CB -0.957 41.115 42.059 0.021 0.000 1.628 71 L HN 0.381 nan 8.230 nan 0.000 0.868 72 P HA 0.337 nan 4.420 nan 0.000 0.276 72 P C -0.648 176.668 177.300 0.027 0.000 1.235 72 P CA 0.178 63.289 63.100 0.019 0.000 0.772 72 P CB 0.941 32.648 31.700 0.012 0.000 0.871 73 N N 1.286 120.012 118.700 0.044 0.000 2.859 73 N HA 0.193 4.932 4.740 -0.002 0.000 0.250 73 N C -0.196 175.357 175.510 0.072 0.000 1.341 73 N CA -0.928 52.191 53.050 0.115 0.000 0.881 73 N CB 0.321 38.901 38.487 0.156 0.000 1.516 73 N HN 0.042 nan 8.380 nan 0.000 0.503 74 L N 0.387 121.626 121.223 0.027 0.000 2.627 74 L HA 0.408 4.747 4.340 -0.002 0.000 0.233 74 L C 0.776 177.545 176.870 -0.169 0.000 1.144 74 L CA 0.504 55.150 54.840 -0.323 0.000 0.892 74 L CB -1.185 40.224 42.059 -1.083 0.000 1.039 74 L HN 0.994 nan 8.230 nan 0.000 0.442 75 G N -0.864 108.011 108.800 0.125 0.000 2.712 75 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.686 75 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.686 75 G C -0.071 175.046 174.900 0.361 0.000 1.181 75 G CA -0.265 44.961 45.100 0.210 0.000 0.762 75 G HN 0.019 nan 8.290 nan 0.000 0.641 76 F N 1.210 121.328 119.950 0.280 0.000 2.063 76 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 76 F C 2.300 178.306 175.800 0.344 0.000 1.109 76 F CA 2.802 61.023 58.000 0.369 0.000 1.212 76 F CB -0.002 39.150 39.000 0.253 0.000 0.973 76 F HN 0.531 nan 8.300 nan 0.000 0.480 77 D N -0.967 119.587 120.400 0.257 0.000 2.149 77 D HA -0.261 4.378 4.640 -0.002 0.000 0.198 77 D C 1.986 178.301 176.300 0.026 0.000 0.990 77 D CA 1.663 55.721 54.000 0.096 0.000 0.839 77 D CB -0.803 40.095 40.800 0.164 0.000 0.948 77 D HN 0.498 nan 8.370 nan 0.000 0.460 78 Y N 0.443 120.668 120.300 -0.125 0.000 2.114 78 Y HA -0.317 4.232 4.550 -0.002 0.000 0.284 78 Y C 2.053 177.789 175.900 -0.274 0.000 1.143 78 Y CA 1.642 59.587 58.100 -0.259 0.000 1.135 78 Y CB -0.530 37.651 38.460 -0.464 0.000 0.980 78 Y HN -0.053 nan 8.280 nan 0.000 0.499 79 Y N -0.778 119.580 120.300 0.097 0.000 2.242 79 Y HA -0.184 4.364 4.550 -0.002 0.000 0.291 79 Y C 2.288 178.274 175.900 0.144 0.000 1.137 79 Y CA 1.256 59.355 58.100 -0.002 0.000 1.181 79 Y CB -0.981 37.324 38.460 -0.259 0.000 0.989 79 Y HN 0.249 nan 8.280 nan 0.000 0.527 80 L N 0.554 121.864 121.223 0.146 0.000 2.046 80 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 80 L C 2.151 178.993 176.870 -0.047 0.000 1.077 80 L CA 2.042 56.822 54.840 -0.099 0.000 0.747 80 L CB -0.898 40.841 42.059 -0.533 0.000 0.896 80 L HN 0.307 nan 8.230 nan 0.000 0.432 81 D N -1.831 118.537 120.400 -0.055 0.000 2.144 81 D HA -0.302 4.337 4.640 -0.002 0.000 0.199 81 D C 2.116 178.399 176.300 -0.028 0.000 0.984 81 D CA 1.435 55.407 54.000 -0.047 0.000 0.834 81 D CB -0.155 40.607 40.800 -0.064 0.000 0.955 81 D HN 0.522 nan 8.370 nan 0.000 0.465 82 Y N 1.920 122.127 120.300 -0.156 0.000 2.114 82 Y HA -0.240 4.309 4.550 -0.002 0.000 0.284 82 Y C 2.395 178.309 175.900 0.023 0.000 1.143 82 Y CA 2.701 60.733 58.100 -0.113 0.000 1.135 82 Y CB -0.766 37.590 38.460 -0.173 0.000 0.980 82 Y HN -0.041 nan 8.280 nan 0.000 0.499 83 V N -0.797 119.143 119.914 0.044 0.000 2.407 83 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 83 V C 2.192 178.306 176.094 0.033 0.000 1.055 83 V CA 2.065 64.386 62.300 0.037 0.000 1.049 83 V CB -1.176 30.809 31.823 0.270 0.000 0.662 83 V HN 0.507 nan 8.190 nan 0.000 0.455 84 L N -0.524 120.715 121.223 0.027 0.000 2.093 84 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 84 L C 2.897 179.754 176.870 -0.022 0.000 1.085 84 L CA 1.864 56.727 54.840 0.037 0.000 0.755 84 L CB -0.522 41.550 42.059 0.021 0.000 0.904 84 L HN 0.306 nan 8.230 nan 0.000 0.435 85 K N -0.316 120.037 120.400 -0.078 0.000 2.062 85 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 85 K C 1.853 178.382 176.600 -0.119 0.000 1.051 85 K CA 0.897 57.131 56.287 -0.089 0.000 0.941 85 K CB -0.082 32.362 32.500 -0.093 0.000 0.719 85 K HN 0.304 nan 8.250 nan 0.000 0.440 86 N N 1.212 119.779 118.700 -0.222 0.000 2.309 86 N HA -0.174 4.565 4.740 -0.002 0.000 0.182 86 N C 1.857 177.317 175.510 -0.083 0.000 1.018 86 N CA 0.849 53.783 53.050 -0.194 0.000 0.876 86 N CB 0.106 38.375 38.487 -0.362 0.000 0.972 86 N HN 0.316 nan 8.380 nan 0.000 0.434 87 Q N 1.456 121.224 119.800 -0.053 0.000 2.096 87 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 87 Q C 1.483 177.467 176.000 -0.026 0.000 0.982 87 Q CA 1.426 57.219 55.803 -0.017 0.000 0.850 87 Q CB 0.148 28.897 28.738 0.019 0.000 0.901 87 Q HN 0.257 nan 8.270 nan 0.000 0.422 88 K N 0.096 120.479 120.400 -0.027 0.000 2.211 88 K HA -0.137 4.182 4.320 -0.002 0.000 0.203 88 K C 1.812 178.399 176.600 -0.023 0.000 1.050 88 K CA 1.258 57.530 56.287 -0.024 0.000 0.945 88 K CB 0.043 32.530 32.500 -0.021 0.000 0.732 88 K HN 0.325 nan 8.250 nan 0.000 0.451 89 E N 0.833 121.018 120.200 -0.025 0.000 2.268 89 E HA -0.085 4.264 4.350 -0.002 0.000 0.195 89 E C -0.069 176.525 176.600 -0.010 0.000 0.995 89 E CA 0.085 56.475 56.400 -0.016 0.000 0.836 89 E CB -0.031 29.659 29.700 -0.016 0.000 0.763 89 E HN 0.233 nan 8.360 nan 0.000 0.491 90 N N -0.542 118.150 118.700 -0.013 0.000 2.710 90 N HA -0.226 4.513 4.740 -0.002 0.000 0.249 90 N C -0.391 175.119 175.510 -0.000 0.000 1.059 90 N CA 0.926 53.969 53.050 -0.012 0.000 0.720 90 N CB -1.167 37.309 38.487 -0.018 0.000 0.983 90 N HN 0.218 nan 8.380 nan 0.000 0.544 91 A N -0.059 122.768 122.820 0.012 0.000 2.708 91 A HA 0.244 4.563 4.320 -0.002 0.000 0.293 91 A C 0.602 178.214 177.584 0.047 0.000 1.303 91 A CA 0.047 52.099 52.037 0.025 0.000 0.949 91 A CB 0.307 19.323 19.000 0.027 0.000 1.121 91 A HN 0.416 nan 8.150 nan 0.000 0.542 92 Q N 0.152 119.978 119.800 0.044 0.000 2.320 92 Q HA 0.328 4.667 4.340 -0.002 0.000 0.272 92 Q C -1.743 174.281 176.000 0.039 0.000 1.023 92 Q CA -0.479 55.368 55.803 0.073 0.000 0.855 92 Q CB 1.121 29.937 28.738 0.130 0.000 1.367 92 Q HN 0.350 nan 8.270 nan 0.000 0.406 93 E N 1.963 122.190 120.200 0.044 0.000 1.996 93 E HA 0.526 4.875 4.350 -0.002 0.000 0.280 93 E C -0.351 176.233 176.600 -0.026 0.000 1.092 93 E CA 0.160 56.556 56.400 -0.006 0.000 0.862 93 E CB 1.022 30.726 29.700 0.006 0.000 1.066 93 E HN 0.905 nan 8.360 nan 0.000 0.396 94 G N 4.397 113.116 108.800 -0.136 0.000 2.906 94 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.686 94 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.686 94 G C -2.891 172.012 174.900 0.005 0.000 1.170 94 G CA -1.266 43.673 45.100 -0.268 0.000 0.775 94 G HN 0.323 nan 8.290 nan 0.000 0.630 95 P HA 0.422 nan 4.420 nan 0.000 0.272 95 P C 0.413 177.800 177.300 0.144 0.000 1.223 95 P CA -0.192 62.920 63.100 0.020 0.000 0.784 95 P CB 0.909 32.550 31.700 -0.097 0.000 0.923 96 I N 1.226 121.847 120.570 0.084 0.000 2.662 96 I HA 0.194 4.363 4.170 -0.002 0.000 0.291 96 I C 0.542 176.859 176.117 0.333 0.000 1.046 96 I CA -0.405 60.952 61.300 0.094 0.000 1.361 96 I CB 0.100 38.150 38.000 0.083 0.000 1.429 96 I HN 0.159 nan 8.210 nan 0.000 0.558 97 F N 4.372 124.400 119.950 0.130 0.000 2.422 97 F HA 0.393 4.919 4.527 -0.002 0.000 0.333 97 F C -0.278 175.704 175.800 0.303 0.000 1.095 97 F CA -0.524 57.642 58.000 0.277 0.000 1.038 97 F CB 1.147 40.248 39.000 0.167 0.000 1.156 97 F HN 0.147 nan 8.300 nan 0.000 0.483 98 F N 2.573 122.735 119.950 0.354 0.000 2.445 98 F HA 0.450 4.976 4.527 -0.002 0.000 0.348 98 F C -0.122 175.758 175.800 0.133 0.000 1.125 98 F CA -0.592 57.489 58.000 0.134 0.000 0.983 98 F CB 1.150 40.073 39.000 -0.129 0.000 1.198 98 F HN 0.311 nan 8.300 nan 0.000 0.436 99 S N 7.189 122.896 115.700 0.013 0.000 2.525 99 S HA 0.766 5.235 4.470 -0.002 0.000 0.278 99 S C -0.510 174.127 174.600 0.062 0.000 1.234 99 S CA -0.585 57.658 58.200 0.072 0.000 1.058 99 S CB 0.296 63.490 63.200 -0.010 0.000 0.983 99 S HN 0.605 nan 8.310 nan 0.000 0.495 100 I N 1.483 122.145 120.570 0.153 0.000 2.608 100 I HA 0.886 5.055 4.170 -0.002 0.000 0.295 100 I C -0.512 175.644 176.117 0.064 0.000 1.049 100 I CA -1.161 60.236 61.300 0.162 0.000 1.063 100 I CB 2.112 40.251 38.000 0.231 0.000 1.248 100 I HN 0.623 nan 8.210 nan 0.000 0.424 101 A N 4.408 127.258 122.820 0.050 0.000 3.370 101 A HA 0.693 5.012 4.320 -0.002 0.000 0.295 101 A C 0.278 177.872 177.584 0.018 0.000 1.030 101 A CA -0.285 51.763 52.037 0.018 0.000 0.883 101 A CB -0.039 18.966 19.000 0.009 0.000 1.191 101 A HN 1.056 nan 8.150 nan 0.000 0.507 102 G N -0.146 108.658 108.800 0.007 0.000 2.554 102 G HA2 0.354 4.313 3.960 -0.002 0.000 0.238 102 G HA3 0.354 4.313 3.960 -0.002 0.000 0.238 102 G C 0.551 175.448 174.900 -0.006 0.000 1.259 102 G CA -0.272 44.826 45.100 -0.002 0.000 0.843 102 G HN 0.528 nan 8.290 nan 0.000 0.582 103 M N 0.711 120.309 119.600 -0.004 0.000 2.495 103 M HA 0.175 4.654 4.480 -0.002 0.000 0.237 103 M C 0.781 177.075 176.300 -0.010 0.000 1.131 103 M CA 0.222 55.520 55.300 -0.004 0.000 1.032 103 M CB 0.204 32.804 32.600 0.001 0.000 1.513 103 M HN 0.594 nan 8.290 nan 0.000 0.488 104 S N -2.487 113.204 115.700 -0.016 0.000 2.570 104 S HA 0.723 5.192 4.470 -0.002 0.000 0.270 104 S C 0.507 175.093 174.600 -0.025 0.000 1.149 104 S CA -0.560 57.630 58.200 -0.018 0.000 0.837 104 S CB 1.319 64.509 63.200 -0.017 0.000 1.124 104 S HN 0.073 nan 8.310 nan 0.000 0.465 105 A N 1.844 124.651 122.820 -0.022 0.000 1.883 105 A HA 0.203 4.522 4.320 -0.002 0.000 0.217 105 A C 2.375 179.941 177.584 -0.031 0.000 1.186 105 A CA 2.195 54.216 52.037 -0.026 0.000 0.624 105 A CB -1.708 17.282 19.000 -0.016 0.000 0.822 105 A HN 1.719 nan 8.150 nan 0.000 0.444 106 A N -0.541 122.262 122.820 -0.028 0.000 1.948 106 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 106 A C 2.037 179.588 177.584 -0.054 0.000 1.177 106 A CA 2.055 54.070 52.037 -0.037 0.000 0.636 106 A CB -0.578 18.402 19.000 -0.033 0.000 0.815 106 A HN 0.701 nan 8.150 nan 0.000 0.449 107 E N -0.459 119.711 120.200 -0.051 0.000 2.072 107 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 107 E C 1.780 178.328 176.600 -0.087 0.000 0.985 107 E CA 1.029 57.390 56.400 -0.066 0.000 0.801 107 E CB -0.111 29.563 29.700 -0.043 0.000 0.750 107 E HN 0.595 nan 8.360 nan 0.000 0.452 108 N N 0.767 119.426 118.700 -0.069 0.000 2.120 108 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 108 N C 1.847 177.308 175.510 -0.082 0.000 1.024 108 N CA 0.843 53.845 53.050 -0.080 0.000 0.852 108 N CB -0.120 38.320 38.487 -0.077 0.000 1.003 108 N HN 0.235 nan 8.380 nan 0.000 0.424 109 I N 1.434 121.976 120.570 -0.046 0.000 2.226 109 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 109 I C 2.340 178.417 176.117 -0.066 0.000 1.100 109 I CA 0.608 61.918 61.300 0.017 0.000 1.374 109 I CB -1.437 36.570 38.000 0.011 0.000 1.057 109 I HN -0.001 nan 8.210 nan 0.000 0.413 110 A N 0.591 123.336 122.820 -0.125 0.000 1.902 110 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 110 A C 2.397 179.824 177.584 -0.260 0.000 1.181 110 A CA 1.612 53.542 52.037 -0.179 0.000 0.623 110 A CB -0.519 18.381 19.000 -0.166 0.000 0.818 110 A HN 0.340 nan 8.150 nan 0.000 0.443 111 M N -0.804 118.594 119.600 -0.335 0.000 2.175 111 M HA -0.053 4.426 4.480 -0.002 0.000 0.264 111 M C 2.096 178.248 176.300 -0.246 0.000 1.063 111 M CA 1.194 56.134 55.300 -0.600 0.000 1.119 111 M CB -0.444 31.840 32.600 -0.527 0.000 1.377 111 M HN 0.363 nan 8.290 nan 0.000 0.415 112 L N -0.245 120.927 121.223 -0.084 0.000 2.083 112 L HA -0.208 4.130 4.340 -0.002 0.000 0.209 112 L C 2.614 179.704 176.870 0.367 0.000 1.083 112 L CA 0.937 55.812 54.840 0.058 0.000 0.752 112 L CB -0.601 41.404 42.059 -0.090 0.000 0.899 112 L HN 0.214 nan 8.230 nan 0.000 0.433 113 K N 0.530 121.028 120.400 0.163 0.000 2.057 113 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 113 K C 2.083 178.727 176.600 0.073 0.000 1.049 113 K CA 1.326 57.629 56.287 0.027 0.000 0.931 113 K CB -0.131 32.219 32.500 -0.250 0.000 0.714 113 K HN 0.329 nan 8.250 nan 0.000 0.440 114 K N 0.554 120.968 120.400 0.024 0.000 2.057 114 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 114 K C 2.265 178.986 176.600 0.202 0.000 1.049 114 K CA 1.058 57.402 56.287 0.095 0.000 0.931 114 K CB -0.150 32.392 32.500 0.071 0.000 0.714 114 K HN 0.069 nan 8.250 nan 0.000 0.440 115 I N 0.938 121.666 120.570 0.263 0.000 2.179 115 I HA -0.298 3.870 4.170 -0.002 0.000 0.242 115 I C 2.695 178.962 176.117 0.250 0.000 1.088 115 I CA 1.129 62.579 61.300 0.251 0.000 1.357 115 I CB -0.206 37.974 38.000 0.301 0.000 1.051 115 I HN 0.178 nan 8.210 nan 0.000 0.409 116 Q N 1.203 121.182 119.800 0.298 0.000 2.096 116 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 116 Q C 1.917 177.957 176.000 0.066 0.000 0.982 116 Q CA 1.809 57.676 55.803 0.107 0.000 0.850 116 Q CB -0.048 28.829 28.738 0.231 0.000 0.901 116 Q HN 0.323 nan 8.270 nan 0.000 0.422 117 E N 0.284 120.537 120.200 0.089 0.000 2.208 117 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 117 E C 0.816 177.448 176.600 0.053 0.000 0.988 117 E CA 0.764 57.195 56.400 0.053 0.000 0.828 117 E CB -0.491 29.233 29.700 0.041 0.000 0.763 117 E HN 0.469 nan 8.360 nan 0.000 0.478 118 S N 0.608 116.357 115.700 0.080 0.000 2.626 118 S HA 0.077 4.546 4.470 -0.002 0.000 0.257 118 S C 0.599 175.242 174.600 0.072 0.000 1.288 118 S CA -0.480 57.766 58.200 0.077 0.000 0.980 118 S CB 0.709 63.962 63.200 0.089 0.000 0.975 118 S HN -0.123 nan 8.310 nan 0.000 0.577 119 D N -0.259 120.183 120.400 0.070 0.000 2.325 119 D HA 0.160 4.799 4.640 -0.002 0.000 0.225 119 D C -0.125 176.222 176.300 0.078 0.000 1.096 119 D CA -0.023 54.005 54.000 0.047 0.000 0.844 119 D CB -0.452 40.363 40.800 0.026 0.000 0.925 119 D HN 0.489 nan 8.370 nan 0.000 0.513 120 F N 2.663 122.585 119.950 -0.046 0.000 2.593 120 F HA -0.076 4.450 4.527 -0.002 0.000 0.393 120 F C 1.466 177.235 175.800 -0.052 0.000 1.037 120 F CA -0.297 57.673 58.000 -0.050 0.000 1.195 120 F CB 0.620 39.578 39.000 -0.069 0.000 1.034 120 F HN -0.200 nan 8.300 nan 0.000 0.552 121 S N 3.187 118.537 115.700 -0.583 0.000 2.554 121 S HA 0.386 4.854 4.470 -0.002 0.000 0.226 121 S C 0.884 175.019 174.600 -0.776 0.000 0.980 121 S CA -0.051 57.828 58.200 -0.535 0.000 0.939 121 S CB -0.357 62.673 63.200 -0.284 0.000 0.832 121 S HN 0.777 nan 8.310 nan 0.000 0.486 122 G N 1.415 109.232 108.800 -1.638 0.000 2.509 122 G HA2 0.643 4.602 3.960 -0.002 0.000 0.269 122 G HA3 0.643 4.602 3.960 -0.002 0.000 0.269 122 G C -0.434 174.073 174.900 -0.655 0.000 1.416 122 G CA -1.010 43.425 45.100 -1.108 0.000 1.052 122 G HN 0.411 nan 8.290 nan 0.000 0.542 123 I N -0.205 120.241 120.570 -0.206 0.000 2.412 123 I HA 0.325 4.494 4.170 -0.002 0.000 0.296 123 I C -0.160 176.169 176.117 0.352 0.000 0.987 123 I CA -0.389 60.882 61.300 -0.048 0.000 1.180 123 I CB 2.259 39.942 38.000 -0.528 0.000 1.340 123 I HN 0.209 nan 8.210 nan 0.000 0.455 124 T N 4.499 119.298 114.554 0.408 0.000 2.855 124 T HA 0.310 4.659 4.350 -0.002 0.000 0.281 124 T C -0.576 174.299 174.700 0.291 0.000 1.007 124 T CA -0.586 61.765 62.100 0.418 0.000 1.009 124 T CB 1.526 70.608 68.868 0.357 0.000 0.983 124 T HN 0.551 nan 8.240 nan 0.000 0.455 125 E N 2.474 122.854 120.200 0.300 0.000 2.185 125 E HA 0.429 4.778 4.350 -0.002 0.000 0.261 125 E C -1.348 175.304 176.600 0.086 0.000 0.879 125 E CA -0.839 55.684 56.400 0.204 0.000 0.756 125 E CB 0.882 30.807 29.700 0.374 0.000 1.152 125 E HN 0.323 nan 8.360 nan 0.000 0.416 126 L N 5.442 126.645 121.223 -0.033 0.000 2.260 126 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 126 L C -0.679 176.172 176.870 -0.031 0.000 1.057 126 L CA -0.313 54.488 54.840 -0.065 0.000 0.811 126 L CB 0.757 42.716 42.059 -0.167 0.000 1.184 126 L HN 0.443 nan 8.230 nan 0.000 0.429 127 N N 5.483 124.179 118.700 -0.007 0.000 2.402 127 N HA 0.148 4.886 4.740 -0.002 0.000 0.252 127 N C -0.245 175.250 175.510 -0.024 0.000 1.118 127 N CA 0.050 53.098 53.050 -0.003 0.000 0.945 127 N CB 0.347 38.838 38.487 0.007 0.000 1.147 127 N HN 0.756 nan 8.380 nan 0.000 0.495 128 L N 2.179 123.384 121.223 -0.030 0.000 2.928 128 L HA 0.203 4.542 4.340 -0.002 0.000 0.246 128 L C 0.612 177.436 176.870 -0.077 0.000 1.239 128 L CA -0.112 54.703 54.840 -0.042 0.000 1.035 128 L CB -0.089 41.956 42.059 -0.024 0.000 1.360 128 L HN 0.534 nan 8.230 nan 0.000 0.529 129 S N -3.099 112.555 115.700 -0.077 0.000 3.067 129 S HA 0.031 4.500 4.470 -0.002 0.000 0.253 129 S C 0.130 174.684 174.600 -0.078 0.000 0.942 129 S CA -0.529 57.596 58.200 -0.125 0.000 1.197 129 S CB -0.444 62.666 63.200 -0.150 0.000 1.143 129 S HN 0.263 nan 8.310 nan 0.000 0.638 130 C N 5.800 125.076 119.300 -0.040 0.000 2.648 130 C HA 0.371 4.830 4.460 -0.002 0.000 0.406 130 C C -1.325 173.660 174.990 -0.009 0.000 1.406 130 C CA -0.947 58.063 59.018 -0.013 0.000 1.610 130 C CB 0.309 28.047 27.740 -0.003 0.000 2.451 130 C HN 0.484 nan 8.230 nan 0.000 0.608 131 P HA 0.137 nan 4.420 nan 0.000 0.263 131 P C -0.051 177.274 177.300 0.041 0.000 1.448 131 P CA 0.543 63.660 63.100 0.029 0.000 0.983 131 P CB 0.025 31.754 31.700 0.049 0.000 1.481 132 N N 0.173 118.894 118.700 0.034 0.000 2.238 132 N HA 0.106 4.845 4.740 -0.002 0.000 0.235 132 N C 0.008 175.535 175.510 0.029 0.000 1.209 132 N CA 0.037 53.111 53.050 0.040 0.000 0.879 132 N CB 1.574 40.089 38.487 0.047 0.000 1.136 132 N HN 0.054 nan 8.380 nan 0.000 0.517 133 V N -0.253 119.672 119.914 0.020 0.000 2.318 133 V HA 0.482 4.601 4.120 -0.002 0.000 0.271 133 V C -2.605 173.493 176.094 0.008 0.000 1.030 133 V CA -2.666 59.642 62.300 0.013 0.000 0.844 133 V CB 0.955 32.783 31.823 0.009 0.000 1.015 133 V HN -0.173 nan 8.190 nan 0.000 0.460 134 P HA 0.169 nan 4.420 nan 0.000 0.258 134 P C 1.213 178.509 177.300 -0.007 0.000 1.172 134 P CA 1.967 65.065 63.100 -0.003 0.000 0.762 134 P CB 0.586 32.286 31.700 -0.001 0.000 0.764 135 G N 2.269 111.061 108.800 -0.014 0.000 2.184 135 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.264 135 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.264 135 G C 0.145 175.040 174.900 -0.009 0.000 0.975 135 G CA -0.131 44.961 45.100 -0.013 0.000 0.642 135 G HN 0.608 nan 8.290 nan 0.000 0.536 136 E N 1.429 121.626 120.200 -0.005 0.000 2.183 136 E HA 0.360 4.709 4.350 -0.002 0.000 0.250 136 E C -2.451 174.149 176.600 0.000 0.000 0.901 136 E CA -2.181 54.217 56.400 -0.003 0.000 0.741 136 E CB 2.096 31.794 29.700 -0.003 0.000 1.182 136 E HN 0.277 nan 8.360 nan 0.000 0.425 137 P HA 0.001 nan 4.420 nan 0.000 0.272 137 P C -0.780 176.524 177.300 0.006 0.000 1.240 137 P CA -0.204 62.907 63.100 0.019 0.000 0.791 137 P CB 0.746 32.462 31.700 0.027 0.000 0.978 138 Q N 0.893 120.697 119.800 0.007 0.000 2.300 138 Q HA 0.041 4.380 4.340 -0.002 0.000 0.262 138 Q C 1.167 177.115 176.000 -0.086 0.000 1.109 138 Q CA -0.360 55.388 55.803 -0.092 0.000 0.905 138 Q CB 0.260 28.839 28.738 -0.266 0.000 1.280 138 Q HN 0.302 nan 8.270 nan 0.000 0.426 139 L N 3.659 124.845 121.223 -0.062 0.000 2.051 139 L HA -0.269 4.070 4.340 -0.002 0.000 0.214 139 L C 1.849 178.710 176.870 -0.015 0.000 1.076 139 L CA 2.492 57.314 54.840 -0.030 0.000 0.758 139 L CB -0.561 41.485 42.059 -0.023 0.000 0.890 139 L HN 0.789 nan 8.230 nan 0.000 0.433 140 A N -2.452 120.337 122.820 -0.053 0.000 2.248 140 A HA -0.143 4.176 4.320 -0.002 0.000 0.210 140 A C 1.368 179.040 177.584 0.146 0.000 1.174 140 A CA 0.832 52.905 52.037 0.059 0.000 0.750 140 A CB -0.832 18.194 19.000 0.044 0.000 0.780 140 A HN 0.581 nan 8.150 nan 0.000 0.478 141 Y N -0.749 119.533 120.300 -0.029 0.000 2.457 141 Y HA 0.177 4.726 4.550 -0.001 0.000 0.263 141 Y C 0.373 175.976 175.900 -0.495 0.000 1.164 141 Y CA -0.932 57.042 58.100 -0.211 0.000 1.274 141 Y CB 0.380 38.762 38.460 -0.130 0.000 1.097 141 Y HN 0.268 nan 8.280 nan 0.000 0.523 142 D N -0.125 120.178 120.400 -0.162 0.000 2.477 142 D HA 0.100 4.739 4.640 -0.002 0.000 0.239 142 D C 0.534 176.790 176.300 -0.074 0.000 1.102 142 D CA -0.291 53.599 54.000 -0.183 0.000 0.901 142 D CB -0.001 40.770 40.800 -0.050 0.000 1.026 142 D HN -0.075 nan 8.370 nan 0.000 0.515 143 F N 1.543 121.533 119.950 0.067 0.000 2.126 143 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 143 F C 2.340 178.177 175.800 0.062 0.000 1.096 143 F CA 0.812 58.847 58.000 0.058 0.000 1.255 143 F CB -0.550 38.464 39.000 0.024 0.000 0.997 143 F HN 0.425 nan 8.300 nan 0.000 0.479 144 E N 0.293 120.618 120.200 0.209 0.000 2.031 144 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 144 E C 2.390 179.058 176.600 0.113 0.000 0.994 144 E CA 1.111 57.596 56.400 0.142 0.000 0.800 144 E CB -0.215 29.543 29.700 0.096 0.000 0.752 144 E HN 0.284 nan 8.360 nan 0.000 0.447 145 A N 0.149 123.019 122.820 0.082 0.000 1.933 145 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 145 A C 2.350 179.976 177.584 0.071 0.000 1.175 145 A CA 1.928 54.001 52.037 0.060 0.000 0.628 145 A CB -0.814 18.205 19.000 0.033 0.000 0.814 145 A HN 0.314 nan 8.150 nan 0.000 0.444 146 T N -0.598 114.018 114.554 0.104 0.000 2.737 146 T HA -0.142 4.207 4.350 -0.002 0.000 0.265 146 T C 1.885 176.659 174.700 0.123 0.000 1.038 146 T CA 1.569 63.735 62.100 0.110 0.000 1.144 146 T CB -0.194 68.779 68.868 0.176 0.000 0.866 146 T HN 0.738 nan 8.240 nan 0.000 0.434 147 E N 0.987 121.296 120.200 0.182 0.000 2.077 147 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 147 E C 2.241 178.959 176.600 0.196 0.000 0.989 147 E CA 1.109 57.657 56.400 0.246 0.000 0.800 147 E CB -0.057 29.784 29.700 0.234 0.000 0.746 147 E HN 0.387 nan 8.360 nan 0.000 0.452 148 K N 0.264 120.742 120.400 0.130 0.000 2.057 148 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 148 K C 2.287 178.919 176.600 0.053 0.000 1.049 148 K CA 1.267 57.611 56.287 0.096 0.000 0.931 148 K CB -0.178 32.365 32.500 0.072 0.000 0.714 148 K HN 0.182 nan 8.250 nan 0.000 0.440 149 L N 1.582 122.815 121.223 0.018 0.000 2.017 149 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 149 L C 1.993 178.789 176.870 -0.124 0.000 1.073 149 L CA 1.526 56.343 54.840 -0.038 0.000 0.745 149 L CB -0.419 41.611 42.059 -0.049 0.000 0.894 149 L HN 0.222 nan 8.230 nan 0.000 0.432 150 L N -0.687 120.428 121.223 -0.180 0.000 2.083 150 L HA -0.231 4.107 4.340 -0.002 0.000 0.209 150 L C 2.608 179.215 176.870 -0.438 0.000 1.083 150 L CA 1.385 55.957 54.840 -0.447 0.000 0.752 150 L CB -0.618 41.039 42.059 -0.669 0.000 0.899 150 L HN 0.291 nan 8.230 nan 0.000 0.433 151 K N -0.004 120.337 120.400 -0.098 0.000 2.057 151 K HA -0.248 4.071 4.320 -0.002 0.000 0.207 151 K C 2.050 178.703 176.600 0.088 0.000 1.049 151 K CA 1.690 58.084 56.287 0.179 0.000 0.931 151 K CB -0.090 32.575 32.500 0.276 0.000 0.714 151 K HN 0.320 nan 8.250 nan 0.000 0.440 152 E N 0.806 121.023 120.200 0.029 0.000 2.072 152 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 152 E C 1.907 178.497 176.600 -0.017 0.000 0.985 152 E CA 0.939 57.377 56.400 0.064 0.000 0.801 152 E CB 0.150 29.897 29.700 0.079 0.000 0.750 152 E HN -0.006 nan 8.360 nan 0.000 0.452 153 V N 0.498 120.257 119.914 -0.259 0.000 2.287 153 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 153 V C 1.829 177.360 176.094 -0.938 0.000 1.053 153 V CA 1.755 63.626 62.300 -0.715 0.000 1.027 153 V CB -0.571 30.737 31.823 -0.858 0.000 0.646 153 V HN 0.319 nan 8.190 nan 0.000 0.447 154 F N 0.909 120.643 119.950 -0.359 0.000 2.816 154 F HA -0.015 4.510 4.527 -0.002 0.000 0.302 154 F C 2.297 178.039 175.800 -0.097 0.000 1.178 154 F CA 1.084 58.958 58.000 -0.210 0.000 1.421 154 F CB -1.059 37.886 39.000 -0.092 0.000 1.114 154 F HN 0.293 nan 8.300 nan 0.000 0.573 155 T N -3.306 111.272 114.554 0.040 0.000 3.113 155 T HA -0.050 4.299 4.350 -0.002 0.000 0.256 155 T C 1.181 176.008 174.700 0.211 0.000 1.131 155 T CA 0.872 63.065 62.100 0.156 0.000 1.074 155 T CB -0.588 68.401 68.868 0.202 0.000 0.944 155 T HN 0.384 nan 8.240 nan 0.000 0.516 156 F N -1.929 118.073 119.950 0.088 0.000 2.839 156 F HA 0.545 5.071 4.527 -0.002 0.000 0.355 156 F C -0.069 175.782 175.800 0.085 0.000 0.904 156 F CA -1.766 56.276 58.000 0.070 0.000 1.098 156 F CB 0.181 39.211 39.000 0.050 0.000 0.982 156 F HN 0.011 nan 8.300 nan 0.000 0.600 157 F N 3.902 123.404 119.950 -0.748 0.000 2.438 157 F HA 0.394 4.920 4.527 -0.002 0.000 0.360 157 F C 1.443 177.151 175.800 -0.153 0.000 1.118 157 F CA 0.235 57.972 58.000 -0.439 0.000 1.164 157 F CB 1.247 39.801 39.000 -0.742 0.000 1.131 157 F HN 0.234 nan 8.300 nan 0.000 0.527 158 T N 1.193 115.513 114.554 -0.390 0.000 3.023 158 T HA 0.261 4.610 4.350 -0.002 0.000 0.253 158 T C 0.638 175.164 174.700 -0.290 0.000 1.038 158 T CA -0.239 61.737 62.100 -0.207 0.000 0.962 158 T CB -0.124 68.665 68.868 -0.132 0.000 1.018 158 T HN 0.374 nan 8.240 nan 0.000 0.521 159 K N 2.041 122.035 120.400 -0.677 0.000 2.107 159 K HA 0.411 4.730 4.320 -0.002 0.000 0.251 159 K C -2.803 173.756 176.600 -0.068 0.000 1.012 159 K CA -2.249 53.778 56.287 -0.433 0.000 0.920 159 K CB 0.080 32.244 32.500 -0.561 0.000 1.033 159 K HN 0.017 nan 8.250 nan 0.000 0.478 160 P HA -0.046 nan 4.420 nan 0.000 0.260 160 P C -1.255 176.199 177.300 0.257 0.000 1.185 160 P CA 0.194 63.358 63.100 0.106 0.000 0.763 160 P CB 0.335 32.045 31.700 0.016 0.000 0.776 161 L N 4.031 125.389 121.223 0.225 0.000 2.436 161 L HA 0.818 5.156 4.340 -0.002 0.000 0.268 161 L C -0.225 176.561 176.870 -0.140 0.000 0.974 161 L CA -0.183 54.725 54.840 0.114 0.000 0.826 161 L CB 2.016 44.130 42.059 0.092 0.000 1.291 161 L HN 0.475 nan 8.230 nan 0.000 0.406 162 G N 2.776 111.290 108.800 -0.477 0.000 2.569 162 G HA2 0.674 4.633 3.960 -0.002 0.000 0.300 162 G HA3 0.674 4.633 3.960 -0.002 0.000 0.300 162 G C -1.489 173.082 174.900 -0.549 0.000 1.269 162 G CA -0.359 44.045 45.100 -1.159 0.000 0.959 162 G HN 0.941 nan 8.290 nan 0.000 0.478 163 V N -1.590 118.104 119.914 -0.366 0.000 2.540 163 V HA 0.771 4.890 4.120 -0.002 0.000 0.302 163 V C -0.535 175.552 176.094 -0.012 0.000 1.035 163 V CA -1.505 60.717 62.300 -0.130 0.000 0.873 163 V CB 1.563 33.340 31.823 -0.076 0.000 0.992 163 V HN 0.637 nan 8.190 nan 0.000 0.428 164 K N 4.691 125.110 120.400 0.033 0.000 2.262 164 K HA 0.653 4.971 4.320 -0.002 0.000 0.282 164 K C -0.948 175.676 176.600 0.040 0.000 1.066 164 K CA -0.233 56.101 56.287 0.077 0.000 0.901 164 K CB 0.424 32.969 32.500 0.076 0.000 1.089 164 K HN 0.866 nan 8.250 nan 0.000 0.476 165 L N 6.742 128.002 121.223 0.063 0.000 2.334 165 L HA 0.631 4.970 4.340 -0.002 0.000 0.272 165 L C -1.952 174.891 176.870 -0.044 0.000 1.020 165 L CA -2.416 52.450 54.840 0.044 0.000 0.812 165 L CB 1.842 44.011 42.059 0.183 0.000 1.264 165 L HN 0.633 nan 8.230 nan 0.000 0.439 166 P HA 0.261 nan 4.420 nan 0.000 0.278 166 P C -2.794 174.268 177.300 -0.397 0.000 1.266 166 P CA -1.978 60.920 63.100 -0.336 0.000 0.807 166 P CB 0.337 31.604 31.700 -0.722 0.000 1.094 167 P HA 0.195 nan 4.420 nan 0.000 0.279 167 P C -1.100 175.819 177.300 -0.636 0.000 1.239 167 P CA 0.239 63.140 63.100 -0.332 0.000 0.789 167 P CB 0.295 31.862 31.700 -0.221 0.000 0.933 168 Y N 0.847 120.909 120.300 -0.397 0.000 2.487 168 Y HA 0.408 4.957 4.550 -0.002 0.000 0.337 168 Y C 0.835 176.266 175.900 -0.783 0.000 1.076 168 Y CA -0.408 57.403 58.100 -0.483 0.000 1.115 168 Y CB 1.259 39.207 38.460 -0.852 0.000 1.235 168 Y HN 0.231 nan 8.280 nan 0.000 0.468 169 F N -0.636 119.396 119.950 0.136 0.000 2.772 169 F HA 0.265 4.791 4.527 -0.001 0.000 0.316 169 F C -0.264 175.571 175.800 0.059 0.000 1.114 169 F CA -0.370 57.707 58.000 0.127 0.000 1.191 169 F CB 0.835 39.889 39.000 0.091 0.000 1.065 169 F HN 0.308 nan 8.300 nan 0.000 0.534 170 D N 0.416 120.854 120.400 0.062 0.000 2.896 170 D HA 0.358 4.997 4.640 -0.002 0.000 0.241 170 D C 0.896 177.174 176.300 -0.037 0.000 1.188 170 D CA -0.273 53.673 54.000 -0.088 0.000 0.879 170 D CB 1.900 42.418 40.800 -0.470 0.000 1.553 170 D HN -0.010 nan 8.370 nan 0.000 0.515 171 L N 2.524 123.806 121.223 0.097 0.000 2.079 171 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 171 L C 2.370 179.287 176.870 0.079 0.000 1.081 171 L CA 0.795 55.747 54.840 0.187 0.000 0.752 171 L CB -0.294 41.821 42.059 0.093 0.000 0.896 171 L HN 0.356 nan 8.230 nan 0.000 0.433 172 V N -0.372 119.527 119.914 -0.025 0.000 2.490 172 V HA -0.311 3.807 4.120 -0.002 0.000 0.250 172 V C 2.294 178.385 176.094 -0.005 0.000 1.061 172 V CA 1.862 64.151 62.300 -0.018 0.000 1.064 172 V CB -0.467 31.348 31.823 -0.013 0.000 0.670 172 V HN 0.518 nan 8.190 nan 0.000 0.461 173 H N -1.670 117.314 119.070 -0.143 0.000 2.389 173 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 173 H C 2.169 177.161 175.328 -0.559 0.000 1.081 173 H CA 1.674 57.522 56.048 -0.333 0.000 1.345 173 H CB -0.100 29.572 29.762 -0.150 0.000 1.393 173 H HN 0.498 nan 8.280 nan 0.000 0.520 174 F N 1.243 121.061 119.950 -0.221 0.000 2.186 174 F HA -0.174 4.351 4.527 -0.002 0.000 0.299 174 F C 2.122 177.772 175.800 -0.251 0.000 1.090 174 F CA 1.011 58.770 58.000 -0.402 0.000 1.307 174 F CB -0.213 38.527 39.000 -0.434 0.000 1.019 174 F HN 0.125 nan 8.300 nan 0.000 0.489 175 D N 0.285 120.684 120.400 -0.001 0.000 2.097 175 D HA -0.152 4.487 4.640 -0.002 0.000 0.195 175 D C 2.525 178.770 176.300 -0.091 0.000 0.989 175 D CA 1.315 55.298 54.000 -0.028 0.000 0.827 175 D CB -0.454 40.330 40.800 -0.027 0.000 0.966 175 D HN 0.234 nan 8.370 nan 0.000 0.456 176 I N 0.435 120.880 120.570 -0.208 0.000 2.179 176 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 176 I C 2.468 178.388 176.117 -0.328 0.000 1.088 176 I CA 0.760 61.856 61.300 -0.339 0.000 1.357 176 I CB -0.160 37.443 38.000 -0.661 0.000 1.051 176 I HN -0.009 nan 8.210 nan 0.000 0.409 177 M N 0.481 119.861 119.600 -0.367 0.000 2.117 177 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 177 M C 2.536 178.899 176.300 0.104 0.000 1.065 177 M CA 2.036 57.267 55.300 -0.116 0.000 1.114 177 M CB -1.180 31.400 32.600 -0.033 0.000 1.361 177 M HN 0.300 nan 8.290 nan 0.000 0.408 178 A N -0.576 122.360 122.820 0.193 0.000 1.902 178 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 178 A C 2.099 179.719 177.584 0.060 0.000 1.181 178 A CA 2.013 54.176 52.037 0.209 0.000 0.623 178 A CB -0.799 18.327 19.000 0.211 0.000 0.818 178 A HN 0.613 nan 8.150 nan 0.000 0.443 179 E N -0.202 119.997 120.200 -0.001 0.000 2.077 179 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 179 E C 1.869 178.430 176.600 -0.065 0.000 0.989 179 E CA 1.322 57.696 56.400 -0.044 0.000 0.800 179 E CB -0.219 29.444 29.700 -0.061 0.000 0.746 179 E HN 0.681 nan 8.360 nan 0.000 0.452 180 I N 0.708 121.258 120.570 -0.033 0.000 2.163 180 I HA -0.287 3.882 4.170 -0.002 0.000 0.240 180 I C 2.392 178.525 176.117 0.027 0.000 1.081 180 I CA 0.921 62.225 61.300 0.005 0.000 1.353 180 I CB -0.208 37.851 38.000 0.100 0.000 1.054 180 I HN 0.199 nan 8.210 nan 0.000 0.407 181 L N 0.380 121.664 121.223 0.101 0.000 2.093 181 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 181 L C 2.042 178.930 176.870 0.031 0.000 1.085 181 L CA 0.993 55.930 54.840 0.162 0.000 0.755 181 L CB -0.780 41.334 42.059 0.091 0.000 0.904 181 L HN 0.306 nan 8.230 nan 0.000 0.435 182 N N 0.585 119.256 118.700 -0.048 0.000 2.519 182 N HA -0.188 4.551 4.740 -0.002 0.000 0.186 182 N C 1.750 177.140 175.510 -0.201 0.000 1.062 182 N CA 0.923 53.917 53.050 -0.093 0.000 0.910 182 N CB -0.098 38.348 38.487 -0.067 0.000 0.958 182 N HN 0.618 nan 8.380 nan 0.000 0.445 183 Q N -0.999 118.571 119.800 -0.385 0.000 2.425 183 Q HA 0.059 4.398 4.340 -0.002 0.000 0.204 183 Q C -0.460 175.141 176.000 -0.666 0.000 0.933 183 Q CA 0.349 55.823 55.803 -0.548 0.000 0.939 183 Q CB 0.080 28.401 28.738 -0.695 0.000 1.044 183 Q HN 0.037 nan 8.270 nan 0.000 0.513 184 F N 1.816 121.615 119.950 -0.253 0.000 2.523 184 F HA 0.419 4.945 4.527 -0.002 0.000 0.329 184 F C -2.048 173.416 175.800 -0.560 0.000 1.061 184 F CA -3.223 54.452 58.000 -0.542 0.000 0.967 184 F CB 1.118 39.681 39.000 -0.728 0.000 1.218 184 F HN -0.136 nan 8.300 nan 0.000 0.480 185 P HA 0.149 nan 4.420 nan 0.000 0.220 185 P C -0.443 176.727 177.300 -0.218 0.000 1.778 185 P CA 0.321 63.238 63.100 -0.305 0.000 0.912 185 P CB -0.111 31.462 31.700 -0.213 0.000 1.861 186 L N 0.230 121.353 121.223 -0.167 0.000 2.426 186 L HA 0.086 4.424 4.340 -0.002 0.000 0.271 186 L C 1.911 178.804 176.870 0.038 0.000 1.169 186 L CA 0.223 55.091 54.840 0.046 0.000 0.836 186 L CB 0.337 42.438 42.059 0.070 0.000 1.112 186 L HN 0.015 nan 8.230 nan 0.000 0.465 187 T N 1.300 115.890 114.554 0.061 0.000 2.937 187 T HA 0.024 4.373 4.350 -0.002 0.000 0.260 187 T C -0.516 174.272 174.700 0.147 0.000 1.051 187 T CA 1.031 63.165 62.100 0.057 0.000 1.141 187 T CB 0.026 68.950 68.868 0.095 0.000 0.879 187 T HN 0.613 nan 8.240 nan 0.000 0.459 188 Y N -2.044 118.303 120.300 0.078 0.000 2.713 188 Y HA 0.658 5.207 4.550 -0.002 0.000 0.335 188 Y C -1.971 174.012 175.900 0.137 0.000 1.222 188 Y CA -1.754 56.433 58.100 0.145 0.000 1.061 188 Y CB 0.878 39.542 38.460 0.340 0.000 1.314 188 Y HN -0.283 nan 8.280 nan 0.000 0.453 189 V N 2.534 122.676 119.914 0.380 0.000 2.604 189 V HA 0.446 4.565 4.120 -0.002 0.000 0.305 189 V C -1.128 175.197 176.094 0.385 0.000 1.043 189 V CA -0.764 61.645 62.300 0.182 0.000 0.888 189 V CB 1.762 33.531 31.823 -0.091 0.000 0.995 189 V HN 0.763 nan 8.190 nan 0.000 0.429 190 N N 2.714 121.611 118.700 0.328 0.000 2.476 190 N HA 0.391 5.130 4.740 -0.002 0.000 0.257 190 N C -1.025 174.603 175.510 0.197 0.000 0.970 190 N CA -0.087 53.139 53.050 0.293 0.000 0.938 190 N CB 1.690 40.385 38.487 0.346 0.000 1.144 190 N HN 0.601 nan 8.380 nan 0.000 0.500 191 S N 1.834 117.661 115.700 0.210 0.000 2.478 191 S HA 0.648 5.117 4.470 -0.002 0.000 0.312 191 S C -0.247 174.475 174.600 0.204 0.000 1.094 191 S CA -0.669 57.676 58.200 0.242 0.000 1.081 191 S CB 1.173 64.603 63.200 0.384 0.000 1.007 191 S HN 0.446 nan 8.310 nan 0.000 0.475 192 V N 1.227 121.241 119.914 0.168 0.000 3.102 192 V HA 0.693 4.811 4.120 -0.002 0.000 0.312 192 V C -0.202 175.947 176.094 0.092 0.000 1.135 192 V CA -1.106 61.273 62.300 0.132 0.000 1.022 192 V CB 1.856 33.751 31.823 0.120 0.000 1.056 192 V HN 0.688 nan 8.190 nan 0.000 0.436 193 N N 0.681 119.415 118.700 0.057 0.000 2.364 193 N HA 0.320 5.059 4.740 -0.002 0.000 0.264 193 N C 0.314 175.862 175.510 0.064 0.000 1.263 193 N CA -0.009 53.068 53.050 0.046 0.000 0.959 193 N CB 1.395 39.887 38.487 0.008 0.000 1.204 193 N HN 0.931 nan 8.380 nan 0.000 0.550 194 S N 0.269 116.009 115.700 0.066 0.000 2.566 194 S HA 0.108 4.577 4.470 -0.002 0.000 0.280 194 S C 0.661 175.326 174.600 0.109 0.000 1.343 194 S CA -0.266 57.985 58.200 0.085 0.000 1.036 194 S CB 0.161 63.404 63.200 0.071 0.000 0.866 194 S HN 0.351 nan 8.310 nan 0.000 0.526 195 I N 2.463 123.114 120.570 0.134 0.000 2.505 195 I HA 0.106 4.275 4.170 -0.002 0.000 0.287 195 I C 1.313 177.509 176.117 0.132 0.000 1.104 195 I CA -0.141 61.273 61.300 0.189 0.000 1.387 195 I CB -0.135 37.977 38.000 0.188 0.000 1.404 195 I HN 0.702 nan 8.210 nan 0.000 0.528 196 G N 5.100 113.999 108.800 0.165 0.000 2.491 196 G HA2 0.002 3.960 3.960 -0.002 0.000 0.242 196 G HA3 0.002 3.960 3.960 -0.002 0.000 0.242 196 G C 0.438 175.411 174.900 0.121 0.000 1.266 196 G CA -0.318 44.863 45.100 0.136 0.000 0.844 196 G HN 0.851 nan 8.290 nan 0.000 0.571 197 N N -0.370 118.409 118.700 0.132 0.000 2.705 197 N HA -0.149 4.590 4.740 -0.002 0.000 0.255 197 N C 0.785 176.395 175.510 0.166 0.000 1.008 197 N CA 1.124 54.301 53.050 0.211 0.000 0.742 197 N CB -0.869 37.763 38.487 0.242 0.000 0.906 197 N HN 0.906 nan 8.380 nan 0.000 0.541 198 G N -0.492 108.321 108.800 0.022 0.000 2.522 198 G HA2 0.657 4.616 3.960 -0.002 0.000 0.304 198 G HA3 0.657 4.616 3.960 -0.002 0.000 0.304 198 G C -0.368 174.386 174.900 -0.243 0.000 1.210 198 G CA -0.450 44.585 45.100 -0.107 0.000 0.960 198 G HN 0.226 nan 8.290 nan 0.000 0.497 199 L N -0.776 120.261 121.223 -0.309 0.000 2.431 199 L HA 0.790 5.129 4.340 -0.002 0.000 0.266 199 L C -1.758 175.006 176.870 -0.177 0.000 0.978 199 L CA -0.987 53.623 54.840 -0.382 0.000 0.822 199 L CB 2.053 43.723 42.059 -0.648 0.000 1.310 199 L HN 0.448 nan 8.230 nan 0.000 0.409 200 F N 5.028 124.834 119.950 -0.240 0.000 2.540 200 F HA 0.759 5.286 4.527 -0.000 0.000 0.317 200 F C -1.023 174.700 175.800 -0.129 0.000 1.104 200 F CA -0.550 57.354 58.000 -0.160 0.000 0.913 200 F CB 1.431 40.355 39.000 -0.127 0.000 1.170 200 F HN 0.336 nan 8.300 nan 0.000 0.450 201 I N 4.273 124.408 120.570 -0.726 0.000 2.569 201 I HA 0.256 4.425 4.170 -0.002 0.000 0.296 201 I C -1.168 174.701 176.117 -0.413 0.000 1.028 201 I CA -0.909 60.145 61.300 -0.409 0.000 1.082 201 I CB 1.892 39.701 38.000 -0.319 0.000 1.264 201 I HN 0.437 nan 8.210 nan 0.000 0.429 202 D N 8.033 128.357 120.400 -0.127 0.000 2.428 202 D HA 0.202 4.841 4.640 -0.002 0.000 0.221 202 D C -1.618 174.639 176.300 -0.071 0.000 1.123 202 D CA -2.296 51.681 54.000 -0.039 0.000 0.869 202 D CB 1.556 42.378 40.800 0.037 0.000 1.032 202 D HN 0.211 nan 8.370 nan 0.000 0.506 203 P HA -0.175 nan 4.420 nan 0.000 0.218 203 P C 1.077 178.353 177.300 -0.040 0.000 1.148 203 P CA 0.844 63.899 63.100 -0.075 0.000 0.822 203 P CB 0.692 32.345 31.700 -0.078 0.000 0.784 204 E N 1.112 121.299 120.200 -0.022 0.000 2.047 204 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 204 E C 2.052 178.646 176.600 -0.009 0.000 0.987 204 E CA 1.717 58.111 56.400 -0.010 0.000 0.799 204 E CB -1.146 28.555 29.700 0.001 0.000 0.752 204 E HN 0.147 nan 8.360 nan 0.000 0.449 205 A N 0.025 122.841 122.820 -0.006 0.000 2.208 205 A HA 0.068 4.387 4.320 -0.002 0.000 0.209 205 A C 0.211 177.788 177.584 -0.011 0.000 1.161 205 A CA 0.734 52.770 52.037 -0.003 0.000 0.782 205 A CB -0.382 18.621 19.000 0.006 0.000 0.816 205 A HN 0.369 nan 8.150 nan 0.000 0.477 206 E N -0.149 120.037 120.200 -0.023 0.000 2.360 206 E HA -0.152 4.196 4.350 -0.002 0.000 0.238 206 E C -0.557 176.027 176.600 -0.027 0.000 1.186 206 E CA 0.546 56.927 56.400 -0.032 0.000 0.719 206 E CB -1.834 27.852 29.700 -0.024 0.000 1.236 206 E HN 0.556 nan 8.360 nan 0.000 0.386 207 S N -1.073 114.611 115.700 -0.026 0.000 2.618 207 S HA 0.611 5.079 4.470 -0.002 0.000 0.277 207 S C 0.147 174.736 174.600 -0.018 0.000 1.138 207 S CA -0.548 57.643 58.200 -0.015 0.000 0.844 207 S CB 2.164 65.365 63.200 0.002 0.000 1.127 207 S HN 0.333 nan 8.310 nan 0.000 0.474 208 V N 0.100 120.009 119.914 -0.007 0.000 3.385 208 V HA 0.526 4.645 4.120 -0.002 0.000 0.301 208 V C 1.085 177.202 176.094 0.038 0.000 1.082 208 V CA 0.050 62.349 62.300 -0.001 0.000 1.085 208 V CB 0.508 32.331 31.823 -0.000 0.000 1.152 208 V HN 1.008 nan 8.190 nan 0.000 0.465 209 V N -0.546 119.408 119.914 0.067 0.000 3.528 209 V HA 0.456 4.575 4.120 -0.002 0.000 0.294 209 V C 0.555 176.667 176.094 0.030 0.000 1.404 209 V CA 0.571 62.912 62.300 0.068 0.000 1.065 209 V CB -0.928 30.967 31.823 0.120 0.000 0.904 209 V HN 0.878 nan 8.190 nan 0.000 0.435 210 I N -3.111 117.475 120.570 0.028 0.000 2.689 210 I HA 0.722 4.891 4.170 -0.002 0.000 0.299 210 I C 0.927 177.069 176.117 0.041 0.000 1.059 210 I CA -0.968 60.347 61.300 0.025 0.000 1.055 210 I CB 2.266 40.275 38.000 0.015 0.000 1.243 210 I HN -0.124 nan 8.210 nan 0.000 0.425 211 K N 3.705 124.130 120.400 0.040 0.000 2.031 211 K HA 0.243 4.562 4.320 -0.002 0.000 0.205 211 K C -1.714 174.916 176.600 0.050 0.000 1.049 211 K CA 1.069 57.381 56.287 0.042 0.000 0.939 211 K CB -1.113 31.409 32.500 0.035 0.000 0.717 211 K HN 0.598 nan 8.250 nan 0.000 0.438 212 P HA 0.067 nan 4.420 nan 0.000 0.272 212 P C -1.053 176.293 177.300 0.077 0.000 1.230 212 P CA 0.209 63.341 63.100 0.053 0.000 0.788 212 P CB 0.421 32.150 31.700 0.049 0.000 0.949 213 K N 0.881 121.318 120.400 0.062 0.000 3.071 213 K HA -0.242 4.076 4.320 -0.002 0.000 0.262 213 K C -0.212 176.477 176.600 0.147 0.000 0.977 213 K CA 0.840 57.166 56.287 0.066 0.000 0.721 213 K CB -1.844 30.699 32.500 0.073 0.000 1.293 213 K HN 0.554 nan 8.250 nan 0.000 0.475 214 D N -1.667 118.809 120.400 0.128 0.000 2.811 214 D HA -0.240 4.399 4.640 -0.002 0.000 0.231 214 D C 0.970 177.430 176.300 0.266 0.000 1.157 214 D CA 1.852 55.959 54.000 0.179 0.000 0.716 214 D CB -1.293 39.612 40.800 0.175 0.000 1.077 214 D HN 0.875 nan 8.370 nan 0.000 0.428 215 G N -1.160 107.756 108.800 0.194 0.000 2.195 215 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.246 215 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.246 215 G C 0.192 175.133 174.900 0.069 0.000 0.984 215 G CA 0.055 45.217 45.100 0.103 0.000 0.633 215 G HN 0.329 nan 8.290 nan 0.000 0.525 216 F N 1.641 121.591 119.950 0.000 0.000 2.456 216 F HA 0.579 5.105 4.527 -0.002 0.000 0.358 216 F C 1.121 176.919 175.800 -0.003 0.000 1.095 216 F CA 0.605 58.603 58.000 -0.004 0.000 1.216 216 F CB 1.556 40.553 39.000 -0.005 0.000 1.125 216 F HN 0.359 nan 8.300 nan 0.000 0.549 217 G N 0.948 109.813 108.800 0.109 0.000 2.649 217 G HA2 0.518 4.477 3.960 -0.002 0.000 0.290 217 G HA3 0.518 4.477 3.960 -0.002 0.000 0.290 217 G C -0.853 174.070 174.900 0.038 0.000 1.426 217 G CA -0.666 44.474 45.100 0.067 0.000 0.794 217 G HN 0.830 nan 8.290 nan 0.000 0.483 218 G N -0.381 108.442 108.800 0.038 0.000 2.406 218 G HA2 0.461 4.420 3.960 -0.002 0.000 0.251 218 G HA3 0.461 4.420 3.960 -0.002 0.000 0.251 218 G C -0.099 174.803 174.900 0.004 0.000 1.271 218 G CA -0.245 44.877 45.100 0.037 0.000 0.859 218 G HN 0.432 nan 8.290 nan 0.000 0.540 219 I N 1.870 122.442 120.570 0.002 0.000 2.359 219 I HA 0.551 4.719 4.170 -0.002 0.000 0.294 219 I C 0.846 176.999 176.117 0.059 0.000 0.987 219 I CA -0.336 60.949 61.300 -0.025 0.000 1.225 219 I CB 0.860 38.789 38.000 -0.117 0.000 1.366 219 I HN 0.552 nan 8.210 nan 0.000 0.466 220 G N 2.438 111.294 108.800 0.093 0.000 2.733 220 G HA2 0.756 4.715 3.960 -0.002 0.000 0.288 220 G HA3 0.756 4.715 3.960 -0.002 0.000 0.288 220 G C -0.289 174.717 174.900 0.177 0.000 1.373 220 G CA -0.224 44.953 45.100 0.129 0.000 0.895 220 G HN 1.028 nan 8.290 nan 0.000 0.479 221 G N -1.054 107.831 108.800 0.141 0.000 2.512 221 G HA2 0.312 4.270 3.960 -0.002 0.000 0.210 221 G HA3 0.312 4.270 3.960 -0.002 0.000 0.210 221 G C 1.315 176.276 174.900 0.102 0.000 1.295 221 G CA 0.882 46.045 45.100 0.105 0.000 0.934 221 G HN 1.956 nan 8.290 nan 0.000 0.554 222 A N -1.400 121.427 122.820 0.012 0.000 1.978 222 A HA 0.072 4.391 4.320 -0.002 0.000 0.220 222 A C 2.076 179.687 177.584 0.045 0.000 1.170 222 A CA 2.705 54.735 52.037 -0.011 0.000 0.636 222 A CB -0.646 18.291 19.000 -0.104 0.000 0.810 222 A HN 1.076 nan 8.150 nan 0.000 0.448 223 Y N 0.202 120.531 120.300 0.048 0.000 2.193 223 Y HA -0.200 4.348 4.550 -0.002 0.000 0.285 223 Y C 2.124 178.073 175.900 0.081 0.000 1.166 223 Y CA 1.644 59.779 58.100 0.059 0.000 1.181 223 Y CB -0.413 38.079 38.460 0.053 0.000 0.976 223 Y HN 0.565 nan 8.280 nan 0.000 0.520 224 I N -2.586 118.145 120.570 0.269 0.000 3.956 224 I HA 0.152 4.321 4.170 -0.002 0.000 0.333 224 I C 1.929 178.152 176.117 0.176 0.000 1.302 224 I CA 0.328 61.756 61.300 0.215 0.000 1.122 224 I CB -0.121 38.000 38.000 0.201 0.000 1.013 224 I HN -0.062 nan 8.210 nan 0.000 0.405 225 K N 2.114 122.605 120.400 0.151 0.000 2.063 225 K HA -0.066 4.253 4.320 -0.002 0.000 0.208 225 K C -0.552 176.096 176.600 0.080 0.000 1.048 225 K CA 1.918 58.281 56.287 0.125 0.000 0.928 225 K CB -0.844 31.719 32.500 0.104 0.000 0.713 225 K HN 0.304 nan 8.250 nan 0.000 0.442 226 P HA -0.116 nan 4.420 nan 0.000 0.215 226 P C 0.885 178.234 177.300 0.081 0.000 1.153 226 P CA 1.493 64.635 63.100 0.070 0.000 0.853 226 P CB 0.026 31.781 31.700 0.092 0.000 0.788 227 T N -0.862 113.770 114.554 0.131 0.000 2.777 227 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 227 T C 1.876 176.634 174.700 0.095 0.000 1.040 227 T CA 1.517 63.696 62.100 0.132 0.000 1.141 227 T CB -0.896 68.097 68.868 0.209 0.000 0.868 227 T HN 0.026 nan 8.240 nan 0.000 0.444 228 A N 1.420 124.311 122.820 0.118 0.000 1.877 228 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 228 A C 2.301 179.924 177.584 0.066 0.000 1.186 228 A CA 1.264 53.394 52.037 0.155 0.000 0.620 228 A CB -0.929 18.223 19.000 0.254 0.000 0.822 228 A HN 0.464 nan 8.150 nan 0.000 0.443 229 L N -0.774 120.392 121.223 -0.094 0.000 2.042 229 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 229 L C 3.109 179.919 176.870 -0.100 0.000 1.076 229 L CA 1.125 55.831 54.840 -0.224 0.000 0.749 229 L CB -0.616 41.303 42.059 -0.234 0.000 0.893 229 L HN 0.454 nan 8.230 nan 0.000 0.432 230 A N -0.002 122.790 122.820 -0.046 0.000 1.902 230 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 230 A C 2.110 179.615 177.584 -0.130 0.000 1.181 230 A CA 1.866 53.861 52.037 -0.070 0.000 0.623 230 A CB -0.640 18.360 19.000 -0.001 0.000 0.818 230 A HN 0.479 nan 8.150 nan 0.000 0.443 231 N N -0.051 118.671 118.700 0.037 0.000 2.142 231 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 231 N C 1.781 177.394 175.510 0.171 0.000 1.023 231 N CA 1.605 54.757 53.050 0.170 0.000 0.852 231 N CB -0.202 38.519 38.487 0.390 0.000 0.998 231 N HN 0.278 nan 8.380 nan 0.000 0.424 232 V N 1.643 121.658 119.914 0.168 0.000 2.295 232 V HA -0.224 3.894 4.120 -0.002 0.000 0.246 232 V C 2.510 178.671 176.094 0.112 0.000 1.049 232 V CA 1.555 63.971 62.300 0.193 0.000 1.024 232 V CB -0.420 31.491 31.823 0.148 0.000 0.648 232 V HN 0.204 nan 8.190 nan 0.000 0.447 233 R N 0.852 121.340 120.500 -0.021 0.000 2.066 233 R HA -0.057 4.281 4.340 -0.002 0.000 0.232 233 R C 2.174 178.421 176.300 -0.088 0.000 1.131 233 R CA 1.894 57.972 56.100 -0.037 0.000 0.955 233 R CB -1.043 29.201 30.300 -0.095 0.000 0.851 233 R HN 0.443 nan 8.270 nan 0.000 0.432 234 A N -0.623 121.985 122.820 -0.354 0.000 1.933 234 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 234 A C 2.009 179.339 177.584 -0.424 0.000 1.175 234 A CA 1.434 53.078 52.037 -0.655 0.000 0.628 234 A CB -0.704 17.250 19.000 -1.743 0.000 0.814 234 A HN 0.369 nan 8.150 nan 0.000 0.444 235 F N -2.192 117.686 119.950 -0.120 0.000 2.293 235 F HA -0.006 4.520 4.527 -0.002 0.000 0.297 235 F C 2.088 177.938 175.800 0.084 0.000 1.089 235 F CA 0.683 58.717 58.000 0.056 0.000 1.377 235 F CB -0.835 38.270 39.000 0.174 0.000 1.051 235 F HN 0.422 nan 8.300 nan 0.000 0.511 236 Y N 1.273 121.660 120.300 0.146 0.000 2.207 236 Y HA -0.248 4.300 4.550 -0.002 0.000 0.287 236 Y C 2.593 178.517 175.900 0.039 0.000 1.156 236 Y CA 1.992 60.142 58.100 0.083 0.000 1.182 236 Y CB -0.846 37.623 38.460 0.016 0.000 0.979 236 Y HN 0.101 nan 8.280 nan 0.000 0.521 237 T N -2.840 111.689 114.554 -0.042 0.000 3.129 237 T HA 0.150 4.498 4.350 -0.002 0.000 0.251 237 T C 1.563 176.206 174.700 -0.095 0.000 1.117 237 T CA 0.421 62.439 62.100 -0.135 0.000 1.034 237 T CB -0.042 68.782 68.868 -0.073 0.000 0.968 237 T HN 0.352 nan 8.240 nan 0.000 0.526 238 R N -0.419 120.065 120.500 -0.026 0.000 2.342 238 R HA 0.439 4.777 4.340 -0.002 0.000 0.204 238 R C 0.219 176.551 176.300 0.052 0.000 0.882 238 R CA -0.196 55.914 56.100 0.017 0.000 1.041 238 R CB 0.308 30.641 30.300 0.055 0.000 1.188 238 R HN 0.315 nan 8.270 nan 0.000 0.598 239 L N 3.314 124.592 121.223 0.092 0.000 2.417 239 L HA 0.155 4.494 4.340 -0.002 0.000 0.268 239 L C 0.311 177.181 176.870 0.000 0.000 1.158 239 L CA -0.370 54.516 54.840 0.076 0.000 0.819 239 L CB 0.653 42.785 42.059 0.121 0.000 1.112 239 L HN 0.095 nan 8.230 nan 0.000 0.458 240 K N 2.937 123.334 120.400 -0.006 0.000 2.355 240 K HA 0.135 4.454 4.320 -0.002 0.000 0.270 240 K C -1.899 174.689 176.600 -0.019 0.000 1.003 240 K CA -1.222 55.048 56.287 -0.029 0.000 0.957 240 K CB 0.337 32.815 32.500 -0.036 0.000 0.939 240 K HN 0.305 nan 8.250 nan 0.000 0.482 241 P HA -0.190 nan 4.420 nan 0.000 0.220 241 P C 0.259 177.564 177.300 0.009 0.000 1.144 241 P CA 1.356 64.450 63.100 -0.010 0.000 0.800 241 P CB 0.211 31.899 31.700 -0.020 0.000 0.772 242 E N -0.054 120.141 120.200 -0.008 0.000 2.204 242 E HA -0.015 4.333 4.350 -0.002 0.000 0.194 242 E C 0.926 177.526 176.600 0.001 0.000 0.989 242 E CA 0.583 56.975 56.400 -0.014 0.000 0.824 242 E CB -0.499 29.182 29.700 -0.031 0.000 0.756 242 E HN 0.399 nan 8.360 nan 0.000 0.477 243 I N 1.956 122.542 120.570 0.026 0.000 2.306 243 I HA 0.107 4.276 4.170 -0.002 0.000 0.288 243 I C 0.329 176.523 176.117 0.129 0.000 1.036 243 I CA -0.432 60.907 61.300 0.065 0.000 1.221 243 I CB 0.844 38.878 38.000 0.056 0.000 1.385 243 I HN -0.024 nan 8.210 nan 0.000 0.472 244 Q N 5.378 125.273 119.800 0.159 0.000 2.308 244 Q HA 0.616 4.955 4.340 -0.002 0.000 0.207 244 Q C -0.639 175.596 176.000 0.392 0.000 1.035 244 Q CA -0.537 55.427 55.803 0.267 0.000 1.008 244 Q CB 1.903 30.773 28.738 0.221 0.000 1.168 244 Q HN 0.535 nan 8.270 nan 0.000 0.565 245 I N 0.761 121.580 120.570 0.415 0.000 2.608 245 I HA 0.402 4.571 4.170 -0.002 0.000 0.295 245 I C -0.802 175.437 176.117 0.204 0.000 1.049 245 I CA -0.654 60.850 61.300 0.340 0.000 1.063 245 I CB 1.824 40.000 38.000 0.293 0.000 1.248 245 I HN 0.382 nan 8.210 nan 0.000 0.424 246 I N 3.909 124.551 120.570 0.120 0.000 2.378 246 I HA 0.407 4.575 4.170 -0.002 0.000 0.291 246 I C 0.460 176.571 176.117 -0.011 0.000 0.992 246 I CA -0.437 60.792 61.300 -0.119 0.000 1.154 246 I CB 1.803 39.643 38.000 -0.268 0.000 1.315 246 I HN 0.638 nan 8.210 nan 0.000 0.448 247 G N 3.929 112.685 108.800 -0.074 0.000 2.322 247 G HA2 0.603 4.562 3.960 -0.002 0.000 0.309 247 G HA3 0.603 4.562 3.960 -0.002 0.000 0.309 247 G C -0.592 174.157 174.900 -0.251 0.000 1.121 247 G CA -0.101 44.977 45.100 -0.036 0.000 0.886 247 G HN 0.522 nan 8.290 nan 0.000 0.447 248 T N 0.073 114.567 114.554 -0.100 0.000 2.921 248 T HA 0.751 5.099 4.350 -0.002 0.000 0.297 248 T C -0.060 174.670 174.700 0.049 0.000 1.013 248 T CA 0.175 62.223 62.100 -0.087 0.000 0.990 248 T CB 1.845 70.711 68.868 -0.004 0.000 1.023 248 T HN 1.672 nan 8.240 nan 0.000 0.447 249 G N 0.559 109.389 108.800 0.050 0.000 2.952 249 G HA2 0.451 4.409 3.960 -0.002 0.000 0.431 249 G HA3 0.451 4.409 3.960 -0.002 0.000 0.431 249 G C 0.555 175.592 174.900 0.229 0.000 1.325 249 G CA 0.015 45.214 45.100 0.164 0.000 1.146 249 G HN 1.548 nan 8.290 nan 0.000 0.581 250 G N 0.327 109.222 108.800 0.157 0.000 2.179 250 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.257 250 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.257 250 G C 0.525 175.508 174.900 0.139 0.000 1.010 250 G CA 0.586 45.773 45.100 0.145 0.000 0.736 250 G HN 1.508 nan 8.290 nan 0.000 0.513 251 I N 0.367 121.004 120.570 0.111 0.000 2.322 251 I HA 0.329 4.498 4.170 -0.002 0.000 0.292 251 I C 1.134 177.279 176.117 0.047 0.000 1.060 251 I CA 0.238 61.599 61.300 0.102 0.000 1.309 251 I CB 1.271 39.311 38.000 0.068 0.000 1.415 251 I HN 0.362 nan 8.210 nan 0.000 0.492 252 E N 3.739 123.962 120.200 0.039 0.000 2.489 252 E HA 0.037 4.386 4.350 -0.002 0.000 0.208 252 E C 0.317 176.899 176.600 -0.031 0.000 0.814 252 E CA 0.175 56.565 56.400 -0.016 0.000 1.348 252 E CB 0.803 30.496 29.700 -0.012 0.000 1.334 252 E HN 0.694 nan 8.360 nan 0.000 0.672 253 T N -3.318 111.245 114.554 0.015 0.000 2.940 253 T HA 0.521 4.870 4.350 -0.002 0.000 0.288 253 T C 1.209 175.949 174.700 0.066 0.000 1.045 253 T CA -0.244 61.863 62.100 0.011 0.000 1.018 253 T CB 1.394 70.272 68.868 0.015 0.000 1.151 253 T HN 0.009 nan 8.240 nan 0.000 0.529 254 G N -0.602 108.231 108.800 0.055 0.000 2.432 254 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.219 254 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.219 254 G C 1.273 176.277 174.900 0.173 0.000 1.135 254 G CA 0.964 46.141 45.100 0.129 0.000 0.767 254 G HN 0.845 nan 8.290 nan 0.000 0.550 255 Q N 0.219 120.085 119.800 0.109 0.000 2.079 255 Q HA -0.129 4.209 4.340 -0.002 0.000 0.200 255 Q C 1.868 177.998 176.000 0.218 0.000 0.974 255 Q CA 1.543 57.428 55.803 0.136 0.000 0.840 255 Q CB -0.106 28.671 28.738 0.064 0.000 0.898 255 Q HN 0.371 nan 8.270 nan 0.000 0.430 256 D N 0.355 120.865 120.400 0.184 0.000 2.117 256 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 256 D C 1.732 178.218 176.300 0.310 0.000 0.987 256 D CA 1.333 55.464 54.000 0.218 0.000 0.829 256 D CB -0.233 40.681 40.800 0.189 0.000 0.961 256 D HN 0.392 nan 8.370 nan 0.000 0.460 257 A N 0.742 123.757 122.820 0.325 0.000 1.877 257 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 257 A C 2.111 179.903 177.584 0.346 0.000 1.186 257 A CA 1.022 53.275 52.037 0.359 0.000 0.620 257 A CB -1.060 18.251 19.000 0.518 0.000 0.822 257 A HN 0.213 nan 8.150 nan 0.000 0.443 258 F N 1.060 121.127 119.950 0.196 0.000 2.126 258 F HA -0.198 4.327 4.527 -0.002 0.000 0.299 258 F C 2.187 178.080 175.800 0.154 0.000 1.096 258 F CA 2.272 60.368 58.000 0.160 0.000 1.255 258 F CB -0.356 38.651 39.000 0.013 0.000 0.997 258 F HN 0.393 nan 8.300 nan 0.000 0.479 259 E N -1.180 119.111 120.200 0.151 0.000 2.077 259 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 259 E C 2.242 178.795 176.600 -0.078 0.000 0.989 259 E CA 1.351 57.745 56.400 -0.011 0.000 0.800 259 E CB -0.420 29.302 29.700 0.037 0.000 0.746 259 E HN 0.535 nan 8.360 nan 0.000 0.452 260 H N 0.394 119.457 119.070 -0.011 0.000 2.353 260 H HA -0.085 4.470 4.556 -0.002 0.000 0.300 260 H C 2.328 177.585 175.328 -0.119 0.000 1.090 260 H CA 1.141 57.163 56.048 -0.043 0.000 1.327 260 H CB -0.002 29.758 29.762 -0.004 0.000 1.383 260 H HN 0.153 nan 8.280 nan 0.000 0.508 261 L N 0.278 121.521 121.223 0.033 0.000 2.093 261 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 261 L C 2.713 179.419 176.870 -0.274 0.000 1.085 261 L CA 0.598 55.394 54.840 -0.074 0.000 0.755 261 L CB -0.396 41.712 42.059 0.082 0.000 0.904 261 L HN 0.176 nan 8.230 nan 0.000 0.435 262 L N -1.075 119.998 121.223 -0.250 0.000 2.131 262 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 262 L C 2.584 179.242 176.870 -0.354 0.000 1.092 262 L CA 0.998 55.655 54.840 -0.304 0.000 0.759 262 L CB -0.459 41.396 42.059 -0.341 0.000 0.903 262 L HN 0.437 nan 8.230 nan 0.000 0.435 263 C N -0.583 118.523 119.300 -0.323 0.000 2.446 263 C HA 0.091 4.550 4.460 -0.002 0.000 0.279 263 C C 1.850 176.487 174.990 -0.587 0.000 1.366 263 C CA 0.921 59.748 59.018 -0.319 0.000 1.763 263 C CB -0.682 26.931 27.740 -0.212 0.000 1.929 263 C HN 0.849 nan 8.230 nan 0.000 0.509 264 G N -1.150 107.165 108.800 -0.808 0.000 2.370 264 G HA2 0.154 4.113 3.960 -0.002 0.000 0.174 264 G HA3 0.154 4.113 3.960 -0.002 0.000 0.174 264 G C 0.095 174.709 174.900 -0.476 0.000 1.002 264 G CA 0.056 44.328 45.100 -1.380 0.000 0.730 264 G HN 0.736 nan 8.290 nan 0.000 0.497 265 A N 0.240 122.950 122.820 -0.184 0.000 2.445 265 A HA 0.674 4.993 4.320 -0.002 0.000 0.242 265 A C 1.317 178.963 177.584 0.104 0.000 1.075 265 A CA 1.585 53.638 52.037 0.026 0.000 0.777 265 A CB 0.527 19.552 19.000 0.041 0.000 1.013 265 A HN 0.477 nan 8.150 nan 0.000 0.493 266 T N 1.559 116.153 114.554 0.067 0.000 3.071 266 T HA 0.194 4.543 4.350 -0.002 0.000 0.239 266 T C 0.726 175.270 174.700 -0.259 0.000 0.997 266 T CA 0.437 62.522 62.100 -0.025 0.000 1.134 266 T CB -0.064 68.880 68.868 0.128 0.000 0.928 266 T HN 0.573 nan 8.240 nan 0.000 0.453 267 M N 1.377 120.696 119.600 -0.468 0.000 2.598 267 M HA 0.565 5.044 4.480 -0.002 0.000 0.317 267 M C -1.038 174.981 176.300 -0.467 0.000 1.201 267 M CA -0.792 54.117 55.300 -0.651 0.000 0.971 267 M CB 1.384 33.316 32.600 -1.113 0.000 1.657 267 M HN 0.069 nan 8.290 nan 0.000 0.470 268 L N 1.377 122.330 121.223 -0.450 0.000 2.410 268 L HA 0.488 4.827 4.340 -0.002 0.000 0.270 268 L C -0.536 176.221 176.870 -0.188 0.000 0.983 268 L CA -0.612 54.036 54.840 -0.320 0.000 0.822 268 L CB 2.216 44.078 42.059 -0.329 0.000 1.285 268 L HN 0.604 nan 8.230 nan 0.000 0.409 269 Q N 3.594 123.301 119.800 -0.154 0.000 2.342 269 Q HA 0.665 5.004 4.340 -0.002 0.000 0.267 269 Q C -1.127 174.879 176.000 0.010 0.000 1.038 269 Q CA -0.692 55.077 55.803 -0.056 0.000 0.832 269 Q CB 3.311 31.991 28.738 -0.098 0.000 1.323 269 Q HN 0.512 nan 8.270 nan 0.000 0.448 270 I N 1.133 121.751 120.570 0.079 0.000 2.389 270 I HA 0.356 4.525 4.170 -0.002 0.000 0.288 270 I C 0.543 176.685 176.117 0.042 0.000 0.999 270 I CA -0.346 60.978 61.300 0.040 0.000 1.129 270 I CB 1.671 39.653 38.000 -0.030 0.000 1.288 270 I HN 0.833 nan 8.210 nan 0.000 0.444 271 G N 2.928 111.756 108.800 0.047 0.000 2.534 271 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.224 271 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.224 271 G C 1.078 176.037 174.900 0.098 0.000 1.822 271 G CA 0.479 45.626 45.100 0.078 0.000 0.805 271 G HN 0.455 nan 8.290 nan 0.000 0.649 272 T N 2.183 116.800 114.554 0.106 0.000 2.653 272 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 272 T C 2.679 177.439 174.700 0.099 0.000 1.035 272 T CA 2.285 64.460 62.100 0.125 0.000 1.154 272 T CB -0.574 68.354 68.868 0.100 0.000 0.862 272 T HN 0.416 nan 8.240 nan 0.000 0.441 273 A N 0.880 123.721 122.820 0.035 0.000 1.933 273 A HA -0.011 4.307 4.320 -0.002 0.000 0.218 273 A C 2.246 179.797 177.584 -0.055 0.000 1.175 273 A CA 1.415 53.442 52.037 -0.017 0.000 0.628 273 A CB -0.686 18.278 19.000 -0.059 0.000 0.814 273 A HN 0.439 nan 8.150 nan 0.000 0.444 274 L N -1.220 119.961 121.223 -0.071 0.000 2.109 274 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 274 L C 2.277 179.136 176.870 -0.020 0.000 1.086 274 L CA 2.351 57.113 54.840 -0.130 0.000 0.760 274 L CB -0.769 41.208 42.059 -0.136 0.000 0.910 274 L HN 0.584 nan 8.230 nan 0.000 0.437 275 H N 0.340 119.383 119.070 -0.045 0.000 2.353 275 H HA -0.133 4.422 4.556 -0.002 0.000 0.300 275 H C 1.933 177.232 175.328 -0.048 0.000 1.090 275 H CA 1.965 57.974 56.048 -0.064 0.000 1.327 275 H CB 0.366 30.053 29.762 -0.124 0.000 1.383 275 H HN 0.416 nan 8.280 nan 0.000 0.508 276 K N -0.024 120.474 120.400 0.163 0.000 2.116 276 K HA -0.064 4.255 4.320 -0.002 0.000 0.203 276 K C 2.121 178.733 176.600 0.021 0.000 1.052 276 K CA 1.026 57.376 56.287 0.106 0.000 0.952 276 K CB 0.252 32.800 32.500 0.080 0.000 0.729 276 K HN 0.314 nan 8.250 nan 0.000 0.446 277 E N -0.037 120.145 120.200 -0.029 0.000 2.364 277 E HA 0.050 4.399 4.350 -0.002 0.000 0.196 277 E C 0.227 176.774 176.600 -0.088 0.000 0.990 277 E CA 0.355 56.713 56.400 -0.069 0.000 0.886 277 E CB 0.563 30.196 29.700 -0.112 0.000 0.866 277 E HN 0.304 nan 8.360 nan 0.000 0.493 278 G N 0.673 109.411 108.800 -0.102 0.000 2.756 278 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.678 278 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.678 278 G C -2.140 172.621 174.900 -0.231 0.000 1.349 278 G CA -0.396 44.631 45.100 -0.122 0.000 0.847 278 G HN 0.031 nan 8.290 nan 0.000 0.548 279 P HA -0.004 nan 4.420 nan 0.000 0.222 279 P C 1.999 179.267 177.300 -0.054 0.000 1.142 279 P CA 2.359 65.377 63.100 -0.137 0.000 0.788 279 P CB -0.030 31.586 31.700 -0.140 0.000 0.767 280 A N -0.612 122.149 122.820 -0.099 0.000 2.125 280 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 280 A C 2.079 179.579 177.584 -0.139 0.000 1.156 280 A CA 0.852 52.844 52.037 -0.075 0.000 0.671 280 A CB -1.588 17.372 19.000 -0.067 0.000 0.794 280 A HN 0.235 nan 8.150 nan 0.000 0.459 281 I N -1.493 118.910 120.570 -0.277 0.000 2.335 281 I HA -0.267 3.902 4.170 -0.002 0.000 0.251 281 I C 1.981 177.832 176.117 -0.444 0.000 1.129 281 I CA 1.533 62.599 61.300 -0.390 0.000 1.402 281 I CB -0.137 37.547 38.000 -0.527 0.000 1.069 281 I HN 0.347 nan 8.210 nan 0.000 0.424 282 F N 1.143 120.978 119.950 -0.191 0.000 2.134 282 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 282 F C 2.253 177.930 175.800 -0.206 0.000 1.097 282 F CA 1.986 59.845 58.000 -0.235 0.000 1.264 282 F CB -1.057 37.863 39.000 -0.133 0.000 1.001 282 F HN 0.195 nan 8.300 nan 0.000 0.479 283 D N -0.141 120.281 120.400 0.038 0.000 2.117 283 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 283 D C 2.395 178.665 176.300 -0.050 0.000 0.987 283 D CA 1.138 55.142 54.000 0.007 0.000 0.829 283 D CB -0.089 40.718 40.800 0.011 0.000 0.961 283 D HN 0.105 nan 8.370 nan 0.000 0.460 284 R N 0.084 120.527 120.500 -0.095 0.000 2.070 284 R HA -0.081 4.258 4.340 -0.002 0.000 0.233 284 R C 2.509 178.729 176.300 -0.134 0.000 1.137 284 R CA 1.283 57.320 56.100 -0.105 0.000 0.945 284 R CB -0.549 29.679 30.300 -0.119 0.000 0.845 284 R HN 0.316 nan 8.270 nan 0.000 0.430 285 I N 0.587 121.013 120.570 -0.240 0.000 2.394 285 I HA -0.215 3.953 4.170 -0.002 0.000 0.251 285 I C 1.927 177.894 176.117 -0.251 0.000 1.136 285 I CA 1.022 62.136 61.300 -0.309 0.000 1.425 285 I CB 0.077 37.739 38.000 -0.564 0.000 1.079 285 I HN 0.312 nan 8.210 nan 0.000 0.425 286 I N 0.735 121.174 120.570 -0.219 0.000 2.179 286 I HA -0.322 3.847 4.170 -0.002 0.000 0.242 286 I C 2.374 178.539 176.117 0.080 0.000 1.088 286 I CA 1.469 62.794 61.300 0.043 0.000 1.357 286 I CB -0.312 37.746 38.000 0.097 0.000 1.051 286 I HN 0.135 nan 8.210 nan 0.000 0.409 287 K N 0.495 120.908 120.400 0.021 0.000 2.097 287 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 287 K C 1.979 178.591 176.600 0.020 0.000 1.050 287 K CA 1.310 57.611 56.287 0.025 0.000 0.938 287 K CB -0.103 32.398 32.500 0.002 0.000 0.718 287 K HN 0.363 nan 8.250 nan 0.000 0.442 288 E N 0.693 120.895 120.200 0.002 0.000 2.072 288 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 288 E C 1.954 178.573 176.600 0.031 0.000 0.985 288 E CA 0.828 57.228 56.400 0.000 0.000 0.801 288 E CB -0.043 29.647 29.700 -0.016 0.000 0.750 288 E HN 0.093 nan 8.360 nan 0.000 0.452 289 L N 1.662 122.949 121.223 0.106 0.000 2.093 289 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 289 L C 1.835 178.783 176.870 0.130 0.000 1.085 289 L CA 1.778 56.722 54.840 0.175 0.000 0.755 289 L CB -0.212 42.067 42.059 0.366 0.000 0.904 289 L HN 0.033 nan 8.230 nan 0.000 0.435 290 E N -0.709 119.567 120.200 0.128 0.000 2.110 290 E HA -0.274 4.074 4.350 -0.002 0.000 0.193 290 E C 1.966 178.591 176.600 0.041 0.000 0.988 290 E CA 1.145 57.609 56.400 0.106 0.000 0.804 290 E CB -0.035 29.725 29.700 0.099 0.000 0.745 290 E HN 0.502 nan 8.360 nan 0.000 0.458 291 E N 1.390 121.594 120.200 0.007 0.000 2.077 291 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 291 E C 1.831 178.377 176.600 -0.090 0.000 0.989 291 E CA 0.987 57.366 56.400 -0.035 0.000 0.800 291 E CB -0.221 29.456 29.700 -0.038 0.000 0.746 291 E HN 0.248 nan 8.360 nan 0.000 0.452 292 I N -0.090 120.402 120.570 -0.130 0.000 2.226 292 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 292 I C 2.511 178.450 176.117 -0.297 0.000 1.100 292 I CA 1.299 62.431 61.300 -0.281 0.000 1.374 292 I CB -0.265 37.477 38.000 -0.431 0.000 1.057 292 I HN 0.212 nan 8.210 nan 0.000 0.413 293 M N 0.067 119.585 119.600 -0.138 0.000 2.117 293 M HA -0.193 4.286 4.480 -0.002 0.000 0.262 293 M C 2.039 178.304 176.300 -0.059 0.000 1.065 293 M CA 1.629 56.927 55.300 -0.004 0.000 1.114 293 M CB -0.555 32.178 32.600 0.222 0.000 1.361 293 M HN 0.244 nan 8.290 nan 0.000 0.408 294 N N 0.118 118.795 118.700 -0.038 0.000 2.104 294 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 294 N C 1.723 177.169 175.510 -0.106 0.000 1.024 294 N CA 1.186 54.210 53.050 -0.043 0.000 0.853 294 N CB -0.392 38.082 38.487 -0.022 0.000 1.008 294 N HN 0.390 nan 8.380 nan 0.000 0.424 295 Q N 0.849 120.560 119.800 -0.148 0.000 2.170 295 Q HA -0.031 4.307 4.340 -0.002 0.000 0.203 295 Q C 1.328 177.186 176.000 -0.237 0.000 0.976 295 Q CA 1.113 56.815 55.803 -0.169 0.000 0.858 295 Q CB -0.113 28.520 28.738 -0.176 0.000 0.907 295 Q HN 0.439 nan 8.270 nan 0.000 0.433 296 K N -0.944 119.231 120.400 -0.375 0.000 2.404 296 K HA 0.138 4.457 4.320 -0.002 0.000 0.194 296 K C 0.752 176.990 176.600 -0.603 0.000 1.023 296 K CA 0.471 56.397 56.287 -0.602 0.000 1.094 296 K CB 0.497 32.365 32.500 -1.053 0.000 0.841 296 K HN 0.303 nan 8.250 nan 0.000 0.523 297 G N 1.192 109.802 108.800 -0.317 0.000 2.147 297 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.244 297 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.244 297 G C -0.557 174.372 174.900 0.049 0.000 1.005 297 G CA -0.132 44.897 45.100 -0.119 0.000 0.713 297 G HN 0.152 nan 8.290 nan 0.000 0.515 298 Y N -0.099 120.250 120.300 0.082 0.000 2.308 298 Y HA 0.551 5.100 4.550 -0.002 0.000 0.329 298 Y C 1.406 177.392 175.900 0.144 0.000 1.111 298 Y CA -1.036 57.156 58.100 0.154 0.000 1.179 298 Y CB 1.309 39.925 38.460 0.261 0.000 1.201 298 Y HN 0.238 nan 8.280 nan 0.000 0.483 299 Q N 0.807 120.790 119.800 0.304 0.000 2.217 299 Q HA 0.199 4.537 4.340 -0.002 0.000 0.217 299 Q C -0.081 176.024 176.000 0.175 0.000 0.844 299 Q CA 0.051 55.973 55.803 0.198 0.000 0.957 299 Q CB 1.110 29.930 28.738 0.136 0.000 1.127 299 Q HN 0.543 nan 8.270 nan 0.000 0.503 300 S N -0.694 115.119 115.700 0.189 0.000 2.541 300 S HA 0.377 4.846 4.470 -0.002 0.000 0.271 300 S C 0.429 175.059 174.600 0.050 0.000 1.133 300 S CA -0.603 57.658 58.200 0.102 0.000 0.876 300 S CB 0.987 64.210 63.200 0.038 0.000 1.105 300 S HN 0.212 nan 8.310 nan 0.000 0.470 301 I N 2.812 123.337 120.570 -0.075 0.000 2.454 301 I HA -0.111 4.058 4.170 -0.002 0.000 0.254 301 I C 2.543 178.280 176.117 -0.634 0.000 1.156 301 I CA 1.369 62.395 61.300 -0.456 0.000 1.433 301 I CB -0.375 37.428 38.000 -0.328 0.000 1.082 301 I HN 0.787 nan 8.210 nan 0.000 0.432 302 A N 0.293 122.934 122.820 -0.299 0.000 2.070 302 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 302 A C 1.812 179.271 177.584 -0.208 0.000 1.159 302 A CA 1.649 53.555 52.037 -0.219 0.000 0.656 302 A CB -0.459 18.472 19.000 -0.115 0.000 0.800 302 A HN 0.345 nan 8.150 nan 0.000 0.453 303 D N -1.006 119.266 120.400 -0.213 0.000 2.310 303 D HA -0.078 4.560 4.640 -0.002 0.000 0.212 303 D C 0.993 177.116 176.300 -0.295 0.000 0.965 303 D CA 1.548 55.422 54.000 -0.211 0.000 0.879 303 D CB -0.113 40.559 40.800 -0.213 0.000 0.921 303 D HN 0.770 nan 8.370 nan 0.000 0.510 304 F N -2.559 117.165 119.950 -0.377 0.000 2.975 304 F HA 0.204 4.730 4.527 -0.002 0.000 0.366 304 F C 0.416 176.081 175.800 -0.224 0.000 1.071 304 F CA -0.778 57.023 58.000 -0.332 0.000 1.102 304 F CB -0.739 38.024 39.000 -0.396 0.000 1.176 304 F HN -0.182 nan 8.300 nan 0.000 0.545 305 H N 2.569 121.236 119.070 -0.672 0.000 3.157 305 H HA 0.255 4.810 4.556 -0.002 0.000 0.299 305 H C 1.430 176.580 175.328 -0.297 0.000 0.961 305 H CA 1.705 57.450 56.048 -0.505 0.000 1.428 305 H CB 0.671 30.170 29.762 -0.439 0.000 1.459 305 H HN 0.747 nan 8.280 nan 0.000 0.566 306 G N 5.042 113.301 108.800 -0.901 0.000 2.166 306 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 306 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 306 G C 0.906 175.666 174.900 -0.234 0.000 0.986 306 G CA 0.668 45.315 45.100 -0.755 0.000 0.683 306 G HN 0.695 nan 8.290 nan 0.000 0.527 307 K N -0.405 119.896 120.400 -0.165 0.000 2.551 307 K HA 0.294 4.613 4.320 -0.002 0.000 0.204 307 K C 0.969 177.548 176.600 -0.035 0.000 1.033 307 K CA -0.514 55.745 56.287 -0.047 0.000 1.187 307 K CB 0.301 32.797 32.500 -0.006 0.000 0.900 307 K HN 0.394 nan 8.250 nan 0.000 0.499 308 L N 2.256 123.433 121.223 -0.078 0.000 2.578 308 L HA -0.075 4.264 4.340 -0.002 0.000 0.279 308 L C -0.308 176.553 176.870 -0.015 0.000 1.227 308 L CA 0.836 55.642 54.840 -0.057 0.000 0.900 308 L CB 0.183 42.192 42.059 -0.084 0.000 1.144 308 L HN 0.007 nan 8.230 nan 0.000 0.496 309 K N 4.058 124.460 120.400 0.002 0.000 2.156 309 K HA 0.422 4.741 4.320 -0.002 0.000 0.271 309 K C -0.145 176.460 176.600 0.008 0.000 0.995 309 K CA -0.656 55.638 56.287 0.013 0.000 0.890 309 K CB 1.240 33.757 32.500 0.027 0.000 1.073 309 K HN 0.678 nan 8.250 nan 0.000 0.454 310 S N 1.838 117.542 115.700 0.007 0.000 2.672 310 S HA 0.401 4.870 4.470 -0.002 0.000 0.276 310 S C 0.427 175.032 174.600 0.008 0.000 1.207 310 S CA -0.798 57.404 58.200 0.004 0.000 1.002 310 S CB 0.710 63.911 63.200 0.000 0.000 0.998 310 S HN 0.344 nan 8.310 nan 0.000 0.542 311 L N 0.000 121.227 121.223 0.007 0.000 2.949 311 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 311 L CA 0.000 54.845 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