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 1jrb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLARYVD 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 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.363 55.300 0.104 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 L N 2.834 124.120 121.223 0.103 0.000 2.728 2 L HA 0.273 4.605 4.340 -0.014 0.000 0.238 2 L C 0.422 177.326 176.870 0.056 0.000 1.143 2 L CA -0.401 54.492 54.840 0.089 0.000 0.937 2 L CB -0.485 41.652 42.059 0.130 0.000 1.225 2 L HN 0.384 nan 8.230 nan 0.000 0.507 3 N N 1.383 120.118 118.700 0.058 0.000 2.225 3 N HA -0.080 4.651 4.740 -0.014 0.000 0.257 3 N C -0.390 175.142 175.510 0.036 0.000 1.252 3 N CA 0.707 53.788 53.050 0.052 0.000 0.833 3 N CB 0.428 38.938 38.487 0.039 0.000 1.068 3 N HN -0.066 nan 8.380 nan 0.000 0.468 4 T N 1.160 115.760 114.554 0.077 0.000 2.933 4 T HA 0.349 4.691 4.350 -0.014 0.000 0.305 4 T C -0.558 174.249 174.700 0.178 0.000 1.092 4 T CA -0.572 61.579 62.100 0.084 0.000 1.008 4 T CB 1.647 70.548 68.868 0.056 0.000 1.102 4 T HN 0.500 nan 8.240 nan 0.000 0.469 5 T N 3.183 117.826 114.554 0.148 0.000 2.794 5 T HA 0.716 5.058 4.350 -0.014 0.000 0.280 5 T C -1.284 173.608 174.700 0.320 0.000 0.987 5 T CA -0.471 61.744 62.100 0.191 0.000 0.993 5 T CB 0.404 69.312 68.868 0.066 0.000 0.939 5 T HN 0.495 nan 8.240 nan 0.000 0.449 6 F N 2.117 122.220 119.950 0.255 0.000 2.604 6 F HA 0.518 5.037 4.527 -0.014 0.000 0.316 6 F C 0.016 175.964 175.800 0.248 0.000 1.136 6 F CA -0.364 57.761 58.000 0.208 0.000 0.989 6 F CB 1.007 40.097 39.000 0.149 0.000 1.258 6 F HN 0.825 nan 8.300 nan 0.000 0.451 7 A N 4.285 126.779 122.820 -0.543 0.000 2.822 7 A HA -0.256 4.055 4.320 -0.014 0.000 0.287 7 A C 0.797 178.320 177.584 -0.102 0.000 1.479 7 A CA 1.181 53.008 52.037 -0.349 0.000 0.779 7 A CB -2.394 16.419 19.000 -0.311 0.000 1.022 7 A HN 1.502 nan 8.150 nan 0.000 0.532 8 N N -3.771 114.888 118.700 -0.069 0.000 2.741 8 N HA -0.211 4.521 4.740 -0.014 0.000 0.251 8 N C 0.118 175.596 175.510 -0.053 0.000 1.112 8 N CA 1.920 54.941 53.050 -0.049 0.000 0.750 8 N CB -1.679 36.769 38.487 -0.065 0.000 1.119 8 N HN 2.121 nan 8.380 nan 0.000 0.561 9 A N -0.085 122.718 122.820 -0.029 0.000 2.384 9 A HA 0.698 5.010 4.320 -0.014 0.000 0.312 9 A C -0.108 177.318 177.584 -0.263 0.000 1.113 9 A CA -0.663 51.260 52.037 -0.191 0.000 0.779 9 A CB 1.720 20.527 19.000 -0.321 0.000 1.307 9 A HN 0.082 nan 8.150 nan 0.000 0.436 10 K N 0.680 120.825 120.400 -0.425 0.000 2.206 10 K HA 0.584 4.896 4.320 -0.014 0.000 0.264 10 K C -1.713 174.534 176.600 -0.588 0.000 0.967 10 K CA 0.055 56.154 56.287 -0.313 0.000 0.844 10 K CB 1.286 33.691 32.500 -0.159 0.000 1.099 10 K HN 0.520 nan 8.250 nan 0.000 0.441 11 F N -0.066 119.911 119.950 0.045 0.000 2.538 11 F HA 0.324 4.843 4.527 -0.013 0.000 0.325 11 F C 1.190 177.003 175.800 0.023 0.000 1.066 11 F CA -0.807 57.216 58.000 0.038 0.000 0.946 11 F CB 1.558 40.579 39.000 0.034 0.000 1.199 11 F HN 0.607 nan 8.300 nan 0.000 0.473 12 A N 1.885 124.817 122.820 0.186 0.000 1.969 12 A HA 0.011 4.323 4.320 -0.014 0.000 0.218 12 A C 0.254 177.914 177.584 0.126 0.000 1.169 12 A CA 1.777 53.888 52.037 0.123 0.000 0.635 12 A CB -0.881 18.182 19.000 0.105 0.000 0.810 12 A HN 0.895 nan 8.150 nan 0.000 0.445 13 N N -3.807 114.977 118.700 0.140 0.000 2.823 13 N HA 0.378 5.110 4.740 -0.014 0.000 0.251 13 N C -2.974 172.528 175.510 -0.013 0.000 1.392 13 N CA -1.232 51.873 53.050 0.091 0.000 0.864 13 N CB 0.993 39.595 38.487 0.192 0.000 1.481 13 N HN -0.200 nan 8.380 nan 0.000 0.508 14 P HA 0.172 nan 4.420 nan 0.000 0.249 14 P C -0.725 176.320 177.300 -0.426 0.000 1.229 14 P CA 0.323 63.187 63.100 -0.392 0.000 0.788 14 P CB -0.040 31.374 31.700 -0.477 0.000 1.072 15 F N 1.017 120.912 119.950 -0.090 0.000 2.399 15 F HA 0.380 4.898 4.527 -0.014 0.000 0.342 15 F C 1.230 176.943 175.800 -0.144 0.000 1.106 15 F CA 0.114 58.099 58.000 -0.025 0.000 1.196 15 F CB 0.410 39.531 39.000 0.201 0.000 1.163 15 F HN -0.255 nan 8.300 nan 0.000 0.547 16 M N 2.237 121.919 119.600 0.137 0.000 2.664 16 M HA 0.309 4.781 4.480 -0.014 0.000 0.279 16 M C -0.781 175.654 176.300 0.225 0.000 1.275 16 M CA -1.246 54.025 55.300 -0.048 0.000 0.829 16 M CB 2.066 34.499 32.600 -0.279 0.000 1.727 16 M HN 0.558 nan 8.290 nan 0.000 0.459 17 N N 1.097 119.915 118.700 0.198 0.000 2.444 17 N HA 0.452 5.183 4.740 -0.014 0.000 0.255 17 N C -0.944 174.617 175.510 0.085 0.000 1.255 17 N CA -0.334 52.860 53.050 0.240 0.000 0.933 17 N CB 0.719 39.341 38.487 0.225 0.000 1.143 17 N HN 0.728 nan 8.380 nan 0.000 0.453 18 A N 0.588 123.455 122.820 0.077 0.000 2.316 18 A HA 0.303 4.615 4.320 -0.014 0.000 0.284 18 A C 0.494 178.105 177.584 0.046 0.000 1.115 18 A CA -0.633 51.427 52.037 0.038 0.000 0.812 18 A CB 0.088 19.118 19.000 0.049 0.000 1.064 18 A HN 0.776 nan 8.150 nan 0.000 0.489 19 S N 0.564 116.282 115.700 0.030 0.000 2.558 19 S HA 0.394 4.856 4.470 -0.014 0.000 0.293 19 S C 1.466 176.082 174.600 0.027 0.000 1.292 19 S CA 1.379 59.592 58.200 0.021 0.000 1.063 19 S CB -0.051 63.159 63.200 0.015 0.000 0.831 19 S HN 2.398 nan 8.310 nan 0.000 0.499 20 G N 2.781 111.589 108.800 0.013 0.000 2.259 20 G HA2 -0.202 3.750 3.960 -0.014 0.000 0.217 20 G HA3 -0.202 3.750 3.960 -0.014 0.000 0.217 20 G C -0.100 174.825 174.900 0.042 0.000 1.001 20 G CA -0.024 45.089 45.100 0.022 0.000 0.627 20 G HN 1.076 nan 8.290 nan 0.000 0.501 21 V N 0.531 120.485 119.914 0.066 0.000 2.398 21 V HA 0.641 4.753 4.120 -0.014 0.000 0.286 21 V C 0.780 176.937 176.094 0.106 0.000 1.026 21 V CA 0.318 62.669 62.300 0.086 0.000 0.868 21 V CB 1.131 33.028 31.823 0.124 0.000 0.982 21 V HN 0.652 nan 8.190 nan 0.000 0.443 22 H N 2.989 122.015 119.070 -0.074 0.000 2.692 22 H HA -0.215 4.333 4.556 -0.014 0.000 0.316 22 H C 0.625 175.940 175.328 -0.022 0.000 1.176 22 H CA 0.966 56.973 56.048 -0.067 0.000 1.142 22 H CB -0.653 29.084 29.762 -0.042 0.000 1.475 22 H HN 1.028 nan 8.280 nan 0.000 0.423 23 C N -1.708 117.599 119.300 0.012 0.000 3.823 23 C HA 0.316 4.768 4.460 -0.014 0.000 0.312 23 C C 1.635 176.653 174.990 0.048 0.000 2.628 23 C CA -0.137 58.913 59.018 0.053 0.000 1.581 23 C CB -1.184 26.605 27.740 0.082 0.000 3.295 23 C HN 0.561 nan 8.230 nan 0.000 0.382 24 M N 3.482 123.095 119.600 0.021 0.000 2.216 24 M HA 0.197 4.669 4.480 -0.014 0.000 0.264 24 M C 1.121 177.524 176.300 0.170 0.000 1.080 24 M CA 2.395 57.749 55.300 0.090 0.000 1.153 24 M CB -0.051 32.542 32.600 -0.011 0.000 1.356 24 M HN 0.596 nan 8.290 nan 0.000 0.432 25 T N -2.228 112.360 114.554 0.057 0.000 2.952 25 T HA 0.420 4.761 4.350 -0.014 0.000 0.286 25 T C 1.210 175.915 174.700 0.008 0.000 1.024 25 T CA -0.712 61.435 62.100 0.078 0.000 1.029 25 T CB 0.782 69.647 68.868 -0.004 0.000 1.094 25 T HN 0.269 nan 8.240 nan 0.000 0.515 26 I N 0.428 120.982 120.570 -0.027 0.000 2.194 26 I HA -0.175 3.987 4.170 -0.014 0.000 0.246 26 I C 2.825 178.842 176.117 -0.166 0.000 1.093 26 I CA 1.852 62.965 61.300 -0.311 0.000 1.355 26 I CB -0.345 37.493 38.000 -0.269 0.000 1.046 26 I HN 0.911 nan 8.210 nan 0.000 0.413 27 E N 1.043 121.204 120.200 -0.066 0.000 2.058 27 E HA -0.276 4.066 4.350 -0.014 0.000 0.194 27 E C 1.724 178.299 176.600 -0.042 0.000 0.997 27 E CA 1.827 58.202 56.400 -0.042 0.000 0.801 27 E CB 0.051 29.732 29.700 -0.031 0.000 0.746 27 E HN 0.399 nan 8.360 nan 0.000 0.450 28 D N 0.555 120.913 120.400 -0.069 0.000 2.092 28 D HA -0.193 4.439 4.640 -0.014 0.000 0.193 28 D C 2.164 178.480 176.300 0.027 0.000 0.994 28 D CA 1.145 55.118 54.000 -0.045 0.000 0.828 28 D CB -0.398 40.327 40.800 -0.125 0.000 0.963 28 D HN 0.272 nan 8.370 nan 0.000 0.450 29 L N 0.960 122.149 121.223 -0.058 0.000 2.079 29 L HA -0.167 4.165 4.340 -0.014 0.000 0.210 29 L C 2.398 179.163 176.870 -0.175 0.000 1.081 29 L CA 1.048 55.828 54.840 -0.099 0.000 0.752 29 L CB -0.345 41.630 42.059 -0.139 0.000 0.896 29 L HN -0.025 nan 8.230 nan 0.000 0.433 30 E N 0.243 120.397 120.200 -0.077 0.000 2.106 30 E HA -0.196 4.146 4.350 -0.014 0.000 0.192 30 E C 2.053 178.612 176.600 -0.068 0.000 0.984 30 E CA 0.980 57.361 56.400 -0.030 0.000 0.806 30 E CB -0.082 29.635 29.700 0.029 0.000 0.750 30 E HN 0.582 nan 8.360 nan 0.000 0.458 31 E N 0.620 120.803 120.200 -0.029 0.000 2.153 31 E HA -0.130 4.212 4.350 -0.014 0.000 0.194 31 E C 2.246 178.783 176.600 -0.104 0.000 0.988 31 E CA 0.637 57.028 56.400 -0.014 0.000 0.811 31 E CB -0.063 29.705 29.700 0.113 0.000 0.746 31 E HN 0.203 nan 8.360 nan 0.000 0.466 32 L N 0.794 121.904 121.223 -0.188 0.000 2.109 32 L HA -0.132 4.200 4.340 -0.014 0.000 0.207 32 L C 2.607 179.233 176.870 -0.406 0.000 1.086 32 L CA 0.958 55.618 54.840 -0.299 0.000 0.760 32 L CB -0.332 41.513 42.059 -0.355 0.000 0.910 32 L HN 0.044 nan 8.230 nan 0.000 0.437 33 K N 0.878 120.952 120.400 -0.544 0.000 2.063 33 K HA -0.203 4.109 4.320 -0.014 0.000 0.208 33 K C 2.065 178.600 176.600 -0.108 0.000 1.048 33 K CA 1.531 57.637 56.287 -0.302 0.000 0.928 33 K CB -0.104 32.292 32.500 -0.172 0.000 0.713 33 K HN 0.256 nan 8.250 nan 0.000 0.442 34 A N 1.045 123.814 122.820 -0.086 0.000 2.067 34 A HA -0.057 4.255 4.320 -0.014 0.000 0.219 34 A C 1.333 178.893 177.584 -0.040 0.000 1.158 34 A CA 1.154 53.167 52.037 -0.040 0.000 0.661 34 A CB -0.510 18.475 19.000 -0.026 0.000 0.801 34 A HN 0.574 nan 8.150 nan 0.000 0.452 35 S N -1.140 114.517 115.700 -0.071 0.000 2.640 35 S HA 0.194 4.655 4.470 -0.014 0.000 0.262 35 S C 0.612 175.182 174.600 -0.050 0.000 1.232 35 S CA -0.315 57.862 58.200 -0.038 0.000 0.988 35 S CB 0.282 63.473 63.200 -0.014 0.000 1.034 35 S HN 0.360 nan 8.310 nan 0.000 0.569 36 Q N 0.081 119.879 119.800 -0.003 0.000 2.365 36 Q HA 0.274 4.606 4.340 -0.014 0.000 0.203 36 Q C 0.755 176.698 176.000 -0.095 0.000 0.929 36 Q CA 0.253 56.056 55.803 0.000 0.000 0.948 36 Q CB -0.585 28.195 28.738 0.070 0.000 1.043 36 Q HN 0.786 nan 8.270 nan 0.000 0.505 37 A N 0.468 123.008 122.820 -0.467 0.000 2.587 37 A HA 0.197 4.509 4.320 -0.014 0.000 0.235 37 A C 1.491 178.955 177.584 -0.201 0.000 1.044 37 A CA 0.771 52.393 52.037 -0.692 0.000 0.754 37 A CB 0.172 18.419 19.000 -1.256 0.000 0.968 37 A HN 0.383 nan 8.150 nan 0.000 0.509 38 G N 1.045 109.802 108.800 -0.071 0.000 2.443 38 G HA2 0.400 4.352 3.960 -0.014 0.000 0.219 38 G HA3 0.400 4.352 3.960 -0.014 0.000 0.219 38 G C 0.578 175.558 174.900 0.132 0.000 1.131 38 G CA 1.436 46.576 45.100 0.067 0.000 0.775 38 G HN 1.930 nan 8.290 nan 0.000 0.547 39 A N -1.656 121.161 122.820 -0.006 0.000 2.566 39 A HA 0.685 4.997 4.320 -0.014 0.000 0.290 39 A C -1.505 176.080 177.584 0.003 0.000 1.071 39 A CA -0.686 51.386 52.037 0.058 0.000 0.658 39 A CB 0.629 19.600 19.000 -0.049 0.000 1.285 39 A HN 0.916 nan 8.150 nan 0.000 0.427 40 Y N -1.613 118.678 120.300 -0.015 0.000 2.625 40 Y HA 0.858 5.399 4.550 -0.014 0.000 0.338 40 Y C -1.080 174.863 175.900 0.071 0.000 1.123 40 Y CA -1.412 56.665 58.100 -0.040 0.000 1.046 40 Y CB 1.222 39.681 38.460 -0.002 0.000 1.299 40 Y HN 0.900 nan 8.280 nan 0.000 0.464 41 I N 2.252 122.896 120.570 0.124 0.000 2.647 41 I HA 0.544 4.706 4.170 -0.014 0.000 0.295 41 I C -0.326 175.852 176.117 0.102 0.000 1.078 41 I CA -0.740 60.627 61.300 0.111 0.000 1.048 41 I CB 2.404 40.420 38.000 0.028 0.000 1.239 41 I HN 1.013 nan 8.210 nan 0.000 0.421 42 T N 2.567 117.126 114.554 0.008 0.000 2.828 42 T HA 0.235 4.577 4.350 -0.014 0.000 0.290 42 T C 0.057 174.608 174.700 -0.249 0.000 1.019 42 T CA -0.619 61.385 62.100 -0.160 0.000 1.031 42 T CB 0.808 69.372 68.868 -0.507 0.000 1.001 42 T HN 0.591 nan 8.240 nan 0.000 0.531 43 K N 1.437 121.651 120.400 -0.311 0.000 2.524 43 K HA 0.059 4.370 4.320 -0.014 0.000 0.279 43 K C 0.046 176.392 176.600 -0.422 0.000 0.993 43 K CA 0.339 56.443 56.287 -0.305 0.000 1.030 43 K CB -0.265 32.096 32.500 -0.231 0.000 0.891 43 K HN 0.612 nan 8.250 nan 0.000 0.488 44 S N 2.746 118.322 115.700 -0.206 0.000 2.544 44 S HA 0.064 4.526 4.470 -0.014 0.000 0.290 44 S C -0.331 174.179 174.600 -0.151 0.000 1.276 44 S CA -0.024 58.090 58.200 -0.143 0.000 1.075 44 S CB -0.064 63.109 63.200 -0.045 0.000 0.849 44 S HN 0.716 nan 8.310 nan 0.000 0.494 45 S N 2.459 118.101 115.700 -0.097 0.000 2.664 45 S HA 0.833 5.295 4.470 -0.014 0.000 0.304 45 S C -0.095 174.596 174.600 0.152 0.000 1.099 45 S CA -0.850 57.376 58.200 0.042 0.000 1.003 45 S CB 1.611 64.876 63.200 0.108 0.000 1.092 45 S HN 0.699 nan 8.310 nan 0.000 0.525 46 T N -0.961 113.697 114.554 0.174 0.000 2.940 46 T HA 0.527 4.869 4.350 -0.014 0.000 0.288 46 T C 1.089 175.902 174.700 0.187 0.000 1.045 46 T CA -1.069 61.115 62.100 0.139 0.000 1.018 46 T CB 0.655 69.573 68.868 0.083 0.000 1.151 46 T HN 0.475 nan 8.240 nan 0.000 0.529 47 L N -0.132 121.155 121.223 0.108 0.000 2.046 47 L HA 0.042 4.374 4.340 -0.014 0.000 0.208 47 L C 1.065 178.016 176.870 0.135 0.000 1.077 47 L CA 1.464 56.370 54.840 0.109 0.000 0.747 47 L CB -0.224 41.843 42.059 0.014 0.000 0.896 47 L HN 0.746 nan 8.230 nan 0.000 0.432 48 E N 0.412 120.667 120.200 0.092 0.000 2.231 48 E HA 0.155 4.497 4.350 -0.014 0.000 0.277 48 E C -0.334 176.312 176.600 0.077 0.000 0.999 48 E CA -0.626 55.819 56.400 0.076 0.000 0.827 48 E CB 1.358 31.084 29.700 0.044 0.000 1.101 48 E HN -0.002 nan 8.360 nan 0.000 0.393 49 K N 2.884 123.319 120.400 0.057 0.000 2.527 49 K HA -0.023 4.289 4.320 -0.014 0.000 0.278 49 K C -0.574 176.038 176.600 0.020 0.000 0.981 49 K CA 0.571 56.874 56.287 0.026 0.000 1.009 49 K CB 0.529 33.018 32.500 -0.018 0.000 0.895 49 K HN 0.461 nan 8.250 nan 0.000 0.493 50 R N 3.055 123.564 120.500 0.016 0.000 2.621 50 R HA 0.093 4.424 4.340 -0.014 0.000 0.284 50 R C 0.062 176.363 176.300 0.003 0.000 0.998 50 R CA -0.675 55.433 56.100 0.014 0.000 0.895 50 R CB 1.615 31.930 30.300 0.025 0.000 1.195 50 R HN 0.746 nan 8.270 nan 0.000 0.450 51 E N 1.207 121.407 120.200 -0.000 0.000 2.285 51 E HA 0.086 4.427 4.350 -0.014 0.000 0.194 51 E C 0.877 177.480 176.600 0.005 0.000 0.997 51 E CA 0.503 56.900 56.400 -0.004 0.000 0.845 51 E CB 0.167 29.865 29.700 -0.003 0.000 0.782 51 E HN 0.862 nan 8.360 nan 0.000 0.491 52 G N 1.320 110.126 108.800 0.011 0.000 2.681 52 G HA2 -0.230 3.721 3.960 -0.014 0.000 0.220 52 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.220 52 G C -0.570 174.342 174.900 0.020 0.000 1.353 52 G CA -0.458 44.653 45.100 0.018 0.000 0.872 52 G HN 0.112 nan 8.290 nan 0.000 0.557 53 N N 1.749 120.465 118.700 0.026 0.000 2.424 53 N HA 0.535 5.267 4.740 -0.014 0.000 0.257 53 N C -2.045 173.482 175.510 0.028 0.000 1.250 53 N CA -0.779 52.288 53.050 0.028 0.000 0.946 53 N CB 0.176 38.684 38.487 0.036 0.000 1.175 53 N HN 0.417 nan 8.380 nan 0.000 0.477 54 P HA 0.066 nan 4.420 nan 0.000 0.268 54 P C -0.319 177.000 177.300 0.032 0.000 1.208 54 P CA 0.175 63.290 63.100 0.025 0.000 0.777 54 P CB 0.549 32.263 31.700 0.023 0.000 0.875 55 L N 1.253 122.495 121.223 0.031 0.000 2.276 55 L HA 0.480 4.812 4.340 -0.014 0.000 0.286 55 L C 0.700 177.591 176.870 0.035 0.000 1.061 55 L CA -0.775 54.087 54.840 0.037 0.000 0.807 55 L CB 0.881 42.961 42.059 0.036 0.000 1.177 55 L HN 0.378 nan 8.230 nan 0.000 0.429 56 A N 4.367 127.209 122.820 0.037 0.000 2.301 56 A HA 0.547 4.859 4.320 -0.014 0.000 0.298 56 A C 0.719 178.331 177.584 0.048 0.000 1.185 56 A CA -0.587 51.476 52.037 0.044 0.000 0.830 56 A CB 0.433 19.454 19.000 0.034 0.000 1.112 56 A HN 0.960 nan 8.150 nan 0.000 0.508 57 R N 1.266 121.808 120.500 0.070 0.000 2.544 57 R HA 0.197 4.529 4.340 -0.014 0.000 0.303 57 R C -0.830 175.533 176.300 0.105 0.000 0.939 57 R CA -0.071 56.073 56.100 0.074 0.000 1.102 57 R CB 0.338 30.685 30.300 0.078 0.000 1.440 57 R HN 0.590 nan 8.270 nan 0.000 0.532 58 Y N 0.891 121.184 120.300 -0.011 0.000 2.406 58 Y HA 0.570 5.112 4.550 -0.014 0.000 0.340 58 Y C -1.587 174.271 175.900 -0.069 0.000 0.975 58 Y CA -1.037 57.029 58.100 -0.056 0.000 1.056 58 Y CB 2.237 40.653 38.460 -0.072 0.000 1.210 58 Y HN -0.173 nan 8.280 nan 0.000 0.448 59 V N 5.603 125.003 119.914 -0.856 0.000 2.623 59 V HA 0.262 4.374 4.120 -0.014 0.000 0.304 59 V C -1.027 174.591 176.094 -0.794 0.000 1.054 59 V CA -1.064 60.884 62.300 -0.587 0.000 0.882 59 V CB 1.890 33.512 31.823 -0.334 0.000 1.002 59 V HN 0.733 nan 8.190 nan 0.000 0.424 60 D N 4.485 124.629 120.400 -0.426 0.000 2.383 60 D HA 0.454 5.086 4.640 -0.014 0.000 0.252 60 D C -0.326 175.804 176.300 -0.283 0.000 1.166 60 D CA 0.347 54.194 54.000 -0.254 0.000 0.879 60 D CB 1.510 42.295 40.800 -0.025 0.000 1.164 60 D HN 0.297 nan 8.370 nan 0.000 0.462 61 L N 1.386 122.444 121.223 -0.275 0.000 2.322 61 L HA 0.252 4.584 4.340 -0.014 0.000 0.269 61 L C 1.888 178.647 176.870 -0.185 0.000 1.012 61 L CA -0.786 53.862 54.840 -0.320 0.000 0.815 61 L CB 1.773 43.632 42.059 -0.333 0.000 1.295 61 L HN 0.390 nan 8.230 nan 0.000 0.438 62 E N 1.216 121.324 120.200 -0.154 0.000 2.097 62 E HA -0.193 4.149 4.350 -0.014 0.000 0.196 62 E C 1.174 177.666 176.600 -0.180 0.000 1.000 62 E CA 1.656 57.987 56.400 -0.116 0.000 0.804 62 E CB 0.089 29.752 29.700 -0.063 0.000 0.740 62 E HN 0.563 nan 8.360 nan 0.000 0.454 63 L N -0.753 120.275 121.223 -0.324 0.000 2.769 63 L HA 0.385 4.716 4.340 -0.014 0.000 0.240 63 L C 0.897 177.452 176.870 -0.525 0.000 1.163 63 L CA 0.058 54.562 54.840 -0.561 0.000 0.962 63 L CB 0.919 42.334 42.059 -1.073 0.000 1.258 63 L HN 0.301 nan 8.230 nan 0.000 0.513 64 G N -0.204 108.486 108.800 -0.184 0.000 2.579 64 G HA2 0.171 4.123 3.960 -0.014 0.000 0.080 64 G HA3 0.171 4.123 3.960 -0.014 0.000 0.080 64 G C -1.146 173.752 174.900 -0.003 0.000 1.040 64 G CA 0.316 45.423 45.100 0.012 0.000 1.118 64 G HN 0.144 nan 8.290 nan 0.000 0.485 65 S N -1.129 114.588 115.700 0.029 0.000 2.570 65 S HA 0.775 5.237 4.470 -0.014 0.000 0.270 65 S C -1.278 173.209 174.600 -0.188 0.000 1.149 65 S CA -0.347 57.736 58.200 -0.196 0.000 0.837 65 S CB 2.048 65.158 63.200 -0.150 0.000 1.124 65 S HN 1.629 nan 8.310 nan 0.000 0.465 66 I N 1.841 122.200 120.570 -0.353 0.000 2.608 66 I HA 0.723 4.885 4.170 -0.014 0.000 0.295 66 I C -1.786 174.193 176.117 -0.229 0.000 1.049 66 I CA -0.655 60.517 61.300 -0.213 0.000 1.063 66 I CB 1.849 39.749 38.000 -0.168 0.000 1.248 66 I HN 1.082 nan 8.210 nan 0.000 0.424 67 N N 3.311 121.967 118.700 -0.073 0.000 2.331 67 N HA 0.435 5.167 4.740 -0.014 0.000 0.280 67 N C -1.734 173.803 175.510 0.044 0.000 1.155 67 N CA -0.664 52.393 53.050 0.011 0.000 0.822 67 N CB 2.218 40.797 38.487 0.153 0.000 1.619 67 N HN 0.284 nan 8.380 nan 0.000 0.476 68 S N 2.055 117.791 115.700 0.060 0.000 2.204 68 S HA 0.243 4.705 4.470 -0.014 0.000 0.147 68 S C 0.403 175.042 174.600 0.065 0.000 1.711 68 S CA -0.663 57.574 58.200 0.063 0.000 1.274 68 S CB -0.195 63.043 63.200 0.063 0.000 1.257 68 S HN 0.608 nan 8.310 nan 0.000 0.404 69 M N 1.490 121.134 119.600 0.072 0.000 2.175 69 M HA 0.169 4.641 4.480 -0.014 0.000 0.264 69 M C 1.837 178.166 176.300 0.048 0.000 1.063 69 M CA 1.615 56.957 55.300 0.069 0.000 1.119 69 M CB -1.577 31.064 32.600 0.069 0.000 1.377 69 M HN 0.940 nan 8.290 nan 0.000 0.415 70 G N 0.744 109.569 108.800 0.041 0.000 2.142 70 G HA2 -0.225 3.727 3.960 -0.014 0.000 0.225 70 G HA3 -0.225 3.727 3.960 -0.014 0.000 0.225 70 G C 0.324 175.239 174.900 0.026 0.000 1.015 70 G CA 0.082 45.201 45.100 0.030 0.000 0.716 70 G HN 0.495 nan 8.290 nan 0.000 0.508 71 L N -1.523 119.715 121.223 0.026 0.000 3.762 71 L HA -0.126 4.206 4.340 -0.014 0.000 0.460 71 L C -1.374 175.510 176.870 0.023 0.000 1.255 71 L CA 0.516 55.368 54.840 0.021 0.000 0.783 71 L CB -1.193 40.878 42.059 0.019 0.000 1.600 71 L HN 0.391 nan 8.230 nan 0.000 0.862 72 P HA 0.158 nan 4.420 nan 0.000 0.267 72 P C -0.546 176.769 177.300 0.026 0.000 1.209 72 P CA 0.336 63.447 63.100 0.018 0.000 0.763 72 P CB 0.969 32.676 31.700 0.012 0.000 0.816 73 N N 1.248 119.972 118.700 0.039 0.000 3.127 73 N HA 0.185 4.916 4.740 -0.014 0.000 0.239 73 N C -0.237 175.315 175.510 0.070 0.000 1.407 73 N CA -0.915 52.198 53.050 0.105 0.000 0.891 73 N CB 0.180 38.745 38.487 0.130 0.000 1.447 73 N HN 0.031 nan 8.380 nan 0.000 0.507 74 L N 0.244 121.500 121.223 0.055 0.000 2.599 74 L HA 0.426 4.758 4.340 -0.014 0.000 0.230 74 L C 0.821 177.626 176.870 -0.107 0.000 1.141 74 L CA 0.640 55.312 54.840 -0.280 0.000 0.877 74 L CB -1.055 40.394 42.059 -1.017 0.000 1.009 74 L HN 0.992 nan 8.230 nan 0.000 0.447 75 G N -1.059 107.847 108.800 0.177 0.000 2.697 75 G HA2 -0.270 3.682 3.960 -0.014 0.000 0.686 75 G HA3 -0.270 3.682 3.960 -0.014 0.000 0.686 75 G C -0.110 175.024 174.900 0.391 0.000 1.179 75 G CA -0.264 44.979 45.100 0.238 0.000 0.765 75 G HN -0.014 nan 8.290 nan 0.000 0.649 76 F N 1.121 121.243 119.950 0.286 0.000 2.065 76 F HA -0.139 4.380 4.527 -0.013 0.000 0.298 76 F C 2.289 178.296 175.800 0.345 0.000 1.112 76 F CA 2.786 61.008 58.000 0.369 0.000 1.212 76 F CB 0.003 39.151 39.000 0.247 0.000 0.975 76 F HN 0.525 nan 8.300 nan 0.000 0.476 77 D N -0.789 119.792 120.400 0.302 0.000 2.123 77 D HA -0.271 4.361 4.640 -0.014 0.000 0.196 77 D C 2.015 178.340 176.300 0.043 0.000 0.992 77 D CA 1.790 55.866 54.000 0.127 0.000 0.833 77 D CB -0.913 39.995 40.800 0.180 0.000 0.954 77 D HN 0.496 nan 8.370 nan 0.000 0.455 78 Y N 0.531 120.765 120.300 -0.111 0.000 2.128 78 Y HA -0.339 4.202 4.550 -0.014 0.000 0.284 78 Y C 2.127 177.848 175.900 -0.300 0.000 1.154 78 Y CA 1.689 59.641 58.100 -0.246 0.000 1.149 78 Y CB -0.551 37.647 38.460 -0.436 0.000 0.976 78 Y HN -0.037 nan 8.280 nan 0.000 0.505 79 Y N -0.881 119.470 120.300 0.086 0.000 2.163 79 Y HA -0.208 4.334 4.550 -0.013 0.000 0.288 79 Y C 2.334 178.274 175.900 0.067 0.000 1.136 79 Y CA 1.355 59.421 58.100 -0.057 0.000 1.147 79 Y CB -1.073 37.169 38.460 -0.364 0.000 0.987 79 Y HN 0.241 nan 8.280 nan 0.000 0.509 80 L N 0.551 121.862 121.223 0.146 0.000 1.990 80 L HA -0.255 4.077 4.340 -0.014 0.000 0.213 80 L C 1.721 178.575 176.870 -0.026 0.000 1.072 80 L CA 2.050 56.859 54.840 -0.051 0.000 0.755 80 L CB -0.936 40.823 42.059 -0.500 0.000 0.889 80 L HN 0.125 nan 8.230 nan 0.000 0.432 81 D N -1.695 118.676 120.400 -0.047 0.000 2.149 81 D HA -0.268 4.364 4.640 -0.014 0.000 0.198 81 D C 2.005 178.288 176.300 -0.028 0.000 0.990 81 D CA 1.772 55.750 54.000 -0.038 0.000 0.839 81 D CB -0.379 40.393 40.800 -0.046 0.000 0.948 81 D HN 0.555 nan 8.370 nan 0.000 0.460 82 Y N 1.792 121.994 120.300 -0.163 0.000 2.133 82 Y HA -0.230 4.312 4.550 -0.014 0.000 0.287 82 Y C 2.243 178.148 175.900 0.008 0.000 1.134 82 Y CA 1.843 59.861 58.100 -0.135 0.000 1.133 82 Y CB -0.483 37.840 38.460 -0.228 0.000 0.987 82 Y HN -0.060 nan 8.280 nan 0.000 0.502 83 V N -0.942 118.958 119.914 -0.024 0.000 2.358 83 V HA -0.235 3.877 4.120 -0.014 0.000 0.246 83 V C 2.257 178.354 176.094 0.004 0.000 1.047 83 V CA 1.937 64.222 62.300 -0.023 0.000 1.035 83 V CB -1.285 30.704 31.823 0.277 0.000 0.658 83 V HN 0.476 nan 8.190 nan 0.000 0.452 84 L N -0.142 121.101 121.223 0.033 0.000 2.079 84 L HA -0.160 4.172 4.340 -0.014 0.000 0.210 84 L C 2.893 179.749 176.870 -0.023 0.000 1.081 84 L CA 2.143 57.005 54.840 0.038 0.000 0.752 84 L CB -0.682 41.395 42.059 0.031 0.000 0.896 84 L HN 0.310 nan 8.230 nan 0.000 0.433 85 K N -0.528 119.828 120.400 -0.074 0.000 2.217 85 K HA -0.112 4.200 4.320 -0.014 0.000 0.202 85 K C 1.749 178.281 176.600 -0.113 0.000 1.051 85 K CA 0.786 57.025 56.287 -0.081 0.000 0.952 85 K CB -0.172 32.282 32.500 -0.077 0.000 0.736 85 K HN 0.267 nan 8.250 nan 0.000 0.453 86 N N 1.042 119.620 118.700 -0.204 0.000 2.412 86 N HA -0.095 4.637 4.740 -0.014 0.000 0.184 86 N C 1.464 176.923 175.510 -0.085 0.000 1.101 86 N CA 0.475 53.407 53.050 -0.196 0.000 0.881 86 N CB 0.431 38.670 38.487 -0.413 0.000 0.969 86 N HN 0.311 nan 8.380 nan 0.000 0.459 87 Q N 0.369 120.137 119.800 -0.053 0.000 2.204 87 Q HA 0.053 4.385 4.340 -0.014 0.000 0.198 87 Q C 1.496 177.479 176.000 -0.028 0.000 0.946 87 Q CA 0.529 56.316 55.803 -0.026 0.000 0.859 87 Q CB 0.336 29.076 28.738 0.002 0.000 0.946 87 Q HN 0.194 nan 8.270 nan 0.000 0.474 88 K N 0.370 120.753 120.400 -0.028 0.000 2.147 88 K HA -0.062 4.250 4.320 -0.014 0.000 0.205 88 K C 0.117 176.704 176.600 -0.022 0.000 1.049 88 K CA 0.734 57.007 56.287 -0.023 0.000 0.936 88 K CB 0.199 32.686 32.500 -0.021 0.000 0.722 88 K HN 0.101 nan 8.250 nan 0.000 0.446 89 E N 2.069 122.254 120.200 -0.025 0.000 2.063 89 E HA 0.122 4.464 4.350 -0.014 0.000 0.265 89 E C -0.983 175.608 176.600 -0.014 0.000 0.919 89 E CA -0.205 56.185 56.400 -0.016 0.000 0.756 89 E CB 0.721 30.414 29.700 -0.012 0.000 1.120 89 E HN 0.196 nan 8.360 nan 0.000 0.414 90 N N 2.008 120.700 118.700 -0.013 0.000 2.406 90 N HA 0.241 4.973 4.740 -0.014 0.000 0.265 90 N C -0.573 174.933 175.510 -0.006 0.000 1.203 90 N CA 0.190 53.231 53.050 -0.015 0.000 0.945 90 N CB 0.755 39.230 38.487 -0.020 0.000 1.165 90 N HN 0.372 nan 8.380 nan 0.000 0.485 91 A N 2.842 125.664 122.820 0.003 0.000 2.528 91 A HA 0.248 4.559 4.320 -0.014 0.000 0.306 91 A C -0.201 177.408 177.584 0.042 0.000 1.042 91 A CA -0.505 51.542 52.037 0.017 0.000 0.950 91 A CB 1.009 20.022 19.000 0.022 0.000 1.374 91 A HN 0.659 nan 8.150 nan 0.000 0.387 92 Q N 1.655 121.478 119.800 0.038 0.000 1.472 92 Q HA 0.036 4.368 4.340 -0.014 0.000 0.141 92 Q C -0.306 175.726 176.000 0.054 0.000 0.779 92 Q CA 0.671 56.521 55.803 0.079 0.000 0.683 92 Q CB 0.017 28.836 28.738 0.135 0.000 1.193 92 Q HN 1.272 nan 8.270 nan 0.000 0.335 93 E N -0.556 119.644 120.200 0.000 0.000 1.325 93 E HA -0.134 4.208 4.350 -0.014 0.000 0.182 93 E C -0.087 176.432 176.600 -0.135 0.000 0.989 93 E CA 1.182 57.543 56.400 -0.064 0.000 0.491 93 E CB -1.404 28.261 29.700 -0.058 0.000 1.032 93 E HN 0.381 nan 8.360 nan 0.000 0.254 94 G N 2.351 111.071 108.800 -0.133 0.000 1.837 94 G HA2 0.165 4.117 3.960 -0.014 0.000 0.207 94 G HA3 0.165 4.117 3.960 -0.014 0.000 0.207 94 G C -2.903 172.026 174.900 0.047 0.000 1.659 94 G CA -0.599 44.480 45.100 -0.034 0.000 0.956 94 G HN 0.197 nan 8.290 nan 0.000 0.655 95 P HA 0.242 nan 4.420 nan 0.000 0.266 95 P C 0.508 177.872 177.300 0.106 0.000 1.195 95 P CA 0.076 63.173 63.100 -0.004 0.000 0.768 95 P CB 1.058 32.690 31.700 -0.113 0.000 0.838 96 I N 2.519 123.131 120.570 0.070 0.000 2.638 96 I HA 0.144 4.306 4.170 -0.014 0.000 0.286 96 I C 0.657 176.960 176.117 0.310 0.000 1.088 96 I CA -0.194 61.169 61.300 0.105 0.000 1.397 96 I CB 0.006 38.081 38.000 0.126 0.000 1.414 96 I HN 0.167 nan 8.210 nan 0.000 0.566 97 F N 4.708 124.733 119.950 0.126 0.000 2.422 97 F HA 0.417 4.935 4.527 -0.014 0.000 0.333 97 F C -0.281 175.695 175.800 0.293 0.000 1.095 97 F CA -0.589 57.575 58.000 0.274 0.000 1.038 97 F CB 1.197 40.299 39.000 0.170 0.000 1.156 97 F HN 0.151 nan 8.300 nan 0.000 0.483 98 F N 2.341 122.504 119.950 0.356 0.000 2.500 98 F HA 0.443 4.961 4.527 -0.015 0.000 0.349 98 F C -0.170 175.704 175.800 0.124 0.000 1.127 98 F CA -0.578 57.505 58.000 0.137 0.000 0.998 98 F CB 1.124 40.066 39.000 -0.097 0.000 1.237 98 F HN 0.315 nan 8.300 nan 0.000 0.439 99 S N 6.906 122.651 115.700 0.074 0.000 2.554 99 S HA 0.771 5.233 4.470 -0.014 0.000 0.278 99 S C -0.438 174.237 174.600 0.125 0.000 1.242 99 S CA -0.595 57.679 58.200 0.123 0.000 1.051 99 S CB 0.401 63.611 63.200 0.017 0.000 0.986 99 S HN 0.610 nan 8.310 nan 0.000 0.502 100 I N 1.255 121.933 120.570 0.179 0.000 2.569 100 I HA 0.905 5.067 4.170 -0.014 0.000 0.296 100 I C -0.539 175.618 176.117 0.067 0.000 1.028 100 I CA -1.165 60.236 61.300 0.169 0.000 1.082 100 I CB 2.134 40.264 38.000 0.218 0.000 1.264 100 I HN 0.629 nan 8.210 nan 0.000 0.429 101 A N 4.301 127.152 122.820 0.052 0.000 3.300 101 A HA 0.673 4.985 4.320 -0.014 0.000 0.300 101 A C 0.210 177.804 177.584 0.016 0.000 1.099 101 A CA -0.275 51.773 52.037 0.018 0.000 0.846 101 A CB -0.023 18.982 19.000 0.009 0.000 1.255 101 A HN 1.080 nan 8.150 nan 0.000 0.519 102 G N 0.660 109.463 108.800 0.006 0.000 2.559 102 G HA2 0.365 4.317 3.960 -0.014 0.000 0.235 102 G HA3 0.365 4.317 3.960 -0.014 0.000 0.235 102 G C 0.883 175.779 174.900 -0.007 0.000 1.266 102 G CA -0.381 44.717 45.100 -0.003 0.000 0.847 102 G HN 0.458 nan 8.290 nan 0.000 0.583 103 M N 0.753 120.351 119.600 -0.004 0.000 2.557 103 M HA 0.062 4.534 4.480 -0.014 0.000 0.259 103 M C 1.092 177.384 176.300 -0.012 0.000 1.086 103 M CA 0.561 55.857 55.300 -0.005 0.000 1.096 103 M CB -1.418 31.181 32.600 -0.001 0.000 1.424 103 M HN 0.594 nan 8.290 nan 0.000 0.488 104 S N -1.796 113.893 115.700 -0.018 0.000 2.651 104 S HA 0.759 5.221 4.470 -0.014 0.000 0.279 104 S C 0.831 175.414 174.600 -0.028 0.000 1.148 104 S CA -0.408 57.780 58.200 -0.021 0.000 0.837 104 S CB 1.727 64.915 63.200 -0.020 0.000 1.138 104 S HN 0.111 nan 8.310 nan 0.000 0.478 105 A N 1.199 124.003 122.820 -0.026 0.000 1.892 105 A HA 0.058 4.369 4.320 -0.014 0.000 0.218 105 A C 2.336 179.900 177.584 -0.034 0.000 1.188 105 A CA 2.495 54.514 52.037 -0.029 0.000 0.631 105 A CB -1.751 17.238 19.000 -0.019 0.000 0.822 105 A HN 1.525 nan 8.150 nan 0.000 0.447 106 A N -0.833 121.968 122.820 -0.032 0.000 1.883 106 A HA -0.221 4.091 4.320 -0.014 0.000 0.217 106 A C 2.062 179.611 177.584 -0.058 0.000 1.186 106 A CA 1.882 53.895 52.037 -0.041 0.000 0.624 106 A CB -0.615 18.363 19.000 -0.037 0.000 0.822 106 A HN 0.661 nan 8.150 nan 0.000 0.444 107 E N -0.334 119.833 120.200 -0.055 0.000 2.077 107 E HA -0.211 4.131 4.350 -0.014 0.000 0.193 107 E C 1.803 178.348 176.600 -0.092 0.000 0.989 107 E CA 1.162 57.519 56.400 -0.071 0.000 0.800 107 E CB -0.143 29.529 29.700 -0.047 0.000 0.746 107 E HN 0.564 nan 8.360 nan 0.000 0.452 108 N N 0.719 119.376 118.700 -0.071 0.000 2.104 108 N HA -0.164 4.568 4.740 -0.014 0.000 0.190 108 N C 1.842 177.300 175.510 -0.086 0.000 1.024 108 N CA 0.900 53.900 53.050 -0.083 0.000 0.853 108 N CB -0.174 38.266 38.487 -0.079 0.000 1.008 108 N HN 0.226 nan 8.380 nan 0.000 0.424 109 I N 1.322 121.859 120.570 -0.053 0.000 2.252 109 I HA -0.151 4.011 4.170 -0.014 0.000 0.245 109 I C 2.359 178.426 176.117 -0.084 0.000 1.102 109 I CA 0.610 61.913 61.300 0.005 0.000 1.385 109 I CB -1.480 36.523 38.000 0.005 0.000 1.064 109 I HN 0.001 nan 8.210 nan 0.000 0.414 110 A N 0.605 123.343 122.820 -0.137 0.000 1.908 110 A HA -0.224 4.088 4.320 -0.014 0.000 0.218 110 A C 2.405 179.823 177.584 -0.276 0.000 1.181 110 A CA 1.742 53.663 52.037 -0.193 0.000 0.627 110 A CB -0.571 18.325 19.000 -0.173 0.000 0.818 110 A HN 0.347 nan 8.150 nan 0.000 0.445 111 M N -0.828 118.568 119.600 -0.340 0.000 2.117 111 M HA -0.094 4.378 4.480 -0.014 0.000 0.262 111 M C 2.114 178.249 176.300 -0.276 0.000 1.065 111 M CA 1.323 56.265 55.300 -0.596 0.000 1.114 111 M CB -0.464 31.841 32.600 -0.492 0.000 1.361 111 M HN 0.380 nan 8.290 nan 0.000 0.408 112 L N -0.234 120.927 121.223 -0.104 0.000 2.083 112 L HA -0.214 4.118 4.340 -0.014 0.000 0.209 112 L C 2.440 179.516 176.870 0.343 0.000 1.083 112 L CA 1.244 56.116 54.840 0.053 0.000 0.752 112 L CB -0.559 41.460 42.059 -0.066 0.000 0.899 112 L HN 0.259 nan 8.230 nan 0.000 0.433 113 K N 0.177 120.634 120.400 0.094 0.000 2.057 113 K HA -0.179 4.133 4.320 -0.014 0.000 0.207 113 K C 2.140 178.756 176.600 0.028 0.000 1.049 113 K CA 1.291 57.546 56.287 -0.052 0.000 0.931 113 K CB -0.036 32.253 32.500 -0.352 0.000 0.714 113 K HN 0.285 nan 8.250 nan 0.000 0.440 114 K N 0.700 121.092 120.400 -0.014 0.000 2.057 114 K HA -0.086 4.226 4.320 -0.014 0.000 0.207 114 K C 2.128 178.837 176.600 0.181 0.000 1.049 114 K CA 1.181 57.506 56.287 0.064 0.000 0.931 114 K CB -0.153 32.353 32.500 0.009 0.000 0.714 114 K HN 0.094 nan 8.250 nan 0.000 0.440 115 I N 1.127 121.841 120.570 0.240 0.000 2.163 115 I HA -0.324 3.838 4.170 -0.014 0.000 0.243 115 I C 2.736 178.995 176.117 0.237 0.000 1.085 115 I CA 1.259 62.699 61.300 0.234 0.000 1.347 115 I CB -0.241 37.925 38.000 0.276 0.000 1.044 115 I HN 0.184 nan 8.210 nan 0.000 0.408 116 Q N 1.389 121.356 119.800 0.278 0.000 2.084 116 Q HA -0.239 4.093 4.340 -0.014 0.000 0.202 116 Q C 1.910 177.946 176.000 0.060 0.000 0.978 116 Q CA 1.848 57.709 55.803 0.098 0.000 0.844 116 Q CB -0.134 28.737 28.738 0.222 0.000 0.898 116 Q HN 0.479 nan 8.270 nan 0.000 0.426 117 E N 0.124 120.372 120.200 0.080 0.000 2.208 117 E HA -0.042 4.299 4.350 -0.014 0.000 0.193 117 E C 0.745 177.376 176.600 0.051 0.000 0.988 117 E CA 0.594 57.021 56.400 0.046 0.000 0.828 117 E CB -0.022 29.697 29.700 0.031 0.000 0.763 117 E HN 0.444 nan 8.360 nan 0.000 0.478 118 S N 0.586 116.334 115.700 0.079 0.000 2.626 118 S HA 0.009 4.471 4.470 -0.014 0.000 0.257 118 S C 0.637 175.280 174.600 0.071 0.000 1.288 118 S CA -0.527 57.720 58.200 0.078 0.000 0.980 118 S CB 0.649 63.906 63.200 0.094 0.000 0.975 118 S HN -0.094 nan 8.310 nan 0.000 0.577 119 D N -0.268 120.174 120.400 0.070 0.000 2.336 119 D HA 0.180 4.812 4.640 -0.014 0.000 0.229 119 D C -0.028 176.323 176.300 0.083 0.000 1.061 119 D CA -0.004 54.026 54.000 0.050 0.000 0.875 119 D CB -0.563 40.255 40.800 0.031 0.000 0.904 119 D HN 0.470 nan 8.370 nan 0.000 0.525 120 F N 2.263 122.189 119.950 -0.039 0.000 2.623 120 F HA -0.053 4.466 4.527 -0.014 0.000 0.383 120 F C 1.329 177.101 175.800 -0.048 0.000 1.077 120 F CA -0.352 57.623 58.000 -0.043 0.000 1.268 120 F CB 0.628 39.593 39.000 -0.059 0.000 1.053 120 F HN -0.197 nan 8.300 nan 0.000 0.571 121 S N 3.124 118.491 115.700 -0.555 0.000 2.663 121 S HA 0.430 4.892 4.470 -0.014 0.000 0.243 121 S C 0.720 174.855 174.600 -0.776 0.000 1.009 121 S CA -0.117 57.762 58.200 -0.535 0.000 0.988 121 S CB -0.324 62.708 63.200 -0.280 0.000 0.896 121 S HN 0.811 nan 8.310 nan 0.000 0.502 122 G N 1.497 109.318 108.800 -1.632 0.000 2.582 122 G HA2 0.687 4.639 3.960 -0.014 0.000 0.232 122 G HA3 0.687 4.639 3.960 -0.014 0.000 0.232 122 G C -0.518 173.991 174.900 -0.651 0.000 1.458 122 G CA -0.915 43.545 45.100 -1.066 0.000 1.062 122 G HN 0.418 nan 8.290 nan 0.000 0.566 123 I N -0.393 120.071 120.570 -0.176 0.000 2.509 123 I HA 0.341 4.503 4.170 -0.014 0.000 0.293 123 I C -0.410 175.930 176.117 0.371 0.000 1.020 123 I CA -0.415 60.880 61.300 -0.009 0.000 1.088 123 I CB 2.635 40.349 38.000 -0.477 0.000 1.267 123 I HN 0.235 nan 8.210 nan 0.000 0.430 124 T N 4.386 119.188 114.554 0.412 0.000 2.859 124 T HA 0.330 4.672 4.350 -0.014 0.000 0.281 124 T C -0.645 174.227 174.700 0.287 0.000 1.005 124 T CA -0.568 61.778 62.100 0.410 0.000 1.025 124 T CB 1.561 70.633 68.868 0.339 0.000 0.977 124 T HN 0.526 nan 8.240 nan 0.000 0.458 125 E N 2.303 122.680 120.200 0.294 0.000 2.185 125 E HA 0.414 4.756 4.350 -0.014 0.000 0.261 125 E C -1.315 175.334 176.600 0.082 0.000 0.879 125 E CA -0.829 55.692 56.400 0.201 0.000 0.756 125 E CB 0.842 30.753 29.700 0.351 0.000 1.152 125 E HN 0.301 nan 8.360 nan 0.000 0.416 126 L N 5.533 126.736 121.223 -0.033 0.000 2.283 126 L HA 0.319 4.651 4.340 -0.014 0.000 0.287 126 L C -0.621 176.231 176.870 -0.031 0.000 1.073 126 L CA -0.274 54.527 54.840 -0.065 0.000 0.822 126 L CB 0.651 42.611 42.059 -0.164 0.000 1.186 126 L HN 0.440 nan 8.230 nan 0.000 0.436 127 N N 5.370 124.066 118.700 -0.007 0.000 2.402 127 N HA 0.100 4.831 4.740 -0.014 0.000 0.252 127 N C 0.111 175.606 175.510 -0.025 0.000 1.118 127 N CA 0.086 53.135 53.050 -0.003 0.000 0.945 127 N CB 0.360 38.851 38.487 0.007 0.000 1.147 127 N HN 0.773 nan 8.380 nan 0.000 0.495 128 L N 1.987 123.192 121.223 -0.031 0.000 2.685 128 L HA 0.141 4.473 4.340 -0.014 0.000 0.233 128 L C 0.628 177.451 176.870 -0.079 0.000 1.173 128 L CA 0.009 54.823 54.840 -0.043 0.000 0.961 128 L CB -0.164 41.882 42.059 -0.022 0.000 1.217 128 L HN 0.531 nan 8.230 nan 0.000 0.478 129 S N -3.073 112.578 115.700 -0.081 0.000 3.101 129 S HA 0.184 4.645 4.470 -0.014 0.000 0.252 129 S C 0.539 175.093 174.600 -0.077 0.000 0.920 129 S CA -0.492 57.631 58.200 -0.129 0.000 1.158 129 S CB -0.862 62.255 63.200 -0.139 0.000 1.125 129 S HN 0.284 nan 8.310 nan 0.000 0.608 130 C N 2.814 122.085 119.300 -0.047 0.000 2.595 130 C HA 0.843 5.295 4.460 -0.014 0.000 0.374 130 C C 0.224 175.204 174.990 -0.015 0.000 1.250 130 C CA -0.201 58.805 59.018 -0.020 0.000 1.595 130 C CB -0.758 nan 27.740 nan 0.000 2.257 130 C HN 0.501 nan 8.230 nan 0.000 0.568 131 P HA 0.229 nan 4.420 nan 0.000 0.259 131 P C 0.847 178.160 177.300 0.022 0.000 1.233 131 P CA 1.478 64.581 63.100 0.005 0.000 0.827 131 P CB -0.033 nan 31.700 nan 0.000 1.154 132 N N -0.986 117.729 118.700 0.026 0.000 2.328 132 N HA 0.515 5.247 4.740 -0.014 0.000 0.247 132 N C 0.400 175.924 175.510 0.024 0.000 1.165 132 N CA 0.592 53.662 53.050 0.033 0.000 0.873 132 N CB -0.065 nan 38.487 nan 0.000 1.125 132 N HN 0.423 nan 8.380 nan 0.000 0.513 133 V N 0.270 120.192 119.914 0.013 0.000 2.432 133 V HA 0.785 4.897 4.120 -0.014 0.000 0.271 133 V C -1.178 174.916 176.094 0.001 0.000 1.046 133 V CA -1.488 60.816 62.300 0.007 0.000 0.945 133 V CB 0.308 nan 31.823 nan 0.000 0.992 133 V HN 0.335 nan 8.190 nan 0.000 0.471 134 P HA 0.572 nan 4.420 nan 0.000 0.274 134 P C 0.575 177.866 177.300 -0.015 0.000 1.291 134 P CA 0.572 63.665 63.100 -0.011 0.000 0.815 134 P CB 0.016 nan 31.700 nan 0.000 0.897 135 G N 0.304 109.092 108.800 -0.020 0.000 2.932 135 G HA2 0.526 4.478 3.960 -0.014 0.000 0.180 135 G HA3 0.526 4.478 3.960 -0.014 0.000 0.180 135 G C -0.203 174.688 174.900 -0.015 0.000 1.072 135 G CA 0.295 45.384 45.100 -0.019 0.000 0.997 135 G HN 1.387 nan 8.290 nan 0.000 0.541 136 K N 0.421 120.813 120.400 -0.014 0.000 2.301 136 K HA 0.658 4.969 4.320 -0.014 0.000 0.365 136 K C -2.205 174.392 176.600 -0.006 0.000 1.459 136 K CA -0.327 55.953 56.287 -0.011 0.000 1.166 136 K CB -0.180 nan 32.500 nan 0.000 1.406 136 K HN 0.860 nan 8.250 nan 0.000 0.475 137 P HA 0.041 nan 4.420 nan 0.000 0.258 137 P C -0.226 177.078 177.300 0.006 0.000 1.172 137 P CA 0.123 63.235 63.100 0.019 0.000 0.762 137 P CB 0.366 32.077 31.700 0.017 0.000 0.764 138 Q N 1.364 121.163 119.800 -0.001 0.000 2.757 138 Q HA -0.148 4.184 4.340 -0.014 0.000 0.366 138 Q C 1.262 177.208 176.000 -0.089 0.000 1.083 138 Q CA -0.181 55.560 55.803 -0.104 0.000 1.146 138 Q CB 0.231 28.782 28.738 -0.311 0.000 1.060 138 Q HN 0.424 nan 8.270 nan 0.000 0.416 139 L N 3.997 125.173 121.223 -0.078 0.000 2.042 139 L HA -0.165 4.167 4.340 -0.014 0.000 0.210 139 L C 1.722 178.577 176.870 -0.025 0.000 1.076 139 L CA 2.547 57.362 54.840 -0.041 0.000 0.749 139 L CB -0.649 41.392 42.059 -0.030 0.000 0.893 139 L HN 0.773 nan 8.230 nan 0.000 0.432 140 A N -2.292 120.493 122.820 -0.057 0.000 2.235 140 A HA -0.079 4.233 4.320 -0.014 0.000 0.208 140 A C 1.299 178.974 177.584 0.152 0.000 1.172 140 A CA 0.461 52.538 52.037 0.065 0.000 0.786 140 A CB -0.802 18.236 19.000 0.062 0.000 0.804 140 A HN 0.555 nan 8.150 nan 0.000 0.479 141 Y N -0.425 119.854 120.300 -0.035 0.000 2.466 141 Y HA 0.150 4.689 4.550 -0.019 0.000 0.272 141 Y C 0.421 176.004 175.900 -0.528 0.000 1.169 141 Y CA -0.865 57.095 58.100 -0.233 0.000 1.285 141 Y CB 0.143 38.519 38.460 -0.140 0.000 1.078 141 Y HN 0.276 nan 8.280 nan 0.000 0.523 142 D N -0.179 120.099 120.400 -0.203 0.000 2.485 142 D HA 0.099 4.731 4.640 -0.014 0.000 0.229 142 D C 0.490 176.720 176.300 -0.118 0.000 1.101 142 D CA -0.306 53.561 54.000 -0.221 0.000 0.906 142 D CB -0.020 40.736 40.800 -0.073 0.000 1.019 142 D HN -0.075 nan 8.370 nan 0.000 0.516 143 F N 1.635 121.621 119.950 0.060 0.000 2.134 143 F HA -0.045 4.484 4.527 0.003 0.000 0.299 143 F C 2.346 178.182 175.800 0.060 0.000 1.097 143 F CA 0.726 58.760 58.000 0.057 0.000 1.264 143 F CB -0.464 38.550 39.000 0.023 0.000 1.001 143 F HN 0.419 nan 8.300 nan 0.000 0.479 144 E N 0.178 120.499 120.200 0.201 0.000 2.077 144 E HA -0.169 4.173 4.350 -0.014 0.000 0.193 144 E C 2.352 179.015 176.600 0.106 0.000 0.989 144 E CA 1.022 57.504 56.400 0.137 0.000 0.800 144 E CB -0.170 29.588 29.700 0.096 0.000 0.746 144 E HN 0.292 nan 8.360 nan 0.000 0.452 145 A N 0.033 122.898 122.820 0.074 0.000 1.969 145 A HA -0.123 4.189 4.320 -0.014 0.000 0.218 145 A C 2.312 179.935 177.584 0.065 0.000 1.169 145 A CA 1.721 53.790 52.037 0.053 0.000 0.635 145 A CB -0.680 18.335 19.000 0.025 0.000 0.810 145 A HN 0.265 nan 8.150 nan 0.000 0.445 146 T N -0.465 114.148 114.554 0.098 0.000 2.708 146 T HA -0.158 4.184 4.350 -0.014 0.000 0.266 146 T C 1.884 176.656 174.700 0.121 0.000 1.037 146 T CA 1.605 63.770 62.100 0.109 0.000 1.146 146 T CB -0.211 68.763 68.868 0.177 0.000 0.865 146 T HN 0.727 nan 8.240 nan 0.000 0.435 147 E N 1.020 121.326 120.200 0.177 0.000 2.058 147 E HA -0.208 4.133 4.350 -0.014 0.000 0.194 147 E C 2.267 178.974 176.600 0.179 0.000 0.997 147 E CA 1.274 57.811 56.400 0.229 0.000 0.801 147 E CB -0.091 29.741 29.700 0.221 0.000 0.746 147 E HN 0.381 nan 8.360 nan 0.000 0.450 148 K N 0.288 120.761 120.400 0.122 0.000 2.063 148 K HA -0.210 4.101 4.320 -0.014 0.000 0.208 148 K C 2.329 178.957 176.600 0.046 0.000 1.048 148 K CA 1.407 57.747 56.287 0.088 0.000 0.928 148 K CB -0.230 32.310 32.500 0.066 0.000 0.713 148 K HN 0.194 nan 8.250 nan 0.000 0.442 149 L N 1.549 122.781 121.223 0.014 0.000 1.994 149 L HA -0.141 4.191 4.340 -0.014 0.000 0.208 149 L C 2.021 178.818 176.870 -0.122 0.000 1.071 149 L CA 1.549 56.364 54.840 -0.041 0.000 0.745 149 L CB -0.446 41.583 42.059 -0.050 0.000 0.892 149 L HN 0.223 nan 8.230 nan 0.000 0.431 150 L N -0.600 120.520 121.223 -0.172 0.000 2.083 150 L HA -0.237 4.095 4.340 -0.014 0.000 0.209 150 L C 2.655 179.259 176.870 -0.444 0.000 1.083 150 L CA 1.467 56.047 54.840 -0.433 0.000 0.752 150 L CB -0.656 41.041 42.059 -0.604 0.000 0.899 150 L HN 0.305 nan 8.230 nan 0.000 0.433 151 K N -0.014 120.320 120.400 -0.110 0.000 2.032 151 K HA -0.270 4.042 4.320 -0.014 0.000 0.209 151 K C 2.058 178.693 176.600 0.059 0.000 1.048 151 K CA 1.907 58.279 56.287 0.142 0.000 0.927 151 K CB -0.157 32.487 32.500 0.239 0.000 0.712 151 K HN 0.335 nan 8.250 nan 0.000 0.441 152 E N 0.801 121.006 120.200 0.010 0.000 2.072 152 E HA -0.162 4.179 4.350 -0.014 0.000 0.191 152 E C 1.971 178.537 176.600 -0.058 0.000 0.985 152 E CA 0.985 57.409 56.400 0.040 0.000 0.801 152 E CB 0.133 29.872 29.700 0.065 0.000 0.750 152 E HN 0.006 nan 8.360 nan 0.000 0.452 153 V N 0.471 120.217 119.914 -0.279 0.000 2.282 153 V HA -0.255 3.857 4.120 -0.014 0.000 0.249 153 V C 1.848 177.393 176.094 -0.915 0.000 1.057 153 V CA 1.828 63.694 62.300 -0.723 0.000 1.032 153 V CB -0.540 30.763 31.823 -0.867 0.000 0.645 153 V HN 0.318 nan 8.190 nan 0.000 0.447 154 F N 0.611 120.345 119.950 -0.360 0.000 2.811 154 F HA 0.010 4.528 4.527 -0.015 0.000 0.301 154 F C 2.359 178.098 175.800 -0.102 0.000 1.151 154 F CA 0.967 58.839 58.000 -0.213 0.000 1.412 154 F CB -0.933 38.009 39.000 -0.097 0.000 1.113 154 F HN 0.277 nan 8.300 nan 0.000 0.579 155 T N -2.594 111.978 114.554 0.029 0.000 3.035 155 T HA -0.156 4.185 4.350 -0.014 0.000 0.268 155 T C 1.293 176.094 174.700 0.167 0.000 1.109 155 T CA 1.311 63.485 62.100 0.125 0.000 1.119 155 T CB -0.662 68.312 68.868 0.177 0.000 0.900 155 T HN 0.404 nan 8.240 nan 0.000 0.503 156 F N -1.919 118.077 119.950 0.076 0.000 2.912 156 F HA 0.558 5.076 4.527 -0.015 0.000 0.357 156 F C -0.036 175.810 175.800 0.076 0.000 1.003 156 F CA -1.853 56.184 58.000 0.062 0.000 1.132 156 F CB 0.235 39.261 39.000 0.044 0.000 1.055 156 F HN 0.044 nan 8.300 nan 0.000 0.572 157 F N 3.618 123.184 119.950 -0.640 0.000 2.371 157 F HA 0.451 4.971 4.527 -0.012 0.000 0.363 157 F C 1.198 176.907 175.800 -0.151 0.000 1.122 157 F CA -0.233 57.511 58.000 -0.426 0.000 1.129 157 F CB 1.362 39.910 39.000 -0.752 0.000 1.173 157 F HN 0.171 nan 8.300 nan 0.000 0.489 158 T N 1.040 115.359 114.554 -0.391 0.000 3.023 158 T HA 0.285 4.627 4.350 -0.014 0.000 0.253 158 T C 0.619 175.158 174.700 -0.269 0.000 1.038 158 T CA -0.226 61.761 62.100 -0.190 0.000 0.962 158 T CB -0.127 68.671 68.868 -0.118 0.000 1.018 158 T HN 0.386 nan 8.240 nan 0.000 0.521 159 K N 2.019 122.055 120.400 -0.607 0.000 2.102 159 K HA 0.414 4.726 4.320 -0.014 0.000 0.244 159 K C -2.805 173.754 176.600 -0.068 0.000 1.021 159 K CA -2.198 53.853 56.287 -0.393 0.000 0.913 159 K CB 0.054 32.223 32.500 -0.552 0.000 1.062 159 K HN 0.029 nan 8.250 nan 0.000 0.485 160 P HA 0.013 nan 4.420 nan 0.000 0.267 160 P C -1.274 176.181 177.300 0.258 0.000 1.209 160 P CA 0.010 63.175 63.100 0.110 0.000 0.763 160 P CB 0.395 32.112 31.700 0.028 0.000 0.816 161 L N 3.930 125.293 121.223 0.233 0.000 2.438 161 L HA 0.786 5.118 4.340 -0.014 0.000 0.270 161 L C -0.198 176.596 176.870 -0.126 0.000 0.972 161 L CA -0.195 54.722 54.840 0.128 0.000 0.831 161 L CB 1.826 43.963 42.059 0.129 0.000 1.273 161 L HN 0.478 nan 8.230 nan 0.000 0.405 162 G N 3.032 111.541 108.800 -0.486 0.000 2.511 162 G HA2 0.674 4.625 3.960 -0.014 0.000 0.318 162 G HA3 0.674 4.625 3.960 -0.014 0.000 0.318 162 G C -1.278 173.312 174.900 -0.516 0.000 1.210 162 G CA -0.335 44.075 45.100 -1.150 0.000 0.969 162 G HN 0.926 nan 8.290 nan 0.000 0.484 163 V N -1.742 117.969 119.914 -0.338 0.000 2.680 163 V HA 0.803 4.915 4.120 -0.014 0.000 0.309 163 V C -0.532 175.554 176.094 -0.014 0.000 1.052 163 V CA -1.499 60.728 62.300 -0.121 0.000 0.908 163 V CB 1.681 33.463 31.823 -0.067 0.000 1.001 163 V HN 0.662 nan 8.190 nan 0.000 0.431 164 K N 4.046 124.464 120.400 0.028 0.000 2.253 164 K HA 0.683 4.995 4.320 -0.014 0.000 0.277 164 K C -1.086 175.535 176.600 0.035 0.000 1.053 164 K CA -0.308 56.022 56.287 0.070 0.000 0.892 164 K CB 0.671 33.216 32.500 0.075 0.000 1.102 164 K HN 0.869 nan 8.250 nan 0.000 0.469 165 L N 6.629 127.884 121.223 0.053 0.000 2.330 165 L HA 0.626 4.958 4.340 -0.014 0.000 0.271 165 L C -1.967 174.876 176.870 -0.045 0.000 1.013 165 L CA -2.486 52.374 54.840 0.033 0.000 0.816 165 L CB 1.905 44.055 42.059 0.151 0.000 1.287 165 L HN 0.656 nan 8.230 nan 0.000 0.435 166 P HA 0.201 nan 4.420 nan 0.000 0.274 166 P C -2.743 174.358 177.300 -0.331 0.000 1.246 166 P CA -1.746 61.181 63.100 -0.289 0.000 0.795 166 P CB -0.122 31.195 31.700 -0.638 0.000 1.006 167 P HA 0.147 nan 4.420 nan 0.000 0.271 167 P C -0.963 176.007 177.300 -0.550 0.000 1.216 167 P CA 0.514 63.448 63.100 -0.275 0.000 0.771 167 P CB 0.054 31.611 31.700 -0.238 0.000 0.864 168 Y N 1.268 121.368 120.300 -0.334 0.000 2.496 168 Y HA 0.438 4.977 4.550 -0.018 0.000 0.331 168 Y C 0.984 176.418 175.900 -0.777 0.000 1.140 168 Y CA -0.408 57.410 58.100 -0.469 0.000 1.166 168 Y CB 1.099 39.093 38.460 -0.775 0.000 1.249 168 Y HN 0.245 nan 8.280 nan 0.000 0.479 169 F N -0.948 119.067 119.950 0.108 0.000 2.838 169 F HA 0.192 4.709 4.527 -0.016 0.000 0.329 169 F C -0.213 175.617 175.800 0.050 0.000 1.116 169 F CA -0.312 57.757 58.000 0.115 0.000 1.155 169 F CB 0.928 39.977 39.000 0.082 0.000 1.106 169 F HN 0.371 nan 8.300 nan 0.000 0.538 170 D N 0.846 121.270 120.400 0.041 0.000 2.757 170 D HA 0.290 4.922 4.640 -0.014 0.000 0.249 170 D C 0.827 177.109 176.300 -0.031 0.000 1.168 170 D CA -0.195 53.749 54.000 -0.093 0.000 0.870 170 D CB 1.997 42.515 40.800 -0.471 0.000 1.411 170 D HN 0.055 nan 8.370 nan 0.000 0.525 171 L N 2.666 123.944 121.223 0.092 0.000 2.131 171 L HA -0.121 4.211 4.340 -0.014 0.000 0.210 171 L C 2.361 179.275 176.870 0.074 0.000 1.092 171 L CA 0.689 55.642 54.840 0.190 0.000 0.759 171 L CB -0.122 41.989 42.059 0.087 0.000 0.903 171 L HN 0.362 nan 8.230 nan 0.000 0.435 172 V N -0.618 119.279 119.914 -0.028 0.000 2.490 172 V HA -0.299 3.812 4.120 -0.014 0.000 0.250 172 V C 2.260 178.337 176.094 -0.029 0.000 1.061 172 V CA 1.732 64.012 62.300 -0.034 0.000 1.064 172 V CB -0.787 31.016 31.823 -0.034 0.000 0.670 172 V HN 0.517 nan 8.190 nan 0.000 0.461 173 H N -1.492 117.483 119.070 -0.158 0.000 2.389 173 H HA -0.135 4.413 4.556 -0.013 0.000 0.299 173 H C 2.277 177.268 175.328 -0.562 0.000 1.081 173 H CA 1.561 57.392 56.048 -0.362 0.000 1.345 173 H CB -0.122 29.523 29.762 -0.196 0.000 1.393 173 H HN 0.389 nan 8.280 nan 0.000 0.520 174 F N 1.419 121.228 119.950 -0.235 0.000 2.126 174 F HA -0.221 4.302 4.527 -0.007 0.000 0.299 174 F C 2.137 177.768 175.800 -0.281 0.000 1.096 174 F CA 1.180 58.932 58.000 -0.414 0.000 1.255 174 F CB -0.301 38.422 39.000 -0.461 0.000 0.997 174 F HN 0.149 nan 8.300 nan 0.000 0.479 175 D N 0.342 120.729 120.400 -0.021 0.000 2.097 175 D HA -0.170 4.461 4.640 -0.014 0.000 0.195 175 D C 2.500 178.738 176.300 -0.104 0.000 0.989 175 D CA 1.405 55.377 54.000 -0.046 0.000 0.827 175 D CB -0.580 40.197 40.800 -0.039 0.000 0.966 175 D HN 0.241 nan 8.370 nan 0.000 0.456 176 I N 0.444 120.884 120.570 -0.216 0.000 2.226 176 I HA -0.249 3.913 4.170 -0.014 0.000 0.245 176 I C 2.430 178.353 176.117 -0.324 0.000 1.100 176 I CA 0.780 61.885 61.300 -0.326 0.000 1.374 176 I CB -0.101 37.532 38.000 -0.612 0.000 1.057 176 I HN -0.012 nan 8.210 nan 0.000 0.413 177 M N 0.094 119.474 119.600 -0.367 0.000 2.132 177 M HA -0.108 4.364 4.480 -0.014 0.000 0.263 177 M C 2.577 178.937 176.300 0.100 0.000 1.065 177 M CA 1.787 57.008 55.300 -0.132 0.000 1.122 177 M CB -1.197 31.352 32.600 -0.084 0.000 1.365 177 M HN 0.287 nan 8.290 nan 0.000 0.411 178 A N -0.460 122.473 122.820 0.189 0.000 1.933 178 A HA -0.187 4.125 4.320 -0.014 0.000 0.218 178 A C 2.137 179.760 177.584 0.065 0.000 1.175 178 A CA 1.751 53.916 52.037 0.213 0.000 0.628 178 A CB -0.721 18.416 19.000 0.228 0.000 0.814 178 A HN 0.570 nan 8.150 nan 0.000 0.444 179 E N -0.208 119.993 120.200 0.001 0.000 2.077 179 E HA -0.171 4.171 4.350 -0.014 0.000 0.193 179 E C 1.880 178.445 176.600 -0.059 0.000 0.989 179 E CA 1.213 57.589 56.400 -0.041 0.000 0.800 179 E CB -0.197 29.469 29.700 -0.058 0.000 0.746 179 E HN 0.689 nan 8.360 nan 0.000 0.452 180 I N 0.827 121.382 120.570 -0.025 0.000 2.099 180 I HA -0.326 3.836 4.170 -0.014 0.000 0.239 180 I C 2.425 178.558 176.117 0.027 0.000 1.066 180 I CA 1.102 62.414 61.300 0.020 0.000 1.324 180 I CB -0.216 37.854 38.000 0.117 0.000 1.037 180 I HN 0.171 nan 8.210 nan 0.000 0.401 181 L N 0.233 121.516 121.223 0.100 0.000 2.141 181 L HA -0.163 4.169 4.340 -0.014 0.000 0.209 181 L C 2.062 178.951 176.870 0.031 0.000 1.094 181 L CA 0.866 55.807 54.840 0.168 0.000 0.763 181 L CB -0.744 41.378 42.059 0.106 0.000 0.908 181 L HN 0.301 nan 8.230 nan 0.000 0.437 182 N N 0.640 119.315 118.700 -0.043 0.000 2.443 182 N HA -0.195 4.537 4.740 -0.014 0.000 0.184 182 N C 1.752 177.137 175.510 -0.209 0.000 1.037 182 N CA 0.974 53.970 53.050 -0.090 0.000 0.896 182 N CB -0.115 38.333 38.487 -0.064 0.000 0.959 182 N HN 0.604 nan 8.380 nan 0.000 0.442 183 Q N -1.092 118.469 119.800 -0.399 0.000 2.482 183 Q HA 0.043 4.375 4.340 -0.014 0.000 0.209 183 Q C -0.403 175.165 176.000 -0.720 0.000 0.961 183 Q CA 0.448 55.907 55.803 -0.573 0.000 0.945 183 Q CB 0.014 28.336 28.738 -0.693 0.000 1.012 183 Q HN 0.072 nan 8.270 nan 0.000 0.515 184 F N 1.578 121.383 119.950 -0.241 0.000 2.541 184 F HA 0.420 4.937 4.527 -0.015 0.000 0.331 184 F C -2.055 173.431 175.800 -0.523 0.000 1.057 184 F CA -3.237 54.449 58.000 -0.524 0.000 0.975 184 F CB 0.979 39.536 39.000 -0.738 0.000 1.246 184 F HN -0.161 nan 8.300 nan 0.000 0.484 185 P HA 0.180 nan 4.420 nan 0.000 0.214 185 P C -0.452 176.718 177.300 -0.216 0.000 1.807 185 P CA 0.290 63.210 63.100 -0.300 0.000 0.921 185 P CB -0.089 31.494 31.700 -0.194 0.000 1.835 186 L N 0.226 121.350 121.223 -0.164 0.000 2.456 186 L HA 0.078 4.410 4.340 -0.014 0.000 0.272 186 L C 1.899 178.798 176.870 0.048 0.000 1.189 186 L CA 0.262 55.132 54.840 0.051 0.000 0.846 186 L CB 0.327 42.426 42.059 0.067 0.000 1.111 186 L HN 0.026 nan 8.230 nan 0.000 0.475 187 T N 1.230 115.829 114.554 0.074 0.000 2.851 187 T HA 0.002 4.344 4.350 -0.014 0.000 0.262 187 T C -0.516 174.279 174.700 0.160 0.000 1.043 187 T CA 1.098 63.242 62.100 0.075 0.000 1.140 187 T CB -0.014 68.926 68.868 0.120 0.000 0.872 187 T HN 0.599 nan 8.240 nan 0.000 0.446 188 Y N -1.101 119.253 120.300 0.091 0.000 2.677 188 Y HA 0.649 5.191 4.550 -0.013 0.000 0.334 188 Y C -1.333 174.650 175.900 0.139 0.000 1.196 188 Y CA -2.282 55.910 58.100 0.153 0.000 1.059 188 Y CB 1.104 39.764 38.460 0.334 0.000 1.315 188 Y HN -0.106 nan 8.280 nan 0.000 0.455 189 V N 1.759 121.866 119.914 0.322 0.000 2.628 189 V HA 0.654 4.766 4.120 -0.014 0.000 0.306 189 V C -1.446 174.864 176.094 0.360 0.000 1.045 189 V CA -0.539 61.871 62.300 0.183 0.000 0.905 189 V CB 1.726 33.487 31.823 -0.103 0.000 0.997 189 V HN 0.948 nan 8.190 nan 0.000 0.436 190 N N 3.475 122.361 118.700 0.308 0.000 2.446 190 N HA 0.464 5.196 4.740 -0.014 0.000 0.265 190 N C -1.081 174.538 175.510 0.181 0.000 0.975 190 N CA -0.153 53.063 53.050 0.278 0.000 0.928 190 N CB 1.764 40.450 38.487 0.331 0.000 1.160 190 N HN 0.768 nan 8.380 nan 0.000 0.495 191 S N 2.435 118.250 115.700 0.192 0.000 2.653 191 S HA 0.473 4.935 4.470 -0.014 0.000 0.272 191 S C -0.621 174.103 174.600 0.207 0.000 1.221 191 S CA -0.631 57.707 58.200 0.229 0.000 1.149 191 S CB 0.213 63.634 63.200 0.368 0.000 1.029 191 S HN 0.456 nan 8.310 nan 0.000 0.481 192 V N 1.243 121.256 119.914 0.164 0.000 3.049 192 V HA 0.671 4.782 4.120 -0.014 0.000 0.309 192 V C -0.232 175.919 176.094 0.095 0.000 1.148 192 V CA -1.109 61.272 62.300 0.135 0.000 0.990 192 V CB 1.880 33.781 31.823 0.129 0.000 1.039 192 V HN 0.542 nan 8.190 nan 0.000 0.430 193 N N 1.118 119.855 118.700 0.062 0.000 2.285 193 N HA 0.268 4.999 4.740 -0.014 0.000 0.262 193 N C 0.470 176.021 175.510 0.068 0.000 1.299 193 N CA 0.077 53.157 53.050 0.050 0.000 0.930 193 N CB 1.319 39.812 38.487 0.010 0.000 1.157 193 N HN 0.910 nan 8.380 nan 0.000 0.532 194 S N 0.097 115.838 115.700 0.069 0.000 2.558 194 S HA 0.052 4.513 4.470 -0.014 0.000 0.287 194 S C 0.520 175.187 174.600 0.112 0.000 1.321 194 S CA -0.161 58.091 58.200 0.086 0.000 1.048 194 S CB -0.032 63.209 63.200 0.070 0.000 0.844 194 S HN 0.278 nan 8.310 nan 0.000 0.512 195 I N 2.917 123.569 120.570 0.136 0.000 2.517 195 I HA 0.094 4.256 4.170 -0.014 0.000 0.285 195 I C 1.335 177.532 176.117 0.134 0.000 1.106 195 I CA -0.178 61.232 61.300 0.184 0.000 1.402 195 I CB 0.070 38.181 38.000 0.185 0.000 1.399 195 I HN 0.617 nan 8.210 nan 0.000 0.535 196 G N 4.975 113.873 108.800 0.163 0.000 2.483 196 G HA2 0.016 3.968 3.960 -0.014 0.000 0.248 196 G HA3 0.016 3.968 3.960 -0.014 0.000 0.248 196 G C 0.409 175.382 174.900 0.122 0.000 1.248 196 G CA -0.308 44.872 45.100 0.133 0.000 0.838 196 G HN 0.850 nan 8.290 nan 0.000 0.566 197 N N -0.230 118.550 118.700 0.133 0.000 2.688 197 N HA -0.147 4.585 4.740 -0.014 0.000 0.258 197 N C 0.809 176.427 175.510 0.179 0.000 1.016 197 N CA 1.145 54.328 53.050 0.223 0.000 0.747 197 N CB -0.866 37.757 38.487 0.226 0.000 0.895 197 N HN 0.914 nan 8.380 nan 0.000 0.543 198 G N -0.570 108.252 108.800 0.037 0.000 2.537 198 G HA2 0.695 4.647 3.960 -0.014 0.000 0.297 198 G HA3 0.695 4.647 3.960 -0.014 0.000 0.297 198 G C -0.433 174.326 174.900 -0.235 0.000 1.310 198 G CA -0.436 44.605 45.100 -0.098 0.000 1.027 198 G HN 0.245 nan 8.290 nan 0.000 0.505 199 L N -1.022 120.026 121.223 -0.292 0.000 2.455 199 L HA 0.750 5.082 4.340 -0.014 0.000 0.264 199 L C -1.831 174.937 176.870 -0.170 0.000 0.968 199 L CA -0.918 53.698 54.840 -0.374 0.000 0.827 199 L CB 2.005 43.670 42.059 -0.658 0.000 1.317 199 L HN 0.468 nan 8.230 nan 0.000 0.407 200 F N 5.198 125.010 119.950 -0.230 0.000 2.520 200 F HA 0.782 5.300 4.527 -0.015 0.000 0.322 200 F C -1.037 174.689 175.800 -0.124 0.000 1.103 200 F CA -0.544 57.362 58.000 -0.155 0.000 0.926 200 F CB 1.459 40.387 39.000 -0.120 0.000 1.154 200 F HN 0.361 nan 8.300 nan 0.000 0.453 201 I N 4.432 124.519 120.570 -0.804 0.000 2.509 201 I HA 0.225 4.386 4.170 -0.014 0.000 0.293 201 I C -1.107 174.769 176.117 -0.401 0.000 1.020 201 I CA -0.882 60.168 61.300 -0.417 0.000 1.088 201 I CB 1.792 39.592 38.000 -0.333 0.000 1.267 201 I HN 0.462 nan 8.210 nan 0.000 0.430 202 D N 8.581 128.918 120.400 -0.105 0.000 2.365 202 D HA 0.167 4.799 4.640 -0.014 0.000 0.237 202 D C -1.645 174.617 176.300 -0.063 0.000 1.190 202 D CA -2.115 51.869 54.000 -0.027 0.000 0.867 202 D CB 1.522 42.349 40.800 0.046 0.000 1.050 202 D HN 0.214 nan 8.370 nan 0.000 0.491 203 P HA -0.136 nan 4.420 nan 0.000 0.221 203 P C 1.059 178.337 177.300 -0.037 0.000 1.150 203 P CA 0.749 63.807 63.100 -0.070 0.000 0.800 203 P CB 0.621 32.276 31.700 -0.076 0.000 0.787 204 E N 1.355 121.544 120.200 -0.019 0.000 2.028 204 E HA -0.110 4.231 4.350 -0.014 0.000 0.191 204 E C 2.012 178.608 176.600 -0.008 0.000 0.988 204 E CA 1.731 58.126 56.400 -0.008 0.000 0.799 204 E CB -1.218 28.484 29.700 0.002 0.000 0.755 204 E HN 0.126 nan 8.360 nan 0.000 0.447 205 A N 0.116 122.934 122.820 -0.004 0.000 2.169 205 A HA 0.032 4.344 4.320 -0.014 0.000 0.212 205 A C 0.232 177.809 177.584 -0.011 0.000 1.153 205 A CA 0.834 52.870 52.037 -0.003 0.000 0.756 205 A CB -0.422 18.581 19.000 0.006 0.000 0.813 205 A HN 0.393 nan 8.150 nan 0.000 0.471 206 E N -0.103 120.083 120.200 -0.023 0.000 2.389 206 E HA -0.175 4.166 4.350 -0.014 0.000 0.243 206 E C -0.039 176.544 176.600 -0.029 0.000 1.154 206 E CA 0.490 56.871 56.400 -0.031 0.000 0.723 206 E CB -2.256 27.430 29.700 -0.023 0.000 1.261 206 E HN 0.839 nan 8.360 nan 0.000 0.390 207 S N -1.888 113.794 115.700 -0.029 0.000 2.638 207 S HA 0.718 5.179 4.470 -0.014 0.000 0.274 207 S C 0.247 174.833 174.600 -0.023 0.000 1.157 207 S CA -0.605 57.584 58.200 -0.019 0.000 0.826 207 S CB 1.982 65.182 63.200 -0.001 0.000 1.139 207 S HN 0.574 nan 8.310 nan 0.000 0.474 208 V N 0.141 120.046 119.914 -0.015 0.000 3.503 208 V HA 0.594 4.706 4.120 -0.014 0.000 0.300 208 V C 1.226 177.339 176.094 0.032 0.000 1.099 208 V CA 0.432 62.728 62.300 -0.006 0.000 1.117 208 V CB 0.671 32.489 31.823 -0.008 0.000 1.122 208 V HN 1.700 nan 8.190 nan 0.000 0.476 209 V N -0.465 119.484 119.914 0.058 0.000 3.502 209 V HA 0.467 4.579 4.120 -0.014 0.000 0.288 209 V C 0.516 176.628 176.094 0.030 0.000 1.461 209 V CA 0.605 62.943 62.300 0.064 0.000 1.029 209 V CB -0.770 31.122 31.823 0.116 0.000 0.843 209 V HN 0.953 nan 8.190 nan 0.000 0.438 210 I N -2.448 118.138 120.570 0.028 0.000 2.693 210 I HA 0.631 4.793 4.170 -0.014 0.000 0.303 210 I C 1.034 177.175 176.117 0.040 0.000 1.025 210 I CA -0.807 60.508 61.300 0.025 0.000 1.086 210 I CB 2.240 40.250 38.000 0.016 0.000 1.268 210 I HN -0.033 nan 8.210 nan 0.000 0.440 211 K N 2.974 123.398 120.400 0.040 0.000 2.021 211 K HA 0.245 4.556 4.320 -0.014 0.000 0.205 211 K C -1.518 175.111 176.600 0.049 0.000 1.047 211 K CA 0.428 56.740 56.287 0.042 0.000 0.943 211 K CB -0.892 31.629 32.500 0.035 0.000 0.725 211 K HN 0.621 nan 8.250 nan 0.000 0.439 212 P HA 0.011 nan 4.420 nan 0.000 0.269 212 P C -1.135 176.209 177.300 0.074 0.000 1.215 212 P CA 0.455 63.585 63.100 0.051 0.000 0.780 212 P CB 0.555 32.284 31.700 0.047 0.000 0.898 213 K N 0.770 121.207 120.400 0.061 0.000 3.069 213 K HA -0.224 4.088 4.320 -0.014 0.000 0.267 213 K C -0.196 176.489 176.600 0.140 0.000 1.082 213 K CA 0.801 57.126 56.287 0.064 0.000 0.782 213 K CB -1.750 30.796 32.500 0.077 0.000 1.230 213 K HN 0.571 nan 8.250 nan 0.000 0.488 214 D N -1.687 118.790 120.400 0.127 0.000 2.882 214 D HA -0.233 4.398 4.640 -0.014 0.000 0.229 214 D C 0.879 177.346 176.300 0.279 0.000 1.167 214 D CA 1.980 56.089 54.000 0.182 0.000 0.759 214 D CB -1.301 39.607 40.800 0.181 0.000 1.088 214 D HN 0.882 nan 8.370 nan 0.000 0.425 215 G N -1.280 107.647 108.800 0.211 0.000 2.176 215 G HA2 -0.299 3.653 3.960 -0.014 0.000 0.232 215 G HA3 -0.299 3.653 3.960 -0.014 0.000 0.232 215 G C 0.123 175.064 174.900 0.068 0.000 0.986 215 G CA -0.040 45.121 45.100 0.101 0.000 0.643 215 G HN 0.310 nan 8.290 nan 0.000 0.522 216 F N 1.346 121.297 119.950 0.001 0.000 2.412 216 F HA 0.622 5.147 4.527 -0.004 0.000 0.348 216 F C 1.071 176.871 175.800 -0.001 0.000 1.102 216 F CA 0.531 58.530 58.000 -0.003 0.000 1.196 216 F CB 1.746 40.743 39.000 -0.004 0.000 1.144 216 F HN 0.349 nan 8.300 nan 0.000 0.541 217 G N 0.752 109.622 108.800 0.116 0.000 2.660 217 G HA2 0.508 4.459 3.960 -0.014 0.000 0.290 217 G HA3 0.508 4.459 3.960 -0.014 0.000 0.290 217 G C -0.855 174.074 174.900 0.047 0.000 1.432 217 G CA -0.613 44.531 45.100 0.073 0.000 0.807 217 G HN 0.846 nan 8.290 nan 0.000 0.485 218 G N -0.545 108.283 108.800 0.046 0.000 2.441 218 G HA2 0.461 4.413 3.960 -0.014 0.000 0.243 218 G HA3 0.461 4.413 3.960 -0.014 0.000 0.243 218 G C -0.146 174.763 174.900 0.016 0.000 1.281 218 G CA -0.232 44.895 45.100 0.045 0.000 0.854 218 G HN 0.443 nan 8.290 nan 0.000 0.560 219 I N 1.569 122.149 120.570 0.017 0.000 2.412 219 I HA 0.559 4.721 4.170 -0.014 0.000 0.296 219 I C 0.854 177.015 176.117 0.073 0.000 0.987 219 I CA -0.288 61.007 61.300 -0.008 0.000 1.180 219 I CB 1.030 38.976 38.000 -0.090 0.000 1.340 219 I HN 0.587 nan 8.210 nan 0.000 0.455 220 G N 2.341 111.202 108.800 0.102 0.000 3.015 220 G HA2 0.757 4.709 3.960 -0.014 0.000 0.281 220 G HA3 0.757 4.709 3.960 -0.014 0.000 0.281 220 G C -0.226 174.782 174.900 0.181 0.000 1.386 220 G CA -0.256 44.926 45.100 0.135 0.000 0.959 220 G HN 1.025 nan 8.290 nan 0.000 0.522 221 G N -1.245 107.640 108.800 0.142 0.000 2.545 221 G HA2 0.297 4.249 3.960 -0.014 0.000 0.216 221 G HA3 0.297 4.249 3.960 -0.014 0.000 0.216 221 G C 1.270 176.234 174.900 0.107 0.000 1.314 221 G CA 0.928 46.090 45.100 0.104 0.000 0.906 221 G HN 1.904 nan 8.290 nan 0.000 0.563 222 A N -1.559 121.273 122.820 0.019 0.000 1.969 222 A HA 0.203 4.515 4.320 -0.014 0.000 0.218 222 A C 2.064 179.674 177.584 0.043 0.000 1.169 222 A CA 2.474 54.509 52.037 -0.004 0.000 0.635 222 A CB -0.549 18.391 19.000 -0.100 0.000 0.810 222 A HN 1.008 nan 8.150 nan 0.000 0.445 223 Y N 0.369 120.699 120.300 0.049 0.000 2.241 223 Y HA -0.205 4.339 4.550 -0.011 0.000 0.286 223 Y C 2.044 177.993 175.900 0.082 0.000 1.166 223 Y CA 1.647 59.783 58.100 0.060 0.000 1.203 223 Y CB -0.408 38.086 38.460 0.056 0.000 0.977 223 Y HN 0.565 nan 8.280 nan 0.000 0.529 224 I N -3.009 117.717 120.570 0.261 0.000 4.018 224 I HA 0.184 4.346 4.170 -0.014 0.000 0.337 224 I C 1.885 178.109 176.117 0.178 0.000 1.327 224 I CA 0.198 61.629 61.300 0.218 0.000 1.100 224 I CB -0.080 38.042 38.000 0.204 0.000 1.025 224 I HN -0.101 nan 8.210 nan 0.000 0.396 225 K N 2.128 122.619 120.400 0.153 0.000 2.063 225 K HA -0.051 4.261 4.320 -0.014 0.000 0.208 225 K C -0.586 176.063 176.600 0.082 0.000 1.048 225 K CA 1.797 58.159 56.287 0.125 0.000 0.928 225 K CB -0.774 31.790 32.500 0.108 0.000 0.713 225 K HN 0.295 nan 8.250 nan 0.000 0.442 226 P HA -0.090 nan 4.420 nan 0.000 0.216 226 P C 0.907 178.258 177.300 0.085 0.000 1.153 226 P CA 1.459 64.603 63.100 0.073 0.000 0.848 226 P CB 0.020 31.776 31.700 0.094 0.000 0.787 227 T N -0.963 113.674 114.554 0.139 0.000 2.857 227 T HA -0.035 4.307 4.350 -0.014 0.000 0.266 227 T C 1.852 176.613 174.700 0.102 0.000 1.048 227 T CA 1.388 63.572 62.100 0.140 0.000 1.139 227 T CB -0.759 68.242 68.868 0.222 0.000 0.874 227 T HN 0.017 nan 8.240 nan 0.000 0.455 228 A N 1.431 124.323 122.820 0.120 0.000 1.873 228 A HA 0.036 4.348 4.320 -0.014 0.000 0.215 228 A C 2.256 179.874 177.584 0.057 0.000 1.186 228 A CA 1.134 53.262 52.037 0.152 0.000 0.616 228 A CB -0.861 18.284 19.000 0.241 0.000 0.823 228 A HN 0.460 nan 8.150 nan 0.000 0.442 229 L N -0.644 120.525 121.223 -0.091 0.000 2.079 229 L HA -0.227 4.105 4.340 -0.014 0.000 0.210 229 L C 3.078 179.887 176.870 -0.101 0.000 1.081 229 L CA 1.061 55.769 54.840 -0.220 0.000 0.752 229 L CB -0.584 41.337 42.059 -0.230 0.000 0.896 229 L HN 0.447 nan 8.230 nan 0.000 0.433 230 A N -0.006 122.787 122.820 -0.044 0.000 1.902 230 A HA -0.222 4.090 4.320 -0.014 0.000 0.217 230 A C 2.134 179.646 177.584 -0.121 0.000 1.181 230 A CA 1.893 53.891 52.037 -0.067 0.000 0.623 230 A CB -0.599 18.401 19.000 0.000 0.000 0.818 230 A HN 0.475 nan 8.150 nan 0.000 0.443 231 N N -0.079 118.654 118.700 0.055 0.000 2.142 231 N HA -0.107 4.625 4.740 -0.014 0.000 0.186 231 N C 1.804 177.433 175.510 0.198 0.000 1.023 231 N CA 1.560 54.732 53.050 0.203 0.000 0.852 231 N CB -0.200 38.530 38.487 0.406 0.000 0.998 231 N HN 0.270 nan 8.380 nan 0.000 0.424 232 V N 1.762 121.786 119.914 0.183 0.000 2.255 232 V HA -0.238 3.873 4.120 -0.014 0.000 0.247 232 V C 2.535 178.702 176.094 0.122 0.000 1.051 232 V CA 1.603 64.025 62.300 0.203 0.000 1.018 232 V CB -0.450 31.464 31.823 0.150 0.000 0.641 232 V HN 0.220 nan 8.190 nan 0.000 0.445 233 R N 0.895 121.389 120.500 -0.010 0.000 2.081 233 R HA -0.107 4.225 4.340 -0.014 0.000 0.235 233 R C 2.111 178.366 176.300 -0.075 0.000 1.131 233 R CA 1.973 58.057 56.100 -0.026 0.000 0.960 233 R CB -0.922 29.327 30.300 -0.085 0.000 0.856 233 R HN 0.462 nan 8.270 nan 0.000 0.436 234 A N -0.880 121.739 122.820 -0.335 0.000 1.969 234 A HA -0.046 4.265 4.320 -0.014 0.000 0.218 234 A C 1.920 179.238 177.584 -0.444 0.000 1.169 234 A CA 1.143 52.805 52.037 -0.625 0.000 0.635 234 A CB -0.594 17.429 19.000 -1.628 0.000 0.810 234 A HN 0.368 nan 8.150 nan 0.000 0.445 235 F N -2.165 117.728 119.950 -0.094 0.000 2.293 235 F HA 0.001 4.518 4.527 -0.016 0.000 0.297 235 F C 2.051 177.900 175.800 0.082 0.000 1.089 235 F CA 0.693 58.731 58.000 0.063 0.000 1.377 235 F CB -0.712 38.394 39.000 0.176 0.000 1.051 235 F HN 0.418 nan 8.300 nan 0.000 0.511 236 Y N 1.273 121.657 120.300 0.140 0.000 2.224 236 Y HA -0.254 4.287 4.550 -0.014 0.000 0.289 236 Y C 2.680 178.602 175.900 0.036 0.000 1.146 236 Y CA 2.008 60.157 58.100 0.080 0.000 1.182 236 Y CB -0.885 37.588 38.460 0.022 0.000 0.983 236 Y HN 0.108 nan 8.280 nan 0.000 0.524 237 T N -2.648 111.867 114.554 -0.065 0.000 3.113 237 T HA 0.082 4.424 4.350 -0.014 0.000 0.256 237 T C 1.625 176.257 174.700 -0.113 0.000 1.131 237 T CA 0.715 62.723 62.100 -0.153 0.000 1.074 237 T CB -0.089 68.725 68.868 -0.090 0.000 0.944 237 T HN 0.362 nan 8.240 nan 0.000 0.516 238 R N -0.430 120.045 120.500 -0.043 0.000 2.342 238 R HA 0.441 4.772 4.340 -0.014 0.000 0.204 238 R C 0.237 176.563 176.300 0.042 0.000 0.882 238 R CA -0.205 55.895 56.100 -0.000 0.000 1.041 238 R CB 0.242 30.563 30.300 0.035 0.000 1.188 238 R HN 0.315 nan 8.270 nan 0.000 0.598 239 L N 3.258 124.536 121.223 0.093 0.000 2.439 239 L HA 0.127 4.459 4.340 -0.014 0.000 0.269 239 L C 0.379 177.253 176.870 0.006 0.000 1.179 239 L CA -0.377 54.514 54.840 0.085 0.000 0.828 239 L CB 0.502 42.640 42.059 0.130 0.000 1.106 239 L HN 0.115 nan 8.230 nan 0.000 0.467 240 K N 2.916 123.316 120.400 -0.001 0.000 2.518 240 K HA 0.035 4.347 4.320 -0.014 0.000 0.276 240 K C -1.958 174.637 176.600 -0.008 0.000 0.974 240 K CA -0.925 55.349 56.287 -0.021 0.000 0.986 240 K CB 0.287 32.769 32.500 -0.030 0.000 0.901 240 K HN 0.289 nan 8.250 nan 0.000 0.497 241 P HA -0.110 nan 4.420 nan 0.000 0.226 241 P C 0.275 177.586 177.300 0.019 0.000 1.153 241 P CA 0.987 64.090 63.100 0.004 0.000 0.777 241 P CB 0.205 31.900 31.700 -0.008 0.000 0.794 242 E N 0.220 120.420 120.200 0.001 0.000 2.160 242 E HA -0.075 4.267 4.350 -0.014 0.000 0.195 242 E C 0.919 177.527 176.600 0.012 0.000 0.991 242 E CA 0.723 57.119 56.400 -0.006 0.000 0.810 242 E CB -0.648 29.038 29.700 -0.024 0.000 0.742 242 E HN 0.376 nan 8.360 nan 0.000 0.466 243 I N 1.923 122.516 120.570 0.038 0.000 2.297 243 I HA 0.093 4.254 4.170 -0.014 0.000 0.291 243 I C 0.333 176.535 176.117 0.142 0.000 1.033 243 I CA -0.363 60.984 61.300 0.078 0.000 1.253 243 I CB 0.776 38.818 38.000 0.070 0.000 1.396 243 I HN -0.015 nan 8.210 nan 0.000 0.476 244 Q N 5.569 125.475 119.800 0.176 0.000 2.237 244 Q HA 0.634 4.965 4.340 -0.014 0.000 0.219 244 Q C -0.681 175.563 176.000 0.406 0.000 0.999 244 Q CA -0.682 55.290 55.803 0.282 0.000 0.959 244 Q CB 2.165 31.061 28.738 0.263 0.000 1.173 244 Q HN 0.539 nan 8.270 nan 0.000 0.527 245 I N 1.125 121.939 120.570 0.408 0.000 2.509 245 I HA 0.391 4.552 4.170 -0.014 0.000 0.293 245 I C -0.664 175.573 176.117 0.200 0.000 1.020 245 I CA -0.652 60.842 61.300 0.324 0.000 1.088 245 I CB 1.564 39.732 38.000 0.279 0.000 1.267 245 I HN 0.367 nan 8.210 nan 0.000 0.430 246 I N 4.435 125.072 120.570 0.112 0.000 2.354 246 I HA 0.425 4.587 4.170 -0.014 0.000 0.292 246 I C 0.516 176.630 176.117 -0.006 0.000 0.989 246 I CA -0.401 60.836 61.300 -0.105 0.000 1.188 246 I CB 1.684 39.537 38.000 -0.245 0.000 1.342 246 I HN 0.630 nan 8.210 nan 0.000 0.457 247 G N 3.876 112.636 108.800 -0.067 0.000 2.343 247 G HA2 0.650 4.601 3.960 -0.014 0.000 0.319 247 G HA3 0.650 4.601 3.960 -0.014 0.000 0.319 247 G C -0.673 174.090 174.900 -0.229 0.000 1.126 247 G CA -0.174 44.925 45.100 -0.002 0.000 0.889 247 G HN 0.524 nan 8.290 nan 0.000 0.457 248 T N -0.194 114.316 114.554 -0.073 0.000 2.916 248 T HA 0.781 5.123 4.350 -0.014 0.000 0.298 248 T C -0.082 174.655 174.700 0.062 0.000 1.031 248 T CA 0.092 62.142 62.100 -0.083 0.000 0.993 248 T CB 1.968 70.839 68.868 0.004 0.000 1.045 248 T HN 1.672 nan 8.240 nan 0.000 0.454 249 G N 0.268 109.114 108.800 0.076 0.000 2.693 249 G HA2 0.457 4.409 3.960 -0.014 0.000 0.290 249 G HA3 0.457 4.409 3.960 -0.014 0.000 0.290 249 G C 0.523 175.560 174.900 0.228 0.000 1.378 249 G CA 0.036 45.243 45.100 0.180 0.000 1.120 249 G HN 1.527 nan 8.290 nan 0.000 0.609 250 G N 0.305 109.198 108.800 0.156 0.000 2.153 250 G HA2 -0.213 3.739 3.960 -0.014 0.000 0.252 250 G HA3 -0.213 3.739 3.960 -0.014 0.000 0.252 250 G C 0.500 175.481 174.900 0.135 0.000 0.994 250 G CA 0.530 45.715 45.100 0.142 0.000 0.698 250 G HN 1.471 nan 8.290 nan 0.000 0.521 251 I N 0.455 121.089 120.570 0.107 0.000 2.322 251 I HA 0.336 4.498 4.170 -0.014 0.000 0.292 251 I C 1.167 177.309 176.117 0.042 0.000 1.060 251 I CA 0.285 61.642 61.300 0.095 0.000 1.309 251 I CB 1.277 39.315 38.000 0.064 0.000 1.415 251 I HN 0.359 nan 8.210 nan 0.000 0.492 252 E N 3.688 123.908 120.200 0.034 0.000 2.444 252 E HA 0.045 4.387 4.350 -0.014 0.000 0.209 252 E C 0.326 176.906 176.600 -0.033 0.000 0.806 252 E CA 0.166 56.553 56.400 -0.021 0.000 1.240 252 E CB 0.740 30.431 29.700 -0.015 0.000 1.238 252 E HN 0.698 nan 8.360 nan 0.000 0.591 253 T N -3.381 111.182 114.554 0.016 0.000 2.940 253 T HA 0.524 4.866 4.350 -0.014 0.000 0.288 253 T C 1.192 175.934 174.700 0.070 0.000 1.045 253 T CA -0.292 61.816 62.100 0.013 0.000 1.018 253 T CB 1.388 70.266 68.868 0.017 0.000 1.151 253 T HN 0.006 nan 8.240 nan 0.000 0.529 254 G N -0.626 108.212 108.800 0.063 0.000 2.432 254 G HA2 -0.184 3.768 3.960 -0.014 0.000 0.219 254 G HA3 -0.184 3.768 3.960 -0.014 0.000 0.219 254 G C 1.273 176.281 174.900 0.180 0.000 1.135 254 G CA 0.896 46.081 45.100 0.143 0.000 0.767 254 G HN 0.836 nan 8.290 nan 0.000 0.550 255 Q N 0.364 120.228 119.800 0.107 0.000 2.084 255 Q HA -0.158 4.174 4.340 -0.014 0.000 0.202 255 Q C 1.924 178.050 176.000 0.210 0.000 0.978 255 Q CA 1.724 57.604 55.803 0.130 0.000 0.844 255 Q CB -0.188 28.582 28.738 0.053 0.000 0.898 255 Q HN 0.373 nan 8.270 nan 0.000 0.426 256 D N 0.298 120.802 120.400 0.173 0.000 2.123 256 D HA -0.162 4.469 4.640 -0.014 0.000 0.196 256 D C 1.713 178.193 176.300 0.301 0.000 0.992 256 D CA 1.388 55.516 54.000 0.212 0.000 0.833 256 D CB -0.249 40.660 40.800 0.181 0.000 0.954 256 D HN 0.404 nan 8.370 nan 0.000 0.455 257 A N 0.613 123.620 122.820 0.312 0.000 1.873 257 A HA -0.163 4.149 4.320 -0.014 0.000 0.215 257 A C 2.109 179.883 177.584 0.317 0.000 1.186 257 A CA 0.942 53.179 52.037 0.333 0.000 0.616 257 A CB -1.062 18.224 19.000 0.478 0.000 0.823 257 A HN 0.212 nan 8.150 nan 0.000 0.442 258 F N 1.167 121.222 119.950 0.175 0.000 2.120 258 F HA -0.238 4.281 4.527 -0.013 0.000 0.300 258 F C 2.189 178.066 175.800 0.128 0.000 1.095 258 F CA 2.361 60.438 58.000 0.129 0.000 1.249 258 F CB -0.289 38.705 39.000 -0.010 0.000 0.995 258 F HN 0.404 nan 8.300 nan 0.000 0.480 259 E N -1.178 119.116 120.200 0.155 0.000 2.051 259 E HA -0.246 4.096 4.350 -0.014 0.000 0.192 259 E C 2.210 178.773 176.600 -0.062 0.000 0.991 259 E CA 1.382 57.783 56.400 0.003 0.000 0.799 259 E CB -0.496 29.234 29.700 0.050 0.000 0.748 259 E HN 0.545 nan 8.360 nan 0.000 0.449 260 H N 0.392 119.455 119.070 -0.012 0.000 2.387 260 H HA -0.102 4.446 4.556 -0.014 0.000 0.299 260 H C 2.282 177.533 175.328 -0.128 0.000 1.099 260 H CA 1.088 57.106 56.048 -0.051 0.000 1.315 260 H CB 0.036 29.791 29.762 -0.012 0.000 1.380 260 H HN 0.164 nan 8.280 nan 0.000 0.513 261 L N -0.123 121.107 121.223 0.012 0.000 2.109 261 L HA -0.164 4.168 4.340 -0.014 0.000 0.207 261 L C 2.559 179.264 176.870 -0.275 0.000 1.086 261 L CA 0.261 55.048 54.840 -0.088 0.000 0.760 261 L CB -0.257 41.838 42.059 0.059 0.000 0.910 261 L HN 0.142 nan 8.230 nan 0.000 0.437 262 L N -0.379 120.692 121.223 -0.254 0.000 2.079 262 L HA -0.235 4.097 4.340 -0.014 0.000 0.210 262 L C 2.431 179.107 176.870 -0.324 0.000 1.081 262 L CA 1.670 56.334 54.840 -0.293 0.000 0.752 262 L CB -0.569 41.273 42.059 -0.363 0.000 0.896 262 L HN 0.302 nan 8.230 nan 0.000 0.433 263 C N -0.432 118.693 119.300 -0.291 0.000 2.448 263 C HA 0.320 4.772 4.460 -0.014 0.000 0.280 263 C C 1.896 176.575 174.990 -0.518 0.000 1.398 263 C CA 0.620 59.467 59.018 -0.284 0.000 1.774 263 C CB -1.255 26.371 27.740 -0.189 0.000 1.888 263 C HN 0.844 nan 8.230 nan 0.000 0.519 264 G N -0.970 107.380 108.800 -0.751 0.000 2.273 264 G HA2 0.153 4.104 3.960 -0.014 0.000 0.162 264 G HA3 0.153 4.104 3.960 -0.014 0.000 0.162 264 G C 0.084 174.665 174.900 -0.530 0.000 1.006 264 G CA 0.016 44.276 45.100 -1.399 0.000 0.704 264 G HN 0.748 nan 8.290 nan 0.000 0.487 265 A N 0.185 122.882 122.820 -0.204 0.000 2.462 265 A HA 0.668 4.980 4.320 -0.014 0.000 0.243 265 A C 1.329 178.958 177.584 0.075 0.000 1.076 265 A CA 1.592 53.630 52.037 0.002 0.000 0.773 265 A CB 0.494 19.510 19.000 0.027 0.000 1.010 265 A HN 0.526 nan 8.150 nan 0.000 0.493 266 T N 1.656 116.239 114.554 0.047 0.000 3.056 266 T HA 0.200 4.542 4.350 -0.014 0.000 0.241 266 T C 0.748 175.284 174.700 -0.272 0.000 1.006 266 T CA 0.433 62.508 62.100 -0.040 0.000 1.115 266 T CB -0.053 68.879 68.868 0.107 0.000 0.939 266 T HN 0.594 nan 8.240 nan 0.000 0.462 267 M N 1.168 120.468 119.600 -0.501 0.000 2.705 267 M HA 0.575 5.047 4.480 -0.014 0.000 0.311 267 M C -1.052 174.968 176.300 -0.467 0.000 1.214 267 M CA -0.760 54.155 55.300 -0.642 0.000 0.920 267 M CB 1.506 33.458 32.600 -1.079 0.000 1.687 267 M HN 0.044 nan 8.290 nan 0.000 0.481 268 L N 1.070 122.035 121.223 -0.430 0.000 2.408 268 L HA 0.497 4.829 4.340 -0.014 0.000 0.268 268 L C -0.603 176.159 176.870 -0.180 0.000 0.986 268 L CA -0.603 54.053 54.840 -0.307 0.000 0.820 268 L CB 2.306 44.182 42.059 -0.306 0.000 1.303 268 L HN 0.623 nan 8.230 nan 0.000 0.411 269 Q N 3.377 123.089 119.800 -0.146 0.000 2.345 269 Q HA 0.662 4.994 4.340 -0.014 0.000 0.268 269 Q C -1.182 174.827 176.000 0.016 0.000 1.054 269 Q CA -0.716 55.061 55.803 -0.043 0.000 0.835 269 Q CB 3.386 32.074 28.738 -0.083 0.000 1.339 269 Q HN 0.501 nan 8.270 nan 0.000 0.447 270 I N 1.192 121.809 120.570 0.079 0.000 2.362 270 I HA 0.365 4.527 4.170 -0.014 0.000 0.289 270 I C 0.534 176.674 176.117 0.039 0.000 0.994 270 I CA -0.357 60.963 61.300 0.034 0.000 1.158 270 I CB 1.576 39.544 38.000 -0.053 0.000 1.315 270 I HN 0.830 nan 8.210 nan 0.000 0.451 271 G N 2.992 111.819 108.800 0.046 0.000 2.606 271 G HA2 0.005 3.956 3.960 -0.014 0.000 0.213 271 G HA3 0.005 3.956 3.960 -0.014 0.000 0.213 271 G C 1.074 176.031 174.900 0.094 0.000 2.020 271 G CA 0.470 45.617 45.100 0.077 0.000 0.814 271 G HN 0.458 nan 8.290 nan 0.000 0.685 272 T N 2.100 116.716 114.554 0.103 0.000 2.649 272 T HA -0.210 4.132 4.350 -0.014 0.000 0.268 272 T C 2.604 177.363 174.700 0.099 0.000 1.036 272 T CA 2.266 64.439 62.100 0.121 0.000 1.157 272 T CB -0.514 68.415 68.868 0.102 0.000 0.861 272 T HN 0.433 nan 8.240 nan 0.000 0.445 273 A N 0.609 123.449 122.820 0.033 0.000 2.014 273 A HA 0.116 4.427 4.320 -0.014 0.000 0.218 273 A C 2.210 179.761 177.584 -0.055 0.000 1.163 273 A CA 1.022 53.049 52.037 -0.017 0.000 0.652 273 A CB -0.533 18.430 19.000 -0.062 0.000 0.808 273 A HN 0.433 nan 8.150 nan 0.000 0.449 274 L N -1.261 119.923 121.223 -0.065 0.000 2.109 274 L HA -0.078 4.254 4.340 -0.014 0.000 0.207 274 L C 2.217 179.074 176.870 -0.021 0.000 1.086 274 L CA 2.166 56.932 54.840 -0.123 0.000 0.760 274 L CB -0.800 41.179 42.059 -0.133 0.000 0.910 274 L HN 0.554 nan 8.230 nan 0.000 0.437 275 H N 0.521 119.563 119.070 -0.047 0.000 2.319 275 H HA -0.186 4.363 4.556 -0.013 0.000 0.297 275 H C 2.020 177.320 175.328 -0.047 0.000 1.097 275 H CA 2.266 58.273 56.048 -0.068 0.000 1.285 275 H CB 0.319 29.997 29.762 -0.139 0.000 1.368 275 H HN 0.398 nan 8.280 nan 0.000 0.495 276 K N -0.149 120.346 120.400 0.158 0.000 2.103 276 K HA -0.091 4.221 4.320 -0.014 0.000 0.204 276 K C 2.169 178.782 176.600 0.021 0.000 1.052 276 K CA 1.257 57.607 56.287 0.105 0.000 0.945 276 K CB 0.191 32.736 32.500 0.074 0.000 0.722 276 K HN 0.351 nan 8.250 nan 0.000 0.443 277 E N -0.398 119.786 120.200 -0.027 0.000 2.340 277 E HA 0.065 4.407 4.350 -0.014 0.000 0.198 277 E C 0.187 176.737 176.600 -0.083 0.000 0.961 277 E CA 0.417 56.778 56.400 -0.064 0.000 0.905 277 E CB 0.664 30.301 29.700 -0.105 0.000 0.884 277 E HN 0.278 nan 8.360 nan 0.000 0.491 278 G N 0.791 109.530 108.800 -0.102 0.000 2.756 278 G HA2 -0.177 3.775 3.960 -0.014 0.000 0.678 278 G HA3 -0.177 3.775 3.960 -0.014 0.000 0.678 278 G C -2.277 172.492 174.900 -0.219 0.000 1.349 278 G CA -0.365 44.659 45.100 -0.126 0.000 0.847 278 G HN 0.056 nan 8.290 nan 0.000 0.548 279 P HA 0.141 nan 4.420 nan 0.000 0.234 279 P C 1.871 179.143 177.300 -0.047 0.000 1.167 279 P CA 1.766 64.780 63.100 -0.142 0.000 0.763 279 P CB 0.038 31.646 31.700 -0.153 0.000 0.835 280 A N -0.221 122.545 122.820 -0.090 0.000 2.125 280 A HA -0.175 4.137 4.320 -0.014 0.000 0.219 280 A C 2.049 179.552 177.584 -0.134 0.000 1.156 280 A CA 0.844 52.837 52.037 -0.072 0.000 0.671 280 A CB -1.619 17.342 19.000 -0.064 0.000 0.794 280 A HN 0.239 nan 8.150 nan 0.000 0.459 281 I N -1.578 118.832 120.570 -0.266 0.000 2.248 281 I HA -0.286 3.875 4.170 -0.014 0.000 0.248 281 I C 2.009 177.871 176.117 -0.425 0.000 1.107 281 I CA 1.684 62.750 61.300 -0.390 0.000 1.373 281 I CB -0.128 37.550 38.000 -0.537 0.000 1.055 281 I HN 0.358 nan 8.210 nan 0.000 0.418 282 F N 0.891 120.725 119.950 -0.193 0.000 2.186 282 F HA -0.206 4.313 4.527 -0.014 0.000 0.299 282 F C 2.211 177.892 175.800 -0.198 0.000 1.090 282 F CA 1.834 59.693 58.000 -0.236 0.000 1.307 282 F CB -0.822 38.093 39.000 -0.141 0.000 1.019 282 F HN 0.184 nan 8.300 nan 0.000 0.489 283 D N -0.042 120.380 120.400 0.037 0.000 2.117 283 D HA -0.165 4.466 4.640 -0.014 0.000 0.198 283 D C 2.393 178.666 176.300 -0.045 0.000 0.982 283 D CA 1.066 55.070 54.000 0.007 0.000 0.828 283 D CB -0.078 40.727 40.800 0.008 0.000 0.967 283 D HN 0.067 nan 8.370 nan 0.000 0.464 284 R N 0.073 120.520 120.500 -0.088 0.000 2.080 284 R HA -0.105 4.227 4.340 -0.014 0.000 0.236 284 R C 2.477 178.703 176.300 -0.122 0.000 1.137 284 R CA 1.396 57.438 56.100 -0.098 0.000 0.943 284 R CB -0.518 29.714 30.300 -0.115 0.000 0.846 284 R HN 0.330 nan 8.270 nan 0.000 0.431 285 I N 0.304 120.737 120.570 -0.228 0.000 2.439 285 I HA -0.170 3.991 4.170 -0.014 0.000 0.251 285 I C 1.936 177.929 176.117 -0.207 0.000 1.139 285 I CA 0.867 61.995 61.300 -0.287 0.000 1.438 285 I CB 0.096 37.767 38.000 -0.548 0.000 1.085 285 I HN 0.289 nan 8.210 nan 0.000 0.427 286 I N 0.866 121.325 120.570 -0.184 0.000 2.179 286 I HA -0.329 3.833 4.170 -0.014 0.000 0.242 286 I C 2.383 178.562 176.117 0.103 0.000 1.088 286 I CA 1.515 62.874 61.300 0.098 0.000 1.357 286 I CB -0.251 37.824 38.000 0.126 0.000 1.051 286 I HN 0.125 nan 8.210 nan 0.000 0.409 287 K N 0.436 120.859 120.400 0.039 0.000 2.057 287 K HA -0.197 4.115 4.320 -0.014 0.000 0.207 287 K C 1.982 178.603 176.600 0.034 0.000 1.049 287 K CA 1.463 57.772 56.287 0.037 0.000 0.931 287 K CB -0.144 32.363 32.500 0.011 0.000 0.714 287 K HN 0.360 nan 8.250 nan 0.000 0.440 288 E N 0.730 120.939 120.200 0.015 0.000 2.058 288 E HA -0.221 4.121 4.350 -0.014 0.000 0.194 288 E C 1.995 178.628 176.600 0.054 0.000 0.997 288 E CA 1.019 57.429 56.400 0.017 0.000 0.801 288 E CB -0.104 29.596 29.700 -0.000 0.000 0.746 288 E HN 0.101 nan 8.360 nan 0.000 0.450 289 L N 1.642 122.945 121.223 0.134 0.000 2.046 289 L HA -0.171 4.161 4.340 -0.014 0.000 0.208 289 L C 1.919 178.884 176.870 0.158 0.000 1.077 289 L CA 1.818 56.778 54.840 0.200 0.000 0.747 289 L CB -0.258 42.026 42.059 0.376 0.000 0.896 289 L HN 0.039 nan 8.230 nan 0.000 0.432 290 E N -0.793 119.498 120.200 0.152 0.000 2.118 290 E HA -0.289 4.053 4.350 -0.014 0.000 0.195 290 E C 1.996 178.636 176.600 0.067 0.000 0.992 290 E CA 1.227 57.703 56.400 0.127 0.000 0.804 290 E CB -0.031 29.737 29.700 0.113 0.000 0.741 290 E HN 0.509 nan 8.360 nan 0.000 0.458 291 E N 1.178 121.397 120.200 0.032 0.000 2.106 291 E HA -0.149 4.193 4.350 -0.014 0.000 0.192 291 E C 1.797 178.363 176.600 -0.056 0.000 0.984 291 E CA 0.935 57.329 56.400 -0.010 0.000 0.806 291 E CB -0.185 29.505 29.700 -0.017 0.000 0.750 291 E HN 0.247 nan 8.360 nan 0.000 0.458 292 I N -0.096 120.422 120.570 -0.086 0.000 2.142 292 I HA -0.302 3.860 4.170 -0.014 0.000 0.240 292 I C 2.506 178.494 176.117 -0.214 0.000 1.078 292 I CA 1.399 62.569 61.300 -0.217 0.000 1.343 292 I CB -0.258 37.541 38.000 -0.335 0.000 1.046 292 I HN 0.208 nan 8.210 nan 0.000 0.405 293 M N 0.116 119.680 119.600 -0.059 0.000 2.108 293 M HA -0.217 4.254 4.480 -0.014 0.000 0.261 293 M C 1.997 178.303 176.300 0.009 0.000 1.066 293 M CA 1.674 57.023 55.300 0.082 0.000 1.107 293 M CB -0.517 32.257 32.600 0.290 0.000 1.356 293 M HN 0.247 nan 8.290 nan 0.000 0.406 294 N N -0.077 118.624 118.700 0.002 0.000 2.120 294 N HA -0.145 4.587 4.740 -0.014 0.000 0.188 294 N C 1.707 177.172 175.510 -0.075 0.000 1.024 294 N CA 1.109 54.152 53.050 -0.012 0.000 0.852 294 N CB -0.339 38.148 38.487 -0.001 0.000 1.003 294 N HN 0.403 nan 8.380 nan 0.000 0.424 295 Q N 0.777 120.509 119.800 -0.113 0.000 2.170 295 Q HA -0.039 4.293 4.340 -0.014 0.000 0.203 295 Q C 1.209 177.086 176.000 -0.206 0.000 0.976 295 Q CA 1.050 56.768 55.803 -0.141 0.000 0.858 295 Q CB -0.071 28.578 28.738 -0.149 0.000 0.907 295 Q HN 0.423 nan 8.270 nan 0.000 0.433 296 K N -0.943 119.265 120.400 -0.321 0.000 2.404 296 K HA 0.122 4.433 4.320 -0.014 0.000 0.194 296 K C 0.794 177.081 176.600 -0.521 0.000 1.023 296 K CA 0.466 56.439 56.287 -0.523 0.000 1.094 296 K CB 0.503 32.451 32.500 -0.920 0.000 0.841 296 K HN 0.300 nan 8.250 nan 0.000 0.523 297 G N 1.003 109.645 108.800 -0.263 0.000 2.143 297 G HA2 -0.258 3.694 3.960 -0.014 0.000 0.248 297 G HA3 -0.258 3.694 3.960 -0.014 0.000 0.248 297 G C -0.548 174.385 174.900 0.054 0.000 0.991 297 G CA -0.149 44.890 45.100 -0.101 0.000 0.689 297 G HN 0.155 nan 8.290 nan 0.000 0.522 298 Y N 0.086 120.442 120.300 0.094 0.000 2.323 298 Y HA 0.547 5.089 4.550 -0.014 0.000 0.331 298 Y C 1.431 177.421 175.900 0.151 0.000 1.092 298 Y CA -0.956 57.243 58.100 0.167 0.000 1.150 298 Y CB 1.455 40.086 38.460 0.285 0.000 1.200 298 Y HN 0.233 nan 8.280 nan 0.000 0.472 299 Q N 1.107 121.088 119.800 0.302 0.000 2.280 299 Q HA 0.178 4.510 4.340 -0.014 0.000 0.228 299 Q C -0.164 175.935 176.000 0.165 0.000 0.857 299 Q CA 0.142 56.062 55.803 0.194 0.000 0.939 299 Q CB 0.867 29.684 28.738 0.132 0.000 1.114 299 Q HN 0.666 nan 8.270 nan 0.000 0.514 300 S N -1.679 114.118 115.700 0.161 0.000 2.588 300 S HA 0.420 4.881 4.470 -0.014 0.000 0.275 300 S C 0.485 175.071 174.600 -0.023 0.000 1.130 300 S CA -0.737 57.506 58.200 0.071 0.000 0.855 300 S CB 0.801 64.010 63.200 0.014 0.000 1.116 300 S HN 0.120 nan 8.310 nan 0.000 0.472 301 I N 1.254 121.736 120.570 -0.146 0.000 2.493 301 I HA -0.075 4.087 4.170 -0.014 0.000 0.254 301 I C 2.742 178.476 176.117 -0.638 0.000 1.160 301 I CA 1.330 62.309 61.300 -0.536 0.000 1.445 301 I CB -0.604 37.171 38.000 -0.374 0.000 1.086 301 I HN 0.884 nan 8.210 nan 0.000 0.433 302 A N 0.332 122.958 122.820 -0.323 0.000 2.131 302 A HA -0.226 4.086 4.320 -0.014 0.000 0.220 302 A C 1.758 179.211 177.584 -0.218 0.000 1.158 302 A CA 1.672 53.568 52.037 -0.236 0.000 0.665 302 A CB -0.514 18.408 19.000 -0.131 0.000 0.795 302 A HN 0.345 nan 8.150 nan 0.000 0.460 303 D N -0.971 119.285 120.400 -0.240 0.000 2.264 303 D HA -0.081 4.551 4.640 -0.014 0.000 0.208 303 D C 1.019 177.141 176.300 -0.298 0.000 0.966 303 D CA 1.621 55.490 54.000 -0.218 0.000 0.864 303 D CB -0.130 40.543 40.800 -0.211 0.000 0.933 303 D HN 0.787 nan 8.370 nan 0.000 0.499 304 F N -2.652 117.058 119.950 -0.400 0.000 2.974 304 F HA 0.206 4.725 4.527 -0.014 0.000 0.357 304 F C 0.372 176.026 175.800 -0.243 0.000 1.114 304 F CA -0.783 57.008 58.000 -0.349 0.000 1.099 304 F CB -0.741 37.983 39.000 -0.461 0.000 1.205 304 F HN -0.183 nan 8.300 nan 0.000 0.535 305 H N 2.534 121.212 119.070 -0.652 0.000 3.187 305 H HA 0.278 4.825 4.556 -0.014 0.000 0.286 305 H C 1.387 176.551 175.328 -0.273 0.000 0.944 305 H CA 1.803 57.565 56.048 -0.476 0.000 1.429 305 H CB 0.598 30.100 29.762 -0.433 0.000 1.483 305 H HN 0.772 nan 8.280 nan 0.000 0.555 306 G N 4.989 113.258 108.800 -0.885 0.000 2.184 306 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.264 306 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.264 306 G C 0.912 175.700 174.900 -0.187 0.000 0.975 306 G CA 0.518 45.197 45.100 -0.700 0.000 0.642 306 G HN 0.649 nan 8.290 nan 0.000 0.536 307 K N -0.269 120.051 120.400 -0.133 0.000 2.493 307 K HA 0.328 4.640 4.320 -0.014 0.000 0.207 307 K C 0.803 177.397 176.600 -0.010 0.000 1.033 307 K CA -0.658 55.616 56.287 -0.021 0.000 1.161 307 K CB 0.370 32.879 32.500 0.014 0.000 0.873 307 K HN 0.322 nan 8.250 nan 0.000 0.491 308 L N 2.387 123.579 121.223 -0.052 0.000 2.640 308 L HA -0.097 4.235 4.340 -0.014 0.000 0.280 308 L C -0.330 176.541 176.870 0.001 0.000 1.229 308 L CA 1.050 55.870 54.840 -0.034 0.000 0.919 308 L CB 0.041 42.065 42.059 -0.058 0.000 1.168 308 L HN -0.006 nan 8.230 nan 0.000 0.496 309 K N 3.834 124.243 120.400 0.016 0.000 2.183 309 K HA 0.365 4.677 4.320 -0.014 0.000 0.274 309 K C 0.105 176.713 176.600 0.014 0.000 1.009 309 K CA -0.546 55.755 56.287 0.022 0.000 0.888 309 K CB 1.055 33.576 32.500 0.035 0.000 1.078 309 K HN 0.712 nan 8.250 nan 0.000 0.459 310 S N 2.178 117.885 115.700 0.011 0.000 2.614 310 S HA 0.282 4.744 4.470 -0.014 0.000 0.265 310 S C 0.476 175.082 174.600 0.010 0.000 1.303 310 S CA -0.653 57.550 58.200 0.006 0.000 1.000 310 S CB 0.498 63.700 63.200 0.002 0.000 0.935 310 S HN 0.341 nan 8.310 nan 0.000 0.551 311 L N 0.000 121.228 121.223 0.008 0.000 2.949 311 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.065 42.059 0.010 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502