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 1jqv_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 PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPEDGFGGIG 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 0.000 176.377 176.300 0.128 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 0.138 0.000 1.302 2 L N 1.612 122.909 121.223 0.123 0.000 2.628 2 L HA 0.211 4.494 4.340 -0.095 0.000 0.229 2 L C 0.080 176.995 176.870 0.075 0.000 1.137 2 L CA -0.215 54.691 54.840 0.111 0.000 0.909 2 L CB -1.036 41.109 42.059 0.144 0.000 1.137 2 L HN 0.418 nan 8.230 nan 0.000 0.470 3 N N 0.316 119.061 118.700 0.074 0.000 2.294 3 N HA -0.023 4.660 4.740 -0.095 0.000 0.263 3 N C -0.366 175.178 175.510 0.056 0.000 1.281 3 N CA 0.426 53.518 53.050 0.069 0.000 0.846 3 N CB 0.242 38.761 38.487 0.054 0.000 1.061 3 N HN -0.085 nan 8.380 nan 0.000 0.478 4 T N 1.439 116.051 114.554 0.098 0.000 2.900 4 T HA 0.421 4.714 4.350 -0.095 0.000 0.295 4 T C -0.622 174.200 174.700 0.205 0.000 1.044 4 T CA -0.680 61.483 62.100 0.105 0.000 0.995 4 T CB 1.638 70.548 68.868 0.069 0.000 1.072 4 T HN 0.515 nan 8.240 nan 0.000 0.473 5 T N 3.079 117.732 114.554 0.165 0.000 2.786 5 T HA 0.661 4.954 4.350 -0.095 0.000 0.283 5 T C -1.412 173.475 174.700 0.311 0.000 0.992 5 T CA -0.415 61.798 62.100 0.189 0.000 0.954 5 T CB 0.201 69.110 68.868 0.068 0.000 0.934 5 T HN 0.457 nan 8.240 nan 0.000 0.440 6 F N 2.419 122.527 119.950 0.263 0.000 2.588 6 F HA 0.545 5.014 4.527 -0.097 0.000 0.314 6 F C 0.208 176.176 175.800 0.278 0.000 1.134 6 F CA -0.524 57.623 58.000 0.246 0.000 0.961 6 F CB 1.234 40.360 39.000 0.209 0.000 1.239 6 F HN 0.782 nan 8.300 nan 0.000 0.448 7 A N 4.432 126.935 122.820 -0.528 0.000 2.783 7 A HA -0.284 3.979 4.320 -0.095 0.000 0.292 7 A C 0.945 178.464 177.584 -0.108 0.000 1.495 7 A CA 1.248 53.078 52.037 -0.345 0.000 0.787 7 A CB -2.275 16.541 19.000 -0.306 0.000 1.017 7 A HN 1.314 nan 8.150 nan 0.000 0.516 8 N N -3.716 114.943 118.700 -0.068 0.000 2.741 8 N HA -0.219 4.464 4.740 -0.095 0.000 0.251 8 N C 0.126 175.600 175.510 -0.060 0.000 1.112 8 N CA 1.725 54.744 53.050 -0.051 0.000 0.750 8 N CB -1.440 37.007 38.487 -0.067 0.000 1.119 8 N HN 2.053 nan 8.380 nan 0.000 0.561 9 A N 0.117 122.913 122.820 -0.038 0.000 2.384 9 A HA 0.699 4.962 4.320 -0.095 0.000 0.312 9 A C -0.088 177.325 177.584 -0.286 0.000 1.113 9 A CA -0.590 51.326 52.037 -0.201 0.000 0.779 9 A CB 1.622 20.445 19.000 -0.295 0.000 1.307 9 A HN 0.110 nan 8.150 nan 0.000 0.436 10 K N 0.391 120.527 120.400 -0.441 0.000 2.182 10 K HA 0.622 4.885 4.320 -0.095 0.000 0.262 10 K C -1.792 174.464 176.600 -0.573 0.000 0.957 10 K CA 0.031 56.127 56.287 -0.318 0.000 0.842 10 K CB 1.343 33.750 32.500 -0.156 0.000 1.099 10 K HN 0.516 nan 8.250 nan 0.000 0.438 11 F N -0.075 119.908 119.950 0.055 0.000 2.551 11 F HA 0.308 4.778 4.527 -0.095 0.000 0.316 11 F C 1.020 176.841 175.800 0.034 0.000 1.089 11 F CA -0.846 57.185 58.000 0.052 0.000 0.915 11 F CB 1.738 40.769 39.000 0.052 0.000 1.186 11 F HN 0.617 nan 8.300 nan 0.000 0.456 12 A N 2.219 125.164 122.820 0.208 0.000 1.972 12 A HA -0.036 4.227 4.320 -0.095 0.000 0.219 12 A C 0.349 178.017 177.584 0.140 0.000 1.169 12 A CA 1.986 54.106 52.037 0.138 0.000 0.635 12 A CB -0.893 18.177 19.000 0.117 0.000 0.810 12 A HN 0.889 nan 8.150 nan 0.000 0.446 13 N N -3.785 115.006 118.700 0.151 0.000 2.823 13 N HA 0.366 5.049 4.740 -0.095 0.000 0.251 13 N C -2.728 172.762 175.510 -0.032 0.000 1.392 13 N CA -1.142 51.964 53.050 0.093 0.000 0.864 13 N CB 1.005 39.610 38.487 0.195 0.000 1.481 13 N HN -0.184 nan 8.380 nan 0.000 0.508 14 P HA 0.082 nan 4.420 nan 0.000 0.236 14 P C -0.556 176.445 177.300 -0.499 0.000 1.177 14 P CA 0.456 63.291 63.100 -0.442 0.000 0.773 14 P CB 0.007 31.396 31.700 -0.517 0.000 0.878 15 F N 1.127 121.027 119.950 -0.084 0.000 2.484 15 F HA 0.293 4.763 4.527 -0.095 0.000 0.360 15 F C 1.305 177.012 175.800 -0.155 0.000 1.101 15 F CA 0.471 58.453 58.000 -0.030 0.000 1.251 15 F CB 0.055 39.167 39.000 0.186 0.000 1.132 15 F HN -0.189 nan 8.300 nan 0.000 0.570 16 M N 2.412 122.077 119.600 0.108 0.000 2.683 16 M HA 0.301 4.724 4.480 -0.095 0.000 0.274 16 M C -0.813 175.598 176.300 0.185 0.000 1.272 16 M CA -1.175 54.084 55.300 -0.069 0.000 0.833 16 M CB 2.194 34.608 32.600 -0.310 0.000 1.708 16 M HN 0.551 nan 8.290 nan 0.000 0.463 17 N N 0.949 119.741 118.700 0.152 0.000 2.445 17 N HA 0.603 5.286 4.740 -0.095 0.000 0.264 17 N C -1.119 174.441 175.510 0.082 0.000 1.227 17 N CA -0.472 52.723 53.050 0.241 0.000 0.963 17 N CB 1.050 39.672 38.487 0.225 0.000 1.188 17 N HN 0.713 nan 8.380 nan 0.000 0.491 18 A N 0.355 123.222 122.820 0.079 0.000 2.304 18 A HA 0.340 4.603 4.320 -0.095 0.000 0.301 18 A C 0.441 178.052 177.584 0.045 0.000 1.132 18 A CA -0.673 51.386 52.037 0.037 0.000 0.819 18 A CB 0.292 19.319 19.000 0.046 0.000 1.094 18 A HN 0.754 nan 8.150 nan 0.000 0.492 19 S N 0.523 116.240 115.700 0.028 0.000 2.558 19 S HA 0.399 4.812 4.470 -0.095 0.000 0.288 19 S C 1.503 176.119 174.600 0.027 0.000 1.318 19 S CA 1.353 59.565 58.200 0.020 0.000 1.056 19 S CB 0.022 63.232 63.200 0.017 0.000 0.853 19 S HN 2.438 nan 8.310 nan 0.000 0.505 20 G N 2.524 111.330 108.800 0.010 0.000 2.258 20 G HA2 -0.216 3.687 3.960 -0.095 0.000 0.233 20 G HA3 -0.216 3.687 3.960 -0.095 0.000 0.233 20 G C -0.041 174.884 174.900 0.041 0.000 1.006 20 G CA 0.068 45.181 45.100 0.021 0.000 0.620 20 G HN 1.135 nan 8.290 nan 0.000 0.511 21 V N 0.273 120.225 119.914 0.064 0.000 2.384 21 V HA 0.636 4.699 4.120 -0.095 0.000 0.287 21 V C 0.788 176.950 176.094 0.113 0.000 1.020 21 V CA 0.354 62.703 62.300 0.081 0.000 0.850 21 V CB 1.129 33.024 31.823 0.120 0.000 0.987 21 V HN 0.648 nan 8.190 nan 0.000 0.436 22 H N 2.873 121.899 119.070 -0.072 0.000 2.713 22 H HA -0.221 4.278 4.556 -0.095 0.000 0.311 22 H C 0.672 175.986 175.328 -0.023 0.000 1.175 22 H CA 0.995 57.004 56.048 -0.066 0.000 1.143 22 H CB -0.679 29.057 29.762 -0.042 0.000 1.434 22 H HN 1.008 nan 8.280 nan 0.000 0.418 23 C N -2.305 117.007 119.300 0.019 0.000 3.680 23 C HA 0.355 4.758 4.460 -0.095 0.000 0.301 23 C C 1.742 176.752 174.990 0.033 0.000 2.566 23 C CA -0.171 58.874 59.018 0.044 0.000 1.614 23 C CB -1.128 26.653 27.740 0.068 0.000 3.388 23 C HN 0.551 nan 8.230 nan 0.000 0.384 24 M N 3.524 123.127 119.600 0.005 0.000 2.160 24 M HA 0.149 4.571 4.480 -0.095 0.000 0.264 24 M C 1.138 177.522 176.300 0.140 0.000 1.073 24 M CA 2.517 57.855 55.300 0.064 0.000 1.142 24 M CB -0.143 32.442 32.600 -0.024 0.000 1.358 24 M HN 0.644 nan 8.290 nan 0.000 0.422 25 T N -2.678 111.899 114.554 0.039 0.000 2.949 25 T HA 0.434 4.727 4.350 -0.095 0.000 0.287 25 T C 1.185 175.878 174.700 -0.010 0.000 1.034 25 T CA -0.747 61.386 62.100 0.056 0.000 1.018 25 T CB 0.677 69.536 68.868 -0.015 0.000 1.135 25 T HN 0.252 nan 8.240 nan 0.000 0.532 26 I N 0.299 120.854 120.570 -0.025 0.000 2.264 26 I HA -0.131 3.982 4.170 -0.095 0.000 0.248 26 I C 2.811 178.850 176.117 -0.129 0.000 1.111 26 I CA 1.653 62.792 61.300 -0.268 0.000 1.382 26 I CB -0.298 37.610 38.000 -0.153 0.000 1.060 26 I HN 0.880 nan 8.210 nan 0.000 0.418 27 E N 1.000 121.171 120.200 -0.049 0.000 2.077 27 E HA -0.250 4.043 4.350 -0.095 0.000 0.193 27 E C 1.677 178.253 176.600 -0.039 0.000 0.989 27 E CA 1.463 57.845 56.400 -0.030 0.000 0.800 27 E CB 0.114 29.798 29.700 -0.027 0.000 0.746 27 E HN 0.403 nan 8.360 nan 0.000 0.452 28 D N 0.580 120.937 120.400 -0.073 0.000 2.097 28 D HA -0.177 4.406 4.640 -0.095 0.000 0.195 28 D C 2.171 178.484 176.300 0.022 0.000 0.989 28 D CA 0.977 54.935 54.000 -0.070 0.000 0.827 28 D CB -0.280 40.430 40.800 -0.150 0.000 0.966 28 D HN 0.272 nan 8.370 nan 0.000 0.456 29 L N 1.036 122.225 121.223 -0.057 0.000 2.042 29 L HA -0.164 4.119 4.340 -0.095 0.000 0.210 29 L C 2.404 179.168 176.870 -0.177 0.000 1.076 29 L CA 1.011 55.793 54.840 -0.097 0.000 0.749 29 L CB -0.349 41.626 42.059 -0.140 0.000 0.893 29 L HN -0.060 nan 8.230 nan 0.000 0.432 30 E N 0.304 120.469 120.200 -0.058 0.000 2.150 30 E HA -0.195 4.098 4.350 -0.095 0.000 0.193 30 E C 2.039 178.596 176.600 -0.072 0.000 0.985 30 E CA 1.022 57.409 56.400 -0.022 0.000 0.814 30 E CB -0.094 29.630 29.700 0.039 0.000 0.752 30 E HN 0.590 nan 8.360 nan 0.000 0.466 31 E N 0.467 120.645 120.200 -0.038 0.000 2.150 31 E HA -0.080 4.213 4.350 -0.095 0.000 0.193 31 E C 2.290 178.825 176.600 -0.109 0.000 0.985 31 E CA 0.444 56.834 56.400 -0.016 0.000 0.814 31 E CB -0.042 29.728 29.700 0.118 0.000 0.752 31 E HN 0.215 nan 8.360 nan 0.000 0.466 32 L N 0.958 122.063 121.223 -0.197 0.000 2.056 32 L HA -0.153 4.130 4.340 -0.095 0.000 0.207 32 L C 2.641 179.231 176.870 -0.467 0.000 1.078 32 L CA 1.089 55.725 54.840 -0.340 0.000 0.749 32 L CB -0.320 41.494 42.059 -0.408 0.000 0.901 32 L HN 0.051 nan 8.230 nan 0.000 0.433 33 K N 0.596 120.648 120.400 -0.581 0.000 2.097 33 K HA -0.164 4.099 4.320 -0.095 0.000 0.206 33 K C 2.032 178.557 176.600 -0.125 0.000 1.049 33 K CA 1.347 57.430 56.287 -0.340 0.000 0.933 33 K CB -0.039 32.362 32.500 -0.166 0.000 0.717 33 K HN 0.257 nan 8.250 nan 0.000 0.442 34 A N 0.860 123.616 122.820 -0.107 0.000 2.066 34 A HA -0.020 4.243 4.320 -0.095 0.000 0.218 34 A C 1.291 178.849 177.584 -0.044 0.000 1.157 34 A CA 0.926 52.934 52.037 -0.048 0.000 0.670 34 A CB -0.445 18.538 19.000 -0.029 0.000 0.804 34 A HN 0.528 nan 8.150 nan 0.000 0.453 35 S N -1.135 114.520 115.700 -0.075 0.000 2.625 35 S HA 0.175 4.588 4.470 -0.095 0.000 0.262 35 S C 0.664 175.235 174.600 -0.049 0.000 1.223 35 S CA -0.234 57.942 58.200 -0.039 0.000 0.993 35 S CB 0.237 63.432 63.200 -0.008 0.000 1.051 35 S HN 0.298 nan 8.310 nan 0.000 0.562 36 Q N 0.016 119.817 119.800 0.001 0.000 2.403 36 Q HA 0.336 4.619 4.340 -0.095 0.000 0.203 36 Q C 0.694 176.652 176.000 -0.071 0.000 0.932 36 Q CA 0.323 56.134 55.803 0.014 0.000 0.945 36 Q CB -0.654 28.137 28.738 0.087 0.000 1.045 36 Q HN 0.790 nan 8.270 nan 0.000 0.511 37 A N 0.354 122.933 122.820 -0.401 0.000 2.567 37 A HA 0.242 4.505 4.320 -0.095 0.000 0.240 37 A C 1.507 178.981 177.584 -0.184 0.000 1.053 37 A CA 0.727 52.361 52.037 -0.673 0.000 0.755 37 A CB 0.148 18.380 19.000 -1.280 0.000 0.978 37 A HN 0.363 nan 8.150 nan 0.000 0.507 38 G N 1.337 110.107 108.800 -0.050 0.000 2.443 38 G HA2 0.367 4.270 3.960 -0.095 0.000 0.219 38 G HA3 0.367 4.270 3.960 -0.095 0.000 0.219 38 G C 0.600 175.584 174.900 0.140 0.000 1.131 38 G CA 1.452 46.598 45.100 0.076 0.000 0.775 38 G HN 1.872 nan 8.290 nan 0.000 0.547 39 A N -1.666 121.157 122.820 0.004 0.000 2.566 39 A HA 0.693 4.956 4.320 -0.095 0.000 0.290 39 A C -1.490 176.126 177.584 0.053 0.000 1.071 39 A CA -0.704 51.390 52.037 0.095 0.000 0.658 39 A CB 0.679 19.647 19.000 -0.054 0.000 1.285 39 A HN 0.854 nan 8.150 nan 0.000 0.427 40 Y N -1.546 118.732 120.300 -0.036 0.000 2.615 40 Y HA 0.864 5.358 4.550 -0.095 0.000 0.341 40 Y C -1.002 174.925 175.900 0.045 0.000 1.089 40 Y CA -1.537 56.528 58.100 -0.058 0.000 1.049 40 Y CB 1.199 39.654 38.460 -0.010 0.000 1.296 40 Y HN 0.867 nan 8.280 nan 0.000 0.470 41 I N 2.144 122.781 120.570 0.111 0.000 2.689 41 I HA 0.564 4.677 4.170 -0.095 0.000 0.299 41 I C -0.222 175.950 176.117 0.093 0.000 1.059 41 I CA -0.746 60.613 61.300 0.098 0.000 1.055 41 I CB 2.412 40.430 38.000 0.031 0.000 1.243 41 I HN 1.033 nan 8.210 nan 0.000 0.425 42 T N 2.330 116.877 114.554 -0.010 0.000 2.816 42 T HA 0.300 4.593 4.350 -0.095 0.000 0.282 42 T C -0.042 174.491 174.700 -0.278 0.000 0.993 42 T CA -0.625 61.364 62.100 -0.186 0.000 0.994 42 T CB 1.020 69.595 68.868 -0.488 0.000 1.025 42 T HN 0.547 nan 8.240 nan 0.000 0.529 43 K N 1.205 121.369 120.400 -0.394 0.000 2.382 43 K HA 0.198 4.461 4.320 -0.095 0.000 0.275 43 K C -0.063 176.292 176.600 -0.409 0.000 1.009 43 K CA 0.089 56.189 56.287 -0.311 0.000 0.970 43 K CB -0.056 32.307 32.500 -0.228 0.000 0.934 43 K HN 0.611 nan 8.250 nan 0.000 0.479 44 S N 2.706 118.292 115.700 -0.190 0.000 2.546 44 S HA 0.047 4.460 4.470 -0.095 0.000 0.290 44 S C -0.275 174.252 174.600 -0.121 0.000 1.262 44 S CA -0.062 58.066 58.200 -0.119 0.000 1.083 44 S CB -0.310 62.873 63.200 -0.029 0.000 0.859 44 S HN 0.708 nan 8.310 nan 0.000 0.495 45 S N 2.724 118.380 115.700 -0.074 0.000 2.690 45 S HA 0.813 5.226 4.470 -0.095 0.000 0.291 45 S C 0.030 174.740 174.600 0.184 0.000 1.138 45 S CA -0.824 57.428 58.200 0.087 0.000 1.013 45 S CB 1.497 64.833 63.200 0.228 0.000 1.053 45 S HN 0.698 nan 8.310 nan 0.000 0.539 46 T N -0.917 113.758 114.554 0.201 0.000 2.910 46 T HA 0.519 4.812 4.350 -0.095 0.000 0.287 46 T C 1.140 175.957 174.700 0.195 0.000 1.050 46 T CA -1.069 61.122 62.100 0.150 0.000 1.011 46 T CB 0.589 69.512 68.868 0.091 0.000 1.195 46 T HN 0.462 nan 8.240 nan 0.000 0.540 47 L N -0.107 121.184 121.223 0.113 0.000 2.012 47 L HA 0.016 4.299 4.340 -0.095 0.000 0.210 47 L C 1.203 178.155 176.870 0.137 0.000 1.073 47 L CA 1.551 56.456 54.840 0.108 0.000 0.748 47 L CB -0.239 41.833 42.059 0.022 0.000 0.891 47 L HN 0.732 nan 8.230 nan 0.000 0.431 48 E N -0.237 120.022 120.200 0.097 0.000 2.227 48 E HA 0.189 4.482 4.350 -0.095 0.000 0.268 48 E C -0.463 176.184 176.600 0.079 0.000 0.990 48 E CA -0.762 55.686 56.400 0.080 0.000 0.856 48 E CB 1.502 31.230 29.700 0.047 0.000 1.159 48 E HN -0.024 nan 8.360 nan 0.000 0.401 49 K N 1.911 122.342 120.400 0.052 0.000 2.436 49 K HA 0.052 4.315 4.320 -0.095 0.000 0.275 49 K C -0.533 176.080 176.600 0.021 0.000 0.999 49 K CA 0.390 56.690 56.287 0.022 0.000 0.980 49 K CB 0.542 33.029 32.500 -0.021 0.000 0.919 49 K HN 0.403 nan 8.250 nan 0.000 0.484 50 R N 3.031 123.543 120.500 0.020 0.000 2.561 50 R HA 0.064 4.346 4.340 -0.095 0.000 0.297 50 R C 0.267 176.570 176.300 0.004 0.000 0.969 50 R CA -0.558 55.553 56.100 0.018 0.000 0.879 50 R CB 1.600 31.918 30.300 0.031 0.000 1.178 50 R HN 0.797 nan 8.270 nan 0.000 0.445 51 E N 1.735 121.935 120.200 0.001 0.000 2.158 51 E HA -0.001 4.292 4.350 -0.095 0.000 0.191 51 E C 0.588 177.191 176.600 0.005 0.000 0.982 51 E CA 0.959 57.357 56.400 -0.003 0.000 0.823 51 E CB 0.231 29.929 29.700 -0.003 0.000 0.766 51 E HN 0.870 nan 8.360 nan 0.000 0.468 52 G N 0.457 109.265 108.800 0.012 0.000 2.660 52 G HA2 -0.216 3.687 3.960 -0.095 0.000 0.247 52 G HA3 -0.216 3.687 3.960 -0.095 0.000 0.247 52 G C -0.603 174.309 174.900 0.021 0.000 1.328 52 G CA -0.273 44.838 45.100 0.019 0.000 0.884 52 G HN 0.233 nan 8.290 nan 0.000 0.531 53 N N 1.069 119.785 118.700 0.028 0.000 2.381 53 N HA 0.542 5.225 4.740 -0.095 0.000 0.254 53 N C -2.233 173.295 175.510 0.029 0.000 1.264 53 N CA -0.702 52.366 53.050 0.029 0.000 0.942 53 N CB 0.161 38.669 38.487 0.036 0.000 1.190 53 N HN 0.358 nan 8.380 nan 0.000 0.495 54 P HA 0.193 nan 4.420 nan 0.000 0.274 54 P C -0.222 177.098 177.300 0.034 0.000 1.231 54 P CA -0.076 63.040 63.100 0.027 0.000 0.790 54 P CB 0.697 32.411 31.700 0.024 0.000 0.951 55 L N 3.349 124.591 121.223 0.033 0.000 2.421 55 L HA 0.440 4.723 4.340 -0.095 0.000 0.263 55 L C -1.779 175.113 176.870 0.037 0.000 1.122 55 L CA -2.003 52.862 54.840 0.041 0.000 0.804 55 L CB 0.396 42.479 42.059 0.039 0.000 1.150 55 L HN 0.260 nan 8.230 nan 0.000 0.457 56 P HA 0.200 nan 4.420 nan 0.000 0.279 56 P C -0.734 176.599 177.300 0.055 0.000 1.239 56 P CA -0.458 62.672 63.100 0.051 0.000 0.789 56 P CB 0.976 32.702 31.700 0.043 0.000 0.933 57 R N 1.438 121.986 120.500 0.079 0.000 2.531 57 R HA 0.238 4.521 4.340 -0.095 0.000 0.316 57 R C -0.624 175.747 176.300 0.117 0.000 0.955 57 R CA -0.360 55.790 56.100 0.083 0.000 1.120 57 R CB 0.291 30.641 30.300 0.083 0.000 1.361 57 R HN 0.414 nan 8.270 nan 0.000 0.534 58 Y N 0.592 120.886 120.300 -0.011 0.000 2.433 58 Y HA 0.550 5.042 4.550 -0.096 0.000 0.337 58 Y C -1.729 174.128 175.900 -0.072 0.000 1.026 58 Y CA -1.037 57.032 58.100 -0.053 0.000 1.037 58 Y CB 2.257 40.679 38.460 -0.063 0.000 1.245 58 Y HN -0.167 nan 8.280 nan 0.000 0.443 59 V N 5.515 124.917 119.914 -0.854 0.000 2.686 59 V HA 0.280 4.343 4.120 -0.095 0.000 0.306 59 V C -1.037 174.604 176.094 -0.755 0.000 1.065 59 V CA -1.063 60.901 62.300 -0.559 0.000 0.894 59 V CB 1.935 33.565 31.823 -0.321 0.000 1.004 59 V HN 0.745 nan 8.190 nan 0.000 0.424 60 D N 4.187 124.356 120.400 -0.384 0.000 2.350 60 D HA 0.518 5.101 4.640 -0.095 0.000 0.249 60 D C -0.412 175.713 176.300 -0.293 0.000 1.119 60 D CA 0.287 54.137 54.000 -0.250 0.000 0.886 60 D CB 1.681 42.463 40.800 -0.030 0.000 1.195 60 D HN 0.294 nan 8.370 nan 0.000 0.437 61 L N 1.183 122.235 121.223 -0.284 0.000 2.323 61 L HA 0.255 4.538 4.340 -0.095 0.000 0.265 61 L C 1.767 178.519 176.870 -0.197 0.000 1.012 61 L CA -0.785 53.854 54.840 -0.335 0.000 0.820 61 L CB 2.012 43.844 42.059 -0.377 0.000 1.334 61 L HN 0.388 nan 8.230 nan 0.000 0.427 62 E N 1.287 121.391 120.200 -0.160 0.000 2.130 62 E HA -0.169 4.124 4.350 -0.095 0.000 0.196 62 E C 1.066 177.553 176.600 -0.187 0.000 0.998 62 E CA 1.516 57.845 56.400 -0.119 0.000 0.806 62 E CB 0.134 29.798 29.700 -0.059 0.000 0.738 62 E HN 0.564 nan 8.360 nan 0.000 0.459 63 L N -0.568 120.455 121.223 -0.333 0.000 2.818 63 L HA 0.389 4.672 4.340 -0.095 0.000 0.243 63 L C 0.826 177.358 176.870 -0.564 0.000 1.185 63 L CA 0.046 54.530 54.840 -0.592 0.000 0.988 63 L CB 0.882 42.291 42.059 -1.083 0.000 1.292 63 L HN 0.312 nan 8.230 nan 0.000 0.519 64 G N -0.140 108.525 108.800 -0.224 0.000 2.451 64 G HA2 0.119 4.022 3.960 -0.095 0.000 0.083 64 G HA3 0.119 4.022 3.960 -0.095 0.000 0.083 64 G C -0.998 173.885 174.900 -0.029 0.000 1.107 64 G CA 0.247 45.331 45.100 -0.026 0.000 1.117 64 G HN 0.203 nan 8.290 nan 0.000 0.454 65 S N -1.189 114.515 115.700 0.006 0.000 2.587 65 S HA 0.748 5.161 4.470 -0.095 0.000 0.269 65 S C -1.392 173.087 174.600 -0.202 0.000 1.154 65 S CA -0.093 57.976 58.200 -0.218 0.000 0.824 65 S CB 1.870 64.918 63.200 -0.254 0.000 1.118 65 S HN 1.851 nan 8.310 nan 0.000 0.462 66 I N 1.770 122.121 120.570 -0.365 0.000 2.619 66 I HA 0.748 4.861 4.170 -0.095 0.000 0.292 66 I C -1.899 174.066 176.117 -0.253 0.000 1.100 66 I CA -0.538 60.625 61.300 -0.228 0.000 1.043 66 I CB 1.900 39.792 38.000 -0.180 0.000 1.239 66 I HN 1.120 nan 8.210 nan 0.000 0.420 67 N N 3.302 121.951 118.700 -0.084 0.000 2.591 67 N HA 0.488 5.171 4.740 -0.095 0.000 0.263 67 N C -1.699 173.839 175.510 0.047 0.000 1.308 67 N CA -0.654 52.400 53.050 0.007 0.000 0.837 67 N CB 2.214 40.786 38.487 0.142 0.000 1.548 67 N HN 0.278 nan 8.380 nan 0.000 0.493 68 S N 1.076 116.816 115.700 0.067 0.000 2.605 68 S HA 0.211 4.623 4.470 -0.095 0.000 0.142 68 S C 0.304 174.945 174.600 0.068 0.000 1.452 68 S CA -0.582 57.657 58.200 0.065 0.000 1.240 68 S CB -0.296 62.942 63.200 0.064 0.000 1.538 68 S HN 0.580 nan 8.310 nan 0.000 0.394 69 M N 1.235 120.881 119.600 0.077 0.000 2.159 69 M HA 0.138 4.561 4.480 -0.095 0.000 0.263 69 M C 1.880 178.210 176.300 0.050 0.000 1.063 69 M CA 1.797 57.140 55.300 0.071 0.000 1.110 69 M CB -1.703 30.941 32.600 0.073 0.000 1.374 69 M HN 0.987 nan 8.290 nan 0.000 0.411 70 G N 0.619 109.444 108.800 0.043 0.000 2.149 70 G HA2 -0.231 3.672 3.960 -0.095 0.000 0.235 70 G HA3 -0.231 3.672 3.960 -0.095 0.000 0.235 70 G C 0.323 175.240 174.900 0.029 0.000 1.018 70 G CA 0.124 45.244 45.100 0.033 0.000 0.728 70 G HN 0.509 nan 8.290 nan 0.000 0.508 71 L N -1.619 119.622 121.223 0.030 0.000 3.677 71 L HA -0.125 4.158 4.340 -0.095 0.000 0.464 71 L C -1.374 175.513 176.870 0.029 0.000 1.278 71 L CA 0.596 55.452 54.840 0.026 0.000 0.806 71 L CB -1.113 40.961 42.059 0.025 0.000 1.610 71 L HN 0.420 nan 8.230 nan 0.000 0.867 72 P HA 0.224 nan 4.420 nan 0.000 0.276 72 P C -0.701 176.618 177.300 0.033 0.000 1.230 72 P CA 0.134 63.247 63.100 0.023 0.000 0.776 72 P CB 1.335 33.043 31.700 0.015 0.000 0.888 73 N N 1.116 119.845 118.700 0.048 0.000 3.046 73 N HA 0.199 4.882 4.740 -0.095 0.000 0.243 73 N C -0.274 175.277 175.510 0.069 0.000 1.452 73 N CA -0.929 52.192 53.050 0.119 0.000 0.882 73 N CB 0.254 38.845 38.487 0.172 0.000 1.425 73 N HN 0.054 nan 8.380 nan 0.000 0.517 74 L N 0.198 121.434 121.223 0.022 0.000 2.612 74 L HA 0.446 4.729 4.340 -0.095 0.000 0.230 74 L C 0.759 177.534 176.870 -0.158 0.000 1.140 74 L CA 0.428 55.076 54.840 -0.319 0.000 0.896 74 L CB -1.089 40.327 42.059 -1.071 0.000 1.065 74 L HN 0.990 nan 8.230 nan 0.000 0.447 75 G N -0.730 108.149 108.800 0.131 0.000 2.712 75 G HA2 -0.286 3.617 3.960 -0.095 0.000 0.686 75 G HA3 -0.286 3.617 3.960 -0.095 0.000 0.686 75 G C -0.102 175.023 174.900 0.376 0.000 1.181 75 G CA -0.256 44.974 45.100 0.217 0.000 0.762 75 G HN 0.018 nan 8.290 nan 0.000 0.641 76 F N 1.013 121.136 119.950 0.289 0.000 2.065 76 F HA -0.117 4.353 4.527 -0.095 0.000 0.298 76 F C 2.343 178.350 175.800 0.346 0.000 1.112 76 F CA 2.713 60.939 58.000 0.377 0.000 1.212 76 F CB -0.005 39.145 39.000 0.251 0.000 0.975 76 F HN 0.537 nan 8.300 nan 0.000 0.476 77 D N -0.874 119.682 120.400 0.259 0.000 2.158 77 D HA -0.274 4.309 4.640 -0.095 0.000 0.197 77 D C 2.009 178.322 176.300 0.021 0.000 0.995 77 D CA 1.749 55.811 54.000 0.103 0.000 0.846 77 D CB -0.791 40.111 40.800 0.170 0.000 0.941 77 D HN 0.487 nan 8.370 nan 0.000 0.456 78 Y N 0.486 120.713 120.300 -0.123 0.000 2.145 78 Y HA -0.308 4.185 4.550 -0.096 0.000 0.286 78 Y C 2.068 177.794 175.900 -0.290 0.000 1.145 78 Y CA 1.595 59.542 58.100 -0.255 0.000 1.148 78 Y CB -0.460 37.736 38.460 -0.441 0.000 0.981 78 Y HN -0.069 nan 8.280 nan 0.000 0.507 79 Y N -0.825 119.500 120.300 0.042 0.000 2.220 79 Y HA -0.178 4.315 4.550 -0.094 0.000 0.291 79 Y C 2.293 178.190 175.900 -0.005 0.000 1.129 79 Y CA 1.279 59.312 58.100 -0.112 0.000 1.161 79 Y CB -1.010 37.216 38.460 -0.390 0.000 0.997 79 Y HN 0.241 nan 8.280 nan 0.000 0.522 80 L N 0.547 121.821 121.223 0.086 0.000 2.012 80 L HA -0.223 4.060 4.340 -0.095 0.000 0.210 80 L C 2.146 178.992 176.870 -0.040 0.000 1.073 80 L CA 2.129 56.934 54.840 -0.058 0.000 0.748 80 L CB -0.924 40.831 42.059 -0.507 0.000 0.891 80 L HN 0.280 nan 8.230 nan 0.000 0.431 81 D N -1.825 118.537 120.400 -0.062 0.000 2.144 81 D HA -0.300 4.283 4.640 -0.095 0.000 0.199 81 D C 2.122 178.392 176.300 -0.051 0.000 0.984 81 D CA 1.465 55.433 54.000 -0.055 0.000 0.834 81 D CB -0.172 40.586 40.800 -0.070 0.000 0.955 81 D HN 0.540 nan 8.370 nan 0.000 0.465 82 Y N 1.802 121.990 120.300 -0.188 0.000 2.089 82 Y HA -0.231 4.262 4.550 -0.096 0.000 0.282 82 Y C 2.385 178.275 175.900 -0.016 0.000 1.139 82 Y CA 2.718 60.724 58.100 -0.156 0.000 1.123 82 Y CB -0.757 37.555 38.460 -0.246 0.000 0.980 82 Y HN -0.050 nan 8.280 nan 0.000 0.493 83 V N -0.818 119.066 119.914 -0.049 0.000 2.490 83 V HA -0.256 3.807 4.120 -0.095 0.000 0.250 83 V C 2.213 178.308 176.094 0.002 0.000 1.061 83 V CA 2.007 64.285 62.300 -0.036 0.000 1.064 83 V CB -1.194 30.749 31.823 0.200 0.000 0.670 83 V HN 0.511 nan 8.190 nan 0.000 0.461 84 L N -0.334 120.896 121.223 0.011 0.000 2.093 84 L HA -0.120 4.162 4.340 -0.095 0.000 0.208 84 L C 2.905 179.759 176.870 -0.026 0.000 1.085 84 L CA 2.075 56.937 54.840 0.037 0.000 0.755 84 L CB -0.552 41.522 42.059 0.026 0.000 0.904 84 L HN 0.309 nan 8.230 nan 0.000 0.435 85 K N -0.407 119.937 120.400 -0.093 0.000 2.103 85 K HA -0.082 4.181 4.320 -0.095 0.000 0.204 85 K C 1.853 178.377 176.600 -0.127 0.000 1.052 85 K CA 0.892 57.118 56.287 -0.102 0.000 0.945 85 K CB -0.104 32.330 32.500 -0.111 0.000 0.722 85 K HN 0.309 nan 8.250 nan 0.000 0.443 86 N N 1.163 119.728 118.700 -0.226 0.000 2.270 86 N HA -0.157 4.526 4.740 -0.095 0.000 0.181 86 N C 1.850 177.318 175.510 -0.071 0.000 1.016 86 N CA 0.789 53.730 53.050 -0.182 0.000 0.870 86 N CB 0.130 38.428 38.487 -0.315 0.000 0.979 86 N HN 0.302 nan 8.380 nan 0.000 0.431 87 Q N 1.394 121.169 119.800 -0.042 0.000 2.135 87 Q HA -0.128 4.155 4.340 -0.095 0.000 0.204 87 Q C 1.466 177.456 176.000 -0.017 0.000 0.981 87 Q CA 1.426 57.226 55.803 -0.005 0.000 0.856 87 Q CB 0.165 28.924 28.738 0.035 0.000 0.902 87 Q HN 0.263 nan 8.270 nan 0.000 0.425 88 K N 0.004 120.390 120.400 -0.022 0.000 2.217 88 K HA -0.120 4.143 4.320 -0.095 0.000 0.202 88 K C 1.748 178.337 176.600 -0.018 0.000 1.051 88 K CA 1.286 57.561 56.287 -0.020 0.000 0.952 88 K CB 0.084 32.572 32.500 -0.019 0.000 0.736 88 K HN 0.339 nan 8.250 nan 0.000 0.453 89 E N 0.847 121.035 120.200 -0.020 0.000 2.274 89 E HA -0.061 4.232 4.350 -0.095 0.000 0.194 89 E C -0.051 176.547 176.600 -0.004 0.000 0.996 89 E CA 0.050 56.443 56.400 -0.011 0.000 0.840 89 E CB -0.107 29.588 29.700 -0.010 0.000 0.772 89 E HN 0.229 nan 8.360 nan 0.000 0.491 90 N N 0.011 118.708 118.700 -0.005 0.000 2.716 90 N HA -0.214 4.468 4.740 -0.095 0.000 0.250 90 N C -0.494 175.020 175.510 0.007 0.000 1.033 90 N CA 0.915 53.962 53.050 -0.004 0.000 0.727 90 N CB -0.978 37.502 38.487 -0.012 0.000 0.950 90 N HN 0.232 nan 8.380 nan 0.000 0.541 91 A N 0.254 123.086 122.820 0.020 0.000 3.003 91 A HA 0.298 4.561 4.320 -0.095 0.000 0.301 91 A C 0.440 178.057 177.584 0.055 0.000 1.280 91 A CA -0.081 51.975 52.037 0.031 0.000 0.973 91 A CB 0.461 19.480 19.000 0.031 0.000 1.110 91 A HN 0.346 nan 8.150 nan 0.000 0.590 92 Q N 1.036 120.869 119.800 0.055 0.000 2.429 92 Q HA 0.177 4.460 4.340 -0.095 0.000 0.247 92 Q C -1.473 174.560 176.000 0.054 0.000 0.915 92 Q CA -0.352 55.503 55.803 0.086 0.000 0.971 92 Q CB 1.072 29.898 28.738 0.147 0.000 1.468 92 Q HN 0.666 nan 8.270 nan 0.000 0.439 93 E N 2.654 122.883 120.200 0.047 0.000 2.223 93 E HA 0.606 4.899 4.350 -0.095 0.000 0.282 93 E C 0.093 176.677 176.600 -0.026 0.000 1.046 93 E CA 0.065 56.460 56.400 -0.008 0.000 0.857 93 E CB 1.068 30.761 29.700 -0.013 0.000 1.055 93 E HN 0.845 nan 8.360 nan 0.000 0.409 94 G N 3.849 112.568 108.800 -0.135 0.000 2.907 94 G HA2 -0.119 3.784 3.960 -0.095 0.000 0.686 94 G HA3 -0.119 3.784 3.960 -0.095 0.000 0.686 94 G C -2.712 172.213 174.900 0.042 0.000 1.115 94 G CA -0.589 44.364 45.100 -0.245 0.000 0.760 94 G HN 0.566 nan 8.290 nan 0.000 0.620 95 P HA 0.448 nan 4.420 nan 0.000 0.272 95 P C 0.437 177.834 177.300 0.162 0.000 1.240 95 P CA -0.269 62.855 63.100 0.039 0.000 0.791 95 P CB 0.893 32.532 31.700 -0.101 0.000 0.978 96 I N 0.549 121.180 120.570 0.101 0.000 2.612 96 I HA 0.217 4.330 4.170 -0.095 0.000 0.295 96 I C 0.467 176.770 176.117 0.311 0.000 1.011 96 I CA -0.490 60.866 61.300 0.094 0.000 1.326 96 I CB 0.156 38.186 38.000 0.050 0.000 1.427 96 I HN 0.147 nan 8.210 nan 0.000 0.537 97 F N 4.060 124.073 119.950 0.105 0.000 2.422 97 F HA 0.389 4.858 4.527 -0.097 0.000 0.333 97 F C -0.276 175.683 175.800 0.265 0.000 1.095 97 F CA -0.553 57.601 58.000 0.257 0.000 1.038 97 F CB 1.138 40.236 39.000 0.163 0.000 1.156 97 F HN 0.138 nan 8.300 nan 0.000 0.483 98 F N 2.595 122.742 119.950 0.328 0.000 2.403 98 F HA 0.464 4.934 4.527 -0.096 0.000 0.355 98 F C -0.121 175.751 175.800 0.121 0.000 1.119 98 F CA -0.688 57.381 58.000 0.115 0.000 1.007 98 F CB 1.159 40.080 39.000 -0.133 0.000 1.194 98 F HN 0.306 nan 8.300 nan 0.000 0.443 99 S N 7.222 123.007 115.700 0.142 0.000 2.508 99 S HA 0.806 5.219 4.470 -0.095 0.000 0.284 99 S C -0.552 174.154 174.600 0.175 0.000 1.192 99 S CA -0.579 57.717 58.200 0.160 0.000 1.070 99 S CB 0.374 63.598 63.200 0.041 0.000 1.004 99 S HN 0.613 nan 8.310 nan 0.000 0.493 100 I N 1.245 121.937 120.570 0.202 0.000 2.647 100 I HA 0.900 5.013 4.170 -0.095 0.000 0.295 100 I C -0.669 175.495 176.117 0.078 0.000 1.078 100 I CA -1.194 60.221 61.300 0.192 0.000 1.048 100 I CB 2.130 40.266 38.000 0.227 0.000 1.239 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 A N 4.226 127.082 122.820 0.061 0.000 3.127 101 A HA 0.687 4.950 4.320 -0.095 0.000 0.319 101 A C 0.197 177.794 177.584 0.021 0.000 1.104 101 A CA -0.271 51.780 52.037 0.024 0.000 0.802 101 A CB 0.088 19.097 19.000 0.016 0.000 1.193 101 A HN 1.102 nan 8.150 nan 0.000 0.479 102 G N 0.887 109.691 108.800 0.006 0.000 2.414 102 G HA2 0.355 4.258 3.960 -0.095 0.000 0.236 102 G HA3 0.355 4.258 3.960 -0.095 0.000 0.236 102 G C 0.869 175.767 174.900 -0.004 0.000 1.293 102 G CA -0.361 44.738 45.100 -0.003 0.000 0.869 102 G HN 0.479 nan 8.290 nan 0.000 0.556 103 M N 0.901 120.501 119.600 0.000 0.000 2.549 103 M HA 0.044 4.467 4.480 -0.095 0.000 0.260 103 M C 1.200 177.494 176.300 -0.008 0.000 1.076 103 M CA 0.708 56.007 55.300 -0.001 0.000 1.090 103 M CB -1.479 31.124 32.600 0.004 0.000 1.418 103 M HN 0.689 nan 8.290 nan 0.000 0.486 104 S N -2.514 113.178 115.700 -0.015 0.000 2.615 104 S HA 0.718 5.131 4.470 -0.095 0.000 0.269 104 S C 0.568 175.152 174.600 -0.026 0.000 1.161 104 S CA -0.392 57.797 58.200 -0.018 0.000 0.817 104 S CB 1.321 64.511 63.200 -0.016 0.000 1.131 104 S HN 0.082 nan 8.310 nan 0.000 0.467 105 A N 1.143 123.949 122.820 -0.023 0.000 1.902 105 A HA 0.258 4.521 4.320 -0.095 0.000 0.217 105 A C 2.318 179.884 177.584 -0.031 0.000 1.181 105 A CA 2.092 54.112 52.037 -0.027 0.000 0.623 105 A CB -1.645 17.345 19.000 -0.017 0.000 0.818 105 A HN 1.639 nan 8.150 nan 0.000 0.443 106 A N -0.550 122.253 122.820 -0.028 0.000 1.933 106 A HA -0.190 4.073 4.320 -0.095 0.000 0.218 106 A C 2.006 179.558 177.584 -0.053 0.000 1.175 106 A CA 1.840 53.856 52.037 -0.035 0.000 0.628 106 A CB -0.477 18.504 19.000 -0.031 0.000 0.814 106 A HN 0.675 nan 8.150 nan 0.000 0.444 107 E N -0.305 119.865 120.200 -0.051 0.000 2.107 107 E HA -0.166 4.127 4.350 -0.095 0.000 0.191 107 E C 1.741 178.287 176.600 -0.091 0.000 0.982 107 E CA 0.942 57.302 56.400 -0.067 0.000 0.809 107 E CB -0.076 29.599 29.700 -0.042 0.000 0.756 107 E HN 0.561 nan 8.360 nan 0.000 0.459 108 N N 0.723 119.379 118.700 -0.073 0.000 2.142 108 N HA -0.131 4.552 4.740 -0.095 0.000 0.186 108 N C 1.817 177.271 175.510 -0.093 0.000 1.023 108 N CA 0.845 53.842 53.050 -0.089 0.000 0.852 108 N CB -0.092 38.343 38.487 -0.085 0.000 0.998 108 N HN 0.230 nan 8.380 nan 0.000 0.424 109 I N 1.420 121.959 120.570 -0.052 0.000 2.226 109 I HA -0.163 3.950 4.170 -0.095 0.000 0.245 109 I C 2.324 178.404 176.117 -0.062 0.000 1.100 109 I CA 0.642 61.954 61.300 0.019 0.000 1.374 109 I CB -1.396 36.619 38.000 0.026 0.000 1.057 109 I HN -0.000 nan 8.210 nan 0.000 0.413 110 A N 0.578 123.324 122.820 -0.124 0.000 1.902 110 A HA -0.209 4.054 4.320 -0.095 0.000 0.217 110 A C 2.392 179.811 177.584 -0.274 0.000 1.181 110 A CA 1.645 53.573 52.037 -0.182 0.000 0.623 110 A CB -0.518 18.384 19.000 -0.164 0.000 0.818 110 A HN 0.345 nan 8.150 nan 0.000 0.443 111 M N -0.827 118.563 119.600 -0.350 0.000 2.175 111 M HA -0.035 4.387 4.480 -0.095 0.000 0.264 111 M C 2.085 178.194 176.300 -0.318 0.000 1.063 111 M CA 1.152 56.070 55.300 -0.637 0.000 1.119 111 M CB -0.420 31.840 32.600 -0.565 0.000 1.377 111 M HN 0.362 nan 8.290 nan 0.000 0.415 112 L N -0.147 120.996 121.223 -0.133 0.000 2.083 112 L HA -0.211 4.072 4.340 -0.095 0.000 0.209 112 L C 2.556 179.631 176.870 0.341 0.000 1.083 112 L CA 1.031 55.882 54.840 0.018 0.000 0.752 112 L CB -0.591 41.395 42.059 -0.121 0.000 0.899 112 L HN 0.250 nan 8.230 nan 0.000 0.433 113 K N 0.362 120.835 120.400 0.122 0.000 2.097 113 K HA -0.144 4.119 4.320 -0.095 0.000 0.205 113 K C 2.060 178.676 176.600 0.027 0.000 1.050 113 K CA 1.137 57.408 56.287 -0.028 0.000 0.938 113 K CB -0.083 32.237 32.500 -0.299 0.000 0.718 113 K HN 0.354 nan 8.250 nan 0.000 0.442 114 K N 0.667 121.055 120.400 -0.019 0.000 2.097 114 K HA -0.022 4.240 4.320 -0.095 0.000 0.205 114 K C 2.233 178.936 176.600 0.172 0.000 1.050 114 K CA 0.909 57.227 56.287 0.052 0.000 0.938 114 K CB -0.103 32.401 32.500 0.007 0.000 0.718 114 K HN 0.089 nan 8.250 nan 0.000 0.442 115 I N 1.007 121.711 120.570 0.224 0.000 2.252 115 I HA -0.280 3.832 4.170 -0.095 0.000 0.245 115 I C 2.705 178.961 176.117 0.231 0.000 1.102 115 I CA 1.073 62.518 61.300 0.240 0.000 1.385 115 I CB -0.178 37.991 38.000 0.281 0.000 1.064 115 I HN 0.157 nan 8.210 nan 0.000 0.414 116 Q N 1.533 121.488 119.800 0.258 0.000 2.061 116 Q HA -0.249 4.033 4.340 -0.095 0.000 0.204 116 Q C 1.921 177.944 176.000 0.038 0.000 0.984 116 Q CA 1.918 57.755 55.803 0.057 0.000 0.846 116 Q CB -0.156 28.682 28.738 0.167 0.000 0.902 116 Q HN 0.470 nan 8.270 nan 0.000 0.421 117 E N 0.205 120.442 120.200 0.062 0.000 2.204 117 E HA -0.055 4.238 4.350 -0.095 0.000 0.194 117 E C 0.794 177.421 176.600 0.045 0.000 0.989 117 E CA 0.571 56.992 56.400 0.035 0.000 0.824 117 E CB -0.068 29.645 29.700 0.023 0.000 0.756 117 E HN 0.446 nan 8.360 nan 0.000 0.477 118 S N 0.722 116.468 115.700 0.077 0.000 2.626 118 S HA 0.015 4.428 4.470 -0.095 0.000 0.257 118 S C 0.626 175.272 174.600 0.077 0.000 1.288 118 S CA -0.544 57.706 58.200 0.083 0.000 0.980 118 S CB 0.697 63.962 63.200 0.108 0.000 0.975 118 S HN -0.070 nan 8.310 nan 0.000 0.577 119 D N -0.448 120.001 120.400 0.081 0.000 2.339 119 D HA 0.151 4.734 4.640 -0.095 0.000 0.217 119 D C -0.038 176.317 176.300 0.091 0.000 1.050 119 D CA -0.016 54.018 54.000 0.057 0.000 0.856 119 D CB -0.405 40.416 40.800 0.035 0.000 0.922 119 D HN 0.486 nan 8.370 nan 0.000 0.518 120 F N 2.751 122.686 119.950 -0.025 0.000 2.580 120 F HA -0.099 4.370 4.527 -0.096 0.000 0.398 120 F C 1.427 177.207 175.800 -0.034 0.000 1.023 120 F CA -0.279 57.708 58.000 -0.022 0.000 1.188 120 F CB 0.550 39.536 39.000 -0.023 0.000 1.005 120 F HN -0.209 nan 8.300 nan 0.000 0.546 121 S N 3.232 118.602 115.700 -0.550 0.000 2.578 121 S HA 0.400 4.812 4.470 -0.095 0.000 0.231 121 S C 0.853 174.997 174.600 -0.759 0.000 0.994 121 S CA -0.075 57.818 58.200 -0.512 0.000 0.956 121 S CB -0.334 62.705 63.200 -0.268 0.000 0.870 121 S HN 0.780 nan 8.310 nan 0.000 0.494 122 G N 1.425 109.243 108.800 -1.637 0.000 2.509 122 G HA2 0.650 4.553 3.960 -0.095 0.000 0.269 122 G HA3 0.650 4.553 3.960 -0.095 0.000 0.269 122 G C -0.434 174.044 174.900 -0.703 0.000 1.416 122 G CA -1.025 43.387 45.100 -1.145 0.000 1.052 122 G HN 0.416 nan 8.290 nan 0.000 0.542 123 I N -0.172 120.255 120.570 -0.239 0.000 2.412 123 I HA 0.321 4.434 4.170 -0.095 0.000 0.296 123 I C -0.178 176.133 176.117 0.323 0.000 0.987 123 I CA -0.402 60.853 61.300 -0.075 0.000 1.180 123 I CB 2.243 39.929 38.000 -0.523 0.000 1.340 123 I HN 0.204 nan 8.210 nan 0.000 0.455 124 T N 4.558 119.334 114.554 0.370 0.000 2.824 124 T HA 0.300 4.593 4.350 -0.095 0.000 0.280 124 T C -0.541 174.314 174.700 0.259 0.000 0.995 124 T CA -0.563 61.766 62.100 0.382 0.000 1.009 124 T CB 1.476 70.536 68.868 0.320 0.000 0.955 124 T HN 0.555 nan 8.240 nan 0.000 0.452 125 E N 2.612 122.981 120.200 0.283 0.000 2.185 125 E HA 0.414 4.707 4.350 -0.095 0.000 0.261 125 E C -1.319 175.337 176.600 0.093 0.000 0.879 125 E CA -0.828 55.695 56.400 0.205 0.000 0.756 125 E CB 0.849 30.776 29.700 0.377 0.000 1.152 125 E HN 0.324 nan 8.360 nan 0.000 0.416 126 L N 5.450 126.657 121.223 -0.027 0.000 2.278 126 L HA 0.324 4.607 4.340 -0.095 0.000 0.287 126 L C -0.565 176.291 176.870 -0.023 0.000 1.072 126 L CA -0.266 54.536 54.840 -0.062 0.000 0.819 126 L CB 0.731 42.690 42.059 -0.166 0.000 1.176 126 L HN 0.448 nan 8.230 nan 0.000 0.435 127 N N 5.341 124.041 118.700 0.000 0.000 2.415 127 N HA 0.071 4.754 4.740 -0.095 0.000 0.250 127 N C 0.353 175.850 175.510 -0.022 0.000 1.127 127 N CA 0.097 53.149 53.050 0.003 0.000 0.945 127 N CB 0.309 38.803 38.487 0.013 0.000 1.196 127 N HN 0.784 nan 8.380 nan 0.000 0.499 128 L N 1.734 122.941 121.223 -0.027 0.000 2.660 128 L HA 0.069 4.352 4.340 -0.095 0.000 0.238 128 L C 1.019 177.845 176.870 -0.073 0.000 1.161 128 L CA 0.164 54.980 54.840 -0.040 0.000 0.937 128 L CB -0.110 41.940 42.059 -0.015 0.000 1.122 128 L HN 0.392 nan 8.230 nan 0.000 0.435 129 S N -0.710 114.946 115.700 -0.073 0.000 2.572 129 S HA 0.050 4.463 4.470 -0.095 0.000 0.228 129 S C 0.819 175.381 174.600 -0.063 0.000 0.963 129 S CA -0.618 57.520 58.200 -0.103 0.000 0.939 129 S CB -0.176 62.969 63.200 -0.091 0.000 0.804 129 S HN 0.606 nan 8.310 nan 0.000 0.480 130 C N 1.827 121.100 119.300 -0.045 0.000 2.700 130 C HA 0.488 4.891 4.460 -0.095 0.000 0.397 130 C C -2.314 172.658 174.990 -0.029 0.000 1.301 130 C CA -2.166 56.835 59.018 -0.027 0.000 2.219 130 C CB -0.737 26.989 27.740 -0.022 0.000 2.699 130 C HN 0.160 nan 8.230 nan 0.000 0.669 131 P HA 0.232 nan 4.420 nan 0.000 0.269 131 P C -0.504 176.786 177.300 -0.017 0.000 1.211 131 P CA 0.578 63.669 63.100 -0.015 0.000 0.781 131 P CB 0.399 32.095 31.700 -0.008 0.000 0.877 132 N N -0.405 118.287 118.700 -0.014 0.000 2.972 132 N HA 0.255 4.938 4.740 -0.095 0.000 0.262 132 N C -1.379 174.127 175.510 -0.008 0.000 1.478 132 N CA -0.752 52.291 53.050 -0.012 0.000 0.841 132 N CB 0.905 39.385 38.487 -0.013 0.000 1.512 132 N HN -0.032 nan 8.380 nan 0.000 0.548 133 V N 2.600 122.510 119.914 -0.006 0.000 2.902 133 V HA -0.070 3.993 4.120 -0.095 0.000 0.297 133 V C -1.220 174.870 176.094 -0.005 0.000 1.230 133 V CA -0.147 62.150 62.300 -0.004 0.000 1.344 133 V CB 0.042 31.864 31.823 -0.002 0.000 0.889 133 V HN 0.766 nan 8.190 nan 0.000 0.515 134 P HA -0.177 nan 4.420 nan 0.000 0.214 134 P C 1.150 178.444 177.300 -0.009 0.000 1.164 134 P CA 1.944 65.039 63.100 -0.008 0.000 0.942 134 P CB 0.012 31.708 31.700 -0.007 0.000 0.791 135 G N -0.952 107.843 108.800 -0.008 0.000 3.474 135 G HA2 0.038 3.941 3.960 -0.095 0.000 0.269 135 G HA3 0.038 3.941 3.960 -0.095 0.000 0.269 135 G C 0.158 175.054 174.900 -0.006 0.000 1.339 135 G CA -0.023 45.072 45.100 -0.008 0.000 1.258 135 G HN 0.109 nan 8.290 nan 0.000 0.560 136 K N 0.533 120.930 120.400 -0.005 0.000 2.371 136 K HA 0.438 4.701 4.320 -0.095 0.000 0.251 136 K C -2.632 173.970 176.600 0.003 0.000 0.934 136 K CA -1.881 54.404 56.287 -0.003 0.000 0.798 136 K CB 2.378 34.876 32.500 -0.003 0.000 1.204 136 K HN -0.105 nan 8.250 nan 0.000 0.427 137 P HA 0.010 nan 4.420 nan 0.000 0.272 137 P C -0.584 176.735 177.300 0.032 0.000 1.254 137 P CA -0.381 62.748 63.100 0.048 0.000 0.795 137 P CB 0.309 32.056 31.700 0.078 0.000 1.022 138 Q N 0.415 120.235 119.800 0.033 0.000 2.386 138 Q HA -0.015 4.268 4.340 -0.095 0.000 0.282 138 Q C 0.736 176.696 176.000 -0.067 0.000 1.050 138 Q CA -0.485 55.287 55.803 -0.052 0.000 0.918 138 Q CB 0.068 28.719 28.738 -0.144 0.000 1.266 138 Q HN 0.167 nan 8.270 nan 0.000 0.423 139 L N 3.252 124.439 121.223 -0.060 0.000 2.030 139 L HA -0.319 3.964 4.340 -0.095 0.000 0.222 139 L C 2.325 179.179 176.870 -0.028 0.000 1.082 139 L CA 2.916 57.733 54.840 -0.038 0.000 0.785 139 L CB -1.234 40.804 42.059 -0.033 0.000 0.895 139 L HN 1.000 nan 8.230 nan 0.000 0.439 140 A N -2.717 120.062 122.820 -0.069 0.000 2.178 140 A HA -0.183 4.080 4.320 -0.095 0.000 0.218 140 A C 1.555 179.202 177.584 0.107 0.000 1.157 140 A CA 1.189 53.239 52.037 0.021 0.000 0.689 140 A CB -0.768 18.209 19.000 -0.037 0.000 0.787 140 A HN 0.587 nan 8.150 nan 0.000 0.465 141 Y N -0.701 119.551 120.300 -0.079 0.000 2.457 141 Y HA 0.190 4.679 4.550 -0.101 0.000 0.263 141 Y C 0.344 175.934 175.900 -0.517 0.000 1.164 141 Y CA -0.937 57.002 58.100 -0.268 0.000 1.274 141 Y CB 0.296 38.660 38.460 -0.161 0.000 1.097 141 Y HN 0.257 nan 8.280 nan 0.000 0.523 142 D N -0.129 120.158 120.400 -0.189 0.000 2.485 142 D HA 0.098 4.681 4.640 -0.095 0.000 0.256 142 D C 0.627 176.877 176.300 -0.083 0.000 1.141 142 D CA -0.307 53.586 54.000 -0.178 0.000 0.942 142 D CB -0.165 40.606 40.800 -0.049 0.000 1.003 142 D HN -0.073 nan 8.370 nan 0.000 0.507 143 F N 1.338 121.333 119.950 0.074 0.000 2.120 143 F HA -0.145 4.404 4.527 0.035 0.000 0.300 143 F C 2.328 178.168 175.800 0.068 0.000 1.095 143 F CA 0.980 59.020 58.000 0.065 0.000 1.249 143 F CB -0.526 38.495 39.000 0.034 0.000 0.995 143 F HN 0.395 nan 8.300 nan 0.000 0.480 144 E N -0.004 120.328 120.200 0.220 0.000 2.051 144 E HA -0.170 4.123 4.350 -0.095 0.000 0.192 144 E C 2.414 179.083 176.600 0.116 0.000 0.991 144 E CA 1.029 57.518 56.400 0.149 0.000 0.799 144 E CB -0.243 29.521 29.700 0.107 0.000 0.748 144 E HN 0.292 nan 8.360 nan 0.000 0.449 145 A N 0.128 122.998 122.820 0.084 0.000 1.902 145 A HA -0.183 4.080 4.320 -0.095 0.000 0.217 145 A C 2.361 179.986 177.584 0.068 0.000 1.181 145 A CA 2.022 54.094 52.037 0.059 0.000 0.623 145 A CB -0.912 18.106 19.000 0.031 0.000 0.818 145 A HN 0.281 nan 8.150 nan 0.000 0.443 146 T N -0.624 113.988 114.554 0.098 0.000 2.708 146 T HA -0.161 4.132 4.350 -0.095 0.000 0.266 146 T C 1.893 176.665 174.700 0.121 0.000 1.037 146 T CA 1.631 63.795 62.100 0.106 0.000 1.146 146 T CB -0.220 68.752 68.868 0.173 0.000 0.865 146 T HN 0.732 nan 8.240 nan 0.000 0.435 147 E N 0.896 121.206 120.200 0.183 0.000 2.077 147 E HA -0.183 4.110 4.350 -0.095 0.000 0.193 147 E C 2.248 178.964 176.600 0.194 0.000 0.989 147 E CA 1.166 57.713 56.400 0.246 0.000 0.800 147 E CB -0.065 29.776 29.700 0.236 0.000 0.746 147 E HN 0.393 nan 8.360 nan 0.000 0.452 148 K N 0.252 120.729 120.400 0.128 0.000 2.026 148 K HA -0.199 4.064 4.320 -0.095 0.000 0.208 148 K C 2.294 178.925 176.600 0.051 0.000 1.048 148 K CA 1.316 57.660 56.287 0.094 0.000 0.929 148 K CB -0.206 32.337 32.500 0.071 0.000 0.713 148 K HN 0.168 nan 8.250 nan 0.000 0.439 149 L N 1.629 122.861 121.223 0.015 0.000 1.994 149 L HA -0.147 4.136 4.340 -0.095 0.000 0.208 149 L C 2.015 178.808 176.870 -0.129 0.000 1.071 149 L CA 1.589 56.403 54.840 -0.044 0.000 0.745 149 L CB -0.466 41.559 42.059 -0.055 0.000 0.892 149 L HN 0.241 nan 8.230 nan 0.000 0.431 150 L N -0.715 120.395 121.223 -0.188 0.000 2.079 150 L HA -0.245 4.038 4.340 -0.095 0.000 0.210 150 L C 2.601 179.223 176.870 -0.414 0.000 1.081 150 L CA 1.445 56.012 54.840 -0.454 0.000 0.752 150 L CB -0.645 40.971 42.059 -0.738 0.000 0.896 150 L HN 0.304 nan 8.230 nan 0.000 0.433 151 K N -0.148 120.204 120.400 -0.080 0.000 2.057 151 K HA -0.221 4.042 4.320 -0.095 0.000 0.206 151 K C 2.057 178.706 176.600 0.083 0.000 1.050 151 K CA 1.373 57.772 56.287 0.186 0.000 0.935 151 K CB -0.080 32.585 32.500 0.275 0.000 0.715 151 K HN 0.310 nan 8.250 nan 0.000 0.439 152 E N 0.780 120.991 120.200 0.019 0.000 2.047 152 E HA -0.159 4.134 4.350 -0.095 0.000 0.191 152 E C 1.976 178.534 176.600 -0.071 0.000 0.987 152 E CA 0.924 57.352 56.400 0.046 0.000 0.799 152 E CB 0.179 29.922 29.700 0.072 0.000 0.752 152 E HN 0.000 nan 8.360 nan 0.000 0.449 153 V N 0.580 120.311 119.914 -0.305 0.000 2.282 153 V HA -0.258 3.805 4.120 -0.095 0.000 0.249 153 V C 1.867 177.361 176.094 -0.999 0.000 1.057 153 V CA 1.757 63.579 62.300 -0.797 0.000 1.032 153 V CB -0.555 30.746 31.823 -0.870 0.000 0.645 153 V HN 0.298 nan 8.190 nan 0.000 0.447 154 F N 0.874 120.592 119.950 -0.387 0.000 2.816 154 F HA -0.014 4.455 4.527 -0.097 0.000 0.302 154 F C 2.299 178.032 175.800 -0.111 0.000 1.178 154 F CA 1.087 58.954 58.000 -0.223 0.000 1.421 154 F CB -1.021 37.925 39.000 -0.090 0.000 1.114 154 F HN 0.297 nan 8.300 nan 0.000 0.573 155 T N -3.293 111.270 114.554 0.016 0.000 3.113 155 T HA -0.053 4.240 4.350 -0.095 0.000 0.256 155 T C 1.189 176.008 174.700 0.199 0.000 1.131 155 T CA 0.887 63.071 62.100 0.139 0.000 1.074 155 T CB -0.571 68.408 68.868 0.186 0.000 0.944 155 T HN 0.373 nan 8.240 nan 0.000 0.516 156 F N -1.906 118.095 119.950 0.085 0.000 2.839 156 F HA 0.543 5.014 4.527 -0.093 0.000 0.355 156 F C -0.060 175.782 175.800 0.070 0.000 0.904 156 F CA -1.817 56.221 58.000 0.063 0.000 1.098 156 F CB 0.136 39.162 39.000 0.043 0.000 0.982 156 F HN 0.009 nan 8.300 nan 0.000 0.600 157 F N 3.918 123.470 119.950 -0.662 0.000 2.466 157 F HA 0.381 4.851 4.527 -0.095 0.000 0.363 157 F C 1.483 177.204 175.800 -0.132 0.000 1.109 157 F CA 0.318 58.092 58.000 -0.377 0.000 1.161 157 F CB 1.196 39.774 39.000 -0.703 0.000 1.117 157 F HN 0.245 nan 8.300 nan 0.000 0.539 158 T N 1.224 115.560 114.554 -0.362 0.000 3.023 158 T HA 0.252 4.545 4.350 -0.095 0.000 0.253 158 T C 0.652 175.197 174.700 -0.259 0.000 1.038 158 T CA -0.239 61.751 62.100 -0.184 0.000 0.962 158 T CB -0.117 68.679 68.868 -0.119 0.000 1.018 158 T HN 0.368 nan 8.240 nan 0.000 0.521 159 K N 2.107 122.140 120.400 -0.612 0.000 2.107 159 K HA 0.402 4.665 4.320 -0.095 0.000 0.251 159 K C -2.780 173.794 176.600 -0.044 0.000 1.012 159 K CA -2.225 53.833 56.287 -0.383 0.000 0.920 159 K CB 0.064 32.260 32.500 -0.507 0.000 1.033 159 K HN 0.029 nan 8.250 nan 0.000 0.478 160 P HA -0.073 nan 4.420 nan 0.000 0.261 160 P C -1.235 176.195 177.300 0.216 0.000 1.183 160 P CA 0.242 63.393 63.100 0.085 0.000 0.761 160 P CB 0.309 32.008 31.700 -0.001 0.000 0.785 161 L N 4.039 125.369 121.223 0.179 0.000 2.436 161 L HA 0.803 5.086 4.340 -0.095 0.000 0.268 161 L C -0.232 176.531 176.870 -0.178 0.000 0.974 161 L CA -0.166 54.719 54.840 0.074 0.000 0.826 161 L CB 1.985 44.087 42.059 0.071 0.000 1.291 161 L HN 0.472 nan 8.230 nan 0.000 0.406 162 G N 2.986 111.500 108.800 -0.477 0.000 2.533 162 G HA2 0.663 4.565 3.960 -0.095 0.000 0.304 162 G HA3 0.663 4.565 3.960 -0.095 0.000 0.304 162 G C -1.456 173.140 174.900 -0.506 0.000 1.263 162 G CA -0.402 44.027 45.100 -1.119 0.000 0.964 162 G HN 0.902 nan 8.290 nan 0.000 0.479 163 V N -1.366 118.355 119.914 -0.322 0.000 2.495 163 V HA 0.774 4.837 4.120 -0.095 0.000 0.298 163 V C -0.469 175.638 176.094 0.022 0.000 1.031 163 V CA -1.502 60.737 62.300 -0.101 0.000 0.871 163 V CB 1.525 33.311 31.823 -0.062 0.000 0.988 163 V HN 0.634 nan 8.190 nan 0.000 0.432 164 K N 4.714 125.146 120.400 0.055 0.000 2.248 164 K HA 0.677 4.939 4.320 -0.095 0.000 0.281 164 K C -0.976 175.653 176.600 0.049 0.000 1.054 164 K CA -0.256 56.086 56.287 0.091 0.000 0.903 164 K CB 0.532 33.085 32.500 0.087 0.000 1.077 164 K HN 0.869 nan 8.250 nan 0.000 0.474 165 L N 6.551 127.814 121.223 0.068 0.000 2.330 165 L HA 0.654 4.937 4.340 -0.095 0.000 0.271 165 L C -2.010 174.847 176.870 -0.023 0.000 1.013 165 L CA -2.398 52.472 54.840 0.049 0.000 0.816 165 L CB 1.958 44.122 42.059 0.175 0.000 1.287 165 L HN 0.637 nan 8.230 nan 0.000 0.435 166 P HA 0.290 nan 4.420 nan 0.000 0.278 166 P C -2.799 174.319 177.300 -0.303 0.000 1.266 166 P CA -2.040 60.908 63.100 -0.253 0.000 0.807 166 P CB 0.442 31.818 31.700 -0.541 0.000 1.094 167 P HA 0.167 nan 4.420 nan 0.000 0.275 167 P C -1.108 175.865 177.300 -0.544 0.000 1.228 167 P CA 0.325 63.260 63.100 -0.275 0.000 0.786 167 P CB 0.290 31.857 31.700 -0.222 0.000 0.927 168 Y N 0.524 120.616 120.300 -0.346 0.000 2.487 168 Y HA 0.401 4.915 4.550 -0.060 0.000 0.337 168 Y C 0.762 176.197 175.900 -0.774 0.000 1.076 168 Y CA -0.416 57.429 58.100 -0.426 0.000 1.115 168 Y CB 1.362 39.393 38.460 -0.715 0.000 1.235 168 Y HN 0.217 nan 8.280 nan 0.000 0.468 169 F N -0.589 119.405 119.950 0.073 0.000 2.772 169 F HA 0.235 4.703 4.527 -0.099 0.000 0.316 169 F C -0.084 175.719 175.800 0.006 0.000 1.114 169 F CA -0.412 57.628 58.000 0.067 0.000 1.191 169 F CB 0.837 39.876 39.000 0.064 0.000 1.065 169 F HN 0.345 nan 8.300 nan 0.000 0.534 170 D N 0.770 121.176 120.400 0.009 0.000 2.787 170 D HA 0.289 4.872 4.640 -0.095 0.000 0.246 170 D C 0.964 177.210 176.300 -0.089 0.000 1.150 170 D CA -0.207 53.729 54.000 -0.106 0.000 0.864 170 D CB 2.006 42.550 40.800 -0.428 0.000 1.481 170 D HN 0.049 nan 8.370 nan 0.000 0.509 171 L N 2.553 123.816 121.223 0.066 0.000 2.127 171 L HA -0.158 4.124 4.340 -0.095 0.000 0.211 171 L C 2.333 179.245 176.870 0.069 0.000 1.089 171 L CA 0.848 55.796 54.840 0.178 0.000 0.757 171 L CB -0.205 41.917 42.059 0.106 0.000 0.899 171 L HN 0.362 nan 8.230 nan 0.000 0.434 172 V N -0.823 119.068 119.914 -0.038 0.000 2.515 172 V HA -0.284 3.779 4.120 -0.095 0.000 0.250 172 V C 2.262 178.333 176.094 -0.039 0.000 1.058 172 V CA 1.643 63.916 62.300 -0.045 0.000 1.064 172 V CB -0.758 31.029 31.823 -0.060 0.000 0.675 172 V HN 0.503 nan 8.190 nan 0.000 0.461 173 H N -1.510 117.462 119.070 -0.164 0.000 2.353 173 H HA -0.146 4.332 4.556 -0.130 0.000 0.300 173 H C 2.262 177.298 175.328 -0.487 0.000 1.090 173 H CA 1.636 57.493 56.048 -0.317 0.000 1.327 173 H CB -0.072 29.590 29.762 -0.166 0.000 1.383 173 H HN 0.376 nan 8.280 nan 0.000 0.508 174 F N 1.254 121.094 119.950 -0.184 0.000 2.134 174 F HA -0.194 4.271 4.527 -0.102 0.000 0.299 174 F C 2.153 177.813 175.800 -0.233 0.000 1.097 174 F CA 1.074 58.855 58.000 -0.365 0.000 1.264 174 F CB -0.304 38.452 39.000 -0.408 0.000 1.001 174 F HN 0.151 nan 8.300 nan 0.000 0.479 175 D N 0.226 120.633 120.400 0.012 0.000 2.097 175 D HA -0.150 4.433 4.640 -0.095 0.000 0.195 175 D C 2.546 178.797 176.300 -0.082 0.000 0.989 175 D CA 1.305 55.292 54.000 -0.023 0.000 0.827 175 D CB -0.473 40.310 40.800 -0.028 0.000 0.966 175 D HN 0.230 nan 8.370 nan 0.000 0.456 176 I N 0.537 120.988 120.570 -0.198 0.000 2.142 176 I HA -0.260 3.853 4.170 -0.095 0.000 0.240 176 I C 2.470 178.409 176.117 -0.296 0.000 1.078 176 I CA 0.797 61.899 61.300 -0.329 0.000 1.343 176 I CB -0.166 37.433 38.000 -0.668 0.000 1.046 176 I HN -0.013 nan 8.210 nan 0.000 0.405 177 M N 0.411 119.824 119.600 -0.311 0.000 2.117 177 M HA -0.169 4.254 4.480 -0.095 0.000 0.262 177 M C 2.601 178.986 176.300 0.141 0.000 1.065 177 M CA 2.053 57.322 55.300 -0.053 0.000 1.114 177 M CB -1.334 31.290 32.600 0.040 0.000 1.361 177 M HN 0.314 nan 8.290 nan 0.000 0.408 178 A N -0.335 122.623 122.820 0.230 0.000 1.908 178 A HA -0.228 4.034 4.320 -0.095 0.000 0.218 178 A C 2.119 179.752 177.584 0.082 0.000 1.181 178 A CA 2.099 54.279 52.037 0.238 0.000 0.627 178 A CB -0.833 18.302 19.000 0.224 0.000 0.818 178 A HN 0.617 nan 8.150 nan 0.000 0.445 179 E N -0.173 120.037 120.200 0.016 0.000 2.077 179 E HA -0.175 4.118 4.350 -0.095 0.000 0.193 179 E C 1.873 178.442 176.600 -0.052 0.000 0.989 179 E CA 1.346 57.726 56.400 -0.033 0.000 0.800 179 E CB -0.239 29.428 29.700 -0.055 0.000 0.746 179 E HN 0.676 nan 8.360 nan 0.000 0.452 180 I N 0.779 121.339 120.570 -0.015 0.000 2.179 180 I HA -0.284 3.829 4.170 -0.095 0.000 0.242 180 I C 2.388 178.539 176.117 0.056 0.000 1.088 180 I CA 0.933 62.247 61.300 0.025 0.000 1.357 180 I CB -0.223 37.850 38.000 0.122 0.000 1.051 180 I HN 0.214 nan 8.210 nan 0.000 0.409 181 L N 0.293 121.592 121.223 0.126 0.000 2.093 181 L HA -0.156 4.127 4.340 -0.095 0.000 0.208 181 L C 2.099 179.002 176.870 0.054 0.000 1.085 181 L CA 0.961 55.914 54.840 0.189 0.000 0.755 181 L CB -0.782 41.349 42.059 0.119 0.000 0.904 181 L HN 0.292 nan 8.230 nan 0.000 0.435 182 N N 0.699 119.383 118.700 -0.027 0.000 2.443 182 N HA -0.197 4.486 4.740 -0.095 0.000 0.184 182 N C 1.779 177.177 175.510 -0.186 0.000 1.037 182 N CA 1.028 54.033 53.050 -0.076 0.000 0.896 182 N CB -0.130 38.324 38.487 -0.056 0.000 0.959 182 N HN 0.611 nan 8.380 nan 0.000 0.442 183 Q N -0.984 118.602 119.800 -0.358 0.000 2.451 183 Q HA 0.041 4.324 4.340 -0.095 0.000 0.206 183 Q C -0.441 175.156 176.000 -0.672 0.000 0.947 183 Q CA 0.447 55.929 55.803 -0.535 0.000 0.937 183 Q CB 0.023 28.349 28.738 -0.687 0.000 1.025 183 Q HN 0.064 nan 8.270 nan 0.000 0.511 184 F N 1.740 121.544 119.950 -0.243 0.000 2.523 184 F HA 0.422 4.891 4.527 -0.097 0.000 0.329 184 F C -2.106 173.375 175.800 -0.533 0.000 1.061 184 F CA -3.261 54.425 58.000 -0.524 0.000 0.967 184 F CB 1.166 39.754 39.000 -0.687 0.000 1.218 184 F HN -0.140 nan 8.300 nan 0.000 0.480 185 P HA 0.174 nan 4.420 nan 0.000 0.212 185 P C -0.533 176.646 177.300 -0.201 0.000 1.816 185 P CA 0.291 63.219 63.100 -0.288 0.000 0.944 185 P CB -0.054 31.520 31.700 -0.210 0.000 1.896 186 L N 0.472 121.618 121.223 -0.128 0.000 2.426 186 L HA 0.112 4.395 4.340 -0.095 0.000 0.271 186 L C 1.909 178.800 176.870 0.035 0.000 1.169 186 L CA 0.146 55.016 54.840 0.050 0.000 0.836 186 L CB 0.408 42.507 42.059 0.067 0.000 1.112 186 L HN 0.042 nan 8.230 nan 0.000 0.465 187 T N 1.226 115.804 114.554 0.040 0.000 2.896 187 T HA 0.012 4.304 4.350 -0.095 0.000 0.263 187 T C -0.540 174.242 174.700 0.137 0.000 1.050 187 T CA 1.088 63.212 62.100 0.040 0.000 1.140 187 T CB 0.008 68.914 68.868 0.064 0.000 0.877 187 T HN 0.611 nan 8.240 nan 0.000 0.457 188 Y N -2.154 118.204 120.300 0.096 0.000 2.741 188 Y HA 0.644 5.137 4.550 -0.095 0.000 0.339 188 Y C -1.991 173.997 175.900 0.146 0.000 1.226 188 Y CA -1.828 56.371 58.100 0.165 0.000 1.072 188 Y CB 0.809 39.492 38.460 0.371 0.000 1.331 188 Y HN -0.283 nan 8.280 nan 0.000 0.453 189 V N 2.547 122.710 119.914 0.415 0.000 2.604 189 V HA 0.458 4.521 4.120 -0.095 0.000 0.305 189 V C -1.114 175.214 176.094 0.389 0.000 1.043 189 V CA -0.759 61.669 62.300 0.212 0.000 0.888 189 V CB 1.765 33.546 31.823 -0.071 0.000 0.995 189 V HN 0.761 nan 8.190 nan 0.000 0.429 190 N N 2.734 121.632 118.700 0.329 0.000 2.518 190 N HA 0.389 5.072 4.740 -0.095 0.000 0.254 190 N C -1.021 174.599 175.510 0.183 0.000 0.979 190 N CA -0.095 53.117 53.050 0.271 0.000 0.930 190 N CB 1.669 40.350 38.487 0.323 0.000 1.152 190 N HN 0.603 nan 8.380 nan 0.000 0.505 191 S N 1.749 117.563 115.700 0.191 0.000 2.473 191 S HA 0.669 5.082 4.470 -0.095 0.000 0.307 191 S C -0.170 174.543 174.600 0.189 0.000 1.094 191 S CA -0.671 57.663 58.200 0.224 0.000 1.070 191 S CB 1.266 64.680 63.200 0.357 0.000 1.019 191 S HN 0.450 nan 8.310 nan 0.000 0.480 192 V N 1.101 121.111 119.914 0.160 0.000 3.160 192 V HA 0.690 4.753 4.120 -0.095 0.000 0.310 192 V C -0.181 175.967 176.094 0.091 0.000 1.181 192 V CA -1.108 61.271 62.300 0.131 0.000 1.047 192 V CB 1.801 33.698 31.823 0.123 0.000 1.068 192 V HN 0.698 nan 8.190 nan 0.000 0.441 193 N N 0.832 119.568 118.700 0.060 0.000 2.322 193 N HA 0.314 4.997 4.740 -0.095 0.000 0.270 193 N C 0.360 175.909 175.510 0.065 0.000 1.286 193 N CA 0.406 53.485 53.050 0.047 0.000 0.948 193 N CB 1.478 39.971 38.487 0.009 0.000 1.164 193 N HN 1.130 nan 8.380 nan 0.000 0.551 194 S N -0.061 115.679 115.700 0.067 0.000 2.576 194 S HA 0.198 4.611 4.470 -0.095 0.000 0.272 194 S C 0.806 175.469 174.600 0.105 0.000 1.352 194 S CA -0.563 57.688 58.200 0.086 0.000 1.021 194 S CB 0.162 63.407 63.200 0.075 0.000 0.887 194 S HN 0.407 nan 8.310 nan 0.000 0.542 195 I N 2.371 123.020 120.570 0.130 0.000 2.505 195 I HA 0.159 4.272 4.170 -0.095 0.000 0.287 195 I C 1.393 177.587 176.117 0.128 0.000 1.104 195 I CA -0.099 61.310 61.300 0.181 0.000 1.387 195 I CB -0.341 37.773 38.000 0.189 0.000 1.404 195 I HN 0.902 nan 8.210 nan 0.000 0.528 196 G N 5.231 114.125 108.800 0.157 0.000 2.441 196 G HA2 -0.024 3.879 3.960 -0.095 0.000 0.243 196 G HA3 -0.024 3.879 3.960 -0.095 0.000 0.243 196 G C 0.511 175.482 174.900 0.118 0.000 1.281 196 G CA -0.268 44.910 45.100 0.130 0.000 0.854 196 G HN 0.864 nan 8.290 nan 0.000 0.560 197 N N -0.227 118.551 118.700 0.129 0.000 2.705 197 N HA -0.147 4.536 4.740 -0.095 0.000 0.255 197 N C 0.823 176.420 175.510 0.145 0.000 1.008 197 N CA 1.133 54.307 53.050 0.208 0.000 0.742 197 N CB -0.883 37.756 38.487 0.253 0.000 0.906 197 N HN 0.920 nan 8.380 nan 0.000 0.541 198 G N -0.411 108.397 108.800 0.013 0.000 2.547 198 G HA2 0.626 4.529 3.960 -0.095 0.000 0.291 198 G HA3 0.626 4.529 3.960 -0.095 0.000 0.291 198 G C -0.329 174.427 174.900 -0.241 0.000 1.211 198 G CA -0.445 44.587 45.100 -0.114 0.000 0.950 198 G HN 0.224 nan 8.290 nan 0.000 0.504 199 L N -0.546 120.489 121.223 -0.313 0.000 2.431 199 L HA 0.779 5.062 4.340 -0.095 0.000 0.266 199 L C -1.726 175.035 176.870 -0.181 0.000 0.978 199 L CA -1.002 53.606 54.840 -0.386 0.000 0.822 199 L CB 1.954 43.608 42.059 -0.674 0.000 1.310 199 L HN 0.438 nan 8.230 nan 0.000 0.409 200 F N 5.256 125.065 119.950 -0.236 0.000 2.520 200 F HA 0.775 5.244 4.527 -0.096 0.000 0.322 200 F C -0.955 174.771 175.800 -0.124 0.000 1.103 200 F CA -0.604 57.301 58.000 -0.158 0.000 0.926 200 F CB 1.448 40.375 39.000 -0.123 0.000 1.154 200 F HN 0.345 nan 8.300 nan 0.000 0.453 201 I N 4.357 124.432 120.570 -0.825 0.000 2.545 201 I HA 0.237 4.350 4.170 -0.095 0.000 0.292 201 I C -1.192 174.652 176.117 -0.456 0.000 1.040 201 I CA -0.911 60.114 61.300 -0.459 0.000 1.068 201 I CB 1.917 39.715 38.000 -0.337 0.000 1.251 201 I HN 0.440 nan 8.210 nan 0.000 0.424 202 D N 8.395 128.709 120.400 -0.143 0.000 2.411 202 D HA 0.182 4.765 4.640 -0.095 0.000 0.225 202 D C -1.575 174.680 176.300 -0.076 0.000 1.156 202 D CA -2.105 51.868 54.000 -0.045 0.000 0.874 202 D CB 1.600 42.422 40.800 0.036 0.000 1.034 202 D HN 0.241 nan 8.370 nan 0.000 0.502 203 P HA -0.172 nan 4.420 nan 0.000 0.216 203 P C 1.184 178.459 177.300 -0.041 0.000 1.150 203 P CA 0.882 63.936 63.100 -0.077 0.000 0.837 203 P CB 0.580 32.233 31.700 -0.079 0.000 0.786 204 E N 0.378 120.564 120.200 -0.023 0.000 2.028 204 E HA -0.131 4.162 4.350 -0.095 0.000 0.191 204 E C 2.029 178.623 176.600 -0.010 0.000 0.988 204 E CA 1.225 57.619 56.400 -0.011 0.000 0.799 204 E CB -0.405 29.295 29.700 -0.000 0.000 0.755 204 E HN 0.118 nan 8.360 nan 0.000 0.447 205 A N 0.492 123.308 122.820 -0.006 0.000 2.119 205 A HA -0.076 4.187 4.320 -0.095 0.000 0.216 205 A C 0.527 178.104 177.584 -0.011 0.000 1.152 205 A CA 0.909 52.944 52.037 -0.003 0.000 0.708 205 A CB -0.238 18.766 19.000 0.006 0.000 0.805 205 A HN 0.468 nan 8.150 nan 0.000 0.460 206 E N -0.261 119.925 120.200 -0.024 0.000 2.389 206 E HA -0.174 4.119 4.350 -0.095 0.000 0.243 206 E C -0.073 176.510 176.600 -0.028 0.000 1.154 206 E CA 0.453 56.834 56.400 -0.032 0.000 0.723 206 E CB -2.093 27.593 29.700 -0.023 0.000 1.261 206 E HN 0.845 nan 8.360 nan 0.000 0.390 207 S N -2.065 113.618 115.700 -0.028 0.000 2.638 207 S HA 0.724 5.137 4.470 -0.095 0.000 0.274 207 S C 0.210 174.799 174.600 -0.018 0.000 1.157 207 S CA -0.632 57.558 58.200 -0.016 0.000 0.826 207 S CB 1.899 65.100 63.200 0.002 0.000 1.139 207 S HN 0.516 nan 8.310 nan 0.000 0.474 208 V N 0.018 119.929 119.914 -0.006 0.000 3.441 208 V HA 0.583 4.646 4.120 -0.095 0.000 0.300 208 V C 1.379 177.499 176.094 0.043 0.000 1.091 208 V CA 0.269 62.572 62.300 0.005 0.000 1.099 208 V CB 0.615 32.444 31.823 0.010 0.000 1.138 208 V HN 1.580 nan 8.190 nan 0.000 0.471 209 V N -0.321 119.638 119.914 0.075 0.000 3.643 209 V HA 0.433 4.496 4.120 -0.095 0.000 0.280 209 V C 0.643 176.760 176.094 0.037 0.000 1.351 209 V CA 0.663 63.009 62.300 0.076 0.000 1.073 209 V CB -0.945 30.956 31.823 0.131 0.000 0.863 209 V HN 0.882 nan 8.190 nan 0.000 0.436 210 I N -2.825 117.766 120.570 0.035 0.000 2.646 210 I HA 0.573 4.686 4.170 -0.095 0.000 0.299 210 I C 0.944 177.088 176.117 0.045 0.000 1.036 210 I CA -0.897 60.422 61.300 0.032 0.000 1.074 210 I CB 2.337 40.351 38.000 0.023 0.000 1.258 210 I HN -0.092 nan 8.210 nan 0.000 0.430 211 K N 3.064 123.490 120.400 0.044 0.000 2.031 211 K HA 0.209 4.472 4.320 -0.095 0.000 0.205 211 K C -1.411 175.219 176.600 0.050 0.000 1.049 211 K CA 0.391 56.705 56.287 0.044 0.000 0.939 211 K CB -0.746 31.776 32.500 0.037 0.000 0.717 211 K HN 0.627 nan 8.250 nan 0.000 0.438 212 P HA 0.021 nan 4.420 nan 0.000 0.274 212 P C -0.955 176.390 177.300 0.075 0.000 1.246 212 P CA 0.379 63.511 63.100 0.053 0.000 0.795 212 P CB 0.719 32.447 31.700 0.047 0.000 1.006 213 E N 0.224 120.459 120.200 0.058 0.000 2.403 213 E HA -0.232 4.061 4.350 -0.095 0.000 0.241 213 E C -0.145 176.538 176.600 0.138 0.000 1.201 213 E CA 1.105 57.542 56.400 0.061 0.000 0.721 213 E CB -2.092 27.657 29.700 0.081 0.000 1.245 213 E HN 0.589 nan 8.360 nan 0.000 0.392 214 D N -1.634 118.839 120.400 0.122 0.000 2.882 214 D HA -0.273 4.309 4.640 -0.095 0.000 0.229 214 D C 1.028 177.488 176.300 0.267 0.000 1.167 214 D CA 2.095 56.200 54.000 0.175 0.000 0.759 214 D CB -1.369 39.532 40.800 0.169 0.000 1.088 214 D HN 0.752 nan 8.370 nan 0.000 0.425 215 G N -1.203 107.717 108.800 0.200 0.000 2.195 215 G HA2 -0.328 3.575 3.960 -0.095 0.000 0.246 215 G HA3 -0.328 3.575 3.960 -0.095 0.000 0.246 215 G C 0.221 175.180 174.900 0.098 0.000 0.984 215 G CA 0.071 45.242 45.100 0.118 0.000 0.633 215 G HN 0.325 nan 8.290 nan 0.000 0.525 216 F N 1.608 121.559 119.950 0.002 0.000 2.443 216 F HA 0.569 5.039 4.527 -0.096 0.000 0.353 216 F C 1.138 176.938 175.800 -0.001 0.000 1.101 216 F CA 0.730 58.729 58.000 -0.002 0.000 1.226 216 F CB 1.550 40.548 39.000 -0.004 0.000 1.140 216 F HN 0.396 nan 8.300 nan 0.000 0.557 217 G N 0.814 109.689 108.800 0.126 0.000 2.623 217 G HA2 0.501 4.404 3.960 -0.095 0.000 0.290 217 G HA3 0.501 4.404 3.960 -0.095 0.000 0.290 217 G C -0.861 174.066 174.900 0.046 0.000 1.437 217 G CA -0.556 44.590 45.100 0.077 0.000 0.798 217 G HN 0.835 nan 8.290 nan 0.000 0.488 218 G N -0.461 108.366 108.800 0.045 0.000 2.398 218 G HA2 0.460 4.363 3.960 -0.095 0.000 0.246 218 G HA3 0.460 4.363 3.960 -0.095 0.000 0.246 218 G C -0.101 174.807 174.900 0.014 0.000 1.289 218 G CA -0.220 44.906 45.100 0.043 0.000 0.869 218 G HN 0.444 nan 8.290 nan 0.000 0.543 219 I N 1.639 122.217 120.570 0.014 0.000 2.392 219 I HA 0.576 4.689 4.170 -0.095 0.000 0.295 219 I C 0.837 176.995 176.117 0.068 0.000 0.985 219 I CA -0.335 60.961 61.300 -0.007 0.000 1.221 219 I CB 0.948 38.895 38.000 -0.089 0.000 1.366 219 I HN 0.569 nan 8.210 nan 0.000 0.467 220 G N 2.310 111.169 108.800 0.098 0.000 2.733 220 G HA2 0.754 4.657 3.960 -0.095 0.000 0.288 220 G HA3 0.754 4.657 3.960 -0.095 0.000 0.288 220 G C -0.337 174.665 174.900 0.170 0.000 1.373 220 G CA -0.227 44.950 45.100 0.129 0.000 0.895 220 G HN 1.035 nan 8.290 nan 0.000 0.479 221 G N -1.091 107.789 108.800 0.134 0.000 2.548 221 G HA2 0.326 4.229 3.960 -0.095 0.000 0.208 221 G HA3 0.326 4.229 3.960 -0.095 0.000 0.208 221 G C 1.292 176.247 174.900 0.091 0.000 1.308 221 G CA 0.821 45.977 45.100 0.093 0.000 0.924 221 G HN 1.965 nan 8.290 nan 0.000 0.540 222 A N -1.410 121.409 122.820 -0.002 0.000 1.986 222 A HA 0.044 4.307 4.320 -0.095 0.000 0.220 222 A C 2.075 179.684 177.584 0.043 0.000 1.171 222 A CA 2.757 54.783 52.037 -0.018 0.000 0.640 222 A CB -0.669 18.265 19.000 -0.111 0.000 0.811 222 A HN 1.117 nan 8.150 nan 0.000 0.451 223 Y N 0.191 120.518 120.300 0.045 0.000 2.193 223 Y HA -0.212 4.281 4.550 -0.095 0.000 0.285 223 Y C 2.129 178.077 175.900 0.079 0.000 1.166 223 Y CA 1.659 59.793 58.100 0.056 0.000 1.181 223 Y CB -0.417 38.073 38.460 0.051 0.000 0.976 223 Y HN 0.573 nan 8.280 nan 0.000 0.520 224 I N -2.576 118.153 120.570 0.264 0.000 3.956 224 I HA 0.155 4.268 4.170 -0.095 0.000 0.333 224 I C 1.926 178.146 176.117 0.171 0.000 1.302 224 I CA 0.299 61.725 61.300 0.210 0.000 1.122 224 I CB -0.122 37.997 38.000 0.199 0.000 1.013 224 I HN -0.055 nan 8.210 nan 0.000 0.405 225 K N 2.205 122.693 120.400 0.147 0.000 2.032 225 K HA -0.074 4.189 4.320 -0.095 0.000 0.209 225 K C -0.551 176.095 176.600 0.077 0.000 1.048 225 K CA 2.027 58.388 56.287 0.122 0.000 0.927 225 K CB -0.876 31.684 32.500 0.101 0.000 0.712 225 K HN 0.297 nan 8.250 nan 0.000 0.441 226 P HA -0.122 nan 4.420 nan 0.000 0.216 226 P C 0.857 178.205 177.300 0.080 0.000 1.150 226 P CA 1.522 64.663 63.100 0.069 0.000 0.837 226 P CB 0.034 31.789 31.700 0.091 0.000 0.786 227 T N -1.013 113.615 114.554 0.124 0.000 2.812 227 T HA -0.045 4.248 4.350 -0.095 0.000 0.264 227 T C 1.878 176.630 174.700 0.087 0.000 1.042 227 T CA 1.417 63.589 62.100 0.119 0.000 1.140 227 T CB -0.843 68.137 68.868 0.186 0.000 0.870 227 T HN 0.022 nan 8.240 nan 0.000 0.445 228 A N 1.358 124.245 122.820 0.112 0.000 1.877 228 A HA 0.027 4.290 4.320 -0.095 0.000 0.216 228 A C 2.279 179.907 177.584 0.073 0.000 1.186 228 A CA 1.168 53.296 52.037 0.151 0.000 0.620 228 A CB -0.860 18.287 19.000 0.246 0.000 0.822 228 A HN 0.459 nan 8.150 nan 0.000 0.443 229 L N -0.808 120.366 121.223 -0.081 0.000 2.083 229 L HA -0.198 4.085 4.340 -0.095 0.000 0.209 229 L C 3.103 179.916 176.870 -0.096 0.000 1.083 229 L CA 1.017 55.726 54.840 -0.217 0.000 0.752 229 L CB -0.574 41.345 42.059 -0.233 0.000 0.899 229 L HN 0.452 nan 8.230 nan 0.000 0.433 230 A N 0.123 122.921 122.820 -0.037 0.000 1.902 230 A HA -0.219 4.044 4.320 -0.095 0.000 0.217 230 A C 2.096 179.616 177.584 -0.107 0.000 1.181 230 A CA 1.866 53.874 52.037 -0.048 0.000 0.623 230 A CB -0.645 18.373 19.000 0.030 0.000 0.818 230 A HN 0.473 nan 8.150 nan 0.000 0.443 231 N N -0.050 118.680 118.700 0.051 0.000 2.142 231 N HA -0.119 4.564 4.740 -0.095 0.000 0.186 231 N C 1.779 177.384 175.510 0.158 0.000 1.023 231 N CA 1.592 54.741 53.050 0.165 0.000 0.852 231 N CB -0.212 38.512 38.487 0.394 0.000 0.998 231 N HN 0.280 nan 8.380 nan 0.000 0.424 232 V N 1.632 121.639 119.914 0.155 0.000 2.261 232 V HA -0.223 3.840 4.120 -0.095 0.000 0.246 232 V C 2.515 178.665 176.094 0.093 0.000 1.047 232 V CA 1.558 63.964 62.300 0.177 0.000 1.015 232 V CB -0.416 31.489 31.823 0.137 0.000 0.642 232 V HN 0.198 nan 8.190 nan 0.000 0.446 233 R N 0.848 121.328 120.500 -0.033 0.000 2.073 233 R HA -0.073 4.210 4.340 -0.095 0.000 0.234 233 R C 2.175 178.412 176.300 -0.104 0.000 1.134 233 R CA 1.914 57.984 56.100 -0.050 0.000 0.952 233 R CB -1.055 29.185 30.300 -0.099 0.000 0.850 233 R HN 0.448 nan 8.270 nan 0.000 0.433 234 A N -0.659 121.936 122.820 -0.374 0.000 1.940 234 A HA -0.123 4.140 4.320 -0.095 0.000 0.219 234 A C 2.001 179.285 177.584 -0.500 0.000 1.176 234 A CA 1.472 53.089 52.037 -0.701 0.000 0.631 234 A CB -0.703 17.200 19.000 -1.829 0.000 0.814 234 A HN 0.376 nan 8.150 nan 0.000 0.446 235 F N -2.330 117.521 119.950 -0.165 0.000 2.293 235 F HA 0.015 4.478 4.527 -0.106 0.000 0.297 235 F C 2.058 177.900 175.800 0.070 0.000 1.089 235 F CA 0.617 58.629 58.000 0.020 0.000 1.377 235 F CB -0.765 38.318 39.000 0.138 0.000 1.051 235 F HN 0.419 nan 8.300 nan 0.000 0.511 236 Y N 1.255 121.632 120.300 0.128 0.000 2.224 236 Y HA -0.238 4.256 4.550 -0.095 0.000 0.289 236 Y C 2.573 178.493 175.900 0.033 0.000 1.146 236 Y CA 1.975 60.120 58.100 0.075 0.000 1.182 236 Y CB -0.811 37.656 38.460 0.012 0.000 0.983 236 Y HN 0.092 nan 8.280 nan 0.000 0.524 237 T N -2.868 111.670 114.554 -0.027 0.000 3.129 237 T HA 0.168 4.461 4.350 -0.095 0.000 0.251 237 T C 1.538 176.183 174.700 -0.091 0.000 1.117 237 T CA 0.346 62.373 62.100 -0.121 0.000 1.034 237 T CB -0.029 68.800 68.868 -0.065 0.000 0.968 237 T HN 0.344 nan 8.240 nan 0.000 0.526 238 R N -0.433 120.049 120.500 -0.030 0.000 2.342 238 R HA 0.438 4.721 4.340 -0.095 0.000 0.204 238 R C 0.165 176.496 176.300 0.052 0.000 0.882 238 R CA -0.193 55.914 56.100 0.011 0.000 1.041 238 R CB 0.340 30.662 30.300 0.036 0.000 1.188 238 R HN 0.315 nan 8.270 nan 0.000 0.598 239 L N 3.320 124.599 121.223 0.092 0.000 2.417 239 L HA 0.171 4.454 4.340 -0.095 0.000 0.268 239 L C 0.268 177.141 176.870 0.004 0.000 1.158 239 L CA -0.410 54.479 54.840 0.082 0.000 0.819 239 L CB 0.704 42.843 42.059 0.133 0.000 1.112 239 L HN 0.084 nan 8.230 nan 0.000 0.458 240 K N 2.980 123.379 120.400 -0.001 0.000 2.355 240 K HA 0.133 4.396 4.320 -0.095 0.000 0.270 240 K C -1.879 174.710 176.600 -0.018 0.000 1.003 240 K CA -1.215 55.057 56.287 -0.026 0.000 0.957 240 K CB 0.337 32.818 32.500 -0.031 0.000 0.939 240 K HN 0.304 nan 8.250 nan 0.000 0.482 241 P HA -0.207 nan 4.420 nan 0.000 0.220 241 P C 0.291 177.598 177.300 0.011 0.000 1.144 241 P CA 1.384 64.476 63.100 -0.013 0.000 0.800 241 P CB 0.215 31.900 31.700 -0.024 0.000 0.772 242 E N 0.119 120.317 120.200 -0.003 0.000 2.153 242 E HA -0.047 4.246 4.350 -0.095 0.000 0.194 242 E C 1.006 177.614 176.600 0.014 0.000 0.988 242 E CA 0.640 57.036 56.400 -0.006 0.000 0.811 242 E CB -0.615 29.070 29.700 -0.024 0.000 0.746 242 E HN 0.405 nan 8.360 nan 0.000 0.466 243 I N 2.047 122.640 120.570 0.038 0.000 2.291 243 I HA 0.081 4.194 4.170 -0.095 0.000 0.290 243 I C 0.412 176.620 176.117 0.151 0.000 1.050 243 I CA -0.370 60.979 61.300 0.081 0.000 1.245 243 I CB 0.667 38.710 38.000 0.072 0.000 1.405 243 I HN -0.007 nan 8.210 nan 0.000 0.478 244 Q N 5.432 125.349 119.800 0.195 0.000 2.308 244 Q HA 0.602 4.885 4.340 -0.095 0.000 0.207 244 Q C -0.603 175.651 176.000 0.422 0.000 1.035 244 Q CA -0.487 55.503 55.803 0.312 0.000 1.008 244 Q CB 1.775 30.702 28.738 0.316 0.000 1.168 244 Q HN 0.538 nan 8.270 nan 0.000 0.565 245 I N 0.721 121.544 120.570 0.421 0.000 2.608 245 I HA 0.400 4.513 4.170 -0.095 0.000 0.295 245 I C -0.808 175.395 176.117 0.143 0.000 1.049 245 I CA -0.646 60.845 61.300 0.318 0.000 1.063 245 I CB 1.832 39.999 38.000 0.279 0.000 1.248 245 I HN 0.384 nan 8.210 nan 0.000 0.424 246 I N 3.929 124.532 120.570 0.054 0.000 2.362 246 I HA 0.396 4.509 4.170 -0.095 0.000 0.289 246 I C 0.483 176.568 176.117 -0.054 0.000 0.994 246 I CA -0.430 60.762 61.300 -0.180 0.000 1.158 246 I CB 1.774 39.574 38.000 -0.334 0.000 1.315 246 I HN 0.645 nan 8.210 nan 0.000 0.451 247 G N 4.033 112.769 108.800 -0.108 0.000 2.325 247 G HA2 0.586 4.489 3.960 -0.095 0.000 0.298 247 G HA3 0.586 4.489 3.960 -0.095 0.000 0.298 247 G C -0.542 174.193 174.900 -0.276 0.000 1.134 247 G CA -0.080 44.977 45.100 -0.070 0.000 0.876 247 G HN 0.522 nan 8.290 nan 0.000 0.452 248 T N 0.132 114.613 114.554 -0.122 0.000 2.921 248 T HA 0.752 5.045 4.350 -0.095 0.000 0.297 248 T C -0.053 174.671 174.700 0.039 0.000 1.013 248 T CA 0.123 62.162 62.100 -0.101 0.000 0.990 248 T CB 1.888 70.747 68.868 -0.016 0.000 1.023 248 T HN 1.620 nan 8.240 nan 0.000 0.447 249 G N 0.607 109.433 108.800 0.043 0.000 2.693 249 G HA2 0.454 4.357 3.960 -0.095 0.000 0.290 249 G HA3 0.454 4.357 3.960 -0.095 0.000 0.290 249 G C 0.522 175.552 174.900 0.217 0.000 1.378 249 G CA -0.007 45.189 45.100 0.159 0.000 1.120 249 G HN 1.506 nan 8.290 nan 0.000 0.609 250 G N 0.347 109.236 108.800 0.148 0.000 2.225 250 G HA2 -0.211 3.692 3.960 -0.095 0.000 0.267 250 G HA3 -0.211 3.692 3.960 -0.095 0.000 0.267 250 G C 0.470 175.449 174.900 0.132 0.000 1.024 250 G CA 0.643 45.824 45.100 0.135 0.000 0.784 250 G HN 1.451 nan 8.290 nan 0.000 0.507 251 I N -0.022 120.608 120.570 0.100 0.000 2.312 251 I HA 0.375 4.488 4.170 -0.095 0.000 0.291 251 I C 1.100 177.239 176.117 0.036 0.000 1.031 251 I CA 0.143 61.499 61.300 0.093 0.000 1.293 251 I CB 1.430 39.465 38.000 0.059 0.000 1.403 251 I HN 0.380 nan 8.210 nan 0.000 0.484 252 E N 3.772 123.989 120.200 0.029 0.000 2.550 252 E HA 0.046 4.339 4.350 -0.095 0.000 0.206 252 E C 0.212 176.786 176.600 -0.042 0.000 0.845 252 E CA 0.116 56.499 56.400 -0.027 0.000 1.461 252 E CB 0.781 30.468 29.700 -0.021 0.000 1.452 252 E HN 0.685 nan 8.360 nan 0.000 0.780 253 T N -3.308 111.249 114.554 0.005 0.000 2.926 253 T HA 0.536 4.829 4.350 -0.095 0.000 0.289 253 T C 1.206 175.940 174.700 0.055 0.000 1.054 253 T CA -0.278 61.823 62.100 0.001 0.000 1.015 253 T CB 1.336 70.209 68.868 0.007 0.000 1.167 253 T HN 0.012 nan 8.240 nan 0.000 0.526 254 G N -0.591 108.236 108.800 0.046 0.000 2.432 254 G HA2 -0.193 3.710 3.960 -0.095 0.000 0.219 254 G HA3 -0.193 3.710 3.960 -0.095 0.000 0.219 254 G C 1.265 176.266 174.900 0.168 0.000 1.135 254 G CA 1.001 46.174 45.100 0.121 0.000 0.767 254 G HN 0.848 nan 8.290 nan 0.000 0.550 255 Q N 0.172 120.034 119.800 0.103 0.000 2.079 255 Q HA -0.127 4.156 4.340 -0.095 0.000 0.200 255 Q C 1.875 178.005 176.000 0.217 0.000 0.974 255 Q CA 1.525 57.406 55.803 0.130 0.000 0.840 255 Q CB -0.091 28.681 28.738 0.057 0.000 0.898 255 Q HN 0.368 nan 8.270 nan 0.000 0.430 256 D N 0.286 120.795 120.400 0.182 0.000 2.117 256 D HA -0.144 4.439 4.640 -0.095 0.000 0.197 256 D C 1.722 178.208 176.300 0.309 0.000 0.987 256 D CA 1.325 55.454 54.000 0.215 0.000 0.829 256 D CB -0.208 40.702 40.800 0.182 0.000 0.961 256 D HN 0.394 nan 8.370 nan 0.000 0.460 257 A N 0.694 123.708 122.820 0.323 0.000 1.902 257 A HA -0.175 4.088 4.320 -0.095 0.000 0.217 257 A C 2.099 179.893 177.584 0.350 0.000 1.181 257 A CA 0.961 53.214 52.037 0.361 0.000 0.623 257 A CB -1.032 18.280 19.000 0.521 0.000 0.818 257 A HN 0.214 nan 8.150 nan 0.000 0.443 258 F N 1.042 121.115 119.950 0.205 0.000 2.126 258 F HA -0.190 4.281 4.527 -0.093 0.000 0.299 258 F C 2.176 178.080 175.800 0.173 0.000 1.096 258 F CA 2.248 60.356 58.000 0.181 0.000 1.255 258 F CB -0.299 38.723 39.000 0.036 0.000 0.997 258 F HN 0.387 nan 8.300 nan 0.000 0.479 259 E N -1.237 119.062 120.200 0.166 0.000 2.077 259 E HA -0.230 4.063 4.350 -0.095 0.000 0.193 259 E C 2.225 178.779 176.600 -0.078 0.000 0.989 259 E CA 1.272 57.673 56.400 0.002 0.000 0.800 259 E CB -0.383 29.343 29.700 0.042 0.000 0.746 259 E HN 0.533 nan 8.360 nan 0.000 0.452 260 H N 0.399 119.460 119.070 -0.014 0.000 2.353 260 H HA -0.070 4.429 4.556 -0.096 0.000 0.300 260 H C 2.331 177.577 175.328 -0.136 0.000 1.090 260 H CA 1.109 57.126 56.048 -0.053 0.000 1.327 260 H CB 0.008 29.762 29.762 -0.013 0.000 1.383 260 H HN 0.150 nan 8.280 nan 0.000 0.508 261 L N 0.071 121.304 121.223 0.016 0.000 2.083 261 L HA -0.183 4.100 4.340 -0.095 0.000 0.209 261 L C 2.581 179.261 176.870 -0.317 0.000 1.083 261 L CA 0.385 55.158 54.840 -0.110 0.000 0.752 261 L CB -0.312 41.765 42.059 0.030 0.000 0.899 261 L HN 0.139 nan 8.230 nan 0.000 0.433 262 L N -0.648 120.417 121.223 -0.264 0.000 2.131 262 L HA -0.214 4.069 4.340 -0.095 0.000 0.210 262 L C 2.372 179.026 176.870 -0.361 0.000 1.092 262 L CA 1.598 56.251 54.840 -0.311 0.000 0.759 262 L CB -0.507 41.342 42.059 -0.350 0.000 0.903 262 L HN 0.293 nan 8.230 nan 0.000 0.435 263 C N -0.684 118.411 119.300 -0.342 0.000 2.468 263 C HA 0.370 4.773 4.460 -0.095 0.000 0.277 263 C C 1.937 176.546 174.990 -0.635 0.000 1.400 263 C CA 0.605 59.416 59.018 -0.345 0.000 1.770 263 C CB -0.974 26.628 27.740 -0.229 0.000 1.905 263 C HN 0.835 nan 8.230 nan 0.000 0.519 264 G N -0.954 107.325 108.800 -0.869 0.000 2.425 264 G HA2 0.133 4.036 3.960 -0.095 0.000 0.177 264 G HA3 0.133 4.036 3.960 -0.095 0.000 0.177 264 G C 0.116 174.705 174.900 -0.518 0.000 0.999 264 G CA 0.051 44.279 45.100 -1.453 0.000 0.723 264 G HN 0.726 nan 8.290 nan 0.000 0.491 265 A N 0.317 123.002 122.820 -0.224 0.000 2.445 265 A HA 0.670 4.933 4.320 -0.095 0.000 0.242 265 A C 1.319 178.948 177.584 0.075 0.000 1.075 265 A CA 1.586 53.620 52.037 -0.006 0.000 0.777 265 A CB 0.518 19.523 19.000 0.009 0.000 1.013 265 A HN 0.489 nan 8.150 nan 0.000 0.493 266 T N 1.615 116.185 114.554 0.026 0.000 3.045 266 T HA 0.190 4.483 4.350 -0.095 0.000 0.239 266 T C 0.726 175.241 174.700 -0.310 0.000 1.008 266 T CA 0.434 62.494 62.100 -0.065 0.000 1.143 266 T CB -0.064 68.853 68.868 0.083 0.000 0.894 266 T HN 0.571 nan 8.240 nan 0.000 0.451 267 M N 1.288 120.564 119.600 -0.540 0.000 2.654 267 M HA 0.578 5.000 4.480 -0.095 0.000 0.310 267 M C -1.001 175.005 176.300 -0.490 0.000 1.211 267 M CA -0.890 53.999 55.300 -0.685 0.000 0.947 267 M CB 1.356 33.280 32.600 -1.127 0.000 1.647 267 M HN 0.067 nan 8.290 nan 0.000 0.481 268 L N 1.189 122.138 121.223 -0.457 0.000 2.408 268 L HA 0.504 4.787 4.340 -0.095 0.000 0.268 268 L C -0.590 176.170 176.870 -0.183 0.000 0.986 268 L CA -0.657 53.993 54.840 -0.317 0.000 0.820 268 L CB 2.315 44.190 42.059 -0.307 0.000 1.303 268 L HN 0.599 nan 8.230 nan 0.000 0.411 269 Q N 3.455 123.167 119.800 -0.147 0.000 2.342 269 Q HA 0.666 4.949 4.340 -0.095 0.000 0.267 269 Q C -1.191 174.817 176.000 0.013 0.000 1.038 269 Q CA -0.707 55.066 55.803 -0.051 0.000 0.832 269 Q CB 3.362 32.042 28.738 -0.096 0.000 1.323 269 Q HN 0.504 nan 8.270 nan 0.000 0.448 270 I N 1.105 121.725 120.570 0.082 0.000 2.389 270 I HA 0.366 4.479 4.170 -0.095 0.000 0.288 270 I C 0.525 176.668 176.117 0.043 0.000 0.999 270 I CA -0.348 60.974 61.300 0.037 0.000 1.129 270 I CB 1.683 39.658 38.000 -0.042 0.000 1.288 270 I HN 0.841 nan 8.210 nan 0.000 0.444 271 G N 2.915 111.742 108.800 0.046 0.000 2.529 271 G HA2 0.005 3.908 3.960 -0.095 0.000 0.220 271 G HA3 0.005 3.908 3.960 -0.095 0.000 0.220 271 G C 1.072 176.030 174.900 0.096 0.000 1.976 271 G CA 0.489 45.636 45.100 0.078 0.000 0.789 271 G HN 0.453 nan 8.290 nan 0.000 0.695 272 T N 2.195 116.811 114.554 0.104 0.000 2.620 272 T HA -0.210 4.082 4.350 -0.095 0.000 0.267 272 T C 2.684 177.439 174.700 0.092 0.000 1.044 272 T CA 2.419 64.591 62.100 0.121 0.000 1.161 272 T CB -0.630 68.293 68.868 0.093 0.000 0.862 272 T HN 0.427 nan 8.240 nan 0.000 0.438 273 A N 0.901 123.739 122.820 0.029 0.000 1.940 273 A HA -0.031 4.232 4.320 -0.095 0.000 0.219 273 A C 2.258 179.808 177.584 -0.058 0.000 1.176 273 A CA 1.533 53.556 52.037 -0.023 0.000 0.631 273 A CB -0.718 18.243 19.000 -0.066 0.000 0.814 273 A HN 0.441 nan 8.150 nan 0.000 0.446 274 L N -1.124 120.055 121.223 -0.072 0.000 2.093 274 L HA -0.132 4.151 4.340 -0.095 0.000 0.208 274 L C 2.298 179.158 176.870 -0.016 0.000 1.085 274 L CA 2.507 57.270 54.840 -0.129 0.000 0.755 274 L CB -0.840 41.144 42.059 -0.126 0.000 0.904 274 L HN 0.587 nan 8.230 nan 0.000 0.435 275 H N 0.319 119.365 119.070 -0.040 0.000 2.387 275 H HA -0.146 4.353 4.556 -0.095 0.000 0.299 275 H C 1.961 177.267 175.328 -0.037 0.000 1.099 275 H CA 2.012 58.030 56.048 -0.051 0.000 1.315 275 H CB 0.344 30.039 29.762 -0.112 0.000 1.380 275 H HN 0.428 nan 8.280 nan 0.000 0.513 276 K N -0.053 120.453 120.400 0.176 0.000 2.098 276 K HA -0.055 4.208 4.320 -0.095 0.000 0.203 276 K C 2.222 178.838 176.600 0.026 0.000 1.051 276 K CA 0.990 57.346 56.287 0.115 0.000 0.957 276 K CB 0.237 32.784 32.500 0.078 0.000 0.738 276 K HN 0.290 nan 8.250 nan 0.000 0.447 277 E N -0.070 120.114 120.200 -0.026 0.000 2.216 277 E HA 0.037 4.330 4.350 -0.095 0.000 0.192 277 E C 0.232 176.779 176.600 -0.089 0.000 0.973 277 E CA 0.450 56.808 56.400 -0.070 0.000 0.851 277 E CB 0.494 30.123 29.700 -0.117 0.000 0.804 277 E HN 0.313 nan 8.360 nan 0.000 0.477 278 G N 0.295 109.029 108.800 -0.110 0.000 2.712 278 G HA2 -0.174 3.729 3.960 -0.095 0.000 0.683 278 G HA3 -0.174 3.729 3.960 -0.095 0.000 0.683 278 G C -2.152 172.610 174.900 -0.231 0.000 1.320 278 G CA -0.432 44.588 45.100 -0.134 0.000 0.847 278 G HN 0.009 nan 8.290 nan 0.000 0.553 279 P HA -0.068 nan 4.420 nan 0.000 0.219 279 P C 2.038 179.318 177.300 -0.033 0.000 1.144 279 P CA 2.550 65.577 63.100 -0.121 0.000 0.806 279 P CB -0.004 31.608 31.700 -0.147 0.000 0.771 280 A N -0.784 121.981 122.820 -0.092 0.000 2.125 280 A HA -0.165 4.098 4.320 -0.095 0.000 0.219 280 A C 2.087 179.590 177.584 -0.135 0.000 1.156 280 A CA 0.848 52.842 52.037 -0.072 0.000 0.671 280 A CB -1.569 17.391 19.000 -0.066 0.000 0.794 280 A HN 0.235 nan 8.150 nan 0.000 0.459 281 I N -1.474 118.933 120.570 -0.271 0.000 2.264 281 I HA -0.268 3.845 4.170 -0.095 0.000 0.248 281 I C 1.994 177.849 176.117 -0.436 0.000 1.111 281 I CA 1.575 62.643 61.300 -0.386 0.000 1.382 281 I CB -0.148 37.535 38.000 -0.530 0.000 1.060 281 I HN 0.345 nan 8.210 nan 0.000 0.418 282 F N 1.210 121.047 119.950 -0.188 0.000 2.126 282 F HA -0.270 4.200 4.527 -0.096 0.000 0.299 282 F C 2.243 177.925 175.800 -0.196 0.000 1.096 282 F CA 2.020 59.885 58.000 -0.225 0.000 1.255 282 F CB -1.026 37.897 39.000 -0.129 0.000 0.997 282 F HN 0.219 nan 8.300 nan 0.000 0.479 283 D N -0.190 120.231 120.400 0.035 0.000 2.144 283 D HA -0.166 4.417 4.640 -0.095 0.000 0.200 283 D C 2.384 178.655 176.300 -0.049 0.000 0.978 283 D CA 1.074 55.078 54.000 0.006 0.000 0.833 283 D CB -0.073 40.732 40.800 0.009 0.000 0.961 283 D HN 0.124 nan 8.370 nan 0.000 0.470 284 R N 0.092 120.534 120.500 -0.097 0.000 2.062 284 R HA -0.066 4.217 4.340 -0.095 0.000 0.231 284 R C 2.520 178.738 176.300 -0.137 0.000 1.136 284 R CA 1.259 57.295 56.100 -0.107 0.000 0.948 284 R CB -0.581 29.646 30.300 -0.121 0.000 0.845 284 R HN 0.305 nan 8.270 nan 0.000 0.430 285 I N 0.670 121.094 120.570 -0.243 0.000 2.361 285 I HA -0.246 3.867 4.170 -0.095 0.000 0.251 285 I C 1.991 177.954 176.117 -0.256 0.000 1.133 285 I CA 1.157 62.269 61.300 -0.314 0.000 1.413 285 I CB 0.035 37.692 38.000 -0.571 0.000 1.073 285 I HN 0.328 nan 8.210 nan 0.000 0.424 286 I N 0.783 121.214 120.570 -0.232 0.000 2.127 286 I HA -0.349 3.764 4.170 -0.095 0.000 0.241 286 I C 2.420 178.583 176.117 0.078 0.000 1.075 286 I CA 1.598 62.921 61.300 0.038 0.000 1.334 286 I CB -0.344 37.716 38.000 0.100 0.000 1.040 286 I HN 0.146 nan 8.210 nan 0.000 0.405 287 K N 0.433 120.845 120.400 0.020 0.000 2.097 287 K HA -0.196 4.067 4.320 -0.095 0.000 0.206 287 K C 1.992 178.604 176.600 0.019 0.000 1.049 287 K CA 1.376 57.677 56.287 0.024 0.000 0.933 287 K CB -0.117 32.384 32.500 0.002 0.000 0.717 287 K HN 0.361 nan 8.250 nan 0.000 0.442 288 E N 0.615 120.814 120.200 -0.001 0.000 2.077 288 E HA -0.203 4.090 4.350 -0.095 0.000 0.193 288 E C 1.959 178.577 176.600 0.030 0.000 0.989 288 E CA 0.884 57.282 56.400 -0.004 0.000 0.800 288 E CB -0.051 29.636 29.700 -0.022 0.000 0.746 288 E HN 0.100 nan 8.360 nan 0.000 0.452 289 L N 1.689 122.974 121.223 0.104 0.000 2.046 289 L HA -0.172 4.111 4.340 -0.095 0.000 0.208 289 L C 1.840 178.786 176.870 0.127 0.000 1.077 289 L CA 1.809 56.754 54.840 0.174 0.000 0.747 289 L CB -0.248 42.029 42.059 0.363 0.000 0.896 289 L HN 0.041 nan 8.230 nan 0.000 0.432 290 E N -0.772 119.504 120.200 0.127 0.000 2.110 290 E HA -0.280 4.013 4.350 -0.095 0.000 0.193 290 E C 1.966 178.589 176.600 0.039 0.000 0.988 290 E CA 1.163 57.625 56.400 0.104 0.000 0.804 290 E CB -0.053 29.706 29.700 0.099 0.000 0.745 290 E HN 0.524 nan 8.360 nan 0.000 0.458 291 E N 1.416 121.619 120.200 0.006 0.000 2.072 291 E HA -0.143 4.150 4.350 -0.095 0.000 0.191 291 E C 1.850 178.396 176.600 -0.090 0.000 0.985 291 E CA 0.955 57.334 56.400 -0.036 0.000 0.801 291 E CB -0.217 29.459 29.700 -0.039 0.000 0.750 291 E HN 0.238 nan 8.360 nan 0.000 0.452 292 I N 0.013 120.508 120.570 -0.126 0.000 2.163 292 I HA -0.306 3.807 4.170 -0.095 0.000 0.243 292 I C 2.525 178.467 176.117 -0.292 0.000 1.085 292 I CA 1.390 62.529 61.300 -0.269 0.000 1.347 292 I CB -0.272 37.495 38.000 -0.388 0.000 1.044 292 I HN 0.226 nan 8.210 nan 0.000 0.408 293 M N 0.045 119.560 119.600 -0.142 0.000 2.117 293 M HA -0.200 4.223 4.480 -0.095 0.000 0.262 293 M C 2.017 178.272 176.300 -0.075 0.000 1.065 293 M CA 1.625 56.907 55.300 -0.030 0.000 1.114 293 M CB -0.533 32.180 32.600 0.188 0.000 1.361 293 M HN 0.251 nan 8.290 nan 0.000 0.408 294 N N 0.052 118.721 118.700 -0.051 0.000 2.120 294 N HA -0.154 4.529 4.740 -0.095 0.000 0.188 294 N C 1.721 177.163 175.510 -0.112 0.000 1.024 294 N CA 1.162 54.182 53.050 -0.051 0.000 0.852 294 N CB -0.365 38.106 38.487 -0.027 0.000 1.003 294 N HN 0.391 nan 8.380 nan 0.000 0.424 295 Q N 0.851 120.559 119.800 -0.154 0.000 2.170 295 Q HA -0.025 4.258 4.340 -0.095 0.000 0.203 295 Q C 1.366 177.222 176.000 -0.239 0.000 0.976 295 Q CA 1.070 56.770 55.803 -0.173 0.000 0.858 295 Q CB -0.103 28.528 28.738 -0.179 0.000 0.907 295 Q HN 0.433 nan 8.270 nan 0.000 0.433 296 K N -0.904 119.269 120.400 -0.378 0.000 2.426 296 K HA 0.120 4.383 4.320 -0.095 0.000 0.193 296 K C 0.730 176.981 176.600 -0.581 0.000 1.028 296 K CA 0.480 56.409 56.287 -0.596 0.000 1.047 296 K CB 0.468 32.332 32.500 -1.059 0.000 0.821 296 K HN 0.311 nan 8.250 nan 0.000 0.513 297 G N 1.241 109.855 108.800 -0.310 0.000 2.160 297 G HA2 -0.247 3.656 3.960 -0.095 0.000 0.244 297 G HA3 -0.247 3.656 3.960 -0.095 0.000 0.244 297 G C -0.578 174.360 174.900 0.062 0.000 1.022 297 G CA -0.158 44.876 45.100 -0.111 0.000 0.741 297 G HN 0.140 nan 8.290 nan 0.000 0.508 298 Y N -0.155 120.185 120.300 0.068 0.000 2.323 298 Y HA 0.549 5.042 4.550 -0.095 0.000 0.331 298 Y C 1.410 177.389 175.900 0.132 0.000 1.092 298 Y CA -1.097 57.085 58.100 0.137 0.000 1.150 298 Y CB 1.336 39.928 38.460 0.220 0.000 1.200 298 Y HN 0.237 nan 8.280 nan 0.000 0.472 299 Q N 1.102 121.081 119.800 0.298 0.000 2.280 299 Q HA 0.185 4.468 4.340 -0.095 0.000 0.228 299 Q C -0.360 175.747 176.000 0.178 0.000 0.857 299 Q CA 0.152 56.072 55.803 0.195 0.000 0.939 299 Q CB 0.799 29.619 28.738 0.136 0.000 1.114 299 Q HN 0.692 nan 8.270 nan 0.000 0.514 300 S N -1.668 114.149 115.700 0.196 0.000 2.541 300 S HA 0.390 4.803 4.470 -0.095 0.000 0.271 300 S C 0.457 175.119 174.600 0.105 0.000 1.133 300 S CA -0.730 57.546 58.200 0.126 0.000 0.876 300 S CB 0.710 63.943 63.200 0.055 0.000 1.105 300 S HN 0.140 nan 8.310 nan 0.000 0.470 301 I N 1.396 121.967 120.570 0.002 0.000 2.423 301 I HA -0.182 3.931 4.170 -0.095 0.000 0.254 301 I C 2.744 178.528 176.117 -0.555 0.000 1.151 301 I CA 1.562 62.662 61.300 -0.333 0.000 1.421 301 I CB -0.595 37.244 38.000 -0.268 0.000 1.079 301 I HN 0.896 nan 8.210 nan 0.000 0.431 302 A N 0.355 123.020 122.820 -0.257 0.000 2.070 302 A HA -0.222 4.041 4.320 -0.095 0.000 0.220 302 A C 1.817 179.289 177.584 -0.186 0.000 1.159 302 A CA 1.725 53.642 52.037 -0.200 0.000 0.656 302 A CB -0.471 18.465 19.000 -0.106 0.000 0.800 302 A HN 0.358 nan 8.150 nan 0.000 0.453 303 D N -0.928 119.368 120.400 -0.174 0.000 2.263 303 D HA -0.089 4.494 4.640 -0.095 0.000 0.208 303 D C 1.043 177.179 176.300 -0.274 0.000 0.971 303 D CA 1.593 55.476 54.000 -0.195 0.000 0.867 303 D CB -0.147 40.513 40.800 -0.232 0.000 0.929 303 D HN 0.772 nan 8.370 nan 0.000 0.492 304 F N -2.371 117.351 119.950 -0.380 0.000 2.925 304 F HA 0.210 4.680 4.527 -0.095 0.000 0.355 304 F C 0.432 176.103 175.800 -0.215 0.000 1.073 304 F CA -0.789 57.017 58.000 -0.322 0.000 1.127 304 F CB -0.773 38.008 39.000 -0.365 0.000 1.123 304 F HN -0.180 nan 8.300 nan 0.000 0.551 305 H N 2.539 121.170 119.070 -0.732 0.000 3.157 305 H HA 0.262 4.761 4.556 -0.096 0.000 0.299 305 H C 1.428 176.569 175.328 -0.312 0.000 0.961 305 H CA 1.675 57.387 56.048 -0.560 0.000 1.428 305 H CB 0.624 30.102 29.762 -0.472 0.000 1.459 305 H HN 0.747 nan 8.280 nan 0.000 0.566 306 G N 4.966 113.230 108.800 -0.893 0.000 2.175 306 G HA2 -0.325 3.578 3.960 -0.095 0.000 0.265 306 G HA3 -0.325 3.578 3.960 -0.095 0.000 0.265 306 G C 0.889 175.649 174.900 -0.233 0.000 0.979 306 G CA 0.641 45.311 45.100 -0.717 0.000 0.663 306 G HN 0.680 nan 8.290 nan 0.000 0.533 307 K N -0.303 119.997 120.400 -0.167 0.000 2.627 307 K HA 0.317 4.580 4.320 -0.095 0.000 0.212 307 K C 0.873 177.452 176.600 -0.033 0.000 1.041 307 K CA -0.545 55.713 56.287 -0.048 0.000 1.205 307 K CB 0.238 32.735 32.500 -0.004 0.000 0.936 307 K HN 0.368 nan 8.250 nan 0.000 0.489 308 L N 2.157 123.334 121.223 -0.076 0.000 2.559 308 L HA -0.049 4.234 4.340 -0.095 0.000 0.274 308 L C -0.422 176.441 176.870 -0.011 0.000 1.205 308 L CA 0.695 55.504 54.840 -0.052 0.000 0.907 308 L CB 0.118 42.128 42.059 -0.083 0.000 1.153 308 L HN 0.015 nan 8.230 nan 0.000 0.490 309 K N 3.914 124.319 120.400 0.008 0.000 2.172 309 K HA 0.413 4.676 4.320 -0.095 0.000 0.276 309 K C -0.014 176.593 176.600 0.011 0.000 1.013 309 K CA -0.526 55.771 56.287 0.017 0.000 0.913 309 K CB 1.014 33.532 32.500 0.031 0.000 1.055 309 K HN 0.674 nan 8.250 nan 0.000 0.461 310 S N 1.933 117.639 115.700 0.010 0.000 2.672 310 S HA 0.389 4.802 4.470 -0.095 0.000 0.276 310 S C 0.329 174.936 174.600 0.011 0.000 1.207 310 S CA -0.829 57.375 58.200 0.007 0.000 1.002 310 S CB 0.676 63.878 63.200 0.003 0.000 0.998 310 S HN 0.345 nan 8.310 nan 0.000 0.542 311 L N 0.000 121.229 121.223 0.010 0.000 2.949 311 L HA 0.000 4.283 4.340 -0.095 0.000 0.249 311 L CA 0.000 54.847 54.840 0.011 0.000 0.813 311 L CB 0.000 42.066 42.059 0.011 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502