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 1ee2_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEQKKP FSIEEVEVAP PKAHEVRIKM VAAGICRSDD DATA SEQUENCE HVVSGTLVAP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFIPQCGKC DATA SEQUENCE SVCKHPEGNL CLKNLSMPRG TMQDGTSRFT CRGKPIHHFL GTSTFSQYTV DATA SEQUENCE VDEISVAKID AASPLEKVCL VGCGFSTGYG SAVKVAKVTQ GSTCAVFGLG DATA SEQUENCE GVGLSVIMGC KAAGAARIIG VDINKDKFAK AKEVGATECV NPQDYKKPIQ DATA SEQUENCE EVLTEMSNGG VDFSFEVIGR LDTMVAALSC CQEAYGVSVI VGVPPDSQNL DATA SEQUENCE SMNPMLLLSG RTWKGAIFGG FKSKDSVPKL VADFMAKKFA LDPLITHVLP DATA SEQUENCE FEKINEGFDL LRSGKSIRTI LTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 T N 0.834 115.367 114.554 -0.036 0.000 3.081 2 T HA 0.522 4.868 4.350 -0.007 0.000 0.255 2 T C 0.711 175.373 174.700 -0.064 0.000 1.113 2 T CA 0.740 62.799 62.100 -0.068 0.000 1.082 2 T CB -0.454 68.341 68.868 -0.122 0.000 0.939 2 T HN 0.871 nan 8.240 nan 0.000 0.506 3 A N 0.942 123.738 122.820 -0.041 0.000 2.567 3 A HA 0.479 4.795 4.320 -0.007 0.000 0.240 3 A C 1.789 179.349 177.584 -0.039 0.000 1.053 3 A CA 0.346 52.361 52.037 -0.036 0.000 0.755 3 A CB -1.139 17.847 19.000 -0.024 0.000 0.978 3 A HN 1.460 nan 8.150 nan 0.000 0.507 4 G N 1.745 110.520 108.800 -0.042 0.000 2.184 4 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.264 4 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.264 4 G C 0.217 175.092 174.900 -0.042 0.000 0.975 4 G CA 1.014 46.091 45.100 -0.039 0.000 0.642 4 G HN 0.928 nan 8.290 nan 0.000 0.536 5 K N -0.191 120.178 120.400 -0.052 0.000 2.281 5 K HA 0.679 4.995 4.320 -0.007 0.000 0.242 5 K C 0.161 176.721 176.600 -0.067 0.000 0.971 5 K CA -1.048 55.207 56.287 -0.053 0.000 0.834 5 K CB 2.721 35.190 32.500 -0.053 0.000 1.181 5 K HN 0.008 nan 8.250 nan 0.000 0.435 6 V N 2.856 122.737 119.914 -0.054 0.000 2.637 6 V HA 0.096 4.212 4.120 -0.007 0.000 0.296 6 V C 0.269 176.317 176.094 -0.077 0.000 1.046 6 V CA 0.053 62.319 62.300 -0.055 0.000 1.066 6 V CB 0.209 32.016 31.823 -0.028 0.000 0.968 6 V HN 0.547 nan 8.190 nan 0.000 0.483 7 I N 5.126 125.630 120.570 -0.110 0.000 2.412 7 I HA 0.394 4.560 4.170 -0.007 0.000 0.296 7 I C 0.189 176.264 176.117 -0.071 0.000 0.987 7 I CA -0.553 60.651 61.300 -0.160 0.000 1.180 7 I CB 1.472 39.243 38.000 -0.381 0.000 1.340 7 I HN 0.523 nan 8.210 nan 0.000 0.455 8 K N 5.834 126.214 120.400 -0.033 0.000 2.213 8 K HA 0.593 4.909 4.320 -0.007 0.000 0.270 8 K C -0.890 175.747 176.600 0.062 0.000 1.002 8 K CA -0.464 55.842 56.287 0.032 0.000 0.868 8 K CB 1.435 33.956 32.500 0.036 0.000 1.093 8 K HN 0.783 nan 8.250 nan 0.000 0.454 9 C N -0.078 119.294 119.300 0.119 0.000 3.336 9 C HA 0.524 4.980 4.460 -0.007 0.000 0.339 9 C C -1.069 174.039 174.990 0.197 0.000 1.468 9 C CA -1.290 57.837 59.018 0.183 0.000 1.287 9 C CB 1.031 28.946 27.740 0.292 0.000 1.682 9 C HN 0.846 nan 8.230 nan 0.000 0.451 10 K N 0.981 121.524 120.400 0.239 0.000 2.205 10 K HA 0.716 5.032 4.320 -0.007 0.000 0.279 10 K C -0.264 176.554 176.600 0.364 0.000 1.027 10 K CA 0.243 56.697 56.287 0.279 0.000 0.932 10 K CB 1.169 33.859 32.500 0.316 0.000 1.032 10 K HN 1.190 nan 8.250 nan 0.000 0.466 11 A N 2.101 125.117 122.820 0.327 0.000 2.593 11 A HA 0.738 5.054 4.320 -0.007 0.000 0.290 11 A C -1.677 176.073 177.584 0.278 0.000 1.126 11 A CA -0.808 51.449 52.037 0.366 0.000 0.695 11 A CB 1.632 20.700 19.000 0.114 0.000 1.290 11 A HN 0.698 nan 8.150 nan 0.000 0.414 12 A N 0.633 123.625 122.820 0.287 0.000 2.273 12 A HA 0.600 4.916 4.320 -0.007 0.000 0.320 12 A C -0.660 176.980 177.584 0.093 0.000 1.358 12 A CA -0.342 51.734 52.037 0.065 0.000 0.910 12 A CB -0.047 18.831 19.000 -0.203 0.000 1.159 12 A HN 1.158 nan 8.150 nan 0.000 0.526 13 V N 3.615 123.551 119.914 0.037 0.000 2.394 13 V HA 0.309 4.425 4.120 -0.007 0.000 0.282 13 V C -0.229 175.774 176.094 -0.153 0.000 1.031 13 V CA -0.469 61.724 62.300 -0.178 0.000 0.881 13 V CB 1.304 32.850 31.823 -0.463 0.000 0.982 13 V HN 0.770 nan 8.190 nan 0.000 0.451 14 L N 4.909 126.028 121.223 -0.173 0.000 2.264 14 L HA 0.433 4.769 4.340 -0.007 0.000 0.287 14 L C -0.052 176.685 176.870 -0.221 0.000 1.039 14 L CA 0.337 55.062 54.840 -0.192 0.000 0.829 14 L CB 0.772 42.693 42.059 -0.231 0.000 1.211 14 L HN 0.732 nan 8.230 nan 0.000 0.427 15 W N 2.517 123.774 121.300 -0.072 0.000 2.812 15 W HA 0.267 4.923 4.660 -0.007 0.000 0.263 15 W C 0.660 177.146 176.519 -0.054 0.000 1.284 15 W CA -0.182 57.139 57.345 -0.039 0.000 1.430 15 W CB 0.490 29.930 29.460 -0.033 0.000 1.088 15 W HN 0.496 nan 8.180 nan 0.000 0.623 16 E N -0.030 120.237 120.200 0.112 0.000 2.372 16 E HA 0.153 4.499 4.350 -0.007 0.000 0.279 16 E C -0.752 175.814 176.600 -0.056 0.000 0.946 16 E CA -0.622 55.798 56.400 0.032 0.000 0.769 16 E CB 1.176 30.899 29.700 0.038 0.000 1.230 16 E HN -0.146 nan 8.360 nan 0.000 0.442 17 Q N 2.154 121.920 119.800 -0.057 0.000 2.428 17 Q HA 0.043 4.379 4.340 -0.007 0.000 0.276 17 Q C -0.405 175.540 176.000 -0.092 0.000 1.059 17 Q CA 0.803 56.555 55.803 -0.085 0.000 0.923 17 Q CB 0.418 29.125 28.738 -0.051 0.000 1.283 17 Q HN 0.524 nan 8.270 nan 0.000 0.447 18 K N -0.484 119.848 120.400 -0.114 0.000 3.130 18 K HA -0.193 4.123 4.320 -0.007 0.000 0.282 18 K C -0.679 175.854 176.600 -0.112 0.000 1.145 18 K CA 0.876 57.104 56.287 -0.099 0.000 0.831 18 K CB -0.768 31.699 32.500 -0.054 0.000 1.226 18 K HN 0.362 nan 8.250 nan 0.000 0.478 19 K N -0.075 120.230 120.400 -0.160 0.000 2.340 19 K HA 0.461 4.777 4.320 -0.007 0.000 0.244 19 K C -2.660 173.794 176.600 -0.243 0.000 0.973 19 K CA -2.306 53.893 56.287 -0.148 0.000 0.828 19 K CB 1.224 33.665 32.500 -0.098 0.000 1.226 19 K HN -0.266 nan 8.250 nan 0.000 0.437 20 P HA 0.105 nan 4.420 nan 0.000 0.269 20 P C -0.442 176.721 177.300 -0.229 0.000 1.209 20 P CA -0.023 62.960 63.100 -0.196 0.000 0.776 20 P CB 0.180 31.834 31.700 -0.075 0.000 0.876 21 F N 0.179 120.015 119.950 -0.190 0.000 2.506 21 F HA 0.117 4.640 4.527 -0.007 0.000 0.351 21 F C 1.544 177.290 175.800 -0.089 0.000 1.136 21 F CA 0.557 58.454 58.000 -0.171 0.000 1.298 21 F CB 0.265 39.096 39.000 -0.282 0.000 1.145 21 F HN 0.123 nan 8.300 nan 0.000 0.593 22 S N 3.640 119.452 115.700 0.186 0.000 2.422 22 S HA 0.523 4.989 4.470 -0.007 0.000 0.298 22 S C -0.561 174.109 174.600 0.116 0.000 1.118 22 S CA -0.740 57.565 58.200 0.176 0.000 1.083 22 S CB -0.361 63.058 63.200 0.364 0.000 0.971 22 S HN 0.377 nan 8.310 nan 0.000 0.478 23 I N 6.120 126.707 120.570 0.029 0.000 2.322 23 I HA 0.382 4.548 4.170 -0.007 0.000 0.292 23 I C 0.442 176.587 176.117 0.048 0.000 1.060 23 I CA 0.302 61.585 61.300 -0.028 0.000 1.309 23 I CB 0.304 38.202 38.000 -0.169 0.000 1.415 23 I HN 0.718 nan 8.210 nan 0.000 0.492 24 E N 3.621 123.881 120.200 0.099 0.000 2.447 24 E HA 0.412 4.758 4.350 -0.007 0.000 0.279 24 E C -1.224 175.458 176.600 0.136 0.000 1.053 24 E CA -1.112 55.360 56.400 0.119 0.000 0.840 24 E CB 0.991 30.784 29.700 0.155 0.000 1.409 24 E HN 0.402 nan 8.360 nan 0.000 0.461 25 E N 0.967 121.243 120.200 0.127 0.000 2.338 25 E HA 0.325 4.671 4.350 -0.007 0.000 0.272 25 E C -0.440 176.239 176.600 0.131 0.000 1.029 25 E CA -0.622 55.854 56.400 0.127 0.000 0.872 25 E CB 1.216 30.979 29.700 0.104 0.000 1.015 25 E HN 0.446 nan 8.360 nan 0.000 0.417 26 V N 0.609 120.603 119.914 0.133 0.000 3.074 26 V HA 0.582 4.698 4.120 -0.007 0.000 0.314 26 V C -0.868 175.310 176.094 0.139 0.000 1.117 26 V CA -0.947 61.435 62.300 0.136 0.000 1.014 26 V CB 1.893 33.792 31.823 0.127 0.000 1.057 26 V HN 0.721 nan 8.190 nan 0.000 0.438 27 E N 0.933 121.219 120.200 0.143 0.000 2.158 27 E HA 0.652 4.998 4.350 -0.007 0.000 0.271 27 E C -1.444 175.235 176.600 0.132 0.000 0.911 27 E CA -0.744 55.719 56.400 0.105 0.000 0.767 27 E CB 2.348 32.092 29.700 0.072 0.000 1.120 27 E HN 0.605 nan 8.360 nan 0.000 0.405 28 V N 2.562 122.524 119.914 0.080 0.000 2.357 28 V HA 0.435 4.551 4.120 -0.007 0.000 0.284 28 V C 0.289 176.348 176.094 -0.059 0.000 1.018 28 V CA -0.783 61.528 62.300 0.018 0.000 0.841 28 V CB 1.184 33.045 31.823 0.064 0.000 0.991 28 V HN 0.812 nan 8.190 nan 0.000 0.437 29 A N 8.341 131.105 122.820 -0.092 0.000 2.366 29 A HA 0.676 4.992 4.320 -0.007 0.000 0.249 29 A C -2.127 175.407 177.584 -0.083 0.000 1.084 29 A CA -1.075 50.917 52.037 -0.076 0.000 0.794 29 A CB -0.075 18.882 19.000 -0.072 0.000 1.034 29 A HN 0.641 nan 8.150 nan 0.000 0.491 30 P HA 0.251 nan 4.420 nan 0.000 0.274 30 P C -2.712 174.552 177.300 -0.060 0.000 1.237 30 P CA -1.349 61.713 63.100 -0.063 0.000 0.793 30 P CB -0.291 31.376 31.700 -0.054 0.000 0.977 31 P HA 0.173 nan 4.420 nan 0.000 0.271 31 P C -0.142 177.128 177.300 -0.050 0.000 1.216 31 P CA 0.178 63.248 63.100 -0.049 0.000 0.776 31 P CB 0.933 32.610 31.700 -0.039 0.000 0.881 32 K N 1.343 121.714 120.400 -0.048 0.000 2.488 32 K HA 0.550 4.866 4.320 -0.007 0.000 0.255 32 K C 0.470 177.037 176.600 -0.056 0.000 1.036 32 K CA -0.819 55.440 56.287 -0.046 0.000 0.990 32 K CB 0.290 32.768 32.500 -0.036 0.000 1.304 32 K HN 0.484 nan 8.250 nan 0.000 0.505 33 A N 0.730 123.513 122.820 -0.063 0.000 2.540 33 A HA 0.050 4.366 4.320 -0.007 0.000 0.239 33 A C -0.531 177.017 177.584 -0.060 0.000 1.061 33 A CA 0.387 52.343 52.037 -0.136 0.000 0.758 33 A CB -0.767 18.169 19.000 -0.107 0.000 0.991 33 A HN 0.912 nan 8.150 nan 0.000 0.502 34 H N -0.676 118.380 119.070 -0.024 0.000 2.862 34 H HA -0.145 4.407 4.556 -0.007 0.000 0.290 34 H C -0.148 175.162 175.328 -0.029 0.000 1.211 34 H CA 1.466 57.500 56.048 -0.024 0.000 1.140 34 H CB -1.566 28.181 29.762 -0.024 0.000 1.341 34 H HN 0.852 nan 8.280 nan 0.000 0.392 35 E N -0.264 119.946 120.200 0.018 0.000 2.336 35 E HA 0.691 5.037 4.350 -0.007 0.000 0.267 35 E C -0.617 175.978 176.600 -0.008 0.000 0.906 35 E CA -1.158 55.244 56.400 0.003 0.000 0.781 35 E CB 3.148 32.836 29.700 -0.019 0.000 1.261 35 E HN -0.008 nan 8.360 nan 0.000 0.436 36 V N 1.610 121.522 119.914 -0.003 0.000 2.577 36 V HA 0.387 4.503 4.120 -0.007 0.000 0.303 36 V C -0.558 175.539 176.094 0.005 0.000 1.042 36 V CA -0.775 61.524 62.300 -0.001 0.000 0.872 36 V CB 1.740 33.566 31.823 0.004 0.000 0.998 36 V HN 0.538 nan 8.190 nan 0.000 0.423 37 R N 4.529 125.036 120.500 0.012 0.000 2.265 37 R HA 0.735 5.071 4.340 -0.007 0.000 0.319 37 R C -1.210 175.131 176.300 0.067 0.000 1.006 37 R CA -0.378 55.747 56.100 0.041 0.000 0.880 37 R CB 0.904 31.224 30.300 0.033 0.000 1.077 37 R HN 0.722 nan 8.270 nan 0.000 0.454 38 I N 3.771 124.380 120.570 0.066 0.000 2.433 38 I HA 0.276 4.442 4.170 -0.007 0.000 0.292 38 I C -0.252 175.801 176.117 -0.106 0.000 1.001 38 I CA -0.889 60.407 61.300 -0.006 0.000 1.119 38 I CB 2.042 40.013 38.000 -0.048 0.000 1.289 38 I HN 0.465 nan 8.210 nan 0.000 0.438 39 K N 6.911 127.172 120.400 -0.232 0.000 2.285 39 K HA 0.353 4.669 4.320 -0.007 0.000 0.286 39 K C -0.521 175.762 176.600 -0.528 0.000 1.072 39 K CA -0.678 55.211 56.287 -0.663 0.000 0.913 39 K CB 0.621 32.816 32.500 -0.508 0.000 1.067 39 K HN 0.446 nan 8.250 nan 0.000 0.479 40 M N 3.791 122.947 119.600 -0.741 0.000 2.243 40 M HA 0.044 4.520 4.480 -0.007 0.000 0.341 40 M C 0.819 176.761 176.300 -0.597 0.000 1.130 40 M CA -0.004 54.833 55.300 -0.772 0.000 1.162 40 M CB 1.174 32.942 32.600 -1.386 0.000 1.497 40 M HN 0.452 nan 8.290 nan 0.000 0.456 41 V N 0.897 120.664 119.914 -0.245 0.000 3.013 41 V HA 0.453 4.569 4.120 -0.007 0.000 0.238 41 V C 0.402 176.639 176.094 0.240 0.000 1.161 41 V CA 0.790 63.094 62.300 0.005 0.000 1.170 41 V CB 0.770 32.579 31.823 -0.024 0.000 0.917 41 V HN 0.917 nan 8.190 nan 0.000 0.478 42 A N -0.388 122.563 122.820 0.218 0.000 2.574 42 A HA 0.908 5.224 4.320 -0.007 0.000 0.297 42 A C -1.067 176.678 177.584 0.268 0.000 1.062 42 A CA 0.135 52.327 52.037 0.258 0.000 0.686 42 A CB 1.701 20.765 19.000 0.107 0.000 1.285 42 A HN 0.667 nan 8.150 nan 0.000 0.403 43 A N 0.603 123.592 122.820 0.282 0.000 2.449 43 A HA 0.878 5.194 4.320 -0.007 0.000 0.302 43 A C 0.132 177.818 177.584 0.170 0.000 1.048 43 A CA -0.018 52.178 52.037 0.265 0.000 0.708 43 A CB 1.479 20.770 19.000 0.485 0.000 1.274 43 A HN 2.107 nan 8.150 nan 0.000 0.410 44 G N 0.141 109.009 108.800 0.112 0.000 2.437 44 G HA2 0.568 4.524 3.960 -0.007 0.000 0.319 44 G HA3 0.568 4.524 3.960 -0.007 0.000 0.319 44 G C -0.586 174.362 174.900 0.079 0.000 1.158 44 G CA -0.627 44.506 45.100 0.055 0.000 0.899 44 G HN 0.675 nan 8.290 nan 0.000 0.502 45 I N 0.837 121.389 120.570 -0.030 0.000 2.307 45 I HA 0.209 4.375 4.170 -0.007 0.000 0.289 45 I C 0.174 176.209 176.117 -0.138 0.000 1.021 45 I CA -0.437 60.775 61.300 -0.147 0.000 1.224 45 I CB 1.124 38.825 38.000 -0.498 0.000 1.376 45 I HN 0.353 nan 8.210 nan 0.000 0.470 46 C N 6.396 125.668 119.300 -0.047 0.000 2.370 46 C HA 0.367 4.823 4.460 -0.007 0.000 0.354 46 C C 1.952 176.951 174.990 0.014 0.000 1.218 46 C CA -0.626 58.396 59.018 0.006 0.000 2.154 46 C CB 1.236 29.008 27.740 0.054 0.000 2.391 46 C HN 0.960 nan 8.230 nan 0.000 0.540 47 R N 2.402 122.878 120.500 -0.039 0.000 2.159 47 R HA -0.059 4.277 4.340 -0.007 0.000 0.237 47 R C 2.004 178.113 176.300 -0.319 0.000 1.131 47 R CA 2.346 58.349 56.100 -0.162 0.000 0.982 47 R CB -0.498 29.705 30.300 -0.162 0.000 0.868 47 R HN 0.820 nan 8.270 nan 0.000 0.453 48 S N 0.607 116.252 115.700 -0.091 0.000 2.423 48 S HA -0.069 4.397 4.470 -0.007 0.000 0.231 48 S C 1.039 175.744 174.600 0.175 0.000 1.014 48 S CA 1.140 59.347 58.200 0.010 0.000 0.965 48 S CB -0.170 63.069 63.200 0.065 0.000 0.785 48 S HN 0.442 nan 8.310 nan 0.000 0.495 49 D N 1.408 122.005 120.400 0.328 0.000 2.117 49 D HA -0.125 4.511 4.640 -0.007 0.000 0.198 49 D C 1.608 178.164 176.300 0.427 0.000 0.982 49 D CA 1.152 55.402 54.000 0.416 0.000 0.828 49 D CB -0.376 40.859 40.800 0.724 0.000 0.967 49 D HN 0.385 nan 8.370 nan 0.000 0.464 50 D N -0.034 120.642 120.400 0.460 0.000 2.144 50 D HA -0.177 4.459 4.640 -0.007 0.000 0.199 50 D C 1.850 178.273 176.300 0.206 0.000 0.984 50 D CA 0.980 55.212 54.000 0.387 0.000 0.834 50 D CB 0.073 41.054 40.800 0.303 0.000 0.955 50 D HN 0.120 nan 8.370 nan 0.000 0.465 51 H N -0.559 118.604 119.070 0.154 0.000 2.422 51 H HA -0.065 4.487 4.556 -0.007 0.000 0.298 51 H C 2.238 177.587 175.328 0.036 0.000 1.098 51 H CA 0.981 57.081 56.048 0.086 0.000 1.315 51 H CB -0.465 29.348 29.762 0.085 0.000 1.382 51 H HN 0.154 nan 8.280 nan 0.000 0.523 52 V N 0.118 120.103 119.914 0.119 0.000 2.453 52 V HA -0.159 3.957 4.120 -0.007 0.000 0.247 52 V C 2.633 178.691 176.094 -0.060 0.000 1.048 52 V CA 1.141 63.425 62.300 -0.027 0.000 1.049 52 V CB -0.488 31.203 31.823 -0.220 0.000 0.672 52 V HN 0.202 nan 8.190 nan 0.000 0.457 53 V N 0.888 120.757 119.914 -0.075 0.000 2.427 53 V HA -0.162 3.954 4.120 -0.007 0.000 0.248 53 V C 2.526 178.576 176.094 -0.073 0.000 1.051 53 V CA 2.086 64.286 62.300 -0.166 0.000 1.048 53 V CB -0.618 31.047 31.823 -0.264 0.000 0.666 53 V HN 0.741 nan 8.190 nan 0.000 0.456 54 S N -0.311 115.398 115.700 0.015 0.000 2.527 54 S HA 0.253 4.719 4.470 -0.007 0.000 0.222 54 S C 1.698 176.310 174.600 0.019 0.000 0.985 54 S CA 0.872 59.090 58.200 0.029 0.000 0.921 54 S CB 0.593 63.847 63.200 0.091 0.000 0.772 54 S HN 1.125 nan 8.310 nan 0.000 0.529 55 G N 0.214 109.023 108.800 0.016 0.000 2.176 55 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.232 55 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.232 55 G C 0.821 175.720 174.900 -0.001 0.000 0.986 55 G CA 0.488 45.590 45.100 0.002 0.000 0.643 55 G HN 0.463 nan 8.290 nan 0.000 0.522 56 T N 0.372 114.928 114.554 0.005 0.000 2.720 56 T HA 0.089 4.435 4.350 -0.007 0.000 0.268 56 T C 1.189 175.843 174.700 -0.075 0.000 1.037 56 T CA 1.273 63.321 62.100 -0.086 0.000 1.144 56 T CB -0.027 68.695 68.868 -0.242 0.000 0.864 56 T HN 0.356 nan 8.240 nan 0.000 0.444 57 L N 1.310 122.540 121.223 0.012 0.000 2.317 57 L HA 0.486 4.822 4.340 -0.007 0.000 0.281 57 L C -0.841 176.050 176.870 0.036 0.000 1.024 57 L CA -0.865 54.001 54.840 0.043 0.000 0.810 57 L CB 2.121 44.260 42.059 0.133 0.000 1.240 57 L HN -0.113 nan 8.230 nan 0.000 0.427 58 V N 2.912 122.842 119.914 0.027 0.000 2.333 58 V HA 0.659 4.775 4.120 -0.007 0.000 0.274 58 V C 0.154 176.263 176.094 0.025 0.000 1.028 58 V CA -0.357 61.950 62.300 0.012 0.000 0.851 58 V CB 1.185 33.008 31.823 -0.001 0.000 1.000 58 V HN 0.833 nan 8.190 nan 0.000 0.456 59 A N 6.988 129.817 122.820 0.014 0.000 2.386 59 A HA 0.941 5.257 4.320 -0.007 0.000 0.311 59 A C -2.885 174.657 177.584 -0.070 0.000 1.068 59 A CA -1.895 50.154 52.037 0.019 0.000 0.743 59 A CB 1.517 20.566 19.000 0.082 0.000 1.258 59 A HN 0.628 nan 8.150 nan 0.000 0.429 60 P HA 0.315 nan 4.420 nan 0.000 0.264 60 P C -0.905 176.229 177.300 -0.277 0.000 1.193 60 P CA 0.396 63.275 63.100 -0.368 0.000 0.763 60 P CB 0.306 31.500 31.700 -0.843 0.000 0.810 61 L N 5.182 126.379 121.223 -0.043 0.000 2.330 61 L HA 0.568 4.904 4.340 -0.007 0.000 0.271 61 L C -1.935 175.085 176.870 0.249 0.000 1.013 61 L CA -2.366 52.532 54.840 0.097 0.000 0.816 61 L CB 1.594 43.680 42.059 0.045 0.000 1.287 61 L HN 0.245 nan 8.230 nan 0.000 0.435 62 P HA 0.256 nan 4.420 nan 0.000 0.274 62 P C -1.041 176.251 177.300 -0.014 0.000 1.231 62 P CA -0.232 62.833 63.100 -0.057 0.000 0.790 62 P CB 2.275 33.717 31.700 -0.429 0.000 0.951 63 V N 2.365 122.201 119.914 -0.130 0.000 3.147 63 V HA 0.453 4.569 4.120 -0.007 0.000 0.306 63 V C -0.996 175.011 176.094 -0.146 0.000 1.209 63 V CA -1.100 61.163 62.300 -0.062 0.000 1.023 63 V CB 2.285 34.110 31.823 0.003 0.000 1.059 63 V HN 0.342 nan 8.190 nan 0.000 0.435 64 I N 5.105 125.574 120.570 -0.169 0.000 2.307 64 I HA 0.642 4.808 4.170 -0.007 0.000 0.289 64 I C 0.684 176.780 176.117 -0.035 0.000 1.021 64 I CA -0.008 61.173 61.300 -0.198 0.000 1.224 64 I CB 1.351 39.011 38.000 -0.566 0.000 1.376 64 I HN 0.818 nan 8.210 nan 0.000 0.470 65 A N 4.818 127.661 122.820 0.037 0.000 2.388 65 A HA 0.913 5.229 4.320 -0.007 0.000 0.280 65 A C 0.479 177.858 177.584 -0.342 0.000 1.377 65 A CA 0.017 51.994 52.037 -0.100 0.000 0.863 65 A CB 0.163 19.071 19.000 -0.154 0.000 1.416 65 A HN 0.999 nan 8.150 nan 0.000 0.517 66 G N -1.668 106.747 108.800 -0.642 0.000 3.225 66 G HA2 0.280 4.236 3.960 -0.007 0.000 0.686 66 G HA3 0.280 4.236 3.960 -0.007 0.000 0.686 66 G C -0.327 174.464 174.900 -0.181 0.000 1.105 66 G CA 0.340 44.663 45.100 -1.295 0.000 0.831 66 G HN 2.221 nan 8.290 nan 0.000 0.578 67 H N 0.127 119.081 119.070 -0.193 0.000 3.726 67 H HA 0.286 4.838 4.556 -0.007 0.000 0.262 67 H C 0.128 175.481 175.328 0.043 0.000 1.181 67 H CA 0.499 56.530 56.048 -0.029 0.000 1.143 67 H CB 0.746 30.466 29.762 -0.069 0.000 1.627 67 H HN 0.612 nan 8.280 nan 0.000 0.750 68 E N 1.593 121.558 120.200 -0.391 0.000 2.101 68 E HA 0.636 4.982 4.350 -0.007 0.000 0.260 68 E C -1.119 175.458 176.600 -0.039 0.000 0.897 68 E CA -0.534 55.769 56.400 -0.162 0.000 0.744 68 E CB 0.880 30.427 29.700 -0.255 0.000 1.140 68 E HN 0.506 nan 8.360 nan 0.000 0.419 69 A N 2.712 125.540 122.820 0.014 0.000 2.536 69 A HA 0.889 5.205 4.320 -0.007 0.000 0.293 69 A C -1.684 175.908 177.584 0.013 0.000 1.119 69 A CA -0.194 51.862 52.037 0.031 0.000 0.654 69 A CB 1.365 20.383 19.000 0.029 0.000 1.291 69 A HN 0.638 nan 8.150 nan 0.000 0.439 70 A N -1.058 121.763 122.820 0.000 0.000 2.549 70 A HA 0.971 5.287 4.320 -0.007 0.000 0.297 70 A C -0.103 177.443 177.584 -0.062 0.000 1.061 70 A CA 0.158 52.181 52.037 -0.023 0.000 0.690 70 A CB 1.340 20.331 19.000 -0.015 0.000 1.287 70 A HN 2.594 nan 8.150 nan 0.000 0.402 71 G N -0.468 108.286 108.800 -0.077 0.000 2.706 71 G HA2 0.611 4.567 3.960 -0.007 0.000 0.307 71 G HA3 0.611 4.567 3.960 -0.007 0.000 0.307 71 G C -1.696 173.154 174.900 -0.082 0.000 1.307 71 G CA -0.516 44.512 45.100 -0.120 0.000 0.790 71 G HN 0.796 nan 8.290 nan 0.000 0.503 72 I N 0.635 121.147 120.570 -0.098 0.000 2.465 72 I HA 0.335 4.501 4.170 -0.007 0.000 0.291 72 I C -0.025 176.066 176.117 -0.043 0.000 1.014 72 I CA -1.016 60.250 61.300 -0.057 0.000 1.093 72 I CB 2.292 40.262 38.000 -0.049 0.000 1.267 72 I HN 0.155 nan 8.210 nan 0.000 0.431 73 V N 5.973 125.875 119.914 -0.019 0.000 2.540 73 V HA -0.044 4.072 4.120 -0.007 0.000 0.297 73 V C 1.302 177.409 176.094 0.021 0.000 1.024 73 V CA 0.418 62.718 62.300 -0.000 0.000 1.105 73 V CB 0.741 32.564 31.823 0.000 0.000 0.938 73 V HN 0.871 nan 8.190 nan 0.000 0.482 74 E N 3.217 123.449 120.200 0.054 0.000 2.166 74 E HA 0.032 4.378 4.350 -0.007 0.000 0.192 74 E C 0.636 177.262 176.600 0.044 0.000 0.967 74 E CA 1.020 57.471 56.400 0.086 0.000 0.840 74 E CB 0.832 30.655 29.700 0.206 0.000 0.795 74 E HN 0.855 nan 8.360 nan 0.000 0.470 75 S N -0.164 115.553 115.700 0.028 0.000 2.587 75 S HA 0.555 5.021 4.470 -0.007 0.000 0.269 75 S C -0.503 174.094 174.600 -0.005 0.000 1.154 75 S CA -0.926 57.276 58.200 0.004 0.000 0.824 75 S CB 1.039 64.233 63.200 -0.009 0.000 1.118 75 S HN 0.248 nan 8.310 nan 0.000 0.462 76 I N -0.925 119.635 120.570 -0.017 0.000 2.785 76 I HA 0.941 5.107 4.170 -0.007 0.000 0.302 76 I C 0.291 176.382 176.117 -0.043 0.000 1.069 76 I CA -1.099 60.185 61.300 -0.026 0.000 1.045 76 I CB 1.683 39.669 38.000 -0.023 0.000 1.236 76 I HN 0.871 nan 8.210 nan 0.000 0.429 77 G N 2.120 110.885 108.800 -0.058 0.000 2.522 77 G HA2 0.366 4.322 3.960 -0.007 0.000 0.304 77 G HA3 0.366 4.322 3.960 -0.007 0.000 0.304 77 G C -0.713 174.111 174.900 -0.126 0.000 1.210 77 G CA -0.523 44.528 45.100 -0.083 0.000 0.960 77 G HN 0.798 nan 8.290 nan 0.000 0.497 78 E N -0.894 119.218 120.200 -0.145 0.000 2.529 78 E HA 0.353 4.699 4.350 -0.007 0.000 0.259 78 E C 1.343 177.732 176.600 -0.353 0.000 0.966 78 E CA 1.887 58.178 56.400 -0.183 0.000 0.937 78 E CB 0.310 29.920 29.700 -0.151 0.000 0.923 78 E HN 1.134 nan 8.360 nan 0.000 0.468 79 G N 2.307 110.939 108.800 -0.280 0.000 2.199 79 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.254 79 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.254 79 G C 0.139 174.932 174.900 -0.178 0.000 0.982 79 G CA 0.073 44.964 45.100 -0.349 0.000 0.632 79 G HN 0.529 nan 8.290 nan 0.000 0.529 80 V N 1.976 121.811 119.914 -0.132 0.000 2.572 80 V HA 0.485 4.601 4.120 -0.007 0.000 0.291 80 V C 1.570 177.671 176.094 0.011 0.000 1.039 80 V CA 1.393 63.690 62.300 -0.005 0.000 1.055 80 V CB 1.280 33.092 31.823 -0.019 0.000 0.969 80 V HN 0.782 nan 8.190 nan 0.000 0.482 81 T N -1.416 113.161 114.554 0.038 0.000 2.986 81 T HA -0.028 4.318 4.350 -0.007 0.000 0.264 81 T C 1.335 176.047 174.700 0.020 0.000 0.964 81 T CA 0.514 62.628 62.100 0.025 0.000 0.895 81 T CB 0.178 69.066 68.868 0.033 0.000 1.163 81 T HN 0.690 nan 8.240 nan 0.000 0.517 82 T N 0.851 115.419 114.554 0.023 0.000 3.065 82 T HA 0.420 4.766 4.350 -0.007 0.000 0.252 82 T C 0.610 175.316 174.700 0.010 0.000 1.099 82 T CA 0.402 62.511 62.100 0.016 0.000 1.063 82 T CB -0.335 68.543 68.868 0.016 0.000 0.948 82 T HN 0.643 nan 8.240 nan 0.000 0.506 83 V N -2.329 117.591 119.914 0.009 0.000 3.114 83 V HA 0.865 4.981 4.120 -0.007 0.000 0.308 83 V C -1.379 174.716 176.094 0.002 0.000 1.168 83 V CA -1.488 60.814 62.300 0.004 0.000 1.015 83 V CB 2.458 34.282 31.823 0.002 0.000 1.050 83 V HN 0.065 nan 8.190 nan 0.000 0.433 84 R N 1.014 121.514 120.500 -0.000 0.000 2.808 84 R HA 0.616 4.952 4.340 -0.007 0.000 0.272 84 R C -3.086 173.213 176.300 -0.001 0.000 0.995 84 R CA -2.288 53.811 56.100 -0.002 0.000 0.917 84 R CB 2.197 32.496 30.300 -0.001 0.000 1.217 84 R HN 0.556 nan 8.270 nan 0.000 0.471 85 P HA 0.003 nan 4.420 nan 0.000 0.262 85 P C 0.657 177.959 177.300 0.003 0.000 1.182 85 P CA 1.312 64.414 63.100 0.003 0.000 0.761 85 P CB 0.382 32.084 31.700 0.004 0.000 0.795 86 G N 2.008 110.810 108.800 0.004 0.000 2.234 86 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.235 86 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.235 86 G C -0.023 174.875 174.900 -0.003 0.000 0.997 86 G CA -0.314 44.787 45.100 0.001 0.000 0.623 86 G HN 0.499 nan 8.290 nan 0.000 0.514 87 D N 1.456 121.854 120.400 -0.003 0.000 2.345 87 D HA 0.436 5.072 4.640 -0.007 0.000 0.247 87 D C 0.710 177.005 176.300 -0.010 0.000 1.108 87 D CA 0.163 54.160 54.000 -0.005 0.000 0.894 87 D CB 0.815 41.613 40.800 -0.003 0.000 1.203 87 D HN 0.330 nan 8.370 nan 0.000 0.430 88 K N 0.634 121.029 120.400 -0.009 0.000 2.298 88 K HA 0.422 4.738 4.320 -0.007 0.000 0.280 88 K C -0.193 176.400 176.600 -0.012 0.000 1.032 88 K CA -0.563 55.715 56.287 -0.014 0.000 0.958 88 K CB 1.092 33.586 32.500 -0.009 0.000 0.978 88 K HN 0.267 nan 8.250 nan 0.000 0.472 89 V N -0.189 119.714 119.914 -0.018 0.000 3.147 89 V HA 0.594 4.710 4.120 -0.007 0.000 0.306 89 V C -0.804 175.280 176.094 -0.017 0.000 1.209 89 V CA -1.139 61.152 62.300 -0.015 0.000 1.023 89 V CB 1.767 33.580 31.823 -0.017 0.000 1.059 89 V HN 0.623 nan 8.190 nan 0.000 0.435 90 I N 2.446 123.010 120.570 -0.009 0.000 2.436 90 I HA 0.528 4.694 4.170 -0.007 0.000 0.289 90 I C -2.622 173.489 176.117 -0.011 0.000 1.010 90 I CA -2.140 59.158 61.300 -0.003 0.000 1.098 90 I CB 2.831 40.840 38.000 0.016 0.000 1.266 90 I HN 0.484 nan 8.210 nan 0.000 0.434 91 P HA 0.205 nan 4.420 nan 0.000 0.271 91 P C -1.047 176.231 177.300 -0.037 0.000 1.218 91 P CA -0.096 62.999 63.100 -0.009 0.000 0.780 91 P CB 0.527 32.237 31.700 0.017 0.000 0.901 92 L N 4.035 125.205 121.223 -0.088 0.000 2.276 92 L HA 0.347 4.683 4.340 -0.007 0.000 0.286 92 L C 1.273 178.006 176.870 -0.229 0.000 1.024 92 L CA -0.623 54.073 54.840 -0.240 0.000 0.826 92 L CB 0.610 42.527 42.059 -0.237 0.000 1.211 92 L HN 0.443 nan 8.230 nan 0.000 0.422 93 F N 2.675 122.483 119.950 -0.237 0.000 2.451 93 F HA 0.170 4.692 4.527 -0.007 0.000 0.299 93 F C 0.487 176.152 175.800 -0.225 0.000 1.101 93 F CA 0.230 58.107 58.000 -0.204 0.000 1.436 93 F CB -0.059 38.847 39.000 -0.157 0.000 1.074 93 F HN 0.085 nan 8.300 nan 0.000 0.553 94 I N 3.436 123.646 120.570 -0.601 0.000 2.436 94 I HA 0.376 4.542 4.170 -0.007 0.000 0.289 94 I C -2.440 173.504 176.117 -0.287 0.000 1.010 94 I CA -2.912 58.177 61.300 -0.351 0.000 1.098 94 I CB 1.419 39.197 38.000 -0.371 0.000 1.266 94 I HN -0.151 nan 8.210 nan 0.000 0.434 95 P HA 0.229 nan 4.420 nan 0.000 0.277 95 P C -1.021 176.227 177.300 -0.087 0.000 1.271 95 P CA -0.535 62.496 63.100 -0.115 0.000 0.795 95 P CB 1.184 32.838 31.700 -0.077 0.000 1.101 96 Q N 0.011 119.775 119.800 -0.059 0.000 2.891 96 Q HA 0.245 4.581 4.340 -0.007 0.000 0.242 96 Q C 0.756 176.740 176.000 -0.026 0.000 0.959 96 Q CA -0.468 55.317 55.803 -0.030 0.000 0.707 96 Q CB 0.064 28.795 28.738 -0.011 0.000 1.283 96 Q HN 0.608 nan 8.270 nan 0.000 0.480 97 C N 0.846 120.128 119.300 -0.029 0.000 2.432 97 C HA 0.292 4.748 4.460 -0.007 0.000 0.280 97 C C 1.684 176.660 174.990 -0.023 0.000 1.353 97 C CA 0.890 59.889 59.018 -0.032 0.000 1.766 97 C CB -1.086 26.631 27.740 -0.038 0.000 1.924 97 C HN 1.048 nan 8.230 nan 0.000 0.509 98 G N 0.546 109.340 108.800 -0.010 0.000 2.184 98 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.264 98 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.264 98 G C 0.831 175.729 174.900 -0.004 0.000 0.975 98 G CA 0.878 45.977 45.100 -0.002 0.000 0.642 98 G HN 0.641 nan 8.290 nan 0.000 0.536 99 K N -0.598 119.796 120.400 -0.010 0.000 2.450 99 K HA 0.280 4.596 4.320 -0.007 0.000 0.206 99 K C 1.615 178.212 176.600 -0.005 0.000 1.148 99 K CA 0.374 56.656 56.287 -0.009 0.000 1.014 99 K CB 0.596 33.084 32.500 -0.021 0.000 0.966 99 K HN 0.675 nan 8.250 nan 0.000 0.566 100 C N 0.202 119.500 119.300 -0.004 0.000 2.470 100 C HA 0.286 4.742 4.460 -0.007 0.000 0.350 100 C C 2.278 177.277 174.990 0.014 0.000 1.341 100 C CA -0.324 58.694 59.018 -0.000 0.000 2.440 100 C CB 1.095 28.831 27.740 -0.007 0.000 2.295 100 C HN 0.422 nan 8.230 nan 0.000 0.645 101 S N 0.408 116.118 115.700 0.017 0.000 2.423 101 S HA -0.117 4.349 4.470 -0.007 0.000 0.231 101 S C 1.355 175.991 174.600 0.060 0.000 1.014 101 S CA 1.468 59.690 58.200 0.036 0.000 0.965 101 S CB -0.783 62.435 63.200 0.030 0.000 0.785 101 S HN 0.797 nan 8.310 nan 0.000 0.495 102 V N 0.954 120.887 119.914 0.032 0.000 2.407 102 V HA -0.114 4.002 4.120 -0.007 0.000 0.245 102 V C 2.766 178.897 176.094 0.063 0.000 1.041 102 V CA 1.325 63.644 62.300 0.031 0.000 1.040 102 V CB -0.962 30.854 31.823 -0.011 0.000 0.671 102 V HN 0.641 nan 8.190 nan 0.000 0.455 103 C N 0.065 119.389 119.300 0.040 0.000 2.422 103 C HA -0.093 4.363 4.460 -0.007 0.000 0.279 103 C C 2.593 177.616 174.990 0.055 0.000 1.305 103 C CA 0.703 59.746 59.018 0.042 0.000 1.757 103 C CB -0.901 26.851 27.740 0.020 0.000 1.962 103 C HN 0.448 nan 8.230 nan 0.000 0.499 104 K N -0.174 120.262 120.400 0.059 0.000 2.400 104 K HA 0.060 4.376 4.320 -0.007 0.000 0.194 104 K C 0.742 177.381 176.600 0.065 0.000 1.033 104 K CA 0.238 56.555 56.287 0.049 0.000 1.021 104 K CB -0.488 32.032 32.500 0.033 0.000 0.808 104 K HN 0.632 nan 8.250 nan 0.000 0.505 105 H N 2.438 121.511 119.070 0.006 0.000 2.732 105 H HA 0.036 4.588 4.556 -0.007 0.000 0.351 105 H C -1.733 173.600 175.328 0.010 0.000 1.090 105 H CA -1.416 54.635 56.048 0.006 0.000 1.431 105 H CB 1.685 31.449 29.762 0.004 0.000 1.447 105 H HN -0.185 nan 8.280 nan 0.000 0.582 106 P HA -0.094 nan 4.420 nan 0.000 0.220 106 P C 0.663 178.031 177.300 0.113 0.000 1.148 106 P CA 1.129 64.210 63.100 -0.032 0.000 0.803 106 P CB 0.580 32.213 31.700 -0.112 0.000 0.782 107 E N -1.058 119.346 120.200 0.340 0.000 2.490 107 E HA 0.192 4.538 4.350 -0.007 0.000 0.209 107 E C 1.178 177.861 176.600 0.139 0.000 0.971 107 E CA 0.094 56.636 56.400 0.237 0.000 0.988 107 E CB 0.282 30.122 29.700 0.234 0.000 1.029 107 E HN 0.113 nan 8.360 nan 0.000 0.496 108 G N 2.047 110.934 108.800 0.145 0.000 2.448 108 G HA2 0.226 4.182 3.960 -0.007 0.000 0.285 108 G HA3 0.226 4.182 3.960 -0.007 0.000 0.285 108 G C 0.497 175.419 174.900 0.036 0.000 1.176 108 G CA -0.305 44.788 45.100 -0.011 0.000 0.852 108 G HN 0.112 nan 8.290 nan 0.000 0.530 109 N N 0.303 119.014 118.700 0.020 0.000 2.118 109 N HA 0.007 4.743 4.740 -0.007 0.000 0.226 109 N C 0.140 175.663 175.510 0.022 0.000 1.305 109 N CA -0.358 52.719 53.050 0.046 0.000 0.890 109 N CB 0.159 38.700 38.487 0.090 0.000 1.118 109 N HN 0.306 nan 8.380 nan 0.000 0.511 110 L N 2.620 123.843 121.223 0.000 0.000 2.399 110 L HA 0.322 4.658 4.340 -0.007 0.000 0.257 110 L C 0.051 176.909 176.870 -0.020 0.000 1.236 110 L CA -0.948 53.886 54.840 -0.011 0.000 1.144 110 L CB -0.825 41.226 42.059 -0.014 0.000 1.379 110 L HN 0.302 nan 8.230 nan 0.000 0.414 111 C N 3.854 123.141 119.300 -0.021 0.000 2.502 111 C HA -0.041 4.415 4.460 -0.007 0.000 0.404 111 C C 2.075 177.049 174.990 -0.026 0.000 1.409 111 C CA -0.237 58.767 59.018 -0.022 0.000 1.648 111 C CB -0.521 27.200 27.740 -0.031 0.000 2.571 111 C HN 0.867 nan 8.230 nan 0.000 0.601 112 L N 4.482 125.692 121.223 -0.022 0.000 2.549 112 L HA -0.038 4.298 4.340 -0.007 0.000 0.229 112 L C 2.033 178.887 176.870 -0.027 0.000 1.158 112 L CA 0.997 55.823 54.840 -0.024 0.000 0.842 112 L CB -0.516 41.532 42.059 -0.020 0.000 0.952 112 L HN 0.701 nan 8.230 nan 0.000 0.452 113 K N 0.763 121.145 120.400 -0.031 0.000 2.417 113 K HA 0.059 4.375 4.320 -0.007 0.000 0.196 113 K C 0.168 176.745 176.600 -0.038 0.000 1.023 113 K CA -0.127 56.139 56.287 -0.035 0.000 1.122 113 K CB -0.765 31.712 32.500 -0.040 0.000 0.850 113 K HN 0.499 nan 8.250 nan 0.000 0.521 114 N N 0.571 119.249 118.700 -0.038 0.000 2.412 114 N HA -0.057 4.679 4.740 -0.007 0.000 0.254 114 N C -0.550 174.938 175.510 -0.037 0.000 1.232 114 N CA 0.066 53.092 53.050 -0.041 0.000 0.880 114 N CB 0.338 38.803 38.487 -0.036 0.000 1.076 114 N HN -0.032 nan 8.380 nan 0.000 0.458 115 L N 1.662 122.859 121.223 -0.044 0.000 2.287 115 L HA 0.292 4.628 4.340 -0.007 0.000 0.280 115 L C 0.681 177.515 176.870 -0.060 0.000 1.055 115 L CA -0.619 54.196 54.840 -0.041 0.000 0.863 115 L CB 0.557 42.594 42.059 -0.036 0.000 1.245 115 L HN 0.692 nan 8.230 nan 0.000 0.432 116 S N 2.079 117.751 115.700 -0.046 0.000 2.495 116 S HA 0.315 4.781 4.470 -0.007 0.000 0.273 116 S C 1.576 176.148 174.600 -0.047 0.000 1.156 116 S CA -0.525 57.639 58.200 -0.061 0.000 1.032 116 S CB 0.672 63.849 63.200 -0.038 0.000 1.160 116 S HN 0.570 nan 8.310 nan 0.000 0.489 117 M N 1.205 120.791 119.600 -0.023 0.000 2.106 117 M HA -0.029 4.447 4.480 -0.007 0.000 0.259 117 M C -0.910 175.405 176.300 0.025 0.000 1.068 117 M CA 1.780 57.099 55.300 0.032 0.000 1.100 117 M CB -2.937 29.691 32.600 0.047 0.000 1.351 117 M HN 0.443 nan 8.290 nan 0.000 0.404 118 P HA -0.027 nan 4.420 nan 0.000 0.229 118 P C 1.404 178.703 177.300 -0.002 0.000 1.160 118 P CA 0.753 63.850 63.100 -0.005 0.000 0.777 118 P CB -0.052 31.645 31.700 -0.005 0.000 0.814 119 R N -0.215 120.291 120.500 0.010 0.000 2.082 119 R HA 0.022 4.358 4.340 -0.007 0.000 0.228 119 R C 1.736 178.078 176.300 0.069 0.000 1.140 119 R CA 1.592 57.710 56.100 0.030 0.000 0.920 119 R CB -1.978 28.334 30.300 0.019 0.000 0.828 119 R HN 0.222 nan 8.270 nan 0.000 0.430 120 G N 1.772 110.634 108.800 0.103 0.000 2.323 120 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.292 120 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.292 120 G C 0.169 175.278 174.900 0.349 0.000 1.040 120 G CA 1.065 46.295 45.100 0.215 0.000 0.942 120 G HN 0.682 nan 8.290 nan 0.000 0.506 121 T N -4.013 110.648 114.554 0.177 0.000 2.696 121 T HA 0.802 5.148 4.350 -0.007 0.000 0.291 121 T C 0.516 175.103 174.700 -0.188 0.000 1.095 121 T CA -1.092 61.030 62.100 0.036 0.000 1.026 121 T CB 1.596 70.480 68.868 0.026 0.000 1.390 121 T HN 0.127 nan 8.240 nan 0.000 0.513 122 M N 1.052 120.434 119.600 -0.362 0.000 2.114 122 M HA 0.322 4.798 4.480 -0.007 0.000 0.280 122 M C 1.725 177.942 176.300 -0.137 0.000 1.209 122 M CA -0.531 54.585 55.300 -0.308 0.000 1.044 122 M CB 0.415 32.829 32.600 -0.311 0.000 1.404 122 M HN 0.714 nan 8.290 nan 0.000 0.499 123 Q N 1.077 120.819 119.800 -0.097 0.000 2.181 123 Q HA -0.183 4.153 4.340 -0.007 0.000 0.205 123 Q C 0.979 176.950 176.000 -0.049 0.000 0.980 123 Q CA 1.759 57.526 55.803 -0.060 0.000 0.862 123 Q CB -0.490 28.219 28.738 -0.049 0.000 0.905 123 Q HN 0.715 nan 8.270 nan 0.000 0.429 124 D N -1.284 119.084 120.400 -0.054 0.000 2.352 124 D HA 0.038 4.674 4.640 -0.007 0.000 0.232 124 D C 1.047 177.328 176.300 -0.032 0.000 1.055 124 D CA 0.805 54.784 54.000 -0.036 0.000 0.891 124 D CB -0.244 40.537 40.800 -0.031 0.000 0.897 124 D HN 0.285 nan 8.370 nan 0.000 0.529 125 G N -0.265 108.514 108.800 -0.036 0.000 2.179 125 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.260 125 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.260 125 G C 0.467 175.363 174.900 -0.007 0.000 0.977 125 G CA 0.742 45.834 45.100 -0.013 0.000 0.641 125 G HN 0.855 nan 8.290 nan 0.000 0.533 126 T N -2.472 112.061 114.554 -0.035 0.000 2.927 126 T HA 0.781 5.127 4.350 -0.007 0.000 0.286 126 T C -0.031 174.644 174.700 -0.042 0.000 1.040 126 T CA 0.318 62.406 62.100 -0.021 0.000 1.010 126 T CB 2.165 71.020 68.868 -0.021 0.000 1.177 126 T HN 1.160 nan 8.240 nan 0.000 0.546 127 S N -1.006 114.714 115.700 0.032 0.000 2.578 127 S HA 0.485 4.951 4.470 -0.007 0.000 0.301 127 S C 0.510 175.186 174.600 0.126 0.000 1.091 127 S CA -0.951 57.350 58.200 0.170 0.000 1.032 127 S CB 1.055 64.390 63.200 0.226 0.000 1.064 127 S HN 0.652 nan 8.310 nan 0.000 0.508 128 R N 1.699 122.325 120.500 0.210 0.000 2.362 128 R HA 0.238 4.574 4.340 -0.007 0.000 0.227 128 R C -0.978 175.141 176.300 -0.301 0.000 0.905 128 R CA 0.230 56.243 56.100 -0.145 0.000 1.067 128 R CB -0.257 29.871 30.300 -0.287 0.000 1.078 128 R HN 0.520 nan 8.270 nan 0.000 0.516 129 F N 0.557 120.538 119.950 0.052 0.000 2.495 129 F HA 0.333 4.856 4.527 -0.007 0.000 0.327 129 F C 0.736 176.526 175.800 -0.018 0.000 1.103 129 F CA -0.986 56.998 58.000 -0.026 0.000 0.949 129 F CB 1.886 40.807 39.000 -0.132 0.000 1.142 129 F HN -0.225 nan 8.300 nan 0.000 0.457 130 T N -0.384 114.294 114.554 0.207 0.000 2.876 130 T HA 0.654 5.000 4.350 -0.007 0.000 0.289 130 T C -1.305 173.471 174.700 0.128 0.000 1.014 130 T CA -0.781 61.397 62.100 0.129 0.000 0.986 130 T CB 1.474 70.399 68.868 0.096 0.000 1.021 130 T HN 0.849 nan 8.240 nan 0.000 0.458 131 C N 4.666 124.044 119.300 0.130 0.000 2.516 131 C HA 0.682 5.138 4.460 -0.007 0.000 0.338 131 C C 0.682 175.828 174.990 0.260 0.000 1.132 131 C CA -0.453 58.673 59.018 0.180 0.000 1.310 131 C CB -0.129 27.694 27.740 0.139 0.000 1.898 131 C HN 1.213 nan 8.230 nan 0.000 0.452 132 R N 3.923 124.544 120.500 0.201 0.000 3.641 132 R HA -0.190 4.146 4.340 -0.007 0.000 0.286 132 R C 1.150 177.525 176.300 0.126 0.000 1.153 132 R CA 1.135 57.328 56.100 0.154 0.000 0.775 132 R CB -2.050 28.342 30.300 0.154 0.000 1.215 132 R HN 2.087 nan 8.270 nan 0.000 0.474 133 G N -0.718 108.150 108.800 0.113 0.000 2.184 133 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.264 133 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.264 133 G C -0.051 174.906 174.900 0.095 0.000 0.975 133 G CA 0.772 45.925 45.100 0.088 0.000 0.642 133 G HN 0.207 nan 8.290 nan 0.000 0.536 134 K N 0.857 121.336 120.400 0.132 0.000 2.182 134 K HA 0.539 4.855 4.320 -0.007 0.000 0.262 134 K C -2.616 174.037 176.600 0.089 0.000 0.957 134 K CA -2.402 53.960 56.287 0.126 0.000 0.842 134 K CB 1.978 34.605 32.500 0.212 0.000 1.099 134 K HN 0.036 nan 8.250 nan 0.000 0.438 135 P HA 0.180 nan 4.420 nan 0.000 0.271 135 P C -0.315 176.954 177.300 -0.052 0.000 1.216 135 P CA -0.169 62.938 63.100 0.012 0.000 0.776 135 P CB 0.480 32.170 31.700 -0.017 0.000 0.881 136 I N 2.568 123.120 120.570 -0.029 0.000 2.530 136 I HA 0.312 4.478 4.170 -0.007 0.000 0.297 136 I C 0.782 176.881 176.117 -0.030 0.000 1.011 136 I CA -0.957 60.279 61.300 -0.107 0.000 1.107 136 I CB 0.849 38.757 38.000 -0.155 0.000 1.285 136 I HN 0.415 nan 8.210 nan 0.000 0.436 137 H N 3.812 122.923 119.070 0.069 0.000 2.607 137 H HA 0.289 4.841 4.556 -0.006 0.000 0.367 137 H C 0.088 175.535 175.328 0.198 0.000 1.181 137 H CA 0.119 56.275 56.048 0.179 0.000 1.402 137 H CB 0.694 30.532 29.762 0.128 0.000 1.474 137 H HN 0.411 nan 8.280 nan 0.000 0.596 138 H N 0.658 119.944 119.070 0.361 0.000 2.499 138 H HA 0.184 4.736 4.556 -0.007 0.000 0.352 138 H C -0.891 174.632 175.328 0.325 0.000 1.237 138 H CA -0.322 55.934 56.048 0.346 0.000 1.343 138 H CB 1.356 31.288 29.762 0.283 0.000 1.578 138 H HN 0.372 nan 8.280 nan 0.000 0.577 139 F N 1.253 121.340 119.950 0.229 0.000 2.562 139 F HA 0.192 4.715 4.527 -0.007 0.000 0.319 139 F C 0.010 175.873 175.800 0.104 0.000 1.154 139 F CA -0.758 57.310 58.000 0.114 0.000 0.931 139 F CB 0.328 39.360 39.000 0.053 0.000 1.198 139 F HN 0.578 nan 8.300 nan 0.000 0.444 140 L N 5.813 126.784 121.223 -0.420 0.000 4.179 140 L HA -0.297 4.039 4.340 -0.007 0.000 0.418 140 L C 1.226 178.040 176.870 -0.093 0.000 1.168 140 L CA 0.975 55.590 54.840 -0.376 0.000 0.972 140 L CB -1.744 39.944 42.059 -0.619 0.000 2.005 140 L HN 1.238 nan 8.230 nan 0.000 0.935 141 G N -1.120 107.688 108.800 0.014 0.000 2.175 141 G HA2 -0.408 3.548 3.960 -0.007 0.000 0.265 141 G HA3 -0.408 3.548 3.960 -0.007 0.000 0.265 141 G C 0.696 175.669 174.900 0.121 0.000 0.979 141 G CA 1.479 46.616 45.100 0.061 0.000 0.663 141 G HN 0.671 nan 8.290 nan 0.000 0.533 142 T N -4.391 110.250 114.554 0.146 0.000 3.098 142 T HA 0.436 4.782 4.350 -0.007 0.000 0.246 142 T C 1.294 176.114 174.700 0.199 0.000 0.983 142 T CA 1.150 63.340 62.100 0.150 0.000 1.094 142 T CB 0.112 69.051 68.868 0.118 0.000 1.035 142 T HN 1.259 nan 8.240 nan 0.000 0.456 143 S N 2.219 118.052 115.700 0.221 0.000 3.405 143 S HA -0.151 4.315 4.470 -0.007 0.000 0.373 143 S C 1.012 175.659 174.600 0.079 0.000 0.939 143 S CA 0.797 59.095 58.200 0.164 0.000 1.295 143 S CB -1.811 61.535 63.200 0.242 0.000 0.919 143 S HN 1.031 nan 8.310 nan 0.000 0.535 144 T N -2.613 111.926 114.554 -0.024 0.000 3.129 144 T HA 0.218 4.564 4.350 -0.007 0.000 0.251 144 T C 0.366 175.122 174.700 0.092 0.000 1.117 144 T CA -0.007 62.073 62.100 -0.033 0.000 1.034 144 T CB -0.211 68.624 68.868 -0.055 0.000 0.968 144 T HN 0.309 nan 8.240 nan 0.000 0.526 145 F N 2.933 122.944 119.950 0.101 0.000 2.669 145 F HA 0.666 5.189 4.527 -0.007 0.000 0.353 145 F C 0.752 176.651 175.800 0.164 0.000 1.192 145 F CA -1.477 56.645 58.000 0.203 0.000 1.317 145 F CB -0.908 38.167 39.000 0.125 0.000 1.652 145 F HN 0.172 nan 8.300 nan 0.000 0.608 146 S N -0.244 115.517 115.700 0.101 0.000 2.537 146 S HA 0.272 4.738 4.470 -0.007 0.000 0.270 146 S C 0.622 175.034 174.600 -0.313 0.000 1.142 146 S CA -0.528 57.674 58.200 0.002 0.000 0.870 146 S CB 1.421 64.638 63.200 0.027 0.000 1.112 146 S HN 0.421 nan 8.310 nan 0.000 0.466 147 Q N 0.923 120.623 119.800 -0.167 0.000 2.170 147 Q HA -0.014 4.322 4.340 -0.007 0.000 0.203 147 Q C -0.676 175.006 176.000 -0.530 0.000 0.976 147 Q CA 1.475 57.055 55.803 -0.371 0.000 0.858 147 Q CB 0.047 28.789 28.738 0.006 0.000 0.907 147 Q HN 0.651 nan 8.270 nan 0.000 0.433 148 Y N -1.678 118.551 120.300 -0.119 0.000 2.492 148 Y HA 0.407 4.953 4.550 -0.007 0.000 0.346 148 Y C -0.100 175.835 175.900 0.059 0.000 0.997 148 Y CA -0.724 57.338 58.100 -0.063 0.000 1.025 148 Y CB 2.433 40.888 38.460 -0.009 0.000 1.263 148 Y HN -0.316 nan 8.280 nan 0.000 0.454 149 T N 1.435 116.095 114.554 0.176 0.000 2.887 149 T HA 0.808 5.154 4.350 -0.007 0.000 0.292 149 T C -1.850 172.908 174.700 0.097 0.000 1.087 149 T CA -0.560 61.675 62.100 0.225 0.000 1.009 149 T CB 1.221 70.221 68.868 0.220 0.000 1.203 149 T HN 0.338 nan 8.240 nan 0.000 0.518 150 V N 3.130 123.064 119.914 0.033 0.000 2.531 150 V HA 0.746 4.862 4.120 -0.007 0.000 0.301 150 V C -0.202 175.925 176.094 0.055 0.000 1.034 150 V CA -0.673 61.627 62.300 -0.000 0.000 0.865 150 V CB 1.368 33.144 31.823 -0.078 0.000 0.995 150 V HN 0.856 nan 8.190 nan 0.000 0.424 151 V N 0.389 120.322 119.914 0.032 0.000 2.962 151 V HA 0.685 4.801 4.120 -0.007 0.000 0.313 151 V C -0.488 175.607 176.094 0.002 0.000 1.099 151 V CA -0.833 61.485 62.300 0.030 0.000 0.971 151 V CB 2.225 34.070 31.823 0.036 0.000 1.028 151 V HN 0.728 nan 8.190 nan 0.000 0.430 152 D N 1.861 122.255 120.400 -0.010 0.000 2.372 152 D HA 0.086 4.722 4.640 -0.007 0.000 0.243 152 D C 0.917 177.218 176.300 0.003 0.000 1.121 152 D CA 0.463 54.459 54.000 -0.007 0.000 0.898 152 D CB 1.987 42.773 40.800 -0.023 0.000 1.202 152 D HN 0.944 nan 8.370 nan 0.000 0.428 153 E N 1.588 121.803 120.200 0.025 0.000 2.118 153 E HA -0.201 4.145 4.350 -0.007 0.000 0.195 153 E C 1.973 178.574 176.600 0.001 0.000 0.992 153 E CA 0.962 57.377 56.400 0.026 0.000 0.804 153 E CB -0.045 29.698 29.700 0.071 0.000 0.741 153 E HN 0.622 nan 8.360 nan 0.000 0.458 154 I N -1.851 118.710 120.570 -0.015 0.000 3.083 154 I HA -0.040 4.126 4.170 -0.007 0.000 0.273 154 I C 1.197 177.288 176.117 -0.043 0.000 1.297 154 I CA 0.799 62.081 61.300 -0.031 0.000 1.452 154 I CB 0.186 38.161 38.000 -0.043 0.000 1.078 154 I HN -0.122 nan 8.210 nan 0.000 0.484 155 S N 0.597 116.274 115.700 -0.039 0.000 2.561 155 S HA 0.422 4.888 4.470 -0.007 0.000 0.245 155 S C -0.083 174.492 174.600 -0.042 0.000 1.001 155 S CA -0.277 57.892 58.200 -0.052 0.000 1.002 155 S CB 0.428 63.605 63.200 -0.038 0.000 0.805 155 S HN 0.321 nan 8.310 nan 0.000 0.458 156 V N 1.000 120.894 119.914 -0.032 0.000 2.932 156 V HA 0.852 4.968 4.120 -0.007 0.000 0.307 156 V C -1.739 174.344 176.094 -0.019 0.000 1.147 156 V CA -0.611 61.675 62.300 -0.023 0.000 0.951 156 V CB 1.949 33.766 31.823 -0.010 0.000 1.031 156 V HN 0.217 nan 8.190 nan 0.000 0.426 157 A N 5.533 128.343 122.820 -0.016 0.000 2.356 157 A HA 0.761 5.077 4.320 -0.007 0.000 0.310 157 A C -0.690 176.893 177.584 -0.002 0.000 1.075 157 A CA -0.721 51.312 52.037 -0.006 0.000 0.746 157 A CB 1.702 20.701 19.000 -0.002 0.000 1.221 157 A HN 0.754 nan 8.150 nan 0.000 0.443 158 K N 2.939 123.340 120.400 0.001 0.000 2.298 158 K HA 0.440 4.756 4.320 -0.007 0.000 0.280 158 K C -0.487 176.116 176.600 0.005 0.000 1.032 158 K CA 0.065 56.352 56.287 0.002 0.000 0.958 158 K CB 0.175 32.677 32.500 0.003 0.000 0.978 158 K HN 0.763 nan 8.250 nan 0.000 0.472 159 I N -1.024 119.549 120.570 0.004 0.000 3.206 159 I HA 0.346 4.512 4.170 -0.007 0.000 0.313 159 I C 0.063 176.184 176.117 0.008 0.000 1.103 159 I CA -1.106 60.199 61.300 0.009 0.000 0.985 159 I CB 1.344 39.350 38.000 0.010 0.000 1.240 159 I HN 0.462 nan 8.210 nan 0.000 0.464 160 D N 1.669 122.077 120.400 0.012 0.000 2.531 160 D HA 0.013 4.649 4.640 -0.007 0.000 0.239 160 D C 1.073 177.378 176.300 0.008 0.000 1.144 160 D CA 0.601 54.607 54.000 0.010 0.000 0.869 160 D CB 1.636 42.444 40.800 0.014 0.000 1.160 160 D HN 0.750 nan 8.370 nan 0.000 0.484 161 A N 3.784 126.606 122.820 0.004 0.000 2.070 161 A HA -0.039 4.277 4.320 -0.007 0.000 0.220 161 A C 1.853 179.439 177.584 0.003 0.000 1.159 161 A CA 1.528 53.566 52.037 0.002 0.000 0.656 161 A CB -0.018 18.982 19.000 -0.000 0.000 0.800 161 A HN 0.617 nan 8.150 nan 0.000 0.453 162 A N 0.114 122.937 122.820 0.005 0.000 2.275 162 A HA 0.376 4.692 4.320 -0.007 0.000 0.212 162 A C 1.179 178.774 177.584 0.019 0.000 1.201 162 A CA 0.532 52.572 52.037 0.005 0.000 0.843 162 A CB -0.510 18.488 19.000 -0.004 0.000 0.873 162 A HN 0.528 nan 8.150 nan 0.000 0.492 163 S N 1.450 117.167 115.700 0.028 0.000 2.592 163 S HA 0.445 4.911 4.470 -0.007 0.000 0.271 163 S C -2.746 171.880 174.600 0.043 0.000 1.326 163 S CA -1.416 56.818 58.200 0.057 0.000 1.024 163 S CB 0.491 63.729 63.200 0.064 0.000 0.921 163 S HN 0.272 nan 8.310 nan 0.000 0.527 164 P HA 0.237 nan 4.420 nan 0.000 0.279 164 P C 0.398 177.698 177.300 -0.001 0.000 1.318 164 P CA -0.382 62.744 63.100 0.042 0.000 0.819 164 P CB 0.404 32.152 31.700 0.080 0.000 0.927 165 L N 2.266 123.487 121.223 -0.003 0.000 2.275 165 L HA -0.162 4.174 4.340 -0.007 0.000 0.215 165 L C 1.631 178.493 176.870 -0.014 0.000 1.119 165 L CA 1.460 56.291 54.840 -0.015 0.000 0.790 165 L CB -0.662 41.393 42.059 -0.006 0.000 0.919 165 L HN 0.253 nan 8.230 nan 0.000 0.443 166 E N 0.157 120.355 120.200 -0.004 0.000 2.418 166 E HA -0.121 4.225 4.350 -0.007 0.000 0.197 166 E C 1.737 178.319 176.600 -0.030 0.000 1.026 166 E CA 0.742 57.142 56.400 0.001 0.000 0.862 166 E CB 0.033 29.740 29.700 0.012 0.000 0.799 166 E HN 0.448 nan 8.360 nan 0.000 0.518 167 K N -0.329 120.025 120.400 -0.077 0.000 2.286 167 K HA 0.081 4.397 4.320 -0.007 0.000 0.203 167 K C 1.905 178.342 176.600 -0.271 0.000 1.078 167 K CA 0.828 57.016 56.287 -0.165 0.000 0.957 167 K CB 0.271 32.650 32.500 -0.202 0.000 1.018 167 K HN 0.112 nan 8.250 nan 0.000 0.484 168 V N 0.700 120.438 119.914 -0.294 0.000 3.141 168 V HA -0.166 3.950 4.120 -0.007 0.000 0.265 168 V C 2.359 178.383 176.094 -0.117 0.000 1.126 168 V CA 1.084 63.208 62.300 -0.293 0.000 1.141 168 V CB -1.591 30.087 31.823 -0.241 0.000 0.743 168 V HN 0.455 nan 8.190 nan 0.000 0.492 169 C N -0.027 119.234 119.300 -0.064 0.000 2.403 169 C HA -0.107 4.349 4.460 -0.007 0.000 0.282 169 C C 2.402 177.403 174.990 0.019 0.000 1.297 169 C CA 0.712 59.727 59.018 -0.004 0.000 1.785 169 C CB -1.996 25.754 27.740 0.017 0.000 1.963 169 C HN 0.581 nan 8.230 nan 0.000 0.507 170 L N 0.962 122.182 121.223 -0.005 0.000 2.362 170 L HA -0.053 4.283 4.340 -0.007 0.000 0.219 170 L C 2.747 179.700 176.870 0.140 0.000 1.134 170 L CA 0.728 55.603 54.840 0.060 0.000 0.807 170 L CB -0.508 41.573 42.059 0.037 0.000 0.927 170 L HN 0.272 nan 8.230 nan 0.000 0.447 171 V N 0.256 120.230 119.914 0.100 0.000 2.759 171 V HA -0.145 3.971 4.120 -0.007 0.000 0.256 171 V C 2.518 178.784 176.094 0.288 0.000 1.080 171 V CA 1.701 64.108 62.300 0.178 0.000 1.101 171 V CB -0.834 31.044 31.823 0.093 0.000 0.698 171 V HN 0.571 nan 8.190 nan 0.000 0.477 172 G N -2.287 106.654 108.800 0.234 0.000 2.509 172 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.218 172 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.218 172 G C 1.309 176.507 174.900 0.498 0.000 1.124 172 G CA 1.257 46.521 45.100 0.274 0.000 0.776 172 G HN 0.558 nan 8.290 nan 0.000 0.547 173 C N -2.443 117.147 119.300 0.483 0.000 3.227 173 C HA 0.469 4.925 4.460 -0.007 0.000 0.291 173 C C 2.896 178.145 174.990 0.431 0.000 2.322 173 C CA 1.520 60.923 59.018 0.643 0.000 1.499 173 C CB -0.427 27.554 27.740 0.402 0.000 1.621 173 C HN 0.354 nan 8.230 nan 0.000 0.665 174 G N 0.652 109.607 108.800 0.259 0.000 2.514 174 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.217 174 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.217 174 G C 1.366 176.349 174.900 0.139 0.000 1.198 174 G CA 1.576 46.784 45.100 0.179 0.000 0.780 174 G HN 0.635 nan 8.290 nan 0.000 0.565 175 F N 2.055 122.025 119.950 0.034 0.000 2.075 175 F HA -0.062 4.461 4.527 -0.006 0.000 0.297 175 F C 2.944 178.704 175.800 -0.066 0.000 1.113 175 F CA 2.015 59.984 58.000 -0.051 0.000 1.218 175 F CB -0.412 38.501 39.000 -0.145 0.000 0.984 175 F HN 0.155 nan 8.300 nan 0.000 0.472 176 S N -0.196 115.407 115.700 -0.163 0.000 2.370 176 S HA -0.200 4.266 4.470 -0.007 0.000 0.226 176 S C 1.939 176.401 174.600 -0.229 0.000 1.033 176 S CA 1.772 59.776 58.200 -0.326 0.000 1.011 176 S CB -0.773 62.147 63.200 -0.467 0.000 0.852 176 S HN 0.515 nan 8.310 nan 0.000 0.457 177 T N 1.508 115.996 114.554 -0.110 0.000 2.674 177 T HA -0.054 4.293 4.350 -0.007 0.000 0.265 177 T C 2.084 176.734 174.700 -0.083 0.000 1.039 177 T CA 1.436 63.531 62.100 -0.008 0.000 1.150 177 T CB -0.870 68.112 68.868 0.190 0.000 0.864 177 T HN 0.551 nan 8.240 nan 0.000 0.427 178 G N -0.432 108.296 108.800 -0.120 0.000 2.402 178 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.216 178 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.216 178 G C 1.405 176.142 174.900 -0.272 0.000 1.162 178 G CA 0.557 45.555 45.100 -0.170 0.000 0.777 178 G HN 0.503 nan 8.290 nan 0.000 0.539 179 Y N 1.829 121.794 120.300 -0.558 0.000 2.145 179 Y HA -0.044 4.502 4.550 -0.006 0.000 0.286 179 Y C 2.822 178.511 175.900 -0.351 0.000 1.145 179 Y CA 1.757 59.521 58.100 -0.559 0.000 1.148 179 Y CB -0.449 37.371 38.460 -1.067 0.000 0.981 179 Y HN 0.138 nan 8.280 nan 0.000 0.507 180 G N -1.439 107.263 108.800 -0.162 0.000 2.432 180 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.219 180 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.219 180 G C 1.826 176.485 174.900 -0.400 0.000 1.135 180 G CA 0.998 45.798 45.100 -0.500 0.000 0.767 180 G HN 0.432 nan 8.290 nan 0.000 0.550 181 S N 0.954 116.504 115.700 -0.250 0.000 2.383 181 S HA -0.063 4.403 4.470 -0.007 0.000 0.229 181 S C 2.713 177.297 174.600 -0.027 0.000 1.030 181 S CA 1.315 59.462 58.200 -0.087 0.000 1.002 181 S CB -0.274 62.938 63.200 0.020 0.000 0.829 181 S HN 0.597 nan 8.310 nan 0.000 0.467 182 A N 1.021 123.679 122.820 -0.270 0.000 1.874 182 A HA 0.048 4.364 4.320 -0.007 0.000 0.214 182 A C 2.389 179.809 177.584 -0.273 0.000 1.189 182 A CA 1.388 53.259 52.037 -0.276 0.000 0.615 182 A CB -0.726 17.958 19.000 -0.526 0.000 0.830 182 A HN 0.533 nan 8.150 nan 0.000 0.443 183 V N -2.360 117.321 119.914 -0.387 0.000 3.052 183 V HA 0.110 4.226 4.120 -0.007 0.000 0.254 183 V C 1.848 177.797 176.094 -0.241 0.000 1.100 183 V CA 2.191 64.294 62.300 -0.329 0.000 1.112 183 V CB -0.303 31.283 31.823 -0.395 0.000 0.738 183 V HN 0.532 nan 8.190 nan 0.000 0.469 184 K N -0.320 119.910 120.400 -0.283 0.000 2.329 184 K HA 0.207 4.523 4.320 -0.007 0.000 0.198 184 K C 1.775 178.268 176.600 -0.179 0.000 1.085 184 K CA 1.021 57.155 56.287 -0.256 0.000 0.961 184 K CB 0.874 33.111 32.500 -0.439 0.000 0.971 184 K HN 0.345 nan 8.250 nan 0.000 0.502 185 V N 1.115 120.934 119.914 -0.160 0.000 2.341 185 V HA 0.023 4.139 4.120 -0.007 0.000 0.240 185 V C 2.310 178.398 176.094 -0.010 0.000 1.035 185 V CA 1.790 64.049 62.300 -0.069 0.000 1.033 185 V CB -0.082 31.715 31.823 -0.043 0.000 0.678 185 V HN 0.405 nan 8.190 nan 0.000 0.464 186 A N -1.114 121.721 122.820 0.025 0.000 2.016 186 A HA -0.056 4.260 4.320 -0.007 0.000 0.217 186 A C 1.191 178.734 177.584 -0.068 0.000 1.162 186 A CA 0.851 52.909 52.037 0.035 0.000 0.662 186 A CB -0.333 18.696 19.000 0.048 0.000 0.812 186 A HN 0.595 nan 8.150 nan 0.000 0.450 187 K N -0.737 119.572 120.400 -0.152 0.000 3.244 187 K HA -0.108 4.208 4.320 -0.007 0.000 0.270 187 K C -0.455 175.931 176.600 -0.357 0.000 1.016 187 K CA 0.310 56.494 56.287 -0.172 0.000 0.754 187 K CB -2.214 30.257 32.500 -0.048 0.000 1.326 187 K HN 0.251 nan 8.250 nan 0.000 0.465 188 V N 1.473 121.007 119.914 -0.634 0.000 2.720 188 V HA -0.065 4.051 4.120 -0.007 0.000 0.307 188 V C 1.365 177.232 176.094 -0.378 0.000 1.071 188 V CA 0.997 62.709 62.300 -0.980 0.000 1.199 188 V CB 0.832 32.297 31.823 -0.596 0.000 0.900 188 V HN 0.538 nan 8.190 nan 0.000 0.494 189 T N 2.496 116.961 114.554 -0.148 0.000 2.943 189 T HA 0.503 4.849 4.350 -0.007 0.000 0.284 189 T C -0.346 174.385 174.700 0.050 0.000 1.015 189 T CA -0.820 61.303 62.100 0.038 0.000 1.042 189 T CB 1.346 70.313 68.868 0.165 0.000 1.055 189 T HN 0.583 nan 8.240 nan 0.000 0.500 190 Q N 0.273 120.092 119.800 0.032 0.000 2.286 190 Q HA 0.396 4.732 4.340 -0.007 0.000 0.290 190 Q C 1.456 177.486 176.000 0.049 0.000 1.049 190 Q CA 1.807 57.629 55.803 0.031 0.000 0.923 190 Q CB -0.323 28.428 28.738 0.021 0.000 1.183 190 Q HN 1.312 nan 8.270 nan 0.000 0.383 191 G N 2.280 111.110 108.800 0.050 0.000 2.179 191 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.260 191 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.260 191 G C 0.115 175.062 174.900 0.079 0.000 0.977 191 G CA 0.401 45.532 45.100 0.053 0.000 0.641 191 G HN 0.958 nan 8.290 nan 0.000 0.533 192 S N -0.302 115.473 115.700 0.125 0.000 2.655 192 S HA 0.706 5.172 4.470 -0.007 0.000 0.265 192 S C 0.303 175.005 174.600 0.170 0.000 1.240 192 S CA 0.562 58.873 58.200 0.185 0.000 0.986 192 S CB 1.588 65.024 63.200 0.392 0.000 0.985 192 S HN 1.492 nan 8.310 nan 0.000 0.562 193 T N -1.169 113.492 114.554 0.177 0.000 2.758 193 T HA 0.617 4.963 4.350 -0.007 0.000 0.285 193 T C -0.351 174.476 174.700 0.212 0.000 0.981 193 T CA -0.779 61.409 62.100 0.146 0.000 0.965 193 T CB -0.343 68.580 68.868 0.090 0.000 0.927 193 T HN 0.685 nan 8.240 nan 0.000 0.448 194 C N 2.792 122.222 119.300 0.217 0.000 2.493 194 C HA 0.947 5.403 4.460 -0.007 0.000 0.326 194 C C 0.500 175.620 174.990 0.218 0.000 1.200 194 C CA -0.691 58.505 59.018 0.296 0.000 1.739 194 C CB 0.855 28.793 27.740 0.330 0.000 2.300 194 C HN 1.173 nan 8.230 nan 0.000 0.500 195 A N 2.063 125.045 122.820 0.270 0.000 2.330 195 A HA 0.776 5.092 4.320 -0.007 0.000 0.313 195 A C -1.102 176.693 177.584 0.350 0.000 1.124 195 A CA -0.278 51.879 52.037 0.200 0.000 0.774 195 A CB 0.835 19.935 19.000 0.167 0.000 1.198 195 A HN 0.724 nan 8.150 nan 0.000 0.465 196 V N 3.003 123.049 119.914 0.219 0.000 2.378 196 V HA 0.392 4.508 4.120 -0.007 0.000 0.288 196 V C -1.153 175.070 176.094 0.215 0.000 1.016 196 V CA -0.271 62.204 62.300 0.292 0.000 0.840 196 V CB 0.722 32.621 31.823 0.127 0.000 0.994 196 V HN 0.708 nan 8.190 nan 0.000 0.431 197 F N 3.070 123.114 119.950 0.156 0.000 2.404 197 F HA 0.724 5.247 4.527 -0.008 0.000 0.358 197 F C 0.919 176.795 175.800 0.128 0.000 1.120 197 F CA -0.132 57.944 58.000 0.128 0.000 1.144 197 F CB 1.389 40.460 39.000 0.119 0.000 1.133 197 F HN 0.756 nan 8.300 nan 0.000 0.495 198 G N 4.177 113.122 108.800 0.240 0.000 3.434 198 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.686 198 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.686 198 G C -0.862 174.128 174.900 0.150 0.000 1.099 198 G CA -1.094 44.121 45.100 0.192 0.000 0.931 198 G HN 0.678 nan 8.290 nan 0.000 0.520 199 L N 2.725 124.031 121.223 0.139 0.000 3.141 199 L HA 0.452 4.788 4.340 -0.007 0.000 0.263 199 L C 1.571 178.503 176.870 0.103 0.000 1.312 199 L CA 0.046 54.961 54.840 0.124 0.000 1.012 199 L CB 0.222 42.380 42.059 0.165 0.000 1.408 199 L HN 0.755 nan 8.230 nan 0.000 0.559 200 G N -0.514 108.342 108.800 0.093 0.000 2.494 200 G HA2 0.330 4.286 3.960 -0.007 0.000 0.270 200 G HA3 0.330 4.286 3.960 -0.007 0.000 0.270 200 G C 1.055 175.999 174.900 0.074 0.000 1.423 200 G CA 0.241 45.386 45.100 0.075 0.000 1.055 200 G HN 0.252 nan 8.290 nan 0.000 0.536 201 G N -1.321 107.519 108.800 0.067 0.000 2.440 201 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.218 201 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.218 201 G C 1.621 176.568 174.900 0.078 0.000 1.154 201 G CA 1.521 46.666 45.100 0.075 0.000 0.767 201 G HN 0.414 nan 8.290 nan 0.000 0.552 202 V N 1.340 121.298 119.914 0.073 0.000 2.379 202 V HA 0.010 4.126 4.120 -0.007 0.000 0.245 202 V C 3.125 179.238 176.094 0.032 0.000 1.044 202 V CA 1.814 64.149 62.300 0.059 0.000 1.036 202 V CB -0.998 30.874 31.823 0.081 0.000 0.664 202 V HN 0.427 nan 8.190 nan 0.000 0.453 203 G N -0.054 108.778 108.800 0.054 0.000 2.422 203 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.218 203 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.218 203 G C 1.598 176.508 174.900 0.018 0.000 1.146 203 G CA 0.804 45.930 45.100 0.042 0.000 0.769 203 G HN 0.456 nan 8.290 nan 0.000 0.547 204 L N 0.780 122.032 121.223 0.049 0.000 2.083 204 L HA -0.069 4.267 4.340 -0.007 0.000 0.209 204 L C 3.113 180.013 176.870 0.050 0.000 1.083 204 L CA 1.100 55.975 54.840 0.058 0.000 0.752 204 L CB -0.258 41.852 42.059 0.085 0.000 0.899 204 L HN 0.172 nan 8.230 nan 0.000 0.433 205 S N -0.710 115.012 115.700 0.037 0.000 2.406 205 S HA -0.108 4.358 4.470 -0.007 0.000 0.228 205 S C 2.035 176.571 174.600 -0.107 0.000 1.020 205 S CA 0.819 59.020 58.200 0.002 0.000 0.965 205 S CB -0.060 63.098 63.200 -0.070 0.000 0.798 205 S HN 0.153 nan 8.310 nan 0.000 0.488 206 V N 2.248 122.057 119.914 -0.175 0.000 2.295 206 V HA -0.167 3.949 4.120 -0.007 0.000 0.246 206 V C 2.060 177.967 176.094 -0.312 0.000 1.049 206 V CA 1.507 63.586 62.300 -0.368 0.000 1.024 206 V CB -0.632 30.911 31.823 -0.467 0.000 0.648 206 V HN 0.458 nan 8.190 nan 0.000 0.447 207 I N -0.683 119.794 120.570 -0.156 0.000 2.163 207 I HA -0.341 3.825 4.170 -0.007 0.000 0.243 207 I C 2.547 178.641 176.117 -0.038 0.000 1.085 207 I CA 1.942 63.191 61.300 -0.084 0.000 1.347 207 I CB -0.341 37.649 38.000 -0.017 0.000 1.044 207 I HN 0.283 nan 8.210 nan 0.000 0.408 208 M N 0.233 119.855 119.600 0.037 0.000 2.108 208 M HA -0.174 4.302 4.480 -0.007 0.000 0.261 208 M C 2.341 178.697 176.300 0.093 0.000 1.066 208 M CA 2.178 57.569 55.300 0.152 0.000 1.107 208 M CB -0.879 31.914 32.600 0.322 0.000 1.356 208 M HN 0.391 nan 8.290 nan 0.000 0.406 209 G N -0.764 107.959 108.800 -0.127 0.000 2.394 209 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.215 209 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.215 209 G C 1.488 176.180 174.900 -0.346 0.000 1.165 209 G CA 0.837 45.602 45.100 -0.559 0.000 0.784 209 G HN 0.472 nan 8.290 nan 0.000 0.535 210 C N 0.137 119.277 119.300 -0.267 0.000 2.429 210 C HA 0.041 4.497 4.460 -0.007 0.000 0.277 210 C C 2.721 177.658 174.990 -0.088 0.000 1.262 210 C CA 1.212 60.126 59.018 -0.174 0.000 1.733 210 C CB -0.582 27.083 27.740 -0.125 0.000 2.010 210 C HN 0.571 nan 8.230 nan 0.000 0.483 211 K N 1.224 121.598 120.400 -0.044 0.000 2.057 211 K HA -0.086 4.230 4.320 -0.007 0.000 0.206 211 K C 2.103 178.711 176.600 0.015 0.000 1.050 211 K CA 1.494 57.784 56.287 0.006 0.000 0.935 211 K CB -0.302 32.222 32.500 0.039 0.000 0.715 211 K HN 0.379 nan 8.250 nan 0.000 0.439 212 A N 0.814 123.647 122.820 0.021 0.000 2.019 212 A HA -0.049 4.267 4.320 -0.007 0.000 0.219 212 A C 2.143 179.723 177.584 -0.006 0.000 1.164 212 A CA 1.662 53.730 52.037 0.052 0.000 0.644 212 A CB -0.583 18.498 19.000 0.136 0.000 0.805 212 A HN 0.464 nan 8.150 nan 0.000 0.449 213 A N -1.842 120.932 122.820 -0.076 0.000 2.238 213 A HA 0.404 4.720 4.320 -0.007 0.000 0.208 213 A C 1.761 179.322 177.584 -0.040 0.000 1.177 213 A CA 1.198 53.184 52.037 -0.085 0.000 0.804 213 A CB -0.873 18.031 19.000 -0.160 0.000 0.823 213 A HN 1.863 nan 8.150 nan 0.000 0.482 214 G N -1.846 106.946 108.800 -0.015 0.000 2.141 214 G HA2 0.101 4.057 3.960 -0.007 0.000 0.242 214 G HA3 0.101 4.057 3.960 -0.007 0.000 0.242 214 G C 0.454 175.364 174.900 0.017 0.000 0.982 214 G CA 0.246 45.350 45.100 0.007 0.000 0.662 214 G HN 1.620 nan 8.290 nan 0.000 0.527 215 A N -0.125 122.702 122.820 0.012 0.000 2.561 215 A HA 0.660 4.976 4.320 -0.007 0.000 0.234 215 A C 1.697 179.307 177.584 0.045 0.000 1.055 215 A CA 1.200 53.264 52.037 0.045 0.000 0.756 215 A CB 0.374 19.407 19.000 0.053 0.000 0.986 215 A HN 1.830 nan 8.150 nan 0.000 0.505 216 A N 2.755 125.608 122.820 0.056 0.000 2.021 216 A HA 0.202 4.518 4.320 -0.007 0.000 0.216 216 A C 1.166 178.774 177.584 0.040 0.000 1.163 216 A CA 0.739 52.802 52.037 0.043 0.000 0.676 216 A CB 0.096 19.121 19.000 0.042 0.000 0.818 216 A HN 0.759 nan 8.150 nan 0.000 0.453 217 R N -0.848 119.683 120.500 0.052 0.000 2.574 217 R HA 0.657 4.993 4.340 -0.007 0.000 0.288 217 R C -1.827 174.505 176.300 0.053 0.000 1.004 217 R CA -0.321 55.805 56.100 0.043 0.000 0.895 217 R CB 1.783 32.107 30.300 0.040 0.000 1.191 217 R HN 0.218 nan 8.270 nan 0.000 0.444 218 I N 4.819 125.408 120.570 0.033 0.000 2.503 218 I HA 0.338 4.504 4.170 -0.007 0.000 0.282 218 I C -0.461 175.656 176.117 0.000 0.000 1.059 218 I CA -0.478 60.843 61.300 0.035 0.000 1.081 218 I CB 1.766 39.780 38.000 0.024 0.000 1.210 218 I HN 0.437 nan 8.210 nan 0.000 0.450 219 I N 5.406 125.973 120.570 -0.004 0.000 2.301 219 I HA 0.347 4.513 4.170 -0.007 0.000 0.292 219 I C 1.014 177.072 176.117 -0.099 0.000 1.046 219 I CA -0.174 61.086 61.300 -0.068 0.000 1.282 219 I CB 1.078 39.032 38.000 -0.077 0.000 1.409 219 I HN 0.589 nan 8.210 nan 0.000 0.484 220 G N 5.631 114.348 108.800 -0.138 0.000 2.395 220 G HA2 0.532 4.488 3.960 -0.007 0.000 0.283 220 G HA3 0.532 4.488 3.960 -0.007 0.000 0.283 220 G C -0.626 174.149 174.900 -0.209 0.000 1.178 220 G CA -0.249 44.776 45.100 -0.125 0.000 0.837 220 G HN 0.370 nan 8.290 nan 0.000 0.518 221 V N 2.742 122.553 119.914 -0.171 0.000 2.483 221 V HA 0.555 4.671 4.120 -0.007 0.000 0.297 221 V C -0.868 175.257 176.094 0.050 0.000 1.027 221 V CA -0.710 61.474 62.300 -0.194 0.000 0.855 221 V CB 1.732 33.175 31.823 -0.632 0.000 0.995 221 V HN 0.824 nan 8.190 nan 0.000 0.424 222 D N 2.528 123.078 120.400 0.250 0.000 2.717 222 D HA 0.343 4.979 4.640 -0.007 0.000 0.223 222 D C 0.530 176.968 176.300 0.231 0.000 1.240 222 D CA -0.467 53.690 54.000 0.260 0.000 0.801 222 D CB 2.540 43.516 40.800 0.293 0.000 1.556 222 D HN 0.498 nan 8.370 nan 0.000 0.462 223 I N -0.337 120.311 120.570 0.130 0.000 3.251 223 I HA 0.193 4.359 4.170 -0.007 0.000 0.277 223 I C 0.554 176.663 176.117 -0.014 0.000 1.268 223 I CA 0.116 61.465 61.300 0.081 0.000 1.449 223 I CB -0.054 37.994 38.000 0.080 0.000 1.083 223 I HN -0.033 nan 8.210 nan 0.000 0.464 224 N N 3.164 121.822 118.700 -0.069 0.000 2.589 224 N HA 0.091 4.827 4.740 -0.007 0.000 0.232 224 N C 0.970 176.224 175.510 -0.427 0.000 1.015 224 N CA -0.384 52.570 53.050 -0.160 0.000 0.931 224 N CB 0.918 39.358 38.487 -0.079 0.000 1.150 224 N HN 0.394 nan 8.380 nan 0.000 0.512 225 K N 1.546 121.603 120.400 -0.571 0.000 2.360 225 K HA -0.093 4.223 4.320 -0.007 0.000 0.201 225 K C -0.172 175.994 176.600 -0.724 0.000 1.046 225 K CA 1.000 56.646 56.287 -1.068 0.000 0.945 225 K CB 0.257 32.439 32.500 -0.530 0.000 0.750 225 K HN 0.222 nan 8.250 nan 0.000 0.464 226 D N 1.338 121.527 120.400 -0.352 0.000 2.348 226 D HA -0.037 4.599 4.640 -0.007 0.000 0.216 226 D C 1.150 177.382 176.300 -0.112 0.000 0.970 226 D CA 0.654 54.550 54.000 -0.173 0.000 0.889 226 D CB 0.223 40.966 40.800 -0.095 0.000 0.912 226 D HN 0.210 nan 8.370 nan 0.000 0.524 227 K N -0.074 120.230 120.400 -0.159 0.000 2.459 227 K HA 0.032 4.348 4.320 -0.007 0.000 0.193 227 K C 1.388 178.107 176.600 0.198 0.000 1.030 227 K CA 0.039 56.339 56.287 0.022 0.000 1.026 227 K CB -0.029 32.508 32.500 0.062 0.000 0.809 227 K HN 0.166 nan 8.250 nan 0.000 0.504 228 F N 1.425 121.391 119.950 0.028 0.000 2.206 228 F HA -0.005 4.518 4.527 -0.006 0.000 0.298 228 F C 2.428 178.243 175.800 0.024 0.000 1.090 228 F CA 0.209 58.224 58.000 0.025 0.000 1.323 228 F CB -1.283 37.731 39.000 0.023 0.000 1.028 228 F HN -0.026 nan 8.300 nan 0.000 0.492 229 A N 0.044 122.994 122.820 0.217 0.000 1.902 229 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 229 A C 2.243 179.887 177.584 0.101 0.000 1.181 229 A CA 2.063 54.178 52.037 0.129 0.000 0.623 229 A CB -0.644 18.407 19.000 0.086 0.000 0.818 229 A HN 0.229 nan 8.150 nan 0.000 0.443 230 K N 0.214 120.673 120.400 0.099 0.000 2.097 230 K HA 0.091 4.407 4.320 -0.007 0.000 0.205 230 K C 1.940 178.593 176.600 0.088 0.000 1.050 230 K CA 1.517 57.853 56.287 0.082 0.000 0.938 230 K CB -0.571 31.974 32.500 0.076 0.000 0.718 230 K HN 0.302 nan 8.250 nan 0.000 0.442 231 A N 0.989 123.875 122.820 0.110 0.000 1.908 231 A HA -0.193 4.123 4.320 -0.007 0.000 0.218 231 A C 1.959 179.579 177.584 0.060 0.000 1.181 231 A CA 1.927 54.018 52.037 0.089 0.000 0.627 231 A CB -0.462 18.604 19.000 0.110 0.000 0.818 231 A HN 0.382 nan 8.150 nan 0.000 0.445 232 K N -0.607 119.829 120.400 0.060 0.000 2.097 232 K HA -0.161 4.155 4.320 -0.007 0.000 0.205 232 K C 2.108 178.735 176.600 0.044 0.000 1.050 232 K CA 1.347 57.657 56.287 0.039 0.000 0.938 232 K CB -0.138 32.386 32.500 0.039 0.000 0.718 232 K HN 0.724 nan 8.250 nan 0.000 0.442 233 E N 1.130 121.363 120.200 0.054 0.000 2.118 233 E HA -0.173 4.173 4.350 -0.007 0.000 0.195 233 E C 1.500 178.134 176.600 0.056 0.000 0.992 233 E CA 1.551 57.982 56.400 0.051 0.000 0.804 233 E CB 0.166 29.897 29.700 0.053 0.000 0.741 233 E HN 0.229 nan 8.360 nan 0.000 0.458 234 V N -3.667 116.286 119.914 0.064 0.000 3.596 234 V HA 0.487 4.603 4.120 -0.007 0.000 0.289 234 V C 1.065 177.198 176.094 0.065 0.000 1.336 234 V CA 0.567 62.912 62.300 0.075 0.000 1.137 234 V CB 0.435 32.314 31.823 0.092 0.000 0.966 234 V HN 0.340 nan 8.190 nan 0.000 0.428 235 G N -0.523 108.306 108.800 0.048 0.000 2.977 235 G HA2 0.116 4.072 3.960 -0.007 0.000 0.211 235 G HA3 0.116 4.072 3.960 -0.007 0.000 0.211 235 G C 0.452 175.364 174.900 0.021 0.000 0.994 235 G CA 0.009 45.131 45.100 0.036 0.000 0.795 235 G HN 1.302 nan 8.290 nan 0.000 0.518 236 A N 1.152 123.982 122.820 0.015 0.000 2.477 236 A HA 0.561 4.877 4.320 -0.007 0.000 0.246 236 A C 1.621 179.199 177.584 -0.010 0.000 1.078 236 A CA 1.578 53.611 52.037 -0.006 0.000 0.770 236 A CB 0.301 19.286 19.000 -0.025 0.000 1.011 236 A HN 1.239 nan 8.150 nan 0.000 0.494 237 T N -0.417 114.128 114.554 -0.015 0.000 3.057 237 T HA 0.270 4.616 4.350 -0.007 0.000 0.254 237 T C 0.373 175.053 174.700 -0.033 0.000 1.094 237 T CA 0.866 62.958 62.100 -0.013 0.000 1.088 237 T CB -0.115 68.752 68.868 -0.002 0.000 0.934 237 T HN 0.741 nan 8.240 nan 0.000 0.497 238 E N -1.048 119.113 120.200 -0.066 0.000 2.388 238 E HA 0.544 4.890 4.350 -0.007 0.000 0.280 238 E C -1.793 174.684 176.600 -0.206 0.000 1.019 238 E CA -0.992 55.343 56.400 -0.107 0.000 0.806 238 E CB 2.125 31.775 29.700 -0.084 0.000 1.246 238 E HN 0.131 nan 8.360 nan 0.000 0.443 239 C N 1.357 120.456 119.300 -0.336 0.000 2.626 239 C HA 0.752 5.208 4.460 -0.007 0.000 0.310 239 C C -0.735 173.873 174.990 -0.636 0.000 1.191 239 C CA -0.676 57.934 59.018 -0.680 0.000 1.517 239 C CB 1.212 28.113 27.740 -1.399 0.000 2.102 239 C HN 0.525 nan 8.230 nan 0.000 0.479 240 V N 1.139 120.744 119.914 -0.515 0.000 2.709 240 V HA 0.689 4.805 4.120 -0.007 0.000 0.308 240 V C -0.917 175.240 176.094 0.104 0.000 1.062 240 V CA -0.428 61.804 62.300 -0.113 0.000 0.901 240 V CB 1.905 33.696 31.823 -0.054 0.000 1.003 240 V HN 0.826 nan 8.190 nan 0.000 0.425 241 N N 4.484 123.417 118.700 0.388 0.000 2.444 241 N HA 0.534 5.270 4.740 -0.007 0.000 0.262 241 N C -1.947 173.766 175.510 0.339 0.000 0.974 241 N CA -2.323 50.975 53.050 0.415 0.000 0.933 241 N CB 2.132 40.854 38.487 0.393 0.000 1.137 241 N HN 0.395 nan 8.380 nan 0.000 0.498 242 P HA -0.130 nan 4.420 nan 0.000 0.218 242 P C 0.559 178.007 177.300 0.246 0.000 1.146 242 P CA 1.405 64.636 63.100 0.219 0.000 0.813 242 P CB 0.335 32.118 31.700 0.138 0.000 0.778 243 Q N -1.103 118.807 119.800 0.184 0.000 2.436 243 Q HA -0.096 4.240 4.340 -0.007 0.000 0.209 243 Q C 0.967 177.025 176.000 0.096 0.000 0.965 243 Q CA 0.747 56.624 55.803 0.123 0.000 0.910 243 Q CB -0.328 28.459 28.738 0.082 0.000 0.980 243 Q HN 0.307 nan 8.270 nan 0.000 0.491 244 D N -0.831 119.628 120.400 0.098 0.000 2.349 244 D HA -0.001 4.635 4.640 -0.007 0.000 0.215 244 D C -0.472 175.671 176.300 -0.263 0.000 1.016 244 D CA 0.587 54.523 54.000 -0.106 0.000 0.870 244 D CB 0.273 40.942 40.800 -0.219 0.000 0.917 244 D HN 0.163 nan 8.370 nan 0.000 0.524 245 Y N 0.012 120.331 120.300 0.032 0.000 2.528 245 Y HA 0.304 4.851 4.550 -0.006 0.000 0.335 245 Y C 1.543 177.456 175.900 0.023 0.000 1.093 245 Y CA -0.799 57.316 58.100 0.024 0.000 1.134 245 Y CB 1.593 40.066 38.460 0.022 0.000 1.253 245 Y HN -0.414 nan 8.280 nan 0.000 0.478 246 K N 0.709 121.209 120.400 0.167 0.000 2.361 246 K HA 0.099 4.415 4.320 -0.007 0.000 0.196 246 K C -0.177 176.485 176.600 0.104 0.000 1.039 246 K CA 0.585 56.933 56.287 0.103 0.000 1.001 246 K CB 0.290 32.828 32.500 0.064 0.000 0.795 246 K HN 0.493 nan 8.250 nan 0.000 0.495 247 K N 1.219 121.696 120.400 0.127 0.000 2.123 247 K HA 0.283 4.599 4.320 -0.007 0.000 0.248 247 K C -2.666 173.968 176.600 0.057 0.000 0.969 247 K CA -2.326 54.005 56.287 0.073 0.000 0.882 247 K CB 1.007 33.537 32.500 0.049 0.000 1.080 247 K HN -0.240 nan 8.250 nan 0.000 0.441 248 P HA -0.033 nan 4.420 nan 0.000 0.267 248 P C 0.510 177.806 177.300 -0.007 0.000 1.200 248 P CA -0.116 62.999 63.100 0.026 0.000 0.772 248 P CB 0.405 32.116 31.700 0.018 0.000 0.855 249 I N 2.419 122.994 120.570 0.008 0.000 2.335 249 I HA -0.269 3.897 4.170 -0.007 0.000 0.251 249 I C 2.080 178.186 176.117 -0.018 0.000 1.129 249 I CA 1.594 62.868 61.300 -0.043 0.000 1.402 249 I CB -0.689 37.336 38.000 0.042 0.000 1.069 249 I HN 0.374 nan 8.210 nan 0.000 0.424 250 Q N 0.216 120.041 119.800 0.041 0.000 2.167 250 Q HA -0.275 4.061 4.340 -0.007 0.000 0.202 250 Q C 1.991 177.973 176.000 -0.029 0.000 0.970 250 Q CA 1.978 57.797 55.803 0.027 0.000 0.855 250 Q CB -0.889 27.850 28.738 0.002 0.000 0.911 250 Q HN 0.743 nan 8.270 nan 0.000 0.438 251 E N 0.797 120.972 120.200 -0.041 0.000 2.072 251 E HA -0.111 4.235 4.350 -0.007 0.000 0.191 251 E C 2.127 178.682 176.600 -0.076 0.000 0.985 251 E CA 1.057 57.427 56.400 -0.050 0.000 0.801 251 E CB 0.221 29.901 29.700 -0.033 0.000 0.750 251 E HN 0.218 nan 8.360 nan 0.000 0.452 252 V N 1.387 121.224 119.914 -0.129 0.000 2.287 252 V HA -0.286 3.830 4.120 -0.007 0.000 0.248 252 V C 2.448 178.441 176.094 -0.169 0.000 1.053 252 V CA 1.634 63.805 62.300 -0.214 0.000 1.027 252 V CB -0.463 31.054 31.823 -0.509 0.000 0.646 252 V HN 0.341 nan 8.190 nan 0.000 0.447 253 L N -0.518 120.619 121.223 -0.143 0.000 2.093 253 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 253 L C 2.614 179.447 176.870 -0.062 0.000 1.085 253 L CA 1.822 56.605 54.840 -0.096 0.000 0.755 253 L CB -0.986 41.041 42.059 -0.054 0.000 0.904 253 L HN 0.337 nan 8.230 nan 0.000 0.435 254 T N -0.204 114.314 114.554 -0.059 0.000 2.746 254 T HA -0.196 4.150 4.350 -0.007 0.000 0.267 254 T C 1.690 176.361 174.700 -0.049 0.000 1.039 254 T CA 1.728 63.794 62.100 -0.057 0.000 1.142 254 T CB -0.207 68.624 68.868 -0.062 0.000 0.866 254 T HN 0.593 nan 8.240 nan 0.000 0.444 255 E N 1.265 121.436 120.200 -0.048 0.000 2.072 255 E HA -0.103 4.243 4.350 -0.007 0.000 0.191 255 E C 2.141 178.725 176.600 -0.028 0.000 0.985 255 E CA 1.074 57.454 56.400 -0.033 0.000 0.801 255 E CB -0.526 29.158 29.700 -0.028 0.000 0.750 255 E HN 0.404 nan 8.360 nan 0.000 0.452 256 M N 1.593 121.170 119.600 -0.039 0.000 2.202 256 M HA -0.104 4.372 4.480 -0.007 0.000 0.262 256 M C 1.950 178.239 176.300 -0.018 0.000 1.063 256 M CA 1.868 57.151 55.300 -0.029 0.000 1.097 256 M CB -0.168 32.404 32.600 -0.046 0.000 1.382 256 M HN 0.236 nan 8.290 nan 0.000 0.413 257 S N -0.935 114.752 115.700 -0.022 0.000 2.597 257 S HA 0.138 4.604 4.470 -0.007 0.000 0.224 257 S C 0.354 174.949 174.600 -0.008 0.000 0.955 257 S CA -0.445 57.749 58.200 -0.009 0.000 0.933 257 S CB -0.372 62.822 63.200 -0.011 0.000 0.788 257 S HN 0.495 nan 8.310 nan 0.000 0.488 258 N N 1.321 120.014 118.700 -0.012 0.000 2.740 258 N HA -0.173 4.563 4.740 -0.007 0.000 0.248 258 N C 0.705 176.204 175.510 -0.018 0.000 1.062 258 N CA 1.031 54.075 53.050 -0.010 0.000 0.704 258 N CB -1.631 36.858 38.487 0.002 0.000 0.968 258 N HN 1.007 nan 8.380 nan 0.000 0.547 259 G N -2.055 106.723 108.800 -0.037 0.000 2.273 259 G HA2 0.335 4.291 3.960 -0.007 0.000 0.162 259 G HA3 0.335 4.291 3.960 -0.007 0.000 0.162 259 G C 0.278 175.118 174.900 -0.100 0.000 1.006 259 G CA 0.392 45.455 45.100 -0.062 0.000 0.704 259 G HN 1.418 nan 8.290 nan 0.000 0.487 260 G N -1.688 107.061 108.800 -0.085 0.000 2.528 260 G HA2 0.494 4.450 3.960 -0.007 0.000 0.681 260 G HA3 0.494 4.450 3.960 -0.007 0.000 0.681 260 G C -0.046 174.802 174.900 -0.087 0.000 1.340 260 G CA 0.143 45.176 45.100 -0.111 0.000 0.855 260 G HN 1.876 nan 8.290 nan 0.000 0.649 261 V N -0.871 119.001 119.914 -0.070 0.000 3.083 261 V HA 0.626 4.742 4.120 -0.007 0.000 0.306 261 V C 1.079 177.125 176.094 -0.080 0.000 1.077 261 V CA 0.577 62.861 62.300 -0.028 0.000 1.073 261 V CB 1.632 33.471 31.823 0.025 0.000 1.081 261 V HN 0.713 nan 8.190 nan 0.000 0.474 262 D N 0.795 121.158 120.400 -0.062 0.000 2.149 262 D HA 0.084 4.720 4.640 -0.007 0.000 0.201 262 D C -0.137 175.712 176.300 -0.752 0.000 0.972 262 D CA 1.893 55.704 54.000 -0.316 0.000 0.835 262 D CB 0.112 40.743 40.800 -0.282 0.000 0.966 262 D HN 0.563 nan 8.370 nan 0.000 0.476 263 F N -0.085 119.872 119.950 0.011 0.000 2.574 263 F HA 0.232 4.757 4.527 -0.003 0.000 0.313 263 F C -0.065 175.644 175.800 -0.151 0.000 1.130 263 F CA -1.012 56.921 58.000 -0.112 0.000 0.936 263 F CB 2.055 41.035 39.000 -0.034 0.000 1.219 263 F HN -0.327 nan 8.300 nan 0.000 0.445 264 S N 1.583 117.174 115.700 -0.183 0.000 2.568 264 S HA 0.890 5.356 4.470 -0.007 0.000 0.293 264 S C -1.400 172.958 174.600 -0.403 0.000 1.089 264 S CA -0.722 57.437 58.200 -0.069 0.000 0.945 264 S CB 1.875 65.108 63.200 0.055 0.000 1.077 264 S HN 0.318 nan 8.310 nan 0.000 0.485 265 F N 0.504 120.585 119.950 0.218 0.000 2.539 265 F HA 0.494 5.018 4.527 -0.005 0.000 0.318 265 F C 0.168 176.076 175.800 0.180 0.000 1.135 265 F CA -0.656 57.446 58.000 0.169 0.000 0.915 265 F CB 1.891 40.974 39.000 0.137 0.000 1.176 265 F HN 0.605 nan 8.300 nan 0.000 0.440 266 E N 2.990 123.330 120.200 0.233 0.000 2.115 266 E HA 0.422 4.768 4.350 -0.007 0.000 0.282 266 E C -0.918 175.805 176.600 0.206 0.000 0.987 266 E CA -0.160 56.329 56.400 0.148 0.000 0.797 266 E CB 1.581 31.293 29.700 0.020 0.000 1.086 266 E HN 0.521 nan 8.360 nan 0.000 0.397 267 V N 6.721 126.778 119.914 0.238 0.000 2.727 267 V HA 0.240 4.356 4.120 -0.007 0.000 0.336 267 V C 0.748 176.950 176.094 0.181 0.000 1.228 267 V CA -0.084 62.332 62.300 0.194 0.000 1.270 267 V CB -0.372 31.558 31.823 0.179 0.000 1.486 267 V HN 0.625 nan 8.190 nan 0.000 0.638 268 I N 0.479 121.154 120.570 0.175 0.000 3.746 268 I HA 0.566 4.732 4.170 -0.007 0.000 0.262 268 I C 1.587 177.802 176.117 0.163 0.000 1.153 268 I CA 0.757 62.158 61.300 0.169 0.000 1.395 268 I CB 0.693 38.799 38.000 0.178 0.000 1.589 268 I HN 0.461 nan 8.210 nan 0.000 0.441 269 G N 2.371 111.249 108.800 0.130 0.000 2.245 269 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.130 269 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.130 269 G C -0.223 174.713 174.900 0.061 0.000 1.040 269 G CA -0.663 44.495 45.100 0.097 0.000 0.713 269 G HN 0.208 nan 8.290 nan 0.000 0.488 270 R N -0.650 119.888 120.500 0.063 0.000 2.686 270 R HA 0.637 4.973 4.340 -0.007 0.000 0.286 270 R C 1.455 177.777 176.300 0.038 0.000 0.969 270 R CA -0.983 55.146 56.100 0.050 0.000 0.898 270 R CB 1.381 31.721 30.300 0.068 0.000 1.183 270 R HN 0.076 nan 8.270 nan 0.000 0.456 271 L N 1.603 122.845 121.223 0.031 0.000 2.056 271 L HA -0.216 4.120 4.340 -0.007 0.000 0.207 271 L C 2.025 178.918 176.870 0.038 0.000 1.078 271 L CA 1.467 56.329 54.840 0.037 0.000 0.749 271 L CB -0.393 41.685 42.059 0.031 0.000 0.901 271 L HN 0.781 nan 8.230 nan 0.000 0.433 272 D N -0.428 119.991 120.400 0.032 0.000 2.178 272 D HA -0.186 4.450 4.640 -0.007 0.000 0.202 272 D C 1.824 178.123 176.300 -0.003 0.000 0.974 272 D CA 1.946 55.960 54.000 0.023 0.000 0.841 272 D CB -0.448 40.373 40.800 0.036 0.000 0.953 272 D HN 0.406 nan 8.370 nan 0.000 0.478 273 T N -1.484 113.068 114.554 -0.003 0.000 2.985 273 T HA 0.013 4.359 4.350 -0.007 0.000 0.266 273 T C 2.303 176.860 174.700 -0.238 0.000 1.076 273 T CA 0.467 62.503 62.100 -0.108 0.000 1.135 273 T CB -0.357 68.528 68.868 0.028 0.000 0.890 273 T HN 0.061 nan 8.240 nan 0.000 0.480 274 M N 0.940 120.503 119.600 -0.062 0.000 2.117 274 M HA -0.039 4.437 4.480 -0.007 0.000 0.262 274 M C 2.426 178.741 176.300 0.024 0.000 1.065 274 M CA 1.266 56.589 55.300 0.038 0.000 1.114 274 M CB -0.559 32.142 32.600 0.169 0.000 1.361 274 M HN 0.145 nan 8.290 nan 0.000 0.408 275 V N 0.188 120.095 119.914 -0.011 0.000 2.358 275 V HA -0.198 3.918 4.120 -0.007 0.000 0.246 275 V C 2.613 178.582 176.094 -0.209 0.000 1.047 275 V CA 1.895 64.124 62.300 -0.118 0.000 1.035 275 V CB -1.197 30.595 31.823 -0.052 0.000 0.658 275 V HN 0.503 nan 8.190 nan 0.000 0.452 276 A N 0.099 122.806 122.820 -0.187 0.000 1.933 276 A HA -0.083 4.233 4.320 -0.007 0.000 0.218 276 A C 2.415 179.828 177.584 -0.285 0.000 1.175 276 A CA 1.976 53.910 52.037 -0.172 0.000 0.628 276 A CB -0.720 18.248 19.000 -0.052 0.000 0.814 276 A HN 0.553 nan 8.150 nan 0.000 0.444 277 A N -0.474 121.978 122.820 -0.612 0.000 1.902 277 A HA -0.017 4.299 4.320 -0.007 0.000 0.217 277 A C 2.128 179.526 177.584 -0.309 0.000 1.181 277 A CA 1.691 53.376 52.037 -0.586 0.000 0.623 277 A CB -0.587 17.975 19.000 -0.730 0.000 0.818 277 A HN 0.702 nan 8.150 nan 0.000 0.443 278 L N -0.266 120.720 121.223 -0.395 0.000 2.017 278 L HA -0.091 4.245 4.340 -0.007 0.000 0.208 278 L C 2.552 179.189 176.870 -0.388 0.000 1.073 278 L CA 2.597 57.113 54.840 -0.541 0.000 0.745 278 L CB -0.764 40.646 42.059 -1.083 0.000 0.894 278 L HN 0.320 nan 8.230 nan 0.000 0.432 279 S N -1.231 114.280 115.700 -0.316 0.000 2.399 279 S HA -0.221 4.245 4.470 -0.007 0.000 0.231 279 S C 2.249 176.753 174.600 -0.159 0.000 1.022 279 S CA 1.287 59.353 58.200 -0.222 0.000 0.983 279 S CB -0.848 62.252 63.200 -0.168 0.000 0.803 279 S HN 0.792 nan 8.310 nan 0.000 0.480 280 C N 1.257 120.493 119.300 -0.106 0.000 2.522 280 C HA 0.423 4.879 4.460 -0.007 0.000 0.271 280 C C 1.262 176.202 174.990 -0.082 0.000 1.425 280 C CA -1.476 57.513 59.018 -0.049 0.000 1.751 280 C CB -2.419 25.365 27.740 0.074 0.000 1.775 280 C HN 0.543 nan 8.230 nan 0.000 0.557 281 C N 1.783 120.998 119.300 -0.142 0.000 2.443 281 C HA 0.355 4.811 4.460 -0.007 0.000 0.369 281 C C 0.613 175.459 174.990 -0.239 0.000 1.241 281 C CA -0.234 58.678 59.018 -0.177 0.000 2.413 281 C CB 0.333 27.944 27.740 -0.215 0.000 2.451 281 C HN 0.603 nan 8.230 nan 0.000 0.595 282 Q N 1.811 121.422 119.800 -0.315 0.000 2.286 282 Q HA -0.045 4.291 4.340 -0.007 0.000 0.290 282 Q C 1.313 177.048 176.000 -0.442 0.000 1.049 282 Q CA 0.660 56.183 55.803 -0.467 0.000 0.923 282 Q CB 0.545 28.778 28.738 -0.841 0.000 1.183 282 Q HN 0.961 nan 8.270 nan 0.000 0.383 283 E N 3.031 123.025 120.200 -0.344 0.000 2.265 283 E HA -0.163 4.183 4.350 -0.007 0.000 0.196 283 E C 0.907 177.364 176.600 -0.239 0.000 0.996 283 E CA 1.234 57.482 56.400 -0.252 0.000 0.832 283 E CB 0.050 29.639 29.700 -0.185 0.000 0.756 283 E HN 0.567 nan 8.360 nan 0.000 0.491 284 A N 0.571 123.209 122.820 -0.304 0.000 2.014 284 A HA 0.067 4.383 4.320 -0.007 0.000 0.210 284 A C 1.222 178.748 177.584 -0.096 0.000 1.188 284 A CA 0.543 52.478 52.037 -0.171 0.000 0.731 284 A CB -0.161 18.777 19.000 -0.103 0.000 0.858 284 A HN 0.523 nan 8.150 nan 0.000 0.464 285 Y N -2.520 117.716 120.300 -0.106 0.000 2.672 285 Y HA 0.549 5.093 4.550 -0.011 0.000 0.252 285 Y C 0.679 176.465 175.900 -0.191 0.000 1.132 285 Y CA -1.259 56.767 58.100 -0.124 0.000 1.228 285 Y CB -0.875 37.518 38.460 -0.111 0.000 1.310 285 Y HN 0.091 nan 8.280 nan 0.000 0.549 286 G N 1.155 109.803 108.800 -0.254 0.000 2.594 286 G HA2 0.453 4.409 3.960 -0.007 0.000 0.243 286 G HA3 0.453 4.409 3.960 -0.007 0.000 0.243 286 G C -1.083 173.696 174.900 -0.201 0.000 1.229 286 G CA -0.196 44.750 45.100 -0.257 0.000 0.843 286 G HN 0.115 nan 8.290 nan 0.000 0.578 287 V N 0.346 120.116 119.914 -0.240 0.000 2.531 287 V HA 0.563 4.679 4.120 -0.007 0.000 0.301 287 V C -0.067 175.958 176.094 -0.115 0.000 1.034 287 V CA -0.706 61.526 62.300 -0.112 0.000 0.865 287 V CB 1.745 33.575 31.823 0.011 0.000 0.995 287 V HN 0.796 nan 8.190 nan 0.000 0.424 288 S N 3.560 119.221 115.700 -0.066 0.000 2.519 288 S HA 0.720 5.186 4.470 -0.007 0.000 0.309 288 S C -1.110 173.526 174.600 0.060 0.000 1.100 288 S CA -0.459 57.698 58.200 -0.072 0.000 1.059 288 S CB 1.689 64.822 63.200 -0.111 0.000 1.008 288 S HN 0.649 nan 8.310 nan 0.000 0.478 289 V N 7.127 126.993 119.914 -0.080 0.000 2.417 289 V HA 0.570 4.686 4.120 -0.007 0.000 0.291 289 V C -0.627 175.528 176.094 0.102 0.000 1.024 289 V CA -0.852 61.462 62.300 0.022 0.000 0.861 289 V CB 1.296 33.136 31.823 0.029 0.000 0.985 289 V HN 0.899 nan 8.190 nan 0.000 0.436 290 I N 7.060 127.673 120.570 0.072 0.000 2.337 290 I HA 0.240 4.406 4.170 -0.007 0.000 0.291 290 I C 0.639 176.799 176.117 0.072 0.000 1.046 290 I CA -0.030 61.303 61.300 0.055 0.000 1.324 290 I CB 1.492 39.454 38.000 -0.064 0.000 1.409 290 I HN 0.442 nan 8.210 nan 0.000 0.494 291 V N 5.214 125.199 119.914 0.119 0.000 3.151 291 V HA 0.164 4.280 4.120 -0.007 0.000 0.241 291 V C 1.338 177.500 176.094 0.113 0.000 1.173 291 V CA 0.278 62.652 62.300 0.124 0.000 1.154 291 V CB 0.088 32.005 31.823 0.157 0.000 0.898 291 V HN 0.842 nan 8.190 nan 0.000 0.473 292 G N 0.622 109.492 108.800 0.116 0.000 2.544 292 G HA2 0.349 4.305 3.960 -0.007 0.000 0.242 292 G HA3 0.349 4.305 3.960 -0.007 0.000 0.242 292 G C -0.438 174.514 174.900 0.088 0.000 1.247 292 G CA -0.008 45.165 45.100 0.121 0.000 0.840 292 G HN 0.089 nan 8.290 nan 0.000 0.578 293 V N 5.080 125.065 119.914 0.119 0.000 2.408 293 V HA 0.213 4.329 4.120 -0.007 0.000 0.267 293 V C -1.261 174.810 176.094 -0.039 0.000 1.047 293 V CA -1.105 61.222 62.300 0.045 0.000 0.937 293 V CB 1.209 33.095 31.823 0.104 0.000 0.999 293 V HN 0.690 nan 8.190 nan 0.000 0.472 294 P HA 0.270 nan 4.420 nan 0.000 0.274 294 P C -2.709 174.528 177.300 -0.104 0.000 1.237 294 P CA -1.616 61.448 63.100 -0.059 0.000 0.793 294 P CB 0.076 31.748 31.700 -0.047 0.000 0.977 295 P HA 0.106 nan 4.420 nan 0.000 0.271 295 P C -0.267 176.991 177.300 -0.069 0.000 1.216 295 P CA 0.230 63.274 63.100 -0.094 0.000 0.776 295 P CB 0.089 31.756 31.700 -0.054 0.000 0.881 296 D N 1.405 121.765 120.400 -0.066 0.000 2.443 296 D HA 0.039 4.675 4.640 -0.007 0.000 0.239 296 D C 0.004 176.285 176.300 -0.030 0.000 1.136 296 D CA 0.687 54.661 54.000 -0.043 0.000 0.879 296 D CB -0.004 40.775 40.800 -0.034 0.000 1.195 296 D HN 0.283 nan 8.370 nan 0.000 0.443 297 S N 1.126 116.810 115.700 -0.026 0.000 3.559 297 S HA -0.233 4.233 4.470 -0.007 0.000 0.369 297 S C -0.701 173.890 174.600 -0.017 0.000 0.987 297 S CA 0.504 58.693 58.200 -0.019 0.000 1.187 297 S CB -1.254 61.938 63.200 -0.015 0.000 0.914 297 S HN 0.603 nan 8.310 nan 0.000 0.480 298 Q N 0.295 120.083 119.800 -0.019 0.000 2.289 298 Q HA 0.421 4.757 4.340 -0.007 0.000 0.270 298 Q C -0.908 175.084 176.000 -0.013 0.000 1.038 298 Q CA -0.884 54.910 55.803 -0.014 0.000 0.812 298 Q CB 1.407 30.137 28.738 -0.012 0.000 1.300 298 Q HN 0.231 nan 8.270 nan 0.000 0.427 299 N N 1.669 120.365 118.700 -0.007 0.000 2.492 299 N HA 0.433 5.169 4.740 -0.007 0.000 0.289 299 N C -0.925 174.590 175.510 0.007 0.000 1.133 299 N CA -0.538 52.509 53.050 -0.005 0.000 0.961 299 N CB 1.344 39.828 38.487 -0.005 0.000 1.186 299 N HN 0.525 nan 8.380 nan 0.000 0.493 300 L N 0.325 121.557 121.223 0.015 0.000 2.350 300 L HA 0.378 4.714 4.340 -0.007 0.000 0.275 300 L C 0.130 177.032 176.870 0.054 0.000 1.099 300 L CA -0.146 54.720 54.840 0.044 0.000 0.808 300 L CB 0.966 43.061 42.059 0.061 0.000 1.149 300 L HN 0.411 nan 8.230 nan 0.000 0.442 301 S N 5.389 121.121 115.700 0.054 0.000 2.449 301 S HA 0.805 5.271 4.470 -0.007 0.000 0.310 301 S C -0.553 174.077 174.600 0.050 0.000 1.096 301 S CA -0.761 57.465 58.200 0.044 0.000 1.095 301 S CB 0.920 64.135 63.200 0.025 0.000 1.007 301 S HN 0.594 nan 8.310 nan 0.000 0.474 302 M N 3.078 122.709 119.600 0.050 0.000 2.578 302 M HA 0.586 5.062 4.480 -0.007 0.000 0.276 302 M C -1.143 175.158 176.300 0.002 0.000 1.245 302 M CA -0.856 54.457 55.300 0.021 0.000 0.871 302 M CB 0.945 33.571 32.600 0.043 0.000 1.722 302 M HN 0.378 nan 8.290 nan 0.000 0.473 303 N N 2.347 121.025 118.700 -0.036 0.000 2.408 303 N HA 0.456 5.192 4.740 -0.007 0.000 0.257 303 N C -2.012 173.470 175.510 -0.046 0.000 1.064 303 N CA -2.058 50.970 53.050 -0.037 0.000 0.952 303 N CB 1.022 39.479 38.487 -0.051 0.000 1.093 303 N HN 0.561 nan 8.380 nan 0.000 0.490 304 P HA -0.117 nan 4.420 nan 0.000 0.225 304 P C 1.259 178.538 177.300 -0.036 0.000 1.148 304 P CA 0.876 63.968 63.100 -0.013 0.000 0.779 304 P CB 0.188 31.892 31.700 0.007 0.000 0.780 305 M N -0.984 118.589 119.600 -0.045 0.000 2.446 305 M HA -0.052 4.424 4.480 -0.007 0.000 0.263 305 M C 2.087 178.339 176.300 -0.080 0.000 1.066 305 M CA 1.014 56.282 55.300 -0.053 0.000 1.087 305 M CB -1.380 31.190 32.600 -0.050 0.000 1.406 305 M HN 0.035 nan 8.290 nan 0.000 0.459 306 L N -0.642 120.515 121.223 -0.109 0.000 2.141 306 L HA -0.183 4.153 4.340 -0.007 0.000 0.209 306 L C 2.228 179.002 176.870 -0.159 0.000 1.094 306 L CA 0.859 55.602 54.840 -0.161 0.000 0.763 306 L CB -0.494 41.423 42.059 -0.237 0.000 0.908 306 L HN 0.274 nan 8.230 nan 0.000 0.437 307 L N -1.396 119.760 121.223 -0.112 0.000 2.202 307 L HA -0.112 4.224 4.340 -0.007 0.000 0.205 307 L C 2.355 179.196 176.870 -0.048 0.000 1.083 307 L CA 0.160 54.958 54.840 -0.070 0.000 0.790 307 L CB -0.293 41.766 42.059 -0.001 0.000 0.942 307 L HN 0.163 nan 8.230 nan 0.000 0.452 308 L N 0.303 121.500 121.223 -0.042 0.000 2.127 308 L HA -0.206 4.130 4.340 -0.007 0.000 0.211 308 L C 2.705 179.551 176.870 -0.040 0.000 1.089 308 L CA 1.997 56.818 54.840 -0.032 0.000 0.757 308 L CB -0.492 41.550 42.059 -0.028 0.000 0.899 308 L HN 0.359 nan 8.230 nan 0.000 0.434 309 S N -1.620 114.045 115.700 -0.059 0.000 2.447 309 S HA 0.143 4.609 4.470 -0.007 0.000 0.233 309 S C 1.587 176.149 174.600 -0.063 0.000 1.006 309 S CA 0.704 58.865 58.200 -0.065 0.000 0.957 309 S CB -0.159 62.988 63.200 -0.088 0.000 0.773 309 S HN 0.675 nan 8.310 nan 0.000 0.507 310 G N 0.380 109.143 108.800 -0.062 0.000 2.613 310 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.199 310 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.199 310 G C 0.062 174.926 174.900 -0.060 0.000 0.991 310 G CA -0.670 44.402 45.100 -0.046 0.000 0.756 310 G HN 0.433 nan 8.290 nan 0.000 0.515 311 R N 0.876 121.319 120.500 -0.096 0.000 2.734 311 R HA 0.463 4.799 4.340 -0.007 0.000 0.266 311 R C -0.343 175.927 176.300 -0.049 0.000 1.044 311 R CA 0.731 56.764 56.100 -0.112 0.000 1.128 311 R CB 0.363 30.555 30.300 -0.180 0.000 1.010 311 R HN 0.129 nan 8.270 nan 0.000 0.461 312 T N 1.982 116.520 114.554 -0.027 0.000 2.794 312 T HA 0.238 4.584 4.350 -0.007 0.000 0.280 312 T C -1.215 173.554 174.700 0.116 0.000 0.987 312 T CA -0.429 61.699 62.100 0.045 0.000 0.993 312 T CB 0.827 69.720 68.868 0.042 0.000 0.939 312 T HN 0.386 nan 8.240 nan 0.000 0.449 313 W N 5.464 126.732 121.300 -0.055 0.000 2.600 313 W HA 0.593 5.251 4.660 -0.003 0.000 0.325 313 W C -0.652 175.840 176.519 -0.046 0.000 1.034 313 W CA -1.604 55.704 57.345 -0.061 0.000 1.226 313 W CB 0.965 30.389 29.460 -0.061 0.000 1.379 313 W HN 0.681 nan 8.180 nan 0.000 0.466 314 K N 3.711 124.178 120.400 0.112 0.000 2.533 314 K HA 0.905 5.221 4.320 -0.007 0.000 0.272 314 K C -0.619 175.925 176.600 -0.094 0.000 0.985 314 K CA -0.959 55.304 56.287 -0.038 0.000 0.876 314 K CB 1.766 34.274 32.500 0.013 0.000 1.452 314 K HN 0.509 nan 8.250 nan 0.000 0.439 315 G N -0.316 108.418 108.800 -0.110 0.000 2.714 315 G HA2 0.842 4.798 3.960 -0.007 0.000 0.292 315 G HA3 0.842 4.798 3.960 -0.007 0.000 0.292 315 G C -1.554 173.329 174.900 -0.029 0.000 1.308 315 G CA -0.707 44.346 45.100 -0.079 0.000 0.964 315 G HN 0.823 nan 8.290 nan 0.000 0.484 316 A N -0.722 122.102 122.820 0.006 0.000 2.608 316 A HA 0.697 5.013 4.320 -0.007 0.000 0.292 316 A C -1.388 176.240 177.584 0.073 0.000 1.066 316 A CA -0.578 51.474 52.037 0.024 0.000 0.676 316 A CB 0.895 19.900 19.000 0.009 0.000 1.277 316 A HN 0.706 nan 8.150 nan 0.000 0.413 317 I N 0.715 121.349 120.570 0.105 0.000 2.460 317 I HA 0.479 4.645 4.170 -0.007 0.000 0.298 317 I C 0.345 176.647 176.117 0.309 0.000 0.989 317 I CA -0.406 61.021 61.300 0.213 0.000 1.173 317 I CB 1.193 39.317 38.000 0.206 0.000 1.338 317 I HN 0.777 nan 8.210 nan 0.000 0.456 318 F N 5.826 125.915 119.950 0.232 0.000 3.079 318 F HA -0.275 4.248 4.527 -0.007 0.000 0.274 318 F C 1.259 177.153 175.800 0.157 0.000 0.940 318 F CA 0.953 59.084 58.000 0.218 0.000 0.932 318 F CB -1.204 37.812 39.000 0.027 0.000 0.891 318 F HN 0.859 nan 8.300 nan 0.000 0.722 319 G N -0.161 108.636 108.800 -0.005 0.000 2.203 319 G HA2 0.079 4.035 3.960 -0.007 0.000 0.263 319 G HA3 0.079 4.035 3.960 -0.007 0.000 0.263 319 G C 2.159 176.808 174.900 -0.419 0.000 1.012 319 G CA 1.133 46.090 45.100 -0.239 0.000 0.749 319 G HN 2.299 nan 8.290 nan 0.000 0.512 320 G N -2.103 106.590 108.800 -0.177 0.000 2.189 320 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.267 320 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.267 320 G C 0.382 175.200 174.900 -0.137 0.000 0.975 320 G CA 0.596 45.597 45.100 -0.166 0.000 0.644 320 G HN 1.204 nan 8.290 nan 0.000 0.537 321 F N 1.359 121.298 119.950 -0.019 0.000 2.443 321 F HA 0.438 4.962 4.527 -0.006 0.000 0.353 321 F C 1.274 177.152 175.800 0.130 0.000 1.101 321 F CA -0.326 57.682 58.000 0.014 0.000 1.226 321 F CB 0.801 39.723 39.000 -0.130 0.000 1.140 321 F HN -0.101 nan 8.300 nan 0.000 0.557 322 K N 2.093 122.671 120.400 0.296 0.000 2.338 322 K HA 0.078 4.394 4.320 -0.007 0.000 0.290 322 K C 1.184 177.912 176.600 0.214 0.000 1.069 322 K CA 0.113 56.514 56.287 0.190 0.000 0.941 322 K CB 0.728 33.306 32.500 0.131 0.000 1.023 322 K HN 0.810 nan 8.250 nan 0.000 0.477 323 S N 3.491 119.299 115.700 0.180 0.000 2.359 323 S HA -0.271 4.195 4.470 -0.007 0.000 0.223 323 S C 1.907 176.547 174.600 0.068 0.000 1.039 323 S CA 1.274 59.558 58.200 0.139 0.000 1.042 323 S CB -0.080 63.022 63.200 -0.164 0.000 0.915 323 S HN 0.657 nan 8.310 nan 0.000 0.439 324 K N 0.787 121.201 120.400 0.022 0.000 2.155 324 K HA -0.046 4.270 4.320 -0.007 0.000 0.203 324 K C 1.387 178.005 176.600 0.030 0.000 1.052 324 K CA 1.324 57.618 56.287 0.012 0.000 0.948 324 K CB -0.140 32.358 32.500 -0.004 0.000 0.728 324 K HN 0.315 nan 8.250 nan 0.000 0.448 325 D N -0.341 120.088 120.400 0.047 0.000 2.123 325 D HA -0.051 4.585 4.640 -0.007 0.000 0.200 325 D C 1.736 178.061 176.300 0.043 0.000 0.976 325 D CA 1.047 55.076 54.000 0.048 0.000 0.831 325 D CB 0.062 40.901 40.800 0.065 0.000 0.974 325 D HN 0.075 nan 8.370 nan 0.000 0.469 326 S N -0.213 115.519 115.700 0.052 0.000 2.406 326 S HA -0.024 4.442 4.470 -0.007 0.000 0.224 326 S C 2.291 176.837 174.600 -0.090 0.000 1.030 326 S CA 0.090 58.264 58.200 -0.042 0.000 0.958 326 S CB 0.062 63.195 63.200 -0.113 0.000 0.811 326 S HN 0.041 nan 8.310 nan 0.000 0.489 327 V N 3.070 122.985 119.914 0.002 0.000 2.332 327 V HA -0.113 4.003 4.120 -0.007 0.000 0.248 327 V C -0.836 175.266 176.094 0.014 0.000 1.055 327 V CA 1.811 64.125 62.300 0.023 0.000 1.038 327 V CB -1.573 30.300 31.823 0.084 0.000 0.651 327 V HN 0.341 nan 8.190 nan 0.000 0.450 328 P HA -0.113 nan 4.420 nan 0.000 0.217 328 P C 1.583 178.895 177.300 0.021 0.000 1.150 328 P CA 1.302 64.413 63.100 0.018 0.000 0.832 328 P CB -0.032 31.678 31.700 0.016 0.000 0.787 329 K N -0.564 119.843 120.400 0.011 0.000 2.097 329 K HA -0.054 4.262 4.320 -0.007 0.000 0.205 329 K C 2.046 178.673 176.600 0.045 0.000 1.050 329 K CA 1.082 57.383 56.287 0.023 0.000 0.938 329 K CB -0.682 31.830 32.500 0.020 0.000 0.718 329 K HN 0.156 nan 8.250 nan 0.000 0.442 330 L N 0.532 121.767 121.223 0.020 0.000 2.056 330 L HA -0.179 4.157 4.340 -0.007 0.000 0.207 330 L C 2.303 179.302 176.870 0.215 0.000 1.078 330 L CA 0.822 55.740 54.840 0.130 0.000 0.749 330 L CB -0.392 41.658 42.059 -0.015 0.000 0.901 330 L HN -0.024 nan 8.230 nan 0.000 0.433 331 V N -0.022 119.960 119.914 0.113 0.000 2.407 331 V HA -0.272 3.844 4.120 -0.007 0.000 0.248 331 V C 2.717 178.858 176.094 0.077 0.000 1.055 331 V CA 1.746 64.106 62.300 0.100 0.000 1.049 331 V CB -0.830 31.025 31.823 0.053 0.000 0.662 331 V HN 0.480 nan 8.190 nan 0.000 0.455 332 A N -0.217 122.630 122.820 0.045 0.000 1.933 332 A HA -0.230 4.086 4.320 -0.007 0.000 0.218 332 A C 1.968 179.534 177.584 -0.030 0.000 1.175 332 A CA 1.908 53.949 52.037 0.008 0.000 0.628 332 A CB -0.535 18.472 19.000 0.010 0.000 0.814 332 A HN 0.530 nan 8.150 nan 0.000 0.444 333 D N -1.065 119.335 120.400 -0.000 0.000 2.117 333 D HA -0.118 4.518 4.640 -0.007 0.000 0.198 333 D C 1.568 177.661 176.300 -0.345 0.000 0.982 333 D CA 1.126 55.093 54.000 -0.056 0.000 0.828 333 D CB -0.440 40.451 40.800 0.152 0.000 0.967 333 D HN 0.473 nan 8.370 nan 0.000 0.464 334 F N 1.176 120.712 119.950 -0.690 0.000 2.134 334 F HA -0.184 4.339 4.527 -0.007 0.000 0.299 334 F C 2.093 177.604 175.800 -0.480 0.000 1.097 334 F CA 1.162 58.575 58.000 -0.978 0.000 1.264 334 F CB -0.142 38.416 39.000 -0.736 0.000 1.001 334 F HN -0.180 nan 8.300 nan 0.000 0.479 335 M N 0.261 119.672 119.600 -0.314 0.000 2.279 335 M HA -0.057 4.419 4.480 -0.007 0.000 0.264 335 M C 2.176 178.283 176.300 -0.322 0.000 1.062 335 M CA 1.379 56.496 55.300 -0.305 0.000 1.099 335 M CB -1.916 30.624 32.600 -0.100 0.000 1.394 335 M HN 0.323 nan 8.290 nan 0.000 0.426 336 A N -0.381 122.270 122.820 -0.282 0.000 2.278 336 A HA 0.059 4.375 4.320 -0.007 0.000 0.212 336 A C 0.908 178.335 177.584 -0.261 0.000 1.213 336 A CA 0.106 52.013 52.037 -0.216 0.000 0.840 336 A CB -0.345 18.574 19.000 -0.135 0.000 0.866 336 A HN 0.552 nan 8.150 nan 0.000 0.489 337 K N -1.166 118.982 120.400 -0.421 0.000 3.192 337 K HA -0.194 4.122 4.320 -0.007 0.000 0.278 337 K C 0.496 176.924 176.600 -0.287 0.000 1.164 337 K CA 1.140 57.179 56.287 -0.414 0.000 0.816 337 K CB -1.425 30.903 32.500 -0.286 0.000 1.256 337 K HN 0.591 nan 8.250 nan 0.000 0.497 338 K N 0.013 120.234 120.400 -0.297 0.000 2.366 338 K HA -0.012 4.304 4.320 -0.007 0.000 0.198 338 K C 0.555 177.177 176.600 0.036 0.000 1.044 338 K CA 1.130 57.364 56.287 -0.089 0.000 0.973 338 K CB 0.017 32.524 32.500 0.012 0.000 0.767 338 K HN 0.351 nan 8.250 nan 0.000 0.475 339 F N -2.251 117.656 119.950 -0.073 0.000 2.741 339 F HA 0.654 5.177 4.527 -0.006 0.000 0.313 339 F C -1.720 174.046 175.800 -0.056 0.000 1.153 339 F CA -1.823 56.138 58.000 -0.065 0.000 0.931 339 F CB 0.840 39.739 39.000 -0.168 0.000 1.335 339 F HN -0.304 nan 8.300 nan 0.000 0.460 340 A N 1.330 124.297 122.820 0.245 0.000 2.365 340 A HA 0.801 5.117 4.320 -0.007 0.000 0.318 340 A C -0.693 177.023 177.584 0.221 0.000 1.091 340 A CA -0.713 51.442 52.037 0.197 0.000 0.763 340 A CB 1.400 20.471 19.000 0.120 0.000 1.248 340 A HN 0.980 nan 8.150 nan 0.000 0.442 341 L N 0.280 121.629 121.223 0.210 0.000 2.642 341 L HA 0.109 4.445 4.340 -0.007 0.000 0.233 341 L C 1.055 177.963 176.870 0.062 0.000 1.077 341 L CA 0.109 54.979 54.840 0.051 0.000 0.879 341 L CB -0.010 41.945 42.059 -0.173 0.000 1.151 341 L HN 0.673 nan 8.230 nan 0.000 0.495 342 D N 1.053 121.506 120.400 0.088 0.000 2.158 342 D HA -0.158 4.478 4.640 -0.007 0.000 0.197 342 D C -0.690 175.642 176.300 0.054 0.000 0.995 342 D CA 1.402 55.437 54.000 0.059 0.000 0.846 342 D CB -1.193 39.641 40.800 0.056 0.000 0.941 342 D HN 0.251 nan 8.370 nan 0.000 0.456 343 P HA -0.058 nan 4.420 nan 0.000 0.222 343 P C 1.415 178.757 177.300 0.070 0.000 1.147 343 P CA 0.753 63.894 63.100 0.068 0.000 0.790 343 P CB -0.020 31.732 31.700 0.087 0.000 0.780 344 L N -1.901 119.368 121.223 0.077 0.000 2.446 344 L HA 0.094 4.430 4.340 -0.007 0.000 0.219 344 L C 1.057 177.962 176.870 0.058 0.000 1.116 344 L CA 0.110 54.996 54.840 0.077 0.000 0.844 344 L CB -0.341 41.774 42.059 0.093 0.000 0.970 344 L HN -0.104 nan 8.230 nan 0.000 0.457 345 I N 0.767 121.361 120.570 0.041 0.000 2.291 345 I HA 0.014 4.180 4.170 -0.007 0.000 0.292 345 I C 1.271 177.395 176.117 0.012 0.000 1.064 345 I CA -0.006 61.312 61.300 0.030 0.000 1.269 345 I CB 1.249 39.259 38.000 0.016 0.000 1.418 345 I HN 0.105 nan 8.210 nan 0.000 0.485 346 T N 0.589 115.163 114.554 0.033 0.000 2.990 346 T HA 0.212 4.558 4.350 -0.007 0.000 0.250 346 T C 0.336 174.842 174.700 -0.324 0.000 1.041 346 T CA 0.217 62.268 62.100 -0.082 0.000 1.010 346 T CB 0.020 68.910 68.868 0.036 0.000 1.003 346 T HN 0.519 nan 8.240 nan 0.000 0.499 347 H N 0.333 119.394 119.070 -0.015 0.000 2.996 347 H HA 0.642 5.194 4.556 -0.007 0.000 0.368 347 H C -1.204 174.108 175.328 -0.026 0.000 1.185 347 H CA -1.020 55.014 56.048 -0.022 0.000 1.160 347 H CB 2.308 32.052 29.762 -0.031 0.000 1.820 347 H HN 0.238 nan 8.280 nan 0.000 0.547 348 V N 1.080 121.045 119.914 0.085 0.000 2.638 348 V HA 0.773 4.889 4.120 -0.007 0.000 0.306 348 V C -1.056 175.053 176.094 0.025 0.000 1.052 348 V CA -0.626 61.696 62.300 0.035 0.000 0.885 348 V CB 1.446 33.277 31.823 0.013 0.000 0.999 348 V HN 0.592 nan 8.190 nan 0.000 0.424 349 L N 4.792 126.013 121.223 -0.004 0.000 2.424 349 L HA 0.685 5.021 4.340 -0.007 0.000 0.258 349 L C -2.584 174.256 176.870 -0.050 0.000 0.995 349 L CA -2.039 52.786 54.840 -0.025 0.000 0.821 349 L CB 3.449 45.479 42.059 -0.047 0.000 1.383 349 L HN 0.433 nan 8.230 nan 0.000 0.410 350 P HA -0.007 nan 4.420 nan 0.000 0.272 350 P C 0.536 177.774 177.300 -0.103 0.000 1.223 350 P CA -0.188 62.878 63.100 -0.058 0.000 0.784 350 P CB 0.605 32.283 31.700 -0.036 0.000 0.923 351 F N 2.740 122.485 119.950 -0.341 0.000 2.154 351 F HA -0.235 4.288 4.527 -0.007 0.000 0.301 351 F C 1.656 177.280 175.800 -0.292 0.000 1.087 351 F CA 1.934 59.646 58.000 -0.479 0.000 1.274 351 F CB -0.758 37.765 39.000 -0.796 0.000 1.009 351 F HN 0.270 nan 8.300 nan 0.000 0.485 352 E N 0.258 120.252 120.200 -0.342 0.000 2.267 352 E HA -0.166 4.180 4.350 -0.007 0.000 0.197 352 E C 1.431 177.847 176.600 -0.308 0.000 0.998 352 E CA 1.170 57.350 56.400 -0.366 0.000 0.830 352 E CB -0.307 29.302 29.700 -0.151 0.000 0.751 352 E HN 0.396 nan 8.360 nan 0.000 0.491 353 K N 0.341 120.595 120.400 -0.242 0.000 2.520 353 K HA 0.180 4.496 4.320 -0.007 0.000 0.205 353 K C 1.401 177.886 176.600 -0.192 0.000 1.035 353 K CA -0.161 56.022 56.287 -0.173 0.000 1.188 353 K CB 0.056 32.492 32.500 -0.107 0.000 0.894 353 K HN 0.176 nan 8.250 nan 0.000 0.497 354 I N 1.244 121.620 120.570 -0.323 0.000 2.185 354 I HA -0.413 3.753 4.170 -0.007 0.000 0.246 354 I C 1.520 177.610 176.117 -0.045 0.000 1.088 354 I CA 1.561 62.685 61.300 -0.293 0.000 1.347 354 I CB 0.093 37.713 38.000 -0.634 0.000 1.041 354 I HN 0.344 nan 8.210 nan 0.000 0.415 355 N N 0.617 119.292 118.700 -0.041 0.000 2.120 355 N HA -0.268 4.468 4.740 -0.007 0.000 0.188 355 N C 1.749 177.305 175.510 0.076 0.000 1.024 355 N CA 1.686 54.782 53.050 0.076 0.000 0.852 355 N CB -0.364 38.136 38.487 0.021 0.000 1.003 355 N HN 0.571 nan 8.380 nan 0.000 0.424 356 E N 0.538 120.738 120.200 0.001 0.000 2.110 356 E HA -0.126 4.220 4.350 -0.007 0.000 0.193 356 E C 1.936 178.516 176.600 -0.033 0.000 0.988 356 E CA 1.245 57.634 56.400 -0.019 0.000 0.804 356 E CB -0.222 29.451 29.700 -0.044 0.000 0.745 356 E HN 0.336 nan 8.360 nan 0.000 0.458 357 G N -0.131 108.644 108.800 -0.040 0.000 2.422 357 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.218 357 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.218 357 G C 1.207 176.029 174.900 -0.130 0.000 1.146 357 G CA 0.568 45.598 45.100 -0.115 0.000 0.769 357 G HN 0.246 nan 8.290 nan 0.000 0.547 358 F N 1.266 121.171 119.950 -0.075 0.000 2.206 358 F HA 0.057 4.580 4.527 -0.007 0.000 0.298 358 F C 2.366 178.149 175.800 -0.028 0.000 1.090 358 F CA 1.204 59.195 58.000 -0.014 0.000 1.323 358 F CB 0.030 39.077 39.000 0.078 0.000 1.028 358 F HN 0.053 nan 8.300 nan 0.000 0.492 359 D N 0.097 120.569 120.400 0.121 0.000 2.178 359 D HA -0.107 4.529 4.640 -0.007 0.000 0.202 359 D C 2.426 178.710 176.300 -0.027 0.000 0.974 359 D CA 0.881 54.906 54.000 0.042 0.000 0.841 359 D CB -0.344 40.469 40.800 0.022 0.000 0.953 359 D HN 0.244 nan 8.370 nan 0.000 0.478 360 L N 0.087 121.253 121.223 -0.095 0.000 2.017 360 L HA -0.168 4.168 4.340 -0.007 0.000 0.208 360 L C 2.382 179.170 176.870 -0.137 0.000 1.073 360 L CA 0.556 55.289 54.840 -0.178 0.000 0.745 360 L CB -0.319 41.513 42.059 -0.378 0.000 0.894 360 L HN 0.074 nan 8.230 nan 0.000 0.432 361 L N -0.051 121.092 121.223 -0.133 0.000 2.017 361 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 361 L C 2.701 179.550 176.870 -0.034 0.000 1.073 361 L CA 1.732 56.513 54.840 -0.098 0.000 0.745 361 L CB -0.419 41.546 42.059 -0.157 0.000 0.894 361 L HN 0.074 nan 8.230 nan 0.000 0.432 362 R N -0.668 119.833 120.500 0.003 0.000 2.120 362 R HA -0.089 4.247 4.340 -0.007 0.000 0.234 362 R C 2.176 178.485 176.300 0.014 0.000 1.123 362 R CA 1.325 57.443 56.100 0.030 0.000 0.975 362 R CB -0.543 29.793 30.300 0.059 0.000 0.866 362 R HN 0.629 nan 8.270 nan 0.000 0.446 363 S N -0.812 114.885 115.700 -0.005 0.000 2.603 363 S HA 0.108 4.574 4.470 -0.007 0.000 0.220 363 S C 1.418 176.013 174.600 -0.008 0.000 0.967 363 S CA 0.350 58.546 58.200 -0.006 0.000 0.920 363 S CB 0.550 63.740 63.200 -0.016 0.000 0.773 363 S HN 0.508 nan 8.310 nan 0.000 0.529 364 G N 1.476 110.270 108.800 -0.009 0.000 2.159 364 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.256 364 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.256 364 G C 0.726 175.624 174.900 -0.003 0.000 0.977 364 G CA 0.513 45.610 45.100 -0.005 0.000 0.652 364 G HN 0.561 nan 8.290 nan 0.000 0.531 365 K N 0.224 120.615 120.400 -0.014 0.000 2.361 365 K HA 0.223 4.539 4.320 -0.007 0.000 0.196 365 K C 1.412 178.058 176.600 0.077 0.000 1.039 365 K CA 1.025 57.322 56.287 0.016 0.000 1.001 365 K CB 0.179 32.671 32.500 -0.014 0.000 0.795 365 K HN 0.611 nan 8.250 nan 0.000 0.495 366 S N -0.725 114.975 115.700 -0.001 0.000 2.677 366 S HA 0.431 4.897 4.470 -0.007 0.000 0.304 366 S C 0.512 175.148 174.600 0.059 0.000 1.108 366 S CA -1.008 57.237 58.200 0.076 0.000 0.944 366 S CB 1.363 64.495 63.200 -0.114 0.000 1.127 366 S HN -0.214 nan 8.310 nan 0.000 0.511 367 I N 0.048 120.675 120.570 0.095 0.000 4.994 367 I HA 0.383 4.549 4.170 -0.007 0.000 0.231 367 I C 0.600 176.741 176.117 0.040 0.000 0.970 367 I CA 0.241 61.578 61.300 0.062 0.000 1.658 367 I CB -0.647 37.397 38.000 0.072 0.000 1.476 367 I HN 0.521 nan 8.210 nan 0.000 0.462 368 R N 1.283 121.814 120.500 0.053 0.000 2.393 368 R HA 0.425 4.761 4.340 -0.007 0.000 0.310 368 R C -0.888 175.438 176.300 0.043 0.000 0.968 368 R CA -0.300 55.815 56.100 0.025 0.000 0.867 368 R CB 1.221 31.538 30.300 0.030 0.000 1.124 368 R HN 0.249 nan 8.270 nan 0.000 0.450 369 T N 4.205 118.755 114.554 -0.007 0.000 2.771 369 T HA 0.396 4.742 4.350 -0.007 0.000 0.291 369 T C 0.435 175.128 174.700 -0.013 0.000 0.954 369 T CA -0.378 61.723 62.100 0.002 0.000 1.045 369 T CB 0.679 69.500 68.868 -0.078 0.000 0.917 369 T HN 0.176 nan 8.240 nan 0.000 0.484 370 I N 4.412 124.987 120.570 0.009 0.000 2.336 370 I HA 0.351 4.517 4.170 -0.007 0.000 0.292 370 I C 0.096 176.206 176.117 -0.011 0.000 0.991 370 I CA -0.878 60.426 61.300 0.007 0.000 1.227 370 I CB 1.072 39.081 38.000 0.014 0.000 1.366 370 I HN 0.480 nan 8.210 nan 0.000 0.466 371 L N 5.757 126.967 121.223 -0.022 0.000 2.289 371 L HA 0.419 4.755 4.340 -0.007 0.000 0.285 371 L C 0.347 177.145 176.870 -0.120 0.000 1.049 371 L CA -0.291 54.494 54.840 -0.092 0.000 0.804 371 L CB 1.307 43.291 42.059 -0.124 0.000 1.195 371 L HN 0.532 nan 8.230 nan 0.000 0.428 372 T N 2.739 117.221 114.554 -0.119 0.000 2.771 372 T HA 0.489 4.835 4.350 -0.007 0.000 0.281 372 T C -0.101 174.528 174.700 -0.118 0.000 0.982 372 T CA -0.289 61.780 62.100 -0.050 0.000 0.978 372 T CB 0.632 69.503 68.868 0.004 0.000 0.930 372 T HN 0.089 nan 8.240 nan 0.000 0.447 373 F N 0.000 119.943 119.950 -0.012 0.000 2.286 373 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 373 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 373 F CB 0.000 38.885 39.000 -0.192 0.000 1.145 373 F HN 0.000 nan 8.300 nan 0.000 0.574