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 2jfl_1_A DATA FIRST_RESID 21 DATA SEQUENCE YEHVTRDLNP EDFWEIIGEL GDGAFGKVYK AQNKETSVLA AAKVIDTKSE DATA SEQUENCE EELEDYMVEI DILASCDHPN IVKLLDAFYY ENNLWILIEF CAGGAVDAVM DATA SEQUENCE LELERPLTES QIQVVCKQTL DALNYLHDNK IIHRDLKAGN ILFTLDGDIK DATA SEQUENCE LADFGVSAKN TRXIQRRDXF IGTPYWMAPE VVMCETSKDR PYDYKADVWS DATA SEQUENCE LGITLIEMAE IEPPHHELNP MRVLLKIAKS EPPTLAQPSR WSSNFKDFLK DATA SEQUENCE KCLEKNVDAR WTTSQLLQHP FVTVDSNKPI RELIAEAK 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.847 175.900 -0.089 0.000 1.272 21 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 21 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 22 E N 0.287 120.514 120.200 0.044 0.000 2.169 22 E HA -0.229 4.125 4.350 0.006 0.000 0.202 22 E C 0.631 176.996 176.600 -0.391 0.000 1.016 22 E CA 2.675 58.925 56.400 -0.250 0.000 0.817 22 E CB -0.589 28.855 29.700 -0.427 0.000 0.736 22 E HN 0.684 nan 8.360 nan 0.000 0.462 23 H N -2.454 116.656 119.070 0.067 0.000 2.923 23 H HA 0.407 4.967 4.556 0.006 0.000 0.268 23 H C -0.516 174.799 175.328 -0.022 0.000 1.148 23 H CA 0.105 56.158 56.048 0.008 0.000 1.146 23 H CB 0.845 30.605 29.762 -0.002 0.000 1.607 23 H HN 0.246 nan 8.280 nan 0.000 0.566 24 V N 2.150 122.122 119.914 0.097 0.000 2.448 24 V HA 0.202 4.326 4.120 0.006 0.000 0.295 24 V C 0.436 176.544 176.094 0.022 0.000 1.025 24 V CA -0.619 61.715 62.300 0.057 0.000 0.859 24 V CB 2.034 33.938 31.823 0.134 0.000 0.988 24 V HN 0.128 nan 8.190 nan 0.000 0.431 25 T N 5.899 120.392 114.554 -0.101 0.000 2.869 25 T HA 0.453 4.806 4.350 0.006 0.000 0.295 25 T C 0.114 174.885 174.700 0.118 0.000 0.987 25 T CA -0.275 61.773 62.100 -0.088 0.000 1.109 25 T CB 0.465 69.099 68.868 -0.389 0.000 0.932 25 T HN 0.541 nan 8.240 nan 0.000 0.518 26 R N 1.829 122.418 120.500 0.147 0.000 2.604 26 R HA 0.387 4.731 4.340 0.006 0.000 0.287 26 R C -0.092 176.328 176.300 0.200 0.000 0.970 26 R CA -0.754 55.476 56.100 0.217 0.000 0.946 26 R CB 0.920 31.333 30.300 0.189 0.000 1.127 26 R HN 0.681 nan 8.270 nan 0.000 0.473 27 D N 0.274 120.815 120.400 0.235 0.000 2.911 27 D HA -0.166 4.478 4.640 0.006 0.000 0.199 27 D C -0.599 175.822 176.300 0.203 0.000 1.041 27 D CA 1.188 55.316 54.000 0.212 0.000 1.013 27 D CB -0.727 40.160 40.800 0.146 0.000 1.093 27 D HN 0.313 nan 8.370 nan 0.000 0.431 28 L N 0.712 122.045 121.223 0.183 0.000 2.346 28 L HA 0.383 4.726 4.340 0.006 0.000 0.274 28 L C 0.675 177.338 176.870 -0.345 0.000 1.007 28 L CA -0.823 54.061 54.840 0.073 0.000 0.818 28 L CB 1.672 43.889 42.059 0.263 0.000 1.284 28 L HN -0.177 nan 8.230 nan 0.000 0.424 29 N N 4.397 122.693 118.700 -0.673 0.000 2.405 29 N HA 0.128 4.872 4.740 0.006 0.000 0.260 29 N C -1.650 173.325 175.510 -0.892 0.000 1.152 29 N CA -1.828 50.455 53.050 -1.277 0.000 0.948 29 N CB 1.248 39.187 38.487 -0.914 0.000 1.111 29 N HN 0.307 nan 8.380 nan 0.000 0.485 30 P HA -0.156 nan 4.420 nan 0.000 0.217 30 P C 0.141 176.964 177.300 -0.795 0.000 1.148 30 P CA 1.390 63.510 63.100 -1.634 0.000 0.828 30 P CB 0.371 30.757 31.700 -2.191 0.000 0.783 31 E N -0.763 119.026 120.200 -0.685 0.000 2.502 31 E HA -0.044 4.309 4.350 0.006 0.000 0.194 31 E C 0.704 177.155 176.600 -0.248 0.000 1.062 31 E CA 0.055 56.250 56.400 -0.342 0.000 0.867 31 E CB -0.237 29.311 29.700 -0.252 0.000 0.888 31 E HN 0.276 nan 8.360 nan 0.000 0.510 32 D N -0.657 119.569 120.400 -0.290 0.000 2.349 32 D HA -0.008 4.636 4.640 0.006 0.000 0.215 32 D C 0.739 176.713 176.300 -0.544 0.000 1.016 32 D CA 0.598 54.378 54.000 -0.368 0.000 0.870 32 D CB 0.212 40.764 40.800 -0.413 0.000 0.917 32 D HN 0.199 nan 8.370 nan 0.000 0.524 33 F N -1.680 118.096 119.950 -0.291 0.000 2.577 33 F HA 0.254 4.785 4.527 0.006 0.000 0.276 33 F C 0.248 175.761 175.800 -0.480 0.000 1.032 33 F CA -0.350 57.448 58.000 -0.337 0.000 1.297 33 F CB 0.300 39.164 39.000 -0.227 0.000 1.061 33 F HN -0.187 nan 8.300 nan 0.000 0.680 34 W N 1.475 122.780 121.300 0.008 0.000 2.587 34 W HA 0.481 5.145 4.660 0.006 0.000 0.324 34 W C -0.322 176.176 176.519 -0.036 0.000 1.040 34 W CA -0.753 56.597 57.345 0.008 0.000 1.222 34 W CB 1.011 30.498 29.460 0.045 0.000 1.381 34 W HN -0.293 nan 8.180 nan 0.000 0.483 35 E N 3.545 123.863 120.200 0.197 0.000 2.156 35 E HA 0.364 4.718 4.350 0.006 0.000 0.279 35 E C -0.500 176.190 176.600 0.150 0.000 0.965 35 E CA -0.617 55.849 56.400 0.110 0.000 0.789 35 E CB 0.902 30.625 29.700 0.038 0.000 1.098 35 E HN 0.427 nan 8.360 nan 0.000 0.397 36 I N 6.295 126.934 120.570 0.115 0.000 2.598 36 I HA -0.038 4.135 4.170 0.006 0.000 0.284 36 I C 1.068 177.228 176.117 0.071 0.000 1.140 36 I CA 0.323 61.677 61.300 0.090 0.000 1.420 36 I CB 0.582 38.566 38.000 -0.026 0.000 1.387 36 I HN 0.692 nan 8.210 nan 0.000 0.553 37 I N 4.755 125.373 120.570 0.079 0.000 2.927 37 I HA 0.278 4.451 4.170 0.006 0.000 0.268 37 I C 1.165 177.325 176.117 0.071 0.000 1.153 37 I CA 0.225 61.558 61.300 0.054 0.000 1.459 37 I CB 0.022 38.035 38.000 0.022 0.000 1.149 37 I HN 0.738 nan 8.210 nan 0.000 0.443 38 G N 0.426 109.294 108.800 0.113 0.000 2.428 38 G HA2 0.303 4.267 3.960 0.006 0.000 0.304 38 G HA3 0.303 4.267 3.960 0.006 0.000 0.304 38 G C -1.683 173.330 174.900 0.187 0.000 1.303 38 G CA -0.670 44.510 45.100 0.133 0.000 0.825 38 G HN 0.013 nan 8.290 nan 0.000 0.484 39 E N 0.083 120.348 120.200 0.109 0.000 2.175 39 E HA 0.488 4.841 4.350 0.006 0.000 0.278 39 E C 0.631 177.228 176.600 -0.004 0.000 0.969 39 E CA -0.553 55.844 56.400 -0.005 0.000 0.796 39 E CB 2.307 31.968 29.700 -0.065 0.000 1.104 39 E HN 0.333 nan 8.360 nan 0.000 0.395 40 L N 1.294 122.501 121.223 -0.027 0.000 2.185 40 L HA 0.246 4.589 4.340 0.006 0.000 0.198 40 L C 1.193 178.050 176.870 -0.022 0.000 1.079 40 L CA 0.630 55.484 54.840 0.023 0.000 0.780 40 L CB -0.013 42.094 42.059 0.079 0.000 0.955 40 L HN 0.563 nan 8.230 nan 0.000 0.462 41 G N -1.786 106.968 108.800 -0.078 0.000 3.086 41 G HA2 0.413 4.377 3.960 0.006 0.000 0.282 41 G HA3 0.413 4.377 3.960 0.006 0.000 0.282 41 G C -2.036 172.783 174.900 -0.135 0.000 1.343 41 G CA -0.069 44.982 45.100 -0.082 0.000 0.895 41 G HN 0.025 nan 8.290 nan 0.000 0.557 42 D N -0.988 119.348 120.400 -0.106 0.000 2.484 42 D HA 0.468 5.112 4.640 0.006 0.000 0.206 42 D C -0.244 176.012 176.300 -0.073 0.000 1.322 42 D CA 0.037 53.970 54.000 -0.111 0.000 0.913 42 D CB 1.145 41.886 40.800 -0.099 0.000 1.559 42 D HN 0.854 nan 8.370 nan 0.000 0.565 43 G N 0.866 109.623 108.800 -0.071 0.000 2.975 43 G HA2 0.587 4.550 3.960 0.006 0.000 0.291 43 G HA3 0.587 4.550 3.960 0.006 0.000 0.291 43 G C 0.708 175.587 174.900 -0.035 0.000 1.334 43 G CA 0.042 45.115 45.100 -0.044 0.000 0.843 43 G HN 0.431 nan 8.290 nan 0.000 0.548 44 A N -1.428 121.382 122.820 -0.018 0.000 1.986 44 A HA 0.240 4.563 4.320 0.006 0.000 0.220 44 A C 2.052 179.636 177.584 -0.000 0.000 1.171 44 A CA 2.647 54.681 52.037 -0.005 0.000 0.640 44 A CB -0.966 18.038 19.000 0.006 0.000 0.811 44 A HN 1.675 nan 8.150 nan 0.000 0.451 45 F N -0.425 119.520 119.950 -0.007 0.000 2.660 45 F HA 0.484 5.014 4.527 0.006 0.000 0.297 45 F C 1.353 177.121 175.800 -0.054 0.000 1.132 45 F CA 0.420 58.412 58.000 -0.012 0.000 1.372 45 F CB -1.282 37.718 39.000 0.000 0.000 1.003 45 F HN 1.133 nan 8.300 nan 0.000 0.524 46 G N -0.122 108.644 108.800 -0.057 0.000 2.500 46 G HA2 -0.013 3.950 3.960 0.006 0.000 0.209 46 G HA3 -0.013 3.950 3.960 0.006 0.000 0.209 46 G C -0.503 174.317 174.900 -0.133 0.000 1.283 46 G CA -0.567 44.483 45.100 -0.082 0.000 0.960 46 G HN 0.613 nan 8.290 nan 0.000 0.528 47 K N -0.566 119.715 120.400 -0.199 0.000 2.144 47 K HA 0.587 4.911 4.320 0.006 0.000 0.270 47 K C -0.085 176.231 176.600 -0.475 0.000 1.005 47 K CA -0.579 55.488 56.287 -0.367 0.000 0.932 47 K CB 1.892 34.077 32.500 -0.526 0.000 1.021 47 K HN 0.437 nan 8.250 nan 0.000 0.462 48 V N 3.558 123.207 119.914 -0.443 0.000 2.435 48 V HA 0.285 4.409 4.120 0.006 0.000 0.290 48 V C -0.871 174.961 176.094 -0.438 0.000 1.030 48 V CA -0.805 61.296 62.300 -0.332 0.000 0.881 48 V CB 0.440 32.176 31.823 -0.144 0.000 0.983 48 V HN 0.563 nan 8.190 nan 0.000 0.445 49 Y N 2.176 122.441 120.300 -0.059 0.000 2.457 49 Y HA 0.465 5.019 4.550 0.006 0.000 0.333 49 Y C 0.438 176.337 175.900 -0.001 0.000 1.119 49 Y CA -0.797 57.286 58.100 -0.028 0.000 1.143 49 Y CB 1.467 39.905 38.460 -0.038 0.000 1.230 49 Y HN 0.449 nan 8.280 nan 0.000 0.469 50 K N 2.087 122.582 120.400 0.158 0.000 2.285 50 K HA 0.672 4.996 4.320 0.006 0.000 0.286 50 K C -0.946 175.693 176.600 0.064 0.000 1.072 50 K CA -0.202 56.101 56.287 0.026 0.000 0.913 50 K CB 0.238 32.709 32.500 -0.048 0.000 1.067 50 K HN 0.806 nan 8.250 nan 0.000 0.479 51 A N 3.961 126.816 122.820 0.058 0.000 2.330 51 A HA 0.410 4.734 4.320 0.006 0.000 0.329 51 A C -1.253 176.469 177.584 0.230 0.000 1.135 51 A CA -0.677 51.472 52.037 0.186 0.000 0.817 51 A CB 1.456 20.598 19.000 0.236 0.000 1.269 51 A HN 0.761 nan 8.150 nan 0.000 0.469 52 Q N 1.319 121.313 119.800 0.323 0.000 2.285 52 Q HA 0.208 4.552 4.340 0.006 0.000 0.269 52 Q C -1.119 174.993 176.000 0.186 0.000 1.030 52 Q CA -0.666 55.289 55.803 0.253 0.000 0.788 52 Q CB 1.286 30.073 28.738 0.082 0.000 1.266 52 Q HN 0.889 nan 8.270 nan 0.000 0.438 53 N N 3.100 121.763 118.700 -0.062 0.000 2.447 53 N HA -0.028 4.715 4.740 0.006 0.000 0.263 53 N C 0.119 175.438 175.510 -0.319 0.000 1.226 53 N CA 0.590 53.245 53.050 -0.658 0.000 0.906 53 N CB 0.811 38.764 38.487 -0.889 0.000 1.060 53 N HN 0.640 nan 8.380 nan 0.000 0.468 54 K N 2.335 122.544 120.400 -0.318 0.000 2.296 54 K HA -0.119 4.205 4.320 0.006 0.000 0.200 54 K C 1.172 177.667 176.600 -0.174 0.000 1.048 54 K CA 0.756 56.925 56.287 -0.196 0.000 0.966 54 K CB 0.252 32.635 32.500 -0.194 0.000 0.754 54 K HN 0.504 nan 8.250 nan 0.000 0.466 55 E N 0.551 120.630 120.200 -0.203 0.000 2.057 55 E HA -0.086 4.267 4.350 0.006 0.000 0.190 55 E C 1.813 178.346 176.600 -0.113 0.000 0.969 55 E CA 1.728 58.042 56.400 -0.144 0.000 0.812 55 E CB -0.005 29.615 29.700 -0.133 0.000 0.777 55 E HN 0.244 nan 8.360 nan 0.000 0.455 56 T N -3.073 111.402 114.554 -0.132 0.000 3.037 56 T HA 0.184 4.537 4.350 0.006 0.000 0.251 56 T C 0.959 175.628 174.700 -0.051 0.000 1.079 56 T CA 0.568 62.621 62.100 -0.078 0.000 1.067 56 T CB -0.124 68.706 68.868 -0.064 0.000 0.948 56 T HN 0.062 nan 8.240 nan 0.000 0.496 57 S N -0.405 115.254 115.700 -0.069 0.000 3.127 57 S HA -0.142 4.331 4.470 0.006 0.000 0.281 57 S C 0.419 175.035 174.600 0.028 0.000 1.293 57 S CA 0.513 58.699 58.200 -0.023 0.000 1.156 57 S CB -2.368 60.827 63.200 -0.007 0.000 1.389 57 S HN 0.630 nan 8.310 nan 0.000 0.672 58 V N 2.431 122.370 119.914 0.042 0.000 2.673 58 V HA 0.118 4.241 4.120 0.006 0.000 0.303 58 V C 0.770 177.022 176.094 0.263 0.000 1.046 58 V CA 0.411 62.800 62.300 0.148 0.000 1.126 58 V CB 0.536 32.472 31.823 0.188 0.000 0.934 58 V HN 0.358 nan 8.190 nan 0.000 0.487 59 L N 4.419 125.778 121.223 0.225 0.000 2.357 59 L HA 0.791 5.135 4.340 0.006 0.000 0.273 59 L C 0.292 177.296 176.870 0.224 0.000 1.080 59 L CA -0.092 54.830 54.840 0.137 0.000 0.803 59 L CB 1.323 43.312 42.059 -0.117 0.000 1.174 59 L HN 0.789 nan 8.230 nan 0.000 0.443 60 A N 1.611 124.486 122.820 0.092 0.000 2.539 60 A HA 0.834 5.157 4.320 0.006 0.000 0.296 60 A C -0.953 176.671 177.584 0.067 0.000 1.073 60 A CA -0.570 51.501 52.037 0.056 0.000 0.700 60 A CB 1.646 20.466 19.000 -0.299 0.000 1.296 60 A HN 0.712 nan 8.150 nan 0.000 0.405 61 A N 0.643 123.557 122.820 0.157 0.000 2.309 61 A HA 0.653 4.976 4.320 0.006 0.000 0.290 61 A C 0.342 177.942 177.584 0.027 0.000 1.206 61 A CA 0.265 52.383 52.037 0.135 0.000 0.850 61 A CB -0.020 19.076 19.000 0.161 0.000 1.118 61 A HN 2.180 nan 8.150 nan 0.000 0.523 62 A N 3.928 126.775 122.820 0.045 0.000 2.280 62 A HA 0.523 4.846 4.320 0.006 0.000 0.320 62 A C 0.095 177.680 177.584 0.003 0.000 1.366 62 A CA -0.599 51.463 52.037 0.042 0.000 0.938 62 A CB 0.029 19.113 19.000 0.141 0.000 1.157 62 A HN 0.771 nan 8.150 nan 0.000 0.536 63 K N 1.347 121.723 120.400 -0.041 0.000 2.276 63 K HA 0.454 4.778 4.320 0.006 0.000 0.283 63 K C -0.860 175.612 176.600 -0.215 0.000 1.044 63 K CA -0.179 56.047 56.287 -0.103 0.000 0.944 63 K CB 1.445 33.902 32.500 -0.073 0.000 1.012 63 K HN 0.373 nan 8.250 nan 0.000 0.472 64 V N 5.478 125.215 119.914 -0.296 0.000 2.349 64 V HA 0.334 4.457 4.120 0.006 0.000 0.284 64 V C -0.396 175.537 176.094 -0.268 0.000 1.014 64 V CA -0.752 61.258 62.300 -0.482 0.000 0.826 64 V CB 0.730 32.103 31.823 -0.750 0.000 1.009 64 V HN 0.623 nan 8.190 nan 0.000 0.431 65 I N 3.359 123.790 120.570 -0.231 0.000 2.330 65 I HA 0.332 4.506 4.170 0.006 0.000 0.289 65 I C 0.038 176.089 176.117 -0.110 0.000 1.001 65 I CA -0.420 60.758 61.300 -0.203 0.000 1.193 65 I CB 1.558 39.319 38.000 -0.400 0.000 1.345 65 I HN 0.551 nan 8.210 nan 0.000 0.461 66 D N 5.312 125.681 120.400 -0.052 0.000 2.401 66 D HA 0.083 4.726 4.640 0.006 0.000 0.254 66 D C -0.042 176.290 176.300 0.053 0.000 1.192 66 D CA 0.145 54.154 54.000 0.014 0.000 0.885 66 D CB 0.801 41.612 40.800 0.019 0.000 1.147 66 D HN 0.578 nan 8.370 nan 0.000 0.478 67 T N 0.461 115.082 114.554 0.112 0.000 2.779 67 T HA 0.551 4.904 4.350 0.006 0.000 0.280 67 T C 1.032 175.822 174.700 0.151 0.000 0.987 67 T CA -0.379 61.821 62.100 0.167 0.000 0.966 67 T CB 1.617 70.637 68.868 0.253 0.000 0.933 67 T HN 0.338 nan 8.240 nan 0.000 0.442 68 K N 2.284 122.759 120.400 0.125 0.000 2.211 68 K HA 0.268 4.591 4.320 0.006 0.000 0.203 68 K C 1.427 178.095 176.600 0.113 0.000 1.050 68 K CA 1.331 57.678 56.287 0.099 0.000 0.945 68 K CB -0.644 31.902 32.500 0.076 0.000 0.732 68 K HN 1.237 nan 8.250 nan 0.000 0.451 69 S N -2.612 113.170 115.700 0.137 0.000 2.752 69 S HA 0.380 4.854 4.470 0.006 0.000 0.284 69 S C 0.518 175.211 174.600 0.154 0.000 1.189 69 S CA -0.029 58.254 58.200 0.138 0.000 0.835 69 S CB 1.296 64.552 63.200 0.092 0.000 1.192 69 S HN 0.197 nan 8.310 nan 0.000 0.506 70 E N -0.050 120.221 120.200 0.119 0.000 2.190 70 E HA 0.047 4.401 4.350 0.006 0.000 0.191 70 E C 2.266 178.879 176.600 0.022 0.000 0.978 70 E CA 0.918 57.340 56.400 0.037 0.000 0.839 70 E CB -0.311 29.430 29.700 0.069 0.000 0.787 70 E HN 0.815 nan 8.360 nan 0.000 0.473 71 E N 1.430 121.660 120.200 0.049 0.000 2.209 71 E HA -0.250 4.104 4.350 0.006 0.000 0.196 71 E C 1.509 178.127 176.600 0.031 0.000 0.993 71 E CA 1.482 57.908 56.400 0.043 0.000 0.819 71 E CB -0.745 28.977 29.700 0.036 0.000 0.745 71 E HN 0.396 nan 8.360 nan 0.000 0.477 72 E N -0.554 119.677 120.200 0.051 0.000 2.204 72 E HA -0.097 4.256 4.350 0.006 0.000 0.195 72 E C 1.994 178.655 176.600 0.103 0.000 0.990 72 E CA 0.677 57.122 56.400 0.074 0.000 0.821 72 E CB -0.099 29.710 29.700 0.182 0.000 0.750 72 E HN 0.345 nan 8.360 nan 0.000 0.477 73 L N 1.439 122.703 121.223 0.068 0.000 2.129 73 L HA -0.224 4.119 4.340 0.006 0.000 0.212 73 L C 1.903 178.720 176.870 -0.087 0.000 1.087 73 L CA 1.689 56.546 54.840 0.027 0.000 0.757 73 L CB -0.576 41.416 42.059 -0.111 0.000 0.896 73 L HN 0.119 nan 8.230 nan 0.000 0.434 74 E N -0.786 119.357 120.200 -0.095 0.000 2.153 74 E HA -0.218 4.135 4.350 0.006 0.000 0.194 74 E C 1.516 178.002 176.600 -0.190 0.000 0.988 74 E CA 1.111 57.427 56.400 -0.140 0.000 0.811 74 E CB -0.097 29.583 29.700 -0.034 0.000 0.746 74 E HN 0.513 nan 8.360 nan 0.000 0.466 75 D N -0.394 119.836 120.400 -0.283 0.000 2.264 75 D HA -0.127 4.516 4.640 0.006 0.000 0.208 75 D C 0.844 176.787 176.300 -0.595 0.000 0.966 75 D CA 1.063 54.767 54.000 -0.493 0.000 0.864 75 D CB -0.020 40.335 40.800 -0.742 0.000 0.933 75 D HN 0.390 nan 8.370 nan 0.000 0.499 76 Y N -0.917 119.329 120.300 -0.090 0.000 2.467 76 Y HA 0.179 4.732 4.550 0.006 0.000 0.250 76 Y C 1.922 177.758 175.900 -0.107 0.000 1.155 76 Y CA -0.376 57.678 58.100 -0.076 0.000 1.249 76 Y CB 0.257 38.683 38.460 -0.056 0.000 1.146 76 Y HN -0.177 nan 8.280 nan 0.000 0.524 77 M N -0.549 119.001 119.600 -0.084 0.000 2.254 77 M HA -0.118 4.366 4.480 0.006 0.000 0.265 77 M C 2.030 178.293 176.300 -0.062 0.000 1.066 77 M CA 0.970 56.181 55.300 -0.149 0.000 1.123 77 M CB -0.808 31.593 32.600 -0.331 0.000 1.388 77 M HN 0.160 nan 8.290 nan 0.000 0.425 78 V N 0.150 120.036 119.914 -0.047 0.000 2.407 78 V HA -0.251 3.872 4.120 0.006 0.000 0.248 78 V C 2.348 178.439 176.094 -0.006 0.000 1.055 78 V CA 1.965 64.253 62.300 -0.020 0.000 1.049 78 V CB -0.775 31.036 31.823 -0.020 0.000 0.662 78 V HN 0.517 nan 8.190 nan 0.000 0.455 79 E N 0.230 120.443 120.200 0.021 0.000 2.031 79 E HA -0.214 4.139 4.350 0.006 0.000 0.193 79 E C 2.276 178.881 176.600 0.008 0.000 0.994 79 E CA 1.595 58.029 56.400 0.056 0.000 0.800 79 E CB -0.053 29.713 29.700 0.110 0.000 0.752 79 E HN 0.429 nan 8.360 nan 0.000 0.447 80 I N 1.900 122.474 120.570 0.006 0.000 2.163 80 I HA -0.260 3.913 4.170 0.006 0.000 0.243 80 I C 2.308 178.358 176.117 -0.111 0.000 1.085 80 I CA 1.723 63.005 61.300 -0.031 0.000 1.347 80 I CB -1.424 36.581 38.000 0.008 0.000 1.044 80 I HN 0.275 nan 8.210 nan 0.000 0.408 81 D N 0.936 121.303 120.400 -0.054 0.000 2.117 81 D HA -0.149 4.494 4.640 0.006 0.000 0.197 81 D C 2.268 178.488 176.300 -0.132 0.000 0.987 81 D CA 1.088 55.052 54.000 -0.061 0.000 0.829 81 D CB -0.015 40.812 40.800 0.046 0.000 0.961 81 D HN 0.330 nan 8.370 nan 0.000 0.460 82 I N -0.082 120.405 120.570 -0.138 0.000 2.179 82 I HA -0.248 3.926 4.170 0.006 0.000 0.242 82 I C 2.396 178.327 176.117 -0.311 0.000 1.088 82 I CA 0.709 61.871 61.300 -0.231 0.000 1.357 82 I CB -0.225 37.588 38.000 -0.312 0.000 1.051 82 I HN 0.105 nan 8.210 nan 0.000 0.409 83 L N 0.445 121.494 121.223 -0.290 0.000 2.046 83 L HA -0.213 4.130 4.340 0.006 0.000 0.208 83 L C 2.792 179.545 176.870 -0.194 0.000 1.077 83 L CA 1.436 56.136 54.840 -0.233 0.000 0.747 83 L CB -0.696 41.296 42.059 -0.111 0.000 0.896 83 L HN 0.254 nan 8.230 nan 0.000 0.432 84 A N -0.314 122.345 122.820 -0.269 0.000 1.929 84 A HA -0.166 4.157 4.320 0.006 0.000 0.216 84 A C 2.479 179.933 177.584 -0.216 0.000 1.176 84 A CA 1.741 53.572 52.037 -0.343 0.000 0.628 84 A CB -0.491 17.977 19.000 -0.887 0.000 0.816 84 A HN 0.503 nan 8.150 nan 0.000 0.444 85 S N -1.792 113.806 115.700 -0.170 0.000 2.478 85 S HA 0.032 4.506 4.470 0.006 0.000 0.222 85 S C 0.714 175.324 174.600 0.016 0.000 1.008 85 S CA 0.224 58.394 58.200 -0.051 0.000 0.928 85 S CB -0.941 62.246 63.200 -0.022 0.000 0.781 85 S HN 0.422 nan 8.310 nan 0.000 0.518 86 C N 2.803 122.100 119.300 -0.005 0.000 2.593 86 C HA 0.585 5.048 4.460 0.006 0.000 0.409 86 C C 0.186 175.201 174.990 0.042 0.000 1.304 86 C CA -0.441 58.644 59.018 0.113 0.000 2.007 86 C CB 0.111 27.873 27.740 0.038 0.000 2.614 86 C HN 0.525 nan 8.230 nan 0.000 0.585 87 D N 1.577 122.005 120.400 0.047 0.000 2.405 87 D HA 0.227 4.871 4.640 0.006 0.000 0.264 87 D C -0.654 175.487 176.300 -0.264 0.000 1.240 87 D CA -0.019 53.943 54.000 -0.062 0.000 0.893 87 D CB -0.023 40.787 40.800 0.016 0.000 1.198 87 D HN 0.720 nan 8.370 nan 0.000 0.514 88 H N 2.225 121.028 119.070 -0.445 0.000 2.771 88 H HA 0.292 4.852 4.556 0.006 0.000 0.361 88 H C -2.031 173.155 175.328 -0.236 0.000 1.108 88 H CA -1.717 54.027 56.048 -0.506 0.000 1.201 88 H CB 2.596 31.828 29.762 -0.883 0.000 1.681 88 H HN 0.014 nan 8.280 nan 0.000 0.534 89 P HA -0.107 nan 4.420 nan 0.000 0.218 89 P C -0.034 177.250 177.300 -0.027 0.000 1.146 89 P CA 1.488 64.458 63.100 -0.216 0.000 0.820 89 P CB 0.298 31.823 31.700 -0.291 0.000 0.778 90 N N -1.605 117.198 118.700 0.171 0.000 2.234 90 N HA 0.224 4.967 4.740 0.006 0.000 0.227 90 N C -0.180 175.420 175.510 0.151 0.000 1.151 90 N CA -0.090 53.061 53.050 0.169 0.000 0.865 90 N CB 0.320 38.922 38.487 0.191 0.000 1.066 90 N HN 0.123 nan 8.380 nan 0.000 0.515 91 I N 1.107 121.762 120.570 0.142 0.000 2.465 91 I HA 0.275 4.448 4.170 0.006 0.000 0.291 91 I C 0.150 176.332 176.117 0.109 0.000 1.014 91 I CA -1.514 59.878 61.300 0.153 0.000 1.093 91 I CB 1.856 39.925 38.000 0.114 0.000 1.267 91 I HN -0.167 nan 8.210 nan 0.000 0.431 92 V N 3.014 123.020 119.914 0.155 0.000 2.655 92 V HA 0.266 4.389 4.120 0.006 0.000 0.300 92 V C 0.099 176.237 176.094 0.074 0.000 1.044 92 V CA -0.372 61.994 62.300 0.110 0.000 1.095 92 V CB 0.121 32.019 31.823 0.125 0.000 0.952 92 V HN 0.683 nan 8.190 nan 0.000 0.485 93 K N 3.476 123.904 120.400 0.046 0.000 2.098 93 K HA 0.570 4.893 4.320 0.006 0.000 0.261 93 K C -0.640 175.971 176.600 0.019 0.000 0.987 93 K CA -0.879 55.420 56.287 0.019 0.000 0.916 93 K CB 1.758 34.271 32.500 0.021 0.000 1.039 93 K HN 0.698 nan 8.250 nan 0.000 0.455 94 L N 3.719 124.934 121.223 -0.013 0.000 2.313 94 L HA 0.098 4.441 4.340 0.006 0.000 0.282 94 L C 0.416 177.291 176.870 0.008 0.000 1.092 94 L CA 0.451 55.279 54.840 -0.020 0.000 0.831 94 L CB 0.346 42.363 42.059 -0.069 0.000 1.159 94 L HN 0.669 nan 8.230 nan 0.000 0.442 95 L N 2.826 124.062 121.223 0.021 0.000 2.298 95 L HA 0.359 4.703 4.340 0.006 0.000 0.209 95 L C -0.116 176.814 176.870 0.101 0.000 1.084 95 L CA 0.196 55.092 54.840 0.094 0.000 0.816 95 L CB -0.031 42.108 42.059 0.134 0.000 0.967 95 L HN 0.600 nan 8.230 nan 0.000 0.460 96 D N -1.380 119.020 120.400 -0.000 0.000 2.728 96 D HA 0.591 5.235 4.640 0.006 0.000 0.249 96 D C -1.685 174.542 176.300 -0.122 0.000 1.225 96 D CA -0.105 53.851 54.000 -0.072 0.000 0.748 96 D CB 2.331 43.191 40.800 0.101 0.000 1.326 96 D HN -0.032 nan 8.370 nan 0.000 0.426 97 A N 1.212 123.862 122.820 -0.284 0.000 2.488 97 A HA 0.771 5.094 4.320 0.006 0.000 0.298 97 A C -1.764 175.618 177.584 -0.337 0.000 1.044 97 A CA -0.546 51.414 52.037 -0.127 0.000 0.693 97 A CB 0.855 19.847 19.000 -0.014 0.000 1.272 97 A HN 0.266 nan 8.150 nan 0.000 0.402 98 F N 0.344 120.377 119.950 0.139 0.000 2.565 98 F HA 0.485 5.016 4.527 0.006 0.000 0.313 98 F C -0.547 175.435 175.800 0.303 0.000 1.091 98 F CA -0.482 57.599 58.000 0.135 0.000 0.915 98 F CB 2.047 41.024 39.000 -0.038 0.000 1.208 98 F HN 0.620 nan 8.300 nan 0.000 0.453 99 Y N 3.745 124.246 120.300 0.335 0.000 2.369 99 Y HA 0.530 5.083 4.550 0.006 0.000 0.337 99 Y C -1.723 174.392 175.900 0.359 0.000 0.961 99 Y CA -0.941 57.343 58.100 0.307 0.000 1.186 99 Y CB 0.698 39.291 38.460 0.222 0.000 1.139 99 Y HN 0.610 nan 8.280 nan 0.000 0.494 100 Y N 4.877 125.129 120.300 -0.080 0.000 2.401 100 Y HA 0.232 4.785 4.550 0.006 0.000 0.330 100 Y C -0.328 175.491 175.900 -0.135 0.000 1.071 100 Y CA -1.447 56.569 58.100 -0.139 0.000 1.049 100 Y CB 1.163 39.569 38.460 -0.090 0.000 1.239 100 Y HN 0.793 nan 8.280 nan 0.000 0.437 101 E N 5.291 125.062 120.200 -0.715 0.000 2.228 101 E HA -0.377 3.977 4.350 0.006 0.000 0.213 101 E C -0.133 176.327 176.600 -0.234 0.000 1.282 101 E CA 0.938 57.038 56.400 -0.500 0.000 0.707 101 E CB -0.861 28.529 29.700 -0.517 0.000 1.150 101 E HN 0.824 nan 8.360 nan 0.000 0.362 102 N N -0.935 117.587 118.700 -0.296 0.000 2.800 102 N HA -0.167 4.576 4.740 0.006 0.000 0.250 102 N C -0.827 174.732 175.510 0.082 0.000 1.078 102 N CA 1.106 54.110 53.050 -0.077 0.000 0.804 102 N CB -0.748 37.736 38.487 -0.006 0.000 1.135 102 N HN 0.395 nan 8.380 nan 0.000 0.565 103 N N 0.678 119.443 118.700 0.108 0.000 2.284 103 N HA 0.374 5.117 4.740 0.006 0.000 0.300 103 N C -0.701 175.051 175.510 0.402 0.000 1.047 103 N CA -0.532 52.652 53.050 0.224 0.000 0.821 103 N CB 2.051 40.668 38.487 0.216 0.000 1.337 103 N HN 0.061 nan 8.380 nan 0.000 0.482 104 L N 2.437 123.831 121.223 0.285 0.000 2.260 104 L HA 0.455 4.799 4.340 0.006 0.000 0.289 104 L C -1.269 175.743 176.870 0.237 0.000 1.057 104 L CA -0.486 54.533 54.840 0.298 0.000 0.811 104 L CB 0.063 42.156 42.059 0.057 0.000 1.184 104 L HN 0.414 nan 8.230 nan 0.000 0.429 105 W N 6.617 128.011 121.300 0.156 0.000 2.361 105 W HA 0.580 5.244 4.660 0.006 0.000 0.309 105 W C -0.437 176.139 176.519 0.094 0.000 1.122 105 W CA -0.299 57.124 57.345 0.129 0.000 1.208 105 W CB 0.853 30.427 29.460 0.191 0.000 1.246 105 W HN 0.296 nan 8.180 nan 0.000 0.490 106 I N 5.079 125.766 120.570 0.195 0.000 2.410 106 I HA 0.291 4.464 4.170 0.006 0.000 0.286 106 I C -0.815 175.323 176.117 0.035 0.000 1.009 106 I CA -0.986 60.370 61.300 0.093 0.000 1.111 106 I CB 0.990 39.012 38.000 0.036 0.000 1.262 106 I HN 0.017 nan 8.210 nan 0.000 0.443 107 L N 7.615 128.817 121.223 -0.036 0.000 2.287 107 L HA 0.577 4.920 4.340 0.006 0.000 0.287 107 L C -0.429 176.369 176.870 -0.119 0.000 1.022 107 L CA -0.027 54.697 54.840 -0.193 0.000 0.814 107 L CB 1.350 43.062 42.059 -0.579 0.000 1.217 107 L HN 0.448 nan 8.230 nan 0.000 0.420 108 I N 2.270 122.801 120.570 -0.065 0.000 2.608 108 I HA 0.279 4.452 4.170 0.006 0.000 0.295 108 I C -0.067 176.087 176.117 0.062 0.000 1.049 108 I CA -0.892 60.418 61.300 0.016 0.000 1.063 108 I CB 2.137 40.166 38.000 0.047 0.000 1.248 108 I HN 0.646 nan 8.210 nan 0.000 0.424 109 E N 4.452 124.704 120.200 0.088 0.000 2.502 109 E HA -0.030 4.323 4.350 0.006 0.000 0.261 109 E C -0.922 175.786 176.600 0.180 0.000 0.974 109 E CA -0.163 56.321 56.400 0.140 0.000 0.936 109 E CB 0.590 30.360 29.700 0.116 0.000 0.926 109 E HN 0.346 nan 8.360 nan 0.000 0.459 110 F N 3.194 123.181 119.950 0.062 0.000 2.427 110 F HA 0.247 4.778 4.527 0.006 0.000 0.352 110 F C -0.711 175.126 175.800 0.061 0.000 1.100 110 F CA -1.375 56.662 58.000 0.061 0.000 1.191 110 F CB 0.709 39.757 39.000 0.081 0.000 1.128 110 F HN 0.488 nan 8.300 nan 0.000 0.533 111 C N 7.038 125.980 119.300 -0.598 0.000 2.264 111 C HA 0.536 4.999 4.460 0.006 0.000 0.322 111 C C 1.446 175.913 174.990 -0.872 0.000 1.210 111 C CA -0.288 58.431 59.018 -0.499 0.000 1.539 111 C CB -0.282 27.317 27.740 -0.234 0.000 2.167 111 C HN 1.028 nan 8.230 nan 0.000 0.463 112 A N 2.638 125.033 122.820 -0.710 0.000 2.067 112 A HA 0.083 4.407 4.320 0.006 0.000 0.219 112 A C 2.138 179.605 177.584 -0.195 0.000 1.158 112 A CA 1.793 53.518 52.037 -0.521 0.000 0.661 112 A CB -0.397 18.574 19.000 -0.048 0.000 0.801 112 A HN 0.997 nan 8.150 nan 0.000 0.452 113 G N -1.324 107.412 108.800 -0.107 0.000 2.813 113 G HA2 0.412 4.375 3.960 0.006 0.000 0.209 113 G HA3 0.412 4.375 3.960 0.006 0.000 0.209 113 G C 1.028 175.974 174.900 0.076 0.000 1.150 113 G CA 0.610 45.734 45.100 0.039 0.000 0.785 113 G HN 1.557 nan 8.290 nan 0.000 0.535 114 G N -0.663 108.116 108.800 -0.035 0.000 2.750 114 G HA2 0.296 4.260 3.960 0.006 0.000 0.228 114 G HA3 0.296 4.260 3.960 0.006 0.000 0.228 114 G C 0.258 175.137 174.900 -0.036 0.000 1.367 114 G CA -0.238 44.847 45.100 -0.024 0.000 0.871 114 G HN 1.324 nan 8.290 nan 0.000 0.560 115 A N -1.252 121.531 122.820 -0.062 0.000 2.304 115 A HA 0.702 5.025 4.320 0.006 0.000 0.271 115 A C 1.674 179.172 177.584 -0.144 0.000 1.091 115 A CA 0.539 52.488 52.037 -0.146 0.000 0.812 115 A CB 1.140 20.072 19.000 -0.112 0.000 1.056 115 A HN 1.807 nan 8.150 nan 0.000 0.489 116 V N 1.469 121.202 119.914 -0.302 0.000 2.343 116 V HA -0.228 3.895 4.120 0.006 0.000 0.247 116 V C 2.333 178.408 176.094 -0.031 0.000 1.051 116 V CA 2.549 64.719 62.300 -0.216 0.000 1.036 116 V CB -0.989 30.647 31.823 -0.311 0.000 0.654 116 V HN 1.056 nan 8.190 nan 0.000 0.451 117 D N 1.166 121.529 120.400 -0.063 0.000 2.178 117 D HA -0.126 4.517 4.640 0.006 0.000 0.202 117 D C 1.989 178.284 176.300 -0.008 0.000 0.974 117 D CA 1.614 55.594 54.000 -0.033 0.000 0.841 117 D CB -0.219 40.552 40.800 -0.049 0.000 0.953 117 D HN 0.407 nan 8.370 nan 0.000 0.478 118 A N 0.873 123.691 122.820 -0.004 0.000 1.898 118 A HA -0.009 4.314 4.320 0.006 0.000 0.216 118 A C 2.613 180.221 177.584 0.040 0.000 1.181 118 A CA 1.324 53.369 52.037 0.013 0.000 0.620 118 A CB -0.762 18.244 19.000 0.011 0.000 0.819 118 A HN 0.168 nan 8.150 nan 0.000 0.442 119 V N 0.231 120.193 119.914 0.079 0.000 2.255 119 V HA -0.359 3.765 4.120 0.006 0.000 0.247 119 V C 2.666 178.799 176.094 0.065 0.000 1.051 119 V CA 2.407 64.766 62.300 0.099 0.000 1.018 119 V CB -0.776 31.168 31.823 0.203 0.000 0.641 119 V HN 0.588 nan 8.190 nan 0.000 0.445 120 M N -0.817 118.820 119.600 0.062 0.000 2.149 120 M HA -0.190 4.293 4.480 0.006 0.000 0.261 120 M C 2.136 178.448 176.300 0.021 0.000 1.064 120 M CA 1.895 57.219 55.300 0.040 0.000 1.102 120 M CB -0.499 32.119 32.600 0.030 0.000 1.369 120 M HN 0.286 nan 8.290 nan 0.000 0.408 121 L N -0.118 121.113 121.223 0.014 0.000 2.156 121 L HA -0.119 4.224 4.340 0.006 0.000 0.208 121 L C 3.094 179.971 176.870 0.011 0.000 1.095 121 L CA 1.418 56.262 54.840 0.006 0.000 0.770 121 L CB -1.193 40.866 42.059 -0.000 0.000 0.914 121 L HN 0.389 nan 8.230 nan 0.000 0.439 122 E N 0.798 121.009 120.200 0.018 0.000 2.047 122 E HA -0.120 4.233 4.350 0.006 0.000 0.191 122 E C 1.992 178.600 176.600 0.014 0.000 0.987 122 E CA 1.279 57.689 56.400 0.017 0.000 0.799 122 E CB -0.743 28.970 29.700 0.022 0.000 0.752 122 E HN 0.529 nan 8.360 nan 0.000 0.449 123 L N -0.000 121.233 121.223 0.016 0.000 2.554 123 L HA 0.113 4.456 4.340 0.006 0.000 0.226 123 L C 0.419 177.297 176.870 0.013 0.000 1.137 123 L CA 0.623 55.470 54.840 0.013 0.000 0.863 123 L CB -0.205 41.862 42.059 0.013 0.000 0.985 123 L HN 0.385 nan 8.230 nan 0.000 0.451 124 E N 0.944 121.152 120.200 0.014 0.000 2.440 124 E HA -0.253 4.101 4.350 0.006 0.000 0.246 124 E C 0.077 176.687 176.600 0.016 0.000 1.165 124 E CA 0.365 56.772 56.400 0.011 0.000 0.726 124 E CB -1.366 28.340 29.700 0.009 0.000 1.271 124 E HN 0.660 nan 8.360 nan 0.000 0.397 125 R N -1.967 118.548 120.500 0.024 0.000 2.710 125 R HA 0.588 4.931 4.340 0.006 0.000 0.270 125 R C -3.218 173.114 176.300 0.053 0.000 1.021 125 R CA -1.994 54.128 56.100 0.037 0.000 0.889 125 R CB 1.578 31.899 30.300 0.034 0.000 1.243 125 R HN -0.247 nan 8.270 nan 0.000 0.464 126 P HA 0.121 nan 4.420 nan 0.000 0.275 126 P C -0.519 176.855 177.300 0.122 0.000 1.266 126 P CA -0.602 62.562 63.100 0.107 0.000 0.793 126 P CB 0.487 32.289 31.700 0.170 0.000 1.074 127 L N 0.462 121.763 121.223 0.129 0.000 2.452 127 L HA 0.183 4.527 4.340 0.006 0.000 0.267 127 L C 1.555 178.552 176.870 0.212 0.000 1.188 127 L CA 0.662 55.581 54.840 0.132 0.000 0.821 127 L CB -0.605 41.517 42.059 0.104 0.000 1.102 127 L HN 0.506 nan 8.230 nan 0.000 0.470 128 T N -1.829 112.823 114.554 0.164 0.000 2.788 128 T HA 0.116 4.470 4.350 0.006 0.000 0.287 128 T C 1.007 175.866 174.700 0.265 0.000 1.007 128 T CA -0.266 61.959 62.100 0.209 0.000 1.005 128 T CB 0.483 69.409 68.868 0.096 0.000 1.012 128 T HN 0.704 nan 8.240 nan 0.000 0.530 129 E N 0.340 120.763 120.200 0.371 0.000 2.077 129 E HA -0.192 4.161 4.350 0.006 0.000 0.193 129 E C 2.213 178.836 176.600 0.039 0.000 0.989 129 E CA 1.526 58.118 56.400 0.319 0.000 0.800 129 E CB -0.304 29.687 29.700 0.485 0.000 0.746 129 E HN 0.813 nan 8.360 nan 0.000 0.452 130 S N -0.111 115.601 115.700 0.020 0.000 2.402 130 S HA -0.199 4.275 4.470 0.006 0.000 0.229 130 S C 1.922 176.460 174.600 -0.103 0.000 1.021 130 S CA 1.076 59.234 58.200 -0.070 0.000 0.974 130 S CB -0.227 62.949 63.200 -0.041 0.000 0.800 130 S HN 0.322 nan 8.310 nan 0.000 0.484 131 Q N 0.722 120.492 119.800 -0.049 0.000 2.083 131 Q HA 0.145 4.489 4.340 0.006 0.000 0.198 131 Q C 2.206 178.164 176.000 -0.070 0.000 0.969 131 Q CA 1.472 57.250 55.803 -0.041 0.000 0.838 131 Q CB -0.404 28.337 28.738 0.005 0.000 0.900 131 Q HN 0.585 nan 8.270 nan 0.000 0.436 132 I N 0.887 121.396 120.570 -0.101 0.000 2.286 132 I HA -0.316 3.857 4.170 0.006 0.000 0.248 132 I C 2.284 178.199 176.117 -0.336 0.000 1.115 132 I CA 1.275 62.463 61.300 -0.186 0.000 1.392 132 I CB -0.214 37.629 38.000 -0.262 0.000 1.065 132 I HN 0.259 nan 8.210 nan 0.000 0.418 133 Q N -0.045 119.454 119.800 -0.502 0.000 2.124 133 Q HA -0.165 4.178 4.340 0.006 0.000 0.202 133 Q C 2.409 178.141 176.000 -0.448 0.000 0.977 133 Q CA 1.493 56.825 55.803 -0.785 0.000 0.850 133 Q CB -0.138 28.095 28.738 -0.841 0.000 0.901 133 Q HN 0.415 nan 8.270 nan 0.000 0.429 134 V N 0.008 119.763 119.914 -0.265 0.000 2.307 134 V HA -0.205 3.918 4.120 0.006 0.000 0.245 134 V C 2.231 178.261 176.094 -0.108 0.000 1.045 134 V CA 1.341 63.549 62.300 -0.154 0.000 1.024 134 V CB -0.477 31.295 31.823 -0.086 0.000 0.651 134 V HN 0.165 nan 8.190 nan 0.000 0.449 135 V N -0.742 119.123 119.914 -0.081 0.000 2.332 135 V HA -0.323 3.801 4.120 0.006 0.000 0.248 135 V C 2.582 178.612 176.094 -0.107 0.000 1.055 135 V CA 2.289 64.553 62.300 -0.060 0.000 1.038 135 V CB -0.742 31.055 31.823 -0.043 0.000 0.651 135 V HN 0.770 nan 8.190 nan 0.000 0.450 136 C N 0.775 119.974 119.300 -0.169 0.000 2.432 136 C HA -0.162 4.302 4.460 0.006 0.000 0.277 136 C C 2.997 177.900 174.990 -0.144 0.000 1.249 136 C CA 1.753 60.665 59.018 -0.178 0.000 1.725 136 C CB -0.757 26.806 27.740 -0.295 0.000 2.028 136 C HN 0.671 nan 8.230 nan 0.000 0.477 137 K N 0.816 121.109 120.400 -0.179 0.000 2.026 137 K HA -0.152 4.172 4.320 0.006 0.000 0.208 137 K C 2.050 178.631 176.600 -0.032 0.000 1.048 137 K CA 2.039 58.263 56.287 -0.105 0.000 0.929 137 K CB -0.699 31.721 32.500 -0.133 0.000 0.713 137 K HN 0.692 nan 8.250 nan 0.000 0.439 138 Q N -0.387 119.393 119.800 -0.033 0.000 2.083 138 Q HA -0.059 4.284 4.340 0.006 0.000 0.198 138 Q C 2.080 178.086 176.000 0.009 0.000 0.969 138 Q CA 1.812 57.620 55.803 0.007 0.000 0.838 138 Q CB -0.114 28.627 28.738 0.005 0.000 0.900 138 Q HN 0.405 nan 8.270 nan 0.000 0.436 139 T N 1.799 116.337 114.554 -0.027 0.000 2.720 139 T HA -0.153 4.200 4.350 0.006 0.000 0.268 139 T C 1.743 176.431 174.700 -0.021 0.000 1.037 139 T CA 0.957 63.034 62.100 -0.039 0.000 1.144 139 T CB -0.216 68.611 68.868 -0.069 0.000 0.864 139 T HN 0.076 nan 8.240 nan 0.000 0.444 140 L N 1.379 122.608 121.223 0.010 0.000 2.093 140 L HA -0.037 4.306 4.340 0.006 0.000 0.208 140 L C 1.865 178.750 176.870 0.024 0.000 1.085 140 L CA 1.710 56.578 54.840 0.045 0.000 0.755 140 L CB -0.713 41.413 42.059 0.112 0.000 0.904 140 L HN 0.079 nan 8.230 nan 0.000 0.435 141 D N -0.201 120.221 120.400 0.037 0.000 2.104 141 D HA -0.185 4.458 4.640 0.006 0.000 0.194 141 D C 2.219 178.436 176.300 -0.138 0.000 0.994 141 D CA 1.603 55.635 54.000 0.053 0.000 0.830 141 D CB -0.261 40.649 40.800 0.183 0.000 0.959 141 D HN 0.438 nan 8.370 nan 0.000 0.452 142 A N 0.813 123.536 122.820 -0.162 0.000 1.865 142 A HA -0.172 4.151 4.320 0.006 0.000 0.217 142 A C 2.452 179.955 177.584 -0.135 0.000 1.191 142 A CA 1.194 53.077 52.037 -0.257 0.000 0.623 142 A CB -0.942 18.028 19.000 -0.050 0.000 0.826 142 A HN 0.233 nan 8.150 nan 0.000 0.444 143 L N -0.770 120.382 121.223 -0.118 0.000 2.083 143 L HA -0.215 4.129 4.340 0.006 0.000 0.209 143 L C 2.548 179.197 176.870 -0.368 0.000 1.083 143 L CA 1.716 56.407 54.840 -0.249 0.000 0.752 143 L CB -0.577 41.334 42.059 -0.247 0.000 0.899 143 L HN 0.580 nan 8.230 nan 0.000 0.433 144 N N -0.394 118.206 118.700 -0.166 0.000 2.084 144 N HA -0.289 4.454 4.740 0.006 0.000 0.190 144 N C 1.901 177.390 175.510 -0.036 0.000 1.030 144 N CA 1.421 54.429 53.050 -0.069 0.000 0.849 144 N CB -0.292 38.206 38.487 0.017 0.000 1.012 144 N HN 0.288 nan 8.380 nan 0.000 0.423 145 Y N 0.920 121.114 120.300 -0.176 0.000 2.097 145 Y HA -0.190 4.364 4.550 0.006 0.000 0.282 145 Y C 1.937 177.791 175.900 -0.075 0.000 1.152 145 Y CA 1.738 59.750 58.100 -0.147 0.000 1.136 145 Y CB -0.428 37.827 38.460 -0.342 0.000 0.975 145 Y HN 0.108 nan 8.280 nan 0.000 0.498 146 L N -0.688 120.551 121.223 0.026 0.000 1.990 146 L HA -0.335 4.008 4.340 0.006 0.000 0.213 146 L C 2.474 179.400 176.870 0.094 0.000 1.072 146 L CA 2.133 57.005 54.840 0.054 0.000 0.755 146 L CB -0.955 41.211 42.059 0.178 0.000 0.889 146 L HN 0.408 nan 8.230 nan 0.000 0.432 147 H N -0.950 118.129 119.070 0.015 0.000 2.389 147 H HA -0.160 4.399 4.556 0.005 0.000 0.299 147 H C 1.870 177.054 175.328 -0.240 0.000 1.081 147 H CA 0.772 56.775 56.048 -0.074 0.000 1.345 147 H CB 0.100 29.828 29.762 -0.056 0.000 1.393 147 H HN 0.334 nan 8.280 nan 0.000 0.520 148 D N 0.372 120.728 120.400 -0.073 0.000 2.149 148 D HA -0.116 4.527 4.640 0.006 0.000 0.198 148 D C 1.222 177.414 176.300 -0.180 0.000 0.990 148 D CA 0.931 54.846 54.000 -0.143 0.000 0.839 148 D CB -0.225 40.492 40.800 -0.137 0.000 0.948 148 D HN 0.346 nan 8.370 nan 0.000 0.460 149 N N 0.763 119.326 118.700 -0.228 0.000 2.313 149 N HA -0.017 4.726 4.740 0.006 0.000 0.207 149 N C -0.183 175.295 175.510 -0.054 0.000 1.141 149 N CA 0.142 53.073 53.050 -0.198 0.000 0.830 149 N CB 0.559 38.828 38.487 -0.363 0.000 1.008 149 N HN 0.032 nan 8.380 nan 0.000 0.481 150 K N -0.136 120.266 120.400 0.004 0.000 3.230 150 K HA -0.168 4.156 4.320 0.006 0.000 0.285 150 K C -0.344 176.439 176.600 0.304 0.000 1.196 150 K CA 0.574 56.966 56.287 0.176 0.000 0.838 150 K CB -2.191 30.380 32.500 0.118 0.000 1.262 150 K HN 0.335 nan 8.250 nan 0.000 0.492 151 I N 1.359 122.105 120.570 0.293 0.000 2.377 151 I HA 0.364 4.538 4.170 0.006 0.000 0.293 151 I C 0.725 177.097 176.117 0.425 0.000 0.987 151 I CA -0.882 60.579 61.300 0.269 0.000 1.185 151 I CB 1.108 39.206 38.000 0.164 0.000 1.341 151 I HN -0.029 nan 8.210 nan 0.000 0.455 152 I N 5.145 125.870 120.570 0.257 0.000 2.339 152 I HA 0.184 4.357 4.170 0.006 0.000 0.290 152 I C 1.261 177.532 176.117 0.257 0.000 0.994 152 I CA -0.559 60.882 61.300 0.236 0.000 1.191 152 I CB 1.261 39.231 38.000 -0.050 0.000 1.343 152 I HN 0.693 nan 8.210 nan 0.000 0.458 153 H N 7.446 126.666 119.070 0.251 0.000 2.293 153 H HA -0.061 4.498 4.556 0.006 0.000 0.300 153 H C 1.028 176.403 175.328 0.078 0.000 1.082 153 H CA 2.110 58.265 56.048 0.178 0.000 1.308 153 H CB 0.414 30.234 29.762 0.097 0.000 1.375 153 H HN 0.643 nan 8.280 nan 0.000 0.495 154 R N -0.828 119.841 120.500 0.281 0.000 3.840 154 R HA -0.179 4.165 4.340 0.006 0.000 0.464 154 R C -0.444 175.960 176.300 0.174 0.000 0.986 154 R CA 1.170 57.365 56.100 0.158 0.000 1.305 154 R CB -1.590 28.747 30.300 0.061 0.000 1.950 154 R HN 0.340 nan 8.270 nan 0.000 0.526 155 D N 0.210 120.823 120.400 0.356 0.000 3.007 155 D HA 0.161 4.804 4.640 0.006 0.000 0.363 155 D C -1.032 175.325 176.300 0.095 0.000 1.474 155 D CA -0.443 53.677 54.000 0.200 0.000 0.767 155 D CB 0.410 41.284 40.800 0.123 0.000 1.227 155 D HN 0.027 nan 8.370 nan 0.000 0.471 156 L N 2.183 123.367 121.223 -0.065 0.000 2.455 156 L HA 0.318 4.661 4.340 0.006 0.000 0.272 156 L C 0.023 176.820 176.870 -0.121 0.000 1.174 156 L CA 0.854 55.528 54.840 -0.276 0.000 0.869 156 L CB -0.109 41.809 42.059 -0.235 0.000 1.130 156 L HN 0.243 nan 8.230 nan 0.000 0.474 157 K N 3.355 123.668 120.400 -0.146 0.000 2.658 157 K HA 0.555 4.878 4.320 0.006 0.000 0.293 157 K C -0.081 176.445 176.600 -0.123 0.000 1.026 157 K CA -0.308 55.920 56.287 -0.098 0.000 0.871 157 K CB 0.489 32.955 32.500 -0.056 0.000 1.524 157 K HN 0.282 nan 8.250 nan 0.000 0.400 158 A N 0.726 123.482 122.820 -0.107 0.000 1.972 158 A HA -0.025 4.298 4.320 0.006 0.000 0.219 158 A C 1.933 179.433 177.584 -0.139 0.000 1.169 158 A CA 2.093 54.053 52.037 -0.128 0.000 0.635 158 A CB -1.213 17.727 19.000 -0.100 0.000 0.810 158 A HN 0.849 nan 8.150 nan 0.000 0.446 159 G N -0.672 108.065 108.800 -0.105 0.000 2.509 159 G HA2 -0.147 3.816 3.960 0.006 0.000 0.218 159 G HA3 -0.147 3.816 3.960 0.006 0.000 0.218 159 G C 0.929 175.764 174.900 -0.107 0.000 1.124 159 G CA 0.794 45.837 45.100 -0.094 0.000 0.776 159 G HN 0.523 nan 8.290 nan 0.000 0.547 160 N N -0.013 118.611 118.700 -0.127 0.000 2.238 160 N HA 0.239 4.983 4.740 0.006 0.000 0.222 160 N C -0.328 175.077 175.510 -0.174 0.000 1.133 160 N CA -0.043 52.926 53.050 -0.134 0.000 0.854 160 N CB 0.878 39.294 38.487 -0.118 0.000 1.041 160 N HN 0.241 nan 8.380 nan 0.000 0.510 161 I N 1.626 122.070 120.570 -0.210 0.000 2.382 161 I HA 0.311 4.484 4.170 0.006 0.000 0.286 161 I C -0.517 175.391 176.117 -0.348 0.000 1.002 161 I CA -0.521 60.623 61.300 -0.260 0.000 1.135 161 I CB 1.374 39.202 38.000 -0.287 0.000 1.288 161 I HN -0.305 nan 8.210 nan 0.000 0.448 162 L N 5.814 126.862 121.223 -0.292 0.000 2.334 162 L HA 0.561 4.905 4.340 0.006 0.000 0.273 162 L C -0.741 175.968 176.870 -0.268 0.000 1.013 162 L CA -0.612 54.061 54.840 -0.278 0.000 0.816 162 L CB 1.569 43.535 42.059 -0.154 0.000 1.278 162 L HN 0.383 nan 8.230 nan 0.000 0.431 163 F N 0.412 120.307 119.950 -0.092 0.000 2.404 163 F HA 0.302 4.832 4.527 0.005 0.000 0.345 163 F C 1.094 176.827 175.800 -0.112 0.000 1.110 163 F CA -0.685 57.263 58.000 -0.087 0.000 1.130 163 F CB 1.897 40.851 39.000 -0.076 0.000 1.129 163 F HN 0.489 nan 8.300 nan 0.000 0.500 164 T N 0.807 115.436 114.554 0.126 0.000 2.849 164 T HA 0.145 4.499 4.350 0.006 0.000 0.284 164 T C 0.947 175.656 174.700 0.015 0.000 1.004 164 T CA -0.830 61.284 62.100 0.024 0.000 1.021 164 T CB 1.156 70.037 68.868 0.021 0.000 1.013 164 T HN 0.525 nan 8.240 nan 0.000 0.527 165 L N 0.640 121.860 121.223 -0.005 0.000 2.187 165 L HA -0.034 4.310 4.340 0.006 0.000 0.213 165 L C 1.795 178.659 176.870 -0.011 0.000 1.100 165 L CA 1.827 56.666 54.840 -0.002 0.000 0.765 165 L CB -0.810 41.264 42.059 0.024 0.000 0.904 165 L HN 0.727 nan 8.230 nan 0.000 0.437 166 D N -0.984 119.414 120.400 -0.004 0.000 2.340 166 D HA 0.139 4.782 4.640 0.006 0.000 0.220 166 D C 1.527 177.812 176.300 -0.025 0.000 1.039 166 D CA 0.892 54.885 54.000 -0.012 0.000 0.866 166 D CB 0.258 41.056 40.800 -0.003 0.000 0.913 166 D HN 0.430 nan 8.370 nan 0.000 0.523 167 G N 1.526 110.307 108.800 -0.033 0.000 2.132 167 G HA2 -0.201 3.762 3.960 0.006 0.000 0.234 167 G HA3 -0.201 3.762 3.960 0.006 0.000 0.234 167 G C -0.094 174.815 174.900 0.014 0.000 0.989 167 G CA -0.149 44.915 45.100 -0.060 0.000 0.676 167 G HN 0.210 nan 8.290 nan 0.000 0.522 168 D N -0.161 120.271 120.400 0.052 0.000 2.437 168 D HA 0.691 5.335 4.640 0.006 0.000 0.259 168 D C 0.822 177.208 176.300 0.143 0.000 1.118 168 D CA 0.173 54.217 54.000 0.074 0.000 1.017 168 D CB 1.546 42.365 40.800 0.032 0.000 1.120 168 D HN 0.611 nan 8.370 nan 0.000 0.541 169 I N -3.012 117.610 120.570 0.087 0.000 2.797 169 I HA 0.551 4.724 4.170 0.006 0.000 0.307 169 I C -0.813 175.305 176.117 0.002 0.000 1.033 169 I CA -0.585 60.731 61.300 0.027 0.000 1.071 169 I CB 1.750 39.715 38.000 -0.059 0.000 1.255 169 I HN 0.035 nan 8.210 nan 0.000 0.445 170 K N 3.794 124.177 120.400 -0.029 0.000 2.427 170 K HA 0.556 4.879 4.320 0.006 0.000 0.252 170 K C -1.556 175.032 176.600 -0.020 0.000 0.931 170 K CA -0.950 55.339 56.287 0.003 0.000 0.793 170 K CB 2.392 34.904 32.500 0.020 0.000 1.211 170 K HN 0.580 nan 8.250 nan 0.000 0.426 171 L N 2.448 123.688 121.223 0.030 0.000 2.349 171 L HA 0.536 4.879 4.340 0.006 0.000 0.275 171 L C -0.581 176.339 176.870 0.083 0.000 1.115 171 L CA 0.503 55.350 54.840 0.013 0.000 0.820 171 L CB 0.879 42.977 42.059 0.065 0.000 1.135 171 L HN 0.868 nan 8.230 nan 0.000 0.445 172 A N 3.095 125.883 122.820 -0.054 0.000 2.475 172 A HA 0.639 4.963 4.320 0.006 0.000 0.281 172 A C -0.566 176.844 177.584 -0.290 0.000 1.263 172 A CA -0.201 51.800 52.037 -0.061 0.000 0.776 172 A CB 0.604 19.599 19.000 -0.008 0.000 1.347 172 A HN 0.722 nan 8.150 nan 0.000 0.443 173 D N -1.653 118.620 120.400 -0.211 0.000 3.620 173 D HA -0.144 4.500 4.640 0.006 0.000 0.237 173 D C -0.758 175.220 176.300 -0.537 0.000 1.111 173 D CA 0.718 54.588 54.000 -0.217 0.000 1.070 173 D CB -1.325 39.411 40.800 -0.105 0.000 0.891 173 D HN 0.430 nan 8.370 nan 0.000 0.412 174 F N 0.214 120.084 119.950 -0.134 0.000 2.713 174 F HA 0.359 4.889 4.527 0.005 0.000 0.294 174 F C 2.249 177.972 175.800 -0.129 0.000 1.152 174 F CA 0.077 57.940 58.000 -0.229 0.000 1.385 174 F CB 0.530 39.442 39.000 -0.147 0.000 0.981 174 F HN 0.357 nan 8.300 nan 0.000 0.514 175 G N 0.326 109.126 108.800 -0.001 0.000 2.448 175 G HA2 -0.160 3.803 3.960 0.006 0.000 0.219 175 G HA3 -0.160 3.803 3.960 0.006 0.000 0.219 175 G C 1.300 176.202 174.900 0.003 0.000 1.127 175 G CA 1.508 46.628 45.100 0.034 0.000 0.766 175 G HN 0.380 nan 8.290 nan 0.000 0.552 176 V N -2.570 117.323 119.914 -0.034 0.000 3.159 176 V HA 0.438 4.562 4.120 0.006 0.000 0.333 176 V C 0.554 176.632 176.094 -0.026 0.000 1.424 176 V CA -0.533 61.750 62.300 -0.029 0.000 1.125 176 V CB 0.031 31.841 31.823 -0.021 0.000 1.075 176 V HN 0.034 nan 8.190 nan 0.000 0.482 177 S N 1.957 117.643 115.700 -0.023 0.000 2.576 177 S HA 0.682 5.155 4.470 0.006 0.000 0.272 177 S C 0.443 175.058 174.600 0.026 0.000 1.352 177 S CA 0.493 58.705 58.200 0.020 0.000 1.021 177 S CB 1.106 64.378 63.200 0.121 0.000 0.887 177 S HN 1.129 nan 8.310 nan 0.000 0.542 178 A N 2.025 124.864 122.820 0.031 0.000 2.330 178 A HA 0.643 4.967 4.320 0.006 0.000 0.327 178 A C -0.303 177.304 177.584 0.039 0.000 1.155 178 A CA -0.711 51.331 52.037 0.010 0.000 0.803 178 A CB 0.792 19.772 19.000 -0.033 0.000 1.208 178 A HN 0.697 nan 8.150 nan 0.000 0.477 179 K N 2.434 122.853 120.400 0.032 0.000 2.507 179 K HA 0.262 4.585 4.320 0.006 0.000 0.253 179 K C -0.635 175.993 176.600 0.045 0.000 0.969 179 K CA -0.534 55.782 56.287 0.048 0.000 0.908 179 K CB 0.566 33.083 32.500 0.028 0.000 1.127 179 K HN 0.723 nan 8.250 nan 0.000 0.437 180 N N 2.123 120.867 118.700 0.074 0.000 2.314 180 N HA -0.071 4.673 4.740 0.006 0.000 0.200 180 N C 1.084 176.632 175.510 0.062 0.000 1.135 180 N CA 0.442 53.533 53.050 0.069 0.000 0.835 180 N CB 0.676 39.229 38.487 0.110 0.000 0.989 180 N HN 0.722 nan 8.380 nan 0.000 0.478 181 T N -1.939 112.645 114.554 0.050 0.000 2.737 181 T HA -0.081 4.272 4.350 0.006 0.000 0.265 181 T C 1.370 176.088 174.700 0.030 0.000 1.038 181 T CA 0.577 62.699 62.100 0.036 0.000 1.144 181 T CB 0.553 69.435 68.868 0.024 0.000 0.866 181 T HN 0.099 nan 8.240 nan 0.000 0.434 185 Q N 0.244 120.061 119.800 0.029 0.000 2.135 185 Q HA -0.207 4.137 4.340 0.006 0.000 0.204 185 Q C 2.231 178.245 176.000 0.023 0.000 0.981 185 Q CA 2.557 58.373 55.803 0.022 0.000 0.856 185 Q CB -0.628 28.119 28.738 0.015 0.000 0.902 185 Q HN 0.669 nan 8.270 nan 0.000 0.425 186 R N 0.041 120.557 120.500 0.027 0.000 2.066 186 R HA -0.030 4.313 4.340 0.006 0.000 0.232 186 R C 2.430 178.756 176.300 0.044 0.000 1.131 186 R CA 1.481 57.598 56.100 0.028 0.000 0.955 186 R CB -0.097 30.217 30.300 0.024 0.000 0.851 186 R HN 0.261 nan 8.270 nan 0.000 0.432 187 R N 0.594 121.124 120.500 0.048 0.000 2.148 187 R HA -0.033 4.311 4.340 0.006 0.000 0.227 187 R C 0.751 177.111 176.300 0.100 0.000 1.103 187 R CA 0.600 56.737 56.100 0.063 0.000 0.983 187 R CB -0.358 29.971 30.300 0.049 0.000 0.874 187 R HN 0.381 nan 8.270 nan 0.000 0.451 191 I N 1.620 122.318 120.570 0.213 0.000 2.730 191 I HA 0.733 4.906 4.170 0.006 0.000 0.298 191 I C 0.472 176.714 176.117 0.209 0.000 1.089 191 I CA 0.056 61.423 61.300 0.112 0.000 1.041 191 I CB 1.268 39.298 38.000 0.049 0.000 1.235 191 I HN 1.306 nan 8.210 nan 0.000 0.423 192 G N 4.021 112.917 108.800 0.159 0.000 2.855 192 G HA2 -0.165 3.798 3.960 0.006 0.000 0.352 192 G HA3 -0.165 3.798 3.960 0.006 0.000 0.352 192 G C -0.357 174.651 174.900 0.180 0.000 1.415 192 G CA -0.725 44.468 45.100 0.156 0.000 0.871 192 G HN 0.612 nan 8.290 nan 0.000 0.543 193 T N 2.857 117.457 114.554 0.075 0.000 2.749 193 T HA 0.535 4.889 4.350 0.006 0.000 0.295 193 T C -1.719 172.831 174.700 -0.251 0.000 0.936 193 T CA -0.183 61.813 62.100 -0.173 0.000 1.060 193 T CB 1.688 70.287 68.868 -0.448 0.000 0.904 193 T HN 0.603 nan 8.240 nan 0.000 0.500 194 P HA 0.248 nan 4.420 nan 0.000 0.214 194 P C 0.017 177.176 177.300 -0.234 0.000 1.849 194 P CA -0.494 62.490 63.100 -0.194 0.000 1.022 194 P CB -0.262 31.122 31.700 -0.526 0.000 1.912 195 Y N -0.801 119.356 120.300 -0.239 0.000 2.315 195 Y HA -0.098 4.455 4.550 0.005 0.000 0.288 195 Y C 1.749 177.306 175.900 -0.571 0.000 1.154 195 Y CA 0.871 58.589 58.100 -0.636 0.000 1.229 195 Y CB -0.132 37.539 38.460 -1.315 0.000 0.980 195 Y HN 0.304 nan 8.280 nan 0.000 0.540 196 W N -0.829 120.507 121.300 0.059 0.000 3.316 196 W HA 0.225 4.889 4.660 0.006 0.000 0.327 196 W C 0.424 176.921 176.519 -0.037 0.000 1.232 196 W CA -0.330 57.025 57.345 0.017 0.000 1.805 196 W CB -0.183 29.288 29.460 0.018 0.000 1.090 196 W HN -0.033 nan 8.180 nan 0.000 0.654 197 M N 1.621 121.262 119.600 0.069 0.000 2.185 197 M HA 0.465 4.948 4.480 0.006 0.000 0.357 197 M C 0.449 176.738 176.300 -0.019 0.000 1.260 197 M CA 0.076 55.370 55.300 -0.011 0.000 1.124 197 M CB 0.972 33.485 32.600 -0.144 0.000 1.600 197 M HN -0.132 nan 8.290 nan 0.000 0.467 198 A N 6.817 129.633 122.820 -0.007 0.000 2.445 198 A HA 0.364 4.687 4.320 0.006 0.000 0.242 198 A C -2.070 175.501 177.584 -0.022 0.000 1.075 198 A CA -1.262 50.770 52.037 -0.008 0.000 0.777 198 A CB -0.428 18.571 19.000 -0.001 0.000 1.013 198 A HN 0.747 nan 8.150 nan 0.000 0.493 199 P HA -0.149 nan 4.420 nan 0.000 0.220 199 P C 1.204 178.494 177.300 -0.016 0.000 1.148 199 P CA 1.378 64.465 63.100 -0.021 0.000 0.803 199 P CB 0.139 31.829 31.700 -0.017 0.000 0.782 200 E N -0.014 120.179 120.200 -0.012 0.000 2.208 200 E HA -0.065 4.288 4.350 0.006 0.000 0.193 200 E C 1.637 178.234 176.600 -0.005 0.000 0.988 200 E CA 1.088 57.483 56.400 -0.008 0.000 0.828 200 E CB -1.164 28.531 29.700 -0.009 0.000 0.763 200 E HN 0.109 nan 8.360 nan 0.000 0.478 201 V N 1.400 121.308 119.914 -0.011 0.000 2.488 201 V HA -0.149 3.974 4.120 0.006 0.000 0.246 201 V C 2.681 178.767 176.094 -0.014 0.000 1.046 201 V CA 1.077 63.371 62.300 -0.010 0.000 1.053 201 V CB -0.176 31.635 31.823 -0.020 0.000 0.679 201 V HN 0.075 nan 8.190 nan 0.000 0.458 202 V N -0.327 119.569 119.914 -0.030 0.000 2.287 202 V HA -0.263 3.861 4.120 0.006 0.000 0.248 202 V C 2.287 178.379 176.094 -0.003 0.000 1.053 202 V CA 1.787 64.069 62.300 -0.029 0.000 1.027 202 V CB -0.556 31.242 31.823 -0.041 0.000 0.646 202 V HN 0.430 nan 8.190 nan 0.000 0.447 203 M N -1.447 118.152 119.600 -0.003 0.000 2.618 203 M HA 0.126 4.610 4.480 0.006 0.000 0.240 203 M C 0.984 177.289 176.300 0.009 0.000 1.123 203 M CA 0.150 55.451 55.300 0.003 0.000 1.060 203 M CB -1.426 31.174 32.600 -0.001 0.000 1.535 203 M HN 0.601 nan 8.290 nan 0.000 0.507 204 C N 2.331 121.640 119.300 0.015 0.000 4.350 204 C HA -0.112 4.351 4.460 0.006 0.000 0.302 204 C C 0.675 175.677 174.990 0.019 0.000 1.390 204 C CA 0.283 59.314 59.018 0.021 0.000 2.016 204 C CB -2.390 25.364 27.740 0.023 0.000 1.271 204 C HN 0.495 nan 8.230 nan 0.000 0.760 205 E N -0.056 120.154 120.200 0.015 0.000 2.989 205 E HA 0.132 4.485 4.350 0.006 0.000 0.207 205 E C 0.899 177.508 176.600 0.015 0.000 0.989 205 E CA 0.418 56.828 56.400 0.016 0.000 1.186 205 E CB 0.550 30.256 29.700 0.009 0.000 1.141 205 E HN 0.879 nan 8.360 nan 0.000 0.454 206 T N -1.943 112.623 114.554 0.021 0.000 2.788 206 T HA 0.069 4.423 4.350 0.006 0.000 0.287 206 T C 1.645 176.364 174.700 0.032 0.000 1.007 206 T CA 0.109 62.220 62.100 0.018 0.000 1.005 206 T CB 1.424 70.306 68.868 0.023 0.000 1.012 206 T HN 0.024 nan 8.240 nan 0.000 0.530 207 S N -0.003 115.709 115.700 0.020 0.000 2.442 207 S HA -0.129 4.345 4.470 0.006 0.000 0.236 207 S C 1.917 176.574 174.600 0.095 0.000 1.007 207 S CA 0.651 58.873 58.200 0.036 0.000 0.965 207 S CB -0.647 62.547 63.200 -0.011 0.000 0.773 207 S HN 0.633 nan 8.310 nan 0.000 0.504 208 K N 1.057 121.511 120.400 0.089 0.000 2.211 208 K HA 0.060 4.383 4.320 0.006 0.000 0.203 208 K C 1.383 178.104 176.600 0.202 0.000 1.050 208 K CA 1.310 57.681 56.287 0.139 0.000 0.945 208 K CB -0.645 31.909 32.500 0.091 0.000 0.732 208 K HN 0.663 nan 8.250 nan 0.000 0.451 209 D N -0.721 119.754 120.400 0.126 0.000 2.389 209 D HA 0.114 4.757 4.640 0.006 0.000 0.206 209 D C 0.450 176.788 176.300 0.064 0.000 1.055 209 D CA 0.137 54.180 54.000 0.071 0.000 0.856 209 D CB 0.331 41.153 40.800 0.038 0.000 0.957 209 D HN 0.240 nan 8.370 nan 0.000 0.509 210 R N 0.921 121.492 120.500 0.117 0.000 2.500 210 R HA 0.224 4.568 4.340 0.006 0.000 0.275 210 R C -1.614 174.807 176.300 0.203 0.000 1.051 210 R CA -1.397 54.775 56.100 0.119 0.000 1.088 210 R CB 0.704 31.072 30.300 0.113 0.000 1.063 210 R HN -0.193 nan 8.270 nan 0.000 0.511 211 P HA -0.167 nan 4.420 nan 0.000 0.225 211 P C 0.626 178.071 177.300 0.242 0.000 1.148 211 P CA 0.938 64.139 63.100 0.168 0.000 0.779 211 P CB -0.017 31.730 31.700 0.080 0.000 0.780 212 Y N 1.592 121.958 120.300 0.110 0.000 2.014 212 Y HA -0.305 4.248 4.550 0.005 0.000 0.272 212 Y C 1.885 177.791 175.900 0.009 0.000 1.164 212 Y CA 2.039 60.169 58.100 0.050 0.000 1.114 212 Y CB -0.714 37.760 38.460 0.023 0.000 0.961 212 Y HN -0.088 nan 8.280 nan 0.000 0.489 213 D N -1.210 119.278 120.400 0.146 0.000 2.178 213 D HA -0.169 4.475 4.640 0.006 0.000 0.202 213 D C 1.927 178.057 176.300 -0.283 0.000 0.974 213 D CA 1.427 55.370 54.000 -0.095 0.000 0.841 213 D CB -0.512 40.183 40.800 -0.175 0.000 0.953 213 D HN 0.500 nan 8.370 nan 0.000 0.478 214 Y N 1.209 121.412 120.300 -0.162 0.000 2.293 214 Y HA -0.026 4.527 4.550 0.005 0.000 0.291 214 Y C 2.223 177.955 175.900 -0.280 0.000 1.137 214 Y CA 0.685 58.544 58.100 -0.402 0.000 1.202 214 Y CB -0.193 37.844 38.460 -0.704 0.000 0.990 214 Y HN -0.119 nan 8.280 nan 0.000 0.537 215 K N 0.147 120.530 120.400 -0.028 0.000 2.360 215 K HA -0.111 4.212 4.320 0.006 0.000 0.201 215 K C 2.228 178.843 176.600 0.025 0.000 1.046 215 K CA 0.673 56.967 56.287 0.011 0.000 0.945 215 K CB -0.238 32.234 32.500 -0.046 0.000 0.750 215 K HN 0.328 nan 8.250 nan 0.000 0.464 216 A N 1.806 124.606 122.820 -0.032 0.000 1.972 216 A HA -0.205 4.118 4.320 0.006 0.000 0.219 216 A C 1.501 179.164 177.584 0.131 0.000 1.169 216 A CA 1.722 53.765 52.037 0.011 0.000 0.635 216 A CB -0.246 18.725 19.000 -0.048 0.000 0.810 216 A HN 0.173 nan 8.150 nan 0.000 0.446 217 D N -0.318 120.182 120.400 0.168 0.000 2.178 217 D HA -0.088 4.555 4.640 0.006 0.000 0.201 217 D C 2.012 178.438 176.300 0.211 0.000 0.980 217 D CA 1.225 55.363 54.000 0.230 0.000 0.842 217 D CB -0.263 40.774 40.800 0.395 0.000 0.948 217 D HN 0.245 nan 8.370 nan 0.000 0.472 218 V N 0.741 120.789 119.914 0.225 0.000 2.358 218 V HA -0.185 3.939 4.120 0.006 0.000 0.246 218 V C 2.183 178.362 176.094 0.141 0.000 1.047 218 V CA 1.199 63.603 62.300 0.173 0.000 1.035 218 V CB -0.449 31.471 31.823 0.161 0.000 0.658 218 V HN 0.394 nan 8.190 nan 0.000 0.452 219 W N 1.183 122.482 121.300 -0.001 0.000 2.335 219 W HA -0.207 4.456 4.660 0.004 0.000 0.311 219 W C 2.476 178.987 176.519 -0.013 0.000 1.213 219 W CA 2.129 59.461 57.345 -0.022 0.000 1.274 219 W CB -0.500 28.941 29.460 -0.033 0.000 1.148 219 W HN 0.332 nan 8.180 nan 0.000 0.498 220 S N 1.356 117.212 115.700 0.260 0.000 2.399 220 S HA -0.226 4.247 4.470 0.006 0.000 0.231 220 S C 1.716 176.316 174.600 0.001 0.000 1.022 220 S CA 1.405 59.683 58.200 0.129 0.000 0.983 220 S CB -0.820 62.456 63.200 0.127 0.000 0.803 220 S HN 0.269 nan 8.310 nan 0.000 0.480 221 L N 2.388 123.620 121.223 0.015 0.000 1.989 221 L HA -0.061 4.283 4.340 0.006 0.000 0.211 221 L C 2.304 179.158 176.870 -0.026 0.000 1.071 221 L CA 2.213 57.058 54.840 0.008 0.000 0.749 221 L CB -1.423 40.682 42.059 0.077 0.000 0.890 221 L HN 0.297 nan 8.230 nan 0.000 0.431 222 G N -0.030 108.707 108.800 -0.105 0.000 2.469 222 G HA2 -0.255 3.708 3.960 0.006 0.000 0.219 222 G HA3 -0.255 3.708 3.960 0.006 0.000 0.219 222 G C 1.517 176.267 174.900 -0.250 0.000 1.150 222 G CA 1.092 46.069 45.100 -0.206 0.000 0.763 222 G HN 0.407 nan 8.290 nan 0.000 0.561 223 I N 1.516 121.910 120.570 -0.293 0.000 2.252 223 I HA -0.104 4.069 4.170 0.006 0.000 0.245 223 I C 2.878 178.920 176.117 -0.125 0.000 1.102 223 I CA 1.482 62.653 61.300 -0.215 0.000 1.385 223 I CB -1.667 36.252 38.000 -0.134 0.000 1.064 223 I HN 0.112 nan 8.210 nan 0.000 0.414 224 T N 1.880 116.379 114.554 -0.093 0.000 2.788 224 T HA -0.095 4.258 4.350 0.006 0.000 0.268 224 T C 2.144 176.804 174.700 -0.067 0.000 1.044 224 T CA 1.042 63.096 62.100 -0.076 0.000 1.139 224 T CB -0.304 68.517 68.868 -0.078 0.000 0.867 224 T HN 0.251 nan 8.240 nan 0.000 0.454 225 L N 0.237 121.431 121.223 -0.047 0.000 2.046 225 L HA -0.021 4.322 4.340 0.006 0.000 0.208 225 L C 2.487 179.354 176.870 -0.004 0.000 1.077 225 L CA 1.263 56.108 54.840 0.008 0.000 0.747 225 L CB -0.644 41.483 42.059 0.113 0.000 0.896 225 L HN 0.261 nan 8.230 nan 0.000 0.432 226 I N -0.173 120.334 120.570 -0.106 0.000 2.226 226 I HA -0.289 3.884 4.170 0.006 0.000 0.245 226 I C 2.648 178.691 176.117 -0.124 0.000 1.100 226 I CA 1.324 62.513 61.300 -0.185 0.000 1.374 226 I CB -0.355 37.508 38.000 -0.229 0.000 1.057 226 I HN 0.360 nan 8.210 nan 0.000 0.413 227 E N 1.210 121.354 120.200 -0.094 0.000 2.097 227 E HA -0.263 4.090 4.350 0.006 0.000 0.196 227 E C 2.337 178.905 176.600 -0.052 0.000 1.000 227 E CA 1.527 57.885 56.400 -0.071 0.000 0.804 227 E CB -0.028 29.633 29.700 -0.066 0.000 0.740 227 E HN 0.444 nan 8.360 nan 0.000 0.454 228 M N -0.258 119.315 119.600 -0.045 0.000 2.319 228 M HA -0.058 4.425 4.480 0.006 0.000 0.265 228 M C 2.306 178.614 176.300 0.014 0.000 1.068 228 M CA 1.139 56.430 55.300 -0.015 0.000 1.118 228 M CB 0.074 32.660 32.600 -0.023 0.000 1.395 228 M HN 0.160 nan 8.290 nan 0.000 0.435 229 A N 0.116 122.910 122.820 -0.043 0.000 2.067 229 A HA -0.067 4.257 4.320 0.006 0.000 0.217 229 A C 1.491 179.136 177.584 0.101 0.000 1.156 229 A CA 1.229 53.208 52.037 -0.097 0.000 0.683 229 A CB -0.143 18.498 19.000 -0.598 0.000 0.808 229 A HN 0.541 nan 8.150 nan 0.000 0.455 230 E N -1.899 118.319 120.200 0.031 0.000 2.789 230 E HA 0.377 4.730 4.350 0.006 0.000 0.217 230 E C 0.219 176.813 176.600 -0.009 0.000 0.970 230 E CA 0.159 56.588 56.400 0.048 0.000 1.201 230 E CB 0.385 30.097 29.700 0.019 0.000 1.069 230 E HN 0.431 nan 8.360 nan 0.000 0.499 231 I N 0.044 120.605 120.570 -0.016 0.000 4.300 231 I HA -0.434 3.739 4.170 0.006 0.000 0.079 231 I C 0.351 176.404 176.117 -0.107 0.000 0.562 231 I CA 1.725 62.995 61.300 -0.050 0.000 1.126 231 I CB -0.760 37.210 38.000 -0.050 0.000 1.002 231 I HN 0.141 nan 8.210 nan 0.000 0.174 232 E N 2.588 122.675 120.200 -0.189 0.000 2.235 232 E HA 0.436 4.789 4.350 0.006 0.000 0.265 232 E C -2.375 174.155 176.600 -0.118 0.000 0.940 232 E CA -1.734 54.512 56.400 -0.257 0.000 0.819 232 E CB 1.774 31.050 29.700 -0.706 0.000 1.206 232 E HN 0.099 nan 8.360 nan 0.000 0.409 233 P HA 0.233 nan 4.420 nan 0.000 0.276 233 P C -2.631 174.713 177.300 0.073 0.000 1.252 233 P CA -1.752 61.350 63.100 0.004 0.000 0.802 233 P CB -0.366 31.337 31.700 0.006 0.000 1.035 234 P HA -0.057 nan 4.420 nan 0.000 0.265 234 P C -0.025 177.094 177.300 -0.300 0.000 1.187 234 P CA 1.076 64.000 63.100 -0.293 0.000 0.766 234 P CB -0.392 30.997 31.700 -0.518 0.000 0.820 235 H N 0.102 119.164 119.070 -0.014 0.000 3.109 235 H HA -0.186 4.373 4.556 0.005 0.000 0.245 235 H C 1.466 176.750 175.328 -0.074 0.000 1.187 235 H CA 1.195 57.204 56.048 -0.065 0.000 1.136 235 H CB -2.452 27.305 29.762 -0.008 0.000 1.243 235 H HN 0.800 nan 8.280 nan 0.000 0.328 236 H N 1.561 120.672 119.070 0.068 0.000 2.518 236 H HA -0.056 4.503 4.556 0.006 0.000 0.289 236 H C 1.531 176.886 175.328 0.045 0.000 1.051 236 H CA 1.495 57.570 56.048 0.045 0.000 1.280 236 H CB 0.191 29.963 29.762 0.016 0.000 1.380 236 H HN 0.598 nan 8.280 nan 0.000 0.566 237 E N 1.945 121.935 120.200 -0.349 0.000 2.442 237 E HA 0.040 4.393 4.350 0.006 0.000 0.195 237 E C 0.796 177.361 176.600 -0.059 0.000 1.030 237 E CA -0.201 56.093 56.400 -0.177 0.000 0.869 237 E CB -0.255 29.289 29.700 -0.259 0.000 0.857 237 E HN 0.449 nan 8.360 nan 0.000 0.505 238 L N 2.101 123.303 121.223 -0.035 0.000 2.453 238 L HA 0.130 4.473 4.340 0.006 0.000 0.261 238 L C 0.932 177.803 176.870 0.002 0.000 1.179 238 L CA -0.630 54.201 54.840 -0.014 0.000 0.813 238 L CB 0.181 42.231 42.059 -0.015 0.000 1.110 238 L HN 0.028 nan 8.230 nan 0.000 0.466 239 N N 2.415 121.113 118.700 -0.004 0.000 2.359 239 N HA -0.036 4.708 4.740 0.006 0.000 0.261 239 N C -1.805 173.708 175.510 0.005 0.000 1.267 239 N CA -0.905 52.145 53.050 0.001 0.000 0.864 239 N CB 1.290 39.774 38.487 -0.005 0.000 1.063 239 N HN 0.283 nan 8.380 nan 0.000 0.474 240 P HA -0.146 nan 4.420 nan 0.000 0.217 240 P C 1.527 178.831 177.300 0.008 0.000 1.148 240 P CA 1.224 64.335 63.100 0.018 0.000 0.828 240 P CB 0.168 31.880 31.700 0.021 0.000 0.783 241 M N -1.647 117.954 119.600 0.000 0.000 2.358 241 M HA -0.113 4.370 4.480 0.006 0.000 0.264 241 M C 1.790 178.081 176.300 -0.015 0.000 1.064 241 M CA 1.536 56.832 55.300 -0.006 0.000 1.093 241 M CB -1.076 31.519 32.600 -0.008 0.000 1.401 241 M HN 0.025 nan 8.290 nan 0.000 0.440 242 R N -0.956 119.531 120.500 -0.021 0.000 2.254 242 R HA 0.093 4.437 4.340 0.006 0.000 0.195 242 R C 2.125 178.389 176.300 -0.059 0.000 0.957 242 R CA 0.117 56.192 56.100 -0.041 0.000 1.024 242 R CB 0.148 30.419 30.300 -0.048 0.000 0.952 242 R HN 0.159 nan 8.270 nan 0.000 0.484 243 V N 1.158 121.052 119.914 -0.033 0.000 2.343 243 V HA -0.245 3.878 4.120 0.006 0.000 0.247 243 V C 2.046 178.122 176.094 -0.029 0.000 1.051 243 V CA 1.494 63.779 62.300 -0.025 0.000 1.036 243 V CB -0.293 31.558 31.823 0.046 0.000 0.654 243 V HN 0.192 nan 8.190 nan 0.000 0.451 244 L N -0.819 120.393 121.223 -0.018 0.000 2.017 244 L HA -0.118 4.226 4.340 0.006 0.000 0.208 244 L C 2.246 179.089 176.870 -0.044 0.000 1.073 244 L CA 1.686 56.512 54.840 -0.022 0.000 0.745 244 L CB -1.240 40.807 42.059 -0.020 0.000 0.894 244 L HN 0.318 nan 8.230 nan 0.000 0.432 245 L N -0.229 120.962 121.223 -0.052 0.000 2.012 245 L HA -0.235 4.109 4.340 0.006 0.000 0.210 245 L C 2.567 179.386 176.870 -0.084 0.000 1.073 245 L CA 1.914 56.718 54.840 -0.060 0.000 0.748 245 L CB -0.717 41.309 42.059 -0.055 0.000 0.891 245 L HN 0.171 nan 8.230 nan 0.000 0.431 246 K N 0.057 120.376 120.400 -0.135 0.000 2.032 246 K HA -0.157 4.166 4.320 0.006 0.000 0.209 246 K C 1.927 178.425 176.600 -0.169 0.000 1.048 246 K CA 2.188 58.335 56.287 -0.234 0.000 0.927 246 K CB -0.550 31.659 32.500 -0.485 0.000 0.712 246 K HN 0.509 nan 8.250 nan 0.000 0.441 247 I N 0.358 120.880 120.570 -0.080 0.000 2.163 247 I HA -0.301 3.872 4.170 0.006 0.000 0.243 247 I C 2.335 178.448 176.117 -0.007 0.000 1.085 247 I CA 1.339 62.668 61.300 0.048 0.000 1.347 247 I CB -0.559 37.485 38.000 0.074 0.000 1.044 247 I HN 0.251 nan 8.210 nan 0.000 0.408 248 A N 1.020 123.811 122.820 -0.048 0.000 1.873 248 A HA -0.262 4.062 4.320 0.006 0.000 0.218 248 A C 2.344 179.906 177.584 -0.035 0.000 1.193 248 A CA 2.011 54.015 52.037 -0.055 0.000 0.629 248 A CB -0.546 18.421 19.000 -0.055 0.000 0.826 248 A HN 0.373 nan 8.150 nan 0.000 0.447 249 K N -0.055 120.324 120.400 -0.035 0.000 2.155 249 K HA 0.044 4.368 4.320 0.006 0.000 0.203 249 K C 0.438 177.035 176.600 -0.005 0.000 1.052 249 K CA 0.729 57.001 56.287 -0.025 0.000 0.948 249 K CB -0.072 32.406 32.500 -0.038 0.000 0.728 249 K HN 0.392 nan 8.250 nan 0.000 0.448 250 S N 1.429 117.136 115.700 0.011 0.000 2.610 250 S HA 0.123 4.596 4.470 0.006 0.000 0.273 250 S C 0.009 174.656 174.600 0.078 0.000 1.274 250 S CA -0.751 57.476 58.200 0.046 0.000 1.023 250 S CB 1.253 64.500 63.200 0.078 0.000 0.962 250 S HN 0.059 nan 8.310 nan 0.000 0.523 251 E N 1.974 122.217 120.200 0.072 0.000 2.438 251 E HA 0.126 4.480 4.350 0.006 0.000 0.261 251 E C -2.219 174.461 176.600 0.133 0.000 1.103 251 E CA -1.524 54.926 56.400 0.084 0.000 0.959 251 E CB -0.471 29.258 29.700 0.048 0.000 0.958 251 E HN 0.290 nan 8.360 nan 0.000 0.447 252 P HA 0.071 nan 4.420 nan 0.000 0.267 252 P C -2.281 175.023 177.300 0.007 0.000 1.200 252 P CA -0.680 62.514 63.100 0.156 0.000 0.772 252 P CB -0.296 31.452 31.700 0.081 0.000 0.855 253 P HA 0.133 nan 4.420 nan 0.000 0.272 253 P C -0.527 176.661 177.300 -0.187 0.000 1.223 253 P CA 0.011 63.038 63.100 -0.121 0.000 0.784 253 P CB 0.472 32.059 31.700 -0.190 0.000 0.923 254 T N -1.504 112.950 114.554 -0.167 0.000 2.907 254 T HA 0.559 4.912 4.350 0.006 0.000 0.290 254 T C 0.180 174.753 174.700 -0.212 0.000 1.066 254 T CA -1.040 60.941 62.100 -0.198 0.000 1.012 254 T CB 0.477 69.261 68.868 -0.139 0.000 1.184 254 T HN 0.142 nan 8.240 nan 0.000 0.522 255 L N 1.672 122.733 121.223 -0.271 0.000 2.455 255 L HA 0.374 4.718 4.340 0.006 0.000 0.272 255 L C 1.911 178.738 176.870 -0.072 0.000 1.174 255 L CA -0.321 54.368 54.840 -0.251 0.000 0.869 255 L CB 0.399 42.206 42.059 -0.419 0.000 1.130 255 L HN 1.042 nan 8.230 nan 0.000 0.474 256 A N 3.412 126.223 122.820 -0.014 0.000 1.933 256 A HA -0.112 4.211 4.320 0.006 0.000 0.218 256 A C 1.020 178.640 177.584 0.061 0.000 1.175 256 A CA 1.174 53.227 52.037 0.027 0.000 0.628 256 A CB -0.162 18.864 19.000 0.044 0.000 0.814 256 A HN 0.809 nan 8.150 nan 0.000 0.444 257 Q N -0.496 119.385 119.800 0.134 0.000 2.788 257 Q HA 0.204 4.548 4.340 0.006 0.000 0.261 257 Q C -2.155 173.927 176.000 0.138 0.000 1.029 257 Q CA -1.994 53.869 55.803 0.100 0.000 0.848 257 Q CB 1.187 29.965 28.738 0.067 0.000 1.185 257 Q HN 0.362 nan 8.270 nan 0.000 0.482 258 P HA -0.216 nan 4.420 nan 0.000 0.221 258 P C 1.304 178.649 177.300 0.076 0.000 1.145 258 P CA 1.339 64.523 63.100 0.140 0.000 0.795 258 P CB 0.235 31.959 31.700 0.040 0.000 0.775 259 S N 0.208 115.903 115.700 -0.008 0.000 2.419 259 S HA -0.106 4.367 4.470 0.006 0.000 0.233 259 S C 1.937 176.447 174.600 -0.149 0.000 1.016 259 S CA 0.532 58.699 58.200 -0.054 0.000 0.974 259 S CB -0.935 62.232 63.200 -0.055 0.000 0.786 259 S HN 0.164 nan 8.310 nan 0.000 0.492 260 R N -0.317 119.986 120.500 -0.329 0.000 2.285 260 R HA 0.095 4.438 4.340 0.006 0.000 0.213 260 R C -0.390 175.421 176.300 -0.815 0.000 1.068 260 R CA 0.584 56.252 56.100 -0.720 0.000 1.004 260 R CB -0.043 29.562 30.300 -1.158 0.000 0.873 260 R HN 0.530 nan 8.270 nan 0.000 0.467 261 W N -0.214 121.099 121.300 0.021 0.000 2.882 261 W HA 0.287 4.950 4.660 0.005 0.000 0.345 261 W C 0.170 176.734 176.519 0.076 0.000 1.125 261 W CA -1.095 56.297 57.345 0.078 0.000 1.167 261 W CB 0.915 30.343 29.460 -0.054 0.000 1.431 261 W HN -0.221 nan 8.180 nan 0.000 0.543 262 S N -0.139 115.813 115.700 0.420 0.000 2.614 262 S HA 0.140 4.613 4.470 0.006 0.000 0.265 262 S C 1.229 175.954 174.600 0.209 0.000 1.303 262 S CA 0.055 58.418 58.200 0.271 0.000 1.000 262 S CB 1.325 64.705 63.200 0.300 0.000 0.935 262 S HN 0.624 nan 8.310 nan 0.000 0.551 263 S N 1.946 117.734 115.700 0.147 0.000 2.399 263 S HA -0.165 4.308 4.470 0.006 0.000 0.231 263 S C 1.438 176.115 174.600 0.129 0.000 1.022 263 S CA 1.133 59.395 58.200 0.104 0.000 0.983 263 S CB -0.836 62.414 63.200 0.084 0.000 0.803 263 S HN 0.761 nan 8.310 nan 0.000 0.480 264 N N 0.876 119.698 118.700 0.204 0.000 2.216 264 N HA 0.077 4.821 4.740 0.006 0.000 0.183 264 N C 1.306 176.891 175.510 0.125 0.000 1.017 264 N CA 0.786 54.017 53.050 0.302 0.000 0.861 264 N CB -0.675 38.057 38.487 0.408 0.000 0.986 264 N HN 0.394 nan 8.380 nan 0.000 0.428 265 F N 2.479 122.273 119.950 -0.260 0.000 2.051 265 F HA -0.085 4.445 4.527 0.005 0.000 0.296 265 F C 1.913 177.407 175.800 -0.510 0.000 1.122 265 F CA 1.413 58.890 58.000 -0.872 0.000 1.201 265 F CB -0.521 38.251 39.000 -0.379 0.000 0.978 265 F HN -0.057 nan 8.300 nan 0.000 0.472 266 K N -0.315 119.998 120.400 -0.146 0.000 2.103 266 K HA -0.228 4.095 4.320 0.006 0.000 0.207 266 K C 1.831 178.327 176.600 -0.174 0.000 1.048 266 K CA 1.846 57.996 56.287 -0.228 0.000 0.930 266 K CB -0.400 32.018 32.500 -0.138 0.000 0.716 266 K HN 0.294 nan 8.250 nan 0.000 0.444 267 D N 0.008 120.358 120.400 -0.084 0.000 2.149 267 D HA -0.131 4.513 4.640 0.006 0.000 0.201 267 D C 1.651 177.804 176.300 -0.244 0.000 0.972 267 D CA 0.556 54.510 54.000 -0.076 0.000 0.835 267 D CB 0.008 40.869 40.800 0.101 0.000 0.966 267 D HN 0.111 nan 8.370 nan 0.000 0.476 268 F N 0.753 120.393 119.950 -0.516 0.000 2.095 268 F HA -0.131 4.400 4.527 0.006 0.000 0.298 268 F C 1.916 177.407 175.800 -0.516 0.000 1.104 268 F CA 1.291 58.815 58.000 -0.793 0.000 1.232 268 F CB -0.178 38.339 39.000 -0.804 0.000 0.987 268 F HN -0.017 nan 8.300 nan 0.000 0.475 269 L N -0.044 121.064 121.223 -0.192 0.000 2.043 269 L HA -0.304 4.039 4.340 0.006 0.000 0.212 269 L C 2.531 179.188 176.870 -0.354 0.000 1.075 269 L CA 1.711 56.401 54.840 -0.249 0.000 0.752 269 L CB -0.769 41.115 42.059 -0.291 0.000 0.891 269 L HN -0.065 nan 8.230 nan 0.000 0.432 270 K N -0.812 119.382 120.400 -0.344 0.000 2.211 270 K HA -0.076 4.247 4.320 0.006 0.000 0.203 270 K C 1.946 178.319 176.600 -0.378 0.000 1.050 270 K CA 0.719 56.822 56.287 -0.306 0.000 0.945 270 K CB -0.227 32.133 32.500 -0.233 0.000 0.732 270 K HN 0.285 nan 8.250 nan 0.000 0.451 271 K N -0.065 119.974 120.400 -0.603 0.000 2.228 271 K HA 0.101 4.425 4.320 0.006 0.000 0.202 271 K C 2.181 178.488 176.600 -0.488 0.000 1.051 271 K CA 0.915 56.720 56.287 -0.804 0.000 0.960 271 K CB -0.755 30.791 32.500 -1.590 0.000 0.743 271 K HN 0.282 nan 8.250 nan 0.000 0.458 272 C N 0.357 119.380 119.300 -0.461 0.000 2.538 272 C HA 0.163 4.627 4.460 0.006 0.000 0.281 272 C C 1.474 176.346 174.990 -0.197 0.000 1.320 272 C CA -0.204 58.644 59.018 -0.283 0.000 1.714 272 C CB -0.323 27.230 27.740 -0.312 0.000 2.095 272 C HN 0.241 nan 8.230 nan 0.000 0.497 273 L N 2.285 123.303 121.223 -0.341 0.000 2.512 273 L HA 0.315 4.658 4.340 0.006 0.000 0.247 273 L C -0.356 176.467 176.870 -0.079 0.000 1.204 273 L CA 0.285 54.817 54.840 -0.513 0.000 1.153 273 L CB -0.509 41.129 42.059 -0.702 0.000 1.415 273 L HN 0.310 nan 8.230 nan 0.000 0.406 274 E N 1.119 121.449 120.200 0.216 0.000 2.244 274 E HA 0.223 4.576 4.350 0.006 0.000 0.260 274 E C 0.208 176.975 176.600 0.279 0.000 0.884 274 E CA -0.527 55.987 56.400 0.191 0.000 0.777 274 E CB 1.256 30.998 29.700 0.070 0.000 1.197 274 E HN 0.113 nan 8.360 nan 0.000 0.416 275 K N 2.499 123.026 120.400 0.212 0.000 2.148 275 K HA -0.035 4.288 4.320 0.006 0.000 0.204 275 K C 0.510 177.120 176.600 0.015 0.000 1.050 275 K CA 0.404 56.725 56.287 0.057 0.000 0.942 275 K CB -0.033 32.480 32.500 0.021 0.000 0.724 275 K HN 0.350 nan 8.250 nan 0.000 0.446 276 N N 1.607 120.335 118.700 0.048 0.000 2.406 276 N HA -0.035 4.709 4.740 0.006 0.000 0.265 276 N C 0.816 176.352 175.510 0.043 0.000 1.203 276 N CA 0.112 53.189 53.050 0.045 0.000 0.945 276 N CB 0.857 39.377 38.487 0.055 0.000 1.165 276 N HN -0.231 nan 8.380 nan 0.000 0.485 277 V N 3.029 122.947 119.914 0.007 0.000 2.407 277 V HA -0.219 3.904 4.120 0.006 0.000 0.248 277 V C 1.476 177.579 176.094 0.015 0.000 1.055 277 V CA 1.633 63.894 62.300 -0.064 0.000 1.049 277 V CB -0.399 31.236 31.823 -0.314 0.000 0.662 277 V HN 0.590 nan 8.190 nan 0.000 0.455 278 D N 0.716 121.163 120.400 0.078 0.000 2.149 278 D HA -0.135 4.508 4.640 0.006 0.000 0.198 278 D C 2.102 178.456 176.300 0.090 0.000 0.990 278 D CA 1.743 55.800 54.000 0.093 0.000 0.839 278 D CB -0.209 40.648 40.800 0.096 0.000 0.948 278 D HN 0.500 nan 8.370 nan 0.000 0.460 279 A N 0.183 123.062 122.820 0.098 0.000 2.132 279 A HA -0.016 4.308 4.320 0.006 0.000 0.213 279 A C 1.414 179.116 177.584 0.197 0.000 1.154 279 A CA -0.069 52.047 52.037 0.132 0.000 0.753 279 A CB -0.100 18.965 19.000 0.108 0.000 0.826 279 A HN 0.025 nan 8.150 nan 0.000 0.469 280 R N -0.360 120.233 120.500 0.155 0.000 2.590 280 R HA 0.105 4.449 4.340 0.006 0.000 0.274 280 R C -1.012 175.458 176.300 0.284 0.000 1.061 280 R CA -0.469 55.735 56.100 0.174 0.000 1.081 280 R CB 0.203 30.574 30.300 0.118 0.000 0.984 280 R HN 0.402 nan 8.270 nan 0.000 0.448 281 W N 2.490 123.767 121.300 -0.037 0.000 2.202 281 W HA 0.074 4.737 4.660 0.004 0.000 0.332 281 W C 0.641 177.156 176.519 -0.007 0.000 1.263 281 W CA -0.429 56.896 57.345 -0.034 0.000 1.223 281 W CB 0.653 30.063 29.460 -0.083 0.000 1.128 281 W HN 0.574 nan 8.180 nan 0.000 0.573 282 T N -2.023 112.634 114.554 0.172 0.000 2.849 282 T HA 0.162 4.516 4.350 0.006 0.000 0.284 282 T C 1.371 176.177 174.700 0.177 0.000 1.004 282 T CA 0.205 62.389 62.100 0.141 0.000 1.021 282 T CB 0.988 69.894 68.868 0.063 0.000 1.013 282 T HN 0.531 nan 8.240 nan 0.000 0.527 283 T N -1.082 113.590 114.554 0.197 0.000 2.759 283 T HA -0.178 4.176 4.350 0.006 0.000 0.269 283 T C 2.196 176.982 174.700 0.144 0.000 1.042 283 T CA 1.536 63.743 62.100 0.179 0.000 1.140 283 T CB -0.953 68.002 68.868 0.145 0.000 0.864 283 T HN 0.611 nan 8.240 nan 0.000 0.455 284 S N 1.419 117.179 115.700 0.099 0.000 2.359 284 S HA -0.251 4.223 4.470 0.006 0.000 0.223 284 S C 2.341 176.968 174.600 0.045 0.000 1.039 284 S CA 1.834 60.068 58.200 0.057 0.000 1.042 284 S CB -0.570 62.639 63.200 0.015 0.000 0.915 284 S HN 0.718 nan 8.310 nan 0.000 0.439 285 Q N 0.162 119.956 119.800 -0.009 0.000 2.084 285 Q HA -0.039 4.305 4.340 0.006 0.000 0.202 285 Q C 2.335 178.447 176.000 0.185 0.000 0.978 285 Q CA 1.627 57.348 55.803 -0.136 0.000 0.844 285 Q CB -0.336 28.083 28.738 -0.531 0.000 0.898 285 Q HN 0.521 nan 8.270 nan 0.000 0.426 286 L N 0.350 121.809 121.223 0.393 0.000 2.191 286 L HA -0.193 4.150 4.340 0.006 0.000 0.212 286 L C 2.132 179.297 176.870 0.490 0.000 1.103 286 L CA 0.698 55.845 54.840 0.511 0.000 0.769 286 L CB -0.303 41.938 42.059 0.303 0.000 0.908 286 L HN 0.258 nan 8.230 nan 0.000 0.438 287 L N -0.738 120.675 121.223 0.316 0.000 2.265 287 L HA -0.205 4.139 4.340 0.006 0.000 0.215 287 L C 2.202 179.211 176.870 0.232 0.000 1.117 287 L CA 1.033 56.019 54.840 0.244 0.000 0.782 287 L CB -0.241 41.912 42.059 0.156 0.000 0.914 287 L HN 0.374 nan 8.230 nan 0.000 0.441 288 Q N -1.915 118.034 119.800 0.249 0.000 2.360 288 Q HA 0.013 4.356 4.340 0.006 0.000 0.202 288 Q C 0.458 176.630 176.000 0.288 0.000 0.915 288 Q CA -0.105 55.821 55.803 0.204 0.000 0.943 288 Q CB 0.225 29.035 28.738 0.120 0.000 1.064 288 Q HN 0.379 nan 8.270 nan 0.000 0.511 289 H N 1.936 121.222 119.070 0.360 0.000 2.683 289 H HA 0.035 4.594 4.556 0.006 0.000 0.339 289 H C -1.654 173.854 175.328 0.301 0.000 1.081 289 H CA -1.690 54.599 56.048 0.402 0.000 1.432 289 H CB 1.446 31.540 29.762 0.553 0.000 1.462 289 H HN -0.034 nan 8.280 nan 0.000 0.557 290 P HA -0.179 nan 4.420 nan 0.000 0.220 290 P C 1.508 178.974 177.300 0.278 0.000 1.148 290 P CA 0.749 63.932 63.100 0.139 0.000 0.803 290 P CB -0.159 31.559 31.700 0.031 0.000 0.782 291 F N 1.882 122.064 119.950 0.386 0.000 2.250 291 F HA -0.137 4.393 4.527 0.005 0.000 0.301 291 F C 1.680 177.437 175.800 -0.072 0.000 1.077 291 F CA 1.298 59.372 58.000 0.122 0.000 1.348 291 F CB -0.307 38.712 39.000 0.031 0.000 1.040 291 F HN -0.186 nan 8.300 nan 0.000 0.509 292 V N -2.011 117.897 119.914 -0.010 0.000 3.376 292 V HA 0.207 4.330 4.120 0.006 0.000 0.313 292 V C 0.707 176.774 176.094 -0.045 0.000 1.393 292 V CA 0.483 62.702 62.300 -0.135 0.000 1.125 292 V CB -1.349 30.457 31.823 -0.030 0.000 1.037 292 V HN 0.312 nan 8.190 nan 0.000 0.440 293 T N 1.338 115.891 114.554 -0.001 0.000 4.104 293 T HA 0.549 4.902 4.350 0.006 0.000 0.285 293 T C -0.059 174.615 174.700 -0.044 0.000 1.346 293 T CA 0.228 62.329 62.100 0.002 0.000 1.158 293 T CB -0.489 68.399 68.868 0.033 0.000 1.290 293 T HN 0.991 nan 8.240 nan 0.000 0.975 294 V N -0.455 119.416 119.914 -0.071 0.000 2.962 294 V HA 0.819 4.943 4.120 0.006 0.000 0.313 294 V C -0.654 175.405 176.094 -0.057 0.000 1.099 294 V CA -1.009 61.241 62.300 -0.082 0.000 0.971 294 V CB 2.509 34.248 31.823 -0.140 0.000 1.028 294 V HN 0.555 nan 8.190 nan 0.000 0.430 295 D N 0.249 120.621 120.400 -0.048 0.000 2.712 295 D HA 0.277 4.920 4.640 0.006 0.000 0.300 295 D C -0.128 176.151 176.300 -0.035 0.000 1.521 295 D CA 0.296 54.275 54.000 -0.035 0.000 0.790 295 D CB 0.538 41.324 40.800 -0.022 0.000 1.155 295 D HN 0.735 nan 8.370 nan 0.000 0.456 296 S N 0.441 116.114 115.700 -0.045 0.000 2.547 296 S HA 0.411 4.884 4.470 0.006 0.000 0.281 296 S C -0.136 174.434 174.600 -0.050 0.000 1.118 296 S CA -0.622 57.553 58.200 -0.042 0.000 0.947 296 S CB 1.070 64.246 63.200 -0.040 0.000 1.053 296 S HN 0.128 nan 8.310 nan 0.000 0.482 297 N N 3.790 122.463 118.700 -0.044 0.000 2.268 297 N HA 0.086 4.829 4.740 0.006 0.000 0.204 297 N C 1.014 176.489 175.510 -0.058 0.000 1.124 297 N CA -0.208 52.813 53.050 -0.047 0.000 0.838 297 N CB 0.027 38.494 38.487 -0.034 0.000 0.994 297 N HN 0.686 nan 8.380 nan 0.000 0.489 298 K N 1.147 121.515 120.400 -0.054 0.000 2.074 298 K HA -0.076 4.247 4.320 0.006 0.000 0.209 298 K C -0.891 175.670 176.600 -0.065 0.000 1.048 298 K CA 1.470 57.724 56.287 -0.055 0.000 0.926 298 K CB -0.634 31.840 32.500 -0.044 0.000 0.713 298 K HN 0.161 nan 8.250 nan 0.000 0.444 299 P HA -0.173 nan 4.420 nan 0.000 0.216 299 P C 1.156 178.398 177.300 -0.097 0.000 1.150 299 P CA 1.071 64.129 63.100 -0.069 0.000 0.837 299 P CB 0.002 31.664 31.700 -0.063 0.000 0.786 300 I N -0.772 119.730 120.570 -0.113 0.000 2.353 300 I HA -0.104 4.069 4.170 0.006 0.000 0.248 300 I C 2.299 178.276 176.117 -0.233 0.000 1.119 300 I CA 1.223 62.404 61.300 -0.199 0.000 1.417 300 I CB -1.157 36.749 38.000 -0.156 0.000 1.078 300 I HN -0.005 nan 8.210 nan 0.000 0.421 301 R N 0.713 121.124 120.500 -0.149 0.000 2.105 301 R HA -0.175 4.168 4.340 0.006 0.000 0.239 301 R C 2.065 178.292 176.300 -0.122 0.000 1.135 301 R CA 1.237 57.260 56.100 -0.128 0.000 0.967 301 R CB -0.165 30.086 30.300 -0.082 0.000 0.861 301 R HN 0.498 nan 8.270 nan 0.000 0.442 302 E N 0.495 120.631 120.200 -0.108 0.000 2.072 302 E HA -0.177 4.176 4.350 0.006 0.000 0.191 302 E C 1.950 178.487 176.600 -0.106 0.000 0.985 302 E CA 0.757 57.104 56.400 -0.088 0.000 0.801 302 E CB -0.055 29.605 29.700 -0.067 0.000 0.750 302 E HN 0.101 nan 8.360 nan 0.000 0.452 303 L N 1.206 122.342 121.223 -0.145 0.000 1.994 303 L HA -0.166 4.178 4.340 0.006 0.000 0.208 303 L C 2.651 179.404 176.870 -0.196 0.000 1.071 303 L CA 1.457 56.198 54.840 -0.164 0.000 0.745 303 L CB -0.436 41.495 42.059 -0.214 0.000 0.892 303 L HN 0.186 nan 8.230 nan 0.000 0.431 304 I N -3.080 117.321 120.570 -0.281 0.000 2.676 304 I HA 0.111 4.284 4.170 0.006 0.000 0.259 304 I C 2.458 178.495 176.117 -0.134 0.000 1.194 304 I CA 0.878 62.026 61.300 -0.253 0.000 1.473 304 I CB -2.245 35.553 38.000 -0.337 0.000 1.096 304 I HN 0.394 nan 8.210 nan 0.000 0.443 305 A N 0.482 123.234 122.820 -0.112 0.000 1.929 305 A HA -0.142 4.181 4.320 0.006 0.000 0.216 305 A C 2.376 179.929 177.584 -0.052 0.000 1.176 305 A CA 1.593 53.589 52.037 -0.069 0.000 0.628 305 A CB -0.744 18.220 19.000 -0.061 0.000 0.816 305 A HN 0.698 nan 8.150 nan 0.000 0.444 306 E N -0.224 119.941 120.200 -0.058 0.000 2.107 306 E HA -0.049 4.305 4.350 0.006 0.000 0.191 306 E C 1.899 178.480 176.600 -0.032 0.000 0.982 306 E CA 0.743 57.119 56.400 -0.040 0.000 0.809 306 E CB -0.162 29.515 29.700 -0.039 0.000 0.756 306 E HN 0.544 nan 8.360 nan 0.000 0.459 307 A N 0.224 123.019 122.820 -0.042 0.000 2.209 307 A HA 0.078 4.401 4.320 0.006 0.000 0.212 307 A C 1.139 178.715 177.584 -0.014 0.000 1.158 307 A CA 1.213 53.236 52.037 -0.024 0.000 0.742 307 A CB -0.398 18.587 19.000 -0.026 0.000 0.790 307 A HN 0.197 nan 8.150 nan 0.000 0.472 308 K N 0.000 120.388 120.400 -0.020 0.000 2.780 308 K HA 0.000 4.323 4.320 0.006 0.000 0.191 308 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 308 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543