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 1q45_1_A DATA FIRST_RESID 8 DATA SEQUENCE SNETLFSSYK MGRFDLSHRV VLAPMTRCRA LNGVPNAALA EYYAQRTTPG DATA SEQUENCE GFLISEGTMV SPGSAGFPHV PGIYSDEQVE AWKQVVEAVH AKGGFIFCQL DATA SEQUENCE WHVGRASHAV YQPNGGSPIS STNKPISENR WRVLLPDGSH VKYPKPRALE DATA SEQUENCE ASEIPRVVED YCLSALNAIR AGFDGIEIHG AHGYLIDQFL KDGINDRTDQ DATA SEQUENCE YGGSIANRCR FLKQVVEGVV SAIGASKVGV RVSPAIDHLD ATDSDPLSLG DATA SEQUENCE LAVVGMLNKL QGVNGSKLAY LHVTQPRXXX XXXXXXXXXX XXEEEAKLMK DATA SEQUENCE SLRMAYNGTF MSSGGFNKEL GMQAVQQGDA DLVSYGRLFI ANPDLVSRFK DATA SEQUENCE IDGELNKYNR KTFYTQDPVV GYTDYPFLAP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.610 174.600 0.016 0.000 1.055 8 S CA 0.000 58.207 58.200 0.012 0.000 1.107 8 S CB 0.000 63.208 63.200 0.013 0.000 0.593 9 N N 0.881 119.593 118.700 0.021 0.000 2.273 9 N HA 0.218 4.958 4.740 -0.001 0.000 0.231 9 N C -0.801 174.730 175.510 0.036 0.000 1.134 9 N CA -0.037 53.030 53.050 0.028 0.000 0.856 9 N CB 0.423 38.928 38.487 0.029 0.000 1.068 9 N HN 0.546 nan 8.380 nan 0.000 0.510 10 E N 1.037 121.256 120.200 0.030 0.000 2.331 10 E HA 0.191 4.540 4.350 -0.001 0.000 0.272 10 E C 0.481 177.089 176.600 0.013 0.000 1.036 10 E CA 0.181 56.600 56.400 0.031 0.000 0.864 10 E CB 1.343 31.061 29.700 0.030 0.000 1.035 10 E HN 0.200 nan 8.360 nan 0.000 0.408 11 T N -1.634 112.922 114.554 0.003 0.000 2.716 11 T HA 0.294 4.643 4.350 -0.001 0.000 0.286 11 T C 1.023 175.613 174.700 -0.185 0.000 1.052 11 T CA -0.831 61.231 62.100 -0.062 0.000 1.024 11 T CB 0.191 69.065 68.868 0.010 0.000 1.349 11 T HN 0.353 nan 8.240 nan 0.000 0.525 12 L N -0.477 120.486 121.223 -0.433 0.000 2.349 12 L HA 0.076 4.415 4.340 -0.001 0.000 0.220 12 L C 1.171 177.596 176.870 -0.742 0.000 1.130 12 L CA 1.324 55.770 54.840 -0.658 0.000 0.791 12 L CB -0.575 40.910 42.059 -0.957 0.000 0.918 12 L HN 0.554 nan 8.230 nan 0.000 0.444 13 F N -1.638 118.361 119.950 0.081 0.000 2.653 13 F HA 0.177 4.704 4.527 -0.001 0.000 0.304 13 F C 1.228 177.099 175.800 0.118 0.000 1.092 13 F CA -0.554 57.513 58.000 0.112 0.000 1.279 13 F CB -0.416 38.625 39.000 0.069 0.000 1.044 13 F HN -0.200 nan 8.300 nan 0.000 0.564 14 S N 0.702 116.492 115.700 0.151 0.000 2.565 14 S HA 0.290 4.759 4.470 -0.001 0.000 0.276 14 S C 0.604 175.297 174.600 0.155 0.000 1.326 14 S CA -0.724 57.559 58.200 0.139 0.000 1.045 14 S CB 0.798 64.055 63.200 0.095 0.000 0.918 14 S HN 0.360 nan 8.310 nan 0.000 0.505 15 S N 2.048 117.837 115.700 0.149 0.000 2.596 15 S HA 0.456 4.926 4.470 -0.001 0.000 0.260 15 S C -0.759 173.952 174.600 0.184 0.000 1.336 15 S CA -0.349 57.939 58.200 0.146 0.000 0.993 15 S CB 0.159 63.422 63.200 0.106 0.000 0.923 15 S HN 0.732 nan 8.310 nan 0.000 0.567 16 Y N -0.556 119.742 120.300 -0.003 0.000 2.521 16 Y HA 0.458 5.007 4.550 -0.001 0.000 0.332 16 Y C -1.171 174.702 175.900 -0.045 0.000 1.121 16 Y CA -0.813 57.267 58.100 -0.033 0.000 1.037 16 Y CB 1.561 39.983 38.460 -0.064 0.000 1.330 16 Y HN 0.803 nan 8.280 nan 0.000 0.452 17 K N 5.809 125.777 120.400 -0.720 0.000 2.292 17 K HA 0.381 4.700 4.320 -0.001 0.000 0.270 17 K C -0.641 175.605 176.600 -0.590 0.000 1.062 17 K CA -0.436 55.556 56.287 -0.491 0.000 0.916 17 K CB 0.860 33.144 32.500 -0.361 0.000 1.166 17 K HN 0.711 nan 8.250 nan 0.000 0.458 18 M N 4.220 123.714 119.600 -0.178 0.000 3.028 18 M HA 0.120 4.599 4.480 -0.001 0.000 0.296 18 M C 0.456 176.726 176.300 -0.050 0.000 1.314 18 M CA 0.297 55.609 55.300 0.022 0.000 1.383 18 M CB -0.201 32.439 32.600 0.067 0.000 1.128 18 M HN 0.961 nan 8.290 nan 0.000 0.544 19 G N 3.487 112.210 108.800 -0.128 0.000 2.602 19 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.310 19 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.310 19 G C 0.418 175.143 174.900 -0.293 0.000 1.183 19 G CA 0.768 45.755 45.100 -0.189 0.000 0.979 19 G HN 0.762 nan 8.290 nan 0.000 0.545 20 R N 0.289 120.493 120.500 -0.494 0.000 2.189 20 R HA 0.283 4.622 4.340 -0.001 0.000 0.218 20 R C 0.990 177.003 176.300 -0.478 0.000 1.074 20 R CA 1.033 56.834 56.100 -0.497 0.000 0.991 20 R CB -0.266 29.690 30.300 -0.572 0.000 0.883 20 R HN 0.308 nan 8.270 nan 0.000 0.457 21 F N 2.133 121.957 119.950 -0.209 0.000 2.424 21 F HA 0.181 4.708 4.527 -0.001 0.000 0.356 21 F C 0.223 175.807 175.800 -0.359 0.000 1.110 21 F CA -0.909 56.783 58.000 -0.512 0.000 1.161 21 F CB 0.603 39.056 39.000 -0.912 0.000 1.115 21 F HN -0.156 nan 8.300 nan 0.000 0.507 22 D N 5.554 125.946 120.400 -0.013 0.000 2.380 22 D HA 0.270 4.910 4.640 -0.001 0.000 0.230 22 D C -0.008 176.408 176.300 0.193 0.000 1.154 22 D CA -0.010 54.036 54.000 0.077 0.000 0.859 22 D CB 1.220 42.096 40.800 0.127 0.000 1.045 22 D HN 0.369 nan 8.370 nan 0.000 0.495 23 L N 1.033 122.327 121.223 0.119 0.000 2.375 23 L HA 0.202 4.541 4.340 -0.001 0.000 0.271 23 L C 1.510 178.446 176.870 0.110 0.000 1.107 23 L CA -0.424 54.505 54.840 0.148 0.000 0.806 23 L CB 1.286 43.389 42.059 0.073 0.000 1.146 23 L HN 0.228 nan 8.230 nan 0.000 0.447 24 S N -0.866 114.856 115.700 0.037 0.000 2.503 24 S HA 0.062 4.531 4.470 -0.001 0.000 0.217 24 S C -0.271 174.426 174.600 0.162 0.000 0.999 24 S CA 0.082 58.337 58.200 0.090 0.000 0.914 24 S CB -0.077 63.195 63.200 0.120 0.000 0.782 24 S HN 0.856 nan 8.310 nan 0.000 0.520 25 H N -2.192 116.982 119.070 0.173 0.000 2.932 25 H HA 0.574 5.130 4.556 -0.001 0.000 0.307 25 H C -0.316 175.048 175.328 0.060 0.000 1.391 25 H CA -1.000 55.126 56.048 0.131 0.000 1.130 25 H CB 0.437 30.321 29.762 0.203 0.000 1.836 25 H HN -0.313 nan 8.280 nan 0.000 0.522 26 R N 0.442 121.071 120.500 0.216 0.000 2.397 26 R HA 0.283 4.622 4.340 -0.001 0.000 0.241 26 R C -0.331 176.027 176.300 0.097 0.000 0.914 26 R CA -0.085 56.026 56.100 0.018 0.000 1.071 26 R CB 0.317 30.547 30.300 -0.117 0.000 1.116 26 R HN 0.376 nan 8.270 nan 0.000 0.524 27 V N 2.105 122.223 119.914 0.340 0.000 2.432 27 V HA 0.230 4.349 4.120 -0.001 0.000 0.271 27 V C 0.266 176.619 176.094 0.432 0.000 1.046 27 V CA -0.508 61.992 62.300 0.334 0.000 0.945 27 V CB 1.741 33.646 31.823 0.137 0.000 0.992 27 V HN -0.210 nan 8.190 nan 0.000 0.471 28 V N 6.026 126.163 119.914 0.372 0.000 2.555 28 V HA 0.400 4.519 4.120 -0.001 0.000 0.302 28 V C -0.215 176.081 176.094 0.336 0.000 1.038 28 V CA -0.799 61.666 62.300 0.275 0.000 0.887 28 V CB 1.908 33.760 31.823 0.047 0.000 0.991 28 V HN 0.729 nan 8.190 nan 0.000 0.434 29 L N 5.175 126.435 121.223 0.062 0.000 2.385 29 L HA 0.647 4.987 4.340 -0.001 0.000 0.281 29 L C 0.728 177.560 176.870 -0.064 0.000 1.106 29 L CA 0.393 55.071 54.840 -0.270 0.000 0.856 29 L CB 0.232 41.808 42.059 -0.805 0.000 1.186 29 L HN 0.816 nan 8.230 nan 0.000 0.453 30 A N 7.814 130.662 122.820 0.047 0.000 2.483 30 A HA 0.429 4.748 4.320 -0.001 0.000 0.238 30 A C -2.254 175.313 177.584 -0.029 0.000 1.070 30 A CA -0.909 51.156 52.037 0.046 0.000 0.770 30 A CB -0.737 18.295 19.000 0.052 0.000 1.008 30 A HN 0.693 nan 8.150 nan 0.000 0.497 31 P HA 0.239 nan 4.420 nan 0.000 0.271 31 P C -0.900 176.298 177.300 -0.169 0.000 1.226 31 P CA 0.586 63.611 63.100 -0.126 0.000 0.765 31 P CB 0.487 32.029 31.700 -0.262 0.000 0.835 32 M N 1.992 121.531 119.600 -0.101 0.000 2.183 32 M HA 0.178 4.657 4.480 -0.001 0.000 0.277 32 M C -0.181 176.045 176.300 -0.125 0.000 0.995 32 M CA -0.325 54.886 55.300 -0.148 0.000 0.969 32 M CB 2.279 34.793 32.600 -0.143 0.000 1.659 32 M HN 0.095 nan 8.290 nan 0.000 0.462 33 T N 3.696 118.134 114.554 -0.195 0.000 2.867 33 T HA 0.187 4.537 4.350 -0.001 0.000 0.297 33 T C 0.988 175.609 174.700 -0.132 0.000 0.989 33 T CA 0.085 62.113 62.100 -0.119 0.000 1.159 33 T CB 0.458 69.188 68.868 -0.230 0.000 0.928 33 T HN 0.539 nan 8.240 nan 0.000 0.538 34 R N 0.943 121.389 120.500 -0.089 0.000 2.513 34 R HA 0.219 4.558 4.340 -0.001 0.000 0.245 34 R C 0.725 176.969 176.300 -0.093 0.000 0.908 34 R CA -0.090 55.908 56.100 -0.170 0.000 1.023 34 R CB -0.772 29.366 30.300 -0.271 0.000 1.338 34 R HN 0.809 nan 8.270 nan 0.000 0.575 35 C N 1.723 121.022 119.300 -0.001 0.000 4.529 35 C HA -0.094 4.366 4.460 -0.001 0.000 0.296 35 C C 1.064 176.038 174.990 -0.028 0.000 1.353 35 C CA 0.487 59.561 59.018 0.094 0.000 2.011 35 C CB -1.869 26.014 27.740 0.237 0.000 1.235 35 C HN 0.372 nan 8.230 nan 0.000 0.784 36 R N 0.331 120.691 120.500 -0.233 0.000 2.362 36 R HA 0.444 4.784 4.340 -0.001 0.000 0.227 36 R C 1.030 177.211 176.300 -0.198 0.000 0.905 36 R CA 0.915 56.805 56.100 -0.349 0.000 1.067 36 R CB 0.279 30.073 30.300 -0.844 0.000 1.078 36 R HN 0.647 nan 8.270 nan 0.000 0.516 37 A N 1.459 124.222 122.820 -0.095 0.000 3.094 37 A HA 0.285 4.605 4.320 -0.001 0.000 0.288 37 A C -0.241 177.304 177.584 -0.065 0.000 1.519 37 A CA -0.490 51.487 52.037 -0.100 0.000 1.227 37 A CB -0.554 18.389 19.000 -0.097 0.000 1.175 37 A HN 0.177 nan 8.150 nan 0.000 0.568 38 L N 1.352 122.476 121.223 -0.166 0.000 2.601 38 L HA -0.056 4.284 4.340 -0.001 0.000 0.277 38 L C 0.602 177.385 176.870 -0.144 0.000 1.219 38 L CA 0.515 55.151 54.840 -0.339 0.000 0.915 38 L CB -0.438 41.400 42.059 -0.368 0.000 1.160 38 L HN 0.905 nan 8.230 nan 0.000 0.494 39 N N 1.948 120.663 118.700 0.026 0.000 2.776 39 N HA -0.197 4.542 4.740 -0.001 0.000 0.250 39 N C 0.892 176.446 175.510 0.073 0.000 1.112 39 N CA 0.209 53.318 53.050 0.099 0.000 0.733 39 N CB -0.991 37.503 38.487 0.011 0.000 1.097 39 N HN 1.120 nan 8.380 nan 0.000 0.558 40 G N -1.523 107.331 108.800 0.089 0.000 2.148 40 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.254 40 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.254 40 G C -0.020 174.839 174.900 -0.069 0.000 0.981 40 G CA 0.432 45.552 45.100 0.034 0.000 0.670 40 G HN 0.463 nan 8.290 nan 0.000 0.528 41 V N 1.142 120.992 119.914 -0.106 0.000 2.417 41 V HA 0.522 4.641 4.120 -0.001 0.000 0.291 41 V C -1.751 174.181 176.094 -0.269 0.000 1.024 41 V CA -2.014 60.176 62.300 -0.184 0.000 0.861 41 V CB 1.939 33.684 31.823 -0.131 0.000 0.985 41 V HN 0.071 nan 8.190 nan 0.000 0.436 42 P HA 0.246 nan 4.420 nan 0.000 0.270 42 P C -0.893 176.230 177.300 -0.296 0.000 1.223 42 P CA 0.028 62.780 63.100 -0.581 0.000 0.785 42 P CB 0.547 31.542 31.700 -1.176 0.000 0.923 43 N N -0.631 117.956 118.700 -0.187 0.000 3.344 43 N HA 0.481 5.221 4.740 -0.001 0.000 0.296 43 N C 0.086 175.582 175.510 -0.023 0.000 1.571 43 N CA -0.768 52.226 53.050 -0.093 0.000 0.844 43 N CB -0.332 38.105 38.487 -0.084 0.000 1.718 43 N HN 0.137 nan 8.380 nan 0.000 0.589 44 A N -0.862 121.960 122.820 0.002 0.000 2.067 44 A HA 0.362 4.682 4.320 -0.001 0.000 0.217 44 A C 1.926 179.555 177.584 0.075 0.000 1.156 44 A CA 1.517 53.573 52.037 0.033 0.000 0.683 44 A CB -1.292 17.722 19.000 0.022 0.000 0.808 44 A HN 0.805 nan 8.150 nan 0.000 0.455 45 A N -0.120 122.755 122.820 0.093 0.000 1.873 45 A HA 0.022 4.342 4.320 -0.001 0.000 0.215 45 A C 1.948 179.710 177.584 0.297 0.000 1.186 45 A CA 1.535 53.687 52.037 0.191 0.000 0.616 45 A CB -0.558 18.559 19.000 0.195 0.000 0.823 45 A HN 0.382 nan 8.150 nan 0.000 0.442 46 L N -0.141 121.248 121.223 0.278 0.000 2.042 46 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 46 L C 2.997 180.084 176.870 0.362 0.000 1.076 46 L CA 1.884 56.929 54.840 0.342 0.000 0.749 46 L CB -0.821 41.407 42.059 0.283 0.000 0.893 46 L HN 0.407 nan 8.230 nan 0.000 0.432 47 A N -0.803 122.154 122.820 0.229 0.000 1.883 47 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 47 A C 2.355 180.023 177.584 0.141 0.000 1.186 47 A CA 1.974 54.119 52.037 0.180 0.000 0.624 47 A CB -0.677 18.380 19.000 0.094 0.000 0.822 47 A HN 0.494 nan 8.150 nan 0.000 0.444 48 E N -1.676 118.588 120.200 0.106 0.000 2.085 48 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 48 E C 1.858 178.471 176.600 0.022 0.000 0.994 48 E CA 1.616 58.055 56.400 0.065 0.000 0.801 48 E CB -0.347 29.392 29.700 0.065 0.000 0.743 48 E HN 0.742 nan 8.360 nan 0.000 0.453 49 Y N -0.381 119.790 120.300 -0.215 0.000 2.163 49 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 49 Y C 1.626 177.303 175.900 -0.373 0.000 1.136 49 Y CA 1.875 59.677 58.100 -0.496 0.000 1.147 49 Y CB -0.414 37.413 38.460 -1.055 0.000 0.987 49 Y HN 0.109 nan 8.280 nan 0.000 0.509 50 Y N -0.294 119.951 120.300 -0.091 0.000 2.263 50 Y HA -0.082 4.467 4.550 -0.001 0.000 0.292 50 Y C 2.677 178.471 175.900 -0.176 0.000 1.130 50 Y CA 0.968 58.953 58.100 -0.193 0.000 1.179 50 Y CB -0.664 37.787 38.460 -0.015 0.000 0.998 50 Y HN 0.246 nan 8.280 nan 0.000 0.532 51 A N 0.190 123.041 122.820 0.053 0.000 1.908 51 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 51 A C 2.048 179.648 177.584 0.028 0.000 1.181 51 A CA 1.913 53.964 52.037 0.024 0.000 0.627 51 A CB -0.753 18.266 19.000 0.031 0.000 0.818 51 A HN 0.521 nan 8.150 nan 0.000 0.445 52 Q N -0.961 118.853 119.800 0.024 0.000 2.181 52 Q HA -0.150 4.190 4.340 -0.001 0.000 0.205 52 Q C 1.859 177.901 176.000 0.069 0.000 0.980 52 Q CA 1.493 57.394 55.803 0.163 0.000 0.862 52 Q CB -0.117 28.675 28.738 0.089 0.000 0.905 52 Q HN 0.615 nan 8.270 nan 0.000 0.429 53 R N 0.199 120.621 120.500 -0.130 0.000 2.317 53 R HA 0.054 4.394 4.340 -0.001 0.000 0.208 53 R C 0.624 176.906 176.300 -0.031 0.000 0.914 53 R CA 0.170 56.187 56.100 -0.138 0.000 1.060 53 R CB 0.490 30.484 30.300 -0.510 0.000 1.015 53 R HN 0.033 nan 8.270 nan 0.000 0.498 54 T N 0.136 114.694 114.554 0.007 0.000 2.882 54 T HA 0.307 4.656 4.350 -0.001 0.000 0.287 54 T C 0.151 174.909 174.700 0.096 0.000 0.992 54 T CA -0.459 61.660 62.100 0.031 0.000 1.076 54 T CB 1.513 70.365 68.868 -0.026 0.000 0.961 54 T HN 0.150 nan 8.240 nan 0.000 0.490 55 T N 2.134 116.770 114.554 0.136 0.000 2.916 55 T HA 0.650 5.000 4.350 -0.001 0.000 0.292 55 T C -3.126 171.639 174.700 0.108 0.000 1.055 55 T CA -2.278 59.926 62.100 0.173 0.000 1.009 55 T CB 1.269 70.342 68.868 0.342 0.000 1.118 55 T HN 0.385 nan 8.240 nan 0.000 0.497 56 P HA 0.305 nan 4.420 nan 0.000 0.266 56 P C 1.112 178.444 177.300 0.054 0.000 1.215 56 P CA 0.991 64.114 63.100 0.037 0.000 0.763 56 P CB 0.129 31.860 31.700 0.051 0.000 0.806 57 G N 2.508 111.311 108.800 0.006 0.000 2.168 57 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.263 57 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.263 57 G C 0.576 175.515 174.900 0.065 0.000 0.977 57 G CA -0.135 45.050 45.100 0.141 0.000 0.659 57 G HN 0.867 nan 8.290 nan 0.000 0.533 58 G N -0.584 108.212 108.800 -0.006 0.000 2.395 58 G HA2 0.576 4.535 3.960 -0.001 0.000 0.283 58 G HA3 0.576 4.535 3.960 -0.001 0.000 0.283 58 G C -0.502 174.522 174.900 0.206 0.000 1.178 58 G CA -0.608 44.473 45.100 -0.032 0.000 0.837 58 G HN 0.531 nan 8.290 nan 0.000 0.518 59 F N 1.862 121.833 119.950 0.034 0.000 2.404 59 F HA 0.683 5.210 4.527 -0.001 0.000 0.339 59 F C -0.174 175.594 175.800 -0.053 0.000 1.105 59 F CA -0.814 57.182 58.000 -0.007 0.000 1.087 59 F CB 1.122 40.024 39.000 -0.164 0.000 1.143 59 F HN 0.158 nan 8.300 nan 0.000 0.491 60 L N 6.783 127.626 121.223 -0.633 0.000 2.370 60 L HA 0.581 4.920 4.340 -0.001 0.000 0.266 60 L C -1.036 175.489 176.870 -0.575 0.000 1.002 60 L CA -0.981 53.596 54.840 -0.439 0.000 0.818 60 L CB 2.426 44.317 42.059 -0.280 0.000 1.325 60 L HN 0.484 nan 8.230 nan 0.000 0.418 61 I N 0.944 121.349 120.570 -0.274 0.000 2.436 61 I HA 0.271 4.441 4.170 -0.001 0.000 0.289 61 I C 0.393 176.488 176.117 -0.036 0.000 1.010 61 I CA -0.484 60.731 61.300 -0.140 0.000 1.098 61 I CB 2.204 40.201 38.000 -0.005 0.000 1.266 61 I HN 0.676 nan 8.210 nan 0.000 0.434 62 S N 4.944 120.605 115.700 -0.066 0.000 2.579 62 S HA 0.113 4.582 4.470 -0.001 0.000 0.275 62 S C 0.270 174.940 174.600 0.115 0.000 1.345 62 S CA -0.724 57.505 58.200 0.047 0.000 1.031 62 S CB 0.550 63.693 63.200 -0.095 0.000 0.892 62 S HN 0.700 nan 8.310 nan 0.000 0.529 63 E N 1.400 121.773 120.200 0.289 0.000 2.641 63 E HA 0.042 4.392 4.350 -0.001 0.000 0.272 63 E C 0.679 177.318 176.600 0.065 0.000 0.990 63 E CA 0.093 56.570 56.400 0.129 0.000 0.971 63 E CB -0.367 29.472 29.700 0.232 0.000 0.967 63 E HN 0.835 nan 8.360 nan 0.000 0.464 64 G N 1.949 110.670 108.800 -0.131 0.000 2.353 64 G HA2 0.186 4.146 3.960 -0.001 0.000 0.239 64 G HA3 0.186 4.146 3.960 -0.001 0.000 0.239 64 G C -0.630 174.526 174.900 0.428 0.000 1.295 64 G CA -0.106 44.988 45.100 -0.010 0.000 0.884 64 G HN 0.480 nan 8.290 nan 0.000 0.537 65 T N 3.502 118.285 114.554 0.382 0.000 2.848 65 T HA 0.368 4.718 4.350 -0.001 0.000 0.285 65 T C 0.590 175.433 174.700 0.238 0.000 0.995 65 T CA -0.431 61.860 62.100 0.319 0.000 0.970 65 T CB 1.197 70.183 68.868 0.197 0.000 0.976 65 T HN 0.493 nan 8.240 nan 0.000 0.441 66 M N 2.852 122.566 119.600 0.190 0.000 2.261 66 M HA 0.020 4.499 4.480 -0.001 0.000 0.350 66 M C 1.619 178.009 176.300 0.150 0.000 1.343 66 M CA 0.098 55.462 55.300 0.106 0.000 1.003 66 M CB 0.384 33.107 32.600 0.206 0.000 1.848 66 M HN 0.566 nan 8.290 nan 0.000 0.456 67 V N -0.249 119.637 119.914 -0.047 0.000 3.650 67 V HA 0.208 4.328 4.120 -0.001 0.000 0.271 67 V C 0.476 176.510 176.094 -0.100 0.000 1.281 67 V CA 0.769 63.011 62.300 -0.096 0.000 1.120 67 V CB -0.469 31.087 31.823 -0.446 0.000 0.856 67 V HN 0.918 nan 8.190 nan 0.000 0.443 68 S N -1.938 113.583 115.700 -0.299 0.000 2.578 68 S HA 0.580 5.050 4.470 -0.001 0.000 0.272 68 S C -3.497 170.606 174.600 -0.827 0.000 1.145 68 S CA -1.072 56.726 58.200 -0.669 0.000 0.835 68 S CB 1.091 64.106 63.200 -0.309 0.000 1.104 68 S HN 0.051 nan 8.310 nan 0.000 0.458 69 P HA 0.377 nan 4.420 nan 0.000 0.265 69 P C 1.139 178.283 177.300 -0.260 0.000 1.193 69 P CA 1.767 64.603 63.100 -0.440 0.000 0.765 69 P CB 0.190 31.714 31.700 -0.295 0.000 0.823 70 G N 2.295 110.990 108.800 -0.175 0.000 2.175 70 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 70 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 70 G C 0.981 175.722 174.900 -0.266 0.000 0.982 70 G CA 0.453 45.478 45.100 -0.125 0.000 0.641 70 G HN 0.622 nan 8.290 nan 0.000 0.527 71 S N -0.468 114.922 115.700 -0.518 0.000 2.593 71 S HA 0.702 5.171 4.470 -0.001 0.000 0.217 71 S C 1.142 175.318 174.600 -0.707 0.000 0.966 71 S CA 1.186 58.763 58.200 -1.038 0.000 0.914 71 S CB 0.444 62.981 63.200 -1.104 0.000 0.776 71 S HN 1.849 nan 8.310 nan 0.000 0.523 72 A N 0.272 122.807 122.820 -0.476 0.000 2.295 72 A HA 0.762 5.082 4.320 -0.001 0.000 0.318 72 A C 0.723 177.957 177.584 -0.584 0.000 1.134 72 A CA -0.353 51.350 52.037 -0.557 0.000 0.827 72 A CB 0.921 19.674 19.000 -0.412 0.000 1.136 72 A HN 0.641 nan 8.150 nan 0.000 0.493 73 G N -0.243 108.151 108.800 -0.677 0.000 4.530 73 G HA2 0.494 4.454 3.960 -0.001 0.000 0.284 73 G HA3 0.494 4.454 3.960 -0.001 0.000 0.284 73 G C -0.682 173.810 174.900 -0.681 0.000 1.008 73 G CA 0.027 44.783 45.100 -0.572 0.000 0.770 73 G HN 0.349 nan 8.290 nan 0.000 0.424 74 F N 0.377 119.826 119.950 -0.835 0.000 2.626 74 F HA 0.586 5.112 4.527 -0.001 0.000 0.311 74 F C -2.257 173.270 175.800 -0.454 0.000 1.088 74 F CA -2.293 55.473 58.000 -0.390 0.000 0.949 74 F CB 2.957 41.938 39.000 -0.031 0.000 1.322 74 F HN -0.191 nan 8.300 nan 0.000 0.461 75 P HA 0.156 nan 4.420 nan 0.000 0.278 75 P C -0.886 176.386 177.300 -0.046 0.000 1.238 75 P CA 0.171 63.228 63.100 -0.071 0.000 0.794 75 P CB 0.418 32.008 31.700 -0.184 0.000 0.955 76 H N -2.079 117.060 119.070 0.115 0.000 2.713 76 H HA -0.119 4.437 4.556 -0.001 0.000 0.311 76 H C 0.196 175.557 175.328 0.054 0.000 1.175 76 H CA 0.313 56.396 56.048 0.058 0.000 1.143 76 H CB -2.454 27.326 29.762 0.029 0.000 1.434 76 H HN 0.326 nan 8.280 nan 0.000 0.418 77 V N -1.276 118.729 119.914 0.151 0.000 2.617 77 V HA 0.676 4.795 4.120 -0.001 0.000 0.298 77 V C -1.827 174.343 176.094 0.127 0.000 1.048 77 V CA -1.955 60.438 62.300 0.155 0.000 0.964 77 V CB 2.453 34.390 31.823 0.189 0.000 1.004 77 V HN 0.000 nan 8.190 nan 0.000 0.466 78 P HA 0.428 nan 4.420 nan 0.000 0.276 78 P C -0.024 177.389 177.300 0.188 0.000 1.244 78 P CA 0.230 63.385 63.100 0.090 0.000 0.801 78 P CB 1.412 33.149 31.700 0.061 0.000 1.006 79 G N 0.177 109.040 108.800 0.106 0.000 2.489 79 G HA2 0.547 4.507 3.960 -0.001 0.000 0.327 79 G HA3 0.547 4.507 3.960 -0.001 0.000 0.327 79 G C -0.712 174.285 174.900 0.162 0.000 1.189 79 G CA -0.664 44.472 45.100 0.059 0.000 0.962 79 G HN 0.497 nan 8.290 nan 0.000 0.486 80 I N 0.389 121.017 120.570 0.096 0.000 3.621 80 I HA 0.262 4.431 4.170 -0.001 0.000 0.325 80 I C 0.752 176.887 176.117 0.029 0.000 1.554 80 I CA -0.616 60.749 61.300 0.107 0.000 1.053 80 I CB 0.114 38.134 38.000 0.034 0.000 1.302 80 I HN 0.594 nan 8.210 nan 0.000 0.518 81 Y N -0.659 119.680 120.300 0.065 0.000 2.510 81 Y HA 0.480 5.030 4.550 -0.000 0.000 0.273 81 Y C 0.945 176.870 175.900 0.043 0.000 1.119 81 Y CA -0.104 58.013 58.100 0.028 0.000 1.286 81 Y CB -0.862 37.597 38.460 -0.003 0.000 1.061 81 Y HN 0.180 nan 8.280 nan 0.000 0.542 82 S N -0.067 115.514 115.700 -0.198 0.000 2.537 82 S HA 0.275 4.745 4.470 -0.001 0.000 0.301 82 S C 0.156 174.741 174.600 -0.026 0.000 1.092 82 S CA -0.640 57.523 58.200 -0.063 0.000 1.048 82 S CB 1.628 64.741 63.200 -0.144 0.000 1.053 82 S HN 0.169 nan 8.310 nan 0.000 0.501 83 D N 1.628 122.040 120.400 0.020 0.000 2.149 83 D HA -0.214 4.426 4.640 -0.001 0.000 0.194 83 D C 1.640 177.950 176.300 0.016 0.000 1.001 83 D CA 1.975 55.991 54.000 0.027 0.000 0.849 83 D CB -0.239 40.579 40.800 0.031 0.000 0.939 83 D HN 0.932 nan 8.370 nan 0.000 0.449 84 E N 0.572 120.768 120.200 -0.007 0.000 2.110 84 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 84 E C 1.894 178.478 176.600 -0.026 0.000 0.988 84 E CA 0.979 57.370 56.400 -0.017 0.000 0.804 84 E CB 0.050 29.734 29.700 -0.027 0.000 0.745 84 E HN 0.301 nan 8.360 nan 0.000 0.458 85 Q N 0.057 119.831 119.800 -0.044 0.000 2.049 85 Q HA -0.081 4.259 4.340 -0.001 0.000 0.198 85 Q C 2.371 178.471 176.000 0.167 0.000 0.971 85 Q CA 1.415 57.207 55.803 -0.017 0.000 0.833 85 Q CB 0.129 28.829 28.738 -0.065 0.000 0.896 85 Q HN 0.157 nan 8.270 nan 0.000 0.434 86 V N 1.413 121.431 119.914 0.173 0.000 2.278 86 V HA -0.299 3.820 4.120 -0.001 0.000 0.251 86 V C 2.106 178.312 176.094 0.186 0.000 1.062 86 V CA 1.924 64.356 62.300 0.219 0.000 1.038 86 V CB -0.440 31.459 31.823 0.126 0.000 0.646 86 V HN 0.345 nan 8.190 nan 0.000 0.447 87 E N -0.000 120.260 120.200 0.101 0.000 2.072 87 E HA -0.074 4.276 4.350 -0.001 0.000 0.190 87 E C 2.291 178.926 176.600 0.058 0.000 0.982 87 E CA 1.441 57.881 56.400 0.067 0.000 0.803 87 E CB -0.645 29.075 29.700 0.034 0.000 0.755 87 E HN 0.576 nan 8.360 nan 0.000 0.453 88 A N -0.598 122.237 122.820 0.025 0.000 2.067 88 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 88 A C 1.954 179.522 177.584 -0.026 0.000 1.158 88 A CA 0.613 52.627 52.037 -0.038 0.000 0.661 88 A CB -0.895 18.034 19.000 -0.119 0.000 0.801 88 A HN 0.318 nan 8.150 nan 0.000 0.452 89 W N 0.297 121.598 121.300 0.002 0.000 2.518 89 W HA -0.005 4.654 4.660 -0.001 0.000 0.273 89 W C 2.121 178.568 176.519 -0.120 0.000 1.247 89 W CA 0.979 58.317 57.345 -0.012 0.000 1.288 89 W CB 0.188 29.700 29.460 0.087 0.000 1.107 89 W HN 0.239 nan 8.180 nan 0.000 0.586 90 K N 0.458 120.947 120.400 0.148 0.000 2.103 90 K HA -0.291 4.028 4.320 -0.001 0.000 0.207 90 K C 2.099 178.702 176.600 0.004 0.000 1.048 90 K CA 1.927 58.236 56.287 0.036 0.000 0.930 90 K CB -0.441 32.082 32.500 0.038 0.000 0.716 90 K HN 0.377 nan 8.250 nan 0.000 0.444 91 Q N 0.701 120.515 119.800 0.023 0.000 2.119 91 Q HA -0.115 4.225 4.340 -0.001 0.000 0.201 91 Q C 1.964 177.970 176.000 0.010 0.000 0.972 91 Q CA 1.503 57.313 55.803 0.011 0.000 0.847 91 Q CB -0.323 28.421 28.738 0.011 0.000 0.903 91 Q HN 0.063 nan 8.270 nan 0.000 0.433 92 V N 1.246 121.186 119.914 0.043 0.000 2.270 92 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 92 V C 2.478 178.510 176.094 -0.102 0.000 1.043 92 V CA 1.504 63.845 62.300 0.068 0.000 1.014 92 V CB -0.447 31.527 31.823 0.252 0.000 0.645 92 V HN 0.238 nan 8.190 nan 0.000 0.447 93 V N 0.015 119.784 119.914 -0.242 0.000 2.343 93 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 93 V C 2.435 178.307 176.094 -0.371 0.000 1.051 93 V CA 2.129 64.123 62.300 -0.510 0.000 1.036 93 V CB -0.710 30.730 31.823 -0.639 0.000 0.654 93 V HN 0.610 nan 8.190 nan 0.000 0.451 94 E N 0.176 120.292 120.200 -0.140 0.000 2.110 94 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 94 E C 2.280 178.853 176.600 -0.045 0.000 0.988 94 E CA 1.274 57.656 56.400 -0.031 0.000 0.804 94 E CB -0.330 29.369 29.700 -0.002 0.000 0.745 94 E HN 0.617 nan 8.360 nan 0.000 0.458 95 A N 0.597 123.378 122.820 -0.065 0.000 1.968 95 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 95 A C 2.407 179.952 177.584 -0.066 0.000 1.169 95 A CA 0.845 52.860 52.037 -0.037 0.000 0.638 95 A CB -0.310 18.688 19.000 -0.002 0.000 0.812 95 A HN 0.110 nan 8.150 nan 0.000 0.446 96 V N -0.503 119.316 119.914 -0.158 0.000 2.379 96 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 96 V C 2.381 178.372 176.094 -0.171 0.000 1.044 96 V CA 1.891 64.068 62.300 -0.205 0.000 1.036 96 V CB -0.974 30.640 31.823 -0.348 0.000 0.664 96 V HN 0.626 nan 8.190 nan 0.000 0.453 97 H N 0.330 119.326 119.070 -0.124 0.000 2.423 97 H HA 0.081 4.636 4.556 -0.001 0.000 0.297 97 H C 2.325 177.593 175.328 -0.101 0.000 1.075 97 H CA 1.256 57.224 56.048 -0.134 0.000 1.342 97 H CB -0.464 29.234 29.762 -0.108 0.000 1.395 97 H HN 0.439 nan 8.280 nan 0.000 0.530 98 A N 0.982 123.825 122.820 0.038 0.000 1.969 98 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 98 A C 2.069 179.648 177.584 -0.007 0.000 1.169 98 A CA 1.284 53.327 52.037 0.010 0.000 0.635 98 A CB -0.146 18.855 19.000 0.002 0.000 0.810 98 A HN 0.270 nan 8.150 nan 0.000 0.445 99 K N -1.576 118.813 120.400 -0.018 0.000 2.417 99 K HA 0.265 4.584 4.320 -0.001 0.000 0.196 99 K C 0.904 177.483 176.600 -0.035 0.000 1.023 99 K CA 0.433 56.708 56.287 -0.020 0.000 1.122 99 K CB 0.119 32.611 32.500 -0.012 0.000 0.850 99 K HN 0.610 nan 8.250 nan 0.000 0.521 100 G N 0.974 109.736 108.800 -0.063 0.000 2.157 100 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.248 100 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.248 100 G C 0.376 175.124 174.900 -0.254 0.000 0.979 100 G CA -0.137 44.886 45.100 -0.128 0.000 0.650 100 G HN 0.483 nan 8.290 nan 0.000 0.529 101 G N -0.816 107.859 108.800 -0.208 0.000 2.562 101 G HA2 0.639 4.599 3.960 -0.001 0.000 0.275 101 G HA3 0.639 4.599 3.960 -0.001 0.000 0.275 101 G C -0.343 174.292 174.900 -0.441 0.000 1.196 101 G CA -0.787 44.149 45.100 -0.273 0.000 0.908 101 G HN 0.328 nan 8.290 nan 0.000 0.524 102 F N -0.837 119.118 119.950 0.009 0.000 2.492 102 F HA 0.636 5.162 4.527 -0.001 0.000 0.327 102 F C 0.239 175.846 175.800 -0.321 0.000 1.079 102 F CA -0.776 57.202 58.000 -0.036 0.000 0.967 102 F CB 2.313 41.291 39.000 -0.036 0.000 1.169 102 F HN 0.238 nan 8.300 nan 0.000 0.472 103 I N 2.450 122.978 120.570 -0.071 0.000 2.571 103 I HA 0.418 4.587 4.170 -0.001 0.000 0.289 103 I C -1.703 174.535 176.117 0.201 0.000 1.115 103 I CA -0.430 60.760 61.300 -0.184 0.000 1.045 103 I CB 1.362 39.198 38.000 -0.274 0.000 1.238 103 I HN 0.500 nan 8.210 nan 0.000 0.424 104 F N 6.317 126.074 119.950 -0.321 0.000 2.422 104 F HA 0.393 4.920 4.527 -0.001 0.000 0.333 104 F C 0.246 175.842 175.800 -0.340 0.000 1.095 104 F CA -0.923 56.972 58.000 -0.174 0.000 1.038 104 F CB 1.552 40.523 39.000 -0.049 0.000 1.156 104 F HN 0.403 nan 8.300 nan 0.000 0.483 105 C N 5.029 123.914 119.300 -0.692 0.000 2.394 105 C HA 0.200 4.659 4.460 -0.001 0.000 0.362 105 C C 0.232 174.933 174.990 -0.482 0.000 1.268 105 C CA -0.465 57.894 59.018 -1.098 0.000 1.828 105 C CB -0.128 26.356 27.740 -2.094 0.000 2.442 105 C HN 0.788 nan 8.230 nan 0.000 0.549 106 Q N 5.340 124.977 119.800 -0.271 0.000 2.296 106 Q HA 0.328 4.668 4.340 -0.001 0.000 0.263 106 Q C -0.796 175.184 176.000 -0.034 0.000 1.026 106 Q CA -0.066 55.670 55.803 -0.112 0.000 0.912 106 Q CB 0.541 29.200 28.738 -0.131 0.000 1.198 106 Q HN 0.786 nan 8.270 nan 0.000 0.407 107 L N 4.964 126.206 121.223 0.032 0.000 2.315 107 L HA 0.260 4.599 4.340 -0.001 0.000 0.283 107 L C -0.612 176.447 176.870 0.315 0.000 1.089 107 L CA -0.362 54.539 54.840 0.101 0.000 0.833 107 L CB 0.188 42.311 42.059 0.106 0.000 1.170 107 L HN 0.624 nan 8.230 nan 0.000 0.442 108 W N 5.119 126.425 121.300 0.011 0.000 2.554 108 W HA 0.335 4.994 4.660 -0.002 0.000 0.324 108 W C -0.945 175.560 176.519 -0.023 0.000 1.018 108 W CA -0.711 56.666 57.345 0.054 0.000 1.243 108 W CB 0.814 30.297 29.460 0.039 0.000 1.345 108 W HN 0.357 nan 8.180 nan 0.000 0.441 109 H N 5.472 124.592 119.070 0.082 0.000 2.589 109 H HA 0.315 4.871 4.556 0.000 0.000 0.335 109 H C 0.805 176.033 175.328 -0.166 0.000 1.019 109 H CA 0.029 56.008 56.048 -0.115 0.000 1.213 109 H CB 1.891 31.710 29.762 0.096 0.000 1.472 109 H HN 0.403 nan 8.280 nan 0.000 0.508 110 V N 2.545 122.370 119.914 -0.148 0.000 3.235 110 V HA 0.251 4.371 4.120 -0.001 0.000 0.259 110 V C 1.406 177.667 176.094 0.278 0.000 1.133 110 V CA 1.034 63.313 62.300 -0.035 0.000 1.128 110 V CB -0.677 30.970 31.823 -0.294 0.000 0.757 110 V HN 0.959 nan 8.190 nan 0.000 0.469 111 G N 2.644 111.682 108.800 0.397 0.000 2.622 111 G HA2 -0.460 3.500 3.960 -0.001 0.000 0.307 111 G HA3 -0.460 3.500 3.960 -0.001 0.000 0.307 111 G C 1.119 176.071 174.900 0.087 0.000 1.226 111 G CA 1.425 46.617 45.100 0.152 0.000 0.997 111 G HN 0.968 nan 8.290 nan 0.000 0.551 112 R N 1.108 121.602 120.500 -0.010 0.000 2.235 112 R HA 0.420 4.759 4.340 -0.001 0.000 0.213 112 R C 1.842 178.107 176.300 -0.060 0.000 1.059 112 R CA 1.483 57.554 56.100 -0.049 0.000 0.997 112 R CB -0.232 29.994 30.300 -0.123 0.000 0.884 112 R HN 1.271 nan 8.270 nan 0.000 0.462 113 A N 1.430 124.204 122.820 -0.077 0.000 3.051 113 A HA 0.253 4.573 4.320 -0.001 0.000 0.257 113 A C -0.186 177.570 177.584 0.288 0.000 1.785 113 A CA -0.136 51.825 52.037 -0.128 0.000 1.420 113 A CB -0.237 18.742 19.000 -0.035 0.000 1.063 113 A HN 0.401 nan 8.150 nan 0.000 0.630 114 S N -0.640 115.270 115.700 0.350 0.000 2.819 114 S HA 0.688 5.158 4.470 -0.001 0.000 0.299 114 S C -1.361 173.461 174.600 0.370 0.000 1.192 114 S CA -0.523 57.869 58.200 0.319 0.000 0.847 114 S CB 1.280 64.584 63.200 0.173 0.000 1.224 114 S HN 0.731 nan 8.310 nan 0.000 0.537 115 H N -0.544 118.664 119.070 0.231 0.000 3.012 115 H HA 0.561 5.117 4.556 -0.001 0.000 0.367 115 H C 0.679 176.007 175.328 0.000 0.000 1.211 115 H CA 0.238 56.325 56.048 0.064 0.000 1.139 115 H CB 1.823 31.548 29.762 -0.061 0.000 1.838 115 H HN 0.714 nan 8.280 nan 0.000 0.550 116 A N 2.889 125.637 122.820 -0.119 0.000 1.997 116 A HA -0.152 4.168 4.320 -0.001 0.000 0.221 116 A C 2.201 179.834 177.584 0.081 0.000 1.172 116 A CA 2.079 54.115 52.037 -0.002 0.000 0.645 116 A CB -0.765 18.190 19.000 -0.075 0.000 0.813 116 A HN 0.407 nan 8.150 nan 0.000 0.454 117 V N -1.836 118.181 119.914 0.170 0.000 2.453 117 V HA -0.292 3.828 4.120 -0.001 0.000 0.252 117 V C 1.927 177.854 176.094 -0.278 0.000 1.068 117 V CA 1.949 64.109 62.300 -0.232 0.000 1.070 117 V CB -0.933 30.489 31.823 -0.668 0.000 0.664 117 V HN 0.765 nan 8.190 nan 0.000 0.461 118 Y N -1.609 118.709 120.300 0.031 0.000 2.468 118 Y HA 0.274 4.823 4.550 -0.001 0.000 0.268 118 Y C 1.054 176.941 175.900 -0.022 0.000 1.177 118 Y CA -0.534 57.557 58.100 -0.015 0.000 1.265 118 Y CB 0.447 38.886 38.460 -0.035 0.000 1.103 118 Y HN 0.249 nan 8.280 nan 0.000 0.522 119 Q N 1.775 121.634 119.800 0.099 0.000 2.274 119 Q HA 0.294 4.634 4.340 -0.001 0.000 0.260 119 Q C -2.586 173.427 176.000 0.021 0.000 0.974 119 Q CA -2.738 53.094 55.803 0.049 0.000 0.876 119 Q CB 1.144 29.902 28.738 0.033 0.000 1.297 119 Q HN 0.021 nan 8.270 nan 0.000 0.446 120 P HA -0.071 nan 4.420 nan 0.000 0.261 120 P C -0.266 177.033 177.300 -0.002 0.000 1.183 120 P CA 0.397 63.496 63.100 -0.002 0.000 0.761 120 P CB 0.350 32.040 31.700 -0.016 0.000 0.785 121 N N 2.083 120.782 118.700 -0.001 0.000 2.829 121 N HA -0.174 4.565 4.740 -0.001 0.000 0.250 121 N C 0.894 176.399 175.510 -0.008 0.000 1.090 121 N CA 1.409 54.456 53.050 -0.005 0.000 0.781 121 N CB -2.016 36.467 38.487 -0.006 0.000 1.124 121 N HN 0.864 nan 8.380 nan 0.000 0.559 122 G N -0.420 108.377 108.800 -0.006 0.000 2.321 122 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.287 122 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.287 122 G C 0.755 175.645 174.900 -0.017 0.000 1.018 122 G CA 1.178 46.272 45.100 -0.009 0.000 0.855 122 G HN 0.875 nan 8.290 nan 0.000 0.507 123 G N -0.751 108.041 108.800 -0.013 0.000 2.621 123 G HA2 0.511 4.470 3.960 -0.001 0.000 0.271 123 G HA3 0.511 4.470 3.960 -0.001 0.000 0.271 123 G C 0.441 175.327 174.900 -0.023 0.000 1.236 123 G CA 0.400 45.489 45.100 -0.018 0.000 0.958 123 G HN 0.718 nan 8.290 nan 0.000 0.512 124 S N 1.486 117.171 115.700 -0.026 0.000 2.528 124 S HA 0.349 4.818 4.470 -0.001 0.000 0.277 124 S C -2.051 172.543 174.600 -0.010 0.000 1.297 124 S CA -0.617 57.565 58.200 -0.030 0.000 1.052 124 S CB 1.269 64.448 63.200 -0.035 0.000 0.917 124 S HN 0.327 nan 8.310 nan 0.000 0.492 125 P HA 0.058 nan 4.420 nan 0.000 0.266 125 P C -0.383 176.919 177.300 0.004 0.000 1.193 125 P CA -0.188 62.930 63.100 0.031 0.000 0.770 125 P CB 0.149 31.878 31.700 0.048 0.000 0.836 126 I N -0.984 119.596 120.570 0.017 0.000 2.664 126 I HA 0.814 4.984 4.170 -0.001 0.000 0.308 126 I C 0.245 176.310 176.117 -0.086 0.000 0.984 126 I CA -0.349 60.927 61.300 -0.039 0.000 1.213 126 I CB 1.815 39.791 38.000 -0.040 0.000 1.379 126 I HN 0.245 nan 8.210 nan 0.000 0.501 127 S N 0.891 116.500 115.700 -0.151 0.000 2.703 127 S HA 0.401 4.871 4.470 -0.001 0.000 0.273 127 S C 0.678 175.030 174.600 -0.413 0.000 1.178 127 S CA -0.005 58.048 58.200 -0.246 0.000 0.838 127 S CB 0.692 63.760 63.200 -0.220 0.000 1.178 127 S HN 0.998 nan 8.310 nan 0.000 0.494 128 S N 0.264 115.491 115.700 -0.788 0.000 2.428 128 S HA 0.150 4.620 4.470 -0.001 0.000 0.230 128 S C 0.914 175.192 174.600 -0.537 0.000 1.014 128 S CA 1.338 58.820 58.200 -1.197 0.000 0.957 128 S CB -0.426 61.743 63.200 -1.718 0.000 0.784 128 S HN 0.877 nan 8.310 nan 0.000 0.499 129 T N 0.021 114.351 114.554 -0.372 0.000 2.907 129 T HA 0.420 4.770 4.350 -0.001 0.000 0.290 129 T C -0.144 174.458 174.700 -0.163 0.000 1.066 129 T CA -0.877 61.087 62.100 -0.228 0.000 1.012 129 T CB 1.374 70.118 68.868 -0.206 0.000 1.184 129 T HN 0.063 nan 8.240 nan 0.000 0.522 130 N N 1.108 119.739 118.700 -0.115 0.000 2.336 130 N HA 0.123 4.862 4.740 -0.001 0.000 0.189 130 N C -0.188 175.278 175.510 -0.073 0.000 1.113 130 N CA 0.186 53.185 53.050 -0.085 0.000 0.858 130 N CB 0.354 38.803 38.487 -0.063 0.000 0.970 130 N HN 0.452 nan 8.380 nan 0.000 0.471 131 K N 2.232 122.582 120.400 -0.083 0.000 2.249 131 K HA 0.239 4.558 4.320 -0.001 0.000 0.280 131 K C -2.275 174.284 176.600 -0.068 0.000 1.033 131 K CA -1.460 54.788 56.287 -0.065 0.000 0.946 131 K CB 1.051 33.511 32.500 -0.066 0.000 1.005 131 K HN 0.011 nan 8.250 nan 0.000 0.469 132 P HA 0.135 nan 4.420 nan 0.000 0.276 132 P C -0.190 177.091 177.300 -0.032 0.000 1.244 132 P CA -0.386 62.699 63.100 -0.025 0.000 0.801 132 P CB 0.625 32.337 31.700 0.020 0.000 1.006 133 I N 1.068 121.598 120.570 -0.067 0.000 2.775 133 I HA -0.087 4.082 4.170 -0.001 0.000 0.290 133 I C 1.448 177.633 176.117 0.114 0.000 1.203 133 I CA 0.573 61.833 61.300 -0.067 0.000 1.433 133 I CB -0.031 37.783 38.000 -0.310 0.000 1.354 133 I HN 0.385 nan 8.210 nan 0.000 0.579 134 S N 4.486 120.286 115.700 0.167 0.000 2.573 134 S HA 0.022 4.491 4.470 -0.001 0.000 0.277 134 S C 0.815 175.548 174.600 0.221 0.000 1.346 134 S CA -0.512 57.792 58.200 0.174 0.000 1.034 134 S CB 0.672 63.965 63.200 0.156 0.000 0.879 134 S HN 0.742 nan 8.310 nan 0.000 0.528 135 E N 1.261 121.540 120.200 0.131 0.000 2.481 135 E HA -0.008 4.342 4.350 -0.001 0.000 0.195 135 E C 0.602 177.235 176.600 0.054 0.000 1.047 135 E CA 0.117 56.583 56.400 0.110 0.000 0.867 135 E CB -0.256 29.484 29.700 0.066 0.000 0.858 135 E HN 0.606 nan 8.360 nan 0.000 0.513 136 N N 0.900 119.606 118.700 0.010 0.000 2.415 136 N HA 0.067 4.806 4.740 -0.001 0.000 0.174 136 N C 1.464 176.873 175.510 -0.168 0.000 1.048 136 N CA 0.324 53.338 53.050 -0.060 0.000 0.895 136 N CB 0.271 38.727 38.487 -0.052 0.000 1.036 136 N HN 0.121 nan 8.380 nan 0.000 0.449 137 R N -0.957 119.347 120.500 -0.326 0.000 2.279 137 R HA 0.163 4.502 4.340 -0.001 0.000 0.195 137 R C -0.418 175.368 176.300 -0.856 0.000 0.905 137 R CA 0.246 55.901 56.100 -0.742 0.000 1.044 137 R CB 0.613 30.194 30.300 -1.198 0.000 1.056 137 R HN 0.061 nan 8.270 nan 0.000 0.535 138 W N 0.237 121.590 121.300 0.089 0.000 2.844 138 W HA 0.530 5.190 4.660 -0.000 0.000 0.340 138 W C -0.224 176.401 176.519 0.176 0.000 1.093 138 W CA -0.947 56.497 57.345 0.165 0.000 1.212 138 W CB 1.141 30.723 29.460 0.203 0.000 1.422 138 W HN -0.371 nan 8.180 nan 0.000 0.515 139 R N 1.189 121.915 120.500 0.376 0.000 2.771 139 R HA 0.563 4.902 4.340 -0.001 0.000 0.274 139 R C -1.362 174.761 176.300 -0.296 0.000 0.987 139 R CA -1.274 54.814 56.100 -0.020 0.000 0.908 139 R CB 2.241 32.580 30.300 0.065 0.000 1.213 139 R HN 0.450 nan 8.270 nan 0.000 0.468 140 V N 3.244 122.677 119.914 -0.802 0.000 2.465 140 V HA 0.266 4.385 4.120 -0.001 0.000 0.279 140 V C -0.401 175.501 176.094 -0.320 0.000 1.045 140 V CA -0.747 61.200 62.300 -0.588 0.000 0.938 140 V CB 1.267 32.748 31.823 -0.571 0.000 0.986 140 V HN 0.566 nan 8.190 nan 0.000 0.467 141 L N 8.031 129.024 121.223 -0.384 0.000 2.315 141 L HA 0.456 4.796 4.340 -0.001 0.000 0.283 141 L C -0.335 176.365 176.870 -0.284 0.000 1.089 141 L CA 0.511 55.057 54.840 -0.490 0.000 0.833 141 L CB 0.390 42.159 42.059 -0.483 0.000 1.170 141 L HN 0.614 nan 8.230 nan 0.000 0.442 142 L N 6.802 127.839 121.223 -0.311 0.000 2.416 142 L HA 0.418 4.757 4.340 -0.001 0.000 0.262 142 L C -1.312 175.445 176.870 -0.189 0.000 1.093 142 L CA -1.781 52.895 54.840 -0.272 0.000 0.801 142 L CB 0.618 42.436 42.059 -0.403 0.000 1.191 142 L HN 0.452 nan 8.230 nan 0.000 0.459 143 P HA -0.150 nan 4.420 nan 0.000 0.220 143 P C 0.536 177.780 177.300 -0.093 0.000 1.148 143 P CA 0.930 63.941 63.100 -0.148 0.000 0.803 143 P CB 0.009 31.601 31.700 -0.180 0.000 0.782 144 D N -1.527 118.804 120.400 -0.116 0.000 2.363 144 D HA 0.041 4.680 4.640 -0.001 0.000 0.226 144 D C 1.429 177.686 176.300 -0.072 0.000 1.020 144 D CA 0.723 54.677 54.000 -0.077 0.000 0.892 144 D CB -1.046 39.704 40.800 -0.084 0.000 0.900 144 D HN 0.228 nan 8.370 nan 0.000 0.531 145 G N -0.023 108.714 108.800 -0.105 0.000 2.176 145 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.253 145 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.253 145 G C 0.379 175.177 174.900 -0.171 0.000 0.979 145 G CA 0.412 45.450 45.100 -0.105 0.000 0.641 145 G HN 0.817 nan 8.290 nan 0.000 0.530 146 S N -0.528 115.058 115.700 -0.189 0.000 2.617 146 S HA 0.673 5.142 4.470 -0.001 0.000 0.269 146 S C -0.297 174.111 174.600 -0.321 0.000 1.292 146 S CA -0.371 57.735 58.200 -0.157 0.000 1.010 146 S CB 1.359 64.494 63.200 -0.109 0.000 0.944 146 S HN 0.444 nan 8.310 nan 0.000 0.536 147 H N -0.419 118.600 119.070 -0.085 0.000 2.539 147 H HA 0.637 5.193 4.556 -0.001 0.000 0.332 147 H C 0.006 175.272 175.328 -0.104 0.000 1.031 147 H CA -0.578 55.407 56.048 -0.104 0.000 1.206 147 H CB 1.554 31.279 29.762 -0.063 0.000 1.446 147 H HN 0.728 nan 8.280 nan 0.000 0.496 148 V N -0.072 119.816 119.914 -0.043 0.000 3.158 148 V HA 0.562 4.681 4.120 -0.001 0.000 0.311 148 V C -0.221 175.824 176.094 -0.082 0.000 1.181 148 V CA -1.393 60.884 62.300 -0.039 0.000 1.054 148 V CB 1.976 33.785 31.823 -0.023 0.000 1.085 148 V HN 0.556 nan 8.190 nan 0.000 0.446 149 K N 0.927 121.309 120.400 -0.030 0.000 2.355 149 K HA 0.345 4.664 4.320 -0.001 0.000 0.270 149 K C -1.085 175.486 176.600 -0.048 0.000 1.003 149 K CA 0.015 56.292 56.287 -0.018 0.000 0.957 149 K CB 0.224 32.745 32.500 0.035 0.000 0.939 149 K HN 0.644 nan 8.250 nan 0.000 0.482 150 Y N 2.962 123.308 120.300 0.077 0.000 2.411 150 Y HA 0.061 4.611 4.550 -0.000 0.000 0.333 150 Y C -1.517 174.374 175.900 -0.015 0.000 1.186 150 Y CA -1.471 56.655 58.100 0.043 0.000 1.381 150 Y CB 0.059 38.542 38.460 0.039 0.000 1.273 150 Y HN 0.523 nan 8.280 nan 0.000 0.546 151 P HA 0.141 nan 4.420 nan 0.000 0.279 151 P C -1.235 176.073 177.300 0.015 0.000 1.276 151 P CA -0.937 62.157 63.100 -0.011 0.000 0.801 151 P CB 0.918 32.542 31.700 -0.126 0.000 1.127 152 K N 1.835 122.225 120.400 -0.017 0.000 2.402 152 K HA 0.162 4.482 4.320 -0.001 0.000 0.285 152 K C -1.931 174.648 176.600 -0.036 0.000 1.054 152 K CA -1.254 55.018 56.287 -0.026 0.000 1.001 152 K CB -0.228 32.254 32.500 -0.030 0.000 0.946 152 K HN 0.303 nan 8.250 nan 0.000 0.473 153 P HA 0.166 nan 4.420 nan 0.000 0.278 153 P C -1.353 175.912 177.300 -0.059 0.000 1.266 153 P CA -0.586 62.483 63.100 -0.051 0.000 0.807 153 P CB 0.847 32.505 31.700 -0.070 0.000 1.094 154 R N 0.836 121.301 120.500 -0.058 0.000 2.229 154 R HA 0.539 4.879 4.340 -0.001 0.000 0.332 154 R C -0.207 176.044 176.300 -0.082 0.000 0.989 154 R CA -0.609 55.455 56.100 -0.060 0.000 0.842 154 R CB 0.345 30.619 30.300 -0.045 0.000 1.119 154 R HN 0.575 nan 8.270 nan 0.000 0.456 155 A N 5.500 128.263 122.820 -0.095 0.000 2.546 155 A HA 0.078 4.397 4.320 -0.001 0.000 0.243 155 A C 0.222 177.749 177.584 -0.095 0.000 1.063 155 A CA -0.053 51.911 52.037 -0.122 0.000 0.757 155 A CB 0.126 19.060 19.000 -0.110 0.000 0.991 155 A HN 0.794 nan 8.150 nan 0.000 0.503 156 L N 2.502 123.661 121.223 -0.108 0.000 2.456 156 L HA 0.105 4.445 4.340 -0.001 0.000 0.272 156 L C 0.879 177.712 176.870 -0.063 0.000 1.189 156 L CA 0.076 54.867 54.840 -0.082 0.000 0.846 156 L CB 0.414 42.417 42.059 -0.092 0.000 1.111 156 L HN 0.758 nan 8.230 nan 0.000 0.475 157 E N 1.315 121.487 120.200 -0.046 0.000 2.349 157 E HA 0.136 4.485 4.350 -0.001 0.000 0.265 157 E C 0.707 177.287 176.600 -0.033 0.000 1.064 157 E CA -0.028 56.358 56.400 -0.023 0.000 0.886 157 E CB 1.304 30.998 29.700 -0.010 0.000 1.036 157 E HN 0.742 nan 8.360 nan 0.000 0.413 158 A N 2.233 125.061 122.820 0.013 0.000 1.948 158 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 158 A C 2.171 179.777 177.584 0.037 0.000 1.177 158 A CA 2.309 54.377 52.037 0.052 0.000 0.636 158 A CB -0.774 18.346 19.000 0.200 0.000 0.815 158 A HN 0.651 nan 8.150 nan 0.000 0.449 159 S N -0.117 115.602 115.700 0.032 0.000 2.419 159 S HA -0.157 4.313 4.470 -0.001 0.000 0.233 159 S C 1.369 175.975 174.600 0.009 0.000 1.016 159 S CA 1.381 59.598 58.200 0.028 0.000 0.974 159 S CB -0.425 62.789 63.200 0.023 0.000 0.786 159 S HN 0.715 nan 8.310 nan 0.000 0.492 160 E N 0.458 120.648 120.200 -0.017 0.000 2.474 160 E HA 0.258 4.607 4.350 -0.001 0.000 0.194 160 E C 1.562 178.141 176.600 -0.035 0.000 1.041 160 E CA 0.103 56.490 56.400 -0.022 0.000 0.874 160 E CB -0.141 29.541 29.700 -0.031 0.000 0.914 160 E HN 0.570 nan 8.360 nan 0.000 0.498 161 I N 1.612 122.136 120.570 -0.078 0.000 2.252 161 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 161 I C -0.757 175.381 176.117 0.036 0.000 1.102 161 I CA 0.927 62.167 61.300 -0.101 0.000 1.385 161 I CB -0.958 36.826 38.000 -0.360 0.000 1.064 161 I HN 0.038 nan 8.210 nan 0.000 0.414 162 P HA -0.179 nan 4.420 nan 0.000 0.218 162 P C 1.541 178.877 177.300 0.060 0.000 1.148 162 P CA 1.312 64.448 63.100 0.059 0.000 0.822 162 P CB -0.172 31.559 31.700 0.053 0.000 0.784 163 R N -0.022 120.508 120.500 0.051 0.000 2.092 163 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 163 R C 1.784 178.136 176.300 0.085 0.000 1.119 163 R CA 1.276 57.407 56.100 0.053 0.000 0.970 163 R CB -0.675 29.645 30.300 0.033 0.000 0.864 163 R HN 0.041 nan 8.270 nan 0.000 0.440 164 V N 0.392 120.375 119.914 0.116 0.000 2.358 164 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 164 V C 2.447 178.723 176.094 0.304 0.000 1.047 164 V CA 1.480 63.907 62.300 0.211 0.000 1.035 164 V CB -0.311 31.652 31.823 0.234 0.000 0.658 164 V HN 0.143 nan 8.190 nan 0.000 0.452 165 V N 0.189 120.229 119.914 0.209 0.000 2.287 165 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 165 V C 2.612 178.793 176.094 0.144 0.000 1.053 165 V CA 2.334 64.701 62.300 0.113 0.000 1.027 165 V CB -0.670 31.152 31.823 -0.003 0.000 0.646 165 V HN 0.610 nan 8.190 nan 0.000 0.447 166 E N 0.599 120.862 120.200 0.106 0.000 2.118 166 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 166 E C 1.771 178.427 176.600 0.093 0.000 0.992 166 E CA 1.584 58.033 56.400 0.082 0.000 0.804 166 E CB -0.403 29.332 29.700 0.057 0.000 0.741 166 E HN 0.612 nan 8.360 nan 0.000 0.458 167 D N -0.740 119.722 120.400 0.103 0.000 2.123 167 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 167 D C 1.738 178.057 176.300 0.031 0.000 0.992 167 D CA 1.089 55.118 54.000 0.048 0.000 0.833 167 D CB -0.471 40.335 40.800 0.010 0.000 0.954 167 D HN 0.340 nan 8.370 nan 0.000 0.455 168 Y N 0.856 121.177 120.300 0.034 0.000 2.181 168 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 168 Y C 2.800 178.692 175.900 -0.012 0.000 1.146 168 Y CA 0.861 58.966 58.100 0.009 0.000 1.164 168 Y CB -0.605 37.835 38.460 -0.035 0.000 0.982 168 Y HN 0.057 nan 8.280 nan 0.000 0.515 169 C N -0.200 119.190 119.300 0.149 0.000 2.413 169 C HA -0.207 4.253 4.460 -0.001 0.000 0.278 169 C C 2.746 177.764 174.990 0.045 0.000 1.224 169 C CA 0.976 60.035 59.018 0.069 0.000 1.732 169 C CB -1.462 26.307 27.740 0.049 0.000 2.050 169 C HN 0.504 nan 8.230 nan 0.000 0.463 170 L N 0.933 122.186 121.223 0.050 0.000 2.013 170 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 170 L C 2.687 179.581 176.870 0.041 0.000 1.073 170 L CA 1.857 56.724 54.840 0.047 0.000 0.753 170 L CB -0.742 41.352 42.059 0.059 0.000 0.890 170 L HN 0.342 nan 8.230 nan 0.000 0.432 171 S N -0.390 115.331 115.700 0.035 0.000 2.368 171 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 171 S C 2.168 176.746 174.600 -0.037 0.000 1.030 171 S CA 1.165 59.371 58.200 0.009 0.000 0.999 171 S CB -0.336 62.850 63.200 -0.023 0.000 0.844 171 S HN 0.510 nan 8.310 nan 0.000 0.459 172 A N 1.383 124.187 122.820 -0.026 0.000 1.898 172 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 172 A C 2.114 179.669 177.584 -0.049 0.000 1.181 172 A CA 1.048 53.048 52.037 -0.062 0.000 0.620 172 A CB -0.703 18.276 19.000 -0.036 0.000 0.819 172 A HN 0.436 nan 8.150 nan 0.000 0.442 173 L N -0.197 121.019 121.223 -0.012 0.000 2.046 173 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 173 L C 2.341 179.218 176.870 0.012 0.000 1.077 173 L CA 1.237 56.078 54.840 0.003 0.000 0.747 173 L CB -0.655 41.413 42.059 0.015 0.000 0.896 173 L HN 0.340 nan 8.230 nan 0.000 0.432 174 N N 0.288 118.998 118.700 0.016 0.000 2.104 174 N HA -0.186 4.553 4.740 -0.001 0.000 0.190 174 N C 1.879 177.410 175.510 0.036 0.000 1.024 174 N CA 1.623 54.694 53.050 0.034 0.000 0.853 174 N CB -0.403 38.110 38.487 0.044 0.000 1.008 174 N HN 0.344 nan 8.380 nan 0.000 0.424 175 A N 1.434 124.234 122.820 -0.033 0.000 1.883 175 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 175 A C 2.097 179.760 177.584 0.131 0.000 1.186 175 A CA 1.107 53.121 52.037 -0.038 0.000 0.624 175 A CB -0.539 18.251 19.000 -0.350 0.000 0.822 175 A HN 0.150 nan 8.150 nan 0.000 0.444 176 I N -0.544 120.052 120.570 0.043 0.000 2.286 176 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 176 I C 2.480 178.640 176.117 0.073 0.000 1.115 176 I CA 1.683 63.021 61.300 0.062 0.000 1.392 176 I CB -1.284 36.732 38.000 0.027 0.000 1.065 176 I HN 0.399 nan 8.210 nan 0.000 0.418 177 R N 1.075 121.613 120.500 0.064 0.000 2.091 177 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 177 R C 2.228 178.571 176.300 0.071 0.000 1.136 177 R CA 1.662 57.799 56.100 0.061 0.000 0.959 177 R CB -0.181 30.153 30.300 0.057 0.000 0.856 177 R HN 0.335 nan 8.270 nan 0.000 0.437 178 A N -1.062 121.818 122.820 0.099 0.000 2.168 178 A HA 0.156 4.476 4.320 -0.001 0.000 0.215 178 A C 1.455 179.031 177.584 -0.013 0.000 1.152 178 A CA 1.072 53.160 52.037 0.084 0.000 0.716 178 A CB -0.201 18.902 19.000 0.171 0.000 0.794 178 A HN 0.592 nan 8.150 nan 0.000 0.465 179 G N -2.576 106.238 108.800 0.023 0.000 2.184 179 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.206 179 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.206 179 G C 0.053 174.992 174.900 0.065 0.000 0.995 179 G CA -0.190 44.930 45.100 0.035 0.000 0.651 179 G HN 0.286 nan 8.290 nan 0.000 0.511 180 F N 1.928 121.862 119.950 -0.028 0.000 2.602 180 F HA 0.204 4.731 4.527 -0.000 0.000 0.367 180 F C 1.726 177.536 175.800 0.017 0.000 1.126 180 F CA 0.761 58.714 58.000 -0.080 0.000 1.321 180 F CB 0.577 39.421 39.000 -0.260 0.000 1.094 180 F HN 0.049 nan 8.300 nan 0.000 0.594 181 D N 1.514 122.099 120.400 0.307 0.000 2.264 181 D HA 0.078 4.717 4.640 -0.001 0.000 0.208 181 D C 1.038 177.355 176.300 0.028 0.000 0.966 181 D CA 1.129 55.309 54.000 0.299 0.000 0.864 181 D CB 0.260 41.265 40.800 0.343 0.000 0.933 181 D HN 0.697 nan 8.370 nan 0.000 0.499 182 G N 0.331 108.819 108.800 -0.519 0.000 2.348 182 G HA2 0.401 4.360 3.960 -0.001 0.000 0.296 182 G HA3 0.401 4.360 3.960 -0.001 0.000 0.296 182 G C -1.845 172.369 174.900 -1.144 0.000 1.258 182 G CA -0.473 43.983 45.100 -1.073 0.000 0.868 182 G HN 0.115 nan 8.290 nan 0.000 0.488 183 I N -2.438 117.529 120.570 -1.005 0.000 2.969 183 I HA 0.891 5.061 4.170 -0.001 0.000 0.307 183 I C -0.805 175.229 176.117 -0.138 0.000 1.149 183 I CA -1.237 59.775 61.300 -0.481 0.000 1.008 183 I CB 2.523 40.329 38.000 -0.322 0.000 1.232 183 I HN 0.681 nan 8.210 nan 0.000 0.435 184 E N 3.934 124.153 120.200 0.032 0.000 2.187 184 E HA 0.489 4.838 4.350 -0.001 0.000 0.268 184 E C -1.297 175.333 176.600 0.049 0.000 0.896 184 E CA -0.853 55.613 56.400 0.111 0.000 0.766 184 E CB 1.411 31.253 29.700 0.236 0.000 1.142 184 E HN 0.615 nan 8.360 nan 0.000 0.408 185 I N 4.587 125.175 120.570 0.030 0.000 2.379 185 I HA 0.038 4.207 4.170 -0.001 0.000 0.290 185 I C 0.139 176.329 176.117 0.122 0.000 1.063 185 I CA -0.271 61.078 61.300 0.080 0.000 1.351 185 I CB 0.159 38.136 38.000 -0.038 0.000 1.410 185 I HN 0.603 nan 8.210 nan 0.000 0.505 186 H N 6.283 125.407 119.070 0.090 0.000 3.067 186 H HA 0.332 4.887 4.556 -0.001 0.000 0.265 186 H C 0.801 176.214 175.328 0.142 0.000 1.234 186 H CA -0.525 55.548 56.048 0.041 0.000 1.452 186 H CB 0.366 30.137 29.762 0.014 0.000 1.527 186 H HN 0.694 nan 8.280 nan 0.000 0.486 187 G N 3.143 112.121 108.800 0.296 0.000 4.044 187 G HA2 0.522 4.481 3.960 -0.001 0.000 0.297 187 G HA3 0.522 4.481 3.960 -0.001 0.000 0.297 187 G C -0.066 174.944 174.900 0.184 0.000 1.101 187 G CA 0.335 45.546 45.100 0.184 0.000 0.884 187 G HN 0.744 nan 8.290 nan 0.000 0.538 188 A N -0.928 122.048 122.820 0.260 0.000 2.437 188 A HA 0.749 5.068 4.320 -0.001 0.000 0.292 188 A C 0.533 178.300 177.584 0.305 0.000 1.173 188 A CA -0.607 51.550 52.037 0.199 0.000 0.785 188 A CB 0.417 19.346 19.000 -0.118 0.000 1.351 188 A HN 0.661 nan 8.150 nan 0.000 0.431 189 H N -0.990 118.189 119.070 0.181 0.000 2.958 189 H HA -0.215 4.340 4.556 -0.001 0.000 0.274 189 H C 1.201 176.407 175.328 -0.203 0.000 1.184 189 H CA 0.990 57.106 56.048 0.113 0.000 1.143 189 H CB -1.386 28.577 29.762 0.335 0.000 1.297 189 H HN 2.282 nan 8.280 nan 0.000 0.356 190 G N -1.209 107.534 108.800 -0.095 0.000 2.136 190 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.242 190 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.242 190 G C 0.021 174.699 174.900 -0.371 0.000 0.989 190 G CA 0.592 45.514 45.100 -0.296 0.000 0.682 190 G HN 0.624 nan 8.290 nan 0.000 0.522 191 Y N -1.588 118.752 120.300 0.066 0.000 2.378 191 Y HA 0.523 5.072 4.550 -0.001 0.000 0.351 191 Y C 1.849 177.800 175.900 0.084 0.000 1.351 191 Y CA -0.560 57.585 58.100 0.076 0.000 1.616 191 Y CB 0.054 38.597 38.460 0.138 0.000 1.622 191 Y HN 0.050 nan 8.280 nan 0.000 0.568 192 L N 0.710 122.132 121.223 0.332 0.000 1.990 192 L HA -0.255 4.084 4.340 -0.001 0.000 0.213 192 L C 1.817 178.911 176.870 0.373 0.000 1.072 192 L CA 1.844 56.829 54.840 0.241 0.000 0.755 192 L CB -0.935 41.226 42.059 0.170 0.000 0.889 192 L HN 0.691 nan 8.230 nan 0.000 0.432 193 I N -0.601 120.252 120.570 0.472 0.000 2.208 193 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 193 I C 2.137 178.481 176.117 0.379 0.000 1.097 193 I CA 1.683 63.296 61.300 0.523 0.000 1.363 193 I CB -0.474 37.699 38.000 0.289 0.000 1.051 193 I HN 0.341 nan 8.210 nan 0.000 0.413 194 D N 0.439 120.984 120.400 0.243 0.000 2.219 194 D HA -0.170 4.470 4.640 -0.001 0.000 0.205 194 D C 2.204 178.557 176.300 0.087 0.000 0.970 194 D CA 1.044 55.135 54.000 0.151 0.000 0.851 194 D CB 0.040 40.901 40.800 0.102 0.000 0.943 194 D HN 0.325 nan 8.370 nan 0.000 0.488 195 Q N -1.263 118.564 119.800 0.046 0.000 2.226 195 Q HA -0.118 4.222 4.340 -0.001 0.000 0.204 195 Q C 1.540 177.421 176.000 -0.198 0.000 0.975 195 Q CA 0.929 56.664 55.803 -0.113 0.000 0.866 195 Q CB -0.070 28.546 28.738 -0.205 0.000 0.915 195 Q HN 0.372 nan 8.270 nan 0.000 0.440 196 F N -0.521 119.424 119.950 -0.009 0.000 2.317 196 F HA -0.003 4.521 4.527 -0.004 0.000 0.293 196 F C 1.777 177.616 175.800 0.064 0.000 1.085 196 F CA 0.546 58.560 58.000 0.023 0.000 1.390 196 F CB -0.027 39.022 39.000 0.082 0.000 1.077 196 F HN -0.024 nan 8.300 nan 0.000 0.517 197 L N -0.398 120.979 121.223 0.257 0.000 2.027 197 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 197 L C 0.800 177.731 176.870 0.101 0.000 1.074 197 L CA 1.041 55.983 54.840 0.170 0.000 0.745 197 L CB -0.406 41.738 42.059 0.143 0.000 0.898 197 L HN -0.146 nan 8.230 nan 0.000 0.433 198 K N 1.311 121.748 120.400 0.063 0.000 2.258 198 K HA 0.039 4.358 4.320 -0.001 0.000 0.284 198 K C 0.305 176.910 176.600 0.008 0.000 1.051 198 K CA -0.113 56.192 56.287 0.030 0.000 0.923 198 K CB 1.193 33.697 32.500 0.008 0.000 1.046 198 K HN 0.097 nan 8.250 nan 0.000 0.474 199 D N 1.489 121.898 120.400 0.015 0.000 2.371 199 D HA -0.082 4.558 4.640 -0.001 0.000 0.221 199 D C 1.317 177.612 176.300 -0.009 0.000 0.986 199 D CA 0.569 54.571 54.000 0.004 0.000 0.899 199 D CB -0.174 40.635 40.800 0.014 0.000 0.902 199 D HN 0.646 nan 8.370 nan 0.000 0.530 200 G N 0.134 108.928 108.800 -0.010 0.000 2.470 200 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.220 200 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.220 200 G C 1.533 176.407 174.900 -0.044 0.000 1.121 200 G CA 0.697 45.786 45.100 -0.019 0.000 0.766 200 G HN 0.430 nan 8.290 nan 0.000 0.553 201 I N -1.241 119.290 120.570 -0.064 0.000 4.228 201 I HA 0.134 4.303 4.170 -0.001 0.000 0.298 201 I C 0.289 176.330 176.117 -0.126 0.000 1.206 201 I CA -0.274 60.963 61.300 -0.105 0.000 1.322 201 I CB 0.355 38.273 38.000 -0.136 0.000 1.411 201 I HN -0.078 nan 8.210 nan 0.000 0.454 202 N N 2.873 121.507 118.700 -0.111 0.000 2.482 202 N HA 0.006 4.745 4.740 -0.001 0.000 0.242 202 N C -0.510 174.953 175.510 -0.077 0.000 1.100 202 N CA 0.133 53.103 53.050 -0.133 0.000 0.946 202 N CB 0.321 38.758 38.487 -0.083 0.000 1.227 202 N HN 0.214 nan 8.380 nan 0.000 0.508 203 D N 1.760 122.106 120.400 -0.090 0.000 2.525 203 D HA 0.090 4.730 4.640 -0.001 0.000 0.229 203 D C 0.129 176.405 176.300 -0.042 0.000 1.202 203 D CA -0.268 53.700 54.000 -0.053 0.000 0.828 203 D CB -0.072 40.697 40.800 -0.053 0.000 1.008 203 D HN 0.283 nan 8.370 nan 0.000 0.493 204 R N -0.269 120.209 120.500 -0.037 0.000 2.641 204 R HA 0.331 4.670 4.340 -0.001 0.000 0.269 204 R C 0.980 177.295 176.300 0.024 0.000 1.074 204 R CA 0.522 56.623 56.100 0.002 0.000 1.133 204 R CB 0.552 30.883 30.300 0.052 0.000 1.029 204 R HN 0.225 nan 8.270 nan 0.000 0.488 205 T N -3.502 111.070 114.554 0.030 0.000 3.040 205 T HA 0.019 4.369 4.350 -0.001 0.000 0.266 205 T C 0.293 175.018 174.700 0.041 0.000 1.005 205 T CA -0.460 61.657 62.100 0.029 0.000 0.906 205 T CB -0.038 68.840 68.868 0.016 0.000 1.082 205 T HN 0.643 nan 8.240 nan 0.000 0.531 206 D N 1.497 121.938 120.400 0.069 0.000 2.496 206 D HA 0.034 4.674 4.640 -0.001 0.000 0.283 206 D C 1.652 177.994 176.300 0.071 0.000 1.214 206 D CA -0.491 53.559 54.000 0.083 0.000 1.089 206 D CB 0.289 41.164 40.800 0.127 0.000 1.141 206 D HN 0.126 nan 8.370 nan 0.000 0.580 207 Q N -0.833 118.989 119.800 0.036 0.000 2.500 207 Q HA -0.154 4.186 4.340 -0.001 0.000 0.213 207 Q C 0.627 176.504 176.000 -0.205 0.000 0.974 207 Q CA 1.132 56.864 55.803 -0.117 0.000 0.918 207 Q CB -0.601 28.006 28.738 -0.219 0.000 0.980 207 Q HN 0.643 nan 8.270 nan 0.000 0.505 208 Y N 0.334 120.688 120.300 0.090 0.000 2.485 208 Y HA 0.476 5.029 4.550 0.004 0.000 0.260 208 Y C 1.128 177.133 175.900 0.175 0.000 1.173 208 Y CA 0.098 58.293 58.100 0.158 0.000 1.252 208 Y CB 1.016 39.625 38.460 0.249 0.000 1.123 208 Y HN 0.203 nan 8.280 nan 0.000 0.524 209 G N -2.090 106.826 108.800 0.193 0.000 2.708 209 G HA2 0.519 4.478 3.960 -0.001 0.000 0.289 209 G HA3 0.519 4.478 3.960 -0.001 0.000 0.289 209 G C 0.132 175.072 174.900 0.066 0.000 1.416 209 G CA -0.174 45.000 45.100 0.123 0.000 0.829 209 G HN 0.316 nan 8.290 nan 0.000 0.480 210 G N -0.146 108.682 108.800 0.046 0.000 3.298 210 G HA2 0.014 3.974 3.960 -0.001 0.000 0.260 210 G HA3 0.014 3.974 3.960 -0.001 0.000 0.260 210 G C 1.014 175.932 174.900 0.030 0.000 1.681 210 G CA 0.819 45.937 45.100 0.030 0.000 1.094 210 G HN 2.305 nan 8.290 nan 0.000 0.575 211 S N 0.854 116.569 115.700 0.025 0.000 2.584 211 S HA 0.521 4.991 4.470 -0.001 0.000 0.270 211 S C 1.535 176.154 174.600 0.033 0.000 1.346 211 S CA 0.305 58.518 58.200 0.022 0.000 1.018 211 S CB 1.413 64.621 63.200 0.012 0.000 0.899 211 S HN 0.881 nan 8.310 nan 0.000 0.542 212 I N 1.496 122.085 120.570 0.031 0.000 2.194 212 I HA -0.244 3.926 4.170 -0.001 0.000 0.246 212 I C 2.694 178.835 176.117 0.040 0.000 1.093 212 I CA 1.996 63.319 61.300 0.039 0.000 1.355 212 I CB -0.735 37.285 38.000 0.033 0.000 1.046 212 I HN 0.904 nan 8.210 nan 0.000 0.413 213 A N 0.219 123.054 122.820 0.025 0.000 1.898 213 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 213 A C 2.045 179.635 177.584 0.010 0.000 1.181 213 A CA 2.027 54.072 52.037 0.013 0.000 0.620 213 A CB -0.715 18.284 19.000 -0.002 0.000 0.819 213 A HN 0.423 nan 8.150 nan 0.000 0.442 214 N N -0.197 118.510 118.700 0.011 0.000 2.223 214 N HA -0.103 4.636 4.740 -0.001 0.000 0.185 214 N C 1.765 177.333 175.510 0.097 0.000 1.016 214 N CA 1.170 54.226 53.050 0.010 0.000 0.863 214 N CB -0.358 38.136 38.487 0.012 0.000 0.983 214 N HN 0.507 nan 8.380 nan 0.000 0.429 215 R N -0.541 120.028 120.500 0.114 0.000 2.115 215 R HA 0.102 4.441 4.340 -0.001 0.000 0.226 215 R C 1.569 177.987 176.300 0.196 0.000 1.100 215 R CA 0.768 56.975 56.100 0.179 0.000 0.980 215 R CB -0.269 30.105 30.300 0.125 0.000 0.875 215 R HN 0.261 nan 8.270 nan 0.000 0.445 216 C N -0.023 119.347 119.300 0.117 0.000 2.562 216 C HA 0.109 4.568 4.460 -0.001 0.000 0.266 216 C C 2.446 177.477 174.990 0.068 0.000 1.382 216 C CA -0.228 58.841 59.018 0.086 0.000 1.742 216 C CB -0.902 26.864 27.740 0.044 0.000 1.812 216 C HN 0.440 nan 8.230 nan 0.000 0.559 217 R N 0.394 120.943 120.500 0.081 0.000 2.081 217 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 217 R C 2.069 178.438 176.300 0.114 0.000 1.131 217 R CA 1.670 57.786 56.100 0.027 0.000 0.960 217 R CB -0.448 29.770 30.300 -0.136 0.000 0.856 217 R HN 0.478 nan 8.270 nan 0.000 0.436 218 F N 1.115 121.083 119.950 0.029 0.000 2.113 218 F HA -0.177 4.348 4.527 -0.003 0.000 0.297 218 F C 1.872 177.556 175.800 -0.194 0.000 1.103 218 F CA 1.279 59.162 58.000 -0.195 0.000 1.248 218 F CB -0.595 37.928 39.000 -0.795 0.000 0.999 218 F HN 0.081 nan 8.300 nan 0.000 0.475 219 L N 1.082 122.182 121.223 -0.206 0.000 2.046 219 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 219 L C 2.472 179.183 176.870 -0.266 0.000 1.077 219 L CA 2.186 56.849 54.840 -0.294 0.000 0.747 219 L CB -1.105 40.894 42.059 -0.100 0.000 0.896 219 L HN 0.239 nan 8.230 nan 0.000 0.432 220 K N -0.923 119.387 120.400 -0.150 0.000 2.032 220 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 220 K C 2.078 178.585 176.600 -0.155 0.000 1.048 220 K CA 2.125 58.340 56.287 -0.119 0.000 0.927 220 K CB -0.160 32.300 32.500 -0.066 0.000 0.712 220 K HN 0.551 nan 8.250 nan 0.000 0.441 221 Q N -0.118 119.576 119.800 -0.177 0.000 2.123 221 Q HA -0.082 4.257 4.340 -0.001 0.000 0.199 221 Q C 2.132 177.974 176.000 -0.263 0.000 0.966 221 Q CA 1.191 56.897 55.803 -0.162 0.000 0.845 221 Q CB 0.170 28.865 28.738 -0.072 0.000 0.907 221 Q HN 0.134 nan 8.270 nan 0.000 0.439 222 V N 0.301 119.927 119.914 -0.480 0.000 2.295 222 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 222 V C 2.207 178.088 176.094 -0.355 0.000 1.049 222 V CA 1.570 63.520 62.300 -0.583 0.000 1.024 222 V CB -0.483 30.718 31.823 -1.037 0.000 0.648 222 V HN 0.185 nan 8.190 nan 0.000 0.447 223 V N -0.258 119.481 119.914 -0.292 0.000 2.307 223 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 223 V C 2.389 178.406 176.094 -0.127 0.000 1.045 223 V CA 2.055 64.244 62.300 -0.185 0.000 1.024 223 V CB -0.733 30.999 31.823 -0.151 0.000 0.651 223 V HN 0.588 nan 8.190 nan 0.000 0.449 224 E N 0.461 120.591 120.200 -0.117 0.000 2.097 224 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 224 E C 2.311 178.870 176.600 -0.067 0.000 1.000 224 E CA 1.422 57.776 56.400 -0.077 0.000 0.804 224 E CB -0.531 29.130 29.700 -0.066 0.000 0.740 224 E HN 0.653 nan 8.360 nan 0.000 0.454 225 G N 0.505 109.254 108.800 -0.085 0.000 2.404 225 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.215 225 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.215 225 G C 1.721 176.597 174.900 -0.040 0.000 1.174 225 G CA 0.682 45.749 45.100 -0.055 0.000 0.780 225 G HN 0.133 nan 8.290 nan 0.000 0.537 226 V N 0.318 120.198 119.914 -0.057 0.000 2.379 226 V HA -0.119 4.000 4.120 -0.001 0.000 0.245 226 V C 3.013 179.082 176.094 -0.040 0.000 1.044 226 V CA 1.207 63.484 62.300 -0.037 0.000 1.036 226 V CB -0.112 31.686 31.823 -0.043 0.000 0.664 226 V HN 0.227 nan 8.190 nan 0.000 0.453 227 V N 0.036 119.921 119.914 -0.049 0.000 2.287 227 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 227 V C 2.580 178.659 176.094 -0.025 0.000 1.053 227 V CA 2.476 64.755 62.300 -0.036 0.000 1.027 227 V CB -0.701 31.100 31.823 -0.036 0.000 0.646 227 V HN 0.572 nan 8.190 nan 0.000 0.447 228 S N 0.113 115.797 115.700 -0.025 0.000 2.382 228 S HA -0.168 4.302 4.470 -0.001 0.000 0.228 228 S C 2.141 176.734 174.600 -0.012 0.000 1.027 228 S CA 1.422 59.611 58.200 -0.017 0.000 0.991 228 S CB -0.441 62.750 63.200 -0.016 0.000 0.823 228 S HN 0.669 nan 8.310 nan 0.000 0.469 229 A N 1.160 123.973 122.820 -0.012 0.000 1.929 229 A HA 0.132 4.452 4.320 -0.001 0.000 0.216 229 A C 2.007 179.587 177.584 -0.008 0.000 1.176 229 A CA 1.319 53.353 52.037 -0.006 0.000 0.628 229 A CB -0.405 18.594 19.000 -0.001 0.000 0.816 229 A HN 0.686 nan 8.150 nan 0.000 0.444 230 I N -6.562 113.999 120.570 -0.015 0.000 4.655 230 I HA 0.570 4.739 4.170 -0.001 0.000 0.333 230 I C 0.629 176.740 176.117 -0.011 0.000 1.312 230 I CA 0.258 61.548 61.300 -0.015 0.000 1.270 230 I CB 0.770 38.751 38.000 -0.032 0.000 1.318 230 I HN 0.464 nan 8.210 nan 0.000 0.456 231 G N 1.619 110.412 108.800 -0.012 0.000 3.069 231 G HA2 0.132 4.092 3.960 -0.001 0.000 0.686 231 G HA3 0.132 4.092 3.960 -0.001 0.000 0.686 231 G C 0.415 175.315 174.900 -0.000 0.000 1.161 231 G CA -0.323 44.773 45.100 -0.006 0.000 0.804 231 G HN 0.568 nan 8.290 nan 0.000 0.608 232 A N 1.528 124.349 122.820 0.002 0.000 1.948 232 A HA 0.061 4.381 4.320 -0.001 0.000 0.220 232 A C 2.769 180.380 177.584 0.044 0.000 1.177 232 A CA 3.109 55.153 52.037 0.012 0.000 0.636 232 A CB -0.639 18.369 19.000 0.013 0.000 0.815 232 A HN 2.342 nan 8.150 nan 0.000 0.449 233 S N -0.619 115.111 115.700 0.050 0.000 2.507 233 S HA -0.032 4.437 4.470 -0.001 0.000 0.235 233 S C 1.281 176.039 174.600 0.264 0.000 0.988 233 S CA 1.171 59.428 58.200 0.094 0.000 0.944 233 S CB -0.197 62.992 63.200 -0.019 0.000 0.762 233 S HN 0.630 nan 8.310 nan 0.000 0.526 234 K N 0.877 121.385 120.400 0.181 0.000 2.397 234 K HA 0.338 4.658 4.320 -0.001 0.000 0.202 234 K C -0.891 175.670 176.600 -0.064 0.000 1.022 234 K CA -0.052 56.322 56.287 0.144 0.000 1.141 234 K CB 0.925 33.441 32.500 0.026 0.000 0.857 234 K HN 0.203 nan 8.250 nan 0.000 0.514 235 V N 1.054 121.003 119.914 0.057 0.000 2.443 235 V HA 0.385 4.505 4.120 -0.001 0.000 0.293 235 V C 0.234 176.290 176.094 -0.064 0.000 1.021 235 V CA -1.044 61.235 62.300 -0.035 0.000 0.848 235 V CB 1.522 33.308 31.823 -0.062 0.000 0.998 235 V HN 0.268 nan 8.190 nan 0.000 0.424 236 G N 3.215 111.916 108.800 -0.164 0.000 2.437 236 G HA2 0.657 4.617 3.960 -0.001 0.000 0.319 236 G HA3 0.657 4.617 3.960 -0.001 0.000 0.319 236 G C -1.092 173.591 174.900 -0.363 0.000 1.158 236 G CA -0.521 44.096 45.100 -0.805 0.000 0.899 236 G HN 0.554 nan 8.290 nan 0.000 0.502 237 V N 0.925 120.641 119.914 -0.330 0.000 2.588 237 V HA 0.551 4.671 4.120 -0.001 0.000 0.304 237 V C -0.024 176.037 176.094 -0.056 0.000 1.042 237 V CA -0.886 61.329 62.300 -0.143 0.000 0.877 237 V CB 1.771 33.501 31.823 -0.155 0.000 0.996 237 V HN 0.801 nan 8.190 nan 0.000 0.425 238 R N 3.155 123.638 120.500 -0.027 0.000 2.445 238 R HA 0.852 5.191 4.340 -0.001 0.000 0.308 238 R C -1.072 175.204 176.300 -0.040 0.000 0.961 238 R CA -0.339 55.725 56.100 -0.060 0.000 0.862 238 R CB 1.913 32.056 30.300 -0.262 0.000 1.144 238 R HN 0.716 nan 8.270 nan 0.000 0.447 239 V N 0.047 119.941 119.914 -0.034 0.000 3.160 239 V HA 0.743 4.863 4.120 -0.001 0.000 0.310 239 V C -0.855 175.271 176.094 0.053 0.000 1.181 239 V CA -0.736 61.578 62.300 0.024 0.000 1.047 239 V CB 2.233 34.074 31.823 0.030 0.000 1.068 239 V HN 0.839 nan 8.190 nan 0.000 0.441 240 S N -0.537 115.232 115.700 0.115 0.000 2.488 240 S HA 0.490 4.959 4.470 -0.001 0.000 0.151 240 S C -2.288 172.392 174.600 0.133 0.000 1.401 240 S CA -0.676 57.621 58.200 0.162 0.000 1.221 240 S CB 1.215 64.602 63.200 0.311 0.000 1.407 240 S HN 0.661 nan 8.310 nan 0.000 0.406 241 P HA 0.085 nan 4.420 nan 0.000 0.220 241 P C 0.942 178.292 177.300 0.084 0.000 1.148 241 P CA 1.155 64.310 63.100 0.091 0.000 0.803 241 P CB 0.027 31.779 31.700 0.087 0.000 0.782 242 A N -0.951 121.923 122.820 0.090 0.000 2.574 242 A HA 0.282 4.602 4.320 -0.001 0.000 0.283 242 A C 0.456 178.086 177.584 0.077 0.000 1.270 242 A CA -0.160 51.924 52.037 0.078 0.000 0.945 242 A CB -0.253 18.793 19.000 0.076 0.000 1.127 242 A HN -0.013 nan 8.150 nan 0.000 0.522 243 I N 1.657 122.277 120.570 0.084 0.000 2.339 243 I HA 0.152 4.321 4.170 -0.001 0.000 0.290 243 I C 0.148 176.306 176.117 0.068 0.000 0.994 243 I CA -0.252 61.089 61.300 0.068 0.000 1.191 243 I CB 1.634 39.663 38.000 0.048 0.000 1.343 243 I HN 0.408 nan 8.210 nan 0.000 0.458 244 D N 5.229 125.679 120.400 0.083 0.000 2.328 244 D HA -0.104 4.535 4.640 -0.001 0.000 0.226 244 D C 0.802 177.132 176.300 0.050 0.000 1.066 244 D CA -0.044 54.008 54.000 0.086 0.000 0.861 244 D CB -0.253 40.630 40.800 0.138 0.000 0.912 244 D HN 0.516 nan 8.370 nan 0.000 0.521 245 H N 1.725 120.701 119.070 -0.156 0.000 3.140 245 H HA -0.093 4.462 4.556 -0.001 0.000 0.316 245 H C 0.933 175.741 175.328 -0.866 0.000 0.986 245 H CA 0.423 56.160 56.048 -0.519 0.000 1.397 245 H CB 0.388 29.937 29.762 -0.356 0.000 1.377 245 H HN 0.118 nan 8.280 nan 0.000 0.585 246 L N 5.249 125.170 121.223 -2.170 0.000 3.678 246 L HA -0.324 4.016 4.340 -0.001 0.000 0.425 246 L C -0.044 176.283 176.870 -0.905 0.000 1.240 246 L CA 0.758 54.514 54.840 -1.806 0.000 0.876 246 L CB -1.434 39.829 42.059 -1.327 0.000 1.766 246 L HN 0.897 nan 8.230 nan 0.000 0.917 247 D N -2.342 117.726 120.400 -0.552 0.000 2.945 247 D HA -0.205 4.434 4.640 -0.001 0.000 0.225 247 D C 0.877 177.097 176.300 -0.134 0.000 1.158 247 D CA 1.435 55.359 54.000 -0.127 0.000 0.805 247 D CB -0.775 39.995 40.800 -0.051 0.000 1.098 247 D HN 0.738 nan 8.370 nan 0.000 0.426 248 A N 0.707 123.425 122.820 -0.170 0.000 3.168 248 A HA 0.463 4.782 4.320 -0.001 0.000 0.260 248 A C 1.008 178.576 177.584 -0.026 0.000 1.598 248 A CA 0.242 52.214 52.037 -0.109 0.000 1.285 248 A CB -0.247 18.677 19.000 -0.127 0.000 1.149 248 A HN 0.216 nan 8.150 nan 0.000 0.630 249 T N -2.176 112.373 114.554 -0.008 0.000 2.927 249 T HA 0.639 4.988 4.350 -0.001 0.000 0.281 249 T C -0.721 173.991 174.700 0.019 0.000 0.998 249 T CA -0.611 61.502 62.100 0.021 0.000 1.019 249 T CB 1.847 70.735 68.868 0.032 0.000 1.061 249 T HN 0.352 nan 8.240 nan 0.000 0.518 250 D N -1.101 119.317 120.400 0.030 0.000 2.732 250 D HA 0.415 5.055 4.640 -0.001 0.000 0.229 250 D C 1.161 177.480 176.300 0.031 0.000 1.152 250 D CA -0.492 53.526 54.000 0.030 0.000 0.854 250 D CB 1.932 42.755 40.800 0.038 0.000 1.590 250 D HN 0.504 nan 8.370 nan 0.000 0.468 251 S N 1.944 117.660 115.700 0.027 0.000 2.419 251 S HA -0.098 4.372 4.470 -0.001 0.000 0.233 251 S C 0.638 175.255 174.600 0.028 0.000 1.016 251 S CA 0.694 58.910 58.200 0.026 0.000 0.974 251 S CB 0.020 63.233 63.200 0.021 0.000 0.786 251 S HN 0.537 nan 8.310 nan 0.000 0.492 252 D N 0.785 121.204 120.400 0.032 0.000 2.472 252 D HA 0.399 5.039 4.640 -0.001 0.000 0.248 252 D C -2.503 173.821 176.300 0.040 0.000 1.271 252 D CA -2.159 51.861 54.000 0.034 0.000 0.888 252 D CB 1.381 42.199 40.800 0.030 0.000 1.337 252 D HN -0.124 nan 8.370 nan 0.000 0.526 253 P HA -0.155 nan 4.420 nan 0.000 0.216 253 P C 1.604 178.938 177.300 0.057 0.000 1.150 253 P CA 0.401 63.534 63.100 0.054 0.000 0.843 253 P CB 0.360 32.094 31.700 0.058 0.000 0.787 254 L N -0.578 120.675 121.223 0.051 0.000 2.017 254 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 254 L C 2.089 178.989 176.870 0.050 0.000 1.073 254 L CA 2.121 56.991 54.840 0.051 0.000 0.745 254 L CB -1.441 40.643 42.059 0.041 0.000 0.894 254 L HN -0.134 nan 8.230 nan 0.000 0.432 255 S N -0.708 115.018 115.700 0.043 0.000 2.406 255 S HA -0.072 4.397 4.470 -0.001 0.000 0.228 255 S C 1.749 176.376 174.600 0.045 0.000 1.020 255 S CA 1.021 59.245 58.200 0.040 0.000 0.965 255 S CB -0.393 62.827 63.200 0.033 0.000 0.798 255 S HN 0.429 nan 8.310 nan 0.000 0.488 256 L N 2.450 123.703 121.223 0.049 0.000 2.017 256 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 256 L C 2.228 179.132 176.870 0.058 0.000 1.073 256 L CA 2.081 56.953 54.840 0.053 0.000 0.745 256 L CB -1.400 40.693 42.059 0.057 0.000 0.894 256 L HN 0.288 nan 8.230 nan 0.000 0.432 257 G N -0.480 108.359 108.800 0.065 0.000 2.422 257 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 257 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 257 G C 1.597 176.541 174.900 0.073 0.000 1.146 257 G CA 1.082 46.227 45.100 0.075 0.000 0.769 257 G HN 0.449 nan 8.290 nan 0.000 0.547 258 L N 0.452 121.715 121.223 0.066 0.000 2.156 258 L HA 0.071 4.410 4.340 -0.001 0.000 0.208 258 L C 3.324 180.229 176.870 0.057 0.000 1.095 258 L CA 0.692 55.570 54.840 0.064 0.000 0.770 258 L CB -0.279 41.812 42.059 0.053 0.000 0.914 258 L HN 0.297 nan 8.230 nan 0.000 0.439 259 A N -0.150 122.699 122.820 0.049 0.000 1.898 259 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 259 A C 2.342 179.950 177.584 0.039 0.000 1.181 259 A CA 1.531 53.593 52.037 0.042 0.000 0.620 259 A CB -0.710 18.314 19.000 0.039 0.000 0.819 259 A HN 0.151 nan 8.150 nan 0.000 0.442 260 V N -0.378 119.560 119.914 0.039 0.000 2.261 260 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 260 V C 2.583 178.689 176.094 0.020 0.000 1.047 260 V CA 2.084 64.397 62.300 0.022 0.000 1.015 260 V CB -0.905 30.929 31.823 0.018 0.000 0.642 260 V HN 0.358 nan 8.190 nan 0.000 0.446 261 V N 0.880 120.819 119.914 0.043 0.000 2.282 261 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 261 V C 2.620 178.788 176.094 0.123 0.000 1.057 261 V CA 2.405 64.757 62.300 0.086 0.000 1.032 261 V CB -1.442 30.465 31.823 0.140 0.000 0.645 261 V HN 0.645 nan 8.190 nan 0.000 0.447 262 G N -1.027 107.825 108.800 0.087 0.000 2.418 262 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.217 262 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.217 262 G C 1.588 176.524 174.900 0.061 0.000 1.158 262 G CA 1.088 46.232 45.100 0.073 0.000 0.771 262 G HN 0.387 nan 8.290 nan 0.000 0.545 263 M N 0.326 119.953 119.600 0.044 0.000 2.175 263 M HA 0.104 4.584 4.480 -0.001 0.000 0.264 263 M C 2.375 178.695 176.300 0.033 0.000 1.063 263 M CA 1.214 56.529 55.300 0.025 0.000 1.119 263 M CB -0.472 32.132 32.600 0.007 0.000 1.377 263 M HN 0.245 nan 8.290 nan 0.000 0.415 264 L N 0.149 121.403 121.223 0.051 0.000 2.109 264 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 264 L C 2.128 179.095 176.870 0.162 0.000 1.086 264 L CA 0.769 55.658 54.840 0.082 0.000 0.760 264 L CB -1.085 40.998 42.059 0.039 0.000 0.910 264 L HN 0.287 nan 8.230 nan 0.000 0.437 265 N N 0.616 119.427 118.700 0.185 0.000 2.104 265 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 265 N C 1.767 177.318 175.510 0.068 0.000 1.024 265 N CA 1.332 54.461 53.050 0.132 0.000 0.853 265 N CB -0.173 38.379 38.487 0.109 0.000 1.008 265 N HN 0.321 nan 8.380 nan 0.000 0.424 266 K N 0.634 121.066 120.400 0.053 0.000 2.025 266 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 266 K C 2.030 178.643 176.600 0.021 0.000 1.049 266 K CA 0.720 57.023 56.287 0.027 0.000 0.933 266 K CB -0.230 32.281 32.500 0.019 0.000 0.714 266 K HN 0.059 nan 8.250 nan 0.000 0.438 267 L N 1.634 122.871 121.223 0.023 0.000 2.079 267 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 267 L C 2.071 178.952 176.870 0.018 0.000 1.081 267 L CA 1.679 56.527 54.840 0.012 0.000 0.752 267 L CB -0.332 41.729 42.059 0.003 0.000 0.896 267 L HN 0.266 nan 8.230 nan 0.000 0.433 268 Q N -0.519 119.304 119.800 0.037 0.000 2.167 268 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 268 Q C 2.084 178.090 176.000 0.009 0.000 0.970 268 Q CA 1.206 57.027 55.803 0.030 0.000 0.855 268 Q CB -0.412 28.354 28.738 0.046 0.000 0.911 268 Q HN 0.733 nan 8.270 nan 0.000 0.438 269 G N -0.147 108.658 108.800 0.008 0.000 2.408 269 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.215 269 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.215 269 G C 1.274 176.172 174.900 -0.003 0.000 1.156 269 G CA 0.260 45.360 45.100 -0.001 0.000 0.793 269 G HN 0.203 nan 8.290 nan 0.000 0.535 270 V N 0.757 120.670 119.914 -0.001 0.000 3.541 270 V HA 0.054 4.173 4.120 -0.001 0.000 0.272 270 V C 1.523 177.613 176.094 -0.007 0.000 1.215 270 V CA 1.757 64.054 62.300 -0.005 0.000 1.176 270 V CB -0.462 31.357 31.823 -0.005 0.000 0.854 270 V HN 0.538 nan 8.190 nan 0.000 0.496 271 N N -1.629 117.068 118.700 -0.006 0.000 1.921 271 N HA 0.209 4.948 4.740 -0.001 0.000 0.237 271 N C 1.217 176.722 175.510 -0.008 0.000 1.352 271 N CA 0.947 53.992 53.050 -0.007 0.000 0.805 271 N CB 1.209 39.693 38.487 -0.006 0.000 1.159 271 N HN 0.212 nan 8.380 nan 0.000 0.473 272 G N -0.032 108.763 108.800 -0.009 0.000 2.241 272 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.244 272 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.244 272 G C -0.012 174.879 174.900 -0.015 0.000 0.998 272 G CA 0.479 45.572 45.100 -0.013 0.000 0.621 272 G HN 0.560 nan 8.290 nan 0.000 0.519 273 S N -0.282 115.412 115.700 -0.010 0.000 2.536 273 S HA 0.681 5.151 4.470 -0.001 0.000 0.298 273 S C -0.039 174.564 174.600 0.005 0.000 1.083 273 S CA -0.361 57.832 58.200 -0.010 0.000 0.995 273 S CB 1.391 64.583 63.200 -0.014 0.000 1.058 273 S HN 0.437 nan 8.310 nan 0.000 0.488 274 K N 2.640 123.043 120.400 0.004 0.000 2.436 274 K HA 0.277 4.596 4.320 -0.001 0.000 0.275 274 K C -0.140 176.497 176.600 0.063 0.000 0.999 274 K CA 0.014 56.321 56.287 0.033 0.000 0.980 274 K CB 0.203 32.713 32.500 0.017 0.000 0.919 274 K HN 0.564 nan 8.250 nan 0.000 0.484 275 L N 2.429 123.715 121.223 0.105 0.000 2.483 275 L HA -0.105 4.235 4.340 -0.001 0.000 0.277 275 L C 1.632 178.578 176.870 0.127 0.000 1.248 275 L CA 0.182 55.079 54.840 0.095 0.000 0.825 275 L CB 0.301 42.410 42.059 0.083 0.000 1.096 275 L HN 0.861 nan 8.230 nan 0.000 0.512 276 A N 1.946 124.841 122.820 0.125 0.000 1.908 276 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 276 A C 0.312 178.043 177.584 0.245 0.000 1.181 276 A CA 1.885 54.060 52.037 0.229 0.000 0.627 276 A CB -0.394 18.855 19.000 0.416 0.000 0.818 276 A HN 0.778 nan 8.150 nan 0.000 0.445 277 Y N -5.542 114.825 120.300 0.112 0.000 2.765 277 Y HA 0.569 5.119 4.550 -0.000 0.000 0.350 277 Y C -1.402 174.479 175.900 -0.033 0.000 1.196 277 Y CA -1.909 56.225 58.100 0.057 0.000 1.119 277 Y CB 0.284 38.662 38.460 -0.137 0.000 1.368 277 Y HN 0.126 nan 8.280 nan 0.000 0.463 278 L N 2.635 123.871 121.223 0.021 0.000 2.282 278 L HA 0.543 4.883 4.340 -0.001 0.000 0.288 278 L C -1.105 175.683 176.870 -0.135 0.000 1.033 278 L CA -0.322 54.376 54.840 -0.236 0.000 0.807 278 L CB 0.990 42.662 42.059 -0.645 0.000 1.209 278 L HN 0.879 nan 8.230 nan 0.000 0.423 279 H N 4.112 123.103 119.070 -0.132 0.000 2.551 279 H HA 0.693 5.248 4.556 -0.001 0.000 0.321 279 H C -1.477 173.689 175.328 -0.271 0.000 1.028 279 H CA -0.856 55.076 56.048 -0.193 0.000 1.215 279 H CB 1.266 31.062 29.762 0.057 0.000 1.414 279 H HN 0.499 nan 8.280 nan 0.000 0.480 280 V N 4.942 124.775 119.914 -0.135 0.000 2.531 280 V HA 0.164 4.284 4.120 -0.001 0.000 0.301 280 V C 0.183 176.325 176.094 0.081 0.000 1.034 280 V CA -0.887 61.385 62.300 -0.045 0.000 0.865 280 V CB 1.827 33.627 31.823 -0.039 0.000 0.995 280 V HN 0.838 nan 8.190 nan 0.000 0.424 281 T N 5.167 119.790 114.554 0.115 0.000 2.851 281 T HA 0.226 4.575 4.350 -0.001 0.000 0.298 281 T C 0.020 174.813 174.700 0.155 0.000 0.977 281 T CA -0.219 61.978 62.100 0.163 0.000 1.126 281 T CB 0.400 69.419 68.868 0.252 0.000 0.916 281 T HN 0.650 nan 8.240 nan 0.000 0.529 282 Q N 3.704 123.599 119.800 0.157 0.000 2.259 282 Q HA 0.281 4.620 4.340 -0.001 0.000 0.249 282 Q C -2.277 173.767 176.000 0.073 0.000 0.914 282 Q CA -2.053 53.821 55.803 0.118 0.000 0.904 282 Q CB 0.641 29.433 28.738 0.090 0.000 1.213 282 Q HN 0.412 nan 8.270 nan 0.000 0.428 283 P HA 0.281 nan 4.420 nan 0.000 0.275 283 P C -0.662 176.651 177.300 0.022 0.000 1.227 283 P CA -0.112 63.013 63.100 0.040 0.000 0.781 283 P CB 1.076 32.805 31.700 0.050 0.000 0.906 301 E N 0.609 120.816 120.200 0.012 0.000 2.171 301 E HA -0.158 4.192 4.350 -0.001 0.000 0.197 301 E C 2.366 178.980 176.600 0.024 0.000 0.997 301 E CA 1.966 58.377 56.400 0.018 0.000 0.810 301 E CB -0.111 29.602 29.700 0.021 0.000 0.738 301 E HN 0.668 nan 8.360 nan 0.000 0.467 302 E N 1.058 121.273 120.200 0.024 0.000 2.058 302 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 302 E C 1.996 178.620 176.600 0.041 0.000 0.997 302 E CA 1.468 57.888 56.400 0.034 0.000 0.801 302 E CB -0.738 nan 29.700 nan 0.000 0.746 302 E HN 0.356 nan 8.360 nan 0.000 0.450 303 A N 0.446 123.282 122.820 0.027 0.000 2.014 303 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 303 A C 2.221 179.820 177.584 0.025 0.000 1.163 303 A CA 1.542 53.597 52.037 0.031 0.000 0.652 303 A CB -0.053 18.955 19.000 0.013 0.000 0.808 303 A HN 0.295 nan 8.150 nan 0.000 0.449 304 K N -0.547 119.865 120.400 0.019 0.000 2.057 304 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 304 K C 1.895 178.508 176.600 0.021 0.000 1.049 304 K CA 1.356 57.651 56.287 0.014 0.000 0.931 304 K CB -0.593 31.915 32.500 0.013 0.000 0.714 304 K HN 0.474 nan 8.250 nan 0.000 0.440 305 L N 1.145 122.391 121.223 0.038 0.000 2.046 305 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 305 L C 2.148 179.060 176.870 0.070 0.000 1.077 305 L CA 1.652 56.525 54.840 0.055 0.000 0.747 305 L CB -0.467 41.633 42.059 0.068 0.000 0.896 305 L HN 0.078 nan 8.230 nan 0.000 0.432 306 M N -0.560 119.091 119.600 0.086 0.000 2.132 306 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 306 M C 2.237 178.506 176.300 -0.052 0.000 1.065 306 M CA 1.601 56.974 55.300 0.122 0.000 1.122 306 M CB -1.031 31.679 32.600 0.183 0.000 1.365 306 M HN 0.285 nan 8.290 nan 0.000 0.411 307 K N -0.253 120.114 120.400 -0.054 0.000 2.057 307 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 307 K C 2.206 178.732 176.600 -0.124 0.000 1.050 307 K CA 1.544 57.763 56.287 -0.114 0.000 0.935 307 K CB -0.115 32.353 32.500 -0.055 0.000 0.715 307 K HN 0.204 nan 8.250 nan 0.000 0.439 308 S N 1.650 117.316 115.700 -0.056 0.000 2.359 308 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 308 S C 1.965 176.547 174.600 -0.031 0.000 1.035 308 S CA 1.116 59.298 58.200 -0.030 0.000 1.018 308 S CB -0.275 62.929 63.200 0.006 0.000 0.876 308 S HN 0.198 nan 8.310 nan 0.000 0.448 309 L N 1.042 122.257 121.223 -0.013 0.000 2.056 309 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 309 L C 2.874 179.720 176.870 -0.040 0.000 1.078 309 L CA 1.071 55.949 54.840 0.064 0.000 0.749 309 L CB -0.544 41.653 42.059 0.231 0.000 0.901 309 L HN 0.231 nan 8.230 nan 0.000 0.433 310 R N 0.698 120.911 120.500 -0.478 0.000 2.092 310 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 310 R C 2.062 178.220 176.300 -0.238 0.000 1.119 310 R CA 1.514 57.148 56.100 -0.778 0.000 0.970 310 R CB -0.257 29.260 30.300 -1.306 0.000 0.864 310 R HN 0.358 nan 8.270 nan 0.000 0.440 311 M N -0.383 119.118 119.600 -0.164 0.000 2.156 311 M HA -0.058 4.422 4.480 -0.001 0.000 0.264 311 M C 2.349 178.633 176.300 -0.026 0.000 1.067 311 M CA 1.709 56.959 55.300 -0.082 0.000 1.131 311 M CB -0.243 32.319 32.600 -0.063 0.000 1.368 311 M HN 0.191 nan 8.290 nan 0.000 0.416 312 A N -0.616 122.212 122.820 0.013 0.000 1.969 312 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 312 A C 0.855 178.514 177.584 0.125 0.000 1.169 312 A CA 0.800 52.874 52.037 0.063 0.000 0.635 312 A CB -0.557 18.493 19.000 0.082 0.000 0.810 312 A HN 0.480 nan 8.150 nan 0.000 0.445 313 Y N 1.074 121.392 120.300 0.029 0.000 2.336 313 Y HA 0.442 4.991 4.550 -0.002 0.000 0.335 313 Y C -0.042 175.894 175.900 0.060 0.000 1.046 313 Y CA -1.919 56.228 58.100 0.077 0.000 1.198 313 Y CB 0.180 38.747 38.460 0.179 0.000 1.182 313 Y HN 0.212 nan 8.280 nan 0.000 0.502 314 N N 4.237 122.586 118.700 -0.585 0.000 2.719 314 N HA 0.509 5.248 4.740 -0.001 0.000 0.243 314 N C -0.441 174.521 175.510 -0.914 0.000 1.104 314 N CA 0.727 53.447 53.050 -0.550 0.000 0.981 314 N CB -0.096 38.232 38.487 -0.265 0.000 1.290 314 N HN 0.991 nan 8.380 nan 0.000 0.513 315 G N 0.027 108.343 108.800 -0.808 0.000 2.327 315 G HA2 0.052 4.012 3.960 -0.001 0.000 0.291 315 G HA3 0.052 4.012 3.960 -0.001 0.000 0.291 315 G C -1.248 173.657 174.900 0.008 0.000 1.290 315 G CA -0.890 43.919 45.100 -0.485 0.000 0.857 315 G HN 0.169 nan 8.290 nan 0.000 0.520 316 T N 0.806 115.521 114.554 0.268 0.000 2.834 316 T HA 0.445 4.794 4.350 -0.001 0.000 0.298 316 T C -0.872 174.074 174.700 0.410 0.000 0.966 316 T CA 0.668 62.958 62.100 0.316 0.000 1.141 316 T CB 0.288 69.335 68.868 0.297 0.000 0.905 316 T HN 0.489 nan 8.240 nan 0.000 0.535 317 F N 4.239 124.239 119.950 0.083 0.000 2.467 317 F HA 0.609 5.135 4.527 -0.002 0.000 0.336 317 F C -0.250 175.464 175.800 -0.143 0.000 1.123 317 F CA -1.127 56.905 58.000 0.053 0.000 0.964 317 F CB 1.359 40.406 39.000 0.079 0.000 1.136 317 F HN 0.391 nan 8.300 nan 0.000 0.447 318 M N 6.717 125.968 119.600 -0.581 0.000 2.125 318 M HA 0.402 4.881 4.480 -0.001 0.000 0.321 318 M C -1.095 174.796 176.300 -0.681 0.000 0.983 318 M CA -0.364 54.544 55.300 -0.653 0.000 0.934 318 M CB 1.006 33.035 32.600 -0.951 0.000 1.542 318 M HN 0.677 nan 8.290 nan 0.000 0.424 319 S N 3.156 118.600 115.700 -0.427 0.000 2.651 319 S HA 0.842 5.311 4.470 -0.001 0.000 0.291 319 S C -0.515 173.905 174.600 -0.299 0.000 1.141 319 S CA -0.663 57.404 58.200 -0.222 0.000 1.027 319 S CB 2.051 65.317 63.200 0.112 0.000 1.043 319 S HN 0.708 nan 8.310 nan 0.000 0.530 320 S N -0.150 115.580 115.700 0.051 0.000 2.550 320 S HA 0.780 5.250 4.470 -0.001 0.000 0.270 320 S C -0.554 174.227 174.600 0.301 0.000 1.145 320 S CA 0.210 58.481 58.200 0.117 0.000 0.852 320 S CB 1.072 64.383 63.200 0.184 0.000 1.119 320 S HN 2.460 nan 8.310 nan 0.000 0.465 321 G N 1.036 109.992 108.800 0.259 0.000 3.373 321 G HA2 0.440 4.399 3.960 -0.001 0.000 0.685 321 G HA3 0.440 4.399 3.960 -0.001 0.000 0.685 321 G C 0.923 175.864 174.900 0.068 0.000 1.166 321 G CA 0.409 45.594 45.100 0.141 0.000 1.063 321 G HN 2.125 nan 8.290 nan 0.000 0.481 322 G N 0.356 109.184 108.800 0.047 0.000 2.168 322 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.263 322 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.263 322 G C 0.602 175.465 174.900 -0.061 0.000 0.977 322 G CA 0.772 45.866 45.100 -0.011 0.000 0.659 322 G HN 1.537 nan 8.290 nan 0.000 0.533 323 F N 2.011 121.939 119.950 -0.037 0.000 2.471 323 F HA 0.374 4.900 4.527 -0.001 0.000 0.353 323 F C 1.343 177.294 175.800 0.252 0.000 1.113 323 F CA 0.486 58.476 58.000 -0.017 0.000 1.262 323 F CB 0.560 39.368 39.000 -0.320 0.000 1.146 323 F HN 0.464 nan 8.300 nan 0.000 0.578 324 N N 1.340 120.278 118.700 0.396 0.000 2.906 324 N HA 0.320 5.059 4.740 -0.001 0.000 0.327 324 N C 0.614 176.172 175.510 0.079 0.000 1.344 324 N CA -0.927 52.327 53.050 0.339 0.000 0.823 324 N CB 1.304 39.878 38.487 0.145 0.000 1.351 324 N HN 0.528 nan 8.380 nan 0.000 0.604 325 K N 0.328 120.404 120.400 -0.540 0.000 2.009 325 K HA -0.253 4.067 4.320 -0.001 0.000 0.210 325 K C 1.807 178.216 176.600 -0.318 0.000 1.049 325 K CA 1.722 57.434 56.287 -0.958 0.000 0.929 325 K CB -0.190 31.633 32.500 -1.129 0.000 0.714 325 K HN 0.652 nan 8.250 nan 0.000 0.440 326 E N 0.474 120.574 120.200 -0.167 0.000 2.058 326 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 326 E C 2.132 178.729 176.600 -0.005 0.000 0.997 326 E CA 1.446 57.804 56.400 -0.070 0.000 0.801 326 E CB -0.082 29.593 29.700 -0.041 0.000 0.746 326 E HN 0.378 nan 8.360 nan 0.000 0.450 327 L N -0.084 121.166 121.223 0.045 0.000 2.141 327 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 327 L C 2.584 179.648 176.870 0.324 0.000 1.094 327 L CA 1.042 55.949 54.840 0.113 0.000 0.763 327 L CB -0.493 41.545 42.059 -0.035 0.000 0.908 327 L HN 0.260 nan 8.230 nan 0.000 0.437 328 G N -0.369 108.632 108.800 0.334 0.000 2.404 328 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.215 328 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.215 328 G C 1.622 176.528 174.900 0.010 0.000 1.174 328 G CA 0.410 45.620 45.100 0.184 0.000 0.780 328 G HN 0.067 nan 8.290 nan 0.000 0.537 329 M N 1.257 120.829 119.600 -0.047 0.000 2.117 329 M HA -0.116 4.364 4.480 -0.001 0.000 0.262 329 M C 2.792 179.080 176.300 -0.020 0.000 1.065 329 M CA 1.720 56.975 55.300 -0.075 0.000 1.114 329 M CB -1.177 31.382 32.600 -0.068 0.000 1.361 329 M HN 0.608 nan 8.290 nan 0.000 0.408 330 Q N -0.109 119.701 119.800 0.017 0.000 2.172 330 Q HA -0.007 4.332 4.340 -0.001 0.000 0.200 330 Q C 1.950 177.976 176.000 0.043 0.000 0.964 330 Q CA 1.468 57.287 55.803 0.026 0.000 0.855 330 Q CB -0.496 28.258 28.738 0.027 0.000 0.918 330 Q HN 0.393 nan 8.270 nan 0.000 0.444 331 A N 1.348 124.220 122.820 0.087 0.000 1.902 331 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 331 A C 2.332 179.924 177.584 0.013 0.000 1.181 331 A CA 1.565 53.658 52.037 0.094 0.000 0.623 331 A CB -0.741 18.366 19.000 0.178 0.000 0.818 331 A HN 0.240 nan 8.150 nan 0.000 0.443 332 V N -0.144 119.753 119.914 -0.028 0.000 2.270 332 V HA -0.312 3.808 4.120 -0.001 0.000 0.245 332 V C 2.630 178.710 176.094 -0.023 0.000 1.043 332 V CA 2.194 64.463 62.300 -0.051 0.000 1.014 332 V CB -1.094 30.676 31.823 -0.087 0.000 0.645 332 V HN 0.625 nan 8.190 nan 0.000 0.447 333 Q N -0.025 119.766 119.800 -0.014 0.000 2.077 333 Q HA -0.282 4.058 4.340 -0.001 0.000 0.206 333 Q C 2.044 178.044 176.000 0.000 0.000 0.989 333 Q CA 1.941 57.742 55.803 -0.003 0.000 0.853 333 Q CB -0.204 28.535 28.738 0.002 0.000 0.907 333 Q HN 0.704 nan 8.270 nan 0.000 0.418 334 Q N -0.838 118.963 119.800 0.002 0.000 2.322 334 Q HA 0.144 4.484 4.340 -0.001 0.000 0.203 334 Q C 0.642 176.637 176.000 -0.009 0.000 0.923 334 Q CA 0.320 56.123 55.803 -0.000 0.000 0.949 334 Q CB 0.588 29.329 28.738 0.005 0.000 1.039 334 Q HN 0.512 nan 8.270 nan 0.000 0.496 335 G N 1.453 110.246 108.800 -0.012 0.000 2.203 335 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.263 335 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.263 335 G C 0.262 175.135 174.900 -0.045 0.000 1.012 335 G CA 0.601 45.687 45.100 -0.023 0.000 0.749 335 G HN 0.375 nan 8.290 nan 0.000 0.512 336 D N 0.039 120.421 120.400 -0.029 0.000 2.277 336 D HA 0.388 5.027 4.640 -0.001 0.000 0.208 336 D C 1.399 177.681 176.300 -0.031 0.000 0.962 336 D CA 1.623 55.596 54.000 -0.044 0.000 0.865 336 D CB 0.226 41.045 40.800 0.031 0.000 0.939 336 D HN 1.131 nan 8.370 nan 0.000 0.510 337 A N -0.030 122.800 122.820 0.017 0.000 2.604 337 A HA 0.329 4.648 4.320 -0.001 0.000 0.295 337 A C -0.227 177.331 177.584 -0.043 0.000 1.067 337 A CA -0.669 51.424 52.037 0.094 0.000 0.683 337 A CB 1.179 20.231 19.000 0.088 0.000 1.281 337 A HN -0.252 nan 8.150 nan 0.000 0.407 338 D N 0.140 120.479 120.400 -0.101 0.000 2.183 338 D HA 0.144 4.783 4.640 -0.001 0.000 0.205 338 D C 0.258 176.280 176.300 -0.464 0.000 0.962 338 D CA 1.411 55.195 54.000 -0.360 0.000 0.849 338 D CB 0.233 40.668 40.800 -0.609 0.000 0.978 338 D HN 0.432 nan 8.370 nan 0.000 0.488 339 L N 0.147 121.128 121.223 -0.404 0.000 2.424 339 L HA 0.449 4.789 4.340 -0.001 0.000 0.258 339 L C -1.163 175.457 176.870 -0.418 0.000 0.995 339 L CA -0.880 53.705 54.840 -0.424 0.000 0.821 339 L CB 3.364 45.093 42.059 -0.551 0.000 1.383 339 L HN -0.369 nan 8.230 nan 0.000 0.410 340 V N 0.526 120.212 119.914 -0.381 0.000 2.482 340 V HA 0.356 4.475 4.120 -0.001 0.000 0.295 340 V C -0.083 175.783 176.094 -0.381 0.000 1.026 340 V CA -0.642 61.323 62.300 -0.559 0.000 0.856 340 V CB 1.799 33.243 31.823 -0.631 0.000 1.001 340 V HN 0.858 nan 8.190 nan 0.000 0.424 341 S N 4.180 119.620 115.700 -0.434 0.000 2.586 341 S HA 0.764 5.233 4.470 -0.001 0.000 0.274 341 S C -1.085 173.350 174.600 -0.275 0.000 1.281 341 S CA -0.488 57.614 58.200 -0.163 0.000 1.035 341 S CB 0.907 64.078 63.200 -0.048 0.000 0.962 341 S HN 0.501 nan 8.310 nan 0.000 0.512 342 Y N 0.465 120.863 120.300 0.163 0.000 2.391 342 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 342 Y C 1.070 177.082 175.900 0.186 0.000 0.965 342 Y CA -0.601 57.611 58.100 0.188 0.000 1.067 342 Y CB 2.262 40.815 38.460 0.155 0.000 1.199 342 Y HN 0.896 nan 8.280 nan 0.000 0.450 343 G N 2.023 110.930 108.800 0.179 0.000 2.651 343 G HA2 0.021 3.980 3.960 -0.001 0.000 0.226 343 G HA3 0.021 3.980 3.960 -0.001 0.000 0.226 343 G C 1.212 176.077 174.900 -0.058 0.000 1.542 343 G CA -0.196 44.924 45.100 0.034 0.000 0.868 343 G HN 0.592 nan 8.290 nan 0.000 0.588 344 R N 0.085 120.460 120.500 -0.209 0.000 2.105 344 R HA 0.041 4.381 4.340 -0.001 0.000 0.239 344 R C 2.611 178.796 176.300 -0.191 0.000 1.135 344 R CA 0.975 56.792 56.100 -0.472 0.000 0.967 344 R CB -0.511 29.166 30.300 -1.039 0.000 0.861 344 R HN 0.280 nan 8.270 nan 0.000 0.442 345 L N -0.884 120.352 121.223 0.023 0.000 2.201 345 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 345 L C 1.949 178.746 176.870 -0.122 0.000 1.105 345 L CA 0.795 55.660 54.840 0.041 0.000 0.775 345 L CB -0.241 41.853 42.059 0.059 0.000 0.913 345 L HN 0.113 nan 8.230 nan 0.000 0.440 346 F N -0.021 119.830 119.950 -0.164 0.000 2.416 346 F HA -0.019 4.507 4.527 -0.001 0.000 0.296 346 F C 2.246 177.861 175.800 -0.309 0.000 1.099 346 F CA 0.511 58.362 58.000 -0.247 0.000 1.427 346 F CB -0.163 38.734 39.000 -0.172 0.000 1.079 346 F HN -0.095 nan 8.300 nan 0.000 0.536 347 I N -0.427 120.097 120.570 -0.076 0.000 2.151 347 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 347 I C 2.310 178.113 176.117 -0.522 0.000 1.080 347 I CA 1.701 62.889 61.300 -0.186 0.000 1.339 347 I CB -0.607 37.236 38.000 -0.262 0.000 1.039 347 I HN 0.088 nan 8.210 nan 0.000 0.409 348 A N -0.629 121.813 122.820 -0.630 0.000 2.238 348 A HA 0.104 4.423 4.320 -0.001 0.000 0.210 348 A C 0.636 177.873 177.584 -0.578 0.000 1.179 348 A CA 0.249 51.577 52.037 -1.181 0.000 0.827 348 A CB -0.036 18.665 19.000 -0.498 0.000 0.856 348 A HN 0.372 nan 8.150 nan 0.000 0.488 349 N N 0.274 118.741 118.700 -0.388 0.000 2.727 349 N HA 0.173 4.913 4.740 -0.001 0.000 0.252 349 N C -2.545 172.749 175.510 -0.359 0.000 1.283 349 N CA -1.013 51.823 53.050 -0.358 0.000 0.782 349 N CB 1.758 40.005 38.487 -0.400 0.000 1.199 349 N HN 0.062 nan 8.380 nan 0.000 0.520 350 P HA -0.133 nan 4.420 nan 0.000 0.215 350 P C 0.277 177.378 177.300 -0.332 0.000 1.153 350 P CA 1.511 64.337 63.100 -0.457 0.000 0.853 350 P CB 0.168 31.327 31.700 -0.902 0.000 0.788 351 D N -0.437 119.669 120.400 -0.490 0.000 2.889 351 D HA 0.025 4.664 4.640 -0.001 0.000 0.243 351 D C 1.458 177.552 176.300 -0.343 0.000 1.270 351 D CA -0.589 53.276 54.000 -0.226 0.000 0.838 351 D CB -0.620 40.172 40.800 -0.014 0.000 1.040 351 D HN -0.016 nan 8.370 nan 0.000 0.480 352 L N 0.379 121.259 121.223 -0.572 0.000 2.043 352 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 352 L C 1.936 178.265 176.870 -0.903 0.000 1.075 352 L CA 1.547 55.797 54.840 -0.982 0.000 0.752 352 L CB -0.342 40.699 42.059 -1.696 0.000 0.891 352 L HN 0.061 nan 8.230 nan 0.000 0.432 353 V N -1.445 118.113 119.914 -0.594 0.000 2.295 353 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 353 V C 2.604 178.602 176.094 -0.161 0.000 1.049 353 V CA 1.867 63.958 62.300 -0.348 0.000 1.024 353 V CB -0.893 30.721 31.823 -0.347 0.000 0.648 353 V HN 0.480 nan 8.190 nan 0.000 0.447 354 S N -0.600 115.008 115.700 -0.155 0.000 2.365 354 S HA -0.240 4.229 4.470 -0.001 0.000 0.225 354 S C 2.152 176.687 174.600 -0.108 0.000 1.039 354 S CA 1.846 59.982 58.200 -0.108 0.000 1.033 354 S CB -0.309 62.860 63.200 -0.052 0.000 0.887 354 S HN 0.523 nan 8.310 nan 0.000 0.447 355 R N -0.140 120.268 120.500 -0.152 0.000 2.081 355 R HA -0.013 4.326 4.340 -0.001 0.000 0.235 355 R C 2.103 178.434 176.300 0.051 0.000 1.131 355 R CA 1.544 57.583 56.100 -0.102 0.000 0.960 355 R CB -0.451 29.729 30.300 -0.200 0.000 0.856 355 R HN 0.451 nan 8.270 nan 0.000 0.436 356 F N 0.768 120.650 119.950 -0.114 0.000 2.171 356 F HA -0.191 4.336 4.527 -0.001 0.000 0.300 356 F C 2.580 178.383 175.800 0.005 0.000 1.090 356 F CA 0.618 58.617 58.000 -0.002 0.000 1.293 356 F CB -0.037 38.996 39.000 0.055 0.000 1.013 356 F HN 0.033 nan 8.300 nan 0.000 0.486 357 K N 1.137 121.504 120.400 -0.056 0.000 2.097 357 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 357 K C 1.569 177.976 176.600 -0.321 0.000 1.049 357 K CA 1.318 57.216 56.287 -0.649 0.000 0.933 357 K CB -0.139 31.949 32.500 -0.686 0.000 0.717 357 K HN 0.409 nan 8.250 nan 0.000 0.442 358 I N -2.715 117.768 120.570 -0.145 0.000 3.941 358 I HA 0.121 4.290 4.170 -0.001 0.000 0.335 358 I C -0.944 175.155 176.117 -0.031 0.000 1.402 358 I CA -0.107 61.140 61.300 -0.088 0.000 1.112 358 I CB 0.252 38.210 38.000 -0.070 0.000 1.043 358 I HN 0.007 nan 8.210 nan 0.000 0.395 359 D N 2.533 122.937 120.400 0.008 0.000 2.751 359 D HA -0.146 4.494 4.640 -0.001 0.000 0.233 359 D C 0.851 177.169 176.300 0.030 0.000 1.149 359 D CA 1.131 55.153 54.000 0.037 0.000 0.682 359 D CB -1.066 39.744 40.800 0.017 0.000 1.068 359 D HN 0.716 nan 8.370 nan 0.000 0.429 360 G N -0.203 108.613 108.800 0.026 0.000 2.588 360 G HA2 0.274 4.233 3.960 -0.001 0.000 0.278 360 G HA3 0.274 4.233 3.960 -0.001 0.000 0.278 360 G C 0.434 175.348 174.900 0.023 0.000 1.307 360 G CA -0.465 44.643 45.100 0.013 0.000 1.016 360 G HN -0.009 nan 8.290 nan 0.000 0.503 361 E N -0.837 119.369 120.200 0.009 0.000 2.418 361 E HA 0.108 4.457 4.350 -0.001 0.000 0.261 361 E C -0.330 176.267 176.600 -0.005 0.000 1.070 361 E CA 0.416 56.821 56.400 0.008 0.000 0.931 361 E CB 1.127 30.830 29.700 0.005 0.000 0.954 361 E HN 0.175 nan 8.360 nan 0.000 0.439 362 L N 3.148 124.371 121.223 0.001 0.000 2.325 362 L HA 0.267 4.607 4.340 -0.001 0.000 0.281 362 L C 0.162 177.023 176.870 -0.014 0.000 1.004 362 L CA -0.990 53.837 54.840 -0.022 0.000 0.823 362 L CB 1.231 43.298 42.059 0.013 0.000 1.236 362 L HN 0.237 nan 8.230 nan 0.000 0.415 363 N N 2.749 121.437 118.700 -0.020 0.000 2.441 363 N HA 0.104 4.843 4.740 -0.001 0.000 0.251 363 N C -0.312 175.208 175.510 0.017 0.000 1.242 363 N CA 0.063 53.130 53.050 0.028 0.000 0.898 363 N CB 0.850 39.391 38.487 0.090 0.000 1.100 363 N HN 0.477 nan 8.380 nan 0.000 0.443 364 K N 1.332 121.749 120.400 0.029 0.000 2.174 364 K HA 0.159 4.478 4.320 -0.001 0.000 0.275 364 K C -0.377 176.276 176.600 0.088 0.000 1.015 364 K CA -0.477 55.770 56.287 -0.066 0.000 0.933 364 K CB 0.502 32.946 32.500 -0.093 0.000 1.025 364 K HN 0.481 nan 8.250 nan 0.000 0.463 365 Y N -0.198 120.194 120.300 0.152 0.000 2.309 365 Y HA 0.223 4.773 4.550 -0.001 0.000 0.327 365 Y C 0.072 176.146 175.900 0.289 0.000 1.172 365 Y CA -1.336 56.916 58.100 0.253 0.000 1.280 365 Y CB 0.298 38.940 38.460 0.302 0.000 1.234 365 Y HN 0.418 nan 8.280 nan 0.000 0.512 366 N N 2.806 121.838 118.700 0.554 0.000 2.527 366 N HA 0.146 4.885 4.740 -0.001 0.000 0.236 366 N C 0.903 176.412 175.510 -0.001 0.000 0.999 366 N CA -0.620 52.578 53.050 0.248 0.000 0.935 366 N CB 0.609 39.209 38.487 0.190 0.000 1.132 366 N HN 0.821 nan 8.380 nan 0.000 0.511 367 R N 3.105 123.359 120.500 -0.410 0.000 2.133 367 R HA -0.148 4.192 4.340 -0.001 0.000 0.247 367 R C 1.138 177.124 176.300 -0.524 0.000 1.151 367 R CA 1.794 57.200 56.100 -1.157 0.000 0.971 367 R CB 0.109 30.102 30.300 -0.512 0.000 0.866 367 R HN 0.506 nan 8.270 nan 0.000 0.447 368 K N -0.942 119.365 120.400 -0.156 0.000 2.281 368 K HA -0.089 4.230 4.320 -0.001 0.000 0.203 368 K C 1.161 177.811 176.600 0.083 0.000 1.046 368 K CA 1.684 57.974 56.287 0.004 0.000 0.938 368 K CB 0.120 32.635 32.500 0.025 0.000 0.737 368 K HN 0.454 nan 8.250 nan 0.000 0.458 369 T N -2.323 112.296 114.554 0.109 0.000 3.174 369 T HA 0.146 4.495 4.350 -0.001 0.000 0.269 369 T C 1.117 175.993 174.700 0.295 0.000 1.017 369 T CA -0.476 61.735 62.100 0.185 0.000 0.899 369 T CB -0.109 68.852 68.868 0.154 0.000 1.077 369 T HN -0.152 nan 8.240 nan 0.000 0.552 370 F N 1.953 121.926 119.950 0.038 0.000 2.091 370 F HA 0.028 4.554 4.527 -0.001 0.000 0.299 370 F C 1.308 176.886 175.800 -0.369 0.000 1.103 370 F CA 0.695 58.554 58.000 -0.235 0.000 1.228 370 F CB -0.736 37.995 39.000 -0.448 0.000 0.984 370 F HN 0.338 nan 8.300 nan 0.000 0.477 371 Y N -0.804 119.689 120.300 0.321 0.000 2.557 371 Y HA 0.176 4.725 4.550 -0.001 0.000 0.247 371 Y C 1.276 177.267 175.900 0.151 0.000 1.164 371 Y CA -0.507 57.728 58.100 0.226 0.000 1.218 371 Y CB -0.881 37.774 38.460 0.324 0.000 1.210 371 Y HN -0.145 nan 8.280 nan 0.000 0.529 372 T N -2.206 112.484 114.554 0.227 0.000 2.698 372 T HA 0.088 4.437 4.350 -0.001 0.000 0.295 372 T C 0.857 175.589 174.700 0.053 0.000 1.007 372 T CA -0.259 61.923 62.100 0.138 0.000 0.980 372 T CB 0.855 69.788 68.868 0.109 0.000 1.036 372 T HN 0.036 nan 8.240 nan 0.000 0.526 373 Q N -0.577 119.244 119.800 0.033 0.000 2.281 373 Q HA 0.259 4.598 4.340 -0.001 0.000 0.215 373 Q C 0.184 176.132 176.000 -0.086 0.000 0.867 373 Q CA -0.016 55.776 55.803 -0.019 0.000 0.940 373 Q CB 0.343 29.107 28.738 0.043 0.000 1.111 373 Q HN 0.696 nan 8.270 nan 0.000 0.513 374 D N 0.893 121.262 120.400 -0.053 0.000 2.425 374 D HA -0.012 4.627 4.640 -0.001 0.000 0.247 374 D C -1.624 174.643 176.300 -0.055 0.000 1.147 374 D CA -1.471 52.508 54.000 -0.035 0.000 0.879 374 D CB 1.460 42.263 40.800 0.005 0.000 1.179 374 D HN 0.024 nan 8.370 nan 0.000 0.456 375 P HA -0.072 nan 4.420 nan 0.000 0.226 375 P C 1.084 178.516 177.300 0.221 0.000 1.153 375 P CA 0.492 63.630 63.100 0.063 0.000 0.777 375 P CB 0.632 32.361 31.700 0.048 0.000 0.794 376 V N -1.472 118.528 119.914 0.144 0.000 2.950 376 V HA 0.057 4.176 4.120 -0.001 0.000 0.231 376 V C 1.060 177.233 176.094 0.131 0.000 1.205 376 V CA 0.231 62.617 62.300 0.143 0.000 1.239 376 V CB -0.197 31.672 31.823 0.077 0.000 1.050 376 V HN -0.262 nan 8.190 nan 0.000 0.498 377 V N 2.374 122.332 119.914 0.074 0.000 2.485 377 V HA 0.421 4.541 4.120 -0.001 0.000 0.287 377 V C 1.538 177.666 176.094 0.057 0.000 1.022 377 V CA 1.232 63.552 62.300 0.032 0.000 1.067 377 V CB -0.227 31.605 31.823 0.015 0.000 0.967 377 V HN 0.820 nan 8.190 nan 0.000 0.479 378 G N 3.563 112.350 108.800 -0.022 0.000 2.186 378 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.266 378 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.266 378 G C 0.379 175.484 174.900 0.340 0.000 0.982 378 G CA 1.179 46.302 45.100 0.038 0.000 0.670 378 G HN 0.840 nan 8.290 nan 0.000 0.533 379 Y N 0.286 120.652 120.300 0.109 0.000 2.808 379 Y HA 0.256 4.806 4.550 -0.001 0.000 0.244 379 Y C 2.549 178.618 175.900 0.281 0.000 1.033 379 Y CA 2.051 60.241 58.100 0.151 0.000 1.415 379 Y CB 0.068 38.530 38.460 0.004 0.000 1.420 379 Y HN 0.423 nan 8.280 nan 0.000 0.484 380 T N -1.966 112.679 114.554 0.150 0.000 3.129 380 T HA 0.162 4.511 4.350 -0.001 0.000 0.267 380 T C 0.151 174.918 174.700 0.110 0.000 1.018 380 T CA 0.377 62.524 62.100 0.078 0.000 0.903 380 T CB -0.175 68.727 68.868 0.057 0.000 1.067 380 T HN 0.389 nan 8.240 nan 0.000 0.549 381 D N -0.540 119.912 120.400 0.086 0.000 2.398 381 D HA 0.068 4.708 4.640 -0.001 0.000 0.210 381 D C -0.306 175.988 176.300 -0.011 0.000 1.094 381 D CA -0.627 53.387 54.000 0.024 0.000 0.839 381 D CB -0.661 40.125 40.800 -0.024 0.000 0.963 381 D HN 0.442 nan 8.370 nan 0.000 0.506 382 Y N 2.256 122.573 120.300 0.028 0.000 2.402 382 Y HA 0.280 4.829 4.550 -0.001 0.000 0.333 382 Y C -1.697 174.175 175.900 -0.048 0.000 1.076 382 Y CA -1.745 56.352 58.100 -0.005 0.000 1.299 382 Y CB 0.627 39.071 38.460 -0.027 0.000 1.197 382 Y HN -0.049 nan 8.280 nan 0.000 0.517 383 P HA 0.126 nan 4.420 nan 0.000 0.277 383 P C -0.761 176.569 177.300 0.050 0.000 1.240 383 P CA -0.236 62.941 63.100 0.127 0.000 0.798 383 P CB 0.892 32.659 31.700 0.110 0.000 0.979 384 F N 0.379 120.343 119.950 0.023 0.000 2.440 384 F HA 0.149 4.676 4.527 -0.001 0.000 0.323 384 F C 1.565 177.361 175.800 -0.006 0.000 1.192 384 F CA -0.467 57.532 58.000 -0.002 0.000 1.252 384 F CB 0.105 39.099 39.000 -0.010 0.000 1.214 384 F HN 0.097 nan 8.300 nan 0.000 0.578 385 L N 1.877 123.194 121.223 0.157 0.000 2.514 385 L HA 0.076 4.416 4.340 -0.001 0.000 0.280 385 L C 0.422 177.348 176.870 0.093 0.000 1.223 385 L CA -0.448 54.443 54.840 0.085 0.000 0.864 385 L CB 0.228 42.316 42.059 0.048 0.000 1.118 385 L HN 0.717 nan 8.230 nan 0.000 0.494 386 A N 5.386 128.240 122.820 0.057 0.000 2.425 386 A HA 0.446 4.765 4.320 -0.001 0.000 0.249 386 A C -1.615 175.985 177.584 0.026 0.000 1.084 386 A CA -1.246 50.814 52.037 0.039 0.000 0.781 386 A CB -0.540 18.477 19.000 0.028 0.000 1.019 386 A HN 0.637 nan 8.150 nan 0.000 0.490 387 P HA 0.000 nan 4.420 nan 0.000 0.216 387 P CA 0.000 63.103 63.100 0.006 0.000 0.800 387 P CB 0.000 31.700 31.700 -0.000 0.000 0.726