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 1pmo_1_B DATA FIRST_RESID 4 DATA SEQUENCE KQVTDLRSEL LDSRFGAKSI STIAESKRFP LHEMRDDVAF QIINDELYLD DATA SEQUENCE GNARQNLATF CQTWDDENVH KLMDLSINKN WIDKEEYPQS AAIDLRCVNM DATA SEQUENCE VADLWHAPAP KNGQAVGTNT IGSSEACMLG GMAMKWRWRK RMEAAGKPTD DATA SEQUENCE KPNLVCGPVQ ICWHKFARYW DVELREIPMR PGQLFMDPKR MIEACDENTI DATA SEQUENCE GVVPTFGVTY TGNYEFPQPL HDALDKFQAD TGIDIDMHID AASGGFLAPF DATA SEQUENCE VAPDIVWDFR LPRVKSISAS GHKFGLAPLG CGWVIWRDEE ALPQELVFNV DATA SEQUENCE DYLGGQIGTF AINFSRPAGQ VIAQYYEFLR LGREGYTKVQ NASYQVAAYL DATA SEQUENCE ADEIAKLGPY EFICTGRPDE GIPAVCFKLK DGEDPGYTLY DLSERLRLRG DATA SEQUENCE WQVPAFTLGG EATDIVVMRI MCRRGFEMDF AELLLEDYKA SLKYLSDHPK DATA SEQUENCE LQGIAQQNSF KHT 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.599 176.600 -0.002 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 Q N 1.900 121.699 119.800 -0.002 0.000 2.306 5 Q HA 0.282 4.623 4.340 0.001 0.000 0.241 5 Q C 0.654 176.653 176.000 -0.003 0.000 0.948 5 Q CA -0.285 55.516 55.803 -0.002 0.000 0.886 5 Q CB 1.871 30.607 28.738 -0.002 0.000 1.227 5 Q HN 0.522 nan 8.270 nan 0.000 0.457 6 V N -2.936 116.977 119.914 -0.003 0.000 3.392 6 V HA 0.164 4.285 4.120 0.001 0.000 0.294 6 V C 0.271 176.363 176.094 -0.004 0.000 1.561 6 V CA 0.045 62.343 62.300 -0.003 0.000 1.056 6 V CB 0.477 32.298 31.823 -0.003 0.000 0.882 6 V HN 0.797 nan 8.190 nan 0.000 0.440 7 T N -1.538 113.014 114.554 -0.004 0.000 2.912 7 T HA 0.663 5.013 4.350 0.001 0.000 0.280 7 T C -0.757 173.941 174.700 -0.004 0.000 0.989 7 T CA -0.021 62.077 62.100 -0.004 0.000 0.995 7 T CB 2.194 71.059 68.868 -0.004 0.000 1.077 7 T HN 0.257 nan 8.240 nan 0.000 0.531 8 D N 0.744 121.141 120.400 -0.004 0.000 2.375 8 D HA 0.412 5.053 4.640 0.001 0.000 0.259 8 D C -0.811 175.487 176.300 -0.003 0.000 1.235 8 D CA -0.483 53.515 54.000 -0.003 0.000 0.924 8 D CB -0.077 40.721 40.800 -0.003 0.000 1.143 8 D HN 0.569 nan 8.370 nan 0.000 0.529 9 L N 1.862 123.083 121.223 -0.003 0.000 2.313 9 L HA 0.670 5.011 4.340 0.001 0.000 0.268 9 L C 0.353 177.222 176.870 -0.002 0.000 1.010 9 L CA -1.201 53.637 54.840 -0.003 0.000 0.814 9 L CB 1.531 43.588 42.059 -0.003 0.000 1.304 9 L HN 0.008 nan 8.230 nan 0.000 0.441 10 R N -0.389 120.110 120.500 -0.001 0.000 2.604 10 R HA 0.404 4.744 4.340 0.001 0.000 0.287 10 R C -0.453 175.847 176.300 0.001 0.000 0.970 10 R CA -0.407 55.693 56.100 0.000 0.000 0.946 10 R CB 1.721 32.022 30.300 0.002 0.000 1.127 10 R HN 0.428 nan 8.270 nan 0.000 0.473 11 S N 2.348 118.048 115.700 0.001 0.000 3.266 11 S HA 0.140 4.610 4.470 0.001 0.000 0.209 11 S C -0.791 173.810 174.600 0.003 0.000 1.409 11 S CA -0.432 57.769 58.200 0.001 0.000 1.179 11 S CB -0.723 62.478 63.200 0.001 0.000 1.218 11 S HN 0.575 nan 8.310 nan 0.000 0.514 12 E N 0.070 120.273 120.200 0.004 0.000 2.388 12 E HA 0.258 4.609 4.350 0.001 0.000 0.282 12 E C -1.459 175.146 176.600 0.008 0.000 1.026 12 E CA -1.027 55.377 56.400 0.006 0.000 0.820 12 E CB 0.415 30.119 29.700 0.007 0.000 1.226 12 E HN 0.044 nan 8.360 nan 0.000 0.432 13 L N 2.907 124.135 121.223 0.009 0.000 2.513 13 L HA 0.278 4.618 4.340 0.001 0.000 0.272 13 L C -0.868 176.013 176.870 0.018 0.000 1.187 13 L CA 0.610 55.457 54.840 0.011 0.000 0.895 13 L CB 0.189 42.255 42.059 0.011 0.000 1.147 13 L HN 0.565 nan 8.230 nan 0.000 0.483 14 L N 3.658 124.890 121.223 0.016 0.000 2.313 14 L HA 0.521 4.861 4.340 0.001 0.000 0.268 14 L C -0.294 176.591 176.870 0.025 0.000 1.010 14 L CA -0.807 54.048 54.840 0.024 0.000 0.814 14 L CB 1.754 43.821 42.059 0.015 0.000 1.304 14 L HN 0.521 nan 8.230 nan 0.000 0.441 15 D N -0.440 119.987 120.400 0.045 0.000 2.278 15 D HA 0.134 4.775 4.640 0.001 0.000 0.245 15 D C 0.604 176.869 176.300 -0.058 0.000 1.052 15 D CA -0.203 53.809 54.000 0.018 0.000 0.834 15 D CB 2.083 42.969 40.800 0.143 0.000 1.194 15 D HN 0.572 nan 8.370 nan 0.000 0.481 16 S N 3.561 119.191 115.700 -0.116 0.000 2.515 16 S HA -0.046 4.424 4.470 0.001 0.000 0.231 16 S C 1.493 175.961 174.600 -0.220 0.000 0.987 16 S CA 0.390 58.510 58.200 -0.133 0.000 0.936 16 S CB 0.157 63.289 63.200 -0.113 0.000 0.766 16 S HN 0.475 nan 8.310 nan 0.000 0.528 17 R N -0.224 120.023 120.500 -0.423 0.000 2.066 17 R HA 0.241 4.582 4.340 0.001 0.000 0.224 17 R C 1.134 177.106 176.300 -0.546 0.000 1.122 17 R CA 1.322 57.042 56.100 -0.633 0.000 0.974 17 R CB -0.263 29.350 30.300 -1.144 0.000 0.871 17 R HN 0.517 nan 8.270 nan 0.000 0.435 18 F N -0.453 119.490 119.950 -0.012 0.000 2.746 18 F HA 0.357 4.885 4.527 0.001 0.000 0.297 18 F C 1.331 177.127 175.800 -0.006 0.000 1.113 18 F CA 0.092 58.089 58.000 -0.006 0.000 1.367 18 F CB -0.138 38.860 39.000 -0.003 0.000 1.111 18 F HN 0.122 nan 8.300 nan 0.000 0.590 19 G N 1.013 109.863 108.800 0.084 0.000 2.323 19 G HA2 0.014 3.974 3.960 0.001 0.000 0.292 19 G HA3 0.014 3.974 3.960 0.001 0.000 0.292 19 G C 0.100 175.048 174.900 0.080 0.000 1.040 19 G CA 0.266 45.399 45.100 0.055 0.000 0.942 19 G HN 0.800 nan 8.290 nan 0.000 0.506 20 A N -1.010 121.878 122.820 0.114 0.000 2.552 20 A HA 0.863 5.184 4.320 0.001 0.000 0.288 20 A C 0.231 177.864 177.584 0.081 0.000 1.193 20 A CA 0.031 52.123 52.037 0.091 0.000 0.713 20 A CB 0.798 19.859 19.000 0.100 0.000 1.305 20 A HN 0.764 nan 8.150 nan 0.000 0.424 21 K N 0.703 121.134 120.400 0.052 0.000 2.489 21 K HA 0.211 4.531 4.320 0.001 0.000 0.278 21 K C 0.361 176.998 176.600 0.061 0.000 1.000 21 K CA 0.372 56.684 56.287 0.041 0.000 1.012 21 K CB 0.297 32.809 32.500 0.020 0.000 0.903 21 K HN 0.681 nan 8.250 nan 0.000 0.485 22 S N 4.213 119.948 115.700 0.058 0.000 2.549 22 S HA 0.167 4.637 4.470 0.001 0.000 0.283 22 S C -0.033 174.601 174.600 0.056 0.000 1.320 22 S CA -0.453 57.790 58.200 0.072 0.000 1.058 22 S CB 0.118 63.347 63.200 0.049 0.000 0.882 22 S HN 0.493 nan 8.310 nan 0.000 0.498 23 I N 4.082 124.695 120.570 0.071 0.000 2.390 23 I HA 0.229 4.400 4.170 0.001 0.000 0.283 23 I C 0.079 176.222 176.117 0.042 0.000 1.016 23 I CA -0.377 60.947 61.300 0.040 0.000 1.151 23 I CB 1.699 39.707 38.000 0.012 0.000 1.293 23 I HN 0.519 nan 8.210 nan 0.000 0.458 24 S N 3.083 118.798 115.700 0.025 0.000 2.525 24 S HA 0.269 4.739 4.470 0.001 0.000 0.278 24 S C 1.193 175.794 174.600 0.002 0.000 1.234 24 S CA -0.355 57.855 58.200 0.016 0.000 1.058 24 S CB 1.022 64.228 63.200 0.010 0.000 0.983 24 S HN 0.759 nan 8.310 nan 0.000 0.495 25 T N 2.690 117.242 114.554 -0.003 0.000 3.051 25 T HA 0.199 4.549 4.350 0.001 0.000 0.255 25 T C 1.659 176.346 174.700 -0.022 0.000 1.085 25 T CA 0.270 62.358 62.100 -0.019 0.000 1.109 25 T CB -0.287 68.568 68.868 -0.021 0.000 0.921 25 T HN 0.613 nan 8.240 nan 0.000 0.488 26 I N 1.542 122.104 120.570 -0.014 0.000 2.584 26 I HA 0.227 4.397 4.170 0.001 0.000 0.255 26 I C 1.722 177.832 176.117 -0.012 0.000 1.145 26 I CA -0.013 61.278 61.300 -0.014 0.000 1.462 26 I CB -0.319 37.674 38.000 -0.011 0.000 1.102 26 I HN 0.252 nan 8.210 nan 0.000 0.433 27 A N 1.450 124.266 122.820 -0.008 0.000 2.454 27 A HA 0.116 4.437 4.320 0.001 0.000 0.260 27 A C 0.611 178.191 177.584 -0.008 0.000 1.106 27 A CA -0.060 51.975 52.037 -0.004 0.000 0.780 27 A CB -0.281 18.720 19.000 0.002 0.000 1.044 27 A HN 0.534 nan 8.150 nan 0.000 0.498 28 E N 1.425 121.622 120.200 -0.006 0.000 2.476 28 E HA -0.216 4.135 4.350 0.001 0.000 0.251 28 E C 0.661 177.250 176.600 -0.019 0.000 1.130 28 E CA 0.745 57.140 56.400 -0.008 0.000 0.736 28 E CB -2.020 27.677 29.700 -0.004 0.000 1.298 28 E HN 0.992 nan 8.360 nan 0.000 0.400 29 S N -0.954 114.733 115.700 -0.021 0.000 2.710 29 S HA 0.098 4.569 4.470 0.001 0.000 0.224 29 S C 0.977 175.562 174.600 -0.025 0.000 0.948 29 S CA -0.114 58.067 58.200 -0.032 0.000 0.949 29 S CB 0.281 63.464 63.200 -0.030 0.000 0.778 29 S HN 0.281 nan 8.310 nan 0.000 0.498 30 K N 0.864 121.256 120.400 -0.013 0.000 2.402 30 K HA 0.201 4.522 4.320 0.001 0.000 0.204 30 K C 0.264 176.872 176.600 0.013 0.000 1.056 30 K CA -0.223 56.063 56.287 -0.002 0.000 1.069 30 K CB 0.694 33.194 32.500 -0.000 0.000 0.888 30 K HN 0.567 nan 8.250 nan 0.000 0.546 31 R N -0.555 119.953 120.500 0.013 0.000 2.807 31 R HA 0.329 4.670 4.340 0.001 0.000 0.276 31 R C -0.937 175.399 176.300 0.061 0.000 0.979 31 R CA -0.789 55.338 56.100 0.046 0.000 0.928 31 R CB 0.681 31.001 30.300 0.034 0.000 1.191 31 R HN -0.223 nan 8.270 nan 0.000 0.471 32 F N 3.038 122.970 119.950 -0.029 0.000 2.538 32 F HA 0.285 4.813 4.527 0.001 0.000 0.371 32 F C -1.796 173.978 175.800 -0.044 0.000 1.087 32 F CA -1.719 56.262 58.000 -0.031 0.000 1.250 32 F CB 0.568 39.550 39.000 -0.031 0.000 1.110 32 F HN 0.481 nan 8.300 nan 0.000 0.570 33 P HA -0.031 nan 4.420 nan 0.000 0.264 33 P C 0.427 177.756 177.300 0.048 0.000 1.179 33 P CA 0.389 63.428 63.100 -0.102 0.000 0.763 33 P CB 0.537 32.109 31.700 -0.215 0.000 0.806 34 L N 1.245 122.421 121.223 -0.078 0.000 2.145 34 L HA 0.057 4.398 4.340 0.001 0.000 0.201 34 L C 1.164 177.849 176.870 -0.308 0.000 1.075 34 L CA 0.791 55.490 54.840 -0.235 0.000 0.773 34 L CB -0.558 41.210 42.059 -0.484 0.000 0.936 34 L HN 0.473 nan 8.230 nan 0.000 0.451 35 H N 0.160 119.254 119.070 0.040 0.000 2.615 35 H HA 0.410 4.966 4.556 0.001 0.000 0.346 35 H C -0.518 174.819 175.328 0.016 0.000 1.200 35 H CA -0.756 55.308 56.048 0.026 0.000 1.264 35 H CB 0.948 30.716 29.762 0.010 0.000 1.699 35 H HN 0.058 nan 8.280 nan 0.000 0.567 36 E N 0.563 120.858 120.200 0.158 0.000 2.342 36 E HA 0.350 4.700 4.350 0.001 0.000 0.257 36 E C -0.111 176.517 176.600 0.046 0.000 1.150 36 E CA -0.447 55.998 56.400 0.075 0.000 0.926 36 E CB 1.514 31.247 29.700 0.054 0.000 1.074 36 E HN 0.322 nan 8.360 nan 0.000 0.449 37 M N 0.536 120.142 119.600 0.009 0.000 2.470 37 M HA 0.328 4.809 4.480 0.001 0.000 0.285 37 M C -1.295 174.982 176.300 -0.038 0.000 1.213 37 M CA -0.599 54.686 55.300 -0.025 0.000 0.901 37 M CB 1.958 34.535 32.600 -0.037 0.000 1.718 37 M HN 0.355 nan 8.290 nan 0.000 0.469 38 R N 2.254 122.715 120.500 -0.065 0.000 2.537 38 R HA -0.030 4.311 4.340 0.001 0.000 0.281 38 R C 0.145 176.415 176.300 -0.050 0.000 0.988 38 R CA 0.084 56.147 56.100 -0.062 0.000 1.077 38 R CB 0.286 30.532 30.300 -0.090 0.000 0.932 38 R HN 0.645 nan 8.270 nan 0.000 0.409 39 D N 2.133 122.520 120.400 -0.021 0.000 2.116 39 D HA -0.181 4.460 4.640 0.001 0.000 0.193 39 D C 0.956 177.280 176.300 0.040 0.000 0.998 39 D CA 1.517 55.521 54.000 0.006 0.000 0.836 39 D CB 0.015 40.817 40.800 0.003 0.000 0.951 39 D HN 0.535 nan 8.370 nan 0.000 0.449 40 D N 0.096 120.512 120.400 0.027 0.000 2.218 40 D HA -0.080 4.560 4.640 0.001 0.000 0.204 40 D C 2.223 178.575 176.300 0.088 0.000 0.976 40 D CA 0.328 54.382 54.000 0.091 0.000 0.853 40 D CB 0.062 40.897 40.800 0.058 0.000 0.939 40 D HN 0.129 nan 8.370 nan 0.000 0.481 41 V N 1.478 121.341 119.914 -0.085 0.000 2.379 41 V HA -0.148 3.972 4.120 0.001 0.000 0.245 41 V C 2.602 178.609 176.094 -0.146 0.000 1.044 41 V CA 1.532 63.644 62.300 -0.313 0.000 1.036 41 V CB -0.675 30.810 31.823 -0.564 0.000 0.664 41 V HN 0.151 nan 8.190 nan 0.000 0.453 42 A N -0.170 122.615 122.820 -0.058 0.000 1.933 42 A HA -0.229 4.091 4.320 0.001 0.000 0.218 42 A C 2.107 179.713 177.584 0.037 0.000 1.175 42 A CA 1.969 53.998 52.037 -0.014 0.000 0.628 42 A CB -0.683 18.317 19.000 0.000 0.000 0.814 42 A HN 0.529 nan 8.150 nan 0.000 0.444 43 F N 0.783 120.726 119.950 -0.012 0.000 2.102 43 F HA -0.194 4.334 4.527 0.001 0.000 0.298 43 F C 2.434 178.269 175.800 0.058 0.000 1.105 43 F CA 2.251 60.261 58.000 0.016 0.000 1.239 43 F CB -0.526 38.482 39.000 0.013 0.000 0.991 43 F HN 0.312 nan 8.300 nan 0.000 0.474 44 Q N 0.233 119.992 119.800 -0.069 0.000 2.170 44 Q HA -0.161 4.179 4.340 0.001 0.000 0.203 44 Q C 2.394 178.384 176.000 -0.016 0.000 0.976 44 Q CA 1.900 57.669 55.803 -0.056 0.000 0.858 44 Q CB -0.217 28.692 28.738 0.285 0.000 0.907 44 Q HN 0.524 nan 8.270 nan 0.000 0.433 45 I N 0.346 120.952 120.570 0.059 0.000 2.179 45 I HA -0.283 3.888 4.170 0.001 0.000 0.242 45 I C 2.125 178.222 176.117 -0.034 0.000 1.088 45 I CA 1.194 62.535 61.300 0.070 0.000 1.357 45 I CB -0.184 37.858 38.000 0.071 0.000 1.051 45 I HN 0.203 nan 8.210 nan 0.000 0.409 46 I N 0.611 121.117 120.570 -0.106 0.000 2.286 46 I HA -0.269 3.902 4.170 0.001 0.000 0.245 46 I C 2.317 178.332 176.117 -0.170 0.000 1.104 46 I CA 1.337 62.563 61.300 -0.123 0.000 1.397 46 I CB -0.503 37.426 38.000 -0.119 0.000 1.072 46 I HN 0.294 nan 8.210 nan 0.000 0.417 47 N N 1.259 119.755 118.700 -0.340 0.000 2.069 47 N HA -0.239 4.501 4.740 0.001 0.000 0.191 47 N C 1.503 177.013 175.510 -0.001 0.000 1.031 47 N CA 1.833 54.694 53.050 -0.315 0.000 0.852 47 N CB -0.075 38.026 38.487 -0.643 0.000 1.018 47 N HN 0.172 nan 8.380 nan 0.000 0.423 48 D N -0.035 120.377 120.400 0.019 0.000 2.144 48 D HA -0.160 4.481 4.640 0.001 0.000 0.199 48 D C 1.600 177.978 176.300 0.129 0.000 0.984 48 D CA 1.144 55.207 54.000 0.104 0.000 0.834 48 D CB -0.320 40.462 40.800 -0.030 0.000 0.955 48 D HN 0.740 nan 8.370 nan 0.000 0.465 49 E N 0.446 120.672 120.200 0.045 0.000 2.358 49 E HA -0.031 4.319 4.350 0.001 0.000 0.195 49 E C 2.057 178.676 176.600 0.032 0.000 1.010 49 E CA 0.169 56.587 56.400 0.031 0.000 0.856 49 E CB -0.354 29.343 29.700 -0.005 0.000 0.795 49 E HN 0.247 nan 8.360 nan 0.000 0.504 50 L N 0.161 121.390 121.223 0.010 0.000 2.362 50 L HA -0.083 4.258 4.340 0.001 0.000 0.219 50 L C 1.566 178.394 176.870 -0.070 0.000 1.134 50 L CA 0.721 55.527 54.840 -0.057 0.000 0.807 50 L CB -0.385 41.601 42.059 -0.121 0.000 0.927 50 L HN 0.132 nan 8.230 nan 0.000 0.447 51 Y N -0.126 120.135 120.300 -0.066 0.000 2.497 51 Y HA -0.148 4.403 4.550 0.001 0.000 0.292 51 Y C 2.174 178.042 175.900 -0.053 0.000 1.137 51 Y CA 0.802 58.868 58.100 -0.057 0.000 1.285 51 Y CB -0.217 38.208 38.460 -0.058 0.000 0.991 51 Y HN 0.147 nan 8.280 nan 0.000 0.556 52 L N -0.759 120.511 121.223 0.078 0.000 2.395 52 L HA -0.078 4.262 4.340 0.001 0.000 0.218 52 L C 0.254 177.119 176.870 -0.008 0.000 1.130 52 L CA 0.298 55.154 54.840 0.027 0.000 0.826 52 L CB -0.277 41.787 42.059 0.008 0.000 0.941 52 L HN 0.025 nan 8.230 nan 0.000 0.451 53 D N 0.327 120.710 120.400 -0.030 0.000 2.339 53 D HA 0.273 4.914 4.640 0.001 0.000 0.245 53 D C 0.442 176.712 176.300 -0.051 0.000 1.115 53 D CA 0.201 54.171 54.000 -0.051 0.000 0.917 53 D CB 1.414 42.170 40.800 -0.072 0.000 1.192 53 D HN 0.037 nan 8.370 nan 0.000 0.428 54 G N 0.026 108.796 108.800 -0.051 0.000 2.580 54 G HA2 0.195 4.156 3.960 0.001 0.000 0.278 54 G HA3 0.195 4.156 3.960 0.001 0.000 0.278 54 G C 0.688 175.553 174.900 -0.059 0.000 1.212 54 G CA -0.514 44.557 45.100 -0.049 0.000 0.939 54 G HN 0.550 nan 8.290 nan 0.000 0.513 55 N N -1.681 116.984 118.700 -0.058 0.000 2.205 55 N HA 0.307 5.047 4.740 0.001 0.000 0.201 55 N C 1.218 176.699 175.510 -0.048 0.000 1.128 55 N CA 0.927 53.941 53.050 -0.059 0.000 0.867 55 N CB 0.672 39.123 38.487 -0.060 0.000 0.996 55 N HN 1.136 nan 8.380 nan 0.000 0.503 56 A N -0.293 122.500 122.820 -0.045 0.000 3.132 56 A HA -0.312 4.008 4.320 0.001 0.000 0.266 56 A C 1.655 179.215 177.584 -0.040 0.000 1.216 56 A CA 1.314 53.330 52.037 -0.036 0.000 0.985 56 A CB -1.839 17.144 19.000 -0.028 0.000 1.102 56 A HN 0.279 nan 8.150 nan 0.000 0.833 57 R N -0.438 120.032 120.500 -0.050 0.000 2.120 57 R HA -0.079 4.261 4.340 0.001 0.000 0.234 57 R C 1.693 177.958 176.300 -0.059 0.000 1.123 57 R CA 1.820 57.886 56.100 -0.057 0.000 0.975 57 R CB -0.345 29.917 30.300 -0.064 0.000 0.866 57 R HN 0.886 nan 8.270 nan 0.000 0.446 58 Q N 0.239 119.987 119.800 -0.086 0.000 2.220 58 Q HA 0.088 4.428 4.340 0.001 0.000 0.205 58 Q C -0.159 175.890 176.000 0.082 0.000 0.865 58 Q CA -0.303 55.453 55.803 -0.077 0.000 0.960 58 Q CB 0.379 28.858 28.738 -0.433 0.000 1.097 58 Q HN 0.088 nan 8.270 nan 0.000 0.493 59 N N 1.203 119.910 118.700 0.011 0.000 2.408 59 N HA 0.104 4.845 4.740 0.001 0.000 0.257 59 N C -0.221 175.264 175.510 -0.041 0.000 1.064 59 N CA 0.076 53.136 53.050 0.018 0.000 0.952 59 N CB 0.748 39.237 38.487 0.004 0.000 1.093 59 N HN 0.216 nan 8.380 nan 0.000 0.490 60 L N 2.695 123.893 121.223 -0.043 0.000 2.872 60 L HA 0.313 4.653 4.340 0.001 0.000 0.245 60 L C 1.477 178.278 176.870 -0.114 0.000 1.211 60 L CA -0.168 54.573 54.840 -0.165 0.000 1.013 60 L CB 0.200 42.123 42.059 -0.227 0.000 1.326 60 L HN 0.505 nan 8.230 nan 0.000 0.525 61 A N -0.836 121.958 122.820 -0.044 0.000 1.973 61 A HA 0.076 4.397 4.320 0.001 0.000 0.210 61 A C 1.292 178.854 177.584 -0.038 0.000 1.200 61 A CA 0.518 52.547 52.037 -0.013 0.000 0.707 61 A CB 0.122 19.171 19.000 0.082 0.000 0.862 61 A HN 0.249 nan 8.150 nan 0.000 0.461 62 T N -1.665 112.895 114.554 0.010 0.000 2.904 62 T HA 0.418 4.768 4.350 0.001 0.000 0.290 62 T C 0.261 174.967 174.700 0.009 0.000 1.018 62 T CA -0.224 61.937 62.100 0.101 0.000 1.075 62 T CB 0.135 69.070 68.868 0.113 0.000 0.986 62 T HN 0.174 nan 8.240 nan 0.000 0.523 63 F N 0.878 120.809 119.950 -0.032 0.000 2.714 63 F HA 0.304 4.831 4.527 0.001 0.000 0.294 63 F C 1.679 177.397 175.800 -0.137 0.000 1.120 63 F CA -0.701 57.254 58.000 -0.075 0.000 1.398 63 F CB -0.347 38.666 39.000 0.022 0.000 1.120 63 F HN 0.421 nan 8.300 nan 0.000 0.589 64 C N 2.250 121.623 119.300 0.122 0.000 2.662 64 C HA 0.143 4.603 4.460 0.001 0.000 0.420 64 C C 0.796 175.773 174.990 -0.022 0.000 1.314 64 C CA -1.115 57.913 59.018 0.017 0.000 1.963 64 C CB -0.232 27.476 27.740 -0.054 0.000 2.686 64 C HN 0.222 nan 8.230 nan 0.000 0.609 65 Q N 1.733 121.526 119.800 -0.011 0.000 2.286 65 Q HA 0.097 4.437 4.340 0.001 0.000 0.290 65 Q C 1.135 177.144 176.000 0.015 0.000 1.049 65 Q CA 0.839 56.645 55.803 0.005 0.000 0.923 65 Q CB 0.517 29.279 28.738 0.041 0.000 1.183 65 Q HN 1.004 nan 8.270 nan 0.000 0.383 66 T N -2.295 112.287 114.554 0.047 0.000 3.087 66 T HA 0.116 4.467 4.350 0.001 0.000 0.283 66 T C 0.002 174.769 174.700 0.113 0.000 0.956 66 T CA -0.581 61.546 62.100 0.046 0.000 0.894 66 T CB 0.044 68.921 68.868 0.015 0.000 1.160 66 T HN 0.438 nan 8.240 nan 0.000 0.532 67 W N 2.598 123.876 121.300 -0.037 0.000 2.183 67 W HA 0.562 5.223 4.660 0.001 0.000 0.348 67 W C -1.016 175.516 176.519 0.020 0.000 1.257 67 W CA -0.525 56.808 57.345 -0.020 0.000 1.324 67 W CB 0.720 30.166 29.460 -0.022 0.000 1.144 67 W HN 0.006 nan 8.180 nan 0.000 0.622 68 D N 2.926 122.846 120.400 -0.800 0.000 2.391 68 D HA 0.072 4.712 4.640 0.001 0.000 0.245 68 D C -1.434 174.284 176.300 -0.970 0.000 1.069 68 D CA -0.263 53.386 54.000 -0.584 0.000 0.831 68 D CB 1.696 42.279 40.800 -0.361 0.000 1.204 68 D HN 0.225 nan 8.370 nan 0.000 0.503 69 D N 1.964 122.123 120.400 -0.402 0.000 2.492 69 D HA 0.032 4.672 4.640 0.001 0.000 0.248 69 D C 0.827 177.101 176.300 -0.044 0.000 1.101 69 D CA -0.387 53.449 54.000 -0.273 0.000 0.840 69 D CB 1.832 42.654 40.800 0.036 0.000 1.209 69 D HN 0.380 nan 8.370 nan 0.000 0.524 70 E N 3.100 123.237 120.200 -0.105 0.000 2.097 70 E HA -0.253 4.097 4.350 0.001 0.000 0.196 70 E C 0.861 177.437 176.600 -0.040 0.000 1.000 70 E CA 1.247 57.600 56.400 -0.078 0.000 0.804 70 E CB 0.272 29.917 29.700 -0.092 0.000 0.740 70 E HN 0.413 nan 8.360 nan 0.000 0.454 71 N N 0.043 118.694 118.700 -0.082 0.000 2.223 71 N HA -0.126 4.614 4.740 0.001 0.000 0.185 71 N C 1.850 177.172 175.510 -0.313 0.000 1.016 71 N CA 0.994 53.910 53.050 -0.224 0.000 0.863 71 N CB -0.224 38.048 38.487 -0.358 0.000 0.983 71 N HN 0.086 nan 8.380 nan 0.000 0.429 72 V N 1.264 121.046 119.914 -0.220 0.000 2.427 72 V HA -0.176 3.945 4.120 0.001 0.000 0.248 72 V C 2.122 178.125 176.094 -0.152 0.000 1.051 72 V CA 1.291 63.480 62.300 -0.186 0.000 1.048 72 V CB -0.565 31.215 31.823 -0.071 0.000 0.666 72 V HN 0.410 nan 8.190 nan 0.000 0.456 73 H N 0.605 119.593 119.070 -0.136 0.000 2.353 73 H HA -0.121 4.436 4.556 0.001 0.000 0.300 73 H C 2.407 177.676 175.328 -0.100 0.000 1.090 73 H CA 1.749 57.731 56.048 -0.109 0.000 1.327 73 H CB 0.132 29.827 29.762 -0.112 0.000 1.383 73 H HN 0.436 nan 8.280 nan 0.000 0.508 74 K N 0.467 120.870 120.400 0.005 0.000 2.057 74 K HA -0.079 4.241 4.320 0.001 0.000 0.206 74 K C 2.438 179.002 176.600 -0.059 0.000 1.050 74 K CA 0.736 57.003 56.287 -0.033 0.000 0.935 74 K CB -0.038 32.430 32.500 -0.053 0.000 0.715 74 K HN 0.150 nan 8.250 nan 0.000 0.439 75 L N 0.458 121.619 121.223 -0.103 0.000 2.046 75 L HA -0.193 4.148 4.340 0.001 0.000 0.208 75 L C 2.583 179.416 176.870 -0.062 0.000 1.077 75 L CA 0.877 55.665 54.840 -0.087 0.000 0.747 75 L CB -0.361 41.622 42.059 -0.126 0.000 0.896 75 L HN 0.259 nan 8.230 nan 0.000 0.432 76 M N -0.588 118.963 119.600 -0.082 0.000 2.132 76 M HA -0.226 4.254 4.480 0.001 0.000 0.263 76 M C 1.942 178.209 176.300 -0.055 0.000 1.065 76 M CA 1.696 56.949 55.300 -0.078 0.000 1.122 76 M CB -1.150 31.375 32.600 -0.125 0.000 1.365 76 M HN 0.212 nan 8.290 nan 0.000 0.411 77 D N 0.414 120.788 120.400 -0.044 0.000 2.149 77 D HA -0.134 4.506 4.640 0.001 0.000 0.198 77 D C 2.027 178.316 176.300 -0.019 0.000 0.990 77 D CA 1.081 55.066 54.000 -0.024 0.000 0.839 77 D CB 0.001 40.796 40.800 -0.009 0.000 0.948 77 D HN 0.314 nan 8.370 nan 0.000 0.460 78 L N -0.393 120.819 121.223 -0.018 0.000 2.291 78 L HA 0.008 4.349 4.340 0.001 0.000 0.214 78 L C 1.722 178.590 176.870 -0.004 0.000 1.120 78 L CA 0.674 55.510 54.840 -0.006 0.000 0.799 78 L CB 0.041 42.099 42.059 -0.002 0.000 0.925 78 L HN -0.019 nan 8.230 nan 0.000 0.446 79 S N -0.698 114.990 115.700 -0.020 0.000 2.557 79 S HA 0.117 4.588 4.470 0.001 0.000 0.223 79 S C 1.719 176.285 174.600 -0.056 0.000 0.969 79 S CA -0.273 57.906 58.200 -0.036 0.000 0.927 79 S CB 0.158 63.338 63.200 -0.034 0.000 0.806 79 S HN 0.312 nan 8.310 nan 0.000 0.489 80 I N 2.248 122.793 120.570 -0.040 0.000 2.236 80 I HA -0.287 3.883 4.170 0.001 0.000 0.249 80 I C 0.886 176.974 176.117 -0.048 0.000 1.102 80 I CA 1.428 62.704 61.300 -0.040 0.000 1.365 80 I CB 0.063 38.049 38.000 -0.023 0.000 1.051 80 I HN 0.217 nan 8.210 nan 0.000 0.420 81 N N 0.806 119.478 118.700 -0.047 0.000 2.205 81 N HA 0.097 4.838 4.740 0.001 0.000 0.201 81 N C -0.270 175.125 175.510 -0.192 0.000 1.128 81 N CA 0.163 53.182 53.050 -0.051 0.000 0.867 81 N CB 0.247 38.750 38.487 0.027 0.000 0.996 81 N HN 0.331 nan 8.380 nan 0.000 0.503 82 K N 1.740 121.952 120.400 -0.313 0.000 2.378 82 K HA 0.091 4.412 4.320 0.001 0.000 0.288 82 K C -0.093 176.105 176.600 -0.670 0.000 1.057 82 K CA -0.257 55.545 56.287 -0.807 0.000 0.971 82 K CB 0.350 32.590 32.500 -0.434 0.000 0.975 82 K HN -0.083 nan 8.250 nan 0.000 0.475 83 N N 2.861 121.014 118.700 -0.912 0.000 2.406 83 N HA -0.029 4.711 4.740 0.001 0.000 0.251 83 N C 0.359 175.788 175.510 -0.135 0.000 1.069 83 N CA -0.379 52.492 53.050 -0.298 0.000 0.947 83 N CB 0.397 38.836 38.487 -0.081 0.000 1.111 83 N HN 0.632 nan 8.380 nan 0.000 0.497 84 W N 4.982 126.162 121.300 -0.201 0.000 2.325 84 W HA -0.177 4.484 4.660 0.001 0.000 0.299 84 W C 1.474 177.925 176.519 -0.113 0.000 1.215 84 W CA 0.865 58.129 57.345 -0.136 0.000 1.244 84 W CB -0.080 29.307 29.460 -0.121 0.000 1.140 84 W HN 0.631 nan 8.180 nan 0.000 0.523 85 I N 0.451 121.000 120.570 -0.036 0.000 2.876 85 I HA -0.082 4.089 4.170 0.001 0.000 0.264 85 I C 0.736 176.742 176.117 -0.185 0.000 1.204 85 I CA 1.146 62.263 61.300 -0.305 0.000 1.485 85 I CB -0.550 37.130 38.000 -0.533 0.000 1.103 85 I HN -0.211 nan 8.210 nan 0.000 0.446 86 D N 0.534 120.917 120.400 -0.027 0.000 2.558 86 D HA 0.008 4.648 4.640 0.001 0.000 0.221 86 D C 1.261 177.606 176.300 0.075 0.000 1.143 86 D CA 0.044 54.124 54.000 0.133 0.000 1.010 86 D CB 0.523 41.483 40.800 0.267 0.000 1.068 86 D HN -0.028 nan 8.370 nan 0.000 0.511 87 K N 0.943 121.249 120.400 -0.156 0.000 2.211 87 K HA -0.128 4.193 4.320 0.001 0.000 0.204 87 K C 1.690 178.129 176.600 -0.268 0.000 1.047 87 K CA 0.793 56.848 56.287 -0.387 0.000 0.935 87 K CB 0.125 32.083 32.500 -0.902 0.000 0.728 87 K HN 0.421 nan 8.250 nan 0.000 0.452 88 E N -0.022 120.096 120.200 -0.137 0.000 2.031 88 E HA -0.219 4.132 4.350 0.001 0.000 0.193 88 E C 1.747 178.287 176.600 -0.100 0.000 0.994 88 E CA 1.318 57.693 56.400 -0.042 0.000 0.800 88 E CB 0.050 29.826 29.700 0.126 0.000 0.752 88 E HN 0.178 nan 8.360 nan 0.000 0.447 89 E N -0.612 119.502 120.200 -0.142 0.000 2.216 89 E HA -0.087 4.263 4.350 0.001 0.000 0.192 89 E C -0.328 175.862 176.600 -0.683 0.000 0.988 89 E CA 0.787 56.933 56.400 -0.423 0.000 0.834 89 E CB 0.184 29.554 29.700 -0.551 0.000 0.772 89 E HN 0.261 nan 8.360 nan 0.000 0.479 90 Y N -0.800 119.467 120.300 -0.055 0.000 2.562 90 Y HA 0.334 4.885 4.550 0.001 0.000 0.363 90 Y C -1.995 173.849 175.900 -0.094 0.000 0.991 90 Y CA -2.403 55.663 58.100 -0.058 0.000 1.121 90 Y CB 1.217 39.651 38.460 -0.044 0.000 1.159 90 Y HN 0.061 nan 8.280 nan 0.000 0.651 91 P HA -0.206 nan 4.420 nan 0.000 0.215 91 P C 1.706 178.979 177.300 -0.044 0.000 1.153 91 P CA 1.290 64.350 63.100 -0.067 0.000 0.853 91 P CB 0.540 32.195 31.700 -0.074 0.000 0.788 92 Q N -0.319 119.476 119.800 -0.009 0.000 2.119 92 Q HA -0.057 4.283 4.340 0.001 0.000 0.201 92 Q C 2.173 178.168 176.000 -0.008 0.000 0.972 92 Q CA 1.705 57.503 55.803 -0.008 0.000 0.847 92 Q CB -1.080 27.666 28.738 0.014 0.000 0.903 92 Q HN 0.058 nan 8.270 nan 0.000 0.433 93 S N -0.146 115.571 115.700 0.029 0.000 2.383 93 S HA -0.073 4.398 4.470 0.001 0.000 0.227 93 S C 1.838 176.425 174.600 -0.022 0.000 1.026 93 S CA 0.846 59.060 58.200 0.024 0.000 0.981 93 S CB -0.396 62.837 63.200 0.054 0.000 0.818 93 S HN 0.576 nan 8.310 nan 0.000 0.472 94 A N 1.549 124.329 122.820 -0.067 0.000 1.898 94 A HA 0.146 4.466 4.320 0.001 0.000 0.216 94 A C 2.337 179.860 177.584 -0.102 0.000 1.181 94 A CA 1.617 53.570 52.037 -0.141 0.000 0.620 94 A CB -1.020 17.858 19.000 -0.203 0.000 0.819 94 A HN 0.501 nan 8.150 nan 0.000 0.442 95 A N 0.045 122.811 122.820 -0.089 0.000 1.877 95 A HA -0.078 4.242 4.320 0.001 0.000 0.216 95 A C 2.109 179.623 177.584 -0.116 0.000 1.186 95 A CA 1.492 53.477 52.037 -0.086 0.000 0.620 95 A CB -0.625 18.331 19.000 -0.075 0.000 0.822 95 A HN 0.485 nan 8.150 nan 0.000 0.443 96 I N -0.217 120.259 120.570 -0.157 0.000 2.264 96 I HA -0.266 3.905 4.170 0.001 0.000 0.248 96 I C 2.272 178.296 176.117 -0.156 0.000 1.111 96 I CA 1.917 63.026 61.300 -0.318 0.000 1.382 96 I CB -0.397 37.425 38.000 -0.297 0.000 1.060 96 I HN 0.412 nan 8.210 nan 0.000 0.418 97 D N 1.073 121.478 120.400 0.009 0.000 2.117 97 D HA -0.167 4.474 4.640 0.001 0.000 0.197 97 D C 2.259 178.660 176.300 0.168 0.000 0.987 97 D CA 1.290 55.404 54.000 0.191 0.000 0.829 97 D CB -0.031 40.900 40.800 0.219 0.000 0.961 97 D HN 0.230 nan 8.370 nan 0.000 0.460 98 L N -0.184 121.074 121.223 0.058 0.000 2.046 98 L HA -0.112 4.228 4.340 0.001 0.000 0.208 98 L C 2.746 179.633 176.870 0.029 0.000 1.077 98 L CA 1.063 55.932 54.840 0.049 0.000 0.747 98 L CB -0.337 41.722 42.059 -0.000 0.000 0.896 98 L HN 0.047 nan 8.230 nan 0.000 0.432 99 R N -0.967 119.522 120.500 -0.018 0.000 2.083 99 R HA -0.174 4.166 4.340 0.001 0.000 0.237 99 R C 2.414 178.736 176.300 0.037 0.000 1.137 99 R CA 1.756 57.851 56.100 -0.008 0.000 0.951 99 R CB -0.844 29.412 30.300 -0.074 0.000 0.851 99 R HN 0.397 nan 8.270 nan 0.000 0.434 100 C N 0.151 119.486 119.300 0.058 0.000 2.413 100 C HA -0.085 4.375 4.460 0.001 0.000 0.276 100 C C 2.749 177.615 174.990 -0.206 0.000 1.248 100 C CA 0.538 59.569 59.018 0.022 0.000 1.742 100 C CB -0.682 27.058 27.740 0.000 0.000 2.017 100 C HN 0.315 nan 8.230 nan 0.000 0.481 101 V N 1.732 121.609 119.914 -0.060 0.000 2.295 101 V HA -0.227 3.894 4.120 0.001 0.000 0.246 101 V C 2.276 178.317 176.094 -0.088 0.000 1.049 101 V CA 2.102 64.391 62.300 -0.017 0.000 1.024 101 V CB -0.710 31.216 31.823 0.173 0.000 0.648 101 V HN 0.543 nan 8.190 nan 0.000 0.447 102 N N -0.043 118.623 118.700 -0.055 0.000 2.084 102 N HA -0.143 4.598 4.740 0.001 0.000 0.190 102 N C 1.847 177.264 175.510 -0.155 0.000 1.030 102 N CA 1.767 54.770 53.050 -0.079 0.000 0.849 102 N CB -0.332 38.129 38.487 -0.043 0.000 1.012 102 N HN 0.443 nan 8.380 nan 0.000 0.423 103 M N 0.170 119.669 119.600 -0.170 0.000 2.159 103 M HA -0.101 4.379 4.480 0.001 0.000 0.263 103 M C 2.107 178.133 176.300 -0.457 0.000 1.063 103 M CA 1.018 56.154 55.300 -0.272 0.000 1.110 103 M CB -0.176 32.279 32.600 -0.242 0.000 1.374 103 M HN -0.090 nan 8.290 nan 0.000 0.411 104 V N 0.331 119.927 119.914 -0.529 0.000 2.358 104 V HA -0.206 3.914 4.120 0.001 0.000 0.246 104 V C 2.655 178.270 176.094 -0.798 0.000 1.047 104 V CA 1.888 63.688 62.300 -0.833 0.000 1.035 104 V CB -1.171 30.099 31.823 -0.921 0.000 0.658 104 V HN 0.499 nan 8.190 nan 0.000 0.452 105 A N 0.321 122.892 122.820 -0.416 0.000 1.902 105 A HA -0.316 4.005 4.320 0.001 0.000 0.217 105 A C 2.046 179.511 177.584 -0.198 0.000 1.181 105 A CA 2.288 54.209 52.037 -0.194 0.000 0.623 105 A CB -0.727 18.200 19.000 -0.121 0.000 0.818 105 A HN 0.614 nan 8.150 nan 0.000 0.443 106 D N -0.726 119.521 120.400 -0.256 0.000 2.117 106 D HA -0.151 4.490 4.640 0.001 0.000 0.197 106 D C 1.725 177.814 176.300 -0.352 0.000 0.987 106 D CA 1.238 55.089 54.000 -0.248 0.000 0.829 106 D CB -0.220 40.449 40.800 -0.219 0.000 0.961 106 D HN 0.216 nan 8.370 nan 0.000 0.460 107 L N -0.319 120.638 121.223 -0.444 0.000 2.127 107 L HA -0.088 4.252 4.340 0.001 0.000 0.211 107 L C 1.107 177.757 176.870 -0.367 0.000 1.089 107 L CA 1.260 55.804 54.840 -0.493 0.000 0.757 107 L CB -0.453 41.229 42.059 -0.629 0.000 0.899 107 L HN 0.284 nan 8.230 nan 0.000 0.434 108 W N -0.292 120.820 121.300 -0.314 0.000 3.330 108 W HA 0.221 4.882 4.660 0.001 0.000 0.348 108 W C 0.515 176.996 176.519 -0.063 0.000 1.205 108 W CA -0.302 56.872 57.345 -0.284 0.000 1.841 108 W CB -1.140 28.207 29.460 -0.188 0.000 1.084 108 W HN 0.344 nan 8.180 nan 0.000 0.665 109 H N -1.359 117.751 119.070 0.066 0.000 2.862 109 H HA -0.150 4.406 4.556 0.001 0.000 0.290 109 H C 0.855 176.219 175.328 0.061 0.000 1.211 109 H CA 0.882 56.939 56.048 0.015 0.000 1.140 109 H CB -1.712 28.009 29.762 -0.067 0.000 1.341 109 H HN 0.113 nan 8.280 nan 0.000 0.392 110 A N 1.156 124.018 122.820 0.070 0.000 2.462 110 A HA 0.398 4.718 4.320 0.001 0.000 0.243 110 A C -1.529 175.950 177.584 -0.175 0.000 1.076 110 A CA -0.879 50.972 52.037 -0.310 0.000 0.773 110 A CB 0.266 18.937 19.000 -0.548 0.000 1.010 110 A HN 0.040 nan 8.150 nan 0.000 0.493 111 P HA 0.213 nan 4.420 nan 0.000 0.265 111 P C -0.085 177.161 177.300 -0.090 0.000 1.187 111 P CA 0.465 63.507 63.100 -0.096 0.000 0.766 111 P CB 0.471 32.121 31.700 -0.084 0.000 0.820 112 A N 5.024 127.810 122.820 -0.057 0.000 2.548 112 A HA 0.217 4.537 4.320 0.001 0.000 0.247 112 A C -1.758 175.799 177.584 -0.044 0.000 1.067 112 A CA -0.737 51.271 52.037 -0.048 0.000 0.757 112 A CB -1.380 17.600 19.000 -0.033 0.000 0.996 112 A HN 0.438 nan 8.150 nan 0.000 0.504 113 P HA 0.022 nan 4.420 nan 0.000 0.262 113 P C 0.360 177.647 177.300 -0.022 0.000 1.182 113 P CA 0.233 63.315 63.100 -0.030 0.000 0.761 113 P CB 0.446 32.132 31.700 -0.023 0.000 0.795 114 K N 2.456 122.845 120.400 -0.019 0.000 2.569 114 K HA -0.074 4.247 4.320 0.001 0.000 0.193 114 K C 0.441 177.034 176.600 -0.011 0.000 1.026 114 K CA 0.709 56.988 56.287 -0.014 0.000 1.093 114 K CB -0.063 32.429 32.500 -0.013 0.000 0.849 114 K HN 0.553 nan 8.250 nan 0.000 0.509 115 N N -3.639 115.054 118.700 -0.011 0.000 2.994 115 N HA 0.086 4.827 4.740 0.001 0.000 0.287 115 N C 0.933 176.438 175.510 -0.008 0.000 0.846 115 N CA 0.198 53.243 53.050 -0.008 0.000 1.256 115 N CB 0.399 38.883 38.487 -0.005 0.000 1.330 115 N HN -0.048 nan 8.380 nan 0.000 1.205 116 G N -1.342 107.454 108.800 -0.007 0.000 4.554 116 G HA2 0.101 4.062 3.960 0.001 0.000 0.210 116 G HA3 0.101 4.062 3.960 0.001 0.000 0.210 116 G C -0.931 173.966 174.900 -0.006 0.000 0.674 116 G CA -0.001 45.094 45.100 -0.008 0.000 0.801 116 G HN 0.442 nan 8.290 nan 0.000 0.555 117 Q N 1.077 120.877 119.800 -0.001 0.000 2.323 117 Q HA 0.783 5.124 4.340 0.001 0.000 0.271 117 Q C -0.051 175.959 176.000 0.016 0.000 1.048 117 Q CA -0.037 55.771 55.803 0.009 0.000 0.792 117 Q CB 1.804 30.553 28.738 0.019 0.000 1.280 117 Q HN 0.537 nan 8.270 nan 0.000 0.441 118 A N 2.483 125.314 122.820 0.018 0.000 2.406 118 A HA 0.488 4.808 4.320 0.001 0.000 0.243 118 A C -0.568 177.071 177.584 0.091 0.000 1.082 118 A CA -0.384 51.668 52.037 0.025 0.000 0.786 118 A CB 0.489 19.489 19.000 0.001 0.000 1.029 118 A HN 0.581 nan 8.150 nan 0.000 0.495 119 V N 1.817 121.806 119.914 0.126 0.000 2.368 119 V HA 0.635 4.755 4.120 0.001 0.000 0.266 119 V C 0.807 177.162 176.094 0.435 0.000 1.045 119 V CA 0.962 63.403 62.300 0.235 0.000 0.899 119 V CB -0.048 31.903 31.823 0.214 0.000 1.006 119 V HN 1.470 nan 8.190 nan 0.000 0.470 120 G N 3.109 112.201 108.800 0.487 0.000 2.322 120 G HA2 0.566 4.527 3.960 0.001 0.000 0.295 120 G HA3 0.566 4.527 3.960 0.001 0.000 0.295 120 G C -1.057 174.171 174.900 0.547 0.000 1.369 120 G CA 0.077 45.543 45.100 0.610 0.000 0.821 120 G HN 0.697 nan 8.290 nan 0.000 0.536 121 T N -0.708 114.178 114.554 0.554 0.000 2.840 121 T HA 0.502 4.853 4.350 0.001 0.000 0.317 121 T C -1.062 173.911 174.700 0.456 0.000 1.401 121 T CA -0.624 61.791 62.100 0.525 0.000 1.028 121 T CB 1.674 70.849 68.868 0.512 0.000 1.317 121 T HN 0.807 nan 8.240 nan 0.000 0.495 122 N N 1.128 120.054 118.700 0.375 0.000 2.483 122 N HA 0.554 5.294 4.740 0.001 0.000 0.269 122 N C -0.387 174.898 175.510 -0.375 0.000 1.209 122 N CA 0.021 52.936 53.050 -0.224 0.000 0.969 122 N CB 1.314 39.606 38.487 -0.325 0.000 1.173 122 N HN 0.871 nan 8.380 nan 0.000 0.475 123 T N -0.727 113.479 114.554 -0.580 0.000 2.812 123 T HA 0.315 4.666 4.350 0.001 0.000 0.294 123 T C 1.044 175.442 174.700 -0.505 0.000 1.159 123 T CA -0.686 61.127 62.100 -0.478 0.000 1.008 123 T CB 0.701 69.402 68.868 -0.277 0.000 1.289 123 T HN 0.221 nan 8.240 nan 0.000 0.514 124 I N 1.048 121.400 120.570 -0.363 0.000 2.439 124 I HA 0.374 4.544 4.170 0.001 0.000 0.251 124 I C 1.359 177.377 176.117 -0.166 0.000 1.139 124 I CA 1.598 62.742 61.300 -0.260 0.000 1.438 124 I CB -0.570 37.331 38.000 -0.166 0.000 1.085 124 I HN 1.070 nan 8.210 nan 0.000 0.427 125 G N -2.794 105.904 108.800 -0.169 0.000 2.489 125 G HA2 0.231 4.192 3.960 0.001 0.000 0.305 125 G HA3 0.231 4.192 3.960 0.001 0.000 0.305 125 G C 0.200 175.032 174.900 -0.113 0.000 1.311 125 G CA 0.180 45.208 45.100 -0.119 0.000 0.813 125 G HN -0.214 nan 8.290 nan 0.000 0.480 126 S N -0.331 115.343 115.700 -0.044 0.000 2.423 126 S HA -0.050 4.420 4.470 0.001 0.000 0.231 126 S C 2.608 177.153 174.600 -0.092 0.000 1.014 126 S CA 1.768 59.951 58.200 -0.028 0.000 0.965 126 S CB -0.216 62.997 63.200 0.021 0.000 0.785 126 S HN 0.517 nan 8.310 nan 0.000 0.495 127 S N 1.286 116.932 115.700 -0.089 0.000 2.351 127 S HA -0.187 4.284 4.470 0.001 0.000 0.220 127 S C 1.934 176.441 174.600 -0.156 0.000 1.035 127 S CA 1.384 59.501 58.200 -0.138 0.000 1.031 127 S CB -0.397 62.767 63.200 -0.060 0.000 0.928 127 S HN 0.655 nan 8.310 nan 0.000 0.433 128 E N 1.121 121.257 120.200 -0.107 0.000 2.085 128 E HA -0.171 4.180 4.350 0.001 0.000 0.194 128 E C 2.150 178.654 176.600 -0.160 0.000 0.994 128 E CA 1.037 57.370 56.400 -0.111 0.000 0.801 128 E CB -0.282 29.350 29.700 -0.113 0.000 0.743 128 E HN 0.454 nan 8.360 nan 0.000 0.453 129 A N 0.532 123.267 122.820 -0.141 0.000 1.908 129 A HA -0.224 4.096 4.320 0.001 0.000 0.218 129 A C 2.478 179.958 177.584 -0.173 0.000 1.181 129 A CA 1.593 53.565 52.037 -0.107 0.000 0.627 129 A CB -0.961 18.026 19.000 -0.022 0.000 0.818 129 A HN 0.542 nan 8.150 nan 0.000 0.445 130 C N -0.830 118.305 119.300 -0.275 0.000 2.440 130 C HA -0.073 4.387 4.460 0.001 0.000 0.278 130 C C 2.911 177.459 174.990 -0.736 0.000 1.295 130 C CA 1.161 59.843 59.018 -0.561 0.000 1.738 130 C CB -0.989 26.180 27.740 -0.951 0.000 1.987 130 C HN 0.584 nan 8.230 nan 0.000 0.492 131 M N 0.731 120.011 119.600 -0.533 0.000 2.086 131 M HA -0.102 4.379 4.480 0.001 0.000 0.261 131 M C 2.106 178.143 176.300 -0.437 0.000 1.067 131 M CA 1.731 56.731 55.300 -0.500 0.000 1.116 131 M CB -1.503 30.967 32.600 -0.217 0.000 1.348 131 M HN 0.371 nan 8.290 nan 0.000 0.407 132 L N -0.459 120.602 121.223 -0.270 0.000 2.017 132 L HA -0.131 4.209 4.340 0.001 0.000 0.208 132 L C 2.742 179.766 176.870 0.257 0.000 1.073 132 L CA 1.429 56.216 54.840 -0.090 0.000 0.745 132 L CB -1.468 40.479 42.059 -0.185 0.000 0.894 132 L HN 0.397 nan 8.230 nan 0.000 0.432 133 G N -0.364 108.422 108.800 -0.023 0.000 2.422 133 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 133 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 133 G C 1.585 176.394 174.900 -0.151 0.000 1.146 133 G CA 0.733 45.780 45.100 -0.088 0.000 0.769 133 G HN 0.489 nan 8.290 nan 0.000 0.547 134 G N 0.655 109.175 108.800 -0.467 0.000 2.402 134 G HA2 -0.158 3.802 3.960 0.001 0.000 0.216 134 G HA3 -0.158 3.802 3.960 0.001 0.000 0.216 134 G C 1.889 176.669 174.900 -0.199 0.000 1.162 134 G CA 0.894 45.547 45.100 -0.746 0.000 0.777 134 G HN 0.405 nan 8.290 nan 0.000 0.539 135 M N 0.762 120.334 119.600 -0.046 0.000 2.117 135 M HA 0.008 4.489 4.480 0.001 0.000 0.262 135 M C 3.080 179.625 176.300 0.407 0.000 1.065 135 M CA 1.349 56.808 55.300 0.265 0.000 1.114 135 M CB -0.270 32.430 32.600 0.167 0.000 1.361 135 M HN 0.318 nan 8.290 nan 0.000 0.408 136 A N 0.238 123.265 122.820 0.345 0.000 1.908 136 A HA -0.227 4.093 4.320 0.001 0.000 0.218 136 A C 2.183 179.986 177.584 0.366 0.000 1.181 136 A CA 1.869 54.090 52.037 0.306 0.000 0.627 136 A CB -0.723 18.539 19.000 0.437 0.000 0.818 136 A HN 0.551 nan 8.150 nan 0.000 0.445 137 M N -0.639 119.159 119.600 0.330 0.000 2.086 137 M HA -0.191 4.290 4.480 0.001 0.000 0.261 137 M C 2.193 178.705 176.300 0.352 0.000 1.067 137 M CA 2.381 57.854 55.300 0.289 0.000 1.116 137 M CB -0.180 32.524 32.600 0.173 0.000 1.348 137 M HN 0.441 nan 8.290 nan 0.000 0.407 138 K N -0.405 120.240 120.400 0.408 0.000 2.057 138 K HA -0.219 4.102 4.320 0.001 0.000 0.207 138 K C 2.010 178.898 176.600 0.480 0.000 1.049 138 K CA 1.690 58.246 56.287 0.449 0.000 0.931 138 K CB -0.350 32.442 32.500 0.487 0.000 0.714 138 K HN 0.565 nan 8.250 nan 0.000 0.440 139 W N 1.473 122.925 121.300 0.254 0.000 2.358 139 W HA -0.142 4.519 4.660 0.001 0.000 0.303 139 W C 2.120 178.733 176.519 0.157 0.000 1.208 139 W CA 1.078 58.532 57.345 0.182 0.000 1.274 139 W CB -0.108 29.409 29.460 0.095 0.000 1.138 139 W HN 0.195 nan 8.180 nan 0.000 0.515 140 R N -0.940 119.787 120.500 0.377 0.000 2.073 140 R HA -0.232 4.109 4.340 0.001 0.000 0.234 140 R C 1.997 178.435 176.300 0.230 0.000 1.134 140 R CA 2.098 58.351 56.100 0.254 0.000 0.952 140 R CB -1.280 29.166 30.300 0.243 0.000 0.850 140 R HN 0.229 nan 8.270 nan 0.000 0.433 141 W N 1.945 123.308 121.300 0.106 0.000 2.358 141 W HA -0.148 4.513 4.660 0.001 0.000 0.303 141 W C 2.024 178.559 176.519 0.028 0.000 1.208 141 W CA 1.213 58.600 57.345 0.070 0.000 1.274 141 W CB -0.071 29.438 29.460 0.082 0.000 1.138 141 W HN -0.117 nan 8.180 nan 0.000 0.515 142 R N 0.420 120.924 120.500 0.006 0.000 2.073 142 R HA -0.157 4.183 4.340 0.001 0.000 0.234 142 R C 2.230 178.346 176.300 -0.305 0.000 1.134 142 R CA 1.891 57.791 56.100 -0.334 0.000 0.952 142 R CB -0.646 29.527 30.300 -0.210 0.000 0.850 142 R HN 0.224 nan 8.270 nan 0.000 0.433 143 K N 0.290 120.606 120.400 -0.140 0.000 2.113 143 K HA -0.169 4.151 4.320 0.001 0.000 0.208 143 K C 2.244 178.765 176.600 -0.133 0.000 1.047 143 K CA 1.390 57.619 56.287 -0.096 0.000 0.928 143 K CB -0.074 32.423 32.500 -0.005 0.000 0.716 143 K HN 0.175 nan 8.250 nan 0.000 0.446 144 R N 0.080 120.483 120.500 -0.161 0.000 2.075 144 R HA -0.054 4.287 4.340 0.001 0.000 0.230 144 R C 2.401 178.561 176.300 -0.234 0.000 1.140 144 R CA 1.463 57.466 56.100 -0.162 0.000 0.928 144 R CB -0.278 29.942 30.300 -0.134 0.000 0.834 144 R HN 0.141 nan 8.270 nan 0.000 0.429 145 M N 1.063 120.411 119.600 -0.420 0.000 2.106 145 M HA -0.199 4.281 4.480 0.001 0.000 0.259 145 M C 1.900 178.045 176.300 -0.259 0.000 1.068 145 M CA 1.761 56.819 55.300 -0.403 0.000 1.100 145 M CB -1.020 31.166 32.600 -0.690 0.000 1.351 145 M HN 0.219 nan 8.290 nan 0.000 0.404 146 E N 0.171 120.221 120.200 -0.249 0.000 2.153 146 E HA -0.101 4.250 4.350 0.001 0.000 0.194 146 E C 2.001 178.533 176.600 -0.113 0.000 0.988 146 E CA 1.210 57.514 56.400 -0.161 0.000 0.811 146 E CB -0.193 29.420 29.700 -0.144 0.000 0.746 146 E HN 0.558 nan 8.360 nan 0.000 0.466 147 A N 0.994 123.749 122.820 -0.110 0.000 2.067 147 A HA 0.147 4.467 4.320 0.001 0.000 0.217 147 A C 2.160 179.703 177.584 -0.069 0.000 1.156 147 A CA 1.086 53.078 52.037 -0.075 0.000 0.683 147 A CB -0.039 18.922 19.000 -0.063 0.000 0.808 147 A HN 0.241 nan 8.150 nan 0.000 0.455 148 A N -1.838 120.930 122.820 -0.087 0.000 2.308 148 A HA 0.445 4.766 4.320 0.001 0.000 0.217 148 A C 1.680 179.225 177.584 -0.065 0.000 1.216 148 A CA 1.023 53.018 52.037 -0.070 0.000 0.864 148 A CB -0.680 18.274 19.000 -0.077 0.000 0.902 148 A HN 1.727 nan 8.150 nan 0.000 0.499 149 G N -0.520 108.236 108.800 -0.074 0.000 2.153 149 G HA2 -0.268 3.692 3.960 0.001 0.000 0.252 149 G HA3 -0.268 3.692 3.960 0.001 0.000 0.252 149 G C 0.185 175.048 174.900 -0.062 0.000 0.994 149 G CA 0.855 45.919 45.100 -0.061 0.000 0.698 149 G HN 0.517 nan 8.290 nan 0.000 0.521 150 K N 0.453 120.802 120.400 -0.086 0.000 2.087 150 K HA 0.629 4.950 4.320 0.001 0.000 0.255 150 K C -2.257 174.288 176.600 -0.091 0.000 0.988 150 K CA -1.993 54.249 56.287 -0.075 0.000 0.915 150 K CB 0.724 33.177 32.500 -0.079 0.000 1.043 150 K HN 0.038 nan 8.250 nan 0.000 0.457 151 P HA 0.112 nan 4.420 nan 0.000 0.280 151 P C -0.547 176.742 177.300 -0.017 0.000 1.244 151 P CA -0.353 62.734 63.100 -0.021 0.000 0.784 151 P CB 0.776 32.490 31.700 0.023 0.000 0.913 152 T N -2.404 112.132 114.554 -0.029 0.000 3.258 152 T HA 0.135 4.486 4.350 0.001 0.000 0.259 152 T C 0.673 175.519 174.700 0.243 0.000 0.963 152 T CA -0.186 61.935 62.100 0.035 0.000 0.919 152 T CB -0.699 68.073 68.868 -0.160 0.000 1.110 152 T HN 0.271 nan 8.240 nan 0.000 0.550 153 D N 1.511 122.025 120.400 0.190 0.000 2.305 153 D HA 0.027 4.668 4.640 0.001 0.000 0.206 153 D C 0.788 177.177 176.300 0.147 0.000 0.974 153 D CA 0.396 54.481 54.000 0.142 0.000 0.871 153 D CB 0.234 41.086 40.800 0.086 0.000 0.947 153 D HN 0.368 nan 8.370 nan 0.000 0.516 154 K N 0.682 121.196 120.400 0.190 0.000 2.877 154 K HA 0.325 4.646 4.320 0.001 0.000 0.176 154 K C -2.642 173.979 176.600 0.036 0.000 1.075 154 K CA -1.626 54.725 56.287 0.107 0.000 0.939 154 K CB 1.900 34.453 32.500 0.089 0.000 1.237 154 K HN 0.118 nan 8.250 nan 0.000 0.607 155 P HA 0.033 nan 4.420 nan 0.000 0.271 155 P C -1.001 176.127 177.300 -0.288 0.000 1.216 155 P CA -0.338 62.466 63.100 -0.493 0.000 0.776 155 P CB 0.626 32.003 31.700 -0.538 0.000 0.881 156 N N 1.643 120.144 118.700 -0.332 0.000 2.455 156 N HA 0.605 5.346 4.740 0.001 0.000 0.278 156 N C -1.790 173.618 175.510 -0.171 0.000 1.291 156 N CA -0.921 52.026 53.050 -0.171 0.000 0.780 156 N CB 1.127 39.552 38.487 -0.105 0.000 1.520 156 N HN 0.189 nan 8.380 nan 0.000 0.486 157 L N 1.432 122.603 121.223 -0.087 0.000 2.409 157 L HA 0.619 4.959 4.340 0.001 0.000 0.272 157 L C -1.520 175.292 176.870 -0.098 0.000 0.980 157 L CA -0.807 53.985 54.840 -0.079 0.000 0.826 157 L CB 1.676 43.746 42.059 0.019 0.000 1.268 157 L HN 0.574 nan 8.230 nan 0.000 0.407 158 V N 4.817 124.655 119.914 -0.127 0.000 2.439 158 V HA 0.652 4.772 4.120 0.001 0.000 0.282 158 V C 0.391 176.389 176.094 -0.160 0.000 1.039 158 V CA -0.258 61.967 62.300 -0.126 0.000 0.913 158 V CB 1.323 33.071 31.823 -0.126 0.000 0.983 158 V HN 1.016 nan 8.190 nan 0.000 0.460 159 C N 2.452 121.670 119.300 -0.138 0.000 3.284 159 C HA 0.967 5.428 4.460 0.001 0.000 0.348 159 C C 0.480 175.424 174.990 -0.076 0.000 1.448 159 C CA -0.042 58.880 59.018 -0.160 0.000 1.223 159 C CB 1.159 28.741 27.740 -0.263 0.000 1.588 159 C HN 0.986 nan 8.230 nan 0.000 0.451 160 G N -0.416 108.358 108.800 -0.042 0.000 2.940 160 G HA2 0.758 4.718 3.960 0.001 0.000 0.164 160 G HA3 0.758 4.718 3.960 0.001 0.000 0.164 160 G C -2.545 172.414 174.900 0.098 0.000 1.326 160 G CA -0.749 44.379 45.100 0.047 0.000 1.020 160 G HN 0.804 nan 8.290 nan 0.000 0.586 161 P HA 0.160 nan 4.420 nan 0.000 0.241 161 P C 0.530 178.064 177.300 0.390 0.000 1.760 161 P CA -0.140 63.139 63.100 0.298 0.000 1.081 161 P CB -0.219 31.687 31.700 0.344 0.000 1.975 162 V N -0.266 119.815 119.914 0.277 0.000 3.185 162 V HA 0.191 4.312 4.120 0.001 0.000 0.305 162 V C 0.673 177.017 176.094 0.416 0.000 1.090 162 V CA -0.572 61.892 62.300 0.274 0.000 1.107 162 V CB 0.308 32.226 31.823 0.159 0.000 1.061 162 V HN 0.264 nan 8.190 nan 0.000 0.480 163 Q N 0.715 120.724 119.800 0.348 0.000 2.312 163 Q HA 0.274 4.615 4.340 0.001 0.000 0.236 163 Q C 1.018 177.232 176.000 0.356 0.000 0.965 163 Q CA -0.171 55.774 55.803 0.237 0.000 0.894 163 Q CB 1.390 30.158 28.738 0.050 0.000 1.225 163 Q HN 0.926 nan 8.270 nan 0.000 0.478 164 I N 1.984 122.724 120.570 0.283 0.000 2.381 164 I HA -0.374 3.797 4.170 0.001 0.000 0.255 164 I C 2.233 178.436 176.117 0.144 0.000 1.140 164 I CA 1.642 63.077 61.300 0.225 0.000 1.404 164 I CB -0.021 37.936 38.000 -0.070 0.000 1.075 164 I HN 0.861 nan 8.210 nan 0.000 0.433 165 C N -0.868 118.440 119.300 0.014 0.000 2.410 165 C HA -0.169 4.291 4.460 0.001 0.000 0.281 165 C C 2.288 177.158 174.990 -0.199 0.000 1.318 165 C CA 0.106 59.039 59.018 -0.142 0.000 1.776 165 C CB -2.100 25.461 27.740 -0.299 0.000 1.942 165 C HN 0.709 nan 8.230 nan 0.000 0.508 166 W N -0.033 121.321 121.300 0.089 0.000 2.476 166 W HA 0.071 4.732 4.660 0.001 0.000 0.281 166 W C 2.958 179.503 176.519 0.044 0.000 1.230 166 W CA 1.036 58.420 57.345 0.066 0.000 1.287 166 W CB -0.542 28.899 29.460 -0.031 0.000 1.108 166 W HN 0.444 nan 8.180 nan 0.000 0.567 167 H N 0.425 119.629 119.070 0.222 0.000 2.389 167 H HA -0.069 4.488 4.556 0.001 0.000 0.299 167 H C 1.837 177.136 175.328 -0.048 0.000 1.081 167 H CA 1.427 57.535 56.048 0.099 0.000 1.345 167 H CB -0.085 29.711 29.762 0.056 0.000 1.393 167 H HN 0.235 nan 8.280 nan 0.000 0.520 168 K N 0.185 120.572 120.400 -0.022 0.000 2.057 168 K HA -0.125 4.195 4.320 0.001 0.000 0.206 168 K C 2.104 178.500 176.600 -0.340 0.000 1.050 168 K CA 1.080 57.095 56.287 -0.453 0.000 0.935 168 K CB -0.243 32.054 32.500 -0.338 0.000 0.715 168 K HN 0.087 nan 8.250 nan 0.000 0.439 169 F N 1.984 121.922 119.950 -0.019 0.000 2.095 169 F HA -0.218 4.309 4.527 0.001 0.000 0.298 169 F C 2.171 178.179 175.800 0.346 0.000 1.104 169 F CA 1.457 59.625 58.000 0.279 0.000 1.232 169 F CB -0.516 38.502 39.000 0.031 0.000 0.987 169 F HN -0.024 nan 8.300 nan 0.000 0.475 170 A N 0.535 123.362 122.820 0.012 0.000 1.883 170 A HA -0.243 4.078 4.320 0.001 0.000 0.217 170 A C 2.287 179.815 177.584 -0.093 0.000 1.186 170 A CA 2.067 54.058 52.037 -0.077 0.000 0.624 170 A CB -0.915 18.128 19.000 0.071 0.000 0.822 170 A HN 0.484 nan 8.150 nan 0.000 0.444 171 R N -1.529 118.915 120.500 -0.093 0.000 2.070 171 R HA -0.142 4.198 4.340 0.001 0.000 0.233 171 R C 1.920 178.229 176.300 0.015 0.000 1.137 171 R CA 1.948 58.003 56.100 -0.074 0.000 0.945 171 R CB -0.640 29.565 30.300 -0.157 0.000 0.845 171 R HN 0.541 nan 8.270 nan 0.000 0.430 172 Y N -1.428 118.830 120.300 -0.071 0.000 2.352 172 Y HA -0.119 4.432 4.550 0.001 0.000 0.292 172 Y C 1.257 176.873 175.900 -0.474 0.000 1.136 172 Y CA 0.131 58.046 58.100 -0.309 0.000 1.227 172 Y CB -0.301 37.862 38.460 -0.495 0.000 0.991 172 Y HN 0.225 nan 8.280 nan 0.000 0.545 173 W N 0.742 121.973 121.300 -0.114 0.000 2.926 173 W HA 0.179 4.840 4.660 0.001 0.000 0.419 173 W C -0.410 176.020 176.519 -0.148 0.000 0.993 173 W CA -0.291 56.963 57.345 -0.152 0.000 2.025 173 W CB 0.048 29.300 29.460 -0.346 0.000 1.152 173 W HN 0.066 nan 8.180 nan 0.000 0.659 174 D N 1.105 121.517 120.400 0.020 0.000 2.735 174 D HA -0.154 4.487 4.640 0.001 0.000 0.235 174 D C -0.399 175.901 176.300 -0.000 0.000 1.175 174 D CA 0.846 54.853 54.000 0.012 0.000 0.683 174 D CB -1.433 39.385 40.800 0.030 0.000 1.008 174 D HN -0.126 nan 8.370 nan 0.000 0.416 175 V N 0.706 120.594 119.914 -0.044 0.000 2.540 175 V HA 0.177 4.298 4.120 0.001 0.000 0.302 175 V C 0.617 176.699 176.094 -0.021 0.000 1.035 175 V CA -0.856 61.419 62.300 -0.041 0.000 0.873 175 V CB 2.204 34.007 31.823 -0.033 0.000 0.992 175 V HN 0.144 nan 8.190 nan 0.000 0.428 176 E N 4.276 124.460 120.200 -0.026 0.000 2.366 176 E HA 0.115 4.466 4.350 0.001 0.000 0.266 176 E C -0.858 175.738 176.600 -0.007 0.000 1.015 176 E CA -0.386 56.007 56.400 -0.011 0.000 0.906 176 E CB 0.746 30.436 29.700 -0.017 0.000 0.979 176 E HN 0.472 nan 8.360 nan 0.000 0.443 177 L N 6.602 127.830 121.223 0.010 0.000 2.261 177 L HA 0.254 4.595 4.340 0.001 0.000 0.289 177 L C -0.415 176.449 176.870 -0.010 0.000 1.059 177 L CA -0.104 54.738 54.840 0.004 0.000 0.816 177 L CB 0.468 42.529 42.059 0.004 0.000 1.191 177 L HN 0.649 nan 8.230 nan 0.000 0.431 178 R N 4.281 124.763 120.500 -0.030 0.000 2.755 178 R HA 0.166 4.507 4.340 0.001 0.000 0.268 178 R C -0.212 176.066 176.300 -0.036 0.000 1.295 178 R CA -0.243 55.840 56.100 -0.029 0.000 1.379 178 R CB 0.614 30.890 30.300 -0.040 0.000 1.170 178 R HN 0.562 nan 8.270 nan 0.000 0.584 179 E N 3.319 123.508 120.200 -0.018 0.000 2.152 179 E HA 0.087 4.438 4.350 0.001 0.000 0.285 179 E C -0.489 176.113 176.600 0.004 0.000 1.043 179 E CA -0.824 55.570 56.400 -0.011 0.000 0.839 179 E CB 0.621 30.332 29.700 0.018 0.000 1.069 179 E HN 0.248 nan 8.360 nan 0.000 0.399 180 I N 7.541 128.109 120.570 -0.002 0.000 2.662 180 I HA 0.053 4.223 4.170 0.001 0.000 0.285 180 I C -2.042 174.083 176.117 0.012 0.000 1.161 180 I CA -1.825 59.477 61.300 0.003 0.000 1.415 180 I CB 0.266 38.269 38.000 0.005 0.000 1.385 180 I HN 0.530 nan 8.210 nan 0.000 0.552 181 P HA 0.078 nan 4.420 nan 0.000 0.266 181 P C -0.269 177.015 177.300 -0.026 0.000 1.195 181 P CA -0.240 62.857 63.100 -0.005 0.000 0.768 181 P CB 0.443 32.138 31.700 -0.008 0.000 0.838 182 M N 3.982 123.555 119.600 -0.045 0.000 2.200 182 M HA 0.216 4.697 4.480 0.001 0.000 0.355 182 M C 0.113 176.358 176.300 -0.091 0.000 1.283 182 M CA 0.625 55.867 55.300 -0.096 0.000 1.124 182 M CB 0.248 32.782 32.600 -0.110 0.000 1.625 182 M HN 0.282 nan 8.290 nan 0.000 0.463 183 R N 3.826 124.260 120.500 -0.110 0.000 2.740 183 R HA 0.505 4.846 4.340 0.001 0.000 0.273 183 R C -2.789 173.456 176.300 -0.091 0.000 0.998 183 R CA -1.925 54.126 56.100 -0.081 0.000 0.900 183 R CB 1.617 31.885 30.300 -0.053 0.000 1.223 183 R HN 0.377 nan 8.270 nan 0.000 0.466 184 P HA 0.011 nan 4.420 nan 0.000 0.264 184 P C 0.551 177.823 177.300 -0.046 0.000 1.193 184 P CA 1.147 64.212 63.100 -0.058 0.000 0.763 184 P CB 0.660 32.335 31.700 -0.041 0.000 0.810 185 G N 2.723 111.497 108.800 -0.042 0.000 2.317 185 G HA2 -0.210 3.750 3.960 0.001 0.000 0.227 185 G HA3 -0.210 3.750 3.960 0.001 0.000 0.227 185 G C -0.204 174.682 174.900 -0.024 0.000 1.042 185 G CA 0.281 45.370 45.100 -0.020 0.000 0.623 185 G HN 0.701 nan 8.290 nan 0.000 0.509 186 Q N -0.043 119.719 119.800 -0.063 0.000 2.961 186 Q HA 0.646 4.986 4.340 0.001 0.000 0.223 186 Q C 0.482 176.367 176.000 -0.191 0.000 0.859 186 Q CA -0.704 55.053 55.803 -0.078 0.000 0.771 186 Q CB 0.349 29.082 28.738 -0.009 0.000 1.389 186 Q HN 0.323 nan 8.270 nan 0.000 0.460 187 L N 0.890 121.846 121.223 -0.444 0.000 2.552 187 L HA 0.225 4.565 4.340 0.001 0.000 0.227 187 L C -0.237 176.162 176.870 -0.786 0.000 1.146 187 L CA 0.674 55.092 54.840 -0.705 0.000 0.858 187 L CB -0.179 41.258 42.059 -1.037 0.000 0.969 187 L HN 0.404 nan 8.230 nan 0.000 0.451 188 F N -1.417 118.558 119.950 0.042 0.000 2.639 188 F HA 0.407 4.934 4.527 0.001 0.000 0.339 188 F C 0.342 176.159 175.800 0.029 0.000 1.071 188 F CA -1.540 56.483 58.000 0.040 0.000 0.994 188 F CB 0.993 40.018 39.000 0.041 0.000 1.341 188 F HN -0.311 nan 8.300 nan 0.000 0.498 189 M N 3.566 123.307 119.600 0.234 0.000 2.220 189 M HA 0.180 4.661 4.480 0.001 0.000 0.343 189 M C -0.849 175.518 176.300 0.112 0.000 1.470 189 M CA -0.239 55.130 55.300 0.114 0.000 1.161 189 M CB -0.265 32.370 32.600 0.059 0.000 1.737 189 M HN 0.657 nan 8.290 nan 0.000 0.464 190 D N 5.446 125.898 120.400 0.088 0.000 2.332 190 D HA 0.371 5.012 4.640 0.001 0.000 0.252 190 D C -2.528 173.799 176.300 0.045 0.000 1.050 190 D CA -1.796 52.254 54.000 0.083 0.000 0.970 190 D CB 0.463 41.311 40.800 0.080 0.000 1.141 190 D HN 0.271 nan 8.370 nan 0.000 0.485 191 P HA -0.191 nan 4.420 nan 0.000 0.215 191 P C 1.485 178.787 177.300 0.004 0.000 1.157 191 P CA 1.768 64.881 63.100 0.022 0.000 0.874 191 P CB 0.199 31.921 31.700 0.037 0.000 0.790 192 K N -0.037 120.373 120.400 0.017 0.000 1.991 192 K HA -0.168 4.152 4.320 0.001 0.000 0.212 192 K C 2.170 178.768 176.600 -0.004 0.000 1.049 192 K CA 1.623 57.917 56.287 0.011 0.000 0.932 192 K CB -0.221 32.292 32.500 0.021 0.000 0.717 192 K HN -0.081 nan 8.250 nan 0.000 0.441 193 R N 0.245 120.745 120.500 -0.000 0.000 2.152 193 R HA -0.094 4.247 4.340 0.001 0.000 0.232 193 R C 2.397 178.676 176.300 -0.034 0.000 1.117 193 R CA 1.555 57.649 56.100 -0.010 0.000 0.981 193 R CB -0.265 30.035 30.300 0.001 0.000 0.870 193 R HN 0.401 nan 8.270 nan 0.000 0.451 194 M N 0.410 119.984 119.600 -0.043 0.000 2.067 194 M HA -0.172 4.308 4.480 0.001 0.000 0.260 194 M C 1.716 177.929 176.300 -0.145 0.000 1.069 194 M CA 1.762 57.012 55.300 -0.083 0.000 1.117 194 M CB -0.001 32.553 32.600 -0.077 0.000 1.334 194 M HN 0.070 nan 8.290 nan 0.000 0.407 195 I N 1.445 121.923 120.570 -0.154 0.000 2.286 195 I HA -0.261 3.910 4.170 0.001 0.000 0.248 195 I C 2.084 178.102 176.117 -0.165 0.000 1.115 195 I CA 1.625 62.775 61.300 -0.250 0.000 1.392 195 I CB -0.664 37.253 38.000 -0.138 0.000 1.065 195 I HN 0.400 nan 8.210 nan 0.000 0.418 196 E N -0.025 120.133 120.200 -0.070 0.000 2.204 196 E HA -0.175 4.175 4.350 0.001 0.000 0.195 196 E C 2.051 178.630 176.600 -0.035 0.000 0.990 196 E CA 1.143 57.528 56.400 -0.024 0.000 0.821 196 E CB -0.220 29.475 29.700 -0.007 0.000 0.750 196 E HN 0.534 nan 8.360 nan 0.000 0.477 197 A N 0.267 123.044 122.820 -0.071 0.000 2.195 197 A HA 0.060 4.381 4.320 0.001 0.000 0.210 197 A C 0.962 178.494 177.584 -0.087 0.000 1.165 197 A CA -0.150 51.849 52.037 -0.064 0.000 0.806 197 A CB 0.164 19.125 19.000 -0.064 0.000 0.847 197 A HN 0.186 nan 8.150 nan 0.000 0.482 198 C N 1.405 120.604 119.300 -0.168 0.000 2.466 198 C HA 0.607 5.067 4.460 0.001 0.000 0.379 198 C C 0.189 175.173 174.990 -0.010 0.000 1.251 198 C CA -0.099 58.796 59.018 -0.206 0.000 2.263 198 C CB 0.333 27.736 27.740 -0.562 0.000 2.511 198 C HN 0.790 nan 8.230 nan 0.000 0.573 199 D N 0.055 120.516 120.400 0.103 0.000 2.946 199 D HA 0.218 4.859 4.640 0.001 0.000 0.337 199 D C 0.087 176.537 176.300 0.250 0.000 1.332 199 D CA -0.588 53.551 54.000 0.232 0.000 0.935 199 D CB 0.098 40.988 40.800 0.150 0.000 1.440 199 D HN 0.288 nan 8.370 nan 0.000 0.540 200 E N -0.534 119.806 120.200 0.233 0.000 2.265 200 E HA -0.032 4.319 4.350 0.001 0.000 0.196 200 E C 0.847 177.695 176.600 0.415 0.000 0.996 200 E CA 1.029 57.588 56.400 0.264 0.000 0.832 200 E CB -0.352 29.459 29.700 0.186 0.000 0.756 200 E HN 0.320 nan 8.360 nan 0.000 0.491 201 N N 0.051 118.940 118.700 0.315 0.000 2.336 201 N HA 0.007 4.748 4.740 0.001 0.000 0.189 201 N C -0.324 175.087 175.510 -0.164 0.000 1.113 201 N CA 0.293 53.525 53.050 0.303 0.000 0.858 201 N CB 0.402 38.993 38.487 0.173 0.000 0.970 201 N HN 0.021 nan 8.380 nan 0.000 0.471 202 T N 2.444 116.965 114.554 -0.055 0.000 2.751 202 T HA 0.103 4.454 4.350 0.001 0.000 0.290 202 T C 1.924 176.443 174.700 -0.302 0.000 0.919 202 T CA -0.195 61.800 62.100 -0.175 0.000 1.136 202 T CB 0.245 69.080 68.868 -0.055 0.000 0.875 202 T HN 0.244 nan 8.240 nan 0.000 0.532 203 I N 0.991 121.242 120.570 -0.532 0.000 2.830 203 I HA 0.364 4.534 4.170 0.001 0.000 0.263 203 I C 0.993 177.079 176.117 -0.051 0.000 1.230 203 I CA 0.112 61.169 61.300 -0.406 0.000 1.480 203 I CB -0.145 37.640 38.000 -0.358 0.000 1.095 203 I HN 0.654 nan 8.210 nan 0.000 0.455 204 G N 0.105 108.860 108.800 -0.075 0.000 2.321 204 G HA2 0.394 4.354 3.960 0.001 0.000 0.298 204 G HA3 0.394 4.354 3.960 0.001 0.000 0.298 204 G C -1.695 173.148 174.900 -0.095 0.000 1.385 204 G CA -0.465 44.613 45.100 -0.036 0.000 0.856 204 G HN -0.064 nan 8.290 nan 0.000 0.584 205 V N -0.273 119.581 119.914 -0.101 0.000 2.628 205 V HA 0.662 4.783 4.120 0.001 0.000 0.306 205 V C -0.132 175.851 176.094 -0.186 0.000 1.045 205 V CA -0.692 61.521 62.300 -0.146 0.000 0.905 205 V CB 1.822 33.569 31.823 -0.126 0.000 0.997 205 V HN 0.777 nan 8.190 nan 0.000 0.436 206 V N 6.517 126.263 119.914 -0.281 0.000 2.266 206 V HA 0.342 4.462 4.120 0.001 0.000 0.271 206 V C -2.505 173.409 176.094 -0.299 0.000 1.032 206 V CA -1.637 60.431 62.300 -0.386 0.000 0.806 206 V CB 1.263 32.574 31.823 -0.854 0.000 1.052 206 V HN 0.738 nan 8.190 nan 0.000 0.449 207 P HA 0.321 nan 4.420 nan 0.000 0.278 207 P C -0.175 177.054 177.300 -0.119 0.000 1.238 207 P CA -0.092 62.932 63.100 -0.127 0.000 0.794 207 P CB 0.715 32.363 31.700 -0.086 0.000 0.955 208 T N 3.310 117.818 114.554 -0.076 0.000 2.832 208 T HA 0.248 4.598 4.350 0.001 0.000 0.313 208 T C -0.271 174.408 174.700 -0.036 0.000 1.035 208 T CA -0.038 62.037 62.100 -0.042 0.000 0.950 208 T CB -0.624 68.238 68.868 -0.009 0.000 0.984 208 T HN 0.165 nan 8.240 nan 0.000 0.486 209 F N 3.733 123.534 119.950 -0.248 0.000 2.659 209 F HA 0.478 5.006 4.527 0.001 0.000 0.360 209 F C 1.067 176.795 175.800 -0.120 0.000 1.218 209 F CA -0.562 57.224 58.000 -0.357 0.000 1.317 209 F CB -0.591 38.003 39.000 -0.677 0.000 1.697 209 F HN 0.775 nan 8.300 nan 0.000 0.637 210 G N 2.681 111.394 108.800 -0.146 0.000 2.314 210 G HA2 0.000 3.961 3.960 0.001 0.000 0.286 210 G HA3 0.000 3.961 3.960 0.001 0.000 0.286 210 G C -1.126 173.721 174.900 -0.089 0.000 1.270 210 G CA -0.817 44.195 45.100 -0.146 0.000 1.277 210 G HN 0.306 nan 8.290 nan 0.000 0.635 211 V N 2.205 122.056 119.914 -0.104 0.000 2.540 211 V HA 0.149 4.269 4.120 0.001 0.000 0.297 211 V C 2.126 178.225 176.094 0.007 0.000 1.024 211 V CA 1.105 63.400 62.300 -0.007 0.000 1.105 211 V CB 0.726 32.625 31.823 0.126 0.000 0.938 211 V HN 0.787 nan 8.190 nan 0.000 0.482 212 T N 4.020 118.474 114.554 -0.168 0.000 2.665 212 T HA -0.227 4.123 4.350 0.001 0.000 0.268 212 T C 1.441 176.086 174.700 -0.091 0.000 1.035 212 T CA 2.249 64.192 62.100 -0.262 0.000 1.151 212 T CB -0.388 68.063 68.868 -0.695 0.000 0.862 212 T HN 0.727 nan 8.240 nan 0.000 0.438 213 Y N 1.723 122.141 120.300 0.196 0.000 2.373 213 Y HA -0.005 4.546 4.550 0.001 0.000 0.293 213 Y C 2.887 178.981 175.900 0.323 0.000 1.129 213 Y CA 1.043 59.298 58.100 0.259 0.000 1.226 213 Y CB -0.808 37.798 38.460 0.243 0.000 1.000 213 Y HN 0.448 nan 8.280 nan 0.000 0.549 214 T N -6.582 108.193 114.554 0.367 0.000 2.980 214 T HA 0.486 4.836 4.350 0.001 0.000 0.252 214 T C 1.735 176.528 174.700 0.155 0.000 0.962 214 T CA 0.519 62.784 62.100 0.275 0.000 0.932 214 T CB 0.372 69.454 68.868 0.357 0.000 1.188 214 T HN 0.338 nan 8.240 nan 0.000 0.500 215 G N 1.815 110.675 108.800 0.099 0.000 2.195 215 G HA2 -0.198 3.762 3.960 0.001 0.000 0.224 215 G HA3 -0.198 3.762 3.960 0.001 0.000 0.224 215 G C -0.061 174.699 174.900 -0.234 0.000 0.990 215 G CA -0.162 44.920 45.100 -0.029 0.000 0.639 215 G HN 0.625 nan 8.290 nan 0.000 0.514 216 N N 0.099 118.652 118.700 -0.244 0.000 2.503 216 N HA 0.413 5.153 4.740 0.001 0.000 0.267 216 N C -0.551 174.580 175.510 -0.632 0.000 1.214 216 N CA 0.129 52.886 53.050 -0.489 0.000 0.959 216 N CB 0.486 38.610 38.487 -0.606 0.000 1.142 216 N HN 0.103 nan 8.380 nan 0.000 0.455 217 Y N 0.653 120.503 120.300 -0.751 0.000 2.310 217 Y HA 0.166 4.716 4.550 0.001 0.000 0.326 217 Y C 0.797 176.126 175.900 -0.952 0.000 1.151 217 Y CA -0.401 57.117 58.100 -0.970 0.000 1.195 217 Y CB 0.672 38.324 38.460 -1.347 0.000 1.210 217 Y HN 0.294 nan 8.280 nan 0.000 0.483 218 E N 3.127 123.056 120.200 -0.452 0.000 2.109 218 E HA 0.233 4.583 4.350 0.001 0.000 0.278 218 E C -1.363 175.113 176.600 -0.207 0.000 0.954 218 E CA -0.578 55.647 56.400 -0.292 0.000 0.779 218 E CB 0.695 30.321 29.700 -0.124 0.000 1.093 218 E HN 0.333 nan 8.360 nan 0.000 0.401 219 F N 4.322 124.316 119.950 0.074 0.000 2.466 219 F HA 0.168 4.695 4.527 0.001 0.000 0.363 219 F C -1.419 174.411 175.800 0.049 0.000 1.109 219 F CA -2.087 55.969 58.000 0.094 0.000 1.161 219 F CB 0.631 39.678 39.000 0.079 0.000 1.117 219 F HN 0.421 nan 8.300 nan 0.000 0.539 220 P HA -0.196 nan 4.420 nan 0.000 0.218 220 P C 1.653 179.019 177.300 0.110 0.000 1.149 220 P CA 1.033 64.183 63.100 0.083 0.000 0.817 220 P CB 0.173 31.868 31.700 -0.008 0.000 0.785 221 Q N -0.114 119.750 119.800 0.107 0.000 2.030 221 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 221 Q C -0.639 175.414 176.000 0.089 0.000 0.986 221 Q CA 2.698 58.533 55.803 0.054 0.000 0.843 221 Q CB -1.585 27.151 28.738 -0.003 0.000 0.904 221 Q HN 0.205 nan 8.270 nan 0.000 0.420 222 P HA -0.146 nan 4.420 nan 0.000 0.218 222 P C 0.822 178.174 177.300 0.087 0.000 1.149 222 P CA 1.157 64.304 63.100 0.079 0.000 0.817 222 P CB -0.026 31.723 31.700 0.082 0.000 0.785 223 L N -1.807 119.472 121.223 0.094 0.000 2.093 223 L HA -0.183 4.158 4.340 0.001 0.000 0.208 223 L C 2.708 179.614 176.870 0.060 0.000 1.085 223 L CA 1.277 56.151 54.840 0.058 0.000 0.755 223 L CB -1.138 40.944 42.059 0.038 0.000 0.904 223 L HN 0.155 nan 8.230 nan 0.000 0.435 224 H N 0.717 119.787 119.070 0.000 0.000 2.353 224 H HA -0.172 4.385 4.556 0.001 0.000 0.300 224 H C 1.644 176.979 175.328 0.012 0.000 1.090 224 H CA 1.820 57.866 56.048 -0.003 0.000 1.327 224 H CB 0.167 29.918 29.762 -0.018 0.000 1.383 224 H HN 0.330 nan 8.280 nan 0.000 0.508 225 D N 0.501 121.021 120.400 0.200 0.000 2.097 225 D HA -0.110 4.530 4.640 0.001 0.000 0.195 225 D C 2.259 178.611 176.300 0.087 0.000 0.989 225 D CA 1.297 55.379 54.000 0.138 0.000 0.827 225 D CB -0.508 40.345 40.800 0.088 0.000 0.966 225 D HN 0.447 nan 8.370 nan 0.000 0.456 226 A N 0.813 123.671 122.820 0.064 0.000 1.940 226 A HA -0.130 4.191 4.320 0.001 0.000 0.219 226 A C 2.400 180.021 177.584 0.062 0.000 1.176 226 A CA 0.930 52.999 52.037 0.053 0.000 0.631 226 A CB -0.741 18.273 19.000 0.023 0.000 0.814 226 A HN 0.216 nan 8.150 nan 0.000 0.446 227 L N -0.801 120.428 121.223 0.011 0.000 2.217 227 L HA -0.129 4.211 4.340 0.001 0.000 0.211 227 L C 1.882 178.795 176.870 0.071 0.000 1.107 227 L CA 1.007 55.858 54.840 0.017 0.000 0.783 227 L CB -0.535 41.460 42.059 -0.105 0.000 0.919 227 L HN 0.298 nan 8.230 nan 0.000 0.442 228 D N 0.526 120.947 120.400 0.035 0.000 2.117 228 D HA -0.141 4.499 4.640 0.001 0.000 0.198 228 D C 2.160 178.508 176.300 0.080 0.000 0.982 228 D CA 1.154 55.187 54.000 0.055 0.000 0.828 228 D CB 0.065 40.914 40.800 0.083 0.000 0.967 228 D HN 0.252 nan 8.370 nan 0.000 0.464 229 K N -0.195 120.263 120.400 0.096 0.000 2.097 229 K HA -0.117 4.203 4.320 0.001 0.000 0.206 229 K C 2.046 178.720 176.600 0.123 0.000 1.049 229 K CA 0.517 56.860 56.287 0.093 0.000 0.933 229 K CB -0.207 32.349 32.500 0.093 0.000 0.717 229 K HN 0.061 nan 8.250 nan 0.000 0.442 230 F N 2.469 122.419 119.950 0.001 0.000 2.102 230 F HA -0.221 4.306 4.527 0.001 0.000 0.298 230 F C 2.565 178.368 175.800 0.005 0.000 1.105 230 F CA 1.601 59.603 58.000 0.003 0.000 1.239 230 F CB -0.239 38.761 39.000 -0.001 0.000 0.991 230 F HN 0.031 nan 8.300 nan 0.000 0.474 231 Q N -0.211 119.630 119.800 0.068 0.000 2.170 231 Q HA -0.169 4.172 4.340 0.001 0.000 0.203 231 Q C 2.266 178.222 176.000 -0.074 0.000 0.976 231 Q CA 1.321 57.103 55.803 -0.034 0.000 0.858 231 Q CB -0.294 28.465 28.738 0.035 0.000 0.907 231 Q HN 0.498 nan 8.270 nan 0.000 0.433 232 A N 1.026 123.826 122.820 -0.033 0.000 1.902 232 A HA -0.190 4.131 4.320 0.001 0.000 0.217 232 A C 1.529 179.074 177.584 -0.065 0.000 1.181 232 A CA 1.780 53.797 52.037 -0.032 0.000 0.623 232 A CB -0.336 18.663 19.000 -0.001 0.000 0.818 232 A HN 0.421 nan 8.150 nan 0.000 0.443 233 D N -1.258 119.084 120.400 -0.097 0.000 2.289 233 D HA -0.038 4.603 4.640 0.001 0.000 0.207 233 D C 1.781 177.968 176.300 -0.189 0.000 0.966 233 D CA 1.805 55.736 54.000 -0.116 0.000 0.868 233 D CB -0.036 40.714 40.800 -0.084 0.000 0.943 233 D HN 0.651 nan 8.370 nan 0.000 0.514 234 T N -4.740 109.628 114.554 -0.311 0.000 2.969 234 T HA 0.378 4.729 4.350 0.001 0.000 0.258 234 T C 1.672 176.233 174.700 -0.230 0.000 0.962 234 T CA 0.751 62.650 62.100 -0.334 0.000 0.903 234 T CB 1.116 69.604 68.868 -0.635 0.000 1.177 234 T HN 0.133 nan 8.240 nan 0.000 0.511 235 G N 1.903 110.588 108.800 -0.192 0.000 2.199 235 G HA2 -0.202 3.758 3.960 0.001 0.000 0.254 235 G HA3 -0.202 3.758 3.960 0.001 0.000 0.254 235 G C 0.066 174.923 174.900 -0.073 0.000 0.982 235 G CA 0.068 45.108 45.100 -0.101 0.000 0.632 235 G HN 0.678 nan 8.290 nan 0.000 0.529 236 I N 1.918 122.412 120.570 -0.126 0.000 2.436 236 I HA 0.230 4.400 4.170 0.001 0.000 0.289 236 I C -0.061 176.128 176.117 0.119 0.000 1.083 236 I CA -0.164 61.148 61.300 0.021 0.000 1.372 236 I CB 0.846 38.905 38.000 0.098 0.000 1.408 236 I HN 0.072 nan 8.210 nan 0.000 0.516 237 D N 8.647 129.121 120.400 0.123 0.000 2.428 237 D HA 0.416 5.057 4.640 0.001 0.000 0.221 237 D C -0.522 175.867 176.300 0.149 0.000 1.123 237 D CA -0.209 53.863 54.000 0.120 0.000 0.869 237 D CB 0.539 41.386 40.800 0.079 0.000 1.032 237 D HN 0.271 nan 8.370 nan 0.000 0.506 238 I N 3.177 123.833 120.570 0.143 0.000 2.404 238 I HA 0.305 4.476 4.170 0.001 0.000 0.293 238 I C 0.433 176.574 176.117 0.040 0.000 0.992 238 I CA -0.879 60.484 61.300 0.104 0.000 1.149 238 I CB 1.635 39.676 38.000 0.069 0.000 1.315 238 I HN 0.205 nan 8.210 nan 0.000 0.446 239 D N 5.928 126.363 120.400 0.057 0.000 2.487 239 D HA 0.643 5.283 4.640 0.001 0.000 0.262 239 D C -0.436 175.872 176.300 0.014 0.000 1.130 239 D CA -0.364 53.660 54.000 0.041 0.000 1.038 239 D CB 1.766 42.626 40.800 0.101 0.000 1.142 239 D HN 0.305 nan 8.370 nan 0.000 0.575 240 M N -0.273 119.337 119.600 0.017 0.000 2.619 240 M HA 0.303 4.783 4.480 0.001 0.000 0.297 240 M C -0.980 175.331 176.300 0.019 0.000 1.229 240 M CA -0.764 54.527 55.300 -0.015 0.000 0.860 240 M CB 2.746 35.313 32.600 -0.056 0.000 1.741 240 M HN 0.314 nan 8.290 nan 0.000 0.462 241 H N 0.916 119.920 119.070 -0.109 0.000 2.658 241 H HA 0.612 5.169 4.556 0.001 0.000 0.337 241 H C -1.898 173.331 175.328 -0.164 0.000 1.009 241 H CA -0.561 55.421 56.048 -0.110 0.000 1.231 241 H CB 0.990 30.711 29.762 -0.069 0.000 1.508 241 H HN 0.527 nan 8.280 nan 0.000 0.517 242 I N 4.400 124.534 120.570 -0.727 0.000 2.325 242 I HA 0.102 4.273 4.170 0.001 0.000 0.291 242 I C 0.025 175.835 176.117 -0.511 0.000 1.019 242 I CA -0.401 60.594 61.300 -0.509 0.000 1.302 242 I CB 1.080 38.828 38.000 -0.420 0.000 1.401 242 I HN 0.640 nan 8.210 nan 0.000 0.485 243 D N 6.624 126.923 120.400 -0.168 0.000 2.468 243 D HA 0.328 4.969 4.640 0.001 0.000 0.218 243 D C 0.147 176.427 176.300 -0.033 0.000 1.155 243 D CA -0.172 53.865 54.000 0.062 0.000 0.924 243 D CB 0.787 41.765 40.800 0.297 0.000 1.029 243 D HN 0.591 nan 8.370 nan 0.000 0.515 244 A N 3.309 126.050 122.820 -0.132 0.000 2.833 244 A HA 0.507 4.827 4.320 0.001 0.000 0.293 244 A C 1.801 179.382 177.584 -0.005 0.000 1.338 244 A CA 0.292 52.239 52.037 -0.151 0.000 0.959 244 A CB -0.124 18.601 19.000 -0.458 0.000 1.094 244 A HN 0.551 nan 8.150 nan 0.000 0.569 245 A N 0.725 123.583 122.820 0.064 0.000 1.929 245 A HA -0.269 4.052 4.320 0.001 0.000 0.221 245 A C 2.448 180.179 177.584 0.245 0.000 1.211 245 A CA 2.924 55.042 52.037 0.135 0.000 0.657 245 A CB -0.666 18.363 19.000 0.048 0.000 0.827 245 A HN 1.162 nan 8.150 nan 0.000 0.462 246 S N -2.283 113.542 115.700 0.208 0.000 2.591 246 S HA 0.272 4.743 4.470 0.001 0.000 0.235 246 S C 2.084 176.838 174.600 0.256 0.000 1.074 246 S CA 0.882 59.310 58.200 0.381 0.000 0.925 246 S CB -0.956 62.498 63.200 0.424 0.000 0.818 246 S HN 0.771 nan 8.310 nan 0.000 0.535 247 G N 1.665 110.505 108.800 0.067 0.000 2.448 247 G HA2 0.083 4.043 3.960 0.001 0.000 0.219 247 G HA3 0.083 4.043 3.960 0.001 0.000 0.219 247 G C 1.398 176.266 174.900 -0.053 0.000 1.127 247 G CA 0.643 45.717 45.100 -0.043 0.000 0.766 247 G HN 0.655 nan 8.290 nan 0.000 0.552 248 G N -0.018 108.721 108.800 -0.101 0.000 2.499 248 G HA2 -0.116 3.844 3.960 0.001 0.000 0.221 248 G HA3 -0.116 3.844 3.960 0.001 0.000 0.221 248 G C 0.939 175.891 174.900 0.087 0.000 1.109 248 G CA 0.400 45.416 45.100 -0.140 0.000 0.749 248 G HN 0.388 nan 8.290 nan 0.000 0.568 249 F N -0.681 119.550 119.950 0.469 0.000 2.735 249 F HA 0.499 5.027 4.527 0.001 0.000 0.304 249 F C 1.412 177.596 175.800 0.639 0.000 1.119 249 F CA -0.383 57.975 58.000 0.597 0.000 1.280 249 F CB 0.507 39.909 39.000 0.670 0.000 0.994 249 F HN -0.017 nan 8.300 nan 0.000 0.520 250 L N -1.264 120.268 121.223 0.514 0.000 2.777 250 L HA 0.314 4.654 4.340 0.001 0.000 0.172 250 L C 2.458 179.565 176.870 0.395 0.000 1.179 250 L CA 0.815 55.933 54.840 0.464 0.000 0.859 250 L CB -0.921 41.272 42.059 0.223 0.000 1.269 250 L HN -0.025 nan 8.230 nan 0.000 0.511 251 A N 0.887 123.867 122.820 0.268 0.000 1.917 251 A HA -0.128 4.192 4.320 0.001 0.000 0.219 251 A C -0.450 177.268 177.584 0.224 0.000 1.182 251 A CA 2.005 54.191 52.037 0.249 0.000 0.633 251 A CB -1.898 17.212 19.000 0.183 0.000 0.819 251 A HN 0.273 nan 8.150 nan 0.000 0.448 252 P HA -0.100 nan 4.420 nan 0.000 0.221 252 P C 0.600 177.731 177.300 -0.281 0.000 1.145 252 P CA 1.014 64.033 63.100 -0.135 0.000 0.795 252 P CB -0.072 31.388 31.700 -0.399 0.000 0.775 253 F N -1.720 118.371 119.950 0.236 0.000 2.419 253 F HA 0.036 4.564 4.527 0.001 0.000 0.283 253 F C 2.088 177.990 175.800 0.171 0.000 1.044 253 F CA 0.531 58.651 58.000 0.200 0.000 1.376 253 F CB -1.272 37.881 39.000 0.256 0.000 1.131 253 F HN -0.274 nan 8.300 nan 0.000 0.585 254 V N -2.605 117.518 119.914 0.348 0.000 3.590 254 V HA 0.600 4.720 4.120 0.001 0.000 0.265 254 V C 0.710 176.866 176.094 0.103 0.000 1.239 254 V CA 0.620 63.034 62.300 0.190 0.000 1.117 254 V CB -0.341 31.554 31.823 0.121 0.000 0.818 254 V HN 0.161 nan 8.190 nan 0.000 0.451 255 A N 0.371 123.278 122.820 0.145 0.000 3.453 255 A HA 0.682 5.002 4.320 0.001 0.000 0.262 255 A C -1.710 175.974 177.584 0.167 0.000 1.026 255 A CA -0.568 51.549 52.037 0.133 0.000 0.938 255 A CB 0.398 19.488 19.000 0.151 0.000 1.246 255 A HN 0.330 nan 8.150 nan 0.000 0.546 256 P HA -0.141 nan 4.420 nan 0.000 0.219 256 P C 0.620 177.975 177.300 0.091 0.000 1.146 256 P CA 1.258 64.434 63.100 0.127 0.000 0.808 256 P CB 0.288 32.047 31.700 0.098 0.000 0.779 257 D N -0.688 119.755 120.400 0.071 0.000 2.310 257 D HA -0.026 4.615 4.640 0.001 0.000 0.212 257 D C 0.888 177.213 176.300 0.042 0.000 0.965 257 D CA 0.509 54.527 54.000 0.030 0.000 0.879 257 D CB -0.360 40.449 40.800 0.016 0.000 0.921 257 D HN 0.251 nan 8.370 nan 0.000 0.510 258 I N 1.694 122.343 120.570 0.131 0.000 2.517 258 I HA -0.047 4.124 4.170 0.001 0.000 0.285 258 I C 0.078 176.293 176.117 0.163 0.000 1.106 258 I CA -0.183 61.236 61.300 0.198 0.000 1.402 258 I CB 0.987 39.215 38.000 0.380 0.000 1.399 258 I HN -0.340 nan 8.210 nan 0.000 0.535 259 V N 8.162 128.094 119.914 0.030 0.000 2.339 259 V HA 0.095 4.215 4.120 0.001 0.000 0.261 259 V C 0.529 176.554 176.094 -0.115 0.000 1.058 259 V CA -0.100 62.118 62.300 -0.136 0.000 0.897 259 V CB 0.051 31.771 31.823 -0.172 0.000 1.052 259 V HN 0.940 nan 8.190 nan 0.000 0.480 260 W N 3.292 124.367 121.300 -0.375 0.000 2.413 260 W HA 0.238 4.899 4.660 0.001 0.000 0.288 260 W C 0.033 176.179 176.519 -0.621 0.000 0.958 260 W CA 0.182 57.188 57.345 -0.565 0.000 1.333 260 W CB -0.188 28.608 29.460 -1.107 0.000 1.002 260 W HN 0.624 nan 8.180 nan 0.000 0.562 261 D N 1.076 120.616 120.400 -1.434 0.000 2.406 261 D HA 0.139 4.780 4.640 0.001 0.000 0.288 261 D C 0.866 176.699 176.300 -0.777 0.000 1.186 261 D CA -0.253 52.876 54.000 -1.451 0.000 1.098 261 D CB -0.564 39.258 40.800 -1.630 0.000 1.160 261 D HN -0.218 nan 8.370 nan 0.000 0.561 262 F N -0.631 119.075 119.950 -0.406 0.000 2.722 262 F HA 0.164 4.692 4.527 0.001 0.000 0.298 262 F C 2.284 177.969 175.800 -0.191 0.000 1.175 262 F CA 0.283 58.160 58.000 -0.204 0.000 1.462 262 F CB -0.443 38.502 39.000 -0.093 0.000 1.111 262 F HN 0.017 nan 8.300 nan 0.000 0.592 263 R N -0.057 120.348 120.500 -0.157 0.000 2.189 263 R HA -0.014 4.326 4.340 0.001 0.000 0.223 263 R C 0.333 176.516 176.300 -0.195 0.000 1.092 263 R CA 0.512 56.490 56.100 -0.204 0.000 0.989 263 R CB -0.207 29.879 30.300 -0.357 0.000 0.876 263 R HN 0.224 nan 8.270 nan 0.000 0.457 264 L N 1.493 122.583 121.223 -0.221 0.000 2.265 264 L HA 0.188 4.528 4.340 0.001 0.000 0.288 264 L C -1.666 175.204 176.870 -0.001 0.000 1.058 264 L CA -1.989 52.692 54.840 -0.266 0.000 0.809 264 L CB 1.289 43.176 42.059 -0.287 0.000 1.179 264 L HN -0.181 nan 8.230 nan 0.000 0.429 265 P HA -0.182 nan 4.420 nan 0.000 0.216 265 P C 1.212 178.651 177.300 0.232 0.000 1.154 265 P CA 1.507 64.717 63.100 0.184 0.000 0.865 265 P CB 0.141 31.950 31.700 0.182 0.000 0.789 266 R N -1.013 119.704 120.500 0.361 0.000 2.235 266 R HA 0.033 4.374 4.340 0.001 0.000 0.213 266 R C 0.232 176.597 176.300 0.108 0.000 1.059 266 R CA 0.240 56.409 56.100 0.115 0.000 0.997 266 R CB -0.532 29.656 30.300 -0.187 0.000 0.884 266 R HN 0.081 nan 8.270 nan 0.000 0.462 267 V N 2.514 122.499 119.914 0.118 0.000 2.390 267 V HA -0.030 4.091 4.120 0.001 0.000 0.260 267 V C 0.756 176.946 176.094 0.161 0.000 1.043 267 V CA 0.659 62.971 62.300 0.020 0.000 1.047 267 V CB 0.937 32.654 31.823 -0.176 0.000 1.066 267 V HN 0.077 nan 8.190 nan 0.000 0.481 268 K N 2.615 123.129 120.400 0.190 0.000 2.323 268 K HA 0.138 4.459 4.320 0.001 0.000 0.197 268 K C 0.650 177.514 176.600 0.439 0.000 1.043 268 K CA 0.449 56.931 56.287 0.325 0.000 0.997 268 K CB 0.372 33.050 32.500 0.297 0.000 0.807 268 K HN 0.824 nan 8.250 nan 0.000 0.497 269 S N -1.023 114.825 115.700 0.246 0.000 2.565 269 S HA 0.645 5.116 4.470 0.001 0.000 0.269 269 S C -0.858 173.574 174.600 -0.281 0.000 1.153 269 S CA -1.083 57.176 58.200 0.098 0.000 0.835 269 S CB 1.440 64.584 63.200 -0.094 0.000 1.122 269 S HN -0.037 nan 8.310 nan 0.000 0.462 270 I N 1.735 122.110 120.570 -0.325 0.000 2.686 270 I HA 0.636 4.806 4.170 0.001 0.000 0.295 270 I C -0.566 175.389 176.117 -0.270 0.000 1.114 270 I CA -0.617 60.313 61.300 -0.616 0.000 1.038 270 I CB 2.654 40.090 38.000 -0.939 0.000 1.238 270 I HN 0.958 nan 8.210 nan 0.000 0.420 271 S N 3.725 119.262 115.700 -0.271 0.000 2.570 271 S HA 0.995 5.466 4.470 0.001 0.000 0.286 271 S C -0.827 173.819 174.600 0.076 0.000 1.099 271 S CA -0.650 57.601 58.200 0.086 0.000 0.913 271 S CB 2.674 66.000 63.200 0.209 0.000 1.085 271 S HN 0.976 nan 8.310 nan 0.000 0.480 272 A N 0.985 124.008 122.820 0.338 0.000 2.610 272 A HA 0.809 5.129 4.320 0.001 0.000 0.291 272 A C -0.840 177.031 177.584 0.480 0.000 1.086 272 A CA -0.845 51.425 52.037 0.390 0.000 0.677 272 A CB 1.162 20.447 19.000 0.475 0.000 1.278 272 A HN 0.868 nan 8.150 nan 0.000 0.414 273 S N 0.154 116.130 115.700 0.460 0.000 2.429 273 S HA 0.474 4.944 4.470 0.001 0.000 0.302 273 S C 1.296 176.120 174.600 0.373 0.000 1.115 273 S CA 0.092 58.437 58.200 0.242 0.000 1.095 273 S CB 1.426 64.722 63.200 0.161 0.000 0.987 273 S HN 1.281 nan 8.310 nan 0.000 0.474 274 G N 1.839 110.737 108.800 0.162 0.000 2.403 274 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 274 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 274 G C 0.953 175.879 174.900 0.043 0.000 1.154 274 G CA 0.250 45.435 45.100 0.141 0.000 0.784 274 G HN 0.936 nan 8.290 nan 0.000 0.538 275 H N -0.570 118.545 119.070 0.074 0.000 2.556 275 H HA 0.364 4.921 4.556 0.001 0.000 0.273 275 H C 1.257 176.608 175.328 0.039 0.000 1.030 275 H CA 0.128 56.194 56.048 0.030 0.000 1.156 275 H CB 0.254 30.013 29.762 -0.005 0.000 1.326 275 H HN 0.244 nan 8.280 nan 0.000 0.609 276 K N 0.385 120.954 120.400 0.281 0.000 4.493 276 K HA 0.180 4.501 4.320 0.001 0.000 0.206 276 K C 0.584 177.214 176.600 0.049 0.000 1.105 276 K CA -0.613 55.786 56.287 0.187 0.000 1.928 276 K CB 0.110 32.819 32.500 0.347 0.000 2.779 276 K HN 0.012 nan 8.250 nan 0.000 0.614 277 F N 1.374 121.514 119.950 0.317 0.000 2.771 277 F HA 0.038 4.565 4.527 0.001 0.000 0.299 277 F C 1.823 177.798 175.800 0.291 0.000 1.177 277 F CA 0.501 58.687 58.000 0.309 0.000 1.450 277 F CB -0.221 39.004 39.000 0.374 0.000 1.114 277 F HN 0.495 nan 8.300 nan 0.000 0.587 278 G N -0.517 108.385 108.800 0.170 0.000 2.598 278 G HA2 -0.024 3.937 3.960 0.001 0.000 0.215 278 G HA3 -0.024 3.937 3.960 0.001 0.000 0.215 278 G C 1.202 176.112 174.900 0.016 0.000 1.131 278 G CA 0.431 45.277 45.100 -0.424 0.000 0.785 278 G HN 0.466 nan 8.290 nan 0.000 0.539 279 L N -2.368 118.895 121.223 0.066 0.000 5.081 279 L HA -0.195 4.145 4.340 0.001 0.000 0.423 279 L C 1.330 178.230 176.870 0.050 0.000 1.019 279 L CA -0.011 54.855 54.840 0.042 0.000 1.223 279 L CB -2.186 39.863 42.059 -0.017 0.000 1.940 279 L HN 0.397 nan 8.230 nan 0.000 0.675 280 A N -0.192 122.654 122.820 0.044 0.000 2.287 280 A HA 0.692 5.013 4.320 0.001 0.000 0.273 280 A C -2.093 175.534 177.584 0.072 0.000 1.091 280 A CA -0.893 51.173 52.037 0.049 0.000 0.817 280 A CB 0.146 19.168 19.000 0.036 0.000 1.069 280 A HN -0.006 nan 8.150 nan 0.000 0.492 281 P HA 0.246 nan 4.420 nan 0.000 0.274 281 P C -0.391 176.944 177.300 0.057 0.000 1.237 281 P CA -0.376 62.734 63.100 0.016 0.000 0.793 281 P CB 0.315 31.988 31.700 -0.045 0.000 0.977 282 L N 1.491 122.721 121.223 0.012 0.000 2.628 282 L HA 0.042 4.382 4.340 0.001 0.000 0.292 282 L C 1.466 178.380 176.870 0.073 0.000 1.250 282 L CA 1.473 56.301 54.840 -0.020 0.000 0.892 282 L CB -1.020 40.964 42.059 -0.125 0.000 1.138 282 L HN 0.861 nan 8.230 nan 0.000 0.502 283 G N 2.076 111.054 108.800 0.296 0.000 2.173 283 G HA2 -0.192 3.768 3.960 0.001 0.000 0.174 283 G HA3 -0.192 3.768 3.960 0.001 0.000 0.174 283 G C -0.441 174.429 174.900 -0.049 0.000 1.025 283 G CA -0.303 44.858 45.100 0.101 0.000 0.706 283 G HN 0.759 nan 8.290 nan 0.000 0.499 284 C N 0.575 119.806 119.300 -0.114 0.000 2.516 284 C HA 0.905 5.366 4.460 0.001 0.000 0.338 284 C C 0.649 175.235 174.990 -0.674 0.000 1.132 284 C CA 0.657 59.412 59.018 -0.437 0.000 1.310 284 C CB 0.649 28.217 27.740 -0.287 0.000 1.898 284 C HN 1.405 nan 8.230 nan 0.000 0.452 285 G N 3.297 111.654 108.800 -0.737 0.000 2.680 285 G HA2 0.841 4.802 3.960 0.001 0.000 0.290 285 G HA3 0.841 4.802 3.960 0.001 0.000 0.290 285 G C -2.121 172.352 174.900 -0.712 0.000 1.355 285 G CA -0.586 44.193 45.100 -0.535 0.000 0.903 285 G HN 0.744 nan 8.290 nan 0.000 0.474 286 W N -0.859 120.533 121.300 0.155 0.000 3.256 286 W HA 0.568 5.228 4.660 0.001 0.000 0.324 286 W C -1.013 175.642 176.519 0.228 0.000 1.196 286 W CA -0.883 56.587 57.345 0.209 0.000 1.206 286 W CB 2.440 32.072 29.460 0.287 0.000 1.385 286 W HN 0.426 nan 8.180 nan 0.000 0.522 287 V N 5.642 125.792 119.914 0.393 0.000 2.623 287 V HA 0.649 4.770 4.120 0.001 0.000 0.304 287 V C -1.378 174.785 176.094 0.115 0.000 1.054 287 V CA -0.767 61.627 62.300 0.155 0.000 0.882 287 V CB 1.130 32.872 31.823 -0.136 0.000 1.002 287 V HN 0.447 nan 8.190 nan 0.000 0.424 288 I N 6.119 126.798 120.570 0.181 0.000 2.569 288 I HA 0.549 4.720 4.170 0.001 0.000 0.296 288 I C -0.555 175.678 176.117 0.195 0.000 1.028 288 I CA -0.606 60.873 61.300 0.298 0.000 1.082 288 I CB 2.097 40.418 38.000 0.535 0.000 1.264 288 I HN 0.605 nan 8.210 nan 0.000 0.429 289 W N 4.305 125.797 121.300 0.321 0.000 2.627 289 W HA 0.391 5.051 4.660 0.001 0.000 0.339 289 W C 1.412 177.902 176.519 -0.050 0.000 1.058 289 W CA -0.603 56.892 57.345 0.251 0.000 1.223 289 W CB 1.926 31.500 29.460 0.190 0.000 1.389 289 W HN 0.661 nan 8.180 nan 0.000 0.541 290 R N 0.797 121.383 120.500 0.144 0.000 2.096 290 R HA -0.210 4.130 4.340 0.001 0.000 0.240 290 R C -0.228 175.990 176.300 -0.137 0.000 1.139 290 R CA 2.505 58.454 56.100 -0.252 0.000 0.952 290 R CB 0.008 30.354 30.300 0.076 0.000 0.854 290 R HN 0.649 nan 8.270 nan 0.000 0.436 291 D N -3.480 116.943 120.400 0.038 0.000 2.792 291 D HA 0.059 4.699 4.640 0.001 0.000 0.335 291 D C -0.007 176.320 176.300 0.044 0.000 1.353 291 D CA -0.721 53.292 54.000 0.020 0.000 0.839 291 D CB 0.146 40.947 40.800 0.001 0.000 1.396 291 D HN -0.253 nan 8.370 nan 0.000 0.479 292 E N 0.216 120.420 120.200 0.007 0.000 2.085 292 E HA -0.193 4.158 4.350 0.001 0.000 0.194 292 E C 1.422 178.000 176.600 -0.037 0.000 0.994 292 E CA 1.359 57.744 56.400 -0.025 0.000 0.801 292 E CB -0.128 29.555 29.700 -0.028 0.000 0.743 292 E HN 0.610 nan 8.360 nan 0.000 0.453 293 E N 0.183 120.379 120.200 -0.005 0.000 2.160 293 E HA -0.145 4.205 4.350 0.001 0.000 0.195 293 E C 1.842 178.456 176.600 0.023 0.000 0.991 293 E CA 0.880 57.283 56.400 0.005 0.000 0.810 293 E CB -0.052 29.663 29.700 0.025 0.000 0.742 293 E HN 0.193 nan 8.360 nan 0.000 0.466 294 A N 0.636 123.493 122.820 0.062 0.000 2.119 294 A HA -0.048 4.273 4.320 0.001 0.000 0.217 294 A C 1.071 178.654 177.584 -0.002 0.000 1.153 294 A CA 0.377 52.499 52.037 0.142 0.000 0.692 294 A CB 0.075 19.264 19.000 0.315 0.000 0.799 294 A HN 0.146 nan 8.150 nan 0.000 0.458 295 L N 0.768 121.854 121.223 -0.228 0.000 2.324 295 L HA 0.495 4.836 4.340 0.001 0.000 0.274 295 L C -2.860 173.778 176.870 -0.387 0.000 1.012 295 L CA -2.428 52.077 54.840 -0.559 0.000 0.859 295 L CB 1.302 42.807 42.059 -0.923 0.000 1.224 295 L HN -0.159 nan 8.230 nan 0.000 0.429 296 P HA 0.040 nan 4.420 nan 0.000 0.258 296 P C 0.135 177.227 177.300 -0.346 0.000 1.187 296 P CA 0.055 63.026 63.100 -0.215 0.000 0.767 296 P CB 0.496 32.140 31.700 -0.093 0.000 0.770 297 Q N 2.298 121.951 119.800 -0.245 0.000 2.368 297 Q HA -0.186 4.155 4.340 0.001 0.000 0.210 297 Q C 1.089 176.905 176.000 -0.305 0.000 0.982 297 Q CA 1.518 57.164 55.803 -0.260 0.000 0.884 297 Q CB -0.052 28.586 28.738 -0.166 0.000 0.933 297 Q HN 0.563 nan 8.270 nan 0.000 0.460 298 E N 0.033 120.071 120.200 -0.270 0.000 2.265 298 E HA -0.096 4.254 4.350 0.001 0.000 0.196 298 E C 1.626 177.942 176.600 -0.473 0.000 0.996 298 E CA 0.555 56.792 56.400 -0.271 0.000 0.832 298 E CB -0.054 29.620 29.700 -0.044 0.000 0.756 298 E HN 0.299 nan 8.360 nan 0.000 0.491 299 L N -0.032 120.807 121.223 -0.640 0.000 2.509 299 L HA 0.095 4.436 4.340 0.001 0.000 0.222 299 L C 0.121 176.711 176.870 -0.467 0.000 1.123 299 L CA -0.154 54.254 54.840 -0.720 0.000 0.856 299 L CB 0.372 41.661 42.059 -1.283 0.000 0.985 299 L HN -0.066 nan 8.230 nan 0.000 0.456 300 V N 0.186 119.824 119.914 -0.460 0.000 2.498 300 V HA 0.191 4.311 4.120 0.001 0.000 0.279 300 V C -0.381 175.579 176.094 -0.224 0.000 1.048 300 V CA -0.270 61.920 62.300 -0.183 0.000 0.967 300 V CB 0.976 32.687 31.823 -0.186 0.000 0.988 300 V HN -0.082 nan 8.190 nan 0.000 0.473 301 F N 3.001 122.987 119.950 0.060 0.000 2.458 301 F HA 0.483 5.011 4.527 0.001 0.000 0.336 301 F C 0.589 176.435 175.800 0.076 0.000 1.114 301 F CA -0.643 57.397 58.000 0.066 0.000 0.987 301 F CB 1.434 40.493 39.000 0.099 0.000 1.130 301 F HN 0.404 nan 8.300 nan 0.000 0.458 302 N N 2.838 121.639 118.700 0.168 0.000 2.419 302 N HA 0.468 5.208 4.740 0.001 0.000 0.277 302 N C -1.014 174.562 175.510 0.109 0.000 1.006 302 N CA -0.232 52.891 53.050 0.122 0.000 0.923 302 N CB 2.234 40.754 38.487 0.055 0.000 1.140 302 N HN 0.430 nan 8.380 nan 0.000 0.488 303 V N -0.723 119.232 119.914 0.069 0.000 2.769 303 V HA 0.506 4.626 4.120 0.001 0.000 0.312 303 V C 0.007 175.986 176.094 -0.192 0.000 1.058 303 V CA -0.955 61.309 62.300 -0.060 0.000 0.952 303 V CB 2.261 34.022 31.823 -0.104 0.000 1.019 303 V HN 0.385 nan 8.190 nan 0.000 0.445 304 D N 1.977 122.255 120.400 -0.203 0.000 2.304 304 D HA 0.425 5.066 4.640 0.001 0.000 0.250 304 D C -1.196 174.912 176.300 -0.320 0.000 1.107 304 D CA 0.574 54.477 54.000 -0.162 0.000 0.885 304 D CB 1.253 42.010 40.800 -0.070 0.000 1.192 304 D HN 0.652 nan 8.370 nan 0.000 0.436 305 Y N 0.776 121.088 120.300 0.018 0.000 2.570 305 Y HA 0.117 4.667 4.550 0.001 0.000 0.345 305 Y C 0.879 176.780 175.900 0.001 0.000 1.014 305 Y CA -0.903 57.200 58.100 0.006 0.000 1.063 305 Y CB 1.262 39.718 38.460 -0.007 0.000 1.272 305 Y HN 0.141 nan 8.280 nan 0.000 0.477 306 L N 1.451 122.785 121.223 0.184 0.000 2.349 306 L HA 0.017 4.358 4.340 0.001 0.000 0.220 306 L C 1.364 178.277 176.870 0.071 0.000 1.130 306 L CA 1.978 56.872 54.840 0.091 0.000 0.791 306 L CB -0.725 41.371 42.059 0.062 0.000 0.918 306 L HN 0.848 nan 8.230 nan 0.000 0.444 307 G N -1.459 107.394 108.800 0.089 0.000 4.331 307 G HA2 0.519 4.480 3.960 0.001 0.000 0.299 307 G HA3 0.519 4.480 3.960 0.001 0.000 0.299 307 G C 0.223 175.159 174.900 0.061 0.000 1.158 307 G CA 0.182 45.311 45.100 0.048 0.000 0.916 307 G HN 0.640 nan 8.290 nan 0.000 0.553 308 G N 0.189 109.044 108.800 0.092 0.000 2.587 308 G HA2 0.142 4.102 3.960 0.001 0.000 0.686 308 G HA3 0.142 4.102 3.960 0.001 0.000 0.686 308 G C -0.344 174.653 174.900 0.162 0.000 1.236 308 G CA -0.468 44.686 45.100 0.090 0.000 0.820 308 G HN 0.942 nan 8.290 nan 0.000 0.645 309 Q N 0.214 120.092 119.800 0.130 0.000 2.261 309 Q HA 0.729 5.070 4.340 0.001 0.000 0.252 309 Q C -0.130 175.984 176.000 0.190 0.000 0.915 309 Q CA -0.672 55.231 55.803 0.166 0.000 0.915 309 Q CB 1.602 30.384 28.738 0.075 0.000 1.204 309 Q HN 0.595 nan 8.270 nan 0.000 0.421 310 I N 1.993 122.750 120.570 0.312 0.000 2.441 310 I HA 0.416 4.587 4.170 0.001 0.000 0.295 310 I C 0.447 176.681 176.117 0.194 0.000 0.994 310 I CA -1.062 60.368 61.300 0.218 0.000 1.144 310 I CB 1.944 40.052 38.000 0.179 0.000 1.314 310 I HN 0.862 nan 8.210 nan 0.000 0.445 311 G N 2.537 111.415 108.800 0.129 0.000 2.444 311 G HA2 0.467 4.428 3.960 0.001 0.000 0.268 311 G HA3 0.467 4.428 3.960 0.001 0.000 0.268 311 G C -0.592 174.413 174.900 0.175 0.000 1.203 311 G CA -0.068 45.111 45.100 0.132 0.000 0.835 311 G HN 0.517 nan 8.290 nan 0.000 0.543 312 T N 0.140 114.840 114.554 0.243 0.000 2.952 312 T HA 0.525 4.876 4.350 0.001 0.000 0.305 312 T C -1.899 173.069 174.700 0.446 0.000 1.064 312 T CA -0.574 61.716 62.100 0.315 0.000 1.008 312 T CB 1.048 70.102 68.868 0.310 0.000 1.078 312 T HN 0.418 nan 8.240 nan 0.000 0.459 313 F N 4.993 125.089 119.950 0.244 0.000 2.676 313 F HA 0.795 5.323 4.527 0.001 0.000 0.371 313 F C -0.649 175.315 175.800 0.275 0.000 1.141 313 F CA -0.921 57.212 58.000 0.221 0.000 1.133 313 F CB 0.366 39.418 39.000 0.087 0.000 1.376 313 F HN 0.858 nan 8.300 nan 0.000 0.491 314 A N 5.284 128.190 122.820 0.143 0.000 2.606 314 A HA 0.612 4.933 4.320 0.001 0.000 0.293 314 A C -0.111 177.500 177.584 0.045 0.000 1.082 314 A CA -0.618 51.435 52.037 0.026 0.000 0.685 314 A CB 0.909 20.040 19.000 0.219 0.000 1.284 314 A HN 0.525 nan 8.150 nan 0.000 0.408 315 I N 0.292 120.860 120.570 -0.002 0.000 2.494 315 I HA -0.018 4.153 4.170 0.001 0.000 0.250 315 I C 0.560 176.721 176.117 0.074 0.000 1.112 315 I CA 0.427 61.755 61.300 0.047 0.000 1.438 315 I CB -0.101 37.931 38.000 0.053 0.000 1.111 315 I HN 0.564 nan 8.210 nan 0.000 0.431 316 N N 0.366 119.101 118.700 0.058 0.000 2.493 316 N HA 0.163 4.904 4.740 0.001 0.000 0.275 316 N C -0.033 175.628 175.510 0.251 0.000 1.186 316 N CA -0.066 53.039 53.050 0.092 0.000 0.978 316 N CB 1.799 40.279 38.487 -0.013 0.000 1.184 316 N HN -0.061 nan 8.380 nan 0.000 0.487 317 F N 0.292 120.286 119.950 0.072 0.000 2.123 317 F HA 0.279 4.806 4.527 0.001 0.000 0.207 317 F C 0.785 176.695 175.800 0.185 0.000 1.198 317 F CA -0.212 57.874 58.000 0.143 0.000 1.265 317 F CB -0.473 38.575 39.000 0.079 0.000 1.722 317 F HN 0.194 nan 8.300 nan 0.000 0.351 318 S N 2.252 118.089 115.700 0.229 0.000 2.549 318 S HA 0.454 4.924 4.470 0.001 0.000 0.286 318 S C -0.577 174.075 174.600 0.086 0.000 1.314 318 S CA -0.207 58.059 58.200 0.109 0.000 1.062 318 S CB -0.177 63.108 63.200 0.141 0.000 0.865 318 S HN 0.486 nan 8.310 nan 0.000 0.498 319 R N 1.222 121.759 120.500 0.063 0.000 2.828 319 R HA 0.366 4.706 4.340 0.001 0.000 0.280 319 R C -3.769 172.527 176.300 -0.006 0.000 1.020 319 R CA -1.878 54.224 56.100 0.003 0.000 0.855 319 R CB -0.112 30.149 30.300 -0.065 0.000 1.278 319 R HN 0.244 nan 8.270 nan 0.000 0.495 320 P HA 0.089 nan 4.420 nan 0.000 0.266 320 P C -0.226 177.050 177.300 -0.041 0.000 1.195 320 P CA 0.034 63.097 63.100 -0.063 0.000 0.768 320 P CB 0.944 32.601 31.700 -0.071 0.000 0.838 321 A N 2.721 125.527 122.820 -0.024 0.000 2.348 321 A HA 0.280 4.601 4.320 0.001 0.000 0.224 321 A C 2.062 179.658 177.584 0.020 0.000 1.227 321 A CA 0.769 52.841 52.037 0.059 0.000 0.885 321 A CB -0.938 18.108 19.000 0.078 0.000 0.933 321 A HN 0.589 nan 8.150 nan 0.000 0.506 322 G N 0.200 108.985 108.800 -0.025 0.000 2.440 322 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 322 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 322 G C 1.416 176.309 174.900 -0.013 0.000 1.154 322 G CA 1.243 46.329 45.100 -0.023 0.000 0.767 322 G HN 0.536 nan 8.290 nan 0.000 0.552 323 Q N -0.137 119.641 119.800 -0.037 0.000 2.124 323 Q HA 0.023 4.363 4.340 0.001 0.000 0.202 323 Q C 2.771 178.780 176.000 0.015 0.000 0.977 323 Q CA 0.980 56.764 55.803 -0.033 0.000 0.850 323 Q CB -0.468 28.223 28.738 -0.079 0.000 0.901 323 Q HN 0.339 nan 8.270 nan 0.000 0.429 324 V N 0.476 120.409 119.914 0.032 0.000 2.295 324 V HA -0.262 3.859 4.120 0.001 0.000 0.246 324 V C 1.988 178.197 176.094 0.191 0.000 1.049 324 V CA 1.660 64.056 62.300 0.161 0.000 1.024 324 V CB -0.417 31.540 31.823 0.223 0.000 0.648 324 V HN 0.370 nan 8.190 nan 0.000 0.447 325 I N 0.244 120.899 120.570 0.141 0.000 2.226 325 I HA -0.246 3.925 4.170 0.001 0.000 0.245 325 I C 2.619 178.848 176.117 0.186 0.000 1.100 325 I CA 1.556 62.955 61.300 0.165 0.000 1.374 325 I CB -0.581 37.481 38.000 0.102 0.000 1.057 325 I HN 0.293 nan 8.210 nan 0.000 0.413 326 A N 0.080 122.966 122.820 0.110 0.000 1.933 326 A HA -0.277 4.044 4.320 0.001 0.000 0.218 326 A C 2.235 179.900 177.584 0.135 0.000 1.175 326 A CA 1.889 53.993 52.037 0.113 0.000 0.628 326 A CB -0.588 18.436 19.000 0.040 0.000 0.814 326 A HN 0.440 nan 8.150 nan 0.000 0.444 327 Q N -1.421 118.416 119.800 0.063 0.000 2.084 327 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 327 Q C 1.835 177.642 176.000 -0.322 0.000 0.978 327 Q CA 2.168 57.894 55.803 -0.128 0.000 0.844 327 Q CB -0.626 28.107 28.738 -0.008 0.000 0.898 327 Q HN 0.681 nan 8.270 nan 0.000 0.426 328 Y N -0.181 120.019 120.300 -0.166 0.000 2.181 328 Y HA -0.270 4.280 4.550 0.001 0.000 0.288 328 Y C 2.015 177.954 175.900 0.065 0.000 1.146 328 Y CA 1.820 59.885 58.100 -0.058 0.000 1.164 328 Y CB -0.810 37.698 38.460 0.081 0.000 0.982 328 Y HN 0.382 nan 8.280 nan 0.000 0.515 329 Y N 1.150 121.420 120.300 -0.049 0.000 2.165 329 Y HA -0.218 4.333 4.550 0.001 0.000 0.286 329 Y C 2.125 177.988 175.900 -0.063 0.000 1.155 329 Y CA 2.206 60.255 58.100 -0.085 0.000 1.164 329 Y CB -0.357 38.100 38.460 -0.005 0.000 0.978 329 Y HN 0.128 nan 8.280 nan 0.000 0.513 330 E N -0.172 119.936 120.200 -0.154 0.000 2.072 330 E HA -0.158 4.192 4.350 0.001 0.000 0.191 330 E C 2.129 178.806 176.600 0.127 0.000 0.985 330 E CA 1.087 57.395 56.400 -0.154 0.000 0.801 330 E CB -0.690 29.009 29.700 -0.001 0.000 0.750 330 E HN 0.452 nan 8.360 nan 0.000 0.452 331 F N 1.115 121.091 119.950 0.042 0.000 2.095 331 F HA -0.134 4.394 4.527 0.001 0.000 0.298 331 F C 2.472 178.213 175.800 -0.098 0.000 1.104 331 F CA 0.596 58.617 58.000 0.036 0.000 1.232 331 F CB -1.138 37.853 39.000 -0.013 0.000 0.987 331 F HN -0.002 nan 8.300 nan 0.000 0.475 332 L N 0.094 121.267 121.223 -0.083 0.000 2.056 332 L HA -0.195 4.146 4.340 0.001 0.000 0.207 332 L C 2.741 179.526 176.870 -0.142 0.000 1.078 332 L CA 1.586 56.311 54.840 -0.191 0.000 0.749 332 L CB -0.446 41.392 42.059 -0.369 0.000 0.901 332 L HN 0.160 nan 8.230 nan 0.000 0.433 333 R N -0.136 120.221 120.500 -0.238 0.000 2.153 333 R HA -0.087 4.253 4.340 0.001 0.000 0.218 333 R C 1.871 178.087 176.300 -0.140 0.000 1.072 333 R CA 0.998 56.958 56.100 -0.233 0.000 0.990 333 R CB -0.197 29.825 30.300 -0.463 0.000 0.889 333 R HN 0.325 nan 8.270 nan 0.000 0.452 334 L N 0.292 121.461 121.223 -0.089 0.000 2.265 334 L HA 0.280 4.620 4.340 0.001 0.000 0.195 334 L C 1.183 178.091 176.870 0.064 0.000 1.083 334 L CA 0.632 55.450 54.840 -0.037 0.000 0.798 334 L CB -0.584 41.397 42.059 -0.131 0.000 0.989 334 L HN 0.542 nan 8.230 nan 0.000 0.472 335 G N 0.161 109.050 108.800 0.149 0.000 2.804 335 G HA2 -0.304 3.656 3.960 0.001 0.000 0.230 335 G HA3 -0.304 3.656 3.960 0.001 0.000 0.230 335 G C 0.369 175.340 174.900 0.118 0.000 1.386 335 G CA 0.245 45.401 45.100 0.094 0.000 0.875 335 G HN 0.222 nan 8.290 nan 0.000 0.557 336 R N 0.003 120.571 120.500 0.114 0.000 2.081 336 R HA -0.072 4.269 4.340 0.001 0.000 0.235 336 R C 2.574 178.958 176.300 0.141 0.000 1.131 336 R CA 1.784 58.012 56.100 0.213 0.000 0.960 336 R CB -0.301 30.138 30.300 0.231 0.000 0.856 336 R HN 0.742 nan 8.270 nan 0.000 0.436 337 E N 0.032 120.288 120.200 0.094 0.000 2.049 337 E HA -0.192 4.159 4.350 0.001 0.000 0.198 337 E C 2.001 178.620 176.600 0.032 0.000 1.007 337 E CA 1.644 58.082 56.400 0.064 0.000 0.809 337 E CB -0.202 29.523 29.700 0.041 0.000 0.749 337 E HN 0.443 nan 8.360 nan 0.000 0.450 338 G N -0.744 108.062 108.800 0.010 0.000 2.394 338 G HA2 -0.243 3.717 3.960 0.001 0.000 0.215 338 G HA3 -0.243 3.717 3.960 0.001 0.000 0.215 338 G C 1.210 176.037 174.900 -0.122 0.000 1.165 338 G CA 0.730 45.797 45.100 -0.055 0.000 0.784 338 G HN 0.288 nan 8.290 nan 0.000 0.535 339 Y N 1.419 121.541 120.300 -0.297 0.000 2.224 339 Y HA -0.108 4.443 4.550 0.001 0.000 0.289 339 Y C 3.327 179.042 175.900 -0.309 0.000 1.146 339 Y CA 1.743 59.540 58.100 -0.505 0.000 1.182 339 Y CB -0.465 37.158 38.460 -1.395 0.000 0.983 339 Y HN 0.137 nan 8.280 nan 0.000 0.524 340 T N -0.242 114.308 114.554 -0.007 0.000 2.720 340 T HA -0.203 4.147 4.350 0.001 0.000 0.268 340 T C 1.804 176.568 174.700 0.107 0.000 1.037 340 T CA 1.802 63.994 62.100 0.153 0.000 1.144 340 T CB -0.175 68.802 68.868 0.182 0.000 0.864 340 T HN 0.259 nan 8.240 nan 0.000 0.444 341 K N 0.385 120.809 120.400 0.041 0.000 2.057 341 K HA 0.009 4.330 4.320 0.001 0.000 0.206 341 K C 2.301 178.903 176.600 0.004 0.000 1.050 341 K CA 0.720 57.020 56.287 0.021 0.000 0.935 341 K CB -0.325 32.169 32.500 -0.009 0.000 0.715 341 K HN 0.115 nan 8.250 nan 0.000 0.439 342 V N 1.097 120.984 119.914 -0.045 0.000 2.307 342 V HA -0.247 3.874 4.120 0.001 0.000 0.245 342 V C 2.236 178.346 176.094 0.027 0.000 1.045 342 V CA 1.686 63.944 62.300 -0.070 0.000 1.024 342 V CB -0.425 31.285 31.823 -0.188 0.000 0.651 342 V HN 0.250 nan 8.190 nan 0.000 0.449 343 Q N 0.196 120.062 119.800 0.110 0.000 2.084 343 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 343 Q C 2.185 178.353 176.000 0.280 0.000 0.978 343 Q CA 1.458 57.397 55.803 0.226 0.000 0.844 343 Q CB -0.593 28.368 28.738 0.371 0.000 0.898 343 Q HN 0.562 nan 8.270 nan 0.000 0.426 344 N N -0.159 118.698 118.700 0.263 0.000 2.149 344 N HA -0.147 4.593 4.740 0.001 0.000 0.188 344 N C 1.444 177.063 175.510 0.181 0.000 1.019 344 N CA 1.358 54.563 53.050 0.257 0.000 0.857 344 N CB -0.294 38.281 38.487 0.146 0.000 0.997 344 N HN 0.308 nan 8.380 nan 0.000 0.426 345 A N 0.289 123.167 122.820 0.096 0.000 1.940 345 A HA -0.098 4.223 4.320 0.001 0.000 0.219 345 A C 2.513 180.124 177.584 0.044 0.000 1.176 345 A CA 1.769 53.830 52.037 0.040 0.000 0.631 345 A CB -0.615 18.377 19.000 -0.013 0.000 0.814 345 A HN 0.272 nan 8.150 nan 0.000 0.446 346 S N -1.654 114.075 115.700 0.048 0.000 2.387 346 S HA -0.079 4.391 4.470 0.001 0.000 0.226 346 S C 1.786 176.382 174.600 -0.008 0.000 1.026 346 S CA 1.145 59.356 58.200 0.018 0.000 0.972 346 S CB -0.494 62.722 63.200 0.027 0.000 0.814 346 S HN 0.644 nan 8.310 nan 0.000 0.477 347 Y N 2.357 122.694 120.300 0.061 0.000 2.224 347 Y HA -0.111 4.439 4.550 0.001 0.000 0.289 347 Y C 2.597 178.515 175.900 0.031 0.000 1.146 347 Y CA 0.978 59.098 58.100 0.033 0.000 1.182 347 Y CB -0.495 37.978 38.460 0.022 0.000 0.983 347 Y HN 0.329 nan 8.280 nan 0.000 0.524 348 Q N -0.943 118.963 119.800 0.178 0.000 2.119 348 Q HA -0.149 4.191 4.340 0.001 0.000 0.201 348 Q C 2.350 178.405 176.000 0.092 0.000 0.972 348 Q CA 1.747 57.612 55.803 0.103 0.000 0.847 348 Q CB -0.352 28.415 28.738 0.048 0.000 0.903 348 Q HN 0.315 nan 8.270 nan 0.000 0.433 349 V N 0.954 120.909 119.914 0.067 0.000 2.307 349 V HA -0.264 3.857 4.120 0.001 0.000 0.245 349 V C 2.283 178.448 176.094 0.119 0.000 1.045 349 V CA 1.820 64.156 62.300 0.061 0.000 1.024 349 V CB -0.968 30.841 31.823 -0.023 0.000 0.651 349 V HN 0.394 nan 8.190 nan 0.000 0.449 350 A N 0.126 123.012 122.820 0.110 0.000 1.883 350 A HA -0.164 4.157 4.320 0.001 0.000 0.217 350 A C 2.433 180.061 177.584 0.074 0.000 1.186 350 A CA 2.270 54.366 52.037 0.100 0.000 0.624 350 A CB -0.920 18.123 19.000 0.072 0.000 0.822 350 A HN 0.582 nan 8.150 nan 0.000 0.444 351 A N -1.663 121.211 122.820 0.091 0.000 1.940 351 A HA -0.132 4.188 4.320 0.001 0.000 0.219 351 A C 2.150 179.752 177.584 0.029 0.000 1.176 351 A CA 1.794 53.859 52.037 0.047 0.000 0.631 351 A CB -0.783 18.257 19.000 0.067 0.000 0.814 351 A HN 0.757 nan 8.150 nan 0.000 0.446 352 Y N 0.421 120.693 120.300 -0.047 0.000 2.163 352 Y HA -0.116 4.434 4.550 0.001 0.000 0.288 352 Y C 1.942 177.789 175.900 -0.089 0.000 1.136 352 Y CA 1.636 59.694 58.100 -0.069 0.000 1.147 352 Y CB -0.379 38.041 38.460 -0.067 0.000 0.987 352 Y HN 0.212 nan 8.280 nan 0.000 0.509 353 L N -0.457 120.656 121.223 -0.185 0.000 2.046 353 L HA -0.215 4.125 4.340 0.001 0.000 0.208 353 L C 2.772 179.473 176.870 -0.281 0.000 1.077 353 L CA 1.158 55.835 54.840 -0.271 0.000 0.747 353 L CB -1.033 40.985 42.059 -0.068 0.000 0.896 353 L HN 0.328 nan 8.230 nan 0.000 0.432 354 A N 0.171 122.874 122.820 -0.195 0.000 1.865 354 A HA -0.272 4.049 4.320 0.001 0.000 0.217 354 A C 1.874 179.198 177.584 -0.433 0.000 1.191 354 A CA 2.307 54.184 52.037 -0.267 0.000 0.623 354 A CB -0.709 18.129 19.000 -0.271 0.000 0.826 354 A HN 0.358 nan 8.150 nan 0.000 0.444 355 D N -0.610 119.574 120.400 -0.359 0.000 2.144 355 D HA -0.100 4.541 4.640 0.001 0.000 0.199 355 D C 2.034 178.150 176.300 -0.306 0.000 0.984 355 D CA 1.228 55.036 54.000 -0.319 0.000 0.834 355 D CB -0.052 40.622 40.800 -0.210 0.000 0.955 355 D HN 0.395 nan 8.370 nan 0.000 0.465 356 E N 0.012 119.964 120.200 -0.413 0.000 2.076 356 E HA -0.018 4.332 4.350 0.001 0.000 0.190 356 E C 2.374 178.790 176.600 -0.307 0.000 0.979 356 E CA 0.266 56.426 56.400 -0.401 0.000 0.807 356 E CB -0.106 29.212 29.700 -0.636 0.000 0.761 356 E HN 0.389 nan 8.360 nan 0.000 0.454 357 I N 1.191 121.549 120.570 -0.355 0.000 2.286 357 I HA -0.224 3.946 4.170 0.001 0.000 0.248 357 I C 2.349 178.449 176.117 -0.029 0.000 1.115 357 I CA 0.886 61.958 61.300 -0.380 0.000 1.392 357 I CB -0.279 37.360 38.000 -0.602 0.000 1.065 357 I HN -0.021 nan 8.210 nan 0.000 0.418 358 A N 0.857 123.728 122.820 0.085 0.000 2.024 358 A HA -0.214 4.107 4.320 0.001 0.000 0.220 358 A C 2.149 179.809 177.584 0.126 0.000 1.164 358 A CA 1.507 53.710 52.037 0.277 0.000 0.643 358 A CB -0.417 18.576 19.000 -0.010 0.000 0.806 358 A HN 0.393 nan 8.150 nan 0.000 0.451 359 K N -0.510 119.900 120.400 0.017 0.000 2.459 359 K HA 0.213 4.534 4.320 0.001 0.000 0.193 359 K C 0.964 177.577 176.600 0.021 0.000 1.030 359 K CA 0.408 56.694 56.287 -0.002 0.000 1.026 359 K CB -0.036 32.441 32.500 -0.039 0.000 0.809 359 K HN 0.491 nan 8.250 nan 0.000 0.504 360 L N -0.522 120.748 121.223 0.079 0.000 2.554 360 L HA 0.221 4.562 4.340 0.001 0.000 0.225 360 L C 0.942 177.877 176.870 0.107 0.000 1.104 360 L CA -0.327 54.597 54.840 0.140 0.000 0.866 360 L CB 0.518 42.708 42.059 0.218 0.000 1.047 360 L HN 0.105 nan 8.230 nan 0.000 0.468 361 G N -0.282 108.414 108.800 -0.173 0.000 2.559 361 G HA2 0.339 4.299 3.960 0.001 0.000 0.291 361 G HA3 0.339 4.299 3.960 0.001 0.000 0.291 361 G C -2.968 171.378 174.900 -0.923 0.000 1.424 361 G CA -0.499 44.206 45.100 -0.658 0.000 0.786 361 G HN -0.322 nan 8.290 nan 0.000 0.485 362 P HA 0.289 nan 4.420 nan 0.000 0.252 362 P C -1.390 175.710 177.300 -0.334 0.000 1.727 362 P CA 0.031 62.900 63.100 -0.385 0.000 1.134 362 P CB -0.428 31.132 31.700 -0.233 0.000 1.876 363 Y N -0.318 119.989 120.300 0.011 0.000 2.487 363 Y HA 0.496 5.046 4.550 0.001 0.000 0.337 363 Y C 0.875 176.737 175.900 -0.065 0.000 1.076 363 Y CA -1.446 56.613 58.100 -0.068 0.000 1.115 363 Y CB 1.733 40.016 38.460 -0.295 0.000 1.235 363 Y HN 0.222 nan 8.280 nan 0.000 0.468 364 E N 2.208 122.454 120.200 0.078 0.000 2.165 364 E HA 0.402 4.753 4.350 0.001 0.000 0.266 364 E C -1.759 174.848 176.600 0.012 0.000 0.889 364 E CA -0.578 55.879 56.400 0.095 0.000 0.756 364 E CB 0.747 30.488 29.700 0.069 0.000 1.131 364 E HN 0.469 nan 8.360 nan 0.000 0.411 365 F N 4.175 124.204 119.950 0.132 0.000 2.394 365 F HA 0.300 4.827 4.527 0.001 0.000 0.340 365 F C 1.184 177.047 175.800 0.105 0.000 1.105 365 F CA -0.319 57.760 58.000 0.131 0.000 1.124 365 F CB 0.851 39.894 39.000 0.071 0.000 1.145 365 F HN 0.535 nan 8.300 nan 0.000 0.505 366 I N 0.742 121.465 120.570 0.255 0.000 3.339 366 I HA 0.075 4.245 4.170 0.001 0.000 0.285 366 I C 0.141 176.390 176.117 0.221 0.000 1.201 366 I CA 0.613 62.036 61.300 0.204 0.000 1.434 366 I CB 0.623 38.711 38.000 0.147 0.000 1.152 366 I HN 0.473 nan 8.210 nan 0.000 0.443 367 C N 0.953 120.391 119.300 0.230 0.000 2.642 367 C HA 0.428 4.888 4.460 0.001 0.000 0.344 367 C C 0.924 176.026 174.990 0.186 0.000 1.110 367 C CA -0.280 58.833 59.018 0.158 0.000 1.298 367 C CB 0.789 28.592 27.740 0.104 0.000 1.827 367 C HN 0.471 nan 8.230 nan 0.000 0.467 368 T N 0.417 115.027 114.554 0.095 0.000 3.228 368 T HA 0.416 4.766 4.350 0.001 0.000 0.278 368 T C 1.134 175.846 174.700 0.020 0.000 1.014 368 T CA 0.694 62.811 62.100 0.027 0.000 0.904 368 T CB 0.084 68.888 68.868 -0.106 0.000 1.110 368 T HN 2.223 nan 8.240 nan 0.000 0.541 369 G N 2.364 111.195 108.800 0.053 0.000 2.176 369 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 369 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 369 G C -0.056 174.950 174.900 0.175 0.000 1.024 369 G CA -0.419 44.748 45.100 0.111 0.000 0.755 369 G HN 0.699 nan 8.290 nan 0.000 0.507 370 R N -0.226 120.308 120.500 0.057 0.000 2.297 370 R HA 0.349 4.690 4.340 0.001 0.000 0.308 370 R C -1.423 174.790 176.300 -0.145 0.000 1.029 370 R CA -1.749 54.333 56.100 -0.030 0.000 0.929 370 R CB 1.158 31.438 30.300 -0.033 0.000 1.046 370 R HN 0.024 nan 8.270 nan 0.000 0.461 371 P HA -0.230 nan 4.420 nan 0.000 0.216 371 P C 0.541 177.735 177.300 -0.176 0.000 1.150 371 P CA 1.363 64.049 63.100 -0.692 0.000 0.843 371 P CB 0.174 31.458 31.700 -0.693 0.000 0.787 372 D N -0.872 119.493 120.400 -0.059 0.000 2.347 372 D HA -0.112 4.528 4.640 0.001 0.000 0.215 372 D C 1.327 177.777 176.300 0.251 0.000 0.976 372 D CA 0.895 54.962 54.000 0.111 0.000 0.884 372 D CB -0.554 40.280 40.800 0.057 0.000 0.915 372 D HN 0.289 nan 8.370 nan 0.000 0.526 373 E N -0.068 120.182 120.200 0.082 0.000 2.340 373 E HA 0.350 4.700 4.350 0.001 0.000 0.198 373 E C 1.102 177.483 176.600 -0.365 0.000 0.961 373 E CA 0.411 56.844 56.400 0.055 0.000 0.905 373 E CB 1.081 30.789 29.700 0.014 0.000 0.884 373 E HN 0.353 nan 8.360 nan 0.000 0.491 374 G N 1.360 109.732 108.800 -0.713 0.000 2.485 374 G HA2 0.242 4.203 3.960 0.001 0.000 0.182 374 G HA3 0.242 4.203 3.960 0.001 0.000 0.182 374 G C -1.109 173.200 174.900 -0.984 0.000 1.172 374 G CA -0.533 43.636 45.100 -1.551 0.000 0.996 374 G HN 0.103 nan 8.290 nan 0.000 0.496 375 I N -1.125 119.041 120.570 -0.673 0.000 3.078 375 I HA 0.679 4.850 4.170 0.001 0.000 0.318 375 I C -2.441 173.483 176.117 -0.322 0.000 1.016 375 I CA -2.524 58.513 61.300 -0.440 0.000 1.130 375 I CB 1.958 39.713 38.000 -0.410 0.000 1.397 375 I HN 0.092 nan 8.210 nan 0.000 0.570 376 P HA 0.285 nan 4.420 nan 0.000 0.249 376 P C -1.064 176.162 177.300 -0.123 0.000 1.737 376 P CA 0.178 63.014 63.100 -0.440 0.000 1.128 376 P CB 0.035 31.395 31.700 -0.567 0.000 1.942 377 A N 1.630 124.410 122.820 -0.067 0.000 2.556 377 A HA 0.715 5.035 4.320 0.001 0.000 0.294 377 A C -1.193 176.418 177.584 0.044 0.000 1.091 377 A CA -0.626 51.399 52.037 -0.020 0.000 0.704 377 A CB 1.574 20.543 19.000 -0.051 0.000 1.300 377 A HN 0.079 nan 8.150 nan 0.000 0.406 378 V N 0.175 120.141 119.914 0.086 0.000 2.487 378 V HA 0.576 4.697 4.120 0.001 0.000 0.298 378 V C -0.694 175.529 176.094 0.214 0.000 1.028 378 V CA -0.521 61.889 62.300 0.182 0.000 0.860 378 V CB 1.156 33.099 31.823 0.200 0.000 0.991 378 V HN 1.103 nan 8.190 nan 0.000 0.427 379 C N 7.714 127.168 119.300 0.257 0.000 2.481 379 C HA 0.932 5.393 4.460 0.001 0.000 0.324 379 C C -0.914 174.179 174.990 0.172 0.000 1.170 379 C CA -0.678 58.420 59.018 0.133 0.000 1.361 379 C CB 0.104 27.897 27.740 0.088 0.000 1.977 379 C HN 0.864 nan 8.230 nan 0.000 0.459 380 F N 3.865 123.661 119.950 -0.257 0.000 2.711 380 F HA 0.855 5.382 4.527 0.001 0.000 0.313 380 F C -0.991 174.600 175.800 -0.349 0.000 1.141 380 F CA -1.021 56.724 58.000 -0.425 0.000 0.941 380 F CB 1.031 39.446 39.000 -0.975 0.000 1.349 380 F HN 0.662 nan 8.300 nan 0.000 0.464 381 K N 1.032 121.324 120.400 -0.180 0.000 2.466 381 K HA 0.739 5.059 4.320 0.001 0.000 0.260 381 K C -1.789 174.835 176.600 0.040 0.000 1.011 381 K CA -1.020 55.157 56.287 -0.184 0.000 0.871 381 K CB 2.342 34.743 32.500 -0.164 0.000 1.404 381 K HN 0.836 nan 8.250 nan 0.000 0.450 382 L N 2.124 123.370 121.223 0.037 0.000 2.397 382 L HA 0.225 4.566 4.340 0.001 0.000 0.271 382 L C 0.224 177.108 176.870 0.024 0.000 1.148 382 L CA -0.519 54.382 54.840 0.101 0.000 0.825 382 L CB 0.608 42.672 42.059 0.009 0.000 1.117 382 L HN 0.585 nan 8.230 nan 0.000 0.456 383 K N 2.225 122.635 120.400 0.017 0.000 2.485 383 K HA 0.003 4.323 4.320 0.001 0.000 0.277 383 K C -0.434 176.152 176.600 -0.025 0.000 0.990 383 K CA -0.333 55.952 56.287 -0.003 0.000 0.994 383 K CB 0.258 32.750 32.500 -0.013 0.000 0.906 383 K HN 0.468 nan 8.250 nan 0.000 0.488 384 D N 1.221 121.609 120.400 -0.021 0.000 2.493 384 D HA -0.030 4.610 4.640 0.001 0.000 0.240 384 D C 1.061 177.343 176.300 -0.029 0.000 1.142 384 D CA 1.181 55.165 54.000 -0.026 0.000 0.872 384 D CB 0.693 41.480 40.800 -0.020 0.000 1.173 384 D HN 0.817 nan 8.370 nan 0.000 0.467 385 G N 2.219 110.999 108.800 -0.033 0.000 2.249 385 G HA2 -0.296 3.664 3.960 0.001 0.000 0.273 385 G HA3 -0.296 3.664 3.960 0.001 0.000 0.273 385 G C 0.197 175.071 174.900 -0.043 0.000 1.036 385 G CA 0.551 45.630 45.100 -0.034 0.000 0.824 385 G HN 0.521 nan 8.290 nan 0.000 0.504 386 E N -0.178 119.988 120.200 -0.056 0.000 2.234 386 E HA 0.566 4.916 4.350 0.001 0.000 0.266 386 E C -1.155 175.383 176.600 -0.103 0.000 0.877 386 E CA -0.895 55.459 56.400 -0.076 0.000 0.758 386 E CB 1.397 31.048 29.700 -0.082 0.000 1.170 386 E HN 0.132 nan 8.360 nan 0.000 0.415 387 D N 4.623 124.956 120.400 -0.111 0.000 2.420 387 D HA 0.308 4.948 4.640 0.001 0.000 0.255 387 D C -1.727 174.469 176.300 -0.173 0.000 1.185 387 D CA -1.676 52.241 54.000 -0.138 0.000 0.904 387 D CB 1.213 41.961 40.800 -0.088 0.000 1.102 387 D HN 0.287 nan 8.370 nan 0.000 0.534 388 P HA 0.202 nan 4.420 nan 0.000 0.241 388 P C 0.722 177.895 177.300 -0.210 0.000 1.191 388 P CA 0.519 63.433 63.100 -0.310 0.000 0.771 388 P CB 0.491 31.856 31.700 -0.557 0.000 0.929 389 G N -0.345 108.328 108.800 -0.212 0.000 2.135 389 G HA2 -0.116 3.844 3.960 0.001 0.000 0.183 389 G HA3 -0.116 3.844 3.960 0.001 0.000 0.183 389 G C -0.272 174.699 174.900 0.118 0.000 1.004 389 G CA -0.155 44.939 45.100 -0.011 0.000 0.677 389 G HN 0.575 nan 8.290 nan 0.000 0.512 390 Y N -2.448 117.878 120.300 0.042 0.000 2.732 390 Y HA 0.709 5.259 4.550 0.001 0.000 0.342 390 Y C -0.265 175.664 175.900 0.049 0.000 1.203 390 Y CA -0.801 57.330 58.100 0.052 0.000 1.092 390 Y CB 0.253 38.748 38.460 0.058 0.000 1.345 390 Y HN 0.857 nan 8.280 nan 0.000 0.458 391 T N -0.928 113.792 114.554 0.278 0.000 2.949 391 T HA 0.506 4.857 4.350 0.001 0.000 0.287 391 T C 0.512 175.360 174.700 0.247 0.000 1.034 391 T CA -0.936 61.262 62.100 0.164 0.000 1.018 391 T CB 1.299 70.257 68.868 0.150 0.000 1.135 391 T HN 0.858 nan 8.240 nan 0.000 0.532 392 L N -0.167 121.072 121.223 0.026 0.000 2.275 392 L HA -0.009 4.332 4.340 0.001 0.000 0.215 392 L C 2.164 178.989 176.870 -0.074 0.000 1.119 392 L CA 1.044 55.841 54.840 -0.072 0.000 0.790 392 L CB -0.679 41.191 42.059 -0.315 0.000 0.919 392 L HN 0.678 nan 8.230 nan 0.000 0.443 393 Y N 0.371 120.678 120.300 0.011 0.000 2.200 393 Y HA -0.218 4.333 4.550 0.001 0.000 0.290 393 Y C 2.497 178.407 175.900 0.016 0.000 1.137 393 Y CA 0.951 59.055 58.100 0.007 0.000 1.163 393 Y CB -0.507 37.962 38.460 0.016 0.000 0.988 393 Y HN 0.228 nan 8.280 nan 0.000 0.518 394 D N -0.243 120.285 120.400 0.214 0.000 2.117 394 D HA -0.156 4.485 4.640 0.001 0.000 0.197 394 D C 2.233 178.553 176.300 0.034 0.000 0.987 394 D CA 1.026 55.105 54.000 0.131 0.000 0.829 394 D CB -0.562 40.340 40.800 0.169 0.000 0.961 394 D HN 0.250 nan 8.370 nan 0.000 0.460 395 L N 0.861 122.072 121.223 -0.021 0.000 2.046 395 L HA -0.128 4.213 4.340 0.001 0.000 0.208 395 L C 2.319 179.117 176.870 -0.121 0.000 1.077 395 L CA 1.540 56.270 54.840 -0.182 0.000 0.747 395 L CB -0.812 41.081 42.059 -0.277 0.000 0.896 395 L HN -0.109 nan 8.230 nan 0.000 0.432 396 S N -0.933 114.742 115.700 -0.041 0.000 2.370 396 S HA -0.276 4.195 4.470 0.001 0.000 0.226 396 S C 2.079 176.694 174.600 0.025 0.000 1.033 396 S CA 1.630 59.832 58.200 0.003 0.000 1.011 396 S CB -0.386 62.846 63.200 0.053 0.000 0.852 396 S HN 0.672 nan 8.310 nan 0.000 0.457 397 E N -0.037 120.181 120.200 0.031 0.000 2.072 397 E HA -0.134 4.217 4.350 0.001 0.000 0.191 397 E C 2.281 178.872 176.600 -0.015 0.000 0.985 397 E CA 0.669 57.081 56.400 0.020 0.000 0.801 397 E CB -0.036 29.679 29.700 0.025 0.000 0.750 397 E HN 0.268 nan 8.360 nan 0.000 0.452 398 R N 0.389 120.862 120.500 -0.044 0.000 2.096 398 R HA -0.100 4.241 4.340 0.001 0.000 0.235 398 R C 2.475 178.748 176.300 -0.045 0.000 1.127 398 R CA 0.814 56.861 56.100 -0.088 0.000 0.968 398 R CB -0.779 29.452 30.300 -0.115 0.000 0.861 398 R HN 0.344 nan 8.270 nan 0.000 0.440 399 L N 0.059 121.276 121.223 -0.009 0.000 2.141 399 L HA -0.079 4.262 4.340 0.001 0.000 0.209 399 L C 2.631 179.602 176.870 0.170 0.000 1.094 399 L CA 1.042 55.944 54.840 0.102 0.000 0.763 399 L CB -0.307 41.797 42.059 0.075 0.000 0.908 399 L HN 0.113 nan 8.230 nan 0.000 0.437 400 R N 0.056 120.609 120.500 0.089 0.000 2.115 400 R HA -0.087 4.254 4.340 0.001 0.000 0.230 400 R C 2.173 178.486 176.300 0.022 0.000 1.111 400 R CA 1.018 57.159 56.100 0.067 0.000 0.976 400 R CB -0.235 30.090 30.300 0.042 0.000 0.870 400 R HN 0.349 nan 8.270 nan 0.000 0.445 401 L N 0.205 121.425 121.223 -0.006 0.000 2.456 401 L HA -0.095 4.246 4.340 0.001 0.000 0.224 401 L C 1.788 178.640 176.870 -0.030 0.000 1.148 401 L CA 0.930 55.745 54.840 -0.042 0.000 0.825 401 L CB -0.105 41.895 42.059 -0.098 0.000 0.937 401 L HN 0.089 nan 8.230 nan 0.000 0.450 402 R N -0.371 120.144 120.500 0.025 0.000 2.393 402 R HA 0.193 4.534 4.340 0.001 0.000 0.244 402 R C 1.174 177.419 176.300 -0.091 0.000 0.920 402 R CA 0.640 56.766 56.100 0.043 0.000 1.076 402 R CB 0.766 31.189 30.300 0.205 0.000 1.119 402 R HN 0.368 nan 8.270 nan 0.000 0.524 403 G N 0.641 109.382 108.800 -0.099 0.000 2.175 403 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 403 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 403 G C -0.342 174.420 174.900 -0.230 0.000 0.982 403 G CA -0.158 44.813 45.100 -0.216 0.000 0.641 403 G HN 0.283 nan 8.290 nan 0.000 0.527 404 W N 0.206 121.517 121.300 0.018 0.000 2.381 404 W HA 0.698 5.358 4.660 0.000 0.000 0.329 404 W C 0.437 176.957 176.519 0.002 0.000 1.157 404 W CA -0.821 56.534 57.345 0.015 0.000 1.240 404 W CB 1.133 30.616 29.460 0.037 0.000 1.199 404 W HN 0.104 nan 8.180 nan 0.000 0.579 405 Q N 2.330 122.285 119.800 0.259 0.000 2.456 405 Q HA 0.432 4.773 4.340 0.001 0.000 0.252 405 Q C -1.718 174.359 176.000 0.128 0.000 1.042 405 Q CA -0.420 55.472 55.803 0.150 0.000 0.766 405 Q CB 0.946 29.743 28.738 0.098 0.000 1.196 405 Q HN 0.371 nan 8.270 nan 0.000 0.504 406 V N 7.421 127.402 119.914 0.112 0.000 2.304 406 V HA 0.456 4.577 4.120 0.001 0.000 0.278 406 V C -2.105 174.027 176.094 0.063 0.000 1.018 406 V CA -1.674 60.663 62.300 0.062 0.000 0.814 406 V CB 1.188 33.034 31.823 0.039 0.000 1.021 406 V HN 0.722 nan 8.190 nan 0.000 0.440 407 P HA 0.246 nan 4.420 nan 0.000 0.268 407 P C -0.592 176.775 177.300 0.112 0.000 1.204 407 P CA 0.203 63.410 63.100 0.180 0.000 0.768 407 P CB 1.371 33.232 31.700 0.268 0.000 0.842 408 A N 4.372 127.262 122.820 0.116 0.000 2.330 408 A HA 0.827 5.148 4.320 0.001 0.000 0.313 408 A C -0.684 176.934 177.584 0.056 0.000 1.124 408 A CA -0.522 51.425 52.037 -0.150 0.000 0.774 408 A CB 0.553 19.434 19.000 -0.198 0.000 1.198 408 A HN 0.563 nan 8.150 nan 0.000 0.465 409 F N -0.652 119.216 119.950 -0.136 0.000 2.779 409 F HA 0.796 5.324 4.527 0.001 0.000 0.316 409 F C -0.378 175.369 175.800 -0.089 0.000 1.164 409 F CA -0.759 57.233 58.000 -0.015 0.000 0.924 409 F CB 1.120 40.125 39.000 0.008 0.000 1.348 409 F HN 0.434 nan 8.300 nan 0.000 0.467 410 T N 1.690 116.367 114.554 0.204 0.000 2.928 410 T HA 0.674 5.024 4.350 0.001 0.000 0.284 410 T C -0.341 174.421 174.700 0.103 0.000 1.008 410 T CA -0.499 61.637 62.100 0.060 0.000 1.057 410 T CB 0.655 69.576 68.868 0.087 0.000 1.018 410 T HN 0.644 nan 8.240 nan 0.000 0.493 411 L N 2.247 123.461 121.223 -0.015 0.000 2.469 411 L HA 0.627 4.967 4.340 0.001 0.000 0.253 411 L C 1.426 178.247 176.870 -0.082 0.000 1.143 411 L CA -0.819 53.990 54.840 -0.050 0.000 0.804 411 L CB 0.433 42.444 42.059 -0.080 0.000 1.214 411 L HN 0.775 nan 8.230 nan 0.000 0.476 412 G N -1.471 107.250 108.800 -0.132 0.000 2.641 412 G HA2 0.518 4.479 3.960 0.001 0.000 0.239 412 G HA3 0.518 4.479 3.960 0.001 0.000 0.239 412 G C 0.344 175.203 174.900 -0.068 0.000 1.402 412 G CA -0.077 44.962 45.100 -0.102 0.000 1.046 412 G HN 0.946 nan 8.290 nan 0.000 0.565 413 G N -0.127 108.646 108.800 -0.045 0.000 2.652 413 G HA2 -0.328 3.633 3.960 0.001 0.000 0.318 413 G HA3 -0.328 3.633 3.960 0.001 0.000 0.318 413 G C 0.886 175.767 174.900 -0.033 0.000 1.295 413 G CA 1.179 46.260 45.100 -0.031 0.000 0.999 413 G HN 0.702 nan 8.290 nan 0.000 0.548 414 E N 1.237 121.415 120.200 -0.036 0.000 2.502 414 E HA 0.473 4.824 4.350 0.001 0.000 0.194 414 E C 1.984 178.558 176.600 -0.043 0.000 1.062 414 E CA 1.034 57.414 56.400 -0.033 0.000 0.867 414 E CB -0.022 29.659 29.700 -0.031 0.000 0.888 414 E HN 0.850 nan 8.360 nan 0.000 0.510 415 A N -0.342 122.445 122.820 -0.055 0.000 2.500 415 A HA 0.080 4.401 4.320 0.001 0.000 0.267 415 A C 1.735 179.287 177.584 -0.055 0.000 1.290 415 A CA 0.071 52.069 52.037 -0.065 0.000 0.928 415 A CB -0.200 18.746 19.000 -0.089 0.000 1.066 415 A HN 0.136 nan 8.150 nan 0.000 0.516 416 T N 0.876 115.407 114.554 -0.040 0.000 3.077 416 T HA -0.123 4.228 4.350 0.001 0.000 0.269 416 T C 1.274 175.966 174.700 -0.014 0.000 1.146 416 T CA 1.712 63.797 62.100 -0.025 0.000 1.091 416 T CB -0.422 68.436 68.868 -0.016 0.000 0.892 416 T HN 0.740 nan 8.240 nan 0.000 0.533 417 D N -0.652 119.734 120.400 -0.023 0.000 2.398 417 D HA 0.100 4.741 4.640 0.001 0.000 0.210 417 D C 0.545 176.823 176.300 -0.036 0.000 1.094 417 D CA -0.242 53.747 54.000 -0.017 0.000 0.839 417 D CB -0.050 40.741 40.800 -0.016 0.000 0.963 417 D HN 0.414 nan 8.370 nan 0.000 0.506 418 I N 1.327 121.860 120.570 -0.061 0.000 2.396 418 I HA 0.201 4.372 4.170 0.001 0.000 0.292 418 I C -0.339 175.690 176.117 -0.146 0.000 0.999 418 I CA -0.894 60.347 61.300 -0.098 0.000 1.310 418 I CB 2.218 40.156 38.000 -0.103 0.000 1.404 418 I HN -0.277 nan 8.210 nan 0.000 0.496 419 V N 7.062 126.849 119.914 -0.211 0.000 2.417 419 V HA 0.419 4.540 4.120 0.001 0.000 0.291 419 V C 0.019 175.844 176.094 -0.449 0.000 1.024 419 V CA -0.570 61.518 62.300 -0.353 0.000 0.861 419 V CB 1.803 33.350 31.823 -0.459 0.000 0.985 419 V HN 0.551 nan 8.190 nan 0.000 0.436 420 V N 2.770 122.317 119.914 -0.611 0.000 3.046 420 V HA 0.769 4.890 4.120 0.001 0.000 0.316 420 V C -0.526 175.042 176.094 -0.876 0.000 1.104 420 V CA -0.992 60.890 62.300 -0.697 0.000 1.006 420 V CB 2.140 33.602 31.823 -0.600 0.000 1.058 420 V HN 0.866 nan 8.190 nan 0.000 0.440 421 M N 2.971 122.028 119.600 -0.905 0.000 2.253 421 M HA 0.654 5.135 4.480 0.001 0.000 0.314 421 M C -0.760 175.200 176.300 -0.566 0.000 1.019 421 M CA -0.651 54.178 55.300 -0.784 0.000 0.932 421 M CB 1.567 33.566 32.600 -1.002 0.000 1.606 421 M HN 0.975 nan 8.290 nan 0.000 0.430 422 R N 5.337 125.685 120.500 -0.254 0.000 2.534 422 R HA 0.720 5.060 4.340 0.001 0.000 0.301 422 R C -1.984 174.311 176.300 -0.008 0.000 0.961 422 R CA -0.455 55.612 56.100 -0.055 0.000 0.871 422 R CB 1.328 31.698 30.300 0.116 0.000 1.170 422 R HN 0.835 nan 8.270 nan 0.000 0.446 423 I N 4.892 125.469 120.570 0.012 0.000 2.406 423 I HA 0.338 4.508 4.170 0.001 0.000 0.290 423 I C -0.335 175.745 176.117 -0.062 0.000 0.999 423 I CA -0.848 60.444 61.300 -0.015 0.000 1.124 423 I CB 1.952 39.981 38.000 0.049 0.000 1.289 423 I HN 0.464 nan 8.210 nan 0.000 0.441 424 M N 5.223 124.732 119.600 -0.152 0.000 2.238 424 M HA 0.340 4.821 4.480 0.001 0.000 0.350 424 M C -1.098 175.130 176.300 -0.119 0.000 1.138 424 M CA -0.399 54.783 55.300 -0.196 0.000 1.040 424 M CB 1.436 33.795 32.600 -0.401 0.000 1.639 424 M HN 0.560 nan 8.290 nan 0.000 0.451 425 C N 5.045 124.360 119.300 0.025 0.000 2.258 425 C HA 0.574 5.034 4.460 0.001 0.000 0.321 425 C C 0.563 175.645 174.990 0.152 0.000 1.168 425 C CA -0.938 58.191 59.018 0.184 0.000 1.531 425 C CB -0.417 27.473 27.740 0.249 0.000 2.095 425 C HN 0.868 nan 8.230 nan 0.000 0.449 426 R N 1.948 122.485 120.500 0.061 0.000 2.856 426 R HA 0.638 4.979 4.340 0.001 0.000 0.258 426 R C -0.078 176.217 176.300 -0.007 0.000 1.066 426 R CA -0.816 55.251 56.100 -0.055 0.000 1.045 426 R CB 0.958 31.130 30.300 -0.214 0.000 1.178 426 R HN 0.643 nan 8.270 nan 0.000 0.499 427 R N -0.190 120.265 120.500 -0.074 0.000 2.537 427 R HA 0.049 4.389 4.340 0.001 0.000 0.281 427 R C 0.400 176.601 176.300 -0.165 0.000 0.988 427 R CA 2.101 58.120 56.100 -0.134 0.000 1.077 427 R CB -0.153 30.049 30.300 -0.163 0.000 0.932 427 R HN 0.978 nan 8.270 nan 0.000 0.409 428 G N 3.750 112.375 108.800 -0.293 0.000 2.339 428 G HA2 -0.278 3.683 3.960 0.001 0.000 0.209 428 G HA3 -0.278 3.683 3.960 0.001 0.000 0.209 428 G C -0.158 174.654 174.900 -0.147 0.000 1.015 428 G CA -0.022 44.896 45.100 -0.304 0.000 0.635 428 G HN 0.584 nan 8.290 nan 0.000 0.499 429 F N 4.614 124.451 119.950 -0.188 0.000 2.605 429 F HA 0.582 5.110 4.527 0.001 0.000 0.352 429 F C 0.507 176.333 175.800 0.043 0.000 1.236 429 F CA -1.370 56.569 58.000 -0.101 0.000 1.267 429 F CB -0.098 38.890 39.000 -0.021 0.000 1.632 429 F HN 0.061 nan 8.300 nan 0.000 0.639 430 E N 2.934 123.141 120.200 0.012 0.000 2.369 430 E HA 0.010 4.360 4.350 0.001 0.000 0.255 430 E C 1.320 177.860 176.600 -0.100 0.000 1.172 430 E CA -0.358 56.047 56.400 0.008 0.000 0.932 430 E CB 0.596 30.380 29.700 0.140 0.000 1.040 430 E HN 0.543 nan 8.360 nan 0.000 0.454 431 M N 1.316 120.841 119.600 -0.125 0.000 2.143 431 M HA -0.209 4.271 4.480 0.001 0.000 0.258 431 M C 0.992 177.203 176.300 -0.148 0.000 1.071 431 M CA 1.708 56.904 55.300 -0.174 0.000 1.088 431 M CB -0.409 32.074 32.600 -0.195 0.000 1.360 431 M HN 0.372 nan 8.290 nan 0.000 0.404 432 D N -0.984 119.340 120.400 -0.127 0.000 2.144 432 D HA -0.146 4.495 4.640 0.001 0.000 0.199 432 D C 1.857 178.028 176.300 -0.215 0.000 0.984 432 D CA 1.455 55.331 54.000 -0.206 0.000 0.834 432 D CB -0.325 40.277 40.800 -0.331 0.000 0.955 432 D HN 0.424 nan 8.370 nan 0.000 0.465 433 F N 1.146 121.068 119.950 -0.047 0.000 2.259 433 F HA 0.031 4.559 4.527 0.001 0.000 0.298 433 F C 2.469 178.284 175.800 0.024 0.000 1.088 433 F CA 0.624 58.692 58.000 0.114 0.000 1.358 433 F CB -0.480 38.670 39.000 0.249 0.000 1.040 433 F HN -0.100 nan 8.300 nan 0.000 0.505 434 A N -0.204 122.499 122.820 -0.196 0.000 1.930 434 A HA -0.143 4.177 4.320 0.001 0.000 0.217 434 A C 2.223 179.829 177.584 0.036 0.000 1.175 434 A CA 1.413 53.344 52.037 -0.177 0.000 0.627 434 A CB -0.457 18.411 19.000 -0.219 0.000 0.815 434 A HN 0.199 nan 8.150 nan 0.000 0.443 435 E N -0.460 119.777 120.200 0.060 0.000 2.077 435 E HA -0.163 4.187 4.350 0.001 0.000 0.193 435 E C 1.962 178.620 176.600 0.096 0.000 0.989 435 E CA 1.136 57.593 56.400 0.095 0.000 0.800 435 E CB -0.425 29.301 29.700 0.043 0.000 0.746 435 E HN 0.514 nan 8.360 nan 0.000 0.452 436 L N 1.169 122.478 121.223 0.143 0.000 2.093 436 L HA -0.106 4.234 4.340 0.001 0.000 0.208 436 L C 2.186 179.215 176.870 0.264 0.000 1.085 436 L CA 1.296 56.286 54.840 0.250 0.000 0.755 436 L CB -0.679 41.609 42.059 0.383 0.000 0.904 436 L HN 0.139 nan 8.230 nan 0.000 0.435 437 L N -0.891 120.376 121.223 0.074 0.000 2.046 437 L HA -0.228 4.112 4.340 0.001 0.000 0.208 437 L C 2.474 179.268 176.870 -0.128 0.000 1.077 437 L CA 1.938 56.534 54.840 -0.408 0.000 0.747 437 L CB -0.580 41.124 42.059 -0.591 0.000 0.896 437 L HN 0.371 nan 8.230 nan 0.000 0.432 438 L N -0.190 121.008 121.223 -0.042 0.000 2.046 438 L HA -0.259 4.081 4.340 0.001 0.000 0.208 438 L C 2.539 179.451 176.870 0.070 0.000 1.077 438 L CA 1.439 56.264 54.840 -0.025 0.000 0.747 438 L CB -0.340 41.687 42.059 -0.054 0.000 0.896 438 L HN 0.344 nan 8.230 nan 0.000 0.432 439 E N -0.154 120.101 120.200 0.092 0.000 2.051 439 E HA -0.227 4.124 4.350 0.001 0.000 0.192 439 E C 1.769 178.454 176.600 0.142 0.000 0.991 439 E CA 1.356 57.824 56.400 0.114 0.000 0.799 439 E CB 0.006 29.777 29.700 0.119 0.000 0.748 439 E HN 0.442 nan 8.360 nan 0.000 0.449 440 D N -0.328 120.177 120.400 0.174 0.000 2.178 440 D HA -0.148 4.493 4.640 0.001 0.000 0.202 440 D C 1.652 178.029 176.300 0.129 0.000 0.974 440 D CA 0.750 54.862 54.000 0.187 0.000 0.841 440 D CB -0.156 40.847 40.800 0.338 0.000 0.953 440 D HN 0.185 nan 8.370 nan 0.000 0.478 441 Y N 1.980 122.265 120.300 -0.025 0.000 2.145 441 Y HA -0.174 4.377 4.550 0.001 0.000 0.286 441 Y C 2.141 178.038 175.900 -0.005 0.000 1.145 441 Y CA 1.557 59.633 58.100 -0.040 0.000 1.148 441 Y CB 0.092 38.510 38.460 -0.071 0.000 0.981 441 Y HN -0.170 nan 8.280 nan 0.000 0.507 442 K N -0.332 120.227 120.400 0.264 0.000 2.057 442 K HA -0.140 4.181 4.320 0.001 0.000 0.207 442 K C 2.345 179.013 176.600 0.113 0.000 1.049 442 K CA 1.159 57.556 56.287 0.183 0.000 0.931 442 K CB -0.425 32.157 32.500 0.136 0.000 0.714 442 K HN 0.350 nan 8.250 nan 0.000 0.440 443 A N 1.160 124.042 122.820 0.104 0.000 1.908 443 A HA -0.182 4.139 4.320 0.001 0.000 0.218 443 A C 2.221 179.856 177.584 0.085 0.000 1.181 443 A CA 1.950 54.045 52.037 0.097 0.000 0.627 443 A CB -0.593 18.465 19.000 0.096 0.000 0.818 443 A HN 0.185 nan 8.150 nan 0.000 0.445 444 S N -0.165 115.546 115.700 0.018 0.000 2.368 444 S HA -0.090 4.381 4.470 0.001 0.000 0.225 444 S C 1.819 176.391 174.600 -0.046 0.000 1.030 444 S CA 1.430 59.603 58.200 -0.045 0.000 0.999 444 S CB -0.444 62.648 63.200 -0.179 0.000 0.844 444 S HN 0.520 nan 8.310 nan 0.000 0.459 445 L N 1.259 122.431 121.223 -0.086 0.000 2.046 445 L HA -0.117 4.224 4.340 0.001 0.000 0.208 445 L C 2.585 179.479 176.870 0.040 0.000 1.077 445 L CA 1.278 56.069 54.840 -0.082 0.000 0.747 445 L CB -0.437 41.621 42.059 -0.003 0.000 0.896 445 L HN 0.289 nan 8.230 nan 0.000 0.432 446 K N -0.499 119.951 120.400 0.084 0.000 2.097 446 K HA -0.245 4.076 4.320 0.001 0.000 0.205 446 K C 2.272 178.952 176.600 0.134 0.000 1.050 446 K CA 1.432 57.780 56.287 0.101 0.000 0.938 446 K CB -0.192 32.370 32.500 0.104 0.000 0.718 446 K HN 0.133 nan 8.250 nan 0.000 0.442 447 Y N 1.351 121.688 120.300 0.062 0.000 2.200 447 Y HA -0.164 4.386 4.550 0.001 0.000 0.290 447 Y C 1.824 177.821 175.900 0.162 0.000 1.137 447 Y CA 1.495 59.665 58.100 0.117 0.000 1.163 447 Y CB -0.031 38.435 38.460 0.010 0.000 0.988 447 Y HN -0.003 nan 8.280 nan 0.000 0.518 448 L N -1.268 120.085 121.223 0.216 0.000 2.083 448 L HA -0.227 4.113 4.340 0.001 0.000 0.209 448 L C 2.759 179.706 176.870 0.128 0.000 1.083 448 L CA 1.550 56.487 54.840 0.161 0.000 0.752 448 L CB -0.710 41.391 42.059 0.069 0.000 0.899 448 L HN 0.182 nan 8.230 nan 0.000 0.433 449 S N -0.417 115.344 115.700 0.100 0.000 2.368 449 S HA -0.180 4.291 4.470 0.001 0.000 0.224 449 S C 1.570 176.168 174.600 -0.003 0.000 1.029 449 S CA 1.443 59.685 58.200 0.069 0.000 0.988 449 S CB -0.141 63.098 63.200 0.066 0.000 0.838 449 S HN 0.406 nan 8.310 nan 0.000 0.462 450 D N -0.044 120.326 120.400 -0.050 0.000 2.347 450 D HA 0.052 4.693 4.640 0.001 0.000 0.215 450 D C -0.144 175.867 176.300 -0.481 0.000 0.976 450 D CA 0.726 54.586 54.000 -0.233 0.000 0.884 450 D CB -0.049 40.589 40.800 -0.270 0.000 0.915 450 D HN 0.544 nan 8.370 nan 0.000 0.526 451 H N -1.225 117.732 119.070 -0.189 0.000 2.379 451 H HA 0.227 4.783 4.556 0.001 0.000 0.229 451 H C -1.805 173.501 175.328 -0.036 0.000 1.423 451 H CA -1.373 54.585 56.048 -0.149 0.000 1.375 451 H CB 1.142 30.750 29.762 -0.257 0.000 1.592 451 H HN -0.098 nan 8.280 nan 0.000 0.507 452 P HA -0.225 nan 4.420 nan 0.000 0.217 452 P C 1.144 178.487 177.300 0.071 0.000 1.148 452 P CA 1.396 64.531 63.100 0.058 0.000 0.834 452 P CB 0.350 32.063 31.700 0.021 0.000 0.783 453 K N -0.909 119.532 120.400 0.069 0.000 2.360 453 K HA -0.072 4.249 4.320 0.001 0.000 0.201 453 K C 1.830 178.479 176.600 0.082 0.000 1.046 453 K CA 0.731 57.058 56.287 0.066 0.000 0.945 453 K CB -0.500 32.037 32.500 0.061 0.000 0.750 453 K HN 0.239 nan 8.250 nan 0.000 0.464 454 L N 0.876 122.165 121.223 0.110 0.000 2.217 454 L HA -0.117 4.223 4.340 0.001 0.000 0.211 454 L C 1.385 178.321 176.870 0.110 0.000 1.107 454 L CA 0.401 55.309 54.840 0.114 0.000 0.783 454 L CB -0.249 41.898 42.059 0.146 0.000 0.919 454 L HN 0.305 nan 8.230 nan 0.000 0.442 455 Q N 0.426 120.296 119.800 0.116 0.000 2.269 455 Q HA 0.045 4.385 4.340 0.001 0.000 0.300 455 Q C 1.087 177.141 176.000 0.089 0.000 1.070 455 Q CA 0.954 56.828 55.803 0.118 0.000 0.957 455 Q CB 0.370 29.170 28.738 0.103 0.000 1.131 455 Q HN 0.389 nan 8.270 nan 0.000 0.377 456 G N 3.777 112.637 108.800 0.100 0.000 2.199 456 G HA2 -0.296 3.665 3.960 0.001 0.000 0.254 456 G HA3 -0.296 3.665 3.960 0.001 0.000 0.254 456 G C 0.603 175.536 174.900 0.056 0.000 0.982 456 G CA 0.392 45.539 45.100 0.079 0.000 0.632 456 G HN 0.706 nan 8.290 nan 0.000 0.529 457 I N 1.439 122.043 120.570 0.056 0.000 2.233 457 I HA 0.140 4.310 4.170 0.001 0.000 0.243 457 I C 2.150 178.268 176.117 0.002 0.000 1.093 457 I CA 1.051 62.369 61.300 0.029 0.000 1.380 457 I CB -0.481 37.541 38.000 0.037 0.000 1.067 457 I HN 0.418 nan 8.210 nan 0.000 0.413 458 A N 1.301 124.132 122.820 0.018 0.000 2.488 458 A HA 0.177 4.498 4.320 0.001 0.000 0.249 458 A C 0.458 177.936 177.584 -0.177 0.000 1.083 458 A CA 0.221 52.240 52.037 -0.031 0.000 0.768 458 A CB 0.286 19.315 19.000 0.049 0.000 1.017 458 A HN 0.424 nan 8.150 nan 0.000 0.496 459 Q N 0.512 120.105 119.800 -0.345 0.000 1.986 459 Q HA 0.101 4.441 4.340 0.001 0.000 0.225 459 Q C -0.706 174.917 176.000 -0.629 0.000 0.836 459 Q CA -0.126 55.289 55.803 -0.646 0.000 1.008 459 Q CB 0.886 29.443 28.738 -0.302 0.000 1.253 459 Q HN 0.880 nan 8.270 nan 0.000 0.415 460 Q N 1.330 120.846 119.800 -0.473 0.000 2.322 460 Q HA 0.335 4.676 4.340 0.001 0.000 0.265 460 Q C -0.653 175.299 176.000 -0.078 0.000 0.985 460 Q CA -0.214 55.460 55.803 -0.216 0.000 0.849 460 Q CB 0.879 29.565 28.738 -0.086 0.000 1.274 460 Q HN -0.049 nan 8.270 nan 0.000 0.449 461 N N 1.810 120.547 118.700 0.061 0.000 2.479 461 N HA 0.156 4.896 4.740 0.001 0.000 0.257 461 N C -0.642 174.990 175.510 0.204 0.000 1.232 461 N CA 0.153 53.357 53.050 0.258 0.000 0.920 461 N CB 0.913 39.547 38.487 0.245 0.000 1.105 461 N HN 0.572 nan 8.380 nan 0.000 0.444 462 S N 0.682 116.535 115.700 0.255 0.000 2.652 462 S HA 0.268 4.738 4.470 0.001 0.000 0.270 462 S C 0.045 174.742 174.600 0.161 0.000 1.243 462 S CA -0.643 57.681 58.200 0.207 0.000 0.999 462 S CB 0.512 63.844 63.200 0.221 0.000 0.973 462 S HN 0.426 nan 8.310 nan 0.000 0.544 463 F N 2.904 122.861 119.950 0.013 0.000 2.590 463 F HA 0.133 4.661 4.527 0.001 0.000 0.389 463 F C 1.327 177.045 175.800 -0.136 0.000 1.049 463 F CA -0.081 57.901 58.000 -0.029 0.000 1.199 463 F CB 0.287 39.299 39.000 0.019 0.000 1.058 463 F HN 0.659 nan 8.300 nan 0.000 0.556 464 K N 4.017 123.934 120.400 -0.805 0.000 2.425 464 K HA 0.069 4.389 4.320 0.001 0.000 0.201 464 K C 1.060 177.138 176.600 -0.870 0.000 1.128 464 K CA 0.063 55.795 56.287 -0.925 0.000 1.000 464 K CB -0.178 31.484 32.500 -1.397 0.000 0.961 464 K HN 0.593 nan 8.250 nan 0.000 0.555 465 H N 1.010 119.553 119.070 -0.879 0.000 2.543 465 H HA 0.038 4.595 4.556 0.001 0.000 0.286 465 H C 0.309 175.348 175.328 -0.482 0.000 1.037 465 H CA 1.388 57.069 56.048 -0.612 0.000 1.250 465 H CB 0.413 29.892 29.762 -0.471 0.000 1.373 465 H HN 0.347 nan 8.280 nan 0.000 0.580 466 T N 0.000 114.325 114.554 -0.381 0.000 3.816 466 T HA 0.000 4.351 4.350 0.001 0.000 0.228 466 T CA 0.000 62.104 62.100 0.007 0.000 1.349 466 T CB 0.000 68.896 68.868 0.046 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658