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 3fz7_1_C 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 1.676 121.475 119.800 -0.002 0.000 2.340 5 Q HA 0.241 4.570 4.340 -0.019 0.000 0.249 5 Q C 0.773 176.771 176.000 -0.003 0.000 0.957 5 Q CA -0.040 55.761 55.803 -0.003 0.000 0.882 5 Q CB 1.543 30.280 28.738 -0.002 0.000 1.235 5 Q HN 0.524 nan 8.270 nan 0.000 0.439 6 V N -2.700 117.212 119.914 -0.003 0.000 3.382 6 V HA 0.190 4.299 4.120 -0.019 0.000 0.296 6 V C 0.266 176.358 176.094 -0.004 0.000 1.529 6 V CA 0.056 62.354 62.300 -0.003 0.000 1.048 6 V CB 0.419 32.240 31.823 -0.004 0.000 0.878 6 V HN 0.778 nan 8.190 nan 0.000 0.442 7 T N -1.685 112.867 114.554 -0.004 0.000 2.912 7 T HA 0.658 4.997 4.350 -0.019 0.000 0.280 7 T C -0.853 173.845 174.700 -0.004 0.000 0.989 7 T CA -0.125 61.972 62.100 -0.004 0.000 0.995 7 T CB 2.284 71.149 68.868 -0.004 0.000 1.077 7 T HN 0.233 nan 8.240 nan 0.000 0.531 8 D N 0.685 121.082 120.400 -0.004 0.000 2.389 8 D HA 0.437 5.066 4.640 -0.019 0.000 0.256 8 D C -0.847 175.451 176.300 -0.003 0.000 1.239 8 D CA -0.467 53.531 54.000 -0.003 0.000 0.925 8 D CB 0.183 40.981 40.800 -0.003 0.000 1.145 8 D HN 0.546 nan 8.370 nan 0.000 0.542 9 L N 1.869 123.090 121.223 -0.003 0.000 2.304 9 L HA 0.662 4.991 4.340 -0.019 0.000 0.268 9 L C 0.450 177.319 176.870 -0.002 0.000 1.010 9 L CA -1.116 53.722 54.840 -0.003 0.000 0.813 9 L CB 1.376 43.433 42.059 -0.003 0.000 1.315 9 L HN 0.029 nan 8.230 nan 0.000 0.445 10 R N -0.806 119.693 120.500 -0.001 0.000 2.732 10 R HA 0.423 4.751 4.340 -0.019 0.000 0.278 10 R C -0.181 176.120 176.300 0.000 0.000 0.976 10 R CA -0.351 55.749 56.100 0.000 0.000 0.963 10 R CB 1.788 32.089 30.300 0.002 0.000 1.150 10 R HN 0.444 nan 8.270 nan 0.000 0.478 11 S N 1.566 117.267 115.700 0.001 0.000 2.582 11 S HA 0.076 4.535 4.470 -0.019 0.000 0.249 11 S C -0.730 173.871 174.600 0.002 0.000 1.072 11 S CA -0.255 57.945 58.200 0.001 0.000 1.115 11 S CB -0.526 62.675 63.200 0.000 0.000 0.790 11 S HN 0.548 nan 8.310 nan 0.000 0.459 12 E N -0.174 120.028 120.200 0.003 0.000 2.413 12 E HA 0.427 4.765 4.350 -0.019 0.000 0.277 12 E C -1.296 175.308 176.600 0.007 0.000 0.958 12 E CA -1.122 55.281 56.400 0.005 0.000 0.779 12 E CB 0.655 30.358 29.700 0.005 0.000 1.278 12 E HN -0.068 nan 8.360 nan 0.000 0.456 13 L N 2.153 123.381 121.223 0.008 0.000 2.462 13 L HA 0.264 4.592 4.340 -0.019 0.000 0.272 13 L C -0.713 176.168 176.870 0.017 0.000 1.166 13 L CA 0.460 55.307 54.840 0.010 0.000 0.880 13 L CB 0.190 42.256 42.059 0.011 0.000 1.142 13 L HN 0.546 nan 8.230 nan 0.000 0.473 14 L N 3.322 124.554 121.223 0.016 0.000 2.331 14 L HA 0.549 4.878 4.340 -0.019 0.000 0.268 14 L C -0.201 176.687 176.870 0.029 0.000 1.015 14 L CA -0.745 54.110 54.840 0.026 0.000 0.807 14 L CB 1.589 43.658 42.059 0.016 0.000 1.293 14 L HN 0.506 nan 8.230 nan 0.000 0.451 15 D N -0.806 119.624 120.400 0.050 0.000 2.362 15 D HA 0.165 4.794 4.640 -0.019 0.000 0.247 15 D C 0.330 176.602 176.300 -0.046 0.000 1.050 15 D CA -0.147 53.871 54.000 0.030 0.000 0.839 15 D CB 2.191 43.092 40.800 0.169 0.000 1.283 15 D HN 0.554 nan 8.370 nan 0.000 0.477 16 S N 3.357 118.988 115.700 -0.116 0.000 2.501 16 S HA 0.003 4.462 4.470 -0.019 0.000 0.220 16 S C 1.463 175.936 174.600 -0.211 0.000 0.997 16 S CA 0.177 58.302 58.200 -0.125 0.000 0.919 16 S CB 0.174 63.311 63.200 -0.105 0.000 0.778 16 S HN 0.471 nan 8.310 nan 0.000 0.523 17 R N -0.039 120.217 120.500 -0.407 0.000 2.075 17 R HA 0.182 4.511 4.340 -0.019 0.000 0.226 17 R C 0.895 176.889 176.300 -0.511 0.000 1.114 17 R CA 1.436 57.164 56.100 -0.621 0.000 0.972 17 R CB -0.336 29.282 30.300 -1.137 0.000 0.869 17 R HN 0.507 nan 8.270 nan 0.000 0.437 18 F N -0.328 119.615 119.950 -0.011 0.000 2.695 18 F HA 0.366 4.879 4.527 -0.023 0.000 0.303 18 F C 1.245 177.042 175.800 -0.006 0.000 1.091 18 F CA -0.214 57.782 58.000 -0.005 0.000 1.300 18 F CB 0.010 39.008 39.000 -0.003 0.000 1.071 18 F HN 0.087 nan 8.300 nan 0.000 0.578 19 G N 1.381 110.235 108.800 0.090 0.000 2.421 19 G HA2 0.001 3.949 3.960 -0.019 0.000 0.300 19 G HA3 0.001 3.949 3.960 -0.019 0.000 0.300 19 G C 0.119 175.067 174.900 0.079 0.000 0.974 19 G CA 0.408 45.543 45.100 0.059 0.000 1.062 19 G HN 0.790 nan 8.290 nan 0.000 0.514 20 A N -0.857 122.028 122.820 0.109 0.000 2.583 20 A HA 0.845 5.154 4.320 -0.019 0.000 0.289 20 A C 0.211 177.841 177.584 0.076 0.000 1.151 20 A CA 0.006 52.095 52.037 0.087 0.000 0.695 20 A CB 0.820 19.875 19.000 0.092 0.000 1.290 20 A HN 0.867 nan 8.150 nan 0.000 0.419 21 K N 0.656 121.083 120.400 0.045 0.000 2.550 21 K HA 0.145 4.453 4.320 -0.019 0.000 0.280 21 K C 0.393 177.026 176.600 0.055 0.000 0.987 21 K CA 0.607 56.916 56.287 0.036 0.000 1.048 21 K CB 0.252 32.761 32.500 0.015 0.000 0.879 21 K HN 0.711 nan 8.250 nan 0.000 0.491 22 S N 4.247 119.979 115.700 0.052 0.000 2.533 22 S HA 0.160 4.619 4.470 -0.019 0.000 0.282 22 S C -0.054 174.576 174.600 0.050 0.000 1.304 22 S CA -0.538 57.701 58.200 0.066 0.000 1.063 22 S CB 0.020 63.248 63.200 0.045 0.000 0.881 22 S HN 0.473 nan 8.310 nan 0.000 0.493 23 I N 4.269 124.877 120.570 0.063 0.000 2.362 23 I HA 0.276 4.435 4.170 -0.019 0.000 0.289 23 I C 0.124 176.264 176.117 0.039 0.000 0.994 23 I CA -0.342 60.978 61.300 0.033 0.000 1.158 23 I CB 1.827 39.826 38.000 -0.001 0.000 1.315 23 I HN 0.524 nan 8.210 nan 0.000 0.451 24 S N 3.123 118.836 115.700 0.021 0.000 2.451 24 S HA 0.262 4.721 4.470 -0.019 0.000 0.301 24 S C 1.110 175.709 174.600 -0.001 0.000 1.116 24 S CA -0.441 57.767 58.200 0.014 0.000 1.093 24 S CB 1.081 64.286 63.200 0.009 0.000 1.017 24 S HN 0.781 nan 8.310 nan 0.000 0.482 25 T N 2.972 117.522 114.554 -0.006 0.000 3.067 25 T HA 0.131 4.470 4.350 -0.019 0.000 0.261 25 T C 1.628 176.313 174.700 -0.024 0.000 1.110 25 T CA 0.523 62.609 62.100 -0.023 0.000 1.113 25 T CB -0.289 68.563 68.868 -0.027 0.000 0.917 25 T HN 0.615 nan 8.240 nan 0.000 0.499 26 I N 1.299 121.860 120.570 -0.016 0.000 2.494 26 I HA 0.266 4.424 4.170 -0.019 0.000 0.250 26 I C 1.874 177.982 176.117 -0.014 0.000 1.112 26 I CA 0.070 61.360 61.300 -0.016 0.000 1.438 26 I CB -0.324 37.668 38.000 -0.014 0.000 1.111 26 I HN 0.290 nan 8.210 nan 0.000 0.431 27 A N 0.674 123.489 122.820 -0.008 0.000 2.425 27 A HA 0.066 4.375 4.320 -0.019 0.000 0.242 27 A C 0.670 178.249 177.584 -0.009 0.000 1.077 27 A CA -0.150 51.884 52.037 -0.005 0.000 0.781 27 A CB -0.071 18.930 19.000 0.001 0.000 1.020 27 A HN 0.508 nan 8.150 nan 0.000 0.494 28 E N -0.075 120.121 120.200 -0.006 0.000 2.450 28 E HA -0.240 4.099 4.350 -0.019 0.000 0.244 28 E C 0.877 177.464 176.600 -0.022 0.000 1.226 28 E CA 0.860 57.255 56.400 -0.009 0.000 0.720 28 E CB -1.741 27.957 29.700 -0.004 0.000 1.254 28 E HN 0.846 nan 8.360 nan 0.000 0.399 29 S N -1.245 114.440 115.700 -0.025 0.000 2.631 29 S HA 0.095 4.553 4.470 -0.019 0.000 0.217 29 S C 1.139 175.720 174.600 -0.032 0.000 0.958 29 S CA 0.044 58.221 58.200 -0.038 0.000 0.920 29 S CB 0.395 63.574 63.200 -0.036 0.000 0.776 29 S HN 0.258 nan 8.310 nan 0.000 0.517 30 K N 0.482 120.872 120.400 -0.017 0.000 2.374 30 K HA 0.224 4.533 4.320 -0.019 0.000 0.202 30 K C 0.016 176.622 176.600 0.010 0.000 1.040 30 K CA -0.138 56.146 56.287 -0.005 0.000 1.085 30 K CB 0.550 33.048 32.500 -0.003 0.000 0.873 30 K HN 0.428 nan 8.250 nan 0.000 0.539 31 R N -0.804 119.702 120.500 0.010 0.000 2.854 31 R HA 0.349 4.677 4.340 -0.019 0.000 0.271 31 R C -0.832 175.501 176.300 0.054 0.000 0.996 31 R CA -0.810 55.318 56.100 0.046 0.000 0.961 31 R CB 0.148 30.474 30.300 0.043 0.000 1.182 31 R HN -0.222 nan 8.270 nan 0.000 0.479 32 F N 2.199 122.130 119.950 -0.032 0.000 2.538 32 F HA 0.292 4.808 4.527 -0.018 0.000 0.371 32 F C -1.718 174.053 175.800 -0.049 0.000 1.087 32 F CA -1.538 56.441 58.000 -0.035 0.000 1.250 32 F CB 0.479 39.458 39.000 -0.034 0.000 1.110 32 F HN 0.439 nan 8.300 nan 0.000 0.570 33 P HA 0.037 nan 4.420 nan 0.000 0.267 33 P C 0.424 177.745 177.300 0.034 0.000 1.200 33 P CA 0.175 63.235 63.100 -0.067 0.000 0.772 33 P CB 0.642 32.252 31.700 -0.151 0.000 0.855 34 L N 0.732 121.885 121.223 -0.117 0.000 2.168 34 L HA 0.061 4.389 4.340 -0.019 0.000 0.203 34 L C 1.056 177.738 176.870 -0.315 0.000 1.078 34 L CA 0.807 55.475 54.840 -0.287 0.000 0.780 34 L CB -0.506 41.216 42.059 -0.562 0.000 0.939 34 L HN 0.454 nan 8.230 nan 0.000 0.451 35 H N 0.133 119.228 119.070 0.041 0.000 2.595 35 H HA 0.368 4.913 4.556 -0.019 0.000 0.346 35 H C -0.554 174.785 175.328 0.018 0.000 1.181 35 H CA -0.829 55.235 56.048 0.026 0.000 1.242 35 H CB 1.002 30.770 29.762 0.010 0.000 1.652 35 H HN 0.035 nan 8.280 nan 0.000 0.548 36 E N 0.981 121.276 120.200 0.158 0.000 2.404 36 E HA 0.176 4.515 4.350 -0.019 0.000 0.261 36 E C 0.038 176.668 176.600 0.051 0.000 1.074 36 E CA -0.080 56.367 56.400 0.078 0.000 0.917 36 E CB 1.107 30.840 29.700 0.055 0.000 0.965 36 E HN 0.353 nan 8.360 nan 0.000 0.433 37 M N 1.523 121.130 119.600 0.013 0.000 2.619 37 M HA 0.387 4.855 4.480 -0.019 0.000 0.297 37 M C -1.024 175.254 176.300 -0.036 0.000 1.229 37 M CA -0.701 54.585 55.300 -0.023 0.000 0.860 37 M CB 1.721 34.299 32.600 -0.037 0.000 1.741 37 M HN 0.311 nan 8.290 nan 0.000 0.462 38 R N 2.365 122.827 120.500 -0.063 0.000 2.502 38 R HA -0.030 4.299 4.340 -0.019 0.000 0.292 38 R C 0.177 176.447 176.300 -0.050 0.000 0.998 38 R CA -0.042 56.021 56.100 -0.061 0.000 1.056 38 R CB 0.161 30.409 30.300 -0.086 0.000 0.939 38 R HN 0.679 nan 8.270 nan 0.000 0.411 39 D N 2.382 122.771 120.400 -0.020 0.000 2.126 39 D HA -0.192 4.436 4.640 -0.019 0.000 0.190 39 D C 0.935 177.260 176.300 0.042 0.000 1.001 39 D CA 1.617 55.622 54.000 0.008 0.000 0.841 39 D CB 0.043 40.846 40.800 0.005 0.000 0.949 39 D HN 0.527 nan 8.370 nan 0.000 0.446 40 D N -0.218 120.199 120.400 0.029 0.000 2.219 40 D HA -0.070 4.558 4.640 -0.019 0.000 0.205 40 D C 2.257 178.609 176.300 0.086 0.000 0.970 40 D CA 0.186 54.241 54.000 0.092 0.000 0.851 40 D CB -0.091 40.742 40.800 0.056 0.000 0.943 40 D HN 0.092 nan 8.370 nan 0.000 0.488 41 V N 1.297 121.157 119.914 -0.090 0.000 2.307 41 V HA -0.206 3.902 4.120 -0.019 0.000 0.245 41 V C 2.552 178.546 176.094 -0.167 0.000 1.045 41 V CA 1.728 63.836 62.300 -0.320 0.000 1.024 41 V CB -0.853 30.636 31.823 -0.556 0.000 0.651 41 V HN 0.180 nan 8.190 nan 0.000 0.449 42 A N -0.236 122.539 122.820 -0.075 0.000 1.908 42 A HA -0.273 4.035 4.320 -0.019 0.000 0.218 42 A C 2.123 179.720 177.584 0.022 0.000 1.181 42 A CA 2.220 54.241 52.037 -0.027 0.000 0.627 42 A CB -0.759 18.237 19.000 -0.007 0.000 0.818 42 A HN 0.555 nan 8.150 nan 0.000 0.445 43 F N 0.533 120.470 119.950 -0.022 0.000 2.075 43 F HA -0.210 4.308 4.527 -0.015 0.000 0.297 43 F C 2.434 178.267 175.800 0.054 0.000 1.113 43 F CA 2.329 60.336 58.000 0.010 0.000 1.218 43 F CB -0.563 38.443 39.000 0.009 0.000 0.984 43 F HN 0.306 nan 8.300 nan 0.000 0.472 44 Q N 0.335 120.107 119.800 -0.046 0.000 2.084 44 Q HA -0.183 4.146 4.340 -0.019 0.000 0.202 44 Q C 2.358 178.357 176.000 -0.002 0.000 0.978 44 Q CA 2.174 57.968 55.803 -0.015 0.000 0.844 44 Q CB -0.276 28.676 28.738 0.358 0.000 0.898 44 Q HN 0.537 nan 8.270 nan 0.000 0.426 45 I N 0.217 120.830 120.570 0.072 0.000 2.208 45 I HA -0.317 3.842 4.170 -0.019 0.000 0.245 45 I C 2.076 178.165 176.117 -0.048 0.000 1.097 45 I CA 1.264 62.602 61.300 0.063 0.000 1.363 45 I CB -0.228 37.802 38.000 0.050 0.000 1.051 45 I HN 0.235 nan 8.210 nan 0.000 0.413 46 I N 0.398 120.888 120.570 -0.133 0.000 2.277 46 I HA -0.252 3.907 4.170 -0.019 0.000 0.243 46 I C 2.341 178.337 176.117 -0.201 0.000 1.094 46 I CA 1.297 62.509 61.300 -0.146 0.000 1.393 46 I CB -0.486 37.433 38.000 -0.136 0.000 1.078 46 I HN 0.284 nan 8.210 nan 0.000 0.417 47 N N 1.355 119.810 118.700 -0.409 0.000 2.061 47 N HA -0.260 4.469 4.740 -0.019 0.000 0.193 47 N C 1.511 176.990 175.510 -0.052 0.000 1.030 47 N CA 2.018 54.842 53.050 -0.376 0.000 0.856 47 N CB -0.106 37.930 38.487 -0.751 0.000 1.023 47 N HN 0.167 nan 8.380 nan 0.000 0.424 48 D N 0.053 120.448 120.400 -0.007 0.000 2.117 48 D HA -0.152 4.477 4.640 -0.019 0.000 0.197 48 D C 1.685 178.044 176.300 0.098 0.000 0.987 48 D CA 1.169 55.224 54.000 0.092 0.000 0.829 48 D CB -0.338 40.450 40.800 -0.021 0.000 0.961 48 D HN 0.656 nan 8.370 nan 0.000 0.460 49 E N 0.533 120.745 120.200 0.020 0.000 2.150 49 E HA -0.091 4.248 4.350 -0.019 0.000 0.193 49 E C 2.277 178.891 176.600 0.022 0.000 0.985 49 E CA 0.357 56.765 56.400 0.013 0.000 0.814 49 E CB -0.304 29.387 29.700 -0.015 0.000 0.752 49 E HN 0.289 nan 8.360 nan 0.000 0.466 50 L N 0.277 121.498 121.223 -0.004 0.000 2.265 50 L HA -0.154 4.174 4.340 -0.019 0.000 0.215 50 L C 1.922 178.757 176.870 -0.058 0.000 1.117 50 L CA 0.888 55.694 54.840 -0.056 0.000 0.782 50 L CB -0.479 41.511 42.059 -0.116 0.000 0.914 50 L HN 0.124 nan 8.230 nan 0.000 0.441 51 Y N -0.009 120.249 120.300 -0.069 0.000 2.465 51 Y HA -0.206 4.330 4.550 -0.024 0.000 0.289 51 Y C 2.164 178.031 175.900 -0.055 0.000 1.150 51 Y CA 0.935 59.000 58.100 -0.058 0.000 1.293 51 Y CB -0.342 38.083 38.460 -0.058 0.000 0.977 51 Y HN 0.165 nan 8.280 nan 0.000 0.556 52 L N -0.693 120.580 121.223 0.083 0.000 2.552 52 L HA -0.043 4.285 4.340 -0.019 0.000 0.227 52 L C 0.263 177.128 176.870 -0.008 0.000 1.146 52 L CA 0.074 54.931 54.840 0.028 0.000 0.858 52 L CB -0.321 41.743 42.059 0.008 0.000 0.969 52 L HN 0.025 nan 8.230 nan 0.000 0.451 53 D N 0.507 120.891 120.400 -0.028 0.000 2.344 53 D HA 0.230 4.859 4.640 -0.019 0.000 0.244 53 D C 0.585 176.857 176.300 -0.047 0.000 1.134 53 D CA 0.191 54.161 54.000 -0.049 0.000 0.930 53 D CB 1.117 41.876 40.800 -0.070 0.000 1.175 53 D HN 0.046 nan 8.370 nan 0.000 0.437 54 G N -0.066 108.704 108.800 -0.051 0.000 2.684 54 G HA2 0.081 4.030 3.960 -0.019 0.000 0.255 54 G HA3 0.081 4.030 3.960 -0.019 0.000 0.255 54 G C 0.740 175.603 174.900 -0.061 0.000 1.219 54 G CA -0.337 44.733 45.100 -0.051 0.000 0.901 54 G HN 0.583 nan 8.290 nan 0.000 0.548 55 N N -1.859 116.805 118.700 -0.059 0.000 2.205 55 N HA 0.310 5.039 4.740 -0.019 0.000 0.201 55 N C 1.237 176.718 175.510 -0.048 0.000 1.128 55 N CA 1.005 54.019 53.050 -0.060 0.000 0.867 55 N CB 0.611 39.061 38.487 -0.061 0.000 0.996 55 N HN 1.233 nan 8.380 nan 0.000 0.503 56 A N -0.221 122.571 122.820 -0.047 0.000 3.413 56 A HA -0.311 3.998 4.320 -0.019 0.000 0.268 56 A C 1.680 179.242 177.584 -0.038 0.000 1.128 56 A CA 1.357 53.372 52.037 -0.037 0.000 1.062 56 A CB -1.898 17.086 19.000 -0.027 0.000 1.121 56 A HN 0.317 nan 8.150 nan 0.000 0.895 57 R N -0.418 120.054 120.500 -0.047 0.000 2.120 57 R HA -0.095 4.233 4.340 -0.019 0.000 0.234 57 R C 1.562 177.833 176.300 -0.049 0.000 1.123 57 R CA 1.782 57.854 56.100 -0.047 0.000 0.975 57 R CB -0.318 29.949 30.300 -0.054 0.000 0.866 57 R HN 0.892 nan 8.270 nan 0.000 0.446 58 Q N 0.594 120.332 119.800 -0.104 0.000 2.222 58 Q HA 0.082 4.411 4.340 -0.019 0.000 0.206 58 Q C -0.149 175.872 176.000 0.036 0.000 0.877 58 Q CA -0.318 55.410 55.803 -0.124 0.000 0.958 58 Q CB 0.286 28.703 28.738 -0.535 0.000 1.075 58 Q HN 0.067 nan 8.270 nan 0.000 0.483 59 N N 1.298 119.996 118.700 -0.003 0.000 2.420 59 N HA 0.105 4.834 4.740 -0.019 0.000 0.249 59 N C -0.229 175.261 175.510 -0.033 0.000 1.033 59 N CA -0.000 53.058 53.050 0.014 0.000 0.944 59 N CB 0.730 39.219 38.487 0.004 0.000 1.113 59 N HN 0.209 nan 8.380 nan 0.000 0.502 60 L N 2.472 123.677 121.223 -0.031 0.000 2.872 60 L HA 0.345 4.674 4.340 -0.019 0.000 0.245 60 L C 1.522 178.328 176.870 -0.105 0.000 1.211 60 L CA -0.194 54.557 54.840 -0.149 0.000 1.013 60 L CB 0.176 42.098 42.059 -0.228 0.000 1.326 60 L HN 0.483 nan 8.230 nan 0.000 0.525 61 A N -0.822 121.975 122.820 -0.037 0.000 2.095 61 A HA 0.081 4.389 4.320 -0.019 0.000 0.212 61 A C 1.217 178.762 177.584 -0.065 0.000 1.162 61 A CA 0.528 52.555 52.037 -0.017 0.000 0.753 61 A CB 0.107 19.163 19.000 0.092 0.000 0.840 61 A HN 0.258 nan 8.150 nan 0.000 0.468 62 T N -1.822 112.709 114.554 -0.039 0.000 2.922 62 T HA 0.489 4.827 4.350 -0.019 0.000 0.285 62 T C 0.168 174.824 174.700 -0.074 0.000 1.005 62 T CA -0.424 61.702 62.100 0.044 0.000 1.061 62 T CB 0.241 69.172 68.868 0.106 0.000 1.007 62 T HN 0.172 nan 8.240 nan 0.000 0.502 63 F N 1.004 120.938 119.950 -0.027 0.000 2.754 63 F HA 0.299 4.814 4.527 -0.020 0.000 0.297 63 F C 1.637 177.354 175.800 -0.138 0.000 1.122 63 F CA -0.643 57.299 58.000 -0.096 0.000 1.400 63 F CB -0.315 38.672 39.000 -0.021 0.000 1.117 63 F HN 0.395 nan 8.300 nan 0.000 0.587 64 C N 1.424 120.800 119.300 0.128 0.000 2.604 64 C HA 0.222 4.670 4.460 -0.019 0.000 0.396 64 C C 0.776 175.766 174.990 0.001 0.000 1.282 64 C CA -1.077 57.974 59.018 0.055 0.000 2.292 64 C CB 0.169 27.902 27.740 -0.011 0.000 2.633 64 C HN 0.211 nan 8.230 nan 0.000 0.620 65 Q N 1.309 121.117 119.800 0.014 0.000 2.330 65 Q HA 0.157 4.486 4.340 -0.019 0.000 0.279 65 Q C 0.973 176.988 176.000 0.025 0.000 1.024 65 Q CA 0.775 56.592 55.803 0.023 0.000 0.900 65 Q CB 0.716 29.488 28.738 0.056 0.000 1.221 65 Q HN 1.006 nan 8.270 nan 0.000 0.396 66 T N -2.377 112.213 114.554 0.060 0.000 3.192 66 T HA 0.123 4.461 4.350 -0.019 0.000 0.295 66 T C -0.105 174.665 174.700 0.117 0.000 0.947 66 T CA -0.583 61.549 62.100 0.053 0.000 0.916 66 T CB -0.042 68.840 68.868 0.024 0.000 1.169 66 T HN 0.440 nan 8.240 nan 0.000 0.540 67 W N 2.438 123.719 121.300 -0.030 0.000 2.213 67 W HA 0.599 5.254 4.660 -0.008 0.000 0.356 67 W C -1.081 175.449 176.519 0.019 0.000 1.273 67 W CA -0.494 56.840 57.345 -0.018 0.000 1.391 67 W CB 0.777 30.225 29.460 -0.020 0.000 1.187 67 W HN 0.022 nan 8.180 nan 0.000 0.649 68 D N 2.674 122.560 120.400 -0.858 0.000 2.629 68 D HA 0.070 4.698 4.640 -0.019 0.000 0.250 68 D C -1.549 174.163 176.300 -0.981 0.000 1.126 68 D CA -0.377 53.270 54.000 -0.588 0.000 0.852 68 D CB 1.837 42.429 40.800 -0.345 0.000 1.335 68 D HN 0.207 nan 8.370 nan 0.000 0.518 69 D N 1.697 121.817 120.400 -0.468 0.000 2.308 69 D HA 0.049 4.678 4.640 -0.019 0.000 0.242 69 D C 0.851 177.100 176.300 -0.084 0.000 1.059 69 D CA -0.408 53.391 54.000 -0.334 0.000 0.830 69 D CB 1.873 42.657 40.800 -0.027 0.000 1.161 69 D HN 0.346 nan 8.370 nan 0.000 0.494 70 E N 2.885 123.014 120.200 -0.118 0.000 2.070 70 E HA -0.271 4.068 4.350 -0.019 0.000 0.197 70 E C 0.910 177.478 176.600 -0.054 0.000 1.004 70 E CA 1.234 57.585 56.400 -0.083 0.000 0.805 70 E CB 0.206 29.848 29.700 -0.096 0.000 0.744 70 E HN 0.433 nan 8.360 nan 0.000 0.451 71 N N 0.050 118.690 118.700 -0.101 0.000 2.149 71 N HA -0.144 4.585 4.740 -0.019 0.000 0.188 71 N C 1.857 177.158 175.510 -0.348 0.000 1.019 71 N CA 1.091 53.994 53.050 -0.244 0.000 0.857 71 N CB -0.330 37.951 38.487 -0.344 0.000 0.997 71 N HN 0.080 nan 8.380 nan 0.000 0.426 72 V N 1.512 121.272 119.914 -0.257 0.000 2.307 72 V HA -0.211 3.898 4.120 -0.019 0.000 0.245 72 V C 2.125 178.111 176.094 -0.180 0.000 1.045 72 V CA 1.396 63.563 62.300 -0.221 0.000 1.024 72 V CB -0.650 31.109 31.823 -0.106 0.000 0.651 72 V HN 0.412 nan 8.190 nan 0.000 0.449 73 H N 0.783 119.759 119.070 -0.156 0.000 2.289 73 H HA -0.221 4.328 4.556 -0.012 0.000 0.294 73 H C 2.434 177.693 175.328 -0.114 0.000 1.095 73 H CA 2.230 58.202 56.048 -0.127 0.000 1.256 73 H CB -0.057 29.629 29.762 -0.126 0.000 1.359 73 H HN 0.452 nan 8.280 nan 0.000 0.487 74 K N 0.433 120.828 120.400 -0.007 0.000 2.025 74 K HA -0.084 4.225 4.320 -0.019 0.000 0.207 74 K C 2.540 179.098 176.600 -0.069 0.000 1.049 74 K CA 0.858 57.120 56.287 -0.042 0.000 0.933 74 K CB -0.122 32.343 32.500 -0.058 0.000 0.714 74 K HN 0.145 nan 8.250 nan 0.000 0.438 75 L N 0.544 121.697 121.223 -0.117 0.000 2.042 75 L HA -0.213 4.116 4.340 -0.019 0.000 0.210 75 L C 2.621 179.444 176.870 -0.078 0.000 1.076 75 L CA 0.946 55.725 54.840 -0.102 0.000 0.749 75 L CB -0.441 41.531 42.059 -0.145 0.000 0.893 75 L HN 0.255 nan 8.230 nan 0.000 0.432 76 M N -0.547 118.993 119.600 -0.101 0.000 2.086 76 M HA -0.237 4.231 4.480 -0.019 0.000 0.261 76 M C 1.971 178.229 176.300 -0.070 0.000 1.067 76 M CA 1.808 57.050 55.300 -0.097 0.000 1.116 76 M CB -1.161 31.353 32.600 -0.144 0.000 1.348 76 M HN 0.242 nan 8.290 nan 0.000 0.407 77 D N 0.404 120.770 120.400 -0.056 0.000 2.144 77 D HA -0.115 4.514 4.640 -0.019 0.000 0.199 77 D C 2.033 178.315 176.300 -0.029 0.000 0.984 77 D CA 0.917 54.896 54.000 -0.035 0.000 0.834 77 D CB -0.023 40.766 40.800 -0.018 0.000 0.955 77 D HN 0.308 nan 8.370 nan 0.000 0.465 78 L N -0.297 120.910 121.223 -0.028 0.000 2.353 78 L HA -0.056 4.273 4.340 -0.019 0.000 0.220 78 L C 1.703 178.562 176.870 -0.018 0.000 1.133 78 L CA 0.761 55.592 54.840 -0.015 0.000 0.798 78 L CB -0.042 42.011 42.059 -0.009 0.000 0.922 78 L HN 0.004 nan 8.230 nan 0.000 0.445 79 S N -1.064 114.613 115.700 -0.037 0.000 2.539 79 S HA 0.172 4.631 4.470 -0.019 0.000 0.221 79 S C 1.702 176.255 174.600 -0.079 0.000 0.987 79 S CA -0.347 57.818 58.200 -0.058 0.000 0.929 79 S CB 0.324 63.491 63.200 -0.055 0.000 0.832 79 S HN 0.289 nan 8.310 nan 0.000 0.492 80 I N 2.215 122.751 120.570 -0.058 0.000 2.315 80 I HA -0.239 3.920 4.170 -0.019 0.000 0.251 80 I C 0.620 176.699 176.117 -0.063 0.000 1.125 80 I CA 1.290 62.557 61.300 -0.054 0.000 1.392 80 I CB 0.097 38.076 38.000 -0.035 0.000 1.065 80 I HN 0.223 nan 8.210 nan 0.000 0.424 81 N N 0.819 119.477 118.700 -0.070 0.000 2.187 81 N HA 0.117 4.846 4.740 -0.019 0.000 0.212 81 N C -0.361 175.001 175.510 -0.246 0.000 1.152 81 N CA 0.141 53.148 53.050 -0.072 0.000 0.872 81 N CB 0.385 38.882 38.487 0.015 0.000 1.025 81 N HN 0.271 nan 8.380 nan 0.000 0.514 82 K N 1.547 121.725 120.400 -0.369 0.000 2.284 82 K HA 0.155 4.464 4.320 -0.019 0.000 0.287 82 K C -0.255 175.933 176.600 -0.688 0.000 1.081 82 K CA -0.417 55.363 56.287 -0.845 0.000 0.910 82 K CB 0.500 32.721 32.500 -0.464 0.000 1.088 82 K HN -0.102 nan 8.250 nan 0.000 0.478 83 N N 2.697 120.839 118.700 -0.930 0.000 2.401 83 N HA -0.031 4.697 4.740 -0.019 0.000 0.255 83 N C 0.409 175.834 175.510 -0.142 0.000 1.110 83 N CA -0.354 52.523 53.050 -0.289 0.000 0.949 83 N CB 0.413 38.873 38.487 -0.046 0.000 1.110 83 N HN 0.628 nan 8.380 nan 0.000 0.490 84 W N 4.925 126.091 121.300 -0.223 0.000 2.331 84 W HA -0.165 4.483 4.660 -0.020 0.000 0.291 84 W C 1.423 177.845 176.519 -0.161 0.000 1.214 84 W CA 0.858 58.103 57.345 -0.167 0.000 1.228 84 W CB -0.057 29.312 29.460 -0.152 0.000 1.135 84 W HN 0.640 nan 8.180 nan 0.000 0.537 85 I N 0.258 120.727 120.570 -0.167 0.000 3.427 85 I HA 0.010 4.168 4.170 -0.019 0.000 0.288 85 I C 0.436 176.308 176.117 -0.408 0.000 1.249 85 I CA 0.873 61.881 61.300 -0.487 0.000 1.421 85 I CB -0.397 37.222 38.000 -0.635 0.000 1.086 85 I HN -0.229 nan 8.210 nan 0.000 0.448 86 D N 0.333 120.621 120.400 -0.186 0.000 2.564 86 D HA 0.072 4.700 4.640 -0.019 0.000 0.226 86 D C 1.258 177.528 176.300 -0.050 0.000 1.149 86 D CA -0.036 53.926 54.000 -0.063 0.000 0.994 86 D CB 0.504 41.374 40.800 0.116 0.000 1.029 86 D HN -0.122 nan 8.370 nan 0.000 0.517 87 K N 0.985 121.234 120.400 -0.251 0.000 2.127 87 K HA -0.182 4.127 4.320 -0.019 0.000 0.208 87 K C 1.630 178.110 176.600 -0.199 0.000 1.047 87 K CA 1.126 57.225 56.287 -0.313 0.000 0.927 87 K CB 0.009 32.130 32.500 -0.632 0.000 0.716 87 K HN 0.480 nan 8.250 nan 0.000 0.450 88 E N -0.180 119.942 120.200 -0.129 0.000 2.031 88 E HA -0.208 4.130 4.350 -0.019 0.000 0.193 88 E C 1.866 178.416 176.600 -0.084 0.000 0.994 88 E CA 1.337 57.751 56.400 0.022 0.000 0.800 88 E CB -0.013 29.738 29.700 0.084 0.000 0.752 88 E HN 0.230 nan 8.360 nan 0.000 0.447 89 E N -0.523 119.558 120.200 -0.198 0.000 2.299 89 E HA -0.069 4.269 4.350 -0.019 0.000 0.193 89 E C -0.352 175.831 176.600 -0.696 0.000 0.998 89 E CA 0.676 56.782 56.400 -0.492 0.000 0.851 89 E CB 0.260 29.538 29.700 -0.704 0.000 0.795 89 E HN 0.255 nan 8.360 nan 0.000 0.492 90 Y N -0.509 119.763 120.300 -0.048 0.000 2.511 90 Y HA 0.311 4.850 4.550 -0.019 0.000 0.356 90 Y C -1.897 173.964 175.900 -0.065 0.000 1.002 90 Y CA -1.964 56.108 58.100 -0.046 0.000 1.127 90 Y CB 1.381 39.814 38.460 -0.046 0.000 1.137 90 Y HN 0.064 nan 8.280 nan 0.000 0.652 91 P HA -0.147 nan 4.420 nan 0.000 0.221 91 P C 1.436 178.740 177.300 0.008 0.000 1.150 91 P CA 1.120 64.219 63.100 -0.002 0.000 0.800 91 P CB 0.655 32.359 31.700 0.006 0.000 0.787 92 Q N 0.205 120.026 119.800 0.035 0.000 2.163 92 Q HA 0.006 4.335 4.340 -0.019 0.000 0.198 92 Q C 2.266 178.276 176.000 0.016 0.000 0.954 92 Q CA 1.480 57.299 55.803 0.026 0.000 0.851 92 Q CB -0.978 27.786 28.738 0.043 0.000 0.928 92 Q HN 0.043 nan 8.270 nan 0.000 0.459 93 S N 0.298 116.027 115.700 0.049 0.000 2.383 93 S HA -0.178 4.281 4.470 -0.019 0.000 0.229 93 S C 1.864 176.462 174.600 -0.005 0.000 1.030 93 S CA 1.025 59.245 58.200 0.034 0.000 1.002 93 S CB -0.500 62.729 63.200 0.048 0.000 0.829 93 S HN 0.567 nan 8.310 nan 0.000 0.467 94 A N 1.744 124.541 122.820 -0.039 0.000 1.855 94 A HA 0.157 4.466 4.320 -0.019 0.000 0.215 94 A C 2.415 179.957 177.584 -0.069 0.000 1.191 94 A CA 1.643 53.617 52.037 -0.106 0.000 0.613 94 A CB -1.267 17.638 19.000 -0.158 0.000 0.829 94 A HN 0.513 nan 8.150 nan 0.000 0.442 95 A N -0.025 122.763 122.820 -0.053 0.000 1.917 95 A HA -0.165 4.144 4.320 -0.019 0.000 0.219 95 A C 2.136 179.661 177.584 -0.098 0.000 1.182 95 A CA 1.741 53.747 52.037 -0.052 0.000 0.633 95 A CB -0.688 18.292 19.000 -0.033 0.000 0.819 95 A HN 0.518 nan 8.150 nan 0.000 0.448 96 I N -0.583 119.902 120.570 -0.142 0.000 2.315 96 I HA -0.227 3.932 4.170 -0.019 0.000 0.248 96 I C 2.268 178.281 176.117 -0.173 0.000 1.117 96 I CA 1.747 62.848 61.300 -0.333 0.000 1.404 96 I CB -0.378 37.420 38.000 -0.337 0.000 1.071 96 I HN 0.366 nan 8.210 nan 0.000 0.419 97 D N 1.093 121.499 120.400 0.009 0.000 2.144 97 D HA -0.173 4.456 4.640 -0.019 0.000 0.199 97 D C 2.228 178.636 176.300 0.179 0.000 0.984 97 D CA 1.368 55.483 54.000 0.191 0.000 0.834 97 D CB -0.025 40.927 40.800 0.254 0.000 0.955 97 D HN 0.238 nan 8.370 nan 0.000 0.465 98 L N -0.245 121.020 121.223 0.070 0.000 2.093 98 L HA -0.052 4.277 4.340 -0.019 0.000 0.208 98 L C 2.712 179.610 176.870 0.046 0.000 1.085 98 L CA 0.785 55.666 54.840 0.068 0.000 0.755 98 L CB -0.318 41.757 42.059 0.026 0.000 0.904 98 L HN 0.027 nan 8.230 nan 0.000 0.435 99 R N -0.699 119.801 120.500 0.001 0.000 2.083 99 R HA -0.189 4.140 4.340 -0.019 0.000 0.237 99 R C 2.415 178.749 176.300 0.057 0.000 1.137 99 R CA 1.819 57.927 56.100 0.014 0.000 0.951 99 R CB -0.954 29.324 30.300 -0.037 0.000 0.851 99 R HN 0.396 nan 8.270 nan 0.000 0.434 100 C N 0.259 119.612 119.300 0.087 0.000 2.401 100 C HA -0.094 4.354 4.460 -0.019 0.000 0.276 100 C C 2.791 177.673 174.990 -0.179 0.000 1.233 100 C CA 0.587 59.646 59.018 0.070 0.000 1.753 100 C CB -0.734 27.058 27.740 0.088 0.000 2.029 100 C HN 0.318 nan 8.230 nan 0.000 0.478 101 V N 1.659 121.555 119.914 -0.030 0.000 2.343 101 V HA -0.195 3.914 4.120 -0.019 0.000 0.247 101 V C 2.215 178.260 176.094 -0.081 0.000 1.051 101 V CA 2.040 64.340 62.300 -0.002 0.000 1.036 101 V CB -0.673 31.270 31.823 0.200 0.000 0.654 101 V HN 0.534 nan 8.190 nan 0.000 0.451 102 N N -0.139 118.529 118.700 -0.053 0.000 2.120 102 N HA -0.106 4.623 4.740 -0.019 0.000 0.188 102 N C 1.825 177.235 175.510 -0.166 0.000 1.024 102 N CA 1.558 54.558 53.050 -0.082 0.000 0.852 102 N CB -0.324 38.138 38.487 -0.040 0.000 1.003 102 N HN 0.426 nan 8.380 nan 0.000 0.424 103 M N 0.029 119.517 119.600 -0.187 0.000 2.086 103 M HA -0.111 4.358 4.480 -0.019 0.000 0.261 103 M C 2.050 178.054 176.300 -0.493 0.000 1.067 103 M CA 1.138 56.258 55.300 -0.299 0.000 1.116 103 M CB -0.190 32.253 32.600 -0.261 0.000 1.348 103 M HN -0.087 nan 8.290 nan 0.000 0.407 104 V N 0.324 119.891 119.914 -0.579 0.000 2.307 104 V HA -0.229 3.880 4.120 -0.019 0.000 0.245 104 V C 2.639 178.246 176.094 -0.812 0.000 1.045 104 V CA 1.911 63.690 62.300 -0.869 0.000 1.024 104 V CB -1.309 29.934 31.823 -0.967 0.000 0.651 104 V HN 0.520 nan 8.190 nan 0.000 0.449 105 A N 0.353 122.911 122.820 -0.437 0.000 1.917 105 A HA -0.356 3.952 4.320 -0.019 0.000 0.219 105 A C 2.045 179.498 177.584 -0.218 0.000 1.182 105 A CA 2.521 54.430 52.037 -0.213 0.000 0.633 105 A CB -0.747 18.176 19.000 -0.128 0.000 0.819 105 A HN 0.643 nan 8.150 nan 0.000 0.448 106 D N -1.040 119.190 120.400 -0.284 0.000 2.149 106 D HA -0.097 4.532 4.640 -0.019 0.000 0.201 106 D C 1.718 177.796 176.300 -0.369 0.000 0.972 106 D CA 1.008 54.848 54.000 -0.266 0.000 0.835 106 D CB -0.197 40.463 40.800 -0.233 0.000 0.966 106 D HN 0.233 nan 8.370 nan 0.000 0.476 107 L N -0.328 120.623 121.223 -0.454 0.000 2.083 107 L HA -0.051 4.278 4.340 -0.019 0.000 0.209 107 L C 1.177 177.852 176.870 -0.325 0.000 1.083 107 L CA 1.215 55.769 54.840 -0.477 0.000 0.752 107 L CB -0.465 41.227 42.059 -0.613 0.000 0.899 107 L HN 0.233 nan 8.230 nan 0.000 0.433 108 W N -0.145 120.964 121.300 -0.319 0.000 3.405 108 W HA 0.178 4.827 4.660 -0.019 0.000 0.300 108 W C 0.569 177.019 176.519 -0.115 0.000 1.286 108 W CA -0.072 57.093 57.345 -0.301 0.000 1.762 108 W CB -1.143 28.185 29.460 -0.221 0.000 1.087 108 W HN 0.385 nan 8.180 nan 0.000 0.703 109 H N -1.748 117.348 119.070 0.044 0.000 2.936 109 H HA -0.142 4.403 4.556 -0.019 0.000 0.276 109 H C 0.912 176.275 175.328 0.059 0.000 1.216 109 H CA 0.758 56.805 56.048 -0.001 0.000 1.132 109 H CB -1.739 27.971 29.762 -0.087 0.000 1.303 109 H HN 0.097 nan 8.280 nan 0.000 0.370 110 A N 1.530 124.407 122.820 0.095 0.000 2.546 110 A HA 0.306 4.615 4.320 -0.019 0.000 0.243 110 A C -1.516 175.994 177.584 -0.124 0.000 1.063 110 A CA -0.673 51.242 52.037 -0.203 0.000 0.757 110 A CB 0.143 18.917 19.000 -0.375 0.000 0.991 110 A HN 0.039 nan 8.150 nan 0.000 0.503 111 P HA 0.164 nan 4.420 nan 0.000 0.263 111 P C 0.071 177.324 177.300 -0.077 0.000 1.175 111 P CA 0.658 63.714 63.100 -0.072 0.000 0.761 111 P CB 0.392 32.053 31.700 -0.066 0.000 0.794 112 A N 5.623 128.413 122.820 -0.050 0.000 2.566 112 A HA 0.239 4.547 4.320 -0.019 0.000 0.245 112 A C -1.624 175.936 177.584 -0.039 0.000 1.056 112 A CA -0.679 51.332 52.037 -0.044 0.000 0.757 112 A CB -1.360 17.622 19.000 -0.030 0.000 0.979 112 A HN 0.421 nan 8.150 nan 0.000 0.508 113 P HA 0.171 nan 4.420 nan 0.000 0.268 113 P C 0.344 177.633 177.300 -0.018 0.000 1.208 113 P CA -0.223 62.861 63.100 -0.027 0.000 0.777 113 P CB 0.545 32.233 31.700 -0.019 0.000 0.875 114 K N 1.671 122.063 120.400 -0.014 0.000 2.062 114 K HA -0.109 4.199 4.320 -0.019 0.000 0.205 114 K C 1.556 178.152 176.600 -0.007 0.000 1.051 114 K CA 1.671 57.952 56.287 -0.010 0.000 0.941 114 K CB -0.419 32.076 32.500 -0.009 0.000 0.719 114 K HN 0.554 nan 8.250 nan 0.000 0.440 115 N N -1.281 117.416 118.700 -0.005 0.000 2.422 115 N HA 0.055 4.784 4.740 -0.019 0.000 0.181 115 N C 0.982 176.492 175.510 0.000 0.000 1.080 115 N CA 1.008 54.057 53.050 -0.001 0.000 0.893 115 N CB 0.574 39.061 38.487 0.001 0.000 0.973 115 N HN 0.204 nan 8.380 nan 0.000 0.456 116 G N -1.038 107.761 108.800 -0.003 0.000 2.195 116 G HA2 -0.242 3.706 3.960 -0.019 0.000 0.224 116 G HA3 -0.242 3.706 3.960 -0.019 0.000 0.224 116 G C -0.331 174.570 174.900 0.001 0.000 0.990 116 G CA 0.168 45.267 45.100 -0.002 0.000 0.639 116 G HN 0.621 nan 8.290 nan 0.000 0.514 117 Q N 0.794 120.597 119.800 0.006 0.000 2.340 117 Q HA 0.804 5.132 4.340 -0.019 0.000 0.268 117 Q C 0.232 176.243 176.000 0.018 0.000 1.031 117 Q CA 0.315 56.128 55.803 0.015 0.000 0.804 117 Q CB 1.468 30.222 28.738 0.026 0.000 1.286 117 Q HN 1.092 nan 8.270 nan 0.000 0.448 118 A N 2.789 125.622 122.820 0.020 0.000 2.406 118 A HA 0.456 4.765 4.320 -0.019 0.000 0.243 118 A C -0.553 177.084 177.584 0.088 0.000 1.082 118 A CA -0.416 51.636 52.037 0.025 0.000 0.786 118 A CB 0.477 19.479 19.000 0.004 0.000 1.029 118 A HN 0.581 nan 8.150 nan 0.000 0.495 119 V N 1.876 121.859 119.914 0.115 0.000 2.389 119 V HA 0.621 4.730 4.120 -0.019 0.000 0.264 119 V C 0.819 177.167 176.094 0.423 0.000 1.049 119 V CA 0.889 63.319 62.300 0.216 0.000 0.932 119 V CB -0.045 31.887 31.823 0.183 0.000 1.011 119 V HN 1.406 nan 8.190 nan 0.000 0.475 120 G N 2.913 111.993 108.800 0.467 0.000 2.368 120 G HA2 0.582 4.531 3.960 -0.019 0.000 0.293 120 G HA3 0.582 4.531 3.960 -0.019 0.000 0.293 120 G C -1.124 174.106 174.900 0.550 0.000 1.467 120 G CA -0.081 45.373 45.100 0.590 0.000 0.804 120 G HN 0.678 nan 8.290 nan 0.000 0.535 121 T N -0.475 114.421 114.554 0.569 0.000 2.932 121 T HA 0.466 4.805 4.350 -0.019 0.000 0.318 121 T C -0.696 174.255 174.700 0.418 0.000 1.265 121 T CA -0.679 61.730 62.100 0.514 0.000 1.036 121 T CB 1.568 70.731 68.868 0.491 0.000 1.209 121 T HN 0.769 nan 8.240 nan 0.000 0.484 122 N N 1.619 120.509 118.700 0.316 0.000 2.453 122 N HA 0.362 5.091 4.740 -0.019 0.000 0.253 122 N C -0.200 175.060 175.510 -0.416 0.000 1.252 122 N CA 0.407 53.218 53.050 -0.399 0.000 0.917 122 N CB 0.872 39.104 38.487 -0.425 0.000 1.117 122 N HN 0.854 nan 8.380 nan 0.000 0.442 123 T N -0.501 113.678 114.554 -0.625 0.000 2.778 123 T HA 0.346 4.684 4.350 -0.019 0.000 0.293 123 T C 1.377 175.756 174.700 -0.534 0.000 1.144 123 T CA -0.828 60.969 62.100 -0.505 0.000 1.010 123 T CB 0.736 69.425 68.868 -0.299 0.000 1.325 123 T HN 0.253 nan 8.240 nan 0.000 0.515 124 I N 0.839 121.181 120.570 -0.381 0.000 2.493 124 I HA 0.236 4.395 4.170 -0.019 0.000 0.254 124 I C 1.419 177.450 176.117 -0.143 0.000 1.160 124 I CA 1.579 62.721 61.300 -0.264 0.000 1.445 124 I CB -1.171 36.723 38.000 -0.177 0.000 1.086 124 I HN 1.025 nan 8.210 nan 0.000 0.433 125 G N -1.641 107.061 108.800 -0.163 0.000 2.430 125 G HA2 0.192 4.141 3.960 -0.019 0.000 0.300 125 G HA3 0.192 4.141 3.960 -0.019 0.000 0.300 125 G C 0.226 175.055 174.900 -0.118 0.000 1.330 125 G CA 0.070 45.113 45.100 -0.095 0.000 0.813 125 G HN -0.160 nan 8.290 nan 0.000 0.487 126 S N -0.559 115.102 115.700 -0.065 0.000 2.399 126 S HA -0.113 4.346 4.470 -0.019 0.000 0.231 126 S C 2.571 177.103 174.600 -0.114 0.000 1.022 126 S CA 1.996 60.166 58.200 -0.049 0.000 0.983 126 S CB -0.214 62.979 63.200 -0.011 0.000 0.803 126 S HN 0.717 nan 8.310 nan 0.000 0.480 127 S N 1.183 116.821 115.700 -0.104 0.000 2.348 127 S HA -0.178 4.280 4.470 -0.019 0.000 0.221 127 S C 1.943 176.448 174.600 -0.160 0.000 1.033 127 S CA 1.723 59.838 58.200 -0.142 0.000 1.010 127 S CB -0.399 62.763 63.200 -0.064 0.000 0.891 127 S HN 0.670 nan 8.310 nan 0.000 0.442 128 E N 0.460 120.589 120.200 -0.118 0.000 2.051 128 E HA -0.117 4.222 4.350 -0.019 0.000 0.192 128 E C 2.148 178.635 176.600 -0.188 0.000 0.991 128 E CA 1.094 57.419 56.400 -0.125 0.000 0.799 128 E CB -0.516 29.110 29.700 -0.124 0.000 0.748 128 E HN 0.576 nan 8.360 nan 0.000 0.449 129 A N 0.613 123.331 122.820 -0.170 0.000 1.948 129 A HA -0.241 4.068 4.320 -0.019 0.000 0.220 129 A C 2.491 179.939 177.584 -0.227 0.000 1.177 129 A CA 1.650 53.602 52.037 -0.142 0.000 0.636 129 A CB -1.045 17.928 19.000 -0.046 0.000 0.815 129 A HN 0.562 nan 8.150 nan 0.000 0.449 130 C N -0.702 118.390 119.300 -0.347 0.000 2.453 130 C HA -0.112 4.337 4.460 -0.019 0.000 0.277 130 C C 2.932 177.430 174.990 -0.819 0.000 1.262 130 C CA 1.291 59.885 59.018 -0.706 0.000 1.718 130 C CB -0.996 26.065 27.740 -1.132 0.000 2.031 130 C HN 0.623 nan 8.230 nan 0.000 0.480 131 M N 0.722 119.973 119.600 -0.580 0.000 2.108 131 M HA -0.122 4.347 4.480 -0.019 0.000 0.261 131 M C 2.025 178.025 176.300 -0.501 0.000 1.066 131 M CA 1.708 56.687 55.300 -0.536 0.000 1.107 131 M CB -1.612 30.836 32.600 -0.254 0.000 1.356 131 M HN 0.382 nan 8.290 nan 0.000 0.406 132 L N -0.444 120.565 121.223 -0.356 0.000 2.093 132 L HA -0.098 4.231 4.340 -0.019 0.000 0.208 132 L C 2.733 179.707 176.870 0.173 0.000 1.085 132 L CA 1.284 55.991 54.840 -0.221 0.000 0.755 132 L CB -1.294 40.577 42.059 -0.314 0.000 0.904 132 L HN 0.398 nan 8.230 nan 0.000 0.435 133 G N -0.393 108.332 108.800 -0.125 0.000 2.394 133 G HA2 -0.121 3.827 3.960 -0.019 0.000 0.215 133 G HA3 -0.121 3.827 3.960 -0.019 0.000 0.215 133 G C 1.575 176.379 174.900 -0.160 0.000 1.165 133 G CA 0.648 45.650 45.100 -0.164 0.000 0.784 133 G HN 0.454 nan 8.290 nan 0.000 0.535 134 G N 0.744 109.244 108.800 -0.499 0.000 2.433 134 G HA2 -0.200 3.748 3.960 -0.019 0.000 0.216 134 G HA3 -0.200 3.748 3.960 -0.019 0.000 0.216 134 G C 1.866 176.618 174.900 -0.247 0.000 1.186 134 G CA 0.966 45.539 45.100 -0.879 0.000 0.779 134 G HN 0.357 nan 8.290 nan 0.000 0.543 135 M N 0.676 120.203 119.600 -0.122 0.000 2.082 135 M HA -0.119 4.350 4.480 -0.019 0.000 0.258 135 M C 3.047 179.560 176.300 0.354 0.000 1.069 135 M CA 1.681 57.090 55.300 0.182 0.000 1.102 135 M CB -0.258 32.374 32.600 0.053 0.000 1.336 135 M HN 0.352 nan 8.290 nan 0.000 0.404 136 A N 0.020 123.040 122.820 0.333 0.000 1.877 136 A HA -0.199 4.110 4.320 -0.019 0.000 0.216 136 A C 2.084 179.902 177.584 0.388 0.000 1.186 136 A CA 1.591 53.839 52.037 0.352 0.000 0.620 136 A CB -0.645 18.686 19.000 0.551 0.000 0.822 136 A HN 0.469 nan 8.150 nan 0.000 0.443 137 M N -0.758 119.043 119.600 0.336 0.000 2.226 137 M HA -0.307 4.162 4.480 -0.019 0.000 0.257 137 M C 2.353 178.882 176.300 0.382 0.000 1.070 137 M CA 2.596 58.075 55.300 0.298 0.000 1.087 137 M CB -0.543 32.164 32.600 0.178 0.000 1.278 137 M HN 0.546 nan 8.290 nan 0.000 0.426 138 K N -0.288 120.372 120.400 0.434 0.000 2.059 138 K HA -0.233 4.076 4.320 -0.019 0.000 0.212 138 K C 1.967 178.893 176.600 0.544 0.000 1.050 138 K CA 1.925 58.510 56.287 0.496 0.000 0.927 138 K CB -0.281 32.555 32.500 0.559 0.000 0.714 138 K HN 0.462 nan 8.250 nan 0.000 0.447 139 W N 1.118 122.578 121.300 0.267 0.000 2.355 139 W HA -0.146 4.503 4.660 -0.018 0.000 0.309 139 W C 2.240 178.864 176.519 0.173 0.000 1.206 139 W CA 1.176 58.637 57.345 0.193 0.000 1.284 139 W CB -0.183 29.339 29.460 0.105 0.000 1.145 139 W HN 0.214 nan 8.180 nan 0.000 0.502 140 R N -0.824 119.917 120.500 0.401 0.000 2.080 140 R HA -0.251 4.077 4.340 -0.019 0.000 0.236 140 R C 1.985 178.435 176.300 0.251 0.000 1.137 140 R CA 2.237 58.501 56.100 0.273 0.000 0.943 140 R CB -1.378 29.075 30.300 0.255 0.000 0.846 140 R HN 0.243 nan 8.270 nan 0.000 0.431 141 W N 1.954 123.328 121.300 0.123 0.000 2.335 141 W HA -0.174 4.475 4.660 -0.019 0.000 0.311 141 W C 2.134 178.676 176.519 0.038 0.000 1.213 141 W CA 1.281 58.677 57.345 0.084 0.000 1.274 141 W CB -0.115 29.404 29.460 0.098 0.000 1.148 141 W HN -0.099 nan 8.180 nan 0.000 0.498 142 R N 0.410 120.933 120.500 0.039 0.000 2.096 142 R HA -0.206 4.123 4.340 -0.019 0.000 0.240 142 R C 2.198 178.320 176.300 -0.296 0.000 1.139 142 R CA 2.221 58.139 56.100 -0.303 0.000 0.952 142 R CB -0.618 29.555 30.300 -0.211 0.000 0.854 142 R HN 0.235 nan 8.270 nan 0.000 0.436 143 K N 0.047 120.366 120.400 -0.136 0.000 2.032 143 K HA -0.174 4.135 4.320 -0.019 0.000 0.209 143 K C 2.226 178.748 176.600 -0.131 0.000 1.048 143 K CA 1.306 57.535 56.287 -0.097 0.000 0.927 143 K CB -0.202 32.294 32.500 -0.007 0.000 0.712 143 K HN 0.084 nan 8.250 nan 0.000 0.441 144 R N 0.453 120.875 120.500 -0.130 0.000 2.083 144 R HA -0.149 4.180 4.340 -0.019 0.000 0.237 144 R C 2.186 178.357 176.300 -0.215 0.000 1.137 144 R CA 1.692 57.712 56.100 -0.132 0.000 0.951 144 R CB -0.049 30.206 30.300 -0.076 0.000 0.851 144 R HN 0.155 nan 8.270 nan 0.000 0.434 145 M N 0.298 119.658 119.600 -0.400 0.000 2.175 145 M HA -0.125 4.343 4.480 -0.019 0.000 0.264 145 M C 1.849 177.990 176.300 -0.265 0.000 1.063 145 M CA 1.614 56.673 55.300 -0.403 0.000 1.119 145 M CB -0.812 31.364 32.600 -0.707 0.000 1.377 145 M HN 0.206 nan 8.290 nan 0.000 0.415 146 E N 0.539 120.589 120.200 -0.251 0.000 2.106 146 E HA -0.092 4.247 4.350 -0.019 0.000 0.192 146 E C 2.120 178.652 176.600 -0.114 0.000 0.984 146 E CA 1.155 57.456 56.400 -0.165 0.000 0.806 146 E CB -0.130 29.480 29.700 -0.149 0.000 0.750 146 E HN 0.505 nan 8.360 nan 0.000 0.458 147 A N 1.185 123.941 122.820 -0.107 0.000 1.978 147 A HA -0.076 4.233 4.320 -0.019 0.000 0.220 147 A C 2.115 179.658 177.584 -0.069 0.000 1.170 147 A CA 1.587 53.580 52.037 -0.073 0.000 0.636 147 A CB -0.267 18.697 19.000 -0.061 0.000 0.810 147 A HN 0.246 nan 8.150 nan 0.000 0.448 148 A N -1.149 121.618 122.820 -0.088 0.000 2.507 148 A HA 0.472 4.780 4.320 -0.019 0.000 0.270 148 A C 1.387 178.930 177.584 -0.069 0.000 1.318 148 A CA 0.677 52.671 52.037 -0.072 0.000 0.924 148 A CB -1.226 17.729 19.000 -0.074 0.000 1.061 148 A HN 1.765 nan 8.150 nan 0.000 0.516 149 G N 0.543 109.300 108.800 -0.072 0.000 2.412 149 G HA2 -0.279 3.669 3.960 -0.019 0.000 0.297 149 G HA3 -0.279 3.669 3.960 -0.019 0.000 0.297 149 G C 0.025 174.886 174.900 -0.065 0.000 0.965 149 G CA 1.072 46.135 45.100 -0.063 0.000 1.134 149 G HN 0.632 nan 8.290 nan 0.000 0.511 150 K N -0.016 120.327 120.400 -0.094 0.000 2.328 150 K HA 0.540 4.849 4.320 -0.019 0.000 0.246 150 K C -2.474 174.069 176.600 -0.095 0.000 0.955 150 K CA -2.167 54.070 56.287 -0.084 0.000 0.817 150 K CB 2.070 34.517 32.500 -0.087 0.000 1.208 150 K HN -0.009 nan 8.250 nan 0.000 0.432 151 P HA 0.047 nan 4.420 nan 0.000 0.271 151 P C -0.062 177.224 177.300 -0.024 0.000 1.218 151 P CA -0.268 62.819 63.100 -0.022 0.000 0.780 151 P CB 0.596 32.309 31.700 0.022 0.000 0.901 152 T N -3.458 111.086 114.554 -0.016 0.000 3.174 152 T HA 0.062 4.401 4.350 -0.019 0.000 0.269 152 T C 0.603 175.472 174.700 0.281 0.000 1.017 152 T CA -0.261 61.866 62.100 0.046 0.000 0.899 152 T CB -0.476 68.310 68.868 -0.136 0.000 1.077 152 T HN 0.380 nan 8.240 nan 0.000 0.552 153 D N 1.297 121.811 120.400 0.190 0.000 2.350 153 D HA 0.002 4.631 4.640 -0.019 0.000 0.213 153 D C 0.718 177.107 176.300 0.148 0.000 1.031 153 D CA 0.004 54.093 54.000 0.147 0.000 0.861 153 D CB 0.080 40.931 40.800 0.085 0.000 0.926 153 D HN 0.341 nan 8.370 nan 0.000 0.520 154 K N 1.708 122.226 120.400 0.197 0.000 3.174 154 K HA 0.258 4.567 4.320 -0.019 0.000 0.207 154 K C -2.525 174.106 176.600 0.052 0.000 1.190 154 K CA -1.439 54.920 56.287 0.121 0.000 1.054 154 K CB 1.473 34.036 32.500 0.105 0.000 1.154 154 K HN 0.174 nan 8.250 nan 0.000 0.495 155 P HA 0.038 nan 4.420 nan 0.000 0.275 155 P C -1.090 176.042 177.300 -0.280 0.000 1.227 155 P CA -0.264 62.546 63.100 -0.484 0.000 0.781 155 P CB 0.855 32.153 31.700 -0.671 0.000 0.906 156 N N 1.969 120.482 118.700 -0.312 0.000 2.469 156 N HA 0.635 5.364 4.740 -0.019 0.000 0.286 156 N C -1.500 173.906 175.510 -0.173 0.000 1.275 156 N CA -0.931 52.017 53.050 -0.171 0.000 0.790 156 N CB 0.996 39.422 38.487 -0.101 0.000 1.446 156 N HN 0.215 nan 8.380 nan 0.000 0.501 157 L N 0.829 121.997 121.223 -0.092 0.000 2.470 157 L HA 0.595 4.924 4.340 -0.019 0.000 0.268 157 L C -1.687 175.126 176.870 -0.095 0.000 0.964 157 L CA -0.871 53.921 54.840 -0.080 0.000 0.839 157 L CB 1.525 43.597 42.059 0.022 0.000 1.276 157 L HN 0.560 nan 8.230 nan 0.000 0.403 158 V N 4.868 124.708 119.914 -0.123 0.000 2.427 158 V HA 0.750 4.858 4.120 -0.019 0.000 0.286 158 V C 0.379 176.382 176.094 -0.152 0.000 1.034 158 V CA -0.170 62.058 62.300 -0.121 0.000 0.893 158 V CB 1.339 33.088 31.823 -0.123 0.000 0.982 158 V HN 1.045 nan 8.190 nan 0.000 0.452 159 C N 2.504 121.728 119.300 -0.126 0.000 3.314 159 C HA 0.973 5.421 4.460 -0.019 0.000 0.344 159 C C 0.466 175.422 174.990 -0.058 0.000 1.461 159 C CA -0.080 58.853 59.018 -0.142 0.000 1.249 159 C CB 1.161 28.764 27.740 -0.228 0.000 1.632 159 C HN 0.983 nan 8.230 nan 0.000 0.452 160 G N -0.472 108.316 108.800 -0.020 0.000 2.890 160 G HA2 0.753 4.702 3.960 -0.019 0.000 0.189 160 G HA3 0.753 4.702 3.960 -0.019 0.000 0.189 160 G C -2.596 172.376 174.900 0.121 0.000 1.342 160 G CA -0.879 44.262 45.100 0.069 0.000 1.026 160 G HN 0.771 nan 8.290 nan 0.000 0.579 161 P HA 0.143 nan 4.420 nan 0.000 0.244 161 P C 0.675 178.229 177.300 0.424 0.000 1.723 161 P CA -0.235 63.050 63.100 0.309 0.000 1.110 161 P CB -0.479 31.425 31.700 0.341 0.000 1.972 162 V N -0.564 119.539 119.914 0.315 0.000 3.432 162 V HA 0.118 4.227 4.120 -0.019 0.000 0.304 162 V C 0.811 177.172 176.094 0.445 0.000 1.107 162 V CA -0.468 62.022 62.300 0.317 0.000 1.153 162 V CB 0.039 32.001 31.823 0.231 0.000 1.072 162 V HN 0.250 nan 8.190 nan 0.000 0.485 163 Q N 0.320 120.340 119.800 0.366 0.000 2.317 163 Q HA 0.297 4.626 4.340 -0.019 0.000 0.229 163 Q C 0.996 177.207 176.000 0.352 0.000 0.984 163 Q CA -0.196 55.752 55.803 0.242 0.000 0.911 163 Q CB 1.378 30.171 28.738 0.090 0.000 1.217 163 Q HN 0.903 nan 8.270 nan 0.000 0.501 164 I N 1.825 122.546 120.570 0.252 0.000 2.315 164 I HA -0.364 3.795 4.170 -0.019 0.000 0.251 164 I C 2.291 178.484 176.117 0.126 0.000 1.125 164 I CA 1.610 63.024 61.300 0.189 0.000 1.392 164 I CB -0.027 37.930 38.000 -0.071 0.000 1.065 164 I HN 0.875 nan 8.210 nan 0.000 0.424 165 C N -0.486 118.809 119.300 -0.009 0.000 2.403 165 C HA -0.203 4.246 4.460 -0.019 0.000 0.279 165 C C 2.298 177.129 174.990 -0.266 0.000 1.269 165 C CA 0.246 59.148 59.018 -0.194 0.000 1.774 165 C CB -2.088 25.439 27.740 -0.355 0.000 1.993 165 C HN 0.701 nan 8.230 nan 0.000 0.496 166 W N -0.152 121.208 121.300 0.100 0.000 2.476 166 W HA 0.096 4.745 4.660 -0.018 0.000 0.281 166 W C 2.939 179.476 176.519 0.031 0.000 1.230 166 W CA 0.976 58.364 57.345 0.072 0.000 1.287 166 W CB -0.589 28.865 29.460 -0.011 0.000 1.108 166 W HN 0.446 nan 8.180 nan 0.000 0.567 167 H N 0.540 119.741 119.070 0.218 0.000 2.389 167 H HA -0.067 4.478 4.556 -0.019 0.000 0.299 167 H C 1.783 177.073 175.328 -0.063 0.000 1.081 167 H CA 1.435 57.537 56.048 0.090 0.000 1.345 167 H CB -0.094 29.703 29.762 0.058 0.000 1.393 167 H HN 0.245 nan 8.280 nan 0.000 0.520 168 K N 0.238 120.613 120.400 -0.041 0.000 2.062 168 K HA -0.110 4.199 4.320 -0.019 0.000 0.205 168 K C 2.095 178.538 176.600 -0.262 0.000 1.051 168 K CA 0.959 56.975 56.287 -0.451 0.000 0.941 168 K CB -0.213 32.065 32.500 -0.370 0.000 0.719 168 K HN 0.093 nan 8.250 nan 0.000 0.440 169 F N 2.025 121.969 119.950 -0.011 0.000 2.102 169 F HA -0.202 4.314 4.527 -0.019 0.000 0.298 169 F C 2.155 178.169 175.800 0.356 0.000 1.105 169 F CA 1.454 59.622 58.000 0.280 0.000 1.239 169 F CB -0.452 38.575 39.000 0.044 0.000 0.991 169 F HN -0.039 nan 8.300 nan 0.000 0.474 170 A N 0.471 123.307 122.820 0.026 0.000 1.902 170 A HA -0.196 4.112 4.320 -0.019 0.000 0.217 170 A C 2.287 179.815 177.584 -0.093 0.000 1.181 170 A CA 1.875 53.859 52.037 -0.088 0.000 0.623 170 A CB -0.840 18.196 19.000 0.060 0.000 0.818 170 A HN 0.478 nan 8.150 nan 0.000 0.443 171 R N -1.696 118.755 120.500 -0.082 0.000 2.066 171 R HA -0.112 4.216 4.340 -0.019 0.000 0.232 171 R C 1.825 178.140 176.300 0.025 0.000 1.131 171 R CA 1.710 57.773 56.100 -0.061 0.000 0.955 171 R CB -0.542 29.670 30.300 -0.146 0.000 0.851 171 R HN 0.521 nan 8.270 nan 0.000 0.432 172 Y N -1.617 118.643 120.300 -0.067 0.000 2.439 172 Y HA -0.091 4.448 4.550 -0.019 0.000 0.292 172 Y C 1.203 176.830 175.900 -0.455 0.000 1.130 172 Y CA 0.092 58.018 58.100 -0.289 0.000 1.254 172 Y CB -0.136 38.066 38.460 -0.429 0.000 1.000 172 Y HN 0.220 nan 8.280 nan 0.000 0.554 173 W N 0.425 121.669 121.300 -0.094 0.000 2.966 173 W HA 0.176 4.824 4.660 -0.019 0.000 0.406 173 W C -0.350 176.086 176.519 -0.139 0.000 1.027 173 W CA -0.112 57.144 57.345 -0.148 0.000 1.930 173 W CB 0.184 29.416 29.460 -0.381 0.000 1.144 173 W HN 0.072 nan 8.180 nan 0.000 0.626 174 D N 0.755 121.171 120.400 0.027 0.000 2.723 174 D HA -0.149 4.480 4.640 -0.019 0.000 0.236 174 D C -0.322 175.981 176.300 0.005 0.000 1.138 174 D CA 0.778 54.790 54.000 0.020 0.000 0.676 174 D CB -1.579 39.245 40.800 0.041 0.000 1.069 174 D HN -0.121 nan 8.370 nan 0.000 0.430 175 V N 0.526 120.413 119.914 -0.046 0.000 2.459 175 V HA 0.185 4.294 4.120 -0.019 0.000 0.295 175 V C 0.710 176.786 176.094 -0.030 0.000 1.029 175 V CA -0.788 61.481 62.300 -0.051 0.000 0.874 175 V CB 2.177 33.961 31.823 -0.065 0.000 0.985 175 V HN 0.090 nan 8.190 nan 0.000 0.438 176 E N 3.417 123.598 120.200 -0.031 0.000 2.299 176 E HA 0.169 4.507 4.350 -0.019 0.000 0.272 176 E C -0.918 175.674 176.600 -0.014 0.000 1.043 176 E CA -0.617 55.773 56.400 -0.016 0.000 0.895 176 E CB 1.005 30.694 29.700 -0.018 0.000 1.011 176 E HN 0.523 nan 8.360 nan 0.000 0.432 177 L N 6.252 127.474 121.223 -0.001 0.000 2.295 177 L HA 0.191 4.520 4.340 -0.019 0.000 0.288 177 L C -0.066 176.793 176.870 -0.019 0.000 1.079 177 L CA 0.150 54.984 54.840 -0.011 0.000 0.830 177 L CB 0.289 42.331 42.059 -0.028 0.000 1.200 177 L HN 0.468 nan 8.230 nan 0.000 0.438 178 R N 4.321 124.801 120.500 -0.033 0.000 3.235 178 R HA 0.130 4.459 4.340 -0.019 0.000 0.232 178 R C -0.311 175.968 176.300 -0.035 0.000 1.475 178 R CA -0.121 55.961 56.100 -0.031 0.000 1.405 178 R CB 0.041 30.316 30.300 -0.042 0.000 1.266 178 R HN 0.593 nan 8.270 nan 0.000 0.650 179 E N 2.779 122.969 120.200 -0.017 0.000 2.152 179 E HA 0.076 4.415 4.350 -0.019 0.000 0.285 179 E C -0.508 176.096 176.600 0.006 0.000 1.043 179 E CA -0.798 55.597 56.400 -0.007 0.000 0.839 179 E CB 0.620 30.334 29.700 0.022 0.000 1.069 179 E HN 0.230 nan 8.360 nan 0.000 0.399 180 I N 8.280 128.851 120.570 0.002 0.000 2.587 180 I HA 0.047 4.206 4.170 -0.019 0.000 0.284 180 I C -1.822 174.306 176.117 0.017 0.000 1.134 180 I CA -1.563 59.741 61.300 0.006 0.000 1.410 180 I CB 0.311 38.316 38.000 0.007 0.000 1.392 180 I HN 0.507 nan 8.210 nan 0.000 0.545 181 P HA 0.124 nan 4.420 nan 0.000 0.274 181 P C -0.500 176.784 177.300 -0.026 0.000 1.231 181 P CA -0.470 62.628 63.100 -0.004 0.000 0.790 181 P CB 0.572 32.267 31.700 -0.009 0.000 0.951 182 M N 2.398 121.969 119.600 -0.049 0.000 2.239 182 M HA 0.172 4.640 4.480 -0.019 0.000 0.348 182 M C 1.065 177.308 176.300 -0.096 0.000 1.239 182 M CA 0.701 55.939 55.300 -0.104 0.000 1.114 182 M CB 0.201 32.725 32.600 -0.126 0.000 1.641 182 M HN 0.391 nan 8.290 nan 0.000 0.453 183 R N 2.835 123.265 120.500 -0.116 0.000 2.774 183 R HA 0.678 5.007 4.340 -0.019 0.000 0.272 183 R C -3.221 173.018 176.300 -0.102 0.000 1.000 183 R CA -2.038 54.009 56.100 -0.087 0.000 0.906 183 R CB 0.920 31.186 30.300 -0.057 0.000 1.227 183 R HN 0.220 nan 8.270 nan 0.000 0.468 184 P HA 0.058 nan 4.420 nan 0.000 0.263 184 P C 0.455 177.719 177.300 -0.060 0.000 1.195 184 P CA 1.741 64.800 63.100 -0.068 0.000 0.762 184 P CB 0.820 32.492 31.700 -0.046 0.000 0.799 185 G N 2.717 111.479 108.800 -0.063 0.000 2.241 185 G HA2 -0.211 3.737 3.960 -0.019 0.000 0.244 185 G HA3 -0.211 3.737 3.960 -0.019 0.000 0.244 185 G C -0.260 174.610 174.900 -0.050 0.000 0.998 185 G CA 0.212 45.289 45.100 -0.038 0.000 0.621 185 G HN 0.692 nan 8.290 nan 0.000 0.519 186 Q N -0.641 119.095 119.800 -0.106 0.000 2.567 186 Q HA 0.638 4.967 4.340 -0.019 0.000 0.233 186 Q C 0.288 176.109 176.000 -0.298 0.000 0.833 186 Q CA -0.848 54.872 55.803 -0.139 0.000 0.844 186 Q CB 0.479 29.201 28.738 -0.028 0.000 1.423 186 Q HN 0.214 nan 8.270 nan 0.000 0.442 187 L N 1.381 122.179 121.223 -0.710 0.000 2.599 187 L HA 0.279 4.607 4.340 -0.019 0.000 0.230 187 L C -0.522 175.850 176.870 -0.831 0.000 1.141 187 L CA 0.551 54.831 54.840 -0.933 0.000 0.877 187 L CB -0.084 41.199 42.059 -1.294 0.000 1.009 187 L HN 0.448 nan 8.230 nan 0.000 0.447 188 F N -1.578 118.401 119.950 0.048 0.000 2.664 188 F HA 0.379 4.895 4.527 -0.019 0.000 0.329 188 F C 0.226 176.049 175.800 0.037 0.000 1.090 188 F CA -1.592 56.437 58.000 0.050 0.000 0.978 188 F CB 1.165 40.200 39.000 0.059 0.000 1.378 188 F HN -0.309 nan 8.300 nan 0.000 0.495 189 M N 3.847 123.595 119.600 0.247 0.000 2.341 189 M HA 0.190 4.658 4.480 -0.019 0.000 0.336 189 M C -0.670 175.703 176.300 0.121 0.000 1.489 189 M CA -0.271 55.102 55.300 0.122 0.000 1.278 189 M CB -0.400 32.242 32.600 0.069 0.000 1.657 189 M HN 0.617 nan 8.290 nan 0.000 0.455 190 D N 5.508 125.967 120.400 0.099 0.000 2.348 190 D HA 0.274 4.903 4.640 -0.019 0.000 0.249 190 D C -2.350 173.980 176.300 0.050 0.000 1.110 190 D CA -1.658 52.397 54.000 0.092 0.000 0.967 190 D CB 0.348 41.198 40.800 0.083 0.000 1.139 190 D HN 0.294 nan 8.370 nan 0.000 0.466 191 P HA -0.208 nan 4.420 nan 0.000 0.216 191 P C 1.431 178.732 177.300 0.001 0.000 1.154 191 P CA 1.723 64.837 63.100 0.022 0.000 0.865 191 P CB 0.158 31.880 31.700 0.036 0.000 0.789 192 K N -0.138 120.270 120.400 0.014 0.000 2.007 192 K HA -0.102 4.206 4.320 -0.019 0.000 0.206 192 K C 2.189 178.783 176.600 -0.010 0.000 1.047 192 K CA 1.259 57.550 56.287 0.007 0.000 0.937 192 K CB -0.170 32.341 32.500 0.018 0.000 0.718 192 K HN -0.094 nan 8.250 nan 0.000 0.438 193 R N 0.377 120.874 120.500 -0.005 0.000 2.152 193 R HA -0.073 4.256 4.340 -0.019 0.000 0.232 193 R C 2.356 178.631 176.300 -0.042 0.000 1.117 193 R CA 1.464 57.555 56.100 -0.015 0.000 0.981 193 R CB -0.213 30.086 30.300 -0.003 0.000 0.870 193 R HN 0.359 nan 8.270 nan 0.000 0.451 194 M N 0.476 120.045 119.600 -0.052 0.000 2.059 194 M HA -0.190 4.278 4.480 -0.019 0.000 0.259 194 M C 1.699 177.895 176.300 -0.173 0.000 1.072 194 M CA 1.769 57.012 55.300 -0.095 0.000 1.117 194 M CB 0.003 32.554 32.600 -0.082 0.000 1.320 194 M HN 0.072 nan 8.290 nan 0.000 0.408 195 I N 0.896 121.350 120.570 -0.193 0.000 2.151 195 I HA -0.306 3.853 4.170 -0.019 0.000 0.243 195 I C 2.155 178.133 176.117 -0.233 0.000 1.080 195 I CA 1.763 62.869 61.300 -0.323 0.000 1.339 195 I CB -1.625 36.269 38.000 -0.177 0.000 1.039 195 I HN 0.432 nan 8.210 nan 0.000 0.409 196 E N 0.473 120.614 120.200 -0.097 0.000 2.147 196 E HA -0.218 4.121 4.350 -0.019 0.000 0.199 196 E C 2.077 178.646 176.600 -0.052 0.000 1.005 196 E CA 1.687 58.062 56.400 -0.041 0.000 0.810 196 E CB -0.104 29.585 29.700 -0.018 0.000 0.736 196 E HN 0.533 nan 8.360 nan 0.000 0.460 197 A N -0.479 122.288 122.820 -0.087 0.000 2.218 197 A HA 0.062 4.370 4.320 -0.019 0.000 0.209 197 A C 0.703 178.232 177.584 -0.092 0.000 1.168 197 A CA -0.110 51.884 52.037 -0.072 0.000 0.804 197 A CB 0.112 19.070 19.000 -0.070 0.000 0.834 197 A HN 0.220 nan 8.150 nan 0.000 0.482 198 C N 1.578 120.773 119.300 -0.176 0.000 2.463 198 C HA 0.610 5.059 4.460 -0.019 0.000 0.380 198 C C 0.095 175.089 174.990 0.007 0.000 1.264 198 C CA -0.297 58.596 59.018 -0.209 0.000 2.161 198 C CB 0.283 27.661 27.740 -0.602 0.000 2.515 198 C HN 0.772 nan 8.230 nan 0.000 0.565 199 D N 0.066 120.537 120.400 0.117 0.000 2.921 199 D HA 0.185 4.814 4.640 -0.019 0.000 0.329 199 D C 0.164 176.616 176.300 0.254 0.000 1.293 199 D CA -0.682 53.459 54.000 0.235 0.000 0.964 199 D CB 0.120 41.014 40.800 0.156 0.000 1.435 199 D HN 0.569 nan 8.370 nan 0.000 0.548 200 E N -0.834 119.510 120.200 0.239 0.000 2.511 200 E HA 0.029 4.367 4.350 -0.019 0.000 0.196 200 E C 0.353 177.215 176.600 0.437 0.000 1.066 200 E CA 0.358 56.925 56.400 0.278 0.000 0.871 200 E CB -0.408 29.404 29.700 0.187 0.000 0.863 200 E HN 0.217 nan 8.360 nan 0.000 0.520 201 N N 0.700 119.600 118.700 0.333 0.000 2.236 201 N HA 0.011 4.740 4.740 -0.019 0.000 0.196 201 N C -0.350 175.064 175.510 -0.161 0.000 1.114 201 N CA 0.258 53.511 53.050 0.338 0.000 0.859 201 N CB 0.768 39.378 38.487 0.206 0.000 0.982 201 N HN 0.025 nan 8.380 nan 0.000 0.493 202 T N 2.420 116.945 114.554 -0.048 0.000 2.751 202 T HA 0.106 4.445 4.350 -0.019 0.000 0.290 202 T C 1.929 176.446 174.700 -0.306 0.000 0.919 202 T CA -0.206 61.792 62.100 -0.171 0.000 1.136 202 T CB 0.395 69.233 68.868 -0.049 0.000 0.875 202 T HN 0.249 nan 8.240 nan 0.000 0.532 203 I N 1.052 121.306 120.570 -0.527 0.000 2.676 203 I HA 0.349 4.508 4.170 -0.019 0.000 0.259 203 I C 0.964 177.053 176.117 -0.047 0.000 1.194 203 I CA 0.303 61.367 61.300 -0.394 0.000 1.473 203 I CB -0.100 37.708 38.000 -0.319 0.000 1.096 203 I HN 0.679 nan 8.210 nan 0.000 0.443 204 G N -0.001 108.757 108.800 -0.070 0.000 2.324 204 G HA2 0.411 4.360 3.960 -0.019 0.000 0.293 204 G HA3 0.411 4.360 3.960 -0.019 0.000 0.293 204 G C -1.762 173.081 174.900 -0.095 0.000 1.297 204 G CA -0.279 44.801 45.100 -0.033 0.000 0.853 204 G HN -0.031 nan 8.290 nan 0.000 0.535 205 V N -0.456 119.393 119.914 -0.108 0.000 2.735 205 V HA 0.679 4.788 4.120 -0.019 0.000 0.310 205 V C -0.428 175.548 176.094 -0.197 0.000 1.061 205 V CA -0.671 61.538 62.300 -0.152 0.000 0.913 205 V CB 1.978 33.726 31.823 -0.124 0.000 1.005 205 V HN 0.844 nan 8.190 nan 0.000 0.428 206 V N 6.274 126.013 119.914 -0.293 0.000 2.305 206 V HA 0.388 4.496 4.120 -0.019 0.000 0.275 206 V C -2.480 173.444 176.094 -0.283 0.000 1.020 206 V CA -1.663 60.404 62.300 -0.388 0.000 0.811 206 V CB 1.498 32.796 31.823 -0.875 0.000 1.031 206 V HN 0.723 nan 8.190 nan 0.000 0.439 207 P HA 0.352 nan 4.420 nan 0.000 0.282 207 P C -0.252 176.988 177.300 -0.101 0.000 1.249 207 P CA -0.206 62.826 63.100 -0.113 0.000 0.806 207 P CB 0.799 32.454 31.700 -0.075 0.000 0.984 208 T N 2.928 117.449 114.554 -0.055 0.000 2.781 208 T HA 0.275 4.614 4.350 -0.019 0.000 0.305 208 T C -0.471 174.220 174.700 -0.016 0.000 1.001 208 T CA 0.008 62.095 62.100 -0.022 0.000 0.950 208 T CB -0.535 68.338 68.868 0.008 0.000 0.955 208 T HN 0.161 nan 8.240 nan 0.000 0.471 209 F N 3.731 123.542 119.950 -0.233 0.000 2.573 209 F HA 0.511 5.027 4.527 -0.019 0.000 0.349 209 F C 0.966 176.685 175.800 -0.135 0.000 1.213 209 F CA -0.635 57.157 58.000 -0.347 0.000 1.300 209 F CB -0.435 38.178 39.000 -0.643 0.000 1.661 209 F HN 0.794 nan 8.300 nan 0.000 0.616 210 G N 3.095 111.788 108.800 -0.177 0.000 2.499 210 G HA2 -0.042 3.907 3.960 -0.019 0.000 0.474 210 G HA3 -0.042 3.907 3.960 -0.019 0.000 0.474 210 G C -1.134 173.708 174.900 -0.097 0.000 1.044 210 G CA -0.780 44.219 45.100 -0.168 0.000 1.316 210 G HN 0.373 nan 8.290 nan 0.000 0.617 211 V N 2.391 122.236 119.914 -0.114 0.000 2.485 211 V HA 0.155 4.263 4.120 -0.019 0.000 0.287 211 V C 2.176 178.270 176.094 0.001 0.000 1.022 211 V CA 1.149 63.441 62.300 -0.014 0.000 1.067 211 V CB 0.830 32.706 31.823 0.087 0.000 0.967 211 V HN 0.808 nan 8.190 nan 0.000 0.479 212 T N 4.500 118.962 114.554 -0.153 0.000 2.649 212 T HA -0.251 4.087 4.350 -0.019 0.000 0.268 212 T C 1.389 176.022 174.700 -0.112 0.000 1.036 212 T CA 2.463 64.421 62.100 -0.236 0.000 1.157 212 T CB -0.372 68.092 68.868 -0.674 0.000 0.861 212 T HN 0.748 nan 8.240 nan 0.000 0.445 213 Y N 1.235 121.658 120.300 0.204 0.000 2.439 213 Y HA 0.017 4.556 4.550 -0.018 0.000 0.292 213 Y C 2.828 178.921 175.900 0.322 0.000 1.130 213 Y CA 1.062 59.326 58.100 0.273 0.000 1.254 213 Y CB -0.527 38.089 38.460 0.260 0.000 1.000 213 Y HN 0.439 nan 8.280 nan 0.000 0.554 214 T N -6.607 108.154 114.554 0.347 0.000 3.105 214 T HA 0.499 4.838 4.350 -0.019 0.000 0.257 214 T C 1.715 176.502 174.700 0.145 0.000 0.949 214 T CA 0.575 62.833 62.100 0.264 0.000 0.959 214 T CB 0.424 69.511 68.868 0.365 0.000 1.205 214 T HN 0.297 nan 8.240 nan 0.000 0.496 215 G N 1.612 110.461 108.800 0.083 0.000 2.231 215 G HA2 -0.157 3.792 3.960 -0.019 0.000 0.206 215 G HA3 -0.157 3.792 3.960 -0.019 0.000 0.206 215 G C -0.178 174.583 174.900 -0.232 0.000 0.996 215 G CA -0.224 44.854 45.100 -0.037 0.000 0.645 215 G HN 0.618 nan 8.290 nan 0.000 0.498 216 N N 0.452 118.996 118.700 -0.259 0.000 2.530 216 N HA 0.473 5.202 4.740 -0.019 0.000 0.277 216 N C -0.336 174.788 175.510 -0.642 0.000 1.168 216 N CA -0.190 52.557 53.050 -0.504 0.000 0.979 216 N CB 0.332 38.473 38.487 -0.576 0.000 1.141 216 N HN 0.113 nan 8.380 nan 0.000 0.459 217 Y N 0.769 120.627 120.300 -0.737 0.000 2.425 217 Y HA 0.046 4.584 4.550 -0.019 0.000 0.331 217 Y C 1.093 176.452 175.900 -0.902 0.000 1.157 217 Y CA -0.058 57.455 58.100 -0.978 0.000 1.372 217 Y CB 0.147 37.742 38.460 -1.442 0.000 1.253 217 Y HN 0.320 nan 8.280 nan 0.000 0.536 218 E N 3.170 123.126 120.200 -0.406 0.000 2.259 218 E HA 0.195 4.534 4.350 -0.019 0.000 0.281 218 E C -1.256 175.235 176.600 -0.183 0.000 1.037 218 E CA -0.352 55.903 56.400 -0.243 0.000 0.854 218 E CB 0.516 30.163 29.700 -0.088 0.000 1.051 218 E HN 0.316 nan 8.360 nan 0.000 0.409 219 F N 4.404 124.409 119.950 0.091 0.000 2.411 219 F HA 0.210 4.726 4.527 -0.019 0.000 0.355 219 F C -1.476 174.353 175.800 0.048 0.000 1.117 219 F CA -2.209 55.854 58.000 0.105 0.000 1.139 219 F CB 1.079 40.134 39.000 0.091 0.000 1.120 219 F HN 0.412 nan 8.300 nan 0.000 0.493 220 P HA -0.134 nan 4.420 nan 0.000 0.224 220 P C 1.550 178.907 177.300 0.095 0.000 1.157 220 P CA 0.764 63.903 63.100 0.066 0.000 0.799 220 P CB 0.201 31.875 31.700 -0.043 0.000 0.809 221 Q N 0.525 120.382 119.800 0.095 0.000 2.030 221 Q HA -0.132 4.197 4.340 -0.019 0.000 0.204 221 Q C -0.712 175.343 176.000 0.092 0.000 0.986 221 Q CA 2.682 58.516 55.803 0.051 0.000 0.843 221 Q CB -1.626 27.110 28.738 -0.002 0.000 0.904 221 Q HN 0.185 nan 8.270 nan 0.000 0.420 222 P HA -0.123 nan 4.420 nan 0.000 0.220 222 P C 0.804 178.155 177.300 0.085 0.000 1.148 222 P CA 1.087 64.235 63.100 0.080 0.000 0.803 222 P CB -0.043 31.702 31.700 0.076 0.000 0.782 223 L N -1.675 119.603 121.223 0.092 0.000 2.093 223 L HA -0.179 4.149 4.340 -0.019 0.000 0.208 223 L C 2.751 179.650 176.870 0.049 0.000 1.085 223 L CA 1.283 56.156 54.840 0.055 0.000 0.755 223 L CB -1.121 40.961 42.059 0.038 0.000 0.904 223 L HN 0.150 nan 8.230 nan 0.000 0.435 224 H N 0.752 119.820 119.070 -0.004 0.000 2.326 224 H HA -0.172 4.372 4.556 -0.019 0.000 0.301 224 H C 1.679 177.013 175.328 0.010 0.000 1.081 224 H CA 1.916 57.959 56.048 -0.007 0.000 1.334 224 H CB 0.161 29.909 29.762 -0.025 0.000 1.385 224 H HN 0.320 nan 8.280 nan 0.000 0.504 225 D N 0.617 121.123 120.400 0.177 0.000 2.116 225 D HA -0.159 4.470 4.640 -0.019 0.000 0.193 225 D C 2.215 178.552 176.300 0.062 0.000 0.998 225 D CA 1.408 55.475 54.000 0.112 0.000 0.836 225 D CB -0.560 40.289 40.800 0.083 0.000 0.951 225 D HN 0.464 nan 8.370 nan 0.000 0.449 226 A N 0.679 123.527 122.820 0.046 0.000 1.933 226 A HA -0.114 4.194 4.320 -0.019 0.000 0.218 226 A C 2.452 180.068 177.584 0.054 0.000 1.175 226 A CA 0.893 52.956 52.037 0.042 0.000 0.628 226 A CB -0.749 18.261 19.000 0.017 0.000 0.814 226 A HN 0.214 nan 8.150 nan 0.000 0.444 227 L N -0.669 120.551 121.223 -0.006 0.000 2.141 227 L HA -0.164 4.165 4.340 -0.019 0.000 0.209 227 L C 1.997 178.893 176.870 0.045 0.000 1.094 227 L CA 1.142 55.986 54.840 0.007 0.000 0.763 227 L CB -0.595 41.401 42.059 -0.105 0.000 0.908 227 L HN 0.285 nan 8.230 nan 0.000 0.437 228 D N 0.266 120.659 120.400 -0.012 0.000 2.084 228 D HA -0.197 4.432 4.640 -0.019 0.000 0.194 228 D C 2.121 178.457 176.300 0.061 0.000 0.990 228 D CA 1.144 55.156 54.000 0.019 0.000 0.826 228 D CB -0.036 40.786 40.800 0.038 0.000 0.971 228 D HN 0.129 nan 8.370 nan 0.000 0.453 229 K N -0.504 119.943 120.400 0.078 0.000 2.103 229 K HA -0.170 4.139 4.320 -0.019 0.000 0.207 229 K C 2.111 178.782 176.600 0.119 0.000 1.048 229 K CA 0.702 57.039 56.287 0.083 0.000 0.930 229 K CB -0.246 32.305 32.500 0.085 0.000 0.716 229 K HN 0.028 nan 8.250 nan 0.000 0.444 230 F N 2.010 121.955 119.950 -0.008 0.000 2.102 230 F HA -0.213 4.303 4.527 -0.019 0.000 0.298 230 F C 2.564 178.363 175.800 -0.001 0.000 1.105 230 F CA 1.782 59.780 58.000 -0.004 0.000 1.239 230 F CB -0.362 38.633 39.000 -0.008 0.000 0.991 230 F HN 0.145 nan 8.300 nan 0.000 0.474 231 Q N -0.080 119.748 119.800 0.046 0.000 2.050 231 Q HA -0.187 4.141 4.340 -0.019 0.000 0.202 231 Q C 2.325 178.278 176.000 -0.078 0.000 0.980 231 Q CA 1.565 57.341 55.803 -0.045 0.000 0.840 231 Q CB -0.388 28.361 28.738 0.019 0.000 0.898 231 Q HN 0.459 nan 8.270 nan 0.000 0.424 232 A N 0.883 123.681 122.820 -0.037 0.000 1.940 232 A HA -0.225 4.084 4.320 -0.019 0.000 0.219 232 A C 1.557 179.099 177.584 -0.070 0.000 1.176 232 A CA 1.970 53.985 52.037 -0.037 0.000 0.631 232 A CB -0.491 18.504 19.000 -0.009 0.000 0.814 232 A HN 0.447 nan 8.150 nan 0.000 0.446 233 D N -1.419 118.917 120.400 -0.106 0.000 2.194 233 D HA -0.035 4.594 4.640 -0.019 0.000 0.204 233 D C 1.988 178.172 176.300 -0.194 0.000 0.964 233 D CA 1.963 55.886 54.000 -0.127 0.000 0.846 233 D CB -0.063 40.672 40.800 -0.109 0.000 0.962 233 D HN 0.638 nan 8.370 nan 0.000 0.490 234 T N -5.168 109.200 114.554 -0.310 0.000 2.969 234 T HA 0.384 4.723 4.350 -0.019 0.000 0.258 234 T C 1.697 176.264 174.700 -0.221 0.000 0.962 234 T CA 0.660 62.559 62.100 -0.336 0.000 0.903 234 T CB 1.088 69.557 68.868 -0.664 0.000 1.177 234 T HN 0.129 nan 8.240 nan 0.000 0.511 235 G N 2.025 110.717 108.800 -0.179 0.000 2.234 235 G HA2 -0.223 3.726 3.960 -0.019 0.000 0.260 235 G HA3 -0.223 3.726 3.960 -0.019 0.000 0.260 235 G C 0.064 174.918 174.900 -0.077 0.000 0.987 235 G CA 0.151 45.191 45.100 -0.100 0.000 0.625 235 G HN 0.691 nan 8.290 nan 0.000 0.532 236 I N 1.705 122.193 120.570 -0.136 0.000 2.452 236 I HA 0.312 4.471 4.170 -0.019 0.000 0.287 236 I C -0.224 175.954 176.117 0.102 0.000 1.079 236 I CA -0.265 61.037 61.300 0.004 0.000 1.387 236 I CB 1.054 39.101 38.000 0.078 0.000 1.404 236 I HN 0.039 nan 8.210 nan 0.000 0.522 237 D N 8.553 129.028 120.400 0.125 0.000 2.460 237 D HA 0.458 5.087 4.640 -0.019 0.000 0.232 237 D C -0.648 175.738 176.300 0.143 0.000 1.079 237 D CA -0.261 53.808 54.000 0.115 0.000 0.864 237 D CB 0.632 41.478 40.800 0.077 0.000 1.048 237 D HN 0.289 nan 8.370 nan 0.000 0.523 238 I N 2.828 123.479 120.570 0.136 0.000 2.441 238 I HA 0.316 4.475 4.170 -0.019 0.000 0.295 238 I C 0.326 176.472 176.117 0.048 0.000 0.994 238 I CA -0.870 60.495 61.300 0.109 0.000 1.144 238 I CB 1.748 39.801 38.000 0.088 0.000 1.314 238 I HN 0.188 nan 8.210 nan 0.000 0.445 239 D N 5.213 125.652 120.400 0.065 0.000 2.494 239 D HA 0.615 5.243 4.640 -0.019 0.000 0.259 239 D C -0.550 175.761 176.300 0.018 0.000 1.109 239 D CA -0.420 53.609 54.000 0.049 0.000 1.040 239 D CB 1.637 42.500 40.800 0.105 0.000 1.175 239 D HN 0.283 nan 8.370 nan 0.000 0.584 240 M N -0.265 119.346 119.600 0.018 0.000 2.535 240 M HA 0.257 4.725 4.480 -0.019 0.000 0.314 240 M C -1.028 175.278 176.300 0.010 0.000 1.153 240 M CA -0.627 54.659 55.300 -0.023 0.000 0.924 240 M CB 2.607 35.173 32.600 -0.057 0.000 1.710 240 M HN 0.332 nan 8.290 nan 0.000 0.451 241 H N 2.382 121.374 119.070 -0.129 0.000 2.489 241 H HA 0.522 5.067 4.556 -0.019 0.000 0.343 241 H C -1.454 173.759 175.328 -0.191 0.000 1.086 241 H CA -0.703 55.263 56.048 -0.137 0.000 1.198 241 H CB 0.995 30.701 29.762 -0.092 0.000 1.490 241 H HN 0.456 nan 8.280 nan 0.000 0.504 242 I N 4.146 124.311 120.570 -0.676 0.000 2.325 242 I HA 0.077 4.236 4.170 -0.019 0.000 0.291 242 I C 0.253 176.096 176.117 -0.457 0.000 1.019 242 I CA -0.422 60.590 61.300 -0.480 0.000 1.302 242 I CB 0.777 38.525 38.000 -0.419 0.000 1.401 242 I HN 0.732 nan 8.210 nan 0.000 0.485 243 D N 6.380 126.717 120.400 -0.105 0.000 2.422 243 D HA 0.338 4.967 4.640 -0.019 0.000 0.227 243 D C 0.436 176.732 176.300 -0.008 0.000 1.190 243 D CA -0.139 53.922 54.000 0.102 0.000 0.905 243 D CB 0.951 41.944 40.800 0.322 0.000 1.034 243 D HN 0.630 nan 8.370 nan 0.000 0.507 244 A N 3.479 126.246 122.820 -0.089 0.000 2.610 244 A HA 0.502 4.811 4.320 -0.019 0.000 0.286 244 A C 1.868 179.454 177.584 0.003 0.000 1.306 244 A CA 0.437 52.391 52.037 -0.138 0.000 0.942 244 A CB -0.096 18.645 19.000 -0.431 0.000 1.112 244 A HN 0.575 nan 8.150 nan 0.000 0.527 245 A N 1.017 123.875 122.820 0.063 0.000 1.900 245 A HA -0.339 3.970 4.320 -0.019 0.000 0.225 245 A C 2.548 180.255 177.584 0.204 0.000 1.414 245 A CA 3.171 55.272 52.037 0.106 0.000 0.702 245 A CB -1.123 17.881 19.000 0.007 0.000 0.845 245 A HN 1.265 nan 8.150 nan 0.000 0.478 246 S N -1.833 113.976 115.700 0.181 0.000 2.412 246 S HA 0.242 4.700 4.470 -0.019 0.000 0.223 246 S C 2.058 176.815 174.600 0.262 0.000 1.048 246 S CA 1.047 59.473 58.200 0.377 0.000 0.954 246 S CB -1.000 62.459 63.200 0.432 0.000 0.840 246 S HN 0.958 nan 8.310 nan 0.000 0.503 247 G N 1.069 109.889 108.800 0.034 0.000 2.534 247 G HA2 0.204 4.153 3.960 -0.019 0.000 0.217 247 G HA3 0.204 4.153 3.960 -0.019 0.000 0.217 247 G C 1.300 176.127 174.900 -0.121 0.000 1.128 247 G CA 0.462 45.493 45.100 -0.115 0.000 0.784 247 G HN 0.641 nan 8.290 nan 0.000 0.542 248 G N 0.104 108.833 108.800 -0.119 0.000 2.471 248 G HA2 -0.012 3.937 3.960 -0.019 0.000 0.219 248 G HA3 -0.012 3.937 3.960 -0.019 0.000 0.219 248 G C 0.893 175.782 174.900 -0.019 0.000 1.125 248 G CA 0.173 45.170 45.100 -0.171 0.000 0.775 248 G HN 0.364 nan 8.290 nan 0.000 0.548 249 F N -0.334 119.893 119.950 0.461 0.000 2.668 249 F HA 0.496 5.013 4.527 -0.017 0.000 0.301 249 F C 1.443 177.609 175.800 0.610 0.000 1.106 249 F CA -0.353 57.990 58.000 0.572 0.000 1.289 249 F CB 0.422 39.808 39.000 0.644 0.000 1.006 249 F HN -0.015 nan 8.300 nan 0.000 0.535 250 L N -1.041 120.459 121.223 0.462 0.000 2.783 250 L HA 0.301 4.630 4.340 -0.019 0.000 0.174 250 L C 2.530 179.609 176.870 0.349 0.000 1.235 250 L CA 0.812 55.898 54.840 0.411 0.000 0.862 250 L CB -1.061 41.113 42.059 0.191 0.000 1.249 250 L HN -0.017 nan 8.230 nan 0.000 0.518 251 A N 0.899 123.849 122.820 0.217 0.000 1.940 251 A HA -0.180 4.128 4.320 -0.019 0.000 0.221 251 A C -0.406 177.301 177.584 0.205 0.000 1.190 251 A CA 2.340 54.502 52.037 0.208 0.000 0.647 251 A CB -2.031 17.044 19.000 0.125 0.000 0.821 251 A HN 0.290 nan 8.150 nan 0.000 0.457 252 P HA -0.065 nan 4.420 nan 0.000 0.222 252 P C 0.671 177.854 177.300 -0.196 0.000 1.147 252 P CA 0.899 63.940 63.100 -0.098 0.000 0.790 252 P CB -0.062 31.389 31.700 -0.414 0.000 0.780 253 F N -1.422 118.661 119.950 0.221 0.000 2.343 253 F HA 0.010 4.526 4.527 -0.018 0.000 0.286 253 F C 2.109 178.006 175.800 0.161 0.000 1.057 253 F CA 0.691 58.807 58.000 0.193 0.000 1.365 253 F CB -1.330 37.824 39.000 0.256 0.000 1.114 253 F HN -0.251 nan 8.300 nan 0.000 0.545 254 V N -2.914 117.200 119.914 0.333 0.000 3.565 254 V HA 0.596 4.704 4.120 -0.019 0.000 0.260 254 V C 0.775 176.925 176.094 0.093 0.000 1.231 254 V CA 0.625 63.029 62.300 0.174 0.000 1.100 254 V CB -0.277 31.607 31.823 0.102 0.000 0.807 254 V HN 0.143 nan 8.190 nan 0.000 0.454 255 A N 0.787 123.688 122.820 0.135 0.000 3.415 255 A HA 0.665 4.974 4.320 -0.019 0.000 0.244 255 A C -1.471 176.208 177.584 0.159 0.000 0.988 255 A CA -0.536 51.577 52.037 0.125 0.000 0.991 255 A CB 0.223 19.309 19.000 0.144 0.000 1.240 255 A HN 0.346 nan 8.150 nan 0.000 0.541 256 P HA -0.155 nan 4.420 nan 0.000 0.219 256 P C 0.520 177.875 177.300 0.092 0.000 1.146 256 P CA 1.279 64.457 63.100 0.130 0.000 0.808 256 P CB 0.228 31.991 31.700 0.104 0.000 0.779 257 D N -0.252 120.190 120.400 0.071 0.000 2.310 257 D HA -0.031 4.597 4.640 -0.019 0.000 0.212 257 D C 0.950 177.277 176.300 0.045 0.000 0.965 257 D CA 0.443 54.462 54.000 0.031 0.000 0.879 257 D CB -0.460 40.351 40.800 0.019 0.000 0.921 257 D HN 0.281 nan 8.370 nan 0.000 0.510 258 I N 1.753 122.403 120.570 0.133 0.000 2.581 258 I HA -0.070 4.088 4.170 -0.019 0.000 0.285 258 I C 0.105 176.315 176.117 0.155 0.000 1.129 258 I CA -0.123 61.300 61.300 0.205 0.000 1.397 258 I CB 0.714 38.938 38.000 0.373 0.000 1.399 258 I HN -0.325 nan 8.210 nan 0.000 0.537 259 V N 8.027 127.957 119.914 0.025 0.000 2.322 259 V HA 0.061 4.170 4.120 -0.019 0.000 0.258 259 V C 0.634 176.641 176.094 -0.146 0.000 1.074 259 V CA -0.204 62.010 62.300 -0.144 0.000 0.909 259 V CB -0.238 31.476 31.823 -0.181 0.000 1.090 259 V HN 0.936 nan 8.190 nan 0.000 0.486 260 W N 3.337 124.380 121.300 -0.429 0.000 2.725 260 W HA 0.300 4.949 4.660 -0.019 0.000 0.336 260 W C -0.107 176.006 176.519 -0.676 0.000 1.012 260 W CA 0.195 57.147 57.345 -0.655 0.000 1.566 260 W CB 0.034 28.717 29.460 -1.296 0.000 1.068 260 W HN 0.629 nan 8.180 nan 0.000 0.546 261 D N 0.302 119.954 120.400 -1.247 0.000 2.636 261 D HA 0.224 4.853 4.640 -0.019 0.000 0.236 261 D C 0.599 176.414 176.300 -0.807 0.000 1.176 261 D CA -0.761 52.373 54.000 -1.443 0.000 1.081 261 D CB -0.474 39.180 40.800 -1.910 0.000 1.213 261 D HN -0.234 nan 8.370 nan 0.000 0.633 262 F N -0.389 119.303 119.950 -0.430 0.000 2.664 262 F HA 0.158 4.674 4.527 -0.019 0.000 0.297 262 F C 2.272 177.946 175.800 -0.210 0.000 1.164 262 F CA 0.277 58.144 58.000 -0.221 0.000 1.472 262 F CB -0.469 38.472 39.000 -0.099 0.000 1.108 262 F HN 0.044 nan 8.300 nan 0.000 0.596 263 R N -0.087 120.287 120.500 -0.210 0.000 2.148 263 R HA -0.007 4.322 4.340 -0.019 0.000 0.227 263 R C 0.415 176.570 176.300 -0.242 0.000 1.103 263 R CA 0.521 56.473 56.100 -0.248 0.000 0.983 263 R CB -0.135 29.923 30.300 -0.404 0.000 0.874 263 R HN 0.230 nan 8.270 nan 0.000 0.451 264 L N 2.027 123.075 121.223 -0.292 0.000 2.260 264 L HA 0.175 4.503 4.340 -0.019 0.000 0.289 264 L C -1.541 175.268 176.870 -0.101 0.000 1.057 264 L CA -1.934 52.677 54.840 -0.381 0.000 0.811 264 L CB 1.358 43.160 42.059 -0.430 0.000 1.184 264 L HN -0.103 nan 8.230 nan 0.000 0.429 265 P HA -0.156 nan 4.420 nan 0.000 0.215 265 P C 1.200 178.639 177.300 0.232 0.000 1.153 265 P CA 1.360 64.549 63.100 0.149 0.000 0.853 265 P CB 0.129 31.919 31.700 0.150 0.000 0.788 266 R N -0.629 120.125 120.500 0.424 0.000 2.285 266 R HA 0.026 4.354 4.340 -0.019 0.000 0.213 266 R C 0.342 176.722 176.300 0.134 0.000 1.068 266 R CA 0.193 56.398 56.100 0.176 0.000 1.004 266 R CB -0.549 29.701 30.300 -0.082 0.000 0.873 266 R HN 0.080 nan 8.270 nan 0.000 0.467 267 V N 2.044 122.028 119.914 0.117 0.000 2.397 267 V HA -0.011 4.098 4.120 -0.019 0.000 0.262 267 V C 0.736 176.915 176.094 0.142 0.000 1.047 267 V CA 0.627 62.920 62.300 -0.012 0.000 1.003 267 V CB 1.136 32.802 31.823 -0.262 0.000 1.037 267 V HN 0.060 nan 8.190 nan 0.000 0.480 268 K N 2.598 123.103 120.400 0.174 0.000 2.354 268 K HA 0.206 4.515 4.320 -0.019 0.000 0.194 268 K C 0.497 177.366 176.600 0.449 0.000 1.045 268 K CA 0.397 56.884 56.287 0.332 0.000 1.026 268 K CB 0.584 33.255 32.500 0.284 0.000 0.866 268 K HN 0.843 nan 8.250 nan 0.000 0.530 269 S N -1.198 114.641 115.700 0.232 0.000 2.567 269 S HA 0.600 5.059 4.470 -0.019 0.000 0.270 269 S C -1.046 173.347 174.600 -0.345 0.000 1.152 269 S CA -1.085 57.181 58.200 0.110 0.000 0.835 269 S CB 1.190 64.281 63.200 -0.182 0.000 1.115 269 S HN -0.047 nan 8.310 nan 0.000 0.459 270 I N 1.779 122.138 120.570 -0.352 0.000 2.686 270 I HA 0.605 4.763 4.170 -0.019 0.000 0.295 270 I C -0.462 175.497 176.117 -0.263 0.000 1.114 270 I CA -0.593 60.312 61.300 -0.659 0.000 1.038 270 I CB 2.663 40.101 38.000 -0.937 0.000 1.238 270 I HN 0.938 nan 8.210 nan 0.000 0.420 271 S N 3.813 119.362 115.700 -0.251 0.000 2.600 271 S HA 0.992 5.451 4.470 -0.019 0.000 0.300 271 S C -0.673 173.994 174.600 0.110 0.000 1.087 271 S CA -0.688 57.589 58.200 0.129 0.000 0.965 271 S CB 2.600 65.961 63.200 0.268 0.000 1.089 271 S HN 0.914 nan 8.310 nan 0.000 0.496 272 A N 0.806 123.847 122.820 0.368 0.000 2.599 272 A HA 0.803 5.112 4.320 -0.019 0.000 0.290 272 A C -0.869 176.994 177.584 0.465 0.000 1.101 272 A CA -0.843 51.441 52.037 0.411 0.000 0.674 272 A CB 1.177 20.502 19.000 0.541 0.000 1.277 272 A HN 0.784 nan 8.150 nan 0.000 0.419 273 S N 0.346 116.301 115.700 0.426 0.000 2.461 273 S HA 0.456 4.915 4.470 -0.019 0.000 0.322 273 S C 1.354 176.115 174.600 0.269 0.000 1.063 273 S CA 0.073 58.369 58.200 0.160 0.000 1.120 273 S CB 1.171 64.404 63.200 0.055 0.000 0.968 273 S HN 1.296 nan 8.310 nan 0.000 0.467 274 G N 2.479 111.376 108.800 0.162 0.000 2.446 274 G HA2 -0.228 3.721 3.960 -0.019 0.000 0.217 274 G HA3 -0.228 3.721 3.960 -0.019 0.000 0.217 274 G C 1.040 175.938 174.900 -0.003 0.000 1.168 274 G CA 0.687 45.857 45.100 0.116 0.000 0.771 274 G HN 0.926 nan 8.290 nan 0.000 0.551 275 H N -0.143 118.966 119.070 0.065 0.000 2.556 275 H HA 0.324 4.869 4.556 -0.019 0.000 0.273 275 H C 1.297 176.642 175.328 0.029 0.000 1.030 275 H CA 0.384 56.446 56.048 0.024 0.000 1.156 275 H CB 0.147 29.901 29.762 -0.013 0.000 1.326 275 H HN 0.293 nan 8.280 nan 0.000 0.609 276 K N 0.357 120.879 120.400 0.204 0.000 4.183 276 K HA 0.176 4.485 4.320 -0.019 0.000 0.171 276 K C 0.897 177.504 176.600 0.011 0.000 1.146 276 K CA -0.429 55.923 56.287 0.109 0.000 1.795 276 K CB 0.050 32.683 32.500 0.221 0.000 2.483 276 K HN 0.022 nan 8.250 nan 0.000 0.523 277 F N 1.431 121.576 119.950 0.325 0.000 2.661 277 F HA 0.034 4.550 4.527 -0.018 0.000 0.298 277 F C 1.984 177.995 175.800 0.352 0.000 1.137 277 F CA 0.608 58.811 58.000 0.340 0.000 1.454 277 F CB -0.273 38.961 39.000 0.390 0.000 1.103 277 F HN 0.490 nan 8.300 nan 0.000 0.577 278 G N -0.205 108.739 108.800 0.240 0.000 2.498 278 G HA2 -0.139 3.810 3.960 -0.019 0.000 0.219 278 G HA3 -0.139 3.810 3.960 -0.019 0.000 0.219 278 G C 1.232 176.160 174.900 0.047 0.000 1.119 278 G CA 0.911 45.791 45.100 -0.367 0.000 0.766 278 G HN 0.472 nan 8.290 nan 0.000 0.552 279 L N -2.733 118.547 121.223 0.096 0.000 4.892 279 L HA -0.173 4.156 4.340 -0.019 0.000 0.403 279 L C 1.350 178.259 176.870 0.066 0.000 0.913 279 L CA -0.010 54.876 54.840 0.078 0.000 1.653 279 L CB -2.097 39.983 42.059 0.036 0.000 1.780 279 L HN 0.433 nan 8.230 nan 0.000 0.597 280 A N 0.553 123.399 122.820 0.044 0.000 2.332 280 A HA 0.646 4.955 4.320 -0.019 0.000 0.258 280 A C -1.984 175.641 177.584 0.069 0.000 1.087 280 A CA -0.744 51.319 52.037 0.043 0.000 0.802 280 A CB 0.051 19.067 19.000 0.026 0.000 1.042 280 A HN 0.040 nan 8.150 nan 0.000 0.489 281 P HA 0.263 nan 4.420 nan 0.000 0.274 281 P C -0.406 176.918 177.300 0.040 0.000 1.237 281 P CA -0.390 62.713 63.100 0.005 0.000 0.793 281 P CB 0.266 31.928 31.700 -0.064 0.000 0.977 282 L N 1.164 122.373 121.223 -0.024 0.000 2.653 282 L HA 0.078 4.407 4.340 -0.019 0.000 0.288 282 L C 1.555 178.417 176.870 -0.012 0.000 1.243 282 L CA 1.543 56.315 54.840 -0.113 0.000 0.906 282 L CB -1.194 40.748 42.059 -0.196 0.000 1.154 282 L HN 0.900 nan 8.230 nan 0.000 0.498 283 G N 2.042 110.941 108.800 0.165 0.000 2.151 283 G HA2 -0.185 3.764 3.960 -0.019 0.000 0.156 283 G HA3 -0.185 3.764 3.960 -0.019 0.000 0.156 283 G C -0.434 174.456 174.900 -0.017 0.000 1.017 283 G CA -0.320 44.817 45.100 0.062 0.000 0.686 283 G HN 0.732 nan 8.290 nan 0.000 0.503 284 C N 0.690 120.016 119.300 0.043 0.000 2.446 284 C HA 0.919 5.368 4.460 -0.019 0.000 0.329 284 C C 0.665 175.316 174.990 -0.565 0.000 1.166 284 C CA 0.653 59.474 59.018 -0.328 0.000 1.341 284 C CB 0.595 28.213 27.740 -0.204 0.000 1.970 284 C HN 1.365 nan 8.230 nan 0.000 0.452 285 G N 3.437 111.820 108.800 -0.694 0.000 2.680 285 G HA2 0.793 4.742 3.960 -0.019 0.000 0.290 285 G HA3 0.793 4.742 3.960 -0.019 0.000 0.290 285 G C -2.118 172.275 174.900 -0.845 0.000 1.355 285 G CA -0.548 44.226 45.100 -0.545 0.000 0.903 285 G HN 0.737 nan 8.290 nan 0.000 0.474 286 W N -0.494 120.903 121.300 0.161 0.000 3.022 286 W HA 0.602 5.250 4.660 -0.020 0.000 0.335 286 W C -0.797 175.857 176.519 0.225 0.000 1.133 286 W CA -0.936 56.539 57.345 0.216 0.000 1.219 286 W CB 2.589 32.234 29.460 0.308 0.000 1.409 286 W HN 0.406 nan 8.180 nan 0.000 0.507 287 V N 5.599 125.751 119.914 0.396 0.000 2.686 287 V HA 0.625 4.734 4.120 -0.019 0.000 0.306 287 V C -1.272 174.925 176.094 0.172 0.000 1.065 287 V CA -0.884 61.531 62.300 0.192 0.000 0.894 287 V CB 1.334 33.078 31.823 -0.130 0.000 1.004 287 V HN 0.402 nan 8.190 nan 0.000 0.424 288 I N 6.000 126.703 120.570 0.222 0.000 2.530 288 I HA 0.515 4.674 4.170 -0.019 0.000 0.297 288 I C -0.357 175.886 176.117 0.211 0.000 1.011 288 I CA -0.662 60.837 61.300 0.332 0.000 1.107 288 I CB 1.870 40.205 38.000 0.560 0.000 1.285 288 I HN 0.607 nan 8.210 nan 0.000 0.436 289 W N 4.390 125.853 121.300 0.273 0.000 2.578 289 W HA 0.373 5.022 4.660 -0.019 0.000 0.346 289 W C 1.458 177.862 176.519 -0.191 0.000 1.075 289 W CA -0.648 56.817 57.345 0.201 0.000 1.233 289 W CB 1.813 31.375 29.460 0.171 0.000 1.358 289 W HN 0.651 nan 8.180 nan 0.000 0.574 290 R N 0.647 121.163 120.500 0.025 0.000 2.091 290 R HA -0.193 4.136 4.340 -0.019 0.000 0.238 290 R C -0.221 175.969 176.300 -0.184 0.000 1.136 290 R CA 2.421 58.294 56.100 -0.378 0.000 0.959 290 R CB -0.021 30.313 30.300 0.056 0.000 0.856 290 R HN 0.643 nan 8.270 nan 0.000 0.437 291 D N -3.267 117.140 120.400 0.012 0.000 2.865 291 D HA 0.042 4.671 4.640 -0.019 0.000 0.343 291 D C -0.044 176.277 176.300 0.036 0.000 1.372 291 D CA -0.714 53.289 54.000 0.007 0.000 0.862 291 D CB 0.032 40.828 40.800 -0.008 0.000 1.425 291 D HN -0.237 nan 8.370 nan 0.000 0.501 292 E N 0.124 120.325 120.200 0.002 0.000 2.077 292 E HA -0.147 4.191 4.350 -0.019 0.000 0.193 292 E C 1.486 178.065 176.600 -0.035 0.000 0.989 292 E CA 1.160 57.543 56.400 -0.029 0.000 0.800 292 E CB -0.120 29.562 29.700 -0.030 0.000 0.746 292 E HN 0.616 nan 8.360 nan 0.000 0.452 293 E N 0.290 120.489 120.200 -0.001 0.000 2.130 293 E HA -0.186 4.153 4.350 -0.019 0.000 0.196 293 E C 1.775 178.399 176.600 0.041 0.000 0.998 293 E CA 1.033 57.442 56.400 0.016 0.000 0.806 293 E CB -0.033 29.686 29.700 0.033 0.000 0.738 293 E HN 0.190 nan 8.360 nan 0.000 0.459 294 A N 0.270 123.139 122.820 0.082 0.000 2.168 294 A HA -0.028 4.281 4.320 -0.019 0.000 0.215 294 A C 0.947 178.570 177.584 0.066 0.000 1.152 294 A CA 0.340 52.485 52.037 0.179 0.000 0.716 294 A CB 0.107 19.311 19.000 0.340 0.000 0.794 294 A HN 0.178 nan 8.150 nan 0.000 0.465 295 L N 0.638 121.754 121.223 -0.178 0.000 2.353 295 L HA 0.494 4.823 4.340 -0.019 0.000 0.270 295 L C -2.892 173.772 176.870 -0.343 0.000 1.003 295 L CA -2.336 52.195 54.840 -0.514 0.000 0.862 295 L CB 1.427 42.937 42.059 -0.915 0.000 1.221 295 L HN -0.177 nan 8.230 nan 0.000 0.430 296 P HA 0.047 nan 4.420 nan 0.000 0.258 296 P C 0.164 177.278 177.300 -0.310 0.000 1.187 296 P CA 0.056 63.047 63.100 -0.182 0.000 0.767 296 P CB 0.579 32.245 31.700 -0.056 0.000 0.770 297 Q N 2.486 122.155 119.800 -0.220 0.000 2.308 297 Q HA -0.204 4.125 4.340 -0.019 0.000 0.209 297 Q C 1.243 177.079 176.000 -0.274 0.000 0.985 297 Q CA 1.631 57.294 55.803 -0.233 0.000 0.881 297 Q CB -0.252 28.396 28.738 -0.149 0.000 0.917 297 Q HN 0.532 nan 8.270 nan 0.000 0.443 298 E N -0.288 119.779 120.200 -0.222 0.000 2.267 298 E HA -0.125 4.214 4.350 -0.019 0.000 0.197 298 E C 1.637 177.966 176.600 -0.451 0.000 0.998 298 E CA 0.637 56.903 56.400 -0.223 0.000 0.830 298 E CB -0.120 29.605 29.700 0.040 0.000 0.751 298 E HN 0.320 nan 8.360 nan 0.000 0.491 299 L N -0.164 120.668 121.223 -0.652 0.000 2.446 299 L HA 0.077 4.406 4.340 -0.019 0.000 0.219 299 L C 0.165 176.661 176.870 -0.624 0.000 1.116 299 L CA -0.137 54.186 54.840 -0.861 0.000 0.844 299 L CB 0.420 41.566 42.059 -1.523 0.000 0.970 299 L HN -0.076 nan 8.230 nan 0.000 0.457 300 V N 0.362 119.967 119.914 -0.515 0.000 2.461 300 V HA 0.155 4.264 4.120 -0.019 0.000 0.275 300 V C -0.337 175.605 176.094 -0.253 0.000 1.047 300 V CA -0.283 61.869 62.300 -0.246 0.000 0.955 300 V CB 0.968 32.656 31.823 -0.225 0.000 0.988 300 V HN -0.070 nan 8.190 nan 0.000 0.471 301 F N 3.702 123.669 119.950 0.028 0.000 2.415 301 F HA 0.442 4.958 4.527 -0.019 0.000 0.348 301 F C 0.749 176.587 175.800 0.063 0.000 1.119 301 F CA -0.500 57.532 58.000 0.054 0.000 1.069 301 F CB 1.094 40.151 39.000 0.094 0.000 1.124 301 F HN 0.414 nan 8.300 nan 0.000 0.472 302 N N 3.535 122.322 118.700 0.146 0.000 2.426 302 N HA 0.356 5.085 4.740 -0.019 0.000 0.257 302 N C -0.995 174.614 175.510 0.166 0.000 1.002 302 N CA -0.190 52.936 53.050 0.128 0.000 0.942 302 N CB 1.884 40.406 38.487 0.059 0.000 1.112 302 N HN 0.314 nan 8.380 nan 0.000 0.499 303 V N -0.332 119.689 119.914 0.178 0.000 2.483 303 V HA 0.396 4.504 4.120 -0.019 0.000 0.295 303 V C 0.367 176.569 176.094 0.180 0.000 1.035 303 V CA -1.109 61.299 62.300 0.181 0.000 0.896 303 V CB 1.851 33.801 31.823 0.212 0.000 0.986 303 V HN 0.359 nan 8.190 nan 0.000 0.447 304 D N 2.837 123.327 120.400 0.151 0.000 2.424 304 D HA 0.378 5.007 4.640 -0.019 0.000 0.244 304 D C -0.540 175.889 176.300 0.215 0.000 1.134 304 D CA 0.700 54.782 54.000 0.138 0.000 0.881 304 D CB 1.062 41.907 40.800 0.075 0.000 1.191 304 D HN 0.821 nan 8.370 nan 0.000 0.445 305 Y N -0.833 119.475 120.300 0.014 0.000 2.689 305 Y HA 0.322 4.860 4.550 -0.019 0.000 0.333 305 Y C 0.407 176.305 175.900 -0.004 0.000 1.190 305 Y CA -0.995 57.106 58.100 0.003 0.000 1.063 305 Y CB 0.225 38.681 38.460 -0.008 0.000 1.294 305 Y HN 0.171 nan 8.280 nan 0.000 0.466 306 L N 1.439 122.526 121.223 -0.226 0.000 2.079 306 L HA -0.054 4.275 4.340 -0.019 0.000 0.210 306 L C 2.044 178.625 176.870 -0.481 0.000 1.081 306 L CA 1.941 56.621 54.840 -0.266 0.000 0.752 306 L CB -0.537 41.468 42.059 -0.089 0.000 0.896 306 L HN 1.059 nan 8.230 nan 0.000 0.433 307 G N -1.568 106.671 108.800 -0.935 0.000 3.262 307 G HA2 0.417 4.366 3.960 -0.019 0.000 0.228 307 G HA3 0.417 4.366 3.960 -0.019 0.000 0.228 307 G C 0.723 175.221 174.900 -0.669 0.000 1.197 307 G CA 0.520 45.226 45.100 -0.656 0.000 0.819 307 G HN 0.553 nan 8.290 nan 0.000 0.531 308 G N -0.387 107.969 108.800 -0.740 0.000 1.954 308 G HA2 0.161 4.110 3.960 -0.019 0.000 0.169 308 G HA3 0.161 4.110 3.960 -0.019 0.000 0.169 308 G C -0.594 174.191 174.900 -0.192 0.000 1.013 308 G CA 0.078 44.978 45.100 -0.333 0.000 1.258 308 G HN 1.226 nan 8.290 nan 0.000 0.442 309 Q N -0.334 119.502 119.800 0.060 0.000 2.468 309 Q HA 0.664 4.993 4.340 -0.019 0.000 0.263 309 Q C -1.926 174.233 176.000 0.266 0.000 0.979 309 Q CA -0.876 55.069 55.803 0.237 0.000 0.932 309 Q CB 1.382 30.190 28.738 0.116 0.000 1.462 309 Q HN 0.711 nan 8.270 nan 0.000 0.403 310 I N 1.664 122.378 120.570 0.241 0.000 2.493 310 I HA 0.596 4.755 4.170 -0.019 0.000 0.298 310 I C 0.328 176.483 176.117 0.063 0.000 0.998 310 I CA -1.100 60.252 61.300 0.087 0.000 1.137 310 I CB 2.146 40.091 38.000 -0.092 0.000 1.310 310 I HN 0.846 nan 8.210 nan 0.000 0.445 311 G N 3.128 111.957 108.800 0.050 0.000 2.319 311 G HA2 0.536 4.485 3.960 -0.019 0.000 0.308 311 G HA3 0.536 4.485 3.960 -0.019 0.000 0.308 311 G C -0.316 174.638 174.900 0.091 0.000 1.117 311 G CA -0.205 44.935 45.100 0.066 0.000 0.903 311 G HN 0.601 nan 8.290 nan 0.000 0.436 312 T N -0.528 114.125 114.554 0.165 0.000 2.863 312 T HA 0.636 4.975 4.350 -0.019 0.000 0.285 312 T C -1.197 173.735 174.700 0.387 0.000 1.009 312 T CA -0.873 61.368 62.100 0.236 0.000 0.989 312 T CB 1.966 70.957 68.868 0.206 0.000 1.004 312 T HN 0.278 nan 8.240 nan 0.000 0.455 313 F N 2.689 122.751 119.950 0.186 0.000 2.434 313 F HA 0.754 5.270 4.527 -0.018 0.000 0.367 313 F C -0.637 175.316 175.800 0.255 0.000 1.093 313 F CA -1.762 56.348 58.000 0.184 0.000 1.085 313 F CB 0.292 39.327 39.000 0.057 0.000 1.322 313 F HN 1.080 nan 8.300 nan 0.000 0.452 314 A N 5.939 128.901 122.820 0.237 0.000 2.520 314 A HA 0.592 4.901 4.320 -0.019 0.000 0.298 314 A C 0.037 177.674 177.584 0.090 0.000 1.051 314 A CA -0.538 51.569 52.037 0.116 0.000 0.690 314 A CB 0.943 20.138 19.000 0.325 0.000 1.281 314 A HN 0.652 nan 8.150 nan 0.000 0.402 315 I N 0.845 121.422 120.570 0.011 0.000 2.406 315 I HA -0.078 4.080 4.170 -0.019 0.000 0.249 315 I C 1.072 177.244 176.117 0.093 0.000 1.122 315 I CA 0.591 61.932 61.300 0.069 0.000 1.431 315 I CB 0.001 38.042 38.000 0.070 0.000 1.087 315 I HN 0.615 nan 8.210 nan 0.000 0.424 316 N N -0.524 118.224 118.700 0.080 0.000 2.364 316 N HA 0.157 4.885 4.740 -0.019 0.000 0.264 316 N C 0.082 175.760 175.510 0.281 0.000 1.263 316 N CA 0.008 53.123 53.050 0.108 0.000 0.959 316 N CB 1.257 39.744 38.487 -0.001 0.000 1.204 316 N HN -0.036 nan 8.380 nan 0.000 0.550 317 F N -0.273 119.726 119.950 0.080 0.000 1.963 317 F HA 0.287 4.803 4.527 -0.018 0.000 0.218 317 F C 0.500 176.412 175.800 0.186 0.000 1.249 317 F CA -0.130 57.955 58.000 0.141 0.000 1.294 317 F CB -0.291 38.752 39.000 0.072 0.000 1.877 317 F HN 0.166 nan 8.300 nan 0.000 0.210 318 S N 2.644 118.471 115.700 0.211 0.000 2.531 318 S HA 0.532 4.991 4.470 -0.019 0.000 0.279 318 S C -0.705 173.943 174.600 0.080 0.000 1.305 318 S CA -0.308 57.942 58.200 0.083 0.000 1.058 318 S CB -0.179 63.096 63.200 0.124 0.000 0.899 318 S HN 0.437 nan 8.310 nan 0.000 0.493 319 R N 2.288 122.826 120.500 0.064 0.000 2.709 319 R HA 0.462 4.791 4.340 -0.019 0.000 0.270 319 R C -3.528 172.766 176.300 -0.011 0.000 1.038 319 R CA -1.932 54.168 56.100 -0.000 0.000 0.872 319 R CB 0.455 30.710 30.300 -0.075 0.000 1.259 319 R HN 0.265 nan 8.270 nan 0.000 0.473 320 P HA 0.055 nan 4.420 nan 0.000 0.271 320 P C -0.195 177.066 177.300 -0.064 0.000 1.218 320 P CA -0.137 62.916 63.100 -0.078 0.000 0.780 320 P CB 1.294 32.944 31.700 -0.084 0.000 0.901 321 A N 2.468 125.257 122.820 -0.052 0.000 2.308 321 A HA 0.254 4.562 4.320 -0.019 0.000 0.217 321 A C 2.098 179.677 177.584 -0.008 0.000 1.216 321 A CA 0.797 52.847 52.037 0.021 0.000 0.864 321 A CB -1.039 17.992 19.000 0.052 0.000 0.902 321 A HN 0.601 nan 8.150 nan 0.000 0.499 322 G N -0.042 108.730 108.800 -0.048 0.000 2.422 322 G HA2 -0.214 3.735 3.960 -0.019 0.000 0.218 322 G HA3 -0.214 3.735 3.960 -0.019 0.000 0.218 322 G C 1.429 176.310 174.900 -0.032 0.000 1.146 322 G CA 1.121 46.196 45.100 -0.041 0.000 0.769 322 G HN 0.540 nan 8.290 nan 0.000 0.547 323 Q N -0.095 119.672 119.800 -0.056 0.000 2.119 323 Q HA 0.029 4.358 4.340 -0.019 0.000 0.201 323 Q C 2.786 178.785 176.000 -0.001 0.000 0.972 323 Q CA 0.938 56.712 55.803 -0.048 0.000 0.847 323 Q CB -0.400 28.285 28.738 -0.088 0.000 0.903 323 Q HN 0.339 nan 8.270 nan 0.000 0.433 324 V N 0.415 120.335 119.914 0.011 0.000 2.343 324 V HA -0.265 3.844 4.120 -0.019 0.000 0.247 324 V C 1.984 178.177 176.094 0.165 0.000 1.051 324 V CA 1.667 64.049 62.300 0.136 0.000 1.036 324 V CB -0.423 31.515 31.823 0.192 0.000 0.654 324 V HN 0.346 nan 8.190 nan 0.000 0.451 325 I N 0.277 120.919 120.570 0.120 0.000 2.226 325 I HA -0.228 3.930 4.170 -0.019 0.000 0.245 325 I C 2.550 178.773 176.117 0.178 0.000 1.100 325 I CA 1.579 62.972 61.300 0.155 0.000 1.374 325 I CB -0.483 37.572 38.000 0.093 0.000 1.057 325 I HN 0.267 nan 8.210 nan 0.000 0.413 326 A N -0.212 122.665 122.820 0.096 0.000 1.968 326 A HA -0.243 4.066 4.320 -0.019 0.000 0.217 326 A C 2.215 179.872 177.584 0.121 0.000 1.169 326 A CA 1.623 53.722 52.037 0.103 0.000 0.638 326 A CB -0.545 18.474 19.000 0.031 0.000 0.812 326 A HN 0.431 nan 8.150 nan 0.000 0.446 327 Q N -1.139 118.685 119.800 0.041 0.000 2.061 327 Q HA -0.239 4.090 4.340 -0.019 0.000 0.204 327 Q C 1.868 177.670 176.000 -0.331 0.000 0.984 327 Q CA 2.370 58.074 55.803 -0.165 0.000 0.846 327 Q CB -0.661 28.034 28.738 -0.072 0.000 0.902 327 Q HN 0.670 nan 8.270 nan 0.000 0.421 328 Y N -0.102 120.082 120.300 -0.193 0.000 2.165 328 Y HA -0.294 4.244 4.550 -0.020 0.000 0.286 328 Y C 2.064 178.002 175.900 0.063 0.000 1.155 328 Y CA 1.891 59.951 58.100 -0.066 0.000 1.164 328 Y CB -0.945 37.560 38.460 0.075 0.000 0.978 328 Y HN 0.398 nan 8.280 nan 0.000 0.513 329 Y N 1.269 121.516 120.300 -0.089 0.000 2.151 329 Y HA -0.268 4.274 4.550 -0.015 0.000 0.284 329 Y C 2.166 178.016 175.900 -0.084 0.000 1.166 329 Y CA 2.345 60.372 58.100 -0.121 0.000 1.163 329 Y CB -0.358 38.084 38.460 -0.030 0.000 0.974 329 Y HN 0.174 nan 8.280 nan 0.000 0.511 330 E N -0.291 119.827 120.200 -0.136 0.000 2.047 330 E HA -0.152 4.186 4.350 -0.019 0.000 0.191 330 E C 2.137 178.787 176.600 0.084 0.000 0.987 330 E CA 1.132 57.444 56.400 -0.147 0.000 0.799 330 E CB -0.715 28.984 29.700 -0.002 0.000 0.752 330 E HN 0.444 nan 8.360 nan 0.000 0.449 331 F N 1.348 121.326 119.950 0.047 0.000 2.065 331 F HA -0.168 4.349 4.527 -0.017 0.000 0.298 331 F C 2.522 178.271 175.800 -0.086 0.000 1.112 331 F CA 0.670 58.698 58.000 0.047 0.000 1.212 331 F CB -1.271 37.739 39.000 0.016 0.000 0.975 331 F HN -0.008 nan 8.300 nan 0.000 0.476 332 L N 0.160 121.345 121.223 -0.063 0.000 2.017 332 L HA -0.229 4.100 4.340 -0.019 0.000 0.208 332 L C 2.750 179.530 176.870 -0.148 0.000 1.073 332 L CA 1.936 56.670 54.840 -0.177 0.000 0.745 332 L CB -0.574 41.262 42.059 -0.371 0.000 0.894 332 L HN 0.205 nan 8.230 nan 0.000 0.432 333 R N 0.003 120.345 120.500 -0.263 0.000 2.115 333 R HA -0.115 4.214 4.340 -0.019 0.000 0.226 333 R C 1.944 178.152 176.300 -0.153 0.000 1.100 333 R CA 1.130 57.074 56.100 -0.260 0.000 0.980 333 R CB -0.294 29.706 30.300 -0.500 0.000 0.875 333 R HN 0.328 nan 8.270 nan 0.000 0.445 334 L N 0.370 121.530 121.223 -0.105 0.000 2.262 334 L HA 0.262 4.591 4.340 -0.019 0.000 0.197 334 L C 1.266 178.160 176.870 0.040 0.000 1.073 334 L CA 0.610 55.414 54.840 -0.059 0.000 0.800 334 L CB -0.658 41.308 42.059 -0.155 0.000 0.987 334 L HN 0.541 nan 8.230 nan 0.000 0.470 335 G N 0.258 109.133 108.800 0.125 0.000 2.806 335 G HA2 -0.328 3.621 3.960 -0.019 0.000 0.236 335 G HA3 -0.328 3.621 3.960 -0.019 0.000 0.236 335 G C 0.468 175.445 174.900 0.129 0.000 1.387 335 G CA 0.357 45.521 45.100 0.107 0.000 0.884 335 G HN 0.246 nan 8.290 nan 0.000 0.560 336 R N 0.151 120.737 120.500 0.142 0.000 2.091 336 R HA -0.100 4.229 4.340 -0.019 0.000 0.238 336 R C 2.621 179.007 176.300 0.142 0.000 1.136 336 R CA 1.934 58.178 56.100 0.240 0.000 0.959 336 R CB -0.345 30.106 30.300 0.251 0.000 0.856 336 R HN 0.786 nan 8.270 nan 0.000 0.437 337 E N 0.151 120.406 120.200 0.092 0.000 2.038 337 E HA -0.187 4.151 4.350 -0.019 0.000 0.195 337 E C 2.013 178.627 176.600 0.022 0.000 1.000 337 E CA 1.682 58.117 56.400 0.058 0.000 0.803 337 E CB -0.267 29.456 29.700 0.039 0.000 0.750 337 E HN 0.406 nan 8.360 nan 0.000 0.448 338 G N -0.805 107.990 108.800 -0.009 0.000 2.394 338 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.215 338 G HA3 -0.236 3.713 3.960 -0.019 0.000 0.215 338 G C 1.194 176.000 174.900 -0.156 0.000 1.165 338 G CA 0.717 45.771 45.100 -0.077 0.000 0.784 338 G HN 0.305 nan 8.290 nan 0.000 0.535 339 Y N 1.480 121.604 120.300 -0.294 0.000 2.165 339 Y HA -0.157 4.382 4.550 -0.018 0.000 0.286 339 Y C 3.335 179.063 175.900 -0.288 0.000 1.155 339 Y CA 1.885 59.681 58.100 -0.507 0.000 1.164 339 Y CB -0.435 37.133 38.460 -1.488 0.000 0.978 339 Y HN 0.148 nan 8.280 nan 0.000 0.513 340 T N -0.436 114.115 114.554 -0.004 0.000 2.708 340 T HA -0.202 4.137 4.350 -0.019 0.000 0.266 340 T C 1.859 176.614 174.700 0.090 0.000 1.037 340 T CA 1.723 63.907 62.100 0.139 0.000 1.146 340 T CB -0.204 68.765 68.868 0.169 0.000 0.865 340 T HN 0.189 nan 8.240 nan 0.000 0.435 341 K N 0.365 120.782 120.400 0.029 0.000 2.032 341 K HA -0.055 4.253 4.320 -0.019 0.000 0.209 341 K C 2.247 178.845 176.600 -0.003 0.000 1.048 341 K CA 0.961 57.253 56.287 0.009 0.000 0.927 341 K CB -0.417 32.070 32.500 -0.021 0.000 0.712 341 K HN 0.107 nan 8.250 nan 0.000 0.441 342 V N 1.303 121.186 119.914 -0.052 0.000 2.358 342 V HA -0.227 3.882 4.120 -0.019 0.000 0.246 342 V C 2.220 178.328 176.094 0.024 0.000 1.047 342 V CA 1.529 63.786 62.300 -0.071 0.000 1.035 342 V CB -0.378 31.334 31.823 -0.185 0.000 0.658 342 V HN 0.347 nan 8.190 nan 0.000 0.452 343 Q N -0.141 119.724 119.800 0.108 0.000 2.123 343 Q HA -0.137 4.191 4.340 -0.019 0.000 0.199 343 Q C 2.027 178.193 176.000 0.278 0.000 0.966 343 Q CA 1.333 57.262 55.803 0.211 0.000 0.845 343 Q CB -0.717 28.229 28.738 0.347 0.000 0.907 343 Q HN 0.650 nan 8.270 nan 0.000 0.439 344 N N 1.205 120.049 118.700 0.240 0.000 2.069 344 N HA -0.141 4.588 4.740 -0.019 0.000 0.191 344 N C 1.692 177.301 175.510 0.165 0.000 1.031 344 N CA 1.744 54.930 53.050 0.227 0.000 0.852 344 N CB -0.280 38.281 38.487 0.125 0.000 1.018 344 N HN 0.319 nan 8.380 nan 0.000 0.423 345 A N -0.242 122.627 122.820 0.081 0.000 1.948 345 A HA -0.173 4.136 4.320 -0.019 0.000 0.220 345 A C 2.313 179.920 177.584 0.038 0.000 1.177 345 A CA 2.017 54.072 52.037 0.029 0.000 0.636 345 A CB -0.793 18.194 19.000 -0.022 0.000 0.815 345 A HN 0.289 nan 8.150 nan 0.000 0.449 346 S N -1.794 113.934 115.700 0.046 0.000 2.387 346 S HA -0.064 4.395 4.470 -0.019 0.000 0.226 346 S C 1.801 176.392 174.600 -0.015 0.000 1.026 346 S CA 1.147 59.359 58.200 0.019 0.000 0.972 346 S CB -0.497 62.724 63.200 0.036 0.000 0.814 346 S HN 0.645 nan 8.310 nan 0.000 0.477 347 Y N 2.328 122.652 120.300 0.041 0.000 2.181 347 Y HA -0.152 4.387 4.550 -0.018 0.000 0.288 347 Y C 2.638 178.550 175.900 0.019 0.000 1.146 347 Y CA 1.148 59.257 58.100 0.015 0.000 1.164 347 Y CB -0.611 37.850 38.460 0.001 0.000 0.982 347 Y HN 0.298 nan 8.280 nan 0.000 0.515 348 Q N -0.731 119.173 119.800 0.173 0.000 2.096 348 Q HA -0.192 4.137 4.340 -0.019 0.000 0.204 348 Q C 2.356 178.405 176.000 0.083 0.000 0.982 348 Q CA 2.038 57.896 55.803 0.092 0.000 0.850 348 Q CB -0.415 28.344 28.738 0.035 0.000 0.901 348 Q HN 0.320 nan 8.270 nan 0.000 0.422 349 V N 0.661 120.612 119.914 0.062 0.000 2.261 349 V HA -0.283 3.826 4.120 -0.019 0.000 0.246 349 V C 2.243 178.415 176.094 0.130 0.000 1.047 349 V CA 1.851 64.189 62.300 0.062 0.000 1.015 349 V CB -1.002 30.819 31.823 -0.004 0.000 0.642 349 V HN 0.428 nan 8.190 nan 0.000 0.446 350 A N -0.135 122.753 122.820 0.114 0.000 1.940 350 A HA -0.145 4.163 4.320 -0.019 0.000 0.219 350 A C 2.375 180.004 177.584 0.074 0.000 1.176 350 A CA 2.245 54.343 52.037 0.102 0.000 0.631 350 A CB -0.722 18.315 19.000 0.063 0.000 0.814 350 A HN 0.587 nan 8.150 nan 0.000 0.446 351 A N -1.634 121.240 122.820 0.090 0.000 1.897 351 A HA -0.026 4.283 4.320 -0.019 0.000 0.215 351 A C 2.126 179.723 177.584 0.022 0.000 1.181 351 A CA 1.520 53.582 52.037 0.041 0.000 0.620 351 A CB -0.790 18.244 19.000 0.057 0.000 0.821 351 A HN 0.716 nan 8.150 nan 0.000 0.443 352 Y N 0.682 120.948 120.300 -0.057 0.000 2.165 352 Y HA -0.185 4.354 4.550 -0.019 0.000 0.286 352 Y C 1.911 177.753 175.900 -0.098 0.000 1.155 352 Y CA 1.840 59.894 58.100 -0.077 0.000 1.164 352 Y CB -0.360 38.060 38.460 -0.068 0.000 0.978 352 Y HN 0.215 nan 8.280 nan 0.000 0.513 353 L N -0.375 120.764 121.223 -0.140 0.000 2.017 353 L HA -0.219 4.110 4.340 -0.019 0.000 0.208 353 L C 2.829 179.527 176.870 -0.287 0.000 1.073 353 L CA 1.180 55.869 54.840 -0.251 0.000 0.745 353 L CB -1.087 40.940 42.059 -0.052 0.000 0.894 353 L HN 0.338 nan 8.230 nan 0.000 0.432 354 A N 0.139 122.835 122.820 -0.206 0.000 1.892 354 A HA -0.270 4.038 4.320 -0.019 0.000 0.218 354 A C 1.862 179.161 177.584 -0.475 0.000 1.188 354 A CA 2.340 54.178 52.037 -0.331 0.000 0.631 354 A CB -0.613 18.178 19.000 -0.348 0.000 0.822 354 A HN 0.394 nan 8.150 nan 0.000 0.447 355 D N -0.666 119.514 120.400 -0.367 0.000 2.224 355 D HA -0.051 4.578 4.640 -0.019 0.000 0.205 355 D C 1.933 178.051 176.300 -0.304 0.000 0.965 355 D CA 0.903 54.713 54.000 -0.317 0.000 0.852 355 D CB -0.135 40.541 40.800 -0.206 0.000 0.947 355 D HN 0.488 nan 8.370 nan 0.000 0.494 356 E N 0.199 120.153 120.200 -0.409 0.000 2.086 356 E HA 0.041 4.380 4.350 -0.019 0.000 0.190 356 E C 2.428 178.842 176.600 -0.309 0.000 0.975 356 E CA 0.058 56.221 56.400 -0.396 0.000 0.813 356 E CB 0.019 29.341 29.700 -0.628 0.000 0.768 356 E HN 0.322 nan 8.360 nan 0.000 0.457 357 I N 1.756 122.101 120.570 -0.375 0.000 2.208 357 I HA -0.289 3.870 4.170 -0.019 0.000 0.245 357 I C 2.523 178.635 176.117 -0.009 0.000 1.097 357 I CA 1.134 62.198 61.300 -0.393 0.000 1.363 357 I CB -0.368 37.223 38.000 -0.680 0.000 1.051 357 I HN -0.002 nan 8.210 nan 0.000 0.413 358 A N 0.704 123.588 122.820 0.107 0.000 1.958 358 A HA -0.292 4.017 4.320 -0.019 0.000 0.221 358 A C 2.199 179.860 177.584 0.128 0.000 1.178 358 A CA 1.957 54.150 52.037 0.260 0.000 0.642 358 A CB -0.583 18.419 19.000 0.003 0.000 0.816 358 A HN 0.406 nan 8.150 nan 0.000 0.453 359 K N -0.878 119.532 120.400 0.017 0.000 2.504 359 K HA 0.156 4.464 4.320 -0.019 0.000 0.195 359 K C 1.032 177.643 176.600 0.018 0.000 1.036 359 K CA 0.633 56.918 56.287 -0.003 0.000 0.984 359 K CB -0.089 32.387 32.500 -0.041 0.000 0.788 359 K HN 0.520 nan 8.250 nan 0.000 0.488 360 L N -1.163 120.104 121.223 0.073 0.000 2.701 360 L HA 0.253 4.582 4.340 -0.019 0.000 0.238 360 L C 0.774 177.675 176.870 0.053 0.000 1.106 360 L CA -0.418 54.492 54.840 0.117 0.000 0.898 360 L CB 1.039 43.225 42.059 0.213 0.000 1.188 360 L HN 0.070 nan 8.230 nan 0.000 0.508 361 G N -0.108 108.545 108.800 -0.245 0.000 2.646 361 G HA2 0.392 4.341 3.960 -0.019 0.000 0.291 361 G HA3 0.392 4.341 3.960 -0.019 0.000 0.291 361 G C -2.980 171.346 174.900 -0.956 0.000 1.445 361 G CA -0.556 44.047 45.100 -0.828 0.000 0.814 361 G HN -0.347 nan 8.290 nan 0.000 0.495 362 P HA 0.248 nan 4.420 nan 0.000 0.244 362 P C -1.339 175.790 177.300 -0.285 0.000 1.769 362 P CA 0.023 62.904 63.100 -0.365 0.000 1.102 362 P CB -0.460 31.103 31.700 -0.229 0.000 1.937 363 Y N -0.108 120.198 120.300 0.011 0.000 2.409 363 Y HA 0.437 4.976 4.550 -0.019 0.000 0.339 363 Y C 0.926 176.782 175.900 -0.073 0.000 1.033 363 Y CA -1.409 56.650 58.100 -0.069 0.000 1.094 363 Y CB 1.807 40.105 38.460 -0.270 0.000 1.210 363 Y HN 0.226 nan 8.280 nan 0.000 0.456 364 E N 2.801 123.046 120.200 0.076 0.000 2.151 364 E HA 0.424 4.762 4.350 -0.019 0.000 0.275 364 E C -1.754 174.826 176.600 -0.034 0.000 0.936 364 E CA -0.565 55.880 56.400 0.075 0.000 0.777 364 E CB 0.758 30.499 29.700 0.068 0.000 1.108 364 E HN 0.503 nan 8.360 nan 0.000 0.401 365 F N 4.408 124.436 119.950 0.131 0.000 2.404 365 F HA 0.306 4.821 4.527 -0.019 0.000 0.345 365 F C 1.059 176.921 175.800 0.103 0.000 1.110 365 F CA -0.376 57.700 58.000 0.127 0.000 1.130 365 F CB 0.973 40.016 39.000 0.072 0.000 1.129 365 F HN 0.540 nan 8.300 nan 0.000 0.500 366 I N 0.977 121.697 120.570 0.250 0.000 3.081 366 I HA 0.044 4.203 4.170 -0.019 0.000 0.274 366 I C 0.279 176.533 176.117 0.228 0.000 1.178 366 I CA 0.652 62.078 61.300 0.209 0.000 1.460 366 I CB 0.503 38.595 38.000 0.152 0.000 1.137 366 I HN 0.452 nan 8.210 nan 0.000 0.443 367 C N 0.837 120.282 119.300 0.241 0.000 2.608 367 C HA 0.468 4.917 4.460 -0.019 0.000 0.325 367 C C 0.753 175.855 174.990 0.188 0.000 1.147 367 C CA -0.281 58.836 59.018 0.165 0.000 1.359 367 C CB 0.901 28.704 27.740 0.105 0.000 1.912 367 C HN 0.470 nan 8.230 nan 0.000 0.466 368 T N 0.454 115.060 114.554 0.086 0.000 3.380 368 T HA 0.422 4.761 4.350 -0.019 0.000 0.289 368 T C 1.019 175.724 174.700 0.007 0.000 1.012 368 T CA 0.679 62.783 62.100 0.007 0.000 0.944 368 T CB -0.089 68.692 68.868 -0.144 0.000 1.172 368 T HN 2.254 nan 8.240 nan 0.000 0.502 369 G N 2.059 110.887 108.800 0.047 0.000 2.249 369 G HA2 -0.290 3.659 3.960 -0.019 0.000 0.273 369 G HA3 -0.290 3.659 3.960 -0.019 0.000 0.273 369 G C -0.034 174.979 174.900 0.188 0.000 1.036 369 G CA -0.222 44.951 45.100 0.121 0.000 0.824 369 G HN 0.726 nan 8.290 nan 0.000 0.504 370 R N 0.017 120.552 120.500 0.059 0.000 2.254 370 R HA 0.359 4.688 4.340 -0.019 0.000 0.318 370 R C -1.030 175.171 176.300 -0.164 0.000 1.031 370 R CA -1.785 54.292 56.100 -0.039 0.000 0.905 370 R CB 1.171 31.448 30.300 -0.038 0.000 1.050 370 R HN 0.029 nan 8.270 nan 0.000 0.456 371 P HA -0.219 nan 4.420 nan 0.000 0.217 371 P C 0.348 177.540 177.300 -0.180 0.000 1.148 371 P CA 1.375 64.046 63.100 -0.716 0.000 0.828 371 P CB 0.189 31.481 31.700 -0.679 0.000 0.783 372 D N -0.936 119.428 120.400 -0.060 0.000 2.355 372 D HA -0.086 4.542 4.640 -0.019 0.000 0.218 372 D C 1.318 177.778 176.300 0.266 0.000 1.004 372 D CA 0.682 54.750 54.000 0.113 0.000 0.880 372 D CB -0.505 40.331 40.800 0.059 0.000 0.911 372 D HN 0.263 nan 8.370 nan 0.000 0.528 373 E N -0.480 119.767 120.200 0.079 0.000 2.434 373 E HA 0.387 4.726 4.350 -0.019 0.000 0.207 373 E C 0.955 177.263 176.600 -0.486 0.000 0.929 373 E CA 0.266 56.703 56.400 0.062 0.000 1.001 373 E CB 1.314 31.030 29.700 0.027 0.000 1.016 373 E HN 0.322 nan 8.360 nan 0.000 0.502 374 G N 1.312 109.577 108.800 -0.892 0.000 2.498 374 G HA2 0.194 4.143 3.960 -0.019 0.000 0.181 374 G HA3 0.194 4.143 3.960 -0.019 0.000 0.181 374 G C -1.278 173.077 174.900 -0.908 0.000 1.169 374 G CA -0.502 43.570 45.100 -1.713 0.000 0.992 374 G HN 0.103 nan 8.290 nan 0.000 0.490 375 I N -0.947 119.276 120.570 -0.578 0.000 2.924 375 I HA 0.721 4.880 4.170 -0.019 0.000 0.316 375 I C -2.504 173.417 176.117 -0.326 0.000 1.014 375 I CA -2.748 58.316 61.300 -0.393 0.000 1.106 375 I CB 2.202 39.993 38.000 -0.348 0.000 1.311 375 I HN 0.122 nan 8.210 nan 0.000 0.502 376 P HA 0.273 nan 4.420 nan 0.000 0.256 376 P C -1.027 176.195 177.300 -0.129 0.000 1.688 376 P CA 0.170 63.002 63.100 -0.446 0.000 1.162 376 P CB 0.015 31.373 31.700 -0.571 0.000 1.870 377 A N 2.363 125.144 122.820 -0.065 0.000 2.539 377 A HA 0.689 4.998 4.320 -0.019 0.000 0.296 377 A C -1.163 176.448 177.584 0.045 0.000 1.073 377 A CA -0.636 51.392 52.037 -0.015 0.000 0.700 377 A CB 1.603 20.584 19.000 -0.031 0.000 1.296 377 A HN 0.127 nan 8.150 nan 0.000 0.405 378 V N 0.378 120.346 119.914 0.090 0.000 2.487 378 V HA 0.570 4.678 4.120 -0.019 0.000 0.298 378 V C -0.601 175.630 176.094 0.227 0.000 1.028 378 V CA -0.540 61.871 62.300 0.185 0.000 0.860 378 V CB 1.156 33.098 31.823 0.198 0.000 0.991 378 V HN 1.074 nan 8.190 nan 0.000 0.427 379 C N 7.675 127.138 119.300 0.271 0.000 2.431 379 C HA 0.933 5.382 4.460 -0.019 0.000 0.321 379 C C -0.909 174.187 174.990 0.177 0.000 1.202 379 C CA -0.691 58.417 59.018 0.149 0.000 1.398 379 C CB 0.149 27.938 27.740 0.081 0.000 2.047 379 C HN 0.860 nan 8.230 nan 0.000 0.465 380 F N 4.045 123.841 119.950 -0.257 0.000 2.645 380 F HA 0.824 5.339 4.527 -0.019 0.000 0.310 380 F C -0.933 174.657 175.800 -0.351 0.000 1.102 380 F CA -1.017 56.714 58.000 -0.448 0.000 0.952 380 F CB 0.991 39.368 39.000 -1.039 0.000 1.326 380 F HN 0.653 nan 8.300 nan 0.000 0.456 381 K N 1.415 121.688 120.400 -0.212 0.000 2.378 381 K HA 0.782 5.091 4.320 -0.019 0.000 0.244 381 K C -1.507 175.107 176.600 0.024 0.000 1.039 381 K CA -1.042 55.126 56.287 -0.198 0.000 0.863 381 K CB 2.199 34.605 32.500 -0.156 0.000 1.326 381 K HN 0.805 nan 8.250 nan 0.000 0.460 382 L N 1.686 122.925 121.223 0.027 0.000 2.417 382 L HA 0.231 4.559 4.340 -0.019 0.000 0.268 382 L C 0.246 177.130 176.870 0.023 0.000 1.158 382 L CA -0.613 54.281 54.840 0.089 0.000 0.819 382 L CB 0.403 42.466 42.059 0.006 0.000 1.112 382 L HN 0.526 nan 8.230 nan 0.000 0.458 383 K N 1.915 122.325 120.400 0.018 0.000 2.484 383 K HA 0.016 4.325 4.320 -0.019 0.000 0.280 383 K C -0.590 175.997 176.600 -0.023 0.000 1.013 383 K CA -0.452 55.833 56.287 -0.002 0.000 1.029 383 K CB 0.172 32.667 32.500 -0.008 0.000 0.902 383 K HN 0.442 nan 8.250 nan 0.000 0.481 384 D N 1.303 121.691 120.400 -0.021 0.000 2.571 384 D HA -0.055 4.573 4.640 -0.019 0.000 0.231 384 D C 1.318 177.600 176.300 -0.029 0.000 1.133 384 D CA 1.447 55.431 54.000 -0.027 0.000 0.862 384 D CB 0.526 41.314 40.800 -0.021 0.000 1.179 384 D HN 0.826 nan 8.370 nan 0.000 0.474 385 G N 1.787 110.567 108.800 -0.033 0.000 2.155 385 G HA2 -0.327 3.622 3.960 -0.019 0.000 0.257 385 G HA3 -0.327 3.622 3.960 -0.019 0.000 0.257 385 G C 0.321 175.194 174.900 -0.044 0.000 0.983 385 G CA 0.626 45.706 45.100 -0.034 0.000 0.676 385 G HN 0.540 nan 8.290 nan 0.000 0.528 386 E N 0.353 120.520 120.200 -0.056 0.000 2.179 386 E HA 0.561 4.899 4.350 -0.019 0.000 0.275 386 E C -1.149 175.389 176.600 -0.104 0.000 0.945 386 E CA -0.777 55.577 56.400 -0.076 0.000 0.792 386 E CB 1.134 30.785 29.700 -0.082 0.000 1.125 386 E HN 0.090 nan 8.360 nan 0.000 0.397 387 D N 4.903 125.235 120.400 -0.113 0.000 2.420 387 D HA 0.247 4.876 4.640 -0.019 0.000 0.255 387 D C -1.934 174.263 176.300 -0.173 0.000 1.185 387 D CA -1.733 52.182 54.000 -0.142 0.000 0.904 387 D CB 1.396 42.140 40.800 -0.093 0.000 1.102 387 D HN 0.319 nan 8.370 nan 0.000 0.534 388 P HA 0.278 nan 4.420 nan 0.000 0.261 388 P C 0.667 177.844 177.300 -0.205 0.000 1.268 388 P CA 0.174 63.113 63.100 -0.268 0.000 0.833 388 P CB 0.724 32.182 31.700 -0.402 0.000 1.231 389 G N -0.141 108.523 108.800 -0.227 0.000 2.141 389 G HA2 -0.117 3.831 3.960 -0.019 0.000 0.164 389 G HA3 -0.117 3.831 3.960 -0.019 0.000 0.164 389 G C -0.295 174.674 174.900 0.116 0.000 1.009 389 G CA -0.144 44.941 45.100 -0.025 0.000 0.677 389 G HN 0.532 nan 8.290 nan 0.000 0.508 390 Y N -2.372 117.953 120.300 0.042 0.000 2.779 390 Y HA 0.775 5.314 4.550 -0.018 0.000 0.340 390 Y C -0.062 175.869 175.900 0.052 0.000 1.252 390 Y CA -0.794 57.339 58.100 0.054 0.000 1.072 390 Y CB 0.308 38.804 38.460 0.060 0.000 1.343 390 Y HN 0.755 nan 8.280 nan 0.000 0.450 391 T N -1.373 113.335 114.554 0.256 0.000 2.937 391 T HA 0.485 4.823 4.350 -0.019 0.000 0.283 391 T C 0.507 175.382 174.700 0.291 0.000 1.012 391 T CA -0.912 61.289 62.100 0.169 0.000 0.997 391 T CB 1.181 70.140 68.868 0.151 0.000 1.136 391 T HN 0.828 nan 8.240 nan 0.000 0.551 392 L N -0.396 120.863 121.223 0.060 0.000 2.141 392 L HA -0.008 4.321 4.340 -0.019 0.000 0.209 392 L C 2.415 179.250 176.870 -0.058 0.000 1.094 392 L CA 1.106 55.920 54.840 -0.044 0.000 0.763 392 L CB -0.719 41.167 42.059 -0.289 0.000 0.908 392 L HN 0.672 nan 8.230 nan 0.000 0.437 393 Y N 0.724 121.033 120.300 0.015 0.000 2.114 393 Y HA -0.309 4.230 4.550 -0.019 0.000 0.282 393 Y C 2.538 178.455 175.900 0.027 0.000 1.165 393 Y CA 1.342 59.453 58.100 0.018 0.000 1.148 393 Y CB -0.746 37.728 38.460 0.024 0.000 0.972 393 Y HN 0.261 nan 8.280 nan 0.000 0.504 394 D N -0.396 120.141 120.400 0.229 0.000 2.144 394 D HA -0.149 4.480 4.640 -0.019 0.000 0.199 394 D C 2.252 178.581 176.300 0.048 0.000 0.984 394 D CA 1.137 55.223 54.000 0.145 0.000 0.834 394 D CB -0.554 40.357 40.800 0.185 0.000 0.955 394 D HN 0.291 nan 8.370 nan 0.000 0.465 395 L N 0.600 121.819 121.223 -0.007 0.000 2.056 395 L HA -0.074 4.254 4.340 -0.019 0.000 0.207 395 L C 2.276 179.077 176.870 -0.116 0.000 1.078 395 L CA 1.472 56.207 54.840 -0.175 0.000 0.749 395 L CB -0.747 41.136 42.059 -0.292 0.000 0.901 395 L HN -0.125 nan 8.230 nan 0.000 0.433 396 S N -0.663 115.015 115.700 -0.037 0.000 2.359 396 S HA -0.303 4.155 4.470 -0.019 0.000 0.224 396 S C 2.087 176.706 174.600 0.032 0.000 1.035 396 S CA 1.776 59.982 58.200 0.010 0.000 1.018 396 S CB -0.448 62.787 63.200 0.059 0.000 0.876 396 S HN 0.669 nan 8.310 nan 0.000 0.448 397 E N 0.001 120.225 120.200 0.041 0.000 2.077 397 E HA -0.175 4.164 4.350 -0.019 0.000 0.193 397 E C 2.360 178.956 176.600 -0.005 0.000 0.989 397 E CA 0.862 57.279 56.400 0.029 0.000 0.800 397 E CB -0.043 29.677 29.700 0.034 0.000 0.746 397 E HN 0.275 nan 8.360 nan 0.000 0.452 398 R N 0.279 120.759 120.500 -0.034 0.000 2.091 398 R HA -0.116 4.212 4.340 -0.019 0.000 0.238 398 R C 2.489 178.769 176.300 -0.033 0.000 1.136 398 R CA 0.848 56.904 56.100 -0.073 0.000 0.959 398 R CB -0.792 29.449 30.300 -0.099 0.000 0.856 398 R HN 0.344 nan 8.270 nan 0.000 0.437 399 L N -0.034 121.188 121.223 -0.001 0.000 2.141 399 L HA -0.075 4.253 4.340 -0.019 0.000 0.209 399 L C 2.640 179.620 176.870 0.185 0.000 1.094 399 L CA 0.985 55.889 54.840 0.107 0.000 0.763 399 L CB -0.297 41.805 42.059 0.072 0.000 0.908 399 L HN 0.113 nan 8.230 nan 0.000 0.437 400 R N 0.014 120.574 120.500 0.100 0.000 2.120 400 R HA -0.112 4.217 4.340 -0.019 0.000 0.234 400 R C 2.107 178.424 176.300 0.028 0.000 1.123 400 R CA 1.079 57.223 56.100 0.072 0.000 0.975 400 R CB -0.184 30.144 30.300 0.047 0.000 0.866 400 R HN 0.338 nan 8.270 nan 0.000 0.446 401 L N -0.256 120.970 121.223 0.004 0.000 2.478 401 L HA -0.032 4.296 4.340 -0.019 0.000 0.223 401 L C 1.723 178.581 176.870 -0.019 0.000 1.140 401 L CA 0.861 55.681 54.840 -0.033 0.000 0.842 401 L CB -0.004 42.003 42.059 -0.086 0.000 0.953 401 L HN 0.021 nan 8.230 nan 0.000 0.452 402 R N -0.315 120.211 120.500 0.043 0.000 2.359 402 R HA 0.217 4.546 4.340 -0.019 0.000 0.231 402 R C 1.200 177.457 176.300 -0.071 0.000 0.913 402 R CA 0.588 56.731 56.100 0.072 0.000 1.075 402 R CB 0.529 30.962 30.300 0.222 0.000 1.087 402 R HN 0.353 nan 8.270 nan 0.000 0.515 403 G N 0.162 108.898 108.800 -0.106 0.000 2.195 403 G HA2 -0.214 3.735 3.960 -0.019 0.000 0.224 403 G HA3 -0.214 3.735 3.960 -0.019 0.000 0.224 403 G C -0.391 174.331 174.900 -0.297 0.000 0.990 403 G CA -0.513 44.432 45.100 -0.259 0.000 0.639 403 G HN 0.233 nan 8.290 nan 0.000 0.514 404 W N 0.507 121.821 121.300 0.022 0.000 2.449 404 W HA 0.708 5.358 4.660 -0.017 0.000 0.331 404 W C 0.420 176.942 176.519 0.005 0.000 1.119 404 W CA -0.778 56.578 57.345 0.018 0.000 1.240 404 W CB 1.163 30.646 29.460 0.039 0.000 1.251 404 W HN 0.137 nan 8.180 nan 0.000 0.576 405 Q N 2.213 122.168 119.800 0.258 0.000 2.413 405 Q HA 0.500 4.828 4.340 -0.019 0.000 0.258 405 Q C -1.849 174.234 176.000 0.139 0.000 1.037 405 Q CA -0.392 55.505 55.803 0.156 0.000 0.764 405 Q CB 1.148 29.945 28.738 0.099 0.000 1.217 405 Q HN 0.379 nan 8.270 nan 0.000 0.490 406 V N 7.681 127.668 119.914 0.122 0.000 2.357 406 V HA 0.488 4.596 4.120 -0.019 0.000 0.281 406 V C -2.215 173.920 176.094 0.068 0.000 1.015 406 V CA -1.627 60.719 62.300 0.075 0.000 0.827 406 V CB 1.571 33.430 31.823 0.060 0.000 1.018 406 V HN 0.758 nan 8.190 nan 0.000 0.432 407 P HA 0.322 nan 4.420 nan 0.000 0.271 407 P C -0.637 176.697 177.300 0.056 0.000 1.216 407 P CA 0.045 63.251 63.100 0.177 0.000 0.771 407 P CB 1.480 33.370 31.700 0.317 0.000 0.864 408 A N 4.171 127.027 122.820 0.059 0.000 2.330 408 A HA 0.853 5.162 4.320 -0.019 0.000 0.327 408 A C -0.644 176.960 177.584 0.034 0.000 1.155 408 A CA -0.474 51.440 52.037 -0.206 0.000 0.803 408 A CB 0.341 19.153 19.000 -0.314 0.000 1.208 408 A HN 0.567 nan 8.150 nan 0.000 0.477 409 F N -0.888 118.969 119.950 -0.154 0.000 2.773 409 F HA 0.696 5.212 4.527 -0.019 0.000 0.314 409 F C -0.140 175.608 175.800 -0.086 0.000 1.160 409 F CA -0.624 57.363 58.000 -0.020 0.000 0.920 409 F CB 0.814 39.824 39.000 0.017 0.000 1.323 409 F HN 0.522 nan 8.300 nan 0.000 0.457 410 T N 0.717 115.409 114.554 0.229 0.000 2.909 410 T HA 0.648 4.986 4.350 -0.019 0.000 0.286 410 T C 0.158 174.929 174.700 0.119 0.000 1.002 410 T CA -0.768 61.381 62.100 0.082 0.000 1.074 410 T CB 1.220 70.145 68.868 0.095 0.000 0.984 410 T HN 0.758 nan 8.240 nan 0.000 0.495 411 L N 1.236 122.459 121.223 -0.000 0.000 2.425 411 L HA 0.528 4.857 4.340 -0.019 0.000 0.225 411 L C 1.405 178.228 176.870 -0.078 0.000 1.222 411 L CA -0.400 54.418 54.840 -0.037 0.000 0.832 411 L CB -0.099 41.918 42.059 -0.070 0.000 1.238 411 L HN 0.962 nan 8.230 nan 0.000 0.533 412 G N -2.025 106.697 108.800 -0.130 0.000 2.887 412 G HA2 0.535 4.483 3.960 -0.019 0.000 0.277 412 G HA3 0.535 4.483 3.960 -0.019 0.000 0.277 412 G C 0.133 174.989 174.900 -0.074 0.000 1.346 412 G CA -0.117 44.913 45.100 -0.117 0.000 1.058 412 G HN 0.955 nan 8.290 nan 0.000 0.535 413 G N -0.015 108.755 108.800 -0.050 0.000 2.672 413 G HA2 -0.341 3.608 3.960 -0.019 0.000 0.324 413 G HA3 -0.341 3.608 3.960 -0.019 0.000 0.324 413 G C 0.942 175.822 174.900 -0.033 0.000 1.286 413 G CA 1.003 46.084 45.100 -0.032 0.000 1.004 413 G HN 0.741 nan 8.290 nan 0.000 0.548 414 E N 1.188 121.367 120.200 -0.036 0.000 2.502 414 E HA 0.375 4.714 4.350 -0.019 0.000 0.194 414 E C 1.932 178.507 176.600 -0.042 0.000 1.062 414 E CA 0.508 56.889 56.400 -0.033 0.000 0.867 414 E CB 0.076 29.758 29.700 -0.030 0.000 0.888 414 E HN 0.699 nan 8.360 nan 0.000 0.510 415 A N 0.621 123.408 122.820 -0.054 0.000 2.610 415 A HA 0.089 4.398 4.320 -0.019 0.000 0.286 415 A C 1.530 179.083 177.584 -0.052 0.000 1.306 415 A CA -0.187 51.813 52.037 -0.061 0.000 0.942 415 A CB -0.135 18.814 19.000 -0.085 0.000 1.112 415 A HN 0.040 nan 8.150 nan 0.000 0.527 416 T N 0.770 115.302 114.554 -0.037 0.000 3.025 416 T HA -0.110 4.228 4.350 -0.019 0.000 0.270 416 T C 0.930 175.624 174.700 -0.010 0.000 1.126 416 T CA 1.841 63.927 62.100 -0.023 0.000 1.105 416 T CB -0.352 68.507 68.868 -0.015 0.000 0.884 416 T HN 0.783 nan 8.240 nan 0.000 0.522 417 D N -0.642 119.747 120.400 -0.019 0.000 2.513 417 D HA 0.179 4.807 4.640 -0.019 0.000 0.222 417 D C 0.182 176.461 176.300 -0.036 0.000 1.210 417 D CA -0.298 53.695 54.000 -0.012 0.000 0.825 417 D CB -0.358 40.438 40.800 -0.008 0.000 1.037 417 D HN 0.379 nan 8.370 nan 0.000 0.506 418 I N 1.244 121.779 120.570 -0.059 0.000 2.371 418 I HA 0.191 4.349 4.170 -0.019 0.000 0.290 418 I C -0.222 175.810 176.117 -0.142 0.000 1.028 418 I CA -0.888 60.354 61.300 -0.097 0.000 1.345 418 I CB 1.739 39.678 38.000 -0.102 0.000 1.407 418 I HN -0.229 nan 8.210 nan 0.000 0.501 419 V N 7.592 127.386 119.914 -0.200 0.000 2.394 419 V HA 0.313 4.422 4.120 -0.019 0.000 0.282 419 V C 0.170 176.003 176.094 -0.435 0.000 1.031 419 V CA -0.551 61.544 62.300 -0.341 0.000 0.881 419 V CB 1.645 33.202 31.823 -0.444 0.000 0.982 419 V HN 0.548 nan 8.190 nan 0.000 0.451 420 V N 3.130 122.690 119.914 -0.590 0.000 2.769 420 V HA 0.729 4.838 4.120 -0.019 0.000 0.312 420 V C -0.397 175.166 176.094 -0.884 0.000 1.058 420 V CA -0.957 60.919 62.300 -0.706 0.000 0.952 420 V CB 1.918 33.360 31.823 -0.636 0.000 1.019 420 V HN 0.858 nan 8.190 nan 0.000 0.445 421 M N 3.644 122.678 119.600 -0.944 0.000 2.294 421 M HA 0.602 5.071 4.480 -0.019 0.000 0.335 421 M C -0.542 175.401 176.300 -0.596 0.000 1.079 421 M CA -0.571 54.232 55.300 -0.828 0.000 0.982 421 M CB 1.288 33.252 32.600 -1.059 0.000 1.651 421 M HN 0.934 nan 8.290 nan 0.000 0.437 422 R N 5.577 125.899 120.500 -0.296 0.000 2.480 422 R HA 0.647 4.976 4.340 -0.019 0.000 0.306 422 R C -1.917 174.376 176.300 -0.011 0.000 0.958 422 R CA -0.484 55.569 56.100 -0.078 0.000 0.861 422 R CB 1.178 31.529 30.300 0.084 0.000 1.171 422 R HN 0.817 nan 8.270 nan 0.000 0.445 423 I N 4.901 125.482 120.570 0.018 0.000 2.362 423 I HA 0.326 4.485 4.170 -0.019 0.000 0.289 423 I C -0.066 176.018 176.117 -0.054 0.000 0.994 423 I CA -0.686 60.608 61.300 -0.009 0.000 1.158 423 I CB 1.850 39.878 38.000 0.046 0.000 1.315 423 I HN 0.403 nan 8.210 nan 0.000 0.451 424 M N 5.068 124.583 119.600 -0.141 0.000 2.209 424 M HA 0.325 4.794 4.480 -0.019 0.000 0.355 424 M C -1.006 175.237 176.300 -0.094 0.000 1.171 424 M CA -0.339 54.860 55.300 -0.169 0.000 1.069 424 M CB 1.500 33.880 32.600 -0.366 0.000 1.622 424 M HN 0.588 nan 8.290 nan 0.000 0.459 425 C N 5.052 124.382 119.300 0.050 0.000 2.250 425 C HA 0.497 4.945 4.460 -0.019 0.000 0.319 425 C C 0.711 175.823 174.990 0.204 0.000 1.124 425 C CA -0.945 58.195 59.018 0.204 0.000 1.527 425 C CB -0.692 27.204 27.740 0.261 0.000 2.001 425 C HN 0.861 nan 8.230 nan 0.000 0.435 426 R N 1.835 122.404 120.500 0.116 0.000 2.705 426 R HA 0.602 4.931 4.340 -0.019 0.000 0.246 426 R C 0.081 176.420 176.300 0.065 0.000 1.142 426 R CA -0.805 55.318 56.100 0.038 0.000 1.114 426 R CB 0.839 31.057 30.300 -0.137 0.000 1.256 426 R HN 0.617 nan 8.270 nan 0.000 0.536 427 R N -0.354 120.146 120.500 0.001 0.000 2.502 427 R HA 0.102 4.431 4.340 -0.019 0.000 0.292 427 R C 0.332 176.545 176.300 -0.145 0.000 0.998 427 R CA 1.778 57.826 56.100 -0.087 0.000 1.056 427 R CB -0.134 30.104 30.300 -0.102 0.000 0.939 427 R HN 0.961 nan 8.270 nan 0.000 0.411 428 G N 3.876 112.502 108.800 -0.290 0.000 2.339 428 G HA2 -0.276 3.673 3.960 -0.019 0.000 0.209 428 G HA3 -0.276 3.673 3.960 -0.019 0.000 0.209 428 G C -0.154 174.626 174.900 -0.200 0.000 1.015 428 G CA -0.033 44.855 45.100 -0.353 0.000 0.635 428 G HN 0.588 nan 8.290 nan 0.000 0.499 429 F N 4.774 124.606 119.950 -0.197 0.000 2.652 429 F HA 0.554 5.069 4.527 -0.020 0.000 0.352 429 F C 0.575 176.401 175.800 0.043 0.000 1.259 429 F CA -1.215 56.728 58.000 -0.096 0.000 1.249 429 F CB -0.151 38.851 39.000 0.003 0.000 1.628 429 F HN 0.082 nan 8.300 nan 0.000 0.654 430 E N 2.843 123.010 120.200 -0.055 0.000 2.369 430 E HA 0.015 4.353 4.350 -0.019 0.000 0.255 430 E C 1.372 177.887 176.600 -0.141 0.000 1.172 430 E CA -0.390 55.990 56.400 -0.032 0.000 0.932 430 E CB 0.498 30.266 29.700 0.114 0.000 1.040 430 E HN 0.479 nan 8.360 nan 0.000 0.454 431 M N 1.370 120.877 119.600 -0.154 0.000 2.113 431 M HA -0.228 4.241 4.480 -0.019 0.000 0.255 431 M C 1.028 177.221 176.300 -0.179 0.000 1.073 431 M CA 1.841 57.016 55.300 -0.209 0.000 1.091 431 M CB -0.695 31.770 32.600 -0.226 0.000 1.309 431 M HN 0.386 nan 8.290 nan 0.000 0.407 432 D N -1.071 119.234 120.400 -0.159 0.000 2.182 432 D HA -0.150 4.479 4.640 -0.019 0.000 0.201 432 D C 1.906 178.040 176.300 -0.276 0.000 0.986 432 D CA 1.362 55.217 54.000 -0.243 0.000 0.847 432 D CB -0.402 40.183 40.800 -0.359 0.000 0.942 432 D HN 0.429 nan 8.370 nan 0.000 0.467 433 F N 1.054 120.968 119.950 -0.061 0.000 2.259 433 F HA 0.035 4.550 4.527 -0.020 0.000 0.298 433 F C 2.479 178.289 175.800 0.017 0.000 1.088 433 F CA 0.691 58.746 58.000 0.093 0.000 1.358 433 F CB -0.429 38.672 39.000 0.167 0.000 1.040 433 F HN -0.087 nan 8.300 nan 0.000 0.505 434 A N -0.224 122.470 122.820 -0.210 0.000 1.930 434 A HA -0.122 4.186 4.320 -0.019 0.000 0.217 434 A C 2.195 179.812 177.584 0.054 0.000 1.175 434 A CA 1.279 53.236 52.037 -0.134 0.000 0.627 434 A CB -0.445 18.441 19.000 -0.190 0.000 0.815 434 A HN 0.187 nan 8.150 nan 0.000 0.443 435 E N -0.380 119.857 120.200 0.061 0.000 2.077 435 E HA -0.184 4.155 4.350 -0.019 0.000 0.193 435 E C 1.955 178.607 176.600 0.086 0.000 0.989 435 E CA 1.162 57.616 56.400 0.090 0.000 0.800 435 E CB -0.456 29.268 29.700 0.040 0.000 0.746 435 E HN 0.520 nan 8.360 nan 0.000 0.452 436 L N 1.129 122.430 121.223 0.131 0.000 2.017 436 L HA -0.138 4.191 4.340 -0.019 0.000 0.208 436 L C 2.312 179.311 176.870 0.215 0.000 1.073 436 L CA 1.377 56.363 54.840 0.243 0.000 0.745 436 L CB -0.767 41.525 42.059 0.388 0.000 0.894 436 L HN 0.145 nan 8.230 nan 0.000 0.432 437 L N -0.835 120.381 121.223 -0.010 0.000 1.963 437 L HA -0.319 4.010 4.340 -0.019 0.000 0.220 437 L C 2.607 179.375 176.870 -0.170 0.000 1.076 437 L CA 2.352 56.879 54.840 -0.522 0.000 0.772 437 L CB -0.652 41.050 42.059 -0.595 0.000 0.892 437 L HN 0.376 nan 8.230 nan 0.000 0.435 438 L N -0.176 121.001 121.223 -0.077 0.000 2.010 438 L HA -0.337 3.991 4.340 -0.019 0.000 0.219 438 L C 2.580 179.478 176.870 0.046 0.000 1.077 438 L CA 2.115 56.928 54.840 -0.046 0.000 0.773 438 L CB -0.654 41.368 42.059 -0.061 0.000 0.892 438 L HN 0.426 nan 8.230 nan 0.000 0.436 439 E N -0.412 119.828 120.200 0.067 0.000 2.118 439 E HA -0.236 4.103 4.350 -0.019 0.000 0.195 439 E C 1.742 178.415 176.600 0.120 0.000 0.992 439 E CA 1.305 57.762 56.400 0.095 0.000 0.804 439 E CB -0.082 29.679 29.700 0.102 0.000 0.741 439 E HN 0.503 nan 8.360 nan 0.000 0.458 440 D N -0.317 120.163 120.400 0.134 0.000 2.183 440 D HA -0.127 4.502 4.640 -0.019 0.000 0.203 440 D C 1.598 177.959 176.300 0.103 0.000 0.969 440 D CA 0.727 54.818 54.000 0.151 0.000 0.842 440 D CB -0.130 40.833 40.800 0.271 0.000 0.957 440 D HN 0.183 nan 8.370 nan 0.000 0.484 441 Y N 1.851 122.121 120.300 -0.050 0.000 2.163 441 Y HA -0.149 4.390 4.550 -0.019 0.000 0.288 441 Y C 2.168 178.061 175.900 -0.012 0.000 1.136 441 Y CA 1.531 59.600 58.100 -0.052 0.000 1.147 441 Y CB 0.104 38.515 38.460 -0.083 0.000 0.987 441 Y HN -0.181 nan 8.280 nan 0.000 0.509 442 K N -0.285 120.258 120.400 0.239 0.000 2.032 442 K HA -0.178 4.131 4.320 -0.019 0.000 0.209 442 K C 2.315 178.978 176.600 0.105 0.000 1.048 442 K CA 1.323 57.708 56.287 0.163 0.000 0.927 442 K CB -0.454 32.117 32.500 0.119 0.000 0.712 442 K HN 0.354 nan 8.250 nan 0.000 0.441 443 A N 0.997 123.876 122.820 0.098 0.000 1.933 443 A HA -0.168 4.140 4.320 -0.019 0.000 0.218 443 A C 2.187 179.829 177.584 0.096 0.000 1.175 443 A CA 1.891 53.988 52.037 0.099 0.000 0.628 443 A CB -0.532 18.526 19.000 0.098 0.000 0.814 443 A HN 0.190 nan 8.150 nan 0.000 0.444 444 S N -0.075 115.643 115.700 0.030 0.000 2.368 444 S HA -0.092 4.367 4.470 -0.019 0.000 0.225 444 S C 1.826 176.402 174.600 -0.040 0.000 1.030 444 S CA 1.421 59.603 58.200 -0.030 0.000 0.999 444 S CB -0.469 62.635 63.200 -0.160 0.000 0.844 444 S HN 0.528 nan 8.310 nan 0.000 0.459 445 L N 1.387 122.562 121.223 -0.080 0.000 2.012 445 L HA -0.173 4.156 4.340 -0.019 0.000 0.210 445 L C 2.609 179.507 176.870 0.048 0.000 1.073 445 L CA 1.450 56.252 54.840 -0.064 0.000 0.748 445 L CB -0.535 41.532 42.059 0.014 0.000 0.891 445 L HN 0.275 nan 8.230 nan 0.000 0.431 446 K N -0.427 120.023 120.400 0.084 0.000 2.020 446 K HA -0.282 4.026 4.320 -0.019 0.000 0.212 446 K C 2.321 178.991 176.600 0.116 0.000 1.050 446 K CA 1.971 58.313 56.287 0.092 0.000 0.929 446 K CB -0.403 32.156 32.500 0.098 0.000 0.714 446 K HN 0.102 nan 8.250 nan 0.000 0.443 447 Y N 1.371 121.714 120.300 0.071 0.000 2.114 447 Y HA -0.264 4.275 4.550 -0.018 0.000 0.282 447 Y C 1.965 177.969 175.900 0.173 0.000 1.165 447 Y CA 1.893 60.081 58.100 0.146 0.000 1.148 447 Y CB -0.150 38.356 38.460 0.077 0.000 0.972 447 Y HN 0.065 nan 8.280 nan 0.000 0.504 448 L N -1.302 120.053 121.223 0.219 0.000 2.093 448 L HA -0.209 4.119 4.340 -0.019 0.000 0.208 448 L C 2.764 179.706 176.870 0.119 0.000 1.085 448 L CA 1.499 56.439 54.840 0.166 0.000 0.755 448 L CB -0.721 41.392 42.059 0.090 0.000 0.904 448 L HN 0.203 nan 8.230 nan 0.000 0.435 449 S N -0.394 115.358 115.700 0.087 0.000 2.382 449 S HA -0.188 4.271 4.470 -0.019 0.000 0.228 449 S C 1.562 176.142 174.600 -0.034 0.000 1.027 449 S CA 1.544 59.775 58.200 0.051 0.000 0.991 449 S CB -0.170 63.060 63.200 0.051 0.000 0.823 449 S HN 0.399 nan 8.310 nan 0.000 0.469 450 D N -0.122 120.212 120.400 -0.110 0.000 2.347 450 D HA 0.100 4.729 4.640 -0.019 0.000 0.213 450 D C -0.057 175.922 176.300 -0.535 0.000 0.985 450 D CA 0.661 54.474 54.000 -0.311 0.000 0.879 450 D CB -0.019 40.543 40.800 -0.398 0.000 0.919 450 D HN 0.582 nan 8.370 nan 0.000 0.526 451 H N -1.154 117.811 119.070 -0.175 0.000 2.535 451 H HA 0.201 4.746 4.556 -0.019 0.000 0.232 451 H C -1.759 173.548 175.328 -0.034 0.000 1.405 451 H CA -1.131 54.827 56.048 -0.149 0.000 1.224 451 H CB 1.181 30.777 29.762 -0.276 0.000 1.763 451 H HN -0.056 nan 8.280 nan 0.000 0.529 452 P HA -0.179 nan 4.420 nan 0.000 0.219 452 P C 1.296 178.639 177.300 0.072 0.000 1.146 452 P CA 1.136 64.271 63.100 0.058 0.000 0.808 452 P CB 0.386 32.099 31.700 0.021 0.000 0.779 453 K N -0.519 119.924 120.400 0.070 0.000 2.360 453 K HA -0.081 4.228 4.320 -0.019 0.000 0.201 453 K C 1.711 178.361 176.600 0.083 0.000 1.046 453 K CA 0.742 57.069 56.287 0.068 0.000 0.940 453 K CB -0.605 31.932 32.500 0.063 0.000 0.748 453 K HN 0.200 nan 8.250 nan 0.000 0.465 454 L N 0.759 122.048 121.223 0.111 0.000 2.549 454 L HA -0.100 4.228 4.340 -0.019 0.000 0.229 454 L C 1.126 178.064 176.870 0.114 0.000 1.158 454 L CA 0.304 55.214 54.840 0.116 0.000 0.842 454 L CB -0.232 41.918 42.059 0.151 0.000 0.952 454 L HN 0.271 nan 8.230 nan 0.000 0.452 455 Q N 0.244 120.110 119.800 0.110 0.000 2.271 455 Q HA 0.217 4.546 4.340 -0.019 0.000 0.273 455 Q C 1.078 177.130 176.000 0.086 0.000 1.051 455 Q CA 0.805 56.675 55.803 0.111 0.000 0.901 455 Q CB 0.550 29.342 28.738 0.090 0.000 1.174 455 Q HN 0.328 nan 8.270 nan 0.000 0.385 456 G N 3.779 112.638 108.800 0.099 0.000 2.195 456 G HA2 -0.284 3.665 3.960 -0.019 0.000 0.246 456 G HA3 -0.284 3.665 3.960 -0.019 0.000 0.246 456 G C 0.573 175.507 174.900 0.057 0.000 0.984 456 G CA 0.348 45.496 45.100 0.080 0.000 0.633 456 G HN 0.699 nan 8.290 nan 0.000 0.525 457 I N 1.448 122.052 120.570 0.057 0.000 2.163 457 I HA 0.146 4.305 4.170 -0.019 0.000 0.240 457 I C 2.164 178.283 176.117 0.004 0.000 1.081 457 I CA 1.155 62.473 61.300 0.030 0.000 1.353 457 I CB -0.412 37.610 38.000 0.038 0.000 1.054 457 I HN 0.412 nan 8.210 nan 0.000 0.407 458 A N 1.893 124.725 122.820 0.021 0.000 2.450 458 A HA 0.230 4.539 4.320 -0.019 0.000 0.255 458 A C 0.323 177.788 177.584 -0.199 0.000 1.096 458 A CA -0.007 52.011 52.037 -0.033 0.000 0.778 458 A CB 0.010 19.037 19.000 0.045 0.000 1.031 458 A HN 0.537 nan 8.150 nan 0.000 0.494 459 Q N 1.489 121.072 119.800 -0.362 0.000 2.303 459 Q HA 0.211 4.539 4.340 -0.019 0.000 0.303 459 Q C -0.760 174.886 176.000 -0.590 0.000 0.831 459 Q CA -0.411 54.931 55.803 -0.768 0.000 1.066 459 Q CB -0.005 28.455 28.738 -0.464 0.000 1.354 459 Q HN 0.641 nan 8.270 nan 0.000 0.394 460 Q N 1.849 121.403 119.800 -0.409 0.000 2.307 460 Q HA 0.308 4.637 4.340 -0.019 0.000 0.262 460 Q C -0.748 175.230 176.000 -0.035 0.000 0.961 460 Q CA -0.183 55.517 55.803 -0.172 0.000 0.882 460 Q CB 1.001 29.702 28.738 -0.062 0.000 1.264 460 Q HN 0.142 nan 8.270 nan 0.000 0.446 461 N N 1.954 120.713 118.700 0.098 0.000 2.412 461 N HA 0.014 4.743 4.740 -0.019 0.000 0.258 461 N C -0.619 175.030 175.510 0.231 0.000 1.236 461 N CA 0.342 53.568 53.050 0.293 0.000 0.882 461 N CB 0.575 39.213 38.487 0.252 0.000 1.066 461 N HN 0.519 nan 8.380 nan 0.000 0.465 462 S N 1.467 117.338 115.700 0.286 0.000 2.576 462 S HA 0.090 4.548 4.470 -0.019 0.000 0.276 462 S C 0.317 175.034 174.600 0.195 0.000 1.339 462 S CA -0.562 57.782 58.200 0.239 0.000 1.039 462 S CB 0.206 63.557 63.200 0.252 0.000 0.902 462 S HN 0.408 nan 8.310 nan 0.000 0.516 463 F N 3.541 123.513 119.950 0.037 0.000 2.580 463 F HA -0.030 4.486 4.527 -0.019 0.000 0.398 463 F C 1.479 177.216 175.800 -0.105 0.000 1.023 463 F CA 0.315 58.315 58.000 -0.001 0.000 1.188 463 F CB 0.333 39.358 39.000 0.042 0.000 1.005 463 F HN 0.645 nan 8.300 nan 0.000 0.546 464 K N 4.521 124.443 120.400 -0.797 0.000 2.355 464 K HA 0.058 4.367 4.320 -0.019 0.000 0.198 464 K C 0.909 176.982 176.600 -0.879 0.000 1.039 464 K CA 0.192 55.907 56.287 -0.954 0.000 1.075 464 K CB -0.107 31.556 32.500 -1.395 0.000 0.870 464 K HN 0.663 nan 8.250 nan 0.000 0.540 465 H N 0.479 118.928 119.070 -1.036 0.000 2.482 465 H HA 0.093 4.638 4.556 -0.019 0.000 0.286 465 H C 0.438 175.535 175.328 -0.385 0.000 1.017 465 H CA 1.144 56.800 56.048 -0.655 0.000 1.322 465 H CB 0.854 30.286 29.762 -0.551 0.000 1.426 465 H HN 0.246 nan 8.280 nan 0.000 0.546 466 T N 0.000 114.470 114.554 -0.140 0.000 3.816 466 T HA 0.000 4.339 4.350 -0.019 0.000 0.228 466 T CA 0.000 62.200 62.100 0.167 0.000 1.349 466 T CB 0.000 68.948 68.868 0.134 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658